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 1vin_1_A DATA FIRST_RESID 181 DATA SEQUENCE DIHTYLREME VKCKPKVGYM KKQPDITNSM RAILVDWLVE VGEEYKLQNE DATA SEQUENCE TLHLAVNYID RFLSSMSVLR GKLQLVGTAA MLLASKFEEI YPPEVAEFVY DATA SEQUENCE ITDDTYTKKQ VLRMEHLVLK VLAFDLAAPT INQFLTQYFL HQQPANCKVE DATA SEQUENCE SLAMFLGELS LIDADPYLKY LPSVIAAAAF HLALYTVTGQ SWPESLVQKT DATA SEQUENCE GYTLETLKPC LLDLHQTYLR APQHAQQSIR EKYKNSKYHG VSLLNPPETL DATA SEQUENCE NL 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 181 D HA 0.000 nan 4.640 nan 0.000 0.175 181 D C 0.000 176.364 176.300 0.107 0.000 2.045 181 D CA 0.000 54.043 54.000 0.071 0.000 0.868 181 D CB 0.000 40.853 40.800 0.089 0.000 0.688 182 I N 1.080 121.705 120.570 0.092 0.000 2.248 182 I HA -0.338 3.832 4.170 -0.001 0.000 0.248 182 I C 2.241 178.448 176.117 0.151 0.000 1.107 182 I CA 1.407 62.778 61.300 0.119 0.000 1.373 182 I CB -0.180 37.856 38.000 0.061 0.000 1.055 182 I HN 0.547 nan 8.210 nan 0.000 0.418 183 H N 0.259 119.373 119.070 0.074 0.000 2.293 183 H HA -0.176 4.380 4.556 -0.001 0.000 0.300 183 H C 2.058 177.459 175.328 0.120 0.000 1.082 183 H CA 2.230 58.328 56.048 0.084 0.000 1.308 183 H CB -0.080 29.745 29.762 0.106 0.000 1.375 183 H HN 0.322 nan 8.280 nan 0.000 0.495 184 T N 0.703 115.328 114.554 0.119 0.000 2.759 184 T HA -0.203 4.146 4.350 -0.001 0.000 0.269 184 T C 1.728 176.464 174.700 0.059 0.000 1.042 184 T CA 1.507 63.653 62.100 0.076 0.000 1.140 184 T CB -0.697 68.246 68.868 0.125 0.000 0.864 184 T HN 0.441 nan 8.240 nan 0.000 0.455 185 Y N 2.072 122.359 120.300 -0.021 0.000 2.114 185 Y HA -0.087 4.462 4.550 -0.001 0.000 0.284 185 Y C 1.969 177.844 175.900 -0.042 0.000 1.143 185 Y CA 1.064 59.151 58.100 -0.022 0.000 1.135 185 Y CB -0.702 37.744 38.460 -0.024 0.000 0.980 185 Y HN 0.125 nan 8.280 nan 0.000 0.499 186 L N -0.114 120.948 121.223 -0.267 0.000 2.079 186 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 186 L C 2.619 179.440 176.870 -0.082 0.000 1.081 186 L CA 1.286 55.899 54.840 -0.378 0.000 0.752 186 L CB -0.579 41.113 42.059 -0.611 0.000 0.896 186 L HN 0.162 nan 8.230 nan 0.000 0.433 187 R N 0.280 120.758 120.500 -0.036 0.000 2.148 187 R HA -0.093 4.247 4.340 -0.001 0.000 0.223 187 R C 2.007 178.310 176.300 0.005 0.000 1.088 187 R CA 0.995 57.121 56.100 0.043 0.000 0.985 187 R CB -0.239 30.037 30.300 -0.040 0.000 0.880 187 R HN 0.555 nan 8.270 nan 0.000 0.451 188 E N -0.204 119.964 120.200 -0.052 0.000 2.060 188 E HA -0.024 4.326 4.350 -0.001 0.000 0.189 188 E C 1.957 178.506 176.600 -0.085 0.000 0.974 188 E CA 0.594 56.967 56.400 -0.045 0.000 0.808 188 E CB 0.003 29.690 29.700 -0.021 0.000 0.768 188 E HN 0.040 nan 8.360 nan 0.000 0.453 189 M N 1.218 120.691 119.600 -0.211 0.000 2.213 189 M HA -0.161 4.319 4.480 -0.001 0.000 0.263 189 M C 2.175 178.419 176.300 -0.092 0.000 1.062 189 M CA 1.533 56.702 55.300 -0.219 0.000 1.105 189 M CB -0.971 31.345 32.600 -0.473 0.000 1.385 189 M HN 0.184 nan 8.290 nan 0.000 0.417 190 E N -0.193 119.992 120.200 -0.025 0.000 2.150 190 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 190 E C 1.797 178.415 176.600 0.031 0.000 0.985 190 E CA 1.393 57.824 56.400 0.052 0.000 0.814 190 E CB -0.564 29.236 29.700 0.167 0.000 0.752 190 E HN 0.288 nan 8.360 nan 0.000 0.466 191 V N 1.398 121.321 119.914 0.016 0.000 2.453 191 V HA -0.177 3.942 4.120 -0.001 0.000 0.247 191 V C 2.189 178.287 176.094 0.006 0.000 1.048 191 V CA 1.958 64.266 62.300 0.013 0.000 1.049 191 V CB -0.429 31.401 31.823 0.013 0.000 0.672 191 V HN 0.222 nan 8.190 nan 0.000 0.457 192 K N -0.583 119.815 120.400 -0.004 0.000 2.288 192 K HA -0.064 4.255 4.320 -0.001 0.000 0.201 192 K C 1.754 178.354 176.600 -0.001 0.000 1.048 192 K CA 1.414 57.698 56.287 -0.004 0.000 0.956 192 K CB -0.200 32.293 32.500 -0.011 0.000 0.746 192 K HN 0.468 nan 8.250 nan 0.000 0.461 193 C N 1.548 120.849 119.300 0.002 0.000 2.906 193 C HA 0.095 4.555 4.460 -0.001 0.000 0.274 193 C C 0.534 175.541 174.990 0.028 0.000 1.257 193 C CA -0.819 58.206 59.018 0.012 0.000 1.695 193 C CB -1.123 26.624 27.740 0.012 0.000 1.958 193 C HN 0.360 nan 8.230 nan 0.000 0.619 194 K N 3.079 123.496 120.400 0.028 0.000 2.350 194 K HA 0.350 4.670 4.320 -0.001 0.000 0.279 194 K C -2.454 174.171 176.600 0.041 0.000 1.027 194 K CA -0.455 55.856 56.287 0.040 0.000 0.969 194 K CB 0.226 32.746 32.500 0.033 0.000 0.954 194 K HN 0.096 nan 8.250 nan 0.000 0.474 195 P HA 0.115 nan 4.420 nan 0.000 0.276 195 P C -1.081 176.280 177.300 0.101 0.000 1.261 195 P CA -0.634 62.512 63.100 0.078 0.000 0.800 195 P CB 0.563 32.342 31.700 0.132 0.000 1.066 196 K N 0.373 120.848 120.400 0.124 0.000 2.416 196 K HA 0.050 4.370 4.320 -0.001 0.000 0.283 196 K C 1.188 177.879 176.600 0.152 0.000 1.037 196 K CA 0.105 56.463 56.287 0.118 0.000 0.995 196 K CB -0.112 32.454 32.500 0.110 0.000 0.938 196 K HN 0.164 nan 8.250 nan 0.000 0.475 197 V N 3.099 123.039 119.914 0.042 0.000 2.282 197 V HA -0.153 3.967 4.120 -0.001 0.000 0.249 197 V C 1.094 177.135 176.094 -0.089 0.000 1.057 197 V CA 2.529 64.811 62.300 -0.029 0.000 1.032 197 V CB -0.408 31.369 31.823 -0.076 0.000 0.645 197 V HN 0.874 nan 8.190 nan 0.000 0.447 198 G N -1.530 107.232 108.800 -0.063 0.000 4.125 198 G HA2 0.152 4.111 3.960 -0.001 0.000 0.301 198 G HA3 0.152 4.111 3.960 -0.001 0.000 0.301 198 G C 0.569 175.434 174.900 -0.058 0.000 1.273 198 G CA 0.343 45.381 45.100 -0.103 0.000 1.095 198 G HN 0.775 nan 8.290 nan 0.000 0.582 199 Y N -1.109 119.175 120.300 -0.027 0.000 2.293 199 Y HA 0.037 4.586 4.550 -0.001 0.000 0.291 199 Y C 2.185 178.073 175.900 -0.020 0.000 1.137 199 Y CA 0.849 58.933 58.100 -0.026 0.000 1.202 199 Y CB -0.279 38.166 38.460 -0.024 0.000 0.990 199 Y HN 0.235 nan 8.280 nan 0.000 0.537 200 M N 1.353 120.753 119.600 -0.334 0.000 2.346 200 M HA -0.122 4.357 4.480 -0.001 0.000 0.263 200 M C 1.627 177.905 176.300 -0.038 0.000 1.064 200 M CA 1.521 56.720 55.300 -0.169 0.000 1.083 200 M CB -0.475 31.928 32.600 -0.328 0.000 1.399 200 M HN 0.282 nan 8.290 nan 0.000 0.435 201 K N -0.719 119.654 120.400 -0.046 0.000 2.217 201 K HA -0.097 4.222 4.320 -0.001 0.000 0.202 201 K C 1.512 178.115 176.600 0.005 0.000 1.051 201 K CA 1.032 57.305 56.287 -0.024 0.000 0.952 201 K CB -0.038 32.441 32.500 -0.034 0.000 0.736 201 K HN 0.373 nan 8.250 nan 0.000 0.453 202 K N 0.558 120.976 120.400 0.031 0.000 2.444 202 K HA 0.045 4.364 4.320 -0.001 0.000 0.193 202 K C 0.167 176.791 176.600 0.040 0.000 1.024 202 K CA 0.206 56.513 56.287 0.032 0.000 1.077 202 K CB 0.398 32.918 32.500 0.034 0.000 0.833 202 K HN 0.035 nan 8.250 nan 0.000 0.517 203 Q N 0.915 120.752 119.800 0.063 0.000 2.314 203 Q HA 0.095 4.435 4.340 -0.001 0.000 0.257 203 Q C -2.011 174.013 176.000 0.040 0.000 0.975 203 Q CA -1.429 54.413 55.803 0.065 0.000 0.933 203 Q CB 1.200 30.006 28.738 0.114 0.000 1.195 203 Q HN 0.021 nan 8.270 nan 0.000 0.426 204 P HA -0.023 nan 4.420 nan 0.000 0.227 204 P C 0.362 177.676 177.300 0.023 0.000 1.161 204 P CA 0.744 63.856 63.100 0.020 0.000 0.788 204 P CB 0.586 32.295 31.700 0.015 0.000 0.822 205 D N -1.356 119.063 120.400 0.032 0.000 2.479 205 D HA 0.126 4.765 4.640 -0.001 0.000 0.221 205 D C 0.584 176.907 176.300 0.039 0.000 1.104 205 D CA -0.023 53.997 54.000 0.032 0.000 0.849 205 D CB 0.468 41.289 40.800 0.034 0.000 1.072 205 D HN 0.120 nan 8.370 nan 0.000 0.502 206 I N -1.112 119.489 120.570 0.051 0.000 2.750 206 I HA 0.667 4.837 4.170 -0.001 0.000 0.308 206 I C -0.248 175.900 176.117 0.052 0.000 1.016 206 I CA -0.700 60.636 61.300 0.060 0.000 1.098 206 I CB 2.153 40.205 38.000 0.088 0.000 1.279 206 I HN -0.166 nan 8.210 nan 0.000 0.454 207 T N -0.861 113.721 114.554 0.046 0.000 2.864 207 T HA 0.371 4.720 4.350 -0.001 0.000 0.289 207 T C 0.527 175.244 174.700 0.029 0.000 1.082 207 T CA -0.816 61.299 62.100 0.026 0.000 1.009 207 T CB 1.454 70.330 68.868 0.014 0.000 1.234 207 T HN 0.619 nan 8.240 nan 0.000 0.526 208 N N 0.825 119.527 118.700 0.003 0.000 2.149 208 N HA -0.102 4.638 4.740 -0.001 0.000 0.188 208 N C 2.049 177.582 175.510 0.038 0.000 1.019 208 N CA 1.598 54.652 53.050 0.007 0.000 0.857 208 N CB -0.715 37.762 38.487 -0.016 0.000 0.997 208 N HN 0.651 nan 8.380 nan 0.000 0.426 209 S N 1.026 116.744 115.700 0.030 0.000 2.370 209 S HA -0.074 4.395 4.470 -0.001 0.000 0.226 209 S C 2.052 176.683 174.600 0.051 0.000 1.033 209 S CA 1.008 59.230 58.200 0.037 0.000 1.011 209 S CB -0.151 63.059 63.200 0.018 0.000 0.852 209 S HN 0.330 nan 8.310 nan 0.000 0.457 210 M N 0.728 120.357 119.600 0.049 0.000 2.132 210 M HA -0.068 4.412 4.480 -0.001 0.000 0.263 210 M C 2.480 178.826 176.300 0.077 0.000 1.065 210 M CA 1.227 56.560 55.300 0.055 0.000 1.122 210 M CB -0.282 32.349 32.600 0.052 0.000 1.365 210 M HN 0.200 nan 8.290 nan 0.000 0.411 211 R N 0.517 121.071 120.500 0.089 0.000 2.081 211 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 211 R C 2.112 178.479 176.300 0.111 0.000 1.131 211 R CA 1.623 57.789 56.100 0.112 0.000 0.960 211 R CB -0.253 30.119 30.300 0.121 0.000 0.856 211 R HN 0.363 nan 8.270 nan 0.000 0.436 212 A N 1.197 124.080 122.820 0.106 0.000 1.902 212 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 212 A C 2.152 179.814 177.584 0.130 0.000 1.181 212 A CA 1.505 53.616 52.037 0.124 0.000 0.623 212 A CB -0.499 18.593 19.000 0.154 0.000 0.818 212 A HN 0.365 nan 8.150 nan 0.000 0.443 213 I N -0.885 119.756 120.570 0.119 0.000 2.179 213 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 213 I C 2.453 178.672 176.117 0.169 0.000 1.088 213 I CA 1.262 62.637 61.300 0.124 0.000 1.357 213 I CB -0.376 37.672 38.000 0.080 0.000 1.051 213 I HN 0.406 nan 8.210 nan 0.000 0.409 214 L N 0.783 122.100 121.223 0.156 0.000 2.012 214 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 214 L C 2.416 179.452 176.870 0.276 0.000 1.073 214 L CA 1.896 56.870 54.840 0.224 0.000 0.748 214 L CB -0.559 41.602 42.059 0.169 0.000 0.891 214 L HN -0.019 nan 8.230 nan 0.000 0.431 215 V N -0.125 119.894 119.914 0.175 0.000 2.343 215 V HA -0.310 3.809 4.120 -0.001 0.000 0.247 215 V C 2.331 178.489 176.094 0.107 0.000 1.051 215 V CA 1.980 64.349 62.300 0.115 0.000 1.036 215 V CB -0.870 30.991 31.823 0.063 0.000 0.654 215 V HN 0.597 nan 8.190 nan 0.000 0.451 216 D N -1.307 119.174 120.400 0.135 0.000 2.144 216 D HA -0.266 4.374 4.640 -0.001 0.000 0.199 216 D C 1.876 178.276 176.300 0.166 0.000 0.984 216 D CA 1.456 55.532 54.000 0.127 0.000 0.834 216 D CB -0.186 40.700 40.800 0.144 0.000 0.955 216 D HN 0.567 nan 8.370 nan 0.000 0.465 217 W N 0.685 122.012 121.300 0.045 0.000 2.418 217 W HA 0.013 4.673 4.660 -0.000 0.000 0.292 217 W C 1.622 178.175 176.519 0.057 0.000 1.213 217 W CA 0.939 58.314 57.345 0.050 0.000 1.283 217 W CB -0.289 29.205 29.460 0.057 0.000 1.119 217 W HN 0.003 nan 8.180 nan 0.000 0.542 218 L N -0.191 121.007 121.223 -0.042 0.000 2.141 218 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 218 L C 2.221 178.997 176.870 -0.157 0.000 1.094 218 L CA 1.001 55.724 54.840 -0.197 0.000 0.763 218 L CB -1.206 40.836 42.059 -0.027 0.000 0.908 218 L HN -0.163 nan 8.230 nan 0.000 0.437 219 V N -0.007 119.863 119.914 -0.073 0.000 2.343 219 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 219 V C 2.355 178.404 176.094 -0.075 0.000 1.051 219 V CA 1.777 64.049 62.300 -0.045 0.000 1.036 219 V CB -0.476 31.348 31.823 0.002 0.000 0.654 219 V HN 0.469 nan 8.190 nan 0.000 0.451 220 E N -0.111 120.019 120.200 -0.117 0.000 2.051 220 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 220 E C 2.263 178.732 176.600 -0.218 0.000 0.991 220 E CA 1.582 57.898 56.400 -0.141 0.000 0.799 220 E CB -0.252 29.368 29.700 -0.133 0.000 0.748 220 E HN 0.464 nan 8.360 nan 0.000 0.449 221 V N 0.899 120.598 119.914 -0.359 0.000 2.287 221 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 221 V C 2.389 178.425 176.094 -0.096 0.000 1.053 221 V CA 2.058 64.178 62.300 -0.300 0.000 1.027 221 V CB -1.107 30.445 31.823 -0.451 0.000 0.646 221 V HN 0.434 nan 8.190 nan 0.000 0.447 222 G N -0.698 108.062 108.800 -0.067 0.000 2.442 222 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.219 222 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.219 222 G C 1.504 176.404 174.900 -0.000 0.000 1.141 222 G CA 0.729 45.836 45.100 0.010 0.000 0.763 222 G HN 0.492 nan 8.290 nan 0.000 0.554 223 E N 0.305 120.480 120.200 -0.041 0.000 2.031 223 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 223 E C 2.294 178.839 176.600 -0.091 0.000 0.994 223 E CA 1.140 57.513 56.400 -0.045 0.000 0.800 223 E CB -0.301 29.370 29.700 -0.049 0.000 0.752 223 E HN 0.681 nan 8.360 nan 0.000 0.447 224 E N -0.225 119.874 120.200 -0.169 0.000 2.077 224 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 224 E C 1.199 177.551 176.600 -0.414 0.000 0.989 224 E CA 0.979 57.190 56.400 -0.315 0.000 0.800 224 E CB -0.039 29.394 29.700 -0.446 0.000 0.746 224 E HN 0.242 nan 8.360 nan 0.000 0.452 225 Y N 0.405 120.649 120.300 -0.093 0.000 2.461 225 Y HA 0.214 4.763 4.550 -0.001 0.000 0.277 225 Y C -0.020 175.861 175.900 -0.030 0.000 1.182 225 Y CA 0.242 58.295 58.100 -0.078 0.000 1.276 225 Y CB 0.265 38.643 38.460 -0.136 0.000 1.087 225 Y HN -0.080 nan 8.280 nan 0.000 0.519 226 K N 0.490 120.918 120.400 0.046 0.000 3.257 226 K HA -0.211 4.108 4.320 -0.001 0.000 0.270 226 K C -0.707 175.944 176.600 0.084 0.000 0.984 226 K CA 0.205 56.520 56.287 0.047 0.000 0.739 226 K CB -2.034 30.488 32.500 0.037 0.000 1.351 226 K HN 0.341 nan 8.250 nan 0.000 0.463 227 L N 1.036 122.316 121.223 0.096 0.000 2.418 227 L HA 0.166 4.506 4.340 -0.001 0.000 0.265 227 L C 1.259 178.185 176.870 0.094 0.000 1.143 227 L CA -0.878 54.024 54.840 0.103 0.000 0.809 227 L CB 0.547 42.676 42.059 0.117 0.000 1.124 227 L HN 0.141 nan 8.230 nan 0.000 0.456 228 Q N 1.252 121.107 119.800 0.093 0.000 2.432 228 Q HA 0.005 4.345 4.340 -0.001 0.000 0.264 228 Q C 0.615 176.690 176.000 0.125 0.000 1.035 228 Q CA 0.087 55.952 55.803 0.102 0.000 0.908 228 Q CB 0.440 29.230 28.738 0.086 0.000 1.280 228 Q HN 0.444 nan 8.270 nan 0.000 0.455 229 N N 1.442 120.240 118.700 0.163 0.000 2.309 229 N HA -0.166 4.574 4.740 -0.001 0.000 0.182 229 N C 1.342 177.007 175.510 0.258 0.000 1.018 229 N CA 0.731 53.908 53.050 0.212 0.000 0.876 229 N CB 0.142 38.794 38.487 0.275 0.000 0.972 229 N HN 0.534 nan 8.380 nan 0.000 0.434 230 E N 0.642 120.950 120.200 0.181 0.000 2.110 230 E HA -0.088 4.262 4.350 -0.001 0.000 0.193 230 E C 1.436 178.111 176.600 0.125 0.000 0.988 230 E CA 1.461 57.949 56.400 0.146 0.000 0.804 230 E CB -0.409 29.345 29.700 0.091 0.000 0.745 230 E HN 0.232 nan 8.360 nan 0.000 0.458 231 T N 1.074 115.689 114.554 0.101 0.000 2.746 231 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 231 T C 1.720 176.415 174.700 -0.008 0.000 1.039 231 T CA 1.274 63.409 62.100 0.058 0.000 1.142 231 T CB -0.400 68.519 68.868 0.084 0.000 0.866 231 T HN 0.185 nan 8.240 nan 0.000 0.444 232 L N 0.560 121.793 121.223 0.016 0.000 2.046 232 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 232 L C 2.190 178.977 176.870 -0.139 0.000 1.077 232 L CA 1.914 56.717 54.840 -0.060 0.000 0.747 232 L CB -0.679 41.343 42.059 -0.062 0.000 0.896 232 L HN 0.262 nan 8.230 nan 0.000 0.432 233 H N -0.939 118.092 119.070 -0.064 0.000 2.357 233 H HA -0.085 4.470 4.556 -0.001 0.000 0.301 233 H C 2.186 177.411 175.328 -0.171 0.000 1.082 233 H CA 2.184 58.183 56.048 -0.082 0.000 1.342 233 H CB -0.187 29.547 29.762 -0.047 0.000 1.389 233 H HN 0.284 nan 8.280 nan 0.000 0.511 234 L N -0.317 120.819 121.223 -0.145 0.000 2.046 234 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 234 L C 2.712 179.019 176.870 -0.938 0.000 1.077 234 L CA 0.979 55.519 54.840 -0.500 0.000 0.747 234 L CB -0.499 41.280 42.059 -0.467 0.000 0.896 234 L HN 0.352 nan 8.230 nan 0.000 0.432 235 A N -0.382 122.088 122.820 -0.583 0.000 1.902 235 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 235 A C 2.326 179.772 177.584 -0.229 0.000 1.181 235 A CA 1.841 53.630 52.037 -0.413 0.000 0.623 235 A CB -0.845 18.055 19.000 -0.167 0.000 0.818 235 A HN 0.194 nan 8.150 nan 0.000 0.443 236 V N 0.762 120.576 119.914 -0.167 0.000 2.295 236 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 236 V C 2.414 178.494 176.094 -0.024 0.000 1.049 236 V CA 2.388 64.650 62.300 -0.063 0.000 1.024 236 V CB -1.211 30.572 31.823 -0.066 0.000 0.648 236 V HN 0.799 nan 8.190 nan 0.000 0.447 237 N N -0.535 118.121 118.700 -0.073 0.000 2.104 237 N HA -0.228 4.512 4.740 -0.001 0.000 0.190 237 N C 1.836 177.419 175.510 0.121 0.000 1.024 237 N CA 1.752 54.808 53.050 0.010 0.000 0.853 237 N CB -0.247 38.227 38.487 -0.021 0.000 1.008 237 N HN 0.471 nan 8.380 nan 0.000 0.424 238 Y N 0.808 121.088 120.300 -0.033 0.000 2.114 238 Y HA -0.081 4.469 4.550 -0.001 0.000 0.284 238 Y C 2.231 178.128 175.900 -0.006 0.000 1.143 238 Y CA 0.617 58.688 58.100 -0.048 0.000 1.135 238 Y CB -0.952 37.452 38.460 -0.094 0.000 0.980 238 Y HN 0.137 nan 8.280 nan 0.000 0.499 239 I N -0.011 120.652 120.570 0.155 0.000 2.208 239 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 239 I C 1.904 178.078 176.117 0.095 0.000 1.097 239 I CA 1.674 63.046 61.300 0.119 0.000 1.363 239 I CB -0.361 37.694 38.000 0.092 0.000 1.051 239 I HN 0.132 nan 8.210 nan 0.000 0.413 240 D N 0.478 120.927 120.400 0.081 0.000 2.149 240 D HA -0.099 4.541 4.640 -0.001 0.000 0.201 240 D C 2.340 178.559 176.300 -0.135 0.000 0.972 240 D CA 0.957 54.970 54.000 0.021 0.000 0.835 240 D CB -0.174 40.745 40.800 0.197 0.000 0.966 240 D HN 0.293 nan 8.370 nan 0.000 0.476 241 R N -0.488 120.005 120.500 -0.013 0.000 2.090 241 R HA -0.053 4.286 4.340 -0.001 0.000 0.228 241 R C 2.178 178.418 176.300 -0.100 0.000 1.110 241 R CA 0.386 56.458 56.100 -0.047 0.000 0.973 241 R CB -0.294 30.015 30.300 0.015 0.000 0.869 241 R HN 0.156 nan 8.270 nan 0.000 0.440 242 F N 1.513 121.364 119.950 -0.165 0.000 2.075 242 F HA -0.135 4.391 4.527 -0.001 0.000 0.297 242 F C 1.822 177.481 175.800 -0.235 0.000 1.113 242 F CA 1.431 59.329 58.000 -0.170 0.000 1.218 242 F CB -0.193 38.733 39.000 -0.123 0.000 0.984 242 F HN -0.113 nan 8.300 nan 0.000 0.472 243 L N -0.617 120.436 121.223 -0.283 0.000 2.456 243 L HA -0.142 4.198 4.340 -0.001 0.000 0.224 243 L C 2.100 178.528 176.870 -0.736 0.000 1.148 243 L CA 0.806 55.345 54.840 -0.502 0.000 0.825 243 L CB -0.709 41.069 42.059 -0.468 0.000 0.937 243 L HN 0.085 nan 8.230 nan 0.000 0.450 244 S N -1.549 113.733 115.700 -0.696 0.000 2.527 244 S HA -0.007 4.463 4.470 -0.001 0.000 0.222 244 S C 1.972 176.418 174.600 -0.256 0.000 0.985 244 S CA 0.580 58.535 58.200 -0.407 0.000 0.921 244 S CB 0.304 63.363 63.200 -0.235 0.000 0.772 244 S HN 0.311 nan 8.310 nan 0.000 0.529 245 S N 0.048 115.542 115.700 -0.345 0.000 2.665 245 S HA 0.418 4.887 4.470 -0.001 0.000 0.240 245 S C 0.216 174.604 174.600 -0.353 0.000 1.081 245 S CA -0.184 57.835 58.200 -0.302 0.000 0.887 245 S CB 0.349 63.368 63.200 -0.301 0.000 0.805 245 S HN 0.384 nan 8.310 nan 0.000 0.486 246 M N 2.304 121.571 119.600 -0.555 0.000 2.393 246 M HA 0.427 4.906 4.480 -0.001 0.000 0.316 246 M C -0.727 175.377 176.300 -0.326 0.000 1.087 246 M CA -0.434 54.564 55.300 -0.503 0.000 0.937 246 M CB 1.750 33.856 32.600 -0.824 0.000 1.668 246 M HN 0.171 nan 8.290 nan 0.000 0.438 247 S N 3.095 118.700 115.700 -0.158 0.000 2.565 247 S HA 0.679 5.149 4.470 -0.001 0.000 0.276 247 S C -0.501 174.098 174.600 -0.003 0.000 1.326 247 S CA -0.782 57.384 58.200 -0.057 0.000 1.045 247 S CB 0.826 64.009 63.200 -0.028 0.000 0.918 247 S HN 0.558 nan 8.310 nan 0.000 0.505 248 V N 2.824 122.767 119.914 0.048 0.000 2.925 248 V HA 0.414 4.534 4.120 -0.001 0.000 0.311 248 V C -0.311 175.826 176.094 0.072 0.000 1.104 248 V CA -0.954 61.400 62.300 0.091 0.000 0.954 248 V CB 1.879 33.795 31.823 0.155 0.000 1.022 248 V HN 0.897 nan 8.190 nan 0.000 0.427 249 L N 4.048 125.312 121.223 0.068 0.000 2.312 249 L HA 0.459 4.799 4.340 -0.001 0.000 0.281 249 L C 1.906 178.814 176.870 0.063 0.000 1.070 249 L CA -0.546 54.328 54.840 0.056 0.000 0.805 249 L CB 1.229 43.318 42.059 0.049 0.000 1.174 249 L HN 0.850 nan 8.230 nan 0.000 0.434 250 R N 2.264 122.796 120.500 0.054 0.000 2.174 250 R HA -0.183 4.156 4.340 -0.001 0.000 0.253 250 R C 1.488 177.822 176.300 0.058 0.000 1.165 250 R CA 1.743 57.874 56.100 0.051 0.000 0.984 250 R CB -0.796 29.524 30.300 0.035 0.000 0.873 250 R HN 0.843 nan 8.270 nan 0.000 0.456 251 G N 0.848 109.684 108.800 0.061 0.000 2.470 251 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.220 251 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.220 251 G C 1.242 176.238 174.900 0.160 0.000 1.121 251 G CA 0.317 45.466 45.100 0.081 0.000 0.766 251 G HN 0.184 nan 8.290 nan 0.000 0.553 252 K N -0.386 120.089 120.400 0.126 0.000 2.374 252 K HA 0.280 4.600 4.320 -0.001 0.000 0.202 252 K C 1.818 178.445 176.600 0.046 0.000 1.040 252 K CA -0.426 55.922 56.287 0.100 0.000 1.085 252 K CB 0.401 32.936 32.500 0.057 0.000 0.873 252 K HN 0.272 nan 8.250 nan 0.000 0.539 253 L N 1.917 123.185 121.223 0.075 0.000 2.042 253 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 253 L C 2.383 179.277 176.870 0.040 0.000 1.076 253 L CA 1.971 56.848 54.840 0.062 0.000 0.749 253 L CB -0.353 41.749 42.059 0.071 0.000 0.893 253 L HN 0.235 nan 8.230 nan 0.000 0.432 254 Q N -1.348 118.489 119.800 0.063 0.000 2.170 254 Q HA -0.224 4.115 4.340 -0.001 0.000 0.203 254 Q C 2.165 178.162 176.000 -0.005 0.000 0.976 254 Q CA 1.655 57.488 55.803 0.050 0.000 0.858 254 Q CB -0.164 28.601 28.738 0.044 0.000 0.907 254 Q HN 0.493 nan 8.270 nan 0.000 0.433 255 L N -0.265 120.800 121.223 -0.263 0.000 2.109 255 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 255 L C 2.051 178.744 176.870 -0.293 0.000 1.086 255 L CA 1.258 55.742 54.840 -0.593 0.000 0.760 255 L CB -0.451 41.057 42.059 -0.919 0.000 0.910 255 L HN 0.078 nan 8.230 nan 0.000 0.437 256 V N -0.027 119.755 119.914 -0.221 0.000 2.343 256 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 256 V C 2.609 178.610 176.094 -0.155 0.000 1.051 256 V CA 1.786 63.924 62.300 -0.270 0.000 1.036 256 V CB -1.772 29.924 31.823 -0.213 0.000 0.654 256 V HN 0.595 nan 8.190 nan 0.000 0.451 257 G N -0.225 108.566 108.800 -0.015 0.000 2.418 257 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.217 257 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.217 257 G C 1.683 176.650 174.900 0.112 0.000 1.158 257 G CA 1.482 46.640 45.100 0.098 0.000 0.771 257 G HN 0.484 nan 8.290 nan 0.000 0.545 258 T N 1.649 116.287 114.554 0.140 0.000 2.821 258 T HA 0.059 4.408 4.350 -0.001 0.000 0.267 258 T C 2.785 177.418 174.700 -0.111 0.000 1.046 258 T CA 1.394 63.576 62.100 0.135 0.000 1.139 258 T CB -0.287 68.701 68.868 0.200 0.000 0.871 258 T HN 0.363 nan 8.240 nan 0.000 0.454 259 A N 1.562 124.284 122.820 -0.162 0.000 1.873 259 A HA 0.235 4.555 4.320 -0.001 0.000 0.215 259 A C 2.679 180.137 177.584 -0.210 0.000 1.186 259 A CA 1.675 53.573 52.037 -0.232 0.000 0.616 259 A CB -1.150 17.690 19.000 -0.267 0.000 0.823 259 A HN 0.494 nan 8.150 nan 0.000 0.442 260 A N -1.072 121.667 122.820 -0.135 0.000 1.902 260 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 260 A C 2.178 179.760 177.584 -0.003 0.000 1.181 260 A CA 1.981 54.020 52.037 0.003 0.000 0.623 260 A CB -0.466 18.555 19.000 0.035 0.000 0.818 260 A HN 0.415 nan 8.150 nan 0.000 0.443 261 M N -1.154 118.392 119.600 -0.091 0.000 2.175 261 M HA -0.061 4.419 4.480 -0.001 0.000 0.264 261 M C 2.128 178.240 176.300 -0.313 0.000 1.063 261 M CA 1.107 56.350 55.300 -0.095 0.000 1.119 261 M CB -1.106 31.522 32.600 0.048 0.000 1.377 261 M HN 0.478 nan 8.290 nan 0.000 0.415 262 L N 0.598 121.409 121.223 -0.687 0.000 1.994 262 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 262 L C 2.147 178.837 176.870 -0.300 0.000 1.071 262 L CA 1.764 56.073 54.840 -0.886 0.000 0.745 262 L CB -0.948 40.642 42.059 -0.782 0.000 0.892 262 L HN 0.222 nan 8.230 nan 0.000 0.431 263 L N -0.647 120.480 121.223 -0.159 0.000 2.042 263 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 263 L C 2.642 179.631 176.870 0.198 0.000 1.076 263 L CA 1.353 56.187 54.840 -0.009 0.000 0.749 263 L CB -0.950 41.070 42.059 -0.066 0.000 0.893 263 L HN 0.423 nan 8.230 nan 0.000 0.432 264 A N -0.860 122.111 122.820 0.251 0.000 1.898 264 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 264 A C 2.494 180.198 177.584 0.200 0.000 1.181 264 A CA 1.919 54.093 52.037 0.228 0.000 0.620 264 A CB -0.537 18.435 19.000 -0.047 0.000 0.819 264 A HN 0.364 nan 8.150 nan 0.000 0.442 265 S N -0.286 115.491 115.700 0.128 0.000 2.368 265 S HA -0.141 4.329 4.470 -0.001 0.000 0.225 265 S C 1.961 176.642 174.600 0.135 0.000 1.030 265 S CA 1.629 59.920 58.200 0.153 0.000 0.999 265 S CB -0.210 63.135 63.200 0.242 0.000 0.844 265 S HN 0.608 nan 8.310 nan 0.000 0.459 266 K N 0.054 120.524 120.400 0.117 0.000 2.057 266 K HA -0.037 4.283 4.320 -0.001 0.000 0.206 266 K C 1.852 178.524 176.600 0.120 0.000 1.050 266 K CA 1.235 57.580 56.287 0.096 0.000 0.935 266 K CB -0.243 32.294 32.500 0.063 0.000 0.715 266 K HN 0.363 nan 8.250 nan 0.000 0.439 267 F N 1.645 121.622 119.950 0.045 0.000 2.163 267 F HA -0.161 4.366 4.527 -0.001 0.000 0.297 267 F C 2.215 178.041 175.800 0.043 0.000 1.094 267 F CA 1.524 59.557 58.000 0.056 0.000 1.290 267 F CB 0.209 39.278 39.000 0.115 0.000 1.017 267 F HN -0.054 nan 8.300 nan 0.000 0.483 268 E N 0.066 120.375 120.200 0.182 0.000 2.206 268 E HA 0.031 4.380 4.350 -0.001 0.000 0.195 268 E C 0.401 176.997 176.600 -0.006 0.000 0.935 268 E CA 0.192 56.635 56.400 0.072 0.000 0.875 268 E CB -0.124 29.704 29.700 0.214 0.000 0.841 268 E HN 0.180 nan 8.360 nan 0.000 0.477 269 E N 0.941 121.156 120.200 0.025 0.000 2.383 269 E HA 0.008 4.358 4.350 -0.001 0.000 0.264 269 E C 1.206 177.745 176.600 -0.102 0.000 1.050 269 E CA -0.133 56.256 56.400 -0.019 0.000 0.896 269 E CB 0.914 30.640 29.700 0.045 0.000 0.982 269 E HN 0.205 nan 8.360 nan 0.000 0.424 270 I N 0.927 121.352 120.570 -0.242 0.000 2.406 270 I HA -0.167 4.002 4.170 -0.001 0.000 0.249 270 I C 0.552 176.402 176.117 -0.445 0.000 1.122 270 I CA 1.086 62.124 61.300 -0.436 0.000 1.431 270 I CB -0.376 37.181 38.000 -0.738 0.000 1.087 270 I HN 0.375 nan 8.210 nan 0.000 0.424 271 Y N 2.952 123.270 120.300 0.030 0.000 2.747 271 Y HA 0.411 4.961 4.550 -0.001 0.000 0.362 271 Y C -2.118 173.809 175.900 0.044 0.000 1.026 271 Y CA -3.850 54.269 58.100 0.032 0.000 1.135 271 Y CB -0.659 37.819 38.460 0.029 0.000 1.175 271 Y HN 0.056 nan 8.280 nan 0.000 0.643 272 P HA 0.208 nan 4.420 nan 0.000 0.275 272 P C -2.583 174.799 177.300 0.137 0.000 1.228 272 P CA -1.330 61.858 63.100 0.147 0.000 0.786 272 P CB 1.075 32.860 31.700 0.142 0.000 0.927 273 P HA 0.209 nan 4.420 nan 0.000 0.272 273 P C -0.246 177.124 177.300 0.117 0.000 1.230 273 P CA 0.047 63.081 63.100 -0.109 0.000 0.788 273 P CB 0.424 31.658 31.700 -0.777 0.000 0.949 274 E N -0.238 119.994 120.200 0.054 0.000 2.318 274 E HA 0.090 4.439 4.350 -0.001 0.000 0.265 274 E C 1.220 177.955 176.600 0.224 0.000 1.069 274 E CA -0.560 55.920 56.400 0.134 0.000 0.893 274 E CB 0.315 30.061 29.700 0.077 0.000 1.076 274 E HN 0.030 nan 8.360 nan 0.000 0.414 275 V N 1.847 121.894 119.914 0.221 0.000 2.277 275 V HA -0.397 3.722 4.120 -0.001 0.000 0.255 275 V C 2.086 178.313 176.094 0.222 0.000 1.074 275 V CA 2.470 64.909 62.300 0.232 0.000 1.058 275 V CB -1.062 30.838 31.823 0.128 0.000 0.656 275 V HN 0.880 nan 8.190 nan 0.000 0.449 276 A N -0.582 122.325 122.820 0.145 0.000 1.927 276 A HA -0.295 4.024 4.320 -0.001 0.000 0.220 276 A C 2.240 179.912 177.584 0.147 0.000 1.185 276 A CA 2.181 54.291 52.037 0.122 0.000 0.639 276 A CB -0.490 18.553 19.000 0.071 0.000 0.820 276 A HN 0.614 nan 8.150 nan 0.000 0.451 277 E N -0.949 119.294 120.200 0.071 0.000 2.047 277 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 277 E C 1.756 178.335 176.600 -0.034 0.000 0.987 277 E CA 1.143 57.534 56.400 -0.016 0.000 0.799 277 E CB -0.413 29.032 29.700 -0.425 0.000 0.752 277 E HN 0.727 nan 8.360 nan 0.000 0.449 278 F N 0.549 120.506 119.950 0.012 0.000 2.365 278 F HA -0.135 4.392 4.527 -0.001 0.000 0.300 278 F C 2.355 178.261 175.800 0.175 0.000 1.090 278 F CA 0.461 58.497 58.000 0.061 0.000 1.408 278 F CB -0.329 38.680 39.000 0.015 0.000 1.060 278 F HN -0.138 nan 8.300 nan 0.000 0.534 279 V N -1.091 119.023 119.914 0.334 0.000 2.346 279 V HA -0.280 3.839 4.120 -0.001 0.000 0.244 279 V C 2.087 178.380 176.094 0.332 0.000 1.037 279 V CA 1.493 63.977 62.300 0.307 0.000 1.029 279 V CB -0.888 31.078 31.823 0.239 0.000 0.663 279 V HN 0.309 nan 8.190 nan 0.000 0.454 280 Y N 2.128 122.528 120.300 0.165 0.000 2.151 280 Y HA -0.275 4.274 4.550 -0.001 0.000 0.284 280 Y C 2.347 178.364 175.900 0.194 0.000 1.166 280 Y CA 1.978 60.169 58.100 0.150 0.000 1.163 280 Y CB -0.657 37.879 38.460 0.126 0.000 0.974 280 Y HN 0.425 nan 8.280 nan 0.000 0.511 281 I N -1.446 119.201 120.570 0.129 0.000 2.361 281 I HA -0.174 3.995 4.170 -0.001 0.000 0.251 281 I C 1.879 178.193 176.117 0.330 0.000 1.133 281 I CA 1.951 63.319 61.300 0.114 0.000 1.413 281 I CB -1.234 36.891 38.000 0.209 0.000 1.073 281 I HN 0.275 nan 8.210 nan 0.000 0.424 282 T N -2.506 112.270 114.554 0.370 0.000 3.215 282 T HA 0.002 4.352 4.350 -0.001 0.000 0.254 282 T C 0.526 175.298 174.700 0.120 0.000 1.149 282 T CA 0.342 62.621 62.100 0.297 0.000 1.042 282 T CB -0.707 68.384 68.868 0.373 0.000 0.966 282 T HN 0.479 nan 8.240 nan 0.000 0.534 283 D N 1.622 122.094 120.400 0.120 0.000 2.772 283 D HA -0.136 4.504 4.640 -0.001 0.000 0.233 283 D C -0.151 176.194 176.300 0.075 0.000 1.143 283 D CA 1.230 55.278 54.000 0.080 0.000 0.700 283 D CB -1.809 39.009 40.800 0.029 0.000 1.076 283 D HN 0.547 nan 8.370 nan 0.000 0.430 284 D N -2.436 118.038 120.400 0.122 0.000 2.772 284 D HA -0.174 4.466 4.640 -0.001 0.000 0.233 284 D C 1.070 177.361 176.300 -0.014 0.000 1.143 284 D CA 1.491 55.545 54.000 0.091 0.000 0.700 284 D CB -1.490 39.365 40.800 0.092 0.000 1.076 284 D HN 0.390 nan 8.370 nan 0.000 0.430 285 T N -1.650 112.834 114.554 -0.118 0.000 2.985 285 T HA -0.051 4.298 4.350 -0.001 0.000 0.266 285 T C 0.535 174.925 174.700 -0.516 0.000 1.076 285 T CA 1.002 62.852 62.100 -0.416 0.000 1.135 285 T CB 0.142 68.570 68.868 -0.733 0.000 0.890 285 T HN 0.291 nan 8.240 nan 0.000 0.480 286 Y N 0.667 120.998 120.300 0.052 0.000 2.576 286 Y HA 0.495 5.045 4.550 -0.001 0.000 0.346 286 Y C 0.573 176.514 175.900 0.068 0.000 1.018 286 Y CA -1.827 56.304 58.100 0.053 0.000 1.050 286 Y CB 0.982 39.474 38.460 0.054 0.000 1.280 286 Y HN -0.121 nan 8.280 nan 0.000 0.474 287 T N -2.519 112.174 114.554 0.231 0.000 2.881 287 T HA 0.248 4.598 4.350 -0.001 0.000 0.278 287 T C 1.033 175.817 174.700 0.141 0.000 0.982 287 T CA -0.830 61.360 62.100 0.151 0.000 0.989 287 T CB 1.550 70.481 68.868 0.106 0.000 1.058 287 T HN 0.818 nan 8.240 nan 0.000 0.529 288 K N 0.308 120.776 120.400 0.114 0.000 2.097 288 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 288 K C 1.792 178.438 176.600 0.077 0.000 1.049 288 K CA 0.932 57.280 56.287 0.100 0.000 0.933 288 K CB -0.075 32.478 32.500 0.088 0.000 0.717 288 K HN 0.334 nan 8.250 nan 0.000 0.442 289 K N 1.047 121.487 120.400 0.066 0.000 2.147 289 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 289 K C 2.154 178.780 176.600 0.043 0.000 1.049 289 K CA 1.381 57.697 56.287 0.048 0.000 0.936 289 K CB -0.204 32.320 32.500 0.040 0.000 0.722 289 K HN 0.416 nan 8.250 nan 0.000 0.446 290 Q N 0.206 120.040 119.800 0.056 0.000 2.079 290 Q HA -0.073 4.267 4.340 -0.001 0.000 0.200 290 Q C 2.139 178.129 176.000 -0.017 0.000 0.974 290 Q CA 1.070 56.893 55.803 0.034 0.000 0.840 290 Q CB 0.046 28.836 28.738 0.086 0.000 0.898 290 Q HN 0.012 nan 8.270 nan 0.000 0.430 291 V N 1.128 121.041 119.914 -0.000 0.000 2.295 291 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 291 V C 2.207 178.291 176.094 -0.017 0.000 1.049 291 V CA 1.511 63.788 62.300 -0.038 0.000 1.024 291 V CB -0.555 31.278 31.823 0.016 0.000 0.648 291 V HN 0.355 nan 8.190 nan 0.000 0.447 292 L N -0.516 120.729 121.223 0.037 0.000 2.042 292 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 292 L C 2.800 179.770 176.870 0.166 0.000 1.076 292 L CA 1.843 56.745 54.840 0.104 0.000 0.749 292 L CB -0.606 41.511 42.059 0.097 0.000 0.893 292 L HN 0.256 nan 8.230 nan 0.000 0.432 293 R N -0.992 119.547 120.500 0.066 0.000 2.075 293 R HA -0.170 4.169 4.340 -0.001 0.000 0.232 293 R C 2.239 178.561 176.300 0.037 0.000 1.126 293 R CA 1.496 57.625 56.100 0.049 0.000 0.963 293 R CB -0.364 29.942 30.300 0.009 0.000 0.858 293 R HN 0.188 nan 8.270 nan 0.000 0.435 294 M N 1.312 120.889 119.600 -0.039 0.000 2.117 294 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 294 M C 1.989 178.199 176.300 -0.149 0.000 1.065 294 M CA 1.695 56.919 55.300 -0.126 0.000 1.114 294 M CB -0.217 32.254 32.600 -0.214 0.000 1.361 294 M HN 0.081 nan 8.290 nan 0.000 0.408 295 E N -1.183 118.946 120.200 -0.117 0.000 2.070 295 E HA -0.294 4.056 4.350 -0.001 0.000 0.197 295 E C 1.765 178.241 176.600 -0.205 0.000 1.004 295 E CA 2.032 58.323 56.400 -0.181 0.000 0.805 295 E CB -0.194 29.407 29.700 -0.166 0.000 0.744 295 E HN 0.698 nan 8.360 nan 0.000 0.451 296 H N -0.580 118.437 119.070 -0.087 0.000 2.462 296 H HA -0.061 4.495 4.556 -0.001 0.000 0.292 296 H C 1.731 177.010 175.328 -0.082 0.000 1.049 296 H CA 1.131 57.145 56.048 -0.057 0.000 1.334 296 H CB 0.058 29.816 29.762 -0.008 0.000 1.404 296 H HN 0.152 nan 8.280 nan 0.000 0.544 297 L N -0.151 121.085 121.223 0.021 0.000 2.044 297 L HA -0.098 4.241 4.340 -0.001 0.000 0.205 297 L C 2.054 178.934 176.870 0.016 0.000 1.075 297 L CA 1.063 55.920 54.840 0.028 0.000 0.747 297 L CB -0.429 41.670 42.059 0.066 0.000 0.903 297 L HN 0.080 nan 8.230 nan 0.000 0.435 298 V N -0.559 119.271 119.914 -0.141 0.000 2.295 298 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 298 V C 2.484 178.454 176.094 -0.208 0.000 1.049 298 V CA 1.697 63.888 62.300 -0.182 0.000 1.024 298 V CB -0.704 30.869 31.823 -0.416 0.000 0.648 298 V HN 0.444 nan 8.190 nan 0.000 0.447 299 L N 0.354 121.386 121.223 -0.318 0.000 2.042 299 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 299 L C 2.446 178.827 176.870 -0.815 0.000 1.076 299 L CA 2.298 56.850 54.840 -0.481 0.000 0.749 299 L CB -0.748 41.079 42.059 -0.386 0.000 0.893 299 L HN 0.295 nan 8.230 nan 0.000 0.432 300 K N -1.394 118.613 120.400 -0.655 0.000 2.057 300 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 300 K C 1.888 178.242 176.600 -0.410 0.000 1.050 300 K CA 1.557 57.420 56.287 -0.706 0.000 0.935 300 K CB -0.075 32.300 32.500 -0.208 0.000 0.715 300 K HN 0.248 nan 8.250 nan 0.000 0.439 301 V N 1.645 121.437 119.914 -0.202 0.000 2.490 301 V HA -0.200 3.920 4.120 -0.001 0.000 0.250 301 V C 1.933 177.940 176.094 -0.146 0.000 1.061 301 V CA 1.379 63.611 62.300 -0.113 0.000 1.064 301 V CB -0.326 31.506 31.823 0.016 0.000 0.670 301 V HN 0.344 nan 8.190 nan 0.000 0.461 302 L N 0.244 121.340 121.223 -0.212 0.000 2.627 302 L HA 0.256 4.596 4.340 -0.001 0.000 0.233 302 L C 1.533 178.285 176.870 -0.197 0.000 1.144 302 L CA 0.550 55.266 54.840 -0.208 0.000 0.892 302 L CB -0.728 41.152 42.059 -0.298 0.000 1.039 302 L HN 0.430 nan 8.230 nan 0.000 0.442 303 A N -0.698 121.992 122.820 -0.217 0.000 2.816 303 A HA -0.299 4.021 4.320 -0.001 0.000 0.270 303 A C 0.727 178.385 177.584 0.122 0.000 1.413 303 A CA 0.932 52.953 52.037 -0.028 0.000 0.866 303 A CB -2.466 16.548 19.000 0.024 0.000 1.032 303 A HN 0.539 nan 8.150 nan 0.000 0.642 304 F N -2.353 117.553 119.950 -0.073 0.000 3.006 304 F HA -0.201 4.325 4.527 -0.001 0.000 0.289 304 F C 0.170 175.917 175.800 -0.087 0.000 0.772 304 F CA 1.225 59.176 58.000 -0.083 0.000 1.162 304 F CB -1.758 37.215 39.000 -0.044 0.000 1.382 304 F HN 0.509 nan 8.300 nan 0.000 0.406 305 D N 1.538 121.928 120.400 -0.017 0.000 2.412 305 D HA 0.461 5.101 4.640 -0.001 0.000 0.224 305 D C 1.059 177.260 176.300 -0.165 0.000 1.093 305 D CA -0.281 53.700 54.000 -0.032 0.000 0.850 305 D CB 1.123 41.922 40.800 -0.001 0.000 1.046 305 D HN 0.214 nan 8.370 nan 0.000 0.507 306 L N 0.657 121.754 121.223 -0.210 0.000 2.575 306 L HA 0.212 4.552 4.340 -0.001 0.000 0.228 306 L C 1.230 177.772 176.870 -0.548 0.000 1.075 306 L CA 0.063 54.619 54.840 -0.475 0.000 0.867 306 L CB 0.273 41.959 42.059 -0.622 0.000 1.097 306 L HN 0.240 nan 8.230 nan 0.000 0.485 307 A N 1.618 124.280 122.820 -0.264 0.000 2.797 307 A HA 0.554 4.874 4.320 -0.001 0.000 0.296 307 A C 0.368 177.948 177.584 -0.008 0.000 1.580 307 A CA 0.034 52.048 52.037 -0.038 0.000 1.277 307 A CB -0.619 18.563 19.000 0.304 0.000 1.101 307 A HN 0.224 nan 8.150 nan 0.000 0.562 308 A N 3.997 126.793 122.820 -0.040 0.000 2.330 308 A HA 0.754 5.074 4.320 -0.001 0.000 0.327 308 A C -2.850 174.725 177.584 -0.015 0.000 1.155 308 A CA -1.951 50.081 52.037 -0.009 0.000 0.803 308 A CB 0.705 19.724 19.000 0.031 0.000 1.208 308 A HN 0.468 nan 8.150 nan 0.000 0.477 309 P HA 0.175 nan 4.420 nan 0.000 0.265 309 P C 0.121 177.453 177.300 0.053 0.000 1.222 309 P CA 0.542 63.614 63.100 -0.047 0.000 0.767 309 P CB 0.738 32.436 31.700 -0.004 0.000 0.801 310 T N 0.052 114.604 114.554 -0.003 0.000 2.948 310 T HA 0.429 4.778 4.350 -0.001 0.000 0.285 310 T C 1.364 176.084 174.700 0.032 0.000 1.019 310 T CA -0.809 61.306 62.100 0.026 0.000 1.013 310 T CB 0.661 69.508 68.868 -0.034 0.000 1.117 310 T HN 0.072 nan 8.240 nan 0.000 0.533 311 I N 1.007 121.555 120.570 -0.037 0.000 2.151 311 I HA -0.237 3.933 4.170 -0.001 0.000 0.243 311 I C 2.372 178.349 176.117 -0.233 0.000 1.080 311 I CA 1.501 62.751 61.300 -0.083 0.000 1.339 311 I CB -0.588 37.353 38.000 -0.097 0.000 1.039 311 I HN 0.612 nan 8.210 nan 0.000 0.409 312 N N 0.680 119.098 118.700 -0.469 0.000 2.149 312 N HA -0.212 4.528 4.740 -0.001 0.000 0.188 312 N C 1.819 177.162 175.510 -0.278 0.000 1.019 312 N CA 1.211 54.049 53.050 -0.353 0.000 0.857 312 N CB -0.297 37.990 38.487 -0.335 0.000 0.997 312 N HN 0.463 nan 8.380 nan 0.000 0.426 313 Q N -0.984 118.658 119.800 -0.264 0.000 2.084 313 Q HA -0.050 4.289 4.340 -0.001 0.000 0.202 313 Q C 1.492 177.218 176.000 -0.457 0.000 0.978 313 Q CA 1.101 56.711 55.803 -0.322 0.000 0.844 313 Q CB -0.161 28.363 28.738 -0.357 0.000 0.898 313 Q HN 0.368 nan 8.270 nan 0.000 0.426 314 F N 0.333 120.053 119.950 -0.384 0.000 2.163 314 F HA -0.121 4.406 4.527 -0.001 0.000 0.297 314 F C 2.022 177.188 175.800 -1.057 0.000 1.094 314 F CA 0.792 58.410 58.000 -0.636 0.000 1.290 314 F CB -0.244 38.398 39.000 -0.596 0.000 1.017 314 F HN 0.008 nan 8.300 nan 0.000 0.483 315 L N -0.584 120.219 121.223 -0.701 0.000 2.079 315 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 315 L C 2.345 178.526 176.870 -1.147 0.000 1.081 315 L CA 1.613 55.856 54.840 -0.994 0.000 0.752 315 L CB -0.999 40.570 42.059 -0.817 0.000 0.896 315 L HN 0.158 nan 8.230 nan 0.000 0.433 316 T N -1.148 113.036 114.554 -0.618 0.000 2.759 316 T HA -0.193 4.156 4.350 -0.001 0.000 0.269 316 T C 1.889 176.479 174.700 -0.183 0.000 1.042 316 T CA 1.070 62.998 62.100 -0.287 0.000 1.140 316 T CB -0.063 68.722 68.868 -0.138 0.000 0.864 316 T HN 0.335 nan 8.240 nan 0.000 0.455 317 Q N -0.166 119.499 119.800 -0.225 0.000 2.096 317 Q HA -0.003 4.336 4.340 -0.001 0.000 0.197 317 Q C 2.163 178.234 176.000 0.119 0.000 0.964 317 Q CA 1.104 56.895 55.803 -0.019 0.000 0.838 317 Q CB -0.465 28.300 28.738 0.045 0.000 0.906 317 Q HN 0.561 nan 8.270 nan 0.000 0.444 318 Y N 0.138 120.305 120.300 -0.221 0.000 2.181 318 Y HA -0.156 4.393 4.550 -0.001 0.000 0.288 318 Y C 2.191 177.908 175.900 -0.306 0.000 1.146 318 Y CA 0.111 57.990 58.100 -0.368 0.000 1.164 318 Y CB -1.024 37.083 38.460 -0.589 0.000 0.982 318 Y HN 0.035 nan 8.280 nan 0.000 0.515 319 F N -0.154 119.681 119.950 -0.192 0.000 2.287 319 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 319 F C 2.149 177.966 175.800 0.029 0.000 1.069 319 F CA 0.524 58.449 58.000 -0.126 0.000 1.372 319 F CB -1.443 37.524 39.000 -0.056 0.000 1.056 319 F HN 0.064 nan 8.300 nan 0.000 0.523 320 L N -1.378 119.996 121.223 0.251 0.000 2.291 320 L HA -0.177 4.162 4.340 -0.001 0.000 0.214 320 L C 1.760 178.662 176.870 0.054 0.000 1.120 320 L CA 0.984 55.906 54.840 0.136 0.000 0.799 320 L CB -0.707 41.397 42.059 0.076 0.000 0.925 320 L HN 0.120 nan 8.230 nan 0.000 0.446 321 H N -1.456 117.651 119.070 0.062 0.000 2.539 321 H HA 0.045 4.601 4.556 -0.001 0.000 0.267 321 H C 0.937 176.339 175.328 0.123 0.000 0.982 321 H CA -0.060 56.016 56.048 0.048 0.000 1.146 321 H CB 0.046 29.794 29.762 -0.024 0.000 1.382 321 H HN 0.231 nan 8.280 nan 0.000 0.577 322 Q N 2.180 122.163 119.800 0.305 0.000 2.513 322 Q HA -0.011 4.329 4.340 -0.001 0.000 0.227 322 Q C 0.347 176.437 176.000 0.150 0.000 1.257 322 Q CA -0.303 55.685 55.803 0.309 0.000 0.915 322 Q CB 0.268 29.244 28.738 0.396 0.000 1.507 322 Q HN 0.542 nan 8.270 nan 0.000 0.543 323 Q N 2.294 122.156 119.800 0.103 0.000 1.850 323 Q HA -0.175 4.164 4.340 -0.001 0.000 0.285 323 Q C -1.185 174.838 176.000 0.039 0.000 1.057 323 Q CA 1.456 57.288 55.803 0.048 0.000 0.892 323 Q CB -1.437 27.321 28.738 0.034 0.000 1.003 323 Q HN 0.608 nan 8.270 nan 0.000 0.422 324 P HA 0.321 nan 4.420 nan 0.000 0.297 324 P C -1.447 175.867 177.300 0.024 0.000 1.331 324 P CA -0.047 63.065 63.100 0.019 0.000 0.803 324 P CB 1.256 32.961 31.700 0.009 0.000 0.929 325 A N 4.011 126.841 122.820 0.017 0.000 2.565 325 A HA 0.046 4.365 4.320 -0.001 0.000 0.237 325 A C 0.514 178.082 177.584 -0.027 0.000 1.053 325 A CA 0.246 52.284 52.037 0.000 0.000 0.755 325 A CB -0.490 18.502 19.000 -0.014 0.000 0.980 325 A HN 0.660 nan 8.150 nan 0.000 0.506 326 N N 2.007 120.678 118.700 -0.049 0.000 2.573 326 N HA 0.168 4.908 4.740 -0.001 0.000 0.262 326 N C 0.661 176.081 175.510 -0.150 0.000 1.029 326 N CA -0.488 52.516 53.050 -0.076 0.000 0.882 326 N CB 1.013 39.475 38.487 -0.041 0.000 1.204 326 N HN 0.546 nan 8.380 nan 0.000 0.519 327 C N 2.576 121.762 119.300 -0.191 0.000 2.398 327 C HA -0.121 4.338 4.460 -0.001 0.000 0.276 327 C C 2.595 177.323 174.990 -0.438 0.000 1.222 327 C CA 0.754 59.601 59.018 -0.286 0.000 1.746 327 C CB -0.509 27.069 27.740 -0.270 0.000 2.039 327 C HN 0.739 nan 8.230 nan 0.000 0.470 328 K N 0.670 120.761 120.400 -0.515 0.000 2.103 328 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 328 K C 1.873 178.418 176.600 -0.090 0.000 1.048 328 K CA 1.481 57.567 56.287 -0.335 0.000 0.930 328 K CB -0.183 32.199 32.500 -0.196 0.000 0.716 328 K HN 0.346 nan 8.250 nan 0.000 0.444 329 V N 1.654 121.525 119.914 -0.072 0.000 2.427 329 V HA -0.204 3.916 4.120 -0.001 0.000 0.248 329 V C 2.011 178.153 176.094 0.080 0.000 1.051 329 V CA 1.796 64.110 62.300 0.024 0.000 1.048 329 V CB -0.316 31.530 31.823 0.039 0.000 0.666 329 V HN 0.391 nan 8.190 nan 0.000 0.456 330 E N -0.116 120.032 120.200 -0.086 0.000 2.072 330 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 330 E C 2.379 179.061 176.600 0.138 0.000 0.985 330 E CA 1.575 57.834 56.400 -0.235 0.000 0.801 330 E CB -0.172 29.180 29.700 -0.580 0.000 0.750 330 E HN 0.524 nan 8.360 nan 0.000 0.452 331 S N 0.975 116.788 115.700 0.188 0.000 2.423 331 S HA -0.102 4.368 4.470 -0.001 0.000 0.231 331 S C 1.828 176.593 174.600 0.275 0.000 1.014 331 S CA 0.439 58.873 58.200 0.390 0.000 0.965 331 S CB -0.042 63.522 63.200 0.606 0.000 0.785 331 S HN 0.118 nan 8.310 nan 0.000 0.495 332 L N 1.843 123.174 121.223 0.180 0.000 2.131 332 L HA 0.243 4.582 4.340 -0.001 0.000 0.206 332 L C 2.279 179.209 176.870 0.100 0.000 1.087 332 L CA 1.404 56.314 54.840 0.115 0.000 0.767 332 L CB -1.057 41.054 42.059 0.086 0.000 0.917 332 L HN 0.212 nan 8.230 nan 0.000 0.441 333 A N -0.600 122.346 122.820 0.210 0.000 1.902 333 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 333 A C 2.287 179.963 177.584 0.153 0.000 1.181 333 A CA 2.043 54.240 52.037 0.266 0.000 0.623 333 A CB -0.510 18.843 19.000 0.588 0.000 0.818 333 A HN 0.483 nan 8.150 nan 0.000 0.443 334 M N -1.968 117.747 119.600 0.192 0.000 2.086 334 M HA -0.098 4.382 4.480 -0.001 0.000 0.261 334 M C 2.196 178.384 176.300 -0.186 0.000 1.067 334 M CA 1.708 57.071 55.300 0.105 0.000 1.116 334 M CB -0.567 32.197 32.600 0.274 0.000 1.348 334 M HN 0.572 nan 8.290 nan 0.000 0.407 335 F N 1.631 121.163 119.950 -0.696 0.000 2.095 335 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 335 F C 1.904 177.365 175.800 -0.565 0.000 1.104 335 F CA 1.666 58.976 58.000 -1.149 0.000 1.232 335 F CB -0.553 37.781 39.000 -1.111 0.000 0.987 335 F HN -0.005 nan 8.300 nan 0.000 0.475 336 L N -0.125 120.749 121.223 -0.582 0.000 2.046 336 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 336 L C 2.859 179.469 176.870 -0.434 0.000 1.077 336 L CA 1.303 55.793 54.840 -0.583 0.000 0.747 336 L CB -1.683 40.165 42.059 -0.352 0.000 0.896 336 L HN 0.341 nan 8.230 nan 0.000 0.432 337 G N -0.400 108.251 108.800 -0.250 0.000 2.440 337 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 337 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 337 G C 1.453 176.273 174.900 -0.134 0.000 1.154 337 G CA 0.649 45.673 45.100 -0.127 0.000 0.767 337 G HN 0.405 nan 8.290 nan 0.000 0.552 338 E N -0.372 119.709 120.200 -0.198 0.000 2.072 338 E HA -0.067 4.283 4.350 -0.001 0.000 0.191 338 E C 2.512 178.912 176.600 -0.333 0.000 0.985 338 E CA 0.415 56.676 56.400 -0.232 0.000 0.801 338 E CB -0.150 29.457 29.700 -0.156 0.000 0.750 338 E HN 0.232 nan 8.360 nan 0.000 0.452 339 L N 1.160 122.085 121.223 -0.498 0.000 2.081 339 L HA -0.230 4.109 4.340 -0.001 0.000 0.212 339 L C 2.558 179.156 176.870 -0.453 0.000 1.080 339 L CA 1.977 56.516 54.840 -0.502 0.000 0.754 339 L CB -1.006 40.675 42.059 -0.629 0.000 0.893 339 L HN 0.143 nan 8.230 nan 0.000 0.433 340 S N -1.277 114.090 115.700 -0.555 0.000 2.419 340 S HA -0.151 4.319 4.470 -0.001 0.000 0.233 340 S C 1.962 176.381 174.600 -0.301 0.000 1.016 340 S CA 0.948 58.688 58.200 -0.766 0.000 0.974 340 S CB -0.772 61.910 63.200 -0.864 0.000 0.786 340 S HN 0.466 nan 8.310 nan 0.000 0.492 341 L N 0.697 121.794 121.223 -0.209 0.000 2.275 341 L HA -0.004 4.336 4.340 -0.001 0.000 0.215 341 L C 2.317 179.159 176.870 -0.046 0.000 1.119 341 L CA 0.509 55.286 54.840 -0.105 0.000 0.790 341 L CB -0.672 41.283 42.059 -0.174 0.000 0.919 341 L HN 0.305 nan 8.230 nan 0.000 0.443 342 I N -0.559 119.965 120.570 -0.078 0.000 2.233 342 I HA -0.122 4.047 4.170 -0.001 0.000 0.243 342 I C 0.507 176.668 176.117 0.074 0.000 1.093 342 I CA 1.171 62.460 61.300 -0.018 0.000 1.380 342 I CB -0.660 37.275 38.000 -0.109 0.000 1.067 342 I HN 0.211 nan 8.210 nan 0.000 0.413 343 D N 1.818 122.292 120.400 0.125 0.000 2.467 343 D HA 0.344 4.983 4.640 -0.001 0.000 0.220 343 D C 1.145 177.574 176.300 0.216 0.000 1.103 343 D CA 0.021 54.148 54.000 0.212 0.000 0.886 343 D CB 1.950 42.934 40.800 0.307 0.000 1.025 343 D HN 0.044 nan 8.370 nan 0.000 0.514 344 A N 2.508 125.393 122.820 0.108 0.000 1.972 344 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 344 A C 0.998 178.575 177.584 -0.013 0.000 1.169 344 A CA 1.082 53.146 52.037 0.045 0.000 0.635 344 A CB 0.058 19.034 19.000 -0.041 0.000 0.810 344 A HN 0.379 nan 8.150 nan 0.000 0.446 345 D N -1.252 119.135 120.400 -0.022 0.000 2.349 345 D HA 0.385 5.025 4.640 -0.001 0.000 0.232 345 D C -1.804 174.445 176.300 -0.085 0.000 1.071 345 D CA -2.003 51.947 54.000 -0.082 0.000 0.832 345 D CB 1.616 42.371 40.800 -0.075 0.000 1.086 345 D HN 0.082 nan 8.370 nan 0.000 0.504 346 P HA 0.011 nan 4.420 nan 0.000 0.264 346 P C 0.696 177.774 177.300 -0.369 0.000 1.259 346 P CA 0.078 62.984 63.100 -0.324 0.000 0.841 346 P CB 0.182 31.678 31.700 -0.339 0.000 1.232 347 Y N 0.103 120.446 120.300 0.071 0.000 2.365 347 Y HA -0.140 4.409 4.550 -0.001 0.000 0.287 347 Y C 2.179 178.106 175.900 0.044 0.000 1.162 347 Y CA 0.648 58.829 58.100 0.136 0.000 1.260 347 Y CB -1.324 37.204 38.460 0.115 0.000 0.976 347 Y HN -0.098 nan 8.280 nan 0.000 0.548 348 L N 0.384 121.626 121.223 0.032 0.000 2.353 348 L HA -0.165 4.175 4.340 -0.001 0.000 0.220 348 L C 1.805 178.612 176.870 -0.104 0.000 1.133 348 L CA 1.484 56.322 54.840 -0.004 0.000 0.798 348 L CB -0.598 41.434 42.059 -0.044 0.000 0.922 348 L HN 0.147 nan 8.230 nan 0.000 0.445 349 K N -1.763 118.465 120.400 -0.288 0.000 2.439 349 K HA -0.048 4.272 4.320 -0.001 0.000 0.197 349 K C -0.417 175.823 176.600 -0.601 0.000 1.041 349 K CA 0.430 56.414 56.287 -0.504 0.000 0.970 349 K CB 0.020 32.059 32.500 -0.769 0.000 0.773 349 K HN 0.144 nan 8.250 nan 0.000 0.479 350 Y N 0.292 120.579 120.300 -0.022 0.000 2.487 350 Y HA 0.334 4.884 4.550 -0.000 0.000 0.337 350 Y C 0.313 176.206 175.900 -0.012 0.000 1.076 350 Y CA -1.239 56.845 58.100 -0.026 0.000 1.115 350 Y CB 0.900 39.359 38.460 -0.002 0.000 1.235 350 Y HN -0.227 nan 8.280 nan 0.000 0.468 351 L N 3.882 125.179 121.223 0.123 0.000 2.418 351 L HA 0.235 4.574 4.340 -0.001 0.000 0.265 351 L C -1.506 175.372 176.870 0.013 0.000 1.143 351 L CA -1.583 53.282 54.840 0.042 0.000 0.809 351 L CB 0.884 42.939 42.059 -0.006 0.000 1.124 351 L HN 0.462 nan 8.230 nan 0.000 0.456 352 P HA -0.193 nan 4.420 nan 0.000 0.216 352 P C 1.529 178.691 177.300 -0.230 0.000 1.150 352 P CA 1.465 64.558 63.100 -0.013 0.000 0.843 352 P CB 0.170 31.956 31.700 0.143 0.000 0.787 353 S N -1.417 113.871 115.700 -0.687 0.000 2.382 353 S HA -0.124 4.346 4.470 -0.001 0.000 0.228 353 S C 1.980 176.566 174.600 -0.024 0.000 1.027 353 S CA 1.449 59.131 58.200 -0.863 0.000 0.991 353 S CB -1.715 60.837 63.200 -1.081 0.000 0.823 353 S HN -0.037 nan 8.310 nan 0.000 0.469 354 V N 2.344 122.242 119.914 -0.028 0.000 2.307 354 V HA -0.086 4.034 4.120 -0.001 0.000 0.245 354 V C 2.471 178.492 176.094 -0.123 0.000 1.045 354 V CA 1.747 63.981 62.300 -0.110 0.000 1.024 354 V CB -0.760 30.939 31.823 -0.205 0.000 0.651 354 V HN 0.496 nan 8.190 nan 0.000 0.449 355 I N 0.553 121.079 120.570 -0.073 0.000 2.315 355 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 355 I C 2.659 178.765 176.117 -0.019 0.000 1.117 355 I CA 1.369 62.629 61.300 -0.066 0.000 1.404 355 I CB -0.608 37.389 38.000 -0.006 0.000 1.071 355 I HN 0.284 nan 8.210 nan 0.000 0.419 356 A N 0.901 123.742 122.820 0.035 0.000 1.933 356 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 356 A C 2.557 180.352 177.584 0.352 0.000 1.175 356 A CA 1.763 53.875 52.037 0.125 0.000 0.628 356 A CB -0.685 18.321 19.000 0.011 0.000 0.814 356 A HN 0.421 nan 8.150 nan 0.000 0.444 357 A N -0.106 122.900 122.820 0.309 0.000 1.873 357 A HA 0.198 4.518 4.320 -0.001 0.000 0.215 357 A C 2.514 179.965 177.584 -0.222 0.000 1.186 357 A CA 1.999 53.971 52.037 -0.108 0.000 0.616 357 A CB -1.036 17.637 19.000 -0.544 0.000 0.823 357 A HN 1.025 nan 8.150 nan 0.000 0.442 358 A N -0.136 122.572 122.820 -0.186 0.000 1.902 358 A HA 0.166 4.486 4.320 -0.001 0.000 0.217 358 A C 2.493 180.089 177.584 0.020 0.000 1.181 358 A CA 2.085 54.036 52.037 -0.144 0.000 0.623 358 A CB -0.989 17.898 19.000 -0.190 0.000 0.818 358 A HN 1.043 nan 8.150 nan 0.000 0.443 359 A N -1.301 121.553 122.820 0.057 0.000 1.902 359 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 359 A C 2.025 179.760 177.584 0.252 0.000 1.181 359 A CA 1.647 53.741 52.037 0.095 0.000 0.623 359 A CB -0.650 18.385 19.000 0.059 0.000 0.818 359 A HN 0.590 nan 8.150 nan 0.000 0.443 360 F N 0.276 120.351 119.950 0.208 0.000 2.113 360 F HA -0.093 4.434 4.527 -0.001 0.000 0.297 360 F C 2.191 178.177 175.800 0.309 0.000 1.103 360 F CA 1.810 60.017 58.000 0.345 0.000 1.248 360 F CB -1.000 38.328 39.000 0.546 0.000 0.999 360 F HN 0.527 nan 8.300 nan 0.000 0.475 361 H N -0.185 118.971 119.070 0.144 0.000 2.289 361 H HA -0.203 4.353 4.556 -0.001 0.000 0.296 361 H C 2.147 177.482 175.328 0.012 0.000 1.091 361 H CA 2.529 58.590 56.048 0.022 0.000 1.274 361 H CB -0.733 29.013 29.762 -0.026 0.000 1.364 361 H HN 0.269 nan 8.280 nan 0.000 0.490 362 L N 0.469 121.671 121.223 -0.035 0.000 2.042 362 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 362 L C 2.485 179.361 176.870 0.009 0.000 1.076 362 L CA 2.082 56.910 54.840 -0.021 0.000 0.749 362 L CB -1.413 40.698 42.059 0.087 0.000 0.893 362 L HN 0.472 nan 8.230 nan 0.000 0.432 363 A N -0.840 121.992 122.820 0.020 0.000 1.898 363 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 363 A C 2.296 179.869 177.584 -0.019 0.000 1.181 363 A CA 1.752 53.815 52.037 0.044 0.000 0.620 363 A CB -0.801 18.281 19.000 0.136 0.000 0.819 363 A HN 0.469 nan 8.150 nan 0.000 0.442 364 L N -2.179 118.958 121.223 -0.142 0.000 1.989 364 L HA -0.227 4.112 4.340 -0.001 0.000 0.211 364 L C 2.599 179.395 176.870 -0.124 0.000 1.071 364 L CA 2.061 56.781 54.840 -0.201 0.000 0.749 364 L CB -0.618 41.214 42.059 -0.379 0.000 0.890 364 L HN 0.585 nan 8.230 nan 0.000 0.431 365 Y N 0.695 120.811 120.300 -0.307 0.000 2.145 365 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 365 Y C 2.709 178.545 175.900 -0.108 0.000 1.145 365 Y CA 2.271 60.223 58.100 -0.248 0.000 1.148 365 Y CB -0.479 37.739 38.460 -0.403 0.000 0.981 365 Y HN 0.110 nan 8.280 nan 0.000 0.507 366 T N -0.811 113.776 114.554 0.054 0.000 2.788 366 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 366 T C 1.946 176.635 174.700 -0.019 0.000 1.044 366 T CA 1.711 63.846 62.100 0.057 0.000 1.139 366 T CB -0.600 68.398 68.868 0.217 0.000 0.867 366 T HN 0.201 nan 8.240 nan 0.000 0.454 367 V N 1.422 121.319 119.914 -0.027 0.000 2.599 367 V HA -0.010 4.110 4.120 -0.001 0.000 0.245 367 V C 2.715 178.766 176.094 -0.072 0.000 1.046 367 V CA 1.793 64.073 62.300 -0.034 0.000 1.065 367 V CB -0.391 31.421 31.823 -0.017 0.000 0.703 367 V HN 0.698 nan 8.190 nan 0.000 0.464 368 T N -4.063 110.430 114.554 -0.101 0.000 2.959 368 T HA 0.369 4.718 4.350 -0.001 0.000 0.254 368 T C 1.560 176.169 174.700 -0.151 0.000 1.003 368 T CA 1.076 63.113 62.100 -0.104 0.000 0.950 368 T CB 1.048 69.871 68.868 -0.075 0.000 1.090 368 T HN 0.883 nan 8.240 nan 0.000 0.503 369 G N 1.270 109.914 108.800 -0.260 0.000 2.176 369 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.253 369 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.253 369 G C -0.078 174.710 174.900 -0.187 0.000 0.979 369 G CA 0.206 45.071 45.100 -0.393 0.000 0.641 369 G HN 0.707 nan 8.290 nan 0.000 0.530 370 Q N 0.295 120.045 119.800 -0.083 0.000 2.317 370 Q HA 0.689 5.028 4.340 -0.001 0.000 0.229 370 Q C 0.127 176.179 176.000 0.086 0.000 0.984 370 Q CA 0.093 55.903 55.803 0.011 0.000 0.911 370 Q CB 1.263 29.986 28.738 -0.025 0.000 1.217 370 Q HN 0.274 nan 8.270 nan 0.000 0.501 371 S N -0.378 115.410 115.700 0.148 0.000 2.726 371 S HA 0.297 4.767 4.470 -0.001 0.000 0.308 371 S C -1.264 173.519 174.600 0.305 0.000 1.115 371 S CA -0.849 57.529 58.200 0.296 0.000 0.965 371 S CB 0.678 64.112 63.200 0.391 0.000 1.145 371 S HN 0.626 nan 8.310 nan 0.000 0.532 372 W N 3.550 125.022 121.300 0.286 0.000 2.549 372 W HA 0.013 4.672 4.660 -0.001 0.000 0.343 372 W C -2.717 173.836 176.519 0.056 0.000 1.278 372 W CA -0.779 56.633 57.345 0.112 0.000 1.277 372 W CB -0.131 29.351 29.460 0.037 0.000 1.249 372 W HN 0.326 nan 8.180 nan 0.000 0.572 373 P HA -0.120 nan 4.420 nan 0.000 0.266 373 P C 0.544 177.608 177.300 -0.395 0.000 1.195 373 P CA 0.482 63.412 63.100 -0.283 0.000 0.768 373 P CB 0.773 32.344 31.700 -0.216 0.000 0.838 374 E N 2.671 122.764 120.200 -0.178 0.000 2.110 374 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 374 E C 1.654 178.160 176.600 -0.157 0.000 0.988 374 E CA 2.200 58.522 56.400 -0.130 0.000 0.804 374 E CB -0.649 29.021 29.700 -0.051 0.000 0.745 374 E HN 0.433 nan 8.360 nan 0.000 0.458 375 S N -0.118 115.512 115.700 -0.116 0.000 2.383 375 S HA -0.158 4.312 4.470 -0.001 0.000 0.229 375 S C 1.871 176.342 174.600 -0.216 0.000 1.030 375 S CA 1.090 59.274 58.200 -0.027 0.000 1.002 375 S CB -0.382 62.936 63.200 0.197 0.000 0.829 375 S HN 0.227 nan 8.310 nan 0.000 0.467 376 L N 1.529 122.421 121.223 -0.551 0.000 2.109 376 L HA 0.157 4.497 4.340 -0.001 0.000 0.207 376 L C 2.675 179.191 176.870 -0.590 0.000 1.086 376 L CA 0.844 55.124 54.840 -0.935 0.000 0.760 376 L CB -1.306 39.722 42.059 -1.719 0.000 0.910 376 L HN 0.245 nan 8.230 nan 0.000 0.437 377 V N -0.497 119.144 119.914 -0.456 0.000 2.332 377 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 377 V C 2.631 178.703 176.094 -0.036 0.000 1.055 377 V CA 1.322 63.595 62.300 -0.046 0.000 1.038 377 V CB -0.512 31.318 31.823 0.012 0.000 0.651 377 V HN 0.462 nan 8.190 nan 0.000 0.450 378 Q N 0.136 119.881 119.800 -0.092 0.000 2.046 378 Q HA -0.192 4.148 4.340 -0.001 0.000 0.200 378 Q C 2.265 178.222 176.000 -0.073 0.000 0.975 378 Q CA 1.784 57.555 55.803 -0.053 0.000 0.836 378 Q CB -0.430 28.284 28.738 -0.041 0.000 0.896 378 Q HN 0.663 nan 8.270 nan 0.000 0.428 379 K N 0.459 120.774 120.400 -0.143 0.000 2.057 379 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 379 K C 2.085 178.552 176.600 -0.221 0.000 1.049 379 K CA 1.858 58.033 56.287 -0.187 0.000 0.931 379 K CB 0.002 32.335 32.500 -0.277 0.000 0.714 379 K HN 0.347 nan 8.250 nan 0.000 0.440 380 T N -4.075 110.338 114.554 -0.235 0.000 3.031 380 T HA 0.181 4.531 4.350 -0.001 0.000 0.254 380 T C 1.455 176.021 174.700 -0.224 0.000 1.060 380 T CA 0.722 62.663 62.100 -0.265 0.000 1.135 380 T CB 0.196 68.828 68.868 -0.392 0.000 0.896 380 T HN 0.407 nan 8.240 nan 0.000 0.472 381 G N 0.573 109.354 108.800 -0.032 0.000 2.157 381 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.248 381 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.248 381 G C -0.249 174.831 174.900 0.299 0.000 0.979 381 G CA 0.157 45.320 45.100 0.105 0.000 0.650 381 G HN 0.576 nan 8.290 nan 0.000 0.529 382 Y N 1.583 121.977 120.300 0.157 0.000 2.334 382 Y HA 0.674 5.223 4.550 -0.001 0.000 0.328 382 Y C 1.091 177.109 175.900 0.196 0.000 1.130 382 Y CA -0.916 57.248 58.100 0.106 0.000 1.163 382 Y CB 1.418 39.889 38.460 0.020 0.000 1.207 382 Y HN 0.368 nan 8.280 nan 0.000 0.471 383 T N -1.267 113.405 114.554 0.196 0.000 2.907 383 T HA 0.481 4.830 4.350 -0.001 0.000 0.290 383 T C 0.864 175.522 174.700 -0.070 0.000 1.066 383 T CA -0.930 61.253 62.100 0.139 0.000 1.012 383 T CB 1.046 69.965 68.868 0.085 0.000 1.184 383 T HN 0.516 nan 8.240 nan 0.000 0.522 384 L N 0.387 121.560 121.223 -0.084 0.000 2.353 384 L HA -0.043 4.297 4.340 -0.001 0.000 0.220 384 L C 2.915 179.665 176.870 -0.201 0.000 1.133 384 L CA 1.258 55.952 54.840 -0.243 0.000 0.798 384 L CB -0.370 41.544 42.059 -0.242 0.000 0.922 384 L HN 0.821 nan 8.230 nan 0.000 0.445 385 E N 0.439 120.567 120.200 -0.119 0.000 2.028 385 E HA -0.199 4.151 4.350 -0.001 0.000 0.190 385 E C 2.094 178.622 176.600 -0.122 0.000 0.984 385 E CA 2.032 58.372 56.400 -0.100 0.000 0.800 385 E CB 0.000 29.667 29.700 -0.055 0.000 0.758 385 E HN 0.502 nan 8.360 nan 0.000 0.448 386 T N -0.635 113.845 114.554 -0.123 0.000 2.915 386 T HA -0.046 4.303 4.350 -0.001 0.000 0.269 386 T C 2.107 176.658 174.700 -0.247 0.000 1.071 386 T CA 0.911 62.915 62.100 -0.159 0.000 1.132 386 T CB -0.320 68.460 68.868 -0.147 0.000 0.878 386 T HN 0.139 nan 8.240 nan 0.000 0.479 387 L N 0.062 121.107 121.223 -0.298 0.000 2.558 387 L HA 0.256 4.596 4.340 -0.001 0.000 0.225 387 L C 2.808 179.495 176.870 -0.305 0.000 1.128 387 L CA 0.312 54.927 54.840 -0.375 0.000 0.868 387 L CB -0.428 41.328 42.059 -0.504 0.000 1.006 387 L HN 0.242 nan 8.230 nan 0.000 0.454 388 K N 1.207 121.467 120.400 -0.233 0.000 2.044 388 K HA -0.185 4.134 4.320 -0.001 0.000 0.210 388 K C -0.458 176.056 176.600 -0.143 0.000 1.049 388 K CA 1.630 57.808 56.287 -0.180 0.000 0.927 388 K CB -0.701 31.718 32.500 -0.135 0.000 0.713 388 K HN 0.167 nan 8.250 nan 0.000 0.443 389 P HA -0.173 nan 4.420 nan 0.000 0.214 389 P C 1.588 178.818 177.300 -0.117 0.000 1.163 389 P CA 1.137 64.209 63.100 -0.048 0.000 0.883 389 P CB -0.089 31.638 31.700 0.044 0.000 0.788 390 C N -1.299 117.779 119.300 -0.369 0.000 2.425 390 C HA -0.058 4.402 4.460 -0.001 0.000 0.277 390 C C 2.595 177.404 174.990 -0.302 0.000 1.280 390 C CA 0.521 59.102 59.018 -0.729 0.000 1.744 390 C CB -1.944 25.157 27.740 -1.064 0.000 1.989 390 C HN 0.098 nan 8.230 nan 0.000 0.491 391 L N 0.142 121.231 121.223 -0.223 0.000 2.093 391 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 391 L C 2.539 179.405 176.870 -0.007 0.000 1.085 391 L CA 1.284 56.057 54.840 -0.113 0.000 0.755 391 L CB -0.362 41.597 42.059 -0.165 0.000 0.904 391 L HN 0.419 nan 8.230 nan 0.000 0.435 392 L N -1.023 120.189 121.223 -0.019 0.000 2.027 392 L HA -0.218 4.121 4.340 -0.001 0.000 0.206 392 L C 2.228 179.150 176.870 0.087 0.000 1.074 392 L CA 1.133 56.004 54.840 0.052 0.000 0.745 392 L CB -0.727 41.341 42.059 0.014 0.000 0.898 392 L HN 0.274 nan 8.230 nan 0.000 0.433 393 D N 0.270 120.696 120.400 0.044 0.000 2.084 393 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 393 D C 2.137 178.554 176.300 0.194 0.000 0.990 393 D CA 1.207 55.248 54.000 0.068 0.000 0.826 393 D CB -0.086 40.700 40.800 -0.024 0.000 0.971 393 D HN 0.094 nan 8.370 nan 0.000 0.453 394 L N 0.595 121.946 121.223 0.213 0.000 2.131 394 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 394 L C 2.187 179.195 176.870 0.230 0.000 1.092 394 L CA 1.618 56.584 54.840 0.211 0.000 0.759 394 L CB -0.605 41.503 42.059 0.082 0.000 0.903 394 L HN 0.211 nan 8.230 nan 0.000 0.435 395 H N -1.592 117.548 119.070 0.117 0.000 2.321 395 H HA -0.149 4.407 4.556 -0.001 0.000 0.300 395 H C 1.951 177.360 175.328 0.136 0.000 1.087 395 H CA 1.391 57.526 56.048 0.144 0.000 1.319 395 H CB 0.471 30.282 29.762 0.081 0.000 1.379 395 H HN 0.341 nan 8.280 nan 0.000 0.501 396 Q N 0.077 119.887 119.800 0.015 0.000 2.061 396 Q HA -0.109 4.231 4.340 -0.001 0.000 0.204 396 Q C 2.398 178.418 176.000 0.034 0.000 0.984 396 Q CA 1.794 57.570 55.803 -0.044 0.000 0.846 396 Q CB -0.901 27.845 28.738 0.013 0.000 0.902 396 Q HN 0.494 nan 8.270 nan 0.000 0.421 397 T N 1.140 115.769 114.554 0.125 0.000 2.665 397 T HA -0.198 4.152 4.350 -0.001 0.000 0.268 397 T C 1.582 176.371 174.700 0.148 0.000 1.035 397 T CA 1.585 63.773 62.100 0.147 0.000 1.151 397 T CB -0.507 68.462 68.868 0.168 0.000 0.862 397 T HN 0.275 nan 8.240 nan 0.000 0.438 398 Y N 1.734 122.032 120.300 -0.004 0.000 2.181 398 Y HA -0.032 4.517 4.550 -0.001 0.000 0.288 398 Y C 2.034 177.955 175.900 0.035 0.000 1.146 398 Y CA 0.724 58.836 58.100 0.019 0.000 1.164 398 Y CB -0.893 37.611 38.460 0.073 0.000 0.982 398 Y HN 0.182 nan 8.280 nan 0.000 0.515 399 L N -0.366 120.821 121.223 -0.060 0.000 2.056 399 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 399 L C 2.465 179.308 176.870 -0.045 0.000 1.078 399 L CA 1.533 56.267 54.840 -0.177 0.000 0.749 399 L CB -0.367 41.538 42.059 -0.257 0.000 0.901 399 L HN 0.051 nan 8.230 nan 0.000 0.433 400 R N -0.447 120.065 120.500 0.019 0.000 2.275 400 R HA 0.060 4.400 4.340 -0.001 0.000 0.199 400 R C 2.345 178.718 176.300 0.122 0.000 0.989 400 R CA 0.596 56.734 56.100 0.062 0.000 1.016 400 R CB -0.306 30.038 30.300 0.074 0.000 0.918 400 R HN 0.281 nan 8.270 nan 0.000 0.473 401 A N 2.680 125.589 122.820 0.149 0.000 1.929 401 A HA -0.178 4.141 4.320 -0.001 0.000 0.221 401 A C -0.382 177.313 177.584 0.186 0.000 1.211 401 A CA 1.589 53.734 52.037 0.181 0.000 0.657 401 A CB -1.476 17.671 19.000 0.246 0.000 0.827 401 A HN 0.176 nan 8.150 nan 0.000 0.462 402 P HA -0.098 nan 4.420 nan 0.000 0.225 402 P C 1.078 178.444 177.300 0.110 0.000 1.148 402 P CA 1.021 64.196 63.100 0.125 0.000 0.779 402 P CB 0.090 31.844 31.700 0.090 0.000 0.780 403 Q N -2.747 117.119 119.800 0.110 0.000 2.352 403 Q HA 0.020 4.359 4.340 -0.001 0.000 0.212 403 Q C 0.720 176.777 176.000 0.095 0.000 0.888 403 Q CA 0.174 56.026 55.803 0.081 0.000 0.934 403 Q CB -0.421 28.347 28.738 0.049 0.000 1.093 403 Q HN 0.470 nan 8.270 nan 0.000 0.523 404 H N 0.736 119.836 119.070 0.051 0.000 2.972 404 H HA 0.075 4.631 4.556 -0.001 0.000 0.343 404 H C 0.974 176.331 175.328 0.049 0.000 1.054 404 H CA 0.810 56.888 56.048 0.050 0.000 1.412 404 H CB 1.109 30.905 29.762 0.056 0.000 1.385 404 H HN 0.139 nan 8.280 nan 0.000 0.600 405 A N 4.758 127.531 122.820 -0.078 0.000 1.908 405 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 405 A C 0.981 178.675 177.584 0.182 0.000 1.181 405 A CA 1.110 53.172 52.037 0.042 0.000 0.627 405 A CB -0.097 18.879 19.000 -0.039 0.000 0.818 405 A HN 0.697 nan 8.150 nan 0.000 0.445 406 Q N -0.141 119.887 119.800 0.381 0.000 2.267 406 Q HA 0.413 4.753 4.340 -0.001 0.000 0.255 406 Q C 0.135 176.251 176.000 0.194 0.000 0.923 406 Q CA 0.131 56.086 55.803 0.253 0.000 0.925 406 Q CB 1.226 30.096 28.738 0.220 0.000 1.195 406 Q HN 0.403 nan 8.270 nan 0.000 0.417 407 Q N 0.607 120.491 119.800 0.141 0.000 2.149 407 Q HA 0.203 4.543 4.340 -0.001 0.000 0.221 407 Q C 0.550 176.623 176.000 0.121 0.000 0.807 407 Q CA 0.044 55.924 55.803 0.129 0.000 1.000 407 Q CB 0.924 29.733 28.738 0.119 0.000 1.157 407 Q HN 0.551 nan 8.270 nan 0.000 0.487 408 S N 0.847 116.611 115.700 0.108 0.000 2.399 408 S HA -0.032 4.438 4.470 -0.001 0.000 0.231 408 S C 1.917 176.596 174.600 0.131 0.000 1.022 408 S CA 0.855 59.115 58.200 0.100 0.000 0.983 408 S CB 0.022 63.271 63.200 0.081 0.000 0.803 408 S HN 0.342 nan 8.310 nan 0.000 0.480 409 I N 1.042 121.706 120.570 0.156 0.000 2.233 409 I HA -0.138 4.031 4.170 -0.001 0.000 0.243 409 I C 2.667 179.057 176.117 0.455 0.000 1.093 409 I CA 1.001 62.466 61.300 0.275 0.000 1.380 409 I CB -0.335 37.750 38.000 0.142 0.000 1.067 409 I HN 0.143 nan 8.210 nan 0.000 0.413 410 R N 0.764 121.513 120.500 0.415 0.000 2.096 410 R HA -0.193 4.147 4.340 -0.001 0.000 0.240 410 R C 2.271 178.679 176.300 0.180 0.000 1.139 410 R CA 1.519 57.830 56.100 0.352 0.000 0.952 410 R CB -0.359 30.101 30.300 0.267 0.000 0.854 410 R HN 0.375 nan 8.270 nan 0.000 0.436 411 E N 0.698 120.988 120.200 0.151 0.000 2.085 411 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 411 E C 1.827 178.476 176.600 0.081 0.000 0.994 411 E CA 1.065 57.521 56.400 0.094 0.000 0.801 411 E CB -0.194 29.552 29.700 0.077 0.000 0.743 411 E HN 0.329 nan 8.360 nan 0.000 0.453 412 K N 0.199 120.661 120.400 0.104 0.000 2.032 412 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 412 K C 1.627 178.198 176.600 -0.049 0.000 1.048 412 K CA 1.245 57.549 56.287 0.029 0.000 0.927 412 K CB -0.207 32.300 32.500 0.012 0.000 0.712 412 K HN 0.097 nan 8.250 nan 0.000 0.441 413 Y N 0.892 121.199 120.300 0.011 0.000 2.553 413 Y HA 0.057 4.607 4.550 -0.001 0.000 0.303 413 Y C 1.523 177.394 175.900 -0.049 0.000 1.194 413 Y CA 0.503 58.565 58.100 -0.065 0.000 1.305 413 Y CB 0.287 38.525 38.460 -0.370 0.000 1.045 413 Y HN 0.043 nan 8.280 nan 0.000 0.514 414 K N 0.056 120.486 120.400 0.050 0.000 2.305 414 K HA -0.055 4.265 4.320 -0.001 0.000 0.199 414 K C 0.839 177.451 176.600 0.020 0.000 1.047 414 K CA 0.064 56.364 56.287 0.023 0.000 0.976 414 K CB 0.089 32.600 32.500 0.019 0.000 0.765 414 K HN 0.248 nan 8.250 nan 0.000 0.474 415 N N 0.512 119.222 118.700 0.017 0.000 2.467 415 N HA -0.045 4.694 4.740 -0.001 0.000 0.262 415 N C 0.715 176.175 175.510 -0.083 0.000 1.234 415 N CA 0.111 53.139 53.050 -0.037 0.000 0.952 415 N CB 1.198 39.642 38.487 -0.070 0.000 1.158 415 N HN -0.051 nan 8.380 nan 0.000 0.463 416 S N 2.372 117.998 115.700 -0.123 0.000 2.402 416 S HA -0.217 4.253 4.470 -0.001 0.000 0.233 416 S C 1.701 176.085 174.600 -0.361 0.000 1.030 416 S CA 1.108 59.199 58.200 -0.182 0.000 1.003 416 S CB -0.220 62.898 63.200 -0.138 0.000 0.813 416 S HN 0.734 nan 8.310 nan 0.000 0.477 417 K N 0.615 120.775 120.400 -0.400 0.000 2.074 417 K HA -0.145 4.175 4.320 -0.001 0.000 0.209 417 K C 0.616 176.764 176.600 -0.753 0.000 1.048 417 K CA 1.452 57.373 56.287 -0.610 0.000 0.926 417 K CB -0.209 31.830 32.500 -0.769 0.000 0.713 417 K HN 0.495 nan 8.250 nan 0.000 0.444 418 Y N 0.141 120.275 120.300 -0.276 0.000 2.625 418 Y HA 0.166 4.716 4.550 -0.001 0.000 0.285 418 Y C -0.496 175.432 175.900 0.047 0.000 1.168 418 Y CA -0.252 57.803 58.100 -0.075 0.000 1.250 418 Y CB -0.387 38.025 38.460 -0.080 0.000 1.130 418 Y HN 0.222 nan 8.280 nan 0.000 0.526 419 H N -1.714 117.413 119.070 0.094 0.000 2.822 419 H HA -0.195 4.360 4.556 -0.001 0.000 0.295 419 H C 1.761 177.126 175.328 0.062 0.000 1.151 419 H CA 0.662 56.748 56.048 0.063 0.000 1.151 419 H CB -1.591 28.212 29.762 0.069 0.000 1.343 419 H HN 0.523 nan 8.280 nan 0.000 0.382 420 G N -0.233 108.633 108.800 0.110 0.000 2.321 420 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.287 420 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.287 420 G C 1.315 176.251 174.900 0.060 0.000 1.018 420 G CA 1.189 46.332 45.100 0.071 0.000 0.855 420 G HN 1.224 nan 8.290 nan 0.000 0.507 421 V N -1.673 118.301 119.914 0.101 0.000 2.688 421 V HA -0.142 3.977 4.120 -0.001 0.000 0.256 421 V C 2.638 178.633 176.094 -0.164 0.000 1.084 421 V CA 2.666 64.981 62.300 0.025 0.000 1.103 421 V CB -0.735 31.139 31.823 0.084 0.000 0.688 421 V HN 1.159 nan 8.190 nan 0.000 0.480 422 S N 0.483 115.973 115.700 -0.350 0.000 2.515 422 S HA 0.105 4.575 4.470 -0.001 0.000 0.231 422 S C 1.633 176.146 174.600 -0.144 0.000 0.987 422 S CA 1.359 59.211 58.200 -0.579 0.000 0.936 422 S CB -0.635 62.192 63.200 -0.622 0.000 0.766 422 S HN 0.636 nan 8.310 nan 0.000 0.528 423 L N 0.652 121.843 121.223 -0.055 0.000 2.592 423 L HA 0.367 4.707 4.340 -0.001 0.000 0.227 423 L C 0.526 177.419 176.870 0.038 0.000 1.127 423 L CA -0.131 54.714 54.840 0.008 0.000 0.884 423 L CB -0.266 41.800 42.059 0.011 0.000 1.065 423 L HN 0.233 nan 8.230 nan 0.000 0.457 424 L N 0.422 121.682 121.223 0.061 0.000 2.464 424 L HA 0.105 4.444 4.340 -0.001 0.000 0.264 424 L C 0.253 177.182 176.870 0.097 0.000 1.199 424 L CA -0.158 54.736 54.840 0.089 0.000 0.818 424 L CB 0.225 42.362 42.059 0.131 0.000 1.102 424 L HN 0.178 nan 8.230 nan 0.000 0.473 425 N N 2.519 121.255 118.700 0.059 0.000 2.419 425 N HA 0.293 5.033 4.740 -0.001 0.000 0.264 425 N C -2.309 173.190 175.510 -0.017 0.000 1.031 425 N CA -1.127 51.926 53.050 0.005 0.000 0.951 425 N CB 0.986 39.473 38.487 -0.000 0.000 1.101 425 N HN 0.353 nan 8.380 nan 0.000 0.488 426 P HA 0.136 nan 4.420 nan 0.000 0.269 426 P C -2.533 174.745 177.300 -0.038 0.000 1.215 426 P CA -0.872 62.017 63.100 -0.350 0.000 0.780 426 P CB -0.267 30.768 31.700 -1.108 0.000 0.898 427 P HA 0.050 nan 4.420 nan 0.000 0.271 427 P C 0.508 177.958 177.300 0.250 0.000 1.226 427 P CA 0.097 63.312 63.100 0.193 0.000 0.765 427 P CB 0.701 32.582 31.700 0.303 0.000 0.835 428 E N 1.768 122.061 120.200 0.156 0.000 2.097 428 E HA -0.128 4.221 4.350 -0.001 0.000 0.196 428 E C 0.962 177.689 176.600 0.211 0.000 1.000 428 E CA 1.565 58.051 56.400 0.143 0.000 0.804 428 E CB -1.048 28.701 29.700 0.082 0.000 0.740 428 E HN 0.635 nan 8.360 nan 0.000 0.454 429 T N -3.215 111.442 114.554 0.171 0.000 2.864 429 T HA 0.607 4.956 4.350 -0.001 0.000 0.299 429 T C 0.314 175.018 174.700 0.007 0.000 1.166 429 T CA -0.920 61.242 62.100 0.103 0.000 1.007 429 T CB 1.011 69.929 68.868 0.083 0.000 1.219 429 T HN 0.033 nan 8.240 nan 0.000 0.506 430 L N 0.094 121.224 121.223 -0.153 0.000 2.731 430 L HA 0.353 4.692 4.340 -0.001 0.000 0.240 430 L C 0.292 176.994 176.870 -0.280 0.000 1.120 430 L CA -0.461 54.154 54.840 -0.375 0.000 0.913 430 L CB -0.243 41.543 42.059 -0.455 0.000 1.213 430 L HN 0.734 nan 8.230 nan 0.000 0.515 431 N N 1.791 120.440 118.700 -0.085 0.000 2.705 431 N HA -0.168 4.572 4.740 -0.001 0.000 0.255 431 N C -0.005 175.465 175.510 -0.067 0.000 1.008 431 N CA 0.719 53.753 53.050 -0.026 0.000 0.742 431 N CB -1.327 37.199 38.487 0.064 0.000 0.906 431 N HN 0.322 nan 8.380 nan 0.000 0.541 432 L N 0.000 121.164 121.223 -0.098 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 432 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 432 L CB 0.000 41.984 42.059 -0.125 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502