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 2h1t_1_B DATA FIRST_RESID 4 DATA SEQUENCE DRLYTWAGLW RSPSSSWEAL RLEDDQAESQ LRAPDERSGL PYQLDYRLRW DATA SEQUENCE DADWHLREAV FHVESETGVR KLHLLADGRG HWQDGDGEAL PAFDGCLDID DATA SEQUENCE IWPSPFTNTF PIRRLGLADG QRAEIRALYI EAPALEPRSX RQAYTRLDAS DATA SEQUENCE HYLYENLEGS AFKAVLLVDE QGLVIDYPGL FQRL 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.303 176.300 0.005 0.000 2.045 4 D CA 0.000 54.016 54.000 0.026 0.000 0.868 4 D CB 0.000 40.817 40.800 0.028 0.000 0.688 5 R N 1.578 122.094 120.500 0.027 0.000 2.349 5 R HA 0.595 4.936 4.340 0.000 0.000 0.299 5 R C -0.304 175.931 176.300 -0.110 0.000 1.027 5 R CA -0.667 55.389 56.100 -0.073 0.000 0.958 5 R CB 1.403 31.701 30.300 -0.002 0.000 1.047 5 R HN 0.392 nan 8.270 nan 0.000 0.468 6 L N 3.638 124.676 121.223 -0.308 0.000 2.317 6 L HA 0.479 4.819 4.340 0.000 0.000 0.281 6 L C -0.940 175.602 176.870 -0.547 0.000 1.024 6 L CA -0.784 53.908 54.840 -0.247 0.000 0.810 6 L CB 0.923 42.881 42.059 -0.168 0.000 1.240 6 L HN 0.469 nan 8.230 nan 0.000 0.427 7 Y N 0.398 120.565 120.300 -0.222 0.000 2.373 7 Y HA 0.438 4.988 4.550 0.000 0.000 0.336 7 Y C -0.060 175.501 175.900 -0.565 0.000 0.979 7 Y CA -0.686 57.108 58.100 -0.510 0.000 1.080 7 Y CB 2.531 40.575 38.460 -0.693 0.000 1.190 7 Y HN 0.382 nan 8.280 nan 0.000 0.446 8 T N 3.628 117.892 114.554 -0.484 0.000 2.848 8 T HA 0.378 4.728 4.350 0.000 0.000 0.285 8 T C -1.253 173.258 174.700 -0.314 0.000 0.995 8 T CA -0.765 61.181 62.100 -0.257 0.000 0.970 8 T CB 0.850 69.652 68.868 -0.110 0.000 0.976 8 T HN 0.437 nan 8.240 nan 0.000 0.441 9 W N 1.729 123.082 121.300 0.090 0.000 2.656 9 W HA 0.682 5.342 4.660 -0.000 0.000 0.327 9 W C -0.158 176.399 176.519 0.064 0.000 1.041 9 W CA -1.257 56.136 57.345 0.080 0.000 1.229 9 W CB 1.658 31.172 29.460 0.089 0.000 1.397 9 W HN 0.681 nan 8.180 nan 0.000 0.479 10 A N 1.724 124.697 122.820 0.256 0.000 2.305 10 A HA 0.731 5.051 4.320 0.000 0.000 0.322 10 A C 0.294 177.959 177.584 0.135 0.000 1.187 10 A CA -0.387 51.736 52.037 0.143 0.000 0.825 10 A CB 0.632 19.678 19.000 0.077 0.000 1.164 10 A HN 0.669 nan 8.150 nan 0.000 0.498 11 G N 0.221 109.045 108.800 0.040 0.000 2.483 11 G HA2 0.447 4.407 3.960 0.000 0.000 0.248 11 G HA3 0.447 4.407 3.960 0.000 0.000 0.248 11 G C 0.422 175.248 174.900 -0.123 0.000 1.248 11 G CA -0.449 44.627 45.100 -0.041 0.000 0.838 11 G HN 0.692 nan 8.290 nan 0.000 0.566 12 L N 0.986 122.212 121.223 0.004 0.000 2.575 12 L HA 0.205 4.545 4.340 0.000 0.000 0.228 12 L C 1.353 178.245 176.870 0.037 0.000 1.075 12 L CA -0.547 54.304 54.840 0.019 0.000 0.867 12 L CB -0.221 41.891 42.059 0.089 0.000 1.097 12 L HN 0.694 nan 8.230 nan 0.000 0.485 13 W N 1.770 123.084 121.300 0.024 0.000 2.123 13 W HA 0.365 5.025 4.660 -0.000 0.000 0.351 13 W C -0.324 176.208 176.519 0.022 0.000 1.292 13 W CA -0.276 57.080 57.345 0.018 0.000 1.263 13 W CB 0.208 29.674 29.460 0.010 0.000 1.165 13 W HN -0.079 nan 8.180 nan 0.000 0.590 14 R N 1.493 122.087 120.500 0.157 0.000 2.673 14 R HA 0.532 4.872 4.340 0.000 0.000 0.281 14 R C -1.276 175.120 176.300 0.160 0.000 0.991 14 R CA -0.999 55.095 56.100 -0.010 0.000 0.896 14 R CB 1.915 32.204 30.300 -0.017 0.000 1.201 14 R HN 0.604 nan 8.270 nan 0.000 0.457 15 S N 1.788 117.542 115.700 0.091 0.000 2.536 15 S HA 0.619 5.089 4.470 0.000 0.000 0.271 15 S C -2.642 171.997 174.600 0.065 0.000 1.134 15 S CA -1.158 57.132 58.200 0.150 0.000 0.897 15 S CB 1.249 64.634 63.200 0.308 0.000 1.094 15 S HN 0.327 nan 8.310 nan 0.000 0.473 16 P HA 0.340 nan 4.420 nan 0.000 0.267 16 P C -0.830 176.491 177.300 0.034 0.000 1.205 16 P CA -0.084 63.038 63.100 0.036 0.000 0.765 16 P CB 0.661 32.382 31.700 0.035 0.000 0.828 17 S N 0.778 116.492 115.700 0.022 0.000 2.671 17 S HA 0.823 5.293 4.470 0.000 0.000 0.277 17 S C -0.653 173.956 174.600 0.016 0.000 1.165 17 S CA -0.580 57.632 58.200 0.020 0.000 0.822 17 S CB 2.034 65.242 63.200 0.015 0.000 1.150 17 S HN 0.455 nan 8.310 nan 0.000 0.479 18 S N -0.220 115.488 115.700 0.015 0.000 2.843 18 S HA 0.779 5.249 4.470 0.000 0.000 0.301 18 S C -0.995 173.614 174.600 0.016 0.000 1.206 18 S CA -0.103 58.102 58.200 0.009 0.000 0.875 18 S CB 0.915 64.115 63.200 -0.001 0.000 1.248 18 S HN 1.584 nan 8.310 nan 0.000 0.555 19 S N 0.633 116.346 115.700 0.022 0.000 2.610 19 S HA 0.664 5.134 4.470 0.000 0.000 0.273 19 S C -1.204 173.517 174.600 0.201 0.000 1.274 19 S CA -0.443 57.791 58.200 0.057 0.000 1.023 19 S CB 0.835 64.057 63.200 0.037 0.000 0.962 19 S HN 0.708 nan 8.310 nan 0.000 0.523 20 W N 2.004 123.291 121.300 -0.022 0.000 2.900 20 W HA 0.601 5.261 4.660 -0.000 0.000 0.336 20 W C -1.330 175.185 176.519 -0.006 0.000 1.064 20 W CA -0.912 56.432 57.345 -0.001 0.000 1.237 20 W CB 1.044 30.498 29.460 -0.009 0.000 1.391 20 W HN 0.919 nan 8.180 nan 0.000 0.468 21 E N 4.270 124.347 120.200 -0.205 0.000 2.224 21 E HA 0.724 5.074 4.350 0.000 0.000 0.265 21 E C -1.373 175.021 176.600 -0.344 0.000 0.878 21 E CA -0.771 55.425 56.400 -0.340 0.000 0.759 21 E CB 1.678 31.300 29.700 -0.130 0.000 1.164 21 E HN 0.534 nan 8.360 nan 0.000 0.414 22 A N 5.488 128.031 122.820 -0.461 0.000 2.310 22 A HA 0.518 4.838 4.320 0.000 0.000 0.304 22 A C -1.391 176.026 177.584 -0.277 0.000 1.231 22 A CA -0.629 51.234 52.037 -0.290 0.000 0.799 22 A CB 0.455 19.265 19.000 -0.317 0.000 1.162 22 A HN 0.642 nan 8.150 nan 0.000 0.486 23 L N 3.153 124.237 121.223 -0.231 0.000 2.346 23 L HA 0.687 5.027 4.340 0.000 0.000 0.276 23 L C -0.413 176.321 176.870 -0.227 0.000 1.006 23 L CA -0.638 54.022 54.840 -0.301 0.000 0.817 23 L CB 1.436 43.261 42.059 -0.389 0.000 1.272 23 L HN 0.696 nan 8.230 nan 0.000 0.421 24 R N 5.120 125.480 120.500 -0.233 0.000 2.295 24 R HA 0.490 4.830 4.340 0.000 0.000 0.324 24 R C -1.368 174.847 176.300 -0.142 0.000 0.968 24 R CA -0.880 55.127 56.100 -0.154 0.000 0.837 24 R CB 1.855 32.075 30.300 -0.134 0.000 1.133 24 R HN 0.434 nan 8.270 nan 0.000 0.450 25 L N 2.356 123.534 121.223 -0.075 0.000 2.322 25 L HA 0.411 4.751 4.340 0.000 0.000 0.281 25 L C -0.328 176.566 176.870 0.040 0.000 1.014 25 L CA -0.049 54.796 54.840 0.009 0.000 0.815 25 L CB 1.518 43.617 42.059 0.067 0.000 1.247 25 L HN 0.584 nan 8.230 nan 0.000 0.421 26 E N 1.976 122.208 120.200 0.053 0.000 2.370 26 E HA 0.258 4.608 4.350 0.000 0.000 0.259 26 E C -0.361 176.274 176.600 0.058 0.000 0.947 26 E CA -0.751 55.655 56.400 0.010 0.000 0.809 26 E CB 1.029 30.679 29.700 -0.083 0.000 1.300 26 E HN 0.566 nan 8.360 nan 0.000 0.419 27 D N 0.917 121.321 120.400 0.006 0.000 2.182 27 D HA -0.153 4.487 4.640 0.000 0.000 0.201 27 D C 0.800 177.037 176.300 -0.106 0.000 0.986 27 D CA 1.478 55.502 54.000 0.040 0.000 0.847 27 D CB -0.023 40.783 40.800 0.009 0.000 0.942 27 D HN 0.426 nan 8.370 nan 0.000 0.467 28 D N -1.124 118.997 120.400 -0.464 0.000 2.527 28 D HA -0.004 4.636 4.640 0.000 0.000 0.224 28 D C 0.216 175.415 176.300 -1.835 0.000 1.217 28 D CA -0.113 53.214 54.000 -1.123 0.000 0.819 28 D CB 0.040 40.446 40.800 -0.656 0.000 1.061 28 D HN 0.351 nan 8.370 nan 0.000 0.515 29 Q N -1.018 117.942 119.800 -1.400 0.000 2.633 29 Q HA 0.711 5.051 4.340 0.000 0.000 0.289 29 Q C -2.021 173.827 176.000 -0.253 0.000 0.940 29 Q CA -1.346 53.854 55.803 -1.004 0.000 0.785 29 Q CB 1.629 30.065 28.738 -0.503 0.000 1.467 29 Q HN 0.031 nan 8.270 nan 0.000 0.401 30 A N 0.738 123.598 122.820 0.067 0.000 2.486 30 A HA 0.707 5.027 4.320 0.000 0.000 0.300 30 A C -1.648 175.870 177.584 -0.109 0.000 1.048 30 A CA -0.522 51.542 52.037 0.044 0.000 0.696 30 A CB 2.297 21.340 19.000 0.071 0.000 1.278 30 A HN 0.729 nan 8.150 nan 0.000 0.405 31 E N 0.832 120.886 120.200 -0.243 0.000 2.234 31 E HA 0.626 4.976 4.350 0.000 0.000 0.266 31 E C -1.179 175.153 176.600 -0.445 0.000 0.877 31 E CA -0.271 55.934 56.400 -0.325 0.000 0.758 31 E CB 1.700 31.264 29.700 -0.227 0.000 1.170 31 E HN 0.605 nan 8.360 nan 0.000 0.415 32 S N 3.155 118.460 115.700 -0.659 0.000 2.549 32 S HA 0.360 4.830 4.470 0.000 0.000 0.280 32 S C -1.573 172.728 174.600 -0.498 0.000 1.109 32 S CA -0.633 57.156 58.200 -0.685 0.000 0.905 32 S CB 1.666 64.205 63.200 -1.101 0.000 1.081 32 S HN 0.570 nan 8.310 nan 0.000 0.477 33 Q N 3.261 122.836 119.800 -0.375 0.000 2.325 33 Q HA 0.671 5.011 4.340 0.000 0.000 0.270 33 Q C -1.791 174.008 176.000 -0.335 0.000 1.020 33 Q CA -0.575 55.053 55.803 -0.292 0.000 0.785 33 Q CB 1.456 30.011 28.738 -0.305 0.000 1.259 33 Q HN 0.722 nan 8.270 nan 0.000 0.452 34 L N 4.214 125.328 121.223 -0.182 0.000 2.376 34 L HA 0.660 5.000 4.340 0.000 0.000 0.275 34 L C -1.434 175.359 176.870 -0.129 0.000 0.987 34 L CA -0.507 54.246 54.840 -0.146 0.000 0.828 34 L CB 1.379 43.467 42.059 0.048 0.000 1.249 34 L HN 0.668 nan 8.230 nan 0.000 0.409 35 R N 4.254 124.641 120.500 -0.187 0.000 2.514 35 R HA 0.919 5.259 4.340 0.000 0.000 0.301 35 R C -1.070 175.101 176.300 -0.214 0.000 0.962 35 R CA -0.487 55.517 56.100 -0.160 0.000 0.882 35 R CB 2.063 32.353 30.300 -0.017 0.000 1.143 35 R HN 0.720 nan 8.270 nan 0.000 0.452 36 A N 3.325 125.841 122.820 -0.506 0.000 2.601 36 A HA 0.620 4.940 4.320 0.000 0.000 0.291 36 A C -2.868 174.352 177.584 -0.607 0.000 1.075 36 A CA -1.546 50.192 52.037 -0.499 0.000 0.671 36 A CB 1.754 20.480 19.000 -0.456 0.000 1.277 36 A HN 0.473 nan 8.150 nan 0.000 0.417 37 P HA 0.222 nan 4.420 nan 0.000 0.284 37 P C -1.103 176.289 177.300 0.153 0.000 1.253 37 P CA -0.045 63.015 63.100 -0.067 0.000 0.800 37 P CB 0.865 32.559 31.700 -0.010 0.000 0.961 38 D N 2.083 122.650 120.400 0.279 0.000 2.417 38 D HA -0.023 4.617 4.640 0.000 0.000 0.250 38 D C 0.636 177.034 176.300 0.162 0.000 1.166 38 D CA 0.288 54.469 54.000 0.302 0.000 0.881 38 D CB 0.623 41.556 40.800 0.222 0.000 1.164 38 D HN 0.302 nan 8.370 nan 0.000 0.467 39 E N 2.475 122.774 120.200 0.164 0.000 2.481 39 E HA -0.020 4.330 4.350 0.000 0.000 0.195 39 E C 1.411 178.048 176.600 0.061 0.000 1.047 39 E CA 0.355 56.823 56.400 0.113 0.000 0.867 39 E CB 0.617 30.398 29.700 0.134 0.000 0.858 39 E HN 0.387 nan 8.360 nan 0.000 0.513 40 R N -0.509 120.022 120.500 0.052 0.000 2.164 40 R HA 0.053 4.393 4.340 0.000 0.000 0.198 40 R C 2.366 178.677 176.300 0.020 0.000 1.028 40 R CA 1.037 57.152 56.100 0.026 0.000 1.083 40 R CB 0.210 30.520 30.300 0.016 0.000 1.026 40 R HN 0.065 nan 8.270 nan 0.000 0.514 41 S N -0.776 114.941 115.700 0.028 0.000 2.501 41 S HA 0.107 4.577 4.470 0.000 0.000 0.220 41 S C 1.549 176.149 174.600 -0.001 0.000 0.997 41 S CA 0.633 58.843 58.200 0.015 0.000 0.919 41 S CB 0.667 63.881 63.200 0.023 0.000 0.778 41 S HN 0.482 nan 8.310 nan 0.000 0.523 42 G N 0.829 109.630 108.800 0.003 0.000 2.184 42 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 42 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 42 G C -0.053 174.815 174.900 -0.053 0.000 0.975 42 G CA 0.603 45.682 45.100 -0.035 0.000 0.642 42 G HN 0.562 nan 8.290 nan 0.000 0.536 43 L N 1.503 122.722 121.223 -0.006 0.000 2.334 43 L HA 0.543 4.883 4.340 0.000 0.000 0.275 43 L C -1.773 175.122 176.870 0.042 0.000 1.036 43 L CA -2.424 52.414 54.840 -0.004 0.000 0.807 43 L CB 1.708 43.778 42.059 0.017 0.000 1.231 43 L HN -0.084 nan 8.230 nan 0.000 0.438 44 P HA 0.228 nan 4.420 nan 0.000 0.277 44 P C -1.647 175.704 177.300 0.085 0.000 1.240 44 P CA -0.080 63.017 63.100 -0.006 0.000 0.798 44 P CB 0.693 32.383 31.700 -0.018 0.000 0.979 45 Y N -1.631 118.691 120.300 0.036 0.000 2.605 45 Y HA 0.711 5.261 4.550 -0.000 0.000 0.343 45 Y C -0.842 175.083 175.900 0.041 0.000 1.036 45 Y CA -1.441 56.680 58.100 0.035 0.000 1.065 45 Y CB 1.351 39.826 38.460 0.025 0.000 1.288 45 Y HN 0.385 nan 8.280 nan 0.000 0.481 46 Q N 2.061 122.015 119.800 0.256 0.000 2.321 46 Q HA 0.600 4.940 4.340 0.000 0.000 0.270 46 Q C -2.329 173.836 176.000 0.274 0.000 1.032 46 Q CA -1.100 54.805 55.803 0.170 0.000 0.784 46 Q CB 2.196 30.994 28.738 0.099 0.000 1.264 46 Q HN 0.862 nan 8.270 nan 0.000 0.448 47 L N 3.505 124.887 121.223 0.265 0.000 2.305 47 L HA 0.554 4.894 4.340 0.000 0.000 0.284 47 L C -1.624 175.374 176.870 0.213 0.000 1.013 47 L CA 0.117 55.127 54.840 0.284 0.000 0.819 47 L CB 1.811 44.079 42.059 0.348 0.000 1.227 47 L HN 0.644 nan 8.230 nan 0.000 0.417 48 D N 3.955 124.482 120.400 0.212 0.000 2.192 48 D HA 0.581 5.221 4.640 0.000 0.000 0.246 48 D C -1.394 175.004 176.300 0.164 0.000 1.042 48 D CA 0.343 54.397 54.000 0.091 0.000 0.847 48 D CB 1.249 42.062 40.800 0.023 0.000 1.186 48 D HN 0.502 nan 8.370 nan 0.000 0.461 49 Y N -0.783 119.474 120.300 -0.071 0.000 2.597 49 Y HA 0.680 5.230 4.550 0.000 0.000 0.340 49 Y C -1.366 174.413 175.900 -0.200 0.000 1.097 49 Y CA -1.436 56.544 58.100 -0.200 0.000 1.037 49 Y CB 1.476 39.745 38.460 -0.319 0.000 1.305 49 Y HN 0.241 nan 8.280 nan 0.000 0.463 50 R N 2.829 123.276 120.500 -0.088 0.000 2.574 50 R HA 0.708 5.048 4.340 0.000 0.000 0.288 50 R C -2.194 174.127 176.300 0.036 0.000 1.004 50 R CA -0.665 55.392 56.100 -0.072 0.000 0.895 50 R CB 1.531 31.762 30.300 -0.115 0.000 1.191 50 R HN 0.934 nan 8.270 nan 0.000 0.444 51 L N 3.778 125.120 121.223 0.198 0.000 2.346 51 L HA 0.648 4.988 4.340 0.000 0.000 0.274 51 L C -0.320 176.695 176.870 0.241 0.000 1.007 51 L CA -0.987 54.043 54.840 0.317 0.000 0.818 51 L CB 2.123 44.555 42.059 0.620 0.000 1.284 51 L HN 0.562 nan 8.230 nan 0.000 0.424 52 R N 2.181 122.771 120.500 0.151 0.000 2.628 52 R HA 0.561 4.901 4.340 0.000 0.000 0.288 52 R C -1.909 174.432 176.300 0.070 0.000 0.980 52 R CA -0.575 55.461 56.100 -0.106 0.000 0.891 52 R CB 1.928 32.129 30.300 -0.165 0.000 1.188 52 R HN 0.626 nan 8.270 nan 0.000 0.450 53 W N 2.737 124.014 121.300 -0.039 0.000 2.962 53 W HA 0.457 5.117 4.660 0.000 0.000 0.341 53 W C -0.940 175.498 176.519 -0.135 0.000 1.155 53 W CA -1.099 56.208 57.345 -0.064 0.000 1.165 53 W CB 0.320 29.779 29.460 -0.001 0.000 1.435 53 W HN 0.571 nan 8.180 nan 0.000 0.546 54 D N 0.677 121.149 120.400 0.120 0.000 2.433 54 D HA 0.379 5.019 4.640 0.000 0.000 0.255 54 D C 1.195 177.523 176.300 0.047 0.000 1.226 54 D CA -0.131 53.876 54.000 0.012 0.000 1.015 54 D CB 0.549 41.345 40.800 -0.007 0.000 1.091 54 D HN 0.632 nan 8.370 nan 0.000 0.527 55 A N -0.506 122.319 122.820 0.008 0.000 2.172 55 A HA -0.097 4.223 4.320 0.000 0.000 0.216 55 A C 1.156 178.838 177.584 0.163 0.000 1.154 55 A CA 0.917 52.984 52.037 0.050 0.000 0.701 55 A CB -0.471 18.551 19.000 0.037 0.000 0.789 55 A HN 0.512 nan 8.150 nan 0.000 0.465 56 D N -2.624 117.867 120.400 0.152 0.000 2.328 56 D HA 0.100 4.740 4.640 0.000 0.000 0.221 56 D C -0.386 176.251 176.300 0.561 0.000 1.072 56 D CA 0.009 54.170 54.000 0.268 0.000 0.850 56 D CB -0.241 40.562 40.800 0.006 0.000 0.922 56 D HN 0.554 nan 8.370 nan 0.000 0.516 57 W N 0.891 122.377 121.300 0.310 0.000 4.141 57 W HA -0.226 4.434 4.660 0.000 0.000 0.336 57 W C 0.079 176.810 176.519 0.353 0.000 1.258 57 W CA 0.099 57.601 57.345 0.262 0.000 0.747 57 W CB -2.915 26.553 29.460 0.014 0.000 2.338 57 W HN 0.253 nan 8.180 nan 0.000 1.410 58 H N 0.927 120.157 119.070 0.267 0.000 2.620 58 H HA 0.232 4.788 4.556 0.000 0.000 0.313 58 H C 0.750 176.161 175.328 0.139 0.000 1.075 58 H CA -1.180 54.961 56.048 0.155 0.000 1.397 58 H CB 1.108 30.918 29.762 0.079 0.000 1.446 58 H HN -0.169 nan 8.280 nan 0.000 0.493 59 L N 3.825 125.127 121.223 0.132 0.000 2.499 59 L HA -0.066 4.274 4.340 0.000 0.000 0.273 59 L C 0.715 177.575 176.870 -0.017 0.000 1.195 59 L CA 0.504 55.377 54.840 0.056 0.000 0.882 59 L CB 0.568 42.597 42.059 -0.049 0.000 1.133 59 L HN 0.733 nan 8.230 nan 0.000 0.483 60 R N 2.950 123.461 120.500 0.018 0.000 2.310 60 R HA 0.281 4.621 4.340 0.000 0.000 0.199 60 R C -0.122 176.158 176.300 -0.033 0.000 0.891 60 R CA 0.171 56.237 56.100 -0.056 0.000 1.060 60 R CB 0.628 30.910 30.300 -0.031 0.000 1.188 60 R HN 0.717 nan 8.270 nan 0.000 0.607 61 E N -0.441 119.787 120.200 0.047 0.000 2.372 61 E HA 0.636 4.986 4.350 0.000 0.000 0.279 61 E C -1.953 174.741 176.600 0.157 0.000 0.946 61 E CA -0.619 55.850 56.400 0.116 0.000 0.769 61 E CB 2.309 32.068 29.700 0.098 0.000 1.230 61 E HN 0.088 nan 8.360 nan 0.000 0.442 62 A N 2.606 125.564 122.820 0.230 0.000 2.459 62 A HA 0.641 4.961 4.320 0.000 0.000 0.296 62 A C -1.625 176.022 177.584 0.105 0.000 1.039 62 A CA -0.536 51.573 52.037 0.120 0.000 0.698 62 A CB 1.595 20.738 19.000 0.238 0.000 1.261 62 A HN 0.287 nan 8.150 nan 0.000 0.405 63 V N 2.177 121.985 119.914 -0.177 0.000 2.656 63 V HA 0.726 4.846 4.120 0.000 0.000 0.307 63 V C -1.222 174.720 176.094 -0.253 0.000 1.051 63 V CA -0.380 61.848 62.300 -0.120 0.000 0.893 63 V CB 1.438 33.136 31.823 -0.209 0.000 0.999 63 V HN 0.746 nan 8.190 nan 0.000 0.426 64 F N 2.761 122.775 119.950 0.107 0.000 2.565 64 F HA 0.604 5.131 4.527 0.000 0.000 0.313 64 F C -0.169 175.720 175.800 0.149 0.000 1.091 64 F CA -0.532 57.549 58.000 0.135 0.000 0.915 64 F CB 1.865 40.907 39.000 0.070 0.000 1.208 64 F HN 0.517 nan 8.300 nan 0.000 0.453 65 H N 2.330 121.530 119.070 0.217 0.000 3.018 65 H HA 0.585 5.141 4.556 0.000 0.000 0.334 65 H C -1.978 173.425 175.328 0.126 0.000 0.983 65 H CA -0.387 55.738 56.048 0.128 0.000 1.363 65 H CB 2.033 31.836 29.762 0.069 0.000 1.668 65 H HN 0.607 nan 8.280 nan 0.000 0.513 66 V N 5.456 125.301 119.914 -0.115 0.000 2.555 66 V HA 0.405 4.525 4.120 0.000 0.000 0.302 66 V C -0.762 175.257 176.094 -0.125 0.000 1.038 66 V CA -0.434 61.848 62.300 -0.030 0.000 0.887 66 V CB 1.868 33.662 31.823 -0.048 0.000 0.991 66 V HN 0.822 nan 8.190 nan 0.000 0.434 67 E N 4.543 124.760 120.200 0.029 0.000 2.187 67 E HA 0.688 5.039 4.350 0.000 0.000 0.268 67 E C -0.864 175.795 176.600 0.097 0.000 0.896 67 E CA -0.430 55.994 56.400 0.041 0.000 0.766 67 E CB 2.089 31.851 29.700 0.103 0.000 1.142 67 E HN 0.877 nan 8.360 nan 0.000 0.408 68 S N 1.099 116.835 115.700 0.061 0.000 2.752 68 S HA 0.185 4.655 4.470 0.000 0.000 0.284 68 S C 0.725 175.357 174.600 0.052 0.000 1.189 68 S CA -0.814 57.438 58.200 0.087 0.000 0.835 68 S CB 1.576 64.819 63.200 0.070 0.000 1.192 68 S HN 0.525 nan 8.310 nan 0.000 0.506 69 E N 0.908 121.140 120.200 0.054 0.000 2.204 69 E HA -0.143 4.207 4.350 0.000 0.000 0.195 69 E C 1.704 178.311 176.600 0.012 0.000 0.990 69 E CA 2.100 58.520 56.400 0.034 0.000 0.821 69 E CB -0.666 29.055 29.700 0.035 0.000 0.750 69 E HN 0.847 nan 8.360 nan 0.000 0.477 70 T N -2.775 111.782 114.554 0.004 0.000 3.085 70 T HA 0.298 4.648 4.350 0.000 0.000 0.263 70 T C 1.045 175.734 174.700 -0.020 0.000 1.127 70 T CA 0.726 62.818 62.100 -0.013 0.000 1.103 70 T CB 0.256 69.110 68.868 -0.023 0.000 0.921 70 T HN 0.349 nan 8.240 nan 0.000 0.510 71 G N 0.097 108.887 108.800 -0.016 0.000 2.298 71 G HA2 0.204 4.164 3.960 0.000 0.000 0.309 71 G HA3 0.204 4.164 3.960 0.000 0.000 0.309 71 G C -1.371 173.503 174.900 -0.043 0.000 1.279 71 G CA -0.535 44.552 45.100 -0.023 0.000 1.042 71 G HN 0.451 nan 8.290 nan 0.000 0.480 72 V N 1.660 121.537 119.914 -0.062 0.000 2.439 72 V HA 0.801 4.921 4.120 0.000 0.000 0.282 72 V C 0.446 176.457 176.094 -0.139 0.000 1.039 72 V CA -0.572 61.646 62.300 -0.137 0.000 0.913 72 V CB 1.503 33.250 31.823 -0.128 0.000 0.983 72 V HN 0.845 nan 8.190 nan 0.000 0.460 73 R N 3.971 124.358 120.500 -0.187 0.000 2.628 73 R HA 0.594 4.935 4.340 0.000 0.000 0.288 73 R C -1.262 174.965 176.300 -0.121 0.000 0.980 73 R CA -0.678 55.348 56.100 -0.123 0.000 0.891 73 R CB 2.156 32.394 30.300 -0.104 0.000 1.188 73 R HN 0.765 nan 8.270 nan 0.000 0.450 74 K N 2.687 123.065 120.400 -0.036 0.000 2.385 74 K HA 0.570 4.890 4.320 0.000 0.000 0.248 74 K C -1.243 175.413 176.600 0.093 0.000 0.955 74 K CA -1.037 55.281 56.287 0.052 0.000 0.816 74 K CB 2.152 34.705 32.500 0.088 0.000 1.250 74 K HN 0.269 nan 8.250 nan 0.000 0.434 75 L N 1.222 122.558 121.223 0.187 0.000 2.493 75 L HA 0.370 4.710 4.340 0.000 0.000 0.265 75 L C -1.788 175.319 176.870 0.395 0.000 0.954 75 L CA -0.175 54.795 54.840 0.217 0.000 0.844 75 L CB 1.871 43.964 42.059 0.055 0.000 1.302 75 L HN 0.803 nan 8.230 nan 0.000 0.405 76 H N 5.453 124.657 119.070 0.224 0.000 2.906 76 H HA 0.651 5.207 4.556 0.000 0.000 0.324 76 H C -1.699 173.770 175.328 0.234 0.000 0.973 76 H CA -0.788 55.393 56.048 0.222 0.000 1.321 76 H CB 1.222 31.073 29.762 0.149 0.000 1.535 76 H HN 0.644 nan 8.280 nan 0.000 0.518 77 L N 6.241 127.764 121.223 0.500 0.000 2.346 77 L HA 0.462 4.802 4.340 0.000 0.000 0.274 77 L C -0.882 176.178 176.870 0.315 0.000 1.007 77 L CA -0.880 54.205 54.840 0.409 0.000 0.818 77 L CB 2.211 44.601 42.059 0.551 0.000 1.284 77 L HN 0.472 nan 8.230 nan 0.000 0.424 78 L N 2.527 123.874 121.223 0.206 0.000 2.365 78 L HA 0.861 5.201 4.340 0.000 0.000 0.273 78 L C -0.366 176.456 176.870 -0.081 0.000 1.000 78 L CA -0.483 54.387 54.840 0.050 0.000 0.819 78 L CB 2.055 44.100 42.059 -0.023 0.000 1.284 78 L HN 0.698 nan 8.230 nan 0.000 0.418 79 A N 0.754 123.365 122.820 -0.348 0.000 2.414 79 A HA 0.511 4.831 4.320 0.000 0.000 0.306 79 A C -0.083 177.274 177.584 -0.379 0.000 1.054 79 A CA -0.573 51.021 52.037 -0.738 0.000 0.724 79 A CB 1.226 19.285 19.000 -1.568 0.000 1.267 79 A HN 0.809 nan 8.150 nan 0.000 0.418 80 D N 0.810 121.036 120.400 -0.289 0.000 2.349 80 D HA 0.196 4.836 4.640 0.000 0.000 0.224 80 D C 1.156 177.403 176.300 -0.090 0.000 1.029 80 D CA 1.045 54.974 54.000 -0.118 0.000 0.879 80 D CB -0.083 40.719 40.800 0.003 0.000 0.906 80 D HN 1.634 nan 8.370 nan 0.000 0.528 81 G N 0.829 109.546 108.800 -0.139 0.000 2.184 81 G HA2 -0.353 3.607 3.960 0.000 0.000 0.264 81 G HA3 -0.353 3.607 3.960 0.000 0.000 0.264 81 G C 0.948 175.918 174.900 0.117 0.000 0.975 81 G CA 0.255 45.378 45.100 0.038 0.000 0.642 81 G HN 0.486 nan 8.290 nan 0.000 0.536 82 R N -0.572 119.912 120.500 -0.027 0.000 2.600 82 R HA 0.454 4.795 4.340 0.000 0.000 0.392 82 R C 1.521 177.619 176.300 -0.337 0.000 1.032 82 R CA 0.368 56.438 56.100 -0.051 0.000 1.139 82 R CB 0.731 31.068 30.300 0.061 0.000 1.400 82 R HN 1.228 nan 8.270 nan 0.000 0.566 83 G N 1.293 109.914 108.800 -0.298 0.000 2.132 83 G HA2 -0.258 3.703 3.960 0.000 0.000 0.234 83 G HA3 -0.258 3.703 3.960 0.000 0.000 0.234 83 G C -0.516 174.234 174.900 -0.249 0.000 0.989 83 G CA -0.183 44.797 45.100 -0.199 0.000 0.676 83 G HN 0.516 nan 8.290 nan 0.000 0.522 84 H N -1.499 117.565 119.070 -0.010 0.000 2.539 84 H HA 0.600 5.156 4.556 0.000 0.000 0.332 84 H C -0.580 174.694 175.328 -0.091 0.000 1.031 84 H CA -0.767 55.315 56.048 0.056 0.000 1.206 84 H CB 0.817 30.591 29.762 0.020 0.000 1.446 84 H HN 0.298 nan 8.280 nan 0.000 0.496 85 W N 1.930 123.331 121.300 0.169 0.000 2.627 85 W HA 0.529 5.190 4.660 0.001 0.000 0.339 85 W C -0.441 176.132 176.519 0.091 0.000 1.058 85 W CA -0.567 56.866 57.345 0.146 0.000 1.223 85 W CB 1.474 31.077 29.460 0.238 0.000 1.389 85 W HN 0.489 nan 8.180 nan 0.000 0.541 86 Q N 1.216 121.188 119.800 0.286 0.000 2.456 86 Q HA 0.247 4.587 4.340 0.000 0.000 0.283 86 Q C -0.596 175.498 176.000 0.156 0.000 1.084 86 Q CA -1.106 54.793 55.803 0.159 0.000 0.801 86 Q CB 2.490 31.267 28.738 0.064 0.000 1.434 86 Q HN 0.522 nan 8.270 nan 0.000 0.419 87 D N -0.519 119.935 120.400 0.090 0.000 2.414 87 D HA 0.089 4.729 4.640 0.000 0.000 0.251 87 D C 1.047 177.303 176.300 -0.072 0.000 1.252 87 D CA -0.136 53.897 54.000 0.055 0.000 0.999 87 D CB 0.165 41.001 40.800 0.060 0.000 1.093 87 D HN 0.620 nan 8.370 nan 0.000 0.515 88 G N -1.177 107.532 108.800 -0.152 0.000 2.470 88 G HA2 -0.189 3.772 3.960 0.000 0.000 0.220 88 G HA3 -0.189 3.772 3.960 0.000 0.000 0.220 88 G C 0.730 175.553 174.900 -0.129 0.000 1.121 88 G CA 0.415 45.295 45.100 -0.367 0.000 0.766 88 G HN 0.525 nan 8.290 nan 0.000 0.553 89 D N -0.060 120.313 120.400 -0.044 0.000 2.349 89 D HA 0.190 4.830 4.640 0.000 0.000 0.214 89 D C 1.931 178.220 176.300 -0.018 0.000 1.063 89 D CA 0.739 54.730 54.000 -0.014 0.000 0.847 89 D CB 0.302 41.106 40.800 0.007 0.000 0.933 89 D HN 0.359 nan 8.370 nan 0.000 0.513 90 G N 1.120 109.903 108.800 -0.028 0.000 2.176 90 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 90 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 90 G C 0.269 175.167 174.900 -0.003 0.000 0.979 90 G CA 0.061 45.151 45.100 -0.017 0.000 0.641 90 G HN 0.274 nan 8.290 nan 0.000 0.530 91 E N 0.128 120.328 120.200 0.000 0.000 2.344 91 E HA 0.586 4.936 4.350 0.000 0.000 0.270 91 E C 0.803 177.409 176.600 0.009 0.000 1.021 91 E CA 0.053 56.453 56.400 0.000 0.000 0.887 91 E CB 1.357 31.055 29.700 -0.003 0.000 0.997 91 E HN 1.554 nan 8.360 nan 0.000 0.429 92 A N 2.592 125.414 122.820 0.004 0.000 2.407 92 A HA 0.472 4.792 4.320 0.000 0.000 0.248 92 A C 0.080 177.652 177.584 -0.019 0.000 1.082 92 A CA -0.334 51.714 52.037 0.018 0.000 0.785 92 A CB 0.096 19.104 19.000 0.013 0.000 1.020 92 A HN 0.700 nan 8.150 nan 0.000 0.489 93 L N 4.104 125.317 121.223 -0.017 0.000 2.502 93 L HA 0.284 4.624 4.340 0.000 0.000 0.247 93 L C -1.476 175.261 176.870 -0.220 0.000 1.180 93 L CA -1.322 53.389 54.840 -0.215 0.000 0.956 93 L CB 1.592 43.464 42.059 -0.312 0.000 1.282 93 L HN 0.619 nan 8.230 nan 0.000 0.470 94 P HA -0.189 nan 4.420 nan 0.000 0.221 94 P C 1.347 178.585 177.300 -0.104 0.000 1.145 94 P CA 0.963 64.028 63.100 -0.059 0.000 0.795 94 P CB 0.460 32.136 31.700 -0.039 0.000 0.775 95 A N -0.631 122.016 122.820 -0.288 0.000 2.070 95 A HA -0.106 4.214 4.320 0.000 0.000 0.220 95 A C 1.354 178.945 177.584 0.011 0.000 1.159 95 A CA 1.042 52.951 52.037 -0.213 0.000 0.656 95 A CB -1.253 17.555 19.000 -0.319 0.000 0.800 95 A HN 0.107 nan 8.150 nan 0.000 0.453 96 F N 0.447 120.349 119.950 -0.081 0.000 2.641 96 F HA 0.241 4.768 4.527 0.000 0.000 0.302 96 F C -0.159 175.615 175.800 -0.043 0.000 1.098 96 F CA -1.853 56.015 58.000 -0.220 0.000 1.318 96 F CB -0.805 37.827 39.000 -0.612 0.000 1.035 96 F HN -0.011 nan 8.300 nan 0.000 0.551 97 D N 0.629 121.151 120.400 0.204 0.000 2.533 97 D HA 0.322 4.962 4.640 0.000 0.000 0.236 97 D C 1.537 177.942 176.300 0.176 0.000 1.137 97 D CA 1.689 55.822 54.000 0.222 0.000 0.867 97 D CB 0.753 41.648 40.800 0.158 0.000 1.170 97 D HN 0.475 nan 8.370 nan 0.000 0.474 98 G N 1.851 110.751 108.800 0.166 0.000 2.241 98 G HA2 -0.302 3.659 3.960 0.000 0.000 0.244 98 G HA3 -0.302 3.659 3.960 0.000 0.000 0.244 98 G C 0.602 175.596 174.900 0.157 0.000 0.998 98 G CA 0.132 45.298 45.100 0.110 0.000 0.621 98 G HN 0.676 nan 8.290 nan 0.000 0.519 99 C N 1.314 120.767 119.300 0.254 0.000 2.648 99 C HA 0.513 4.973 4.460 0.000 0.000 0.419 99 C C 2.131 177.374 174.990 0.422 0.000 1.352 99 C CA 0.494 59.673 59.018 0.268 0.000 1.816 99 C CB -0.105 27.689 27.740 0.090 0.000 2.598 99 C HN 0.426 nan 8.230 nan 0.000 0.598 100 L N 1.373 122.725 121.223 0.214 0.000 2.537 100 L HA 0.214 4.554 4.340 0.000 0.000 0.224 100 L C 0.304 177.245 176.870 0.118 0.000 1.065 100 L CA 0.792 55.696 54.840 0.107 0.000 0.860 100 L CB -0.115 41.871 42.059 -0.120 0.000 1.086 100 L HN 0.655 nan 8.230 nan 0.000 0.482 101 D N 0.190 120.655 120.400 0.109 0.000 2.457 101 D HA 0.474 5.114 4.640 0.000 0.000 0.240 101 D C -0.467 175.853 176.300 0.034 0.000 1.041 101 D CA -0.352 53.657 54.000 0.015 0.000 0.861 101 D CB 3.096 43.897 40.800 0.002 0.000 1.394 101 D HN -0.115 nan 8.370 nan 0.000 0.473 102 I N 0.761 121.297 120.570 -0.056 0.000 2.488 102 I HA 0.159 4.329 4.170 0.000 0.000 0.299 102 I C -0.142 175.966 176.117 -0.014 0.000 0.984 102 I CA -0.439 60.829 61.300 -0.053 0.000 1.250 102 I CB 1.433 39.422 38.000 -0.018 0.000 1.389 102 I HN 0.200 nan 8.210 nan 0.000 0.488 103 D N 6.539 126.955 120.400 0.026 0.000 2.593 103 D HA 0.438 5.079 4.640 0.000 0.000 0.251 103 D C -0.981 175.345 176.300 0.043 0.000 1.140 103 D CA -0.319 53.751 54.000 0.117 0.000 0.855 103 D CB 1.283 42.241 40.800 0.263 0.000 1.267 103 D HN 0.246 nan 8.370 nan 0.000 0.532 104 I N 3.466 124.051 120.570 0.025 0.000 2.359 104 I HA 0.327 4.497 4.170 0.000 0.000 0.294 104 I C -0.185 175.961 176.117 0.050 0.000 0.987 104 I CA -0.951 60.311 61.300 -0.064 0.000 1.225 104 I CB 1.527 39.438 38.000 -0.147 0.000 1.366 104 I HN 0.280 nan 8.210 nan 0.000 0.466 105 W N 9.650 130.869 121.300 -0.135 0.000 2.520 105 W HA 0.466 5.127 4.660 0.001 0.000 0.323 105 W C -2.722 173.822 176.519 0.043 0.000 1.062 105 W CA -2.265 55.094 57.345 0.023 0.000 1.215 105 W CB 2.152 31.671 29.460 0.098 0.000 1.340 105 W HN 0.218 nan 8.180 nan 0.000 0.516 106 P HA 0.143 nan 4.420 nan 0.000 0.238 106 P C -0.979 176.029 177.300 -0.487 0.000 1.758 106 P CA 0.008 62.372 63.100 -1.225 0.000 1.142 106 P CB 0.922 31.712 31.700 -1.517 0.000 1.722 107 S N 3.947 119.401 115.700 -0.410 0.000 2.619 107 S HA 0.512 4.982 4.470 0.000 0.000 0.280 107 S C -2.169 172.140 174.600 -0.485 0.000 1.150 107 S CA -1.611 56.307 58.200 -0.469 0.000 0.978 107 S CB 1.608 64.762 63.200 -0.076 0.000 1.041 107 S HN 0.101 nan 8.310 nan 0.000 0.485 108 P HA 0.072 nan 4.420 nan 0.000 0.245 108 P C 1.265 178.565 177.300 -0.001 0.000 1.212 108 P CA 0.007 62.949 63.100 -0.263 0.000 0.774 108 P CB -0.104 31.459 31.700 -0.228 0.000 0.999 109 F N 2.849 122.744 119.950 -0.092 0.000 2.126 109 F HA -0.167 4.360 4.527 0.000 0.000 0.299 109 F C 1.910 177.730 175.800 0.034 0.000 1.096 109 F CA 2.262 60.258 58.000 -0.006 0.000 1.255 109 F CB -1.246 37.811 39.000 0.095 0.000 0.997 109 F HN -0.044 nan 8.300 nan 0.000 0.479 110 T N -2.464 112.046 114.554 -0.074 0.000 3.113 110 T HA -0.081 4.269 4.350 0.000 0.000 0.263 110 T C 1.440 176.135 174.700 -0.009 0.000 1.143 110 T CA 1.191 63.278 62.100 -0.022 0.000 1.090 110 T CB -0.999 67.951 68.868 0.137 0.000 0.922 110 T HN 0.356 nan 8.240 nan 0.000 0.521 111 N N 1.092 119.767 118.700 -0.040 0.000 2.381 111 N HA -0.030 4.710 4.740 0.000 0.000 0.182 111 N C 1.725 177.095 175.510 -0.233 0.000 1.025 111 N CA 1.278 54.338 53.050 0.016 0.000 0.888 111 N CB -0.409 38.128 38.487 0.082 0.000 0.965 111 N HN 0.368 nan 8.380 nan 0.000 0.438 112 T N 0.264 114.545 114.554 -0.456 0.000 2.833 112 T HA -0.092 4.258 4.350 0.000 0.000 0.269 112 T C 1.238 175.454 174.700 -0.806 0.000 1.054 112 T CA 0.979 62.657 62.100 -0.702 0.000 1.135 112 T CB -0.346 68.015 68.868 -0.845 0.000 0.869 112 T HN 0.162 nan 8.240 nan 0.000 0.466 113 F N 1.419 121.077 119.950 -0.486 0.000 2.046 113 F HA 0.001 4.528 4.527 -0.000 0.000 0.297 113 F C -0.411 175.159 175.800 -0.383 0.000 1.123 113 F CA 0.885 58.674 58.000 -0.352 0.000 1.199 113 F CB -1.907 36.954 39.000 -0.233 0.000 0.972 113 F HN 0.181 nan 8.300 nan 0.000 0.474 114 P HA -0.131 nan 4.420 nan 0.000 0.217 114 P C 1.839 178.821 177.300 -0.529 0.000 1.150 114 P CA 1.481 64.283 63.100 -0.497 0.000 0.832 114 P CB -0.080 31.022 31.700 -0.997 0.000 0.787 115 I N -0.942 119.223 120.570 -0.675 0.000 2.163 115 I HA -0.270 3.900 4.170 0.000 0.000 0.243 115 I C 2.455 178.268 176.117 -0.507 0.000 1.085 115 I CA 1.513 62.400 61.300 -0.688 0.000 1.347 115 I CB -0.346 37.118 38.000 -0.894 0.000 1.044 115 I HN -0.111 nan 8.210 nan 0.000 0.408 116 R N 0.097 120.219 120.500 -0.630 0.000 2.119 116 R HA -0.034 4.306 4.340 0.000 0.000 0.222 116 R C 2.242 178.318 176.300 -0.373 0.000 1.088 116 R CA 0.811 56.469 56.100 -0.738 0.000 0.984 116 R CB -0.572 28.740 30.300 -1.647 0.000 0.884 116 R HN 0.407 nan 8.270 nan 0.000 0.447 117 R N 0.673 121.063 120.500 -0.184 0.000 2.062 117 R HA 0.070 4.410 4.340 0.000 0.000 0.226 117 R C 2.240 178.544 176.300 0.007 0.000 1.125 117 R CA 0.690 56.809 56.100 0.031 0.000 0.966 117 R CB -0.112 30.226 30.300 0.063 0.000 0.861 117 R HN 0.084 nan 8.270 nan 0.000 0.433 118 L N 0.121 121.307 121.223 -0.062 0.000 2.141 118 L HA 0.048 4.388 4.340 0.000 0.000 0.209 118 L C 1.178 178.059 176.870 0.018 0.000 1.094 118 L CA 0.978 55.809 54.840 -0.015 0.000 0.763 118 L CB -0.398 41.646 42.059 -0.026 0.000 0.908 118 L HN 0.617 nan 8.230 nan 0.000 0.437 119 G N 1.097 109.901 108.800 0.006 0.000 2.314 119 G HA2 -0.277 3.683 3.960 0.000 0.000 0.292 119 G HA3 -0.277 3.683 3.960 0.000 0.000 0.292 119 G C 0.060 174.987 174.900 0.045 0.000 1.059 119 G CA -0.157 44.959 45.100 0.026 0.000 0.982 119 G HN 0.207 nan 8.290 nan 0.000 0.505 120 L N -0.119 121.149 121.223 0.074 0.000 2.439 120 L HA 0.522 4.862 4.340 0.000 0.000 0.269 120 L C 1.263 178.158 176.870 0.042 0.000 1.179 120 L CA -0.038 54.846 54.840 0.073 0.000 0.828 120 L CB 0.808 42.942 42.059 0.125 0.000 1.106 120 L HN 0.449 nan 8.230 nan 0.000 0.467 121 A N 1.938 124.769 122.820 0.018 0.000 2.304 121 A HA 0.207 4.528 4.320 0.000 0.000 0.271 121 A C -0.326 177.239 177.584 -0.032 0.000 1.091 121 A CA -0.701 51.334 52.037 -0.003 0.000 0.812 121 A CB 0.178 19.177 19.000 -0.001 0.000 1.056 121 A HN 0.707 nan 8.150 nan 0.000 0.489 122 D N 0.371 120.743 120.400 -0.046 0.000 2.583 122 D HA 0.334 4.974 4.640 0.000 0.000 0.232 122 D C 1.356 177.619 176.300 -0.061 0.000 1.128 122 D CA 2.223 56.180 54.000 -0.072 0.000 0.859 122 D CB 0.396 41.163 40.800 -0.055 0.000 1.169 122 D HN 1.145 nan 8.370 nan 0.000 0.481 123 G N 2.356 111.108 108.800 -0.080 0.000 2.176 123 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 123 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 123 G C 0.385 175.260 174.900 -0.041 0.000 0.979 123 G CA 0.356 45.421 45.100 -0.059 0.000 0.641 123 G HN 0.614 nan 8.290 nan 0.000 0.530 124 Q N 0.157 119.937 119.800 -0.034 0.000 2.243 124 Q HA 0.601 4.941 4.340 0.000 0.000 0.252 124 Q C 0.222 176.231 176.000 0.015 0.000 0.909 124 Q CA -0.819 54.981 55.803 -0.005 0.000 0.922 124 Q CB 0.622 29.365 28.738 0.008 0.000 1.215 124 Q HN 0.434 nan 8.270 nan 0.000 0.427 125 R N 2.106 122.620 120.500 0.023 0.000 2.514 125 R HA 0.728 5.068 4.340 0.000 0.000 0.301 125 R C -1.817 174.517 176.300 0.056 0.000 0.962 125 R CA -0.300 55.825 56.100 0.042 0.000 0.882 125 R CB 1.552 31.860 30.300 0.014 0.000 1.143 125 R HN 0.634 nan 8.270 nan 0.000 0.452 126 A N 3.495 126.369 122.820 0.091 0.000 2.356 126 A HA 0.290 4.610 4.320 0.000 0.000 0.310 126 A C -1.000 176.643 177.584 0.098 0.000 1.075 126 A CA -0.738 51.348 52.037 0.083 0.000 0.746 126 A CB 1.474 20.523 19.000 0.083 0.000 1.221 126 A HN 0.866 nan 8.150 nan 0.000 0.443 127 E N 2.002 122.241 120.200 0.066 0.000 2.338 127 E HA 0.493 4.844 4.350 0.000 0.000 0.272 127 E C -0.378 176.268 176.600 0.077 0.000 1.029 127 E CA -0.305 56.134 56.400 0.065 0.000 0.872 127 E CB 0.519 30.240 29.700 0.036 0.000 1.015 127 E HN 0.636 nan 8.360 nan 0.000 0.417 128 I N 0.538 121.168 120.570 0.100 0.000 3.002 128 I HA 0.560 4.730 4.170 0.000 0.000 0.310 128 I C -0.728 175.439 176.117 0.083 0.000 1.087 128 I CA -1.311 60.043 61.300 0.090 0.000 1.017 128 I CB 2.056 40.121 38.000 0.107 0.000 1.226 128 I HN 0.391 nan 8.210 nan 0.000 0.443 129 R N 3.222 123.764 120.500 0.069 0.000 2.272 129 R HA 0.721 5.061 4.340 0.000 0.000 0.323 129 R C -0.865 175.474 176.300 0.065 0.000 1.002 129 R CA -0.370 55.768 56.100 0.062 0.000 0.900 129 R CB 1.207 31.542 30.300 0.057 0.000 1.151 129 R HN 0.930 nan 8.270 nan 0.000 0.507 130 A N 4.097 126.960 122.820 0.072 0.000 2.304 130 A HA 0.339 4.659 4.320 0.000 0.000 0.301 130 A C -0.876 176.699 177.584 -0.015 0.000 1.132 130 A CA -0.700 51.377 52.037 0.067 0.000 0.819 130 A CB 0.919 20.003 19.000 0.140 0.000 1.094 130 A HN 0.658 nan 8.150 nan 0.000 0.492 131 L N 2.772 123.926 121.223 -0.114 0.000 2.282 131 L HA 0.341 4.681 4.340 0.000 0.000 0.287 131 L C -0.798 175.947 176.870 -0.209 0.000 1.075 131 L CA -0.156 54.491 54.840 -0.322 0.000 0.839 131 L CB -0.170 41.471 42.059 -0.698 0.000 1.219 131 L HN 0.599 nan 8.230 nan 0.000 0.434 132 Y N 6.118 126.266 120.300 -0.254 0.000 2.365 132 Y HA 0.580 5.130 4.550 0.000 0.000 0.340 132 Y C -0.532 175.234 175.900 -0.224 0.000 1.016 132 Y CA -0.709 57.293 58.100 -0.163 0.000 1.196 132 Y CB 0.565 38.970 38.460 -0.091 0.000 1.167 132 Y HN 0.508 nan 8.280 nan 0.000 0.509 133 I N 6.707 126.846 120.570 -0.718 0.000 2.448 133 I HA 0.235 4.405 4.170 0.000 0.000 0.281 133 I C -0.769 174.922 176.117 -0.711 0.000 1.027 133 I CA -0.646 60.250 61.300 -0.674 0.000 1.111 133 I CB 1.621 39.262 38.000 -0.598 0.000 1.236 133 I HN 0.568 nan 8.210 nan 0.000 0.452 134 E N 5.378 125.180 120.200 -0.664 0.000 2.115 134 E HA 0.612 4.962 4.350 0.000 0.000 0.282 134 E C -0.352 176.136 176.600 -0.187 0.000 0.987 134 E CA -0.550 55.641 56.400 -0.349 0.000 0.797 134 E CB 1.327 30.878 29.700 -0.249 0.000 1.086 134 E HN 0.721 nan 8.360 nan 0.000 0.397 135 A N 5.390 128.157 122.820 -0.088 0.000 2.351 135 A HA 0.299 4.619 4.320 0.000 0.000 0.257 135 A C -1.674 175.769 177.584 -0.235 0.000 1.087 135 A CA -1.057 50.862 52.037 -0.197 0.000 0.798 135 A CB 0.268 19.198 19.000 -0.118 0.000 1.033 135 A HN 0.681 nan 8.150 nan 0.000 0.488 136 P HA 0.074 nan 4.420 nan 0.000 0.245 136 P C 1.106 178.202 177.300 -0.340 0.000 1.203 136 P CA 1.064 63.762 63.100 -0.670 0.000 0.792 136 P CB 0.333 31.494 31.700 -0.897 0.000 0.997 137 A N 1.053 123.727 122.820 -0.243 0.000 1.969 137 A HA -0.031 4.290 4.320 0.000 0.000 0.218 137 A C 1.359 178.824 177.584 -0.199 0.000 1.169 137 A CA 0.743 52.672 52.037 -0.180 0.000 0.635 137 A CB -1.329 17.591 19.000 -0.133 0.000 0.810 137 A HN 0.190 nan 8.150 nan 0.000 0.445 138 L N -1.050 120.018 121.223 -0.258 0.000 3.597 138 L HA -0.202 4.139 4.340 0.000 0.000 0.440 138 L C -0.732 175.973 176.870 -0.276 0.000 1.277 138 L CA 0.225 54.860 54.840 -0.343 0.000 0.852 138 L CB -1.878 39.964 42.059 -0.362 0.000 1.708 138 L HN 0.504 nan 8.230 nan 0.000 0.885 139 E N 1.098 121.163 120.200 -0.226 0.000 2.103 139 E HA 0.343 4.693 4.350 0.000 0.000 0.254 139 E C -2.012 174.475 176.600 -0.189 0.000 0.940 139 E CA -1.812 54.498 56.400 -0.151 0.000 0.771 139 E CB 0.884 30.531 29.700 -0.089 0.000 1.153 139 E HN 0.135 nan 8.360 nan 0.000 0.428 140 P HA 0.080 nan 4.420 nan 0.000 0.272 140 P C -0.802 176.296 177.300 -0.337 0.000 1.223 140 P CA -0.216 62.599 63.100 -0.475 0.000 0.784 140 P CB 0.594 31.748 31.700 -0.910 0.000 0.923 141 R N -0.565 119.744 120.500 -0.318 0.000 2.643 141 R HA 0.625 4.965 4.340 0.000 0.000 0.269 141 R C -0.544 175.685 176.300 -0.119 0.000 1.037 141 R CA -0.831 55.205 56.100 -0.107 0.000 0.894 141 R CB 0.832 31.143 30.300 0.018 0.000 1.238 141 R HN 0.447 nan 8.270 nan 0.000 0.459 145 Q N 0.952 120.782 119.800 0.051 0.000 2.484 145 Q HA 0.873 5.213 4.340 0.000 0.000 0.285 145 Q C -1.332 174.678 176.000 0.017 0.000 1.097 145 Q CA -1.167 54.651 55.803 0.025 0.000 0.802 145 Q CB 3.012 31.888 28.738 0.231 0.000 1.444 145 Q HN 0.634 nan 8.270 nan 0.000 0.429 146 A N 0.956 123.701 122.820 -0.125 0.000 2.449 146 A HA 0.753 5.073 4.320 0.000 0.000 0.302 146 A C -2.013 175.516 177.584 -0.091 0.000 1.048 146 A CA -0.385 51.633 52.037 -0.031 0.000 0.708 146 A CB 0.987 19.943 19.000 -0.074 0.000 1.274 146 A HN 0.589 nan 8.150 nan 0.000 0.410 147 Y N 0.283 120.607 120.300 0.040 0.000 2.409 147 Y HA 0.643 5.194 4.550 0.001 0.000 0.343 147 Y C 0.352 176.315 175.900 0.105 0.000 0.973 147 Y CA -0.223 57.952 58.100 0.125 0.000 1.064 147 Y CB 2.817 41.386 38.460 0.180 0.000 1.207 147 Y HN 0.584 nan 8.280 nan 0.000 0.452 148 T N 3.626 118.309 114.554 0.214 0.000 2.840 148 T HA 0.328 4.678 4.350 0.000 0.000 0.287 148 T C -0.563 174.110 174.700 -0.044 0.000 0.991 148 T CA -0.911 61.237 62.100 0.079 0.000 0.964 148 T CB 0.925 69.789 68.868 -0.008 0.000 0.954 148 T HN 0.480 nan 8.240 nan 0.000 0.438 149 R N 3.848 124.234 120.500 -0.190 0.000 2.351 149 R HA 0.275 4.615 4.340 0.000 0.000 0.318 149 R C 0.636 176.719 176.300 -0.362 0.000 1.055 149 R CA -0.149 55.566 56.100 -0.642 0.000 0.968 149 R CB 0.001 30.033 30.300 -0.447 0.000 0.974 149 R HN 0.670 nan 8.270 nan 0.000 0.439 150 L N 2.708 123.712 121.223 -0.364 0.000 2.130 150 L HA 0.097 4.438 4.340 0.000 0.000 0.200 150 L C 0.474 177.250 176.870 -0.157 0.000 1.075 150 L CA 0.763 55.489 54.840 -0.189 0.000 0.768 150 L CB -0.237 41.745 42.059 -0.129 0.000 0.933 150 L HN 0.730 nan 8.230 nan 0.000 0.451 151 D N -2.649 117.666 120.400 -0.141 0.000 2.812 151 D HA 0.285 4.925 4.640 0.000 0.000 0.318 151 D C 0.557 176.817 176.300 -0.067 0.000 1.234 151 D CA -0.025 53.932 54.000 -0.071 0.000 0.989 151 D CB 0.929 41.732 40.800 0.006 0.000 1.442 151 D HN -0.101 nan 8.370 nan 0.000 0.537 152 A N -0.250 122.573 122.820 0.005 0.000 1.978 152 A HA -0.061 4.259 4.320 0.000 0.000 0.220 152 A C 1.743 179.387 177.584 0.099 0.000 1.170 152 A CA 2.570 54.634 52.037 0.046 0.000 0.636 152 A CB -0.915 18.109 19.000 0.039 0.000 0.810 152 A HN 0.754 nan 8.150 nan 0.000 0.448 153 S N -1.888 113.858 115.700 0.076 0.000 2.554 153 S HA 0.305 4.775 4.470 0.000 0.000 0.226 153 S C -0.092 174.383 174.600 -0.207 0.000 0.980 153 S CA -0.454 57.724 58.200 -0.037 0.000 0.939 153 S CB -0.231 62.902 63.200 -0.111 0.000 0.832 153 S HN 0.555 nan 8.310 nan 0.000 0.486 154 H N -0.169 118.928 119.070 0.045 0.000 2.877 154 H HA 0.572 5.128 4.556 0.000 0.000 0.347 154 H C -1.816 173.463 175.328 -0.081 0.000 1.042 154 H CA -0.453 55.614 56.048 0.030 0.000 1.276 154 H CB 0.844 30.587 29.762 -0.033 0.000 1.681 154 H HN 0.192 nan 8.280 nan 0.000 0.521 155 Y N 1.562 121.913 120.300 0.085 0.000 2.409 155 Y HA 0.310 4.860 4.550 -0.000 0.000 0.343 155 Y C -0.671 175.240 175.900 0.018 0.000 0.973 155 Y CA -1.066 57.077 58.100 0.071 0.000 1.064 155 Y CB 1.713 40.249 38.460 0.127 0.000 1.207 155 Y HN 0.494 nan 8.280 nan 0.000 0.452 156 L N 4.941 126.215 121.223 0.084 0.000 2.281 156 L HA 0.354 4.694 4.340 0.000 0.000 0.285 156 L C -1.290 175.549 176.870 -0.052 0.000 1.074 156 L CA -0.451 54.387 54.840 -0.003 0.000 0.817 156 L CB 0.013 42.041 42.059 -0.052 0.000 1.168 156 L HN 0.587 nan 8.230 nan 0.000 0.434 157 Y N 4.715 124.880 120.300 -0.225 0.000 2.320 157 Y HA 0.556 5.106 4.550 -0.000 0.000 0.334 157 Y C -0.655 175.127 175.900 -0.196 0.000 1.055 157 Y CA -0.411 57.476 58.100 -0.356 0.000 1.143 157 Y CB 0.989 39.259 38.460 -0.316 0.000 1.193 157 Y HN 0.720 nan 8.280 nan 0.000 0.477 158 E N 4.453 123.965 120.200 -1.148 0.000 2.272 158 E HA 0.171 4.521 4.350 0.000 0.000 0.269 158 E C -1.358 174.719 176.600 -0.872 0.000 0.877 158 E CA -1.202 54.740 56.400 -0.763 0.000 0.755 158 E CB 1.503 30.974 29.700 -0.382 0.000 1.192 158 E HN 0.540 nan 8.360 nan 0.000 0.422 159 N N 3.436 121.907 118.700 -0.382 0.000 2.458 159 N HA 0.111 4.851 4.740 0.000 0.000 0.270 159 N C -0.062 175.386 175.510 -0.102 0.000 1.102 159 N CA 0.035 53.014 53.050 -0.120 0.000 0.967 159 N CB 0.807 39.355 38.487 0.102 0.000 1.078 159 N HN 0.575 nan 8.380 nan 0.000 0.471 160 L N 2.401 123.574 121.223 -0.084 0.000 2.769 160 L HA 0.231 4.571 4.340 0.000 0.000 0.240 160 L C 1.071 177.918 176.870 -0.039 0.000 1.163 160 L CA -0.004 54.800 54.840 -0.061 0.000 0.962 160 L CB 0.229 42.257 42.059 -0.052 0.000 1.258 160 L HN 0.443 nan 8.230 nan 0.000 0.513 161 E N 0.715 120.893 120.200 -0.038 0.000 2.479 161 E HA 0.121 4.471 4.350 0.000 0.000 0.193 161 E C 1.497 178.079 176.600 -0.030 0.000 1.049 161 E CA 0.752 57.130 56.400 -0.036 0.000 0.870 161 E CB 0.898 30.567 29.700 -0.051 0.000 0.944 161 E HN 0.508 nan 8.360 nan 0.000 0.492 162 G N 1.172 109.957 108.800 -0.025 0.000 2.296 162 G HA2 -0.288 3.672 3.960 0.000 0.000 0.188 162 G HA3 -0.288 3.672 3.960 0.000 0.000 0.188 162 G C 1.235 176.128 174.900 -0.010 0.000 1.000 162 G CA 0.515 45.604 45.100 -0.019 0.000 0.672 162 G HN 0.305 nan 8.290 nan 0.000 0.483 163 S N 0.469 116.167 115.700 -0.003 0.000 2.453 163 S HA 0.389 4.859 4.470 0.000 0.000 0.231 163 S C 2.171 176.799 174.600 0.047 0.000 1.005 163 S CA 1.848 60.061 58.200 0.022 0.000 0.949 163 S CB -0.114 63.104 63.200 0.031 0.000 0.774 163 S HN 2.374 nan 8.310 nan 0.000 0.510 164 A N -0.196 122.643 122.820 0.032 0.000 2.945 164 A HA -0.221 4.099 4.320 0.000 0.000 0.263 164 A C 0.255 177.865 177.584 0.042 0.000 1.293 164 A CA 0.885 52.930 52.037 0.013 0.000 0.944 164 A CB -2.942 16.055 19.000 -0.005 0.000 1.093 164 A HN 1.023 nan 8.150 nan 0.000 0.786 165 F N 0.977 120.912 119.950 -0.025 0.000 2.572 165 F HA 0.466 4.992 4.527 -0.001 0.000 0.370 165 F C 0.621 176.430 175.800 0.014 0.000 1.103 165 F CA 1.128 59.139 58.000 0.019 0.000 1.286 165 F CB 0.396 39.430 39.000 0.057 0.000 1.105 165 F HN 0.298 nan 8.300 nan 0.000 0.583 166 K N 5.179 125.057 120.400 -0.869 0.000 2.469 166 K HA 0.837 5.157 4.320 0.000 0.000 0.254 166 K C -1.516 174.620 176.600 -0.773 0.000 0.939 166 K CA -1.209 54.705 56.287 -0.621 0.000 0.812 166 K CB 2.125 34.429 32.500 -0.325 0.000 1.301 166 K HN 0.672 nan 8.250 nan 0.000 0.433 167 A N 1.242 123.859 122.820 -0.337 0.000 2.572 167 A HA 0.621 4.941 4.320 0.000 0.000 0.295 167 A C -1.412 176.116 177.584 -0.093 0.000 1.072 167 A CA -0.686 51.249 52.037 -0.171 0.000 0.691 167 A CB 1.691 20.715 19.000 0.040 0.000 1.291 167 A HN 0.323 nan 8.150 nan 0.000 0.404 168 V N 2.550 122.426 119.914 -0.063 0.000 2.347 168 V HA 0.361 4.481 4.120 0.000 0.000 0.280 168 V C -0.351 175.727 176.094 -0.028 0.000 1.021 168 V CA -0.203 62.088 62.300 -0.015 0.000 0.847 168 V CB 0.880 32.719 31.823 0.026 0.000 0.990 168 V HN 0.668 nan 8.190 nan 0.000 0.444 169 L N 5.703 126.901 121.223 -0.042 0.000 2.275 169 L HA 0.511 4.852 4.340 0.000 0.000 0.288 169 L C -0.345 176.521 176.870 -0.007 0.000 1.046 169 L CA -0.653 54.136 54.840 -0.086 0.000 0.805 169 L CB 1.406 43.373 42.059 -0.154 0.000 1.193 169 L HN 0.454 nan 8.230 nan 0.000 0.426 170 L N 5.773 126.969 121.223 -0.045 0.000 2.265 170 L HA 0.529 4.869 4.340 0.000 0.000 0.288 170 L C -0.164 176.653 176.870 -0.089 0.000 1.058 170 L CA -0.087 54.658 54.840 -0.158 0.000 0.809 170 L CB 1.373 43.356 42.059 -0.127 0.000 1.179 170 L HN 0.433 nan 8.230 nan 0.000 0.429 171 V N 1.685 121.535 119.914 -0.107 0.000 2.960 171 V HA 0.761 4.881 4.120 0.000 0.000 0.315 171 V C -0.488 175.569 176.094 -0.062 0.000 1.087 171 V CA -0.763 61.500 62.300 -0.063 0.000 0.982 171 V CB 1.738 33.522 31.823 -0.064 0.000 1.039 171 V HN 0.841 nan 8.190 nan 0.000 0.437 172 D N 0.695 121.069 120.400 -0.044 0.000 2.447 172 D HA 0.159 4.799 4.640 0.000 0.000 0.265 172 D C 0.872 177.151 176.300 -0.034 0.000 1.250 172 D CA 0.061 54.043 54.000 -0.030 0.000 1.046 172 D CB 0.635 41.428 40.800 -0.012 0.000 1.095 172 D HN 0.789 nan 8.370 nan 0.000 0.555 173 E N -1.636 118.552 120.200 -0.020 0.000 2.333 173 E HA -0.192 4.158 4.350 0.000 0.000 0.198 173 E C 1.114 177.689 176.600 -0.041 0.000 1.007 173 E CA 0.929 57.318 56.400 -0.019 0.000 0.845 173 E CB 0.077 29.775 29.700 -0.003 0.000 0.766 173 E HN 0.332 nan 8.360 nan 0.000 0.507 174 Q N -1.384 118.384 119.800 -0.054 0.000 2.319 174 Q HA 0.250 4.591 4.340 0.000 0.000 0.202 174 Q C 0.817 176.688 176.000 -0.215 0.000 0.896 174 Q CA 0.583 56.329 55.803 -0.096 0.000 0.942 174 Q CB 1.302 30.024 28.738 -0.026 0.000 1.083 174 Q HN 0.320 nan 8.270 nan 0.000 0.510 175 G N -0.034 108.648 108.800 -0.197 0.000 2.141 175 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 175 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 175 G C -0.404 174.342 174.900 -0.257 0.000 0.982 175 G CA -0.264 44.662 45.100 -0.290 0.000 0.662 175 G HN 0.227 nan 8.290 nan 0.000 0.527 176 L N 0.975 122.115 121.223 -0.139 0.000 2.305 176 L HA 0.533 4.873 4.340 0.000 0.000 0.281 176 L C 1.096 177.948 176.870 -0.030 0.000 1.085 176 L CA -0.521 54.284 54.840 -0.057 0.000 0.813 176 L CB 1.750 43.824 42.059 0.026 0.000 1.157 176 L HN -0.010 nan 8.230 nan 0.000 0.436 177 V N 5.545 125.457 119.914 -0.003 0.000 2.493 177 V HA -0.037 4.083 4.120 0.000 0.000 0.292 177 V C 1.222 177.354 176.094 0.064 0.000 1.016 177 V CA 0.658 62.977 62.300 0.033 0.000 1.097 177 V CB 0.459 32.333 31.823 0.085 0.000 0.947 177 V HN 0.672 nan 8.190 nan 0.000 0.479 178 I N 2.446 123.047 120.570 0.052 0.000 2.499 178 I HA 0.137 4.307 4.170 0.000 0.000 0.243 178 I C 0.251 176.435 176.117 0.110 0.000 1.085 178 I CA 0.853 62.191 61.300 0.064 0.000 1.422 178 I CB 0.249 38.265 38.000 0.027 0.000 1.165 178 I HN 0.545 nan 8.210 nan 0.000 0.440 179 D N -0.375 120.094 120.400 0.115 0.000 2.629 179 D HA 0.258 4.898 4.640 0.000 0.000 0.250 179 D C -1.503 174.933 176.300 0.227 0.000 1.126 179 D CA -0.313 53.787 54.000 0.167 0.000 0.852 179 D CB 2.201 43.074 40.800 0.121 0.000 1.335 179 D HN -0.098 nan 8.370 nan 0.000 0.518 180 Y N 2.837 123.254 120.300 0.195 0.000 2.575 180 Y HA 0.328 4.878 4.550 -0.000 0.000 0.326 180 Y C -2.528 173.491 175.900 0.200 0.000 0.979 180 Y CA -2.669 55.572 58.100 0.236 0.000 1.286 180 Y CB 1.167 39.855 38.460 0.380 0.000 1.093 180 Y HN 0.072 nan 8.280 nan 0.000 0.501 181 P HA 0.136 nan 4.420 nan 0.000 0.261 181 P C 0.703 178.166 177.300 0.271 0.000 1.183 181 P CA 1.828 65.087 63.100 0.263 0.000 0.761 181 P CB 0.628 32.438 31.700 0.183 0.000 0.785 182 G N 2.281 111.183 108.800 0.170 0.000 2.168 182 G HA2 -0.291 3.669 3.960 0.000 0.000 0.263 182 G HA3 -0.291 3.669 3.960 0.000 0.000 0.263 182 G C 0.494 175.420 174.900 0.044 0.000 0.977 182 G CA 0.425 45.591 45.100 0.111 0.000 0.659 182 G HN 0.515 nan 8.290 nan 0.000 0.533 183 L N -2.897 118.331 121.223 0.008 0.000 2.678 183 L HA 0.539 4.879 4.340 0.000 0.000 0.211 183 L C 0.263 176.731 176.870 -0.670 0.000 1.043 183 L CA 0.215 54.848 54.840 -0.345 0.000 0.881 183 L CB 0.523 42.310 42.059 -0.453 0.000 1.361 183 L HN 0.099 nan 8.230 nan 0.000 0.484 184 F N -0.533 119.467 119.950 0.083 0.000 2.601 184 F HA 0.527 5.054 4.527 0.001 0.000 0.309 184 F C -0.334 175.546 175.800 0.133 0.000 1.089 184 F CA -0.574 57.477 58.000 0.085 0.000 0.940 184 F CB 1.852 40.894 39.000 0.071 0.000 1.273 184 F HN -0.224 nan 8.300 nan 0.000 0.450 185 Q N 1.832 121.806 119.800 0.290 0.000 2.323 185 Q HA 0.500 4.840 4.340 0.000 0.000 0.271 185 Q C -0.863 175.247 176.000 0.184 0.000 1.048 185 Q CA -1.259 54.667 55.803 0.205 0.000 0.792 185 Q CB 2.273 31.095 28.738 0.140 0.000 1.280 185 Q HN 0.660 nan 8.270 nan 0.000 0.441 186 R N 2.893 123.483 120.500 0.150 0.000 2.522 186 R HA 0.216 4.557 4.340 0.000 0.000 0.284 186 R C -0.773 175.587 176.300 0.100 0.000 1.032 186 R CA 0.417 56.588 56.100 0.117 0.000 1.049 186 R CB 0.136 30.491 30.300 0.091 0.000 0.956 186 R HN 0.551 nan 8.270 nan 0.000 0.422 187 L N 0.000 121.284 121.223 0.101 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.888 54.840 0.080 0.000 0.813 187 L CB 0.000 42.110 42.059 0.084 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502