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 3f1y_1_A DATA FIRST_RESID 10 DATA SEQUENCE GPASAAEWFR QRSYDYGQFP PEDLARRKRE LGLTVSAVLP SRNVADTVGG DATA SEQUENCE IIDEIHALNE RAPLIDQILV VDADSEDGTA GVAASHGAEV YSENELMSGY DATA SEQUENCE GDAHGKGDAM WRALSVTRGD LVLYIDADTR DFRPQLAYGV LGPVLEVPGV DATA SEQUENCE RFVKAAYRRP XXXXXXXEED GGGRVTELTA KPLFNLFYPE LAGFVQPLAG DATA SEQUENCE EFVADRELFC SIPFLTGYAV ETGIMIDVLK KVGLGAMAQV DLGERQNRHQ DATA SEQUENCE HLRDLSRMSY AVVRAVARRL RQEGRLQQLR EPGLPESFFQ LSDYLHAVAT DATA SEQUENCE PEGLKLQEYV EELVERPPIN EVLRV 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.941 174.900 0.069 0.000 0.946 10 G CA 0.000 45.134 45.100 0.056 0.000 0.502 11 P HA 0.515 nan 4.420 nan 0.000 0.271 11 P C 0.838 178.187 177.300 0.081 0.000 1.216 11 P CA 0.218 63.389 63.100 0.118 0.000 0.776 11 P CB 1.518 33.339 31.700 0.201 0.000 0.881 12 A N 1.695 124.559 122.820 0.073 0.000 2.014 12 A HA 0.172 4.492 4.320 -0.000 0.000 0.218 12 A C 0.793 178.408 177.584 0.051 0.000 1.163 12 A CA 1.483 53.551 52.037 0.051 0.000 0.652 12 A CB -0.381 18.643 19.000 0.041 0.000 0.808 12 A HN 0.678 nan 8.150 nan 0.000 0.449 13 S N -4.622 111.122 115.700 0.073 0.000 2.636 13 S HA 0.598 5.068 4.470 -0.000 0.000 0.266 13 S C 0.707 175.375 174.600 0.113 0.000 1.147 13 S CA -0.073 58.167 58.200 0.067 0.000 0.815 13 S CB 0.838 64.069 63.200 0.052 0.000 1.119 13 S HN 1.038 nan 8.310 nan 0.000 0.470 14 A N 0.992 123.869 122.820 0.094 0.000 1.908 14 A HA 0.217 4.537 4.320 -0.000 0.000 0.218 14 A C 2.322 180.056 177.584 0.249 0.000 1.181 14 A CA 2.368 54.494 52.037 0.148 0.000 0.627 14 A CB -1.668 17.382 19.000 0.083 0.000 0.818 14 A HN 1.647 nan 8.150 nan 0.000 0.445 15 A N -0.562 122.344 122.820 0.144 0.000 1.902 15 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 15 A C 1.951 179.630 177.584 0.158 0.000 1.181 15 A CA 1.771 53.883 52.037 0.124 0.000 0.623 15 A CB -0.421 18.603 19.000 0.039 0.000 0.818 15 A HN 0.456 nan 8.150 nan 0.000 0.443 16 E N -1.227 119.053 120.200 0.134 0.000 2.072 16 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 16 E C 1.696 178.372 176.600 0.127 0.000 0.985 16 E CA 1.167 57.630 56.400 0.104 0.000 0.801 16 E CB -0.516 29.234 29.700 0.082 0.000 0.750 16 E HN 0.880 nan 8.360 nan 0.000 0.452 17 W N 0.931 122.243 121.300 0.020 0.000 2.335 17 W HA -0.240 4.420 4.660 -0.000 0.000 0.311 17 W C 2.157 178.657 176.519 -0.032 0.000 1.213 17 W CA 1.698 59.038 57.345 -0.009 0.000 1.274 17 W CB -0.736 28.715 29.460 -0.015 0.000 1.148 17 W HN 0.059 nan 8.180 nan 0.000 0.498 18 F N 1.603 121.558 119.950 0.007 0.000 2.120 18 F HA -0.280 4.247 4.527 -0.000 0.000 0.300 18 F C 2.799 178.336 175.800 -0.438 0.000 1.095 18 F CA 2.891 60.714 58.000 -0.295 0.000 1.249 18 F CB -0.734 38.270 39.000 0.006 0.000 0.995 18 F HN -0.090 nan 8.300 nan 0.000 0.480 19 R N 0.060 120.509 120.500 -0.085 0.000 2.066 19 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 19 R C 2.134 178.225 176.300 -0.348 0.000 1.131 19 R CA 2.015 58.017 56.100 -0.162 0.000 0.955 19 R CB -0.420 29.856 30.300 -0.039 0.000 0.851 19 R HN 0.386 nan 8.270 nan 0.000 0.432 20 Q N -0.977 118.610 119.800 -0.355 0.000 2.389 20 Q HA 0.083 4.423 4.340 -0.000 0.000 0.204 20 Q C 0.900 176.575 176.000 -0.542 0.000 0.944 20 Q CA 0.590 56.187 55.803 -0.343 0.000 0.908 20 Q CB 0.660 29.294 28.738 -0.174 0.000 1.002 20 Q HN 0.083 nan 8.270 nan 0.000 0.493 21 R N -0.789 119.181 120.500 -0.883 0.000 2.572 21 R HA 0.312 4.652 4.340 -0.000 0.000 0.370 21 R C -0.625 175.039 176.300 -1.061 0.000 1.005 21 R CA 0.043 55.589 56.100 -0.922 0.000 1.146 21 R CB 1.347 30.957 30.300 -1.150 0.000 1.390 21 R HN -0.085 nan 8.270 nan 0.000 0.553 22 S N 0.772 115.758 115.700 -1.190 0.000 2.454 22 S HA 0.638 5.108 4.470 -0.000 0.000 0.306 22 S C -0.929 173.140 174.600 -0.885 0.000 1.100 22 S CA -0.381 57.259 58.200 -0.932 0.000 1.087 22 S CB 1.194 63.741 63.200 -1.089 0.000 1.019 22 S HN 0.070 nan 8.310 nan 0.000 0.480 23 Y N 0.544 120.747 120.300 -0.161 0.000 2.633 23 Y HA 0.556 5.106 4.550 -0.000 0.000 0.339 23 Y C 0.028 175.921 175.900 -0.012 0.000 1.045 23 Y CA -1.268 56.806 58.100 -0.043 0.000 1.098 23 Y CB 1.202 39.768 38.460 0.176 0.000 1.296 23 Y HN 0.568 nan 8.280 nan 0.000 0.494 24 D N -1.073 119.406 120.400 0.133 0.000 2.269 24 D HA 0.178 4.818 4.640 -0.000 0.000 0.244 24 D C 0.188 176.546 176.300 0.098 0.000 0.992 24 D CA -0.636 53.404 54.000 0.067 0.000 0.894 24 D CB 0.946 41.700 40.800 -0.077 0.000 1.248 24 D HN 0.503 nan 8.370 nan 0.000 0.468 25 Y N 0.942 121.302 120.300 0.100 0.000 2.439 25 Y HA 0.195 4.745 4.550 -0.000 0.000 0.292 25 Y C 1.818 177.805 175.900 0.145 0.000 1.130 25 Y CA 0.667 58.866 58.100 0.166 0.000 1.254 25 Y CB -0.714 37.767 38.460 0.035 0.000 1.000 25 Y HN 0.356 nan 8.280 nan 0.000 0.554 26 G N 0.506 108.984 108.800 -0.538 0.000 2.501 26 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 26 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 26 G C 1.340 176.073 174.900 -0.278 0.000 1.114 26 G CA 0.720 45.563 45.100 -0.427 0.000 0.757 26 G HN 0.595 nan 8.290 nan 0.000 0.559 27 Q N -0.911 118.639 119.800 -0.416 0.000 2.451 27 Q HA 0.151 4.491 4.340 -0.000 0.000 0.206 27 Q C -0.308 175.231 176.000 -0.769 0.000 0.947 27 Q CA 0.175 55.580 55.803 -0.664 0.000 0.937 27 Q CB 0.282 28.462 28.738 -0.931 0.000 1.025 27 Q HN 0.537 nan 8.270 nan 0.000 0.511 28 F N 0.375 120.360 119.950 0.058 0.000 2.523 28 F HA 0.369 4.896 4.527 -0.000 0.000 0.322 28 F C -2.378 173.465 175.800 0.073 0.000 1.361 28 F CA -3.132 54.910 58.000 0.069 0.000 1.151 28 F CB 0.533 39.593 39.000 0.101 0.000 1.391 28 F HN -0.213 nan 8.300 nan 0.000 0.566 29 P HA 0.024 nan 4.420 nan 0.000 0.265 29 P C -1.892 175.325 177.300 -0.137 0.000 1.187 29 P CA -0.739 62.356 63.100 -0.008 0.000 0.766 29 P CB 0.569 32.256 31.700 -0.022 0.000 0.820 30 P HA -0.208 nan 4.420 nan 0.000 0.215 30 P C 1.308 178.481 177.300 -0.212 0.000 1.153 30 P CA 1.599 64.383 63.100 -0.526 0.000 0.853 30 P CB -0.122 31.200 31.700 -0.631 0.000 0.788 31 E N 0.267 120.384 120.200 -0.138 0.000 2.048 31 E HA -0.228 4.122 4.350 -0.000 0.000 0.202 31 E C 1.679 178.251 176.600 -0.047 0.000 1.021 31 E CA 1.480 57.837 56.400 -0.072 0.000 0.825 31 E CB -1.531 28.139 29.700 -0.051 0.000 0.756 31 E HN 0.314 nan 8.360 nan 0.000 0.454 32 D N 1.083 121.463 120.400 -0.034 0.000 2.116 32 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 32 D C 2.296 178.597 176.300 0.002 0.000 0.998 32 D CA 0.734 54.731 54.000 -0.005 0.000 0.836 32 D CB -0.467 40.344 40.800 0.019 0.000 0.951 32 D HN 0.124 nan 8.370 nan 0.000 0.449 33 L N 0.524 121.745 121.223 -0.002 0.000 2.012 33 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 33 L C 2.539 179.399 176.870 -0.016 0.000 1.073 33 L CA 1.339 56.178 54.840 -0.001 0.000 0.748 33 L CB -0.556 41.503 42.059 0.000 0.000 0.891 33 L HN 0.014 nan 8.230 nan 0.000 0.431 34 A N -0.219 122.582 122.820 -0.030 0.000 1.877 34 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 34 A C 2.423 179.998 177.584 -0.015 0.000 1.186 34 A CA 1.710 53.733 52.037 -0.023 0.000 0.620 34 A CB -0.612 18.370 19.000 -0.030 0.000 0.822 34 A HN 0.308 nan 8.150 nan 0.000 0.443 35 R N -0.874 119.617 120.500 -0.015 0.000 2.094 35 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 35 R C 2.457 178.753 176.300 -0.007 0.000 1.137 35 R CA 2.056 58.151 56.100 -0.010 0.000 0.943 35 R CB -0.244 30.052 30.300 -0.008 0.000 0.850 35 R HN 0.426 nan 8.270 nan 0.000 0.433 36 R N 1.316 121.813 120.500 -0.005 0.000 2.083 36 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 36 R C 2.106 178.401 176.300 -0.009 0.000 1.137 36 R CA 2.148 58.246 56.100 -0.004 0.000 0.951 36 R CB -0.405 29.894 30.300 -0.002 0.000 0.851 36 R HN 0.187 nan 8.270 nan 0.000 0.434 37 K N -0.416 119.977 120.400 -0.012 0.000 2.002 37 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 37 K C 2.364 178.959 176.600 -0.009 0.000 1.048 37 K CA 2.236 58.515 56.287 -0.012 0.000 0.930 37 K CB -0.257 32.236 32.500 -0.011 0.000 0.714 37 K HN 0.200 nan 8.250 nan 0.000 0.438 38 R N 1.559 122.055 120.500 -0.008 0.000 2.096 38 R HA -0.188 4.151 4.340 -0.000 0.000 0.240 38 R C 2.050 178.346 176.300 -0.006 0.000 1.139 38 R CA 2.199 58.295 56.100 -0.006 0.000 0.952 38 R CB -1.505 28.791 30.300 -0.006 0.000 0.854 38 R HN 0.607 nan 8.270 nan 0.000 0.436 39 E N 0.146 120.343 120.200 -0.005 0.000 2.118 39 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 39 E C 2.052 178.649 176.600 -0.004 0.000 0.992 39 E CA 1.292 57.690 56.400 -0.004 0.000 0.804 39 E CB -0.111 29.587 29.700 -0.003 0.000 0.741 39 E HN 0.527 nan 8.360 nan 0.000 0.458 40 L N -0.643 120.576 121.223 -0.006 0.000 2.492 40 L HA 0.070 4.410 4.340 -0.000 0.000 0.223 40 L C 1.302 178.168 176.870 -0.006 0.000 1.132 40 L CA 0.382 55.219 54.840 -0.006 0.000 0.850 40 L CB 0.055 42.109 42.059 -0.010 0.000 0.966 40 L HN 0.308 nan 8.230 nan 0.000 0.454 41 G N 0.758 109.555 108.800 -0.006 0.000 2.198 41 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 41 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 41 G C 0.101 174.998 174.900 -0.006 0.000 1.025 41 G CA -0.005 45.092 45.100 -0.005 0.000 0.769 41 G HN 0.229 nan 8.290 nan 0.000 0.507 42 L N 0.740 121.959 121.223 -0.007 0.000 2.343 42 L HA 0.711 5.051 4.340 -0.000 0.000 0.275 42 L C 1.085 177.951 176.870 -0.008 0.000 1.056 42 L CA -0.217 54.618 54.840 -0.008 0.000 0.804 42 L CB 1.700 43.752 42.059 -0.011 0.000 1.203 42 L HN 0.377 nan 8.230 nan 0.000 0.440 43 T N -0.681 113.868 114.554 -0.008 0.000 2.932 43 T HA 0.726 5.076 4.350 -0.000 0.000 0.289 43 T C -0.572 174.122 174.700 -0.010 0.000 1.039 43 T CA -0.760 61.335 62.100 -0.008 0.000 1.024 43 T CB 2.135 70.998 68.868 -0.008 0.000 1.090 43 T HN 0.200 nan 8.240 nan 0.000 0.496 44 V N 1.786 121.693 119.914 -0.012 0.000 2.525 44 V HA 0.509 4.629 4.120 -0.000 0.000 0.299 44 V C -0.214 175.861 176.094 -0.031 0.000 1.034 44 V CA -0.826 61.463 62.300 -0.019 0.000 0.863 44 V CB 1.905 33.722 31.823 -0.010 0.000 0.999 44 V HN 1.087 nan 8.190 nan 0.000 0.423 45 S N 3.682 119.349 115.700 -0.055 0.000 2.438 45 S HA 0.708 5.178 4.470 -0.000 0.000 0.293 45 S C 0.270 174.794 174.600 -0.127 0.000 1.141 45 S CA -0.368 57.782 58.200 -0.083 0.000 1.080 45 S CB 1.434 64.573 63.200 -0.103 0.000 0.978 45 S HN 1.008 nan 8.310 nan 0.000 0.479 46 A N 3.632 126.385 122.820 -0.112 0.000 2.289 46 A HA 0.637 4.957 4.320 -0.000 0.000 0.298 46 A C -0.374 177.107 177.584 -0.173 0.000 1.208 46 A CA -0.556 51.397 52.037 -0.140 0.000 0.845 46 A CB 0.296 19.244 19.000 -0.088 0.000 1.125 46 A HN 0.627 nan 8.150 nan 0.000 0.517 47 V N 4.092 123.853 119.914 -0.255 0.000 2.417 47 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 47 V C -0.412 175.622 176.094 -0.099 0.000 1.024 47 V CA -0.190 61.980 62.300 -0.216 0.000 0.861 47 V CB 1.189 32.774 31.823 -0.396 0.000 0.985 47 V HN 0.732 nan 8.190 nan 0.000 0.436 48 L N 7.536 128.723 121.223 -0.059 0.000 2.337 48 L HA 0.439 4.779 4.340 -0.000 0.000 0.269 48 L C -2.529 174.342 176.870 0.000 0.000 1.018 48 L CA -1.566 53.252 54.840 -0.037 0.000 0.876 48 L CB 1.746 43.754 42.059 -0.085 0.000 1.236 48 L HN 0.423 nan 8.230 nan 0.000 0.436 49 P HA 0.118 nan 4.420 nan 0.000 0.269 49 P C -0.818 176.495 177.300 0.022 0.000 1.252 49 P CA 0.042 63.168 63.100 0.043 0.000 0.780 49 P CB 0.785 32.519 31.700 0.057 0.000 0.829 50 S N 3.808 119.519 115.700 0.018 0.000 2.669 50 S HA 0.454 4.924 4.470 -0.000 0.000 0.315 50 S C -0.188 174.421 174.600 0.014 0.000 1.106 50 S CA -0.689 57.514 58.200 0.006 0.000 1.107 50 S CB 0.961 64.154 63.200 -0.011 0.000 0.990 50 S HN 0.312 nan 8.310 nan 0.000 0.471 51 R N 3.151 123.661 120.500 0.017 0.000 2.320 51 R HA 0.329 4.669 4.340 -0.000 0.000 0.319 51 R C -0.610 175.700 176.300 0.017 0.000 0.969 51 R CA -0.278 55.834 56.100 0.020 0.000 0.857 51 R CB 0.011 30.327 30.300 0.027 0.000 1.160 51 R HN 0.597 nan 8.270 nan 0.000 0.491 52 N N 2.920 121.628 118.700 0.013 0.000 2.696 52 N HA -0.138 4.602 4.740 -0.000 0.000 0.256 52 N C -0.222 175.293 175.510 0.008 0.000 1.031 52 N CA 1.339 54.396 53.050 0.011 0.000 0.730 52 N CB -0.900 37.597 38.487 0.016 0.000 0.894 52 N HN 0.465 nan 8.380 nan 0.000 0.544 53 V N -3.611 116.301 119.914 -0.003 0.000 2.854 53 V HA 0.605 4.725 4.120 -0.000 0.000 0.366 53 V C 1.584 177.661 176.094 -0.029 0.000 1.322 53 V CA 0.219 62.510 62.300 -0.014 0.000 1.243 53 V CB 0.673 32.481 31.823 -0.025 0.000 1.337 53 V HN 0.313 nan 8.190 nan 0.000 0.585 54 A N 1.954 124.764 122.820 -0.017 0.000 1.972 54 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 54 A C 1.937 179.506 177.584 -0.026 0.000 1.169 54 A CA 2.063 54.089 52.037 -0.019 0.000 0.635 54 A CB -0.422 18.577 19.000 -0.001 0.000 0.810 54 A HN 0.789 nan 8.150 nan 0.000 0.446 55 D N -0.783 119.607 120.400 -0.017 0.000 2.347 55 D HA -0.097 4.543 4.640 -0.000 0.000 0.215 55 D C 1.441 177.720 176.300 -0.035 0.000 0.976 55 D CA 1.736 55.727 54.000 -0.015 0.000 0.884 55 D CB -0.605 40.196 40.800 0.002 0.000 0.915 55 D HN 0.526 nan 8.370 nan 0.000 0.526 56 T N -2.428 112.093 114.554 -0.056 0.000 2.989 56 T HA 0.073 4.423 4.350 -0.000 0.000 0.250 56 T C 2.049 176.659 174.700 -0.150 0.000 0.981 56 T CA 0.560 62.612 62.100 -0.080 0.000 0.980 56 T CB -0.508 68.330 68.868 -0.049 0.000 1.133 56 T HN 0.033 nan 8.240 nan 0.000 0.489 57 V N 1.245 121.062 119.914 -0.161 0.000 2.594 57 V HA 0.140 4.260 4.120 -0.000 0.000 0.253 57 V C 2.743 178.635 176.094 -0.337 0.000 1.069 57 V CA 1.641 63.809 62.300 -0.220 0.000 1.082 57 V CB -1.836 29.883 31.823 -0.173 0.000 0.680 57 V HN 0.537 nan 8.190 nan 0.000 0.469 58 G N 0.989 109.531 108.800 -0.429 0.000 2.418 58 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 58 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 58 G C 1.557 176.068 174.900 -0.648 0.000 1.158 58 G CA 0.905 45.438 45.100 -0.946 0.000 0.771 58 G HN 0.657 nan 8.290 nan 0.000 0.545 59 G N 0.858 109.452 108.800 -0.343 0.000 2.408 59 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 59 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 59 G C 1.776 176.535 174.900 -0.235 0.000 1.150 59 G CA 0.746 45.732 45.100 -0.191 0.000 0.776 59 G HN 0.442 nan 8.290 nan 0.000 0.542 60 I N 0.455 120.804 120.570 -0.367 0.000 2.179 60 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 60 I C 2.633 178.403 176.117 -0.579 0.000 1.088 60 I CA 0.848 61.736 61.300 -0.687 0.000 1.357 60 I CB -0.212 37.296 38.000 -0.820 0.000 1.051 60 I HN 0.123 nan 8.210 nan 0.000 0.409 61 I N 0.687 120.985 120.570 -0.454 0.000 2.208 61 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 61 I C 2.041 177.899 176.117 -0.432 0.000 1.097 61 I CA 1.447 62.475 61.300 -0.454 0.000 1.363 61 I CB -0.492 37.284 38.000 -0.373 0.000 1.051 61 I HN 0.219 nan 8.210 nan 0.000 0.413 62 D N 0.481 120.750 120.400 -0.218 0.000 2.117 62 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 62 D C 2.203 178.505 176.300 0.003 0.000 0.987 62 D CA 1.041 55.029 54.000 -0.020 0.000 0.829 62 D CB -0.190 40.642 40.800 0.054 0.000 0.961 62 D HN 0.280 nan 8.370 nan 0.000 0.460 63 E N 0.214 120.395 120.200 -0.032 0.000 2.072 63 E HA -0.052 4.297 4.350 -0.000 0.000 0.190 63 E C 2.469 179.128 176.600 0.097 0.000 0.982 63 E CA 0.178 56.630 56.400 0.087 0.000 0.803 63 E CB -0.197 29.650 29.700 0.245 0.000 0.755 63 E HN 0.378 nan 8.360 nan 0.000 0.453 64 I N 0.433 120.991 120.570 -0.020 0.000 2.264 64 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 64 I C 2.254 178.426 176.117 0.091 0.000 1.111 64 I CA 1.250 62.563 61.300 0.021 0.000 1.382 64 I CB -0.302 37.635 38.000 -0.107 0.000 1.060 64 I HN 0.207 nan 8.210 nan 0.000 0.418 65 H N -0.012 119.071 119.070 0.022 0.000 2.321 65 H HA -0.144 4.411 4.556 -0.000 0.000 0.300 65 H C 2.387 177.737 175.328 0.036 0.000 1.087 65 H CA 0.953 57.015 56.048 0.024 0.000 1.319 65 H CB -0.033 29.741 29.762 0.020 0.000 1.379 65 H HN 0.384 nan 8.280 nan 0.000 0.501 66 A N 1.071 123.998 122.820 0.177 0.000 1.902 66 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 66 A C 2.301 179.947 177.584 0.104 0.000 1.181 66 A CA 1.397 53.504 52.037 0.117 0.000 0.623 66 A CB -0.674 18.388 19.000 0.103 0.000 0.818 66 A HN 0.345 nan 8.150 nan 0.000 0.443 67 L N 0.605 121.902 121.223 0.124 0.000 1.989 67 L HA -0.209 4.130 4.340 -0.000 0.000 0.211 67 L C 1.707 178.627 176.870 0.082 0.000 1.071 67 L CA 2.535 57.445 54.840 0.117 0.000 0.749 67 L CB -0.922 41.238 42.059 0.169 0.000 0.890 67 L HN 0.335 nan 8.230 nan 0.000 0.431 68 N N -0.100 118.655 118.700 0.092 0.000 2.348 68 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 68 N C 1.701 177.235 175.510 0.040 0.000 1.019 68 N CA 1.015 54.105 53.050 0.066 0.000 0.880 68 N CB -0.244 38.293 38.487 0.084 0.000 0.965 68 N HN 0.488 nan 8.380 nan 0.000 0.437 69 E N 0.885 121.111 120.200 0.044 0.000 2.031 69 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 69 E C 1.981 178.590 176.600 0.015 0.000 0.994 69 E CA 1.007 57.422 56.400 0.025 0.000 0.800 69 E CB -0.138 29.581 29.700 0.031 0.000 0.752 69 E HN 0.475 nan 8.360 nan 0.000 0.447 70 R N 0.104 120.615 120.500 0.018 0.000 2.090 70 R HA 0.166 4.506 4.340 -0.000 0.000 0.228 70 R C 0.652 176.944 176.300 -0.012 0.000 1.110 70 R CA 1.053 57.155 56.100 0.003 0.000 0.973 70 R CB 0.223 30.526 30.300 0.004 0.000 0.869 70 R HN -0.015 nan 8.270 nan 0.000 0.440 71 A N 1.261 124.075 122.820 -0.011 0.000 2.550 71 A HA 0.366 4.686 4.320 -0.000 0.000 0.282 71 A C -2.768 174.812 177.584 -0.006 0.000 1.071 71 A CA -1.501 50.520 52.037 -0.026 0.000 0.838 71 A CB 1.081 20.037 19.000 -0.074 0.000 1.361 71 A HN -0.151 nan 8.150 nan 0.000 0.408 72 P HA 0.332 nan 4.420 nan 0.000 0.268 72 P C 0.229 177.536 177.300 0.011 0.000 1.282 72 P CA 0.290 63.395 63.100 0.010 0.000 0.880 72 P CB 0.477 32.179 31.700 0.003 0.000 0.971 73 L N 2.692 123.930 121.223 0.026 0.000 2.730 73 L HA 0.291 4.631 4.340 -0.000 0.000 0.236 73 L C 0.539 177.429 176.870 0.033 0.000 1.061 73 L CA 0.222 55.080 54.840 0.030 0.000 0.898 73 L CB 0.356 42.446 42.059 0.052 0.000 1.270 73 L HN 0.204 nan 8.230 nan 0.000 0.500 74 I N 0.395 120.990 120.570 0.041 0.000 2.362 74 I HA 0.153 4.323 4.170 -0.000 0.000 0.289 74 I C 0.134 176.268 176.117 0.028 0.000 0.994 74 I CA -0.007 61.311 61.300 0.031 0.000 1.158 74 I CB 1.543 39.564 38.000 0.036 0.000 1.315 74 I HN 0.100 nan 8.210 nan 0.000 0.451 75 D N 3.469 123.876 120.400 0.012 0.000 2.240 75 D HA -0.021 4.619 4.640 -0.000 0.000 0.206 75 D C 0.652 176.960 176.300 0.014 0.000 0.963 75 D CA 0.959 54.966 54.000 0.012 0.000 0.863 75 D CB 1.118 41.919 40.800 0.002 0.000 0.973 75 D HN 0.521 nan 8.370 nan 0.000 0.501 76 Q N 0.836 120.638 119.800 0.004 0.000 2.274 76 Q HA 0.406 4.746 4.340 -0.000 0.000 0.268 76 Q C -1.504 174.490 176.000 -0.009 0.000 1.015 76 Q CA -0.380 55.425 55.803 0.004 0.000 0.775 76 Q CB 1.854 30.587 28.738 -0.008 0.000 1.256 76 Q HN -0.006 nan 8.270 nan 0.000 0.442 77 I N 5.023 125.595 120.570 0.002 0.000 2.330 77 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 77 I C -0.654 175.451 176.117 -0.020 0.000 1.001 77 I CA -0.570 60.711 61.300 -0.033 0.000 1.193 77 I CB 1.298 39.263 38.000 -0.059 0.000 1.345 77 I HN 0.467 nan 8.210 nan 0.000 0.461 78 L N 8.003 129.205 121.223 -0.034 0.000 2.316 78 L HA 0.543 4.883 4.340 -0.000 0.000 0.280 78 L C -1.035 175.834 176.870 -0.002 0.000 1.006 78 L CA -0.619 54.228 54.840 0.011 0.000 0.836 78 L CB 1.479 43.532 42.059 -0.011 0.000 1.221 78 L HN 0.288 nan 8.230 nan 0.000 0.418 79 V N 5.826 125.756 119.914 0.026 0.000 2.370 79 V HA 0.279 4.399 4.120 -0.000 0.000 0.279 79 V C 0.047 176.181 176.094 0.067 0.000 1.029 79 V CA -0.468 61.839 62.300 0.012 0.000 0.870 79 V CB 1.762 33.575 31.823 -0.017 0.000 0.984 79 V HN 0.455 nan 8.190 nan 0.000 0.451 80 V N 4.379 124.323 119.914 0.051 0.000 2.333 80 V HA 0.245 4.365 4.120 -0.000 0.000 0.274 80 V C 0.014 176.140 176.094 0.053 0.000 1.028 80 V CA -0.583 61.760 62.300 0.071 0.000 0.851 80 V CB 1.553 33.403 31.823 0.045 0.000 1.000 80 V HN 0.932 nan 8.190 nan 0.000 0.456 81 D N 5.087 125.521 120.400 0.058 0.000 2.338 81 D HA 0.276 4.916 4.640 -0.000 0.000 0.255 81 D C 0.524 176.850 176.300 0.044 0.000 1.237 81 D CA -0.199 53.824 54.000 0.039 0.000 0.883 81 D CB 1.421 42.241 40.800 0.033 0.000 1.087 81 D HN 0.644 nan 8.370 nan 0.000 0.485 82 A N 4.423 127.266 122.820 0.038 0.000 3.056 82 A HA 0.226 4.546 4.320 -0.000 0.000 0.274 82 A C 0.525 178.129 177.584 0.034 0.000 1.661 82 A CA -0.431 51.631 52.037 0.042 0.000 1.363 82 A CB -0.558 18.468 19.000 0.042 0.000 1.139 82 A HN 0.660 nan 8.150 nan 0.000 0.598 83 D N 0.735 121.156 120.400 0.035 0.000 2.740 83 D HA -0.145 4.495 4.640 -0.000 0.000 0.231 83 D C 0.108 176.421 176.300 0.022 0.000 1.194 83 D CA 1.258 55.275 54.000 0.028 0.000 0.673 83 D CB -1.174 39.643 40.800 0.028 0.000 0.995 83 D HN 0.480 nan 8.370 nan 0.000 0.411 84 S N 0.580 116.292 115.700 0.020 0.000 2.576 84 S HA 0.137 4.607 4.470 -0.000 0.000 0.276 84 S C 1.322 175.930 174.600 0.013 0.000 1.339 84 S CA -0.408 57.801 58.200 0.015 0.000 1.039 84 S CB 1.282 64.489 63.200 0.012 0.000 0.902 84 S HN 0.311 nan 8.310 nan 0.000 0.516 85 E N 0.427 120.634 120.200 0.012 0.000 2.498 85 E HA -0.014 4.336 4.350 -0.000 0.000 0.203 85 E C 0.147 176.753 176.600 0.010 0.000 1.013 85 E CA 0.075 56.482 56.400 0.011 0.000 0.927 85 E CB 0.208 29.914 29.700 0.011 0.000 1.012 85 E HN 0.676 nan 8.360 nan 0.000 0.482 86 D N -0.588 119.818 120.400 0.009 0.000 2.369 86 D HA 0.052 4.692 4.640 -0.000 0.000 0.211 86 D C 1.307 177.612 176.300 0.008 0.000 1.077 86 D CA 0.588 54.593 54.000 0.008 0.000 0.842 86 D CB 0.568 41.373 40.800 0.009 0.000 0.947 86 D HN 0.148 nan 8.370 nan 0.000 0.509 87 G N -0.331 108.473 108.800 0.008 0.000 2.179 87 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 87 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 87 G C 1.173 176.078 174.900 0.008 0.000 0.990 87 G CA 0.444 45.549 45.100 0.008 0.000 0.646 87 G HN 0.285 nan 8.290 nan 0.000 0.517 88 T N 1.091 115.647 114.554 0.003 0.000 2.620 88 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 88 T C 2.803 177.501 174.700 -0.003 0.000 1.044 88 T CA 3.212 65.309 62.100 -0.004 0.000 1.161 88 T CB -0.518 68.348 68.868 -0.004 0.000 0.862 88 T HN 1.369 nan 8.240 nan 0.000 0.438 89 A N 1.091 123.911 122.820 0.000 0.000 1.883 89 A HA 0.066 4.385 4.320 -0.000 0.000 0.217 89 A C 2.655 180.237 177.584 -0.003 0.000 1.186 89 A CA 2.078 54.113 52.037 -0.004 0.000 0.624 89 A CB -1.374 17.623 19.000 -0.004 0.000 0.822 89 A HN 0.552 nan 8.150 nan 0.000 0.444 90 G N -0.786 108.016 108.800 0.003 0.000 2.408 90 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.217 90 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.217 90 G C 1.510 176.431 174.900 0.034 0.000 1.150 90 G CA 1.159 46.264 45.100 0.009 0.000 0.776 90 G HN 0.312 nan 8.290 nan 0.000 0.542 91 V N 1.697 121.640 119.914 0.048 0.000 2.261 91 V HA -0.164 3.955 4.120 -0.000 0.000 0.246 91 V C 3.357 179.541 176.094 0.150 0.000 1.047 91 V CA 2.136 64.503 62.300 0.112 0.000 1.015 91 V CB -1.045 30.812 31.823 0.057 0.000 0.642 91 V HN 0.475 nan 8.190 nan 0.000 0.446 92 A N 0.110 122.954 122.820 0.041 0.000 1.873 92 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 92 A C 2.456 180.069 177.584 0.049 0.000 1.193 92 A CA 2.739 54.784 52.037 0.013 0.000 0.629 92 A CB -1.091 17.893 19.000 -0.027 0.000 0.826 92 A HN 0.633 nan 8.150 nan 0.000 0.447 93 A N 0.185 123.019 122.820 0.023 0.000 1.892 93 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 93 A C 2.525 180.123 177.584 0.023 0.000 1.188 93 A CA 2.831 54.872 52.037 0.006 0.000 0.631 93 A CB -1.167 17.820 19.000 -0.021 0.000 0.822 93 A HN 1.209 nan 8.150 nan 0.000 0.447 94 S N -1.207 114.510 115.700 0.029 0.000 2.447 94 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 94 S C 1.503 176.048 174.600 -0.092 0.000 1.006 94 S CA 1.143 59.325 58.200 -0.031 0.000 0.957 94 S CB -0.781 62.386 63.200 -0.056 0.000 0.773 94 S HN 0.725 nan 8.310 nan 0.000 0.507 95 H N 0.777 119.848 119.070 0.002 0.000 2.539 95 H HA 0.273 4.829 4.556 -0.000 0.000 0.267 95 H C 1.705 177.094 175.328 0.101 0.000 0.982 95 H CA 0.475 56.539 56.048 0.027 0.000 1.146 95 H CB 0.260 30.009 29.762 -0.022 0.000 1.382 95 H HN 0.654 nan 8.280 nan 0.000 0.577 96 G N 0.664 109.559 108.800 0.158 0.000 2.159 96 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.227 96 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.227 96 G C 0.426 175.416 174.900 0.150 0.000 0.986 96 G CA 0.079 45.279 45.100 0.167 0.000 0.651 96 G HN 0.619 nan 8.290 nan 0.000 0.523 97 A N 0.030 122.895 122.820 0.076 0.000 2.322 97 A HA 0.662 4.982 4.320 -0.000 0.000 0.269 97 A C 0.418 177.999 177.584 -0.004 0.000 1.094 97 A CA -0.104 51.944 52.037 0.019 0.000 0.807 97 A CB 0.376 19.354 19.000 -0.037 0.000 1.047 97 A HN 0.447 nan 8.150 nan 0.000 0.487 98 E N 0.432 120.628 120.200 -0.007 0.000 2.257 98 E HA 0.366 4.716 4.350 -0.000 0.000 0.278 98 E C -0.958 175.600 176.600 -0.070 0.000 1.049 98 E CA -0.103 56.265 56.400 -0.053 0.000 0.876 98 E CB 0.902 30.616 29.700 0.023 0.000 1.035 98 E HN 0.342 nan 8.360 nan 0.000 0.419 99 V N 4.399 124.195 119.914 -0.196 0.000 2.555 99 V HA 0.372 4.492 4.120 -0.000 0.000 0.302 99 V C -0.939 174.970 176.094 -0.309 0.000 1.038 99 V CA -0.798 61.417 62.300 -0.140 0.000 0.887 99 V CB 0.744 32.508 31.823 -0.099 0.000 0.991 99 V HN 0.559 nan 8.190 nan 0.000 0.434 100 Y N 1.250 121.537 120.300 -0.021 0.000 2.442 100 Y HA 0.517 5.067 4.550 -0.000 0.000 0.344 100 Y C 0.543 176.437 175.900 -0.010 0.000 0.976 100 Y CA -0.699 57.390 58.100 -0.018 0.000 1.040 100 Y CB 2.368 40.810 38.460 -0.029 0.000 1.228 100 Y HN 0.709 nan 8.280 nan 0.000 0.451 101 S N 0.447 116.233 115.700 0.143 0.000 2.584 101 S HA 0.124 4.594 4.470 -0.000 0.000 0.273 101 S C 0.887 175.548 174.600 0.102 0.000 1.311 101 S CA -0.364 57.893 58.200 0.095 0.000 1.034 101 S CB 1.270 64.509 63.200 0.065 0.000 0.939 101 S HN 0.900 nan 8.310 nan 0.000 0.513 102 E N 1.955 122.202 120.200 0.078 0.000 2.208 102 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 102 E C 0.988 177.635 176.600 0.077 0.000 0.988 102 E CA 0.866 57.309 56.400 0.071 0.000 0.828 102 E CB -0.397 29.345 29.700 0.070 0.000 0.763 102 E HN 0.590 nan 8.360 nan 0.000 0.478 103 N N 1.847 120.593 118.700 0.076 0.000 2.192 103 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 103 N C 1.658 177.214 175.510 0.077 0.000 1.013 103 N CA 1.827 54.923 53.050 0.078 0.000 0.863 103 N CB -0.203 38.322 38.487 0.064 0.000 0.990 103 N HN 0.710 nan 8.380 nan 0.000 0.430 104 E N -0.202 120.045 120.200 0.077 0.000 2.371 104 E HA -0.000 4.349 4.350 -0.000 0.000 0.194 104 E C 0.059 176.693 176.600 0.057 0.000 1.012 104 E CA 0.129 56.575 56.400 0.077 0.000 0.860 104 E CB 0.040 29.799 29.700 0.098 0.000 0.811 104 E HN 0.212 nan 8.360 nan 0.000 0.502 105 L N 1.535 122.775 121.223 0.028 0.000 2.357 105 L HA 0.205 4.545 4.340 -0.000 0.000 0.273 105 L C 0.216 177.079 176.870 -0.011 0.000 1.080 105 L CA -0.967 53.844 54.840 -0.049 0.000 0.803 105 L CB 1.000 42.979 42.059 -0.134 0.000 1.174 105 L HN 0.126 nan 8.230 nan 0.000 0.443 106 M N 0.792 120.367 119.600 -0.041 0.000 2.169 106 M HA -0.218 4.262 4.480 -0.000 0.000 0.196 106 M C 1.451 177.873 176.300 0.203 0.000 0.355 106 M CA 0.880 56.213 55.300 0.056 0.000 0.396 106 M CB -2.333 30.240 32.600 -0.044 0.000 1.125 106 M HN 0.901 nan 8.290 nan 0.000 0.939 107 S N -1.140 114.638 115.700 0.130 0.000 2.419 107 S HA -0.026 4.444 4.470 -0.000 0.000 0.233 107 S C 1.854 176.536 174.600 0.136 0.000 1.016 107 S CA 1.144 59.418 58.200 0.123 0.000 0.974 107 S CB -0.501 62.745 63.200 0.077 0.000 0.786 107 S HN 0.744 nan 8.310 nan 0.000 0.492 108 G N -0.530 108.355 108.800 0.142 0.000 2.653 108 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.212 108 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.212 108 G C 0.683 175.575 174.900 -0.014 0.000 1.138 108 G CA 0.258 45.392 45.100 0.057 0.000 0.782 108 G HN 0.618 nan 8.290 nan 0.000 0.535 109 Y N 0.376 120.731 120.300 0.092 0.000 2.457 109 Y HA 0.360 4.910 4.550 -0.000 0.000 0.263 109 Y C 1.833 177.780 175.900 0.078 0.000 1.164 109 Y CA 0.136 58.295 58.100 0.099 0.000 1.274 109 Y CB 0.423 38.987 38.460 0.174 0.000 1.097 109 Y HN 0.380 nan 8.280 nan 0.000 0.523 110 G N 0.411 109.302 108.800 0.152 0.000 2.615 110 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 110 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 110 G C -1.057 173.928 174.900 0.143 0.000 1.339 110 G CA -0.530 44.642 45.100 0.120 0.000 0.884 110 G HN 0.157 nan 8.290 nan 0.000 0.559 111 D N 0.680 121.155 120.400 0.126 0.000 2.348 111 D HA 0.606 5.246 4.640 -0.000 0.000 0.249 111 D C 0.980 177.363 176.300 0.139 0.000 1.110 111 D CA 0.717 54.785 54.000 0.113 0.000 0.967 111 D CB 0.919 41.766 40.800 0.079 0.000 1.139 111 D HN 1.136 nan 8.370 nan 0.000 0.466 112 A N 0.770 123.656 122.820 0.111 0.000 2.583 112 A HA -0.072 4.248 4.320 -0.000 0.000 0.249 112 A C 0.044 177.694 177.584 0.111 0.000 1.035 112 A CA 0.656 52.761 52.037 0.112 0.000 0.777 112 A CB -0.408 18.636 19.000 0.073 0.000 0.942 112 A HN 0.697 nan 8.150 nan 0.000 0.516 113 H N 1.294 120.402 119.070 0.063 0.000 2.507 113 H HA 0.464 5.020 4.556 -0.000 0.000 0.281 113 H C 0.871 176.226 175.328 0.045 0.000 1.160 113 H CA 1.192 57.269 56.048 0.048 0.000 0.981 113 H CB -0.205 29.581 29.762 0.039 0.000 1.665 113 H HN 1.442 nan 8.280 nan 0.000 0.554 114 G N 0.151 109.003 108.800 0.087 0.000 2.566 114 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.599 114 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.599 114 G C 0.499 175.451 174.900 0.087 0.000 1.292 114 G CA -0.199 44.947 45.100 0.075 0.000 0.922 114 G HN 0.360 nan 8.290 nan 0.000 0.514 115 K N -0.287 120.155 120.400 0.071 0.000 2.044 115 K HA -0.092 4.228 4.320 -0.000 0.000 0.210 115 K C 2.737 179.383 176.600 0.076 0.000 1.049 115 K CA 2.689 59.010 56.287 0.057 0.000 0.927 115 K CB -0.882 31.633 32.500 0.025 0.000 0.713 115 K HN 0.883 nan 8.250 nan 0.000 0.443 116 G N 0.908 109.758 108.800 0.084 0.000 2.440 116 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 116 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 116 G C 1.291 176.315 174.900 0.205 0.000 1.154 116 G CA 1.146 46.335 45.100 0.149 0.000 0.767 116 G HN 0.373 nan 8.290 nan 0.000 0.552 117 D N 0.807 121.298 120.400 0.151 0.000 2.117 117 D HA -0.018 4.622 4.640 -0.000 0.000 0.197 117 D C 2.816 179.231 176.300 0.192 0.000 0.987 117 D CA 1.206 55.309 54.000 0.172 0.000 0.829 117 D CB -0.382 40.514 40.800 0.161 0.000 0.961 117 D HN 0.233 nan 8.370 nan 0.000 0.460 118 A N 0.422 123.323 122.820 0.134 0.000 1.865 118 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 118 A C 2.421 180.056 177.584 0.086 0.000 1.191 118 A CA 1.952 54.046 52.037 0.095 0.000 0.623 118 A CB -0.710 18.336 19.000 0.077 0.000 0.826 118 A HN 0.269 nan 8.150 nan 0.000 0.444 119 M N -2.552 117.121 119.600 0.121 0.000 2.108 119 M HA -0.188 4.291 4.480 -0.000 0.000 0.261 119 M C 2.103 178.423 176.300 0.033 0.000 1.066 119 M CA 2.050 57.447 55.300 0.162 0.000 1.107 119 M CB -0.392 32.242 32.600 0.056 0.000 1.356 119 M HN 0.749 nan 8.290 nan 0.000 0.406 120 W N 1.423 122.519 121.300 -0.340 0.000 2.354 120 W HA -0.144 4.516 4.660 -0.000 0.000 0.315 120 W C 2.339 178.595 176.519 -0.438 0.000 1.206 120 W CA 1.512 58.389 57.345 -0.780 0.000 1.290 120 W CB -0.262 28.787 29.460 -0.687 0.000 1.152 120 W HN -0.015 nan 8.180 nan 0.000 0.489 121 R N 0.209 120.566 120.500 -0.239 0.000 2.127 121 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 121 R C 2.362 178.420 176.300 -0.405 0.000 1.134 121 R CA 1.410 57.254 56.100 -0.428 0.000 0.975 121 R CB -1.062 29.160 30.300 -0.130 0.000 0.865 121 R HN 0.282 nan 8.270 nan 0.000 0.447 122 A N 1.620 124.283 122.820 -0.261 0.000 1.958 122 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 122 A C 2.163 179.561 177.584 -0.309 0.000 1.178 122 A CA 1.376 53.268 52.037 -0.242 0.000 0.642 122 A CB -0.651 18.280 19.000 -0.116 0.000 0.816 122 A HN 0.226 nan 8.150 nan 0.000 0.453 123 L N 0.571 121.579 121.223 -0.359 0.000 2.187 123 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 123 L C 2.836 179.508 176.870 -0.330 0.000 1.100 123 L CA 1.496 56.141 54.840 -0.324 0.000 0.765 123 L CB -0.593 41.248 42.059 -0.364 0.000 0.904 123 L HN 0.631 nan 8.230 nan 0.000 0.437 124 S N -0.568 114.884 115.700 -0.412 0.000 2.474 124 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 124 S C 1.475 175.899 174.600 -0.294 0.000 0.997 124 S CA 0.883 58.876 58.200 -0.345 0.000 0.949 124 S CB -0.294 62.685 63.200 -0.368 0.000 0.766 124 S HN 0.374 nan 8.310 nan 0.000 0.517 125 V N -0.739 118.970 119.914 -0.342 0.000 3.477 125 V HA 0.314 4.434 4.120 -0.000 0.000 0.297 125 V C 0.621 176.591 176.094 -0.208 0.000 1.433 125 V CA -0.009 62.096 62.300 -0.327 0.000 1.052 125 V CB -0.905 30.532 31.823 -0.643 0.000 0.895 125 V HN 0.508 nan 8.190 nan 0.000 0.438 126 T N -0.480 113.959 114.554 -0.191 0.000 2.799 126 T HA 0.367 4.717 4.350 -0.000 0.000 0.296 126 T C 0.779 175.424 174.700 -0.091 0.000 0.947 126 T CA -0.134 61.886 62.100 -0.133 0.000 1.141 126 T CB 1.148 69.926 68.868 -0.150 0.000 0.891 126 T HN 0.487 nan 8.240 nan 0.000 0.533 127 R N 2.206 122.670 120.500 -0.061 0.000 2.265 127 R HA 0.218 4.557 4.340 -0.000 0.000 0.194 127 R C 1.554 177.835 176.300 -0.031 0.000 0.931 127 R CA 0.018 56.093 56.100 -0.041 0.000 1.032 127 R CB 0.215 30.500 30.300 -0.025 0.000 0.980 127 R HN 0.797 nan 8.270 nan 0.000 0.497 128 G N 0.712 109.492 108.800 -0.034 0.000 2.544 128 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.242 128 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.242 128 G C 0.019 174.912 174.900 -0.012 0.000 1.247 128 G CA -0.464 44.622 45.100 -0.023 0.000 0.840 128 G HN 0.010 nan 8.290 nan 0.000 0.578 129 D N 0.091 120.487 120.400 -0.007 0.000 2.117 129 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 129 D C 1.085 177.391 176.300 0.010 0.000 0.987 129 D CA 1.091 55.091 54.000 0.000 0.000 0.829 129 D CB 0.128 40.926 40.800 -0.003 0.000 0.961 129 D HN 0.166 nan 8.370 nan 0.000 0.460 130 L N 1.084 122.311 121.223 0.006 0.000 2.307 130 L HA 0.340 4.680 4.340 -0.000 0.000 0.284 130 L C -0.384 176.496 176.870 0.018 0.000 1.023 130 L CA -0.739 54.114 54.840 0.020 0.000 0.810 130 L CB 2.649 44.710 42.059 0.004 0.000 1.231 130 L HN -0.329 nan 8.230 nan 0.000 0.423 131 V N 4.441 124.405 119.914 0.084 0.000 2.350 131 V HA 0.264 4.384 4.120 -0.000 0.000 0.276 131 V C -0.215 175.847 176.094 -0.053 0.000 1.028 131 V CA -0.468 61.823 62.300 -0.014 0.000 0.860 131 V CB 1.729 33.573 31.823 0.035 0.000 0.990 131 V HN 0.408 nan 8.190 nan 0.000 0.453 132 L N 7.209 128.311 121.223 -0.202 0.000 2.276 132 L HA 0.552 4.892 4.340 -0.000 0.000 0.286 132 L C -0.789 175.861 176.870 -0.366 0.000 1.024 132 L CA -0.086 54.638 54.840 -0.193 0.000 0.826 132 L CB 0.502 42.500 42.059 -0.102 0.000 1.211 132 L HN 0.504 nan 8.230 nan 0.000 0.422 133 Y N 5.374 125.430 120.300 -0.405 0.000 2.304 133 Y HA 0.585 5.135 4.550 -0.000 0.000 0.327 133 Y C 0.323 176.032 175.900 -0.318 0.000 1.209 133 Y CA 0.073 57.887 58.100 -0.477 0.000 1.299 133 Y CB 1.061 38.981 38.460 -0.899 0.000 1.249 133 Y HN 0.438 nan 8.280 nan 0.000 0.519 134 I N 2.431 122.985 120.570 -0.026 0.000 2.722 134 I HA 0.174 4.344 4.170 -0.000 0.000 0.295 134 I C -1.138 174.995 176.117 0.028 0.000 1.161 134 I CA -1.033 60.276 61.300 0.015 0.000 1.032 134 I CB 2.211 40.223 38.000 0.019 0.000 1.244 134 I HN 0.506 nan 8.210 nan 0.000 0.421 135 D N 4.173 124.606 120.400 0.055 0.000 2.350 135 D HA 0.205 4.845 4.640 -0.000 0.000 0.249 135 D C 0.540 176.846 176.300 0.009 0.000 1.119 135 D CA -0.006 54.016 54.000 0.037 0.000 0.886 135 D CB 2.225 43.050 40.800 0.042 0.000 1.195 135 D HN 0.673 nan 8.370 nan 0.000 0.437 136 A N 2.347 125.159 122.820 -0.014 0.000 2.218 136 A HA -0.097 4.222 4.320 -0.000 0.000 0.209 136 A C 1.178 178.735 177.584 -0.045 0.000 1.168 136 A CA 0.371 52.376 52.037 -0.053 0.000 0.804 136 A CB 0.103 19.075 19.000 -0.045 0.000 0.834 136 A HN 0.528 nan 8.150 nan 0.000 0.482 137 D N -1.271 119.121 120.400 -0.014 0.000 2.363 137 D HA 0.031 4.671 4.640 -0.000 0.000 0.214 137 D C -0.126 176.171 176.300 -0.006 0.000 1.093 137 D CA 0.133 54.128 54.000 -0.008 0.000 0.837 137 D CB -0.890 39.914 40.800 0.007 0.000 0.948 137 D HN 0.033 nan 8.370 nan 0.000 0.507 138 T N 1.148 115.708 114.554 0.010 0.000 2.817 138 T HA 0.117 4.467 4.350 -0.000 0.000 0.295 138 T C 1.332 176.051 174.700 0.031 0.000 0.958 138 T CA -0.157 61.959 62.100 0.028 0.000 1.157 138 T CB 1.496 70.441 68.868 0.128 0.000 0.898 138 T HN 0.080 nan 8.240 nan 0.000 0.536 139 R N 1.780 122.281 120.500 0.002 0.000 2.119 139 R HA 0.027 4.367 4.340 -0.000 0.000 0.222 139 R C 0.344 176.657 176.300 0.020 0.000 1.088 139 R CA 0.745 56.849 56.100 0.007 0.000 0.984 139 R CB 0.198 30.497 30.300 -0.001 0.000 0.884 139 R HN 0.569 nan 8.270 nan 0.000 0.447 140 D N -0.215 120.195 120.400 0.017 0.000 2.440 140 D HA 0.073 4.713 4.640 -0.000 0.000 0.252 140 D C -1.629 174.694 176.300 0.039 0.000 1.180 140 D CA -0.561 53.456 54.000 0.029 0.000 0.894 140 D CB 0.511 41.310 40.800 -0.001 0.000 1.111 140 D HN -0.144 nan 8.370 nan 0.000 0.544 141 F N 4.075 123.981 119.950 -0.074 0.000 2.375 141 F HA 0.444 4.971 4.527 -0.000 0.000 0.362 141 F C 0.140 175.894 175.800 -0.078 0.000 1.129 141 F CA -0.630 57.317 58.000 -0.089 0.000 1.154 141 F CB 0.329 39.278 39.000 -0.086 0.000 1.205 141 F HN 0.199 nan 8.300 nan 0.000 0.513 142 R N 6.991 127.236 120.500 -0.425 0.000 2.459 142 R HA 0.284 4.624 4.340 -0.000 0.000 0.281 142 R C -1.696 174.334 176.300 -0.450 0.000 1.050 142 R CA -1.465 54.447 56.100 -0.313 0.000 1.055 142 R CB 0.100 30.228 30.300 -0.286 0.000 1.045 142 R HN 0.370 nan 8.270 nan 0.000 0.495 143 P HA -0.290 nan 4.420 nan 0.000 0.217 143 P C 0.938 178.110 177.300 -0.213 0.000 1.151 143 P CA 1.306 64.405 63.100 -0.002 0.000 0.849 143 P CB 0.118 31.935 31.700 0.195 0.000 0.787 144 Q N -0.422 119.077 119.800 -0.502 0.000 2.291 144 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 144 Q C 1.626 177.159 176.000 -0.778 0.000 0.976 144 Q CA 1.345 56.523 55.803 -1.043 0.000 0.875 144 Q CB -1.219 26.785 28.738 -1.225 0.000 0.927 144 Q HN 0.223 nan 8.270 nan 0.000 0.450 145 L N 1.020 121.822 121.223 -0.702 0.000 2.362 145 L HA -0.023 4.317 4.340 -0.000 0.000 0.219 145 L C 2.399 179.105 176.870 -0.272 0.000 1.134 145 L CA 1.519 56.014 54.840 -0.576 0.000 0.807 145 L CB -0.811 40.701 42.059 -0.912 0.000 0.927 145 L HN 0.306 nan 8.230 nan 0.000 0.447 146 A N -0.588 122.128 122.820 -0.174 0.000 1.850 146 A HA -0.133 4.187 4.320 -0.000 0.000 0.212 146 A C 2.101 179.700 177.584 0.026 0.000 1.208 146 A CA 1.396 53.482 52.037 0.081 0.000 0.609 146 A CB -0.739 18.403 19.000 0.236 0.000 0.860 146 A HN 0.494 nan 8.150 nan 0.000 0.448 147 Y N -1.364 118.942 120.300 0.011 0.000 2.503 147 Y HA 0.387 4.937 4.550 -0.000 0.000 0.278 147 Y C 2.047 177.959 175.900 0.020 0.000 1.111 147 Y CA 0.061 58.172 58.100 0.019 0.000 1.270 147 Y CB -1.128 37.358 38.460 0.043 0.000 1.063 147 Y HN 0.111 nan 8.280 nan 0.000 0.548 148 G N 1.846 110.453 108.800 -0.321 0.000 2.513 148 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 148 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 148 G C 1.566 176.469 174.900 0.006 0.000 1.160 148 G CA 2.566 47.621 45.100 -0.076 0.000 0.767 148 G HN 0.608 nan 8.290 nan 0.000 0.571 149 V N -1.106 118.785 119.914 -0.037 0.000 3.217 149 V HA 0.185 4.305 4.120 -0.000 0.000 0.264 149 V C 2.530 178.549 176.094 -0.125 0.000 1.135 149 V CA 0.957 63.227 62.300 -0.050 0.000 1.142 149 V CB -0.369 31.450 31.823 -0.006 0.000 0.754 149 V HN 0.337 nan 8.190 nan 0.000 0.484 150 L N 1.189 122.347 121.223 -0.109 0.000 2.217 150 L HA 0.119 4.459 4.340 -0.000 0.000 0.211 150 L C 2.809 179.487 176.870 -0.320 0.000 1.107 150 L CA 1.200 55.959 54.840 -0.136 0.000 0.783 150 L CB -1.226 40.810 42.059 -0.038 0.000 0.919 150 L HN 0.471 nan 8.230 nan 0.000 0.442 151 G N 1.624 110.085 108.800 -0.565 0.000 2.631 151 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 151 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 151 G C -0.736 173.379 174.900 -1.310 0.000 1.214 151 G CA 1.039 45.258 45.100 -1.468 0.000 0.785 151 G HN 0.312 nan 8.290 nan 0.000 0.596 152 P HA -0.013 nan 4.420 nan 0.000 0.219 152 P C 2.249 179.365 177.300 -0.307 0.000 1.150 152 P CA 1.656 64.377 63.100 -0.632 0.000 0.814 152 P CB -0.253 31.143 31.700 -0.507 0.000 0.787 153 V N -3.052 116.721 119.914 -0.235 0.000 2.515 153 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 153 V C 2.147 178.171 176.094 -0.117 0.000 1.058 153 V CA 1.560 63.787 62.300 -0.121 0.000 1.064 153 V CB -1.721 30.053 31.823 -0.081 0.000 0.675 153 V HN 0.025 nan 8.190 nan 0.000 0.461 154 L N -0.523 120.599 121.223 -0.168 0.000 2.270 154 L HA 0.125 4.465 4.340 -0.000 0.000 0.210 154 L C 2.448 179.263 176.870 -0.091 0.000 1.104 154 L CA 1.275 56.045 54.840 -0.116 0.000 0.804 154 L CB -0.130 41.860 42.059 -0.115 0.000 0.937 154 L HN 0.364 nan 8.230 nan 0.000 0.450 155 E N -1.584 118.541 120.200 -0.125 0.000 2.571 155 E HA 0.147 4.497 4.350 -0.000 0.000 0.222 155 E C -0.369 176.219 176.600 -0.019 0.000 0.904 155 E CA -0.070 56.303 56.400 -0.045 0.000 1.157 155 E CB 1.504 31.215 29.700 0.018 0.000 1.158 155 E HN 0.021 nan 8.360 nan 0.000 0.540 156 V N 3.778 123.661 119.914 -0.051 0.000 2.334 156 V HA 0.254 4.374 4.120 -0.000 0.000 0.281 156 V C -2.380 173.723 176.094 0.015 0.000 1.016 156 V CA -2.147 60.154 62.300 0.001 0.000 0.832 156 V CB 0.994 32.822 31.823 0.009 0.000 0.999 156 V HN 0.000 nan 8.190 nan 0.000 0.439 157 P HA 0.073 nan 4.420 nan 0.000 0.261 157 P C 1.119 178.445 177.300 0.044 0.000 1.165 157 P CA 1.740 64.859 63.100 0.031 0.000 0.759 157 P CB 0.334 32.054 31.700 0.034 0.000 0.772 158 G N 1.349 110.173 108.800 0.041 0.000 2.267 158 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 158 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 158 G C 0.176 175.120 174.900 0.072 0.000 0.998 158 G CA -0.012 45.120 45.100 0.054 0.000 0.620 158 G HN 0.573 nan 8.290 nan 0.000 0.529 159 V N 1.151 121.108 119.914 0.072 0.000 2.470 159 V HA 0.450 4.570 4.120 -0.000 0.000 0.276 159 V C 1.413 177.554 176.094 0.078 0.000 1.040 159 V CA 0.810 63.168 62.300 0.097 0.000 1.008 159 V CB 1.256 33.127 31.823 0.080 0.000 0.990 159 V HN 0.452 nan 8.190 nan 0.000 0.477 160 R N 3.142 123.714 120.500 0.120 0.000 2.453 160 R HA 0.308 4.648 4.340 -0.000 0.000 0.233 160 R C -0.354 176.043 176.300 0.162 0.000 0.895 160 R CA 0.055 56.215 56.100 0.100 0.000 1.028 160 R CB 0.880 31.226 30.300 0.077 0.000 1.255 160 R HN 0.571 nan 8.270 nan 0.000 0.571 161 F N 0.984 120.966 119.950 0.052 0.000 2.574 161 F HA 0.485 5.012 4.527 -0.000 0.000 0.313 161 F C -1.461 174.442 175.800 0.173 0.000 1.130 161 F CA -0.980 57.072 58.000 0.087 0.000 0.936 161 F CB 1.784 40.810 39.000 0.043 0.000 1.219 161 F HN -0.399 nan 8.300 nan 0.000 0.445 162 V N 5.023 124.767 119.914 -0.284 0.000 2.623 162 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 162 V C -0.838 175.185 176.094 -0.119 0.000 1.054 162 V CA -0.901 61.373 62.300 -0.042 0.000 0.882 162 V CB 1.730 33.547 31.823 -0.011 0.000 1.002 162 V HN 0.702 nan 8.190 nan 0.000 0.424 163 K N 2.859 123.355 120.400 0.161 0.000 2.156 163 K HA 0.858 5.178 4.320 -0.000 0.000 0.250 163 K C 0.045 176.785 176.600 0.234 0.000 0.955 163 K CA -0.116 56.294 56.287 0.206 0.000 0.855 163 K CB 1.855 34.535 32.500 0.300 0.000 1.101 163 K HN 0.935 nan 8.250 nan 0.000 0.434 164 A N 1.715 124.665 122.820 0.217 0.000 2.386 164 A HA 0.616 4.936 4.320 -0.000 0.000 0.248 164 A C -0.620 177.023 177.584 0.098 0.000 1.082 164 A CA 0.083 52.240 52.037 0.199 0.000 0.789 164 A CB 0.222 19.405 19.000 0.306 0.000 1.025 164 A HN 0.753 nan 8.150 nan 0.000 0.490 165 A N 0.762 123.612 122.820 0.049 0.000 2.401 165 A HA 0.923 5.243 4.320 -0.000 0.000 0.310 165 A C -0.848 176.690 177.584 -0.077 0.000 1.075 165 A CA -0.465 51.491 52.037 -0.135 0.000 0.746 165 A CB 0.982 19.989 19.000 0.013 0.000 1.277 165 A HN 1.871 nan 8.150 nan 0.000 0.425 166 Y N -1.320 119.033 120.300 0.089 0.000 2.779 166 Y HA 0.754 5.304 4.550 -0.000 0.000 0.340 166 Y C -0.737 175.197 175.900 0.057 0.000 1.252 166 Y CA -1.228 56.904 58.100 0.054 0.000 1.072 166 Y CB 0.791 39.260 38.460 0.014 0.000 1.343 166 Y HN 0.931 nan 8.280 nan 0.000 0.450 167 R N 1.463 122.155 120.500 0.321 0.000 2.750 167 R HA 0.720 5.060 4.340 -0.000 0.000 0.281 167 R C -0.940 175.460 176.300 0.167 0.000 0.972 167 R CA -1.032 55.197 56.100 0.215 0.000 0.912 167 R CB 2.491 32.869 30.300 0.129 0.000 1.187 167 R HN 1.011 nan 8.270 nan 0.000 0.464 168 R N 1.750 122.327 120.500 0.129 0.000 2.707 168 R HA 0.397 4.737 4.340 -0.000 0.000 0.270 168 R C -2.246 174.081 176.300 0.044 0.000 1.083 168 R CA -1.312 54.827 56.100 0.065 0.000 1.182 168 R CB -0.071 30.262 30.300 0.055 0.000 1.084 168 R HN 0.354 nan 8.270 nan 0.000 0.528 178 E N 3.683 123.906 120.200 0.037 0.000 2.731 178 E HA 0.168 4.518 4.350 -0.000 0.000 0.248 178 E C -1.380 175.247 176.600 0.046 0.000 1.084 178 E CA -0.726 55.698 56.400 0.040 0.000 0.776 178 E CB 1.089 30.807 29.700 0.030 0.000 1.404 178 E HN 0.363 nan 8.360 nan 0.000 0.395 179 D N 1.383 121.818 120.400 0.058 0.000 2.339 179 D HA 0.170 4.810 4.640 -0.000 0.000 0.241 179 D C 0.827 177.166 176.300 0.065 0.000 1.183 179 D CA -0.169 53.870 54.000 0.066 0.000 0.859 179 D CB 1.106 41.958 40.800 0.086 0.000 1.067 179 D HN 0.554 nan 8.370 nan 0.000 0.484 180 G N 2.289 111.123 108.800 0.058 0.000 3.284 180 G HA2 0.495 4.455 3.960 -0.000 0.000 0.236 180 G HA3 0.495 4.455 3.960 -0.000 0.000 0.236 180 G C 0.766 175.702 174.900 0.059 0.000 1.158 180 G CA 0.210 45.345 45.100 0.058 0.000 0.774 180 G HN 0.868 nan 8.290 nan 0.000 0.545 181 G N -1.382 107.458 108.800 0.066 0.000 2.631 181 G HA2 0.386 4.346 3.960 -0.000 0.000 0.504 181 G HA3 0.386 4.346 3.960 -0.000 0.000 0.504 181 G C 0.492 175.441 174.900 0.082 0.000 1.306 181 G CA -0.335 44.811 45.100 0.078 0.000 0.897 181 G HN 0.985 nan 8.290 nan 0.000 0.520 182 G N -1.094 107.762 108.800 0.094 0.000 2.611 182 G HA2 0.473 4.433 3.960 -0.000 0.000 0.273 182 G HA3 0.473 4.433 3.960 -0.000 0.000 0.273 182 G C 1.079 176.011 174.900 0.054 0.000 1.305 182 G CA 0.518 45.664 45.100 0.076 0.000 1.010 182 G HN 0.836 nan 8.290 nan 0.000 0.509 183 R N -1.558 118.966 120.500 0.040 0.000 2.075 183 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 183 R C 2.637 178.948 176.300 0.018 0.000 1.126 183 R CA 0.847 56.963 56.100 0.026 0.000 0.963 183 R CB -0.476 29.835 30.300 0.018 0.000 0.858 183 R HN 0.302 nan 8.270 nan 0.000 0.435 184 V N 0.461 120.387 119.914 0.020 0.000 2.427 184 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 184 V C 2.083 178.185 176.094 0.014 0.000 1.051 184 V CA 2.078 64.386 62.300 0.012 0.000 1.048 184 V CB -0.472 31.364 31.823 0.020 0.000 0.666 184 V HN 0.405 nan 8.190 nan 0.000 0.456 185 T N -0.566 114.008 114.554 0.035 0.000 2.708 185 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 185 T C 1.905 176.603 174.700 -0.004 0.000 1.037 185 T CA 1.493 63.600 62.100 0.011 0.000 1.146 185 T CB -0.210 68.686 68.868 0.047 0.000 0.865 185 T HN 0.454 nan 8.240 nan 0.000 0.435 186 E N 0.690 120.899 120.200 0.016 0.000 2.072 186 E HA 0.046 4.396 4.350 -0.000 0.000 0.190 186 E C 2.054 178.658 176.600 0.006 0.000 0.982 186 E CA 0.821 57.232 56.400 0.018 0.000 0.803 186 E CB -0.058 29.659 29.700 0.028 0.000 0.755 186 E HN 0.455 nan 8.360 nan 0.000 0.453 187 L N -0.319 120.906 121.223 0.002 0.000 2.664 187 L HA 0.110 4.450 4.340 -0.000 0.000 0.233 187 L C 1.518 178.385 176.870 -0.004 0.000 1.113 187 L CA 0.380 55.223 54.840 0.005 0.000 0.896 187 L CB 0.392 42.460 42.059 0.015 0.000 1.163 187 L HN 0.038 nan 8.230 nan 0.000 0.497 188 T N -0.961 113.574 114.554 -0.031 0.000 3.321 188 T HA 0.214 4.564 4.350 -0.000 0.000 0.251 188 T C 1.845 176.462 174.700 -0.138 0.000 0.999 188 T CA 0.569 62.639 62.100 -0.050 0.000 1.186 188 T CB 0.143 68.987 68.868 -0.041 0.000 1.163 188 T HN 0.139 nan 8.240 nan 0.000 0.399 189 A N 2.148 124.832 122.820 -0.227 0.000 1.841 189 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 189 A C 2.175 179.447 177.584 -0.519 0.000 1.195 189 A CA 1.695 53.397 52.037 -0.558 0.000 0.611 189 A CB -0.547 18.141 19.000 -0.521 0.000 0.835 189 A HN 0.406 nan 8.150 nan 0.000 0.443 190 K N -0.548 119.735 120.400 -0.194 0.000 2.032 190 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 190 K C -0.665 175.944 176.600 0.014 0.000 1.048 190 K CA 1.803 58.080 56.287 -0.017 0.000 0.927 190 K CB -1.033 31.494 32.500 0.044 0.000 0.712 190 K HN 0.351 nan 8.250 nan 0.000 0.441 191 P HA -0.162 nan 4.420 nan 0.000 0.215 191 P C 1.176 178.503 177.300 0.044 0.000 1.157 191 P CA 1.227 64.335 63.100 0.014 0.000 0.868 191 P CB 0.053 31.758 31.700 0.009 0.000 0.788 192 L N -2.692 118.563 121.223 0.053 0.000 2.093 192 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 192 L C 2.382 179.497 176.870 0.408 0.000 1.085 192 L CA 1.216 56.195 54.840 0.230 0.000 0.755 192 L CB -0.829 41.342 42.059 0.187 0.000 0.904 192 L HN -0.080 nan 8.230 nan 0.000 0.435 193 F N 0.208 120.268 119.950 0.184 0.000 2.146 193 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 193 F C 2.535 178.398 175.800 0.104 0.000 1.096 193 F CA 0.683 58.798 58.000 0.193 0.000 1.275 193 F CB -1.192 37.887 39.000 0.132 0.000 1.008 193 F HN 0.157 nan 8.300 nan 0.000 0.480 194 N N 0.521 119.361 118.700 0.234 0.000 2.094 194 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 194 N C 2.078 177.579 175.510 -0.014 0.000 1.023 194 N CA 1.306 54.409 53.050 0.088 0.000 0.857 194 N CB -0.515 37.999 38.487 0.044 0.000 1.013 194 N HN 0.253 nan 8.380 nan 0.000 0.426 195 L N -0.433 120.731 121.223 -0.099 0.000 2.023 195 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 195 L C 1.581 178.178 176.870 -0.455 0.000 1.073 195 L CA 1.489 56.102 54.840 -0.380 0.000 0.745 195 L CB -0.136 41.509 42.059 -0.690 0.000 0.900 195 L HN 0.006 nan 8.230 nan 0.000 0.435 196 F N -2.646 117.285 119.950 -0.033 0.000 2.582 196 F HA 0.128 4.655 4.527 -0.000 0.000 0.290 196 F C 0.217 175.689 175.800 -0.546 0.000 1.115 196 F CA -0.040 57.795 58.000 -0.274 0.000 1.445 196 F CB 0.173 39.007 39.000 -0.276 0.000 1.126 196 F HN -0.098 nan 8.300 nan 0.000 0.574 197 Y N 0.214 120.620 120.300 0.178 0.000 2.477 197 Y HA 0.324 4.874 4.550 -0.000 0.000 0.340 197 Y C -1.879 173.996 175.900 -0.041 0.000 0.987 197 Y CA -2.889 55.212 58.100 0.002 0.000 1.127 197 Y CB -0.130 38.239 38.460 -0.152 0.000 1.139 197 Y HN -0.156 nan 8.280 nan 0.000 0.637 198 P HA -0.214 nan 4.420 nan 0.000 0.218 198 P C 0.794 178.092 177.300 -0.003 0.000 1.146 198 P CA 1.576 64.694 63.100 0.029 0.000 0.813 198 P CB 0.492 32.187 31.700 -0.008 0.000 0.778 199 E N -0.607 119.571 120.200 -0.037 0.000 2.333 199 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 199 E C 1.695 178.176 176.600 -0.199 0.000 1.007 199 E CA 0.552 56.877 56.400 -0.125 0.000 0.845 199 E CB -0.421 29.200 29.700 -0.133 0.000 0.766 199 E HN 0.334 nan 8.360 nan 0.000 0.507 200 L N -0.382 120.760 121.223 -0.135 0.000 2.592 200 L HA 0.176 4.516 4.340 -0.000 0.000 0.227 200 L C 2.135 179.092 176.870 0.145 0.000 1.127 200 L CA -0.089 54.691 54.840 -0.101 0.000 0.884 200 L CB 0.055 41.769 42.059 -0.575 0.000 1.065 200 L HN 0.085 nan 8.230 nan 0.000 0.457 201 A N 0.531 123.418 122.820 0.112 0.000 2.067 201 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 201 A C 2.232 179.934 177.584 0.196 0.000 1.158 201 A CA 1.388 53.532 52.037 0.179 0.000 0.661 201 A CB -0.676 18.392 19.000 0.114 0.000 0.801 201 A HN 0.409 nan 8.150 nan 0.000 0.452 202 G N -1.511 107.392 108.800 0.173 0.000 2.744 202 G HA2 0.186 4.146 3.960 -0.000 0.000 0.211 202 G HA3 0.186 4.146 3.960 -0.000 0.000 0.211 202 G C 0.213 175.418 174.900 0.507 0.000 1.143 202 G CA -0.248 45.102 45.100 0.417 0.000 0.788 202 G HN 0.329 nan 8.290 nan 0.000 0.534 203 F N 0.301 120.460 119.950 0.349 0.000 2.467 203 F HA 0.242 4.769 4.527 -0.000 0.000 0.362 203 F C 1.466 177.418 175.800 0.253 0.000 1.090 203 F CA -0.420 57.777 58.000 0.327 0.000 1.202 203 F CB 1.761 40.880 39.000 0.198 0.000 1.113 203 F HN -0.193 nan 8.300 nan 0.000 0.541 204 V N 1.824 121.962 119.914 0.375 0.000 2.358 204 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 204 V C 0.926 177.088 176.094 0.113 0.000 1.047 204 V CA 1.462 63.893 62.300 0.217 0.000 1.035 204 V CB -0.396 31.513 31.823 0.143 0.000 0.658 204 V HN 0.626 nan 8.190 nan 0.000 0.452 205 Q N -0.263 119.579 119.800 0.070 0.000 2.788 205 Q HA 0.252 4.592 4.340 -0.000 0.000 0.261 205 Q C -1.991 174.053 176.000 0.073 0.000 1.029 205 Q CA -1.636 54.150 55.803 -0.029 0.000 0.848 205 Q CB 1.154 29.664 28.738 -0.380 0.000 1.185 205 Q HN 0.405 nan 8.270 nan 0.000 0.482 206 P HA -0.104 nan 4.420 nan 0.000 0.220 206 P C 0.854 178.159 177.300 0.009 0.000 1.148 206 P CA 0.925 64.069 63.100 0.072 0.000 0.803 206 P CB 0.338 32.212 31.700 0.289 0.000 0.782 207 L N -1.584 119.660 121.223 0.034 0.000 2.653 207 L HA 0.303 4.643 4.340 -0.000 0.000 0.231 207 L C 1.036 177.936 176.870 0.050 0.000 1.153 207 L CA -0.700 54.138 54.840 -0.003 0.000 0.933 207 L CB -0.555 41.499 42.059 -0.009 0.000 1.175 207 L HN -0.158 nan 8.230 nan 0.000 0.473 208 A N 0.290 123.176 122.820 0.110 0.000 2.498 208 A HA 0.359 4.679 4.320 -0.000 0.000 0.239 208 A C 1.449 179.212 177.584 0.297 0.000 1.068 208 A CA 0.498 52.677 52.037 0.237 0.000 0.766 208 A CB 0.464 19.629 19.000 0.276 0.000 1.003 208 A HN 0.384 nan 8.150 nan 0.000 0.497 209 G N 0.900 109.861 108.800 0.269 0.000 2.572 209 G HA2 0.160 4.120 3.960 -0.000 0.000 0.216 209 G HA3 0.160 4.120 3.960 -0.000 0.000 0.216 209 G C 0.277 175.289 174.900 0.187 0.000 1.133 209 G CA 0.287 45.535 45.100 0.247 0.000 0.791 209 G HN 0.736 nan 8.290 nan 0.000 0.538 210 E N 0.367 120.707 120.200 0.233 0.000 2.152 210 E HA 0.519 4.869 4.350 -0.000 0.000 0.285 210 E C -0.637 176.107 176.600 0.241 0.000 1.043 210 E CA -0.352 56.125 56.400 0.128 0.000 0.839 210 E CB 0.575 30.354 29.700 0.131 0.000 1.069 210 E HN 0.383 nan 8.360 nan 0.000 0.399 211 F N 0.498 120.491 119.950 0.071 0.000 2.719 211 F HA 0.694 5.221 4.527 -0.000 0.000 0.309 211 F C -1.493 174.306 175.800 -0.002 0.000 1.138 211 F CA -1.382 56.577 58.000 -0.068 0.000 0.943 211 F CB 0.822 39.697 39.000 -0.209 0.000 1.304 211 F HN 0.214 nan 8.300 nan 0.000 0.445 212 V N 1.095 121.028 119.914 0.032 0.000 2.962 212 V HA 1.010 5.129 4.120 -0.000 0.000 0.313 212 V C -1.214 174.926 176.094 0.076 0.000 1.099 212 V CA -0.075 62.284 62.300 0.099 0.000 0.971 212 V CB 1.603 33.430 31.823 0.006 0.000 1.028 212 V HN 1.852 nan 8.190 nan 0.000 0.430 213 A N 3.389 126.314 122.820 0.175 0.000 2.581 213 A HA 0.651 4.971 4.320 -0.000 0.000 0.290 213 A C -1.126 176.427 177.584 -0.053 0.000 1.119 213 A CA -0.405 51.596 52.037 -0.059 0.000 0.670 213 A CB 1.199 19.982 19.000 -0.361 0.000 1.280 213 A HN 0.979 nan 8.150 nan 0.000 0.425 214 D N 0.784 121.132 120.400 -0.086 0.000 2.443 214 D HA 0.019 4.659 4.640 -0.000 0.000 0.239 214 D C 0.705 176.991 176.300 -0.024 0.000 1.136 214 D CA -0.460 53.517 54.000 -0.038 0.000 0.879 214 D CB 1.123 41.905 40.800 -0.031 0.000 1.195 214 D HN 0.581 nan 8.370 nan 0.000 0.443 215 R N 0.909 121.446 120.500 0.061 0.000 2.105 215 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 215 R C 1.539 177.907 176.300 0.113 0.000 1.135 215 R CA 1.067 57.250 56.100 0.138 0.000 0.967 215 R CB -0.155 30.191 30.300 0.077 0.000 0.861 215 R HN 0.511 nan 8.270 nan 0.000 0.442 216 E N 0.819 121.047 120.200 0.047 0.000 2.160 216 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 216 E C 1.846 178.471 176.600 0.042 0.000 0.991 216 E CA 0.713 57.138 56.400 0.041 0.000 0.810 216 E CB -0.242 29.470 29.700 0.019 0.000 0.742 216 E HN 0.176 nan 8.360 nan 0.000 0.466 217 L N -0.156 121.052 121.223 -0.024 0.000 2.005 217 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 217 L C 2.057 178.958 176.870 0.052 0.000 1.072 217 L CA 1.637 56.436 54.840 -0.068 0.000 0.744 217 L CB -1.015 40.914 42.059 -0.216 0.000 0.895 217 L HN -0.031 nan 8.230 nan 0.000 0.433 218 F N -0.410 119.691 119.950 0.251 0.000 2.171 218 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 218 F C 2.733 178.726 175.800 0.323 0.000 1.090 218 F CA 1.232 59.464 58.000 0.386 0.000 1.293 218 F CB -1.631 37.652 39.000 0.473 0.000 1.013 218 F HN 0.162 nan 8.300 nan 0.000 0.486 219 C N -0.242 119.259 119.300 0.336 0.000 2.449 219 C HA -0.062 4.398 4.460 -0.000 0.000 0.283 219 C C 2.545 177.649 174.990 0.189 0.000 1.453 219 C CA 1.205 60.336 59.018 0.188 0.000 1.779 219 C CB -1.789 26.004 27.740 0.088 0.000 1.779 219 C HN 0.535 nan 8.230 nan 0.000 0.546 220 S N -0.006 115.815 115.700 0.200 0.000 2.539 220 S HA 0.340 4.810 4.470 -0.000 0.000 0.221 220 S C 0.174 174.872 174.600 0.163 0.000 0.987 220 S CA -0.427 57.861 58.200 0.147 0.000 0.929 220 S CB -0.446 62.806 63.200 0.088 0.000 0.832 220 S HN 0.668 nan 8.310 nan 0.000 0.492 221 I N -1.458 119.267 120.570 0.257 0.000 2.740 221 I HA 0.722 4.892 4.170 -0.000 0.000 0.303 221 I C -3.053 173.258 176.117 0.323 0.000 1.044 221 I CA -3.133 58.300 61.300 0.220 0.000 1.064 221 I CB 1.840 39.930 38.000 0.150 0.000 1.249 221 I HN -0.237 nan 8.210 nan 0.000 0.433 222 P HA 0.301 nan 4.420 nan 0.000 0.274 222 P C -1.339 176.110 177.300 0.250 0.000 1.246 222 P CA 0.073 63.276 63.100 0.171 0.000 0.795 222 P CB 0.470 32.185 31.700 0.025 0.000 1.006 223 F N 0.083 119.932 119.950 -0.168 0.000 2.493 223 F HA 0.372 4.899 4.527 -0.000 0.000 0.329 223 F C 0.439 176.103 175.800 -0.226 0.000 1.126 223 F CA -0.803 57.108 58.000 -0.149 0.000 0.937 223 F CB 0.985 39.930 39.000 -0.093 0.000 1.146 223 F HN 0.042 nan 8.300 nan 0.000 0.442 224 L N 2.712 123.899 121.223 -0.060 0.000 2.426 224 L HA 0.171 4.511 4.340 -0.000 0.000 0.271 224 L C 1.483 178.337 176.870 -0.027 0.000 1.169 224 L CA 0.055 54.849 54.840 -0.076 0.000 0.836 224 L CB 0.912 42.913 42.059 -0.096 0.000 1.112 224 L HN 0.826 nan 8.230 nan 0.000 0.465 225 T N -1.804 112.733 114.554 -0.029 0.000 3.009 225 T HA 0.100 4.450 4.350 -0.000 0.000 0.258 225 T C 0.981 175.735 174.700 0.089 0.000 1.063 225 T CA 0.367 62.488 62.100 0.034 0.000 1.139 225 T CB 0.104 68.991 68.868 0.031 0.000 0.890 225 T HN 0.679 nan 8.240 nan 0.000 0.471 226 G N -0.346 108.505 108.800 0.084 0.000 3.022 226 G HA2 0.333 4.293 3.960 -0.000 0.000 0.157 226 G HA3 0.333 4.293 3.960 -0.000 0.000 0.157 226 G C 0.486 175.436 174.900 0.083 0.000 1.468 226 G CA -0.235 44.930 45.100 0.109 0.000 1.058 226 G HN 0.218 nan 8.290 nan 0.000 0.581 227 Y N 1.220 121.510 120.300 -0.018 0.000 2.352 227 Y HA 0.074 4.624 4.550 -0.000 0.000 0.292 227 Y C 2.737 178.607 175.900 -0.050 0.000 1.136 227 Y CA 1.556 59.636 58.100 -0.033 0.000 1.227 227 Y CB -0.155 38.275 38.460 -0.051 0.000 0.991 227 Y HN 0.254 nan 8.280 nan 0.000 0.545 228 A N -0.646 122.194 122.820 0.032 0.000 2.216 228 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 228 A C 2.323 179.817 177.584 -0.150 0.000 1.160 228 A CA 1.114 53.118 52.037 -0.055 0.000 0.725 228 A CB -1.334 17.637 19.000 -0.047 0.000 0.784 228 A HN 0.442 nan 8.150 nan 0.000 0.472 229 V N 0.491 120.307 119.914 -0.165 0.000 2.282 229 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 229 V C 2.370 178.305 176.094 -0.264 0.000 1.057 229 V CA 2.789 64.976 62.300 -0.189 0.000 1.032 229 V CB -0.445 31.309 31.823 -0.115 0.000 0.645 229 V HN 0.692 nan 8.190 nan 0.000 0.447 230 E N -0.466 119.571 120.200 -0.272 0.000 2.106 230 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 230 E C 2.218 178.663 176.600 -0.259 0.000 0.984 230 E CA 1.755 57.989 56.400 -0.276 0.000 0.806 230 E CB -0.871 28.693 29.700 -0.226 0.000 0.750 230 E HN 0.660 nan 8.360 nan 0.000 0.458 231 T N 0.897 115.342 114.554 -0.182 0.000 2.684 231 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 231 T C 1.945 176.545 174.700 -0.167 0.000 1.036 231 T CA 1.627 63.684 62.100 -0.072 0.000 1.148 231 T CB -0.560 68.288 68.868 -0.033 0.000 0.863 231 T HN 0.415 nan 8.240 nan 0.000 0.436 232 G N 0.850 109.520 108.800 -0.217 0.000 2.408 232 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.217 232 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.217 232 G C 1.555 176.251 174.900 -0.340 0.000 1.150 232 G CA 0.280 45.227 45.100 -0.255 0.000 0.776 232 G HN 0.472 nan 8.290 nan 0.000 0.542 233 I N 0.506 120.834 120.570 -0.403 0.000 2.179 233 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 233 I C 2.900 178.695 176.117 -0.537 0.000 1.088 233 I CA 0.788 61.811 61.300 -0.462 0.000 1.357 233 I CB -0.183 37.520 38.000 -0.496 0.000 1.051 233 I HN 0.106 nan 8.210 nan 0.000 0.409 234 M N 0.315 119.584 119.600 -0.553 0.000 2.073 234 M HA -0.242 4.238 4.480 -0.000 0.000 0.258 234 M C 2.470 178.375 176.300 -0.659 0.000 1.070 234 M CA 2.102 57.003 55.300 -0.664 0.000 1.103 234 M CB -1.047 31.204 32.600 -0.583 0.000 1.321 234 M HN 0.212 nan 8.290 nan 0.000 0.405 235 I N 0.121 120.323 120.570 -0.613 0.000 2.179 235 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 235 I C 1.978 177.817 176.117 -0.464 0.000 1.088 235 I CA 1.287 62.188 61.300 -0.666 0.000 1.357 235 I CB -0.522 37.049 38.000 -0.715 0.000 1.051 235 I HN 0.263 nan 8.210 nan 0.000 0.409 236 D N 0.258 120.431 120.400 -0.379 0.000 2.149 236 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 236 D C 2.381 178.513 176.300 -0.279 0.000 0.972 236 D CA 1.012 54.850 54.000 -0.270 0.000 0.835 236 D CB -0.235 40.441 40.800 -0.207 0.000 0.966 236 D HN 0.142 nan 8.370 nan 0.000 0.476 237 V N 1.396 121.072 119.914 -0.396 0.000 2.343 237 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 237 V C 2.503 178.382 176.094 -0.359 0.000 1.051 237 V CA 1.002 63.040 62.300 -0.436 0.000 1.036 237 V CB -0.463 30.867 31.823 -0.821 0.000 0.654 237 V HN 0.126 nan 8.190 nan 0.000 0.451 238 L N 0.588 121.573 121.223 -0.397 0.000 1.990 238 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 238 L C 2.388 179.147 176.870 -0.185 0.000 1.072 238 L CA 2.158 56.826 54.840 -0.287 0.000 0.755 238 L CB -0.734 41.129 42.059 -0.326 0.000 0.889 238 L HN 0.221 nan 8.230 nan 0.000 0.432 239 K N -0.691 119.603 120.400 -0.176 0.000 2.147 239 K HA -0.219 4.101 4.320 -0.000 0.000 0.205 239 K C 2.136 178.685 176.600 -0.085 0.000 1.049 239 K CA 1.681 57.906 56.287 -0.104 0.000 0.936 239 K CB -0.145 32.301 32.500 -0.090 0.000 0.722 239 K HN 0.266 nan 8.250 nan 0.000 0.446 240 K N 0.746 121.082 120.400 -0.107 0.000 2.021 240 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 240 K C 1.765 178.330 176.600 -0.059 0.000 1.047 240 K CA 1.266 57.508 56.287 -0.075 0.000 0.943 240 K CB 0.249 32.701 32.500 -0.080 0.000 0.725 240 K HN 0.088 nan 8.250 nan 0.000 0.439 241 V N -3.068 116.801 119.914 -0.074 0.000 3.565 241 V HA 0.437 4.557 4.120 -0.000 0.000 0.260 241 V C 0.649 176.731 176.094 -0.019 0.000 1.231 241 V CA 0.260 62.538 62.300 -0.037 0.000 1.100 241 V CB -0.459 31.349 31.823 -0.025 0.000 0.807 241 V HN 0.404 nan 8.190 nan 0.000 0.454 242 G N 0.321 109.095 108.800 -0.044 0.000 2.692 242 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 242 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 242 G C -0.314 174.575 174.900 -0.017 0.000 1.243 242 G CA -0.102 44.981 45.100 -0.029 0.000 0.782 242 G HN 0.747 nan 8.290 nan 0.000 0.625 243 L N 2.212 123.407 121.223 -0.047 0.000 2.042 243 L HA 0.114 4.454 4.340 -0.000 0.000 0.210 243 L C 2.860 179.790 176.870 0.101 0.000 1.076 243 L CA 3.592 58.373 54.840 -0.098 0.000 0.749 243 L CB -0.957 40.965 42.059 -0.229 0.000 0.893 243 L HN 1.390 nan 8.230 nan 0.000 0.432 244 G N -1.306 107.587 108.800 0.156 0.000 2.479 244 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.220 244 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.220 244 G C 1.339 176.384 174.900 0.242 0.000 1.115 244 G CA 0.692 45.937 45.100 0.242 0.000 0.757 244 G HN 0.644 nan 8.290 nan 0.000 0.560 245 A N -0.555 122.381 122.820 0.194 0.000 2.308 245 A HA 0.625 4.945 4.320 -0.000 0.000 0.217 245 A C 1.015 178.759 177.584 0.267 0.000 1.216 245 A CA -0.184 51.963 52.037 0.183 0.000 0.864 245 A CB -0.001 19.065 19.000 0.110 0.000 0.902 245 A HN 0.353 nan 8.150 nan 0.000 0.499 246 M N 0.043 119.869 119.600 0.375 0.000 2.423 246 M HA 0.633 5.113 4.480 -0.000 0.000 0.335 246 M C -0.088 176.640 176.300 0.712 0.000 1.177 246 M CA -0.177 55.459 55.300 0.560 0.000 1.038 246 M CB 1.839 34.758 32.600 0.532 0.000 1.641 246 M HN 0.209 nan 8.290 nan 0.000 0.455 247 A N 2.084 125.297 122.820 0.654 0.000 2.564 247 A HA 0.816 5.136 4.320 -0.000 0.000 0.288 247 A C -1.716 176.155 177.584 0.479 0.000 1.164 247 A CA -0.700 51.609 52.037 0.454 0.000 0.712 247 A CB 2.037 21.251 19.000 0.356 0.000 1.303 247 A HN 0.800 nan 8.150 nan 0.000 0.418 248 Q N -0.209 119.735 119.800 0.239 0.000 2.379 248 Q HA 0.736 5.076 4.340 -0.000 0.000 0.278 248 Q C -1.961 174.154 176.000 0.192 0.000 1.068 248 Q CA -0.902 55.058 55.803 0.261 0.000 0.816 248 Q CB 2.163 31.047 28.738 0.244 0.000 1.387 248 Q HN 0.528 nan 8.270 nan 0.000 0.413 249 V N 1.743 121.778 119.914 0.201 0.000 2.487 249 V HA 0.212 4.332 4.120 -0.000 0.000 0.298 249 V C -0.711 175.489 176.094 0.176 0.000 1.028 249 V CA -0.726 61.708 62.300 0.223 0.000 0.860 249 V CB 1.622 33.589 31.823 0.240 0.000 0.991 249 V HN 0.878 nan 8.190 nan 0.000 0.427 250 D N 3.970 124.468 120.400 0.163 0.000 2.382 250 D HA 0.148 4.788 4.640 -0.000 0.000 0.259 250 D C 0.566 177.017 176.300 0.252 0.000 1.224 250 D CA 0.323 54.422 54.000 0.165 0.000 0.894 250 D CB 1.098 41.974 40.800 0.127 0.000 1.127 250 D HN 0.500 nan 8.370 nan 0.000 0.487 251 L N 3.222 124.555 121.223 0.184 0.000 2.728 251 L HA 0.316 4.656 4.340 -0.000 0.000 0.238 251 L C 1.601 178.435 176.870 -0.061 0.000 1.143 251 L CA -0.002 54.841 54.840 0.005 0.000 0.937 251 L CB -0.344 41.671 42.059 -0.074 0.000 1.225 251 L HN 0.705 nan 8.230 nan 0.000 0.507 252 G N 1.018 109.903 108.800 0.141 0.000 2.554 252 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.253 252 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.253 252 G C -0.210 174.742 174.900 0.088 0.000 1.172 252 G CA -0.378 44.796 45.100 0.123 0.000 0.950 252 G HN 0.272 nan 8.290 nan 0.000 0.557 253 E N 0.580 120.789 120.200 0.015 0.000 2.242 253 E HA 0.690 5.040 4.350 -0.000 0.000 0.275 253 E C 0.114 176.658 176.600 -0.093 0.000 1.002 253 E CA -0.541 55.859 56.400 -0.000 0.000 0.841 253 E CB 1.406 31.103 29.700 -0.004 0.000 1.109 253 E HN 0.497 nan 8.360 nan 0.000 0.394 254 R N 1.204 121.639 120.500 -0.107 0.000 2.512 254 R HA 0.190 4.530 4.340 -0.000 0.000 0.291 254 R C -1.175 175.036 176.300 -0.149 0.000 1.097 254 R CA -0.224 55.731 56.100 -0.242 0.000 0.940 254 R CB 1.502 31.429 30.300 -0.621 0.000 1.198 254 R HN 0.557 nan 8.270 nan 0.000 0.429 255 Q N 0.974 120.699 119.800 -0.126 0.000 2.244 255 Q HA 0.221 4.561 4.340 -0.000 0.000 0.276 255 Q C 0.118 176.043 176.000 -0.125 0.000 1.122 255 Q CA 0.622 56.367 55.803 -0.096 0.000 0.920 255 Q CB -0.491 28.197 28.738 -0.084 0.000 1.186 255 Q HN 0.850 nan 8.270 nan 0.000 0.393 256 N N 1.977 120.621 118.700 -0.094 0.000 2.415 256 N HA 0.475 5.215 4.740 -0.000 0.000 0.248 256 N C 0.257 175.655 175.510 -0.187 0.000 1.271 256 N CA -0.096 52.900 53.050 -0.090 0.000 0.913 256 N CB 0.415 nan 38.487 nan 0.000 1.129 256 N HN 0.741 nan 8.380 nan 0.000 0.444 257 R N -0.244 120.145 120.500 -0.184 0.000 2.577 257 R HA 0.371 4.711 4.340 -0.000 0.000 0.269 257 R C -0.534 175.591 176.300 -0.293 0.000 1.084 257 R CA -0.420 55.476 56.100 -0.341 0.000 1.163 257 R CB 0.215 30.423 30.300 -0.154 0.000 1.100 257 R HN 0.926 nan 8.270 nan 0.000 0.547 258 H N -0.204 118.845 119.070 -0.035 0.000 2.467 258 H HA 0.643 5.199 4.556 -0.000 0.000 0.331 258 H C -0.489 174.777 175.328 -0.104 0.000 1.120 258 H CA -0.766 55.240 56.048 -0.071 0.000 1.270 258 H CB 0.971 30.683 29.762 -0.083 0.000 1.466 258 H HN 0.367 nan 8.280 nan 0.000 0.504 259 Q N 0.241 120.033 119.800 -0.014 0.000 2.575 259 Q HA 0.248 4.588 4.340 -0.000 0.000 0.290 259 Q C -1.234 174.653 176.000 -0.188 0.000 0.963 259 Q CA -0.974 54.773 55.803 -0.093 0.000 0.783 259 Q CB 2.291 31.019 28.738 -0.017 0.000 1.467 259 Q HN 0.714 nan 8.270 nan 0.000 0.402 260 H N 2.108 121.184 119.070 0.010 0.000 2.668 260 H HA 0.082 4.638 4.556 -0.000 0.000 0.303 260 H C 0.782 176.103 175.328 -0.012 0.000 1.074 260 H CA -0.123 55.928 56.048 0.004 0.000 1.406 260 H CB 1.462 31.225 29.762 0.002 0.000 1.442 260 H HN 0.531 nan 8.280 nan 0.000 0.482 261 L N 4.887 126.170 121.223 0.101 0.000 2.051 261 L HA -0.264 4.076 4.340 -0.000 0.000 0.214 261 L C 2.756 179.654 176.870 0.046 0.000 1.076 261 L CA 1.780 56.657 54.840 0.060 0.000 0.758 261 L CB -0.525 41.578 42.059 0.073 0.000 0.890 261 L HN 0.647 nan 8.230 nan 0.000 0.433 262 R N -0.760 119.788 120.500 0.080 0.000 2.117 262 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 262 R C 1.484 177.687 176.300 -0.161 0.000 1.143 262 R CA 2.127 58.236 56.100 0.014 0.000 0.968 262 R CB -0.769 29.588 30.300 0.095 0.000 0.863 262 R HN 0.443 nan 8.270 nan 0.000 0.444 263 D N 0.717 121.057 120.400 -0.101 0.000 2.249 263 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 263 D C 2.112 178.275 176.300 -0.229 0.000 0.962 263 D CA 0.678 54.565 54.000 -0.188 0.000 0.860 263 D CB -0.010 40.736 40.800 -0.091 0.000 0.955 263 D HN 0.315 nan 8.370 nan 0.000 0.505 264 L N 0.551 121.675 121.223 -0.164 0.000 2.131 264 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 264 L C 2.529 179.259 176.870 -0.234 0.000 1.092 264 L CA 0.616 55.334 54.840 -0.202 0.000 0.759 264 L CB -0.434 41.559 42.059 -0.110 0.000 0.903 264 L HN -0.025 nan 8.230 nan 0.000 0.435 265 S N 0.457 116.038 115.700 -0.198 0.000 2.370 265 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 265 S C 2.085 176.489 174.600 -0.327 0.000 1.033 265 S CA 1.498 59.606 58.200 -0.152 0.000 1.011 265 S CB -0.040 63.110 63.200 -0.083 0.000 0.852 265 S HN 0.438 nan 8.310 nan 0.000 0.457 266 R N 0.230 120.446 120.500 -0.474 0.000 2.148 266 R HA 0.166 4.506 4.340 -0.000 0.000 0.223 266 R C 2.334 178.379 176.300 -0.425 0.000 1.088 266 R CA 1.275 57.011 56.100 -0.606 0.000 0.985 266 R CB -0.386 29.569 30.300 -0.574 0.000 0.880 266 R HN 0.384 nan 8.270 nan 0.000 0.451 267 M N 0.545 119.867 119.600 -0.463 0.000 2.132 267 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 267 M C 2.026 178.089 176.300 -0.395 0.000 1.065 267 M CA 1.544 56.450 55.300 -0.657 0.000 1.122 267 M CB -0.009 31.869 32.600 -1.203 0.000 1.365 267 M HN 0.078 nan 8.290 nan 0.000 0.411 268 S N -0.740 114.794 115.700 -0.277 0.000 2.382 268 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 268 S C 1.715 176.272 174.600 -0.072 0.000 1.027 268 S CA 1.037 59.165 58.200 -0.120 0.000 0.991 268 S CB -0.469 62.695 63.200 -0.059 0.000 0.823 268 S HN 0.461 nan 8.310 nan 0.000 0.469 269 Y N 2.439 122.560 120.300 -0.298 0.000 2.224 269 Y HA -0.142 4.408 4.550 -0.000 0.000 0.289 269 Y C 2.365 178.167 175.900 -0.164 0.000 1.146 269 Y CA 0.791 58.718 58.100 -0.288 0.000 1.182 269 Y CB -0.835 37.197 38.460 -0.712 0.000 0.983 269 Y HN 0.217 nan 8.280 nan 0.000 0.524 270 A N -0.851 121.839 122.820 -0.217 0.000 1.898 270 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 270 A C 2.366 179.871 177.584 -0.131 0.000 1.181 270 A CA 1.889 53.818 52.037 -0.180 0.000 0.620 270 A CB -1.266 17.732 19.000 -0.003 0.000 0.819 270 A HN 0.296 nan 8.150 nan 0.000 0.442 271 V N -0.278 119.607 119.914 -0.048 0.000 2.287 271 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 271 V C 2.564 178.603 176.094 -0.092 0.000 1.053 271 V CA 2.045 64.320 62.300 -0.041 0.000 1.027 271 V CB -0.950 30.863 31.823 -0.017 0.000 0.646 271 V HN 0.367 nan 8.190 nan 0.000 0.447 272 V N -0.151 119.691 119.914 -0.119 0.000 2.287 272 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 272 V C 2.647 178.630 176.094 -0.186 0.000 1.053 272 V CA 2.126 64.358 62.300 -0.114 0.000 1.027 272 V CB -0.796 30.992 31.823 -0.059 0.000 0.646 272 V HN 0.462 nan 8.190 nan 0.000 0.447 273 R N -0.131 120.166 120.500 -0.339 0.000 2.091 273 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 273 R C 2.417 178.608 176.300 -0.181 0.000 1.136 273 R CA 1.537 57.440 56.100 -0.328 0.000 0.959 273 R CB -0.620 29.399 30.300 -0.468 0.000 0.856 273 R HN 0.559 nan 8.270 nan 0.000 0.437 274 A N 0.637 123.369 122.820 -0.147 0.000 1.873 274 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 274 A C 2.390 179.933 177.584 -0.069 0.000 1.186 274 A CA 1.303 53.279 52.037 -0.101 0.000 0.616 274 A CB -0.533 18.413 19.000 -0.091 0.000 0.823 274 A HN 0.105 nan 8.150 nan 0.000 0.442 275 V N -0.052 119.836 119.914 -0.043 0.000 2.261 275 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 275 V C 3.088 179.135 176.094 -0.079 0.000 1.047 275 V CA 2.038 64.346 62.300 0.013 0.000 1.015 275 V CB -1.285 30.561 31.823 0.039 0.000 0.642 275 V HN 0.619 nan 8.190 nan 0.000 0.446 276 A N 0.090 122.833 122.820 -0.128 0.000 1.908 276 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 276 A C 2.325 179.861 177.584 -0.081 0.000 1.181 276 A CA 2.370 54.327 52.037 -0.133 0.000 0.627 276 A CB -0.571 18.370 19.000 -0.097 0.000 0.818 276 A HN 0.510 nan 8.150 nan 0.000 0.445 277 R N -0.654 119.806 120.500 -0.067 0.000 2.073 277 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 277 R C 2.320 178.601 176.300 -0.032 0.000 1.134 277 R CA 1.520 57.593 56.100 -0.045 0.000 0.952 277 R CB -0.236 30.032 30.300 -0.054 0.000 0.850 277 R HN 0.358 nan 8.270 nan 0.000 0.433 278 R N 0.525 121.010 120.500 -0.024 0.000 2.105 278 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 278 R C 2.310 178.636 176.300 0.042 0.000 1.135 278 R CA 1.312 57.421 56.100 0.015 0.000 0.967 278 R CB -0.820 29.495 30.300 0.025 0.000 0.861 278 R HN 0.357 nan 8.270 nan 0.000 0.442 279 L N -0.018 121.204 121.223 -0.001 0.000 2.083 279 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 279 L C 2.809 179.656 176.870 -0.039 0.000 1.083 279 L CA 1.278 56.082 54.840 -0.061 0.000 0.752 279 L CB -0.373 41.559 42.059 -0.211 0.000 0.899 279 L HN 0.135 nan 8.230 nan 0.000 0.433 280 R N 0.011 120.491 120.500 -0.033 0.000 2.092 280 R HA -0.216 4.124 4.340 -0.000 0.000 0.231 280 R C 2.368 178.664 176.300 -0.007 0.000 1.119 280 R CA 1.531 57.622 56.100 -0.016 0.000 0.970 280 R CB -0.131 30.166 30.300 -0.006 0.000 0.864 280 R HN 0.366 nan 8.270 nan 0.000 0.440 281 Q N 0.463 120.260 119.800 -0.005 0.000 2.124 281 Q HA -0.195 4.144 4.340 -0.000 0.000 0.202 281 Q C 1.271 177.273 176.000 0.003 0.000 0.977 281 Q CA 1.911 57.714 55.803 -0.001 0.000 0.850 281 Q CB 0.133 28.869 28.738 -0.004 0.000 0.901 281 Q HN 0.468 nan 8.270 nan 0.000 0.429 282 E N -1.050 119.155 120.200 0.009 0.000 2.274 282 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 282 E C 0.989 177.590 176.600 0.001 0.000 0.996 282 E CA 0.563 56.969 56.400 0.010 0.000 0.840 282 E CB 0.132 29.844 29.700 0.020 0.000 0.772 282 E HN 0.636 nan 8.360 nan 0.000 0.491 283 G N 0.871 109.669 108.800 -0.003 0.000 2.175 283 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 283 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 283 G C 0.933 175.831 174.900 -0.004 0.000 0.982 283 G CA 0.353 45.451 45.100 -0.003 0.000 0.641 283 G HN 0.184 nan 8.290 nan 0.000 0.527 284 R N -1.149 119.346 120.500 -0.008 0.000 2.115 284 R HA 0.177 4.517 4.340 -0.000 0.000 0.226 284 R C 0.846 177.146 176.300 -0.000 0.000 1.100 284 R CA 0.849 56.948 56.100 -0.002 0.000 0.980 284 R CB 0.003 30.299 30.300 -0.007 0.000 0.875 284 R HN 0.368 nan 8.270 nan 0.000 0.445 285 L N 1.968 123.180 121.223 -0.019 0.000 2.287 285 L HA 0.188 4.528 4.340 -0.000 0.000 0.287 285 L C -0.387 176.479 176.870 -0.007 0.000 1.022 285 L CA -0.189 54.642 54.840 -0.016 0.000 0.814 285 L CB 1.324 43.355 42.059 -0.045 0.000 1.217 285 L HN 0.073 nan 8.230 nan 0.000 0.420 286 Q N 2.907 122.707 119.800 -0.001 0.000 2.496 286 Q HA 0.466 4.806 4.340 -0.000 0.000 0.286 286 Q C -0.954 175.041 176.000 -0.009 0.000 1.103 286 Q CA -0.833 54.967 55.803 -0.005 0.000 0.813 286 Q CB 1.087 29.821 28.738 -0.006 0.000 1.444 286 Q HN 0.626 nan 8.270 nan 0.000 0.443 287 Q N 0.031 119.818 119.800 -0.022 0.000 2.402 287 Q HA -0.260 4.079 4.340 -0.000 0.000 0.356 287 Q C 0.123 176.094 176.000 -0.048 0.000 1.344 287 Q CA 0.694 56.469 55.803 -0.046 0.000 1.062 287 Q CB -1.343 27.367 28.738 -0.047 0.000 1.268 287 Q HN 0.753 nan 8.270 nan 0.000 0.383 288 L N 0.624 121.834 121.223 -0.022 0.000 2.054 288 L HA -0.208 4.132 4.340 -0.000 0.000 0.220 288 L C 1.399 178.256 176.870 -0.021 0.000 1.081 288 L CA 2.543 57.403 54.840 0.034 0.000 0.780 288 L CB -0.418 41.722 42.059 0.135 0.000 0.893 288 L HN 0.638 nan 8.230 nan 0.000 0.438 289 R N 1.535 121.844 120.500 -0.318 0.000 2.370 289 R HA 0.028 4.368 4.340 -0.000 0.000 0.309 289 R C -0.351 175.820 176.300 -0.216 0.000 1.059 289 R CA -0.154 55.627 56.100 -0.531 0.000 0.981 289 R CB 0.078 29.712 30.300 -1.108 0.000 0.972 289 R HN 0.397 nan 8.270 nan 0.000 0.437 290 E N 5.966 126.110 120.200 -0.094 0.000 2.351 290 E HA 0.058 4.408 4.350 -0.000 0.000 0.266 290 E C -2.119 174.441 176.600 -0.067 0.000 1.031 290 E CA -1.514 54.853 56.400 -0.055 0.000 0.911 290 E CB 0.695 30.383 29.700 -0.020 0.000 0.986 290 E HN 0.425 nan 8.360 nan 0.000 0.446 291 P HA -0.025 nan 4.420 nan 0.000 0.262 291 P C 0.527 177.807 177.300 -0.032 0.000 1.199 291 P CA 0.701 63.772 63.100 -0.048 0.000 0.763 291 P CB 0.731 32.408 31.700 -0.039 0.000 0.790 292 G N 3.507 112.292 108.800 -0.024 0.000 2.697 292 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.200 292 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.200 292 G C -0.087 174.811 174.900 -0.002 0.000 1.106 292 G CA -0.582 44.510 45.100 -0.014 0.000 0.748 292 G HN 0.577 nan 8.290 nan 0.000 0.503 293 L N 3.749 124.965 121.223 -0.010 0.000 2.700 293 L HA 0.229 4.569 4.340 -0.000 0.000 0.272 293 L C -1.535 175.386 176.870 0.085 0.000 1.176 293 L CA -0.237 54.614 54.840 0.019 0.000 0.961 293 L CB 0.029 42.101 42.059 0.022 0.000 1.249 293 L HN 0.108 nan 8.230 nan 0.000 0.487 294 P HA -0.091 nan 4.420 nan 0.000 0.266 294 P C 0.519 177.946 177.300 0.211 0.000 1.186 294 P CA 0.229 63.442 63.100 0.190 0.000 0.767 294 P CB 0.583 32.454 31.700 0.286 0.000 0.820 295 E N 2.105 122.388 120.200 0.138 0.000 2.110 295 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 295 E C 1.517 178.212 176.600 0.158 0.000 0.988 295 E CA 2.066 58.552 56.400 0.144 0.000 0.804 295 E CB -0.624 29.129 29.700 0.088 0.000 0.745 295 E HN 0.407 nan 8.360 nan 0.000 0.458 296 S N -0.639 115.110 115.700 0.082 0.000 2.442 296 S HA -0.136 4.334 4.470 -0.000 0.000 0.236 296 S C 1.646 176.178 174.600 -0.114 0.000 1.007 296 S CA 0.921 59.095 58.200 -0.044 0.000 0.965 296 S CB -0.599 62.514 63.200 -0.144 0.000 0.773 296 S HN 0.308 nan 8.310 nan 0.000 0.504 297 F N 0.404 120.406 119.950 0.087 0.000 2.710 297 F HA 0.385 4.912 4.527 -0.000 0.000 0.298 297 F C 0.665 176.544 175.800 0.132 0.000 1.137 297 F CA -0.257 57.797 58.000 0.089 0.000 1.444 297 F CB -0.036 39.018 39.000 0.090 0.000 1.111 297 F HN 0.179 nan 8.300 nan 0.000 0.580 298 F N 1.908 121.954 119.950 0.160 0.000 2.313 298 F HA 0.438 4.965 4.527 -0.000 0.000 0.369 298 F C -0.285 175.566 175.800 0.084 0.000 1.109 298 F CA -0.381 57.691 58.000 0.120 0.000 1.132 298 F CB 0.216 39.278 39.000 0.103 0.000 1.291 298 F HN -0.213 nan 8.300 nan 0.000 0.496 299 Q N 7.290 126.891 119.800 -0.332 0.000 3.025 299 Q HA 0.182 4.522 4.340 -0.000 0.000 0.216 299 Q C 0.517 176.379 176.000 -0.230 0.000 0.828 299 Q CA -0.093 55.580 55.803 -0.217 0.000 0.806 299 Q CB 1.703 30.404 28.738 -0.062 0.000 1.423 299 Q HN 0.813 nan 8.270 nan 0.000 0.455 300 L N 0.192 121.232 121.223 -0.304 0.000 2.079 300 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 300 L C 2.082 179.025 176.870 0.123 0.000 1.081 300 L CA 2.015 56.794 54.840 -0.100 0.000 0.752 300 L CB -0.417 41.583 42.059 -0.100 0.000 0.896 300 L HN 0.474 nan 8.230 nan 0.000 0.433 301 S N -2.090 113.654 115.700 0.073 0.000 2.474 301 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 301 S C 0.615 175.303 174.600 0.147 0.000 0.997 301 S CA 0.303 58.580 58.200 0.128 0.000 0.949 301 S CB -0.428 62.821 63.200 0.081 0.000 0.766 301 S HN 0.312 nan 8.310 nan 0.000 0.517 302 D N 1.067 121.518 120.400 0.086 0.000 2.411 302 D HA 0.297 4.937 4.640 -0.000 0.000 0.225 302 D C -1.335 174.979 176.300 0.025 0.000 1.156 302 D CA -0.410 53.621 54.000 0.052 0.000 0.874 302 D CB 0.251 41.046 40.800 -0.009 0.000 1.034 302 D HN 0.330 nan 8.370 nan 0.000 0.502 303 Y N 4.934 125.172 120.300 -0.103 0.000 2.404 303 Y HA 0.329 4.879 4.550 -0.000 0.000 0.344 303 Y C -0.881 174.973 175.900 -0.076 0.000 0.970 303 Y CA -0.916 57.031 58.100 -0.255 0.000 1.180 303 Y CB 0.376 38.670 38.460 -0.275 0.000 1.138 303 Y HN 0.261 nan 8.280 nan 0.000 0.510 304 L N 6.559 127.461 121.223 -0.535 0.000 2.292 304 L HA 0.347 4.687 4.340 -0.000 0.000 0.284 304 L C -0.271 176.313 176.870 -0.476 0.000 1.065 304 L CA -0.564 54.050 54.840 -0.376 0.000 0.806 304 L CB 0.972 42.889 42.059 -0.236 0.000 1.175 304 L HN 0.612 nan 8.230 nan 0.000 0.431 305 H N 3.380 122.264 119.070 -0.310 0.000 2.866 305 H HA 0.485 5.041 4.556 -0.000 0.000 0.287 305 H C -0.970 174.307 175.328 -0.084 0.000 1.106 305 H CA -0.565 55.377 56.048 -0.177 0.000 1.396 305 H CB 1.614 31.446 29.762 0.118 0.000 1.469 305 H HN 0.811 nan 8.280 nan 0.000 0.500 306 A N 4.639 127.260 122.820 -0.333 0.000 2.363 306 A HA 0.512 4.832 4.320 -0.000 0.000 0.270 306 A C -0.036 177.359 177.584 -0.316 0.000 1.121 306 A CA -0.206 51.682 52.037 -0.248 0.000 0.800 306 A CB 0.356 19.256 19.000 -0.167 0.000 1.052 306 A HN 0.506 nan 8.150 nan 0.000 0.493 307 V N -1.364 118.437 119.914 -0.189 0.000 3.130 307 V HA 0.953 5.073 4.120 -0.000 0.000 0.310 307 V C -0.136 175.914 176.094 -0.074 0.000 1.158 307 V CA -0.506 61.711 62.300 -0.139 0.000 1.029 307 V CB 1.446 33.226 31.823 -0.072 0.000 1.057 307 V HN 1.727 nan 8.190 nan 0.000 0.436 308 A N 1.715 124.506 122.820 -0.048 0.000 2.318 308 A HA 0.951 5.271 4.320 -0.000 0.000 0.324 308 A C 0.080 177.655 177.584 -0.015 0.000 1.170 308 A CA 0.063 52.082 52.037 -0.029 0.000 0.810 308 A CB 1.166 20.152 19.000 -0.024 0.000 1.198 308 A HN 1.848 nan 8.150 nan 0.000 0.484 309 T N -0.586 113.961 114.554 -0.013 0.000 2.907 309 T HA 0.682 5.031 4.350 -0.000 0.000 0.290 309 T C -2.343 172.353 174.700 -0.005 0.000 1.066 309 T CA -1.724 60.373 62.100 -0.006 0.000 1.012 309 T CB 1.485 70.350 68.868 -0.006 0.000 1.184 309 T HN 0.183 nan 8.240 nan 0.000 0.522 310 P HA 0.003 nan 4.420 nan 0.000 0.223 310 P C 0.490 177.787 177.300 -0.005 0.000 1.144 310 P CA 0.891 63.990 63.100 -0.003 0.000 0.783 310 P CB -0.104 31.596 31.700 -0.001 0.000 0.771 311 E N -1.200 118.996 120.200 -0.007 0.000 2.501 311 E HA 0.468 4.818 4.350 -0.000 0.000 0.201 311 E C 0.899 177.492 176.600 -0.012 0.000 1.016 311 E CA -0.072 56.323 56.400 -0.009 0.000 0.920 311 E CB 0.124 29.819 29.700 -0.009 0.000 1.023 311 E HN 0.104 nan 8.360 nan 0.000 0.474 312 G N 0.767 109.560 108.800 -0.013 0.000 2.343 312 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.465 312 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.465 312 G C -1.262 173.625 174.900 -0.021 0.000 1.282 312 G CA -1.165 43.925 45.100 -0.016 0.000 0.996 312 G HN 0.061 nan 8.290 nan 0.000 0.521 313 L N 0.276 121.484 121.223 -0.025 0.000 2.371 313 L HA 0.723 5.063 4.340 -0.000 0.000 0.272 313 L C 0.794 177.641 176.870 -0.038 0.000 1.124 313 L CA -0.091 54.729 54.840 -0.034 0.000 0.816 313 L CB 0.806 42.843 42.059 -0.036 0.000 1.129 313 L HN 1.140 nan 8.230 nan 0.000 0.448 314 K N 2.784 123.156 120.400 -0.047 0.000 2.469 314 K HA 0.666 4.986 4.320 -0.000 0.000 0.254 314 K C -1.368 175.191 176.600 -0.068 0.000 0.939 314 K CA -0.703 55.554 56.287 -0.051 0.000 0.812 314 K CB 2.030 34.506 32.500 -0.041 0.000 1.301 314 K HN 0.431 nan 8.250 nan 0.000 0.433 315 L N 2.667 123.846 121.223 -0.073 0.000 2.272 315 L HA 0.348 4.688 4.340 -0.000 0.000 0.284 315 L C -0.070 176.735 176.870 -0.107 0.000 1.045 315 L CA -0.134 54.651 54.840 -0.091 0.000 0.842 315 L CB 0.899 42.907 42.059 -0.086 0.000 1.224 315 L HN 0.788 nan 8.230 nan 0.000 0.430 316 Q N 3.476 123.211 119.800 -0.109 0.000 2.259 316 Q HA 0.348 4.688 4.340 -0.000 0.000 0.249 316 Q C -0.651 175.186 176.000 -0.273 0.000 0.914 316 Q CA -0.142 55.547 55.803 -0.190 0.000 0.904 316 Q CB 1.728 30.392 28.738 -0.124 0.000 1.213 316 Q HN 0.589 nan 8.270 nan 0.000 0.428 317 E N 2.278 122.239 120.200 -0.399 0.000 2.210 317 E HA 0.319 4.669 4.350 -0.000 0.000 0.266 317 E C -1.674 174.653 176.600 -0.456 0.000 0.883 317 E CA -0.631 55.580 56.400 -0.314 0.000 0.761 317 E CB 0.961 30.557 29.700 -0.174 0.000 1.156 317 E HN 0.482 nan 8.360 nan 0.000 0.412 318 Y N 2.138 122.471 120.300 0.055 0.000 2.350 318 Y HA 0.372 4.922 4.550 -0.000 0.000 0.338 318 Y C -0.492 175.453 175.900 0.074 0.000 0.961 318 Y CA -0.890 57.254 58.100 0.072 0.000 1.100 318 Y CB 2.071 40.595 38.460 0.107 0.000 1.179 318 Y HN 0.237 nan 8.280 nan 0.000 0.454 319 V N 3.445 123.472 119.914 0.187 0.000 2.328 319 V HA 0.406 4.526 4.120 -0.000 0.000 0.278 319 V C -0.588 175.591 176.094 0.142 0.000 1.021 319 V CA -0.633 61.750 62.300 0.138 0.000 0.838 319 V CB 1.250 33.122 31.823 0.081 0.000 0.999 319 V HN 0.747 nan 8.190 nan 0.000 0.447 320 E N 3.697 123.990 120.200 0.155 0.000 2.255 320 E HA 0.355 4.705 4.350 -0.000 0.000 0.256 320 E C -0.501 176.190 176.600 0.152 0.000 0.887 320 E CA -0.473 56.015 56.400 0.147 0.000 0.782 320 E CB 1.425 31.200 29.700 0.126 0.000 1.214 320 E HN 0.708 nan 8.360 nan 0.000 0.417 321 E N 3.652 123.949 120.200 0.162 0.000 2.373 321 E HA 0.118 4.468 4.350 -0.000 0.000 0.267 321 E C -0.660 175.986 176.600 0.078 0.000 1.032 321 E CA -0.592 55.871 56.400 0.106 0.000 0.889 321 E CB 0.721 30.470 29.700 0.082 0.000 0.984 321 E HN 0.516 nan 8.360 nan 0.000 0.425 322 L N 6.534 127.766 121.223 0.016 0.000 2.387 322 L HA 0.162 4.502 4.340 -0.000 0.000 0.267 322 L C -1.064 175.754 176.870 -0.086 0.000 1.197 322 L CA -0.164 54.660 54.840 -0.027 0.000 1.070 322 L CB 0.271 42.303 42.059 -0.045 0.000 1.349 322 L HN 0.244 nan 8.230 nan 0.000 0.422 323 V N 3.831 123.646 119.914 -0.166 0.000 2.614 323 V HA 0.260 4.380 4.120 -0.000 0.000 0.291 323 V C 0.316 176.298 176.094 -0.187 0.000 1.049 323 V CA -0.406 61.745 62.300 -0.248 0.000 1.038 323 V CB 1.238 32.737 31.823 -0.539 0.000 0.980 323 V HN 0.707 nan 8.190 nan 0.000 0.481 324 E N 3.984 124.078 120.200 -0.176 0.000 2.256 324 E HA 0.455 4.805 4.350 -0.000 0.000 0.268 324 E C -0.920 175.522 176.600 -0.264 0.000 0.877 324 E CA -0.978 55.311 56.400 -0.184 0.000 0.757 324 E CB 1.243 30.868 29.700 -0.124 0.000 1.183 324 E HN 0.509 nan 8.360 nan 0.000 0.418 325 R N 4.077 124.304 120.500 -0.455 0.000 2.357 325 R HA 0.393 4.733 4.340 -0.000 0.000 0.296 325 R C -2.230 173.796 176.300 -0.457 0.000 1.052 325 R CA -2.306 53.304 56.100 -0.816 0.000 0.988 325 R CB 0.539 29.622 30.300 -2.028 0.000 1.025 325 R HN 0.494 nan 8.270 nan 0.000 0.469 326 P HA 0.235 nan 4.420 nan 0.000 0.276 326 P C -2.566 174.846 177.300 0.187 0.000 1.252 326 P CA -1.862 61.246 63.100 0.014 0.000 0.802 326 P CB -0.276 31.481 31.700 0.096 0.000 1.035 327 P HA 0.063 nan 4.420 nan 0.000 0.258 327 P C 1.228 178.715 177.300 0.311 0.000 1.172 327 P CA 0.523 63.792 63.100 0.282 0.000 0.762 327 P CB -0.093 31.713 31.700 0.178 0.000 0.764 328 I N 3.789 124.572 120.570 0.355 0.000 2.454 328 I HA -0.307 3.863 4.170 -0.000 0.000 0.254 328 I C 1.724 177.865 176.117 0.040 0.000 1.156 328 I CA 1.334 62.707 61.300 0.123 0.000 1.433 328 I CB -0.142 37.607 38.000 -0.418 0.000 1.082 328 I HN 0.395 nan 8.210 nan 0.000 0.432 329 N N 0.451 119.187 118.700 0.060 0.000 2.182 329 N HA -0.282 4.458 4.740 -0.000 0.000 0.192 329 N C 1.259 176.805 175.510 0.060 0.000 1.007 329 N CA 1.544 54.622 53.050 0.046 0.000 0.873 329 N CB -0.075 38.449 38.487 0.063 0.000 0.998 329 N HN 0.480 nan 8.380 nan 0.000 0.436 330 E N -0.500 119.759 120.200 0.098 0.000 2.502 330 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 330 E C 0.691 177.357 176.600 0.109 0.000 1.062 330 E CA 0.146 56.605 56.400 0.098 0.000 0.867 330 E CB 0.644 30.411 29.700 0.111 0.000 0.888 330 E HN 0.114 nan 8.360 nan 0.000 0.510 331 V N 0.253 120.236 119.914 0.115 0.000 3.443 331 V HA 0.138 4.257 4.120 -0.000 0.000 0.277 331 V C -0.262 175.886 176.094 0.090 0.000 1.648 331 V CA -0.110 62.284 62.300 0.157 0.000 1.058 331 V CB 0.908 32.907 31.823 0.293 0.000 0.877 331 V HN 0.100 nan 8.190 nan 0.000 0.417 332 L N 1.619 122.851 121.223 0.015 0.000 2.325 332 L HA 0.539 4.879 4.340 -0.000 0.000 0.279 332 L C 0.619 177.479 176.870 -0.016 0.000 1.054 332 L CA -0.471 54.345 54.840 -0.040 0.000 0.804 332 L CB 1.413 43.410 42.059 -0.104 0.000 1.200 332 L HN 0.225 nan 8.230 nan 0.000 0.436 333 R N 2.358 122.847 120.500 -0.018 0.000 2.504 333 R HA 0.096 4.436 4.340 -0.000 0.000 0.291 333 R C -0.393 175.896 176.300 -0.018 0.000 0.974 333 R CA -0.232 55.862 56.100 -0.011 0.000 1.077 333 R CB 0.419 30.711 30.300 -0.012 0.000 0.926 333 R HN 0.473 nan 8.270 nan 0.000 0.407 334 V N 0.000 119.910 119.914 -0.007 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 334 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 334 V CB 0.000 31.824 31.823 0.001 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556