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 3bxf_1_B DATA FIRST_RESID 94 DATA SEQUENCE LTLLEKTLKE RLNLKDAIIV SGDSDQSPWV KKEMGRAAVA CMKKRFSGKN DATA SEQUENCE IVAVTGGTTI EAVAEMMTPD SKNRELLFVP ARGGLGEDVK NQANTICAHM DATA SEQUENCE AEKASGTYRL LFVPGQLSQG AYSSIIEEPS VKEVLNTIKS ASMLVHGIGE DATA SEQUENCE AKTMAQRRNT PLEDLKKIDD NDAVTEAFGY YFNADGEVVH KVHSVGMQLD DATA SEQUENCE DIDAIPDIIA VAGGSSKAEA IEAYFKKPRN TVLVTDEGAA KKLLR 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 94 L HA 0.000 nan 4.340 nan 0.000 0.249 94 L C 0.000 176.862 176.870 -0.014 0.000 1.165 94 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 94 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 95 T N 0.763 115.310 114.554 -0.012 0.000 2.649 95 T HA -0.276 4.048 4.350 -0.044 0.000 0.268 95 T C 1.763 176.452 174.700 -0.017 0.000 1.036 95 T CA 2.443 64.533 62.100 -0.015 0.000 1.157 95 T CB -0.386 68.474 68.868 -0.013 0.000 0.861 95 T HN 0.210 nan 8.240 nan 0.000 0.445 96 L N -0.039 121.175 121.223 -0.015 0.000 2.017 96 L HA -0.070 4.244 4.340 -0.044 0.000 0.208 96 L C 2.449 179.308 176.870 -0.018 0.000 1.073 96 L CA 1.150 55.981 54.840 -0.015 0.000 0.745 96 L CB -0.353 41.699 42.059 -0.012 0.000 0.894 96 L HN 0.210 nan 8.230 nan 0.000 0.432 97 L N 0.145 121.358 121.223 -0.017 0.000 2.043 97 L HA -0.292 4.022 4.340 -0.044 0.000 0.212 97 L C 2.376 179.229 176.870 -0.028 0.000 1.075 97 L CA 1.909 56.737 54.840 -0.020 0.000 0.752 97 L CB -0.459 41.589 42.059 -0.018 0.000 0.891 97 L HN 0.292 nan 8.230 nan 0.000 0.432 98 E N -1.000 119.182 120.200 -0.030 0.000 2.072 98 E HA -0.261 4.063 4.350 -0.044 0.000 0.191 98 E C 2.149 178.722 176.600 -0.045 0.000 0.985 98 E CA 1.177 57.553 56.400 -0.041 0.000 0.801 98 E CB -0.160 29.517 29.700 -0.037 0.000 0.750 98 E HN 0.425 nan 8.360 nan 0.000 0.452 99 K N 0.776 121.155 120.400 -0.036 0.000 2.097 99 K HA -0.151 4.143 4.320 -0.044 0.000 0.206 99 K C 2.244 178.823 176.600 -0.036 0.000 1.049 99 K CA 1.870 58.136 56.287 -0.035 0.000 0.933 99 K CB -0.070 32.414 32.500 -0.026 0.000 0.717 99 K HN 0.185 nan 8.250 nan 0.000 0.442 100 T N -0.002 114.532 114.554 -0.032 0.000 2.770 100 T HA -0.146 4.177 4.350 -0.044 0.000 0.263 100 T C 1.920 176.597 174.700 -0.039 0.000 1.039 100 T CA 0.900 62.982 62.100 -0.030 0.000 1.142 100 T CB -0.418 68.436 68.868 -0.022 0.000 0.868 100 T HN 0.142 nan 8.240 nan 0.000 0.435 101 L N 1.556 122.751 121.223 -0.047 0.000 2.042 101 L HA 0.033 4.346 4.340 -0.044 0.000 0.210 101 L C 2.703 179.517 176.870 -0.093 0.000 1.076 101 L CA 1.897 56.698 54.840 -0.065 0.000 0.749 101 L CB -0.699 41.319 42.059 -0.070 0.000 0.893 101 L HN 0.281 nan 8.230 nan 0.000 0.432 102 K N -0.462 119.883 120.400 -0.091 0.000 2.020 102 K HA -0.253 4.040 4.320 -0.044 0.000 0.212 102 K C 1.951 178.502 176.600 -0.082 0.000 1.050 102 K CA 2.195 58.422 56.287 -0.101 0.000 0.929 102 K CB -0.170 32.284 32.500 -0.077 0.000 0.714 102 K HN 0.471 nan 8.250 nan 0.000 0.443 103 E N -0.268 119.898 120.200 -0.057 0.000 2.106 103 E HA -0.206 4.118 4.350 -0.044 0.000 0.192 103 E C 2.190 178.768 176.600 -0.038 0.000 0.984 103 E CA 1.082 57.458 56.400 -0.041 0.000 0.806 103 E CB -0.035 29.647 29.700 -0.030 0.000 0.750 103 E HN 0.255 nan 8.360 nan 0.000 0.458 104 R N 0.806 121.282 120.500 -0.039 0.000 2.075 104 R HA -0.059 4.255 4.340 -0.044 0.000 0.232 104 R C 1.781 178.066 176.300 -0.026 0.000 1.126 104 R CA 1.098 57.182 56.100 -0.026 0.000 0.963 104 R CB 0.035 30.323 30.300 -0.021 0.000 0.858 104 R HN 0.135 nan 8.270 nan 0.000 0.435 105 L N 0.427 121.614 121.223 -0.060 0.000 2.607 105 L HA 0.162 4.476 4.340 -0.044 0.000 0.228 105 L C 0.204 177.028 176.870 -0.077 0.000 1.123 105 L CA -0.207 54.593 54.840 -0.067 0.000 0.890 105 L CB -0.111 41.836 42.059 -0.187 0.000 1.103 105 L HN 0.336 nan 8.230 nan 0.000 0.468 106 N N 1.470 120.128 118.700 -0.069 0.000 2.725 106 N HA -0.202 4.512 4.740 -0.044 0.000 0.251 106 N C -0.526 174.936 175.510 -0.080 0.000 1.031 106 N CA 0.521 53.539 53.050 -0.053 0.000 0.720 106 N CB -1.285 37.192 38.487 -0.017 0.000 0.930 106 N HN 0.285 nan 8.380 nan 0.000 0.543 107 L N 0.124 121.260 121.223 -0.146 0.000 2.421 107 L HA 0.216 4.530 4.340 -0.044 0.000 0.263 107 L C 1.911 178.726 176.870 -0.092 0.000 1.122 107 L CA -0.521 54.212 54.840 -0.177 0.000 0.804 107 L CB 0.615 42.508 42.059 -0.276 0.000 1.150 107 L HN 0.160 nan 8.230 nan 0.000 0.457 108 K N -0.093 120.270 120.400 -0.062 0.000 2.148 108 K HA -0.063 4.231 4.320 -0.044 0.000 0.204 108 K C -0.310 176.259 176.600 -0.051 0.000 1.050 108 K CA 1.202 57.466 56.287 -0.039 0.000 0.942 108 K CB 0.304 32.794 32.500 -0.016 0.000 0.724 108 K HN 0.584 nan 8.250 nan 0.000 0.446 109 D N -2.552 117.805 120.400 -0.072 0.000 2.728 109 D HA 0.264 4.878 4.640 -0.044 0.000 0.249 109 D C -1.981 174.260 176.300 -0.098 0.000 1.225 109 D CA -0.365 53.591 54.000 -0.073 0.000 0.748 109 D CB 1.821 42.589 40.800 -0.053 0.000 1.326 109 D HN 0.081 nan 8.370 nan 0.000 0.426 110 A N 1.299 124.065 122.820 -0.090 0.000 2.318 110 A HA 0.728 5.022 4.320 -0.044 0.000 0.317 110 A C -0.990 176.556 177.584 -0.064 0.000 1.159 110 A CA -0.425 51.556 52.037 -0.093 0.000 0.799 110 A CB 0.589 19.528 19.000 -0.101 0.000 1.194 110 A HN 0.320 nan 8.150 nan 0.000 0.479 111 I N 2.990 123.526 120.570 -0.057 0.000 2.355 111 I HA 0.390 4.534 4.170 -0.044 0.000 0.288 111 I C -0.518 175.578 176.117 -0.036 0.000 0.999 111 I CA 0.027 61.302 61.300 -0.041 0.000 1.163 111 I CB 1.345 39.322 38.000 -0.038 0.000 1.316 111 I HN 0.509 nan 8.210 nan 0.000 0.454 112 I N 7.367 127.919 120.570 -0.029 0.000 2.389 112 I HA 0.417 4.561 4.170 -0.044 0.000 0.288 112 I C 0.033 176.141 176.117 -0.015 0.000 0.999 112 I CA -1.036 60.250 61.300 -0.024 0.000 1.129 112 I CB 1.521 39.506 38.000 -0.025 0.000 1.288 112 I HN 0.291 nan 8.210 nan 0.000 0.444 113 V N 2.228 122.134 119.914 -0.012 0.000 3.036 113 V HA 0.500 4.594 4.120 -0.044 0.000 0.308 113 V C 0.519 176.612 176.094 -0.002 0.000 1.070 113 V CA -0.439 61.861 62.300 -0.001 0.000 1.056 113 V CB 1.464 33.290 31.823 0.005 0.000 1.084 113 V HN 0.696 nan 8.190 nan 0.000 0.471 114 S N 1.596 117.304 115.700 0.014 0.000 2.576 114 S HA 0.614 5.058 4.470 -0.044 0.000 0.276 114 S C 0.552 175.149 174.600 -0.004 0.000 1.339 114 S CA 0.625 58.835 58.200 0.017 0.000 1.039 114 S CB 0.387 63.615 63.200 0.046 0.000 0.902 114 S HN 2.169 nan 8.310 nan 0.000 0.516 115 G N 1.968 110.757 108.800 -0.018 0.000 2.728 115 G HA2 -0.104 3.829 3.960 -0.044 0.000 0.294 115 G HA3 -0.104 3.829 3.960 -0.044 0.000 0.294 115 G C -1.229 173.612 174.900 -0.098 0.000 1.342 115 G CA -0.305 44.759 45.100 -0.061 0.000 0.866 115 G HN 0.731 nan 8.290 nan 0.000 0.534 116 D N -0.640 119.672 120.400 -0.146 0.000 2.471 116 D HA 0.570 5.184 4.640 -0.044 0.000 0.245 116 D C 1.609 177.786 176.300 -0.205 0.000 1.116 116 D CA 0.366 54.285 54.000 -0.135 0.000 0.853 116 D CB 1.201 41.942 40.800 -0.097 0.000 1.123 116 D HN 0.789 nan 8.370 nan 0.000 0.540 117 S N 2.386 117.978 115.700 -0.181 0.000 2.469 117 S HA -0.146 4.298 4.470 -0.044 0.000 0.238 117 S C 1.063 175.566 174.600 -0.162 0.000 0.998 117 S CA 0.598 58.675 58.200 -0.204 0.000 0.957 117 S CB 0.087 63.205 63.200 -0.137 0.000 0.764 117 S HN 0.381 nan 8.310 nan 0.000 0.514 118 D N 1.010 121.338 120.400 -0.120 0.000 2.317 118 D HA 0.053 4.667 4.640 -0.044 0.000 0.211 118 D C 1.988 178.229 176.300 -0.098 0.000 0.966 118 D CA 0.733 54.682 54.000 -0.086 0.000 0.876 118 D CB -0.015 40.751 40.800 -0.057 0.000 0.927 118 D HN 0.404 nan 8.370 nan 0.000 0.519 119 Q N -0.747 118.968 119.800 -0.142 0.000 2.391 119 Q HA 0.219 4.533 4.340 -0.044 0.000 0.243 119 Q C -0.048 175.819 176.000 -0.222 0.000 0.874 119 Q CA 0.362 56.083 55.803 -0.135 0.000 0.950 119 Q CB 1.183 29.857 28.738 -0.107 0.000 1.103 119 Q HN -0.039 nan 8.270 nan 0.000 0.544 120 S N 1.943 117.394 115.700 -0.414 0.000 2.664 120 S HA 0.297 4.741 4.470 -0.044 0.000 0.262 120 S C -2.155 171.995 174.600 -0.751 0.000 1.229 120 S CA -0.928 56.757 58.200 -0.858 0.000 1.151 120 S CB 1.971 64.231 63.200 -1.566 0.000 1.054 120 S HN -0.063 nan 8.310 nan 0.000 0.483 121 P HA -0.104 nan 4.420 nan 0.000 0.218 121 P C 1.333 178.576 177.300 -0.095 0.000 1.148 121 P CA 0.873 63.887 63.100 -0.143 0.000 0.822 121 P CB -0.102 31.602 31.700 0.006 0.000 0.784 122 W N -0.994 120.309 121.300 0.006 0.000 2.468 122 W HA -0.064 4.568 4.660 -0.046 0.000 0.262 122 W C 1.204 177.725 176.519 0.004 0.000 1.241 122 W CA 0.334 57.682 57.345 0.005 0.000 1.232 122 W CB -1.941 27.521 29.460 0.004 0.000 1.124 122 W HN -0.281 nan 8.180 nan 0.000 0.597 123 V N 1.970 121.603 119.914 -0.469 0.000 2.515 123 V HA -0.298 3.796 4.120 -0.044 0.000 0.250 123 V C 2.782 178.820 176.094 -0.093 0.000 1.058 123 V CA 2.295 64.427 62.300 -0.281 0.000 1.064 123 V CB -0.959 30.627 31.823 -0.396 0.000 0.675 123 V HN 0.350 nan 8.190 nan 0.000 0.461 124 K N 0.454 120.805 120.400 -0.082 0.000 2.103 124 K HA -0.237 4.057 4.320 -0.044 0.000 0.207 124 K C 2.161 178.771 176.600 0.016 0.000 1.048 124 K CA 1.618 57.889 56.287 -0.027 0.000 0.930 124 K CB -0.085 32.403 32.500 -0.020 0.000 0.716 124 K HN 0.430 nan 8.250 nan 0.000 0.444 125 K N 0.146 120.579 120.400 0.055 0.000 2.097 125 K HA -0.102 4.192 4.320 -0.044 0.000 0.205 125 K C 1.981 178.621 176.600 0.067 0.000 1.050 125 K CA 1.137 57.468 56.287 0.073 0.000 0.938 125 K CB 0.069 32.638 32.500 0.114 0.000 0.718 125 K HN 0.144 nan 8.250 nan 0.000 0.442 126 E N 0.762 121.012 120.200 0.082 0.000 2.106 126 E HA -0.107 4.217 4.350 -0.044 0.000 0.192 126 E C 1.984 178.601 176.600 0.029 0.000 0.984 126 E CA 1.073 57.513 56.400 0.067 0.000 0.806 126 E CB -0.096 29.660 29.700 0.094 0.000 0.750 126 E HN 0.361 nan 8.360 nan 0.000 0.458 127 M N 0.072 119.679 119.600 0.012 0.000 2.108 127 M HA -0.127 4.327 4.480 -0.044 0.000 0.261 127 M C 2.356 178.657 176.300 0.001 0.000 1.066 127 M CA 1.783 57.082 55.300 -0.002 0.000 1.107 127 M CB -0.759 31.834 32.600 -0.012 0.000 1.356 127 M HN 0.151 nan 8.290 nan 0.000 0.406 128 G N 0.063 108.868 108.800 0.008 0.000 2.491 128 G HA2 -0.272 3.661 3.960 -0.044 0.000 0.218 128 G HA3 -0.272 3.661 3.960 -0.044 0.000 0.218 128 G C 1.624 176.527 174.900 0.005 0.000 1.180 128 G CA 1.078 46.183 45.100 0.007 0.000 0.774 128 G HN 0.389 nan 8.290 nan 0.000 0.562 129 R N 0.445 120.952 120.500 0.013 0.000 2.073 129 R HA -0.013 4.301 4.340 -0.044 0.000 0.234 129 R C 2.964 179.263 176.300 -0.001 0.000 1.134 129 R CA 1.438 57.544 56.100 0.010 0.000 0.952 129 R CB -0.395 29.917 30.300 0.021 0.000 0.850 129 R HN 0.324 nan 8.270 nan 0.000 0.433 130 A N 0.644 123.463 122.820 -0.003 0.000 1.902 130 A HA -0.117 4.177 4.320 -0.044 0.000 0.217 130 A C 2.324 179.892 177.584 -0.026 0.000 1.181 130 A CA 1.696 53.724 52.037 -0.014 0.000 0.623 130 A CB -0.692 18.300 19.000 -0.013 0.000 0.818 130 A HN 0.523 nan 8.150 nan 0.000 0.443 131 A N -0.463 122.344 122.820 -0.022 0.000 1.883 131 A HA -0.045 4.249 4.320 -0.044 0.000 0.217 131 A C 2.230 179.792 177.584 -0.037 0.000 1.186 131 A CA 1.884 53.904 52.037 -0.027 0.000 0.624 131 A CB -1.064 17.927 19.000 -0.014 0.000 0.822 131 A HN 0.427 nan 8.150 nan 0.000 0.444 132 V N -0.078 119.823 119.914 -0.021 0.000 2.332 132 V HA -0.299 3.794 4.120 -0.044 0.000 0.248 132 V C 3.054 179.104 176.094 -0.074 0.000 1.055 132 V CA 2.094 64.381 62.300 -0.022 0.000 1.038 132 V CB -1.308 30.519 31.823 0.007 0.000 0.651 132 V HN 0.639 nan 8.190 nan 0.000 0.450 133 A N -1.153 121.631 122.820 -0.061 0.000 1.902 133 A HA -0.293 4.001 4.320 -0.044 0.000 0.217 133 A C 2.416 179.926 177.584 -0.122 0.000 1.181 133 A CA 2.070 54.061 52.037 -0.077 0.000 0.623 133 A CB -1.201 17.771 19.000 -0.046 0.000 0.818 133 A HN 0.620 nan 8.150 nan 0.000 0.443 134 C N -0.610 118.623 119.300 -0.111 0.000 2.422 134 C HA -0.056 4.378 4.460 -0.044 0.000 0.279 134 C C 2.752 177.613 174.990 -0.215 0.000 1.305 134 C CA 1.435 60.377 59.018 -0.126 0.000 1.757 134 C CB -1.363 26.326 27.740 -0.085 0.000 1.962 134 C HN 0.627 nan 8.230 nan 0.000 0.499 135 M N 0.297 119.730 119.600 -0.279 0.000 2.099 135 M HA -0.124 4.330 4.480 -0.044 0.000 0.262 135 M C 2.284 177.938 176.300 -1.077 0.000 1.067 135 M CA 1.884 56.862 55.300 -0.537 0.000 1.124 135 M CB -0.477 31.903 32.600 -0.366 0.000 1.353 135 M HN 0.270 nan 8.290 nan 0.000 0.410 136 K N 0.270 120.198 120.400 -0.788 0.000 2.209 136 K HA -0.164 4.130 4.320 -0.044 0.000 0.204 136 K C 1.987 178.373 176.600 -0.356 0.000 1.048 136 K CA 1.014 56.907 56.287 -0.657 0.000 0.940 136 K CB -0.180 32.199 32.500 -0.202 0.000 0.729 136 K HN 0.252 nan 8.250 nan 0.000 0.451 137 K N 1.214 121.455 120.400 -0.266 0.000 2.097 137 K HA -0.144 4.150 4.320 -0.044 0.000 0.206 137 K C 1.646 178.173 176.600 -0.122 0.000 1.049 137 K CA 1.366 57.568 56.287 -0.142 0.000 0.933 137 K CB 0.150 32.585 32.500 -0.109 0.000 0.717 137 K HN -0.005 nan 8.250 nan 0.000 0.442 138 R N -0.716 119.670 120.500 -0.191 0.000 2.312 138 R HA 0.138 4.451 4.340 -0.044 0.000 0.205 138 R C -0.179 176.145 176.300 0.040 0.000 0.904 138 R CA -0.350 55.701 56.100 -0.081 0.000 1.052 138 R CB 0.220 30.477 30.300 -0.072 0.000 1.014 138 R HN -0.025 nan 8.270 nan 0.000 0.503 139 F N 0.962 120.903 119.950 -0.014 0.000 2.563 139 F HA 0.040 4.540 4.527 -0.045 0.000 0.363 139 F C 1.189 176.977 175.800 -0.020 0.000 1.123 139 F CA -0.337 57.648 58.000 -0.024 0.000 1.307 139 F CB 0.381 39.368 39.000 -0.022 0.000 1.115 139 F HN -0.088 nan 8.300 nan 0.000 0.592 140 S N 0.988 116.792 115.700 0.173 0.000 2.623 140 S HA 0.500 4.944 4.470 -0.044 0.000 0.287 140 S C 1.503 176.123 174.600 0.033 0.000 1.123 140 S CA -0.293 57.953 58.200 0.076 0.000 1.016 140 S CB 0.698 63.921 63.200 0.039 0.000 1.233 140 S HN 0.745 nan 8.310 nan 0.000 0.512 141 G N -0.104 108.700 108.800 0.007 0.000 2.442 141 G HA2 -0.073 3.861 3.960 -0.044 0.000 0.219 141 G HA3 -0.073 3.861 3.960 -0.044 0.000 0.219 141 G C 0.291 175.161 174.900 -0.051 0.000 1.141 141 G CA 0.998 46.090 45.100 -0.015 0.000 0.763 141 G HN 0.492 nan 8.290 nan 0.000 0.554 142 K N 0.044 120.407 120.400 -0.062 0.000 2.468 142 K HA 0.372 4.665 4.320 -0.044 0.000 0.252 142 K C -1.593 174.935 176.600 -0.121 0.000 0.932 142 K CA -0.768 55.459 56.287 -0.100 0.000 0.794 142 K CB 1.358 33.815 32.500 -0.072 0.000 1.241 142 K HN 0.041 nan 8.250 nan 0.000 0.428 143 N N 4.554 123.133 118.700 -0.202 0.000 2.310 143 N HA 0.406 5.120 4.740 -0.044 0.000 0.292 143 N C -1.151 174.208 175.510 -0.252 0.000 1.049 143 N CA -0.538 52.371 53.050 -0.235 0.000 0.849 143 N CB 1.888 40.114 38.487 -0.435 0.000 1.532 143 N HN 0.453 nan 8.380 nan 0.000 0.479 144 I N 1.989 122.456 120.570 -0.172 0.000 2.359 144 I HA 0.248 4.391 4.170 -0.044 0.000 0.284 144 I C -0.310 175.719 176.117 -0.146 0.000 1.018 144 I CA -0.837 60.367 61.300 -0.159 0.000 1.173 144 I CB 1.383 39.331 38.000 -0.086 0.000 1.326 144 I HN 0.053 nan 8.210 nan 0.000 0.462 145 V N 5.947 125.718 119.914 -0.239 0.000 2.333 145 V HA 0.493 4.587 4.120 -0.044 0.000 0.274 145 V C 0.662 176.765 176.094 0.014 0.000 1.028 145 V CA -0.528 61.688 62.300 -0.140 0.000 0.851 145 V CB 1.204 32.840 31.823 -0.312 0.000 1.000 145 V HN 0.792 nan 8.190 nan 0.000 0.456 146 A N 5.433 128.283 122.820 0.050 0.000 2.309 146 A HA 0.830 5.124 4.320 -0.044 0.000 0.298 146 A C -0.209 177.448 177.584 0.121 0.000 1.165 146 A CA -0.377 51.705 52.037 0.076 0.000 0.821 146 A CB 1.132 20.147 19.000 0.026 0.000 1.102 146 A HN 1.466 nan 8.150 nan 0.000 0.500 147 V N 0.541 120.541 119.914 0.144 0.000 2.925 147 V HA 0.879 4.972 4.120 -0.044 0.000 0.311 147 V C -0.023 176.151 176.094 0.134 0.000 1.104 147 V CA 0.023 62.415 62.300 0.154 0.000 0.954 147 V CB 1.228 33.161 31.823 0.183 0.000 1.022 147 V HN 1.260 nan 8.190 nan 0.000 0.427 148 T N 1.693 116.335 114.554 0.147 0.000 2.849 148 T HA 0.819 5.143 4.350 -0.044 0.000 0.276 148 T C 0.714 175.481 174.700 0.111 0.000 0.971 148 T CA 0.105 62.291 62.100 0.144 0.000 0.949 148 T CB 1.305 70.291 68.868 0.196 0.000 1.093 148 T HN 1.511 nan 8.240 nan 0.000 0.545 149 G N -1.220 107.639 108.800 0.098 0.000 2.630 149 G HA2 0.613 4.547 3.960 -0.044 0.000 0.223 149 G HA3 0.613 4.547 3.960 -0.044 0.000 0.223 149 G C 0.557 175.497 174.900 0.066 0.000 1.434 149 G CA -0.427 44.720 45.100 0.077 0.000 1.057 149 G HN 1.853 nan 8.290 nan 0.000 0.570 150 G N -2.779 106.053 108.800 0.054 0.000 2.730 150 G HA2 0.158 4.092 3.960 -0.044 0.000 0.686 150 G HA3 0.158 4.092 3.960 -0.044 0.000 0.686 150 G C 0.897 175.820 174.900 0.039 0.000 1.343 150 G CA 0.641 45.766 45.100 0.042 0.000 0.826 150 G HN 1.698 nan 8.290 nan 0.000 0.582 151 T N -2.760 111.813 114.554 0.031 0.000 2.867 151 T HA -0.048 4.276 4.350 -0.044 0.000 0.268 151 T C 2.313 177.029 174.700 0.028 0.000 1.057 151 T CA 2.629 64.747 62.100 0.030 0.000 1.136 151 T CB -0.386 68.495 68.868 0.022 0.000 0.874 151 T HN 0.906 nan 8.240 nan 0.000 0.466 152 T N 2.578 117.145 114.554 0.022 0.000 2.812 152 T HA 0.103 4.427 4.350 -0.044 0.000 0.264 152 T C 1.827 176.539 174.700 0.020 0.000 1.042 152 T CA 0.859 62.968 62.100 0.015 0.000 1.140 152 T CB -0.219 68.651 68.868 0.004 0.000 0.870 152 T HN 0.268 nan 8.240 nan 0.000 0.445 153 I N 1.709 122.297 120.570 0.030 0.000 2.394 153 I HA -0.027 4.117 4.170 -0.044 0.000 0.251 153 I C 2.504 178.639 176.117 0.030 0.000 1.136 153 I CA 1.027 62.348 61.300 0.034 0.000 1.425 153 I CB -1.351 36.683 38.000 0.055 0.000 1.079 153 I HN 0.232 nan 8.210 nan 0.000 0.425 154 E N 1.914 122.141 120.200 0.045 0.000 2.160 154 E HA -0.164 4.160 4.350 -0.044 0.000 0.195 154 E C 2.157 178.791 176.600 0.055 0.000 0.991 154 E CA 1.614 58.056 56.400 0.071 0.000 0.810 154 E CB -0.129 29.620 29.700 0.081 0.000 0.742 154 E HN 0.401 nan 8.360 nan 0.000 0.466 155 A N -0.119 122.723 122.820 0.036 0.000 1.968 155 A HA -0.051 4.243 4.320 -0.044 0.000 0.217 155 A C 2.437 180.023 177.584 0.004 0.000 1.169 155 A CA 1.270 53.324 52.037 0.028 0.000 0.638 155 A CB -0.524 18.492 19.000 0.027 0.000 0.812 155 A HN 0.183 nan 8.150 nan 0.000 0.446 156 V N 0.103 120.015 119.914 -0.004 0.000 2.295 156 V HA -0.276 3.818 4.120 -0.044 0.000 0.246 156 V C 3.068 179.123 176.094 -0.066 0.000 1.049 156 V CA 1.986 64.277 62.300 -0.015 0.000 1.024 156 V CB -1.391 30.436 31.823 0.006 0.000 0.648 156 V HN 0.594 nan 8.190 nan 0.000 0.447 157 A N -0.018 122.729 122.820 -0.121 0.000 1.883 157 A HA -0.299 3.995 4.320 -0.044 0.000 0.217 157 A C 2.201 179.539 177.584 -0.410 0.000 1.186 157 A CA 2.251 54.091 52.037 -0.328 0.000 0.624 157 A CB -0.599 18.155 19.000 -0.410 0.000 0.822 157 A HN 0.557 nan 8.150 nan 0.000 0.444 158 E N -0.751 119.328 120.200 -0.201 0.000 2.110 158 E HA -0.135 4.188 4.350 -0.044 0.000 0.193 158 E C 1.718 178.287 176.600 -0.051 0.000 0.988 158 E CA 1.417 57.780 56.400 -0.062 0.000 0.804 158 E CB -0.171 29.573 29.700 0.073 0.000 0.745 158 E HN 0.467 nan 8.360 nan 0.000 0.458 159 M N -0.328 119.245 119.600 -0.045 0.000 2.495 159 M HA 0.182 4.636 4.480 -0.044 0.000 0.237 159 M C 0.513 176.800 176.300 -0.022 0.000 1.131 159 M CA -0.046 55.244 55.300 -0.017 0.000 1.032 159 M CB -0.690 31.912 32.600 0.002 0.000 1.513 159 M HN 0.176 nan 8.290 nan 0.000 0.488 160 M N 2.216 121.782 119.600 -0.056 0.000 2.249 160 M HA 0.138 4.592 4.480 -0.044 0.000 0.340 160 M C 0.234 176.525 176.300 -0.014 0.000 1.166 160 M CA 0.454 55.736 55.300 -0.031 0.000 1.115 160 M CB 0.297 32.845 32.600 -0.087 0.000 1.606 160 M HN 0.348 nan 8.290 nan 0.000 0.448 161 T N 2.971 117.543 114.554 0.030 0.000 2.896 161 T HA 0.793 5.117 4.350 -0.044 0.000 0.297 161 T C -2.861 171.881 174.700 0.070 0.000 1.108 161 T CA -1.909 60.213 62.100 0.037 0.000 1.004 161 T CB 1.295 70.184 68.868 0.035 0.000 1.159 161 T HN 0.458 nan 8.240 nan 0.000 0.499 162 P HA 0.177 nan 4.420 nan 0.000 0.266 162 P C -0.646 176.711 177.300 0.096 0.000 1.193 162 P CA 0.034 63.180 63.100 0.077 0.000 0.770 162 P CB 0.226 31.959 31.700 0.054 0.000 0.836 163 D N 0.542 121.011 120.400 0.114 0.000 2.343 163 D HA 0.046 4.660 4.640 -0.044 0.000 0.255 163 D C 1.108 177.460 176.300 0.087 0.000 1.187 163 D CA 0.176 54.255 54.000 0.133 0.000 0.875 163 D CB 0.606 41.502 40.800 0.160 0.000 1.136 163 D HN 0.203 nan 8.370 nan 0.000 0.469 164 S N 3.929 119.676 115.700 0.078 0.000 2.382 164 S HA -0.192 4.252 4.470 -0.044 0.000 0.228 164 S C 1.498 176.127 174.600 0.048 0.000 1.027 164 S CA 0.745 58.977 58.200 0.053 0.000 0.991 164 S CB -0.208 63.019 63.200 0.044 0.000 0.823 164 S HN 0.522 nan 8.310 nan 0.000 0.469 165 K N 1.123 121.558 120.400 0.059 0.000 2.439 165 K HA 0.082 4.376 4.320 -0.044 0.000 0.197 165 K C -0.138 176.486 176.600 0.040 0.000 1.041 165 K CA 0.452 56.769 56.287 0.049 0.000 0.970 165 K CB -0.300 32.236 32.500 0.060 0.000 0.773 165 K HN 0.321 nan 8.250 nan 0.000 0.479 166 N N 1.247 119.974 118.700 0.044 0.000 2.780 166 N HA -0.160 4.553 4.740 -0.044 0.000 0.248 166 N C -0.777 174.738 175.510 0.009 0.000 1.102 166 N CA 0.751 53.818 53.050 0.027 0.000 0.697 166 N CB -1.279 37.220 38.487 0.020 0.000 1.028 166 N HN 0.308 nan 8.380 nan 0.000 0.554 167 R N 0.844 121.350 120.500 0.010 0.000 2.694 167 R HA 0.159 4.472 4.340 -0.044 0.000 0.268 167 R C 0.741 176.981 176.300 -0.101 0.000 1.061 167 R CA -0.118 55.961 56.100 -0.035 0.000 1.133 167 R CB 0.723 31.016 30.300 -0.012 0.000 1.020 167 R HN 0.252 nan 8.270 nan 0.000 0.475 168 E N 2.350 122.476 120.200 -0.123 0.000 2.229 168 E HA 0.180 4.504 4.350 -0.044 0.000 0.283 168 E C -1.115 175.338 176.600 -0.245 0.000 1.030 168 E CA -0.284 56.035 56.400 -0.136 0.000 0.836 168 E CB 0.567 30.208 29.700 -0.097 0.000 1.068 168 E HN 0.312 nan 8.360 nan 0.000 0.401 169 L N 5.627 126.710 121.223 -0.234 0.000 2.376 169 L HA 0.429 4.743 4.340 -0.044 0.000 0.275 169 L C -1.170 175.533 176.870 -0.278 0.000 0.987 169 L CA -1.049 53.551 54.840 -0.400 0.000 0.828 169 L CB 1.405 43.232 42.059 -0.386 0.000 1.249 169 L HN 0.491 nan 8.230 nan 0.000 0.409 170 L N 3.690 124.695 121.223 -0.364 0.000 2.325 170 L HA 0.632 4.946 4.340 -0.044 0.000 0.281 170 L C -1.284 175.422 176.870 -0.274 0.000 1.004 170 L CA 0.081 54.820 54.840 -0.169 0.000 0.823 170 L CB 1.188 43.185 42.059 -0.102 0.000 1.236 170 L HN 0.218 nan 8.230 nan 0.000 0.415 171 F N 5.020 124.996 119.950 0.043 0.000 2.443 171 F HA 0.733 5.238 4.527 -0.038 0.000 0.335 171 F C 0.162 176.017 175.800 0.093 0.000 1.104 171 F CA -0.686 57.354 58.000 0.067 0.000 1.013 171 F CB 1.982 41.032 39.000 0.085 0.000 1.136 171 F HN 0.400 nan 8.300 nan 0.000 0.470 172 V N 0.625 120.679 119.914 0.232 0.000 2.925 172 V HA 0.694 4.788 4.120 -0.044 0.000 0.311 172 V C -2.923 173.263 176.094 0.154 0.000 1.104 172 V CA -2.981 59.422 62.300 0.172 0.000 0.954 172 V CB 1.925 33.806 31.823 0.096 0.000 1.022 172 V HN 0.441 nan 8.190 nan 0.000 0.427 173 P HA 0.317 nan 4.420 nan 0.000 0.276 173 P C 0.648 177.999 177.300 0.085 0.000 1.243 173 P CA 0.228 63.396 63.100 0.114 0.000 0.768 173 P CB 1.562 33.328 31.700 0.111 0.000 0.856 174 A N 5.027 127.894 122.820 0.080 0.000 1.877 174 A HA -0.128 4.166 4.320 -0.044 0.000 0.216 174 A C 1.256 178.868 177.584 0.047 0.000 1.186 174 A CA 1.411 53.476 52.037 0.046 0.000 0.620 174 A CB -0.339 18.679 19.000 0.031 0.000 0.822 174 A HN 0.547 nan 8.150 nan 0.000 0.443 175 R N -3.704 116.837 120.500 0.068 0.000 3.003 175 R HA 0.571 4.884 4.340 -0.044 0.000 0.251 175 R C -0.037 176.290 176.300 0.044 0.000 1.265 175 R CA -0.137 55.995 56.100 0.054 0.000 1.026 175 R CB 1.481 31.826 30.300 0.075 0.000 1.307 175 R HN 0.393 nan 8.270 nan 0.000 0.475 176 G N -1.817 106.990 108.800 0.012 0.000 2.815 176 G HA2 0.411 4.345 3.960 -0.044 0.000 0.305 176 G HA3 0.411 4.345 3.960 -0.044 0.000 0.305 176 G C -0.391 174.482 174.900 -0.045 0.000 1.277 176 G CA -0.259 44.836 45.100 -0.009 0.000 0.795 176 G HN 0.818 nan 8.290 nan 0.000 0.528 177 G N -0.991 107.748 108.800 -0.102 0.000 2.393 177 G HA2 -0.170 3.764 3.960 -0.044 0.000 0.299 177 G HA3 -0.170 3.764 3.960 -0.044 0.000 0.299 177 G C 0.619 175.497 174.900 -0.038 0.000 0.990 177 G CA 0.837 45.873 45.100 -0.107 0.000 1.118 177 G HN 0.857 nan 8.290 nan 0.000 0.513 178 L N -0.655 120.569 121.223 0.001 0.000 2.728 178 L HA 0.403 4.717 4.340 -0.044 0.000 0.238 178 L C 2.012 178.912 176.870 0.050 0.000 1.143 178 L CA 0.345 55.200 54.840 0.024 0.000 0.937 178 L CB 0.122 42.198 42.059 0.028 0.000 1.225 178 L HN 0.872 nan 8.230 nan 0.000 0.507 179 G N -0.107 108.722 108.800 0.049 0.000 2.143 179 G HA2 -0.204 3.730 3.960 -0.044 0.000 0.249 179 G HA3 -0.204 3.730 3.960 -0.044 0.000 0.249 179 G C 0.126 175.068 174.900 0.071 0.000 0.981 179 G CA -0.266 44.871 45.100 0.062 0.000 0.665 179 G HN 0.309 nan 8.290 nan 0.000 0.528 180 E N 1.145 121.390 120.200 0.076 0.000 2.373 180 E HA 0.278 4.602 4.350 -0.044 0.000 0.263 180 E C 0.212 176.861 176.600 0.082 0.000 1.073 180 E CA -0.493 55.951 56.400 0.073 0.000 0.894 180 E CB 0.648 30.391 29.700 0.071 0.000 1.008 180 E HN 0.323 nan 8.360 nan 0.000 0.420 181 D N 0.916 121.354 120.400 0.063 0.000 2.378 181 D HA -0.056 4.558 4.640 -0.044 0.000 0.238 181 D C 1.458 177.793 176.300 0.059 0.000 1.180 181 D CA -0.064 53.970 54.000 0.056 0.000 0.895 181 D CB 0.910 41.731 40.800 0.036 0.000 1.192 181 D HN 0.058 nan 8.370 nan 0.000 0.438 182 V N 2.244 122.186 119.914 0.046 0.000 2.380 182 V HA -0.320 3.774 4.120 -0.044 0.000 0.251 182 V C 2.311 178.419 176.094 0.023 0.000 1.063 182 V CA 2.395 64.716 62.300 0.035 0.000 1.055 182 V CB -0.754 31.062 31.823 -0.011 0.000 0.657 182 V HN 0.677 nan 8.190 nan 0.000 0.455 183 K N 0.285 120.692 120.400 0.011 0.000 2.281 183 K HA -0.180 4.114 4.320 -0.044 0.000 0.203 183 K C 1.391 178.003 176.600 0.020 0.000 1.046 183 K CA 1.964 58.253 56.287 0.003 0.000 0.938 183 K CB -0.270 32.229 32.500 -0.002 0.000 0.737 183 K HN 0.419 nan 8.250 nan 0.000 0.458 184 N N 0.660 119.381 118.700 0.036 0.000 2.184 184 N HA 0.039 4.753 4.740 -0.044 0.000 0.206 184 N C -0.537 175.009 175.510 0.060 0.000 1.151 184 N CA 0.034 53.111 53.050 0.045 0.000 0.878 184 N CB 0.582 39.095 38.487 0.043 0.000 1.014 184 N HN 0.339 nan 8.380 nan 0.000 0.512 185 Q N 0.194 120.037 119.800 0.071 0.000 2.364 185 Q HA 0.275 4.589 4.340 -0.044 0.000 0.267 185 Q C 1.137 177.188 176.000 0.085 0.000 0.999 185 Q CA -0.151 55.708 55.803 0.093 0.000 0.886 185 Q CB 1.011 29.831 28.738 0.137 0.000 1.243 185 Q HN 0.139 nan 8.270 nan 0.000 0.415 186 A N 3.072 125.947 122.820 0.091 0.000 1.927 186 A HA -0.321 3.972 4.320 -0.044 0.000 0.220 186 A C 1.789 179.426 177.584 0.090 0.000 1.185 186 A CA 2.276 54.368 52.037 0.091 0.000 0.639 186 A CB -0.612 18.447 19.000 0.097 0.000 0.820 186 A HN 0.887 nan 8.150 nan 0.000 0.451 187 N N -0.730 118.035 118.700 0.109 0.000 2.192 187 N HA -0.121 4.593 4.740 -0.044 0.000 0.188 187 N C 1.619 177.159 175.510 0.050 0.000 1.013 187 N CA 2.230 55.348 53.050 0.113 0.000 0.863 187 N CB -0.356 38.241 38.487 0.183 0.000 0.990 187 N HN 0.489 nan 8.380 nan 0.000 0.430 188 T N -0.196 114.382 114.554 0.040 0.000 2.852 188 T HA 0.049 4.373 4.350 -0.044 0.000 0.256 188 T C 1.801 176.493 174.700 -0.012 0.000 1.038 188 T CA 0.632 62.728 62.100 -0.007 0.000 1.141 188 T CB -0.109 68.761 68.868 0.003 0.000 0.869 188 T HN 0.074 nan 8.240 nan 0.000 0.439 189 I N 1.282 121.866 120.570 0.024 0.000 2.286 189 I HA -0.123 4.021 4.170 -0.044 0.000 0.248 189 I C 2.748 178.852 176.117 -0.022 0.000 1.115 189 I CA 0.545 61.868 61.300 0.037 0.000 1.392 189 I CB -0.646 37.384 38.000 0.051 0.000 1.065 189 I HN 0.386 nan 8.210 nan 0.000 0.418 190 C N 0.508 119.798 119.300 -0.015 0.000 2.413 190 C HA -0.178 4.256 4.460 -0.044 0.000 0.276 190 C C 3.164 178.040 174.990 -0.189 0.000 1.236 190 C CA 1.120 60.123 59.018 -0.027 0.000 1.735 190 C CB -1.361 26.430 27.740 0.085 0.000 2.031 190 C HN 0.552 nan 8.230 nan 0.000 0.474 191 A N -0.961 121.680 122.820 -0.299 0.000 1.940 191 A HA -0.239 4.054 4.320 -0.044 0.000 0.219 191 A C 2.209 179.529 177.584 -0.440 0.000 1.176 191 A CA 2.019 53.608 52.037 -0.747 0.000 0.631 191 A CB -1.367 17.143 19.000 -0.817 0.000 0.814 191 A HN 0.919 nan 8.150 nan 0.000 0.446 192 H N -1.534 117.335 119.070 -0.335 0.000 2.326 192 H HA -0.048 4.493 4.556 -0.024 0.000 0.301 192 H C 2.150 177.320 175.328 -0.264 0.000 1.081 192 H CA 1.483 57.387 56.048 -0.241 0.000 1.334 192 H CB -0.119 29.548 29.762 -0.157 0.000 1.385 192 H HN 0.478 nan 8.280 nan 0.000 0.504 193 M N 0.434 119.783 119.600 -0.418 0.000 2.108 193 M HA -0.162 4.291 4.480 -0.044 0.000 0.261 193 M C 2.571 178.389 176.300 -0.803 0.000 1.066 193 M CA 1.682 56.617 55.300 -0.607 0.000 1.107 193 M CB -0.146 32.105 32.600 -0.583 0.000 1.356 193 M HN 0.410 nan 8.290 nan 0.000 0.406 194 A N 0.263 122.574 122.820 -0.849 0.000 1.883 194 A HA -0.234 4.060 4.320 -0.044 0.000 0.217 194 A C 1.768 179.257 177.584 -0.159 0.000 1.186 194 A CA 2.156 53.864 52.037 -0.548 0.000 0.624 194 A CB -0.891 18.090 19.000 -0.033 0.000 0.822 194 A HN 0.672 nan 8.150 nan 0.000 0.444 195 E N -0.212 119.912 120.200 -0.127 0.000 2.038 195 E HA -0.203 4.120 4.350 -0.044 0.000 0.195 195 E C 2.038 178.614 176.600 -0.040 0.000 1.000 195 E CA 1.429 57.815 56.400 -0.025 0.000 0.803 195 E CB -0.116 29.584 29.700 -0.001 0.000 0.750 195 E HN 0.349 nan 8.360 nan 0.000 0.448 196 K N 0.191 120.520 120.400 -0.118 0.000 2.147 196 K HA -0.049 4.245 4.320 -0.044 0.000 0.205 196 K C 1.887 178.457 176.600 -0.050 0.000 1.049 196 K CA 1.067 57.294 56.287 -0.101 0.000 0.936 196 K CB -0.142 32.238 32.500 -0.200 0.000 0.722 196 K HN 0.103 nan 8.250 nan 0.000 0.446 197 A N 0.671 123.456 122.820 -0.060 0.000 2.238 197 A HA 0.048 4.341 4.320 -0.044 0.000 0.208 197 A C 0.578 178.218 177.584 0.093 0.000 1.177 197 A CA 0.376 52.453 52.037 0.067 0.000 0.804 197 A CB -0.103 19.017 19.000 0.199 0.000 0.823 197 A HN 0.191 nan 8.150 nan 0.000 0.482 198 S N -1.206 114.530 115.700 0.060 0.000 3.614 198 S HA -0.132 4.312 4.470 -0.044 0.000 0.360 198 S C 0.769 175.431 174.600 0.104 0.000 1.023 198 S CA 0.493 58.736 58.200 0.071 0.000 1.114 198 S CB -1.665 61.569 63.200 0.056 0.000 0.907 198 S HN 1.326 nan 8.310 nan 0.000 0.470 199 G N 0.426 109.324 108.800 0.164 0.000 2.828 199 G HA2 0.802 4.736 3.960 -0.044 0.000 0.244 199 G HA3 0.802 4.736 3.960 -0.044 0.000 0.244 199 G C -0.114 174.919 174.900 0.221 0.000 1.365 199 G CA 0.107 45.343 45.100 0.227 0.000 1.041 199 G HN 0.733 nan 8.290 nan 0.000 0.560 200 T N -2.653 112.047 114.554 0.244 0.000 2.930 200 T HA 0.712 5.035 4.350 -0.044 0.000 0.290 200 T C -0.930 173.963 174.700 0.322 0.000 1.052 200 T CA -0.636 61.573 62.100 0.182 0.000 1.017 200 T CB 1.788 70.676 68.868 0.034 0.000 1.137 200 T HN 1.104 nan 8.240 nan 0.000 0.511 201 Y N -1.447 118.928 120.300 0.126 0.000 2.588 201 Y HA 0.827 5.354 4.550 -0.038 0.000 0.343 201 Y C -0.973 174.977 175.900 0.084 0.000 1.065 201 Y CA -1.556 56.625 58.100 0.135 0.000 1.038 201 Y CB 1.503 40.029 38.460 0.110 0.000 1.297 201 Y HN 0.591 nan 8.280 nan 0.000 0.467 202 R N 2.554 123.176 120.500 0.203 0.000 2.562 202 R HA 0.520 4.834 4.340 -0.044 0.000 0.298 202 R C -1.220 175.222 176.300 0.236 0.000 0.961 202 R CA -0.952 55.212 56.100 0.107 0.000 0.881 202 R CB 2.367 32.712 30.300 0.075 0.000 1.159 202 R HN 0.826 nan 8.270 nan 0.000 0.450 203 L N 3.132 124.472 121.223 0.196 0.000 2.371 203 L HA 0.360 4.674 4.340 -0.044 0.000 0.272 203 L C -0.277 176.684 176.870 0.152 0.000 1.124 203 L CA -0.607 54.362 54.840 0.214 0.000 0.816 203 L CB 0.608 42.781 42.059 0.189 0.000 1.129 203 L HN 0.284 nan 8.230 nan 0.000 0.448 204 L N 4.620 125.941 121.223 0.164 0.000 2.555 204 L HA 0.439 4.753 4.340 -0.044 0.000 0.264 204 L C -1.703 175.279 176.870 0.185 0.000 0.972 204 L CA -0.039 54.880 54.840 0.132 0.000 0.876 204 L CB 1.367 43.476 42.059 0.083 0.000 1.216 204 L HN 0.333 nan 8.230 nan 0.000 0.415 205 F N 6.070 126.043 119.950 0.038 0.000 2.434 205 F HA 0.769 5.283 4.527 -0.021 0.000 0.355 205 F C -1.274 174.544 175.800 0.031 0.000 1.115 205 F CA -0.555 57.467 58.000 0.037 0.000 1.010 205 F CB 1.488 40.510 39.000 0.037 0.000 1.234 205 F HN 0.149 nan 8.300 nan 0.000 0.439 206 V N 8.211 127.794 119.914 -0.551 0.000 2.462 206 V HA 0.384 4.477 4.120 -0.044 0.000 0.288 206 V C -2.169 173.611 176.094 -0.523 0.000 1.020 206 V CA -1.361 60.692 62.300 -0.412 0.000 0.857 206 V CB 1.438 33.153 31.823 -0.180 0.000 1.013 206 V HN 0.589 nan 8.190 nan 0.000 0.431 207 P HA 0.251 nan 4.420 nan 0.000 0.277 207 P C 1.037 178.265 177.300 -0.120 0.000 1.271 207 P CA -0.043 62.803 63.100 -0.424 0.000 0.795 207 P CB 1.277 32.849 31.700 -0.214 0.000 1.101 208 G N 0.130 108.892 108.800 -0.062 0.000 2.402 208 G HA2 -0.153 3.781 3.960 -0.044 0.000 0.216 208 G HA3 -0.153 3.781 3.960 -0.044 0.000 0.216 208 G C 0.898 175.805 174.900 0.012 0.000 1.162 208 G CA 0.504 45.594 45.100 -0.015 0.000 0.777 208 G HN 0.454 nan 8.290 nan 0.000 0.539 209 Q N 0.532 120.346 119.800 0.022 0.000 2.268 209 Q HA 0.362 4.676 4.340 -0.044 0.000 0.289 209 Q C 0.149 176.170 176.000 0.035 0.000 0.893 209 Q CA -0.202 55.614 55.803 0.021 0.000 1.057 209 Q CB 0.370 29.121 28.738 0.020 0.000 1.173 209 Q HN 0.408 nan 8.270 nan 0.000 0.449 210 L N 1.189 122.451 121.223 0.065 0.000 2.452 210 L HA 0.151 4.464 4.340 -0.044 0.000 0.267 210 L C 1.102 178.013 176.870 0.068 0.000 1.188 210 L CA -0.270 54.626 54.840 0.094 0.000 0.821 210 L CB 0.376 42.541 42.059 0.176 0.000 1.102 210 L HN 0.164 nan 8.230 nan 0.000 0.470 211 S N 0.959 116.697 115.700 0.063 0.000 2.576 211 S HA 0.008 4.452 4.470 -0.044 0.000 0.272 211 S C 0.756 175.397 174.600 0.069 0.000 1.352 211 S CA -0.410 57.815 58.200 0.042 0.000 1.021 211 S CB 0.917 64.139 63.200 0.038 0.000 0.887 211 S HN 0.698 nan 8.310 nan 0.000 0.542 212 Q N 1.689 121.506 119.800 0.029 0.000 2.096 212 Q HA -0.132 4.181 4.340 -0.044 0.000 0.208 212 Q C 2.375 178.436 176.000 0.102 0.000 0.993 212 Q CA 1.825 57.657 55.803 0.048 0.000 0.862 212 Q CB -1.028 27.712 28.738 0.003 0.000 0.915 212 Q HN 0.994 nan 8.270 nan 0.000 0.416 213 G N 0.386 109.226 108.800 0.067 0.000 2.446 213 G HA2 -0.244 3.689 3.960 -0.044 0.000 0.217 213 G HA3 -0.244 3.689 3.960 -0.044 0.000 0.217 213 G C 1.461 176.405 174.900 0.074 0.000 1.168 213 G CA 0.954 46.091 45.100 0.061 0.000 0.771 213 G HN 0.446 nan 8.290 nan 0.000 0.551 214 A N -0.404 122.468 122.820 0.087 0.000 1.929 214 A HA 0.054 4.347 4.320 -0.044 0.000 0.216 214 A C 2.206 179.851 177.584 0.103 0.000 1.176 214 A CA 1.571 53.657 52.037 0.081 0.000 0.628 214 A CB -0.589 18.459 19.000 0.080 0.000 0.816 214 A HN 0.437 nan 8.150 nan 0.000 0.444 215 Y N 0.533 120.850 120.300 0.028 0.000 2.163 215 Y HA -0.163 4.360 4.550 -0.045 0.000 0.288 215 Y C 2.971 178.893 175.900 0.036 0.000 1.136 215 Y CA 1.773 59.897 58.100 0.040 0.000 1.147 215 Y CB -0.451 38.063 38.460 0.089 0.000 0.987 215 Y HN 0.328 nan 8.280 nan 0.000 0.509 216 S N -0.904 114.894 115.700 0.163 0.000 2.374 216 S HA -0.228 4.216 4.470 -0.044 0.000 0.227 216 S C 2.187 176.775 174.600 -0.020 0.000 1.037 216 S CA 1.963 60.203 58.200 0.067 0.000 1.024 216 S CB -0.616 62.638 63.200 0.090 0.000 0.861 216 S HN 0.587 nan 8.310 nan 0.000 0.456 217 S N 0.952 116.646 115.700 -0.011 0.000 2.357 217 S HA 0.077 4.521 4.470 -0.044 0.000 0.221 217 S C 1.811 176.376 174.600 -0.059 0.000 1.031 217 S CA 1.132 59.318 58.200 -0.022 0.000 0.982 217 S CB -0.460 62.740 63.200 -0.001 0.000 0.853 217 S HN 0.608 nan 8.310 nan 0.000 0.458 218 I N 2.317 122.832 120.570 -0.093 0.000 2.394 218 I HA -0.118 4.026 4.170 -0.044 0.000 0.251 218 I C 1.948 177.969 176.117 -0.159 0.000 1.136 218 I CA 1.089 62.322 61.300 -0.112 0.000 1.425 218 I CB -0.073 37.861 38.000 -0.109 0.000 1.079 218 I HN 0.333 nan 8.210 nan 0.000 0.425 219 I N -2.177 118.246 120.570 -0.245 0.000 3.111 219 I HA -0.045 4.099 4.170 -0.044 0.000 0.272 219 I C 1.443 177.486 176.117 -0.123 0.000 1.268 219 I CA 0.826 61.984 61.300 -0.237 0.000 1.467 219 I CB -0.394 37.391 38.000 -0.358 0.000 1.087 219 I HN 0.079 nan 8.210 nan 0.000 0.467 220 E N 1.755 121.901 120.200 -0.090 0.000 2.474 220 E HA 0.139 4.463 4.350 -0.044 0.000 0.194 220 E C 0.118 176.694 176.600 -0.039 0.000 1.041 220 E CA 0.124 56.494 56.400 -0.051 0.000 0.874 220 E CB 0.058 29.737 29.700 -0.034 0.000 0.914 220 E HN 0.669 nan 8.360 nan 0.000 0.498 221 E N 1.650 121.823 120.200 -0.045 0.000 2.392 221 E HA 0.007 4.331 4.350 -0.044 0.000 0.264 221 E C -1.717 174.868 176.600 -0.024 0.000 1.024 221 E CA -1.546 54.837 56.400 -0.028 0.000 0.903 221 E CB 0.688 30.374 29.700 -0.024 0.000 0.963 221 E HN -0.124 nan 8.360 nan 0.000 0.432 222 P HA -0.249 nan 4.420 nan 0.000 0.216 222 P C 1.506 178.798 177.300 -0.012 0.000 1.153 222 P CA 1.627 64.719 63.100 -0.014 0.000 0.858 222 P CB 0.110 31.805 31.700 -0.010 0.000 0.789 223 S N -1.513 114.182 115.700 -0.008 0.000 2.399 223 S HA -0.110 4.333 4.470 -0.044 0.000 0.231 223 S C 1.943 176.541 174.600 -0.003 0.000 1.022 223 S CA 1.443 59.642 58.200 -0.002 0.000 0.983 223 S CB -1.616 61.589 63.200 0.008 0.000 0.803 223 S HN -0.029 nan 8.310 nan 0.000 0.480 224 V N 1.984 121.889 119.914 -0.015 0.000 2.302 224 V HA -0.027 4.067 4.120 -0.044 0.000 0.243 224 V C 2.726 178.802 176.094 -0.030 0.000 1.036 224 V CA 1.828 64.111 62.300 -0.028 0.000 1.020 224 V CB -0.771 31.015 31.823 -0.062 0.000 0.657 224 V HN 0.454 nan 8.190 nan 0.000 0.453 225 K N 0.090 120.469 120.400 -0.034 0.000 2.089 225 K HA -0.275 4.019 4.320 -0.044 0.000 0.210 225 K C 2.144 178.733 176.600 -0.018 0.000 1.048 225 K CA 2.211 58.481 56.287 -0.029 0.000 0.926 225 K CB -0.128 32.356 32.500 -0.026 0.000 0.714 225 K HN 0.567 nan 8.250 nan 0.000 0.448 226 E N -0.385 119.806 120.200 -0.014 0.000 2.072 226 E HA -0.158 4.166 4.350 -0.044 0.000 0.191 226 E C 1.948 178.544 176.600 -0.006 0.000 0.985 226 E CA 1.341 57.735 56.400 -0.010 0.000 0.801 226 E CB 0.115 29.809 29.700 -0.010 0.000 0.750 226 E HN 0.090 nan 8.360 nan 0.000 0.452 227 V N 1.465 121.378 119.914 -0.002 0.000 2.427 227 V HA -0.227 3.866 4.120 -0.044 0.000 0.248 227 V C 2.269 178.366 176.094 0.005 0.000 1.051 227 V CA 1.275 63.580 62.300 0.008 0.000 1.048 227 V CB -0.436 31.401 31.823 0.023 0.000 0.666 227 V HN 0.271 nan 8.190 nan 0.000 0.456 228 L N 0.296 121.516 121.223 -0.005 0.000 2.042 228 L HA -0.213 4.100 4.340 -0.044 0.000 0.210 228 L C 2.502 179.369 176.870 -0.005 0.000 1.076 228 L CA 1.609 56.445 54.840 -0.007 0.000 0.749 228 L CB -0.819 41.230 42.059 -0.017 0.000 0.893 228 L HN 0.394 nan 8.230 nan 0.000 0.432 229 N N -0.500 118.196 118.700 -0.007 0.000 2.120 229 N HA -0.137 4.577 4.740 -0.044 0.000 0.188 229 N C 1.855 177.360 175.510 -0.007 0.000 1.024 229 N CA 1.866 54.912 53.050 -0.007 0.000 0.852 229 N CB -0.613 37.869 38.487 -0.009 0.000 1.003 229 N HN 0.286 nan 8.380 nan 0.000 0.424 230 T N 1.965 116.515 114.554 -0.006 0.000 2.684 230 T HA -0.053 4.271 4.350 -0.044 0.000 0.267 230 T C 2.134 176.830 174.700 -0.006 0.000 1.036 230 T CA 0.887 62.982 62.100 -0.007 0.000 1.148 230 T CB -0.314 68.553 68.868 -0.003 0.000 0.863 230 T HN 0.177 nan 8.240 nan 0.000 0.436 231 I N 0.653 121.223 120.570 0.001 0.000 2.163 231 I HA -0.199 3.945 4.170 -0.044 0.000 0.243 231 I C 2.670 178.781 176.117 -0.010 0.000 1.085 231 I CA 1.144 62.444 61.300 -0.000 0.000 1.347 231 I CB -0.313 37.691 38.000 0.006 0.000 1.044 231 I HN 0.042 nan 8.210 nan 0.000 0.408 232 K N 0.741 121.136 120.400 -0.009 0.000 2.160 232 K HA -0.158 4.135 4.320 -0.044 0.000 0.206 232 K C 1.906 178.498 176.600 -0.013 0.000 1.047 232 K CA 1.875 58.156 56.287 -0.010 0.000 0.930 232 K CB -0.431 32.066 32.500 -0.006 0.000 0.720 232 K HN 0.478 nan 8.250 nan 0.000 0.450 233 S N -0.687 115.004 115.700 -0.014 0.000 2.582 233 S HA 0.345 4.788 4.470 -0.044 0.000 0.234 233 S C 0.475 175.062 174.600 -0.021 0.000 0.961 233 S CA -0.302 57.888 58.200 -0.017 0.000 0.953 233 S CB 0.151 63.341 63.200 -0.017 0.000 0.800 233 S HN 0.194 nan 8.310 nan 0.000 0.471 234 A N 2.079 124.886 122.820 -0.021 0.000 2.565 234 A HA 0.404 4.698 4.320 -0.044 0.000 0.237 234 A C 1.374 178.948 177.584 -0.018 0.000 1.053 234 A CA 0.256 52.279 52.037 -0.023 0.000 0.755 234 A CB 0.063 19.051 19.000 -0.020 0.000 0.980 234 A HN 0.777 nan 8.150 nan 0.000 0.506 235 S N 2.016 117.704 115.700 -0.019 0.000 2.503 235 S HA 0.295 4.739 4.470 -0.044 0.000 0.217 235 S C 0.488 175.101 174.600 0.022 0.000 0.999 235 S CA 0.585 58.784 58.200 -0.002 0.000 0.914 235 S CB -0.105 63.091 63.200 -0.007 0.000 0.782 235 S HN 0.806 nan 8.310 nan 0.000 0.520 236 M N 0.959 120.573 119.600 0.024 0.000 2.484 236 M HA 0.625 5.079 4.480 -0.044 0.000 0.289 236 M C -2.528 173.801 176.300 0.049 0.000 1.206 236 M CA -1.080 54.252 55.300 0.055 0.000 0.892 236 M CB 2.312 34.978 32.600 0.110 0.000 1.712 236 M HN 0.235 nan 8.290 nan 0.000 0.462 237 L N 4.730 125.991 121.223 0.064 0.000 2.381 237 L HA 0.761 5.075 4.340 -0.044 0.000 0.274 237 L C -1.906 175.037 176.870 0.122 0.000 0.988 237 L CA -0.429 54.457 54.840 0.078 0.000 0.824 237 L CB 2.131 44.214 42.059 0.039 0.000 1.263 237 L HN 0.495 nan 8.230 nan 0.000 0.410 238 V N 5.213 125.209 119.914 0.136 0.000 2.378 238 V HA 0.581 4.675 4.120 -0.044 0.000 0.288 238 V C -0.751 175.438 176.094 0.159 0.000 1.016 238 V CA -0.440 61.928 62.300 0.114 0.000 0.840 238 V CB 1.055 32.945 31.823 0.113 0.000 0.994 238 V HN 1.019 nan 8.190 nan 0.000 0.431 239 H N 2.037 121.158 119.070 0.084 0.000 2.928 239 H HA 0.889 5.418 4.556 -0.045 0.000 0.371 239 H C -0.024 175.340 175.328 0.059 0.000 1.186 239 H CA -0.350 55.758 56.048 0.100 0.000 1.134 239 H CB 1.875 31.750 29.762 0.188 0.000 1.824 239 H HN 0.682 nan 8.280 nan 0.000 0.554 240 G N 0.379 109.277 108.800 0.164 0.000 2.511 240 G HA2 0.570 4.504 3.960 -0.044 0.000 0.316 240 G HA3 0.570 4.504 3.960 -0.044 0.000 0.316 240 G C -0.888 174.054 174.900 0.070 0.000 1.210 240 G CA -1.037 44.096 45.100 0.055 0.000 0.969 240 G HN 0.671 nan 8.290 nan 0.000 0.492 241 I N -0.038 120.508 120.570 -0.040 0.000 2.569 241 I HA 0.516 4.660 4.170 -0.044 0.000 0.290 241 I C 0.330 176.404 176.117 -0.072 0.000 1.088 241 I CA -0.707 60.518 61.300 -0.125 0.000 1.047 241 I CB 2.466 40.351 38.000 -0.192 0.000 1.237 241 I HN 0.658 nan 8.210 nan 0.000 0.421 242 G N 3.684 112.436 108.800 -0.081 0.000 2.498 242 G HA2 0.520 4.454 3.960 -0.044 0.000 0.312 242 G HA3 0.520 4.454 3.960 -0.044 0.000 0.312 242 G C -0.923 173.973 174.900 -0.007 0.000 1.230 242 G CA -0.513 44.566 45.100 -0.035 0.000 0.968 242 G HN 0.577 nan 8.290 nan 0.000 0.481 243 E N 0.257 120.470 120.200 0.022 0.000 2.414 243 E HA 0.221 4.545 4.350 -0.044 0.000 0.263 243 E C 1.342 177.995 176.600 0.087 0.000 1.000 243 E CA 0.224 56.654 56.400 0.051 0.000 0.914 243 E CB 1.517 31.244 29.700 0.045 0.000 0.948 243 E HN 0.497 nan 8.360 nan 0.000 0.444 244 A N 5.216 128.118 122.820 0.136 0.000 1.883 244 A HA -0.285 4.009 4.320 -0.044 0.000 0.217 244 A C 1.968 179.683 177.584 0.218 0.000 1.186 244 A CA 2.127 54.320 52.037 0.261 0.000 0.624 244 A CB -0.438 18.734 19.000 0.288 0.000 0.822 244 A HN 0.753 nan 8.150 nan 0.000 0.444 245 K N -1.243 119.225 120.400 0.114 0.000 2.057 245 K HA -0.117 4.177 4.320 -0.044 0.000 0.207 245 K C 1.793 178.435 176.600 0.070 0.000 1.049 245 K CA 1.876 58.203 56.287 0.066 0.000 0.931 245 K CB -0.951 31.571 32.500 0.036 0.000 0.714 245 K HN 0.298 nan 8.250 nan 0.000 0.440 246 T N 1.533 116.129 114.554 0.071 0.000 2.708 246 T HA -0.067 4.257 4.350 -0.044 0.000 0.266 246 T C 1.956 176.699 174.700 0.073 0.000 1.037 246 T CA 1.508 63.642 62.100 0.056 0.000 1.146 246 T CB -0.080 68.813 68.868 0.042 0.000 0.865 246 T HN 0.149 nan 8.240 nan 0.000 0.435 247 M N 1.290 120.954 119.600 0.105 0.000 2.099 247 M HA 0.079 4.532 4.480 -0.044 0.000 0.262 247 M C 2.904 179.309 176.300 0.176 0.000 1.067 247 M CA 1.445 56.819 55.300 0.123 0.000 1.124 247 M CB -1.647 31.006 32.600 0.088 0.000 1.353 247 M HN 0.312 nan 8.290 nan 0.000 0.410 248 A N 0.017 122.975 122.820 0.230 0.000 1.917 248 A HA -0.236 4.058 4.320 -0.044 0.000 0.219 248 A C 2.145 179.761 177.584 0.053 0.000 1.182 248 A CA 1.853 53.961 52.037 0.119 0.000 0.633 248 A CB -0.794 18.191 19.000 -0.025 0.000 0.819 248 A HN 0.637 nan 8.150 nan 0.000 0.448 249 Q N -1.323 118.505 119.800 0.046 0.000 2.046 249 Q HA -0.163 4.151 4.340 -0.044 0.000 0.200 249 Q C 2.446 178.467 176.000 0.035 0.000 0.975 249 Q CA 1.590 57.410 55.803 0.028 0.000 0.836 249 Q CB -0.182 28.570 28.738 0.023 0.000 0.896 249 Q HN 0.697 nan 8.270 nan 0.000 0.428 250 R N 0.708 121.236 120.500 0.046 0.000 2.075 250 R HA -0.049 4.265 4.340 -0.044 0.000 0.232 250 R C 0.459 176.787 176.300 0.048 0.000 1.126 250 R CA 0.629 56.754 56.100 0.043 0.000 0.963 250 R CB 0.209 30.535 30.300 0.044 0.000 0.858 250 R HN 0.058 nan 8.270 nan 0.000 0.435 251 R N 0.784 121.322 120.500 0.063 0.000 2.707 251 R HA 0.078 4.392 4.340 -0.044 0.000 0.270 251 R C -0.339 175.992 176.300 0.052 0.000 1.083 251 R CA -0.499 55.641 56.100 0.067 0.000 1.182 251 R CB 0.239 30.596 30.300 0.096 0.000 1.084 251 R HN 0.074 nan 8.270 nan 0.000 0.528 252 N N 0.908 119.638 118.700 0.050 0.000 2.448 252 N HA 0.083 4.797 4.740 -0.044 0.000 0.250 252 N C -1.203 174.326 175.510 0.032 0.000 1.136 252 N CA 0.310 53.382 53.050 0.037 0.000 0.953 252 N CB 1.023 39.533 38.487 0.039 0.000 1.251 252 N HN 0.388 nan 8.380 nan 0.000 0.502 253 T N 3.204 117.767 114.554 0.016 0.000 2.772 253 T HA 0.372 4.696 4.350 -0.044 0.000 0.288 253 T C -2.200 172.482 174.700 -0.029 0.000 0.994 253 T CA -1.276 60.821 62.100 -0.005 0.000 0.951 253 T CB 1.406 70.254 68.868 -0.034 0.000 0.933 253 T HN 0.195 nan 8.240 nan 0.000 0.447 254 P HA 0.037 nan 4.420 nan 0.000 0.266 254 P C 0.982 178.241 177.300 -0.069 0.000 1.186 254 P CA -0.416 62.660 63.100 -0.040 0.000 0.767 254 P CB 0.529 32.208 31.700 -0.034 0.000 0.820 255 L N 3.012 124.199 121.223 -0.059 0.000 2.042 255 L HA -0.194 4.120 4.340 -0.044 0.000 0.210 255 L C 2.066 178.880 176.870 -0.092 0.000 1.076 255 L CA 1.916 56.715 54.840 -0.068 0.000 0.749 255 L CB -0.801 41.228 42.059 -0.050 0.000 0.893 255 L HN 0.481 nan 8.230 nan 0.000 0.432 256 E N -0.946 119.201 120.200 -0.088 0.000 2.153 256 E HA -0.231 4.093 4.350 -0.044 0.000 0.194 256 E C 1.498 178.001 176.600 -0.161 0.000 0.988 256 E CA 1.324 57.664 56.400 -0.100 0.000 0.811 256 E CB 0.036 29.691 29.700 -0.075 0.000 0.746 256 E HN 0.591 nan 8.360 nan 0.000 0.466 257 D N 0.333 120.612 120.400 -0.202 0.000 2.149 257 D HA -0.102 4.512 4.640 -0.044 0.000 0.201 257 D C 2.093 178.131 176.300 -0.437 0.000 0.972 257 D CA 0.464 54.225 54.000 -0.397 0.000 0.835 257 D CB -0.148 40.441 40.800 -0.352 0.000 0.966 257 D HN 0.245 nan 8.370 nan 0.000 0.476 258 L N 0.812 121.869 121.223 -0.277 0.000 2.012 258 L HA -0.220 4.094 4.340 -0.044 0.000 0.210 258 L C 2.522 179.266 176.870 -0.211 0.000 1.073 258 L CA 1.324 56.023 54.840 -0.234 0.000 0.748 258 L CB -0.383 41.590 42.059 -0.143 0.000 0.891 258 L HN 0.027 nan 8.230 nan 0.000 0.431 259 K N 0.658 120.956 120.400 -0.170 0.000 2.044 259 K HA -0.254 4.040 4.320 -0.044 0.000 0.210 259 K C 2.120 178.626 176.600 -0.156 0.000 1.049 259 K CA 1.812 58.018 56.287 -0.135 0.000 0.927 259 K CB 0.011 32.447 32.500 -0.106 0.000 0.713 259 K HN 0.180 nan 8.250 nan 0.000 0.443 260 K N 0.345 120.616 120.400 -0.214 0.000 2.026 260 K HA -0.095 4.198 4.320 -0.044 0.000 0.208 260 K C 2.143 178.610 176.600 -0.221 0.000 1.048 260 K CA 1.761 57.922 56.287 -0.211 0.000 0.929 260 K CB -0.175 32.169 32.500 -0.261 0.000 0.713 260 K HN 0.181 nan 8.250 nan 0.000 0.439 261 I N 1.203 121.567 120.570 -0.343 0.000 2.264 261 I HA -0.295 3.849 4.170 -0.044 0.000 0.248 261 I C 2.226 178.248 176.117 -0.158 0.000 1.111 261 I CA 1.174 62.290 61.300 -0.308 0.000 1.382 261 I CB -0.192 37.499 38.000 -0.515 0.000 1.060 261 I HN 0.218 nan 8.210 nan 0.000 0.418 262 D N 0.720 121.035 120.400 -0.143 0.000 2.120 262 D HA -0.153 4.461 4.640 -0.044 0.000 0.202 262 D C 1.687 177.952 176.300 -0.058 0.000 0.972 262 D CA 1.206 55.156 54.000 -0.083 0.000 0.837 262 D CB -0.074 40.679 40.800 -0.078 0.000 0.989 262 D HN 0.188 nan 8.370 nan 0.000 0.469 263 D N -0.003 120.357 120.400 -0.067 0.000 2.218 263 D HA -0.080 4.533 4.640 -0.044 0.000 0.204 263 D C 0.865 177.146 176.300 -0.031 0.000 0.976 263 D CA 0.703 54.676 54.000 -0.046 0.000 0.853 263 D CB -0.487 40.283 40.800 -0.050 0.000 0.939 263 D HN 0.353 nan 8.370 nan 0.000 0.481 264 N N 0.667 119.347 118.700 -0.034 0.000 2.268 264 N HA -0.003 4.711 4.740 -0.044 0.000 0.204 264 N C -0.732 174.784 175.510 0.011 0.000 1.124 264 N CA -0.112 52.933 53.050 -0.009 0.000 0.838 264 N CB 0.523 39.008 38.487 -0.004 0.000 0.994 264 N HN -0.117 nan 8.380 nan 0.000 0.489 265 D N 0.447 120.849 120.400 0.004 0.000 2.708 265 D HA -0.189 4.425 4.640 -0.044 0.000 0.236 265 D C -0.060 176.269 176.300 0.050 0.000 1.146 265 D CA 0.584 54.597 54.000 0.022 0.000 0.662 265 D CB -1.376 39.439 40.800 0.024 0.000 1.059 265 D HN 0.427 nan 8.370 nan 0.000 0.428 266 A N 0.196 123.049 122.820 0.054 0.000 2.540 266 A HA 0.345 4.638 4.320 -0.044 0.000 0.239 266 A C 1.573 179.229 177.584 0.119 0.000 1.061 266 A CA 0.467 52.573 52.037 0.115 0.000 0.758 266 A CB 0.646 19.729 19.000 0.137 0.000 0.991 266 A HN 0.679 nan 8.150 nan 0.000 0.502 267 V N -0.272 119.729 119.914 0.145 0.000 3.562 267 V HA 0.393 4.487 4.120 -0.044 0.000 0.270 267 V C 0.574 176.747 176.094 0.132 0.000 1.418 267 V CA 1.050 63.421 62.300 0.119 0.000 1.033 267 V CB -0.257 31.619 31.823 0.089 0.000 0.820 267 V HN 0.945 nan 8.190 nan 0.000 0.441 268 T N 0.423 115.086 114.554 0.181 0.000 2.883 268 T HA 0.573 4.897 4.350 -0.044 0.000 0.301 268 T C -1.947 172.861 174.700 0.180 0.000 1.158 268 T CA -0.252 61.940 62.100 0.152 0.000 1.007 268 T CB 2.270 71.214 68.868 0.127 0.000 1.186 268 T HN 0.508 nan 8.240 nan 0.000 0.499 269 E N 1.129 121.340 120.200 0.017 0.000 2.331 269 E HA 0.684 5.008 4.350 -0.044 0.000 0.275 269 E C -1.947 174.507 176.600 -0.243 0.000 0.895 269 E CA -0.739 55.548 56.400 -0.189 0.000 0.753 269 E CB 1.984 31.389 29.700 -0.493 0.000 1.216 269 E HN 0.914 nan 8.360 nan 0.000 0.434 270 A N 3.033 125.649 122.820 -0.341 0.000 2.488 270 A HA 0.526 4.820 4.320 -0.044 0.000 0.295 270 A C -0.623 176.421 177.584 -0.898 0.000 1.045 270 A CA -0.356 51.308 52.037 -0.620 0.000 0.703 270 A CB -0.071 18.311 19.000 -1.031 0.000 1.271 270 A HN 1.038 nan 8.150 nan 0.000 0.400 271 F N 0.377 120.304 119.950 -0.037 0.000 3.019 271 F HA -0.121 4.379 4.527 -0.046 0.000 0.259 271 F C 1.196 177.039 175.800 0.072 0.000 0.976 271 F CA 0.724 58.737 58.000 0.022 0.000 0.876 271 F CB -1.695 37.312 39.000 0.011 0.000 0.784 271 F HN 2.363 nan 8.300 nan 0.000 0.786 272 G N -1.471 107.278 108.800 -0.086 0.000 2.136 272 G HA2 -0.312 3.622 3.960 -0.044 0.000 0.242 272 G HA3 -0.312 3.622 3.960 -0.044 0.000 0.242 272 G C -0.298 174.368 174.900 -0.391 0.000 0.989 272 G CA 0.049 45.038 45.100 -0.186 0.000 0.682 272 G HN 0.912 nan 8.290 nan 0.000 0.522 273 Y N -0.600 119.420 120.300 -0.467 0.000 2.341 273 Y HA 0.633 5.157 4.550 -0.044 0.000 0.338 273 Y C 0.133 175.542 175.900 -0.818 0.000 0.965 273 Y CA -1.199 56.525 58.100 -0.627 0.000 1.108 273 Y CB 1.329 39.306 38.460 -0.806 0.000 1.180 273 Y HN 0.150 nan 8.280 nan 0.000 0.458 274 Y N 3.475 123.531 120.300 -0.406 0.000 2.328 274 Y HA 0.483 5.006 4.550 -0.045 0.000 0.337 274 Y C -0.779 174.914 175.900 -0.345 0.000 1.008 274 Y CA -0.813 57.154 58.100 -0.223 0.000 1.129 274 Y CB 0.729 39.168 38.460 -0.035 0.000 1.185 274 Y HN 0.413 nan 8.280 nan 0.000 0.476 275 F N 2.100 122.144 119.950 0.157 0.000 2.538 275 F HA 0.412 4.912 4.527 -0.045 0.000 0.325 275 F C 0.183 176.037 175.800 0.091 0.000 1.066 275 F CA -1.301 56.761 58.000 0.104 0.000 0.946 275 F CB 1.181 40.214 39.000 0.055 0.000 1.199 275 F HN 0.513 nan 8.300 nan 0.000 0.473 276 N N 0.950 119.800 118.700 0.251 0.000 2.431 276 N HA 0.355 5.068 4.740 -0.044 0.000 0.289 276 N C 0.691 176.280 175.510 0.131 0.000 1.277 276 N CA -0.142 53.001 53.050 0.155 0.000 0.972 276 N CB -0.047 38.503 38.487 0.106 0.000 1.143 276 N HN 0.643 nan 8.380 nan 0.000 0.578 277 A N -1.310 121.562 122.820 0.087 0.000 2.125 277 A HA -0.097 4.197 4.320 -0.044 0.000 0.219 277 A C 0.812 178.424 177.584 0.047 0.000 1.156 277 A CA 1.246 53.321 52.037 0.063 0.000 0.671 277 A CB -0.558 18.472 19.000 0.049 0.000 0.794 277 A HN 0.667 nan 8.150 nan 0.000 0.459 278 D N -1.264 119.166 120.400 0.050 0.000 2.340 278 D HA 0.275 4.889 4.640 -0.044 0.000 0.217 278 D C 1.300 177.608 176.300 0.014 0.000 1.081 278 D CA 0.936 54.954 54.000 0.030 0.000 0.842 278 D CB 0.160 40.980 40.800 0.033 0.000 0.934 278 D HN 0.530 nan 8.370 nan 0.000 0.511 279 G N 1.474 110.286 108.800 0.021 0.000 2.143 279 G HA2 -0.288 3.646 3.960 -0.044 0.000 0.249 279 G HA3 -0.288 3.646 3.960 -0.044 0.000 0.249 279 G C 0.027 174.994 174.900 0.111 0.000 0.981 279 G CA -0.139 44.928 45.100 -0.056 0.000 0.665 279 G HN 0.369 nan 8.290 nan 0.000 0.528 280 E N -0.057 120.256 120.200 0.187 0.000 2.249 280 E HA 0.471 4.795 4.350 -0.044 0.000 0.280 280 E C 0.511 177.277 176.600 0.276 0.000 1.016 280 E CA -0.848 55.677 56.400 0.208 0.000 0.830 280 E CB 2.080 31.849 29.700 0.114 0.000 1.081 280 E HN 0.099 nan 8.360 nan 0.000 0.395 281 V N 3.641 123.679 119.914 0.207 0.000 2.529 281 V HA -0.054 4.040 4.120 -0.044 0.000 0.292 281 V C 1.091 177.203 176.094 0.030 0.000 1.028 281 V CA 0.354 62.651 62.300 -0.006 0.000 1.074 281 V CB 0.687 32.516 31.823 0.010 0.000 0.958 281 V HN 0.701 nan 8.190 nan 0.000 0.481 282 V N 1.297 121.221 119.914 0.018 0.000 3.548 282 V HA 0.442 4.536 4.120 -0.044 0.000 0.279 282 V C 0.212 176.363 176.094 0.095 0.000 1.446 282 V CA 0.331 62.665 62.300 0.055 0.000 1.023 282 V CB -0.219 31.642 31.823 0.063 0.000 0.820 282 V HN 0.917 nan 8.190 nan 0.000 0.438 283 H N 0.934 119.978 119.070 -0.043 0.000 3.128 283 H HA 0.558 5.087 4.556 -0.045 0.000 0.336 283 H C -1.076 174.219 175.328 -0.055 0.000 1.026 283 H CA -0.557 55.458 56.048 -0.055 0.000 1.376 283 H CB 1.715 31.405 29.762 -0.120 0.000 1.882 283 H HN 0.322 nan 8.280 nan 0.000 0.479 284 K N 5.084 125.102 120.400 -0.637 0.000 2.235 284 K HA 0.508 4.802 4.320 -0.044 0.000 0.266 284 K C -1.027 175.108 176.600 -0.776 0.000 0.980 284 K CA -0.834 55.031 56.287 -0.702 0.000 0.849 284 K CB 1.187 33.363 32.500 -0.541 0.000 1.098 284 K HN 0.361 nan 8.250 nan 0.000 0.445 285 V N 4.421 124.008 119.914 -0.545 0.000 2.508 285 V HA -0.006 4.088 4.120 -0.044 0.000 0.281 285 V C 0.131 176.079 176.094 -0.244 0.000 1.041 285 V CA -0.376 61.754 62.300 -0.284 0.000 1.016 285 V CB 0.278 32.044 31.823 -0.097 0.000 0.984 285 V HN 0.774 nan 8.190 nan 0.000 0.478 286 H N 4.590 123.514 119.070 -0.243 0.000 3.017 286 H HA 0.460 4.990 4.556 -0.043 0.000 0.276 286 H C 0.200 175.418 175.328 -0.184 0.000 1.062 286 H CA 0.624 56.537 56.048 -0.227 0.000 1.486 286 H CB 0.194 29.802 29.762 -0.257 0.000 1.507 286 H HN 0.846 nan 8.280 nan 0.000 0.508 287 S N 3.528 118.927 115.700 -0.502 0.000 2.565 287 S HA 0.333 4.777 4.470 -0.044 0.000 0.269 287 S C -1.065 173.435 174.600 -0.167 0.000 1.153 287 S CA -0.985 57.024 58.200 -0.318 0.000 0.835 287 S CB 0.944 64.059 63.200 -0.142 0.000 1.122 287 S HN 0.515 nan 8.310 nan 0.000 0.462 288 V N 1.663 121.565 119.914 -0.020 0.000 3.133 288 V HA 0.757 4.851 4.120 -0.044 0.000 0.305 288 V C 1.214 177.306 176.094 -0.004 0.000 1.084 288 V CA 1.759 64.063 62.300 0.007 0.000 1.089 288 V CB 0.855 32.663 31.823 -0.025 0.000 1.073 288 V HN 2.275 nan 8.190 nan 0.000 0.477 289 G N 3.840 112.643 108.800 0.005 0.000 2.451 289 G HA2 -0.194 3.740 3.960 -0.044 0.000 0.208 289 G HA3 -0.194 3.740 3.960 -0.044 0.000 0.208 289 G C -0.160 174.758 174.900 0.030 0.000 1.248 289 G CA -0.005 45.103 45.100 0.014 0.000 0.989 289 G HN 1.048 nan 8.290 nan 0.000 0.559 290 M N 1.159 120.775 119.600 0.026 0.000 2.251 290 M HA 0.270 4.724 4.480 -0.044 0.000 0.343 290 M C 0.163 176.518 176.300 0.092 0.000 1.245 290 M CA 0.313 55.618 55.300 0.009 0.000 1.061 290 M CB 0.292 32.846 32.600 -0.076 0.000 1.723 290 M HN 0.572 nan 8.290 nan 0.000 0.449 291 Q N 3.206 123.060 119.800 0.090 0.000 2.248 291 Q HA 0.211 4.525 4.340 -0.044 0.000 0.263 291 Q C 0.387 176.437 176.000 0.084 0.000 1.007 291 Q CA -0.584 55.343 55.803 0.206 0.000 0.877 291 Q CB 1.363 30.200 28.738 0.164 0.000 1.315 291 Q HN 0.848 nan 8.270 nan 0.000 0.454 292 L N 1.423 122.656 121.223 0.017 0.000 2.042 292 L HA -0.214 4.100 4.340 -0.044 0.000 0.210 292 L C 1.500 178.332 176.870 -0.064 0.000 1.076 292 L CA 2.361 57.088 54.840 -0.187 0.000 0.749 292 L CB -0.512 41.225 42.059 -0.537 0.000 0.893 292 L HN 0.786 nan 8.230 nan 0.000 0.432 293 D N -0.901 119.493 120.400 -0.011 0.000 2.221 293 D HA -0.205 4.409 4.640 -0.044 0.000 0.204 293 D C 1.605 177.898 176.300 -0.012 0.000 0.982 293 D CA 1.142 55.142 54.000 0.000 0.000 0.857 293 D CB -0.050 40.764 40.800 0.024 0.000 0.934 293 D HN 0.442 nan 8.370 nan 0.000 0.475 294 D N -0.162 120.226 120.400 -0.021 0.000 2.219 294 D HA -0.103 4.511 4.640 -0.044 0.000 0.205 294 D C 2.206 178.471 176.300 -0.058 0.000 0.970 294 D CA 0.586 54.566 54.000 -0.034 0.000 0.851 294 D CB -0.338 40.441 40.800 -0.035 0.000 0.943 294 D HN 0.583 nan 8.370 nan 0.000 0.488 295 I N -0.958 119.558 120.570 -0.090 0.000 2.493 295 I HA -0.166 3.978 4.170 -0.044 0.000 0.254 295 I C 1.078 177.173 176.117 -0.037 0.000 1.160 295 I CA 1.261 62.502 61.300 -0.098 0.000 1.445 295 I CB -0.168 37.740 38.000 -0.153 0.000 1.086 295 I HN -0.311 nan 8.210 nan 0.000 0.433 296 D N 2.261 122.648 120.400 -0.022 0.000 2.263 296 D HA -0.080 4.534 4.640 -0.044 0.000 0.208 296 D C 2.105 178.402 176.300 -0.005 0.000 0.971 296 D CA 1.512 55.508 54.000 -0.007 0.000 0.867 296 D CB 0.069 40.866 40.800 -0.005 0.000 0.929 296 D HN 0.613 nan 8.370 nan 0.000 0.492 297 A N -0.003 122.810 122.820 -0.012 0.000 2.275 297 A HA 0.179 4.472 4.320 -0.044 0.000 0.212 297 A C 0.925 178.504 177.584 -0.009 0.000 1.201 297 A CA -0.204 51.827 52.037 -0.009 0.000 0.843 297 A CB -0.043 18.951 19.000 -0.010 0.000 0.873 297 A HN 0.103 nan 8.150 nan 0.000 0.492 298 I N 0.685 121.249 120.570 -0.010 0.000 2.307 298 I HA 0.219 4.363 4.170 -0.044 0.000 0.289 298 I C -1.718 174.405 176.117 0.010 0.000 1.021 298 I CA -1.951 59.347 61.300 -0.004 0.000 1.224 298 I CB 1.826 39.818 38.000 -0.013 0.000 1.376 298 I HN 0.012 nan 8.210 nan 0.000 0.470 299 P HA -0.069 nan 4.420 nan 0.000 0.217 299 P C -0.278 177.036 177.300 0.024 0.000 1.150 299 P CA 1.299 64.409 63.100 0.016 0.000 0.832 299 P CB 0.232 31.940 31.700 0.014 0.000 0.787 300 D N 0.140 120.558 120.400 0.030 0.000 2.440 300 D HA 0.344 4.958 4.640 -0.044 0.000 0.239 300 D C -0.128 176.202 176.300 0.049 0.000 1.084 300 D CA -0.188 53.832 54.000 0.034 0.000 0.843 300 D CB 1.485 42.303 40.800 0.030 0.000 1.097 300 D HN 0.079 nan 8.370 nan 0.000 0.531 301 I N 2.680 123.289 120.570 0.065 0.000 2.406 301 I HA 0.414 4.558 4.170 -0.044 0.000 0.290 301 I C -0.117 176.056 176.117 0.093 0.000 0.999 301 I CA -0.717 60.647 61.300 0.106 0.000 1.124 301 I CB 1.935 40.032 38.000 0.161 0.000 1.289 301 I HN 0.102 nan 8.210 nan 0.000 0.441 302 I N 5.657 126.266 120.570 0.065 0.000 2.410 302 I HA 0.532 4.676 4.170 -0.044 0.000 0.286 302 I C 0.076 176.126 176.117 -0.112 0.000 1.009 302 I CA -0.466 60.835 61.300 0.002 0.000 1.111 302 I CB 1.789 39.782 38.000 -0.011 0.000 1.262 302 I HN 0.602 nan 8.210 nan 0.000 0.443 303 A N 6.433 129.165 122.820 -0.148 0.000 2.306 303 A HA 0.814 5.108 4.320 -0.044 0.000 0.314 303 A C -0.506 176.989 177.584 -0.149 0.000 1.164 303 A CA -0.422 51.388 52.037 -0.377 0.000 0.822 303 A CB 1.027 19.917 19.000 -0.184 0.000 1.130 303 A HN 0.468 nan 8.150 nan 0.000 0.496 304 V N 1.212 121.033 119.914 -0.154 0.000 2.419 304 V HA 0.732 4.826 4.120 -0.044 0.000 0.287 304 V C -0.011 176.058 176.094 -0.041 0.000 1.017 304 V CA 0.183 62.446 62.300 -0.062 0.000 0.844 304 V CB 0.672 32.470 31.823 -0.043 0.000 1.011 304 V HN 1.527 nan 8.190 nan 0.000 0.429 305 A N 3.327 126.138 122.820 -0.013 0.000 2.555 305 A HA 0.979 5.273 4.320 -0.044 0.000 0.297 305 A C -0.304 177.284 177.584 0.006 0.000 1.060 305 A CA 0.143 52.178 52.037 -0.003 0.000 0.710 305 A CB 1.819 20.819 19.000 0.001 0.000 1.282 305 A HN 1.400 nan 8.150 nan 0.000 0.399 306 G N -0.508 108.289 108.800 -0.005 0.000 2.682 306 G HA2 0.957 4.891 3.960 -0.044 0.000 0.303 306 G HA3 0.957 4.891 3.960 -0.044 0.000 0.303 306 G C 0.144 175.032 174.900 -0.021 0.000 1.341 306 G CA 0.028 45.121 45.100 -0.012 0.000 0.784 306 G HN 2.669 nan 8.290 nan 0.000 0.497 307 G N -1.432 107.348 108.800 -0.032 0.000 2.907 307 G HA2 0.266 4.200 3.960 -0.044 0.000 0.686 307 G HA3 0.266 4.200 3.960 -0.044 0.000 0.686 307 G C 0.880 175.767 174.900 -0.022 0.000 1.115 307 G CA 0.593 45.670 45.100 -0.038 0.000 0.760 307 G HN 1.906 nan 8.290 nan 0.000 0.620 308 S N 0.597 116.282 115.700 -0.026 0.000 2.387 308 S HA -0.214 4.229 4.470 -0.044 0.000 0.230 308 S C 2.824 177.422 174.600 -0.003 0.000 1.035 308 S CA 2.861 61.053 58.200 -0.014 0.000 1.014 308 S CB -0.338 62.852 63.200 -0.017 0.000 0.836 308 S HN 2.283 nan 8.310 nan 0.000 0.466 309 S N -0.004 115.693 115.700 -0.006 0.000 2.474 309 S HA 0.074 4.518 4.470 -0.044 0.000 0.235 309 S C 1.506 176.112 174.600 0.011 0.000 0.997 309 S CA 0.621 58.823 58.200 0.003 0.000 0.949 309 S CB -0.343 62.857 63.200 -0.000 0.000 0.766 309 S HN 0.586 nan 8.310 nan 0.000 0.517 310 K N 0.593 120.999 120.400 0.011 0.000 2.374 310 K HA 0.402 4.696 4.320 -0.044 0.000 0.196 310 K C 2.111 178.731 176.600 0.034 0.000 1.023 310 K CA 0.394 56.694 56.287 0.021 0.000 1.103 310 K CB -0.055 32.455 32.500 0.016 0.000 0.848 310 K HN 0.435 nan 8.250 nan 0.000 0.528 311 A N 2.159 124.997 122.820 0.029 0.000 1.884 311 A HA -0.265 4.029 4.320 -0.044 0.000 0.219 311 A C 1.903 179.518 177.584 0.051 0.000 1.197 311 A CA 1.699 53.759 52.037 0.038 0.000 0.637 311 A CB -0.347 18.668 19.000 0.025 0.000 0.827 311 A HN 0.328 nan 8.150 nan 0.000 0.450 312 E N -0.652 119.574 120.200 0.044 0.000 2.077 312 E HA -0.086 4.238 4.350 -0.044 0.000 0.193 312 E C 2.353 178.990 176.600 0.061 0.000 0.989 312 E CA 0.867 57.296 56.400 0.049 0.000 0.800 312 E CB -0.283 29.442 29.700 0.042 0.000 0.746 312 E HN 0.637 nan 8.360 nan 0.000 0.452 313 A N 1.208 124.062 122.820 0.058 0.000 1.902 313 A HA -0.166 4.128 4.320 -0.044 0.000 0.217 313 A C 2.163 179.789 177.584 0.070 0.000 1.181 313 A CA 1.037 53.110 52.037 0.059 0.000 0.623 313 A CB -0.542 18.483 19.000 0.041 0.000 0.818 313 A HN 0.125 nan 8.150 nan 0.000 0.443 314 I N -0.726 119.900 120.570 0.094 0.000 2.179 314 I HA -0.262 3.882 4.170 -0.044 0.000 0.242 314 I C 2.580 178.849 176.117 0.253 0.000 1.088 314 I CA 1.815 63.224 61.300 0.182 0.000 1.357 314 I CB -0.348 37.769 38.000 0.195 0.000 1.051 314 I HN 0.532 nan 8.210 nan 0.000 0.409 315 E N 1.201 121.502 120.200 0.169 0.000 2.058 315 E HA -0.275 4.049 4.350 -0.044 0.000 0.194 315 E C 2.242 178.907 176.600 0.109 0.000 0.997 315 E CA 1.539 58.028 56.400 0.148 0.000 0.801 315 E CB -0.051 29.701 29.700 0.087 0.000 0.746 315 E HN 0.493 nan 8.360 nan 0.000 0.450 316 A N 0.101 122.962 122.820 0.069 0.000 1.898 316 A HA -0.195 4.099 4.320 -0.044 0.000 0.216 316 A C 2.048 179.585 177.584 -0.078 0.000 1.181 316 A CA 1.445 53.496 52.037 0.023 0.000 0.620 316 A CB -0.900 18.132 19.000 0.054 0.000 0.819 316 A HN 0.584 nan 8.150 nan 0.000 0.442 317 Y N -0.504 119.641 120.300 -0.257 0.000 2.181 317 Y HA -0.151 4.374 4.550 -0.042 0.000 0.288 317 Y C 1.253 176.807 175.900 -0.577 0.000 1.146 317 Y CA 1.503 59.249 58.100 -0.591 0.000 1.164 317 Y CB -0.349 37.670 38.460 -0.736 0.000 0.982 317 Y HN 0.256 nan 8.280 nan 0.000 0.515 318 F N 0.413 120.250 119.950 -0.188 0.000 2.693 318 F HA 0.138 4.639 4.527 -0.044 0.000 0.303 318 F C 1.730 177.422 175.800 -0.179 0.000 1.143 318 F CA -0.021 57.849 58.000 -0.216 0.000 1.389 318 F CB -0.209 38.762 39.000 -0.049 0.000 1.060 318 F HN -0.109 nan 8.300 nan 0.000 0.535 319 K N 0.347 120.701 120.400 -0.077 0.000 2.283 319 K HA -0.039 4.255 4.320 -0.044 0.000 0.202 319 K C 0.750 177.305 176.600 -0.075 0.000 1.048 319 K CA 0.811 57.068 56.287 -0.051 0.000 0.948 319 K CB 0.073 32.545 32.500 -0.047 0.000 0.742 319 K HN 0.159 nan 8.250 nan 0.000 0.458 320 K N 0.807 121.113 120.400 -0.156 0.000 2.221 320 K HA 0.323 4.617 4.320 -0.044 0.000 0.243 320 K C -2.567 173.970 176.600 -0.105 0.000 0.968 320 K CA -2.320 53.888 56.287 -0.130 0.000 0.846 320 K CB 1.117 33.513 32.500 -0.173 0.000 1.141 320 K HN -0.146 nan 8.250 nan 0.000 0.434 321 P HA 0.149 nan 4.420 nan 0.000 0.267 321 P C -0.049 177.235 177.300 -0.027 0.000 1.209 321 P CA -0.025 63.064 63.100 -0.019 0.000 0.763 321 P CB 0.652 32.344 31.700 -0.013 0.000 0.816 322 R N 1.928 122.454 120.500 0.043 0.000 2.487 322 R HA 0.122 4.436 4.340 -0.044 0.000 0.272 322 R C 0.212 176.589 176.300 0.129 0.000 0.928 322 R CA -0.288 55.860 56.100 0.080 0.000 1.077 322 R CB -0.410 29.983 30.300 0.155 0.000 1.265 322 R HN 0.483 nan 8.270 nan 0.000 0.537 323 N N 1.645 120.402 118.700 0.094 0.000 2.725 323 N HA -0.135 4.579 4.740 -0.044 0.000 0.251 323 N C -0.889 174.679 175.510 0.096 0.000 1.031 323 N CA 1.291 54.383 53.050 0.068 0.000 0.720 323 N CB -1.048 37.468 38.487 0.048 0.000 0.930 323 N HN 0.132 nan 8.380 nan 0.000 0.543 324 T N -0.063 114.569 114.554 0.131 0.000 2.876 324 T HA 0.449 4.772 4.350 -0.044 0.000 0.289 324 T C 0.240 174.979 174.700 0.064 0.000 1.014 324 T CA -0.461 61.744 62.100 0.176 0.000 0.986 324 T CB 2.822 71.947 68.868 0.427 0.000 1.021 324 T HN -0.085 nan 8.240 nan 0.000 0.458 325 V N 3.854 123.793 119.914 0.043 0.000 2.406 325 V HA 0.387 4.481 4.120 -0.044 0.000 0.272 325 V C -0.200 175.883 176.094 -0.019 0.000 1.043 325 V CA -0.634 61.654 62.300 -0.020 0.000 0.915 325 V CB 1.030 32.839 31.823 -0.022 0.000 0.988 325 V HN 0.635 nan 8.190 nan 0.000 0.466 326 L N 7.270 128.440 121.223 -0.089 0.000 2.282 326 L HA 0.569 4.883 4.340 -0.044 0.000 0.288 326 L C -0.287 176.550 176.870 -0.056 0.000 1.033 326 L CA 0.235 55.036 54.840 -0.066 0.000 0.807 326 L CB 1.584 43.532 42.059 -0.184 0.000 1.209 326 L HN 0.416 nan 8.230 nan 0.000 0.423 327 V N 5.439 125.333 119.914 -0.032 0.000 2.383 327 V HA 0.612 4.706 4.120 -0.044 0.000 0.275 327 V C 0.349 176.431 176.094 -0.019 0.000 1.036 327 V CA -0.087 62.194 62.300 -0.030 0.000 0.889 327 V CB 0.930 32.736 31.823 -0.029 0.000 0.985 327 V HN 0.965 nan 8.190 nan 0.000 0.459 328 T N 2.943 117.484 114.554 -0.021 0.000 2.654 328 T HA 0.562 4.886 4.350 -0.044 0.000 0.289 328 T C -1.701 172.987 174.700 -0.021 0.000 1.062 328 T CA -0.494 61.597 62.100 -0.014 0.000 1.041 328 T CB 1.925 70.790 68.868 -0.004 0.000 1.417 328 T HN 0.819 nan 8.240 nan 0.000 0.510 329 D N -0.450 119.935 120.400 -0.024 0.000 2.553 329 D HA 0.428 5.042 4.640 -0.044 0.000 0.249 329 D C 0.767 177.050 176.300 -0.027 0.000 1.062 329 D CA -0.630 53.351 54.000 -0.031 0.000 1.085 329 D CB 0.460 41.230 40.800 -0.050 0.000 1.350 329 D HN 0.607 nan 8.370 nan 0.000 0.575 330 E N -0.265 119.918 120.200 -0.029 0.000 2.110 330 E HA -0.071 4.252 4.350 -0.044 0.000 0.193 330 E C 2.021 178.606 176.600 -0.025 0.000 0.988 330 E CA 1.333 57.719 56.400 -0.023 0.000 0.804 330 E CB -0.389 29.300 29.700 -0.019 0.000 0.745 330 E HN 0.648 nan 8.360 nan 0.000 0.458 331 G N 1.178 109.957 108.800 -0.036 0.000 2.513 331 G HA2 -0.349 3.585 3.960 -0.044 0.000 0.219 331 G HA3 -0.349 3.585 3.960 -0.044 0.000 0.219 331 G C 1.635 176.522 174.900 -0.021 0.000 1.160 331 G CA 1.182 46.261 45.100 -0.035 0.000 0.767 331 G HN 0.387 nan 8.290 nan 0.000 0.571 332 A N 0.849 123.659 122.820 -0.017 0.000 1.874 332 A HA 0.433 4.727 4.320 -0.044 0.000 0.214 332 A C 2.836 180.421 177.584 0.002 0.000 1.189 332 A CA 2.083 54.119 52.037 -0.002 0.000 0.615 332 A CB -0.821 18.183 19.000 0.007 0.000 0.830 332 A HN 0.828 nan 8.150 nan 0.000 0.443 333 A N -0.028 122.789 122.820 -0.005 0.000 1.877 333 A HA -0.164 4.130 4.320 -0.044 0.000 0.216 333 A C 2.120 179.701 177.584 -0.006 0.000 1.186 333 A CA 1.901 53.934 52.037 -0.008 0.000 0.620 333 A CB -0.450 18.540 19.000 -0.017 0.000 0.822 333 A HN 0.516 nan 8.150 nan 0.000 0.443 334 K N -0.543 119.853 120.400 -0.008 0.000 2.097 334 K HA -0.133 4.161 4.320 -0.044 0.000 0.205 334 K C 2.194 178.792 176.600 -0.003 0.000 1.050 334 K CA 1.612 57.895 56.287 -0.006 0.000 0.938 334 K CB -0.095 32.401 32.500 -0.008 0.000 0.718 334 K HN 0.522 nan 8.250 nan 0.000 0.442 335 K N 1.393 121.793 120.400 -0.001 0.000 2.062 335 K HA -0.072 4.222 4.320 -0.044 0.000 0.205 335 K C 2.060 178.665 176.600 0.008 0.000 1.051 335 K CA 0.685 56.974 56.287 0.003 0.000 0.941 335 K CB -0.091 32.410 32.500 0.002 0.000 0.719 335 K HN 0.030 nan 8.250 nan 0.000 0.440 336 L N 0.958 122.188 121.223 0.012 0.000 2.013 336 L HA -0.168 4.146 4.340 -0.044 0.000 0.212 336 L C 1.837 178.714 176.870 0.012 0.000 1.073 336 L CA 1.461 56.312 54.840 0.018 0.000 0.753 336 L CB -0.108 41.966 42.059 0.025 0.000 0.890 336 L HN 0.267 nan 8.230 nan 0.000 0.432 337 L N -0.842 120.384 121.223 0.005 0.000 2.599 337 L HA 0.009 4.322 4.340 -0.044 0.000 0.230 337 L C 1.535 178.406 176.870 0.002 0.000 1.141 337 L CA -0.187 54.653 54.840 0.001 0.000 0.877 337 L CB -0.420 41.636 42.059 -0.004 0.000 1.009 337 L HN 0.204 nan 8.230 nan 0.000 0.447 338 R N 0.000 120.502 120.500 0.003 0.000 2.786 338 R HA 0.000 4.314 4.340 -0.044 0.000 0.208 338 R CA 0.000 56.102 56.100 0.003 0.000 0.921 338 R CB 0.000 30.302 30.300 0.003 0.000 0.687 338 R HN 0.000 nan 8.270 nan 0.000 0.535