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 1u3r_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 MILLNSSXXX DATA SEQUENCE XXXXXXXXXS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNAHVLR 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 54.788 54.840 -0.086 0.000 0.813 263 L CB 0.000 42.005 42.059 -0.089 0.000 0.961 264 S N 3.781 119.392 115.700 -0.149 0.000 2.589 264 S HA 0.509 4.975 4.470 -0.006 0.000 0.265 264 S C -1.926 172.483 174.600 -0.319 0.000 1.342 264 S CA -0.524 57.547 58.200 -0.215 0.000 1.005 264 S CB 0.707 63.769 63.200 -0.230 0.000 0.909 264 S HN 0.573 nan 8.310 nan 0.000 0.555 265 P HA -0.151 nan 4.420 nan 0.000 0.215 265 P C 1.502 178.364 177.300 -0.729 0.000 1.157 265 P CA 1.484 64.270 63.100 -0.523 0.000 0.874 265 P CB 0.007 31.338 31.700 -0.615 0.000 0.790 266 E N -0.299 119.189 120.200 -1.186 0.000 2.085 266 E HA -0.259 4.087 4.350 -0.006 0.000 0.194 266 E C 2.041 178.388 176.600 -0.421 0.000 0.994 266 E CA 1.163 56.950 56.400 -1.021 0.000 0.801 266 E CB -0.255 28.926 29.700 -0.865 0.000 0.743 266 E HN 0.302 nan 8.360 nan 0.000 0.453 267 Q N -0.140 119.463 119.800 -0.329 0.000 2.167 267 Q HA -0.156 4.180 4.340 -0.006 0.000 0.202 267 Q C 2.267 178.167 176.000 -0.167 0.000 0.970 267 Q CA 0.786 56.474 55.803 -0.191 0.000 0.855 267 Q CB -0.031 28.614 28.738 -0.154 0.000 0.911 267 Q HN 0.265 nan 8.270 nan 0.000 0.438 268 L N 0.128 121.231 121.223 -0.201 0.000 2.005 268 L HA -0.149 4.187 4.340 -0.006 0.000 0.207 268 L C 2.163 178.955 176.870 -0.130 0.000 1.072 268 L CA 1.453 56.199 54.840 -0.157 0.000 0.744 268 L CB -0.656 41.305 42.059 -0.164 0.000 0.895 268 L HN -0.025 nan 8.230 nan 0.000 0.433 269 V N -0.654 119.175 119.914 -0.141 0.000 2.287 269 V HA -0.304 3.812 4.120 -0.006 0.000 0.248 269 V C 2.542 178.605 176.094 -0.052 0.000 1.053 269 V CA 1.604 63.860 62.300 -0.074 0.000 1.027 269 V CB -0.660 31.163 31.823 0.000 0.000 0.646 269 V HN 0.347 nan 8.190 nan 0.000 0.447 270 L N -0.090 121.098 121.223 -0.059 0.000 2.083 270 L HA -0.145 4.191 4.340 -0.006 0.000 0.209 270 L C 2.565 179.420 176.870 -0.026 0.000 1.083 270 L CA 2.229 57.054 54.840 -0.025 0.000 0.752 270 L CB -1.352 40.687 42.059 -0.032 0.000 0.899 270 L HN 0.356 nan 8.230 nan 0.000 0.433 271 T N -0.739 113.784 114.554 -0.052 0.000 2.821 271 T HA -0.115 4.231 4.350 -0.006 0.000 0.267 271 T C 1.984 176.661 174.700 -0.038 0.000 1.046 271 T CA 1.016 63.087 62.100 -0.048 0.000 1.139 271 T CB -0.138 68.687 68.868 -0.072 0.000 0.871 271 T HN 0.208 nan 8.240 nan 0.000 0.454 272 L N 0.428 121.624 121.223 -0.046 0.000 2.109 272 L HA 0.066 4.403 4.340 -0.006 0.000 0.207 272 L C 2.441 179.327 176.870 0.026 0.000 1.086 272 L CA 0.746 55.576 54.840 -0.018 0.000 0.760 272 L CB -0.531 41.501 42.059 -0.045 0.000 0.910 272 L HN 0.242 nan 8.230 nan 0.000 0.437 273 L N 0.249 121.474 121.223 0.003 0.000 2.012 273 L HA -0.276 4.060 4.340 -0.006 0.000 0.210 273 L C 2.672 179.587 176.870 0.075 0.000 1.073 273 L CA 1.810 56.674 54.840 0.040 0.000 0.748 273 L CB -0.183 41.909 42.059 0.054 0.000 0.891 273 L HN 0.370 nan 8.230 nan 0.000 0.431 274 E N -0.130 120.101 120.200 0.051 0.000 2.110 274 E HA -0.242 4.104 4.350 -0.006 0.000 0.193 274 E C 1.923 178.564 176.600 0.068 0.000 0.988 274 E CA 1.076 57.506 56.400 0.050 0.000 0.804 274 E CB -0.123 29.593 29.700 0.027 0.000 0.745 274 E HN 0.587 nan 8.360 nan 0.000 0.458 275 A N 1.175 124.043 122.820 0.080 0.000 2.172 275 A HA -0.083 4.233 4.320 -0.006 0.000 0.216 275 A C 0.782 178.524 177.584 0.263 0.000 1.154 275 A CA 0.350 52.469 52.037 0.138 0.000 0.701 275 A CB -0.245 18.802 19.000 0.079 0.000 0.789 275 A HN 0.188 nan 8.150 nan 0.000 0.465 276 E N 1.354 121.671 120.200 0.194 0.000 2.529 276 E HA 0.057 4.403 4.350 -0.006 0.000 0.259 276 E C -2.134 174.525 176.600 0.098 0.000 0.966 276 E CA -1.178 55.312 56.400 0.149 0.000 0.937 276 E CB 0.305 30.088 29.700 0.138 0.000 0.923 276 E HN 0.384 nan 8.360 nan 0.000 0.468 277 P HA 0.209 nan 4.420 nan 0.000 0.274 277 P C -2.397 174.871 177.300 -0.053 0.000 1.231 277 P CA -1.208 61.886 63.100 -0.009 0.000 0.790 277 P CB 0.060 31.751 31.700 -0.014 0.000 0.951 278 P HA 0.136 nan 4.420 nan 0.000 0.274 278 P C -0.286 176.991 177.300 -0.038 0.000 1.231 278 P CA -0.043 62.977 63.100 -0.133 0.000 0.790 278 P CB 0.482 32.071 31.700 -0.184 0.000 0.951 279 H N -0.091 118.929 119.070 -0.082 0.000 2.848 279 H HA 0.139 4.691 4.556 -0.007 0.000 0.317 279 H C 0.103 175.414 175.328 -0.029 0.000 1.046 279 H CA -0.901 55.120 56.048 -0.044 0.000 1.470 279 H CB 0.658 30.405 29.762 -0.024 0.000 1.483 279 H HN 0.127 nan 8.280 nan 0.000 0.548 280 V N 6.521 126.493 119.914 0.097 0.000 2.521 280 V HA -0.059 4.057 4.120 -0.006 0.000 0.286 280 V C 0.539 176.681 176.094 0.079 0.000 1.034 280 V CA 0.110 62.475 62.300 0.109 0.000 1.045 280 V CB 0.333 32.239 31.823 0.138 0.000 0.974 280 V HN 0.540 nan 8.190 nan 0.000 0.480 281 L N 7.087 128.358 121.223 0.079 0.000 2.259 281 L HA 0.570 4.906 4.340 -0.006 0.000 0.288 281 L C -0.263 176.640 176.870 0.055 0.000 1.051 281 L CA 0.131 55.007 54.840 0.060 0.000 0.824 281 L CB 0.739 42.830 42.059 0.053 0.000 1.206 281 L HN 0.573 nan 8.230 nan 0.000 0.429 282 I N 1.921 122.522 120.570 0.053 0.000 2.545 282 I HA 0.364 4.530 4.170 -0.006 0.000 0.292 282 I C -0.192 175.956 176.117 0.051 0.000 1.040 282 I CA -0.105 61.227 61.300 0.053 0.000 1.068 282 I CB 2.071 40.109 38.000 0.064 0.000 1.251 282 I HN 0.442 nan 8.210 nan 0.000 0.424 283 S N 6.472 122.198 115.700 0.043 0.000 2.562 283 S HA 0.389 4.855 4.470 -0.006 0.000 0.275 283 S C -0.128 174.493 174.600 0.036 0.000 1.281 283 S CA -0.600 57.619 58.200 0.032 0.000 1.045 283 S CB 1.057 64.266 63.200 0.015 0.000 0.962 283 S HN 0.589 nan 8.310 nan 0.000 0.503 284 R N 3.174 123.689 120.500 0.024 0.000 2.491 284 R HA 0.166 4.502 4.340 -0.006 0.000 0.283 284 R C -2.328 173.904 176.300 -0.113 0.000 1.072 284 R CA -1.360 54.738 56.100 -0.003 0.000 1.048 284 R CB 0.087 30.385 30.300 -0.002 0.000 0.983 284 R HN 0.363 nan 8.270 nan 0.000 0.450 285 P HA -0.018 nan 4.420 nan 0.000 0.266 285 P C 0.064 177.220 177.300 -0.239 0.000 1.195 285 P CA 0.037 63.002 63.100 -0.225 0.000 0.768 285 P CB 0.990 32.520 31.700 -0.284 0.000 0.838 286 S N 1.723 117.339 115.700 -0.140 0.000 2.368 286 S HA -0.130 4.336 4.470 -0.006 0.000 0.226 286 S C 1.258 175.779 174.600 -0.131 0.000 1.044 286 S CA 1.516 59.650 58.200 -0.110 0.000 1.062 286 S CB -0.591 62.568 63.200 -0.068 0.000 0.931 286 S HN 0.825 nan 8.310 nan 0.000 0.440 287 A N 2.106 124.845 122.820 -0.136 0.000 2.287 287 A HA 0.547 4.863 4.320 -0.006 0.000 0.273 287 A C -2.528 174.941 177.584 -0.191 0.000 1.091 287 A CA -1.500 50.464 52.037 -0.122 0.000 0.817 287 A CB -0.445 18.507 19.000 -0.080 0.000 1.069 287 A HN 0.145 nan 8.150 nan 0.000 0.492 288 P HA 0.207 nan 4.420 nan 0.000 0.268 288 P C -0.581 176.667 177.300 -0.088 0.000 1.205 288 P CA 0.116 63.153 63.100 -0.106 0.000 0.771 288 P CB 0.084 31.778 31.700 -0.010 0.000 0.858 289 F N 1.080 121.037 119.950 0.013 0.000 2.646 289 F HA 0.079 4.602 4.527 -0.007 0.000 0.363 289 F C 1.673 177.477 175.800 0.006 0.000 1.143 289 F CA 0.951 58.957 58.000 0.010 0.000 1.356 289 F CB -0.262 38.748 39.000 0.016 0.000 1.055 289 F HN 0.252 nan 8.300 nan 0.000 0.606 290 T N -1.375 113.312 114.554 0.223 0.000 2.916 290 T HA 0.293 4.639 4.350 -0.006 0.000 0.292 290 T C 0.798 175.565 174.700 0.111 0.000 1.064 290 T CA -0.657 61.514 62.100 0.119 0.000 1.011 290 T CB 1.676 70.585 68.868 0.068 0.000 1.152 290 T HN 0.720 nan 8.240 nan 0.000 0.510 291 E N 0.730 120.964 120.200 0.057 0.000 2.065 291 E HA -0.246 4.100 4.350 -0.006 0.000 0.201 291 E C 2.192 178.814 176.600 0.037 0.000 1.016 291 E CA 1.814 58.232 56.400 0.030 0.000 0.818 291 E CB -0.612 29.095 29.700 0.011 0.000 0.749 291 E HN 0.774 nan 8.360 nan 0.000 0.453 292 A N 0.790 123.633 122.820 0.038 0.000 1.877 292 A HA -0.205 4.111 4.320 -0.006 0.000 0.216 292 A C 2.399 180.020 177.584 0.061 0.000 1.186 292 A CA 2.331 54.388 52.037 0.033 0.000 0.620 292 A CB -0.894 18.119 19.000 0.021 0.000 0.822 292 A HN 0.495 nan 8.150 nan 0.000 0.443 293 S N -0.801 114.960 115.700 0.100 0.000 2.423 293 S HA -0.149 4.317 4.470 -0.006 0.000 0.231 293 S C 2.019 176.774 174.600 0.257 0.000 1.014 293 S CA 1.539 59.828 58.200 0.149 0.000 0.965 293 S CB -0.516 62.761 63.200 0.128 0.000 0.785 293 S HN 0.579 nan 8.310 nan 0.000 0.495 294 M N 0.386 120.130 119.600 0.241 0.000 2.156 294 M HA 0.059 4.536 4.480 -0.006 0.000 0.264 294 M C 1.854 178.145 176.300 -0.016 0.000 1.067 294 M CA 1.399 56.736 55.300 0.063 0.000 1.131 294 M CB -0.181 32.318 32.600 -0.169 0.000 1.368 294 M HN 0.219 nan 8.290 nan 0.000 0.416 295 M N -0.138 119.467 119.600 0.009 0.000 2.296 295 M HA -0.124 4.352 4.480 -0.006 0.000 0.265 295 M C 2.049 178.362 176.300 0.022 0.000 1.064 295 M CA 1.264 56.568 55.300 0.007 0.000 1.109 295 M CB -1.067 31.539 32.600 0.010 0.000 1.396 295 M HN 0.393 nan 8.290 nan 0.000 0.430 296 M N -0.366 119.262 119.600 0.046 0.000 2.099 296 M HA -0.106 4.370 4.480 -0.006 0.000 0.262 296 M C 2.264 178.620 176.300 0.094 0.000 1.067 296 M CA 1.429 56.765 55.300 0.060 0.000 1.124 296 M CB -1.049 31.593 32.600 0.070 0.000 1.353 296 M HN 0.202 nan 8.290 nan 0.000 0.410 297 S N 0.919 116.682 115.700 0.104 0.000 2.368 297 S HA -0.061 4.405 4.470 -0.006 0.000 0.225 297 S C 2.026 176.652 174.600 0.042 0.000 1.030 297 S CA 1.037 59.298 58.200 0.103 0.000 0.999 297 S CB -0.367 62.941 63.200 0.179 0.000 0.844 297 S HN 0.407 nan 8.310 nan 0.000 0.459 298 L N 1.347 122.556 121.223 -0.023 0.000 2.056 298 L HA -0.114 4.222 4.340 -0.006 0.000 0.207 298 L C 2.964 179.877 176.870 0.072 0.000 1.078 298 L CA 1.596 56.407 54.840 -0.049 0.000 0.749 298 L CB -1.303 40.692 42.059 -0.107 0.000 0.901 298 L HN 0.492 nan 8.230 nan 0.000 0.433 299 T N -2.842 111.771 114.554 0.099 0.000 2.777 299 T HA -0.159 4.187 4.350 -0.006 0.000 0.266 299 T C 1.834 176.704 174.700 0.284 0.000 1.040 299 T CA 0.785 62.983 62.100 0.163 0.000 1.141 299 T CB -0.187 68.724 68.868 0.071 0.000 0.868 299 T HN 0.238 nan 8.240 nan 0.000 0.444 300 K N 0.632 121.205 120.400 0.289 0.000 2.057 300 K HA 0.049 4.365 4.320 -0.006 0.000 0.207 300 K C 2.254 178.920 176.600 0.109 0.000 1.049 300 K CA 1.189 57.621 56.287 0.241 0.000 0.931 300 K CB -0.476 32.132 32.500 0.179 0.000 0.714 300 K HN 0.215 nan 8.250 nan 0.000 0.440 301 L N 1.343 122.631 121.223 0.109 0.000 1.989 301 L HA -0.171 4.165 4.340 -0.006 0.000 0.211 301 L C 2.281 179.216 176.870 0.108 0.000 1.071 301 L CA 2.009 56.907 54.840 0.097 0.000 0.749 301 L CB -0.743 41.378 42.059 0.103 0.000 0.890 301 L HN 0.136 nan 8.230 nan 0.000 0.431 302 A N -0.982 121.922 122.820 0.141 0.000 1.908 302 A HA -0.297 4.019 4.320 -0.006 0.000 0.218 302 A C 2.219 179.850 177.584 0.079 0.000 1.181 302 A CA 2.007 54.140 52.037 0.161 0.000 0.627 302 A CB -1.071 18.071 19.000 0.235 0.000 0.818 302 A HN 0.675 nan 8.150 nan 0.000 0.445 303 D N -0.717 119.718 120.400 0.057 0.000 2.117 303 D HA -0.168 4.468 4.640 -0.006 0.000 0.197 303 D C 1.814 178.058 176.300 -0.093 0.000 0.987 303 D CA 1.465 55.442 54.000 -0.039 0.000 0.829 303 D CB 0.018 40.753 40.800 -0.109 0.000 0.961 303 D HN 0.210 nan 8.370 nan 0.000 0.460 304 K N 0.894 121.253 120.400 -0.068 0.000 2.097 304 K HA -0.036 4.280 4.320 -0.006 0.000 0.205 304 K C 2.136 178.692 176.600 -0.073 0.000 1.050 304 K CA 0.787 57.018 56.287 -0.092 0.000 0.938 304 K CB -0.125 32.364 32.500 -0.018 0.000 0.718 304 K HN 0.239 nan 8.250 nan 0.000 0.442 305 E N -0.051 120.176 120.200 0.045 0.000 2.150 305 E HA -0.105 4.242 4.350 -0.006 0.000 0.193 305 E C 1.865 178.505 176.600 0.067 0.000 0.985 305 E CA 0.667 57.137 56.400 0.116 0.000 0.814 305 E CB -0.035 29.741 29.700 0.126 0.000 0.752 305 E HN 0.179 nan 8.360 nan 0.000 0.466 306 L N 0.498 121.731 121.223 0.016 0.000 2.079 306 L HA -0.200 4.136 4.340 -0.006 0.000 0.210 306 L C 2.417 179.272 176.870 -0.025 0.000 1.081 306 L CA 0.733 55.570 54.840 -0.005 0.000 0.752 306 L CB -0.343 41.656 42.059 -0.101 0.000 0.896 306 L HN 0.059 nan 8.230 nan 0.000 0.433 307 V N -0.887 118.961 119.914 -0.110 0.000 2.343 307 V HA -0.308 3.809 4.120 -0.006 0.000 0.247 307 V C 2.463 178.503 176.094 -0.090 0.000 1.051 307 V CA 1.696 63.906 62.300 -0.150 0.000 1.036 307 V CB -0.797 30.858 31.823 -0.280 0.000 0.654 307 V HN 0.476 nan 8.190 nan 0.000 0.451 308 H N -1.118 117.980 119.070 0.047 0.000 2.462 308 H HA -0.021 4.531 4.556 -0.006 0.000 0.292 308 H C 2.152 177.552 175.328 0.120 0.000 1.049 308 H CA 1.663 57.755 56.048 0.072 0.000 1.334 308 H CB -0.234 29.564 29.762 0.059 0.000 1.404 308 H HN 0.405 nan 8.280 nan 0.000 0.544 309 M N 0.490 120.219 119.600 0.215 0.000 2.117 309 M HA -0.124 4.352 4.480 -0.006 0.000 0.262 309 M C 1.867 178.355 176.300 0.314 0.000 1.065 309 M CA 1.457 56.911 55.300 0.256 0.000 1.114 309 M CB -0.076 32.632 32.600 0.181 0.000 1.361 309 M HN 0.086 nan 8.290 nan 0.000 0.408 310 I N -0.395 120.279 120.570 0.173 0.000 2.315 310 I HA -0.252 3.914 4.170 -0.006 0.000 0.248 310 I C 2.285 178.455 176.117 0.088 0.000 1.117 310 I CA 1.060 62.425 61.300 0.108 0.000 1.404 310 I CB -0.347 37.699 38.000 0.077 0.000 1.071 310 I HN 0.284 nan 8.210 nan 0.000 0.419 311 S N 0.044 115.822 115.700 0.130 0.000 2.356 311 S HA -0.240 4.227 4.470 -0.006 0.000 0.223 311 S C 1.565 176.230 174.600 0.109 0.000 1.032 311 S CA 1.429 59.698 58.200 0.115 0.000 1.005 311 S CB -0.533 62.759 63.200 0.153 0.000 0.867 311 S HN 0.628 nan 8.310 nan 0.000 0.449 312 W N 2.816 124.102 121.300 -0.024 0.000 2.317 312 W HA -0.235 4.422 4.660 -0.006 0.000 0.318 312 W C 2.422 178.847 176.519 -0.157 0.000 1.227 312 W CA 1.608 58.915 57.345 -0.064 0.000 1.269 312 W CB -0.904 28.529 29.460 -0.045 0.000 1.155 312 W HN 0.235 nan 8.180 nan 0.000 0.484 313 A N 0.859 123.424 122.820 -0.426 0.000 1.917 313 A HA -0.276 4.040 4.320 -0.006 0.000 0.219 313 A C 1.968 179.018 177.584 -0.890 0.000 1.182 313 A CA 2.272 53.668 52.037 -1.069 0.000 0.633 313 A CB -0.916 17.488 19.000 -0.994 0.000 0.819 313 A HN 0.458 nan 8.150 nan 0.000 0.448 314 K N -0.475 119.706 120.400 -0.365 0.000 2.360 314 K HA -0.102 4.214 4.320 -0.006 0.000 0.201 314 K C 1.487 178.031 176.600 -0.092 0.000 1.046 314 K CA 1.331 57.585 56.287 -0.056 0.000 0.945 314 K CB -0.093 32.428 32.500 0.035 0.000 0.750 314 K HN 0.466 nan 8.250 nan 0.000 0.464 315 K N 0.417 120.687 120.400 -0.217 0.000 2.379 315 K HA 0.157 4.473 4.320 -0.006 0.000 0.194 315 K C 0.348 176.806 176.600 -0.238 0.000 1.031 315 K CA -0.019 56.163 56.287 -0.175 0.000 1.037 315 K CB 0.371 32.792 32.500 -0.131 0.000 0.824 315 K HN 0.046 nan 8.250 nan 0.000 0.516 316 I N 3.479 123.818 120.570 -0.385 0.000 2.598 316 I HA 0.030 4.196 4.170 -0.006 0.000 0.284 316 I C -2.226 173.803 176.117 -0.147 0.000 1.140 316 I CA -2.140 58.955 61.300 -0.343 0.000 1.420 316 I CB 0.318 38.020 38.000 -0.498 0.000 1.387 316 I HN -0.248 nan 8.210 nan 0.000 0.553 317 P HA -0.046 nan 4.420 nan 0.000 0.255 317 P C 0.811 178.082 177.300 -0.048 0.000 1.173 317 P CA 0.938 63.990 63.100 -0.079 0.000 0.780 317 P CB 0.250 31.892 31.700 -0.097 0.000 0.758 318 G N 2.971 111.760 108.800 -0.017 0.000 2.195 318 G HA2 -0.374 3.582 3.960 -0.006 0.000 0.246 318 G HA3 -0.374 3.582 3.960 -0.006 0.000 0.246 318 G C 0.793 175.700 174.900 0.012 0.000 0.984 318 G CA 0.119 45.214 45.100 -0.009 0.000 0.633 318 G HN 0.485 nan 8.290 nan 0.000 0.525 319 F N 2.200 122.085 119.950 -0.108 0.000 2.095 319 F HA -0.061 4.462 4.527 -0.006 0.000 0.298 319 F C 2.712 178.468 175.800 -0.073 0.000 1.104 319 F CA 3.161 61.099 58.000 -0.104 0.000 1.232 319 F CB -0.297 38.610 39.000 -0.156 0.000 0.987 319 F HN 0.487 nan 8.300 nan 0.000 0.475 320 V N -2.056 117.881 119.914 0.038 0.000 2.913 320 V HA -0.164 3.952 4.120 -0.006 0.000 0.260 320 V C 1.659 177.682 176.094 -0.117 0.000 1.098 320 V CA 1.923 64.193 62.300 -0.050 0.000 1.121 320 V CB -1.024 30.820 31.823 0.036 0.000 0.714 320 V HN 0.438 nan 8.190 nan 0.000 0.487 321 E N 0.407 120.546 120.200 -0.102 0.000 2.427 321 E HA 0.182 4.528 4.350 -0.006 0.000 0.196 321 E C 0.734 177.258 176.600 -0.127 0.000 1.028 321 E CA -0.044 56.301 56.400 -0.091 0.000 0.864 321 E CB 0.009 29.677 29.700 -0.054 0.000 0.813 321 E HN 0.630 nan 8.360 nan 0.000 0.514 322 L N 0.916 122.016 121.223 -0.205 0.000 2.479 322 L HA 0.102 4.438 4.340 -0.006 0.000 0.248 322 L C 0.847 177.593 176.870 -0.208 0.000 1.205 322 L CA -0.615 54.096 54.840 -0.215 0.000 0.817 322 L CB 0.518 42.383 42.059 -0.323 0.000 1.162 322 L HN 0.003 nan 8.230 nan 0.000 0.486 323 S N 0.076 115.676 115.700 -0.167 0.000 2.592 323 S HA 0.109 4.575 4.470 -0.006 0.000 0.271 323 S C 0.765 175.266 174.600 -0.165 0.000 1.326 323 S CA -0.698 57.400 58.200 -0.170 0.000 1.024 323 S CB 1.111 64.223 63.200 -0.147 0.000 0.921 323 S HN 0.565 nan 8.310 nan 0.000 0.527 324 L N 1.542 122.652 121.223 -0.189 0.000 2.081 324 L HA -0.043 4.294 4.340 -0.006 0.000 0.212 324 L C 1.773 178.715 176.870 0.120 0.000 1.080 324 L CA 1.946 56.737 54.840 -0.081 0.000 0.754 324 L CB -0.807 41.195 42.059 -0.094 0.000 0.893 324 L HN 0.762 nan 8.230 nan 0.000 0.433 325 F N -0.108 119.812 119.950 -0.049 0.000 2.186 325 F HA -0.145 4.379 4.527 -0.007 0.000 0.299 325 F C 2.347 178.126 175.800 -0.036 0.000 1.090 325 F CA 1.007 58.989 58.000 -0.029 0.000 1.307 325 F CB -1.204 37.785 39.000 -0.019 0.000 1.019 325 F HN 0.221 nan 8.300 nan 0.000 0.489 326 D N -0.370 120.100 120.400 0.117 0.000 2.149 326 D HA -0.110 4.526 4.640 -0.006 0.000 0.201 326 D C 2.267 178.558 176.300 -0.016 0.000 0.972 326 D CA 0.789 54.805 54.000 0.027 0.000 0.835 326 D CB -0.365 40.412 40.800 -0.038 0.000 0.966 326 D HN 0.330 nan 8.370 nan 0.000 0.476 327 Q N 0.207 119.940 119.800 -0.112 0.000 2.061 327 Q HA -0.106 4.230 4.340 -0.006 0.000 0.204 327 Q C 2.342 178.433 176.000 0.152 0.000 0.984 327 Q CA 0.997 56.718 55.803 -0.136 0.000 0.846 327 Q CB -0.063 28.518 28.738 -0.262 0.000 0.902 327 Q HN 0.137 nan 8.270 nan 0.000 0.421 328 V N 0.994 120.986 119.914 0.130 0.000 2.343 328 V HA -0.281 3.836 4.120 -0.006 0.000 0.247 328 V C 2.167 178.330 176.094 0.115 0.000 1.051 328 V CA 1.907 64.288 62.300 0.135 0.000 1.036 328 V CB -0.477 31.416 31.823 0.116 0.000 0.654 328 V HN 0.308 nan 8.190 nan 0.000 0.451 329 R N -0.579 119.976 120.500 0.091 0.000 2.115 329 R HA -0.007 4.329 4.340 -0.006 0.000 0.226 329 R C 2.238 178.603 176.300 0.108 0.000 1.100 329 R CA 1.020 57.161 56.100 0.069 0.000 0.980 329 R CB -0.301 30.022 30.300 0.039 0.000 0.875 329 R HN 0.436 nan 8.270 nan 0.000 0.445 330 L N 0.422 121.733 121.223 0.148 0.000 2.027 330 L HA -0.166 4.170 4.340 -0.006 0.000 0.206 330 L C 2.320 179.321 176.870 0.219 0.000 1.074 330 L CA 1.224 56.176 54.840 0.186 0.000 0.745 330 L CB -0.426 41.788 42.059 0.258 0.000 0.898 330 L HN 0.183 nan 8.230 nan 0.000 0.433 331 L N -0.428 120.948 121.223 0.255 0.000 2.056 331 L HA -0.193 4.143 4.340 -0.006 0.000 0.207 331 L C 2.554 179.611 176.870 0.312 0.000 1.078 331 L CA 1.263 56.263 54.840 0.267 0.000 0.749 331 L CB -0.438 41.766 42.059 0.240 0.000 0.901 331 L HN 0.286 nan 8.230 nan 0.000 0.433 332 E N -0.785 119.561 120.200 0.243 0.000 2.110 332 E HA -0.214 4.132 4.350 -0.006 0.000 0.193 332 E C 2.308 179.114 176.600 0.342 0.000 0.988 332 E CA 1.429 58.000 56.400 0.286 0.000 0.804 332 E CB -0.072 29.698 29.700 0.117 0.000 0.745 332 E HN 0.322 nan 8.360 nan 0.000 0.458 333 S N 0.294 116.112 115.700 0.198 0.000 2.414 333 S HA -0.095 4.372 4.470 -0.006 0.000 0.227 333 S C 2.136 176.774 174.600 0.063 0.000 1.022 333 S CA 1.142 59.409 58.200 0.111 0.000 0.958 333 S CB -0.066 63.181 63.200 0.079 0.000 0.797 333 S HN 0.547 nan 8.310 nan 0.000 0.493 334 C N 1.484 120.855 119.300 0.119 0.000 3.228 334 C HA 0.449 4.905 4.460 -0.006 0.000 0.290 334 C C 2.489 177.514 174.990 0.058 0.000 1.301 334 C CA -0.250 58.804 59.018 0.059 0.000 1.703 334 C CB -1.681 26.127 27.740 0.113 0.000 2.141 334 C HN 0.831 nan 8.230 nan 0.000 0.656 335 W N 2.036 123.382 121.300 0.078 0.000 2.290 335 W HA -0.310 4.346 4.660 -0.007 0.000 0.323 335 W C 1.966 178.517 176.519 0.054 0.000 1.260 335 W CA 1.804 59.191 57.345 0.070 0.000 1.266 335 W CB -1.461 28.041 29.460 0.070 0.000 1.149 335 W HN 0.357 nan 8.180 nan 0.000 0.482 336 M N 1.916 121.067 119.600 -0.748 0.000 2.175 336 M HA -0.118 4.358 4.480 -0.006 0.000 0.264 336 M C 2.141 178.298 176.300 -0.239 0.000 1.063 336 M CA 2.075 56.982 55.300 -0.656 0.000 1.119 336 M CB -0.754 31.195 32.600 -1.085 0.000 1.377 336 M HN 0.094 nan 8.290 nan 0.000 0.415 337 E N -1.046 119.035 120.200 -0.198 0.000 2.058 337 E HA -0.185 4.161 4.350 -0.006 0.000 0.194 337 E C 1.954 178.538 176.600 -0.027 0.000 0.997 337 E CA 1.702 58.058 56.400 -0.074 0.000 0.801 337 E CB -0.305 29.373 29.700 -0.036 0.000 0.746 337 E HN 0.376 nan 8.360 nan 0.000 0.450 338 V N 1.569 121.478 119.914 -0.009 0.000 2.295 338 V HA -0.258 3.858 4.120 -0.006 0.000 0.246 338 V C 2.367 178.434 176.094 -0.045 0.000 1.049 338 V CA 1.441 63.720 62.300 -0.035 0.000 1.024 338 V CB -0.466 31.342 31.823 -0.024 0.000 0.648 338 V HN 0.268 nan 8.190 nan 0.000 0.447 339 L N -1.102 120.133 121.223 0.019 0.000 2.013 339 L HA -0.286 4.050 4.340 -0.006 0.000 0.212 339 L C 2.571 179.444 176.870 0.005 0.000 1.073 339 L CA 2.016 56.882 54.840 0.043 0.000 0.753 339 L CB -0.500 41.646 42.059 0.145 0.000 0.890 339 L HN 0.320 nan 8.230 nan 0.000 0.432 340 M N -1.539 118.059 119.600 -0.005 0.000 2.213 340 M HA -0.244 4.232 4.480 -0.006 0.000 0.263 340 M C 2.286 178.574 176.300 -0.020 0.000 1.062 340 M CA 1.572 56.857 55.300 -0.024 0.000 1.105 340 M CB -0.220 32.374 32.600 -0.010 0.000 1.385 340 M HN 0.255 nan 8.290 nan 0.000 0.417 341 M N 0.380 119.980 119.600 0.000 0.000 2.175 341 M HA -0.005 4.471 4.480 -0.006 0.000 0.264 341 M C 1.942 178.293 176.300 0.085 0.000 1.063 341 M CA 1.722 57.032 55.300 0.018 0.000 1.119 341 M CB -0.883 31.714 32.600 -0.006 0.000 1.377 341 M HN 0.204 nan 8.290 nan 0.000 0.415 342 G N 0.074 108.916 108.800 0.071 0.000 2.402 342 G HA2 -0.186 3.770 3.960 -0.006 0.000 0.216 342 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.216 342 G C 1.412 176.308 174.900 -0.007 0.000 1.162 342 G CA 1.039 46.208 45.100 0.115 0.000 0.777 342 G HN 0.498 nan 8.290 nan 0.000 0.539 343 L N 0.596 121.756 121.223 -0.105 0.000 1.989 343 L HA -0.014 4.323 4.340 -0.006 0.000 0.211 343 L C 2.860 179.596 176.870 -0.223 0.000 1.071 343 L CA 1.949 56.635 54.840 -0.256 0.000 0.749 343 L CB -0.492 41.322 42.059 -0.407 0.000 0.890 343 L HN 0.257 nan 8.230 nan 0.000 0.431 344 M N -1.809 117.712 119.600 -0.132 0.000 2.108 344 M HA -0.293 4.184 4.480 -0.006 0.000 0.261 344 M C 2.252 178.504 176.300 -0.080 0.000 1.066 344 M CA 2.434 57.685 55.300 -0.081 0.000 1.107 344 M CB -0.863 31.737 32.600 -0.001 0.000 1.356 344 M HN 0.620 nan 8.290 nan 0.000 0.406 345 W N 1.659 122.778 121.300 -0.303 0.000 2.355 345 W HA -0.186 4.472 4.660 -0.004 0.000 0.309 345 W C 2.060 178.386 176.519 -0.321 0.000 1.206 345 W CA 1.337 58.430 57.345 -0.420 0.000 1.284 345 W CB -0.282 28.668 29.460 -0.849 0.000 1.145 345 W HN 0.153 nan 8.180 nan 0.000 0.502 346 R N 0.112 120.386 120.500 -0.377 0.000 2.152 346 R HA -0.099 4.237 4.340 -0.006 0.000 0.232 346 R C 2.135 178.177 176.300 -0.430 0.000 1.117 346 R CA 1.670 57.505 56.100 -0.443 0.000 0.981 346 R CB -0.403 29.703 30.300 -0.325 0.000 0.870 346 R HN 0.045 nan 8.270 nan 0.000 0.451 347 S N 0.558 116.052 115.700 -0.342 0.000 2.548 347 S HA 0.077 4.544 4.470 -0.006 0.000 0.215 347 S C 1.631 176.141 174.600 -0.150 0.000 0.976 347 S CA -0.134 57.909 58.200 -0.261 0.000 0.908 347 S CB 0.128 63.185 63.200 -0.238 0.000 0.781 347 S HN 0.242 nan 8.310 nan 0.000 0.519 348 I N 2.208 122.645 120.570 -0.222 0.000 2.194 348 I HA -0.237 3.929 4.170 -0.006 0.000 0.246 348 I C 0.463 176.515 176.117 -0.107 0.000 1.093 348 I CA 1.443 62.646 61.300 -0.161 0.000 1.355 348 I CB 0.075 37.911 38.000 -0.272 0.000 1.046 348 I HN 0.148 nan 8.210 nan 0.000 0.413 349 D N -0.203 120.143 120.400 -0.089 0.000 2.538 349 D HA 0.095 4.731 4.640 -0.006 0.000 0.234 349 D C -0.486 175.729 176.300 -0.141 0.000 1.191 349 D CA 0.326 54.272 54.000 -0.089 0.000 0.828 349 D CB -0.098 40.617 40.800 -0.143 0.000 0.981 349 D HN 0.465 nan 8.370 nan 0.000 0.490 350 H N -0.149 118.842 119.070 -0.132 0.000 2.600 350 H HA 0.182 4.735 4.556 -0.003 0.000 0.224 350 H C -2.381 172.899 175.328 -0.080 0.000 1.413 350 H CA -1.341 54.646 56.048 -0.102 0.000 1.401 350 H CB 0.674 30.368 29.762 -0.113 0.000 1.772 350 H HN -0.023 nan 8.280 nan 0.000 0.528 351 P HA -0.014 nan 4.420 nan 0.000 0.264 351 P C 1.255 178.560 177.300 0.009 0.000 1.179 351 P CA 1.753 64.853 63.100 -0.000 0.000 0.763 351 P CB 1.021 32.712 31.700 -0.015 0.000 0.806 352 G N 2.116 110.919 108.800 0.006 0.000 2.304 352 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.252 352 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.252 352 G C 0.096 174.998 174.900 0.004 0.000 1.014 352 G CA 0.347 45.453 45.100 0.010 0.000 0.619 352 G HN 0.624 nan 8.290 nan 0.000 0.525 353 K N -0.257 120.142 120.400 -0.000 0.000 2.208 353 K HA 0.764 5.081 4.320 -0.006 0.000 0.247 353 K C -0.505 176.028 176.600 -0.112 0.000 0.953 353 K CA -0.807 55.464 56.287 -0.027 0.000 0.837 353 K CB 1.968 34.477 32.500 0.015 0.000 1.131 353 K HN 0.107 nan 8.250 nan 0.000 0.431 354 L N 3.637 124.757 121.223 -0.172 0.000 2.318 354 L HA 0.418 4.754 4.340 -0.006 0.000 0.277 354 L C -0.408 176.279 176.870 -0.305 0.000 1.008 354 L CA -0.513 54.122 54.840 -0.343 0.000 0.846 354 L CB 1.008 42.760 42.059 -0.513 0.000 1.220 354 L HN 0.494 nan 8.230 nan 0.000 0.423 355 I N 3.542 123.898 120.570 -0.356 0.000 2.224 355 I HA 0.027 4.193 4.170 -0.006 0.000 0.293 355 I C 0.716 176.664 176.117 -0.282 0.000 1.155 355 I CA -0.077 61.052 61.300 -0.284 0.000 1.297 355 I CB 0.097 37.873 38.000 -0.373 0.000 1.487 355 I HN 0.608 nan 8.210 nan 0.000 0.564 356 F N 3.522 123.364 119.950 -0.180 0.000 2.216 356 F HA -0.045 4.477 4.527 -0.007 0.000 0.300 356 F C 1.439 177.155 175.800 -0.140 0.000 1.085 356 F CA 0.894 58.808 58.000 -0.143 0.000 1.326 356 F CB 0.090 39.025 39.000 -0.108 0.000 1.027 356 F HN 0.488 nan 8.300 nan 0.000 0.497 357 A N -2.082 120.759 122.820 0.035 0.000 2.601 357 A HA 0.466 4.782 4.320 -0.006 0.000 0.291 357 A C -2.069 175.482 177.584 -0.055 0.000 1.075 357 A CA -1.072 50.937 52.037 -0.048 0.000 0.671 357 A CB 0.162 19.176 19.000 0.023 0.000 1.277 357 A HN -0.164 nan 8.150 nan 0.000 0.417 358 P HA -0.195 nan 4.420 nan 0.000 0.218 358 P C 0.467 177.764 177.300 -0.005 0.000 1.154 358 P CA 2.347 65.433 63.100 -0.024 0.000 0.872 358 P CB 0.296 32.012 31.700 0.027 0.000 0.790 359 D N -2.541 117.869 120.400 0.017 0.000 2.462 359 D HA 0.088 4.724 4.640 -0.006 0.000 0.221 359 D C -0.327 176.009 176.300 0.060 0.000 1.173 359 D CA -0.143 53.876 54.000 0.032 0.000 0.831 359 D CB -0.299 40.519 40.800 0.030 0.000 1.001 359 D HN -0.111 nan 8.370 nan 0.000 0.499 360 L N 1.514 122.781 121.223 0.074 0.000 2.637 360 L HA 0.411 4.747 4.340 -0.006 0.000 0.241 360 L C -1.360 175.594 176.870 0.140 0.000 1.398 360 L CA -0.651 54.269 54.840 0.134 0.000 0.895 360 L CB 1.057 43.198 42.059 0.136 0.000 1.183 360 L HN -0.220 nan 8.230 nan 0.000 0.497 361 V N 3.848 123.827 119.914 0.107 0.000 2.364 361 V HA 0.395 4.512 4.120 -0.006 0.000 0.272 361 V C 0.227 176.389 176.094 0.114 0.000 1.036 361 V CA -0.363 61.979 62.300 0.070 0.000 0.880 361 V CB 1.226 33.061 31.823 0.021 0.000 0.991 361 V HN 0.357 nan 8.190 nan 0.000 0.460 362 L N 4.251 125.534 121.223 0.101 0.000 2.334 362 L HA 0.652 4.988 4.340 -0.006 0.000 0.276 362 L C -0.257 176.639 176.870 0.044 0.000 1.014 362 L CA -0.762 54.128 54.840 0.082 0.000 0.815 362 L CB 1.860 43.931 42.059 0.020 0.000 1.268 362 L HN 0.481 nan 8.230 nan 0.000 0.428 363 D N 0.611 121.061 120.400 0.084 0.000 2.340 363 D HA 0.154 4.790 4.640 -0.006 0.000 0.251 363 D C 0.734 177.105 176.300 0.119 0.000 1.080 363 D CA -0.490 53.556 54.000 0.076 0.000 0.971 363 D CB 1.930 42.781 40.800 0.084 0.000 1.137 363 D HN 0.449 nan 8.370 nan 0.000 0.475 364 R N 0.610 121.180 120.500 0.117 0.000 2.152 364 R HA -0.153 4.183 4.340 -0.006 0.000 0.232 364 R C 1.180 177.589 176.300 0.182 0.000 1.117 364 R CA 1.729 57.946 56.100 0.195 0.000 0.981 364 R CB 0.031 30.410 30.300 0.133 0.000 0.870 364 R HN 0.447 nan 8.270 nan 0.000 0.451 365 D N 0.318 120.790 120.400 0.122 0.000 2.084 365 D HA -0.223 4.413 4.640 -0.006 0.000 0.194 365 D C 1.256 177.612 176.300 0.094 0.000 0.990 365 D CA 1.589 55.644 54.000 0.091 0.000 0.826 365 D CB -0.669 40.176 40.800 0.075 0.000 0.971 365 D HN 0.412 nan 8.370 nan 0.000 0.453 366 E N 0.287 120.561 120.200 0.124 0.000 2.273 366 E HA -0.095 4.251 4.350 -0.006 0.000 0.198 366 E C 2.093 178.724 176.600 0.052 0.000 1.002 366 E CA 0.959 57.429 56.400 0.116 0.000 0.828 366 E CB -0.470 29.322 29.700 0.152 0.000 0.747 366 E HN 0.547 nan 8.360 nan 0.000 0.491 367 G N 0.880 109.731 108.800 0.085 0.000 2.708 367 G HA2 -0.195 3.762 3.960 -0.006 0.000 0.210 367 G HA3 -0.195 3.762 3.960 -0.006 0.000 0.210 367 G C 1.360 176.140 174.900 -0.199 0.000 1.141 367 G CA 0.153 45.140 45.100 -0.187 0.000 0.788 367 G HN 0.006 nan 8.290 nan 0.000 0.531 368 K N 0.447 120.806 120.400 -0.069 0.000 2.186 368 K HA -0.015 4.301 4.320 -0.006 0.000 0.202 368 K C 2.528 179.102 176.600 -0.044 0.000 1.052 368 K CA 0.921 57.176 56.287 -0.052 0.000 0.965 368 K CB -0.766 31.728 32.500 -0.009 0.000 0.746 368 K HN 0.529 nan 8.250 nan 0.000 0.457 369 C N 0.172 119.456 119.300 -0.027 0.000 2.466 369 C HA 0.122 4.578 4.460 -0.006 0.000 0.283 369 C C 0.934 175.907 174.990 -0.028 0.000 1.472 369 C CA -0.680 58.335 59.018 -0.005 0.000 1.765 369 C CB -1.226 26.538 27.740 0.041 0.000 1.724 369 C HN -0.114 nan 8.230 nan 0.000 0.560 370 V N 1.740 121.609 119.914 -0.075 0.000 2.376 370 V HA 0.317 4.433 4.120 -0.006 0.000 0.287 370 V C -0.185 175.880 176.094 -0.048 0.000 1.015 370 V CA -0.181 62.081 62.300 -0.064 0.000 0.834 370 V CB 1.261 33.016 31.823 -0.113 0.000 1.001 370 V HN 0.358 nan 8.190 nan 0.000 0.428 371 E N 3.746 123.945 120.200 -0.001 0.000 2.498 371 E HA 0.355 4.701 4.350 -0.006 0.000 0.252 371 E C 1.257 177.908 176.600 0.086 0.000 1.025 371 E CA 1.516 57.923 56.400 0.012 0.000 0.938 371 E CB 0.131 29.831 29.700 0.001 0.000 0.947 371 E HN 1.034 nan 8.360 nan 0.000 0.478 372 G N 4.104 112.920 108.800 0.026 0.000 2.176 372 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.253 372 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.253 372 G C 0.770 175.592 174.900 -0.132 0.000 0.979 372 G CA 0.271 45.400 45.100 0.048 0.000 0.641 372 G HN 0.610 nan 8.290 nan 0.000 0.530 373 I N -0.237 120.145 120.570 -0.313 0.000 3.035 373 I HA 0.183 4.350 4.170 -0.006 0.000 0.271 373 I C 2.481 178.221 176.117 -0.628 0.000 1.190 373 I CA 0.893 61.789 61.300 -0.674 0.000 1.472 373 I CB 0.022 37.526 38.000 -0.826 0.000 1.116 373 I HN 0.263 nan 8.210 nan 0.000 0.443 374 L N 1.299 122.264 121.223 -0.429 0.000 2.043 374 L HA -0.294 4.042 4.340 -0.006 0.000 0.212 374 L C 2.323 179.136 176.870 -0.097 0.000 1.075 374 L CA 2.245 56.935 54.840 -0.250 0.000 0.752 374 L CB -0.634 41.353 42.059 -0.121 0.000 0.891 374 L HN 0.316 nan 8.230 nan 0.000 0.432 375 E N -0.340 119.803 120.200 -0.096 0.000 2.058 375 E HA -0.262 4.085 4.350 -0.006 0.000 0.194 375 E C 2.213 178.812 176.600 -0.002 0.000 0.997 375 E CA 2.036 58.416 56.400 -0.033 0.000 0.801 375 E CB -0.281 29.398 29.700 -0.035 0.000 0.746 375 E HN 0.672 nan 8.360 nan 0.000 0.450 376 I N 0.226 120.769 120.570 -0.045 0.000 2.252 376 I HA -0.231 3.936 4.170 -0.006 0.000 0.245 376 I C 2.021 178.268 176.117 0.218 0.000 1.102 376 I CA 0.652 61.972 61.300 0.033 0.000 1.385 376 I CB -0.294 37.681 38.000 -0.042 0.000 1.064 376 I HN 0.144 nan 8.210 nan 0.000 0.414 377 F N 1.197 121.130 119.950 -0.027 0.000 2.269 377 F HA -0.211 4.313 4.527 -0.006 0.000 0.301 377 F C 2.280 178.082 175.800 0.003 0.000 1.082 377 F CA 0.998 59.003 58.000 0.008 0.000 1.360 377 F CB -0.949 38.059 39.000 0.014 0.000 1.041 377 F HN 0.169 nan 8.300 nan 0.000 0.512 378 D N -0.341 120.174 120.400 0.191 0.000 2.103 378 D HA -0.140 4.496 4.640 -0.006 0.000 0.199 378 D C 2.459 178.809 176.300 0.083 0.000 0.978 378 D CA 1.082 55.147 54.000 0.108 0.000 0.829 378 D CB -0.273 40.569 40.800 0.070 0.000 0.981 378 D HN 0.225 nan 8.370 nan 0.000 0.464 379 M N 0.286 119.936 119.600 0.083 0.000 2.065 379 M HA -0.146 4.330 4.480 -0.006 0.000 0.259 379 M C 2.475 178.824 176.300 0.083 0.000 1.069 379 M CA 1.245 56.591 55.300 0.077 0.000 1.110 379 M CB -0.493 32.155 32.600 0.080 0.000 1.328 379 M HN -0.021 nan 8.290 nan 0.000 0.405 380 L N 0.177 121.446 121.223 0.077 0.000 2.042 380 L HA -0.236 4.101 4.340 -0.006 0.000 0.210 380 L C 2.462 179.344 176.870 0.021 0.000 1.076 380 L CA 1.294 56.156 54.840 0.037 0.000 0.749 380 L CB -0.671 41.373 42.059 -0.026 0.000 0.893 380 L HN 0.348 nan 8.230 nan 0.000 0.432 381 L N -0.830 120.404 121.223 0.017 0.000 2.093 381 L HA -0.153 4.183 4.340 -0.006 0.000 0.208 381 L C 2.826 179.720 176.870 0.040 0.000 1.085 381 L CA 0.952 55.798 54.840 0.010 0.000 0.755 381 L CB -0.602 41.467 42.059 0.016 0.000 0.904 381 L HN 0.228 nan 8.230 nan 0.000 0.435 382 A N -0.388 122.465 122.820 0.054 0.000 1.855 382 A HA -0.189 4.127 4.320 -0.006 0.000 0.215 382 A C 2.358 179.987 177.584 0.075 0.000 1.191 382 A CA 2.297 54.369 52.037 0.057 0.000 0.613 382 A CB -0.941 18.092 19.000 0.054 0.000 0.829 382 A HN 0.346 nan 8.150 nan 0.000 0.442 383 T N -0.130 114.488 114.554 0.107 0.000 2.788 383 T HA -0.116 4.231 4.350 -0.006 0.000 0.268 383 T C 1.979 176.793 174.700 0.189 0.000 1.044 383 T CA 1.897 64.076 62.100 0.131 0.000 1.139 383 T CB -0.555 68.434 68.868 0.201 0.000 0.867 383 T HN 0.550 nan 8.240 nan 0.000 0.454 384 T N 1.856 116.524 114.554 0.190 0.000 2.720 384 T HA -0.101 4.245 4.350 -0.006 0.000 0.268 384 T C 2.397 177.197 174.700 0.167 0.000 1.037 384 T CA 1.397 63.623 62.100 0.209 0.000 1.144 384 T CB -0.404 68.506 68.868 0.069 0.000 0.864 384 T HN 0.315 nan 8.240 nan 0.000 0.444 385 S N 0.770 116.525 115.700 0.092 0.000 2.382 385 S HA -0.102 4.364 4.470 -0.006 0.000 0.228 385 S C 2.138 176.769 174.600 0.050 0.000 1.027 385 S CA 1.038 59.273 58.200 0.059 0.000 0.991 385 S CB -0.224 62.997 63.200 0.035 0.000 0.823 385 S HN 0.255 nan 8.310 nan 0.000 0.469 386 R N 1.064 121.573 120.500 0.014 0.000 2.075 386 R HA 0.053 4.389 4.340 -0.006 0.000 0.232 386 R C 1.660 177.931 176.300 -0.049 0.000 1.126 386 R CA 1.437 57.496 56.100 -0.069 0.000 0.963 386 R CB -1.117 29.071 30.300 -0.187 0.000 0.858 386 R HN 0.362 nan 8.270 nan 0.000 0.435 387 F N 0.595 120.570 119.950 0.043 0.000 2.134 387 F HA -0.053 4.469 4.527 -0.007 0.000 0.299 387 F C 2.535 178.377 175.800 0.071 0.000 1.097 387 F CA 1.848 59.890 58.000 0.069 0.000 1.264 387 F CB -0.509 38.554 39.000 0.105 0.000 1.001 387 F HN 0.086 nan 8.300 nan 0.000 0.479 388 R N 0.607 121.248 120.500 0.235 0.000 2.073 388 R HA -0.211 4.125 4.340 -0.006 0.000 0.234 388 R C 2.246 178.601 176.300 0.091 0.000 1.134 388 R CA 1.901 58.079 56.100 0.130 0.000 0.952 388 R CB -0.471 29.872 30.300 0.072 0.000 0.850 388 R HN 0.383 nan 8.270 nan 0.000 0.433 389 E N 0.352 120.593 120.200 0.068 0.000 2.110 389 E HA -0.179 4.167 4.350 -0.006 0.000 0.193 389 E C 1.770 178.397 176.600 0.044 0.000 0.988 389 E CA 1.049 57.472 56.400 0.038 0.000 0.804 389 E CB -0.008 29.701 29.700 0.015 0.000 0.745 389 E HN 0.428 nan 8.360 nan 0.000 0.458 390 L N 0.368 121.630 121.223 0.064 0.000 2.554 390 L HA 0.047 4.384 4.340 -0.006 0.000 0.226 390 L C 0.280 177.214 176.870 0.107 0.000 1.137 390 L CA 0.342 55.224 54.840 0.071 0.000 0.863 390 L CB -0.110 41.992 42.059 0.072 0.000 0.985 390 L HN 0.065 nan 8.230 nan 0.000 0.451 391 K N 0.555 121.029 120.400 0.124 0.000 3.244 391 K HA -0.205 4.111 4.320 -0.006 0.000 0.270 391 K C -0.043 176.669 176.600 0.186 0.000 1.016 391 K CA 0.075 56.441 56.287 0.130 0.000 0.754 391 K CB -1.869 30.681 32.500 0.084 0.000 1.326 391 K HN 0.097 nan 8.250 nan 0.000 0.465 392 L N 1.559 122.943 121.223 0.270 0.000 2.593 392 L HA -0.107 4.229 4.340 -0.006 0.000 0.287 392 L C 0.546 177.620 176.870 0.340 0.000 1.243 392 L CA 1.210 56.233 54.840 0.306 0.000 0.890 392 L CB 0.447 42.734 42.059 0.380 0.000 1.134 392 L HN 0.130 nan 8.230 nan 0.000 0.502 393 Q N 2.867 122.789 119.800 0.204 0.000 2.215 393 Q HA 0.103 4.439 4.340 -0.006 0.000 0.256 393 Q C 0.539 176.568 176.000 0.048 0.000 0.972 393 Q CA -0.519 55.410 55.803 0.210 0.000 0.889 393 Q CB 1.305 30.122 28.738 0.131 0.000 1.281 393 Q HN 0.783 nan 8.270 nan 0.000 0.456 394 H N 2.093 121.185 119.070 0.036 0.000 2.289 394 H HA -0.165 4.387 4.556 -0.006 0.000 0.296 394 H C 1.108 176.360 175.328 -0.126 0.000 1.091 394 H CA 2.345 58.298 56.048 -0.158 0.000 1.274 394 H CB 0.508 30.361 29.762 0.151 0.000 1.364 394 H HN 0.341 nan 8.280 nan 0.000 0.490 395 K N 0.592 120.954 120.400 -0.063 0.000 2.147 395 K HA -0.095 4.222 4.320 -0.006 0.000 0.205 395 K C 2.289 178.823 176.600 -0.109 0.000 1.049 395 K CA 1.543 57.770 56.287 -0.100 0.000 0.936 395 K CB -0.044 32.482 32.500 0.044 0.000 0.722 395 K HN 0.577 nan 8.250 nan 0.000 0.446 396 E N -1.043 119.109 120.200 -0.080 0.000 2.047 396 E HA -0.211 4.135 4.350 -0.006 0.000 0.191 396 E C 1.825 178.341 176.600 -0.141 0.000 0.987 396 E CA 1.133 57.497 56.400 -0.061 0.000 0.799 396 E CB -0.337 29.363 29.700 0.000 0.000 0.752 396 E HN 0.362 nan 8.360 nan 0.000 0.449 397 Y N 2.167 122.216 120.300 -0.419 0.000 2.081 397 Y HA -0.264 4.283 4.550 -0.005 0.000 0.280 397 Y C 1.956 177.596 175.900 -0.434 0.000 1.163 397 Y CA 1.544 59.293 58.100 -0.584 0.000 1.135 397 Y CB -0.466 37.255 38.460 -1.233 0.000 0.970 397 Y HN -0.073 nan 8.280 nan 0.000 0.498 398 L N -0.763 120.045 121.223 -0.690 0.000 2.013 398 L HA -0.336 4.000 4.340 -0.006 0.000 0.212 398 L C 2.686 179.349 176.870 -0.346 0.000 1.073 398 L CA 1.676 56.153 54.840 -0.604 0.000 0.753 398 L CB -1.137 40.698 42.059 -0.374 0.000 0.890 398 L HN 0.401 nan 8.230 nan 0.000 0.432 399 C N -1.077 118.086 119.300 -0.228 0.000 2.446 399 C HA -0.102 4.355 4.460 -0.006 0.000 0.277 399 C C 2.851 177.774 174.990 -0.112 0.000 1.275 399 C CA 0.355 59.300 59.018 -0.122 0.000 1.727 399 C CB -0.487 27.218 27.740 -0.059 0.000 2.010 399 C HN 0.346 nan 8.230 nan 0.000 0.486 400 V N 1.097 120.925 119.914 -0.144 0.000 2.295 400 V HA -0.247 3.869 4.120 -0.006 0.000 0.246 400 V C 2.506 178.536 176.094 -0.106 0.000 1.049 400 V CA 2.145 64.390 62.300 -0.092 0.000 1.024 400 V CB -0.681 31.103 31.823 -0.066 0.000 0.648 400 V HN 0.563 nan 8.190 nan 0.000 0.447 401 K N 0.112 120.365 120.400 -0.245 0.000 2.063 401 K HA -0.179 4.137 4.320 -0.006 0.000 0.208 401 K C 2.167 178.821 176.600 0.090 0.000 1.048 401 K CA 1.570 57.747 56.287 -0.184 0.000 0.928 401 K CB -0.327 31.883 32.500 -0.483 0.000 0.713 401 K HN 0.450 nan 8.250 nan 0.000 0.442 402 A N 0.697 123.584 122.820 0.112 0.000 1.930 402 A HA -0.126 4.190 4.320 -0.006 0.000 0.217 402 A C 2.048 179.660 177.584 0.047 0.000 1.175 402 A CA 1.432 53.543 52.037 0.124 0.000 0.627 402 A CB -0.394 18.599 19.000 -0.011 0.000 0.815 402 A HN 0.312 nan 8.150 nan 0.000 0.443 403 M N -0.654 118.958 119.600 0.019 0.000 2.159 403 M HA -0.066 4.410 4.480 -0.006 0.000 0.263 403 M C 1.979 178.308 176.300 0.048 0.000 1.063 403 M CA 1.310 56.623 55.300 0.021 0.000 1.110 403 M CB -0.483 32.124 32.600 0.012 0.000 1.374 403 M HN 0.383 nan 8.290 nan 0.000 0.411 404 I N 0.071 120.678 120.570 0.062 0.000 2.208 404 I HA -0.302 3.864 4.170 -0.006 0.000 0.245 404 I C 2.419 178.597 176.117 0.102 0.000 1.097 404 I CA 1.035 62.380 61.300 0.075 0.000 1.363 404 I CB -0.358 37.682 38.000 0.066 0.000 1.051 404 I HN 0.282 nan 8.210 nan 0.000 0.413 405 L N 0.795 122.104 121.223 0.144 0.000 2.027 405 L HA -0.151 4.185 4.340 -0.006 0.000 0.206 405 L C 2.178 179.121 176.870 0.121 0.000 1.074 405 L CA 1.871 56.803 54.840 0.154 0.000 0.745 405 L CB -0.448 41.698 42.059 0.144 0.000 0.898 405 L HN 0.119 nan 8.230 nan 0.000 0.433 406 L N -0.289 120.984 121.223 0.085 0.000 2.465 406 L HA -0.099 4.237 4.340 -0.006 0.000 0.224 406 L C 2.017 178.927 176.870 0.068 0.000 1.145 406 L CA 1.074 55.962 54.840 0.080 0.000 0.834 406 L CB -0.680 41.405 42.059 0.043 0.000 0.944 406 L HN 0.513 nan 8.230 nan 0.000 0.451 407 N N -0.187 118.551 118.700 0.065 0.000 2.236 407 N HA -0.060 4.676 4.740 -0.006 0.000 0.196 407 N C 1.344 176.889 175.510 0.059 0.000 1.114 407 N CA 0.393 53.476 53.050 0.055 0.000 0.859 407 N CB 0.429 38.945 38.487 0.048 0.000 0.982 407 N HN 0.216 nan 8.380 nan 0.000 0.493 408 S N -0.213 115.530 115.700 0.072 0.000 2.851 408 S HA 0.027 4.493 4.470 -0.006 0.000 0.227 408 S C 0.770 175.407 174.600 0.063 0.000 0.958 408 S CA -0.451 57.790 58.200 0.068 0.000 0.990 408 S CB -0.178 63.071 63.200 0.082 0.000 0.790 408 S HN 0.190 nan 8.310 nan 0.000 0.509 423 S N 1.843 117.542 115.700 -0.002 0.000 2.407 423 S HA -0.187 4.279 4.470 -0.006 0.000 0.235 423 S C 1.838 176.445 174.600 0.012 0.000 1.036 423 S CA 1.477 59.682 58.200 0.008 0.000 1.013 423 S CB -0.164 63.043 63.200 0.012 0.000 0.820 423 S HN 0.353 nan 8.310 nan 0.000 0.476 424 R N 0.963 121.468 120.500 0.008 0.000 2.100 424 R HA 0.148 4.484 4.340 -0.006 0.000 0.220 424 R C 2.361 178.679 176.300 0.030 0.000 1.091 424 R CA 0.997 57.105 56.100 0.012 0.000 0.986 424 R CB -0.838 29.461 30.300 -0.003 0.000 0.888 424 R HN 0.500 nan 8.270 nan 0.000 0.444 425 K N 0.914 121.328 120.400 0.023 0.000 2.217 425 K HA -0.061 4.255 4.320 -0.006 0.000 0.202 425 K C 1.932 178.564 176.600 0.054 0.000 1.051 425 K CA 0.505 56.821 56.287 0.048 0.000 0.952 425 K CB 0.005 32.513 32.500 0.013 0.000 0.736 425 K HN -0.028 nan 8.250 nan 0.000 0.453 426 L N 0.920 122.159 121.223 0.026 0.000 2.056 426 L HA -0.028 4.308 4.340 -0.006 0.000 0.207 426 L C 2.168 179.060 176.870 0.037 0.000 1.078 426 L CA 1.913 56.765 54.840 0.021 0.000 0.749 426 L CB -0.632 41.436 42.059 0.015 0.000 0.901 426 L HN 0.175 nan 8.230 nan 0.000 0.433 427 A N -1.370 121.480 122.820 0.050 0.000 1.933 427 A HA -0.306 4.010 4.320 -0.006 0.000 0.218 427 A C 2.291 179.929 177.584 0.089 0.000 1.175 427 A CA 1.870 53.942 52.037 0.058 0.000 0.628 427 A CB -1.010 18.022 19.000 0.053 0.000 0.814 427 A HN 0.707 nan 8.150 nan 0.000 0.444 428 H N -0.702 118.364 119.070 -0.007 0.000 2.357 428 H HA -0.000 4.552 4.556 -0.006 0.000 0.301 428 H C 1.647 176.968 175.328 -0.012 0.000 1.082 428 H CA 1.534 57.576 56.048 -0.010 0.000 1.342 428 H CB -0.233 29.520 29.762 -0.015 0.000 1.389 428 H HN 0.265 nan 8.280 nan 0.000 0.511 429 L N -0.075 121.096 121.223 -0.087 0.000 2.083 429 L HA -0.115 4.221 4.340 -0.006 0.000 0.209 429 L C 2.405 179.212 176.870 -0.105 0.000 1.083 429 L CA 1.162 55.916 54.840 -0.142 0.000 0.752 429 L CB -1.122 40.906 42.059 -0.051 0.000 0.899 429 L HN 0.353 nan 8.230 nan 0.000 0.433 430 L N -0.495 120.703 121.223 -0.043 0.000 2.093 430 L HA -0.152 4.184 4.340 -0.006 0.000 0.208 430 L C 2.184 179.036 176.870 -0.031 0.000 1.085 430 L CA 1.625 56.451 54.840 -0.022 0.000 0.755 430 L CB -0.848 41.217 42.059 0.009 0.000 0.904 430 L HN 0.301 nan 8.230 nan 0.000 0.435 431 N N 0.059 118.741 118.700 -0.030 0.000 2.188 431 N HA -0.077 4.659 4.740 -0.006 0.000 0.184 431 N C 1.836 177.311 175.510 -0.059 0.000 1.018 431 N CA 1.359 54.398 53.050 -0.017 0.000 0.858 431 N CB -0.365 38.143 38.487 0.034 0.000 0.989 431 N HN 0.497 nan 8.380 nan 0.000 0.426 432 A N 0.777 123.508 122.820 -0.148 0.000 1.865 432 A HA -0.101 4.216 4.320 -0.006 0.000 0.217 432 A C 2.473 179.994 177.584 -0.106 0.000 1.191 432 A CA 1.506 53.441 52.037 -0.170 0.000 0.623 432 A CB -0.867 17.965 19.000 -0.280 0.000 0.826 432 A HN 0.100 nan 8.150 nan 0.000 0.444 433 V N -0.273 119.585 119.914 -0.094 0.000 2.427 433 V HA -0.206 3.910 4.120 -0.006 0.000 0.248 433 V C 2.711 178.787 176.094 -0.030 0.000 1.051 433 V CA 2.374 64.635 62.300 -0.066 0.000 1.048 433 V CB -1.225 30.560 31.823 -0.063 0.000 0.666 433 V HN 0.615 nan 8.190 nan 0.000 0.456 434 T N -0.718 113.824 114.554 -0.020 0.000 2.746 434 T HA -0.211 4.135 4.350 -0.006 0.000 0.267 434 T C 1.793 176.506 174.700 0.022 0.000 1.039 434 T CA 1.608 63.712 62.100 0.006 0.000 1.142 434 T CB -0.385 68.489 68.868 0.010 0.000 0.866 434 T HN 0.432 nan 8.240 nan 0.000 0.444 435 D N 0.989 121.396 120.400 0.011 0.000 2.133 435 D HA -0.090 4.547 4.640 -0.006 0.000 0.195 435 D C 2.324 178.668 176.300 0.073 0.000 0.997 435 D CA 1.326 55.346 54.000 0.034 0.000 0.840 435 D CB -0.232 40.568 40.800 0.000 0.000 0.947 435 D HN 0.390 nan 8.370 nan 0.000 0.452 436 A N 0.671 123.510 122.820 0.032 0.000 1.877 436 A HA -0.167 4.149 4.320 -0.006 0.000 0.216 436 A C 2.182 179.868 177.584 0.170 0.000 1.186 436 A CA 1.137 53.216 52.037 0.069 0.000 0.620 436 A CB -0.738 18.248 19.000 -0.022 0.000 0.822 436 A HN 0.299 nan 8.150 nan 0.000 0.443 437 L N 0.090 121.368 121.223 0.091 0.000 2.017 437 L HA -0.114 4.222 4.340 -0.006 0.000 0.208 437 L C 2.384 179.313 176.870 0.099 0.000 1.073 437 L CA 1.997 56.885 54.840 0.081 0.000 0.745 437 L CB -0.724 41.358 42.059 0.039 0.000 0.894 437 L HN 0.154 nan 8.230 nan 0.000 0.432 438 V N -1.139 118.835 119.914 0.100 0.000 2.287 438 V HA -0.323 3.793 4.120 -0.006 0.000 0.248 438 V C 2.200 178.366 176.094 0.119 0.000 1.053 438 V CA 2.144 64.498 62.300 0.089 0.000 1.027 438 V CB -1.068 30.805 31.823 0.083 0.000 0.646 438 V HN 0.789 nan 8.190 nan 0.000 0.447 439 W N 0.463 121.757 121.300 -0.010 0.000 2.338 439 W HA -0.211 4.446 4.660 -0.006 0.000 0.304 439 W C 2.261 178.777 176.519 -0.006 0.000 1.212 439 W CA 2.218 59.558 57.345 -0.008 0.000 1.264 439 W CB -0.380 29.073 29.460 -0.012 0.000 1.142 439 W HN 0.049 nan 8.180 nan 0.000 0.512 440 V N 1.293 121.282 119.914 0.125 0.000 2.261 440 V HA -0.342 3.774 4.120 -0.006 0.000 0.246 440 V C 2.259 178.253 176.094 -0.168 0.000 1.047 440 V CA 2.271 64.516 62.300 -0.092 0.000 1.015 440 V CB -0.987 30.890 31.823 0.090 0.000 0.642 440 V HN 0.215 nan 8.190 nan 0.000 0.446 441 I N 0.497 121.026 120.570 -0.067 0.000 2.264 441 I HA -0.273 3.893 4.170 -0.006 0.000 0.248 441 I C 2.607 178.660 176.117 -0.106 0.000 1.111 441 I CA 1.540 62.803 61.300 -0.061 0.000 1.382 441 I CB -0.556 37.434 38.000 -0.016 0.000 1.060 441 I HN 0.308 nan 8.210 nan 0.000 0.418 442 A N 0.328 123.063 122.820 -0.142 0.000 1.969 442 A HA -0.225 4.091 4.320 -0.006 0.000 0.218 442 A C 2.294 179.742 177.584 -0.227 0.000 1.169 442 A CA 1.417 53.360 52.037 -0.156 0.000 0.635 442 A CB -0.440 18.476 19.000 -0.141 0.000 0.810 442 A HN 0.316 nan 8.150 nan 0.000 0.445 443 K N 0.638 120.811 120.400 -0.379 0.000 2.515 443 K HA -0.077 4.239 4.320 -0.006 0.000 0.196 443 K C 1.869 178.337 176.600 -0.220 0.000 1.038 443 K CA 1.060 57.111 56.287 -0.393 0.000 0.967 443 K CB -0.119 31.981 32.500 -0.667 0.000 0.780 443 K HN 0.651 nan 8.250 nan 0.000 0.483 444 S N -1.254 114.350 115.700 -0.160 0.000 2.461 444 S HA 0.040 4.506 4.470 -0.006 0.000 0.228 444 S C 1.489 176.046 174.600 -0.072 0.000 1.005 444 S CA 0.676 58.822 58.200 -0.091 0.000 0.942 444 S CB 0.038 63.202 63.200 -0.060 0.000 0.776 444 S HN 0.443 nan 8.310 nan 0.000 0.514 445 G N 1.730 110.481 108.800 -0.082 0.000 2.176 445 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.253 445 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.253 445 G C 0.173 175.049 174.900 -0.040 0.000 0.979 445 G CA 0.170 45.234 45.100 -0.059 0.000 0.641 445 G HN 1.034 nan 8.290 nan 0.000 0.530 446 I N 0.203 120.752 120.570 -0.036 0.000 3.004 446 I HA 0.632 4.799 4.170 -0.006 0.000 0.287 446 I C 1.134 177.238 176.117 -0.022 0.000 1.144 446 I CA -0.180 61.106 61.300 -0.024 0.000 1.353 446 I CB 0.794 38.784 38.000 -0.018 0.000 1.417 446 I HN 0.486 nan 8.210 nan 0.000 0.602 447 S N 2.496 118.187 115.700 -0.016 0.000 2.559 447 S HA -0.071 4.395 4.470 -0.006 0.000 0.282 447 S C 1.323 175.916 174.600 -0.012 0.000 1.336 447 S CA 0.160 58.352 58.200 -0.013 0.000 1.037 447 S CB 1.120 64.315 63.200 -0.009 0.000 0.853 447 S HN 0.916 nan 8.310 nan 0.000 0.523 448 S N 1.156 116.850 115.700 -0.010 0.000 2.374 448 S HA -0.217 4.249 4.470 -0.006 0.000 0.227 448 S C 1.899 176.496 174.600 -0.005 0.000 1.037 448 S CA 1.624 59.820 58.200 -0.007 0.000 1.024 448 S CB -0.694 62.504 63.200 -0.004 0.000 0.861 448 S HN 0.795 nan 8.310 nan 0.000 0.456 449 Q N -0.045 119.753 119.800 -0.004 0.000 2.167 449 Q HA -0.026 4.310 4.340 -0.006 0.000 0.202 449 Q C 2.018 178.016 176.000 -0.003 0.000 0.970 449 Q CA 1.200 57.002 55.803 -0.003 0.000 0.855 449 Q CB -0.292 28.445 28.738 -0.002 0.000 0.911 449 Q HN 0.582 nan 8.270 nan 0.000 0.438 450 Q N -0.177 119.620 119.800 -0.005 0.000 2.378 450 Q HA -0.035 4.301 4.340 -0.006 0.000 0.205 450 Q C 1.805 177.802 176.000 -0.005 0.000 0.954 450 Q CA 0.635 56.435 55.803 -0.005 0.000 0.901 450 Q CB 0.165 28.899 28.738 -0.006 0.000 0.981 450 Q HN 0.511 nan 8.270 nan 0.000 0.483 451 Q N -0.441 119.355 119.800 -0.007 0.000 2.083 451 Q HA -0.035 4.301 4.340 -0.006 0.000 0.198 451 Q C 2.172 178.172 176.000 -0.000 0.000 0.969 451 Q CA 1.223 57.022 55.803 -0.007 0.000 0.838 451 Q CB 0.128 28.859 28.738 -0.011 0.000 0.900 451 Q HN 0.196 nan 8.270 nan 0.000 0.436 452 S N 0.607 116.308 115.700 0.001 0.000 2.368 452 S HA -0.162 4.304 4.470 -0.006 0.000 0.225 452 S C 1.817 176.417 174.600 0.001 0.000 1.030 452 S CA 1.149 59.351 58.200 0.003 0.000 0.999 452 S CB -0.123 63.079 63.200 0.003 0.000 0.844 452 S HN 0.218 nan 8.310 nan 0.000 0.459 453 M N 1.454 121.054 119.600 -0.001 0.000 2.132 453 M HA 0.003 4.479 4.480 -0.006 0.000 0.263 453 M C 2.003 178.301 176.300 -0.004 0.000 1.065 453 M CA 1.332 56.629 55.300 -0.004 0.000 1.122 453 M CB -0.370 32.227 32.600 -0.005 0.000 1.365 453 M HN 0.213 nan 8.290 nan 0.000 0.411 454 R N -0.451 120.049 120.500 0.000 0.000 2.075 454 R HA -0.150 4.186 4.340 -0.006 0.000 0.232 454 R C 2.019 178.325 176.300 0.011 0.000 1.126 454 R CA 1.478 57.582 56.100 0.006 0.000 0.963 454 R CB -0.645 29.662 30.300 0.011 0.000 0.858 454 R HN 0.376 nan 8.270 nan 0.000 0.435 455 L N 0.881 122.110 121.223 0.011 0.000 2.042 455 L HA -0.055 4.281 4.340 -0.006 0.000 0.210 455 L C 2.264 179.140 176.870 0.009 0.000 1.076 455 L CA 2.187 57.036 54.840 0.016 0.000 0.749 455 L CB -0.682 41.387 42.059 0.016 0.000 0.893 455 L HN 0.301 nan 8.230 nan 0.000 0.432 456 A N -0.603 122.216 122.820 -0.001 0.000 1.898 456 A HA -0.166 4.150 4.320 -0.006 0.000 0.216 456 A C 2.086 179.653 177.584 -0.029 0.000 1.181 456 A CA 1.577 53.607 52.037 -0.011 0.000 0.620 456 A CB -0.714 18.279 19.000 -0.012 0.000 0.819 456 A HN 0.591 nan 8.150 nan 0.000 0.442 457 N N 0.268 118.949 118.700 -0.032 0.000 2.120 457 N HA -0.095 4.641 4.740 -0.006 0.000 0.188 457 N C 1.704 177.161 175.510 -0.087 0.000 1.024 457 N CA 1.316 54.328 53.050 -0.063 0.000 0.852 457 N CB -0.469 37.988 38.487 -0.049 0.000 1.003 457 N HN 0.497 nan 8.380 nan 0.000 0.424 458 L N 0.658 121.866 121.223 -0.025 0.000 2.027 458 L HA -0.081 4.255 4.340 -0.006 0.000 0.206 458 L C 2.230 179.110 176.870 0.017 0.000 1.074 458 L CA 0.846 55.703 54.840 0.028 0.000 0.745 458 L CB -0.401 41.722 42.059 0.107 0.000 0.898 458 L HN 0.109 nan 8.230 nan 0.000 0.433 459 L N -1.140 120.088 121.223 0.008 0.000 2.201 459 L HA -0.180 4.157 4.340 -0.006 0.000 0.212 459 L C 2.540 179.389 176.870 -0.035 0.000 1.105 459 L CA 0.922 55.767 54.840 0.008 0.000 0.775 459 L CB -0.296 41.771 42.059 0.013 0.000 0.913 459 L HN 0.331 nan 8.230 nan 0.000 0.440 460 M N -0.562 118.989 119.600 -0.082 0.000 2.446 460 M HA -0.174 4.302 4.480 -0.006 0.000 0.263 460 M C 1.920 178.068 176.300 -0.253 0.000 1.066 460 M CA 1.386 56.611 55.300 -0.126 0.000 1.087 460 M CB -0.079 32.443 32.600 -0.130 0.000 1.406 460 M HN 0.289 nan 8.290 nan 0.000 0.459 461 L N -0.587 120.461 121.223 -0.292 0.000 2.418 461 L HA -0.088 4.248 4.340 -0.006 0.000 0.218 461 L C 2.036 178.834 176.870 -0.121 0.000 1.125 461 L CA 0.240 54.822 54.840 -0.430 0.000 0.835 461 L CB -0.384 41.313 42.059 -0.603 0.000 0.953 461 L HN 0.337 nan 8.230 nan 0.000 0.454 462 L N -0.841 120.380 121.223 -0.003 0.000 2.131 462 L HA -0.199 4.137 4.340 -0.006 0.000 0.210 462 L C 2.646 179.572 176.870 0.094 0.000 1.092 462 L CA 0.969 55.857 54.840 0.080 0.000 0.759 462 L CB -0.460 41.640 42.059 0.068 0.000 0.903 462 L HN 0.223 nan 8.230 nan 0.000 0.435 463 S N -1.425 114.324 115.700 0.083 0.000 2.382 463 S HA -0.188 4.278 4.470 -0.006 0.000 0.228 463 S C 1.760 176.511 174.600 0.251 0.000 1.027 463 S CA 1.014 59.302 58.200 0.148 0.000 0.991 463 S CB -0.400 62.890 63.200 0.151 0.000 0.823 463 S HN 0.555 nan 8.310 nan 0.000 0.469 464 H N -0.122 118.975 119.070 0.045 0.000 2.357 464 H HA 0.002 4.554 4.556 -0.007 0.000 0.301 464 H C 2.164 177.558 175.328 0.110 0.000 1.082 464 H CA 1.248 57.338 56.048 0.070 0.000 1.342 464 H CB -0.046 29.732 29.762 0.027 0.000 1.389 464 H HN 0.203 nan 8.280 nan 0.000 0.511 465 V N 1.158 121.214 119.914 0.238 0.000 2.295 465 V HA -0.259 3.857 4.120 -0.006 0.000 0.246 465 V C 2.515 178.675 176.094 0.111 0.000 1.049 465 V CA 1.955 64.356 62.300 0.168 0.000 1.024 465 V CB -0.458 31.462 31.823 0.162 0.000 0.648 465 V HN 0.254 nan 8.190 nan 0.000 0.447 466 R N -0.180 120.389 120.500 0.114 0.000 2.091 466 R HA -0.205 4.131 4.340 -0.006 0.000 0.238 466 R C 2.385 178.737 176.300 0.087 0.000 1.136 466 R CA 2.018 58.164 56.100 0.077 0.000 0.959 466 R CB -0.934 29.417 30.300 0.085 0.000 0.856 466 R HN 0.710 nan 8.270 nan 0.000 0.437 467 H N -0.634 118.455 119.070 0.031 0.000 2.326 467 H HA -0.030 4.522 4.556 -0.007 0.000 0.301 467 H C 1.557 176.885 175.328 0.001 0.000 1.081 467 H CA 1.578 57.631 56.048 0.009 0.000 1.334 467 H CB 0.070 29.828 29.762 -0.007 0.000 1.385 467 H HN 0.376 nan 8.280 nan 0.000 0.504 468 A N 0.115 122.943 122.820 0.014 0.000 1.933 468 A HA -0.176 4.140 4.320 -0.006 0.000 0.218 468 A C 2.709 180.244 177.584 -0.082 0.000 1.175 468 A CA 1.736 53.747 52.037 -0.043 0.000 0.628 468 A CB -0.843 18.183 19.000 0.043 0.000 0.814 468 A HN 0.511 nan 8.150 nan 0.000 0.444 469 S N 0.064 115.720 115.700 -0.074 0.000 2.356 469 S HA -0.222 4.244 4.470 -0.006 0.000 0.223 469 S C 1.843 176.349 174.600 -0.156 0.000 1.032 469 S CA 1.766 59.884 58.200 -0.136 0.000 1.005 469 S CB -0.694 62.415 63.200 -0.151 0.000 0.867 469 S HN 0.744 nan 8.310 nan 0.000 0.449 470 N N 0.472 119.092 118.700 -0.134 0.000 2.069 470 N HA -0.101 4.635 4.740 -0.006 0.000 0.191 470 N C 1.810 177.244 175.510 -0.127 0.000 1.031 470 N CA 1.348 54.325 53.050 -0.120 0.000 0.852 470 N CB -0.052 38.375 38.487 -0.100 0.000 1.018 470 N HN 0.286 nan 8.380 nan 0.000 0.423 471 K N 0.463 120.748 120.400 -0.192 0.000 2.097 471 K HA -0.021 4.295 4.320 -0.006 0.000 0.205 471 K C 2.113 178.686 176.600 -0.045 0.000 1.050 471 K CA 0.954 57.156 56.287 -0.142 0.000 0.938 471 K CB -0.765 31.609 32.500 -0.210 0.000 0.718 471 K HN 0.254 nan 8.250 nan 0.000 0.442 472 G N 1.010 109.777 108.800 -0.055 0.000 2.408 472 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.217 472 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.217 472 G C 1.617 176.540 174.900 0.037 0.000 1.150 472 G CA 0.482 45.580 45.100 -0.003 0.000 0.776 472 G HN 0.159 nan 8.290 nan 0.000 0.542 473 M N -0.279 119.302 119.600 -0.031 0.000 2.200 473 M HA 0.047 4.524 4.480 -0.006 0.000 0.265 473 M C 2.424 178.759 176.300 0.059 0.000 1.066 473 M CA 1.088 56.396 55.300 0.014 0.000 1.127 473 M CB -0.065 32.502 32.600 -0.055 0.000 1.379 473 M HN 0.172 nan 8.290 nan 0.000 0.420 474 E N 0.054 120.274 120.200 0.034 0.000 2.077 474 E HA -0.218 4.128 4.350 -0.006 0.000 0.193 474 E C 1.941 178.570 176.600 0.048 0.000 0.989 474 E CA 1.335 57.755 56.400 0.034 0.000 0.800 474 E CB -0.292 29.416 29.700 0.013 0.000 0.746 474 E HN 0.426 nan 8.360 nan 0.000 0.452 475 H N -0.195 118.865 119.070 -0.016 0.000 2.353 475 H HA -0.113 4.439 4.556 -0.006 0.000 0.300 475 H C 2.088 177.416 175.328 -0.000 0.000 1.090 475 H CA 1.614 57.651 56.048 -0.017 0.000 1.327 475 H CB -0.153 29.591 29.762 -0.030 0.000 1.383 475 H HN 0.273 nan 8.280 nan 0.000 0.508 476 L N 0.949 122.253 121.223 0.135 0.000 2.046 476 L HA -0.120 4.216 4.340 -0.006 0.000 0.208 476 L C 2.519 179.402 176.870 0.023 0.000 1.077 476 L CA 1.302 56.205 54.840 0.104 0.000 0.747 476 L CB -1.081 41.088 42.059 0.183 0.000 0.896 476 L HN 0.272 nan 8.230 nan 0.000 0.432 477 L N 0.377 121.619 121.223 0.032 0.000 2.012 477 L HA -0.254 4.082 4.340 -0.006 0.000 0.210 477 L C 2.400 179.249 176.870 -0.036 0.000 1.073 477 L CA 2.263 57.113 54.840 0.016 0.000 0.748 477 L CB -1.178 40.901 42.059 0.033 0.000 0.891 477 L HN 0.636 nan 8.230 nan 0.000 0.431 478 N N -0.944 117.706 118.700 -0.083 0.000 2.166 478 N HA -0.217 4.519 4.740 -0.006 0.000 0.186 478 N C 1.734 177.156 175.510 -0.146 0.000 1.019 478 N CA 1.557 54.536 53.050 -0.119 0.000 0.856 478 N CB 0.001 38.388 38.487 -0.166 0.000 0.993 478 N HN 0.329 nan 8.380 nan 0.000 0.426 479 M N 1.273 120.757 119.600 -0.194 0.000 2.229 479 M HA -0.079 4.397 4.480 -0.006 0.000 0.264 479 M C 2.152 178.399 176.300 -0.088 0.000 1.063 479 M CA 1.009 56.214 55.300 -0.158 0.000 1.114 479 M CB -0.820 31.688 32.600 -0.153 0.000 1.387 479 M HN 0.224 nan 8.290 nan 0.000 0.420 480 K N -0.203 120.158 120.400 -0.066 0.000 2.062 480 K HA -0.119 4.197 4.320 -0.006 0.000 0.205 480 K C 2.067 178.640 176.600 -0.045 0.000 1.051 480 K CA 1.480 57.738 56.287 -0.049 0.000 0.941 480 K CB 0.041 32.524 32.500 -0.028 0.000 0.719 480 K HN 0.304 nan 8.250 nan 0.000 0.440 481 C N 1.408 120.682 119.300 -0.044 0.000 2.425 481 C HA -0.004 4.452 4.460 -0.006 0.000 0.277 481 C C 2.095 177.061 174.990 -0.041 0.000 1.280 481 C CA 0.736 59.732 59.018 -0.037 0.000 1.744 481 C CB -0.546 27.174 27.740 -0.033 0.000 1.989 481 C HN 0.467 nan 8.230 nan 0.000 0.491 482 K N 1.099 121.467 120.400 -0.053 0.000 2.525 482 K HA 0.021 4.337 4.320 -0.006 0.000 0.192 482 K C 0.263 176.837 176.600 -0.044 0.000 1.029 482 K CA 0.213 56.470 56.287 -0.050 0.000 1.029 482 K CB -0.170 32.292 32.500 -0.063 0.000 0.814 482 K HN 0.451 nan 8.250 nan 0.000 0.503 483 N N -0.270 118.403 118.700 -0.045 0.000 2.741 483 N HA -0.176 4.560 4.740 -0.006 0.000 0.251 483 N C 0.626 176.111 175.510 -0.042 0.000 1.112 483 N CA 0.775 53.800 53.050 -0.042 0.000 0.750 483 N CB -1.761 36.707 38.487 -0.033 0.000 1.119 483 N HN 0.034 nan 8.380 nan 0.000 0.561 484 V N -0.680 119.205 119.914 -0.048 0.000 2.759 484 V HA 0.002 4.118 4.120 -0.006 0.000 0.256 484 V C 1.160 177.229 176.094 -0.041 0.000 1.080 484 V CA 1.442 63.716 62.300 -0.042 0.000 1.101 484 V CB 0.131 31.924 31.823 -0.050 0.000 0.698 484 V HN 0.332 nan 8.190 nan 0.000 0.477 485 V N 0.461 120.342 119.914 -0.055 0.000 3.023 485 V HA 0.451 4.567 4.120 -0.006 0.000 0.294 485 V C -2.810 173.221 176.094 -0.106 0.000 1.324 485 V CA -1.579 60.678 62.300 -0.071 0.000 0.979 485 V CB 2.854 34.641 31.823 -0.061 0.000 1.093 485 V HN 0.144 nan 8.190 nan 0.000 0.434 486 P HA 0.344 nan 4.420 nan 0.000 0.279 486 P C -1.036 176.080 177.300 -0.307 0.000 1.239 486 P CA -0.103 62.881 63.100 -0.194 0.000 0.789 486 P CB 1.596 33.179 31.700 -0.194 0.000 0.933 487 V N 4.586 124.364 119.914 -0.227 0.000 2.313 487 V HA 0.137 4.253 4.120 -0.006 0.000 0.278 487 V C 0.081 176.085 176.094 -0.150 0.000 1.017 487 V CA -0.641 61.532 62.300 -0.212 0.000 0.823 487 V CB -0.351 31.426 31.823 -0.077 0.000 1.010 487 V HN 0.395 nan 8.190 nan 0.000 0.443 488 Y N 2.442 122.732 120.300 -0.017 0.000 2.914 488 Y HA -0.114 4.432 4.550 -0.007 0.000 0.348 488 Y C 1.832 177.708 175.900 -0.040 0.000 1.278 488 Y CA 0.430 58.513 58.100 -0.028 0.000 1.491 488 Y CB 0.155 38.594 38.460 -0.036 0.000 1.334 488 Y HN 0.643 nan 8.280 nan 0.000 0.650 489 D N 0.343 120.839 120.400 0.160 0.000 2.108 489 D HA -0.223 4.413 4.640 -0.006 0.000 0.190 489 D C 2.184 178.493 176.300 0.014 0.000 0.995 489 D CA 1.830 55.865 54.000 0.059 0.000 0.834 489 D CB -0.182 40.640 40.800 0.037 0.000 0.967 489 D HN 0.509 nan 8.370 nan 0.000 0.446 490 L N 0.954 122.171 121.223 -0.009 0.000 1.994 490 L HA -0.147 4.189 4.340 -0.006 0.000 0.208 490 L C 2.326 179.120 176.870 -0.127 0.000 1.071 490 L CA 1.321 56.118 54.840 -0.072 0.000 0.745 490 L CB -0.892 41.110 42.059 -0.095 0.000 0.892 490 L HN 0.016 nan 8.230 nan 0.000 0.431 491 L N -0.860 120.313 121.223 -0.083 0.000 2.043 491 L HA -0.210 4.126 4.340 -0.006 0.000 0.212 491 L C 2.327 179.118 176.870 -0.131 0.000 1.075 491 L CA 2.023 56.776 54.840 -0.146 0.000 0.752 491 L CB -0.958 41.125 42.059 0.039 0.000 0.891 491 L HN 0.433 nan 8.230 nan 0.000 0.432 492 L N -0.521 120.679 121.223 -0.038 0.000 2.056 492 L HA -0.158 4.178 4.340 -0.006 0.000 0.207 492 L C 2.396 179.253 176.870 -0.021 0.000 1.078 492 L CA 1.692 56.524 54.840 -0.013 0.000 0.749 492 L CB -0.775 41.288 42.059 0.006 0.000 0.901 492 L HN 0.381 nan 8.230 nan 0.000 0.433 493 E N -0.895 119.278 120.200 -0.045 0.000 2.058 493 E HA -0.240 4.106 4.350 -0.006 0.000 0.194 493 E C 2.087 178.651 176.600 -0.061 0.000 0.997 493 E CA 1.618 57.996 56.400 -0.036 0.000 0.801 493 E CB -0.173 29.500 29.700 -0.044 0.000 0.746 493 E HN 0.441 nan 8.360 nan 0.000 0.450 494 M N 0.370 119.853 119.600 -0.196 0.000 2.159 494 M HA -0.117 4.359 4.480 -0.006 0.000 0.263 494 M C 2.386 178.702 176.300 0.028 0.000 1.063 494 M CA 1.076 56.176 55.300 -0.335 0.000 1.110 494 M CB -0.957 30.977 32.600 -1.110 0.000 1.374 494 M HN 0.185 nan 8.290 nan 0.000 0.411 495 L N 0.305 121.566 121.223 0.063 0.000 1.976 495 L HA -0.265 4.071 4.340 -0.006 0.000 0.209 495 L C 1.990 178.989 176.870 0.215 0.000 1.071 495 L CA 1.641 56.649 54.840 0.279 0.000 0.746 495 L CB -0.379 41.790 42.059 0.184 0.000 0.890 495 L HN 0.402 nan 8.230 nan 0.000 0.432 496 N N -0.128 118.654 118.700 0.137 0.000 2.166 496 N HA -0.117 4.619 4.740 -0.006 0.000 0.186 496 N C 0.868 176.487 175.510 0.181 0.000 1.019 496 N CA 0.819 53.959 53.050 0.150 0.000 0.856 496 N CB -0.125 38.432 38.487 0.116 0.000 0.993 496 N HN 0.487 nan 8.380 nan 0.000 0.426 497 A N 0.384 123.270 122.820 0.110 0.000 2.869 497 A HA -0.223 4.093 4.320 -0.006 0.000 0.280 497 A C -0.345 177.090 177.584 -0.249 0.000 1.458 497 A CA 1.082 53.117 52.037 -0.005 0.000 0.776 497 A CB -2.359 16.646 19.000 0.009 0.000 1.028 497 A HN 0.696 nan 8.150 nan 0.000 0.547 498 H N -2.185 116.904 119.070 0.031 0.000 2.924 498 H HA 0.336 4.888 4.556 -0.006 0.000 0.229 498 H C 1.225 176.545 175.328 -0.013 0.000 1.345 498 H CA 0.242 56.292 56.048 0.004 0.000 1.044 498 H CB 0.445 30.208 29.762 0.002 0.000 2.221 498 H HN 0.180 nan 8.280 nan 0.000 0.574 499 V N 0.424 120.360 119.914 0.037 0.000 2.453 499 V HA -0.284 3.833 4.120 -0.006 0.000 0.252 499 V C 1.995 178.087 176.094 -0.003 0.000 1.068 499 V CA 1.803 64.115 62.300 0.019 0.000 1.070 499 V CB -0.320 31.508 31.823 0.010 0.000 0.664 499 V HN 0.594 nan 8.190 nan 0.000 0.461 500 L N -1.778 119.418 121.223 -0.045 0.000 2.418 500 L HA 0.184 4.520 4.340 -0.006 0.000 0.218 500 L C 1.126 177.949 176.870 -0.078 0.000 1.125 500 L CA 0.081 54.842 54.840 -0.132 0.000 0.835 500 L CB -0.114 41.758 42.059 -0.311 0.000 0.953 500 L HN 0.291 nan 8.230 nan 0.000 0.454 501 R N 0.000 120.505 120.500 0.009 0.000 2.786 501 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 501 R CA 0.000 56.115 56.100 0.025 0.000 0.921 501 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 501 R HN 0.000 nan 8.270 nan 0.000 0.535