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 2rje_1_A DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGMKLE GIDPQHPSMY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYXXXXFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGMKLEAVD DATA SEQUENCE RMNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNMKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPL 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.477 176.519 -0.069 0.000 1.175 206 W CA 0.000 57.295 57.345 -0.083 0.000 1.226 206 W CB 0.000 29.370 29.460 -0.150 0.000 1.126 207 S N 2.477 117.721 115.700 -0.759 0.000 2.564 207 S HA 0.429 4.899 4.470 -0.000 0.000 0.274 207 S C -0.210 173.657 174.600 -1.222 0.000 1.124 207 S CA -0.791 57.051 58.200 -0.597 0.000 0.869 207 S CB 1.253 64.318 63.200 -0.225 0.000 1.105 207 S HN 0.703 nan 8.310 nan 0.000 0.472 208 W N 1.241 122.206 121.300 -0.558 0.000 2.355 208 W HA -0.017 4.643 4.660 -0.000 0.000 0.309 208 W C 2.120 178.539 176.519 -0.166 0.000 1.206 208 W CA 1.643 58.833 57.345 -0.259 0.000 1.284 208 W CB -0.210 29.307 29.460 0.095 0.000 1.145 208 W HN 0.858 nan 8.180 nan 0.000 0.502 209 E N -0.072 120.197 120.200 0.114 0.000 2.033 209 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 209 E C 2.014 178.605 176.600 -0.016 0.000 1.011 209 E CA 2.210 58.642 56.400 0.054 0.000 0.815 209 E CB -1.173 28.543 29.700 0.025 0.000 0.755 209 E HN 0.026 nan 8.360 nan 0.000 0.451 210 S N -0.155 115.478 115.700 -0.112 0.000 2.370 210 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 210 S C 1.840 176.383 174.600 -0.096 0.000 1.033 210 S CA 1.291 59.417 58.200 -0.124 0.000 1.011 210 S CB -0.481 62.607 63.200 -0.186 0.000 0.852 210 S HN 0.335 nan 8.310 nan 0.000 0.457 211 Y N 2.049 122.153 120.300 -0.328 0.000 2.242 211 Y HA 0.015 4.565 4.550 -0.000 0.000 0.291 211 Y C 1.823 177.736 175.900 0.022 0.000 1.137 211 Y CA 0.971 58.956 58.100 -0.192 0.000 1.181 211 Y CB -0.380 37.891 38.460 -0.314 0.000 0.989 211 Y HN 0.146 nan 8.280 nan 0.000 0.527 212 L N -0.292 120.963 121.223 0.054 0.000 2.109 212 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 212 L C 2.401 179.248 176.870 -0.037 0.000 1.086 212 L CA 1.549 56.407 54.840 0.030 0.000 0.760 212 L CB -0.495 41.653 42.059 0.150 0.000 0.910 212 L HN 0.155 nan 8.230 nan 0.000 0.437 213 E N 0.936 121.119 120.200 -0.029 0.000 2.031 213 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 213 E C 2.062 178.629 176.600 -0.055 0.000 0.994 213 E CA 1.755 58.135 56.400 -0.033 0.000 0.800 213 E CB -0.109 29.576 29.700 -0.026 0.000 0.752 213 E HN 0.440 nan 8.360 nan 0.000 0.447 214 E N -0.563 119.590 120.200 -0.077 0.000 2.110 214 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 214 E C 1.496 178.030 176.600 -0.110 0.000 0.988 214 E CA 1.136 57.491 56.400 -0.076 0.000 0.804 214 E CB -0.001 29.669 29.700 -0.050 0.000 0.745 214 E HN 0.301 nan 8.360 nan 0.000 0.458 215 Q N 0.147 119.828 119.800 -0.199 0.000 2.319 215 Q HA 0.045 4.385 4.340 -0.000 0.000 0.202 215 Q C -0.140 175.803 176.000 -0.095 0.000 0.896 215 Q CA 0.119 55.806 55.803 -0.192 0.000 0.942 215 Q CB 0.657 29.166 28.738 -0.383 0.000 1.083 215 Q HN 0.173 nan 8.270 nan 0.000 0.510 216 K N 0.108 120.467 120.400 -0.069 0.000 3.278 216 K HA -0.187 4.133 4.320 -0.000 0.000 0.270 216 K C -0.279 176.312 176.600 -0.017 0.000 0.955 216 K CA 0.904 57.173 56.287 -0.031 0.000 0.723 216 K CB -2.212 30.276 32.500 -0.019 0.000 1.382 216 K HN 0.284 nan 8.250 nan 0.000 0.461 217 A N 0.512 123.323 122.820 -0.015 0.000 2.386 217 A HA 0.872 5.192 4.320 -0.000 0.000 0.308 217 A C 0.212 177.828 177.584 0.053 0.000 1.128 217 A CA -0.956 51.096 52.037 0.025 0.000 0.789 217 A CB 1.199 20.220 19.000 0.034 0.000 1.325 217 A HN 0.438 nan 8.150 nan 0.000 0.437 218 I N -1.323 119.286 120.570 0.065 0.000 2.648 218 I HA 0.780 4.950 4.170 -0.000 0.000 0.304 218 I C 0.183 176.344 176.117 0.074 0.000 1.009 218 I CA -0.526 60.809 61.300 0.058 0.000 1.114 218 I CB 2.240 40.260 38.000 0.032 0.000 1.293 218 I HN 0.625 nan 8.210 nan 0.000 0.449 219 T N 1.946 116.514 114.554 0.024 0.000 2.913 219 T HA 0.679 5.029 4.350 -0.000 0.000 0.287 219 T C 0.364 175.084 174.700 0.032 0.000 1.008 219 T CA -0.590 61.500 62.100 -0.016 0.000 1.067 219 T CB 1.311 70.055 68.868 -0.206 0.000 0.996 219 T HN 0.958 nan 8.240 nan 0.000 0.513 220 A N 3.857 126.741 122.820 0.107 0.000 2.545 220 A HA 0.419 4.739 4.320 -0.000 0.000 0.253 220 A C -2.077 175.584 177.584 0.128 0.000 1.074 220 A CA -1.046 51.056 52.037 0.110 0.000 0.760 220 A CB -1.056 18.101 19.000 0.262 0.000 1.005 220 A HN 0.692 nan 8.150 nan 0.000 0.506 221 P HA 0.042 nan 4.420 nan 0.000 0.265 221 P C 1.203 178.600 177.300 0.161 0.000 1.187 221 P CA -0.252 62.870 63.100 0.036 0.000 0.766 221 P CB 0.534 32.218 31.700 -0.027 0.000 0.820 222 V N 2.431 122.422 119.914 0.129 0.000 2.453 222 V HA -0.284 3.836 4.120 -0.000 0.000 0.252 222 V C 2.234 178.465 176.094 0.229 0.000 1.068 222 V CA 2.689 65.082 62.300 0.154 0.000 1.070 222 V CB -1.381 30.458 31.823 0.028 0.000 0.664 222 V HN 0.747 nan 8.190 nan 0.000 0.461 223 S N -0.402 115.363 115.700 0.108 0.000 2.447 223 S HA -0.067 4.403 4.470 -0.000 0.000 0.233 223 S C 1.812 176.428 174.600 0.026 0.000 1.006 223 S CA 1.136 59.373 58.200 0.062 0.000 0.957 223 S CB -0.514 62.693 63.200 0.012 0.000 0.773 223 S HN 0.575 nan 8.310 nan 0.000 0.507 224 L N -0.533 120.656 121.223 -0.057 0.000 2.291 224 L HA 0.219 4.559 4.340 -0.000 0.000 0.214 224 L C 0.421 177.144 176.870 -0.246 0.000 1.120 224 L CA 0.432 55.043 54.840 -0.382 0.000 0.799 224 L CB -0.348 41.061 42.059 -1.083 0.000 0.925 224 L HN 0.289 nan 8.230 nan 0.000 0.446 225 F N -0.615 119.340 119.950 0.008 0.000 2.380 225 F HA 0.242 4.769 4.527 -0.000 0.000 0.321 225 F C 0.864 176.729 175.800 0.107 0.000 1.103 225 F CA -1.048 57.041 58.000 0.149 0.000 1.067 225 F CB 0.470 39.557 39.000 0.145 0.000 1.265 225 F HN -0.139 nan 8.300 nan 0.000 0.517 226 Q N 1.263 121.252 119.800 0.315 0.000 2.364 226 Q HA 0.005 4.345 4.340 -0.000 0.000 0.267 226 Q C 0.651 176.777 176.000 0.211 0.000 0.999 226 Q CA 0.066 55.994 55.803 0.208 0.000 0.886 226 Q CB 0.534 29.369 28.738 0.161 0.000 1.243 226 Q HN 0.595 nan 8.270 nan 0.000 0.415 227 D N 1.054 121.553 120.400 0.164 0.000 2.157 227 D HA -0.206 4.434 4.640 -0.000 0.000 0.191 227 D C 1.685 178.087 176.300 0.169 0.000 1.004 227 D CA 2.223 56.314 54.000 0.151 0.000 0.854 227 D CB -0.128 40.749 40.800 0.128 0.000 0.936 227 D HN 0.666 nan 8.370 nan 0.000 0.446 228 S N 0.115 115.913 115.700 0.164 0.000 2.400 228 S HA -0.218 4.252 4.470 -0.000 0.000 0.232 228 S C 1.884 176.619 174.600 0.225 0.000 1.025 228 S CA 1.024 59.335 58.200 0.185 0.000 0.993 228 S CB -0.432 62.856 63.200 0.147 0.000 0.808 228 S HN 0.327 nan 8.310 nan 0.000 0.478 229 Q N 0.596 120.511 119.800 0.191 0.000 2.245 229 Q HA 0.245 4.585 4.340 -0.000 0.000 0.201 229 Q C 2.326 178.420 176.000 0.156 0.000 0.955 229 Q CA 1.122 57.017 55.803 0.153 0.000 0.870 229 Q CB -0.263 28.573 28.738 0.164 0.000 0.945 229 Q HN 0.800 nan 8.270 nan 0.000 0.461 230 A N 0.091 123.008 122.820 0.163 0.000 2.063 230 A HA 0.091 4.411 4.320 -0.000 0.000 0.211 230 A C 0.913 178.638 177.584 0.236 0.000 1.177 230 A CA -0.215 51.893 52.037 0.118 0.000 0.759 230 A CB 0.192 19.230 19.000 0.062 0.000 0.857 230 A HN 0.195 nan 8.150 nan 0.000 0.468 231 V N 2.503 122.553 119.914 0.226 0.000 2.493 231 V HA 0.194 4.314 4.120 -0.000 0.000 0.292 231 V C 1.322 177.416 176.094 0.000 0.000 1.016 231 V CA 1.555 63.946 62.300 0.152 0.000 1.097 231 V CB 0.870 32.781 31.823 0.146 0.000 0.947 231 V HN 0.640 nan 8.190 nan 0.000 0.479 232 T N 2.222 116.747 114.554 -0.049 0.000 3.003 232 T HA 0.103 4.453 4.350 -0.000 0.000 0.261 232 T C 1.264 175.824 174.700 -0.234 0.000 1.003 232 T CA 0.584 62.515 62.100 -0.282 0.000 0.917 232 T CB -0.268 68.457 68.868 -0.238 0.000 1.084 232 T HN 0.899 nan 8.240 nan 0.000 0.522 233 H N 1.216 120.152 119.070 -0.223 0.000 2.548 233 H HA 0.290 4.846 4.556 -0.000 0.000 0.265 233 H C -0.240 174.999 175.328 -0.148 0.000 0.969 233 H CA -0.261 55.693 56.048 -0.157 0.000 1.155 233 H CB -0.646 29.063 29.762 -0.089 0.000 1.394 233 H HN 0.388 nan 8.280 nan 0.000 0.570 234 N N 2.260 120.592 118.700 -0.613 0.000 2.520 234 N HA 0.056 4.796 4.740 -0.000 0.000 0.273 234 N C -0.269 175.126 175.510 -0.193 0.000 1.155 234 N CA -0.489 52.326 53.050 -0.391 0.000 0.967 234 N CB 1.056 39.406 38.487 -0.229 0.000 1.092 234 N HN 0.049 nan 8.380 nan 0.000 0.457 235 K N 1.392 121.765 120.400 -0.045 0.000 2.154 235 K HA 0.132 4.452 4.320 -0.000 0.000 0.264 235 K C -0.192 176.518 176.600 0.183 0.000 1.008 235 K CA -0.417 55.893 56.287 0.039 0.000 0.937 235 K CB 0.439 32.941 32.500 0.005 0.000 1.002 235 K HN 0.478 nan 8.250 nan 0.000 0.469 236 N N 0.955 119.774 118.700 0.199 0.000 2.405 236 N HA 0.065 4.805 4.740 -0.000 0.000 0.260 236 N C 0.573 176.098 175.510 0.025 0.000 1.152 236 N CA 0.131 53.263 53.050 0.136 0.000 0.948 236 N CB 0.645 39.208 38.487 0.127 0.000 1.111 236 N HN 0.672 nan 8.380 nan 0.000 0.485 237 G N 2.691 111.433 108.800 -0.096 0.000 3.042 237 G HA2 0.032 3.992 3.960 -0.000 0.000 0.212 237 G HA3 0.032 3.992 3.960 -0.000 0.000 0.212 237 G C 0.199 174.912 174.900 -0.312 0.000 1.166 237 G CA -0.227 44.751 45.100 -0.204 0.000 0.767 237 G HN 0.460 nan 8.290 nan 0.000 0.546 238 F N 1.593 121.443 119.950 -0.167 0.000 2.484 238 F HA 0.402 4.929 4.527 -0.000 0.000 0.360 238 F C 0.682 176.418 175.800 -0.106 0.000 1.101 238 F CA -0.024 57.873 58.000 -0.171 0.000 1.251 238 F CB 1.081 39.950 39.000 -0.218 0.000 1.132 238 F HN -0.241 nan 8.300 nan 0.000 0.570 239 K N 3.609 124.057 120.400 0.079 0.000 2.385 239 K HA 0.452 4.772 4.320 -0.000 0.000 0.248 239 K C -0.719 175.902 176.600 0.035 0.000 0.955 239 K CA -0.948 55.361 56.287 0.036 0.000 0.816 239 K CB 2.047 34.551 32.500 0.006 0.000 1.250 239 K HN 0.507 nan 8.250 nan 0.000 0.434 240 L N 1.232 122.461 121.223 0.010 0.000 2.615 240 L HA -0.052 4.288 4.340 -0.000 0.000 0.284 240 L C 1.437 178.312 176.870 0.008 0.000 1.237 240 L CA 1.236 56.073 54.840 -0.006 0.000 0.905 240 L CB -0.501 41.548 42.059 -0.016 0.000 1.149 240 L HN 1.079 nan 8.230 nan 0.000 0.499 241 G N 2.613 111.418 108.800 0.009 0.000 2.205 241 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.261 241 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.261 241 G C 0.344 175.283 174.900 0.066 0.000 0.980 241 G CA -0.072 45.047 45.100 0.031 0.000 0.632 241 G HN 0.503 nan 8.290 nan 0.000 0.533 242 M N 0.818 120.463 119.600 0.075 0.000 2.245 242 M HA 0.318 4.798 4.480 -0.000 0.000 0.344 242 M C 0.748 177.140 176.300 0.155 0.000 1.170 242 M CA 0.773 56.139 55.300 0.111 0.000 1.135 242 M CB 0.529 33.203 32.600 0.125 0.000 1.574 242 M HN 0.111 nan 8.290 nan 0.000 0.452 243 K N 3.446 123.963 120.400 0.194 0.000 2.156 243 K HA 0.874 5.194 4.320 -0.000 0.000 0.250 243 K C -0.916 175.825 176.600 0.235 0.000 0.955 243 K CA -0.761 55.700 56.287 0.289 0.000 0.855 243 K CB 1.811 34.616 32.500 0.508 0.000 1.101 243 K HN 0.616 nan 8.250 nan 0.000 0.434 244 L N -2.508 118.899 121.223 0.307 0.000 2.963 244 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 244 L C -1.471 175.569 176.870 0.284 0.000 1.078 244 L CA -1.191 53.769 54.840 0.199 0.000 0.970 244 L CB 1.497 43.751 42.059 0.324 0.000 1.564 244 L HN 0.462 nan 8.230 nan 0.000 0.381 245 E N -0.808 119.490 120.200 0.163 0.000 2.256 245 E HA 0.784 5.134 4.350 -0.000 0.000 0.267 245 E C -0.858 175.814 176.600 0.119 0.000 0.892 245 E CA -0.835 55.700 56.400 0.225 0.000 0.775 245 E CB 2.338 32.224 29.700 0.309 0.000 1.207 245 E HN 0.974 nan 8.360 nan 0.000 0.420 246 G N 1.334 110.256 108.800 0.204 0.000 2.673 246 G HA2 0.407 4.367 3.960 -0.000 0.000 0.292 246 G HA3 0.407 4.367 3.960 -0.000 0.000 0.292 246 G C -0.927 174.110 174.900 0.229 0.000 1.450 246 G CA -0.889 44.294 45.100 0.139 0.000 0.837 246 G HN 0.424 nan 8.290 nan 0.000 0.505 247 I N 1.050 121.667 120.570 0.079 0.000 2.752 247 I HA 0.030 4.199 4.170 -0.000 0.000 0.287 247 I C 0.120 176.233 176.117 -0.007 0.000 1.188 247 I CA 0.016 61.282 61.300 -0.055 0.000 1.427 247 I CB 0.815 38.735 38.000 -0.135 0.000 1.365 247 I HN 0.370 nan 8.210 nan 0.000 0.585 248 D N 8.804 129.259 120.400 0.091 0.000 2.336 248 D HA 0.138 4.778 4.640 -0.000 0.000 0.249 248 D C -1.725 174.489 176.300 -0.143 0.000 1.213 248 D CA -2.251 51.780 54.000 0.053 0.000 0.870 248 D CB 1.374 42.252 40.800 0.129 0.000 1.076 248 D HN 0.157 nan 8.370 nan 0.000 0.483 249 P HA -0.134 nan 4.420 nan 0.000 0.219 249 P C 0.987 178.145 177.300 -0.238 0.000 1.146 249 P CA 0.954 63.855 63.100 -0.331 0.000 0.808 249 P CB 0.321 31.713 31.700 -0.512 0.000 0.779 250 Q N -1.655 117.975 119.800 -0.284 0.000 2.389 250 Q HA -0.024 4.316 4.340 -0.000 0.000 0.204 250 Q C 0.163 175.763 176.000 -0.667 0.000 0.944 250 Q CA 1.038 56.593 55.803 -0.413 0.000 0.908 250 Q CB -0.287 28.196 28.738 -0.426 0.000 1.002 250 Q HN 0.541 nan 8.270 nan 0.000 0.493 251 H N -0.833 118.180 119.070 -0.095 0.000 2.488 251 H HA 0.198 4.754 4.556 -0.000 0.000 0.237 251 H C -1.937 173.402 175.328 0.018 0.000 1.395 251 H CA -1.477 54.555 56.048 -0.026 0.000 1.491 251 H CB 1.194 30.952 29.762 -0.007 0.000 1.567 251 H HN -0.049 nan 8.280 nan 0.000 0.508 252 P HA -0.149 nan 4.420 nan 0.000 0.231 252 P C 1.353 178.777 177.300 0.206 0.000 1.158 252 P CA 1.075 64.280 63.100 0.175 0.000 0.763 252 P CB 0.349 32.180 31.700 0.218 0.000 0.805 253 S N -3.161 112.607 115.700 0.114 0.000 2.548 253 S HA 0.145 4.615 4.470 -0.000 0.000 0.215 253 S C 0.879 175.480 174.600 0.002 0.000 0.976 253 S CA 0.002 58.248 58.200 0.076 0.000 0.908 253 S CB -0.462 62.772 63.200 0.056 0.000 0.781 253 S HN -0.119 nan 8.310 nan 0.000 0.519 254 M N 1.620 121.207 119.600 -0.020 0.000 2.472 254 M HA 0.483 4.963 4.480 -0.000 0.000 0.331 254 M C -1.557 174.696 176.300 -0.077 0.000 1.170 254 M CA -0.520 54.792 55.300 0.021 0.000 1.009 254 M CB 1.186 33.909 32.600 0.205 0.000 1.672 254 M HN 0.142 nan 8.290 nan 0.000 0.453 255 Y N 1.240 121.639 120.300 0.166 0.000 2.409 255 Y HA 0.657 5.207 4.550 -0.000 0.000 0.343 255 Y C -0.798 175.068 175.900 -0.056 0.000 0.973 255 Y CA -0.452 57.764 58.100 0.194 0.000 1.064 255 Y CB 1.799 40.403 38.460 0.239 0.000 1.207 255 Y HN 0.494 nan 8.280 nan 0.000 0.452 256 F N 1.839 121.897 119.950 0.181 0.000 2.603 256 F HA 0.580 5.107 4.527 -0.000 0.000 0.317 256 F C -0.410 175.391 175.800 0.001 0.000 1.066 256 F CA -1.121 56.921 58.000 0.070 0.000 0.941 256 F CB 1.443 40.567 39.000 0.206 0.000 1.291 256 F HN 0.214 nan 8.300 nan 0.000 0.472 257 I N 3.333 123.946 120.570 0.071 0.000 2.471 257 I HA 0.198 4.368 4.170 -0.000 0.000 0.286 257 I C -0.704 175.475 176.117 0.102 0.000 1.079 257 I CA 0.255 61.575 61.300 0.033 0.000 1.398 257 I CB 0.317 38.133 38.000 -0.305 0.000 1.403 257 I HN 0.221 nan 8.210 nan 0.000 0.530 258 L N 5.841 127.135 121.223 0.119 0.000 2.370 258 L HA 0.589 4.929 4.340 -0.000 0.000 0.266 258 L C -0.422 176.494 176.870 0.078 0.000 1.002 258 L CA -0.583 54.247 54.840 -0.017 0.000 0.818 258 L CB 2.269 44.236 42.059 -0.154 0.000 1.325 258 L HN 0.463 nan 8.230 nan 0.000 0.418 259 T N 0.953 115.531 114.554 0.040 0.000 2.841 259 T HA 0.330 4.680 4.350 -0.000 0.000 0.283 259 T C -0.228 174.451 174.700 -0.035 0.000 1.000 259 T CA -0.478 61.669 62.100 0.078 0.000 0.977 259 T CB 2.129 71.091 68.868 0.158 0.000 0.979 259 T HN 0.188 nan 8.240 nan 0.000 0.446 260 V N 3.349 123.236 119.914 -0.045 0.000 2.434 260 V HA 0.169 4.289 4.120 -0.000 0.000 0.281 260 V C 1.288 177.310 176.094 -0.120 0.000 1.005 260 V CA 0.401 62.628 62.300 -0.122 0.000 1.089 260 V CB -0.076 31.718 31.823 -0.048 0.000 0.978 260 V HN 1.153 nan 8.190 nan 0.000 0.474 261 A N 4.419 127.118 122.820 -0.202 0.000 2.115 261 A HA 0.303 4.623 4.320 -0.000 0.000 0.211 261 A C 0.786 178.253 177.584 -0.195 0.000 1.169 261 A CA 0.426 52.348 52.037 -0.192 0.000 0.787 261 A CB 0.244 19.108 19.000 -0.227 0.000 0.858 261 A HN 0.784 nan 8.150 nan 0.000 0.474 262 E N -1.568 118.484 120.200 -0.245 0.000 2.388 262 E HA 0.479 4.829 4.350 -0.000 0.000 0.281 262 E C -2.243 174.268 176.600 -0.147 0.000 1.046 262 E CA -0.461 55.833 56.400 -0.178 0.000 0.825 262 E CB 1.921 31.501 29.700 -0.199 0.000 1.243 262 E HN -0.027 nan 8.360 nan 0.000 0.438 263 V N 1.996 121.914 119.914 0.007 0.000 2.686 263 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 263 V C -0.984 175.203 176.094 0.155 0.000 1.065 263 V CA -0.778 61.572 62.300 0.083 0.000 0.894 263 V CB 1.611 33.460 31.823 0.042 0.000 1.004 263 V HN 0.793 nan 8.190 nan 0.000 0.424 264 C N 5.104 124.551 119.300 0.245 0.000 2.478 264 C HA 0.757 5.217 4.460 -0.000 0.000 0.334 264 C C 1.058 176.115 174.990 0.111 0.000 1.106 264 C CA 0.586 59.658 59.018 0.090 0.000 1.363 264 C CB -0.496 27.212 27.740 -0.053 0.000 1.941 264 C HN 1.655 nan 8.230 nan 0.000 0.436 265 G N 4.713 113.539 108.800 0.044 0.000 2.583 265 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.292 265 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.292 265 G C 0.260 175.229 174.900 0.115 0.000 1.203 265 G CA 1.046 46.177 45.100 0.051 0.000 0.987 265 G HN 1.111 nan 8.290 nan 0.000 0.554 266 Y N 3.874 124.115 120.300 -0.098 0.000 2.462 266 Y HA 0.436 4.986 4.550 -0.000 0.000 0.293 266 Y C 1.666 177.635 175.900 0.115 0.000 1.195 266 Y CA 0.519 58.587 58.100 -0.052 0.000 1.276 266 Y CB -0.051 38.282 38.460 -0.212 0.000 1.082 266 Y HN 0.383 nan 8.280 nan 0.000 0.514 267 R N 0.579 121.198 120.500 0.199 0.000 2.787 267 R HA 0.728 5.068 4.340 -0.000 0.000 0.271 267 R C -1.360 175.094 176.300 0.257 0.000 0.993 267 R CA -1.050 55.204 56.100 0.256 0.000 0.993 267 R CB 1.901 32.445 30.300 0.407 0.000 1.155 267 R HN 0.138 nan 8.270 nan 0.000 0.486 268 L N -1.941 119.386 121.223 0.173 0.000 2.434 268 L HA 0.676 5.016 4.340 -0.000 0.000 0.260 268 L C -0.827 175.780 176.870 -0.439 0.000 0.983 268 L CA -1.201 53.577 54.840 -0.103 0.000 0.820 268 L CB 2.210 44.076 42.059 -0.321 0.000 1.361 268 L HN 0.475 nan 8.230 nan 0.000 0.410 269 R N 2.028 121.972 120.500 -0.927 0.000 2.294 269 R HA 0.768 5.108 4.340 -0.000 0.000 0.319 269 R C -1.571 174.253 176.300 -0.794 0.000 0.984 269 R CA -0.465 54.868 56.100 -1.279 0.000 0.861 269 R CB 1.175 30.482 30.300 -1.655 0.000 1.104 269 R HN 0.788 nan 8.270 nan 0.000 0.451 270 L N 3.355 124.050 121.223 -0.881 0.000 2.325 270 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 270 L C -0.568 175.979 176.870 -0.539 0.000 1.023 270 L CA -1.024 53.363 54.840 -0.756 0.000 0.811 270 L CB 1.683 43.088 42.059 -1.089 0.000 1.249 270 L HN 0.671 nan 8.230 nan 0.000 0.431 271 H N 1.932 120.781 119.070 -0.369 0.000 2.489 271 H HA 0.404 4.960 4.556 -0.000 0.000 0.343 271 H C -1.185 174.107 175.328 -0.059 0.000 1.086 271 H CA -0.652 55.318 56.048 -0.131 0.000 1.198 271 H CB 1.016 30.741 29.762 -0.062 0.000 1.490 271 H HN 0.257 nan 8.280 nan 0.000 0.504 272 F N 3.605 123.269 119.950 -0.476 0.000 2.487 272 F HA 0.079 4.606 4.527 -0.000 0.000 0.364 272 F C 0.443 176.053 175.800 -0.317 0.000 1.126 272 F CA -0.235 57.600 58.000 -0.275 0.000 1.135 272 F CB 0.034 38.891 39.000 -0.238 0.000 1.127 272 F HN 0.585 nan 8.300 nan 0.000 0.559 273 D N 2.549 123.003 120.400 0.091 0.000 2.531 273 D HA 0.260 4.900 4.640 -0.000 0.000 0.239 273 D C 1.169 177.571 176.300 0.170 0.000 1.144 273 D CA 1.668 55.776 54.000 0.180 0.000 0.869 273 D CB 0.700 41.627 40.800 0.211 0.000 1.160 273 D HN 0.802 nan 8.370 nan 0.000 0.484 274 G N 1.160 110.049 108.800 0.149 0.000 2.268 274 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.240 274 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.240 274 G C 0.146 174.971 174.900 -0.124 0.000 1.010 274 G CA 0.028 45.118 45.100 -0.017 0.000 0.618 274 G HN 0.468 nan 8.290 nan 0.000 0.516 275 Y N 1.028 121.377 120.300 0.082 0.000 2.496 275 Y HA 0.699 5.249 4.550 -0.000 0.000 0.325 275 Y C 1.205 177.210 175.900 0.175 0.000 1.271 275 Y CA -0.004 58.149 58.100 0.088 0.000 1.368 275 Y CB 0.908 39.365 38.460 -0.005 0.000 1.415 275 Y HN 0.192 nan 8.280 nan 0.000 0.527 276 S N 0.974 116.910 115.700 0.394 0.000 2.576 276 S HA -0.016 4.454 4.470 -0.000 0.000 0.276 276 S C 1.134 175.892 174.600 0.262 0.000 1.339 276 S CA -0.576 57.765 58.200 0.235 0.000 1.039 276 S CB 0.456 63.683 63.200 0.045 0.000 0.902 276 S HN 0.766 nan 8.310 nan 0.000 0.516 277 E N 2.650 122.999 120.200 0.248 0.000 2.409 277 E HA -0.128 4.222 4.350 -0.000 0.000 0.198 277 E C 2.016 178.655 176.600 0.065 0.000 1.024 277 E CA 1.229 57.767 56.400 0.231 0.000 0.861 277 E CB -1.382 28.364 29.700 0.076 0.000 0.788 277 E HN 0.773 nan 8.360 nan 0.000 0.521 278 C N 0.632 119.874 119.300 -0.097 0.000 2.422 278 C HA 0.015 4.475 4.460 -0.000 0.000 0.286 278 C C 2.002 176.853 174.990 -0.231 0.000 1.412 278 C CA 0.416 59.313 59.018 -0.201 0.000 1.786 278 C CB -1.470 26.104 27.740 -0.277 0.000 1.835 278 C HN 0.316 nan 8.230 nan 0.000 0.533 279 H N 0.251 119.375 119.070 0.091 0.000 2.539 279 H HA 0.233 4.789 4.556 -0.000 0.000 0.269 279 H C -0.251 175.275 175.328 0.329 0.000 0.980 279 H CA 0.210 56.315 56.048 0.095 0.000 1.152 279 H CB -0.442 29.227 29.762 -0.155 0.000 1.407 279 H HN 0.527 nan 8.280 nan 0.000 0.564 280 D N 1.526 122.112 120.400 0.310 0.000 2.472 280 D HA 0.134 4.774 4.640 -0.000 0.000 0.237 280 D C 0.320 176.736 176.300 0.193 0.000 1.141 280 D CA 0.497 54.607 54.000 0.184 0.000 0.875 280 D CB 0.406 41.218 40.800 0.020 0.000 1.192 280 D HN 0.217 nan 8.370 nan 0.000 0.450 281 F N -1.193 118.700 119.950 -0.095 0.000 2.645 281 F HA 0.692 5.219 4.527 -0.000 0.000 0.310 281 F C -1.523 174.167 175.800 -0.183 0.000 1.102 281 F CA -1.489 56.478 58.000 -0.056 0.000 0.952 281 F CB 0.895 39.912 39.000 0.028 0.000 1.326 281 F HN 0.153 nan 8.300 nan 0.000 0.456 282 W N 2.540 123.881 121.300 0.070 0.000 2.469 282 W HA 0.701 5.361 4.660 -0.000 0.000 0.320 282 W C -0.584 175.956 176.519 0.035 0.000 1.086 282 W CA -0.751 56.571 57.345 -0.037 0.000 1.211 282 W CB 1.873 31.346 29.460 0.023 0.000 1.298 282 W HN 0.584 nan 8.180 nan 0.000 0.525 283 V N 0.036 120.037 119.914 0.145 0.000 3.141 283 V HA 0.598 4.718 4.120 -0.000 0.000 0.312 283 V C -0.519 175.607 176.094 0.054 0.000 1.157 283 V CA -1.557 60.795 62.300 0.087 0.000 1.041 283 V CB 1.603 33.406 31.823 -0.033 0.000 1.071 283 V HN 0.614 nan 8.190 nan 0.000 0.441 284 N N 0.601 119.320 118.700 0.030 0.000 2.493 284 N HA 0.633 5.373 4.740 -0.000 0.000 0.275 284 N C 1.053 176.400 175.510 -0.272 0.000 1.186 284 N CA -0.109 52.931 53.050 -0.016 0.000 0.978 284 N CB 1.567 40.157 38.487 0.172 0.000 1.184 284 N HN 0.991 nan 8.380 nan 0.000 0.487 285 A N 1.041 123.493 122.820 -0.614 0.000 2.121 285 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 285 A C 1.195 178.581 177.584 -0.330 0.000 1.154 285 A CA 1.038 52.721 52.037 -0.590 0.000 0.679 285 A CB -0.560 17.998 19.000 -0.737 0.000 0.795 285 A HN 0.810 nan 8.150 nan 0.000 0.458 286 N N -0.032 118.534 118.700 -0.223 0.000 2.322 286 N HA 0.038 4.778 4.740 -0.000 0.000 0.216 286 N C 0.156 175.667 175.510 0.001 0.000 1.144 286 N CA 0.535 53.609 53.050 0.039 0.000 0.830 286 N CB -0.592 38.055 38.487 0.266 0.000 1.034 286 N HN 0.143 nan 8.380 nan 0.000 0.484 287 S N 1.733 117.383 115.700 -0.082 0.000 2.549 287 S HA 0.124 4.594 4.470 -0.000 0.000 0.286 287 S C -1.398 173.127 174.600 -0.124 0.000 1.314 287 S CA -0.885 57.256 58.200 -0.099 0.000 1.062 287 S CB 0.737 63.855 63.200 -0.136 0.000 0.865 287 S HN 0.221 nan 8.310 nan 0.000 0.498 288 P HA 0.187 nan 4.420 nan 0.000 0.255 288 P C -0.165 176.897 177.300 -0.396 0.000 1.248 288 P CA 0.232 63.211 63.100 -0.201 0.000 0.807 288 P CB 0.104 31.718 31.700 -0.144 0.000 1.150 289 D N 0.557 120.727 120.400 -0.384 0.000 2.325 289 D HA 0.154 4.794 4.640 -0.000 0.000 0.225 289 D C 1.005 177.019 176.300 -0.477 0.000 1.096 289 D CA 0.253 53.989 54.000 -0.440 0.000 0.844 289 D CB 0.593 41.222 40.800 -0.285 0.000 0.925 289 D HN 0.385 nan 8.370 nan 0.000 0.513 290 I N -2.752 117.437 120.570 -0.635 0.000 2.828 290 I HA 0.512 4.682 4.170 -0.000 0.000 0.302 290 I C -0.795 174.805 176.117 -0.861 0.000 1.101 290 I CA -0.839 60.170 61.300 -0.484 0.000 1.031 290 I CB 2.714 40.667 38.000 -0.078 0.000 1.231 290 I HN -0.258 nan 8.210 nan 0.000 0.427 291 H N 1.127 119.920 119.070 -0.462 0.000 3.016 291 H HA 0.478 5.034 4.556 -0.000 0.000 0.362 291 H C -2.844 171.681 175.328 -1.339 0.000 1.233 291 H CA -1.582 53.832 56.048 -1.058 0.000 1.124 291 H CB 2.377 31.224 29.762 -1.525 0.000 1.850 291 H HN 0.411 nan 8.280 nan 0.000 0.549 292 P HA 0.115 nan 4.420 nan 0.000 0.272 292 P C -0.262 176.801 177.300 -0.395 0.000 1.223 292 P CA -0.377 62.154 63.100 -0.948 0.000 0.784 292 P CB 0.430 31.785 31.700 -0.574 0.000 0.923 293 A N 1.961 124.487 122.820 -0.490 0.000 2.591 293 A HA 0.317 4.637 4.320 -0.000 0.000 0.244 293 A C 1.553 178.881 177.584 -0.427 0.000 1.031 293 A CA 1.098 52.622 52.037 -0.856 0.000 0.767 293 A CB -1.737 16.242 19.000 -1.700 0.000 0.942 293 A HN 0.918 nan 8.150 nan 0.000 0.514 294 G N 1.573 110.357 108.800 -0.028 0.000 2.234 294 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.235 294 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.235 294 G C 0.886 175.863 174.900 0.129 0.000 0.997 294 G CA 0.946 46.139 45.100 0.155 0.000 0.623 294 G HN 1.486 nan 8.290 nan 0.000 0.514 295 W N 1.921 123.212 121.300 -0.016 0.000 2.338 295 W HA -0.043 4.617 4.660 -0.000 0.000 0.304 295 W C 2.353 178.836 176.519 -0.060 0.000 1.212 295 W CA 3.057 60.343 57.345 -0.098 0.000 1.264 295 W CB -0.565 28.785 29.460 -0.182 0.000 1.142 295 W HN 0.589 nan 8.180 nan 0.000 0.512 296 F N 1.883 121.877 119.950 0.074 0.000 2.120 296 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 296 F C 2.005 177.681 175.800 -0.206 0.000 1.095 296 F CA 2.140 60.041 58.000 -0.166 0.000 1.249 296 F CB -1.263 37.796 39.000 0.097 0.000 0.995 296 F HN 0.187 nan 8.300 nan 0.000 0.480 297 E N 0.715 120.177 120.200 -1.230 0.000 2.230 297 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 297 E C 1.787 178.090 176.600 -0.495 0.000 0.987 297 E CA 0.692 56.523 56.400 -0.949 0.000 0.841 297 E CB -0.438 28.661 29.700 -1.001 0.000 0.783 297 E HN 0.488 nan 8.360 nan 0.000 0.481 298 K N 0.688 120.831 120.400 -0.429 0.000 2.366 298 K HA -0.007 4.313 4.320 -0.000 0.000 0.198 298 K C 1.419 177.819 176.600 -0.332 0.000 1.044 298 K CA 1.510 57.620 56.287 -0.295 0.000 0.973 298 K CB 0.264 32.642 32.500 -0.203 0.000 0.767 298 K HN 0.273 nan 8.250 nan 0.000 0.475 299 T N -4.381 109.878 114.554 -0.491 0.000 3.058 299 T HA 0.240 4.590 4.350 -0.000 0.000 0.278 299 T C 1.001 175.403 174.700 -0.496 0.000 0.974 299 T CA 0.151 61.950 62.100 -0.501 0.000 0.893 299 T CB 0.998 69.355 68.868 -0.852 0.000 1.138 299 T HN 0.189 nan 8.240 nan 0.000 0.529 300 G N 1.957 110.495 108.800 -0.437 0.000 2.147 300 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 300 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 300 G C -0.226 174.369 174.900 -0.508 0.000 1.005 300 G CA -0.073 44.787 45.100 -0.400 0.000 0.713 300 G HN 0.756 nan 8.290 nan 0.000 0.515 301 H N 0.057 118.966 119.070 -0.268 0.000 2.479 301 H HA 0.408 4.964 4.556 -0.000 0.000 0.335 301 H C 0.290 175.679 175.328 0.102 0.000 1.142 301 H CA -0.369 55.602 56.048 -0.129 0.000 1.234 301 H CB 1.267 30.760 29.762 -0.447 0.000 1.503 301 H HN 0.182 nan 8.280 nan 0.000 0.510 302 K N 1.941 122.505 120.400 0.273 0.000 2.234 302 K HA 0.212 4.532 4.320 -0.000 0.000 0.282 302 K C -0.498 176.200 176.600 0.163 0.000 1.039 302 K CA -0.662 55.756 56.287 0.218 0.000 0.928 302 K CB 1.089 33.668 32.500 0.132 0.000 1.039 302 K HN 0.130 nan 8.250 nan 0.000 0.470 303 L N 3.732 124.902 121.223 -0.087 0.000 2.287 303 L HA 0.158 4.498 4.340 -0.000 0.000 0.287 303 L C -0.613 175.976 176.870 -0.468 0.000 1.022 303 L CA -0.295 54.304 54.840 -0.402 0.000 0.814 303 L CB 1.314 42.700 42.059 -1.123 0.000 1.217 303 L HN 0.461 nan 8.230 nan 0.000 0.420 304 Q N 6.409 125.879 119.800 -0.550 0.000 2.313 304 Q HA 0.307 4.647 4.340 -0.000 0.000 0.266 304 Q C -2.200 173.443 176.000 -0.595 0.000 0.989 304 Q CA -1.594 53.824 55.803 -0.642 0.000 0.890 304 Q CB 0.404 28.405 28.738 -1.229 0.000 1.200 304 Q HN 0.465 nan 8.270 nan 0.000 0.396 305 P HA 0.289 nan 4.420 nan 0.000 0.276 305 P C -2.488 174.613 177.300 -0.332 0.000 1.261 305 P CA -1.693 61.062 63.100 -0.574 0.000 0.800 305 P CB -0.437 31.090 31.700 -0.289 0.000 1.066 306 P HA 0.060 nan 4.420 nan 0.000 0.268 306 P C -0.029 177.211 177.300 -0.100 0.000 1.208 306 P CA 0.036 63.024 63.100 -0.188 0.000 0.777 306 P CB 0.200 31.735 31.700 -0.275 0.000 0.875 307 K N 1.702 121.913 120.400 -0.316 0.000 2.466 307 K HA 0.108 4.428 4.320 -0.000 0.000 0.278 307 K C 1.279 177.780 176.600 -0.166 0.000 1.048 307 K CA 1.205 57.182 56.287 -0.516 0.000 1.088 307 K CB -0.864 30.998 32.500 -1.063 0.000 0.884 307 K HN 0.758 nan 8.250 nan 0.000 0.478 308 G N 3.224 111.976 108.800 -0.079 0.000 2.363 308 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.238 308 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.238 308 G C 0.242 175.168 174.900 0.043 0.000 1.062 308 G CA 0.324 45.415 45.100 -0.014 0.000 0.629 308 G HN 0.714 nan 8.290 nan 0.000 0.514 315 S N 4.902 120.034 115.700 -0.948 0.000 2.672 315 S HA 0.319 4.789 4.470 -0.000 0.000 0.291 315 S C 0.069 174.107 174.600 -0.935 0.000 1.145 315 S CA -0.542 57.287 58.200 -0.619 0.000 1.013 315 S CB 0.671 63.758 63.200 -0.187 0.000 1.017 315 S HN 0.837 nan 8.310 nan 0.000 0.487 316 W N 3.102 124.117 121.300 -0.475 0.000 2.335 316 W HA -0.189 4.471 4.660 -0.000 0.000 0.311 316 W C 2.874 179.385 176.519 -0.015 0.000 1.213 316 W CA 2.019 59.308 57.345 -0.094 0.000 1.274 316 W CB -0.393 29.171 29.460 0.173 0.000 1.148 316 W HN 0.934 nan 8.180 nan 0.000 0.498 317 S N -0.159 115.675 115.700 0.223 0.000 2.365 317 S HA -0.388 4.082 4.470 -0.000 0.000 0.225 317 S C 1.797 176.461 174.600 0.107 0.000 1.039 317 S CA 1.646 59.936 58.200 0.151 0.000 1.033 317 S CB -1.160 62.100 63.200 0.100 0.000 0.887 317 S HN 0.550 nan 8.310 nan 0.000 0.447 318 Q N -0.320 119.509 119.800 0.048 0.000 2.084 318 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 318 Q C 2.099 178.171 176.000 0.120 0.000 0.978 318 Q CA 1.560 57.397 55.803 0.055 0.000 0.844 318 Q CB -0.395 28.355 28.738 0.020 0.000 0.898 318 Q HN 0.707 nan 8.270 nan 0.000 0.426 319 Y N 0.696 120.951 120.300 -0.075 0.000 2.263 319 Y HA -0.102 4.448 4.550 -0.000 0.000 0.292 319 Y C 1.719 177.684 175.900 0.108 0.000 1.130 319 Y CA 1.249 59.345 58.100 -0.006 0.000 1.179 319 Y CB -0.063 38.286 38.460 -0.186 0.000 0.998 319 Y HN 0.112 nan 8.280 nan 0.000 0.532 320 L N -0.457 120.872 121.223 0.177 0.000 2.093 320 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 320 L C 2.696 179.591 176.870 0.041 0.000 1.085 320 L CA 1.428 56.339 54.840 0.118 0.000 0.755 320 L CB -0.546 41.648 42.059 0.225 0.000 0.904 320 L HN 0.106 nan 8.230 nan 0.000 0.435 321 R N 0.029 120.565 120.500 0.059 0.000 2.083 321 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 321 R C 2.491 178.800 176.300 0.016 0.000 1.137 321 R CA 1.925 58.048 56.100 0.039 0.000 0.951 321 R CB -0.084 30.245 30.300 0.048 0.000 0.851 321 R HN 0.256 nan 8.270 nan 0.000 0.434 322 S N -0.436 115.273 115.700 0.016 0.000 2.359 322 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 322 S C 1.922 176.495 174.600 -0.045 0.000 1.035 322 S CA 1.962 60.167 58.200 0.010 0.000 1.018 322 S CB -0.311 62.933 63.200 0.073 0.000 0.876 322 S HN 0.666 nan 8.310 nan 0.000 0.448 323 T N -1.284 113.188 114.554 -0.138 0.000 3.081 323 T HA 0.157 4.507 4.350 -0.000 0.000 0.255 323 T C 0.564 175.222 174.700 -0.069 0.000 1.113 323 T CA -0.087 61.921 62.100 -0.153 0.000 1.082 323 T CB -0.118 68.548 68.868 -0.337 0.000 0.939 323 T HN 0.139 nan 8.240 nan 0.000 0.506 324 R N 0.594 121.072 120.500 -0.038 0.000 3.641 324 R HA -0.098 4.242 4.340 -0.000 0.000 0.286 324 R C 0.206 176.509 176.300 0.005 0.000 1.153 324 R CA 0.760 56.856 56.100 -0.006 0.000 0.775 324 R CB -2.803 27.496 30.300 -0.001 0.000 1.215 324 R HN 0.775 nan 8.270 nan 0.000 0.474 325 A N 0.451 123.276 122.820 0.008 0.000 2.269 325 A HA 0.579 4.899 4.320 -0.000 0.000 0.327 325 A C 0.155 177.781 177.584 0.070 0.000 1.112 325 A CA -0.464 51.596 52.037 0.039 0.000 0.865 325 A CB 1.171 20.198 19.000 0.046 0.000 1.227 325 A HN 0.253 nan 8.150 nan 0.000 0.498 326 Q N 0.624 120.467 119.800 0.072 0.000 2.293 326 Q HA 0.590 4.930 4.340 -0.000 0.000 0.261 326 Q C -0.354 175.692 176.000 0.077 0.000 0.960 326 Q CA -0.730 55.111 55.803 0.063 0.000 0.882 326 Q CB 1.508 30.270 28.738 0.041 0.000 1.275 326 Q HN 0.950 nan 8.270 nan 0.000 0.445 327 A N 2.736 125.580 122.820 0.040 0.000 2.425 327 A HA 0.540 4.860 4.320 -0.000 0.000 0.249 327 A C 0.003 177.596 177.584 0.015 0.000 1.084 327 A CA 0.187 52.209 52.037 -0.025 0.000 0.781 327 A CB 0.316 19.194 19.000 -0.203 0.000 1.019 327 A HN 0.886 nan 8.150 nan 0.000 0.490 328 A N 4.297 127.168 122.820 0.085 0.000 2.546 328 A HA 0.470 4.790 4.320 -0.000 0.000 0.243 328 A C -2.166 175.475 177.584 0.096 0.000 1.063 328 A CA -0.729 51.374 52.037 0.111 0.000 0.757 328 A CB -0.738 18.467 19.000 0.341 0.000 0.991 328 A HN 0.632 nan 8.150 nan 0.000 0.503 329 P HA 0.107 nan 4.420 nan 0.000 0.269 329 P C 0.474 177.785 177.300 0.019 0.000 1.209 329 P CA -0.200 62.878 63.100 -0.037 0.000 0.776 329 P CB 0.539 32.192 31.700 -0.079 0.000 0.876 330 K N 1.396 121.858 120.400 0.103 0.000 2.113 330 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 330 K C 1.851 178.577 176.600 0.209 0.000 1.047 330 K CA 2.086 58.486 56.287 0.188 0.000 0.928 330 K CB -0.650 31.934 32.500 0.141 0.000 0.716 330 K HN 0.719 nan 8.250 nan 0.000 0.446 331 H N 0.079 119.208 119.070 0.099 0.000 2.518 331 H HA -0.023 4.533 4.556 -0.000 0.000 0.289 331 H C 1.611 176.921 175.328 -0.031 0.000 1.051 331 H CA 0.928 57.002 56.048 0.044 0.000 1.280 331 H CB -0.482 29.281 29.762 0.001 0.000 1.380 331 H HN 0.091 nan 8.280 nan 0.000 0.566 332 L N -0.623 120.242 121.223 -0.597 0.000 2.362 332 L HA 0.011 4.351 4.340 -0.000 0.000 0.219 332 L C 0.045 176.611 176.870 -0.506 0.000 1.134 332 L CA 0.268 54.656 54.840 -0.754 0.000 0.807 332 L CB -0.249 40.921 42.059 -1.483 0.000 0.927 332 L HN 0.173 nan 8.230 nan 0.000 0.447 333 F N -0.605 119.288 119.950 -0.095 0.000 2.405 333 F HA 0.125 4.652 4.527 -0.000 0.000 0.355 333 F C 1.252 177.054 175.800 0.002 0.000 1.121 333 F CA -0.602 57.388 58.000 -0.017 0.000 1.112 333 F CB 1.071 40.044 39.000 -0.044 0.000 1.126 333 F HN -0.278 nan 8.300 nan 0.000 0.481 334 V N -0.152 119.841 119.914 0.132 0.000 2.626 334 V HA -0.089 4.031 4.120 -0.000 0.000 0.252 334 V C 0.790 176.952 176.094 0.113 0.000 1.067 334 V CA 1.359 63.724 62.300 0.109 0.000 1.081 334 V CB -0.349 31.522 31.823 0.080 0.000 0.686 334 V HN 0.595 nan 8.190 nan 0.000 0.468 335 S N 0.231 115.994 115.700 0.105 0.000 2.566 335 S HA 0.522 4.992 4.470 -0.000 0.000 0.324 335 S C 0.028 174.687 174.600 0.098 0.000 1.081 335 S CA -0.569 57.687 58.200 0.093 0.000 1.105 335 S CB 1.192 64.424 63.200 0.053 0.000 0.981 335 S HN 0.640 nan 8.310 nan 0.000 0.464 336 Q N 2.601 122.422 119.800 0.035 0.000 2.086 336 Q HA 0.298 4.638 4.340 -0.000 0.000 0.220 336 Q C 0.081 176.019 176.000 -0.103 0.000 0.792 336 Q CA -0.283 55.462 55.803 -0.096 0.000 1.062 336 Q CB 0.810 29.398 28.738 -0.251 0.000 1.198 336 Q HN 0.784 nan 8.270 nan 0.000 0.466 337 S N -0.028 115.739 115.700 0.112 0.000 3.521 337 S HA -0.226 4.244 4.470 -0.000 0.000 0.328 337 S C 0.334 175.015 174.600 0.134 0.000 1.165 337 S CA 1.166 59.462 58.200 0.160 0.000 0.941 337 S CB -1.556 61.775 63.200 0.217 0.000 0.951 337 S HN 0.671 nan 8.310 nan 0.000 0.539 338 H N 0.137 119.302 119.070 0.158 0.000 2.575 338 H HA 0.226 4.782 4.556 -0.000 0.000 0.267 338 H C 1.190 176.581 175.328 0.106 0.000 0.966 338 H CA 0.440 56.558 56.048 0.116 0.000 1.165 338 H CB 0.509 30.336 29.762 0.108 0.000 1.433 338 H HN 0.534 nan 8.280 nan 0.000 0.544 339 S N 1.325 117.157 115.700 0.220 0.000 2.593 339 S HA 0.315 4.785 4.470 -0.000 0.000 0.297 339 S C -2.703 171.988 174.600 0.152 0.000 1.112 339 S CA -1.852 56.449 58.200 0.167 0.000 1.043 339 S CB 1.855 65.145 63.200 0.149 0.000 1.054 339 S HN -0.056 nan 8.310 nan 0.000 0.516 340 P HA 0.191 nan 4.420 nan 0.000 0.260 340 P C -2.242 175.144 177.300 0.144 0.000 1.185 340 P CA -0.575 62.601 63.100 0.126 0.000 0.763 340 P CB -0.719 31.047 31.700 0.110 0.000 0.776 341 P HA 0.171 nan 4.420 nan 0.000 0.274 341 P C -2.399 175.015 177.300 0.190 0.000 1.260 341 P CA -1.602 61.607 63.100 0.182 0.000 0.793 341 P CB -1.023 30.786 31.700 0.182 0.000 1.048 342 P HA 0.183 nan 4.420 nan 0.000 0.276 342 P C -0.069 177.392 177.300 0.268 0.000 1.264 342 P CA 0.094 63.339 63.100 0.242 0.000 0.769 342 P CB 0.265 32.128 31.700 0.272 0.000 0.840 343 L N 3.068 124.449 121.223 0.263 0.000 2.499 343 L HA 0.161 4.501 4.340 -0.000 0.000 0.273 343 L C 1.787 178.807 176.870 0.249 0.000 1.195 343 L CA 1.180 56.190 54.840 0.283 0.000 0.882 343 L CB -0.455 41.800 42.059 0.327 0.000 1.133 343 L HN 0.803 nan 8.230 nan 0.000 0.483 344 G N 2.823 111.691 108.800 0.113 0.000 2.217 344 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 344 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 344 G C 0.009 174.561 174.900 -0.581 0.000 0.990 344 G CA -0.484 44.421 45.100 -0.325 0.000 0.627 344 G HN 0.415 nan 8.290 nan 0.000 0.522 345 F N 2.364 122.110 119.950 -0.340 0.000 2.334 345 F HA 0.613 5.140 4.527 -0.000 0.000 0.367 345 F C 0.477 176.125 175.800 -0.254 0.000 1.115 345 F CA -0.508 57.208 58.000 -0.474 0.000 1.116 345 F CB 1.407 39.898 39.000 -0.848 0.000 1.230 345 F HN -0.075 nan 8.300 nan 0.000 0.484 346 Q N 2.230 121.959 119.800 -0.119 0.000 2.345 346 Q HA 0.413 4.753 4.340 -0.000 0.000 0.268 346 Q C -0.381 175.598 176.000 -0.034 0.000 1.054 346 Q CA -1.024 54.754 55.803 -0.043 0.000 0.835 346 Q CB 2.958 31.663 28.738 -0.055 0.000 1.339 346 Q HN 0.310 nan 8.270 nan 0.000 0.447 347 V N 1.400 121.318 119.914 0.006 0.000 2.720 347 V HA 0.139 4.259 4.120 -0.000 0.000 0.307 347 V C 1.477 177.563 176.094 -0.013 0.000 1.071 347 V CA 2.095 64.400 62.300 0.008 0.000 1.199 347 V CB 0.099 31.930 31.823 0.013 0.000 0.900 347 V HN 1.117 nan 8.190 nan 0.000 0.494 348 G N 3.599 112.395 108.800 -0.007 0.000 2.284 348 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.230 348 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.230 348 G C 0.236 175.128 174.900 -0.014 0.000 1.021 348 G CA 0.179 45.275 45.100 -0.006 0.000 0.619 348 G HN 0.548 nan 8.290 nan 0.000 0.510 349 M N 1.033 120.604 119.600 -0.048 0.000 2.232 349 M HA 0.383 4.863 4.480 -0.000 0.000 0.321 349 M C 0.643 176.921 176.300 -0.037 0.000 1.101 349 M CA 0.632 55.883 55.300 -0.082 0.000 1.181 349 M CB 0.552 33.044 32.600 -0.181 0.000 1.432 349 M HN 0.090 nan 8.290 nan 0.000 0.457 350 K N 2.584 122.963 120.400 -0.036 0.000 2.208 350 K HA 0.872 5.192 4.320 -0.000 0.000 0.247 350 K C -0.994 175.573 176.600 -0.054 0.000 0.953 350 K CA -0.747 55.572 56.287 0.054 0.000 0.837 350 K CB 2.166 34.807 32.500 0.235 0.000 1.131 350 K HN 0.669 nan 8.250 nan 0.000 0.431 351 L N -2.379 118.885 121.223 0.068 0.000 2.933 351 L HA 0.528 4.868 4.340 -0.000 0.000 0.271 351 L C -1.475 175.534 176.870 0.231 0.000 1.071 351 L CA -1.165 53.721 54.840 0.076 0.000 0.938 351 L CB 1.729 43.934 42.059 0.242 0.000 1.534 351 L HN 0.465 nan 8.230 nan 0.000 0.396 352 E N 0.396 120.718 120.200 0.203 0.000 2.183 352 E HA 0.780 5.130 4.350 -0.000 0.000 0.271 352 E C -1.054 175.660 176.600 0.190 0.000 0.919 352 E CA -0.940 55.625 56.400 0.275 0.000 0.781 352 E CB 2.287 32.188 29.700 0.336 0.000 1.140 352 E HN 0.807 nan 8.360 nan 0.000 0.402 353 A N 2.239 125.179 122.820 0.200 0.000 2.449 353 A HA 0.462 4.782 4.320 -0.000 0.000 0.302 353 A C -0.662 177.163 177.584 0.401 0.000 1.048 353 A CA -0.691 51.489 52.037 0.238 0.000 0.708 353 A CB 1.316 20.339 19.000 0.039 0.000 1.274 353 A HN 0.394 nan 8.150 nan 0.000 0.410 354 V N 2.367 122.519 119.914 0.397 0.000 2.585 354 V HA 0.065 4.185 4.120 -0.000 0.000 0.296 354 V C 0.335 176.651 176.094 0.369 0.000 1.035 354 V CA 0.110 62.607 62.300 0.329 0.000 1.084 354 V CB 0.986 32.995 31.823 0.311 0.000 0.953 354 V HN 0.886 nan 8.190 nan 0.000 0.483 355 D N 4.656 125.100 120.400 0.074 0.000 2.359 355 D HA 0.094 4.734 4.640 -0.000 0.000 0.250 355 D C 1.301 177.489 176.300 -0.187 0.000 1.264 355 D CA 0.022 53.849 54.000 -0.288 0.000 0.911 355 D CB 0.455 40.828 40.800 -0.713 0.000 1.056 355 D HN 0.419 nan 8.370 nan 0.000 0.499 356 R N 2.838 123.229 120.500 -0.181 0.000 2.241 356 R HA -0.040 4.300 4.340 -0.000 0.000 0.224 356 R C 1.694 177.856 176.300 -0.230 0.000 1.101 356 R CA 1.048 56.934 56.100 -0.357 0.000 0.995 356 R CB 0.088 29.965 30.300 -0.704 0.000 0.870 356 R HN 0.526 nan 8.270 nan 0.000 0.463 357 M N -0.396 119.108 119.600 -0.160 0.000 2.541 357 M HA 0.026 4.506 4.480 -0.000 0.000 0.252 357 M C -0.072 176.158 176.300 -0.116 0.000 1.125 357 M CA 0.746 55.984 55.300 -0.104 0.000 1.091 357 M CB 0.594 33.179 32.600 -0.025 0.000 1.420 357 M HN -0.015 nan 8.290 nan 0.000 0.486 358 N N 0.226 118.822 118.700 -0.173 0.000 2.697 358 N HA 0.190 4.930 4.740 -0.000 0.000 0.253 358 N C -2.435 172.985 175.510 -0.150 0.000 1.604 358 N CA -0.617 52.330 53.050 -0.172 0.000 0.772 358 N CB 1.034 39.368 38.487 -0.254 0.000 1.267 358 N HN -0.041 nan 8.380 nan 0.000 0.510 359 P HA -0.031 nan 4.420 nan 0.000 0.242 359 P C 1.387 178.677 177.300 -0.016 0.000 1.197 359 P CA 0.701 63.767 63.100 -0.057 0.000 0.765 359 P CB 0.145 31.815 31.700 -0.050 0.000 0.936 360 S N -1.075 114.603 115.700 -0.037 0.000 2.515 360 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 360 S C 0.731 175.325 174.600 -0.010 0.000 0.987 360 S CA 0.227 58.418 58.200 -0.016 0.000 0.936 360 S CB -1.004 62.178 63.200 -0.029 0.000 0.766 360 S HN 0.078 nan 8.310 nan 0.000 0.528 361 L N 2.337 123.534 121.223 -0.043 0.000 2.282 361 L HA 0.571 4.911 4.340 -0.000 0.000 0.288 361 L C -0.961 175.925 176.870 0.027 0.000 1.033 361 L CA -0.898 53.915 54.840 -0.045 0.000 0.807 361 L CB 1.785 43.751 42.059 -0.155 0.000 1.209 361 L HN -0.031 nan 8.230 nan 0.000 0.423 362 V N 2.246 122.214 119.914 0.090 0.000 2.370 362 V HA 0.426 4.546 4.120 -0.000 0.000 0.283 362 V C -0.095 176.085 176.094 0.143 0.000 1.023 362 V CA -0.430 61.976 62.300 0.177 0.000 0.857 362 V CB 1.399 33.383 31.823 0.269 0.000 0.985 362 V HN 0.872 nan 8.190 nan 0.000 0.443 363 C N 3.543 122.959 119.300 0.194 0.000 2.779 363 C HA 0.629 5.089 4.460 -0.000 0.000 0.314 363 C C 0.301 175.362 174.990 0.117 0.000 1.231 363 C CA -0.996 58.101 59.018 0.132 0.000 1.652 363 C CB 1.863 29.759 27.740 0.259 0.000 2.198 363 C HN 0.598 nan 8.230 nan 0.000 0.483 364 V N 2.372 122.242 119.914 -0.073 0.000 2.529 364 V HA 0.454 4.574 4.120 -0.000 0.000 0.292 364 V C 0.626 176.748 176.094 0.047 0.000 1.028 364 V CA 0.785 63.032 62.300 -0.090 0.000 1.074 364 V CB 0.210 31.630 31.823 -0.672 0.000 0.958 364 V HN 1.113 nan 8.190 nan 0.000 0.481 365 A N 4.586 127.505 122.820 0.164 0.000 2.569 365 A HA 0.920 5.240 4.320 -0.000 0.000 0.290 365 A C -0.566 177.081 177.584 0.106 0.000 1.136 365 A CA -0.582 51.418 52.037 -0.060 0.000 0.710 365 A CB 2.174 20.949 19.000 -0.376 0.000 1.303 365 A HN 0.658 nan 8.150 nan 0.000 0.413 366 S N -0.760 114.955 115.700 0.026 0.000 2.549 366 S HA 0.564 5.034 4.470 -0.000 0.000 0.280 366 S C -0.872 173.748 174.600 0.033 0.000 1.109 366 S CA -0.496 57.756 58.200 0.086 0.000 0.905 366 S CB 1.786 65.080 63.200 0.156 0.000 1.081 366 S HN 0.782 nan 8.310 nan 0.000 0.477 367 V N 2.987 122.916 119.914 0.026 0.000 2.455 367 V HA 0.262 4.382 4.120 -0.000 0.000 0.273 367 V C 1.320 177.427 176.094 0.021 0.000 1.045 367 V CA 0.131 62.447 62.300 0.026 0.000 0.976 367 V CB 0.488 32.304 31.823 -0.012 0.000 0.993 367 V HN 1.156 nan 8.190 nan 0.000 0.475 368 T N -0.814 113.739 114.554 -0.001 0.000 3.010 368 T HA 0.248 4.598 4.350 -0.000 0.000 0.257 368 T C 0.116 174.828 174.700 0.019 0.000 1.020 368 T CA -0.089 62.005 62.100 -0.011 0.000 0.938 368 T CB 0.372 69.204 68.868 -0.060 0.000 1.049 368 T HN 0.559 nan 8.240 nan 0.000 0.522 369 D N -0.033 120.385 120.400 0.030 0.000 2.717 369 D HA 0.514 5.154 4.640 -0.000 0.000 0.223 369 D C -1.843 174.614 176.300 0.262 0.000 1.240 369 D CA -0.396 53.710 54.000 0.177 0.000 0.801 369 D CB 2.576 43.519 40.800 0.238 0.000 1.556 369 D HN 0.015 nan 8.370 nan 0.000 0.462 370 V N 1.970 122.138 119.914 0.424 0.000 2.668 370 V HA 0.601 4.721 4.120 -0.000 0.000 0.304 370 V C -0.675 175.734 176.094 0.525 0.000 1.071 370 V CA -0.683 61.895 62.300 0.463 0.000 0.894 370 V CB 2.036 34.040 31.823 0.302 0.000 1.008 370 V HN 0.436 nan 8.190 nan 0.000 0.425 371 V N 4.021 124.268 119.914 0.554 0.000 2.532 371 V HA 0.465 4.585 4.120 -0.000 0.000 0.294 371 V C 0.114 176.383 176.094 0.291 0.000 1.036 371 V CA -0.452 62.102 62.300 0.422 0.000 0.876 371 V CB 1.276 33.328 31.823 0.381 0.000 1.012 371 V HN 1.028 nan 8.190 nan 0.000 0.432 372 D N 3.224 123.769 120.400 0.242 0.000 3.608 372 D HA -0.275 4.365 4.640 -0.000 0.000 0.152 372 D C 1.608 178.022 176.300 0.190 0.000 0.971 372 D CA 2.091 56.205 54.000 0.190 0.000 1.072 372 D CB -0.707 40.183 40.800 0.151 0.000 0.507 372 D HN 0.853 nan 8.370 nan 0.000 0.520 373 S N 0.919 116.710 115.700 0.152 0.000 2.603 373 S HA 0.152 4.622 4.470 -0.000 0.000 0.220 373 S C 0.857 175.539 174.600 0.137 0.000 0.967 373 S CA 0.334 58.618 58.200 0.141 0.000 0.920 373 S CB 0.386 63.647 63.200 0.102 0.000 0.773 373 S HN 0.294 nan 8.310 nan 0.000 0.529 374 R N 0.250 120.859 120.500 0.181 0.000 2.892 374 R HA 0.719 5.059 4.340 -0.000 0.000 0.265 374 R C -1.211 175.316 176.300 0.378 0.000 1.025 374 R CA -0.876 55.312 56.100 0.147 0.000 0.982 374 R CB 1.382 31.790 30.300 0.179 0.000 1.185 374 R HN 0.414 nan 8.270 nan 0.000 0.484 375 F N -0.874 119.233 119.950 0.262 0.000 2.643 375 F HA 0.604 5.131 4.527 -0.000 0.000 0.314 375 F C -1.414 174.261 175.800 -0.208 0.000 1.096 375 F CA -1.549 56.511 58.000 0.099 0.000 0.953 375 F CB 0.920 39.902 39.000 -0.029 0.000 1.345 375 F HN 0.224 nan 8.300 nan 0.000 0.468 376 L N 2.577 123.578 121.223 -0.369 0.000 2.296 376 L HA 0.744 5.084 4.340 -0.000 0.000 0.286 376 L C -1.191 175.501 176.870 -0.298 0.000 1.023 376 L CA -0.672 53.686 54.840 -0.803 0.000 0.812 376 L CB 1.571 42.860 42.059 -1.283 0.000 1.223 376 L HN 0.616 nan 8.230 nan 0.000 0.421 377 V N 5.020 124.704 119.914 -0.383 0.000 2.407 377 V HA 0.341 4.461 4.120 -0.000 0.000 0.278 377 V C -0.692 175.161 176.094 -0.401 0.000 1.037 377 V CA -0.499 61.564 62.300 -0.395 0.000 0.900 377 V CB 0.985 32.381 31.823 -0.712 0.000 0.983 377 V HN 0.860 nan 8.190 nan 0.000 0.459 378 H N 4.330 123.168 119.070 -0.386 0.000 2.538 378 H HA 0.553 5.109 4.556 -0.000 0.000 0.353 378 H C -1.183 173.947 175.328 -0.330 0.000 1.109 378 H CA -1.040 54.878 56.048 -0.218 0.000 1.192 378 H CB 1.266 30.994 29.762 -0.056 0.000 1.555 378 H HN 0.453 nan 8.280 nan 0.000 0.518 379 F N 3.238 122.842 119.950 -0.577 0.000 2.404 379 F HA 0.153 4.680 4.527 -0.000 0.000 0.359 379 F C 0.248 175.836 175.800 -0.353 0.000 1.134 379 F CA -0.624 57.171 58.000 -0.342 0.000 1.160 379 F CB 0.218 39.074 39.000 -0.241 0.000 1.186 379 F HN 0.546 nan 8.300 nan 0.000 0.526 380 D N 3.774 124.167 120.400 -0.012 0.000 2.531 380 D HA -0.030 4.609 4.640 -0.000 0.000 0.239 380 D C 0.632 177.019 176.300 0.145 0.000 1.144 380 D CA 0.997 55.077 54.000 0.133 0.000 0.869 380 D CB 0.129 41.057 40.800 0.213 0.000 1.160 380 D HN 0.488 nan 8.370 nan 0.000 0.484 381 N N 0.155 118.952 118.700 0.162 0.000 2.965 381 N HA -0.199 4.541 4.740 -0.000 0.000 0.232 381 N C -0.868 174.559 175.510 -0.140 0.000 0.913 381 N CA 0.796 53.846 53.050 -0.001 0.000 0.981 381 N CB -1.344 37.056 38.487 -0.145 0.000 1.077 381 N HN 0.488 nan 8.380 nan 0.000 0.589 382 W N 1.566 122.918 121.300 0.088 0.000 2.485 382 W HA 0.406 5.066 4.660 -0.000 0.000 0.364 382 W C 0.875 177.561 176.519 0.278 0.000 1.171 382 W CA -0.522 56.908 57.345 0.142 0.000 1.304 382 W CB 0.249 29.748 29.460 0.066 0.000 1.335 382 W HN -0.004 nan 8.180 nan 0.000 0.643 383 D N -0.625 120.123 120.400 0.580 0.000 2.393 383 D HA -0.039 4.601 4.640 -0.000 0.000 0.246 383 D C 0.849 177.443 176.300 0.491 0.000 1.275 383 D CA -0.087 54.177 54.000 0.439 0.000 0.979 383 D CB 0.332 41.311 40.800 0.298 0.000 1.101 383 D HN 0.462 nan 8.370 nan 0.000 0.505 384 D N -1.635 118.988 120.400 0.372 0.000 2.349 384 D HA -0.133 4.507 4.640 -0.000 0.000 0.224 384 D C 1.414 177.828 176.300 0.190 0.000 1.029 384 D CA 0.880 55.087 54.000 0.344 0.000 0.879 384 D CB -0.820 40.131 40.800 0.251 0.000 0.906 384 D HN 0.488 nan 8.370 nan 0.000 0.528 385 T N -2.253 112.313 114.554 0.020 0.000 2.929 385 T HA -0.183 4.167 4.350 -0.000 0.000 0.271 385 T C 1.480 175.996 174.700 -0.307 0.000 1.085 385 T CA 0.727 62.667 62.100 -0.266 0.000 1.125 385 T CB -0.812 67.785 68.868 -0.452 0.000 0.874 385 T HN 0.189 nan 8.240 nan 0.000 0.494 386 Y N 1.316 121.651 120.300 0.060 0.000 2.511 386 Y HA 0.310 4.860 4.550 -0.000 0.000 0.279 386 Y C 0.698 176.755 175.900 0.263 0.000 1.157 386 Y CA -1.205 56.907 58.100 0.020 0.000 1.300 386 Y CB -0.372 37.930 38.460 -0.264 0.000 1.052 386 Y HN 0.175 nan 8.280 nan 0.000 0.529 387 D N 0.636 121.249 120.400 0.355 0.000 2.423 387 D HA 0.079 4.719 4.640 -0.000 0.000 0.238 387 D C -0.507 175.922 176.300 0.214 0.000 1.142 387 D CA 0.702 54.836 54.000 0.223 0.000 0.884 387 D CB 0.273 41.145 40.800 0.120 0.000 1.199 387 D HN 0.293 nan 8.370 nan 0.000 0.438 388 Y N -2.130 118.193 120.300 0.038 0.000 2.581 388 Y HA 0.554 5.104 4.550 -0.000 0.000 0.337 388 Y C -1.499 174.319 175.900 -0.136 0.000 1.108 388 Y CA -1.662 56.437 58.100 -0.003 0.000 1.033 388 Y CB 0.426 38.911 38.460 0.041 0.000 1.318 388 Y HN 0.250 nan 8.280 nan 0.000 0.459 389 W N 2.701 124.083 121.300 0.136 0.000 2.316 389 W HA 0.595 5.255 4.660 -0.000 0.000 0.311 389 W C -0.088 176.386 176.519 -0.075 0.000 1.217 389 W CA 0.134 57.466 57.345 -0.022 0.000 1.199 389 W CB 1.472 30.919 29.460 -0.022 0.000 1.202 389 W HN 1.025 nan 8.180 nan 0.000 0.528 390 C N 0.870 120.068 119.300 -0.170 0.000 3.292 390 C HA 0.783 5.243 4.460 -0.000 0.000 0.369 390 C C -0.672 173.859 174.990 -0.765 0.000 1.664 390 C CA -0.887 57.953 59.018 -0.296 0.000 1.204 390 C CB 1.290 28.974 27.740 -0.094 0.000 1.978 390 C HN 0.670 nan 8.230 nan 0.000 0.435 391 D N -0.918 119.167 120.400 -0.526 0.000 2.553 391 D HA 0.619 5.259 4.640 -0.000 0.000 0.249 391 D C -2.540 173.607 176.300 -0.255 0.000 1.062 391 D CA -1.845 51.894 54.000 -0.436 0.000 1.085 391 D CB 0.480 41.194 40.800 -0.144 0.000 1.350 391 D HN 0.240 nan 8.370 nan 0.000 0.575 392 P HA -0.043 nan 4.420 nan 0.000 0.223 392 P C 0.788 178.130 177.300 0.070 0.000 1.144 392 P CA 1.423 64.486 63.100 -0.061 0.000 0.783 392 P CB 0.092 31.839 31.700 0.077 0.000 0.771 393 S N -2.994 112.727 115.700 0.035 0.000 2.577 393 S HA 0.121 4.591 4.470 -0.000 0.000 0.219 393 S C 0.891 175.467 174.600 -0.039 0.000 0.962 393 S CA -0.418 57.803 58.200 0.036 0.000 0.921 393 S CB -0.815 62.408 63.200 0.038 0.000 0.789 393 S HN -0.023 nan 8.310 nan 0.000 0.497 394 S N 3.852 119.526 115.700 -0.043 0.000 2.563 394 S HA 0.139 4.609 4.470 -0.000 0.000 0.294 394 S C -1.119 173.344 174.600 -0.229 0.000 1.279 394 S CA -0.856 57.290 58.200 -0.090 0.000 1.069 394 S CB 0.669 63.892 63.200 0.039 0.000 0.828 394 S HN 0.355 nan 8.310 nan 0.000 0.497 395 P HA 0.009 nan 4.420 nan 0.000 0.242 395 P C 0.018 176.903 177.300 -0.692 0.000 1.197 395 P CA 0.688 63.380 63.100 -0.679 0.000 0.765 395 P CB -0.099 30.962 31.700 -1.064 0.000 0.936 396 Y N 0.601 120.779 120.300 -0.204 0.000 2.457 396 Y HA 0.254 4.804 4.550 -0.000 0.000 0.263 396 Y C 1.609 177.415 175.900 -0.157 0.000 1.164 396 Y CA -0.560 57.462 58.100 -0.130 0.000 1.274 396 Y CB -0.201 38.229 38.460 -0.050 0.000 1.097 396 Y HN -0.014 nan 8.280 nan 0.000 0.523 397 I N -2.823 117.618 120.570 -0.215 0.000 2.846 397 I HA 0.636 4.806 4.170 -0.000 0.000 0.307 397 I C -0.730 174.970 176.117 -0.695 0.000 1.053 397 I CA -0.853 60.357 61.300 -0.151 0.000 1.050 397 I CB 2.532 40.724 38.000 0.320 0.000 1.239 397 I HN -0.159 nan 8.210 nan 0.000 0.439 398 H N 1.243 120.134 119.070 -0.299 0.000 3.037 398 H HA 0.444 5.000 4.556 -0.000 0.000 0.355 398 H C -2.820 171.930 175.328 -0.963 0.000 1.263 398 H CA -1.415 54.112 56.048 -0.869 0.000 1.129 398 H CB 2.277 31.409 29.762 -1.050 0.000 1.861 398 H HN 0.425 nan 8.280 nan 0.000 0.546 399 P HA -0.008 nan 4.420 nan 0.000 0.272 399 P C 0.196 177.344 177.300 -0.254 0.000 1.223 399 P CA -0.380 62.357 63.100 -0.605 0.000 0.784 399 P CB 0.725 32.155 31.700 -0.451 0.000 0.923 400 V N 2.063 121.761 119.914 -0.359 0.000 2.678 400 V HA 0.108 4.228 4.120 -0.000 0.000 0.304 400 V C 1.843 177.743 176.094 -0.324 0.000 1.086 400 V CA 2.378 64.276 62.300 -0.670 0.000 1.246 400 V CB -0.900 30.275 31.823 -1.081 0.000 0.861 400 V HN 1.099 nan 8.190 nan 0.000 0.491 401 G N 4.200 112.928 108.800 -0.119 0.000 2.213 401 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.226 401 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.226 401 G C 0.527 175.488 174.900 0.102 0.000 0.992 401 G CA 0.585 45.709 45.100 0.041 0.000 0.632 401 G HN 0.887 nan 8.290 nan 0.000 0.511 402 W N 0.855 122.111 121.300 -0.073 0.000 2.335 402 W HA -0.108 4.552 4.660 -0.000 0.000 0.311 402 W C 2.564 179.034 176.519 -0.082 0.000 1.213 402 W CA 2.817 60.097 57.345 -0.109 0.000 1.274 402 W CB -0.635 28.718 29.460 -0.179 0.000 1.148 402 W HN 0.350 nan 8.180 nan 0.000 0.498 403 C N -0.216 119.201 119.300 0.194 0.000 2.429 403 C HA -0.234 4.226 4.460 -0.000 0.000 0.277 403 C C 2.718 177.639 174.990 -0.115 0.000 1.262 403 C CA 1.660 60.672 59.018 -0.010 0.000 1.733 403 C CB -1.439 26.414 27.740 0.189 0.000 2.010 403 C HN 0.542 nan 8.230 nan 0.000 0.483 404 Q N 1.067 120.867 119.800 -0.000 0.000 2.050 404 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 404 Q C 2.369 178.308 176.000 -0.101 0.000 0.980 404 Q CA 1.775 57.568 55.803 -0.017 0.000 0.840 404 Q CB -0.261 28.512 28.738 0.060 0.000 0.898 404 Q HN 0.663 nan 8.270 nan 0.000 0.424 405 K N -0.237 120.077 120.400 -0.144 0.000 2.074 405 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 405 K C 1.878 178.306 176.600 -0.287 0.000 1.048 405 K CA 1.642 57.812 56.287 -0.195 0.000 0.926 405 K CB 0.051 32.430 32.500 -0.202 0.000 0.713 405 K HN 0.292 nan 8.250 nan 0.000 0.444 406 Q N -0.769 118.747 119.800 -0.473 0.000 2.472 406 Q HA 0.006 4.346 4.340 -0.000 0.000 0.208 406 Q C 0.817 176.626 176.000 -0.318 0.000 0.958 406 Q CA 0.909 56.393 55.803 -0.532 0.000 0.932 406 Q CB 0.583 28.716 28.738 -1.008 0.000 1.007 406 Q HN 0.667 nan 8.270 nan 0.000 0.508 407 G N 2.009 110.675 108.800 -0.223 0.000 2.225 407 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.267 407 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.267 407 G C -0.198 174.627 174.900 -0.125 0.000 1.024 407 G CA 0.560 45.577 45.100 -0.138 0.000 0.784 407 G HN 0.241 nan 8.290 nan 0.000 0.507 408 K N 0.624 120.932 120.400 -0.152 0.000 2.156 408 K HA 0.541 4.861 4.320 -0.000 0.000 0.254 408 K C -2.360 174.223 176.600 -0.029 0.000 0.950 408 K CA -2.096 54.135 56.287 -0.094 0.000 0.849 408 K CB 2.031 34.458 32.500 -0.122 0.000 1.100 408 K HN 0.003 nan 8.250 nan 0.000 0.434 409 P HA 0.042 nan 4.420 nan 0.000 0.271 409 P C -1.087 176.229 177.300 0.027 0.000 1.216 409 P CA -0.510 62.593 63.100 0.005 0.000 0.771 409 P CB 0.518 32.215 31.700 -0.004 0.000 0.864 410 L N 3.334 124.563 121.223 0.011 0.000 2.282 410 L HA 0.362 4.702 4.340 -0.000 0.000 0.288 410 L C -0.141 176.657 176.870 -0.120 0.000 1.033 410 L CA 0.126 54.959 54.840 -0.011 0.000 0.807 410 L CB 0.931 42.989 42.059 -0.002 0.000 1.209 410 L HN 0.245 nan 8.230 nan 0.000 0.423 411 T N 7.761 122.247 114.554 -0.113 0.000 2.727 411 T HA 0.334 4.684 4.350 -0.000 0.000 0.295 411 T C -2.336 172.168 174.700 -0.327 0.000 0.915 411 T CA -0.718 61.292 62.100 -0.151 0.000 1.066 411 T CB 0.375 69.197 68.868 -0.078 0.000 0.891 411 T HN 0.500 nan 8.240 nan 0.000 0.516 412 P HA 0.339 nan 4.420 nan 0.000 0.277 412 P C -2.720 174.276 177.300 -0.507 0.000 1.271 412 P CA -2.071 60.456 63.100 -0.955 0.000 0.795 412 P CB -0.532 30.566 31.700 -1.004 0.000 1.101 413 P HA 0.014 nan 4.420 nan 0.000 0.266 413 P C 0.025 177.227 177.300 -0.163 0.000 1.193 413 P CA 0.261 63.234 63.100 -0.212 0.000 0.770 413 P CB 0.059 31.661 31.700 -0.163 0.000 0.836 414 Q N 2.410 121.967 119.800 -0.405 0.000 2.304 414 Q HA -0.142 4.198 4.340 -0.000 0.000 0.315 414 Q C 0.016 175.822 176.000 -0.323 0.000 1.075 414 Q CA 0.803 56.195 55.803 -0.684 0.000 0.988 414 Q CB -0.252 27.540 28.738 -1.577 0.000 1.146 414 Q HN 0.465 nan 8.270 nan 0.000 0.383 415 D N 1.743 122.015 120.400 -0.212 0.000 3.076 415 D HA -0.274 4.366 4.640 -0.000 0.000 0.218 415 D C -0.861 175.413 176.300 -0.044 0.000 1.156 415 D CA 0.821 54.749 54.000 -0.120 0.000 0.921 415 D CB -1.598 39.111 40.800 -0.150 0.000 1.113 415 D HN 0.593 nan 8.370 nan 0.000 0.418 416 Y N 1.207 121.439 120.300 -0.114 0.000 2.721 416 Y HA 0.235 4.785 4.550 -0.000 0.000 0.329 416 Y C -1.750 174.136 175.900 -0.022 0.000 1.211 416 Y CA -0.998 57.070 58.100 -0.053 0.000 1.512 416 Y CB 0.579 39.001 38.460 -0.064 0.000 1.249 416 Y HN -0.135 nan 8.280 nan 0.000 0.549 417 P HA 0.004 nan 4.420 nan 0.000 0.268 417 P C -0.592 176.657 177.300 -0.086 0.000 1.204 417 P CA 0.287 63.244 63.100 -0.237 0.000 0.768 417 P CB 0.429 31.955 31.700 -0.290 0.000 0.842 418 D N 3.232 123.632 120.400 -0.000 0.000 2.803 418 D HA -0.136 4.504 4.640 -0.000 0.000 0.233 418 D C -1.161 175.232 176.300 0.156 0.000 1.182 418 D CA 0.265 54.300 54.000 0.058 0.000 0.726 418 D CB -0.428 40.395 40.800 0.038 0.000 0.987 418 D HN 0.267 nan 8.370 nan 0.000 0.412 419 P HA -0.138 nan 4.420 nan 0.000 0.218 419 P C 1.135 178.510 177.300 0.126 0.000 1.149 419 P CA 0.812 64.027 63.100 0.192 0.000 0.817 419 P CB 0.242 31.997 31.700 0.092 0.000 0.785 420 D N 0.053 120.502 120.400 0.082 0.000 2.221 420 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 420 D C 0.990 177.335 176.300 0.074 0.000 0.982 420 D CA 1.021 55.056 54.000 0.058 0.000 0.857 420 D CB -0.693 40.130 40.800 0.037 0.000 0.934 420 D HN 0.384 nan 8.370 nan 0.000 0.475 421 N N -0.519 118.240 118.700 0.099 0.000 2.276 421 N HA 0.057 4.797 4.740 -0.000 0.000 0.212 421 N C -0.038 175.534 175.510 0.104 0.000 1.127 421 N CA -0.425 52.678 53.050 0.087 0.000 0.834 421 N CB 0.162 38.688 38.487 0.065 0.000 1.014 421 N HN 0.023 nan 8.380 nan 0.000 0.491 422 F N 1.827 121.757 119.950 -0.033 0.000 2.629 422 F HA 0.036 4.563 4.527 -0.000 0.000 0.377 422 F C 0.229 175.926 175.800 -0.173 0.000 1.101 422 F CA -0.378 57.505 58.000 -0.194 0.000 1.301 422 F CB 0.366 39.072 39.000 -0.489 0.000 1.062 422 F HN 0.044 nan 8.300 nan 0.000 0.583 423 C N 7.673 126.407 119.300 -0.944 0.000 2.446 423 C HA 0.284 4.744 4.460 -0.000 0.000 0.329 423 C C 0.895 175.424 174.990 -0.768 0.000 1.166 423 C CA -1.143 57.551 59.018 -0.541 0.000 1.341 423 C CB -0.476 27.130 27.740 -0.223 0.000 1.970 423 C HN 1.143 nan 8.230 nan 0.000 0.452 424 W N 2.048 123.133 121.300 -0.358 0.000 2.321 424 W HA -0.101 4.559 4.660 -0.000 0.000 0.306 424 W C 1.929 178.407 176.519 -0.067 0.000 1.217 424 W CA 1.913 59.199 57.345 -0.099 0.000 1.257 424 W CB 0.166 29.682 29.460 0.093 0.000 1.145 424 W HN 0.781 nan 8.180 nan 0.000 0.509 425 E N 0.150 120.462 120.200 0.187 0.000 2.058 425 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 425 E C 1.850 178.491 176.600 0.069 0.000 0.997 425 E CA 1.538 58.004 56.400 0.111 0.000 0.801 425 E CB -0.582 29.156 29.700 0.064 0.000 0.746 425 E HN 0.148 nan 8.360 nan 0.000 0.450 426 K N -0.546 119.860 120.400 0.010 0.000 2.057 426 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 426 K C 2.154 178.793 176.600 0.065 0.000 1.050 426 K CA 0.979 57.273 56.287 0.012 0.000 0.935 426 K CB -0.217 32.271 32.500 -0.021 0.000 0.715 426 K HN 0.149 nan 8.250 nan 0.000 0.439 427 Y N 1.773 121.989 120.300 -0.139 0.000 2.181 427 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 427 Y C 1.847 177.819 175.900 0.120 0.000 1.146 427 Y CA 1.416 59.493 58.100 -0.038 0.000 1.164 427 Y CB -0.296 38.036 38.460 -0.213 0.000 0.982 427 Y HN -0.004 nan 8.280 nan 0.000 0.515 428 L N -0.144 121.174 121.223 0.158 0.000 2.056 428 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 428 L C 2.565 179.432 176.870 -0.005 0.000 1.078 428 L CA 1.880 56.761 54.840 0.069 0.000 0.749 428 L CB -0.672 41.469 42.059 0.137 0.000 0.901 428 L HN 0.261 nan 8.230 nan 0.000 0.433 429 E N 0.816 121.028 120.200 0.021 0.000 2.038 429 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 429 E C 1.989 178.582 176.600 -0.012 0.000 1.000 429 E CA 1.853 58.257 56.400 0.006 0.000 0.803 429 E CB -0.040 29.671 29.700 0.018 0.000 0.750 429 E HN 0.632 nan 8.360 nan 0.000 0.448 430 E N -0.223 119.972 120.200 -0.008 0.000 2.338 430 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 430 E C 1.536 178.104 176.600 -0.054 0.000 1.007 430 E CA 1.527 57.922 56.400 -0.008 0.000 0.849 430 E CB -0.184 29.544 29.700 0.046 0.000 0.774 430 E HN 0.271 nan 8.360 nan 0.000 0.506 431 T N -3.129 111.346 114.554 -0.133 0.000 3.105 431 T HA 0.344 4.694 4.350 -0.000 0.000 0.253 431 T C 1.381 176.028 174.700 -0.089 0.000 1.047 431 T CA 0.127 62.133 62.100 -0.156 0.000 0.944 431 T CB 0.393 69.057 68.868 -0.340 0.000 1.016 431 T HN 0.323 nan 8.240 nan 0.000 0.544 432 G N 1.270 110.034 108.800 -0.059 0.000 2.321 432 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.287 432 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.287 432 G C 0.207 175.084 174.900 -0.038 0.000 1.018 432 G CA 0.100 45.177 45.100 -0.038 0.000 0.855 432 G HN 1.217 nan 8.290 nan 0.000 0.507 433 A N -0.877 121.916 122.820 -0.044 0.000 2.330 433 A HA 0.934 5.254 4.320 -0.000 0.000 0.329 433 A C 0.303 177.870 177.584 -0.028 0.000 1.135 433 A CA 0.235 52.252 52.037 -0.034 0.000 0.817 433 A CB 1.594 20.576 19.000 -0.029 0.000 1.269 433 A HN 0.865 nan 8.150 nan 0.000 0.469 434 S N -0.171 115.503 115.700 -0.044 0.000 2.578 434 S HA 0.703 5.173 4.470 -0.000 0.000 0.301 434 S C 0.212 174.748 174.600 -0.107 0.000 1.091 434 S CA -0.137 58.023 58.200 -0.067 0.000 1.032 434 S CB 1.685 64.840 63.200 -0.074 0.000 1.064 434 S HN 1.314 nan 8.310 nan 0.000 0.508 435 A N 1.597 124.327 122.820 -0.151 0.000 2.388 435 A HA 0.492 4.812 4.320 -0.000 0.000 0.257 435 A C 0.081 177.514 177.584 -0.252 0.000 1.095 435 A CA -0.437 51.464 52.037 -0.226 0.000 0.791 435 A CB -0.032 18.806 19.000 -0.270 0.000 1.029 435 A HN 0.658 nan 8.150 nan 0.000 0.489 436 V N 4.908 124.640 119.914 -0.302 0.000 2.557 436 V HA 0.079 4.199 4.120 -0.000 0.000 0.301 436 V C -1.663 174.168 176.094 -0.437 0.000 1.026 436 V CA -0.564 61.420 62.300 -0.527 0.000 1.137 436 V CB 0.060 31.396 31.823 -0.811 0.000 0.917 436 V HN 0.829 nan 8.190 nan 0.000 0.484 437 P HA 0.089 nan 4.420 nan 0.000 0.268 437 P C 0.934 177.906 177.300 -0.547 0.000 1.205 437 P CA 0.056 62.799 63.100 -0.594 0.000 0.771 437 P CB 0.506 31.689 31.700 -0.861 0.000 0.858 438 T N 1.290 115.709 114.554 -0.225 0.000 2.833 438 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 438 T C 1.469 176.219 174.700 0.083 0.000 1.054 438 T CA 1.240 63.353 62.100 0.021 0.000 1.135 438 T CB -0.489 68.398 68.868 0.031 0.000 0.869 438 T HN 0.632 nan 8.240 nan 0.000 0.466 439 W N 1.712 123.075 121.300 0.105 0.000 2.421 439 W HA 0.148 4.808 4.660 -0.000 0.000 0.270 439 W C 1.970 178.544 176.519 0.092 0.000 1.233 439 W CA 0.504 57.903 57.345 0.090 0.000 1.226 439 W CB -0.866 28.620 29.460 0.043 0.000 1.121 439 W HN 0.238 nan 8.180 nan 0.000 0.579 440 A N 0.722 123.230 122.820 -0.520 0.000 2.066 440 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 440 A C 0.408 177.953 177.584 -0.065 0.000 1.157 440 A CA 0.207 51.949 52.037 -0.492 0.000 0.670 440 A CB -1.036 17.196 19.000 -1.280 0.000 0.804 440 A HN 0.155 nan 8.150 nan 0.000 0.453 441 F N 1.334 121.310 119.950 0.043 0.000 2.438 441 F HA 0.349 4.876 4.527 -0.000 0.000 0.356 441 F C 0.531 176.418 175.800 0.146 0.000 1.099 441 F CA -0.054 58.039 58.000 0.155 0.000 1.185 441 F CB 0.907 39.949 39.000 0.070 0.000 1.115 441 F HN -0.109 nan 8.300 nan 0.000 0.526 442 K N 2.759 123.332 120.400 0.288 0.000 2.203 442 K HA 0.498 4.817 4.320 -0.000 0.000 0.251 442 K C -0.894 175.800 176.600 0.155 0.000 0.944 442 K CA -0.887 55.523 56.287 0.205 0.000 0.829 442 K CB 2.215 34.817 32.500 0.169 0.000 1.125 442 K HN 0.258 nan 8.250 nan 0.000 0.430 443 V N 2.948 122.943 119.914 0.134 0.000 2.389 443 V HA 0.186 4.306 4.120 -0.000 0.000 0.264 443 V C 0.825 176.974 176.094 0.091 0.000 1.049 443 V CA -0.513 61.850 62.300 0.105 0.000 0.932 443 V CB 0.393 32.282 31.823 0.111 0.000 1.011 443 V HN 0.543 nan 8.190 nan 0.000 0.475 444 R N 7.694 128.231 120.500 0.062 0.000 2.347 444 R HA 0.287 4.627 4.340 -0.000 0.000 0.304 444 R C -2.260 174.149 176.300 0.182 0.000 1.072 444 R CA -1.296 54.854 56.100 0.083 0.000 0.980 444 R CB 0.806 31.096 30.300 -0.016 0.000 0.986 444 R HN 0.471 nan 8.270 nan 0.000 0.448 445 P HA 0.166 nan 4.420 nan 0.000 0.271 445 P C -2.574 174.804 177.300 0.131 0.000 1.218 445 P CA -1.354 61.816 63.100 0.118 0.000 0.780 445 P CB 0.143 31.886 31.700 0.072 0.000 0.901 446 P HA -0.005 nan 4.420 nan 0.000 0.267 446 P C 0.031 177.259 177.300 -0.121 0.000 1.200 446 P CA 0.383 63.322 63.100 -0.267 0.000 0.772 446 P CB -0.027 31.465 31.700 -0.346 0.000 0.855 447 H N -1.508 117.565 119.070 0.004 0.000 2.660 447 H HA 0.379 4.935 4.556 -0.000 0.000 0.374 447 H C 0.195 175.547 175.328 0.039 0.000 1.291 447 H CA -0.337 55.761 56.048 0.084 0.000 1.437 447 H CB 0.126 30.024 29.762 0.227 0.000 1.509 447 H HN 0.118 nan 8.280 nan 0.000 0.614 448 S N 0.198 116.008 115.700 0.183 0.000 2.664 448 S HA 0.198 4.668 4.470 -0.000 0.000 0.245 448 S C -0.711 173.900 174.600 0.018 0.000 1.019 448 S CA -0.562 57.653 58.200 0.025 0.000 0.996 448 S CB -0.450 62.704 63.200 -0.077 0.000 0.878 448 S HN 0.403 nan 8.310 nan 0.000 0.493 449 F N 2.165 122.254 119.950 0.233 0.000 2.529 449 F HA 0.265 4.792 4.527 -0.000 0.000 0.365 449 F C 0.406 176.262 175.800 0.093 0.000 1.102 449 F CA -0.059 57.980 58.000 0.066 0.000 1.271 449 F CB 0.336 39.260 39.000 -0.127 0.000 1.120 449 F HN 0.014 nan 8.300 nan 0.000 0.579 450 L N 3.501 124.834 121.223 0.182 0.000 2.334 450 L HA 0.474 4.814 4.340 -0.000 0.000 0.273 450 L C -0.451 176.482 176.870 0.105 0.000 1.013 450 L CA -1.400 53.509 54.840 0.116 0.000 0.816 450 L CB 1.613 43.706 42.059 0.057 0.000 1.278 450 L HN 0.212 nan 8.230 nan 0.000 0.431 451 V N 3.326 123.286 119.914 0.076 0.000 2.720 451 V HA -0.096 4.024 4.120 -0.000 0.000 0.307 451 V C 0.705 176.831 176.094 0.052 0.000 1.071 451 V CA 0.793 63.122 62.300 0.048 0.000 1.199 451 V CB 0.169 32.009 31.823 0.029 0.000 0.900 451 V HN 1.046 nan 8.190 nan 0.000 0.494 452 N N 0.862 119.596 118.700 0.056 0.000 2.962 452 N HA -0.182 4.558 4.740 -0.000 0.000 0.206 452 N C 0.139 175.712 175.510 0.106 0.000 0.907 452 N CA 1.139 54.236 53.050 0.078 0.000 1.029 452 N CB -1.018 37.506 38.487 0.061 0.000 1.009 452 N HN 0.669 nan 8.380 nan 0.000 0.587 453 M N 1.410 121.075 119.600 0.108 0.000 2.250 453 M HA 0.029 4.509 4.480 -0.000 0.000 0.337 453 M C 0.630 177.035 176.300 0.175 0.000 1.161 453 M CA 1.164 56.544 55.300 0.133 0.000 1.088 453 M CB 0.431 33.120 32.600 0.147 0.000 1.639 453 M HN -0.067 nan 8.290 nan 0.000 0.447 454 K N 3.137 123.657 120.400 0.200 0.000 2.208 454 K HA 0.779 5.099 4.320 -0.000 0.000 0.247 454 K C -1.045 175.687 176.600 0.220 0.000 0.953 454 K CA -0.832 55.626 56.287 0.285 0.000 0.837 454 K CB 1.618 34.408 32.500 0.483 0.000 1.131 454 K HN 0.375 nan 8.250 nan 0.000 0.431 455 L N -1.735 119.677 121.223 0.315 0.000 2.910 455 L HA 0.520 4.860 4.340 -0.000 0.000 0.271 455 L C -1.189 175.927 176.870 0.410 0.000 1.056 455 L CA -1.013 53.992 54.840 0.274 0.000 1.006 455 L CB 0.007 42.302 42.059 0.393 0.000 1.589 455 L HN 0.594 nan 8.230 nan 0.000 0.365 456 E N -0.041 120.355 120.200 0.326 0.000 2.227 456 E HA 0.879 5.229 4.350 -0.000 0.000 0.268 456 E C -1.056 175.667 176.600 0.204 0.000 0.907 456 E CA -0.878 55.715 56.400 0.322 0.000 0.786 456 E CB 2.415 32.329 29.700 0.357 0.000 1.191 456 E HN 0.922 nan 8.360 nan 0.000 0.411 457 A N 1.722 124.679 122.820 0.227 0.000 2.488 457 A HA 0.425 4.745 4.320 -0.000 0.000 0.298 457 A C -0.768 176.945 177.584 0.215 0.000 1.044 457 A CA -0.714 51.444 52.037 0.202 0.000 0.693 457 A CB 1.157 20.287 19.000 0.218 0.000 1.272 457 A HN 0.373 nan 8.150 nan 0.000 0.402 458 V N 2.589 122.555 119.914 0.087 0.000 2.673 458 V HA 0.038 4.158 4.120 -0.000 0.000 0.303 458 V C 0.552 176.656 176.094 0.017 0.000 1.046 458 V CA 0.218 62.507 62.300 -0.018 0.000 1.126 458 V CB 0.799 32.591 31.823 -0.051 0.000 0.934 458 V HN 0.887 nan 8.190 nan 0.000 0.487 459 D N 4.014 124.291 120.400 -0.206 0.000 2.351 459 D HA 0.146 4.786 4.640 -0.000 0.000 0.251 459 D C 1.070 177.199 176.300 -0.285 0.000 1.137 459 D CA -0.179 53.608 54.000 -0.355 0.000 0.879 459 D CB 0.928 41.315 40.800 -0.690 0.000 1.181 459 D HN 0.432 nan 8.370 nan 0.000 0.448 460 R N 2.573 122.878 120.500 -0.325 0.000 2.193 460 R HA 0.044 4.384 4.340 -0.000 0.000 0.213 460 R C 1.888 178.054 176.300 -0.223 0.000 1.055 460 R CA 0.604 56.517 56.100 -0.311 0.000 0.995 460 R CB 0.433 30.453 30.300 -0.468 0.000 0.893 460 R HN 0.364 nan 8.270 nan 0.000 0.459 461 R N -0.114 120.237 120.500 -0.250 0.000 2.127 461 R HA 0.028 4.368 4.340 -0.000 0.000 0.217 461 R C 0.440 176.631 176.300 -0.181 0.000 1.074 461 R CA 0.696 56.678 56.100 -0.197 0.000 0.991 461 R CB 0.094 30.259 30.300 -0.224 0.000 0.895 461 R HN -0.033 nan 8.270 nan 0.000 0.450 462 N N 0.039 118.595 118.700 -0.239 0.000 2.664 462 N HA 0.174 4.914 4.740 -0.000 0.000 0.257 462 N C -2.444 172.944 175.510 -0.204 0.000 1.108 462 N CA -2.287 50.654 53.050 -0.181 0.000 0.822 462 N CB 1.614 39.988 38.487 -0.189 0.000 1.199 462 N HN -0.239 nan 8.380 nan 0.000 0.529 463 P HA -0.037 nan 4.420 nan 0.000 0.223 463 P C 0.900 177.924 177.300 -0.460 0.000 1.144 463 P CA 0.770 63.767 63.100 -0.173 0.000 0.783 463 P CB 0.305 32.038 31.700 0.054 0.000 0.771 464 A N -0.993 121.553 122.820 -0.456 0.000 2.019 464 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 464 A C 1.079 178.410 177.584 -0.421 0.000 1.164 464 A CA 0.952 52.577 52.037 -0.686 0.000 0.644 464 A CB -1.034 17.814 19.000 -0.254 0.000 0.805 464 A HN 0.164 nan 8.150 nan 0.000 0.449 465 L N 0.058 121.100 121.223 -0.301 0.000 2.325 465 L HA 0.518 4.858 4.340 -0.000 0.000 0.279 465 L C -0.614 176.119 176.870 -0.227 0.000 1.054 465 L CA -0.404 54.302 54.840 -0.224 0.000 0.804 465 L CB 1.478 43.364 42.059 -0.287 0.000 1.200 465 L HN 0.137 nan 8.230 nan 0.000 0.436 466 I N 2.656 123.142 120.570 -0.141 0.000 2.474 466 I HA 0.485 4.655 4.170 -0.000 0.000 0.294 466 I C -0.247 175.787 176.117 -0.138 0.000 1.005 466 I CA -0.545 60.675 61.300 -0.133 0.000 1.113 466 I CB 1.908 39.843 38.000 -0.108 0.000 1.289 466 I HN 0.578 nan 8.210 nan 0.000 0.436 467 R N 3.772 124.195 120.500 -0.128 0.000 2.854 467 R HA 0.623 4.963 4.340 -0.000 0.000 0.271 467 R C -1.177 175.154 176.300 0.052 0.000 0.994 467 R CA -1.081 54.918 56.100 -0.168 0.000 0.945 467 R CB 2.459 32.453 30.300 -0.511 0.000 1.194 467 R HN 0.263 nan 8.270 nan 0.000 0.476 468 V N 1.892 121.762 119.914 -0.074 0.000 2.599 468 V HA 0.272 4.392 4.120 -0.000 0.000 0.300 468 V C 0.272 176.510 176.094 0.240 0.000 1.034 468 V CA 0.437 62.746 62.300 0.014 0.000 1.115 468 V CB 0.848 32.423 31.823 -0.414 0.000 0.934 468 V HN 0.907 nan 8.190 nan 0.000 0.485 469 A N 4.435 127.465 122.820 0.349 0.000 2.515 469 A HA 0.875 5.194 4.320 -0.000 0.000 0.296 469 A C -0.488 177.237 177.584 0.235 0.000 1.094 469 A CA -0.557 51.614 52.037 0.223 0.000 0.718 469 A CB 2.109 21.165 19.000 0.092 0.000 1.307 469 A HN 0.658 nan 8.150 nan 0.000 0.408 470 S N -0.421 115.348 115.700 0.115 0.000 2.542 470 S HA 0.530 5.000 4.470 -0.000 0.000 0.293 470 S C -0.648 173.952 174.600 0.001 0.000 1.089 470 S CA -0.465 57.820 58.200 0.141 0.000 0.961 470 S CB 1.734 65.081 63.200 0.245 0.000 1.062 470 S HN 0.698 nan 8.310 nan 0.000 0.483 471 V N 3.323 123.240 119.914 0.005 0.000 2.415 471 V HA 0.131 4.250 4.120 -0.000 0.000 0.267 471 V C 1.246 177.298 176.094 -0.070 0.000 1.042 471 V CA 0.227 62.477 62.300 -0.084 0.000 1.000 471 V CB 0.676 32.485 31.823 -0.023 0.000 1.015 471 V HN 0.956 nan 8.190 nan 0.000 0.478 472 E N 3.607 123.710 120.200 -0.160 0.000 2.140 472 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 472 E C 0.441 176.950 176.600 -0.152 0.000 0.973 472 E CA 0.811 57.127 56.400 -0.140 0.000 0.829 472 E CB 0.363 29.956 29.700 -0.178 0.000 0.781 472 E HN 0.795 nan 8.360 nan 0.000 0.466 473 D N -1.394 118.866 120.400 -0.234 0.000 2.639 473 D HA 0.334 4.974 4.640 -0.000 0.000 0.271 473 D C -1.645 174.644 176.300 -0.018 0.000 1.254 473 D CA -0.304 53.629 54.000 -0.111 0.000 0.810 473 D CB 2.010 42.748 40.800 -0.103 0.000 1.351 473 D HN -0.052 nan 8.370 nan 0.000 0.427 474 V N -1.618 118.442 119.914 0.244 0.000 2.971 474 V HA 0.819 4.939 4.120 -0.000 0.000 0.309 474 V C -0.456 175.863 176.094 0.376 0.000 1.130 474 V CA -0.639 61.875 62.300 0.357 0.000 0.964 474 V CB 1.874 33.869 31.823 0.285 0.000 1.029 474 V HN 0.570 nan 8.190 nan 0.000 0.427 475 E N 1.122 121.536 120.200 0.358 0.000 2.412 475 E HA 0.394 4.744 4.350 -0.000 0.000 0.255 475 E C -0.213 176.372 176.600 -0.026 0.000 0.933 475 E CA -0.735 55.721 56.400 0.093 0.000 0.823 475 E CB 1.595 31.273 29.700 -0.036 0.000 1.352 475 E HN 0.810 nan 8.360 nan 0.000 0.406 476 D N 0.078 120.369 120.400 -0.183 0.000 2.149 476 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 476 D C 0.861 176.794 176.300 -0.611 0.000 0.990 476 D CA 1.550 55.261 54.000 -0.481 0.000 0.839 476 D CB 0.122 40.596 40.800 -0.543 0.000 0.948 476 D HN 0.338 nan 8.370 nan 0.000 0.460 477 H N -1.516 117.614 119.070 0.101 0.000 3.398 477 H HA 0.354 4.910 4.556 -0.000 0.000 0.260 477 H C 0.182 175.662 175.328 0.252 0.000 1.189 477 H CA -0.114 56.056 56.048 0.203 0.000 1.145 477 H CB 1.368 31.131 29.762 0.001 0.000 1.599 477 H HN -0.010 nan 8.280 nan 0.000 0.615 478 R N 0.424 121.137 120.500 0.355 0.000 2.867 478 R HA 0.644 4.984 4.340 -0.000 0.000 0.268 478 R C -0.887 175.617 176.300 0.340 0.000 1.014 478 R CA -0.775 55.494 56.100 0.283 0.000 0.946 478 R CB 2.645 33.110 30.300 0.276 0.000 1.208 478 R HN -0.102 nan 8.270 nan 0.000 0.477 479 I N 1.293 121.970 120.570 0.179 0.000 2.607 479 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 479 I C -0.788 175.121 176.117 -0.347 0.000 1.129 479 I CA -0.679 60.542 61.300 -0.132 0.000 1.042 479 I CB 2.172 39.851 38.000 -0.535 0.000 1.242 479 I HN 0.501 nan 8.210 nan 0.000 0.421 480 K N 6.440 126.357 120.400 -0.805 0.000 2.262 480 K HA 0.482 4.802 4.320 -0.000 0.000 0.282 480 K C -0.743 175.364 176.600 -0.821 0.000 1.066 480 K CA -0.550 54.996 56.287 -1.236 0.000 0.901 480 K CB 0.887 32.296 32.500 -1.818 0.000 1.089 480 K HN 0.381 nan 8.250 nan 0.000 0.476 481 I N 4.462 124.430 120.570 -1.004 0.000 2.365 481 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 481 I C 0.200 175.858 176.117 -0.764 0.000 1.004 481 I CA -0.324 60.397 61.300 -0.965 0.000 1.311 481 I CB 1.088 38.197 38.000 -1.484 0.000 1.401 481 I HN 0.693 nan 8.210 nan 0.000 0.491 482 H N 6.693 125.424 119.070 -0.566 0.000 2.489 482 H HA 0.351 4.907 4.556 -0.000 0.000 0.343 482 H C -1.452 173.697 175.328 -0.298 0.000 1.086 482 H CA -0.659 55.160 56.048 -0.381 0.000 1.198 482 H CB 1.430 31.078 29.762 -0.190 0.000 1.490 482 H HN 0.226 nan 8.280 nan 0.000 0.504 483 F N 3.392 123.028 119.950 -0.523 0.000 2.413 483 F HA 0.076 4.603 4.527 -0.000 0.000 0.359 483 F C 0.475 175.969 175.800 -0.510 0.000 1.122 483 F CA -0.524 57.250 58.000 -0.377 0.000 1.160 483 F CB 0.164 38.971 39.000 -0.322 0.000 1.146 483 F HN 0.504 nan 8.300 nan 0.000 0.514 484 D N 2.155 122.526 120.400 -0.048 0.000 2.586 484 D HA 0.307 4.947 4.640 -0.000 0.000 0.234 484 D C 1.272 177.648 176.300 0.127 0.000 1.132 484 D CA 1.693 55.749 54.000 0.092 0.000 0.860 484 D CB 0.589 41.534 40.800 0.243 0.000 1.159 484 D HN 0.819 nan 8.370 nan 0.000 0.490 485 G N 0.935 109.806 108.800 0.118 0.000 2.241 485 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 485 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 485 G C -0.015 174.802 174.900 -0.138 0.000 0.998 485 G CA -0.169 44.911 45.100 -0.034 0.000 0.621 485 G HN 0.438 nan 8.290 nan 0.000 0.519 486 W N 1.079 122.379 121.300 -0.000 0.000 2.415 486 W HA 0.731 5.391 4.660 -0.000 0.000 0.355 486 W C 1.027 177.660 176.519 0.190 0.000 1.161 486 W CA -0.099 57.310 57.345 0.106 0.000 1.315 486 W CB 0.871 30.398 29.460 0.113 0.000 1.261 486 W HN 0.233 nan 8.180 nan 0.000 0.636 487 S N 1.009 117.026 115.700 0.528 0.000 2.558 487 S HA -0.094 4.376 4.470 -0.000 0.000 0.288 487 S C 1.217 175.989 174.600 0.288 0.000 1.318 487 S CA -0.176 58.209 58.200 0.309 0.000 1.056 487 S CB 0.195 63.475 63.200 0.134 0.000 0.853 487 S HN 0.515 nan 8.310 nan 0.000 0.505 488 H N 3.724 122.945 119.070 0.251 0.000 2.518 488 H HA -0.065 4.491 4.556 -0.000 0.000 0.289 488 H C 2.157 177.543 175.328 0.095 0.000 1.051 488 H CA 1.109 57.266 56.048 0.182 0.000 1.280 488 H CB -0.577 29.197 29.762 0.020 0.000 1.380 488 H HN 0.839 nan 8.280 nan 0.000 0.566 489 G N 0.224 109.072 108.800 0.080 0.000 2.485 489 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.221 489 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.221 489 G C 0.969 175.822 174.900 -0.078 0.000 1.115 489 G CA 0.575 45.628 45.100 -0.078 0.000 0.751 489 G HN 0.397 nan 8.290 nan 0.000 0.567 490 Y N 1.078 121.481 120.300 0.172 0.000 2.511 490 Y HA 0.184 4.734 4.550 -0.000 0.000 0.279 490 Y C 0.632 176.651 175.900 0.199 0.000 1.157 490 Y CA -0.992 57.210 58.100 0.170 0.000 1.300 490 Y CB -0.120 38.453 38.460 0.188 0.000 1.052 490 Y HN 0.049 nan 8.280 nan 0.000 0.529 491 D N 1.093 121.642 120.400 0.248 0.000 2.472 491 D HA 0.179 4.819 4.640 -0.000 0.000 0.237 491 D C -0.357 175.996 176.300 0.088 0.000 1.141 491 D CA 0.721 54.758 54.000 0.061 0.000 0.875 491 D CB 0.255 41.057 40.800 0.004 0.000 1.192 491 D HN 0.164 nan 8.370 nan 0.000 0.450 492 F N -1.440 118.361 119.950 -0.248 0.000 2.641 492 F HA 0.578 5.105 4.527 -0.000 0.000 0.308 492 F C -1.413 174.213 175.800 -0.291 0.000 1.105 492 F CA -1.572 56.313 58.000 -0.192 0.000 0.964 492 F CB 0.682 39.616 39.000 -0.110 0.000 1.294 492 F HN 0.163 nan 8.300 nan 0.000 0.442 493 W N 3.870 125.163 121.300 -0.013 0.000 2.316 493 W HA 0.702 5.362 4.660 -0.000 0.000 0.321 493 W C -0.522 175.988 176.519 -0.016 0.000 1.203 493 W CA -0.484 56.809 57.345 -0.087 0.000 1.214 493 W CB 1.455 30.902 29.460 -0.021 0.000 1.169 493 W HN 0.617 nan 8.180 nan 0.000 0.561 494 I N 2.631 123.293 120.570 0.154 0.000 2.722 494 I HA 0.150 4.320 4.170 -0.000 0.000 0.295 494 I C -0.517 175.649 176.117 0.083 0.000 1.161 494 I CA -0.836 60.514 61.300 0.084 0.000 1.032 494 I CB 1.467 39.444 38.000 -0.038 0.000 1.244 494 I HN 0.245 nan 8.210 nan 0.000 0.421 495 D N 4.954 125.426 120.400 0.121 0.000 2.399 495 D HA 0.104 4.744 4.640 -0.000 0.000 0.241 495 D C 0.720 177.038 176.300 0.030 0.000 1.133 495 D CA 0.337 54.415 54.000 0.130 0.000 0.890 495 D CB 1.828 42.735 40.800 0.178 0.000 1.201 495 D HN 0.685 nan 8.370 nan 0.000 0.432 496 A N 2.473 125.288 122.820 -0.009 0.000 2.067 496 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 496 A C 1.355 178.908 177.584 -0.051 0.000 1.158 496 A CA 1.228 53.164 52.037 -0.168 0.000 0.661 496 A CB -0.064 18.852 19.000 -0.140 0.000 0.801 496 A HN 0.598 nan 8.150 nan 0.000 0.452 497 D N -1.765 118.661 120.400 0.043 0.000 2.328 497 D HA -0.050 4.590 4.640 -0.000 0.000 0.221 497 D C 0.530 176.848 176.300 0.029 0.000 1.072 497 D CA -0.334 53.696 54.000 0.051 0.000 0.850 497 D CB -0.859 39.976 40.800 0.058 0.000 0.922 497 D HN 0.455 nan 8.370 nan 0.000 0.516 498 H N 2.291 121.337 119.070 -0.041 0.000 3.070 498 H HA 0.021 4.577 4.556 -0.000 0.000 0.313 498 H C -1.368 173.905 175.328 -0.091 0.000 0.997 498 H CA -0.752 55.266 56.048 -0.050 0.000 1.438 498 H CB 1.501 31.235 29.762 -0.045 0.000 1.455 498 H HN -0.031 nan 8.280 nan 0.000 0.575 499 P HA -0.081 nan 4.420 nan 0.000 0.231 499 P C 0.112 177.350 177.300 -0.103 0.000 1.158 499 P CA 0.786 63.820 63.100 -0.109 0.000 0.763 499 P CB 0.433 32.066 31.700 -0.113 0.000 0.805 500 D N 0.220 120.701 120.400 0.135 0.000 2.427 500 D HA 0.179 4.819 4.640 -0.000 0.000 0.224 500 D C 0.831 176.951 176.300 -0.300 0.000 1.157 500 D CA -0.008 53.964 54.000 -0.047 0.000 0.828 500 D CB 0.028 40.911 40.800 0.139 0.000 0.974 500 D HN 0.378 nan 8.370 nan 0.000 0.498 501 I N -2.712 117.549 120.570 -0.515 0.000 2.646 501 I HA 0.550 4.720 4.170 -0.000 0.000 0.299 501 I C -0.731 174.929 176.117 -0.762 0.000 1.036 501 I CA -0.677 60.362 61.300 -0.434 0.000 1.074 501 I CB 2.504 40.408 38.000 -0.160 0.000 1.258 501 I HN -0.232 nan 8.210 nan 0.000 0.430 502 H N 2.058 121.044 119.070 -0.140 0.000 3.046 502 H HA 0.444 5.000 4.556 -0.000 0.000 0.361 502 H C -2.830 172.156 175.328 -0.570 0.000 1.235 502 H CA -1.620 54.100 56.048 -0.547 0.000 1.146 502 H CB 2.294 31.474 29.762 -0.971 0.000 1.859 502 H HN 0.395 nan 8.280 nan 0.000 0.548 503 P HA 0.108 nan 4.420 nan 0.000 0.272 503 P C -0.308 176.880 177.300 -0.185 0.000 1.223 503 P CA -0.318 62.374 63.100 -0.679 0.000 0.784 503 P CB 0.383 31.670 31.700 -0.688 0.000 0.923 504 A N 2.233 124.905 122.820 -0.247 0.000 2.587 504 A HA 0.353 4.673 4.320 -0.000 0.000 0.235 504 A C 1.557 179.004 177.584 -0.229 0.000 1.044 504 A CA 1.087 52.830 52.037 -0.491 0.000 0.754 504 A CB -1.583 16.583 19.000 -1.390 0.000 0.968 504 A HN 0.897 nan 8.150 nan 0.000 0.509 505 G N 0.916 109.743 108.800 0.045 0.000 2.213 505 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.236 505 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.236 505 G C 0.848 175.849 174.900 0.168 0.000 0.991 505 G CA 0.943 46.125 45.100 0.137 0.000 0.629 505 G HN 1.282 nan 8.290 nan 0.000 0.517 506 W N 0.843 122.136 121.300 -0.012 0.000 2.355 506 W HA -0.040 4.620 4.660 -0.000 0.000 0.309 506 W C 2.619 179.108 176.519 -0.050 0.000 1.206 506 W CA 2.727 60.026 57.345 -0.077 0.000 1.284 506 W CB -0.626 28.750 29.460 -0.139 0.000 1.145 506 W HN 0.346 nan 8.180 nan 0.000 0.502 507 C N -0.556 118.896 119.300 0.254 0.000 2.413 507 C HA -0.235 4.225 4.460 -0.000 0.000 0.277 507 C C 3.129 178.122 174.990 0.005 0.000 1.228 507 C CA 1.880 60.959 59.018 0.103 0.000 1.731 507 C CB -1.588 26.292 27.740 0.233 0.000 2.042 507 C HN 0.527 nan 8.230 nan 0.000 0.468 508 S N 0.047 115.802 115.700 0.091 0.000 2.370 508 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 508 S C 1.846 176.432 174.600 -0.023 0.000 1.033 508 S CA 1.675 59.913 58.200 0.063 0.000 1.011 508 S CB -0.282 63.005 63.200 0.145 0.000 0.852 508 S HN 0.658 nan 8.310 nan 0.000 0.457 509 K N -0.000 120.357 120.400 -0.071 0.000 2.217 509 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 509 K C 2.009 178.472 176.600 -0.229 0.000 1.051 509 K CA 1.528 57.737 56.287 -0.130 0.000 0.952 509 K CB -0.109 32.317 32.500 -0.125 0.000 0.736 509 K HN 0.685 nan 8.250 nan 0.000 0.453 510 T N -3.888 110.451 114.554 -0.358 0.000 3.040 510 T HA 0.189 4.539 4.350 -0.000 0.000 0.250 510 T C 1.091 175.655 174.700 -0.227 0.000 1.058 510 T CA 0.262 62.104 62.100 -0.430 0.000 0.988 510 T CB 0.750 69.083 68.868 -0.892 0.000 0.993 510 T HN 0.211 nan 8.240 nan 0.000 0.519 511 G N 1.475 110.186 108.800 -0.148 0.000 2.204 511 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 511 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 511 G C -0.295 174.578 174.900 -0.046 0.000 1.062 511 G CA -0.044 45.011 45.100 -0.074 0.000 0.798 511 G HN 0.845 nan 8.290 nan 0.000 0.496 512 H N 0.381 119.375 119.070 -0.127 0.000 2.495 512 H HA 0.525 5.081 4.556 -0.000 0.000 0.348 512 H C -2.413 172.881 175.328 -0.056 0.000 1.113 512 H CA -1.666 54.328 56.048 -0.089 0.000 1.195 512 H CB 2.196 31.901 29.762 -0.093 0.000 1.521 512 H HN 0.092 nan 8.280 nan 0.000 0.509 513 P HA -0.006 nan 4.420 nan 0.000 0.266 513 P C -0.791 176.583 177.300 0.123 0.000 1.195 513 P CA -0.227 62.870 63.100 -0.005 0.000 0.768 513 P CB 0.600 32.230 31.700 -0.116 0.000 0.838 514 L N 3.187 124.419 121.223 0.016 0.000 2.325 514 L HA 0.303 4.643 4.340 -0.000 0.000 0.281 514 L C -0.506 176.234 176.870 -0.216 0.000 1.004 514 L CA -0.424 54.385 54.840 -0.053 0.000 0.823 514 L CB 1.256 43.291 42.059 -0.039 0.000 1.236 514 L HN 0.191 nan 8.230 nan 0.000 0.415 515 Q N 6.741 126.398 119.800 -0.237 0.000 2.293 515 Q HA 0.347 4.687 4.340 -0.000 0.000 0.263 515 Q C -2.298 173.396 176.000 -0.510 0.000 1.002 515 Q CA -1.771 53.850 55.803 -0.305 0.000 0.910 515 Q CB 0.669 29.265 28.738 -0.236 0.000 1.185 515 Q HN 0.469 nan 8.270 nan 0.000 0.401 516 P HA 0.248 nan 4.420 nan 0.000 0.274 516 P C -2.461 174.445 177.300 -0.657 0.000 1.246 516 P CA -1.599 60.792 63.100 -1.182 0.000 0.795 516 P CB -0.310 30.569 31.700 -1.369 0.000 1.006 517 P HA -0.013 nan 4.420 nan 0.000 0.266 517 P C -1.057 176.103 177.300 -0.233 0.000 1.193 517 P CA 0.025 62.962 63.100 -0.272 0.000 0.770 517 P CB 0.204 31.788 31.700 -0.193 0.000 0.836 518 L N 0.000 121.048 121.223 -0.292 0.000 2.949 518 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 518 L CA 0.000 54.535 54.840 -0.508 0.000 0.813 518 L CB 0.000 41.294 42.059 -1.275 0.000 0.961 518 L HN 0.000 nan 8.230 nan 0.000 0.502