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 3fdu_1_A DATA FIRST_RESID 8 DATA SEQUENCE SLHPHLNANL EGGVLTLAIN RPEAKNALYG ELYLWIAKAL DEADQNKDVR DATA SEQUENCE VVVLRGAEHD FTAGNDMKDF MGFVQNPNAG PAGQVPPFVL LKSAARLSKP DATA SEQUENCE LIIAVKGVAI GIGVTILLQA DLVFADNTAL FQIPFVSLGL SPEGGASQLL DATA SEQUENCE VKQAGYHKAA ELLFTAKKFN AETALQAGLV NEIVEDAYAT AQATAQHLTA DATA SEQUENCE LPLASLKQTK ALMKHDLDQI IECIDHEAEI FMQRVQSPEM LEAVQAFM 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.323 174.600 -0.462 0.000 1.055 8 S CA 0.000 58.050 58.200 -0.251 0.000 1.107 8 S CB 0.000 63.076 63.200 -0.207 0.000 0.593 9 L N 4.335 125.237 121.223 -0.535 0.000 2.331 9 L HA 0.789 5.129 4.340 0.000 0.000 0.278 9 L C -0.569 175.767 176.870 -0.890 0.000 1.106 9 L CA 0.414 54.947 54.840 -0.512 0.000 0.824 9 L CB 0.429 42.303 42.059 -0.308 0.000 1.142 9 L HN 0.755 nan 8.230 nan 0.000 0.443 10 H N 3.711 122.534 119.070 -0.412 0.000 3.012 10 H HA 0.483 5.039 4.556 -0.000 0.000 0.367 10 H C -2.470 172.618 175.328 -0.401 0.000 1.211 10 H CA -1.354 54.300 56.048 -0.657 0.000 1.139 10 H CB 1.525 30.435 29.762 -1.421 0.000 1.838 10 H HN 0.503 nan 8.280 nan 0.000 0.550 11 P HA 0.139 nan 4.420 nan 0.000 0.274 11 P C -0.517 176.749 177.300 -0.056 0.000 1.246 11 P CA 0.113 63.077 63.100 -0.226 0.000 0.795 11 P CB 1.222 32.672 31.700 -0.416 0.000 1.006 12 H N -3.148 116.003 119.070 0.134 0.000 3.257 12 H HA -0.158 4.398 4.556 0.000 0.000 0.222 12 H C -0.174 175.210 175.328 0.094 0.000 1.143 12 H CA 0.118 56.248 56.048 0.137 0.000 1.152 12 H CB -1.520 28.375 29.762 0.222 0.000 1.188 12 H HN 0.195 nan 8.280 nan 0.000 0.315 13 L N 1.871 123.191 121.223 0.163 0.000 2.596 13 L HA 0.444 4.784 4.340 0.000 0.000 0.265 13 L C -1.383 175.515 176.870 0.048 0.000 0.962 13 L CA -0.576 54.327 54.840 0.105 0.000 0.891 13 L CB 1.300 43.443 42.059 0.140 0.000 1.248 13 L HN 0.111 nan 8.230 nan 0.000 0.410 14 N N 3.805 122.523 118.700 0.030 0.000 2.430 14 N HA 0.827 5.567 4.740 0.000 0.000 0.292 14 N C -0.737 174.772 175.510 -0.001 0.000 1.051 14 N CA -0.282 52.772 53.050 0.005 0.000 0.917 14 N CB 2.201 40.688 38.487 0.000 0.000 1.164 14 N HN 0.713 nan 8.380 nan 0.000 0.484 15 A N 1.615 124.429 122.820 -0.010 0.000 2.371 15 A HA 0.602 4.922 4.320 0.000 0.000 0.311 15 A C -0.582 176.994 177.584 -0.014 0.000 1.068 15 A CA -0.708 51.324 52.037 -0.008 0.000 0.744 15 A CB 0.721 19.717 19.000 -0.006 0.000 1.239 15 A HN 0.733 nan 8.150 nan 0.000 0.435 16 N N 0.955 119.648 118.700 -0.012 0.000 2.310 16 N HA 0.573 5.313 4.740 0.000 0.000 0.292 16 N C -1.789 173.716 175.510 -0.008 0.000 1.049 16 N CA -0.421 52.622 53.050 -0.012 0.000 0.849 16 N CB 1.627 40.106 38.487 -0.014 0.000 1.532 16 N HN 0.580 nan 8.380 nan 0.000 0.479 17 L N 2.504 123.723 121.223 -0.007 0.000 2.343 17 L HA 0.653 4.993 4.340 0.000 0.000 0.278 17 L C -1.126 175.743 176.870 -0.003 0.000 0.996 17 L CA -0.280 54.558 54.840 -0.003 0.000 0.831 17 L CB 1.196 43.253 42.059 -0.003 0.000 1.232 17 L HN 0.743 nan 8.230 nan 0.000 0.413 18 E N 3.917 124.116 120.200 -0.000 0.000 2.304 18 E HA 0.557 4.907 4.350 0.000 0.000 0.277 18 E C 0.276 176.879 176.600 0.003 0.000 0.898 18 E CA -0.273 56.127 56.400 0.001 0.000 0.764 18 E CB 1.537 31.237 29.700 0.000 0.000 1.216 18 E HN 0.999 nan 8.360 nan 0.000 0.419 19 G N 2.734 111.536 108.800 0.004 0.000 2.341 19 G HA2 -0.182 3.778 3.960 0.000 0.000 0.292 19 G HA3 -0.182 3.778 3.960 0.000 0.000 0.292 19 G C 0.973 175.877 174.900 0.006 0.000 1.021 19 G CA 0.841 45.944 45.100 0.005 0.000 0.905 19 G HN 1.756 nan 8.290 nan 0.000 0.508 20 G N -3.208 105.595 108.800 0.005 0.000 2.184 20 G HA2 -0.093 3.867 3.960 0.000 0.000 0.264 20 G HA3 -0.093 3.867 3.960 0.000 0.000 0.264 20 G C 0.442 175.347 174.900 0.007 0.000 0.975 20 G CA 0.605 45.708 45.100 0.005 0.000 0.642 20 G HN 1.692 nan 8.290 nan 0.000 0.536 21 V N 1.685 121.604 119.914 0.009 0.000 2.348 21 V HA 0.595 4.715 4.120 0.000 0.000 0.270 21 V C 0.351 176.450 176.094 0.007 0.000 1.037 21 V CA -0.571 61.735 62.300 0.011 0.000 0.872 21 V CB 1.420 33.252 31.823 0.014 0.000 1.002 21 V HN 0.466 nan 8.190 nan 0.000 0.464 22 L N 5.989 127.217 121.223 0.009 0.000 2.257 22 L HA 0.567 4.907 4.340 0.000 0.000 0.290 22 L C 0.285 177.157 176.870 0.004 0.000 1.044 22 L CA 0.730 55.574 54.840 0.006 0.000 0.810 22 L CB 1.256 43.321 42.059 0.010 0.000 1.193 22 L HN 0.649 nan 8.230 nan 0.000 0.425 23 T N 6.887 121.438 114.554 -0.005 0.000 2.758 23 T HA 0.505 4.855 4.350 0.000 0.000 0.285 23 T C -0.145 174.546 174.700 -0.015 0.000 0.981 23 T CA -0.221 61.869 62.100 -0.018 0.000 0.965 23 T CB 0.535 69.382 68.868 -0.036 0.000 0.927 23 T HN 0.444 nan 8.240 nan 0.000 0.448 24 L N 3.161 124.380 121.223 -0.007 0.000 2.280 24 L HA 0.712 5.052 4.340 0.000 0.000 0.287 24 L C 0.138 177.007 176.870 -0.001 0.000 1.023 24 L CA -0.867 53.978 54.840 0.008 0.000 0.819 24 L CB 1.131 43.210 42.059 0.033 0.000 1.212 24 L HN 0.669 nan 8.230 nan 0.000 0.420 25 A N 5.449 128.265 122.820 -0.007 0.000 2.319 25 A HA 0.659 4.979 4.320 0.000 0.000 0.310 25 A C -0.373 177.219 177.584 0.014 0.000 1.152 25 A CA -0.536 51.489 52.037 -0.020 0.000 0.783 25 A CB 0.624 19.584 19.000 -0.066 0.000 1.184 25 A HN 0.670 nan 8.150 nan 0.000 0.474 26 I N 2.368 122.953 120.570 0.024 0.000 2.533 26 I HA 0.073 4.243 4.170 0.000 0.000 0.284 26 I C 0.339 176.471 176.117 0.025 0.000 1.109 26 I CA 0.105 61.413 61.300 0.013 0.000 1.412 26 I CB 0.570 38.540 38.000 -0.050 0.000 1.396 26 I HN 0.647 nan 8.210 nan 0.000 0.543 27 N N 6.686 125.421 118.700 0.059 0.000 2.750 27 N HA 0.220 4.960 4.740 0.000 0.000 0.253 27 N C -0.763 174.811 175.510 0.107 0.000 1.408 27 N CA -0.431 52.665 53.050 0.077 0.000 0.780 27 N CB 0.510 39.052 38.487 0.092 0.000 1.191 27 N HN 0.519 nan 8.380 nan 0.000 0.511 28 R N 2.796 123.291 120.500 -0.009 0.000 2.653 28 R HA 0.305 4.645 4.340 0.000 0.000 0.269 28 R C -1.883 174.372 176.300 -0.075 0.000 1.603 28 R CA -1.358 54.662 56.100 -0.134 0.000 1.671 28 R CB 0.804 30.885 30.300 -0.365 0.000 1.300 28 R HN 0.232 nan 8.270 nan 0.000 0.668 29 P HA -0.127 nan 4.420 nan 0.000 0.218 29 P C 1.147 178.447 177.300 -0.001 0.000 1.149 29 P CA 1.519 64.623 63.100 0.007 0.000 0.817 29 P CB 0.337 32.057 31.700 0.033 0.000 0.785 30 E N 0.399 120.597 120.200 -0.004 0.000 2.331 30 E HA -0.044 4.306 4.350 0.000 0.000 0.199 30 E C 1.847 178.436 176.600 -0.017 0.000 1.008 30 E CA 1.499 57.898 56.400 -0.002 0.000 0.843 30 E CB -1.137 28.567 29.700 0.008 0.000 0.761 30 E HN 0.433 nan 8.360 nan 0.000 0.507 31 A N -0.679 122.116 122.820 -0.042 0.000 2.589 31 A HA 0.466 4.786 4.320 0.000 0.000 0.283 31 A C 0.762 178.316 177.584 -0.049 0.000 1.187 31 A CA 0.459 52.469 52.037 -0.045 0.000 0.957 31 A CB -0.113 18.849 19.000 -0.062 0.000 1.175 31 A HN 0.265 nan 8.150 nan 0.000 0.532 32 K N 0.655 121.033 120.400 -0.036 0.000 3.078 32 K HA -0.243 4.077 4.320 0.000 0.000 0.261 32 K C -0.030 176.529 176.600 -0.068 0.000 0.947 32 K CA 0.601 56.867 56.287 -0.034 0.000 0.702 32 K CB -1.413 31.069 32.500 -0.030 0.000 1.318 32 K HN 0.560 nan 8.250 nan 0.000 0.473 33 N N -3.067 115.580 118.700 -0.089 0.000 2.782 33 N HA -0.202 4.538 4.740 0.000 0.000 0.251 33 N C -0.082 175.318 175.510 -0.184 0.000 1.101 33 N CA 1.245 54.214 53.050 -0.135 0.000 0.764 33 N CB -1.217 37.195 38.487 -0.124 0.000 1.122 33 N HN 0.663 nan 8.380 nan 0.000 0.561 34 A N 0.130 122.864 122.820 -0.143 0.000 2.531 34 A HA 0.354 4.674 4.320 0.000 0.000 0.236 34 A C 0.587 178.049 177.584 -0.204 0.000 1.062 34 A CA 0.272 52.220 52.037 -0.149 0.000 0.760 34 A CB 0.243 19.196 19.000 -0.079 0.000 0.995 34 A HN 0.307 nan 8.150 nan 0.000 0.501 35 L N 2.642 123.671 121.223 -0.324 0.000 2.295 35 L HA 0.515 4.855 4.340 0.000 0.000 0.285 35 L C -0.273 176.291 176.870 -0.510 0.000 1.035 35 L CA -0.741 53.716 54.840 -0.638 0.000 0.806 35 L CB 0.939 42.298 42.059 -1.167 0.000 1.214 35 L HN 0.842 nan 8.230 nan 0.000 0.426 36 Y N -0.063 119.970 120.300 -0.445 0.000 2.534 36 Y HA 0.658 5.208 4.550 0.000 0.000 0.329 36 Y C 1.325 177.116 175.900 -0.182 0.000 1.154 36 Y CA -0.852 57.116 58.100 -0.220 0.000 1.192 36 Y CB 0.601 38.977 38.460 -0.140 0.000 1.275 36 Y HN 0.594 nan 8.280 nan 0.000 0.491 37 G N 0.513 109.406 108.800 0.155 0.000 2.681 37 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 37 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 37 G C 1.198 176.018 174.900 -0.132 0.000 1.210 37 G CA 1.619 46.782 45.100 0.104 0.000 0.783 37 G HN 0.839 nan 8.290 nan 0.000 0.609 38 E N -0.331 119.683 120.200 -0.310 0.000 2.204 38 E HA -0.042 4.308 4.350 0.000 0.000 0.194 38 E C 2.464 178.136 176.600 -1.547 0.000 0.989 38 E CA 0.536 56.450 56.400 -0.809 0.000 0.824 38 E CB -0.106 29.155 29.700 -0.732 0.000 0.756 38 E HN 0.355 nan 8.360 nan 0.000 0.477 39 L N 0.170 120.523 121.223 -1.449 0.000 2.056 39 L HA -0.155 4.185 4.340 0.000 0.000 0.207 39 L C 1.796 178.306 176.870 -0.600 0.000 1.078 39 L CA 1.608 55.776 54.840 -1.120 0.000 0.749 39 L CB -0.658 40.623 42.059 -1.297 0.000 0.901 39 L HN 0.055 nan 8.230 nan 0.000 0.433 40 Y N -0.210 119.781 120.300 -0.514 0.000 2.114 40 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 40 Y C 2.428 178.181 175.900 -0.246 0.000 1.165 40 Y CA 2.058 59.964 58.100 -0.324 0.000 1.148 40 Y CB -0.765 37.513 38.460 -0.303 0.000 0.972 40 Y HN 0.152 nan 8.280 nan 0.000 0.504 41 L N -2.292 118.841 121.223 -0.150 0.000 2.093 41 L HA -0.222 4.118 4.340 0.000 0.000 0.208 41 L C 2.217 179.103 176.870 0.027 0.000 1.085 41 L CA 0.801 55.585 54.840 -0.094 0.000 0.755 41 L CB -0.648 41.323 42.059 -0.146 0.000 0.904 41 L HN 0.342 nan 8.230 nan 0.000 0.435 42 W N 0.707 121.948 121.300 -0.097 0.000 2.358 42 W HA -0.112 4.548 4.660 -0.000 0.000 0.303 42 W C 2.411 178.913 176.519 -0.027 0.000 1.208 42 W CA 0.562 57.854 57.345 -0.087 0.000 1.274 42 W CB -0.966 28.395 29.460 -0.164 0.000 1.138 42 W HN 0.112 nan 8.180 nan 0.000 0.515 43 I N 0.481 121.147 120.570 0.160 0.000 2.226 43 I HA -0.281 3.889 4.170 0.000 0.000 0.245 43 I C 2.614 178.782 176.117 0.084 0.000 1.100 43 I CA 1.611 62.969 61.300 0.096 0.000 1.374 43 I CB -1.076 36.942 38.000 0.030 0.000 1.057 43 I HN -0.157 nan 8.210 nan 0.000 0.413 44 A N 1.072 123.934 122.820 0.069 0.000 1.908 44 A HA -0.212 4.108 4.320 0.000 0.000 0.218 44 A C 2.285 179.912 177.584 0.072 0.000 1.181 44 A CA 1.626 53.698 52.037 0.058 0.000 0.627 44 A CB -0.363 18.660 19.000 0.038 0.000 0.818 44 A HN 0.236 nan 8.150 nan 0.000 0.445 45 K N 0.119 120.580 120.400 0.102 0.000 2.057 45 K HA -0.002 4.318 4.320 0.000 0.000 0.206 45 K C 2.204 178.858 176.600 0.090 0.000 1.050 45 K CA 1.344 57.694 56.287 0.104 0.000 0.935 45 K CB -1.114 31.473 32.500 0.146 0.000 0.715 45 K HN 0.452 nan 8.250 nan 0.000 0.439 46 A N 1.790 124.670 122.820 0.100 0.000 1.908 46 A HA -0.120 4.200 4.320 0.000 0.000 0.218 46 A C 2.388 180.005 177.584 0.055 0.000 1.181 46 A CA 1.268 53.350 52.037 0.075 0.000 0.627 46 A CB -0.712 18.335 19.000 0.079 0.000 0.818 46 A HN 0.186 nan 8.150 nan 0.000 0.445 47 L N -0.555 120.701 121.223 0.056 0.000 2.017 47 L HA -0.210 4.130 4.340 0.000 0.000 0.208 47 L C 2.208 179.101 176.870 0.038 0.000 1.073 47 L CA 1.551 56.418 54.840 0.044 0.000 0.745 47 L CB -0.741 41.344 42.059 0.044 0.000 0.894 47 L HN 0.313 nan 8.230 nan 0.000 0.432 48 D N 0.092 120.517 120.400 0.042 0.000 2.097 48 D HA -0.184 4.456 4.640 0.000 0.000 0.195 48 D C 2.133 178.453 176.300 0.033 0.000 0.989 48 D CA 1.282 55.304 54.000 0.036 0.000 0.827 48 D CB -0.118 40.707 40.800 0.041 0.000 0.966 48 D HN 0.380 nan 8.370 nan 0.000 0.456 49 E N 0.667 120.889 120.200 0.037 0.000 2.077 49 E HA -0.107 4.243 4.350 0.000 0.000 0.193 49 E C 2.120 178.735 176.600 0.024 0.000 0.989 49 E CA 0.949 57.367 56.400 0.030 0.000 0.800 49 E CB -0.081 29.638 29.700 0.032 0.000 0.746 49 E HN 0.190 nan 8.360 nan 0.000 0.452 50 A N 1.579 124.414 122.820 0.026 0.000 1.948 50 A HA -0.267 4.053 4.320 0.000 0.000 0.220 50 A C 1.934 179.529 177.584 0.018 0.000 1.177 50 A CA 1.928 53.977 52.037 0.021 0.000 0.636 50 A CB -0.451 18.563 19.000 0.023 0.000 0.815 50 A HN 0.147 nan 8.150 nan 0.000 0.449 51 D N -1.125 119.287 120.400 0.020 0.000 2.219 51 D HA -0.080 4.560 4.640 0.000 0.000 0.205 51 D C 1.859 178.168 176.300 0.015 0.000 0.970 51 D CA 0.841 54.851 54.000 0.017 0.000 0.851 51 D CB -0.009 40.803 40.800 0.019 0.000 0.943 51 D HN 0.368 nan 8.370 nan 0.000 0.488 52 Q N -0.196 119.613 119.800 0.015 0.000 2.408 52 Q HA 0.028 4.368 4.340 0.000 0.000 0.205 52 Q C 0.429 176.435 176.000 0.011 0.000 0.919 52 Q CA 0.064 55.874 55.803 0.013 0.000 0.932 52 Q CB -0.215 28.532 28.738 0.015 0.000 1.058 52 Q HN 0.164 nan 8.270 nan 0.000 0.517 53 N N 1.629 120.336 118.700 0.011 0.000 2.401 53 N HA 0.067 4.807 4.740 0.000 0.000 0.255 53 N C 0.718 176.232 175.510 0.006 0.000 1.110 53 N CA 0.313 53.367 53.050 0.008 0.000 0.949 53 N CB 1.120 39.611 38.487 0.008 0.000 1.110 53 N HN 0.068 nan 8.380 nan 0.000 0.490 54 K N 2.427 122.830 120.400 0.005 0.000 2.365 54 K HA -0.051 4.269 4.320 0.000 0.000 0.199 54 K C 0.871 177.472 176.600 0.003 0.000 1.045 54 K CA 1.220 57.509 56.287 0.004 0.000 0.962 54 K CB -0.239 32.263 32.500 0.003 0.000 0.759 54 K HN 0.642 nan 8.250 nan 0.000 0.469 55 D N -0.000 120.401 120.400 0.003 0.000 2.363 55 D HA 0.040 4.680 4.640 0.000 0.000 0.226 55 D C -0.290 176.012 176.300 0.003 0.000 1.020 55 D CA 0.371 54.372 54.000 0.002 0.000 0.892 55 D CB 0.347 41.147 40.800 0.001 0.000 0.900 55 D HN 0.224 nan 8.370 nan 0.000 0.531 56 V N 1.024 120.941 119.914 0.005 0.000 2.394 56 V HA 0.255 4.375 4.120 0.000 0.000 0.282 56 V C 1.143 177.241 176.094 0.006 0.000 1.031 56 V CA -0.385 61.918 62.300 0.006 0.000 0.881 56 V CB 2.132 33.961 31.823 0.009 0.000 0.982 56 V HN -0.134 nan 8.190 nan 0.000 0.451 57 R N 2.798 123.302 120.500 0.006 0.000 2.257 57 R HA 0.380 4.720 4.340 0.000 0.000 0.195 57 R C -0.434 175.870 176.300 0.007 0.000 0.921 57 R CA 0.310 56.413 56.100 0.004 0.000 1.069 57 R CB 0.988 31.288 30.300 -0.000 0.000 1.115 57 R HN 0.532 nan 8.270 nan 0.000 0.571 58 V N 1.277 121.198 119.914 0.011 0.000 2.709 58 V HA 0.360 4.481 4.120 0.000 0.000 0.308 58 V C -0.648 175.459 176.094 0.021 0.000 1.062 58 V CA -0.959 61.352 62.300 0.018 0.000 0.901 58 V CB 2.549 34.386 31.823 0.024 0.000 1.003 58 V HN -0.210 nan 8.190 nan 0.000 0.425 59 V N 4.326 124.254 119.914 0.024 0.000 2.483 59 V HA 0.579 4.699 4.120 0.000 0.000 0.295 59 V C -0.305 175.807 176.094 0.029 0.000 1.035 59 V CA -0.591 61.724 62.300 0.025 0.000 0.896 59 V CB 1.907 33.746 31.823 0.027 0.000 0.986 59 V HN 0.606 nan 8.190 nan 0.000 0.447 60 V N 5.764 125.691 119.914 0.023 0.000 2.448 60 V HA 0.517 4.637 4.120 0.000 0.000 0.295 60 V C -0.582 175.517 176.094 0.009 0.000 1.025 60 V CA -0.567 61.745 62.300 0.020 0.000 0.859 60 V CB 1.711 33.540 31.823 0.011 0.000 0.988 60 V HN 0.671 nan 8.190 nan 0.000 0.431 61 L N 7.246 128.480 121.223 0.019 0.000 2.333 61 L HA 0.902 5.242 4.340 0.000 0.000 0.280 61 L C -0.227 176.666 176.870 0.039 0.000 1.004 61 L CA 0.084 54.958 54.840 0.057 0.000 0.820 61 L CB 1.234 43.366 42.059 0.121 0.000 1.247 61 L HN 0.875 nan 8.230 nan 0.000 0.416 62 R N 2.749 123.283 120.500 0.056 0.000 2.762 62 R HA 0.781 5.121 4.340 0.000 0.000 0.271 62 R C -0.513 175.880 176.300 0.154 0.000 1.038 62 R CA -0.777 55.339 56.100 0.027 0.000 0.906 62 R CB 0.331 30.434 30.300 -0.328 0.000 1.259 62 R HN 0.702 nan 8.270 nan 0.000 0.457 63 G N -0.810 108.135 108.800 0.241 0.000 2.606 63 G HA2 0.388 4.348 3.960 0.000 0.000 0.252 63 G HA3 0.388 4.348 3.960 0.000 0.000 0.252 63 G C 0.667 175.549 174.900 -0.029 0.000 1.206 63 G CA -0.280 44.910 45.100 0.150 0.000 0.861 63 G HN 0.707 nan 8.290 nan 0.000 0.561 64 A N -0.544 122.280 122.820 0.005 0.000 1.968 64 A HA 0.174 4.494 4.320 0.000 0.000 0.217 64 A C 1.535 179.154 177.584 0.058 0.000 1.169 64 A CA 1.409 53.436 52.037 -0.016 0.000 0.638 64 A CB -0.040 18.962 19.000 0.003 0.000 0.812 64 A HN 0.596 nan 8.150 nan 0.000 0.446 65 E N -2.217 118.034 120.200 0.085 0.000 4.551 65 E HA 0.192 4.542 4.350 0.000 0.000 0.175 65 E C 0.548 177.124 176.600 -0.041 0.000 1.154 65 E CA -0.439 55.925 56.400 -0.059 0.000 0.860 65 E CB -0.211 29.369 29.700 -0.199 0.000 2.083 65 E HN 0.459 nan 8.360 nan 0.000 0.446 66 H N 0.686 119.815 119.070 0.098 0.000 2.539 66 H HA 0.267 4.823 4.556 -0.000 0.000 0.267 66 H C -0.388 174.966 175.328 0.043 0.000 0.982 66 H CA 0.599 56.670 56.048 0.039 0.000 1.146 66 H CB 0.557 30.321 29.762 0.004 0.000 1.382 66 H HN 0.127 nan 8.280 nan 0.000 0.577 67 D N -0.871 119.630 120.400 0.169 0.000 2.601 67 D HA 0.029 4.669 4.640 0.000 0.000 0.230 67 D C 0.269 176.693 176.300 0.207 0.000 1.106 67 D CA -0.586 53.491 54.000 0.129 0.000 0.873 67 D CB 2.192 43.029 40.800 0.062 0.000 1.515 67 D HN -0.080 nan 8.370 nan 0.000 0.468 68 F N 1.078 121.025 119.950 -0.005 0.000 2.138 68 F HA 0.126 4.653 4.527 0.000 0.000 0.283 68 F C 0.608 176.389 175.800 -0.032 0.000 1.100 68 F CA 0.965 58.965 58.000 -0.001 0.000 1.189 68 F CB 0.255 39.249 39.000 -0.009 0.000 1.060 68 F HN 0.326 nan 8.300 nan 0.000 0.492 69 T N -0.700 113.702 114.554 -0.253 0.000 3.291 69 T HA 0.527 4.877 4.350 0.000 0.000 0.344 69 T C 0.034 174.615 174.700 -0.198 0.000 1.293 69 T CA -0.159 61.737 62.100 -0.339 0.000 1.108 69 T CB 1.116 69.632 68.868 -0.586 0.000 1.231 69 T HN 0.324 nan 8.240 nan 0.000 0.474 70 A N 2.564 125.291 122.820 -0.155 0.000 2.235 70 A HA 0.613 4.933 4.320 0.000 0.000 0.208 70 A C 1.527 179.041 177.584 -0.117 0.000 1.172 70 A CA 1.218 53.185 52.037 -0.115 0.000 0.786 70 A CB -1.293 17.654 19.000 -0.087 0.000 0.804 70 A HN 2.140 nan 8.150 nan 0.000 0.479 71 G N -0.442 108.272 108.800 -0.144 0.000 2.548 71 G HA2 -0.140 3.820 3.960 0.000 0.000 0.208 71 G HA3 -0.140 3.820 3.960 0.000 0.000 0.208 71 G C -0.345 174.506 174.900 -0.082 0.000 1.308 71 G CA -0.260 44.780 45.100 -0.101 0.000 0.924 71 G HN 0.741 nan 8.290 nan 0.000 0.540 72 N N 1.241 119.931 118.700 -0.017 0.000 2.454 72 N HA 0.241 4.981 4.740 0.000 0.000 0.260 72 N C 0.206 175.711 175.510 -0.009 0.000 1.218 72 N CA 0.564 53.631 53.050 0.029 0.000 0.904 72 N CB 0.589 39.077 38.487 0.003 0.000 1.065 72 N HN 0.643 nan 8.380 nan 0.000 0.462 73 D N 3.678 124.088 120.400 0.016 0.000 2.434 73 D HA -0.103 4.537 4.640 0.000 0.000 0.252 73 D C 0.930 177.283 176.300 0.087 0.000 1.185 73 D CA -0.043 53.980 54.000 0.039 0.000 0.886 73 D CB 0.601 41.444 40.800 0.072 0.000 1.148 73 D HN 0.556 nan 8.370 nan 0.000 0.483 74 M N 4.711 124.345 119.600 0.057 0.000 2.254 74 M HA -0.063 4.417 4.480 0.000 0.000 0.265 74 M C 1.893 178.264 176.300 0.117 0.000 1.066 74 M CA 1.349 56.701 55.300 0.087 0.000 1.123 74 M CB 0.028 32.629 32.600 0.001 0.000 1.388 74 M HN 0.307 nan 8.290 nan 0.000 0.425 75 K N -0.114 120.336 120.400 0.084 0.000 2.002 75 K HA -0.212 4.108 4.320 0.000 0.000 0.209 75 K C 1.735 178.394 176.600 0.098 0.000 1.048 75 K CA 1.993 58.329 56.287 0.081 0.000 0.930 75 K CB -0.359 32.176 32.500 0.058 0.000 0.714 75 K HN 0.341 nan 8.250 nan 0.000 0.438 76 D N -0.272 120.195 120.400 0.113 0.000 2.116 76 D HA -0.224 4.416 4.640 0.000 0.000 0.193 76 D C 1.658 178.081 176.300 0.206 0.000 0.998 76 D CA 1.192 55.279 54.000 0.145 0.000 0.836 76 D CB -0.119 40.777 40.800 0.160 0.000 0.951 76 D HN 0.143 nan 8.370 nan 0.000 0.449 77 F N 0.435 120.424 119.950 0.066 0.000 2.161 77 F HA -0.114 4.413 4.527 0.000 0.000 0.300 77 F C 2.146 178.016 175.800 0.115 0.000 1.089 77 F CA 1.336 59.384 58.000 0.079 0.000 1.282 77 F CB -0.288 38.729 39.000 0.029 0.000 1.010 77 F HN 0.028 nan 8.300 nan 0.000 0.485 78 M N -0.736 118.855 119.600 -0.016 0.000 2.288 78 M HA -0.016 4.464 4.480 0.000 0.000 0.266 78 M C 2.452 178.705 176.300 -0.079 0.000 1.072 78 M CA 1.266 56.489 55.300 -0.128 0.000 1.132 78 M CB -1.012 31.567 32.600 -0.034 0.000 1.386 78 M HN 0.276 nan 8.290 nan 0.000 0.432 79 G N -0.147 108.658 108.800 0.007 0.000 2.408 79 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 79 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 79 G C 1.345 176.254 174.900 0.015 0.000 1.150 79 G CA 0.338 45.450 45.100 0.019 0.000 0.776 79 G HN 0.364 nan 8.290 nan 0.000 0.542 80 F N 1.071 120.953 119.950 -0.112 0.000 2.102 80 F HA -0.077 4.450 4.527 0.000 0.000 0.298 80 F C 2.724 178.410 175.800 -0.190 0.000 1.105 80 F CA 1.262 59.195 58.000 -0.112 0.000 1.239 80 F CB -0.124 38.850 39.000 -0.044 0.000 0.991 80 F HN -0.001 nan 8.300 nan 0.000 0.474 81 V N 0.204 120.009 119.914 -0.183 0.000 2.392 81 V HA -0.331 3.789 4.120 0.000 0.000 0.249 81 V C 2.032 178.006 176.094 -0.200 0.000 1.059 81 V CA 2.246 64.389 62.300 -0.263 0.000 1.051 81 V CB -0.683 30.890 31.823 -0.416 0.000 0.658 81 V HN 0.430 nan 8.190 nan 0.000 0.455 82 Q N -0.545 119.156 119.800 -0.165 0.000 2.435 82 Q HA 0.004 4.344 4.340 0.000 0.000 0.207 82 Q C 0.731 176.646 176.000 -0.141 0.000 0.956 82 Q CA 0.621 56.350 55.803 -0.124 0.000 0.917 82 Q CB 0.086 28.776 28.738 -0.079 0.000 0.997 82 Q HN 0.512 nan 8.270 nan 0.000 0.497 83 N N 0.488 119.063 118.700 -0.209 0.000 2.673 83 N HA 0.144 4.884 4.740 0.000 0.000 0.265 83 N C -2.868 172.392 175.510 -0.416 0.000 1.709 83 N CA -1.572 51.342 53.050 -0.226 0.000 0.792 83 N CB 0.828 39.226 38.487 -0.149 0.000 1.286 83 N HN -0.090 nan 8.380 nan 0.000 0.506 84 P HA 0.082 nan 4.420 nan 0.000 0.271 84 P C -0.131 176.825 177.300 -0.573 0.000 1.218 84 P CA -0.203 62.403 63.100 -0.824 0.000 0.780 84 P CB 0.660 32.095 31.700 -0.442 0.000 0.901 85 N N 1.600 119.921 118.700 -0.631 0.000 2.411 85 N HA -0.027 4.713 4.740 0.000 0.000 0.261 85 N C 0.813 176.283 175.510 -0.067 0.000 1.248 85 N CA 0.301 53.270 53.050 -0.135 0.000 0.885 85 N CB 0.535 39.123 38.487 0.168 0.000 1.062 85 N HN 0.407 nan 8.380 nan 0.000 0.471 86 A N 3.192 125.984 122.820 -0.047 0.000 2.220 86 A HA 0.279 4.599 4.320 0.000 0.000 0.211 86 A C 1.160 178.741 177.584 -0.005 0.000 1.176 86 A CA 0.437 52.455 52.037 -0.031 0.000 0.834 86 A CB -0.329 18.647 19.000 -0.040 0.000 0.868 86 A HN 0.676 nan 8.150 nan 0.000 0.488 87 G N 0.376 109.183 108.800 0.011 0.000 2.583 87 G HA2 0.411 4.371 3.960 0.000 0.000 0.275 87 G HA3 0.411 4.371 3.960 0.000 0.000 0.275 87 G C -2.452 172.459 174.900 0.017 0.000 1.342 87 G CA -0.876 44.234 45.100 0.017 0.000 1.030 87 G HN 0.192 nan 8.290 nan 0.000 0.520 88 P HA 0.238 nan 4.420 nan 0.000 0.264 88 P C 0.653 177.943 177.300 -0.017 0.000 1.193 88 P CA 0.412 63.507 63.100 -0.008 0.000 0.763 88 P CB 1.128 32.822 31.700 -0.011 0.000 0.810 89 A N 4.239 127.028 122.820 -0.051 0.000 1.940 89 A HA -0.120 4.200 4.320 0.000 0.000 0.219 89 A C 2.207 179.661 177.584 -0.217 0.000 1.176 89 A CA 2.030 54.006 52.037 -0.101 0.000 0.631 89 A CB -1.553 17.350 19.000 -0.162 0.000 0.814 89 A HN 0.631 nan 8.150 nan 0.000 0.446 90 G N -1.733 106.938 108.800 -0.214 0.000 2.625 90 G HA2 -0.036 3.924 3.960 0.000 0.000 0.214 90 G HA3 -0.036 3.924 3.960 0.000 0.000 0.214 90 G C 1.191 176.074 174.900 -0.029 0.000 1.132 90 G CA 0.588 45.569 45.100 -0.199 0.000 0.782 90 G HN 0.496 nan 8.290 nan 0.000 0.538 91 Q N 0.007 119.812 119.800 0.008 0.000 2.247 91 Q HA 0.203 4.543 4.340 0.000 0.000 0.204 91 Q C 0.484 176.531 176.000 0.079 0.000 0.872 91 Q CA -0.127 55.702 55.803 0.043 0.000 0.951 91 Q CB 0.967 29.723 28.738 0.030 0.000 1.099 91 Q HN 0.285 nan 8.270 nan 0.000 0.501 92 V N 2.913 122.915 119.914 0.146 0.000 2.637 92 V HA -0.002 4.118 4.120 0.000 0.000 0.296 92 V C -1.310 174.775 176.094 -0.014 0.000 1.046 92 V CA -0.736 61.655 62.300 0.152 0.000 1.066 92 V CB 0.850 32.840 31.823 0.278 0.000 0.968 92 V HN 0.073 nan 8.190 nan 0.000 0.483 93 P HA -0.108 nan 4.420 nan 0.000 0.216 93 P C -1.446 175.519 177.300 -0.559 0.000 1.154 93 P CA 1.592 64.528 63.100 -0.273 0.000 0.865 93 P CB -0.825 30.754 31.700 -0.202 0.000 0.789 94 P HA -0.140 nan 4.420 nan 0.000 0.217 94 P C 1.148 177.965 177.300 -0.805 0.000 1.150 94 P CA 1.306 63.643 63.100 -1.271 0.000 0.832 94 P CB -0.642 30.128 31.700 -1.550 0.000 0.787 95 F N -0.964 118.748 119.950 -0.397 0.000 2.234 95 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 95 F C 2.354 178.053 175.800 -0.168 0.000 1.087 95 F CA 0.767 58.611 58.000 -0.261 0.000 1.340 95 F CB -1.803 37.054 39.000 -0.239 0.000 1.031 95 F HN -0.265 nan 8.300 nan 0.000 0.500 96 V N 0.208 120.113 119.914 -0.014 0.000 2.295 96 V HA -0.272 3.848 4.120 0.000 0.000 0.246 96 V C 2.403 178.483 176.094 -0.023 0.000 1.049 96 V CA 1.648 63.941 62.300 -0.011 0.000 1.024 96 V CB -0.721 31.091 31.823 -0.017 0.000 0.648 96 V HN 0.311 nan 8.190 nan 0.000 0.447 97 L N -0.171 121.015 121.223 -0.061 0.000 1.994 97 L HA -0.151 4.189 4.340 0.000 0.000 0.208 97 L C 2.215 179.074 176.870 -0.018 0.000 1.071 97 L CA 1.930 56.757 54.840 -0.021 0.000 0.745 97 L CB -0.671 41.395 42.059 0.012 0.000 0.892 97 L HN 0.201 nan 8.230 nan 0.000 0.431 98 L N -0.569 120.620 121.223 -0.056 0.000 2.042 98 L HA -0.241 4.099 4.340 0.000 0.000 0.210 98 L C 2.611 179.484 176.870 0.005 0.000 1.076 98 L CA 1.687 56.511 54.840 -0.026 0.000 0.749 98 L CB -0.607 41.422 42.059 -0.051 0.000 0.893 98 L HN 0.253 nan 8.230 nan 0.000 0.432 99 K N -0.672 119.735 120.400 0.013 0.000 2.057 99 K HA -0.103 4.217 4.320 0.000 0.000 0.206 99 K C 2.315 178.925 176.600 0.016 0.000 1.050 99 K CA 1.443 57.741 56.287 0.017 0.000 0.935 99 K CB -0.192 32.321 32.500 0.021 0.000 0.715 99 K HN 0.129 nan 8.250 nan 0.000 0.439 100 S N 1.023 116.733 115.700 0.017 0.000 2.370 100 S HA -0.198 4.272 4.470 0.000 0.000 0.226 100 S C 2.129 176.743 174.600 0.024 0.000 1.033 100 S CA 1.403 59.616 58.200 0.022 0.000 1.011 100 S CB -0.270 62.947 63.200 0.028 0.000 0.852 100 S HN 0.457 nan 8.310 nan 0.000 0.457 101 A N 1.550 124.386 122.820 0.025 0.000 1.877 101 A HA 0.116 4.436 4.320 0.000 0.000 0.216 101 A C 2.389 179.986 177.584 0.023 0.000 1.186 101 A CA 1.733 53.787 52.037 0.029 0.000 0.620 101 A CB -1.215 17.808 19.000 0.038 0.000 0.822 101 A HN 0.526 nan 8.150 nan 0.000 0.443 102 A N -0.295 122.536 122.820 0.018 0.000 1.940 102 A HA -0.197 4.123 4.320 0.000 0.000 0.219 102 A C 2.217 179.807 177.584 0.009 0.000 1.176 102 A CA 1.745 53.789 52.037 0.012 0.000 0.631 102 A CB -0.415 18.590 19.000 0.008 0.000 0.814 102 A HN 0.559 nan 8.150 nan 0.000 0.446 103 R N -1.540 118.967 120.500 0.012 0.000 2.276 103 R HA 0.170 4.510 4.340 0.000 0.000 0.196 103 R C 0.113 176.421 176.300 0.014 0.000 0.961 103 R CA -0.320 55.786 56.100 0.011 0.000 1.024 103 R CB -0.313 29.994 30.300 0.012 0.000 0.940 103 R HN 0.427 nan 8.270 nan 0.000 0.480 104 L N 1.978 123.211 121.223 0.017 0.000 2.667 104 L HA -0.116 4.224 4.340 0.000 0.000 0.278 104 L C 1.294 178.172 176.870 0.015 0.000 1.217 104 L CA 0.572 55.423 54.840 0.018 0.000 0.935 104 L CB 0.887 42.959 42.059 0.021 0.000 1.193 104 L HN 0.077 nan 8.230 nan 0.000 0.493 105 S N 3.205 118.914 115.700 0.014 0.000 2.496 105 S HA 0.103 4.573 4.470 0.000 0.000 0.224 105 S C 0.798 175.405 174.600 0.011 0.000 0.996 105 S CA 0.069 58.276 58.200 0.012 0.000 0.927 105 S CB -0.072 63.135 63.200 0.012 0.000 0.774 105 S HN 0.689 nan 8.310 nan 0.000 0.524 106 K N 1.693 122.100 120.400 0.012 0.000 2.106 106 K HA 0.494 4.814 4.320 0.000 0.000 0.246 106 K C -2.987 173.621 176.600 0.012 0.000 0.987 106 K CA -2.597 53.697 56.287 0.011 0.000 0.904 106 K CB 0.365 32.872 32.500 0.012 0.000 1.071 106 K HN 0.029 nan 8.250 nan 0.000 0.453 107 P HA 0.012 nan 4.420 nan 0.000 0.271 107 P C -1.265 176.046 177.300 0.019 0.000 1.216 107 P CA -0.240 62.869 63.100 0.014 0.000 0.771 107 P CB 0.441 32.151 31.700 0.016 0.000 0.864 108 L N 5.389 126.622 121.223 0.015 0.000 2.319 108 L HA 0.493 4.833 4.340 0.000 0.000 0.281 108 L C -1.052 175.823 176.870 0.009 0.000 1.005 108 L CA -0.274 54.577 54.840 0.018 0.000 0.828 108 L CB 0.385 42.455 42.059 0.019 0.000 1.227 108 L HN 0.247 nan 8.230 nan 0.000 0.415 109 I N 5.823 126.407 120.570 0.022 0.000 2.441 109 I HA 0.460 4.630 4.170 0.000 0.000 0.295 109 I C -0.438 175.681 176.117 0.003 0.000 0.994 109 I CA -0.557 60.753 61.300 0.017 0.000 1.144 109 I CB 1.828 39.891 38.000 0.106 0.000 1.314 109 I HN 0.473 nan 8.210 nan 0.000 0.445 110 I N 4.565 125.104 120.570 -0.052 0.000 2.474 110 I HA 0.627 4.797 4.170 0.000 0.000 0.294 110 I C -0.199 175.859 176.117 -0.098 0.000 1.005 110 I CA -0.641 60.589 61.300 -0.116 0.000 1.113 110 I CB 2.085 39.975 38.000 -0.184 0.000 1.289 110 I HN 0.605 nan 8.210 nan 0.000 0.436 111 A N 6.131 128.879 122.820 -0.120 0.000 2.330 111 A HA 0.771 5.091 4.320 0.000 0.000 0.313 111 A C -0.986 176.563 177.584 -0.058 0.000 1.124 111 A CA -0.482 51.589 52.037 0.056 0.000 0.774 111 A CB 1.378 20.541 19.000 0.272 0.000 1.198 111 A HN 0.414 nan 8.150 nan 0.000 0.465 112 V N 3.071 122.969 119.914 -0.026 0.000 2.448 112 V HA 0.483 4.603 4.120 0.000 0.000 0.295 112 V C -0.049 176.049 176.094 0.006 0.000 1.025 112 V CA -0.465 61.776 62.300 -0.097 0.000 0.859 112 V CB 1.548 33.310 31.823 -0.100 0.000 0.988 112 V HN 0.923 nan 8.190 nan 0.000 0.431 113 K N 2.416 122.841 120.400 0.041 0.000 2.385 113 K HA 0.746 5.066 4.320 0.000 0.000 0.248 113 K C 0.601 177.188 176.600 -0.021 0.000 0.955 113 K CA -0.020 56.252 56.287 -0.026 0.000 0.816 113 K CB 2.234 34.706 32.500 -0.046 0.000 1.250 113 K HN 0.961 nan 8.250 nan 0.000 0.434 114 G N 0.510 109.263 108.800 -0.079 0.000 2.582 114 G HA2 -0.303 3.657 3.960 0.000 0.000 0.288 114 G HA3 -0.303 3.657 3.960 0.000 0.000 0.288 114 G C -0.178 174.623 174.900 -0.165 0.000 1.247 114 G CA -0.012 45.035 45.100 -0.088 0.000 0.972 114 G HN 0.760 nan 8.290 nan 0.000 0.557 115 V N -1.561 118.286 119.914 -0.112 0.000 2.637 115 V HA 0.675 4.795 4.120 0.000 0.000 0.296 115 V C 0.662 176.683 176.094 -0.123 0.000 1.046 115 V CA 0.537 62.745 62.300 -0.153 0.000 1.066 115 V CB 0.937 32.696 31.823 -0.107 0.000 0.968 115 V HN 2.474 nan 8.190 nan 0.000 0.483 116 A N 6.471 129.176 122.820 -0.191 0.000 2.651 116 A HA 0.794 5.114 4.320 0.000 0.000 0.290 116 A C -0.771 176.795 177.584 -0.030 0.000 1.185 116 A CA -0.427 51.596 52.037 -0.022 0.000 0.746 116 A CB 0.394 19.411 19.000 0.029 0.000 1.213 116 A HN 0.862 nan 8.150 nan 0.000 0.429 117 I N 2.116 122.652 120.570 -0.057 0.000 2.465 117 I HA 0.623 4.793 4.170 0.000 0.000 0.291 117 I C 1.113 177.179 176.117 -0.085 0.000 1.014 117 I CA 0.294 61.542 61.300 -0.086 0.000 1.093 117 I CB 2.032 39.965 38.000 -0.112 0.000 1.267 117 I HN 1.023 nan 8.210 nan 0.000 0.431 118 G N 5.242 113.947 108.800 -0.158 0.000 2.595 118 G HA2 -0.374 3.586 3.960 0.000 0.000 0.297 118 G HA3 -0.374 3.586 3.960 0.000 0.000 0.297 118 G C 0.835 175.789 174.900 0.090 0.000 1.181 118 G CA 0.730 45.699 45.100 -0.219 0.000 0.963 118 G HN 0.684 nan 8.290 nan 0.000 0.541 119 I N 2.545 123.211 120.570 0.160 0.000 2.530 119 I HA 0.064 4.234 4.170 0.000 0.000 0.257 119 I C 2.675 178.836 176.117 0.074 0.000 1.179 119 I CA 2.595 63.961 61.300 0.110 0.000 1.440 119 I CB -0.483 37.558 38.000 0.068 0.000 1.087 119 I HN 0.673 nan 8.210 nan 0.000 0.440 120 G N -0.474 108.341 108.800 0.024 0.000 2.448 120 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 120 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 120 G C 1.509 176.608 174.900 0.331 0.000 1.127 120 G CA 1.058 46.221 45.100 0.106 0.000 0.766 120 G HN 0.371 nan 8.290 nan 0.000 0.552 121 V N 1.099 121.155 119.914 0.236 0.000 2.492 121 V HA -0.073 4.047 4.120 0.000 0.000 0.241 121 V C 3.214 179.426 176.094 0.197 0.000 1.041 121 V CA 2.153 64.606 62.300 0.254 0.000 1.057 121 V CB -0.344 31.618 31.823 0.232 0.000 0.711 121 V HN 0.582 nan 8.190 nan 0.000 0.468 122 T N -1.246 113.418 114.554 0.184 0.000 2.915 122 T HA -0.129 4.221 4.350 0.000 0.000 0.269 122 T C 1.872 176.641 174.700 0.116 0.000 1.071 122 T CA 1.528 63.720 62.100 0.154 0.000 1.132 122 T CB -0.474 68.500 68.868 0.177 0.000 0.878 122 T HN 0.342 nan 8.240 nan 0.000 0.479 123 I N 0.704 121.356 120.570 0.136 0.000 2.493 123 I HA -0.005 4.165 4.170 0.000 0.000 0.254 123 I C 2.093 178.288 176.117 0.131 0.000 1.160 123 I CA 0.898 62.277 61.300 0.132 0.000 1.445 123 I CB -0.138 37.964 38.000 0.170 0.000 1.086 123 I HN 0.250 nan 8.210 nan 0.000 0.433 124 L N -0.179 121.132 121.223 0.147 0.000 2.131 124 L HA -0.209 4.131 4.340 0.000 0.000 0.210 124 L C 2.212 179.104 176.870 0.037 0.000 1.092 124 L CA 1.109 55.998 54.840 0.083 0.000 0.759 124 L CB -0.638 41.470 42.059 0.082 0.000 0.903 124 L HN 0.296 nan 8.230 nan 0.000 0.435 125 L N -0.506 120.746 121.223 0.048 0.000 2.465 125 L HA -0.109 4.231 4.340 0.000 0.000 0.224 125 L C 2.229 179.112 176.870 0.020 0.000 1.145 125 L CA 0.305 55.160 54.840 0.025 0.000 0.834 125 L CB -0.275 41.804 42.059 0.033 0.000 0.944 125 L HN 0.343 nan 8.230 nan 0.000 0.451 126 Q N -0.103 119.716 119.800 0.031 0.000 2.408 126 Q HA 0.268 4.608 4.340 0.000 0.000 0.205 126 Q C 0.856 176.866 176.000 0.016 0.000 0.919 126 Q CA 0.292 56.109 55.803 0.023 0.000 0.932 126 Q CB 0.097 28.853 28.738 0.031 0.000 1.058 126 Q HN 0.354 nan 8.270 nan 0.000 0.517 127 A N 1.392 124.218 122.820 0.010 0.000 2.302 127 A HA 0.226 4.546 4.320 0.000 0.000 0.285 127 A C 0.457 178.024 177.584 -0.028 0.000 1.105 127 A CA -0.428 51.605 52.037 -0.007 0.000 0.816 127 A CB 0.552 19.539 19.000 -0.023 0.000 1.067 127 A HN -0.027 nan 8.150 nan 0.000 0.489 128 D N 0.071 120.452 120.400 -0.032 0.000 2.162 128 D HA 0.073 4.713 4.640 0.000 0.000 0.203 128 D C 0.127 176.377 176.300 -0.084 0.000 0.967 128 D CA 1.397 55.373 54.000 -0.040 0.000 0.840 128 D CB 0.005 40.794 40.800 -0.019 0.000 0.972 128 D HN 0.445 nan 8.370 nan 0.000 0.482 129 L N 0.319 121.461 121.223 -0.135 0.000 2.422 129 L HA 0.482 4.822 4.340 0.000 0.000 0.264 129 L C -1.017 175.609 176.870 -0.406 0.000 0.984 129 L CA -0.841 53.821 54.840 -0.296 0.000 0.819 129 L CB 3.261 45.136 42.059 -0.307 0.000 1.330 129 L HN -0.373 nan 8.230 nan 0.000 0.410 130 V N 2.199 121.775 119.914 -0.563 0.000 2.577 130 V HA 0.527 4.647 4.120 0.000 0.000 0.303 130 V C -1.009 174.731 176.094 -0.589 0.000 1.042 130 V CA -0.426 61.609 62.300 -0.442 0.000 0.872 130 V CB 1.893 33.592 31.823 -0.207 0.000 0.998 130 V HN 0.393 nan 8.190 nan 0.000 0.423 131 F N 2.672 122.628 119.950 0.010 0.000 2.508 131 F HA 0.905 5.432 4.527 -0.000 0.000 0.325 131 F C 0.444 176.266 175.800 0.038 0.000 1.090 131 F CA -0.580 57.437 58.000 0.028 0.000 0.945 131 F CB 2.084 41.103 39.000 0.031 0.000 1.156 131 F HN 0.607 nan 8.300 nan 0.000 0.463 132 A N 1.441 124.403 122.820 0.235 0.000 2.527 132 A HA 0.757 5.077 4.320 0.000 0.000 0.293 132 A C -1.410 176.240 177.584 0.109 0.000 1.117 132 A CA -0.687 51.447 52.037 0.162 0.000 0.723 132 A CB 1.454 20.598 19.000 0.240 0.000 1.313 132 A HN 0.695 nan 8.150 nan 0.000 0.411 133 D N -0.684 119.739 120.400 0.039 0.000 2.494 133 D HA 0.259 4.899 4.640 0.000 0.000 0.259 133 D C 0.282 176.590 176.300 0.015 0.000 1.109 133 D CA -0.690 53.316 54.000 0.010 0.000 1.040 133 D CB 0.549 41.319 40.800 -0.049 0.000 1.175 133 D HN 0.248 nan 8.370 nan 0.000 0.584 134 N N -1.568 117.135 118.700 0.005 0.000 2.550 134 N HA -0.092 4.648 4.740 0.000 0.000 0.186 134 N C 1.248 176.749 175.510 -0.015 0.000 1.110 134 N CA 1.211 54.268 53.050 0.013 0.000 0.912 134 N CB -0.238 38.255 38.487 0.009 0.000 0.968 134 N HN 0.586 nan 8.380 nan 0.000 0.448 135 T N -3.332 111.196 114.554 -0.043 0.000 3.113 135 T HA 0.275 4.625 4.350 0.000 0.000 0.256 135 T C 0.738 175.367 174.700 -0.118 0.000 1.131 135 T CA -0.055 62.004 62.100 -0.069 0.000 1.074 135 T CB -0.221 68.605 68.868 -0.071 0.000 0.944 135 T HN 0.162 nan 8.240 nan 0.000 0.516 136 A N 1.543 124.274 122.820 -0.147 0.000 2.488 136 A HA 0.601 4.921 4.320 0.000 0.000 0.249 136 A C -0.143 177.172 177.584 -0.448 0.000 1.083 136 A CA -0.275 51.545 52.037 -0.362 0.000 0.768 136 A CB -0.148 18.601 19.000 -0.417 0.000 1.017 136 A HN 0.631 nan 8.150 nan 0.000 0.496 137 L N 2.931 123.801 121.223 -0.588 0.000 2.404 137 L HA 0.494 4.834 4.340 0.000 0.000 0.272 137 L C -1.219 175.292 176.870 -0.599 0.000 0.980 137 L CA -0.178 54.400 54.840 -0.437 0.000 0.836 137 L CB 1.345 43.264 42.059 -0.232 0.000 1.238 137 L HN 0.705 nan 8.230 nan 0.000 0.408 138 F N 1.632 121.264 119.950 -0.530 0.000 2.483 138 F HA 0.690 5.217 4.527 0.000 0.000 0.329 138 F C 0.202 175.544 175.800 -0.764 0.000 1.064 138 F CA -0.487 57.057 58.000 -0.761 0.000 0.986 138 F CB 1.754 39.926 39.000 -1.379 0.000 1.218 138 F HN 0.381 nan 8.300 nan 0.000 0.484 139 Q N 1.871 121.537 119.800 -0.223 0.000 2.438 139 Q HA 0.469 4.809 4.340 0.000 0.000 0.272 139 Q C -1.931 174.055 176.000 -0.022 0.000 0.994 139 Q CA -0.498 55.275 55.803 -0.049 0.000 0.887 139 Q CB 2.312 31.006 28.738 -0.072 0.000 1.432 139 Q HN 0.739 nan 8.270 nan 0.000 0.392 140 I N 5.159 125.738 120.570 0.015 0.000 2.412 140 I HA 0.302 4.472 4.170 0.000 0.000 0.279 140 I C -1.848 174.069 176.117 -0.332 0.000 1.063 140 I CA -1.817 59.315 61.300 -0.280 0.000 1.193 140 I CB 1.278 39.209 38.000 -0.116 0.000 1.370 140 I HN 0.425 nan 8.210 nan 0.000 0.479 141 P HA 0.064 nan 4.420 nan 0.000 0.257 141 P C 1.231 178.457 177.300 -0.124 0.000 1.281 141 P CA 0.207 63.179 63.100 -0.213 0.000 0.826 141 P CB 0.090 31.686 31.700 -0.173 0.000 1.237 142 F N 0.426 120.400 119.950 0.040 0.000 2.091 142 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 142 F C 2.516 178.319 175.800 0.005 0.000 1.103 142 F CA 0.920 58.938 58.000 0.031 0.000 1.228 142 F CB -2.049 37.015 39.000 0.106 0.000 0.984 142 F HN -0.212 nan 8.300 nan 0.000 0.477 143 V N 0.252 120.276 119.914 0.183 0.000 2.332 143 V HA -0.288 3.832 4.120 0.000 0.000 0.248 143 V C 2.412 178.536 176.094 0.051 0.000 1.055 143 V CA 2.204 64.562 62.300 0.097 0.000 1.038 143 V CB -1.148 30.724 31.823 0.081 0.000 0.651 143 V HN 0.534 nan 8.190 nan 0.000 0.450 144 S N -0.583 115.142 115.700 0.041 0.000 2.489 144 S HA 0.049 4.519 4.470 0.000 0.000 0.228 144 S C 1.692 176.303 174.600 0.019 0.000 0.995 144 S CA 0.754 58.968 58.200 0.024 0.000 0.934 144 S CB -0.413 62.798 63.200 0.018 0.000 0.771 144 S HN 0.530 nan 8.310 nan 0.000 0.522 145 L N 1.121 122.356 121.223 0.020 0.000 2.599 145 L HA 0.280 4.620 4.340 0.000 0.000 0.230 145 L C 1.845 178.727 176.870 0.020 0.000 1.141 145 L CA 0.433 55.278 54.840 0.008 0.000 0.877 145 L CB -0.669 41.371 42.059 -0.031 0.000 1.009 145 L HN 0.587 nan 8.230 nan 0.000 0.447 146 G N -0.193 108.617 108.800 0.015 0.000 2.143 146 G HA2 -0.256 3.704 3.960 0.000 0.000 0.249 146 G HA3 -0.256 3.704 3.960 0.000 0.000 0.249 146 G C 0.242 175.114 174.900 -0.047 0.000 0.981 146 G CA 0.370 45.468 45.100 -0.003 0.000 0.665 146 G HN 0.253 nan 8.290 nan 0.000 0.528 147 L N -0.394 120.792 121.223 -0.062 0.000 2.884 147 L HA 0.904 5.244 4.340 0.000 0.000 0.199 147 L C 1.205 178.032 176.870 -0.071 0.000 1.828 147 L CA -0.171 54.550 54.840 -0.200 0.000 2.124 147 L CB 0.862 42.702 42.059 -0.364 0.000 2.736 147 L HN 0.606 nan 8.230 nan 0.000 0.592 148 S N -2.552 113.124 115.700 -0.040 0.000 2.661 148 S HA 0.531 5.001 4.470 0.000 0.000 0.268 148 S C -3.013 171.658 174.600 0.118 0.000 1.162 148 S CA -1.138 57.107 58.200 0.074 0.000 0.817 148 S CB 1.133 64.346 63.200 0.021 0.000 1.141 148 S HN 0.114 nan 8.310 nan 0.000 0.477 149 P HA 0.415 nan 4.420 nan 0.000 0.272 149 P C -0.660 176.592 177.300 -0.079 0.000 1.223 149 P CA -0.076 63.077 63.100 0.088 0.000 0.784 149 P CB 0.296 32.069 31.700 0.122 0.000 0.923 150 E N -0.149 119.905 120.200 -0.244 0.000 2.450 150 E HA 0.603 4.953 4.350 0.000 0.000 0.272 150 E C 0.191 176.762 176.600 -0.048 0.000 0.967 150 E CA -1.164 55.121 56.400 -0.192 0.000 0.818 150 E CB 0.267 29.624 29.700 -0.572 0.000 1.401 150 E HN 0.474 nan 8.360 nan 0.000 0.450 151 G N -0.695 108.094 108.800 -0.019 0.000 2.166 151 G HA2 -0.123 3.837 3.960 0.000 0.000 0.260 151 G HA3 -0.123 3.837 3.960 0.000 0.000 0.260 151 G C 1.028 175.952 174.900 0.039 0.000 0.986 151 G CA 0.679 45.787 45.100 0.014 0.000 0.683 151 G HN 1.776 nan 8.290 nan 0.000 0.527 152 G N -1.447 107.379 108.800 0.043 0.000 2.143 152 G HA2 0.092 4.052 3.960 0.000 0.000 0.249 152 G HA3 0.092 4.052 3.960 0.000 0.000 0.249 152 G C 1.515 176.444 174.900 0.048 0.000 0.981 152 G CA 1.254 46.378 45.100 0.041 0.000 0.665 152 G HN 2.068 nan 8.290 nan 0.000 0.528 153 A N 0.716 123.576 122.820 0.066 0.000 1.972 153 A HA 0.204 4.524 4.320 0.000 0.000 0.219 153 A C 2.680 180.301 177.584 0.061 0.000 1.169 153 A CA 2.456 54.538 52.037 0.075 0.000 0.635 153 A CB -0.739 18.340 19.000 0.133 0.000 0.810 153 A HN 1.755 nan 8.150 nan 0.000 0.446 154 S N -0.709 115.034 115.700 0.071 0.000 2.419 154 S HA -0.251 4.219 4.470 0.000 0.000 0.235 154 S C 1.758 176.392 174.600 0.056 0.000 1.019 154 S CA 1.671 59.912 58.200 0.068 0.000 0.982 154 S CB -0.297 62.955 63.200 0.086 0.000 0.789 154 S HN 0.744 nan 8.310 nan 0.000 0.490 155 Q N 0.023 119.852 119.800 0.049 0.000 2.548 155 Q HA 0.373 4.713 4.340 0.000 0.000 0.230 155 Q C 2.229 178.243 176.000 0.024 0.000 0.899 155 Q CA 0.280 56.108 55.803 0.041 0.000 0.936 155 Q CB -0.099 28.664 28.738 0.041 0.000 1.114 155 Q HN 0.430 nan 8.270 nan 0.000 0.606 156 L N 0.709 121.945 121.223 0.020 0.000 2.083 156 L HA -0.171 4.169 4.340 0.000 0.000 0.209 156 L C 2.294 179.163 176.870 -0.001 0.000 1.083 156 L CA 0.715 55.561 54.840 0.010 0.000 0.752 156 L CB -0.330 41.737 42.059 0.014 0.000 0.899 156 L HN 0.216 nan 8.230 nan 0.000 0.433 157 L N -0.661 120.560 121.223 -0.003 0.000 2.109 157 L HA -0.096 4.244 4.340 0.000 0.000 0.207 157 L C 2.350 179.185 176.870 -0.057 0.000 1.086 157 L CA 1.367 56.188 54.840 -0.032 0.000 0.760 157 L CB -0.245 41.795 42.059 -0.032 0.000 0.910 157 L HN -0.105 nan 8.230 nan 0.000 0.437 158 V N -0.264 119.621 119.914 -0.049 0.000 2.332 158 V HA -0.327 3.793 4.120 0.000 0.000 0.248 158 V C 2.560 178.646 176.094 -0.014 0.000 1.055 158 V CA 2.034 64.306 62.300 -0.046 0.000 1.038 158 V CB -0.618 31.214 31.823 0.015 0.000 0.651 158 V HN 0.455 nan 8.190 nan 0.000 0.450 159 K N -0.443 119.955 120.400 -0.004 0.000 2.057 159 K HA -0.223 4.097 4.320 0.000 0.000 0.206 159 K C 2.276 178.867 176.600 -0.015 0.000 1.050 159 K CA 1.581 57.867 56.287 -0.002 0.000 0.935 159 K CB -0.155 32.348 32.500 0.005 0.000 0.715 159 K HN 0.349 nan 8.250 nan 0.000 0.439 160 Q N 0.408 120.192 119.800 -0.025 0.000 2.137 160 Q HA 0.005 4.345 4.340 0.000 0.000 0.198 160 Q C 1.478 177.448 176.000 -0.050 0.000 0.960 160 Q CA 1.660 57.442 55.803 -0.035 0.000 0.847 160 Q CB 0.134 28.849 28.738 -0.038 0.000 0.915 160 Q HN 0.261 nan 8.270 nan 0.000 0.448 161 A N -1.198 121.583 122.820 -0.065 0.000 2.288 161 A HA 0.592 4.912 4.320 0.000 0.000 0.216 161 A C 0.708 178.250 177.584 -0.070 0.000 1.199 161 A CA 0.497 52.483 52.037 -0.085 0.000 0.891 161 A CB 0.007 18.929 19.000 -0.130 0.000 0.923 161 A HN 0.531 nan 8.150 nan 0.000 0.500 162 G N -2.042 106.727 108.800 -0.051 0.000 2.719 162 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 162 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 162 G C 0.088 174.964 174.900 -0.040 0.000 1.201 162 G CA 0.016 45.097 45.100 -0.032 0.000 0.768 162 G HN 0.739 nan 8.290 nan 0.000 0.629 163 Y N 0.677 120.891 120.300 -0.143 0.000 2.097 163 Y HA -0.182 4.368 4.550 0.000 0.000 0.282 163 Y C 2.799 178.613 175.900 -0.142 0.000 1.152 163 Y CA 2.908 60.911 58.100 -0.162 0.000 1.136 163 Y CB -0.258 38.075 38.460 -0.212 0.000 0.975 163 Y HN 0.812 nan 8.280 nan 0.000 0.498 164 H N -1.140 117.974 119.070 0.075 0.000 2.319 164 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 164 H C 2.122 177.337 175.328 -0.189 0.000 1.092 164 H CA 1.426 57.452 56.048 -0.036 0.000 1.302 164 H CB -0.002 29.764 29.762 0.006 0.000 1.373 164 H HN 0.083 nan 8.280 nan 0.000 0.497 165 K N 0.994 121.368 120.400 -0.044 0.000 2.103 165 K HA -0.007 4.313 4.320 0.000 0.000 0.204 165 K C 2.196 178.652 176.600 -0.240 0.000 1.052 165 K CA 1.081 57.281 56.287 -0.145 0.000 0.945 165 K CB -0.280 32.137 32.500 -0.138 0.000 0.722 165 K HN 0.245 nan 8.250 nan 0.000 0.443 166 A N 0.577 123.237 122.820 -0.265 0.000 1.902 166 A HA -0.058 4.262 4.320 0.000 0.000 0.217 166 A C 2.369 179.717 177.584 -0.393 0.000 1.181 166 A CA 2.023 53.881 52.037 -0.299 0.000 0.623 166 A CB -1.073 17.758 19.000 -0.282 0.000 0.818 166 A HN 0.394 nan 8.150 nan 0.000 0.443 167 A N -0.298 122.159 122.820 -0.605 0.000 1.933 167 A HA -0.193 4.127 4.320 0.000 0.000 0.218 167 A C 2.039 179.251 177.584 -0.620 0.000 1.175 167 A CA 1.831 53.338 52.037 -0.885 0.000 0.628 167 A CB -0.559 17.750 19.000 -1.152 0.000 0.814 167 A HN 0.707 nan 8.150 nan 0.000 0.444 168 E N -0.009 119.971 120.200 -0.366 0.000 2.085 168 E HA -0.186 4.164 4.350 0.000 0.000 0.194 168 E C 1.878 178.392 176.600 -0.143 0.000 0.994 168 E CA 1.359 57.638 56.400 -0.203 0.000 0.801 168 E CB -0.221 29.383 29.700 -0.161 0.000 0.743 168 E HN 0.645 nan 8.360 nan 0.000 0.453 169 L N 0.350 121.452 121.223 -0.202 0.000 2.109 169 L HA -0.102 4.238 4.340 0.000 0.000 0.207 169 L C 2.558 179.409 176.870 -0.033 0.000 1.086 169 L CA 0.501 55.239 54.840 -0.169 0.000 0.760 169 L CB -0.238 41.612 42.059 -0.348 0.000 0.910 169 L HN 0.222 nan 8.230 nan 0.000 0.437 170 L N -1.559 119.650 121.223 -0.024 0.000 2.068 170 L HA -0.112 4.228 4.340 0.000 0.000 0.204 170 L C 2.551 179.579 176.870 0.262 0.000 1.076 170 L CA 0.893 55.804 54.840 0.119 0.000 0.753 170 L CB -0.386 41.754 42.059 0.135 0.000 0.910 170 L HN 0.108 nan 8.230 nan 0.000 0.439 171 F N 0.467 120.408 119.950 -0.015 0.000 2.146 171 F HA -0.160 4.367 4.527 0.000 0.000 0.298 171 F C 2.945 178.750 175.800 0.009 0.000 1.096 171 F CA 1.620 59.622 58.000 0.005 0.000 1.275 171 F CB -1.492 37.509 39.000 0.002 0.000 1.008 171 F HN 0.199 nan 8.300 nan 0.000 0.480 172 T N -2.388 112.285 114.554 0.199 0.000 3.043 172 T HA 0.317 4.667 4.350 0.000 0.000 0.263 172 T C 1.536 176.289 174.700 0.089 0.000 1.094 172 T CA 0.644 62.815 62.100 0.118 0.000 1.127 172 T CB -0.406 68.510 68.868 0.079 0.000 0.905 172 T HN 0.383 nan 8.240 nan 0.000 0.490 173 A N 1.482 124.356 122.820 0.090 0.000 2.826 173 A HA -0.217 4.103 4.320 0.000 0.000 0.274 173 A C 0.571 178.199 177.584 0.075 0.000 1.443 173 A CA 1.357 53.433 52.037 0.064 0.000 0.833 173 A CB -2.603 16.421 19.000 0.040 0.000 1.023 173 A HN 0.998 nan 8.150 nan 0.000 0.600 174 K N -0.112 120.351 120.400 0.105 0.000 2.168 174 K HA 0.549 4.869 4.320 0.000 0.000 0.258 174 K C -0.024 176.700 176.600 0.207 0.000 1.010 174 K CA -0.521 55.840 56.287 0.123 0.000 0.929 174 K CB 0.889 33.455 32.500 0.110 0.000 0.998 174 K HN 0.331 nan 8.250 nan 0.000 0.479 175 K N 0.935 121.420 120.400 0.141 0.000 2.202 175 K HA 0.242 4.562 4.320 0.000 0.000 0.264 175 K C -0.532 176.214 176.600 0.243 0.000 1.010 175 K CA -0.346 56.008 56.287 0.111 0.000 0.940 175 K CB 0.292 32.801 32.500 0.015 0.000 0.983 175 K HN 0.603 nan 8.250 nan 0.000 0.475 176 F N -0.901 119.107 119.950 0.096 0.000 2.654 176 F HA 0.410 4.937 4.527 0.000 0.000 0.308 176 F C -0.800 175.123 175.800 0.204 0.000 1.108 176 F CA -1.470 56.595 58.000 0.108 0.000 0.957 176 F CB 0.799 39.837 39.000 0.063 0.000 1.309 176 F HN 0.512 nan 8.300 nan 0.000 0.446 177 N N 1.160 120.051 118.700 0.317 0.000 2.538 177 N HA 0.613 5.353 4.740 0.000 0.000 0.292 177 N C 0.582 176.312 175.510 0.366 0.000 1.262 177 N CA -0.299 52.894 53.050 0.238 0.000 0.976 177 N CB 0.441 39.014 38.487 0.144 0.000 1.161 177 N HN 0.880 nan 8.380 nan 0.000 0.598 178 A N -0.924 122.082 122.820 0.310 0.000 1.969 178 A HA -0.142 4.178 4.320 0.000 0.000 0.218 178 A C 1.927 179.627 177.584 0.193 0.000 1.169 178 A CA 1.705 53.955 52.037 0.354 0.000 0.635 178 A CB -0.987 18.168 19.000 0.258 0.000 0.810 178 A HN 0.811 nan 8.150 nan 0.000 0.445 179 E N -0.147 120.140 120.200 0.146 0.000 2.106 179 E HA -0.098 4.252 4.350 0.000 0.000 0.192 179 E C 1.947 178.595 176.600 0.080 0.000 0.984 179 E CA 1.913 58.369 56.400 0.093 0.000 0.806 179 E CB -0.595 29.148 29.700 0.072 0.000 0.750 179 E HN 0.470 nan 8.360 nan 0.000 0.458 180 T N 0.109 114.738 114.554 0.124 0.000 2.746 180 T HA -0.123 4.227 4.350 0.000 0.000 0.267 180 T C 1.792 176.510 174.700 0.031 0.000 1.039 180 T CA 1.553 63.705 62.100 0.086 0.000 1.142 180 T CB -0.491 68.478 68.868 0.170 0.000 0.866 180 T HN 0.349 nan 8.240 nan 0.000 0.444 181 A N 0.883 123.769 122.820 0.109 0.000 1.969 181 A HA 0.035 4.355 4.320 0.000 0.000 0.218 181 A C 2.228 179.749 177.584 -0.105 0.000 1.169 181 A CA 1.141 53.126 52.037 -0.086 0.000 0.635 181 A CB -0.680 17.960 19.000 -0.600 0.000 0.810 181 A HN 0.426 nan 8.150 nan 0.000 0.445 182 L N -0.292 120.911 121.223 -0.032 0.000 2.044 182 L HA -0.161 4.179 4.340 0.000 0.000 0.205 182 L C 2.478 179.329 176.870 -0.031 0.000 1.075 182 L CA 2.091 56.919 54.840 -0.021 0.000 0.747 182 L CB -0.553 41.519 42.059 0.022 0.000 0.903 182 L HN 0.470 nan 8.230 nan 0.000 0.435 183 Q N -0.508 119.276 119.800 -0.027 0.000 2.181 183 Q HA -0.154 4.186 4.340 0.000 0.000 0.205 183 Q C 1.944 177.906 176.000 -0.063 0.000 0.980 183 Q CA 1.452 57.233 55.803 -0.037 0.000 0.862 183 Q CB -0.327 28.392 28.738 -0.033 0.000 0.905 183 Q HN 0.686 nan 8.270 nan 0.000 0.429 184 A N -0.213 122.548 122.820 -0.098 0.000 2.251 184 A HA 0.306 4.626 4.320 0.000 0.000 0.209 184 A C 1.492 179.014 177.584 -0.103 0.000 1.187 184 A CA 0.715 52.676 52.037 -0.126 0.000 0.823 184 A CB -0.157 18.716 19.000 -0.210 0.000 0.846 184 A HN 0.451 nan 8.150 nan 0.000 0.486 185 G N -0.955 107.794 108.800 -0.084 0.000 2.148 185 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 185 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 185 G C 0.793 175.642 174.900 -0.085 0.000 0.981 185 G CA 0.566 45.623 45.100 -0.072 0.000 0.670 185 G HN 0.438 nan 8.290 nan 0.000 0.528 186 L N -0.871 120.285 121.223 -0.111 0.000 2.217 186 L HA 0.196 4.536 4.340 0.000 0.000 0.211 186 L C 1.132 177.927 176.870 -0.126 0.000 1.107 186 L CA 0.833 55.600 54.840 -0.122 0.000 0.783 186 L CB 0.034 41.988 42.059 -0.176 0.000 0.919 186 L HN 0.204 nan 8.230 nan 0.000 0.442 187 V N -0.489 119.353 119.914 -0.120 0.000 2.604 187 V HA 0.158 4.278 4.120 0.000 0.000 0.305 187 V C 0.250 176.295 176.094 -0.083 0.000 1.043 187 V CA -0.571 61.675 62.300 -0.089 0.000 0.888 187 V CB 1.895 33.703 31.823 -0.024 0.000 0.995 187 V HN 0.063 nan 8.190 nan 0.000 0.429 188 N N 2.049 120.666 118.700 -0.137 0.000 2.207 188 N HA 0.018 4.758 4.740 0.000 0.000 0.182 188 N C 0.351 175.875 175.510 0.023 0.000 1.020 188 N CA 0.852 53.842 53.050 -0.100 0.000 0.858 188 N CB 0.368 38.708 38.487 -0.244 0.000 0.991 188 N HN 0.809 nan 8.380 nan 0.000 0.427 189 E N -0.565 119.697 120.200 0.103 0.000 2.375 189 E HA 0.303 4.653 4.350 0.000 0.000 0.280 189 E C -1.550 175.163 176.600 0.189 0.000 0.972 189 E CA -0.508 55.997 56.400 0.174 0.000 0.782 189 E CB 1.315 31.177 29.700 0.269 0.000 1.229 189 E HN -0.080 nan 8.360 nan 0.000 0.439 190 I N 4.106 124.753 120.570 0.128 0.000 2.325 190 I HA 0.329 4.499 4.170 0.000 0.000 0.291 190 I C 0.016 176.182 176.117 0.083 0.000 1.019 190 I CA -0.659 60.708 61.300 0.111 0.000 1.302 190 I CB 1.067 39.118 38.000 0.085 0.000 1.401 190 I HN 0.320 nan 8.210 nan 0.000 0.485 191 V N 1.361 121.317 119.914 0.070 0.000 3.074 191 V HA 0.653 4.773 4.120 0.000 0.000 0.314 191 V C 0.716 176.804 176.094 -0.009 0.000 1.117 191 V CA -0.237 62.074 62.300 0.018 0.000 1.014 191 V CB 1.313 33.124 31.823 -0.020 0.000 1.057 191 V HN 0.756 nan 8.190 nan 0.000 0.438 192 E N 0.344 120.527 120.200 -0.028 0.000 2.072 192 E HA -0.121 4.229 4.350 0.000 0.000 0.191 192 E C 0.795 177.360 176.600 -0.058 0.000 0.985 192 E CA 1.772 58.150 56.400 -0.037 0.000 0.801 192 E CB -0.176 29.504 29.700 -0.034 0.000 0.750 192 E HN 0.955 nan 8.360 nan 0.000 0.452 193 D N -1.615 118.744 120.400 -0.069 0.000 2.408 193 D HA 0.576 5.216 4.640 0.000 0.000 0.261 193 D C 0.827 177.076 176.300 -0.085 0.000 1.190 193 D CA 0.288 54.234 54.000 -0.091 0.000 0.910 193 D CB 0.799 41.559 40.800 -0.066 0.000 1.097 193 D HN 0.139 nan 8.370 nan 0.000 0.522 194 A N 3.428 126.184 122.820 -0.106 0.000 1.908 194 A HA -0.216 4.104 4.320 0.000 0.000 0.218 194 A C 1.289 178.969 177.584 0.161 0.000 1.181 194 A CA 1.297 53.339 52.037 0.008 0.000 0.627 194 A CB -0.555 18.449 19.000 0.007 0.000 0.818 194 A HN 0.596 nan 8.150 nan 0.000 0.445 195 Y N -0.485 119.805 120.300 -0.016 0.000 2.220 195 Y HA 0.096 4.646 4.550 -0.000 0.000 0.291 195 Y C 2.944 178.821 175.900 -0.038 0.000 1.129 195 Y CA 0.019 58.110 58.100 -0.015 0.000 1.161 195 Y CB -1.394 37.060 38.460 -0.010 0.000 0.997 195 Y HN 0.321 nan 8.280 nan 0.000 0.522 196 A N -0.238 122.642 122.820 0.101 0.000 1.902 196 A HA -0.170 4.150 4.320 0.000 0.000 0.217 196 A C 2.354 179.906 177.584 -0.054 0.000 1.181 196 A CA 2.267 54.314 52.037 0.016 0.000 0.623 196 A CB -1.205 17.788 19.000 -0.012 0.000 0.818 196 A HN 0.410 nan 8.150 nan 0.000 0.443 197 T N 0.247 114.724 114.554 -0.128 0.000 2.746 197 T HA -0.018 4.332 4.350 0.000 0.000 0.267 197 T C 2.216 176.697 174.700 -0.365 0.000 1.039 197 T CA 1.551 63.457 62.100 -0.324 0.000 1.142 197 T CB -0.424 68.118 68.868 -0.543 0.000 0.866 197 T HN 0.596 nan 8.240 nan 0.000 0.444 198 A N 1.233 123.953 122.820 -0.166 0.000 1.933 198 A HA -0.159 4.161 4.320 0.000 0.000 0.218 198 A C 2.259 179.871 177.584 0.048 0.000 1.175 198 A CA 1.985 54.056 52.037 0.056 0.000 0.628 198 A CB -0.681 18.438 19.000 0.198 0.000 0.814 198 A HN 0.466 nan 8.150 nan 0.000 0.444 199 Q N -0.016 119.796 119.800 0.019 0.000 2.079 199 Q HA 0.039 4.379 4.340 0.000 0.000 0.200 199 Q C 1.968 177.975 176.000 0.012 0.000 0.974 199 Q CA 2.170 57.985 55.803 0.020 0.000 0.840 199 Q CB -0.615 28.134 28.738 0.018 0.000 0.898 199 Q HN 0.506 nan 8.270 nan 0.000 0.430 200 A N -0.554 122.253 122.820 -0.021 0.000 1.930 200 A HA -0.135 4.185 4.320 0.000 0.000 0.217 200 A C 2.272 179.871 177.584 0.025 0.000 1.175 200 A CA 1.840 53.868 52.037 -0.015 0.000 0.627 200 A CB -0.974 17.992 19.000 -0.057 0.000 0.815 200 A HN 0.507 nan 8.150 nan 0.000 0.443 201 T N 0.406 114.969 114.554 0.014 0.000 2.708 201 T HA -0.016 4.334 4.350 0.000 0.000 0.266 201 T C 2.255 177.042 174.700 0.145 0.000 1.037 201 T CA 1.553 63.723 62.100 0.117 0.000 1.146 201 T CB -0.489 68.487 68.868 0.180 0.000 0.865 201 T HN 0.588 nan 8.240 nan 0.000 0.435 202 A N 1.349 124.234 122.820 0.109 0.000 1.908 202 A HA -0.208 4.112 4.320 0.000 0.000 0.218 202 A C 2.293 179.914 177.584 0.063 0.000 1.181 202 A CA 1.739 53.825 52.037 0.081 0.000 0.627 202 A CB -0.710 18.327 19.000 0.063 0.000 0.818 202 A HN 0.545 nan 8.150 nan 0.000 0.445 203 Q N -1.849 117.991 119.800 0.066 0.000 2.079 203 Q HA -0.205 4.135 4.340 0.000 0.000 0.200 203 Q C 2.098 178.152 176.000 0.089 0.000 0.974 203 Q CA 1.644 57.483 55.803 0.060 0.000 0.840 203 Q CB -0.288 28.481 28.738 0.051 0.000 0.898 203 Q HN 0.919 nan 8.270 nan 0.000 0.430 204 H N 0.735 119.815 119.070 0.016 0.000 2.319 204 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 204 H C 1.721 177.063 175.328 0.023 0.000 1.092 204 H CA 1.671 57.729 56.048 0.018 0.000 1.302 204 H CB -0.236 29.538 29.762 0.020 0.000 1.373 204 H HN 0.140 nan 8.280 nan 0.000 0.497 205 L N -0.069 121.103 121.223 -0.086 0.000 2.083 205 L HA -0.146 4.194 4.340 0.000 0.000 0.209 205 L C 2.657 179.470 176.870 -0.095 0.000 1.083 205 L CA 1.733 56.487 54.840 -0.144 0.000 0.752 205 L CB -0.865 41.172 42.059 -0.036 0.000 0.899 205 L HN 0.534 nan 8.230 nan 0.000 0.433 206 T N -2.793 111.738 114.554 -0.037 0.000 2.962 206 T HA -0.035 4.315 4.350 0.000 0.000 0.270 206 T C 1.704 176.386 174.700 -0.031 0.000 1.088 206 T CA 0.797 62.883 62.100 -0.023 0.000 1.127 206 T CB -0.151 68.716 68.868 -0.002 0.000 0.883 206 T HN 0.297 nan 8.240 nan 0.000 0.493 207 A N 0.582 123.378 122.820 -0.041 0.000 2.235 207 A HA 0.496 4.816 4.320 0.000 0.000 0.208 207 A C 0.966 178.516 177.584 -0.057 0.000 1.172 207 A CA -0.035 51.984 52.037 -0.029 0.000 0.786 207 A CB -0.417 18.589 19.000 0.011 0.000 0.804 207 A HN 0.585 nan 8.150 nan 0.000 0.479 208 L N -0.420 120.741 121.223 -0.102 0.000 2.387 208 L HA 0.380 4.720 4.340 0.000 0.000 0.266 208 L C -2.444 174.393 176.870 -0.055 0.000 1.059 208 L CA -2.459 52.324 54.840 -0.095 0.000 0.801 208 L CB 0.758 42.724 42.059 -0.154 0.000 1.223 208 L HN -0.076 nan 8.230 nan 0.000 0.456 209 P HA 0.049 nan 4.420 nan 0.000 0.271 209 P C 0.462 177.749 177.300 -0.021 0.000 1.226 209 P CA -0.144 62.942 63.100 -0.023 0.000 0.765 209 P CB 0.815 32.506 31.700 -0.015 0.000 0.835 210 L N 4.214 125.428 121.223 -0.015 0.000 2.042 210 L HA -0.233 4.107 4.340 0.000 0.000 0.210 210 L C 2.013 178.879 176.870 -0.007 0.000 1.076 210 L CA 2.259 57.092 54.840 -0.011 0.000 0.749 210 L CB -0.665 41.390 42.059 -0.007 0.000 0.893 210 L HN 0.397 nan 8.230 nan 0.000 0.432 211 A N -1.331 121.485 122.820 -0.006 0.000 1.898 211 A HA -0.164 4.156 4.320 0.000 0.000 0.216 211 A C 2.389 179.971 177.584 -0.002 0.000 1.181 211 A CA 1.810 53.846 52.037 -0.002 0.000 0.620 211 A CB -0.850 18.150 19.000 -0.001 0.000 0.819 211 A HN 0.510 nan 8.150 nan 0.000 0.442 212 S N -0.128 115.569 115.700 -0.005 0.000 2.359 212 S HA -0.124 4.346 4.470 0.000 0.000 0.224 212 S C 1.858 176.455 174.600 -0.005 0.000 1.035 212 S CA 1.538 59.735 58.200 -0.005 0.000 1.018 212 S CB -0.463 62.731 63.200 -0.009 0.000 0.876 212 S HN 0.508 nan 8.310 nan 0.000 0.448 213 L N 1.117 122.334 121.223 -0.009 0.000 2.017 213 L HA -0.142 4.198 4.340 0.000 0.000 0.208 213 L C 2.565 179.435 176.870 -0.000 0.000 1.073 213 L CA 1.411 56.246 54.840 -0.008 0.000 0.745 213 L CB -0.426 41.624 42.059 -0.015 0.000 0.894 213 L HN 0.270 nan 8.230 nan 0.000 0.432 214 K N -0.092 120.308 120.400 0.001 0.000 2.026 214 K HA -0.283 4.037 4.320 0.000 0.000 0.208 214 K C 2.224 178.829 176.600 0.008 0.000 1.048 214 K CA 1.779 58.069 56.287 0.005 0.000 0.929 214 K CB -0.001 32.502 32.500 0.005 0.000 0.713 214 K HN 0.087 nan 8.250 nan 0.000 0.439 215 Q N 0.129 119.933 119.800 0.007 0.000 2.119 215 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 215 Q C 1.631 177.639 176.000 0.013 0.000 0.972 215 Q CA 2.157 57.965 55.803 0.010 0.000 0.847 215 Q CB -0.236 28.506 28.738 0.007 0.000 0.903 215 Q HN 0.282 nan 8.270 nan 0.000 0.433 216 T N 0.347 114.907 114.554 0.010 0.000 2.737 216 T HA -0.125 4.225 4.350 0.000 0.000 0.265 216 T C 1.561 176.272 174.700 0.019 0.000 1.038 216 T CA 1.468 63.576 62.100 0.013 0.000 1.144 216 T CB -0.232 68.642 68.868 0.009 0.000 0.866 216 T HN 0.353 nan 8.240 nan 0.000 0.434 217 K N 1.042 121.452 120.400 0.017 0.000 2.097 217 K HA -0.042 4.278 4.320 0.000 0.000 0.206 217 K C 2.441 179.057 176.600 0.027 0.000 1.049 217 K CA 1.214 57.513 56.287 0.019 0.000 0.933 217 K CB -0.303 32.206 32.500 0.014 0.000 0.717 217 K HN 0.272 nan 8.250 nan 0.000 0.442 218 A N 1.085 123.921 122.820 0.027 0.000 1.902 218 A HA -0.124 4.196 4.320 0.000 0.000 0.217 218 A C 2.090 179.707 177.584 0.056 0.000 1.181 218 A CA 1.285 53.342 52.037 0.034 0.000 0.623 218 A CB -0.567 18.448 19.000 0.026 0.000 0.818 218 A HN 0.317 nan 8.150 nan 0.000 0.443 219 L N -1.143 120.111 121.223 0.052 0.000 2.046 219 L HA -0.197 4.143 4.340 0.000 0.000 0.208 219 L C 2.849 179.788 176.870 0.114 0.000 1.077 219 L CA 1.545 56.424 54.840 0.066 0.000 0.747 219 L CB -0.439 41.637 42.059 0.028 0.000 0.896 219 L HN 0.414 nan 8.230 nan 0.000 0.432 220 M N -0.593 119.059 119.600 0.086 0.000 2.213 220 M HA -0.181 4.299 4.480 0.000 0.000 0.263 220 M C 0.932 177.306 176.300 0.123 0.000 1.062 220 M CA 1.580 56.942 55.300 0.103 0.000 1.105 220 M CB -0.169 32.463 32.600 0.053 0.000 1.385 220 M HN 0.076 nan 8.290 nan 0.000 0.417 221 K N 0.083 120.528 120.400 0.075 0.000 2.965 221 K HA 0.108 4.428 4.320 0.000 0.000 0.216 221 K C 0.667 177.258 176.600 -0.015 0.000 1.164 221 K CA -0.080 56.210 56.287 0.005 0.000 1.153 221 K CB -0.218 32.280 32.500 -0.004 0.000 1.045 221 K HN 0.489 nan 8.250 nan 0.000 0.460 222 H N -0.064 119.008 119.070 0.003 0.000 2.456 222 H HA -0.104 4.452 4.556 0.000 0.000 0.296 222 H C 0.943 176.272 175.328 0.003 0.000 1.079 222 H CA 1.587 57.636 56.048 0.003 0.000 1.322 222 H CB -0.012 29.751 29.762 0.002 0.000 1.388 222 H HN 0.209 nan 8.280 nan 0.000 0.538 223 D N 0.848 120.823 120.400 -0.709 0.000 2.395 223 D HA -0.046 4.594 4.640 0.000 0.000 0.226 223 D C 1.706 177.889 176.300 -0.195 0.000 1.146 223 D CA -0.333 53.407 54.000 -0.433 0.000 0.830 223 D CB -0.175 40.324 40.800 -0.502 0.000 0.958 223 D HN 0.360 nan 8.370 nan 0.000 0.501 224 L N 1.096 122.241 121.223 -0.130 0.000 2.051 224 L HA -0.227 4.113 4.340 0.000 0.000 0.214 224 L C 1.262 178.103 176.870 -0.047 0.000 1.076 224 L CA 1.995 56.795 54.840 -0.067 0.000 0.758 224 L CB -0.559 41.478 42.059 -0.035 0.000 0.890 224 L HN -0.103 nan 8.230 nan 0.000 0.433 225 D N -1.107 119.267 120.400 -0.043 0.000 2.117 225 D HA -0.196 4.444 4.640 0.000 0.000 0.197 225 D C 2.208 178.491 176.300 -0.029 0.000 0.987 225 D CA 1.179 55.163 54.000 -0.027 0.000 0.829 225 D CB -0.065 40.724 40.800 -0.019 0.000 0.961 225 D HN 0.408 nan 8.370 nan 0.000 0.460 226 Q N 0.180 119.955 119.800 -0.042 0.000 2.119 226 Q HA 0.012 4.352 4.340 0.000 0.000 0.201 226 Q C 2.355 178.339 176.000 -0.026 0.000 0.972 226 Q CA 0.470 56.253 55.803 -0.034 0.000 0.847 226 Q CB -0.229 28.483 28.738 -0.044 0.000 0.903 226 Q HN 0.400 nan 8.270 nan 0.000 0.433 227 I N -0.216 120.332 120.570 -0.036 0.000 2.179 227 I HA -0.246 3.924 4.170 0.000 0.000 0.242 227 I C 1.652 177.765 176.117 -0.007 0.000 1.088 227 I CA 0.743 62.031 61.300 -0.020 0.000 1.357 227 I CB -0.317 37.665 38.000 -0.029 0.000 1.051 227 I HN 0.202 nan 8.210 nan 0.000 0.409 228 I N 0.924 121.487 120.570 -0.010 0.000 2.163 228 I HA -0.278 3.892 4.170 0.000 0.000 0.243 228 I C 2.459 178.573 176.117 -0.004 0.000 1.085 228 I CA 1.781 63.078 61.300 -0.005 0.000 1.347 228 I CB -1.290 36.706 38.000 -0.007 0.000 1.044 228 I HN 0.332 nan 8.210 nan 0.000 0.408 229 E N -0.087 120.110 120.200 -0.005 0.000 2.085 229 E HA -0.275 4.075 4.350 0.000 0.000 0.194 229 E C 2.377 178.994 176.600 0.028 0.000 0.994 229 E CA 1.748 58.150 56.400 0.002 0.000 0.801 229 E CB -0.269 29.427 29.700 -0.008 0.000 0.743 229 E HN 0.543 nan 8.360 nan 0.000 0.453 230 C N 0.518 119.835 119.300 0.029 0.000 2.453 230 C HA -0.107 4.353 4.460 0.000 0.000 0.277 230 C C 2.527 177.538 174.990 0.036 0.000 1.262 230 C CA 0.463 59.515 59.018 0.056 0.000 1.718 230 C CB -0.922 26.843 27.740 0.043 0.000 2.031 230 C HN 0.380 nan 8.230 nan 0.000 0.480 231 I N 1.174 121.753 120.570 0.015 0.000 2.194 231 I HA -0.223 3.947 4.170 0.000 0.000 0.246 231 I C 2.186 178.248 176.117 -0.091 0.000 1.093 231 I CA 2.112 63.414 61.300 0.003 0.000 1.355 231 I CB -0.575 37.445 38.000 0.033 0.000 1.046 231 I HN 0.396 nan 8.210 nan 0.000 0.413 232 D N -0.698 119.655 120.400 -0.079 0.000 2.149 232 D HA -0.207 4.433 4.640 0.000 0.000 0.201 232 D C 2.032 178.261 176.300 -0.118 0.000 0.972 232 D CA 1.366 55.284 54.000 -0.138 0.000 0.835 232 D CB -0.284 40.476 40.800 -0.067 0.000 0.966 232 D HN 0.444 nan 8.370 nan 0.000 0.476 233 H N 1.083 120.085 119.070 -0.114 0.000 2.403 233 H HA 0.076 4.632 4.556 -0.000 0.000 0.298 233 H C 1.712 176.989 175.328 -0.085 0.000 1.059 233 H CA 1.360 57.357 56.048 -0.085 0.000 1.363 233 H CB 0.117 29.851 29.762 -0.046 0.000 1.410 233 H HN 0.075 nan 8.280 nan 0.000 0.528 234 E N 0.097 120.141 120.200 -0.260 0.000 2.085 234 E HA -0.195 4.155 4.350 0.000 0.000 0.194 234 E C 2.315 178.760 176.600 -0.259 0.000 0.994 234 E CA 0.969 57.222 56.400 -0.244 0.000 0.801 234 E CB -0.189 29.459 29.700 -0.085 0.000 0.743 234 E HN 0.620 nan 8.360 nan 0.000 0.453 235 A N 1.297 123.832 122.820 -0.475 0.000 1.940 235 A HA -0.276 4.044 4.320 0.000 0.000 0.219 235 A C 2.034 179.383 177.584 -0.392 0.000 1.176 235 A CA 1.777 53.263 52.037 -0.919 0.000 0.631 235 A CB -0.477 17.553 19.000 -1.617 0.000 0.814 235 A HN 0.308 nan 8.150 nan 0.000 0.446 236 E N -0.120 119.915 120.200 -0.275 0.000 2.051 236 E HA -0.167 4.183 4.350 0.000 0.000 0.192 236 E C 1.854 178.403 176.600 -0.085 0.000 0.991 236 E CA 1.343 57.661 56.400 -0.136 0.000 0.799 236 E CB -0.247 29.407 29.700 -0.077 0.000 0.748 236 E HN 0.654 nan 8.360 nan 0.000 0.449 237 I N 0.370 120.852 120.570 -0.145 0.000 2.226 237 I HA -0.231 3.939 4.170 0.000 0.000 0.245 237 I C 2.267 178.384 176.117 -0.001 0.000 1.100 237 I CA 0.928 62.174 61.300 -0.090 0.000 1.374 237 I CB -0.311 37.595 38.000 -0.158 0.000 1.057 237 I HN 0.201 nan 8.210 nan 0.000 0.413 238 F N 1.059 120.943 119.950 -0.109 0.000 2.095 238 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 238 F C 2.537 178.357 175.800 0.034 0.000 1.104 238 F CA 1.653 59.636 58.000 -0.029 0.000 1.232 238 F CB -0.047 38.975 39.000 0.037 0.000 0.987 238 F HN -0.060 nan 8.300 nan 0.000 0.475 239 M N 0.033 119.781 119.600 0.248 0.000 2.229 239 M HA -0.200 4.280 4.480 0.000 0.000 0.264 239 M C 2.074 178.412 176.300 0.064 0.000 1.063 239 M CA 1.445 56.860 55.300 0.192 0.000 1.114 239 M CB -1.345 31.362 32.600 0.178 0.000 1.387 239 M HN 0.324 nan 8.290 nan 0.000 0.420 240 Q N -0.273 119.538 119.800 0.018 0.000 2.061 240 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 240 Q C 2.195 178.176 176.000 -0.032 0.000 0.984 240 Q CA 1.280 57.077 55.803 -0.010 0.000 0.846 240 Q CB -0.177 28.551 28.738 -0.017 0.000 0.902 240 Q HN 0.468 nan 8.270 nan 0.000 0.421 241 R N 0.031 120.488 120.500 -0.073 0.000 2.066 241 R HA -0.070 4.270 4.340 0.000 0.000 0.232 241 R C 2.352 178.597 176.300 -0.091 0.000 1.131 241 R CA 1.088 57.123 56.100 -0.109 0.000 0.955 241 R CB -0.983 29.197 30.300 -0.199 0.000 0.851 241 R HN 0.162 nan 8.270 nan 0.000 0.432 242 V N 1.933 121.787 119.914 -0.099 0.000 2.392 242 V HA -0.243 3.877 4.120 0.000 0.000 0.249 242 V C 2.130 178.230 176.094 0.010 0.000 1.059 242 V CA 1.797 64.112 62.300 0.025 0.000 1.051 242 V CB -0.484 31.453 31.823 0.190 0.000 0.658 242 V HN 0.393 nan 8.190 nan 0.000 0.455 243 Q N 0.143 119.944 119.800 0.002 0.000 2.403 243 Q HA 0.080 4.420 4.340 0.000 0.000 0.203 243 Q C 1.037 177.022 176.000 -0.026 0.000 0.932 243 Q CA 0.197 55.987 55.803 -0.021 0.000 0.945 243 Q CB 0.148 28.876 28.738 -0.016 0.000 1.045 243 Q HN 0.771 nan 8.270 nan 0.000 0.511 244 S N 0.378 116.063 115.700 -0.024 0.000 2.568 244 S HA 0.077 4.547 4.470 0.000 0.000 0.282 244 S C -1.959 172.629 174.600 -0.021 0.000 1.338 244 S CA -1.161 57.026 58.200 -0.022 0.000 1.045 244 S CB 0.803 63.990 63.200 -0.022 0.000 0.873 244 S HN -0.098 nan 8.310 nan 0.000 0.516 245 P HA -0.137 nan 4.420 nan 0.000 0.217 245 P C 1.653 178.947 177.300 -0.010 0.000 1.150 245 P CA 1.226 64.317 63.100 -0.015 0.000 0.832 245 P CB -0.057 31.636 31.700 -0.012 0.000 0.787 246 E N -0.384 119.813 120.200 -0.006 0.000 2.204 246 E HA -0.176 4.174 4.350 0.000 0.000 0.194 246 E C 1.836 178.439 176.600 0.006 0.000 0.989 246 E CA 1.117 57.517 56.400 0.001 0.000 0.824 246 E CB -0.992 28.709 29.700 0.002 0.000 0.756 246 E HN 0.177 nan 8.360 nan 0.000 0.477 247 M N 0.995 120.595 119.600 0.000 0.000 2.123 247 M HA -0.020 4.460 4.480 0.000 0.000 0.263 247 M C 2.205 178.498 176.300 -0.013 0.000 1.069 247 M CA 0.959 56.262 55.300 0.005 0.000 1.133 247 M CB -0.502 32.100 32.600 0.003 0.000 1.356 247 M HN 0.208 nan 8.290 nan 0.000 0.415 248 L N 0.611 121.818 121.223 -0.028 0.000 2.043 248 L HA -0.204 4.136 4.340 0.000 0.000 0.212 248 L C 2.124 178.989 176.870 -0.009 0.000 1.075 248 L CA 2.011 56.830 54.840 -0.034 0.000 0.752 248 L CB -0.941 41.096 42.059 -0.037 0.000 0.891 248 L HN 0.410 nan 8.230 nan 0.000 0.432 249 E N -0.240 119.961 120.200 0.002 0.000 2.051 249 E HA -0.229 4.121 4.350 0.000 0.000 0.192 249 E C 2.146 178.766 176.600 0.034 0.000 0.991 249 E CA 1.391 57.800 56.400 0.015 0.000 0.799 249 E CB -0.415 29.294 29.700 0.014 0.000 0.748 249 E HN 0.655 nan 8.360 nan 0.000 0.449 250 A N 1.172 124.015 122.820 0.039 0.000 1.933 250 A HA -0.119 4.201 4.320 0.000 0.000 0.218 250 A C 2.582 180.223 177.584 0.096 0.000 1.175 250 A CA 1.240 53.319 52.037 0.069 0.000 0.628 250 A CB -0.577 18.460 19.000 0.063 0.000 0.814 250 A HN 0.114 nan 8.150 nan 0.000 0.444 251 V N -0.240 119.705 119.914 0.051 0.000 2.379 251 V HA -0.285 3.835 4.120 0.000 0.000 0.245 251 V C 2.609 178.763 176.094 0.100 0.000 1.044 251 V CA 2.115 64.446 62.300 0.052 0.000 1.036 251 V CB -0.873 30.926 31.823 -0.041 0.000 0.664 251 V HN 0.624 nan 8.190 nan 0.000 0.453 252 Q N -0.143 119.692 119.800 0.058 0.000 2.061 252 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 252 Q C 2.454 178.499 176.000 0.076 0.000 0.984 252 Q CA 1.977 57.812 55.803 0.053 0.000 0.846 252 Q CB -0.451 28.302 28.738 0.025 0.000 0.902 252 Q HN 0.675 nan 8.270 nan 0.000 0.421 253 A N 0.725 123.595 122.820 0.083 0.000 1.851 253 A HA -0.241 4.079 4.320 0.000 0.000 0.216 253 A C 1.905 179.552 177.584 0.106 0.000 1.195 253 A CA 1.541 53.625 52.037 0.078 0.000 0.622 253 A CB -1.120 17.926 19.000 0.077 0.000 0.831 253 A HN 0.483 nan 8.150 nan 0.000 0.444 254 F N 0.047 120.006 119.950 0.015 0.000 2.120 254 F HA -0.156 4.371 4.527 0.000 0.000 0.300 254 F C 1.364 177.174 175.800 0.017 0.000 1.095 254 F CA 1.110 59.122 58.000 0.021 0.000 1.249 254 F CB -0.090 38.930 39.000 0.034 0.000 0.995 254 F HN 0.087 nan 8.300 nan 0.000 0.480 255 M N 0.000 119.761 119.600 0.269 0.000 2.572 255 M HA 0.000 4.480 4.480 0.000 0.000 0.227 255 M CA 0.000 55.400 55.300 0.166 0.000 0.988 255 M CB 0.000 32.686 32.600 0.143 0.000 1.302 255 M HN 0.000 nan 8.290 nan 0.000 0.411