REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3i6s_1_A DATA FIRST_RESID 113 DATA SEQUENCE TTHTSDFLKL NPSSGLWPAS GLGQDVIVAV LDSGIWPESA SFQDDGMPEI DATA SEQUENCE PKRWKGIcKP GTQFNASMcN RKLIGANYFN KGILANDPTV NITMNSARDT DATA SEQUENCE DGHGTHCASI TAGNFAKGVS HFGYAPGTAR GVAPRARLAV YKFSFNEGTF DATA SEQUENCE TSDLIAAMDQ AVADGVDMIS ISYGYRFIPL YEDAISIASF GAMMKGVLVS DATA SEQUENCE ASAGNRGPGI GSLNNGSPWI LCVASGHTDR TFAGTLTLGN GLKIRGWSLF DATA SEQUENCE PARAFVRDSP VIYNKTLSDc SSEELLSQVE NPENTIVIcD DNGDFSDQMR DATA SEQUENCE IITRARLKAA IFISEDPGVF RSATFPNPGV VVNKKEGKQV INYVKNSVTP DATA SEQUENCE TATITFQETY LDTKPAPVVA ASSARGPSRS YLGISKPDIL APGVLILAAY DATA SEQUENCE PPNVFATSIG TNILLSTDYI LESGTSMAAP HAAGIAAMLK AAHPEWSPSA DATA SEQUENCE IRSAMMTTAD PLDNTRKPIK DSDNNKAATP LDMGAGHVDP NRALDPGLVY DATA SEQUENCE DATPQDYVNL LcSLNFTEEQ FKTIARSSAS HXcSNPSADL NYPSFIALYS DATA SEQUENCE IEGNFTLLEQ KFKRTVTNVG XXAATYKAKL KAPKNSTISV SPQILVFKNX DATA SEQUENCE NEKQSYTLTI RYIGDXXXSR NVGSITWVEQ NGNHSVRSPI VTSPIIEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 113 T HA 0.000 nan 4.350 nan 0.000 0.228 113 T C 0.000 174.775 174.700 0.124 0.000 1.109 113 T CA 0.000 62.185 62.100 0.142 0.000 1.349 113 T CB 0.000 68.916 68.868 0.080 0.000 0.612 114 T N -1.403 113.231 114.554 0.134 0.000 3.100 114 T HA 0.184 4.532 4.350 -0.004 0.000 0.253 114 T C 1.184 176.006 174.700 0.203 0.000 1.118 114 T CA 1.364 63.541 62.100 0.129 0.000 1.058 114 T CB -0.189 68.731 68.868 0.088 0.000 0.953 114 T HN 0.612 nan 8.240 nan 0.000 0.515 115 H N -0.588 118.543 119.070 0.103 0.000 3.329 115 H HA 0.342 4.895 4.556 -0.004 0.000 0.234 115 H C 1.994 177.405 175.328 0.138 0.000 0.957 115 H CA 0.738 56.844 56.048 0.097 0.000 1.066 115 H CB 0.194 29.990 29.762 0.056 0.000 1.435 115 H HN 0.069 nan 8.280 nan 0.000 0.513 116 T N -0.040 114.540 114.554 0.043 0.000 2.685 116 T HA -0.230 4.118 4.350 -0.004 0.000 0.268 116 T C 2.107 176.829 174.700 0.037 0.000 1.034 116 T CA 2.477 64.608 62.100 0.051 0.000 1.149 116 T CB -0.445 68.561 68.868 0.229 0.000 0.860 116 T HN 0.612 nan 8.240 nan 0.000 0.449 117 S N 0.861 116.596 115.700 0.057 0.000 2.428 117 S HA -0.102 4.366 4.470 -0.004 0.000 0.230 117 S C 1.663 176.173 174.600 -0.150 0.000 1.014 117 S CA 1.012 59.211 58.200 -0.002 0.000 0.957 117 S CB -0.266 63.002 63.200 0.113 0.000 0.784 117 S HN 0.412 nan 8.310 nan 0.000 0.499 118 D N 0.993 121.311 120.400 -0.136 0.000 2.117 118 D HA -0.018 4.620 4.640 -0.004 0.000 0.198 118 D C 1.509 177.720 176.300 -0.148 0.000 0.982 118 D CA 0.886 54.801 54.000 -0.142 0.000 0.828 118 D CB -0.502 40.273 40.800 -0.042 0.000 0.967 118 D HN 0.542 nan 8.370 nan 0.000 0.464 119 F N 1.013 120.687 119.950 -0.460 0.000 2.269 119 F HA -0.099 4.426 4.527 -0.004 0.000 0.301 119 F C 1.846 177.569 175.800 -0.129 0.000 1.082 119 F CA 0.808 58.618 58.000 -0.317 0.000 1.360 119 F CB 0.158 38.941 39.000 -0.362 0.000 1.041 119 F HN -0.114 nan 8.300 nan 0.000 0.512 120 L N 0.067 121.173 121.223 -0.195 0.000 2.592 120 L HA 0.056 4.393 4.340 -0.004 0.000 0.227 120 L C 0.938 177.674 176.870 -0.223 0.000 1.127 120 L CA 0.396 55.097 54.840 -0.231 0.000 0.884 120 L CB -0.307 41.669 42.059 -0.139 0.000 1.065 120 L HN 0.120 nan 8.230 nan 0.000 0.457 121 K N -0.956 119.311 120.400 -0.221 0.000 3.553 121 K HA -0.166 4.152 4.320 -0.004 0.000 0.303 121 K C 0.106 176.530 176.600 -0.292 0.000 1.327 121 K CA 0.450 56.614 56.287 -0.206 0.000 0.983 121 K CB -1.742 30.660 32.500 -0.162 0.000 1.275 121 K HN 0.207 nan 8.250 nan 0.000 0.453 122 L N 2.454 123.415 121.223 -0.436 0.000 2.456 122 L HA 0.134 4.472 4.340 -0.004 0.000 0.272 122 L C 0.751 177.051 176.870 -0.951 0.000 1.189 122 L CA 0.337 54.690 54.840 -0.812 0.000 0.846 122 L CB 0.211 41.562 42.059 -1.180 0.000 1.111 122 L HN 0.310 nan 8.230 nan 0.000 0.475 123 N N 1.756 119.964 118.700 -0.821 0.000 3.127 123 N HA 0.248 4.986 4.740 -0.004 0.000 0.239 123 N C -2.876 172.701 175.510 0.112 0.000 1.407 123 N CA -1.406 51.437 53.050 -0.346 0.000 0.891 123 N CB 2.048 40.435 38.487 -0.167 0.000 1.447 123 N HN 0.036 nan 8.380 nan 0.000 0.507 124 P HA 0.105 nan 4.420 nan 0.000 0.225 124 P C 1.095 178.489 177.300 0.157 0.000 1.156 124 P CA 0.845 64.134 63.100 0.315 0.000 0.787 124 P CB 0.281 32.131 31.700 0.249 0.000 0.802 125 S N -0.472 115.282 115.700 0.091 0.000 2.338 125 S HA -0.014 4.453 4.470 -0.004 0.000 0.218 125 S C 1.156 175.784 174.600 0.046 0.000 1.032 125 S CA 1.417 59.647 58.200 0.051 0.000 0.999 125 S CB -0.530 62.684 63.200 0.024 0.000 0.905 125 S HN 0.345 nan 8.310 nan 0.000 0.439 126 S N -1.392 114.328 115.700 0.034 0.000 2.671 126 S HA 0.757 5.225 4.470 -0.004 0.000 0.277 126 S C 0.062 174.670 174.600 0.013 0.000 1.165 126 S CA -0.318 57.896 58.200 0.022 0.000 0.822 126 S CB 1.331 64.533 63.200 0.004 0.000 1.150 126 S HN 1.102 nan 8.310 nan 0.000 0.479 127 G N 0.385 109.192 108.800 0.012 0.000 2.484 127 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.225 127 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.225 127 G C 0.356 175.278 174.900 0.036 0.000 1.250 127 G CA -0.100 45.002 45.100 0.004 0.000 0.926 127 G HN 1.250 nan 8.290 nan 0.000 0.581 128 L N -1.083 120.166 121.223 0.043 0.000 2.056 128 L HA 0.019 4.357 4.340 -0.004 0.000 0.207 128 L C 2.850 179.848 176.870 0.213 0.000 1.078 128 L CA 2.246 57.142 54.840 0.094 0.000 0.749 128 L CB -0.345 41.775 42.059 0.101 0.000 0.901 128 L HN 0.671 nan 8.230 nan 0.000 0.433 129 W N 1.029 122.323 121.300 -0.011 0.000 2.329 129 W HA -0.140 4.519 4.660 -0.003 0.000 0.324 129 W C -0.214 176.300 176.519 -0.008 0.000 1.222 129 W CA 1.110 58.455 57.345 0.000 0.000 1.270 129 W CB -2.452 27.024 29.460 0.027 0.000 1.167 129 W HN 0.196 nan 8.180 nan 0.000 0.467 130 P HA -0.180 nan 4.420 nan 0.000 0.215 130 P C 1.425 178.755 177.300 0.048 0.000 1.157 130 P CA 3.137 66.305 63.100 0.114 0.000 0.868 130 P CB -0.425 31.331 31.700 0.095 0.000 0.788 131 A N 0.548 123.389 122.820 0.034 0.000 1.986 131 A HA -0.187 4.130 4.320 -0.004 0.000 0.220 131 A C 2.261 179.807 177.584 -0.063 0.000 1.171 131 A CA 2.663 54.681 52.037 -0.032 0.000 0.640 131 A CB -1.401 17.564 19.000 -0.058 0.000 0.811 131 A HN 0.455 nan 8.150 nan 0.000 0.451 132 S N -2.836 112.849 115.700 -0.025 0.000 2.539 132 S HA 0.417 4.885 4.470 -0.004 0.000 0.221 132 S C 1.240 175.809 174.600 -0.052 0.000 0.987 132 S CA 1.016 59.184 58.200 -0.053 0.000 0.929 132 S CB -0.145 63.037 63.200 -0.029 0.000 0.832 132 S HN 1.946 nan 8.310 nan 0.000 0.492 133 G N 2.511 111.290 108.800 -0.036 0.000 2.273 133 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.280 133 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.280 133 G C 0.494 175.325 174.900 -0.115 0.000 1.047 133 G CA 0.137 45.204 45.100 -0.055 0.000 0.869 133 G HN 1.138 nan 8.290 nan 0.000 0.502 134 L N -3.103 118.019 121.223 -0.169 0.000 4.179 134 L HA -0.284 4.054 4.340 -0.004 0.000 0.418 134 L C 1.981 178.709 176.870 -0.237 0.000 1.168 134 L CA 1.024 55.641 54.840 -0.371 0.000 0.972 134 L CB -1.734 39.999 42.059 -0.544 0.000 2.005 134 L HN 2.107 nan 8.230 nan 0.000 0.935 135 G N -0.198 108.524 108.800 -0.131 0.000 2.143 135 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.249 135 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.249 135 G C 0.906 175.751 174.900 -0.091 0.000 0.981 135 G CA 0.858 45.902 45.100 -0.094 0.000 0.665 135 G HN 0.769 nan 8.290 nan 0.000 0.528 136 Q N -0.504 119.240 119.800 -0.094 0.000 2.197 136 Q HA -0.133 4.205 4.340 -0.004 0.000 0.207 136 Q C 1.555 177.516 176.000 -0.064 0.000 0.984 136 Q CA 1.870 57.626 55.803 -0.079 0.000 0.869 136 Q CB -0.202 28.496 28.738 -0.067 0.000 0.906 136 Q HN 0.409 nan 8.270 nan 0.000 0.426 137 D N 0.083 120.451 120.400 -0.054 0.000 2.342 137 D HA 0.168 4.806 4.640 -0.004 0.000 0.221 137 D C -0.753 175.526 176.300 -0.035 0.000 1.101 137 D CA -0.153 53.824 54.000 -0.038 0.000 0.837 137 D CB 0.755 41.538 40.800 -0.028 0.000 0.938 137 D HN 0.091 nan 8.370 nan 0.000 0.508 138 V N 0.287 120.171 119.914 -0.049 0.000 3.019 138 V HA 0.529 4.647 4.120 -0.004 0.000 0.317 138 V C -0.678 175.374 176.094 -0.069 0.000 1.094 138 V CA -0.850 61.426 62.300 -0.040 0.000 1.000 138 V CB 2.259 34.065 31.823 -0.029 0.000 1.060 138 V HN -0.053 nan 8.190 nan 0.000 0.443 139 I N 3.656 124.191 120.570 -0.058 0.000 2.499 139 I HA 0.499 4.667 4.170 -0.004 0.000 0.288 139 I C -0.929 175.161 176.117 -0.043 0.000 1.048 139 I CA -0.812 60.422 61.300 -0.110 0.000 1.062 139 I CB 1.942 39.832 38.000 -0.184 0.000 1.238 139 I HN 0.360 nan 8.210 nan 0.000 0.426 140 V N 6.015 125.904 119.914 -0.041 0.000 2.448 140 V HA 0.860 4.978 4.120 -0.004 0.000 0.295 140 V C -0.203 175.927 176.094 0.060 0.000 1.025 140 V CA -0.152 62.159 62.300 0.019 0.000 0.859 140 V CB 1.594 33.429 31.823 0.022 0.000 0.988 140 V HN 0.814 nan 8.190 nan 0.000 0.431 141 A N 5.876 128.770 122.820 0.124 0.000 2.301 141 A HA 0.796 5.114 4.320 -0.004 0.000 0.312 141 A C -0.626 177.089 177.584 0.219 0.000 1.182 141 A CA -0.520 51.667 52.037 0.251 0.000 0.826 141 A CB 1.435 20.599 19.000 0.272 0.000 1.134 141 A HN 1.212 nan 8.150 nan 0.000 0.501 142 V N 3.925 124.003 119.914 0.273 0.000 2.334 142 V HA 0.217 4.335 4.120 -0.004 0.000 0.281 142 V C -0.767 175.521 176.094 0.322 0.000 1.016 142 V CA -0.513 61.930 62.300 0.238 0.000 0.832 142 V CB 0.944 32.864 31.823 0.162 0.000 0.999 142 V HN 0.692 nan 8.190 nan 0.000 0.439 143 L N 5.208 126.628 121.223 0.328 0.000 2.342 143 L HA 0.509 4.847 4.340 -0.004 0.000 0.285 143 L C 0.139 177.283 176.870 0.456 0.000 1.095 143 L CA 0.680 55.774 54.840 0.424 0.000 0.843 143 L CB -0.098 42.158 42.059 0.329 0.000 1.201 143 L HN 0.589 nan 8.230 nan 0.000 0.445 144 D N -0.204 120.359 120.400 0.271 0.000 2.533 144 D HA 0.375 5.013 4.640 -0.004 0.000 0.247 144 D C 0.413 176.587 176.300 -0.211 0.000 1.056 144 D CA -0.273 53.788 54.000 0.102 0.000 1.054 144 D CB 2.053 42.916 40.800 0.105 0.000 1.400 144 D HN 0.339 nan 8.370 nan 0.000 0.533 145 S N -0.584 115.055 115.700 -0.102 0.000 2.660 145 S HA 0.490 4.958 4.470 -0.004 0.000 0.227 145 S C 1.016 175.501 174.600 -0.192 0.000 0.948 145 S CA 0.488 58.560 58.200 -0.213 0.000 0.948 145 S CB -0.372 62.778 63.200 -0.083 0.000 0.779 145 S HN 0.849 nan 8.310 nan 0.000 0.487 146 G N 0.814 109.541 108.800 -0.122 0.000 2.482 146 G HA2 -0.071 3.887 3.960 -0.004 0.000 0.214 146 G HA3 -0.071 3.887 3.960 -0.004 0.000 0.214 146 G C -0.892 173.975 174.900 -0.054 0.000 1.271 146 G CA -0.333 44.696 45.100 -0.119 0.000 0.944 146 G HN 0.891 nan 8.290 nan 0.000 0.568 147 I N -1.160 119.382 120.570 -0.046 0.000 2.918 147 I HA 0.538 4.706 4.170 -0.004 0.000 0.301 147 I C -1.342 174.839 176.117 0.107 0.000 1.312 147 I CA -1.050 60.235 61.300 -0.026 0.000 1.007 147 I CB 2.046 39.917 38.000 -0.215 0.000 1.281 147 I HN 0.839 nan 8.210 nan 0.000 0.440 148 W N 8.424 129.726 121.300 0.003 0.000 2.295 148 W HA 0.343 5.001 4.660 -0.003 0.000 0.333 148 W C -2.079 174.519 176.519 0.132 0.000 0.990 148 W CA -1.966 55.415 57.345 0.060 0.000 1.453 148 W CB 1.270 30.758 29.460 0.047 0.000 1.263 148 W HN 0.402 nan 8.180 nan 0.000 0.380 149 P HA -0.249 nan 4.420 nan 0.000 0.217 149 P C 1.112 178.455 177.300 0.071 0.000 1.150 149 P CA 1.918 64.985 63.100 -0.055 0.000 0.832 149 P CB 0.121 31.670 31.700 -0.252 0.000 0.787 150 E N 0.153 120.311 120.200 -0.070 0.000 2.512 150 E HA 0.004 4.352 4.350 -0.004 0.000 0.195 150 E C 0.650 177.376 176.600 0.210 0.000 1.083 150 E CA 0.035 56.463 56.400 0.047 0.000 0.873 150 E CB -0.652 29.036 29.700 -0.020 0.000 0.897 150 E HN 0.083 nan 8.360 nan 0.000 0.514 151 S N 0.272 116.177 115.700 0.342 0.000 2.572 151 S HA 0.304 4.772 4.470 -0.004 0.000 0.279 151 S C 1.303 175.929 174.600 0.043 0.000 1.341 151 S CA 0.217 58.525 58.200 0.179 0.000 1.043 151 S CB 1.250 64.491 63.200 0.068 0.000 0.887 151 S HN 0.307 nan 8.310 nan 0.000 0.516 152 A N 4.042 126.883 122.820 0.035 0.000 1.978 152 A HA -0.032 4.286 4.320 -0.004 0.000 0.220 152 A C 2.311 179.863 177.584 -0.054 0.000 1.170 152 A CA 2.053 54.113 52.037 0.038 0.000 0.636 152 A CB -1.154 17.904 19.000 0.096 0.000 0.810 152 A HN 0.869 nan 8.150 nan 0.000 0.448 153 S N -1.049 114.514 115.700 -0.229 0.000 2.469 153 S HA -0.047 4.421 4.470 -0.004 0.000 0.238 153 S C 0.759 175.089 174.600 -0.450 0.000 0.998 153 S CA 1.014 58.947 58.200 -0.445 0.000 0.957 153 S CB -0.436 62.306 63.200 -0.763 0.000 0.764 153 S HN 0.656 nan 8.310 nan 0.000 0.514 154 F N 0.759 120.737 119.950 0.046 0.000 2.668 154 F HA 0.325 4.850 4.527 -0.004 0.000 0.301 154 F C 0.756 176.560 175.800 0.007 0.000 1.106 154 F CA -0.789 57.220 58.000 0.016 0.000 1.289 154 F CB 0.326 39.338 39.000 0.020 0.000 1.006 154 F HN -0.030 nan 8.300 nan 0.000 0.535 155 Q N 1.186 121.054 119.800 0.113 0.000 2.249 155 Q HA 0.180 4.518 4.340 -0.004 0.000 0.226 155 Q C -0.123 175.911 176.000 0.056 0.000 0.983 155 Q CA -0.117 55.730 55.803 0.073 0.000 0.930 155 Q CB 0.933 29.701 28.738 0.050 0.000 1.193 155 Q HN 0.258 nan 8.270 nan 0.000 0.508 156 D N -1.073 119.350 120.400 0.039 0.000 3.010 156 D HA 0.137 4.774 4.640 -0.004 0.000 0.347 156 D C -0.378 175.936 176.300 0.024 0.000 1.340 156 D CA -0.277 53.739 54.000 0.027 0.000 0.858 156 D CB 0.204 41.015 40.800 0.018 0.000 1.111 156 D HN 0.122 nan 8.370 nan 0.000 0.482 157 D N 0.627 121.047 120.400 0.032 0.000 2.117 157 D HA -0.012 4.626 4.640 -0.004 0.000 0.198 157 D C 1.971 178.285 176.300 0.023 0.000 0.982 157 D CA 1.485 55.502 54.000 0.028 0.000 0.828 157 D CB -0.006 40.814 40.800 0.034 0.000 0.967 157 D HN 0.516 nan 8.370 nan 0.000 0.464 158 G N -0.914 107.907 108.800 0.034 0.000 3.502 158 G HA2 0.132 4.090 3.960 -0.004 0.000 0.267 158 G HA3 0.132 4.090 3.960 -0.004 0.000 0.267 158 G C 0.245 175.150 174.900 0.009 0.000 1.090 158 G CA -0.285 44.828 45.100 0.023 0.000 0.795 158 G HN -0.031 nan 8.290 nan 0.000 0.535 159 M N 2.455 122.058 119.600 0.005 0.000 2.120 159 M HA 0.308 4.786 4.480 -0.004 0.000 0.354 159 M C -2.193 174.102 176.300 -0.008 0.000 1.287 159 M CA -3.007 52.288 55.300 -0.008 0.000 1.103 159 M CB 0.929 33.523 32.600 -0.010 0.000 1.623 159 M HN -0.038 nan 8.290 nan 0.000 0.471 160 P HA 0.150 nan 4.420 nan 0.000 0.274 160 P C -0.379 176.918 177.300 -0.006 0.000 1.260 160 P CA -0.327 62.768 63.100 -0.009 0.000 0.793 160 P CB 0.607 32.300 31.700 -0.012 0.000 1.048 161 E N -0.357 119.844 120.200 0.002 0.000 2.459 161 E HA 0.035 4.383 4.350 -0.004 0.000 0.264 161 E C 0.165 176.771 176.600 0.011 0.000 1.055 161 E CA -0.010 56.396 56.400 0.010 0.000 0.957 161 E CB 0.046 29.756 29.700 0.016 0.000 0.952 161 E HN 0.314 nan 8.360 nan 0.000 0.448 162 I N 4.151 124.735 120.570 0.023 0.000 2.556 162 I HA 0.046 4.214 4.170 -0.004 0.000 0.284 162 I C -1.662 174.491 176.117 0.060 0.000 1.114 162 I CA -1.765 59.554 61.300 0.032 0.000 1.418 162 I CB -0.077 37.964 38.000 0.068 0.000 1.394 162 I HN 0.264 nan 8.210 nan 0.000 0.552 163 P HA 0.010 nan 4.420 nan 0.000 0.265 163 P C 0.094 177.469 177.300 0.125 0.000 1.193 163 P CA -0.242 62.903 63.100 0.075 0.000 0.765 163 P CB 0.536 32.275 31.700 0.066 0.000 0.823 164 K N 4.181 124.637 120.400 0.093 0.000 2.063 164 K HA -0.228 4.090 4.320 -0.004 0.000 0.208 164 K C 2.041 178.707 176.600 0.111 0.000 1.048 164 K CA 1.254 57.596 56.287 0.091 0.000 0.928 164 K CB -0.441 32.093 32.500 0.057 0.000 0.713 164 K HN 0.248 nan 8.250 nan 0.000 0.442 165 R N 0.967 121.537 120.500 0.116 0.000 2.178 165 R HA -0.195 4.143 4.340 -0.004 0.000 0.257 165 R C 0.387 176.790 176.300 0.172 0.000 1.163 165 R CA 1.351 57.526 56.100 0.125 0.000 0.981 165 R CB -0.314 30.064 30.300 0.131 0.000 0.878 165 R HN 0.558 nan 8.270 nan 0.000 0.454 166 W N 1.413 122.727 121.300 0.024 0.000 2.266 166 W HA 0.126 4.784 4.660 -0.003 0.000 0.317 166 W C -0.571 175.964 176.519 0.027 0.000 1.310 166 W CA -0.064 57.299 57.345 0.030 0.000 1.207 166 W CB 0.737 30.215 29.460 0.031 0.000 1.199 166 W HN 0.058 nan 8.180 nan 0.000 0.544 167 K N 3.661 123.610 120.400 -0.753 0.000 2.589 167 K HA 0.196 4.513 4.320 -0.004 0.000 0.198 167 K C 0.699 176.820 176.600 -0.798 0.000 1.114 167 K CA -0.266 55.673 56.287 -0.580 0.000 1.070 167 K CB 0.816 33.138 32.500 -0.296 0.000 0.860 167 K HN 0.489 nan 8.250 nan 0.000 0.536 168 G N 1.586 109.384 108.800 -1.670 0.000 2.544 168 G HA2 0.253 4.211 3.960 -0.004 0.000 0.242 168 G HA3 0.253 4.211 3.960 -0.004 0.000 0.242 168 G C 0.279 175.025 174.900 -0.257 0.000 1.247 168 G CA -0.435 44.076 45.100 -0.981 0.000 0.840 168 G HN 0.307 nan 8.290 nan 0.000 0.578 169 I N -1.729 118.783 120.570 -0.097 0.000 2.783 169 I HA 0.536 4.704 4.170 -0.004 0.000 0.312 169 I C -0.297 175.848 176.117 0.046 0.000 0.988 169 I CA -1.055 60.232 61.300 -0.021 0.000 1.182 169 I CB 1.952 39.919 38.000 -0.054 0.000 1.368 169 I HN 0.337 nan 8.210 nan 0.000 0.511 170 c N 4.636 123.273 118.600 0.061 0.000 2.185 170 c HA 0.319 4.887 4.570 -0.004 0.000 0.357 170 c C 0.479 174.616 174.090 0.077 0.000 1.053 170 c CA -0.633 55.756 56.329 0.099 0.000 1.552 170 c CB -1.358 41.243 42.510 0.152 0.000 1.679 170 c HN 0.834 nan 8.230 nan 0.000 0.453 171 K N 5.202 125.601 120.400 -0.001 0.000 2.412 171 K HA 0.239 4.557 4.320 -0.004 0.000 0.284 171 K C -2.152 174.509 176.600 0.103 0.000 1.046 171 K CA -0.714 55.571 56.287 -0.003 0.000 0.999 171 K CB 0.582 33.000 32.500 -0.137 0.000 0.941 171 K HN 0.369 nan 8.250 nan 0.000 0.474 172 P HA 0.209 nan 4.420 nan 0.000 0.271 172 P C -0.343 177.073 177.300 0.193 0.000 1.233 172 P CA -0.361 62.844 63.100 0.175 0.000 0.789 172 P CB 1.131 32.898 31.700 0.111 0.000 0.951 173 G N -0.914 107.962 108.800 0.127 0.000 2.341 173 G HA2 0.292 4.250 3.960 -0.004 0.000 0.299 173 G HA3 0.292 4.250 3.960 -0.004 0.000 0.299 173 G C -1.221 173.684 174.900 0.010 0.000 1.274 173 G CA -0.571 44.546 45.100 0.028 0.000 0.853 173 G HN 0.388 nan 8.290 nan 0.000 0.493 174 T N 1.561 116.087 114.554 -0.047 0.000 2.905 174 T HA 0.211 4.559 4.350 -0.004 0.000 0.299 174 T C 0.843 175.549 174.700 0.010 0.000 1.024 174 T CA 1.344 63.435 62.100 -0.016 0.000 1.151 174 T CB 0.354 69.207 68.868 -0.025 0.000 0.987 174 T HN 0.684 nan 8.240 nan 0.000 0.535 175 Q N 0.055 119.858 119.800 0.005 0.000 2.437 175 Q HA -0.222 4.116 4.340 -0.004 0.000 0.274 175 Q C -0.570 175.418 176.000 -0.020 0.000 1.165 175 Q CA 0.760 56.547 55.803 -0.027 0.000 0.925 175 Q CB -1.336 27.373 28.738 -0.047 0.000 1.327 175 Q HN 0.702 nan 8.270 nan 0.000 0.505 176 F N 0.935 120.808 119.950 -0.129 0.000 2.653 176 F HA 0.384 4.908 4.527 -0.004 0.000 0.327 176 F C -0.371 175.380 175.800 -0.083 0.000 1.195 176 F CA -1.018 56.901 58.000 -0.135 0.000 0.993 176 F CB 1.064 39.966 39.000 -0.164 0.000 1.259 176 F HN 0.119 nan 8.300 nan 0.000 0.478 177 N N 3.419 122.127 118.700 0.014 0.000 2.545 177 N HA 0.562 5.300 4.740 -0.004 0.000 0.289 177 N C 0.003 175.564 175.510 0.084 0.000 1.279 177 N CA -0.405 52.688 53.050 0.072 0.000 0.824 177 N CB 1.424 39.905 38.487 -0.009 0.000 1.395 177 N HN 0.461 nan 8.380 nan 0.000 0.526 178 A N -0.634 122.234 122.820 0.081 0.000 2.248 178 A HA -0.016 4.302 4.320 -0.004 0.000 0.210 178 A C 1.333 178.942 177.584 0.041 0.000 1.174 178 A CA 1.218 53.306 52.037 0.085 0.000 0.750 178 A CB -1.158 17.876 19.000 0.058 0.000 0.780 178 A HN 0.793 nan 8.150 nan 0.000 0.478 179 S N -2.386 113.306 115.700 -0.014 0.000 2.540 179 S HA 0.167 4.635 4.470 -0.004 0.000 0.218 179 S C 1.274 175.820 174.600 -0.089 0.000 0.977 179 S CA 0.364 58.542 58.200 -0.038 0.000 0.918 179 S CB -0.230 62.941 63.200 -0.047 0.000 0.806 179 S HN 0.254 nan 8.310 nan 0.000 0.496 180 M N 1.634 121.140 119.600 -0.157 0.000 2.630 180 M HA 0.299 4.777 4.480 -0.004 0.000 0.254 180 M C 0.242 176.454 176.300 -0.147 0.000 1.092 180 M CA -0.042 55.055 55.300 -0.337 0.000 1.087 180 M CB -0.843 31.152 32.600 -1.008 0.000 1.453 180 M HN 0.432 nan 8.290 nan 0.000 0.509 181 c N 1.017 119.611 118.600 -0.011 0.000 2.325 181 c HA 0.711 5.279 4.570 -0.004 0.000 0.370 181 c C 0.528 174.625 174.090 0.013 0.000 1.217 181 c CA -0.780 55.569 56.329 0.035 0.000 2.254 181 c CB 0.929 43.494 42.510 0.092 0.000 2.282 181 c HN 0.714 nan 8.230 nan 0.000 0.564 182 N N -0.415 118.295 118.700 0.017 0.000 3.449 182 N HA 0.268 5.006 4.740 -0.004 0.000 0.312 182 N C -0.113 175.401 175.510 0.007 0.000 1.582 182 N CA -0.914 52.144 53.050 0.013 0.000 0.850 182 N CB 0.321 38.813 38.487 0.009 0.000 1.822 182 N HN 0.444 nan 8.380 nan 0.000 0.577 183 R N -0.781 119.721 120.500 0.004 0.000 2.357 183 R HA -0.004 4.334 4.340 -0.004 0.000 0.202 183 R C 0.834 177.116 176.300 -0.030 0.000 1.047 183 R CA 1.005 57.099 56.100 -0.010 0.000 1.034 183 R CB -0.172 30.126 30.300 -0.003 0.000 0.875 183 R HN 0.651 nan 8.270 nan 0.000 0.473 184 K N 0.722 121.112 120.400 -0.016 0.000 2.267 184 K HA 0.116 4.434 4.320 -0.004 0.000 0.213 184 K C 0.778 177.358 176.600 -0.033 0.000 1.060 184 K CA 0.091 56.370 56.287 -0.013 0.000 0.935 184 K CB 0.221 32.745 32.500 0.040 0.000 1.096 184 K HN -0.006 nan 8.250 nan 0.000 0.468 185 L N 4.763 125.980 121.223 -0.010 0.000 2.387 185 L HA 0.237 4.575 4.340 -0.004 0.000 0.267 185 L C 0.725 177.568 176.870 -0.046 0.000 1.197 185 L CA -0.039 54.771 54.840 -0.050 0.000 1.070 185 L CB 0.235 42.269 42.059 -0.042 0.000 1.349 185 L HN 0.557 nan 8.230 nan 0.000 0.422 186 I N -0.001 120.502 120.570 -0.112 0.000 3.226 186 I HA 0.307 4.475 4.170 -0.004 0.000 0.277 186 I C 0.711 176.883 176.117 0.091 0.000 1.243 186 I CA 0.208 61.458 61.300 -0.084 0.000 1.459 186 I CB 0.177 37.983 38.000 -0.322 0.000 1.093 186 I HN 0.480 nan 8.210 nan 0.000 0.453 187 G N 1.029 109.852 108.800 0.038 0.000 2.667 187 G HA2 0.762 4.720 3.960 -0.004 0.000 0.298 187 G HA3 0.762 4.720 3.960 -0.004 0.000 0.298 187 G C -1.688 173.200 174.900 -0.021 0.000 1.377 187 G CA -0.282 44.933 45.100 0.191 0.000 0.964 187 G HN 0.401 nan 8.290 nan 0.000 0.493 188 A N 1.552 124.340 122.820 -0.053 0.000 2.429 188 A HA 0.791 5.109 4.320 -0.004 0.000 0.289 188 A C -1.221 176.230 177.584 -0.222 0.000 1.043 188 A CA -0.721 51.203 52.037 -0.188 0.000 0.722 188 A CB 1.947 20.844 19.000 -0.171 0.000 1.243 188 A HN 0.690 nan 8.150 nan 0.000 0.415 189 N N 0.617 119.160 118.700 -0.263 0.000 2.396 189 N HA 0.704 5.442 4.740 -0.004 0.000 0.275 189 N C -1.666 173.734 175.510 -0.183 0.000 1.218 189 N CA -0.252 52.639 53.050 -0.265 0.000 0.812 189 N CB 2.059 40.413 38.487 -0.222 0.000 1.592 189 N HN 0.676 nan 8.380 nan 0.000 0.480 190 Y N -0.258 119.712 120.300 -0.550 0.000 2.581 190 Y HA 0.804 5.352 4.550 -0.004 0.000 0.345 190 Y C -1.597 173.959 175.900 -0.573 0.000 1.036 190 Y CA -1.307 56.612 58.100 -0.302 0.000 1.042 190 Y CB 1.076 39.520 38.460 -0.028 0.000 1.289 190 Y HN 0.230 nan 8.280 nan 0.000 0.471 191 F N 2.319 122.511 119.950 0.405 0.000 2.659 191 F HA 0.354 4.879 4.527 -0.003 0.000 0.342 191 F C -0.150 175.814 175.800 0.273 0.000 1.168 191 F CA -1.001 57.140 58.000 0.235 0.000 1.003 191 F CB 1.524 40.651 39.000 0.212 0.000 1.267 191 F HN 0.644 nan 8.300 nan 0.000 0.463 192 N N 0.598 119.389 118.700 0.152 0.000 2.159 192 N HA 0.074 4.811 4.740 -0.004 0.000 0.217 192 N C 0.814 176.243 175.510 -0.135 0.000 1.223 192 N CA -0.223 52.743 53.050 -0.139 0.000 0.896 192 N CB 0.087 38.304 38.487 -0.449 0.000 1.064 192 N HN 0.390 nan 8.380 nan 0.000 0.518 193 K N 0.555 120.925 120.400 -0.050 0.000 2.103 193 K HA -0.010 4.308 4.320 -0.004 0.000 0.207 193 K C 1.897 178.391 176.600 -0.177 0.000 1.048 193 K CA 1.500 57.731 56.287 -0.093 0.000 0.930 193 K CB -0.353 32.122 32.500 -0.040 0.000 0.716 193 K HN 0.353 nan 8.250 nan 0.000 0.444 194 G N 1.445 110.135 108.800 -0.184 0.000 2.442 194 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.219 194 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.219 194 G C 1.483 175.816 174.900 -0.945 0.000 1.141 194 G CA 0.789 45.633 45.100 -0.426 0.000 0.763 194 G HN 0.157 nan 8.290 nan 0.000 0.554 195 I N 0.197 120.369 120.570 -0.663 0.000 2.202 195 I HA -0.090 4.078 4.170 -0.004 0.000 0.242 195 I C 2.738 178.630 176.117 -0.375 0.000 1.091 195 I CA 0.607 61.567 61.300 -0.568 0.000 1.368 195 I CB -0.183 37.679 38.000 -0.230 0.000 1.058 195 I HN 0.132 nan 8.210 nan 0.000 0.410 196 L N 0.427 121.486 121.223 -0.274 0.000 1.994 196 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 196 L C 2.921 179.688 176.870 -0.172 0.000 1.071 196 L CA 1.459 56.190 54.840 -0.180 0.000 0.745 196 L CB -0.960 41.015 42.059 -0.140 0.000 0.892 196 L HN 0.238 nan 8.230 nan 0.000 0.431 197 A N 0.689 123.393 122.820 -0.194 0.000 1.903 197 A HA -0.339 3.979 4.320 -0.004 0.000 0.219 197 A C 2.029 179.517 177.584 -0.160 0.000 1.191 197 A CA 2.605 54.547 52.037 -0.158 0.000 0.638 197 A CB -1.055 17.851 19.000 -0.157 0.000 0.823 197 A HN 0.562 nan 8.150 nan 0.000 0.451 198 N N -0.885 117.658 118.700 -0.261 0.000 2.205 198 N HA -0.126 4.612 4.740 -0.004 0.000 0.186 198 N C -0.337 175.132 175.510 -0.068 0.000 1.015 198 N CA 1.625 54.577 53.050 -0.164 0.000 0.862 198 N CB 0.090 38.429 38.487 -0.247 0.000 0.986 198 N HN 0.384 nan 8.380 nan 0.000 0.429 199 D N -2.411 117.936 120.400 -0.088 0.000 2.296 199 D HA 0.170 4.808 4.640 -0.004 0.000 0.224 199 D C -2.533 173.736 176.300 -0.053 0.000 1.324 199 D CA -1.239 52.736 54.000 -0.042 0.000 0.940 199 D CB 1.067 41.864 40.800 -0.004 0.000 1.492 199 D HN -0.059 nan 8.370 nan 0.000 0.531 200 P HA 0.023 nan 4.420 nan 0.000 0.230 200 P C 1.179 178.458 177.300 -0.034 0.000 1.158 200 P CA 0.608 63.679 63.100 -0.049 0.000 0.769 200 P CB 0.393 32.067 31.700 -0.042 0.000 0.807 201 T N -0.818 113.723 114.554 -0.023 0.000 3.113 201 T HA 0.036 4.384 4.350 -0.004 0.000 0.263 201 T C 0.778 175.472 174.700 -0.010 0.000 1.143 201 T CA 0.355 62.447 62.100 -0.013 0.000 1.090 201 T CB -0.385 68.480 68.868 -0.005 0.000 0.922 201 T HN -0.124 nan 8.240 nan 0.000 0.521 202 V N 3.221 123.125 119.914 -0.016 0.000 2.614 202 V HA 0.209 4.327 4.120 -0.004 0.000 0.291 202 V C 0.173 176.258 176.094 -0.015 0.000 1.049 202 V CA -0.792 61.502 62.300 -0.010 0.000 1.038 202 V CB 0.981 32.797 31.823 -0.012 0.000 0.980 202 V HN 0.276 nan 8.190 nan 0.000 0.481 203 N N 4.534 123.233 118.700 -0.003 0.000 2.527 203 N HA 0.398 5.136 4.740 -0.004 0.000 0.236 203 N C -0.392 175.121 175.510 0.005 0.000 0.999 203 N CA -0.212 52.837 53.050 -0.001 0.000 0.935 203 N CB 1.008 39.499 38.487 0.007 0.000 1.132 203 N HN 0.548 nan 8.380 nan 0.000 0.511 204 I N 1.891 122.455 120.570 -0.010 0.000 2.406 204 I HA -0.035 4.133 4.170 -0.004 0.000 0.293 204 I C 1.485 177.623 176.117 0.034 0.000 1.101 204 I CA 0.065 61.366 61.300 0.002 0.000 1.334 204 I CB 0.250 38.211 38.000 -0.066 0.000 1.421 204 I HN 0.390 nan 8.210 nan 0.000 0.513 205 T N 5.100 119.688 114.554 0.057 0.000 2.684 205 T HA -0.179 4.169 4.350 -0.004 0.000 0.267 205 T C 0.943 175.677 174.700 0.057 0.000 1.036 205 T CA 1.362 63.494 62.100 0.054 0.000 1.148 205 T CB -0.122 68.782 68.868 0.060 0.000 0.863 205 T HN 0.408 nan 8.240 nan 0.000 0.436 206 M N 2.601 122.254 119.600 0.089 0.000 2.480 206 M HA 0.378 4.856 4.480 -0.004 0.000 0.320 206 M C -0.483 175.863 176.300 0.077 0.000 1.141 206 M CA -1.018 54.320 55.300 0.064 0.000 1.102 206 M CB -0.002 32.633 32.600 0.058 0.000 1.249 206 M HN -0.231 nan 8.290 nan 0.000 0.446 207 N N 2.262 120.964 118.700 0.003 0.000 3.254 207 N HA 0.253 4.991 4.740 -0.004 0.000 0.308 207 N C -1.274 173.975 175.510 -0.435 0.000 1.281 207 N CA 0.238 53.259 53.050 -0.048 0.000 1.212 207 N CB -0.010 38.471 38.487 -0.011 0.000 1.478 207 N HN 0.722 nan 8.380 nan 0.000 0.548 208 S N -1.274 114.033 115.700 -0.656 0.000 2.714 208 S HA 0.508 4.975 4.470 -0.004 0.000 0.280 208 S C 0.296 174.362 174.600 -0.890 0.000 1.200 208 S CA -0.294 57.107 58.200 -1.331 0.000 0.900 208 S CB 0.240 63.058 63.200 -0.635 0.000 1.235 208 S HN 0.043 nan 8.310 nan 0.000 0.512 209 A N 0.012 122.340 122.820 -0.820 0.000 2.238 209 A HA 0.339 4.657 4.320 -0.004 0.000 0.208 209 A C 1.017 178.390 177.584 -0.352 0.000 1.177 209 A CA 0.154 51.868 52.037 -0.538 0.000 0.804 209 A CB -0.638 18.009 19.000 -0.589 0.000 0.823 209 A HN 0.687 nan 8.150 nan 0.000 0.482 210 R N 1.077 121.438 120.500 -0.230 0.000 2.489 210 R HA 0.077 4.415 4.340 -0.004 0.000 0.287 210 R C -1.022 175.263 176.300 -0.024 0.000 1.053 210 R CA -0.197 55.893 56.100 -0.017 0.000 1.036 210 R CB 0.237 30.547 30.300 0.017 0.000 0.966 210 R HN 0.189 nan 8.270 nan 0.000 0.432 211 D N 2.492 122.946 120.400 0.090 0.000 2.295 211 D HA 0.012 4.649 4.640 -0.004 0.000 0.248 211 D C 0.368 176.751 176.300 0.139 0.000 1.154 211 D CA -0.001 54.045 54.000 0.076 0.000 0.857 211 D CB 1.467 42.327 40.800 0.100 0.000 1.117 211 D HN 0.654 nan 8.370 nan 0.000 0.468 212 T N -0.105 114.474 114.554 0.042 0.000 3.129 212 T HA 0.089 4.437 4.350 -0.004 0.000 0.267 212 T C 0.712 175.404 174.700 -0.014 0.000 1.018 212 T CA -0.284 61.842 62.100 0.044 0.000 0.903 212 T CB 0.289 69.192 68.868 0.059 0.000 1.067 212 T HN 0.355 nan 8.240 nan 0.000 0.549 213 D N 0.449 120.826 120.400 -0.039 0.000 2.716 213 D HA 0.240 4.878 4.640 -0.004 0.000 0.273 213 D C 1.739 177.964 176.300 -0.124 0.000 1.024 213 D CA 1.451 55.431 54.000 -0.033 0.000 0.944 213 D CB 0.651 41.458 40.800 0.012 0.000 1.186 213 D HN 0.497 nan 8.370 nan 0.000 0.485 214 G N 0.639 109.345 108.800 -0.157 0.000 2.436 214 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.204 214 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.204 214 G C 1.192 176.125 174.900 0.054 0.000 1.026 214 G CA 0.510 45.402 45.100 -0.345 0.000 0.658 214 G HN 0.429 nan 8.290 nan 0.000 0.499 215 H N 1.485 120.588 119.070 0.054 0.000 2.321 215 H HA -0.152 4.402 4.556 -0.004 0.000 0.295 215 H C 2.715 178.124 175.328 0.134 0.000 1.102 215 H CA 3.012 59.119 56.048 0.097 0.000 1.266 215 H CB -0.603 29.175 29.762 0.026 0.000 1.363 215 H HN 0.504 nan 8.280 nan 0.000 0.492 216 G N -1.038 107.910 108.800 0.245 0.000 2.408 216 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.217 216 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.217 216 G C 1.802 176.792 174.900 0.151 0.000 1.150 216 G CA 1.130 46.343 45.100 0.189 0.000 0.776 216 G HN 0.418 nan 8.290 nan 0.000 0.542 217 T N -0.226 114.425 114.554 0.163 0.000 2.777 217 T HA -0.072 4.276 4.350 -0.004 0.000 0.266 217 T C 2.030 176.915 174.700 0.309 0.000 1.040 217 T CA 1.444 63.697 62.100 0.256 0.000 1.141 217 T CB -0.308 68.707 68.868 0.244 0.000 0.868 217 T HN 0.433 nan 8.240 nan 0.000 0.444 218 H N 0.261 119.423 119.070 0.152 0.000 2.290 218 H HA -0.081 4.472 4.556 -0.004 0.000 0.298 218 H C 2.410 177.776 175.328 0.064 0.000 1.087 218 H CA 1.820 57.935 56.048 0.112 0.000 1.291 218 H CB -0.662 29.148 29.762 0.080 0.000 1.369 218 H HN 0.324 nan 8.280 nan 0.000 0.492 219 C N 0.291 119.668 119.300 0.128 0.000 2.413 219 C HA -0.121 4.337 4.460 -0.004 0.000 0.276 219 C C 3.093 178.129 174.990 0.077 0.000 1.236 219 C CA 0.987 60.042 59.018 0.060 0.000 1.735 219 C CB -1.361 26.425 27.740 0.078 0.000 2.031 219 C HN 0.767 nan 8.230 nan 0.000 0.474 220 A N 1.450 124.354 122.820 0.139 0.000 1.883 220 A HA -0.196 4.122 4.320 -0.004 0.000 0.217 220 A C 2.300 180.043 177.584 0.265 0.000 1.186 220 A CA 2.669 54.804 52.037 0.163 0.000 0.624 220 A CB -0.904 18.130 19.000 0.055 0.000 0.822 220 A HN 0.730 nan 8.150 nan 0.000 0.444 221 S N -0.059 115.827 115.700 0.309 0.000 2.387 221 S HA -0.050 4.418 4.470 -0.004 0.000 0.226 221 S C 1.857 176.444 174.600 -0.021 0.000 1.026 221 S CA 1.203 59.476 58.200 0.121 0.000 0.972 221 S CB -0.729 62.411 63.200 -0.099 0.000 0.814 221 S HN 0.476 nan 8.310 nan 0.000 0.477 222 I N 1.476 121.993 120.570 -0.089 0.000 2.264 222 I HA -0.168 4.000 4.170 -0.004 0.000 0.248 222 I C 2.918 178.939 176.117 -0.160 0.000 1.111 222 I CA 1.629 62.818 61.300 -0.184 0.000 1.382 222 I CB -0.625 37.208 38.000 -0.278 0.000 1.060 222 I HN 0.383 nan 8.210 nan 0.000 0.418 223 T N -0.643 113.867 114.554 -0.073 0.000 2.894 223 T HA 0.174 4.522 4.350 -0.004 0.000 0.258 223 T C 1.067 175.757 174.700 -0.017 0.000 1.043 223 T CA 1.327 63.404 62.100 -0.038 0.000 1.141 223 T CB 0.148 69.019 68.868 0.005 0.000 0.873 223 T HN 0.421 nan 8.240 nan 0.000 0.449 224 A N 0.155 122.976 122.820 0.002 0.000 2.524 224 A HA 0.611 4.929 4.320 -0.004 0.000 0.267 224 A C 0.738 178.316 177.584 -0.011 0.000 0.881 224 A CA 0.028 52.052 52.037 -0.021 0.000 1.077 224 A CB -0.096 18.898 19.000 -0.011 0.000 1.220 224 A HN 0.457 nan 8.150 nan 0.000 0.488 225 G N 0.680 109.466 108.800 -0.024 0.000 2.353 225 G HA2 0.277 4.235 3.960 -0.004 0.000 0.239 225 G HA3 0.277 4.235 3.960 -0.004 0.000 0.239 225 G C 0.053 174.841 174.900 -0.185 0.000 1.295 225 G CA -0.033 45.016 45.100 -0.086 0.000 0.884 225 G HN 0.329 nan 8.290 nan 0.000 0.537 226 N N 0.589 119.193 118.700 -0.160 0.000 2.467 226 N HA 0.205 4.943 4.740 -0.004 0.000 0.262 226 N C 0.086 175.480 175.510 -0.193 0.000 1.234 226 N CA -0.746 52.191 53.050 -0.189 0.000 0.952 226 N CB 0.201 38.658 38.487 -0.049 0.000 1.158 226 N HN 0.250 nan 8.380 nan 0.000 0.463 227 F N 0.745 120.662 119.950 -0.055 0.000 2.612 227 F HA 0.159 4.684 4.527 -0.004 0.000 0.389 227 F C 1.013 176.780 175.800 -0.055 0.000 1.055 227 F CA 0.025 57.997 58.000 -0.046 0.000 1.232 227 F CB 0.108 39.085 39.000 -0.039 0.000 1.044 227 F HN 0.337 nan 8.300 nan 0.000 0.560 228 A N 5.256 128.122 122.820 0.078 0.000 2.340 228 A HA 0.417 4.735 4.320 -0.004 0.000 0.297 228 A C -0.334 177.213 177.584 -0.061 0.000 1.195 228 A CA -1.043 50.984 52.037 -0.017 0.000 0.769 228 A CB 0.618 19.562 19.000 -0.094 0.000 1.163 228 A HN 0.573 nan 8.150 nan 0.000 0.472 229 K N 0.905 121.288 120.400 -0.028 0.000 2.355 229 K HA 0.319 4.637 4.320 -0.004 0.000 0.270 229 K C 1.105 177.655 176.600 -0.083 0.000 1.003 229 K CA 1.088 57.350 56.287 -0.041 0.000 0.957 229 K CB 0.706 33.192 32.500 -0.023 0.000 0.939 229 K HN 1.689 nan 8.250 nan 0.000 0.482 230 G N 0.816 109.568 108.800 -0.080 0.000 2.323 230 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.292 230 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.292 230 G C 0.107 174.932 174.900 -0.126 0.000 1.040 230 G CA 0.567 45.616 45.100 -0.084 0.000 0.942 230 G HN 0.475 nan 8.290 nan 0.000 0.506 231 V N -2.764 117.031 119.914 -0.200 0.000 2.975 231 V HA 1.020 5.138 4.120 -0.004 0.000 0.318 231 V C 0.290 176.276 176.094 -0.180 0.000 1.077 231 V CA 0.140 62.272 62.300 -0.279 0.000 1.000 231 V CB 1.960 33.346 31.823 -0.729 0.000 1.066 231 V HN 1.942 nan 8.190 nan 0.000 0.452 232 S N 0.361 115.983 115.700 -0.131 0.000 2.636 232 S HA 0.411 4.879 4.470 -0.004 0.000 0.266 232 S C -1.051 173.536 174.600 -0.022 0.000 1.147 232 S CA -0.394 57.779 58.200 -0.044 0.000 0.815 232 S CB 1.066 64.241 63.200 -0.042 0.000 1.119 232 S HN 1.563 nan 8.310 nan 0.000 0.470 233 H N 0.704 119.748 119.070 -0.044 0.000 2.741 233 H HA 0.538 5.092 4.556 -0.003 0.000 0.261 233 H C -0.670 174.721 175.328 0.104 0.000 1.365 233 H CA -0.624 55.390 56.048 -0.058 0.000 1.266 233 H CB -1.067 28.697 29.762 0.003 0.000 1.485 233 H HN 0.608 nan 8.280 nan 0.000 0.529 234 F N 3.075 122.917 119.950 -0.179 0.000 3.067 234 F HA -0.292 4.233 4.527 -0.004 0.000 0.279 234 F C 1.639 177.373 175.800 -0.110 0.000 0.945 234 F CA 1.168 59.073 58.000 -0.158 0.000 0.948 234 F CB -1.515 37.344 39.000 -0.235 0.000 0.898 234 F HN 0.887 nan 8.300 nan 0.000 0.746 235 G N -2.449 106.333 108.800 -0.029 0.000 2.258 235 G HA2 -0.347 3.610 3.960 -0.004 0.000 0.233 235 G HA3 -0.347 3.610 3.960 -0.004 0.000 0.233 235 G C 0.094 174.866 174.900 -0.213 0.000 1.006 235 G CA -0.061 44.943 45.100 -0.159 0.000 0.620 235 G HN 0.506 nan 8.290 nan 0.000 0.511 236 Y N 0.172 120.485 120.300 0.021 0.000 2.307 236 Y HA 0.478 5.026 4.550 -0.004 0.000 0.324 236 Y C 1.340 177.269 175.900 0.049 0.000 1.238 236 Y CA 0.480 58.570 58.100 -0.017 0.000 1.280 236 Y CB 1.392 39.660 38.460 -0.320 0.000 1.248 236 Y HN 1.327 nan 8.280 nan 0.000 0.508 237 A N 1.333 124.363 122.820 0.349 0.000 2.745 237 A HA -0.171 4.147 4.320 -0.004 0.000 0.296 237 A C -2.524 175.135 177.584 0.125 0.000 1.500 237 A CA -0.096 52.112 52.037 0.285 0.000 0.766 237 A CB -2.311 16.899 19.000 0.349 0.000 1.030 237 A HN 0.420 nan 8.150 nan 0.000 0.489 238 P HA 0.541 nan 4.420 nan 0.000 0.274 238 P C 0.813 178.113 177.300 -0.000 0.000 1.237 238 P CA 1.096 64.196 63.100 -0.001 0.000 0.793 238 P CB 1.329 33.011 31.700 -0.031 0.000 0.977 239 G N -0.002 108.782 108.800 -0.027 0.000 2.332 239 G HA2 0.101 4.059 3.960 -0.004 0.000 0.265 239 G HA3 0.101 4.059 3.960 -0.004 0.000 0.265 239 G C -1.412 173.468 174.900 -0.033 0.000 1.329 239 G CA -0.591 44.502 45.100 -0.010 0.000 0.949 239 G HN 0.505 nan 8.290 nan 0.000 0.476 240 T N 1.356 115.918 114.554 0.013 0.000 2.744 240 T HA 0.680 5.028 4.350 -0.004 0.000 0.291 240 T C 0.566 175.286 174.700 0.033 0.000 0.957 240 T CA 0.679 62.794 62.100 0.026 0.000 1.002 240 T CB 1.185 70.123 68.868 0.116 0.000 0.919 240 T HN 1.401 nan 8.240 nan 0.000 0.468 241 A N 4.524 127.301 122.820 -0.071 0.000 2.327 241 A HA 0.819 5.137 4.320 -0.004 0.000 0.283 241 A C 0.302 177.858 177.584 -0.047 0.000 1.127 241 A CA -0.722 51.270 52.037 -0.075 0.000 0.810 241 A CB 0.496 19.364 19.000 -0.219 0.000 1.066 241 A HN 0.826 nan 8.150 nan 0.000 0.492 242 R N 1.573 122.039 120.500 -0.056 0.000 2.664 242 R HA 0.502 4.840 4.340 -0.004 0.000 0.266 242 R C -0.129 176.103 176.300 -0.114 0.000 1.046 242 R CA 0.008 55.984 56.100 -0.207 0.000 0.885 242 R CB 0.312 30.309 30.300 -0.505 0.000 1.254 242 R HN 1.080 nan 8.270 nan 0.000 0.465 243 G N 0.143 108.846 108.800 -0.162 0.000 2.636 243 G HA2 0.207 4.165 3.960 -0.004 0.000 0.246 243 G HA3 0.207 4.165 3.960 -0.004 0.000 0.246 243 G C 0.693 175.602 174.900 0.014 0.000 1.216 243 G CA -0.137 44.916 45.100 -0.077 0.000 0.854 243 G HN 0.420 nan 8.290 nan 0.000 0.572 244 V N 0.742 120.708 119.914 0.087 0.000 2.688 244 V HA 0.150 4.268 4.120 -0.004 0.000 0.256 244 V C 1.684 177.936 176.094 0.264 0.000 1.084 244 V CA 2.255 64.697 62.300 0.238 0.000 1.103 244 V CB -0.542 31.424 31.823 0.237 0.000 0.688 244 V HN 0.946 nan 8.190 nan 0.000 0.480 245 A N -0.217 122.634 122.820 0.053 0.000 2.842 245 A HA 0.663 4.981 4.320 -0.004 0.000 0.339 245 A C -1.710 175.731 177.584 -0.238 0.000 1.177 245 A CA -0.950 51.035 52.037 -0.086 0.000 0.797 245 A CB 0.781 19.760 19.000 -0.036 0.000 1.094 245 A HN 0.334 nan 8.150 nan 0.000 0.474 246 P HA -0.097 nan 4.420 nan 0.000 0.223 246 P C 0.997 178.085 177.300 -0.355 0.000 1.144 246 P CA 1.172 63.943 63.100 -0.547 0.000 0.783 246 P CB 0.193 31.265 31.700 -1.047 0.000 0.771 247 R N -1.662 118.667 120.500 -0.285 0.000 2.508 247 R HA 0.380 4.718 4.340 -0.004 0.000 0.300 247 R C 0.464 176.685 176.300 -0.131 0.000 0.970 247 R CA -0.339 55.658 56.100 -0.171 0.000 1.102 247 R CB 0.516 30.728 30.300 -0.147 0.000 1.246 247 R HN 0.070 nan 8.270 nan 0.000 0.539 248 A N 1.909 124.650 122.820 -0.131 0.000 2.483 248 A HA 0.182 4.500 4.320 -0.004 0.000 0.238 248 A C 0.128 177.654 177.584 -0.095 0.000 1.070 248 A CA -0.061 51.917 52.037 -0.098 0.000 0.770 248 A CB 0.363 19.318 19.000 -0.075 0.000 1.008 248 A HN 0.101 nan 8.150 nan 0.000 0.497 249 R N 1.092 121.521 120.500 -0.119 0.000 2.441 249 R HA 0.388 4.726 4.340 -0.004 0.000 0.284 249 R C -0.804 175.397 176.300 -0.165 0.000 1.070 249 R CA -0.265 55.737 56.100 -0.164 0.000 1.047 249 R CB 0.353 30.500 30.300 -0.255 0.000 1.016 249 R HN 0.659 nan 8.270 nan 0.000 0.477 250 L N 1.644 122.772 121.223 -0.158 0.000 2.282 250 L HA 0.499 4.837 4.340 -0.004 0.000 0.288 250 L C -0.129 176.626 176.870 -0.191 0.000 1.033 250 L CA -0.770 53.991 54.840 -0.130 0.000 0.807 250 L CB 1.798 43.800 42.059 -0.094 0.000 1.209 250 L HN 0.641 nan 8.230 nan 0.000 0.423 251 A N 4.447 127.192 122.820 -0.126 0.000 2.310 251 A HA 0.644 4.962 4.320 -0.004 0.000 0.304 251 A C -0.737 176.804 177.584 -0.073 0.000 1.231 251 A CA -0.440 51.535 52.037 -0.104 0.000 0.799 251 A CB 1.249 20.279 19.000 0.050 0.000 1.162 251 A HN 0.394 nan 8.150 nan 0.000 0.486 252 V N 3.107 122.883 119.914 -0.230 0.000 2.465 252 V HA 0.356 4.474 4.120 -0.004 0.000 0.279 252 V C -1.073 174.824 176.094 -0.328 0.000 1.045 252 V CA -0.035 62.171 62.300 -0.158 0.000 0.938 252 V CB 0.636 32.370 31.823 -0.148 0.000 0.986 252 V HN 0.729 nan 8.190 nan 0.000 0.467 253 Y N 3.609 124.021 120.300 0.187 0.000 2.363 253 Y HA 0.422 4.970 4.550 -0.004 0.000 0.325 253 Y C 0.172 176.272 175.900 0.334 0.000 0.984 253 Y CA -0.762 57.547 58.100 0.349 0.000 1.248 253 Y CB 1.403 40.083 38.460 0.367 0.000 1.116 253 Y HN 0.490 nan 8.280 nan 0.000 0.470 254 K N 4.235 124.867 120.400 0.386 0.000 2.253 254 K HA 0.282 4.599 4.320 -0.004 0.000 0.277 254 K C -0.299 176.526 176.600 0.374 0.000 1.053 254 K CA -0.356 56.028 56.287 0.161 0.000 0.892 254 K CB 0.289 32.706 32.500 -0.139 0.000 1.102 254 K HN 0.721 nan 8.250 nan 0.000 0.469 255 F N 0.895 120.960 119.950 0.191 0.000 2.728 255 F HA 0.352 4.877 4.527 -0.004 0.000 0.314 255 F C 0.116 176.066 175.800 0.250 0.000 1.094 255 F CA -0.801 57.382 58.000 0.304 0.000 1.217 255 F CB 0.626 39.714 39.000 0.147 0.000 1.056 255 F HN 0.221 nan 8.300 nan 0.000 0.577 256 S N 1.117 116.414 115.700 -0.672 0.000 2.438 256 S HA 0.613 5.081 4.470 -0.004 0.000 0.316 256 S C -1.108 173.307 174.600 -0.308 0.000 1.084 256 S CA -0.333 57.586 58.200 -0.467 0.000 1.107 256 S CB 0.020 62.799 63.200 -0.703 0.000 0.981 256 S HN 0.182 nan 8.310 nan 0.000 0.466 257 F N 3.146 123.091 119.950 -0.009 0.000 2.561 257 F HA 0.477 5.002 4.527 -0.003 0.000 0.321 257 F C 1.651 177.475 175.800 0.039 0.000 1.065 257 F CA -1.024 56.993 58.000 0.028 0.000 0.934 257 F CB 1.138 40.179 39.000 0.068 0.000 1.215 257 F HN 0.564 nan 8.300 nan 0.000 0.471 258 N N 0.640 119.463 118.700 0.206 0.000 2.137 258 N HA -0.204 4.534 4.740 -0.004 0.000 0.190 258 N C 0.853 176.455 175.510 0.155 0.000 1.017 258 N CA 1.640 54.774 53.050 0.141 0.000 0.859 258 N CB 0.180 38.733 38.487 0.110 0.000 1.002 258 N HN 0.668 nan 8.380 nan 0.000 0.428 259 E N -0.474 119.843 120.200 0.195 0.000 2.502 259 E HA 0.221 4.569 4.350 -0.004 0.000 0.194 259 E C 0.304 177.021 176.600 0.194 0.000 1.062 259 E CA 0.130 56.623 56.400 0.156 0.000 0.867 259 E CB 0.433 30.201 29.700 0.114 0.000 0.888 259 E HN 0.453 nan 8.360 nan 0.000 0.510 260 G N -1.167 107.780 108.800 0.244 0.000 2.358 260 G HA2 0.232 4.190 3.960 -0.004 0.000 0.303 260 G HA3 0.232 4.190 3.960 -0.004 0.000 0.303 260 G C -1.009 174.079 174.900 0.313 0.000 1.537 260 G CA -0.941 44.315 45.100 0.260 0.000 0.928 260 G HN -0.123 nan 8.290 nan 0.000 0.656 261 T N 0.775 115.429 114.554 0.167 0.000 2.840 261 T HA 0.645 4.993 4.350 -0.004 0.000 0.287 261 T C -1.289 173.458 174.700 0.079 0.000 0.991 261 T CA -0.172 62.071 62.100 0.238 0.000 0.964 261 T CB 0.925 69.906 68.868 0.188 0.000 0.954 261 T HN 0.385 nan 8.240 nan 0.000 0.438 262 F N 1.590 121.692 119.950 0.254 0.000 2.477 262 F HA 0.335 4.860 4.527 -0.003 0.000 0.335 262 F C 1.864 177.705 175.800 0.069 0.000 1.130 262 F CA -0.729 57.352 58.000 0.136 0.000 0.948 262 F CB 1.777 40.833 39.000 0.093 0.000 1.154 262 F HN 0.530 nan 8.300 nan 0.000 0.439 263 T N 0.880 115.469 114.554 0.057 0.000 2.602 263 T HA -0.302 4.046 4.350 -0.004 0.000 0.264 263 T C 2.205 176.871 174.700 -0.057 0.000 1.085 263 T CA 2.636 64.678 62.100 -0.097 0.000 1.164 263 T CB -0.295 68.467 68.868 -0.177 0.000 0.860 263 T HN 0.716 nan 8.240 nan 0.000 0.442 264 S N 1.239 116.961 115.700 0.036 0.000 2.399 264 S HA -0.151 4.317 4.470 -0.004 0.000 0.231 264 S C 1.690 176.283 174.600 -0.012 0.000 1.022 264 S CA 1.356 59.555 58.200 -0.002 0.000 0.983 264 S CB -0.423 62.791 63.200 0.022 0.000 0.803 264 S HN 0.413 nan 8.310 nan 0.000 0.480 265 D N 1.519 121.970 120.400 0.085 0.000 2.117 265 D HA -0.024 4.614 4.640 -0.004 0.000 0.198 265 D C 1.950 178.211 176.300 -0.065 0.000 0.982 265 D CA 0.848 54.925 54.000 0.130 0.000 0.828 265 D CB -0.539 40.474 40.800 0.354 0.000 0.967 265 D HN 0.348 nan 8.370 nan 0.000 0.464 266 L N 1.395 122.468 121.223 -0.250 0.000 1.990 266 L HA -0.158 4.180 4.340 -0.004 0.000 0.213 266 L C 2.149 178.717 176.870 -0.503 0.000 1.072 266 L CA 1.523 55.892 54.840 -0.785 0.000 0.755 266 L CB -1.024 40.495 42.059 -0.900 0.000 0.889 266 L HN 0.018 nan 8.230 nan 0.000 0.432 267 I N -0.202 120.176 120.570 -0.321 0.000 2.208 267 I HA -0.307 3.861 4.170 -0.004 0.000 0.245 267 I C 2.586 178.538 176.117 -0.276 0.000 1.097 267 I CA 1.262 62.413 61.300 -0.248 0.000 1.363 267 I CB -0.719 37.183 38.000 -0.164 0.000 1.051 267 I HN 0.394 nan 8.210 nan 0.000 0.413 268 A N 0.732 123.383 122.820 -0.282 0.000 1.933 268 A HA -0.122 4.196 4.320 -0.004 0.000 0.218 268 A C 2.547 179.703 177.584 -0.714 0.000 1.175 268 A CA 1.767 53.608 52.037 -0.328 0.000 0.628 268 A CB -0.697 18.205 19.000 -0.164 0.000 0.814 268 A HN 0.438 nan 8.150 nan 0.000 0.444 269 A N -0.562 121.678 122.820 -0.967 0.000 1.855 269 A HA -0.099 4.219 4.320 -0.004 0.000 0.215 269 A C 2.278 179.473 177.584 -0.647 0.000 1.191 269 A CA 1.741 53.055 52.037 -1.205 0.000 0.613 269 A CB -0.547 18.092 19.000 -0.603 0.000 0.829 269 A HN 0.482 nan 8.150 nan 0.000 0.442 270 M N -0.355 118.972 119.600 -0.455 0.000 2.065 270 M HA -0.196 4.282 4.480 -0.004 0.000 0.259 270 M C 1.677 177.802 176.300 -0.291 0.000 1.069 270 M CA 2.033 57.133 55.300 -0.334 0.000 1.110 270 M CB -0.901 31.559 32.600 -0.233 0.000 1.328 270 M HN 0.379 nan 8.290 nan 0.000 0.405 271 D N -0.087 120.163 120.400 -0.250 0.000 2.123 271 D HA -0.212 4.426 4.640 -0.004 0.000 0.196 271 D C 1.878 178.092 176.300 -0.143 0.000 0.992 271 D CA 1.319 55.220 54.000 -0.166 0.000 0.833 271 D CB -0.498 40.222 40.800 -0.134 0.000 0.954 271 D HN 0.313 nan 8.370 nan 0.000 0.455 272 Q N 0.689 120.387 119.800 -0.170 0.000 2.124 272 Q HA -0.040 4.298 4.340 -0.004 0.000 0.202 272 Q C 1.862 177.827 176.000 -0.060 0.000 0.977 272 Q CA 1.794 57.584 55.803 -0.022 0.000 0.850 272 Q CB -0.398 28.460 28.738 0.201 0.000 0.901 272 Q HN 0.216 nan 8.270 nan 0.000 0.429 273 A N -0.723 121.877 122.820 -0.367 0.000 1.873 273 A HA -0.099 4.219 4.320 -0.004 0.000 0.215 273 A C 2.264 179.784 177.584 -0.108 0.000 1.186 273 A CA 1.529 53.284 52.037 -0.470 0.000 0.616 273 A CB -0.868 17.609 19.000 -0.872 0.000 0.823 273 A HN 0.254 nan 8.150 nan 0.000 0.442 274 V N 0.082 119.926 119.914 -0.117 0.000 2.287 274 V HA -0.285 3.833 4.120 -0.004 0.000 0.248 274 V C 3.049 179.139 176.094 -0.007 0.000 1.053 274 V CA 2.042 64.315 62.300 -0.044 0.000 1.027 274 V CB -1.283 30.503 31.823 -0.062 0.000 0.646 274 V HN 0.611 nan 8.190 nan 0.000 0.447 275 A N -0.380 122.428 122.820 -0.019 0.000 2.019 275 A HA -0.239 4.079 4.320 -0.004 0.000 0.219 275 A C 1.876 179.464 177.584 0.007 0.000 1.164 275 A CA 1.905 53.939 52.037 -0.005 0.000 0.644 275 A CB -0.517 18.477 19.000 -0.009 0.000 0.805 275 A HN 0.561 nan 8.150 nan 0.000 0.449 276 D N -1.156 119.270 120.400 0.043 0.000 2.347 276 D HA 0.189 4.827 4.640 -0.004 0.000 0.215 276 D C 1.341 177.708 176.300 0.112 0.000 0.976 276 D CA 1.191 55.205 54.000 0.023 0.000 0.884 276 D CB -0.085 40.801 40.800 0.144 0.000 0.915 276 D HN 0.625 nan 8.370 nan 0.000 0.526 277 G N 0.573 109.460 108.800 0.145 0.000 2.142 277 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.225 277 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.225 277 G C 0.359 175.408 174.900 0.248 0.000 1.015 277 G CA 0.061 45.263 45.100 0.169 0.000 0.716 277 G HN 0.289 nan 8.290 nan 0.000 0.508 278 V N 0.680 120.750 119.914 0.259 0.000 2.763 278 V HA 0.101 4.219 4.120 -0.004 0.000 0.306 278 V C 1.527 177.689 176.094 0.114 0.000 1.059 278 V CA 0.962 63.388 62.300 0.209 0.000 1.138 278 V CB 0.996 32.925 31.823 0.177 0.000 0.940 278 V HN 0.436 nan 8.190 nan 0.000 0.489 279 D N 3.189 123.639 120.400 0.083 0.000 2.213 279 D HA 0.072 4.710 4.640 -0.004 0.000 0.205 279 D C 0.311 176.643 176.300 0.053 0.000 0.961 279 D CA 1.032 55.069 54.000 0.061 0.000 0.853 279 D CB 0.333 41.159 40.800 0.044 0.000 0.967 279 D HN 0.316 nan 8.370 nan 0.000 0.496 280 M N 0.212 119.843 119.600 0.050 0.000 2.569 280 M HA 0.415 4.893 4.480 -0.004 0.000 0.279 280 M C -1.148 175.183 176.300 0.051 0.000 1.253 280 M CA -0.571 54.759 55.300 0.049 0.000 0.867 280 M CB 3.044 35.674 32.600 0.050 0.000 1.727 280 M HN -0.269 nan 8.290 nan 0.000 0.467 281 I N 0.557 121.156 120.570 0.049 0.000 2.498 281 I HA 0.409 4.577 4.170 -0.004 0.000 0.290 281 I C -0.270 175.893 176.117 0.076 0.000 1.032 281 I CA -0.513 60.819 61.300 0.053 0.000 1.073 281 I CB 2.252 40.263 38.000 0.019 0.000 1.251 281 I HN 0.594 nan 8.210 nan 0.000 0.426 282 S N 7.267 123.029 115.700 0.103 0.000 2.498 282 S HA 0.677 5.145 4.470 -0.004 0.000 0.317 282 S C -0.923 173.782 174.600 0.175 0.000 1.090 282 S CA -0.512 57.763 58.200 0.124 0.000 1.089 282 S CB 0.875 64.144 63.200 0.115 0.000 0.997 282 S HN 0.541 nan 8.310 nan 0.000 0.470 283 I N 4.041 124.726 120.570 0.191 0.000 2.500 283 I HA 0.395 4.563 4.170 -0.004 0.000 0.286 283 I C -0.645 175.653 176.117 0.301 0.000 1.063 283 I CA -0.186 61.285 61.300 0.286 0.000 1.062 283 I CB 1.852 39.996 38.000 0.240 0.000 1.223 283 I HN 0.552 nan 8.210 nan 0.000 0.435 284 S N 6.949 122.880 115.700 0.385 0.000 3.208 284 S HA 0.438 4.906 4.470 -0.004 0.000 0.195 284 S C -1.077 173.543 174.600 0.033 0.000 1.394 284 S CA -0.216 58.121 58.200 0.230 0.000 1.127 284 S CB -0.434 62.914 63.200 0.247 0.000 1.282 284 S HN 0.478 nan 8.310 nan 0.000 0.513 285 Y N -0.371 119.997 120.300 0.113 0.000 2.588 285 Y HA 0.714 5.262 4.550 -0.003 0.000 0.343 285 Y C 0.396 176.265 175.900 -0.052 0.000 1.065 285 Y CA -0.976 57.132 58.100 0.012 0.000 1.038 285 Y CB 2.162 40.694 38.460 0.120 0.000 1.297 285 Y HN 0.308 nan 8.280 nan 0.000 0.467 286 G N 0.716 109.464 108.800 -0.085 0.000 2.742 286 G HA2 0.558 4.516 3.960 -0.004 0.000 0.296 286 G HA3 0.558 4.516 3.960 -0.004 0.000 0.296 286 G C -2.519 172.148 174.900 -0.388 0.000 1.436 286 G CA -0.679 44.352 45.100 -0.116 0.000 0.928 286 G HN 0.359 nan 8.290 nan 0.000 0.520 287 Y N 0.199 120.489 120.300 -0.017 0.000 2.485 287 Y HA 0.760 5.308 4.550 -0.003 0.000 0.345 287 Y C 0.759 176.498 175.900 -0.270 0.000 0.998 287 Y CA -0.828 57.204 58.100 -0.113 0.000 1.059 287 Y CB 2.419 40.825 38.460 -0.090 0.000 1.234 287 Y HN 0.455 nan 8.280 nan 0.000 0.461 288 R N 0.656 120.916 120.500 -0.401 0.000 2.902 288 R HA 0.620 4.958 4.340 -0.004 0.000 0.258 288 R C -1.017 174.426 176.300 -1.430 0.000 1.071 288 R CA -0.928 54.485 56.100 -1.146 0.000 1.024 288 R CB 1.124 30.601 30.300 -1.373 0.000 1.184 288 R HN 0.791 nan 8.270 nan 0.000 0.492 289 F N -0.003 118.593 119.950 -2.257 0.000 2.844 289 F HA -0.216 4.308 4.527 -0.004 0.000 0.288 289 F C 0.067 175.310 175.800 -0.928 0.000 0.732 289 F CA -0.056 56.927 58.000 -1.695 0.000 1.378 289 F CB -1.221 37.364 39.000 -0.692 0.000 1.597 289 F HN 0.300 nan 8.300 nan 0.000 0.376 290 I N -1.336 118.865 120.570 -0.614 0.000 2.619 290 I HA 0.658 4.826 4.170 -0.004 0.000 0.292 290 I C -2.723 173.402 176.117 0.014 0.000 1.100 290 I CA -2.613 58.581 61.300 -0.176 0.000 1.043 290 I CB 1.872 39.769 38.000 -0.173 0.000 1.239 290 I HN -0.304 nan 8.210 nan 0.000 0.420 291 P HA 0.209 nan 4.420 nan 0.000 0.269 291 P C 1.254 178.320 177.300 -0.391 0.000 1.215 291 P CA -0.328 62.616 63.100 -0.260 0.000 0.780 291 P CB 1.397 32.677 31.700 -0.700 0.000 0.898 292 L N 1.533 122.628 121.223 -0.213 0.000 2.064 292 L HA -0.253 4.084 4.340 -0.004 0.000 0.216 292 L C 2.326 179.092 176.870 -0.173 0.000 1.077 292 L CA 2.126 56.929 54.840 -0.060 0.000 0.766 292 L CB -1.115 41.060 42.059 0.194 0.000 0.890 292 L HN 0.525 nan 8.230 nan 0.000 0.435 293 Y N -1.469 118.700 120.300 -0.218 0.000 2.578 293 Y HA 0.067 4.615 4.550 -0.003 0.000 0.297 293 Y C 1.525 177.335 175.900 -0.151 0.000 1.176 293 Y CA -0.039 57.908 58.100 -0.254 0.000 1.315 293 Y CB -0.619 37.592 38.460 -0.415 0.000 1.031 293 Y HN 0.201 nan 8.280 nan 0.000 0.524 294 E N -0.104 119.965 120.200 -0.219 0.000 2.601 294 E HA -0.002 4.346 4.350 -0.004 0.000 0.219 294 E C -0.371 176.154 176.600 -0.126 0.000 0.964 294 E CA -0.086 56.240 56.400 -0.123 0.000 1.050 294 E CB 0.444 30.059 29.700 -0.142 0.000 1.068 294 E HN 0.248 nan 8.360 nan 0.000 0.496 295 D N 0.946 121.289 120.400 -0.095 0.000 2.441 295 D HA 0.188 4.826 4.640 -0.004 0.000 0.221 295 D C 0.930 177.214 176.300 -0.027 0.000 1.156 295 D CA -0.061 53.913 54.000 -0.042 0.000 0.896 295 D CB 1.129 41.952 40.800 0.039 0.000 1.028 295 D HN 0.083 nan 8.370 nan 0.000 0.509 296 A N 4.746 127.505 122.820 -0.100 0.000 1.859 296 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 296 A C 2.245 179.809 177.584 -0.034 0.000 1.198 296 A CA 1.215 53.188 52.037 -0.107 0.000 0.629 296 A CB -0.538 18.335 19.000 -0.212 0.000 0.830 296 A HN 0.744 nan 8.150 nan 0.000 0.446 297 I N -0.869 119.717 120.570 0.027 0.000 2.286 297 I HA -0.216 3.952 4.170 -0.004 0.000 0.248 297 I C 2.816 179.008 176.117 0.125 0.000 1.115 297 I CA 1.459 62.797 61.300 0.064 0.000 1.392 297 I CB -0.280 37.794 38.000 0.123 0.000 1.065 297 I HN 0.399 nan 8.210 nan 0.000 0.418 298 S N 0.951 116.755 115.700 0.173 0.000 2.355 298 S HA -0.121 4.347 4.470 -0.004 0.000 0.222 298 S C 2.075 176.919 174.600 0.407 0.000 1.031 298 S CA 1.190 59.606 58.200 0.360 0.000 0.993 298 S CB -0.239 63.156 63.200 0.325 0.000 0.859 298 S HN 0.290 nan 8.310 nan 0.000 0.453 299 I N 1.574 122.249 120.570 0.176 0.000 2.118 299 I HA -0.257 3.911 4.170 -0.004 0.000 0.241 299 I C 2.744 178.877 176.117 0.026 0.000 1.070 299 I CA 1.446 62.773 61.300 0.045 0.000 1.327 299 I CB -0.589 37.392 38.000 -0.033 0.000 1.034 299 I HN 0.373 nan 8.210 nan 0.000 0.405 300 A N -0.139 122.691 122.820 0.017 0.000 1.930 300 A HA -0.161 4.157 4.320 -0.004 0.000 0.217 300 A C 2.472 180.066 177.584 0.017 0.000 1.175 300 A CA 1.961 53.985 52.037 -0.022 0.000 0.627 300 A CB -0.618 18.336 19.000 -0.076 0.000 0.815 300 A HN 0.394 nan 8.150 nan 0.000 0.443 301 S N -1.045 114.722 115.700 0.111 0.000 2.368 301 S HA -0.142 4.326 4.470 -0.004 0.000 0.225 301 S C 1.638 176.275 174.600 0.063 0.000 1.030 301 S CA 1.379 59.677 58.200 0.164 0.000 0.999 301 S CB -0.560 62.845 63.200 0.343 0.000 0.844 301 S HN 0.603 nan 8.310 nan 0.000 0.459 302 F N 2.410 122.197 119.950 -0.271 0.000 2.091 302 F HA -0.178 4.347 4.527 -0.004 0.000 0.299 302 F C 2.345 177.894 175.800 -0.417 0.000 1.103 302 F CA 1.503 59.032 58.000 -0.784 0.000 1.228 302 F CB -0.822 37.550 39.000 -1.047 0.000 0.984 302 F HN 0.269 nan 8.300 nan 0.000 0.477 303 G N -0.638 108.160 108.800 -0.003 0.000 2.421 303 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.216 303 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.216 303 G C 1.794 176.635 174.900 -0.098 0.000 1.171 303 G CA 0.835 45.918 45.100 -0.029 0.000 0.775 303 G HN 0.607 nan 8.290 nan 0.000 0.543 304 A N 0.362 123.126 122.820 -0.094 0.000 1.877 304 A HA -0.042 4.276 4.320 -0.004 0.000 0.216 304 A C 2.348 179.855 177.584 -0.129 0.000 1.186 304 A CA 2.395 54.380 52.037 -0.087 0.000 0.620 304 A CB -0.430 18.537 19.000 -0.054 0.000 0.822 304 A HN 0.410 nan 8.150 nan 0.000 0.443 305 M N -0.736 118.734 119.600 -0.217 0.000 2.080 305 M HA -0.124 4.354 4.480 -0.004 0.000 0.260 305 M C 1.882 177.996 176.300 -0.310 0.000 1.068 305 M CA 1.814 56.924 55.300 -0.317 0.000 1.109 305 M CB -0.490 31.766 32.600 -0.574 0.000 1.342 305 M HN 0.317 nan 8.290 nan 0.000 0.405 306 M N 0.148 119.530 119.600 -0.363 0.000 2.260 306 M HA -0.186 4.292 4.480 -0.004 0.000 0.261 306 M C 1.044 177.279 176.300 -0.108 0.000 1.066 306 M CA 1.552 56.711 55.300 -0.234 0.000 1.082 306 M CB -1.141 31.359 32.600 -0.168 0.000 1.388 306 M HN 0.310 nan 8.290 nan 0.000 0.419 307 K N -0.433 119.912 120.400 -0.092 0.000 2.514 307 K HA 0.373 4.691 4.320 -0.004 0.000 0.207 307 K C 0.806 177.391 176.600 -0.025 0.000 1.035 307 K CA 0.376 56.637 56.287 -0.042 0.000 1.113 307 K CB 0.490 32.971 32.500 -0.032 0.000 0.846 307 K HN 0.420 nan 8.250 nan 0.000 0.491 308 G N 1.269 110.047 108.800 -0.037 0.000 2.147 308 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.244 308 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.244 308 G C -0.042 174.861 174.900 0.006 0.000 1.005 308 G CA -0.056 45.041 45.100 -0.005 0.000 0.713 308 G HN 0.163 nan 8.290 nan 0.000 0.515 309 V N 1.097 121.002 119.914 -0.015 0.000 2.357 309 V HA 0.626 4.744 4.120 -0.004 0.000 0.284 309 V C 0.504 176.594 176.094 -0.007 0.000 1.018 309 V CA -0.893 61.407 62.300 0.001 0.000 0.841 309 V CB 1.541 33.363 31.823 -0.002 0.000 0.991 309 V HN 0.437 nan 8.190 nan 0.000 0.437 310 L N 6.652 127.886 121.223 0.019 0.000 2.397 310 L HA 0.500 4.838 4.340 -0.004 0.000 0.271 310 L C -0.208 176.681 176.870 0.033 0.000 1.148 310 L CA 0.559 55.413 54.840 0.024 0.000 0.825 310 L CB 1.422 43.508 42.059 0.045 0.000 1.117 310 L HN 0.433 nan 8.230 nan 0.000 0.456 311 V N 4.369 124.306 119.914 0.038 0.000 2.384 311 V HA 0.435 4.553 4.120 -0.004 0.000 0.287 311 V C -0.100 176.031 176.094 0.061 0.000 1.020 311 V CA -0.471 61.859 62.300 0.051 0.000 0.850 311 V CB 1.512 33.369 31.823 0.057 0.000 0.987 311 V HN 0.877 nan 8.190 nan 0.000 0.436 312 S N 4.059 119.801 115.700 0.070 0.000 2.457 312 S HA 0.821 5.289 4.470 -0.004 0.000 0.289 312 S C 0.065 174.719 174.600 0.090 0.000 1.163 312 S CA -0.363 57.883 58.200 0.076 0.000 1.078 312 S CB 1.406 64.654 63.200 0.079 0.000 0.987 312 S HN 1.026 nan 8.310 nan 0.000 0.482 313 A N 2.567 125.438 122.820 0.085 0.000 2.498 313 A HA 0.794 5.112 4.320 -0.004 0.000 0.298 313 A C -0.013 177.621 177.584 0.084 0.000 1.075 313 A CA -0.909 51.187 52.037 0.098 0.000 0.714 313 A CB 1.129 20.185 19.000 0.094 0.000 1.299 313 A HN 0.781 nan 8.150 nan 0.000 0.407 314 S N 0.668 116.422 115.700 0.089 0.000 2.580 314 S HA 0.474 4.941 4.470 -0.004 0.000 0.274 314 S C 1.020 175.652 174.600 0.053 0.000 1.329 314 S CA 0.001 58.243 58.200 0.070 0.000 1.036 314 S CB 1.446 64.685 63.200 0.065 0.000 0.919 314 S HN 1.727 nan 8.310 nan 0.000 0.515 315 A N 2.121 124.968 122.820 0.044 0.000 2.167 315 A HA 0.539 4.857 4.320 -0.004 0.000 0.214 315 A C 1.362 178.963 177.584 0.028 0.000 1.151 315 A CA 0.491 52.549 52.037 0.034 0.000 0.735 315 A CB -1.345 17.674 19.000 0.032 0.000 0.802 315 A HN 2.250 nan 8.150 nan 0.000 0.467 316 G N -1.038 107.775 108.800 0.023 0.000 2.663 316 G HA2 -0.102 3.856 3.960 -0.004 0.000 0.686 316 G HA3 -0.102 3.856 3.960 -0.004 0.000 0.686 316 G C -0.477 174.431 174.900 0.014 0.000 1.288 316 G CA -0.182 44.923 45.100 0.007 0.000 0.836 316 G HN 0.284 nan 8.290 nan 0.000 0.584 317 N N 0.013 118.717 118.700 0.007 0.000 2.416 317 N HA 0.125 4.863 4.740 -0.004 0.000 0.267 317 N C 0.988 176.511 175.510 0.023 0.000 1.294 317 N CA -0.359 52.701 53.050 0.016 0.000 0.891 317 N CB 0.718 39.212 38.487 0.012 0.000 1.238 317 N HN 0.332 nan 8.380 nan 0.000 0.508 318 R N 0.569 121.086 120.500 0.027 0.000 2.466 318 R HA 0.237 4.575 4.340 -0.004 0.000 0.279 318 R C 1.091 177.420 176.300 0.048 0.000 0.976 318 R CA -0.399 55.726 56.100 0.042 0.000 1.081 318 R CB -0.370 29.960 30.300 0.050 0.000 1.215 318 R HN 0.132 nan 8.270 nan 0.000 0.546 319 G N 1.977 110.801 108.800 0.041 0.000 2.750 319 G HA2 0.070 4.028 3.960 -0.004 0.000 0.250 319 G HA3 0.070 4.028 3.960 -0.004 0.000 0.250 319 G C -1.550 173.376 174.900 0.044 0.000 1.230 319 G CA -0.560 44.565 45.100 0.042 0.000 0.883 319 G HN 0.043 nan 8.290 nan 0.000 0.573 320 P HA 0.177 nan 4.420 nan 0.000 0.274 320 P C 0.929 178.250 177.300 0.035 0.000 1.352 320 P CA 0.014 63.137 63.100 0.038 0.000 0.947 320 P CB 0.404 32.125 31.700 0.036 0.000 1.437 321 G N 1.209 110.035 108.800 0.042 0.000 2.559 321 G HA2 0.100 4.057 3.960 -0.004 0.000 0.235 321 G HA3 0.100 4.057 3.960 -0.004 0.000 0.235 321 G C -0.038 174.882 174.900 0.034 0.000 1.266 321 G CA -0.441 44.685 45.100 0.043 0.000 0.847 321 G HN 0.273 nan 8.290 nan 0.000 0.583 322 I N 0.786 121.370 120.570 0.024 0.000 2.813 322 I HA 0.297 4.465 4.170 -0.004 0.000 0.287 322 I C 1.425 177.540 176.117 -0.005 0.000 1.196 322 I CA 1.225 62.527 61.300 0.004 0.000 1.421 322 I CB 0.432 38.429 38.000 -0.005 0.000 1.365 322 I HN 1.004 nan 8.210 nan 0.000 0.591 323 G N 4.519 113.296 108.800 -0.039 0.000 2.356 323 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.296 323 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.296 323 G C 0.640 175.518 174.900 -0.037 0.000 1.022 323 G CA 0.728 45.778 45.100 -0.083 0.000 0.961 323 G HN 0.954 nan 8.290 nan 0.000 0.510 324 S N -1.714 113.992 115.700 0.010 0.000 2.535 324 S HA 0.456 4.924 4.470 -0.004 0.000 0.214 324 S C 1.094 175.731 174.600 0.062 0.000 0.980 324 S CA 0.500 58.740 58.200 0.066 0.000 0.907 324 S CB 0.150 63.390 63.200 0.067 0.000 0.790 324 S HN 1.454 nan 8.310 nan 0.000 0.510 325 L N 1.725 122.961 121.223 0.022 0.000 2.466 325 L HA 0.572 4.909 4.340 -0.004 0.000 0.257 325 L C -0.083 176.840 176.870 0.088 0.000 1.189 325 L CA -0.735 54.124 54.840 0.032 0.000 0.813 325 L CB -0.034 42.025 42.059 0.001 0.000 1.118 325 L HN 0.355 nan 8.230 nan 0.000 0.471 326 N N -0.911 117.842 118.700 0.088 0.000 2.701 326 N HA 0.368 5.106 4.740 -0.004 0.000 0.290 326 N C -0.720 174.839 175.510 0.080 0.000 1.338 326 N CA -0.661 52.474 53.050 0.142 0.000 0.799 326 N CB 0.970 39.522 38.487 0.107 0.000 1.491 326 N HN 0.688 nan 8.380 nan 0.000 0.540 327 N N -1.499 117.257 118.700 0.094 0.000 2.708 327 N HA -0.132 4.606 4.740 -0.004 0.000 0.251 327 N C 0.038 175.537 175.510 -0.018 0.000 1.123 327 N CA 1.065 54.143 53.050 0.046 0.000 0.739 327 N CB -1.482 37.038 38.487 0.055 0.000 1.113 327 N HN 0.823 nan 8.380 nan 0.000 0.561 328 G N -0.245 108.537 108.800 -0.030 0.000 3.316 328 G HA2 0.332 4.289 3.960 -0.004 0.000 0.255 328 G HA3 0.332 4.289 3.960 -0.004 0.000 0.255 328 G C -0.039 174.755 174.900 -0.178 0.000 0.880 328 G CA 0.032 45.078 45.100 -0.090 0.000 1.956 328 G HN 0.158 nan 8.290 nan 0.000 0.634 329 S N 0.661 116.184 115.700 -0.295 0.000 2.501 329 S HA 0.421 4.889 4.470 -0.004 0.000 0.301 329 S C -1.531 172.654 174.600 -0.692 0.000 1.096 329 S CA -1.027 56.783 58.200 -0.650 0.000 1.063 329 S CB 2.573 65.211 63.200 -0.935 0.000 1.042 329 S HN 0.061 nan 8.310 nan 0.000 0.494 330 P HA -0.075 nan 4.420 nan 0.000 0.218 330 P C 0.360 177.658 177.300 -0.003 0.000 1.146 330 P CA 1.037 63.913 63.100 -0.375 0.000 0.813 330 P CB 0.007 31.517 31.700 -0.317 0.000 0.778 331 W N -1.859 119.451 121.300 0.018 0.000 3.305 331 W HA 0.519 5.177 4.660 -0.003 0.000 0.392 331 W C -0.234 176.219 176.519 -0.109 0.000 1.121 331 W CA -0.521 56.706 57.345 -0.196 0.000 1.909 331 W CB -0.849 28.322 29.460 -0.483 0.000 1.065 331 W HN -0.234 nan 8.180 nan 0.000 0.714 332 I N 1.829 122.357 120.570 -0.070 0.000 2.608 332 I HA 0.235 4.403 4.170 -0.004 0.000 0.295 332 I C -0.901 175.232 176.117 0.028 0.000 1.049 332 I CA -1.527 59.767 61.300 -0.010 0.000 1.063 332 I CB 2.372 40.338 38.000 -0.057 0.000 1.248 332 I HN -0.265 nan 8.210 nan 0.000 0.424 333 L N 6.605 127.856 121.223 0.047 0.000 2.312 333 L HA 0.300 4.637 4.340 -0.004 0.000 0.287 333 L C -0.381 176.517 176.870 0.048 0.000 1.091 333 L CA 0.074 54.946 54.840 0.054 0.000 0.846 333 L CB 0.445 42.536 42.059 0.053 0.000 1.219 333 L HN 0.680 nan 8.230 nan 0.000 0.439 334 C N 6.339 125.665 119.300 0.043 0.000 2.281 334 C HA 0.626 5.084 4.460 -0.004 0.000 0.336 334 C C 0.035 175.050 174.990 0.042 0.000 1.217 334 C CA -0.628 58.411 59.018 0.035 0.000 1.730 334 C CB -0.445 27.303 27.740 0.014 0.000 2.338 334 C HN 0.624 nan 8.230 nan 0.000 0.521 335 V N 6.928 126.872 119.914 0.050 0.000 2.427 335 V HA 0.698 4.816 4.120 -0.004 0.000 0.286 335 V C 0.744 176.871 176.094 0.055 0.000 1.034 335 V CA -0.223 62.109 62.300 0.054 0.000 0.893 335 V CB 1.151 33.015 31.823 0.068 0.000 0.982 335 V HN 1.068 nan 8.190 nan 0.000 0.452 336 A N 3.407 126.260 122.820 0.054 0.000 2.269 336 A HA 0.814 5.132 4.320 -0.004 0.000 0.327 336 A C 0.087 177.713 177.584 0.070 0.000 1.112 336 A CA -0.483 51.588 52.037 0.057 0.000 0.865 336 A CB 1.488 20.521 19.000 0.054 0.000 1.227 336 A HN 0.775 nan 8.150 nan 0.000 0.498 337 S N -0.498 115.241 115.700 0.066 0.000 2.437 337 S HA 0.635 5.103 4.470 -0.004 0.000 0.305 337 S C 0.094 174.737 174.600 0.071 0.000 1.109 337 S CA 0.064 58.303 58.200 0.065 0.000 1.099 337 S CB 0.590 63.813 63.200 0.037 0.000 1.004 337 S HN 1.385 nan 8.310 nan 0.000 0.475 338 G N 2.684 111.546 108.800 0.104 0.000 2.454 338 G HA2 0.473 4.431 3.960 -0.004 0.000 0.329 338 G HA3 0.473 4.431 3.960 -0.004 0.000 0.329 338 G C -0.808 174.130 174.900 0.064 0.000 1.177 338 G CA -0.619 44.563 45.100 0.136 0.000 0.951 338 G HN 0.835 nan 8.290 nan 0.000 0.485 339 H N -0.472 118.618 119.070 0.034 0.000 2.607 339 H HA 0.261 4.815 4.556 -0.003 0.000 0.367 339 H C 0.928 176.204 175.328 -0.087 0.000 1.181 339 H CA 0.611 56.648 56.048 -0.019 0.000 1.402 339 H CB 1.547 31.277 29.762 -0.054 0.000 1.474 339 H HN 0.641 nan 8.280 nan 0.000 0.596 340 T N -1.643 112.846 114.554 -0.109 0.000 2.902 340 T HA 0.011 4.359 4.350 -0.004 0.000 0.287 340 T C 0.851 175.304 174.700 -0.411 0.000 1.048 340 T CA -0.591 61.158 62.100 -0.585 0.000 0.941 340 T CB 0.546 68.966 68.868 -0.747 0.000 1.432 340 T HN 0.624 nan 8.240 nan 0.000 0.586 341 D N -1.603 118.470 120.400 -0.546 0.000 2.342 341 D HA 0.089 4.727 4.640 -0.004 0.000 0.221 341 D C 0.613 176.794 176.300 -0.199 0.000 1.101 341 D CA -0.358 53.509 54.000 -0.223 0.000 0.837 341 D CB -0.210 40.550 40.800 -0.067 0.000 0.938 341 D HN 0.442 nan 8.370 nan 0.000 0.508 342 R N -0.018 120.336 120.500 -0.243 0.000 2.404 342 R HA 0.478 4.816 4.340 -0.004 0.000 0.291 342 R C -0.818 175.287 176.300 -0.325 0.000 1.025 342 R CA -0.146 55.769 56.100 -0.308 0.000 0.991 342 R CB 1.131 31.239 30.300 -0.320 0.000 1.053 342 R HN 0.056 nan 8.270 nan 0.000 0.479 343 T N 2.923 117.245 114.554 -0.387 0.000 2.896 343 T HA 0.587 4.935 4.350 -0.004 0.000 0.297 343 T C -1.578 172.803 174.700 -0.531 0.000 1.108 343 T CA -0.514 61.420 62.100 -0.277 0.000 1.004 343 T CB 0.720 69.626 68.868 0.064 0.000 1.159 343 T HN 0.398 nan 8.240 nan 0.000 0.499 344 F N 1.680 121.561 119.950 -0.115 0.000 2.507 344 F HA 0.751 5.277 4.527 -0.003 0.000 0.325 344 F C 0.389 176.037 175.800 -0.252 0.000 1.116 344 F CA -0.976 56.849 58.000 -0.291 0.000 0.930 344 F CB 2.054 40.610 39.000 -0.739 0.000 1.146 344 F HN 0.685 nan 8.300 nan 0.000 0.447 345 A N 1.705 124.655 122.820 0.217 0.000 2.342 345 A HA 0.758 5.075 4.320 -0.004 0.000 0.323 345 A C -0.162 177.476 177.584 0.091 0.000 1.125 345 A CA -0.746 51.402 52.037 0.185 0.000 0.785 345 A CB 1.041 20.293 19.000 0.421 0.000 1.221 345 A HN 0.939 nan 8.150 nan 0.000 0.463 346 G N 1.674 110.456 108.800 -0.031 0.000 2.655 346 G HA2 0.478 4.436 3.960 -0.004 0.000 0.334 346 G HA3 0.478 4.436 3.960 -0.004 0.000 0.334 346 G C -0.051 174.761 174.900 -0.148 0.000 1.099 346 G CA -0.164 44.792 45.100 -0.239 0.000 1.075 346 G HN 0.653 nan 8.290 nan 0.000 0.463 347 T N 2.518 117.000 114.554 -0.119 0.000 2.867 347 T HA 0.097 4.445 4.350 -0.004 0.000 0.297 347 T C 0.073 174.691 174.700 -0.137 0.000 0.989 347 T CA 0.350 62.397 62.100 -0.088 0.000 1.159 347 T CB 0.948 69.786 68.868 -0.049 0.000 0.928 347 T HN 0.366 nan 8.240 nan 0.000 0.538 348 L N 4.961 126.122 121.223 -0.103 0.000 2.280 348 L HA 0.493 4.831 4.340 -0.004 0.000 0.287 348 L C -0.190 176.611 176.870 -0.115 0.000 1.023 348 L CA 0.039 54.813 54.840 -0.110 0.000 0.819 348 L CB 1.170 43.184 42.059 -0.074 0.000 1.212 348 L HN 0.556 nan 8.230 nan 0.000 0.420 349 T N 5.977 120.453 114.554 -0.130 0.000 2.792 349 T HA 0.604 4.952 4.350 -0.004 0.000 0.280 349 T C -0.275 174.313 174.700 -0.186 0.000 0.990 349 T CA -0.407 61.609 62.100 -0.139 0.000 0.960 349 T CB 1.119 69.921 68.868 -0.109 0.000 0.939 349 T HN 0.296 nan 8.240 nan 0.000 0.439 350 L N 1.807 122.868 121.223 -0.271 0.000 2.431 350 L HA 0.525 4.863 4.340 -0.004 0.000 0.260 350 L C 1.934 178.594 176.870 -0.351 0.000 1.098 350 L CA 0.022 54.582 54.840 -0.467 0.000 0.800 350 L CB 0.147 41.658 42.059 -0.913 0.000 1.210 350 L HN 0.815 nan 8.230 nan 0.000 0.465 351 G N -0.052 108.568 108.800 -0.301 0.000 2.498 351 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.219 351 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.219 351 G C 0.766 175.706 174.900 0.066 0.000 1.119 351 G CA 0.880 45.990 45.100 0.017 0.000 0.766 351 G HN 0.881 nan 8.290 nan 0.000 0.552 352 N N -1.261 117.437 118.700 -0.004 0.000 2.268 352 N HA 0.300 5.038 4.740 -0.004 0.000 0.204 352 N C 1.470 176.973 175.510 -0.012 0.000 1.124 352 N CA 0.547 53.653 53.050 0.093 0.000 0.838 352 N CB 0.291 38.931 38.487 0.255 0.000 0.994 352 N HN 0.228 nan 8.380 nan 0.000 0.489 353 G N 0.795 109.552 108.800 -0.070 0.000 2.234 353 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.235 353 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.235 353 G C -0.079 174.770 174.900 -0.085 0.000 0.997 353 G CA 0.069 45.133 45.100 -0.061 0.000 0.623 353 G HN 0.336 nan 8.290 nan 0.000 0.514 354 L N 1.605 122.757 121.223 -0.119 0.000 2.559 354 L HA 0.542 4.880 4.340 -0.004 0.000 0.274 354 L C 0.541 177.337 176.870 -0.123 0.000 1.205 354 L CA 0.671 55.441 54.840 -0.117 0.000 0.907 354 L CB 0.514 42.489 42.059 -0.140 0.000 1.153 354 L HN 0.297 nan 8.230 nan 0.000 0.490 355 K N 6.276 126.621 120.400 -0.091 0.000 2.413 355 K HA 0.579 4.897 4.320 -0.004 0.000 0.257 355 K C -1.438 175.115 176.600 -0.080 0.000 0.946 355 K CA -0.508 55.727 56.287 -0.087 0.000 0.823 355 K CB 0.791 33.248 32.500 -0.072 0.000 1.109 355 K HN 0.676 nan 8.250 nan 0.000 0.427 356 I N 3.851 124.373 120.570 -0.080 0.000 2.466 356 I HA 0.315 4.483 4.170 -0.004 0.000 0.289 356 I C -0.051 176.029 176.117 -0.062 0.000 1.026 356 I CA -0.891 60.370 61.300 -0.065 0.000 1.078 356 I CB 1.935 39.905 38.000 -0.049 0.000 1.249 356 I HN 0.502 nan 8.210 nan 0.000 0.429 357 R N 5.305 125.760 120.500 -0.075 0.000 2.608 357 R HA 0.348 4.685 4.340 -0.004 0.000 0.277 357 R C 0.158 176.458 176.300 -0.000 0.000 1.341 357 R CA -0.126 55.925 56.100 -0.082 0.000 1.199 357 R CB 0.133 30.312 30.300 -0.202 0.000 1.156 357 R HN 0.895 nan 8.270 nan 0.000 0.558 358 G N 2.072 110.901 108.800 0.049 0.000 2.535 358 G HA2 0.010 3.968 3.960 -0.004 0.000 0.282 358 G HA3 0.010 3.968 3.960 -0.004 0.000 0.282 358 G C -1.168 173.886 174.900 0.256 0.000 1.350 358 G CA -0.665 44.528 45.100 0.154 0.000 1.039 358 G HN 0.602 nan 8.290 nan 0.000 0.509 359 W N 0.130 121.522 121.300 0.154 0.000 2.520 359 W HA 0.658 5.316 4.660 -0.003 0.000 0.323 359 W C -0.817 175.760 176.519 0.096 0.000 1.062 359 W CA -0.778 56.675 57.345 0.181 0.000 1.215 359 W CB 1.687 31.329 29.460 0.304 0.000 1.340 359 W HN 0.536 nan 8.180 nan 0.000 0.516 360 S N 5.006 120.304 115.700 -0.670 0.000 2.543 360 S HA 0.513 4.981 4.470 -0.004 0.000 0.274 360 S C -0.797 173.150 174.600 -1.089 0.000 1.149 360 S CA -0.573 57.104 58.200 -0.870 0.000 0.866 360 S CB 1.173 64.206 63.200 -0.277 0.000 1.111 360 S HN 0.586 nan 8.310 nan 0.000 0.457 361 L N 3.126 123.584 121.223 -1.275 0.000 3.439 361 L HA 0.445 4.782 4.340 -0.004 0.000 0.313 361 L C -0.331 176.279 176.870 -0.433 0.000 1.292 361 L CA -0.322 53.913 54.840 -1.008 0.000 1.020 361 L CB 0.346 41.976 42.059 -0.715 0.000 1.424 361 L HN 0.714 nan 8.230 nan 0.000 0.612 362 F N 4.613 124.323 119.950 -0.399 0.000 2.612 362 F HA 0.077 4.602 4.527 -0.004 0.000 0.389 362 F C -1.389 174.426 175.800 0.025 0.000 1.055 362 F CA -1.374 56.557 58.000 -0.115 0.000 1.232 362 F CB 0.647 39.448 39.000 -0.331 0.000 1.044 362 F HN -0.017 nan 8.300 nan 0.000 0.560 363 P HA 0.257 nan 4.420 nan 0.000 0.243 363 P C -1.016 175.943 177.300 -0.568 0.000 1.668 363 P CA 0.404 63.166 63.100 -0.563 0.000 0.898 363 P CB -0.161 30.919 31.700 -1.032 0.000 1.637 364 A N -0.146 122.349 122.820 -0.542 0.000 2.601 364 A HA 0.496 4.814 4.320 -0.004 0.000 0.291 364 A C -0.605 177.046 177.584 0.111 0.000 1.075 364 A CA -0.924 51.006 52.037 -0.179 0.000 0.671 364 A CB 0.836 19.721 19.000 -0.191 0.000 1.277 364 A HN -0.010 nan 8.150 nan 0.000 0.417 365 R N 1.134 121.710 120.500 0.126 0.000 4.154 365 R HA 0.439 4.777 4.340 -0.004 0.000 0.186 365 R C 0.467 176.926 176.300 0.264 0.000 1.750 365 R CA 0.531 56.750 56.100 0.199 0.000 1.431 365 R CB -0.831 29.544 30.300 0.125 0.000 1.383 365 R HN 1.034 nan 8.270 nan 0.000 0.788 366 A N 2.137 125.111 122.820 0.257 0.000 2.520 366 A HA 0.010 4.328 4.320 -0.004 0.000 0.235 366 A C -0.558 177.235 177.584 0.347 0.000 1.065 366 A CA 0.059 52.180 52.037 0.140 0.000 0.764 366 A CB 0.065 18.775 19.000 -0.483 0.000 1.002 366 A HN 0.665 nan 8.150 nan 0.000 0.502 367 F N 3.485 123.506 119.950 0.118 0.000 2.325 367 F HA 0.482 5.007 4.527 -0.003 0.000 0.369 367 F C -0.201 175.659 175.800 0.099 0.000 1.095 367 F CA -0.881 57.188 58.000 0.115 0.000 1.082 367 F CB 1.498 40.541 39.000 0.072 0.000 1.289 367 F HN 0.461 nan 8.300 nan 0.000 0.462 368 V N 7.560 127.313 119.914 -0.268 0.000 2.380 368 V HA 0.638 4.756 4.120 -0.004 0.000 0.286 368 V C -1.386 174.458 176.094 -0.416 0.000 1.015 368 V CA -0.393 61.725 62.300 -0.303 0.000 0.834 368 V CB 1.189 32.986 31.823 -0.045 0.000 1.009 368 V HN 0.857 nan 8.190 nan 0.000 0.428 369 R N 4.261 124.420 120.500 -0.570 0.000 2.574 369 R HA 0.430 4.768 4.340 -0.004 0.000 0.288 369 R C -0.708 175.460 176.300 -0.221 0.000 1.004 369 R CA -0.236 55.618 56.100 -0.410 0.000 0.895 369 R CB 1.443 31.413 30.300 -0.550 0.000 1.191 369 R HN 0.831 nan 8.270 nan 0.000 0.444 370 D N 1.567 121.893 120.400 -0.125 0.000 2.692 370 D HA -0.154 4.484 4.640 -0.004 0.000 0.233 370 D C -1.021 175.252 176.300 -0.045 0.000 1.172 370 D CA 1.268 55.233 54.000 -0.059 0.000 0.636 370 D CB -0.753 40.030 40.800 -0.028 0.000 1.028 370 D HN 0.390 nan 8.370 nan 0.000 0.419 371 S N 0.301 115.967 115.700 -0.056 0.000 2.578 371 S HA 0.487 4.955 4.470 -0.004 0.000 0.283 371 S C -2.210 172.390 174.600 0.001 0.000 1.195 371 S CA -1.232 56.950 58.200 -0.031 0.000 1.050 371 S CB 1.878 65.050 63.200 -0.046 0.000 1.012 371 S HN -0.036 nan 8.310 nan 0.000 0.511 372 P HA 0.137 nan 4.420 nan 0.000 0.263 372 P C -1.110 176.211 177.300 0.034 0.000 1.195 372 P CA -0.071 63.046 63.100 0.028 0.000 0.762 372 P CB 0.257 31.968 31.700 0.018 0.000 0.799 373 V N 5.362 125.312 119.914 0.061 0.000 2.483 373 V HA 0.513 4.630 4.120 -0.004 0.000 0.295 373 V C 0.525 176.661 176.094 0.071 0.000 1.035 373 V CA -0.630 61.711 62.300 0.068 0.000 0.896 373 V CB 1.417 33.304 31.823 0.107 0.000 0.986 373 V HN 0.427 nan 8.190 nan 0.000 0.447 374 I N 1.948 122.557 120.570 0.065 0.000 2.608 374 I HA 0.681 4.849 4.170 -0.004 0.000 0.295 374 I C -1.666 174.530 176.117 0.132 0.000 1.049 374 I CA -0.922 60.422 61.300 0.073 0.000 1.063 374 I CB 2.187 40.204 38.000 0.028 0.000 1.248 374 I HN 0.632 nan 8.210 nan 0.000 0.424 375 Y N 5.969 126.268 120.300 -0.001 0.000 2.363 375 Y HA 0.513 5.061 4.550 -0.003 0.000 0.325 375 Y C -1.320 174.578 175.900 -0.003 0.000 0.984 375 Y CA -0.806 57.294 58.100 -0.000 0.000 1.248 375 Y CB 1.019 39.484 38.460 0.009 0.000 1.116 375 Y HN 0.745 nan 8.280 nan 0.000 0.470 376 N N 5.972 124.385 118.700 -0.478 0.000 2.576 376 N HA 0.196 4.934 4.740 -0.004 0.000 0.269 376 N C 0.502 175.743 175.510 -0.448 0.000 1.058 376 N CA -0.306 52.505 53.050 -0.398 0.000 0.860 376 N CB 1.089 39.470 38.487 -0.177 0.000 1.249 376 N HN 0.629 nan 8.380 nan 0.000 0.525 377 K N 1.063 121.152 120.400 -0.519 0.000 2.189 377 K HA -0.115 4.203 4.320 -0.004 0.000 0.207 377 K C 0.867 177.366 176.600 -0.169 0.000 1.046 377 K CA 1.494 57.585 56.287 -0.326 0.000 0.928 377 K CB -0.284 32.102 32.500 -0.189 0.000 0.720 377 K HN 0.559 nan 8.250 nan 0.000 0.458 378 T N 1.161 115.630 114.554 -0.141 0.000 2.881 378 T HA -0.124 4.223 4.350 -0.004 0.000 0.270 378 T C 1.488 176.145 174.700 -0.072 0.000 1.068 378 T CA 1.430 63.480 62.100 -0.084 0.000 1.131 378 T CB 0.004 68.832 68.868 -0.068 0.000 0.871 378 T HN 0.246 nan 8.240 nan 0.000 0.479 379 L N -1.656 119.512 121.223 -0.093 0.000 3.039 379 L HA 0.601 4.939 4.340 -0.004 0.000 0.269 379 L C 1.868 178.704 176.870 -0.058 0.000 1.169 379 L CA 0.133 54.935 54.840 -0.062 0.000 0.986 379 L CB -0.699 41.328 42.059 -0.053 0.000 1.377 379 L HN -0.108 nan 8.230 nan 0.000 0.575 380 S N 0.733 116.369 115.700 -0.107 0.000 2.461 380 S HA -0.286 4.181 4.470 -0.004 0.000 0.246 380 S C 1.665 176.281 174.600 0.027 0.000 1.007 380 S CA 1.933 60.094 58.200 -0.064 0.000 0.976 380 S CB -0.503 62.595 63.200 -0.170 0.000 0.763 380 S HN 0.699 nan 8.310 nan 0.000 0.508 381 D N 0.207 120.615 120.400 0.013 0.000 2.178 381 D HA -0.034 4.604 4.640 -0.004 0.000 0.202 381 D C 0.684 177.017 176.300 0.054 0.000 0.974 381 D CA 1.030 55.054 54.000 0.040 0.000 0.841 381 D CB -0.337 40.476 40.800 0.022 0.000 0.953 381 D HN 0.486 nan 8.370 nan 0.000 0.478 382 c N 0.281 118.902 118.600 0.036 0.000 4.209 382 c HA -0.114 4.454 4.570 -0.004 0.000 0.305 382 c C 1.473 175.585 174.090 0.037 0.000 1.339 382 c CA 0.611 56.966 56.329 0.044 0.000 2.062 382 c CB -2.912 39.652 42.510 0.090 0.000 1.307 382 c HN 0.511 nan 8.230 nan 0.000 0.706 383 S N -2.617 113.094 115.700 0.018 0.000 2.649 383 S HA 0.334 4.802 4.470 -0.004 0.000 0.246 383 S C 0.132 174.732 174.600 -0.000 0.000 1.057 383 S CA 0.598 58.804 58.200 0.009 0.000 1.051 383 S CB 0.456 63.663 63.200 0.011 0.000 1.018 383 S HN 0.968 nan 8.310 nan 0.000 0.569 384 S N 1.215 116.914 115.700 -0.001 0.000 2.438 384 S HA 0.391 4.859 4.470 -0.004 0.000 0.316 384 S C 0.653 175.249 174.600 -0.007 0.000 1.084 384 S CA -0.519 57.678 58.200 -0.006 0.000 1.107 384 S CB 1.188 64.383 63.200 -0.008 0.000 0.981 384 S HN 0.395 nan 8.310 nan 0.000 0.466 385 E N 3.142 123.337 120.200 -0.008 0.000 2.077 385 E HA -0.190 4.158 4.350 -0.004 0.000 0.193 385 E C 1.674 178.269 176.600 -0.008 0.000 0.989 385 E CA 1.246 57.641 56.400 -0.008 0.000 0.800 385 E CB -0.055 29.640 29.700 -0.009 0.000 0.746 385 E HN 0.905 nan 8.360 nan 0.000 0.452 386 E N 1.359 121.554 120.200 -0.008 0.000 2.038 386 E HA -0.222 4.126 4.350 -0.004 0.000 0.195 386 E C 2.198 178.792 176.600 -0.010 0.000 1.000 386 E CA 0.940 57.335 56.400 -0.008 0.000 0.803 386 E CB -0.073 29.622 29.700 -0.008 0.000 0.750 386 E HN 0.185 nan 8.360 nan 0.000 0.448 387 L N 0.525 121.741 121.223 -0.012 0.000 1.971 387 L HA -0.241 4.097 4.340 -0.004 0.000 0.215 387 L C 2.702 179.562 176.870 -0.016 0.000 1.072 387 L CA 0.904 55.734 54.840 -0.015 0.000 0.758 387 L CB -0.595 41.453 42.059 -0.018 0.000 0.889 387 L HN 0.350 nan 8.230 nan 0.000 0.433 388 L N 0.137 121.352 121.223 -0.013 0.000 2.127 388 L HA -0.193 4.145 4.340 -0.004 0.000 0.211 388 L C 2.791 179.655 176.870 -0.010 0.000 1.089 388 L CA 2.218 57.051 54.840 -0.012 0.000 0.757 388 L CB -1.423 40.631 42.059 -0.008 0.000 0.899 388 L HN 0.470 nan 8.230 nan 0.000 0.434 389 S N -1.441 114.254 115.700 -0.009 0.000 2.595 389 S HA -0.140 4.327 4.470 -0.004 0.000 0.235 389 S C 1.510 176.105 174.600 -0.008 0.000 0.974 389 S CA 0.454 58.650 58.200 -0.007 0.000 0.942 389 S CB -0.151 63.045 63.200 -0.006 0.000 0.766 389 S HN 0.565 nan 8.310 nan 0.000 0.536 390 Q N 0.341 120.135 119.800 -0.010 0.000 2.356 390 Q HA 0.302 4.640 4.340 -0.004 0.000 0.205 390 Q C 0.309 176.302 176.000 -0.012 0.000 0.901 390 Q CA -0.002 55.795 55.803 -0.011 0.000 0.938 390 Q CB 0.757 29.487 28.738 -0.014 0.000 1.081 390 Q HN 0.528 nan 8.270 nan 0.000 0.517 391 V N 2.035 121.942 119.914 -0.012 0.000 2.427 391 V HA 0.081 4.199 4.120 -0.004 0.000 0.268 391 V C -0.241 175.849 176.094 -0.007 0.000 1.046 391 V CA -0.254 62.039 62.300 -0.011 0.000 0.970 391 V CB 0.709 32.524 31.823 -0.013 0.000 1.001 391 V HN 0.155 nan 8.190 nan 0.000 0.476 392 E N 5.360 125.557 120.200 -0.005 0.000 2.408 392 E HA 0.169 4.517 4.350 -0.004 0.000 0.259 392 E C 0.449 177.049 176.600 0.000 0.000 1.110 392 E CA 0.091 56.490 56.400 -0.002 0.000 0.929 392 E CB 0.107 29.806 29.700 -0.002 0.000 0.971 392 E HN 0.849 nan 8.360 nan 0.000 0.438 393 N N 1.319 120.020 118.700 0.003 0.000 2.714 393 N HA -0.147 4.591 4.740 -0.004 0.000 0.252 393 N C -2.000 173.513 175.510 0.004 0.000 1.014 393 N CA 0.415 53.468 53.050 0.005 0.000 0.735 393 N CB -0.889 37.602 38.487 0.007 0.000 0.924 393 N HN 0.432 nan 8.380 nan 0.000 0.540 394 P HA -0.171 nan 4.420 nan 0.000 0.219 394 P C 0.941 178.243 177.300 0.003 0.000 1.146 394 P CA 1.335 64.436 63.100 0.001 0.000 0.808 394 P CB 0.204 31.904 31.700 0.001 0.000 0.779 395 E N -0.762 119.443 120.200 0.007 0.000 2.427 395 E HA -0.056 4.292 4.350 -0.004 0.000 0.196 395 E C 1.551 178.159 176.600 0.012 0.000 1.028 395 E CA 0.347 56.753 56.400 0.011 0.000 0.864 395 E CB -0.474 29.235 29.700 0.016 0.000 0.813 395 E HN 0.401 nan 8.360 nan 0.000 0.514 396 N N 0.849 119.555 118.700 0.010 0.000 2.177 396 N HA -0.016 4.722 4.740 -0.004 0.000 0.218 396 N C -0.551 174.960 175.510 0.003 0.000 1.182 396 N CA 0.074 53.130 53.050 0.009 0.000 0.882 396 N CB 1.003 39.500 38.487 0.015 0.000 1.052 396 N HN -0.021 nan 8.380 nan 0.000 0.519 397 T N 0.012 114.566 114.554 0.001 0.000 2.885 397 T HA 0.529 4.877 4.350 -0.004 0.000 0.285 397 T C -0.515 174.181 174.700 -0.005 0.000 1.019 397 T CA -0.556 61.544 62.100 0.000 0.000 1.010 397 T CB 1.360 70.229 68.868 0.002 0.000 1.022 397 T HN -0.005 nan 8.240 nan 0.000 0.466 398 I N 4.002 124.570 120.570 -0.003 0.000 2.354 398 I HA 0.507 4.675 4.170 -0.004 0.000 0.292 398 I C -0.161 175.950 176.117 -0.010 0.000 0.989 398 I CA -1.092 60.201 61.300 -0.011 0.000 1.188 398 I CB 1.780 39.775 38.000 -0.007 0.000 1.342 398 I HN 0.359 nan 8.210 nan 0.000 0.457 399 V N 7.995 127.887 119.914 -0.037 0.000 2.547 399 V HA 0.496 4.614 4.120 -0.004 0.000 0.299 399 V C -0.060 175.999 176.094 -0.059 0.000 1.040 399 V CA -0.540 61.741 62.300 -0.032 0.000 0.913 399 V CB 1.997 33.794 31.823 -0.043 0.000 0.992 399 V HN 0.482 nan 8.190 nan 0.000 0.449 400 I N 5.628 126.212 120.570 0.025 0.000 2.396 400 I HA 0.355 4.523 4.170 -0.004 0.000 0.292 400 I C -0.392 175.763 176.117 0.063 0.000 0.999 400 I CA -0.189 61.140 61.300 0.049 0.000 1.310 400 I CB 1.172 39.281 38.000 0.180 0.000 1.404 400 I HN 0.504 nan 8.210 nan 0.000 0.496 401 c N 5.054 123.654 118.600 0.001 0.000 2.298 401 c HA 0.309 4.877 4.570 -0.004 0.000 0.323 401 c C 0.171 174.365 174.090 0.172 0.000 1.284 401 c CA -0.897 55.482 56.329 0.084 0.000 1.577 401 c CB 0.431 42.999 42.510 0.097 0.000 2.249 401 c HN 0.629 nan 8.230 nan 0.000 0.497 402 D N 1.605 122.117 120.400 0.186 0.000 2.368 402 D HA 0.029 4.667 4.640 -0.004 0.000 0.240 402 D C 0.009 176.409 176.300 0.166 0.000 1.169 402 D CA 0.506 54.614 54.000 0.179 0.000 0.906 402 D CB 0.662 41.565 40.800 0.172 0.000 1.187 402 D HN 0.571 nan 8.370 nan 0.000 0.435 403 D N 0.805 121.288 120.400 0.140 0.000 2.346 403 D HA -0.035 4.603 4.640 -0.004 0.000 0.260 403 D C 0.359 176.721 176.300 0.104 0.000 1.252 403 D CA -0.168 53.908 54.000 0.127 0.000 0.895 403 D CB 0.069 40.927 40.800 0.098 0.000 1.097 403 D HN 0.300 nan 8.370 nan 0.000 0.489 404 N N 2.704 121.468 118.700 0.106 0.000 2.241 404 N HA 0.146 4.884 4.740 -0.004 0.000 0.238 404 N C 1.167 176.717 175.510 0.067 0.000 1.244 404 N CA 0.132 53.230 53.050 0.079 0.000 0.880 404 N CB 0.400 38.932 38.487 0.076 0.000 1.179 404 N HN 0.470 nan 8.380 nan 0.000 0.513 405 G N 0.330 109.174 108.800 0.072 0.000 2.189 405 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.267 405 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.267 405 G C -0.338 174.596 174.900 0.057 0.000 0.975 405 G CA 0.562 45.697 45.100 0.058 0.000 0.644 405 G HN 0.586 nan 8.290 nan 0.000 0.537 406 D N -1.035 119.404 120.400 0.065 0.000 2.656 406 D HA 0.415 5.053 4.640 -0.004 0.000 0.303 406 D C 0.959 177.281 176.300 0.036 0.000 1.199 406 D CA -0.720 53.305 54.000 0.042 0.000 0.797 406 D CB -0.426 40.382 40.800 0.013 0.000 1.170 406 D HN 0.047 nan 8.370 nan 0.000 0.509 407 F N 2.194 122.088 119.950 -0.094 0.000 2.069 407 F HA -0.227 4.298 4.527 -0.003 0.000 0.298 407 F C 2.217 177.867 175.800 -0.251 0.000 1.113 407 F CA 2.309 60.196 58.000 -0.188 0.000 1.214 407 F CB -0.408 38.433 39.000 -0.265 0.000 0.978 407 F HN 0.238 nan 8.300 nan 0.000 0.474 408 S N -0.958 114.469 115.700 -0.456 0.000 2.419 408 S HA -0.258 4.210 4.470 -0.004 0.000 0.235 408 S C 1.765 176.114 174.600 -0.419 0.000 1.019 408 S CA 1.536 59.397 58.200 -0.566 0.000 0.982 408 S CB -0.915 62.156 63.200 -0.216 0.000 0.789 408 S HN 0.652 nan 8.310 nan 0.000 0.490 409 D N 0.937 121.179 120.400 -0.263 0.000 2.162 409 D HA -0.042 4.596 4.640 -0.004 0.000 0.203 409 D C 2.297 178.496 176.300 -0.168 0.000 0.967 409 D CA 0.997 54.896 54.000 -0.168 0.000 0.840 409 D CB -0.211 40.538 40.800 -0.085 0.000 0.972 409 D HN 0.538 nan 8.370 nan 0.000 0.482 410 Q N -0.537 119.154 119.800 -0.182 0.000 2.061 410 Q HA -0.201 4.137 4.340 -0.004 0.000 0.204 410 Q C 2.112 178.056 176.000 -0.095 0.000 0.984 410 Q CA 1.425 57.200 55.803 -0.047 0.000 0.846 410 Q CB -0.236 28.580 28.738 0.131 0.000 0.902 410 Q HN 0.339 nan 8.270 nan 0.000 0.421 411 M N 0.743 120.032 119.600 -0.518 0.000 2.149 411 M HA -0.189 4.289 4.480 -0.004 0.000 0.261 411 M C 1.972 178.131 176.300 -0.234 0.000 1.064 411 M CA 1.631 56.626 55.300 -0.509 0.000 1.102 411 M CB -0.126 31.843 32.600 -1.052 0.000 1.369 411 M HN -0.023 nan 8.290 nan 0.000 0.408 412 R N -0.205 120.159 120.500 -0.227 0.000 2.066 412 R HA -0.097 4.240 4.340 -0.004 0.000 0.232 412 R C 1.905 178.165 176.300 -0.067 0.000 1.131 412 R CA 1.533 57.555 56.100 -0.129 0.000 0.955 412 R CB -0.255 29.972 30.300 -0.122 0.000 0.851 412 R HN 0.371 nan 8.270 nan 0.000 0.432 413 I N 1.158 121.697 120.570 -0.053 0.000 2.286 413 I HA -0.244 3.924 4.170 -0.004 0.000 0.248 413 I C 2.253 178.371 176.117 0.002 0.000 1.115 413 I CA 1.041 62.330 61.300 -0.019 0.000 1.392 413 I CB -0.827 37.168 38.000 -0.008 0.000 1.065 413 I HN 0.199 nan 8.210 nan 0.000 0.418 414 I N 0.827 121.413 120.570 0.027 0.000 2.202 414 I HA -0.226 3.942 4.170 -0.004 0.000 0.242 414 I C 2.584 178.720 176.117 0.033 0.000 1.091 414 I CA 1.568 62.898 61.300 0.050 0.000 1.368 414 I CB -1.037 37.045 38.000 0.137 0.000 1.058 414 I HN 0.151 nan 8.210 nan 0.000 0.410 415 T N 0.023 114.590 114.554 0.021 0.000 2.720 415 T HA -0.243 4.105 4.350 -0.004 0.000 0.268 415 T C 2.101 176.807 174.700 0.011 0.000 1.037 415 T CA 1.576 63.688 62.100 0.019 0.000 1.144 415 T CB -0.264 68.606 68.868 0.002 0.000 0.864 415 T HN 0.264 nan 8.240 nan 0.000 0.444 416 R N 0.848 121.347 120.500 -0.002 0.000 2.120 416 R HA 0.039 4.377 4.340 -0.004 0.000 0.234 416 R C 2.282 178.583 176.300 0.002 0.000 1.123 416 R CA 1.235 57.333 56.100 -0.003 0.000 0.975 416 R CB -0.275 30.018 30.300 -0.012 0.000 0.866 416 R HN 0.367 nan 8.270 nan 0.000 0.446 417 A N 0.250 123.072 122.820 0.004 0.000 2.208 417 A HA 0.085 4.403 4.320 -0.004 0.000 0.209 417 A C 0.513 178.100 177.584 0.006 0.000 1.161 417 A CA 0.351 52.390 52.037 0.003 0.000 0.782 417 A CB -0.023 18.978 19.000 0.002 0.000 0.816 417 A HN 0.464 nan 8.150 nan 0.000 0.477 418 R N -1.624 118.883 120.500 0.011 0.000 3.423 418 R HA -0.132 4.206 4.340 -0.004 0.000 0.271 418 R C -0.856 175.449 176.300 0.009 0.000 1.093 418 R CA 0.368 56.476 56.100 0.013 0.000 0.730 418 R CB -2.319 27.989 30.300 0.013 0.000 1.190 418 R HN 0.526 nan 8.270 nan 0.000 0.437 419 L N 0.362 121.589 121.223 0.007 0.000 2.452 419 L HA 0.032 4.369 4.340 -0.004 0.000 0.267 419 L C 1.941 178.808 176.870 -0.005 0.000 1.188 419 L CA -0.036 54.804 54.840 -0.000 0.000 0.821 419 L CB 0.466 42.521 42.059 -0.007 0.000 1.102 419 L HN 0.082 nan 8.230 nan 0.000 0.470 420 K N 2.066 122.461 120.400 -0.008 0.000 2.020 420 K HA -0.093 4.225 4.320 -0.004 0.000 0.212 420 K C 0.272 176.858 176.600 -0.024 0.000 1.050 420 K CA 1.751 58.029 56.287 -0.015 0.000 0.929 420 K CB 0.129 32.622 32.500 -0.011 0.000 0.714 420 K HN 0.766 nan 8.250 nan 0.000 0.443 421 A N -2.137 120.679 122.820 -0.008 0.000 2.511 421 A HA 0.732 5.050 4.320 -0.004 0.000 0.293 421 A C -1.742 175.830 177.584 -0.020 0.000 1.098 421 A CA -0.557 51.491 52.037 0.019 0.000 0.643 421 A CB 0.732 19.770 19.000 0.063 0.000 1.302 421 A HN 0.317 nan 8.150 nan 0.000 0.446 422 A N -0.188 122.605 122.820 -0.046 0.000 2.486 422 A HA 0.750 5.068 4.320 -0.004 0.000 0.300 422 A C -1.230 176.154 177.584 -0.334 0.000 1.048 422 A CA -0.340 51.516 52.037 -0.300 0.000 0.696 422 A CB 0.877 19.498 19.000 -0.631 0.000 1.278 422 A HN 0.899 nan 8.150 nan 0.000 0.405 423 I N 2.062 122.445 120.570 -0.313 0.000 2.307 423 I HA 0.336 4.504 4.170 -0.004 0.000 0.289 423 I C -1.219 174.774 176.117 -0.207 0.000 1.021 423 I CA -0.129 61.086 61.300 -0.142 0.000 1.224 423 I CB 0.717 38.698 38.000 -0.030 0.000 1.376 423 I HN 0.507 nan 8.210 nan 0.000 0.470 424 F N 6.617 126.686 119.950 0.199 0.000 2.408 424 F HA 0.473 4.998 4.527 -0.004 0.000 0.344 424 F C 0.408 176.289 175.800 0.134 0.000 1.112 424 F CA -0.617 57.502 58.000 0.199 0.000 1.096 424 F CB 0.911 40.100 39.000 0.315 0.000 1.129 424 F HN 0.209 nan 8.300 nan 0.000 0.486 425 I N 2.913 123.645 120.570 0.271 0.000 2.304 425 I HA 0.408 4.576 4.170 -0.004 0.000 0.291 425 I C 0.006 176.219 176.117 0.161 0.000 1.018 425 I CA -0.066 61.339 61.300 0.174 0.000 1.260 425 I CB 1.011 39.081 38.000 0.116 0.000 1.390 425 I HN 0.554 nan 8.210 nan 0.000 0.475 426 S N 4.512 120.280 115.700 0.114 0.000 2.556 426 S HA 0.312 4.780 4.470 -0.004 0.000 0.280 426 S C -0.457 174.189 174.600 0.077 0.000 1.141 426 S CA -0.565 57.670 58.200 0.059 0.000 0.883 426 S CB 1.432 64.614 63.200 -0.030 0.000 1.103 426 S HN 0.726 nan 8.310 nan 0.000 0.453 427 E N 1.126 121.379 120.200 0.087 0.000 2.676 427 E HA 0.119 4.467 4.350 -0.004 0.000 0.222 427 E C -1.054 175.643 176.600 0.163 0.000 0.968 427 E CA -0.293 56.199 56.400 0.154 0.000 1.090 427 E CB 0.535 30.274 29.700 0.064 0.000 1.066 427 E HN 0.626 nan 8.360 nan 0.000 0.496 428 D N 2.393 122.837 120.400 0.074 0.000 2.412 428 D HA -0.037 4.601 4.640 -0.004 0.000 0.257 428 D C -1.222 175.122 176.300 0.073 0.000 1.217 428 D CA -1.717 52.307 54.000 0.039 0.000 0.897 428 D CB 1.150 41.944 40.800 -0.011 0.000 1.132 428 D HN -0.046 nan 8.370 nan 0.000 0.493 429 P HA -0.122 nan 4.420 nan 0.000 0.219 429 P C 1.390 178.753 177.300 0.105 0.000 1.146 429 P CA 1.102 64.312 63.100 0.184 0.000 0.808 429 P CB 0.004 31.764 31.700 0.100 0.000 0.779 430 G N 0.455 109.264 108.800 0.015 0.000 2.442 430 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.219 430 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.219 430 G C 1.693 176.522 174.900 -0.118 0.000 1.141 430 G CA 0.675 45.764 45.100 -0.018 0.000 0.763 430 G HN 0.203 nan 8.290 nan 0.000 0.554 431 V N 0.174 119.880 119.914 -0.347 0.000 2.407 431 V HA -0.080 4.038 4.120 -0.004 0.000 0.248 431 V C 2.029 177.623 176.094 -0.833 0.000 1.055 431 V CA 1.249 63.111 62.300 -0.729 0.000 1.049 431 V CB -0.532 30.462 31.823 -1.381 0.000 0.662 431 V HN 0.374 nan 8.190 nan 0.000 0.455 432 F N -0.511 119.163 119.950 -0.460 0.000 2.692 432 F HA 0.266 4.791 4.527 -0.003 0.000 0.303 432 F C 1.972 177.646 175.800 -0.209 0.000 1.114 432 F CA 0.173 57.752 58.000 -0.701 0.000 1.361 432 F CB -0.202 38.356 39.000 -0.737 0.000 1.063 432 F HN -0.051 nan 8.300 nan 0.000 0.550 433 R N -1.259 119.262 120.500 0.035 0.000 2.446 433 R HA 0.199 4.537 4.340 -0.004 0.000 0.254 433 R C 0.532 176.889 176.300 0.096 0.000 0.918 433 R CA 0.055 56.202 56.100 0.078 0.000 1.069 433 R CB 0.741 31.065 30.300 0.040 0.000 1.194 433 R HN 0.055 nan 8.270 nan 0.000 0.534 434 S N -0.481 115.291 115.700 0.119 0.000 2.549 434 S HA 0.525 4.993 4.470 -0.004 0.000 0.297 434 S C 0.310 175.027 174.600 0.194 0.000 1.115 434 S CA -0.499 57.779 58.200 0.130 0.000 1.059 434 S CB 1.831 65.102 63.200 0.118 0.000 1.046 434 S HN 0.261 nan 8.310 nan 0.000 0.506 435 A N 3.154 126.034 122.820 0.101 0.000 2.387 435 A HA 0.319 4.637 4.320 -0.004 0.000 0.234 435 A C 0.635 178.290 177.584 0.119 0.000 1.253 435 A CA -0.169 51.896 52.037 0.047 0.000 0.894 435 A CB -0.231 18.716 19.000 -0.089 0.000 0.963 435 A HN 0.680 nan 8.150 nan 0.000 0.508 436 T N 0.658 115.300 114.554 0.147 0.000 2.776 436 T HA 0.361 4.709 4.350 -0.004 0.000 0.292 436 T C -0.973 173.828 174.700 0.169 0.000 0.921 436 T CA 0.654 62.827 62.100 0.122 0.000 1.038 436 T CB -0.647 68.264 68.868 0.071 0.000 0.910 436 T HN 0.235 nan 8.240 nan 0.000 0.536 437 F N 6.270 126.250 119.950 0.050 0.000 2.766 437 F HA 0.303 4.827 4.527 -0.004 0.000 0.355 437 F C -2.025 173.861 175.800 0.144 0.000 1.434 437 F CA -2.183 55.889 58.000 0.121 0.000 1.139 437 F CB 1.776 40.862 39.000 0.143 0.000 1.816 437 F HN 0.319 nan 8.300 nan 0.000 0.600 438 P HA -0.042 nan 4.420 nan 0.000 0.237 438 P C -0.357 177.151 177.300 0.346 0.000 1.178 438 P CA 0.842 64.052 63.100 0.184 0.000 0.766 438 P CB 0.261 32.004 31.700 0.072 0.000 0.876 439 N N -0.509 118.428 118.700 0.394 0.000 2.260 439 N HA 0.381 5.119 4.740 -0.004 0.000 0.293 439 N C -2.953 172.656 175.510 0.165 0.000 1.058 439 N CA -2.359 50.838 53.050 0.246 0.000 0.824 439 N CB 1.657 40.221 38.487 0.130 0.000 1.551 439 N HN -0.308 nan 8.380 nan 0.000 0.475 440 P HA 0.223 nan 4.420 nan 0.000 0.265 440 P C -0.448 176.994 177.300 0.237 0.000 1.187 440 P CA 0.260 63.048 63.100 -0.519 0.000 0.766 440 P CB 0.646 31.933 31.700 -0.687 0.000 0.820 441 G N 0.108 109.272 108.800 0.606 0.000 2.325 441 G HA2 0.469 4.427 3.960 -0.004 0.000 0.297 441 G HA3 0.469 4.427 3.960 -0.004 0.000 0.297 441 G C -1.760 173.569 174.900 0.716 0.000 1.448 441 G CA -0.582 44.914 45.100 0.660 0.000 0.838 441 G HN 0.405 nan 8.290 nan 0.000 0.579 442 V N -1.558 118.700 119.914 0.573 0.000 2.962 442 V HA 0.864 4.982 4.120 -0.004 0.000 0.313 442 V C -0.266 176.177 176.094 0.582 0.000 1.099 442 V CA -1.119 61.462 62.300 0.468 0.000 0.971 442 V CB 1.696 33.642 31.823 0.206 0.000 1.028 442 V HN 0.849 nan 8.190 nan 0.000 0.430 443 V N 3.065 123.287 119.914 0.514 0.000 2.459 443 V HA 0.722 4.840 4.120 -0.004 0.000 0.295 443 V C -0.112 176.158 176.094 0.293 0.000 1.029 443 V CA -0.388 62.144 62.300 0.386 0.000 0.874 443 V CB 1.751 33.677 31.823 0.171 0.000 0.985 443 V HN 0.930 nan 8.190 nan 0.000 0.438 444 V N 2.061 122.107 119.914 0.219 0.000 2.864 444 V HA 0.746 4.864 4.120 -0.004 0.000 0.314 444 V C -0.167 176.005 176.094 0.129 0.000 1.073 444 V CA -1.071 61.323 62.300 0.157 0.000 0.956 444 V CB 1.915 33.799 31.823 0.101 0.000 1.023 444 V HN 0.885 nan 8.190 nan 0.000 0.435 445 N N 1.916 120.672 118.700 0.094 0.000 2.285 445 N HA 0.217 4.955 4.740 -0.004 0.000 0.262 445 N C 0.643 176.180 175.510 0.044 0.000 1.299 445 N CA -0.362 52.726 53.050 0.065 0.000 0.930 445 N CB 0.215 38.718 38.487 0.025 0.000 1.157 445 N HN 0.649 nan 8.380 nan 0.000 0.532 446 K N -0.217 120.201 120.400 0.030 0.000 2.057 446 K HA -0.111 4.207 4.320 -0.004 0.000 0.206 446 K C 1.585 178.189 176.600 0.007 0.000 1.050 446 K CA 1.088 57.388 56.287 0.022 0.000 0.935 446 K CB -0.335 32.176 32.500 0.018 0.000 0.715 446 K HN 0.628 nan 8.250 nan 0.000 0.439 447 K N 1.407 121.806 120.400 -0.000 0.000 1.973 447 K HA -0.182 4.136 4.320 -0.004 0.000 0.212 447 K C 1.867 178.460 176.600 -0.011 0.000 1.047 447 K CA 1.701 57.983 56.287 -0.008 0.000 0.937 447 K CB -0.048 32.444 32.500 -0.013 0.000 0.721 447 K HN 0.136 nan 8.250 nan 0.000 0.440 448 E N -0.614 119.581 120.200 -0.007 0.000 2.114 448 E HA -0.199 4.148 4.350 -0.004 0.000 0.199 448 E C 1.927 178.520 176.600 -0.011 0.000 1.008 448 E CA 1.272 57.667 56.400 -0.009 0.000 0.810 448 E CB -0.324 29.377 29.700 0.002 0.000 0.739 448 E HN 0.579 nan 8.360 nan 0.000 0.456 449 G N 0.997 109.795 108.800 -0.002 0.000 2.462 449 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.220 449 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.220 449 G C 1.409 176.275 174.900 -0.057 0.000 1.121 449 G CA 0.721 45.811 45.100 -0.016 0.000 0.758 449 G HN 0.135 nan 8.290 nan 0.000 0.559 450 K N -0.172 120.202 120.400 -0.044 0.000 2.044 450 K HA -0.002 4.316 4.320 -0.004 0.000 0.204 450 K C 2.748 179.318 176.600 -0.049 0.000 1.049 450 K CA 0.930 57.184 56.287 -0.056 0.000 0.945 450 K CB -0.165 32.315 32.500 -0.033 0.000 0.724 450 K HN 0.313 nan 8.250 nan 0.000 0.440 451 Q N 0.448 120.231 119.800 -0.029 0.000 2.062 451 Q HA -0.207 4.131 4.340 -0.004 0.000 0.209 451 Q C 2.178 178.179 176.000 0.002 0.000 0.996 451 Q CA 1.891 57.687 55.803 -0.012 0.000 0.859 451 Q CB -0.359 28.368 28.738 -0.019 0.000 0.920 451 Q HN 0.101 nan 8.270 nan 0.000 0.415 452 V N 1.192 121.094 119.914 -0.021 0.000 2.233 452 V HA -0.286 3.831 4.120 -0.004 0.000 0.247 452 V C 2.222 178.320 176.094 0.007 0.000 1.050 452 V CA 1.852 64.149 62.300 -0.005 0.000 1.010 452 V CB -0.574 31.229 31.823 -0.032 0.000 0.637 452 V HN 0.366 nan 8.190 nan 0.000 0.444 453 I N 0.245 120.740 120.570 -0.125 0.000 2.264 453 I HA -0.288 3.880 4.170 -0.004 0.000 0.248 453 I C 2.397 178.444 176.117 -0.116 0.000 1.111 453 I CA 1.930 63.069 61.300 -0.268 0.000 1.382 453 I CB -0.577 37.091 38.000 -0.553 0.000 1.060 453 I HN 0.401 nan 8.210 nan 0.000 0.418 454 N N 0.720 119.388 118.700 -0.053 0.000 2.013 454 N HA -0.297 4.441 4.740 -0.004 0.000 0.195 454 N C 1.921 177.446 175.510 0.025 0.000 1.051 454 N CA 1.792 54.836 53.050 -0.010 0.000 0.851 454 N CB -0.546 37.945 38.487 0.007 0.000 1.044 454 N HN 0.364 nan 8.380 nan 0.000 0.422 455 Y N 0.656 120.929 120.300 -0.045 0.000 2.132 455 Y HA -0.286 4.262 4.550 -0.004 0.000 0.280 455 Y C 2.006 177.894 175.900 -0.020 0.000 1.193 455 Y CA 1.854 59.936 58.100 -0.030 0.000 1.157 455 Y CB -0.585 37.856 38.460 -0.032 0.000 0.966 455 Y HN -0.028 nan 8.280 nan 0.000 0.511 456 V N 0.509 120.405 119.914 -0.030 0.000 2.307 456 V HA -0.276 3.842 4.120 -0.004 0.000 0.245 456 V C 2.315 178.343 176.094 -0.110 0.000 1.045 456 V CA 2.354 64.597 62.300 -0.096 0.000 1.024 456 V CB -0.578 31.292 31.823 0.078 0.000 0.651 456 V HN 0.331 nan 8.190 nan 0.000 0.449 457 K N 0.372 120.745 120.400 -0.046 0.000 2.148 457 K HA -0.087 4.231 4.320 -0.004 0.000 0.204 457 K C 1.169 177.731 176.600 -0.063 0.000 1.050 457 K CA 1.221 57.496 56.287 -0.019 0.000 0.942 457 K CB -0.160 32.351 32.500 0.018 0.000 0.724 457 K HN 0.399 nan 8.250 nan 0.000 0.446 458 N N 0.536 119.173 118.700 -0.105 0.000 2.346 458 N HA 0.052 4.790 4.740 -0.004 0.000 0.225 458 N C -1.094 174.317 175.510 -0.164 0.000 1.144 458 N CA 0.196 53.182 53.050 -0.106 0.000 0.837 458 N CB 0.890 39.330 38.487 -0.078 0.000 1.069 458 N HN -0.094 nan 8.380 nan 0.000 0.487 459 S N -0.666 114.911 115.700 -0.205 0.000 2.533 459 S HA 0.407 4.875 4.470 -0.004 0.000 0.271 459 S C -0.439 174.069 174.600 -0.153 0.000 1.143 459 S CA -0.979 57.082 58.200 -0.231 0.000 0.891 459 S CB 2.322 65.243 63.200 -0.466 0.000 1.105 459 S HN 0.010 nan 8.310 nan 0.000 0.468 460 V N -0.177 119.675 119.914 -0.103 0.000 2.407 460 V HA 0.791 4.909 4.120 -0.004 0.000 0.278 460 V C 0.293 176.351 176.094 -0.060 0.000 1.037 460 V CA -0.449 61.811 62.300 -0.066 0.000 0.900 460 V CB 0.255 32.053 31.823 -0.041 0.000 0.983 460 V HN 1.044 nan 8.190 nan 0.000 0.459 461 T N 3.979 118.509 114.554 -0.041 0.000 4.393 461 T HA -0.093 4.255 4.350 -0.004 0.000 0.334 461 T C -1.739 172.958 174.700 -0.005 0.000 0.761 461 T CA 0.421 62.512 62.100 -0.014 0.000 1.979 461 T CB -1.646 67.219 68.868 -0.005 0.000 1.898 461 T HN 0.915 nan 8.240 nan 0.000 0.941 462 P HA 0.446 nan 4.420 nan 0.000 0.276 462 P C 0.147 177.572 177.300 0.208 0.000 1.230 462 P CA 0.157 63.284 63.100 0.046 0.000 0.776 462 P CB 0.947 32.599 31.700 -0.081 0.000 0.888 463 T N -0.461 114.279 114.554 0.310 0.000 2.901 463 T HA 0.827 5.175 4.350 -0.004 0.000 0.293 463 T C -1.034 173.696 174.700 0.051 0.000 1.084 463 T CA -0.885 61.296 62.100 0.135 0.000 1.008 463 T CB 1.922 70.833 68.868 0.071 0.000 1.170 463 T HN 0.524 nan 8.240 nan 0.000 0.509 464 A N 0.720 123.530 122.820 -0.016 0.000 2.539 464 A HA 0.822 5.140 4.320 -0.004 0.000 0.296 464 A C -0.519 177.009 177.584 -0.094 0.000 1.073 464 A CA -0.878 51.111 52.037 -0.080 0.000 0.700 464 A CB 1.789 20.747 19.000 -0.070 0.000 1.296 464 A HN 0.932 nan 8.150 nan 0.000 0.405 465 T N 1.439 115.922 114.554 -0.119 0.000 2.881 465 T HA 0.637 4.985 4.350 -0.004 0.000 0.290 465 T C -0.795 173.811 174.700 -0.157 0.000 1.000 465 T CA -0.036 61.980 62.100 -0.139 0.000 0.978 465 T CB 0.629 69.419 68.868 -0.129 0.000 0.997 465 T HN 0.473 nan 8.240 nan 0.000 0.443 466 I N 2.990 123.445 120.570 -0.191 0.000 2.498 466 I HA 0.496 4.664 4.170 -0.004 0.000 0.290 466 I C 0.378 176.211 176.117 -0.473 0.000 1.032 466 I CA -0.929 60.171 61.300 -0.333 0.000 1.073 466 I CB 2.325 40.113 38.000 -0.352 0.000 1.251 466 I HN 0.620 nan 8.210 nan 0.000 0.426 467 T N 1.372 115.616 114.554 -0.517 0.000 2.940 467 T HA 0.777 5.125 4.350 -0.004 0.000 0.288 467 T C -0.623 173.695 174.700 -0.636 0.000 1.033 467 T CA -0.576 61.283 62.100 -0.401 0.000 1.033 467 T CB 1.783 70.580 68.868 -0.120 0.000 1.079 467 T HN 0.251 nan 8.240 nan 0.000 0.496 468 F N -0.371 119.612 119.950 0.054 0.000 2.679 468 F HA 0.566 5.091 4.527 -0.003 0.000 0.341 468 F C 0.899 176.658 175.800 -0.068 0.000 1.095 468 F CA -1.199 56.844 58.000 0.072 0.000 1.004 468 F CB 1.061 40.167 39.000 0.176 0.000 1.388 468 F HN 0.686 nan 8.300 nan 0.000 0.505 469 Q N -0.900 118.855 119.800 -0.075 0.000 2.494 469 Q HA -0.208 4.130 4.340 -0.004 0.000 0.272 469 Q C -1.079 174.702 176.000 -0.364 0.000 1.145 469 Q CA 0.687 56.023 55.803 -0.779 0.000 0.943 469 Q CB -1.626 26.824 28.738 -0.480 0.000 1.338 469 Q HN 0.619 nan 8.270 nan 0.000 0.492 470 E N 0.618 120.767 120.200 -0.086 0.000 2.191 470 E HA 0.498 4.846 4.350 -0.004 0.000 0.278 470 E C -0.011 176.556 176.600 -0.055 0.000 0.972 470 E CA -0.265 56.058 56.400 -0.128 0.000 0.804 470 E CB 1.797 31.462 29.700 -0.059 0.000 1.110 470 E HN 0.149 nan 8.360 nan 0.000 0.394 471 T N 1.932 116.297 114.554 -0.316 0.000 2.937 471 T HA 0.470 4.817 4.350 -0.004 0.000 0.297 471 T C -1.589 172.808 174.700 -0.505 0.000 0.991 471 T CA -0.552 61.436 62.100 -0.185 0.000 0.990 471 T CB 0.296 69.266 68.868 0.171 0.000 0.991 471 T HN 0.342 nan 8.240 nan 0.000 0.440 472 Y N 3.211 123.432 120.300 -0.133 0.000 2.468 472 Y HA 0.600 5.148 4.550 -0.003 0.000 0.342 472 Y C 0.485 176.254 175.900 -0.219 0.000 1.021 472 Y CA -1.373 56.642 58.100 -0.141 0.000 1.079 472 Y CB 2.034 40.433 38.460 -0.101 0.000 1.226 472 Y HN 0.521 nan 8.280 nan 0.000 0.460 473 L N 2.527 123.715 121.223 -0.058 0.000 3.141 473 L HA 0.255 4.593 4.340 -0.004 0.000 0.263 473 L C -0.142 176.688 176.870 -0.067 0.000 1.312 473 L CA -0.027 54.701 54.840 -0.186 0.000 1.012 473 L CB -0.086 41.771 42.059 -0.337 0.000 1.408 473 L HN 0.705 nan 8.230 nan 0.000 0.559 474 D N -2.913 117.471 120.400 -0.026 0.000 2.469 474 D HA -0.003 4.635 4.640 -0.004 0.000 0.213 474 D C 0.617 176.897 176.300 -0.034 0.000 1.135 474 D CA -0.103 53.887 54.000 -0.016 0.000 0.834 474 D CB 0.115 40.907 40.800 -0.014 0.000 1.009 474 D HN -0.099 nan 8.370 nan 0.000 0.507 475 T N 1.336 115.858 114.554 -0.053 0.000 2.908 475 T HA 0.131 4.479 4.350 -0.004 0.000 0.301 475 T C -0.002 174.665 174.700 -0.055 0.000 1.019 475 T CA 0.339 62.398 62.100 -0.070 0.000 1.152 475 T CB 0.632 69.445 68.868 -0.093 0.000 0.966 475 T HN 0.057 nan 8.240 nan 0.000 0.540 476 K N 3.715 124.075 120.400 -0.066 0.000 2.443 476 K HA 0.479 4.797 4.320 -0.004 0.000 0.252 476 K C -2.390 174.160 176.600 -0.083 0.000 0.933 476 K CA -1.666 54.587 56.287 -0.057 0.000 0.792 476 K CB 1.825 34.299 32.500 -0.043 0.000 1.185 476 K HN 0.407 nan 8.250 nan 0.000 0.425 477 P HA 0.598 nan 4.420 nan 0.000 0.285 477 P C -1.566 175.702 177.300 -0.054 0.000 1.269 477 P CA -0.772 62.294 63.100 -0.057 0.000 0.844 477 P CB 1.632 33.298 31.700 -0.057 0.000 1.094 478 A N 1.783 124.598 122.820 -0.008 0.000 2.566 478 A HA 0.675 4.993 4.320 -0.004 0.000 0.297 478 A C -2.984 174.644 177.584 0.074 0.000 1.059 478 A CA -1.231 50.825 52.037 0.032 0.000 0.691 478 A CB 1.417 20.436 19.000 0.032 0.000 1.282 478 A HN 0.413 nan 8.150 nan 0.000 0.401 479 P HA 0.595 nan 4.420 nan 0.000 0.289 479 P C -0.654 176.664 177.300 0.030 0.000 1.299 479 P CA -0.305 62.825 63.100 0.050 0.000 0.766 479 P CB 0.977 32.651 31.700 -0.044 0.000 1.226 480 V N -0.832 119.131 119.914 0.081 0.000 2.932 480 V HA 0.162 4.280 4.120 -0.004 0.000 0.307 480 V C -0.042 176.155 176.094 0.172 0.000 1.147 480 V CA -0.937 61.400 62.300 0.061 0.000 0.951 480 V CB 2.331 34.110 31.823 -0.074 0.000 1.031 480 V HN 0.207 nan 8.190 nan 0.000 0.426 481 V N 3.442 123.429 119.914 0.121 0.000 2.470 481 V HA 0.455 4.573 4.120 -0.004 0.000 0.276 481 V C 0.944 177.140 176.094 0.170 0.000 1.040 481 V CA -0.017 62.362 62.300 0.131 0.000 1.008 481 V CB 1.226 33.099 31.823 0.082 0.000 0.990 481 V HN 1.071 nan 8.190 nan 0.000 0.477 482 A N 4.640 127.561 122.820 0.169 0.000 2.511 482 A HA 0.471 4.789 4.320 -0.004 0.000 0.242 482 A C 1.625 179.277 177.584 0.114 0.000 1.069 482 A CA 0.374 52.505 52.037 0.158 0.000 0.763 482 A CB 0.262 19.258 19.000 -0.008 0.000 1.001 482 A HN 1.351 nan 8.150 nan 0.000 0.498 483 A N 2.130 125.025 122.820 0.125 0.000 2.024 483 A HA -0.088 4.230 4.320 -0.004 0.000 0.220 483 A C 2.192 179.811 177.584 0.059 0.000 1.164 483 A CA 2.320 54.404 52.037 0.078 0.000 0.643 483 A CB -0.594 18.450 19.000 0.072 0.000 0.806 483 A HN 1.716 nan 8.150 nan 0.000 0.451 484 S N -1.672 114.061 115.700 0.056 0.000 2.535 484 S HA 0.211 4.679 4.470 -0.004 0.000 0.214 484 S C 0.780 175.402 174.600 0.037 0.000 0.980 484 S CA 0.452 58.678 58.200 0.043 0.000 0.907 484 S CB -0.404 62.818 63.200 0.037 0.000 0.790 484 S HN 0.283 nan 8.310 nan 0.000 0.510 485 S N 2.483 118.207 115.700 0.040 0.000 2.515 485 S HA 0.532 5.000 4.470 -0.004 0.000 0.285 485 S C 0.622 175.243 174.600 0.035 0.000 1.265 485 S CA -0.169 58.053 58.200 0.037 0.000 1.079 485 S CB -0.214 63.013 63.200 0.044 0.000 0.877 485 S HN 0.743 nan 8.310 nan 0.000 0.493 486 A N 6.189 129.028 122.820 0.031 0.000 2.466 486 A HA 0.437 4.755 4.320 -0.004 0.000 0.238 486 A C 0.334 177.932 177.584 0.022 0.000 1.074 486 A CA -0.037 52.018 52.037 0.029 0.000 0.774 486 A CB 0.271 19.288 19.000 0.028 0.000 1.015 486 A HN 0.797 nan 8.150 nan 0.000 0.498 487 R N 0.811 121.320 120.500 0.015 0.000 2.637 487 R HA 0.520 4.857 4.340 -0.004 0.000 0.291 487 R C 0.646 176.933 176.300 -0.021 0.000 0.963 487 R CA -0.078 56.024 56.100 0.003 0.000 0.901 487 R CB 1.099 31.404 30.300 0.008 0.000 1.160 487 R HN 0.898 nan 8.270 nan 0.000 0.457 488 G N 2.378 111.160 108.800 -0.031 0.000 2.631 488 G HA2 0.256 4.214 3.960 -0.004 0.000 0.271 488 G HA3 0.256 4.214 3.960 -0.004 0.000 0.271 488 G C -2.163 172.695 174.900 -0.071 0.000 1.302 488 G CA -0.633 44.431 45.100 -0.061 0.000 1.002 488 G HN 0.316 nan 8.290 nan 0.000 0.519 489 P HA 0.194 nan 4.420 nan 0.000 0.278 489 P C -0.184 177.014 177.300 -0.169 0.000 1.258 489 P CA -0.420 62.605 63.100 -0.125 0.000 0.811 489 P CB 1.231 32.847 31.700 -0.140 0.000 1.063 490 S N 0.655 116.251 115.700 -0.173 0.000 2.481 490 S HA 0.036 4.503 4.470 -0.004 0.000 0.282 490 S C 1.127 175.524 174.600 -0.338 0.000 1.243 490 S CA -0.353 57.714 58.200 -0.222 0.000 1.078 490 S CB -0.599 62.515 63.200 -0.143 0.000 0.916 490 S HN 0.227 nan 8.310 nan 0.000 0.495 491 R N 3.381 123.520 120.500 -0.601 0.000 2.328 491 R HA 0.060 4.398 4.340 -0.004 0.000 0.200 491 R C 1.604 177.452 176.300 -0.754 0.000 0.983 491 R CA 0.418 55.997 56.100 -0.868 0.000 1.062 491 R CB -0.087 29.309 30.300 -1.505 0.000 0.956 491 R HN 0.477 nan 8.270 nan 0.000 0.479 492 S N -0.261 115.191 115.700 -0.412 0.000 2.439 492 S HA -0.001 4.467 4.470 -0.004 0.000 0.224 492 S C -0.331 174.315 174.600 0.076 0.000 1.029 492 S CA 0.404 58.573 58.200 -0.051 0.000 0.946 492 S CB 0.180 63.395 63.200 0.025 0.000 0.797 492 S HN 0.408 nan 8.310 nan 0.000 0.504 493 Y N 0.483 120.687 120.300 -0.160 0.000 2.265 493 Y HA 0.302 4.850 4.550 -0.004 0.000 0.324 493 Y C 0.142 175.952 175.900 -0.151 0.000 1.197 493 Y CA -0.611 57.419 58.100 -0.117 0.000 1.318 493 Y CB -0.129 38.259 38.460 -0.120 0.000 1.223 493 Y HN -0.074 nan 8.280 nan 0.000 0.419 494 L N 3.534 124.508 121.223 -0.416 0.000 2.127 494 L HA -0.111 4.227 4.340 -0.004 0.000 0.211 494 L C 2.351 178.981 176.870 -0.398 0.000 1.089 494 L CA 1.758 56.392 54.840 -0.344 0.000 0.757 494 L CB -0.441 41.447 42.059 -0.286 0.000 0.899 494 L HN 0.922 nan 8.230 nan 0.000 0.434 495 G N 0.556 108.844 108.800 -0.854 0.000 2.503 495 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.221 495 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.221 495 G C 0.826 175.679 174.900 -0.079 0.000 1.131 495 G CA 0.604 45.367 45.100 -0.561 0.000 0.756 495 G HN 0.295 nan 8.290 nan 0.000 0.572 496 I N 0.300 120.904 120.570 0.056 0.000 2.406 496 I HA 0.225 4.393 4.170 -0.004 0.000 0.290 496 I C 0.098 176.099 176.117 -0.194 0.000 0.999 496 I CA -0.616 60.597 61.300 -0.145 0.000 1.124 496 I CB 2.176 39.956 38.000 -0.368 0.000 1.289 496 I HN -0.043 nan 8.210 nan 0.000 0.441 497 S N 6.096 121.676 115.700 -0.200 0.000 2.563 497 S HA 0.143 4.611 4.470 -0.004 0.000 0.294 497 S C -0.391 174.157 174.600 -0.086 0.000 1.279 497 S CA 0.214 58.343 58.200 -0.118 0.000 1.069 497 S CB -0.084 63.069 63.200 -0.078 0.000 0.828 497 S HN 0.395 nan 8.310 nan 0.000 0.497 498 K N 4.622 124.983 120.400 -0.066 0.000 2.502 498 K HA 0.505 4.823 4.320 -0.004 0.000 0.257 498 K C -2.797 173.787 176.600 -0.027 0.000 0.938 498 K CA -2.031 54.231 56.287 -0.041 0.000 0.819 498 K CB 1.902 34.364 32.500 -0.064 0.000 1.333 498 K HN 0.348 nan 8.250 nan 0.000 0.434 499 P HA 0.260 nan 4.420 nan 0.000 0.279 499 P C -0.332 176.986 177.300 0.031 0.000 1.282 499 P CA -0.113 62.995 63.100 0.012 0.000 0.788 499 P CB 0.867 32.580 31.700 0.021 0.000 1.139 500 D N -1.021 119.407 120.400 0.046 0.000 2.201 500 D HA 0.222 4.859 4.640 -0.004 0.000 0.209 500 D C 0.551 176.872 176.300 0.035 0.000 0.961 500 D CA 1.008 55.044 54.000 0.058 0.000 0.861 500 D CB 0.217 41.059 40.800 0.070 0.000 0.997 500 D HN 0.243 nan 8.370 nan 0.000 0.486 501 I N -0.227 120.362 120.570 0.032 0.000 3.004 501 I HA 0.212 4.379 4.170 -0.004 0.000 0.305 501 I C -1.913 174.220 176.117 0.027 0.000 1.312 501 I CA -0.899 60.413 61.300 0.021 0.000 0.992 501 I CB 2.148 40.151 38.000 0.005 0.000 1.282 501 I HN -0.224 nan 8.210 nan 0.000 0.449 502 L N 5.129 126.365 121.223 0.022 0.000 2.325 502 L HA 0.895 5.233 4.340 -0.004 0.000 0.278 502 L C -0.730 176.122 176.870 -0.031 0.000 1.023 502 L CA -0.217 54.658 54.840 0.057 0.000 0.811 502 L CB 1.546 43.694 42.059 0.148 0.000 1.249 502 L HN 0.830 nan 8.230 nan 0.000 0.431 503 A N 5.349 128.186 122.820 0.027 0.000 2.609 503 A HA 0.786 5.103 4.320 -0.004 0.000 0.291 503 A C -2.808 174.823 177.584 0.079 0.000 1.096 503 A CA -1.262 50.746 52.037 -0.047 0.000 0.684 503 A CB 1.842 20.823 19.000 -0.032 0.000 1.282 503 A HN 0.460 nan 8.150 nan 0.000 0.412 504 P HA 0.323 nan 4.420 nan 0.000 0.267 504 P C 0.651 178.001 177.300 0.083 0.000 1.209 504 P CA 0.815 63.937 63.100 0.036 0.000 0.763 504 P CB 0.902 32.526 31.700 -0.126 0.000 0.816 505 G N 1.912 110.767 108.800 0.091 0.000 3.430 505 G HA2 0.123 4.081 3.960 -0.004 0.000 0.222 505 G HA3 0.123 4.081 3.960 -0.004 0.000 0.222 505 G C -0.361 174.565 174.900 0.044 0.000 1.102 505 G CA 0.084 45.248 45.100 0.107 0.000 0.927 505 G HN 0.391 nan 8.290 nan 0.000 0.597 506 V N 2.474 122.370 119.914 -0.029 0.000 2.432 506 V HA 0.361 4.479 4.120 -0.004 0.000 0.275 506 V C 0.859 176.987 176.094 0.057 0.000 1.043 506 V CA -0.516 61.737 62.300 -0.078 0.000 0.925 506 V CB 1.018 32.622 31.823 -0.365 0.000 0.985 506 V HN 0.377 nan 8.190 nan 0.000 0.466 507 L N 5.752 127.033 121.223 0.098 0.000 3.887 507 L HA -0.177 4.161 4.340 -0.004 0.000 0.546 507 L C -0.252 176.735 176.870 0.196 0.000 1.196 507 L CA 0.178 55.115 54.840 0.162 0.000 0.777 507 L CB -1.193 41.055 42.059 0.315 0.000 1.346 507 L HN 0.467 nan 8.230 nan 0.000 0.810 508 I N 1.347 122.037 120.570 0.199 0.000 2.385 508 I HA 0.292 4.460 4.170 -0.004 0.000 0.294 508 I C 0.294 176.578 176.117 0.278 0.000 0.988 508 I CA -0.415 61.035 61.300 0.250 0.000 1.265 508 I CB 1.554 39.727 38.000 0.289 0.000 1.388 508 I HN 0.145 nan 8.210 nan 0.000 0.480 509 L N 6.059 127.410 121.223 0.214 0.000 2.276 509 L HA 0.711 5.049 4.340 -0.004 0.000 0.286 509 L C -0.097 176.819 176.870 0.076 0.000 1.061 509 L CA 0.330 55.288 54.840 0.196 0.000 0.807 509 L CB 0.865 43.030 42.059 0.176 0.000 1.177 509 L HN 0.818 nan 8.230 nan 0.000 0.429 510 A N 3.906 126.727 122.820 0.001 0.000 2.602 510 A HA 0.876 5.194 4.320 -0.004 0.000 0.290 510 A C -0.687 176.872 177.584 -0.042 0.000 1.114 510 A CA -0.345 51.545 52.037 -0.244 0.000 0.683 510 A CB 0.585 18.935 19.000 -1.084 0.000 1.281 510 A HN 1.045 nan 8.150 nan 0.000 0.416 511 A N -0.475 122.223 122.820 -0.203 0.000 2.492 511 A HA 0.502 4.820 4.320 -0.004 0.000 0.236 511 A C -0.612 176.939 177.584 -0.054 0.000 1.078 511 A CA 0.819 52.499 52.037 -0.595 0.000 0.773 511 A CB -0.084 18.575 19.000 -0.568 0.000 1.023 511 A HN 1.711 nan 8.150 nan 0.000 0.504 512 Y N -0.073 120.024 120.300 -0.339 0.000 2.558 512 Y HA 0.464 5.012 4.550 -0.003 0.000 0.333 512 Y C -2.640 173.085 175.900 -0.292 0.000 1.125 512 Y CA -2.041 55.957 58.100 -0.170 0.000 1.039 512 Y CB 2.118 40.499 38.460 -0.132 0.000 1.331 512 Y HN 0.471 nan 8.280 nan 0.000 0.456 513 P HA 0.124 nan 4.420 nan 0.000 0.267 513 P C -2.202 174.664 177.300 -0.723 0.000 1.205 513 P CA -0.921 61.660 63.100 -0.865 0.000 0.765 513 P CB 0.613 31.860 31.700 -0.756 0.000 0.828 514 P HA -0.110 nan 4.420 nan 0.000 0.230 514 P C 0.234 177.333 177.300 -0.335 0.000 1.158 514 P CA 1.307 64.139 63.100 -0.445 0.000 0.769 514 P CB 0.034 31.512 31.700 -0.370 0.000 0.807 515 N N -0.033 118.398 118.700 -0.450 0.000 2.401 515 N HA 0.142 4.880 4.740 -0.004 0.000 0.264 515 N C -0.201 175.218 175.510 -0.151 0.000 1.238 515 N CA -0.671 52.239 53.050 -0.234 0.000 0.889 515 N CB -0.010 38.365 38.487 -0.187 0.000 1.196 515 N HN 0.000 nan 8.380 nan 0.000 0.511 516 V N -3.607 116.226 119.914 -0.135 0.000 2.962 516 V HA 0.617 4.735 4.120 -0.004 0.000 0.313 516 V C -0.099 176.061 176.094 0.111 0.000 1.099 516 V CA -1.546 60.745 62.300 -0.014 0.000 0.971 516 V CB 1.389 33.161 31.823 -0.084 0.000 1.028 516 V HN 0.043 nan 8.190 nan 0.000 0.430 517 F N 3.201 123.181 119.950 0.051 0.000 2.612 517 F HA 0.481 5.006 4.527 -0.004 0.000 0.389 517 F C 0.893 176.789 175.800 0.159 0.000 1.055 517 F CA 0.823 58.871 58.000 0.079 0.000 1.232 517 F CB 0.772 39.803 39.000 0.053 0.000 1.044 517 F HN 0.915 nan 8.300 nan 0.000 0.560 518 A N 4.052 126.477 122.820 -0.660 0.000 2.042 518 A HA 0.347 4.665 4.320 -0.004 0.000 0.207 518 A C 0.678 177.717 177.584 -0.908 0.000 1.598 518 A CA 0.936 52.627 52.037 -0.576 0.000 0.818 518 A CB -0.116 18.798 19.000 -0.143 0.000 1.169 518 A HN 0.731 nan 8.150 nan 0.000 0.548 519 T N -2.312 111.809 114.554 -0.722 0.000 2.647 519 T HA 0.583 4.931 4.350 -0.004 0.000 0.295 519 T C -1.422 173.176 174.700 -0.169 0.000 1.126 519 T CA 0.211 62.021 62.100 -0.483 0.000 1.040 519 T CB 1.520 70.163 68.868 -0.375 0.000 1.472 519 T HN 0.396 nan 8.240 nan 0.000 0.500 520 S N 0.134 115.791 115.700 -0.071 0.000 2.549 520 S HA 0.819 5.287 4.470 -0.004 0.000 0.280 520 S C -1.561 172.995 174.600 -0.074 0.000 1.109 520 S CA -0.656 57.567 58.200 0.039 0.000 0.905 520 S CB 0.728 64.028 63.200 0.167 0.000 1.081 520 S HN 0.539 nan 8.310 nan 0.000 0.477 521 I N 2.983 123.523 120.570 -0.049 0.000 2.545 521 I HA 0.575 4.743 4.170 -0.004 0.000 0.292 521 I C 0.754 176.900 176.117 0.049 0.000 1.040 521 I CA -0.271 61.019 61.300 -0.016 0.000 1.068 521 I CB 1.625 39.575 38.000 -0.084 0.000 1.251 521 I HN 0.977 nan 8.210 nan 0.000 0.424 522 G N 3.905 112.763 108.800 0.097 0.000 2.682 522 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.256 522 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.256 522 G C 0.644 175.566 174.900 0.038 0.000 1.333 522 G CA 0.297 45.438 45.100 0.068 0.000 0.904 522 G HN 0.843 nan 8.290 nan 0.000 0.569 523 T N -2.729 111.838 114.554 0.022 0.000 3.065 523 T HA 0.114 4.462 4.350 -0.004 0.000 0.252 523 T C 1.535 176.236 174.700 0.001 0.000 1.099 523 T CA 1.488 63.591 62.100 0.005 0.000 1.063 523 T CB -0.249 68.617 68.868 -0.003 0.000 0.948 523 T HN 1.243 nan 8.240 nan 0.000 0.506 524 N N -0.035 118.671 118.700 0.009 0.000 2.181 524 N HA 0.265 5.003 4.740 -0.004 0.000 0.207 524 N C -0.080 175.438 175.510 0.013 0.000 1.182 524 N CA -0.544 52.509 53.050 0.006 0.000 0.893 524 N CB 0.260 38.751 38.487 0.007 0.000 1.032 524 N HN 0.329 nan 8.380 nan 0.000 0.513 525 I N 2.056 122.639 120.570 0.021 0.000 2.339 525 I HA 0.316 4.484 4.170 -0.004 0.000 0.290 525 I C -0.619 175.526 176.117 0.047 0.000 0.994 525 I CA -0.848 60.467 61.300 0.026 0.000 1.191 525 I CB 1.579 39.587 38.000 0.014 0.000 1.343 525 I HN 0.036 nan 8.210 nan 0.000 0.458 526 L N 6.955 128.224 121.223 0.078 0.000 2.322 526 L HA 0.622 4.960 4.340 -0.004 0.000 0.279 526 L C -0.429 176.505 176.870 0.108 0.000 1.036 526 L CA -0.682 54.261 54.840 0.172 0.000 0.807 526 L CB 1.481 43.692 42.059 0.253 0.000 1.226 526 L HN 0.434 nan 8.230 nan 0.000 0.433 527 L N 1.347 122.613 121.223 0.071 0.000 2.319 527 L HA 0.688 5.026 4.340 -0.004 0.000 0.267 527 L C 0.026 176.948 176.870 0.088 0.000 1.011 527 L CA -0.439 54.435 54.840 0.056 0.000 0.818 527 L CB 2.143 44.182 42.059 -0.034 0.000 1.316 527 L HN 0.743 nan 8.230 nan 0.000 0.432 528 S N -0.609 115.159 115.700 0.113 0.000 2.709 528 S HA 0.887 5.355 4.470 -0.004 0.000 0.302 528 S C -0.658 173.939 174.600 -0.005 0.000 1.127 528 S CA -0.561 57.671 58.200 0.052 0.000 0.905 528 S CB 2.427 65.632 63.200 0.009 0.000 1.151 528 S HN 0.753 nan 8.310 nan 0.000 0.510 529 T N -0.931 113.570 114.554 -0.089 0.000 2.775 529 T HA 0.398 4.746 4.350 -0.004 0.000 0.320 529 T C -1.129 173.476 174.700 -0.159 0.000 1.597 529 T CA -0.477 61.481 62.100 -0.236 0.000 1.022 529 T CB 1.306 69.847 68.868 -0.546 0.000 1.485 529 T HN 0.547 nan 8.240 nan 0.000 0.494 530 D N 0.121 120.425 120.400 -0.160 0.000 2.327 530 D HA 0.205 4.843 4.640 -0.004 0.000 0.205 530 D C -0.479 175.580 176.300 -0.401 0.000 0.989 530 D CA 1.090 54.975 54.000 -0.192 0.000 0.873 530 D CB 0.345 41.127 40.800 -0.030 0.000 0.955 530 D HN 0.457 nan 8.370 nan 0.000 0.515 531 Y N -0.004 120.230 120.300 -0.109 0.000 2.386 531 Y HA 0.462 5.010 4.550 -0.004 0.000 0.334 531 Y C -0.425 175.427 175.900 -0.080 0.000 1.002 531 Y CA -0.737 57.330 58.100 -0.054 0.000 1.068 531 Y CB 2.359 40.781 38.460 -0.065 0.000 1.203 531 Y HN -0.276 nan 8.280 nan 0.000 0.443 532 I N 3.593 124.229 120.570 0.111 0.000 2.785 532 I HA 0.518 4.686 4.170 -0.004 0.000 0.302 532 I C -1.385 174.857 176.117 0.209 0.000 1.069 532 I CA -1.160 60.193 61.300 0.087 0.000 1.045 532 I CB 1.801 39.539 38.000 -0.436 0.000 1.236 532 I HN 0.532 nan 8.210 nan 0.000 0.429 533 L N 4.933 126.240 121.223 0.141 0.000 2.305 533 L HA 0.453 4.791 4.340 -0.004 0.000 0.281 533 L C -0.690 176.108 176.870 -0.120 0.000 1.085 533 L CA -0.023 54.775 54.840 -0.070 0.000 0.813 533 L CB 1.123 42.919 42.059 -0.440 0.000 1.157 533 L HN 0.503 nan 8.230 nan 0.000 0.436 534 E N 1.578 121.740 120.200 -0.064 0.000 2.343 534 E HA 0.500 4.848 4.350 -0.004 0.000 0.278 534 E C -1.612 174.971 176.600 -0.028 0.000 0.910 534 E CA -0.397 55.901 56.400 -0.169 0.000 0.757 534 E CB 2.109 31.466 29.700 -0.571 0.000 1.218 534 E HN 0.447 nan 8.360 nan 0.000 0.435 535 S N 1.195 116.879 115.700 -0.027 0.000 2.607 535 S HA 1.020 5.488 4.470 -0.004 0.000 0.303 535 S C -0.413 174.189 174.600 0.003 0.000 1.086 535 S CA -0.138 58.065 58.200 0.006 0.000 0.995 535 S CB 1.688 64.891 63.200 0.004 0.000 1.084 535 S HN 0.922 nan 8.310 nan 0.000 0.507 536 G N 0.422 109.230 108.800 0.014 0.000 2.326 536 G HA2 0.124 4.082 3.960 -0.004 0.000 0.413 536 G HA3 0.124 4.082 3.960 -0.004 0.000 0.413 536 G C 0.335 175.260 174.900 0.041 0.000 1.444 536 G CA -0.115 44.998 45.100 0.021 0.000 1.002 536 G HN 0.779 nan 8.290 nan 0.000 0.649 537 T N -1.355 113.224 114.554 0.042 0.000 2.977 537 T HA -0.056 4.292 4.350 -0.004 0.000 0.271 537 T C 2.384 177.126 174.700 0.071 0.000 1.105 537 T CA 2.280 64.414 62.100 0.057 0.000 1.116 537 T CB -0.182 68.715 68.868 0.048 0.000 0.878 537 T HN 0.660 nan 8.240 nan 0.000 0.509 538 S N 1.330 117.067 115.700 0.061 0.000 2.383 538 S HA -0.040 4.428 4.470 -0.004 0.000 0.229 538 S C 1.840 176.468 174.600 0.046 0.000 1.030 538 S CA 1.443 59.679 58.200 0.059 0.000 1.002 538 S CB -0.388 62.843 63.200 0.052 0.000 0.829 538 S HN 0.366 nan 8.310 nan 0.000 0.467 539 M N 0.804 120.448 119.600 0.073 0.000 2.334 539 M HA 0.237 4.715 4.480 -0.004 0.000 0.266 539 M C 2.159 178.583 176.300 0.206 0.000 1.082 539 M CA 0.772 56.147 55.300 0.125 0.000 1.141 539 M CB -0.835 31.869 32.600 0.172 0.000 1.380 539 M HN 0.291 nan 8.290 nan 0.000 0.440 540 A N -0.048 122.895 122.820 0.206 0.000 1.873 540 A HA 0.051 4.369 4.320 -0.004 0.000 0.215 540 A C 2.401 180.113 177.584 0.214 0.000 1.186 540 A CA 1.866 54.057 52.037 0.256 0.000 0.616 540 A CB -1.228 17.860 19.000 0.147 0.000 0.823 540 A HN 0.427 nan 8.150 nan 0.000 0.442 541 A N 0.469 123.371 122.820 0.136 0.000 1.873 541 A HA -0.125 4.193 4.320 -0.004 0.000 0.218 541 A C 0.331 177.976 177.584 0.102 0.000 1.193 541 A CA 2.032 54.136 52.037 0.112 0.000 0.629 541 A CB -1.801 17.262 19.000 0.105 0.000 0.826 541 A HN 0.494 nan 8.150 nan 0.000 0.447 542 P HA -0.159 nan 4.420 nan 0.000 0.221 542 P C 0.733 178.027 177.300 -0.010 0.000 1.145 542 P CA 1.694 64.804 63.100 0.016 0.000 0.795 542 P CB -0.342 31.335 31.700 -0.038 0.000 0.775 543 H N 0.233 119.341 119.070 0.062 0.000 2.293 543 H HA -0.020 4.534 4.556 -0.003 0.000 0.300 543 H C 2.254 177.609 175.328 0.044 0.000 1.082 543 H CA 1.816 57.898 56.048 0.056 0.000 1.308 543 H CB -0.569 29.225 29.762 0.053 0.000 1.375 543 H HN 0.065 nan 8.280 nan 0.000 0.495 544 A N 0.925 123.847 122.820 0.170 0.000 1.908 544 A HA -0.175 4.143 4.320 -0.004 0.000 0.218 544 A C 2.518 180.155 177.584 0.088 0.000 1.181 544 A CA 1.641 53.738 52.037 0.100 0.000 0.627 544 A CB -1.164 17.883 19.000 0.079 0.000 0.818 544 A HN 0.494 nan 8.150 nan 0.000 0.445 545 A N -0.534 122.337 122.820 0.084 0.000 1.908 545 A HA 0.079 4.397 4.320 -0.004 0.000 0.218 545 A C 2.417 180.041 177.584 0.066 0.000 1.181 545 A CA 2.060 54.141 52.037 0.072 0.000 0.627 545 A CB -1.398 17.645 19.000 0.070 0.000 0.818 545 A HN 0.751 nan 8.150 nan 0.000 0.445 546 G N -0.121 108.719 108.800 0.067 0.000 2.402 546 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.216 546 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.216 546 G C 1.534 176.483 174.900 0.081 0.000 1.162 546 G CA 1.069 46.206 45.100 0.063 0.000 0.777 546 G HN 0.477 nan 8.290 nan 0.000 0.539 547 I N 1.417 122.047 120.570 0.099 0.000 2.179 547 I HA -0.182 3.986 4.170 -0.004 0.000 0.242 547 I C 3.307 179.474 176.117 0.084 0.000 1.088 547 I CA 0.973 62.332 61.300 0.098 0.000 1.357 547 I CB -0.236 37.814 38.000 0.084 0.000 1.051 547 I HN 0.243 nan 8.210 nan 0.000 0.409 548 A N 0.778 123.647 122.820 0.081 0.000 1.940 548 A HA -0.205 4.113 4.320 -0.004 0.000 0.219 548 A C 2.528 180.157 177.584 0.076 0.000 1.176 548 A CA 1.999 54.088 52.037 0.087 0.000 0.631 548 A CB -0.805 18.244 19.000 0.081 0.000 0.814 548 A HN 0.455 nan 8.150 nan 0.000 0.446 549 A N -0.761 122.094 122.820 0.058 0.000 1.930 549 A HA -0.064 4.254 4.320 -0.004 0.000 0.217 549 A C 2.251 179.847 177.584 0.020 0.000 1.175 549 A CA 1.713 53.772 52.037 0.037 0.000 0.627 549 A CB -0.477 18.537 19.000 0.024 0.000 0.815 549 A HN 0.533 nan 8.150 nan 0.000 0.443 550 M N -0.727 118.890 119.600 0.028 0.000 2.200 550 M HA -0.026 4.452 4.480 -0.004 0.000 0.265 550 M C 2.077 178.363 176.300 -0.024 0.000 1.066 550 M CA 1.062 56.368 55.300 0.010 0.000 1.127 550 M CB -0.457 32.179 32.600 0.061 0.000 1.379 550 M HN 0.359 nan 8.290 nan 0.000 0.420 551 L N 0.008 121.237 121.223 0.011 0.000 2.043 551 L HA -0.256 4.082 4.340 -0.004 0.000 0.212 551 L C 2.710 179.543 176.870 -0.062 0.000 1.075 551 L CA 1.217 56.053 54.840 -0.005 0.000 0.752 551 L CB -0.738 41.393 42.059 0.120 0.000 0.891 551 L HN 0.261 nan 8.230 nan 0.000 0.432 552 K N 0.255 120.660 120.400 0.008 0.000 2.211 552 K HA -0.109 4.208 4.320 -0.004 0.000 0.203 552 K C 1.975 178.544 176.600 -0.053 0.000 1.050 552 K CA 1.324 57.621 56.287 0.017 0.000 0.945 552 K CB 0.022 32.557 32.500 0.059 0.000 0.732 552 K HN 0.302 nan 8.250 nan 0.000 0.451 553 A N 0.482 123.256 122.820 -0.078 0.000 1.970 553 A HA 0.045 4.363 4.320 -0.004 0.000 0.216 553 A C 2.230 179.705 177.584 -0.182 0.000 1.170 553 A CA 1.459 53.438 52.037 -0.097 0.000 0.645 553 A CB -0.302 18.653 19.000 -0.075 0.000 0.816 553 A HN 0.320 nan 8.150 nan 0.000 0.447 554 A N -0.878 121.763 122.820 -0.298 0.000 1.970 554 A HA 0.061 4.379 4.320 -0.004 0.000 0.216 554 A C 0.721 177.827 177.584 -0.797 0.000 1.170 554 A CA 0.955 52.670 52.037 -0.535 0.000 0.645 554 A CB -0.367 18.237 19.000 -0.660 0.000 0.816 554 A HN 0.637 nan 8.150 nan 0.000 0.447 555 H N -1.531 117.276 119.070 -0.439 0.000 2.675 555 H HA 0.321 4.874 4.556 -0.004 0.000 0.258 555 H C -2.329 172.832 175.328 -0.278 0.000 1.271 555 H CA -1.735 53.963 56.048 -0.583 0.000 1.462 555 H CB 1.072 29.850 29.762 -1.640 0.000 1.467 555 H HN 0.151 nan 8.280 nan 0.000 0.501 556 P HA -0.138 nan 4.420 nan 0.000 0.228 556 P C 0.946 178.302 177.300 0.094 0.000 1.151 556 P CA 0.984 64.097 63.100 0.022 0.000 0.770 556 P CB 0.529 32.234 31.700 0.009 0.000 0.786 557 E N -2.597 117.697 120.200 0.156 0.000 2.460 557 E HA 0.010 4.358 4.350 -0.004 0.000 0.200 557 E C 0.128 176.920 176.600 0.320 0.000 1.011 557 E CA 0.050 56.574 56.400 0.207 0.000 0.912 557 E CB -0.237 29.580 29.700 0.196 0.000 0.953 557 E HN 0.269 nan 8.360 nan 0.000 0.494 558 W N 3.301 124.633 121.300 0.054 0.000 2.264 558 W HA 0.044 4.702 4.660 -0.004 0.000 0.331 558 W C 1.278 177.813 176.519 0.027 0.000 1.364 558 W CA -0.803 56.559 57.345 0.028 0.000 1.253 558 W CB 0.110 29.595 29.460 0.042 0.000 1.215 558 W HN -0.201 nan 8.180 nan 0.000 0.561 559 S N 3.923 119.715 115.700 0.152 0.000 2.600 559 S HA 0.249 4.717 4.470 -0.004 0.000 0.265 559 S C -1.558 173.103 174.600 0.102 0.000 1.325 559 S CA -0.995 57.261 58.200 0.095 0.000 1.002 559 S CB 1.387 64.610 63.200 0.039 0.000 0.921 559 S HN 0.245 nan 8.310 nan 0.000 0.554 560 P HA -0.091 nan 4.420 nan 0.000 0.216 560 P C 1.479 178.815 177.300 0.059 0.000 1.154 560 P CA 1.535 64.674 63.100 0.065 0.000 0.865 560 P CB -0.156 31.558 31.700 0.023 0.000 0.789 561 S N -0.771 114.966 115.700 0.062 0.000 2.368 561 S HA -0.087 4.380 4.470 -0.004 0.000 0.224 561 S C 2.050 176.623 174.600 -0.045 0.000 1.029 561 S CA 1.244 59.471 58.200 0.045 0.000 0.988 561 S CB -1.001 62.265 63.200 0.110 0.000 0.838 561 S HN 0.148 nan 8.310 nan 0.000 0.462 562 A N 1.605 124.376 122.820 -0.081 0.000 1.902 562 A HA -0.020 4.298 4.320 -0.004 0.000 0.217 562 A C 2.055 179.565 177.584 -0.124 0.000 1.181 562 A CA 1.132 53.032 52.037 -0.229 0.000 0.623 562 A CB -0.716 18.018 19.000 -0.443 0.000 0.818 562 A HN 0.473 nan 8.150 nan 0.000 0.443 563 I N -0.862 119.756 120.570 0.080 0.000 2.286 563 I HA -0.254 3.913 4.170 -0.004 0.000 0.248 563 I C 2.689 178.873 176.117 0.110 0.000 1.115 563 I CA 1.725 63.161 61.300 0.226 0.000 1.392 563 I CB -0.295 37.857 38.000 0.253 0.000 1.065 563 I HN 0.404 nan 8.210 nan 0.000 0.418 564 R N 0.362 120.883 120.500 0.035 0.000 2.148 564 R HA -0.162 4.176 4.340 -0.004 0.000 0.227 564 R C 2.375 178.638 176.300 -0.062 0.000 1.103 564 R CA 1.610 57.703 56.100 -0.013 0.000 0.983 564 R CB -0.132 30.139 30.300 -0.048 0.000 0.874 564 R HN 0.187 nan 8.270 nan 0.000 0.451 565 S N -0.114 115.536 115.700 -0.083 0.000 2.345 565 S HA -0.070 4.398 4.470 -0.004 0.000 0.219 565 S C 1.994 176.579 174.600 -0.025 0.000 1.031 565 S CA 1.067 59.212 58.200 -0.092 0.000 0.984 565 S CB -0.244 62.894 63.200 -0.104 0.000 0.874 565 S HN 0.540 nan 8.310 nan 0.000 0.451 566 A N 1.570 124.393 122.820 0.005 0.000 1.917 566 A HA -0.144 4.174 4.320 -0.004 0.000 0.219 566 A C 2.257 179.904 177.584 0.104 0.000 1.182 566 A CA 2.021 54.122 52.037 0.107 0.000 0.633 566 A CB -0.758 18.446 19.000 0.341 0.000 0.819 566 A HN 0.647 nan 8.150 nan 0.000 0.448 567 M N -1.506 118.145 119.600 0.084 0.000 2.229 567 M HA -0.091 4.387 4.480 -0.004 0.000 0.264 567 M C 2.335 178.651 176.300 0.026 0.000 1.063 567 M CA 1.452 56.786 55.300 0.056 0.000 1.114 567 M CB -0.334 32.294 32.600 0.047 0.000 1.387 567 M HN 0.449 nan 8.290 nan 0.000 0.420 568 M N -0.672 118.930 119.600 0.004 0.000 2.171 568 M HA -0.074 4.404 4.480 -0.004 0.000 0.260 568 M C 2.272 178.582 176.300 0.017 0.000 1.087 568 M CA 1.826 57.119 55.300 -0.013 0.000 1.154 568 M CB -0.760 31.795 32.600 -0.075 0.000 1.331 568 M HN 0.322 nan 8.290 nan 0.000 0.431 569 T N -3.285 111.290 114.554 0.034 0.000 3.098 569 T HA -0.074 4.274 4.350 -0.004 0.000 0.266 569 T C 1.454 176.210 174.700 0.093 0.000 1.145 569 T CA 1.488 63.639 62.100 0.085 0.000 1.092 569 T CB -0.499 68.455 68.868 0.144 0.000 0.908 569 T HN 0.279 nan 8.240 nan 0.000 0.526 570 T N 0.370 114.969 114.554 0.075 0.000 3.010 570 T HA 0.613 4.961 4.350 -0.004 0.000 0.257 570 T C 0.871 175.603 174.700 0.054 0.000 1.020 570 T CA 0.105 62.252 62.100 0.078 0.000 0.938 570 T CB -0.385 68.538 68.868 0.091 0.000 1.049 570 T HN 0.628 nan 8.240 nan 0.000 0.522 571 A N 1.451 124.296 122.820 0.042 0.000 2.448 571 A HA 0.416 4.734 4.320 -0.004 0.000 0.239 571 A C 0.008 177.617 177.584 0.042 0.000 1.080 571 A CA -0.244 51.812 52.037 0.031 0.000 0.779 571 A CB 0.110 19.125 19.000 0.024 0.000 1.026 571 A HN 0.399 nan 8.150 nan 0.000 0.499 572 D N 0.762 121.192 120.400 0.050 0.000 2.303 572 D HA 0.447 5.084 4.640 -0.004 0.000 0.236 572 D C -2.061 174.273 176.300 0.057 0.000 1.068 572 D CA -1.973 52.055 54.000 0.047 0.000 0.830 572 D CB 1.545 42.365 40.800 0.033 0.000 1.109 572 D HN 0.143 nan 8.370 nan 0.000 0.496 573 P HA 0.166 nan 4.420 nan 0.000 0.255 573 P C -0.081 177.234 177.300 0.024 0.000 1.248 573 P CA 0.124 63.247 63.100 0.038 0.000 0.807 573 P CB 0.356 32.075 31.700 0.033 0.000 1.150 574 L N 0.281 121.513 121.223 0.015 0.000 2.322 574 L HA 0.441 4.779 4.340 -0.004 0.000 0.269 574 L C 0.572 177.433 176.870 -0.014 0.000 1.012 574 L CA -1.118 53.722 54.840 0.000 0.000 0.815 574 L CB 1.291 43.348 42.059 -0.003 0.000 1.295 574 L HN -0.142 nan 8.230 nan 0.000 0.438 575 D N -0.634 119.755 120.400 -0.019 0.000 2.529 575 D HA 0.085 4.723 4.640 -0.004 0.000 0.273 575 D C 0.671 176.957 176.300 -0.023 0.000 1.197 575 D CA -0.651 53.332 54.000 -0.029 0.000 1.070 575 D CB 0.264 41.051 40.800 -0.021 0.000 1.134 575 D HN 0.510 nan 8.370 nan 0.000 0.590 576 N N -1.383 117.311 118.700 -0.009 0.000 2.585 576 N HA -0.165 4.573 4.740 -0.004 0.000 0.188 576 N C 1.106 176.613 175.510 -0.005 0.000 1.102 576 N CA 1.564 54.616 53.050 0.002 0.000 0.920 576 N CB -1.059 37.453 38.487 0.042 0.000 0.963 576 N HN 0.590 nan 8.380 nan 0.000 0.447 577 T N -4.022 110.525 114.554 -0.012 0.000 3.060 577 T HA 0.276 4.624 4.350 -0.004 0.000 0.249 577 T C 0.587 175.278 174.700 -0.015 0.000 1.079 577 T CA -0.440 61.651 62.100 -0.015 0.000 1.013 577 T CB 0.218 69.073 68.868 -0.020 0.000 0.975 577 T HN 0.064 nan 8.240 nan 0.000 0.518 578 R N 0.211 120.702 120.500 -0.014 0.000 3.854 578 R HA -0.086 4.252 4.340 -0.004 0.000 0.430 578 R C -0.464 175.829 176.300 -0.012 0.000 1.068 578 R CA 0.686 56.778 56.100 -0.013 0.000 1.104 578 R CB -2.144 28.149 30.300 -0.012 0.000 1.729 578 R HN 0.539 nan 8.270 nan 0.000 0.533 579 K N 1.556 121.947 120.400 -0.014 0.000 2.109 579 K HA 0.408 4.726 4.320 -0.004 0.000 0.243 579 K C -2.212 174.382 176.600 -0.009 0.000 1.006 579 K CA -1.769 54.511 56.287 -0.012 0.000 0.917 579 K CB 0.715 33.205 32.500 -0.016 0.000 1.081 579 K HN -0.172 nan 8.250 nan 0.000 0.468 580 P HA 0.061 nan 4.420 nan 0.000 0.271 580 P C -0.164 177.135 177.300 -0.002 0.000 1.220 580 P CA 0.157 63.256 63.100 -0.001 0.000 0.768 580 P CB 0.204 31.904 31.700 -0.001 0.000 0.848 581 I N 3.310 123.883 120.570 0.005 0.000 2.845 581 I HA -0.070 4.098 4.170 -0.004 0.000 0.296 581 I C 1.449 177.569 176.117 0.005 0.000 1.216 581 I CA 0.706 62.010 61.300 0.006 0.000 1.438 581 I CB 0.011 38.025 38.000 0.023 0.000 1.342 581 I HN 0.133 nan 8.210 nan 0.000 0.577 582 K N 4.209 124.606 120.400 -0.005 0.000 2.098 582 K HA 0.243 4.561 4.320 -0.004 0.000 0.258 582 K C -0.682 175.918 176.600 0.001 0.000 0.973 582 K CA -0.715 55.565 56.287 -0.011 0.000 0.898 582 K CB 1.026 33.506 32.500 -0.034 0.000 1.057 582 K HN 0.449 nan 8.250 nan 0.000 0.447 583 D N 0.415 120.815 120.400 0.001 0.000 2.313 583 D HA 0.016 4.653 4.640 -0.004 0.000 0.239 583 D C 0.941 177.239 176.300 -0.002 0.000 1.142 583 D CA 0.091 54.098 54.000 0.012 0.000 0.847 583 D CB 1.149 41.958 40.800 0.016 0.000 1.082 583 D HN 0.396 nan 8.370 nan 0.000 0.480 584 S N 3.145 118.848 115.700 0.004 0.000 2.440 584 S HA -0.238 4.230 4.470 -0.004 0.000 0.238 584 S C 1.395 175.987 174.600 -0.013 0.000 1.010 584 S CA 1.625 59.806 58.200 -0.030 0.000 0.972 584 S CB -0.137 63.057 63.200 -0.009 0.000 0.774 584 S HN 0.613 nan 8.310 nan 0.000 0.501 585 D N 1.190 121.597 120.400 0.012 0.000 2.234 585 D HA -0.018 4.620 4.640 -0.004 0.000 0.205 585 D C 1.544 177.847 176.300 0.005 0.000 0.962 585 D CA 1.382 55.391 54.000 0.016 0.000 0.855 585 D CB -0.238 40.578 40.800 0.026 0.000 0.951 585 D HN 0.850 nan 8.370 nan 0.000 0.500 586 N N -2.091 116.609 118.700 -0.001 0.000 2.129 586 N HA 0.066 4.804 4.740 -0.004 0.000 0.222 586 N C -0.142 175.359 175.510 -0.014 0.000 1.303 586 N CA -0.033 53.014 53.050 -0.004 0.000 0.897 586 N CB 0.049 38.537 38.487 0.002 0.000 1.093 586 N HN -0.074 nan 8.380 nan 0.000 0.501 587 N N -0.159 118.527 118.700 -0.023 0.000 2.850 587 N HA -0.153 4.585 4.740 -0.004 0.000 0.249 587 N C -1.186 174.309 175.510 -0.024 0.000 1.060 587 N CA 0.816 53.846 53.050 -0.034 0.000 0.825 587 N CB -0.787 37.676 38.487 -0.041 0.000 1.132 587 N HN 0.405 nan 8.380 nan 0.000 0.564 588 K N 0.520 120.912 120.400 -0.014 0.000 2.132 588 K HA 0.730 5.048 4.320 -0.004 0.000 0.241 588 K C 0.236 176.832 176.600 -0.007 0.000 1.000 588 K CA -0.303 55.978 56.287 -0.010 0.000 0.911 588 K CB 0.767 33.264 32.500 -0.005 0.000 1.093 588 K HN 0.158 nan 8.250 nan 0.000 0.460 589 A N 1.059 123.876 122.820 -0.005 0.000 2.546 589 A HA 0.298 4.616 4.320 -0.004 0.000 0.243 589 A C 0.075 177.662 177.584 0.006 0.000 1.063 589 A CA 0.016 52.053 52.037 -0.001 0.000 0.757 589 A CB -0.296 18.704 19.000 -0.000 0.000 0.991 589 A HN 0.701 nan 8.150 nan 0.000 0.503 590 A N 3.357 126.184 122.820 0.011 0.000 2.462 590 A HA 0.517 4.835 4.320 -0.004 0.000 0.243 590 A C 0.865 178.459 177.584 0.018 0.000 1.076 590 A CA 0.299 52.347 52.037 0.018 0.000 0.773 590 A CB -0.129 18.888 19.000 0.029 0.000 1.010 590 A HN 0.882 nan 8.150 nan 0.000 0.493 591 T N 2.937 117.501 114.554 0.017 0.000 2.881 591 T HA 0.411 4.759 4.350 -0.004 0.000 0.278 591 T C -1.711 172.999 174.700 0.017 0.000 0.982 591 T CA -0.868 61.240 62.100 0.014 0.000 0.989 591 T CB 1.059 69.932 68.868 0.009 0.000 1.058 591 T HN 0.454 nan 8.240 nan 0.000 0.529 592 P HA 0.076 nan 4.420 nan 0.000 0.222 592 P C 1.115 178.419 177.300 0.008 0.000 1.147 592 P CA 0.788 63.897 63.100 0.015 0.000 0.790 592 P CB 0.011 31.718 31.700 0.012 0.000 0.780 593 L N -1.087 120.136 121.223 -0.000 0.000 2.610 593 L HA -0.013 4.325 4.340 -0.004 0.000 0.232 593 L C 1.191 178.063 176.870 0.003 0.000 1.149 593 L CA 0.905 55.740 54.840 -0.008 0.000 0.872 593 L CB -0.478 41.569 42.059 -0.019 0.000 0.992 593 L HN -0.012 nan 8.230 nan 0.000 0.447 594 D N -0.120 120.289 120.400 0.015 0.000 2.463 594 D HA 0.044 4.681 4.640 -0.004 0.000 0.237 594 D C 1.726 178.047 176.300 0.036 0.000 1.013 594 D CA 0.799 54.814 54.000 0.025 0.000 0.910 594 D CB 0.477 41.294 40.800 0.028 0.000 1.080 594 D HN 0.383 nan 8.370 nan 0.000 0.498 595 M N -1.935 117.687 119.600 0.037 0.000 2.414 595 M HA 0.440 4.917 4.480 -0.004 0.000 0.393 595 M C 0.900 177.226 176.300 0.043 0.000 1.055 595 M CA -0.023 55.307 55.300 0.049 0.000 0.937 595 M CB 1.800 34.437 32.600 0.062 0.000 1.631 595 M HN -0.055 nan 8.290 nan 0.000 0.567 596 G N 2.327 111.147 108.800 0.032 0.000 2.611 596 G HA2 -0.412 3.546 3.960 -0.004 0.000 0.301 596 G HA3 -0.412 3.546 3.960 -0.004 0.000 0.301 596 G C 0.788 175.706 174.900 0.031 0.000 1.233 596 G CA 1.303 46.421 45.100 0.030 0.000 0.993 596 G HN 0.917 nan 8.290 nan 0.000 0.553 597 A N -0.388 122.449 122.820 0.027 0.000 2.067 597 A HA 0.532 4.850 4.320 -0.004 0.000 0.219 597 A C 2.223 179.830 177.584 0.039 0.000 1.158 597 A CA 2.525 54.579 52.037 0.028 0.000 0.661 597 A CB -0.663 18.347 19.000 0.016 0.000 0.801 597 A HN 2.897 nan 8.150 nan 0.000 0.452 598 G N -2.354 106.473 108.800 0.046 0.000 2.270 598 G HA2 0.158 4.116 3.960 -0.004 0.000 0.268 598 G HA3 0.158 4.116 3.960 -0.004 0.000 0.268 598 G C -0.744 174.208 174.900 0.087 0.000 1.312 598 G CA -0.209 44.933 45.100 0.070 0.000 1.050 598 G HN 0.689 nan 8.290 nan 0.000 0.474 599 H N 0.086 119.157 119.070 0.002 0.000 2.690 599 H HA 0.526 5.080 4.556 -0.003 0.000 0.314 599 H C 1.037 176.346 175.328 -0.032 0.000 1.069 599 H CA 0.306 56.346 56.048 -0.014 0.000 1.436 599 H CB 0.894 30.635 29.762 -0.035 0.000 1.462 599 H HN 0.532 nan 8.280 nan 0.000 0.511 600 V N 4.740 124.414 119.914 -0.401 0.000 2.752 600 V HA -0.079 4.039 4.120 -0.004 0.000 0.306 600 V C 0.713 176.695 176.094 -0.187 0.000 1.099 600 V CA 0.649 62.798 62.300 -0.251 0.000 1.240 600 V CB 0.299 31.970 31.823 -0.254 0.000 0.887 600 V HN 0.843 nan 8.190 nan 0.000 0.499 601 D N 6.150 126.503 120.400 -0.077 0.000 2.443 601 D HA 0.301 4.939 4.640 -0.004 0.000 0.281 601 D C -1.520 174.763 176.300 -0.030 0.000 1.210 601 D CA -1.866 52.104 54.000 -0.051 0.000 0.875 601 D CB 1.799 42.588 40.800 -0.017 0.000 1.125 601 D HN 0.234 nan 8.370 nan 0.000 0.503 602 P HA -0.194 nan 4.420 nan 0.000 0.217 602 P C 1.216 178.522 177.300 0.009 0.000 1.162 602 P CA 1.086 64.182 63.100 -0.007 0.000 0.901 602 P CB 0.479 32.165 31.700 -0.024 0.000 0.793 603 N N -0.455 118.232 118.700 -0.021 0.000 2.104 603 N HA -0.145 4.593 4.740 -0.004 0.000 0.190 603 N C 1.936 177.461 175.510 0.025 0.000 1.024 603 N CA 1.124 54.169 53.050 -0.009 0.000 0.853 603 N CB -0.623 37.840 38.487 -0.040 0.000 1.008 603 N HN 0.233 nan 8.380 nan 0.000 0.424 604 R N 0.706 121.221 120.500 0.026 0.000 2.081 604 R HA 0.039 4.376 4.340 -0.004 0.000 0.235 604 R C 2.122 178.484 176.300 0.103 0.000 1.131 604 R CA 1.137 57.270 56.100 0.055 0.000 0.960 604 R CB -0.372 29.954 30.300 0.044 0.000 0.856 604 R HN 0.186 nan 8.270 nan 0.000 0.436 605 A N 1.242 124.122 122.820 0.099 0.000 2.084 605 A HA -0.171 4.147 4.320 -0.004 0.000 0.221 605 A C 2.021 179.732 177.584 0.212 0.000 1.161 605 A CA 1.022 53.148 52.037 0.148 0.000 0.653 605 A CB -0.407 18.665 19.000 0.119 0.000 0.802 605 A HN 0.268 nan 8.150 nan 0.000 0.457 606 L N -0.785 120.535 121.223 0.162 0.000 2.191 606 L HA -0.001 4.337 4.340 -0.004 0.000 0.212 606 L C 0.338 177.373 176.870 0.275 0.000 1.103 606 L CA 1.886 56.833 54.840 0.178 0.000 0.769 606 L CB 0.066 42.175 42.059 0.084 0.000 0.908 606 L HN 0.354 nan 8.230 nan 0.000 0.438 607 D N -0.988 119.563 120.400 0.251 0.000 2.621 607 D HA 0.211 4.849 4.640 -0.004 0.000 0.274 607 D C -2.043 174.465 176.300 0.347 0.000 1.215 607 D CA -1.047 53.133 54.000 0.299 0.000 0.810 607 D CB 1.086 42.033 40.800 0.245 0.000 1.248 607 D HN 0.154 nan 8.370 nan 0.000 0.517 608 P HA 0.124 nan 4.420 nan 0.000 0.235 608 P C 1.141 178.508 177.300 0.113 0.000 1.177 608 P CA 1.017 64.244 63.100 0.211 0.000 0.785 608 P CB 0.889 32.663 31.700 0.124 0.000 0.885 609 G N 0.505 109.243 108.800 -0.103 0.000 4.039 609 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.220 609 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.220 609 G C -0.088 174.551 174.900 -0.434 0.000 1.391 609 G CA 0.325 45.084 45.100 -0.569 0.000 0.920 609 G HN 0.344 nan 8.290 nan 0.000 0.599 610 L N 1.002 121.979 121.223 -0.411 0.000 2.362 610 L HA 0.767 5.105 4.340 -0.004 0.000 0.271 610 L C 0.212 176.828 176.870 -0.424 0.000 1.002 610 L CA -1.231 53.287 54.840 -0.535 0.000 0.818 610 L CB 2.270 43.897 42.059 -0.721 0.000 1.298 610 L HN 0.612 nan 8.230 nan 0.000 0.420 611 V N -1.046 118.572 119.914 -0.492 0.000 2.735 611 V HA 0.485 4.603 4.120 -0.004 0.000 0.310 611 V C -1.167 174.665 176.094 -0.436 0.000 1.061 611 V CA -0.755 61.292 62.300 -0.421 0.000 0.913 611 V CB 1.618 33.100 31.823 -0.568 0.000 1.005 611 V HN 0.520 nan 8.190 nan 0.000 0.428 612 Y N 2.553 122.694 120.300 -0.265 0.000 2.600 612 Y HA 0.456 5.004 4.550 -0.004 0.000 0.351 612 Y C 0.673 176.434 175.900 -0.232 0.000 1.042 612 Y CA 0.086 58.049 58.100 -0.229 0.000 1.333 612 Y CB 0.400 38.730 38.460 -0.217 0.000 1.172 612 Y HN 0.775 nan 8.280 nan 0.000 0.517 613 D N 1.885 122.207 120.400 -0.131 0.000 2.423 613 D HA 0.771 5.409 4.640 -0.004 0.000 0.255 613 D C -0.706 175.547 176.300 -0.079 0.000 1.174 613 D CA -0.114 53.808 54.000 -0.131 0.000 1.008 613 D CB 1.589 42.286 40.800 -0.172 0.000 1.101 613 D HN 0.566 nan 8.370 nan 0.000 0.516 614 A N -0.273 122.514 122.820 -0.056 0.000 2.597 614 A HA 0.581 4.899 4.320 -0.004 0.000 0.292 614 A C -0.675 176.916 177.584 0.012 0.000 1.057 614 A CA -0.501 51.502 52.037 -0.056 0.000 0.674 614 A CB 1.033 19.969 19.000 -0.106 0.000 1.278 614 A HN 0.527 nan 8.150 nan 0.000 0.416 615 T N -1.433 113.120 114.554 -0.000 0.000 2.930 615 T HA 0.739 5.087 4.350 -0.004 0.000 0.290 615 T C -2.376 172.409 174.700 0.140 0.000 1.052 615 T CA -1.828 60.308 62.100 0.059 0.000 1.017 615 T CB 1.697 70.577 68.868 0.019 0.000 1.137 615 T HN 0.175 nan 8.240 nan 0.000 0.511 616 P HA -0.170 nan 4.420 nan 0.000 0.215 616 P C 1.679 179.053 177.300 0.123 0.000 1.157 616 P CA 1.213 64.383 63.100 0.116 0.000 0.874 616 P CB 0.071 31.787 31.700 0.027 0.000 0.790 617 Q N 0.095 119.943 119.800 0.079 0.000 2.197 617 Q HA -0.207 4.131 4.340 -0.004 0.000 0.207 617 Q C 1.673 177.710 176.000 0.060 0.000 0.984 617 Q CA 1.825 57.672 55.803 0.075 0.000 0.869 617 Q CB -1.236 27.530 28.738 0.046 0.000 0.906 617 Q HN 0.222 nan 8.270 nan 0.000 0.426 618 D N -1.242 119.157 120.400 -0.002 0.000 2.178 618 D HA -0.161 4.477 4.640 -0.004 0.000 0.201 618 D C 1.459 177.676 176.300 -0.139 0.000 0.980 618 D CA 1.134 55.067 54.000 -0.111 0.000 0.842 618 D CB -0.137 40.517 40.800 -0.243 0.000 0.948 618 D HN 0.432 nan 8.370 nan 0.000 0.472 619 Y N 0.577 120.892 120.300 0.026 0.000 2.243 619 Y HA -0.110 4.438 4.550 -0.004 0.000 0.293 619 Y C 2.574 178.589 175.900 0.190 0.000 1.124 619 Y CA 0.189 58.317 58.100 0.047 0.000 1.159 619 Y CB -0.487 37.833 38.460 -0.233 0.000 1.008 619 Y HN -0.215 nan 8.280 nan 0.000 0.527 620 V N 0.812 120.936 119.914 0.351 0.000 2.252 620 V HA -0.376 3.742 4.120 -0.004 0.000 0.249 620 V C 1.911 178.180 176.094 0.293 0.000 1.056 620 V CA 2.245 64.772 62.300 0.380 0.000 1.022 620 V CB -0.679 31.326 31.823 0.302 0.000 0.641 620 V HN 0.479 nan 8.190 nan 0.000 0.445 621 N N -0.104 118.706 118.700 0.183 0.000 2.149 621 N HA -0.162 4.575 4.740 -0.004 0.000 0.188 621 N C 1.740 177.333 175.510 0.138 0.000 1.019 621 N CA 1.396 54.522 53.050 0.127 0.000 0.857 621 N CB -0.481 38.044 38.487 0.063 0.000 0.997 621 N HN 0.466 nan 8.380 nan 0.000 0.426 622 L N 0.159 121.473 121.223 0.153 0.000 2.023 622 L HA -0.081 4.257 4.340 -0.004 0.000 0.205 622 L C 2.092 179.094 176.870 0.221 0.000 1.073 622 L CA 0.940 55.877 54.840 0.161 0.000 0.745 622 L CB -0.307 41.843 42.059 0.151 0.000 0.900 622 L HN 0.092 nan 8.230 nan 0.000 0.435 623 L N -0.010 121.397 121.223 0.306 0.000 2.043 623 L HA -0.292 4.046 4.340 -0.004 0.000 0.212 623 L C 2.601 179.650 176.870 0.297 0.000 1.075 623 L CA 1.917 56.929 54.840 0.286 0.000 0.752 623 L CB -1.046 41.079 42.059 0.111 0.000 0.891 623 L HN 0.383 nan 8.230 nan 0.000 0.432 624 c N -0.513 118.292 118.600 0.341 0.000 2.425 624 c HA -0.117 4.451 4.570 -0.004 0.000 0.277 624 c C 3.111 177.274 174.090 0.121 0.000 1.280 624 c CA 1.198 57.696 56.329 0.281 0.000 1.744 624 c CB -1.170 41.442 42.510 0.170 0.000 1.989 624 c HN 0.829 nan 8.230 nan 0.000 0.491 625 S N -0.258 115.501 115.700 0.098 0.000 2.607 625 S HA 0.009 4.477 4.470 -0.004 0.000 0.224 625 S C 1.299 175.904 174.600 0.008 0.000 0.969 625 S CA 0.636 58.868 58.200 0.054 0.000 0.927 625 S CB -0.411 62.836 63.200 0.079 0.000 0.772 625 S HN 0.419 nan 8.310 nan 0.000 0.533 626 L N 1.549 122.733 121.223 -0.065 0.000 2.395 626 L HA 0.232 4.570 4.340 -0.004 0.000 0.218 626 L C 0.320 176.939 176.870 -0.419 0.000 1.130 626 L CA 0.393 55.047 54.840 -0.310 0.000 0.826 626 L CB -1.500 40.152 42.059 -0.678 0.000 0.941 626 L HN 0.258 nan 8.230 nan 0.000 0.451 627 N N -0.499 118.080 118.700 -0.203 0.000 2.727 627 N HA -0.236 4.502 4.740 -0.004 0.000 0.251 627 N C -0.354 175.146 175.510 -0.016 0.000 1.040 627 N CA 0.681 53.693 53.050 -0.064 0.000 0.712 627 N CB -1.749 36.725 38.487 -0.022 0.000 0.912 627 N HN 0.214 nan 8.380 nan 0.000 0.545 628 F N -0.132 119.933 119.950 0.190 0.000 2.370 628 F HA 0.268 4.792 4.527 -0.004 0.000 0.319 628 F C 1.955 177.792 175.800 0.062 0.000 1.129 628 F CA -0.724 57.352 58.000 0.127 0.000 1.109 628 F CB 0.541 39.631 39.000 0.150 0.000 1.262 628 F HN 0.042 nan 8.300 nan 0.000 0.534 629 T N -1.848 112.815 114.554 0.181 0.000 2.855 629 T HA -0.001 4.347 4.350 -0.004 0.000 0.322 629 T C 0.886 175.570 174.700 -0.028 0.000 1.088 629 T CA -0.408 61.715 62.100 0.038 0.000 1.104 629 T CB 0.728 69.570 68.868 -0.043 0.000 0.996 629 T HN 0.795 nan 8.240 nan 0.000 0.549 630 E N 0.345 120.431 120.200 -0.189 0.000 2.338 630 E HA -0.148 4.200 4.350 -0.004 0.000 0.197 630 E C 1.749 178.214 176.600 -0.225 0.000 1.007 630 E CA 0.957 57.046 56.400 -0.519 0.000 0.849 630 E CB -0.087 29.191 29.700 -0.703 0.000 0.774 630 E HN 0.907 nan 8.360 nan 0.000 0.506 631 E N 1.477 121.593 120.200 -0.139 0.000 2.051 631 E HA -0.176 4.171 4.350 -0.004 0.000 0.189 631 E C 2.164 178.690 176.600 -0.123 0.000 0.979 631 E CA 0.827 57.160 56.400 -0.112 0.000 0.803 631 E CB 0.115 29.747 29.700 -0.112 0.000 0.761 631 E HN 0.286 nan 8.360 nan 0.000 0.451 632 Q N -0.170 119.515 119.800 -0.191 0.000 2.061 632 Q HA -0.210 4.128 4.340 -0.004 0.000 0.204 632 Q C 2.044 177.978 176.000 -0.111 0.000 0.984 632 Q CA 1.868 57.486 55.803 -0.308 0.000 0.846 632 Q CB -0.337 28.023 28.738 -0.631 0.000 0.902 632 Q HN 0.336 nan 8.270 nan 0.000 0.421 633 F N 1.627 121.519 119.950 -0.097 0.000 2.120 633 F HA -0.264 4.261 4.527 -0.004 0.000 0.300 633 F C 2.018 177.748 175.800 -0.117 0.000 1.095 633 F CA 1.362 59.349 58.000 -0.022 0.000 1.249 633 F CB 0.129 39.108 39.000 -0.034 0.000 0.995 633 F HN -0.135 nan 8.300 nan 0.000 0.480 634 K N 0.047 120.502 120.400 0.091 0.000 2.097 634 K HA -0.097 4.221 4.320 -0.004 0.000 0.205 634 K C 2.045 178.569 176.600 -0.127 0.000 1.050 634 K CA 1.633 57.921 56.287 0.002 0.000 0.938 634 K CB -0.982 31.528 32.500 0.017 0.000 0.718 634 K HN 0.300 nan 8.250 nan 0.000 0.442 635 T N 1.958 116.435 114.554 -0.129 0.000 2.665 635 T HA -0.109 4.239 4.350 -0.004 0.000 0.268 635 T C 2.016 176.604 174.700 -0.186 0.000 1.035 635 T CA 1.370 63.394 62.100 -0.128 0.000 1.151 635 T CB -0.129 68.683 68.868 -0.092 0.000 0.862 635 T HN 0.161 nan 8.240 nan 0.000 0.438 636 I N 0.792 121.192 120.570 -0.283 0.000 2.333 636 I HA 0.015 4.183 4.170 -0.004 0.000 0.246 636 I C 2.540 178.278 176.117 -0.631 0.000 1.106 636 I CA 0.867 61.924 61.300 -0.405 0.000 1.411 636 I CB -0.288 37.445 38.000 -0.446 0.000 1.082 636 I HN 0.144 nan 8.210 nan 0.000 0.420 637 A N 1.344 123.720 122.820 -0.740 0.000 2.307 637 A HA 0.030 4.347 4.320 -0.004 0.000 0.218 637 A C 2.067 179.463 177.584 -0.313 0.000 1.228 637 A CA -0.257 51.310 52.037 -0.784 0.000 0.857 637 A CB -0.458 17.980 19.000 -0.936 0.000 0.897 637 A HN 0.321 nan 8.150 nan 0.000 0.495 638 R N 1.065 121.424 120.500 -0.234 0.000 2.271 638 R HA -0.263 4.075 4.340 -0.004 0.000 0.235 638 R C 1.313 177.581 176.300 -0.054 0.000 1.112 638 R CA 2.436 58.462 56.100 -0.123 0.000 0.886 638 R CB -1.595 28.649 30.300 -0.093 0.000 0.934 638 R HN 0.808 nan 8.270 nan 0.000 0.420 639 S N -0.708 114.972 115.700 -0.033 0.000 2.754 639 S HA 0.213 4.681 4.470 -0.004 0.000 0.247 639 S C 0.904 175.516 174.600 0.019 0.000 1.031 639 S CA -0.093 58.108 58.200 0.001 0.000 1.014 639 S CB 0.667 63.864 63.200 -0.005 0.000 0.918 639 S HN 0.491 nan 8.310 nan 0.000 0.519 640 S N 0.361 116.079 115.700 0.029 0.000 2.517 640 S HA 0.724 5.192 4.470 -0.004 0.000 0.214 640 S C 0.602 175.259 174.600 0.096 0.000 0.991 640 S CA 0.129 58.365 58.200 0.061 0.000 0.906 640 S CB 0.272 63.524 63.200 0.087 0.000 0.789 640 S HN 1.034 nan 8.310 nan 0.000 0.513 641 A N 1.283 124.170 122.820 0.112 0.000 2.610 641 A HA 0.756 5.074 4.320 -0.004 0.000 0.291 641 A C -0.625 177.092 177.584 0.221 0.000 1.086 641 A CA -0.486 51.654 52.037 0.171 0.000 0.677 641 A CB 1.011 20.155 19.000 0.241 0.000 1.278 641 A HN 0.593 nan 8.150 nan 0.000 0.414 642 S N -0.026 115.802 115.700 0.213 0.000 2.607 642 S HA 0.709 5.177 4.470 -0.004 0.000 0.303 642 S C -0.153 174.531 174.600 0.140 0.000 1.086 642 S CA -0.489 57.825 58.200 0.189 0.000 0.995 642 S CB 1.071 64.328 63.200 0.096 0.000 1.084 642 S HN 0.974 nan 8.310 nan 0.000 0.507 646 S N -0.732 114.917 115.700 -0.085 0.000 2.556 646 S HA 0.207 4.675 4.470 -0.004 0.000 0.216 646 S C 0.326 174.899 174.600 -0.046 0.000 0.970 646 S CA 0.090 58.244 58.200 -0.077 0.000 0.912 646 S CB -0.147 63.017 63.200 -0.060 0.000 0.790 646 S HN 0.648 nan 8.310 nan 0.000 0.504 647 N N 3.154 121.838 118.700 -0.027 0.000 2.696 647 N HA 0.296 5.034 4.740 -0.004 0.000 0.308 647 N C -3.077 172.436 175.510 0.005 0.000 1.915 647 N CA -1.067 51.978 53.050 -0.009 0.000 0.906 647 N CB 1.017 39.503 38.487 -0.001 0.000 1.284 647 N HN 0.338 nan 8.380 nan 0.000 0.488 648 P HA -0.000 nan 4.420 nan 0.000 0.265 648 P C -0.182 177.136 177.300 0.029 0.000 1.187 648 P CA 0.444 63.556 63.100 0.021 0.000 0.766 648 P CB 0.922 32.626 31.700 0.006 0.000 0.820 649 S N 1.083 116.811 115.700 0.047 0.000 2.550 649 S HA 0.482 4.950 4.470 -0.004 0.000 0.274 649 S C 0.401 175.039 174.600 0.065 0.000 1.110 649 S CA -0.095 58.132 58.200 0.045 0.000 1.013 649 S CB 0.390 63.607 63.200 0.028 0.000 1.152 649 S HN 0.437 nan 8.310 nan 0.000 0.450 650 A N 2.975 125.845 122.820 0.082 0.000 2.147 650 A HA 0.250 4.567 4.320 -0.004 0.000 0.211 650 A C 0.881 178.536 177.584 0.118 0.000 1.160 650 A CA 0.370 52.481 52.037 0.124 0.000 0.781 650 A CB -0.159 18.932 19.000 0.152 0.000 0.842 650 A HN 0.689 nan 8.150 nan 0.000 0.475 651 D N 1.541 121.998 120.400 0.094 0.000 2.767 651 D HA 0.084 4.722 4.640 -0.004 0.000 0.231 651 D C -0.118 176.214 176.300 0.054 0.000 1.105 651 D CA -0.054 54.008 54.000 0.104 0.000 1.024 651 D CB -0.486 40.377 40.800 0.106 0.000 1.123 651 D HN 0.201 nan 8.370 nan 0.000 0.470 652 L N 2.236 123.476 121.223 0.029 0.000 2.499 652 L HA 0.055 4.393 4.340 -0.004 0.000 0.273 652 L C 0.389 177.257 176.870 -0.002 0.000 1.195 652 L CA 0.056 54.878 54.840 -0.031 0.000 0.882 652 L CB 0.357 42.376 42.059 -0.068 0.000 1.133 652 L HN 0.142 nan 8.230 nan 0.000 0.483 653 N N 4.702 123.383 118.700 -0.031 0.000 2.416 653 N HA -0.030 4.708 4.740 -0.004 0.000 0.291 653 N C -1.262 174.244 175.510 -0.007 0.000 1.257 653 N CA 0.350 53.393 53.050 -0.011 0.000 1.043 653 N CB -0.461 38.014 38.487 -0.019 0.000 1.441 653 N HN 0.400 nan 8.380 nan 0.000 0.490 654 Y N 3.360 123.507 120.300 -0.255 0.000 2.409 654 Y HA 0.421 4.968 4.550 -0.004 0.000 0.339 654 Y C -1.658 173.844 175.900 -0.664 0.000 1.033 654 Y CA -2.201 55.691 58.100 -0.347 0.000 1.094 654 Y CB 1.999 40.274 38.460 -0.308 0.000 1.210 654 Y HN 0.430 nan 8.280 nan 0.000 0.456 655 P HA 0.026 nan 4.420 nan 0.000 0.263 655 P C -0.801 176.129 177.300 -0.616 0.000 1.386 655 P CA 0.638 63.169 63.100 -0.948 0.000 0.797 655 P CB -0.034 31.309 31.700 -0.594 0.000 1.381 656 S N -0.975 114.392 115.700 -0.556 0.000 2.625 656 S HA 0.722 5.190 4.470 -0.004 0.000 0.271 656 S C -1.417 172.749 174.600 -0.724 0.000 1.161 656 S CA -0.752 57.210 58.200 -0.397 0.000 0.820 656 S CB 1.060 64.219 63.200 -0.068 0.000 1.137 656 S HN -0.134 nan 8.310 nan 0.000 0.470 657 F N 0.487 120.321 119.950 -0.194 0.000 2.556 657 F HA 0.713 5.238 4.527 -0.003 0.000 0.314 657 F C -0.357 175.239 175.800 -0.341 0.000 1.106 657 F CA -0.777 56.975 58.000 -0.412 0.000 0.911 657 F CB 1.931 40.627 39.000 -0.506 0.000 1.190 657 F HN 0.747 nan 8.300 nan 0.000 0.448 658 I N 2.264 122.696 120.570 -0.230 0.000 2.582 658 I HA 0.836 5.004 4.170 -0.004 0.000 0.292 658 I C -1.355 174.740 176.117 -0.038 0.000 1.066 658 I CA -0.616 60.610 61.300 -0.122 0.000 1.053 658 I CB 1.547 39.485 38.000 -0.104 0.000 1.241 658 I HN 0.712 nan 8.210 nan 0.000 0.421 659 A N 8.359 131.151 122.820 -0.048 0.000 2.310 659 A HA 0.733 5.051 4.320 -0.004 0.000 0.304 659 A C -1.249 176.316 177.584 -0.032 0.000 1.231 659 A CA -0.473 51.536 52.037 -0.046 0.000 0.799 659 A CB 0.631 19.331 19.000 -0.500 0.000 1.162 659 A HN 0.664 nan 8.150 nan 0.000 0.486 660 L N 2.376 123.699 121.223 0.168 0.000 2.360 660 L HA 0.700 5.038 4.340 -0.004 0.000 0.271 660 L C -0.571 176.520 176.870 0.368 0.000 1.057 660 L CA -0.827 54.096 54.840 0.139 0.000 0.803 660 L CB 1.308 43.380 42.059 0.022 0.000 1.207 660 L HN 0.751 nan 8.230 nan 0.000 0.445 661 Y N -0.204 120.234 120.300 0.229 0.000 2.361 661 Y HA 0.547 5.095 4.550 -0.003 0.000 0.328 661 Y C -0.200 175.811 175.900 0.185 0.000 1.044 661 Y CA -1.140 57.100 58.100 0.234 0.000 1.085 661 Y CB 1.162 39.799 38.460 0.296 0.000 1.194 661 Y HN 0.521 nan 8.280 nan 0.000 0.438 662 S N 3.879 119.732 115.700 0.256 0.000 2.566 662 S HA 0.139 4.607 4.470 -0.004 0.000 0.280 662 S C 0.758 175.566 174.600 0.347 0.000 1.343 662 S CA 0.067 58.377 58.200 0.183 0.000 1.036 662 S CB 0.222 63.486 63.200 0.107 0.000 0.866 662 S HN 0.992 nan 8.310 nan 0.000 0.526 663 I N 0.600 121.313 120.570 0.239 0.000 3.936 663 I HA 0.427 4.595 4.170 -0.004 0.000 0.330 663 I C -0.219 175.924 176.117 0.043 0.000 1.509 663 I CA -0.074 61.419 61.300 0.322 0.000 1.126 663 I CB -0.843 37.372 38.000 0.359 0.000 1.115 663 I HN 0.585 nan 8.210 nan 0.000 0.424 664 E N 2.703 122.893 120.200 -0.016 0.000 2.028 664 E HA 0.528 4.876 4.350 -0.004 0.000 0.275 664 E C 0.736 177.256 176.600 -0.133 0.000 1.171 664 E CA 0.209 56.576 56.400 -0.055 0.000 1.186 664 E CB 0.061 29.749 29.700 -0.020 0.000 1.256 664 E HN 0.688 nan 8.360 nan 0.000 0.474 665 G N 2.274 110.936 108.800 -0.231 0.000 2.358 665 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.198 665 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.198 665 G C -0.719 173.885 174.900 -0.493 0.000 1.220 665 G CA -1.033 43.908 45.100 -0.264 0.000 1.187 665 G HN 0.356 nan 8.290 nan 0.000 0.544 666 N N 0.566 119.058 118.700 -0.347 0.000 2.518 666 N HA 0.489 5.227 4.740 -0.004 0.000 0.266 666 N C -0.613 174.660 175.510 -0.396 0.000 1.196 666 N CA 0.393 53.244 53.050 -0.333 0.000 0.947 666 N CB 0.331 38.734 38.487 -0.139 0.000 1.098 666 N HN 0.310 nan 8.380 nan 0.000 0.450 667 F N 0.156 120.101 119.950 -0.008 0.000 2.410 667 F HA 0.263 4.788 4.527 -0.003 0.000 0.349 667 F C 1.234 177.002 175.800 -0.053 0.000 1.117 667 F CA -0.382 57.600 58.000 -0.030 0.000 1.104 667 F CB 1.504 40.473 39.000 -0.052 0.000 1.122 667 F HN 0.116 nan 8.300 nan 0.000 0.483 668 T N 5.007 119.621 114.554 0.101 0.000 2.893 668 T HA 0.282 4.630 4.350 -0.004 0.000 0.293 668 T C -0.915 173.759 174.700 -0.044 0.000 1.027 668 T CA -0.737 61.372 62.100 0.015 0.000 0.988 668 T CB 0.991 69.853 68.868 -0.010 0.000 1.043 668 T HN 0.499 nan 8.240 nan 0.000 0.461 669 L N 5.980 127.166 121.223 -0.063 0.000 2.747 669 L HA 0.134 4.472 4.340 -0.004 0.000 0.286 669 L C -1.094 175.673 176.870 -0.171 0.000 1.216 669 L CA 1.218 55.989 54.840 -0.115 0.000 0.930 669 L CB -0.945 41.069 42.059 -0.075 0.000 1.216 669 L HN 0.641 nan 8.230 nan 0.000 0.486 670 L N 4.992 126.014 121.223 -0.335 0.000 2.303 670 L HA 0.600 4.938 4.340 -0.004 0.000 0.266 670 L C -0.178 176.454 176.870 -0.396 0.000 1.011 670 L CA -0.672 53.921 54.840 -0.411 0.000 0.818 670 L CB 2.143 43.827 42.059 -0.625 0.000 1.326 670 L HN 0.661 nan 8.230 nan 0.000 0.435 671 E N 1.415 121.498 120.200 -0.195 0.000 2.340 671 E HA 0.506 4.854 4.350 -0.004 0.000 0.273 671 E C -1.637 174.985 176.600 0.038 0.000 0.891 671 E CA -0.617 55.764 56.400 -0.032 0.000 0.757 671 E CB 2.680 32.362 29.700 -0.029 0.000 1.231 671 E HN 0.468 nan 8.360 nan 0.000 0.439 672 Q N 2.145 121.989 119.800 0.074 0.000 2.379 672 Q HA 0.456 4.794 4.340 -0.004 0.000 0.278 672 Q C -1.895 173.880 176.000 -0.374 0.000 1.068 672 Q CA -0.673 55.048 55.803 -0.138 0.000 0.816 672 Q CB 1.949 30.653 28.738 -0.056 0.000 1.387 672 Q HN 0.406 nan 8.270 nan 0.000 0.413 673 K N 2.637 122.699 120.400 -0.564 0.000 2.426 673 K HA 0.521 4.839 4.320 -0.004 0.000 0.254 673 K C -1.403 174.858 176.600 -0.566 0.000 0.936 673 K CA -0.503 55.525 56.287 -0.431 0.000 0.801 673 K CB 1.294 33.699 32.500 -0.158 0.000 1.139 673 K HN 0.452 nan 8.250 nan 0.000 0.424 674 F N 1.708 121.746 119.950 0.146 0.000 2.482 674 F HA 0.418 4.943 4.527 -0.004 0.000 0.331 674 F C 0.228 176.117 175.800 0.148 0.000 1.115 674 F CA -0.918 57.198 58.000 0.194 0.000 0.955 674 F CB 1.615 40.848 39.000 0.389 0.000 1.136 674 F HN 0.186 nan 8.300 nan 0.000 0.452 675 K N 3.531 124.076 120.400 0.242 0.000 2.235 675 K HA 0.581 4.899 4.320 -0.004 0.000 0.266 675 K C -0.696 175.908 176.600 0.007 0.000 0.980 675 K CA -0.714 55.621 56.287 0.080 0.000 0.849 675 K CB 0.730 33.257 32.500 0.044 0.000 1.098 675 K HN 0.544 nan 8.250 nan 0.000 0.445 676 R N 1.981 122.348 120.500 -0.222 0.000 2.750 676 R HA 0.416 4.754 4.340 -0.004 0.000 0.281 676 R C -1.026 175.084 176.300 -0.318 0.000 0.972 676 R CA -0.774 55.171 56.100 -0.258 0.000 0.912 676 R CB 2.190 32.316 30.300 -0.290 0.000 1.187 676 R HN 0.638 nan 8.270 nan 0.000 0.464 677 T N 0.836 115.297 114.554 -0.156 0.000 2.829 677 T HA 0.428 4.776 4.350 -0.004 0.000 0.280 677 T C -0.908 173.638 174.700 -0.257 0.000 0.999 677 T CA -0.545 61.453 62.100 -0.169 0.000 0.983 677 T CB 1.985 70.787 68.868 -0.110 0.000 0.968 677 T HN 0.194 nan 8.240 nan 0.000 0.446 678 V N 3.544 123.274 119.914 -0.307 0.000 2.483 678 V HA 0.683 4.800 4.120 -0.004 0.000 0.297 678 V C -0.037 175.881 176.094 -0.292 0.000 1.027 678 V CA -0.430 61.568 62.300 -0.503 0.000 0.855 678 V CB 1.891 33.271 31.823 -0.739 0.000 0.995 678 V HN 1.022 nan 8.190 nan 0.000 0.424 679 T N 4.028 118.377 114.554 -0.341 0.000 2.875 679 T HA 0.394 4.742 4.350 -0.004 0.000 0.284 679 T C -0.145 174.297 174.700 -0.429 0.000 0.995 679 T CA -0.518 61.423 62.100 -0.265 0.000 1.060 679 T CB 0.953 69.687 68.868 -0.223 0.000 0.967 679 T HN 0.805 nan 8.240 nan 0.000 0.476 680 N N 3.375 121.801 118.700 -0.455 0.000 2.406 680 N HA 0.223 4.961 4.740 -0.004 0.000 0.251 680 N C 0.758 176.064 175.510 -0.340 0.000 1.069 680 N CA -0.426 52.258 53.050 -0.609 0.000 0.947 680 N CB 0.936 38.936 38.487 -0.813 0.000 1.111 680 N HN 0.540 nan 8.380 nan 0.000 0.497 681 V N 1.316 121.037 119.914 -0.322 0.000 3.621 681 V HA 0.513 4.631 4.120 -0.004 0.000 0.285 681 V C 1.157 177.201 176.094 -0.084 0.000 1.346 681 V CA 0.006 62.207 62.300 -0.165 0.000 1.104 681 V CB -0.609 31.113 31.823 -0.168 0.000 0.913 681 V HN 0.478 nan 8.190 nan 0.000 0.432 686 A N 0.648 123.557 122.820 0.148 0.000 2.567 686 A HA 0.995 5.313 4.320 -0.004 0.000 0.291 686 A C -0.461 177.238 177.584 0.193 0.000 1.048 686 A CA 0.217 52.301 52.037 0.078 0.000 0.661 686 A CB 0.649 19.633 19.000 -0.027 0.000 1.288 686 A HN 2.577 nan 8.150 nan 0.000 0.424 687 T N -0.968 113.598 114.554 0.020 0.000 2.893 687 T HA 0.772 5.120 4.350 -0.004 0.000 0.293 687 T C -1.448 173.244 174.700 -0.015 0.000 1.027 687 T CA -0.388 61.799 62.100 0.145 0.000 0.988 687 T CB 1.030 69.954 68.868 0.094 0.000 1.043 687 T HN 0.773 nan 8.240 nan 0.000 0.461 688 Y N 1.021 121.500 120.300 0.299 0.000 2.446 688 Y HA 0.633 5.181 4.550 -0.004 0.000 0.345 688 Y C 0.351 176.456 175.900 0.342 0.000 0.984 688 Y CA -1.060 57.259 58.100 0.365 0.000 1.058 688 Y CB 2.267 41.072 38.460 0.575 0.000 1.220 688 Y HN 0.590 nan 8.280 nan 0.000 0.455 689 K N 1.753 122.322 120.400 0.281 0.000 2.206 689 K HA 0.764 5.082 4.320 -0.004 0.000 0.264 689 K C -0.702 175.744 176.600 -0.256 0.000 0.967 689 K CA -0.816 55.499 56.287 0.047 0.000 0.844 689 K CB 1.637 34.140 32.500 0.005 0.000 1.099 689 K HN 0.746 nan 8.250 nan 0.000 0.441 690 A N 3.259 125.727 122.820 -0.587 0.000 2.409 690 A HA 0.162 4.480 4.320 -0.004 0.000 0.267 690 A C -0.395 176.884 177.584 -0.508 0.000 1.127 690 A CA -0.112 51.308 52.037 -1.028 0.000 0.795 690 A CB 0.171 18.349 19.000 -1.369 0.000 1.061 690 A HN 0.698 nan 8.150 nan 0.000 0.502 691 K N 2.658 122.816 120.400 -0.404 0.000 2.185 691 K HA 0.574 4.892 4.320 -0.004 0.000 0.269 691 K C -1.535 174.930 176.600 -0.225 0.000 0.987 691 K CA -0.600 55.547 56.287 -0.233 0.000 0.865 691 K CB 0.634 33.053 32.500 -0.135 0.000 1.090 691 K HN 0.487 nan 8.250 nan 0.000 0.450 692 L N 3.654 124.775 121.223 -0.170 0.000 2.329 692 L HA 0.463 4.800 4.340 -0.004 0.000 0.279 692 L C -0.507 176.311 176.870 -0.088 0.000 1.014 692 L CA -0.248 54.507 54.840 -0.141 0.000 0.814 692 L CB 1.548 43.525 42.059 -0.136 0.000 1.257 692 L HN 0.581 nan 8.230 nan 0.000 0.424 693 K N 2.474 122.832 120.400 -0.070 0.000 2.604 693 K HA 0.748 5.066 4.320 -0.004 0.000 0.247 693 K C -1.040 175.537 176.600 -0.039 0.000 0.956 693 K CA -0.484 55.776 56.287 -0.045 0.000 0.896 693 K CB 1.397 33.878 32.500 -0.032 0.000 1.131 693 K HN 0.742 nan 8.250 nan 0.000 0.440 694 A N 5.274 128.074 122.820 -0.033 0.000 2.401 694 A HA 0.408 4.726 4.320 -0.004 0.000 0.259 694 A C -2.322 175.253 177.584 -0.015 0.000 1.103 694 A CA -1.278 50.745 52.037 -0.023 0.000 0.789 694 A CB -0.087 18.905 19.000 -0.013 0.000 1.035 694 A HN 0.520 nan 8.150 nan 0.000 0.491 695 P HA -0.000 nan 4.420 nan 0.000 0.266 695 P C 0.072 177.371 177.300 -0.003 0.000 1.186 695 P CA 0.052 63.147 63.100 -0.009 0.000 0.767 695 P CB 0.381 32.072 31.700 -0.015 0.000 0.820 696 K N 2.463 122.860 120.400 -0.005 0.000 2.542 696 K HA -0.115 4.203 4.320 -0.004 0.000 0.276 696 K C 0.373 176.971 176.600 -0.004 0.000 0.963 696 K CA 0.322 56.605 56.287 -0.007 0.000 0.975 696 K CB -0.252 32.242 32.500 -0.010 0.000 0.901 696 K HN 0.411 nan 8.250 nan 0.000 0.506 697 N N 1.081 119.776 118.700 -0.008 0.000 2.707 697 N HA -0.220 4.518 4.740 -0.004 0.000 0.253 697 N C -1.442 174.077 175.510 0.015 0.000 0.998 697 N CA 1.527 54.572 53.050 -0.009 0.000 0.751 697 N CB -1.130 37.337 38.487 -0.032 0.000 0.920 697 N HN 0.664 nan 8.380 nan 0.000 0.539 698 S N -3.302 112.414 115.700 0.027 0.000 2.595 698 S HA 0.693 5.161 4.470 -0.004 0.000 0.270 698 S C -0.450 174.177 174.600 0.044 0.000 1.145 698 S CA -0.252 57.985 58.200 0.063 0.000 0.825 698 S CB 2.254 65.517 63.200 0.104 0.000 1.107 698 S HN 0.426 nan 8.310 nan 0.000 0.461 699 T N -0.419 114.171 114.554 0.059 0.000 2.893 699 T HA 0.803 5.151 4.350 -0.004 0.000 0.291 699 T C -0.224 174.504 174.700 0.046 0.000 1.028 699 T CA -0.694 61.428 62.100 0.036 0.000 0.995 699 T CB 1.090 69.974 68.868 0.026 0.000 1.051 699 T HN 1.650 nan 8.240 nan 0.000 0.470 700 I N -0.498 120.083 120.570 0.019 0.000 2.865 700 I HA 0.887 5.055 4.170 -0.004 0.000 0.302 700 I C -1.123 174.992 176.117 -0.003 0.000 1.140 700 I CA -1.053 60.256 61.300 0.015 0.000 1.021 700 I CB 2.569 40.560 38.000 -0.015 0.000 1.233 700 I HN 0.958 nan 8.210 nan 0.000 0.427 701 S N 3.549 119.253 115.700 0.007 0.000 2.533 701 S HA 0.740 5.208 4.470 -0.004 0.000 0.271 701 S C -1.222 173.393 174.600 0.025 0.000 1.143 701 S CA -0.681 57.520 58.200 0.002 0.000 0.891 701 S CB 1.722 64.930 63.200 0.014 0.000 1.105 701 S HN 0.884 nan 8.310 nan 0.000 0.468 702 V N 0.771 120.692 119.914 0.011 0.000 3.103 702 V HA 0.982 5.100 4.120 -0.004 0.000 0.318 702 V C -0.830 175.327 176.094 0.105 0.000 1.114 702 V CA -0.149 62.198 62.300 0.079 0.000 1.020 702 V CB 2.145 33.962 31.823 -0.010 0.000 1.085 702 V HN 1.413 nan 8.190 nan 0.000 0.446 703 S N 4.003 119.823 115.700 0.199 0.000 2.582 703 S HA 0.543 5.011 4.470 -0.004 0.000 0.287 703 S C -3.124 171.623 174.600 0.245 0.000 1.146 703 S CA -0.764 57.540 58.200 0.172 0.000 0.941 703 S CB 2.100 65.372 63.200 0.120 0.000 1.115 703 S HN 0.745 nan 8.310 nan 0.000 0.458 704 P HA 0.229 nan 4.420 nan 0.000 0.273 704 P C -0.144 177.260 177.300 0.173 0.000 1.250 704 P CA -0.081 63.111 63.100 0.154 0.000 0.793 704 P CB 0.425 32.202 31.700 0.127 0.000 1.011 705 Q N -0.407 119.453 119.800 0.101 0.000 2.360 705 Q HA 0.273 4.611 4.340 -0.004 0.000 0.202 705 Q C 0.208 176.259 176.000 0.085 0.000 0.915 705 Q CA 0.436 56.263 55.803 0.040 0.000 0.943 705 Q CB -0.009 28.723 28.738 -0.009 0.000 1.064 705 Q HN 0.433 nan 8.270 nan 0.000 0.511 706 I N 0.552 121.228 120.570 0.176 0.000 2.752 706 I HA 0.326 4.493 4.170 -0.004 0.000 0.295 706 I C -1.286 174.971 176.117 0.234 0.000 1.219 706 I CA -0.820 60.611 61.300 0.217 0.000 1.030 706 I CB 2.335 40.405 38.000 0.116 0.000 1.259 706 I HN -0.099 nan 8.210 nan 0.000 0.423 707 L N 5.953 127.351 121.223 0.292 0.000 2.372 707 L HA 0.581 4.919 4.340 -0.004 0.000 0.274 707 L C -0.788 176.093 176.870 0.020 0.000 0.988 707 L CA -0.888 54.000 54.840 0.079 0.000 0.833 707 L CB 1.904 44.002 42.059 0.066 0.000 1.236 707 L HN 0.228 nan 8.230 nan 0.000 0.410 708 V N 2.752 122.550 119.914 -0.193 0.000 2.472 708 V HA 0.467 4.585 4.120 -0.004 0.000 0.290 708 V C -0.572 175.300 176.094 -0.370 0.000 1.037 708 V CA -0.349 61.880 62.300 -0.119 0.000 0.908 708 V CB 1.593 33.381 31.823 -0.057 0.000 0.985 708 V HN 0.374 nan 8.190 nan 0.000 0.454 709 F N 2.699 122.686 119.950 0.061 0.000 2.507 709 F HA 0.485 5.010 4.527 -0.004 0.000 0.328 709 F C 1.073 176.890 175.800 0.028 0.000 1.136 709 F CA -0.696 57.329 58.000 0.041 0.000 0.930 709 F CB 2.078 41.115 39.000 0.062 0.000 1.166 709 F HN 0.377 nan 8.300 nan 0.000 0.436 710 K N 1.469 121.962 120.400 0.154 0.000 2.062 710 K HA -0.034 4.284 4.320 -0.004 0.000 0.205 710 K C -0.042 176.621 176.600 0.106 0.000 1.051 710 K CA 1.185 57.532 56.287 0.099 0.000 0.941 710 K CB 0.050 32.584 32.500 0.056 0.000 0.719 710 K HN 0.791 nan 8.250 nan 0.000 0.440 714 E N 2.305 122.543 120.200 0.063 0.000 2.442 714 E HA 0.006 4.354 4.350 -0.004 0.000 0.262 714 E C -0.581 176.121 176.600 0.169 0.000 1.004 714 E CA 0.581 57.058 56.400 0.129 0.000 0.928 714 E CB 0.608 30.440 29.700 0.221 0.000 0.937 714 E HN 0.002 nan 8.360 nan 0.000 0.446 715 K N 3.076 123.537 120.400 0.102 0.000 2.203 715 K HA 0.319 4.637 4.320 -0.004 0.000 0.251 715 K C -0.775 175.850 176.600 0.041 0.000 0.944 715 K CA -0.804 55.530 56.287 0.079 0.000 0.829 715 K CB 1.818 34.312 32.500 -0.011 0.000 1.125 715 K HN 0.358 nan 8.250 nan 0.000 0.430 716 Q N 0.584 120.401 119.800 0.027 0.000 2.315 716 Q HA 0.350 4.688 4.340 -0.004 0.000 0.273 716 Q C -1.530 174.430 176.000 -0.067 0.000 1.053 716 Q CA -0.297 55.445 55.803 -0.102 0.000 0.817 716 Q CB 2.379 30.902 28.738 -0.358 0.000 1.326 716 Q HN 0.612 nan 8.270 nan 0.000 0.423 717 S N 1.800 117.469 115.700 -0.050 0.000 2.664 717 S HA 0.877 5.345 4.470 -0.004 0.000 0.304 717 S C -1.444 173.206 174.600 0.082 0.000 1.099 717 S CA -0.514 57.660 58.200 -0.044 0.000 1.003 717 S CB 0.837 64.006 63.200 -0.051 0.000 1.092 717 S HN 0.576 nan 8.310 nan 0.000 0.525 718 Y N -1.924 118.392 120.300 0.026 0.000 2.725 718 Y HA 0.738 5.286 4.550 -0.003 0.000 0.333 718 Y C -1.290 174.712 175.900 0.169 0.000 1.242 718 Y CA -1.035 57.130 58.100 0.108 0.000 1.059 718 Y CB 0.874 39.437 38.460 0.172 0.000 1.306 718 Y HN 0.441 nan 8.280 nan 0.000 0.454 719 T N 3.050 117.871 114.554 0.445 0.000 2.879 719 T HA 0.503 4.851 4.350 -0.004 0.000 0.290 719 T C -1.631 173.315 174.700 0.411 0.000 0.993 719 T CA -0.459 61.826 62.100 0.310 0.000 0.975 719 T CB 1.446 70.417 68.868 0.171 0.000 0.981 719 T HN 0.785 nan 8.240 nan 0.000 0.439 720 L N 3.214 124.677 121.223 0.400 0.000 2.322 720 L HA 0.831 5.169 4.340 -0.004 0.000 0.279 720 L C -0.018 176.976 176.870 0.207 0.000 1.036 720 L CA 0.116 55.123 54.840 0.279 0.000 0.807 720 L CB 1.752 43.883 42.059 0.121 0.000 1.226 720 L HN 0.688 nan 8.230 nan 0.000 0.433 721 T N 5.078 119.707 114.554 0.126 0.000 2.879 721 T HA 0.712 5.060 4.350 -0.004 0.000 0.290 721 T C -0.912 173.847 174.700 0.098 0.000 0.993 721 T CA -0.445 61.702 62.100 0.077 0.000 0.975 721 T CB 0.484 69.378 68.868 0.043 0.000 0.981 721 T HN 0.383 nan 8.240 nan 0.000 0.439 722 I N 4.056 124.712 120.570 0.144 0.000 2.474 722 I HA 0.597 4.765 4.170 -0.004 0.000 0.294 722 I C 0.240 176.516 176.117 0.265 0.000 1.005 722 I CA -0.801 60.618 61.300 0.198 0.000 1.113 722 I CB 1.911 40.048 38.000 0.229 0.000 1.289 722 I HN 0.528 nan 8.210 nan 0.000 0.436 723 R N 5.615 126.249 120.500 0.224 0.000 2.360 723 R HA 0.673 5.011 4.340 -0.004 0.000 0.318 723 R C -1.468 174.969 176.300 0.228 0.000 0.950 723 R CA -0.795 55.406 56.100 0.169 0.000 0.837 723 R CB 1.489 31.824 30.300 0.059 0.000 1.165 723 R HN 0.711 nan 8.270 nan 0.000 0.458 724 Y N 0.261 120.565 120.300 0.008 0.000 2.689 724 Y HA 0.746 5.293 4.550 -0.004 0.000 0.333 724 Y C -1.168 174.701 175.900 -0.051 0.000 1.190 724 Y CA -1.684 56.406 58.100 -0.018 0.000 1.063 724 Y CB 1.567 40.032 38.460 0.007 0.000 1.294 724 Y HN 0.508 nan 8.280 nan 0.000 0.466 725 I N 1.067 121.598 120.570 -0.065 0.000 2.692 725 I HA 0.773 4.941 4.170 -0.004 0.000 0.293 725 I C -0.228 175.648 176.117 -0.403 0.000 1.200 725 I CA -0.746 60.426 61.300 -0.214 0.000 1.036 725 I CB 2.073 39.989 38.000 -0.139 0.000 1.258 725 I HN 1.078 nan 8.210 nan 0.000 0.421 726 G N 3.618 111.995 108.800 -0.705 0.000 2.537 726 G HA2 0.619 4.577 3.960 -0.004 0.000 0.297 726 G HA3 0.619 4.577 3.960 -0.004 0.000 0.297 726 G C -1.438 172.660 174.900 -1.337 0.000 1.310 726 G CA -0.094 44.057 45.100 -1.582 0.000 1.027 726 G HN 0.742 nan 8.290 nan 0.000 0.505 732 R N 3.339 123.884 120.500 0.075 0.000 2.358 732 R HA 0.538 4.876 4.340 -0.004 0.000 0.309 732 R C -0.597 175.725 176.300 0.036 0.000 1.026 732 R CA -0.661 55.478 56.100 0.066 0.000 0.909 732 R CB 0.729 31.046 30.300 0.028 0.000 1.153 732 R HN 0.482 nan 8.270 nan 0.000 0.515 733 N N 0.928 119.650 118.700 0.036 0.000 2.508 733 N HA 0.412 5.150 4.740 -0.004 0.000 0.285 733 N C -0.827 174.684 175.510 0.001 0.000 1.144 733 N CA -0.586 52.471 53.050 0.012 0.000 0.978 733 N CB 2.118 40.608 38.487 0.006 0.000 1.180 733 N HN 0.252 nan 8.380 nan 0.000 0.484 734 V N -0.948 118.965 119.914 -0.001 0.000 2.914 734 V HA 0.979 5.097 4.120 -0.004 0.000 0.314 734 V C 0.012 176.104 176.094 -0.004 0.000 1.084 734 V CA -0.196 62.103 62.300 -0.002 0.000 0.963 734 V CB 1.464 33.289 31.823 0.005 0.000 1.025 734 V HN 0.786 nan 8.190 nan 0.000 0.432 735 G N 3.041 111.838 108.800 -0.004 0.000 2.731 735 G HA2 0.852 4.810 3.960 -0.004 0.000 0.309 735 G HA3 0.852 4.810 3.960 -0.004 0.000 0.309 735 G C -0.811 174.090 174.900 0.000 0.000 1.273 735 G CA 0.014 45.108 45.100 -0.009 0.000 0.798 735 G HN 1.880 nan 8.290 nan 0.000 0.509 736 S N -1.889 113.804 115.700 -0.011 0.000 2.655 736 S HA 0.715 5.183 4.470 -0.004 0.000 0.266 736 S C -1.613 172.970 174.600 -0.029 0.000 1.149 736 S CA -0.587 57.618 58.200 0.009 0.000 0.818 736 S CB 1.488 64.706 63.200 0.030 0.000 1.130 736 S HN 1.667 nan 8.310 nan 0.000 0.476 737 I N 1.076 121.651 120.570 0.009 0.000 2.548 737 I HA 0.596 4.764 4.170 -0.004 0.000 0.287 737 I C -1.655 174.478 176.117 0.028 0.000 1.103 737 I CA -0.112 61.152 61.300 -0.060 0.000 1.049 737 I CB 1.891 39.836 38.000 -0.092 0.000 1.232 737 I HN 0.844 nan 8.210 nan 0.000 0.429 738 T N 6.185 120.697 114.554 -0.070 0.000 2.792 738 T HA 0.327 4.674 4.350 -0.004 0.000 0.280 738 T C -0.803 173.875 174.700 -0.038 0.000 0.990 738 T CA -0.256 61.868 62.100 0.041 0.000 0.960 738 T CB 1.169 70.060 68.868 0.038 0.000 0.939 738 T HN 0.450 nan 8.240 nan 0.000 0.439 739 W N 4.190 125.537 121.300 0.079 0.000 2.360 739 W HA 0.435 5.094 4.660 -0.002 0.000 0.344 739 W C -0.004 176.685 176.519 0.283 0.000 1.025 739 W CA -0.688 56.728 57.345 0.118 0.000 1.480 739 W CB 0.791 30.244 29.460 -0.012 0.000 1.350 739 W HN 0.392 nan 8.180 nan 0.000 0.382 740 V N 5.219 125.335 119.914 0.335 0.000 2.432 740 V HA 0.225 4.343 4.120 -0.004 0.000 0.275 740 V C 0.156 176.393 176.094 0.238 0.000 1.043 740 V CA -0.377 62.093 62.300 0.283 0.000 0.925 740 V CB 1.378 33.270 31.823 0.114 0.000 0.985 740 V HN 0.504 nan 8.190 nan 0.000 0.466 741 E N 4.889 125.153 120.200 0.107 0.000 2.376 741 E HA 0.109 4.457 4.350 -0.004 0.000 0.266 741 E C 0.434 176.961 176.600 -0.122 0.000 1.009 741 E CA -0.396 55.819 56.400 -0.308 0.000 0.902 741 E CB 1.029 30.523 29.700 -0.343 0.000 0.972 741 E HN 0.808 nan 8.360 nan 0.000 0.439 742 Q N 2.711 122.432 119.800 -0.132 0.000 2.062 742 Q HA -0.025 4.313 4.340 -0.004 0.000 0.196 742 Q C 0.422 176.394 176.000 -0.047 0.000 0.967 742 Q CA 1.000 56.770 55.803 -0.055 0.000 0.832 742 Q CB 0.065 28.784 28.738 -0.031 0.000 0.899 742 Q HN 0.450 nan 8.270 nan 0.000 0.442 743 N N 0.565 119.228 118.700 -0.062 0.000 2.558 743 N HA 0.301 5.039 4.740 -0.004 0.000 0.281 743 N C -0.410 175.083 175.510 -0.028 0.000 1.219 743 N CA 0.248 53.277 53.050 -0.035 0.000 0.942 743 N CB 0.940 39.413 38.487 -0.023 0.000 1.241 743 N HN 0.201 nan 8.380 nan 0.000 0.511 744 G N -0.522 108.260 108.800 -0.030 0.000 2.428 744 G HA2 0.091 4.049 3.960 -0.004 0.000 0.304 744 G HA3 0.091 4.049 3.960 -0.004 0.000 0.304 744 G C -0.664 174.228 174.900 -0.013 0.000 1.303 744 G CA -0.489 44.606 45.100 -0.007 0.000 0.825 744 G HN 0.107 nan 8.290 nan 0.000 0.484 745 N N -0.232 118.441 118.700 -0.044 0.000 2.338 745 N HA 0.180 4.917 4.740 -0.004 0.000 0.251 745 N C -0.513 174.952 175.510 -0.076 0.000 1.199 745 N CA -0.046 52.967 53.050 -0.062 0.000 0.879 745 N CB 0.519 38.955 38.487 -0.086 0.000 1.159 745 N HN 0.483 nan 8.380 nan 0.000 0.514 746 H N 0.242 119.359 119.070 0.078 0.000 2.582 746 H HA 0.278 4.832 4.556 -0.004 0.000 0.345 746 H C -0.007 175.447 175.328 0.210 0.000 1.104 746 H CA 0.343 56.487 56.048 0.160 0.000 1.390 746 H CB 1.108 31.025 29.762 0.259 0.000 1.461 746 H HN -0.131 nan 8.280 nan 0.000 0.551 747 S N 2.811 118.700 115.700 0.316 0.000 2.775 747 S HA 0.286 4.754 4.470 -0.004 0.000 0.277 747 S C -1.323 173.418 174.600 0.235 0.000 1.156 747 S CA -0.829 57.525 58.200 0.256 0.000 1.081 747 S CB 0.179 63.472 63.200 0.155 0.000 1.054 747 S HN 0.383 nan 8.310 nan 0.000 0.482 748 V N 6.476 126.546 119.914 0.260 0.000 2.320 748 V HA 0.493 4.610 4.120 -0.004 0.000 0.265 748 V C 0.547 176.805 176.094 0.272 0.000 1.048 748 V CA -0.580 61.852 62.300 0.221 0.000 0.865 748 V CB 0.441 32.343 31.823 0.132 0.000 1.043 748 V HN 0.763 nan 8.190 nan 0.000 0.474 749 R N 3.232 123.857 120.500 0.209 0.000 2.460 749 R HA 0.675 5.013 4.340 -0.004 0.000 0.303 749 R C -0.698 175.708 176.300 0.178 0.000 0.968 749 R CA -0.191 56.019 56.100 0.184 0.000 0.889 749 R CB 1.498 31.870 30.300 0.120 0.000 1.123 749 R HN 0.638 nan 8.270 nan 0.000 0.455 750 S N 5.510 121.332 115.700 0.204 0.000 2.672 750 S HA 0.439 4.907 4.470 -0.004 0.000 0.291 750 S C -2.652 172.067 174.600 0.198 0.000 1.145 750 S CA -1.209 57.103 58.200 0.186 0.000 1.013 750 S CB 2.165 65.549 63.200 0.308 0.000 1.017 750 S HN 0.557 nan 8.310 nan 0.000 0.487 751 P HA 0.487 nan 4.420 nan 0.000 0.276 751 P C -0.997 176.400 177.300 0.161 0.000 1.244 751 P CA -0.469 62.697 63.100 0.108 0.000 0.801 751 P CB 0.709 32.444 31.700 0.059 0.000 1.006 752 I N 0.591 121.214 120.570 0.089 0.000 2.582 752 I HA 0.495 4.663 4.170 -0.004 0.000 0.292 752 I C -0.467 175.654 176.117 0.007 0.000 1.066 752 I CA -1.072 60.264 61.300 0.061 0.000 1.053 752 I CB 2.533 40.527 38.000 -0.010 0.000 1.241 752 I HN 0.048 nan 8.210 nan 0.000 0.421 753 V N 4.628 124.531 119.914 -0.019 0.000 2.808 753 V HA 0.555 4.673 4.120 -0.004 0.000 0.308 753 V C -0.250 175.807 176.094 -0.062 0.000 1.099 753 V CA -0.196 62.086 62.300 -0.031 0.000 0.920 753 V CB 2.599 34.410 31.823 -0.020 0.000 1.014 753 V HN 0.900 nan 8.190 nan 0.000 0.425 754 T N 2.807 117.331 114.554 -0.051 0.000 2.922 754 T HA 0.794 5.142 4.350 -0.004 0.000 0.285 754 T C -0.225 174.510 174.700 0.058 0.000 1.005 754 T CA -0.267 61.812 62.100 -0.035 0.000 1.061 754 T CB 1.569 70.437 68.868 0.000 0.000 1.007 754 T HN 1.173 nan 8.240 nan 0.000 0.502 755 S N 2.359 118.084 115.700 0.041 0.000 2.537 755 S HA 0.625 5.093 4.470 -0.004 0.000 0.271 755 S C -3.118 171.111 174.600 -0.617 0.000 1.148 755 S CA -1.227 56.889 58.200 -0.139 0.000 0.868 755 S CB 1.493 64.616 63.200 -0.128 0.000 1.115 755 S HN 0.606 nan 8.310 nan 0.000 0.461 756 P HA 0.350 nan 4.420 nan 0.000 0.272 756 P C -0.803 176.233 177.300 -0.439 0.000 1.240 756 P CA -0.277 62.260 63.100 -0.940 0.000 0.791 756 P CB 0.282 31.735 31.700 -0.411 0.000 0.978 757 I N 2.389 122.784 120.570 -0.291 0.000 2.291 757 I HA 0.240 4.408 4.170 -0.004 0.000 0.290 757 I C 0.729 176.783 176.117 -0.105 0.000 1.050 757 I CA -0.440 60.767 61.300 -0.155 0.000 1.245 757 I CB -0.170 37.780 38.000 -0.084 0.000 1.405 757 I HN 0.205 nan 8.210 nan 0.000 0.478 758 I N 2.485 122.987 120.570 -0.113 0.000 2.924 758 I HA 0.439 4.607 4.170 -0.004 0.000 0.316 758 I C 0.220 176.293 176.117 -0.073 0.000 1.014 758 I CA -0.922 60.330 61.300 -0.080 0.000 1.106 758 I CB 0.870 38.818 38.000 -0.088 0.000 1.311 758 I HN 0.355 nan 8.210 nan 0.000 0.502 759 E N 2.416 122.596 120.200 -0.034 0.000 2.729 759 E HA 0.056 4.404 4.350 -0.004 0.000 0.246 759 E C -0.527 176.030 176.600 -0.072 0.000 0.984 759 E CA 0.165 56.560 56.400 -0.008 0.000 0.951 759 E CB 0.874 30.605 29.700 0.052 0.000 0.914 759 E HN 0.361 nan 8.360 nan 0.000 0.509 760 V N 4.008 123.886 119.914 -0.059 0.000 2.997 760 V HA 0.225 4.343 4.120 -0.004 0.000 0.311 760 V C 0.490 176.611 176.094 0.045 0.000 1.066 760 V CA -0.698 61.524 62.300 -0.129 0.000 1.039 760 V CB 0.922 32.701 31.823 -0.073 0.000 1.081 760 V HN 0.601 nan 8.190 nan 0.000 0.467 761 W N 0.000 121.335 121.300 0.058 0.000 2.388 761 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 761 W CA 0.000 57.380 57.345 0.058 0.000 1.226 761 W CB 0.000 29.490 29.460 0.051 0.000 1.126 761 W HN 0.000 nan 8.180 nan 0.000 0.535