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 1g9n_1_G DATA FIRST_RESID 86 DATA SEQUENCE LENVTENFNM WKNNMVEQMH EDIISLWDQS LKPcVKLTPL cVGAXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXGS cNTSVITQAc PKVSFEPIPI HYcAPAGFAI LKcNDKKFNG DATA SEQUENCE TGPcTNVSTV QcTHGIRPVV STQLLLNGSL AEEEIVIRSE NFTNNAKTII DATA SEQUENCE VQLNESVVIN cTGAXXXXXX XXXXXXXXXX XXXXXXXXXX XXXGHcNLSK DATA SEQUENCE TQWENTLEQI AIKLKEQFGN NKTIIFNPSS GGDPEIVTHS FNcGGEFFYc DATA SEQUENCE NSTQLFTWND TRKXXXXXXX XLNNTGRNIT LPcRIKQIIN MWQEVGKAMY DATA SEQUENCE APPIRGQIRc SSNITGLLLT RDGGKDTNGT EIFRPGGGDM RDNWRSELYK DATA SEQUENCE YKVVKIE 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 86 L HA 0.000 nan 4.340 nan 0.000 0.249 86 L C 0.000 176.854 176.870 -0.026 0.000 1.165 86 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 86 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 87 E N 1.985 122.174 120.200 -0.019 0.000 2.417 87 E HA -0.004 4.347 4.350 0.001 0.000 0.261 87 E C -0.026 176.567 176.600 -0.012 0.000 1.000 87 E CA -0.077 56.319 56.400 -0.007 0.000 0.919 87 E CB 0.604 30.309 29.700 0.009 0.000 0.955 87 E HN 0.413 nan 8.360 nan 0.000 0.455 88 N N 3.627 122.322 118.700 -0.008 0.000 2.895 88 N HA 0.184 4.925 4.740 0.001 0.000 0.277 88 N C -1.353 174.156 175.510 -0.003 0.000 1.185 88 N CA 0.052 53.096 53.050 -0.009 0.000 1.106 88 N CB 0.668 39.151 38.487 -0.008 0.000 1.422 88 N HN 0.234 nan 8.380 nan 0.000 0.521 89 V N -0.038 119.875 119.914 -0.001 0.000 3.279 89 V HA 0.375 4.495 4.120 0.001 0.000 0.281 89 V C -1.243 174.860 176.094 0.015 0.000 1.601 89 V CA -0.801 61.505 62.300 0.009 0.000 1.044 89 V CB 2.103 33.937 31.823 0.017 0.000 1.205 89 V HN 0.242 nan 8.190 nan 0.000 0.464 90 T N 3.482 118.052 114.554 0.026 0.000 2.772 90 T HA 0.663 5.014 4.350 0.001 0.000 0.288 90 T C -0.662 174.085 174.700 0.078 0.000 0.994 90 T CA -0.234 61.889 62.100 0.039 0.000 0.951 90 T CB 0.625 69.510 68.868 0.028 0.000 0.933 90 T HN 0.754 nan 8.240 nan 0.000 0.447 91 E N 3.711 123.994 120.200 0.138 0.000 2.355 91 E HA 0.386 4.737 4.350 0.001 0.000 0.261 91 E C -0.560 176.219 176.600 0.299 0.000 0.943 91 E CA -1.019 55.495 56.400 0.190 0.000 0.806 91 E CB 1.908 31.730 29.700 0.203 0.000 1.286 91 E HN 0.656 nan 8.360 nan 0.000 0.424 92 N N 0.344 119.191 118.700 0.245 0.000 2.443 92 N HA 0.416 5.157 4.740 0.001 0.000 0.295 92 N C -1.409 174.308 175.510 0.344 0.000 1.076 92 N CA -0.299 52.932 53.050 0.302 0.000 0.919 92 N CB 0.834 39.419 38.487 0.163 0.000 1.176 92 N HN 0.121 nan 8.380 nan 0.000 0.487 93 F N 0.869 120.928 119.950 0.181 0.000 2.577 93 F HA 0.407 4.934 4.527 0.001 0.000 0.318 93 F C 0.089 175.982 175.800 0.156 0.000 1.065 93 F CA -0.916 57.202 58.000 0.197 0.000 0.929 93 F CB 1.672 40.883 39.000 0.352 0.000 1.237 93 F HN 0.359 nan 8.300 nan 0.000 0.468 94 N N 2.351 121.201 118.700 0.250 0.000 2.751 94 N HA 0.120 4.861 4.740 0.001 0.000 0.234 94 N C 0.432 176.003 175.510 0.103 0.000 1.403 94 N CA -0.240 52.929 53.050 0.197 0.000 0.747 94 N CB 0.434 39.028 38.487 0.178 0.000 1.326 94 N HN 0.681 nan 8.380 nan 0.000 0.532 95 M N -0.893 118.689 119.600 -0.030 0.000 2.192 95 M HA -0.048 4.433 4.480 0.001 0.000 0.259 95 M C 0.478 176.593 176.300 -0.307 0.000 1.071 95 M CA 1.623 56.790 55.300 -0.222 0.000 1.082 95 M CB -0.394 31.947 32.600 -0.432 0.000 1.373 95 M HN 0.310 nan 8.290 nan 0.000 0.408 96 W N 1.341 122.670 121.300 0.049 0.000 2.800 96 W HA 0.135 4.795 4.660 0.001 0.000 0.249 96 W C 1.946 178.479 176.519 0.023 0.000 1.294 96 W CA 0.365 57.723 57.345 0.021 0.000 1.402 96 W CB -0.003 29.454 29.460 -0.005 0.000 1.126 96 W HN 0.237 nan 8.180 nan 0.000 0.652 97 K N 0.665 121.173 120.400 0.180 0.000 2.619 97 K HA 0.032 4.353 4.320 0.001 0.000 0.201 97 K C 0.012 176.653 176.600 0.068 0.000 1.090 97 K CA -0.163 56.196 56.287 0.120 0.000 1.063 97 K CB -0.227 32.345 32.500 0.119 0.000 0.810 97 K HN -0.165 nan 8.250 nan 0.000 0.506 98 N N 1.458 120.185 118.700 0.046 0.000 2.497 98 N HA -0.026 4.714 4.740 0.001 0.000 0.268 98 N C 0.340 175.863 175.510 0.021 0.000 1.171 98 N CA 0.460 53.524 53.050 0.024 0.000 0.948 98 N CB 1.193 39.694 38.487 0.022 0.000 1.069 98 N HN 0.156 nan 8.380 nan 0.000 0.460 99 N N 3.132 121.837 118.700 0.007 0.000 2.416 99 N HA 0.104 4.845 4.740 0.001 0.000 0.177 99 N C 1.538 177.030 175.510 -0.031 0.000 1.036 99 N CA 0.773 53.824 53.050 0.001 0.000 0.901 99 N CB 0.103 38.593 38.487 0.005 0.000 0.976 99 N HN 0.584 nan 8.380 nan 0.000 0.444 100 M N -0.798 118.766 119.600 -0.061 0.000 2.229 100 M HA -0.116 4.365 4.480 0.001 0.000 0.264 100 M C 1.675 177.895 176.300 -0.133 0.000 1.063 100 M CA 0.805 56.008 55.300 -0.162 0.000 1.114 100 M CB -0.037 32.445 32.600 -0.197 0.000 1.387 100 M HN -0.020 nan 8.290 nan 0.000 0.420 101 V N 0.232 120.139 119.914 -0.011 0.000 2.252 101 V HA -0.279 3.842 4.120 0.001 0.000 0.249 101 V C 2.195 178.384 176.094 0.158 0.000 1.056 101 V CA 2.325 64.690 62.300 0.108 0.000 1.022 101 V CB -0.851 31.048 31.823 0.127 0.000 0.641 101 V HN 0.426 nan 8.190 nan 0.000 0.445 102 E N -0.417 119.845 120.200 0.103 0.000 2.268 102 E HA -0.196 4.155 4.350 0.001 0.000 0.195 102 E C 2.168 178.831 176.600 0.106 0.000 0.995 102 E CA 0.795 57.275 56.400 0.134 0.000 0.836 102 E CB -0.203 29.544 29.700 0.079 0.000 0.763 102 E HN 0.493 nan 8.360 nan 0.000 0.491 103 Q N -0.452 119.343 119.800 -0.008 0.000 2.163 103 Q HA 0.011 4.351 4.340 0.001 0.000 0.198 103 Q C 1.968 177.916 176.000 -0.087 0.000 0.954 103 Q CA 1.093 56.850 55.803 -0.076 0.000 0.851 103 Q CB -0.115 28.503 28.738 -0.200 0.000 0.928 103 Q HN 0.445 nan 8.270 nan 0.000 0.459 104 M N -1.044 118.461 119.600 -0.158 0.000 2.193 104 M HA -0.157 4.323 4.480 0.001 0.000 0.265 104 M C 2.021 178.221 176.300 -0.166 0.000 1.071 104 M CA 1.615 56.826 55.300 -0.149 0.000 1.140 104 M CB -0.280 32.145 32.600 -0.291 0.000 1.369 104 M HN 0.257 nan 8.290 nan 0.000 0.423 105 H N 0.591 119.589 119.070 -0.121 0.000 2.289 105 H HA -0.236 4.320 4.556 0.001 0.000 0.296 105 H C 1.896 177.345 175.328 0.201 0.000 1.091 105 H CA 2.684 58.886 56.048 0.257 0.000 1.274 105 H CB -0.250 29.828 29.762 0.526 0.000 1.364 105 H HN 0.517 nan 8.280 nan 0.000 0.490 106 E N -0.679 119.597 120.200 0.127 0.000 2.204 106 E HA -0.195 4.155 4.350 0.001 0.000 0.195 106 E C 1.672 178.272 176.600 0.001 0.000 0.990 106 E CA 1.108 57.526 56.400 0.030 0.000 0.821 106 E CB -0.050 29.693 29.700 0.072 0.000 0.750 106 E HN 0.602 nan 8.360 nan 0.000 0.477 107 D N 0.395 120.805 120.400 0.017 0.000 2.120 107 D HA -0.121 4.519 4.640 0.001 0.000 0.202 107 D C 1.988 178.311 176.300 0.038 0.000 0.972 107 D CA 0.630 54.650 54.000 0.034 0.000 0.837 107 D CB 0.089 40.936 40.800 0.079 0.000 0.989 107 D HN 0.165 nan 8.370 nan 0.000 0.469 108 I N 1.637 122.204 120.570 -0.006 0.000 2.335 108 I HA -0.233 3.937 4.170 0.001 0.000 0.251 108 I C 2.556 178.793 176.117 0.200 0.000 1.129 108 I CA 0.669 62.020 61.300 0.085 0.000 1.402 108 I CB -1.051 36.942 38.000 -0.012 0.000 1.069 108 I HN 0.157 nan 8.210 nan 0.000 0.424 109 I N 0.442 121.037 120.570 0.043 0.000 2.252 109 I HA -0.218 3.952 4.170 0.001 0.000 0.245 109 I C 2.360 178.511 176.117 0.057 0.000 1.102 109 I CA 1.125 62.363 61.300 -0.104 0.000 1.385 109 I CB -0.316 37.505 38.000 -0.298 0.000 1.064 109 I HN 0.109 nan 8.210 nan 0.000 0.414 110 S N 0.794 116.529 115.700 0.058 0.000 2.481 110 S HA -0.072 4.398 4.470 0.001 0.000 0.231 110 S C 1.717 176.402 174.600 0.142 0.000 0.996 110 S CA 0.664 58.910 58.200 0.076 0.000 0.942 110 S CB -0.173 63.054 63.200 0.045 0.000 0.768 110 S HN 0.279 nan 8.310 nan 0.000 0.520 111 L N -0.688 120.670 121.223 0.225 0.000 2.554 111 L HA 0.271 4.612 4.340 0.001 0.000 0.226 111 L C 0.961 178.073 176.870 0.403 0.000 1.137 111 L CA 0.863 55.881 54.840 0.297 0.000 0.863 111 L CB -0.201 42.062 42.059 0.340 0.000 0.985 111 L HN 0.285 nan 8.230 nan 0.000 0.451 112 W N -1.179 120.153 121.300 0.055 0.000 2.842 112 W HA 0.160 4.821 4.660 0.001 0.000 0.267 112 W C 1.692 178.204 176.519 -0.012 0.000 1.219 112 W CA -0.067 57.270 57.345 -0.013 0.000 1.458 112 W CB -0.036 29.449 29.460 0.042 0.000 1.006 112 W HN 0.090 nan 8.180 nan 0.000 0.603 113 D N -0.226 120.282 120.400 0.180 0.000 2.371 113 D HA -0.103 4.538 4.640 0.001 0.000 0.221 113 D C 1.451 177.783 176.300 0.054 0.000 0.986 113 D CA 0.964 55.016 54.000 0.087 0.000 0.899 113 D CB -0.112 40.717 40.800 0.048 0.000 0.902 113 D HN 0.412 nan 8.370 nan 0.000 0.530 114 Q N -1.175 118.660 119.800 0.060 0.000 2.110 114 Q HA 0.260 4.600 4.340 0.001 0.000 0.232 114 Q C 0.640 176.662 176.000 0.037 0.000 0.810 114 Q CA -0.090 55.738 55.803 0.042 0.000 1.083 114 Q CB 0.682 29.448 28.738 0.046 0.000 1.193 114 Q HN 0.085 nan 8.270 nan 0.000 0.471 115 S N -0.391 115.315 115.700 0.009 0.000 3.084 115 S HA 0.298 4.768 4.470 0.001 0.000 0.262 115 S C 0.310 174.860 174.600 -0.083 0.000 1.081 115 S CA -0.336 57.860 58.200 -0.007 0.000 0.855 115 S CB 0.274 63.502 63.200 0.046 0.000 0.857 115 S HN 0.235 nan 8.310 nan 0.000 0.449 116 L N 2.552 123.682 121.223 -0.155 0.000 2.417 116 L HA 0.520 4.861 4.340 0.001 0.000 0.259 116 L C -1.197 175.758 176.870 0.142 0.000 1.023 116 L CA -0.230 54.594 54.840 -0.026 0.000 0.901 116 L CB 1.387 43.270 42.059 -0.294 0.000 1.227 116 L HN 0.084 nan 8.230 nan 0.000 0.454 117 K N 3.631 124.060 120.400 0.049 0.000 2.263 117 K HA 0.441 4.762 4.320 0.001 0.000 0.272 117 K C -2.462 173.969 176.600 -0.282 0.000 1.033 117 K CA -1.776 54.470 56.287 -0.068 0.000 0.884 117 K CB 1.546 34.018 32.500 -0.048 0.000 1.107 117 K HN 0.110 nan 8.250 nan 0.000 0.460 118 P HA 0.008 nan 4.420 nan 0.000 0.270 118 P C 0.206 177.284 177.300 -0.370 0.000 1.223 118 P CA -0.382 62.231 63.100 -0.811 0.000 0.785 118 P CB 0.591 31.896 31.700 -0.659 0.000 0.923 119 c N 0.221 118.649 118.600 -0.288 0.000 2.481 119 c HA 0.236 4.806 4.570 0.001 0.000 0.275 119 c C 1.088 175.104 174.090 -0.124 0.000 1.419 119 c CA 0.120 56.359 56.329 -0.149 0.000 1.773 119 c CB -0.752 41.701 42.510 -0.095 0.000 1.862 119 c HN 0.441 nan 8.230 nan 0.000 0.530 120 V N 0.516 120.342 119.914 -0.148 0.000 3.000 120 V HA 0.550 4.670 4.120 0.001 0.000 0.300 120 V C -1.766 174.259 176.094 -0.115 0.000 1.251 120 V CA -0.559 61.678 62.300 -0.105 0.000 0.972 120 V CB 1.990 33.769 31.823 -0.073 0.000 1.065 120 V HN 0.302 nan 8.190 nan 0.000 0.431 121 K N 6.025 126.373 120.400 -0.087 0.000 2.507 121 K HA 0.736 5.056 4.320 0.001 0.000 0.252 121 K C -1.920 174.650 176.600 -0.051 0.000 0.943 121 K CA -0.705 55.538 56.287 -0.072 0.000 0.808 121 K CB 1.733 34.190 32.500 -0.072 0.000 1.142 121 K HN 0.750 nan 8.250 nan 0.000 0.426 122 L N 3.080 124.279 121.223 -0.041 0.000 2.325 122 L HA 0.611 4.952 4.340 0.001 0.000 0.278 122 L C -0.506 176.348 176.870 -0.027 0.000 1.023 122 L CA -0.684 54.137 54.840 -0.032 0.000 0.811 122 L CB 2.032 44.075 42.059 -0.028 0.000 1.249 122 L HN 0.796 nan 8.230 nan 0.000 0.431 123 T N 0.118 114.658 114.554 -0.024 0.000 3.041 123 T HA 0.437 4.788 4.350 0.001 0.000 0.321 123 T C -2.870 171.821 174.700 -0.016 0.000 1.184 123 T CA -1.811 60.277 62.100 -0.021 0.000 1.050 123 T CB 1.715 70.568 68.868 -0.025 0.000 1.159 123 T HN 0.139 nan 8.240 nan 0.000 0.469 124 P HA 0.341 nan 4.420 nan 0.000 0.267 124 P C -0.844 176.451 177.300 -0.009 0.000 1.201 124 P CA -0.419 62.676 63.100 -0.009 0.000 0.775 124 P CB 0.329 32.025 31.700 -0.006 0.000 0.854 125 L N 3.781 124.999 121.223 -0.008 0.000 2.564 125 L HA 0.326 4.667 4.340 0.001 0.000 0.259 125 L C -1.554 175.313 176.870 -0.006 0.000 1.101 125 L CA -0.085 54.751 54.840 -0.007 0.000 0.900 125 L CB 0.142 42.195 42.059 -0.009 0.000 1.110 125 L HN 0.390 nan 8.230 nan 0.000 0.468 126 c N 1.555 120.153 118.600 -0.004 0.000 2.561 126 c HA 0.654 5.224 4.570 0.001 0.000 0.319 126 c C 1.764 175.853 174.090 -0.002 0.000 1.198 126 c CA -0.435 55.892 56.329 -0.003 0.000 1.665 126 c CB 1.190 43.699 42.510 -0.003 0.000 2.258 126 c HN 0.613 nan 8.230 nan 0.000 0.493 127 V N -0.164 119.749 119.914 -0.002 0.000 3.306 127 V HA 0.492 4.613 4.120 0.001 0.000 0.264 127 V C 1.353 177.447 176.094 -0.001 0.000 1.149 127 V CA 1.568 63.867 62.300 -0.002 0.000 1.143 127 V CB -0.707 31.115 31.823 -0.002 0.000 0.767 127 V HN 1.795 nan 8.190 nan 0.000 0.476 128 G N -0.505 108.294 108.800 -0.001 0.000 2.284 128 G HA2 -0.001 3.959 3.960 0.001 0.000 0.201 128 G HA3 -0.001 3.959 3.960 0.001 0.000 0.201 128 G C 0.483 175.383 174.900 -0.001 0.000 0.998 128 G CA 0.063 45.163 45.100 -0.000 0.000 0.651 128 G HN 1.345 nan 8.290 nan 0.000 0.489 195 S N 0.309 116.008 115.700 -0.003 0.000 2.626 195 S HA 0.302 4.772 4.470 0.001 0.000 0.303 195 S C -0.076 174.522 174.600 -0.004 0.000 1.256 195 S CA 0.262 58.460 58.200 -0.003 0.000 1.069 195 S CB -0.495 62.703 63.200 -0.004 0.000 0.807 195 S HN 0.618 nan 8.310 nan 0.000 0.500 196 c N 7.302 125.899 118.600 -0.004 0.000 2.356 196 c HA 0.443 5.014 4.570 0.001 0.000 0.324 196 c C 0.464 174.550 174.090 -0.006 0.000 1.167 196 c CA -1.404 54.922 56.329 -0.005 0.000 1.420 196 c CB -0.294 42.213 42.510 -0.005 0.000 2.036 196 c HN 0.851 nan 8.230 nan 0.000 0.435 197 N N 1.121 119.817 118.700 -0.007 0.000 2.467 197 N HA 0.271 5.011 4.740 0.001 0.000 0.262 197 N C -0.140 175.364 175.510 -0.010 0.000 1.234 197 N CA 0.489 53.534 53.050 -0.008 0.000 0.952 197 N CB 1.114 39.596 38.487 -0.009 0.000 1.158 197 N HN 0.549 nan 8.380 nan 0.000 0.463 198 T N 0.618 115.165 114.554 -0.012 0.000 2.801 198 T HA 0.098 4.448 4.350 0.001 0.000 0.306 198 T C 0.302 174.992 174.700 -0.016 0.000 1.020 198 T CA -0.380 61.712 62.100 -0.014 0.000 0.948 198 T CB 0.493 69.352 68.868 -0.015 0.000 0.962 198 T HN 0.316 nan 8.240 nan 0.000 0.465 199 S N 3.228 118.918 115.700 -0.017 0.000 2.515 199 S HA 0.272 4.742 4.470 0.001 0.000 0.285 199 S C 0.155 174.742 174.600 -0.023 0.000 1.265 199 S CA -0.455 57.734 58.200 -0.018 0.000 1.079 199 S CB 0.182 63.371 63.200 -0.018 0.000 0.877 199 S HN 0.574 nan 8.310 nan 0.000 0.493 200 V N 6.912 126.812 119.914 -0.024 0.000 2.581 200 V HA 0.726 4.846 4.120 0.001 0.000 0.303 200 V C -0.792 175.283 176.094 -0.031 0.000 1.041 200 V CA -0.732 61.551 62.300 -0.029 0.000 0.907 200 V CB 1.554 33.360 31.823 -0.028 0.000 0.994 200 V HN 0.908 nan 8.190 nan 0.000 0.442 201 I N 4.625 125.172 120.570 -0.039 0.000 2.571 201 I HA 0.400 4.571 4.170 0.001 0.000 0.289 201 I C -0.718 175.368 176.117 -0.051 0.000 1.115 201 I CA -0.302 60.973 61.300 -0.041 0.000 1.045 201 I CB 2.591 40.566 38.000 -0.043 0.000 1.238 201 I HN 0.504 nan 8.210 nan 0.000 0.424 202 T N 5.732 120.258 114.554 -0.046 0.000 2.842 202 T HA 0.389 4.739 4.350 0.001 0.000 0.308 202 T C -0.375 174.296 174.700 -0.049 0.000 1.041 202 T CA -0.712 61.357 62.100 -0.052 0.000 0.964 202 T CB 0.859 69.702 68.868 -0.042 0.000 0.972 202 T HN 0.572 nan 8.240 nan 0.000 0.460 203 Q N 2.088 121.852 119.800 -0.061 0.000 2.814 203 Q HA 0.830 5.171 4.340 0.001 0.000 0.283 203 Q C -0.411 175.557 176.000 -0.053 0.000 1.071 203 Q CA -1.209 54.563 55.803 -0.051 0.000 0.849 203 Q CB 1.255 29.963 28.738 -0.050 0.000 1.437 203 Q HN 0.523 nan 8.270 nan 0.000 0.492 204 A N -0.221 122.574 122.820 -0.041 0.000 2.406 204 A HA 0.266 4.586 4.320 0.001 0.000 0.243 204 A C -0.056 177.501 177.584 -0.046 0.000 1.082 204 A CA -0.242 51.775 52.037 -0.034 0.000 0.786 204 A CB 0.072 19.059 19.000 -0.021 0.000 1.029 204 A HN 0.739 nan 8.150 nan 0.000 0.495 205 c N 2.366 120.946 118.600 -0.034 0.000 2.667 205 c HA 0.372 4.942 4.570 0.001 0.000 0.261 205 c C -2.271 171.824 174.090 0.008 0.000 1.590 205 c CA -1.330 54.980 56.329 -0.032 0.000 1.668 205 c CB -1.455 41.033 42.510 -0.036 0.000 2.962 205 c HN 0.708 nan 8.230 nan 0.000 0.525 206 P HA 0.008 nan 4.420 nan 0.000 0.260 206 P C -0.339 176.987 177.300 0.043 0.000 1.172 206 P CA 0.725 63.839 63.100 0.022 0.000 0.760 206 P CB 0.402 32.112 31.700 0.016 0.000 0.773 207 K N 3.133 123.559 120.400 0.043 0.000 2.292 207 K HA 0.283 4.603 4.320 0.001 0.000 0.290 207 K C -0.333 176.293 176.600 0.044 0.000 1.083 207 K CA -0.274 56.046 56.287 0.055 0.000 0.918 207 K CB 0.570 33.100 32.500 0.049 0.000 1.089 207 K HN 0.210 nan 8.250 nan 0.000 0.473 208 V N 2.341 122.285 119.914 0.049 0.000 2.540 208 V HA 0.246 4.367 4.120 0.001 0.000 0.302 208 V C -0.038 176.083 176.094 0.046 0.000 1.035 208 V CA -0.713 61.612 62.300 0.042 0.000 0.873 208 V CB 1.907 33.758 31.823 0.046 0.000 0.992 208 V HN 0.758 nan 8.190 nan 0.000 0.428 209 S N 6.463 122.181 115.700 0.030 0.000 3.517 209 S HA 0.198 4.668 4.470 0.001 0.000 0.284 209 S C -0.138 174.471 174.600 0.015 0.000 1.260 209 S CA -0.344 57.867 58.200 0.020 0.000 0.975 209 S CB -0.730 62.469 63.200 -0.001 0.000 1.540 209 S HN 0.905 nan 8.310 nan 0.000 0.506 210 F N 3.075 122.947 119.950 -0.130 0.000 2.477 210 F HA 0.107 4.635 4.527 0.001 0.000 0.392 210 F C 0.608 176.334 175.800 -0.124 0.000 1.028 210 F CA 0.231 58.130 58.000 -0.169 0.000 1.069 210 F CB 0.113 38.924 39.000 -0.314 0.000 0.970 210 F HN 0.479 nan 8.300 nan 0.000 0.540 211 E N 8.528 128.378 120.200 -0.582 0.000 2.183 211 E HA 0.315 4.666 4.350 0.001 0.000 0.250 211 E C -2.381 173.841 176.600 -0.631 0.000 0.901 211 E CA -2.415 53.691 56.400 -0.491 0.000 0.741 211 E CB 0.794 30.344 29.700 -0.250 0.000 1.182 211 E HN 0.398 nan 8.360 nan 0.000 0.425 212 P HA 0.039 nan 4.420 nan 0.000 0.263 212 P C -0.228 176.913 177.300 -0.265 0.000 1.175 212 P CA 0.318 63.127 63.100 -0.485 0.000 0.761 212 P CB 0.465 32.018 31.700 -0.244 0.000 0.794 213 I N 4.362 124.813 120.570 -0.199 0.000 2.474 213 I HA 0.412 4.582 4.170 0.001 0.000 0.294 213 I C -2.470 173.554 176.117 -0.154 0.000 1.005 213 I CA -3.166 58.043 61.300 -0.152 0.000 1.113 213 I CB 2.185 40.110 38.000 -0.126 0.000 1.289 213 I HN 0.212 nan 8.210 nan 0.000 0.436 214 P HA 0.076 nan 4.420 nan 0.000 0.264 214 P C -1.038 176.074 177.300 -0.313 0.000 1.183 214 P CA 0.304 63.257 63.100 -0.244 0.000 0.763 214 P CB 0.182 31.736 31.700 -0.243 0.000 0.807 215 I N -0.169 120.160 120.570 -0.403 0.000 2.433 215 I HA 0.490 4.660 4.170 0.001 0.000 0.292 215 I C -0.466 175.293 176.117 -0.598 0.000 1.001 215 I CA -0.739 60.286 61.300 -0.459 0.000 1.119 215 I CB 1.699 39.421 38.000 -0.463 0.000 1.289 215 I HN 0.244 nan 8.210 nan 0.000 0.438 216 H N 5.234 124.078 119.070 -0.376 0.000 2.458 216 H HA 0.383 4.940 4.556 0.001 0.000 0.330 216 H C -1.585 173.507 175.328 -0.393 0.000 1.111 216 H CA -0.286 55.585 56.048 -0.295 0.000 1.245 216 H CB 1.832 31.495 29.762 -0.166 0.000 1.456 216 H HN 0.653 nan 8.280 nan 0.000 0.488 217 Y N 1.793 122.088 120.300 -0.007 0.000 2.464 217 Y HA 0.212 4.762 4.550 0.001 0.000 0.326 217 Y C -0.099 175.794 175.900 -0.013 0.000 0.969 217 Y CA -0.569 57.504 58.100 -0.046 0.000 1.270 217 Y CB 0.882 39.274 38.460 -0.114 0.000 1.103 217 Y HN 0.486 nan 8.280 nan 0.000 0.491 218 c N 2.514 121.201 118.600 0.146 0.000 2.376 218 c HA 0.805 5.375 4.570 0.001 0.000 0.335 218 c C 0.579 174.724 174.090 0.091 0.000 1.229 218 c CA -1.162 55.225 56.329 0.097 0.000 1.867 218 c CB 0.416 42.954 42.510 0.047 0.000 2.319 218 c HN 0.879 nan 8.230 nan 0.000 0.515 219 A N 4.055 126.931 122.820 0.094 0.000 2.409 219 A HA 0.556 4.877 4.320 0.001 0.000 0.262 219 A C -1.515 176.120 177.584 0.086 0.000 1.113 219 A CA -0.533 51.564 52.037 0.099 0.000 0.790 219 A CB -0.227 18.868 19.000 0.157 0.000 1.046 219 A HN 0.792 nan 8.150 nan 0.000 0.496 220 P HA 0.237 nan 4.420 nan 0.000 0.206 220 P C 0.203 177.567 177.300 0.105 0.000 1.085 220 P CA 1.135 64.267 63.100 0.053 0.000 0.746 220 P CB 0.249 31.948 31.700 -0.002 0.000 0.586 221 A N -2.328 120.580 122.820 0.146 0.000 2.413 221 A HA 0.578 4.898 4.320 0.001 0.000 0.307 221 A C 0.710 178.458 177.584 0.273 0.000 1.087 221 A CA -0.122 52.008 52.037 0.156 0.000 0.750 221 A CB 0.856 19.917 19.000 0.101 0.000 1.296 221 A HN 0.613 nan 8.150 nan 0.000 0.423 222 G N -0.972 107.920 108.800 0.153 0.000 2.175 222 G HA2 -0.227 3.734 3.960 0.001 0.000 0.265 222 G HA3 -0.227 3.734 3.960 0.001 0.000 0.265 222 G C -0.180 174.633 174.900 -0.144 0.000 0.979 222 G CA 1.159 46.286 45.100 0.044 0.000 0.663 222 G HN 0.925 nan 8.290 nan 0.000 0.533 223 F N 0.106 120.062 119.950 0.010 0.000 2.578 223 F HA 0.767 5.294 4.527 0.001 0.000 0.311 223 F C 0.179 175.989 175.800 0.017 0.000 1.094 223 F CA -0.459 57.547 58.000 0.011 0.000 0.923 223 F CB 2.422 41.428 39.000 0.010 0.000 1.230 223 F HN 0.439 nan 8.300 nan 0.000 0.450 224 A N 3.359 126.268 122.820 0.149 0.000 2.422 224 A HA 0.823 5.143 4.320 0.001 0.000 0.302 224 A C -1.224 176.430 177.584 0.117 0.000 1.041 224 A CA -0.596 51.507 52.037 0.110 0.000 0.708 224 A CB 1.064 20.096 19.000 0.053 0.000 1.257 224 A HN 0.683 nan 8.150 nan 0.000 0.414 225 I N 2.281 122.929 120.570 0.129 0.000 2.342 225 I HA 0.270 4.440 4.170 0.001 0.000 0.291 225 I C -0.963 175.246 176.117 0.153 0.000 1.010 225 I CA -0.597 60.795 61.300 0.153 0.000 1.308 225 I CB 1.249 39.367 38.000 0.197 0.000 1.400 225 I HN 0.387 nan 8.210 nan 0.000 0.488 226 L N 7.381 128.693 121.223 0.147 0.000 2.296 226 L HA 0.440 4.780 4.340 0.001 0.000 0.286 226 L C -0.056 176.973 176.870 0.266 0.000 1.023 226 L CA -0.284 54.661 54.840 0.176 0.000 0.812 226 L CB 1.336 43.481 42.059 0.144 0.000 1.223 226 L HN 0.496 nan 8.230 nan 0.000 0.421 227 K N 2.440 122.915 120.400 0.126 0.000 2.203 227 K HA 0.603 4.923 4.320 0.001 0.000 0.251 227 K C -1.173 175.280 176.600 -0.246 0.000 0.944 227 K CA -0.515 55.679 56.287 -0.154 0.000 0.829 227 K CB 1.780 34.099 32.500 -0.302 0.000 1.125 227 K HN 0.663 nan 8.250 nan 0.000 0.430 228 c N 3.183 121.475 118.600 -0.513 0.000 2.376 228 c HA 0.560 5.131 4.570 0.001 0.000 0.335 228 c C -1.231 172.537 174.090 -0.537 0.000 1.229 228 c CA -0.619 55.261 56.329 -0.748 0.000 1.867 228 c CB 0.129 41.848 42.510 -1.317 0.000 2.319 228 c HN 0.872 nan 8.230 nan 0.000 0.515 229 N N 4.337 122.762 118.700 -0.458 0.000 2.524 229 N HA 0.405 5.146 4.740 0.001 0.000 0.261 229 N C -1.705 173.653 175.510 -0.252 0.000 0.998 229 N CA -0.083 52.793 53.050 -0.290 0.000 0.915 229 N CB 1.478 39.843 38.487 -0.204 0.000 1.187 229 N HN 0.800 nan 8.380 nan 0.000 0.507 230 D N 1.231 121.530 120.400 -0.169 0.000 2.836 230 D HA 0.020 4.661 4.640 0.001 0.000 0.215 230 D C 0.544 176.849 176.300 0.008 0.000 1.255 230 D CA -0.334 53.611 54.000 -0.091 0.000 0.822 230 D CB 1.837 42.564 40.800 -0.122 0.000 1.656 230 D HN 0.354 nan 8.370 nan 0.000 0.511 231 K N 1.583 121.987 120.400 0.006 0.000 2.442 231 K HA -0.063 4.258 4.320 0.001 0.000 0.198 231 K C 0.291 176.920 176.600 0.048 0.000 1.044 231 K CA 0.739 57.040 56.287 0.023 0.000 0.948 231 K CB 0.443 32.946 32.500 0.005 0.000 0.762 231 K HN 0.146 nan 8.250 nan 0.000 0.472 232 K N 0.490 120.937 120.400 0.079 0.000 2.739 232 K HA 0.144 4.465 4.320 0.001 0.000 0.288 232 K C -2.196 174.525 176.600 0.201 0.000 1.142 232 K CA -0.469 55.878 56.287 0.100 0.000 1.060 232 K CB 0.753 33.285 32.500 0.053 0.000 1.338 232 K HN -0.003 nan 8.250 nan 0.000 0.514 233 F N 3.555 123.530 119.950 0.042 0.000 2.426 233 F HA 0.395 4.922 4.527 0.001 0.000 0.348 233 F C 0.849 176.710 175.800 0.101 0.000 1.124 233 F CA -1.170 56.870 58.000 0.066 0.000 1.008 233 F CB 1.059 40.113 39.000 0.090 0.000 1.139 233 F HN 0.410 nan 8.300 nan 0.000 0.452 234 N N 3.528 122.146 118.700 -0.136 0.000 2.272 234 N HA -0.067 4.674 4.740 0.001 0.000 0.185 234 N C 1.652 176.902 175.510 -0.432 0.000 1.014 234 N CA 1.321 54.268 53.050 -0.172 0.000 0.870 234 N CB -0.209 38.258 38.487 -0.032 0.000 0.975 234 N HN 1.009 nan 8.380 nan 0.000 0.433 235 G N -0.354 107.552 108.800 -1.490 0.000 2.162 235 G HA2 -0.260 3.701 3.960 0.001 0.000 0.260 235 G HA3 -0.260 3.701 3.960 0.001 0.000 0.260 235 G C 0.300 174.946 174.900 -0.424 0.000 0.976 235 G CA 0.911 45.349 45.100 -1.103 0.000 0.655 235 G HN 0.559 nan 8.290 nan 0.000 0.533 236 T N -0.958 113.431 114.554 -0.274 0.000 3.583 236 T HA 0.682 5.032 4.350 0.001 0.000 0.266 236 T C 0.372 175.151 174.700 0.132 0.000 1.296 236 T CA 1.088 63.257 62.100 0.115 0.000 1.668 236 T CB -0.241 68.826 68.868 0.333 0.000 0.832 236 T HN 1.928 nan 8.240 nan 0.000 0.649 237 G N 2.722 111.657 108.800 0.226 0.000 2.348 237 G HA2 0.530 4.491 3.960 0.001 0.000 0.296 237 G HA3 0.530 4.491 3.960 0.001 0.000 0.296 237 G C -3.358 171.754 174.900 0.353 0.000 1.258 237 G CA -0.724 44.532 45.100 0.260 0.000 0.868 237 G HN 0.171 nan 8.290 nan 0.000 0.488 238 P HA 0.375 nan 4.420 nan 0.000 0.287 238 P C -0.301 177.071 177.300 0.121 0.000 1.307 238 P CA -0.037 63.182 63.100 0.199 0.000 0.777 238 P CB 1.173 32.950 31.700 0.127 0.000 0.883 239 c N 4.294 122.899 118.600 0.007 0.000 2.388 239 c HA 0.348 4.918 4.570 0.001 0.000 0.362 239 c C 2.175 176.145 174.090 -0.200 0.000 1.266 239 c CA 0.333 56.459 56.329 -0.338 0.000 2.028 239 c CB -0.112 41.879 42.510 -0.866 0.000 2.440 239 c HN 0.769 nan 8.230 nan 0.000 0.547 240 T N 1.513 115.939 114.554 -0.213 0.000 2.983 240 T HA 0.055 4.405 4.350 0.001 0.000 0.250 240 T C 0.771 175.386 174.700 -0.142 0.000 1.037 240 T CA 0.678 62.701 62.100 -0.128 0.000 1.142 240 T CB -0.301 68.510 68.868 -0.094 0.000 0.876 240 T HN 0.637 nan 8.240 nan 0.000 0.455 241 N N 2.075 120.653 118.700 -0.204 0.000 2.597 241 N HA 0.348 5.089 4.740 0.001 0.000 0.269 241 N C -0.099 175.285 175.510 -0.209 0.000 1.204 241 N CA -0.218 52.726 53.050 -0.177 0.000 0.947 241 N CB 0.341 38.726 38.487 -0.170 0.000 1.258 241 N HN 0.376 nan 8.380 nan 0.000 0.508 242 V N 0.692 120.486 119.914 -0.199 0.000 3.287 242 V HA 0.400 4.520 4.120 0.001 0.000 0.306 242 V C 0.189 176.235 176.094 -0.079 0.000 1.103 242 V CA 0.138 62.341 62.300 -0.161 0.000 1.159 242 V CB 1.024 32.831 31.823 -0.026 0.000 1.036 242 V HN 0.523 nan 8.190 nan 0.000 0.487 243 S N 2.654 118.331 115.700 -0.040 0.000 2.563 243 S HA 0.368 4.838 4.470 0.001 0.000 0.279 243 S C -0.747 173.866 174.600 0.023 0.000 1.155 243 S CA -0.551 57.639 58.200 -0.016 0.000 0.928 243 S CB 1.130 64.305 63.200 -0.042 0.000 1.107 243 S HN 0.929 nan 8.310 nan 0.000 0.462 244 T N 3.091 117.667 114.554 0.037 0.000 2.901 244 T HA 0.547 4.898 4.350 0.001 0.000 0.301 244 T C 0.369 175.107 174.700 0.063 0.000 1.012 244 T CA -0.021 62.114 62.100 0.059 0.000 1.135 244 T CB 0.535 69.432 68.868 0.048 0.000 0.936 244 T HN 1.480 nan 8.240 nan 0.000 0.539 245 V N 1.731 121.704 119.914 0.097 0.000 2.962 245 V HA 0.562 4.683 4.120 0.001 0.000 0.313 245 V C 0.745 176.908 176.094 0.114 0.000 1.099 245 V CA -1.007 61.359 62.300 0.109 0.000 0.971 245 V CB 2.036 33.955 31.823 0.159 0.000 1.028 245 V HN 0.613 nan 8.190 nan 0.000 0.430 246 Q N 1.601 121.456 119.800 0.091 0.000 1.946 246 Q HA 0.157 4.497 4.340 0.001 0.000 0.199 246 Q C 0.554 176.610 176.000 0.094 0.000 0.979 246 Q CA 2.199 58.047 55.803 0.075 0.000 0.834 246 Q CB -0.174 28.589 28.738 0.041 0.000 0.899 246 Q HN 0.974 nan 8.270 nan 0.000 0.431 247 c N 0.302 118.958 118.600 0.093 0.000 2.529 247 c HA 0.664 5.234 4.570 0.001 0.000 0.329 247 c C 0.120 174.318 174.090 0.180 0.000 1.194 247 c CA -0.706 55.690 56.329 0.112 0.000 1.779 247 c CB 0.998 43.532 42.510 0.041 0.000 2.322 247 c HN 0.641 nan 8.230 nan 0.000 0.500 248 T N -0.497 114.150 114.554 0.155 0.000 2.882 248 T HA 0.303 4.654 4.350 0.001 0.000 0.287 248 T C 0.360 175.199 174.700 0.232 0.000 1.014 248 T CA -0.152 62.019 62.100 0.118 0.000 1.049 248 T CB 0.324 68.951 68.868 -0.403 0.000 1.001 248 T HN 0.877 nan 8.240 nan 0.000 0.525 249 H N 0.445 119.604 119.070 0.147 0.000 2.983 249 H HA 0.156 4.712 4.556 0.001 0.000 0.361 249 H C 0.817 176.150 175.328 0.008 0.000 1.145 249 H CA -0.353 55.783 56.048 0.146 0.000 1.404 249 H CB -0.675 29.178 29.762 0.152 0.000 1.356 249 H HN 0.982 nan 8.280 nan 0.000 0.612 250 G N 1.719 110.402 108.800 -0.196 0.000 2.299 250 G HA2 0.366 4.326 3.960 0.001 0.000 0.256 250 G HA3 0.366 4.326 3.960 0.001 0.000 0.256 250 G C -0.018 174.568 174.900 -0.522 0.000 1.259 250 G CA -0.527 44.227 45.100 -0.577 0.000 0.943 250 G HN 0.651 nan 8.290 nan 0.000 0.479 251 I N 2.777 123.018 120.570 -0.548 0.000 2.389 251 I HA 0.298 4.468 4.170 0.001 0.000 0.288 251 I C 0.355 176.329 176.117 -0.238 0.000 0.999 251 I CA -0.706 60.369 61.300 -0.375 0.000 1.129 251 I CB 1.979 39.766 38.000 -0.355 0.000 1.288 251 I HN 0.309 nan 8.210 nan 0.000 0.444 252 R N 7.326 127.749 120.500 -0.129 0.000 2.296 252 R HA 0.234 4.574 4.340 0.001 0.000 0.327 252 R C -2.162 174.135 176.300 -0.006 0.000 1.137 252 R CA -1.567 54.481 56.100 -0.086 0.000 1.020 252 R CB 0.425 30.686 30.300 -0.065 0.000 1.110 252 R HN 0.350 nan 8.270 nan 0.000 0.499 253 P HA -0.062 nan 4.420 nan 0.000 0.245 253 P C -0.290 177.162 177.300 0.254 0.000 1.347 253 P CA 0.297 63.407 63.100 0.017 0.000 1.314 253 P CB 0.163 31.783 31.700 -0.133 0.000 1.679 254 V N 5.065 125.163 119.914 0.306 0.000 2.385 254 V HA 0.085 4.206 4.120 0.001 0.000 0.269 254 V C 0.769 177.005 176.094 0.235 0.000 1.043 254 V CA -0.554 61.898 62.300 0.254 0.000 0.906 254 V CB 1.697 33.601 31.823 0.134 0.000 0.995 254 V HN 0.171 nan 8.190 nan 0.000 0.467 255 V N 6.186 126.198 119.914 0.164 0.000 2.385 255 V HA 0.656 4.776 4.120 0.001 0.000 0.269 255 V C 0.336 176.334 176.094 -0.159 0.000 1.043 255 V CA 0.342 62.505 62.300 -0.228 0.000 0.906 255 V CB 1.131 32.531 31.823 -0.706 0.000 0.995 255 V HN 1.090 nan 8.190 nan 0.000 0.467 256 S N 3.676 119.254 115.700 -0.203 0.000 2.672 256 S HA 0.808 5.278 4.470 0.001 0.000 0.271 256 S C -0.573 173.981 174.600 -0.076 0.000 1.171 256 S CA -0.172 57.996 58.200 -0.054 0.000 0.817 256 S CB 2.397 65.651 63.200 0.090 0.000 1.150 256 S HN 0.900 nan 8.310 nan 0.000 0.478 257 T N -1.815 112.760 114.554 0.036 0.000 2.906 257 T HA 0.705 5.055 4.350 0.001 0.000 0.295 257 T C 0.243 175.046 174.700 0.172 0.000 1.061 257 T CA -0.073 62.049 62.100 0.038 0.000 1.000 257 T CB 1.537 70.403 68.868 -0.004 0.000 1.103 257 T HN 0.925 nan 8.240 nan 0.000 0.486 258 Q N -0.572 119.274 119.800 0.077 0.000 2.858 258 Q HA -0.196 4.144 4.340 0.001 0.000 0.191 258 Q C -0.328 175.729 176.000 0.095 0.000 2.796 258 Q CA 1.715 57.552 55.803 0.056 0.000 0.359 258 Q CB -1.364 27.402 28.738 0.047 0.000 0.330 258 Q HN 0.746 nan 8.270 nan 0.000 0.511 259 L N 1.266 122.538 121.223 0.082 0.000 2.362 259 L HA 0.580 4.921 4.340 0.001 0.000 0.271 259 L C -0.362 176.531 176.870 0.038 0.000 1.002 259 L CA -0.723 54.103 54.840 -0.023 0.000 0.818 259 L CB 1.501 43.320 42.059 -0.399 0.000 1.298 259 L HN 0.046 nan 8.230 nan 0.000 0.420 260 L N 4.293 125.531 121.223 0.024 0.000 2.262 260 L HA 0.470 4.810 4.340 0.001 0.000 0.288 260 L C -0.464 176.414 176.870 0.012 0.000 1.035 260 L CA -0.336 54.519 54.840 0.025 0.000 0.820 260 L CB 0.991 43.069 42.059 0.032 0.000 1.204 260 L HN 0.395 nan 8.230 nan 0.000 0.424 261 L N 4.236 125.461 121.223 0.004 0.000 2.312 261 L HA 0.336 4.676 4.340 0.001 0.000 0.281 261 L C 0.462 177.329 176.870 -0.004 0.000 1.070 261 L CA -0.555 54.267 54.840 -0.030 0.000 0.805 261 L CB 0.785 42.792 42.059 -0.087 0.000 1.174 261 L HN 0.644 nan 8.230 nan 0.000 0.434 262 N N 1.093 119.785 118.700 -0.014 0.000 2.708 262 N HA -0.170 4.571 4.740 0.001 0.000 0.249 262 N C 0.281 175.814 175.510 0.038 0.000 1.097 262 N CA 1.000 54.051 53.050 0.001 0.000 0.710 262 N CB -1.091 37.386 38.487 -0.017 0.000 1.032 262 N HN 0.934 nan 8.380 nan 0.000 0.551 263 G N -1.513 107.323 108.800 0.059 0.000 2.546 263 G HA2 0.524 4.484 3.960 0.001 0.000 0.239 263 G HA3 0.524 4.484 3.960 0.001 0.000 0.239 263 G C -0.305 174.668 174.900 0.121 0.000 1.476 263 G CA -0.176 44.987 45.100 0.105 0.000 1.064 263 G HN 0.191 nan 8.290 nan 0.000 0.561 264 S N -0.222 115.576 115.700 0.164 0.000 2.456 264 S HA 0.460 4.930 4.470 0.001 0.000 0.316 264 S C 0.169 174.836 174.600 0.113 0.000 1.089 264 S CA -0.417 57.880 58.200 0.162 0.000 1.101 264 S CB 1.078 64.416 63.200 0.231 0.000 0.995 264 S HN 0.381 nan 8.310 nan 0.000 0.468 265 L N 2.221 123.491 121.223 0.077 0.000 2.476 265 L HA 0.348 4.688 4.340 0.001 0.000 0.264 265 L C 0.802 177.700 176.870 0.047 0.000 1.224 265 L CA -0.524 54.345 54.840 0.047 0.000 0.821 265 L CB 0.224 42.301 42.059 0.030 0.000 1.101 265 L HN 0.669 nan 8.230 nan 0.000 0.488 266 A N 1.140 123.972 122.820 0.021 0.000 2.320 266 A HA 0.240 4.561 4.320 0.001 0.000 0.287 266 A C 0.838 178.433 177.584 0.017 0.000 1.181 266 A CA -0.642 51.405 52.037 0.017 0.000 0.831 266 A CB 0.451 19.444 19.000 -0.013 0.000 1.102 266 A HN 0.817 nan 8.150 nan 0.000 0.513 267 E N 1.660 121.877 120.200 0.028 0.000 2.002 267 E HA -0.196 4.155 4.350 0.001 0.000 0.205 267 E C 1.271 177.875 176.600 0.006 0.000 1.020 267 E CA 1.324 57.735 56.400 0.018 0.000 0.856 267 E CB -0.331 29.380 29.700 0.019 0.000 0.788 267 E HN 0.811 nan 8.360 nan 0.000 0.477 268 E N 1.254 121.457 120.200 0.005 0.000 2.223 268 E HA -0.057 4.293 4.350 0.001 0.000 0.267 268 E C 0.751 177.345 176.600 -0.010 0.000 0.857 268 E CA 0.796 57.194 56.400 -0.003 0.000 1.467 268 E CB -0.088 29.611 29.700 -0.001 0.000 0.965 268 E HN 0.203 nan 8.360 nan 0.000 0.591 269 E N -0.395 119.796 120.200 -0.014 0.000 2.390 269 E HA 0.387 4.738 4.350 0.001 0.000 0.249 269 E C -0.166 176.416 176.600 -0.030 0.000 0.981 269 E CA -0.838 55.547 56.400 -0.025 0.000 0.860 269 E CB 1.127 30.810 29.700 -0.029 0.000 1.278 269 E HN 0.179 nan 8.360 nan 0.000 0.416 270 I N 1.955 122.499 120.570 -0.043 0.000 2.587 270 I HA -0.004 4.167 4.170 0.001 0.000 0.284 270 I C -0.609 175.486 176.117 -0.036 0.000 1.134 270 I CA 0.115 61.386 61.300 -0.048 0.000 1.410 270 I CB 0.218 38.175 38.000 -0.071 0.000 1.392 270 I HN 0.054 nan 8.210 nan 0.000 0.545 271 V N 7.980 127.876 119.914 -0.030 0.000 2.555 271 V HA 0.480 4.601 4.120 0.001 0.000 0.302 271 V C -0.038 176.066 176.094 0.017 0.000 1.038 271 V CA -0.702 61.589 62.300 -0.015 0.000 0.887 271 V CB 1.922 33.723 31.823 -0.037 0.000 0.991 271 V HN 0.549 nan 8.190 nan 0.000 0.434 272 I N 2.042 122.665 120.570 0.088 0.000 2.436 272 I HA 0.828 4.999 4.170 0.001 0.000 0.289 272 I C -0.521 175.817 176.117 0.368 0.000 1.010 272 I CA -0.756 60.668 61.300 0.206 0.000 1.098 272 I CB 1.802 39.970 38.000 0.280 0.000 1.266 272 I HN 0.477 nan 8.210 nan 0.000 0.434 273 R N 3.621 124.299 120.500 0.297 0.000 2.787 273 R HA 0.803 5.143 4.340 0.001 0.000 0.271 273 R C -0.752 175.633 176.300 0.142 0.000 0.993 273 R CA -0.858 55.456 56.100 0.356 0.000 0.993 273 R CB 1.989 32.477 30.300 0.312 0.000 1.155 273 R HN 0.752 nan 8.270 nan 0.000 0.486 274 S N -0.478 115.057 115.700 -0.275 0.000 2.548 274 S HA 0.071 4.541 4.470 0.001 0.000 0.278 274 S C 0.033 173.797 174.600 -1.393 0.000 1.150 274 S CA -0.724 56.836 58.200 -1.067 0.000 0.907 274 S CB 1.485 63.488 63.200 -1.995 0.000 1.108 274 S HN 0.828 nan 8.310 nan 0.000 0.459 275 E N 2.379 121.305 120.200 -2.124 0.000 2.333 275 E HA -0.082 4.269 4.350 0.001 0.000 0.198 275 E C 0.069 176.196 176.600 -0.787 0.000 1.007 275 E CA 0.626 55.963 56.400 -1.771 0.000 0.845 275 E CB 0.108 29.031 29.700 -1.295 0.000 0.766 275 E HN 0.493 nan 8.360 nan 0.000 0.507 276 N N -1.028 117.289 118.700 -0.639 0.000 3.987 276 N HA -0.046 4.695 4.740 0.001 0.000 0.170 276 N C -0.584 174.807 175.510 -0.199 0.000 1.436 276 N CA -0.182 52.687 53.050 -0.301 0.000 0.843 276 N CB -0.689 37.674 38.487 -0.206 0.000 1.734 276 N HN -0.081 nan 8.380 nan 0.000 0.746 277 F N 0.736 120.621 119.950 -0.110 0.000 2.236 277 F HA -0.127 4.400 4.527 0.001 0.000 0.302 277 F C 2.387 178.268 175.800 0.135 0.000 1.073 277 F CA 1.462 59.472 58.000 0.016 0.000 1.336 277 F CB -0.179 38.669 39.000 -0.253 0.000 1.040 277 F HN 0.341 nan 8.300 nan 0.000 0.507 278 T N -1.204 113.469 114.554 0.197 0.000 2.833 278 T HA -0.204 4.147 4.350 0.001 0.000 0.269 278 T C 0.930 175.695 174.700 0.107 0.000 1.054 278 T CA 0.935 63.129 62.100 0.156 0.000 1.135 278 T CB -0.477 68.433 68.868 0.070 0.000 0.869 278 T HN 0.013 nan 8.240 nan 0.000 0.466 279 N N 2.838 121.564 118.700 0.043 0.000 2.406 279 N HA 0.048 4.788 4.740 0.001 0.000 0.251 279 N C 0.666 176.172 175.510 -0.007 0.000 1.069 279 N CA -0.463 52.585 53.050 -0.003 0.000 0.947 279 N CB 0.332 38.789 38.487 -0.050 0.000 1.111 279 N HN 0.169 nan 8.380 nan 0.000 0.497 280 N N 3.003 121.695 118.700 -0.013 0.000 2.627 280 N HA -0.090 4.651 4.740 0.001 0.000 0.196 280 N C 0.510 175.984 175.510 -0.060 0.000 1.268 280 N CA 0.521 53.539 53.050 -0.053 0.000 0.904 280 N CB -0.026 38.413 38.487 -0.080 0.000 1.016 280 N HN 0.444 nan 8.380 nan 0.000 0.448 281 A N -0.070 122.719 122.820 -0.051 0.000 2.108 281 A HA 0.123 4.443 4.320 0.001 0.000 0.206 281 A C 0.641 178.190 177.584 -0.058 0.000 1.212 281 A CA -0.021 51.986 52.037 -0.050 0.000 0.843 281 A CB 0.224 19.198 19.000 -0.043 0.000 0.902 281 A HN 0.051 nan 8.150 nan 0.000 0.477 282 K N 2.110 122.459 120.400 -0.086 0.000 2.297 282 K HA 0.306 4.626 4.320 0.001 0.000 0.286 282 K C -0.437 176.099 176.600 -0.106 0.000 1.053 282 K CA -0.002 56.208 56.287 -0.127 0.000 0.940 282 K CB 0.268 32.625 32.500 -0.238 0.000 1.019 282 K HN 0.170 nan 8.250 nan 0.000 0.475 283 T N 3.138 117.659 114.554 -0.055 0.000 2.946 283 T HA 0.119 4.469 4.350 0.001 0.000 0.311 283 T C 0.850 175.552 174.700 0.002 0.000 1.063 283 T CA 0.067 62.171 62.100 0.006 0.000 1.139 283 T CB 0.273 69.173 68.868 0.053 0.000 0.994 283 T HN 0.317 nan 8.240 nan 0.000 0.547 284 I N 3.662 124.277 120.570 0.075 0.000 2.312 284 I HA 0.336 4.506 4.170 0.001 0.000 0.290 284 I C 0.015 176.233 176.117 0.168 0.000 1.008 284 I CA -0.528 60.840 61.300 0.112 0.000 1.226 284 I CB 0.951 39.125 38.000 0.290 0.000 1.371 284 I HN 0.462 nan 8.210 nan 0.000 0.468 285 I N 7.275 127.957 120.570 0.186 0.000 2.297 285 I HA 0.232 4.402 4.170 0.001 0.000 0.291 285 I C -0.026 176.164 176.117 0.121 0.000 1.033 285 I CA -0.549 60.836 61.300 0.141 0.000 1.253 285 I CB 1.132 39.201 38.000 0.114 0.000 1.396 285 I HN 0.216 nan 8.210 nan 0.000 0.476 286 V N 6.529 126.505 119.914 0.103 0.000 2.644 286 V HA 0.261 4.381 4.120 0.001 0.000 0.295 286 V C 0.050 176.157 176.094 0.021 0.000 1.053 286 V CA -0.451 61.893 62.300 0.074 0.000 0.987 286 V CB 1.548 33.410 31.823 0.065 0.000 1.006 286 V HN 0.701 nan 8.190 nan 0.000 0.472 287 Q N 3.290 123.084 119.800 -0.010 0.000 2.309 287 Q HA 0.523 4.863 4.340 0.001 0.000 0.270 287 Q C -1.412 174.567 176.000 -0.034 0.000 1.023 287 Q CA -0.549 55.233 55.803 -0.035 0.000 0.758 287 Q CB 1.773 30.454 28.738 -0.095 0.000 1.247 287 Q HN 0.660 nan 8.270 nan 0.000 0.455 288 L N 3.137 124.345 121.223 -0.026 0.000 2.371 288 L HA 0.221 4.561 4.340 0.001 0.000 0.272 288 L C 1.085 177.939 176.870 -0.026 0.000 1.124 288 L CA -0.372 54.445 54.840 -0.038 0.000 0.816 288 L CB 0.611 42.649 42.059 -0.034 0.000 1.129 288 L HN 0.725 nan 8.230 nan 0.000 0.448 289 N N 0.519 119.198 118.700 -0.034 0.000 2.373 289 N HA -0.033 4.707 4.740 0.001 0.000 0.181 289 N C -0.016 175.483 175.510 -0.018 0.000 1.082 289 N CA 0.111 53.148 53.050 -0.021 0.000 0.885 289 N CB 0.352 38.824 38.487 -0.025 0.000 0.977 289 N HN 0.610 nan 8.380 nan 0.000 0.462 290 E N 1.151 121.334 120.200 -0.028 0.000 2.343 290 E HA 0.187 4.537 4.350 0.001 0.000 0.260 290 E C -0.944 175.646 176.600 -0.017 0.000 0.908 290 E CA -0.447 55.940 56.400 -0.022 0.000 0.814 290 E CB 1.053 30.734 29.700 -0.031 0.000 1.302 290 E HN 0.262 nan 8.360 nan 0.000 0.408 291 S N 1.475 117.174 115.700 -0.002 0.000 2.569 291 S HA 0.166 4.636 4.470 0.001 0.000 0.274 291 S C 0.191 174.800 174.600 0.015 0.000 1.353 291 S CA -0.542 57.662 58.200 0.008 0.000 1.023 291 S CB 1.245 64.449 63.200 0.006 0.000 0.876 291 S HN 0.249 nan 8.310 nan 0.000 0.540 292 V N 2.867 122.803 119.914 0.037 0.000 2.305 292 V HA 0.235 4.356 4.120 0.001 0.000 0.275 292 V C -0.081 176.021 176.094 0.013 0.000 1.020 292 V CA -0.901 61.433 62.300 0.057 0.000 0.811 292 V CB 1.022 32.948 31.823 0.172 0.000 1.031 292 V HN 0.872 nan 8.190 nan 0.000 0.439 293 V N 5.927 125.837 119.914 -0.006 0.000 2.790 293 V HA 0.002 4.122 4.120 0.001 0.000 0.304 293 V C 0.154 176.214 176.094 -0.056 0.000 1.142 293 V CA 0.920 63.200 62.300 -0.033 0.000 1.282 293 V CB 0.587 32.395 31.823 -0.025 0.000 0.877 293 V HN 0.748 nan 8.190 nan 0.000 0.504 294 I N 4.414 124.929 120.570 -0.092 0.000 2.500 294 I HA 0.461 4.631 4.170 0.001 0.000 0.286 294 I C -0.862 175.182 176.117 -0.121 0.000 1.063 294 I CA -0.590 60.639 61.300 -0.120 0.000 1.062 294 I CB 1.622 39.512 38.000 -0.183 0.000 1.223 294 I HN 0.615 nan 8.210 nan 0.000 0.435 295 N N 6.962 125.611 118.700 -0.085 0.000 2.485 295 N HA 0.391 5.132 4.740 0.001 0.000 0.243 295 N C -1.200 174.255 175.510 -0.091 0.000 0.987 295 N CA -0.212 52.787 53.050 -0.085 0.000 0.940 295 N CB 1.174 39.632 38.487 -0.048 0.000 1.122 295 N HN 0.411 nan 8.380 nan 0.000 0.509 296 c N 0.665 119.188 118.600 -0.128 0.000 2.366 296 c HA 0.777 5.347 4.570 0.001 0.000 0.345 296 c C 0.829 174.868 174.090 -0.085 0.000 1.209 296 c CA -0.591 55.682 56.329 -0.094 0.000 2.050 296 c CB 1.243 43.700 42.510 -0.088 0.000 2.359 296 c HN 0.623 nan 8.230 nan 0.000 0.527 297 T N -0.003 114.574 114.554 0.039 0.000 2.912 297 T HA 0.517 4.868 4.350 0.001 0.000 0.299 297 T C 0.993 175.927 174.700 0.391 0.000 1.052 297 T CA 0.266 62.438 62.100 0.120 0.000 0.996 297 T CB 1.362 70.193 68.868 -0.062 0.000 1.070 297 T HN 0.880 nan 8.240 nan 0.000 0.465 298 G N 2.047 111.077 108.800 0.384 0.000 2.586 298 G HA2 0.306 4.266 3.960 0.001 0.000 0.215 298 G HA3 0.306 4.266 3.960 0.001 0.000 0.215 298 G C 0.843 175.771 174.900 0.046 0.000 1.128 298 G CA 0.569 45.784 45.100 0.191 0.000 0.774 298 G HN 1.055 nan 8.290 nan 0.000 0.543 330 H N -2.139 117.034 119.070 0.171 0.000 2.904 330 H HA 0.593 5.149 4.556 0.001 0.000 0.290 330 H C -1.685 173.758 175.328 0.192 0.000 1.437 330 H CA -0.477 55.672 56.048 0.167 0.000 1.147 330 H CB 0.940 30.764 29.762 0.102 0.000 1.824 330 H HN 0.195 nan 8.280 nan 0.000 0.505 331 c N 0.917 119.642 118.600 0.207 0.000 2.802 331 c HA 0.547 5.117 4.570 0.001 0.000 0.307 331 c C -0.394 173.806 174.090 0.183 0.000 1.222 331 c CA -0.811 55.581 56.329 0.106 0.000 1.580 331 c CB 1.472 44.045 42.510 0.105 0.000 2.119 331 c HN 0.683 nan 8.230 nan 0.000 0.479 332 N N 1.342 120.101 118.700 0.099 0.000 2.342 332 N HA 0.745 5.485 4.740 0.001 0.000 0.293 332 N C -1.363 174.145 175.510 -0.003 0.000 1.026 332 N CA -0.355 52.744 53.050 0.082 0.000 0.857 332 N CB 2.073 40.624 38.487 0.106 0.000 1.256 332 N HN 0.574 nan 8.380 nan 0.000 0.484 333 L N 0.569 121.773 121.223 -0.032 0.000 2.354 333 L HA 0.458 4.799 4.340 0.001 0.000 0.264 333 L C 0.085 176.946 176.870 -0.014 0.000 1.008 333 L CA -0.548 54.249 54.840 -0.072 0.000 0.819 333 L CB 2.015 43.949 42.059 -0.208 0.000 1.339 333 L HN 0.444 nan 8.230 nan 0.000 0.420 334 S N 2.466 118.177 115.700 0.018 0.000 2.430 334 S HA 0.132 4.602 4.470 0.001 0.000 0.282 334 S C 1.142 175.796 174.600 0.090 0.000 1.186 334 S CA -0.079 58.149 58.200 0.048 0.000 1.060 334 S CB 0.078 63.306 63.200 0.047 0.000 0.966 334 S HN 0.749 nan 8.310 nan 0.000 0.501 335 K N 3.568 124.015 120.400 0.078 0.000 2.211 335 K HA -0.122 4.199 4.320 0.001 0.000 0.204 335 K C 1.557 178.224 176.600 0.112 0.000 1.047 335 K CA 1.997 58.350 56.287 0.110 0.000 0.935 335 K CB -0.309 32.239 32.500 0.081 0.000 0.728 335 K HN 0.734 nan 8.250 nan 0.000 0.452 336 T N 0.972 115.571 114.554 0.075 0.000 2.612 336 T HA -0.146 4.205 4.350 0.001 0.000 0.259 336 T C 1.770 176.491 174.700 0.036 0.000 1.065 336 T CA 1.356 63.484 62.100 0.048 0.000 1.167 336 T CB -0.341 68.546 68.868 0.033 0.000 0.863 336 T HN 0.353 nan 8.240 nan 0.000 0.407 337 Q N -0.197 119.631 119.800 0.047 0.000 2.112 337 Q HA -0.154 4.187 4.340 0.001 0.000 0.206 337 Q C 2.169 178.184 176.000 0.025 0.000 0.987 337 Q CA 1.468 57.290 55.803 0.031 0.000 0.858 337 Q CB -0.245 28.525 28.738 0.054 0.000 0.905 337 Q HN 0.629 nan 8.270 nan 0.000 0.420 338 W N 1.356 122.592 121.300 -0.107 0.000 2.425 338 W HA -0.139 4.521 4.660 0.001 0.000 0.277 338 W C 1.663 178.074 176.519 -0.180 0.000 1.231 338 W CA 0.893 58.141 57.345 -0.161 0.000 1.248 338 W CB 0.250 29.612 29.460 -0.162 0.000 1.117 338 W HN 0.208 nan 8.180 nan 0.000 0.568 339 E N 0.554 120.691 120.200 -0.105 0.000 2.047 339 E HA -0.184 4.167 4.350 0.001 0.000 0.191 339 E C 1.657 178.091 176.600 -0.277 0.000 0.987 339 E CA 1.251 57.563 56.400 -0.147 0.000 0.799 339 E CB -0.647 29.067 29.700 0.024 0.000 0.752 339 E HN 0.512 nan 8.360 nan 0.000 0.449 340 N N -0.404 118.175 118.700 -0.200 0.000 2.043 340 N HA -0.135 4.605 4.740 0.001 0.000 0.193 340 N C 1.846 177.153 175.510 -0.337 0.000 1.037 340 N CA 1.855 54.783 53.050 -0.203 0.000 0.851 340 N CB -0.202 38.209 38.487 -0.128 0.000 1.027 340 N HN 0.083 nan 8.380 nan 0.000 0.422 341 T N 1.946 116.240 114.554 -0.433 0.000 2.665 341 T HA -0.143 4.207 4.350 0.001 0.000 0.268 341 T C 1.977 176.245 174.700 -0.721 0.000 1.035 341 T CA 0.971 62.731 62.100 -0.566 0.000 1.151 341 T CB -0.433 67.999 68.868 -0.728 0.000 0.862 341 T HN 0.177 nan 8.240 nan 0.000 0.438 342 L N 0.493 121.124 121.223 -0.987 0.000 2.191 342 L HA -0.105 4.236 4.340 0.001 0.000 0.212 342 L C 2.689 179.041 176.870 -0.864 0.000 1.103 342 L CA 1.252 55.478 54.840 -1.022 0.000 0.769 342 L CB -0.522 40.784 42.059 -1.255 0.000 0.908 342 L HN 0.405 nan 8.230 nan 0.000 0.438 343 E N -0.101 119.694 120.200 -0.675 0.000 2.021 343 E HA -0.191 4.159 4.350 0.001 0.000 0.189 343 E C 1.767 178.190 176.600 -0.295 0.000 0.980 343 E CA 0.727 56.861 56.400 -0.444 0.000 0.803 343 E CB -0.089 29.475 29.700 -0.227 0.000 0.766 343 E HN 0.529 nan 8.360 nan 0.000 0.449 344 Q N 0.125 119.769 119.800 -0.260 0.000 2.547 344 Q HA 0.014 4.355 4.340 0.001 0.000 0.217 344 Q C 1.408 177.295 176.000 -0.189 0.000 0.978 344 Q CA 0.425 56.116 55.803 -0.187 0.000 0.962 344 Q CB 0.164 28.804 28.738 -0.163 0.000 0.990 344 Q HN 0.355 nan 8.270 nan 0.000 0.538 345 I N -1.640 118.789 120.570 -0.236 0.000 4.033 345 I HA 0.054 4.224 4.170 0.001 0.000 0.296 345 I C 1.828 177.857 176.117 -0.146 0.000 1.210 345 I CA 0.280 61.475 61.300 -0.175 0.000 1.341 345 I CB 0.094 37.964 38.000 -0.217 0.000 1.369 345 I HN 0.072 nan 8.210 nan 0.000 0.453 346 A N 0.724 123.417 122.820 -0.212 0.000 2.070 346 A HA -0.136 4.184 4.320 0.001 0.000 0.220 346 A C 2.175 179.673 177.584 -0.144 0.000 1.159 346 A CA 1.394 53.287 52.037 -0.240 0.000 0.656 346 A CB -0.568 18.193 19.000 -0.399 0.000 0.800 346 A HN 0.461 nan 8.150 nan 0.000 0.453 347 I N -1.687 118.811 120.570 -0.120 0.000 2.852 347 I HA -0.052 4.119 4.170 0.001 0.000 0.264 347 I C 1.838 177.912 176.117 -0.072 0.000 1.179 347 I CA 0.769 62.026 61.300 -0.071 0.000 1.480 347 I CB 0.117 38.079 38.000 -0.063 0.000 1.111 347 I HN 0.037 nan 8.210 nan 0.000 0.441 348 K N 0.390 120.738 120.400 -0.088 0.000 2.305 348 K HA 0.060 4.381 4.320 0.001 0.000 0.199 348 K C 1.912 178.469 176.600 -0.072 0.000 1.047 348 K CA 0.758 56.999 56.287 -0.076 0.000 0.976 348 K CB 0.022 32.483 32.500 -0.066 0.000 0.765 348 K HN 0.350 nan 8.250 nan 0.000 0.474 349 L N 1.204 122.376 121.223 -0.085 0.000 2.007 349 L HA -0.174 4.167 4.340 0.001 0.000 0.205 349 L C 2.296 179.236 176.870 0.118 0.000 1.073 349 L CA 1.442 56.263 54.840 -0.032 0.000 0.744 349 L CB -0.501 41.315 42.059 -0.406 0.000 0.898 349 L HN 0.141 nan 8.230 nan 0.000 0.435 350 K N 0.103 120.526 120.400 0.040 0.000 2.281 350 K HA -0.219 4.101 4.320 0.001 0.000 0.203 350 K C 1.536 178.146 176.600 0.017 0.000 1.046 350 K CA 1.317 57.651 56.287 0.079 0.000 0.938 350 K CB -0.359 32.162 32.500 0.036 0.000 0.737 350 K HN 0.297 nan 8.250 nan 0.000 0.458 351 E N 0.616 120.792 120.200 -0.040 0.000 2.382 351 E HA -0.085 4.266 4.350 0.001 0.000 0.190 351 E C 0.868 177.365 176.600 -0.171 0.000 1.125 351 E CA 0.091 56.440 56.400 -0.085 0.000 0.929 351 E CB 0.297 29.947 29.700 -0.083 0.000 1.053 351 E HN 0.313 nan 8.360 nan 0.000 0.475 352 Q N -1.496 118.173 119.800 -0.220 0.000 2.010 352 Q HA 0.064 4.405 4.340 0.001 0.000 0.215 352 Q C 0.425 176.069 176.000 -0.593 0.000 0.697 352 Q CA 0.091 55.589 55.803 -0.509 0.000 0.855 352 Q CB 0.296 28.531 28.738 -0.839 0.000 1.235 352 Q HN 0.288 nan 8.270 nan 0.000 0.442 353 F N 0.088 119.990 119.950 -0.080 0.000 2.706 353 F HA 0.499 5.026 4.527 0.001 0.000 0.308 353 F C 0.794 176.594 175.800 -0.001 0.000 1.095 353 F CA 0.654 58.655 58.000 0.001 0.000 1.244 353 F CB 1.849 40.911 39.000 0.105 0.000 1.063 353 F HN 0.061 nan 8.300 nan 0.000 0.582 354 G N 1.113 109.975 108.800 0.104 0.000 3.088 354 G HA2 -0.187 3.773 3.960 0.001 0.000 0.620 354 G HA3 -0.187 3.773 3.960 0.001 0.000 0.620 354 G C -0.131 174.801 174.900 0.054 0.000 1.375 354 G CA -0.396 44.742 45.100 0.064 0.000 1.016 354 G HN 0.192 nan 8.290 nan 0.000 0.590 355 N N 1.127 119.840 118.700 0.022 0.000 2.104 355 N HA -0.131 4.609 4.740 0.001 0.000 0.190 355 N C 1.132 176.655 175.510 0.022 0.000 1.024 355 N CA 0.986 54.046 53.050 0.016 0.000 0.853 355 N CB -0.043 38.445 38.487 0.002 0.000 1.008 355 N HN 0.445 nan 8.380 nan 0.000 0.424 356 N N 1.341 120.054 118.700 0.021 0.000 2.906 356 N HA 0.030 4.771 4.740 0.001 0.000 0.282 356 N C -1.068 174.458 175.510 0.027 0.000 1.293 356 N CA 0.612 53.674 53.050 0.019 0.000 1.059 356 N CB 0.388 38.884 38.487 0.014 0.000 1.388 356 N HN 0.279 nan 8.380 nan 0.000 0.533 357 K N -0.405 120.017 120.400 0.037 0.000 2.427 357 K HA 0.312 4.632 4.320 0.001 0.000 0.252 357 K C -0.804 175.817 176.600 0.035 0.000 0.931 357 K CA -0.506 55.808 56.287 0.045 0.000 0.793 357 K CB 1.675 34.224 32.500 0.081 0.000 1.211 357 K HN -0.112 nan 8.250 nan 0.000 0.426 358 T N 3.503 118.070 114.554 0.021 0.000 2.832 358 T HA 0.298 4.648 4.350 0.001 0.000 0.296 358 T C -0.161 174.548 174.700 0.015 0.000 0.968 358 T CA -0.272 61.832 62.100 0.007 0.000 1.107 358 T CB 0.236 69.094 68.868 -0.017 0.000 0.916 358 T HN 0.225 nan 8.240 nan 0.000 0.517 359 I N 4.050 124.633 120.570 0.022 0.000 2.336 359 I HA 0.472 4.642 4.170 0.001 0.000 0.292 359 I C -0.009 176.115 176.117 0.012 0.000 0.991 359 I CA -0.593 60.706 61.300 -0.002 0.000 1.227 359 I CB 0.912 38.875 38.000 -0.062 0.000 1.366 359 I HN 0.565 nan 8.210 nan 0.000 0.466 360 I N 5.599 126.137 120.570 -0.052 0.000 2.828 360 I HA 0.437 4.607 4.170 0.001 0.000 0.302 360 I C -1.176 174.917 176.117 -0.039 0.000 1.101 360 I CA -0.698 60.597 61.300 -0.009 0.000 1.031 360 I CB 2.277 40.287 38.000 0.017 0.000 1.231 360 I HN 0.260 nan 8.210 nan 0.000 0.427 361 F N 2.984 123.173 119.950 0.398 0.000 2.477 361 F HA 0.449 4.976 4.527 0.001 0.000 0.335 361 F C 0.055 176.052 175.800 0.327 0.000 1.130 361 F CA -0.505 57.738 58.000 0.405 0.000 0.948 361 F CB 1.508 40.785 39.000 0.461 0.000 1.154 361 F HN 0.387 nan 8.300 nan 0.000 0.439 362 N N 3.910 122.895 118.700 0.476 0.000 2.328 362 N HA 0.486 5.227 4.740 0.001 0.000 0.299 362 N C -2.743 172.940 175.510 0.288 0.000 1.179 362 N CA -1.912 51.327 53.050 0.316 0.000 0.793 362 N CB 2.423 41.023 38.487 0.188 0.000 1.366 362 N HN 0.171 nan 8.380 nan 0.000 0.493 363 P HA -0.018 nan 4.420 nan 0.000 0.274 363 P C -0.327 177.010 177.300 0.060 0.000 1.260 363 P CA -0.256 62.932 63.100 0.148 0.000 0.793 363 P CB 0.409 32.195 31.700 0.143 0.000 1.048 364 S N -0.160 115.539 115.700 -0.001 0.000 2.561 364 S HA -0.039 4.431 4.470 0.001 0.000 0.294 364 S C 1.303 175.912 174.600 0.015 0.000 1.294 364 S CA 0.289 58.480 58.200 -0.015 0.000 1.055 364 S CB -0.418 62.772 63.200 -0.016 0.000 0.819 364 S HN 0.332 nan 8.310 nan 0.000 0.503 365 S N 3.044 118.748 115.700 0.008 0.000 2.377 365 S HA 0.351 4.822 4.470 0.001 0.000 0.223 365 S C 0.958 175.566 174.600 0.013 0.000 1.030 365 S CA 0.587 58.794 58.200 0.011 0.000 0.970 365 S CB -0.401 62.800 63.200 0.000 0.000 0.830 365 S HN 1.191 nan 8.310 nan 0.000 0.473 366 G N -1.557 107.250 108.800 0.010 0.000 2.321 366 G HA2 0.524 4.485 3.960 0.001 0.000 0.296 366 G HA3 0.524 4.485 3.960 0.001 0.000 0.296 366 G C -0.455 174.454 174.900 0.014 0.000 1.287 366 G CA 0.039 45.148 45.100 0.014 0.000 0.846 366 G HN 0.939 nan 8.290 nan 0.000 0.508 367 G N -0.992 107.818 108.800 0.018 0.000 2.352 367 G HA2 0.322 4.282 3.960 0.001 0.000 0.324 367 G HA3 0.322 4.282 3.960 0.001 0.000 0.324 367 G C -1.236 173.682 174.900 0.031 0.000 1.249 367 G CA 0.065 45.178 45.100 0.020 0.000 1.053 367 G HN 0.930 nan 8.290 nan 0.000 0.492 368 D N 1.315 121.739 120.400 0.039 0.000 2.399 368 D HA 0.363 5.003 4.640 0.001 0.000 0.241 368 D C -1.114 175.237 176.300 0.084 0.000 1.133 368 D CA -0.872 53.161 54.000 0.055 0.000 0.890 368 D CB 1.213 42.051 40.800 0.062 0.000 1.201 368 D HN 0.023 nan 8.370 nan 0.000 0.432 369 P HA -0.162 nan 4.420 nan 0.000 0.217 369 P C 0.778 178.243 177.300 0.275 0.000 1.151 369 P CA 1.285 64.482 63.100 0.163 0.000 0.849 369 P CB 0.334 32.089 31.700 0.092 0.000 0.787 370 E N -1.533 118.835 120.200 0.281 0.000 2.265 370 E HA -0.113 4.237 4.350 0.001 0.000 0.196 370 E C 1.618 178.254 176.600 0.060 0.000 0.996 370 E CA 0.847 57.345 56.400 0.163 0.000 0.832 370 E CB -0.440 29.349 29.700 0.149 0.000 0.756 370 E HN 0.255 nan 8.360 nan 0.000 0.491 371 I N -0.983 119.629 120.570 0.070 0.000 3.172 371 I HA -0.031 4.139 4.170 0.001 0.000 0.278 371 I C 1.927 178.058 176.117 0.024 0.000 1.174 371 I CA 0.411 61.731 61.300 0.032 0.000 1.445 371 I CB -0.748 37.267 38.000 0.025 0.000 1.175 371 I HN -0.051 nan 8.210 nan 0.000 0.447 372 V N 1.237 121.179 119.914 0.046 0.000 2.490 372 V HA -0.151 3.970 4.120 0.001 0.000 0.250 372 V C 1.462 177.588 176.094 0.053 0.000 1.061 372 V CA 1.907 64.231 62.300 0.040 0.000 1.064 372 V CB -1.136 30.720 31.823 0.056 0.000 0.670 372 V HN 0.618 nan 8.190 nan 0.000 0.461 373 T N -2.777 111.833 114.554 0.093 0.000 2.905 373 T HA 0.432 4.782 4.350 0.001 0.000 0.283 373 T C -0.338 174.446 174.700 0.140 0.000 1.031 373 T CA -0.585 61.593 62.100 0.129 0.000 1.002 373 T CB 1.567 70.541 68.868 0.177 0.000 1.200 373 T HN 0.302 nan 8.240 nan 0.000 0.560 374 H N 0.622 119.749 119.070 0.095 0.000 2.908 374 H HA 0.599 5.155 4.556 0.001 0.000 0.269 374 H C 0.009 175.434 175.328 0.161 0.000 1.303 374 H CA -0.251 55.873 56.048 0.127 0.000 1.341 374 H CB -0.274 29.592 29.762 0.173 0.000 1.519 374 H HN 0.620 nan 8.280 nan 0.000 0.505 375 S N 4.321 119.914 115.700 -0.178 0.000 2.672 375 S HA 0.748 5.219 4.470 0.001 0.000 0.276 375 S C -1.079 173.351 174.600 -0.282 0.000 1.207 375 S CA -0.057 57.846 58.200 -0.495 0.000 1.002 375 S CB 0.178 62.959 63.200 -0.698 0.000 0.998 375 S HN 0.631 nan 8.310 nan 0.000 0.542 376 F N -0.195 119.547 119.950 -0.346 0.000 2.985 376 F HA 0.409 4.936 4.527 0.001 0.000 0.332 376 F C -1.412 174.323 175.800 -0.109 0.000 1.126 376 F CA -1.255 56.620 58.000 -0.209 0.000 0.884 376 F CB 0.532 39.367 39.000 -0.275 0.000 1.361 376 F HN 0.480 nan 8.300 nan 0.000 0.450 377 N N 1.010 119.771 118.700 0.101 0.000 2.408 377 N HA 0.503 5.244 4.740 0.001 0.000 0.280 377 N C -1.895 173.661 175.510 0.076 0.000 1.002 377 N CA -0.136 52.860 53.050 -0.091 0.000 0.907 377 N CB 1.992 40.316 38.487 -0.271 0.000 1.161 377 N HN 0.930 nan 8.380 nan 0.000 0.488 378 c N 2.740 121.337 118.600 -0.005 0.000 2.364 378 c HA 0.635 5.206 4.570 0.001 0.000 0.324 378 c C 1.242 175.347 174.090 0.025 0.000 1.234 378 c CA 0.547 56.849 56.329 -0.045 0.000 1.417 378 c CB -0.624 41.669 42.510 -0.362 0.000 2.101 378 c HN 0.944 nan 8.230 nan 0.000 0.466 379 G N 3.884 112.685 108.800 0.003 0.000 2.203 379 G HA2 0.087 4.047 3.960 0.001 0.000 0.263 379 G HA3 0.087 4.047 3.960 0.001 0.000 0.263 379 G C 1.273 176.185 174.900 0.021 0.000 1.012 379 G CA 1.252 46.364 45.100 0.020 0.000 0.749 379 G HN 2.712 nan 8.290 nan 0.000 0.512 380 G N -1.802 106.982 108.800 -0.027 0.000 2.179 380 G HA2 -0.208 3.752 3.960 0.001 0.000 0.260 380 G HA3 -0.208 3.752 3.960 0.001 0.000 0.260 380 G C 0.030 174.787 174.900 -0.239 0.000 0.977 380 G CA 0.774 45.783 45.100 -0.152 0.000 0.641 380 G HN 0.976 nan 8.290 nan 0.000 0.533 381 E N -0.005 120.143 120.200 -0.087 0.000 2.174 381 E HA 0.513 4.863 4.350 0.001 0.000 0.282 381 E C -0.272 176.321 176.600 -0.013 0.000 0.992 381 E CA -0.941 55.469 56.400 0.016 0.000 0.803 381 E CB 0.452 30.263 29.700 0.185 0.000 1.090 381 E HN 0.187 nan 8.360 nan 0.000 0.396 382 F N 3.145 123.105 119.950 0.017 0.000 2.494 382 F HA 0.150 4.678 4.527 0.001 0.000 0.351 382 F C 0.404 176.217 175.800 0.021 0.000 1.205 382 F CA -0.248 57.766 58.000 0.024 0.000 1.125 382 F CB -0.190 38.876 39.000 0.111 0.000 1.268 382 F HN 0.294 nan 8.300 nan 0.000 0.593 383 F N 2.590 122.274 119.950 -0.444 0.000 2.429 383 F HA 0.248 4.776 4.527 0.001 0.000 0.348 383 F C -0.327 175.097 175.800 -0.628 0.000 1.109 383 F CA -0.653 57.009 58.000 -0.564 0.000 1.232 383 F CB 0.369 38.675 39.000 -1.158 0.000 1.157 383 F HN 0.226 nan 8.300 nan 0.000 0.564 384 Y N 1.730 121.931 120.300 -0.165 0.000 2.488 384 Y HA 0.357 4.907 4.550 0.001 0.000 0.330 384 Y C -0.565 175.349 175.900 0.023 0.000 1.013 384 Y CA -1.104 56.952 58.100 -0.074 0.000 1.304 384 Y CB 1.091 39.521 38.460 -0.050 0.000 1.098 384 Y HN 0.429 nan 8.280 nan 0.000 0.498 385 c N 2.488 121.196 118.600 0.180 0.000 2.307 385 c HA 0.283 4.853 4.570 0.001 0.000 0.340 385 c C 0.680 174.909 174.090 0.231 0.000 1.275 385 c CA -1.101 55.379 56.329 0.253 0.000 1.811 385 c CB -0.121 42.614 42.510 0.376 0.000 2.372 385 c HN 0.760 nan 8.230 nan 0.000 0.531 386 N N 1.967 120.780 118.700 0.188 0.000 2.416 386 N HA 0.021 4.762 4.740 0.001 0.000 0.265 386 N C 0.736 176.350 175.510 0.174 0.000 1.195 386 N CA 0.096 53.244 53.050 0.163 0.000 0.943 386 N CB 0.658 39.221 38.487 0.127 0.000 1.115 386 N HN 0.761 nan 8.380 nan 0.000 0.481 387 S N 1.459 117.283 115.700 0.206 0.000 2.667 387 S HA 0.073 4.543 4.470 0.001 0.000 0.251 387 S C 1.032 175.824 174.600 0.320 0.000 1.075 387 S CA -0.541 57.817 58.200 0.263 0.000 1.130 387 S CB -0.171 63.257 63.200 0.381 0.000 0.795 387 S HN 0.491 nan 8.310 nan 0.000 0.462 388 T N 2.598 117.279 114.554 0.213 0.000 2.770 388 T HA -0.082 4.269 4.350 0.001 0.000 0.263 388 T C 1.751 176.573 174.700 0.204 0.000 1.039 388 T CA 1.311 63.540 62.100 0.215 0.000 1.142 388 T CB -0.255 68.703 68.868 0.150 0.000 0.868 388 T HN 0.566 nan 8.240 nan 0.000 0.435 389 Q N 0.415 120.294 119.800 0.131 0.000 2.364 389 Q HA 0.087 4.427 4.340 0.001 0.000 0.209 389 Q C 1.959 178.005 176.000 0.076 0.000 0.977 389 Q CA 0.765 56.629 55.803 0.100 0.000 0.885 389 Q CB -0.233 28.537 28.738 0.054 0.000 0.941 389 Q HN 0.464 nan 8.270 nan 0.000 0.464 390 L N -1.359 119.865 121.223 0.001 0.000 2.416 390 L HA 0.092 4.433 4.340 0.001 0.000 0.216 390 L C 0.178 176.895 176.870 -0.255 0.000 1.098 390 L CA 0.309 55.005 54.840 -0.239 0.000 0.840 390 L CB 0.385 41.975 42.059 -0.781 0.000 0.981 390 L HN 0.171 nan 8.230 nan 0.000 0.462 391 F N -0.847 119.230 119.950 0.211 0.000 2.679 391 F HA 0.257 4.785 4.527 0.001 0.000 0.354 391 F C 0.239 176.215 175.800 0.292 0.000 1.423 391 F CA -0.188 57.951 58.000 0.232 0.000 1.141 391 F CB 0.652 39.757 39.000 0.174 0.000 1.168 391 F HN -0.292 nan 8.300 nan 0.000 0.530 392 T N -0.830 113.978 114.554 0.422 0.000 3.866 392 T HA 0.033 4.384 4.350 0.001 0.000 0.241 392 T C -1.209 173.708 174.700 0.362 0.000 1.017 392 T CA -0.265 62.042 62.100 0.346 0.000 1.300 392 T CB -0.161 68.848 68.868 0.236 0.000 0.968 392 T HN 0.354 nan 8.240 nan 0.000 0.595 393 W N 2.968 124.434 121.300 0.276 0.000 2.433 393 W HA 0.577 5.238 4.660 0.001 0.000 0.315 393 W C -0.923 175.706 176.519 0.184 0.000 1.087 393 W CA -0.593 56.889 57.345 0.228 0.000 1.205 393 W CB 0.747 30.379 29.460 0.287 0.000 1.288 393 W HN 0.073 nan 8.180 nan 0.000 0.504 394 N N 4.464 122.764 118.700 -0.666 0.000 2.361 394 N HA 0.033 4.773 4.740 0.001 0.000 0.302 394 N C -0.770 173.888 175.510 -1.420 0.000 1.074 394 N CA -0.534 52.081 53.050 -0.726 0.000 0.850 394 N CB 1.590 39.859 38.487 -0.363 0.000 1.228 394 N HN 0.504 nan 8.380 nan 0.000 0.491 395 D N 0.991 120.738 120.400 -1.088 0.000 2.948 395 D HA 0.026 4.666 4.640 0.001 0.000 0.241 395 D C 0.673 176.719 176.300 -0.425 0.000 1.198 395 D CA 0.312 53.805 54.000 -0.845 0.000 0.926 395 D CB -0.127 40.490 40.800 -0.306 0.000 1.151 395 D HN 0.685 nan 8.370 nan 0.000 0.441 396 T N -3.593 110.693 114.554 -0.448 0.000 3.471 396 T HA 0.233 4.584 4.350 0.001 0.000 0.165 396 T C 0.950 175.539 174.700 -0.184 0.000 0.879 396 T CA -0.571 61.390 62.100 -0.232 0.000 0.931 396 T CB 0.893 69.653 68.868 -0.180 0.000 1.172 396 T HN -0.121 nan 8.240 nan 0.000 0.290 397 R N 1.811 122.199 120.500 -0.188 0.000 2.574 397 R HA 0.700 5.041 4.340 0.001 0.000 0.266 397 R C -0.146 176.093 176.300 -0.103 0.000 1.157 397 R CA -0.246 55.787 56.100 -0.111 0.000 1.187 397 R CB 0.405 30.657 30.300 -0.080 0.000 1.179 397 R HN 0.502 nan 8.270 nan 0.000 0.600 408 N N -0.398 118.339 118.700 0.062 0.000 2.433 408 N HA 0.008 4.748 4.740 0.001 0.000 0.270 408 N C 0.316 175.850 175.510 0.039 0.000 1.354 408 N CA -0.341 52.741 53.050 0.054 0.000 0.889 408 N CB 0.202 38.722 38.487 0.056 0.000 1.285 408 N HN 0.612 nan 8.380 nan 0.000 0.503 409 N N 1.704 120.425 118.700 0.035 0.000 2.003 409 N HA -0.210 4.530 4.740 0.001 0.000 0.198 409 N C 0.365 175.889 175.510 0.023 0.000 1.073 409 N CA 2.207 55.272 53.050 0.026 0.000 0.875 409 N CB -0.337 38.164 38.487 0.024 0.000 1.074 409 N HN 0.258 nan 8.380 nan 0.000 0.435 410 T N -0.471 114.097 114.554 0.022 0.000 3.266 410 T HA 0.437 4.787 4.350 0.001 0.000 0.278 410 T C -0.328 174.384 174.700 0.019 0.000 1.010 410 T CA -0.392 61.719 62.100 0.018 0.000 0.909 410 T CB -0.700 68.177 68.868 0.015 0.000 1.122 410 T HN 0.394 nan 8.240 nan 0.000 0.536 411 G N 0.506 109.320 108.800 0.025 0.000 2.557 411 G HA2 0.442 4.402 3.960 0.001 0.000 0.310 411 G HA3 0.442 4.402 3.960 0.001 0.000 0.310 411 G C 0.312 175.229 174.900 0.029 0.000 1.328 411 G CA -0.653 44.462 45.100 0.026 0.000 0.945 411 G HN 0.300 nan 8.290 nan 0.000 0.494 412 R N 1.554 122.069 120.500 0.025 0.000 2.128 412 R HA 0.117 4.458 4.340 0.001 0.000 0.211 412 R C -0.109 176.209 176.300 0.031 0.000 1.067 412 R CA 0.593 56.709 56.100 0.027 0.000 1.010 412 R CB 0.171 30.483 30.300 0.022 0.000 0.922 412 R HN 0.585 nan 8.270 nan 0.000 0.457 413 N N -0.567 118.149 118.700 0.027 0.000 2.265 413 N HA 0.324 5.064 4.740 0.001 0.000 0.300 413 N C -1.338 174.185 175.510 0.022 0.000 1.148 413 N CA -0.605 52.461 53.050 0.027 0.000 0.772 413 N CB 2.380 40.883 38.487 0.027 0.000 1.434 413 N HN -0.041 nan 8.380 nan 0.000 0.481 414 I N 0.933 121.510 120.570 0.012 0.000 2.395 414 I HA 0.223 4.394 4.170 0.001 0.000 0.289 414 I C -0.172 175.947 176.117 0.003 0.000 1.023 414 I CA -0.058 61.240 61.300 -0.004 0.000 1.350 414 I CB 0.863 38.830 38.000 -0.056 0.000 1.409 414 I HN 0.400 nan 8.210 nan 0.000 0.507 415 T N 7.313 121.876 114.554 0.016 0.000 2.842 415 T HA 0.377 4.728 4.350 0.001 0.000 0.308 415 T C -0.278 174.464 174.700 0.069 0.000 1.041 415 T CA -0.540 61.590 62.100 0.050 0.000 0.964 415 T CB 0.544 69.402 68.868 -0.017 0.000 0.972 415 T HN 0.087 nan 8.240 nan 0.000 0.460 416 L N 5.819 127.106 121.223 0.107 0.000 2.313 416 L HA 0.354 4.694 4.340 0.001 0.000 0.282 416 L C -2.158 174.824 176.870 0.188 0.000 1.092 416 L CA -2.720 52.196 54.840 0.126 0.000 0.831 416 L CB 0.202 42.334 42.059 0.123 0.000 1.159 416 L HN 0.310 nan 8.230 nan 0.000 0.442 417 P HA 0.079 nan 4.420 nan 0.000 0.267 417 P C -0.260 177.138 177.300 0.164 0.000 1.328 417 P CA -0.158 63.030 63.100 0.148 0.000 0.990 417 P CB 0.318 32.076 31.700 0.097 0.000 1.168 418 c N 4.618 123.340 118.600 0.202 0.000 2.347 418 c HA 0.671 5.241 4.570 0.001 0.000 0.366 418 c C 0.388 174.526 174.090 0.079 0.000 1.241 418 c CA -0.215 56.228 56.329 0.190 0.000 2.360 418 c CB 0.205 42.904 42.510 0.315 0.000 2.290 418 c HN 0.537 nan 8.230 nan 0.000 0.587 419 R N 2.873 123.383 120.500 0.018 0.000 2.535 419 R HA 0.552 4.892 4.340 0.001 0.000 0.274 419 R C -1.683 174.525 176.300 -0.153 0.000 1.090 419 R CA -0.520 55.535 56.100 -0.075 0.000 0.930 419 R CB 0.865 31.146 30.300 -0.031 0.000 1.223 419 R HN 0.780 nan 8.270 nan 0.000 0.441 420 I N 4.286 124.683 120.570 -0.287 0.000 2.395 420 I HA 0.283 4.454 4.170 0.001 0.000 0.289 420 I C 0.077 176.118 176.117 -0.126 0.000 1.023 420 I CA -0.383 60.748 61.300 -0.282 0.000 1.350 420 I CB 1.457 39.224 38.000 -0.387 0.000 1.409 420 I HN 0.466 nan 8.210 nan 0.000 0.507 421 K N 4.677 125.049 120.400 -0.046 0.000 2.267 421 K HA 0.395 4.716 4.320 0.001 0.000 0.246 421 K C -0.214 176.382 176.600 -0.007 0.000 0.954 421 K CA -0.730 55.476 56.287 -0.135 0.000 0.824 421 K CB 2.184 34.419 32.500 -0.441 0.000 1.167 421 K HN 0.367 nan 8.250 nan 0.000 0.431 422 Q N 0.363 120.150 119.800 -0.022 0.000 2.387 422 Q HA 0.228 4.569 4.340 0.001 0.000 0.212 422 Q C 0.122 176.144 176.000 0.037 0.000 0.925 422 Q CA 0.693 56.529 55.803 0.056 0.000 0.901 422 Q CB 0.616 29.378 28.738 0.041 0.000 1.020 422 Q HN 0.444 nan 8.270 nan 0.000 0.545 423 I N 3.221 123.769 120.570 -0.037 0.000 2.301 423 I HA 0.286 4.457 4.170 0.001 0.000 0.292 423 I C 0.135 176.196 176.117 -0.093 0.000 1.046 423 I CA -0.308 60.963 61.300 -0.049 0.000 1.282 423 I CB -0.418 37.546 38.000 -0.060 0.000 1.409 423 I HN 0.204 nan 8.210 nan 0.000 0.484 424 I N 3.866 124.390 120.570 -0.077 0.000 3.042 424 I HA 0.572 4.743 4.170 0.001 0.000 0.310 424 I C -0.594 175.507 176.117 -0.026 0.000 1.117 424 I CA -0.958 60.294 61.300 -0.080 0.000 1.003 424 I CB 2.464 40.348 38.000 -0.194 0.000 1.228 424 I HN 0.243 nan 8.210 nan 0.000 0.443 425 N N 4.482 123.203 118.700 0.035 0.000 2.444 425 N HA 0.398 5.139 4.740 0.001 0.000 0.271 425 N C -0.684 174.875 175.510 0.082 0.000 1.069 425 N CA -0.262 52.819 53.050 0.052 0.000 0.965 425 N CB 1.609 40.140 38.487 0.074 0.000 1.092 425 N HN 0.616 nan 8.380 nan 0.000 0.476 426 M N 1.913 121.545 119.600 0.053 0.000 2.238 426 M HA 0.063 4.544 4.480 0.001 0.000 0.347 426 M C 1.431 177.789 176.300 0.098 0.000 1.173 426 M CA -0.097 55.230 55.300 0.046 0.000 1.147 426 M CB 0.938 33.513 32.600 -0.042 0.000 1.547 426 M HN 0.687 nan 8.290 nan 0.000 0.455 427 W N 1.395 122.706 121.300 0.018 0.000 2.704 427 W HA 0.047 4.707 4.660 0.001 0.000 0.266 427 W C 0.827 177.352 176.519 0.011 0.000 1.266 427 W CA 0.191 57.534 57.345 -0.004 0.000 1.377 427 W CB -0.601 28.825 29.460 -0.055 0.000 1.082 427 W HN 0.596 nan 8.180 nan 0.000 0.608 428 Q N 1.910 121.213 119.800 -0.828 0.000 2.226 428 Q HA -0.105 4.235 4.340 0.001 0.000 0.204 428 Q C 0.231 176.077 176.000 -0.257 0.000 0.975 428 Q CA 1.867 57.204 55.803 -0.777 0.000 0.866 428 Q CB -0.062 28.161 28.738 -0.859 0.000 0.915 428 Q HN 0.611 nan 8.270 nan 0.000 0.440 429 E N -2.750 117.358 120.200 -0.153 0.000 2.419 429 E HA 0.237 4.587 4.350 0.001 0.000 0.285 429 E C -1.271 175.311 176.600 -0.029 0.000 1.079 429 E CA -0.681 55.684 56.400 -0.058 0.000 0.864 429 E CB 0.657 30.315 29.700 -0.070 0.000 1.216 429 E HN -0.212 nan 8.360 nan 0.000 0.428 430 V N 1.492 121.405 119.914 -0.003 0.000 2.625 430 V HA 0.396 4.517 4.120 0.001 0.000 0.305 430 V C 0.825 176.915 176.094 -0.007 0.000 1.055 430 V CA 2.038 64.341 62.300 0.004 0.000 1.209 430 V CB -0.127 31.701 31.823 0.008 0.000 0.877 430 V HN 0.947 nan 8.190 nan 0.000 0.489 431 G N 4.658 113.456 108.800 -0.003 0.000 2.312 431 G HA2 0.210 4.170 3.960 0.001 0.000 0.347 431 G HA3 0.210 4.170 3.960 0.001 0.000 0.347 431 G C -1.280 173.615 174.900 -0.008 0.000 1.564 431 G CA -1.013 44.081 45.100 -0.010 0.000 0.981 431 G HN 0.646 nan 8.290 nan 0.000 0.678 432 K N -0.510 119.882 120.400 -0.013 0.000 2.127 432 K HA 0.909 5.229 4.320 0.001 0.000 0.240 432 K C 0.285 176.873 176.600 -0.020 0.000 1.024 432 K CA 0.500 56.779 56.287 -0.014 0.000 0.918 432 K CB 1.626 34.114 32.500 -0.020 0.000 1.108 432 K HN 1.614 nan 8.250 nan 0.000 0.485 433 A N 1.275 124.086 122.820 -0.015 0.000 2.512 433 A HA 0.425 4.746 4.320 0.001 0.000 0.294 433 A C -1.552 176.029 177.584 -0.004 0.000 1.054 433 A CA -0.661 51.361 52.037 -0.024 0.000 0.756 433 A CB 0.897 19.915 19.000 0.030 0.000 1.293 433 A HN 0.650 nan 8.150 nan 0.000 0.395 434 M N 3.044 122.603 119.600 -0.069 0.000 2.205 434 M HA 0.659 5.139 4.480 0.001 0.000 0.344 434 M C -1.854 174.392 176.300 -0.090 0.000 1.085 434 M CA -0.360 54.927 55.300 -0.022 0.000 1.001 434 M CB 0.673 33.252 32.600 -0.036 0.000 1.626 434 M HN 0.707 nan 8.290 nan 0.000 0.442 435 Y N 2.318 122.616 120.300 -0.004 0.000 2.453 435 Y HA 0.654 5.204 4.550 0.001 0.000 0.326 435 Y C 0.556 176.481 175.900 0.041 0.000 1.186 435 Y CA -0.605 57.526 58.100 0.052 0.000 1.200 435 Y CB 1.533 40.087 38.460 0.157 0.000 1.247 435 Y HN 0.777 nan 8.280 nan 0.000 0.482 436 A N 3.409 126.328 122.820 0.166 0.000 2.445 436 A HA 0.409 4.730 4.320 0.001 0.000 0.242 436 A C -2.408 175.243 177.584 0.112 0.000 1.075 436 A CA -1.303 50.794 52.037 0.099 0.000 0.777 436 A CB -0.546 18.494 19.000 0.067 0.000 1.013 436 A HN 0.509 nan 8.150 nan 0.000 0.493 437 P HA 0.149 nan 4.420 nan 0.000 0.270 437 P C -2.359 174.972 177.300 0.051 0.000 1.221 437 P CA -0.487 62.643 63.100 0.050 0.000 0.788 437 P CB -0.300 31.416 31.700 0.027 0.000 0.904 438 P HA 0.060 nan 4.420 nan 0.000 0.270 438 P C 0.140 177.458 177.300 0.030 0.000 1.223 438 P CA 0.327 63.447 63.100 0.033 0.000 0.785 438 P CB 0.257 31.964 31.700 0.011 0.000 0.923 439 I N -2.718 117.871 120.570 0.032 0.000 4.787 439 I HA 0.310 4.480 4.170 0.001 0.000 0.309 439 I C 0.557 176.689 176.117 0.026 0.000 1.169 439 I CA 0.149 61.465 61.300 0.027 0.000 1.360 439 I CB -0.285 37.731 38.000 0.027 0.000 1.591 439 I HN -0.026 nan 8.210 nan 0.000 0.480 440 R N 2.494 123.012 120.500 0.030 0.000 2.502 440 R HA 0.114 4.454 4.340 0.001 0.000 0.292 440 R C 1.404 177.721 176.300 0.028 0.000 0.998 440 R CA 0.902 57.019 56.100 0.028 0.000 1.056 440 R CB 0.636 30.955 30.300 0.031 0.000 0.939 440 R HN 0.546 nan 8.270 nan 0.000 0.411 441 G N 2.884 111.698 108.800 0.023 0.000 2.568 441 G HA2 -0.267 3.693 3.960 0.001 0.000 0.220 441 G HA3 -0.267 3.693 3.960 0.001 0.000 0.220 441 G C 0.462 175.379 174.900 0.029 0.000 1.104 441 G CA 0.783 45.897 45.100 0.023 0.000 0.738 441 G HN 0.646 nan 8.290 nan 0.000 0.574 442 Q N -0.869 118.952 119.800 0.034 0.000 2.443 442 Q HA 0.403 4.744 4.340 0.001 0.000 0.258 442 Q C -2.128 173.904 176.000 0.053 0.000 0.967 442 Q CA -0.781 55.048 55.803 0.042 0.000 0.951 442 Q CB 1.374 30.132 28.738 0.032 0.000 1.459 442 Q HN -0.019 nan 8.270 nan 0.000 0.415 443 I N 3.463 124.083 120.570 0.084 0.000 2.418 443 I HA 0.578 4.748 4.170 0.001 0.000 0.287 443 I C -0.429 175.746 176.117 0.097 0.000 1.008 443 I CA -0.391 60.977 61.300 0.112 0.000 1.104 443 I CB 1.564 39.697 38.000 0.221 0.000 1.264 443 I HN 0.615 nan 8.210 nan 0.000 0.438 444 R N 4.265 124.779 120.500 0.024 0.000 2.725 444 R HA 0.671 5.011 4.340 0.001 0.000 0.277 444 R C -1.907 174.342 176.300 -0.085 0.000 0.987 444 R CA -0.300 55.785 56.100 -0.025 0.000 0.901 444 R CB 2.489 32.779 30.300 -0.018 0.000 1.207 444 R HN 0.659 nan 8.270 nan 0.000 0.463 445 c N 0.748 119.270 118.600 -0.130 0.000 2.608 445 c HA 0.459 5.030 4.570 0.001 0.000 0.325 445 c C -0.282 173.719 174.090 -0.149 0.000 1.147 445 c CA -0.461 55.770 56.329 -0.164 0.000 1.359 445 c CB 1.935 44.291 42.510 -0.256 0.000 1.912 445 c HN 0.730 nan 8.230 nan 0.000 0.466 446 S N 2.686 118.311 115.700 -0.126 0.000 2.399 446 S HA 0.572 5.042 4.470 0.001 0.000 0.215 446 S C -0.153 174.380 174.600 -0.111 0.000 1.456 446 S CA -0.260 57.876 58.200 -0.106 0.000 1.199 446 S CB 0.105 63.263 63.200 -0.071 0.000 1.063 446 S HN 0.882 nan 8.310 nan 0.000 0.476 447 S N 3.530 119.144 115.700 -0.144 0.000 2.690 447 S HA 0.567 5.037 4.470 0.001 0.000 0.291 447 S C -0.496 174.043 174.600 -0.102 0.000 1.138 447 S CA -1.053 57.067 58.200 -0.133 0.000 1.013 447 S CB 0.806 63.891 63.200 -0.192 0.000 1.053 447 S HN 0.610 nan 8.310 nan 0.000 0.539 448 N N 1.157 119.815 118.700 -0.071 0.000 2.426 448 N HA 0.319 5.059 4.740 0.001 0.000 0.257 448 N C -0.756 174.731 175.510 -0.037 0.000 1.002 448 N CA -0.252 52.772 53.050 -0.044 0.000 0.942 448 N CB 0.947 39.421 38.487 -0.021 0.000 1.112 448 N HN 0.599 nan 8.380 nan 0.000 0.499 449 I N 2.369 122.919 120.570 -0.032 0.000 2.455 449 I HA -0.072 4.098 4.170 0.001 0.000 0.303 449 I C 1.697 177.829 176.117 0.025 0.000 1.180 449 I CA 0.217 61.511 61.300 -0.009 0.000 1.469 449 I CB -0.259 37.761 38.000 0.032 0.000 1.480 449 I HN 0.508 nan 8.210 nan 0.000 0.669 450 T N 0.858 115.423 114.554 0.017 0.000 3.129 450 T HA 0.326 4.677 4.350 0.001 0.000 0.251 450 T C 0.705 175.422 174.700 0.028 0.000 1.117 450 T CA 0.095 62.210 62.100 0.026 0.000 1.034 450 T CB 0.308 69.198 68.868 0.037 0.000 0.968 450 T HN 0.654 nan 8.240 nan 0.000 0.526 451 G N 0.232 109.053 108.800 0.036 0.000 2.466 451 G HA2 0.515 4.475 3.960 0.001 0.000 0.291 451 G HA3 0.515 4.475 3.960 0.001 0.000 0.291 451 G C -2.180 172.757 174.900 0.063 0.000 1.460 451 G CA -1.001 44.121 45.100 0.037 0.000 0.791 451 G HN 0.211 nan 8.290 nan 0.000 0.505 452 L N -1.125 120.143 121.223 0.076 0.000 2.230 452 L HA 0.818 5.158 4.340 0.001 0.000 0.255 452 L C -0.270 176.663 176.870 0.106 0.000 1.039 452 L CA -0.928 53.985 54.840 0.123 0.000 0.846 452 L CB 1.769 43.937 42.059 0.183 0.000 1.419 452 L HN 0.499 nan 8.230 nan 0.000 0.435 453 L N 1.641 122.935 121.223 0.119 0.000 2.471 453 L HA 0.515 4.856 4.340 0.001 0.000 0.263 453 L C -1.047 175.894 176.870 0.117 0.000 0.985 453 L CA -0.012 54.885 54.840 0.096 0.000 0.868 453 L CB 1.201 43.286 42.059 0.043 0.000 1.203 453 L HN 0.339 nan 8.230 nan 0.000 0.429 454 L N 1.362 122.695 121.223 0.184 0.000 2.376 454 L HA 0.761 5.101 4.340 0.001 0.000 0.267 454 L C 0.312 177.307 176.870 0.208 0.000 1.035 454 L CA -0.577 54.416 54.840 0.254 0.000 0.800 454 L CB 1.995 44.319 42.059 0.443 0.000 1.290 454 L HN 0.436 nan 8.230 nan 0.000 0.462 455 T N 0.647 115.317 114.554 0.194 0.000 3.755 455 T HA 0.265 4.615 4.350 0.001 0.000 0.327 455 T C -0.660 173.988 174.700 -0.088 0.000 0.801 455 T CA -0.849 61.286 62.100 0.057 0.000 1.026 455 T CB 0.165 69.041 68.868 0.014 0.000 1.040 455 T HN 0.686 nan 8.240 nan 0.000 0.470 456 R N 2.959 123.247 120.500 -0.353 0.000 2.679 456 R HA 0.564 4.905 4.340 0.001 0.000 0.269 456 R C -0.870 175.165 176.300 -0.441 0.000 1.076 456 R CA -0.570 55.030 56.100 -0.834 0.000 1.160 456 R CB 0.392 29.537 30.300 -1.926 0.000 1.054 456 R HN 0.350 nan 8.270 nan 0.000 0.507 457 D N 1.433 121.599 120.400 -0.390 0.000 2.177 457 D HA 0.120 4.760 4.640 0.001 0.000 0.247 457 D C 0.970 177.145 176.300 -0.208 0.000 1.063 457 D CA -0.305 53.563 54.000 -0.221 0.000 0.867 457 D CB 1.746 42.455 40.800 -0.150 0.000 1.168 457 D HN 0.792 nan 8.370 nan 0.000 0.445 458 G N 1.707 110.427 108.800 -0.133 0.000 2.545 458 G HA2 -0.127 3.834 3.960 0.001 0.000 0.217 458 G HA3 -0.127 3.834 3.960 0.001 0.000 0.217 458 G C 1.152 176.002 174.900 -0.082 0.000 1.218 458 G CA 1.176 46.219 45.100 -0.094 0.000 0.787 458 G HN 0.928 nan 8.290 nan 0.000 0.571 459 G N -0.805 107.956 108.800 -0.066 0.000 2.148 459 G HA2 -0.201 3.759 3.960 0.001 0.000 0.254 459 G HA3 -0.201 3.759 3.960 0.001 0.000 0.254 459 G C 0.561 175.442 174.900 -0.033 0.000 0.981 459 G CA 1.125 46.194 45.100 -0.051 0.000 0.670 459 G HN 1.563 nan 8.290 nan 0.000 0.528 460 K N 0.376 120.759 120.400 -0.028 0.000 4.007 460 K HA -0.175 4.146 4.320 0.001 0.000 0.279 460 K C 0.702 177.296 176.600 -0.011 0.000 0.919 460 K CA 1.356 57.633 56.287 -0.016 0.000 0.800 460 K CB -1.889 30.602 32.500 -0.014 0.000 1.572 460 K HN 0.864 nan 8.250 nan 0.000 0.443 461 D N 0.226 120.622 120.400 -0.007 0.000 2.782 461 D HA -0.247 4.394 4.640 0.001 0.000 0.230 461 D C 0.167 176.466 176.300 -0.001 0.000 1.165 461 D CA 1.681 55.682 54.000 0.002 0.000 0.664 461 D CB -1.420 39.385 40.800 0.009 0.000 1.056 461 D HN 0.835 nan 8.370 nan 0.000 0.423 462 T N -1.050 113.498 114.554 -0.010 0.000 2.680 462 T HA 0.191 4.541 4.350 0.001 0.000 0.314 462 T C 0.920 175.616 174.700 -0.006 0.000 1.045 462 T CA -0.668 61.425 62.100 -0.010 0.000 1.025 462 T CB 0.642 69.499 68.868 -0.018 0.000 1.000 462 T HN 0.265 nan 8.240 nan 0.000 0.535 463 N N -0.319 118.378 118.700 -0.005 0.000 2.239 463 N HA 0.178 4.919 4.740 0.001 0.000 0.225 463 N C 0.667 176.178 175.510 0.000 0.000 1.283 463 N CA 0.110 53.159 53.050 -0.001 0.000 0.868 463 N CB -0.411 38.074 38.487 -0.004 0.000 1.098 463 N HN 0.996 nan 8.380 nan 0.000 0.436 464 G N -1.099 107.705 108.800 0.008 0.000 2.472 464 G HA2 0.265 4.226 3.960 0.001 0.000 0.291 464 G HA3 0.265 4.226 3.960 0.001 0.000 0.291 464 G C -0.072 174.832 174.900 0.006 0.000 0.898 464 G CA 0.108 45.217 45.100 0.015 0.000 1.645 464 G HN 0.790 nan 8.290 nan 0.000 0.459 465 T N 1.734 116.288 114.554 -0.001 0.000 4.341 465 T HA 0.097 4.448 4.350 0.001 0.000 0.215 465 T C -0.185 174.503 174.700 -0.021 0.000 0.947 465 T CA -0.582 61.513 62.100 -0.009 0.000 1.470 465 T CB -0.256 68.602 68.868 -0.017 0.000 0.786 465 T HN 0.405 nan 8.240 nan 0.000 0.603 466 E N 1.898 122.093 120.200 -0.008 0.000 2.417 466 E HA 0.156 4.507 4.350 0.001 0.000 0.261 466 E C 0.123 176.714 176.600 -0.015 0.000 1.000 466 E CA 0.288 56.648 56.400 -0.067 0.000 0.919 466 E CB 0.752 30.453 29.700 0.002 0.000 0.955 466 E HN 0.645 nan 8.360 nan 0.000 0.455 467 I N 4.424 124.893 120.570 -0.169 0.000 2.330 467 I HA 0.197 4.368 4.170 0.001 0.000 0.289 467 I C -0.393 175.620 176.117 -0.173 0.000 1.001 467 I CA -0.608 60.658 61.300 -0.056 0.000 1.193 467 I CB 0.404 38.381 38.000 -0.037 0.000 1.345 467 I HN 0.206 nan 8.210 nan 0.000 0.461 468 F N 5.709 125.654 119.950 -0.009 0.000 2.420 468 F HA 0.586 5.114 4.527 0.001 0.000 0.342 468 F C 0.477 176.481 175.800 0.340 0.000 1.113 468 F CA -0.556 57.532 58.000 0.147 0.000 1.059 468 F CB 1.208 40.337 39.000 0.214 0.000 1.128 468 F HN 0.327 nan 8.300 nan 0.000 0.475 469 R N 2.359 123.046 120.500 0.311 0.000 2.888 469 R HA 0.562 4.902 4.340 0.001 0.000 0.266 469 R C -2.761 173.564 176.300 0.042 0.000 1.020 469 R CA -2.175 54.043 56.100 0.198 0.000 0.963 469 R CB 1.074 31.417 30.300 0.072 0.000 1.197 469 R HN 0.281 nan 8.270 nan 0.000 0.481 470 P HA 0.109 nan 4.420 nan 0.000 0.269 470 P C -0.475 176.729 177.300 -0.159 0.000 1.217 470 P CA 0.121 62.945 63.100 -0.460 0.000 0.783 470 P CB 0.698 31.880 31.700 -0.863 0.000 0.898 471 G N -1.143 107.598 108.800 -0.098 0.000 2.846 471 G HA2 0.661 4.621 3.960 0.001 0.000 0.299 471 G HA3 0.661 4.621 3.960 0.001 0.000 0.299 471 G C -0.537 174.346 174.900 -0.027 0.000 1.242 471 G CA -0.292 44.785 45.100 -0.037 0.000 0.800 471 G HN 0.802 nan 8.290 nan 0.000 0.538 472 G N -2.780 106.010 108.800 -0.017 0.000 2.707 472 G HA2 0.493 4.454 3.960 0.001 0.000 0.686 472 G HA3 0.493 4.454 3.960 0.001 0.000 0.686 472 G C 0.791 175.670 174.900 -0.036 0.000 1.315 472 G CA 0.963 46.044 45.100 -0.033 0.000 0.832 472 G HN 2.621 nan 8.290 nan 0.000 0.573 473 G N -1.006 107.758 108.800 -0.060 0.000 3.033 473 G HA2 0.192 4.153 3.960 0.001 0.000 0.208 473 G HA3 0.192 4.153 3.960 0.001 0.000 0.208 473 G C 0.117 174.996 174.900 -0.036 0.000 1.006 473 G CA 0.833 45.912 45.100 -0.035 0.000 0.808 473 G HN 1.759 nan 8.290 nan 0.000 0.499 474 D N 2.068 122.426 120.400 -0.070 0.000 2.557 474 D HA 0.420 5.060 4.640 0.001 0.000 0.236 474 D C 2.153 178.323 176.300 -0.217 0.000 1.154 474 D CA -0.693 53.258 54.000 -0.083 0.000 0.985 474 D CB -0.111 40.651 40.800 -0.062 0.000 1.010 474 D HN 0.033 nan 8.370 nan 0.000 0.516 475 M N 1.302 120.730 119.600 -0.287 0.000 2.408 475 M HA -0.223 4.258 4.480 0.001 0.000 0.256 475 M C 1.580 177.248 176.300 -1.053 0.000 1.090 475 M CA 1.175 56.055 55.300 -0.701 0.000 1.038 475 M CB -0.733 31.418 32.600 -0.748 0.000 1.385 475 M HN 0.421 nan 8.290 nan 0.000 0.432 476 R N 0.083 120.223 120.500 -0.599 0.000 2.092 476 R HA -0.118 4.223 4.340 0.001 0.000 0.231 476 R C 1.738 177.852 176.300 -0.309 0.000 1.119 476 R CA 1.109 56.937 56.100 -0.454 0.000 0.970 476 R CB -0.269 29.871 30.300 -0.267 0.000 0.864 476 R HN 0.431 nan 8.270 nan 0.000 0.440 477 D N 0.502 120.750 120.400 -0.253 0.000 2.123 477 D HA -0.144 4.497 4.640 0.001 0.000 0.196 477 D C 1.445 177.644 176.300 -0.167 0.000 0.992 477 D CA 1.064 54.982 54.000 -0.136 0.000 0.833 477 D CB -0.314 40.443 40.800 -0.071 0.000 0.954 477 D HN 0.326 nan 8.370 nan 0.000 0.455 478 N N 0.140 118.636 118.700 -0.341 0.000 2.007 478 N HA -0.185 4.556 4.740 0.001 0.000 0.197 478 N C 2.104 177.627 175.510 0.021 0.000 1.050 478 N CA 1.261 54.145 53.050 -0.277 0.000 0.856 478 N CB -0.376 37.717 38.487 -0.656 0.000 1.050 478 N HN 0.387 nan 8.380 nan 0.000 0.423 479 W N 1.366 122.678 121.300 0.020 0.000 2.304 479 W HA -0.180 4.480 4.660 0.001 0.000 0.315 479 W C 2.701 179.240 176.519 0.033 0.000 1.233 479 W CA 0.010 57.378 57.345 0.039 0.000 1.261 479 W CB -0.376 29.114 29.460 0.050 0.000 1.150 479 W HN 0.090 nan 8.180 nan 0.000 0.494 480 R N 0.719 121.328 120.500 0.180 0.000 2.096 480 R HA -0.208 4.132 4.340 0.001 0.000 0.240 480 R C 2.415 178.762 176.300 0.079 0.000 1.139 480 R CA 2.238 58.359 56.100 0.035 0.000 0.952 480 R CB -1.043 29.161 30.300 -0.161 0.000 0.854 480 R HN 0.210 nan 8.270 nan 0.000 0.436 481 S N 0.395 116.137 115.700 0.070 0.000 2.493 481 S HA -0.102 4.369 4.470 0.001 0.000 0.243 481 S C 1.291 176.085 174.600 0.324 0.000 0.991 481 S CA 1.073 59.340 58.200 0.112 0.000 0.957 481 S CB 0.041 63.274 63.200 0.056 0.000 0.756 481 S HN 0.237 nan 8.310 nan 0.000 0.521 482 E N 0.549 120.956 120.200 0.345 0.000 2.447 482 E HA 0.329 4.679 4.350 0.001 0.000 0.204 482 E C 1.283 178.119 176.600 0.393 0.000 0.977 482 E CA 0.265 56.913 56.400 0.413 0.000 0.950 482 E CB 0.128 30.036 29.700 0.348 0.000 0.975 482 E HN 0.576 nan 8.360 nan 0.000 0.496 483 L N 0.664 122.070 121.223 0.305 0.000 2.808 483 L HA 0.156 4.497 4.340 0.001 0.000 0.246 483 L C 1.725 178.738 176.870 0.239 0.000 1.153 483 L CA -0.187 54.816 54.840 0.272 0.000 0.956 483 L CB -0.348 41.791 42.059 0.135 0.000 1.270 483 L HN 0.070 nan 8.230 nan 0.000 0.528 484 Y N 1.628 122.019 120.300 0.151 0.000 2.298 484 Y HA -0.240 4.310 4.550 0.001 0.000 0.287 484 Y C 1.743 177.752 175.900 0.183 0.000 1.164 484 Y CA 1.270 59.386 58.100 0.027 0.000 1.229 484 Y CB -0.663 37.751 38.460 -0.076 0.000 0.977 484 Y HN 0.261 nan 8.280 nan 0.000 0.538 485 K N -1.458 118.637 120.400 -0.508 0.000 2.593 485 K HA 0.280 4.600 4.320 0.001 0.000 0.208 485 K C -1.432 175.054 176.600 -0.191 0.000 1.051 485 K CA -0.445 55.641 56.287 -0.336 0.000 1.111 485 K CB -0.213 31.805 32.500 -0.802 0.000 0.849 485 K HN 0.280 nan 8.250 nan 0.000 0.479 486 Y N 1.559 121.967 120.300 0.179 0.000 2.662 486 Y HA 0.421 4.971 4.550 0.001 0.000 0.335 486 Y C -0.910 175.061 175.900 0.119 0.000 1.066 486 Y CA -0.970 57.252 58.100 0.204 0.000 1.116 486 Y CB 2.179 40.690 38.460 0.085 0.000 1.308 486 Y HN 0.113 nan 8.280 nan 0.000 0.502 487 K N -0.615 119.890 120.400 0.175 0.000 2.545 487 K HA 0.454 4.774 4.320 0.001 0.000 0.291 487 K C -2.343 174.243 176.600 -0.024 0.000 1.093 487 K CA -0.670 55.571 56.287 -0.077 0.000 1.012 487 K CB 0.730 32.925 32.500 -0.509 0.000 1.354 487 K HN 0.512 nan 8.250 nan 0.000 0.460 488 V N 3.498 123.426 119.914 0.024 0.000 2.583 488 V HA 0.637 4.758 4.120 0.001 0.000 0.287 488 V C -0.818 175.323 176.094 0.079 0.000 1.051 488 V CA -0.027 62.324 62.300 0.086 0.000 1.010 488 V CB 1.339 33.228 31.823 0.110 0.000 0.988 488 V HN 0.638 nan 8.190 nan 0.000 0.478 489 V N 6.570 126.529 119.914 0.074 0.000 2.925 489 V HA 0.523 4.643 4.120 0.001 0.000 0.311 489 V C -0.153 175.850 176.094 -0.152 0.000 1.104 489 V CA -1.062 61.227 62.300 -0.018 0.000 0.954 489 V CB 2.124 33.911 31.823 -0.060 0.000 1.022 489 V HN 1.133 nan 8.190 nan 0.000 0.427 490 K N 4.162 124.356 120.400 -0.345 0.000 2.382 490 K HA 0.243 4.564 4.320 0.001 0.000 0.275 490 K C -0.038 176.349 176.600 -0.355 0.000 1.009 490 K CA -0.352 55.539 56.287 -0.660 0.000 0.970 490 K CB 0.894 33.058 32.500 -0.560 0.000 0.934 490 K HN 0.626 nan 8.250 nan 0.000 0.479 491 I N 2.811 123.174 120.570 -0.344 0.000 3.161 491 I HA -0.076 4.094 4.170 0.001 0.000 0.284 491 I C 0.271 176.311 176.117 -0.129 0.000 1.252 491 I CA 0.924 62.123 61.300 -0.168 0.000 1.374 491 I CB 0.488 38.417 38.000 -0.119 0.000 1.359 491 I HN 0.737 nan 8.210 nan 0.000 0.606 492 E N 0.000 120.153 120.200 -0.078 0.000 2.725 492 E HA 0.000 4.350 4.350 0.001 0.000 0.291 492 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 492 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440