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 2qqj_1_A DATA FIRST_RESID 276 DATA SEQUENCE QcNVPLGMES GRIANEQISA SSTYSDGRWT PQQSRLHGDD NGWTPNLDSN DATA SEQUENCE KEYLQVDLRF LTMLTAIATQ GAISRETQNG YYVKSYKLEV STNGEDWMVY DATA SEQUENCE RHGKNHKVFQ ANNDATEVVL NKLHAPLLTR FVRIRPQTWH SGIALRLELF DATA SEQUENCE GcRVTDAPcS NMLGMLSGLI ADSQISASST QEXLWSPSAA RLVSSRSGWF DATA SEQUENCE PRIPQAQPGE EWLQVDLGTP KTVKGVIIQG ARGGXXXXAV EARAFVRKFK DATA SEQUENCE VSYSLNGKDW EYIQDPRTQQ PKLFEGNMHY DTPDIRRFDP IPAQYVRVYP DATA SEQUENCE ERWSPAGIGM RLEVLGcDWT 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 276 Q HA 0.000 nan 4.340 nan 0.000 0.214 276 Q C 0.000 176.015 176.000 0.026 0.000 1.003 276 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 276 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 277 c N 3.642 122.260 118.600 0.030 0.000 2.994 277 c HA 0.264 4.834 4.570 0.001 0.000 0.250 277 c C 0.456 174.581 174.090 0.057 0.000 1.814 277 c CA -0.141 56.212 56.329 0.041 0.000 1.730 277 c CB -0.669 41.862 42.510 0.034 0.000 3.258 277 c HN 0.658 nan 8.230 nan 0.000 0.472 278 N N 0.278 119.014 118.700 0.060 0.000 2.328 278 N HA 0.123 4.864 4.740 0.001 0.000 0.247 278 N C -0.437 175.183 175.510 0.184 0.000 1.165 278 N CA -0.069 53.026 53.050 0.075 0.000 0.873 278 N CB -0.081 38.401 38.487 -0.009 0.000 1.125 278 N HN 0.273 nan 8.380 nan 0.000 0.513 279 V N 2.431 122.451 119.914 0.177 0.000 2.461 279 V HA 0.302 4.423 4.120 0.001 0.000 0.275 279 V C -1.970 174.244 176.094 0.200 0.000 1.047 279 V CA -1.533 60.869 62.300 0.169 0.000 0.955 279 V CB 1.161 33.031 31.823 0.078 0.000 0.988 279 V HN 0.185 nan 8.190 nan 0.000 0.471 280 P HA 0.110 nan 4.420 nan 0.000 0.267 280 P C 0.534 177.751 177.300 -0.139 0.000 1.209 280 P CA 0.166 63.182 63.100 -0.140 0.000 0.763 280 P CB 0.798 32.458 31.700 -0.067 0.000 0.816 281 L N 1.999 123.088 121.223 -0.223 0.000 2.492 281 L HA 0.179 4.519 4.340 0.001 0.000 0.223 281 L C 1.653 178.454 176.870 -0.115 0.000 1.132 281 L CA 1.166 55.928 54.840 -0.131 0.000 0.850 281 L CB -0.410 41.571 42.059 -0.129 0.000 0.966 281 L HN 0.697 nan 8.230 nan 0.000 0.454 282 G N -2.467 106.248 108.800 -0.142 0.000 2.507 282 G HA2 -0.168 3.793 3.960 0.001 0.000 0.205 282 G HA3 -0.168 3.793 3.960 0.001 0.000 0.205 282 G C 0.795 175.636 174.900 -0.099 0.000 0.996 282 G CA -0.283 44.759 45.100 -0.097 0.000 0.776 282 G HN -0.130 nan 8.290 nan 0.000 0.532 283 M N 0.780 120.299 119.600 -0.135 0.000 2.064 283 M HA 0.084 4.564 4.480 0.001 0.000 0.260 283 M C 2.054 178.313 176.300 -0.069 0.000 1.073 283 M CA 2.029 57.263 55.300 -0.109 0.000 1.124 283 M CB -1.140 31.378 32.600 -0.137 0.000 1.326 283 M HN 0.450 nan 8.290 nan 0.000 0.410 284 E N 0.396 120.560 120.200 -0.061 0.000 2.110 284 E HA -0.166 4.184 4.350 0.001 0.000 0.193 284 E C 1.923 178.522 176.600 -0.003 0.000 0.988 284 E CA 1.815 58.212 56.400 -0.004 0.000 0.804 284 E CB 0.139 29.869 29.700 0.049 0.000 0.745 284 E HN 0.516 nan 8.360 nan 0.000 0.458 285 S N -1.489 114.200 115.700 -0.019 0.000 2.496 285 S HA 0.132 4.603 4.470 0.001 0.000 0.224 285 S C 1.603 176.193 174.600 -0.017 0.000 0.996 285 S CA 0.788 58.980 58.200 -0.013 0.000 0.927 285 S CB 0.510 63.701 63.200 -0.015 0.000 0.774 285 S HN 0.513 nan 8.310 nan 0.000 0.524 286 G N 1.717 110.501 108.800 -0.026 0.000 2.194 286 G HA2 -0.320 3.641 3.960 0.001 0.000 0.236 286 G HA3 -0.320 3.641 3.960 0.001 0.000 0.236 286 G C 0.867 175.751 174.900 -0.027 0.000 0.987 286 G CA 0.380 45.465 45.100 -0.025 0.000 0.635 286 G HN 0.576 nan 8.290 nan 0.000 0.520 287 R N 0.272 120.754 120.500 -0.029 0.000 2.115 287 R HA 0.183 4.523 4.340 0.001 0.000 0.230 287 R C 1.026 177.306 176.300 -0.033 0.000 1.111 287 R CA 0.802 56.887 56.100 -0.025 0.000 0.976 287 R CB -0.194 30.092 30.300 -0.023 0.000 0.870 287 R HN 0.462 nan 8.270 nan 0.000 0.445 288 I N 2.371 122.910 120.570 -0.051 0.000 2.308 288 I HA 0.128 4.298 4.170 0.001 0.000 0.293 288 I C 0.330 176.413 176.117 -0.057 0.000 1.078 288 I CA -0.593 60.668 61.300 -0.065 0.000 1.292 288 I CB 1.189 39.136 38.000 -0.088 0.000 1.423 288 I HN 0.200 nan 8.210 nan 0.000 0.493 289 A N 5.446 128.235 122.820 -0.052 0.000 2.406 289 A HA 0.139 4.459 4.320 0.001 0.000 0.243 289 A C 1.257 178.815 177.584 -0.043 0.000 1.082 289 A CA -0.287 51.725 52.037 -0.041 0.000 0.786 289 A CB 0.225 19.204 19.000 -0.036 0.000 1.029 289 A HN 0.742 nan 8.150 nan 0.000 0.495 290 N N 0.433 119.114 118.700 -0.031 0.000 2.137 290 N HA -0.172 4.568 4.740 0.001 0.000 0.190 290 N C 1.224 176.717 175.510 -0.028 0.000 1.017 290 N CA 1.996 55.030 53.050 -0.027 0.000 0.859 290 N CB -0.288 38.189 38.487 -0.017 0.000 1.002 290 N HN 0.742 nan 8.380 nan 0.000 0.428 291 E N 0.499 120.682 120.200 -0.028 0.000 2.338 291 E HA -0.071 4.280 4.350 0.001 0.000 0.197 291 E C 1.382 177.962 176.600 -0.033 0.000 1.007 291 E CA 0.588 56.973 56.400 -0.025 0.000 0.849 291 E CB -0.064 29.622 29.700 -0.024 0.000 0.774 291 E HN 0.502 nan 8.360 nan 0.000 0.506 292 Q N -0.403 119.365 119.800 -0.053 0.000 2.403 292 Q HA 0.187 4.527 4.340 0.001 0.000 0.203 292 Q C -0.156 175.808 176.000 -0.060 0.000 0.932 292 Q CA 0.161 55.919 55.803 -0.075 0.000 0.945 292 Q CB 0.528 29.196 28.738 -0.115 0.000 1.045 292 Q HN 0.268 nan 8.270 nan 0.000 0.511 293 I N 0.938 121.477 120.570 -0.052 0.000 2.378 293 I HA 0.276 4.446 4.170 0.001 0.000 0.291 293 I C -0.086 175.994 176.117 -0.060 0.000 0.992 293 I CA -0.568 60.691 61.300 -0.068 0.000 1.154 293 I CB 1.732 39.684 38.000 -0.078 0.000 1.315 293 I HN -0.070 nan 8.210 nan 0.000 0.448 294 S N 4.320 119.970 115.700 -0.083 0.000 2.671 294 S HA 0.983 5.453 4.470 0.001 0.000 0.277 294 S C -0.947 173.531 174.600 -0.202 0.000 1.165 294 S CA -0.723 57.428 58.200 -0.083 0.000 0.822 294 S CB 2.321 65.523 63.200 0.003 0.000 1.150 294 S HN 0.880 nan 8.310 nan 0.000 0.479 295 A N 0.500 123.197 122.820 -0.205 0.000 2.602 295 A HA 0.787 5.108 4.320 0.001 0.000 0.290 295 A C 0.821 178.196 177.584 -0.348 0.000 1.114 295 A CA -0.133 51.675 52.037 -0.381 0.000 0.683 295 A CB 0.650 19.300 19.000 -0.583 0.000 1.281 295 A HN 1.704 nan 8.150 nan 0.000 0.416 296 S N 0.117 115.387 115.700 -0.716 0.000 2.370 296 S HA 0.087 4.557 4.470 0.001 0.000 0.226 296 S C 0.959 175.445 174.600 -0.190 0.000 1.033 296 S CA 1.632 59.461 58.200 -0.620 0.000 1.011 296 S CB -0.657 62.036 63.200 -0.846 0.000 0.852 296 S HN 2.360 nan 8.310 nan 0.000 0.457 297 S N -1.659 114.030 115.700 -0.019 0.000 2.672 297 S HA 0.673 5.143 4.470 0.001 0.000 0.271 297 S C -0.901 173.834 174.600 0.224 0.000 1.171 297 S CA -0.368 57.868 58.200 0.061 0.000 0.817 297 S CB 1.572 64.773 63.200 0.001 0.000 1.150 297 S HN 0.339 nan 8.310 nan 0.000 0.478 298 T N 0.031 114.664 114.554 0.131 0.000 2.894 298 T HA 0.525 4.875 4.350 0.001 0.000 0.309 298 T C -1.890 172.848 174.700 0.064 0.000 1.208 298 T CA -0.435 61.753 62.100 0.147 0.000 1.016 298 T CB 0.981 69.987 68.868 0.230 0.000 1.192 298 T HN 0.667 nan 8.240 nan 0.000 0.491 299 Y N 2.619 122.857 120.300 -0.103 0.000 2.610 299 Y HA 0.224 4.774 4.550 0.001 0.000 0.332 299 Y C 1.894 177.770 175.900 -0.039 0.000 1.201 299 Y CA 0.636 58.655 58.100 -0.136 0.000 1.465 299 Y CB 0.894 39.213 38.460 -0.235 0.000 1.283 299 Y HN 0.733 nan 8.280 nan 0.000 0.563 300 S N 1.194 116.496 115.700 -0.663 0.000 2.474 300 S HA -0.176 4.294 4.470 0.001 0.000 0.235 300 S C 1.117 175.538 174.600 -0.299 0.000 0.997 300 S CA 1.058 59.010 58.200 -0.414 0.000 0.949 300 S CB -0.387 62.566 63.200 -0.412 0.000 0.766 300 S HN 0.826 nan 8.310 nan 0.000 0.517 301 D N 0.528 120.740 120.400 -0.313 0.000 2.355 301 D HA 0.194 4.835 4.640 0.001 0.000 0.218 301 D C 1.474 177.795 176.300 0.036 0.000 1.004 301 D CA 0.679 54.641 54.000 -0.064 0.000 0.880 301 D CB -0.861 39.969 40.800 0.050 0.000 0.911 301 D HN 0.593 nan 8.370 nan 0.000 0.528 302 G N 0.682 109.524 108.800 0.069 0.000 2.143 302 G HA2 -0.301 3.659 3.960 0.001 0.000 0.249 302 G HA3 -0.301 3.659 3.960 0.001 0.000 0.249 302 G C 1.014 175.968 174.900 0.090 0.000 0.981 302 G CA 0.127 45.273 45.100 0.076 0.000 0.665 302 G HN 0.335 nan 8.290 nan 0.000 0.528 303 R N -1.232 119.362 120.500 0.156 0.000 2.393 303 R HA 0.260 4.601 4.340 0.001 0.000 0.244 303 R C 0.006 176.084 176.300 -0.370 0.000 0.920 303 R CA -0.067 55.987 56.100 -0.076 0.000 1.076 303 R CB 0.012 30.259 30.300 -0.088 0.000 1.119 303 R HN 0.545 nan 8.270 nan 0.000 0.524 304 W N 1.297 122.613 121.300 0.026 0.000 1.259 304 W HA 0.132 4.793 4.660 0.001 0.000 0.299 304 W C 0.173 176.727 176.519 0.058 0.000 0.843 304 W CA -0.662 56.674 57.345 -0.015 0.000 2.171 304 W CB 0.140 29.514 29.460 -0.143 0.000 1.945 304 W HN -0.176 nan 8.180 nan 0.000 0.493 305 T N -2.198 112.486 114.554 0.216 0.000 2.898 305 T HA 0.144 4.494 4.350 0.001 0.000 0.301 305 T C -1.359 173.527 174.700 0.310 0.000 1.049 305 T CA -1.091 61.146 62.100 0.229 0.000 1.095 305 T CB 1.606 70.542 68.868 0.112 0.000 0.976 305 T HN -0.171 nan 8.240 nan 0.000 0.539 306 P HA -0.099 nan 4.420 nan 0.000 0.217 306 P C 1.321 178.653 177.300 0.054 0.000 1.148 306 P CA 1.015 64.178 63.100 0.105 0.000 0.828 306 P CB -0.027 31.615 31.700 -0.097 0.000 0.783 307 Q N -0.815 119.015 119.800 0.050 0.000 2.437 307 Q HA -0.080 4.261 4.340 0.001 0.000 0.210 307 Q C 1.734 177.751 176.000 0.028 0.000 0.972 307 Q CA 1.002 56.816 55.803 0.019 0.000 0.903 307 Q CB -0.742 28.002 28.738 0.010 0.000 0.967 307 Q HN 0.442 nan 8.270 nan 0.000 0.486 308 Q N -0.666 119.172 119.800 0.063 0.000 2.365 308 Q HA 0.050 4.390 4.340 0.001 0.000 0.203 308 Q C 0.798 176.844 176.000 0.078 0.000 0.929 308 Q CA 0.458 56.289 55.803 0.046 0.000 0.948 308 Q CB 0.383 29.130 28.738 0.014 0.000 1.043 308 Q HN 0.315 nan 8.270 nan 0.000 0.505 309 S N -0.439 115.316 115.700 0.092 0.000 2.710 309 S HA 0.132 4.602 4.470 0.001 0.000 0.224 309 S C 0.329 174.940 174.600 0.017 0.000 0.948 309 S CA -0.489 57.765 58.200 0.091 0.000 0.949 309 S CB 0.115 63.365 63.200 0.084 0.000 0.778 309 S HN 0.164 nan 8.310 nan 0.000 0.498 310 R N 0.902 121.404 120.500 0.003 0.000 2.389 310 R HA 0.330 4.671 4.340 0.001 0.000 0.295 310 R C -0.313 175.973 176.300 -0.023 0.000 1.075 310 R CA -0.727 55.361 56.100 -0.021 0.000 1.005 310 R CB 0.422 30.714 30.300 -0.014 0.000 0.987 310 R HN 0.276 nan 8.270 nan 0.000 0.452 311 L N 4.316 125.503 121.223 -0.060 0.000 2.559 311 L HA -0.142 4.199 4.340 0.001 0.000 0.282 311 L C 0.582 177.414 176.870 -0.064 0.000 1.232 311 L CA 1.050 55.809 54.840 -0.136 0.000 0.885 311 L CB -0.153 41.803 42.059 -0.171 0.000 1.131 311 L HN 0.732 nan 8.230 nan 0.000 0.498 312 H N 0.688 119.775 119.070 0.029 0.000 3.179 312 H HA -0.165 4.392 4.556 0.001 0.000 0.250 312 H C 0.815 176.151 175.328 0.014 0.000 1.142 312 H CA 0.706 56.769 56.048 0.025 0.000 1.165 312 H CB -1.919 27.857 29.762 0.022 0.000 1.253 312 H HN 0.784 nan 8.280 nan 0.000 0.325 313 G N 1.370 110.217 108.800 0.079 0.000 2.491 313 G HA2 0.200 4.160 3.960 0.001 0.000 0.238 313 G HA3 0.200 4.160 3.960 0.001 0.000 0.238 313 G C 0.926 175.845 174.900 0.033 0.000 1.277 313 G CA 0.401 45.527 45.100 0.044 0.000 0.851 313 G HN 0.385 nan 8.290 nan 0.000 0.573 314 D N -0.208 120.199 120.400 0.012 0.000 2.349 314 D HA 0.013 4.653 4.640 0.001 0.000 0.214 314 D C -0.012 176.267 176.300 -0.035 0.000 1.063 314 D CA -0.199 53.802 54.000 0.002 0.000 0.847 314 D CB 0.620 41.423 40.800 0.005 0.000 0.933 314 D HN 0.210 nan 8.370 nan 0.000 0.513 315 D N 0.529 120.890 120.400 -0.065 0.000 2.462 315 D HA 0.194 4.834 4.640 0.001 0.000 0.249 315 D C 0.074 176.236 176.300 -0.229 0.000 1.117 315 D CA -0.318 53.602 54.000 -0.133 0.000 0.900 315 D CB 0.070 40.796 40.800 -0.122 0.000 1.039 315 D HN -0.167 nan 8.370 nan 0.000 0.516 316 N N 1.587 120.100 118.700 -0.311 0.000 1.175 316 N HA -0.193 4.548 4.740 0.001 0.000 0.114 316 N C 0.400 175.791 175.510 -0.200 0.000 0.804 316 N CA 1.570 54.289 53.050 -0.552 0.000 0.858 316 N CB -1.204 36.421 38.487 -1.437 0.000 1.032 316 N HN 0.612 nan 8.380 nan 0.000 0.617 317 G N -2.518 106.219 108.800 -0.106 0.000 2.554 317 G HA2 0.403 4.363 3.960 0.001 0.000 0.306 317 G HA3 0.403 4.363 3.960 0.001 0.000 0.306 317 G C -2.127 172.983 174.900 0.350 0.000 1.320 317 G CA -0.165 45.050 45.100 0.193 0.000 0.800 317 G HN 0.610 nan 8.290 nan 0.000 0.481 318 W N 1.319 122.718 121.300 0.165 0.000 2.287 318 W HA 0.704 5.364 4.660 0.001 0.000 0.313 318 W C -0.516 176.067 176.519 0.106 0.000 1.267 318 W CA -0.065 57.359 57.345 0.132 0.000 1.201 318 W CB 1.358 30.839 29.460 0.035 0.000 1.196 318 W HN 0.447 nan 8.180 nan 0.000 0.536 319 T N 8.977 122.998 114.554 -0.888 0.000 2.921 319 T HA 0.351 4.702 4.350 0.001 0.000 0.297 319 T C -2.532 171.409 174.700 -1.265 0.000 1.013 319 T CA -1.129 60.213 62.100 -1.263 0.000 0.990 319 T CB 2.122 70.343 68.868 -1.079 0.000 1.023 319 T HN 0.225 nan 8.240 nan 0.000 0.447 320 P HA 0.267 nan 4.420 nan 0.000 0.277 320 P C 0.444 177.571 177.300 -0.289 0.000 1.271 320 P CA -0.316 62.455 63.100 -0.548 0.000 0.795 320 P CB 1.057 32.504 31.700 -0.423 0.000 1.101 321 N N -0.704 117.926 118.700 -0.118 0.000 2.331 321 N HA -0.012 4.728 4.740 0.001 0.000 0.180 321 N C 0.167 175.634 175.510 -0.072 0.000 1.019 321 N CA 0.967 53.991 53.050 -0.044 0.000 0.881 321 N CB -0.275 38.175 38.487 -0.061 0.000 0.972 321 N HN 0.306 nan 8.380 nan 0.000 0.435 322 L N 0.043 121.183 121.223 -0.137 0.000 2.354 322 L HA 0.367 4.707 4.340 0.001 0.000 0.269 322 L C -0.957 175.748 176.870 -0.276 0.000 1.005 322 L CA -0.975 53.775 54.840 -0.151 0.000 0.819 322 L CB 2.002 44.008 42.059 -0.089 0.000 1.311 322 L HN -0.113 nan 8.230 nan 0.000 0.423 323 D N 2.177 122.385 120.400 -0.321 0.000 2.411 323 D HA 0.363 5.003 4.640 0.001 0.000 0.225 323 D C -0.321 175.810 176.300 -0.282 0.000 1.156 323 D CA 0.197 53.853 54.000 -0.572 0.000 0.874 323 D CB 1.288 41.694 40.800 -0.658 0.000 1.034 323 D HN 0.553 nan 8.370 nan 0.000 0.502 324 S N 1.032 116.578 115.700 -0.256 0.000 2.638 324 S HA 0.294 4.764 4.470 0.001 0.000 0.274 324 S C 0.445 175.149 174.600 0.174 0.000 1.157 324 S CA -0.933 57.340 58.200 0.121 0.000 0.826 324 S CB 1.334 64.588 63.200 0.090 0.000 1.139 324 S HN 0.199 nan 8.310 nan 0.000 0.474 325 N N 0.294 119.207 118.700 0.354 0.000 2.449 325 N HA 0.066 4.807 4.740 0.001 0.000 0.191 325 N C 0.556 176.193 175.510 0.212 0.000 1.161 325 N CA 0.031 53.273 53.050 0.321 0.000 0.863 325 N CB -0.284 38.388 38.487 0.308 0.000 0.980 325 N HN 0.637 nan 8.380 nan 0.000 0.458 326 K N -0.275 120.220 120.400 0.159 0.000 2.393 326 K HA 0.103 4.423 4.320 0.001 0.000 0.193 326 K C -0.181 176.506 176.600 0.144 0.000 1.026 326 K CA 0.102 56.472 56.287 0.139 0.000 1.064 326 K CB 0.438 32.998 32.500 0.099 0.000 0.833 326 K HN 0.288 nan 8.250 nan 0.000 0.521 327 E N 1.022 121.289 120.200 0.113 0.000 2.319 327 E HA 0.173 4.523 4.350 0.001 0.000 0.268 327 E C -0.543 176.185 176.600 0.213 0.000 1.050 327 E CA -0.304 56.145 56.400 0.082 0.000 0.878 327 E CB 0.901 30.632 29.700 0.052 0.000 1.066 327 E HN 0.038 nan 8.360 nan 0.000 0.406 328 Y N -1.131 119.239 120.300 0.116 0.000 2.581 328 Y HA 0.560 5.110 4.550 0.001 0.000 0.337 328 Y C -1.544 174.035 175.900 -0.535 0.000 1.108 328 Y CA -1.495 56.546 58.100 -0.098 0.000 1.033 328 Y CB 0.720 39.090 38.460 -0.149 0.000 1.318 328 Y HN 0.309 nan 8.280 nan 0.000 0.459 329 L N 3.076 123.969 121.223 -0.549 0.000 2.295 329 L HA 0.585 4.926 4.340 0.001 0.000 0.285 329 L C -0.680 176.050 176.870 -0.233 0.000 1.035 329 L CA -0.354 54.021 54.840 -0.776 0.000 0.806 329 L CB 1.728 43.262 42.059 -0.876 0.000 1.214 329 L HN 0.885 nan 8.230 nan 0.000 0.426 330 Q N 3.602 123.314 119.800 -0.147 0.000 2.340 330 Q HA 0.704 5.044 4.340 0.001 0.000 0.268 330 Q C -2.003 173.991 176.000 -0.011 0.000 1.031 330 Q CA -0.774 55.038 55.803 0.016 0.000 0.804 330 Q CB 2.105 30.938 28.738 0.159 0.000 1.286 330 Q HN 0.579 nan 8.270 nan 0.000 0.448 331 V N 3.260 123.183 119.914 0.015 0.000 2.487 331 V HA 0.275 4.396 4.120 0.001 0.000 0.298 331 V C -0.920 175.141 176.094 -0.054 0.000 1.028 331 V CA -0.786 61.492 62.300 -0.037 0.000 0.860 331 V CB 1.793 33.562 31.823 -0.090 0.000 0.991 331 V HN 0.811 nan 8.190 nan 0.000 0.427 332 D N 3.827 124.129 120.400 -0.162 0.000 2.373 332 D HA 0.359 5.000 4.640 0.001 0.000 0.227 332 D C 0.657 176.708 176.300 -0.416 0.000 1.091 332 D CA -0.218 53.487 54.000 -0.491 0.000 0.840 332 D CB 1.558 42.065 40.800 -0.489 0.000 1.060 332 D HN 0.422 nan 8.370 nan 0.000 0.502 333 L N 3.725 124.692 121.223 -0.428 0.000 2.492 333 L HA 0.110 4.450 4.340 0.001 0.000 0.223 333 L C 1.652 178.292 176.870 -0.384 0.000 1.132 333 L CA -0.157 54.508 54.840 -0.292 0.000 0.850 333 L CB -0.146 41.800 42.059 -0.189 0.000 0.966 333 L HN 0.437 nan 8.230 nan 0.000 0.454 334 R N -1.959 118.190 120.500 -0.584 0.000 3.471 334 R HA -0.205 4.136 4.340 0.001 0.000 0.317 334 R C -0.215 175.510 176.300 -0.958 0.000 0.656 334 R CA 1.685 57.278 56.100 -0.844 0.000 1.624 334 R CB -1.618 28.054 30.300 -1.047 0.000 1.657 334 R HN 0.279 nan 8.270 nan 0.000 0.468 335 F N 0.920 120.780 119.950 -0.150 0.000 2.563 335 F HA 0.512 5.040 4.527 0.001 0.000 0.316 335 F C 1.053 176.792 175.800 -0.102 0.000 1.076 335 F CA -1.146 56.791 58.000 -0.105 0.000 0.921 335 F CB 1.096 40.048 39.000 -0.079 0.000 1.209 335 F HN -0.213 nan 8.300 nan 0.000 0.462 336 L N 2.301 123.588 121.223 0.108 0.000 2.559 336 L HA 0.143 4.484 4.340 0.001 0.000 0.274 336 L C -0.279 176.617 176.870 0.043 0.000 1.205 336 L CA 0.803 55.667 54.840 0.040 0.000 0.907 336 L CB 0.131 42.209 42.059 0.032 0.000 1.153 336 L HN 0.706 nan 8.230 nan 0.000 0.490 337 T N 3.903 118.465 114.554 0.014 0.000 2.933 337 T HA 0.343 4.694 4.350 0.001 0.000 0.305 337 T C -0.514 174.189 174.700 0.004 0.000 1.092 337 T CA -0.687 61.420 62.100 0.012 0.000 1.008 337 T CB 1.879 70.749 68.868 0.002 0.000 1.102 337 T HN 0.363 nan 8.240 nan 0.000 0.469 338 M N 3.518 123.124 119.600 0.010 0.000 2.162 338 M HA 0.534 5.014 4.480 0.001 0.000 0.356 338 M C -1.263 175.044 176.300 0.012 0.000 1.303 338 M CA -0.969 54.339 55.300 0.013 0.000 1.116 338 M CB 0.018 32.630 32.600 0.021 0.000 1.632 338 M HN 0.519 nan 8.290 nan 0.000 0.469 339 L N 5.489 126.714 121.223 0.002 0.000 2.282 339 L HA 0.575 4.915 4.340 0.001 0.000 0.288 339 L C 0.674 177.544 176.870 -0.000 0.000 1.033 339 L CA 0.455 55.291 54.840 -0.005 0.000 0.807 339 L CB 1.350 43.384 42.059 -0.041 0.000 1.209 339 L HN 0.986 nan 8.230 nan 0.000 0.423 340 T N 1.155 115.729 114.554 0.033 0.000 2.955 340 T HA 0.730 5.081 4.350 0.001 0.000 0.251 340 T C 0.371 175.093 174.700 0.036 0.000 1.002 340 T CA 0.351 62.473 62.100 0.036 0.000 0.970 340 T CB 0.332 69.229 68.868 0.049 0.000 1.091 340 T HN 0.739 nan 8.240 nan 0.000 0.495 341 A N 0.411 123.282 122.820 0.084 0.000 2.608 341 A HA 0.755 5.076 4.320 0.001 0.000 0.292 341 A C -1.972 175.749 177.584 0.229 0.000 1.066 341 A CA -0.975 51.119 52.037 0.095 0.000 0.676 341 A CB 0.996 19.976 19.000 -0.033 0.000 1.277 341 A HN 0.374 nan 8.150 nan 0.000 0.413 342 I N 0.551 121.208 120.570 0.145 0.000 2.569 342 I HA 0.633 4.803 4.170 0.001 0.000 0.290 342 I C 0.156 176.387 176.117 0.190 0.000 1.088 342 I CA -0.595 60.776 61.300 0.119 0.000 1.047 342 I CB 2.187 40.127 38.000 -0.100 0.000 1.237 342 I HN 0.861 nan 8.210 nan 0.000 0.421 343 A N 3.816 126.797 122.820 0.269 0.000 2.342 343 A HA 0.921 5.242 4.320 0.001 0.000 0.323 343 A C -0.291 177.334 177.584 0.068 0.000 1.125 343 A CA -0.481 51.684 52.037 0.214 0.000 0.785 343 A CB 1.399 20.623 19.000 0.373 0.000 1.221 343 A HN 0.713 nan 8.150 nan 0.000 0.463 344 T N 0.018 114.611 114.554 0.064 0.000 2.906 344 T HA 0.771 5.121 4.350 0.001 0.000 0.295 344 T C -0.637 174.088 174.700 0.041 0.000 1.061 344 T CA -0.676 61.442 62.100 0.030 0.000 1.000 344 T CB 1.515 70.406 68.868 0.040 0.000 1.103 344 T HN 0.692 nan 8.240 nan 0.000 0.486 345 Q N -0.076 119.745 119.800 0.034 0.000 2.484 345 Q HA 0.669 5.009 4.340 0.001 0.000 0.285 345 Q C 0.405 176.482 176.000 0.128 0.000 1.097 345 Q CA -1.323 54.512 55.803 0.054 0.000 0.802 345 Q CB 2.267 31.007 28.738 0.004 0.000 1.444 345 Q HN 0.975 nan 8.270 nan 0.000 0.429 346 G N 0.035 108.940 108.800 0.175 0.000 2.546 346 G HA2 0.711 4.672 3.960 0.001 0.000 0.239 346 G HA3 0.711 4.672 3.960 0.001 0.000 0.239 346 G C -1.039 174.003 174.900 0.237 0.000 1.476 346 G CA 0.077 45.336 45.100 0.266 0.000 1.064 346 G HN 0.652 nan 8.290 nan 0.000 0.561 347 A N -1.677 121.330 122.820 0.312 0.000 2.605 347 A HA 0.616 4.936 4.320 0.001 0.000 0.294 347 A C -1.162 176.649 177.584 0.378 0.000 1.062 347 A CA -0.609 51.611 52.037 0.305 0.000 0.682 347 A CB 0.925 20.130 19.000 0.342 0.000 1.278 347 A HN 0.556 nan 8.150 nan 0.000 0.410 348 I N 1.493 122.226 120.570 0.272 0.000 2.359 348 I HA 0.346 4.516 4.170 0.001 0.000 0.294 348 I C 0.934 177.223 176.117 0.286 0.000 0.987 348 I CA -0.460 60.996 61.300 0.260 0.000 1.225 348 I CB 1.931 40.016 38.000 0.143 0.000 1.366 348 I HN 0.640 nan 8.210 nan 0.000 0.466 349 S N 5.837 121.795 115.700 0.429 0.000 2.516 349 S HA 0.115 4.585 4.470 0.001 0.000 0.282 349 S C 1.453 176.136 174.600 0.139 0.000 1.286 349 S CA -0.416 58.007 58.200 0.371 0.000 1.066 349 S CB 0.461 64.015 63.200 0.590 0.000 0.884 349 S HN 0.518 nan 8.310 nan 0.000 0.491 350 R N 3.489 123.988 120.500 -0.000 0.000 2.105 350 R HA -0.098 4.243 4.340 0.001 0.000 0.239 350 R C 1.493 177.812 176.300 0.031 0.000 1.135 350 R CA 1.796 57.890 56.100 -0.010 0.000 0.967 350 R CB -0.508 29.747 30.300 -0.075 0.000 0.861 350 R HN 0.710 nan 8.270 nan 0.000 0.442 351 E N -1.124 119.113 120.200 0.062 0.000 2.122 351 E HA -0.056 4.295 4.350 0.001 0.000 0.190 351 E C 1.753 178.413 176.600 0.100 0.000 0.977 351 E CA 1.615 58.062 56.400 0.079 0.000 0.820 351 E CB 0.070 29.833 29.700 0.105 0.000 0.770 351 E HN 0.463 nan 8.360 nan 0.000 0.462 352 T N -3.665 110.974 114.554 0.141 0.000 2.971 352 T HA 0.112 4.463 4.350 0.001 0.000 0.252 352 T C 1.053 175.816 174.700 0.104 0.000 1.022 352 T CA 0.252 62.428 62.100 0.126 0.000 0.980 352 T CB 0.329 69.294 68.868 0.162 0.000 1.044 352 T HN 0.075 nan 8.240 nan 0.000 0.501 353 Q N 0.182 120.051 119.800 0.115 0.000 2.362 353 Q HA -0.166 4.174 4.340 0.001 0.000 0.220 353 Q C -0.949 175.096 176.000 0.076 0.000 0.713 353 Q CA 0.474 56.331 55.803 0.090 0.000 1.345 353 Q CB -1.258 27.514 28.738 0.057 0.000 1.570 353 Q HN 0.569 nan 8.270 nan 0.000 0.701 354 N N 0.085 118.837 118.700 0.086 0.000 2.525 354 N HA 0.346 5.086 4.740 0.001 0.000 0.271 354 N C 0.089 175.503 175.510 -0.160 0.000 1.194 354 N CA 1.039 54.045 53.050 -0.073 0.000 0.964 354 N CB 1.074 39.467 38.487 -0.156 0.000 1.126 354 N HN 0.324 nan 8.380 nan 0.000 0.452 355 G N 0.708 109.345 108.800 -0.271 0.000 2.371 355 G HA2 0.575 4.535 3.960 0.001 0.000 0.326 355 G HA3 0.575 4.535 3.960 0.001 0.000 0.326 355 G C -1.379 173.308 174.900 -0.355 0.000 1.127 355 G CA -0.260 44.760 45.100 -0.133 0.000 0.885 355 G HN 0.441 nan 8.290 nan 0.000 0.477 356 Y N 0.185 120.615 120.300 0.217 0.000 2.504 356 Y HA 0.576 5.126 4.550 0.001 0.000 0.344 356 Y C -0.589 175.457 175.900 0.244 0.000 1.023 356 Y CA -0.938 57.224 58.100 0.104 0.000 1.020 356 Y CB 2.460 40.856 38.460 -0.105 0.000 1.282 356 Y HN 0.786 nan 8.280 nan 0.000 0.454 357 Y N -1.255 119.215 120.300 0.285 0.000 2.558 357 Y HA 0.707 5.258 4.550 0.001 0.000 0.333 357 Y C -1.871 174.196 175.900 0.278 0.000 1.125 357 Y CA -1.722 56.518 58.100 0.233 0.000 1.039 357 Y CB 0.322 38.891 38.460 0.182 0.000 1.331 357 Y HN 0.337 nan 8.280 nan 0.000 0.456 358 V N 3.819 123.977 119.914 0.405 0.000 2.530 358 V HA 0.192 4.312 4.120 0.001 0.000 0.282 358 V C 0.510 176.881 176.094 0.462 0.000 1.048 358 V CA -0.196 62.350 62.300 0.411 0.000 0.997 358 V CB 1.265 33.310 31.823 0.369 0.000 0.987 358 V HN 0.945 nan 8.190 nan 0.000 0.477 359 K N 2.206 122.843 120.400 0.395 0.000 2.276 359 K HA 0.157 4.477 4.320 0.001 0.000 0.198 359 K C 0.509 177.265 176.600 0.259 0.000 1.052 359 K CA 0.570 57.058 56.287 0.335 0.000 0.984 359 K CB 0.561 33.204 32.500 0.239 0.000 0.836 359 K HN 0.793 nan 8.250 nan 0.000 0.490 360 S N -0.347 115.515 115.700 0.269 0.000 2.556 360 S HA 0.558 5.028 4.470 0.001 0.000 0.271 360 S C -1.183 173.621 174.600 0.340 0.000 1.135 360 S CA -1.054 57.269 58.200 0.203 0.000 0.858 360 S CB 1.056 64.322 63.200 0.108 0.000 1.114 360 S HN 0.220 nan 8.310 nan 0.000 0.468 361 Y N -0.957 119.509 120.300 0.276 0.000 2.625 361 Y HA 0.802 5.352 4.550 0.000 0.000 0.338 361 Y C -0.959 175.151 175.900 0.350 0.000 1.123 361 Y CA -1.275 56.994 58.100 0.281 0.000 1.046 361 Y CB 0.871 39.470 38.460 0.231 0.000 1.299 361 Y HN 0.714 nan 8.280 nan 0.000 0.464 362 K N 1.199 121.890 120.400 0.485 0.000 2.139 362 K HA 0.643 4.963 4.320 0.001 0.000 0.243 362 K C -1.764 175.126 176.600 0.483 0.000 0.983 362 K CA -1.093 55.452 56.287 0.430 0.000 0.890 362 K CB 2.047 34.694 32.500 0.245 0.000 1.090 362 K HN 0.663 nan 8.250 nan 0.000 0.445 363 L N 1.130 122.624 121.223 0.452 0.000 2.333 363 L HA 0.370 4.710 4.340 0.001 0.000 0.280 363 L C -1.040 175.947 176.870 0.196 0.000 1.004 363 L CA 0.046 55.072 54.840 0.310 0.000 0.820 363 L CB 1.546 43.817 42.059 0.354 0.000 1.247 363 L HN 0.638 nan 8.230 nan 0.000 0.416 364 E N 4.088 124.357 120.200 0.116 0.000 2.210 364 E HA 0.676 5.027 4.350 0.001 0.000 0.266 364 E C -1.555 175.223 176.600 0.296 0.000 0.883 364 E CA -0.756 55.721 56.400 0.129 0.000 0.761 364 E CB 2.030 31.698 29.700 -0.053 0.000 1.156 364 E HN 0.584 nan 8.360 nan 0.000 0.412 365 V N 0.297 120.412 119.914 0.335 0.000 3.102 365 V HA 0.913 5.033 4.120 0.001 0.000 0.312 365 V C -0.743 175.348 176.094 -0.006 0.000 1.135 365 V CA -0.612 61.837 62.300 0.248 0.000 1.022 365 V CB 1.867 33.742 31.823 0.086 0.000 1.056 365 V HN 0.543 nan 8.190 nan 0.000 0.436 366 S N -0.020 115.519 115.700 -0.269 0.000 2.542 366 S HA 0.473 4.944 4.470 0.001 0.000 0.276 366 S C 0.560 175.015 174.600 -0.242 0.000 1.148 366 S CA 0.238 58.099 58.200 -0.565 0.000 0.886 366 S CB 1.853 64.076 63.200 -1.627 0.000 1.109 366 S HN 1.822 nan 8.310 nan 0.000 0.458 367 T N 1.056 115.497 114.554 -0.188 0.000 3.055 367 T HA 0.039 4.390 4.350 0.001 0.000 0.265 367 T C 0.877 175.597 174.700 0.034 0.000 1.111 367 T CA 1.498 63.568 62.100 -0.051 0.000 1.118 367 T CB -0.502 68.336 68.868 -0.051 0.000 0.909 367 T HN 0.701 nan 8.240 nan 0.000 0.501 368 N N -0.474 118.165 118.700 -0.101 0.000 2.067 368 N HA 0.300 5.040 4.740 0.001 0.000 0.227 368 N C 1.421 176.679 175.510 -0.420 0.000 1.348 368 N CA 0.449 53.443 53.050 -0.093 0.000 0.879 368 N CB 0.089 38.517 38.487 -0.098 0.000 1.109 368 N HN 0.472 nan 8.380 nan 0.000 0.501 369 G N 0.077 108.282 108.800 -0.992 0.000 2.199 369 G HA2 -0.332 3.629 3.960 0.001 0.000 0.254 369 G HA3 -0.332 3.629 3.960 0.001 0.000 0.254 369 G C 0.687 175.265 174.900 -0.536 0.000 0.982 369 G CA 0.666 45.004 45.100 -1.270 0.000 0.632 369 G HN 0.450 nan 8.290 nan 0.000 0.529 370 E N -0.180 119.750 120.200 -0.450 0.000 2.306 370 E HA 0.159 4.510 4.350 0.001 0.000 0.201 370 E C -0.116 176.418 176.600 -0.110 0.000 0.874 370 E CA 0.199 56.524 56.400 -0.125 0.000 0.972 370 E CB 0.404 30.073 29.700 -0.051 0.000 0.957 370 E HN 0.386 nan 8.360 nan 0.000 0.492 371 D N 0.032 120.261 120.400 -0.285 0.000 2.317 371 D HA 0.182 4.822 4.640 0.001 0.000 0.234 371 D C -1.047 175.034 176.300 -0.364 0.000 1.112 371 D CA -0.080 53.867 54.000 -0.089 0.000 0.840 371 D CB 0.574 41.380 40.800 0.010 0.000 1.078 371 D HN 0.013 nan 8.370 nan 0.000 0.486 372 W N 1.742 123.071 121.300 0.049 0.000 2.689 372 W HA 0.509 5.169 4.660 0.000 0.000 0.340 372 W C 0.147 176.638 176.519 -0.047 0.000 1.060 372 W CA -1.009 56.318 57.345 -0.030 0.000 1.218 372 W CB 1.754 31.184 29.460 -0.050 0.000 1.410 372 W HN 0.015 nan 8.180 nan 0.000 0.528 373 M N 2.733 122.355 119.600 0.038 0.000 2.259 373 M HA 0.514 4.995 4.480 0.001 0.000 0.304 373 M C -1.558 174.734 176.300 -0.014 0.000 1.019 373 M CA -0.756 54.423 55.300 -0.202 0.000 0.922 373 M CB 1.241 33.389 32.600 -0.754 0.000 1.600 373 M HN 0.147 nan 8.290 nan 0.000 0.433 374 V N 5.235 125.137 119.914 -0.020 0.000 2.488 374 V HA 0.101 4.221 4.120 0.001 0.000 0.277 374 V C -0.463 175.640 176.094 0.015 0.000 1.046 374 V CA -0.326 61.926 62.300 -0.080 0.000 0.986 374 V CB 0.562 32.112 31.823 -0.454 0.000 0.989 374 V HN 0.748 nan 8.190 nan 0.000 0.475 375 Y N 6.638 126.936 120.300 -0.004 0.000 2.620 375 Y HA 0.235 4.785 4.550 0.001 0.000 0.330 375 Y C 0.814 176.766 175.900 0.086 0.000 1.186 375 Y CA 0.171 58.310 58.100 0.066 0.000 1.467 375 Y CB 0.243 38.806 38.460 0.172 0.000 1.262 375 Y HN 0.571 nan 8.280 nan 0.000 0.550 376 R N 3.502 123.802 120.500 -0.333 0.000 2.787 376 R HA 0.295 4.635 4.340 0.001 0.000 0.271 376 R C -1.494 174.720 176.300 -0.143 0.000 0.993 376 R CA -1.213 54.802 56.100 -0.142 0.000 0.993 376 R CB 1.471 31.741 30.300 -0.049 0.000 1.155 376 R HN 0.635 nan 8.270 nan 0.000 0.486 377 H N 0.107 119.106 119.070 -0.118 0.000 2.860 377 H HA 0.323 4.879 4.556 0.001 0.000 0.312 377 H C 0.435 175.689 175.328 -0.124 0.000 0.995 377 H CA 0.892 56.850 56.048 -0.149 0.000 1.311 377 H CB 0.740 30.391 29.762 -0.185 0.000 1.478 377 H HN 0.891 nan 8.280 nan 0.000 0.508 378 G N 4.132 112.725 108.800 -0.345 0.000 2.550 378 G HA2 -0.354 3.606 3.960 0.001 0.000 0.277 378 G HA3 -0.354 3.606 3.960 0.001 0.000 0.277 378 G C 0.895 175.740 174.900 -0.091 0.000 1.190 378 G CA 0.348 45.311 45.100 -0.228 0.000 0.971 378 G HN 0.596 nan 8.290 nan 0.000 0.559 379 K N 1.885 122.247 120.400 -0.063 0.000 2.432 379 K HA 0.028 4.348 4.320 0.001 0.000 0.196 379 K C 1.111 177.713 176.600 0.003 0.000 1.038 379 K CA 1.148 57.425 56.287 -0.017 0.000 0.986 379 K CB -0.193 32.296 32.500 -0.018 0.000 0.782 379 K HN 0.647 nan 8.250 nan 0.000 0.485 380 N N -0.454 118.245 118.700 -0.000 0.000 2.469 380 N HA 0.142 4.883 4.740 0.001 0.000 0.286 380 N C -0.858 174.721 175.510 0.116 0.000 1.275 380 N CA -0.789 52.270 53.050 0.015 0.000 0.790 380 N CB 0.751 39.211 38.487 -0.045 0.000 1.446 380 N HN -0.022 nan 8.380 nan 0.000 0.501 381 H N -0.021 119.067 119.070 0.029 0.000 3.115 381 H HA -0.079 4.477 4.556 0.001 0.000 0.324 381 H C 0.044 175.381 175.328 0.015 0.000 1.007 381 H CA 0.122 56.195 56.048 0.043 0.000 1.385 381 H CB 0.709 30.513 29.762 0.069 0.000 1.351 381 H HN 0.390 nan 8.280 nan 0.000 0.592 382 K N 3.072 123.537 120.400 0.108 0.000 2.349 382 K HA 0.107 4.428 4.320 0.001 0.000 0.288 382 K C -1.249 175.265 176.600 -0.143 0.000 1.058 382 K CA -0.293 55.943 56.287 -0.085 0.000 0.953 382 K CB 0.447 32.831 32.500 -0.193 0.000 0.997 382 K HN 0.296 nan 8.250 nan 0.000 0.477 383 V N 6.901 126.720 119.914 -0.159 0.000 2.318 383 V HA 0.307 4.428 4.120 0.001 0.000 0.271 383 V C -0.458 175.505 176.094 -0.219 0.000 1.030 383 V CA -0.654 61.587 62.300 -0.099 0.000 0.844 383 V CB -0.297 31.521 31.823 -0.009 0.000 1.015 383 V HN 0.580 nan 8.190 nan 0.000 0.460 384 F N 3.221 123.025 119.950 -0.243 0.000 2.467 384 F HA 0.314 4.841 4.527 0.000 0.000 0.362 384 F C 1.055 176.639 175.800 -0.359 0.000 1.090 384 F CA -0.172 57.586 58.000 -0.403 0.000 1.202 384 F CB 0.648 39.108 39.000 -0.900 0.000 1.113 384 F HN 0.399 nan 8.300 nan 0.000 0.541 385 Q N 2.888 122.688 119.800 0.001 0.000 2.296 385 Q HA 0.463 4.804 4.340 0.001 0.000 0.262 385 Q C 0.218 176.266 176.000 0.081 0.000 0.981 385 Q CA -0.101 55.723 55.803 0.035 0.000 0.905 385 Q CB 1.572 30.333 28.738 0.039 0.000 1.186 385 Q HN 0.864 nan 8.270 nan 0.000 0.399 386 A N 4.036 126.947 122.820 0.151 0.000 3.596 386 A HA 0.396 4.717 4.320 0.001 0.000 0.189 386 A C -0.033 177.672 177.584 0.201 0.000 1.478 386 A CA -0.371 51.823 52.037 0.262 0.000 1.680 386 A CB 0.109 19.386 19.000 0.462 0.000 1.562 386 A HN 0.715 nan 8.150 nan 0.000 0.575 387 N N 0.302 119.145 118.700 0.237 0.000 2.445 387 N HA 0.333 5.074 4.740 0.001 0.000 0.264 387 N C -0.269 175.256 175.510 0.025 0.000 1.227 387 N CA -0.246 52.867 53.050 0.106 0.000 0.963 387 N CB 0.491 39.036 38.487 0.097 0.000 1.188 387 N HN 0.498 nan 8.380 nan 0.000 0.491 388 N N 0.092 118.617 118.700 -0.292 0.000 2.143 388 N HA 0.080 4.820 4.740 0.001 0.000 0.229 388 N C -1.402 173.602 175.510 -0.843 0.000 1.294 388 N CA 0.084 52.901 53.050 -0.389 0.000 0.883 388 N CB 0.423 38.830 38.487 -0.133 0.000 1.148 388 N HN 0.702 nan 8.380 nan 0.000 0.511 389 D N -1.939 117.747 120.400 -1.190 0.000 2.713 389 D HA 0.304 4.944 4.640 0.001 0.000 0.306 389 D C -0.119 175.825 176.300 -0.593 0.000 1.299 389 D CA -0.712 52.758 54.000 -0.884 0.000 0.823 389 D CB 0.256 40.853 40.800 -0.338 0.000 1.353 389 D HN -0.180 nan 8.370 nan 0.000 0.447 390 A N -0.993 121.746 122.820 -0.135 0.000 2.218 390 A HA 0.232 4.553 4.320 0.001 0.000 0.209 390 A C 1.473 179.093 177.584 0.060 0.000 1.168 390 A CA 1.738 53.829 52.037 0.091 0.000 0.804 390 A CB -0.694 18.417 19.000 0.185 0.000 0.834 390 A HN 0.685 nan 8.150 nan 0.000 0.482 391 T N -3.744 110.812 114.554 0.003 0.000 3.026 391 T HA 0.151 4.502 4.350 0.001 0.000 0.245 391 T C 0.430 175.147 174.700 0.028 0.000 1.004 391 T CA -0.138 61.980 62.100 0.030 0.000 1.069 391 T CB -0.027 68.858 68.868 0.027 0.000 1.005 391 T HN 0.157 nan 8.240 nan 0.000 0.472 392 E N 1.971 122.167 120.200 -0.006 0.000 2.343 392 E HA 0.468 4.818 4.350 0.001 0.000 0.269 392 E C -0.514 176.093 176.600 0.012 0.000 1.047 392 E CA -0.491 55.914 56.400 0.009 0.000 0.874 392 E CB 1.808 31.500 29.700 -0.014 0.000 1.033 392 E HN 0.170 nan 8.360 nan 0.000 0.409 393 V N 2.406 122.341 119.914 0.035 0.000 2.498 393 V HA 0.138 4.259 4.120 0.001 0.000 0.279 393 V C 0.217 176.336 176.094 0.041 0.000 1.048 393 V CA -0.537 61.780 62.300 0.029 0.000 0.967 393 V CB 1.351 33.204 31.823 0.050 0.000 0.988 393 V HN 0.327 nan 8.190 nan 0.000 0.473 394 V N 6.342 126.290 119.914 0.056 0.000 2.384 394 V HA 0.422 4.543 4.120 0.001 0.000 0.287 394 V C -0.328 175.818 176.094 0.087 0.000 1.020 394 V CA -0.550 61.792 62.300 0.070 0.000 0.850 394 V CB 1.611 33.489 31.823 0.091 0.000 0.987 394 V HN 0.678 nan 8.190 nan 0.000 0.436 395 L N 5.858 127.115 121.223 0.056 0.000 2.282 395 L HA 0.599 4.939 4.340 0.001 0.000 0.288 395 L C -0.202 176.698 176.870 0.049 0.000 1.033 395 L CA 0.241 55.100 54.840 0.032 0.000 0.807 395 L CB 1.213 43.235 42.059 -0.062 0.000 1.209 395 L HN 0.557 nan 8.230 nan 0.000 0.423 396 N N 4.609 123.353 118.700 0.072 0.000 2.417 396 N HA 0.295 5.036 4.740 0.001 0.000 0.274 396 N C -1.000 174.557 175.510 0.079 0.000 0.987 396 N CA -0.695 52.422 53.050 0.111 0.000 0.912 396 N CB 1.728 40.324 38.487 0.182 0.000 1.177 396 N HN 0.416 nan 8.380 nan 0.000 0.490 397 K N 1.811 122.265 120.400 0.089 0.000 2.298 397 K HA 0.253 4.573 4.320 0.001 0.000 0.280 397 K C 0.037 176.733 176.600 0.160 0.000 1.032 397 K CA -0.697 55.638 56.287 0.080 0.000 0.958 397 K CB 0.975 33.512 32.500 0.062 0.000 0.978 397 K HN 0.311 nan 8.250 nan 0.000 0.472 398 L N 4.616 125.905 121.223 0.109 0.000 2.410 398 L HA 0.023 4.364 4.340 0.001 0.000 0.273 398 L C 2.191 179.142 176.870 0.135 0.000 1.144 398 L CA 0.410 55.319 54.840 0.116 0.000 0.863 398 L CB 0.108 42.135 42.059 -0.055 0.000 1.140 398 L HN 0.684 nan 8.230 nan 0.000 0.463 399 H N 2.560 121.788 119.070 0.263 0.000 2.389 399 H HA 0.070 4.626 4.556 0.000 0.000 0.299 399 H C 0.235 175.685 175.328 0.203 0.000 1.081 399 H CA 0.800 56.965 56.048 0.196 0.000 1.345 399 H CB 0.240 30.112 29.762 0.184 0.000 1.393 399 H HN 0.526 nan 8.280 nan 0.000 0.520 400 A N 3.462 126.154 122.820 -0.213 0.000 2.431 400 A HA 0.395 4.716 4.320 0.001 0.000 0.318 400 A C -2.406 175.218 177.584 0.066 0.000 1.330 400 A CA -1.657 50.374 52.037 -0.009 0.000 0.804 400 A CB 0.940 19.937 19.000 -0.004 0.000 1.135 400 A HN 0.181 nan 8.150 nan 0.000 0.483 401 P HA 0.176 nan 4.420 nan 0.000 0.270 401 P C -0.562 176.780 177.300 0.070 0.000 1.221 401 P CA 0.052 63.182 63.100 0.050 0.000 0.788 401 P CB 0.985 32.713 31.700 0.047 0.000 0.904 402 L N 1.113 122.362 121.223 0.042 0.000 2.470 402 L HA 0.365 4.706 4.340 0.001 0.000 0.268 402 L C -1.236 175.648 176.870 0.024 0.000 0.964 402 L CA -1.235 53.635 54.840 0.051 0.000 0.839 402 L CB 1.886 43.965 42.059 0.034 0.000 1.276 402 L HN 0.117 nan 8.230 nan 0.000 0.403 403 L N 4.489 125.728 121.223 0.027 0.000 2.281 403 L HA 0.685 5.026 4.340 0.001 0.000 0.285 403 L C -0.090 176.779 176.870 -0.002 0.000 1.074 403 L CA 0.852 55.700 54.840 0.013 0.000 0.817 403 L CB 1.173 43.244 42.059 0.020 0.000 1.168 403 L HN 0.769 nan 8.230 nan 0.000 0.434 404 T N 3.662 118.210 114.554 -0.011 0.000 2.718 404 T HA 0.398 4.748 4.350 0.001 0.000 0.306 404 T C 0.226 174.901 174.700 -0.041 0.000 1.485 404 T CA -0.336 61.750 62.100 -0.025 0.000 0.997 404 T CB 1.255 70.112 68.868 -0.018 0.000 1.504 404 T HN 0.724 nan 8.240 nan 0.000 0.497 405 R N -0.373 120.094 120.500 -0.055 0.000 2.306 405 R HA 0.426 4.766 4.340 0.001 0.000 0.183 405 R C -0.521 175.623 176.300 -0.261 0.000 0.937 405 R CA 0.072 56.069 56.100 -0.171 0.000 1.118 405 R CB 0.378 30.563 30.300 -0.193 0.000 1.224 405 R HN 0.450 nan 8.270 nan 0.000 0.597 406 F N 1.406 121.281 119.950 -0.124 0.000 2.421 406 F HA 0.443 4.971 4.527 0.001 0.000 0.337 406 F C -0.369 175.463 175.800 0.053 0.000 1.105 406 F CA -0.743 57.231 58.000 -0.044 0.000 1.049 406 F CB 2.093 41.051 39.000 -0.069 0.000 1.139 406 F HN -0.286 nan 8.300 nan 0.000 0.479 407 V N 4.255 124.321 119.914 0.254 0.000 2.487 407 V HA 0.529 4.649 4.120 0.001 0.000 0.298 407 V C -0.383 175.791 176.094 0.134 0.000 1.028 407 V CA -0.984 61.413 62.300 0.162 0.000 0.860 407 V CB 1.864 33.697 31.823 0.016 0.000 0.991 407 V HN 0.659 nan 8.190 nan 0.000 0.427 408 R N 4.844 125.393 120.500 0.081 0.000 2.387 408 R HA 0.629 4.969 4.340 0.001 0.000 0.314 408 R C -1.203 175.066 176.300 -0.052 0.000 0.958 408 R CA -0.779 55.271 56.100 -0.084 0.000 0.846 408 R CB 1.961 32.018 30.300 -0.405 0.000 1.147 408 R HN 0.473 nan 8.270 nan 0.000 0.447 409 I N 3.688 124.216 120.570 -0.069 0.000 2.321 409 I HA 0.296 4.466 4.170 0.001 0.000 0.291 409 I C 0.263 176.417 176.117 0.062 0.000 0.998 409 I CA -0.456 60.804 61.300 -0.068 0.000 1.227 409 I CB 1.232 39.084 38.000 -0.246 0.000 1.368 409 I HN 0.488 nan 8.210 nan 0.000 0.466 410 R N 6.825 127.431 120.500 0.178 0.000 2.335 410 R HA 0.372 4.712 4.340 0.001 0.000 0.302 410 R C -2.527 173.975 176.300 0.336 0.000 1.147 410 R CA -1.721 54.525 56.100 0.243 0.000 1.111 410 R CB 1.029 31.442 30.300 0.189 0.000 1.122 410 R HN 0.287 nan 8.270 nan 0.000 0.557 411 P HA -0.044 nan 4.420 nan 0.000 0.265 411 P C 0.146 177.739 177.300 0.489 0.000 1.193 411 P CA 0.187 63.550 63.100 0.437 0.000 0.765 411 P CB 0.896 32.816 31.700 0.367 0.000 0.823 412 Q N 0.595 120.668 119.800 0.454 0.000 2.442 412 Q HA 0.108 4.448 4.340 0.001 0.000 0.228 412 Q C 0.693 176.777 176.000 0.140 0.000 0.902 412 Q CA 1.179 57.177 55.803 0.326 0.000 0.933 412 Q CB 0.148 29.014 28.738 0.213 0.000 1.071 412 Q HN 0.582 nan 8.270 nan 0.000 0.562 413 T N -1.793 112.840 114.554 0.131 0.000 2.896 413 T HA 0.662 5.012 4.350 0.001 0.000 0.297 413 T C -1.294 173.477 174.700 0.119 0.000 1.108 413 T CA -0.869 61.095 62.100 -0.227 0.000 1.004 413 T CB 1.869 70.635 68.868 -0.171 0.000 1.159 413 T HN 0.276 nan 8.240 nan 0.000 0.499 414 W N -0.250 121.064 121.300 0.022 0.000 3.066 414 W HA 0.636 5.296 4.660 0.000 0.000 0.330 414 W C -1.595 174.848 176.519 -0.127 0.000 1.253 414 W CA -1.052 56.271 57.345 -0.037 0.000 1.187 414 W CB 0.673 30.104 29.460 -0.048 0.000 1.434 414 W HN 0.978 nan 8.180 nan 0.000 0.572 415 H N 1.766 120.711 119.070 -0.209 0.000 2.551 415 H HA 0.391 4.947 4.556 0.001 0.000 0.321 415 H C 0.463 175.693 175.328 -0.163 0.000 1.028 415 H CA 0.831 56.650 56.048 -0.381 0.000 1.215 415 H CB 1.793 30.969 29.762 -0.977 0.000 1.414 415 H HN 0.788 nan 8.280 nan 0.000 0.480 416 S N 2.392 117.842 115.700 -0.416 0.000 1.707 416 S HA -0.222 4.248 4.470 0.001 0.000 0.235 416 S C 0.696 175.342 174.600 0.078 0.000 0.875 416 S CA 1.517 59.574 58.200 -0.238 0.000 1.437 416 S CB -1.324 61.653 63.200 -0.372 0.000 1.819 416 S HN 1.112 nan 8.310 nan 0.000 0.531 417 G N -0.379 108.508 108.800 0.144 0.000 2.547 417 G HA2 0.567 4.527 3.960 0.001 0.000 0.291 417 G HA3 0.567 4.527 3.960 0.001 0.000 0.291 417 G C -1.261 173.441 174.900 -0.330 0.000 1.471 417 G CA -0.772 44.220 45.100 -0.180 0.000 0.798 417 G HN 0.393 nan 8.290 nan 0.000 0.504 418 I N 1.121 121.242 120.570 -0.748 0.000 2.533 418 I HA 0.438 4.609 4.170 0.001 0.000 0.284 418 I C 0.680 176.493 176.117 -0.508 0.000 1.109 418 I CA 0.371 61.318 61.300 -0.590 0.000 1.412 418 I CB 1.152 38.669 38.000 -0.805 0.000 1.396 418 I HN 0.676 nan 8.210 nan 0.000 0.543 419 A N 7.901 130.606 122.820 -0.190 0.000 2.459 419 A HA 0.818 5.138 4.320 0.001 0.000 0.296 419 A C -1.148 176.512 177.584 0.127 0.000 1.039 419 A CA -0.459 51.528 52.037 -0.082 0.000 0.698 419 A CB 1.263 20.289 19.000 0.042 0.000 1.261 419 A HN 0.624 nan 8.150 nan 0.000 0.405 420 L N 1.961 123.310 121.223 0.211 0.000 2.408 420 L HA 0.661 5.002 4.340 0.001 0.000 0.268 420 L C -0.093 176.900 176.870 0.206 0.000 0.986 420 L CA -0.559 54.424 54.840 0.238 0.000 0.820 420 L CB 2.482 44.721 42.059 0.299 0.000 1.303 420 L HN 0.862 nan 8.230 nan 0.000 0.411 421 R N 2.393 122.965 120.500 0.120 0.000 2.740 421 R HA 0.816 5.157 4.340 0.001 0.000 0.282 421 R C -1.591 174.703 176.300 -0.009 0.000 0.969 421 R CA -0.882 55.249 56.100 0.052 0.000 0.918 421 R CB 2.770 33.084 30.300 0.023 0.000 1.175 421 R HN 0.330 nan 8.270 nan 0.000 0.464 422 L N 0.899 122.092 121.223 -0.050 0.000 2.466 422 L HA 0.530 4.870 4.340 0.001 0.000 0.258 422 L C -1.632 175.161 176.870 -0.129 0.000 0.973 422 L CA -0.421 54.364 54.840 -0.092 0.000 0.826 422 L CB 2.314 44.305 42.059 -0.115 0.000 1.372 422 L HN 0.645 nan 8.230 nan 0.000 0.409 423 E N 2.692 122.798 120.200 -0.157 0.000 2.340 423 E HA 0.709 5.060 4.350 0.001 0.000 0.273 423 E C -2.010 174.328 176.600 -0.437 0.000 0.891 423 E CA -0.364 55.838 56.400 -0.329 0.000 0.757 423 E CB 1.800 31.258 29.700 -0.405 0.000 1.231 423 E HN 0.644 nan 8.360 nan 0.000 0.439 424 L N 3.604 124.493 121.223 -0.556 0.000 2.334 424 L HA 0.636 4.976 4.340 0.001 0.000 0.276 424 L C -0.823 175.676 176.870 -0.617 0.000 1.014 424 L CA -0.883 53.714 54.840 -0.404 0.000 0.815 424 L CB 0.965 42.894 42.059 -0.218 0.000 1.268 424 L HN 0.503 nan 8.230 nan 0.000 0.428 425 F N 0.346 120.267 119.950 -0.048 0.000 2.546 425 F HA 0.888 5.416 4.527 0.001 0.000 0.320 425 F C 0.694 176.476 175.800 -0.029 0.000 1.076 425 F CA -0.422 57.560 58.000 -0.030 0.000 0.928 425 F CB 2.180 41.168 39.000 -0.020 0.000 1.189 425 F HN 0.578 nan 8.300 nan 0.000 0.465 426 G N -0.349 108.545 108.800 0.156 0.000 2.513 426 G HA2 0.444 4.405 3.960 0.001 0.000 0.182 426 G HA3 0.444 4.405 3.960 0.001 0.000 0.182 426 G C -1.669 173.264 174.900 0.056 0.000 1.190 426 G CA -0.171 44.980 45.100 0.084 0.000 0.987 426 G HN 1.366 nan 8.290 nan 0.000 0.479 427 c N -1.552 117.067 118.600 0.032 0.000 3.312 427 c HA 0.866 5.436 4.570 0.001 0.000 0.332 427 c C -0.388 173.707 174.090 0.010 0.000 1.340 427 c CA -1.155 55.185 56.329 0.020 0.000 1.265 427 c CB 0.938 43.460 42.510 0.020 0.000 1.563 427 c HN 1.037 nan 8.230 nan 0.000 0.471 428 R N 0.928 121.428 120.500 -0.001 0.000 2.441 428 R HA 0.470 4.811 4.340 0.001 0.000 0.284 428 R C 1.137 177.430 176.300 -0.013 0.000 1.070 428 R CA -0.287 55.807 56.100 -0.010 0.000 1.047 428 R CB 1.332 31.612 30.300 -0.033 0.000 1.016 428 R HN 0.655 nan 8.270 nan 0.000 0.477 429 V N 1.489 121.396 119.914 -0.012 0.000 2.453 429 V HA -0.271 3.850 4.120 0.001 0.000 0.252 429 V C 2.096 178.174 176.094 -0.027 0.000 1.068 429 V CA 2.438 64.730 62.300 -0.014 0.000 1.070 429 V CB -0.757 31.059 31.823 -0.013 0.000 0.664 429 V HN 0.982 nan 8.190 nan 0.000 0.461 430 T N -3.672 110.860 114.554 -0.037 0.000 3.129 430 T HA -0.046 4.304 4.350 0.001 0.000 0.251 430 T C 1.275 175.949 174.700 -0.042 0.000 1.117 430 T CA 0.610 62.682 62.100 -0.046 0.000 1.034 430 T CB -0.252 68.579 68.868 -0.062 0.000 0.968 430 T HN 0.369 nan 8.240 nan 0.000 0.526 431 D N 2.474 122.854 120.400 -0.035 0.000 2.178 431 D HA 0.124 4.765 4.640 0.001 0.000 0.201 431 D C 1.245 177.533 176.300 -0.021 0.000 0.980 431 D CA 0.813 54.797 54.000 -0.027 0.000 0.842 431 D CB -0.468 40.322 40.800 -0.018 0.000 0.948 431 D HN 0.685 nan 8.370 nan 0.000 0.472 432 A N 1.273 124.081 122.820 -0.020 0.000 2.366 432 A HA 0.365 4.686 4.320 0.001 0.000 0.249 432 A C -2.204 175.368 177.584 -0.020 0.000 1.084 432 A CA -0.963 51.063 52.037 -0.017 0.000 0.794 432 A CB -0.166 18.824 19.000 -0.017 0.000 1.034 432 A HN -0.072 nan 8.150 nan 0.000 0.491 433 P HA 0.170 nan 4.420 nan 0.000 0.267 433 P C 0.055 177.344 177.300 -0.018 0.000 1.205 433 P CA 0.265 63.357 63.100 -0.014 0.000 0.765 433 P CB 0.193 31.888 31.700 -0.007 0.000 0.828 434 c N 2.830 121.421 118.600 -0.016 0.000 3.896 434 c HA -0.122 4.448 4.570 0.001 0.000 0.300 434 c C 0.905 174.975 174.090 -0.033 0.000 1.322 434 c CA 1.349 57.669 56.329 -0.015 0.000 2.130 434 c CB -2.794 39.716 42.510 -0.001 0.000 1.363 434 c HN 0.676 nan 8.230 nan 0.000 0.642 435 S N 1.547 117.224 115.700 -0.038 0.000 2.977 435 S HA 0.276 4.747 4.470 0.001 0.000 0.250 435 S C 0.148 174.719 174.600 -0.048 0.000 1.005 435 S CA -0.275 57.894 58.200 -0.052 0.000 1.081 435 S CB -0.228 62.943 63.200 -0.049 0.000 1.018 435 S HN 0.776 nan 8.310 nan 0.000 0.539 436 N N 1.798 120.472 118.700 -0.043 0.000 2.508 436 N HA 0.186 4.926 4.740 0.001 0.000 0.264 436 N C -0.116 175.367 175.510 -0.044 0.000 1.216 436 N CA 0.329 53.352 53.050 -0.045 0.000 0.943 436 N CB 0.400 38.862 38.487 -0.041 0.000 1.113 436 N HN 0.488 nan 8.380 nan 0.000 0.447 437 M N 2.215 121.789 119.600 -0.044 0.000 2.184 437 M HA 0.094 4.574 4.480 0.001 0.000 0.351 437 M C 1.037 177.314 176.300 -0.037 0.000 1.395 437 M CA 0.005 55.283 55.300 -0.037 0.000 1.117 437 M CB 0.559 33.140 32.600 -0.031 0.000 1.708 437 M HN 0.309 nan 8.290 nan 0.000 0.468 438 L N 2.384 123.585 121.223 -0.035 0.000 2.591 438 L HA 0.222 4.562 4.340 0.001 0.000 0.228 438 L C 1.213 178.058 176.870 -0.041 0.000 1.133 438 L CA 0.205 55.021 54.840 -0.040 0.000 0.880 438 L CB -0.095 41.940 42.059 -0.040 0.000 1.033 438 L HN 1.128 nan 8.230 nan 0.000 0.450 439 G N -1.903 106.877 108.800 -0.034 0.000 2.234 439 G HA2 -0.192 3.768 3.960 0.001 0.000 0.153 439 G HA3 -0.192 3.768 3.960 0.001 0.000 0.153 439 G C 0.809 175.693 174.900 -0.028 0.000 1.013 439 G CA -0.247 44.834 45.100 -0.032 0.000 0.712 439 G HN -0.083 nan 8.290 nan 0.000 0.491 440 M N 0.124 119.711 119.600 -0.023 0.000 2.067 440 M HA 0.138 4.619 4.480 0.001 0.000 0.260 440 M C 2.468 178.761 176.300 -0.012 0.000 1.069 440 M CA 1.704 56.993 55.300 -0.017 0.000 1.117 440 M CB -1.140 31.454 32.600 -0.011 0.000 1.334 440 M HN 0.404 nan 8.290 nan 0.000 0.407 441 L N 0.185 121.404 121.223 -0.006 0.000 2.027 441 L HA -0.176 4.164 4.340 0.001 0.000 0.206 441 L C 2.647 179.518 176.870 0.001 0.000 1.074 441 L CA 1.796 56.638 54.840 0.002 0.000 0.745 441 L CB -0.245 41.819 42.059 0.009 0.000 0.898 441 L HN 0.421 nan 8.230 nan 0.000 0.433 442 S N -1.103 114.593 115.700 -0.006 0.000 2.461 442 S HA 0.075 4.545 4.470 0.001 0.000 0.228 442 S C 1.587 176.180 174.600 -0.013 0.000 1.005 442 S CA 0.622 58.818 58.200 -0.006 0.000 0.942 442 S CB 0.097 63.288 63.200 -0.015 0.000 0.776 442 S HN 0.755 nan 8.310 nan 0.000 0.514 443 G N 0.853 109.642 108.800 -0.019 0.000 2.175 443 G HA2 -0.268 3.692 3.960 0.001 0.000 0.244 443 G HA3 -0.268 3.692 3.960 0.001 0.000 0.244 443 G C 0.560 175.442 174.900 -0.031 0.000 0.982 443 G CA 0.364 45.448 45.100 -0.026 0.000 0.641 443 G HN 0.769 nan 8.290 nan 0.000 0.527 444 L N 0.815 122.019 121.223 -0.031 0.000 2.127 444 L HA 0.308 4.648 4.340 0.001 0.000 0.211 444 L C 1.370 178.214 176.870 -0.043 0.000 1.089 444 L CA 1.426 56.244 54.840 -0.037 0.000 0.757 444 L CB -0.076 41.960 42.059 -0.039 0.000 0.899 444 L HN 0.410 nan 8.230 nan 0.000 0.434 445 I N 1.251 121.795 120.570 -0.043 0.000 2.379 445 I HA 0.221 4.391 4.170 0.001 0.000 0.290 445 I C 0.763 176.853 176.117 -0.045 0.000 1.063 445 I CA -0.220 61.052 61.300 -0.046 0.000 1.351 445 I CB 0.611 38.585 38.000 -0.044 0.000 1.410 445 I HN 0.204 nan 8.210 nan 0.000 0.505 446 A N 4.923 127.716 122.820 -0.045 0.000 2.332 446 A HA 0.130 4.451 4.320 0.001 0.000 0.258 446 A C 1.040 178.590 177.584 -0.056 0.000 1.087 446 A CA -0.417 51.592 52.037 -0.047 0.000 0.802 446 A CB 0.281 19.257 19.000 -0.040 0.000 1.042 446 A HN 0.759 nan 8.150 nan 0.000 0.489 447 D N 0.719 121.073 120.400 -0.076 0.000 2.158 447 D HA -0.182 4.458 4.640 0.001 0.000 0.197 447 D C 2.334 178.586 176.300 -0.080 0.000 0.995 447 D CA 2.166 56.098 54.000 -0.114 0.000 0.846 447 D CB -0.267 40.444 40.800 -0.148 0.000 0.941 447 D HN 0.672 nan 8.370 nan 0.000 0.456 448 S N 0.039 115.712 115.700 -0.044 0.000 2.419 448 S HA -0.190 4.281 4.470 0.001 0.000 0.233 448 S C 1.720 176.333 174.600 0.021 0.000 1.016 448 S CA 0.833 59.028 58.200 -0.008 0.000 0.974 448 S CB -0.363 62.836 63.200 -0.002 0.000 0.786 448 S HN 0.318 nan 8.310 nan 0.000 0.492 449 Q N 0.246 120.050 119.800 0.006 0.000 2.451 449 Q HA 0.342 4.683 4.340 0.001 0.000 0.206 449 Q C -0.207 175.822 176.000 0.049 0.000 0.947 449 Q CA 0.337 56.154 55.803 0.024 0.000 0.937 449 Q CB -0.026 28.703 28.738 -0.016 0.000 1.025 449 Q HN 0.630 nan 8.270 nan 0.000 0.511 450 I N 1.047 121.639 120.570 0.036 0.000 2.378 450 I HA 0.227 4.397 4.170 0.001 0.000 0.291 450 I C -0.139 176.068 176.117 0.149 0.000 0.992 450 I CA -0.537 60.798 61.300 0.059 0.000 1.154 450 I CB 1.635 39.631 38.000 -0.008 0.000 1.315 450 I HN -0.051 nan 8.210 nan 0.000 0.448 451 S N 4.471 120.281 115.700 0.183 0.000 2.671 451 S HA 0.981 5.452 4.470 0.001 0.000 0.277 451 S C -0.886 173.724 174.600 0.018 0.000 1.165 451 S CA -0.782 57.550 58.200 0.220 0.000 0.822 451 S CB 2.419 65.749 63.200 0.217 0.000 1.150 451 S HN 0.821 nan 8.310 nan 0.000 0.479 452 A N 0.501 123.195 122.820 -0.209 0.000 2.609 452 A HA 0.778 5.099 4.320 0.001 0.000 0.291 452 A C 0.747 177.715 177.584 -1.027 0.000 1.096 452 A CA -0.159 51.439 52.037 -0.731 0.000 0.684 452 A CB 0.715 19.129 19.000 -0.977 0.000 1.282 452 A HN 1.610 nan 8.150 nan 0.000 0.412 453 S N 0.099 114.802 115.700 -1.662 0.000 2.382 453 S HA 0.126 4.597 4.470 0.001 0.000 0.228 453 S C 0.907 175.152 174.600 -0.592 0.000 1.027 453 S CA 1.413 58.758 58.200 -1.426 0.000 0.991 453 S CB -0.601 61.684 63.200 -1.526 0.000 0.823 453 S HN 2.301 nan 8.310 nan 0.000 0.469 454 S N -0.313 115.141 115.700 -0.410 0.000 2.588 454 S HA 0.660 5.131 4.470 0.001 0.000 0.269 454 S C -0.887 173.572 174.600 -0.236 0.000 1.157 454 S CA -0.343 57.697 58.200 -0.267 0.000 0.824 454 S CB 1.575 64.646 63.200 -0.216 0.000 1.126 454 S HN 0.758 nan 8.310 nan 0.000 0.464 455 T N -1.337 113.046 114.554 -0.284 0.000 2.900 455 T HA 0.504 4.854 4.350 0.001 0.000 0.303 455 T C 0.664 175.231 174.700 -0.222 0.000 1.142 455 T CA -0.437 61.454 62.100 -0.349 0.000 1.007 455 T CB 1.659 70.115 68.868 -0.685 0.000 1.156 455 T HN 0.885 nan 8.240 nan 0.000 0.490 456 Q N 0.688 120.379 119.800 -0.183 0.000 2.269 456 Q HA 0.194 4.534 4.340 0.001 0.000 0.201 456 Q C 0.813 176.772 176.000 -0.068 0.000 0.946 456 Q CA 0.228 55.954 55.803 -0.130 0.000 0.877 456 Q CB 0.258 28.906 28.738 -0.150 0.000 0.963 456 Q HN 0.816 nan 8.270 nan 0.000 0.472 460 W N 0.492 121.810 121.300 0.030 0.000 2.034 460 W HA 0.447 5.107 4.660 0.000 0.000 0.357 460 W C 0.132 176.677 176.519 0.044 0.000 1.326 460 W CA -0.473 56.900 57.345 0.047 0.000 1.318 460 W CB 0.405 29.915 29.460 0.084 0.000 1.193 460 W HN 0.190 nan 8.180 nan 0.000 0.620 461 S N 2.386 117.941 115.700 -0.241 0.000 2.422 461 S HA 0.322 4.792 4.470 0.001 0.000 0.308 461 S C -1.357 172.637 174.600 -1.009 0.000 1.097 461 S CA -1.462 56.441 58.200 -0.496 0.000 1.099 461 S CB 1.004 64.083 63.200 -0.203 0.000 0.976 461 S HN 0.211 nan 8.310 nan 0.000 0.471 462 P HA -0.075 nan 4.420 nan 0.000 0.218 462 P C 1.220 178.203 177.300 -0.527 0.000 1.146 462 P CA 0.977 63.352 63.100 -1.208 0.000 0.813 462 P CB 0.115 31.434 31.700 -0.635 0.000 0.778 463 S N -0.675 114.823 115.700 -0.337 0.000 2.469 463 S HA -0.100 4.371 4.470 0.001 0.000 0.238 463 S C 1.960 176.520 174.600 -0.067 0.000 0.998 463 S CA 1.000 59.108 58.200 -0.153 0.000 0.957 463 S CB -0.862 62.271 63.200 -0.111 0.000 0.764 463 S HN 0.176 nan 8.310 nan 0.000 0.514 464 A N 1.230 124.015 122.820 -0.058 0.000 2.024 464 A HA 0.052 4.372 4.320 0.001 0.000 0.220 464 A C 2.077 179.775 177.584 0.190 0.000 1.164 464 A CA 1.548 53.655 52.037 0.116 0.000 0.643 464 A CB -0.629 18.526 19.000 0.258 0.000 0.806 464 A HN 0.522 nan 8.150 nan 0.000 0.451 465 A N -0.766 122.164 122.820 0.184 0.000 2.278 465 A HA 0.227 4.547 4.320 0.001 0.000 0.212 465 A C 0.981 178.622 177.584 0.096 0.000 1.213 465 A CA -0.353 51.810 52.037 0.209 0.000 0.840 465 A CB -0.113 19.039 19.000 0.253 0.000 0.866 465 A HN 0.488 nan 8.150 nan 0.000 0.489 466 R N -0.109 120.425 120.500 0.057 0.000 2.265 466 R HA 0.331 4.671 4.340 0.001 0.000 0.314 466 R C -0.512 175.809 176.300 0.036 0.000 1.053 466 R CA -0.796 55.321 56.100 0.028 0.000 0.931 466 R CB 0.850 31.155 30.300 0.007 0.000 1.024 466 R HN 0.298 nan 8.270 nan 0.000 0.457 467 L N 5.062 126.301 121.223 0.026 0.000 2.706 467 L HA -0.240 4.100 4.340 0.001 0.000 0.282 467 L C 0.935 177.819 176.870 0.024 0.000 1.219 467 L CA 1.123 55.977 54.840 0.024 0.000 0.935 467 L CB 0.194 42.261 42.059 0.013 0.000 1.204 467 L HN 0.760 nan 8.230 nan 0.000 0.491 468 V N 1.474 121.405 119.914 0.028 0.000 0.421 468 V HA -0.452 3.668 4.120 0.001 0.000 0.092 468 V C 1.869 177.979 176.094 0.027 0.000 2.633 468 V CA 2.306 64.620 62.300 0.023 0.000 3.758 468 V CB -1.963 29.871 31.823 0.019 0.000 1.024 468 V HN 1.067 nan 8.190 nan 0.000 1.077 469 S N -0.552 115.164 115.700 0.026 0.000 2.428 469 S HA 0.029 4.499 4.470 0.001 0.000 0.230 469 S C 1.058 175.675 174.600 0.028 0.000 1.014 469 S CA 1.235 59.449 58.200 0.024 0.000 0.957 469 S CB 0.104 63.313 63.200 0.016 0.000 0.784 469 S HN 1.431 nan 8.310 nan 0.000 0.499 470 S N 0.900 116.623 115.700 0.039 0.000 2.562 470 S HA 0.412 4.883 4.470 0.001 0.000 0.275 470 S C 0.637 175.279 174.600 0.070 0.000 1.281 470 S CA -0.887 57.346 58.200 0.055 0.000 1.045 470 S CB 0.574 63.818 63.200 0.074 0.000 0.962 470 S HN 0.332 nan 8.310 nan 0.000 0.503 471 R N 2.398 122.943 120.500 0.076 0.000 2.468 471 R HA 0.207 4.548 4.340 0.001 0.000 0.280 471 R C 0.957 177.330 176.300 0.122 0.000 0.963 471 R CA 0.285 56.438 56.100 0.088 0.000 1.083 471 R CB -0.380 29.958 30.300 0.064 0.000 1.200 471 R HN 0.774 nan 8.270 nan 0.000 0.541 472 S N -1.193 114.594 115.700 0.146 0.000 3.290 472 S HA 0.717 5.187 4.470 0.001 0.000 0.176 472 S C 0.718 175.474 174.600 0.261 0.000 0.815 472 S CA 0.144 58.469 58.200 0.210 0.000 1.075 472 S CB 1.015 64.334 63.200 0.198 0.000 0.879 472 S HN 0.286 nan 8.310 nan 0.000 0.795 473 G N -0.109 108.863 108.800 0.287 0.000 2.345 473 G HA2 0.288 4.248 3.960 0.001 0.000 0.310 473 G HA3 0.288 4.248 3.960 0.001 0.000 0.310 473 G C -2.103 172.998 174.900 0.335 0.000 1.476 473 G CA -0.607 44.626 45.100 0.221 0.000 0.978 473 G HN 0.810 nan 8.290 nan 0.000 0.656 474 W N 1.186 122.524 121.300 0.062 0.000 2.311 474 W HA 0.766 5.426 4.660 0.001 0.000 0.310 474 W C -1.387 174.992 176.519 -0.234 0.000 1.274 474 W CA -1.400 55.982 57.345 0.061 0.000 1.215 474 W CB 0.435 29.912 29.460 0.028 0.000 1.227 474 W HN 0.316 nan 8.180 nan 0.000 0.523 475 F N 8.386 127.883 119.950 -0.754 0.000 2.529 475 F HA 0.440 4.968 4.527 0.001 0.000 0.320 475 F C -1.570 173.533 175.800 -1.161 0.000 1.118 475 F CA -2.388 55.054 58.000 -0.929 0.000 0.915 475 F CB 1.481 40.210 39.000 -0.451 0.000 1.161 475 F HN 0.187 nan 8.300 nan 0.000 0.445 476 P HA 0.175 nan 4.420 nan 0.000 0.275 476 P C 0.673 177.751 177.300 -0.371 0.000 1.266 476 P CA -0.387 62.316 63.100 -0.662 0.000 0.793 476 P CB 1.108 32.431 31.700 -0.629 0.000 1.074 477 R N 0.032 120.372 120.500 -0.267 0.000 2.080 477 R HA -0.048 4.292 4.340 0.001 0.000 0.236 477 R C 0.425 176.617 176.300 -0.179 0.000 1.137 477 R CA 1.420 57.404 56.100 -0.193 0.000 0.943 477 R CB -0.413 29.796 30.300 -0.152 0.000 0.846 477 R HN 0.446 nan 8.270 nan 0.000 0.431 478 I N 1.420 121.877 120.570 -0.189 0.000 2.388 478 I HA 0.201 4.371 4.170 0.001 0.000 0.281 478 I C -1.905 174.062 176.117 -0.249 0.000 1.046 478 I CA -2.119 59.079 61.300 -0.170 0.000 1.187 478 I CB 2.073 40.003 38.000 -0.117 0.000 1.351 478 I HN -0.010 nan 8.210 nan 0.000 0.472 479 P HA -0.150 nan 4.420 nan 0.000 0.221 479 P C 0.003 177.006 177.300 -0.494 0.000 1.145 479 P CA 1.138 64.006 63.100 -0.386 0.000 0.795 479 P CB 0.097 31.678 31.700 -0.197 0.000 0.775 480 Q N -0.119 119.532 119.800 -0.248 0.000 2.673 480 Q HA 0.470 4.810 4.340 0.001 0.000 0.224 480 Q C 0.171 176.153 176.000 -0.031 0.000 1.226 480 Q CA -0.233 55.532 55.803 -0.063 0.000 1.019 480 Q CB 0.863 29.644 28.738 0.072 0.000 1.312 480 Q HN 0.088 nan 8.270 nan 0.000 0.566 481 A N 1.857 124.584 122.820 -0.156 0.000 2.517 481 A HA 0.477 4.797 4.320 0.001 0.000 0.280 481 A C -0.158 177.550 177.584 0.207 0.000 1.353 481 A CA -0.428 51.565 52.037 -0.073 0.000 0.907 481 A CB 0.646 19.485 19.000 -0.268 0.000 1.495 481 A HN 0.454 nan 8.150 nan 0.000 0.506 482 Q N 0.001 119.908 119.800 0.179 0.000 2.230 482 Q HA 0.501 4.842 4.340 0.001 0.000 0.253 482 Q C -2.582 173.633 176.000 0.358 0.000 0.919 482 Q CA -1.927 54.022 55.803 0.244 0.000 0.908 482 Q CB 1.005 29.828 28.738 0.142 0.000 1.245 482 Q HN 0.361 nan 8.270 nan 0.000 0.437 483 P HA 0.122 nan 4.420 nan 0.000 0.268 483 P C 0.165 177.633 177.300 0.280 0.000 1.205 483 P CA 0.767 64.082 63.100 0.359 0.000 0.771 483 P CB 0.724 32.504 31.700 0.132 0.000 0.858 484 G N 2.193 111.202 108.800 0.348 0.000 2.196 484 G HA2 -0.353 3.608 3.960 0.001 0.000 0.268 484 G HA3 -0.353 3.608 3.960 0.001 0.000 0.268 484 G C 0.957 176.095 174.900 0.395 0.000 0.975 484 G CA 0.696 45.994 45.100 0.331 0.000 0.648 484 G HN 0.591 nan 8.290 nan 0.000 0.538 485 E N -0.280 120.122 120.200 0.336 0.000 2.340 485 E HA 0.118 4.468 4.350 0.001 0.000 0.194 485 E C 0.855 177.615 176.600 0.268 0.000 0.996 485 E CA 0.386 56.956 56.400 0.284 0.000 0.869 485 E CB 0.126 29.930 29.700 0.173 0.000 0.835 485 E HN 0.562 nan 8.360 nan 0.000 0.493 486 E N 0.311 120.651 120.200 0.234 0.000 2.235 486 E HA 0.267 4.618 4.350 0.001 0.000 0.265 486 E C -0.577 176.124 176.600 0.169 0.000 0.940 486 E CA -0.652 55.780 56.400 0.053 0.000 0.819 486 E CB 1.322 31.027 29.700 0.009 0.000 1.206 486 E HN 0.188 nan 8.360 nan 0.000 0.409 487 W N 0.666 121.946 121.300 -0.033 0.000 3.275 487 W HA 0.491 5.152 4.660 0.001 0.000 0.306 487 W C -1.919 174.171 176.519 -0.715 0.000 1.259 487 W CA -0.831 56.268 57.345 -0.410 0.000 1.194 487 W CB 0.321 29.225 29.460 -0.927 0.000 1.375 487 W HN 0.348 nan 8.180 nan 0.000 0.564 488 L N 2.505 123.440 121.223 -0.479 0.000 2.329 488 L HA 0.501 4.842 4.340 0.001 0.000 0.279 488 L C -0.270 176.505 176.870 -0.158 0.000 1.014 488 L CA -0.435 54.023 54.840 -0.636 0.000 0.814 488 L CB 1.925 43.521 42.059 -0.771 0.000 1.257 488 L HN 0.527 nan 8.230 nan 0.000 0.424 489 Q N 3.621 123.411 119.800 -0.017 0.000 2.353 489 Q HA 0.681 5.021 4.340 0.001 0.000 0.268 489 Q C -2.038 174.008 176.000 0.077 0.000 1.045 489 Q CA -0.783 55.048 55.803 0.045 0.000 0.811 489 Q CB 2.213 31.012 28.738 0.102 0.000 1.305 489 Q HN 0.563 nan 8.270 nan 0.000 0.447 490 V N 3.412 123.382 119.914 0.093 0.000 2.448 490 V HA 0.242 4.362 4.120 0.001 0.000 0.295 490 V C -0.811 175.342 176.094 0.098 0.000 1.025 490 V CA -0.739 61.605 62.300 0.074 0.000 0.859 490 V CB 1.706 33.547 31.823 0.030 0.000 0.988 490 V HN 0.797 nan 8.190 nan 0.000 0.431 491 D N 4.004 124.431 120.400 0.045 0.000 2.359 491 D HA 0.340 4.980 4.640 0.001 0.000 0.230 491 D C 0.735 176.922 176.300 -0.189 0.000 1.118 491 D CA -0.239 53.673 54.000 -0.146 0.000 0.844 491 D CB 1.542 42.299 40.800 -0.072 0.000 1.059 491 D HN 0.418 nan 8.370 nan 0.000 0.493 492 L N 3.103 124.174 121.223 -0.253 0.000 2.552 492 L HA 0.199 4.539 4.340 0.001 0.000 0.227 492 L C 1.960 178.709 176.870 -0.200 0.000 1.146 492 L CA 0.572 55.302 54.840 -0.184 0.000 0.858 492 L CB -0.229 41.731 42.059 -0.165 0.000 0.969 492 L HN 0.772 nan 8.230 nan 0.000 0.451 493 G N -0.699 107.946 108.800 -0.258 0.000 2.317 493 G HA2 -0.271 3.689 3.960 0.001 0.000 0.227 493 G HA3 -0.271 3.689 3.960 0.001 0.000 0.227 493 G C 0.434 175.203 174.900 -0.217 0.000 1.042 493 G CA 0.217 45.196 45.100 -0.202 0.000 0.623 493 G HN 0.317 nan 8.290 nan 0.000 0.509 494 T N 1.435 115.835 114.554 -0.257 0.000 2.843 494 T HA 0.643 4.994 4.350 0.001 0.000 0.302 494 T C -3.100 171.367 174.700 -0.387 0.000 1.232 494 T CA -0.791 61.136 62.100 -0.287 0.000 1.009 494 T CB 2.340 71.059 68.868 -0.249 0.000 1.254 494 T HN 0.047 nan 8.240 nan 0.000 0.504 495 P HA 0.398 nan 4.420 nan 0.000 0.271 495 P C -0.838 175.876 177.300 -0.978 0.000 1.216 495 P CA -0.264 62.393 63.100 -0.739 0.000 0.771 495 P CB 0.456 31.516 31.700 -1.067 0.000 0.864 496 K N 1.227 121.275 120.400 -0.587 0.000 2.409 496 K HA 0.503 4.824 4.320 0.001 0.000 0.252 496 K C -0.466 176.198 176.600 0.107 0.000 1.036 496 K CA -0.662 55.431 56.287 -0.324 0.000 0.871 496 K CB 1.413 33.824 32.500 -0.148 0.000 1.374 496 K HN 0.182 nan 8.250 nan 0.000 0.459 497 T N 1.302 116.008 114.554 0.254 0.000 2.743 497 T HA 0.319 4.670 4.350 0.001 0.000 0.293 497 T C -0.276 174.499 174.700 0.125 0.000 0.945 497 T CA -0.489 61.767 62.100 0.261 0.000 1.030 497 T CB 0.703 69.706 68.868 0.226 0.000 0.912 497 T HN 0.134 nan 8.240 nan 0.000 0.483 498 V N 4.450 124.439 119.914 0.125 0.000 2.417 498 V HA 0.462 4.583 4.120 0.001 0.000 0.291 498 V C 0.764 176.914 176.094 0.093 0.000 1.024 498 V CA -0.549 61.816 62.300 0.108 0.000 0.861 498 V CB 1.709 33.637 31.823 0.175 0.000 0.985 498 V HN 0.861 nan 8.190 nan 0.000 0.436 499 K N 2.305 122.623 120.400 -0.138 0.000 2.517 499 K HA 0.524 4.845 4.320 0.001 0.000 0.210 499 K C 0.315 176.373 176.600 -0.903 0.000 1.166 499 K CA 0.451 56.516 56.287 -0.370 0.000 1.030 499 K CB 1.040 33.440 32.500 -0.167 0.000 0.974 499 K HN 0.968 nan 8.250 nan 0.000 0.585 500 G N 0.163 108.376 108.800 -0.979 0.000 2.328 500 G HA2 0.346 4.306 3.960 0.001 0.000 0.295 500 G HA3 0.346 4.306 3.960 0.001 0.000 0.295 500 G C -1.726 172.996 174.900 -0.296 0.000 1.413 500 G CA -0.378 44.155 45.100 -0.945 0.000 0.817 500 G HN 0.119 nan 8.290 nan 0.000 0.546 501 V N -2.218 117.644 119.914 -0.087 0.000 3.001 501 V HA 0.892 5.013 4.120 0.001 0.000 0.314 501 V C -0.461 175.634 176.094 0.001 0.000 1.099 501 V CA -1.285 61.018 62.300 0.005 0.000 0.989 501 V CB 1.870 33.717 31.823 0.041 0.000 1.040 501 V HN 0.805 nan 8.190 nan 0.000 0.434 502 I N 3.520 124.084 120.570 -0.010 0.000 2.382 502 I HA 0.527 4.698 4.170 0.001 0.000 0.286 502 I C -0.449 175.660 176.117 -0.013 0.000 1.002 502 I CA -0.308 60.996 61.300 0.006 0.000 1.135 502 I CB 1.711 39.714 38.000 0.005 0.000 1.288 502 I HN 0.632 nan 8.210 nan 0.000 0.448 503 I N 6.066 126.635 120.570 -0.002 0.000 2.437 503 I HA 0.419 4.590 4.170 0.001 0.000 0.298 503 I C -0.592 175.544 176.117 0.032 0.000 0.984 503 I CA -0.127 61.155 61.300 -0.030 0.000 1.214 503 I CB 1.626 39.559 38.000 -0.111 0.000 1.365 503 I HN 0.676 nan 8.210 nan 0.000 0.469 504 Q N 4.107 123.929 119.800 0.036 0.000 2.456 504 Q HA 0.547 4.887 4.340 0.001 0.000 0.283 504 Q C -0.575 175.482 176.000 0.094 0.000 1.084 504 Q CA -0.745 55.093 55.803 0.058 0.000 0.801 504 Q CB 2.209 30.972 28.738 0.042 0.000 1.434 504 Q HN 0.817 nan 8.270 nan 0.000 0.419 505 G N 0.385 109.262 108.800 0.128 0.000 2.504 505 G HA2 0.642 4.602 3.960 0.001 0.000 0.257 505 G HA3 0.642 4.602 3.960 0.001 0.000 0.257 505 G C -1.084 173.898 174.900 0.137 0.000 1.451 505 G CA 0.031 45.249 45.100 0.197 0.000 1.059 505 G HN 0.672 nan 8.290 nan 0.000 0.550 506 A N -1.653 121.258 122.820 0.153 0.000 2.449 506 A HA 0.671 4.991 4.320 0.001 0.000 0.302 506 A C 0.746 178.496 177.584 0.277 0.000 1.048 506 A CA -0.552 51.568 52.037 0.138 0.000 0.708 506 A CB 1.878 20.778 19.000 -0.168 0.000 1.274 506 A HN 0.661 nan 8.150 nan 0.000 0.410 507 R N 1.554 122.224 120.500 0.284 0.000 2.140 507 R HA 0.339 4.680 4.340 0.001 0.000 0.213 507 R C 1.179 177.574 176.300 0.158 0.000 1.059 507 R CA 1.597 57.803 56.100 0.176 0.000 1.000 507 R CB -0.149 30.261 30.300 0.183 0.000 0.910 507 R HN 1.912 nan 8.270 nan 0.000 0.455 508 G N -0.561 108.409 108.800 0.283 0.000 2.645 508 G HA2 0.048 4.009 3.960 0.001 0.000 0.246 508 G HA3 0.048 4.009 3.960 0.001 0.000 0.246 508 G C 0.205 175.105 174.900 -0.001 0.000 1.322 508 G CA -0.394 44.805 45.100 0.165 0.000 0.898 508 G HN 0.976 nan 8.290 nan 0.000 0.573 515 V N 3.179 123.058 119.914 -0.059 0.000 2.529 515 V HA 0.235 4.355 4.120 0.001 0.000 0.292 515 V C 0.538 176.584 176.094 -0.079 0.000 1.028 515 V CA 0.524 62.787 62.300 -0.061 0.000 1.074 515 V CB 0.821 32.607 31.823 -0.062 0.000 0.958 515 V HN 0.577 nan 8.190 nan 0.000 0.481 516 E N 4.611 124.770 120.200 -0.068 0.000 2.290 516 E HA 0.452 4.802 4.350 0.001 0.000 0.277 516 E C -0.169 176.376 176.600 -0.092 0.000 1.035 516 E CA -0.473 55.880 56.400 -0.078 0.000 0.873 516 E CB 0.912 30.569 29.700 -0.072 0.000 1.029 516 E HN 0.792 nan 8.360 nan 0.000 0.419 517 A N 6.031 128.799 122.820 -0.087 0.000 2.508 517 A HA 0.304 4.624 4.320 0.001 0.000 0.336 517 A C -0.395 177.203 177.584 0.022 0.000 1.360 517 A CA -0.719 51.287 52.037 -0.051 0.000 0.841 517 A CB 0.321 19.260 19.000 -0.102 0.000 1.136 517 A HN 0.722 nan 8.150 nan 0.000 0.489 518 R N 1.481 121.925 120.500 -0.093 0.000 2.345 518 R HA 0.410 4.751 4.340 0.001 0.000 0.331 518 R C 0.204 176.549 176.300 0.075 0.000 1.067 518 R CA 0.451 56.470 56.100 -0.134 0.000 0.962 518 R CB 0.536 30.599 30.300 -0.395 0.000 0.987 518 R HN 0.708 nan 8.270 nan 0.000 0.451 519 A N 3.579 126.501 122.820 0.170 0.000 2.423 519 A HA 0.844 5.164 4.320 0.001 0.000 0.304 519 A C -0.915 176.787 177.584 0.196 0.000 1.104 519 A CA -0.778 51.306 52.037 0.079 0.000 0.757 519 A CB 1.074 20.098 19.000 0.040 0.000 1.313 519 A HN 0.638 nan 8.150 nan 0.000 0.423 520 F N -1.268 118.730 119.950 0.080 0.000 2.693 520 F HA 0.654 5.182 4.527 0.001 0.000 0.309 520 F C -1.103 174.792 175.800 0.157 0.000 1.129 520 F CA -1.278 56.776 58.000 0.090 0.000 0.948 520 F CB 0.988 40.060 39.000 0.121 0.000 1.315 520 F HN 0.317 nan 8.300 nan 0.000 0.447 521 V N 2.698 122.823 119.914 0.351 0.000 2.461 521 V HA 0.368 4.488 4.120 0.001 0.000 0.275 521 V C 0.757 177.134 176.094 0.472 0.000 1.047 521 V CA -0.356 62.169 62.300 0.374 0.000 0.955 521 V CB 1.220 33.238 31.823 0.326 0.000 0.988 521 V HN 0.868 nan 8.190 nan 0.000 0.471 522 R N 2.715 123.452 120.500 0.395 0.000 2.265 522 R HA 0.293 4.633 4.340 0.001 0.000 0.194 522 R C 0.047 176.530 176.300 0.305 0.000 0.931 522 R CA 0.355 56.669 56.100 0.357 0.000 1.032 522 R CB 0.434 30.869 30.300 0.225 0.000 0.980 522 R HN 0.562 nan 8.270 nan 0.000 0.497 523 K N 0.166 120.769 120.400 0.338 0.000 2.587 523 K HA 0.294 4.615 4.320 0.001 0.000 0.276 523 K C -1.526 175.336 176.600 0.436 0.000 0.956 523 K CA -0.659 55.795 56.287 0.277 0.000 0.857 523 K CB 2.486 35.062 32.500 0.126 0.000 1.431 523 K HN -0.105 nan 8.250 nan 0.000 0.420 524 F N -1.231 118.898 119.950 0.297 0.000 2.713 524 F HA 0.597 5.125 4.527 0.001 0.000 0.311 524 F C -1.458 174.587 175.800 0.409 0.000 1.141 524 F CA -1.151 57.055 58.000 0.344 0.000 0.939 524 F CB 1.202 40.398 39.000 0.326 0.000 1.325 524 F HN 0.209 nan 8.300 nan 0.000 0.453 525 K N 1.173 121.956 120.400 0.639 0.000 2.238 525 K HA 0.848 5.168 4.320 0.001 0.000 0.239 525 K C -1.650 175.401 176.600 0.752 0.000 0.987 525 K CA -1.312 55.327 56.287 0.586 0.000 0.857 525 K CB 2.744 35.467 32.500 0.373 0.000 1.154 525 K HN 0.514 nan 8.250 nan 0.000 0.439 526 V N 1.398 121.689 119.914 0.629 0.000 2.588 526 V HA 0.358 4.479 4.120 0.001 0.000 0.304 526 V C -0.495 175.823 176.094 0.374 0.000 1.042 526 V CA -0.700 61.869 62.300 0.449 0.000 0.877 526 V CB 1.597 33.530 31.823 0.184 0.000 0.996 526 V HN 0.971 nan 8.190 nan 0.000 0.425 527 S N 4.249 120.106 115.700 0.263 0.000 2.638 527 S HA 0.960 5.430 4.470 0.001 0.000 0.302 527 S C -1.069 173.772 174.600 0.403 0.000 1.096 527 S CA -0.649 57.599 58.200 0.079 0.000 0.953 527 S CB 2.233 65.191 63.200 -0.403 0.000 1.107 527 S HN 1.091 nan 8.310 nan 0.000 0.503 528 Y N -1.871 118.593 120.300 0.274 0.000 2.624 528 Y HA 0.837 5.388 4.550 0.001 0.000 0.334 528 Y C -0.743 175.185 175.900 0.047 0.000 1.155 528 Y CA -0.821 57.428 58.100 0.247 0.000 1.046 528 Y CB 1.119 39.664 38.460 0.142 0.000 1.316 528 Y HN 0.923 nan 8.280 nan 0.000 0.457 529 S N 1.291 116.966 115.700 -0.041 0.000 2.552 529 S HA 0.508 4.978 4.470 0.001 0.000 0.272 529 S C -0.886 173.674 174.600 -0.067 0.000 1.150 529 S CA -0.787 57.180 58.200 -0.388 0.000 0.849 529 S CB 1.319 63.732 63.200 -1.312 0.000 1.113 529 S HN 0.904 nan 8.310 nan 0.000 0.458 530 L N 2.486 123.663 121.223 -0.076 0.000 2.408 530 L HA 0.215 4.556 4.340 0.001 0.000 0.215 530 L C 1.802 178.711 176.870 0.066 0.000 1.081 530 L CA 0.512 55.381 54.840 0.048 0.000 0.840 530 L CB -0.225 41.870 42.059 0.060 0.000 1.002 530 L HN 0.805 nan 8.230 nan 0.000 0.468 531 N N -0.374 118.236 118.700 -0.150 0.000 2.282 531 N HA 0.052 4.792 4.740 0.001 0.000 0.185 531 N C 1.326 176.546 175.510 -0.483 0.000 1.099 531 N CA 0.812 53.747 53.050 -0.191 0.000 0.878 531 N CB 0.448 38.827 38.487 -0.180 0.000 0.993 531 N HN 0.129 nan 8.380 nan 0.000 0.481 532 G N 0.134 108.364 108.800 -0.951 0.000 2.159 532 G HA2 -0.334 3.626 3.960 0.001 0.000 0.256 532 G HA3 -0.334 3.626 3.960 0.001 0.000 0.256 532 G C 0.775 175.288 174.900 -0.645 0.000 0.977 532 G CA 0.840 45.179 45.100 -1.268 0.000 0.652 532 G HN 0.510 nan 8.290 nan 0.000 0.531 533 K N -0.796 119.227 120.400 -0.629 0.000 2.412 533 K HA 0.155 4.475 4.320 0.001 0.000 0.201 533 K C -0.357 176.043 176.600 -0.333 0.000 1.275 533 K CA 0.174 56.290 56.287 -0.285 0.000 0.910 533 K CB 0.595 32.985 32.500 -0.184 0.000 1.346 533 K HN 0.236 nan 8.250 nan 0.000 0.490 534 D N 0.184 120.273 120.400 -0.518 0.000 2.233 534 D HA 0.187 4.827 4.640 0.001 0.000 0.240 534 D C -1.038 174.876 176.300 -0.644 0.000 1.074 534 D CA -0.121 53.648 54.000 -0.385 0.000 0.838 534 D CB 0.903 41.562 40.800 -0.236 0.000 1.124 534 D HN -0.000 nan 8.370 nan 0.000 0.475 535 W N 1.099 122.275 121.300 -0.206 0.000 2.632 535 W HA 0.342 5.002 4.660 0.000 0.000 0.328 535 W C 0.468 176.781 176.519 -0.344 0.000 1.044 535 W CA -0.747 56.414 57.345 -0.305 0.000 1.225 535 W CB 1.605 30.869 29.460 -0.326 0.000 1.396 535 W HN 0.069 nan 8.180 nan 0.000 0.499 536 E N 1.584 121.585 120.200 -0.331 0.000 2.212 536 E HA 0.353 4.703 4.350 0.001 0.000 0.268 536 E C -1.398 174.977 176.600 -0.375 0.000 0.902 536 E CA -1.176 55.003 56.400 -0.368 0.000 0.779 536 E CB 2.020 31.374 29.700 -0.577 0.000 1.172 536 E HN 0.317 nan 8.360 nan 0.000 0.409 537 Y N 0.998 121.285 120.300 -0.023 0.000 2.320 537 Y HA 0.282 4.832 4.550 0.000 0.000 0.324 537 Y C 0.620 176.670 175.900 0.250 0.000 1.190 537 Y CA -0.600 57.571 58.100 0.118 0.000 1.215 537 Y CB 0.779 39.265 38.460 0.042 0.000 1.221 537 Y HN 0.329 nan 8.280 nan 0.000 0.486 538 I N 4.071 124.912 120.570 0.452 0.000 2.533 538 I HA 0.002 4.173 4.170 0.001 0.000 0.284 538 I C -0.158 176.078 176.117 0.198 0.000 1.109 538 I CA -0.103 61.364 61.300 0.279 0.000 1.412 538 I CB 0.228 38.280 38.000 0.087 0.000 1.396 538 I HN 0.417 nan 8.210 nan 0.000 0.543 539 Q N 4.853 124.733 119.800 0.134 0.000 2.235 539 Q HA 0.268 4.608 4.340 0.001 0.000 0.256 539 Q C -0.698 175.303 176.000 0.000 0.000 0.951 539 Q CA -0.658 55.184 55.803 0.065 0.000 0.890 539 Q CB 2.115 30.896 28.738 0.070 0.000 1.279 539 Q HN 0.452 nan 8.270 nan 0.000 0.444 540 D N 2.105 122.479 120.400 -0.043 0.000 2.280 540 D HA 0.174 4.815 4.640 0.001 0.000 0.243 540 D C -1.742 174.537 176.300 -0.034 0.000 1.129 540 D CA -1.981 51.977 54.000 -0.070 0.000 0.848 540 D CB 1.513 42.248 40.800 -0.108 0.000 1.107 540 D HN 0.079 nan 8.370 nan 0.000 0.471 541 P HA -0.104 nan 4.420 nan 0.000 0.216 541 P C 1.206 178.497 177.300 -0.014 0.000 1.150 541 P CA 1.140 64.236 63.100 -0.007 0.000 0.843 541 P CB 0.338 32.038 31.700 0.001 0.000 0.787 542 R N -0.940 119.545 120.500 -0.024 0.000 2.090 542 R HA -0.020 4.320 4.340 0.001 0.000 0.228 542 R C 2.164 178.447 176.300 -0.028 0.000 1.110 542 R CA 1.993 58.079 56.100 -0.024 0.000 0.973 542 R CB -1.129 29.154 30.300 -0.028 0.000 0.869 542 R HN 0.342 nan 8.270 nan 0.000 0.440 543 T N -2.898 111.634 114.554 -0.037 0.000 3.037 543 T HA 0.035 4.385 4.350 0.001 0.000 0.251 543 T C 0.760 175.440 174.700 -0.034 0.000 1.079 543 T CA -0.160 61.916 62.100 -0.040 0.000 1.067 543 T CB 0.247 69.083 68.868 -0.054 0.000 0.948 543 T HN 0.172 nan 8.240 nan 0.000 0.496 544 Q N 0.518 120.301 119.800 -0.027 0.000 2.481 544 Q HA -0.150 4.190 4.340 0.001 0.000 0.272 544 Q C -0.755 175.229 176.000 -0.027 0.000 1.157 544 Q CA 0.522 56.314 55.803 -0.018 0.000 0.935 544 Q CB -0.805 27.926 28.738 -0.012 0.000 1.338 544 Q HN 0.579 nan 8.270 nan 0.000 0.494 545 Q N -1.068 118.706 119.800 -0.043 0.000 2.484 545 Q HA 0.489 4.829 4.340 0.001 0.000 0.285 545 Q C -2.529 173.426 176.000 -0.075 0.000 1.097 545 Q CA -2.216 53.547 55.803 -0.067 0.000 0.802 545 Q CB 1.521 30.210 28.738 -0.082 0.000 1.444 545 Q HN -0.133 nan 8.270 nan 0.000 0.429 546 P HA -0.057 nan 4.420 nan 0.000 0.263 546 P C -0.516 176.729 177.300 -0.091 0.000 1.175 546 P CA 0.369 63.414 63.100 -0.090 0.000 0.761 546 P CB 0.433 31.951 31.700 -0.303 0.000 0.794 547 K N 3.673 124.022 120.400 -0.084 0.000 2.350 547 K HA 0.174 4.495 4.320 0.001 0.000 0.279 547 K C -0.537 175.909 176.600 -0.257 0.000 1.027 547 K CA -0.218 55.912 56.287 -0.262 0.000 0.969 547 K CB -0.026 32.160 32.500 -0.522 0.000 0.954 547 K HN 0.401 nan 8.250 nan 0.000 0.474 548 L N 6.166 127.227 121.223 -0.271 0.000 2.270 548 L HA 0.307 4.648 4.340 0.001 0.000 0.286 548 L C -0.544 176.127 176.870 -0.331 0.000 1.059 548 L CA -0.721 54.004 54.840 -0.192 0.000 0.839 548 L CB 0.114 42.108 42.059 -0.109 0.000 1.221 548 L HN 0.525 nan 8.230 nan 0.000 0.431 549 F N 1.623 121.329 119.950 -0.406 0.000 2.429 549 F HA 0.167 4.695 4.527 0.000 0.000 0.348 549 F C 1.225 176.752 175.800 -0.455 0.000 1.109 549 F CA -0.430 57.236 58.000 -0.557 0.000 1.232 549 F CB 0.602 38.884 39.000 -1.198 0.000 1.157 549 F HN 0.393 nan 8.300 nan 0.000 0.564 550 E N 1.702 121.904 120.200 0.004 0.000 2.384 550 E HA 0.155 4.506 4.350 0.001 0.000 0.266 550 E C 0.498 177.264 176.600 0.275 0.000 1.012 550 E CA 0.092 56.562 56.400 0.116 0.000 0.901 550 E CB 0.979 30.757 29.700 0.129 0.000 0.967 550 E HN 0.824 nan 8.360 nan 0.000 0.435 551 G N 3.215 112.238 108.800 0.371 0.000 3.022 551 G HA2 0.176 4.136 3.960 0.001 0.000 0.157 551 G HA3 0.176 4.136 3.960 0.001 0.000 0.157 551 G C -0.006 175.098 174.900 0.339 0.000 1.468 551 G CA -0.411 45.002 45.100 0.522 0.000 1.058 551 G HN 0.461 nan 8.290 nan 0.000 0.581 552 N N -1.012 117.877 118.700 0.316 0.000 2.476 552 N HA 0.523 5.263 4.740 0.001 0.000 0.276 552 N C 0.105 175.623 175.510 0.013 0.000 1.204 552 N CA -0.406 52.720 53.050 0.127 0.000 0.974 552 N CB 1.928 40.437 38.487 0.036 0.000 1.204 552 N HN 0.181 nan 8.380 nan 0.000 0.543 553 M N 0.083 119.541 119.600 -0.237 0.000 2.504 553 M HA 0.182 4.662 4.480 0.001 0.000 0.370 553 M C -0.866 175.048 176.300 -0.643 0.000 1.110 553 M CA 0.037 55.143 55.300 -0.324 0.000 0.938 553 M CB 0.334 32.914 32.600 -0.033 0.000 1.460 553 M HN 0.527 nan 8.290 nan 0.000 0.535 554 H N -1.258 117.116 119.070 -1.161 0.000 3.037 554 H HA 0.086 4.642 4.556 0.001 0.000 0.336 554 H C -0.750 174.252 175.328 -0.544 0.000 1.323 554 H CA -0.451 55.185 56.048 -0.687 0.000 1.159 554 H CB 1.167 30.741 29.762 -0.313 0.000 1.882 554 H HN 0.258 nan 8.280 nan 0.000 0.535 555 Y N 1.780 121.734 120.300 -0.576 0.000 2.439 555 Y HA 0.052 4.603 4.550 0.001 0.000 0.292 555 Y C 1.185 177.074 175.900 -0.019 0.000 1.130 555 Y CA 1.601 59.634 58.100 -0.111 0.000 1.254 555 Y CB 0.033 38.470 38.460 -0.038 0.000 1.000 555 Y HN 0.527 nan 8.280 nan 0.000 0.554 556 D N -0.007 120.106 120.400 -0.479 0.000 2.856 556 D HA 0.044 4.685 4.640 0.001 0.000 0.283 556 D C 0.149 176.412 176.300 -0.061 0.000 1.051 556 D CA 0.561 54.416 54.000 -0.241 0.000 0.965 556 D CB 0.073 40.636 40.800 -0.394 0.000 1.201 556 D HN 0.109 nan 8.370 nan 0.000 0.474 557 T N 3.729 118.293 114.554 0.016 0.000 2.793 557 T HA 0.190 4.541 4.350 0.001 0.000 0.289 557 T C -2.410 172.282 174.700 -0.013 0.000 0.956 557 T CA -0.735 61.336 62.100 -0.049 0.000 1.177 557 T CB 1.249 70.046 68.868 -0.118 0.000 0.897 557 T HN 0.165 nan 8.240 nan 0.000 0.533 558 P HA 0.419 nan 4.420 nan 0.000 0.279 558 P C -0.719 176.605 177.300 0.041 0.000 1.276 558 P CA -0.654 62.460 63.100 0.023 0.000 0.801 558 P CB 0.884 32.595 31.700 0.019 0.000 1.127 559 D N 0.050 120.491 120.400 0.069 0.000 2.896 559 D HA 0.334 4.975 4.640 0.001 0.000 0.241 559 D C -0.598 175.766 176.300 0.107 0.000 1.188 559 D CA -0.281 53.777 54.000 0.097 0.000 0.879 559 D CB 2.316 43.198 40.800 0.137 0.000 1.553 559 D HN 0.274 nan 8.370 nan 0.000 0.515 560 I N 1.837 122.463 120.570 0.093 0.000 2.396 560 I HA 0.252 4.423 4.170 0.001 0.000 0.292 560 I C -0.776 175.417 176.117 0.127 0.000 0.999 560 I CA -0.375 60.975 61.300 0.083 0.000 1.310 560 I CB 0.322 38.348 38.000 0.043 0.000 1.404 560 I HN 0.072 nan 8.210 nan 0.000 0.496 561 R N 7.736 128.321 120.500 0.142 0.000 2.435 561 R HA 0.453 4.793 4.340 0.001 0.000 0.308 561 R C -0.969 175.389 176.300 0.097 0.000 0.975 561 R CA -0.670 55.561 56.100 0.217 0.000 0.867 561 R CB 1.548 32.067 30.300 0.366 0.000 1.171 561 R HN 0.715 nan 8.270 nan 0.000 0.470 562 R N 2.143 122.685 120.500 0.070 0.000 2.532 562 R HA 0.630 4.971 4.340 0.001 0.000 0.272 562 R C -0.214 176.138 176.300 0.085 0.000 1.032 562 R CA -0.398 55.629 56.100 -0.123 0.000 1.089 562 R CB 0.901 31.161 30.300 -0.067 0.000 1.098 562 R HN 0.420 nan 8.270 nan 0.000 0.526 563 F N -2.460 117.579 119.950 0.149 0.000 2.711 563 F HA 0.374 4.901 4.527 0.001 0.000 0.313 563 F C -1.071 174.785 175.800 0.093 0.000 1.141 563 F CA -1.755 56.348 58.000 0.171 0.000 0.941 563 F CB 0.440 39.611 39.000 0.284 0.000 1.349 563 F HN 0.191 nan 8.300 nan 0.000 0.464 564 D N 2.610 123.222 120.400 0.354 0.000 2.414 564 D HA 0.209 4.849 4.640 0.001 0.000 0.242 564 D C -2.371 174.073 176.300 0.239 0.000 1.129 564 D CA -0.834 53.290 54.000 0.207 0.000 0.885 564 D CB 0.466 41.353 40.800 0.146 0.000 1.198 564 D HN 0.284 nan 8.370 nan 0.000 0.437 565 P HA 0.096 nan 4.420 nan 0.000 0.267 565 P C -0.321 177.031 177.300 0.087 0.000 1.209 565 P CA 0.042 63.208 63.100 0.109 0.000 0.763 565 P CB 0.232 31.968 31.700 0.059 0.000 0.816 566 I N 1.549 122.160 120.570 0.069 0.000 2.646 566 I HA 0.647 4.817 4.170 0.001 0.000 0.299 566 I C -2.701 173.461 176.117 0.075 0.000 1.036 566 I CA -3.489 57.783 61.300 -0.047 0.000 1.074 566 I CB 2.514 40.209 38.000 -0.508 0.000 1.258 566 I HN 0.048 nan 8.210 nan 0.000 0.430 567 P HA 0.486 nan 4.420 nan 0.000 0.287 567 P C -1.034 176.481 177.300 0.359 0.000 1.281 567 P CA -0.055 63.273 63.100 0.379 0.000 0.781 567 P CB 1.445 33.368 31.700 0.371 0.000 0.903 568 A N 2.945 125.936 122.820 0.284 0.000 2.566 568 A HA 0.337 4.658 4.320 0.001 0.000 0.297 568 A C 0.484 178.085 177.584 0.028 0.000 1.059 568 A CA -0.435 51.727 52.037 0.208 0.000 0.691 568 A CB 1.498 20.650 19.000 0.253 0.000 1.282 568 A HN 0.479 nan 8.150 nan 0.000 0.401 569 Q N 0.099 119.881 119.800 -0.030 0.000 2.349 569 Q HA 0.231 4.571 4.340 0.001 0.000 0.209 569 Q C -0.901 174.897 176.000 -0.337 0.000 0.920 569 Q CA 0.917 56.565 55.803 -0.259 0.000 0.901 569 Q CB 0.227 28.725 28.738 -0.400 0.000 1.021 569 Q HN 0.739 nan 8.270 nan 0.000 0.519 570 Y N -0.425 119.883 120.300 0.013 0.000 2.409 570 Y HA 0.562 5.112 4.550 0.001 0.000 0.343 570 Y C -0.778 175.270 175.900 0.248 0.000 0.973 570 Y CA -1.087 57.077 58.100 0.106 0.000 1.064 570 Y CB 2.117 40.626 38.460 0.081 0.000 1.207 570 Y HN -0.286 nan 8.280 nan 0.000 0.452 571 V N 3.778 123.926 119.914 0.390 0.000 2.656 571 V HA 0.575 4.696 4.120 0.001 0.000 0.307 571 V C -0.553 175.647 176.094 0.176 0.000 1.051 571 V CA -1.159 61.333 62.300 0.321 0.000 0.893 571 V CB 2.120 34.063 31.823 0.200 0.000 0.999 571 V HN 0.707 nan 8.190 nan 0.000 0.426 572 R N 2.351 122.884 120.500 0.055 0.000 2.534 572 R HA 0.774 5.114 4.340 0.001 0.000 0.301 572 R C -1.544 174.701 176.300 -0.091 0.000 0.961 572 R CA -0.620 55.322 56.100 -0.264 0.000 0.871 572 R CB 2.383 32.175 30.300 -0.848 0.000 1.170 572 R HN 0.518 nan 8.270 nan 0.000 0.446 573 V N 4.480 124.320 119.914 -0.124 0.000 2.384 573 V HA 0.334 4.454 4.120 0.001 0.000 0.287 573 V C -1.174 174.960 176.094 0.067 0.000 1.020 573 V CA -0.731 61.598 62.300 0.049 0.000 0.850 573 V CB 1.248 33.021 31.823 -0.084 0.000 0.987 573 V HN 0.611 nan 8.190 nan 0.000 0.436 574 Y N 5.824 126.309 120.300 0.308 0.000 2.402 574 Y HA 0.455 5.005 4.550 0.001 0.000 0.332 574 Y C -2.297 173.855 175.900 0.421 0.000 0.960 574 Y CA -3.322 54.998 58.100 0.367 0.000 1.228 574 Y CB 1.190 39.870 38.460 0.365 0.000 1.120 574 Y HN 0.471 nan 8.280 nan 0.000 0.491 575 P HA 0.016 nan 4.420 nan 0.000 0.267 575 P C 0.400 178.072 177.300 0.620 0.000 1.205 575 P CA 0.249 63.679 63.100 0.551 0.000 0.765 575 P CB 1.341 33.296 31.700 0.424 0.000 0.828 576 E N 3.336 123.850 120.200 0.523 0.000 2.290 576 E HA 0.115 4.466 4.350 0.001 0.000 0.199 576 E C 0.039 176.660 176.600 0.034 0.000 0.912 576 E CA 0.670 57.260 56.400 0.317 0.000 0.924 576 E CB 0.549 30.373 29.700 0.208 0.000 0.901 576 E HN 0.259 nan 8.360 nan 0.000 0.487 577 R N -1.160 119.364 120.500 0.040 0.000 2.774 577 R HA 0.565 4.905 4.340 0.001 0.000 0.272 577 R C -1.632 174.659 176.300 -0.016 0.000 1.000 577 R CA -0.658 55.215 56.100 -0.377 0.000 0.906 577 R CB 1.628 31.799 30.300 -0.215 0.000 1.227 577 R HN 0.107 nan 8.270 nan 0.000 0.468 578 W N -0.834 120.466 121.300 -0.000 0.000 3.005 578 W HA 0.525 5.185 4.660 0.001 0.000 0.343 578 W C -0.603 175.798 176.519 -0.197 0.000 1.243 578 W CA -1.113 56.180 57.345 -0.086 0.000 1.186 578 W CB -0.106 29.301 29.460 -0.090 0.000 1.453 578 W HN 0.615 nan 8.180 nan 0.000 0.575 579 S N 0.037 115.630 115.700 -0.178 0.000 2.598 579 S HA 0.259 4.729 4.470 0.001 0.000 0.256 579 S C -1.653 172.923 174.600 -0.040 0.000 1.350 579 S CA -0.121 57.873 58.200 -0.344 0.000 0.984 579 S CB 0.594 63.281 63.200 -0.855 0.000 0.930 579 S HN 0.442 nan 8.310 nan 0.000 0.577 580 P HA 0.020 nan 4.420 nan 0.000 0.219 580 P C 1.378 178.704 177.300 0.042 0.000 1.146 580 P CA 1.615 64.727 63.100 0.021 0.000 0.808 580 P CB -0.308 31.393 31.700 0.002 0.000 0.779 581 A N -1.072 121.756 122.820 0.013 0.000 2.067 581 A HA 0.342 4.663 4.320 0.001 0.000 0.219 581 A C 1.300 178.902 177.584 0.030 0.000 1.158 581 A CA 1.403 53.456 52.037 0.027 0.000 0.661 581 A CB -1.165 17.867 19.000 0.052 0.000 0.801 581 A HN 0.368 nan 8.150 nan 0.000 0.452 582 G N -1.601 107.221 108.800 0.037 0.000 2.466 582 G HA2 -0.053 3.907 3.960 0.001 0.000 0.316 582 G HA3 -0.053 3.907 3.960 0.001 0.000 0.316 582 G C -0.403 174.282 174.900 -0.357 0.000 1.270 582 G CA -0.496 44.500 45.100 -0.174 0.000 0.982 582 G HN 0.534 nan 8.290 nan 0.000 0.506 583 I N 1.990 122.099 120.570 -0.768 0.000 2.517 583 I HA 0.474 4.644 4.170 0.001 0.000 0.285 583 I C 1.151 176.837 176.117 -0.718 0.000 1.106 583 I CA 1.084 61.975 61.300 -0.682 0.000 1.402 583 I CB 0.671 38.135 38.000 -0.894 0.000 1.399 583 I HN 0.921 nan 8.210 nan 0.000 0.535 584 G N 7.410 115.808 108.800 -0.671 0.000 2.719 584 G HA2 0.765 4.726 3.960 0.001 0.000 0.298 584 G HA3 0.765 4.726 3.960 0.001 0.000 0.298 584 G C -0.993 173.631 174.900 -0.461 0.000 1.433 584 G CA -0.680 43.745 45.100 -1.125 0.000 1.034 584 G HN 0.595 nan 8.290 nan 0.000 0.517 585 M N 0.698 120.123 119.600 -0.292 0.000 2.603 585 M HA 0.765 5.245 4.480 0.001 0.000 0.275 585 M C -1.471 174.886 176.300 0.094 0.000 1.226 585 M CA -1.065 54.235 55.300 0.001 0.000 0.870 585 M CB 2.306 34.961 32.600 0.092 0.000 1.716 585 M HN 0.393 nan 8.290 nan 0.000 0.482 586 R N 0.724 121.273 120.500 0.081 0.000 2.854 586 R HA 0.926 5.267 4.340 0.001 0.000 0.271 586 R C -1.912 174.410 176.300 0.037 0.000 0.994 586 R CA -0.938 55.211 56.100 0.081 0.000 0.945 586 R CB 2.636 32.981 30.300 0.075 0.000 1.194 586 R HN 0.707 nan 8.270 nan 0.000 0.476 587 L N 0.887 122.123 121.223 0.022 0.000 2.472 587 L HA 0.490 4.830 4.340 0.001 0.000 0.260 587 L C -1.547 175.318 176.870 -0.010 0.000 0.963 587 L CA -0.420 54.411 54.840 -0.015 0.000 0.829 587 L CB 2.210 44.246 42.059 -0.038 0.000 1.348 587 L HN 0.666 nan 8.230 nan 0.000 0.408 588 E N 2.052 122.242 120.200 -0.017 0.000 2.343 588 E HA 0.760 5.110 4.350 0.001 0.000 0.270 588 E C -1.911 174.679 176.600 -0.016 0.000 0.895 588 E CA -0.586 55.806 56.400 -0.014 0.000 0.767 588 E CB 2.296 31.989 29.700 -0.011 0.000 1.248 588 E HN 0.353 nan 8.360 nan 0.000 0.440 589 V N 3.762 123.669 119.914 -0.012 0.000 2.513 589 V HA 0.488 4.609 4.120 0.001 0.000 0.299 589 V C -0.295 175.784 176.094 -0.024 0.000 1.035 589 V CA -0.766 61.532 62.300 -0.003 0.000 0.889 589 V CB 1.230 33.062 31.823 0.016 0.000 0.988 589 V HN 0.606 nan 8.190 nan 0.000 0.440 590 L N 3.858 125.053 121.223 -0.047 0.000 2.334 590 L HA 0.994 5.335 4.340 0.001 0.000 0.276 590 L C 0.717 177.545 176.870 -0.070 0.000 1.014 590 L CA 0.042 54.840 54.840 -0.070 0.000 0.815 590 L CB 1.694 43.688 42.059 -0.108 0.000 1.268 590 L HN 0.920 nan 8.230 nan 0.000 0.428 591 G N 0.714 109.484 108.800 -0.050 0.000 2.513 591 G HA2 0.398 4.359 3.960 0.001 0.000 0.182 591 G HA3 0.398 4.359 3.960 0.001 0.000 0.182 591 G C -1.467 173.425 174.900 -0.013 0.000 1.190 591 G CA 0.113 45.196 45.100 -0.028 0.000 0.987 591 G HN 1.005 nan 8.290 nan 0.000 0.479 592 c N -1.306 117.301 118.600 0.012 0.000 3.275 592 c HA 0.693 5.264 4.570 0.001 0.000 0.340 592 c C -1.334 172.783 174.090 0.045 0.000 1.366 592 c CA -1.087 55.252 56.329 0.018 0.000 1.227 592 c CB 1.093 43.617 42.510 0.023 0.000 1.512 592 c HN 0.817 nan 8.230 nan 0.000 0.461 593 D N 0.797 121.218 120.400 0.035 0.000 2.399 593 D HA 0.215 4.855 4.640 0.001 0.000 0.241 593 D C 0.012 176.429 176.300 0.195 0.000 1.133 593 D CA 0.452 54.480 54.000 0.046 0.000 0.890 593 D CB 0.450 41.260 40.800 0.018 0.000 1.201 593 D HN 0.596 nan 8.370 nan 0.000 0.432 594 W N 1.513 122.805 121.300 -0.013 0.000 2.314 594 W HA 0.027 4.688 4.660 0.001 0.000 0.339 594 W C 1.144 177.657 176.519 -0.009 0.000 1.293 594 W CA -0.334 57.006 57.345 -0.009 0.000 1.288 594 W CB -0.603 28.853 29.460 -0.006 0.000 1.186 594 W HN 0.203 nan 8.180 nan 0.000 0.566 595 T N 0.000 114.656 114.554 0.171 0.000 3.816 595 T HA 0.000 4.350 4.350 0.001 0.000 0.228 595 T CA 0.000 62.150 62.100 0.083 0.000 1.349 595 T CB 0.000 68.891 68.868 0.039 0.000 0.612 595 T HN 0.000 nan 8.240 nan 0.000 0.658