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 1yye_1_A 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 EMLNAHVL 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 0.000 176.802 176.870 -0.114 0.000 1.165 263 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 263 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 264 S N 3.674 119.282 115.700 -0.154 0.000 2.589 264 S HA 0.485 4.955 4.470 -0.000 0.000 0.265 264 S C -2.016 172.386 174.600 -0.330 0.000 1.342 264 S CA -0.407 57.653 58.200 -0.233 0.000 1.005 264 S CB 0.787 63.830 63.200 -0.263 0.000 0.909 264 S HN 0.620 nan 8.310 nan 0.000 0.555 265 P HA -0.082 nan 4.420 nan 0.000 0.217 265 P C 1.469 178.305 177.300 -0.774 0.000 1.150 265 P CA 1.259 64.051 63.100 -0.513 0.000 0.832 265 P CB 0.026 31.419 31.700 -0.512 0.000 0.787 266 E N 0.030 119.466 120.200 -1.273 0.000 2.085 266 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 266 E C 1.897 178.234 176.600 -0.438 0.000 0.994 266 E CA 1.179 56.884 56.400 -1.158 0.000 0.801 266 E CB -0.271 28.897 29.700 -0.886 0.000 0.743 266 E HN 0.284 nan 8.360 nan 0.000 0.453 267 Q N -0.181 119.421 119.800 -0.329 0.000 2.378 267 Q HA -0.087 4.253 4.340 -0.000 0.000 0.205 267 Q C 2.155 178.067 176.000 -0.147 0.000 0.954 267 Q CA 0.363 56.059 55.803 -0.180 0.000 0.901 267 Q CB 0.109 28.763 28.738 -0.140 0.000 0.981 267 Q HN 0.283 nan 8.270 nan 0.000 0.483 268 L N 0.024 121.140 121.223 -0.179 0.000 2.044 268 L HA -0.097 4.242 4.340 -0.000 0.000 0.205 268 L C 2.045 178.853 176.870 -0.102 0.000 1.075 268 L CA 1.379 56.142 54.840 -0.128 0.000 0.747 268 L CB -0.535 41.446 42.059 -0.131 0.000 0.903 268 L HN -0.078 nan 8.230 nan 0.000 0.435 269 V N -0.338 119.514 119.914 -0.103 0.000 2.392 269 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 269 V C 2.603 178.671 176.094 -0.044 0.000 1.059 269 V CA 1.582 63.855 62.300 -0.044 0.000 1.051 269 V CB -0.672 31.187 31.823 0.060 0.000 0.658 269 V HN 0.366 nan 8.190 nan 0.000 0.455 270 L N -0.187 121.006 121.223 -0.050 0.000 2.046 270 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 270 L C 2.702 179.555 176.870 -0.030 0.000 1.077 270 L CA 2.508 57.331 54.840 -0.028 0.000 0.747 270 L CB -1.105 40.934 42.059 -0.033 0.000 0.896 270 L HN 0.373 nan 8.230 nan 0.000 0.432 271 T N -1.301 113.225 114.554 -0.046 0.000 2.867 271 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 271 T C 1.912 176.588 174.700 -0.039 0.000 1.057 271 T CA 0.998 63.073 62.100 -0.042 0.000 1.136 271 T CB -0.087 68.748 68.868 -0.055 0.000 0.874 271 T HN 0.194 nan 8.240 nan 0.000 0.466 272 L N 0.361 121.554 121.223 -0.050 0.000 2.056 272 L HA 0.025 4.364 4.340 -0.000 0.000 0.207 272 L C 2.476 179.341 176.870 -0.008 0.000 1.078 272 L CA 0.776 55.596 54.840 -0.034 0.000 0.749 272 L CB -0.594 41.426 42.059 -0.065 0.000 0.901 272 L HN 0.301 nan 8.230 nan 0.000 0.433 273 L N -0.016 121.186 121.223 -0.036 0.000 2.042 273 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 273 L C 2.483 179.372 176.870 0.031 0.000 1.076 273 L CA 1.825 56.654 54.840 -0.017 0.000 0.749 273 L CB -0.561 41.498 42.059 -0.000 0.000 0.893 273 L HN 0.153 nan 8.230 nan 0.000 0.432 274 E N -0.091 120.123 120.200 0.023 0.000 2.274 274 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 274 E C 2.085 178.714 176.600 0.048 0.000 0.996 274 E CA 1.020 57.438 56.400 0.030 0.000 0.840 274 E CB -0.312 29.396 29.700 0.015 0.000 0.772 274 E HN 0.641 nan 8.360 nan 0.000 0.491 275 A N 0.902 123.764 122.820 0.070 0.000 2.169 275 A HA -0.037 4.283 4.320 -0.000 0.000 0.212 275 A C 0.900 178.646 177.584 0.269 0.000 1.153 275 A CA -0.016 52.103 52.037 0.137 0.000 0.756 275 A CB 0.019 19.061 19.000 0.070 0.000 0.813 275 A HN -0.067 nan 8.150 nan 0.000 0.471 276 E N 1.816 122.114 120.200 0.163 0.000 2.529 276 E HA 0.061 4.411 4.350 -0.000 0.000 0.259 276 E C -2.107 174.496 176.600 0.004 0.000 0.966 276 E CA -1.100 55.339 56.400 0.065 0.000 0.937 276 E CB 0.328 30.054 29.700 0.043 0.000 0.923 276 E HN 0.391 nan 8.360 nan 0.000 0.468 277 P HA 0.192 nan 4.420 nan 0.000 0.274 277 P C -2.348 174.805 177.300 -0.245 0.000 1.237 277 P CA -1.075 61.951 63.100 -0.124 0.000 0.793 277 P CB -0.036 31.592 31.700 -0.120 0.000 0.977 278 P HA 0.097 nan 4.420 nan 0.000 0.274 278 P C -0.158 176.931 177.300 -0.351 0.000 1.246 278 P CA -0.072 62.815 63.100 -0.354 0.000 0.795 278 P CB 0.334 31.864 31.700 -0.283 0.000 1.006 279 H N -0.523 118.490 119.070 -0.095 0.000 2.886 279 H HA 0.160 4.716 4.556 -0.000 0.000 0.329 279 H C 0.018 175.305 175.328 -0.069 0.000 1.044 279 H CA 0.130 56.140 56.048 -0.063 0.000 1.456 279 H CB 0.243 29.984 29.762 -0.035 0.000 1.464 279 H HN 0.074 nan 8.280 nan 0.000 0.573 280 V N 5.636 125.590 119.914 0.067 0.000 2.483 280 V HA 0.263 4.383 4.120 -0.000 0.000 0.295 280 V C 0.033 176.172 176.094 0.076 0.000 1.035 280 V CA -0.717 61.622 62.300 0.064 0.000 0.896 280 V CB 1.677 33.551 31.823 0.085 0.000 0.986 280 V HN 0.382 nan 8.190 nan 0.000 0.447 281 L N 4.220 125.487 121.223 0.073 0.000 2.333 281 L HA 0.572 4.912 4.340 -0.000 0.000 0.263 281 L C 0.651 177.559 176.870 0.064 0.000 1.014 281 L CA -0.279 54.598 54.840 0.062 0.000 0.820 281 L CB 1.829 43.917 42.059 0.048 0.000 1.352 281 L HN 0.704 nan 8.230 nan 0.000 0.421 282 I N -2.604 118.004 120.570 0.064 0.000 3.883 282 I HA 0.263 4.433 4.170 -0.000 0.000 0.326 282 I C 0.250 176.401 176.117 0.057 0.000 1.283 282 I CA -0.063 61.274 61.300 0.063 0.000 1.161 282 I CB 0.287 38.332 38.000 0.076 0.000 1.012 282 I HN 0.623 nan 8.210 nan 0.000 0.421 283 S N 1.699 117.428 115.700 0.049 0.000 3.711 283 S HA -0.210 4.260 4.470 -0.000 0.000 0.374 283 S C 0.294 174.914 174.600 0.032 0.000 0.969 283 S CA 0.627 58.849 58.200 0.037 0.000 1.198 283 S CB -1.452 61.770 63.200 0.037 0.000 0.903 283 S HN 0.815 nan 8.310 nan 0.000 0.493 284 R N 1.138 121.658 120.500 0.034 0.000 2.393 284 R HA 0.469 4.809 4.340 -0.000 0.000 0.315 284 R C -3.007 173.285 176.300 -0.013 0.000 0.952 284 R CA -1.982 54.127 56.100 0.016 0.000 0.842 284 R CB 0.793 31.119 30.300 0.043 0.000 1.163 284 R HN -0.001 nan 8.270 nan 0.000 0.450 285 P HA -0.007 nan 4.420 nan 0.000 0.271 285 P C -0.680 176.570 177.300 -0.085 0.000 1.220 285 P CA -0.024 63.049 63.100 -0.046 0.000 0.768 285 P CB 1.172 32.846 31.700 -0.042 0.000 0.848 286 S N 2.140 117.798 115.700 -0.070 0.000 2.593 286 S HA 0.351 4.821 4.470 -0.000 0.000 0.300 286 S C -0.082 174.436 174.600 -0.136 0.000 1.267 286 S CA 0.683 58.828 58.200 -0.092 0.000 1.065 286 S CB -0.763 62.407 63.200 -0.049 0.000 0.807 286 S HN 0.642 nan 8.310 nan 0.000 0.499 287 A N 5.515 128.204 122.820 -0.218 0.000 2.571 287 A HA 0.576 4.896 4.320 -0.000 0.000 0.296 287 A C -3.190 174.200 177.584 -0.323 0.000 1.005 287 A CA -1.309 50.593 52.037 -0.224 0.000 0.682 287 A CB 0.031 18.904 19.000 -0.212 0.000 1.292 287 A HN 0.621 nan 8.150 nan 0.000 0.420 288 P HA 0.372 nan 4.420 nan 0.000 0.262 288 P C -0.876 176.325 177.300 -0.165 0.000 1.182 288 P CA 0.579 63.616 63.100 -0.104 0.000 0.761 288 P CB -0.059 31.618 31.700 -0.037 0.000 0.795 289 F N 1.862 121.816 119.950 0.006 0.000 2.420 289 F HA 0.259 4.786 4.527 -0.000 0.000 0.352 289 F C 1.482 177.286 175.800 0.008 0.000 1.108 289 F CA 0.137 58.140 58.000 0.006 0.000 1.162 289 F CB 0.553 39.559 39.000 0.008 0.000 1.118 289 F HN 0.219 nan 8.300 nan 0.000 0.510 290 T N -1.062 113.600 114.554 0.181 0.000 2.948 290 T HA 0.267 4.617 4.350 -0.000 0.000 0.285 290 T C 1.039 175.810 174.700 0.119 0.000 1.019 290 T CA -0.742 61.424 62.100 0.110 0.000 1.013 290 T CB 1.516 70.418 68.868 0.058 0.000 1.117 290 T HN 0.711 nan 8.240 nan 0.000 0.533 291 E N 0.377 120.621 120.200 0.073 0.000 2.070 291 E HA -0.210 4.139 4.350 -0.000 0.000 0.197 291 E C 2.226 178.866 176.600 0.066 0.000 1.004 291 E CA 1.482 57.916 56.400 0.057 0.000 0.805 291 E CB -0.544 29.177 29.700 0.036 0.000 0.744 291 E HN 0.764 nan 8.360 nan 0.000 0.451 292 A N 0.726 123.584 122.820 0.063 0.000 1.873 292 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 292 A C 2.369 180.006 177.584 0.089 0.000 1.186 292 A CA 2.183 54.258 52.037 0.062 0.000 0.616 292 A CB -0.822 18.204 19.000 0.044 0.000 0.823 292 A HN 0.471 nan 8.150 nan 0.000 0.442 293 S N -0.417 115.351 115.700 0.114 0.000 2.355 293 S HA -0.215 4.255 4.470 -0.000 0.000 0.222 293 S C 2.137 176.903 174.600 0.277 0.000 1.031 293 S CA 1.681 59.978 58.200 0.163 0.000 0.993 293 S CB -0.659 62.610 63.200 0.115 0.000 0.859 293 S HN 0.548 nan 8.310 nan 0.000 0.453 294 M N 0.462 120.251 119.600 0.314 0.000 2.080 294 M HA -0.095 4.385 4.480 -0.000 0.000 0.260 294 M C 1.975 178.275 176.300 0.000 0.000 1.068 294 M CA 1.756 57.132 55.300 0.126 0.000 1.109 294 M CB -0.284 32.313 32.600 -0.006 0.000 1.342 294 M HN 0.260 nan 8.290 nan 0.000 0.405 295 M N 0.215 119.836 119.600 0.036 0.000 2.175 295 M HA -0.132 4.347 4.480 -0.000 0.000 0.264 295 M C 2.216 178.557 176.300 0.070 0.000 1.063 295 M CA 1.552 56.873 55.300 0.033 0.000 1.119 295 M CB -1.411 31.224 32.600 0.059 0.000 1.377 295 M HN 0.588 nan 8.290 nan 0.000 0.415 296 M N -0.854 118.805 119.600 0.098 0.000 2.254 296 M HA 0.046 4.526 4.480 -0.000 0.000 0.265 296 M C 1.931 178.315 176.300 0.141 0.000 1.066 296 M CA 1.722 57.103 55.300 0.135 0.000 1.123 296 M CB -0.951 31.721 32.600 0.120 0.000 1.388 296 M HN -0.036 nan 8.290 nan 0.000 0.425 297 S N 1.067 116.834 115.700 0.112 0.000 2.368 297 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 297 S C 1.912 176.512 174.600 -0.000 0.000 1.029 297 S CA 1.389 59.643 58.200 0.091 0.000 0.988 297 S CB -0.574 62.728 63.200 0.171 0.000 0.838 297 S HN 0.567 nan 8.310 nan 0.000 0.462 298 L N 1.390 122.573 121.223 -0.068 0.000 2.046 298 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 298 L C 3.015 179.874 176.870 -0.018 0.000 1.077 298 L CA 1.682 56.449 54.840 -0.122 0.000 0.747 298 L CB -1.281 40.667 42.059 -0.184 0.000 0.896 298 L HN 0.501 nan 8.230 nan 0.000 0.432 299 T N -2.510 112.068 114.554 0.041 0.000 2.777 299 T HA -0.247 4.103 4.350 -0.000 0.000 0.266 299 T C 1.889 176.473 174.700 -0.194 0.000 1.040 299 T CA 1.216 63.356 62.100 0.067 0.000 1.141 299 T CB -0.224 68.808 68.868 0.272 0.000 0.868 299 T HN 0.204 nan 8.240 nan 0.000 0.444 300 K N 0.329 120.640 120.400 -0.149 0.000 2.097 300 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 300 K C 2.305 178.734 176.600 -0.285 0.000 1.049 300 K CA 1.264 57.315 56.287 -0.393 0.000 0.933 300 K CB -0.332 32.179 32.500 0.019 0.000 0.717 300 K HN 0.344 nan 8.250 nan 0.000 0.442 301 L N 0.987 122.144 121.223 -0.111 0.000 2.027 301 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 301 L C 2.239 179.087 176.870 -0.037 0.000 1.074 301 L CA 2.056 56.876 54.840 -0.034 0.000 0.745 301 L CB -0.792 41.288 42.059 0.035 0.000 0.898 301 L HN 0.196 nan 8.230 nan 0.000 0.433 302 A N -0.688 122.114 122.820 -0.030 0.000 1.940 302 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 302 A C 2.068 179.592 177.584 -0.101 0.000 1.176 302 A CA 2.049 54.096 52.037 0.018 0.000 0.631 302 A CB -1.106 17.959 19.000 0.108 0.000 0.814 302 A HN 0.633 nan 8.150 nan 0.000 0.446 303 D N -0.723 119.518 120.400 -0.265 0.000 2.097 303 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 303 D C 1.985 178.160 176.300 -0.208 0.000 0.989 303 D CA 1.634 55.444 54.000 -0.318 0.000 0.827 303 D CB -0.085 40.345 40.800 -0.617 0.000 0.966 303 D HN 0.435 nan 8.370 nan 0.000 0.456 304 K N 0.042 120.337 120.400 -0.175 0.000 2.057 304 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 304 K C 2.205 178.787 176.600 -0.029 0.000 1.049 304 K CA 1.275 57.505 56.287 -0.095 0.000 0.931 304 K CB -0.121 32.368 32.500 -0.019 0.000 0.714 304 K HN 0.344 nan 8.250 nan 0.000 0.440 305 E N 0.852 121.072 120.200 0.035 0.000 2.150 305 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 305 E C 2.078 178.712 176.600 0.056 0.000 0.985 305 E CA 0.601 57.063 56.400 0.104 0.000 0.814 305 E CB -0.047 29.707 29.700 0.090 0.000 0.752 305 E HN 0.250 nan 8.360 nan 0.000 0.466 306 L N 0.515 121.723 121.223 -0.024 0.000 2.046 306 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 306 L C 2.448 179.289 176.870 -0.048 0.000 1.077 306 L CA 0.782 55.588 54.840 -0.058 0.000 0.747 306 L CB -0.369 41.573 42.059 -0.196 0.000 0.896 306 L HN 0.060 nan 8.230 nan 0.000 0.432 307 V N -0.904 118.945 119.914 -0.110 0.000 2.295 307 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 307 V C 2.488 178.523 176.094 -0.099 0.000 1.049 307 V CA 1.728 63.941 62.300 -0.144 0.000 1.024 307 V CB -0.844 30.822 31.823 -0.262 0.000 0.648 307 V HN 0.463 nan 8.190 nan 0.000 0.447 308 H N -1.033 118.049 119.070 0.020 0.000 2.423 308 H HA -0.084 4.471 4.556 -0.000 0.000 0.297 308 H C 2.182 177.561 175.328 0.085 0.000 1.075 308 H CA 1.876 57.948 56.048 0.040 0.000 1.342 308 H CB -0.240 29.531 29.762 0.014 0.000 1.395 308 H HN 0.394 nan 8.280 nan 0.000 0.530 309 M N 0.383 120.096 119.600 0.188 0.000 2.117 309 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 309 M C 1.992 178.472 176.300 0.301 0.000 1.065 309 M CA 1.442 56.885 55.300 0.238 0.000 1.114 309 M CB -0.082 32.624 32.600 0.177 0.000 1.361 309 M HN 0.097 nan 8.290 nan 0.000 0.408 310 I N -0.401 120.268 120.570 0.164 0.000 2.226 310 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 310 I C 2.278 178.458 176.117 0.106 0.000 1.100 310 I CA 1.220 62.590 61.300 0.116 0.000 1.374 310 I CB -0.452 37.592 38.000 0.074 0.000 1.057 310 I HN 0.285 nan 8.210 nan 0.000 0.413 311 S N -0.032 115.747 115.700 0.132 0.000 2.383 311 S HA -0.221 4.248 4.470 -0.000 0.000 0.227 311 S C 1.523 176.200 174.600 0.128 0.000 1.026 311 S CA 1.292 59.565 58.200 0.120 0.000 0.981 311 S CB -0.448 62.839 63.200 0.144 0.000 0.818 311 S HN 0.633 nan 8.310 nan 0.000 0.472 312 W N 2.854 124.137 121.300 -0.028 0.000 2.332 312 W HA -0.170 4.490 4.660 -0.000 0.000 0.321 312 W C 2.406 178.836 176.519 -0.149 0.000 1.219 312 W CA 1.419 58.720 57.345 -0.074 0.000 1.277 312 W CB -1.016 28.400 29.460 -0.074 0.000 1.161 312 W HN 0.212 nan 8.180 nan 0.000 0.476 313 A N 1.004 123.517 122.820 -0.512 0.000 1.892 313 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 313 A C 1.956 179.092 177.584 -0.747 0.000 1.188 313 A CA 2.511 53.863 52.037 -1.140 0.000 0.631 313 A CB -0.982 17.363 19.000 -1.091 0.000 0.822 313 A HN 0.470 nan 8.150 nan 0.000 0.447 314 K N -0.462 119.808 120.400 -0.216 0.000 2.360 314 K HA -0.068 4.252 4.320 -0.000 0.000 0.201 314 K C 1.527 178.115 176.600 -0.019 0.000 1.046 314 K CA 1.204 57.529 56.287 0.063 0.000 0.945 314 K CB -0.061 32.497 32.500 0.098 0.000 0.750 314 K HN 0.441 nan 8.250 nan 0.000 0.464 315 K N 0.474 120.797 120.400 -0.128 0.000 2.393 315 K HA 0.144 4.464 4.320 -0.000 0.000 0.193 315 K C 0.218 176.729 176.600 -0.148 0.000 1.026 315 K CA 0.062 56.291 56.287 -0.097 0.000 1.064 315 K CB 0.354 32.820 32.500 -0.057 0.000 0.833 315 K HN 0.083 nan 8.250 nan 0.000 0.521 316 I N 3.461 123.874 120.570 -0.261 0.000 2.452 316 I HA 0.066 4.236 4.170 -0.000 0.000 0.287 316 I C -2.266 173.798 176.117 -0.088 0.000 1.079 316 I CA -2.307 58.845 61.300 -0.247 0.000 1.387 316 I CB 0.500 38.240 38.000 -0.433 0.000 1.404 316 I HN -0.256 nan 8.210 nan 0.000 0.522 317 P HA -0.085 nan 4.420 nan 0.000 0.257 317 P C 0.880 178.187 177.300 0.011 0.000 1.162 317 P CA 1.032 64.118 63.100 -0.022 0.000 0.762 317 P CB 0.356 32.038 31.700 -0.031 0.000 0.753 318 G N 2.923 111.737 108.800 0.024 0.000 2.234 318 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.260 318 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.260 318 G C 0.863 175.785 174.900 0.037 0.000 0.987 318 G CA 0.250 45.367 45.100 0.028 0.000 0.625 318 G HN 0.499 nan 8.290 nan 0.000 0.532 319 F N 2.207 122.105 119.950 -0.087 0.000 2.095 319 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 319 F C 2.675 178.435 175.800 -0.068 0.000 1.104 319 F CA 2.948 60.890 58.000 -0.098 0.000 1.232 319 F CB -0.348 38.556 39.000 -0.161 0.000 0.987 319 F HN 0.511 nan 8.300 nan 0.000 0.475 320 V N -2.137 117.750 119.914 -0.044 0.000 3.305 320 V HA -0.081 4.039 4.120 -0.000 0.000 0.269 320 V C 1.639 177.654 176.094 -0.132 0.000 1.157 320 V CA 1.580 63.811 62.300 -0.115 0.000 1.157 320 V CB -0.836 30.987 31.823 0.000 0.000 0.772 320 V HN 0.229 nan 8.190 nan 0.000 0.498 321 E N 0.358 120.487 120.200 -0.117 0.000 2.442 321 E HA 0.298 4.648 4.350 -0.000 0.000 0.195 321 E C 0.759 177.288 176.600 -0.118 0.000 1.030 321 E CA 0.042 56.388 56.400 -0.090 0.000 0.869 321 E CB -0.092 29.575 29.700 -0.055 0.000 0.857 321 E HN 0.699 nan 8.360 nan 0.000 0.505 322 L N 0.920 122.022 121.223 -0.201 0.000 2.472 322 L HA 0.155 4.495 4.340 -0.000 0.000 0.260 322 L C 0.746 177.518 176.870 -0.164 0.000 1.209 322 L CA -0.575 54.146 54.840 -0.197 0.000 0.817 322 L CB 0.542 42.408 42.059 -0.322 0.000 1.106 322 L HN 0.033 nan 8.230 nan 0.000 0.479 323 S N 1.177 116.824 115.700 -0.088 0.000 2.568 323 S HA 0.002 4.471 4.470 -0.000 0.000 0.282 323 S C 1.077 175.648 174.600 -0.048 0.000 1.338 323 S CA -0.672 57.509 58.200 -0.031 0.000 1.045 323 S CB 0.825 64.052 63.200 0.046 0.000 0.873 323 S HN 0.629 nan 8.310 nan 0.000 0.516 324 L N 1.719 122.935 121.223 -0.013 0.000 2.079 324 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 324 L C 1.935 178.826 176.870 0.036 0.000 1.081 324 L CA 2.012 56.845 54.840 -0.012 0.000 0.752 324 L CB -1.349 40.723 42.059 0.021 0.000 0.896 324 L HN 0.907 nan 8.230 nan 0.000 0.433 325 F N 1.356 121.276 119.950 -0.050 0.000 2.126 325 F HA -0.261 4.265 4.527 -0.000 0.000 0.299 325 F C 2.187 177.970 175.800 -0.029 0.000 1.096 325 F CA 2.069 60.052 58.000 -0.028 0.000 1.255 325 F CB -0.281 38.705 39.000 -0.023 0.000 0.997 325 F HN 0.196 nan 8.300 nan 0.000 0.479 326 D N -0.130 120.230 120.400 -0.067 0.000 2.097 326 D HA -0.167 4.472 4.640 -0.000 0.000 0.197 326 D C 2.298 178.485 176.300 -0.188 0.000 0.984 326 D CA 1.365 55.265 54.000 -0.166 0.000 0.826 326 D CB -0.536 40.219 40.800 -0.076 0.000 0.973 326 D HN 0.445 nan 8.370 nan 0.000 0.460 327 Q N 0.191 119.843 119.800 -0.247 0.000 2.077 327 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 327 Q C 2.359 178.374 176.000 0.024 0.000 0.989 327 Q CA 1.110 56.751 55.803 -0.270 0.000 0.853 327 Q CB -0.133 28.351 28.738 -0.423 0.000 0.907 327 Q HN 0.162 nan 8.270 nan 0.000 0.418 328 V N 1.684 121.566 119.914 -0.053 0.000 2.261 328 V HA -0.303 3.816 4.120 -0.000 0.000 0.246 328 V C 2.405 178.459 176.094 -0.067 0.000 1.047 328 V CA 2.346 64.627 62.300 -0.031 0.000 1.015 328 V CB -0.755 31.036 31.823 -0.053 0.000 0.642 328 V HN 0.460 nan 8.190 nan 0.000 0.446 329 R N 0.494 120.851 120.500 -0.237 0.000 2.105 329 R HA -0.136 4.203 4.340 -0.000 0.000 0.239 329 R C 2.210 178.483 176.300 -0.046 0.000 1.135 329 R CA 1.744 57.711 56.100 -0.222 0.000 0.967 329 R CB -0.817 29.212 30.300 -0.451 0.000 0.861 329 R HN 0.389 nan 8.270 nan 0.000 0.442 330 L N 0.977 122.206 121.223 0.010 0.000 2.017 330 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 330 L C 2.635 179.606 176.870 0.169 0.000 1.073 330 L CA 1.250 56.154 54.840 0.107 0.000 0.745 330 L CB -0.450 41.721 42.059 0.188 0.000 0.894 330 L HN 0.163 nan 8.230 nan 0.000 0.432 331 L N -0.619 120.726 121.223 0.203 0.000 2.093 331 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 331 L C 2.542 179.598 176.870 0.311 0.000 1.085 331 L CA 1.138 56.122 54.840 0.240 0.000 0.755 331 L CB -0.438 41.748 42.059 0.212 0.000 0.904 331 L HN 0.283 nan 8.230 nan 0.000 0.435 332 E N -0.232 120.117 120.200 0.248 0.000 2.150 332 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 332 E C 2.275 179.163 176.600 0.480 0.000 0.985 332 E CA 1.530 58.138 56.400 0.346 0.000 0.814 332 E CB -0.011 29.797 29.700 0.180 0.000 0.752 332 E HN 0.565 nan 8.360 nan 0.000 0.466 333 S N 0.455 116.327 115.700 0.286 0.000 2.406 333 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 333 S C 2.389 177.153 174.600 0.273 0.000 1.030 333 S CA 0.734 59.082 58.200 0.245 0.000 0.958 333 S CB -0.368 62.868 63.200 0.061 0.000 0.811 333 S HN 0.521 nan 8.310 nan 0.000 0.489 334 C N 1.593 121.025 119.300 0.219 0.000 2.780 334 C HA 0.377 4.837 4.460 -0.000 0.000 0.267 334 C C 2.567 177.626 174.990 0.114 0.000 1.266 334 C CA -0.511 58.589 59.018 0.137 0.000 1.709 334 C CB -1.805 26.026 27.740 0.151 0.000 1.975 334 C HN 0.794 nan 8.230 nan 0.000 0.582 335 W N 2.006 123.369 121.300 0.106 0.000 2.290 335 W HA -0.304 4.355 4.660 -0.001 0.000 0.318 335 W C 1.991 178.524 176.519 0.024 0.000 1.248 335 W CA 1.743 59.128 57.345 0.066 0.000 1.263 335 W CB -1.357 28.142 29.460 0.064 0.000 1.147 335 W HN 0.369 nan 8.180 nan 0.000 0.494 336 M N 2.087 121.230 119.600 -0.762 0.000 2.229 336 M HA -0.100 4.379 4.480 -0.000 0.000 0.264 336 M C 2.084 178.242 176.300 -0.237 0.000 1.063 336 M CA 2.091 57.003 55.300 -0.647 0.000 1.114 336 M CB -0.608 31.369 32.600 -1.037 0.000 1.387 336 M HN 0.089 nan 8.290 nan 0.000 0.420 337 E N -1.031 119.060 120.200 -0.180 0.000 2.110 337 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 337 E C 1.942 178.537 176.600 -0.008 0.000 0.988 337 E CA 1.533 57.898 56.400 -0.057 0.000 0.804 337 E CB -0.342 29.351 29.700 -0.013 0.000 0.745 337 E HN 0.377 nan 8.360 nan 0.000 0.458 338 V N 1.656 121.578 119.914 0.012 0.000 2.358 338 V HA -0.229 3.890 4.120 -0.000 0.000 0.246 338 V C 2.300 178.370 176.094 -0.040 0.000 1.047 338 V CA 1.339 63.627 62.300 -0.020 0.000 1.035 338 V CB -0.427 31.393 31.823 -0.005 0.000 0.658 338 V HN 0.253 nan 8.190 nan 0.000 0.452 339 L N -1.037 120.200 121.223 0.023 0.000 2.017 339 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 339 L C 2.531 179.403 176.870 0.003 0.000 1.073 339 L CA 1.832 56.695 54.840 0.039 0.000 0.745 339 L CB -0.439 41.700 42.059 0.133 0.000 0.894 339 L HN 0.306 nan 8.230 nan 0.000 0.432 340 M N -1.452 118.146 119.600 -0.004 0.000 2.296 340 M HA -0.201 4.278 4.480 -0.000 0.000 0.265 340 M C 2.211 178.510 176.300 -0.002 0.000 1.064 340 M CA 1.337 56.625 55.300 -0.021 0.000 1.109 340 M CB -0.188 32.408 32.600 -0.007 0.000 1.396 340 M HN 0.261 nan 8.290 nan 0.000 0.430 341 M N 0.509 120.124 119.600 0.025 0.000 2.200 341 M HA 0.038 4.518 4.480 -0.000 0.000 0.265 341 M C 1.954 178.317 176.300 0.105 0.000 1.066 341 M CA 1.665 57.000 55.300 0.059 0.000 1.127 341 M CB -0.803 31.827 32.600 0.049 0.000 1.379 341 M HN 0.177 nan 8.290 nan 0.000 0.420 342 G N 0.180 109.034 108.800 0.091 0.000 2.404 342 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 342 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 342 G C 1.408 176.301 174.900 -0.011 0.000 1.174 342 G CA 1.011 46.180 45.100 0.115 0.000 0.780 342 G HN 0.504 nan 8.290 nan 0.000 0.537 343 L N 0.380 121.550 121.223 -0.089 0.000 2.081 343 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 343 L C 2.737 179.484 176.870 -0.206 0.000 1.080 343 L CA 1.838 56.538 54.840 -0.233 0.000 0.754 343 L CB -0.316 41.508 42.059 -0.392 0.000 0.893 343 L HN 0.253 nan 8.230 nan 0.000 0.433 344 M N -2.204 117.332 119.600 -0.106 0.000 2.200 344 M HA -0.206 4.274 4.480 -0.000 0.000 0.265 344 M C 2.187 178.442 176.300 -0.075 0.000 1.066 344 M CA 1.869 57.135 55.300 -0.057 0.000 1.127 344 M CB -0.671 31.969 32.600 0.066 0.000 1.379 344 M HN 0.584 nan 8.290 nan 0.000 0.420 345 W N 2.007 123.105 121.300 -0.336 0.000 2.355 345 W HA -0.192 4.468 4.660 0.000 0.000 0.309 345 W C 1.973 178.294 176.519 -0.330 0.000 1.206 345 W CA 1.406 58.464 57.345 -0.479 0.000 1.284 345 W CB -0.252 28.574 29.460 -1.057 0.000 1.145 345 W HN 0.144 nan 8.180 nan 0.000 0.502 346 R N 0.146 120.439 120.500 -0.345 0.000 2.120 346 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 346 R C 2.146 178.291 176.300 -0.258 0.000 1.123 346 R CA 1.809 57.701 56.100 -0.345 0.000 0.975 346 R CB -0.577 29.612 30.300 -0.184 0.000 0.866 346 R HN 0.049 nan 8.270 nan 0.000 0.446 347 S N 0.561 116.128 115.700 -0.222 0.000 2.558 347 S HA 0.008 4.478 4.470 -0.000 0.000 0.217 347 S C 1.597 176.111 174.600 -0.143 0.000 0.975 347 S CA -0.047 58.077 58.200 -0.127 0.000 0.912 347 S CB 0.041 63.141 63.200 -0.167 0.000 0.776 347 S HN 0.132 nan 8.310 nan 0.000 0.526 348 I N 3.017 123.427 120.570 -0.266 0.000 2.145 348 I HA -0.242 3.928 4.170 -0.000 0.000 0.244 348 I C 0.991 176.931 176.117 -0.294 0.000 1.075 348 I CA 1.650 62.791 61.300 -0.264 0.000 1.332 348 I CB -0.057 37.705 38.000 -0.397 0.000 1.033 348 I HN 0.096 nan 8.210 nan 0.000 0.410 349 D N -0.604 119.523 120.400 -0.454 0.000 2.319 349 D HA 0.035 4.675 4.640 -0.000 0.000 0.230 349 D C 0.038 175.910 176.300 -0.714 0.000 1.094 349 D CA 0.475 54.142 54.000 -0.556 0.000 0.856 349 D CB -0.207 40.201 40.800 -0.653 0.000 0.915 349 D HN 0.489 nan 8.370 nan 0.000 0.517 350 H N 0.937 119.908 119.070 -0.166 0.000 2.348 350 H HA 0.199 4.755 4.556 -0.000 0.000 0.232 350 H C -2.291 172.975 175.328 -0.104 0.000 1.419 350 H CA -1.597 54.374 56.048 -0.128 0.000 1.416 350 H CB 0.707 30.387 29.762 -0.137 0.000 1.510 350 H HN 0.018 nan 8.280 nan 0.000 0.507 351 P HA -0.052 nan 4.420 nan 0.000 0.263 351 P C 1.186 178.482 177.300 -0.007 0.000 1.175 351 P CA 1.262 64.346 63.100 -0.027 0.000 0.761 351 P CB 0.876 32.553 31.700 -0.038 0.000 0.794 352 G N 1.961 110.755 108.800 -0.011 0.000 2.179 352 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 352 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 352 G C -0.039 174.853 174.900 -0.013 0.000 0.977 352 G CA 0.401 45.498 45.100 -0.005 0.000 0.641 352 G HN 0.618 nan 8.290 nan 0.000 0.533 353 K N -0.743 119.641 120.400 -0.027 0.000 2.395 353 K HA 0.795 5.115 4.320 -0.000 0.000 0.247 353 K C -0.525 176.004 176.600 -0.117 0.000 0.973 353 K CA -0.919 55.333 56.287 -0.059 0.000 0.828 353 K CB 2.149 34.619 32.500 -0.049 0.000 1.272 353 K HN 0.057 nan 8.250 nan 0.000 0.439 354 L N 3.121 124.240 121.223 -0.174 0.000 2.318 354 L HA 0.385 4.724 4.340 -0.000 0.000 0.277 354 L C -0.699 176.013 176.870 -0.262 0.000 1.008 354 L CA -0.825 53.831 54.840 -0.306 0.000 0.846 354 L CB 1.017 42.816 42.059 -0.433 0.000 1.220 354 L HN 0.473 nan 8.230 nan 0.000 0.423 355 I N 3.659 124.051 120.570 -0.296 0.000 2.227 355 I HA 0.019 4.189 4.170 -0.000 0.000 0.297 355 I C 0.883 176.859 176.117 -0.235 0.000 1.173 355 I CA 0.213 61.378 61.300 -0.225 0.000 1.356 355 I CB -0.449 37.406 38.000 -0.243 0.000 1.485 355 I HN 0.564 nan 8.210 nan 0.000 0.604 356 F N 3.094 122.950 119.950 -0.157 0.000 2.186 356 F HA 0.083 4.610 4.527 -0.000 0.000 0.299 356 F C 1.407 177.164 175.800 -0.071 0.000 1.090 356 F CA 0.904 58.836 58.000 -0.114 0.000 1.307 356 F CB 0.125 39.047 39.000 -0.130 0.000 1.019 356 F HN 0.522 nan 8.300 nan 0.000 0.489 357 A N -1.933 120.948 122.820 0.102 0.000 2.586 357 A HA 0.472 4.792 4.320 -0.000 0.000 0.291 357 A C -2.144 175.444 177.584 0.007 0.000 1.062 357 A CA -0.984 51.083 52.037 0.050 0.000 0.666 357 A CB 0.093 19.142 19.000 0.081 0.000 1.281 357 A HN -0.168 nan 8.150 nan 0.000 0.421 358 P HA -0.129 nan 4.420 nan 0.000 0.216 358 P C 0.247 177.543 177.300 -0.007 0.000 1.150 358 P CA 2.023 65.095 63.100 -0.047 0.000 0.843 358 P CB 0.057 31.726 31.700 -0.053 0.000 0.787 359 D N -1.864 118.556 120.400 0.034 0.000 2.427 359 D HA 0.133 4.773 4.640 -0.000 0.000 0.224 359 D C 0.119 176.512 176.300 0.156 0.000 1.157 359 D CA -0.158 53.887 54.000 0.074 0.000 0.828 359 D CB -0.412 40.425 40.800 0.061 0.000 0.974 359 D HN 0.065 nan 8.370 nan 0.000 0.498 360 L N 0.640 121.939 121.223 0.127 0.000 2.472 360 L HA 0.307 4.647 4.340 -0.000 0.000 0.256 360 L C -1.614 175.290 176.870 0.058 0.000 1.560 360 L CA -0.783 54.127 54.840 0.115 0.000 0.805 360 L CB 1.278 43.378 42.059 0.069 0.000 1.017 360 L HN -0.179 nan 8.230 nan 0.000 0.519 361 V N 3.546 123.493 119.914 0.054 0.000 2.350 361 V HA 0.490 4.609 4.120 -0.000 0.000 0.276 361 V C 0.179 176.258 176.094 -0.025 0.000 1.028 361 V CA -0.351 61.952 62.300 0.004 0.000 0.860 361 V CB 1.454 33.259 31.823 -0.030 0.000 0.990 361 V HN 0.387 nan 8.190 nan 0.000 0.453 362 L N 3.794 124.984 121.223 -0.055 0.000 2.334 362 L HA 0.672 5.012 4.340 -0.000 0.000 0.273 362 L C -0.446 176.387 176.870 -0.062 0.000 1.013 362 L CA -0.585 54.194 54.840 -0.102 0.000 0.816 362 L CB 2.124 44.049 42.059 -0.223 0.000 1.278 362 L HN 0.544 nan 8.230 nan 0.000 0.431 363 D N -0.015 120.396 120.400 0.019 0.000 2.384 363 D HA 0.287 4.926 4.640 -0.000 0.000 0.250 363 D C 0.868 177.254 176.300 0.145 0.000 1.029 363 D CA -0.528 53.503 54.000 0.051 0.000 0.990 363 D CB 1.735 42.569 40.800 0.057 0.000 1.175 363 D HN 0.356 nan 8.370 nan 0.000 0.532 364 R N 0.262 120.842 120.500 0.135 0.000 2.083 364 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 364 R C 0.686 177.079 176.300 0.154 0.000 1.137 364 R CA 1.596 57.810 56.100 0.189 0.000 0.951 364 R CB -0.054 30.315 30.300 0.115 0.000 0.851 364 R HN 0.561 nan 8.270 nan 0.000 0.434 365 D N 0.068 120.529 120.400 0.101 0.000 2.350 365 D HA -0.121 4.519 4.640 -0.000 0.000 0.216 365 D C 1.166 177.511 176.300 0.076 0.000 0.968 365 D CA 0.968 55.011 54.000 0.072 0.000 0.894 365 D CB 0.092 40.925 40.800 0.055 0.000 0.909 365 D HN 0.487 nan 8.370 nan 0.000 0.520 366 E N 0.138 120.406 120.200 0.113 0.000 2.318 366 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 366 E C 2.043 178.694 176.600 0.084 0.000 0.998 366 E CA 0.252 56.718 56.400 0.111 0.000 0.859 366 E CB 0.108 29.885 29.700 0.129 0.000 0.812 366 E HN 0.159 nan 8.360 nan 0.000 0.492 367 G N 1.301 110.157 108.800 0.094 0.000 2.848 367 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.208 367 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.208 367 G C 1.277 176.047 174.900 -0.217 0.000 1.152 367 G CA 0.038 44.992 45.100 -0.243 0.000 0.789 367 G HN 0.071 nan 8.290 nan 0.000 0.531 368 K N 0.198 120.554 120.400 -0.074 0.000 2.296 368 K HA -0.019 4.301 4.320 -0.000 0.000 0.200 368 K C 2.355 178.931 176.600 -0.039 0.000 1.048 368 K CA 1.043 57.298 56.287 -0.053 0.000 0.966 368 K CB -0.197 32.296 32.500 -0.011 0.000 0.754 368 K HN 0.508 nan 8.250 nan 0.000 0.466 369 C N -0.387 118.897 119.300 -0.026 0.000 2.539 369 C HA 0.197 4.657 4.460 -0.000 0.000 0.271 369 C C 0.676 175.655 174.990 -0.017 0.000 1.412 369 C CA -0.829 58.184 59.018 -0.008 0.000 1.729 369 C CB -1.142 26.609 27.740 0.018 0.000 1.739 369 C HN -0.117 nan 8.230 nan 0.000 0.570 370 V N 1.624 121.508 119.914 -0.051 0.000 2.447 370 V HA 0.304 4.424 4.120 -0.000 0.000 0.292 370 V C -0.091 175.989 176.094 -0.023 0.000 1.021 370 V CA -0.403 61.877 62.300 -0.032 0.000 0.850 370 V CB 1.290 33.079 31.823 -0.057 0.000 1.005 370 V HN 0.470 nan 8.190 nan 0.000 0.426 371 E N 3.359 123.571 120.200 0.020 0.000 2.529 371 E HA 0.257 4.607 4.350 -0.000 0.000 0.259 371 E C 1.355 178.018 176.600 0.105 0.000 0.966 371 E CA 1.287 57.703 56.400 0.028 0.000 0.937 371 E CB 0.394 30.100 29.700 0.010 0.000 0.923 371 E HN 1.116 nan 8.360 nan 0.000 0.468 372 G N 4.661 113.492 108.800 0.052 0.000 2.234 372 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 372 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 372 G C 0.773 175.666 174.900 -0.011 0.000 0.987 372 G CA 0.256 45.415 45.100 0.097 0.000 0.625 372 G HN 0.566 nan 8.290 nan 0.000 0.532 373 I N 0.227 120.680 120.570 -0.194 0.000 2.277 373 I HA 0.050 4.220 4.170 -0.000 0.000 0.243 373 I C 2.718 178.494 176.117 -0.570 0.000 1.094 373 I CA 1.606 62.569 61.300 -0.562 0.000 1.393 373 I CB -0.961 36.590 38.000 -0.749 0.000 1.078 373 I HN 0.308 nan 8.210 nan 0.000 0.417 374 L N 1.457 122.449 121.223 -0.385 0.000 2.021 374 L HA -0.273 4.066 4.340 -0.000 0.000 0.215 374 L C 2.504 179.323 176.870 -0.084 0.000 1.074 374 L CA 2.125 56.832 54.840 -0.221 0.000 0.760 374 L CB -0.819 41.180 42.059 -0.100 0.000 0.889 374 L HN 0.307 nan 8.230 nan 0.000 0.433 375 E N -0.440 119.721 120.200 -0.065 0.000 2.049 375 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 375 E C 2.241 178.856 176.600 0.025 0.000 1.007 375 E CA 2.220 58.619 56.400 -0.002 0.000 0.809 375 E CB -0.288 29.412 29.700 0.001 0.000 0.749 375 E HN 0.665 nan 8.360 nan 0.000 0.450 376 I N 0.276 120.838 120.570 -0.015 0.000 2.142 376 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 376 I C 2.233 178.480 176.117 0.218 0.000 1.078 376 I CA 0.798 62.129 61.300 0.053 0.000 1.343 376 I CB -0.368 37.628 38.000 -0.007 0.000 1.046 376 I HN 0.142 nan 8.210 nan 0.000 0.405 377 F N 1.323 121.274 119.950 0.001 0.000 2.120 377 F HA -0.274 4.253 4.527 -0.000 0.000 0.300 377 F C 2.394 178.207 175.800 0.022 0.000 1.095 377 F CA 1.275 59.291 58.000 0.026 0.000 1.249 377 F CB -1.294 37.721 39.000 0.025 0.000 0.995 377 F HN 0.178 nan 8.300 nan 0.000 0.480 378 D N -0.305 120.225 120.400 0.218 0.000 2.123 378 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 378 D C 2.476 178.841 176.300 0.107 0.000 0.992 378 D CA 1.156 55.233 54.000 0.128 0.000 0.833 378 D CB -0.371 40.484 40.800 0.091 0.000 0.954 378 D HN 0.250 nan 8.370 nan 0.000 0.455 379 M N -0.112 119.561 119.600 0.120 0.000 2.067 379 M HA -0.113 4.367 4.480 -0.000 0.000 0.260 379 M C 2.360 178.723 176.300 0.104 0.000 1.069 379 M CA 1.078 56.450 55.300 0.121 0.000 1.117 379 M CB -0.275 32.405 32.600 0.133 0.000 1.334 379 M HN -0.006 nan 8.290 nan 0.000 0.407 380 L N -0.008 121.277 121.223 0.102 0.000 2.042 380 L HA -0.237 4.102 4.340 -0.000 0.000 0.210 380 L C 2.398 179.283 176.870 0.026 0.000 1.076 380 L CA 1.228 56.102 54.840 0.057 0.000 0.749 380 L CB -0.733 41.338 42.059 0.021 0.000 0.893 380 L HN 0.341 nan 8.230 nan 0.000 0.432 381 L N -0.504 120.736 121.223 0.027 0.000 2.056 381 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 381 L C 2.884 179.761 176.870 0.011 0.000 1.078 381 L CA 1.156 56.000 54.840 0.007 0.000 0.749 381 L CB -0.657 41.414 42.059 0.020 0.000 0.901 381 L HN 0.241 nan 8.230 nan 0.000 0.433 382 A N -0.576 122.257 122.820 0.021 0.000 1.902 382 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 382 A C 2.339 179.900 177.584 -0.039 0.000 1.181 382 A CA 2.300 54.335 52.037 -0.004 0.000 0.623 382 A CB -0.872 18.134 19.000 0.009 0.000 0.818 382 A HN 0.383 nan 8.150 nan 0.000 0.443 383 T N -0.444 114.100 114.554 -0.017 0.000 2.821 383 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 383 T C 1.973 176.669 174.700 -0.007 0.000 1.046 383 T CA 1.768 63.828 62.100 -0.068 0.000 1.139 383 T CB -0.426 68.462 68.868 0.033 0.000 0.871 383 T HN 0.532 nan 8.240 nan 0.000 0.454 384 T N 1.440 116.045 114.554 0.085 0.000 2.746 384 T HA -0.105 4.244 4.350 -0.000 0.000 0.267 384 T C 2.302 177.053 174.700 0.085 0.000 1.039 384 T CA 1.445 63.633 62.100 0.147 0.000 1.142 384 T CB -0.458 68.437 68.868 0.044 0.000 0.866 384 T HN 0.366 nan 8.240 nan 0.000 0.444 385 S N 0.537 116.242 115.700 0.009 0.000 2.383 385 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 385 S C 2.181 176.757 174.600 -0.039 0.000 1.030 385 S CA 1.343 59.533 58.200 -0.016 0.000 1.002 385 S CB -0.186 62.996 63.200 -0.030 0.000 0.829 385 S HN 0.274 nan 8.310 nan 0.000 0.467 386 R N 0.424 120.859 120.500 -0.109 0.000 2.066 386 R HA 0.062 4.402 4.340 -0.000 0.000 0.232 386 R C 1.750 177.968 176.300 -0.137 0.000 1.131 386 R CA 1.867 57.851 56.100 -0.193 0.000 0.955 386 R CB -1.296 28.780 30.300 -0.372 0.000 0.851 386 R HN 0.462 nan 8.270 nan 0.000 0.432 387 F N 0.709 120.654 119.950 -0.007 0.000 2.161 387 F HA -0.059 4.468 4.527 -0.001 0.000 0.300 387 F C 2.492 178.304 175.800 0.021 0.000 1.089 387 F CA 1.706 59.723 58.000 0.028 0.000 1.282 387 F CB -0.550 38.490 39.000 0.067 0.000 1.010 387 F HN 0.102 nan 8.300 nan 0.000 0.485 388 R N 0.696 121.295 120.500 0.165 0.000 2.073 388 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 388 R C 2.079 178.403 176.300 0.041 0.000 1.134 388 R CA 1.981 58.121 56.100 0.067 0.000 0.952 388 R CB -0.324 29.981 30.300 0.009 0.000 0.850 388 R HN 0.292 nan 8.270 nan 0.000 0.433 389 E N 0.390 120.600 120.200 0.017 0.000 2.058 389 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 389 E C 1.939 178.549 176.600 0.017 0.000 0.997 389 E CA 1.619 58.018 56.400 -0.001 0.000 0.801 389 E CB -0.140 29.543 29.700 -0.028 0.000 0.746 389 E HN 0.374 nan 8.360 nan 0.000 0.450 390 L N 0.433 121.679 121.223 0.038 0.000 2.551 390 L HA -0.037 4.303 4.340 -0.000 0.000 0.228 390 L C 0.252 177.173 176.870 0.085 0.000 1.153 390 L CA 0.402 55.277 54.840 0.059 0.000 0.851 390 L CB -0.315 41.793 42.059 0.083 0.000 0.959 390 L HN 0.099 nan 8.230 nan 0.000 0.451 391 K N 0.803 121.258 120.400 0.092 0.000 3.244 391 K HA -0.195 4.125 4.320 -0.000 0.000 0.270 391 K C -0.074 176.614 176.600 0.148 0.000 1.016 391 K CA 0.074 56.417 56.287 0.094 0.000 0.754 391 K CB -1.533 31.000 32.500 0.054 0.000 1.326 391 K HN 0.095 nan 8.250 nan 0.000 0.465 392 L N 1.719 123.075 121.223 0.223 0.000 2.615 392 L HA -0.114 4.225 4.340 -0.000 0.000 0.284 392 L C 0.584 177.633 176.870 0.298 0.000 1.237 392 L CA 1.248 56.242 54.840 0.257 0.000 0.905 392 L CB 0.442 42.678 42.059 0.295 0.000 1.149 392 L HN 0.118 nan 8.230 nan 0.000 0.499 393 Q N 3.809 123.710 119.800 0.167 0.000 2.221 393 Q HA 0.088 4.428 4.340 -0.000 0.000 0.242 393 Q C 0.900 176.887 176.000 -0.021 0.000 0.940 393 Q CA -0.212 55.686 55.803 0.158 0.000 0.896 393 Q CB 0.926 29.708 28.738 0.073 0.000 1.226 393 Q HN 0.795 nan 8.270 nan 0.000 0.463 394 H N 1.759 120.757 119.070 -0.121 0.000 2.319 394 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 394 H C 0.963 176.119 175.328 -0.287 0.000 1.092 394 H CA 1.783 57.546 56.048 -0.475 0.000 1.302 394 H CB 0.648 30.391 29.762 -0.031 0.000 1.373 394 H HN 0.442 nan 8.280 nan 0.000 0.497 395 K N 0.233 120.540 120.400 -0.155 0.000 2.148 395 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 395 K C 2.154 178.655 176.600 -0.164 0.000 1.050 395 K CA 1.399 57.582 56.287 -0.173 0.000 0.942 395 K CB 0.085 32.568 32.500 -0.029 0.000 0.724 395 K HN 0.518 nan 8.250 nan 0.000 0.446 396 E N -0.090 120.032 120.200 -0.131 0.000 2.072 396 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 396 E C 1.864 178.370 176.600 -0.157 0.000 0.985 396 E CA 1.119 57.462 56.400 -0.096 0.000 0.801 396 E CB -0.202 29.477 29.700 -0.035 0.000 0.750 396 E HN 0.351 nan 8.360 nan 0.000 0.452 397 Y N 1.963 122.010 120.300 -0.422 0.000 2.165 397 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 397 Y C 1.870 177.530 175.900 -0.400 0.000 1.155 397 Y CA 1.384 59.173 58.100 -0.518 0.000 1.164 397 Y CB -0.401 37.480 38.460 -0.965 0.000 0.978 397 Y HN -0.074 nan 8.280 nan 0.000 0.513 398 L N -0.784 120.025 121.223 -0.690 0.000 2.012 398 L HA -0.303 4.036 4.340 -0.000 0.000 0.210 398 L C 2.684 179.343 176.870 -0.351 0.000 1.073 398 L CA 1.586 56.038 54.840 -0.645 0.000 0.748 398 L CB -1.071 40.713 42.059 -0.458 0.000 0.891 398 L HN 0.366 nan 8.230 nan 0.000 0.431 399 C N -1.156 118.010 119.300 -0.224 0.000 2.453 399 C HA -0.100 4.359 4.460 -0.000 0.000 0.277 399 C C 2.840 177.772 174.990 -0.098 0.000 1.262 399 C CA 0.307 59.256 59.018 -0.114 0.000 1.718 399 C CB -0.487 27.221 27.740 -0.053 0.000 2.031 399 C HN 0.338 nan 8.230 nan 0.000 0.480 400 V N 1.147 120.991 119.914 -0.116 0.000 2.287 400 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 400 V C 2.621 178.674 176.094 -0.069 0.000 1.053 400 V CA 1.904 64.166 62.300 -0.063 0.000 1.027 400 V CB -0.688 31.108 31.823 -0.045 0.000 0.646 400 V HN 0.534 nan 8.190 nan 0.000 0.447 401 K N -0.108 120.180 120.400 -0.187 0.000 2.063 401 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 401 K C 2.214 178.886 176.600 0.120 0.000 1.048 401 K CA 1.691 57.894 56.287 -0.140 0.000 0.928 401 K CB -0.324 31.902 32.500 -0.456 0.000 0.713 401 K HN 0.471 nan 8.250 nan 0.000 0.442 402 A N 0.763 123.652 122.820 0.116 0.000 1.969 402 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 402 A C 2.060 179.665 177.584 0.035 0.000 1.169 402 A CA 1.329 53.430 52.037 0.108 0.000 0.635 402 A CB -0.323 18.665 19.000 -0.019 0.000 0.810 402 A HN 0.275 nan 8.150 nan 0.000 0.445 403 M N -0.780 118.834 119.600 0.023 0.000 2.175 403 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 403 M C 1.987 178.317 176.300 0.050 0.000 1.063 403 M CA 1.230 56.545 55.300 0.024 0.000 1.119 403 M CB -0.419 32.192 32.600 0.019 0.000 1.377 403 M HN 0.373 nan 8.290 nan 0.000 0.415 404 I N 0.186 120.798 120.570 0.069 0.000 2.208 404 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 404 I C 2.417 178.594 176.117 0.101 0.000 1.097 404 I CA 1.061 62.411 61.300 0.083 0.000 1.363 404 I CB -0.359 37.692 38.000 0.085 0.000 1.051 404 I HN 0.287 nan 8.210 nan 0.000 0.413 405 L N 0.855 122.157 121.223 0.131 0.000 1.976 405 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 405 L C 2.240 179.155 176.870 0.075 0.000 1.071 405 L CA 1.914 56.822 54.840 0.113 0.000 0.746 405 L CB -0.539 41.547 42.059 0.045 0.000 0.890 405 L HN 0.105 nan 8.230 nan 0.000 0.432 406 L N -0.271 120.979 121.223 0.044 0.000 2.275 406 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 406 L C 2.015 178.915 176.870 0.051 0.000 1.119 406 L CA 1.324 56.195 54.840 0.052 0.000 0.790 406 L CB -0.694 41.380 42.059 0.026 0.000 0.919 406 L HN 0.520 nan 8.230 nan 0.000 0.443 407 N N -0.641 118.088 118.700 0.049 0.000 2.270 407 N HA -0.008 4.732 4.740 -0.000 0.000 0.198 407 N C 0.727 176.265 175.510 0.047 0.000 1.117 407 N CA -0.120 52.956 53.050 0.044 0.000 0.845 407 N CB 0.396 38.908 38.487 0.041 0.000 0.980 407 N HN 0.093 nan 8.380 nan 0.000 0.486 408 S N 0.254 115.989 115.700 0.057 0.000 2.763 408 S HA 0.083 4.553 4.470 -0.000 0.000 0.237 408 S C 0.856 175.480 174.600 0.039 0.000 0.966 408 S CA -0.131 58.102 58.200 0.055 0.000 1.017 408 S CB 0.182 63.428 63.200 0.076 0.000 0.780 408 S HN 0.412 nan 8.310 nan 0.000 0.476 409 S N 2.328 118.048 115.700 0.034 0.000 4.069 409 S HA 0.336 4.806 4.470 -0.000 0.000 0.192 409 S C 0.770 175.382 174.600 0.020 0.000 1.441 409 S CA -0.225 57.989 58.200 0.024 0.000 0.994 409 S CB -0.410 62.808 63.200 0.029 0.000 1.456 409 S HN 0.109 nan 8.310 nan 0.000 0.458 422 S N 0.779 116.478 115.700 -0.002 0.000 2.475 422 S HA 0.017 4.487 4.470 -0.000 0.000 0.224 422 S C 1.720 176.323 174.600 0.004 0.000 1.042 422 S CA 1.160 59.357 58.200 -0.004 0.000 0.935 422 S CB -0.077 63.129 63.200 0.010 0.000 0.801 422 S HN 0.382 nan 8.310 nan 0.000 0.509 423 S N 0.940 116.650 115.700 0.017 0.000 2.382 423 S HA -0.000 4.469 4.470 -0.000 0.000 0.228 423 S C 1.966 176.581 174.600 0.025 0.000 1.027 423 S CA 1.095 59.310 58.200 0.025 0.000 0.991 423 S CB -0.184 63.033 63.200 0.028 0.000 0.823 423 S HN 0.521 nan 8.310 nan 0.000 0.469 424 R N 0.627 121.139 120.500 0.019 0.000 2.093 424 R HA 0.136 4.476 4.340 -0.000 0.000 0.224 424 R C 2.473 178.800 176.300 0.044 0.000 1.101 424 R CA 1.026 57.142 56.100 0.026 0.000 0.979 424 R CB -0.065 30.239 30.300 0.007 0.000 0.877 424 R HN 0.235 nan 8.270 nan 0.000 0.441 425 K N 0.776 121.189 120.400 0.022 0.000 2.032 425 K HA -0.175 4.144 4.320 -0.000 0.000 0.209 425 K C 2.031 178.674 176.600 0.073 0.000 1.048 425 K CA 1.062 57.369 56.287 0.033 0.000 0.927 425 K CB -0.594 31.902 32.500 -0.007 0.000 0.712 425 K HN 0.122 nan 8.250 nan 0.000 0.441 426 L N 1.337 122.585 121.223 0.042 0.000 1.989 426 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 426 L C 2.331 179.234 176.870 0.056 0.000 1.071 426 L CA 2.166 57.033 54.840 0.044 0.000 0.749 426 L CB -0.979 41.099 42.059 0.031 0.000 0.890 426 L HN 0.190 nan 8.230 nan 0.000 0.431 427 A N -1.323 121.532 122.820 0.057 0.000 1.917 427 A HA -0.350 3.969 4.320 -0.000 0.000 0.219 427 A C 2.308 179.930 177.584 0.062 0.000 1.182 427 A CA 2.081 54.150 52.037 0.052 0.000 0.633 427 A CB -1.199 17.832 19.000 0.052 0.000 0.819 427 A HN 0.774 nan 8.150 nan 0.000 0.448 428 H N -0.626 118.443 119.070 -0.002 0.000 2.353 428 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 428 H C 1.826 177.149 175.328 -0.007 0.000 1.090 428 H CA 1.866 57.911 56.048 -0.006 0.000 1.327 428 H CB -0.234 29.522 29.762 -0.010 0.000 1.383 428 H HN 0.364 nan 8.280 nan 0.000 0.508 429 L N -0.635 120.607 121.223 0.031 0.000 2.017 429 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 429 L C 2.323 179.158 176.870 -0.059 0.000 1.073 429 L CA 1.174 56.000 54.840 -0.022 0.000 0.745 429 L CB -0.306 41.778 42.059 0.041 0.000 0.894 429 L HN 0.356 nan 8.230 nan 0.000 0.432 430 L N 0.125 121.333 121.223 -0.025 0.000 2.046 430 L HA -0.278 4.062 4.340 -0.000 0.000 0.208 430 L C 2.238 179.080 176.870 -0.048 0.000 1.077 430 L CA 1.924 56.751 54.840 -0.023 0.000 0.747 430 L CB -1.004 41.056 42.059 0.002 0.000 0.896 430 L HN 0.354 nan 8.230 nan 0.000 0.432 431 N N -0.330 118.326 118.700 -0.073 0.000 2.166 431 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 431 N C 1.770 177.205 175.510 -0.124 0.000 1.019 431 N CA 1.346 54.343 53.050 -0.087 0.000 0.856 431 N CB 0.057 38.485 38.487 -0.097 0.000 0.993 431 N HN 0.507 nan 8.380 nan 0.000 0.426 432 A N 0.949 123.651 122.820 -0.197 0.000 1.877 432 A HA -0.080 4.239 4.320 -0.000 0.000 0.216 432 A C 2.504 180.026 177.584 -0.104 0.000 1.186 432 A CA 1.544 53.468 52.037 -0.187 0.000 0.620 432 A CB -0.861 18.002 19.000 -0.227 0.000 0.822 432 A HN 0.194 nan 8.150 nan 0.000 0.443 433 V N -0.245 119.620 119.914 -0.082 0.000 2.427 433 V HA -0.206 3.913 4.120 -0.000 0.000 0.248 433 V C 2.708 178.786 176.094 -0.026 0.000 1.051 433 V CA 2.370 64.638 62.300 -0.053 0.000 1.048 433 V CB -1.268 30.525 31.823 -0.050 0.000 0.666 433 V HN 0.614 nan 8.190 nan 0.000 0.456 434 T N -0.357 114.183 114.554 -0.024 0.000 2.708 434 T HA -0.233 4.116 4.350 -0.000 0.000 0.266 434 T C 1.864 176.571 174.700 0.012 0.000 1.037 434 T CA 1.724 63.822 62.100 -0.003 0.000 1.146 434 T CB -0.433 68.432 68.868 -0.005 0.000 0.865 434 T HN 0.612 nan 8.240 nan 0.000 0.435 435 D N 1.296 121.694 120.400 -0.003 0.000 2.182 435 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 435 D C 2.238 178.578 176.300 0.067 0.000 0.986 435 D CA 1.287 55.297 54.000 0.018 0.000 0.847 435 D CB -0.092 40.694 40.800 -0.023 0.000 0.942 435 D HN 0.392 nan 8.370 nan 0.000 0.467 436 A N 0.805 123.652 122.820 0.045 0.000 1.873 436 A HA -0.116 4.203 4.320 -0.000 0.000 0.215 436 A C 2.259 179.958 177.584 0.190 0.000 1.186 436 A CA 1.149 53.250 52.037 0.107 0.000 0.616 436 A CB -0.800 18.217 19.000 0.027 0.000 0.823 436 A HN 0.357 nan 8.150 nan 0.000 0.442 437 L N 0.079 121.359 121.223 0.095 0.000 2.046 437 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 437 L C 2.334 179.248 176.870 0.074 0.000 1.077 437 L CA 1.869 56.752 54.840 0.071 0.000 0.747 437 L CB -0.554 41.525 42.059 0.033 0.000 0.896 437 L HN 0.147 nan 8.230 nan 0.000 0.432 438 V N -1.224 118.741 119.914 0.085 0.000 2.343 438 V HA -0.296 3.823 4.120 -0.000 0.000 0.247 438 V C 2.146 178.294 176.094 0.089 0.000 1.051 438 V CA 2.003 64.346 62.300 0.070 0.000 1.036 438 V CB -0.986 30.879 31.823 0.069 0.000 0.654 438 V HN 0.792 nan 8.190 nan 0.000 0.451 439 W N 0.651 121.940 121.300 -0.018 0.000 2.354 439 W HA -0.192 4.468 4.660 -0.000 0.000 0.315 439 W C 2.272 178.783 176.519 -0.013 0.000 1.206 439 W CA 2.135 59.471 57.345 -0.016 0.000 1.290 439 W CB -0.625 28.822 29.460 -0.021 0.000 1.152 439 W HN 0.040 nan 8.180 nan 0.000 0.489 440 V N 1.754 121.581 119.914 -0.145 0.000 2.250 440 V HA -0.386 3.734 4.120 -0.000 0.000 0.250 440 V C 2.311 178.192 176.094 -0.354 0.000 1.060 440 V CA 2.456 64.513 62.300 -0.405 0.000 1.030 440 V CB -1.070 30.700 31.823 -0.088 0.000 0.643 440 V HN 0.281 nan 8.190 nan 0.000 0.445 441 I N 0.298 120.761 120.570 -0.179 0.000 2.226 441 I HA -0.246 3.923 4.170 -0.000 0.000 0.245 441 I C 2.645 178.664 176.117 -0.163 0.000 1.100 441 I CA 1.478 62.701 61.300 -0.128 0.000 1.374 441 I CB -0.632 37.335 38.000 -0.055 0.000 1.057 441 I HN 0.307 nan 8.210 nan 0.000 0.413 442 A N 0.616 123.322 122.820 -0.191 0.000 1.972 442 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 442 A C 2.225 179.667 177.584 -0.238 0.000 1.169 442 A CA 1.426 53.360 52.037 -0.172 0.000 0.635 442 A CB -0.302 18.625 19.000 -0.122 0.000 0.810 442 A HN 0.215 nan 8.150 nan 0.000 0.446 443 K N 0.705 120.852 120.400 -0.422 0.000 2.211 443 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 443 K C 2.151 178.611 176.600 -0.234 0.000 1.050 443 K CA 1.336 57.382 56.287 -0.402 0.000 0.945 443 K CB -0.652 31.437 32.500 -0.685 0.000 0.732 443 K HN 0.689 nan 8.250 nan 0.000 0.451 444 S N -0.123 115.459 115.700 -0.197 0.000 2.469 444 S HA -0.064 4.406 4.470 -0.000 0.000 0.238 444 S C 1.615 176.165 174.600 -0.083 0.000 0.998 444 S CA 1.158 59.288 58.200 -0.117 0.000 0.957 444 S CB -0.459 62.688 63.200 -0.089 0.000 0.764 444 S HN 0.432 nan 8.310 nan 0.000 0.514 445 G N 1.559 110.306 108.800 -0.088 0.000 2.184 445 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 445 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 445 G C 0.209 175.085 174.900 -0.041 0.000 0.975 445 G CA 0.290 45.355 45.100 -0.058 0.000 0.642 445 G HN 1.063 nan 8.290 nan 0.000 0.536 446 I N 0.235 120.780 120.570 -0.042 0.000 3.060 446 I HA 0.575 4.745 4.170 -0.000 0.000 0.285 446 I C 1.163 177.266 176.117 -0.024 0.000 1.190 446 I CA -0.206 61.077 61.300 -0.028 0.000 1.363 446 I CB 0.517 38.502 38.000 -0.025 0.000 1.396 446 I HN 0.465 nan 8.210 nan 0.000 0.607 447 S N 2.361 118.051 115.700 -0.017 0.000 2.566 447 S HA -0.037 4.433 4.470 -0.000 0.000 0.280 447 S C 1.197 175.790 174.600 -0.012 0.000 1.343 447 S CA 0.119 58.312 58.200 -0.013 0.000 1.036 447 S CB 1.264 64.459 63.200 -0.009 0.000 0.866 447 S HN 0.838 nan 8.310 nan 0.000 0.526 448 S N 0.958 116.652 115.700 -0.009 0.000 2.374 448 S HA -0.229 4.241 4.470 -0.000 0.000 0.227 448 S C 1.962 176.559 174.600 -0.004 0.000 1.037 448 S CA 1.859 60.055 58.200 -0.006 0.000 1.024 448 S CB -0.730 62.469 63.200 -0.002 0.000 0.861 448 S HN 0.868 nan 8.310 nan 0.000 0.456 449 Q N 0.542 120.340 119.800 -0.003 0.000 2.119 449 Q HA -0.026 4.313 4.340 -0.000 0.000 0.201 449 Q C 2.034 178.032 176.000 -0.003 0.000 0.972 449 Q CA 1.619 57.421 55.803 -0.002 0.000 0.847 449 Q CB -0.429 28.308 28.738 -0.002 0.000 0.903 449 Q HN 0.418 nan 8.270 nan 0.000 0.433 450 Q N -0.221 119.576 119.800 -0.005 0.000 2.297 450 Q HA -0.053 4.286 4.340 -0.000 0.000 0.204 450 Q C 1.809 177.805 176.000 -0.006 0.000 0.962 450 Q CA 1.017 56.816 55.803 -0.006 0.000 0.879 450 Q CB 0.049 28.782 28.738 -0.008 0.000 0.947 450 Q HN 0.598 nan 8.270 nan 0.000 0.462 451 Q N -0.415 119.380 119.800 -0.009 0.000 2.083 451 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 451 Q C 2.136 178.136 176.000 -0.001 0.000 0.969 451 Q CA 1.320 57.117 55.803 -0.010 0.000 0.838 451 Q CB 0.191 28.920 28.738 -0.016 0.000 0.900 451 Q HN 0.249 nan 8.270 nan 0.000 0.436 452 S N 0.397 116.098 115.700 0.001 0.000 2.356 452 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 452 S C 1.904 176.509 174.600 0.008 0.000 1.032 452 S CA 0.998 59.202 58.200 0.006 0.000 1.005 452 S CB -0.074 63.129 63.200 0.006 0.000 0.867 452 S HN 0.294 nan 8.310 nan 0.000 0.449 453 M N 1.193 120.796 119.600 0.005 0.000 2.117 453 M HA -0.038 4.442 4.480 -0.000 0.000 0.262 453 M C 2.239 178.544 176.300 0.008 0.000 1.065 453 M CA 1.387 56.690 55.300 0.005 0.000 1.114 453 M CB -1.185 31.415 32.600 0.001 0.000 1.361 453 M HN 0.281 nan 8.290 nan 0.000 0.408 454 R N 0.316 120.822 120.500 0.009 0.000 2.081 454 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 454 R C 2.247 178.564 176.300 0.028 0.000 1.131 454 R CA 1.202 57.313 56.100 0.018 0.000 0.960 454 R CB -0.380 29.928 30.300 0.014 0.000 0.856 454 R HN 0.239 nan 8.270 nan 0.000 0.436 455 L N 0.795 122.032 121.223 0.023 0.000 2.012 455 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 455 L C 2.234 179.125 176.870 0.036 0.000 1.073 455 L CA 2.277 57.136 54.840 0.030 0.000 0.748 455 L CB -0.718 41.355 42.059 0.023 0.000 0.891 455 L HN 0.251 nan 8.230 nan 0.000 0.431 456 A N -0.676 122.160 122.820 0.027 0.000 1.898 456 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 456 A C 2.119 179.721 177.584 0.030 0.000 1.181 456 A CA 1.697 53.750 52.037 0.027 0.000 0.620 456 A CB -0.745 18.266 19.000 0.018 0.000 0.819 456 A HN 0.608 nan 8.150 nan 0.000 0.442 457 N N 0.104 118.817 118.700 0.022 0.000 2.188 457 N HA -0.067 4.672 4.740 -0.000 0.000 0.184 457 N C 1.706 177.231 175.510 0.025 0.000 1.018 457 N CA 1.186 54.241 53.050 0.008 0.000 0.858 457 N CB -0.388 38.095 38.487 -0.008 0.000 0.989 457 N HN 0.504 nan 8.380 nan 0.000 0.426 458 L N 0.717 121.984 121.223 0.073 0.000 2.027 458 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 458 L C 2.283 179.245 176.870 0.153 0.000 1.074 458 L CA 0.825 55.759 54.840 0.156 0.000 0.745 458 L CB -0.478 41.678 42.059 0.162 0.000 0.898 458 L HN 0.108 nan 8.230 nan 0.000 0.433 459 L N -0.974 120.311 121.223 0.103 0.000 2.083 459 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 459 L C 2.632 179.559 176.870 0.095 0.000 1.083 459 L CA 1.281 56.178 54.840 0.095 0.000 0.752 459 L CB -0.386 41.712 42.059 0.065 0.000 0.899 459 L HN 0.351 nan 8.230 nan 0.000 0.433 460 M N -0.721 118.925 119.600 0.077 0.000 2.374 460 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 460 M C 2.125 178.516 176.300 0.152 0.000 1.067 460 M CA 1.363 56.716 55.300 0.088 0.000 1.103 460 M CB -0.148 32.491 32.600 0.064 0.000 1.402 460 M HN 0.282 nan 8.290 nan 0.000 0.444 461 L N -0.104 121.172 121.223 0.088 0.000 2.291 461 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 461 L C 2.140 179.131 176.870 0.203 0.000 1.120 461 L CA 0.462 55.324 54.840 0.036 0.000 0.799 461 L CB -0.377 41.452 42.059 -0.383 0.000 0.925 461 L HN 0.352 nan 8.230 nan 0.000 0.446 462 L N -1.065 120.285 121.223 0.211 0.000 2.191 462 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 462 L C 2.558 179.516 176.870 0.146 0.000 1.103 462 L CA 0.876 55.837 54.840 0.201 0.000 0.769 462 L CB -0.452 41.699 42.059 0.153 0.000 0.908 462 L HN 0.248 nan 8.230 nan 0.000 0.438 463 S N -1.550 114.213 115.700 0.106 0.000 2.402 463 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 463 S C 1.784 176.354 174.600 -0.051 0.000 1.021 463 S CA 0.730 58.926 58.200 -0.007 0.000 0.974 463 S CB -0.314 62.824 63.200 -0.104 0.000 0.800 463 S HN 0.505 nan 8.310 nan 0.000 0.484 464 H N 0.278 119.380 119.070 0.054 0.000 2.428 464 H HA 0.074 4.630 4.556 -0.000 0.000 0.296 464 H C 2.224 177.625 175.328 0.121 0.000 1.062 464 H CA 1.255 57.347 56.048 0.074 0.000 1.350 464 H CB -0.216 29.548 29.762 0.005 0.000 1.403 464 H HN 0.245 nan 8.280 nan 0.000 0.533 465 V N 1.234 121.286 119.914 0.229 0.000 2.307 465 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 465 V C 2.670 178.831 176.094 0.111 0.000 1.045 465 V CA 1.848 64.257 62.300 0.182 0.000 1.024 465 V CB -0.442 31.506 31.823 0.207 0.000 0.651 465 V HN 0.219 nan 8.190 nan 0.000 0.449 466 R N -0.112 120.448 120.500 0.100 0.000 2.105 466 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 466 R C 2.383 178.721 176.300 0.063 0.000 1.135 466 R CA 2.010 58.147 56.100 0.062 0.000 0.967 466 R CB -0.941 29.396 30.300 0.061 0.000 0.861 466 R HN 0.726 nan 8.270 nan 0.000 0.442 467 H N -0.582 118.483 119.070 -0.008 0.000 2.321 467 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 467 H C 1.516 176.847 175.328 0.005 0.000 1.087 467 H CA 1.686 57.725 56.048 -0.016 0.000 1.319 467 H CB 0.028 29.763 29.762 -0.044 0.000 1.379 467 H HN 0.365 nan 8.280 nan 0.000 0.501 468 A N 0.098 122.881 122.820 -0.060 0.000 1.972 468 A HA -0.152 4.167 4.320 -0.000 0.000 0.219 468 A C 2.708 180.231 177.584 -0.101 0.000 1.169 468 A CA 1.609 53.590 52.037 -0.094 0.000 0.635 468 A CB -0.778 18.244 19.000 0.037 0.000 0.810 468 A HN 0.518 nan 8.150 nan 0.000 0.446 469 S N 0.061 115.712 115.700 -0.082 0.000 2.355 469 S HA -0.195 4.275 4.470 -0.000 0.000 0.222 469 S C 1.848 176.346 174.600 -0.170 0.000 1.031 469 S CA 1.662 59.784 58.200 -0.130 0.000 0.993 469 S CB -0.643 62.486 63.200 -0.119 0.000 0.859 469 S HN 0.755 nan 8.310 nan 0.000 0.453 470 N N 0.374 118.994 118.700 -0.133 0.000 2.120 470 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 470 N C 1.721 177.161 175.510 -0.118 0.000 1.024 470 N CA 1.183 54.169 53.050 -0.107 0.000 0.852 470 N CB -0.032 38.425 38.487 -0.051 0.000 1.003 470 N HN 0.275 nan 8.380 nan 0.000 0.424 471 K N 0.622 120.919 120.400 -0.170 0.000 2.097 471 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 471 K C 2.100 178.671 176.600 -0.048 0.000 1.050 471 K CA 0.884 57.098 56.287 -0.122 0.000 0.938 471 K CB -0.855 31.534 32.500 -0.185 0.000 0.718 471 K HN 0.235 nan 8.250 nan 0.000 0.442 472 G N 1.341 110.098 108.800 -0.071 0.000 2.418 472 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 472 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 472 G C 1.586 176.471 174.900 -0.025 0.000 1.158 472 G CA 0.515 45.596 45.100 -0.033 0.000 0.771 472 G HN 0.111 nan 8.290 nan 0.000 0.545 473 M N 0.260 119.788 119.600 -0.120 0.000 2.132 473 M HA -0.009 4.471 4.480 -0.000 0.000 0.263 473 M C 2.366 178.658 176.300 -0.013 0.000 1.065 473 M CA 1.162 56.383 55.300 -0.132 0.000 1.122 473 M CB -0.686 31.733 32.600 -0.302 0.000 1.365 473 M HN 0.432 nan 8.290 nan 0.000 0.411 474 E N -0.596 119.603 120.200 -0.003 0.000 2.110 474 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 474 E C 2.096 178.716 176.600 0.034 0.000 0.988 474 E CA 1.079 57.491 56.400 0.019 0.000 0.804 474 E CB -0.100 29.606 29.700 0.010 0.000 0.745 474 E HN 0.464 nan 8.360 nan 0.000 0.458 475 H N 0.453 119.510 119.070 -0.021 0.000 2.357 475 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 475 H C 2.296 177.631 175.328 0.010 0.000 1.082 475 H CA 1.508 57.549 56.048 -0.013 0.000 1.342 475 H CB -0.041 29.706 29.762 -0.025 0.000 1.389 475 H HN 0.268 nan 8.280 nan 0.000 0.511 476 L N 0.920 122.258 121.223 0.191 0.000 2.017 476 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 476 L C 2.531 179.462 176.870 0.102 0.000 1.073 476 L CA 1.372 56.313 54.840 0.168 0.000 0.745 476 L CB -1.123 41.048 42.059 0.186 0.000 0.894 476 L HN 0.258 nan 8.230 nan 0.000 0.432 477 L N 0.057 121.327 121.223 0.079 0.000 2.042 477 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 477 L C 2.266 179.149 176.870 0.021 0.000 1.076 477 L CA 2.319 57.196 54.840 0.063 0.000 0.749 477 L CB -1.053 41.042 42.059 0.060 0.000 0.893 477 L HN 0.606 nan 8.230 nan 0.000 0.432 478 N N -1.676 117.008 118.700 -0.027 0.000 2.106 478 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 478 N C 1.860 177.333 175.510 -0.061 0.000 1.029 478 N CA 1.266 54.275 53.050 -0.068 0.000 0.848 478 N CB -0.005 38.392 38.487 -0.149 0.000 1.007 478 N HN 0.244 nan 8.380 nan 0.000 0.423 479 M N 1.449 121.010 119.600 -0.064 0.000 2.108 479 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 479 M C 2.135 178.444 176.300 0.016 0.000 1.066 479 M CA 1.315 56.605 55.300 -0.017 0.000 1.107 479 M CB -1.099 31.526 32.600 0.041 0.000 1.356 479 M HN 0.206 nan 8.290 nan 0.000 0.406 480 K N -0.029 120.394 120.400 0.038 0.000 2.032 480 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 480 K C 2.039 178.653 176.600 0.024 0.000 1.048 480 K CA 1.813 58.126 56.287 0.044 0.000 0.927 480 K CB -0.162 32.377 32.500 0.066 0.000 0.712 480 K HN 0.358 nan 8.250 nan 0.000 0.441 481 C N 1.180 120.490 119.300 0.017 0.000 2.410 481 C HA -0.033 4.426 4.460 -0.000 0.000 0.281 481 C C 2.155 177.145 174.990 0.001 0.000 1.318 481 C CA 0.784 59.808 59.018 0.009 0.000 1.776 481 C CB -0.575 27.168 27.740 0.005 0.000 1.942 481 C HN 0.454 nan 8.230 nan 0.000 0.508 482 K N 0.172 120.569 120.400 -0.005 0.000 2.404 482 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 482 K C 0.211 176.808 176.600 -0.004 0.000 1.023 482 K CA 0.034 56.316 56.287 -0.009 0.000 1.094 482 K CB -0.156 32.333 32.500 -0.019 0.000 0.841 482 K HN 0.457 nan 8.250 nan 0.000 0.523 483 N N 0.035 118.735 118.700 0.001 0.000 2.721 483 N HA -0.174 4.565 4.740 -0.000 0.000 0.249 483 N C 0.307 175.816 175.510 -0.001 0.000 1.072 483 N CA 0.307 53.356 53.050 -0.002 0.000 0.710 483 N CB -1.202 37.281 38.487 -0.007 0.000 0.993 483 N HN -0.029 nan 8.380 nan 0.000 0.547 484 V N -1.020 118.898 119.914 0.007 0.000 3.052 484 V HA 0.038 4.158 4.120 -0.000 0.000 0.254 484 V C 0.836 176.944 176.094 0.023 0.000 1.100 484 V CA 1.226 63.533 62.300 0.012 0.000 1.112 484 V CB 0.314 32.144 31.823 0.012 0.000 0.738 484 V HN 0.369 nan 8.190 nan 0.000 0.469 485 V N -1.430 118.502 119.914 0.030 0.000 2.656 485 V HA 0.621 4.741 4.120 -0.000 0.000 0.307 485 V C -2.769 173.331 176.094 0.010 0.000 1.051 485 V CA -2.530 59.798 62.300 0.047 0.000 0.893 485 V CB 1.633 33.514 31.823 0.096 0.000 0.999 485 V HN 0.105 nan 8.190 nan 0.000 0.426 486 P HA 0.172 nan 4.420 nan 0.000 0.269 486 P C -0.232 176.871 177.300 -0.328 0.000 1.263 486 P CA 0.132 63.104 63.100 -0.213 0.000 0.813 486 P CB 1.187 32.709 31.700 -0.298 0.000 0.868 487 V N 6.104 125.918 119.914 -0.167 0.000 2.223 487 V HA 0.029 4.149 4.120 -0.000 0.000 0.249 487 V C 0.303 176.393 176.094 -0.006 0.000 1.233 487 V CA -0.579 61.730 62.300 0.016 0.000 1.131 487 V CB -1.919 29.942 31.823 0.065 0.000 1.298 487 V HN 0.356 nan 8.190 nan 0.000 0.498 488 Y N 1.814 122.110 120.300 -0.007 0.000 2.993 488 Y HA -0.112 4.438 4.550 -0.000 0.000 0.340 488 Y C 1.630 177.510 175.900 -0.034 0.000 1.273 488 Y CA -0.008 58.080 58.100 -0.019 0.000 1.545 488 Y CB -0.323 38.121 38.460 -0.025 0.000 1.275 488 Y HN 0.535 nan 8.280 nan 0.000 0.617 489 D N 0.965 121.429 120.400 0.108 0.000 2.412 489 D HA -0.274 4.366 4.640 -0.000 0.000 0.191 489 D C 2.055 178.365 176.300 0.015 0.000 1.019 489 D CA 2.120 56.148 54.000 0.047 0.000 0.866 489 D CB -0.289 40.533 40.800 0.037 0.000 0.966 489 D HN 0.600 nan 8.370 nan 0.000 0.459 490 L N -0.002 121.222 121.223 0.000 0.000 2.005 490 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 490 L C 2.213 179.000 176.870 -0.139 0.000 1.072 490 L CA 1.342 56.139 54.840 -0.071 0.000 0.744 490 L CB -0.916 41.090 42.059 -0.089 0.000 0.895 490 L HN 0.091 nan 8.230 nan 0.000 0.433 491 L N -0.962 120.190 121.223 -0.118 0.000 2.042 491 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 491 L C 2.357 179.167 176.870 -0.100 0.000 1.076 491 L CA 1.829 56.554 54.840 -0.191 0.000 0.749 491 L CB -0.899 41.125 42.059 -0.059 0.000 0.893 491 L HN 0.388 nan 8.230 nan 0.000 0.432 492 L N -0.218 121.010 121.223 0.007 0.000 2.012 492 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 492 L C 2.508 179.387 176.870 0.015 0.000 1.073 492 L CA 2.210 57.071 54.840 0.035 0.000 0.748 492 L CB -0.902 41.181 42.059 0.041 0.000 0.891 492 L HN 0.550 nan 8.230 nan 0.000 0.431 493 E N -1.140 119.050 120.200 -0.017 0.000 2.058 493 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 493 E C 2.127 178.716 176.600 -0.018 0.000 0.997 493 E CA 1.636 58.028 56.400 -0.012 0.000 0.801 493 E CB -0.049 29.635 29.700 -0.026 0.000 0.746 493 E HN 0.397 nan 8.360 nan 0.000 0.450 494 M N 0.407 119.924 119.600 -0.137 0.000 2.117 494 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 494 M C 2.456 178.838 176.300 0.136 0.000 1.065 494 M CA 0.926 56.100 55.300 -0.209 0.000 1.114 494 M CB -1.117 30.951 32.600 -0.886 0.000 1.361 494 M HN 0.263 nan 8.290 nan 0.000 0.408 495 L N 1.415 122.726 121.223 0.145 0.000 1.976 495 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 495 L C 2.010 179.050 176.870 0.282 0.000 1.071 495 L CA 1.971 57.026 54.840 0.357 0.000 0.746 495 L CB -1.109 41.106 42.059 0.261 0.000 0.890 495 L HN 0.241 nan 8.230 nan 0.000 0.432 496 N N 0.432 119.236 118.700 0.174 0.000 2.069 496 N HA -0.170 4.569 4.740 -0.000 0.000 0.191 496 N C 1.846 177.448 175.510 0.153 0.000 1.031 496 N CA 1.789 54.924 53.050 0.141 0.000 0.852 496 N CB -0.719 37.823 38.487 0.092 0.000 1.018 496 N HN 0.562 nan 8.380 nan 0.000 0.423 497 A N 1.055 123.966 122.820 0.152 0.000 1.908 497 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 497 A C 2.151 179.842 177.584 0.179 0.000 1.181 497 A CA 1.589 53.709 52.037 0.138 0.000 0.627 497 A CB -0.907 18.163 19.000 0.117 0.000 0.818 497 A HN 0.455 nan 8.150 nan 0.000 0.445 498 H N 0.479 119.660 119.070 0.186 0.000 2.326 498 H HA -0.114 4.442 4.556 0.000 0.000 0.301 498 H C 2.230 177.630 175.328 0.119 0.000 1.081 498 H CA 2.555 58.716 56.048 0.188 0.000 1.334 498 H CB -0.413 29.533 29.762 0.306 0.000 1.385 498 H HN 0.386 nan 8.280 nan 0.000 0.504 499 V N 0.471 120.588 119.914 0.339 0.000 2.515 499 V HA -0.048 4.072 4.120 -0.000 0.000 0.250 499 V C 1.762 177.914 176.094 0.095 0.000 1.058 499 V CA 1.025 63.457 62.300 0.221 0.000 1.064 499 V CB -1.021 30.912 31.823 0.184 0.000 0.675 499 V HN 0.152 nan 8.190 nan 0.000 0.461 500 L N 0.000 121.276 121.223 0.088 0.000 2.949 500 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 500 L CA 0.000 54.873 54.840 0.055 0.000 0.813 500 L CB 0.000 42.097 42.059 0.064 0.000 0.961 500 L HN 0.000 nan 8.230 nan 0.000 0.502