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_B DATA FIRST_RESID 113 DATA SEQUENCE TTHTSDFLKL NPSSGLWPAS GLGQDVIVAV LXSGIWPESA 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 LXTKPAPVVA ASSARGPSRS YLGISKPDIL APGVLILAAY DATA SEQUENCE PPNVFATSIG TNILLSTDYI LESGTSMAAP HAAGIAAMLK AAHPEWSPSA DATA SEQUENCE IRSAMMTTAD PLDXXRKPIK DSDNNKAATP LDMGAGHVDP NRALDPGLVY DATA SEQUENCE DATPQDYVNL LcSLNFTEEQ FKTIARSSAS HXcSNPSADL NYPSFIALYS DATA SEQUENCE IEGNFTLLEQ KFKRTVTNVG XXAATYKAKL KAPKNSTISV SPQILVFKNK 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 0.000 174.774 174.700 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 68.914 68.868 0.076 0.000 0.612 114 T N -1.318 113.317 114.554 0.134 0.000 3.113 114 T HA 0.166 4.516 4.350 0.000 0.000 0.256 114 T C 1.222 176.044 174.700 0.203 0.000 1.131 114 T CA 1.428 63.605 62.100 0.129 0.000 1.074 114 T CB -0.215 68.707 68.868 0.089 0.000 0.944 114 T HN 0.616 nan 8.240 nan 0.000 0.516 115 H N -0.572 118.559 119.070 0.102 0.000 3.329 115 H HA 0.346 4.902 4.556 0.000 0.000 0.234 115 H C 2.009 177.421 175.328 0.139 0.000 0.957 115 H CA 0.739 56.845 56.048 0.098 0.000 1.066 115 H CB 0.181 29.977 29.762 0.057 0.000 1.435 115 H HN 0.075 nan 8.280 nan 0.000 0.513 116 T N -0.034 114.547 114.554 0.045 0.000 2.685 116 T HA -0.235 4.115 4.350 0.000 0.000 0.268 116 T C 2.107 176.832 174.700 0.042 0.000 1.034 116 T CA 2.490 64.624 62.100 0.057 0.000 1.149 116 T CB -0.452 68.556 68.868 0.234 0.000 0.860 116 T HN 0.616 nan 8.240 nan 0.000 0.449 117 S N 0.873 116.608 115.700 0.059 0.000 2.428 117 S HA -0.100 4.370 4.470 0.000 0.000 0.230 117 S C 1.657 176.167 174.600 -0.149 0.000 1.014 117 S CA 0.991 59.190 58.200 -0.002 0.000 0.957 117 S CB -0.258 63.008 63.200 0.109 0.000 0.784 117 S HN 0.418 nan 8.310 nan 0.000 0.499 118 D N 1.022 121.341 120.400 -0.136 0.000 2.117 118 D HA -0.021 4.619 4.640 0.000 0.000 0.198 118 D C 1.520 177.729 176.300 -0.152 0.000 0.982 118 D CA 0.896 54.809 54.000 -0.144 0.000 0.828 118 D CB -0.510 40.263 40.800 -0.046 0.000 0.967 118 D HN 0.534 nan 8.370 nan 0.000 0.464 119 F N 1.081 120.751 119.950 -0.466 0.000 2.250 119 F HA -0.119 4.408 4.527 0.000 0.000 0.301 119 F C 1.862 177.585 175.800 -0.128 0.000 1.077 119 F CA 0.855 58.665 58.000 -0.316 0.000 1.348 119 F CB 0.143 38.928 39.000 -0.358 0.000 1.040 119 F HN -0.112 nan 8.300 nan 0.000 0.509 120 L N 0.038 121.142 121.223 -0.197 0.000 2.592 120 L HA 0.054 4.394 4.340 0.000 0.000 0.227 120 L C 0.945 177.681 176.870 -0.224 0.000 1.127 120 L CA 0.388 55.090 54.840 -0.230 0.000 0.884 120 L CB -0.310 41.668 42.059 -0.134 0.000 1.065 120 L HN 0.116 nan 8.230 nan 0.000 0.457 121 K N -0.927 119.339 120.400 -0.222 0.000 3.512 121 K HA -0.164 4.156 4.320 0.000 0.000 0.309 121 K C 0.097 176.521 176.600 -0.294 0.000 1.350 121 K CA 0.447 56.609 56.287 -0.208 0.000 0.960 121 K CB -1.751 30.651 32.500 -0.163 0.000 1.290 121 K HN 0.209 nan 8.250 nan 0.000 0.454 122 L N 2.424 123.384 121.223 -0.438 0.000 2.456 122 L HA 0.149 4.489 4.340 0.000 0.000 0.272 122 L C 0.747 177.046 176.870 -0.951 0.000 1.189 122 L CA 0.301 54.652 54.840 -0.815 0.000 0.846 122 L CB 0.238 41.587 42.059 -1.183 0.000 1.111 122 L HN 0.309 nan 8.230 nan 0.000 0.475 123 N N 1.678 119.884 118.700 -0.823 0.000 3.127 123 N HA 0.243 4.983 4.740 0.000 0.000 0.239 123 N C -2.877 172.703 175.510 0.117 0.000 1.407 123 N CA -1.395 51.450 53.050 -0.342 0.000 0.891 123 N CB 2.025 40.413 38.487 -0.165 0.000 1.447 123 N HN 0.037 nan 8.380 nan 0.000 0.507 124 P HA 0.093 nan 4.420 nan 0.000 0.225 124 P C 1.117 178.512 177.300 0.157 0.000 1.156 124 P CA 0.887 64.177 63.100 0.315 0.000 0.787 124 P CB 0.273 32.121 31.700 0.247 0.000 0.802 125 S N -0.444 115.312 115.700 0.092 0.000 2.338 125 S HA -0.023 4.447 4.470 0.000 0.000 0.218 125 S C 1.180 175.808 174.600 0.047 0.000 1.032 125 S CA 1.467 59.698 58.200 0.052 0.000 0.999 125 S CB -0.566 62.649 63.200 0.025 0.000 0.905 125 S HN 0.353 nan 8.310 nan 0.000 0.439 126 S N -1.398 114.322 115.700 0.034 0.000 2.671 126 S HA 0.759 5.229 4.470 0.000 0.000 0.277 126 S C 0.115 174.723 174.600 0.013 0.000 1.165 126 S CA -0.295 57.919 58.200 0.022 0.000 0.822 126 S CB 1.297 64.500 63.200 0.004 0.000 1.150 126 S HN 1.115 nan 8.310 nan 0.000 0.479 127 G N 0.394 109.201 108.800 0.011 0.000 2.499 127 G HA2 -0.188 3.772 3.960 0.000 0.000 0.232 127 G HA3 -0.188 3.772 3.960 0.000 0.000 0.232 127 G C 0.377 175.298 174.900 0.035 0.000 1.251 127 G CA -0.065 45.037 45.100 0.003 0.000 0.917 127 G HN 1.252 nan 8.290 nan 0.000 0.580 128 L N -1.086 120.163 121.223 0.042 0.000 2.056 128 L HA 0.037 4.377 4.340 0.000 0.000 0.207 128 L C 2.849 179.849 176.870 0.216 0.000 1.078 128 L CA 2.149 57.046 54.840 0.094 0.000 0.749 128 L CB -0.341 41.778 42.059 0.100 0.000 0.901 128 L HN 0.670 nan 8.230 nan 0.000 0.433 129 W N 1.070 122.364 121.300 -0.010 0.000 2.329 129 W HA -0.132 4.528 4.660 0.000 0.000 0.324 129 W C -0.233 176.282 176.519 -0.008 0.000 1.222 129 W CA 1.072 58.418 57.345 0.001 0.000 1.270 129 W CB -2.434 27.042 29.460 0.027 0.000 1.167 129 W HN 0.196 nan 8.180 nan 0.000 0.467 130 P HA -0.163 nan 4.420 nan 0.000 0.215 130 P C 1.436 178.765 177.300 0.048 0.000 1.157 130 P CA 3.092 66.260 63.100 0.114 0.000 0.868 130 P CB -0.410 31.346 31.700 0.094 0.000 0.788 131 A N 0.582 123.422 122.820 0.034 0.000 1.986 131 A HA -0.186 4.135 4.320 0.000 0.000 0.220 131 A C 2.255 179.803 177.584 -0.061 0.000 1.171 131 A CA 2.647 54.665 52.037 -0.031 0.000 0.640 131 A CB -1.399 17.566 19.000 -0.057 0.000 0.811 131 A HN 0.449 nan 8.150 nan 0.000 0.451 132 S N -2.871 112.815 115.700 -0.022 0.000 2.539 132 S HA 0.418 4.888 4.470 0.000 0.000 0.221 132 S C 1.247 175.818 174.600 -0.049 0.000 0.987 132 S CA 1.012 59.183 58.200 -0.049 0.000 0.929 132 S CB -0.122 63.064 63.200 -0.023 0.000 0.832 132 S HN 1.944 nan 8.310 nan 0.000 0.492 133 G N 2.472 111.251 108.800 -0.034 0.000 2.249 133 G HA2 -0.257 3.703 3.960 0.000 0.000 0.273 133 G HA3 -0.257 3.703 3.960 0.000 0.000 0.273 133 G C 0.495 175.327 174.900 -0.114 0.000 1.036 133 G CA 0.127 45.194 45.100 -0.055 0.000 0.824 133 G HN 1.119 nan 8.290 nan 0.000 0.504 134 L N -3.079 118.045 121.223 -0.166 0.000 4.179 134 L HA -0.284 4.056 4.340 0.000 0.000 0.418 134 L C 1.977 178.709 176.870 -0.230 0.000 1.168 134 L CA 1.049 55.669 54.840 -0.367 0.000 0.972 134 L CB -1.717 40.022 42.059 -0.533 0.000 2.005 134 L HN 2.115 nan 8.230 nan 0.000 0.935 135 G N -0.211 108.513 108.800 -0.127 0.000 2.143 135 G HA2 -0.346 3.614 3.960 0.000 0.000 0.249 135 G HA3 -0.346 3.614 3.960 0.000 0.000 0.249 135 G C 0.904 175.751 174.900 -0.088 0.000 0.981 135 G CA 0.854 45.900 45.100 -0.090 0.000 0.665 135 G HN 0.763 nan 8.290 nan 0.000 0.528 136 Q N -0.501 119.245 119.800 -0.091 0.000 2.152 136 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 136 Q C 1.560 177.522 176.000 -0.062 0.000 0.985 136 Q CA 1.870 57.627 55.803 -0.076 0.000 0.863 136 Q CB -0.218 28.482 28.738 -0.064 0.000 0.904 136 Q HN 0.407 nan 8.270 nan 0.000 0.422 137 D N 0.112 120.481 120.400 -0.052 0.000 2.342 137 D HA 0.167 4.807 4.640 0.000 0.000 0.221 137 D C -0.785 175.495 176.300 -0.033 0.000 1.101 137 D CA -0.144 53.834 54.000 -0.036 0.000 0.837 137 D CB 0.727 41.511 40.800 -0.026 0.000 0.938 137 D HN 0.088 nan 8.370 nan 0.000 0.508 138 V N 0.322 120.208 119.914 -0.047 0.000 3.046 138 V HA 0.521 4.641 4.120 0.000 0.000 0.316 138 V C -0.673 175.382 176.094 -0.065 0.000 1.104 138 V CA -0.858 61.420 62.300 -0.036 0.000 1.006 138 V CB 2.270 34.078 31.823 -0.025 0.000 1.058 138 V HN -0.053 nan 8.190 nan 0.000 0.440 139 I N 3.900 124.437 120.570 -0.054 0.000 2.499 139 I HA 0.503 4.674 4.170 0.000 0.000 0.288 139 I C -0.905 175.190 176.117 -0.038 0.000 1.048 139 I CA -0.828 60.408 61.300 -0.105 0.000 1.062 139 I CB 1.937 39.831 38.000 -0.176 0.000 1.238 139 I HN 0.361 nan 8.210 nan 0.000 0.426 140 V N 6.049 125.941 119.914 -0.036 0.000 2.448 140 V HA 0.854 4.974 4.120 0.000 0.000 0.295 140 V C -0.154 175.978 176.094 0.064 0.000 1.025 140 V CA -0.149 62.165 62.300 0.023 0.000 0.859 140 V CB 1.554 33.392 31.823 0.024 0.000 0.988 140 V HN 0.816 nan 8.190 nan 0.000 0.431 141 A N 5.845 128.743 122.820 0.130 0.000 2.306 141 A HA 0.805 5.126 4.320 0.000 0.000 0.314 141 A C -0.618 177.099 177.584 0.220 0.000 1.164 141 A CA -0.515 51.676 52.037 0.257 0.000 0.822 141 A CB 1.444 20.615 19.000 0.285 0.000 1.130 141 A HN 1.235 nan 8.150 nan 0.000 0.496 142 V N 4.172 124.253 119.914 0.279 0.000 2.350 142 V HA 0.284 4.404 4.120 0.000 0.000 0.285 142 V C -0.369 175.920 176.094 0.326 0.000 1.014 142 V CA -0.488 61.957 62.300 0.241 0.000 0.831 142 V CB 0.721 32.642 31.823 0.164 0.000 1.000 142 V HN 0.783 nan 8.190 nan 0.000 0.433 146 G N 1.464 110.194 108.800 -0.118 0.000 2.482 146 G HA2 0.077 4.037 3.960 0.000 0.000 0.214 146 G HA3 0.077 4.037 3.960 0.000 0.000 0.214 146 G C -0.836 174.035 174.900 -0.049 0.000 1.271 146 G CA -0.317 44.714 45.100 -0.115 0.000 0.944 146 G HN 1.381 nan 8.290 nan 0.000 0.568 147 I N -1.240 119.307 120.570 -0.038 0.000 2.908 147 I HA 0.502 4.672 4.170 0.000 0.000 0.300 147 I C -1.436 174.747 176.117 0.110 0.000 1.385 147 I CA -0.975 60.313 61.300 -0.020 0.000 1.004 147 I CB 1.966 39.842 38.000 -0.208 0.000 1.309 147 I HN 0.853 nan 8.210 nan 0.000 0.449 148 W N 8.585 129.887 121.300 0.004 0.000 2.295 148 W HA 0.349 5.009 4.660 -0.000 0.000 0.333 148 W C -2.099 174.498 176.519 0.130 0.000 0.990 148 W CA -1.920 55.461 57.345 0.059 0.000 1.453 148 W CB 1.342 30.830 29.460 0.047 0.000 1.263 148 W HN 0.398 nan 8.180 nan 0.000 0.380 149 P HA -0.233 nan 4.420 nan 0.000 0.217 149 P C 1.072 178.415 177.300 0.072 0.000 1.150 149 P CA 1.855 64.921 63.100 -0.056 0.000 0.832 149 P CB 0.126 31.671 31.700 -0.258 0.000 0.787 150 E N 0.192 120.355 120.200 -0.062 0.000 2.485 150 E HA 0.015 4.365 4.350 0.000 0.000 0.194 150 E C 0.574 177.306 176.600 0.219 0.000 1.098 150 E CA 0.006 56.439 56.400 0.055 0.000 0.878 150 E CB -0.615 29.077 29.700 -0.013 0.000 0.939 150 E HN 0.073 nan 8.360 nan 0.000 0.503 151 S N 0.217 116.124 115.700 0.346 0.000 2.576 151 S HA 0.337 4.807 4.470 0.000 0.000 0.276 151 S C 1.294 175.924 174.600 0.049 0.000 1.339 151 S CA 0.185 58.497 58.200 0.186 0.000 1.039 151 S CB 1.309 64.556 63.200 0.077 0.000 0.902 151 S HN 0.297 nan 8.310 nan 0.000 0.516 152 A N 3.998 126.843 122.820 0.043 0.000 1.978 152 A HA -0.033 4.287 4.320 0.000 0.000 0.220 152 A C 2.309 179.861 177.584 -0.054 0.000 1.170 152 A CA 2.077 54.138 52.037 0.041 0.000 0.636 152 A CB -1.174 17.884 19.000 0.096 0.000 0.810 152 A HN 0.865 nan 8.150 nan 0.000 0.448 153 S N -1.086 114.475 115.700 -0.231 0.000 2.469 153 S HA -0.041 4.429 4.470 0.000 0.000 0.238 153 S C 0.778 175.106 174.600 -0.453 0.000 0.998 153 S CA 0.997 58.929 58.200 -0.446 0.000 0.957 153 S CB -0.435 62.307 63.200 -0.765 0.000 0.764 153 S HN 0.655 nan 8.310 nan 0.000 0.514 154 F N 0.772 120.751 119.950 0.049 0.000 2.668 154 F HA 0.318 4.845 4.527 0.000 0.000 0.301 154 F C 0.793 176.598 175.800 0.008 0.000 1.106 154 F CA -0.778 57.233 58.000 0.019 0.000 1.289 154 F CB 0.317 39.330 39.000 0.022 0.000 1.006 154 F HN -0.028 nan 8.300 nan 0.000 0.535 155 Q N 1.199 121.068 119.800 0.115 0.000 2.249 155 Q HA 0.170 4.510 4.340 0.000 0.000 0.226 155 Q C -0.129 175.906 176.000 0.058 0.000 0.983 155 Q CA -0.085 55.763 55.803 0.075 0.000 0.930 155 Q CB 0.873 29.641 28.738 0.051 0.000 1.193 155 Q HN 0.258 nan 8.270 nan 0.000 0.508 156 D N -1.054 119.371 120.400 0.040 0.000 2.943 156 D HA 0.140 4.780 4.640 0.000 0.000 0.347 156 D C -0.387 175.928 176.300 0.024 0.000 1.305 156 D CA -0.284 53.733 54.000 0.028 0.000 0.870 156 D CB 0.212 41.023 40.800 0.019 0.000 1.081 156 D HN 0.121 nan 8.370 nan 0.000 0.492 157 D N 0.634 121.054 120.400 0.032 0.000 2.117 157 D HA -0.007 4.633 4.640 0.000 0.000 0.198 157 D C 1.976 178.288 176.300 0.021 0.000 0.982 157 D CA 1.452 55.468 54.000 0.026 0.000 0.828 157 D CB -0.004 40.816 40.800 0.032 0.000 0.967 157 D HN 0.515 nan 8.370 nan 0.000 0.464 158 G N -0.864 107.955 108.800 0.032 0.000 3.502 158 G HA2 0.128 4.089 3.960 0.000 0.000 0.267 158 G HA3 0.128 4.089 3.960 0.000 0.000 0.267 158 G C 0.260 175.164 174.900 0.007 0.000 1.090 158 G CA -0.284 44.828 45.100 0.019 0.000 0.795 158 G HN -0.031 nan 8.290 nan 0.000 0.535 159 M N 2.430 122.032 119.600 0.005 0.000 2.120 159 M HA 0.305 4.785 4.480 0.000 0.000 0.354 159 M C -2.163 174.132 176.300 -0.008 0.000 1.287 159 M CA -3.023 52.272 55.300 -0.007 0.000 1.103 159 M CB 0.910 33.505 32.600 -0.008 0.000 1.623 159 M HN -0.036 nan 8.290 nan 0.000 0.471 160 P HA 0.150 nan 4.420 nan 0.000 0.274 160 P C -0.399 176.897 177.300 -0.006 0.000 1.260 160 P CA -0.337 62.758 63.100 -0.009 0.000 0.793 160 P CB 0.590 32.283 31.700 -0.012 0.000 1.048 161 E N -0.377 119.823 120.200 0.001 0.000 2.436 161 E HA 0.047 4.397 4.350 0.000 0.000 0.262 161 E C 0.158 176.765 176.600 0.010 0.000 1.063 161 E CA -0.051 56.355 56.400 0.010 0.000 0.944 161 E CB 0.050 29.759 29.700 0.016 0.000 0.950 161 E HN 0.309 nan 8.360 nan 0.000 0.444 162 I N 4.318 124.902 120.570 0.022 0.000 2.618 162 I HA 0.035 4.205 4.170 0.000 0.000 0.284 162 I C -1.660 174.492 176.117 0.059 0.000 1.146 162 I CA -1.715 59.603 61.300 0.030 0.000 1.425 162 I CB -0.128 37.911 38.000 0.066 0.000 1.383 162 I HN 0.261 nan 8.210 nan 0.000 0.562 163 P HA 0.013 nan 4.420 nan 0.000 0.265 163 P C 0.092 177.467 177.300 0.125 0.000 1.193 163 P CA -0.251 62.895 63.100 0.076 0.000 0.765 163 P CB 0.533 32.273 31.700 0.067 0.000 0.823 164 K N 4.108 124.564 120.400 0.094 0.000 2.103 164 K HA -0.226 4.095 4.320 0.000 0.000 0.207 164 K C 2.038 178.705 176.600 0.111 0.000 1.048 164 K CA 1.246 57.588 56.287 0.091 0.000 0.930 164 K CB -0.440 32.095 32.500 0.058 0.000 0.716 164 K HN 0.250 nan 8.250 nan 0.000 0.444 165 R N 0.982 121.552 120.500 0.117 0.000 2.178 165 R HA -0.193 4.147 4.340 0.000 0.000 0.257 165 R C 0.383 176.785 176.300 0.170 0.000 1.163 165 R CA 1.317 57.492 56.100 0.125 0.000 0.981 165 R CB -0.306 30.073 30.300 0.132 0.000 0.878 165 R HN 0.553 nan 8.270 nan 0.000 0.454 166 W N 1.425 122.739 121.300 0.024 0.000 2.266 166 W HA 0.122 4.782 4.660 0.000 0.000 0.317 166 W C -0.552 175.983 176.519 0.027 0.000 1.310 166 W CA -0.035 57.328 57.345 0.031 0.000 1.207 166 W CB 0.740 30.218 29.460 0.031 0.000 1.199 166 W HN 0.061 nan 8.180 nan 0.000 0.544 167 K N 3.612 123.558 120.400 -0.757 0.000 2.589 167 K HA 0.193 4.513 4.320 0.000 0.000 0.198 167 K C 0.706 176.828 176.600 -0.796 0.000 1.114 167 K CA -0.262 55.680 56.287 -0.575 0.000 1.070 167 K CB 0.812 33.136 32.500 -0.295 0.000 0.860 167 K HN 0.491 nan 8.250 nan 0.000 0.536 168 G N 1.597 109.392 108.800 -1.674 0.000 2.614 168 G HA2 0.248 4.208 3.960 0.000 0.000 0.239 168 G HA3 0.248 4.208 3.960 0.000 0.000 0.239 168 G C 0.276 175.026 174.900 -0.250 0.000 1.240 168 G CA -0.423 44.091 45.100 -0.975 0.000 0.842 168 G HN 0.305 nan 8.290 nan 0.000 0.584 169 I N -1.804 118.710 120.570 -0.092 0.000 2.783 169 I HA 0.550 4.720 4.170 0.000 0.000 0.312 169 I C -0.331 175.815 176.117 0.049 0.000 0.988 169 I CA -1.064 60.225 61.300 -0.018 0.000 1.182 169 I CB 1.982 39.950 38.000 -0.052 0.000 1.368 169 I HN 0.342 nan 8.210 nan 0.000 0.511 170 c N 4.580 123.218 118.600 0.063 0.000 2.288 170 c HA 0.333 4.903 4.570 0.000 0.000 0.328 170 c C 0.433 174.571 174.090 0.081 0.000 1.071 170 c CA -0.635 55.755 56.329 0.101 0.000 1.594 170 c CB -1.292 41.309 42.510 0.153 0.000 1.700 170 c HN 0.839 nan 8.230 nan 0.000 0.436 171 K N 5.283 125.685 120.400 0.004 0.000 2.412 171 K HA 0.260 4.580 4.320 0.000 0.000 0.284 171 K C -2.166 174.497 176.600 0.104 0.000 1.046 171 K CA -0.715 55.572 56.287 -0.000 0.000 0.999 171 K CB 0.598 33.017 32.500 -0.134 0.000 0.941 171 K HN 0.369 nan 8.250 nan 0.000 0.474 172 P HA 0.224 nan 4.420 nan 0.000 0.272 172 P C -0.355 177.062 177.300 0.195 0.000 1.240 172 P CA -0.377 62.828 63.100 0.175 0.000 0.791 172 P CB 1.141 32.907 31.700 0.111 0.000 0.978 173 G N -0.971 107.907 108.800 0.130 0.000 2.348 173 G HA2 0.289 4.249 3.960 0.000 0.000 0.296 173 G HA3 0.289 4.249 3.960 0.000 0.000 0.296 173 G C -1.222 173.686 174.900 0.014 0.000 1.258 173 G CA -0.558 44.563 45.100 0.034 0.000 0.868 173 G HN 0.388 nan 8.290 nan 0.000 0.488 174 T N 1.564 116.093 114.554 -0.043 0.000 2.905 174 T HA 0.227 4.577 4.350 0.000 0.000 0.299 174 T C 0.841 175.548 174.700 0.012 0.000 1.024 174 T CA 1.264 63.356 62.100 -0.013 0.000 1.151 174 T CB 0.409 69.264 68.868 -0.022 0.000 0.987 174 T HN 0.676 nan 8.240 nan 0.000 0.535 175 Q N 0.055 119.858 119.800 0.006 0.000 2.407 175 Q HA -0.225 4.115 4.340 0.000 0.000 0.277 175 Q C -0.565 175.423 176.000 -0.020 0.000 1.161 175 Q CA 0.764 56.551 55.803 -0.027 0.000 0.924 175 Q CB -1.346 27.362 28.738 -0.049 0.000 1.318 175 Q HN 0.693 nan 8.270 nan 0.000 0.513 176 F N 1.044 120.917 119.950 -0.128 0.000 2.653 176 F HA 0.379 4.906 4.527 0.000 0.000 0.327 176 F C -0.385 175.366 175.800 -0.081 0.000 1.195 176 F CA -1.055 56.865 58.000 -0.134 0.000 0.993 176 F CB 1.053 39.956 39.000 -0.162 0.000 1.259 176 F HN 0.109 nan 8.300 nan 0.000 0.478 177 N N 3.454 122.152 118.700 -0.003 0.000 2.457 177 N HA 0.537 5.277 4.740 0.000 0.000 0.290 177 N C 0.067 175.620 175.510 0.072 0.000 1.232 177 N CA -0.430 52.657 53.050 0.062 0.000 0.852 177 N CB 1.521 40.002 38.487 -0.010 0.000 1.313 177 N HN 0.479 nan 8.380 nan 0.000 0.522 178 A N -0.446 122.423 122.820 0.081 0.000 2.259 178 A HA -0.045 4.275 4.320 0.000 0.000 0.212 178 A C 1.326 178.935 177.584 0.041 0.000 1.178 178 A CA 1.294 53.382 52.037 0.085 0.000 0.734 178 A CB -1.196 17.839 19.000 0.058 0.000 0.774 178 A HN 0.803 nan 8.150 nan 0.000 0.481 179 S N -2.519 113.173 115.700 -0.013 0.000 2.540 179 S HA 0.175 4.645 4.470 0.000 0.000 0.218 179 S C 1.270 175.818 174.600 -0.087 0.000 0.977 179 S CA 0.380 58.558 58.200 -0.037 0.000 0.918 179 S CB -0.217 62.956 63.200 -0.046 0.000 0.806 179 S HN 0.259 nan 8.310 nan 0.000 0.496 180 M N 1.655 121.163 119.600 -0.153 0.000 2.630 180 M HA 0.296 4.776 4.480 0.000 0.000 0.254 180 M C 0.269 176.481 176.300 -0.147 0.000 1.092 180 M CA -0.032 55.070 55.300 -0.330 0.000 1.087 180 M CB -0.838 31.179 32.600 -0.971 0.000 1.453 180 M HN 0.430 nan 8.290 nan 0.000 0.509 181 c N 1.012 119.604 118.600 -0.014 0.000 2.347 181 c HA 0.701 5.271 4.570 0.000 0.000 0.366 181 c C 0.538 174.635 174.090 0.011 0.000 1.241 181 c CA -0.766 55.582 56.329 0.032 0.000 2.360 181 c CB 0.897 43.460 42.510 0.089 0.000 2.290 181 c HN 0.718 nan 8.230 nan 0.000 0.587 182 N N -0.452 118.258 118.700 0.016 0.000 3.449 182 N HA 0.268 5.008 4.740 0.000 0.000 0.312 182 N C -0.118 175.396 175.510 0.006 0.000 1.582 182 N CA -0.913 52.145 53.050 0.012 0.000 0.850 182 N CB 0.319 38.811 38.487 0.009 0.000 1.822 182 N HN 0.444 nan 8.380 nan 0.000 0.577 183 R N -0.788 119.714 120.500 0.003 0.000 2.328 183 R HA -0.001 4.339 4.340 0.000 0.000 0.207 183 R C 0.842 177.124 176.300 -0.031 0.000 1.056 183 R CA 0.986 57.080 56.100 -0.011 0.000 1.016 183 R CB -0.178 30.120 30.300 -0.004 0.000 0.872 183 R HN 0.645 nan 8.270 nan 0.000 0.471 184 K N 0.798 121.189 120.400 -0.016 0.000 2.267 184 K HA 0.113 4.433 4.320 0.000 0.000 0.213 184 K C 0.794 177.374 176.600 -0.034 0.000 1.060 184 K CA 0.100 56.380 56.287 -0.012 0.000 0.935 184 K CB 0.186 32.712 32.500 0.042 0.000 1.096 184 K HN -0.006 nan 8.250 nan 0.000 0.468 185 L N 4.755 125.972 121.223 -0.011 0.000 2.395 185 L HA 0.225 4.565 4.340 0.000 0.000 0.268 185 L C 0.733 177.574 176.870 -0.049 0.000 1.223 185 L CA -0.019 54.790 54.840 -0.052 0.000 1.093 185 L CB 0.200 42.233 42.059 -0.043 0.000 1.349 185 L HN 0.560 nan 8.230 nan 0.000 0.427 186 I N -0.010 120.490 120.570 -0.117 0.000 3.226 186 I HA 0.308 4.478 4.170 0.000 0.000 0.277 186 I C 0.710 176.878 176.117 0.084 0.000 1.243 186 I CA 0.204 61.449 61.300 -0.092 0.000 1.459 186 I CB 0.183 37.980 38.000 -0.338 0.000 1.093 186 I HN 0.480 nan 8.210 nan 0.000 0.453 187 G N 1.087 109.907 108.800 0.033 0.000 2.682 187 G HA2 0.755 4.716 3.960 0.000 0.000 0.300 187 G HA3 0.755 4.716 3.960 0.000 0.000 0.300 187 G C -1.659 173.226 174.900 -0.025 0.000 1.391 187 G CA -0.277 44.936 45.100 0.188 0.000 0.990 187 G HN 0.388 nan 8.290 nan 0.000 0.501 188 A N 1.731 124.520 122.820 -0.052 0.000 2.429 188 A HA 0.795 5.115 4.320 0.000 0.000 0.289 188 A C -1.151 176.303 177.584 -0.216 0.000 1.043 188 A CA -0.730 51.199 52.037 -0.180 0.000 0.722 188 A CB 1.882 20.791 19.000 -0.151 0.000 1.243 188 A HN 0.657 nan 8.150 nan 0.000 0.415 189 N N 0.696 119.243 118.700 -0.254 0.000 2.329 189 N HA 0.709 5.449 4.740 0.000 0.000 0.282 189 N C -1.646 173.768 175.510 -0.159 0.000 1.198 189 N CA -0.247 52.654 53.050 -0.249 0.000 0.790 189 N CB 2.083 40.449 38.487 -0.202 0.000 1.579 189 N HN 0.653 nan 8.380 nan 0.000 0.475 190 Y N -0.313 119.659 120.300 -0.547 0.000 2.581 190 Y HA 0.803 5.353 4.550 0.000 0.000 0.345 190 Y C -1.576 173.969 175.900 -0.592 0.000 1.036 190 Y CA -1.317 56.603 58.100 -0.300 0.000 1.042 190 Y CB 1.075 39.523 38.460 -0.019 0.000 1.289 190 Y HN 0.230 nan 8.280 nan 0.000 0.471 191 F N 2.221 122.420 119.950 0.415 0.000 2.659 191 F HA 0.350 4.877 4.527 0.000 0.000 0.342 191 F C -0.160 175.805 175.800 0.276 0.000 1.168 191 F CA -1.014 57.130 58.000 0.240 0.000 1.003 191 F CB 1.505 40.634 39.000 0.215 0.000 1.267 191 F HN 0.642 nan 8.300 nan 0.000 0.463 192 N N 0.603 119.393 118.700 0.150 0.000 2.170 192 N HA 0.077 4.817 4.740 0.000 0.000 0.222 192 N C 0.809 176.238 175.510 -0.135 0.000 1.218 192 N CA -0.225 52.741 53.050 -0.140 0.000 0.889 192 N CB 0.099 38.311 38.487 -0.459 0.000 1.083 192 N HN 0.393 nan 8.380 nan 0.000 0.520 193 K N 0.575 120.944 120.400 -0.051 0.000 2.097 193 K HA -0.005 4.315 4.320 0.000 0.000 0.206 193 K C 1.917 178.409 176.600 -0.180 0.000 1.049 193 K CA 1.491 57.722 56.287 -0.094 0.000 0.933 193 K CB -0.369 32.106 32.500 -0.042 0.000 0.717 193 K HN 0.344 nan 8.250 nan 0.000 0.442 194 G N 1.575 110.263 108.800 -0.188 0.000 2.469 194 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 194 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 194 G C 1.489 175.818 174.900 -0.953 0.000 1.150 194 G CA 0.891 45.727 45.100 -0.440 0.000 0.763 194 G HN 0.161 nan 8.290 nan 0.000 0.561 195 I N 0.232 120.398 120.570 -0.674 0.000 2.142 195 I HA -0.123 4.048 4.170 0.000 0.000 0.240 195 I C 2.770 178.661 176.117 -0.376 0.000 1.078 195 I CA 0.729 61.692 61.300 -0.561 0.000 1.343 195 I CB -0.208 37.658 38.000 -0.223 0.000 1.046 195 I HN 0.140 nan 8.210 nan 0.000 0.405 196 L N 0.368 121.427 121.223 -0.273 0.000 1.994 196 L HA -0.198 4.143 4.340 0.000 0.000 0.208 196 L C 2.917 179.685 176.870 -0.169 0.000 1.071 196 L CA 1.396 56.128 54.840 -0.179 0.000 0.745 196 L CB -0.936 41.039 42.059 -0.139 0.000 0.892 196 L HN 0.240 nan 8.230 nan 0.000 0.431 197 A N 0.721 123.426 122.820 -0.192 0.000 1.903 197 A HA -0.337 3.983 4.320 0.000 0.000 0.219 197 A C 2.029 179.518 177.584 -0.157 0.000 1.191 197 A CA 2.586 54.529 52.037 -0.157 0.000 0.638 197 A CB -1.035 17.870 19.000 -0.158 0.000 0.823 197 A HN 0.553 nan 8.150 nan 0.000 0.451 198 N N -0.830 117.716 118.700 -0.257 0.000 2.149 198 N HA -0.132 4.608 4.740 0.000 0.000 0.188 198 N C -0.312 175.160 175.510 -0.063 0.000 1.019 198 N CA 1.665 54.621 53.050 -0.157 0.000 0.857 198 N CB 0.078 38.431 38.487 -0.224 0.000 0.997 198 N HN 0.394 nan 8.380 nan 0.000 0.426 199 D N -2.440 117.911 120.400 -0.083 0.000 2.362 199 D HA 0.168 4.808 4.640 0.000 0.000 0.228 199 D C -2.538 173.732 176.300 -0.050 0.000 1.326 199 D CA -1.216 52.760 54.000 -0.039 0.000 0.927 199 D CB 0.953 41.752 40.800 -0.000 0.000 1.501 199 D HN -0.057 nan 8.370 nan 0.000 0.519 200 P HA 0.014 nan 4.420 nan 0.000 0.230 200 P C 1.174 178.454 177.300 -0.033 0.000 1.158 200 P CA 0.646 63.717 63.100 -0.048 0.000 0.769 200 P CB 0.380 32.055 31.700 -0.041 0.000 0.807 201 T N -0.884 113.657 114.554 -0.022 0.000 3.113 201 T HA 0.036 4.386 4.350 0.000 0.000 0.263 201 T C 0.791 175.485 174.700 -0.010 0.000 1.143 201 T CA 0.340 62.433 62.100 -0.012 0.000 1.090 201 T CB -0.361 68.504 68.868 -0.005 0.000 0.922 201 T HN -0.120 nan 8.240 nan 0.000 0.521 202 V N 3.242 123.146 119.914 -0.015 0.000 2.614 202 V HA 0.198 4.318 4.120 0.000 0.000 0.291 202 V C 0.178 176.263 176.094 -0.015 0.000 1.049 202 V CA -0.742 61.552 62.300 -0.009 0.000 1.038 202 V CB 0.934 32.751 31.823 -0.011 0.000 0.980 202 V HN 0.282 nan 8.190 nan 0.000 0.481 203 N N 4.502 123.200 118.700 -0.003 0.000 2.527 203 N HA 0.400 5.140 4.740 0.000 0.000 0.236 203 N C -0.392 175.120 175.510 0.004 0.000 0.999 203 N CA -0.222 52.827 53.050 -0.002 0.000 0.935 203 N CB 0.988 39.479 38.487 0.006 0.000 1.132 203 N HN 0.546 nan 8.380 nan 0.000 0.511 204 I N 1.805 122.368 120.570 -0.011 0.000 2.483 204 I HA -0.040 4.130 4.170 0.000 0.000 0.291 204 I C 1.498 177.634 176.117 0.031 0.000 1.112 204 I CA 0.095 61.394 61.300 -0.000 0.000 1.350 204 I CB 0.277 38.235 38.000 -0.069 0.000 1.419 204 I HN 0.389 nan 8.210 nan 0.000 0.523 205 T N 5.171 119.758 114.554 0.055 0.000 2.684 205 T HA -0.170 4.181 4.350 0.000 0.000 0.267 205 T C 0.948 175.682 174.700 0.056 0.000 1.036 205 T CA 1.345 63.476 62.100 0.053 0.000 1.148 205 T CB -0.116 68.787 68.868 0.059 0.000 0.863 205 T HN 0.407 nan 8.240 nan 0.000 0.436 206 M N 2.605 122.257 119.600 0.087 0.000 2.741 206 M HA 0.380 4.860 4.480 0.000 0.000 0.283 206 M C -0.495 175.849 176.300 0.074 0.000 1.176 206 M CA -1.069 54.269 55.300 0.064 0.000 1.139 206 M CB -0.047 32.590 32.600 0.061 0.000 1.234 206 M HN -0.232 nan 8.290 nan 0.000 0.497 207 N N 2.213 120.914 118.700 0.001 0.000 3.178 207 N HA 0.256 4.996 4.740 0.000 0.000 0.300 207 N C -1.262 173.990 175.510 -0.431 0.000 1.242 207 N CA 0.252 53.270 53.050 -0.053 0.000 1.192 207 N CB -0.012 38.467 38.487 -0.013 0.000 1.463 207 N HN 0.718 nan 8.380 nan 0.000 0.539 208 S N -1.207 114.096 115.700 -0.662 0.000 2.714 208 S HA 0.494 4.964 4.470 0.000 0.000 0.280 208 S C 0.331 174.390 174.600 -0.902 0.000 1.200 208 S CA -0.283 57.109 58.200 -1.346 0.000 0.900 208 S CB 0.207 63.023 63.200 -0.640 0.000 1.235 208 S HN 0.047 nan 8.310 nan 0.000 0.512 209 A N 0.020 122.339 122.820 -0.835 0.000 2.238 209 A HA 0.333 4.653 4.320 0.000 0.000 0.208 209 A C 1.038 178.414 177.584 -0.348 0.000 1.177 209 A CA 0.221 51.929 52.037 -0.547 0.000 0.804 209 A CB -0.635 17.998 19.000 -0.611 0.000 0.823 209 A HN 0.688 nan 8.150 nan 0.000 0.482 210 R N 1.133 121.499 120.500 -0.222 0.000 2.489 210 R HA 0.070 4.410 4.340 0.000 0.000 0.287 210 R C -1.002 175.286 176.300 -0.020 0.000 1.053 210 R CA -0.211 55.883 56.100 -0.010 0.000 1.036 210 R CB 0.227 30.538 30.300 0.019 0.000 0.966 210 R HN 0.191 nan 8.270 nan 0.000 0.432 211 D N 2.519 122.972 120.400 0.089 0.000 2.317 211 D HA 0.001 4.641 4.640 0.000 0.000 0.252 211 D C 0.355 176.740 176.300 0.141 0.000 1.174 211 D CA 0.075 54.121 54.000 0.077 0.000 0.866 211 D CB 1.448 42.310 40.800 0.104 0.000 1.127 211 D HN 0.659 nan 8.370 nan 0.000 0.467 212 T N -0.081 114.500 114.554 0.044 0.000 3.129 212 T HA 0.097 4.447 4.350 0.000 0.000 0.267 212 T C 0.667 175.361 174.700 -0.009 0.000 1.018 212 T CA -0.303 61.825 62.100 0.048 0.000 0.903 212 T CB 0.271 69.176 68.868 0.062 0.000 1.067 212 T HN 0.363 nan 8.240 nan 0.000 0.549 213 D N 0.347 120.726 120.400 -0.036 0.000 2.929 213 D HA 0.247 4.887 4.640 0.000 0.000 0.291 213 D C 1.711 177.941 176.300 -0.116 0.000 1.086 213 D CA 1.420 55.403 54.000 -0.029 0.000 0.971 213 D CB 0.691 41.500 40.800 0.014 0.000 1.275 213 D HN 0.498 nan 8.370 nan 0.000 0.469 214 G N 0.650 109.359 108.800 -0.152 0.000 2.541 214 G HA2 -0.261 3.699 3.960 0.000 0.000 0.201 214 G HA3 -0.261 3.699 3.960 0.000 0.000 0.201 214 G C 1.186 176.115 174.900 0.048 0.000 1.026 214 G CA 0.503 45.391 45.100 -0.353 0.000 0.687 214 G HN 0.421 nan 8.290 nan 0.000 0.492 215 H N 1.485 120.588 119.070 0.054 0.000 2.321 215 H HA -0.155 4.401 4.556 0.000 0.000 0.295 215 H C 2.718 178.127 175.328 0.135 0.000 1.102 215 H CA 3.016 59.123 56.048 0.099 0.000 1.266 215 H CB -0.608 29.171 29.762 0.028 0.000 1.363 215 H HN 0.502 nan 8.280 nan 0.000 0.492 216 G N -1.039 107.906 108.800 0.242 0.000 2.408 216 G HA2 -0.212 3.749 3.960 0.000 0.000 0.217 216 G HA3 -0.212 3.749 3.960 0.000 0.000 0.217 216 G C 1.804 176.793 174.900 0.148 0.000 1.150 216 G CA 1.152 46.363 45.100 0.186 0.000 0.776 216 G HN 0.417 nan 8.290 nan 0.000 0.542 217 T N -0.252 114.398 114.554 0.160 0.000 2.777 217 T HA -0.069 4.282 4.350 0.000 0.000 0.266 217 T C 2.035 176.921 174.700 0.309 0.000 1.040 217 T CA 1.436 63.687 62.100 0.252 0.000 1.141 217 T CB -0.317 68.693 68.868 0.236 0.000 0.868 217 T HN 0.433 nan 8.240 nan 0.000 0.444 218 H N 0.245 119.405 119.070 0.150 0.000 2.290 218 H HA -0.083 4.473 4.556 0.000 0.000 0.298 218 H C 2.397 177.763 175.328 0.063 0.000 1.087 218 H CA 1.801 57.916 56.048 0.111 0.000 1.291 218 H CB -0.664 29.147 29.762 0.082 0.000 1.369 218 H HN 0.324 nan 8.280 nan 0.000 0.492 219 C N 0.262 119.636 119.300 0.123 0.000 2.413 219 C HA -0.096 4.365 4.460 0.000 0.000 0.276 219 C C 3.088 178.122 174.990 0.072 0.000 1.248 219 C CA 0.940 59.990 59.018 0.055 0.000 1.742 219 C CB -1.341 26.441 27.740 0.069 0.000 2.017 219 C HN 0.767 nan 8.230 nan 0.000 0.481 220 A N 1.496 124.398 122.820 0.137 0.000 1.883 220 A HA -0.191 4.129 4.320 0.000 0.000 0.217 220 A C 2.303 180.046 177.584 0.265 0.000 1.186 220 A CA 2.643 54.778 52.037 0.163 0.000 0.624 220 A CB -0.927 18.106 19.000 0.055 0.000 0.822 220 A HN 0.720 nan 8.150 nan 0.000 0.444 221 S N 0.046 115.935 115.700 0.314 0.000 2.383 221 S HA -0.075 4.395 4.470 0.000 0.000 0.227 221 S C 1.861 176.445 174.600 -0.027 0.000 1.026 221 S CA 1.265 59.534 58.200 0.115 0.000 0.981 221 S CB -0.764 62.374 63.200 -0.104 0.000 0.818 221 S HN 0.477 nan 8.310 nan 0.000 0.472 222 I N 1.480 121.992 120.570 -0.097 0.000 2.264 222 I HA -0.175 3.995 4.170 0.000 0.000 0.248 222 I C 2.936 178.952 176.117 -0.169 0.000 1.111 222 I CA 1.669 62.852 61.300 -0.195 0.000 1.382 222 I CB -0.660 37.166 38.000 -0.291 0.000 1.060 222 I HN 0.383 nan 8.210 nan 0.000 0.418 223 T N -0.687 113.820 114.554 -0.079 0.000 2.937 223 T HA 0.177 4.528 4.350 0.000 0.000 0.260 223 T C 1.054 175.742 174.700 -0.020 0.000 1.051 223 T CA 1.323 63.397 62.100 -0.043 0.000 1.141 223 T CB 0.143 69.013 68.868 0.002 0.000 0.879 223 T HN 0.426 nan 8.240 nan 0.000 0.459 224 A N 0.129 122.949 122.820 -0.000 0.000 2.524 224 A HA 0.607 4.928 4.320 0.000 0.000 0.267 224 A C 0.731 178.309 177.584 -0.010 0.000 0.881 224 A CA 0.029 52.054 52.037 -0.021 0.000 1.077 224 A CB -0.108 18.886 19.000 -0.010 0.000 1.220 224 A HN 0.456 nan 8.150 nan 0.000 0.488 225 G N 0.676 109.462 108.800 -0.022 0.000 2.353 225 G HA2 0.283 4.243 3.960 0.000 0.000 0.239 225 G HA3 0.283 4.243 3.960 0.000 0.000 0.239 225 G C 0.043 174.834 174.900 -0.181 0.000 1.295 225 G CA -0.023 45.026 45.100 -0.085 0.000 0.884 225 G HN 0.328 nan 8.290 nan 0.000 0.537 226 N N 0.563 119.171 118.700 -0.154 0.000 2.483 226 N HA 0.219 4.959 4.740 0.000 0.000 0.269 226 N C 0.090 175.491 175.510 -0.181 0.000 1.209 226 N CA -0.771 52.174 53.050 -0.175 0.000 0.969 226 N CB 0.197 38.661 38.487 -0.039 0.000 1.173 226 N HN 0.250 nan 8.380 nan 0.000 0.475 227 F N 0.751 120.668 119.950 -0.055 0.000 2.612 227 F HA 0.166 4.693 4.527 0.000 0.000 0.389 227 F C 1.009 176.775 175.800 -0.056 0.000 1.055 227 F CA 0.059 58.031 58.000 -0.047 0.000 1.232 227 F CB 0.085 39.062 39.000 -0.040 0.000 1.044 227 F HN 0.337 nan 8.300 nan 0.000 0.560 228 A N 5.175 128.042 122.820 0.077 0.000 2.375 228 A HA 0.427 4.748 4.320 0.000 0.000 0.291 228 A C -0.363 177.182 177.584 -0.065 0.000 1.160 228 A CA -1.046 50.979 52.037 -0.020 0.000 0.747 228 A CB 0.670 19.610 19.000 -0.099 0.000 1.170 228 A HN 0.571 nan 8.150 nan 0.000 0.458 229 K N 0.867 121.248 120.400 -0.032 0.000 2.295 229 K HA 0.342 4.662 4.320 0.000 0.000 0.270 229 K C 1.103 177.650 176.600 -0.088 0.000 1.011 229 K CA 1.051 57.312 56.287 -0.044 0.000 0.953 229 K CB 0.765 33.249 32.500 -0.025 0.000 0.956 229 K HN 1.706 nan 8.250 nan 0.000 0.477 230 G N 0.750 109.500 108.800 -0.084 0.000 2.295 230 G HA2 -0.231 3.729 3.960 0.000 0.000 0.287 230 G HA3 -0.231 3.729 3.960 0.000 0.000 0.287 230 G C 0.103 174.923 174.900 -0.132 0.000 1.055 230 G CA 0.578 45.625 45.100 -0.089 0.000 0.922 230 G HN 0.475 nan 8.290 nan 0.000 0.503 231 V N -2.768 117.021 119.914 -0.208 0.000 2.975 231 V HA 1.020 5.140 4.120 0.000 0.000 0.318 231 V C 0.279 176.261 176.094 -0.186 0.000 1.077 231 V CA 0.167 62.291 62.300 -0.292 0.000 1.000 231 V CB 1.969 33.341 31.823 -0.752 0.000 1.066 231 V HN 1.938 nan 8.190 nan 0.000 0.452 232 S N 0.465 116.085 115.700 -0.134 0.000 2.636 232 S HA 0.420 4.890 4.470 0.000 0.000 0.266 232 S C -1.059 173.530 174.600 -0.018 0.000 1.147 232 S CA -0.390 57.784 58.200 -0.043 0.000 0.815 232 S CB 1.087 64.263 63.200 -0.041 0.000 1.119 232 S HN 1.574 nan 8.310 nan 0.000 0.470 233 H N 0.689 119.736 119.070 -0.038 0.000 2.741 233 H HA 0.538 5.094 4.556 0.000 0.000 0.261 233 H C -0.693 174.702 175.328 0.112 0.000 1.365 233 H CA -0.645 55.373 56.048 -0.050 0.000 1.266 233 H CB -1.025 28.740 29.762 0.005 0.000 1.485 233 H HN 0.604 nan 8.280 nan 0.000 0.529 234 F N 3.184 123.019 119.950 -0.192 0.000 3.004 234 F HA -0.290 4.237 4.527 0.000 0.000 0.264 234 F C 1.645 177.385 175.800 -0.100 0.000 0.979 234 F CA 1.207 59.111 58.000 -0.159 0.000 0.896 234 F CB -1.540 37.317 39.000 -0.238 0.000 0.813 234 F HN 0.902 nan 8.300 nan 0.000 0.804 235 G N -2.461 106.324 108.800 -0.025 0.000 2.268 235 G HA2 -0.350 3.610 3.960 0.000 0.000 0.240 235 G HA3 -0.350 3.610 3.960 0.000 0.000 0.240 235 G C 0.090 174.865 174.900 -0.209 0.000 1.010 235 G CA -0.040 44.968 45.100 -0.153 0.000 0.618 235 G HN 0.522 nan 8.290 nan 0.000 0.516 236 Y N 0.106 120.422 120.300 0.026 0.000 2.307 236 Y HA 0.486 5.036 4.550 0.000 0.000 0.324 236 Y C 1.318 177.255 175.900 0.061 0.000 1.238 236 Y CA 0.443 58.541 58.100 -0.003 0.000 1.280 236 Y CB 1.469 39.754 38.460 -0.291 0.000 1.248 236 Y HN 1.315 nan 8.280 nan 0.000 0.508 237 A N 1.331 124.367 122.820 0.358 0.000 2.745 237 A HA -0.169 4.151 4.320 0.000 0.000 0.296 237 A C -2.547 175.114 177.584 0.128 0.000 1.500 237 A CA -0.098 52.114 52.037 0.292 0.000 0.766 237 A CB -2.317 16.900 19.000 0.360 0.000 1.030 237 A HN 0.414 nan 8.150 nan 0.000 0.489 238 P HA 0.542 nan 4.420 nan 0.000 0.274 238 P C 0.797 178.097 177.300 0.000 0.000 1.237 238 P CA 1.111 64.212 63.100 0.000 0.000 0.793 238 P CB 1.392 33.074 31.700 -0.030 0.000 0.977 239 G N 0.223 109.008 108.800 -0.026 0.000 2.332 239 G HA2 0.108 4.068 3.960 0.000 0.000 0.265 239 G HA3 0.108 4.068 3.960 0.000 0.000 0.265 239 G C -1.427 173.454 174.900 -0.032 0.000 1.329 239 G CA -0.583 44.512 45.100 -0.009 0.000 0.949 239 G HN 0.496 nan 8.290 nan 0.000 0.476 240 T N 1.383 115.946 114.554 0.014 0.000 2.744 240 T HA 0.679 5.030 4.350 0.000 0.000 0.291 240 T C 0.564 175.283 174.700 0.032 0.000 0.957 240 T CA 0.673 62.789 62.100 0.026 0.000 1.002 240 T CB 1.161 70.099 68.868 0.118 0.000 0.919 240 T HN 1.384 nan 8.240 nan 0.000 0.468 241 A N 4.578 127.355 122.820 -0.072 0.000 2.327 241 A HA 0.811 5.131 4.320 0.000 0.000 0.283 241 A C 0.330 177.881 177.584 -0.055 0.000 1.127 241 A CA -0.698 51.294 52.037 -0.075 0.000 0.810 241 A CB 0.469 19.345 19.000 -0.208 0.000 1.066 241 A HN 0.827 nan 8.150 nan 0.000 0.492 242 R N 1.570 122.030 120.500 -0.067 0.000 2.664 242 R HA 0.498 4.839 4.340 0.000 0.000 0.266 242 R C -0.131 176.094 176.300 -0.125 0.000 1.046 242 R CA 0.009 55.976 56.100 -0.221 0.000 0.885 242 R CB 0.297 30.271 30.300 -0.542 0.000 1.254 242 R HN 1.082 nan 8.270 nan 0.000 0.465 243 G N 0.119 108.818 108.800 -0.168 0.000 2.636 243 G HA2 0.212 4.172 3.960 0.000 0.000 0.246 243 G HA3 0.212 4.172 3.960 0.000 0.000 0.246 243 G C 0.686 175.591 174.900 0.007 0.000 1.216 243 G CA -0.133 44.917 45.100 -0.084 0.000 0.854 243 G HN 0.423 nan 8.290 nan 0.000 0.572 244 V N 0.677 120.637 119.914 0.077 0.000 2.720 244 V HA 0.164 4.284 4.120 0.000 0.000 0.256 244 V C 1.669 177.919 176.094 0.261 0.000 1.082 244 V CA 2.239 64.678 62.300 0.231 0.000 1.101 244 V CB -0.541 31.419 31.823 0.229 0.000 0.693 244 V HN 0.946 nan 8.190 nan 0.000 0.479 245 A N -0.181 122.669 122.820 0.051 0.000 2.842 245 A HA 0.666 4.986 4.320 0.000 0.000 0.339 245 A C -1.706 175.740 177.584 -0.231 0.000 1.177 245 A CA -0.958 51.029 52.037 -0.083 0.000 0.797 245 A CB 0.788 19.768 19.000 -0.033 0.000 1.094 245 A HN 0.338 nan 8.150 nan 0.000 0.474 246 P HA -0.100 nan 4.420 nan 0.000 0.223 246 P C 0.991 178.088 177.300 -0.337 0.000 1.144 246 P CA 1.175 63.956 63.100 -0.531 0.000 0.783 246 P CB 0.191 31.284 31.700 -1.012 0.000 0.771 247 R N -1.627 118.709 120.500 -0.273 0.000 2.508 247 R HA 0.384 4.724 4.340 0.000 0.000 0.300 247 R C 0.464 176.689 176.300 -0.125 0.000 0.970 247 R CA -0.346 55.657 56.100 -0.162 0.000 1.102 247 R CB 0.511 30.728 30.300 -0.138 0.000 1.246 247 R HN 0.072 nan 8.270 nan 0.000 0.539 248 A N 1.851 124.596 122.820 -0.125 0.000 2.445 248 A HA 0.205 4.525 4.320 0.000 0.000 0.242 248 A C 0.122 177.651 177.584 -0.092 0.000 1.075 248 A CA -0.109 51.871 52.037 -0.094 0.000 0.777 248 A CB 0.377 19.334 19.000 -0.072 0.000 1.013 248 A HN 0.097 nan 8.150 nan 0.000 0.493 249 R N 0.974 121.404 120.500 -0.117 0.000 2.441 249 R HA 0.401 4.741 4.340 0.000 0.000 0.284 249 R C -0.820 175.381 176.300 -0.164 0.000 1.070 249 R CA -0.295 55.707 56.100 -0.164 0.000 1.047 249 R CB 0.359 30.504 30.300 -0.258 0.000 1.016 249 R HN 0.659 nan 8.270 nan 0.000 0.477 250 L N 1.608 122.734 121.223 -0.161 0.000 2.296 250 L HA 0.496 4.836 4.340 0.000 0.000 0.286 250 L C -0.190 176.567 176.870 -0.189 0.000 1.023 250 L CA -0.781 53.981 54.840 -0.130 0.000 0.812 250 L CB 1.821 43.824 42.059 -0.093 0.000 1.223 250 L HN 0.642 nan 8.230 nan 0.000 0.421 251 A N 4.567 127.313 122.820 -0.123 0.000 2.310 251 A HA 0.629 4.949 4.320 0.000 0.000 0.304 251 A C -0.700 176.840 177.584 -0.072 0.000 1.231 251 A CA -0.434 51.542 52.037 -0.102 0.000 0.799 251 A CB 1.165 20.200 19.000 0.058 0.000 1.162 251 A HN 0.395 nan 8.150 nan 0.000 0.486 252 V N 3.107 122.886 119.914 -0.225 0.000 2.465 252 V HA 0.340 4.460 4.120 0.000 0.000 0.279 252 V C -1.032 174.876 176.094 -0.311 0.000 1.045 252 V CA 0.020 62.230 62.300 -0.151 0.000 0.938 252 V CB 0.562 32.300 31.823 -0.141 0.000 0.986 252 V HN 0.724 nan 8.190 nan 0.000 0.467 253 Y N 3.630 124.045 120.300 0.192 0.000 2.349 253 Y HA 0.412 4.962 4.550 0.000 0.000 0.324 253 Y C 0.170 176.275 175.900 0.343 0.000 1.005 253 Y CA -0.751 57.562 58.100 0.354 0.000 1.240 253 Y CB 1.377 40.057 38.460 0.367 0.000 1.117 253 Y HN 0.487 nan 8.280 nan 0.000 0.463 254 K N 4.157 124.794 120.400 0.395 0.000 2.262 254 K HA 0.276 4.596 4.320 0.000 0.000 0.282 254 K C -0.271 176.559 176.600 0.383 0.000 1.066 254 K CA -0.332 56.058 56.287 0.171 0.000 0.901 254 K CB 0.314 32.734 32.500 -0.132 0.000 1.089 254 K HN 0.726 nan 8.250 nan 0.000 0.476 255 F N 0.888 120.948 119.950 0.182 0.000 2.767 255 F HA 0.346 4.873 4.527 0.000 0.000 0.323 255 F C 0.110 176.053 175.800 0.239 0.000 1.091 255 F CA -0.803 57.374 58.000 0.295 0.000 1.192 255 F CB 0.624 39.711 39.000 0.145 0.000 1.056 255 F HN 0.224 nan 8.300 nan 0.000 0.571 256 S N 1.052 116.350 115.700 -0.669 0.000 2.438 256 S HA 0.627 5.097 4.470 0.000 0.000 0.316 256 S C -1.143 173.260 174.600 -0.329 0.000 1.084 256 S CA -0.321 57.592 58.200 -0.478 0.000 1.107 256 S CB 0.091 62.864 63.200 -0.710 0.000 0.981 256 S HN 0.184 nan 8.310 nan 0.000 0.466 257 F N 3.193 123.135 119.950 -0.014 0.000 2.561 257 F HA 0.478 5.005 4.527 0.000 0.000 0.321 257 F C 1.621 177.443 175.800 0.036 0.000 1.065 257 F CA -1.008 57.007 58.000 0.025 0.000 0.934 257 F CB 1.224 40.264 39.000 0.066 0.000 1.215 257 F HN 0.581 nan 8.300 nan 0.000 0.471 258 N N 0.670 119.491 118.700 0.201 0.000 2.137 258 N HA -0.210 4.530 4.740 0.000 0.000 0.190 258 N C 0.860 176.460 175.510 0.151 0.000 1.017 258 N CA 1.683 54.815 53.050 0.137 0.000 0.859 258 N CB 0.186 38.737 38.487 0.108 0.000 1.002 258 N HN 0.671 nan 8.380 nan 0.000 0.428 259 E N -0.517 119.799 120.200 0.193 0.000 2.502 259 E HA 0.224 4.574 4.350 0.000 0.000 0.194 259 E C 0.300 177.015 176.600 0.191 0.000 1.062 259 E CA 0.139 56.632 56.400 0.154 0.000 0.867 259 E CB 0.484 30.252 29.700 0.115 0.000 0.888 259 E HN 0.452 nan 8.360 nan 0.000 0.510 260 G N -1.144 107.801 108.800 0.241 0.000 2.358 260 G HA2 0.232 4.192 3.960 0.000 0.000 0.303 260 G HA3 0.232 4.192 3.960 0.000 0.000 0.303 260 G C -1.013 174.070 174.900 0.306 0.000 1.537 260 G CA -0.941 44.311 45.100 0.252 0.000 0.928 260 G HN -0.126 nan 8.290 nan 0.000 0.656 261 T N 0.848 115.496 114.554 0.156 0.000 2.840 261 T HA 0.643 4.993 4.350 0.000 0.000 0.287 261 T C -1.260 173.489 174.700 0.081 0.000 0.991 261 T CA -0.164 62.071 62.100 0.225 0.000 0.964 261 T CB 0.870 69.838 68.868 0.166 0.000 0.954 261 T HN 0.379 nan 8.240 nan 0.000 0.438 262 F N 1.526 121.627 119.950 0.252 0.000 2.493 262 F HA 0.338 4.865 4.527 0.000 0.000 0.329 262 F C 1.870 177.719 175.800 0.082 0.000 1.126 262 F CA -0.744 57.340 58.000 0.140 0.000 0.937 262 F CB 1.791 40.849 39.000 0.096 0.000 1.146 262 F HN 0.517 nan 8.300 nan 0.000 0.442 263 T N 0.839 115.440 114.554 0.078 0.000 2.624 263 T HA -0.289 4.061 4.350 0.000 0.000 0.266 263 T C 2.201 176.873 174.700 -0.045 0.000 1.050 263 T CA 2.598 64.649 62.100 -0.081 0.000 1.163 263 T CB -0.271 68.497 68.868 -0.167 0.000 0.861 263 T HN 0.714 nan 8.240 nan 0.000 0.443 264 S N 1.236 116.962 115.700 0.044 0.000 2.399 264 S HA -0.147 4.323 4.470 0.000 0.000 0.231 264 S C 1.688 176.285 174.600 -0.005 0.000 1.022 264 S CA 1.314 59.516 58.200 0.004 0.000 0.983 264 S CB -0.411 62.805 63.200 0.026 0.000 0.803 264 S HN 0.411 nan 8.310 nan 0.000 0.480 265 D N 1.525 121.980 120.400 0.092 0.000 2.117 265 D HA -0.020 4.620 4.640 0.000 0.000 0.198 265 D C 1.952 178.221 176.300 -0.052 0.000 0.982 265 D CA 0.829 54.911 54.000 0.137 0.000 0.828 265 D CB -0.536 40.479 40.800 0.359 0.000 0.967 265 D HN 0.347 nan 8.370 nan 0.000 0.464 266 L N 1.351 122.439 121.223 -0.225 0.000 1.990 266 L HA -0.156 4.184 4.340 0.000 0.000 0.213 266 L C 2.128 178.698 176.870 -0.500 0.000 1.072 266 L CA 1.523 55.902 54.840 -0.767 0.000 0.755 266 L CB -0.991 40.545 42.059 -0.872 0.000 0.889 266 L HN 0.015 nan 8.230 nan 0.000 0.432 267 I N -0.261 120.120 120.570 -0.314 0.000 2.226 267 I HA -0.286 3.884 4.170 0.000 0.000 0.245 267 I C 2.590 178.542 176.117 -0.274 0.000 1.100 267 I CA 1.200 62.353 61.300 -0.246 0.000 1.374 267 I CB -0.688 37.215 38.000 -0.161 0.000 1.057 267 I HN 0.382 nan 8.210 nan 0.000 0.413 268 A N 0.763 123.418 122.820 -0.275 0.000 1.933 268 A HA -0.151 4.170 4.320 0.000 0.000 0.218 268 A C 2.536 179.701 177.584 -0.699 0.000 1.175 268 A CA 1.848 53.693 52.037 -0.319 0.000 0.628 268 A CB -0.710 18.197 19.000 -0.156 0.000 0.814 268 A HN 0.442 nan 8.150 nan 0.000 0.444 269 A N -0.636 121.614 122.820 -0.949 0.000 1.855 269 A HA -0.083 4.237 4.320 0.000 0.000 0.215 269 A C 2.275 179.463 177.584 -0.660 0.000 1.191 269 A CA 1.708 53.024 52.037 -1.202 0.000 0.613 269 A CB -0.538 18.090 19.000 -0.621 0.000 0.829 269 A HN 0.479 nan 8.150 nan 0.000 0.442 270 M N -0.326 118.995 119.600 -0.465 0.000 2.080 270 M HA -0.193 4.287 4.480 0.000 0.000 0.260 270 M C 1.635 177.756 176.300 -0.298 0.000 1.068 270 M CA 1.991 57.085 55.300 -0.343 0.000 1.109 270 M CB -0.881 31.576 32.600 -0.239 0.000 1.342 270 M HN 0.378 nan 8.290 nan 0.000 0.405 271 D N -0.109 120.137 120.400 -0.256 0.000 2.123 271 D HA -0.206 4.434 4.640 0.000 0.000 0.196 271 D C 1.883 178.094 176.300 -0.148 0.000 0.992 271 D CA 1.287 55.185 54.000 -0.170 0.000 0.833 271 D CB -0.477 40.242 40.800 -0.136 0.000 0.954 271 D HN 0.308 nan 8.370 nan 0.000 0.455 272 Q N 0.743 120.436 119.800 -0.179 0.000 2.124 272 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 272 Q C 1.875 177.834 176.000 -0.068 0.000 0.977 272 Q CA 1.821 57.606 55.803 -0.030 0.000 0.850 272 Q CB -0.418 28.436 28.738 0.193 0.000 0.901 272 Q HN 0.210 nan 8.270 nan 0.000 0.429 273 A N -0.696 121.896 122.820 -0.380 0.000 1.873 273 A HA -0.107 4.213 4.320 0.000 0.000 0.215 273 A C 2.273 179.793 177.584 -0.107 0.000 1.186 273 A CA 1.573 53.327 52.037 -0.471 0.000 0.616 273 A CB -0.894 17.587 19.000 -0.865 0.000 0.823 273 A HN 0.256 nan 8.150 nan 0.000 0.442 274 V N 0.065 119.908 119.914 -0.118 0.000 2.287 274 V HA -0.286 3.834 4.120 0.000 0.000 0.248 274 V C 3.058 179.148 176.094 -0.008 0.000 1.053 274 V CA 2.043 64.316 62.300 -0.045 0.000 1.027 274 V CB -1.294 30.491 31.823 -0.064 0.000 0.646 274 V HN 0.615 nan 8.190 nan 0.000 0.447 275 A N -0.328 122.480 122.820 -0.021 0.000 1.978 275 A HA -0.249 4.071 4.320 0.000 0.000 0.220 275 A C 1.881 179.468 177.584 0.005 0.000 1.170 275 A CA 1.960 53.992 52.037 -0.007 0.000 0.636 275 A CB -0.543 18.450 19.000 -0.011 0.000 0.810 275 A HN 0.560 nan 8.150 nan 0.000 0.448 276 D N -1.156 119.268 120.400 0.040 0.000 2.347 276 D HA 0.186 4.826 4.640 0.000 0.000 0.215 276 D C 1.350 177.712 176.300 0.103 0.000 0.976 276 D CA 1.190 55.200 54.000 0.016 0.000 0.884 276 D CB -0.127 40.753 40.800 0.133 0.000 0.915 276 D HN 0.636 nan 8.370 nan 0.000 0.526 277 G N 0.535 109.419 108.800 0.140 0.000 2.142 277 G HA2 -0.267 3.693 3.960 0.000 0.000 0.225 277 G HA3 -0.267 3.693 3.960 0.000 0.000 0.225 277 G C 0.382 175.432 174.900 0.250 0.000 1.015 277 G CA 0.086 45.286 45.100 0.167 0.000 0.716 277 G HN 0.295 nan 8.290 nan 0.000 0.508 278 V N 0.610 120.684 119.914 0.266 0.000 2.763 278 V HA 0.097 4.218 4.120 0.000 0.000 0.306 278 V C 1.523 177.688 176.094 0.119 0.000 1.059 278 V CA 0.991 63.422 62.300 0.218 0.000 1.138 278 V CB 0.998 32.934 31.823 0.188 0.000 0.940 278 V HN 0.432 nan 8.190 nan 0.000 0.489 279 D N 2.991 123.443 120.400 0.087 0.000 2.213 279 D HA 0.084 4.724 4.640 0.000 0.000 0.205 279 D C 0.301 176.634 176.300 0.055 0.000 0.961 279 D CA 1.014 55.052 54.000 0.064 0.000 0.853 279 D CB 0.349 41.177 40.800 0.046 0.000 0.967 279 D HN 0.311 nan 8.370 nan 0.000 0.496 280 M N 0.203 119.835 119.600 0.053 0.000 2.569 280 M HA 0.415 4.895 4.480 0.000 0.000 0.279 280 M C -1.155 175.178 176.300 0.053 0.000 1.253 280 M CA -0.572 54.758 55.300 0.051 0.000 0.867 280 M CB 3.012 35.644 32.600 0.052 0.000 1.727 280 M HN -0.269 nan 8.290 nan 0.000 0.467 281 I N 0.542 121.141 120.570 0.050 0.000 2.498 281 I HA 0.409 4.579 4.170 0.000 0.000 0.290 281 I C -0.279 175.884 176.117 0.076 0.000 1.032 281 I CA -0.518 60.815 61.300 0.053 0.000 1.073 281 I CB 2.258 40.269 38.000 0.018 0.000 1.251 281 I HN 0.599 nan 8.210 nan 0.000 0.426 282 S N 7.263 123.025 115.700 0.103 0.000 2.478 282 S HA 0.682 5.152 4.470 0.000 0.000 0.312 282 S C -0.918 173.786 174.600 0.174 0.000 1.094 282 S CA -0.513 57.761 58.200 0.124 0.000 1.081 282 S CB 0.890 64.159 63.200 0.116 0.000 1.007 282 S HN 0.541 nan 8.310 nan 0.000 0.475 283 I N 4.038 124.722 120.570 0.189 0.000 2.500 283 I HA 0.392 4.562 4.170 0.000 0.000 0.286 283 I C -0.651 175.645 176.117 0.298 0.000 1.063 283 I CA -0.180 61.290 61.300 0.283 0.000 1.062 283 I CB 1.849 39.991 38.000 0.236 0.000 1.223 283 I HN 0.559 nan 8.210 nan 0.000 0.435 284 S N 6.947 122.876 115.700 0.381 0.000 3.208 284 S HA 0.440 4.910 4.470 0.000 0.000 0.195 284 S C -1.069 173.542 174.600 0.018 0.000 1.394 284 S CA -0.219 58.116 58.200 0.225 0.000 1.127 284 S CB -0.435 62.916 63.200 0.251 0.000 1.282 284 S HN 0.482 nan 8.310 nan 0.000 0.513 285 Y N -0.378 119.990 120.300 0.113 0.000 2.588 285 Y HA 0.716 5.266 4.550 0.000 0.000 0.343 285 Y C 0.398 176.269 175.900 -0.048 0.000 1.065 285 Y CA -0.964 57.144 58.100 0.013 0.000 1.038 285 Y CB 2.157 40.691 38.460 0.122 0.000 1.297 285 Y HN 0.311 nan 8.280 nan 0.000 0.467 286 G N 0.653 109.406 108.800 -0.078 0.000 2.732 286 G HA2 0.561 4.521 3.960 0.000 0.000 0.296 286 G HA3 0.561 4.521 3.960 0.000 0.000 0.296 286 G C -2.542 172.136 174.900 -0.371 0.000 1.448 286 G CA -0.688 44.350 45.100 -0.104 0.000 0.911 286 G HN 0.358 nan 8.290 nan 0.000 0.528 287 Y N 0.098 120.388 120.300 -0.017 0.000 2.485 287 Y HA 0.761 5.311 4.550 0.000 0.000 0.345 287 Y C 0.730 176.467 175.900 -0.273 0.000 0.998 287 Y CA -0.838 57.194 58.100 -0.114 0.000 1.059 287 Y CB 2.469 40.875 38.460 -0.089 0.000 1.234 287 Y HN 0.467 nan 8.280 nan 0.000 0.461 288 R N 0.648 120.904 120.500 -0.407 0.000 2.902 288 R HA 0.624 4.964 4.340 0.000 0.000 0.258 288 R C -1.016 174.411 176.300 -1.455 0.000 1.071 288 R CA -0.933 54.466 56.100 -1.168 0.000 1.024 288 R CB 1.121 30.578 30.300 -1.405 0.000 1.184 288 R HN 0.784 nan 8.270 nan 0.000 0.492 289 F N -0.019 118.572 119.950 -2.265 0.000 2.844 289 F HA -0.217 4.310 4.527 0.000 0.000 0.288 289 F C 0.069 175.306 175.800 -0.937 0.000 0.732 289 F CA -0.051 56.923 58.000 -1.710 0.000 1.378 289 F CB -1.246 37.334 39.000 -0.700 0.000 1.597 289 F HN 0.297 nan 8.300 nan 0.000 0.376 290 I N -1.367 118.831 120.570 -0.620 0.000 2.686 290 I HA 0.665 4.835 4.170 0.000 0.000 0.295 290 I C -2.706 173.423 176.117 0.020 0.000 1.114 290 I CA -2.644 58.549 61.300 -0.178 0.000 1.038 290 I CB 1.852 39.747 38.000 -0.175 0.000 1.238 290 I HN -0.304 nan 8.210 nan 0.000 0.420 291 P HA 0.208 nan 4.420 nan 0.000 0.270 291 P C 1.224 178.301 177.300 -0.371 0.000 1.223 291 P CA -0.336 62.613 63.100 -0.251 0.000 0.785 291 P CB 1.408 32.689 31.700 -0.698 0.000 0.923 292 L N 1.293 122.390 121.223 -0.210 0.000 2.051 292 L HA -0.246 4.094 4.340 0.000 0.000 0.214 292 L C 2.367 179.139 176.870 -0.163 0.000 1.076 292 L CA 2.090 56.898 54.840 -0.054 0.000 0.758 292 L CB -1.107 41.072 42.059 0.201 0.000 0.890 292 L HN 0.518 nan 8.230 nan 0.000 0.433 293 Y N -1.365 118.804 120.300 -0.219 0.000 2.578 293 Y HA 0.054 4.604 4.550 0.000 0.000 0.297 293 Y C 1.508 177.317 175.900 -0.151 0.000 1.176 293 Y CA -0.011 57.937 58.100 -0.254 0.000 1.315 293 Y CB -0.633 37.576 38.460 -0.419 0.000 1.031 293 Y HN 0.204 nan 8.280 nan 0.000 0.524 294 E N -0.140 119.926 120.200 -0.224 0.000 2.601 294 E HA -0.001 4.350 4.350 0.000 0.000 0.219 294 E C -0.378 176.144 176.600 -0.129 0.000 0.964 294 E CA -0.093 56.230 56.400 -0.128 0.000 1.050 294 E CB 0.446 30.057 29.700 -0.149 0.000 1.068 294 E HN 0.248 nan 8.360 nan 0.000 0.496 295 D N 0.943 121.285 120.400 -0.097 0.000 2.411 295 D HA 0.186 4.826 4.640 0.000 0.000 0.225 295 D C 0.923 177.206 176.300 -0.028 0.000 1.156 295 D CA -0.051 53.923 54.000 -0.044 0.000 0.874 295 D CB 1.176 41.998 40.800 0.037 0.000 1.034 295 D HN 0.083 nan 8.370 nan 0.000 0.502 296 A N 4.787 127.547 122.820 -0.100 0.000 1.859 296 A HA -0.212 4.108 4.320 0.000 0.000 0.217 296 A C 2.251 179.816 177.584 -0.032 0.000 1.198 296 A CA 1.214 53.188 52.037 -0.105 0.000 0.629 296 A CB -0.548 18.325 19.000 -0.210 0.000 0.830 296 A HN 0.749 nan 8.150 nan 0.000 0.446 297 I N -0.825 119.762 120.570 0.029 0.000 2.286 297 I HA -0.214 3.956 4.170 0.000 0.000 0.248 297 I C 2.811 179.003 176.117 0.126 0.000 1.115 297 I CA 1.453 62.792 61.300 0.064 0.000 1.392 297 I CB -0.268 37.805 38.000 0.123 0.000 1.065 297 I HN 0.403 nan 8.210 nan 0.000 0.418 298 S N 0.963 116.766 115.700 0.173 0.000 2.355 298 S HA -0.114 4.356 4.470 0.000 0.000 0.222 298 S C 2.073 176.918 174.600 0.409 0.000 1.031 298 S CA 1.150 59.566 58.200 0.360 0.000 0.993 298 S CB -0.230 63.163 63.200 0.321 0.000 0.859 298 S HN 0.291 nan 8.310 nan 0.000 0.453 299 I N 1.622 122.298 120.570 0.176 0.000 2.118 299 I HA -0.253 3.917 4.170 0.000 0.000 0.241 299 I C 2.767 178.901 176.117 0.029 0.000 1.070 299 I CA 1.441 62.768 61.300 0.046 0.000 1.327 299 I CB -0.609 37.372 38.000 -0.031 0.000 1.034 299 I HN 0.375 nan 8.210 nan 0.000 0.405 300 A N -0.060 122.770 122.820 0.017 0.000 1.930 300 A HA -0.169 4.151 4.320 0.000 0.000 0.217 300 A C 2.474 180.068 177.584 0.016 0.000 1.175 300 A CA 2.044 54.068 52.037 -0.022 0.000 0.627 300 A CB -0.638 18.316 19.000 -0.077 0.000 0.815 300 A HN 0.406 nan 8.150 nan 0.000 0.443 301 S N -1.068 114.699 115.700 0.111 0.000 2.368 301 S HA -0.130 4.340 4.470 0.000 0.000 0.225 301 S C 1.634 176.271 174.600 0.061 0.000 1.030 301 S CA 1.317 59.614 58.200 0.162 0.000 0.999 301 S CB -0.563 62.840 63.200 0.338 0.000 0.844 301 S HN 0.598 nan 8.310 nan 0.000 0.459 302 F N 2.488 122.272 119.950 -0.277 0.000 2.087 302 F HA -0.184 4.343 4.527 0.000 0.000 0.299 302 F C 2.350 177.897 175.800 -0.422 0.000 1.100 302 F CA 1.525 59.049 58.000 -0.795 0.000 1.226 302 F CB -0.838 37.531 39.000 -1.052 0.000 0.983 302 F HN 0.267 nan 8.300 nan 0.000 0.479 303 G N -0.676 108.114 108.800 -0.017 0.000 2.421 303 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 303 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 303 G C 1.797 176.632 174.900 -0.107 0.000 1.171 303 G CA 0.835 45.912 45.100 -0.039 0.000 0.775 303 G HN 0.612 nan 8.290 nan 0.000 0.543 304 A N 0.405 123.165 122.820 -0.100 0.000 1.883 304 A HA -0.054 4.266 4.320 0.000 0.000 0.217 304 A C 2.351 179.855 177.584 -0.134 0.000 1.186 304 A CA 2.413 54.395 52.037 -0.091 0.000 0.624 304 A CB -0.430 18.536 19.000 -0.056 0.000 0.822 304 A HN 0.416 nan 8.150 nan 0.000 0.444 305 M N -0.833 118.633 119.600 -0.223 0.000 2.117 305 M HA -0.113 4.367 4.480 0.000 0.000 0.262 305 M C 1.862 177.970 176.300 -0.320 0.000 1.065 305 M CA 1.767 56.874 55.300 -0.320 0.000 1.114 305 M CB -0.470 31.790 32.600 -0.567 0.000 1.361 305 M HN 0.309 nan 8.290 nan 0.000 0.408 306 M N 0.189 119.563 119.600 -0.376 0.000 2.260 306 M HA -0.180 4.300 4.480 0.000 0.000 0.261 306 M C 1.045 177.276 176.300 -0.116 0.000 1.066 306 M CA 1.551 56.701 55.300 -0.249 0.000 1.082 306 M CB -1.128 31.359 32.600 -0.189 0.000 1.388 306 M HN 0.303 nan 8.290 nan 0.000 0.419 307 K N -0.435 119.907 120.400 -0.098 0.000 2.514 307 K HA 0.375 4.695 4.320 0.000 0.000 0.207 307 K C 0.825 177.409 176.600 -0.028 0.000 1.035 307 K CA 0.382 56.641 56.287 -0.046 0.000 1.113 307 K CB 0.449 32.928 32.500 -0.035 0.000 0.846 307 K HN 0.425 nan 8.250 nan 0.000 0.491 308 G N 1.222 109.998 108.800 -0.039 0.000 2.143 308 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 308 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 308 G C 0.011 174.914 174.900 0.005 0.000 0.991 308 G CA -0.016 45.081 45.100 -0.006 0.000 0.689 308 G HN 0.170 nan 8.290 nan 0.000 0.522 309 V N 1.205 121.109 119.914 -0.016 0.000 2.347 309 V HA 0.620 4.740 4.120 0.000 0.000 0.280 309 V C 0.534 176.624 176.094 -0.006 0.000 1.021 309 V CA -0.858 61.442 62.300 0.001 0.000 0.847 309 V CB 1.514 33.336 31.823 -0.002 0.000 0.990 309 V HN 0.432 nan 8.190 nan 0.000 0.444 310 L N 6.727 127.962 121.223 0.019 0.000 2.397 310 L HA 0.491 4.831 4.340 0.000 0.000 0.271 310 L C -0.191 176.699 176.870 0.033 0.000 1.148 310 L CA 0.580 55.435 54.840 0.025 0.000 0.825 310 L CB 1.405 43.491 42.059 0.046 0.000 1.117 310 L HN 0.430 nan 8.230 nan 0.000 0.456 311 V N 4.328 124.265 119.914 0.039 0.000 2.417 311 V HA 0.457 4.577 4.120 0.000 0.000 0.291 311 V C -0.102 176.029 176.094 0.062 0.000 1.024 311 V CA -0.468 61.863 62.300 0.051 0.000 0.861 311 V CB 1.588 33.446 31.823 0.057 0.000 0.985 311 V HN 0.880 nan 8.190 nan 0.000 0.436 312 S N 3.896 119.638 115.700 0.071 0.000 2.442 312 S HA 0.835 5.305 4.470 0.000 0.000 0.297 312 S C 0.005 174.659 174.600 0.090 0.000 1.131 312 S CA -0.384 57.862 58.200 0.076 0.000 1.092 312 S CB 1.474 64.722 63.200 0.079 0.000 0.998 312 S HN 1.034 nan 8.310 nan 0.000 0.478 313 A N 2.482 125.353 122.820 0.085 0.000 2.498 313 A HA 0.802 5.122 4.320 0.000 0.000 0.298 313 A C -0.037 177.597 177.584 0.084 0.000 1.075 313 A CA -0.908 51.188 52.037 0.098 0.000 0.714 313 A CB 1.122 20.178 19.000 0.094 0.000 1.299 313 A HN 0.786 nan 8.150 nan 0.000 0.407 314 S N 0.668 116.421 115.700 0.089 0.000 2.576 314 S HA 0.466 4.936 4.470 0.000 0.000 0.276 314 S C 1.033 175.664 174.600 0.053 0.000 1.339 314 S CA -0.005 58.237 58.200 0.070 0.000 1.039 314 S CB 1.434 64.673 63.200 0.065 0.000 0.902 314 S HN 1.720 nan 8.310 nan 0.000 0.516 315 A N 2.235 125.082 122.820 0.045 0.000 2.167 315 A HA 0.528 4.848 4.320 0.000 0.000 0.214 315 A C 1.368 178.969 177.584 0.029 0.000 1.151 315 A CA 0.510 52.568 52.037 0.035 0.000 0.735 315 A CB -1.350 17.670 19.000 0.032 0.000 0.802 315 A HN 2.250 nan 8.150 nan 0.000 0.467 316 G N -1.079 107.736 108.800 0.024 0.000 2.663 316 G HA2 -0.099 3.861 3.960 0.000 0.000 0.686 316 G HA3 -0.099 3.861 3.960 0.000 0.000 0.686 316 G C -0.494 174.415 174.900 0.015 0.000 1.288 316 G CA -0.190 44.915 45.100 0.009 0.000 0.836 316 G HN 0.286 nan 8.290 nan 0.000 0.584 317 N N 0.082 118.787 118.700 0.009 0.000 2.416 317 N HA 0.133 4.873 4.740 0.000 0.000 0.267 317 N C 0.961 176.486 175.510 0.024 0.000 1.294 317 N CA -0.355 52.706 53.050 0.018 0.000 0.891 317 N CB 0.722 39.217 38.487 0.014 0.000 1.238 317 N HN 0.337 nan 8.380 nan 0.000 0.508 318 R N 0.485 121.002 120.500 0.029 0.000 2.466 318 R HA 0.241 4.581 4.340 0.000 0.000 0.279 318 R C 1.067 177.397 176.300 0.050 0.000 0.976 318 R CA -0.389 55.737 56.100 0.043 0.000 1.081 318 R CB -0.270 30.061 30.300 0.052 0.000 1.215 318 R HN 0.131 nan 8.270 nan 0.000 0.546 319 G N 1.934 110.760 108.800 0.043 0.000 2.716 319 G HA2 0.094 4.054 3.960 0.000 0.000 0.251 319 G HA3 0.094 4.054 3.960 0.000 0.000 0.251 319 G C -1.568 173.359 174.900 0.045 0.000 1.224 319 G CA -0.579 44.547 45.100 0.043 0.000 0.891 319 G HN 0.029 nan 8.290 nan 0.000 0.561 320 P HA 0.175 nan 4.420 nan 0.000 0.274 320 P C 0.926 178.247 177.300 0.036 0.000 1.352 320 P CA -0.001 63.123 63.100 0.039 0.000 0.947 320 P CB 0.421 32.143 31.700 0.037 0.000 1.437 321 G N 1.151 109.977 108.800 0.043 0.000 2.559 321 G HA2 0.125 4.085 3.960 0.000 0.000 0.235 321 G HA3 0.125 4.085 3.960 0.000 0.000 0.235 321 G C -0.084 174.837 174.900 0.035 0.000 1.266 321 G CA -0.472 44.655 45.100 0.044 0.000 0.847 321 G HN 0.268 nan 8.290 nan 0.000 0.583 322 I N 0.658 121.243 120.570 0.026 0.000 2.752 322 I HA 0.305 4.475 4.170 0.000 0.000 0.287 322 I C 1.423 177.538 176.117 -0.003 0.000 1.188 322 I CA 1.246 62.549 61.300 0.005 0.000 1.427 322 I CB 0.448 38.446 38.000 -0.003 0.000 1.365 322 I HN 1.005 nan 8.210 nan 0.000 0.585 323 G N 4.458 113.236 108.800 -0.037 0.000 2.305 323 G HA2 -0.310 3.650 3.960 0.000 0.000 0.287 323 G HA3 -0.310 3.650 3.960 0.000 0.000 0.287 323 G C 0.641 175.520 174.900 -0.035 0.000 1.036 323 G CA 0.716 45.768 45.100 -0.081 0.000 0.887 323 G HN 0.957 nan 8.290 nan 0.000 0.505 324 S N -1.683 114.025 115.700 0.013 0.000 2.556 324 S HA 0.462 4.932 4.470 0.000 0.000 0.216 324 S C 1.069 175.707 174.600 0.063 0.000 0.970 324 S CA 0.494 58.734 58.200 0.067 0.000 0.912 324 S CB 0.137 63.377 63.200 0.068 0.000 0.790 324 S HN 1.467 nan 8.310 nan 0.000 0.504 325 L N 1.611 122.847 121.223 0.023 0.000 2.456 325 L HA 0.581 4.921 4.340 0.000 0.000 0.257 325 L C -0.097 176.825 176.870 0.087 0.000 1.162 325 L CA -0.773 54.087 54.840 0.032 0.000 0.808 325 L CB 0.012 42.072 42.059 0.002 0.000 1.136 325 L HN 0.345 nan 8.230 nan 0.000 0.466 326 N N -0.771 117.982 118.700 0.088 0.000 2.653 326 N HA 0.371 5.112 4.740 0.000 0.000 0.294 326 N C -0.715 174.842 175.510 0.080 0.000 1.305 326 N CA -0.665 52.469 53.050 0.141 0.000 0.827 326 N CB 0.944 39.494 38.487 0.106 0.000 1.415 326 N HN 0.691 nan 8.380 nan 0.000 0.546 327 N N -1.518 117.237 118.700 0.093 0.000 2.708 327 N HA -0.132 4.608 4.740 0.000 0.000 0.251 327 N C 0.023 175.521 175.510 -0.019 0.000 1.123 327 N CA 1.058 54.136 53.050 0.046 0.000 0.739 327 N CB -1.486 37.034 38.487 0.055 0.000 1.113 327 N HN 0.824 nan 8.380 nan 0.000 0.561 328 G N -0.263 108.518 108.800 -0.031 0.000 3.316 328 G HA2 0.335 4.296 3.960 0.000 0.000 0.255 328 G HA3 0.335 4.296 3.960 0.000 0.000 0.255 328 G C -0.031 174.762 174.900 -0.179 0.000 0.880 328 G CA 0.016 45.062 45.100 -0.091 0.000 1.956 328 G HN 0.158 nan 8.290 nan 0.000 0.634 329 S N 0.658 116.179 115.700 -0.298 0.000 2.501 329 S HA 0.417 4.887 4.470 0.000 0.000 0.301 329 S C -1.535 172.650 174.600 -0.692 0.000 1.096 329 S CA -1.031 56.775 58.200 -0.658 0.000 1.063 329 S CB 2.556 65.176 63.200 -0.967 0.000 1.042 329 S HN 0.063 nan 8.310 nan 0.000 0.494 330 P HA -0.068 nan 4.420 nan 0.000 0.218 330 P C 0.328 177.629 177.300 0.002 0.000 1.146 330 P CA 0.998 63.877 63.100 -0.368 0.000 0.813 330 P CB 0.004 31.518 31.700 -0.311 0.000 0.778 331 W N -1.837 119.476 121.300 0.022 0.000 3.194 331 W HA 0.534 5.194 4.660 0.000 0.000 0.408 331 W C -0.253 176.204 176.519 -0.104 0.000 1.072 331 W CA -0.535 56.698 57.345 -0.186 0.000 1.953 331 W CB -0.823 28.358 29.460 -0.466 0.000 1.091 331 W HN -0.237 nan 8.180 nan 0.000 0.699 332 I N 1.826 122.360 120.570 -0.061 0.000 2.647 332 I HA 0.239 4.409 4.170 0.000 0.000 0.295 332 I C -0.946 175.188 176.117 0.029 0.000 1.078 332 I CA -1.519 59.776 61.300 -0.008 0.000 1.048 332 I CB 2.434 40.399 38.000 -0.059 0.000 1.239 332 I HN -0.255 nan 8.210 nan 0.000 0.421 333 L N 6.680 127.931 121.223 0.048 0.000 2.312 333 L HA 0.318 4.658 4.340 0.000 0.000 0.287 333 L C -0.403 176.496 176.870 0.048 0.000 1.091 333 L CA 0.053 54.926 54.840 0.054 0.000 0.846 333 L CB 0.490 42.580 42.059 0.053 0.000 1.219 333 L HN 0.679 nan 8.230 nan 0.000 0.439 334 C N 6.345 125.671 119.300 0.043 0.000 2.281 334 C HA 0.627 5.087 4.460 0.000 0.000 0.336 334 C C 0.027 175.042 174.990 0.042 0.000 1.217 334 C CA -0.622 58.417 59.018 0.035 0.000 1.730 334 C CB -0.448 27.301 27.740 0.014 0.000 2.338 334 C HN 0.624 nan 8.230 nan 0.000 0.521 335 V N 7.015 126.959 119.914 0.050 0.000 2.394 335 V HA 0.684 4.804 4.120 0.000 0.000 0.282 335 V C 0.763 176.889 176.094 0.055 0.000 1.031 335 V CA -0.227 62.106 62.300 0.054 0.000 0.881 335 V CB 1.113 32.976 31.823 0.068 0.000 0.982 335 V HN 1.070 nan 8.190 nan 0.000 0.451 336 A N 3.483 126.335 122.820 0.053 0.000 2.256 336 A HA 0.805 5.125 4.320 0.000 0.000 0.318 336 A C 0.130 177.756 177.584 0.070 0.000 1.103 336 A CA -0.455 51.616 52.037 0.057 0.000 0.860 336 A CB 1.413 20.446 19.000 0.054 0.000 1.182 336 A HN 0.772 nan 8.150 nan 0.000 0.501 337 S N -0.584 115.156 115.700 0.067 0.000 2.449 337 S HA 0.639 5.109 4.470 0.000 0.000 0.310 337 S C 0.055 174.698 174.600 0.073 0.000 1.096 337 S CA 0.059 58.299 58.200 0.066 0.000 1.095 337 S CB 0.648 63.871 63.200 0.039 0.000 1.007 337 S HN 1.392 nan 8.310 nan 0.000 0.474 338 G N 2.739 111.601 108.800 0.103 0.000 2.453 338 G HA2 0.475 4.435 3.960 0.000 0.000 0.323 338 G HA3 0.475 4.435 3.960 0.000 0.000 0.323 338 G C -0.839 174.103 174.900 0.071 0.000 1.198 338 G CA -0.613 44.572 45.100 0.141 0.000 0.959 338 G HN 0.834 nan 8.290 nan 0.000 0.482 339 H N -0.335 118.757 119.070 0.036 0.000 2.690 339 H HA 0.250 4.806 4.556 0.000 0.000 0.365 339 H C 0.959 176.232 175.328 -0.092 0.000 1.142 339 H CA 0.653 56.690 56.048 -0.018 0.000 1.417 339 H CB 1.533 31.265 29.762 -0.050 0.000 1.446 339 H HN 0.643 nan 8.280 nan 0.000 0.599 340 T N -1.611 112.871 114.554 -0.119 0.000 2.920 340 T HA 0.011 4.362 4.350 0.000 0.000 0.292 340 T C 0.846 175.292 174.700 -0.423 0.000 1.093 340 T CA -0.579 61.156 62.100 -0.609 0.000 0.944 340 T CB 0.536 68.948 68.868 -0.759 0.000 1.605 340 T HN 0.631 nan 8.240 nan 0.000 0.590 341 D N -1.599 118.472 120.400 -0.550 0.000 2.342 341 D HA 0.099 4.739 4.640 0.000 0.000 0.221 341 D C 0.590 176.770 176.300 -0.200 0.000 1.101 341 D CA -0.391 53.477 54.000 -0.221 0.000 0.837 341 D CB -0.200 40.563 40.800 -0.062 0.000 0.938 341 D HN 0.432 nan 8.370 nan 0.000 0.508 342 R N -0.035 120.319 120.500 -0.243 0.000 2.404 342 R HA 0.490 4.831 4.340 0.000 0.000 0.291 342 R C -0.826 175.277 176.300 -0.328 0.000 1.025 342 R CA -0.140 55.773 56.100 -0.311 0.000 0.991 342 R CB 1.160 31.265 30.300 -0.324 0.000 1.053 342 R HN 0.065 nan 8.270 nan 0.000 0.479 343 T N 2.866 117.176 114.554 -0.406 0.000 2.883 343 T HA 0.586 4.936 4.350 0.000 0.000 0.301 343 T C -1.618 172.745 174.700 -0.562 0.000 1.158 343 T CA -0.515 61.403 62.100 -0.302 0.000 1.007 343 T CB 0.724 69.625 68.868 0.056 0.000 1.186 343 T HN 0.394 nan 8.240 nan 0.000 0.499 344 F N 1.677 121.539 119.950 -0.147 0.000 2.507 344 F HA 0.759 5.286 4.527 0.000 0.000 0.325 344 F C 0.373 176.015 175.800 -0.264 0.000 1.116 344 F CA -0.954 56.870 58.000 -0.295 0.000 0.930 344 F CB 2.092 40.660 39.000 -0.720 0.000 1.146 344 F HN 0.693 nan 8.300 nan 0.000 0.447 345 A N 1.668 124.616 122.820 0.213 0.000 2.355 345 A HA 0.768 5.089 4.320 0.000 0.000 0.317 345 A C -0.212 177.433 177.584 0.101 0.000 1.094 345 A CA -0.760 51.386 52.037 0.181 0.000 0.764 345 A CB 1.098 20.338 19.000 0.400 0.000 1.230 345 A HN 0.940 nan 8.150 nan 0.000 0.448 346 G N 1.580 110.372 108.800 -0.014 0.000 2.655 346 G HA2 0.482 4.442 3.960 0.000 0.000 0.334 346 G HA3 0.482 4.442 3.960 0.000 0.000 0.334 346 G C -0.077 174.742 174.900 -0.134 0.000 1.099 346 G CA -0.161 44.811 45.100 -0.213 0.000 1.075 346 G HN 0.648 nan 8.290 nan 0.000 0.463 347 T N 2.587 117.072 114.554 -0.115 0.000 2.867 347 T HA 0.111 4.461 4.350 0.000 0.000 0.297 347 T C 0.070 174.690 174.700 -0.133 0.000 0.989 347 T CA 0.318 62.366 62.100 -0.086 0.000 1.159 347 T CB 0.957 69.796 68.868 -0.049 0.000 0.928 347 T HN 0.363 nan 8.240 nan 0.000 0.538 348 L N 4.949 126.112 121.223 -0.100 0.000 2.287 348 L HA 0.501 4.842 4.340 0.000 0.000 0.287 348 L C -0.189 176.613 176.870 -0.115 0.000 1.022 348 L CA 0.062 54.837 54.840 -0.108 0.000 0.814 348 L CB 1.190 43.205 42.059 -0.073 0.000 1.217 348 L HN 0.559 nan 8.230 nan 0.000 0.420 349 T N 5.966 120.443 114.554 -0.129 0.000 2.792 349 T HA 0.597 4.947 4.350 0.000 0.000 0.280 349 T C -0.298 174.292 174.700 -0.184 0.000 0.990 349 T CA -0.420 61.596 62.100 -0.139 0.000 0.960 349 T CB 1.130 69.932 68.868 -0.109 0.000 0.939 349 T HN 0.293 nan 8.240 nan 0.000 0.439 350 L N 1.808 122.868 121.223 -0.272 0.000 2.454 350 L HA 0.526 4.866 4.340 0.000 0.000 0.256 350 L C 1.936 178.597 176.870 -0.349 0.000 1.136 350 L CA 0.041 54.602 54.840 -0.466 0.000 0.804 350 L CB 0.143 41.649 42.059 -0.922 0.000 1.181 350 L HN 0.819 nan 8.230 nan 0.000 0.469 351 G N -0.066 108.562 108.800 -0.287 0.000 2.535 351 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 351 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 351 G C 0.756 175.698 174.900 0.070 0.000 1.122 351 G CA 0.875 45.993 45.100 0.030 0.000 0.769 351 G HN 0.881 nan 8.290 nan 0.000 0.549 352 N N -1.313 117.383 118.700 -0.008 0.000 2.268 352 N HA 0.302 5.042 4.740 0.000 0.000 0.204 352 N C 1.464 176.965 175.510 -0.015 0.000 1.124 352 N CA 0.517 53.620 53.050 0.088 0.000 0.838 352 N CB 0.313 38.946 38.487 0.242 0.000 0.994 352 N HN 0.221 nan 8.380 nan 0.000 0.489 353 G N 0.800 109.557 108.800 -0.071 0.000 2.217 353 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 353 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 353 G C -0.082 174.765 174.900 -0.088 0.000 0.990 353 G CA 0.081 45.143 45.100 -0.064 0.000 0.627 353 G HN 0.338 nan 8.290 nan 0.000 0.522 354 L N 1.567 122.714 121.223 -0.127 0.000 2.513 354 L HA 0.561 4.901 4.340 0.000 0.000 0.272 354 L C 0.527 177.321 176.870 -0.127 0.000 1.187 354 L CA 0.595 55.361 54.840 -0.123 0.000 0.895 354 L CB 0.546 42.517 42.059 -0.148 0.000 1.147 354 L HN 0.296 nan 8.230 nan 0.000 0.483 355 K N 6.214 126.558 120.400 -0.094 0.000 2.413 355 K HA 0.592 4.912 4.320 0.000 0.000 0.257 355 K C -1.441 175.110 176.600 -0.081 0.000 0.946 355 K CA -0.502 55.732 56.287 -0.088 0.000 0.823 355 K CB 0.808 33.264 32.500 -0.073 0.000 1.109 355 K HN 0.680 nan 8.250 nan 0.000 0.427 356 I N 3.833 124.355 120.570 -0.080 0.000 2.466 356 I HA 0.318 4.488 4.170 0.000 0.000 0.289 356 I C -0.096 175.985 176.117 -0.061 0.000 1.026 356 I CA -0.906 60.355 61.300 -0.065 0.000 1.078 356 I CB 1.948 39.919 38.000 -0.049 0.000 1.249 356 I HN 0.511 nan 8.210 nan 0.000 0.429 357 R N 5.278 125.733 120.500 -0.074 0.000 2.608 357 R HA 0.361 4.701 4.340 0.000 0.000 0.277 357 R C 0.120 176.420 176.300 0.001 0.000 1.341 357 R CA -0.123 55.928 56.100 -0.081 0.000 1.199 357 R CB 0.187 30.366 30.300 -0.201 0.000 1.156 357 R HN 0.897 nan 8.270 nan 0.000 0.558 358 G N 2.166 110.997 108.800 0.052 0.000 2.510 358 G HA2 0.031 3.991 3.960 0.000 0.000 0.280 358 G HA3 0.031 3.991 3.960 0.000 0.000 0.280 358 G C -1.195 173.861 174.900 0.260 0.000 1.386 358 G CA -0.660 44.535 45.100 0.158 0.000 1.047 358 G HN 0.605 nan 8.290 nan 0.000 0.527 359 W N 0.111 121.507 121.300 0.159 0.000 2.573 359 W HA 0.666 5.326 4.660 0.000 0.000 0.326 359 W C -0.845 175.737 176.519 0.105 0.000 1.049 359 W CA -0.809 56.648 57.345 0.186 0.000 1.220 359 W CB 1.707 31.350 29.460 0.305 0.000 1.373 359 W HN 0.546 nan 8.180 nan 0.000 0.507 360 S N 4.951 120.264 115.700 -0.645 0.000 2.543 360 S HA 0.521 4.991 4.470 0.000 0.000 0.274 360 S C -0.818 173.149 174.600 -1.055 0.000 1.149 360 S CA -0.567 57.133 58.200 -0.833 0.000 0.866 360 S CB 1.151 64.205 63.200 -0.244 0.000 1.111 360 S HN 0.586 nan 8.310 nan 0.000 0.457 361 L N 3.072 123.545 121.223 -1.250 0.000 3.439 361 L HA 0.438 4.778 4.340 0.000 0.000 0.313 361 L C -0.348 176.252 176.870 -0.450 0.000 1.292 361 L CA -0.321 53.915 54.840 -1.006 0.000 1.020 361 L CB 0.361 41.989 42.059 -0.719 0.000 1.424 361 L HN 0.716 nan 8.230 nan 0.000 0.612 362 F N 4.735 124.430 119.950 -0.424 0.000 2.593 362 F HA 0.070 4.597 4.527 0.000 0.000 0.393 362 F C -1.395 174.411 175.800 0.010 0.000 1.037 362 F CA -1.304 56.618 58.000 -0.130 0.000 1.195 362 F CB 0.646 39.439 39.000 -0.345 0.000 1.034 362 F HN -0.017 nan 8.300 nan 0.000 0.552 363 P HA 0.273 nan 4.420 nan 0.000 0.235 363 P C -1.032 175.933 177.300 -0.558 0.000 1.725 363 P CA 0.381 63.149 63.100 -0.554 0.000 0.894 363 P CB -0.148 30.930 31.700 -1.035 0.000 1.704 364 A N -0.071 122.446 122.820 -0.505 0.000 2.586 364 A HA 0.489 4.809 4.320 0.000 0.000 0.291 364 A C -0.670 176.988 177.584 0.123 0.000 1.062 364 A CA -0.922 51.017 52.037 -0.163 0.000 0.666 364 A CB 0.818 19.706 19.000 -0.187 0.000 1.281 364 A HN 0.011 nan 8.150 nan 0.000 0.421 365 R N 1.123 121.705 120.500 0.137 0.000 4.164 365 R HA 0.461 4.801 4.340 0.000 0.000 0.195 365 R C 0.438 176.903 176.300 0.276 0.000 1.712 365 R CA 0.525 56.750 56.100 0.208 0.000 1.457 365 R CB -0.765 29.614 30.300 0.131 0.000 1.387 365 R HN 1.061 nan 8.270 nan 0.000 0.785 366 A N 2.210 125.201 122.820 0.284 0.000 2.520 366 A HA 0.029 4.349 4.320 0.000 0.000 0.235 366 A C -0.588 177.219 177.584 0.372 0.000 1.065 366 A CA 0.016 52.159 52.037 0.176 0.000 0.764 366 A CB 0.071 18.823 19.000 -0.414 0.000 1.002 366 A HN 0.670 nan 8.150 nan 0.000 0.502 367 F N 3.504 123.534 119.950 0.134 0.000 2.325 367 F HA 0.484 5.011 4.527 0.000 0.000 0.369 367 F C -0.205 175.657 175.800 0.104 0.000 1.095 367 F CA -0.887 57.186 58.000 0.121 0.000 1.082 367 F CB 1.498 40.544 39.000 0.076 0.000 1.289 367 F HN 0.460 nan 8.300 nan 0.000 0.462 368 V N 7.566 127.316 119.914 -0.274 0.000 2.380 368 V HA 0.636 4.756 4.120 0.000 0.000 0.286 368 V C -1.400 174.443 176.094 -0.419 0.000 1.015 368 V CA -0.399 61.715 62.300 -0.308 0.000 0.834 368 V CB 1.193 32.986 31.823 -0.048 0.000 1.009 368 V HN 0.861 nan 8.190 nan 0.000 0.428 369 R N 4.257 124.415 120.500 -0.570 0.000 2.575 369 R HA 0.433 4.773 4.340 0.000 0.000 0.293 369 R C -0.684 175.485 176.300 -0.219 0.000 0.983 369 R CA -0.232 55.622 56.100 -0.410 0.000 0.887 369 R CB 1.431 31.399 30.300 -0.552 0.000 1.184 369 R HN 0.833 nan 8.270 nan 0.000 0.445 370 D N 1.523 121.849 120.400 -0.123 0.000 2.692 370 D HA -0.155 4.485 4.640 0.000 0.000 0.233 370 D C -1.011 175.262 176.300 -0.044 0.000 1.172 370 D CA 1.260 55.225 54.000 -0.057 0.000 0.636 370 D CB -0.759 40.025 40.800 -0.027 0.000 1.028 370 D HN 0.384 nan 8.370 nan 0.000 0.419 371 S N 0.308 115.975 115.700 -0.056 0.000 2.578 371 S HA 0.477 4.947 4.470 0.000 0.000 0.283 371 S C -2.199 172.402 174.600 0.001 0.000 1.195 371 S CA -1.212 56.969 58.200 -0.031 0.000 1.050 371 S CB 1.834 65.006 63.200 -0.047 0.000 1.012 371 S HN -0.034 nan 8.310 nan 0.000 0.511 372 P HA 0.136 nan 4.420 nan 0.000 0.263 372 P C -1.112 176.207 177.300 0.032 0.000 1.195 372 P CA -0.077 63.038 63.100 0.026 0.000 0.762 372 P CB 0.259 31.970 31.700 0.017 0.000 0.799 373 V N 5.369 125.318 119.914 0.059 0.000 2.483 373 V HA 0.508 4.628 4.120 0.000 0.000 0.295 373 V C 0.531 176.667 176.094 0.069 0.000 1.035 373 V CA -0.626 61.714 62.300 0.067 0.000 0.896 373 V CB 1.390 33.278 31.823 0.108 0.000 0.986 373 V HN 0.426 nan 8.190 nan 0.000 0.447 374 I N 1.930 122.538 120.570 0.064 0.000 2.569 374 I HA 0.682 4.852 4.170 0.000 0.000 0.296 374 I C -1.640 174.557 176.117 0.134 0.000 1.028 374 I CA -0.928 60.415 61.300 0.072 0.000 1.082 374 I CB 2.185 40.201 38.000 0.027 0.000 1.264 374 I HN 0.625 nan 8.210 nan 0.000 0.429 375 Y N 5.851 126.149 120.300 -0.002 0.000 2.363 375 Y HA 0.512 5.062 4.550 0.000 0.000 0.325 375 Y C -1.324 174.574 175.900 -0.003 0.000 0.984 375 Y CA -0.813 57.287 58.100 -0.001 0.000 1.248 375 Y CB 1.000 39.465 38.460 0.008 0.000 1.116 375 Y HN 0.743 nan 8.280 nan 0.000 0.470 376 N N 5.888 124.301 118.700 -0.478 0.000 2.573 376 N HA 0.200 4.941 4.740 0.000 0.000 0.262 376 N C 0.515 175.754 175.510 -0.451 0.000 1.029 376 N CA -0.310 52.501 53.050 -0.398 0.000 0.882 376 N CB 1.113 39.494 38.487 -0.177 0.000 1.204 376 N HN 0.613 nan 8.380 nan 0.000 0.519 377 K N 1.087 121.175 120.400 -0.519 0.000 2.189 377 K HA -0.113 4.208 4.320 0.000 0.000 0.207 377 K C 0.883 177.382 176.600 -0.168 0.000 1.046 377 K CA 1.486 57.580 56.287 -0.323 0.000 0.928 377 K CB -0.288 32.097 32.500 -0.192 0.000 0.720 377 K HN 0.561 nan 8.250 nan 0.000 0.458 378 T N 1.174 115.644 114.554 -0.140 0.000 2.881 378 T HA -0.123 4.228 4.350 0.000 0.000 0.270 378 T C 1.494 176.151 174.700 -0.072 0.000 1.068 378 T CA 1.423 63.472 62.100 -0.084 0.000 1.131 378 T CB 0.005 68.832 68.868 -0.068 0.000 0.871 378 T HN 0.242 nan 8.240 nan 0.000 0.479 379 L N -1.557 119.611 121.223 -0.092 0.000 3.039 379 L HA 0.600 4.940 4.340 0.000 0.000 0.269 379 L C 1.885 178.721 176.870 -0.058 0.000 1.169 379 L CA 0.141 54.944 54.840 -0.062 0.000 0.986 379 L CB -0.717 41.310 42.059 -0.053 0.000 1.377 379 L HN -0.101 nan 8.230 nan 0.000 0.575 380 S N 0.735 116.372 115.700 -0.106 0.000 2.461 380 S HA -0.292 4.179 4.470 0.000 0.000 0.246 380 S C 1.677 176.293 174.600 0.025 0.000 1.007 380 S CA 1.957 60.118 58.200 -0.065 0.000 0.976 380 S CB -0.498 62.601 63.200 -0.168 0.000 0.763 380 S HN 0.699 nan 8.310 nan 0.000 0.508 381 D N 0.205 120.613 120.400 0.013 0.000 2.178 381 D HA -0.033 4.607 4.640 0.000 0.000 0.202 381 D C 0.690 177.022 176.300 0.054 0.000 0.974 381 D CA 1.036 55.060 54.000 0.039 0.000 0.841 381 D CB -0.346 40.467 40.800 0.021 0.000 0.953 381 D HN 0.495 nan 8.370 nan 0.000 0.478 382 c N 0.277 118.898 118.600 0.035 0.000 4.209 382 c HA -0.113 4.457 4.570 0.000 0.000 0.305 382 c C 1.480 175.592 174.090 0.037 0.000 1.339 382 c CA 0.604 56.959 56.329 0.043 0.000 2.062 382 c CB -2.939 39.624 42.510 0.089 0.000 1.307 382 c HN 0.506 nan 8.230 nan 0.000 0.706 383 S N -2.604 113.107 115.700 0.018 0.000 2.649 383 S HA 0.336 4.806 4.470 0.000 0.000 0.246 383 S C 0.135 174.735 174.600 0.000 0.000 1.057 383 S CA 0.604 58.810 58.200 0.009 0.000 1.051 383 S CB 0.455 63.662 63.200 0.011 0.000 1.018 383 S HN 0.982 nan 8.310 nan 0.000 0.569 384 S N 1.203 116.902 115.700 -0.001 0.000 2.438 384 S HA 0.393 4.863 4.470 0.000 0.000 0.316 384 S C 0.649 175.245 174.600 -0.007 0.000 1.084 384 S CA -0.517 57.679 58.200 -0.006 0.000 1.107 384 S CB 1.189 64.385 63.200 -0.008 0.000 0.981 384 S HN 0.397 nan 8.310 nan 0.000 0.466 385 E N 3.136 123.332 120.200 -0.008 0.000 2.077 385 E HA -0.188 4.162 4.350 0.000 0.000 0.193 385 E C 1.675 178.271 176.600 -0.008 0.000 0.989 385 E CA 1.236 57.631 56.400 -0.008 0.000 0.800 385 E CB -0.052 29.643 29.700 -0.009 0.000 0.746 385 E HN 0.906 nan 8.360 nan 0.000 0.452 386 E N 1.343 121.538 120.200 -0.008 0.000 2.038 386 E HA -0.219 4.131 4.350 0.000 0.000 0.195 386 E C 2.195 178.789 176.600 -0.010 0.000 1.000 386 E CA 0.916 57.311 56.400 -0.008 0.000 0.803 386 E CB -0.064 29.631 29.700 -0.008 0.000 0.750 386 E HN 0.190 nan 8.360 nan 0.000 0.448 387 L N 0.532 121.748 121.223 -0.012 0.000 1.989 387 L HA -0.233 4.107 4.340 0.000 0.000 0.211 387 L C 2.694 179.554 176.870 -0.016 0.000 1.071 387 L CA 0.852 55.682 54.840 -0.016 0.000 0.749 387 L CB -0.570 41.478 42.059 -0.018 0.000 0.890 387 L HN 0.344 nan 8.230 nan 0.000 0.431 388 L N 0.129 121.344 121.223 -0.013 0.000 2.127 388 L HA -0.190 4.150 4.340 0.000 0.000 0.211 388 L C 2.795 179.658 176.870 -0.010 0.000 1.089 388 L CA 2.206 57.039 54.840 -0.012 0.000 0.757 388 L CB -1.418 40.636 42.059 -0.008 0.000 0.899 388 L HN 0.464 nan 8.230 nan 0.000 0.434 389 S N -1.405 114.290 115.700 -0.009 0.000 2.595 389 S HA -0.143 4.327 4.470 0.000 0.000 0.235 389 S C 1.509 176.104 174.600 -0.008 0.000 0.974 389 S CA 0.473 58.669 58.200 -0.007 0.000 0.942 389 S CB -0.157 63.039 63.200 -0.006 0.000 0.766 389 S HN 0.566 nan 8.310 nan 0.000 0.536 390 Q N 0.347 120.141 119.800 -0.010 0.000 2.356 390 Q HA 0.302 4.642 4.340 0.000 0.000 0.205 390 Q C 0.304 176.297 176.000 -0.012 0.000 0.901 390 Q CA -0.002 55.794 55.803 -0.011 0.000 0.938 390 Q CB 0.766 29.496 28.738 -0.014 0.000 1.081 390 Q HN 0.529 nan 8.270 nan 0.000 0.517 391 V N 2.034 121.941 119.914 -0.012 0.000 2.427 391 V HA 0.084 4.204 4.120 0.000 0.000 0.268 391 V C -0.236 175.854 176.094 -0.007 0.000 1.046 391 V CA -0.264 62.030 62.300 -0.011 0.000 0.970 391 V CB 0.683 32.498 31.823 -0.013 0.000 1.001 391 V HN 0.154 nan 8.190 nan 0.000 0.476 392 E N 5.351 125.547 120.200 -0.005 0.000 2.408 392 E HA 0.161 4.511 4.350 0.000 0.000 0.259 392 E C 0.460 177.061 176.600 0.000 0.000 1.110 392 E CA 0.114 56.513 56.400 -0.002 0.000 0.929 392 E CB 0.100 29.799 29.700 -0.002 0.000 0.971 392 E HN 0.849 nan 8.360 nan 0.000 0.438 393 N N 1.284 119.985 118.700 0.003 0.000 2.714 393 N HA -0.148 4.592 4.740 0.000 0.000 0.252 393 N C -1.988 173.525 175.510 0.004 0.000 1.014 393 N CA 0.435 53.488 53.050 0.005 0.000 0.735 393 N CB -0.891 37.600 38.487 0.007 0.000 0.924 393 N HN 0.434 nan 8.380 nan 0.000 0.540 394 P HA -0.171 nan 4.420 nan 0.000 0.219 394 P C 0.933 178.235 177.300 0.003 0.000 1.146 394 P CA 1.332 64.433 63.100 0.001 0.000 0.808 394 P CB 0.209 31.910 31.700 0.001 0.000 0.779 395 E N -0.751 119.454 120.200 0.008 0.000 2.427 395 E HA -0.053 4.297 4.350 0.000 0.000 0.196 395 E C 1.541 178.148 176.600 0.012 0.000 1.028 395 E CA 0.345 56.752 56.400 0.012 0.000 0.864 395 E CB -0.459 29.251 29.700 0.017 0.000 0.813 395 E HN 0.400 nan 8.360 nan 0.000 0.514 396 N N 0.854 119.560 118.700 0.010 0.000 2.200 396 N HA -0.014 4.726 4.740 0.000 0.000 0.224 396 N C -0.601 174.910 175.510 0.003 0.000 1.179 396 N CA 0.075 53.130 53.050 0.010 0.000 0.877 396 N CB 1.001 39.497 38.487 0.016 0.000 1.072 396 N HN -0.025 nan 8.380 nan 0.000 0.519 397 T N 0.006 114.560 114.554 0.001 0.000 2.863 397 T HA 0.521 4.871 4.350 0.000 0.000 0.285 397 T C -0.524 174.172 174.700 -0.006 0.000 1.009 397 T CA -0.558 61.542 62.100 -0.000 0.000 0.989 397 T CB 1.340 70.209 68.868 0.001 0.000 1.004 397 T HN -0.004 nan 8.240 nan 0.000 0.455 398 I N 4.117 124.685 120.570 -0.004 0.000 2.336 398 I HA 0.507 4.678 4.170 0.000 0.000 0.292 398 I C -0.130 175.981 176.117 -0.011 0.000 0.991 398 I CA -1.078 60.215 61.300 -0.012 0.000 1.227 398 I CB 1.758 39.754 38.000 -0.008 0.000 1.366 398 I HN 0.359 nan 8.210 nan 0.000 0.466 399 V N 8.009 127.899 119.914 -0.039 0.000 2.547 399 V HA 0.497 4.617 4.120 0.000 0.000 0.299 399 V C -0.084 175.974 176.094 -0.060 0.000 1.040 399 V CA -0.549 61.731 62.300 -0.033 0.000 0.913 399 V CB 2.036 33.832 31.823 -0.044 0.000 0.992 399 V HN 0.481 nan 8.190 nan 0.000 0.449 400 I N 5.589 126.174 120.570 0.025 0.000 2.353 400 I HA 0.357 4.528 4.170 0.000 0.000 0.293 400 I C -0.429 175.728 176.117 0.067 0.000 0.992 400 I CA -0.207 61.123 61.300 0.051 0.000 1.268 400 I CB 1.198 39.307 38.000 0.183 0.000 1.387 400 I HN 0.501 nan 8.210 nan 0.000 0.478 401 c N 5.156 123.757 118.600 0.002 0.000 2.298 401 c HA 0.302 4.872 4.570 0.000 0.000 0.323 401 c C 0.198 174.391 174.090 0.171 0.000 1.284 401 c CA -0.893 55.486 56.329 0.083 0.000 1.577 401 c CB 0.339 42.905 42.510 0.093 0.000 2.249 401 c HN 0.627 nan 8.230 nan 0.000 0.497 402 D N 1.654 122.165 120.400 0.185 0.000 2.368 402 D HA 0.021 4.661 4.640 0.000 0.000 0.240 402 D C 0.036 176.435 176.300 0.164 0.000 1.169 402 D CA 0.535 54.642 54.000 0.178 0.000 0.906 402 D CB 0.661 41.562 40.800 0.170 0.000 1.187 402 D HN 0.569 nan 8.370 nan 0.000 0.435 403 D N 0.845 121.328 120.400 0.139 0.000 2.346 403 D HA -0.037 4.603 4.640 0.000 0.000 0.260 403 D C 0.389 176.751 176.300 0.103 0.000 1.252 403 D CA -0.174 53.901 54.000 0.126 0.000 0.895 403 D CB 0.057 40.915 40.800 0.097 0.000 1.097 403 D HN 0.297 nan 8.370 nan 0.000 0.489 404 N N 2.713 121.476 118.700 0.105 0.000 2.238 404 N HA 0.146 4.886 4.740 0.000 0.000 0.235 404 N C 1.193 176.743 175.510 0.066 0.000 1.209 404 N CA 0.142 53.239 53.050 0.078 0.000 0.879 404 N CB 0.419 38.950 38.487 0.075 0.000 1.136 404 N HN 0.466 nan 8.380 nan 0.000 0.517 405 G N 0.294 109.137 108.800 0.071 0.000 2.189 405 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 405 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 405 G C -0.346 174.587 174.900 0.056 0.000 0.975 405 G CA 0.556 45.690 45.100 0.057 0.000 0.644 405 G HN 0.584 nan 8.290 nan 0.000 0.537 406 D N -0.977 119.461 120.400 0.063 0.000 2.513 406 D HA 0.433 5.073 4.640 0.000 0.000 0.295 406 D C 0.961 177.282 176.300 0.035 0.000 1.202 406 D CA -0.759 53.265 54.000 0.040 0.000 0.849 406 D CB -0.406 40.401 40.800 0.012 0.000 1.116 406 D HN 0.047 nan 8.370 nan 0.000 0.502 407 F N 2.228 122.120 119.950 -0.097 0.000 2.069 407 F HA -0.215 4.312 4.527 0.000 0.000 0.298 407 F C 2.203 177.850 175.800 -0.255 0.000 1.113 407 F CA 2.248 60.133 58.000 -0.192 0.000 1.214 407 F CB -0.388 38.450 39.000 -0.270 0.000 0.978 407 F HN 0.243 nan 8.300 nan 0.000 0.474 408 S N -0.975 114.449 115.700 -0.461 0.000 2.442 408 S HA -0.246 4.224 4.470 0.000 0.000 0.236 408 S C 1.762 176.115 174.600 -0.411 0.000 1.007 408 S CA 1.492 59.351 58.200 -0.569 0.000 0.965 408 S CB -0.897 62.167 63.200 -0.226 0.000 0.773 408 S HN 0.643 nan 8.310 nan 0.000 0.504 409 D N 0.987 121.232 120.400 -0.258 0.000 2.162 409 D HA -0.045 4.595 4.640 0.000 0.000 0.203 409 D C 2.293 178.496 176.300 -0.163 0.000 0.967 409 D CA 0.998 54.899 54.000 -0.165 0.000 0.840 409 D CB -0.208 40.542 40.800 -0.083 0.000 0.972 409 D HN 0.537 nan 8.370 nan 0.000 0.482 410 Q N -0.550 119.145 119.800 -0.174 0.000 2.061 410 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 410 Q C 2.099 178.051 176.000 -0.080 0.000 0.984 410 Q CA 1.419 57.199 55.803 -0.038 0.000 0.846 410 Q CB -0.229 28.596 28.738 0.144 0.000 0.902 410 Q HN 0.344 nan 8.270 nan 0.000 0.421 411 M N 0.701 120.004 119.600 -0.495 0.000 2.159 411 M HA -0.177 4.303 4.480 0.000 0.000 0.263 411 M C 1.966 178.129 176.300 -0.229 0.000 1.063 411 M CA 1.618 56.621 55.300 -0.496 0.000 1.110 411 M CB -0.110 31.861 32.600 -1.048 0.000 1.374 411 M HN -0.030 nan 8.290 nan 0.000 0.411 412 R N -0.185 120.181 120.500 -0.223 0.000 2.066 412 R HA -0.096 4.244 4.340 0.000 0.000 0.232 412 R C 1.899 178.160 176.300 -0.065 0.000 1.131 412 R CA 1.518 57.542 56.100 -0.127 0.000 0.955 412 R CB -0.250 29.977 30.300 -0.121 0.000 0.851 412 R HN 0.370 nan 8.270 nan 0.000 0.432 413 I N 1.146 121.685 120.570 -0.051 0.000 2.226 413 I HA -0.245 3.925 4.170 0.000 0.000 0.245 413 I C 2.261 178.380 176.117 0.003 0.000 1.100 413 I CA 1.046 62.335 61.300 -0.018 0.000 1.374 413 I CB -0.839 37.157 38.000 -0.006 0.000 1.057 413 I HN 0.195 nan 8.210 nan 0.000 0.413 414 I N 0.854 121.441 120.570 0.028 0.000 2.179 414 I HA -0.235 3.935 4.170 0.000 0.000 0.242 414 I C 2.588 178.725 176.117 0.033 0.000 1.088 414 I CA 1.594 62.925 61.300 0.050 0.000 1.357 414 I CB -1.034 37.048 38.000 0.137 0.000 1.051 414 I HN 0.155 nan 8.210 nan 0.000 0.409 415 T N -0.003 114.563 114.554 0.021 0.000 2.720 415 T HA -0.246 4.104 4.350 0.000 0.000 0.268 415 T C 2.098 176.804 174.700 0.011 0.000 1.037 415 T CA 1.601 63.712 62.100 0.019 0.000 1.144 415 T CB -0.270 68.599 68.868 0.002 0.000 0.864 415 T HN 0.268 nan 8.240 nan 0.000 0.444 416 R N 0.840 121.339 120.500 -0.001 0.000 2.115 416 R HA 0.051 4.391 4.340 0.000 0.000 0.230 416 R C 2.269 178.570 176.300 0.002 0.000 1.111 416 R CA 1.211 57.309 56.100 -0.003 0.000 0.976 416 R CB -0.264 30.029 30.300 -0.011 0.000 0.870 416 R HN 0.365 nan 8.270 nan 0.000 0.445 417 A N 0.251 123.073 122.820 0.004 0.000 2.208 417 A HA 0.096 4.416 4.320 0.000 0.000 0.209 417 A C 0.474 178.062 177.584 0.006 0.000 1.161 417 A CA 0.315 52.354 52.037 0.003 0.000 0.782 417 A CB -0.010 18.991 19.000 0.002 0.000 0.816 417 A HN 0.458 nan 8.150 nan 0.000 0.477 418 R N -1.563 118.943 120.500 0.011 0.000 3.423 418 R HA -0.128 4.213 4.340 0.000 0.000 0.271 418 R C -0.885 175.420 176.300 0.009 0.000 1.093 418 R CA 0.352 56.460 56.100 0.013 0.000 0.730 418 R CB -2.313 27.995 30.300 0.013 0.000 1.190 418 R HN 0.520 nan 8.270 nan 0.000 0.437 419 L N 0.352 121.579 121.223 0.006 0.000 2.452 419 L HA 0.063 4.403 4.340 0.000 0.000 0.267 419 L C 1.920 178.787 176.870 -0.005 0.000 1.188 419 L CA -0.151 54.688 54.840 -0.001 0.000 0.821 419 L CB 0.561 42.615 42.059 -0.008 0.000 1.102 419 L HN 0.080 nan 8.230 nan 0.000 0.470 420 K N 2.190 122.586 120.400 -0.007 0.000 2.034 420 K HA -0.105 4.215 4.320 0.000 0.000 0.214 420 K C 0.267 176.854 176.600 -0.022 0.000 1.051 420 K CA 1.815 58.094 56.287 -0.014 0.000 0.931 420 K CB 0.114 32.607 32.500 -0.011 0.000 0.715 420 K HN 0.766 nan 8.250 nan 0.000 0.446 421 A N -2.180 120.635 122.820 -0.008 0.000 2.536 421 A HA 0.743 5.063 4.320 0.000 0.000 0.293 421 A C -1.734 175.836 177.584 -0.023 0.000 1.119 421 A CA -0.545 51.503 52.037 0.018 0.000 0.654 421 A CB 0.851 19.889 19.000 0.064 0.000 1.291 421 A HN 0.330 nan 8.150 nan 0.000 0.439 422 A N -0.155 122.634 122.820 -0.051 0.000 2.486 422 A HA 0.747 5.067 4.320 0.000 0.000 0.300 422 A C -1.201 176.180 177.584 -0.337 0.000 1.048 422 A CA -0.349 51.504 52.037 -0.307 0.000 0.696 422 A CB 0.861 19.472 19.000 -0.648 0.000 1.278 422 A HN 0.870 nan 8.150 nan 0.000 0.405 423 I N 2.097 122.483 120.570 -0.307 0.000 2.307 423 I HA 0.323 4.493 4.170 0.000 0.000 0.289 423 I C -1.214 174.782 176.117 -0.201 0.000 1.021 423 I CA -0.110 61.107 61.300 -0.138 0.000 1.224 423 I CB 0.647 38.630 38.000 -0.029 0.000 1.376 423 I HN 0.501 nan 8.210 nan 0.000 0.470 424 F N 6.648 126.715 119.950 0.196 0.000 2.410 424 F HA 0.465 4.992 4.527 0.000 0.000 0.349 424 F C 0.424 176.302 175.800 0.130 0.000 1.117 424 F CA -0.605 57.512 58.000 0.195 0.000 1.104 424 F CB 0.860 40.044 39.000 0.308 0.000 1.122 424 F HN 0.216 nan 8.300 nan 0.000 0.483 425 I N 2.977 123.707 120.570 0.267 0.000 2.312 425 I HA 0.398 4.568 4.170 0.000 0.000 0.291 425 I C 0.040 176.252 176.117 0.157 0.000 1.031 425 I CA -0.040 61.362 61.300 0.171 0.000 1.293 425 I CB 0.974 39.043 38.000 0.114 0.000 1.403 425 I HN 0.558 nan 8.210 nan 0.000 0.484 426 S N 4.536 120.302 115.700 0.110 0.000 2.556 426 S HA 0.309 4.779 4.470 0.000 0.000 0.280 426 S C -0.466 174.177 174.600 0.072 0.000 1.141 426 S CA -0.578 57.654 58.200 0.054 0.000 0.883 426 S CB 1.412 64.589 63.200 -0.038 0.000 1.103 426 S HN 0.723 nan 8.310 nan 0.000 0.453 427 E N 1.164 121.414 120.200 0.084 0.000 2.714 427 E HA 0.123 4.473 4.350 0.000 0.000 0.219 427 E C -1.064 175.632 176.600 0.160 0.000 0.979 427 E CA -0.297 56.195 56.400 0.152 0.000 1.092 427 E CB 0.544 30.282 29.700 0.064 0.000 1.049 427 E HN 0.623 nan 8.360 nan 0.000 0.487 428 D N 2.321 122.763 120.400 0.070 0.000 2.412 428 D HA -0.034 4.606 4.640 0.000 0.000 0.257 428 D C -1.229 175.114 176.300 0.072 0.000 1.217 428 D CA -1.751 52.271 54.000 0.036 0.000 0.897 428 D CB 1.152 41.944 40.800 -0.014 0.000 1.132 428 D HN -0.049 nan 8.370 nan 0.000 0.493 429 P HA -0.107 nan 4.420 nan 0.000 0.221 429 P C 1.366 178.729 177.300 0.104 0.000 1.145 429 P CA 1.008 64.217 63.100 0.181 0.000 0.795 429 P CB 0.029 31.788 31.700 0.099 0.000 0.775 430 G N 0.477 109.285 108.800 0.014 0.000 2.442 430 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 430 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 430 G C 1.685 176.513 174.900 -0.120 0.000 1.141 430 G CA 0.603 45.692 45.100 -0.018 0.000 0.763 430 G HN 0.193 nan 8.290 nan 0.000 0.554 431 V N 0.221 119.926 119.914 -0.349 0.000 2.407 431 V HA -0.087 4.033 4.120 0.000 0.000 0.248 431 V C 2.047 177.627 176.094 -0.858 0.000 1.055 431 V CA 1.251 63.108 62.300 -0.739 0.000 1.049 431 V CB -0.542 30.444 31.823 -1.395 0.000 0.662 431 V HN 0.372 nan 8.190 nan 0.000 0.455 432 F N -0.510 119.155 119.950 -0.476 0.000 2.692 432 F HA 0.260 4.787 4.527 0.000 0.000 0.303 432 F C 1.984 177.653 175.800 -0.218 0.000 1.114 432 F CA 0.200 57.767 58.000 -0.720 0.000 1.361 432 F CB -0.199 38.366 39.000 -0.725 0.000 1.063 432 F HN -0.049 nan 8.300 nan 0.000 0.550 433 R N -1.287 119.231 120.500 0.030 0.000 2.476 433 R HA 0.200 4.540 4.340 0.000 0.000 0.276 433 R C 0.513 176.868 176.300 0.091 0.000 0.941 433 R CA 0.052 56.198 56.100 0.076 0.000 1.088 433 R CB 0.754 31.078 30.300 0.040 0.000 1.216 433 R HN 0.051 nan 8.270 nan 0.000 0.533 434 S N -0.476 115.292 115.700 0.113 0.000 2.549 434 S HA 0.524 4.994 4.470 0.000 0.000 0.297 434 S C 0.328 175.041 174.600 0.188 0.000 1.115 434 S CA -0.492 57.783 58.200 0.124 0.000 1.059 434 S CB 1.827 65.094 63.200 0.113 0.000 1.046 434 S HN 0.263 nan 8.310 nan 0.000 0.506 435 A N 3.159 126.034 122.820 0.092 0.000 2.387 435 A HA 0.317 4.637 4.320 0.000 0.000 0.234 435 A C 0.641 178.291 177.584 0.109 0.000 1.253 435 A CA -0.165 51.893 52.037 0.036 0.000 0.894 435 A CB -0.242 18.692 19.000 -0.109 0.000 0.963 435 A HN 0.682 nan 8.150 nan 0.000 0.508 436 T N 0.645 115.283 114.554 0.141 0.000 2.776 436 T HA 0.366 4.716 4.350 0.000 0.000 0.292 436 T C -0.976 173.825 174.700 0.170 0.000 0.921 436 T CA 0.670 62.840 62.100 0.117 0.000 1.038 436 T CB -0.632 68.275 68.868 0.065 0.000 0.910 436 T HN 0.234 nan 8.240 nan 0.000 0.536 437 F N 6.276 126.252 119.950 0.043 0.000 2.766 437 F HA 0.299 4.826 4.527 0.000 0.000 0.355 437 F C -2.048 173.835 175.800 0.138 0.000 1.434 437 F CA -2.149 55.921 58.000 0.116 0.000 1.139 437 F CB 1.805 40.892 39.000 0.145 0.000 1.816 437 F HN 0.321 nan 8.300 nan 0.000 0.600 438 P HA -0.030 nan 4.420 nan 0.000 0.237 438 P C -0.376 177.130 177.300 0.343 0.000 1.178 438 P CA 0.810 64.017 63.100 0.179 0.000 0.766 438 P CB 0.263 32.004 31.700 0.068 0.000 0.876 439 N N -0.436 118.497 118.700 0.389 0.000 2.260 439 N HA 0.380 5.120 4.740 0.000 0.000 0.293 439 N C -2.958 172.648 175.510 0.159 0.000 1.058 439 N CA -2.347 50.847 53.050 0.241 0.000 0.824 439 N CB 1.650 40.212 38.487 0.126 0.000 1.551 439 N HN -0.309 nan 8.380 nan 0.000 0.475 440 P HA 0.210 nan 4.420 nan 0.000 0.265 440 P C -0.455 176.987 177.300 0.236 0.000 1.187 440 P CA 0.286 63.077 63.100 -0.515 0.000 0.766 440 P CB 0.636 31.942 31.700 -0.655 0.000 0.820 441 G N 0.316 109.486 108.800 0.616 0.000 2.338 441 G HA2 0.471 4.431 3.960 0.000 0.000 0.295 441 G HA3 0.471 4.431 3.960 0.000 0.000 0.295 441 G C -1.778 173.564 174.900 0.738 0.000 1.461 441 G CA -0.591 44.906 45.100 0.662 0.000 0.817 441 G HN 0.388 nan 8.290 nan 0.000 0.556 442 V N -1.336 118.926 119.914 0.580 0.000 2.962 442 V HA 0.847 4.967 4.120 0.000 0.000 0.313 442 V C -0.240 176.205 176.094 0.585 0.000 1.099 442 V CA -1.098 61.488 62.300 0.477 0.000 0.971 442 V CB 1.729 33.682 31.823 0.215 0.000 1.028 442 V HN 0.814 nan 8.190 nan 0.000 0.430 443 V N 3.160 123.385 119.914 0.519 0.000 2.417 443 V HA 0.698 4.818 4.120 0.000 0.000 0.291 443 V C -0.102 176.167 176.094 0.291 0.000 1.024 443 V CA -0.389 62.141 62.300 0.382 0.000 0.861 443 V CB 1.736 33.652 31.823 0.156 0.000 0.985 443 V HN 0.900 nan 8.190 nan 0.000 0.436 444 V N 2.151 122.196 119.914 0.217 0.000 2.960 444 V HA 0.747 4.867 4.120 0.000 0.000 0.315 444 V C -0.152 176.019 176.094 0.129 0.000 1.087 444 V CA -1.069 61.324 62.300 0.156 0.000 0.982 444 V CB 1.921 33.804 31.823 0.101 0.000 1.039 444 V HN 0.884 nan 8.190 nan 0.000 0.437 445 N N 1.903 120.659 118.700 0.095 0.000 2.294 445 N HA 0.217 4.957 4.740 0.000 0.000 0.248 445 N C 0.642 176.178 175.510 0.044 0.000 1.300 445 N CA -0.360 52.728 53.050 0.065 0.000 0.925 445 N CB 0.226 38.729 38.487 0.027 0.000 1.188 445 N HN 0.651 nan 8.380 nan 0.000 0.512 446 K N -0.160 120.258 120.400 0.030 0.000 2.057 446 K HA -0.117 4.203 4.320 0.000 0.000 0.207 446 K C 1.581 178.185 176.600 0.006 0.000 1.049 446 K CA 1.118 57.418 56.287 0.021 0.000 0.931 446 K CB -0.349 32.162 32.500 0.018 0.000 0.714 446 K HN 0.632 nan 8.250 nan 0.000 0.440 447 K N 1.388 121.788 120.400 -0.000 0.000 1.985 447 K HA -0.187 4.133 4.320 0.000 0.000 0.210 447 K C 1.881 178.475 176.600 -0.011 0.000 1.047 447 K CA 1.733 58.015 56.287 -0.009 0.000 0.932 447 K CB -0.052 32.440 32.500 -0.013 0.000 0.716 447 K HN 0.145 nan 8.250 nan 0.000 0.439 448 E N -0.654 119.542 120.200 -0.007 0.000 2.114 448 E HA -0.198 4.152 4.350 0.000 0.000 0.199 448 E C 1.929 178.522 176.600 -0.012 0.000 1.008 448 E CA 1.268 57.663 56.400 -0.010 0.000 0.810 448 E CB -0.318 29.383 29.700 0.002 0.000 0.739 448 E HN 0.576 nan 8.360 nan 0.000 0.456 449 G N 0.998 109.796 108.800 -0.003 0.000 2.448 449 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 449 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 449 G C 1.407 176.272 174.900 -0.058 0.000 1.127 449 G CA 0.699 45.788 45.100 -0.017 0.000 0.766 449 G HN 0.133 nan 8.290 nan 0.000 0.552 450 K N -0.175 120.198 120.400 -0.045 0.000 2.044 450 K HA -0.006 4.314 4.320 0.000 0.000 0.204 450 K C 2.744 179.314 176.600 -0.050 0.000 1.049 450 K CA 0.944 57.197 56.287 -0.057 0.000 0.945 450 K CB -0.155 32.325 32.500 -0.034 0.000 0.724 450 K HN 0.318 nan 8.250 nan 0.000 0.440 451 Q N 0.419 120.201 119.800 -0.030 0.000 2.077 451 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 451 Q C 2.177 178.176 176.000 -0.001 0.000 0.989 451 Q CA 1.810 57.604 55.803 -0.014 0.000 0.853 451 Q CB -0.301 28.425 28.738 -0.021 0.000 0.907 451 Q HN 0.100 nan 8.270 nan 0.000 0.418 452 V N 1.180 121.080 119.914 -0.024 0.000 2.233 452 V HA -0.285 3.835 4.120 0.000 0.000 0.247 452 V C 2.214 178.310 176.094 0.004 0.000 1.050 452 V CA 1.824 64.119 62.300 -0.007 0.000 1.010 452 V CB -0.560 31.243 31.823 -0.033 0.000 0.637 452 V HN 0.365 nan 8.190 nan 0.000 0.444 453 I N 0.232 120.725 120.570 -0.128 0.000 2.208 453 I HA -0.285 3.885 4.170 0.000 0.000 0.245 453 I C 2.401 178.446 176.117 -0.119 0.000 1.097 453 I CA 1.921 63.057 61.300 -0.275 0.000 1.363 453 I CB -0.576 37.085 38.000 -0.565 0.000 1.051 453 I HN 0.399 nan 8.210 nan 0.000 0.413 454 N N 0.744 119.411 118.700 -0.056 0.000 2.013 454 N HA -0.302 4.438 4.740 0.000 0.000 0.195 454 N C 1.921 177.447 175.510 0.027 0.000 1.051 454 N CA 1.855 54.899 53.050 -0.010 0.000 0.851 454 N CB -0.564 37.927 38.487 0.007 0.000 1.044 454 N HN 0.364 nan 8.380 nan 0.000 0.422 455 Y N 0.663 120.935 120.300 -0.046 0.000 2.132 455 Y HA -0.291 4.259 4.550 0.000 0.000 0.280 455 Y C 2.025 177.912 175.900 -0.020 0.000 1.193 455 Y CA 1.900 59.981 58.100 -0.031 0.000 1.157 455 Y CB -0.602 37.838 38.460 -0.032 0.000 0.966 455 Y HN -0.021 nan 8.280 nan 0.000 0.511 456 V N 0.514 120.412 119.914 -0.026 0.000 2.307 456 V HA -0.281 3.839 4.120 0.000 0.000 0.245 456 V C 2.319 178.348 176.094 -0.109 0.000 1.045 456 V CA 2.367 64.609 62.300 -0.097 0.000 1.024 456 V CB -0.579 31.288 31.823 0.073 0.000 0.651 456 V HN 0.337 nan 8.190 nan 0.000 0.449 457 K N 0.343 120.716 120.400 -0.045 0.000 2.148 457 K HA -0.080 4.240 4.320 0.000 0.000 0.204 457 K C 1.169 177.733 176.600 -0.060 0.000 1.050 457 K CA 1.184 57.460 56.287 -0.017 0.000 0.942 457 K CB -0.153 32.359 32.500 0.020 0.000 0.724 457 K HN 0.402 nan 8.250 nan 0.000 0.446 458 N N 0.542 119.182 118.700 -0.100 0.000 2.346 458 N HA 0.051 4.791 4.740 0.000 0.000 0.225 458 N C -1.073 174.342 175.510 -0.157 0.000 1.144 458 N CA 0.198 53.187 53.050 -0.100 0.000 0.837 458 N CB 0.901 39.344 38.487 -0.073 0.000 1.069 458 N HN -0.095 nan 8.380 nan 0.000 0.487 459 S N -0.622 114.959 115.700 -0.199 0.000 2.536 459 S HA 0.418 4.888 4.470 0.000 0.000 0.271 459 S C -0.413 174.096 174.600 -0.153 0.000 1.134 459 S CA -0.971 57.092 58.200 -0.229 0.000 0.897 459 S CB 2.360 65.281 63.200 -0.465 0.000 1.094 459 S HN 0.011 nan 8.310 nan 0.000 0.473 460 V N -0.175 119.676 119.914 -0.105 0.000 2.407 460 V HA 0.791 4.911 4.120 0.000 0.000 0.278 460 V C 0.294 176.349 176.094 -0.064 0.000 1.037 460 V CA -0.464 61.796 62.300 -0.068 0.000 0.900 460 V CB 0.273 32.071 31.823 -0.042 0.000 0.983 460 V HN 1.041 nan 8.190 nan 0.000 0.459 461 T N 3.934 118.460 114.554 -0.045 0.000 4.393 461 T HA -0.092 4.258 4.350 0.000 0.000 0.334 461 T C -1.758 172.933 174.700 -0.015 0.000 0.761 461 T CA 0.423 62.511 62.100 -0.019 0.000 1.979 461 T CB -1.641 67.222 68.868 -0.009 0.000 1.898 461 T HN 0.913 nan 8.240 nan 0.000 0.941 462 P HA 0.451 nan 4.420 nan 0.000 0.276 462 P C 0.127 177.545 177.300 0.195 0.000 1.230 462 P CA 0.149 63.257 63.100 0.014 0.000 0.776 462 P CB 0.936 32.565 31.700 -0.118 0.000 0.888 463 T N -0.445 114.297 114.554 0.313 0.000 2.901 463 T HA 0.827 5.177 4.350 0.000 0.000 0.293 463 T C -1.033 173.705 174.700 0.063 0.000 1.084 463 T CA -0.896 61.288 62.100 0.141 0.000 1.008 463 T CB 1.940 70.853 68.868 0.075 0.000 1.170 463 T HN 0.517 nan 8.240 nan 0.000 0.509 464 A N 0.807 123.623 122.820 -0.008 0.000 2.539 464 A HA 0.821 5.141 4.320 0.000 0.000 0.296 464 A C -0.500 177.029 177.584 -0.092 0.000 1.073 464 A CA -0.877 51.116 52.037 -0.073 0.000 0.700 464 A CB 1.806 20.767 19.000 -0.064 0.000 1.296 464 A HN 0.929 nan 8.150 nan 0.000 0.405 465 T N 1.513 115.997 114.554 -0.117 0.000 2.848 465 T HA 0.646 4.996 4.350 0.000 0.000 0.285 465 T C -0.767 173.837 174.700 -0.160 0.000 0.995 465 T CA -0.047 61.969 62.100 -0.140 0.000 0.970 465 T CB 0.641 69.431 68.868 -0.130 0.000 0.976 465 T HN 0.477 nan 8.240 nan 0.000 0.441 466 I N 2.899 123.349 120.570 -0.200 0.000 2.498 466 I HA 0.505 4.675 4.170 0.000 0.000 0.290 466 I C 0.354 176.179 176.117 -0.486 0.000 1.032 466 I CA -0.954 60.140 61.300 -0.342 0.000 1.073 466 I CB 2.355 40.133 38.000 -0.369 0.000 1.251 466 I HN 0.622 nan 8.210 nan 0.000 0.426 467 T N 1.273 115.514 114.554 -0.521 0.000 2.940 467 T HA 0.777 5.128 4.350 0.000 0.000 0.288 467 T C -0.633 173.685 174.700 -0.638 0.000 1.033 467 T CA -0.566 61.287 62.100 -0.412 0.000 1.033 467 T CB 1.814 70.607 68.868 -0.124 0.000 1.079 467 T HN 0.265 nan 8.240 nan 0.000 0.496 468 F N -0.373 119.611 119.950 0.057 0.000 2.740 468 F HA 0.564 5.091 4.527 0.000 0.000 0.357 468 F C 0.922 176.683 175.800 -0.064 0.000 1.141 468 F CA -1.189 56.856 58.000 0.075 0.000 1.044 468 F CB 1.033 40.142 39.000 0.180 0.000 1.430 468 F HN 0.684 nan 8.300 nan 0.000 0.518 469 Q N -0.844 118.915 119.800 -0.069 0.000 2.494 469 Q HA -0.209 4.131 4.340 0.000 0.000 0.272 469 Q C -1.065 174.713 176.000 -0.370 0.000 1.145 469 Q CA 0.705 56.050 55.803 -0.765 0.000 0.943 469 Q CB -1.612 26.845 28.738 -0.467 0.000 1.338 469 Q HN 0.612 nan 8.270 nan 0.000 0.492 470 E N 0.568 120.711 120.200 -0.095 0.000 2.204 470 E HA 0.511 4.862 4.350 0.000 0.000 0.276 470 E C 0.007 176.570 176.600 -0.061 0.000 0.974 470 E CA -0.265 56.056 56.400 -0.131 0.000 0.815 470 E CB 1.814 31.483 29.700 -0.052 0.000 1.119 470 E HN 0.144 nan 8.360 nan 0.000 0.393 471 T N 1.804 116.160 114.554 -0.330 0.000 2.928 471 T HA 0.472 4.822 4.350 0.000 0.000 0.296 471 T C -1.629 172.751 174.700 -0.534 0.000 1.000 471 T CA -0.551 61.425 62.100 -0.208 0.000 0.989 471 T CB 0.324 69.281 68.868 0.147 0.000 1.005 471 T HN 0.349 nan 8.240 nan 0.000 0.442 472 Y N 3.122 123.334 120.300 -0.146 0.000 2.468 472 Y HA 0.746 5.296 4.550 0.000 0.000 0.342 472 Y C 0.189 175.953 175.900 -0.226 0.000 1.021 472 Y CA -1.137 56.874 58.100 -0.149 0.000 1.079 472 Y CB 1.695 40.091 38.460 -0.108 0.000 1.226 472 Y HN 0.554 nan 8.280 nan 0.000 0.460 476 K N 2.778 123.140 120.400 -0.064 0.000 2.443 476 K HA 0.691 5.012 4.320 0.000 0.000 0.252 476 K C -2.414 174.137 176.600 -0.080 0.000 0.933 476 K CA -1.648 54.606 56.287 -0.054 0.000 0.792 476 K CB 1.943 34.418 32.500 -0.042 0.000 1.185 476 K HN 0.348 nan 8.250 nan 0.000 0.425 477 P HA 0.637 nan 4.420 nan 0.000 0.285 477 P C -1.585 175.685 177.300 -0.051 0.000 1.269 477 P CA -0.803 62.264 63.100 -0.055 0.000 0.844 477 P CB 1.637 33.304 31.700 -0.054 0.000 1.094 478 A N 1.610 124.426 122.820 -0.006 0.000 2.566 478 A HA 0.670 4.990 4.320 0.000 0.000 0.297 478 A C -2.954 174.676 177.584 0.076 0.000 1.059 478 A CA -1.091 50.967 52.037 0.034 0.000 0.691 478 A CB 1.243 20.263 19.000 0.034 0.000 1.282 478 A HN 0.462 nan 8.150 nan 0.000 0.401 479 P HA 0.621 nan 4.420 nan 0.000 0.289 479 P C -0.694 176.627 177.300 0.036 0.000 1.299 479 P CA -0.331 62.805 63.100 0.060 0.000 0.766 479 P CB 0.933 32.620 31.700 -0.022 0.000 1.226 480 V N -0.771 119.194 119.914 0.085 0.000 2.888 480 V HA 0.153 4.273 4.120 0.000 0.000 0.309 480 V C -0.037 176.162 176.094 0.174 0.000 1.114 480 V CA -0.944 61.394 62.300 0.063 0.000 0.940 480 V CB 2.295 34.072 31.823 -0.077 0.000 1.021 480 V HN 0.220 nan 8.190 nan 0.000 0.426 481 V N 3.592 123.579 119.914 0.122 0.000 2.479 481 V HA 0.408 4.528 4.120 0.000 0.000 0.281 481 V C 0.993 177.191 176.094 0.173 0.000 1.031 481 V CA 0.045 62.425 62.300 0.133 0.000 1.038 481 V CB 1.119 32.993 31.823 0.084 0.000 0.981 481 V HN 1.073 nan 8.190 nan 0.000 0.478 482 A N 4.708 127.637 122.820 0.180 0.000 2.540 482 A HA 0.449 4.769 4.320 0.000 0.000 0.239 482 A C 1.640 179.296 177.584 0.120 0.000 1.061 482 A CA 0.388 52.528 52.037 0.173 0.000 0.758 482 A CB 0.223 19.230 19.000 0.010 0.000 0.991 482 A HN 1.359 nan 8.150 nan 0.000 0.502 483 A N 2.095 124.992 122.820 0.129 0.000 2.024 483 A HA -0.079 4.241 4.320 0.000 0.000 0.220 483 A C 2.198 179.819 177.584 0.062 0.000 1.164 483 A CA 2.297 54.382 52.037 0.080 0.000 0.643 483 A CB -0.597 18.447 19.000 0.073 0.000 0.806 483 A HN 1.725 nan 8.150 nan 0.000 0.451 484 S N -1.629 114.106 115.700 0.059 0.000 2.535 484 S HA 0.202 4.672 4.470 0.000 0.000 0.214 484 S C 0.792 175.416 174.600 0.040 0.000 0.980 484 S CA 0.464 58.691 58.200 0.045 0.000 0.907 484 S CB -0.425 62.798 63.200 0.039 0.000 0.790 484 S HN 0.286 nan 8.310 nan 0.000 0.510 485 S N 2.554 118.280 115.700 0.043 0.000 2.555 485 S HA 0.512 4.982 4.470 0.000 0.000 0.293 485 S C 0.645 175.268 174.600 0.038 0.000 1.248 485 S CA -0.142 58.082 58.200 0.040 0.000 1.096 485 S CB -0.346 62.882 63.200 0.047 0.000 0.881 485 S HN 0.747 nan 8.310 nan 0.000 0.498 486 A N 6.326 129.166 122.820 0.033 0.000 2.507 486 A HA 0.402 4.722 4.320 0.000 0.000 0.235 486 A C 0.381 177.979 177.584 0.023 0.000 1.070 486 A CA 0.034 52.089 52.037 0.030 0.000 0.768 486 A CB 0.264 19.282 19.000 0.029 0.000 1.011 486 A HN 0.806 nan 8.150 nan 0.000 0.502 487 R N 0.870 121.380 120.500 0.017 0.000 2.711 487 R HA 0.529 4.869 4.340 0.000 0.000 0.284 487 R C 0.614 176.902 176.300 -0.019 0.000 0.968 487 R CA -0.055 56.048 56.100 0.005 0.000 0.924 487 R CB 1.136 31.442 30.300 0.009 0.000 1.162 487 R HN 0.889 nan 8.270 nan 0.000 0.465 488 G N 2.209 110.992 108.800 -0.030 0.000 2.611 488 G HA2 0.294 4.254 3.960 0.000 0.000 0.273 488 G HA3 0.294 4.254 3.960 0.000 0.000 0.273 488 G C -2.173 172.685 174.900 -0.070 0.000 1.305 488 G CA -0.690 44.373 45.100 -0.060 0.000 1.010 488 G HN 0.305 nan 8.290 nan 0.000 0.509 489 P HA 0.190 nan 4.420 nan 0.000 0.276 489 P C -0.211 176.988 177.300 -0.167 0.000 1.261 489 P CA -0.395 62.631 63.100 -0.123 0.000 0.800 489 P CB 1.085 32.701 31.700 -0.139 0.000 1.066 490 S N 0.219 115.815 115.700 -0.174 0.000 2.465 490 S HA 0.081 4.551 4.470 0.000 0.000 0.280 490 S C 1.074 175.470 174.600 -0.340 0.000 1.232 490 S CA -0.452 57.615 58.200 -0.222 0.000 1.066 490 S CB -0.531 62.583 63.200 -0.143 0.000 0.929 490 S HN 0.218 nan 8.310 nan 0.000 0.494 491 R N 3.333 123.471 120.500 -0.604 0.000 2.328 491 R HA 0.075 4.415 4.340 0.000 0.000 0.200 491 R C 1.542 177.385 176.300 -0.762 0.000 0.983 491 R CA 0.359 55.936 56.100 -0.872 0.000 1.062 491 R CB -0.073 29.320 30.300 -1.511 0.000 0.956 491 R HN 0.482 nan 8.270 nan 0.000 0.479 492 S N -0.240 115.211 115.700 -0.415 0.000 2.439 492 S HA -0.001 4.469 4.470 0.000 0.000 0.224 492 S C -0.328 174.317 174.600 0.075 0.000 1.029 492 S CA 0.410 58.579 58.200 -0.053 0.000 0.946 492 S CB 0.177 63.392 63.200 0.025 0.000 0.797 492 S HN 0.409 nan 8.310 nan 0.000 0.504 493 Y N 0.456 120.659 120.300 -0.161 0.000 2.265 493 Y HA 0.300 4.851 4.550 0.000 0.000 0.324 493 Y C 0.135 175.945 175.900 -0.151 0.000 1.197 493 Y CA -0.610 57.420 58.100 -0.117 0.000 1.318 493 Y CB -0.107 38.281 38.460 -0.119 0.000 1.223 493 Y HN -0.076 nan 8.280 nan 0.000 0.419 494 L N 3.586 124.560 121.223 -0.415 0.000 2.131 494 L HA -0.103 4.237 4.340 0.000 0.000 0.210 494 L C 2.346 178.982 176.870 -0.391 0.000 1.092 494 L CA 1.762 56.397 54.840 -0.341 0.000 0.759 494 L CB -0.442 41.447 42.059 -0.284 0.000 0.903 494 L HN 0.926 nan 8.230 nan 0.000 0.435 495 G N 0.550 108.855 108.800 -0.825 0.000 2.503 495 G HA2 -0.200 3.760 3.960 0.000 0.000 0.221 495 G HA3 -0.200 3.760 3.960 0.000 0.000 0.221 495 G C 0.839 175.690 174.900 -0.081 0.000 1.131 495 G CA 0.569 45.353 45.100 -0.526 0.000 0.756 495 G HN 0.287 nan 8.290 nan 0.000 0.572 496 I N 0.490 121.092 120.570 0.054 0.000 2.406 496 I HA 0.221 4.391 4.170 0.000 0.000 0.290 496 I C 0.157 176.160 176.117 -0.191 0.000 0.999 496 I CA -0.591 60.624 61.300 -0.142 0.000 1.124 496 I CB 2.096 39.881 38.000 -0.357 0.000 1.289 496 I HN -0.039 nan 8.210 nan 0.000 0.441 497 S N 6.255 121.837 115.700 -0.196 0.000 2.558 497 S HA 0.142 4.612 4.470 0.000 0.000 0.293 497 S C -0.378 174.172 174.600 -0.084 0.000 1.292 497 S CA 0.230 58.361 58.200 -0.116 0.000 1.063 497 S CB -0.053 63.101 63.200 -0.077 0.000 0.831 497 S HN 0.413 nan 8.310 nan 0.000 0.499 498 K N 4.383 124.746 120.400 -0.063 0.000 2.527 498 K HA 0.490 4.810 4.320 0.000 0.000 0.260 498 K C -2.816 173.769 176.600 -0.025 0.000 0.937 498 K CA -1.985 54.279 56.287 -0.038 0.000 0.826 498 K CB 1.866 34.329 32.500 -0.061 0.000 1.359 498 K HN 0.347 nan 8.250 nan 0.000 0.434 499 P HA 0.230 nan 4.420 nan 0.000 0.279 499 P C -0.326 176.993 177.300 0.031 0.000 1.282 499 P CA -0.060 63.047 63.100 0.013 0.000 0.788 499 P CB 0.826 32.539 31.700 0.022 0.000 1.139 500 D N -1.000 119.427 120.400 0.046 0.000 2.201 500 D HA 0.222 4.862 4.640 0.000 0.000 0.209 500 D C 0.539 176.859 176.300 0.034 0.000 0.961 500 D CA 1.021 55.056 54.000 0.058 0.000 0.861 500 D CB 0.211 41.053 40.800 0.069 0.000 0.997 500 D HN 0.242 nan 8.370 nan 0.000 0.486 501 I N -0.143 120.446 120.570 0.031 0.000 3.004 501 I HA 0.201 4.371 4.170 0.000 0.000 0.305 501 I C -1.901 174.231 176.117 0.025 0.000 1.312 501 I CA -0.892 60.420 61.300 0.020 0.000 0.992 501 I CB 2.158 40.161 38.000 0.004 0.000 1.282 501 I HN -0.218 nan 8.210 nan 0.000 0.449 502 L N 5.297 126.532 121.223 0.020 0.000 2.325 502 L HA 0.896 5.236 4.340 0.000 0.000 0.278 502 L C -0.732 176.113 176.870 -0.042 0.000 1.023 502 L CA -0.181 54.691 54.840 0.052 0.000 0.811 502 L CB 1.526 43.671 42.059 0.142 0.000 1.249 502 L HN 0.831 nan 8.230 nan 0.000 0.431 503 A N 5.390 128.220 122.820 0.018 0.000 2.606 503 A HA 0.776 5.096 4.320 0.000 0.000 0.293 503 A C -2.816 174.809 177.584 0.069 0.000 1.082 503 A CA -1.218 50.783 52.037 -0.059 0.000 0.685 503 A CB 1.835 20.811 19.000 -0.041 0.000 1.284 503 A HN 0.467 nan 8.150 nan 0.000 0.408 504 P HA 0.337 nan 4.420 nan 0.000 0.267 504 P C 0.655 177.991 177.300 0.061 0.000 1.209 504 P CA 0.782 63.897 63.100 0.024 0.000 0.763 504 P CB 0.948 32.575 31.700 -0.122 0.000 0.816 505 G N 1.874 110.722 108.800 0.080 0.000 3.430 505 G HA2 0.121 4.081 3.960 0.000 0.000 0.222 505 G HA3 0.121 4.081 3.960 0.000 0.000 0.222 505 G C -0.379 174.545 174.900 0.040 0.000 1.102 505 G CA 0.079 45.239 45.100 0.100 0.000 0.927 505 G HN 0.390 nan 8.290 nan 0.000 0.597 506 V N 2.536 122.430 119.914 -0.034 0.000 2.406 506 V HA 0.362 4.482 4.120 0.000 0.000 0.272 506 V C 0.820 176.946 176.094 0.054 0.000 1.043 506 V CA -0.515 61.735 62.300 -0.084 0.000 0.915 506 V CB 0.922 32.514 31.823 -0.384 0.000 0.988 506 V HN 0.379 nan 8.190 nan 0.000 0.466 507 L N 5.815 127.096 121.223 0.096 0.000 3.826 507 L HA -0.176 4.164 4.340 0.000 0.000 0.566 507 L C -0.238 176.749 176.870 0.195 0.000 1.217 507 L CA 0.179 55.114 54.840 0.158 0.000 0.823 507 L CB -1.202 41.041 42.059 0.306 0.000 1.381 507 L HN 0.470 nan 8.230 nan 0.000 0.825 508 I N 1.353 122.043 120.570 0.200 0.000 2.428 508 I HA 0.301 4.471 4.170 0.000 0.000 0.296 508 I C 0.293 176.575 176.117 0.275 0.000 0.985 508 I CA -0.410 61.039 61.300 0.248 0.000 1.260 508 I CB 1.570 39.743 38.000 0.289 0.000 1.389 508 I HN 0.150 nan 8.210 nan 0.000 0.484 509 L N 5.950 127.301 121.223 0.213 0.000 2.276 509 L HA 0.713 5.053 4.340 0.000 0.000 0.286 509 L C -0.106 176.813 176.870 0.082 0.000 1.061 509 L CA 0.319 55.279 54.840 0.200 0.000 0.807 509 L CB 0.878 43.046 42.059 0.182 0.000 1.177 509 L HN 0.818 nan 8.230 nan 0.000 0.429 510 A N 3.871 126.701 122.820 0.016 0.000 2.602 510 A HA 0.882 5.202 4.320 0.000 0.000 0.290 510 A C -0.733 176.827 177.584 -0.041 0.000 1.114 510 A CA -0.332 51.565 52.037 -0.234 0.000 0.683 510 A CB 0.589 18.942 19.000 -1.078 0.000 1.281 510 A HN 1.020 nan 8.150 nan 0.000 0.416 511 A N -0.520 122.167 122.820 -0.221 0.000 2.492 511 A HA 0.529 4.850 4.320 0.000 0.000 0.236 511 A C -0.628 176.922 177.584 -0.057 0.000 1.078 511 A CA 0.718 52.386 52.037 -0.615 0.000 0.773 511 A CB -0.034 18.613 19.000 -0.589 0.000 1.023 511 A HN 1.704 nan 8.150 nan 0.000 0.504 512 Y N -0.269 119.825 120.300 -0.343 0.000 2.558 512 Y HA 0.468 5.018 4.550 0.000 0.000 0.333 512 Y C -2.663 173.062 175.900 -0.292 0.000 1.125 512 Y CA -2.015 55.981 58.100 -0.173 0.000 1.039 512 Y CB 2.124 40.502 38.460 -0.136 0.000 1.331 512 Y HN 0.464 nan 8.280 nan 0.000 0.456 513 P HA 0.145 nan 4.420 nan 0.000 0.267 513 P C -2.219 174.648 177.300 -0.722 0.000 1.205 513 P CA -0.973 61.611 63.100 -0.860 0.000 0.765 513 P CB 0.656 31.908 31.700 -0.747 0.000 0.828 514 P HA -0.098 nan 4.420 nan 0.000 0.233 514 P C 0.221 177.319 177.300 -0.336 0.000 1.167 514 P CA 1.253 64.084 63.100 -0.448 0.000 0.770 514 P CB 0.042 31.518 31.700 -0.374 0.000 0.837 515 N N -0.055 118.375 118.700 -0.450 0.000 2.401 515 N HA 0.132 4.872 4.740 0.000 0.000 0.264 515 N C -0.190 175.232 175.510 -0.146 0.000 1.238 515 N CA -0.647 52.263 53.050 -0.232 0.000 0.889 515 N CB -0.003 38.374 38.487 -0.184 0.000 1.196 515 N HN -0.004 nan 8.380 nan 0.000 0.511 516 V N -3.472 116.362 119.914 -0.132 0.000 2.962 516 V HA 0.613 4.733 4.120 0.000 0.000 0.313 516 V C -0.064 176.099 176.094 0.115 0.000 1.099 516 V CA -1.543 60.752 62.300 -0.009 0.000 0.971 516 V CB 1.383 33.161 31.823 -0.074 0.000 1.028 516 V HN 0.043 nan 8.190 nan 0.000 0.430 517 F N 3.396 123.377 119.950 0.052 0.000 2.580 517 F HA 0.446 4.973 4.527 0.000 0.000 0.398 517 F C 0.915 176.807 175.800 0.153 0.000 1.023 517 F CA 0.858 58.904 58.000 0.077 0.000 1.188 517 F CB 0.679 39.709 39.000 0.051 0.000 1.005 517 F HN 0.915 nan 8.300 nan 0.000 0.546 518 A N 4.075 126.506 122.820 -0.648 0.000 2.010 518 A HA 0.338 4.658 4.320 0.000 0.000 0.210 518 A C 0.710 177.743 177.584 -0.920 0.000 1.479 518 A CA 0.948 52.641 52.037 -0.574 0.000 0.748 518 A CB -0.118 18.791 19.000 -0.151 0.000 1.125 518 A HN 0.726 nan 8.150 nan 0.000 0.522 519 T N -2.314 111.790 114.554 -0.751 0.000 2.647 519 T HA 0.584 4.934 4.350 0.000 0.000 0.295 519 T C -1.404 173.165 174.700 -0.218 0.000 1.126 519 T CA 0.222 62.011 62.100 -0.518 0.000 1.040 519 T CB 1.524 70.151 68.868 -0.401 0.000 1.472 519 T HN 0.413 nan 8.240 nan 0.000 0.500 520 S N 0.124 115.765 115.700 -0.099 0.000 2.549 520 S HA 0.812 5.282 4.470 0.000 0.000 0.280 520 S C -1.582 172.969 174.600 -0.083 0.000 1.109 520 S CA -0.660 57.553 58.200 0.022 0.000 0.905 520 S CB 0.730 64.028 63.200 0.163 0.000 1.081 520 S HN 0.545 nan 8.310 nan 0.000 0.477 521 I N 3.049 123.586 120.570 -0.055 0.000 2.545 521 I HA 0.576 4.746 4.170 0.000 0.000 0.292 521 I C 0.796 176.941 176.117 0.047 0.000 1.040 521 I CA -0.259 61.028 61.300 -0.021 0.000 1.068 521 I CB 1.621 39.568 38.000 -0.088 0.000 1.251 521 I HN 0.983 nan 8.210 nan 0.000 0.424 522 G N 3.936 112.794 108.800 0.097 0.000 2.633 522 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 522 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 522 G C 0.657 175.580 174.900 0.039 0.000 1.310 522 G CA 0.342 45.484 45.100 0.069 0.000 0.914 522 G HN 0.836 nan 8.290 nan 0.000 0.569 523 T N -2.696 111.872 114.554 0.023 0.000 3.065 523 T HA 0.115 4.465 4.350 0.000 0.000 0.252 523 T C 1.541 176.243 174.700 0.003 0.000 1.099 523 T CA 1.470 63.574 62.100 0.007 0.000 1.063 523 T CB -0.238 68.629 68.868 -0.002 0.000 0.948 523 T HN 1.233 nan 8.240 nan 0.000 0.506 524 N N 0.028 118.735 118.700 0.012 0.000 2.181 524 N HA 0.269 5.009 4.740 0.000 0.000 0.207 524 N C -0.111 175.408 175.510 0.016 0.000 1.182 524 N CA -0.544 52.511 53.050 0.008 0.000 0.893 524 N CB 0.262 38.754 38.487 0.008 0.000 1.032 524 N HN 0.333 nan 8.380 nan 0.000 0.513 525 I N 2.026 122.610 120.570 0.024 0.000 2.355 525 I HA 0.323 4.493 4.170 0.000 0.000 0.288 525 I C -0.651 175.494 176.117 0.047 0.000 0.999 525 I CA -0.855 60.462 61.300 0.027 0.000 1.163 525 I CB 1.609 39.617 38.000 0.014 0.000 1.316 525 I HN 0.026 nan 8.210 nan 0.000 0.454 526 L N 6.879 128.151 121.223 0.081 0.000 2.334 526 L HA 0.630 4.970 4.340 0.000 0.000 0.275 526 L C -0.441 176.490 176.870 0.102 0.000 1.036 526 L CA -0.695 54.247 54.840 0.171 0.000 0.807 526 L CB 1.464 43.682 42.059 0.266 0.000 1.231 526 L HN 0.432 nan 8.230 nan 0.000 0.438 527 L N 1.283 122.541 121.223 0.058 0.000 2.323 527 L HA 0.673 5.013 4.340 0.000 0.000 0.265 527 L C 0.002 176.917 176.870 0.075 0.000 1.012 527 L CA -0.439 54.429 54.840 0.046 0.000 0.820 527 L CB 2.175 44.211 42.059 -0.039 0.000 1.334 527 L HN 0.746 nan 8.230 nan 0.000 0.427 528 S N -0.541 115.221 115.700 0.103 0.000 2.709 528 S HA 0.887 5.357 4.470 0.000 0.000 0.302 528 S C -0.628 173.967 174.600 -0.008 0.000 1.127 528 S CA -0.569 57.658 58.200 0.046 0.000 0.905 528 S CB 2.423 65.626 63.200 0.004 0.000 1.151 528 S HN 0.746 nan 8.310 nan 0.000 0.510 529 T N -1.000 113.500 114.554 -0.090 0.000 2.786 529 T HA 0.402 4.752 4.350 0.000 0.000 0.316 529 T C -1.115 173.491 174.700 -0.157 0.000 1.503 529 T CA -0.485 61.472 62.100 -0.237 0.000 1.019 529 T CB 1.317 69.861 68.868 -0.541 0.000 1.415 529 T HN 0.540 nan 8.240 nan 0.000 0.496 530 D N 0.089 120.397 120.400 -0.153 0.000 2.301 530 D HA 0.206 4.846 4.640 0.000 0.000 0.206 530 D C -0.460 175.608 176.300 -0.387 0.000 0.979 530 D CA 1.095 54.987 54.000 -0.179 0.000 0.874 530 D CB 0.335 41.131 40.800 -0.007 0.000 0.968 530 D HN 0.455 nan 8.370 nan 0.000 0.510 531 Y N -0.004 120.231 120.300 -0.108 0.000 2.386 531 Y HA 0.481 5.031 4.550 0.000 0.000 0.334 531 Y C -0.379 175.477 175.900 -0.074 0.000 1.002 531 Y CA -0.770 57.300 58.100 -0.051 0.000 1.068 531 Y CB 2.413 40.836 38.460 -0.061 0.000 1.203 531 Y HN -0.277 nan 8.280 nan 0.000 0.443 532 I N 3.528 124.168 120.570 0.117 0.000 2.785 532 I HA 0.512 4.682 4.170 0.000 0.000 0.302 532 I C -1.424 174.816 176.117 0.205 0.000 1.069 532 I CA -1.138 60.219 61.300 0.096 0.000 1.045 532 I CB 1.813 39.559 38.000 -0.424 0.000 1.236 532 I HN 0.529 nan 8.210 nan 0.000 0.429 533 L N 4.921 126.222 121.223 0.130 0.000 2.305 533 L HA 0.461 4.801 4.340 0.000 0.000 0.281 533 L C -0.693 176.100 176.870 -0.127 0.000 1.085 533 L CA -0.034 54.758 54.840 -0.079 0.000 0.813 533 L CB 1.154 42.941 42.059 -0.453 0.000 1.157 533 L HN 0.506 nan 8.230 nan 0.000 0.436 534 E N 1.536 121.699 120.200 -0.062 0.000 2.343 534 E HA 0.491 4.841 4.350 0.000 0.000 0.278 534 E C -1.609 174.978 176.600 -0.022 0.000 0.910 534 E CA -0.396 55.907 56.400 -0.163 0.000 0.757 534 E CB 2.097 31.462 29.700 -0.557 0.000 1.218 534 E HN 0.452 nan 8.360 nan 0.000 0.435 535 S N 1.182 116.869 115.700 -0.023 0.000 2.607 535 S HA 1.021 5.491 4.470 0.000 0.000 0.303 535 S C -0.389 174.216 174.600 0.008 0.000 1.086 535 S CA -0.137 58.069 58.200 0.009 0.000 0.995 535 S CB 1.678 64.881 63.200 0.005 0.000 1.084 535 S HN 0.922 nan 8.310 nan 0.000 0.507 536 G N 0.380 109.191 108.800 0.019 0.000 2.326 536 G HA2 0.127 4.087 3.960 0.000 0.000 0.413 536 G HA3 0.127 4.087 3.960 0.000 0.000 0.413 536 G C 0.333 175.260 174.900 0.045 0.000 1.444 536 G CA -0.115 45.001 45.100 0.026 0.000 1.002 536 G HN 0.787 nan 8.290 nan 0.000 0.649 537 T N -1.400 113.181 114.554 0.045 0.000 2.977 537 T HA -0.051 4.299 4.350 0.000 0.000 0.271 537 T C 2.375 177.120 174.700 0.074 0.000 1.105 537 T CA 2.284 64.420 62.100 0.060 0.000 1.116 537 T CB -0.171 68.727 68.868 0.049 0.000 0.878 537 T HN 0.654 nan 8.240 nan 0.000 0.509 538 S N 1.329 117.069 115.700 0.066 0.000 2.383 538 S HA -0.041 4.429 4.470 0.000 0.000 0.229 538 S C 1.853 176.486 174.600 0.055 0.000 1.030 538 S CA 1.471 59.711 58.200 0.067 0.000 1.002 538 S CB -0.387 62.855 63.200 0.070 0.000 0.829 538 S HN 0.368 nan 8.310 nan 0.000 0.467 539 M N 0.880 120.530 119.600 0.082 0.000 2.288 539 M HA 0.223 4.703 4.480 0.000 0.000 0.266 539 M C 2.184 178.616 176.300 0.219 0.000 1.072 539 M CA 0.854 56.236 55.300 0.136 0.000 1.132 539 M CB -0.874 31.836 32.600 0.183 0.000 1.386 539 M HN 0.292 nan 8.290 nan 0.000 0.432 540 A N -0.042 122.905 122.820 0.212 0.000 1.873 540 A HA 0.029 4.349 4.320 0.000 0.000 0.215 540 A C 2.405 180.118 177.584 0.215 0.000 1.186 540 A CA 1.925 54.114 52.037 0.254 0.000 0.616 540 A CB -1.238 17.849 19.000 0.144 0.000 0.823 540 A HN 0.435 nan 8.150 nan 0.000 0.442 541 A N 0.424 123.328 122.820 0.139 0.000 1.892 541 A HA -0.118 4.202 4.320 0.000 0.000 0.218 541 A C 0.342 177.988 177.584 0.104 0.000 1.188 541 A CA 2.003 54.108 52.037 0.114 0.000 0.631 541 A CB -1.760 17.303 19.000 0.106 0.000 0.822 541 A HN 0.500 nan 8.150 nan 0.000 0.447 542 P HA -0.154 nan 4.420 nan 0.000 0.220 542 P C 0.733 178.029 177.300 -0.006 0.000 1.148 542 P CA 1.669 64.781 63.100 0.020 0.000 0.803 542 P CB -0.343 31.338 31.700 -0.032 0.000 0.782 543 H N 0.252 119.359 119.070 0.062 0.000 2.321 543 H HA -0.021 4.535 4.556 0.000 0.000 0.300 543 H C 2.232 177.587 175.328 0.044 0.000 1.087 543 H CA 1.872 57.953 56.048 0.055 0.000 1.319 543 H CB -0.557 29.237 29.762 0.053 0.000 1.379 543 H HN 0.078 nan 8.280 nan 0.000 0.501 544 A N 0.822 123.742 122.820 0.168 0.000 1.902 544 A HA -0.122 4.198 4.320 0.000 0.000 0.217 544 A C 2.504 180.141 177.584 0.088 0.000 1.181 544 A CA 1.454 53.551 52.037 0.100 0.000 0.623 544 A CB -1.054 17.992 19.000 0.077 0.000 0.818 544 A HN 0.484 nan 8.150 nan 0.000 0.443 545 A N -0.431 122.440 122.820 0.084 0.000 1.908 545 A HA 0.085 4.405 4.320 0.000 0.000 0.218 545 A C 2.404 180.028 177.584 0.066 0.000 1.181 545 A CA 2.024 54.105 52.037 0.072 0.000 0.627 545 A CB -1.370 17.672 19.000 0.070 0.000 0.818 545 A HN 0.719 nan 8.150 nan 0.000 0.445 546 G N -0.153 108.687 108.800 0.066 0.000 2.402 546 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 546 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 546 G C 1.535 176.484 174.900 0.082 0.000 1.162 546 G CA 1.043 46.180 45.100 0.062 0.000 0.777 546 G HN 0.472 nan 8.290 nan 0.000 0.539 547 I N 1.425 122.055 120.570 0.099 0.000 2.179 547 I HA -0.191 3.979 4.170 0.000 0.000 0.242 547 I C 3.311 179.480 176.117 0.086 0.000 1.088 547 I CA 0.990 62.350 61.300 0.099 0.000 1.357 547 I CB -0.243 37.808 38.000 0.085 0.000 1.051 547 I HN 0.244 nan 8.210 nan 0.000 0.409 548 A N 0.795 123.664 122.820 0.083 0.000 1.908 548 A HA -0.209 4.111 4.320 0.000 0.000 0.218 548 A C 2.537 180.168 177.584 0.078 0.000 1.181 548 A CA 2.015 54.105 52.037 0.088 0.000 0.627 548 A CB -0.831 18.219 19.000 0.082 0.000 0.818 548 A HN 0.455 nan 8.150 nan 0.000 0.445 549 A N -0.691 122.165 122.820 0.061 0.000 1.902 549 A HA -0.096 4.224 4.320 0.000 0.000 0.217 549 A C 2.263 179.862 177.584 0.024 0.000 1.181 549 A CA 1.781 53.842 52.037 0.040 0.000 0.623 549 A CB -0.505 18.511 19.000 0.027 0.000 0.818 549 A HN 0.537 nan 8.150 nan 0.000 0.443 550 M N -0.704 118.915 119.600 0.032 0.000 2.132 550 M HA -0.055 4.426 4.480 0.000 0.000 0.263 550 M C 2.103 178.393 176.300 -0.016 0.000 1.065 550 M CA 1.152 56.461 55.300 0.015 0.000 1.122 550 M CB -0.495 32.145 32.600 0.067 0.000 1.365 550 M HN 0.363 nan 8.290 nan 0.000 0.411 551 L N -0.014 121.220 121.223 0.019 0.000 2.043 551 L HA -0.260 4.080 4.340 0.000 0.000 0.212 551 L C 2.720 179.561 176.870 -0.048 0.000 1.075 551 L CA 1.232 56.075 54.840 0.006 0.000 0.752 551 L CB -0.753 41.383 42.059 0.128 0.000 0.891 551 L HN 0.269 nan 8.230 nan 0.000 0.432 552 K N 0.249 120.659 120.400 0.016 0.000 2.211 552 K HA -0.112 4.208 4.320 0.000 0.000 0.203 552 K C 1.996 178.567 176.600 -0.048 0.000 1.050 552 K CA 1.331 57.632 56.287 0.022 0.000 0.945 552 K CB 0.011 32.548 32.500 0.062 0.000 0.732 552 K HN 0.301 nan 8.250 nan 0.000 0.451 553 A N 0.568 123.346 122.820 -0.071 0.000 1.968 553 A HA 0.024 4.344 4.320 0.000 0.000 0.217 553 A C 2.248 179.727 177.584 -0.175 0.000 1.169 553 A CA 1.532 53.514 52.037 -0.092 0.000 0.638 553 A CB -0.341 18.617 19.000 -0.070 0.000 0.812 553 A HN 0.328 nan 8.150 nan 0.000 0.446 554 A N -0.911 121.737 122.820 -0.286 0.000 1.968 554 A HA 0.046 4.367 4.320 0.000 0.000 0.217 554 A C 0.740 177.853 177.584 -0.785 0.000 1.169 554 A CA 1.003 52.727 52.037 -0.521 0.000 0.638 554 A CB -0.382 18.235 19.000 -0.640 0.000 0.812 554 A HN 0.643 nan 8.150 nan 0.000 0.446 555 H N -1.533 117.279 119.070 -0.430 0.000 2.675 555 H HA 0.319 4.875 4.556 0.000 0.000 0.258 555 H C -2.328 172.834 175.328 -0.277 0.000 1.271 555 H CA -1.727 53.975 56.048 -0.576 0.000 1.462 555 H CB 1.035 29.835 29.762 -1.604 0.000 1.467 555 H HN 0.157 nan 8.280 nan 0.000 0.501 556 P HA -0.136 nan 4.420 nan 0.000 0.228 556 P C 0.929 178.283 177.300 0.091 0.000 1.151 556 P CA 0.972 64.084 63.100 0.021 0.000 0.770 556 P CB 0.527 32.232 31.700 0.008 0.000 0.786 557 E N -2.605 117.686 120.200 0.151 0.000 2.460 557 E HA 0.014 4.364 4.350 0.000 0.000 0.200 557 E C 0.122 176.914 176.600 0.320 0.000 1.011 557 E CA 0.041 56.563 56.400 0.204 0.000 0.912 557 E CB -0.228 29.588 29.700 0.193 0.000 0.953 557 E HN 0.266 nan 8.360 nan 0.000 0.494 558 W N 3.312 124.644 121.300 0.053 0.000 2.264 558 W HA 0.050 4.711 4.660 0.000 0.000 0.331 558 W C 1.268 177.803 176.519 0.026 0.000 1.364 558 W CA -0.829 56.532 57.345 0.027 0.000 1.253 558 W CB 0.113 29.596 29.460 0.038 0.000 1.215 558 W HN -0.202 nan 8.180 nan 0.000 0.561 559 S N 3.890 119.682 115.700 0.154 0.000 2.600 559 S HA 0.250 4.720 4.470 0.000 0.000 0.265 559 S C -1.561 173.100 174.600 0.101 0.000 1.325 559 S CA -0.998 57.258 58.200 0.095 0.000 1.002 559 S CB 1.362 64.585 63.200 0.039 0.000 0.921 559 S HN 0.244 nan 8.310 nan 0.000 0.554 560 P HA -0.095 nan 4.420 nan 0.000 0.216 560 P C 1.468 178.803 177.300 0.059 0.000 1.154 560 P CA 1.541 64.680 63.100 0.065 0.000 0.865 560 P CB -0.153 31.561 31.700 0.023 0.000 0.789 561 S N -0.816 114.921 115.700 0.061 0.000 2.371 561 S HA -0.078 4.392 4.470 0.000 0.000 0.224 561 S C 2.047 176.620 174.600 -0.046 0.000 1.029 561 S CA 1.215 59.441 58.200 0.044 0.000 0.978 561 S CB -0.993 62.273 63.200 0.110 0.000 0.833 561 S HN 0.146 nan 8.310 nan 0.000 0.466 562 A N 1.697 124.466 122.820 -0.084 0.000 1.877 562 A HA -0.036 4.284 4.320 0.000 0.000 0.216 562 A C 2.057 179.561 177.584 -0.133 0.000 1.186 562 A CA 1.173 53.069 52.037 -0.236 0.000 0.620 562 A CB -0.753 17.978 19.000 -0.450 0.000 0.822 562 A HN 0.469 nan 8.150 nan 0.000 0.443 563 I N -0.828 119.788 120.570 0.077 0.000 2.208 563 I HA -0.278 3.892 4.170 0.000 0.000 0.245 563 I C 2.717 178.899 176.117 0.108 0.000 1.097 563 I CA 1.839 63.274 61.300 0.224 0.000 1.363 563 I CB -0.333 37.817 38.000 0.250 0.000 1.051 563 I HN 0.416 nan 8.210 nan 0.000 0.413 564 R N 0.460 120.981 120.500 0.036 0.000 2.120 564 R HA -0.178 4.162 4.340 0.000 0.000 0.234 564 R C 2.409 178.672 176.300 -0.062 0.000 1.123 564 R CA 1.730 57.822 56.100 -0.013 0.000 0.975 564 R CB -0.182 30.089 30.300 -0.047 0.000 0.866 564 R HN 0.205 nan 8.270 nan 0.000 0.446 565 S N -0.101 115.546 115.700 -0.087 0.000 2.345 565 S HA -0.106 4.364 4.470 0.000 0.000 0.220 565 S C 2.004 176.588 174.600 -0.027 0.000 1.031 565 S CA 1.165 59.309 58.200 -0.094 0.000 0.996 565 S CB -0.288 62.849 63.200 -0.105 0.000 0.882 565 S HN 0.549 nan 8.310 nan 0.000 0.445 566 A N 1.606 124.426 122.820 -0.000 0.000 1.892 566 A HA -0.149 4.171 4.320 0.000 0.000 0.218 566 A C 2.274 179.918 177.584 0.100 0.000 1.188 566 A CA 2.058 54.156 52.037 0.101 0.000 0.631 566 A CB -0.795 18.400 19.000 0.325 0.000 0.822 566 A HN 0.652 nan 8.150 nan 0.000 0.447 567 M N -1.502 118.148 119.600 0.083 0.000 2.229 567 M HA -0.103 4.377 4.480 0.000 0.000 0.264 567 M C 2.309 178.625 176.300 0.026 0.000 1.063 567 M CA 1.459 56.793 55.300 0.056 0.000 1.114 567 M CB -0.335 32.293 32.600 0.047 0.000 1.387 567 M HN 0.456 nan 8.290 nan 0.000 0.420 568 M N -0.797 118.806 119.600 0.005 0.000 2.276 568 M HA -0.060 4.421 4.480 0.000 0.000 0.262 568 M C 2.247 178.558 176.300 0.019 0.000 1.098 568 M CA 1.732 57.025 55.300 -0.011 0.000 1.167 568 M CB -0.641 31.915 32.600 -0.073 0.000 1.337 568 M HN 0.312 nan 8.290 nan 0.000 0.446 569 T N -3.260 111.317 114.554 0.038 0.000 3.098 569 T HA -0.066 4.284 4.350 0.000 0.000 0.266 569 T C 1.462 176.219 174.700 0.094 0.000 1.145 569 T CA 1.449 63.602 62.100 0.087 0.000 1.092 569 T CB -0.478 68.477 68.868 0.145 0.000 0.908 569 T HN 0.265 nan 8.240 nan 0.000 0.526 570 T N 0.414 115.014 114.554 0.077 0.000 3.010 570 T HA 0.609 4.959 4.350 0.000 0.000 0.257 570 T C 0.897 175.630 174.700 0.055 0.000 1.020 570 T CA 0.111 62.259 62.100 0.079 0.000 0.938 570 T CB -0.402 68.521 68.868 0.092 0.000 1.049 570 T HN 0.624 nan 8.240 nan 0.000 0.522 571 A N 1.473 124.319 122.820 0.044 0.000 2.448 571 A HA 0.408 4.728 4.320 0.000 0.000 0.239 571 A C 0.013 177.624 177.584 0.044 0.000 1.080 571 A CA -0.227 51.830 52.037 0.033 0.000 0.779 571 A CB 0.096 19.111 19.000 0.026 0.000 1.026 571 A HN 0.407 nan 8.150 nan 0.000 0.499 572 D N 0.675 121.106 120.400 0.051 0.000 2.303 572 D HA 0.448 5.088 4.640 0.000 0.000 0.236 572 D C -2.064 174.271 176.300 0.058 0.000 1.068 572 D CA -1.997 52.032 54.000 0.048 0.000 0.830 572 D CB 1.536 42.356 40.800 0.034 0.000 1.109 572 D HN 0.137 nan 8.370 nan 0.000 0.496 573 P HA 0.158 nan 4.420 nan 0.000 0.255 573 P C -0.072 177.243 177.300 0.026 0.000 1.248 573 P CA 0.138 63.262 63.100 0.040 0.000 0.807 573 P CB 0.346 32.066 31.700 0.034 0.000 1.150 574 L N 0.360 121.593 121.223 0.017 0.000 2.330 574 L HA 0.424 4.765 4.340 0.000 0.000 0.271 574 L C 0.529 177.392 176.870 -0.012 0.000 1.013 574 L CA -1.143 53.698 54.840 0.002 0.000 0.816 574 L CB 1.272 43.331 42.059 -0.001 0.000 1.287 574 L HN -0.147 nan 8.230 nan 0.000 0.435 579 K N 1.547 121.939 120.400 -0.012 0.000 2.168 579 K HA 0.484 4.805 4.320 0.000 0.000 0.239 579 K C -2.387 174.208 176.600 -0.008 0.000 0.999 579 K CA -1.911 54.369 56.287 -0.011 0.000 0.900 579 K CB 1.051 33.542 32.500 -0.015 0.000 1.111 579 K HN -0.174 nan 8.250 nan 0.000 0.452 580 P HA 0.047 nan 4.420 nan 0.000 0.267 580 P C -0.167 177.132 177.300 -0.001 0.000 1.205 580 P CA 0.188 63.288 63.100 0.000 0.000 0.765 580 P CB 0.187 31.887 31.700 0.001 0.000 0.828 581 I N 3.318 123.892 120.570 0.007 0.000 2.845 581 I HA -0.073 4.097 4.170 0.000 0.000 0.296 581 I C 1.459 177.580 176.117 0.007 0.000 1.216 581 I CA 0.719 62.024 61.300 0.008 0.000 1.438 581 I CB -0.006 38.010 38.000 0.027 0.000 1.342 581 I HN 0.137 nan 8.210 nan 0.000 0.577 582 K N 4.250 124.648 120.400 -0.003 0.000 2.095 582 K HA 0.250 4.570 4.320 0.000 0.000 0.252 582 K C -0.677 175.924 176.600 0.001 0.000 0.977 582 K CA -0.721 55.560 56.287 -0.010 0.000 0.900 582 K CB 1.020 33.500 32.500 -0.033 0.000 1.060 582 K HN 0.447 nan 8.250 nan 0.000 0.449 583 D N 0.339 120.740 120.400 0.002 0.000 2.313 583 D HA 0.020 4.660 4.640 0.000 0.000 0.239 583 D C 0.913 177.211 176.300 -0.004 0.000 1.142 583 D CA 0.086 54.094 54.000 0.012 0.000 0.847 583 D CB 1.191 42.001 40.800 0.016 0.000 1.082 583 D HN 0.391 nan 8.370 nan 0.000 0.480 584 S N 3.105 118.806 115.700 0.001 0.000 2.469 584 S HA -0.225 4.245 4.470 0.000 0.000 0.238 584 S C 1.379 175.970 174.600 -0.014 0.000 0.998 584 S CA 1.560 59.739 58.200 -0.034 0.000 0.957 584 S CB -0.117 63.072 63.200 -0.019 0.000 0.764 584 S HN 0.608 nan 8.310 nan 0.000 0.514 585 D N 1.209 121.616 120.400 0.011 0.000 2.234 585 D HA -0.016 4.624 4.640 0.000 0.000 0.205 585 D C 1.563 177.866 176.300 0.005 0.000 0.962 585 D CA 1.387 55.396 54.000 0.015 0.000 0.855 585 D CB -0.224 40.592 40.800 0.027 0.000 0.951 585 D HN 0.842 nan 8.370 nan 0.000 0.500 586 N N -2.086 116.613 118.700 -0.001 0.000 2.166 586 N HA 0.068 4.808 4.740 0.000 0.000 0.222 586 N C -0.128 175.373 175.510 -0.014 0.000 1.282 586 N CA -0.021 53.027 53.050 -0.004 0.000 0.890 586 N CB 0.079 38.568 38.487 0.003 0.000 1.114 586 N HN -0.072 nan 8.380 nan 0.000 0.494 587 N N -0.191 118.495 118.700 -0.022 0.000 2.850 587 N HA -0.146 4.594 4.740 0.000 0.000 0.249 587 N C -1.214 174.282 175.510 -0.024 0.000 1.060 587 N CA 0.784 53.814 53.050 -0.033 0.000 0.825 587 N CB -0.780 37.683 38.487 -0.040 0.000 1.132 587 N HN 0.397 nan 8.380 nan 0.000 0.564 588 K N 0.522 120.914 120.400 -0.014 0.000 2.168 588 K HA 0.737 5.057 4.320 0.000 0.000 0.239 588 K C 0.215 176.812 176.600 -0.006 0.000 0.999 588 K CA -0.309 55.972 56.287 -0.009 0.000 0.900 588 K CB 0.786 33.283 32.500 -0.004 0.000 1.111 588 K HN 0.155 nan 8.250 nan 0.000 0.452 589 A N 1.059 123.877 122.820 -0.004 0.000 2.546 589 A HA 0.298 4.618 4.320 0.000 0.000 0.243 589 A C 0.081 177.669 177.584 0.007 0.000 1.063 589 A CA 0.024 52.061 52.037 0.001 0.000 0.757 589 A CB -0.305 18.695 19.000 0.001 0.000 0.991 589 A HN 0.701 nan 8.150 nan 0.000 0.503 590 A N 3.369 126.196 122.820 0.012 0.000 2.462 590 A HA 0.519 4.839 4.320 0.000 0.000 0.243 590 A C 0.867 178.462 177.584 0.019 0.000 1.076 590 A CA 0.287 52.336 52.037 0.020 0.000 0.773 590 A CB -0.128 18.890 19.000 0.030 0.000 1.010 590 A HN 0.884 nan 8.150 nan 0.000 0.493 591 T N 2.938 117.503 114.554 0.018 0.000 2.881 591 T HA 0.408 4.758 4.350 0.000 0.000 0.278 591 T C -1.715 172.996 174.700 0.018 0.000 0.982 591 T CA -0.858 61.252 62.100 0.015 0.000 0.989 591 T CB 1.037 69.911 68.868 0.011 0.000 1.058 591 T HN 0.455 nan 8.240 nan 0.000 0.529 592 P HA 0.074 nan 4.420 nan 0.000 0.222 592 P C 1.122 178.427 177.300 0.009 0.000 1.147 592 P CA 0.784 63.893 63.100 0.016 0.000 0.790 592 P CB 0.010 31.717 31.700 0.013 0.000 0.780 593 L N -1.096 120.128 121.223 0.001 0.000 2.552 593 L HA -0.017 4.323 4.340 0.000 0.000 0.227 593 L C 1.235 178.108 176.870 0.005 0.000 1.146 593 L CA 0.920 55.756 54.840 -0.007 0.000 0.858 593 L CB -0.479 41.570 42.059 -0.017 0.000 0.969 593 L HN -0.014 nan 8.230 nan 0.000 0.451 594 D N -0.095 120.315 120.400 0.016 0.000 2.463 594 D HA 0.036 4.676 4.640 0.000 0.000 0.237 594 D C 1.750 178.072 176.300 0.037 0.000 1.013 594 D CA 0.843 54.859 54.000 0.027 0.000 0.910 594 D CB 0.467 41.285 40.800 0.030 0.000 1.080 594 D HN 0.388 nan 8.370 nan 0.000 0.498 595 M N -2.030 117.593 119.600 0.038 0.000 2.314 595 M HA 0.435 4.915 4.480 0.000 0.000 0.383 595 M C 0.899 177.224 176.300 0.043 0.000 0.984 595 M CA 0.003 55.333 55.300 0.050 0.000 0.982 595 M CB 1.824 34.462 32.600 0.064 0.000 1.745 595 M HN -0.052 nan 8.290 nan 0.000 0.600 596 G N 2.312 111.132 108.800 0.032 0.000 2.611 596 G HA2 -0.406 3.554 3.960 0.000 0.000 0.301 596 G HA3 -0.406 3.554 3.960 0.000 0.000 0.301 596 G C 0.772 175.691 174.900 0.031 0.000 1.233 596 G CA 1.237 46.355 45.100 0.030 0.000 0.993 596 G HN 0.920 nan 8.290 nan 0.000 0.553 597 A N -0.326 122.510 122.820 0.027 0.000 2.067 597 A HA 0.536 4.857 4.320 0.000 0.000 0.219 597 A C 2.221 179.829 177.584 0.040 0.000 1.158 597 A CA 2.498 54.552 52.037 0.029 0.000 0.661 597 A CB -0.668 18.342 19.000 0.017 0.000 0.801 597 A HN 2.898 nan 8.150 nan 0.000 0.452 598 G N -2.336 106.492 108.800 0.046 0.000 2.270 598 G HA2 0.150 4.111 3.960 0.000 0.000 0.268 598 G HA3 0.150 4.111 3.960 0.000 0.000 0.268 598 G C -0.733 174.218 174.900 0.086 0.000 1.312 598 G CA -0.220 44.923 45.100 0.071 0.000 1.050 598 G HN 0.685 nan 8.290 nan 0.000 0.474 599 H N 0.050 119.122 119.070 0.004 0.000 2.690 599 H HA 0.518 5.075 4.556 0.000 0.000 0.314 599 H C 1.045 176.356 175.328 -0.029 0.000 1.069 599 H CA 0.331 56.373 56.048 -0.011 0.000 1.436 599 H CB 0.876 30.619 29.762 -0.031 0.000 1.462 599 H HN 0.530 nan 8.280 nan 0.000 0.511 600 V N 4.782 124.458 119.914 -0.397 0.000 2.720 600 V HA -0.076 4.044 4.120 0.000 0.000 0.307 600 V C 0.710 176.697 176.094 -0.178 0.000 1.071 600 V CA 0.623 62.777 62.300 -0.243 0.000 1.199 600 V CB 0.330 32.005 31.823 -0.246 0.000 0.900 600 V HN 0.840 nan 8.190 nan 0.000 0.494 601 D N 6.174 126.531 120.400 -0.071 0.000 2.443 601 D HA 0.306 4.946 4.640 0.000 0.000 0.281 601 D C -1.530 174.754 176.300 -0.027 0.000 1.210 601 D CA -1.884 52.089 54.000 -0.047 0.000 0.875 601 D CB 1.805 42.596 40.800 -0.014 0.000 1.125 601 D HN 0.229 nan 8.370 nan 0.000 0.503 602 P HA -0.196 nan 4.420 nan 0.000 0.217 602 P C 1.235 178.541 177.300 0.010 0.000 1.162 602 P CA 1.088 64.185 63.100 -0.005 0.000 0.901 602 P CB 0.465 32.152 31.700 -0.022 0.000 0.793 603 N N -0.412 118.275 118.700 -0.020 0.000 2.061 603 N HA -0.159 4.581 4.740 0.000 0.000 0.193 603 N C 1.916 177.441 175.510 0.026 0.000 1.030 603 N CA 1.191 54.236 53.050 -0.008 0.000 0.856 603 N CB -0.658 37.806 38.487 -0.040 0.000 1.023 603 N HN 0.240 nan 8.380 nan 0.000 0.424 604 R N 0.675 121.191 120.500 0.027 0.000 2.081 604 R HA 0.037 4.377 4.340 0.000 0.000 0.235 604 R C 2.113 178.476 176.300 0.105 0.000 1.131 604 R CA 1.143 57.277 56.100 0.057 0.000 0.960 604 R CB -0.371 29.957 30.300 0.047 0.000 0.856 604 R HN 0.194 nan 8.270 nan 0.000 0.436 605 A N 1.207 124.087 122.820 0.100 0.000 2.131 605 A HA -0.161 4.159 4.320 0.000 0.000 0.220 605 A C 2.013 179.724 177.584 0.212 0.000 1.158 605 A CA 0.968 53.094 52.037 0.148 0.000 0.665 605 A CB -0.376 18.696 19.000 0.120 0.000 0.795 605 A HN 0.266 nan 8.150 nan 0.000 0.460 606 L N -0.850 120.471 121.223 0.163 0.000 2.201 606 L HA 0.030 4.370 4.340 0.000 0.000 0.212 606 L C 0.326 177.359 176.870 0.273 0.000 1.105 606 L CA 1.795 56.742 54.840 0.178 0.000 0.775 606 L CB 0.111 42.220 42.059 0.083 0.000 0.913 606 L HN 0.337 nan 8.230 nan 0.000 0.440 607 D N -0.870 119.679 120.400 0.249 0.000 2.552 607 D HA 0.214 4.854 4.640 0.000 0.000 0.285 607 D C -2.042 174.466 176.300 0.348 0.000 1.206 607 D CA -1.076 53.103 54.000 0.299 0.000 0.826 607 D CB 1.120 42.067 40.800 0.246 0.000 1.179 607 D HN 0.153 nan 8.370 nan 0.000 0.508 608 P HA 0.124 nan 4.420 nan 0.000 0.235 608 P C 1.135 178.495 177.300 0.100 0.000 1.177 608 P CA 1.033 64.257 63.100 0.208 0.000 0.785 608 P CB 0.908 32.681 31.700 0.122 0.000 0.885 609 G N 0.476 109.203 108.800 -0.122 0.000 4.039 609 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 609 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 609 G C -0.101 174.538 174.900 -0.435 0.000 1.391 609 G CA 0.297 45.047 45.100 -0.583 0.000 0.920 609 G HN 0.342 nan 8.290 nan 0.000 0.599 610 L N 1.018 121.992 121.223 -0.414 0.000 2.362 610 L HA 0.764 5.104 4.340 0.000 0.000 0.271 610 L C 0.196 176.806 176.870 -0.434 0.000 1.002 610 L CA -1.244 53.272 54.840 -0.541 0.000 0.818 610 L CB 2.285 43.903 42.059 -0.734 0.000 1.298 610 L HN 0.610 nan 8.230 nan 0.000 0.420 611 V N -0.999 118.614 119.914 -0.501 0.000 2.735 611 V HA 0.488 4.608 4.120 0.000 0.000 0.310 611 V C -1.159 174.670 176.094 -0.442 0.000 1.061 611 V CA -0.748 61.293 62.300 -0.432 0.000 0.913 611 V CB 1.615 33.090 31.823 -0.581 0.000 1.005 611 V HN 0.521 nan 8.190 nan 0.000 0.428 612 Y N 2.544 122.684 120.300 -0.267 0.000 2.600 612 Y HA 0.459 5.009 4.550 0.000 0.000 0.351 612 Y C 0.664 176.424 175.900 -0.232 0.000 1.042 612 Y CA 0.075 58.037 58.100 -0.229 0.000 1.333 612 Y CB 0.393 38.723 38.460 -0.216 0.000 1.172 612 Y HN 0.774 nan 8.280 nan 0.000 0.517 613 D N 1.880 122.203 120.400 -0.129 0.000 2.423 613 D HA 0.768 5.408 4.640 0.000 0.000 0.255 613 D C -0.698 175.556 176.300 -0.077 0.000 1.174 613 D CA -0.111 53.811 54.000 -0.130 0.000 1.008 613 D CB 1.571 42.269 40.800 -0.171 0.000 1.101 613 D HN 0.565 nan 8.370 nan 0.000 0.516 614 A N -0.259 122.529 122.820 -0.054 0.000 2.597 614 A HA 0.590 4.910 4.320 0.000 0.000 0.292 614 A C -0.644 176.947 177.584 0.011 0.000 1.057 614 A CA -0.515 51.489 52.037 -0.056 0.000 0.674 614 A CB 1.059 19.993 19.000 -0.110 0.000 1.278 614 A HN 0.524 nan 8.150 nan 0.000 0.416 615 T N -1.451 113.101 114.554 -0.003 0.000 2.930 615 T HA 0.734 5.084 4.350 0.000 0.000 0.290 615 T C -2.355 172.428 174.700 0.138 0.000 1.052 615 T CA -1.837 60.297 62.100 0.057 0.000 1.017 615 T CB 1.666 70.545 68.868 0.018 0.000 1.137 615 T HN 0.177 nan 8.240 nan 0.000 0.511 616 P HA -0.164 nan 4.420 nan 0.000 0.215 616 P C 1.691 179.060 177.300 0.116 0.000 1.157 616 P CA 1.180 64.347 63.100 0.112 0.000 0.874 616 P CB 0.064 31.776 31.700 0.020 0.000 0.790 617 Q N 0.140 119.985 119.800 0.075 0.000 2.152 617 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 617 Q C 1.679 177.713 176.000 0.057 0.000 0.985 617 Q CA 1.847 57.693 55.803 0.071 0.000 0.863 617 Q CB -1.256 27.508 28.738 0.043 0.000 0.904 617 Q HN 0.227 nan 8.270 nan 0.000 0.422 618 D N -1.271 119.126 120.400 -0.005 0.000 2.178 618 D HA -0.162 4.478 4.640 0.000 0.000 0.201 618 D C 1.488 177.704 176.300 -0.141 0.000 0.980 618 D CA 1.135 55.067 54.000 -0.114 0.000 0.842 618 D CB -0.145 40.508 40.800 -0.247 0.000 0.948 618 D HN 0.431 nan 8.370 nan 0.000 0.472 619 Y N 0.594 120.908 120.300 0.024 0.000 2.243 619 Y HA -0.112 4.438 4.550 0.000 0.000 0.293 619 Y C 2.579 178.592 175.900 0.187 0.000 1.124 619 Y CA 0.203 58.332 58.100 0.048 0.000 1.159 619 Y CB -0.474 37.851 38.460 -0.225 0.000 1.008 619 Y HN -0.213 nan 8.280 nan 0.000 0.527 620 V N 0.779 120.899 119.914 0.343 0.000 2.252 620 V HA -0.368 3.752 4.120 0.000 0.000 0.249 620 V C 1.897 178.163 176.094 0.287 0.000 1.056 620 V CA 2.218 64.743 62.300 0.374 0.000 1.022 620 V CB -0.663 31.338 31.823 0.297 0.000 0.641 620 V HN 0.477 nan 8.190 nan 0.000 0.445 621 N N -0.089 118.719 118.700 0.179 0.000 2.149 621 N HA -0.157 4.583 4.740 0.000 0.000 0.188 621 N C 1.746 177.337 175.510 0.135 0.000 1.019 621 N CA 1.373 54.498 53.050 0.124 0.000 0.857 621 N CB -0.483 38.041 38.487 0.061 0.000 0.997 621 N HN 0.459 nan 8.380 nan 0.000 0.426 622 L N 0.172 121.485 121.223 0.149 0.000 2.005 622 L HA -0.089 4.252 4.340 0.000 0.000 0.207 622 L C 2.093 179.090 176.870 0.212 0.000 1.072 622 L CA 0.985 55.920 54.840 0.157 0.000 0.744 622 L CB -0.327 41.822 42.059 0.150 0.000 0.895 622 L HN 0.096 nan 8.230 nan 0.000 0.433 623 L N 0.006 121.405 121.223 0.294 0.000 2.043 623 L HA -0.296 4.044 4.340 0.000 0.000 0.212 623 L C 2.610 179.649 176.870 0.281 0.000 1.075 623 L CA 1.928 56.926 54.840 0.264 0.000 0.752 623 L CB -1.036 41.072 42.059 0.080 0.000 0.891 623 L HN 0.393 nan 8.230 nan 0.000 0.432 624 c N -0.556 118.244 118.600 0.334 0.000 2.425 624 c HA -0.117 4.453 4.570 0.000 0.000 0.277 624 c C 3.121 177.283 174.090 0.120 0.000 1.280 624 c CA 1.196 57.694 56.329 0.282 0.000 1.744 624 c CB -1.163 41.451 42.510 0.174 0.000 1.989 624 c HN 0.829 nan 8.230 nan 0.000 0.491 625 S N -0.233 115.524 115.700 0.095 0.000 2.561 625 S HA 0.004 4.474 4.470 0.000 0.000 0.225 625 S C 1.326 175.929 174.600 0.004 0.000 0.977 625 S CA 0.646 58.877 58.200 0.051 0.000 0.926 625 S CB -0.415 62.831 63.200 0.075 0.000 0.769 625 S HN 0.419 nan 8.310 nan 0.000 0.533 626 L N 1.576 122.757 121.223 -0.071 0.000 2.376 626 L HA 0.219 4.559 4.340 0.000 0.000 0.219 626 L C 0.320 176.945 176.870 -0.408 0.000 1.133 626 L CA 0.445 55.099 54.840 -0.310 0.000 0.816 626 L CB -1.515 40.129 42.059 -0.693 0.000 0.933 626 L HN 0.264 nan 8.230 nan 0.000 0.449 627 N N -0.601 117.977 118.700 -0.203 0.000 2.727 627 N HA -0.232 4.508 4.740 0.000 0.000 0.251 627 N C -0.344 175.160 175.510 -0.010 0.000 1.040 627 N CA 0.662 53.675 53.050 -0.061 0.000 0.712 627 N CB -1.758 36.717 38.487 -0.019 0.000 0.912 627 N HN 0.213 nan 8.380 nan 0.000 0.545 628 F N -0.121 119.941 119.950 0.187 0.000 2.370 628 F HA 0.273 4.800 4.527 0.000 0.000 0.319 628 F C 1.956 177.790 175.800 0.057 0.000 1.129 628 F CA -0.711 57.362 58.000 0.121 0.000 1.109 628 F CB 0.547 39.632 39.000 0.142 0.000 1.262 628 F HN 0.043 nan 8.300 nan 0.000 0.534 629 T N -1.877 112.783 114.554 0.177 0.000 2.855 629 T HA 0.009 4.359 4.350 0.000 0.000 0.314 629 T C 0.863 175.543 174.700 -0.033 0.000 1.077 629 T CA -0.448 61.671 62.100 0.033 0.000 1.095 629 T CB 0.762 69.602 68.868 -0.048 0.000 0.987 629 T HN 0.790 nan 8.240 nan 0.000 0.546 630 E N 0.330 120.414 120.200 -0.193 0.000 2.418 630 E HA -0.140 4.210 4.350 0.000 0.000 0.197 630 E C 1.729 178.195 176.600 -0.224 0.000 1.026 630 E CA 0.908 56.998 56.400 -0.516 0.000 0.862 630 E CB -0.076 29.204 29.700 -0.699 0.000 0.799 630 E HN 0.906 nan 8.360 nan 0.000 0.518 631 E N 1.458 121.574 120.200 -0.139 0.000 2.051 631 E HA -0.167 4.183 4.350 0.000 0.000 0.189 631 E C 2.142 178.668 176.600 -0.123 0.000 0.979 631 E CA 0.743 57.076 56.400 -0.111 0.000 0.803 631 E CB 0.128 29.762 29.700 -0.111 0.000 0.761 631 E HN 0.288 nan 8.360 nan 0.000 0.451 632 Q N -0.165 119.519 119.800 -0.193 0.000 2.061 632 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 632 Q C 2.031 177.963 176.000 -0.112 0.000 0.984 632 Q CA 1.820 57.436 55.803 -0.312 0.000 0.846 632 Q CB -0.321 28.028 28.738 -0.649 0.000 0.902 632 Q HN 0.331 nan 8.270 nan 0.000 0.421 633 F N 1.668 121.558 119.950 -0.099 0.000 2.095 633 F HA -0.262 4.265 4.527 0.000 0.000 0.298 633 F C 2.013 177.745 175.800 -0.114 0.000 1.104 633 F CA 1.366 59.353 58.000 -0.021 0.000 1.232 633 F CB 0.129 39.107 39.000 -0.036 0.000 0.987 633 F HN -0.138 nan 8.300 nan 0.000 0.475 634 K N 0.024 120.484 120.400 0.100 0.000 2.097 634 K HA -0.098 4.222 4.320 0.000 0.000 0.205 634 K C 2.037 178.567 176.600 -0.117 0.000 1.050 634 K CA 1.633 57.927 56.287 0.012 0.000 0.938 634 K CB -0.965 31.548 32.500 0.023 0.000 0.718 634 K HN 0.304 nan 8.250 nan 0.000 0.442 635 T N 1.937 116.417 114.554 -0.123 0.000 2.684 635 T HA -0.099 4.251 4.350 0.000 0.000 0.267 635 T C 2.005 176.598 174.700 -0.179 0.000 1.036 635 T CA 1.297 63.324 62.100 -0.122 0.000 1.148 635 T CB -0.119 68.696 68.868 -0.089 0.000 0.863 635 T HN 0.163 nan 8.240 nan 0.000 0.436 636 I N 0.893 121.298 120.570 -0.275 0.000 2.406 636 I HA -0.002 4.168 4.170 0.000 0.000 0.249 636 I C 2.743 178.498 176.117 -0.604 0.000 1.122 636 I CA 0.774 61.837 61.300 -0.396 0.000 1.431 636 I CB -0.353 37.376 38.000 -0.451 0.000 1.087 636 I HN 0.160 nan 8.210 nan 0.000 0.424 637 A N 1.381 123.802 122.820 -0.665 0.000 2.167 637 A HA -0.065 4.255 4.320 0.000 0.000 0.214 637 A C 2.305 179.728 177.584 -0.268 0.000 1.151 637 A CA 0.439 52.059 52.037 -0.695 0.000 0.735 637 A CB -0.359 18.155 19.000 -0.810 0.000 0.802 637 A HN 0.333 nan 8.150 nan 0.000 0.467 638 R N 0.493 120.891 120.500 -0.170 0.000 2.062 638 R HA -0.041 4.299 4.340 0.000 0.000 0.229 638 R C 1.427 177.699 176.300 -0.046 0.000 1.128 638 R CA 1.778 57.806 56.100 -0.121 0.000 0.960 638 R CB -1.058 29.188 30.300 -0.090 0.000 0.855 638 R HN 0.584 nan 8.270 nan 0.000 0.432 639 S N 0.024 115.709 115.700 -0.026 0.000 2.754 639 S HA 0.143 4.613 4.470 0.000 0.000 0.247 639 S C 0.911 175.525 174.600 0.024 0.000 1.031 639 S CA -0.217 57.987 58.200 0.006 0.000 1.014 639 S CB 0.480 63.679 63.200 -0.002 0.000 0.918 639 S HN 0.310 nan 8.310 nan 0.000 0.519 640 S N 0.326 116.047 115.700 0.036 0.000 2.511 640 S HA 0.729 5.199 4.470 0.000 0.000 0.214 640 S C 0.584 175.243 174.600 0.099 0.000 0.997 640 S CA 0.113 58.351 58.200 0.063 0.000 0.908 640 S CB 0.292 63.542 63.200 0.084 0.000 0.803 640 S HN 1.031 nan 8.310 nan 0.000 0.504 641 A N 1.292 124.183 122.820 0.118 0.000 2.610 641 A HA 0.756 5.076 4.320 0.000 0.000 0.291 641 A C -0.629 177.090 177.584 0.226 0.000 1.086 641 A CA -0.488 51.654 52.037 0.176 0.000 0.677 641 A CB 0.983 20.131 19.000 0.246 0.000 1.278 641 A HN 0.590 nan 8.150 nan 0.000 0.414 642 S N -0.028 115.800 115.700 0.213 0.000 2.607 642 S HA 0.714 5.184 4.470 0.000 0.000 0.303 642 S C -0.161 174.520 174.600 0.135 0.000 1.086 642 S CA -0.486 57.826 58.200 0.187 0.000 0.995 642 S CB 1.086 64.342 63.200 0.095 0.000 1.084 642 S HN 0.984 nan 8.310 nan 0.000 0.507 646 S N -0.728 114.921 115.700 -0.086 0.000 2.540 646 S HA 0.210 4.680 4.470 0.000 0.000 0.218 646 S C 0.315 174.888 174.600 -0.046 0.000 0.977 646 S CA 0.079 58.233 58.200 -0.077 0.000 0.918 646 S CB -0.149 63.015 63.200 -0.060 0.000 0.806 646 S HN 0.649 nan 8.310 nan 0.000 0.496 647 N N 3.160 121.844 118.700 -0.027 0.000 2.757 647 N HA 0.295 5.035 4.740 0.000 0.000 0.296 647 N C -3.090 172.423 175.510 0.005 0.000 1.874 647 N CA -1.061 51.983 53.050 -0.009 0.000 0.885 647 N CB 1.048 39.535 38.487 -0.001 0.000 1.242 647 N HN 0.336 nan 8.380 nan 0.000 0.488 648 P HA 0.004 nan 4.420 nan 0.000 0.264 648 P C -0.191 177.126 177.300 0.028 0.000 1.183 648 P CA 0.435 63.548 63.100 0.021 0.000 0.763 648 P CB 0.934 32.638 31.700 0.006 0.000 0.807 649 S N 1.152 116.879 115.700 0.045 0.000 2.616 649 S HA 0.487 4.957 4.470 0.000 0.000 0.276 649 S C 0.396 175.033 174.600 0.063 0.000 1.159 649 S CA -0.108 58.118 58.200 0.044 0.000 1.000 649 S CB 0.433 63.650 63.200 0.027 0.000 1.117 649 S HN 0.433 nan 8.310 nan 0.000 0.464 650 A N 2.977 125.845 122.820 0.080 0.000 2.147 650 A HA 0.257 4.577 4.320 0.000 0.000 0.211 650 A C 0.848 178.502 177.584 0.116 0.000 1.160 650 A CA 0.344 52.454 52.037 0.121 0.000 0.781 650 A CB -0.146 18.944 19.000 0.149 0.000 0.842 650 A HN 0.687 nan 8.150 nan 0.000 0.475 651 D N 1.554 122.009 120.400 0.091 0.000 2.671 651 D HA 0.091 4.731 4.640 0.000 0.000 0.228 651 D C -0.151 176.180 176.300 0.051 0.000 1.102 651 D CA -0.055 54.006 54.000 0.102 0.000 1.044 651 D CB -0.450 40.412 40.800 0.104 0.000 1.113 651 D HN 0.200 nan 8.370 nan 0.000 0.480 652 L N 2.322 123.562 121.223 0.027 0.000 2.455 652 L HA 0.069 4.410 4.340 0.000 0.000 0.272 652 L C 0.366 177.232 176.870 -0.006 0.000 1.174 652 L CA 0.022 54.842 54.840 -0.033 0.000 0.869 652 L CB 0.360 42.377 42.059 -0.069 0.000 1.130 652 L HN 0.146 nan 8.230 nan 0.000 0.474 653 N N 4.725 123.405 118.700 -0.033 0.000 2.416 653 N HA -0.037 4.704 4.740 0.000 0.000 0.291 653 N C -1.283 174.221 175.510 -0.010 0.000 1.257 653 N CA 0.387 53.429 53.050 -0.014 0.000 1.043 653 N CB -0.458 38.017 38.487 -0.020 0.000 1.441 653 N HN 0.405 nan 8.380 nan 0.000 0.490 654 Y N 3.489 123.630 120.300 -0.265 0.000 2.429 654 Y HA 0.421 4.971 4.550 0.000 0.000 0.342 654 Y C -1.672 173.821 175.900 -0.679 0.000 1.004 654 Y CA -2.205 55.681 58.100 -0.357 0.000 1.075 654 Y CB 2.027 40.299 38.460 -0.313 0.000 1.214 654 Y HN 0.433 nan 8.280 nan 0.000 0.455 655 P HA 0.022 nan 4.420 nan 0.000 0.263 655 P C -0.805 176.123 177.300 -0.620 0.000 1.386 655 P CA 0.666 63.199 63.100 -0.944 0.000 0.797 655 P CB -0.051 31.300 31.700 -0.581 0.000 1.381 656 S N -1.017 114.340 115.700 -0.571 0.000 2.625 656 S HA 0.719 5.190 4.470 0.000 0.000 0.271 656 S C -1.401 172.750 174.600 -0.749 0.000 1.161 656 S CA -0.762 57.192 58.200 -0.410 0.000 0.820 656 S CB 1.054 64.209 63.200 -0.074 0.000 1.137 656 S HN -0.133 nan 8.310 nan 0.000 0.470 657 F N 0.500 120.329 119.950 -0.201 0.000 2.547 657 F HA 0.709 5.236 4.527 0.000 0.000 0.316 657 F C -0.364 175.231 175.800 -0.342 0.000 1.121 657 F CA -0.771 56.974 58.000 -0.424 0.000 0.911 657 F CB 1.925 40.612 39.000 -0.522 0.000 1.179 657 F HN 0.746 nan 8.300 nan 0.000 0.443 658 I N 2.328 122.765 120.570 -0.222 0.000 2.533 658 I HA 0.837 5.007 4.170 0.000 0.000 0.290 658 I C -1.350 174.760 176.117 -0.012 0.000 1.056 658 I CA -0.614 60.621 61.300 -0.109 0.000 1.057 658 I CB 1.534 39.476 38.000 -0.096 0.000 1.240 658 I HN 0.710 nan 8.210 nan 0.000 0.423 659 A N 8.378 131.179 122.820 -0.032 0.000 2.310 659 A HA 0.732 5.052 4.320 0.000 0.000 0.304 659 A C -1.250 176.317 177.584 -0.028 0.000 1.231 659 A CA -0.474 51.538 52.037 -0.041 0.000 0.799 659 A CB 0.633 19.330 19.000 -0.506 0.000 1.162 659 A HN 0.667 nan 8.150 nan 0.000 0.486 660 L N 2.411 123.733 121.223 0.166 0.000 2.344 660 L HA 0.704 5.044 4.340 0.000 0.000 0.272 660 L C -0.568 176.517 176.870 0.359 0.000 1.035 660 L CA -0.832 54.088 54.840 0.134 0.000 0.807 660 L CB 1.323 43.394 42.059 0.020 0.000 1.237 660 L HN 0.753 nan 8.230 nan 0.000 0.442 661 Y N -0.203 120.235 120.300 0.229 0.000 2.396 661 Y HA 0.556 5.106 4.550 0.000 0.000 0.332 661 Y C -0.212 175.798 175.900 0.184 0.000 1.034 661 Y CA -1.132 57.108 58.100 0.232 0.000 1.057 661 Y CB 1.212 39.849 38.460 0.295 0.000 1.220 661 Y HN 0.516 nan 8.280 nan 0.000 0.440 662 S N 3.784 119.640 115.700 0.261 0.000 2.566 662 S HA 0.167 4.637 4.470 0.000 0.000 0.280 662 S C 0.724 175.530 174.600 0.343 0.000 1.343 662 S CA 0.001 58.311 58.200 0.182 0.000 1.036 662 S CB 0.234 63.496 63.200 0.103 0.000 0.866 662 S HN 0.983 nan 8.310 nan 0.000 0.526 663 I N 0.582 121.292 120.570 0.234 0.000 3.936 663 I HA 0.430 4.600 4.170 0.000 0.000 0.330 663 I C -0.231 175.907 176.117 0.035 0.000 1.509 663 I CA -0.077 61.407 61.300 0.307 0.000 1.126 663 I CB -0.836 37.378 38.000 0.357 0.000 1.115 663 I HN 0.585 nan 8.210 nan 0.000 0.424 664 E N 2.646 122.832 120.200 -0.023 0.000 2.028 664 E HA 0.534 4.884 4.350 0.000 0.000 0.275 664 E C 0.721 177.241 176.600 -0.134 0.000 1.171 664 E CA 0.182 56.548 56.400 -0.057 0.000 1.186 664 E CB 0.075 29.762 29.700 -0.021 0.000 1.256 664 E HN 0.694 nan 8.360 nan 0.000 0.474 665 G N 2.088 110.749 108.800 -0.232 0.000 2.301 665 G HA2 -0.198 3.762 3.960 0.000 0.000 0.194 665 G HA3 -0.198 3.762 3.960 0.000 0.000 0.194 665 G C -0.752 173.855 174.900 -0.488 0.000 1.266 665 G CA -1.039 43.903 45.100 -0.263 0.000 1.210 665 G HN 0.337 nan 8.290 nan 0.000 0.524 666 N N 0.496 118.989 118.700 -0.344 0.000 2.518 666 N HA 0.497 5.237 4.740 0.000 0.000 0.266 666 N C -0.651 174.617 175.510 -0.404 0.000 1.196 666 N CA 0.389 53.242 53.050 -0.330 0.000 0.947 666 N CB 0.344 38.748 38.487 -0.137 0.000 1.098 666 N HN 0.307 nan 8.380 nan 0.000 0.450 667 F N 0.106 120.050 119.950 -0.011 0.000 2.410 667 F HA 0.267 4.794 4.527 0.000 0.000 0.349 667 F C 1.208 176.975 175.800 -0.056 0.000 1.117 667 F CA -0.400 57.579 58.000 -0.034 0.000 1.104 667 F CB 1.537 40.502 39.000 -0.058 0.000 1.122 667 F HN 0.113 nan 8.300 nan 0.000 0.483 668 T N 4.991 119.604 114.554 0.098 0.000 2.893 668 T HA 0.287 4.637 4.350 0.000 0.000 0.293 668 T C -0.913 173.760 174.700 -0.045 0.000 1.027 668 T CA -0.733 61.374 62.100 0.013 0.000 0.988 668 T CB 0.998 69.859 68.868 -0.012 0.000 1.043 668 T HN 0.498 nan 8.240 nan 0.000 0.461 669 L N 5.945 127.130 121.223 -0.064 0.000 2.706 669 L HA 0.139 4.480 4.340 0.000 0.000 0.282 669 L C -1.108 175.659 176.870 -0.171 0.000 1.219 669 L CA 1.214 55.985 54.840 -0.115 0.000 0.935 669 L CB -0.934 41.081 42.059 -0.075 0.000 1.204 669 L HN 0.641 nan 8.230 nan 0.000 0.491 670 L N 4.951 125.972 121.223 -0.336 0.000 2.319 670 L HA 0.597 4.937 4.340 0.000 0.000 0.267 670 L C -0.202 176.428 176.870 -0.400 0.000 1.011 670 L CA -0.677 53.915 54.840 -0.413 0.000 0.818 670 L CB 2.183 43.867 42.059 -0.626 0.000 1.316 670 L HN 0.662 nan 8.230 nan 0.000 0.432 671 E N 1.416 121.500 120.200 -0.194 0.000 2.340 671 E HA 0.519 4.869 4.350 0.000 0.000 0.273 671 E C -1.623 175.004 176.600 0.045 0.000 0.891 671 E CA -0.618 55.766 56.400 -0.027 0.000 0.757 671 E CB 2.675 32.359 29.700 -0.027 0.000 1.231 671 E HN 0.463 nan 8.360 nan 0.000 0.439 672 Q N 2.097 121.942 119.800 0.076 0.000 2.345 672 Q HA 0.441 4.781 4.340 0.000 0.000 0.275 672 Q C -1.909 173.863 176.000 -0.379 0.000 1.063 672 Q CA -0.664 55.055 55.803 -0.140 0.000 0.819 672 Q CB 1.922 30.616 28.738 -0.072 0.000 1.356 672 Q HN 0.409 nan 8.270 nan 0.000 0.418 673 K N 2.719 122.794 120.400 -0.541 0.000 2.426 673 K HA 0.535 4.856 4.320 0.000 0.000 0.254 673 K C -1.364 174.908 176.600 -0.546 0.000 0.936 673 K CA -0.516 55.523 56.287 -0.413 0.000 0.801 673 K CB 1.283 33.694 32.500 -0.149 0.000 1.139 673 K HN 0.451 nan 8.250 nan 0.000 0.424 674 F N 1.692 121.728 119.950 0.144 0.000 2.482 674 F HA 0.419 4.946 4.527 0.000 0.000 0.331 674 F C 0.234 176.122 175.800 0.146 0.000 1.115 674 F CA -0.906 57.210 58.000 0.193 0.000 0.955 674 F CB 1.609 40.841 39.000 0.387 0.000 1.136 674 F HN 0.175 nan 8.300 nan 0.000 0.452 675 K N 3.514 124.061 120.400 0.244 0.000 2.235 675 K HA 0.579 4.899 4.320 0.000 0.000 0.266 675 K C -0.702 175.903 176.600 0.009 0.000 0.980 675 K CA -0.735 55.601 56.287 0.082 0.000 0.849 675 K CB 0.755 33.282 32.500 0.045 0.000 1.098 675 K HN 0.554 nan 8.250 nan 0.000 0.445 676 R N 1.929 122.299 120.500 -0.217 0.000 2.744 676 R HA 0.404 4.744 4.340 0.000 0.000 0.279 676 R C -1.034 175.081 176.300 -0.309 0.000 0.977 676 R CA -0.765 55.185 56.100 -0.250 0.000 0.906 676 R CB 2.204 32.333 30.300 -0.285 0.000 1.197 676 R HN 0.625 nan 8.270 nan 0.000 0.463 677 T N 0.925 115.392 114.554 -0.145 0.000 2.807 677 T HA 0.415 4.765 4.350 0.000 0.000 0.279 677 T C -0.889 173.668 174.700 -0.238 0.000 0.993 677 T CA -0.533 61.472 62.100 -0.159 0.000 0.970 677 T CB 1.934 70.740 68.868 -0.104 0.000 0.950 677 T HN 0.193 nan 8.240 nan 0.000 0.441 678 V N 3.681 123.418 119.914 -0.294 0.000 2.483 678 V HA 0.672 4.792 4.120 0.000 0.000 0.297 678 V C -0.008 175.911 176.094 -0.292 0.000 1.027 678 V CA -0.435 61.568 62.300 -0.496 0.000 0.855 678 V CB 1.862 33.243 31.823 -0.737 0.000 0.995 678 V HN 1.016 nan 8.190 nan 0.000 0.424 679 T N 4.080 118.430 114.554 -0.340 0.000 2.875 679 T HA 0.381 4.731 4.350 0.000 0.000 0.284 679 T C -0.116 174.327 174.700 -0.428 0.000 0.995 679 T CA -0.503 61.438 62.100 -0.265 0.000 1.060 679 T CB 0.898 69.633 68.868 -0.222 0.000 0.967 679 T HN 0.807 nan 8.240 nan 0.000 0.476 680 N N 3.438 121.866 118.700 -0.453 0.000 2.406 680 N HA 0.213 4.954 4.740 0.000 0.000 0.251 680 N C 0.778 176.090 175.510 -0.331 0.000 1.069 680 N CA -0.405 52.286 53.050 -0.599 0.000 0.947 680 N CB 0.909 38.921 38.487 -0.792 0.000 1.111 680 N HN 0.538 nan 8.380 nan 0.000 0.497 681 V N 1.327 121.054 119.914 -0.313 0.000 3.621 681 V HA 0.510 4.630 4.120 0.000 0.000 0.285 681 V C 1.161 177.210 176.094 -0.075 0.000 1.346 681 V CA 0.020 62.228 62.300 -0.154 0.000 1.104 681 V CB -0.612 31.122 31.823 -0.148 0.000 0.913 681 V HN 0.475 nan 8.190 nan 0.000 0.432 686 A N 0.694 123.601 122.820 0.144 0.000 2.567 686 A HA 0.998 5.318 4.320 0.000 0.000 0.291 686 A C -0.453 177.242 177.584 0.185 0.000 1.048 686 A CA 0.204 52.285 52.037 0.073 0.000 0.661 686 A CB 0.715 19.694 19.000 -0.035 0.000 1.288 686 A HN 2.557 nan 8.150 nan 0.000 0.424 687 T N -0.980 113.585 114.554 0.018 0.000 2.893 687 T HA 0.775 5.125 4.350 0.000 0.000 0.293 687 T C -1.424 173.268 174.700 -0.013 0.000 1.027 687 T CA -0.392 61.793 62.100 0.142 0.000 0.988 687 T CB 1.029 69.953 68.868 0.093 0.000 1.043 687 T HN 0.748 nan 8.240 nan 0.000 0.461 688 Y N 0.976 121.455 120.300 0.298 0.000 2.446 688 Y HA 0.634 5.184 4.550 0.000 0.000 0.345 688 Y C 0.345 176.454 175.900 0.348 0.000 0.984 688 Y CA -1.059 57.261 58.100 0.367 0.000 1.058 688 Y CB 2.273 41.074 38.460 0.569 0.000 1.220 688 Y HN 0.590 nan 8.280 nan 0.000 0.455 689 K N 1.734 122.310 120.400 0.293 0.000 2.206 689 K HA 0.767 5.087 4.320 0.000 0.000 0.264 689 K C -0.720 175.731 176.600 -0.248 0.000 0.967 689 K CA -0.822 55.499 56.287 0.057 0.000 0.844 689 K CB 1.659 34.165 32.500 0.010 0.000 1.099 689 K HN 0.742 nan 8.250 nan 0.000 0.441 690 A N 3.228 125.698 122.820 -0.583 0.000 2.362 690 A HA 0.168 4.488 4.320 0.000 0.000 0.276 690 A C -0.406 176.873 177.584 -0.509 0.000 1.153 690 A CA -0.128 51.290 52.037 -1.031 0.000 0.813 690 A CB 0.174 18.341 19.000 -1.388 0.000 1.081 690 A HN 0.697 nan 8.150 nan 0.000 0.507 691 K N 2.671 122.828 120.400 -0.404 0.000 2.185 691 K HA 0.575 4.895 4.320 0.000 0.000 0.269 691 K C -1.532 174.932 176.600 -0.227 0.000 0.987 691 K CA -0.603 55.544 56.287 -0.234 0.000 0.865 691 K CB 0.636 33.054 32.500 -0.136 0.000 1.090 691 K HN 0.486 nan 8.250 nan 0.000 0.450 692 L N 3.630 124.751 121.223 -0.171 0.000 2.334 692 L HA 0.465 4.805 4.340 0.000 0.000 0.276 692 L C -0.501 176.316 176.870 -0.088 0.000 1.014 692 L CA -0.253 54.502 54.840 -0.141 0.000 0.815 692 L CB 1.542 43.519 42.059 -0.136 0.000 1.268 692 L HN 0.584 nan 8.230 nan 0.000 0.428 693 K N 2.442 122.800 120.400 -0.070 0.000 2.604 693 K HA 0.747 5.067 4.320 0.000 0.000 0.247 693 K C -1.066 175.511 176.600 -0.038 0.000 0.956 693 K CA -0.479 55.781 56.287 -0.045 0.000 0.896 693 K CB 1.410 33.891 32.500 -0.032 0.000 1.131 693 K HN 0.743 nan 8.250 nan 0.000 0.440 694 A N 5.295 128.096 122.820 -0.032 0.000 2.409 694 A HA 0.414 4.735 4.320 0.000 0.000 0.262 694 A C -2.321 175.255 177.584 -0.014 0.000 1.113 694 A CA -1.281 50.743 52.037 -0.022 0.000 0.790 694 A CB -0.073 18.919 19.000 -0.013 0.000 1.046 694 A HN 0.517 nan 8.150 nan 0.000 0.496 695 P HA -0.003 nan 4.420 nan 0.000 0.267 695 P C 0.066 177.366 177.300 -0.001 0.000 1.195 695 P CA 0.040 63.135 63.100 -0.007 0.000 0.773 695 P CB 0.386 32.079 31.700 -0.013 0.000 0.837 696 K N 2.331 122.729 120.400 -0.003 0.000 2.542 696 K HA -0.099 4.222 4.320 0.000 0.000 0.276 696 K C 0.381 176.979 176.600 -0.003 0.000 0.963 696 K CA 0.263 56.547 56.287 -0.005 0.000 0.975 696 K CB -0.250 32.245 32.500 -0.009 0.000 0.901 696 K HN 0.402 nan 8.250 nan 0.000 0.506 697 N N 1.080 119.775 118.700 -0.007 0.000 2.707 697 N HA -0.219 4.521 4.740 0.000 0.000 0.253 697 N C -1.431 174.089 175.510 0.017 0.000 0.998 697 N CA 1.520 54.566 53.050 -0.008 0.000 0.751 697 N CB -1.131 37.337 38.487 -0.031 0.000 0.920 697 N HN 0.663 nan 8.380 nan 0.000 0.539 698 S N -3.283 112.434 115.700 0.029 0.000 2.595 698 S HA 0.710 5.180 4.470 0.000 0.000 0.270 698 S C -0.423 174.204 174.600 0.045 0.000 1.145 698 S CA -0.222 58.016 58.200 0.065 0.000 0.825 698 S CB 2.334 65.599 63.200 0.108 0.000 1.107 698 S HN 0.400 nan 8.310 nan 0.000 0.461 699 T N -0.450 114.139 114.554 0.060 0.000 2.893 699 T HA 0.800 5.150 4.350 0.000 0.000 0.291 699 T C -0.217 174.510 174.700 0.046 0.000 1.028 699 T CA -0.711 61.411 62.100 0.036 0.000 0.995 699 T CB 1.079 69.963 68.868 0.026 0.000 1.051 699 T HN 1.616 nan 8.240 nan 0.000 0.470 700 I N -0.516 120.065 120.570 0.019 0.000 2.865 700 I HA 0.888 5.058 4.170 0.000 0.000 0.302 700 I C -1.112 175.003 176.117 -0.003 0.000 1.140 700 I CA -1.060 60.249 61.300 0.014 0.000 1.021 700 I CB 2.569 40.560 38.000 -0.015 0.000 1.233 700 I HN 0.956 nan 8.210 nan 0.000 0.427 701 S N 3.499 119.203 115.700 0.006 0.000 2.537 701 S HA 0.744 5.214 4.470 0.000 0.000 0.270 701 S C -1.221 173.394 174.600 0.023 0.000 1.142 701 S CA -0.686 57.515 58.200 0.001 0.000 0.870 701 S CB 1.742 64.950 63.200 0.014 0.000 1.112 701 S HN 0.878 nan 8.310 nan 0.000 0.466 702 V N 0.747 120.668 119.914 0.011 0.000 3.113 702 V HA 0.980 5.100 4.120 0.000 0.000 0.316 702 V C -0.855 175.302 176.094 0.104 0.000 1.125 702 V CA -0.140 62.207 62.300 0.078 0.000 1.026 702 V CB 2.150 33.967 31.823 -0.010 0.000 1.080 702 V HN 1.415 nan 8.190 nan 0.000 0.444 703 S N 4.249 120.067 115.700 0.198 0.000 2.582 703 S HA 0.558 5.028 4.470 0.000 0.000 0.287 703 S C -3.133 171.613 174.600 0.243 0.000 1.146 703 S CA -0.778 57.525 58.200 0.171 0.000 0.941 703 S CB 2.141 65.412 63.200 0.119 0.000 1.115 703 S HN 0.747 nan 8.310 nan 0.000 0.458 704 P HA 0.233 nan 4.420 nan 0.000 0.273 704 P C -0.133 177.272 177.300 0.175 0.000 1.250 704 P CA -0.101 63.091 63.100 0.154 0.000 0.793 704 P CB 0.440 32.217 31.700 0.127 0.000 1.011 705 Q N -0.330 119.532 119.800 0.103 0.000 2.403 705 Q HA 0.256 4.596 4.340 0.000 0.000 0.203 705 Q C 0.228 176.283 176.000 0.092 0.000 0.932 705 Q CA 0.492 56.321 55.803 0.044 0.000 0.945 705 Q CB -0.034 28.700 28.738 -0.006 0.000 1.045 705 Q HN 0.437 nan 8.270 nan 0.000 0.511 706 I N 0.566 121.245 120.570 0.181 0.000 2.752 706 I HA 0.320 4.490 4.170 0.000 0.000 0.295 706 I C -1.281 174.977 176.117 0.235 0.000 1.219 706 I CA -0.800 60.633 61.300 0.222 0.000 1.030 706 I CB 2.313 40.385 38.000 0.119 0.000 1.259 706 I HN -0.098 nan 8.210 nan 0.000 0.423 707 L N 6.056 127.456 121.223 0.295 0.000 2.372 707 L HA 0.583 4.923 4.340 0.000 0.000 0.274 707 L C -0.770 176.116 176.870 0.026 0.000 0.988 707 L CA -0.897 53.991 54.840 0.080 0.000 0.833 707 L CB 1.897 43.993 42.059 0.062 0.000 1.236 707 L HN 0.229 nan 8.230 nan 0.000 0.410 708 V N 2.762 122.563 119.914 -0.189 0.000 2.472 708 V HA 0.466 4.586 4.120 0.000 0.000 0.290 708 V C -0.563 175.310 176.094 -0.369 0.000 1.037 708 V CA -0.351 61.880 62.300 -0.115 0.000 0.908 708 V CB 1.585 33.375 31.823 -0.056 0.000 0.985 708 V HN 0.374 nan 8.190 nan 0.000 0.454 709 F N 2.670 122.656 119.950 0.060 0.000 2.507 709 F HA 0.486 5.013 4.527 0.000 0.000 0.328 709 F C 1.072 176.888 175.800 0.027 0.000 1.136 709 F CA -0.693 57.331 58.000 0.040 0.000 0.930 709 F CB 2.088 41.125 39.000 0.061 0.000 1.166 709 F HN 0.376 nan 8.300 nan 0.000 0.436 710 K N 1.471 121.963 120.400 0.153 0.000 2.062 710 K HA -0.029 4.291 4.320 0.000 0.000 0.205 710 K C -0.134 176.529 176.600 0.105 0.000 1.051 710 K CA 1.131 57.477 56.287 0.098 0.000 0.941 710 K CB 0.046 32.580 32.500 0.055 0.000 0.719 710 K HN 0.784 nan 8.250 nan 0.000 0.440 711 N N -0.943 117.832 118.700 0.126 0.000 3.185 711 N HA 0.037 4.777 4.740 0.000 0.000 0.238 711 N C -1.553 174.001 175.510 0.073 0.000 1.451 711 N CA -0.932 52.170 53.050 0.087 0.000 0.888 711 N CB 0.644 39.166 38.487 0.059 0.000 1.413 711 N HN -0.220 nan 8.380 nan 0.000 0.511 712 K N 0.041 120.464 120.400 0.039 0.000 2.586 712 K HA -0.083 4.238 4.320 0.000 0.000 0.280 712 K C -0.007 176.601 176.600 0.012 0.000 0.972 712 K CA 1.060 57.353 56.287 0.011 0.000 1.040 712 K CB -0.076 32.437 32.500 0.020 0.000 0.870 712 K HN 0.664 nan 8.250 nan 0.000 0.497 713 N N 0.286 118.971 118.700 -0.025 0.000 2.967 713 N HA -0.238 4.502 4.740 0.000 0.000 0.218 713 N C -0.525 174.988 175.510 0.006 0.000 0.870 713 N CA 1.416 54.451 53.050 -0.025 0.000 1.030 713 N CB -0.977 37.509 38.487 -0.002 0.000 1.027 713 N HN 0.842 nan 8.380 nan 0.000 0.603 714 E N 2.002 122.242 120.200 0.067 0.000 2.442 714 E HA 0.033 4.383 4.350 0.000 0.000 0.262 714 E C -0.375 176.331 176.600 0.177 0.000 1.004 714 E CA 0.548 57.028 56.400 0.133 0.000 0.928 714 E CB 0.502 30.335 29.700 0.223 0.000 0.937 714 E HN 0.098 nan 8.360 nan 0.000 0.446 715 K N 3.163 123.627 120.400 0.106 0.000 2.203 715 K HA 0.312 4.632 4.320 0.000 0.000 0.251 715 K C -0.749 175.877 176.600 0.043 0.000 0.944 715 K CA -0.800 55.537 56.287 0.083 0.000 0.829 715 K CB 1.803 34.299 32.500 -0.008 0.000 1.125 715 K HN 0.356 nan 8.250 nan 0.000 0.430 716 Q N 0.596 120.416 119.800 0.033 0.000 2.315 716 Q HA 0.358 4.698 4.340 0.000 0.000 0.273 716 Q C -1.520 174.441 176.000 -0.064 0.000 1.053 716 Q CA -0.309 55.434 55.803 -0.101 0.000 0.817 716 Q CB 2.390 30.912 28.738 -0.360 0.000 1.326 716 Q HN 0.609 nan 8.270 nan 0.000 0.423 717 S N 1.812 117.483 115.700 -0.049 0.000 2.664 717 S HA 0.872 5.342 4.470 0.000 0.000 0.304 717 S C -1.450 173.198 174.600 0.081 0.000 1.099 717 S CA -0.526 57.648 58.200 -0.043 0.000 1.003 717 S CB 0.838 64.008 63.200 -0.050 0.000 1.092 717 S HN 0.574 nan 8.310 nan 0.000 0.525 718 Y N -1.872 118.445 120.300 0.028 0.000 2.725 718 Y HA 0.754 5.304 4.550 0.000 0.000 0.333 718 Y C -1.247 174.754 175.900 0.169 0.000 1.242 718 Y CA -1.039 57.126 58.100 0.109 0.000 1.059 718 Y CB 0.894 39.458 38.460 0.173 0.000 1.306 718 Y HN 0.439 nan 8.280 nan 0.000 0.454 719 T N 2.999 117.820 114.554 0.446 0.000 2.879 719 T HA 0.497 4.847 4.350 0.000 0.000 0.290 719 T C -1.638 173.312 174.700 0.415 0.000 0.993 719 T CA -0.458 61.829 62.100 0.312 0.000 0.975 719 T CB 1.454 70.425 68.868 0.172 0.000 0.981 719 T HN 0.777 nan 8.240 nan 0.000 0.439 720 L N 3.237 124.702 121.223 0.404 0.000 2.325 720 L HA 0.822 5.162 4.340 0.000 0.000 0.279 720 L C 0.000 176.994 176.870 0.206 0.000 1.054 720 L CA 0.127 55.134 54.840 0.279 0.000 0.804 720 L CB 1.715 43.843 42.059 0.114 0.000 1.200 720 L HN 0.691 nan 8.230 nan 0.000 0.436 721 T N 5.125 119.754 114.554 0.124 0.000 2.879 721 T HA 0.705 5.056 4.350 0.000 0.000 0.290 721 T C -0.903 173.854 174.700 0.095 0.000 0.993 721 T CA -0.448 61.697 62.100 0.075 0.000 0.975 721 T CB 0.444 69.338 68.868 0.043 0.000 0.981 721 T HN 0.376 nan 8.240 nan 0.000 0.439 722 I N 4.113 124.766 120.570 0.139 0.000 2.441 722 I HA 0.593 4.763 4.170 0.000 0.000 0.295 722 I C 0.270 176.547 176.117 0.266 0.000 0.994 722 I CA -0.789 60.626 61.300 0.193 0.000 1.144 722 I CB 1.870 40.000 38.000 0.218 0.000 1.314 722 I HN 0.524 nan 8.210 nan 0.000 0.445 723 R N 5.703 126.340 120.500 0.227 0.000 2.360 723 R HA 0.664 5.004 4.340 0.000 0.000 0.318 723 R C -1.472 174.967 176.300 0.232 0.000 0.950 723 R CA -0.790 55.414 56.100 0.173 0.000 0.837 723 R CB 1.458 31.794 30.300 0.061 0.000 1.165 723 R HN 0.710 nan 8.270 nan 0.000 0.458 724 Y N 0.264 120.570 120.300 0.009 0.000 2.689 724 Y HA 0.740 5.290 4.550 0.000 0.000 0.333 724 Y C -1.163 174.709 175.900 -0.047 0.000 1.190 724 Y CA -1.689 56.402 58.100 -0.015 0.000 1.063 724 Y CB 1.566 40.033 38.460 0.012 0.000 1.294 724 Y HN 0.501 nan 8.280 nan 0.000 0.466 725 I N 1.143 121.676 120.570 -0.062 0.000 2.656 725 I HA 0.778 4.948 4.170 0.000 0.000 0.292 725 I C -0.204 175.678 176.117 -0.391 0.000 1.144 725 I CA -0.743 60.431 61.300 -0.210 0.000 1.038 725 I CB 2.052 39.970 38.000 -0.137 0.000 1.244 725 I HN 1.075 nan 8.210 nan 0.000 0.420 726 G N 3.683 112.065 108.800 -0.697 0.000 2.537 726 G HA2 0.618 4.578 3.960 0.000 0.000 0.297 726 G HA3 0.618 4.578 3.960 0.000 0.000 0.297 726 G C -1.430 172.664 174.900 -1.343 0.000 1.310 726 G CA -0.094 44.060 45.100 -1.576 0.000 1.027 726 G HN 0.742 nan 8.290 nan 0.000 0.505 732 R N 3.335 123.880 120.500 0.075 0.000 2.358 732 R HA 0.541 4.881 4.340 0.000 0.000 0.309 732 R C -0.613 175.710 176.300 0.038 0.000 1.026 732 R CA -0.658 55.482 56.100 0.067 0.000 0.909 732 R CB 0.747 31.064 30.300 0.029 0.000 1.153 732 R HN 0.488 nan 8.270 nan 0.000 0.515 733 N N 0.919 119.642 118.700 0.038 0.000 2.508 733 N HA 0.413 5.153 4.740 0.000 0.000 0.285 733 N C -0.834 174.679 175.510 0.004 0.000 1.144 733 N CA -0.584 52.475 53.050 0.014 0.000 0.978 733 N CB 2.123 40.615 38.487 0.008 0.000 1.180 733 N HN 0.253 nan 8.380 nan 0.000 0.484 734 V N -0.917 118.997 119.914 0.001 0.000 2.914 734 V HA 0.982 5.102 4.120 0.000 0.000 0.314 734 V C 0.017 176.109 176.094 -0.003 0.000 1.084 734 V CA -0.203 62.097 62.300 0.000 0.000 0.963 734 V CB 1.472 33.299 31.823 0.006 0.000 1.025 734 V HN 0.781 nan 8.190 nan 0.000 0.432 735 G N 2.976 111.775 108.800 -0.003 0.000 2.731 735 G HA2 0.847 4.807 3.960 0.000 0.000 0.309 735 G HA3 0.847 4.807 3.960 0.000 0.000 0.309 735 G C -0.830 174.070 174.900 0.001 0.000 1.273 735 G CA 0.004 45.100 45.100 -0.008 0.000 0.798 735 G HN 1.868 nan 8.290 nan 0.000 0.509 736 S N -1.882 113.812 115.700 -0.010 0.000 2.655 736 S HA 0.724 5.194 4.470 0.000 0.000 0.266 736 S C -1.590 172.993 174.600 -0.028 0.000 1.149 736 S CA -0.614 57.592 58.200 0.010 0.000 0.818 736 S CB 1.518 64.736 63.200 0.030 0.000 1.130 736 S HN 1.644 nan 8.310 nan 0.000 0.476 737 I N 1.081 121.656 120.570 0.008 0.000 2.548 737 I HA 0.599 4.769 4.170 0.000 0.000 0.287 737 I C -1.647 174.484 176.117 0.024 0.000 1.103 737 I CA -0.127 61.135 61.300 -0.063 0.000 1.049 737 I CB 1.908 39.849 38.000 -0.099 0.000 1.232 737 I HN 0.843 nan 8.210 nan 0.000 0.429 738 T N 6.189 120.697 114.554 -0.075 0.000 2.792 738 T HA 0.326 4.676 4.350 0.000 0.000 0.280 738 T C -0.801 173.871 174.700 -0.048 0.000 0.990 738 T CA -0.258 61.863 62.100 0.036 0.000 0.960 738 T CB 1.162 70.051 68.868 0.034 0.000 0.939 738 T HN 0.451 nan 8.240 nan 0.000 0.439 739 W N 4.197 125.541 121.300 0.074 0.000 2.360 739 W HA 0.435 5.095 4.660 0.000 0.000 0.344 739 W C 0.000 176.686 176.519 0.278 0.000 1.025 739 W CA -0.690 56.721 57.345 0.110 0.000 1.480 739 W CB 0.791 30.235 29.460 -0.026 0.000 1.350 739 W HN 0.393 nan 8.180 nan 0.000 0.382 740 V N 5.226 125.342 119.914 0.336 0.000 2.432 740 V HA 0.224 4.344 4.120 0.000 0.000 0.275 740 V C 0.155 176.399 176.094 0.250 0.000 1.043 740 V CA -0.374 62.097 62.300 0.286 0.000 0.925 740 V CB 1.381 33.273 31.823 0.116 0.000 0.985 740 V HN 0.506 nan 8.190 nan 0.000 0.466 741 E N 4.885 125.158 120.200 0.121 0.000 2.376 741 E HA 0.110 4.460 4.350 0.000 0.000 0.266 741 E C 0.441 176.973 176.600 -0.114 0.000 1.009 741 E CA -0.400 55.826 56.400 -0.291 0.000 0.902 741 E CB 1.030 30.532 29.700 -0.331 0.000 0.972 741 E HN 0.808 nan 8.360 nan 0.000 0.439 742 Q N 2.701 122.427 119.800 -0.124 0.000 2.096 742 Q HA -0.025 4.315 4.340 0.000 0.000 0.197 742 Q C 0.383 176.357 176.000 -0.045 0.000 0.964 742 Q CA 1.008 56.781 55.803 -0.051 0.000 0.838 742 Q CB 0.070 28.792 28.738 -0.027 0.000 0.906 742 Q HN 0.448 nan 8.270 nan 0.000 0.444 743 N N 0.575 119.239 118.700 -0.060 0.000 2.558 743 N HA 0.313 5.053 4.740 0.000 0.000 0.281 743 N C -0.426 175.067 175.510 -0.029 0.000 1.219 743 N CA 0.246 53.276 53.050 -0.034 0.000 0.942 743 N CB 0.953 39.427 38.487 -0.022 0.000 1.241 743 N HN 0.199 nan 8.380 nan 0.000 0.511 744 G N -0.486 108.296 108.800 -0.030 0.000 2.428 744 G HA2 0.084 4.044 3.960 0.000 0.000 0.304 744 G HA3 0.084 4.044 3.960 0.000 0.000 0.304 744 G C -0.646 174.244 174.900 -0.017 0.000 1.303 744 G CA -0.492 44.602 45.100 -0.010 0.000 0.825 744 G HN 0.107 nan 8.290 nan 0.000 0.484 745 N N -0.279 118.391 118.700 -0.051 0.000 2.282 745 N HA 0.175 4.916 4.740 0.000 0.000 0.240 745 N C -0.470 174.998 175.510 -0.070 0.000 1.182 745 N CA -0.043 52.969 53.050 -0.063 0.000 0.874 745 N CB 0.497 38.932 38.487 -0.086 0.000 1.126 745 N HN 0.492 nan 8.380 nan 0.000 0.516 746 H N 0.245 119.359 119.070 0.075 0.000 2.582 746 H HA 0.271 4.827 4.556 0.000 0.000 0.345 746 H C 0.001 175.455 175.328 0.211 0.000 1.104 746 H CA 0.363 56.506 56.048 0.158 0.000 1.390 746 H CB 1.073 30.986 29.762 0.252 0.000 1.461 746 H HN -0.133 nan 8.280 nan 0.000 0.551 747 S N 2.883 118.776 115.700 0.322 0.000 2.721 747 S HA 0.275 4.745 4.470 0.000 0.000 0.264 747 S C -1.330 173.410 174.600 0.233 0.000 1.161 747 S CA -0.831 57.523 58.200 0.257 0.000 1.113 747 S CB 0.154 63.448 63.200 0.156 0.000 1.079 747 S HN 0.382 nan 8.310 nan 0.000 0.479 748 V N 6.402 126.469 119.914 0.255 0.000 2.320 748 V HA 0.495 4.615 4.120 0.000 0.000 0.265 748 V C 0.560 176.815 176.094 0.268 0.000 1.048 748 V CA -0.573 61.856 62.300 0.214 0.000 0.865 748 V CB 0.455 32.351 31.823 0.121 0.000 1.043 748 V HN 0.759 nan 8.190 nan 0.000 0.474 749 R N 3.261 123.886 120.500 0.209 0.000 2.460 749 R HA 0.667 5.007 4.340 0.000 0.000 0.303 749 R C -0.700 175.709 176.300 0.182 0.000 0.968 749 R CA -0.189 56.021 56.100 0.185 0.000 0.889 749 R CB 1.494 31.866 30.300 0.120 0.000 1.123 749 R HN 0.644 nan 8.270 nan 0.000 0.455 750 S N 5.586 121.412 115.700 0.209 0.000 2.594 750 S HA 0.446 4.916 4.470 0.000 0.000 0.296 750 S C -2.640 172.080 174.600 0.199 0.000 1.124 750 S CA -1.226 57.089 58.200 0.191 0.000 1.011 750 S CB 2.163 65.553 63.200 0.317 0.000 1.016 750 S HN 0.557 nan 8.310 nan 0.000 0.485 751 P HA 0.487 nan 4.420 nan 0.000 0.276 751 P C -1.007 176.388 177.300 0.159 0.000 1.244 751 P CA -0.471 62.694 63.100 0.108 0.000 0.801 751 P CB 0.714 32.449 31.700 0.059 0.000 1.006 752 I N 0.583 121.206 120.570 0.089 0.000 2.582 752 I HA 0.483 4.653 4.170 0.000 0.000 0.292 752 I C -0.494 175.629 176.117 0.009 0.000 1.066 752 I CA -1.067 60.270 61.300 0.062 0.000 1.053 752 I CB 2.539 40.535 38.000 -0.007 0.000 1.241 752 I HN 0.046 nan 8.210 nan 0.000 0.421 753 V N 4.716 124.621 119.914 -0.015 0.000 2.808 753 V HA 0.557 4.677 4.120 0.000 0.000 0.308 753 V C -0.221 175.839 176.094 -0.056 0.000 1.099 753 V CA -0.193 62.090 62.300 -0.027 0.000 0.920 753 V CB 2.596 34.408 31.823 -0.018 0.000 1.014 753 V HN 0.899 nan 8.190 nan 0.000 0.425 754 T N 2.834 117.361 114.554 -0.045 0.000 2.922 754 T HA 0.794 5.144 4.350 0.000 0.000 0.285 754 T C -0.211 174.525 174.700 0.059 0.000 1.005 754 T CA -0.261 61.822 62.100 -0.029 0.000 1.061 754 T CB 1.572 70.445 68.868 0.007 0.000 1.007 754 T HN 1.181 nan 8.240 nan 0.000 0.502 755 S N 2.253 117.975 115.700 0.037 0.000 2.537 755 S HA 0.614 5.084 4.470 0.000 0.000 0.271 755 S C -3.137 171.090 174.600 -0.622 0.000 1.148 755 S CA -1.212 56.902 58.200 -0.143 0.000 0.868 755 S CB 1.477 64.601 63.200 -0.127 0.000 1.115 755 S HN 0.605 nan 8.310 nan 0.000 0.461 756 P HA 0.343 nan 4.420 nan 0.000 0.272 756 P C -0.790 176.251 177.300 -0.431 0.000 1.230 756 P CA -0.261 62.291 63.100 -0.914 0.000 0.788 756 P CB 0.258 31.724 31.700 -0.390 0.000 0.949 757 I N 2.620 123.017 120.570 -0.289 0.000 2.301 757 I HA 0.232 4.402 4.170 0.000 0.000 0.292 757 I C 0.770 176.825 176.117 -0.104 0.000 1.046 757 I CA -0.374 60.834 61.300 -0.153 0.000 1.282 757 I CB -0.193 37.757 38.000 -0.083 0.000 1.409 757 I HN 0.208 nan 8.210 nan 0.000 0.484 758 I N 2.499 123.002 120.570 -0.111 0.000 2.947 758 I HA 0.453 4.623 4.170 0.000 0.000 0.314 758 I C 0.175 176.250 176.117 -0.071 0.000 1.028 758 I CA -0.963 60.290 61.300 -0.078 0.000 1.077 758 I CB 0.948 38.896 38.000 -0.086 0.000 1.274 758 I HN 0.352 nan 8.210 nan 0.000 0.485 759 E N 2.376 122.556 120.200 -0.033 0.000 2.585 759 E HA 0.066 4.416 4.350 0.000 0.000 0.252 759 E C -0.535 176.021 176.600 -0.073 0.000 0.981 759 E CA 0.163 56.558 56.400 -0.008 0.000 0.943 759 E CB 0.930 30.662 29.700 0.052 0.000 0.923 759 E HN 0.360 nan 8.360 nan 0.000 0.486 760 V N 3.968 123.845 119.914 -0.061 0.000 2.973 760 V HA 0.234 4.354 4.120 0.000 0.000 0.314 760 V C 0.471 176.589 176.094 0.040 0.000 1.066 760 V CA -0.720 61.500 62.300 -0.134 0.000 1.021 760 V CB 0.949 32.727 31.823 -0.075 0.000 1.076 760 V HN 0.601 nan 8.190 nan 0.000 0.462 761 W N 0.000 121.335 121.300 0.058 0.000 2.388 761 W HA 0.000 4.660 4.660 0.000 0.000 0.303 761 W CA 0.000 57.380 57.345 0.057 0.000 1.226 761 W CB 0.000 29.489 29.460 0.049 0.000 1.126 761 W HN 0.000 nan 8.180 nan 0.000 0.535