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 2g9h_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQPLQ HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 D N 0.543 120.946 120.400 0.004 0.000 2.456 2 D HA 0.435 5.075 4.640 0.001 0.000 0.219 2 D C 1.236 177.536 176.300 -0.000 0.000 1.126 2 D CA 0.106 54.110 54.000 0.006 0.000 0.890 2 D CB 0.730 41.535 40.800 0.009 0.000 1.025 2 D HN 0.484 nan 8.370 nan 0.000 0.511 3 T N 0.600 115.154 114.554 -0.001 0.000 3.248 3 T HA 0.291 4.641 4.350 0.001 0.000 0.271 3 T C 0.744 175.437 174.700 -0.012 0.000 1.005 3 T CA -0.674 61.421 62.100 -0.009 0.000 0.902 3 T CB -0.128 68.736 68.868 -0.008 0.000 1.102 3 T HN 0.131 nan 8.240 nan 0.000 0.548 4 R N 2.879 123.377 120.500 -0.004 0.000 2.537 4 R HA 0.308 4.649 4.340 0.001 0.000 0.280 4 R C -2.099 174.176 176.300 -0.042 0.000 1.058 4 R CA -1.441 54.661 56.100 0.004 0.000 1.057 4 R CB 0.073 30.393 30.300 0.033 0.000 0.973 4 R HN 0.334 nan 8.270 nan 0.000 0.438 5 P HA 0.007 nan 4.420 nan 0.000 0.266 5 P C -0.642 176.407 177.300 -0.419 0.000 1.193 5 P CA 0.105 63.058 63.100 -0.245 0.000 0.770 5 P CB 0.670 32.233 31.700 -0.228 0.000 0.836 6 R N 1.289 121.438 120.500 -0.586 0.000 2.711 6 R HA 0.687 5.027 4.340 0.001 0.000 0.284 6 R C -0.834 174.977 176.300 -0.816 0.000 0.968 6 R CA -0.420 55.395 56.100 -0.475 0.000 0.924 6 R CB 0.823 31.000 30.300 -0.205 0.000 1.162 6 R HN 0.358 nan 8.270 nan 0.000 0.465 7 F N 2.635 122.610 119.950 0.042 0.000 2.539 7 F HA 0.514 5.042 4.527 0.001 0.000 0.318 7 F C -0.881 174.975 175.800 0.094 0.000 1.135 7 F CA -0.973 57.065 58.000 0.063 0.000 0.915 7 F CB 1.649 40.751 39.000 0.170 0.000 1.176 7 F HN 0.155 nan 8.300 nan 0.000 0.440 8 L N 4.085 125.414 121.223 0.177 0.000 2.386 8 L HA 0.556 4.897 4.340 0.001 0.000 0.271 8 L C -1.853 175.239 176.870 0.370 0.000 0.993 8 L CA -0.713 54.246 54.840 0.198 0.000 0.819 8 L CB 2.084 44.179 42.059 0.059 0.000 1.294 8 L HN 0.793 nan 8.230 nan 0.000 0.414 9 W N 6.659 128.059 121.300 0.166 0.000 2.538 9 W HA 0.516 5.176 4.660 0.000 0.000 0.322 9 W C -1.463 175.130 176.519 0.123 0.000 1.028 9 W CA -0.574 56.889 57.345 0.196 0.000 1.228 9 W CB 1.851 31.436 29.460 0.210 0.000 1.356 9 W HN 0.593 nan 8.180 nan 0.000 0.452 10 Q N 4.521 124.165 119.800 -0.259 0.000 2.342 10 Q HA 0.503 4.843 4.340 0.001 0.000 0.267 10 Q C -0.821 174.859 176.000 -0.533 0.000 1.038 10 Q CA -0.889 54.740 55.803 -0.290 0.000 0.832 10 Q CB 2.853 31.498 28.738 -0.154 0.000 1.323 10 Q HN 0.268 nan 8.270 nan 0.000 0.448 11 L N 2.039 123.043 121.223 -0.364 0.000 2.365 11 L HA 0.596 4.937 4.340 0.001 0.000 0.273 11 L C -0.637 176.055 176.870 -0.297 0.000 1.000 11 L CA -0.514 54.083 54.840 -0.405 0.000 0.819 11 L CB 1.576 43.467 42.059 -0.280 0.000 1.284 11 L HN 0.604 nan 8.230 nan 0.000 0.418 12 K N 3.335 123.481 120.400 -0.422 0.000 2.507 12 K HA 0.566 4.886 4.320 0.001 0.000 0.251 12 K C -1.580 174.766 176.600 -0.423 0.000 0.943 12 K CA -0.416 55.721 56.287 -0.249 0.000 0.794 12 K CB 2.296 34.723 32.500 -0.122 0.000 1.188 12 K HN 0.219 nan 8.250 nan 0.000 0.428 13 F N 2.077 122.072 119.950 0.074 0.000 2.375 13 F HA 0.290 4.818 4.527 0.001 0.000 0.361 13 F C 0.194 176.084 175.800 0.151 0.000 1.117 13 F CA -0.719 57.357 58.000 0.126 0.000 1.037 13 F CB 1.464 40.548 39.000 0.141 0.000 1.192 13 F HN 0.287 nan 8.300 nan 0.000 0.452 14 E N 2.648 122.986 120.200 0.230 0.000 2.158 14 E HA 0.485 4.835 4.350 0.001 0.000 0.271 14 E C -1.314 175.290 176.600 0.006 0.000 0.911 14 E CA -0.776 55.663 56.400 0.065 0.000 0.767 14 E CB 1.766 31.494 29.700 0.047 0.000 1.120 14 E HN 0.463 nan 8.360 nan 0.000 0.405 15 c N 3.534 122.028 118.600 -0.177 0.000 2.271 15 c HA 0.300 4.871 4.570 0.001 0.000 0.323 15 c C -0.184 173.454 174.090 -0.754 0.000 1.245 15 c CA -0.762 55.325 56.329 -0.404 0.000 1.548 15 c CB -0.571 41.712 42.510 -0.378 0.000 2.214 15 c HN 0.674 nan 8.230 nan 0.000 0.477 16 H N 2.652 121.373 119.070 -0.582 0.000 2.519 16 H HA 0.379 4.936 4.556 0.001 0.000 0.316 16 H C -0.839 173.919 175.328 -0.949 0.000 1.065 16 H CA 0.071 55.762 56.048 -0.595 0.000 1.264 16 H CB 0.942 30.495 29.762 -0.349 0.000 1.413 16 H HN 0.522 nan 8.280 nan 0.000 0.465 17 F N 3.179 122.828 119.950 -0.501 0.000 2.458 17 F HA 0.351 4.878 4.527 0.000 0.000 0.336 17 F C -0.322 175.100 175.800 -0.630 0.000 1.114 17 F CA -0.779 56.956 58.000 -0.442 0.000 0.987 17 F CB 1.036 39.880 39.000 -0.260 0.000 1.130 17 F HN 0.323 nan 8.300 nan 0.000 0.458 18 F N 1.793 121.826 119.950 0.139 0.000 2.507 18 F HA 0.336 4.864 4.527 0.001 0.000 0.328 18 F C 0.169 176.000 175.800 0.052 0.000 1.136 18 F CA -1.382 56.668 58.000 0.083 0.000 0.930 18 F CB 1.477 40.502 39.000 0.043 0.000 1.166 18 F HN 0.560 nan 8.300 nan 0.000 0.436 19 N N 2.668 121.479 118.700 0.184 0.000 2.681 19 N HA -0.130 4.610 4.740 0.001 0.000 0.259 19 N C 0.386 175.924 175.510 0.046 0.000 1.066 19 N CA 1.194 54.305 53.050 0.102 0.000 0.717 19 N CB -0.789 37.753 38.487 0.091 0.000 0.885 19 N HN 1.334 nan 8.380 nan 0.000 0.547 20 G N 0.413 109.224 108.800 0.018 0.000 2.556 20 G HA2 -0.374 3.586 3.960 0.001 0.000 0.283 20 G HA3 -0.374 3.586 3.960 0.001 0.000 0.283 20 G C 0.831 175.551 174.900 -0.300 0.000 1.177 20 G CA 1.453 46.479 45.100 -0.123 0.000 0.978 20 G HN 1.480 nan 8.290 nan 0.000 0.554 21 T N -1.234 113.103 114.554 -0.361 0.000 3.188 21 T HA 0.404 4.754 4.350 0.001 0.000 0.250 21 T C 1.516 176.198 174.700 -0.030 0.000 1.077 21 T CA 1.272 63.240 62.100 -0.220 0.000 0.967 21 T CB 0.795 69.504 68.868 -0.266 0.000 1.006 21 T HN 0.669 nan 8.240 nan 0.000 0.552 22 E N 1.805 122.003 120.200 -0.003 0.000 2.038 22 E HA -0.165 4.186 4.350 0.001 0.000 0.195 22 E C 1.093 177.734 176.600 0.068 0.000 1.000 22 E CA 0.854 57.275 56.400 0.035 0.000 0.803 22 E CB 0.184 29.909 29.700 0.043 0.000 0.750 22 E HN 0.577 nan 8.360 nan 0.000 0.448 23 R N -0.049 120.527 120.500 0.127 0.000 2.480 23 R HA 0.403 4.744 4.340 0.001 0.000 0.306 23 R C -1.746 174.694 176.300 0.235 0.000 0.958 23 R CA -0.482 55.722 56.100 0.173 0.000 0.861 23 R CB 1.807 32.213 30.300 0.176 0.000 1.171 23 R HN -0.113 nan 8.270 nan 0.000 0.445 24 V N 4.482 124.476 119.914 0.135 0.000 2.709 24 V HA 0.585 4.705 4.120 0.001 0.000 0.308 24 V C -0.694 175.428 176.094 0.046 0.000 1.062 24 V CA -0.875 61.422 62.300 -0.005 0.000 0.901 24 V CB 1.919 33.688 31.823 -0.089 0.000 1.003 24 V HN 0.795 nan 8.190 nan 0.000 0.425 25 R N 3.436 123.950 120.500 0.023 0.000 2.513 25 R HA 0.708 5.048 4.340 0.001 0.000 0.301 25 R C -1.864 174.475 176.300 0.065 0.000 0.968 25 R CA -0.688 55.461 56.100 0.081 0.000 0.872 25 R CB 1.708 32.108 30.300 0.167 0.000 1.177 25 R HN 0.608 nan 8.270 nan 0.000 0.444 26 L N 5.136 126.418 121.223 0.098 0.000 2.282 26 L HA 0.516 4.857 4.340 0.001 0.000 0.288 26 L C -1.747 175.235 176.870 0.186 0.000 1.033 26 L CA -0.606 54.337 54.840 0.171 0.000 0.807 26 L CB 1.504 43.706 42.059 0.239 0.000 1.209 26 L HN 0.632 nan 8.230 nan 0.000 0.423 27 L N 5.084 126.435 121.223 0.212 0.000 2.377 27 L HA 0.486 4.826 4.340 0.001 0.000 0.270 27 L C -0.630 176.332 176.870 0.153 0.000 0.991 27 L CA -0.087 54.846 54.840 0.154 0.000 0.851 27 L CB 1.428 43.576 42.059 0.148 0.000 1.218 27 L HN 0.786 nan 8.230 nan 0.000 0.420 28 E N 5.444 125.737 120.200 0.155 0.000 2.134 28 E HA 0.547 4.897 4.350 0.001 0.000 0.278 28 E C -1.055 175.528 176.600 -0.029 0.000 0.959 28 E CA -0.612 55.804 56.400 0.026 0.000 0.783 28 E CB 0.764 30.562 29.700 0.164 0.000 1.095 28 E HN 0.563 nan 8.360 nan 0.000 0.399 29 R N 3.202 123.589 120.500 -0.189 0.000 2.621 29 R HA 0.505 4.845 4.340 0.001 0.000 0.292 29 R C -1.143 175.027 176.300 -0.216 0.000 0.969 29 R CA -0.784 55.248 56.100 -0.113 0.000 0.887 29 R CB 1.689 31.938 30.300 -0.085 0.000 1.180 29 R HN 0.435 nan 8.270 nan 0.000 0.450 30 C N 3.516 122.743 119.300 -0.123 0.000 2.322 30 C HA 0.616 5.077 4.460 0.001 0.000 0.324 30 C C -0.146 174.678 174.990 -0.277 0.000 1.284 30 C CA -0.670 58.156 59.018 -0.321 0.000 1.606 30 C CB -0.102 27.623 27.740 -0.024 0.000 2.251 30 C HN 0.724 nan 8.230 nan 0.000 0.502 31 I N 3.435 123.708 120.570 -0.494 0.000 2.468 31 I HA 0.259 4.429 4.170 0.001 0.000 0.284 31 I C -0.978 175.155 176.117 0.025 0.000 1.038 31 I CA -0.401 60.806 61.300 -0.154 0.000 1.083 31 I CB 0.946 38.859 38.000 -0.145 0.000 1.223 31 I HN 0.594 nan 8.210 nan 0.000 0.443 32 Y N 6.975 127.386 120.300 0.185 0.000 2.331 32 Y HA 0.391 4.941 4.550 0.001 0.000 0.338 32 Y C 0.610 176.638 175.900 0.213 0.000 0.976 32 Y CA -0.856 57.471 58.100 0.379 0.000 1.137 32 Y CB 0.797 39.551 38.460 0.490 0.000 1.172 32 Y HN 0.629 nan 8.280 nan 0.000 0.478 33 N N 5.109 123.575 118.700 -0.389 0.000 2.727 33 N HA -0.309 4.431 4.740 0.001 0.000 0.249 33 N C 0.342 175.771 175.510 -0.136 0.000 1.048 33 N CA 1.602 54.441 53.050 -0.353 0.000 0.714 33 N CB -0.997 37.164 38.487 -0.543 0.000 0.959 33 N HN 0.945 nan 8.380 nan 0.000 0.544 34 Q N -2.299 117.464 119.800 -0.062 0.000 2.385 34 Q HA -0.272 4.069 4.340 0.001 0.000 0.215 34 Q C -0.799 175.200 176.000 -0.001 0.000 0.671 34 Q CA 1.672 57.457 55.803 -0.029 0.000 1.335 34 Q CB -0.780 27.937 28.738 -0.035 0.000 1.425 34 Q HN 0.703 nan 8.270 nan 0.000 0.781 35 E N 0.970 121.188 120.200 0.030 0.000 2.165 35 E HA 0.260 4.611 4.350 0.001 0.000 0.266 35 E C -1.000 175.657 176.600 0.096 0.000 0.889 35 E CA -0.330 56.108 56.400 0.063 0.000 0.756 35 E CB 1.226 30.977 29.700 0.085 0.000 1.131 35 E HN 0.251 nan 8.360 nan 0.000 0.411 36 E N 2.474 122.712 120.200 0.063 0.000 2.366 36 E HA -0.002 4.349 4.350 0.001 0.000 0.266 36 E C 0.286 176.951 176.600 0.108 0.000 1.015 36 E CA 0.244 56.681 56.400 0.062 0.000 0.906 36 E CB 0.687 30.407 29.700 0.033 0.000 0.979 36 E HN 0.612 nan 8.360 nan 0.000 0.443 37 S N 3.240 119.030 115.700 0.150 0.000 2.502 37 S HA 0.124 4.595 4.470 0.001 0.000 0.228 37 S C 0.448 175.146 174.600 0.163 0.000 1.061 37 S CA -0.139 58.166 58.200 0.176 0.000 0.935 37 S CB 0.896 64.249 63.200 0.255 0.000 0.809 37 S HN 0.319 nan 8.310 nan 0.000 0.510 38 V N 2.134 122.167 119.914 0.198 0.000 3.012 38 V HA 0.771 4.892 4.120 0.001 0.000 0.307 38 V C -2.032 174.236 176.094 0.291 0.000 1.166 38 V CA -1.115 61.337 62.300 0.252 0.000 0.974 38 V CB 2.316 34.313 31.823 0.291 0.000 1.040 38 V HN 0.800 nan 8.190 nan 0.000 0.428 39 R N 4.114 124.804 120.500 0.317 0.000 2.707 39 R HA 0.651 4.991 4.340 0.001 0.000 0.272 39 R C -2.007 174.461 176.300 0.280 0.000 1.011 39 R CA -0.697 55.566 56.100 0.271 0.000 0.893 39 R CB 1.844 32.212 30.300 0.113 0.000 1.233 39 R HN 0.607 nan 8.270 nan 0.000 0.464 40 F N 2.162 122.086 119.950 -0.043 0.000 2.415 40 F HA 0.403 4.931 4.527 0.001 0.000 0.348 40 F C -0.899 174.805 175.800 -0.159 0.000 1.119 40 F CA -0.471 57.307 58.000 -0.371 0.000 1.069 40 F CB 1.574 40.063 39.000 -0.852 0.000 1.124 40 F HN 0.646 nan 8.300 nan 0.000 0.472 41 D N 3.339 123.305 120.400 -0.722 0.000 2.492 41 D HA 0.150 4.790 4.640 0.001 0.000 0.248 41 D C 0.665 176.512 176.300 -0.754 0.000 1.101 41 D CA -0.218 53.492 54.000 -0.483 0.000 0.840 41 D CB 2.047 42.682 40.800 -0.275 0.000 1.209 41 D HN 0.575 nan 8.370 nan 0.000 0.524 42 S N 2.612 118.071 115.700 -0.402 0.000 2.442 42 S HA -0.166 4.305 4.470 0.001 0.000 0.236 42 S C 0.974 175.462 174.600 -0.187 0.000 1.007 42 S CA 0.762 58.825 58.200 -0.230 0.000 0.965 42 S CB 0.030 63.275 63.200 0.075 0.000 0.773 42 S HN 0.448 nan 8.310 nan 0.000 0.504 43 D N 0.947 121.244 120.400 -0.172 0.000 2.348 43 D HA 0.091 4.731 4.640 0.001 0.000 0.216 43 D C 1.733 177.943 176.300 -0.150 0.000 0.970 43 D CA 0.472 54.396 54.000 -0.127 0.000 0.889 43 D CB 0.167 40.906 40.800 -0.103 0.000 0.912 43 D HN 0.435 nan 8.370 nan 0.000 0.524 44 V N -0.836 118.936 119.914 -0.236 0.000 2.690 44 V HA 0.263 4.383 4.120 0.001 0.000 0.240 44 V C 1.827 177.795 176.094 -0.210 0.000 1.078 44 V CA 0.945 63.120 62.300 -0.207 0.000 1.102 44 V CB 0.066 31.758 31.823 -0.220 0.000 0.800 44 V HN 0.272 nan 8.190 nan 0.000 0.479 45 G N 1.241 109.814 108.800 -0.378 0.000 2.159 45 G HA2 -0.186 3.774 3.960 0.001 0.000 0.227 45 G HA3 -0.186 3.774 3.960 0.001 0.000 0.227 45 G C 0.047 174.936 174.900 -0.018 0.000 0.986 45 G CA 0.380 45.370 45.100 -0.184 0.000 0.651 45 G HN 0.759 nan 8.290 nan 0.000 0.523 46 E N -1.237 118.851 120.200 -0.186 0.000 2.447 46 E HA 0.608 4.959 4.350 0.001 0.000 0.279 46 E C -0.990 175.618 176.600 0.013 0.000 1.053 46 E CA -1.390 55.077 56.400 0.111 0.000 0.840 46 E CB 0.750 30.548 29.700 0.164 0.000 1.409 46 E HN 0.124 nan 8.360 nan 0.000 0.461 47 Y N 0.451 120.954 120.300 0.338 0.000 2.397 47 Y HA 0.359 4.910 4.550 0.000 0.000 0.335 47 Y C 0.539 176.540 175.900 0.169 0.000 1.213 47 Y CA 0.038 58.324 58.100 0.310 0.000 1.391 47 Y CB 0.815 39.536 38.460 0.434 0.000 1.293 47 Y HN 0.163 nan 8.280 nan 0.000 0.557 48 R N 1.338 122.011 120.500 0.288 0.000 2.604 48 R HA 0.572 4.913 4.340 0.001 0.000 0.281 48 R C -1.063 175.338 176.300 0.168 0.000 1.020 48 R CA -1.150 55.051 56.100 0.167 0.000 0.899 48 R CB 1.898 32.244 30.300 0.077 0.000 1.205 48 R HN 0.756 nan 8.270 nan 0.000 0.450 49 A N 2.086 124.980 122.820 0.122 0.000 2.477 49 A HA 0.270 4.591 4.320 0.001 0.000 0.246 49 A C 1.021 178.656 177.584 0.085 0.000 1.078 49 A CA -0.271 51.826 52.037 0.100 0.000 0.770 49 A CB 0.488 19.526 19.000 0.063 0.000 1.011 49 A HN 0.498 nan 8.150 nan 0.000 0.494 50 V N 2.001 121.969 119.914 0.091 0.000 2.795 50 V HA 0.053 4.173 4.120 0.001 0.000 0.243 50 V C 1.361 177.494 176.094 0.064 0.000 1.069 50 V CA 1.913 64.256 62.300 0.072 0.000 1.089 50 V CB -0.435 31.434 31.823 0.075 0.000 0.756 50 V HN 1.053 nan 8.190 nan 0.000 0.471 51 T N -3.723 110.875 114.554 0.074 0.000 2.907 51 T HA 0.456 4.806 4.350 0.001 0.000 0.290 51 T C 0.525 175.257 174.700 0.054 0.000 1.066 51 T CA -0.407 61.732 62.100 0.065 0.000 1.012 51 T CB 2.376 71.293 68.868 0.082 0.000 1.184 51 T HN -0.082 nan 8.240 nan 0.000 0.522 52 E N 0.028 120.253 120.200 0.042 0.000 2.209 52 E HA -0.004 4.347 4.350 0.001 0.000 0.196 52 E C 1.759 178.368 176.600 0.015 0.000 0.993 52 E CA 0.969 57.383 56.400 0.025 0.000 0.819 52 E CB -0.665 29.046 29.700 0.019 0.000 0.745 52 E HN 0.658 nan 8.360 nan 0.000 0.477 53 L N -1.187 120.053 121.223 0.030 0.000 2.191 53 L HA -0.091 4.249 4.340 0.001 0.000 0.212 53 L C 2.000 178.869 176.870 -0.002 0.000 1.103 53 L CA 1.311 56.158 54.840 0.012 0.000 0.769 53 L CB -0.131 41.954 42.059 0.044 0.000 0.908 53 L HN 0.234 nan 8.230 nan 0.000 0.438 54 G N -1.688 107.131 108.800 0.031 0.000 3.088 54 G HA2 -0.066 3.894 3.960 0.001 0.000 0.217 54 G HA3 -0.066 3.894 3.960 0.001 0.000 0.217 54 G C 1.532 176.415 174.900 -0.027 0.000 1.159 54 G CA -0.232 44.882 45.100 0.022 0.000 0.760 54 G HN 0.177 nan 8.290 nan 0.000 0.550 55 R N 0.976 121.465 120.500 -0.020 0.000 2.091 55 R HA -0.066 4.275 4.340 0.001 0.000 0.238 55 R C -0.312 175.946 176.300 -0.071 0.000 1.136 55 R CA 1.552 57.637 56.100 -0.025 0.000 0.959 55 R CB -0.634 29.660 30.300 -0.010 0.000 0.856 55 R HN 0.250 nan 8.270 nan 0.000 0.437 56 P HA -0.130 nan 4.420 nan 0.000 0.216 56 P C 0.203 177.364 177.300 -0.232 0.000 1.150 56 P CA 1.376 64.389 63.100 -0.145 0.000 0.837 56 P CB -0.044 31.560 31.700 -0.160 0.000 0.786 57 D N -0.435 119.745 120.400 -0.367 0.000 2.103 57 D HA -0.092 4.548 4.640 0.001 0.000 0.199 57 D C 2.035 177.893 176.300 -0.737 0.000 0.978 57 D CA 1.435 54.938 54.000 -0.830 0.000 0.829 57 D CB -0.757 39.426 40.800 -1.029 0.000 0.981 57 D HN 0.059 nan 8.370 nan 0.000 0.464 58 A N 1.710 124.373 122.820 -0.262 0.000 1.873 58 A HA -0.260 4.060 4.320 0.001 0.000 0.218 58 A C 2.113 179.719 177.584 0.037 0.000 1.193 58 A CA 1.776 53.834 52.037 0.035 0.000 0.629 58 A CB -0.714 18.363 19.000 0.128 0.000 0.826 58 A HN 0.219 nan 8.150 nan 0.000 0.447 59 E N -1.737 118.459 120.200 -0.007 0.000 2.058 59 E HA -0.234 4.117 4.350 0.001 0.000 0.194 59 E C 1.986 178.625 176.600 0.064 0.000 0.997 59 E CA 1.572 57.991 56.400 0.032 0.000 0.801 59 E CB -0.383 29.323 29.700 0.010 0.000 0.746 59 E HN 0.762 nan 8.360 nan 0.000 0.450 60 Y N 0.780 120.980 120.300 -0.167 0.000 2.089 60 Y HA -0.245 4.305 4.550 0.001 0.000 0.282 60 Y C 1.889 177.785 175.900 -0.006 0.000 1.139 60 Y CA 1.384 59.393 58.100 -0.151 0.000 1.123 60 Y CB -0.626 37.648 38.460 -0.309 0.000 0.980 60 Y HN 0.119 nan 8.280 nan 0.000 0.493 61 W N 0.786 121.888 121.300 -0.330 0.000 2.363 61 W HA -0.171 4.490 4.660 0.001 0.000 0.296 61 W C 2.043 178.472 176.519 -0.151 0.000 1.212 61 W CA 1.298 58.360 57.345 -0.471 0.000 1.260 61 W CB -1.524 27.475 29.460 -0.768 0.000 1.131 61 W HN 0.200 nan 8.180 nan 0.000 0.530 62 N N 0.103 118.939 118.700 0.226 0.000 2.443 62 N HA -0.131 4.610 4.740 0.001 0.000 0.184 62 N C 1.750 177.345 175.510 0.142 0.000 1.037 62 N CA 1.654 54.848 53.050 0.240 0.000 0.896 62 N CB -0.523 38.100 38.487 0.228 0.000 0.959 62 N HN 0.154 nan 8.380 nan 0.000 0.442 63 S N -0.854 114.903 115.700 0.096 0.000 2.524 63 S HA 0.097 4.567 4.470 0.001 0.000 0.216 63 S C 0.478 175.108 174.600 0.051 0.000 0.987 63 S CA -0.148 58.099 58.200 0.078 0.000 0.909 63 S CB 0.191 63.449 63.200 0.097 0.000 0.781 63 S HN -0.004 nan 8.310 nan 0.000 0.521 64 Q N 1.798 121.608 119.800 0.017 0.000 2.423 64 Q HA 0.365 4.706 4.340 0.001 0.000 0.235 64 Q C 0.240 176.250 176.000 0.018 0.000 1.100 64 Q CA 0.023 55.822 55.803 -0.008 0.000 0.908 64 Q CB 1.156 29.844 28.738 -0.083 0.000 1.312 64 Q HN 0.475 nan 8.270 nan 0.000 0.497 65 K N 1.150 121.565 120.400 0.024 0.000 2.155 65 K HA -0.107 4.213 4.320 0.001 0.000 0.203 65 K C 0.636 177.242 176.600 0.010 0.000 1.052 65 K CA 0.809 57.114 56.287 0.029 0.000 0.948 65 K CB 0.449 32.968 32.500 0.031 0.000 0.728 65 K HN 0.363 nan 8.250 nan 0.000 0.448 66 D N 1.064 121.461 120.400 -0.005 0.000 2.144 66 D HA -0.145 4.495 4.640 0.001 0.000 0.199 66 D C 1.734 178.007 176.300 -0.045 0.000 0.984 66 D CA 0.661 54.648 54.000 -0.021 0.000 0.834 66 D CB -0.055 40.732 40.800 -0.022 0.000 0.955 66 D HN 0.019 nan 8.370 nan 0.000 0.465 67 L N 0.334 121.524 121.223 -0.054 0.000 2.027 67 L HA -0.069 4.271 4.340 0.001 0.000 0.206 67 L C 2.032 178.843 176.870 -0.097 0.000 1.074 67 L CA 1.468 56.253 54.840 -0.092 0.000 0.745 67 L CB -0.573 41.421 42.059 -0.108 0.000 0.898 67 L HN 0.024 nan 8.230 nan 0.000 0.433 68 L N -0.519 120.687 121.223 -0.029 0.000 2.131 68 L HA -0.205 4.136 4.340 0.001 0.000 0.210 68 L C 2.605 179.445 176.870 -0.049 0.000 1.092 68 L CA 1.589 56.415 54.840 -0.024 0.000 0.759 68 L CB -0.525 41.592 42.059 0.097 0.000 0.903 68 L HN 0.478 nan 8.230 nan 0.000 0.435 69 E N -0.344 119.839 120.200 -0.029 0.000 2.072 69 E HA -0.264 4.086 4.350 0.001 0.000 0.191 69 E C 2.245 178.813 176.600 -0.053 0.000 0.985 69 E CA 0.903 57.290 56.400 -0.021 0.000 0.801 69 E CB 0.068 29.761 29.700 -0.012 0.000 0.750 69 E HN 0.338 nan 8.360 nan 0.000 0.452 70 Q N 0.667 120.414 119.800 -0.089 0.000 2.084 70 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 70 Q C 2.114 178.020 176.000 -0.157 0.000 0.978 70 Q CA 1.379 57.115 55.803 -0.113 0.000 0.844 70 Q CB -0.043 28.616 28.738 -0.132 0.000 0.898 70 Q HN 0.057 nan 8.270 nan 0.000 0.426 71 R N 0.110 120.449 120.500 -0.268 0.000 2.120 71 R HA -0.017 4.323 4.340 0.001 0.000 0.234 71 R C 2.371 178.551 176.300 -0.201 0.000 1.123 71 R CA 1.364 57.197 56.100 -0.444 0.000 0.975 71 R CB -0.132 29.489 30.300 -1.130 0.000 0.866 71 R HN 0.242 nan 8.270 nan 0.000 0.446 72 R N -0.934 119.530 120.500 -0.060 0.000 2.115 72 R HA 0.072 4.413 4.340 0.001 0.000 0.226 72 R C 1.964 178.301 176.300 0.061 0.000 1.100 72 R CA 1.227 57.382 56.100 0.092 0.000 0.980 72 R CB -0.171 30.190 30.300 0.102 0.000 0.875 72 R HN 0.163 nan 8.270 nan 0.000 0.445 73 A N 0.891 123.723 122.820 0.019 0.000 2.119 73 A HA 0.103 4.424 4.320 0.001 0.000 0.216 73 A C 2.184 179.795 177.584 0.045 0.000 1.152 73 A CA 1.015 53.068 52.037 0.026 0.000 0.708 73 A CB -0.259 18.744 19.000 0.005 0.000 0.805 73 A HN 0.337 nan 8.150 nan 0.000 0.460 74 A N 0.273 123.115 122.820 0.037 0.000 2.070 74 A HA 0.011 4.332 4.320 0.001 0.000 0.220 74 A C 2.169 179.865 177.584 0.186 0.000 1.159 74 A CA 1.682 53.775 52.037 0.093 0.000 0.656 74 A CB -1.075 17.932 19.000 0.012 0.000 0.800 74 A HN 1.102 nan 8.150 nan 0.000 0.453 75 V N -2.373 117.628 119.914 0.144 0.000 2.594 75 V HA -0.207 3.914 4.120 0.001 0.000 0.253 75 V C 1.559 177.727 176.094 0.124 0.000 1.069 75 V CA 2.303 64.680 62.300 0.127 0.000 1.082 75 V CB -0.622 31.257 31.823 0.093 0.000 0.680 75 V HN 0.465 nan 8.190 nan 0.000 0.469 76 D N 1.258 121.727 120.400 0.116 0.000 2.320 76 D HA -0.049 4.591 4.640 0.001 0.000 0.228 76 D C 2.472 178.859 176.300 0.144 0.000 0.978 76 D CA 2.075 56.143 54.000 0.114 0.000 0.905 76 D CB -0.298 40.551 40.800 0.081 0.000 1.051 76 D HN 0.676 nan 8.370 nan 0.000 0.471 77 T N -1.650 112.976 114.554 0.120 0.000 3.007 77 T HA -0.150 4.201 4.350 0.001 0.000 0.270 77 T C 1.699 176.497 174.700 0.164 0.000 1.107 77 T CA 0.798 62.953 62.100 0.092 0.000 1.118 77 T CB -0.107 68.773 68.868 0.021 0.000 0.889 77 T HN 0.144 nan 8.240 nan 0.000 0.506 78 Y N -0.309 120.039 120.300 0.079 0.000 2.740 78 Y HA 0.296 4.846 4.550 0.000 0.000 0.257 78 Y C 2.448 178.464 175.900 0.194 0.000 1.064 78 Y CA -0.507 57.654 58.100 0.102 0.000 1.351 78 Y CB -0.218 38.254 38.460 0.020 0.000 1.439 78 Y HN 0.202 nan 8.280 nan 0.000 0.488 79 c N 1.963 120.585 118.600 0.037 0.000 2.455 79 c HA -0.096 4.475 4.570 0.001 0.000 0.281 79 c C 2.630 176.903 174.090 0.306 0.000 1.237 79 c CA 1.567 57.927 56.329 0.052 0.000 1.726 79 c CB -1.223 41.295 42.510 0.013 0.000 2.068 79 c HN 0.521 nan 8.230 nan 0.000 0.466 80 R N -0.324 120.336 120.500 0.267 0.000 2.120 80 R HA -0.160 4.180 4.340 0.001 0.000 0.234 80 R C 2.069 178.468 176.300 0.166 0.000 1.123 80 R CA 1.742 57.974 56.100 0.220 0.000 0.975 80 R CB -0.624 29.758 30.300 0.137 0.000 0.866 80 R HN 0.726 nan 8.270 nan 0.000 0.446 81 H N 1.291 120.412 119.070 0.086 0.000 2.270 81 H HA -0.072 4.485 4.556 0.001 0.000 0.299 81 H C 1.758 177.100 175.328 0.023 0.000 1.077 81 H CA 2.052 58.132 56.048 0.052 0.000 1.294 81 H CB -0.043 29.753 29.762 0.056 0.000 1.371 81 H HN 0.074 nan 8.280 nan 0.000 0.491 82 N N -0.379 118.301 118.700 -0.034 0.000 2.142 82 N HA -0.185 4.555 4.740 0.001 0.000 0.186 82 N C 1.762 177.172 175.510 -0.167 0.000 1.023 82 N CA 1.248 54.224 53.050 -0.123 0.000 0.852 82 N CB -0.875 37.555 38.487 -0.094 0.000 0.998 82 N HN 0.434 nan 8.380 nan 0.000 0.424 83 Y N 1.542 121.692 120.300 -0.250 0.000 2.040 83 Y HA -0.265 4.285 4.550 0.000 0.000 0.275 83 Y C 2.432 178.117 175.900 -0.357 0.000 1.171 83 Y CA 2.256 60.099 58.100 -0.428 0.000 1.123 83 Y CB -0.792 37.276 38.460 -0.654 0.000 0.963 83 Y HN 0.083 nan 8.280 nan 0.000 0.493 84 G N -0.955 107.803 108.800 -0.070 0.000 2.421 84 G HA2 -0.255 3.705 3.960 0.001 0.000 0.216 84 G HA3 -0.255 3.705 3.960 0.001 0.000 0.216 84 G C 1.769 176.515 174.900 -0.257 0.000 1.171 84 G CA 1.358 46.377 45.100 -0.135 0.000 0.775 84 G HN 0.386 nan 8.290 nan 0.000 0.543 85 V N 1.249 120.967 119.914 -0.326 0.000 2.282 85 V HA -0.097 4.023 4.120 0.001 0.000 0.249 85 V C 2.887 178.798 176.094 -0.306 0.000 1.057 85 V CA 2.164 64.297 62.300 -0.277 0.000 1.032 85 V CB -0.722 30.925 31.823 -0.295 0.000 0.645 85 V HN 0.471 nan 8.190 nan 0.000 0.447 86 G N -1.726 106.781 108.800 -0.488 0.000 3.042 86 G HA2 -0.055 3.906 3.960 0.001 0.000 0.212 86 G HA3 -0.055 3.906 3.960 0.001 0.000 0.212 86 G C 1.280 175.501 174.900 -1.133 0.000 1.166 86 G CA 0.429 44.918 45.100 -1.018 0.000 0.767 86 G HN 0.546 nan 8.290 nan 0.000 0.546 87 E N 1.554 121.324 120.200 -0.718 0.000 2.049 87 E HA -0.250 4.101 4.350 0.001 0.000 0.198 87 E C 2.730 179.040 176.600 -0.483 0.000 1.007 87 E CA 1.805 57.835 56.400 -0.616 0.000 0.809 87 E CB -0.063 29.381 29.700 -0.426 0.000 0.749 87 E HN 0.510 nan 8.360 nan 0.000 0.450 88 S N 0.205 115.677 115.700 -0.380 0.000 2.383 88 S HA -0.202 4.269 4.470 0.001 0.000 0.229 88 S C 1.695 176.219 174.600 -0.126 0.000 1.030 88 S CA 1.468 59.561 58.200 -0.179 0.000 1.002 88 S CB -0.689 62.482 63.200 -0.048 0.000 0.829 88 S HN 0.503 nan 8.310 nan 0.000 0.467 89 F N 1.594 121.432 119.950 -0.187 0.000 2.678 89 F HA 0.489 5.016 4.527 0.000 0.000 0.305 89 F C 1.536 177.150 175.800 -0.311 0.000 1.090 89 F CA 0.043 57.894 58.000 -0.250 0.000 1.272 89 F CB -0.460 38.359 39.000 -0.301 0.000 1.060 89 F HN 0.339 nan 8.300 nan 0.000 0.576 90 T N -3.290 111.042 114.554 -0.370 0.000 3.393 90 T HA 0.131 4.482 4.350 0.001 0.000 0.231 90 T C 1.567 176.284 174.700 0.029 0.000 0.983 90 T CA 0.863 62.884 62.100 -0.132 0.000 1.272 90 T CB -0.792 67.954 68.868 -0.204 0.000 1.214 90 T HN -0.051 nan 8.240 nan 0.000 0.368 91 V N 2.557 122.361 119.914 -0.183 0.000 2.332 91 V HA -0.125 3.996 4.120 0.001 0.000 0.248 91 V C 2.367 178.448 176.094 -0.022 0.000 1.055 91 V CA 2.119 64.335 62.300 -0.140 0.000 1.038 91 V CB -0.897 30.697 31.823 -0.383 0.000 0.651 91 V HN 0.592 nan 8.190 nan 0.000 0.450 92 Q N -0.791 118.974 119.800 -0.058 0.000 2.220 92 Q HA 0.153 4.493 4.340 0.001 0.000 0.205 92 Q C 0.939 176.975 176.000 0.059 0.000 0.865 92 Q CA -0.271 55.530 55.803 -0.003 0.000 0.960 92 Q CB 0.254 28.966 28.738 -0.043 0.000 1.097 92 Q HN 0.492 nan 8.270 nan 0.000 0.493 93 R N 1.865 122.433 120.500 0.114 0.000 2.421 93 R HA 0.062 4.403 4.340 0.001 0.000 0.305 93 R C -0.766 175.728 176.300 0.323 0.000 1.039 93 R CA 0.278 56.475 56.100 0.160 0.000 1.003 93 R CB 0.451 30.780 30.300 0.049 0.000 0.959 93 R HN -0.094 nan 8.270 nan 0.000 0.427 94 R N 4.080 124.725 120.500 0.241 0.000 2.483 94 R HA 0.357 4.697 4.340 0.001 0.000 0.303 94 R C -1.453 175.010 176.300 0.271 0.000 0.987 94 R CA -0.789 55.475 56.100 0.274 0.000 0.881 94 R CB 2.026 32.424 30.300 0.164 0.000 1.177 94 R HN 0.356 nan 8.270 nan 0.000 0.451 95 V N 1.972 122.113 119.914 0.379 0.000 2.531 95 V HA 0.302 4.422 4.120 0.001 0.000 0.301 95 V C 0.255 176.520 176.094 0.284 0.000 1.034 95 V CA -0.970 61.502 62.300 0.288 0.000 0.865 95 V CB 2.352 34.334 31.823 0.265 0.000 0.995 95 V HN 0.602 nan 8.190 nan 0.000 0.424 96 E N 5.691 126.003 120.200 0.187 0.000 2.316 96 E HA 0.277 4.628 4.350 0.001 0.000 0.275 96 E C -2.386 174.266 176.600 0.087 0.000 1.029 96 E CA -1.701 54.775 56.400 0.127 0.000 0.871 96 E CB 1.197 30.956 29.700 0.098 0.000 1.022 96 E HN 0.419 nan 8.360 nan 0.000 0.418 97 P HA -0.024 nan 4.420 nan 0.000 0.265 97 P C -1.009 176.316 177.300 0.043 0.000 1.193 97 P CA 0.294 63.409 63.100 0.025 0.000 0.765 97 P CB 0.425 31.993 31.700 -0.220 0.000 0.823 98 K N 2.630 123.082 120.400 0.086 0.000 2.248 98 K HA 0.333 4.653 4.320 0.001 0.000 0.281 98 K C -1.031 175.604 176.600 0.059 0.000 1.054 98 K CA -0.571 55.756 56.287 0.067 0.000 0.903 98 K CB 0.567 33.114 32.500 0.079 0.000 1.077 98 K HN 0.204 nan 8.250 nan 0.000 0.474 99 V N 3.831 123.764 119.914 0.031 0.000 2.417 99 V HA 0.364 4.484 4.120 0.001 0.000 0.291 99 V C -0.255 175.866 176.094 0.046 0.000 1.024 99 V CA -0.671 61.634 62.300 0.009 0.000 0.861 99 V CB 1.597 33.394 31.823 -0.043 0.000 0.985 99 V HN 0.882 nan 8.190 nan 0.000 0.436 100 T N 2.296 116.895 114.554 0.075 0.000 2.906 100 T HA 0.757 5.107 4.350 0.001 0.000 0.295 100 T C -0.748 174.009 174.700 0.095 0.000 1.061 100 T CA -0.756 61.430 62.100 0.143 0.000 1.000 100 T CB 2.138 71.173 68.868 0.279 0.000 1.103 100 T HN 0.272 nan 8.240 nan 0.000 0.486 101 V N 2.706 122.710 119.914 0.149 0.000 2.495 101 V HA 0.704 4.824 4.120 0.001 0.000 0.298 101 V C -1.393 174.819 176.094 0.197 0.000 1.031 101 V CA -0.902 61.450 62.300 0.086 0.000 0.871 101 V CB 0.946 32.884 31.823 0.191 0.000 0.988 101 V HN 0.968 nan 8.190 nan 0.000 0.432 102 Y N 3.532 123.858 120.300 0.043 0.000 2.504 102 Y HA 0.793 5.343 4.550 0.001 0.000 0.344 102 Y C -3.108 172.707 175.900 -0.142 0.000 1.023 102 Y CA -3.651 54.449 58.100 0.001 0.000 1.020 102 Y CB 1.362 39.850 38.460 0.047 0.000 1.282 102 Y HN 0.381 nan 8.280 nan 0.000 0.454 103 P HA 0.100 nan 4.420 nan 0.000 0.271 103 P C -0.005 177.315 177.300 0.032 0.000 1.216 103 P CA -0.110 62.890 63.100 -0.167 0.000 0.776 103 P CB 1.242 32.882 31.700 -0.101 0.000 0.881 104 S N 1.415 117.097 115.700 -0.029 0.000 2.568 104 S HA -0.014 4.457 4.470 0.001 0.000 0.282 104 S C 1.287 175.919 174.600 0.054 0.000 1.338 104 S CA -0.237 57.990 58.200 0.045 0.000 1.045 104 S CB 0.168 63.358 63.200 -0.017 0.000 0.873 104 S HN 0.338 nan 8.310 nan 0.000 0.516 105 K N 1.918 122.361 120.400 0.071 0.000 2.283 105 K HA 0.005 4.325 4.320 0.001 0.000 0.202 105 K C 0.817 177.434 176.600 0.027 0.000 1.048 105 K CA 0.783 57.096 56.287 0.044 0.000 0.948 105 K CB -0.274 32.247 32.500 0.034 0.000 0.742 105 K HN 0.357 nan 8.250 nan 0.000 0.458 106 T N 1.734 116.300 114.554 0.021 0.000 2.799 106 T HA 0.141 4.492 4.350 0.001 0.000 0.286 106 T C -0.829 173.868 174.700 -0.005 0.000 0.973 106 T CA -0.683 61.421 62.100 0.007 0.000 1.035 106 T CB 0.822 69.691 68.868 0.002 0.000 0.932 106 T HN 0.069 nan 8.240 nan 0.000 0.469 107 Q N 5.070 124.868 119.800 -0.003 0.000 2.788 107 Q HA 0.252 4.592 4.340 0.001 0.000 0.261 107 Q C -1.951 174.046 176.000 -0.004 0.000 1.029 107 Q CA -1.618 54.179 55.803 -0.011 0.000 0.848 107 Q CB 1.458 30.195 28.738 -0.002 0.000 1.185 107 Q HN 0.573 nan 8.270 nan 0.000 0.482 108 P HA 0.123 nan 4.420 nan 0.000 0.262 108 P C 0.195 177.484 177.300 -0.018 0.000 1.304 108 P CA -0.065 63.028 63.100 -0.011 0.000 0.859 108 P CB 0.564 32.254 31.700 -0.017 0.000 1.310 109 L N 0.359 121.569 121.223 -0.023 0.000 3.073 109 L HA 0.255 4.596 4.340 0.001 0.000 0.242 109 L C 1.068 177.937 176.870 -0.001 0.000 1.317 109 L CA -0.180 54.633 54.840 -0.045 0.000 1.081 109 L CB -0.827 41.180 42.059 -0.086 0.000 1.456 109 L HN -0.093 nan 8.230 nan 0.000 0.525 110 Q N 0.784 120.613 119.800 0.047 0.000 1.918 110 Q HA -0.336 4.004 4.340 0.001 0.000 0.390 110 Q C 1.397 177.490 176.000 0.155 0.000 0.761 110 Q CA 2.398 58.281 55.803 0.132 0.000 0.885 110 Q CB -1.085 27.797 28.738 0.240 0.000 3.219 110 Q HN 0.743 nan 8.270 nan 0.000 0.778 111 H N 1.065 120.191 119.070 0.093 0.000 2.547 111 H HA 0.128 4.685 4.556 0.001 0.000 0.266 111 H C 0.299 175.632 175.328 0.007 0.000 0.988 111 H CA 0.594 56.669 56.048 0.045 0.000 1.147 111 H CB -0.353 29.420 29.762 0.018 0.000 1.365 111 H HN 0.375 nan 8.280 nan 0.000 0.589 112 H N 1.776 120.612 119.070 -0.390 0.000 2.878 112 H HA 0.085 4.641 4.556 0.001 0.000 0.290 112 H C -0.178 175.038 175.328 -0.187 0.000 1.065 112 H CA -0.293 55.575 56.048 -0.300 0.000 1.477 112 H CB 0.797 30.377 29.762 -0.303 0.000 1.484 112 H HN 0.221 nan 8.280 nan 0.000 0.504 113 N N 3.113 121.740 118.700 -0.122 0.000 2.524 113 N HA 0.211 4.951 4.740 0.001 0.000 0.283 113 N C -0.843 174.528 175.510 -0.232 0.000 1.142 113 N CA -0.462 52.492 53.050 -0.160 0.000 0.984 113 N CB 0.880 39.249 38.487 -0.196 0.000 1.155 113 N HN 0.446 nan 8.380 nan 0.000 0.467 114 L N 2.951 124.035 121.223 -0.231 0.000 2.305 114 L HA 0.455 4.795 4.340 0.001 0.000 0.284 114 L C -0.585 176.063 176.870 -0.370 0.000 1.013 114 L CA -0.595 54.082 54.840 -0.270 0.000 0.819 114 L CB 1.039 42.998 42.059 -0.166 0.000 1.227 114 L HN 0.295 nan 8.230 nan 0.000 0.417 115 L N 4.498 125.405 121.223 -0.527 0.000 2.296 115 L HA 0.559 4.900 4.340 0.001 0.000 0.286 115 L C -0.502 176.160 176.870 -0.347 0.000 1.023 115 L CA -0.810 53.666 54.840 -0.607 0.000 0.812 115 L CB 2.071 43.531 42.059 -0.999 0.000 1.223 115 L HN 0.272 nan 8.230 nan 0.000 0.421 116 V N 2.182 121.924 119.914 -0.286 0.000 2.398 116 V HA 0.230 4.351 4.120 0.001 0.000 0.286 116 V C -0.200 175.771 176.094 -0.205 0.000 1.026 116 V CA -0.594 61.551 62.300 -0.257 0.000 0.868 116 V CB 1.882 33.389 31.823 -0.527 0.000 0.982 116 V HN 0.872 nan 8.190 nan 0.000 0.443 117 c N 5.094 123.717 118.600 0.039 0.000 2.251 117 c HA 0.612 5.182 4.570 0.001 0.000 0.323 117 c C 0.728 174.736 174.090 -0.137 0.000 1.241 117 c CA -0.323 55.914 56.329 -0.153 0.000 1.601 117 c CB -0.072 42.178 42.510 -0.433 0.000 2.251 117 c HN 0.941 nan 8.230 nan 0.000 0.488 118 S N 4.746 120.380 115.700 -0.109 0.000 2.438 118 S HA 0.660 5.130 4.470 0.001 0.000 0.293 118 S C -0.653 173.978 174.600 0.051 0.000 1.141 118 S CA -0.413 57.806 58.200 0.032 0.000 1.080 118 S CB 0.591 63.907 63.200 0.194 0.000 0.978 118 S HN 0.713 nan 8.310 nan 0.000 0.479 119 V N 5.710 125.670 119.914 0.077 0.000 2.349 119 V HA 0.572 4.692 4.120 0.001 0.000 0.284 119 V C -0.019 176.256 176.094 0.301 0.000 1.014 119 V CA -0.628 61.732 62.300 0.100 0.000 0.826 119 V CB 0.783 32.580 31.823 -0.044 0.000 1.009 119 V HN 0.949 nan 8.190 nan 0.000 0.431 120 S N 2.331 118.193 115.700 0.271 0.000 2.599 120 S HA 0.858 5.328 4.470 0.001 0.000 0.294 120 S C 0.631 175.372 174.600 0.236 0.000 1.094 120 S CA 0.021 58.367 58.200 0.243 0.000 0.931 120 S CB 2.027 65.310 63.200 0.139 0.000 1.093 120 S HN 2.101 nan 8.310 nan 0.000 0.488 121 G N 0.546 109.407 108.800 0.102 0.000 2.141 121 G HA2 -0.173 3.788 3.960 0.001 0.000 0.242 121 G HA3 -0.173 3.788 3.960 0.001 0.000 0.242 121 G C -0.250 174.734 174.900 0.140 0.000 0.982 121 G CA 0.272 45.423 45.100 0.084 0.000 0.662 121 G HN 1.557 nan 8.290 nan 0.000 0.527 122 F N -0.982 119.028 119.950 0.099 0.000 2.440 122 F HA 0.887 5.414 4.527 0.001 0.000 0.328 122 F C -0.272 175.741 175.800 0.356 0.000 1.070 122 F CA -2.466 55.577 58.000 0.071 0.000 1.011 122 F CB 1.192 40.014 39.000 -0.295 0.000 1.226 122 F HN 0.138 nan 8.300 nan 0.000 0.491 123 Y N 1.992 122.577 120.300 0.475 0.000 2.480 123 Y HA 0.467 5.017 4.550 0.001 0.000 0.329 123 Y C -2.876 173.374 175.900 0.582 0.000 1.127 123 Y CA -2.267 56.157 58.100 0.539 0.000 1.037 123 Y CB 2.327 41.025 38.460 0.396 0.000 1.320 123 Y HN 0.459 nan 8.280 nan 0.000 0.446 124 P HA 0.239 nan 4.420 nan 0.000 0.293 124 P C 0.433 177.619 177.300 -0.191 0.000 1.298 124 P CA 0.299 63.077 63.100 -0.537 0.000 0.757 124 P CB 0.792 32.270 31.700 -0.370 0.000 1.262 125 G N -1.184 107.192 108.800 -0.707 0.000 2.572 125 G HA2 -0.062 3.898 3.960 0.001 0.000 0.216 125 G HA3 -0.062 3.898 3.960 0.001 0.000 0.216 125 G C 0.187 174.914 174.900 -0.288 0.000 1.133 125 G CA 0.213 44.704 45.100 -1.015 0.000 0.791 125 G HN 0.428 nan 8.290 nan 0.000 0.538 126 S N 0.223 115.815 115.700 -0.180 0.000 2.498 126 S HA 0.482 4.953 4.470 0.001 0.000 0.281 126 S C -0.403 174.178 174.600 -0.031 0.000 1.265 126 S CA 0.080 58.214 58.200 -0.110 0.000 1.071 126 S CB 0.996 64.118 63.200 -0.131 0.000 0.894 126 S HN 0.298 nan 8.310 nan 0.000 0.491 127 I N 2.337 122.873 120.570 -0.058 0.000 2.918 127 I HA 0.359 4.530 4.170 0.001 0.000 0.301 127 I C -1.488 174.568 176.117 -0.102 0.000 1.312 127 I CA -0.467 60.770 61.300 -0.106 0.000 1.007 127 I CB 2.114 39.903 38.000 -0.352 0.000 1.281 127 I HN 0.503 nan 8.210 nan 0.000 0.440 128 E N 5.040 125.177 120.200 -0.104 0.000 2.234 128 E HA 0.589 4.940 4.350 0.001 0.000 0.266 128 E C -1.626 174.914 176.600 -0.099 0.000 0.877 128 E CA -0.737 55.615 56.400 -0.079 0.000 0.758 128 E CB 2.921 32.594 29.700 -0.046 0.000 1.170 128 E HN 0.225 nan 8.360 nan 0.000 0.415 129 V N 3.492 123.347 119.914 -0.098 0.000 2.443 129 V HA 0.465 4.586 4.120 0.001 0.000 0.293 129 V C -0.463 175.560 176.094 -0.117 0.000 1.021 129 V CA -0.706 61.511 62.300 -0.138 0.000 0.848 129 V CB 1.524 33.248 31.823 -0.165 0.000 0.998 129 V HN 0.586 nan 8.190 nan 0.000 0.424 130 R N 2.862 123.296 120.500 -0.110 0.000 2.621 130 R HA 0.527 4.867 4.340 0.001 0.000 0.292 130 R C -1.624 174.612 176.300 -0.108 0.000 0.969 130 R CA -0.385 55.662 56.100 -0.088 0.000 0.887 130 R CB 2.349 32.640 30.300 -0.014 0.000 1.180 130 R HN 0.651 nan 8.270 nan 0.000 0.450 131 W N 2.847 124.061 121.300 -0.144 0.000 2.469 131 W HA 0.445 5.106 4.660 0.001 0.000 0.320 131 W C -0.721 175.646 176.519 -0.253 0.000 1.086 131 W CA -0.286 57.031 57.345 -0.047 0.000 1.211 131 W CB 1.002 30.442 29.460 -0.033 0.000 1.298 131 W HN 0.348 nan 8.180 nan 0.000 0.525 132 F N 2.399 122.583 119.950 0.389 0.000 2.532 132 F HA 0.499 5.026 4.527 0.001 0.000 0.321 132 F C 0.070 175.980 175.800 0.183 0.000 1.089 132 F CA -1.316 56.812 58.000 0.213 0.000 0.926 132 F CB 1.924 40.993 39.000 0.115 0.000 1.168 132 F HN 0.111 nan 8.300 nan 0.000 0.459 133 R N 2.607 123.205 120.500 0.164 0.000 2.360 133 R HA 0.353 4.694 4.340 0.001 0.000 0.318 133 R C -0.483 175.774 176.300 -0.072 0.000 0.950 133 R CA -0.380 55.627 56.100 -0.155 0.000 0.837 133 R CB 0.391 30.533 30.300 -0.264 0.000 1.165 133 R HN 0.782 nan 8.270 nan 0.000 0.458 134 N N 3.197 121.837 118.700 -0.100 0.000 2.727 134 N HA -0.206 4.534 4.740 0.001 0.000 0.249 134 N C 0.548 176.079 175.510 0.035 0.000 1.048 134 N CA 1.647 54.677 53.050 -0.033 0.000 0.714 134 N CB -1.130 37.326 38.487 -0.052 0.000 0.959 134 N HN 1.098 nan 8.380 nan 0.000 0.544 135 G N -1.284 107.572 108.800 0.093 0.000 2.184 135 G HA2 -0.347 3.613 3.960 0.001 0.000 0.264 135 G HA3 -0.347 3.613 3.960 0.001 0.000 0.264 135 G C -0.129 174.937 174.900 0.277 0.000 0.975 135 G CA 0.703 45.863 45.100 0.100 0.000 0.642 135 G HN 0.553 nan 8.290 nan 0.000 0.536 136 Q N 0.218 120.195 119.800 0.294 0.000 2.322 136 Q HA 0.512 4.852 4.340 0.001 0.000 0.265 136 Q C -0.045 176.046 176.000 0.151 0.000 0.985 136 Q CA -0.575 55.371 55.803 0.239 0.000 0.849 136 Q CB 1.774 30.569 28.738 0.095 0.000 1.274 136 Q HN 0.449 nan 8.270 nan 0.000 0.449 137 E N 2.048 122.207 120.200 -0.067 0.000 2.414 137 E HA -0.068 4.282 4.350 0.001 0.000 0.263 137 E C -0.609 175.854 176.600 -0.228 0.000 1.000 137 E CA 0.195 56.265 56.400 -0.549 0.000 0.914 137 E CB 0.653 30.006 29.700 -0.578 0.000 0.948 137 E HN 0.339 nan 8.360 nan 0.000 0.444 138 E N 3.927 124.012 120.200 -0.192 0.000 2.081 138 E HA 0.099 4.450 4.350 0.001 0.000 0.276 138 E C 0.035 176.600 176.600 -0.058 0.000 0.950 138 E CA -0.350 56.011 56.400 -0.065 0.000 0.776 138 E CB 1.362 31.064 29.700 0.003 0.000 1.094 138 E HN 0.400 nan 8.360 nan 0.000 0.402 139 K N 0.751 121.120 120.400 -0.052 0.000 2.214 139 K HA 0.195 4.516 4.320 0.001 0.000 0.201 139 K C 0.805 177.390 176.600 -0.024 0.000 1.049 139 K CA 0.152 56.417 56.287 -0.036 0.000 0.978 139 K CB 0.342 32.820 32.500 -0.037 0.000 0.842 139 K HN 0.372 nan 8.250 nan 0.000 0.474 140 A N 0.471 123.275 122.820 -0.027 0.000 2.351 140 A HA 0.490 4.811 4.320 0.001 0.000 0.257 140 A C 0.879 178.440 177.584 -0.039 0.000 1.087 140 A CA 0.555 52.576 52.037 -0.026 0.000 0.798 140 A CB -0.087 18.901 19.000 -0.019 0.000 1.033 140 A HN 0.486 nan 8.150 nan 0.000 0.488 141 G N -0.106 108.669 108.800 -0.043 0.000 2.176 141 G HA2 -0.092 3.869 3.960 0.001 0.000 0.252 141 G HA3 -0.092 3.869 3.960 0.001 0.000 0.252 141 G C -0.027 174.822 174.900 -0.086 0.000 1.024 141 G CA 0.261 45.323 45.100 -0.063 0.000 0.755 141 G HN 1.354 nan 8.290 nan 0.000 0.507 142 V N -0.343 119.538 119.914 -0.054 0.000 2.513 142 V HA 0.784 4.904 4.120 0.001 0.000 0.299 142 V C 0.226 176.312 176.094 -0.013 0.000 1.035 142 V CA -0.814 61.467 62.300 -0.032 0.000 0.889 142 V CB 2.029 33.868 31.823 0.026 0.000 0.988 142 V HN 0.255 nan 8.190 nan 0.000 0.440 143 V N 3.193 123.105 119.914 -0.003 0.000 2.841 143 V HA 0.760 4.880 4.120 0.001 0.000 0.310 143 V C -0.375 175.735 176.094 0.026 0.000 1.090 143 V CA -0.123 62.177 62.300 0.001 0.000 0.930 143 V CB 2.597 34.408 31.823 -0.021 0.000 1.014 143 V HN 0.928 nan 8.190 nan 0.000 0.425 144 S N 1.903 117.618 115.700 0.026 0.000 2.627 144 S HA 0.482 4.953 4.470 0.001 0.000 0.283 144 S C 0.458 175.079 174.600 0.034 0.000 1.127 144 S CA 0.157 58.379 58.200 0.038 0.000 0.863 144 S CB 2.315 65.538 63.200 0.038 0.000 1.121 144 S HN 0.769 nan 8.310 nan 0.000 0.479 145 T N 1.717 116.298 114.554 0.044 0.000 3.037 145 T HA 0.426 4.776 4.350 0.001 0.000 0.251 145 T C 0.906 175.635 174.700 0.049 0.000 1.079 145 T CA 1.195 63.322 62.100 0.046 0.000 1.067 145 T CB -0.859 68.044 68.868 0.058 0.000 0.948 145 T HN 1.486 nan 8.240 nan 0.000 0.496 146 G N 1.265 110.095 108.800 0.050 0.000 2.752 146 G HA2 -0.182 3.778 3.960 0.001 0.000 0.234 146 G HA3 -0.182 3.778 3.960 0.001 0.000 0.234 146 G C -0.658 174.289 174.900 0.080 0.000 1.367 146 G CA -0.374 44.757 45.100 0.052 0.000 0.879 146 G HN 0.486 nan 8.290 nan 0.000 0.563 147 L N 0.194 121.467 121.223 0.084 0.000 2.331 147 L HA 0.704 5.044 4.340 0.001 0.000 0.278 147 L C 0.445 177.406 176.870 0.151 0.000 1.106 147 L CA -0.227 54.691 54.840 0.130 0.000 0.824 147 L CB 0.683 42.788 42.059 0.077 0.000 1.142 147 L HN 0.462 nan 8.230 nan 0.000 0.443 148 I N 4.910 125.586 120.570 0.177 0.000 2.362 148 I HA 0.290 4.461 4.170 0.001 0.000 0.289 148 I C -0.128 176.046 176.117 0.096 0.000 0.994 148 I CA -0.525 60.843 61.300 0.112 0.000 1.158 148 I CB 1.389 39.427 38.000 0.063 0.000 1.315 148 I HN 0.536 nan 8.210 nan 0.000 0.451 149 Q N 5.095 124.897 119.800 0.004 0.000 2.294 149 Q HA 0.227 4.567 4.340 0.001 0.000 0.257 149 Q C 0.268 176.119 176.000 -0.248 0.000 0.955 149 Q CA -0.278 55.356 55.803 -0.282 0.000 0.936 149 Q CB 1.262 29.855 28.738 -0.241 0.000 1.188 149 Q HN 0.550 nan 8.270 nan 0.000 0.420 150 N N 1.502 120.014 118.700 -0.313 0.000 2.422 150 N HA 0.031 4.772 4.740 0.001 0.000 0.181 150 N C 0.895 176.305 175.510 -0.166 0.000 1.080 150 N CA 0.870 53.809 53.050 -0.185 0.000 0.893 150 N CB 0.723 39.119 38.487 -0.151 0.000 0.973 150 N HN 0.903 nan 8.380 nan 0.000 0.456 151 G N 1.735 110.392 108.800 -0.237 0.000 2.157 151 G HA2 -0.235 3.725 3.960 0.001 0.000 0.248 151 G HA3 -0.235 3.725 3.960 0.001 0.000 0.248 151 G C -0.027 174.790 174.900 -0.138 0.000 0.979 151 G CA 0.529 45.513 45.100 -0.194 0.000 0.650 151 G HN 0.520 nan 8.290 nan 0.000 0.529 152 D N -2.013 118.318 120.400 -0.115 0.000 2.599 152 D HA 0.271 4.911 4.640 0.001 0.000 0.249 152 D C 0.678 177.082 176.300 0.173 0.000 1.313 152 D CA -0.741 53.284 54.000 0.042 0.000 0.815 152 D CB -0.761 40.049 40.800 0.017 0.000 1.077 152 D HN 0.694 nan 8.370 nan 0.000 0.492 153 W N 0.534 121.724 121.300 -0.182 0.000 3.038 153 W HA -0.213 4.447 4.660 0.001 0.000 0.317 153 W C -0.111 176.343 176.519 -0.109 0.000 1.226 153 W CA 0.807 58.025 57.345 -0.212 0.000 0.612 153 W CB -2.564 26.715 29.460 -0.302 0.000 2.296 153 W HN 0.311 nan 8.180 nan 0.000 1.251 154 T N -2.939 111.577 114.554 -0.062 0.000 2.903 154 T HA 0.820 5.171 4.350 0.001 0.000 0.299 154 T C -0.592 173.831 174.700 -0.463 0.000 1.093 154 T CA -0.880 61.173 62.100 -0.080 0.000 1.002 154 T CB 2.228 71.071 68.868 -0.041 0.000 1.127 154 T HN -0.051 nan 8.240 nan 0.000 0.488 155 F N 0.843 120.492 119.950 -0.502 0.000 2.575 155 F HA 0.725 5.252 4.527 0.001 0.000 0.330 155 F C 0.368 175.682 175.800 -0.809 0.000 1.056 155 F CA -0.758 56.810 58.000 -0.720 0.000 0.964 155 F CB 2.179 40.559 39.000 -1.034 0.000 1.258 155 F HN 0.888 nan 8.300 nan 0.000 0.484 156 Q N -0.384 119.315 119.800 -0.169 0.000 2.456 156 Q HA 0.731 5.071 4.340 0.001 0.000 0.284 156 Q C -1.669 174.476 176.000 0.241 0.000 1.061 156 Q CA -0.964 54.890 55.803 0.086 0.000 0.799 156 Q CB 2.574 31.356 28.738 0.075 0.000 1.445 156 Q HN 0.622 nan 8.270 nan 0.000 0.411 157 T N 0.943 115.684 114.554 0.311 0.000 2.982 157 T HA 0.585 4.936 4.350 0.001 0.000 0.321 157 T C -1.961 172.815 174.700 0.127 0.000 1.229 157 T CA -0.501 61.722 62.100 0.204 0.000 1.044 157 T CB 1.196 70.194 68.868 0.218 0.000 1.184 157 T HN 0.513 nan 8.240 nan 0.000 0.477 158 L N 4.157 125.432 121.223 0.087 0.000 2.333 158 L HA 0.741 5.081 4.340 0.001 0.000 0.280 158 L C -0.631 176.270 176.870 0.051 0.000 1.004 158 L CA -0.803 54.071 54.840 0.056 0.000 0.820 158 L CB 2.142 44.236 42.059 0.059 0.000 1.247 158 L HN 0.409 nan 8.230 nan 0.000 0.416 159 V N 3.955 123.903 119.914 0.057 0.000 2.378 159 V HA 0.496 4.616 4.120 0.001 0.000 0.288 159 V C -0.119 176.145 176.094 0.284 0.000 1.016 159 V CA -0.451 61.930 62.300 0.136 0.000 0.840 159 V CB 1.598 33.477 31.823 0.094 0.000 0.994 159 V HN 0.805 nan 8.190 nan 0.000 0.431 160 M N 5.954 125.651 119.600 0.162 0.000 2.268 160 M HA 0.679 5.160 4.480 0.001 0.000 0.344 160 M C -1.652 174.578 176.300 -0.118 0.000 1.106 160 M CA -0.810 54.507 55.300 0.028 0.000 1.010 160 M CB 1.665 34.239 32.600 -0.043 0.000 1.649 160 M HN 0.633 nan 8.290 nan 0.000 0.443 161 L N 5.346 126.300 121.223 -0.449 0.000 2.296 161 L HA 0.515 4.856 4.340 0.001 0.000 0.286 161 L C -0.808 175.775 176.870 -0.478 0.000 1.023 161 L CA -0.094 54.362 54.840 -0.639 0.000 0.812 161 L CB 1.593 42.833 42.059 -1.364 0.000 1.223 161 L HN 0.748 nan 8.230 nan 0.000 0.421 162 E N 2.642 122.663 120.200 -0.299 0.000 2.227 162 E HA 0.640 4.991 4.350 0.001 0.000 0.282 162 E C -0.644 175.838 176.600 -0.198 0.000 1.015 162 E CA -0.448 55.820 56.400 -0.220 0.000 0.823 162 E CB 1.625 31.255 29.700 -0.116 0.000 1.081 162 E HN 0.558 nan 8.360 nan 0.000 0.396 163 T N 1.748 116.172 114.554 -0.216 0.000 2.821 163 T HA 0.365 4.716 4.350 0.001 0.000 0.306 163 T C -1.495 173.064 174.700 -0.234 0.000 1.313 163 T CA -0.813 61.180 62.100 -0.178 0.000 1.012 163 T CB 1.217 69.966 68.868 -0.198 0.000 1.298 163 T HN 0.320 nan 8.240 nan 0.000 0.502 164 V N 5.560 125.326 119.914 -0.247 0.000 2.334 164 V HA 0.394 4.514 4.120 0.001 0.000 0.267 164 V C -1.967 174.109 176.094 -0.030 0.000 1.040 164 V CA -1.522 60.625 62.300 -0.255 0.000 0.866 164 V CB 0.945 32.573 31.823 -0.324 0.000 1.019 164 V HN 0.661 nan 8.190 nan 0.000 0.468 165 P HA 0.277 nan 4.420 nan 0.000 0.276 165 P C -0.405 176.988 177.300 0.155 0.000 1.264 165 P CA -0.108 63.089 63.100 0.161 0.000 0.769 165 P CB 0.590 32.401 31.700 0.184 0.000 0.840 166 R N 1.734 122.339 120.500 0.176 0.000 2.540 166 R HA 0.435 4.775 4.340 0.001 0.000 0.287 166 R C 0.360 176.724 176.300 0.107 0.000 0.980 166 R CA -0.739 55.427 56.100 0.110 0.000 0.966 166 R CB 1.215 31.560 30.300 0.076 0.000 1.106 166 R HN 0.392 nan 8.270 nan 0.000 0.480 167 S N 0.558 116.297 115.700 0.066 0.000 2.562 167 S HA 0.304 4.775 4.470 0.001 0.000 0.281 167 S C 1.128 175.746 174.600 0.032 0.000 1.333 167 S CA 0.911 59.138 58.200 0.044 0.000 1.052 167 S CB 1.196 64.410 63.200 0.024 0.000 0.884 167 S HN 0.921 nan 8.310 nan 0.000 0.506 168 G N 2.419 111.231 108.800 0.019 0.000 2.258 168 G HA2 -0.198 3.762 3.960 0.001 0.000 0.233 168 G HA3 -0.198 3.762 3.960 0.001 0.000 0.233 168 G C -0.171 174.736 174.900 0.011 0.000 1.006 168 G CA -0.249 44.855 45.100 0.008 0.000 0.620 168 G HN 0.649 nan 8.290 nan 0.000 0.511 169 E N 0.336 120.561 120.200 0.041 0.000 2.392 169 E HA 0.419 4.769 4.350 0.001 0.000 0.264 169 E C -0.175 176.446 176.600 0.035 0.000 1.024 169 E CA -0.016 56.386 56.400 0.004 0.000 0.903 169 E CB 1.748 31.467 29.700 0.031 0.000 0.963 169 E HN 0.167 nan 8.360 nan 0.000 0.432 170 V N 4.482 124.367 119.914 -0.049 0.000 2.334 170 V HA 0.193 4.314 4.120 0.001 0.000 0.281 170 V C -0.922 175.179 176.094 0.011 0.000 1.016 170 V CA -0.700 61.631 62.300 0.051 0.000 0.832 170 V CB 0.004 31.847 31.823 0.033 0.000 0.999 170 V HN 0.536 nan 8.190 nan 0.000 0.439 171 Y N 2.212 122.707 120.300 0.325 0.000 2.323 171 Y HA 0.606 5.157 4.550 0.001 0.000 0.331 171 Y C 0.834 177.013 175.900 0.464 0.000 1.092 171 Y CA -0.332 58.020 58.100 0.420 0.000 1.150 171 Y CB 1.954 40.684 38.460 0.450 0.000 1.200 171 Y HN 0.530 nan 8.280 nan 0.000 0.472 172 T N 2.605 117.516 114.554 0.596 0.000 2.879 172 T HA 0.217 4.568 4.350 0.001 0.000 0.290 172 T C -1.187 173.660 174.700 0.245 0.000 0.993 172 T CA -0.599 61.718 62.100 0.361 0.000 0.975 172 T CB 0.816 69.797 68.868 0.187 0.000 0.981 172 T HN 0.758 nan 8.240 nan 0.000 0.439 173 c N 4.317 122.813 118.600 -0.172 0.000 2.347 173 c HA 0.570 5.141 4.570 0.001 0.000 0.353 173 c C 0.069 174.032 174.090 -0.212 0.000 1.273 173 c CA -0.247 55.747 56.329 -0.559 0.000 1.861 173 c CB -0.376 41.583 42.510 -0.918 0.000 2.420 173 c HN 0.910 nan 8.230 nan 0.000 0.542 174 Q N 4.640 124.376 119.800 -0.106 0.000 2.325 174 Q HA 0.603 4.944 4.340 0.001 0.000 0.270 174 Q C -1.559 174.399 176.000 -0.070 0.000 1.020 174 Q CA -0.400 55.381 55.803 -0.036 0.000 0.785 174 Q CB 1.795 30.584 28.738 0.087 0.000 1.259 174 Q HN 0.707 nan 8.270 nan 0.000 0.452 175 V N 4.162 124.019 119.914 -0.095 0.000 2.417 175 V HA 0.376 4.497 4.120 0.001 0.000 0.291 175 V C -0.458 175.592 176.094 -0.073 0.000 1.024 175 V CA -0.570 61.660 62.300 -0.117 0.000 0.861 175 V CB 1.662 33.387 31.823 -0.164 0.000 0.985 175 V HN 0.757 nan 8.190 nan 0.000 0.436 176 E N 4.093 124.256 120.200 -0.062 0.000 2.171 176 E HA 0.519 4.869 4.350 0.001 0.000 0.271 176 E C -1.069 175.525 176.600 -0.011 0.000 0.916 176 E CA -0.529 55.852 56.400 -0.032 0.000 0.774 176 E CB 2.159 31.843 29.700 -0.026 0.000 1.128 176 E HN 0.737 nan 8.360 nan 0.000 0.403 177 H N 3.040 122.039 119.070 -0.117 0.000 3.046 177 H HA 0.163 4.720 4.556 0.001 0.000 0.363 177 H C -2.306 172.987 175.328 -0.059 0.000 1.203 177 H CA -1.912 54.060 56.048 -0.126 0.000 1.169 177 H CB 2.413 32.064 29.762 -0.185 0.000 1.851 177 H HN 0.185 nan 8.280 nan 0.000 0.546 178 P HA -0.173 nan 4.420 nan 0.000 0.220 178 P C 1.304 178.520 177.300 -0.139 0.000 1.144 178 P CA 1.861 64.767 63.100 -0.322 0.000 0.800 178 P CB 0.142 31.626 31.700 -0.359 0.000 0.772 179 S N -1.785 113.907 115.700 -0.013 0.000 2.515 179 S HA 0.018 4.488 4.470 0.001 0.000 0.231 179 S C 0.795 175.459 174.600 0.106 0.000 0.987 179 S CA 0.344 58.639 58.200 0.157 0.000 0.936 179 S CB -1.175 62.232 63.200 0.344 0.000 0.766 179 S HN 0.093 nan 8.310 nan 0.000 0.528 180 V N -2.199 117.760 119.914 0.075 0.000 2.735 180 V HA 0.565 4.685 4.120 0.001 0.000 0.310 180 V C 0.845 176.947 176.094 0.014 0.000 1.061 180 V CA -0.655 61.672 62.300 0.044 0.000 0.913 180 V CB 1.200 33.049 31.823 0.044 0.000 1.005 180 V HN 0.092 nan 8.190 nan 0.000 0.428 181 T N 2.517 117.075 114.554 0.008 0.000 2.737 181 T HA 0.015 4.365 4.350 0.001 0.000 0.265 181 T C 0.863 175.559 174.700 -0.007 0.000 1.038 181 T CA 1.866 63.965 62.100 -0.002 0.000 1.144 181 T CB -0.177 68.690 68.868 -0.001 0.000 0.866 181 T HN 1.093 nan 8.240 nan 0.000 0.434 182 S N 0.787 116.483 115.700 -0.007 0.000 2.600 182 S HA 0.643 5.113 4.470 0.001 0.000 0.300 182 S C -3.184 171.405 174.600 -0.018 0.000 1.087 182 S CA -1.906 56.285 58.200 -0.015 0.000 0.965 182 S CB 1.559 64.748 63.200 -0.018 0.000 1.089 182 S HN -0.085 nan 8.310 nan 0.000 0.496 183 P HA 0.207 nan 4.420 nan 0.000 0.267 183 P C -0.984 176.292 177.300 -0.039 0.000 1.200 183 P CA -0.140 62.938 63.100 -0.036 0.000 0.772 183 P CB 0.226 31.896 31.700 -0.050 0.000 0.855 184 L N 2.497 123.695 121.223 -0.043 0.000 2.292 184 L HA 0.465 4.805 4.340 0.001 0.000 0.284 184 L C 0.695 177.531 176.870 -0.058 0.000 1.065 184 L CA -0.171 54.643 54.840 -0.043 0.000 0.806 184 L CB 0.942 42.974 42.059 -0.044 0.000 1.175 184 L HN 0.451 nan 8.230 nan 0.000 0.431 185 T N 0.099 114.624 114.554 -0.048 0.000 2.893 185 T HA 0.713 5.064 4.350 0.001 0.000 0.293 185 T C -0.650 174.037 174.700 -0.021 0.000 1.027 185 T CA -0.752 61.317 62.100 -0.051 0.000 0.988 185 T CB 2.085 70.917 68.868 -0.061 0.000 1.043 185 T HN 0.160 nan 8.240 nan 0.000 0.461 186 V N 2.076 121.981 119.914 -0.014 0.000 2.531 186 V HA 0.544 4.664 4.120 0.001 0.000 0.301 186 V C -0.211 175.948 176.094 0.109 0.000 1.034 186 V CA -0.768 61.557 62.300 0.041 0.000 0.865 186 V CB 1.633 33.478 31.823 0.037 0.000 0.995 186 V HN 1.049 nan 8.190 nan 0.000 0.424 187 E N 3.067 123.355 120.200 0.148 0.000 2.179 187 E HA 0.433 4.784 4.350 0.001 0.000 0.275 187 E C -1.823 174.965 176.600 0.313 0.000 0.945 187 E CA -0.680 55.845 56.400 0.208 0.000 0.792 187 E CB 1.665 31.436 29.700 0.119 0.000 1.125 187 E HN 0.649 nan 8.360 nan 0.000 0.397 188 W N 4.793 126.219 121.300 0.210 0.000 2.683 188 W HA 0.377 5.038 4.660 0.001 0.000 0.329 188 W C -1.034 175.621 176.519 0.227 0.000 1.037 188 W CA -0.651 56.821 57.345 0.211 0.000 1.232 188 W CB 1.159 30.769 29.460 0.251 0.000 1.390 188 W HN 0.403 nan 8.180 nan 0.000 0.465 189 R N 4.941 125.178 120.500 -0.439 0.000 2.310 189 R HA 0.634 4.975 4.340 0.001 0.000 0.324 189 R C 0.288 176.196 176.300 -0.653 0.000 0.955 189 R CA -0.662 55.243 56.100 -0.325 0.000 0.830 189 R CB 1.439 31.620 30.300 -0.198 0.000 1.154 189 R HN 0.577 nan 8.270 nan 0.000 0.458 190 A N 0.000 122.681 122.820 -0.232 0.000 2.254 190 A HA 0.000 4.320 4.320 0.001 0.000 0.244 190 A CA 0.000 51.977 52.037 -0.101 0.000 0.836 190 A CB 0.000 19.180 19.000 0.299 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486