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 3cu0_1_A DATA FIRST_RESID 75 DATA SEQUENCE MTIYVVTPTY ARLVQKAELV RLSQTLSLVP RLHWLLVEDA EGPTPLVSGL DATA SEQUENCE LAASGLLFTH LVVLTPXXXX XXXXXXXWVH PRGVEQRNKA LDWLRGRGGA DATA SEQUENCE VGGEKDPPPP GTQGVVYFAD DDNTYSRELF EEMRWTRGVS VWPVGLVGGL DATA SEQUENCE RFEGPQVQDG RVVGFHTAWE PSRPFPVDMA GFAVALPLLL DKPNAQFDST DATA SEQUENCE APRGHLESSL LSHLVDPKDL EPRAANCTRV LVWHTRTEKP KMKQEEQLQR DATA SEQUENCE QGRGSDPAIE V 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 75 M HA 0.000 nan 4.480 nan 0.000 0.227 75 M C 0.000 176.243 176.300 -0.094 0.000 1.140 75 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 75 M CB 0.000 32.518 32.600 -0.137 0.000 1.302 76 T N 4.370 118.913 114.554 -0.018 0.000 2.869 76 T HA 0.571 4.952 4.350 0.051 0.000 0.295 76 T C -0.337 174.348 174.700 -0.026 0.000 0.987 76 T CA -0.138 61.928 62.100 -0.057 0.000 1.109 76 T CB 0.167 68.999 68.868 -0.060 0.000 0.932 76 T HN 0.409 nan 8.240 nan 0.000 0.518 77 I N 3.409 123.911 120.570 -0.113 0.000 2.336 77 I HA 0.293 4.493 4.170 0.051 0.000 0.292 77 I C -0.846 175.213 176.117 -0.098 0.000 0.991 77 I CA -0.859 60.437 61.300 -0.007 0.000 1.227 77 I CB 0.854 38.859 38.000 0.008 0.000 1.366 77 I HN 0.575 nan 8.210 nan 0.000 0.466 78 Y N 5.563 125.910 120.300 0.079 0.000 2.385 78 Y HA 0.363 4.924 4.550 0.018 0.000 0.341 78 Y C 0.081 176.028 175.900 0.078 0.000 0.965 78 Y CA -0.760 57.384 58.100 0.074 0.000 1.180 78 Y CB 1.222 39.695 38.460 0.022 0.000 1.139 78 Y HN 0.197 nan 8.280 nan 0.000 0.502 79 V N 5.432 125.480 119.914 0.224 0.000 2.364 79 V HA 0.240 4.391 4.120 0.051 0.000 0.272 79 V C -0.161 176.085 176.094 0.255 0.000 1.036 79 V CA -0.846 61.598 62.300 0.240 0.000 0.880 79 V CB 0.996 32.952 31.823 0.221 0.000 0.991 79 V HN 0.466 nan 8.190 nan 0.000 0.460 80 V N 4.846 124.809 119.914 0.081 0.000 2.364 80 V HA 0.388 4.538 4.120 0.051 0.000 0.272 80 V C 0.389 176.580 176.094 0.161 0.000 1.036 80 V CA -0.052 62.308 62.300 0.101 0.000 0.880 80 V CB 1.313 33.176 31.823 0.067 0.000 0.991 80 V HN 0.939 nan 8.190 nan 0.000 0.460 81 T N 8.171 122.813 114.554 0.147 0.000 2.864 81 T HA 0.408 4.788 4.350 0.051 0.000 0.299 81 T C -2.712 172.023 174.700 0.059 0.000 1.011 81 T CA -1.035 61.162 62.100 0.163 0.000 0.975 81 T CB 1.984 71.077 68.868 0.375 0.000 0.962 81 T HN 0.448 nan 8.240 nan 0.000 0.448 82 P HA 0.501 nan 4.420 nan 0.000 0.282 82 P C -0.568 176.783 177.300 0.085 0.000 1.249 82 P CA -0.311 62.820 63.100 0.052 0.000 0.806 82 P CB 1.482 33.204 31.700 0.037 0.000 0.984 83 T N 1.625 116.232 114.554 0.089 0.000 2.889 83 T HA 0.641 5.021 4.350 0.051 0.000 0.315 83 T C -1.828 173.001 174.700 0.216 0.000 1.291 83 T CA -0.576 61.611 62.100 0.145 0.000 1.028 83 T CB 0.783 69.668 68.868 0.028 0.000 1.235 83 T HN 0.430 nan 8.240 nan 0.000 0.491 84 Y N 0.768 121.060 120.300 -0.013 0.000 2.562 84 Y HA 0.836 5.416 4.550 0.050 0.000 0.345 84 Y C -0.373 175.520 175.900 -0.011 0.000 1.045 84 Y CA -1.636 56.457 58.100 -0.012 0.000 1.028 84 Y CB 1.070 39.525 38.460 -0.008 0.000 1.297 84 Y HN 0.770 nan 8.280 nan 0.000 0.463 85 A N 4.716 127.492 122.820 -0.074 0.000 2.454 85 A HA 0.673 5.024 4.320 0.051 0.000 0.260 85 A C -0.081 177.357 177.584 -0.242 0.000 1.106 85 A CA -0.280 51.663 52.037 -0.156 0.000 0.780 85 A CB 0.013 18.984 19.000 -0.049 0.000 1.044 85 A HN 0.900 nan 8.150 nan 0.000 0.498 86 R N 1.996 122.326 120.500 -0.282 0.000 2.741 86 R HA 0.260 4.630 4.340 0.051 0.000 0.276 86 R C -0.366 175.840 176.300 -0.156 0.000 1.028 86 R CA -0.700 55.267 56.100 -0.221 0.000 0.865 86 R CB -0.169 29.931 30.300 -0.333 0.000 1.268 86 R HN 0.466 nan 8.270 nan 0.000 0.475 87 L N 0.594 121.759 121.223 -0.097 0.000 2.030 87 L HA -0.246 4.125 4.340 0.051 0.000 0.222 87 L C 2.241 179.065 176.870 -0.076 0.000 1.082 87 L CA 2.663 57.462 54.840 -0.069 0.000 0.785 87 L CB -0.619 41.414 42.059 -0.045 0.000 0.895 87 L HN 0.622 nan 8.230 nan 0.000 0.439 88 V N -3.442 116.420 119.914 -0.088 0.000 3.623 88 V HA -0.079 4.071 4.120 0.051 0.000 0.271 88 V C 2.052 178.091 176.094 -0.090 0.000 1.248 88 V CA 0.828 63.083 62.300 -0.075 0.000 1.156 88 V CB -0.320 31.470 31.823 -0.056 0.000 0.870 88 V HN 0.521 nan 8.190 nan 0.000 0.453 89 Q N 1.603 121.320 119.800 -0.138 0.000 2.029 89 Q HA -0.334 4.037 4.340 0.051 0.000 0.209 89 Q C 2.360 178.318 176.000 -0.070 0.000 0.999 89 Q CA 2.819 58.539 55.803 -0.138 0.000 0.857 89 Q CB -0.247 28.381 28.738 -0.183 0.000 0.926 89 Q HN 0.736 nan 8.270 nan 0.000 0.415 90 K N -0.495 119.869 120.400 -0.061 0.000 2.063 90 K HA -0.176 4.174 4.320 0.051 0.000 0.208 90 K C 1.982 178.570 176.600 -0.021 0.000 1.048 90 K CA 1.243 57.508 56.287 -0.037 0.000 0.928 90 K CB -0.290 32.187 32.500 -0.039 0.000 0.713 90 K HN 0.333 nan 8.250 nan 0.000 0.442 91 A N 1.471 124.276 122.820 -0.026 0.000 1.908 91 A HA -0.186 4.164 4.320 0.051 0.000 0.218 91 A C 1.885 179.467 177.584 -0.003 0.000 1.181 91 A CA 1.678 53.705 52.037 -0.017 0.000 0.627 91 A CB -0.426 18.561 19.000 -0.022 0.000 0.818 91 A HN 0.371 nan 8.150 nan 0.000 0.445 92 E N 0.112 120.312 120.200 0.001 0.000 2.072 92 E HA -0.119 4.261 4.350 0.051 0.000 0.191 92 E C 2.041 178.680 176.600 0.066 0.000 0.985 92 E CA 0.994 57.412 56.400 0.030 0.000 0.801 92 E CB -0.446 29.271 29.700 0.028 0.000 0.750 92 E HN 0.691 nan 8.360 nan 0.000 0.452 93 L N 0.599 121.865 121.223 0.072 0.000 2.217 93 L HA -0.103 4.267 4.340 0.051 0.000 0.211 93 L C 2.501 179.425 176.870 0.090 0.000 1.107 93 L CA 0.353 55.281 54.840 0.146 0.000 0.783 93 L CB -0.330 41.808 42.059 0.131 0.000 0.919 93 L HN -0.035 nan 8.230 nan 0.000 0.442 94 V N 0.861 120.795 119.914 0.033 0.000 2.307 94 V HA -0.268 3.882 4.120 0.051 0.000 0.245 94 V C 2.716 178.800 176.094 -0.018 0.000 1.045 94 V CA 2.197 64.497 62.300 0.001 0.000 1.024 94 V CB -0.640 31.177 31.823 -0.009 0.000 0.651 94 V HN 0.591 nan 8.190 nan 0.000 0.449 95 R N 0.283 120.781 120.500 -0.004 0.000 2.092 95 R HA -0.133 4.237 4.340 0.051 0.000 0.231 95 R C 2.213 178.504 176.300 -0.015 0.000 1.119 95 R CA 1.664 57.761 56.100 -0.005 0.000 0.970 95 R CB -0.738 29.570 30.300 0.013 0.000 0.864 95 R HN 0.425 nan 8.270 nan 0.000 0.440 96 L N 1.982 123.198 121.223 -0.012 0.000 2.044 96 L HA -0.069 4.301 4.340 0.051 0.000 0.205 96 L C 2.366 179.024 176.870 -0.354 0.000 1.075 96 L CA 2.191 56.980 54.840 -0.085 0.000 0.747 96 L CB -0.515 41.545 42.059 0.002 0.000 0.903 96 L HN 0.417 nan 8.230 nan 0.000 0.435 97 S N -1.432 114.045 115.700 -0.372 0.000 2.383 97 S HA -0.238 4.263 4.470 0.051 0.000 0.227 97 S C 1.868 176.295 174.600 -0.288 0.000 1.026 97 S CA 1.161 59.075 58.200 -0.476 0.000 0.981 97 S CB -0.701 62.384 63.200 -0.192 0.000 0.818 97 S HN 0.656 nan 8.310 nan 0.000 0.472 98 Q N 0.612 120.310 119.800 -0.170 0.000 2.167 98 Q HA -0.041 4.330 4.340 0.051 0.000 0.202 98 Q C 2.186 178.108 176.000 -0.130 0.000 0.970 98 Q CA 1.656 57.387 55.803 -0.121 0.000 0.855 98 Q CB -0.467 28.228 28.738 -0.072 0.000 0.911 98 Q HN 0.628 nan 8.270 nan 0.000 0.438 99 T N 1.368 115.841 114.554 -0.134 0.000 2.737 99 T HA -0.065 4.315 4.350 0.051 0.000 0.265 99 T C 1.813 176.375 174.700 -0.230 0.000 1.038 99 T CA 0.793 62.833 62.100 -0.099 0.000 1.144 99 T CB -0.140 68.733 68.868 0.008 0.000 0.866 99 T HN 0.193 nan 8.240 nan 0.000 0.434 100 L N 1.850 122.843 121.223 -0.383 0.000 2.191 100 L HA -0.073 4.297 4.340 0.051 0.000 0.212 100 L C 2.746 179.396 176.870 -0.367 0.000 1.103 100 L CA 1.204 55.730 54.840 -0.524 0.000 0.769 100 L CB -0.796 40.846 42.059 -0.695 0.000 0.908 100 L HN 0.384 nan 8.230 nan 0.000 0.438 101 S N -0.336 115.208 115.700 -0.260 0.000 2.515 101 S HA -0.050 4.450 4.470 0.051 0.000 0.231 101 S C 1.677 176.187 174.600 -0.151 0.000 0.987 101 S CA 0.536 58.630 58.200 -0.177 0.000 0.936 101 S CB -0.339 62.784 63.200 -0.128 0.000 0.766 101 S HN 0.444 nan 8.310 nan 0.000 0.528 102 L N 1.197 122.322 121.223 -0.163 0.000 2.558 102 L HA 0.293 4.664 4.340 0.051 0.000 0.225 102 L C -0.254 176.534 176.870 -0.137 0.000 1.128 102 L CA -0.094 54.676 54.840 -0.118 0.000 0.868 102 L CB 0.241 42.253 42.059 -0.079 0.000 1.006 102 L HN 0.188 nan 8.230 nan 0.000 0.454 103 V N 1.543 121.323 119.914 -0.223 0.000 2.370 103 V HA 0.332 4.482 4.120 0.051 0.000 0.283 103 V C -1.913 174.058 176.094 -0.205 0.000 1.023 103 V CA -1.571 60.582 62.300 -0.245 0.000 0.857 103 V CB 1.251 32.790 31.823 -0.473 0.000 0.985 103 V HN -0.000 nan 8.190 nan 0.000 0.443 104 P HA 0.244 nan 4.420 nan 0.000 0.274 104 P C -0.149 177.069 177.300 -0.138 0.000 1.246 104 P CA -0.494 62.533 63.100 -0.121 0.000 0.795 104 P CB 0.506 32.155 31.700 -0.084 0.000 1.006 105 R N -0.834 119.593 120.500 -0.121 0.000 3.158 105 R HA -0.174 4.196 4.340 0.051 0.000 0.244 105 R C -0.371 175.831 176.300 -0.163 0.000 0.900 105 R CA 0.404 56.429 56.100 -0.127 0.000 0.618 105 R CB -2.034 28.201 30.300 -0.108 0.000 1.061 105 R HN 0.507 nan 8.270 nan 0.000 0.471 106 L N 0.114 121.231 121.223 -0.178 0.000 2.381 106 L HA 0.417 4.787 4.340 0.051 0.000 0.274 106 L C -0.480 176.312 176.870 -0.130 0.000 0.988 106 L CA -0.889 53.833 54.840 -0.196 0.000 0.824 106 L CB 1.709 43.602 42.059 -0.277 0.000 1.263 106 L HN 0.287 nan 8.230 nan 0.000 0.410 107 H N 4.393 123.299 119.070 -0.274 0.000 2.595 107 H HA 0.217 4.802 4.556 0.047 0.000 0.313 107 H C -1.531 173.828 175.328 0.051 0.000 1.023 107 H CA -0.729 55.215 56.048 -0.174 0.000 1.218 107 H CB 0.931 30.426 29.762 -0.445 0.000 1.403 107 H HN 0.661 nan 8.280 nan 0.000 0.477 108 W N 7.746 129.165 121.300 0.199 0.000 2.335 108 W HA 0.266 4.953 4.660 0.045 0.000 0.306 108 W C -1.365 175.258 176.519 0.174 0.000 1.216 108 W CA -1.064 56.357 57.345 0.127 0.000 1.237 108 W CB 0.357 29.849 29.460 0.053 0.000 1.243 108 W HN 0.535 nan 8.180 nan 0.000 0.493 109 L N 8.768 130.076 121.223 0.142 0.000 2.321 109 L HA 0.226 4.596 4.340 0.051 0.000 0.272 109 L C -0.330 176.351 176.870 -0.315 0.000 1.050 109 L CA -1.026 53.746 54.840 -0.113 0.000 0.893 109 L CB 0.322 42.347 42.059 -0.056 0.000 1.272 109 L HN 0.157 nan 8.230 nan 0.000 0.435 110 L N 4.731 125.609 121.223 -0.576 0.000 2.260 110 L HA 0.404 4.775 4.340 0.051 0.000 0.289 110 L C -0.275 176.400 176.870 -0.326 0.000 1.057 110 L CA -0.037 54.385 54.840 -0.698 0.000 0.811 110 L CB 1.453 42.803 42.059 -1.181 0.000 1.184 110 L HN 0.168 nan 8.230 nan 0.000 0.429 111 V N 5.204 125.008 119.914 -0.183 0.000 2.334 111 V HA 0.389 4.539 4.120 0.051 0.000 0.281 111 V C 0.093 176.171 176.094 -0.027 0.000 1.016 111 V CA -0.829 61.437 62.300 -0.057 0.000 0.832 111 V CB 1.048 32.868 31.823 -0.005 0.000 0.999 111 V HN 0.690 nan 8.190 nan 0.000 0.439 112 E N 2.728 122.937 120.200 0.015 0.000 2.313 112 E HA 0.145 4.525 4.350 0.051 0.000 0.276 112 E C -0.529 176.100 176.600 0.050 0.000 1.031 112 E CA -0.406 56.015 56.400 0.036 0.000 0.857 112 E CB 1.251 30.998 29.700 0.079 0.000 1.040 112 E HN 0.624 nan 8.360 nan 0.000 0.408 113 D N 2.812 123.253 120.400 0.069 0.000 2.558 113 D HA 0.287 4.957 4.640 0.051 0.000 0.221 113 D C -1.051 175.287 176.300 0.063 0.000 1.143 113 D CA -0.074 53.963 54.000 0.060 0.000 1.010 113 D CB -0.249 40.591 40.800 0.068 0.000 1.068 113 D HN 0.465 nan 8.370 nan 0.000 0.511 114 A N 1.506 124.352 122.820 0.043 0.000 2.525 114 A HA 0.693 5.043 4.320 0.051 0.000 0.291 114 A C 0.764 178.359 177.584 0.019 0.000 1.268 114 A CA 0.089 52.147 52.037 0.035 0.000 0.712 114 A CB 0.404 19.426 19.000 0.037 0.000 1.320 114 A HN 0.144 nan 8.150 nan 0.000 0.456 115 E N -1.091 119.116 120.200 0.012 0.000 2.415 115 E HA 0.453 4.833 4.350 0.051 0.000 0.197 115 E C 0.854 177.452 176.600 -0.004 0.000 1.007 115 E CA 0.959 57.361 56.400 0.004 0.000 0.890 115 E CB 0.243 29.944 29.700 0.002 0.000 0.891 115 E HN 2.140 nan 8.360 nan 0.000 0.496 116 G N 0.124 108.921 108.800 -0.005 0.000 2.576 116 G HA2 0.529 4.519 3.960 0.051 0.000 0.290 116 G HA3 0.529 4.519 3.960 0.051 0.000 0.290 116 G C -3.095 171.793 174.900 -0.020 0.000 1.442 116 G CA -0.394 44.693 45.100 -0.022 0.000 0.792 116 G HN 0.047 nan 8.290 nan 0.000 0.491 117 P HA 0.261 nan 4.420 nan 0.000 0.269 117 P C 0.145 177.460 177.300 0.025 0.000 1.209 117 P CA 0.237 63.319 63.100 -0.030 0.000 0.776 117 P CB 0.970 32.552 31.700 -0.196 0.000 0.876 118 T N -1.541 113.056 114.554 0.070 0.000 2.895 118 T HA 0.394 4.775 4.350 0.051 0.000 0.283 118 T C -1.639 173.083 174.700 0.037 0.000 1.014 118 T CA -2.088 60.033 62.100 0.036 0.000 1.037 118 T CB 1.357 70.236 68.868 0.018 0.000 1.006 118 T HN 0.225 nan 8.240 nan 0.000 0.468 119 P HA -0.032 nan 4.420 nan 0.000 0.221 119 P C 1.695 178.990 177.300 -0.008 0.000 1.150 119 P CA 0.341 63.447 63.100 0.009 0.000 0.800 119 P CB 0.168 31.869 31.700 0.002 0.000 0.787 120 L N -0.032 121.180 121.223 -0.019 0.000 1.976 120 L HA -0.148 4.222 4.340 0.051 0.000 0.209 120 L C 2.445 179.277 176.870 -0.065 0.000 1.071 120 L CA 1.736 56.553 54.840 -0.038 0.000 0.746 120 L CB -0.748 41.286 42.059 -0.041 0.000 0.890 120 L HN -0.213 nan 8.230 nan 0.000 0.432 121 V N -0.625 119.241 119.914 -0.080 0.000 2.295 121 V HA -0.259 3.892 4.120 0.051 0.000 0.246 121 V C 2.607 178.575 176.094 -0.210 0.000 1.049 121 V CA 1.936 64.131 62.300 -0.175 0.000 1.024 121 V CB -0.489 31.198 31.823 -0.227 0.000 0.648 121 V HN 0.480 nan 8.190 nan 0.000 0.447 122 S N 0.700 116.365 115.700 -0.057 0.000 2.370 122 S HA -0.174 4.326 4.470 0.051 0.000 0.226 122 S C 2.055 176.615 174.600 -0.066 0.000 1.033 122 S CA 1.548 59.751 58.200 0.006 0.000 1.011 122 S CB -0.760 62.506 63.200 0.111 0.000 0.852 122 S HN 0.708 nan 8.310 nan 0.000 0.457 123 G N 1.282 110.049 108.800 -0.055 0.000 2.402 123 G HA2 -0.116 3.874 3.960 0.051 0.000 0.216 123 G HA3 -0.116 3.874 3.960 0.051 0.000 0.216 123 G C 1.391 176.239 174.900 -0.087 0.000 1.162 123 G CA 0.637 45.705 45.100 -0.053 0.000 0.777 123 G HN 0.446 nan 8.290 nan 0.000 0.539 124 L N -0.011 121.145 121.223 -0.111 0.000 2.046 124 L HA 0.049 4.420 4.340 0.051 0.000 0.208 124 L C 2.808 179.574 176.870 -0.173 0.000 1.077 124 L CA 0.987 55.762 54.840 -0.109 0.000 0.747 124 L CB -0.169 41.837 42.059 -0.087 0.000 0.896 124 L HN 0.196 nan 8.230 nan 0.000 0.432 125 L N -0.296 120.726 121.223 -0.334 0.000 2.012 125 L HA -0.228 4.142 4.340 0.051 0.000 0.210 125 L C 2.834 179.387 176.870 -0.528 0.000 1.073 125 L CA 1.343 55.790 54.840 -0.655 0.000 0.748 125 L CB -0.840 40.499 42.059 -1.199 0.000 0.891 125 L HN 0.370 nan 8.230 nan 0.000 0.431 126 A N -0.304 122.348 122.820 -0.279 0.000 1.978 126 A HA -0.160 4.190 4.320 0.051 0.000 0.220 126 A C 2.343 179.921 177.584 -0.009 0.000 1.170 126 A CA 1.842 53.858 52.037 -0.034 0.000 0.636 126 A CB -0.599 18.415 19.000 0.023 0.000 0.810 126 A HN 0.444 nan 8.150 nan 0.000 0.448 127 A N -0.187 122.605 122.820 -0.047 0.000 2.178 127 A HA 0.175 4.525 4.320 0.051 0.000 0.211 127 A C 2.266 179.837 177.584 -0.022 0.000 1.157 127 A CA 1.329 53.352 52.037 -0.023 0.000 0.780 127 A CB -0.631 18.353 19.000 -0.028 0.000 0.828 127 A HN 0.890 nan 8.150 nan 0.000 0.476 128 S N -0.828 114.848 115.700 -0.039 0.000 2.399 128 S HA 0.184 4.685 4.470 0.051 0.000 0.231 128 S C 1.702 176.301 174.600 -0.001 0.000 1.022 128 S CA 1.511 59.697 58.200 -0.022 0.000 0.983 128 S CB -0.728 62.465 63.200 -0.010 0.000 0.803 128 S HN 1.899 nan 8.310 nan 0.000 0.480 129 G N 0.631 109.452 108.800 0.035 0.000 2.148 129 G HA2 -0.221 3.770 3.960 0.051 0.000 0.254 129 G HA3 -0.221 3.770 3.960 0.051 0.000 0.254 129 G C -0.051 174.881 174.900 0.053 0.000 0.981 129 G CA 0.511 45.636 45.100 0.042 0.000 0.670 129 G HN 0.588 nan 8.290 nan 0.000 0.528 130 L N -0.548 120.738 121.223 0.106 0.000 2.400 130 L HA 0.749 5.119 4.340 0.051 0.000 0.264 130 L C 0.701 177.690 176.870 0.199 0.000 1.061 130 L CA -1.385 53.521 54.840 0.110 0.000 0.799 130 L CB 1.004 43.132 42.059 0.116 0.000 1.240 130 L HN 0.107 nan 8.230 nan 0.000 0.461 131 L N 2.300 123.554 121.223 0.052 0.000 2.281 131 L HA 0.452 4.823 4.340 0.051 0.000 0.285 131 L C -0.707 176.145 176.870 -0.030 0.000 1.074 131 L CA 0.308 55.073 54.840 -0.125 0.000 0.817 131 L CB 0.025 41.915 42.059 -0.281 0.000 1.168 131 L HN 0.423 nan 8.230 nan 0.000 0.434 132 F N 1.463 121.318 119.950 -0.159 0.000 2.662 132 F HA 0.830 5.387 4.527 0.050 0.000 0.312 132 F C -0.992 174.821 175.800 0.023 0.000 1.113 132 F CA -0.737 57.272 58.000 0.015 0.000 0.951 132 F CB 1.552 40.582 39.000 0.050 0.000 1.344 132 F HN 0.240 nan 8.300 nan 0.000 0.462 133 T N 0.547 115.200 114.554 0.165 0.000 2.937 133 T HA 0.247 4.627 4.350 0.051 0.000 0.297 133 T C -1.693 173.014 174.700 0.011 0.000 0.991 133 T CA -0.436 61.610 62.100 -0.089 0.000 0.990 133 T CB 0.531 69.089 68.868 -0.517 0.000 0.991 133 T HN 0.874 nan 8.240 nan 0.000 0.440 134 H N 3.902 122.970 119.070 -0.004 0.000 2.604 134 H HA 0.663 5.249 4.556 0.050 0.000 0.306 134 H C -0.788 174.455 175.328 -0.141 0.000 1.075 134 H CA -0.731 55.288 56.048 -0.048 0.000 1.357 134 H CB 0.510 30.309 29.762 0.063 0.000 1.426 134 H HN 0.397 nan 8.280 nan 0.000 0.470 135 L N 4.836 126.144 121.223 0.142 0.000 2.309 135 L HA 0.612 4.982 4.340 0.051 0.000 0.261 135 L C -0.995 175.911 176.870 0.059 0.000 1.021 135 L CA -1.188 53.654 54.840 0.004 0.000 0.823 135 L CB 2.375 44.395 42.059 -0.065 0.000 1.366 135 L HN 0.392 nan 8.230 nan 0.000 0.423 136 V N 1.332 121.248 119.914 0.004 0.000 2.777 136 V HA 0.647 4.797 4.120 0.051 0.000 0.306 136 V C -1.192 174.911 176.094 0.014 0.000 1.112 136 V CA -0.636 61.671 62.300 0.013 0.000 0.917 136 V CB 2.548 34.358 31.823 -0.023 0.000 1.018 136 V HN 0.450 nan 8.190 nan 0.000 0.426 137 V N 5.708 125.635 119.914 0.022 0.000 2.882 137 V HA 0.563 4.713 4.120 0.051 0.000 0.295 137 V C -1.520 174.585 176.094 0.018 0.000 1.273 137 V CA -0.450 61.862 62.300 0.022 0.000 0.949 137 V CB 2.008 33.850 31.823 0.031 0.000 1.071 137 V HN 0.844 nan 8.190 nan 0.000 0.432 138 L N 5.587 126.817 121.223 0.012 0.000 2.395 138 L HA 0.649 5.019 4.340 0.051 0.000 0.269 138 L C 0.578 177.447 176.870 -0.001 0.000 1.133 138 L CA 0.923 55.767 54.840 0.007 0.000 0.812 138 L CB 1.597 43.658 42.059 0.003 0.000 1.125 138 L HN 0.814 nan 8.230 nan 0.000 0.452 139 T N 6.175 120.721 114.554 -0.012 0.000 2.794 139 T HA 0.363 4.743 4.350 0.051 0.000 0.296 139 T C -1.977 172.707 174.700 -0.027 0.000 0.949 139 T CA -0.693 61.392 62.100 -0.025 0.000 1.101 139 T CB 0.452 69.290 68.868 -0.050 0.000 0.905 139 T HN 0.629 nan 8.240 nan 0.000 0.516 153 V N 0.773 120.827 119.914 0.233 0.000 2.530 153 V HA 0.568 4.718 4.120 0.051 0.000 0.282 153 V C 0.362 176.548 176.094 0.154 0.000 1.048 153 V CA 0.518 62.909 62.300 0.152 0.000 0.997 153 V CB -0.028 31.862 31.823 0.110 0.000 0.987 153 V HN 1.012 nan 8.190 nan 0.000 0.477 154 H N 5.491 124.621 119.070 0.101 0.000 2.432 154 H HA 0.646 5.232 4.556 0.051 0.000 0.226 154 H C -2.053 173.292 175.328 0.027 0.000 1.634 154 H CA -1.213 54.869 56.048 0.058 0.000 1.253 154 H CB -0.412 29.372 29.762 0.035 0.000 1.584 154 H HN 0.872 nan 8.280 nan 0.000 0.545 155 P HA 0.283 nan 4.420 nan 0.000 0.271 155 P C -0.589 176.693 177.300 -0.031 0.000 1.218 155 P CA -0.264 62.843 63.100 0.011 0.000 0.780 155 P CB 1.476 33.193 31.700 0.029 0.000 0.901 156 R N 0.264 120.730 120.500 -0.057 0.000 2.562 156 R HA 0.538 4.908 4.340 0.051 0.000 0.298 156 R C 0.899 177.134 176.300 -0.108 0.000 0.961 156 R CA -0.013 56.029 56.100 -0.097 0.000 0.881 156 R CB 1.353 31.587 30.300 -0.111 0.000 1.159 156 R HN 0.783 nan 8.270 nan 0.000 0.450 157 G N 0.811 109.545 108.800 -0.110 0.000 2.168 157 G HA2 -0.297 3.693 3.960 0.051 0.000 0.263 157 G HA3 -0.297 3.693 3.960 0.051 0.000 0.263 157 G C 0.751 175.584 174.900 -0.112 0.000 0.977 157 G CA 0.469 45.513 45.100 -0.093 0.000 0.659 157 G HN 0.414 nan 8.290 nan 0.000 0.533 158 V N 0.251 120.101 119.914 -0.106 0.000 2.255 158 V HA -0.176 3.974 4.120 0.051 0.000 0.247 158 V C 2.534 178.625 176.094 -0.006 0.000 1.051 158 V CA 2.945 65.190 62.300 -0.090 0.000 1.018 158 V CB -0.409 31.402 31.823 -0.021 0.000 0.641 158 V HN 0.556 nan 8.190 nan 0.000 0.445 159 E N 0.017 120.223 120.200 0.009 0.000 2.110 159 E HA -0.246 4.134 4.350 0.051 0.000 0.193 159 E C 2.142 178.772 176.600 0.049 0.000 0.988 159 E CA 1.420 57.842 56.400 0.036 0.000 0.804 159 E CB -0.203 29.510 29.700 0.022 0.000 0.745 159 E HN 0.626 nan 8.360 nan 0.000 0.458 160 Q N -0.053 119.764 119.800 0.030 0.000 2.079 160 Q HA -0.010 4.360 4.340 0.051 0.000 0.200 160 Q C 2.199 178.254 176.000 0.091 0.000 0.974 160 Q CA 1.489 57.321 55.803 0.047 0.000 0.840 160 Q CB -0.134 28.620 28.738 0.027 0.000 0.898 160 Q HN 0.215 nan 8.270 nan 0.000 0.430 161 R N 0.201 120.752 120.500 0.084 0.000 2.081 161 R HA -0.041 4.329 4.340 0.051 0.000 0.235 161 R C 1.675 178.158 176.300 0.304 0.000 1.131 161 R CA 1.210 57.429 56.100 0.200 0.000 0.960 161 R CB -0.261 30.027 30.300 -0.020 0.000 0.856 161 R HN 0.298 nan 8.270 nan 0.000 0.436 162 N N 0.944 119.787 118.700 0.238 0.000 2.244 162 N HA -0.145 4.625 4.740 0.051 0.000 0.183 162 N C 1.575 177.189 175.510 0.174 0.000 1.016 162 N CA 1.024 54.203 53.050 0.216 0.000 0.866 162 N CB -0.083 38.497 38.487 0.156 0.000 0.980 162 N HN 0.041 nan 8.380 nan 0.000 0.430 163 K N 1.417 121.906 120.400 0.148 0.000 2.057 163 K HA 0.065 4.415 4.320 0.051 0.000 0.207 163 K C 1.750 178.460 176.600 0.183 0.000 1.049 163 K CA 1.240 57.608 56.287 0.135 0.000 0.931 163 K CB -0.519 32.040 32.500 0.097 0.000 0.714 163 K HN 0.096 nan 8.250 nan 0.000 0.440 164 A N 0.440 123.380 122.820 0.200 0.000 1.930 164 A HA -0.071 4.279 4.320 0.051 0.000 0.217 164 A C 2.190 179.950 177.584 0.293 0.000 1.175 164 A CA 1.382 53.561 52.037 0.235 0.000 0.627 164 A CB -0.595 18.532 19.000 0.211 0.000 0.815 164 A HN 0.316 nan 8.150 nan 0.000 0.443 165 L N -0.569 120.818 121.223 0.272 0.000 2.093 165 L HA -0.178 4.193 4.340 0.051 0.000 0.208 165 L C 2.062 179.021 176.870 0.147 0.000 1.085 165 L CA 1.303 56.273 54.840 0.216 0.000 0.755 165 L CB -0.591 41.593 42.059 0.208 0.000 0.904 165 L HN 0.313 nan 8.230 nan 0.000 0.435 166 D N -0.751 119.741 120.400 0.153 0.000 2.097 166 D HA -0.246 4.424 4.640 0.051 0.000 0.195 166 D C 1.678 178.051 176.300 0.122 0.000 0.989 166 D CA 1.174 55.241 54.000 0.110 0.000 0.827 166 D CB -0.286 40.581 40.800 0.112 0.000 0.966 166 D HN 0.392 nan 8.370 nan 0.000 0.456 167 W N 1.646 122.955 121.300 0.015 0.000 2.335 167 W HA -0.133 4.554 4.660 0.045 0.000 0.311 167 W C 2.066 178.570 176.519 -0.025 0.000 1.213 167 W CA 1.176 58.522 57.345 0.002 0.000 1.274 167 W CB -0.494 28.974 29.460 0.012 0.000 1.148 167 W HN -0.082 nan 8.180 nan 0.000 0.498 168 L N 0.334 121.581 121.223 0.040 0.000 2.127 168 L HA -0.163 4.207 4.340 0.051 0.000 0.211 168 L C 2.077 178.786 176.870 -0.269 0.000 1.089 168 L CA 1.380 56.089 54.840 -0.219 0.000 0.757 168 L CB -0.612 41.419 42.059 -0.047 0.000 0.899 168 L HN -0.101 nan 8.230 nan 0.000 0.434 169 R N -0.179 120.231 120.500 -0.151 0.000 2.391 169 R HA 0.146 4.516 4.340 0.051 0.000 0.249 169 R C 1.050 177.260 176.300 -0.150 0.000 0.957 169 R CA 0.513 56.536 56.100 -0.128 0.000 1.093 169 R CB 0.147 30.410 30.300 -0.061 0.000 1.156 169 R HN 0.372 nan 8.270 nan 0.000 0.526 170 G N 1.426 110.080 108.800 -0.244 0.000 2.160 170 G HA2 -0.342 3.648 3.960 0.051 0.000 0.251 170 G HA3 -0.342 3.648 3.960 0.051 0.000 0.251 170 G C 0.641 175.466 174.900 -0.125 0.000 1.008 170 G CA 0.052 45.019 45.100 -0.222 0.000 0.724 170 G HN 0.393 nan 8.290 nan 0.000 0.514 171 R N 0.219 120.674 120.500 -0.074 0.000 2.356 171 R HA 0.433 4.803 4.340 0.051 0.000 0.234 171 R C 1.832 178.157 176.300 0.042 0.000 0.929 171 R CA 0.565 56.661 56.100 -0.007 0.000 1.084 171 R CB -0.017 30.294 30.300 0.018 0.000 1.105 171 R HN 1.306 nan 8.270 nan 0.000 0.515 172 G N 0.113 108.939 108.800 0.044 0.000 2.601 172 G HA2 -0.192 3.798 3.960 0.051 0.000 0.261 172 G HA3 -0.192 3.798 3.960 0.051 0.000 0.261 172 G C 0.594 175.670 174.900 0.293 0.000 1.289 172 G CA -0.058 45.144 45.100 0.170 0.000 0.920 172 G HN 0.546 nan 8.290 nan 0.000 0.571 173 G N -2.463 106.473 108.800 0.227 0.000 2.168 173 G HA2 0.350 4.340 3.960 0.051 0.000 0.197 173 G HA3 0.350 4.340 3.960 0.051 0.000 0.197 173 G C 0.635 175.592 174.900 0.096 0.000 0.997 173 G CA 1.063 46.255 45.100 0.153 0.000 0.658 173 G HN 2.525 nan 8.290 nan 0.000 0.513 174 A N 0.627 123.527 122.820 0.133 0.000 2.354 174 A HA 0.682 5.032 4.320 0.051 0.000 0.281 174 A C 1.546 179.117 177.584 -0.022 0.000 1.174 174 A CA 0.511 52.541 52.037 -0.010 0.000 0.828 174 A CB 0.768 19.803 19.000 0.057 0.000 1.099 174 A HN 1.585 nan 8.150 nan 0.000 0.516 175 V N 0.994 120.850 119.914 -0.096 0.000 3.647 175 V HA 0.593 4.743 4.120 0.051 0.000 0.279 175 V C 0.692 176.714 176.094 -0.120 0.000 1.314 175 V CA 0.659 62.875 62.300 -0.140 0.000 1.125 175 V CB -0.811 30.846 31.823 -0.275 0.000 0.907 175 V HN 1.432 nan 8.190 nan 0.000 0.434 176 G N -2.205 106.569 108.800 -0.042 0.000 2.466 176 G HA2 0.614 4.605 3.960 0.051 0.000 0.291 176 G HA3 0.614 4.605 3.960 0.051 0.000 0.291 176 G C -0.085 174.844 174.900 0.047 0.000 1.460 176 G CA 0.147 45.283 45.100 0.061 0.000 0.791 176 G HN 1.465 nan 8.290 nan 0.000 0.505 177 G N -0.451 108.304 108.800 -0.076 0.000 2.553 177 G HA2 -0.086 3.904 3.960 0.051 0.000 0.242 177 G HA3 -0.086 3.904 3.960 0.051 0.000 0.242 177 G C -0.058 174.666 174.900 -0.293 0.000 1.277 177 G CA 0.080 44.842 45.100 -0.564 0.000 0.910 177 G HN 0.955 nan 8.290 nan 0.000 0.576 178 E N 1.823 121.854 120.200 -0.280 0.000 2.292 178 E HA 0.377 4.757 4.350 0.051 0.000 0.265 178 E C 1.602 178.312 176.600 0.183 0.000 1.093 178 E CA 0.691 57.090 56.400 -0.001 0.000 0.922 178 E CB 0.823 30.600 29.700 0.128 0.000 1.001 178 E HN 0.823 nan 8.360 nan 0.000 0.444 179 K N 3.660 124.176 120.400 0.193 0.000 2.167 179 K HA -0.053 4.297 4.320 0.051 0.000 0.203 179 K C 0.586 177.492 176.600 0.509 0.000 1.052 179 K CA 0.965 57.434 56.287 0.304 0.000 0.956 179 K CB -0.040 32.559 32.500 0.165 0.000 0.735 179 K HN 0.365 nan 8.250 nan 0.000 0.451 180 D N 1.077 121.685 120.400 0.348 0.000 2.232 180 D HA 0.249 4.920 4.640 0.051 0.000 0.242 180 D C -2.464 173.870 176.300 0.057 0.000 1.093 180 D CA -1.597 52.493 54.000 0.150 0.000 0.845 180 D CB 1.814 42.650 40.800 0.060 0.000 1.124 180 D HN 0.240 nan 8.370 nan 0.000 0.467 181 P HA 0.235 nan 4.420 nan 0.000 0.276 181 P C -2.548 174.524 177.300 -0.381 0.000 1.252 181 P CA -1.258 61.217 63.100 -1.042 0.000 0.802 181 P CB 0.102 30.798 31.700 -1.674 0.000 1.035 182 P HA 0.168 nan 4.420 nan 0.000 0.268 182 P C -2.220 174.985 177.300 -0.157 0.000 1.205 182 P CA -0.980 62.058 63.100 -0.103 0.000 0.771 182 P CB -0.731 30.938 31.700 -0.051 0.000 0.858 183 P HA 0.337 nan 4.420 nan 0.000 0.276 183 P C -2.632 174.622 177.300 -0.076 0.000 1.261 183 P CA -2.033 61.013 63.100 -0.090 0.000 0.800 183 P CB -0.838 30.829 31.700 -0.054 0.000 1.066 184 P HA 0.102 nan 4.420 nan 0.000 0.267 184 P C 1.008 178.289 177.300 -0.031 0.000 1.200 184 P CA 1.289 64.357 63.100 -0.053 0.000 0.772 184 P CB -0.162 31.511 31.700 -0.046 0.000 0.855 185 G N 0.855 109.642 108.800 -0.022 0.000 2.241 185 G HA2 -0.225 3.765 3.960 0.051 0.000 0.244 185 G HA3 -0.225 3.765 3.960 0.051 0.000 0.244 185 G C 0.352 175.254 174.900 0.003 0.000 0.998 185 G CA 0.108 45.204 45.100 -0.006 0.000 0.621 185 G HN 0.626 nan 8.290 nan 0.000 0.519 186 T N 2.057 116.608 114.554 -0.004 0.000 2.888 186 T HA 0.550 4.930 4.350 0.051 0.000 0.301 186 T C 0.608 175.324 174.700 0.027 0.000 1.001 186 T CA 1.049 63.158 62.100 0.016 0.000 1.147 186 T CB 1.217 70.092 68.868 0.012 0.000 0.931 186 T HN 1.158 nan 8.240 nan 0.000 0.541 187 Q N 1.380 121.210 119.800 0.049 0.000 2.267 187 Q HA 0.632 5.002 4.340 0.051 0.000 0.255 187 Q C 0.260 176.317 176.000 0.095 0.000 0.923 187 Q CA -0.418 55.419 55.803 0.057 0.000 0.925 187 Q CB 1.363 30.131 28.738 0.049 0.000 1.195 187 Q HN 1.148 nan 8.270 nan 0.000 0.417 188 G N -0.907 107.954 108.800 0.102 0.000 2.559 188 G HA2 0.594 4.584 3.960 0.051 0.000 0.291 188 G HA3 0.594 4.584 3.960 0.051 0.000 0.291 188 G C -1.596 173.395 174.900 0.151 0.000 1.424 188 G CA 0.223 45.433 45.100 0.183 0.000 0.786 188 G HN 1.513 nan 8.290 nan 0.000 0.485 189 V N -0.214 119.825 119.914 0.208 0.000 2.709 189 V HA 0.756 4.906 4.120 0.051 0.000 0.308 189 V C -0.972 175.259 176.094 0.228 0.000 1.062 189 V CA -0.616 61.792 62.300 0.180 0.000 0.901 189 V CB 1.875 33.784 31.823 0.143 0.000 1.003 189 V HN 0.800 nan 8.190 nan 0.000 0.425 190 V N 7.075 127.091 119.914 0.170 0.000 2.435 190 V HA 0.506 4.657 4.120 0.051 0.000 0.290 190 V C -0.901 175.223 176.094 0.050 0.000 1.030 190 V CA -0.545 61.800 62.300 0.076 0.000 0.881 190 V CB 1.482 33.271 31.823 -0.057 0.000 0.983 190 V HN 0.865 nan 8.190 nan 0.000 0.445 191 Y N 4.203 124.389 120.300 -0.189 0.000 2.391 191 Y HA 0.627 5.206 4.550 0.048 0.000 0.341 191 Y C -1.082 174.635 175.900 -0.305 0.000 0.965 191 Y CA -1.061 56.950 58.100 -0.149 0.000 1.067 191 Y CB 1.732 40.228 38.460 0.060 0.000 1.199 191 Y HN 0.562 nan 8.280 nan 0.000 0.450 192 F N 5.458 125.169 119.950 -0.399 0.000 2.335 192 F HA 0.574 5.136 4.527 0.058 0.000 0.365 192 F C 0.212 175.660 175.800 -0.588 0.000 1.122 192 F CA -0.529 57.276 58.000 -0.324 0.000 1.151 192 F CB 1.006 39.917 39.000 -0.149 0.000 1.282 192 F HN 0.568 nan 8.300 nan 0.000 0.513 193 A N 3.301 125.961 122.820 -0.266 0.000 2.277 193 A HA 0.468 4.819 4.320 0.051 0.000 0.318 193 A C -0.421 177.255 177.584 0.154 0.000 1.339 193 A CA -0.862 51.096 52.037 -0.131 0.000 0.875 193 A CB 0.051 18.888 19.000 -0.272 0.000 1.158 193 A HN 0.510 nan 8.150 nan 0.000 0.514 194 D N 1.644 122.169 120.400 0.208 0.000 2.400 194 D HA 0.082 4.752 4.640 0.051 0.000 0.238 194 D C 0.827 177.281 176.300 0.256 0.000 1.157 194 D CA 0.317 54.427 54.000 0.182 0.000 0.889 194 D CB 0.902 41.765 40.800 0.106 0.000 1.199 194 D HN 0.679 nan 8.370 nan 0.000 0.436 195 D N -0.094 120.430 120.400 0.206 0.000 2.378 195 D HA -0.139 4.531 4.640 0.051 0.000 0.227 195 D C 0.514 176.911 176.300 0.162 0.000 1.012 195 D CA 0.407 54.537 54.000 0.217 0.000 0.905 195 D CB 0.019 40.930 40.800 0.185 0.000 0.895 195 D HN 0.394 nan 8.370 nan 0.000 0.532 196 D N -1.292 119.172 120.400 0.106 0.000 2.449 196 D HA -0.031 4.639 4.640 0.051 0.000 0.210 196 D C 0.293 176.573 176.300 -0.033 0.000 1.094 196 D CA -0.400 53.619 54.000 0.031 0.000 0.846 196 D CB -0.516 40.281 40.800 -0.005 0.000 1.003 196 D HN -0.107 nan 8.370 nan 0.000 0.504 197 N N 0.731 119.388 118.700 -0.071 0.000 2.288 197 N HA 0.132 4.903 4.740 0.051 0.000 0.237 197 N C -0.199 175.116 175.510 -0.325 0.000 1.311 197 N CA 0.500 53.395 53.050 -0.258 0.000 0.909 197 N CB 0.483 38.710 38.487 -0.433 0.000 1.167 197 N HN -0.036 nan 8.380 nan 0.000 0.476 198 T N 1.228 115.596 114.554 -0.310 0.000 2.779 198 T HA 0.457 4.837 4.350 0.051 0.000 0.280 198 T C -0.904 173.721 174.700 -0.126 0.000 0.987 198 T CA -0.313 61.720 62.100 -0.111 0.000 0.966 198 T CB 0.141 69.023 68.868 0.022 0.000 0.933 198 T HN 0.206 nan 8.240 nan 0.000 0.442 199 Y N 1.367 121.841 120.300 0.290 0.000 2.350 199 Y HA 0.479 5.061 4.550 0.054 0.000 0.338 199 Y C 0.836 176.893 175.900 0.261 0.000 0.961 199 Y CA -1.189 57.062 58.100 0.252 0.000 1.100 199 Y CB 1.365 39.973 38.460 0.247 0.000 1.179 199 Y HN 0.657 nan 8.280 nan 0.000 0.454 200 S N 2.497 118.415 115.700 0.364 0.000 2.601 200 S HA 0.257 4.757 4.470 0.051 0.000 0.271 200 S C 1.207 175.938 174.600 0.219 0.000 1.305 200 S CA -0.854 57.515 58.200 0.282 0.000 1.022 200 S CB 1.223 64.580 63.200 0.262 0.000 0.940 200 S HN 0.919 nan 8.310 nan 0.000 0.525 201 R N 1.301 121.929 120.500 0.214 0.000 2.152 201 R HA -0.093 4.277 4.340 0.051 0.000 0.232 201 R C 1.361 177.767 176.300 0.178 0.000 1.117 201 R CA 1.613 57.867 56.100 0.255 0.000 0.981 201 R CB -0.568 29.807 30.300 0.124 0.000 0.870 201 R HN 0.792 nan 8.270 nan 0.000 0.451 202 E N 1.042 121.278 120.200 0.061 0.000 2.110 202 E HA -0.186 4.194 4.350 0.051 0.000 0.193 202 E C 1.967 178.479 176.600 -0.147 0.000 0.988 202 E CA 1.157 57.548 56.400 -0.016 0.000 0.804 202 E CB -0.159 29.526 29.700 -0.025 0.000 0.745 202 E HN 0.245 nan 8.360 nan 0.000 0.458 203 L N 0.394 121.432 121.223 -0.308 0.000 2.043 203 L HA -0.219 4.151 4.340 0.051 0.000 0.212 203 L C 1.893 178.303 176.870 -0.767 0.000 1.075 203 L CA 1.719 56.151 54.840 -0.681 0.000 0.752 203 L CB -0.371 41.156 42.059 -0.887 0.000 0.891 203 L HN 0.046 nan 8.230 nan 0.000 0.432 204 F N -0.345 119.408 119.950 -0.328 0.000 2.234 204 F HA -0.137 4.414 4.527 0.041 0.000 0.299 204 F C 2.426 178.077 175.800 -0.249 0.000 1.087 204 F CA 0.966 58.776 58.000 -0.317 0.000 1.340 204 F CB -0.459 38.398 39.000 -0.238 0.000 1.031 204 F HN 0.111 nan 8.300 nan 0.000 0.500 205 E N 0.293 120.484 120.200 -0.016 0.000 2.208 205 E HA -0.124 4.257 4.350 0.051 0.000 0.193 205 E C 2.024 178.688 176.600 0.106 0.000 0.988 205 E CA 0.663 57.079 56.400 0.026 0.000 0.828 205 E CB -0.337 29.438 29.700 0.125 0.000 0.763 205 E HN 0.429 nan 8.360 nan 0.000 0.478 206 E N 0.516 120.688 120.200 -0.047 0.000 2.106 206 E HA -0.105 4.275 4.350 0.051 0.000 0.192 206 E C 2.150 178.765 176.600 0.026 0.000 0.984 206 E CA 0.932 57.324 56.400 -0.015 0.000 0.806 206 E CB -0.254 29.294 29.700 -0.254 0.000 0.750 206 E HN 0.455 nan 8.360 nan 0.000 0.458 207 M N -1.093 118.403 119.600 -0.175 0.000 2.558 207 M HA 0.185 4.696 4.480 0.051 0.000 0.255 207 M C 1.970 178.280 176.300 0.016 0.000 1.113 207 M CA 0.772 56.071 55.300 -0.002 0.000 1.097 207 M CB 0.016 32.551 32.600 -0.108 0.000 1.426 207 M HN -0.187 nan 8.290 nan 0.000 0.488 208 R N 0.693 121.109 120.500 -0.139 0.000 2.193 208 R HA -0.049 4.321 4.340 0.051 0.000 0.229 208 R C -0.092 175.941 176.300 -0.445 0.000 1.110 208 R CA 0.893 56.760 56.100 -0.388 0.000 0.988 208 R CB 0.206 30.047 30.300 -0.766 0.000 0.871 208 R HN 0.519 nan 8.270 nan 0.000 0.458 209 W N 1.158 122.497 121.300 0.066 0.000 2.296 209 W HA 0.277 4.984 4.660 0.079 0.000 0.333 209 W C -0.950 175.632 176.519 0.106 0.000 0.931 209 W CA -0.458 56.931 57.345 0.075 0.000 1.538 209 W CB 1.004 30.497 29.460 0.056 0.000 1.417 209 W HN -0.192 nan 8.180 nan 0.000 0.380 210 T N 0.937 115.631 114.554 0.233 0.000 2.881 210 T HA 0.388 4.769 4.350 0.051 0.000 0.291 210 T C 1.017 175.821 174.700 0.173 0.000 0.990 210 T CA -0.373 61.858 62.100 0.219 0.000 0.976 210 T CB 2.064 71.066 68.868 0.223 0.000 0.970 210 T HN 0.396 nan 8.240 nan 0.000 0.438 211 R N 1.811 122.407 120.500 0.161 0.000 2.105 211 R HA 0.571 4.941 4.340 0.051 0.000 0.214 211 R C 1.698 178.065 176.300 0.112 0.000 1.091 211 R CA 1.220 57.396 56.100 0.126 0.000 1.007 211 R CB -0.850 29.519 30.300 0.114 0.000 0.912 211 R HN 0.747 nan 8.270 nan 0.000 0.450 212 G N -1.192 107.681 108.800 0.120 0.000 2.449 212 G HA2 0.425 4.416 3.960 0.051 0.000 0.192 212 G HA3 0.425 4.416 3.960 0.051 0.000 0.192 212 G C -0.667 174.312 174.900 0.131 0.000 1.776 212 G CA 0.768 45.933 45.100 0.108 0.000 0.699 212 G HN 0.355 nan 8.290 nan 0.000 0.745 213 V N 1.870 121.866 119.914 0.136 0.000 2.525 213 V HA 0.566 4.717 4.120 0.051 0.000 0.299 213 V C -0.395 175.799 176.094 0.167 0.000 1.034 213 V CA -0.727 61.667 62.300 0.157 0.000 0.863 213 V CB 1.455 33.334 31.823 0.093 0.000 0.999 213 V HN 0.713 nan 8.190 nan 0.000 0.423 214 S N 4.258 120.080 115.700 0.203 0.000 2.651 214 S HA 0.944 5.444 4.470 0.051 0.000 0.291 214 S C -0.440 174.138 174.600 -0.038 0.000 1.141 214 S CA -0.644 57.673 58.200 0.195 0.000 1.027 214 S CB 2.124 65.552 63.200 0.380 0.000 1.043 214 S HN 1.331 nan 8.310 nan 0.000 0.530 215 V N -1.975 117.901 119.914 -0.063 0.000 3.114 215 V HA 0.993 5.143 4.120 0.051 0.000 0.308 215 V C -1.641 174.409 176.094 -0.073 0.000 1.168 215 V CA -1.153 60.926 62.300 -0.367 0.000 1.015 215 V CB 0.811 32.599 31.823 -0.058 0.000 1.050 215 V HN 1.294 nan 8.190 nan 0.000 0.433 216 W N 0.234 121.632 121.300 0.164 0.000 3.066 216 W HA 0.911 5.593 4.660 0.036 0.000 0.330 216 W C -3.365 173.215 176.519 0.103 0.000 1.253 216 W CA -2.030 55.366 57.345 0.085 0.000 1.187 216 W CB 0.229 29.695 29.460 0.011 0.000 1.434 216 W HN 0.480 nan 8.180 nan 0.000 0.572 217 P HA 0.302 nan 4.420 nan 0.000 0.272 217 P C -0.882 176.554 177.300 0.227 0.000 1.230 217 P CA -0.134 63.105 63.100 0.231 0.000 0.788 217 P CB 0.991 32.726 31.700 0.057 0.000 0.949 218 V N 1.602 121.646 119.914 0.217 0.000 2.531 218 V HA 0.583 4.734 4.120 0.051 0.000 0.301 218 V C 0.621 176.790 176.094 0.126 0.000 1.034 218 V CA -0.575 61.809 62.300 0.139 0.000 0.865 218 V CB 1.747 33.681 31.823 0.184 0.000 0.995 218 V HN 0.724 nan 8.190 nan 0.000 0.424 219 G N 3.181 111.957 108.800 -0.040 0.000 2.448 219 G HA2 0.539 4.529 3.960 0.051 0.000 0.285 219 G HA3 0.539 4.529 3.960 0.051 0.000 0.285 219 G C 0.083 175.122 174.900 0.232 0.000 1.176 219 G CA -0.690 44.471 45.100 0.102 0.000 0.852 219 G HN 1.066 nan 8.290 nan 0.000 0.530 220 L N -1.122 120.254 121.223 0.256 0.000 3.677 220 L HA -0.165 4.205 4.340 0.051 0.000 0.464 220 L C -0.015 176.947 176.870 0.153 0.000 1.278 220 L CA -0.162 54.804 54.840 0.210 0.000 0.806 220 L CB -2.001 40.212 42.059 0.256 0.000 1.610 220 L HN 0.431 nan 8.230 nan 0.000 0.867 221 V N -0.922 119.034 119.914 0.070 0.000 3.114 221 V HA 0.840 4.990 4.120 0.051 0.000 0.308 221 V C 1.208 177.242 176.094 -0.102 0.000 1.168 221 V CA 0.529 62.780 62.300 -0.083 0.000 1.015 221 V CB 2.008 33.764 31.823 -0.112 0.000 1.050 221 V HN 0.667 nan 8.190 nan 0.000 0.433 222 G N 2.906 111.587 108.800 -0.198 0.000 2.233 222 G HA2 0.001 3.991 3.960 0.051 0.000 0.270 222 G HA3 0.001 3.991 3.960 0.051 0.000 0.270 222 G C 1.442 176.280 174.900 -0.104 0.000 1.011 222 G CA 1.122 46.127 45.100 -0.158 0.000 0.762 222 G HN 2.637 nan 8.290 nan 0.000 0.511 223 G N -2.121 106.619 108.800 -0.101 0.000 2.153 223 G HA2 -0.186 3.804 3.960 0.051 0.000 0.252 223 G HA3 -0.186 3.804 3.960 0.051 0.000 0.252 223 G C 0.291 175.176 174.900 -0.025 0.000 0.994 223 G CA 0.873 45.941 45.100 -0.054 0.000 0.698 223 G HN 1.399 nan 8.290 nan 0.000 0.521 224 L N -1.857 119.350 121.223 -0.026 0.000 2.301 224 L HA 0.575 4.945 4.340 0.051 0.000 0.264 224 L C 1.845 178.738 176.870 0.038 0.000 1.016 224 L CA -1.313 53.511 54.840 -0.027 0.000 0.821 224 L CB 1.067 43.057 42.059 -0.116 0.000 1.346 224 L HN -0.023 nan 8.230 nan 0.000 0.429 225 R N 0.573 121.106 120.500 0.055 0.000 2.096 225 R HA -0.053 4.318 4.340 0.051 0.000 0.235 225 R C -0.548 175.923 176.300 0.285 0.000 1.127 225 R CA 1.562 57.760 56.100 0.163 0.000 0.968 225 R CB 0.103 30.518 30.300 0.192 0.000 0.861 225 R HN 0.522 nan 8.270 nan 0.000 0.440 226 F N -2.090 117.951 119.950 0.152 0.000 2.688 226 F HA 0.449 5.006 4.527 0.051 0.000 0.308 226 F C -1.584 174.337 175.800 0.202 0.000 1.117 226 F CA -1.411 56.673 58.000 0.140 0.000 0.976 226 F CB 1.295 40.361 39.000 0.110 0.000 1.291 226 F HN -0.288 nan 8.300 nan 0.000 0.439 227 E N 1.495 121.888 120.200 0.321 0.000 2.238 227 E HA 0.769 5.149 4.350 0.051 0.000 0.267 227 E C -0.782 176.070 176.600 0.420 0.000 0.887 227 E CA -1.057 55.464 56.400 0.202 0.000 0.769 227 E CB 2.147 31.896 29.700 0.083 0.000 1.187 227 E HN 1.242 nan 8.360 nan 0.000 0.416 228 G N 3.143 112.205 108.800 0.437 0.000 2.547 228 G HA2 0.337 4.327 3.960 0.051 0.000 0.291 228 G HA3 0.337 4.327 3.960 0.051 0.000 0.291 228 G C -3.118 172.011 174.900 0.383 0.000 1.471 228 G CA -1.039 44.317 45.100 0.426 0.000 0.798 228 G HN 0.342 nan 8.290 nan 0.000 0.504 229 P HA 0.253 nan 4.420 nan 0.000 0.272 229 P C -0.621 176.678 177.300 -0.001 0.000 1.223 229 P CA 0.029 63.135 63.100 0.009 0.000 0.784 229 P CB 0.625 32.292 31.700 -0.054 0.000 0.923 230 Q N 0.692 120.416 119.800 -0.127 0.000 2.290 230 Q HA 0.475 4.845 4.340 0.051 0.000 0.259 230 Q C -0.960 174.983 176.000 -0.095 0.000 0.941 230 Q CA -0.740 55.032 55.803 -0.052 0.000 0.912 230 Q CB 1.348 30.062 28.738 -0.039 0.000 1.244 230 Q HN 0.182 nan 8.270 nan 0.000 0.441 231 V N 2.899 122.786 119.914 -0.044 0.000 2.495 231 V HA 0.397 4.548 4.120 0.051 0.000 0.298 231 V C -0.594 175.481 176.094 -0.031 0.000 1.031 231 V CA -0.673 61.601 62.300 -0.044 0.000 0.871 231 V CB 1.769 33.580 31.823 -0.020 0.000 0.988 231 V HN 0.719 nan 8.190 nan 0.000 0.432 232 Q N 2.447 122.226 119.800 -0.035 0.000 2.285 232 Q HA 0.498 4.869 4.340 0.051 0.000 0.269 232 Q C 0.164 176.151 176.000 -0.022 0.000 1.030 232 Q CA 0.482 56.269 55.803 -0.025 0.000 0.788 232 Q CB 1.866 30.587 28.738 -0.028 0.000 1.266 232 Q HN 1.129 nan 8.270 nan 0.000 0.438 233 D N 1.986 122.376 120.400 -0.015 0.000 2.800 233 D HA -0.165 4.506 4.640 0.051 0.000 0.232 233 D C 0.781 177.075 176.300 -0.010 0.000 1.137 233 D CA 1.273 55.265 54.000 -0.012 0.000 0.718 233 D CB -2.273 38.520 40.800 -0.013 0.000 1.084 233 D HN 1.707 nan 8.370 nan 0.000 0.432 234 G N -1.702 107.093 108.800 -0.009 0.000 2.155 234 G HA2 -0.234 3.756 3.960 0.051 0.000 0.257 234 G HA3 -0.234 3.756 3.960 0.051 0.000 0.257 234 G C 0.348 175.246 174.900 -0.003 0.000 0.983 234 G CA 1.095 46.193 45.100 -0.003 0.000 0.676 234 G HN 1.306 nan 8.290 nan 0.000 0.528 235 R N -0.909 119.582 120.500 -0.016 0.000 2.803 235 R HA 0.578 4.949 4.340 0.051 0.000 0.276 235 R C -0.292 175.975 176.300 -0.055 0.000 0.978 235 R CA -0.973 55.112 56.100 -0.025 0.000 0.939 235 R CB 2.257 32.543 30.300 -0.024 0.000 1.179 235 R HN 0.048 nan 8.270 nan 0.000 0.472 236 V N 3.026 122.893 119.914 -0.079 0.000 2.470 236 V HA 0.018 4.168 4.120 0.051 0.000 0.276 236 V C 1.070 177.053 176.094 -0.185 0.000 1.040 236 V CA 0.170 62.370 62.300 -0.167 0.000 1.008 236 V CB 1.212 32.905 31.823 -0.217 0.000 0.990 236 V HN 0.741 nan 8.190 nan 0.000 0.477 237 V N 2.026 121.822 119.914 -0.196 0.000 3.380 237 V HA 0.840 4.990 4.120 0.051 0.000 0.307 237 V C 0.580 176.568 176.094 -0.178 0.000 1.434 237 V CA 0.635 62.844 62.300 -0.150 0.000 1.075 237 V CB -0.085 31.685 31.823 -0.087 0.000 0.954 237 V HN 1.033 nan 8.190 nan 0.000 0.444 238 G N -0.156 108.445 108.800 -0.332 0.000 2.317 238 G HA2 0.504 4.495 3.960 0.051 0.000 0.293 238 G HA3 0.504 4.495 3.960 0.051 0.000 0.293 238 G C -1.967 172.613 174.900 -0.532 0.000 1.287 238 G CA -0.627 44.306 45.100 -0.278 0.000 0.850 238 G HN 0.124 nan 8.290 nan 0.000 0.515 239 F N -0.410 119.549 119.950 0.015 0.000 2.578 239 F HA 0.539 5.095 4.527 0.048 0.000 0.311 239 F C -0.223 175.623 175.800 0.076 0.000 1.094 239 F CA -0.759 57.267 58.000 0.044 0.000 0.923 239 F CB 2.537 41.539 39.000 0.003 0.000 1.230 239 F HN 0.635 nan 8.300 nan 0.000 0.450 240 H N 1.350 120.539 119.070 0.198 0.000 2.820 240 H HA 0.563 5.149 4.556 0.050 0.000 0.278 240 H C -0.519 174.854 175.328 0.075 0.000 1.142 240 H CA 0.323 56.422 56.048 0.085 0.000 1.346 240 H CB 0.690 30.475 29.762 0.038 0.000 1.438 240 H HN 0.677 nan 8.280 nan 0.000 0.473 241 T N 2.278 116.689 114.554 -0.237 0.000 2.671 241 T HA 0.669 5.050 4.350 0.051 0.000 0.300 241 T C -0.322 174.262 174.700 -0.194 0.000 1.238 241 T CA 0.216 62.185 62.100 -0.218 0.000 1.020 241 T CB 0.870 69.700 68.868 -0.064 0.000 1.503 241 T HN 0.609 nan 8.240 nan 0.000 0.497 242 A N -0.211 122.552 122.820 -0.095 0.000 1.570 242 A HA 0.351 4.701 4.320 0.051 0.000 0.212 242 A C -0.558 177.041 177.584 0.026 0.000 1.855 242 A CA -0.296 51.714 52.037 -0.045 0.000 1.415 242 A CB -0.650 18.319 19.000 -0.051 0.000 1.376 242 A HN 0.691 nan 8.150 nan 0.000 0.370 243 W N 3.341 124.581 121.300 -0.100 0.000 2.266 243 W HA 0.465 5.155 4.660 0.049 0.000 0.317 243 W C 0.011 176.482 176.519 -0.080 0.000 1.310 243 W CA 0.764 58.064 57.345 -0.075 0.000 1.207 243 W CB 0.284 29.702 29.460 -0.070 0.000 1.199 243 W HN 0.437 nan 8.180 nan 0.000 0.544 244 E N 5.241 124.921 120.200 -0.867 0.000 2.183 244 E HA -0.236 4.144 4.350 0.051 0.000 0.196 244 E C -1.550 174.810 176.600 -0.399 0.000 1.364 244 E CA 0.691 56.611 56.400 -0.800 0.000 0.700 244 E CB -0.862 28.035 29.700 -1.337 0.000 1.106 244 E HN 0.499 nan 8.360 nan 0.000 0.347 245 P HA -0.170 nan 4.420 nan 0.000 0.229 245 P C 1.312 178.516 177.300 -0.159 0.000 1.150 245 P CA 1.388 64.388 63.100 -0.166 0.000 0.765 245 P CB 0.074 31.708 31.700 -0.110 0.000 0.783 246 S N -0.740 114.858 115.700 -0.170 0.000 2.453 246 S HA -0.042 4.458 4.470 0.051 0.000 0.231 246 S C 1.172 175.699 174.600 -0.121 0.000 1.005 246 S CA -0.189 57.941 58.200 -0.115 0.000 0.949 246 S CB -0.879 62.275 63.200 -0.077 0.000 0.774 246 S HN 0.098 nan 8.310 nan 0.000 0.510 247 R N 2.902 123.277 120.500 -0.208 0.000 2.485 247 R HA 0.053 4.423 4.340 0.051 0.000 0.304 247 R C -1.373 174.790 176.300 -0.228 0.000 0.934 247 R CA -0.426 55.515 56.100 -0.265 0.000 1.102 247 R CB -0.105 29.956 30.300 -0.398 0.000 0.906 247 R HN 0.365 nan 8.270 nan 0.000 0.407 248 P HA -0.185 nan 4.420 nan 0.000 0.217 248 P C -0.142 176.828 177.300 -0.550 0.000 1.148 248 P CA 1.532 64.486 63.100 -0.244 0.000 0.828 248 P CB 0.206 31.867 31.700 -0.065 0.000 0.783 249 F N 1.236 120.988 119.950 -0.329 0.000 2.564 249 F HA 0.330 4.887 4.527 0.051 0.000 0.368 249 F C -2.080 173.427 175.800 -0.489 0.000 1.127 249 F CA -2.647 55.077 58.000 -0.460 0.000 1.170 249 F CB 1.371 40.197 39.000 -0.291 0.000 1.397 249 F HN -0.149 nan 8.300 nan 0.000 0.493 250 P HA 0.098 nan 4.420 nan 0.000 0.226 250 P C -0.646 176.529 177.300 -0.209 0.000 1.783 250 P CA 0.251 63.133 63.100 -0.363 0.000 0.980 250 P CB 0.328 31.787 31.700 -0.402 0.000 1.967 251 V N -1.340 118.532 119.914 -0.070 0.000 2.925 251 V HA 0.569 4.719 4.120 0.051 0.000 0.311 251 V C -0.548 175.630 176.094 0.141 0.000 1.104 251 V CA -1.311 61.032 62.300 0.071 0.000 0.954 251 V CB 2.170 34.082 31.823 0.148 0.000 1.022 251 V HN 0.004 nan 8.190 nan 0.000 0.427 252 D N 2.434 122.924 120.400 0.149 0.000 2.344 252 D HA 0.256 4.926 4.640 0.051 0.000 0.244 252 D C 1.027 177.484 176.300 0.260 0.000 1.134 252 D CA -0.191 53.901 54.000 0.153 0.000 0.930 252 D CB 1.557 42.411 40.800 0.090 0.000 1.175 252 D HN 0.740 nan 8.370 nan 0.000 0.437 253 M N 2.907 122.640 119.600 0.221 0.000 2.144 253 M HA -0.139 4.372 4.480 0.051 0.000 0.260 253 M C 1.499 177.763 176.300 -0.061 0.000 1.067 253 M CA 2.080 57.466 55.300 0.143 0.000 1.095 253 M CB -0.520 32.116 32.600 0.059 0.000 1.365 253 M HN 0.489 nan 8.290 nan 0.000 0.406 254 A N -1.245 121.654 122.820 0.132 0.000 2.235 254 A HA 0.350 4.701 4.320 0.051 0.000 0.208 254 A C 1.841 179.723 177.584 0.496 0.000 1.172 254 A CA 0.773 52.987 52.037 0.296 0.000 0.786 254 A CB -1.183 18.048 19.000 0.385 0.000 0.804 254 A HN 0.597 nan 8.150 nan 0.000 0.479 255 G N -0.494 108.434 108.800 0.213 0.000 3.371 255 G HA2 0.443 4.434 3.960 0.051 0.000 0.248 255 G HA3 0.443 4.434 3.960 0.051 0.000 0.248 255 G C -0.011 174.530 174.900 -0.598 0.000 1.161 255 G CA 0.210 45.261 45.100 -0.083 0.000 0.796 255 G HN 0.639 nan 8.290 nan 0.000 0.539 256 F N -2.399 117.336 119.950 -0.359 0.000 2.713 256 F HA 0.835 5.388 4.527 0.043 0.000 0.311 256 F C -0.819 175.069 175.800 0.147 0.000 1.141 256 F CA -1.966 55.746 58.000 -0.481 0.000 0.939 256 F CB 1.100 40.008 39.000 -0.153 0.000 1.325 256 F HN 0.145 nan 8.300 nan 0.000 0.453 257 A N 1.114 124.172 122.820 0.397 0.000 2.539 257 A HA 0.863 5.213 4.320 0.051 0.000 0.296 257 A C -2.048 175.819 177.584 0.471 0.000 1.073 257 A CA -0.896 51.456 52.037 0.526 0.000 0.700 257 A CB 1.828 21.174 19.000 0.577 0.000 1.296 257 A HN 1.113 nan 8.150 nan 0.000 0.405 258 V N 0.838 120.988 119.914 0.394 0.000 2.604 258 V HA 0.686 4.836 4.120 0.051 0.000 0.305 258 V C 0.681 176.896 176.094 0.201 0.000 1.043 258 V CA -0.452 62.025 62.300 0.295 0.000 0.888 258 V CB 1.503 33.516 31.823 0.317 0.000 0.995 258 V HN 1.466 nan 8.190 nan 0.000 0.429 259 A N 3.134 126.050 122.820 0.160 0.000 2.520 259 A HA 0.354 4.705 4.320 0.051 0.000 0.245 259 A C 1.029 178.663 177.584 0.083 0.000 1.072 259 A CA -0.093 52.015 52.037 0.119 0.000 0.761 259 A CB 0.107 19.169 19.000 0.104 0.000 1.004 259 A HN 0.962 nan 8.150 nan 0.000 0.499 260 L N 4.450 125.706 121.223 0.055 0.000 2.012 260 L HA -0.059 4.312 4.340 0.051 0.000 0.210 260 L C -0.758 176.106 176.870 -0.009 0.000 1.073 260 L CA 2.506 57.342 54.840 -0.008 0.000 0.748 260 L CB -1.376 40.641 42.059 -0.071 0.000 0.891 260 L HN 0.526 nan 8.230 nan 0.000 0.431 261 P HA -0.191 nan 4.420 nan 0.000 0.216 261 P C 1.929 179.236 177.300 0.012 0.000 1.150 261 P CA 1.220 64.322 63.100 0.005 0.000 0.843 261 P CB -0.107 31.605 31.700 0.020 0.000 0.787 262 L N -1.233 120.008 121.223 0.030 0.000 2.093 262 L HA -0.096 4.274 4.340 0.051 0.000 0.208 262 L C 2.102 178.986 176.870 0.023 0.000 1.085 262 L CA 1.680 56.541 54.840 0.033 0.000 0.755 262 L CB -1.199 40.892 42.059 0.053 0.000 0.904 262 L HN -0.102 nan 8.230 nan 0.000 0.435 263 L N -1.420 119.818 121.223 0.025 0.000 2.093 263 L HA -0.186 4.184 4.340 0.051 0.000 0.208 263 L C 2.372 179.237 176.870 -0.009 0.000 1.085 263 L CA 0.995 55.846 54.840 0.017 0.000 0.755 263 L CB -0.425 41.657 42.059 0.038 0.000 0.904 263 L HN 0.288 nan 8.230 nan 0.000 0.435 264 L N -0.654 120.557 121.223 -0.021 0.000 2.156 264 L HA -0.170 4.200 4.340 0.051 0.000 0.208 264 L C 1.933 178.788 176.870 -0.024 0.000 1.095 264 L CA 0.974 55.793 54.840 -0.036 0.000 0.770 264 L CB -0.470 41.558 42.059 -0.051 0.000 0.914 264 L HN 0.241 nan 8.230 nan 0.000 0.439 265 D N -0.020 120.373 120.400 -0.011 0.000 2.347 265 D HA -0.090 4.580 4.640 0.051 0.000 0.215 265 D C 0.563 176.861 176.300 -0.003 0.000 0.976 265 D CA 0.788 54.785 54.000 -0.004 0.000 0.884 265 D CB 0.385 41.188 40.800 0.006 0.000 0.915 265 D HN -0.101 nan 8.370 nan 0.000 0.526 266 K N 0.663 121.059 120.400 -0.006 0.000 2.679 266 K HA 0.189 4.539 4.320 0.051 0.000 0.188 266 K C -2.063 174.518 176.600 -0.032 0.000 1.055 266 K CA -1.585 54.697 56.287 -0.009 0.000 1.006 266 K CB 1.569 34.071 32.500 0.002 0.000 1.317 266 K HN 0.095 nan 8.250 nan 0.000 0.584 267 P HA -0.156 nan 4.420 nan 0.000 0.221 267 P C 0.372 177.631 177.300 -0.068 0.000 1.145 267 P CA 1.076 64.151 63.100 -0.043 0.000 0.795 267 P CB 0.458 32.139 31.700 -0.033 0.000 0.775 268 N N 0.090 118.738 118.700 -0.088 0.000 2.446 268 N HA 0.040 4.810 4.740 0.051 0.000 0.179 268 N C 0.842 176.171 175.510 -0.302 0.000 1.054 268 N CA 0.223 53.181 53.050 -0.154 0.000 0.905 268 N CB -0.279 38.134 38.487 -0.123 0.000 0.973 268 N HN 0.104 nan 8.380 nan 0.000 0.448 269 A N 1.840 124.509 122.820 -0.251 0.000 2.476 269 A HA 0.205 4.555 4.320 0.051 0.000 0.275 269 A C 0.506 177.914 177.584 -0.294 0.000 1.133 269 A CA 0.077 51.926 52.037 -0.313 0.000 0.797 269 A CB -0.311 18.601 19.000 -0.145 0.000 1.081 269 A HN 0.409 nan 8.150 nan 0.000 0.510 270 Q N 1.512 121.079 119.800 -0.387 0.000 2.737 270 Q HA 0.687 5.058 4.340 0.051 0.000 0.307 270 Q C -1.461 174.303 176.000 -0.394 0.000 0.905 270 Q CA -0.914 54.687 55.803 -0.336 0.000 0.753 270 Q CB 0.783 29.438 28.738 -0.139 0.000 1.463 270 Q HN 0.376 nan 8.270 nan 0.000 0.455 271 F N 1.176 121.072 119.950 -0.090 0.000 2.396 271 F HA 0.284 4.840 4.527 0.049 0.000 0.343 271 F C 0.270 176.051 175.800 -0.033 0.000 1.104 271 F CA -0.216 57.740 58.000 -0.073 0.000 1.161 271 F CB 1.069 40.008 39.000 -0.101 0.000 1.146 271 F HN 0.481 nan 8.300 nan 0.000 0.522 272 D N 1.512 122.013 120.400 0.169 0.000 2.396 272 D HA 0.080 4.750 4.640 0.051 0.000 0.225 272 D C 0.910 177.279 176.300 0.115 0.000 1.121 272 D CA -0.113 53.955 54.000 0.113 0.000 0.853 272 D CB 1.218 42.078 40.800 0.099 0.000 1.043 272 D HN 0.526 nan 8.370 nan 0.000 0.500 273 S N 1.398 117.156 115.700 0.096 0.000 2.547 273 S HA -0.151 4.350 4.470 0.051 0.000 0.235 273 S C 1.504 176.157 174.600 0.087 0.000 0.980 273 S CA 1.117 59.368 58.200 0.085 0.000 0.941 273 S CB -0.402 62.840 63.200 0.071 0.000 0.763 273 S HN 0.514 nan 8.310 nan 0.000 0.532 274 T N -1.360 113.242 114.554 0.079 0.000 3.069 274 T HA 0.611 4.991 4.350 0.051 0.000 0.252 274 T C 0.582 175.310 174.700 0.046 0.000 1.053 274 T CA 0.062 62.202 62.100 0.065 0.000 0.964 274 T CB -0.096 68.802 68.868 0.050 0.000 1.005 274 T HN 0.504 nan 8.240 nan 0.000 0.532 275 A N 2.766 125.627 122.820 0.067 0.000 2.445 275 A HA 0.589 4.939 4.320 0.051 0.000 0.242 275 A C -2.109 175.508 177.584 0.055 0.000 1.075 275 A CA -1.253 50.822 52.037 0.063 0.000 0.777 275 A CB -0.285 18.787 19.000 0.121 0.000 1.013 275 A HN 0.319 nan 8.150 nan 0.000 0.493 276 P HA 0.123 nan 4.420 nan 0.000 0.271 276 P C -0.027 177.367 177.300 0.156 0.000 1.233 276 P CA -0.360 62.731 63.100 -0.015 0.000 0.789 276 P CB 0.345 31.898 31.700 -0.244 0.000 0.951 277 R N 1.268 121.882 120.500 0.189 0.000 2.538 277 R HA 0.207 4.578 4.340 0.051 0.000 0.282 277 R C 1.025 177.631 176.300 0.511 0.000 1.009 277 R CA 1.221 57.489 56.100 0.280 0.000 1.063 277 R CB -1.059 29.397 30.300 0.260 0.000 0.945 277 R HN 0.808 nan 8.270 nan 0.000 0.414 278 G N 3.284 112.335 108.800 0.418 0.000 2.176 278 G HA2 -0.271 3.719 3.960 0.051 0.000 0.253 278 G HA3 -0.271 3.719 3.960 0.051 0.000 0.253 278 G C 0.410 175.442 174.900 0.220 0.000 0.979 278 G CA 0.369 45.757 45.100 0.480 0.000 0.641 278 G HN 0.838 nan 8.290 nan 0.000 0.530 279 H N -0.749 118.416 119.070 0.159 0.000 2.528 279 H HA 0.313 4.900 4.556 0.051 0.000 0.282 279 H C 2.196 177.586 175.328 0.104 0.000 1.097 279 H CA 0.178 56.286 56.048 0.100 0.000 1.121 279 H CB 0.572 30.368 29.762 0.056 0.000 1.590 279 H HN 0.309 nan 8.280 nan 0.000 0.553 280 L N 1.347 122.691 121.223 0.202 0.000 2.017 280 L HA -0.135 4.235 4.340 0.051 0.000 0.208 280 L C 1.930 178.950 176.870 0.250 0.000 1.073 280 L CA 1.774 56.734 54.840 0.201 0.000 0.745 280 L CB -0.001 42.133 42.059 0.124 0.000 0.894 280 L HN 0.061 nan 8.230 nan 0.000 0.432 281 E N -0.807 119.510 120.200 0.196 0.000 2.085 281 E HA -0.177 4.203 4.350 0.051 0.000 0.194 281 E C 2.254 178.812 176.600 -0.071 0.000 0.994 281 E CA 1.559 58.062 56.400 0.172 0.000 0.801 281 E CB -0.379 29.427 29.700 0.178 0.000 0.743 281 E HN 0.382 nan 8.360 nan 0.000 0.453 282 S N 0.217 115.898 115.700 -0.031 0.000 2.419 282 S HA -0.156 4.344 4.470 0.051 0.000 0.233 282 S C 1.997 176.560 174.600 -0.063 0.000 1.016 282 S CA 1.080 59.246 58.200 -0.058 0.000 0.974 282 S CB -0.371 62.897 63.200 0.112 0.000 0.786 282 S HN 0.447 nan 8.310 nan 0.000 0.492 283 S N 1.365 117.084 115.700 0.032 0.000 2.419 283 S HA -0.036 4.465 4.470 0.051 0.000 0.233 283 S C 1.718 176.335 174.600 0.028 0.000 1.016 283 S CA 0.880 59.121 58.200 0.069 0.000 0.974 283 S CB -0.326 62.950 63.200 0.126 0.000 0.786 283 S HN 0.410 nan 8.310 nan 0.000 0.492 284 L N 0.921 122.034 121.223 -0.183 0.000 2.185 284 L HA 0.394 4.764 4.340 0.051 0.000 0.198 284 L C 2.234 178.915 176.870 -0.315 0.000 1.079 284 L CA 1.093 55.707 54.840 -0.376 0.000 0.780 284 L CB -0.651 40.869 42.059 -0.898 0.000 0.955 284 L HN 0.263 nan 8.230 nan 0.000 0.462 285 L N -0.332 120.552 121.223 -0.566 0.000 2.081 285 L HA -0.226 4.145 4.340 0.051 0.000 0.212 285 L C 2.477 178.967 176.870 -0.634 0.000 1.080 285 L CA 1.430 55.760 54.840 -0.849 0.000 0.754 285 L CB -0.842 40.191 42.059 -1.709 0.000 0.893 285 L HN 0.297 nan 8.230 nan 0.000 0.433 286 S N -1.352 114.107 115.700 -0.401 0.000 2.419 286 S HA -0.196 4.304 4.470 0.051 0.000 0.235 286 S C 1.601 176.087 174.600 -0.190 0.000 1.019 286 S CA 1.143 59.269 58.200 -0.123 0.000 0.982 286 S CB -0.360 62.770 63.200 -0.117 0.000 0.789 286 S HN 0.550 nan 8.310 nan 0.000 0.490 287 H N -0.089 118.909 119.070 -0.121 0.000 2.551 287 H HA 0.295 4.881 4.556 0.049 0.000 0.266 287 H C 1.587 176.870 175.328 -0.075 0.000 0.964 287 H CA 0.540 56.538 56.048 -0.084 0.000 1.180 287 H CB 0.131 29.831 29.762 -0.103 0.000 1.408 287 H HN 0.274 nan 8.280 nan 0.000 0.563 288 L N -0.638 120.579 121.223 -0.009 0.000 2.362 288 L HA 0.212 4.582 4.340 0.051 0.000 0.204 288 L C 0.262 177.143 176.870 0.017 0.000 1.060 288 L CA -0.007 54.827 54.840 -0.012 0.000 0.827 288 L CB 0.530 42.554 42.059 -0.059 0.000 1.027 288 L HN 0.123 nan 8.230 nan 0.000 0.474 289 V N -5.740 114.197 119.914 0.038 0.000 3.230 289 V HA 0.523 4.673 4.120 0.051 0.000 0.302 289 V C -1.959 174.279 176.094 0.240 0.000 1.421 289 V CA -1.142 61.227 62.300 0.116 0.000 1.065 289 V CB 2.157 34.054 31.823 0.125 0.000 1.097 289 V HN -0.176 nan 8.190 nan 0.000 0.460 290 D N 0.710 121.222 120.400 0.186 0.000 2.198 290 D HA 0.526 5.196 4.640 0.051 0.000 0.247 290 D C -2.027 174.336 176.300 0.105 0.000 1.010 290 D CA -1.607 52.476 54.000 0.138 0.000 0.880 290 D CB 2.254 43.083 40.800 0.047 0.000 1.209 290 D HN 0.355 nan 8.370 nan 0.000 0.451 291 P HA -0.228 nan 4.420 nan 0.000 0.216 291 P C 1.295 178.591 177.300 -0.008 0.000 1.154 291 P CA 1.976 65.003 63.100 -0.121 0.000 0.865 291 P CB 0.182 31.740 31.700 -0.236 0.000 0.789 292 K N -0.938 119.446 120.400 -0.025 0.000 2.211 292 K HA -0.146 4.204 4.320 0.051 0.000 0.204 292 K C 0.806 177.410 176.600 0.007 0.000 1.047 292 K CA 1.706 57.979 56.287 -0.024 0.000 0.935 292 K CB -0.645 31.842 32.500 -0.021 0.000 0.728 292 K HN 0.095 nan 8.250 nan 0.000 0.452 293 D N 1.052 121.477 120.400 0.042 0.000 2.328 293 D HA 0.130 4.801 4.640 0.051 0.000 0.221 293 D C 0.261 176.611 176.300 0.084 0.000 1.072 293 D CA 0.056 54.091 54.000 0.059 0.000 0.850 293 D CB 0.077 40.916 40.800 0.066 0.000 0.922 293 D HN 0.185 nan 8.370 nan 0.000 0.516 294 L N 1.182 122.464 121.223 0.098 0.000 2.456 294 L HA 0.073 4.443 4.340 0.051 0.000 0.272 294 L C 0.691 177.615 176.870 0.091 0.000 1.189 294 L CA 0.230 55.142 54.840 0.120 0.000 0.846 294 L CB 0.534 42.684 42.059 0.152 0.000 1.111 294 L HN -0.246 nan 8.230 nan 0.000 0.475 295 E N 4.173 124.441 120.200 0.113 0.000 2.089 295 E HA 0.229 4.609 4.350 0.051 0.000 0.284 295 E C -2.306 174.376 176.600 0.135 0.000 1.023 295 E CA -1.843 54.628 56.400 0.119 0.000 0.819 295 E CB 0.749 30.538 29.700 0.148 0.000 1.076 295 E HN 0.293 nan 8.360 nan 0.000 0.396 296 P HA 0.059 nan 4.420 nan 0.000 0.271 296 P C -0.584 176.811 177.300 0.160 0.000 1.226 296 P CA -0.028 63.141 63.100 0.115 0.000 0.765 296 P CB 0.729 32.465 31.700 0.060 0.000 0.835 297 R N 2.640 123.286 120.500 0.243 0.000 3.084 297 R HA 0.771 5.141 4.340 0.051 0.000 0.234 297 R C -0.105 176.306 176.300 0.185 0.000 1.433 297 R CA -1.102 55.145 56.100 0.244 0.000 1.053 297 R CB -0.190 30.345 30.300 0.392 0.000 1.449 297 R HN 0.412 nan 8.270 nan 0.000 0.505 298 A N 0.123 123.001 122.820 0.097 0.000 2.734 298 A HA -0.009 4.341 4.320 0.051 0.000 0.296 298 A C 0.591 178.183 177.584 0.014 0.000 1.474 298 A CA 1.382 53.432 52.037 0.022 0.000 0.735 298 A CB -2.056 16.967 19.000 0.039 0.000 1.062 298 A HN 1.902 nan 8.150 nan 0.000 0.463 299 A N -0.140 122.684 122.820 0.008 0.000 2.578 299 A HA -0.009 4.342 4.320 0.051 0.000 0.298 299 A C 0.898 178.485 177.584 0.004 0.000 1.472 299 A CA 1.269 53.304 52.037 -0.005 0.000 0.734 299 A CB -2.054 16.933 19.000 -0.021 0.000 1.091 299 A HN 2.330 nan 8.150 nan 0.000 0.426 300 N N -2.426 116.288 118.700 0.023 0.000 2.725 300 N HA -0.229 4.542 4.740 0.051 0.000 0.251 300 N C 0.528 176.054 175.510 0.027 0.000 1.031 300 N CA 1.425 54.490 53.050 0.025 0.000 0.720 300 N CB -2.212 36.280 38.487 0.007 0.000 0.930 300 N HN 1.756 nan 8.380 nan 0.000 0.543 301 C N -1.957 117.374 119.300 0.052 0.000 4.235 301 C HA -0.175 4.316 4.460 0.051 0.000 0.301 301 C C 1.729 176.712 174.990 -0.012 0.000 1.409 301 C CA 1.261 60.312 59.018 0.054 0.000 2.024 301 C CB -2.812 24.975 27.740 0.079 0.000 1.286 301 C HN 0.777 nan 8.230 nan 0.000 0.746 302 T N -3.916 110.611 114.554 -0.044 0.000 3.044 302 T HA 0.273 4.654 4.350 0.051 0.000 0.260 302 T C 0.298 174.910 174.700 -0.146 0.000 1.019 302 T CA -0.014 62.029 62.100 -0.095 0.000 0.921 302 T CB 0.403 69.237 68.868 -0.057 0.000 1.053 302 T HN 0.681 nan 8.240 nan 0.000 0.533 303 R N 0.700 121.122 120.500 -0.129 0.000 2.534 303 R HA 0.662 5.032 4.340 0.051 0.000 0.301 303 R C -1.509 174.672 176.300 -0.199 0.000 0.961 303 R CA -0.766 55.246 56.100 -0.148 0.000 0.871 303 R CB 2.615 32.858 30.300 -0.095 0.000 1.170 303 R HN 0.042 nan 8.270 nan 0.000 0.446 304 V N 5.482 125.238 119.914 -0.264 0.000 2.348 304 V HA 0.166 4.317 4.120 0.051 0.000 0.270 304 V C 0.744 176.507 176.094 -0.552 0.000 1.037 304 V CA -0.054 62.010 62.300 -0.393 0.000 0.872 304 V CB 0.998 32.573 31.823 -0.415 0.000 1.002 304 V HN 0.717 nan 8.190 nan 0.000 0.464 305 L N 5.323 126.200 121.223 -0.578 0.000 2.766 305 L HA 0.448 4.819 4.340 0.051 0.000 0.242 305 L C 0.081 176.519 176.870 -0.721 0.000 1.136 305 L CA 0.329 54.825 54.840 -0.573 0.000 0.933 305 L CB 1.095 42.916 42.059 -0.397 0.000 1.241 305 L HN 0.498 nan 8.230 nan 0.000 0.522 306 V N -0.735 118.612 119.914 -0.945 0.000 3.012 306 V HA 0.513 4.663 4.120 0.051 0.000 0.307 306 V C -1.895 173.836 176.094 -0.605 0.000 1.166 306 V CA -0.338 61.655 62.300 -0.513 0.000 0.974 306 V CB 2.765 34.546 31.823 -0.071 0.000 1.040 306 V HN 0.143 nan 8.190 nan 0.000 0.428 307 W N 4.674 125.944 121.300 -0.050 0.000 2.739 307 W HA 0.399 5.090 4.660 0.052 0.000 0.331 307 W C -0.191 176.319 176.519 -0.016 0.000 1.049 307 W CA -0.702 56.648 57.345 0.007 0.000 1.234 307 W CB 1.554 31.009 29.460 -0.008 0.000 1.404 307 W HN 0.723 nan 8.180 nan 0.000 0.477 308 H N 3.215 122.381 119.070 0.160 0.000 2.966 308 H HA 0.071 4.657 4.556 0.049 0.000 0.217 308 H C 0.348 175.726 175.328 0.082 0.000 1.906 308 H CA 0.518 56.617 56.048 0.085 0.000 1.351 308 H CB -0.044 29.761 29.762 0.071 0.000 1.722 308 H HN 0.248 nan 8.280 nan 0.000 0.562 309 T N 0.427 114.990 114.554 0.015 0.000 2.899 309 T HA 0.414 4.795 4.350 0.051 0.000 0.295 309 T C 0.421 175.072 174.700 -0.082 0.000 1.033 309 T CA -0.725 61.375 62.100 -0.000 0.000 1.084 309 T CB 1.809 70.671 68.868 -0.010 0.000 0.979 309 T HN 0.477 nan 8.240 nan 0.000 0.532 310 R N 0.434 120.917 120.500 -0.029 0.000 2.686 310 R HA 0.524 4.895 4.340 0.051 0.000 0.283 310 R C -0.715 175.580 176.300 -0.009 0.000 0.978 310 R CA -0.785 55.298 56.100 -0.028 0.000 0.897 310 R CB 2.307 32.608 30.300 0.002 0.000 1.192 310 R HN 0.692 nan 8.270 nan 0.000 0.457 311 T N 1.885 116.435 114.554 -0.006 0.000 2.837 311 T HA 0.158 4.538 4.350 0.051 0.000 0.285 311 T C -0.182 174.519 174.700 0.001 0.000 0.984 311 T CA -0.621 61.476 62.100 -0.005 0.000 1.049 311 T CB 1.108 69.971 68.868 -0.009 0.000 0.947 311 T HN 0.365 nan 8.240 nan 0.000 0.472 312 E N 2.072 122.272 120.200 -0.001 0.000 2.413 312 E HA 0.027 4.407 4.350 0.051 0.000 0.263 312 E C 0.261 176.861 176.600 0.001 0.000 1.015 312 E CA -0.037 56.364 56.400 0.002 0.000 0.916 312 E CB 0.721 30.421 29.700 -0.000 0.000 0.947 312 E HN 0.385 nan 8.360 nan 0.000 0.440 313 K N 4.796 125.200 120.400 0.006 0.000 2.416 313 K HA 0.099 4.449 4.320 0.051 0.000 0.283 313 K C -2.054 174.546 176.600 -0.001 0.000 1.037 313 K CA -1.325 54.965 56.287 0.005 0.000 0.995 313 K CB 0.426 32.933 32.500 0.012 0.000 0.938 313 K HN 0.230 nan 8.250 nan 0.000 0.475 314 P HA 0.071 nan 4.420 nan 0.000 0.271 314 P C -1.169 176.128 177.300 -0.005 0.000 1.218 314 P CA -0.254 62.842 63.100 -0.008 0.000 0.780 314 P CB 0.679 32.371 31.700 -0.013 0.000 0.901 315 K N 2.883 123.281 120.400 -0.005 0.000 2.276 315 K HA 0.267 4.618 4.320 0.051 0.000 0.283 315 K C 0.640 177.238 176.600 -0.004 0.000 1.044 315 K CA -0.182 56.103 56.287 -0.003 0.000 0.944 315 K CB 0.644 33.143 32.500 -0.003 0.000 1.012 315 K HN 0.470 nan 8.250 nan 0.000 0.472 316 M N 2.519 122.117 119.600 -0.003 0.000 2.603 316 M HA 0.043 4.553 4.480 0.051 0.000 0.380 316 M C 1.520 177.819 176.300 -0.003 0.000 1.158 316 M CA -0.113 55.185 55.300 -0.004 0.000 0.921 316 M CB -0.137 32.460 32.600 -0.004 0.000 1.417 316 M HN 0.635 nan 8.290 nan 0.000 0.523 317 K N 0.568 120.966 120.400 -0.002 0.000 2.032 317 K HA -0.157 4.194 4.320 0.051 0.000 0.209 317 K C 1.705 178.304 176.600 -0.002 0.000 1.048 317 K CA 1.501 57.787 56.287 -0.002 0.000 0.927 317 K CB -0.697 31.802 32.500 -0.001 0.000 0.712 317 K HN 0.383 nan 8.250 nan 0.000 0.441 318 Q N -0.330 119.468 119.800 -0.003 0.000 2.084 318 Q HA -0.155 4.215 4.340 0.051 0.000 0.202 318 Q C 2.193 178.190 176.000 -0.004 0.000 0.978 318 Q CA 1.844 57.645 55.803 -0.003 0.000 0.844 318 Q CB -0.357 28.379 28.738 -0.004 0.000 0.898 318 Q HN 0.777 nan 8.270 nan 0.000 0.426 319 E N 1.413 121.610 120.200 -0.005 0.000 2.085 319 E HA -0.193 4.187 4.350 0.051 0.000 0.194 319 E C 1.672 178.269 176.600 -0.004 0.000 0.994 319 E CA 1.545 57.942 56.400 -0.005 0.000 0.801 319 E CB 0.023 29.720 29.700 -0.006 0.000 0.743 319 E HN 0.433 nan 8.360 nan 0.000 0.453 320 E N -0.198 120.000 120.200 -0.003 0.000 2.077 320 E HA -0.203 4.177 4.350 0.051 0.000 0.193 320 E C 2.276 178.874 176.600 -0.002 0.000 0.989 320 E CA 1.139 57.538 56.400 -0.002 0.000 0.800 320 E CB -0.116 29.584 29.700 -0.001 0.000 0.746 320 E HN 0.426 nan 8.360 nan 0.000 0.452 321 Q N 0.380 120.178 119.800 -0.002 0.000 2.079 321 Q HA -0.101 4.269 4.340 0.051 0.000 0.200 321 Q C 2.390 178.388 176.000 -0.002 0.000 0.974 321 Q CA 0.905 56.707 55.803 -0.002 0.000 0.840 321 Q CB -0.039 28.698 28.738 -0.002 0.000 0.898 321 Q HN 0.327 nan 8.270 nan 0.000 0.430 322 L N 0.272 121.494 121.223 -0.003 0.000 2.141 322 L HA -0.230 4.141 4.340 0.051 0.000 0.209 322 L C 2.917 179.785 176.870 -0.003 0.000 1.094 322 L CA 1.473 56.311 54.840 -0.003 0.000 0.763 322 L CB -0.934 41.123 42.059 -0.004 0.000 0.908 322 L HN 0.351 nan 8.230 nan 0.000 0.437 323 Q N 0.518 120.316 119.800 -0.003 0.000 2.079 323 Q HA -0.193 4.177 4.340 0.051 0.000 0.200 323 Q C 2.559 178.558 176.000 -0.003 0.000 0.974 323 Q CA 1.901 57.702 55.803 -0.003 0.000 0.840 323 Q CB -1.165 27.571 28.738 -0.003 0.000 0.898 323 Q HN 0.592 nan 8.270 nan 0.000 0.430 324 R N 0.515 121.014 120.500 -0.002 0.000 2.285 324 R HA 0.046 4.416 4.340 0.051 0.000 0.213 324 R C 1.818 178.117 176.300 -0.002 0.000 1.068 324 R CA 1.491 57.590 56.100 -0.002 0.000 1.004 324 R CB -0.520 29.779 30.300 -0.001 0.000 0.873 324 R HN 0.754 nan 8.270 nan 0.000 0.467 325 Q N -1.435 118.364 119.800 -0.002 0.000 2.217 325 Q HA 0.218 4.588 4.340 0.051 0.000 0.217 325 Q C 0.521 176.519 176.000 -0.002 0.000 0.844 325 Q CA 0.386 56.188 55.803 -0.002 0.000 0.957 325 Q CB 0.715 29.451 28.738 -0.002 0.000 1.127 325 Q HN 0.673 nan 8.270 nan 0.000 0.503 326 G N 1.880 110.678 108.800 -0.003 0.000 2.198 326 G HA2 -0.296 3.694 3.960 0.051 0.000 0.260 326 G HA3 -0.296 3.694 3.960 0.051 0.000 0.260 326 G C 0.285 175.183 174.900 -0.003 0.000 1.025 326 G CA 0.328 45.426 45.100 -0.003 0.000 0.769 326 G HN 0.345 nan 8.290 nan 0.000 0.507 327 R N -0.056 120.442 120.500 -0.003 0.000 2.659 327 R HA 0.352 4.722 4.340 0.051 0.000 0.418 327 R C 1.388 177.685 176.300 -0.004 0.000 1.076 327 R CA -0.036 56.061 56.100 -0.004 0.000 1.093 327 R CB 0.708 31.006 30.300 -0.004 0.000 1.400 327 R HN 0.371 nan 8.270 nan 0.000 0.583 328 G N 0.735 109.533 108.800 -0.005 0.000 2.699 328 G HA2 0.001 3.991 3.960 0.051 0.000 0.246 328 G HA3 0.001 3.991 3.960 0.051 0.000 0.246 328 G C 0.014 174.910 174.900 -0.006 0.000 1.219 328 G CA -0.291 44.806 45.100 -0.005 0.000 0.866 328 G HN 0.114 nan 8.290 nan 0.000 0.572 329 S N 0.073 115.769 115.700 -0.007 0.000 2.549 329 S HA 0.037 4.537 4.470 0.051 0.000 0.286 329 S C 0.449 175.044 174.600 -0.008 0.000 1.314 329 S CA -0.215 57.980 58.200 -0.008 0.000 1.062 329 S CB 0.941 64.135 63.200 -0.009 0.000 0.865 329 S HN 0.685 nan 8.310 nan 0.000 0.498 330 D N 3.882 124.277 120.400 -0.008 0.000 2.455 330 D HA -0.004 4.666 4.640 0.051 0.000 0.265 330 D C -0.871 175.424 176.300 -0.009 0.000 1.284 330 D CA -1.543 52.453 54.000 -0.008 0.000 0.944 330 D CB 0.710 41.505 40.800 -0.008 0.000 1.121 330 D HN 0.210 nan 8.370 nan 0.000 0.525 331 P HA -0.116 nan 4.420 nan 0.000 0.225 331 P C 0.802 178.096 177.300 -0.010 0.000 1.148 331 P CA 0.600 63.694 63.100 -0.010 0.000 0.779 331 P CB 0.167 31.862 31.700 -0.008 0.000 0.780 332 A N -0.372 122.443 122.820 -0.009 0.000 2.209 332 A HA 0.058 4.409 4.320 0.051 0.000 0.212 332 A C 1.349 178.927 177.584 -0.010 0.000 1.158 332 A CA 0.261 52.293 52.037 -0.009 0.000 0.742 332 A CB -0.820 18.176 19.000 -0.007 0.000 0.790 332 A HN 0.185 nan 8.150 nan 0.000 0.472 333 I N 0.949 121.512 120.570 -0.011 0.000 2.330 333 I HA 0.129 4.329 4.170 0.051 0.000 0.286 333 I C 0.140 176.248 176.117 -0.015 0.000 1.025 333 I CA -0.348 60.944 61.300 -0.012 0.000 1.197 333 I CB 1.135 39.128 38.000 -0.012 0.000 1.358 333 I HN 0.285 nan 8.210 nan 0.000 0.467 334 E N 5.602 125.792 120.200 -0.016 0.000 2.384 334 E HA 0.282 4.662 4.350 0.051 0.000 0.266 334 E C -1.024 175.562 176.600 -0.022 0.000 1.012 334 E CA -0.108 56.280 56.400 -0.020 0.000 0.901 334 E CB 0.980 30.667 29.700 -0.021 0.000 0.967 334 E HN 0.351 nan 8.360 nan 0.000 0.435 335 V N 0.000 119.899 119.914 -0.025 0.000 2.409 335 V HA 0.000 4.150 4.120 0.051 0.000 0.244 335 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 335 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 335 V HN 0.000 nan 8.190 nan 0.000 0.556