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 2xn4_1_A DATA FIRST_RESID 306 DATA SEQUENCE PKLMVVVGGQ APKAIRSVEC YDFKEERWHQ VAELPSRRCR AGMVYMAGLV DATA SEQUENCE FAVGGFNGSL RVRTVDSYDP VKDQWTSVAN MRDRRSTLGA AVLNGLLYAV DATA SEQUENCE GGFDGSTGLS SVEAYNIKSN EWFHVAPMNT RRSSVGVGVV GGLLYAVGGY DATA SEQUENCE DVASRQCLST VECYNATTNE WTYIAEMSTR RSGAGVGVLN NLLYAVGGHD DATA SEQUENCE GPLVRKSVEV YDPTTNAWRQ VADMNMCRRN AGVCAVNGLL YVVGGDDGSC DATA SEQUENCE NLASVEYYNP TTDKWTVVSS CMSTGRSYAG VTVIDK 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 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P C 0.000 177.300 177.300 -0.001 0.000 1.155 306 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 306 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 307 K N 1.876 122.289 120.400 0.022 0.000 2.267 307 K HA 0.736 5.003 4.320 -0.089 0.000 0.246 307 K C -0.557 176.122 176.600 0.131 0.000 0.954 307 K CA -0.679 55.633 56.287 0.042 0.000 0.824 307 K CB 2.425 34.922 32.500 -0.006 0.000 1.167 307 K HN 0.424 nan 8.250 nan 0.000 0.431 308 L N 2.055 123.309 121.223 0.052 0.000 2.362 308 L HA 0.498 4.784 4.340 -0.089 0.000 0.275 308 L C -0.221 176.639 176.870 -0.017 0.000 0.998 308 L CA -0.764 54.060 54.840 -0.028 0.000 0.820 308 L CB 2.015 44.051 42.059 -0.038 0.000 1.270 308 L HN 0.474 nan 8.230 nan 0.000 0.415 309 M N 4.024 123.568 119.600 -0.093 0.000 2.144 309 M HA 0.456 4.882 4.480 -0.089 0.000 0.356 309 M C -1.282 175.001 176.300 -0.028 0.000 1.217 309 M CA -0.434 54.844 55.300 -0.036 0.000 1.087 309 M CB 1.125 33.671 32.600 -0.089 0.000 1.609 309 M HN 0.321 nan 8.290 nan 0.000 0.467 310 V N 5.990 125.926 119.914 0.036 0.000 2.435 310 V HA 0.547 4.614 4.120 -0.089 0.000 0.290 310 V C -0.572 175.597 176.094 0.124 0.000 1.030 310 V CA -0.751 61.585 62.300 0.059 0.000 0.881 310 V CB 1.620 33.459 31.823 0.027 0.000 0.983 310 V HN 0.675 nan 8.190 nan 0.000 0.445 311 V N 5.102 125.104 119.914 0.147 0.000 2.483 311 V HA 0.514 4.580 4.120 -0.089 0.000 0.297 311 V C -0.448 175.702 176.094 0.092 0.000 1.027 311 V CA -0.563 61.822 62.300 0.141 0.000 0.855 311 V CB 1.893 33.812 31.823 0.160 0.000 0.995 311 V HN 0.593 nan 8.190 nan 0.000 0.424 312 V N 4.579 124.551 119.914 0.096 0.000 2.407 312 V HA 0.842 4.909 4.120 -0.089 0.000 0.291 312 V C 0.942 177.053 176.094 0.029 0.000 1.018 312 V CA 0.582 62.930 62.300 0.080 0.000 0.842 312 V CB 0.860 32.780 31.823 0.161 0.000 0.996 312 V HN 1.275 nan 8.190 nan 0.000 0.426 313 G N 4.249 113.035 108.800 -0.023 0.000 2.596 313 G HA2 0.265 4.172 3.960 -0.089 0.000 0.295 313 G HA3 0.265 4.172 3.960 -0.089 0.000 0.295 313 G C 0.664 175.563 174.900 -0.002 0.000 1.240 313 G CA 0.129 45.203 45.100 -0.043 0.000 0.985 313 G HN 2.491 nan 8.290 nan 0.000 0.555 314 G N -2.067 106.745 108.800 0.020 0.000 2.483 314 G HA2 0.514 4.421 3.960 -0.089 0.000 0.521 314 G HA3 0.514 4.421 3.960 -0.089 0.000 0.521 314 G C -0.400 174.533 174.900 0.055 0.000 1.278 314 G CA 0.840 45.978 45.100 0.063 0.000 0.965 314 G HN 2.207 nan 8.290 nan 0.000 0.504 315 Q N -0.965 118.884 119.800 0.081 0.000 2.337 315 Q HA 0.780 5.066 4.340 -0.089 0.000 0.266 315 Q C 0.159 176.180 176.000 0.034 0.000 1.023 315 Q CA -0.453 55.388 55.803 0.064 0.000 0.829 315 Q CB 2.166 30.962 28.738 0.096 0.000 1.306 315 Q HN 1.777 nan 8.270 nan 0.000 0.449 316 A N 2.695 125.522 122.820 0.012 0.000 2.469 316 A HA 0.266 4.533 4.320 -0.089 0.000 0.245 316 A C -1.287 176.289 177.584 -0.013 0.000 1.221 316 A CA -0.246 51.785 52.037 -0.010 0.000 0.946 316 A CB 0.015 19.000 19.000 -0.024 0.000 1.049 316 A HN 0.756 nan 8.150 nan 0.000 0.529 317 P HA 0.121 nan 4.420 nan 0.000 0.261 317 P C 0.020 177.333 177.300 0.022 0.000 1.268 317 P CA 0.185 63.291 63.100 0.011 0.000 0.833 317 P CB 0.102 31.804 31.700 0.004 0.000 1.231 318 K N 0.848 121.254 120.400 0.010 0.000 2.355 318 K HA 0.406 4.673 4.320 -0.089 0.000 0.270 318 K C 0.458 177.066 176.600 0.013 0.000 1.003 318 K CA -0.405 55.888 56.287 0.011 0.000 0.957 318 K CB 0.568 33.064 32.500 -0.007 0.000 0.939 318 K HN -0.018 nan 8.250 nan 0.000 0.482 319 A N 3.890 126.720 122.820 0.017 0.000 2.492 319 A HA 0.253 4.520 4.320 -0.089 0.000 0.254 319 A C 0.266 177.828 177.584 -0.037 0.000 1.091 319 A CA -0.222 51.814 52.037 -0.000 0.000 0.768 319 A CB -0.543 18.439 19.000 -0.031 0.000 1.028 319 A HN 0.759 nan 8.150 nan 0.000 0.498 320 I N -0.893 119.653 120.570 -0.039 0.000 3.067 320 I HA 0.649 4.766 4.170 -0.089 0.000 0.312 320 I C 0.524 176.592 176.117 -0.083 0.000 1.073 320 I CA -1.195 60.071 61.300 -0.055 0.000 1.016 320 I CB 2.113 40.086 38.000 -0.044 0.000 1.227 320 I HN 0.633 nan 8.210 nan 0.000 0.456 321 R N 0.689 121.136 120.500 -0.089 0.000 2.307 321 R HA 0.162 4.448 4.340 -0.089 0.000 0.200 321 R C 0.864 177.097 176.300 -0.111 0.000 0.893 321 R CA 0.156 56.181 56.100 -0.125 0.000 1.042 321 R CB 0.398 30.628 30.300 -0.116 0.000 1.059 321 R HN 0.797 nan 8.270 nan 0.000 0.530 322 S N 1.002 116.662 115.700 -0.067 0.000 2.549 322 S HA 0.120 4.537 4.470 -0.089 0.000 0.286 322 S C 0.090 174.674 174.600 -0.027 0.000 1.314 322 S CA -0.332 57.846 58.200 -0.038 0.000 1.062 322 S CB 0.779 63.959 63.200 -0.035 0.000 0.865 322 S HN -0.053 nan 8.310 nan 0.000 0.498 323 V N 5.079 124.999 119.914 0.010 0.000 2.487 323 V HA 0.527 4.593 4.120 -0.089 0.000 0.298 323 V C -0.170 175.941 176.094 0.028 0.000 1.028 323 V CA -0.662 61.656 62.300 0.031 0.000 0.860 323 V CB 1.583 33.453 31.823 0.079 0.000 0.991 323 V HN 0.985 nan 8.190 nan 0.000 0.427 324 E N 2.435 122.658 120.200 0.038 0.000 2.277 324 E HA 0.666 4.963 4.350 -0.089 0.000 0.266 324 E C -1.509 175.171 176.600 0.133 0.000 0.901 324 E CA -0.564 55.884 56.400 0.079 0.000 0.782 324 E CB 2.337 32.093 29.700 0.094 0.000 1.228 324 E HN 0.654 nan 8.360 nan 0.000 0.424 325 C N 1.928 121.217 119.300 -0.017 0.000 2.498 325 C HA 0.363 4.769 4.460 -0.089 0.000 0.316 325 C C -1.030 173.787 174.990 -0.288 0.000 1.209 325 C CA -0.845 58.072 59.018 -0.168 0.000 1.518 325 C CB 0.220 27.730 27.740 -0.383 0.000 2.147 325 C HN 0.707 nan 8.230 nan 0.000 0.483 326 Y N 2.574 122.438 120.300 -0.726 0.000 2.326 326 Y HA 0.401 4.897 4.550 -0.090 0.000 0.337 326 Y C 0.131 175.467 175.900 -0.939 0.000 1.023 326 Y CA -0.035 57.300 58.100 -1.274 0.000 1.143 326 Y CB 0.526 37.772 38.460 -2.023 0.000 1.183 326 Y HN 0.695 nan 8.280 nan 0.000 0.485 327 D N 5.658 125.370 120.400 -1.148 0.000 2.359 327 D HA 0.059 4.646 4.640 -0.089 0.000 0.230 327 D C 0.316 175.990 176.300 -1.044 0.000 1.118 327 D CA -0.055 53.480 54.000 -0.775 0.000 0.844 327 D CB 0.378 40.961 40.800 -0.362 0.000 1.059 327 D HN 0.575 nan 8.370 nan 0.000 0.493 328 F N 3.171 122.785 119.950 -0.560 0.000 2.171 328 F HA -0.104 4.370 4.527 -0.088 0.000 0.300 328 F C 2.710 178.348 175.800 -0.270 0.000 1.090 328 F CA 1.617 59.378 58.000 -0.399 0.000 1.293 328 F CB -0.591 38.277 39.000 -0.220 0.000 1.013 328 F HN 0.468 nan 8.300 nan 0.000 0.486 329 K N 0.624 120.982 120.400 -0.070 0.000 2.001 329 K HA -0.141 4.126 4.320 -0.089 0.000 0.208 329 K C 1.817 178.357 176.600 -0.100 0.000 1.048 329 K CA 1.807 58.058 56.287 -0.060 0.000 0.932 329 K CB -1.187 31.284 32.500 -0.048 0.000 0.715 329 K HN 0.451 nan 8.250 nan 0.000 0.437 330 E N -0.057 120.044 120.200 -0.165 0.000 2.285 330 E HA -0.022 4.275 4.350 -0.089 0.000 0.194 330 E C -0.549 175.942 176.600 -0.182 0.000 0.997 330 E CA 0.313 56.624 56.400 -0.148 0.000 0.845 330 E CB 0.181 29.795 29.700 -0.143 0.000 0.782 330 E HN 0.628 nan 8.360 nan 0.000 0.491 331 E N 0.528 120.520 120.200 -0.347 0.000 2.320 331 E HA -0.240 4.056 4.350 -0.089 0.000 0.234 331 E C -0.447 176.018 176.600 -0.225 0.000 1.183 331 E CA 0.473 56.680 56.400 -0.322 0.000 0.713 331 E CB -1.522 28.176 29.700 -0.003 0.000 1.226 331 E HN 0.353 nan 8.360 nan 0.000 0.382 332 R N -1.297 118.907 120.500 -0.494 0.000 2.710 332 R HA 0.613 4.900 4.340 -0.089 0.000 0.270 332 R C -1.358 174.801 176.300 -0.237 0.000 1.021 332 R CA -1.101 54.911 56.100 -0.147 0.000 0.889 332 R CB 0.842 31.140 30.300 -0.004 0.000 1.243 332 R HN -0.017 nan 8.270 nan 0.000 0.464 333 W N 2.312 123.662 121.300 0.083 0.000 2.449 333 W HA 0.426 5.037 4.660 -0.081 0.000 0.331 333 W C 0.351 176.905 176.519 0.058 0.000 1.119 333 W CA 0.074 57.445 57.345 0.043 0.000 1.240 333 W CB 1.087 30.586 29.460 0.065 0.000 1.251 333 W HN 0.534 nan 8.180 nan 0.000 0.576 334 H N 0.119 119.328 119.070 0.231 0.000 2.865 334 H HA 0.416 4.920 4.556 -0.088 0.000 0.372 334 H C -0.682 174.737 175.328 0.151 0.000 1.173 334 H CA -1.139 54.999 56.048 0.149 0.000 1.147 334 H CB 1.093 30.898 29.762 0.073 0.000 1.805 334 H HN 0.266 nan 8.280 nan 0.000 0.553 335 Q N 1.669 121.594 119.800 0.207 0.000 2.327 335 Q HA 0.304 4.591 4.340 -0.089 0.000 0.254 335 Q C 0.729 176.862 176.000 0.222 0.000 0.952 335 Q CA -0.307 55.583 55.803 0.145 0.000 0.884 335 Q CB 2.220 31.028 28.738 0.116 0.000 1.224 335 Q HN 0.571 nan 8.270 nan 0.000 0.422 336 V N -1.760 118.251 119.914 0.162 0.000 3.240 336 V HA 0.840 4.906 4.120 -0.089 0.000 0.306 336 V C -0.104 176.105 176.094 0.191 0.000 1.227 336 V CA -1.171 61.250 62.300 0.201 0.000 1.047 336 V CB 0.848 32.791 31.823 0.201 0.000 1.203 336 V HN 0.799 nan 8.190 nan 0.000 0.471 337 A N 1.303 124.286 122.820 0.272 0.000 2.566 337 A HA 0.279 4.545 4.320 -0.089 0.000 0.245 337 A C 0.606 178.405 177.584 0.359 0.000 1.056 337 A CA 0.387 52.619 52.037 0.325 0.000 0.757 337 A CB -0.965 18.299 19.000 0.440 0.000 0.979 337 A HN 1.086 nan 8.150 nan 0.000 0.508 338 E N 3.001 123.314 120.200 0.189 0.000 2.418 338 E HA 0.283 4.580 4.350 -0.089 0.000 0.261 338 E C -0.614 175.906 176.600 -0.132 0.000 1.070 338 E CA -0.601 55.827 56.400 0.046 0.000 0.931 338 E CB 0.328 30.024 29.700 -0.007 0.000 0.954 338 E HN 0.543 nan 8.360 nan 0.000 0.439 339 L N 2.905 123.871 121.223 -0.427 0.000 2.499 339 L HA 0.004 4.291 4.340 -0.089 0.000 0.281 339 L C -1.430 175.179 176.870 -0.436 0.000 1.234 339 L CA -1.098 53.235 54.840 -0.844 0.000 0.839 339 L CB 0.220 41.855 42.059 -0.708 0.000 1.104 339 L HN 0.571 nan 8.230 nan 0.000 0.500 340 P HA -0.094 nan 4.420 nan 0.000 0.219 340 P C -0.378 176.834 177.300 -0.147 0.000 1.146 340 P CA 0.910 63.913 63.100 -0.161 0.000 0.808 340 P CB 0.233 31.874 31.700 -0.097 0.000 0.779 341 S N -2.892 112.689 115.700 -0.198 0.000 2.607 341 S HA 0.474 4.891 4.470 -0.089 0.000 0.273 341 S C -0.642 173.850 174.600 -0.181 0.000 1.148 341 S CA -1.208 56.897 58.200 -0.159 0.000 0.833 341 S CB 1.478 64.597 63.200 -0.136 0.000 1.130 341 S HN -0.201 nan 8.310 nan 0.000 0.470 342 R N 0.728 121.136 120.500 -0.153 0.000 2.502 342 R HA 0.259 4.546 4.340 -0.089 0.000 0.292 342 R C 0.095 176.303 176.300 -0.153 0.000 0.998 342 R CA 0.386 56.397 56.100 -0.147 0.000 1.056 342 R CB 0.175 30.389 30.300 -0.143 0.000 0.939 342 R HN 0.571 nan 8.270 nan 0.000 0.411 343 R N 3.195 123.619 120.500 -0.127 0.000 2.508 343 R HA 0.284 4.571 4.340 -0.089 0.000 0.283 343 R C -1.313 174.968 176.300 -0.031 0.000 1.120 343 R CA -0.536 55.508 56.100 -0.094 0.000 0.958 343 R CB 0.905 31.130 30.300 -0.125 0.000 1.215 343 R HN 0.921 nan 8.270 nan 0.000 0.427 344 C N 1.074 120.388 119.300 0.024 0.000 3.044 344 C HA 0.662 5.068 4.460 -0.089 0.000 0.315 344 C C 0.267 175.295 174.990 0.064 0.000 1.320 344 C CA -0.817 58.242 59.018 0.069 0.000 1.582 344 C CB 1.891 29.687 27.740 0.092 0.000 2.039 344 C HN 1.099 nan 8.230 nan 0.000 0.466 345 R N -0.700 119.839 120.500 0.064 0.000 3.770 345 R HA -0.106 4.181 4.340 -0.089 0.000 0.305 345 R C 0.227 176.574 176.300 0.078 0.000 1.184 345 R CA 0.924 57.014 56.100 -0.016 0.000 0.823 345 R CB -2.237 27.865 30.300 -0.330 0.000 1.285 345 R HN 1.291 nan 8.270 nan 0.000 0.499 346 A N 0.468 123.357 122.820 0.115 0.000 2.279 346 A HA 0.735 5.002 4.320 -0.089 0.000 0.303 346 A C 0.879 178.553 177.584 0.151 0.000 1.108 346 A CA 0.184 52.288 52.037 0.112 0.000 0.830 346 A CB 0.824 19.881 19.000 0.096 0.000 1.106 346 A HN 0.282 nan 8.150 nan 0.000 0.493 347 G N -0.637 108.253 108.800 0.150 0.000 2.503 347 G HA2 0.512 4.418 3.960 -0.089 0.000 0.257 347 G HA3 0.512 4.418 3.960 -0.089 0.000 0.257 347 G C -0.473 174.555 174.900 0.212 0.000 1.214 347 G CA -0.214 44.994 45.100 0.181 0.000 0.839 347 G HN 0.956 nan 8.290 nan 0.000 0.559 348 M N 1.770 121.506 119.600 0.228 0.000 2.322 348 M HA 0.552 4.978 4.480 -0.089 0.000 0.286 348 M C -0.996 175.467 176.300 0.273 0.000 1.111 348 M CA -0.718 54.741 55.300 0.264 0.000 0.941 348 M CB 2.287 35.034 32.600 0.245 0.000 1.671 348 M HN 0.762 nan 8.290 nan 0.000 0.470 349 V N 1.560 121.667 119.914 0.323 0.000 3.078 349 V HA 0.663 4.730 4.120 -0.089 0.000 0.311 349 V C -2.043 174.304 176.094 0.422 0.000 1.138 349 V CA -0.774 61.719 62.300 0.322 0.000 1.007 349 V CB 1.946 33.921 31.823 0.253 0.000 1.045 349 V HN 0.891 nan 8.190 nan 0.000 0.432 350 Y N 3.677 124.117 120.300 0.233 0.000 2.328 350 Y HA 0.835 5.330 4.550 -0.091 0.000 0.337 350 Y C -0.271 175.764 175.900 0.225 0.000 1.008 350 Y CA -1.055 57.182 58.100 0.229 0.000 1.129 350 Y CB 1.690 40.249 38.460 0.165 0.000 1.185 350 Y HN 0.977 nan 8.280 nan 0.000 0.476 351 M N 5.741 125.282 119.600 -0.099 0.000 2.284 351 M HA 0.492 4.919 4.480 -0.089 0.000 0.281 351 M C -0.233 175.996 176.300 -0.118 0.000 1.083 351 M CA -0.179 55.073 55.300 -0.081 0.000 0.965 351 M CB 1.821 34.429 32.600 0.013 0.000 1.717 351 M HN 0.902 nan 8.290 nan 0.000 0.479 352 A N 2.896 125.610 122.820 -0.177 0.000 2.783 352 A HA -0.010 4.257 4.320 -0.089 0.000 0.292 352 A C 1.133 178.615 177.584 -0.169 0.000 1.495 352 A CA 1.687 53.658 52.037 -0.110 0.000 0.787 352 A CB -2.584 16.418 19.000 0.004 0.000 1.017 352 A HN 2.461 nan 8.150 nan 0.000 0.516 353 G N -3.197 105.351 108.800 -0.420 0.000 2.159 353 G HA2 -0.182 3.724 3.960 -0.089 0.000 0.256 353 G HA3 -0.182 3.724 3.960 -0.089 0.000 0.256 353 G C 0.015 174.819 174.900 -0.159 0.000 0.977 353 G CA 0.654 45.588 45.100 -0.277 0.000 0.652 353 G HN 1.577 nan 8.290 nan 0.000 0.531 354 L N -0.014 121.071 121.223 -0.230 0.000 2.354 354 L HA 0.731 5.018 4.340 -0.089 0.000 0.269 354 L C 0.206 177.095 176.870 0.032 0.000 1.005 354 L CA -1.464 53.292 54.840 -0.140 0.000 0.819 354 L CB 2.294 44.161 42.059 -0.320 0.000 1.311 354 L HN -0.109 nan 8.230 nan 0.000 0.423 355 V N 2.116 122.060 119.914 0.051 0.000 2.407 355 V HA 0.344 4.410 4.120 -0.089 0.000 0.278 355 V C -0.483 175.626 176.094 0.025 0.000 1.037 355 V CA -0.168 62.252 62.300 0.199 0.000 0.900 355 V CB 1.054 33.005 31.823 0.212 0.000 0.983 355 V HN 0.362 nan 8.190 nan 0.000 0.459 356 F N 3.109 123.193 119.950 0.223 0.000 2.415 356 F HA 0.694 5.167 4.527 -0.090 0.000 0.348 356 F C 0.541 176.508 175.800 0.278 0.000 1.119 356 F CA -0.460 57.676 58.000 0.225 0.000 1.069 356 F CB 1.616 40.697 39.000 0.134 0.000 1.124 356 F HN 0.519 nan 8.300 nan 0.000 0.472 357 A N 3.837 126.928 122.820 0.451 0.000 2.258 357 A HA 0.720 4.987 4.320 -0.089 0.000 0.316 357 A C -1.120 176.616 177.584 0.253 0.000 1.279 357 A CA -0.595 51.634 52.037 0.320 0.000 0.876 357 A CB 0.560 19.692 19.000 0.219 0.000 1.170 357 A HN 0.531 nan 8.150 nan 0.000 0.520 358 V N 3.433 123.479 119.914 0.219 0.000 2.334 358 V HA 0.672 4.739 4.120 -0.089 0.000 0.281 358 V C 1.046 177.186 176.094 0.077 0.000 1.016 358 V CA 0.634 63.038 62.300 0.173 0.000 0.832 358 V CB 0.132 32.086 31.823 0.220 0.000 0.999 358 V HN 1.911 nan 8.190 nan 0.000 0.439 359 G N 4.121 112.930 108.800 0.015 0.000 2.552 359 G HA2 0.295 4.202 3.960 -0.089 0.000 0.265 359 G HA3 0.295 4.202 3.960 -0.089 0.000 0.265 359 G C 0.615 175.523 174.900 0.013 0.000 1.234 359 G CA -0.011 45.077 45.100 -0.020 0.000 0.944 359 G HN 2.405 nan 8.290 nan 0.000 0.568 360 G N -2.195 106.620 108.800 0.024 0.000 2.451 360 G HA2 0.467 4.374 3.960 -0.089 0.000 0.208 360 G HA3 0.467 4.374 3.960 -0.089 0.000 0.208 360 G C -0.437 174.533 174.900 0.116 0.000 1.248 360 G CA 0.446 45.581 45.100 0.057 0.000 0.989 360 G HN 2.295 nan 8.290 nan 0.000 0.559 361 F N 1.645 121.547 119.950 -0.080 0.000 2.574 361 F HA 0.624 5.114 4.527 -0.062 0.000 0.313 361 F C 0.483 176.237 175.800 -0.077 0.000 1.130 361 F CA -0.601 57.349 58.000 -0.084 0.000 0.936 361 F CB 1.789 40.727 39.000 -0.104 0.000 1.219 361 F HN 0.623 nan 8.300 nan 0.000 0.445 362 N N 2.658 120.951 118.700 -0.679 0.000 2.251 362 N HA 0.316 5.003 4.740 -0.089 0.000 0.217 362 N C 1.051 176.182 175.510 -0.632 0.000 1.124 362 N CA 0.406 53.150 53.050 -0.512 0.000 0.843 362 N CB 0.764 39.049 38.487 -0.336 0.000 1.024 362 N HN 1.040 nan 8.380 nan 0.000 0.501 363 G N -1.299 106.810 108.800 -1.152 0.000 2.268 363 G HA2 -0.316 3.590 3.960 -0.089 0.000 0.240 363 G HA3 -0.316 3.590 3.960 -0.089 0.000 0.240 363 G C 1.004 175.560 174.900 -0.572 0.000 1.010 363 G CA 0.467 45.188 45.100 -0.633 0.000 0.618 363 G HN 0.420 nan 8.290 nan 0.000 0.516 364 S N -0.859 114.409 115.700 -0.720 0.000 2.830 364 S HA 0.542 4.959 4.470 -0.089 0.000 0.249 364 S C 0.499 174.987 174.600 -0.186 0.000 1.084 364 S CA 0.470 58.496 58.200 -0.290 0.000 0.852 364 S CB 0.547 63.644 63.200 -0.172 0.000 0.802 364 S HN 0.385 nan 8.310 nan 0.000 0.481 365 L N 1.708 122.714 121.223 -0.362 0.000 2.354 365 L HA 0.606 4.893 4.340 -0.089 0.000 0.264 365 L C -0.716 176.150 176.870 -0.006 0.000 1.008 365 L CA -1.007 53.787 54.840 -0.077 0.000 0.819 365 L CB 1.592 43.599 42.059 -0.087 0.000 1.339 365 L HN -0.081 nan 8.230 nan 0.000 0.420 366 R N 0.677 121.285 120.500 0.179 0.000 2.539 366 R HA 0.523 4.809 4.340 -0.089 0.000 0.275 366 R C -0.649 175.657 176.300 0.010 0.000 1.077 366 R CA -0.243 55.949 56.100 0.154 0.000 1.097 366 R CB 1.168 31.506 30.300 0.064 0.000 1.018 366 R HN 0.460 nan 8.270 nan 0.000 0.483 367 V N 0.173 120.081 119.914 -0.009 0.000 2.960 367 V HA 0.593 4.660 4.120 -0.089 0.000 0.315 367 V C 0.301 176.355 176.094 -0.066 0.000 1.087 367 V CA -0.933 61.338 62.300 -0.048 0.000 0.982 367 V CB 2.244 34.031 31.823 -0.061 0.000 1.039 367 V HN 0.923 nan 8.190 nan 0.000 0.437 368 R N 0.150 120.602 120.500 -0.081 0.000 2.437 368 R HA 0.273 4.559 4.340 -0.089 0.000 0.257 368 R C 0.626 176.858 176.300 -0.112 0.000 0.927 368 R CA 0.357 56.381 56.100 -0.125 0.000 1.078 368 R CB -0.383 29.840 30.300 -0.128 0.000 1.161 368 R HN 0.843 nan 8.270 nan 0.000 0.529 369 T N -0.852 113.667 114.554 -0.058 0.000 2.860 369 T HA 0.438 4.735 4.350 -0.089 0.000 0.299 369 T C 0.156 174.865 174.700 0.016 0.000 1.045 369 T CA -0.465 61.627 62.100 -0.013 0.000 1.071 369 T CB 1.760 70.622 68.868 -0.010 0.000 0.985 369 T HN -0.042 nan 8.240 nan 0.000 0.537 370 V N 2.285 122.249 119.914 0.084 0.000 2.612 370 V HA 0.429 4.496 4.120 -0.089 0.000 0.301 370 V C -1.159 175.045 176.094 0.183 0.000 1.059 370 V CA -0.969 61.429 62.300 0.162 0.000 0.886 370 V CB 1.960 33.940 31.823 0.261 0.000 1.007 370 V HN 0.979 nan 8.190 nan 0.000 0.426 371 D N 2.439 122.964 120.400 0.209 0.000 2.350 371 D HA 0.694 5.281 4.640 -0.089 0.000 0.245 371 D C -0.336 176.169 176.300 0.341 0.000 1.036 371 D CA -0.123 54.035 54.000 0.263 0.000 0.848 371 D CB 2.385 43.322 40.800 0.229 0.000 1.307 371 D HN 0.665 nan 8.370 nan 0.000 0.469 372 S N 0.720 116.535 115.700 0.191 0.000 2.513 372 S HA 0.527 4.944 4.470 -0.089 0.000 0.299 372 S C -1.126 173.339 174.600 -0.225 0.000 1.087 372 S CA -0.862 57.206 58.200 -0.220 0.000 1.012 372 S CB 1.600 64.365 63.200 -0.725 0.000 1.044 372 S HN 0.413 nan 8.310 nan 0.000 0.485 373 Y N 2.003 121.853 120.300 -0.750 0.000 2.328 373 Y HA 0.495 4.995 4.550 -0.083 0.000 0.337 373 Y C -0.813 174.749 175.900 -0.564 0.000 0.966 373 Y CA -0.843 56.608 58.100 -1.081 0.000 1.136 373 Y CB 1.365 38.740 38.460 -1.810 0.000 1.170 373 Y HN 0.821 nan 8.280 nan 0.000 0.470 374 D N 8.593 128.440 120.400 -0.922 0.000 2.396 374 D HA 0.287 4.873 4.640 -0.089 0.000 0.225 374 D C -2.132 173.567 176.300 -1.002 0.000 1.121 374 D CA -2.586 51.007 54.000 -0.679 0.000 0.853 374 D CB 1.875 42.426 40.800 -0.414 0.000 1.043 374 D HN 0.349 nan 8.370 nan 0.000 0.500 375 P HA -0.098 nan 4.420 nan 0.000 0.223 375 P C 1.525 178.691 177.300 -0.224 0.000 1.151 375 P CA 0.464 63.302 63.100 -0.436 0.000 0.787 375 P CB 0.124 31.839 31.700 0.024 0.000 0.788 376 V N -1.943 117.856 119.914 -0.192 0.000 2.379 376 V HA -0.062 4.005 4.120 -0.089 0.000 0.245 376 V C 2.000 178.016 176.094 -0.129 0.000 1.044 376 V CA 1.491 63.724 62.300 -0.113 0.000 1.036 376 V CB -1.290 30.486 31.823 -0.077 0.000 0.664 376 V HN -0.047 nan 8.190 nan 0.000 0.453 377 K N -0.243 120.041 120.400 -0.193 0.000 2.296 377 K HA -0.028 4.238 4.320 -0.089 0.000 0.200 377 K C 0.765 177.263 176.600 -0.171 0.000 1.048 377 K CA 0.876 57.064 56.287 -0.164 0.000 0.966 377 K CB -0.195 32.202 32.500 -0.172 0.000 0.754 377 K HN 0.642 nan 8.250 nan 0.000 0.466 378 D N 1.526 121.747 120.400 -0.298 0.000 2.746 378 D HA -0.191 4.396 4.640 -0.089 0.000 0.241 378 D C -0.929 175.308 176.300 -0.105 0.000 1.140 378 D CA 0.925 54.811 54.000 -0.189 0.000 0.707 378 D CB -0.821 40.007 40.800 0.047 0.000 1.034 378 D HN 0.325 nan 8.370 nan 0.000 0.423 379 Q N 0.177 119.768 119.800 -0.349 0.000 2.340 379 Q HA 0.501 4.788 4.340 -0.089 0.000 0.276 379 Q C -1.342 174.560 176.000 -0.164 0.000 1.048 379 Q CA -0.915 54.825 55.803 -0.104 0.000 0.832 379 Q CB 0.945 29.636 28.738 -0.078 0.000 1.373 379 Q HN 0.253 nan 8.270 nan 0.000 0.409 380 W N 2.123 123.486 121.300 0.106 0.000 2.433 380 W HA 0.546 5.182 4.660 -0.040 0.000 0.315 380 W C -0.121 176.418 176.519 0.033 0.000 1.087 380 W CA -0.145 57.260 57.345 0.100 0.000 1.205 380 W CB 2.052 31.584 29.460 0.121 0.000 1.288 380 W HN 0.571 nan 8.180 nan 0.000 0.504 381 T N -0.933 113.755 114.554 0.223 0.000 2.900 381 T HA 0.596 4.893 4.350 -0.089 0.000 0.303 381 T C -0.357 174.429 174.700 0.142 0.000 1.142 381 T CA -1.051 61.133 62.100 0.141 0.000 1.007 381 T CB 1.396 70.301 68.868 0.062 0.000 1.156 381 T HN 0.148 nan 8.240 nan 0.000 0.490 382 S N 0.845 116.619 115.700 0.123 0.000 2.580 382 S HA 0.617 5.034 4.470 -0.089 0.000 0.274 382 S C 0.722 175.402 174.600 0.133 0.000 1.329 382 S CA -0.607 57.668 58.200 0.126 0.000 1.036 382 S CB 0.818 64.082 63.200 0.106 0.000 0.919 382 S HN 1.021 nan 8.310 nan 0.000 0.515 383 V N -0.514 119.498 119.914 0.163 0.000 3.229 383 V HA 0.948 5.015 4.120 -0.089 0.000 0.310 383 V C 0.273 176.504 176.094 0.229 0.000 1.206 383 V CA -1.463 60.959 62.300 0.202 0.000 1.051 383 V CB 0.618 32.568 31.823 0.211 0.000 1.183 383 V HN 0.952 nan 8.190 nan 0.000 0.466 384 A N 1.640 124.647 122.820 0.312 0.000 2.565 384 A HA 0.239 4.506 4.320 -0.089 0.000 0.237 384 A C 0.442 178.273 177.584 0.412 0.000 1.053 384 A CA 0.012 52.269 52.037 0.365 0.000 0.755 384 A CB -0.967 18.313 19.000 0.466 0.000 0.980 384 A HN 0.894 nan 8.150 nan 0.000 0.506 385 N N 1.651 120.490 118.700 0.231 0.000 2.441 385 N HA 0.145 4.832 4.740 -0.089 0.000 0.251 385 N C 0.316 175.778 175.510 -0.079 0.000 1.242 385 N CA 0.390 53.482 53.050 0.070 0.000 0.898 385 N CB 0.217 38.719 38.487 0.025 0.000 1.100 385 N HN 0.676 nan 8.380 nan 0.000 0.443 386 M N 0.981 120.280 119.600 -0.501 0.000 2.207 386 M HA 0.034 4.461 4.480 -0.089 0.000 0.311 386 M C 1.808 177.925 176.300 -0.304 0.000 1.127 386 M CA -0.143 54.668 55.300 -0.815 0.000 1.181 386 M CB 0.531 32.569 32.600 -0.937 0.000 1.409 386 M HN 0.489 nan 8.290 nan 0.000 0.461 387 R N 1.143 121.518 120.500 -0.208 0.000 2.073 387 R HA -0.061 4.226 4.340 -0.089 0.000 0.234 387 R C -0.384 175.859 176.300 -0.094 0.000 1.134 387 R CA 1.660 57.717 56.100 -0.072 0.000 0.952 387 R CB 0.045 30.344 30.300 -0.000 0.000 0.850 387 R HN 0.588 nan 8.270 nan 0.000 0.433 388 D N 0.516 120.833 120.400 -0.138 0.000 2.256 388 D HA 0.235 4.821 4.640 -0.089 0.000 0.246 388 D C -0.552 175.662 176.300 -0.143 0.000 1.042 388 D CA -0.526 53.405 54.000 -0.115 0.000 0.841 388 D CB 1.382 42.127 40.800 -0.091 0.000 1.223 388 D HN 0.110 nan 8.370 nan 0.000 0.470 389 R N 1.460 121.895 120.500 -0.110 0.000 2.522 389 R HA 0.297 4.584 4.340 -0.089 0.000 0.284 389 R C 0.492 176.733 176.300 -0.098 0.000 1.032 389 R CA 0.269 56.309 56.100 -0.100 0.000 1.049 389 R CB 0.782 31.033 30.300 -0.081 0.000 0.956 389 R HN 0.244 nan 8.270 nan 0.000 0.422 390 R N 1.500 121.951 120.500 -0.082 0.000 2.523 390 R HA 0.202 4.489 4.340 -0.089 0.000 0.278 390 R C -1.674 174.615 176.300 -0.018 0.000 1.150 390 R CA -0.178 55.885 56.100 -0.061 0.000 0.987 390 R CB 1.875 32.115 30.300 -0.099 0.000 1.232 390 R HN 0.623 nan 8.270 nan 0.000 0.424 391 S N 1.071 116.782 115.700 0.019 0.000 2.570 391 S HA 0.410 4.826 4.470 -0.089 0.000 0.286 391 S C -0.256 174.374 174.600 0.050 0.000 1.099 391 S CA 0.589 58.810 58.200 0.035 0.000 0.913 391 S CB 1.618 64.843 63.200 0.041 0.000 1.085 391 S HN 0.981 nan 8.310 nan 0.000 0.480 392 T N 0.327 114.889 114.554 0.014 0.000 4.331 392 T HA -0.217 4.079 4.350 -0.089 0.000 0.323 392 T C 0.014 174.791 174.700 0.129 0.000 0.836 392 T CA 1.622 63.770 62.100 0.080 0.000 1.985 392 T CB -2.945 65.949 68.868 0.044 0.000 1.919 392 T HN 1.123 nan 8.240 nan 0.000 0.905 393 L N -1.428 119.858 121.223 0.104 0.000 2.479 393 L HA 0.947 5.233 4.340 -0.089 0.000 0.249 393 L C 0.917 177.863 176.870 0.126 0.000 1.178 393 L CA -0.620 54.276 54.840 0.093 0.000 0.811 393 L CB 0.549 42.645 42.059 0.061 0.000 1.187 393 L HN 0.293 nan 8.230 nan 0.000 0.480 394 G N -0.993 107.881 108.800 0.124 0.000 2.489 394 G HA2 0.767 4.673 3.960 -0.089 0.000 0.327 394 G HA3 0.767 4.673 3.960 -0.089 0.000 0.327 394 G C -1.518 173.484 174.900 0.170 0.000 1.189 394 G CA -0.365 44.827 45.100 0.154 0.000 0.962 394 G HN 1.026 nan 8.290 nan 0.000 0.486 395 A N -0.829 122.107 122.820 0.194 0.000 2.515 395 A HA 1.015 5.282 4.320 -0.089 0.000 0.298 395 A C -0.389 177.328 177.584 0.222 0.000 1.059 395 A CA -0.056 52.113 52.037 0.219 0.000 0.698 395 A CB 1.784 20.918 19.000 0.224 0.000 1.289 395 A HN 2.315 nan 8.150 nan 0.000 0.404 396 A N 0.323 123.284 122.820 0.236 0.000 2.612 396 A HA 0.685 4.952 4.320 -0.089 0.000 0.293 396 A C -1.449 176.274 177.584 0.230 0.000 1.075 396 A CA -0.414 51.752 52.037 0.216 0.000 0.680 396 A CB 0.941 20.058 19.000 0.195 0.000 1.279 396 A HN 1.524 nan 8.150 nan 0.000 0.411 397 V N 1.250 121.278 119.914 0.191 0.000 2.394 397 V HA 0.648 4.714 4.120 -0.089 0.000 0.282 397 V C -0.647 175.550 176.094 0.172 0.000 1.031 397 V CA -0.356 62.050 62.300 0.177 0.000 0.881 397 V CB 1.053 32.948 31.823 0.120 0.000 0.982 397 V HN 0.875 nan 8.190 nan 0.000 0.451 398 L N 5.193 126.553 121.223 0.228 0.000 2.438 398 L HA 0.643 4.930 4.340 -0.089 0.000 0.270 398 L C 0.145 177.132 176.870 0.195 0.000 0.972 398 L CA 0.063 54.998 54.840 0.158 0.000 0.831 398 L CB 1.674 43.744 42.059 0.018 0.000 1.273 398 L HN 0.628 nan 8.230 nan 0.000 0.405 399 N N 4.142 122.910 118.700 0.113 0.000 2.727 399 N HA -0.209 4.478 4.740 -0.089 0.000 0.249 399 N C 0.959 176.517 175.510 0.080 0.000 1.048 399 N CA 1.476 54.581 53.050 0.091 0.000 0.714 399 N CB -1.224 37.325 38.487 0.102 0.000 0.959 399 N HN 1.344 nan 8.380 nan 0.000 0.544 400 G N -1.888 106.950 108.800 0.063 0.000 2.184 400 G HA2 -0.317 3.590 3.960 -0.089 0.000 0.264 400 G HA3 -0.317 3.590 3.960 -0.089 0.000 0.264 400 G C -0.036 174.853 174.900 -0.018 0.000 0.975 400 G CA 0.633 45.744 45.100 0.018 0.000 0.642 400 G HN 0.443 nan 8.290 nan 0.000 0.536 401 L N 0.067 121.305 121.223 0.024 0.000 2.334 401 L HA 0.719 5.006 4.340 -0.089 0.000 0.276 401 L C 0.053 176.879 176.870 -0.074 0.000 1.014 401 L CA -1.377 53.402 54.840 -0.102 0.000 0.815 401 L CB 1.767 43.729 42.059 -0.162 0.000 1.268 401 L HN 0.090 nan 8.230 nan 0.000 0.428 402 L N 3.226 124.308 121.223 -0.235 0.000 2.261 402 L HA 0.377 4.663 4.340 -0.089 0.000 0.289 402 L C -1.102 175.676 176.870 -0.153 0.000 1.059 402 L CA 0.112 54.871 54.840 -0.135 0.000 0.816 402 L CB 0.012 41.907 42.059 -0.273 0.000 1.191 402 L HN 0.251 nan 8.230 nan 0.000 0.431 403 Y N 4.018 124.338 120.300 0.034 0.000 2.320 403 Y HA 0.659 5.155 4.550 -0.090 0.000 0.334 403 Y C 0.582 176.585 175.900 0.171 0.000 1.055 403 Y CA -0.487 57.664 58.100 0.085 0.000 1.143 403 Y CB 1.573 40.052 38.460 0.031 0.000 1.193 403 Y HN 0.767 nan 8.280 nan 0.000 0.477 404 A N 3.702 126.719 122.820 0.327 0.000 2.273 404 A HA 0.691 4.958 4.320 -0.089 0.000 0.315 404 A C -1.220 176.441 177.584 0.128 0.000 1.256 404 A CA -0.613 51.545 52.037 0.201 0.000 0.851 404 A CB 0.271 19.299 19.000 0.046 0.000 1.172 404 A HN 0.536 nan 8.150 nan 0.000 0.508 405 V N 3.165 123.149 119.914 0.116 0.000 2.409 405 V HA 0.718 4.785 4.120 -0.089 0.000 0.291 405 V C 1.014 177.107 176.094 -0.002 0.000 1.020 405 V CA 0.642 62.977 62.300 0.059 0.000 0.848 405 V CB 0.415 32.302 31.823 0.107 0.000 0.990 405 V HN 1.960 nan 8.190 nan 0.000 0.430 406 G N 3.931 112.696 108.800 -0.058 0.000 2.552 406 G HA2 0.324 4.230 3.960 -0.089 0.000 0.265 406 G HA3 0.324 4.230 3.960 -0.089 0.000 0.265 406 G C 0.564 175.465 174.900 0.002 0.000 1.234 406 G CA -0.024 45.045 45.100 -0.052 0.000 0.944 406 G HN 2.460 nan 8.290 nan 0.000 0.568 407 G N -2.476 106.349 108.800 0.041 0.000 2.428 407 G HA2 0.534 4.441 3.960 -0.089 0.000 0.202 407 G HA3 0.534 4.441 3.960 -0.089 0.000 0.202 407 G C -0.604 174.402 174.900 0.176 0.000 1.247 407 G CA 0.366 45.521 45.100 0.092 0.000 1.020 407 G HN 2.326 nan 8.290 nan 0.000 0.529 408 F N 1.312 121.240 119.950 -0.036 0.000 2.641 408 F HA 0.614 5.084 4.527 -0.095 0.000 0.308 408 F C -0.494 175.277 175.800 -0.049 0.000 1.105 408 F CA -0.261 57.715 58.000 -0.041 0.000 0.964 408 F CB 2.170 41.136 39.000 -0.058 0.000 1.294 408 F HN 0.634 nan 8.300 nan 0.000 0.442 409 D N 1.337 121.358 120.400 -0.632 0.000 2.563 409 D HA 0.354 4.941 4.640 -0.089 0.000 0.237 409 D C 1.206 177.140 176.300 -0.611 0.000 1.282 409 D CA 0.458 54.187 54.000 -0.452 0.000 0.816 409 D CB 0.520 41.169 40.800 -0.251 0.000 1.066 409 D HN 1.049 nan 8.370 nan 0.000 0.501 410 G N -0.327 107.701 108.800 -1.288 0.000 2.254 410 G HA2 -0.316 3.590 3.960 -0.089 0.000 0.225 410 G HA3 -0.316 3.590 3.960 -0.089 0.000 0.225 410 G C 1.195 175.734 174.900 -0.601 0.000 1.003 410 G CA 0.415 45.026 45.100 -0.814 0.000 0.622 410 G HN 0.365 nan 8.290 nan 0.000 0.507 411 S N -0.842 114.518 115.700 -0.567 0.000 2.891 411 S HA 0.428 4.845 4.470 -0.089 0.000 0.247 411 S C 0.778 175.321 174.600 -0.095 0.000 1.063 411 S CA 1.539 59.611 58.200 -0.214 0.000 0.857 411 S CB 0.781 63.895 63.200 -0.142 0.000 0.800 411 S HN 1.586 nan 8.310 nan 0.000 0.540 412 T N -0.374 114.089 114.554 -0.152 0.000 2.896 412 T HA 0.721 5.018 4.350 -0.089 0.000 0.297 412 T C 0.077 174.898 174.700 0.201 0.000 1.108 412 T CA -0.502 61.648 62.100 0.082 0.000 1.004 412 T CB 1.509 70.397 68.868 0.033 0.000 1.159 412 T HN 0.199 nan 8.240 nan 0.000 0.499 413 G N 0.407 109.405 108.800 0.330 0.000 2.599 413 G HA2 0.599 4.506 3.960 -0.089 0.000 0.264 413 G HA3 0.599 4.506 3.960 -0.089 0.000 0.264 413 G C -0.884 174.082 174.900 0.110 0.000 1.200 413 G CA -0.970 44.300 45.100 0.283 0.000 0.896 413 G HN 0.851 nan 8.290 nan 0.000 0.536 414 L N 0.317 121.581 121.223 0.067 0.000 2.381 414 L HA 0.274 4.561 4.340 -0.089 0.000 0.274 414 L C 1.066 177.910 176.870 -0.043 0.000 0.988 414 L CA -0.720 54.123 54.840 0.005 0.000 0.824 414 L CB 2.430 44.485 42.059 -0.007 0.000 1.263 414 L HN 0.708 nan 8.230 nan 0.000 0.410 415 S N -0.800 114.859 115.700 -0.068 0.000 2.524 415 S HA 0.020 4.437 4.470 -0.089 0.000 0.216 415 S C 0.820 175.322 174.600 -0.163 0.000 0.987 415 S CA -0.124 57.990 58.200 -0.144 0.000 0.909 415 S CB 0.002 63.129 63.200 -0.122 0.000 0.781 415 S HN 0.671 nan 8.310 nan 0.000 0.521 416 S N 1.129 116.776 115.700 -0.089 0.000 2.572 416 S HA 0.544 4.961 4.470 -0.089 0.000 0.279 416 S C -0.252 174.293 174.600 -0.092 0.000 1.341 416 S CA -0.580 57.579 58.200 -0.069 0.000 1.043 416 S CB 0.918 64.108 63.200 -0.017 0.000 0.887 416 S HN 0.273 nan 8.310 nan 0.000 0.516 417 V N 2.401 122.263 119.914 -0.087 0.000 2.760 417 V HA 0.541 4.607 4.120 -0.089 0.000 0.309 417 V C -0.460 175.600 176.094 -0.057 0.000 1.077 417 V CA -0.749 61.533 62.300 -0.031 0.000 0.910 417 V CB 1.898 33.767 31.823 0.075 0.000 1.008 417 V HN 1.037 nan 8.190 nan 0.000 0.424 418 E N 2.085 122.280 120.200 -0.008 0.000 2.336 418 E HA 0.856 5.153 4.350 -0.089 0.000 0.267 418 E C -0.828 175.767 176.600 -0.008 0.000 0.906 418 E CA -0.972 55.430 56.400 0.004 0.000 0.781 418 E CB 2.773 32.497 29.700 0.040 0.000 1.261 418 E HN 0.819 nan 8.360 nan 0.000 0.436 419 A N 1.795 124.407 122.820 -0.347 0.000 2.374 419 A HA 0.468 4.734 4.320 -0.089 0.000 0.305 419 A C -1.917 175.108 177.584 -0.932 0.000 1.053 419 A CA -0.557 50.950 52.037 -0.884 0.000 0.726 419 A CB 0.778 18.881 19.000 -1.495 0.000 1.229 419 A HN 0.620 nan 8.150 nan 0.000 0.431 420 Y N 3.096 122.726 120.300 -1.116 0.000 2.341 420 Y HA 0.536 5.036 4.550 -0.084 0.000 0.337 420 Y C -0.233 175.245 175.900 -0.703 0.000 1.014 420 Y CA -0.948 56.367 58.100 -1.308 0.000 1.111 420 Y CB 1.272 38.465 38.460 -2.112 0.000 1.194 420 Y HN 0.659 nan 8.280 nan 0.000 0.462 421 N N 6.929 125.032 118.700 -0.995 0.000 2.469 421 N HA 0.118 4.805 4.740 -0.089 0.000 0.253 421 N C 0.494 175.383 175.510 -1.035 0.000 0.970 421 N CA -0.089 52.557 53.050 -0.673 0.000 0.940 421 N CB 0.891 39.248 38.487 -0.217 0.000 1.128 421 N HN 1.062 nan 8.380 nan 0.000 0.503 422 I N 3.717 123.824 120.570 -0.772 0.000 2.493 422 I HA -0.165 3.952 4.170 -0.089 0.000 0.254 422 I C 1.647 177.620 176.117 -0.240 0.000 1.160 422 I CA 1.077 62.099 61.300 -0.463 0.000 1.445 422 I CB 0.306 38.246 38.000 -0.099 0.000 1.086 422 I HN 0.496 nan 8.210 nan 0.000 0.433 423 K N 0.141 120.413 120.400 -0.214 0.000 2.062 423 K HA -0.094 4.173 4.320 -0.089 0.000 0.205 423 K C 1.907 178.443 176.600 -0.107 0.000 1.051 423 K CA 1.725 57.942 56.287 -0.117 0.000 0.941 423 K CB -0.105 32.338 32.500 -0.094 0.000 0.719 423 K HN 0.413 nan 8.250 nan 0.000 0.440 424 S N 0.178 115.786 115.700 -0.154 0.000 2.540 424 S HA 0.015 4.432 4.470 -0.089 0.000 0.218 424 S C 0.441 174.982 174.600 -0.098 0.000 0.977 424 S CA -0.080 58.058 58.200 -0.103 0.000 0.918 424 S CB -0.063 63.084 63.200 -0.089 0.000 0.806 424 S HN 0.336 nan 8.310 nan 0.000 0.496 425 N N 1.829 120.414 118.700 -0.192 0.000 2.705 425 N HA -0.202 4.485 4.740 -0.089 0.000 0.255 425 N C -1.072 174.454 175.510 0.027 0.000 1.008 425 N CA 0.903 53.917 53.050 -0.060 0.000 0.742 425 N CB -1.556 37.001 38.487 0.116 0.000 0.906 425 N HN 0.805 nan 8.380 nan 0.000 0.541 426 E N -0.351 119.751 120.200 -0.162 0.000 2.292 426 E HA 0.313 4.609 4.350 -0.089 0.000 0.272 426 E C -0.806 175.788 176.600 -0.009 0.000 0.881 426 E CA -0.712 55.716 56.400 0.047 0.000 0.754 426 E CB 0.841 30.587 29.700 0.076 0.000 1.201 426 E HN 0.237 nan 8.360 nan 0.000 0.425 427 W N 3.446 124.860 121.300 0.189 0.000 2.376 427 W HA 0.437 5.044 4.660 -0.089 0.000 0.322 427 W C -0.206 176.397 176.519 0.140 0.000 1.160 427 W CA -0.397 56.998 57.345 0.084 0.000 1.218 427 W CB 0.635 30.139 29.460 0.072 0.000 1.205 427 W HN 0.361 nan 8.180 nan 0.000 0.559 428 F N -0.390 119.713 119.950 0.256 0.000 2.629 428 F HA 0.432 4.907 4.527 -0.087 0.000 0.316 428 F C -0.187 175.730 175.800 0.195 0.000 1.081 428 F CA -1.776 56.336 58.000 0.187 0.000 0.954 428 F CB 0.920 39.981 39.000 0.102 0.000 1.337 428 F HN 0.333 nan 8.300 nan 0.000 0.474 429 H N 1.572 120.853 119.070 0.352 0.000 2.848 429 H HA 0.521 5.024 4.556 -0.089 0.000 0.341 429 H C -1.269 174.226 175.328 0.279 0.000 1.060 429 H CA 0.298 56.482 56.048 0.227 0.000 1.444 429 H CB 1.331 31.207 29.762 0.189 0.000 1.446 429 H HN 0.606 nan 8.280 nan 0.000 0.583 430 V N 3.400 123.094 119.914 -0.366 0.000 2.960 430 V HA 0.405 4.471 4.120 -0.089 0.000 0.315 430 V C 0.111 176.036 176.094 -0.282 0.000 1.087 430 V CA -0.637 61.593 62.300 -0.116 0.000 0.982 430 V CB 1.592 33.398 31.823 -0.028 0.000 1.039 430 V HN 1.033 nan 8.190 nan 0.000 0.437 431 A N 4.813 127.703 122.820 0.115 0.000 2.540 431 A HA 0.401 4.667 4.320 -0.089 0.000 0.239 431 A C -2.120 175.625 177.584 0.268 0.000 1.061 431 A CA -0.448 51.736 52.037 0.245 0.000 0.758 431 A CB -0.456 18.785 19.000 0.402 0.000 0.991 431 A HN 0.586 nan 8.150 nan 0.000 0.502 432 P HA 0.172 nan 4.420 nan 0.000 0.274 432 P C -0.101 177.104 177.300 -0.157 0.000 1.231 432 P CA -0.173 62.915 63.100 -0.019 0.000 0.790 432 P CB 0.559 32.264 31.700 0.008 0.000 0.951 433 M N 2.178 121.385 119.600 -0.655 0.000 2.240 433 M HA 0.000 4.427 4.480 -0.089 0.000 0.317 433 M C 1.932 178.043 176.300 -0.315 0.000 1.087 433 M CA 0.256 55.087 55.300 -0.781 0.000 1.176 433 M CB -0.165 31.885 32.600 -0.916 0.000 1.439 433 M HN 0.337 nan 8.290 nan 0.000 0.452 434 N N 0.424 118.951 118.700 -0.288 0.000 2.120 434 N HA -0.054 4.633 4.740 -0.089 0.000 0.188 434 N C 0.025 175.498 175.510 -0.061 0.000 1.024 434 N CA 1.184 54.135 53.050 -0.165 0.000 0.852 434 N CB 0.090 38.348 38.487 -0.382 0.000 1.003 434 N HN 0.592 nan 8.380 nan 0.000 0.424 435 T N 1.266 115.763 114.554 -0.096 0.000 2.855 435 T HA 0.345 4.642 4.350 -0.089 0.000 0.281 435 T C 0.030 174.674 174.700 -0.093 0.000 1.007 435 T CA -0.636 61.447 62.100 -0.029 0.000 1.009 435 T CB 2.035 70.933 68.868 0.050 0.000 0.983 435 T HN -0.008 nan 8.240 nan 0.000 0.455 436 R N 2.525 122.992 120.500 -0.056 0.000 2.351 436 R HA 0.296 4.582 4.340 -0.089 0.000 0.318 436 R C 0.006 176.287 176.300 -0.033 0.000 1.055 436 R CA 0.059 56.131 56.100 -0.047 0.000 0.968 436 R CB 0.378 30.674 30.300 -0.007 0.000 0.974 436 R HN 0.351 nan 8.270 nan 0.000 0.439 437 R N 1.826 122.301 120.500 -0.041 0.000 2.388 437 R HA 0.251 4.538 4.340 -0.089 0.000 0.314 437 R C -0.651 175.667 176.300 0.031 0.000 0.959 437 R CA -0.401 55.691 56.100 -0.014 0.000 0.851 437 R CB 1.893 32.164 30.300 -0.047 0.000 1.168 437 R HN 0.555 nan 8.270 nan 0.000 0.472 438 S N 0.639 116.383 115.700 0.074 0.000 2.672 438 S HA 0.203 4.620 4.470 -0.089 0.000 0.276 438 S C 0.303 174.961 174.600 0.097 0.000 1.207 438 S CA -0.815 57.438 58.200 0.088 0.000 1.002 438 S CB 1.559 64.788 63.200 0.048 0.000 0.998 438 S HN 0.637 nan 8.310 nan 0.000 0.542 439 S N -0.334 115.439 115.700 0.122 0.000 3.559 439 S HA -0.127 4.290 4.470 -0.089 0.000 0.369 439 S C -0.232 174.441 174.600 0.122 0.000 0.987 439 S CA 0.447 58.756 58.200 0.182 0.000 1.187 439 S CB -1.522 61.798 63.200 0.200 0.000 0.914 439 S HN 0.744 nan 8.310 nan 0.000 0.480 440 V N 0.878 120.856 119.914 0.107 0.000 2.644 440 V HA 0.800 4.867 4.120 -0.089 0.000 0.295 440 V C 0.785 176.944 176.094 0.108 0.000 1.053 440 V CA 0.336 62.685 62.300 0.082 0.000 0.987 440 V CB 1.702 33.556 31.823 0.051 0.000 1.006 440 V HN 0.574 nan 8.190 nan 0.000 0.472 441 G N 4.300 113.166 108.800 0.111 0.000 2.416 441 G HA2 0.653 4.560 3.960 -0.089 0.000 0.329 441 G HA3 0.653 4.560 3.960 -0.089 0.000 0.329 441 G C -0.918 174.085 174.900 0.172 0.000 1.173 441 G CA -0.055 45.129 45.100 0.140 0.000 0.929 441 G HN 1.452 nan 8.290 nan 0.000 0.475 442 V N -0.453 119.577 119.914 0.193 0.000 2.962 442 V HA 1.056 5.123 4.120 -0.089 0.000 0.313 442 V C 0.027 176.262 176.094 0.234 0.000 1.099 442 V CA -0.277 62.160 62.300 0.228 0.000 0.971 442 V CB 1.677 33.635 31.823 0.225 0.000 1.028 442 V HN 1.504 nan 8.190 nan 0.000 0.430 443 G N 1.127 110.086 108.800 0.266 0.000 2.698 443 G HA2 0.625 4.531 3.960 -0.089 0.000 0.293 443 G HA3 0.625 4.531 3.960 -0.089 0.000 0.293 443 G C -1.885 173.191 174.900 0.293 0.000 1.437 443 G CA -0.602 44.649 45.100 0.250 0.000 0.852 443 G HN 1.138 nan 8.290 nan 0.000 0.499 444 V N 0.485 120.542 119.914 0.239 0.000 2.417 444 V HA 0.686 4.753 4.120 -0.089 0.000 0.291 444 V C -0.343 175.888 176.094 0.229 0.000 1.024 444 V CA -0.582 61.851 62.300 0.222 0.000 0.861 444 V CB 1.454 33.360 31.823 0.137 0.000 0.985 444 V HN 0.639 nan 8.190 nan 0.000 0.436 445 V N 2.639 122.733 119.914 0.299 0.000 2.709 445 V HA 0.712 4.779 4.120 -0.089 0.000 0.308 445 V C 0.798 177.008 176.094 0.192 0.000 1.062 445 V CA -0.133 62.296 62.300 0.215 0.000 0.901 445 V CB 1.495 33.418 31.823 0.168 0.000 1.003 445 V HN 1.130 nan 8.190 nan 0.000 0.425 446 G N 2.872 111.737 108.800 0.107 0.000 2.395 446 G HA2 0.095 4.002 3.960 -0.089 0.000 0.300 446 G HA3 0.095 4.002 3.960 -0.089 0.000 0.300 446 G C 1.231 176.158 174.900 0.046 0.000 0.998 446 G CA 0.964 46.106 45.100 0.070 0.000 1.046 446 G HN 2.508 nan 8.290 nan 0.000 0.513 447 G N -2.191 106.629 108.800 0.033 0.000 2.184 447 G HA2 -0.216 3.690 3.960 -0.089 0.000 0.264 447 G HA3 -0.216 3.690 3.960 -0.089 0.000 0.264 447 G C 0.316 175.172 174.900 -0.072 0.000 0.975 447 G CA 0.734 45.826 45.100 -0.013 0.000 0.642 447 G HN 1.401 nan 8.290 nan 0.000 0.536 448 L N -0.439 120.745 121.223 -0.066 0.000 2.354 448 L HA 0.806 5.092 4.340 -0.089 0.000 0.269 448 L C -0.200 176.520 176.870 -0.249 0.000 1.005 448 L CA -1.363 53.329 54.840 -0.246 0.000 0.819 448 L CB 1.927 43.773 42.059 -0.354 0.000 1.311 448 L HN 0.101 nan 8.230 nan 0.000 0.423 449 L N 1.958 122.948 121.223 -0.388 0.000 2.296 449 L HA 0.504 4.791 4.340 -0.089 0.000 0.286 449 L C -1.403 175.296 176.870 -0.285 0.000 1.023 449 L CA 0.097 54.797 54.840 -0.233 0.000 0.812 449 L CB 0.961 42.844 42.059 -0.294 0.000 1.223 449 L HN 0.263 nan 8.230 nan 0.000 0.421 450 Y N 3.825 124.200 120.300 0.126 0.000 2.352 450 Y HA 0.743 5.239 4.550 -0.090 0.000 0.339 450 Y C 0.224 176.286 175.900 0.270 0.000 0.992 450 Y CA -0.592 57.626 58.100 0.196 0.000 1.100 450 Y CB 2.046 40.575 38.460 0.114 0.000 1.192 450 Y HN 0.748 nan 8.280 nan 0.000 0.458 451 A N 3.243 126.333 122.820 0.450 0.000 2.273 451 A HA 0.734 5.001 4.320 -0.089 0.000 0.315 451 A C -1.385 176.324 177.584 0.210 0.000 1.256 451 A CA -0.642 51.552 52.037 0.262 0.000 0.851 451 A CB 0.427 19.456 19.000 0.048 0.000 1.172 451 A HN 0.525 nan 8.150 nan 0.000 0.508 452 V N 3.398 123.417 119.914 0.175 0.000 2.378 452 V HA 0.668 4.735 4.120 -0.089 0.000 0.288 452 V C 1.088 177.217 176.094 0.059 0.000 1.016 452 V CA 0.705 63.090 62.300 0.142 0.000 0.840 452 V CB 0.328 32.261 31.823 0.183 0.000 0.994 452 V HN 1.929 nan 8.190 nan 0.000 0.431 453 G N 4.227 113.035 108.800 0.013 0.000 2.566 453 G HA2 0.279 4.186 3.960 -0.089 0.000 0.280 453 G HA3 0.279 4.186 3.960 -0.089 0.000 0.280 453 G C 0.611 175.504 174.900 -0.012 0.000 1.225 453 G CA 0.037 45.118 45.100 -0.032 0.000 0.966 453 G HN 2.438 nan 8.290 nan 0.000 0.560 454 G N -2.690 106.098 108.800 -0.019 0.000 2.396 454 G HA2 0.455 4.362 3.960 -0.089 0.000 0.254 454 G HA3 0.455 4.362 3.960 -0.089 0.000 0.254 454 G C -0.805 174.114 174.900 0.032 0.000 1.248 454 G CA 0.317 45.427 45.100 0.018 0.000 1.033 454 G HN 2.248 nan 8.290 nan 0.000 0.502 455 Y N 1.108 121.358 120.300 -0.082 0.000 2.391 455 Y HA 0.590 5.089 4.550 -0.085 0.000 0.341 455 Y C -0.836 175.018 175.900 -0.078 0.000 0.965 455 Y CA -0.711 57.329 58.100 -0.100 0.000 1.067 455 Y CB 2.217 40.610 38.460 -0.113 0.000 1.199 455 Y HN 0.627 nan 8.280 nan 0.000 0.450 456 D N 5.159 125.303 120.400 -0.425 0.000 2.428 456 D HA 0.160 4.747 4.640 -0.089 0.000 0.221 456 D C 0.634 176.700 176.300 -0.391 0.000 1.123 456 D CA 0.091 53.914 54.000 -0.294 0.000 0.869 456 D CB 1.292 41.947 40.800 -0.242 0.000 1.032 456 D HN 0.486 nan 8.370 nan 0.000 0.506 457 V N 4.262 124.126 119.914 -0.084 0.000 2.287 457 V HA -0.280 3.787 4.120 -0.089 0.000 0.248 457 V C 2.500 178.593 176.094 -0.002 0.000 1.053 457 V CA 2.301 64.636 62.300 0.059 0.000 1.027 457 V CB -0.849 31.073 31.823 0.165 0.000 0.646 457 V HN 0.688 nan 8.190 nan 0.000 0.447 458 A N -0.359 122.450 122.820 -0.018 0.000 1.902 458 A HA -0.195 4.072 4.320 -0.089 0.000 0.217 458 A C 2.363 179.915 177.584 -0.054 0.000 1.181 458 A CA 2.293 54.321 52.037 -0.016 0.000 0.623 458 A CB -0.601 18.392 19.000 -0.012 0.000 0.818 458 A HN 0.537 nan 8.150 nan 0.000 0.443 459 S N -1.222 114.411 115.700 -0.111 0.000 2.562 459 S HA 0.119 4.536 4.470 -0.089 0.000 0.221 459 S C 0.478 174.975 174.600 -0.171 0.000 0.975 459 S CA 0.228 58.350 58.200 -0.130 0.000 0.918 459 S CB -0.121 62.989 63.200 -0.151 0.000 0.772 459 S HN 0.570 nan 8.310 nan 0.000 0.531 460 R N 1.825 122.189 120.500 -0.228 0.000 3.188 460 R HA -0.192 4.094 4.340 -0.089 0.000 0.247 460 R C -0.206 175.890 176.300 -0.341 0.000 0.918 460 R CA 0.642 56.610 56.100 -0.220 0.000 0.629 460 R CB -2.002 28.303 30.300 0.007 0.000 1.087 460 R HN 0.719 nan 8.270 nan 0.000 0.462 461 Q N -1.605 117.774 119.800 -0.702 0.000 2.482 461 Q HA 0.556 4.843 4.340 -0.089 0.000 0.286 461 Q C -0.916 174.745 176.000 -0.565 0.000 1.007 461 Q CA -1.179 54.342 55.803 -0.470 0.000 0.801 461 Q CB 1.552 30.149 28.738 -0.235 0.000 1.455 461 Q HN 0.145 nan 8.270 nan 0.000 0.398 462 C N 1.389 120.548 119.300 -0.235 0.000 2.534 462 C HA 0.566 4.972 4.460 -0.089 0.000 0.385 462 C C 0.110 175.005 174.990 -0.159 0.000 1.264 462 C CA -0.431 58.500 59.018 -0.145 0.000 2.342 462 C CB -0.378 27.285 27.740 -0.129 0.000 2.564 462 C HN 0.599 nan 8.230 nan 0.000 0.603 463 L N 2.535 123.679 121.223 -0.132 0.000 2.325 463 L HA 0.374 4.661 4.340 -0.089 0.000 0.278 463 L C 1.113 177.912 176.870 -0.119 0.000 1.023 463 L CA 0.066 54.837 54.840 -0.114 0.000 0.811 463 L CB 1.791 43.802 42.059 -0.080 0.000 1.249 463 L HN 0.904 nan 8.230 nan 0.000 0.431 464 S N -1.693 113.933 115.700 -0.123 0.000 2.503 464 S HA 0.025 4.442 4.470 -0.089 0.000 0.215 464 S C 0.806 175.322 174.600 -0.141 0.000 1.003 464 S CA -0.021 58.085 58.200 -0.158 0.000 0.910 464 S CB -0.245 62.863 63.200 -0.153 0.000 0.790 464 S HN 0.737 nan 8.310 nan 0.000 0.514 465 T N 0.900 115.415 114.554 -0.065 0.000 2.899 465 T HA 0.632 4.929 4.350 -0.089 0.000 0.295 465 T C -0.229 174.527 174.700 0.094 0.000 1.033 465 T CA -0.572 61.543 62.100 0.025 0.000 1.084 465 T CB 1.247 70.155 68.868 0.068 0.000 0.979 465 T HN 0.092 nan 8.240 nan 0.000 0.532 466 V N 1.877 121.910 119.914 0.198 0.000 2.876 466 V HA 0.598 4.665 4.120 -0.089 0.000 0.312 466 V C -0.433 175.835 176.094 0.291 0.000 1.085 466 V CA -0.958 61.479 62.300 0.228 0.000 0.945 466 V CB 2.075 34.058 31.823 0.267 0.000 1.017 466 V HN 1.061 nan 8.190 nan 0.000 0.428 467 E N 1.333 121.690 120.200 0.262 0.000 2.392 467 E HA 0.711 5.008 4.350 -0.089 0.000 0.269 467 E C -1.392 175.416 176.600 0.347 0.000 0.924 467 E CA -0.679 55.870 56.400 0.248 0.000 0.784 467 E CB 2.597 32.382 29.700 0.142 0.000 1.292 467 E HN 0.878 nan 8.360 nan 0.000 0.447 468 C N 0.675 120.102 119.300 0.211 0.000 2.535 468 C HA 0.631 5.038 4.460 -0.089 0.000 0.319 468 C C -1.408 173.376 174.990 -0.342 0.000 1.171 468 C CA -0.711 58.185 59.018 -0.205 0.000 1.394 468 C CB -0.213 27.321 27.740 -0.344 0.000 1.990 468 C HN 0.856 nan 8.230 nan 0.000 0.466 469 Y N 5.004 124.746 120.300 -0.930 0.000 2.331 469 Y HA 0.543 5.040 4.550 -0.087 0.000 0.338 469 Y C -0.172 175.277 175.900 -0.752 0.000 0.992 469 Y CA -0.311 57.033 58.100 -1.261 0.000 1.121 469 Y CB 0.824 37.973 38.460 -2.184 0.000 1.184 469 Y HN 0.912 nan 8.280 nan 0.000 0.469 470 N N 4.387 122.372 118.700 -1.192 0.000 2.425 470 N HA 0.311 4.997 4.740 -0.089 0.000 0.268 470 N C 0.104 174.904 175.510 -1.183 0.000 0.991 470 N CA 0.413 52.921 53.050 -0.903 0.000 0.931 470 N CB 1.947 40.120 38.487 -0.523 0.000 1.130 470 N HN 0.920 nan 8.380 nan 0.000 0.493 471 A N 2.954 125.323 122.820 -0.753 0.000 2.016 471 A HA -0.040 4.227 4.320 -0.089 0.000 0.217 471 A C 1.817 179.289 177.584 -0.187 0.000 1.162 471 A CA 1.322 53.138 52.037 -0.368 0.000 0.662 471 A CB -0.344 18.653 19.000 -0.006 0.000 0.812 471 A HN 0.709 nan 8.150 nan 0.000 0.450 472 T N 0.158 114.594 114.554 -0.196 0.000 2.777 472 T HA -0.115 4.182 4.350 -0.089 0.000 0.266 472 T C 2.078 176.709 174.700 -0.114 0.000 1.040 472 T CA 2.115 64.146 62.100 -0.115 0.000 1.141 472 T CB -0.397 68.409 68.868 -0.104 0.000 0.868 472 T HN 0.781 nan 8.240 nan 0.000 0.444 473 T N -0.991 113.454 114.554 -0.183 0.000 3.057 473 T HA 0.126 4.422 4.350 -0.089 0.000 0.254 473 T C 0.880 175.505 174.700 -0.124 0.000 1.094 473 T CA 0.448 62.465 62.100 -0.138 0.000 1.088 473 T CB -0.348 68.431 68.868 -0.147 0.000 0.934 473 T HN 0.283 nan 8.240 nan 0.000 0.497 474 N N 2.416 120.981 118.700 -0.225 0.000 2.727 474 N HA -0.181 4.506 4.740 -0.089 0.000 0.251 474 N C -0.572 174.955 175.510 0.029 0.000 1.040 474 N CA 1.134 54.153 53.050 -0.051 0.000 0.712 474 N CB -1.397 37.180 38.487 0.151 0.000 0.912 474 N HN 0.982 nan 8.380 nan 0.000 0.545 475 E N -0.911 119.166 120.200 -0.205 0.000 2.366 475 E HA 0.459 4.756 4.350 -0.089 0.000 0.278 475 E C -1.191 175.341 176.600 -0.114 0.000 0.923 475 E CA -0.984 55.408 56.400 -0.013 0.000 0.761 475 E CB 0.670 30.371 29.700 0.001 0.000 1.231 475 E HN 0.201 nan 8.360 nan 0.000 0.443 476 W N 1.969 123.310 121.300 0.069 0.000 2.390 476 W HA 0.434 5.041 4.660 -0.089 0.000 0.312 476 W C -0.141 176.318 176.519 -0.099 0.000 1.123 476 W CA -0.183 57.163 57.345 0.000 0.000 1.202 476 W CB 2.149 31.596 29.460 -0.022 0.000 1.251 476 W HN 0.543 nan 8.180 nan 0.000 0.511 477 T N -0.094 114.518 114.554 0.097 0.000 2.876 477 T HA 0.453 4.750 4.350 -0.089 0.000 0.289 477 T C -0.904 173.826 174.700 0.050 0.000 1.014 477 T CA -0.901 61.223 62.100 0.039 0.000 0.986 477 T CB 0.831 69.727 68.868 0.046 0.000 1.021 477 T HN 0.166 nan 8.240 nan 0.000 0.458 478 Y N 2.158 122.538 120.300 0.133 0.000 2.497 478 Y HA 0.412 4.908 4.550 -0.089 0.000 0.334 478 Y C 0.992 176.970 175.900 0.129 0.000 1.199 478 Y CA -0.530 57.645 58.100 0.125 0.000 1.425 478 Y CB 0.137 38.652 38.460 0.092 0.000 1.291 478 Y HN 0.761 nan 8.280 nan 0.000 0.562 479 I N -0.069 120.691 120.570 0.317 0.000 3.709 479 I HA 0.889 5.006 4.170 -0.089 0.000 0.274 479 I C -0.005 176.275 176.117 0.271 0.000 1.240 479 I CA -1.812 59.646 61.300 0.264 0.000 1.076 479 I CB 0.557 38.702 38.000 0.240 0.000 1.389 479 I HN 0.507 nan 8.210 nan 0.000 0.529 480 A N 1.000 124.002 122.820 0.304 0.000 2.565 480 A HA 0.108 4.374 4.320 -0.089 0.000 0.237 480 A C 0.189 178.019 177.584 0.409 0.000 1.053 480 A CA 0.105 52.359 52.037 0.363 0.000 0.755 480 A CB -0.555 18.732 19.000 0.478 0.000 0.980 480 A HN 0.740 nan 8.150 nan 0.000 0.506 481 E N 1.587 121.907 120.200 0.199 0.000 2.373 481 E HA 0.258 4.554 4.350 -0.089 0.000 0.263 481 E C 0.118 176.540 176.600 -0.295 0.000 1.073 481 E CA -0.195 56.200 56.400 -0.008 0.000 0.894 481 E CB 0.608 30.276 29.700 -0.054 0.000 1.008 481 E HN 0.707 nan 8.360 nan 0.000 0.420 482 M N 0.832 120.037 119.600 -0.659 0.000 2.167 482 M HA -0.056 4.371 4.480 -0.089 0.000 0.300 482 M C 1.607 177.654 176.300 -0.423 0.000 1.171 482 M CA 0.239 54.954 55.300 -0.975 0.000 1.171 482 M CB 0.524 32.562 32.600 -0.935 0.000 1.396 482 M HN 0.567 nan 8.290 nan 0.000 0.466 483 S N -1.359 114.152 115.700 -0.315 0.000 2.515 483 S HA -0.000 4.416 4.470 -0.089 0.000 0.231 483 S C 0.609 175.128 174.600 -0.136 0.000 0.987 483 S CA 0.717 58.831 58.200 -0.144 0.000 0.936 483 S CB -0.119 63.038 63.200 -0.071 0.000 0.766 483 S HN 0.817 nan 8.310 nan 0.000 0.528 484 T N 0.525 114.969 114.554 -0.184 0.000 2.830 484 T HA 0.396 4.693 4.350 -0.089 0.000 0.322 484 T C -1.698 172.901 174.700 -0.169 0.000 1.501 484 T CA -0.899 61.114 62.100 -0.144 0.000 1.036 484 T CB 1.296 70.098 68.868 -0.111 0.000 1.379 484 T HN 0.302 nan 8.240 nan 0.000 0.493 485 R N 2.186 122.604 120.500 -0.137 0.000 2.442 485 R HA 0.557 4.843 4.340 -0.089 0.000 0.291 485 R C -0.108 176.104 176.300 -0.147 0.000 1.069 485 R CA -0.129 55.886 56.100 -0.142 0.000 1.022 485 R CB 0.485 30.712 30.300 -0.123 0.000 0.976 485 R HN 0.341 nan 8.270 nan 0.000 0.443 486 R N 1.437 121.843 120.500 -0.157 0.000 2.507 486 R HA 0.168 4.455 4.340 -0.089 0.000 0.298 486 R C -0.939 175.268 176.300 -0.155 0.000 1.087 486 R CA -0.400 55.609 56.100 -0.152 0.000 0.917 486 R CB 2.068 32.293 30.300 -0.125 0.000 1.173 486 R HN 0.488 nan 8.270 nan 0.000 0.472 487 S N 0.807 116.351 115.700 -0.260 0.000 2.586 487 S HA 0.456 4.873 4.470 -0.089 0.000 0.274 487 S C 1.124 175.661 174.600 -0.106 0.000 1.281 487 S CA 0.728 58.802 58.200 -0.210 0.000 1.035 487 S CB 1.105 64.104 63.200 -0.335 0.000 0.962 487 S HN 0.894 nan 8.310 nan 0.000 0.512 488 G N 2.110 110.914 108.800 0.007 0.000 2.221 488 G HA2 -0.099 3.807 3.960 -0.089 0.000 0.265 488 G HA3 -0.099 3.807 3.960 -0.089 0.000 0.265 488 G C 0.239 175.129 174.900 -0.017 0.000 1.041 488 G CA 0.122 45.223 45.100 0.003 0.000 0.807 488 G HN 1.319 nan 8.290 nan 0.000 0.502 489 A N -0.114 122.705 122.820 -0.002 0.000 2.425 489 A HA 0.713 4.980 4.320 -0.089 0.000 0.249 489 A C 1.172 178.782 177.584 0.042 0.000 1.084 489 A CA 0.654 52.698 52.037 0.011 0.000 0.781 489 A CB 0.642 19.650 19.000 0.013 0.000 1.019 489 A HN 1.797 nan 8.150 nan 0.000 0.490 490 G N 0.297 109.129 108.800 0.053 0.000 2.403 490 G HA2 0.494 4.401 3.960 -0.089 0.000 0.259 490 G HA3 0.494 4.401 3.960 -0.089 0.000 0.259 490 G C -0.598 174.393 174.900 0.151 0.000 1.244 490 G CA -0.142 45.015 45.100 0.096 0.000 0.849 490 G HN 0.840 nan 8.290 nan 0.000 0.532 491 V N 1.401 121.420 119.914 0.176 0.000 2.638 491 V HA 0.893 4.960 4.120 -0.089 0.000 0.306 491 V C 0.530 176.760 176.094 0.226 0.000 1.052 491 V CA -0.049 62.380 62.300 0.216 0.000 0.885 491 V CB 1.637 33.585 31.823 0.208 0.000 0.999 491 V HN 1.189 nan 8.190 nan 0.000 0.424 492 G N 2.536 111.494 108.800 0.263 0.000 2.692 492 G HA2 0.700 4.607 3.960 -0.089 0.000 0.291 492 G HA3 0.700 4.607 3.960 -0.089 0.000 0.291 492 G C -1.969 173.107 174.900 0.293 0.000 1.423 492 G CA -0.556 44.695 45.100 0.251 0.000 0.843 492 G HN 0.547 nan 8.290 nan 0.000 0.486 493 V N 0.400 120.461 119.914 0.245 0.000 2.656 493 V HA 0.798 4.865 4.120 -0.089 0.000 0.307 493 V C -0.993 175.233 176.094 0.220 0.000 1.051 493 V CA -0.756 61.687 62.300 0.238 0.000 0.893 493 V CB 1.685 33.611 31.823 0.171 0.000 0.999 493 V HN 0.779 nan 8.190 nan 0.000 0.426 494 L N 4.692 126.071 121.223 0.261 0.000 2.562 494 L HA 0.603 4.889 4.340 -0.089 0.000 0.266 494 L C -0.192 176.788 176.870 0.185 0.000 0.949 494 L CA 0.051 55.011 54.840 0.201 0.000 0.879 494 L CB 1.752 43.907 42.059 0.160 0.000 1.278 494 L HN 0.677 nan 8.230 nan 0.000 0.404 495 N N 4.316 123.078 118.700 0.103 0.000 2.740 495 N HA -0.227 4.460 4.740 -0.089 0.000 0.248 495 N C -0.077 175.460 175.510 0.045 0.000 1.062 495 N CA 1.080 54.168 53.050 0.065 0.000 0.704 495 N CB -1.059 37.464 38.487 0.061 0.000 0.968 495 N HN 0.842 nan 8.380 nan 0.000 0.547 496 N N -1.888 116.840 118.700 0.047 0.000 2.741 496 N HA -0.214 4.472 4.740 -0.089 0.000 0.250 496 N C -0.585 174.900 175.510 -0.040 0.000 1.115 496 N CA 1.134 54.192 53.050 0.013 0.000 0.724 496 N CB -1.108 37.378 38.487 -0.003 0.000 1.090 496 N HN 0.552 nan 8.380 nan 0.000 0.558 497 L N 0.337 121.545 121.223 -0.024 0.000 2.342 497 L HA 0.609 4.895 4.340 -0.089 0.000 0.271 497 L C 0.183 176.986 176.870 -0.111 0.000 1.008 497 L CA -0.980 53.767 54.840 -0.155 0.000 0.818 497 L CB 1.884 43.800 42.059 -0.238 0.000 1.296 497 L HN -0.043 nan 8.230 nan 0.000 0.427 498 L N 2.203 123.287 121.223 -0.232 0.000 2.265 498 L HA 0.457 4.744 4.340 -0.089 0.000 0.289 498 L C -1.181 175.608 176.870 -0.134 0.000 1.033 498 L CA 0.122 54.897 54.840 -0.109 0.000 0.814 498 L CB 0.537 42.477 42.059 -0.199 0.000 1.203 498 L HN 0.265 nan 8.230 nan 0.000 0.423 499 Y N 3.898 124.270 120.300 0.120 0.000 2.323 499 Y HA 0.669 5.166 4.550 -0.089 0.000 0.331 499 Y C 0.422 176.467 175.900 0.243 0.000 1.092 499 Y CA -0.397 57.814 58.100 0.184 0.000 1.150 499 Y CB 1.804 40.353 38.460 0.148 0.000 1.200 499 Y HN 0.689 nan 8.280 nan 0.000 0.472 500 A N 3.298 126.364 122.820 0.410 0.000 2.293 500 A HA 0.640 4.907 4.320 -0.089 0.000 0.312 500 A C -1.033 176.667 177.584 0.194 0.000 1.309 500 A CA -0.698 51.502 52.037 0.271 0.000 0.839 500 A CB -0.012 19.103 19.000 0.191 0.000 1.155 500 A HN 0.676 nan 8.150 nan 0.000 0.501 501 V N 1.865 121.873 119.914 0.157 0.000 2.398 501 V HA 0.891 4.958 4.120 -0.089 0.000 0.286 501 V C 0.727 176.816 176.094 -0.008 0.000 1.026 501 V CA 0.469 62.817 62.300 0.079 0.000 0.868 501 V CB 0.274 32.158 31.823 0.101 0.000 0.982 501 V HN 2.548 nan 8.190 nan 0.000 0.443 502 G N 3.575 112.337 108.800 -0.063 0.000 2.556 502 G HA2 0.271 4.177 3.960 -0.089 0.000 0.283 502 G HA3 0.271 4.177 3.960 -0.089 0.000 0.283 502 G C 1.199 176.072 174.900 -0.046 0.000 1.177 502 G CA 0.625 45.678 45.100 -0.079 0.000 0.978 502 G HN 3.093 nan 8.290 nan 0.000 0.554 503 G N -1.364 107.420 108.800 -0.027 0.000 2.660 503 G HA2 0.492 4.399 3.960 -0.089 0.000 0.215 503 G HA3 0.492 4.399 3.960 -0.089 0.000 0.215 503 G C -0.232 174.714 174.900 0.076 0.000 1.345 503 G CA 1.244 46.351 45.100 0.012 0.000 0.877 503 G HN 3.120 nan 8.290 nan 0.000 0.549 504 H N -1.635 117.398 119.070 -0.061 0.000 3.037 504 H HA 0.738 5.241 4.556 -0.088 0.000 0.355 504 H C -1.595 173.717 175.328 -0.027 0.000 1.263 504 H CA -0.329 55.688 56.048 -0.051 0.000 1.129 504 H CB 2.341 32.068 29.762 -0.057 0.000 1.861 504 H HN 0.604 nan 8.280 nan 0.000 0.546 505 D N 1.683 122.061 120.400 -0.037 0.000 2.446 505 D HA 0.433 5.020 4.640 -0.089 0.000 0.251 505 D C 0.855 177.202 176.300 0.079 0.000 1.137 505 D CA 1.241 55.209 54.000 -0.053 0.000 0.890 505 D CB 0.568 41.336 40.800 -0.054 0.000 1.071 505 D HN 1.169 nan 8.370 nan 0.000 0.528 506 G N 4.867 113.779 108.800 0.187 0.000 2.553 506 G HA2 -0.226 3.681 3.960 -0.089 0.000 0.242 506 G HA3 -0.226 3.681 3.960 -0.089 0.000 0.242 506 G C -1.704 173.311 174.900 0.191 0.000 1.277 506 G CA -0.063 45.146 45.100 0.182 0.000 0.910 506 G HN 0.417 nan 8.290 nan 0.000 0.576 507 P HA 0.345 nan 4.420 nan 0.000 0.230 507 P C 1.300 178.580 177.300 -0.034 0.000 1.168 507 P CA 1.722 64.808 63.100 -0.024 0.000 0.793 507 P CB -0.289 31.395 31.700 -0.028 0.000 0.851 508 L N 1.508 122.731 121.223 0.001 0.000 2.360 508 L HA 0.395 4.682 4.340 -0.089 0.000 0.276 508 L C 0.509 177.386 176.870 0.011 0.000 1.121 508 L CA -0.401 54.435 54.840 -0.007 0.000 0.845 508 L CB -0.239 nan 42.059 nan 0.000 1.143 508 L HN -0.235 nan 8.230 nan 0.000 0.452 509 V N 3.719 123.622 119.914 -0.019 0.000 2.532 509 V HA 0.546 4.613 4.120 -0.089 0.000 0.295 509 V C 0.617 176.693 176.094 -0.030 0.000 1.041 509 V CA -0.834 61.456 62.300 -0.016 0.000 0.926 509 V CB 1.329 33.115 31.823 -0.060 0.000 0.992 509 V HN 1.018 nan 8.190 nan 0.000 0.457 510 R N 2.921 123.404 120.500 -0.029 0.000 2.459 510 R HA 0.363 4.649 4.340 -0.089 0.000 0.281 510 R C 0.642 176.884 176.300 -0.097 0.000 1.050 510 R CA -0.583 55.483 56.100 -0.057 0.000 1.055 510 R CB 0.997 31.266 30.300 -0.053 0.000 1.045 510 R HN 0.823 nan 8.270 nan 0.000 0.495 511 K N -0.585 119.746 120.400 -0.116 0.000 2.358 511 K HA 0.097 4.364 4.320 -0.089 0.000 0.200 511 K C 0.263 176.745 176.600 -0.197 0.000 1.030 511 K CA -0.219 55.958 56.287 -0.183 0.000 1.097 511 K CB 0.705 33.097 32.500 -0.179 0.000 0.862 511 K HN 0.473 nan 8.250 nan 0.000 0.534 512 S N 0.607 116.235 115.700 -0.121 0.000 2.593 512 S HA 0.402 4.818 4.470 -0.089 0.000 0.269 512 S C 0.134 174.693 174.600 -0.069 0.000 1.334 512 S CA -0.631 57.520 58.200 -0.082 0.000 1.015 512 S CB 1.365 64.537 63.200 -0.047 0.000 0.912 512 S HN 0.041 nan 8.310 nan 0.000 0.541 513 V N 2.180 122.093 119.914 -0.002 0.000 2.888 513 V HA 0.621 4.688 4.120 -0.089 0.000 0.309 513 V C -0.625 175.544 176.094 0.125 0.000 1.114 513 V CA -0.788 61.557 62.300 0.076 0.000 0.940 513 V CB 1.767 33.680 31.823 0.151 0.000 1.021 513 V HN 1.106 nan 8.190 nan 0.000 0.426 514 E N 2.644 122.951 120.200 0.179 0.000 2.367 514 E HA 0.817 5.113 4.350 -0.089 0.000 0.273 514 E C -1.857 174.947 176.600 0.340 0.000 0.903 514 E CA -0.892 55.654 56.400 0.244 0.000 0.764 514 E CB 2.996 32.823 29.700 0.212 0.000 1.252 514 E HN 0.400 nan 8.360 nan 0.000 0.446 515 V N 2.480 122.526 119.914 0.220 0.000 2.656 515 V HA 0.479 4.546 4.120 -0.089 0.000 0.307 515 V C -1.909 174.032 176.094 -0.255 0.000 1.051 515 V CA -0.626 61.571 62.300 -0.172 0.000 0.893 515 V CB 1.605 33.091 31.823 -0.561 0.000 0.999 515 V HN 0.748 nan 8.190 nan 0.000 0.426 516 Y N 4.854 124.671 120.300 -0.806 0.000 2.377 516 Y HA 0.656 5.153 4.550 -0.089 0.000 0.339 516 Y C -0.554 174.925 175.900 -0.702 0.000 1.011 516 Y CA -0.692 56.706 58.100 -1.171 0.000 1.093 516 Y CB 1.763 39.009 38.460 -2.023 0.000 1.201 516 Y HN 0.717 nan 8.280 nan 0.000 0.455 517 D N 7.849 127.510 120.400 -1.231 0.000 2.414 517 D HA 0.337 4.924 4.640 -0.089 0.000 0.232 517 D C -2.229 173.373 176.300 -1.163 0.000 1.070 517 D CA -2.557 50.911 54.000 -0.887 0.000 0.839 517 D CB 2.346 42.839 40.800 -0.511 0.000 1.079 517 D HN 0.328 nan 8.370 nan 0.000 0.521 518 P HA -0.091 nan 4.420 nan 0.000 0.220 518 P C 1.312 178.478 177.300 -0.224 0.000 1.148 518 P CA 1.180 64.049 63.100 -0.384 0.000 0.803 518 P CB 0.101 31.779 31.700 -0.036 0.000 0.782 519 T N -3.856 110.562 114.554 -0.227 0.000 2.915 519 T HA -0.100 4.197 4.350 -0.089 0.000 0.269 519 T C 1.553 176.165 174.700 -0.146 0.000 1.071 519 T CA 1.929 63.944 62.100 -0.142 0.000 1.132 519 T CB -1.469 67.329 68.868 -0.115 0.000 0.878 519 T HN 0.211 nan 8.240 nan 0.000 0.479 520 T N -1.987 112.432 114.554 -0.226 0.000 3.001 520 T HA 0.210 4.507 4.350 -0.089 0.000 0.251 520 T C 0.846 175.455 174.700 -0.152 0.000 1.040 520 T CA 0.207 62.207 62.100 -0.167 0.000 0.985 520 T CB -0.513 68.253 68.868 -0.170 0.000 1.011 520 T HN 0.388 nan 8.240 nan 0.000 0.509 521 N N 1.512 120.061 118.700 -0.252 0.000 2.727 521 N HA -0.153 4.534 4.740 -0.089 0.000 0.249 521 N C -0.478 175.052 175.510 0.033 0.000 1.048 521 N CA 0.703 53.721 53.050 -0.053 0.000 0.714 521 N CB -1.477 37.082 38.487 0.120 0.000 0.959 521 N HN 1.005 nan 8.380 nan 0.000 0.544 522 A N -0.239 122.451 122.820 -0.217 0.000 2.515 522 A HA 0.702 4.968 4.320 -0.089 0.000 0.298 522 A C -0.963 176.539 177.584 -0.137 0.000 1.059 522 A CA -0.675 51.342 52.037 -0.034 0.000 0.698 522 A CB 0.841 19.823 19.000 -0.030 0.000 1.289 522 A HN 0.271 nan 8.150 nan 0.000 0.404 523 W N 1.160 122.523 121.300 0.105 0.000 2.512 523 W HA 0.742 5.348 4.660 -0.090 0.000 0.335 523 W C 0.798 177.328 176.519 0.019 0.000 1.088 523 W CA -0.042 57.352 57.345 0.080 0.000 1.236 523 W CB 1.400 30.916 29.460 0.094 0.000 1.307 523 W HN 0.858 nan 8.180 nan 0.000 0.567 524 R N 1.127 121.773 120.500 0.243 0.000 2.740 524 R HA 0.498 4.785 4.340 -0.089 0.000 0.273 524 R C -1.061 175.327 176.300 0.148 0.000 0.998 524 R CA -1.141 55.049 56.100 0.151 0.000 0.900 524 R CB 1.595 31.938 30.300 0.071 0.000 1.223 524 R HN 0.567 nan 8.270 nan 0.000 0.466 525 Q N 1.541 121.411 119.800 0.116 0.000 2.373 525 Q HA 0.371 4.658 4.340 -0.089 0.000 0.255 525 Q C -0.292 175.779 176.000 0.117 0.000 0.980 525 Q CA -0.579 55.289 55.803 0.107 0.000 0.882 525 Q CB 1.306 30.091 28.738 0.080 0.000 1.249 525 Q HN 0.551 nan 8.270 nan 0.000 0.438 526 V N -0.479 119.516 119.914 0.134 0.000 3.182 526 V HA 0.878 4.945 4.120 -0.089 0.000 0.311 526 V C -0.396 175.814 176.094 0.193 0.000 1.221 526 V CA -0.791 61.611 62.300 0.169 0.000 1.060 526 V CB 0.702 32.614 31.823 0.147 0.000 1.164 526 V HN 0.962 nan 8.190 nan 0.000 0.466 527 A N 0.478 123.474 122.820 0.294 0.000 2.531 527 A HA 0.303 4.570 4.320 -0.089 0.000 0.236 527 A C 0.052 177.821 177.584 0.308 0.000 1.062 527 A CA 0.146 52.384 52.037 0.334 0.000 0.760 527 A CB -0.761 18.516 19.000 0.462 0.000 0.995 527 A HN 0.903 nan 8.150 nan 0.000 0.501 528 D N 1.841 122.312 120.400 0.119 0.000 2.423 528 D HA 0.230 4.817 4.640 -0.089 0.000 0.238 528 D C 0.799 176.893 176.300 -0.342 0.000 1.142 528 D CA 0.561 54.510 54.000 -0.085 0.000 0.884 528 D CB 0.370 41.128 40.800 -0.071 0.000 1.199 528 D HN 0.502 nan 8.370 nan 0.000 0.438 529 M N 1.832 120.969 119.600 -0.772 0.000 2.219 529 M HA -0.018 4.409 4.480 -0.089 0.000 0.307 529 M C 1.684 177.734 176.300 -0.417 0.000 1.116 529 M CA -0.118 54.543 55.300 -1.064 0.000 1.181 529 M CB 0.322 32.283 32.600 -1.065 0.000 1.410 529 M HN 0.271 nan 8.290 nan 0.000 0.454 530 N N 0.679 119.220 118.700 -0.264 0.000 2.142 530 N HA -0.040 4.646 4.740 -0.089 0.000 0.186 530 N C -0.172 175.263 175.510 -0.126 0.000 1.023 530 N CA 1.371 54.351 53.050 -0.117 0.000 0.852 530 N CB 0.011 38.474 38.487 -0.041 0.000 0.998 530 N HN 0.422 nan 8.380 nan 0.000 0.424 531 M N 0.031 119.535 119.600 -0.160 0.000 2.508 531 M HA 0.247 4.673 4.480 -0.089 0.000 0.327 531 M C -0.537 175.664 176.300 -0.166 0.000 1.160 531 M CA -0.484 54.739 55.300 -0.129 0.000 0.980 531 M CB 2.254 34.796 32.600 -0.097 0.000 1.693 531 M HN -0.102 nan 8.290 nan 0.000 0.452 532 C N 2.535 121.759 119.300 -0.127 0.000 2.653 532 C HA 0.465 4.871 4.460 -0.089 0.000 0.421 532 C C 0.333 175.253 174.990 -0.117 0.000 1.334 532 C CA -0.461 58.484 59.018 -0.122 0.000 1.885 532 C CB -1.002 26.684 27.740 -0.089 0.000 2.645 532 C HN 0.699 nan 8.230 nan 0.000 0.601 533 R N 2.214 122.641 120.500 -0.122 0.000 2.510 533 R HA 0.442 4.728 4.340 -0.089 0.000 0.287 533 R C -0.774 175.470 176.300 -0.094 0.000 1.084 533 R CA -0.567 55.468 56.100 -0.109 0.000 0.934 533 R CB 1.631 31.863 30.300 -0.114 0.000 1.201 533 R HN 0.846 nan 8.270 nan 0.000 0.431 534 R N 0.835 121.274 120.500 -0.102 0.000 2.668 534 R HA 0.440 4.727 4.340 -0.089 0.000 0.279 534 R C -0.479 175.698 176.300 -0.205 0.000 0.976 534 R CA -0.822 55.217 56.100 -0.102 0.000 0.978 534 R CB 0.855 31.108 30.300 -0.077 0.000 1.133 534 R HN 0.683 nan 8.270 nan 0.000 0.484 535 N N -0.676 117.862 118.700 -0.269 0.000 2.721 535 N HA -0.269 4.417 4.740 -0.089 0.000 0.249 535 N C -0.797 174.564 175.510 -0.247 0.000 1.072 535 N CA 0.632 53.401 53.050 -0.468 0.000 0.710 535 N CB -0.939 36.872 38.487 -1.127 0.000 0.993 535 N HN 0.812 nan 8.380 nan 0.000 0.547 536 A N 0.065 122.817 122.820 -0.114 0.000 2.322 536 A HA 0.707 4.974 4.320 -0.089 0.000 0.269 536 A C 1.072 178.674 177.584 0.030 0.000 1.094 536 A CA 0.184 52.204 52.037 -0.030 0.000 0.807 536 A CB 0.629 19.626 19.000 -0.005 0.000 1.047 536 A HN 0.339 nan 8.150 nan 0.000 0.487 537 G N -0.573 108.273 108.800 0.076 0.000 2.448 537 G HA2 0.527 4.434 3.960 -0.089 0.000 0.285 537 G HA3 0.527 4.434 3.960 -0.089 0.000 0.285 537 G C -0.717 174.280 174.900 0.161 0.000 1.176 537 G CA -0.260 44.914 45.100 0.123 0.000 0.852 537 G HN 0.841 nan 8.290 nan 0.000 0.530 538 V N 0.340 120.361 119.914 0.179 0.000 2.823 538 V HA 0.688 4.755 4.120 -0.089 0.000 0.312 538 V C 0.213 176.435 176.094 0.213 0.000 1.072 538 V CA -0.646 61.782 62.300 0.212 0.000 0.937 538 V CB 1.145 33.092 31.823 0.207 0.000 1.013 538 V HN 1.302 nan 8.190 nan 0.000 0.430 539 C N 1.500 120.942 119.300 0.237 0.000 3.321 539 C HA 0.990 5.397 4.460 -0.089 0.000 0.329 539 C C -0.347 174.776 174.990 0.221 0.000 1.394 539 C CA -0.722 58.420 59.018 0.207 0.000 1.291 539 C CB 1.188 29.035 27.740 0.178 0.000 1.606 539 C HN 1.397 nan 8.230 nan 0.000 0.463 540 A N 0.972 123.890 122.820 0.164 0.000 2.304 540 A HA 0.832 5.098 4.320 -0.089 0.000 0.314 540 A C -0.966 176.664 177.584 0.078 0.000 1.187 540 A CA -0.429 51.688 52.037 0.133 0.000 0.810 540 A CB 0.906 19.966 19.000 0.099 0.000 1.183 540 A HN 1.659 nan 8.150 nan 0.000 0.487 541 V N 2.657 122.610 119.914 0.065 0.000 2.569 541 V HA 0.360 4.426 4.120 -0.089 0.000 0.301 541 V C 0.286 176.305 176.094 -0.126 0.000 1.044 541 V CA -0.713 61.520 62.300 -0.112 0.000 0.874 541 V CB 1.375 32.938 31.823 -0.433 0.000 1.002 541 V HN 1.069 nan 8.190 nan 0.000 0.424 542 N N 3.500 122.118 118.700 -0.138 0.000 2.699 542 N HA -0.197 4.489 4.740 -0.089 0.000 0.256 542 N C 1.085 176.534 175.510 -0.102 0.000 0.993 542 N CA 1.936 54.908 53.050 -0.130 0.000 0.759 542 N CB -0.925 37.446 38.487 -0.192 0.000 0.906 542 N HN 1.789 nan 8.380 nan 0.000 0.541 543 G N -1.727 107.031 108.800 -0.068 0.000 2.179 543 G HA2 -0.271 3.635 3.960 -0.089 0.000 0.260 543 G HA3 -0.271 3.635 3.960 -0.089 0.000 0.260 543 G C -0.078 174.763 174.900 -0.098 0.000 0.977 543 G CA 0.537 45.596 45.100 -0.069 0.000 0.641 543 G HN 0.531 nan 8.290 nan 0.000 0.533 544 L N -0.442 120.726 121.223 -0.093 0.000 2.370 544 L HA 0.767 5.053 4.340 -0.089 0.000 0.266 544 L C -0.265 176.543 176.870 -0.104 0.000 1.002 544 L CA -1.274 53.467 54.840 -0.165 0.000 0.818 544 L CB 2.049 43.938 42.059 -0.283 0.000 1.325 544 L HN 0.055 nan 8.230 nan 0.000 0.418 545 L N 2.458 123.565 121.223 -0.193 0.000 2.265 545 L HA 0.434 4.720 4.340 -0.089 0.000 0.289 545 L C -1.141 175.711 176.870 -0.029 0.000 1.033 545 L CA 0.147 54.935 54.840 -0.087 0.000 0.814 545 L CB 0.345 42.249 42.059 -0.258 0.000 1.203 545 L HN 0.261 nan 8.230 nan 0.000 0.423 546 Y N 3.994 124.384 120.300 0.149 0.000 2.320 546 Y HA 0.528 5.024 4.550 -0.089 0.000 0.334 546 Y C -0.035 176.022 175.900 0.263 0.000 1.055 546 Y CA -0.543 57.707 58.100 0.251 0.000 1.143 546 Y CB 1.565 40.164 38.460 0.231 0.000 1.193 546 Y HN 0.237 nan 8.280 nan 0.000 0.477 547 V N 4.947 125.120 119.914 0.432 0.000 2.384 547 V HA 0.449 4.516 4.120 -0.089 0.000 0.287 547 V C -0.583 175.666 176.094 0.258 0.000 1.020 547 V CA -0.906 61.583 62.300 0.315 0.000 0.850 547 V CB 1.458 33.449 31.823 0.280 0.000 0.987 547 V HN 0.481 nan 8.190 nan 0.000 0.436 548 V N 4.744 124.779 119.914 0.202 0.000 2.409 548 V HA 0.838 4.905 4.120 -0.089 0.000 0.291 548 V C 0.962 177.105 176.094 0.081 0.000 1.020 548 V CA 0.583 62.986 62.300 0.171 0.000 0.848 548 V CB 0.731 32.673 31.823 0.198 0.000 0.990 548 V HN 1.244 nan 8.190 nan 0.000 0.430 549 G N 4.120 112.944 108.800 0.040 0.000 2.596 549 G HA2 0.263 4.170 3.960 -0.089 0.000 0.295 549 G HA3 0.263 4.170 3.960 -0.089 0.000 0.295 549 G C 0.668 175.552 174.900 -0.026 0.000 1.240 549 G CA 0.045 45.138 45.100 -0.012 0.000 0.985 549 G HN 2.548 nan 8.290 nan 0.000 0.555 550 G N -1.408 107.364 108.800 -0.048 0.000 2.655 550 G HA2 0.421 4.328 3.960 -0.089 0.000 0.680 550 G HA3 0.421 4.328 3.960 -0.089 0.000 0.680 550 G C -0.786 174.062 174.900 -0.086 0.000 1.302 550 G CA 0.855 45.904 45.100 -0.085 0.000 0.872 550 G HN 2.093 nan 8.290 nan 0.000 0.540 551 D N -0.280 120.053 120.400 -0.111 0.000 2.256 551 D HA 0.522 5.108 4.640 -0.089 0.000 0.246 551 D C 0.795 177.034 176.300 -0.102 0.000 1.042 551 D CA -0.071 53.869 54.000 -0.101 0.000 0.841 551 D CB 1.494 42.224 40.800 -0.117 0.000 1.223 551 D HN 0.448 nan 8.370 nan 0.000 0.470 552 D N 2.121 122.469 120.400 -0.086 0.000 2.363 552 D HA 0.198 4.785 4.640 -0.089 0.000 0.214 552 D C 1.325 177.578 176.300 -0.079 0.000 1.093 552 D CA 0.290 54.242 54.000 -0.081 0.000 0.837 552 D CB 0.098 40.856 40.800 -0.070 0.000 0.948 552 D HN 0.659 nan 8.370 nan 0.000 0.507 553 G N -0.778 107.968 108.800 -0.089 0.000 2.176 553 G HA2 -0.287 3.620 3.960 -0.089 0.000 0.232 553 G HA3 -0.287 3.620 3.960 -0.089 0.000 0.232 553 G C 1.031 175.889 174.900 -0.069 0.000 0.986 553 G CA 0.393 45.441 45.100 -0.086 0.000 0.643 553 G HN 0.391 nan 8.290 nan 0.000 0.522 554 S N -1.755 113.907 115.700 -0.062 0.000 3.313 554 S HA 0.392 4.808 4.470 -0.089 0.000 0.247 554 S C 0.611 175.182 174.600 -0.048 0.000 1.058 554 S CA 1.073 59.242 58.200 -0.051 0.000 0.794 554 S CB 0.692 63.866 63.200 -0.044 0.000 0.842 554 S HN 0.874 nan 8.310 nan 0.000 0.526 555 C N 2.859 122.129 119.300 -0.050 0.000 2.889 555 C HA 0.563 4.969 4.460 -0.089 0.000 0.307 555 C C -0.635 174.325 174.990 -0.049 0.000 1.251 555 C CA -1.579 57.413 59.018 -0.045 0.000 1.593 555 C CB 1.109 28.825 27.740 -0.041 0.000 2.104 555 C HN 0.465 nan 8.230 nan 0.000 0.476 556 N N 1.881 120.555 118.700 -0.043 0.000 2.420 556 N HA 0.271 4.957 4.740 -0.089 0.000 0.262 556 N C -0.730 174.750 175.510 -0.051 0.000 1.144 556 N CA 0.088 53.111 53.050 -0.044 0.000 0.952 556 N CB 0.624 39.093 38.487 -0.030 0.000 1.081 556 N HN 0.517 nan 8.380 nan 0.000 0.480 557 L N 1.248 122.438 121.223 -0.054 0.000 2.417 557 L HA 0.223 4.510 4.340 -0.089 0.000 0.268 557 L C 1.395 178.223 176.870 -0.070 0.000 1.158 557 L CA -0.318 54.489 54.840 -0.055 0.000 0.819 557 L CB 0.773 42.803 42.059 -0.048 0.000 1.112 557 L HN 0.536 nan 8.230 nan 0.000 0.458 558 A N 1.183 123.955 122.820 -0.081 0.000 2.348 558 A HA 0.133 4.399 4.320 -0.089 0.000 0.224 558 A C 0.924 178.440 177.584 -0.113 0.000 1.227 558 A CA 0.082 52.040 52.037 -0.131 0.000 0.885 558 A CB -0.031 18.884 19.000 -0.141 0.000 0.933 558 A HN 0.724 nan 8.150 nan 0.000 0.506 559 S N -0.709 114.966 115.700 -0.042 0.000 2.632 559 S HA 0.657 5.074 4.470 -0.089 0.000 0.271 559 S C -0.377 174.265 174.600 0.070 0.000 1.260 559 S CA -0.511 57.700 58.200 0.019 0.000 1.010 559 S CB 1.535 64.749 63.200 0.023 0.000 0.965 559 S HN 0.233 nan 8.310 nan 0.000 0.534 560 V N 2.183 122.185 119.914 0.146 0.000 2.735 560 V HA 0.644 4.710 4.120 -0.089 0.000 0.310 560 V C -0.453 175.784 176.094 0.239 0.000 1.061 560 V CA -0.702 61.733 62.300 0.225 0.000 0.913 560 V CB 1.666 33.676 31.823 0.312 0.000 1.005 560 V HN 1.120 nan 8.190 nan 0.000 0.428 561 E N 3.650 124.013 120.200 0.273 0.000 2.393 561 E HA 0.746 5.043 4.350 -0.089 0.000 0.273 561 E C -1.871 174.944 176.600 0.360 0.000 0.918 561 E CA -0.922 55.635 56.400 0.260 0.000 0.773 561 E CB 2.691 32.507 29.700 0.193 0.000 1.275 561 E HN 0.645 nan 8.360 nan 0.000 0.451 562 Y N -1.084 119.276 120.300 0.100 0.000 2.512 562 Y HA 0.570 5.066 4.550 -0.090 0.000 0.348 562 Y C -1.772 173.881 175.900 -0.412 0.000 0.990 562 Y CA -1.611 56.317 58.100 -0.287 0.000 1.033 562 Y CB 1.217 39.085 38.460 -0.987 0.000 1.259 562 Y HN 0.690 nan 8.280 nan 0.000 0.461 563 Y N 3.354 123.110 120.300 -0.907 0.000 2.328 563 Y HA 0.401 4.897 4.550 -0.089 0.000 0.337 563 Y C -0.484 175.043 175.900 -0.621 0.000 1.008 563 Y CA -0.664 56.645 58.100 -1.317 0.000 1.129 563 Y CB 1.006 38.282 38.460 -1.974 0.000 1.185 563 Y HN 0.848 nan 8.280 nan 0.000 0.476 564 N N 8.598 126.677 118.700 -1.035 0.000 2.527 564 N HA 0.249 4.935 4.740 -0.089 0.000 0.236 564 N C -2.241 172.648 175.510 -1.035 0.000 0.999 564 N CA -2.530 50.082 53.050 -0.731 0.000 0.935 564 N CB 1.472 39.725 38.487 -0.390 0.000 1.132 564 N HN 0.425 nan 8.380 nan 0.000 0.511 565 P HA -0.100 nan 4.420 nan 0.000 0.221 565 P C 1.112 178.274 177.300 -0.230 0.000 1.145 565 P CA 1.254 64.094 63.100 -0.434 0.000 0.795 565 P CB 0.018 31.714 31.700 -0.007 0.000 0.775 566 T N -4.174 110.250 114.554 -0.218 0.000 3.055 566 T HA -0.025 4.272 4.350 -0.089 0.000 0.265 566 T C 1.417 176.044 174.700 -0.122 0.000 1.111 566 T CA 1.553 63.578 62.100 -0.124 0.000 1.118 566 T CB -1.220 67.591 68.868 -0.094 0.000 0.909 566 T HN 0.221 nan 8.240 nan 0.000 0.501 567 T N -2.187 112.254 114.554 -0.187 0.000 3.010 567 T HA 0.205 4.502 4.350 -0.089 0.000 0.257 567 T C 0.523 175.143 174.700 -0.133 0.000 1.020 567 T CA 0.386 62.403 62.100 -0.139 0.000 0.938 567 T CB -0.296 68.493 68.868 -0.133 0.000 1.049 567 T HN 0.288 nan 8.240 nan 0.000 0.522 568 D N 1.355 121.626 120.400 -0.215 0.000 2.708 568 D HA -0.127 4.460 4.640 -0.089 0.000 0.236 568 D C -0.803 175.499 176.300 0.004 0.000 1.146 568 D CA 0.740 54.710 54.000 -0.050 0.000 0.662 568 D CB -0.876 39.996 40.800 0.119 0.000 1.059 568 D HN 0.377 nan 8.370 nan 0.000 0.428 569 K N 0.234 120.496 120.400 -0.231 0.000 2.371 569 K HA 0.452 4.719 4.320 -0.089 0.000 0.251 569 K C -0.450 176.016 176.600 -0.222 0.000 0.934 569 K CA -0.540 55.689 56.287 -0.097 0.000 0.798 569 K CB 0.854 33.295 32.500 -0.098 0.000 1.204 569 K HN 0.060 nan 8.250 nan 0.000 0.427 570 W N 1.073 122.363 121.300 -0.015 0.000 2.391 570 W HA 0.334 4.940 4.660 -0.090 0.000 0.311 570 W C 0.000 176.370 176.519 -0.249 0.000 1.087 570 W CA -0.224 57.062 57.345 -0.098 0.000 1.209 570 W CB 1.631 31.083 29.460 -0.013 0.000 1.273 570 W HN 0.244 nan 8.180 nan 0.000 0.482 571 T N 2.826 117.183 114.554 -0.329 0.000 2.812 571 T HA 0.379 4.675 4.350 -0.089 0.000 0.282 571 T C -0.503 173.996 174.700 -0.335 0.000 0.990 571 T CA -0.716 61.126 62.100 -0.430 0.000 0.960 571 T CB 1.159 69.599 68.868 -0.714 0.000 0.948 571 T HN 0.031 nan 8.240 nan 0.000 0.438 572 V N 3.824 123.691 119.914 -0.078 0.000 2.508 572 V HA 0.168 4.235 4.120 -0.089 0.000 0.281 572 V C 0.609 176.773 176.094 0.116 0.000 1.041 572 V CA -0.649 61.673 62.300 0.037 0.000 1.016 572 V CB 1.004 32.853 31.823 0.043 0.000 0.984 572 V HN 0.695 nan 8.190 nan 0.000 0.478 573 V N 5.474 125.511 119.914 0.206 0.000 2.572 573 V HA 0.048 4.114 4.120 -0.089 0.000 0.291 573 V C 1.546 177.751 176.094 0.184 0.000 1.039 573 V CA 0.813 63.263 62.300 0.250 0.000 1.055 573 V CB 1.294 33.252 31.823 0.225 0.000 0.969 573 V HN 1.171 nan 8.190 nan 0.000 0.482 574 S N 3.007 118.818 115.700 0.184 0.000 2.383 574 S HA -0.077 4.340 4.470 -0.089 0.000 0.227 574 S C 1.110 175.811 174.600 0.167 0.000 1.026 574 S CA 0.645 58.935 58.200 0.150 0.000 0.981 574 S CB -0.220 63.061 63.200 0.136 0.000 0.818 574 S HN 0.935 nan 8.310 nan 0.000 0.472 575 S N 2.267 118.106 115.700 0.232 0.000 2.465 575 S HA 0.507 4.924 4.470 -0.089 0.000 0.279 575 S C 0.376 175.193 174.600 0.362 0.000 1.201 575 S CA -0.709 57.671 58.200 0.299 0.000 1.053 575 S CB -0.099 63.341 63.200 0.399 0.000 0.953 575 S HN 0.688 nan 8.310 nan 0.000 0.488 576 C N 4.573 123.979 119.300 0.177 0.000 2.362 576 C HA 0.676 5.082 4.460 -0.089 0.000 0.363 576 C C 0.824 175.614 174.990 -0.333 0.000 1.220 576 C CA -1.218 57.800 59.018 0.001 0.000 2.379 576 C CB -0.493 27.227 27.740 -0.033 0.000 2.351 576 C HN 0.927 nan 8.230 nan 0.000 0.582 577 M N 2.339 121.536 119.600 -0.671 0.000 2.207 577 M HA 0.129 4.555 4.480 -0.089 0.000 0.311 577 M C 1.803 177.822 176.300 -0.469 0.000 1.127 577 M CA 0.502 55.201 55.300 -1.001 0.000 1.181 577 M CB 0.852 32.912 32.600 -0.900 0.000 1.409 577 M HN 1.037 nan 8.290 nan 0.000 0.461 578 S N -0.993 114.480 115.700 -0.379 0.000 2.423 578 S HA -0.057 4.360 4.470 -0.089 0.000 0.231 578 S C 0.767 175.277 174.600 -0.150 0.000 1.014 578 S CA 1.116 59.207 58.200 -0.183 0.000 0.965 578 S CB -0.183 62.947 63.200 -0.115 0.000 0.785 578 S HN 0.833 nan 8.310 nan 0.000 0.495 579 T N -0.034 114.410 114.554 -0.184 0.000 2.916 579 T HA 0.582 4.879 4.350 -0.089 0.000 0.305 579 T C -0.002 174.610 174.700 -0.147 0.000 1.119 579 T CA -0.161 61.860 62.100 -0.131 0.000 1.008 579 T CB 1.312 70.122 68.868 -0.096 0.000 1.129 579 T HN 0.406 nan 8.240 nan 0.000 0.480 580 G N 2.784 111.521 108.800 -0.106 0.000 2.491 580 G HA2 0.533 4.440 3.960 -0.089 0.000 0.238 580 G HA3 0.533 4.440 3.960 -0.089 0.000 0.238 580 G C -0.677 174.180 174.900 -0.073 0.000 1.277 580 G CA -0.297 44.748 45.100 -0.091 0.000 0.851 580 G HN 0.828 nan 8.290 nan 0.000 0.573 581 R N 0.530 120.992 120.500 -0.064 0.000 2.522 581 R HA 0.448 4.735 4.340 -0.089 0.000 0.283 581 R C -0.593 175.698 176.300 -0.015 0.000 1.074 581 R CA -0.622 55.459 56.100 -0.033 0.000 0.925 581 R CB 2.159 32.435 30.300 -0.041 0.000 1.205 581 R HN 0.738 nan 8.270 nan 0.000 0.436 582 S N 0.815 116.525 115.700 0.017 0.000 2.689 582 S HA 0.428 4.845 4.470 -0.089 0.000 0.306 582 S C -0.150 174.528 174.600 0.130 0.000 1.104 582 S CA -0.644 57.562 58.200 0.009 0.000 0.973 582 S CB 0.789 63.967 63.200 -0.038 0.000 1.121 582 S HN 0.721 nan 8.310 nan 0.000 0.523 583 Y N -1.168 119.141 120.300 0.015 0.000 3.491 583 Y HA -0.155 4.342 4.550 -0.089 0.000 0.215 583 Y C 0.652 176.576 175.900 0.040 0.000 1.219 583 Y CA 0.682 58.800 58.100 0.031 0.000 1.485 583 Y CB -2.064 36.410 38.460 0.023 0.000 1.450 583 Y HN 1.032 nan 8.280 nan 0.000 0.603 584 A N 0.187 123.097 122.820 0.151 0.000 2.295 584 A HA 0.788 5.055 4.320 -0.089 0.000 0.318 584 A C 0.934 178.596 177.584 0.131 0.000 1.134 584 A CA -0.041 52.065 52.037 0.114 0.000 0.827 584 A CB 0.601 19.642 19.000 0.069 0.000 1.136 584 A HN 0.707 nan 8.150 nan 0.000 0.493 585 G N -0.352 108.527 108.800 0.132 0.000 2.415 585 G HA2 0.514 4.421 3.960 -0.089 0.000 0.269 585 G HA3 0.514 4.421 3.960 -0.089 0.000 0.269 585 G C -0.783 174.211 174.900 0.158 0.000 1.209 585 G CA -0.141 45.055 45.100 0.159 0.000 0.835 585 G HN 0.857 nan 8.290 nan 0.000 0.534 586 V N 0.904 120.920 119.914 0.170 0.000 2.686 586 V HA 0.794 4.860 4.120 -0.089 0.000 0.306 586 V C 0.103 176.300 176.094 0.173 0.000 1.065 586 V CA -0.476 61.925 62.300 0.168 0.000 0.894 586 V CB 1.890 33.816 31.823 0.173 0.000 1.004 586 V HN 1.070 nan 8.190 nan 0.000 0.424 587 T N 3.145 117.789 114.554 0.151 0.000 2.711 587 T HA 0.701 4.998 4.350 -0.089 0.000 0.302 587 T C -1.985 172.748 174.700 0.055 0.000 1.373 587 T CA -0.257 61.922 62.100 0.133 0.000 1.000 587 T CB 1.987 70.969 68.868 0.190 0.000 1.483 587 T HN 0.381 nan 8.240 nan 0.000 0.499 588 V N 3.153 123.053 119.914 -0.024 0.000 2.540 588 V HA 0.690 4.756 4.120 -0.089 0.000 0.302 588 V C -0.011 175.848 176.094 -0.391 0.000 1.035 588 V CA -0.717 61.520 62.300 -0.105 0.000 0.873 588 V CB 1.090 32.885 31.823 -0.047 0.000 0.992 588 V HN 0.823 nan 8.190 nan 0.000 0.428 589 I N -0.264 120.095 120.570 -0.351 0.000 3.067 589 I HA 0.718 4.835 4.170 -0.089 0.000 0.312 589 I C -0.770 175.212 176.117 -0.224 0.000 1.073 589 I CA -0.915 60.062 61.300 -0.538 0.000 1.016 589 I CB 2.223 40.052 38.000 -0.286 0.000 1.227 589 I HN 0.351 nan 8.210 nan 0.000 0.456 590 D N 2.973 123.296 120.400 -0.128 0.000 2.304 590 D HA 0.205 4.792 4.640 -0.089 0.000 0.250 590 D C -0.548 175.754 176.300 0.003 0.000 1.107 590 D CA -0.087 53.900 54.000 -0.022 0.000 0.885 590 D CB 2.042 42.863 40.800 0.035 0.000 1.192 590 D HN 0.467 nan 8.370 nan 0.000 0.436 591 K N 0.000 120.403 120.400 0.006 0.000 2.780 591 K HA 0.000 4.267 4.320 -0.089 0.000 0.191 591 K CA 0.000 56.294 56.287 0.012 0.000 0.838 591 K CB 0.000 32.504 32.500 0.007 0.000 1.064 591 K HN 0.000 nan 8.250 nan 0.000 0.543