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 3iwe_1_B DATA FIRST_RESID 116 DATA SEQUENCE SYQFWDTQPV PKLGEVVNTH GPVEPDKDNI RQEPYTLPQG FTWDALDLGD DATA SEQUENCE RGVLKELYTL LNENYVEDDD NMFRFDYSPE FLLWALRPPG WLPQWHCGVR DATA SEQUENCE VVSSRKLVGF ISAIPANIHI YDTEKKMVEI NFLCVHKKLR SKRVAPVLIR DATA SEQUENCE EITRRVHLEG IFQAVYTAGV VLPKPVGTCR YWHRSLNPRK LIEVKFSHLS DATA SEQUENCE RNMTMQRTMK LYRLPETPKT AGLRPMETKD IPVVHQLLTR YLKQFHLTPV DATA SEQUENCE MSQEEVEHWF YPQENIIDTF VVENANGEVT DFLSFYTLPS TIMNHPTHKS DATA SEQUENCE LKAAYSFYNV HTQTPLLDLM SDALVLAKMK GFDVFNALDL MENKTFLEKL DATA SEQUENCE KFGIGDGNLQ YYLYNWKCPS MGAEKVGLVL Q 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 116 S HA 0.000 nan 4.470 nan 0.000 0.327 116 S C 0.000 174.481 174.600 -0.198 0.000 1.055 116 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 116 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 117 Y N 2.399 122.758 120.300 0.098 0.000 2.488 117 Y HA 0.326 4.877 4.550 0.001 0.000 0.330 117 Y C 1.271 177.245 175.900 0.123 0.000 1.013 117 Y CA -0.563 57.627 58.100 0.150 0.000 1.304 117 Y CB 1.317 39.911 38.460 0.224 0.000 1.098 117 Y HN 0.797 nan 8.280 nan 0.000 0.498 118 Q N 1.908 121.826 119.800 0.197 0.000 2.133 118 Q HA -0.244 4.096 4.340 0.001 0.000 0.208 118 Q C 1.350 177.445 176.000 0.158 0.000 0.991 118 Q CA 2.374 58.263 55.803 0.142 0.000 0.867 118 Q CB -0.007 28.795 28.738 0.106 0.000 0.911 118 Q HN 0.776 nan 8.270 nan 0.000 0.417 119 F N -1.078 118.889 119.950 0.029 0.000 2.123 119 F HA -0.006 4.521 4.527 0.001 0.000 0.289 119 F C 1.360 177.072 175.800 -0.146 0.000 1.099 119 F CA 1.011 58.930 58.000 -0.135 0.000 1.234 119 F CB -0.725 38.094 39.000 -0.301 0.000 1.034 119 F HN 0.104 nan 8.300 nan 0.000 0.479 120 W N 1.330 122.538 121.300 -0.153 0.000 2.392 120 W HA -0.146 4.514 4.660 0.000 0.000 0.279 120 W C 1.918 178.288 176.519 -0.249 0.000 1.225 120 W CA 0.986 58.129 57.345 -0.338 0.000 1.233 120 W CB -0.366 28.975 29.460 -0.199 0.000 1.122 120 W HN 0.001 nan 8.180 nan 0.000 0.561 121 D N -0.885 119.573 120.400 0.096 0.000 2.310 121 D HA -0.131 4.509 4.640 0.001 0.000 0.212 121 D C 2.130 178.407 176.300 -0.038 0.000 0.965 121 D CA 1.817 55.849 54.000 0.055 0.000 0.879 121 D CB -0.677 40.184 40.800 0.102 0.000 0.921 121 D HN 0.247 nan 8.370 nan 0.000 0.510 122 T N -2.519 111.949 114.554 -0.145 0.000 3.100 122 T HA 0.018 4.368 4.350 0.001 0.000 0.253 122 T C 0.880 175.469 174.700 -0.185 0.000 1.118 122 T CA -0.108 61.899 62.100 -0.155 0.000 1.058 122 T CB 0.376 69.147 68.868 -0.162 0.000 0.953 122 T HN -0.164 nan 8.240 nan 0.000 0.515 123 Q N 2.101 121.764 119.800 -0.229 0.000 2.205 123 Q HA 0.357 4.698 4.340 0.001 0.000 0.249 123 Q C -2.586 173.339 176.000 -0.125 0.000 0.948 123 Q CA -2.610 53.082 55.803 -0.184 0.000 0.895 123 Q CB 1.313 29.927 28.738 -0.206 0.000 1.249 123 Q HN 0.156 nan 8.270 nan 0.000 0.458 124 P HA 0.067 nan 4.420 nan 0.000 0.230 124 P C -0.620 176.532 177.300 -0.246 0.000 1.791 124 P CA 0.108 63.076 63.100 -0.220 0.000 1.020 124 P CB -0.227 31.338 31.700 -0.225 0.000 1.977 125 V N -0.577 119.266 119.914 -0.118 0.000 3.078 125 V HA 0.739 4.860 4.120 0.001 0.000 0.311 125 V C -2.910 173.157 176.094 -0.045 0.000 1.138 125 V CA -3.110 59.156 62.300 -0.057 0.000 1.007 125 V CB 1.616 33.444 31.823 0.007 0.000 1.045 125 V HN -0.080 nan 8.190 nan 0.000 0.432 126 P HA 0.343 nan 4.420 nan 0.000 0.272 126 P C -0.842 176.434 177.300 -0.041 0.000 1.240 126 P CA -0.320 62.755 63.100 -0.042 0.000 0.791 126 P CB 0.333 32.011 31.700 -0.037 0.000 0.978 127 K N 0.889 121.270 120.400 -0.032 0.000 2.218 127 K HA 0.246 4.567 4.320 0.001 0.000 0.276 127 K C -0.132 176.457 176.600 -0.018 0.000 1.022 127 K CA -0.836 55.439 56.287 -0.020 0.000 0.946 127 K CB 0.170 32.668 32.500 -0.003 0.000 1.000 127 K HN 0.259 nan 8.250 nan 0.000 0.468 128 L N 2.139 123.355 121.223 -0.011 0.000 2.559 128 L HA 0.003 4.344 4.340 0.001 0.000 0.274 128 L C 1.269 178.151 176.870 0.021 0.000 1.205 128 L CA 1.757 56.603 54.840 0.009 0.000 0.907 128 L CB -0.258 41.832 42.059 0.051 0.000 1.153 128 L HN 0.979 nan 8.230 nan 0.000 0.490 129 G N 2.562 111.369 108.800 0.013 0.000 2.162 129 G HA2 -0.303 3.657 3.960 0.001 0.000 0.260 129 G HA3 -0.303 3.657 3.960 0.001 0.000 0.260 129 G C 0.412 175.311 174.900 -0.003 0.000 0.976 129 G CA 0.365 45.471 45.100 0.009 0.000 0.655 129 G HN 0.697 nan 8.290 nan 0.000 0.533 130 E N 0.348 120.541 120.200 -0.011 0.000 2.344 130 E HA 0.404 4.754 4.350 0.001 0.000 0.270 130 E C 0.278 176.858 176.600 -0.033 0.000 1.021 130 E CA -0.493 55.893 56.400 -0.024 0.000 0.887 130 E CB 0.729 30.410 29.700 -0.032 0.000 0.997 130 E HN 0.121 nan 8.360 nan 0.000 0.429 131 V N 5.547 125.438 119.914 -0.038 0.000 2.406 131 V HA 0.146 4.266 4.120 0.001 0.000 0.272 131 V C -0.122 175.928 176.094 -0.072 0.000 1.043 131 V CA -0.563 61.708 62.300 -0.048 0.000 0.915 131 V CB 1.288 33.086 31.823 -0.040 0.000 0.988 131 V HN 0.448 nan 8.190 nan 0.000 0.466 132 V N 5.086 124.943 119.914 -0.095 0.000 2.370 132 V HA 0.365 4.485 4.120 0.001 0.000 0.283 132 V C 0.395 176.378 176.094 -0.185 0.000 1.023 132 V CA -0.451 61.764 62.300 -0.143 0.000 0.857 132 V CB 1.366 33.092 31.823 -0.162 0.000 0.985 132 V HN 0.965 nan 8.190 nan 0.000 0.443 133 N N 1.658 120.246 118.700 -0.186 0.000 2.200 133 N HA 0.122 4.863 4.740 0.001 0.000 0.224 133 N C 0.315 175.691 175.510 -0.223 0.000 1.179 133 N CA -0.049 52.893 53.050 -0.180 0.000 0.877 133 N CB 0.960 39.384 38.487 -0.106 0.000 1.072 133 N HN 0.825 nan 8.380 nan 0.000 0.519 134 T N -2.299 112.060 114.554 -0.325 0.000 2.910 134 T HA 0.491 4.842 4.350 0.001 0.000 0.287 134 T C -0.927 173.420 174.700 -0.589 0.000 1.050 134 T CA -0.678 61.243 62.100 -0.298 0.000 1.011 134 T CB 1.667 70.411 68.868 -0.206 0.000 1.195 134 T HN -0.007 nan 8.240 nan 0.000 0.540 135 H N -1.115 117.822 119.070 -0.221 0.000 3.172 135 H HA 0.692 5.249 4.556 0.001 0.000 0.322 135 H C 0.292 175.301 175.328 -0.533 0.000 1.003 135 H CA -0.045 55.845 56.048 -0.263 0.000 1.466 135 H CB 1.286 31.029 29.762 -0.031 0.000 1.673 135 H HN 1.253 nan 8.280 nan 0.000 0.512 136 G N 2.198 110.337 108.800 -1.102 0.000 2.324 136 G HA2 0.186 4.146 3.960 0.001 0.000 0.293 136 G HA3 0.186 4.146 3.960 0.001 0.000 0.293 136 G C -3.202 170.988 174.900 -1.183 0.000 1.297 136 G CA -1.178 43.058 45.100 -1.440 0.000 0.853 136 G HN 0.288 nan 8.290 nan 0.000 0.535 137 P HA 0.287 nan 4.420 nan 0.000 0.270 137 P C 0.838 178.036 177.300 -0.171 0.000 1.223 137 P CA -0.135 62.859 63.100 -0.177 0.000 0.785 137 P CB 1.438 33.142 31.700 0.007 0.000 0.923 138 V N 0.404 120.264 119.914 -0.090 0.000 2.992 138 V HA -0.025 4.095 4.120 0.001 0.000 0.250 138 V C 1.210 177.262 176.094 -0.070 0.000 1.090 138 V CA 1.458 63.701 62.300 -0.096 0.000 1.101 138 V CB -0.826 30.942 31.823 -0.092 0.000 0.743 138 V HN 0.696 nan 8.190 nan 0.000 0.468 139 E N 0.616 120.790 120.200 -0.045 0.000 2.416 139 E HA 0.496 4.846 4.350 0.001 0.000 0.273 139 E C -3.037 173.529 176.600 -0.056 0.000 0.935 139 E CA -2.224 54.152 56.400 -0.040 0.000 0.784 139 E CB 1.878 31.569 29.700 -0.016 0.000 1.301 139 E HN 0.001 nan 8.360 nan 0.000 0.454 140 P HA 0.133 nan 4.420 nan 0.000 0.274 140 P C -0.711 176.451 177.300 -0.229 0.000 1.231 140 P CA -0.286 62.739 63.100 -0.127 0.000 0.790 140 P CB 0.426 32.064 31.700 -0.103 0.000 0.951 141 D N 1.523 121.680 120.400 -0.405 0.000 2.472 141 D HA 0.015 4.655 4.640 0.001 0.000 0.237 141 D C 0.475 176.434 176.300 -0.568 0.000 1.141 141 D CA 0.515 53.977 54.000 -0.898 0.000 0.875 141 D CB 0.282 40.408 40.800 -1.123 0.000 1.192 141 D HN 0.135 nan 8.370 nan 0.000 0.450 142 K N 2.151 122.230 120.400 -0.535 0.000 2.379 142 K HA 0.059 4.379 4.320 0.001 0.000 0.284 142 K C 0.426 176.987 176.600 -0.066 0.000 1.044 142 K CA -0.198 56.005 56.287 -0.139 0.000 0.974 142 K CB 0.597 33.118 32.500 0.035 0.000 0.962 142 K HN 0.444 nan 8.250 nan 0.000 0.474 143 D N 0.298 120.679 120.400 -0.033 0.000 2.398 143 D HA -0.055 4.586 4.640 0.001 0.000 0.210 143 D C -0.421 175.901 176.300 0.037 0.000 1.094 143 D CA -0.151 53.852 54.000 0.005 0.000 0.839 143 D CB -0.024 40.763 40.800 -0.021 0.000 0.963 143 D HN 0.426 nan 8.370 nan 0.000 0.506 144 N N 0.853 119.580 118.700 0.046 0.000 2.722 144 N HA 0.214 4.954 4.740 0.001 0.000 0.242 144 N C -1.172 174.377 175.510 0.066 0.000 1.398 144 N CA -0.546 52.535 53.050 0.051 0.000 0.755 144 N CB -0.325 38.181 38.487 0.032 0.000 1.268 144 N HN -0.108 nan 8.380 nan 0.000 0.522 145 I N 0.510 121.135 120.570 0.091 0.000 2.618 145 I HA 0.051 4.221 4.170 0.001 0.000 0.284 145 I C 1.418 177.571 176.117 0.059 0.000 1.146 145 I CA -0.075 61.294 61.300 0.114 0.000 1.425 145 I CB 0.395 38.490 38.000 0.158 0.000 1.383 145 I HN 0.322 nan 8.210 nan 0.000 0.562 146 R N 5.275 125.801 120.500 0.043 0.000 2.485 146 R HA -0.101 4.239 4.340 0.001 0.000 0.304 146 R C 0.745 177.008 176.300 -0.062 0.000 0.934 146 R CA 0.567 56.645 56.100 -0.035 0.000 1.102 146 R CB 0.305 30.536 30.300 -0.115 0.000 0.906 146 R HN 0.690 nan 8.270 nan 0.000 0.407 147 Q N 2.025 121.792 119.800 -0.055 0.000 2.354 147 Q HA -0.056 4.285 4.340 0.001 0.000 0.203 147 Q C -0.337 175.617 176.000 -0.077 0.000 0.933 147 Q CA 0.860 56.633 55.803 -0.050 0.000 0.901 147 Q CB 0.432 29.154 28.738 -0.027 0.000 1.007 147 Q HN 0.576 nan 8.270 nan 0.000 0.495 148 E N 1.231 121.369 120.200 -0.104 0.000 2.249 148 E HA 0.199 4.550 4.350 0.001 0.000 0.280 148 E C -2.425 174.067 176.600 -0.181 0.000 1.016 148 E CA -2.226 54.114 56.400 -0.101 0.000 0.830 148 E CB 0.687 30.345 29.700 -0.070 0.000 1.081 148 E HN -0.056 nan 8.360 nan 0.000 0.395 149 P HA -0.034 nan 4.420 nan 0.000 0.269 149 P C -0.787 176.508 177.300 -0.009 0.000 1.215 149 P CA 0.118 63.134 63.100 -0.140 0.000 0.780 149 P CB 0.270 31.932 31.700 -0.063 0.000 0.898 150 Y N -0.256 120.128 120.300 0.139 0.000 2.457 150 Y HA 0.060 4.610 4.550 0.001 0.000 0.341 150 Y C 1.476 177.606 175.900 0.383 0.000 1.240 150 Y CA 0.554 58.792 58.100 0.230 0.000 1.437 150 Y CB 0.020 38.593 38.460 0.189 0.000 1.328 150 Y HN 0.199 nan 8.280 nan 0.000 0.588 151 T N 4.612 119.411 114.554 0.408 0.000 2.761 151 T HA 0.302 4.653 4.350 0.001 0.000 0.296 151 T C -0.001 174.797 174.700 0.164 0.000 0.934 151 T CA -0.525 61.722 62.100 0.245 0.000 1.091 151 T CB -0.067 68.897 68.868 0.161 0.000 0.896 151 T HN 0.324 nan 8.240 nan 0.000 0.515 152 L N 4.930 126.167 121.223 0.024 0.000 2.439 152 L HA 0.359 4.700 4.340 0.001 0.000 0.261 152 L C -1.754 175.117 176.870 0.002 0.000 1.153 152 L CA -2.265 52.515 54.840 -0.099 0.000 0.808 152 L CB 0.161 42.007 42.059 -0.354 0.000 1.126 152 L HN 0.375 nan 8.230 nan 0.000 0.460 153 P HA -0.056 nan 4.420 nan 0.000 0.264 153 P C -1.153 176.253 177.300 0.177 0.000 1.179 153 P CA -0.258 62.907 63.100 0.108 0.000 0.763 153 P CB 0.165 31.939 31.700 0.123 0.000 0.806 154 Q N 2.059 121.909 119.800 0.084 0.000 2.304 154 Q HA 0.052 4.392 4.340 0.001 0.000 0.315 154 Q C 0.957 176.887 176.000 -0.115 0.000 1.075 154 Q CA 0.975 56.778 55.803 0.000 0.000 0.988 154 Q CB -0.791 27.940 28.738 -0.013 0.000 1.146 154 Q HN 0.892 nan 8.270 nan 0.000 0.383 155 G N 1.978 110.629 108.800 -0.248 0.000 2.176 155 G HA2 -0.215 3.745 3.960 0.001 0.000 0.232 155 G HA3 -0.215 3.745 3.960 0.001 0.000 0.232 155 G C -0.431 173.946 174.900 -0.871 0.000 0.986 155 G CA -0.068 44.695 45.100 -0.561 0.000 0.643 155 G HN 0.538 nan 8.290 nan 0.000 0.522 156 F N -0.178 119.699 119.950 -0.122 0.000 2.577 156 F HA 0.833 5.360 4.527 0.001 0.000 0.318 156 F C 0.338 175.995 175.800 -0.238 0.000 1.065 156 F CA -0.373 57.524 58.000 -0.172 0.000 0.929 156 F CB 2.557 41.432 39.000 -0.207 0.000 1.237 156 F HN 0.084 nan 8.300 nan 0.000 0.468 157 T N 0.424 114.936 114.554 -0.070 0.000 2.889 157 T HA 0.394 4.744 4.350 0.001 0.000 0.315 157 T C -1.679 172.916 174.700 -0.175 0.000 1.291 157 T CA -0.703 61.294 62.100 -0.172 0.000 1.028 157 T CB 0.676 69.523 68.868 -0.035 0.000 1.235 157 T HN 0.466 nan 8.240 nan 0.000 0.491 158 W N 1.922 123.277 121.300 0.091 0.000 2.150 158 W HA 0.524 5.184 4.660 0.001 0.000 0.341 158 W C 0.222 176.792 176.519 0.084 0.000 1.276 158 W CA 0.094 57.489 57.345 0.084 0.000 1.238 158 W CB 0.443 29.945 29.460 0.069 0.000 1.128 158 W HN 0.561 nan 8.180 nan 0.000 0.581 159 D N 0.775 121.404 120.400 0.382 0.000 2.738 159 D HA 0.351 4.991 4.640 0.001 0.000 0.218 159 D C -1.026 175.429 176.300 0.258 0.000 1.345 159 D CA -0.511 53.643 54.000 0.256 0.000 0.943 159 D CB 0.849 41.762 40.800 0.188 0.000 1.514 159 D HN 0.428 nan 8.370 nan 0.000 0.585 160 A N 3.948 126.894 122.820 0.211 0.000 2.488 160 A HA 0.486 4.807 4.320 0.001 0.000 0.249 160 A C -0.047 177.669 177.584 0.220 0.000 1.083 160 A CA -0.097 52.067 52.037 0.211 0.000 0.768 160 A CB 0.173 19.261 19.000 0.147 0.000 1.017 160 A HN 0.624 nan 8.150 nan 0.000 0.496 161 L N 2.832 124.229 121.223 0.290 0.000 2.257 161 L HA 0.222 4.562 4.340 0.001 0.000 0.290 161 L C -0.155 176.851 176.870 0.226 0.000 1.044 161 L CA -0.683 54.295 54.840 0.231 0.000 0.810 161 L CB 1.110 43.298 42.059 0.216 0.000 1.193 161 L HN 0.694 nan 8.230 nan 0.000 0.425 162 D N 4.197 124.688 120.400 0.151 0.000 2.374 162 D HA 0.122 4.763 4.640 0.001 0.000 0.240 162 D C 0.902 177.237 176.300 0.059 0.000 1.229 162 D CA -0.052 54.028 54.000 0.134 0.000 0.895 162 D CB 0.956 41.820 40.800 0.107 0.000 1.046 162 D HN 0.418 nan 8.370 nan 0.000 0.498 163 L N 2.795 124.030 121.223 0.020 0.000 2.478 163 L HA 0.117 4.457 4.340 0.001 0.000 0.223 163 L C 2.280 179.096 176.870 -0.089 0.000 1.140 163 L CA 0.492 55.276 54.840 -0.094 0.000 0.842 163 L CB 0.004 41.928 42.059 -0.225 0.000 0.953 163 L HN 0.452 nan 8.230 nan 0.000 0.452 164 G N -1.041 107.731 108.800 -0.046 0.000 2.534 164 G HA2 -0.184 3.776 3.960 0.001 0.000 0.217 164 G HA3 -0.184 3.776 3.960 0.001 0.000 0.217 164 G C 0.508 175.403 174.900 -0.007 0.000 1.128 164 G CA -0.028 45.058 45.100 -0.023 0.000 0.784 164 G HN 0.237 nan 8.290 nan 0.000 0.542 165 D N 0.165 120.565 120.400 0.000 0.000 2.365 165 D HA 0.164 4.804 4.640 0.001 0.000 0.237 165 D C 1.636 177.927 176.300 -0.015 0.000 1.190 165 D CA -0.558 53.444 54.000 0.002 0.000 0.867 165 D CB 1.137 41.948 40.800 0.018 0.000 1.050 165 D HN -0.038 nan 8.370 nan 0.000 0.491 166 R N 3.395 123.884 120.500 -0.018 0.000 2.096 166 R HA -0.130 4.211 4.340 0.001 0.000 0.240 166 R C 2.032 178.317 176.300 -0.026 0.000 1.139 166 R CA 2.252 58.334 56.100 -0.029 0.000 0.952 166 R CB -0.947 29.337 30.300 -0.027 0.000 0.854 166 R HN 0.548 nan 8.270 nan 0.000 0.436 167 G N -0.768 108.025 108.800 -0.013 0.000 2.440 167 G HA2 -0.205 3.756 3.960 0.001 0.000 0.218 167 G HA3 -0.205 3.756 3.960 0.001 0.000 0.218 167 G C 1.439 176.337 174.900 -0.003 0.000 1.154 167 G CA 1.040 46.137 45.100 -0.004 0.000 0.767 167 G HN 0.267 nan 8.290 nan 0.000 0.552 168 V N 0.663 120.574 119.914 -0.006 0.000 2.358 168 V HA -0.092 4.029 4.120 0.001 0.000 0.246 168 V C 2.642 178.708 176.094 -0.045 0.000 1.047 168 V CA 1.470 63.764 62.300 -0.010 0.000 1.035 168 V CB -0.443 31.384 31.823 0.007 0.000 0.658 168 V HN 0.350 nan 8.190 nan 0.000 0.452 169 L N 0.283 121.471 121.223 -0.059 0.000 2.042 169 L HA -0.152 4.189 4.340 0.001 0.000 0.210 169 L C 2.386 179.229 176.870 -0.046 0.000 1.076 169 L CA 1.988 56.774 54.840 -0.091 0.000 0.749 169 L CB -0.760 41.243 42.059 -0.092 0.000 0.893 169 L HN 0.129 nan 8.230 nan 0.000 0.432 170 K N 0.076 120.466 120.400 -0.017 0.000 2.147 170 K HA -0.136 4.185 4.320 0.001 0.000 0.205 170 K C 2.041 178.691 176.600 0.083 0.000 1.049 170 K CA 1.446 57.756 56.287 0.038 0.000 0.936 170 K CB -0.312 32.193 32.500 0.008 0.000 0.722 170 K HN 0.559 nan 8.250 nan 0.000 0.446 171 E N 0.553 120.768 120.200 0.024 0.000 2.077 171 E HA -0.185 4.165 4.350 0.001 0.000 0.193 171 E C 1.964 178.544 176.600 -0.034 0.000 0.989 171 E CA 0.801 57.209 56.400 0.013 0.000 0.800 171 E CB -0.146 29.557 29.700 0.006 0.000 0.746 171 E HN 0.041 nan 8.360 nan 0.000 0.452 172 L N 0.540 121.695 121.223 -0.113 0.000 2.017 172 L HA -0.208 4.132 4.340 0.001 0.000 0.208 172 L C 2.323 179.075 176.870 -0.196 0.000 1.073 172 L CA 1.728 56.408 54.840 -0.266 0.000 0.745 172 L CB -0.769 40.991 42.059 -0.498 0.000 0.894 172 L HN 0.155 nan 8.230 nan 0.000 0.432 173 Y N 0.114 120.300 120.300 -0.190 0.000 2.114 173 Y HA -0.328 4.223 4.550 0.001 0.000 0.282 173 Y C 2.338 178.207 175.900 -0.052 0.000 1.165 173 Y CA 2.636 60.669 58.100 -0.113 0.000 1.148 173 Y CB -0.904 37.515 38.460 -0.068 0.000 0.972 173 Y HN 0.239 nan 8.280 nan 0.000 0.504 174 T N 1.399 115.899 114.554 -0.089 0.000 2.708 174 T HA -0.201 4.150 4.350 0.001 0.000 0.266 174 T C 1.796 176.417 174.700 -0.133 0.000 1.037 174 T CA 1.491 63.514 62.100 -0.127 0.000 1.146 174 T CB -0.720 68.180 68.868 0.053 0.000 0.865 174 T HN 0.389 nan 8.240 nan 0.000 0.435 175 L N 0.970 122.145 121.223 -0.080 0.000 2.012 175 L HA -0.047 4.294 4.340 0.001 0.000 0.210 175 L C 2.153 178.985 176.870 -0.065 0.000 1.073 175 L CA 1.735 56.554 54.840 -0.035 0.000 0.748 175 L CB -0.632 41.421 42.059 -0.009 0.000 0.891 175 L HN 0.249 nan 8.230 nan 0.000 0.431 176 L N -0.292 120.852 121.223 -0.132 0.000 2.072 176 L HA -0.190 4.151 4.340 0.001 0.000 0.205 176 L C 2.517 179.381 176.870 -0.009 0.000 1.079 176 L CA 1.517 56.319 54.840 -0.064 0.000 0.752 176 L CB -1.013 40.930 42.059 -0.193 0.000 0.906 176 L HN 0.520 nan 8.230 nan 0.000 0.436 177 N N 0.787 119.352 118.700 -0.225 0.000 2.205 177 N HA -0.238 4.503 4.740 0.001 0.000 0.186 177 N C 1.478 176.938 175.510 -0.083 0.000 1.015 177 N CA 1.694 54.608 53.050 -0.226 0.000 0.862 177 N CB 0.150 38.290 38.487 -0.579 0.000 0.986 177 N HN 0.503 nan 8.380 nan 0.000 0.429 178 E N -1.027 119.121 120.200 -0.087 0.000 2.364 178 E HA 0.134 4.484 4.350 0.001 0.000 0.196 178 E C 0.442 176.997 176.600 -0.075 0.000 0.990 178 E CA 0.216 56.574 56.400 -0.070 0.000 0.886 178 E CB 0.318 29.971 29.700 -0.079 0.000 0.866 178 E HN 0.415 nan 8.360 nan 0.000 0.493 179 N N -0.727 117.956 118.700 -0.028 0.000 2.082 179 N HA 0.018 4.758 4.740 0.001 0.000 0.228 179 N C -0.382 175.212 175.510 0.141 0.000 1.341 179 N CA -0.051 52.989 53.050 -0.017 0.000 0.873 179 N CB 0.810 39.228 38.487 -0.114 0.000 1.137 179 N HN 0.006 nan 8.380 nan 0.000 0.505 180 Y N 2.018 122.348 120.300 0.049 0.000 2.488 180 Y HA 0.271 4.821 4.550 0.001 0.000 0.385 180 Y C 0.848 176.812 175.900 0.107 0.000 1.371 180 Y CA -0.705 57.477 58.100 0.137 0.000 1.712 180 Y CB 0.150 38.769 38.460 0.265 0.000 1.715 180 Y HN -0.342 nan 8.280 nan 0.000 0.607 181 V N 2.869 122.567 119.914 -0.360 0.000 2.540 181 V HA 0.007 4.128 4.120 0.001 0.000 0.297 181 V C -0.263 175.643 176.094 -0.314 0.000 1.024 181 V CA 0.261 62.324 62.300 -0.395 0.000 1.105 181 V CB -0.241 31.290 31.823 -0.488 0.000 0.938 181 V HN 0.560 nan 8.190 nan 0.000 0.482 182 E N 2.947 123.010 120.200 -0.228 0.000 2.235 182 E HA 0.344 4.694 4.350 0.001 0.000 0.265 182 E C -0.697 175.799 176.600 -0.174 0.000 0.940 182 E CA -0.864 55.427 56.400 -0.181 0.000 0.819 182 E CB 1.376 31.013 29.700 -0.106 0.000 1.206 182 E HN 0.857 nan 8.360 nan 0.000 0.409 183 D N 0.860 121.196 120.400 -0.107 0.000 2.371 183 D HA -0.062 4.579 4.640 0.001 0.000 0.242 183 D C 0.211 176.478 176.300 -0.055 0.000 1.218 183 D CA -0.160 53.806 54.000 -0.057 0.000 0.945 183 D CB 0.815 41.655 40.800 0.067 0.000 1.137 183 D HN 0.304 nan 8.370 nan 0.000 0.464 184 D N -0.564 119.812 120.400 -0.041 0.000 2.221 184 D HA -0.135 4.505 4.640 0.001 0.000 0.204 184 D C 0.717 176.988 176.300 -0.048 0.000 0.982 184 D CA 0.967 54.944 54.000 -0.038 0.000 0.857 184 D CB 0.084 40.868 40.800 -0.026 0.000 0.934 184 D HN 0.395 nan 8.370 nan 0.000 0.475 185 D N 0.126 120.494 120.400 -0.054 0.000 2.340 185 D HA -0.013 4.627 4.640 0.001 0.000 0.220 185 D C -0.147 176.086 176.300 -0.112 0.000 1.039 185 D CA 0.030 53.984 54.000 -0.077 0.000 0.866 185 D CB -0.267 40.486 40.800 -0.079 0.000 0.913 185 D HN 0.248 nan 8.370 nan 0.000 0.523 186 N N -0.422 118.213 118.700 -0.109 0.000 2.725 186 N HA -0.217 4.523 4.740 0.001 0.000 0.251 186 N C 0.751 176.134 175.510 -0.211 0.000 1.031 186 N CA 0.379 53.350 53.050 -0.130 0.000 0.720 186 N CB -0.839 37.586 38.487 -0.102 0.000 0.930 186 N HN 0.269 nan 8.380 nan 0.000 0.543 187 M N -1.362 118.040 119.600 -0.331 0.000 2.538 187 M HA 0.225 4.705 4.480 0.001 0.000 0.259 187 M C -0.537 175.215 176.300 -0.913 0.000 1.217 187 M CA 0.728 55.621 55.300 -0.679 0.000 1.131 187 M CB 0.544 32.563 32.600 -0.968 0.000 1.382 187 M HN 0.035 nan 8.290 nan 0.000 0.520 188 F N 0.024 119.955 119.950 -0.032 0.000 2.556 188 F HA 0.574 5.102 4.527 0.001 0.000 0.314 188 F C -0.217 175.525 175.800 -0.096 0.000 1.106 188 F CA -1.003 56.979 58.000 -0.030 0.000 0.911 188 F CB 1.346 40.349 39.000 0.005 0.000 1.190 188 F HN -0.188 nan 8.300 nan 0.000 0.448 189 R N 2.628 123.191 120.500 0.106 0.000 2.575 189 R HA 0.513 4.854 4.340 0.001 0.000 0.293 189 R C -1.216 175.148 176.300 0.107 0.000 0.983 189 R CA -0.715 55.395 56.100 0.017 0.000 0.887 189 R CB 1.333 31.654 30.300 0.034 0.000 1.184 189 R HN 0.672 nan 8.270 nan 0.000 0.445 190 F N 2.061 122.071 119.950 0.101 0.000 2.629 190 F HA -0.095 4.432 4.527 0.001 0.000 0.377 190 F C 1.026 176.864 175.800 0.064 0.000 1.101 190 F CA 0.418 58.446 58.000 0.048 0.000 1.301 190 F CB 0.575 39.650 39.000 0.124 0.000 1.062 190 F HN 0.532 nan 8.300 nan 0.000 0.583 191 D N 3.786 124.295 120.400 0.182 0.000 2.502 191 D HA 0.158 4.798 4.640 0.001 0.000 0.301 191 D C -1.037 175.302 176.300 0.066 0.000 1.202 191 D CA -0.398 53.677 54.000 0.126 0.000 0.878 191 D CB -0.243 40.636 40.800 0.131 0.000 1.062 191 D HN 0.185 nan 8.370 nan 0.000 0.499 192 Y N 1.052 121.382 120.300 0.049 0.000 2.632 192 Y HA 0.070 4.620 4.550 0.001 0.000 0.329 192 Y C 1.667 177.669 175.900 0.171 0.000 1.174 192 Y CA -0.039 58.035 58.100 -0.044 0.000 1.469 192 Y CB 0.522 38.943 38.460 -0.066 0.000 1.242 192 Y HN 0.189 nan 8.280 nan 0.000 0.540 193 S N 3.818 119.700 115.700 0.303 0.000 2.603 193 S HA 0.206 4.676 4.470 0.001 0.000 0.268 193 S C -1.931 172.813 174.600 0.240 0.000 1.317 193 S CA -1.246 57.115 58.200 0.268 0.000 1.012 193 S CB 1.472 64.774 63.200 0.171 0.000 0.926 193 S HN 0.419 nan 8.310 nan 0.000 0.539 194 P HA -0.074 nan 4.420 nan 0.000 0.215 194 P C 1.019 178.343 177.300 0.040 0.000 1.153 194 P CA 1.229 64.332 63.100 0.006 0.000 0.853 194 P CB 0.013 31.636 31.700 -0.129 0.000 0.788 195 E N -1.505 118.729 120.200 0.056 0.000 2.106 195 E HA -0.133 4.218 4.350 0.001 0.000 0.192 195 E C 1.751 178.439 176.600 0.148 0.000 0.984 195 E CA 0.842 57.279 56.400 0.062 0.000 0.806 195 E CB -1.200 28.516 29.700 0.027 0.000 0.750 195 E HN 0.240 nan 8.360 nan 0.000 0.458 196 F N 0.746 120.755 119.950 0.099 0.000 2.126 196 F HA -0.191 4.337 4.527 0.001 0.000 0.299 196 F C 1.736 177.677 175.800 0.234 0.000 1.096 196 F CA 1.182 59.317 58.000 0.224 0.000 1.255 196 F CB 0.012 39.179 39.000 0.279 0.000 0.997 196 F HN -0.030 nan 8.300 nan 0.000 0.479 197 L N -0.148 121.297 121.223 0.369 0.000 2.042 197 L HA -0.270 4.070 4.340 0.001 0.000 0.210 197 L C 2.400 179.232 176.870 -0.064 0.000 1.076 197 L CA 1.194 56.053 54.840 0.032 0.000 0.749 197 L CB -0.810 41.139 42.059 -0.183 0.000 0.893 197 L HN 0.238 nan 8.230 nan 0.000 0.432 198 L N -1.674 119.529 121.223 -0.035 0.000 2.046 198 L HA -0.248 4.092 4.340 0.001 0.000 0.208 198 L C 2.462 179.329 176.870 -0.005 0.000 1.077 198 L CA 1.456 56.244 54.840 -0.087 0.000 0.747 198 L CB -0.659 41.357 42.059 -0.071 0.000 0.896 198 L HN 0.413 nan 8.230 nan 0.000 0.432 199 W N 1.010 122.225 121.300 -0.143 0.000 2.335 199 W HA -0.247 4.413 4.660 0.001 0.000 0.311 199 W C 2.490 179.007 176.519 -0.003 0.000 1.213 199 W CA 1.864 59.107 57.345 -0.169 0.000 1.274 199 W CB -0.241 28.992 29.460 -0.378 0.000 1.148 199 W HN 0.090 nan 8.180 nan 0.000 0.498 200 A N -0.456 122.345 122.820 -0.032 0.000 1.968 200 A HA -0.006 4.314 4.320 0.001 0.000 0.217 200 A C 1.987 179.656 177.584 0.142 0.000 1.169 200 A CA 1.522 53.581 52.037 0.036 0.000 0.638 200 A CB -0.641 18.531 19.000 0.286 0.000 0.812 200 A HN 0.379 nan 8.150 nan 0.000 0.446 201 L N -2.000 119.224 121.223 0.002 0.000 2.590 201 L HA 0.221 4.561 4.340 0.001 0.000 0.227 201 L C 1.116 177.975 176.870 -0.017 0.000 1.099 201 L CA 0.096 54.938 54.840 0.003 0.000 0.872 201 L CB 0.245 42.137 42.059 -0.278 0.000 1.088 201 L HN 0.148 nan 8.230 nan 0.000 0.479 202 R N 0.735 121.093 120.500 -0.236 0.000 2.989 202 R HA 0.244 4.584 4.340 0.001 0.000 0.340 202 R C -2.381 173.683 176.300 -0.393 0.000 1.205 202 R CA -1.394 54.372 56.100 -0.557 0.000 1.235 202 R CB 0.527 30.254 30.300 -0.955 0.000 1.394 202 R HN 0.052 nan 8.270 nan 0.000 0.598 203 P HA 0.213 nan 4.420 nan 0.000 0.277 203 P C -2.618 174.515 177.300 -0.278 0.000 1.271 203 P CA -1.784 60.769 63.100 -0.911 0.000 0.795 203 P CB -0.012 31.349 31.700 -0.565 0.000 1.101 204 P HA 0.015 nan 4.420 nan 0.000 0.260 204 P C 0.965 178.258 177.300 -0.013 0.000 1.172 204 P CA 1.860 64.899 63.100 -0.102 0.000 0.760 204 P CB -0.606 31.036 31.700 -0.098 0.000 0.773 205 G N 2.424 111.185 108.800 -0.065 0.000 2.157 205 G HA2 -0.168 3.793 3.960 0.001 0.000 0.239 205 G HA3 -0.168 3.793 3.960 0.001 0.000 0.239 205 G C 0.076 174.902 174.900 -0.125 0.000 0.982 205 G CA -0.260 44.771 45.100 -0.115 0.000 0.650 205 G HN 0.650 nan 8.290 nan 0.000 0.527 206 W N 0.419 121.673 121.300 -0.076 0.000 2.170 206 W HA 0.584 5.245 4.660 0.002 0.000 0.342 206 W C -0.477 175.917 176.519 -0.208 0.000 1.294 206 W CA -0.482 56.831 57.345 -0.053 0.000 1.246 206 W CB 0.243 29.706 29.460 0.004 0.000 1.156 206 W HN 0.149 nan 8.180 nan 0.000 0.572 207 L N 4.892 126.017 121.223 -0.164 0.000 2.386 207 L HA 0.221 4.561 4.340 0.001 0.000 0.271 207 L C -1.060 175.652 176.870 -0.264 0.000 0.993 207 L CA -2.230 52.286 54.840 -0.540 0.000 0.819 207 L CB 2.634 44.053 42.059 -1.066 0.000 1.294 207 L HN 0.159 nan 8.230 nan 0.000 0.414 208 P HA -0.195 nan 4.420 nan 0.000 0.217 208 P C 0.968 178.239 177.300 -0.050 0.000 1.150 208 P CA 1.105 64.210 63.100 0.008 0.000 0.832 208 P CB 0.170 31.913 31.700 0.072 0.000 0.787 209 Q N -1.696 118.031 119.800 -0.122 0.000 2.364 209 Q HA -0.129 4.211 4.340 0.001 0.000 0.207 209 Q C 1.120 177.205 176.000 0.141 0.000 0.970 209 Q CA 1.038 56.824 55.803 -0.028 0.000 0.888 209 Q CB -0.842 27.839 28.738 -0.095 0.000 0.951 209 Q HN 0.294 nan 8.270 nan 0.000 0.469 210 W N 1.461 122.692 121.300 -0.115 0.000 3.290 210 W HA 0.202 4.862 4.660 0.000 0.000 0.287 210 W C 0.001 176.530 176.519 0.016 0.000 1.288 210 W CA -0.473 56.819 57.345 -0.088 0.000 1.725 210 W CB -0.356 29.062 29.460 -0.070 0.000 1.103 210 W HN 0.280 nan 8.180 nan 0.000 0.670 211 H N -0.331 118.898 119.070 0.266 0.000 2.741 211 H HA 0.238 4.795 4.556 0.001 0.000 0.261 211 H C -0.156 175.290 175.328 0.197 0.000 1.365 211 H CA -0.467 55.733 56.048 0.254 0.000 1.266 211 H CB 0.651 30.636 29.762 0.371 0.000 1.485 211 H HN -0.268 nan 8.280 nan 0.000 0.529 212 C N 4.118 123.409 119.300 -0.016 0.000 2.200 212 C HA 0.551 5.011 4.460 0.001 0.000 0.328 212 C C 1.107 176.187 174.990 0.150 0.000 1.148 212 C CA -0.331 58.712 59.018 0.041 0.000 1.624 212 C CB -1.595 26.094 27.740 -0.086 0.000 2.167 212 C HN 0.905 nan 8.230 nan 0.000 0.484 213 G N 4.162 113.193 108.800 0.384 0.000 2.462 213 G HA2 0.642 4.603 3.960 0.001 0.000 0.319 213 G HA3 0.642 4.603 3.960 0.001 0.000 0.319 213 G C -1.181 173.939 174.900 0.368 0.000 1.171 213 G CA -0.290 45.074 45.100 0.439 0.000 0.920 213 G HN 0.725 nan 8.290 nan 0.000 0.499 214 V N 0.936 120.995 119.914 0.243 0.000 2.531 214 V HA 0.554 4.674 4.120 0.001 0.000 0.301 214 V C -0.099 176.059 176.094 0.106 0.000 1.034 214 V CA -0.760 61.594 62.300 0.091 0.000 0.865 214 V CB 1.658 33.440 31.823 -0.068 0.000 0.995 214 V HN 0.791 nan 8.190 nan 0.000 0.424 215 R N 2.426 122.989 120.500 0.104 0.000 2.803 215 R HA 0.707 5.048 4.340 0.001 0.000 0.276 215 R C -1.114 175.278 176.300 0.153 0.000 0.978 215 R CA -0.937 55.234 56.100 0.118 0.000 0.939 215 R CB 2.460 32.811 30.300 0.086 0.000 1.179 215 R HN 0.498 nan 8.270 nan 0.000 0.472 216 V N 2.772 122.764 119.914 0.129 0.000 2.585 216 V HA -0.077 4.044 4.120 0.001 0.000 0.296 216 V C 1.663 177.707 176.094 -0.083 0.000 1.035 216 V CA 0.224 62.512 62.300 -0.020 0.000 1.084 216 V CB 1.197 32.989 31.823 -0.051 0.000 0.953 216 V HN 0.676 nan 8.190 nan 0.000 0.483 217 V N 4.184 123.994 119.914 -0.174 0.000 2.287 217 V HA -0.219 3.901 4.120 0.001 0.000 0.248 217 V C 2.368 178.411 176.094 -0.085 0.000 1.053 217 V CA 2.591 64.822 62.300 -0.115 0.000 1.027 217 V CB -0.576 31.162 31.823 -0.141 0.000 0.646 217 V HN 1.126 nan 8.190 nan 0.000 0.447 218 S N 0.677 116.313 115.700 -0.108 0.000 2.357 218 S HA -0.139 4.332 4.470 0.001 0.000 0.221 218 S C 2.004 176.573 174.600 -0.051 0.000 1.031 218 S CA 1.390 59.544 58.200 -0.076 0.000 0.982 218 S CB -0.498 62.650 63.200 -0.087 0.000 0.853 218 S HN 0.696 nan 8.310 nan 0.000 0.458 219 S N 0.541 116.209 115.700 -0.052 0.000 2.503 219 S HA 0.263 4.733 4.470 0.001 0.000 0.215 219 S C 0.842 175.434 174.600 -0.013 0.000 1.003 219 S CA -0.118 58.063 58.200 -0.031 0.000 0.910 219 S CB -0.249 62.930 63.200 -0.035 0.000 0.790 219 S HN 0.344 nan 8.310 nan 0.000 0.514 220 R N 0.449 120.943 120.500 -0.010 0.000 3.989 220 R HA -0.130 4.211 4.340 0.001 0.000 0.377 220 R C -0.049 176.268 176.300 0.027 0.000 1.158 220 R CA 1.138 57.246 56.100 0.013 0.000 1.035 220 R CB -2.480 27.830 30.300 0.018 0.000 1.557 220 R HN 0.736 nan 8.270 nan 0.000 0.551 221 K N 1.656 122.066 120.400 0.018 0.000 2.451 221 K HA 0.071 4.391 4.320 0.001 0.000 0.280 221 K C 0.115 176.746 176.600 0.052 0.000 1.020 221 K CA -0.183 56.118 56.287 0.024 0.000 1.008 221 K CB 0.294 32.792 32.500 -0.005 0.000 0.917 221 K HN 0.058 nan 8.250 nan 0.000 0.478 222 L N 6.658 127.918 121.223 0.062 0.000 2.433 222 L HA 0.031 4.371 4.340 0.001 0.000 0.275 222 L C 0.355 177.290 176.870 0.107 0.000 1.128 222 L CA 0.413 55.305 54.840 0.087 0.000 0.875 222 L CB 1.068 43.170 42.059 0.071 0.000 1.171 222 L HN 0.609 nan 8.230 nan 0.000 0.463 223 V N 1.871 121.852 119.914 0.112 0.000 3.432 223 V HA 0.721 4.842 4.120 0.001 0.000 0.298 223 V C 0.500 176.658 176.094 0.108 0.000 1.464 223 V CA 0.379 62.750 62.300 0.119 0.000 1.046 223 V CB -0.130 31.726 31.823 0.054 0.000 0.887 223 V HN 0.797 nan 8.190 nan 0.000 0.441 224 G N -0.348 108.524 108.800 0.121 0.000 2.698 224 G HA2 0.664 4.625 3.960 0.001 0.000 0.293 224 G HA3 0.664 4.625 3.960 0.001 0.000 0.293 224 G C -2.181 172.886 174.900 0.279 0.000 1.437 224 G CA -0.665 44.517 45.100 0.137 0.000 0.852 224 G HN 0.239 nan 8.290 nan 0.000 0.499 225 F N 0.308 120.307 119.950 0.081 0.000 2.665 225 F HA 0.812 5.340 4.527 0.001 0.000 0.308 225 F C -1.466 174.400 175.800 0.110 0.000 1.112 225 F CA -0.994 57.063 58.000 0.095 0.000 0.972 225 F CB 1.939 40.966 39.000 0.045 0.000 1.295 225 F HN 0.576 nan 8.300 nan 0.000 0.440 226 I N 3.147 123.288 120.570 -0.716 0.000 2.841 226 I HA 0.638 4.808 4.170 0.001 0.000 0.298 226 I C -1.609 173.995 176.117 -0.856 0.000 1.304 226 I CA -0.223 60.751 61.300 -0.543 0.000 1.019 226 I CB 2.208 40.073 38.000 -0.226 0.000 1.282 226 I HN 0.731 nan 8.210 nan 0.000 0.432 227 S N 5.258 120.719 115.700 -0.399 0.000 2.570 227 S HA 0.963 5.433 4.470 0.001 0.000 0.286 227 S C -0.974 173.603 174.600 -0.038 0.000 1.099 227 S CA -0.550 57.565 58.200 -0.142 0.000 0.913 227 S CB 2.063 65.372 63.200 0.181 0.000 1.085 227 S HN 0.929 nan 8.310 nan 0.000 0.480 228 A N 1.866 124.694 122.820 0.013 0.000 2.371 228 A HA 0.848 5.169 4.320 0.001 0.000 0.311 228 A C -0.418 177.274 177.584 0.180 0.000 1.068 228 A CA -1.042 50.921 52.037 -0.123 0.000 0.744 228 A CB 0.698 19.278 19.000 -0.700 0.000 1.239 228 A HN 1.436 nan 8.150 nan 0.000 0.435 229 I N -0.195 120.477 120.570 0.169 0.000 2.689 229 I HA 0.748 4.918 4.170 0.001 0.000 0.299 229 I C -2.805 173.466 176.117 0.256 0.000 1.059 229 I CA -2.862 58.641 61.300 0.340 0.000 1.055 229 I CB 2.746 40.953 38.000 0.344 0.000 1.243 229 I HN 0.327 nan 8.210 nan 0.000 0.425 230 P HA 0.424 nan 4.420 nan 0.000 0.278 230 P C -1.017 176.407 177.300 0.207 0.000 1.238 230 P CA -0.149 63.123 63.100 0.286 0.000 0.794 230 P CB 1.508 33.404 31.700 0.326 0.000 0.955 231 A N 2.519 125.429 122.820 0.149 0.000 2.540 231 A HA 0.418 4.738 4.320 0.001 0.000 0.297 231 A C -0.769 176.876 177.584 0.100 0.000 1.056 231 A CA -0.753 51.365 52.037 0.136 0.000 0.700 231 A CB 0.903 19.973 19.000 0.117 0.000 1.280 231 A HN 0.474 nan 8.150 nan 0.000 0.398 232 N N 1.881 120.640 118.700 0.098 0.000 2.458 232 N HA 0.414 5.155 4.740 0.001 0.000 0.270 232 N C -0.834 174.715 175.510 0.065 0.000 1.102 232 N CA 0.087 53.179 53.050 0.070 0.000 0.967 232 N CB 1.140 39.666 38.487 0.065 0.000 1.078 232 N HN 0.485 nan 8.380 nan 0.000 0.471 233 I N 1.602 122.197 120.570 0.041 0.000 2.465 233 I HA 0.151 4.321 4.170 0.001 0.000 0.291 233 I C 0.237 176.393 176.117 0.064 0.000 1.014 233 I CA -0.509 60.818 61.300 0.046 0.000 1.093 233 I CB 1.472 39.479 38.000 0.012 0.000 1.267 233 I HN 0.394 nan 8.210 nan 0.000 0.431 234 H N 6.468 125.523 119.070 -0.026 0.000 2.594 234 H HA 0.440 4.997 4.556 0.001 0.000 0.304 234 H C -1.196 174.104 175.328 -0.046 0.000 1.068 234 H CA -0.665 55.365 56.048 -0.028 0.000 1.308 234 H CB 1.572 31.338 29.762 0.007 0.000 1.409 234 H HN 0.446 nan 8.280 nan 0.000 0.460 235 I N 6.962 127.497 120.570 -0.058 0.000 2.411 235 I HA 0.115 4.286 4.170 0.001 0.000 0.284 235 I C -0.864 175.260 176.117 0.013 0.000 1.012 235 I CA -0.001 61.230 61.300 -0.114 0.000 1.119 235 I CB -0.383 37.556 38.000 -0.102 0.000 1.261 235 I HN 0.816 nan 8.210 nan 0.000 0.448 236 Y N 3.908 124.156 120.300 -0.087 0.000 2.831 236 Y HA -0.420 4.130 4.550 0.001 0.000 0.469 236 Y C 1.187 177.003 175.900 -0.141 0.000 1.152 236 Y CA 1.890 59.927 58.100 -0.105 0.000 2.680 236 Y CB -1.155 37.282 38.460 -0.038 0.000 1.183 236 Y HN 0.560 nan 8.280 nan 0.000 0.623 237 D N 0.484 120.979 120.400 0.157 0.000 2.325 237 D HA 0.155 4.795 4.640 0.001 0.000 0.225 237 D C -0.202 176.230 176.300 0.220 0.000 1.096 237 D CA 0.895 54.989 54.000 0.156 0.000 0.844 237 D CB -0.065 40.769 40.800 0.057 0.000 0.925 237 D HN 0.239 nan 8.370 nan 0.000 0.513 238 T N 0.326 115.028 114.554 0.247 0.000 2.841 238 T HA 0.259 4.609 4.350 0.001 0.000 0.283 238 T C -0.354 174.456 174.700 0.184 0.000 1.000 238 T CA -0.688 61.532 62.100 0.200 0.000 0.977 238 T CB 2.843 71.838 68.868 0.211 0.000 0.979 238 T HN -0.112 nan 8.240 nan 0.000 0.446 239 E N 2.384 122.640 120.200 0.093 0.000 2.151 239 E HA 0.385 4.736 4.350 0.001 0.000 0.275 239 E C -0.942 175.635 176.600 -0.039 0.000 0.936 239 E CA -0.753 55.661 56.400 0.023 0.000 0.777 239 E CB 0.618 30.293 29.700 -0.041 0.000 1.108 239 E HN 0.277 nan 8.360 nan 0.000 0.401 240 K N 2.996 123.346 120.400 -0.083 0.000 2.427 240 K HA 0.248 4.568 4.320 0.001 0.000 0.252 240 K C -0.886 175.703 176.600 -0.018 0.000 0.931 240 K CA -1.059 55.176 56.287 -0.086 0.000 0.793 240 K CB 1.896 34.243 32.500 -0.256 0.000 1.211 240 K HN 0.256 nan 8.250 nan 0.000 0.426 241 K N 3.708 124.126 120.400 0.030 0.000 2.383 241 K HA 0.236 4.557 4.320 0.001 0.000 0.286 241 K C -0.246 176.391 176.600 0.060 0.000 1.051 241 K CA 0.627 56.948 56.287 0.057 0.000 0.974 241 K CB 0.236 32.783 32.500 0.078 0.000 0.968 241 K HN 0.549 nan 8.250 nan 0.000 0.475 242 M N 2.489 122.122 119.600 0.055 0.000 2.791 242 M HA 0.461 4.942 4.480 0.001 0.000 0.286 242 M C -0.659 175.654 176.300 0.020 0.000 1.238 242 M CA -1.507 53.821 55.300 0.046 0.000 0.762 242 M CB 1.875 34.504 32.600 0.048 0.000 1.758 242 M HN 0.308 nan 8.290 nan 0.000 0.447 243 V N -1.703 118.188 119.914 -0.038 0.000 2.864 243 V HA 0.619 4.740 4.120 0.001 0.000 0.314 243 V C -1.009 175.072 176.094 -0.023 0.000 1.073 243 V CA -0.759 61.481 62.300 -0.101 0.000 0.956 243 V CB 1.802 33.390 31.823 -0.391 0.000 1.023 243 V HN 0.839 nan 8.190 nan 0.000 0.435 244 E N 3.305 123.508 120.200 0.006 0.000 2.156 244 E HA 0.531 4.881 4.350 0.001 0.000 0.279 244 E C -1.065 175.542 176.600 0.013 0.000 0.965 244 E CA -0.697 55.728 56.400 0.042 0.000 0.789 244 E CB 1.923 31.654 29.700 0.053 0.000 1.098 244 E HN 0.529 nan 8.360 nan 0.000 0.397 245 I N 3.040 123.627 120.570 0.029 0.000 2.359 245 I HA 0.360 4.530 4.170 0.001 0.000 0.294 245 I C 0.091 176.220 176.117 0.019 0.000 0.987 245 I CA -0.405 60.885 61.300 -0.016 0.000 1.225 245 I CB 0.803 38.751 38.000 -0.087 0.000 1.366 245 I HN 0.530 nan 8.210 nan 0.000 0.466 246 N N 4.174 122.882 118.700 0.014 0.000 2.825 246 N HA 0.435 5.176 4.740 0.001 0.000 0.253 246 N C -0.396 175.151 175.510 0.061 0.000 1.426 246 N CA -0.471 52.535 53.050 -0.073 0.000 0.851 246 N CB 1.659 39.989 38.487 -0.261 0.000 1.470 246 N HN 0.453 nan 8.380 nan 0.000 0.517 247 F N -1.314 118.728 119.950 0.153 0.000 3.057 247 F HA -0.247 4.281 4.527 0.001 0.000 0.287 247 F C 0.348 176.264 175.800 0.194 0.000 0.834 247 F CA -0.129 57.904 58.000 0.054 0.000 1.147 247 F CB -1.233 37.777 39.000 0.016 0.000 1.245 247 F HN 0.311 nan 8.300 nan 0.000 0.509 248 L N 1.534 122.949 121.223 0.321 0.000 2.534 248 L HA 0.423 4.763 4.340 0.001 0.000 0.271 248 L C 0.045 177.140 176.870 0.375 0.000 1.178 248 L CA -0.132 54.856 54.840 0.247 0.000 0.907 248 L CB 0.832 42.979 42.059 0.146 0.000 1.164 248 L HN 0.374 nan 8.230 nan 0.000 0.482 249 C N 5.329 124.809 119.300 0.300 0.000 2.811 249 C HA 0.710 5.170 4.460 0.001 0.000 0.352 249 C C -1.017 174.086 174.990 0.189 0.000 1.098 249 C CA -0.602 58.600 59.018 0.307 0.000 1.295 249 C CB 1.057 29.007 27.740 0.350 0.000 1.758 249 C HN 0.685 nan 8.230 nan 0.000 0.488 250 V N 6.221 126.215 119.914 0.133 0.000 2.540 250 V HA 0.427 4.548 4.120 0.001 0.000 0.302 250 V C 0.282 176.430 176.094 0.091 0.000 1.035 250 V CA -0.450 61.897 62.300 0.078 0.000 0.873 250 V CB 1.427 33.258 31.823 0.013 0.000 0.992 250 V HN 0.942 nan 8.190 nan 0.000 0.428 251 H N 3.467 122.546 119.070 0.015 0.000 3.092 251 H HA 0.005 4.562 4.556 0.001 0.000 0.332 251 H C 1.142 176.477 175.328 0.013 0.000 1.029 251 H CA 1.009 57.070 56.048 0.022 0.000 1.376 251 H CB 0.834 30.607 29.762 0.019 0.000 1.329 251 H HN 0.649 nan 8.280 nan 0.000 0.598 252 K N 3.265 123.581 120.400 -0.140 0.000 2.113 252 K HA -0.171 4.150 4.320 0.001 0.000 0.208 252 K C 1.875 178.548 176.600 0.122 0.000 1.047 252 K CA 1.693 57.970 56.287 -0.017 0.000 0.928 252 K CB 0.140 32.584 32.500 -0.093 0.000 0.716 252 K HN 0.568 nan 8.250 nan 0.000 0.446 253 K N 0.119 120.721 120.400 0.337 0.000 2.432 253 K HA -0.065 4.255 4.320 0.001 0.000 0.196 253 K C 1.218 177.893 176.600 0.125 0.000 1.038 253 K CA 0.524 56.938 56.287 0.211 0.000 0.986 253 K CB 0.170 32.787 32.500 0.196 0.000 0.782 253 K HN 0.055 nan 8.250 nan 0.000 0.485 254 L N 0.748 122.040 121.223 0.115 0.000 2.808 254 L HA 0.149 4.489 4.340 0.001 0.000 0.246 254 L C -0.025 176.832 176.870 -0.022 0.000 1.153 254 L CA 0.021 54.866 54.840 0.008 0.000 0.956 254 L CB 0.140 42.146 42.059 -0.088 0.000 1.270 254 L HN -0.129 nan 8.230 nan 0.000 0.528 255 R N -0.015 120.494 120.500 0.014 0.000 2.694 255 R HA 0.202 4.543 4.340 0.001 0.000 0.268 255 R C 0.812 177.108 176.300 -0.007 0.000 1.061 255 R CA 0.553 56.653 56.100 0.000 0.000 1.133 255 R CB 0.295 30.602 30.300 0.012 0.000 1.020 255 R HN 0.276 nan 8.270 nan 0.000 0.475 256 S N 0.713 116.406 115.700 -0.012 0.000 3.635 256 S HA -0.154 4.316 4.470 0.001 0.000 0.328 256 S C 0.289 174.878 174.600 -0.019 0.000 1.135 256 S CA 1.388 59.582 58.200 -0.010 0.000 0.942 256 S CB -0.818 62.383 63.200 0.001 0.000 0.930 256 S HN 0.623 nan 8.310 nan 0.000 0.512 257 K N 0.333 120.709 120.400 -0.041 0.000 2.478 257 K HA 0.220 4.540 4.320 0.001 0.000 0.205 257 K C 0.312 176.870 176.600 -0.071 0.000 1.033 257 K CA -0.612 55.647 56.287 -0.047 0.000 1.091 257 K CB 0.436 32.904 32.500 -0.053 0.000 0.844 257 K HN 0.170 nan 8.250 nan 0.000 0.507 258 R N -0.452 120.002 120.500 -0.076 0.000 3.525 258 R HA -0.148 4.192 4.340 0.001 0.000 0.276 258 R C 0.698 176.908 176.300 -0.150 0.000 1.116 258 R CA 0.390 56.428 56.100 -0.103 0.000 0.745 258 R CB -3.321 26.933 30.300 -0.076 0.000 1.185 258 R HN 0.107 nan 8.270 nan 0.000 0.454 259 V N -0.459 119.354 119.914 -0.168 0.000 2.488 259 V HA -0.120 4.000 4.120 0.001 0.000 0.246 259 V C 2.598 178.580 176.094 -0.187 0.000 1.046 259 V CA 1.949 64.126 62.300 -0.205 0.000 1.053 259 V CB -0.329 31.331 31.823 -0.271 0.000 0.679 259 V HN 0.555 nan 8.190 nan 0.000 0.458 260 A N 0.853 123.568 122.820 -0.176 0.000 1.908 260 A HA -0.131 4.190 4.320 0.001 0.000 0.218 260 A C 0.508 177.863 177.584 -0.380 0.000 1.181 260 A CA 2.082 54.005 52.037 -0.190 0.000 0.627 260 A CB -1.854 17.076 19.000 -0.116 0.000 0.818 260 A HN 0.526 nan 8.150 nan 0.000 0.445 261 P HA -0.083 nan 4.420 nan 0.000 0.218 261 P C 1.516 178.394 177.300 -0.704 0.000 1.149 261 P CA 1.213 63.621 63.100 -1.153 0.000 0.817 261 P CB -0.097 30.955 31.700 -1.080 0.000 0.785 262 V N -0.723 118.984 119.914 -0.345 0.000 2.358 262 V HA -0.200 3.921 4.120 0.001 0.000 0.246 262 V C 2.418 178.543 176.094 0.053 0.000 1.047 262 V CA 1.462 63.695 62.300 -0.111 0.000 1.035 262 V CB -1.287 30.543 31.823 0.012 0.000 0.658 262 V HN 0.059 nan 8.190 nan 0.000 0.452 263 L N -0.534 120.709 121.223 0.033 0.000 2.042 263 L HA -0.215 4.125 4.340 0.001 0.000 0.210 263 L C 2.366 179.174 176.870 -0.104 0.000 1.076 263 L CA 1.813 56.704 54.840 0.085 0.000 0.749 263 L CB -0.441 41.633 42.059 0.025 0.000 0.893 263 L HN 0.270 nan 8.230 nan 0.000 0.432 264 I N -0.940 119.489 120.570 -0.235 0.000 2.252 264 I HA -0.269 3.901 4.170 0.001 0.000 0.245 264 I C 2.699 178.662 176.117 -0.255 0.000 1.102 264 I CA 1.179 62.318 61.300 -0.268 0.000 1.385 264 I CB -0.294 37.516 38.000 -0.317 0.000 1.064 264 I HN 0.170 nan 8.210 nan 0.000 0.414 265 R N 0.284 120.621 120.500 -0.272 0.000 2.092 265 R HA -0.197 4.144 4.340 0.001 0.000 0.231 265 R C 2.239 178.435 176.300 -0.173 0.000 1.119 265 R CA 1.387 57.306 56.100 -0.301 0.000 0.970 265 R CB -0.286 29.635 30.300 -0.632 0.000 0.864 265 R HN 0.247 nan 8.270 nan 0.000 0.440 266 E N 1.315 121.441 120.200 -0.125 0.000 2.072 266 E HA -0.162 4.188 4.350 0.001 0.000 0.191 266 E C 1.683 178.122 176.600 -0.268 0.000 0.985 266 E CA 0.937 57.230 56.400 -0.178 0.000 0.801 266 E CB -0.191 29.119 29.700 -0.652 0.000 0.750 266 E HN 0.138 nan 8.360 nan 0.000 0.452 267 I N 0.302 120.702 120.570 -0.284 0.000 2.286 267 I HA -0.221 3.949 4.170 0.001 0.000 0.248 267 I C 1.931 177.822 176.117 -0.376 0.000 1.115 267 I CA 1.511 62.621 61.300 -0.316 0.000 1.392 267 I CB -0.545 37.262 38.000 -0.321 0.000 1.065 267 I HN 0.116 nan 8.210 nan 0.000 0.418 268 T N 0.561 114.877 114.554 -0.396 0.000 2.684 268 T HA -0.257 4.094 4.350 0.001 0.000 0.267 268 T C 2.088 176.448 174.700 -0.566 0.000 1.036 268 T CA 1.771 63.542 62.100 -0.549 0.000 1.148 268 T CB -0.353 68.212 68.868 -0.504 0.000 0.863 268 T HN 0.353 nan 8.240 nan 0.000 0.436 269 R N 0.875 121.223 120.500 -0.252 0.000 2.083 269 R HA -0.066 4.275 4.340 0.001 0.000 0.237 269 R C 2.568 178.828 176.300 -0.066 0.000 1.137 269 R CA 1.405 57.458 56.100 -0.079 0.000 0.951 269 R CB -0.085 30.246 30.300 0.051 0.000 0.851 269 R HN 0.344 nan 8.270 nan 0.000 0.434 270 R N -0.410 120.034 120.500 -0.093 0.000 2.148 270 R HA -0.047 4.293 4.340 0.001 0.000 0.227 270 R C 2.197 178.631 176.300 0.223 0.000 1.103 270 R CA 1.130 57.259 56.100 0.049 0.000 0.983 270 R CB -0.021 30.325 30.300 0.076 0.000 0.874 270 R HN 0.129 nan 8.270 nan 0.000 0.451 271 V N -0.118 119.763 119.914 -0.055 0.000 2.407 271 V HA -0.180 3.941 4.120 0.001 0.000 0.245 271 V C 1.808 177.888 176.094 -0.022 0.000 1.041 271 V CA 1.522 63.757 62.300 -0.107 0.000 1.040 271 V CB -0.540 30.959 31.823 -0.540 0.000 0.671 271 V HN 0.392 nan 8.190 nan 0.000 0.455 272 H N -0.342 118.624 119.070 -0.173 0.000 2.387 272 H HA -0.145 4.412 4.556 0.001 0.000 0.299 272 H C 2.286 177.531 175.328 -0.139 0.000 1.099 272 H CA 1.353 57.235 56.048 -0.276 0.000 1.315 272 H CB -0.012 29.758 29.762 0.013 0.000 1.380 272 H HN 0.299 nan 8.280 nan 0.000 0.513 273 L N 0.649 121.939 121.223 0.113 0.000 2.191 273 L HA -0.144 4.197 4.340 0.001 0.000 0.212 273 L C 1.671 178.572 176.870 0.052 0.000 1.103 273 L CA 0.858 55.747 54.840 0.082 0.000 0.769 273 L CB -0.030 42.066 42.059 0.061 0.000 0.908 273 L HN 0.303 nan 8.230 nan 0.000 0.438 274 E N 0.040 120.286 120.200 0.077 0.000 2.465 274 E HA 0.082 4.432 4.350 0.001 0.000 0.191 274 E C 1.319 177.932 176.600 0.022 0.000 1.053 274 E CA 0.674 57.111 56.400 0.063 0.000 0.869 274 E CB 0.396 30.198 29.700 0.170 0.000 0.977 274 E HN 0.442 nan 8.360 nan 0.000 0.483 275 G N 1.751 110.503 108.800 -0.080 0.000 2.147 275 G HA2 -0.281 3.680 3.960 0.001 0.000 0.244 275 G HA3 -0.281 3.680 3.960 0.001 0.000 0.244 275 G C 0.225 174.963 174.900 -0.271 0.000 1.005 275 G CA 0.117 45.157 45.100 -0.100 0.000 0.713 275 G HN 0.274 nan 8.290 nan 0.000 0.515 276 I N -0.571 119.716 120.570 -0.471 0.000 2.404 276 I HA 0.582 4.753 4.170 0.001 0.000 0.293 276 I C 0.446 176.239 176.117 -0.540 0.000 0.992 276 I CA -0.959 60.164 61.300 -0.295 0.000 1.149 276 I CB 1.263 39.226 38.000 -0.062 0.000 1.315 276 I HN -0.035 nan 8.210 nan 0.000 0.446 277 F N 3.004 123.084 119.950 0.218 0.000 2.781 277 F HA 0.309 4.837 4.527 0.001 0.000 0.322 277 F C 0.320 176.329 175.800 0.348 0.000 1.108 277 F CA -0.315 57.857 58.000 0.287 0.000 1.179 277 F CB 0.477 39.577 39.000 0.167 0.000 1.072 277 F HN 0.366 nan 8.300 nan 0.000 0.545 278 Q N 0.559 120.584 119.800 0.376 0.000 2.423 278 Q HA 0.850 5.191 4.340 0.001 0.000 0.278 278 Q C -0.876 175.270 176.000 0.243 0.000 1.097 278 Q CA -0.707 55.320 55.803 0.373 0.000 0.809 278 Q CB 2.750 31.664 28.738 0.294 0.000 1.391 278 Q HN 0.131 nan 8.270 nan 0.000 0.428 279 A N 0.579 123.585 122.820 0.310 0.000 2.556 279 A HA 0.844 5.164 4.320 0.001 0.000 0.294 279 A C -1.632 176.140 177.584 0.314 0.000 1.091 279 A CA -0.664 51.508 52.037 0.226 0.000 0.704 279 A CB 1.761 20.839 19.000 0.131 0.000 1.300 279 A HN 0.496 nan 8.150 nan 0.000 0.406 280 V N 1.844 121.905 119.914 0.244 0.000 2.628 280 V HA 0.924 5.044 4.120 0.001 0.000 0.306 280 V C -1.422 174.852 176.094 0.299 0.000 1.045 280 V CA -0.505 61.928 62.300 0.222 0.000 0.905 280 V CB 1.599 33.500 31.823 0.129 0.000 0.997 280 V HN 1.342 nan 8.190 nan 0.000 0.436 281 Y N 1.889 122.252 120.300 0.106 0.000 2.624 281 Y HA 0.841 5.391 4.550 0.001 0.000 0.334 281 Y C -0.519 175.402 175.900 0.034 0.000 1.155 281 Y CA -0.580 57.555 58.100 0.059 0.000 1.046 281 Y CB 1.579 40.088 38.460 0.082 0.000 1.316 281 Y HN 0.700 nan 8.280 nan 0.000 0.457 282 T N -0.262 114.330 114.554 0.064 0.000 2.908 282 T HA 0.977 5.328 4.350 0.001 0.000 0.290 282 T C -0.677 174.114 174.700 0.151 0.000 1.034 282 T CA -0.295 61.751 62.100 -0.091 0.000 1.010 282 T CB 1.776 70.402 68.868 -0.403 0.000 1.068 282 T HN 1.632 nan 8.240 nan 0.000 0.481 283 A N 0.360 123.296 122.820 0.195 0.000 2.609 283 A HA 0.832 5.152 4.320 0.001 0.000 0.291 283 A C 0.775 178.466 177.584 0.179 0.000 1.096 283 A CA -0.493 51.671 52.037 0.212 0.000 0.684 283 A CB 0.905 20.059 19.000 0.257 0.000 1.282 283 A HN 1.286 nan 8.150 nan 0.000 0.412 284 G N -0.499 108.392 108.800 0.152 0.000 2.985 284 G HA2 0.413 4.374 3.960 0.001 0.000 0.209 284 G HA3 0.413 4.374 3.960 0.001 0.000 0.209 284 G C 0.506 175.484 174.900 0.131 0.000 1.165 284 G CA 1.065 46.250 45.100 0.142 0.000 0.776 284 G HN 1.701 nan 8.290 nan 0.000 0.541 285 V N -2.221 117.783 119.914 0.150 0.000 2.881 285 V HA 0.720 4.840 4.120 0.001 0.000 0.316 285 V C -0.089 176.118 176.094 0.189 0.000 1.070 285 V CA -1.344 61.044 62.300 0.147 0.000 0.976 285 V CB 1.927 33.831 31.823 0.136 0.000 1.038 285 V HN -0.160 nan 8.190 nan 0.000 0.446 286 V N 4.506 124.526 119.914 0.177 0.000 2.432 286 V HA 0.489 4.610 4.120 0.001 0.000 0.271 286 V C 0.086 176.267 176.094 0.145 0.000 1.046 286 V CA 0.069 62.484 62.300 0.190 0.000 0.945 286 V CB 0.473 32.391 31.823 0.158 0.000 0.992 286 V HN 0.753 nan 8.190 nan 0.000 0.471 287 L N 6.100 127.317 121.223 -0.009 0.000 2.359 287 L HA 0.600 4.941 4.340 0.001 0.000 0.256 287 L C -2.744 173.844 176.870 -0.471 0.000 1.026 287 L CA -2.276 52.258 54.840 -0.511 0.000 0.828 287 L CB 2.612 44.094 42.059 -0.962 0.000 1.406 287 L HN 0.335 nan 8.230 nan 0.000 0.413 288 P HA 0.191 nan 4.420 nan 0.000 0.276 288 P C -1.387 175.757 177.300 -0.261 0.000 1.253 288 P CA -0.198 62.687 63.100 -0.358 0.000 0.766 288 P CB 0.643 32.146 31.700 -0.328 0.000 0.845 289 K N 4.659 125.054 120.400 -0.009 0.000 2.535 289 K HA 0.442 4.762 4.320 0.001 0.000 0.250 289 K C -3.048 173.619 176.600 0.111 0.000 0.948 289 K CA -2.409 53.907 56.287 0.049 0.000 0.796 289 K CB 1.962 34.458 32.500 -0.008 0.000 1.216 289 K HN 0.110 nan 8.250 nan 0.000 0.432 290 P HA -0.020 nan 4.420 nan 0.000 0.268 290 P C 0.472 177.671 177.300 -0.168 0.000 1.204 290 P CA -0.352 62.540 63.100 -0.346 0.000 0.768 290 P CB 0.846 32.343 31.700 -0.338 0.000 0.842 291 V N 2.033 121.845 119.914 -0.169 0.000 2.951 291 V HA 0.217 4.338 4.120 0.001 0.000 0.255 291 V C 1.161 177.217 176.094 -0.063 0.000 1.088 291 V CA 1.313 63.583 62.300 -0.049 0.000 1.109 291 V CB -0.803 31.026 31.823 0.010 0.000 0.724 291 V HN 0.787 nan 8.190 nan 0.000 0.471 292 G N -0.939 107.789 108.800 -0.119 0.000 2.759 292 G HA2 0.538 4.498 3.960 0.001 0.000 0.297 292 G HA3 0.538 4.498 3.960 0.001 0.000 0.297 292 G C -1.152 173.688 174.900 -0.100 0.000 1.434 292 G CA -0.324 44.704 45.100 -0.119 0.000 0.980 292 G HN -0.072 nan 8.290 nan 0.000 0.531 293 T N 0.855 115.364 114.554 -0.076 0.000 2.786 293 T HA 0.542 4.892 4.350 0.001 0.000 0.283 293 T C -0.247 174.440 174.700 -0.022 0.000 0.992 293 T CA -0.241 61.837 62.100 -0.038 0.000 0.954 293 T CB 0.834 69.684 68.868 -0.030 0.000 0.934 293 T HN 0.675 nan 8.240 nan 0.000 0.440 294 C N 2.467 121.778 119.300 0.018 0.000 2.505 294 C HA 0.840 5.301 4.460 0.001 0.000 0.358 294 C C 0.378 175.381 174.990 0.022 0.000 1.226 294 C CA -1.017 58.002 59.018 0.001 0.000 1.900 294 C CB 1.408 29.145 27.740 -0.006 0.000 2.306 294 C HN 0.941 nan 8.230 nan 0.000 0.512 295 R N -0.180 120.351 120.500 0.051 0.000 2.628 295 R HA 0.517 4.857 4.340 0.001 0.000 0.288 295 R C -1.846 174.558 176.300 0.173 0.000 0.980 295 R CA -0.367 55.797 56.100 0.108 0.000 0.891 295 R CB 0.813 31.189 30.300 0.126 0.000 1.188 295 R HN 0.721 nan 8.270 nan 0.000 0.450 296 Y N 2.229 122.647 120.300 0.195 0.000 2.346 296 Y HA 0.223 4.773 4.550 0.001 0.000 0.330 296 Y C -0.387 175.644 175.900 0.219 0.000 1.178 296 Y CA 0.642 58.899 58.100 0.262 0.000 1.331 296 Y CB 0.735 39.339 38.460 0.240 0.000 1.253 296 Y HN 0.450 nan 8.280 nan 0.000 0.529 297 W N 2.995 124.467 121.300 0.287 0.000 2.864 297 W HA 0.407 5.067 4.660 0.001 0.000 0.343 297 W C -0.734 176.014 176.519 0.381 0.000 1.109 297 W CA -0.810 56.657 57.345 0.204 0.000 1.192 297 W CB 1.033 30.565 29.460 0.120 0.000 1.426 297 W HN 0.457 nan 8.180 nan 0.000 0.529 298 H N 0.820 120.239 119.070 0.582 0.000 2.572 298 H HA 0.648 5.204 4.556 0.001 0.000 0.359 298 H C -0.898 174.482 175.328 0.086 0.000 1.134 298 H CA -1.147 55.107 56.048 0.343 0.000 1.187 298 H CB 2.068 32.006 29.762 0.293 0.000 1.597 298 H HN 0.212 nan 8.280 nan 0.000 0.524 299 R N 2.267 122.648 120.500 -0.199 0.000 2.337 299 R HA 0.151 4.491 4.340 0.001 0.000 0.319 299 R C -0.595 175.476 176.300 -0.382 0.000 0.954 299 R CA -0.486 55.255 56.100 -0.598 0.000 0.840 299 R CB 1.593 31.025 30.300 -1.447 0.000 1.164 299 R HN 0.791 nan 8.270 nan 0.000 0.472 300 S N 4.080 119.485 115.700 -0.492 0.000 2.525 300 S HA 0.106 4.577 4.470 0.001 0.000 0.285 300 S C 1.350 175.690 174.600 -0.434 0.000 1.283 300 S CA -0.095 57.767 58.200 -0.563 0.000 1.072 300 S CB 0.305 62.889 63.200 -1.027 0.000 0.867 300 S HN 0.639 nan 8.310 nan 0.000 0.492 301 L N 3.715 124.780 121.223 -0.263 0.000 2.467 301 L HA 0.359 4.700 4.340 0.001 0.000 0.213 301 L C 0.872 177.683 176.870 -0.099 0.000 1.053 301 L CA -0.016 54.731 54.840 -0.156 0.000 0.847 301 L CB -0.076 41.917 42.059 -0.109 0.000 1.075 301 L HN 0.513 nan 8.230 nan 0.000 0.479 302 N N 0.228 118.862 118.700 -0.110 0.000 2.841 302 N HA 0.202 4.943 4.740 0.001 0.000 0.257 302 N C -2.176 173.298 175.510 -0.061 0.000 1.396 302 N CA -1.939 51.073 53.050 -0.064 0.000 0.823 302 N CB 1.137 39.590 38.487 -0.058 0.000 1.162 302 N HN -0.164 nan 8.380 nan 0.000 0.503 303 P HA -0.103 nan 4.420 nan 0.000 0.216 303 P C 1.397 178.709 177.300 0.020 0.000 1.150 303 P CA 0.898 63.996 63.100 -0.004 0.000 0.837 303 P CB 0.516 32.276 31.700 0.100 0.000 0.786 304 R N 0.547 121.060 120.500 0.022 0.000 2.083 304 R HA -0.177 4.163 4.340 0.001 0.000 0.237 304 R C 2.331 178.645 176.300 0.023 0.000 1.137 304 R CA 1.975 58.090 56.100 0.025 0.000 0.951 304 R CB -0.495 29.817 30.300 0.020 0.000 0.851 304 R HN 0.018 nan 8.270 nan 0.000 0.434 305 K N 0.173 120.580 120.400 0.012 0.000 2.057 305 K HA -0.096 4.225 4.320 0.001 0.000 0.206 305 K C 2.051 178.665 176.600 0.023 0.000 1.050 305 K CA 1.321 57.621 56.287 0.021 0.000 0.935 305 K CB -0.058 32.448 32.500 0.010 0.000 0.715 305 K HN 0.208 nan 8.250 nan 0.000 0.439 306 L N 0.696 121.917 121.223 -0.004 0.000 2.083 306 L HA -0.186 4.154 4.340 0.001 0.000 0.209 306 L C 2.331 179.273 176.870 0.120 0.000 1.083 306 L CA 1.091 55.951 54.840 0.033 0.000 0.752 306 L CB -0.328 41.738 42.059 0.012 0.000 0.899 306 L HN 0.238 nan 8.230 nan 0.000 0.433 307 I N -0.468 120.151 120.570 0.081 0.000 2.286 307 I HA -0.243 3.928 4.170 0.001 0.000 0.245 307 I C 2.642 178.806 176.117 0.079 0.000 1.104 307 I CA 0.981 62.333 61.300 0.086 0.000 1.397 307 I CB -0.195 37.844 38.000 0.065 0.000 1.072 307 I HN 0.284 nan 8.210 nan 0.000 0.417 308 E N 1.002 121.234 120.200 0.054 0.000 2.058 308 E HA -0.230 4.120 4.350 0.001 0.000 0.194 308 E C 2.037 178.649 176.600 0.020 0.000 0.997 308 E CA 2.191 58.604 56.400 0.022 0.000 0.801 308 E CB 0.084 29.787 29.700 0.005 0.000 0.746 308 E HN 0.418 nan 8.360 nan 0.000 0.450 309 V N -1.890 118.070 119.914 0.077 0.000 3.623 309 V HA 0.132 4.253 4.120 0.001 0.000 0.271 309 V C 0.481 176.743 176.094 0.280 0.000 1.248 309 V CA 0.719 63.112 62.300 0.155 0.000 1.156 309 V CB -0.683 31.292 31.823 0.253 0.000 0.870 309 V HN 0.295 nan 8.190 nan 0.000 0.453 310 K N -1.578 118.956 120.400 0.222 0.000 3.230 310 K HA -0.296 4.025 4.320 0.001 0.000 0.285 310 K C 0.528 177.329 176.600 0.335 0.000 1.196 310 K CA 1.115 57.531 56.287 0.213 0.000 0.838 310 K CB -2.479 30.092 32.500 0.119 0.000 1.262 310 K HN 0.609 nan 8.250 nan 0.000 0.492 311 F N 1.085 121.178 119.950 0.237 0.000 2.146 311 F HA -0.048 4.479 4.527 0.001 0.000 0.298 311 F C 0.941 176.715 175.800 -0.043 0.000 1.096 311 F CA 1.024 59.051 58.000 0.045 0.000 1.275 311 F CB 0.423 39.230 39.000 -0.321 0.000 1.008 311 F HN -0.028 nan 8.300 nan 0.000 0.480 312 S N -1.438 114.334 115.700 0.119 0.000 2.704 312 S HA 0.457 4.927 4.470 0.001 0.000 0.305 312 S C -1.340 173.317 174.600 0.096 0.000 1.107 312 S CA -0.411 57.795 58.200 0.011 0.000 0.993 312 S CB 1.457 64.684 63.200 0.045 0.000 1.110 312 S HN 0.481 nan 8.310 nan 0.000 0.534 313 H N -1.563 117.514 119.070 0.011 0.000 2.865 313 H HA 0.635 5.191 4.556 0.001 0.000 0.372 313 H C -1.180 174.173 175.328 0.042 0.000 1.173 313 H CA -1.088 54.974 56.048 0.024 0.000 1.147 313 H CB 0.234 30.000 29.762 0.006 0.000 1.805 313 H HN 0.393 nan 8.280 nan 0.000 0.553 314 L N 2.792 124.055 121.223 0.067 0.000 2.477 314 L HA 0.121 4.461 4.340 0.001 0.000 0.272 314 L C 0.186 177.073 176.870 0.028 0.000 1.157 314 L CA -0.127 54.726 54.840 0.021 0.000 0.889 314 L CB 0.575 42.671 42.059 0.062 0.000 1.158 314 L HN 0.719 nan 8.230 nan 0.000 0.473 315 S N 2.941 118.598 115.700 -0.072 0.000 2.559 315 S HA -0.028 4.442 4.470 0.001 0.000 0.282 315 S C 1.277 175.911 174.600 0.057 0.000 1.336 315 S CA -0.367 57.825 58.200 -0.013 0.000 1.037 315 S CB 0.848 64.030 63.200 -0.029 0.000 0.853 315 S HN 0.645 nan 8.310 nan 0.000 0.523 316 R N 2.454 123.002 120.500 0.080 0.000 2.179 316 R HA -0.228 4.112 4.340 0.001 0.000 0.238 316 R C 0.305 176.629 176.300 0.040 0.000 1.119 316 R CA 2.395 58.534 56.100 0.065 0.000 0.915 316 R CB -0.352 29.979 30.300 0.052 0.000 0.870 316 R HN 0.715 nan 8.270 nan 0.000 0.432 317 N N -0.398 118.317 118.700 0.026 0.000 2.714 317 N HA 0.188 4.928 4.740 0.001 0.000 0.298 317 N C -1.055 174.460 175.510 0.009 0.000 1.298 317 N CA -0.204 52.856 53.050 0.016 0.000 1.007 317 N CB 0.861 39.354 38.487 0.010 0.000 1.318 317 N HN 0.130 nan 8.380 nan 0.000 0.516 318 M N 0.969 120.576 119.600 0.013 0.000 2.327 318 M HA 0.279 4.759 4.480 0.001 0.000 0.298 318 M C -0.354 175.952 176.300 0.011 0.000 1.065 318 M CA -0.615 54.688 55.300 0.004 0.000 0.916 318 M CB 1.561 34.158 32.600 -0.005 0.000 1.630 318 M HN 0.152 nan 8.290 nan 0.000 0.442 319 T N 0.940 115.498 114.554 0.006 0.000 2.881 319 T HA 0.318 4.669 4.350 0.001 0.000 0.278 319 T C 0.768 175.477 174.700 0.014 0.000 0.982 319 T CA -0.796 61.311 62.100 0.011 0.000 0.989 319 T CB 1.009 69.881 68.868 0.007 0.000 1.058 319 T HN 0.808 nan 8.240 nan 0.000 0.529 320 M N 0.814 120.425 119.600 0.020 0.000 2.086 320 M HA -0.067 4.414 4.480 0.001 0.000 0.261 320 M C 2.193 178.506 176.300 0.021 0.000 1.067 320 M CA 1.811 57.127 55.300 0.026 0.000 1.116 320 M CB -1.189 31.426 32.600 0.025 0.000 1.348 320 M HN 0.736 nan 8.290 nan 0.000 0.407 321 Q N -0.302 119.505 119.800 0.012 0.000 2.077 321 Q HA -0.203 4.138 4.340 0.001 0.000 0.206 321 Q C 2.254 178.253 176.000 -0.002 0.000 0.989 321 Q CA 2.168 57.975 55.803 0.006 0.000 0.853 321 Q CB -0.643 28.096 28.738 0.002 0.000 0.907 321 Q HN 0.485 nan 8.270 nan 0.000 0.418 322 R N -0.082 120.413 120.500 -0.009 0.000 2.096 322 R HA -0.060 4.281 4.340 0.001 0.000 0.235 322 R C 1.936 178.209 176.300 -0.045 0.000 1.127 322 R CA 1.994 58.078 56.100 -0.027 0.000 0.968 322 R CB -0.766 29.518 30.300 -0.028 0.000 0.861 322 R HN 0.309 nan 8.270 nan 0.000 0.440 323 T N 0.554 115.097 114.554 -0.018 0.000 2.777 323 T HA -0.083 4.267 4.350 0.001 0.000 0.266 323 T C 1.803 176.531 174.700 0.046 0.000 1.040 323 T CA 1.669 63.768 62.100 -0.003 0.000 1.141 323 T CB -0.138 68.778 68.868 0.079 0.000 0.868 323 T HN 0.201 nan 8.240 nan 0.000 0.444 324 M N 0.730 120.364 119.600 0.056 0.000 2.159 324 M HA -0.073 4.407 4.480 0.001 0.000 0.263 324 M C 2.437 178.756 176.300 0.032 0.000 1.063 324 M CA 1.417 56.758 55.300 0.068 0.000 1.110 324 M CB -0.316 32.310 32.600 0.042 0.000 1.374 324 M HN 0.128 nan 8.290 nan 0.000 0.411 325 K N 0.786 121.180 120.400 -0.010 0.000 2.057 325 K HA -0.191 4.130 4.320 0.001 0.000 0.206 325 K C 1.927 178.484 176.600 -0.073 0.000 1.050 325 K CA 1.165 57.432 56.287 -0.033 0.000 0.935 325 K CB -0.170 32.308 32.500 -0.037 0.000 0.715 325 K HN 0.160 nan 8.250 nan 0.000 0.439 326 L N 0.422 121.552 121.223 -0.155 0.000 2.042 326 L HA -0.179 4.162 4.340 0.001 0.000 0.210 326 L C 1.388 178.079 176.870 -0.298 0.000 1.076 326 L CA 1.773 56.432 54.840 -0.302 0.000 0.749 326 L CB -0.338 41.396 42.059 -0.543 0.000 0.893 326 L HN 0.225 nan 8.230 nan 0.000 0.432 327 Y N -0.814 119.471 120.300 -0.025 0.000 2.457 327 Y HA 0.286 4.837 4.550 0.001 0.000 0.263 327 Y C 1.160 177.031 175.900 -0.047 0.000 1.164 327 Y CA -0.557 57.520 58.100 -0.039 0.000 1.274 327 Y CB -0.412 38.024 38.460 -0.039 0.000 1.097 327 Y HN 0.113 nan 8.280 nan 0.000 0.523 328 R N 1.290 121.833 120.500 0.073 0.000 2.585 328 R HA 0.253 4.594 4.340 0.001 0.000 0.275 328 R C -1.049 175.256 176.300 0.009 0.000 1.018 328 R CA 0.299 56.418 56.100 0.031 0.000 1.072 328 R CB 0.136 30.441 30.300 0.008 0.000 0.953 328 R HN 0.202 nan 8.270 nan 0.000 0.419 329 L N 5.279 126.498 121.223 -0.008 0.000 2.341 329 L HA 0.535 4.876 4.340 0.001 0.000 0.267 329 L C -1.882 174.970 176.870 -0.031 0.000 1.009 329 L CA -2.519 52.304 54.840 -0.029 0.000 0.819 329 L CB 1.957 43.984 42.059 -0.053 0.000 1.323 329 L HN 0.648 nan 8.230 nan 0.000 0.425 330 P HA 0.042 nan 4.420 nan 0.000 0.267 330 P C -0.072 177.208 177.300 -0.034 0.000 1.201 330 P CA -0.077 63.003 63.100 -0.033 0.000 0.775 330 P CB 0.589 32.267 31.700 -0.038 0.000 0.854 331 E N -0.647 119.538 120.200 -0.025 0.000 2.230 331 E HA -0.009 4.342 4.350 0.001 0.000 0.192 331 E C 0.317 176.904 176.600 -0.022 0.000 0.987 331 E CA 0.790 57.178 56.400 -0.020 0.000 0.841 331 E CB 0.082 29.776 29.700 -0.011 0.000 0.783 331 E HN 0.618 nan 8.360 nan 0.000 0.481 332 T N -0.440 114.099 114.554 -0.025 0.000 2.906 332 T HA 0.407 4.758 4.350 0.001 0.000 0.295 332 T C -2.791 171.886 174.700 -0.039 0.000 1.061 332 T CA -2.283 59.802 62.100 -0.025 0.000 1.000 332 T CB 2.069 70.931 68.868 -0.010 0.000 1.103 332 T HN -0.251 nan 8.240 nan 0.000 0.486 333 P HA 0.224 nan 4.420 nan 0.000 0.272 333 P C 0.141 177.419 177.300 -0.037 0.000 1.230 333 P CA -0.545 62.518 63.100 -0.062 0.000 0.788 333 P CB 1.133 32.784 31.700 -0.083 0.000 0.949 334 K N -0.716 119.660 120.400 -0.039 0.000 2.348 334 K HA 0.116 4.437 4.320 0.001 0.000 0.194 334 K C 0.220 176.811 176.600 -0.015 0.000 1.052 334 K CA 0.039 56.312 56.287 -0.025 0.000 1.004 334 K CB -0.393 32.090 32.500 -0.028 0.000 0.873 334 K HN 0.162 nan 8.250 nan 0.000 0.523 335 T N 2.661 117.205 114.554 -0.016 0.000 2.853 335 T HA 0.242 4.592 4.350 0.001 0.000 0.298 335 T C 0.065 174.774 174.700 0.014 0.000 0.978 335 T CA -0.128 61.970 62.100 -0.003 0.000 1.152 335 T CB 0.967 69.834 68.868 -0.002 0.000 0.914 335 T HN 0.371 nan 8.240 nan 0.000 0.539 336 A N 2.970 125.800 122.820 0.016 0.000 2.524 336 A HA 0.499 4.819 4.320 0.001 0.000 0.250 336 A C 1.590 179.195 177.584 0.035 0.000 1.078 336 A CA 0.170 52.221 52.037 0.023 0.000 0.761 336 A CB -0.767 18.245 19.000 0.019 0.000 1.012 336 A HN 1.602 nan 8.150 nan 0.000 0.500 337 G N 0.965 109.790 108.800 0.042 0.000 2.143 337 G HA2 -0.147 3.813 3.960 0.001 0.000 0.249 337 G HA3 -0.147 3.813 3.960 0.001 0.000 0.249 337 G C 0.067 175.013 174.900 0.076 0.000 0.981 337 G CA 0.270 45.402 45.100 0.053 0.000 0.665 337 G HN 1.370 nan 8.290 nan 0.000 0.528 338 L N 1.246 122.520 121.223 0.086 0.000 2.410 338 L HA 0.740 5.080 4.340 0.001 0.000 0.273 338 L C 0.755 177.736 176.870 0.185 0.000 1.152 338 L CA 0.279 55.201 54.840 0.136 0.000 0.855 338 L CB 0.367 42.490 42.059 0.106 0.000 1.129 338 L HN 0.597 nan 8.230 nan 0.000 0.463 339 R N 3.085 123.733 120.500 0.248 0.000 2.692 339 R HA 0.632 4.972 4.340 0.001 0.000 0.269 339 R C -2.952 173.415 176.300 0.111 0.000 1.030 339 R CA -1.912 54.319 56.100 0.218 0.000 0.882 339 R CB 0.448 30.806 30.300 0.096 0.000 1.250 339 R HN 0.229 nan 8.270 nan 0.000 0.465 340 P HA -0.062 nan 4.420 nan 0.000 0.267 340 P C -0.334 176.780 177.300 -0.310 0.000 1.200 340 P CA -0.153 62.572 63.100 -0.625 0.000 0.772 340 P CB 0.509 31.865 31.700 -0.573 0.000 0.855 341 M N 2.520 121.925 119.600 -0.325 0.000 2.249 341 M HA 0.044 4.524 4.480 0.001 0.000 0.340 341 M C 0.013 176.207 176.300 -0.175 0.000 1.166 341 M CA 1.117 56.308 55.300 -0.181 0.000 1.115 341 M CB 0.172 32.676 32.600 -0.160 0.000 1.606 341 M HN 0.373 nan 8.290 nan 0.000 0.448 342 E N 1.717 121.897 120.200 -0.032 0.000 2.393 342 E HA 0.289 4.640 4.350 0.001 0.000 0.265 342 E C 0.516 177.249 176.600 0.221 0.000 0.941 342 E CA -0.802 55.650 56.400 0.086 0.000 0.801 342 E CB 1.482 31.211 29.700 0.048 0.000 1.313 342 E HN 0.661 nan 8.360 nan 0.000 0.435 343 T N 0.911 115.633 114.554 0.280 0.000 2.699 343 T HA -0.235 4.116 4.350 0.001 0.000 0.268 343 T C 1.623 176.357 174.700 0.057 0.000 1.036 343 T CA 2.002 64.171 62.100 0.116 0.000 1.147 343 T CB -0.258 68.609 68.868 -0.002 0.000 0.862 343 T HN 0.498 nan 8.240 nan 0.000 0.446 344 K N 1.185 121.615 120.400 0.050 0.000 2.281 344 K HA -0.128 4.192 4.320 0.001 0.000 0.203 344 K C 1.164 177.781 176.600 0.028 0.000 1.046 344 K CA 1.649 57.954 56.287 0.030 0.000 0.938 344 K CB -0.100 32.416 32.500 0.026 0.000 0.737 344 K HN 0.224 nan 8.250 nan 0.000 0.458 345 D N 0.962 121.382 120.400 0.033 0.000 2.349 345 D HA 0.063 4.703 4.640 0.001 0.000 0.215 345 D C 1.786 178.087 176.300 0.001 0.000 1.016 345 D CA 0.337 54.344 54.000 0.012 0.000 0.870 345 D CB 0.013 40.810 40.800 -0.006 0.000 0.917 345 D HN 0.284 nan 8.370 nan 0.000 0.524 346 I N 1.636 122.222 120.570 0.027 0.000 2.118 346 I HA -0.233 3.938 4.170 0.001 0.000 0.241 346 I C -0.576 175.562 176.117 0.035 0.000 1.070 346 I CA 1.418 62.735 61.300 0.028 0.000 1.327 346 I CB -1.262 36.758 38.000 0.033 0.000 1.034 346 I HN 0.011 nan 8.210 nan 0.000 0.405 347 P HA -0.150 nan 4.420 nan 0.000 0.216 347 P C 1.990 179.340 177.300 0.083 0.000 1.153 347 P CA 1.133 64.283 63.100 0.083 0.000 0.848 347 P CB 0.013 31.748 31.700 0.058 0.000 0.787 348 V N -0.423 119.513 119.914 0.037 0.000 2.453 348 V HA -0.160 3.961 4.120 0.001 0.000 0.247 348 V C 2.168 178.265 176.094 0.005 0.000 1.048 348 V CA 1.611 63.925 62.300 0.025 0.000 1.049 348 V CB -0.878 30.959 31.823 0.024 0.000 0.672 348 V HN -0.115 nan 8.190 nan 0.000 0.457 349 V N 0.546 120.420 119.914 -0.067 0.000 2.332 349 V HA -0.306 3.815 4.120 0.001 0.000 0.248 349 V C 2.453 178.470 176.094 -0.128 0.000 1.055 349 V CA 2.573 64.720 62.300 -0.256 0.000 1.038 349 V CB -1.033 30.454 31.823 -0.559 0.000 0.651 349 V HN 0.803 nan 8.190 nan 0.000 0.450 350 H N -0.211 118.791 119.070 -0.114 0.000 2.321 350 H HA -0.230 4.327 4.556 0.001 0.000 0.300 350 H C 2.435 177.769 175.328 0.010 0.000 1.087 350 H CA 2.160 58.188 56.048 -0.033 0.000 1.319 350 H CB 0.175 29.939 29.762 0.005 0.000 1.379 350 H HN 0.511 nan 8.280 nan 0.000 0.501 351 Q N 0.517 120.239 119.800 -0.131 0.000 2.020 351 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 351 Q C 2.737 178.697 176.000 -0.067 0.000 0.982 351 Q CA 1.593 57.304 55.803 -0.154 0.000 0.838 351 Q CB 0.045 28.753 28.738 -0.050 0.000 0.899 351 Q HN 0.508 nan 8.270 nan 0.000 0.423 352 L N 0.325 121.561 121.223 0.022 0.000 2.012 352 L HA -0.240 4.100 4.340 0.001 0.000 0.210 352 L C 2.563 179.503 176.870 0.117 0.000 1.073 352 L CA 0.875 55.766 54.840 0.086 0.000 0.748 352 L CB -0.532 41.633 42.059 0.177 0.000 0.891 352 L HN 0.332 nan 8.230 nan 0.000 0.431 353 L N -0.679 120.641 121.223 0.162 0.000 2.046 353 L HA -0.200 4.141 4.340 0.001 0.000 0.208 353 L C 2.476 179.412 176.870 0.109 0.000 1.077 353 L CA 2.118 57.058 54.840 0.167 0.000 0.747 353 L CB -0.728 41.408 42.059 0.129 0.000 0.896 353 L HN 0.178 nan 8.230 nan 0.000 0.432 354 T N -0.517 114.033 114.554 -0.006 0.000 2.684 354 T HA -0.260 4.091 4.350 0.001 0.000 0.267 354 T C 2.012 176.711 174.700 -0.000 0.000 1.036 354 T CA 1.854 63.931 62.100 -0.037 0.000 1.148 354 T CB -0.309 68.455 68.868 -0.174 0.000 0.863 354 T HN 0.351 nan 8.240 nan 0.000 0.436 355 R N -0.539 119.959 120.500 -0.004 0.000 2.075 355 R HA -0.106 4.235 4.340 0.001 0.000 0.232 355 R C 2.334 178.633 176.300 -0.002 0.000 1.126 355 R CA 1.216 57.310 56.100 -0.010 0.000 0.963 355 R CB -0.448 29.844 30.300 -0.014 0.000 0.858 355 R HN 0.461 nan 8.270 nan 0.000 0.435 356 Y N 1.044 121.305 120.300 -0.066 0.000 2.224 356 Y HA -0.153 4.397 4.550 0.001 0.000 0.289 356 Y C 1.690 177.558 175.900 -0.054 0.000 1.146 356 Y CA 1.612 59.665 58.100 -0.079 0.000 1.182 356 Y CB -0.086 38.349 38.460 -0.042 0.000 0.983 356 Y HN 0.055 nan 8.280 nan 0.000 0.524 357 L N -0.027 121.251 121.223 0.091 0.000 2.465 357 L HA -0.153 4.188 4.340 0.001 0.000 0.224 357 L C 2.091 178.932 176.870 -0.048 0.000 1.145 357 L CA 0.882 55.812 54.840 0.151 0.000 0.834 357 L CB -0.409 41.794 42.059 0.240 0.000 0.944 357 L HN 0.154 nan 8.230 nan 0.000 0.451 358 K N 0.490 120.805 120.400 -0.141 0.000 2.209 358 K HA -0.216 4.105 4.320 0.001 0.000 0.204 358 K C 2.040 178.465 176.600 -0.292 0.000 1.048 358 K CA 1.352 57.563 56.287 -0.126 0.000 0.940 358 K CB -0.075 32.368 32.500 -0.094 0.000 0.729 358 K HN 0.525 nan 8.250 nan 0.000 0.451 359 Q N 0.027 119.459 119.800 -0.612 0.000 2.436 359 Q HA -0.031 4.309 4.340 0.001 0.000 0.209 359 Q C -0.100 175.386 176.000 -0.856 0.000 0.965 359 Q CA 0.554 55.888 55.803 -0.782 0.000 0.910 359 Q CB 0.027 28.160 28.738 -1.008 0.000 0.980 359 Q HN 0.052 nan 8.270 nan 0.000 0.491 360 F N -0.333 119.421 119.950 -0.327 0.000 2.457 360 F HA 0.345 4.872 4.527 0.001 0.000 0.330 360 F C 1.234 176.792 175.800 -0.404 0.000 1.069 360 F CA -1.113 56.654 58.000 -0.388 0.000 1.009 360 F CB 0.700 39.547 39.000 -0.255 0.000 1.276 360 F HN -0.078 nan 8.300 nan 0.000 0.492 361 H N 0.328 119.341 119.070 -0.095 0.000 2.648 361 H HA 0.310 4.867 4.556 0.001 0.000 0.265 361 H C -0.547 174.514 175.328 -0.445 0.000 0.961 361 H CA 0.371 56.182 56.048 -0.395 0.000 1.185 361 H CB 0.917 30.306 29.762 -0.621 0.000 1.449 361 H HN 0.209 nan 8.280 nan 0.000 0.523 362 L N 1.857 122.989 121.223 -0.151 0.000 2.446 362 L HA 0.413 4.753 4.340 0.001 0.000 0.268 362 L C -0.468 176.379 176.870 -0.038 0.000 0.975 362 L CA -0.279 54.483 54.840 -0.129 0.000 0.848 362 L CB 1.509 43.478 42.059 -0.149 0.000 1.225 362 L HN 0.132 nan 8.230 nan 0.000 0.410 363 T N 2.648 117.222 114.554 0.033 0.000 2.868 363 T HA 0.763 5.114 4.350 0.001 0.000 0.306 363 T C -3.142 171.631 174.700 0.122 0.000 1.224 363 T CA -1.778 60.389 62.100 0.111 0.000 1.012 363 T CB 2.153 71.126 68.868 0.175 0.000 1.221 363 T HN 0.383 nan 8.240 nan 0.000 0.499 364 P HA 0.474 nan 4.420 nan 0.000 0.276 364 P C -0.940 176.418 177.300 0.095 0.000 1.244 364 P CA -0.579 62.574 63.100 0.088 0.000 0.801 364 P CB 0.995 32.720 31.700 0.041 0.000 1.006 365 V N 3.219 123.191 119.914 0.096 0.000 2.325 365 V HA 0.318 4.438 4.120 0.001 0.000 0.280 365 V C 0.387 176.557 176.094 0.128 0.000 1.016 365 V CA -0.212 62.144 62.300 0.093 0.000 0.818 365 V CB 0.628 32.481 31.823 0.050 0.000 1.019 365 V HN 0.492 nan 8.190 nan 0.000 0.434 366 M N 3.713 123.418 119.600 0.175 0.000 2.300 366 M HA 0.444 4.925 4.480 0.001 0.000 0.348 366 M C 0.630 177.047 176.300 0.195 0.000 1.151 366 M CA -0.225 55.204 55.300 0.215 0.000 1.046 366 M CB 2.039 34.811 32.600 0.287 0.000 1.647 366 M HN 0.723 nan 8.290 nan 0.000 0.451 367 S N 1.409 117.162 115.700 0.089 0.000 2.608 367 S HA 0.058 4.528 4.470 0.001 0.000 0.261 367 S C 0.779 175.212 174.600 -0.278 0.000 1.314 367 S CA -0.411 57.751 58.200 -0.064 0.000 0.992 367 S CB 1.048 64.231 63.200 -0.028 0.000 0.935 367 S HN 0.866 nan 8.310 nan 0.000 0.564 368 Q N -0.002 119.493 119.800 -0.508 0.000 2.170 368 Q HA -0.151 4.189 4.340 0.001 0.000 0.203 368 Q C 1.706 177.620 176.000 -0.144 0.000 0.976 368 Q CA 1.475 57.005 55.803 -0.454 0.000 0.858 368 Q CB -0.095 28.447 28.738 -0.326 0.000 0.907 368 Q HN 0.749 nan 8.270 nan 0.000 0.433 369 E N 0.546 120.690 120.200 -0.093 0.000 2.077 369 E HA -0.193 4.157 4.350 0.001 0.000 0.193 369 E C 1.747 178.353 176.600 0.011 0.000 0.989 369 E CA 1.140 57.519 56.400 -0.036 0.000 0.800 369 E CB -0.016 29.660 29.700 -0.041 0.000 0.746 369 E HN 0.501 nan 8.360 nan 0.000 0.452 370 E N 0.228 120.454 120.200 0.043 0.000 2.106 370 E HA -0.110 4.241 4.350 0.001 0.000 0.192 370 E C 2.207 178.977 176.600 0.283 0.000 0.984 370 E CA 0.837 57.317 56.400 0.135 0.000 0.806 370 E CB 0.091 29.941 29.700 0.251 0.000 0.750 370 E HN 0.002 nan 8.360 nan 0.000 0.458 371 V N 1.733 121.819 119.914 0.286 0.000 2.343 371 V HA -0.257 3.863 4.120 0.001 0.000 0.247 371 V C 2.455 178.800 176.094 0.419 0.000 1.051 371 V CA 1.779 64.354 62.300 0.457 0.000 1.036 371 V CB -0.453 31.537 31.823 0.279 0.000 0.654 371 V HN 0.303 nan 8.190 nan 0.000 0.451 372 E N 0.266 120.593 120.200 0.212 0.000 2.049 372 E HA -0.319 4.031 4.350 0.001 0.000 0.198 372 E C 2.193 178.912 176.600 0.198 0.000 1.007 372 E CA 2.417 58.918 56.400 0.168 0.000 0.809 372 E CB -0.351 29.371 29.700 0.037 0.000 0.749 372 E HN 0.803 nan 8.360 nan 0.000 0.450 373 H N -1.246 117.825 119.070 0.003 0.000 2.321 373 H HA -0.131 4.425 4.556 0.001 0.000 0.300 373 H C 1.889 177.222 175.328 0.007 0.000 1.087 373 H CA 2.572 58.533 56.048 -0.145 0.000 1.319 373 H CB -0.524 28.927 29.762 -0.518 0.000 1.379 373 H HN 0.195 nan 8.280 nan 0.000 0.501 374 W N -1.392 120.047 121.300 0.231 0.000 2.584 374 W HA 0.063 4.723 4.660 0.000 0.000 0.264 374 W C 1.034 177.568 176.519 0.025 0.000 1.264 374 W CA 0.006 57.418 57.345 0.112 0.000 1.306 374 W CB 0.218 29.644 29.460 -0.057 0.000 1.110 374 W HN 0.159 nan 8.180 nan 0.000 0.606 375 F N -3.594 116.681 119.950 0.542 0.000 2.711 375 F HA 0.201 4.728 4.527 0.001 0.000 0.296 375 F C 0.604 176.502 175.800 0.164 0.000 1.096 375 F CA -0.869 57.347 58.000 0.361 0.000 1.280 375 F CB -0.876 38.250 39.000 0.210 0.000 1.060 375 F HN -0.384 nan 8.300 nan 0.000 0.608 376 Y N 4.714 125.129 120.300 0.191 0.000 2.650 376 Y HA 0.170 4.721 4.550 0.001 0.000 0.331 376 Y C -2.334 173.537 175.900 -0.047 0.000 1.165 376 Y CA -3.106 55.021 58.100 0.044 0.000 1.473 376 Y CB 0.081 38.550 38.460 0.015 0.000 1.224 376 Y HN -0.165 nan 8.280 nan 0.000 0.533 377 P HA 0.040 nan 4.420 nan 0.000 0.264 377 P C -1.418 175.660 177.300 -0.369 0.000 1.193 377 P CA 0.411 63.236 63.100 -0.459 0.000 0.763 377 P CB 0.424 31.808 31.700 -0.528 0.000 0.810 378 Q N 0.863 120.487 119.800 -0.294 0.000 2.292 378 Q HA 0.418 4.759 4.340 0.001 0.000 0.270 378 Q C 0.009 175.895 176.000 -0.190 0.000 1.024 378 Q CA -0.719 54.947 55.803 -0.228 0.000 0.768 378 Q CB 1.634 30.201 28.738 -0.286 0.000 1.250 378 Q HN 0.463 nan 8.270 nan 0.000 0.447 379 E N 2.440 122.570 120.200 -0.116 0.000 2.502 379 E HA -0.088 4.262 4.350 0.001 0.000 0.261 379 E C 0.389 176.967 176.600 -0.036 0.000 0.974 379 E CA 0.168 56.534 56.400 -0.057 0.000 0.936 379 E CB -0.203 29.475 29.700 -0.037 0.000 0.926 379 E HN 0.763 nan 8.360 nan 0.000 0.459 380 N N 0.396 119.110 118.700 0.024 0.000 2.753 380 N HA -0.211 4.530 4.740 0.001 0.000 0.251 380 N C 0.650 176.221 175.510 0.102 0.000 1.097 380 N CA 1.598 54.692 53.050 0.073 0.000 0.786 380 N CB -1.288 37.221 38.487 0.037 0.000 1.137 380 N HN 0.724 nan 8.380 nan 0.000 0.566 381 I N -1.297 119.260 120.570 -0.022 0.000 3.685 381 I HA 0.284 4.455 4.170 0.001 0.000 0.258 381 I C 0.075 175.968 176.117 -0.373 0.000 1.135 381 I CA -0.083 61.109 61.300 -0.180 0.000 1.436 381 I CB 0.569 38.251 38.000 -0.530 0.000 1.670 381 I HN 0.026 nan 8.210 nan 0.000 0.424 382 I N 0.543 120.815 120.570 -0.495 0.000 2.607 382 I HA 0.411 4.581 4.170 0.001 0.000 0.290 382 I C -1.936 174.013 176.117 -0.280 0.000 1.129 382 I CA -0.190 60.840 61.300 -0.449 0.000 1.042 382 I CB 2.034 39.581 38.000 -0.755 0.000 1.242 382 I HN 0.012 nan 8.210 nan 0.000 0.421 383 D N 5.523 125.755 120.400 -0.280 0.000 2.505 383 D HA 0.534 5.175 4.640 0.001 0.000 0.249 383 D C -1.172 175.007 176.300 -0.201 0.000 1.082 383 D CA -0.195 53.602 54.000 -0.338 0.000 0.839 383 D CB 2.294 42.745 40.800 -0.582 0.000 1.317 383 D HN 0.491 nan 8.370 nan 0.000 0.497 384 T N 1.974 116.447 114.554 -0.134 0.000 2.921 384 T HA 0.472 4.823 4.350 0.001 0.000 0.297 384 T C -0.740 173.902 174.700 -0.097 0.000 1.013 384 T CA -0.485 61.668 62.100 0.088 0.000 0.990 384 T CB 0.854 69.823 68.868 0.169 0.000 1.023 384 T HN 0.116 nan 8.240 nan 0.000 0.447 385 F N 2.059 122.078 119.950 0.116 0.000 2.540 385 F HA 0.642 5.169 4.527 0.001 0.000 0.317 385 F C 0.259 176.150 175.800 0.152 0.000 1.104 385 F CA -1.069 56.992 58.000 0.102 0.000 0.913 385 F CB 1.835 40.900 39.000 0.109 0.000 1.170 385 F HN 0.402 nan 8.300 nan 0.000 0.450 386 V N 0.897 120.953 119.914 0.237 0.000 2.769 386 V HA 0.748 4.869 4.120 0.001 0.000 0.312 386 V C -0.835 175.366 176.094 0.178 0.000 1.058 386 V CA -0.888 61.536 62.300 0.206 0.000 0.952 386 V CB 1.663 33.552 31.823 0.110 0.000 1.019 386 V HN 0.451 nan 8.190 nan 0.000 0.445 387 V N 3.337 123.341 119.914 0.151 0.000 2.348 387 V HA 0.408 4.529 4.120 0.001 0.000 0.270 387 V C 0.220 176.365 176.094 0.084 0.000 1.037 387 V CA -0.108 62.257 62.300 0.107 0.000 0.872 387 V CB 0.775 32.650 31.823 0.086 0.000 1.002 387 V HN 1.060 nan 8.190 nan 0.000 0.464 388 E N 5.150 125.393 120.200 0.072 0.000 2.113 388 E HA 0.292 4.642 4.350 0.001 0.000 0.273 388 E C -0.056 176.571 176.600 0.046 0.000 0.924 388 E CA -0.665 55.768 56.400 0.055 0.000 0.764 388 E CB 0.903 30.633 29.700 0.048 0.000 1.104 388 E HN 0.851 nan 8.360 nan 0.000 0.406 389 N N 3.274 121.998 118.700 0.040 0.000 2.374 389 N HA 0.078 4.818 4.740 0.001 0.000 0.284 389 N C 0.780 176.307 175.510 0.028 0.000 1.280 389 N CA 0.289 53.359 53.050 0.033 0.000 0.963 389 N CB 0.233 38.738 38.487 0.031 0.000 1.141 389 N HN 0.350 nan 8.380 nan 0.000 0.565 390 A N -1.029 121.805 122.820 0.024 0.000 2.125 390 A HA -0.152 4.169 4.320 0.001 0.000 0.219 390 A C 1.516 179.111 177.584 0.019 0.000 1.156 390 A CA 1.434 53.483 52.037 0.020 0.000 0.671 390 A CB -0.964 18.046 19.000 0.017 0.000 0.794 390 A HN 0.744 nan 8.150 nan 0.000 0.459 391 N N -1.125 117.587 118.700 0.020 0.000 2.235 391 N HA 0.240 4.981 4.740 0.001 0.000 0.209 391 N C 0.932 176.453 175.510 0.020 0.000 1.122 391 N CA 0.893 53.954 53.050 0.018 0.000 0.845 391 N CB 0.117 38.614 38.487 0.017 0.000 1.004 391 N HN 0.479 nan 8.380 nan 0.000 0.499 392 G N 0.226 109.039 108.800 0.022 0.000 2.155 392 G HA2 -0.288 3.672 3.960 0.001 0.000 0.257 392 G HA3 -0.288 3.672 3.960 0.001 0.000 0.257 392 G C -0.369 174.546 174.900 0.026 0.000 0.983 392 G CA 0.229 45.343 45.100 0.024 0.000 0.676 392 G HN 0.501 nan 8.290 nan 0.000 0.528 393 E N -0.118 120.099 120.200 0.028 0.000 2.200 393 E HA 0.491 4.842 4.350 0.001 0.000 0.283 393 E C 0.183 176.806 176.600 0.038 0.000 1.015 393 E CA -0.814 55.604 56.400 0.030 0.000 0.819 393 E CB 2.235 31.951 29.700 0.027 0.000 1.081 393 E HN 0.087 nan 8.360 nan 0.000 0.397 394 V N 3.535 123.474 119.914 0.043 0.000 2.455 394 V HA 0.027 4.147 4.120 0.001 0.000 0.273 394 V C 1.140 177.273 176.094 0.064 0.000 1.045 394 V CA 0.493 62.828 62.300 0.058 0.000 0.976 394 V CB 0.827 32.686 31.823 0.059 0.000 0.993 394 V HN 0.966 nan 8.190 nan 0.000 0.475 395 T N -0.451 114.145 114.554 0.069 0.000 2.959 395 T HA 0.281 4.632 4.350 0.001 0.000 0.254 395 T C 0.210 174.945 174.700 0.058 0.000 1.003 395 T CA -0.118 62.016 62.100 0.057 0.000 0.950 395 T CB 0.413 69.307 68.868 0.045 0.000 1.090 395 T HN 0.621 nan 8.240 nan 0.000 0.503 396 D N 0.533 120.985 120.400 0.087 0.000 2.609 396 D HA 0.531 5.171 4.640 0.001 0.000 0.239 396 D C -1.593 174.812 176.300 0.175 0.000 1.229 396 D CA -0.567 53.467 54.000 0.056 0.000 0.808 396 D CB 2.562 43.384 40.800 0.037 0.000 1.448 396 D HN 0.359 nan 8.370 nan 0.000 0.433 397 F N -0.651 119.299 119.950 0.001 0.000 2.654 397 F HA 0.668 5.195 4.527 0.001 0.000 0.308 397 F C -2.264 173.585 175.800 0.081 0.000 1.108 397 F CA -1.214 56.812 58.000 0.044 0.000 0.957 397 F CB 0.900 39.904 39.000 0.007 0.000 1.309 397 F HN 0.218 nan 8.300 nan 0.000 0.446 398 L N 1.329 122.768 121.223 0.360 0.000 2.370 398 L HA 1.007 5.348 4.340 0.001 0.000 0.266 398 L C -0.701 176.503 176.870 0.557 0.000 1.002 398 L CA -0.836 54.204 54.840 0.333 0.000 0.818 398 L CB 1.952 44.163 42.059 0.252 0.000 1.325 398 L HN 0.954 nan 8.230 nan 0.000 0.418 399 S N 0.970 117.028 115.700 0.597 0.000 2.541 399 S HA 0.923 5.394 4.470 0.001 0.000 0.271 399 S C -0.986 173.994 174.600 0.634 0.000 1.133 399 S CA -0.668 57.895 58.200 0.604 0.000 0.876 399 S CB 1.410 65.170 63.200 0.933 0.000 1.105 399 S HN 1.138 nan 8.310 nan 0.000 0.470 400 F N -0.841 119.370 119.950 0.436 0.000 2.641 400 F HA 0.799 5.327 4.527 0.001 0.000 0.308 400 F C -1.157 174.727 175.800 0.139 0.000 1.105 400 F CA -1.520 56.603 58.000 0.205 0.000 0.964 400 F CB 0.444 39.451 39.000 0.011 0.000 1.294 400 F HN 0.784 nan 8.300 nan 0.000 0.442 401 Y N -0.985 119.463 120.300 0.246 0.000 2.534 401 Y HA 0.850 5.401 4.550 0.001 0.000 0.329 401 Y C -0.622 175.471 175.900 0.323 0.000 1.154 401 Y CA -1.511 56.688 58.100 0.165 0.000 1.192 401 Y CB 1.243 39.776 38.460 0.122 0.000 1.275 401 Y HN 0.658 nan 8.280 nan 0.000 0.491 402 T N 4.343 119.250 114.554 0.587 0.000 2.743 402 T HA 0.477 4.827 4.350 0.001 0.000 0.292 402 T C -1.461 173.468 174.700 0.381 0.000 0.972 402 T CA -0.317 62.109 62.100 0.542 0.000 0.967 402 T CB 0.497 69.678 68.868 0.522 0.000 0.926 402 T HN 0.609 nan 8.240 nan 0.000 0.459 403 L N 7.492 128.870 121.223 0.258 0.000 2.518 403 L HA 0.489 4.829 4.340 0.001 0.000 0.262 403 L C -2.693 174.221 176.870 0.073 0.000 0.982 403 L CA -2.039 52.747 54.840 -0.090 0.000 0.873 403 L CB 1.544 43.314 42.059 -0.481 0.000 1.198 403 L HN 0.288 nan 8.230 nan 0.000 0.427 404 P HA 0.374 nan 4.420 nan 0.000 0.276 404 P C -0.949 176.426 177.300 0.126 0.000 1.252 404 P CA -0.289 62.864 63.100 0.090 0.000 0.802 404 P CB 1.257 32.996 31.700 0.066 0.000 1.035 405 S N -0.266 115.516 115.700 0.136 0.000 2.502 405 S HA 0.371 4.841 4.470 0.001 0.000 0.304 405 S C -0.326 174.388 174.600 0.190 0.000 1.097 405 S CA -0.402 57.909 58.200 0.184 0.000 1.045 405 S CB 0.817 64.119 63.200 0.170 0.000 1.019 405 S HN 0.341 nan 8.310 nan 0.000 0.481 406 T N 3.808 118.473 114.554 0.185 0.000 2.916 406 T HA 0.161 4.511 4.350 0.001 0.000 0.303 406 T C 0.411 175.249 174.700 0.230 0.000 1.025 406 T CA -0.114 62.089 62.100 0.173 0.000 1.142 406 T CB -0.061 68.878 68.868 0.118 0.000 0.947 406 T HN 0.341 nan 8.240 nan 0.000 0.544 407 I N 4.858 125.568 120.570 0.233 0.000 2.329 407 I HA 0.113 4.284 4.170 0.001 0.000 0.295 407 I C 1.380 177.535 176.117 0.062 0.000 1.109 407 I CA 0.060 61.484 61.300 0.207 0.000 1.297 407 I CB -0.022 38.136 38.000 0.262 0.000 1.433 407 I HN 0.793 nan 8.210 nan 0.000 0.509 408 M N 4.168 123.730 119.600 -0.063 0.000 2.159 408 M HA -0.182 4.298 4.480 0.001 0.000 0.263 408 M C 1.424 177.647 176.300 -0.130 0.000 1.063 408 M CA 1.992 57.237 55.300 -0.092 0.000 1.110 408 M CB -0.339 32.176 32.600 -0.142 0.000 1.374 408 M HN 0.576 nan 8.290 nan 0.000 0.411 409 N N -1.080 117.500 118.700 -0.201 0.000 2.457 409 N HA -0.063 4.678 4.740 0.001 0.000 0.180 409 N C -0.103 175.047 175.510 -0.599 0.000 1.050 409 N CA 0.549 53.382 53.050 -0.361 0.000 0.906 409 N CB 0.190 38.446 38.487 -0.386 0.000 0.968 409 N HN 0.324 nan 8.380 nan 0.000 0.445 410 H N -1.010 118.043 119.070 -0.028 0.000 2.448 410 H HA 0.175 4.732 4.556 0.001 0.000 0.237 410 H C -2.011 173.357 175.328 0.066 0.000 1.391 410 H CA -1.484 54.572 56.048 0.013 0.000 1.477 410 H CB 1.427 31.182 29.762 -0.013 0.000 1.520 410 H HN 0.098 nan 8.280 nan 0.000 0.502 411 P HA -0.120 nan 4.420 nan 0.000 0.218 411 P C 1.647 179.017 177.300 0.117 0.000 1.148 411 P CA 1.930 65.085 63.100 0.091 0.000 0.822 411 P CB 0.278 32.007 31.700 0.049 0.000 0.784 412 T N -2.731 111.902 114.554 0.131 0.000 3.081 412 T HA -0.065 4.285 4.350 0.001 0.000 0.255 412 T C 0.883 175.656 174.700 0.122 0.000 1.113 412 T CA 0.167 62.333 62.100 0.109 0.000 1.082 412 T CB -0.859 nan 68.868 nan 0.000 0.939 412 T HN 0.106 nan 8.240 nan 0.000 0.506 413 H N 2.038 121.155 119.070 0.079 0.000 2.690 413 H HA 0.186 4.742 4.556 0.001 0.000 0.365 413 H C -0.212 175.148 175.328 0.054 0.000 1.142 413 H CA -0.217 55.866 56.048 0.058 0.000 1.417 413 H CB 0.770 30.570 29.762 0.064 0.000 1.446 413 H HN -0.040 nan 8.280 nan 0.000 0.599 414 K N 2.446 122.513 120.400 -0.555 0.000 2.511 414 K HA -0.052 4.268 4.320 0.001 0.000 0.280 414 K C 0.451 177.039 176.600 -0.020 0.000 1.008 414 K CA 0.114 56.230 56.287 -0.285 0.000 1.050 414 K CB 0.200 32.480 32.500 -0.368 0.000 0.889 414 K HN 0.668 nan 8.250 nan 0.000 0.484 415 S N 2.494 118.214 115.700 0.034 0.000 2.573 415 S HA 0.066 4.537 4.470 0.001 0.000 0.277 415 S C 0.482 175.122 174.600 0.067 0.000 1.346 415 S CA -0.848 57.409 58.200 0.095 0.000 1.034 415 S CB 0.581 63.830 63.200 0.082 0.000 0.879 415 S HN 0.547 nan 8.310 nan 0.000 0.528 416 L N 1.990 123.257 121.223 0.075 0.000 2.433 416 L HA 0.249 4.590 4.340 0.001 0.000 0.275 416 L C -0.212 176.632 176.870 -0.043 0.000 1.128 416 L CA -0.231 54.587 54.840 -0.036 0.000 0.875 416 L CB 0.170 42.129 42.059 -0.167 0.000 1.171 416 L HN 0.560 nan 8.230 nan 0.000 0.463 417 K N 5.737 126.106 120.400 -0.052 0.000 2.284 417 K HA 0.482 4.802 4.320 0.001 0.000 0.287 417 K C -0.437 176.237 176.600 0.123 0.000 1.081 417 K CA -0.100 56.194 56.287 0.012 0.000 0.910 417 K CB 1.318 33.755 32.500 -0.104 0.000 1.088 417 K HN 0.619 nan 8.250 nan 0.000 0.478 418 A N 1.940 124.870 122.820 0.184 0.000 2.350 418 A HA 0.787 5.108 4.320 0.001 0.000 0.324 418 A C -0.670 176.899 177.584 -0.024 0.000 1.118 418 A CA -0.717 51.320 52.037 -0.001 0.000 0.783 418 A CB 1.284 20.172 19.000 -0.186 0.000 1.236 418 A HN 0.639 nan 8.150 nan 0.000 0.457 419 A N 1.158 123.602 122.820 -0.626 0.000 2.324 419 A HA 0.745 5.065 4.320 0.001 0.000 0.330 419 A C -1.342 175.590 177.584 -1.086 0.000 1.165 419 A CA -0.335 51.103 52.037 -0.998 0.000 0.813 419 A CB 0.473 18.467 19.000 -1.677 0.000 1.197 419 A HN 0.763 nan 8.150 nan 0.000 0.484 420 Y N 0.983 120.773 120.300 -0.850 0.000 2.350 420 Y HA 0.410 4.960 4.550 0.001 0.000 0.338 420 Y C 0.920 176.449 175.900 -0.619 0.000 0.961 420 Y CA -0.208 57.390 58.100 -0.837 0.000 1.100 420 Y CB 2.177 39.956 38.460 -1.134 0.000 1.179 420 Y HN 0.684 nan 8.280 nan 0.000 0.454 421 S N 3.509 119.020 115.700 -0.315 0.000 2.546 421 S HA 0.030 4.500 4.470 0.001 0.000 0.290 421 S C 0.076 174.877 174.600 0.334 0.000 1.290 421 S CA 0.055 58.332 58.200 0.128 0.000 1.069 421 S CB 0.077 63.443 63.200 0.276 0.000 0.846 421 S HN 0.599 nan 8.310 nan 0.000 0.495 422 F N 4.638 124.743 119.950 0.258 0.000 2.243 422 F HA 0.527 5.055 4.527 0.001 0.000 0.205 422 F C -0.714 175.113 175.800 0.044 0.000 1.141 422 F CA -0.744 57.413 58.000 0.260 0.000 1.193 422 F CB -0.185 39.127 39.000 0.521 0.000 1.576 422 F HN 0.612 nan 8.300 nan 0.000 0.484 423 Y N 1.715 122.209 120.300 0.324 0.000 2.364 423 Y HA 0.392 4.943 4.550 0.001 0.000 0.340 423 Y C -0.629 175.354 175.900 0.140 0.000 0.975 423 Y CA -0.987 57.228 58.100 0.192 0.000 1.089 423 Y CB 0.966 39.570 38.460 0.241 0.000 1.192 423 Y HN 0.134 nan 8.280 nan 0.000 0.454 424 N N 2.859 121.580 118.700 0.036 0.000 2.448 424 N HA 0.433 5.173 4.740 0.001 0.000 0.279 424 N C -1.589 173.565 175.510 -0.594 0.000 1.025 424 N CA -0.410 52.508 53.050 -0.220 0.000 0.898 424 N CB 2.596 41.068 38.487 -0.025 0.000 1.303 424 N HN 0.258 nan 8.380 nan 0.000 0.495 425 V N 2.540 121.854 119.914 -1.000 0.000 2.448 425 V HA 0.350 4.470 4.120 0.001 0.000 0.295 425 V C -0.505 175.237 176.094 -0.586 0.000 1.025 425 V CA -0.751 60.862 62.300 -1.145 0.000 0.859 425 V CB 1.179 32.313 31.823 -1.148 0.000 0.988 425 V HN 0.772 nan 8.190 nan 0.000 0.431 426 H N 0.905 119.702 119.070 -0.456 0.000 2.529 426 H HA 0.710 5.266 4.556 0.001 0.000 0.348 426 H C 0.318 175.620 175.328 -0.045 0.000 1.079 426 H CA -0.069 55.877 56.048 -0.170 0.000 1.198 426 H CB 2.009 31.717 29.762 -0.091 0.000 1.521 426 H HN 0.526 nan 8.280 nan 0.000 0.514 427 T N -0.498 114.047 114.554 -0.014 0.000 2.966 427 T HA 0.086 4.436 4.350 0.001 0.000 0.254 427 T C 0.890 175.626 174.700 0.060 0.000 0.961 427 T CA -0.097 62.002 62.100 -0.001 0.000 0.915 427 T CB 0.231 69.093 68.868 -0.010 0.000 1.186 427 T HN 0.525 nan 8.240 nan 0.000 0.505 428 Q N 0.572 120.415 119.800 0.072 0.000 2.101 428 Q HA 0.278 4.618 4.340 0.001 0.000 0.236 428 Q C -0.291 175.743 176.000 0.057 0.000 0.772 428 Q CA 0.371 56.210 55.803 0.060 0.000 0.944 428 Q CB 1.605 30.367 28.738 0.041 0.000 1.171 428 Q HN 0.421 nan 8.270 nan 0.000 0.463 429 T N 3.492 118.085 114.554 0.065 0.000 2.794 429 T HA 0.444 4.794 4.350 0.001 0.000 0.280 429 T C -2.626 172.085 174.700 0.017 0.000 0.987 429 T CA -1.391 60.729 62.100 0.033 0.000 0.993 429 T CB 1.816 70.697 68.868 0.021 0.000 0.939 429 T HN -0.132 nan 8.240 nan 0.000 0.449 430 P HA 0.057 nan 4.420 nan 0.000 0.265 430 P C 0.899 178.084 177.300 -0.192 0.000 1.193 430 P CA -0.454 62.585 63.100 -0.102 0.000 0.765 430 P CB 0.475 32.132 31.700 -0.071 0.000 0.823 431 L N 4.725 125.706 121.223 -0.403 0.000 2.043 431 L HA -0.189 4.151 4.340 0.001 0.000 0.212 431 L C 1.873 178.596 176.870 -0.247 0.000 1.075 431 L CA 1.853 56.465 54.840 -0.379 0.000 0.752 431 L CB -1.467 40.319 42.059 -0.455 0.000 0.891 431 L HN 0.311 nan 8.230 nan 0.000 0.432 432 L N -0.398 120.728 121.223 -0.161 0.000 2.042 432 L HA -0.248 4.093 4.340 0.001 0.000 0.210 432 L C 2.052 178.832 176.870 -0.149 0.000 1.076 432 L CA 2.077 56.847 54.840 -0.116 0.000 0.749 432 L CB -0.929 41.103 42.059 -0.045 0.000 0.893 432 L HN 0.345 nan 8.230 nan 0.000 0.432 433 D N -0.942 119.383 120.400 -0.124 0.000 2.117 433 D HA -0.171 4.469 4.640 0.001 0.000 0.198 433 D C 2.160 178.383 176.300 -0.129 0.000 0.982 433 D CA 1.255 55.192 54.000 -0.106 0.000 0.828 433 D CB -0.308 40.449 40.800 -0.071 0.000 0.967 433 D HN 0.278 nan 8.370 nan 0.000 0.464 434 L N 0.403 121.541 121.223 -0.142 0.000 2.012 434 L HA -0.142 4.198 4.340 0.001 0.000 0.210 434 L C 2.027 178.776 176.870 -0.202 0.000 1.073 434 L CA 1.474 56.234 54.840 -0.133 0.000 0.748 434 L CB -0.339 41.652 42.059 -0.114 0.000 0.891 434 L HN -0.045 nan 8.230 nan 0.000 0.431 435 M N -1.602 117.796 119.600 -0.337 0.000 2.254 435 M HA -0.082 4.398 4.480 0.001 0.000 0.265 435 M C 2.389 178.460 176.300 -0.381 0.000 1.066 435 M CA 1.135 56.142 55.300 -0.487 0.000 1.123 435 M CB -1.418 30.572 32.600 -1.017 0.000 1.388 435 M HN 0.210 nan 8.290 nan 0.000 0.425 436 S N 1.012 116.553 115.700 -0.266 0.000 2.359 436 S HA -0.156 4.315 4.470 0.001 0.000 0.224 436 S C 1.486 175.959 174.600 -0.212 0.000 1.035 436 S CA 1.446 59.526 58.200 -0.200 0.000 1.018 436 S CB -0.263 62.859 63.200 -0.130 0.000 0.876 436 S HN 0.422 nan 8.310 nan 0.000 0.448 437 D N 1.399 121.687 120.400 -0.187 0.000 2.144 437 D HA 0.063 4.704 4.640 0.001 0.000 0.200 437 D C 2.104 178.274 176.300 -0.216 0.000 0.978 437 D CA 1.034 54.931 54.000 -0.171 0.000 0.833 437 D CB -0.466 40.259 40.800 -0.124 0.000 0.961 437 D HN 0.358 nan 8.370 nan 0.000 0.470 438 A N 0.659 123.336 122.820 -0.238 0.000 1.908 438 A HA -0.154 4.166 4.320 0.001 0.000 0.218 438 A C 2.345 179.607 177.584 -0.537 0.000 1.181 438 A CA 1.024 52.908 52.037 -0.255 0.000 0.627 438 A CB -0.794 18.076 19.000 -0.218 0.000 0.818 438 A HN 0.227 nan 8.150 nan 0.000 0.445 439 L N -0.603 120.237 121.223 -0.638 0.000 2.046 439 L HA -0.168 4.173 4.340 0.001 0.000 0.208 439 L C 2.536 179.204 176.870 -0.338 0.000 1.077 439 L CA 1.171 55.646 54.840 -0.609 0.000 0.747 439 L CB -0.711 41.057 42.059 -0.486 0.000 0.896 439 L HN 0.248 nan 8.230 nan 0.000 0.432 440 V N 0.173 119.938 119.914 -0.247 0.000 2.295 440 V HA -0.294 3.826 4.120 0.001 0.000 0.246 440 V C 2.434 178.453 176.094 -0.126 0.000 1.049 440 V CA 1.708 63.915 62.300 -0.155 0.000 1.024 440 V CB -0.423 31.323 31.823 -0.128 0.000 0.648 440 V HN 0.334 nan 8.190 nan 0.000 0.447 441 L N -0.008 121.120 121.223 -0.159 0.000 2.017 441 L HA -0.173 4.167 4.340 0.001 0.000 0.208 441 L C 2.753 179.650 176.870 0.045 0.000 1.073 441 L CA 1.648 56.434 54.840 -0.091 0.000 0.745 441 L CB -0.813 41.123 42.059 -0.205 0.000 0.894 441 L HN 0.365 nan 8.230 nan 0.000 0.432 442 A N 0.190 122.940 122.820 -0.117 0.000 1.877 442 A HA -0.276 4.044 4.320 0.001 0.000 0.216 442 A C 2.294 179.986 177.584 0.180 0.000 1.186 442 A CA 2.137 54.144 52.037 -0.050 0.000 0.620 442 A CB -0.455 18.281 19.000 -0.439 0.000 0.822 442 A HN 0.265 nan 8.150 nan 0.000 0.443 443 K N -0.295 120.115 120.400 0.017 0.000 2.032 443 K HA -0.090 4.230 4.320 0.001 0.000 0.209 443 K C 1.946 178.570 176.600 0.040 0.000 1.048 443 K CA 2.136 58.435 56.287 0.020 0.000 0.927 443 K CB -0.469 32.008 32.500 -0.040 0.000 0.712 443 K HN 0.472 nan 8.250 nan 0.000 0.441 444 M N 0.197 119.819 119.600 0.037 0.000 2.144 444 M HA -0.189 4.291 4.480 0.001 0.000 0.260 444 M C 1.672 178.014 176.300 0.070 0.000 1.067 444 M CA 1.796 57.123 55.300 0.044 0.000 1.095 444 M CB -0.127 32.499 32.600 0.042 0.000 1.365 444 M HN 0.030 nan 8.290 nan 0.000 0.406 445 K N -0.370 120.115 120.400 0.142 0.000 2.487 445 K HA 0.113 4.433 4.320 0.001 0.000 0.192 445 K C 0.876 177.433 176.600 -0.070 0.000 1.027 445 K CA 0.519 56.879 56.287 0.121 0.000 1.054 445 K CB 0.090 32.794 32.500 0.341 0.000 0.824 445 K HN 0.561 nan 8.250 nan 0.000 0.510 446 G N 0.964 109.738 108.800 -0.045 0.000 2.132 446 G HA2 -0.253 3.708 3.960 0.001 0.000 0.234 446 G HA3 -0.253 3.708 3.960 0.001 0.000 0.234 446 G C -0.093 174.693 174.900 -0.191 0.000 0.989 446 G CA -0.517 44.506 45.100 -0.127 0.000 0.676 446 G HN 0.155 nan 8.290 nan 0.000 0.522 447 F N 0.949 120.875 119.950 -0.041 0.000 2.459 447 F HA 0.378 4.906 4.527 0.001 0.000 0.346 447 F C 1.502 177.232 175.800 -0.117 0.000 1.128 447 F CA 0.158 58.111 58.000 -0.078 0.000 1.268 447 F CB 0.674 39.618 39.000 -0.093 0.000 1.161 447 F HN -0.035 nan 8.300 nan 0.000 0.583 448 D N 0.536 120.958 120.400 0.036 0.000 2.277 448 D HA 0.060 4.700 4.640 0.001 0.000 0.209 448 D C -0.069 176.128 176.300 -0.171 0.000 0.970 448 D CA 0.911 54.856 54.000 -0.092 0.000 0.874 448 D CB 0.800 41.510 40.800 -0.150 0.000 0.982 448 D HN 0.181 nan 8.370 nan 0.000 0.504 449 V N 0.047 119.850 119.914 -0.186 0.000 3.012 449 V HA 0.445 4.565 4.120 0.001 0.000 0.307 449 V C -2.014 173.943 176.094 -0.229 0.000 1.166 449 V CA -0.978 61.158 62.300 -0.273 0.000 0.974 449 V CB 2.840 34.354 31.823 -0.515 0.000 1.040 449 V HN -0.078 nan 8.190 nan 0.000 0.428 450 F N 5.698 125.427 119.950 -0.368 0.000 2.449 450 F HA 0.653 5.180 4.527 0.001 0.000 0.342 450 F C -0.067 175.621 175.800 -0.186 0.000 1.127 450 F CA -0.386 57.389 58.000 -0.376 0.000 0.975 450 F CB 1.471 40.243 39.000 -0.380 0.000 1.146 450 F HN 0.530 nan 8.300 nan 0.000 0.444 451 N N 4.343 122.753 118.700 -0.482 0.000 2.362 451 N HA 0.763 5.503 4.740 0.001 0.000 0.298 451 N C -1.265 174.288 175.510 0.072 0.000 1.048 451 N CA -0.484 52.498 53.050 -0.113 0.000 0.858 451 N CB 2.030 40.237 38.487 -0.466 0.000 1.218 451 N HN 0.701 nan 8.380 nan 0.000 0.488 452 A N 1.547 124.610 122.820 0.406 0.000 2.539 452 A HA 0.683 5.004 4.320 0.001 0.000 0.296 452 A C -0.717 177.004 177.584 0.229 0.000 1.073 452 A CA -0.589 51.617 52.037 0.281 0.000 0.700 452 A CB 1.027 20.162 19.000 0.226 0.000 1.296 452 A HN 0.530 nan 8.150 nan 0.000 0.405 453 L N 0.456 121.728 121.223 0.082 0.000 2.454 453 L HA 0.340 4.681 4.340 0.001 0.000 0.256 453 L C 0.779 177.578 176.870 -0.117 0.000 1.136 453 L CA -0.634 54.193 54.840 -0.021 0.000 0.804 453 L CB 0.813 42.808 42.059 -0.108 0.000 1.181 453 L HN 0.905 nan 8.230 nan 0.000 0.469 454 D N 0.148 120.488 120.400 -0.100 0.000 2.336 454 D HA 0.108 4.748 4.640 0.001 0.000 0.228 454 D C 0.121 176.277 176.300 -0.240 0.000 1.120 454 D CA -0.253 53.601 54.000 -0.243 0.000 0.839 454 D CB -0.354 40.391 40.800 -0.091 0.000 0.932 454 D HN 0.161 nan 8.370 nan 0.000 0.509 455 L N -2.904 118.181 121.223 -0.230 0.000 2.543 455 L HA 0.454 4.794 4.340 0.001 0.000 0.231 455 L C 1.391 178.080 176.870 -0.302 0.000 1.194 455 L CA -1.277 53.397 54.840 -0.277 0.000 0.823 455 L CB -0.572 41.289 42.059 -0.330 0.000 1.374 455 L HN -0.077 nan 8.230 nan 0.000 0.507 456 M N -1.676 117.663 119.600 -0.436 0.000 7.319 456 M HA -0.332 4.149 4.480 0.001 0.000 0.308 456 M C 0.849 177.101 176.300 -0.079 0.000 0.480 456 M CA 2.180 57.168 55.300 -0.520 0.000 1.311 456 M CB -1.017 31.243 32.600 -0.567 0.000 0.421 456 M HN 0.841 nan 8.290 nan 0.000 0.914 457 E N 0.398 120.658 120.200 0.099 0.000 2.419 457 E HA 0.126 4.477 4.350 0.001 0.000 0.190 457 E C 0.829 177.357 176.600 -0.121 0.000 1.040 457 E CA -0.032 56.421 56.400 0.087 0.000 0.900 457 E CB -0.344 29.516 29.700 0.267 0.000 1.054 457 E HN 0.443 nan 8.360 nan 0.000 0.462 458 N N 1.388 119.909 118.700 -0.299 0.000 2.205 458 N HA -0.162 4.579 4.740 0.001 0.000 0.186 458 N C 1.391 176.203 175.510 -1.163 0.000 1.015 458 N CA 0.806 53.335 53.050 -0.869 0.000 0.862 458 N CB 0.052 38.139 38.487 -0.666 0.000 0.986 458 N HN 0.091 nan 8.380 nan 0.000 0.429 459 K N 0.267 120.256 120.400 -0.685 0.000 2.281 459 K HA -0.106 4.215 4.320 0.001 0.000 0.203 459 K C 2.110 178.417 176.600 -0.489 0.000 1.046 459 K CA 1.444 57.367 56.287 -0.608 0.000 0.938 459 K CB -0.176 32.104 32.500 -0.367 0.000 0.737 459 K HN 0.385 nan 8.250 nan 0.000 0.458 460 T N -1.122 113.201 114.554 -0.385 0.000 3.035 460 T HA -0.100 4.250 4.350 0.001 0.000 0.268 460 T C 1.401 176.018 174.700 -0.139 0.000 1.109 460 T CA 0.691 62.672 62.100 -0.199 0.000 1.119 460 T CB -0.237 68.588 68.868 -0.071 0.000 0.900 460 T HN 0.340 nan 8.240 nan 0.000 0.503 461 F N -1.154 118.660 119.950 -0.227 0.000 2.834 461 F HA 0.540 5.067 4.527 0.001 0.000 0.332 461 F C 1.358 177.003 175.800 -0.259 0.000 1.056 461 F CA -1.054 56.822 58.000 -0.206 0.000 1.178 461 F CB -0.312 38.580 39.000 -0.179 0.000 1.037 461 F HN -0.011 nan 8.300 nan 0.000 0.580 462 L N 1.078 121.858 121.223 -0.739 0.000 1.970 462 L HA -0.175 4.165 4.340 0.001 0.000 0.212 462 L C 2.434 179.212 176.870 -0.155 0.000 1.071 462 L CA 2.250 56.648 54.840 -0.736 0.000 0.751 462 L CB -0.694 40.509 42.059 -1.426 0.000 0.889 462 L HN 0.215 nan 8.230 nan 0.000 0.432 463 E N -0.139 119.931 120.200 -0.215 0.000 2.072 463 E HA -0.198 4.152 4.350 0.001 0.000 0.191 463 E C 2.217 178.874 176.600 0.095 0.000 0.985 463 E CA 0.878 57.295 56.400 0.028 0.000 0.801 463 E CB 0.023 29.725 29.700 0.004 0.000 0.750 463 E HN 0.387 nan 8.360 nan 0.000 0.452 464 K N 0.488 120.921 120.400 0.055 0.000 2.152 464 K HA -0.091 4.229 4.320 0.001 0.000 0.206 464 K C 1.660 178.334 176.600 0.123 0.000 1.048 464 K CA 0.840 57.171 56.287 0.074 0.000 0.933 464 K CB 0.017 32.548 32.500 0.052 0.000 0.721 464 K HN 0.145 nan 8.250 nan 0.000 0.447 465 L N 0.540 121.895 121.223 0.219 0.000 2.685 465 L HA 0.110 4.450 4.340 0.001 0.000 0.233 465 L C -0.156 176.875 176.870 0.269 0.000 1.173 465 L CA 0.071 55.062 54.840 0.252 0.000 0.961 465 L CB -0.076 42.193 42.059 0.350 0.000 1.217 465 L HN 0.148 nan 8.230 nan 0.000 0.478 466 K N -1.120 119.443 120.400 0.273 0.000 3.291 466 K HA -0.194 4.127 4.320 0.001 0.000 0.290 466 K C -0.116 176.679 176.600 0.325 0.000 1.235 466 K CA 0.382 56.833 56.287 0.274 0.000 0.848 466 K CB -2.035 30.609 32.500 0.240 0.000 1.295 466 K HN 0.106 nan 8.250 nan 0.000 0.497 467 F N 1.080 121.165 119.950 0.225 0.000 2.506 467 F HA 0.255 4.783 4.527 0.001 0.000 0.351 467 F C 1.661 177.657 175.800 0.326 0.000 1.136 467 F CA 0.606 58.768 58.000 0.271 0.000 1.298 467 F CB 0.784 39.968 39.000 0.307 0.000 1.145 467 F HN 0.090 nan 8.300 nan 0.000 0.593 468 G N 3.092 112.008 108.800 0.193 0.000 2.452 468 G HA2 0.512 4.473 3.960 0.001 0.000 0.324 468 G HA3 0.512 4.473 3.960 0.001 0.000 0.324 468 G C -1.105 173.391 174.900 -0.674 0.000 1.214 468 G CA -0.832 44.179 45.100 -0.147 0.000 0.947 468 G HN 0.705 nan 8.290 nan 0.000 0.478 469 I N 1.609 121.603 120.570 -0.960 0.000 2.710 469 I HA 0.332 4.502 4.170 0.001 0.000 0.286 469 I C 1.197 176.970 176.117 -0.573 0.000 1.181 469 I CA 0.184 60.666 61.300 -1.364 0.000 1.430 469 I CB 0.634 37.844 38.000 -1.317 0.000 1.367 469 I HN 0.500 nan 8.210 nan 0.000 0.577 470 G N 5.656 114.238 108.800 -0.364 0.000 2.535 470 G HA2 0.259 4.220 3.960 0.001 0.000 0.303 470 G HA3 0.259 4.220 3.960 0.001 0.000 0.303 470 G C -0.919 173.955 174.900 -0.044 0.000 1.237 470 G CA -0.617 44.486 45.100 0.004 0.000 0.986 470 G HN 0.632 nan 8.290 nan 0.000 0.494 471 D N -0.472 119.927 120.400 -0.001 0.000 2.294 471 D HA 0.490 5.130 4.640 0.001 0.000 0.250 471 D C 0.862 177.189 176.300 0.045 0.000 1.058 471 D CA 1.055 55.052 54.000 -0.005 0.000 0.950 471 D CB 1.363 42.150 40.800 -0.021 0.000 1.158 471 D HN 0.896 nan 8.370 nan 0.000 0.453 472 G N 1.181 110.009 108.800 0.046 0.000 2.825 472 G HA2 -0.220 3.741 3.960 0.001 0.000 0.684 472 G HA3 -0.220 3.741 3.960 0.001 0.000 0.684 472 G C -0.639 174.348 174.900 0.145 0.000 1.528 472 G CA -0.631 44.520 45.100 0.085 0.000 0.963 472 G HN 0.598 nan 8.290 nan 0.000 0.577 473 N N -1.205 117.578 118.700 0.138 0.000 2.483 473 N HA 0.703 5.443 4.740 0.001 0.000 0.285 473 N C -0.569 175.047 175.510 0.176 0.000 1.210 473 N CA -0.794 52.338 53.050 0.136 0.000 0.931 473 N CB 1.706 40.241 38.487 0.079 0.000 1.220 473 N HN 0.622 nan 8.380 nan 0.000 0.542 474 L N 1.517 122.802 121.223 0.104 0.000 2.316 474 L HA 0.341 4.681 4.340 0.001 0.000 0.280 474 L C -1.167 175.719 176.870 0.027 0.000 1.006 474 L CA -0.471 54.411 54.840 0.070 0.000 0.836 474 L CB 1.005 43.044 42.059 -0.033 0.000 1.221 474 L HN 0.407 nan 8.230 nan 0.000 0.418 475 Q N 4.199 123.976 119.800 -0.038 0.000 2.243 475 Q HA 0.287 4.627 4.340 0.001 0.000 0.252 475 Q C -1.356 174.390 176.000 -0.422 0.000 0.909 475 Q CA -0.137 55.536 55.803 -0.216 0.000 0.922 475 Q CB 1.600 30.165 28.738 -0.288 0.000 1.215 475 Q HN 0.544 nan 8.270 nan 0.000 0.427 476 Y N 1.442 121.404 120.300 -0.563 0.000 2.342 476 Y HA 0.362 4.912 4.550 0.001 0.000 0.334 476 Y C -0.662 174.782 175.900 -0.761 0.000 1.067 476 Y CA -0.481 57.331 58.100 -0.481 0.000 1.128 476 Y CB 1.194 39.490 38.460 -0.273 0.000 1.200 476 Y HN 0.459 nan 8.280 nan 0.000 0.464 477 Y N 2.528 122.617 120.300 -0.353 0.000 2.545 477 Y HA 0.620 5.170 4.550 0.001 0.000 0.348 477 Y C -0.846 174.775 175.900 -0.465 0.000 1.002 477 Y CA -1.200 56.548 58.100 -0.587 0.000 1.039 477 Y CB 1.567 39.225 38.460 -1.336 0.000 1.271 477 Y HN 0.310 nan 8.280 nan 0.000 0.467 478 L N 2.181 123.403 121.223 -0.002 0.000 2.346 478 L HA 0.455 4.795 4.340 0.001 0.000 0.274 478 L C -1.316 175.785 176.870 0.385 0.000 1.007 478 L CA -1.082 53.876 54.840 0.197 0.000 0.818 478 L CB 1.875 44.091 42.059 0.262 0.000 1.284 478 L HN 0.614 nan 8.230 nan 0.000 0.424 479 Y N 3.003 123.553 120.300 0.417 0.000 2.328 479 Y HA 0.217 4.767 4.550 0.000 0.000 0.337 479 Y C 0.753 176.868 175.900 0.357 0.000 1.008 479 Y CA -0.278 58.081 58.100 0.431 0.000 1.129 479 Y CB 0.867 39.586 38.460 0.431 0.000 1.185 479 Y HN 0.772 nan 8.280 nan 0.000 0.476 480 N N 4.157 122.845 118.700 -0.019 0.000 2.754 480 N HA -0.245 4.496 4.740 0.001 0.000 0.248 480 N C -1.848 173.857 175.510 0.324 0.000 1.093 480 N CA 1.189 54.294 53.050 0.090 0.000 0.699 480 N CB -1.083 37.532 38.487 0.213 0.000 1.016 480 N HN 0.757 nan 8.380 nan 0.000 0.552 481 W N 1.197 122.545 121.300 0.081 0.000 2.835 481 W HA 0.319 4.979 4.660 -0.000 0.000 0.326 481 W C -0.854 175.699 176.519 0.057 0.000 1.024 481 W CA -0.716 56.684 57.345 0.091 0.000 1.267 481 W CB 0.661 30.203 29.460 0.138 0.000 1.267 481 W HN 0.050 nan 8.180 nan 0.000 0.412 482 K N 5.502 125.747 120.400 -0.258 0.000 2.227 482 K HA 0.561 4.881 4.320 0.001 0.000 0.280 482 K C -0.337 176.100 176.600 -0.272 0.000 1.041 482 K CA 0.200 56.371 56.287 -0.192 0.000 0.905 482 K CB 0.634 33.008 32.500 -0.209 0.000 1.068 482 K HN 0.502 nan 8.250 nan 0.000 0.470 483 C N 1.660 120.896 119.300 -0.107 0.000 3.311 483 C HA 0.595 5.055 4.460 0.001 0.000 0.325 483 C C -2.991 171.918 174.990 -0.135 0.000 1.352 483 C CA -2.267 56.649 59.018 -0.170 0.000 1.308 483 C CB 0.978 28.873 27.740 0.259 0.000 1.619 483 C HN 0.582 nan 8.230 nan 0.000 0.469 484 P HA 0.234 nan 4.420 nan 0.000 0.268 484 P C 0.191 177.536 177.300 0.075 0.000 1.205 484 P CA 0.513 63.527 63.100 -0.143 0.000 0.771 484 P CB 0.636 32.181 31.700 -0.257 0.000 0.858 485 S N 3.248 118.976 115.700 0.047 0.000 2.600 485 S HA 0.533 5.004 4.470 0.001 0.000 0.265 485 S C 0.165 174.834 174.600 0.115 0.000 1.325 485 S CA -0.465 57.778 58.200 0.071 0.000 1.002 485 S CB 0.062 63.270 63.200 0.014 0.000 0.921 485 S HN 0.523 nan 8.310 nan 0.000 0.554 486 M N 0.357 120.009 119.600 0.087 0.000 2.658 486 M HA 0.766 5.246 4.480 0.001 0.000 0.295 486 M C 0.013 176.327 176.300 0.024 0.000 1.248 486 M CA -0.986 54.373 55.300 0.100 0.000 0.843 486 M CB 1.447 34.120 32.600 0.121 0.000 1.749 486 M HN 0.723 nan 8.290 nan 0.000 0.464 487 G N 0.162 108.980 108.800 0.030 0.000 2.606 487 G HA2 0.475 4.435 3.960 0.001 0.000 0.252 487 G HA3 0.475 4.435 3.960 0.001 0.000 0.252 487 G C 0.727 175.589 174.900 -0.064 0.000 1.206 487 G CA -0.198 44.894 45.100 -0.013 0.000 0.861 487 G HN 1.035 nan 8.290 nan 0.000 0.561 488 A N 0.419 123.187 122.820 -0.086 0.000 1.940 488 A HA -0.107 4.213 4.320 0.001 0.000 0.219 488 A C 2.165 179.647 177.584 -0.170 0.000 1.176 488 A CA 2.045 53.995 52.037 -0.145 0.000 0.631 488 A CB -0.334 18.599 19.000 -0.112 0.000 0.814 488 A HN 0.753 nan 8.150 nan 0.000 0.446 489 E N -0.094 120.039 120.200 -0.112 0.000 2.333 489 E HA -0.173 4.177 4.350 0.001 0.000 0.198 489 E C 0.839 177.418 176.600 -0.034 0.000 1.007 489 E CA 1.065 57.413 56.400 -0.088 0.000 0.845 489 E CB -0.225 29.447 29.700 -0.046 0.000 0.766 489 E HN 0.465 nan 8.360 nan 0.000 0.507 490 K N 0.858 121.225 120.400 -0.056 0.000 2.367 490 K HA 0.199 4.519 4.320 0.001 0.000 0.194 490 K C 0.266 176.790 176.600 -0.126 0.000 1.027 490 K CA -0.072 56.196 56.287 -0.031 0.000 1.075 490 K CB 0.946 33.440 32.500 -0.011 0.000 0.845 490 K HN -0.001 nan 8.250 nan 0.000 0.529 491 V N 1.325 121.076 119.914 -0.272 0.000 2.470 491 V HA 0.229 4.349 4.120 0.001 0.000 0.276 491 V C 1.062 176.847 176.094 -0.515 0.000 1.040 491 V CA -0.084 61.966 62.300 -0.416 0.000 1.008 491 V CB 1.053 32.491 31.823 -0.641 0.000 0.990 491 V HN 0.326 nan 8.190 nan 0.000 0.477 492 G N 4.943 113.506 108.800 -0.395 0.000 4.637 492 G HA2 0.488 4.449 3.960 0.001 0.000 0.294 492 G HA3 0.488 4.449 3.960 0.001 0.000 0.294 492 G C -0.826 174.043 174.900 -0.052 0.000 1.215 492 G CA -0.046 44.802 45.100 -0.419 0.000 0.943 492 G HN 0.518 nan 8.290 nan 0.000 0.572 493 L N 0.691 121.863 121.223 -0.085 0.000 2.438 493 L HA 0.766 5.107 4.340 0.001 0.000 0.270 493 L C -1.303 175.630 176.870 0.105 0.000 0.972 493 L CA -0.848 54.060 54.840 0.113 0.000 0.831 493 L CB 2.423 44.568 42.059 0.143 0.000 1.273 493 L HN -0.099 nan 8.230 nan 0.000 0.405 494 V N 6.026 125.968 119.914 0.046 0.000 2.487 494 V HA 0.538 4.659 4.120 0.001 0.000 0.298 494 V C -0.151 176.048 176.094 0.174 0.000 1.028 494 V CA -0.529 61.804 62.300 0.056 0.000 0.860 494 V CB 1.608 33.325 31.823 -0.176 0.000 0.991 494 V HN 0.648 nan 8.190 nan 0.000 0.427 495 L N 3.392 124.705 121.223 0.149 0.000 2.334 495 L HA 0.612 4.952 4.340 0.001 0.000 0.270 495 L C -0.004 176.877 176.870 0.017 0.000 1.018 495 L CA -0.889 53.971 54.840 0.032 0.000 0.811 495 L CB 1.836 43.877 42.059 -0.029 0.000 1.271 495 L HN 0.539 nan 8.230 nan 0.000 0.443 496 Q N 0.000 119.721 119.800 -0.132 0.000 2.315 496 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 496 Q CA 0.000 55.695 55.803 -0.180 0.000 1.022 496 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481