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 1x7j_1_B DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMXX DATA SEQUENCE XXXXXXXXDS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNA 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.798 176.870 -0.120 0.000 1.165 263 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 263 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 264 S N 3.500 119.107 115.700 -0.155 0.000 2.608 264 S HA 0.542 5.009 4.470 -0.004 0.000 0.261 264 S C -1.936 172.470 174.600 -0.323 0.000 1.314 264 S CA -0.601 57.462 58.200 -0.229 0.000 0.992 264 S CB 0.657 63.701 63.200 -0.260 0.000 0.935 264 S HN 0.534 nan 8.310 nan 0.000 0.564 265 P HA -0.102 nan 4.420 nan 0.000 0.215 265 P C 1.518 178.413 177.300 -0.674 0.000 1.157 265 P CA 1.361 64.153 63.100 -0.513 0.000 0.868 265 P CB 0.005 31.343 31.700 -0.603 0.000 0.788 266 E N -0.155 119.349 120.200 -1.160 0.000 2.058 266 E HA -0.264 4.083 4.350 -0.004 0.000 0.194 266 E C 2.047 178.439 176.600 -0.348 0.000 0.997 266 E CA 1.264 57.108 56.400 -0.927 0.000 0.801 266 E CB -0.292 28.909 29.700 -0.832 0.000 0.746 266 E HN 0.272 nan 8.360 nan 0.000 0.450 267 Q N -0.121 119.504 119.800 -0.291 0.000 2.124 267 Q HA -0.176 4.162 4.340 -0.004 0.000 0.202 267 Q C 2.300 178.221 176.000 -0.131 0.000 0.977 267 Q CA 1.071 56.778 55.803 -0.161 0.000 0.850 267 Q CB -0.105 28.550 28.738 -0.138 0.000 0.901 267 Q HN 0.279 nan 8.270 nan 0.000 0.429 268 L N 0.108 121.234 121.223 -0.161 0.000 2.056 268 L HA -0.132 4.206 4.340 -0.004 0.000 0.207 268 L C 2.083 178.899 176.870 -0.090 0.000 1.078 268 L CA 1.373 56.140 54.840 -0.122 0.000 0.749 268 L CB -0.488 41.490 42.059 -0.135 0.000 0.901 268 L HN -0.021 nan 8.230 nan 0.000 0.433 269 V N -0.666 119.197 119.914 -0.085 0.000 2.261 269 V HA -0.285 3.832 4.120 -0.004 0.000 0.246 269 V C 2.523 178.614 176.094 -0.005 0.000 1.047 269 V CA 1.639 63.927 62.300 -0.021 0.000 1.015 269 V CB -0.602 31.264 31.823 0.072 0.000 0.642 269 V HN 0.337 nan 8.190 nan 0.000 0.446 270 L N -0.080 121.141 121.223 -0.003 0.000 2.079 270 L HA -0.154 4.183 4.340 -0.004 0.000 0.210 270 L C 2.568 179.443 176.870 0.009 0.000 1.081 270 L CA 2.171 57.023 54.840 0.019 0.000 0.752 270 L CB -1.489 40.578 42.059 0.013 0.000 0.896 270 L HN 0.342 nan 8.230 nan 0.000 0.433 271 T N -0.617 113.926 114.554 -0.019 0.000 2.746 271 T HA -0.133 4.215 4.350 -0.004 0.000 0.267 271 T C 1.987 176.682 174.700 -0.008 0.000 1.039 271 T CA 1.103 63.191 62.100 -0.021 0.000 1.142 271 T CB -0.211 68.628 68.868 -0.048 0.000 0.866 271 T HN 0.206 nan 8.240 nan 0.000 0.444 272 L N 0.353 121.568 121.223 -0.015 0.000 2.141 272 L HA 0.050 4.388 4.340 -0.004 0.000 0.209 272 L C 2.426 179.330 176.870 0.058 0.000 1.094 272 L CA 0.740 55.589 54.840 0.015 0.000 0.763 272 L CB -0.487 41.562 42.059 -0.017 0.000 0.908 272 L HN 0.248 nan 8.230 nan 0.000 0.437 273 L N 0.177 121.425 121.223 0.041 0.000 2.017 273 L HA -0.251 4.086 4.340 -0.004 0.000 0.208 273 L C 2.684 179.618 176.870 0.107 0.000 1.073 273 L CA 1.670 56.562 54.840 0.086 0.000 0.745 273 L CB -0.188 41.932 42.059 0.103 0.000 0.894 273 L HN 0.335 nan 8.230 nan 0.000 0.432 274 E N -0.023 120.223 120.200 0.077 0.000 2.110 274 E HA -0.262 4.085 4.350 -0.004 0.000 0.193 274 E C 1.900 178.552 176.600 0.085 0.000 0.988 274 E CA 1.173 57.614 56.400 0.069 0.000 0.804 274 E CB -0.134 29.593 29.700 0.044 0.000 0.745 274 E HN 0.586 nan 8.360 nan 0.000 0.458 275 A N 1.098 123.979 122.820 0.101 0.000 2.172 275 A HA -0.071 4.247 4.320 -0.004 0.000 0.216 275 A C 0.840 178.582 177.584 0.263 0.000 1.154 275 A CA 0.300 52.432 52.037 0.158 0.000 0.701 275 A CB -0.201 18.872 19.000 0.123 0.000 0.789 275 A HN 0.176 nan 8.150 nan 0.000 0.465 276 E N 1.478 121.797 120.200 0.198 0.000 2.558 276 E HA 0.064 4.412 4.350 -0.004 0.000 0.255 276 E C -2.141 174.520 176.600 0.101 0.000 0.968 276 E CA -1.372 55.117 56.400 0.148 0.000 0.939 276 E CB 0.339 30.133 29.700 0.156 0.000 0.921 276 E HN 0.380 nan 8.360 nan 0.000 0.477 277 P HA 0.185 nan 4.420 nan 0.000 0.272 277 P C -2.413 174.866 177.300 -0.036 0.000 1.223 277 P CA -1.163 61.936 63.100 -0.000 0.000 0.784 277 P CB 0.019 31.718 31.700 -0.001 0.000 0.923 278 P HA 0.164 nan 4.420 nan 0.000 0.275 278 P C -0.243 177.040 177.300 -0.029 0.000 1.228 278 P CA -0.144 62.889 63.100 -0.111 0.000 0.786 278 P CB 0.468 32.078 31.700 -0.151 0.000 0.927 279 H N 0.112 119.136 119.070 -0.077 0.000 3.004 279 H HA 0.107 4.660 4.556 -0.005 0.000 0.316 279 H C 0.194 175.510 175.328 -0.021 0.000 1.014 279 H CA -0.791 55.233 56.048 -0.040 0.000 1.454 279 H CB 0.543 30.293 29.762 -0.021 0.000 1.472 279 H HN 0.145 nan 8.280 nan 0.000 0.571 280 V N 6.334 126.317 119.914 0.114 0.000 2.555 280 V HA -0.010 4.108 4.120 -0.004 0.000 0.286 280 V C 0.504 176.657 176.094 0.097 0.000 1.044 280 V CA -0.117 62.260 62.300 0.128 0.000 1.026 280 V CB 0.694 32.614 31.823 0.161 0.000 0.981 280 V HN 0.522 nan 8.190 nan 0.000 0.480 281 L N 6.369 127.648 121.223 0.094 0.000 2.262 281 L HA 0.531 4.869 4.340 -0.004 0.000 0.288 281 L C -0.428 176.482 176.870 0.066 0.000 1.035 281 L CA -0.284 54.600 54.840 0.073 0.000 0.820 281 L CB 1.134 43.231 42.059 0.063 0.000 1.204 281 L HN 0.516 nan 8.230 nan 0.000 0.424 282 I N 2.134 122.741 120.570 0.062 0.000 2.433 282 I HA 0.359 4.526 4.170 -0.004 0.000 0.292 282 I C 0.046 176.194 176.117 0.051 0.000 1.001 282 I CA 0.105 61.440 61.300 0.058 0.000 1.119 282 I CB 1.992 40.031 38.000 0.065 0.000 1.289 282 I HN 0.382 nan 8.210 nan 0.000 0.438 283 S N 6.807 122.531 115.700 0.040 0.000 2.545 283 S HA 0.410 4.878 4.470 -0.004 0.000 0.275 283 S C 0.035 174.648 174.600 0.021 0.000 1.299 283 S CA -0.591 57.624 58.200 0.025 0.000 1.048 283 S CB 0.565 63.772 63.200 0.013 0.000 0.938 283 S HN 0.591 nan 8.310 nan 0.000 0.496 284 R N 3.494 123.997 120.500 0.006 0.000 2.491 284 R HA 0.166 4.503 4.340 -0.004 0.000 0.283 284 R C -2.207 174.020 176.300 -0.122 0.000 1.072 284 R CA -1.369 54.710 56.100 -0.035 0.000 1.048 284 R CB 0.129 30.401 30.300 -0.046 0.000 0.983 284 R HN 0.383 nan 8.270 nan 0.000 0.450 285 P HA -0.014 nan 4.420 nan 0.000 0.267 285 P C -0.034 177.131 177.300 -0.226 0.000 1.200 285 P CA -0.025 62.948 63.100 -0.211 0.000 0.772 285 P CB 1.009 32.551 31.700 -0.264 0.000 0.855 286 S N 1.389 117.006 115.700 -0.138 0.000 2.351 286 S HA -0.064 4.403 4.470 -0.004 0.000 0.220 286 S C 1.253 175.775 174.600 -0.131 0.000 1.035 286 S CA 1.329 59.462 58.200 -0.111 0.000 1.031 286 S CB -0.560 62.599 63.200 -0.069 0.000 0.928 286 S HN 0.824 nan 8.310 nan 0.000 0.433 287 A N 2.071 124.816 122.820 -0.126 0.000 2.296 287 A HA 0.534 4.852 4.320 -0.004 0.000 0.264 287 A C -2.433 175.048 177.584 -0.172 0.000 1.097 287 A CA -1.384 50.586 52.037 -0.112 0.000 0.811 287 A CB -0.595 18.363 19.000 -0.070 0.000 1.072 287 A HN 0.162 nan 8.150 nan 0.000 0.495 288 P HA 0.151 nan 4.420 nan 0.000 0.267 288 P C -0.590 176.665 177.300 -0.075 0.000 1.200 288 P CA 0.180 63.219 63.100 -0.102 0.000 0.772 288 P CB 0.092 31.780 31.700 -0.020 0.000 0.855 289 F N 1.174 121.118 119.950 -0.009 0.000 2.602 289 F HA 0.123 4.647 4.527 -0.005 0.000 0.367 289 F C 1.572 177.361 175.800 -0.018 0.000 1.126 289 F CA 0.833 58.824 58.000 -0.015 0.000 1.321 289 F CB -0.220 38.768 39.000 -0.019 0.000 1.094 289 F HN 0.231 nan 8.300 nan 0.000 0.594 290 T N -0.972 113.717 114.554 0.226 0.000 2.930 290 T HA 0.290 4.637 4.350 -0.004 0.000 0.290 290 T C 0.848 175.603 174.700 0.091 0.000 1.052 290 T CA -0.796 61.370 62.100 0.111 0.000 1.017 290 T CB 1.622 70.531 68.868 0.068 0.000 1.137 290 T HN 0.693 nan 8.240 nan 0.000 0.511 291 E N 0.428 120.652 120.200 0.040 0.000 2.097 291 E HA -0.216 4.131 4.350 -0.004 0.000 0.196 291 E C 2.121 178.736 176.600 0.025 0.000 1.000 291 E CA 1.599 58.007 56.400 0.014 0.000 0.804 291 E CB -0.464 29.238 29.700 0.004 0.000 0.740 291 E HN 0.760 nan 8.360 nan 0.000 0.454 292 A N 0.676 123.520 122.820 0.039 0.000 1.872 292 A HA -0.159 4.159 4.320 -0.004 0.000 0.214 292 A C 2.340 179.962 177.584 0.063 0.000 1.187 292 A CA 1.858 53.919 52.037 0.041 0.000 0.614 292 A CB -0.749 18.271 19.000 0.034 0.000 0.826 292 A HN 0.442 nan 8.150 nan 0.000 0.442 293 S N -0.558 115.202 115.700 0.100 0.000 2.399 293 S HA -0.191 4.277 4.470 -0.004 0.000 0.231 293 S C 2.046 176.777 174.600 0.218 0.000 1.022 293 S CA 1.677 59.964 58.200 0.146 0.000 0.983 293 S CB -0.537 62.753 63.200 0.151 0.000 0.803 293 S HN 0.550 nan 8.310 nan 0.000 0.480 294 M N 0.300 120.009 119.600 0.183 0.000 2.156 294 M HA 0.066 4.543 4.480 -0.004 0.000 0.264 294 M C 2.013 178.273 176.300 -0.067 0.000 1.067 294 M CA 1.360 56.632 55.300 -0.047 0.000 1.131 294 M CB -0.182 32.220 32.600 -0.331 0.000 1.368 294 M HN 0.212 nan 8.290 nan 0.000 0.416 295 M N -0.434 119.155 119.600 -0.018 0.000 2.213 295 M HA -0.167 4.310 4.480 -0.004 0.000 0.263 295 M C 2.178 178.487 176.300 0.015 0.000 1.062 295 M CA 1.543 56.844 55.300 0.002 0.000 1.105 295 M CB -1.074 31.541 32.600 0.024 0.000 1.385 295 M HN 0.422 nan 8.290 nan 0.000 0.417 296 M N -0.055 119.565 119.600 0.033 0.000 2.132 296 M HA -0.071 4.406 4.480 -0.004 0.000 0.263 296 M C 2.234 178.559 176.300 0.041 0.000 1.065 296 M CA 1.640 56.965 55.300 0.041 0.000 1.122 296 M CB -0.334 32.298 32.600 0.053 0.000 1.365 296 M HN 0.097 nan 8.290 nan 0.000 0.411 297 S N 0.163 115.895 115.700 0.053 0.000 2.368 297 S HA -0.055 4.412 4.470 -0.004 0.000 0.224 297 S C 1.820 176.411 174.600 -0.015 0.000 1.029 297 S CA 1.300 59.528 58.200 0.047 0.000 0.988 297 S CB -0.511 62.763 63.200 0.123 0.000 0.838 297 S HN 0.488 nan 8.310 nan 0.000 0.462 298 L N 1.318 122.497 121.223 -0.073 0.000 2.093 298 L HA -0.098 4.239 4.340 -0.004 0.000 0.208 298 L C 2.885 179.767 176.870 0.020 0.000 1.085 298 L CA 1.523 56.310 54.840 -0.089 0.000 0.755 298 L CB -1.269 40.710 42.059 -0.133 0.000 0.904 298 L HN 0.476 nan 8.230 nan 0.000 0.435 299 T N -2.819 111.754 114.554 0.032 0.000 2.770 299 T HA -0.140 4.207 4.350 -0.004 0.000 0.263 299 T C 1.866 176.594 174.700 0.048 0.000 1.039 299 T CA 0.658 62.789 62.100 0.052 0.000 1.142 299 T CB -0.181 68.709 68.868 0.037 0.000 0.868 299 T HN 0.195 nan 8.240 nan 0.000 0.435 300 K N 0.625 121.049 120.400 0.040 0.000 2.032 300 K HA -0.009 4.308 4.320 -0.004 0.000 0.209 300 K C 2.260 178.889 176.600 0.049 0.000 1.048 300 K CA 1.334 57.645 56.287 0.041 0.000 0.927 300 K CB -0.509 32.016 32.500 0.041 0.000 0.712 300 K HN 0.201 nan 8.250 nan 0.000 0.441 301 L N 1.195 122.453 121.223 0.057 0.000 2.012 301 L HA -0.166 4.172 4.340 -0.004 0.000 0.210 301 L C 2.229 179.155 176.870 0.093 0.000 1.073 301 L CA 1.966 56.852 54.840 0.077 0.000 0.748 301 L CB -0.753 41.357 42.059 0.085 0.000 0.891 301 L HN 0.139 nan 8.230 nan 0.000 0.431 302 A N -0.864 122.020 122.820 0.107 0.000 1.883 302 A HA -0.305 4.013 4.320 -0.004 0.000 0.217 302 A C 2.217 179.847 177.584 0.076 0.000 1.186 302 A CA 2.001 54.121 52.037 0.138 0.000 0.624 302 A CB -1.137 17.981 19.000 0.197 0.000 0.822 302 A HN 0.662 nan 8.150 nan 0.000 0.444 303 D N -0.412 120.009 120.400 0.035 0.000 2.106 303 D HA -0.205 4.432 4.640 -0.004 0.000 0.191 303 D C 1.882 178.173 176.300 -0.015 0.000 0.997 303 D CA 1.752 55.746 54.000 -0.011 0.000 0.834 303 D CB -0.118 40.679 40.800 -0.005 0.000 0.956 303 D HN 0.488 nan 8.370 nan 0.000 0.448 304 K N 0.181 120.585 120.400 0.008 0.000 2.057 304 K HA -0.131 4.186 4.320 -0.004 0.000 0.207 304 K C 2.304 178.901 176.600 -0.004 0.000 1.049 304 K CA 1.041 57.320 56.287 -0.014 0.000 0.931 304 K CB -0.037 32.489 32.500 0.045 0.000 0.714 304 K HN 0.272 nan 8.250 nan 0.000 0.440 305 E N 0.786 121.037 120.200 0.086 0.000 2.150 305 E HA -0.120 4.227 4.350 -0.004 0.000 0.193 305 E C 2.025 178.687 176.600 0.102 0.000 0.985 305 E CA 0.603 57.090 56.400 0.145 0.000 0.814 305 E CB -0.011 29.768 29.700 0.131 0.000 0.752 305 E HN 0.225 nan 8.360 nan 0.000 0.466 306 L N 0.539 121.795 121.223 0.055 0.000 2.079 306 L HA -0.202 4.136 4.340 -0.004 0.000 0.210 306 L C 2.395 179.273 176.870 0.013 0.000 1.081 306 L CA 0.738 55.599 54.840 0.035 0.000 0.752 306 L CB -0.360 41.665 42.059 -0.057 0.000 0.896 306 L HN 0.072 nan 8.230 nan 0.000 0.433 307 V N -1.050 118.827 119.914 -0.061 0.000 2.358 307 V HA -0.284 3.833 4.120 -0.004 0.000 0.246 307 V C 2.459 178.520 176.094 -0.055 0.000 1.047 307 V CA 1.603 63.839 62.300 -0.107 0.000 1.035 307 V CB -0.773 30.912 31.823 -0.229 0.000 0.658 307 V HN 0.461 nan 8.190 nan 0.000 0.452 308 H N -0.974 118.140 119.070 0.074 0.000 2.428 308 H HA -0.032 4.521 4.556 -0.004 0.000 0.296 308 H C 2.170 177.584 175.328 0.144 0.000 1.062 308 H CA 1.733 57.838 56.048 0.095 0.000 1.350 308 H CB -0.235 29.575 29.762 0.079 0.000 1.403 308 H HN 0.389 nan 8.280 nan 0.000 0.533 309 M N 0.384 120.132 119.600 0.247 0.000 2.159 309 M HA -0.143 4.334 4.480 -0.004 0.000 0.263 309 M C 1.542 178.042 176.300 0.334 0.000 1.063 309 M CA 1.307 56.782 55.300 0.292 0.000 1.110 309 M CB 0.088 32.815 32.600 0.211 0.000 1.374 309 M HN 0.038 nan 8.290 nan 0.000 0.411 310 I N 0.039 120.725 120.570 0.194 0.000 2.226 310 I HA -0.210 3.958 4.170 -0.004 0.000 0.245 310 I C 2.383 178.571 176.117 0.118 0.000 1.100 310 I CA 1.249 62.628 61.300 0.132 0.000 1.374 310 I CB -1.752 36.300 38.000 0.088 0.000 1.057 310 I HN 0.308 nan 8.210 nan 0.000 0.413 311 S N 0.090 115.881 115.700 0.152 0.000 2.355 311 S HA -0.225 4.242 4.470 -0.004 0.000 0.222 311 S C 1.696 176.377 174.600 0.135 0.000 1.031 311 S CA 1.291 59.573 58.200 0.136 0.000 0.993 311 S CB -0.582 62.721 63.200 0.172 0.000 0.859 311 S HN 0.643 nan 8.310 nan 0.000 0.453 312 W N 2.861 124.163 121.300 0.003 0.000 2.338 312 W HA -0.199 4.458 4.660 -0.004 0.000 0.304 312 W C 2.356 178.800 176.519 -0.125 0.000 1.212 312 W CA 1.384 58.704 57.345 -0.041 0.000 1.264 312 W CB -0.762 28.680 29.460 -0.031 0.000 1.142 312 W HN 0.237 nan 8.180 nan 0.000 0.512 313 A N 0.897 123.451 122.820 -0.443 0.000 1.902 313 A HA -0.231 4.086 4.320 -0.004 0.000 0.217 313 A C 1.970 179.126 177.584 -0.713 0.000 1.181 313 A CA 2.061 53.485 52.037 -1.022 0.000 0.623 313 A CB -0.832 17.622 19.000 -0.909 0.000 0.818 313 A HN 0.419 nan 8.150 nan 0.000 0.443 314 K N -0.259 120.012 120.400 -0.214 0.000 2.442 314 K HA -0.094 4.223 4.320 -0.004 0.000 0.198 314 K C 1.545 178.120 176.600 -0.042 0.000 1.044 314 K CA 1.220 57.529 56.287 0.037 0.000 0.948 314 K CB -0.081 32.461 32.500 0.070 0.000 0.762 314 K HN 0.462 nan 8.250 nan 0.000 0.472 315 K N 0.523 120.822 120.400 -0.169 0.000 2.323 315 K HA 0.131 4.448 4.320 -0.004 0.000 0.197 315 K C 0.513 176.993 176.600 -0.199 0.000 1.043 315 K CA 0.073 56.275 56.287 -0.142 0.000 0.997 315 K CB 0.281 32.717 32.500 -0.108 0.000 0.807 315 K HN 0.068 nan 8.250 nan 0.000 0.497 316 I N 4.051 124.407 120.570 -0.356 0.000 2.664 316 I HA -0.005 4.162 4.170 -0.004 0.000 0.284 316 I C -2.257 173.783 176.117 -0.129 0.000 1.154 316 I CA -1.856 59.249 61.300 -0.325 0.000 1.402 316 I CB 0.024 37.716 38.000 -0.514 0.000 1.395 316 I HN -0.230 nan 8.210 nan 0.000 0.545 317 P HA -0.091 nan 4.420 nan 0.000 0.255 317 P C 0.885 178.166 177.300 -0.033 0.000 1.161 317 P CA 1.047 64.110 63.100 -0.062 0.000 0.768 317 P CB 0.339 31.991 31.700 -0.080 0.000 0.746 318 G N 2.900 111.695 108.800 -0.008 0.000 2.199 318 G HA2 -0.381 3.577 3.960 -0.004 0.000 0.254 318 G HA3 -0.381 3.577 3.960 -0.004 0.000 0.254 318 G C 0.807 175.715 174.900 0.013 0.000 0.982 318 G CA 0.186 45.284 45.100 -0.003 0.000 0.632 318 G HN 0.498 nan 8.290 nan 0.000 0.529 319 F N 2.170 122.055 119.950 -0.108 0.000 2.134 319 F HA -0.011 4.514 4.527 -0.004 0.000 0.299 319 F C 2.640 178.389 175.800 -0.085 0.000 1.097 319 F CA 2.787 60.721 58.000 -0.111 0.000 1.264 319 F CB -0.253 38.647 39.000 -0.166 0.000 1.001 319 F HN 0.460 nan 8.300 nan 0.000 0.479 320 V N -2.280 117.599 119.914 -0.058 0.000 3.305 320 V HA -0.105 4.012 4.120 -0.004 0.000 0.269 320 V C 1.608 177.603 176.094 -0.164 0.000 1.157 320 V CA 1.664 63.882 62.300 -0.136 0.000 1.157 320 V CB -0.965 30.848 31.823 -0.018 0.000 0.772 320 V HN 0.417 nan 8.190 nan 0.000 0.498 321 E N 0.477 120.593 120.200 -0.140 0.000 2.299 321 E HA 0.195 4.542 4.350 -0.004 0.000 0.193 321 E C 0.823 177.338 176.600 -0.142 0.000 0.998 321 E CA -0.062 56.273 56.400 -0.109 0.000 0.851 321 E CB 0.056 29.720 29.700 -0.061 0.000 0.795 321 E HN 0.598 nan 8.360 nan 0.000 0.492 322 L N 1.570 122.660 121.223 -0.221 0.000 2.473 322 L HA 0.015 4.353 4.340 -0.004 0.000 0.265 322 L C 0.867 177.610 176.870 -0.212 0.000 1.243 322 L CA -0.389 54.322 54.840 -0.216 0.000 0.822 322 L CB 0.193 42.059 42.059 -0.321 0.000 1.101 322 L HN 0.061 nan 8.230 nan 0.000 0.507 323 S N 0.373 115.984 115.700 -0.149 0.000 2.576 323 S HA 0.084 4.551 4.470 -0.004 0.000 0.276 323 S C 0.810 175.274 174.600 -0.226 0.000 1.339 323 S CA -0.729 57.386 58.200 -0.142 0.000 1.039 323 S CB 1.091 64.277 63.200 -0.024 0.000 0.902 323 S HN 0.560 nan 8.310 nan 0.000 0.516 324 L N 1.625 122.640 121.223 -0.347 0.000 2.089 324 L HA -0.064 4.273 4.340 -0.004 0.000 0.213 324 L C 1.755 178.421 176.870 -0.340 0.000 1.079 324 L CA 1.965 56.557 54.840 -0.414 0.000 0.758 324 L CB -0.873 40.841 42.059 -0.575 0.000 0.891 324 L HN 0.788 nan 8.230 nan 0.000 0.433 325 F N -0.278 119.643 119.950 -0.048 0.000 2.186 325 F HA -0.151 4.373 4.527 -0.005 0.000 0.299 325 F C 2.334 178.119 175.800 -0.024 0.000 1.090 325 F CA 1.159 59.145 58.000 -0.025 0.000 1.307 325 F CB -0.987 38.003 39.000 -0.017 0.000 1.019 325 F HN 0.170 nan 8.300 nan 0.000 0.489 326 D N -0.102 120.353 120.400 0.092 0.000 2.117 326 D HA -0.141 4.496 4.640 -0.004 0.000 0.198 326 D C 2.197 178.499 176.300 0.002 0.000 0.982 326 D CA 0.998 55.020 54.000 0.037 0.000 0.828 326 D CB -0.488 40.298 40.800 -0.023 0.000 0.967 326 D HN 0.371 nan 8.370 nan 0.000 0.464 327 Q N 0.304 120.031 119.800 -0.122 0.000 2.061 327 Q HA -0.109 4.229 4.340 -0.004 0.000 0.204 327 Q C 2.419 178.503 176.000 0.141 0.000 0.984 327 Q CA 0.981 56.717 55.803 -0.112 0.000 0.846 327 Q CB -0.014 28.537 28.738 -0.311 0.000 0.902 327 Q HN 0.139 nan 8.270 nan 0.000 0.421 328 V N 0.816 120.786 119.914 0.094 0.000 2.261 328 V HA -0.289 3.828 4.120 -0.004 0.000 0.246 328 V C 2.341 178.529 176.094 0.156 0.000 1.047 328 V CA 2.110 64.490 62.300 0.132 0.000 1.015 328 V CB -0.621 31.282 31.823 0.132 0.000 0.642 328 V HN 0.333 nan 8.190 nan 0.000 0.446 329 R N -0.184 120.406 120.500 0.150 0.000 2.091 329 R HA -0.154 4.184 4.340 -0.004 0.000 0.238 329 R C 2.280 178.675 176.300 0.159 0.000 1.136 329 R CA 1.673 57.858 56.100 0.142 0.000 0.959 329 R CB -0.300 30.071 30.300 0.119 0.000 0.856 329 R HN 0.461 nan 8.270 nan 0.000 0.437 330 L N 0.447 121.777 121.223 0.178 0.000 2.017 330 L HA -0.204 4.134 4.340 -0.004 0.000 0.208 330 L C 2.497 179.503 176.870 0.227 0.000 1.073 330 L CA 1.248 56.210 54.840 0.203 0.000 0.745 330 L CB -0.441 41.779 42.059 0.268 0.000 0.894 330 L HN 0.287 nan 8.230 nan 0.000 0.432 331 L N -0.538 120.838 121.223 0.255 0.000 2.056 331 L HA -0.184 4.153 4.340 -0.004 0.000 0.207 331 L C 2.555 179.617 176.870 0.319 0.000 1.078 331 L CA 1.228 56.227 54.840 0.264 0.000 0.749 331 L CB -0.453 41.746 42.059 0.232 0.000 0.901 331 L HN 0.299 nan 8.230 nan 0.000 0.433 332 E N -0.713 119.648 120.200 0.268 0.000 2.110 332 E HA -0.214 4.133 4.350 -0.004 0.000 0.193 332 E C 2.288 179.128 176.600 0.401 0.000 0.988 332 E CA 1.431 58.022 56.400 0.319 0.000 0.804 332 E CB -0.075 29.745 29.700 0.200 0.000 0.745 332 E HN 0.285 nan 8.360 nan 0.000 0.458 333 S N 0.204 116.058 115.700 0.257 0.000 2.436 333 S HA -0.084 4.383 4.470 -0.004 0.000 0.228 333 S C 1.941 176.606 174.600 0.108 0.000 1.014 333 S CA 1.065 59.366 58.200 0.169 0.000 0.950 333 S CB -0.021 63.255 63.200 0.127 0.000 0.784 333 S HN 0.534 nan 8.310 nan 0.000 0.504 334 C N 1.295 120.683 119.300 0.147 0.000 3.525 334 C HA 0.504 4.962 4.460 -0.004 0.000 0.289 334 C C 2.247 177.272 174.990 0.058 0.000 1.496 334 C CA -0.487 58.567 59.018 0.060 0.000 1.804 334 C CB -1.656 26.142 27.740 0.098 0.000 2.708 334 C HN 0.805 nan 8.230 nan 0.000 0.642 335 W N 1.442 122.787 121.300 0.075 0.000 2.318 335 W HA -0.195 4.462 4.660 -0.005 0.000 0.313 335 W C 1.895 178.441 176.519 0.044 0.000 1.221 335 W CA 1.476 58.861 57.345 0.066 0.000 1.266 335 W CB -1.323 28.178 29.460 0.068 0.000 1.150 335 W HN 0.373 nan 8.180 nan 0.000 0.496 336 M N 1.707 120.789 119.600 -0.864 0.000 2.229 336 M HA -0.098 4.379 4.480 -0.004 0.000 0.264 336 M C 2.246 178.370 176.300 -0.293 0.000 1.063 336 M CA 2.066 56.928 55.300 -0.731 0.000 1.114 336 M CB -0.807 31.139 32.600 -1.091 0.000 1.387 336 M HN 0.142 nan 8.290 nan 0.000 0.420 337 E N -1.008 119.055 120.200 -0.229 0.000 2.106 337 E HA -0.140 4.207 4.350 -0.004 0.000 0.192 337 E C 1.756 178.323 176.600 -0.055 0.000 0.984 337 E CA 1.313 57.652 56.400 -0.103 0.000 0.806 337 E CB 0.072 29.737 29.700 -0.059 0.000 0.750 337 E HN 0.397 nan 8.360 nan 0.000 0.458 338 V N 1.200 121.093 119.914 -0.036 0.000 2.358 338 V HA -0.245 3.872 4.120 -0.004 0.000 0.246 338 V C 2.374 178.424 176.094 -0.073 0.000 1.047 338 V CA 1.240 63.508 62.300 -0.053 0.000 1.035 338 V CB -0.380 31.432 31.823 -0.019 0.000 0.658 338 V HN 0.320 nan 8.190 nan 0.000 0.452 339 L N -0.948 120.264 121.223 -0.020 0.000 2.012 339 L HA -0.239 4.098 4.340 -0.004 0.000 0.210 339 L C 2.556 179.398 176.870 -0.046 0.000 1.073 339 L CA 1.901 56.739 54.840 -0.003 0.000 0.748 339 L CB -0.482 41.627 42.059 0.083 0.000 0.891 339 L HN 0.311 nan 8.230 nan 0.000 0.431 340 M N -1.475 118.090 119.600 -0.059 0.000 2.296 340 M HA -0.211 4.266 4.480 -0.004 0.000 0.265 340 M C 2.268 178.535 176.300 -0.056 0.000 1.064 340 M CA 1.393 56.646 55.300 -0.080 0.000 1.109 340 M CB -0.264 32.294 32.600 -0.070 0.000 1.396 340 M HN 0.263 nan 8.290 nan 0.000 0.430 341 M N 0.750 120.334 119.600 -0.028 0.000 2.175 341 M HA -0.001 4.476 4.480 -0.004 0.000 0.264 341 M C 1.973 178.305 176.300 0.053 0.000 1.063 341 M CA 1.783 57.084 55.300 0.001 0.000 1.119 341 M CB -0.883 31.706 32.600 -0.019 0.000 1.377 341 M HN 0.192 nan 8.290 nan 0.000 0.415 342 G N 0.144 108.962 108.800 0.030 0.000 2.404 342 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.215 342 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.215 342 G C 1.405 176.280 174.900 -0.041 0.000 1.174 342 G CA 1.013 46.152 45.100 0.066 0.000 0.780 342 G HN 0.492 nan 8.290 nan 0.000 0.537 343 L N 0.736 121.878 121.223 -0.136 0.000 1.990 343 L HA -0.064 4.273 4.340 -0.004 0.000 0.213 343 L C 2.861 179.586 176.870 -0.242 0.000 1.072 343 L CA 2.030 56.702 54.840 -0.280 0.000 0.755 343 L CB -0.591 41.214 42.059 -0.425 0.000 0.889 343 L HN 0.277 nan 8.230 nan 0.000 0.432 344 M N -1.940 117.570 119.600 -0.151 0.000 2.106 344 M HA -0.299 4.178 4.480 -0.004 0.000 0.259 344 M C 2.255 178.515 176.300 -0.066 0.000 1.068 344 M CA 2.416 57.667 55.300 -0.082 0.000 1.100 344 M CB -0.851 31.765 32.600 0.026 0.000 1.351 344 M HN 0.608 nan 8.290 nan 0.000 0.404 345 W N 1.704 122.812 121.300 -0.319 0.000 2.355 345 W HA -0.200 4.460 4.660 -0.001 0.000 0.309 345 W C 2.079 178.410 176.519 -0.314 0.000 1.206 345 W CA 1.355 58.434 57.345 -0.443 0.000 1.284 345 W CB -0.265 28.654 29.460 -0.901 0.000 1.145 345 W HN 0.161 nan 8.180 nan 0.000 0.502 346 R N 0.074 120.381 120.500 -0.322 0.000 2.193 346 R HA -0.103 4.234 4.340 -0.004 0.000 0.229 346 R C 1.935 178.034 176.300 -0.335 0.000 1.110 346 R CA 1.607 57.486 56.100 -0.369 0.000 0.988 346 R CB -0.440 29.681 30.300 -0.298 0.000 0.871 346 R HN 0.047 nan 8.270 nan 0.000 0.458 347 S N 0.347 115.882 115.700 -0.276 0.000 2.556 347 S HA 0.036 4.504 4.470 -0.004 0.000 0.216 347 S C 1.420 175.964 174.600 -0.093 0.000 0.970 347 S CA -0.266 57.827 58.200 -0.178 0.000 0.912 347 S CB 0.152 63.238 63.200 -0.190 0.000 0.790 347 S HN 0.113 nan 8.310 nan 0.000 0.504 348 I N 3.151 123.596 120.570 -0.209 0.000 2.185 348 I HA -0.228 3.939 4.170 -0.004 0.000 0.246 348 I C 0.560 176.598 176.117 -0.132 0.000 1.088 348 I CA 1.636 62.824 61.300 -0.187 0.000 1.347 348 I CB -0.036 37.708 38.000 -0.426 0.000 1.041 348 I HN 0.127 nan 8.210 nan 0.000 0.415 349 D N -0.603 119.719 120.400 -0.131 0.000 2.561 349 D HA 0.120 4.758 4.640 -0.004 0.000 0.232 349 D C -0.377 175.677 176.300 -0.410 0.000 1.198 349 D CA 0.210 54.078 54.000 -0.221 0.000 0.826 349 D CB -0.283 40.337 40.800 -0.300 0.000 0.992 349 D HN 0.489 nan 8.370 nan 0.000 0.490 350 H N -0.045 118.959 119.070 -0.109 0.000 2.600 350 H HA 0.181 4.736 4.556 -0.003 0.000 0.224 350 H C -2.428 172.866 175.328 -0.057 0.000 1.413 350 H CA -1.270 54.731 56.048 -0.078 0.000 1.401 350 H CB 0.767 30.479 29.762 -0.083 0.000 1.772 350 H HN -0.036 nan 8.280 nan 0.000 0.528 351 P HA 0.016 nan 4.420 nan 0.000 0.265 351 P C 1.141 178.462 177.300 0.034 0.000 1.187 351 P CA 1.338 64.450 63.100 0.020 0.000 0.766 351 P CB 0.868 32.568 31.700 0.001 0.000 0.820 352 G N 0.675 109.495 108.800 0.032 0.000 2.168 352 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.257 352 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.257 352 G C 0.052 174.982 174.900 0.050 0.000 0.997 352 G CA 0.665 45.790 45.100 0.041 0.000 0.708 352 G HN 0.721 nan 8.290 nan 0.000 0.520 353 K N -0.577 119.846 120.400 0.038 0.000 2.468 353 K HA 0.744 5.061 4.320 -0.004 0.000 0.252 353 K C -0.528 176.042 176.600 -0.050 0.000 0.932 353 K CA -0.660 55.643 56.287 0.026 0.000 0.794 353 K CB 1.354 33.886 32.500 0.053 0.000 1.241 353 K HN 0.098 nan 8.250 nan 0.000 0.428 354 L N 5.024 126.202 121.223 -0.075 0.000 2.294 354 L HA 0.481 4.818 4.340 -0.004 0.000 0.283 354 L C -0.403 176.340 176.870 -0.211 0.000 1.015 354 L CA -0.823 53.874 54.840 -0.238 0.000 0.831 354 L CB 1.030 42.877 42.059 -0.355 0.000 1.217 354 L HN 0.475 nan 8.230 nan 0.000 0.420 355 I N 3.777 124.163 120.570 -0.308 0.000 2.224 355 I HA 0.035 4.203 4.170 -0.004 0.000 0.293 355 I C 0.807 176.768 176.117 -0.260 0.000 1.155 355 I CA 0.159 61.312 61.300 -0.245 0.000 1.297 355 I CB -0.284 37.520 38.000 -0.327 0.000 1.487 355 I HN 0.573 nan 8.210 nan 0.000 0.564 356 F N 3.121 122.977 119.950 -0.156 0.000 2.186 356 F HA 0.085 4.609 4.527 -0.005 0.000 0.299 356 F C 1.411 177.131 175.800 -0.133 0.000 1.090 356 F CA 0.781 58.699 58.000 -0.136 0.000 1.307 356 F CB 0.113 39.054 39.000 -0.098 0.000 1.019 356 F HN 0.508 nan 8.300 nan 0.000 0.489 357 A N -1.875 120.989 122.820 0.073 0.000 2.610 357 A HA 0.499 4.817 4.320 -0.004 0.000 0.291 357 A C -2.060 175.520 177.584 -0.006 0.000 1.086 357 A CA -1.115 50.922 52.037 -0.000 0.000 0.677 357 A CB 0.251 19.284 19.000 0.054 0.000 1.278 357 A HN -0.150 nan 8.150 nan 0.000 0.414 358 P HA -0.189 nan 4.420 nan 0.000 0.217 358 P C 0.443 177.751 177.300 0.013 0.000 1.158 358 P CA 2.260 65.368 63.100 0.012 0.000 0.887 358 P CB 0.262 31.990 31.700 0.047 0.000 0.792 359 D N -2.132 118.287 120.400 0.030 0.000 2.463 359 D HA 0.128 4.766 4.640 -0.004 0.000 0.224 359 D C -0.440 175.895 176.300 0.057 0.000 1.174 359 D CA -0.122 53.898 54.000 0.034 0.000 0.829 359 D CB -0.431 40.386 40.800 0.028 0.000 0.993 359 D HN -0.107 nan 8.370 nan 0.000 0.497 360 L N 1.229 122.498 121.223 0.077 0.000 2.529 360 L HA 0.370 4.708 4.340 -0.004 0.000 0.246 360 L C -1.368 175.597 176.870 0.158 0.000 1.394 360 L CA -0.599 54.322 54.840 0.134 0.000 0.906 360 L CB 1.344 43.486 42.059 0.137 0.000 1.170 360 L HN -0.200 nan 8.230 nan 0.000 0.501 361 V N 4.255 124.244 119.914 0.125 0.000 2.304 361 V HA 0.304 4.421 4.120 -0.004 0.000 0.262 361 V C 0.329 176.519 176.094 0.161 0.000 1.061 361 V CA -0.387 61.973 62.300 0.099 0.000 0.872 361 V CB 0.838 32.676 31.823 0.026 0.000 1.077 361 V HN 0.372 nan 8.190 nan 0.000 0.480 362 L N 3.598 124.952 121.223 0.218 0.000 2.281 362 L HA 0.435 4.772 4.340 -0.004 0.000 0.285 362 L C 0.329 177.321 176.870 0.203 0.000 1.074 362 L CA -0.317 54.659 54.840 0.227 0.000 0.817 362 L CB 0.895 43.101 42.059 0.245 0.000 1.168 362 L HN 0.470 nan 8.230 nan 0.000 0.434 363 D N 2.475 122.985 120.400 0.183 0.000 2.339 363 D HA 0.008 4.645 4.640 -0.004 0.000 0.245 363 D C 1.123 177.542 176.300 0.197 0.000 1.115 363 D CA -0.271 53.820 54.000 0.150 0.000 0.917 363 D CB 1.102 41.973 40.800 0.118 0.000 1.192 363 D HN 0.336 nan 8.370 nan 0.000 0.428 364 R N 2.196 122.802 120.500 0.176 0.000 2.117 364 R HA -0.184 4.153 4.340 -0.004 0.000 0.243 364 R C 0.936 177.315 176.300 0.130 0.000 1.143 364 R CA 2.029 58.258 56.100 0.215 0.000 0.968 364 R CB -0.535 29.850 30.300 0.141 0.000 0.863 364 R HN 0.664 nan 8.270 nan 0.000 0.444 365 D N 0.039 120.488 120.400 0.082 0.000 2.117 365 D HA -0.174 4.463 4.640 -0.004 0.000 0.198 365 D C 1.338 177.640 176.300 0.002 0.000 0.982 365 D CA 1.208 55.228 54.000 0.034 0.000 0.828 365 D CB -0.755 40.068 40.800 0.039 0.000 0.967 365 D HN 0.415 nan 8.370 nan 0.000 0.464 366 E N 0.284 120.506 120.200 0.037 0.000 2.396 366 E HA -0.061 4.286 4.350 -0.004 0.000 0.200 366 E C 1.949 178.465 176.600 -0.141 0.000 1.023 366 E CA 0.821 57.228 56.400 0.012 0.000 0.857 366 E CB -0.387 29.372 29.700 0.098 0.000 0.775 366 E HN 0.544 nan 8.360 nan 0.000 0.525 367 G N 0.970 109.615 108.800 -0.258 0.000 2.848 367 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.208 367 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.208 367 G C 1.316 175.981 174.900 -0.391 0.000 1.152 367 G CA -0.027 44.693 45.100 -0.634 0.000 0.789 367 G HN 0.008 nan 8.290 nan 0.000 0.531 368 K N 0.524 120.802 120.400 -0.203 0.000 2.432 368 K HA -0.010 4.308 4.320 -0.004 0.000 0.196 368 K C 2.360 178.902 176.600 -0.097 0.000 1.038 368 K CA 0.786 56.997 56.287 -0.126 0.000 0.986 368 K CB -0.464 31.996 32.500 -0.067 0.000 0.782 368 K HN 0.567 nan 8.250 nan 0.000 0.485 369 C N -0.804 118.435 119.300 -0.102 0.000 2.514 369 C HA 0.188 4.645 4.460 -0.004 0.000 0.271 369 C C 1.027 175.977 174.990 -0.066 0.000 1.399 369 C CA -0.680 58.304 59.018 -0.056 0.000 1.765 369 C CB -0.759 26.973 27.740 -0.013 0.000 1.893 369 C HN -0.119 nan 8.230 nan 0.000 0.531 370 V N 2.795 122.638 119.914 -0.118 0.000 2.370 370 V HA 0.262 4.379 4.120 -0.004 0.000 0.283 370 V C 0.273 176.347 176.094 -0.034 0.000 1.023 370 V CA -0.316 61.939 62.300 -0.074 0.000 0.857 370 V CB 1.267 33.022 31.823 -0.113 0.000 0.985 370 V HN 0.531 nan 8.190 nan 0.000 0.443 371 E N 4.616 124.823 120.200 0.012 0.000 2.271 371 E HA 0.243 4.591 4.350 -0.004 0.000 0.255 371 E C 0.976 177.636 176.600 0.100 0.000 1.177 371 E CA 0.722 57.134 56.400 0.020 0.000 0.946 371 E CB -0.162 29.534 29.700 -0.007 0.000 1.009 371 E HN 1.125 nan 8.360 nan 0.000 0.451 372 G N 4.329 113.168 108.800 0.064 0.000 2.136 372 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.242 372 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.242 372 G C 0.426 175.370 174.900 0.073 0.000 0.989 372 G CA 0.215 45.379 45.100 0.107 0.000 0.682 372 G HN 0.670 nan 8.290 nan 0.000 0.522 373 I N -0.577 119.924 120.570 -0.115 0.000 3.462 373 I HA 0.256 4.424 4.170 -0.004 0.000 0.290 373 I C 2.369 178.264 176.117 -0.370 0.000 1.236 373 I CA 0.599 61.655 61.300 -0.407 0.000 1.418 373 I CB 0.092 37.771 38.000 -0.535 0.000 1.102 373 I HN 0.261 nan 8.210 nan 0.000 0.441 374 L N 1.251 122.281 121.223 -0.322 0.000 2.079 374 L HA -0.258 4.079 4.340 -0.004 0.000 0.210 374 L C 2.313 179.162 176.870 -0.035 0.000 1.081 374 L CA 2.175 56.873 54.840 -0.237 0.000 0.752 374 L CB -0.492 41.475 42.059 -0.152 0.000 0.896 374 L HN 0.313 nan 8.230 nan 0.000 0.433 375 E N -0.064 120.122 120.200 -0.022 0.000 2.058 375 E HA -0.270 4.077 4.350 -0.004 0.000 0.194 375 E C 2.170 178.809 176.600 0.065 0.000 0.997 375 E CA 2.103 58.518 56.400 0.025 0.000 0.801 375 E CB -0.288 29.423 29.700 0.018 0.000 0.746 375 E HN 0.683 nan 8.360 nan 0.000 0.450 376 I N 0.123 120.736 120.570 0.072 0.000 2.315 376 I HA -0.221 3.947 4.170 -0.004 0.000 0.248 376 I C 1.988 178.243 176.117 0.230 0.000 1.117 376 I CA 0.648 62.020 61.300 0.120 0.000 1.404 376 I CB -0.293 37.759 38.000 0.086 0.000 1.071 376 I HN 0.117 nan 8.210 nan 0.000 0.419 377 F N 1.324 121.255 119.950 -0.032 0.000 2.171 377 F HA -0.215 4.308 4.527 -0.005 0.000 0.300 377 F C 2.290 178.089 175.800 -0.000 0.000 1.090 377 F CA 1.174 59.173 58.000 -0.001 0.000 1.293 377 F CB -0.796 38.206 39.000 0.003 0.000 1.013 377 F HN 0.129 nan 8.300 nan 0.000 0.486 378 D N 0.169 120.685 120.400 0.192 0.000 2.084 378 D HA -0.183 4.454 4.640 -0.004 0.000 0.194 378 D C 2.382 178.725 176.300 0.071 0.000 0.990 378 D CA 1.858 55.921 54.000 0.105 0.000 0.826 378 D CB -0.533 40.311 40.800 0.073 0.000 0.971 378 D HN 0.311 nan 8.370 nan 0.000 0.453 379 M N -0.387 119.254 119.600 0.069 0.000 2.229 379 M HA -0.032 4.445 4.480 -0.004 0.000 0.264 379 M C 2.263 178.594 176.300 0.052 0.000 1.063 379 M CA 1.248 56.582 55.300 0.056 0.000 1.114 379 M CB -0.556 32.087 32.600 0.071 0.000 1.387 379 M HN -0.093 nan 8.290 nan 0.000 0.420 380 L N 0.756 121.997 121.223 0.031 0.000 2.083 380 L HA -0.134 4.203 4.340 -0.004 0.000 0.209 380 L C 2.539 179.406 176.870 -0.006 0.000 1.083 380 L CA 1.135 55.968 54.840 -0.012 0.000 0.752 380 L CB -0.535 41.454 42.059 -0.117 0.000 0.899 380 L HN 0.363 nan 8.230 nan 0.000 0.433 381 L N -0.876 120.347 121.223 0.001 0.000 2.109 381 L HA -0.131 4.207 4.340 -0.004 0.000 0.207 381 L C 2.833 179.724 176.870 0.035 0.000 1.086 381 L CA 0.950 55.796 54.840 0.011 0.000 0.760 381 L CB -0.636 41.438 42.059 0.025 0.000 0.910 381 L HN 0.207 nan 8.230 nan 0.000 0.437 382 A N -0.194 122.650 122.820 0.041 0.000 1.858 382 A HA -0.209 4.108 4.320 -0.004 0.000 0.216 382 A C 2.368 179.982 177.584 0.049 0.000 1.190 382 A CA 2.422 54.483 52.037 0.039 0.000 0.617 382 A CB -1.039 17.980 19.000 0.032 0.000 0.827 382 A HN 0.362 nan 8.150 nan 0.000 0.443 383 T N -0.103 114.495 114.554 0.073 0.000 2.720 383 T HA -0.133 4.215 4.350 -0.004 0.000 0.268 383 T C 1.973 176.752 174.700 0.132 0.000 1.037 383 T CA 1.943 64.089 62.100 0.075 0.000 1.144 383 T CB -0.627 68.330 68.868 0.147 0.000 0.864 383 T HN 0.558 nan 8.240 nan 0.000 0.444 384 T N 1.821 116.481 114.554 0.176 0.000 2.720 384 T HA -0.098 4.250 4.350 -0.004 0.000 0.268 384 T C 2.392 177.194 174.700 0.170 0.000 1.037 384 T CA 1.416 63.647 62.100 0.219 0.000 1.144 384 T CB -0.380 68.538 68.868 0.083 0.000 0.864 384 T HN 0.321 nan 8.240 nan 0.000 0.444 385 S N 0.640 116.392 115.700 0.087 0.000 2.383 385 S HA -0.049 4.418 4.470 -0.004 0.000 0.227 385 S C 2.108 176.733 174.600 0.043 0.000 1.026 385 S CA 0.874 59.107 58.200 0.056 0.000 0.981 385 S CB -0.182 63.036 63.200 0.031 0.000 0.818 385 S HN 0.288 nan 8.310 nan 0.000 0.472 386 R N 1.101 121.599 120.500 -0.003 0.000 2.073 386 R HA 0.001 4.339 4.340 -0.004 0.000 0.234 386 R C 1.633 177.888 176.300 -0.075 0.000 1.134 386 R CA 1.575 57.619 56.100 -0.094 0.000 0.952 386 R CB -0.896 29.269 30.300 -0.225 0.000 0.850 386 R HN 0.344 nan 8.270 nan 0.000 0.433 387 F N 0.496 120.474 119.950 0.046 0.000 2.171 387 F HA -0.030 4.493 4.527 -0.005 0.000 0.300 387 F C 2.509 178.354 175.800 0.074 0.000 1.090 387 F CA 1.722 59.765 58.000 0.072 0.000 1.293 387 F CB -0.509 38.558 39.000 0.113 0.000 1.013 387 F HN 0.087 nan 8.300 nan 0.000 0.486 388 R N 0.641 121.278 120.500 0.229 0.000 2.081 388 R HA -0.203 4.135 4.340 -0.004 0.000 0.235 388 R C 2.221 178.574 176.300 0.088 0.000 1.131 388 R CA 1.856 58.032 56.100 0.126 0.000 0.960 388 R CB -0.448 29.892 30.300 0.067 0.000 0.856 388 R HN 0.367 nan 8.270 nan 0.000 0.436 389 E N 0.380 120.618 120.200 0.064 0.000 2.077 389 E HA -0.183 4.165 4.350 -0.004 0.000 0.193 389 E C 1.827 178.453 176.600 0.043 0.000 0.989 389 E CA 1.152 57.573 56.400 0.035 0.000 0.800 389 E CB -0.018 29.689 29.700 0.011 0.000 0.746 389 E HN 0.419 nan 8.360 nan 0.000 0.452 390 L N 0.306 121.567 121.223 0.063 0.000 2.552 390 L HA 0.029 4.366 4.340 -0.004 0.000 0.227 390 L C 0.303 177.237 176.870 0.105 0.000 1.146 390 L CA 0.371 55.254 54.840 0.072 0.000 0.858 390 L CB -0.100 42.006 42.059 0.078 0.000 0.969 390 L HN 0.082 nan 8.230 nan 0.000 0.451 391 K N 0.762 121.237 120.400 0.125 0.000 3.244 391 K HA -0.202 4.116 4.320 -0.004 0.000 0.270 391 K C -0.076 176.635 176.600 0.184 0.000 1.016 391 K CA 0.068 56.433 56.287 0.131 0.000 0.754 391 K CB -1.673 30.876 32.500 0.081 0.000 1.326 391 K HN 0.087 nan 8.250 nan 0.000 0.465 392 L N 1.464 122.849 121.223 0.270 0.000 2.559 392 L HA -0.087 4.250 4.340 -0.004 0.000 0.282 392 L C 0.530 177.596 176.870 0.327 0.000 1.232 392 L CA 1.151 56.162 54.840 0.285 0.000 0.885 392 L CB 0.474 42.734 42.059 0.335 0.000 1.131 392 L HN 0.129 nan 8.230 nan 0.000 0.498 393 Q N 2.831 122.741 119.800 0.183 0.000 2.205 393 Q HA 0.102 4.439 4.340 -0.004 0.000 0.249 393 Q C 0.553 176.595 176.000 0.069 0.000 0.948 393 Q CA -0.461 55.474 55.803 0.219 0.000 0.895 393 Q CB 1.298 30.115 28.738 0.132 0.000 1.249 393 Q HN 0.811 nan 8.270 nan 0.000 0.458 394 H N 2.075 121.225 119.070 0.133 0.000 2.289 394 H HA -0.172 4.382 4.556 -0.004 0.000 0.296 394 H C 1.180 176.467 175.328 -0.068 0.000 1.091 394 H CA 2.441 58.491 56.048 0.002 0.000 1.274 394 H CB 0.496 30.415 29.762 0.262 0.000 1.364 394 H HN 0.368 nan 8.280 nan 0.000 0.490 395 K N 0.459 120.821 120.400 -0.063 0.000 2.147 395 K HA -0.105 4.213 4.320 -0.004 0.000 0.205 395 K C 2.297 178.813 176.600 -0.140 0.000 1.049 395 K CA 1.634 57.851 56.287 -0.117 0.000 0.936 395 K CB -0.010 32.502 32.500 0.021 0.000 0.722 395 K HN 0.568 nan 8.250 nan 0.000 0.446 396 E N -1.070 119.062 120.200 -0.113 0.000 2.047 396 E HA -0.213 4.134 4.350 -0.004 0.000 0.191 396 E C 1.800 178.278 176.600 -0.204 0.000 0.987 396 E CA 1.135 57.472 56.400 -0.104 0.000 0.799 396 E CB -0.326 29.347 29.700 -0.045 0.000 0.752 396 E HN 0.345 nan 8.360 nan 0.000 0.449 397 Y N 2.173 122.183 120.300 -0.484 0.000 2.114 397 Y HA -0.280 4.268 4.550 -0.003 0.000 0.282 397 Y C 1.928 177.525 175.900 -0.506 0.000 1.165 397 Y CA 1.550 59.237 58.100 -0.688 0.000 1.148 397 Y CB -0.488 37.129 38.460 -1.405 0.000 0.972 397 Y HN -0.064 nan 8.280 nan 0.000 0.504 398 L N -0.812 119.942 121.223 -0.782 0.000 1.990 398 L HA -0.351 3.986 4.340 -0.004 0.000 0.213 398 L C 2.704 179.339 176.870 -0.392 0.000 1.072 398 L CA 1.783 56.230 54.840 -0.655 0.000 0.755 398 L CB -1.170 40.652 42.059 -0.394 0.000 0.889 398 L HN 0.382 nan 8.230 nan 0.000 0.432 399 C N -1.075 118.069 119.300 -0.261 0.000 2.429 399 C HA -0.114 4.343 4.460 -0.004 0.000 0.277 399 C C 2.843 177.749 174.990 -0.140 0.000 1.262 399 C CA 0.407 59.337 59.018 -0.147 0.000 1.733 399 C CB -0.596 27.095 27.740 -0.083 0.000 2.010 399 C HN 0.361 nan 8.230 nan 0.000 0.483 400 V N 1.140 120.943 119.914 -0.185 0.000 2.343 400 V HA -0.244 3.873 4.120 -0.004 0.000 0.247 400 V C 2.512 178.521 176.094 -0.141 0.000 1.051 400 V CA 2.170 64.390 62.300 -0.132 0.000 1.036 400 V CB -0.680 31.071 31.823 -0.120 0.000 0.654 400 V HN 0.577 nan 8.190 nan 0.000 0.451 401 K N 0.195 120.426 120.400 -0.281 0.000 2.097 401 K HA -0.148 4.169 4.320 -0.004 0.000 0.206 401 K C 2.126 178.762 176.600 0.061 0.000 1.049 401 K CA 1.470 57.627 56.287 -0.216 0.000 0.933 401 K CB -0.280 31.909 32.500 -0.518 0.000 0.717 401 K HN 0.449 nan 8.250 nan 0.000 0.442 402 A N 0.669 123.538 122.820 0.082 0.000 1.968 402 A HA -0.085 4.232 4.320 -0.004 0.000 0.217 402 A C 2.021 179.621 177.584 0.028 0.000 1.169 402 A CA 1.197 53.302 52.037 0.114 0.000 0.638 402 A CB -0.347 18.649 19.000 -0.007 0.000 0.812 402 A HN 0.300 nan 8.150 nan 0.000 0.446 403 M N -0.625 118.975 119.600 0.001 0.000 2.175 403 M HA -0.054 4.423 4.480 -0.004 0.000 0.264 403 M C 1.974 178.292 176.300 0.029 0.000 1.063 403 M CA 1.285 56.587 55.300 0.004 0.000 1.119 403 M CB -0.461 32.135 32.600 -0.006 0.000 1.377 403 M HN 0.379 nan 8.290 nan 0.000 0.415 404 I N 0.103 120.697 120.570 0.040 0.000 2.208 404 I HA -0.306 3.861 4.170 -0.004 0.000 0.245 404 I C 2.422 178.588 176.117 0.081 0.000 1.097 404 I CA 1.073 62.405 61.300 0.054 0.000 1.363 404 I CB -0.330 37.697 38.000 0.045 0.000 1.051 404 I HN 0.282 nan 8.210 nan 0.000 0.413 405 L N 0.724 122.015 121.223 0.113 0.000 2.005 405 L HA -0.159 4.179 4.340 -0.004 0.000 0.207 405 L C 2.236 179.158 176.870 0.086 0.000 1.072 405 L CA 1.848 56.755 54.840 0.112 0.000 0.744 405 L CB -0.442 41.665 42.059 0.080 0.000 0.895 405 L HN 0.111 nan 8.230 nan 0.000 0.433 406 L N -0.324 120.931 121.223 0.053 0.000 2.275 406 L HA -0.153 4.184 4.340 -0.004 0.000 0.215 406 L C 2.114 179.020 176.870 0.060 0.000 1.119 406 L CA 1.355 56.232 54.840 0.062 0.000 0.790 406 L CB -0.680 41.395 42.059 0.027 0.000 0.919 406 L HN 0.522 nan 8.230 nan 0.000 0.443 407 N N -0.031 118.701 118.700 0.053 0.000 2.336 407 N HA -0.075 4.662 4.740 -0.004 0.000 0.189 407 N C 1.212 176.755 175.510 0.056 0.000 1.113 407 N CA 0.385 53.463 53.050 0.048 0.000 0.858 407 N CB 0.390 38.901 38.487 0.039 0.000 0.970 407 N HN 0.201 nan 8.380 nan 0.000 0.471 408 S N 0.319 116.061 115.700 0.070 0.000 2.871 408 S HA -0.019 4.448 4.470 -0.004 0.000 0.254 408 S C 1.024 175.671 174.600 0.078 0.000 1.088 408 S CA -0.437 57.807 58.200 0.074 0.000 1.166 408 S CB -0.370 62.883 63.200 0.088 0.000 0.826 408 S HN 0.252 nan 8.310 nan 0.000 0.471 409 S N 1.801 117.541 115.700 0.068 0.000 3.054 409 S HA 0.125 4.592 4.470 -0.004 0.000 0.243 409 S C 0.821 175.455 174.600 0.057 0.000 1.013 409 S CA -0.460 57.778 58.200 0.064 0.000 1.119 409 S CB -0.825 62.407 63.200 0.052 0.000 0.838 409 S HN 0.524 nan 8.310 nan 0.000 0.505 422 S N -0.485 115.215 115.700 0.000 0.000 2.383 422 S HA -0.129 4.338 4.470 -0.004 0.000 0.227 422 S C 1.965 176.568 174.600 0.005 0.000 1.026 422 S CA 1.789 59.986 58.200 -0.004 0.000 0.981 422 S CB 0.288 63.483 63.200 -0.009 0.000 0.818 422 S HN 0.271 nan 8.310 nan 0.000 0.472 423 S N 0.262 115.969 115.700 0.012 0.000 2.419 423 S HA -0.025 4.442 4.470 -0.004 0.000 0.233 423 S C 1.934 176.547 174.600 0.022 0.000 1.016 423 S CA 0.944 59.156 58.200 0.019 0.000 0.974 423 S CB -0.252 62.959 63.200 0.019 0.000 0.786 423 S HN 0.430 nan 8.310 nan 0.000 0.492 424 R N 1.292 121.803 120.500 0.017 0.000 2.119 424 R HA 0.190 4.528 4.340 -0.004 0.000 0.222 424 R C 2.234 178.557 176.300 0.038 0.000 1.088 424 R CA 1.080 57.191 56.100 0.019 0.000 0.984 424 R CB -0.367 29.935 30.300 0.003 0.000 0.884 424 R HN 0.442 nan 8.270 nan 0.000 0.447 425 K N 0.118 120.540 120.400 0.036 0.000 2.228 425 K HA -0.041 4.276 4.320 -0.004 0.000 0.202 425 K C 1.656 178.301 176.600 0.076 0.000 1.051 425 K CA 0.609 56.936 56.287 0.066 0.000 0.960 425 K CB -0.014 32.505 32.500 0.031 0.000 0.743 425 K HN 0.039 nan 8.250 nan 0.000 0.458 426 L N 1.211 122.461 121.223 0.045 0.000 2.017 426 L HA -0.051 4.286 4.340 -0.004 0.000 0.208 426 L C 2.212 179.112 176.870 0.050 0.000 1.073 426 L CA 2.074 56.939 54.840 0.041 0.000 0.745 426 L CB -0.819 41.262 42.059 0.036 0.000 0.894 426 L HN 0.202 nan 8.230 nan 0.000 0.432 427 A N -1.350 121.506 122.820 0.059 0.000 1.908 427 A HA -0.328 3.989 4.320 -0.004 0.000 0.218 427 A C 2.311 179.948 177.584 0.088 0.000 1.181 427 A CA 1.970 54.044 52.037 0.062 0.000 0.627 427 A CB -1.083 17.951 19.000 0.057 0.000 0.818 427 A HN 0.732 nan 8.150 nan 0.000 0.445 428 H N -0.584 118.486 119.070 -0.001 0.000 2.357 428 H HA -0.027 4.526 4.556 -0.004 0.000 0.301 428 H C 1.611 176.935 175.328 -0.007 0.000 1.082 428 H CA 1.728 57.772 56.048 -0.006 0.000 1.342 428 H CB -0.231 29.525 29.762 -0.010 0.000 1.389 428 H HN 0.284 nan 8.280 nan 0.000 0.511 429 L N -0.122 121.037 121.223 -0.107 0.000 2.083 429 L HA -0.099 4.238 4.340 -0.004 0.000 0.209 429 L C 2.416 179.216 176.870 -0.117 0.000 1.083 429 L CA 1.101 55.846 54.840 -0.159 0.000 0.752 429 L CB -1.091 40.938 42.059 -0.050 0.000 0.899 429 L HN 0.348 nan 8.230 nan 0.000 0.433 430 L N -0.457 120.735 121.223 -0.051 0.000 2.093 430 L HA -0.139 4.198 4.340 -0.004 0.000 0.208 430 L C 2.147 178.993 176.870 -0.041 0.000 1.085 430 L CA 1.638 56.460 54.840 -0.030 0.000 0.755 430 L CB -0.840 41.221 42.059 0.004 0.000 0.904 430 L HN 0.291 nan 8.230 nan 0.000 0.435 431 N N 0.096 118.769 118.700 -0.045 0.000 2.270 431 N HA -0.054 4.683 4.740 -0.004 0.000 0.181 431 N C 1.818 177.286 175.510 -0.070 0.000 1.016 431 N CA 1.290 54.321 53.050 -0.031 0.000 0.870 431 N CB -0.279 38.218 38.487 0.016 0.000 0.979 431 N HN 0.517 nan 8.380 nan 0.000 0.431 432 A N 0.589 123.318 122.820 -0.152 0.000 1.898 432 A HA -0.056 4.262 4.320 -0.004 0.000 0.216 432 A C 2.444 179.966 177.584 -0.104 0.000 1.181 432 A CA 1.196 53.136 52.037 -0.161 0.000 0.620 432 A CB -0.632 18.216 19.000 -0.254 0.000 0.819 432 A HN 0.091 nan 8.150 nan 0.000 0.442 433 V N -0.463 119.396 119.914 -0.092 0.000 2.323 433 V HA -0.195 3.922 4.120 -0.004 0.000 0.244 433 V C 2.702 178.775 176.094 -0.034 0.000 1.041 433 V CA 2.369 64.630 62.300 -0.066 0.000 1.025 433 V CB -1.351 30.432 31.823 -0.066 0.000 0.656 433 V HN 0.568 nan 8.190 nan 0.000 0.451 434 T N -0.473 114.065 114.554 -0.026 0.000 2.720 434 T HA -0.259 4.089 4.350 -0.004 0.000 0.268 434 T C 1.838 176.545 174.700 0.013 0.000 1.037 434 T CA 1.831 63.929 62.100 -0.004 0.000 1.144 434 T CB -0.433 68.435 68.868 0.000 0.000 0.864 434 T HN 0.501 nan 8.240 nan 0.000 0.444 435 D N 0.797 121.199 120.400 0.002 0.000 2.149 435 D HA -0.074 4.563 4.640 -0.004 0.000 0.198 435 D C 2.255 178.588 176.300 0.055 0.000 0.990 435 D CA 1.199 55.212 54.000 0.021 0.000 0.839 435 D CB -0.058 40.735 40.800 -0.011 0.000 0.948 435 D HN 0.412 nan 8.370 nan 0.000 0.460 436 A N 0.554 123.390 122.820 0.027 0.000 1.929 436 A HA -0.106 4.212 4.320 -0.004 0.000 0.216 436 A C 2.134 179.812 177.584 0.156 0.000 1.176 436 A CA 0.687 52.767 52.037 0.072 0.000 0.628 436 A CB -0.518 18.479 19.000 -0.005 0.000 0.816 436 A HN 0.314 nan 8.150 nan 0.000 0.444 437 L N 0.052 121.322 121.223 0.079 0.000 2.046 437 L HA -0.084 4.253 4.340 -0.004 0.000 0.208 437 L C 2.313 179.233 176.870 0.083 0.000 1.077 437 L CA 1.874 56.752 54.840 0.063 0.000 0.747 437 L CB -0.650 41.421 42.059 0.021 0.000 0.896 437 L HN 0.136 nan 8.230 nan 0.000 0.432 438 V N -1.225 118.743 119.914 0.091 0.000 2.392 438 V HA -0.299 3.818 4.120 -0.004 0.000 0.249 438 V C 2.163 178.330 176.094 0.121 0.000 1.059 438 V CA 1.999 64.349 62.300 0.084 0.000 1.051 438 V CB -0.979 30.892 31.823 0.080 0.000 0.658 438 V HN 0.767 nan 8.190 nan 0.000 0.455 439 W N 0.380 121.671 121.300 -0.014 0.000 2.381 439 W HA -0.148 4.510 4.660 -0.004 0.000 0.301 439 W C 2.268 178.782 176.519 -0.008 0.000 1.205 439 W CA 1.880 59.219 57.345 -0.010 0.000 1.285 439 W CB -0.362 29.089 29.460 -0.014 0.000 1.133 439 W HN 0.037 nan 8.180 nan 0.000 0.521 440 V N 1.397 121.360 119.914 0.081 0.000 2.255 440 V HA -0.357 3.760 4.120 -0.004 0.000 0.247 440 V C 2.270 178.263 176.094 -0.169 0.000 1.051 440 V CA 2.327 64.562 62.300 -0.109 0.000 1.018 440 V CB -1.048 30.798 31.823 0.037 0.000 0.641 440 V HN 0.196 nan 8.190 nan 0.000 0.445 441 I N 0.433 120.958 120.570 -0.075 0.000 2.264 441 I HA -0.267 3.901 4.170 -0.004 0.000 0.248 441 I C 2.618 178.673 176.117 -0.103 0.000 1.111 441 I CA 1.492 62.753 61.300 -0.065 0.000 1.382 441 I CB -0.585 37.402 38.000 -0.022 0.000 1.060 441 I HN 0.315 nan 8.210 nan 0.000 0.418 442 A N 0.613 123.352 122.820 -0.134 0.000 1.972 442 A HA -0.196 4.121 4.320 -0.004 0.000 0.219 442 A C 2.218 179.674 177.584 -0.213 0.000 1.169 442 A CA 1.393 53.343 52.037 -0.145 0.000 0.635 442 A CB -0.395 18.528 19.000 -0.127 0.000 0.810 442 A HN 0.326 nan 8.150 nan 0.000 0.446 443 K N 0.590 120.780 120.400 -0.351 0.000 2.504 443 K HA -0.058 4.260 4.320 -0.004 0.000 0.195 443 K C 1.942 178.420 176.600 -0.204 0.000 1.036 443 K CA 0.987 57.060 56.287 -0.358 0.000 0.984 443 K CB -0.079 32.072 32.500 -0.582 0.000 0.788 443 K HN 0.681 nan 8.250 nan 0.000 0.488 444 S N -0.676 114.935 115.700 -0.149 0.000 2.489 444 S HA 0.011 4.479 4.470 -0.004 0.000 0.228 444 S C 1.620 176.179 174.600 -0.069 0.000 0.995 444 S CA 0.653 58.801 58.200 -0.087 0.000 0.934 444 S CB -0.020 63.145 63.200 -0.058 0.000 0.771 444 S HN 0.413 nan 8.310 nan 0.000 0.522 445 G N 1.777 110.529 108.800 -0.079 0.000 2.179 445 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.260 445 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.260 445 G C 0.214 175.091 174.900 -0.039 0.000 0.977 445 G CA 0.251 45.316 45.100 -0.058 0.000 0.641 445 G HN 1.046 nan 8.290 nan 0.000 0.533 446 I N 0.373 120.922 120.570 -0.035 0.000 3.060 446 I HA 0.590 4.757 4.170 -0.004 0.000 0.285 446 I C 1.150 177.255 176.117 -0.021 0.000 1.190 446 I CA -0.194 61.093 61.300 -0.023 0.000 1.363 446 I CB 0.561 38.551 38.000 -0.018 0.000 1.396 446 I HN 0.471 nan 8.210 nan 0.000 0.607 447 S N 2.336 118.027 115.700 -0.014 0.000 2.569 447 S HA -0.055 4.413 4.470 -0.004 0.000 0.274 447 S C 1.262 175.855 174.600 -0.010 0.000 1.353 447 S CA 0.109 58.302 58.200 -0.011 0.000 1.023 447 S CB 1.174 64.369 63.200 -0.008 0.000 0.876 447 S HN 0.874 nan 8.310 nan 0.000 0.540 448 S N 0.690 116.386 115.700 -0.007 0.000 2.383 448 S HA -0.185 4.282 4.470 -0.004 0.000 0.229 448 S C 1.970 176.568 174.600 -0.003 0.000 1.030 448 S CA 1.441 59.638 58.200 -0.004 0.000 1.002 448 S CB -0.647 62.553 63.200 -0.001 0.000 0.829 448 S HN 0.727 nan 8.310 nan 0.000 0.467 449 Q N 0.378 120.176 119.800 -0.003 0.000 2.050 449 Q HA -0.071 4.266 4.340 -0.004 0.000 0.202 449 Q C 2.353 178.351 176.000 -0.003 0.000 0.980 449 Q CA 1.472 57.273 55.803 -0.002 0.000 0.840 449 Q CB -0.542 28.194 28.738 -0.002 0.000 0.898 449 Q HN 0.574 nan 8.270 nan 0.000 0.424 450 Q N 0.214 120.011 119.800 -0.005 0.000 2.167 450 Q HA -0.115 4.222 4.340 -0.004 0.000 0.202 450 Q C 1.981 177.978 176.000 -0.005 0.000 0.970 450 Q CA 1.008 56.808 55.803 -0.005 0.000 0.855 450 Q CB -0.096 28.638 28.738 -0.006 0.000 0.911 450 Q HN 0.514 nan 8.270 nan 0.000 0.438 451 Q N -0.289 119.507 119.800 -0.007 0.000 2.050 451 Q HA -0.089 4.248 4.340 -0.004 0.000 0.202 451 Q C 2.242 178.242 176.000 -0.001 0.000 0.980 451 Q CA 1.480 57.279 55.803 -0.007 0.000 0.840 451 Q CB 0.010 28.742 28.738 -0.010 0.000 0.898 451 Q HN 0.236 nan 8.270 nan 0.000 0.424 452 S N 0.481 116.181 115.700 0.001 0.000 2.368 452 S HA -0.158 4.310 4.470 -0.004 0.000 0.225 452 S C 1.814 176.415 174.600 0.001 0.000 1.030 452 S CA 1.127 59.328 58.200 0.003 0.000 0.999 452 S CB -0.137 63.065 63.200 0.003 0.000 0.844 452 S HN 0.217 nan 8.310 nan 0.000 0.459 453 M N 1.448 121.047 119.600 -0.001 0.000 2.117 453 M HA 0.002 4.480 4.480 -0.004 0.000 0.262 453 M C 2.004 178.302 176.300 -0.003 0.000 1.065 453 M CA 1.332 56.630 55.300 -0.004 0.000 1.114 453 M CB -0.440 32.157 32.600 -0.004 0.000 1.361 453 M HN 0.195 nan 8.290 nan 0.000 0.408 454 R N -0.535 119.966 120.500 0.000 0.000 2.090 454 R HA -0.133 4.204 4.340 -0.004 0.000 0.228 454 R C 2.020 178.326 176.300 0.009 0.000 1.110 454 R CA 1.257 57.360 56.100 0.006 0.000 0.973 454 R CB -0.496 29.809 30.300 0.009 0.000 0.869 454 R HN 0.369 nan 8.270 nan 0.000 0.440 455 L N 0.904 122.132 121.223 0.008 0.000 2.017 455 L HA -0.042 4.295 4.340 -0.004 0.000 0.208 455 L C 2.270 179.144 176.870 0.006 0.000 1.073 455 L CA 2.226 57.073 54.840 0.011 0.000 0.745 455 L CB -0.785 41.280 42.059 0.011 0.000 0.894 455 L HN 0.248 nan 8.230 nan 0.000 0.432 456 A N -0.391 122.428 122.820 -0.001 0.000 1.902 456 A HA -0.201 4.117 4.320 -0.004 0.000 0.217 456 A C 2.077 179.648 177.584 -0.023 0.000 1.181 456 A CA 1.760 53.792 52.037 -0.009 0.000 0.623 456 A CB -0.811 18.183 19.000 -0.010 0.000 0.818 456 A HN 0.622 nan 8.150 nan 0.000 0.443 457 N N 0.122 118.807 118.700 -0.025 0.000 2.223 457 N HA -0.087 4.651 4.740 -0.004 0.000 0.185 457 N C 1.649 177.124 175.510 -0.057 0.000 1.016 457 N CA 1.230 54.251 53.050 -0.048 0.000 0.863 457 N CB -0.435 38.030 38.487 -0.037 0.000 0.983 457 N HN 0.518 nan 8.380 nan 0.000 0.429 458 L N 0.513 121.734 121.223 -0.003 0.000 2.044 458 L HA -0.034 4.303 4.340 -0.004 0.000 0.205 458 L C 2.211 179.104 176.870 0.039 0.000 1.075 458 L CA 0.719 55.592 54.840 0.054 0.000 0.747 458 L CB -0.364 41.747 42.059 0.088 0.000 0.903 458 L HN 0.091 nan 8.230 nan 0.000 0.435 459 L N -1.002 120.229 121.223 0.013 0.000 2.141 459 L HA -0.187 4.150 4.340 -0.004 0.000 0.209 459 L C 2.537 179.390 176.870 -0.029 0.000 1.094 459 L CA 1.065 55.909 54.840 0.008 0.000 0.763 459 L CB -0.398 41.666 42.059 0.007 0.000 0.908 459 L HN 0.336 nan 8.230 nan 0.000 0.437 460 M N -0.457 119.102 119.600 -0.068 0.000 2.539 460 M HA -0.168 4.309 4.480 -0.004 0.000 0.261 460 M C 1.883 178.039 176.300 -0.239 0.000 1.069 460 M CA 1.315 56.546 55.300 -0.115 0.000 1.081 460 M CB -0.142 32.388 32.600 -0.117 0.000 1.412 460 M HN 0.308 nan 8.290 nan 0.000 0.482 461 L N -0.582 120.492 121.223 -0.249 0.000 2.446 461 L HA -0.038 4.299 4.340 -0.004 0.000 0.219 461 L C 2.021 178.821 176.870 -0.116 0.000 1.116 461 L CA 0.114 54.721 54.840 -0.389 0.000 0.844 461 L CB -0.232 41.518 42.059 -0.516 0.000 0.970 461 L HN 0.332 nan 8.230 nan 0.000 0.457 462 L N -0.911 120.311 121.223 -0.001 0.000 2.191 462 L HA -0.182 4.156 4.340 -0.004 0.000 0.212 462 L C 2.581 179.498 176.870 0.079 0.000 1.103 462 L CA 0.797 55.679 54.840 0.070 0.000 0.769 462 L CB -0.440 41.653 42.059 0.057 0.000 0.908 462 L HN 0.243 nan 8.230 nan 0.000 0.438 463 S N -1.252 114.487 115.700 0.065 0.000 2.348 463 S HA -0.183 4.285 4.470 -0.004 0.000 0.221 463 S C 1.792 176.530 174.600 0.231 0.000 1.033 463 S CA 1.028 59.308 58.200 0.133 0.000 1.010 463 S CB -0.434 62.853 63.200 0.145 0.000 0.891 463 S HN 0.549 nan 8.310 nan 0.000 0.442 464 H N 0.198 119.284 119.070 0.027 0.000 2.352 464 H HA -0.054 4.499 4.556 -0.005 0.000 0.299 464 H C 2.193 177.576 175.328 0.092 0.000 1.097 464 H CA 1.339 57.414 56.048 0.046 0.000 1.311 464 H CB -0.201 29.554 29.762 -0.012 0.000 1.377 464 H HN 0.182 nan 8.280 nan 0.000 0.504 465 V N 1.090 121.139 119.914 0.224 0.000 2.295 465 V HA -0.270 3.847 4.120 -0.004 0.000 0.246 465 V C 2.537 178.694 176.094 0.105 0.000 1.049 465 V CA 2.026 64.424 62.300 0.164 0.000 1.024 465 V CB -0.484 31.441 31.823 0.169 0.000 0.648 465 V HN 0.262 nan 8.190 nan 0.000 0.447 466 R N 0.123 120.687 120.500 0.107 0.000 2.091 466 R HA -0.225 4.112 4.340 -0.004 0.000 0.238 466 R C 2.285 178.631 176.300 0.077 0.000 1.136 466 R CA 2.234 58.375 56.100 0.069 0.000 0.959 466 R CB -0.978 29.369 30.300 0.077 0.000 0.856 466 R HN 0.687 nan 8.270 nan 0.000 0.437 467 H N -0.277 118.809 119.070 0.027 0.000 2.290 467 H HA -0.008 4.545 4.556 -0.005 0.000 0.298 467 H C 1.659 176.985 175.328 -0.004 0.000 1.087 467 H CA 2.442 58.493 56.048 0.006 0.000 1.291 467 H CB -0.533 29.225 29.762 -0.006 0.000 1.369 467 H HN 0.339 nan 8.280 nan 0.000 0.492 468 A N -0.673 122.147 122.820 0.000 0.000 1.978 468 A HA -0.196 4.122 4.320 -0.004 0.000 0.220 468 A C 2.655 180.179 177.584 -0.101 0.000 1.170 468 A CA 1.922 53.922 52.037 -0.063 0.000 0.636 468 A CB -1.110 17.896 19.000 0.010 0.000 0.810 468 A HN 0.544 nan 8.150 nan 0.000 0.448 469 S N 0.088 115.734 115.700 -0.090 0.000 2.348 469 S HA -0.213 4.255 4.470 -0.004 0.000 0.221 469 S C 1.844 176.347 174.600 -0.161 0.000 1.033 469 S CA 1.720 59.834 58.200 -0.144 0.000 1.010 469 S CB -0.682 62.436 63.200 -0.137 0.000 0.891 469 S HN 0.766 nan 8.310 nan 0.000 0.442 470 N N 0.505 119.122 118.700 -0.138 0.000 2.084 470 N HA -0.084 4.653 4.740 -0.004 0.000 0.190 470 N C 1.716 177.149 175.510 -0.129 0.000 1.030 470 N CA 1.241 54.217 53.050 -0.123 0.000 0.849 470 N CB -0.076 38.350 38.487 -0.101 0.000 1.012 470 N HN 0.267 nan 8.380 nan 0.000 0.423 471 K N 0.656 120.938 120.400 -0.196 0.000 2.211 471 K HA -0.018 4.300 4.320 -0.004 0.000 0.203 471 K C 2.043 178.617 176.600 -0.043 0.000 1.050 471 K CA 0.757 56.961 56.287 -0.139 0.000 0.945 471 K CB -0.710 31.663 32.500 -0.210 0.000 0.732 471 K HN 0.264 nan 8.250 nan 0.000 0.451 472 G N 1.108 109.868 108.800 -0.067 0.000 2.404 472 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.215 472 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.215 472 G C 1.624 176.534 174.900 0.016 0.000 1.174 472 G CA 0.472 45.555 45.100 -0.028 0.000 0.780 472 G HN 0.156 nan 8.290 nan 0.000 0.537 473 M N -0.038 119.532 119.600 -0.049 0.000 2.175 473 M HA 0.021 4.498 4.480 -0.004 0.000 0.264 473 M C 2.398 178.726 176.300 0.047 0.000 1.063 473 M CA 1.240 56.536 55.300 -0.007 0.000 1.119 473 M CB -0.158 32.398 32.600 -0.074 0.000 1.377 473 M HN 0.194 nan 8.290 nan 0.000 0.415 474 E N -0.001 120.215 120.200 0.027 0.000 2.150 474 E HA -0.207 4.141 4.350 -0.004 0.000 0.193 474 E C 1.948 178.578 176.600 0.051 0.000 0.985 474 E CA 1.186 57.603 56.400 0.030 0.000 0.814 474 E CB -0.246 29.459 29.700 0.009 0.000 0.752 474 E HN 0.426 nan 8.360 nan 0.000 0.466 475 H N -0.456 118.608 119.070 -0.011 0.000 2.470 475 H HA -0.033 4.521 4.556 -0.004 0.000 0.289 475 H C 1.873 177.206 175.328 0.008 0.000 1.033 475 H CA 1.206 57.252 56.048 -0.004 0.000 1.331 475 H CB 0.138 29.899 29.762 -0.001 0.000 1.414 475 H HN 0.280 nan 8.280 nan 0.000 0.545 476 L N 0.522 121.843 121.223 0.163 0.000 2.095 476 L HA -0.034 4.303 4.340 -0.004 0.000 0.204 476 L C 2.371 179.265 176.870 0.040 0.000 1.080 476 L CA 1.008 55.925 54.840 0.128 0.000 0.759 476 L CB -0.903 41.258 42.059 0.171 0.000 0.914 476 L HN 0.225 nan 8.230 nan 0.000 0.439 477 L N 0.280 121.526 121.223 0.039 0.000 2.083 477 L HA -0.206 4.132 4.340 -0.004 0.000 0.209 477 L C 2.363 179.215 176.870 -0.030 0.000 1.083 477 L CA 1.853 56.702 54.840 0.014 0.000 0.752 477 L CB -1.137 40.938 42.059 0.027 0.000 0.899 477 L HN 0.506 nan 8.230 nan 0.000 0.433 478 N N -0.401 118.261 118.700 -0.064 0.000 2.058 478 N HA -0.206 4.531 4.740 -0.004 0.000 0.191 478 N C 1.753 177.187 175.510 -0.127 0.000 1.037 478 N CA 1.928 54.913 53.050 -0.107 0.000 0.848 478 N CB -0.101 38.285 38.487 -0.169 0.000 1.021 478 N HN 0.293 nan 8.380 nan 0.000 0.422 479 M N 1.289 120.789 119.600 -0.167 0.000 2.213 479 M HA -0.122 4.355 4.480 -0.004 0.000 0.263 479 M C 2.104 178.360 176.300 -0.074 0.000 1.062 479 M CA 1.055 56.278 55.300 -0.128 0.000 1.105 479 M CB -0.887 31.652 32.600 -0.101 0.000 1.385 479 M HN 0.263 nan 8.290 nan 0.000 0.417 480 K N -0.005 120.356 120.400 -0.064 0.000 2.001 480 K HA -0.137 4.180 4.320 -0.004 0.000 0.208 480 K C 2.038 178.601 176.600 -0.061 0.000 1.048 480 K CA 1.704 57.948 56.287 -0.072 0.000 0.932 480 K CB -0.051 32.403 32.500 -0.078 0.000 0.715 480 K HN 0.320 nan 8.250 nan 0.000 0.437 481 C N 1.214 120.485 119.300 -0.049 0.000 2.419 481 C HA 0.004 4.462 4.460 -0.004 0.000 0.281 481 C C 2.162 177.133 174.990 -0.032 0.000 1.336 481 C CA 0.617 59.615 59.018 -0.034 0.000 1.770 481 C CB -0.622 27.101 27.740 -0.029 0.000 1.929 481 C HN 0.436 nan 8.230 nan 0.000 0.509 482 K N 0.728 121.102 120.400 -0.043 0.000 2.487 482 K HA 0.068 4.385 4.320 -0.004 0.000 0.192 482 K C 0.611 177.194 176.600 -0.027 0.000 1.027 482 K CA 0.219 56.483 56.287 -0.038 0.000 1.054 482 K CB -0.698 31.771 32.500 -0.053 0.000 0.824 482 K HN 0.578 nan 8.250 nan 0.000 0.510 483 N N -1.271 117.412 118.700 -0.028 0.000 2.741 483 N HA -0.210 4.527 4.740 -0.004 0.000 0.251 483 N C 0.429 175.930 175.510 -0.014 0.000 1.112 483 N CA 0.281 53.321 53.050 -0.017 0.000 0.750 483 N CB -1.396 37.091 38.487 -0.001 0.000 1.119 483 N HN -0.083 nan 8.380 nan 0.000 0.561 484 V N -0.427 119.473 119.914 -0.025 0.000 2.407 484 V HA -0.131 3.987 4.120 -0.004 0.000 0.248 484 V C 1.095 177.185 176.094 -0.006 0.000 1.055 484 V CA 1.918 64.208 62.300 -0.017 0.000 1.049 484 V CB -0.234 31.572 31.823 -0.027 0.000 0.662 484 V HN 0.418 nan 8.190 nan 0.000 0.455 485 V N -4.176 115.729 119.914 -0.015 0.000 3.147 485 V HA 0.571 4.688 4.120 -0.004 0.000 0.299 485 V C -3.033 173.036 176.094 -0.041 0.000 1.302 485 V CA -2.038 60.257 62.300 -0.008 0.000 1.015 485 V CB 1.798 33.622 31.823 0.002 0.000 1.086 485 V HN 0.038 nan 8.190 nan 0.000 0.437 486 P HA 0.476 nan 4.420 nan 0.000 0.275 486 P C -0.941 176.223 177.300 -0.226 0.000 1.228 486 P CA -0.147 62.891 63.100 -0.103 0.000 0.786 486 P CB 1.716 33.488 31.700 0.119 0.000 0.927 487 V N 3.726 123.284 119.914 -0.594 0.000 2.498 487 V HA 0.309 4.426 4.120 -0.004 0.000 0.283 487 V C -0.889 174.806 176.094 -0.666 0.000 1.015 487 V CA -0.250 61.790 62.300 -0.433 0.000 0.867 487 V CB 0.379 32.044 31.823 -0.264 0.000 1.025 487 V HN 0.523 nan 8.190 nan 0.000 0.441 488 Y N 0.501 120.795 120.300 -0.009 0.000 2.965 488 Y HA 0.581 5.128 4.550 -0.004 0.000 0.310 488 Y C 0.919 176.799 175.900 -0.033 0.000 1.480 488 Y CA -0.720 57.370 58.100 -0.017 0.000 1.094 488 Y CB 0.504 38.958 38.460 -0.010 0.000 1.377 488 Y HN 0.561 nan 8.280 nan 0.000 0.514 489 D N -0.392 120.115 120.400 0.179 0.000 3.574 489 D HA -0.351 4.286 4.640 -0.004 0.000 0.153 489 D C 1.466 177.765 176.300 -0.001 0.000 0.965 489 D CA 1.546 55.583 54.000 0.062 0.000 1.047 489 D CB -0.693 40.134 40.800 0.044 0.000 0.492 489 D HN 0.552 nan 8.370 nan 0.000 0.492 490 L N 0.060 121.262 121.223 -0.037 0.000 1.970 490 L HA -0.212 4.126 4.340 -0.004 0.000 0.212 490 L C 2.867 179.632 176.870 -0.176 0.000 1.071 490 L CA 1.623 56.404 54.840 -0.097 0.000 0.751 490 L CB -0.394 41.605 42.059 -0.099 0.000 0.889 490 L HN 0.381 nan 8.230 nan 0.000 0.432 491 L N -0.247 120.875 121.223 -0.168 0.000 1.990 491 L HA -0.283 4.055 4.340 -0.004 0.000 0.213 491 L C 2.360 179.107 176.870 -0.205 0.000 1.072 491 L CA 1.953 56.649 54.840 -0.240 0.000 0.755 491 L CB -0.827 41.159 42.059 -0.121 0.000 0.889 491 L HN 0.283 nan 8.230 nan 0.000 0.432 492 L N -0.328 120.833 121.223 -0.102 0.000 2.012 492 L HA -0.237 4.101 4.340 -0.004 0.000 0.210 492 L C 2.434 179.271 176.870 -0.055 0.000 1.073 492 L CA 1.959 56.760 54.840 -0.064 0.000 0.748 492 L CB -0.896 41.153 42.059 -0.017 0.000 0.891 492 L HN 0.436 nan 8.230 nan 0.000 0.431 493 E N -1.155 119.007 120.200 -0.063 0.000 2.097 493 E HA -0.255 4.092 4.350 -0.004 0.000 0.196 493 E C 2.096 178.641 176.600 -0.091 0.000 1.000 493 E CA 1.726 58.094 56.400 -0.053 0.000 0.804 493 E CB -0.116 29.554 29.700 -0.051 0.000 0.740 493 E HN 0.440 nan 8.360 nan 0.000 0.454 494 M N 0.119 119.572 119.600 -0.245 0.000 2.229 494 M HA -0.106 4.371 4.480 -0.004 0.000 0.264 494 M C 2.322 178.579 176.300 -0.070 0.000 1.063 494 M CA 1.026 56.075 55.300 -0.418 0.000 1.114 494 M CB -0.786 31.081 32.600 -1.222 0.000 1.387 494 M HN 0.214 nan 8.290 nan 0.000 0.420 495 L N 0.133 121.355 121.223 -0.002 0.000 2.005 495 L HA -0.244 4.093 4.340 -0.004 0.000 0.207 495 L C 1.872 178.851 176.870 0.182 0.000 1.072 495 L CA 1.588 56.572 54.840 0.241 0.000 0.744 495 L CB -0.313 41.834 42.059 0.146 0.000 0.895 495 L HN 0.307 nan 8.230 nan 0.000 0.433 496 N N -0.111 118.645 118.700 0.094 0.000 2.270 496 N HA -0.014 4.723 4.740 -0.004 0.000 0.181 496 N C 0.811 176.377 175.510 0.093 0.000 1.016 496 N CA 0.670 53.768 53.050 0.080 0.000 0.870 496 N CB -0.147 38.370 38.487 0.050 0.000 0.979 496 N HN 0.391 nan 8.380 nan 0.000 0.431 497 A N 0.000 122.877 122.820 0.095 0.000 2.254 497 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 497 A CA 0.000 52.099 52.037 0.104 0.000 0.836 497 A CB 0.000 19.054 19.000 0.090 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486