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 2z30_1_A DATA FIRST_RESID 79 DATA SEQUENCE STQPAQTIPW GIERVKAPSV WSITDGSVSV IQVAVLDTGV DYDHPDLAAN DATA SEQUENCE IAWcVSTLRG KVSTKLRDcA DQNGHGTHVI GTIAALNNDI GVVGVAPGVQ DATA SEQUENCE IYSVRVLDAR GSGSYSDIAI GIEQAILGPD GVADKDGDGI IAGDPDDDAA DATA SEQUENCE EVISMSLGGP ADDSYLYDMI IQAYNAGIVI VAASGNEGAP SPSYPAAYPE DATA SEQUENCE VIAVGAIDSN DNIASFSNRQ PEVSAPGVDI LSTYPDDSYE TLMGTAMATP DATA SEQUENCE HVSGVVALIQ AAYYQKYGKI LPVGTFDDIS KNTVRGILHI TADDLGPTGW DATA SEQUENCE DADYGYGVVR AALAVQAALG 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 79 S HA 0.000 nan 4.470 nan 0.000 0.327 79 S C 0.000 174.609 174.600 0.015 0.000 1.055 79 S CA 0.000 58.206 58.200 0.010 0.000 1.107 79 S CB 0.000 63.213 63.200 0.021 0.000 0.593 80 T N 4.500 119.064 114.554 0.017 0.000 2.723 80 T HA -0.017 4.298 4.350 -0.057 0.000 0.260 80 T C 0.220 174.944 174.700 0.040 0.000 1.019 80 T CA 0.722 62.835 62.100 0.022 0.000 1.155 80 T CB -0.003 68.875 68.868 0.017 0.000 1.024 80 T HN 0.587 nan 8.240 nan 0.000 0.491 81 Q N 5.528 125.356 119.800 0.047 0.000 2.364 81 Q HA 0.246 4.552 4.340 -0.057 0.000 0.267 81 Q C -1.684 174.340 176.000 0.040 0.000 0.999 81 Q CA -1.330 54.522 55.803 0.081 0.000 0.886 81 Q CB 0.566 29.358 28.738 0.090 0.000 1.243 81 Q HN 0.627 nan 8.270 nan 0.000 0.415 82 P HA 0.175 nan 4.420 nan 0.000 0.274 82 P C -1.028 176.233 177.300 -0.065 0.000 1.237 82 P CA -0.358 62.713 63.100 -0.049 0.000 0.793 82 P CB 0.564 32.192 31.700 -0.120 0.000 0.977 83 A N 1.687 124.478 122.820 -0.049 0.000 2.445 83 A HA 0.092 4.377 4.320 -0.057 0.000 0.242 83 A C 0.576 178.122 177.584 -0.064 0.000 1.075 83 A CA -0.266 51.748 52.037 -0.038 0.000 0.777 83 A CB -0.392 18.596 19.000 -0.020 0.000 1.013 83 A HN 0.655 nan 8.150 nan 0.000 0.493 84 Q N 0.471 120.244 119.800 -0.045 0.000 2.361 84 Q HA 0.298 4.604 4.340 -0.057 0.000 0.276 84 Q C -0.030 175.950 176.000 -0.033 0.000 1.022 84 Q CA 0.696 56.469 55.803 -0.050 0.000 0.898 84 Q CB 0.412 29.138 28.738 -0.020 0.000 1.246 84 Q HN 0.772 nan 8.270 nan 0.000 0.410 85 T N 3.455 117.985 114.554 -0.040 0.000 2.906 85 T HA 0.547 4.863 4.350 -0.057 0.000 0.295 85 T C -0.857 173.859 174.700 0.027 0.000 1.075 85 T CA -0.738 61.361 62.100 -0.001 0.000 1.005 85 T CB 0.762 69.625 68.868 -0.007 0.000 1.136 85 T HN 0.558 nan 8.240 nan 0.000 0.498 86 I N 4.704 125.313 120.570 0.065 0.000 2.307 86 I HA 0.314 4.450 4.170 -0.057 0.000 0.289 86 I C -2.041 174.129 176.117 0.088 0.000 1.021 86 I CA -2.184 59.175 61.300 0.097 0.000 1.224 86 I CB 1.391 39.474 38.000 0.137 0.000 1.376 86 I HN 0.460 nan 8.210 nan 0.000 0.470 87 P HA -0.092 nan 4.420 nan 0.000 0.268 87 P C 0.951 178.293 177.300 0.070 0.000 1.208 87 P CA -0.261 62.875 63.100 0.060 0.000 0.777 87 P CB 0.361 32.056 31.700 -0.008 0.000 0.875 88 W N 2.203 123.547 121.300 0.073 0.000 2.331 88 W HA -0.139 4.487 4.660 -0.056 0.000 0.291 88 W C 1.209 177.768 176.519 0.066 0.000 1.214 88 W CA 1.450 58.829 57.345 0.057 0.000 1.228 88 W CB -1.962 27.521 29.460 0.039 0.000 1.135 88 W HN 0.405 nan 8.180 nan 0.000 0.537 89 G N 1.944 110.211 108.800 -0.889 0.000 2.422 89 G HA2 -0.178 3.748 3.960 -0.057 0.000 0.218 89 G HA3 -0.178 3.748 3.960 -0.057 0.000 0.218 89 G C 1.482 176.271 174.900 -0.185 0.000 1.140 89 G CA 1.233 45.793 45.100 -0.900 0.000 0.775 89 G HN 0.142 nan 8.290 nan 0.000 0.545 90 I N 1.213 121.779 120.570 -0.006 0.000 2.252 90 I HA -0.070 4.066 4.170 -0.057 0.000 0.245 90 I C 2.562 178.701 176.117 0.036 0.000 1.102 90 I CA 0.864 62.215 61.300 0.085 0.000 1.385 90 I CB -0.950 37.121 38.000 0.118 0.000 1.064 90 I HN 0.199 nan 8.210 nan 0.000 0.414 91 E N 0.592 120.814 120.200 0.036 0.000 2.077 91 E HA -0.243 4.072 4.350 -0.057 0.000 0.193 91 E C 2.252 178.872 176.600 0.033 0.000 0.989 91 E CA 0.958 57.375 56.400 0.028 0.000 0.800 91 E CB -0.302 29.446 29.700 0.080 0.000 0.746 91 E HN 0.292 nan 8.360 nan 0.000 0.452 92 R N 1.313 121.855 120.500 0.069 0.000 2.081 92 R HA -0.115 4.190 4.340 -0.057 0.000 0.235 92 R C 2.185 178.500 176.300 0.025 0.000 1.131 92 R CA 1.398 57.551 56.100 0.089 0.000 0.960 92 R CB -0.548 29.850 30.300 0.163 0.000 0.856 92 R HN 0.194 nan 8.270 nan 0.000 0.436 93 V N -1.557 118.355 119.914 -0.003 0.000 3.620 93 V HA 0.239 4.325 4.120 -0.057 0.000 0.286 93 V C -0.264 175.826 176.094 -0.008 0.000 1.288 93 V CA -0.127 62.178 62.300 0.007 0.000 1.178 93 V CB -0.560 31.289 31.823 0.042 0.000 0.986 93 V HN 0.246 nan 8.190 nan 0.000 0.431 94 K N -0.374 120.005 120.400 -0.036 0.000 3.096 94 K HA -0.235 4.051 4.320 -0.057 0.000 0.266 94 K C 0.974 177.488 176.600 -0.143 0.000 1.043 94 K CA 0.972 57.209 56.287 -0.083 0.000 0.758 94 K CB -2.161 30.306 32.500 -0.055 0.000 1.260 94 K HN 0.872 nan 8.250 nan 0.000 0.481 95 A N -0.123 122.588 122.820 -0.182 0.000 1.878 95 A HA 0.073 4.359 4.320 -0.057 0.000 0.213 95 A C -0.591 176.455 177.584 -0.897 0.000 1.192 95 A CA 0.764 52.627 52.037 -0.289 0.000 0.619 95 A CB -0.492 18.501 19.000 -0.013 0.000 0.837 95 A HN 0.267 nan 8.150 nan 0.000 0.446 96 P HA -0.180 nan 4.420 nan 0.000 0.216 96 P C 1.745 178.437 177.300 -1.013 0.000 1.150 96 P CA 2.062 64.095 63.100 -1.779 0.000 0.843 96 P CB -0.141 31.027 31.700 -0.886 0.000 0.787 97 S N -1.810 113.564 115.700 -0.543 0.000 2.515 97 S HA -0.048 4.387 4.470 -0.057 0.000 0.231 97 S C 1.751 176.216 174.600 -0.225 0.000 0.987 97 S CA 0.699 58.728 58.200 -0.285 0.000 0.936 97 S CB -1.366 61.728 63.200 -0.177 0.000 0.766 97 S HN -0.039 nan 8.310 nan 0.000 0.528 98 V N 0.053 119.777 119.914 -0.315 0.000 2.788 98 V HA 0.016 4.102 4.120 -0.057 0.000 0.251 98 V C 2.090 178.216 176.094 0.054 0.000 1.068 98 V CA 0.759 62.990 62.300 -0.116 0.000 1.090 98 V CB -0.895 30.891 31.823 -0.061 0.000 0.710 98 V HN 0.613 nan 8.190 nan 0.000 0.467 99 W N 0.886 122.189 121.300 0.006 0.000 2.421 99 W HA -0.112 4.512 4.660 -0.059 0.000 0.270 99 W C 2.743 179.263 176.519 0.002 0.000 1.233 99 W CA 1.265 58.612 57.345 0.004 0.000 1.226 99 W CB -1.476 27.985 29.460 0.002 0.000 1.121 99 W HN 0.529 nan 8.180 nan 0.000 0.579 100 S N -0.461 115.348 115.700 0.183 0.000 2.447 100 S HA -0.096 4.339 4.470 -0.057 0.000 0.233 100 S C 1.691 176.337 174.600 0.077 0.000 1.006 100 S CA 0.949 59.213 58.200 0.106 0.000 0.957 100 S CB -0.609 62.628 63.200 0.062 0.000 0.773 100 S HN 0.229 nan 8.310 nan 0.000 0.507 101 I N 0.251 120.868 120.570 0.079 0.000 2.499 101 I HA 0.158 4.293 4.170 -0.057 0.000 0.243 101 I C 1.157 177.317 176.117 0.072 0.000 1.085 101 I CA 0.822 62.155 61.300 0.056 0.000 1.422 101 I CB 0.162 38.188 38.000 0.043 0.000 1.165 101 I HN 0.326 nan 8.210 nan 0.000 0.440 102 T N -0.199 114.423 114.554 0.114 0.000 2.942 102 T HA 0.139 4.454 4.350 -0.057 0.000 0.327 102 T C -1.121 173.683 174.700 0.173 0.000 1.360 102 T CA -0.685 61.482 62.100 0.111 0.000 1.055 102 T CB 1.357 70.278 68.868 0.087 0.000 1.261 102 T HN 0.323 nan 8.240 nan 0.000 0.485 103 D N 1.361 121.818 120.400 0.095 0.000 2.363 103 D HA 0.300 4.906 4.640 -0.057 0.000 0.214 103 D C 1.465 177.763 176.300 -0.004 0.000 1.093 103 D CA 0.729 54.737 54.000 0.013 0.000 0.837 103 D CB -0.055 40.647 40.800 -0.163 0.000 0.948 103 D HN 1.181 nan 8.370 nan 0.000 0.507 104 G N 0.566 109.386 108.800 0.032 0.000 2.176 104 G HA2 -0.294 3.632 3.960 -0.057 0.000 0.232 104 G HA3 -0.294 3.632 3.960 -0.057 0.000 0.232 104 G C 0.695 175.588 174.900 -0.012 0.000 0.986 104 G CA 0.294 45.403 45.100 0.014 0.000 0.643 104 G HN 0.711 nan 8.290 nan 0.000 0.522 105 S N 0.056 115.748 115.700 -0.014 0.000 2.930 105 S HA 0.550 4.986 4.470 -0.057 0.000 0.257 105 S C 0.460 175.053 174.600 -0.011 0.000 1.208 105 S CA 0.115 58.301 58.200 -0.022 0.000 1.233 105 S CB 0.646 63.830 63.200 -0.027 0.000 0.900 105 S HN 0.785 nan 8.310 nan 0.000 0.472 106 V N 2.204 122.111 119.914 -0.011 0.000 2.432 106 V HA 0.238 4.324 4.120 -0.057 0.000 0.275 106 V C 1.647 177.705 176.094 -0.061 0.000 1.043 106 V CA -0.166 62.131 62.300 -0.005 0.000 0.925 106 V CB 1.039 32.882 31.823 0.033 0.000 0.985 106 V HN 0.673 nan 8.190 nan 0.000 0.466 107 S N 4.222 119.891 115.700 -0.051 0.000 2.389 107 S HA -0.176 4.260 4.470 -0.057 0.000 0.231 107 S C 1.747 176.267 174.600 -0.133 0.000 1.052 107 S CA 2.499 60.657 58.200 -0.070 0.000 1.053 107 S CB -0.068 63.112 63.200 -0.034 0.000 0.886 107 S HN 0.667 nan 8.310 nan 0.000 0.456 108 V N 1.474 121.241 119.914 -0.246 0.000 3.380 108 V HA 0.214 4.300 4.120 -0.057 0.000 0.268 108 V C 0.170 176.109 176.094 -0.259 0.000 1.168 108 V CA 0.397 62.511 62.300 -0.309 0.000 1.156 108 V CB -0.268 31.186 31.823 -0.615 0.000 0.785 108 V HN 0.351 nan 8.190 nan 0.000 0.487 109 I N 1.456 121.896 120.570 -0.216 0.000 2.331 109 I HA 0.486 4.622 4.170 -0.057 0.000 0.292 109 I C -0.289 175.716 176.117 -0.186 0.000 0.998 109 I CA 0.022 61.218 61.300 -0.173 0.000 1.267 109 I CB 1.017 38.948 38.000 -0.116 0.000 1.386 109 I HN 0.320 nan 8.210 nan 0.000 0.476 110 Q N 4.441 124.095 119.800 -0.243 0.000 2.397 110 Q HA 0.607 4.913 4.340 -0.057 0.000 0.275 110 Q C -1.037 174.788 176.000 -0.291 0.000 1.090 110 Q CA -0.607 54.969 55.803 -0.380 0.000 0.809 110 Q CB 3.188 31.412 28.738 -0.856 0.000 1.362 110 Q HN 0.382 nan 8.270 nan 0.000 0.431 111 V N 1.280 121.054 119.914 -0.232 0.000 2.384 111 V HA 0.789 4.875 4.120 -0.057 0.000 0.287 111 V C -0.655 175.401 176.094 -0.064 0.000 1.020 111 V CA -0.834 61.401 62.300 -0.110 0.000 0.850 111 V CB 1.432 33.222 31.823 -0.055 0.000 0.987 111 V HN 0.854 nan 8.190 nan 0.000 0.436 112 A N 5.185 128.014 122.820 0.016 0.000 2.276 112 A HA 0.727 5.013 4.320 -0.057 0.000 0.300 112 A C -0.467 177.173 177.584 0.093 0.000 1.235 112 A CA -0.369 51.747 52.037 0.132 0.000 0.867 112 A CB 0.790 19.917 19.000 0.211 0.000 1.137 112 A HN 0.678 nan 8.150 nan 0.000 0.527 113 V N 4.482 124.449 119.914 0.089 0.000 2.334 113 V HA 0.239 4.324 4.120 -0.057 0.000 0.281 113 V C -0.696 175.434 176.094 0.060 0.000 1.016 113 V CA -0.322 62.016 62.300 0.064 0.000 0.832 113 V CB 0.943 32.793 31.823 0.046 0.000 0.999 113 V HN 0.710 nan 8.190 nan 0.000 0.439 114 L N 5.758 127.018 121.223 0.062 0.000 2.259 114 L HA 0.593 4.899 4.340 -0.057 0.000 0.288 114 L C 0.212 177.119 176.870 0.062 0.000 1.051 114 L CA 0.911 55.782 54.840 0.051 0.000 0.824 114 L CB 0.292 42.382 42.059 0.051 0.000 1.206 114 L HN 0.715 nan 8.230 nan 0.000 0.429 115 D N -0.183 120.251 120.400 0.057 0.000 3.831 115 D HA 0.126 4.731 4.640 -0.057 0.000 0.327 115 D C 0.529 176.866 176.300 0.062 0.000 1.505 115 D CA 0.377 54.432 54.000 0.092 0.000 0.976 115 D CB 1.504 42.385 40.800 0.136 0.000 1.421 115 D HN 0.312 nan 8.370 nan 0.000 0.624 116 T N -0.895 113.709 114.554 0.083 0.000 3.194 116 T HA 0.488 4.804 4.350 -0.057 0.000 0.251 116 T C 1.017 175.728 174.700 0.017 0.000 1.132 116 T CA 0.977 63.100 62.100 0.039 0.000 1.028 116 T CB -0.052 68.840 68.868 0.040 0.000 0.976 116 T HN 0.825 nan 8.240 nan 0.000 0.535 117 G N -0.005 108.806 108.800 0.018 0.000 2.526 117 G HA2 0.145 4.071 3.960 -0.057 0.000 0.250 117 G HA3 0.145 4.071 3.960 -0.057 0.000 0.250 117 G C -1.116 173.794 174.900 0.016 0.000 1.289 117 G CA -0.465 44.639 45.100 0.008 0.000 0.947 117 G HN 1.037 nan 8.290 nan 0.000 0.517 118 V N -0.238 119.695 119.914 0.033 0.000 2.971 118 V HA 0.646 4.732 4.120 -0.057 0.000 0.309 118 V C -1.031 175.082 176.094 0.032 0.000 1.130 118 V CA 0.057 62.376 62.300 0.031 0.000 0.964 118 V CB 2.000 33.854 31.823 0.052 0.000 1.029 118 V HN 1.181 nan 8.190 nan 0.000 0.427 119 D N 4.093 124.470 120.400 -0.038 0.000 2.508 119 D HA 0.102 4.708 4.640 -0.057 0.000 0.224 119 D C 0.846 177.075 176.300 -0.117 0.000 1.171 119 D CA -0.012 53.912 54.000 -0.128 0.000 1.006 119 D CB 0.100 40.854 40.800 -0.077 0.000 1.073 119 D HN 0.638 nan 8.370 nan 0.000 0.513 120 Y N 0.981 121.285 120.300 0.008 0.000 2.574 120 Y HA -0.017 4.499 4.550 -0.058 0.000 0.294 120 Y C 1.207 177.126 175.900 0.031 0.000 1.142 120 Y CA 0.699 58.808 58.100 0.016 0.000 1.314 120 Y CB -0.238 38.225 38.460 0.006 0.000 0.991 120 Y HN 0.157 nan 8.280 nan 0.000 0.555 121 D N -0.768 119.506 120.400 -0.209 0.000 2.363 121 D HA -0.024 4.581 4.640 -0.057 0.000 0.214 121 D C -0.228 176.053 176.300 -0.032 0.000 1.093 121 D CA -0.415 53.551 54.000 -0.058 0.000 0.837 121 D CB -1.288 39.423 40.800 -0.148 0.000 0.948 121 D HN 0.577 nan 8.370 nan 0.000 0.507 122 H N 1.815 120.817 119.070 -0.114 0.000 3.070 122 H HA 0.037 4.559 4.556 -0.056 0.000 0.313 122 H C -1.188 174.110 175.328 -0.050 0.000 0.997 122 H CA -0.872 55.115 56.048 -0.102 0.000 1.438 122 H CB 1.220 30.908 29.762 -0.123 0.000 1.455 122 H HN -0.145 nan 8.280 nan 0.000 0.575 123 P HA -0.162 nan 4.420 nan 0.000 0.219 123 P C 0.583 178.005 177.300 0.203 0.000 1.146 123 P CA 1.188 64.346 63.100 0.096 0.000 0.808 123 P CB 0.365 32.078 31.700 0.022 0.000 0.779 124 D N -1.571 119.093 120.400 0.440 0.000 2.328 124 D HA 0.126 4.731 4.640 -0.057 0.000 0.221 124 D C 1.473 177.798 176.300 0.041 0.000 1.072 124 D CA 0.302 54.429 54.000 0.211 0.000 0.850 124 D CB -0.135 40.819 40.800 0.257 0.000 0.922 124 D HN 0.143 nan 8.370 nan 0.000 0.516 125 L N -1.436 119.821 121.223 0.057 0.000 2.885 125 L HA 0.353 4.658 4.340 -0.057 0.000 0.251 125 L C 2.212 179.105 176.870 0.039 0.000 1.071 125 L CA 0.307 55.142 54.840 -0.008 0.000 0.956 125 L CB -0.202 41.818 42.059 -0.065 0.000 1.483 125 L HN -0.119 nan 8.230 nan 0.000 0.525 126 A N 1.195 124.061 122.820 0.077 0.000 1.892 126 A HA -0.246 4.039 4.320 -0.057 0.000 0.218 126 A C 2.416 180.043 177.584 0.071 0.000 1.188 126 A CA 2.263 54.354 52.037 0.091 0.000 0.631 126 A CB -0.683 18.373 19.000 0.094 0.000 0.822 126 A HN 0.369 nan 8.150 nan 0.000 0.447 127 A N -0.501 122.348 122.820 0.048 0.000 2.076 127 A HA -0.155 4.131 4.320 -0.057 0.000 0.220 127 A C 1.621 179.223 177.584 0.029 0.000 1.160 127 A CA 1.721 53.778 52.037 0.034 0.000 0.653 127 A CB -0.461 18.548 19.000 0.016 0.000 0.801 127 A HN 0.540 nan 8.150 nan 0.000 0.455 128 N N -0.230 118.485 118.700 0.024 0.000 2.280 128 N HA 0.130 4.836 4.740 -0.057 0.000 0.192 128 N C -0.344 175.197 175.510 0.052 0.000 1.109 128 N CA 0.117 53.178 53.050 0.019 0.000 0.855 128 N CB 0.346 38.825 38.487 -0.013 0.000 0.974 128 N HN 0.256 nan 8.380 nan 0.000 0.482 129 I N 1.330 121.947 120.570 0.079 0.000 2.281 129 I HA 0.166 4.302 4.170 -0.057 0.000 0.293 129 I C 1.241 177.447 176.117 0.148 0.000 1.085 129 I CA -0.384 60.987 61.300 0.117 0.000 1.257 129 I CB 0.235 38.309 38.000 0.124 0.000 1.430 129 I HN -0.069 nan 8.210 nan 0.000 0.489 130 A N 6.075 129.025 122.820 0.216 0.000 2.030 130 A HA 0.058 4.344 4.320 -0.057 0.000 0.215 130 A C 0.363 178.155 177.584 0.347 0.000 1.164 130 A CA 0.428 52.622 52.037 0.261 0.000 0.697 130 A CB 0.282 19.462 19.000 0.299 0.000 0.827 130 A HN 0.660 nan 8.150 nan 0.000 0.457 131 W N -2.147 119.224 121.300 0.119 0.000 3.479 131 W HA 0.513 5.138 4.660 -0.058 0.000 0.304 131 W C -1.969 174.534 176.519 -0.028 0.000 1.243 131 W CA -1.520 55.789 57.345 -0.059 0.000 1.202 131 W CB 1.146 30.367 29.460 -0.398 0.000 1.346 131 W HN -0.012 nan 8.180 nan 0.000 0.539 132 c N 7.983 126.445 118.600 -0.231 0.000 2.478 132 c HA 0.808 5.344 4.570 -0.057 0.000 0.334 132 c C -0.660 173.115 174.090 -0.525 0.000 1.106 132 c CA -0.132 56.018 56.329 -0.299 0.000 1.363 132 c CB -0.701 41.711 42.510 -0.164 0.000 1.941 132 c HN 0.614 nan 8.230 nan 0.000 0.436 133 V N 2.979 122.515 119.914 -0.631 0.000 3.130 133 V HA 0.956 5.042 4.120 -0.057 0.000 0.310 133 V C -0.498 175.387 176.094 -0.349 0.000 1.158 133 V CA -0.370 61.570 62.300 -0.601 0.000 1.029 133 V CB 1.781 32.977 31.823 -1.046 0.000 1.057 133 V HN 0.755 nan 8.190 nan 0.000 0.436 134 S N -0.024 115.530 115.700 -0.243 0.000 2.548 134 S HA 0.736 5.172 4.470 -0.057 0.000 0.286 134 S C 0.307 174.841 174.600 -0.109 0.000 1.098 134 S CA 0.252 58.367 58.200 -0.143 0.000 0.930 134 S CB 2.023 65.167 63.200 -0.093 0.000 1.070 134 S HN 1.701 nan 8.310 nan 0.000 0.480 135 T N 1.643 116.155 114.554 -0.069 0.000 3.145 135 T HA 0.375 4.690 4.350 -0.057 0.000 0.281 135 T C 0.365 175.057 174.700 -0.012 0.000 1.003 135 T CA -0.296 61.783 62.100 -0.035 0.000 0.901 135 T CB -0.533 68.324 68.868 -0.018 0.000 1.112 135 T HN 0.488 nan 8.240 nan 0.000 0.535 136 L N 2.240 123.453 121.223 -0.016 0.000 2.525 136 L HA 0.253 4.559 4.340 -0.057 0.000 0.278 136 L C 0.842 177.713 176.870 0.001 0.000 1.218 136 L CA -0.197 54.641 54.840 -0.003 0.000 0.878 136 L CB 0.076 42.131 42.059 -0.007 0.000 1.127 136 L HN 0.297 nan 8.230 nan 0.000 0.492 137 R N 2.041 122.546 120.500 0.010 0.000 3.951 137 R HA -0.191 4.114 4.340 -0.057 0.000 0.352 137 R C 0.916 177.221 176.300 0.007 0.000 1.178 137 R CA 0.912 57.017 56.100 0.008 0.000 0.949 137 R CB -2.461 27.840 30.300 0.003 0.000 1.452 137 R HN 1.184 nan 8.270 nan 0.000 0.540 138 G N -0.279 108.528 108.800 0.011 0.000 2.136 138 G HA2 -0.346 3.579 3.960 -0.057 0.000 0.242 138 G HA3 -0.346 3.579 3.960 -0.057 0.000 0.242 138 G C -0.129 174.773 174.900 0.005 0.000 0.989 138 G CA 0.662 45.769 45.100 0.011 0.000 0.682 138 G HN 0.356 nan 8.290 nan 0.000 0.522 139 K N 0.309 120.710 120.400 0.000 0.000 2.450 139 K HA 0.565 4.851 4.320 -0.057 0.000 0.257 139 K C 0.096 176.690 176.600 -0.011 0.000 0.953 139 K CA -0.836 55.449 56.287 -0.004 0.000 0.844 139 K CB 2.737 35.233 32.500 -0.006 0.000 1.103 139 K HN 0.043 nan 8.250 nan 0.000 0.429 140 V N 2.339 122.249 119.914 -0.006 0.000 2.470 140 V HA 0.163 4.248 4.120 -0.057 0.000 0.276 140 V C 0.079 176.159 176.094 -0.022 0.000 1.040 140 V CA -0.073 62.217 62.300 -0.016 0.000 1.008 140 V CB 1.067 32.895 31.823 0.009 0.000 0.990 140 V HN 0.742 nan 8.190 nan 0.000 0.477 141 S N 2.851 118.519 115.700 -0.053 0.000 2.538 141 S HA 0.507 4.943 4.470 -0.057 0.000 0.288 141 S C 0.546 175.090 174.600 -0.094 0.000 1.108 141 S CA 0.059 58.227 58.200 -0.052 0.000 0.971 141 S CB 1.932 65.103 63.200 -0.048 0.000 1.041 141 S HN 0.971 nan 8.310 nan 0.000 0.483 142 T N 0.969 115.487 114.554 -0.061 0.000 3.092 142 T HA 0.366 4.681 4.350 -0.057 0.000 0.258 142 T C 0.130 174.779 174.700 -0.085 0.000 1.031 142 T CA -0.283 61.768 62.100 -0.082 0.000 0.925 142 T CB -0.284 68.615 68.868 0.052 0.000 1.036 142 T HN 0.522 nan 8.240 nan 0.000 0.544 143 K N 1.289 121.645 120.400 -0.073 0.000 2.412 143 K HA 0.280 4.566 4.320 -0.057 0.000 0.281 143 K C 1.004 177.536 176.600 -0.112 0.000 1.027 143 K CA -0.311 55.931 56.287 -0.075 0.000 0.989 143 K CB 0.961 33.433 32.500 -0.046 0.000 0.935 143 K HN 0.158 nan 8.250 nan 0.000 0.475 144 L N 2.392 123.517 121.223 -0.164 0.000 2.043 144 L HA -0.261 4.045 4.340 -0.057 0.000 0.212 144 L C 2.531 179.384 176.870 -0.028 0.000 1.075 144 L CA 1.465 56.148 54.840 -0.262 0.000 0.752 144 L CB -0.460 41.326 42.059 -0.455 0.000 0.891 144 L HN 0.638 nan 8.230 nan 0.000 0.432 145 R N 0.299 120.804 120.500 0.008 0.000 2.127 145 R HA -0.186 4.119 4.340 -0.057 0.000 0.238 145 R C 1.678 177.993 176.300 0.026 0.000 1.134 145 R CA 1.837 57.964 56.100 0.046 0.000 0.975 145 R CB -0.232 30.082 30.300 0.023 0.000 0.865 145 R HN 0.343 nan 8.270 nan 0.000 0.447 146 D N -0.917 119.478 120.400 -0.008 0.000 2.240 146 D HA -0.057 4.549 4.640 -0.057 0.000 0.206 146 D C 1.736 178.019 176.300 -0.027 0.000 0.963 146 D CA 1.242 55.230 54.000 -0.020 0.000 0.863 146 D CB -0.096 40.682 40.800 -0.037 0.000 0.973 146 D HN 0.504 nan 8.370 nan 0.000 0.501 147 c N 0.623 119.198 118.600 -0.041 0.000 2.594 147 c HA 0.632 5.168 4.570 -0.057 0.000 0.265 147 c C 1.370 175.478 174.090 0.030 0.000 1.351 147 c CA -0.679 55.620 56.329 -0.051 0.000 1.744 147 c CB -1.009 41.425 42.510 -0.127 0.000 1.890 147 c HN 0.097 nan 8.230 nan 0.000 0.551 148 A N 1.600 124.481 122.820 0.101 0.000 2.425 148 A HA 0.382 4.668 4.320 -0.057 0.000 0.242 148 A C -0.060 177.548 177.584 0.041 0.000 1.077 148 A CA 0.190 52.313 52.037 0.143 0.000 0.781 148 A CB 0.036 19.140 19.000 0.174 0.000 1.020 148 A HN 0.567 nan 8.150 nan 0.000 0.494 149 D N 0.469 120.874 120.400 0.007 0.000 2.317 149 D HA 0.219 4.825 4.640 -0.057 0.000 0.252 149 D C 0.545 176.812 176.300 -0.053 0.000 1.174 149 D CA 0.357 54.339 54.000 -0.031 0.000 0.866 149 D CB 0.821 41.585 40.800 -0.059 0.000 1.127 149 D HN 0.509 nan 8.370 nan 0.000 0.467 150 Q N 2.511 122.286 119.800 -0.042 0.000 2.219 150 Q HA 0.089 4.394 4.340 -0.057 0.000 0.209 150 Q C 0.833 176.801 176.000 -0.054 0.000 0.854 150 Q CA -0.184 55.593 55.803 -0.044 0.000 0.960 150 Q CB 0.731 29.454 28.738 -0.025 0.000 1.116 150 Q HN 0.448 nan 8.270 nan 0.000 0.500 151 N N -0.876 117.783 118.700 -0.068 0.000 2.672 151 N HA 0.005 4.710 4.740 -0.057 0.000 0.229 151 N C 1.150 176.576 175.510 -0.141 0.000 1.043 151 N CA 1.471 54.487 53.050 -0.057 0.000 0.932 151 N CB 1.251 39.729 38.487 -0.015 0.000 1.500 151 N HN 0.222 nan 8.380 nan 0.000 0.445 152 G N 0.484 109.146 108.800 -0.231 0.000 2.352 152 G HA2 -0.233 3.693 3.960 -0.057 0.000 0.204 152 G HA3 -0.233 3.693 3.960 -0.057 0.000 0.204 152 G C 0.922 175.728 174.900 -0.157 0.000 1.004 152 G CA 0.438 45.172 45.100 -0.610 0.000 0.648 152 G HN 0.527 nan 8.290 nan 0.000 0.491 153 H N 1.395 120.455 119.070 -0.017 0.000 2.319 153 H HA -0.093 4.429 4.556 -0.057 0.000 0.299 153 H C 2.750 178.133 175.328 0.092 0.000 1.092 153 H CA 2.768 58.873 56.048 0.095 0.000 1.302 153 H CB -0.559 29.233 29.762 0.051 0.000 1.373 153 H HN 0.446 nan 8.280 nan 0.000 0.497 154 G N -0.539 108.357 108.800 0.160 0.000 2.440 154 G HA2 -0.262 3.664 3.960 -0.057 0.000 0.218 154 G HA3 -0.262 3.664 3.960 -0.057 0.000 0.218 154 G C 1.802 176.715 174.900 0.022 0.000 1.154 154 G CA 1.301 46.449 45.100 0.081 0.000 0.767 154 G HN 0.410 nan 8.290 nan 0.000 0.552 155 T N -0.355 114.197 114.554 -0.004 0.000 2.759 155 T HA -0.129 4.187 4.350 -0.057 0.000 0.269 155 T C 2.008 176.701 174.700 -0.012 0.000 1.042 155 T CA 1.287 63.361 62.100 -0.042 0.000 1.140 155 T CB -0.337 68.470 68.868 -0.102 0.000 0.864 155 T HN 0.405 nan 8.240 nan 0.000 0.455 156 H N 0.523 119.591 119.070 -0.004 0.000 2.299 156 H HA -0.000 4.521 4.556 -0.057 0.000 0.302 156 H C 2.314 177.600 175.328 -0.070 0.000 1.078 156 H CA 1.375 57.439 56.048 0.026 0.000 1.323 156 H CB -0.345 29.494 29.762 0.128 0.000 1.381 156 H HN 0.150 nan 8.280 nan 0.000 0.498 157 V N 1.412 121.344 119.914 0.029 0.000 2.287 157 V HA -0.265 3.821 4.120 -0.057 0.000 0.248 157 V C 2.887 178.938 176.094 -0.073 0.000 1.053 157 V CA 1.875 64.151 62.300 -0.039 0.000 1.027 157 V CB -0.551 31.235 31.823 -0.063 0.000 0.646 157 V HN 0.342 nan 8.190 nan 0.000 0.447 158 I N 0.531 121.065 120.570 -0.060 0.000 2.286 158 I HA -0.166 3.970 4.170 -0.057 0.000 0.248 158 I C 2.535 178.584 176.117 -0.112 0.000 1.115 158 I CA 1.618 62.878 61.300 -0.067 0.000 1.392 158 I CB -0.808 37.166 38.000 -0.044 0.000 1.065 158 I HN 0.417 nan 8.210 nan 0.000 0.418 159 G N -0.046 108.660 108.800 -0.158 0.000 2.432 159 G HA2 -0.207 3.719 3.960 -0.057 0.000 0.219 159 G HA3 -0.207 3.719 3.960 -0.057 0.000 0.219 159 G C 1.635 176.418 174.900 -0.196 0.000 1.135 159 G CA 1.258 46.243 45.100 -0.193 0.000 0.767 159 G HN 0.279 nan 8.290 nan 0.000 0.550 160 T N 1.263 115.676 114.554 -0.236 0.000 2.788 160 T HA -0.028 4.288 4.350 -0.057 0.000 0.268 160 T C 2.340 176.898 174.700 -0.236 0.000 1.044 160 T CA 0.899 62.823 62.100 -0.293 0.000 1.139 160 T CB -0.092 68.543 68.868 -0.389 0.000 0.867 160 T HN 0.292 nan 8.240 nan 0.000 0.454 161 I N 0.476 120.949 120.570 -0.162 0.000 2.277 161 I HA 0.049 4.184 4.170 -0.057 0.000 0.243 161 I C 2.104 178.170 176.117 -0.086 0.000 1.094 161 I CA 1.047 62.285 61.300 -0.103 0.000 1.393 161 I CB -0.071 37.889 38.000 -0.067 0.000 1.078 161 I HN 0.155 nan 8.210 nan 0.000 0.417 162 A N 0.326 123.087 122.820 -0.098 0.000 2.592 162 A HA 0.647 4.933 4.320 -0.057 0.000 0.290 162 A C 0.612 178.131 177.584 -0.109 0.000 0.998 162 A CA -0.227 51.753 52.037 -0.096 0.000 0.983 162 A CB -0.193 18.764 19.000 -0.071 0.000 1.240 162 A HN 0.157 nan 8.150 nan 0.000 0.535 163 A N 0.533 123.281 122.820 -0.120 0.000 2.540 163 A HA 0.475 4.761 4.320 -0.057 0.000 0.239 163 A C 0.335 177.844 177.584 -0.125 0.000 1.061 163 A CA 0.127 52.099 52.037 -0.109 0.000 0.758 163 A CB -0.283 18.663 19.000 -0.090 0.000 0.991 163 A HN 0.581 nan 8.150 nan 0.000 0.502 164 L N 2.079 123.244 121.223 -0.096 0.000 2.485 164 L HA 0.036 4.342 4.340 -0.057 0.000 0.275 164 L C 0.904 177.688 176.870 -0.145 0.000 1.207 164 L CA -0.236 54.534 54.840 -0.116 0.000 0.855 164 L CB 0.156 42.180 42.059 -0.058 0.000 1.114 164 L HN 0.766 nan 8.230 nan 0.000 0.485 165 N N 3.072 121.640 118.700 -0.220 0.000 2.439 165 N HA 0.164 4.870 4.740 -0.057 0.000 0.243 165 N C -0.842 174.597 175.510 -0.119 0.000 1.088 165 N CA -0.165 52.747 53.050 -0.230 0.000 0.940 165 N CB -0.098 38.143 38.487 -0.409 0.000 1.180 165 N HN 0.768 nan 8.380 nan 0.000 0.505 166 N N 1.269 119.929 118.700 -0.067 0.000 3.635 166 N HA 0.241 4.946 4.740 -0.057 0.000 0.347 166 N C -0.676 174.826 175.510 -0.013 0.000 1.596 166 N CA -0.413 52.618 53.050 -0.032 0.000 0.778 166 N CB 0.248 38.723 38.487 -0.019 0.000 2.436 166 N HN -0.001 nan 8.380 nan 0.000 0.569 167 D N -0.335 120.064 120.400 -0.001 0.000 2.340 167 D HA 0.287 4.893 4.640 -0.057 0.000 0.217 167 D C 0.139 176.440 176.300 0.002 0.000 1.081 167 D CA 0.259 54.260 54.000 0.002 0.000 0.842 167 D CB 0.414 41.217 40.800 0.005 0.000 0.934 167 D HN 0.564 nan 8.370 nan 0.000 0.511 168 I N -4.859 115.716 120.570 0.008 0.000 3.042 168 I HA 0.683 4.819 4.170 -0.057 0.000 0.310 168 I C 0.954 177.068 176.117 -0.006 0.000 1.117 168 I CA -0.769 60.537 61.300 0.011 0.000 1.003 168 I CB 2.250 40.288 38.000 0.064 0.000 1.228 168 I HN 0.020 nan 8.210 nan 0.000 0.443 169 G N 2.428 111.161 108.800 -0.113 0.000 2.565 169 G HA2 -0.170 3.755 3.960 -0.057 0.000 0.295 169 G HA3 -0.170 3.755 3.960 -0.057 0.000 0.295 169 G C 0.110 174.867 174.900 -0.238 0.000 1.165 169 G CA 1.277 46.181 45.100 -0.327 0.000 0.977 169 G HN 1.820 nan 8.290 nan 0.000 0.546 170 V N -3.202 116.686 119.914 -0.043 0.000 3.271 170 V HA 0.953 5.038 4.120 -0.057 0.000 0.305 170 V C 0.097 176.180 176.094 -0.018 0.000 1.303 170 V CA 0.067 62.349 62.300 -0.030 0.000 1.038 170 V CB 1.184 33.005 31.823 -0.003 0.000 1.197 170 V HN 2.245 nan 8.190 nan 0.000 0.478 171 V N -0.288 119.613 119.914 -0.021 0.000 2.817 171 V HA 0.823 4.909 4.120 -0.057 0.000 0.303 171 V C 0.213 176.281 176.094 -0.043 0.000 1.151 171 V CA 0.533 62.795 62.300 -0.064 0.000 0.929 171 V CB 1.432 33.211 31.823 -0.073 0.000 1.030 171 V HN 1.566 nan 8.190 nan 0.000 0.427 172 G N 3.440 112.178 108.800 -0.103 0.000 2.562 172 G HA2 0.444 4.370 3.960 -0.057 0.000 0.275 172 G HA3 0.444 4.370 3.960 -0.057 0.000 0.275 172 G C 0.970 175.903 174.900 0.056 0.000 1.196 172 G CA 0.223 45.281 45.100 -0.069 0.000 0.908 172 G HN 0.916 nan 8.290 nan 0.000 0.524 173 V N 0.815 120.774 119.914 0.075 0.000 2.332 173 V HA -0.054 4.031 4.120 -0.057 0.000 0.248 173 V C 1.990 178.271 176.094 0.312 0.000 1.055 173 V CA 2.329 64.758 62.300 0.216 0.000 1.038 173 V CB -0.586 31.300 31.823 0.106 0.000 0.651 173 V HN 0.848 nan 8.190 nan 0.000 0.450 174 A N 0.288 123.169 122.820 0.101 0.000 2.938 174 A HA 0.553 4.838 4.320 -0.057 0.000 0.344 174 A C -1.672 175.847 177.584 -0.108 0.000 1.142 174 A CA -0.997 51.061 52.037 0.036 0.000 0.841 174 A CB 0.456 19.478 19.000 0.037 0.000 1.083 174 A HN 0.327 nan 8.150 nan 0.000 0.479 175 P HA 0.027 nan 4.420 nan 0.000 0.242 175 P C 1.004 178.166 177.300 -0.229 0.000 1.197 175 P CA 1.260 64.171 63.100 -0.315 0.000 0.765 175 P CB 0.307 31.657 31.700 -0.583 0.000 0.936 176 G N -0.673 108.020 108.800 -0.178 0.000 3.228 176 G HA2 0.123 4.048 3.960 -0.057 0.000 0.245 176 G HA3 0.123 4.048 3.960 -0.057 0.000 0.245 176 G C -0.015 174.842 174.900 -0.072 0.000 1.051 176 G CA 0.070 45.103 45.100 -0.112 0.000 0.809 176 G HN 0.185 nan 8.290 nan 0.000 0.531 177 V N 1.126 121.000 119.914 -0.068 0.000 2.614 177 V HA 0.222 4.307 4.120 -0.057 0.000 0.291 177 V C 0.140 176.201 176.094 -0.054 0.000 1.049 177 V CA -0.422 61.844 62.300 -0.057 0.000 1.038 177 V CB 1.237 33.031 31.823 -0.050 0.000 0.980 177 V HN 0.430 nan 8.190 nan 0.000 0.481 178 Q N 5.495 125.257 119.800 -0.063 0.000 2.337 178 Q HA 0.331 4.636 4.340 -0.057 0.000 0.270 178 Q C -0.647 175.309 176.000 -0.074 0.000 1.002 178 Q CA 0.070 55.843 55.803 -0.051 0.000 0.888 178 Q CB 0.961 29.658 28.738 -0.068 0.000 1.222 178 Q HN 0.522 nan 8.270 nan 0.000 0.400 179 I N 2.896 123.468 120.570 0.004 0.000 2.441 179 I HA 0.226 4.362 4.170 -0.057 0.000 0.295 179 I C -0.820 175.438 176.117 0.234 0.000 0.994 179 I CA -0.819 60.505 61.300 0.040 0.000 1.144 179 I CB 1.036 39.065 38.000 0.048 0.000 1.314 179 I HN 0.531 nan 8.210 nan 0.000 0.445 180 Y N 3.296 123.660 120.300 0.106 0.000 2.385 180 Y HA 0.237 4.754 4.550 -0.055 0.000 0.341 180 Y C 0.865 176.789 175.900 0.040 0.000 0.965 180 Y CA -1.145 57.045 58.100 0.151 0.000 1.180 180 Y CB 1.396 40.016 38.460 0.267 0.000 1.139 180 Y HN 0.425 nan 8.280 nan 0.000 0.502 181 S N 3.657 119.432 115.700 0.125 0.000 2.430 181 S HA 0.566 5.001 4.470 -0.057 0.000 0.289 181 S C -0.782 173.762 174.600 -0.094 0.000 1.143 181 S CA -0.482 57.731 58.200 0.021 0.000 1.067 181 S CB -0.156 63.053 63.200 0.015 0.000 0.964 181 S HN 0.352 nan 8.310 nan 0.000 0.485 182 V N 7.264 127.140 119.914 -0.064 0.000 2.350 182 V HA 0.440 4.526 4.120 -0.057 0.000 0.285 182 V C 0.375 176.425 176.094 -0.073 0.000 1.014 182 V CA -0.829 61.393 62.300 -0.130 0.000 0.831 182 V CB 1.132 32.907 31.823 -0.081 0.000 1.000 182 V HN 0.834 nan 8.190 nan 0.000 0.433 183 R N 3.943 124.387 120.500 -0.094 0.000 2.220 183 R HA 0.363 4.669 4.340 -0.057 0.000 0.340 183 R C 0.571 176.851 176.300 -0.032 0.000 1.076 183 R CA -0.033 56.039 56.100 -0.048 0.000 0.920 183 R CB 0.971 31.241 30.300 -0.050 0.000 1.062 183 R HN 0.716 nan 8.270 nan 0.000 0.469 184 V N 2.747 122.657 119.914 -0.006 0.000 3.556 184 V HA 0.325 4.410 4.120 -0.057 0.000 0.287 184 V C 0.058 176.162 176.094 0.018 0.000 1.422 184 V CA -0.101 62.205 62.300 0.009 0.000 1.038 184 V CB 0.059 31.894 31.823 0.021 0.000 0.850 184 V HN 0.441 nan 8.190 nan 0.000 0.437 185 L N 2.317 123.547 121.223 0.012 0.000 2.346 185 L HA 0.641 4.946 4.340 -0.057 0.000 0.274 185 L C -0.258 176.611 176.870 -0.003 0.000 1.007 185 L CA -0.786 54.057 54.840 0.005 0.000 0.818 185 L CB 1.871 43.925 42.059 -0.008 0.000 1.284 185 L HN 0.316 nan 8.230 nan 0.000 0.424 186 D N 1.613 122.010 120.400 -0.005 0.000 2.478 186 D HA 0.237 4.843 4.640 -0.057 0.000 0.274 186 D C 1.037 177.329 176.300 -0.014 0.000 1.234 186 D CA -0.158 53.838 54.000 -0.008 0.000 1.069 186 D CB 0.772 41.570 40.800 -0.004 0.000 1.113 186 D HN 0.498 nan 8.370 nan 0.000 0.571 187 A N -0.632 122.180 122.820 -0.013 0.000 2.024 187 A HA -0.184 4.101 4.320 -0.057 0.000 0.220 187 A C 2.061 179.634 177.584 -0.018 0.000 1.164 187 A CA 1.214 53.241 52.037 -0.016 0.000 0.643 187 A CB -0.644 18.349 19.000 -0.013 0.000 0.806 187 A HN 0.539 nan 8.150 nan 0.000 0.451 188 R N -1.545 118.944 120.500 -0.018 0.000 2.299 188 R HA 0.188 4.494 4.340 -0.057 0.000 0.197 188 R C 1.294 177.570 176.300 -0.040 0.000 0.971 188 R CA 0.518 56.605 56.100 -0.022 0.000 1.030 188 R CB -0.125 30.165 30.300 -0.016 0.000 0.932 188 R HN 0.684 nan 8.270 nan 0.000 0.477 189 G N 1.427 110.197 108.800 -0.051 0.000 2.136 189 G HA2 -0.295 3.630 3.960 -0.057 0.000 0.242 189 G HA3 -0.295 3.630 3.960 -0.057 0.000 0.242 189 G C 0.033 174.889 174.900 -0.074 0.000 0.989 189 G CA 0.390 45.431 45.100 -0.097 0.000 0.682 189 G HN 0.426 nan 8.290 nan 0.000 0.522 190 S N -0.798 114.882 115.700 -0.034 0.000 2.608 190 S HA 0.885 5.320 4.470 -0.057 0.000 0.291 190 S C 0.175 174.784 174.600 0.015 0.000 1.146 190 S CA -0.084 58.112 58.200 -0.007 0.000 1.043 190 S CB 2.739 65.940 63.200 0.001 0.000 1.037 190 S HN 1.772 nan 8.310 nan 0.000 0.520 191 G N 0.599 109.427 108.800 0.046 0.000 2.719 191 G HA2 0.546 4.472 3.960 -0.057 0.000 0.298 191 G HA3 0.546 4.472 3.960 -0.057 0.000 0.298 191 G C -0.673 174.302 174.900 0.124 0.000 1.411 191 G CA -0.758 44.383 45.100 0.069 0.000 0.991 191 G HN 1.068 nan 8.290 nan 0.000 0.509 192 S N 0.947 116.720 115.700 0.123 0.000 2.565 192 S HA 0.265 4.701 4.470 -0.057 0.000 0.274 192 S C 0.849 175.616 174.600 0.279 0.000 1.309 192 S CA -0.571 57.734 58.200 0.175 0.000 1.043 192 S CB 0.955 64.227 63.200 0.120 0.000 0.939 192 S HN 0.571 nan 8.310 nan 0.000 0.504 193 Y N 1.796 122.160 120.300 0.106 0.000 2.207 193 Y HA -0.238 4.278 4.550 -0.056 0.000 0.287 193 Y C 3.097 179.132 175.900 0.225 0.000 1.156 193 Y CA 1.185 59.372 58.100 0.144 0.000 1.182 193 Y CB -0.269 38.284 38.460 0.154 0.000 0.979 193 Y HN 0.936 nan 8.280 nan 0.000 0.521 194 S N -0.151 115.783 115.700 0.390 0.000 2.370 194 S HA -0.220 4.215 4.470 -0.057 0.000 0.226 194 S C 1.468 176.178 174.600 0.182 0.000 1.033 194 S CA 1.647 60.013 58.200 0.277 0.000 1.011 194 S CB -0.512 62.757 63.200 0.116 0.000 0.852 194 S HN 0.381 nan 8.310 nan 0.000 0.457 195 D N 1.739 122.221 120.400 0.138 0.000 2.144 195 D HA 0.065 4.671 4.640 -0.057 0.000 0.200 195 D C 1.913 178.262 176.300 0.080 0.000 0.978 195 D CA 0.947 55.000 54.000 0.087 0.000 0.833 195 D CB -0.404 40.434 40.800 0.063 0.000 0.961 195 D HN 0.473 nan 8.370 nan 0.000 0.470 196 I N 1.100 121.725 120.570 0.092 0.000 2.252 196 I HA -0.222 3.914 4.170 -0.057 0.000 0.245 196 I C 2.479 178.631 176.117 0.059 0.000 1.102 196 I CA 0.951 62.281 61.300 0.050 0.000 1.385 196 I CB -0.203 37.792 38.000 -0.008 0.000 1.064 196 I HN -0.082 nan 8.210 nan 0.000 0.414 197 A N 1.189 124.071 122.820 0.104 0.000 1.902 197 A HA -0.186 4.100 4.320 -0.057 0.000 0.217 197 A C 2.307 179.959 177.584 0.112 0.000 1.181 197 A CA 1.565 53.678 52.037 0.126 0.000 0.623 197 A CB -0.901 18.264 19.000 0.275 0.000 0.818 197 A HN 0.390 nan 8.150 nan 0.000 0.443 198 I N -0.228 120.407 120.570 0.108 0.000 2.208 198 I HA -0.248 3.887 4.170 -0.057 0.000 0.245 198 I C 2.694 178.847 176.117 0.059 0.000 1.097 198 I CA 1.187 62.532 61.300 0.075 0.000 1.363 198 I CB -0.762 37.273 38.000 0.057 0.000 1.051 198 I HN 0.407 nan 8.210 nan 0.000 0.413 199 G N 1.306 110.134 108.800 0.047 0.000 2.440 199 G HA2 -0.209 3.717 3.960 -0.057 0.000 0.218 199 G HA3 -0.209 3.717 3.960 -0.057 0.000 0.218 199 G C 1.694 176.631 174.900 0.062 0.000 1.154 199 G CA 0.700 45.819 45.100 0.033 0.000 0.767 199 G HN 0.334 nan 8.290 nan 0.000 0.552 200 I N 0.579 121.191 120.570 0.069 0.000 2.226 200 I HA -0.160 3.976 4.170 -0.057 0.000 0.245 200 I C 2.652 178.825 176.117 0.093 0.000 1.100 200 I CA 1.615 62.964 61.300 0.081 0.000 1.374 200 I CB -0.272 37.768 38.000 0.066 0.000 1.057 200 I HN 0.335 nan 8.210 nan 0.000 0.413 201 E N 0.747 120.999 120.200 0.086 0.000 2.085 201 E HA -0.280 4.036 4.350 -0.057 0.000 0.194 201 E C 2.225 178.894 176.600 0.115 0.000 0.994 201 E CA 1.306 57.759 56.400 0.088 0.000 0.801 201 E CB 0.069 29.816 29.700 0.078 0.000 0.743 201 E HN 0.384 nan 8.360 nan 0.000 0.453 202 Q N -0.126 119.751 119.800 0.128 0.000 2.124 202 Q HA -0.107 4.198 4.340 -0.057 0.000 0.202 202 Q C 2.127 178.310 176.000 0.304 0.000 0.977 202 Q CA 1.399 57.326 55.803 0.207 0.000 0.850 202 Q CB -0.355 28.459 28.738 0.126 0.000 0.901 202 Q HN 0.433 nan 8.270 nan 0.000 0.429 203 A N 0.329 123.297 122.820 0.246 0.000 2.015 203 A HA -0.085 4.201 4.320 -0.057 0.000 0.219 203 A C 2.087 179.821 177.584 0.250 0.000 1.163 203 A CA 0.769 52.995 52.037 0.316 0.000 0.646 203 A CB -0.410 18.729 19.000 0.233 0.000 0.806 203 A HN 0.298 nan 8.150 nan 0.000 0.448 204 I N -0.792 119.877 120.570 0.165 0.000 2.339 204 I HA -0.141 3.995 4.170 -0.057 0.000 0.245 204 I C 2.225 178.397 176.117 0.091 0.000 1.096 204 I CA 0.749 62.116 61.300 0.110 0.000 1.408 204 I CB -0.271 37.776 38.000 0.078 0.000 1.092 204 I HN 0.234 nan 8.210 nan 0.000 0.423 205 L N 0.612 121.891 121.223 0.092 0.000 2.093 205 L HA 0.042 4.348 4.340 -0.057 0.000 0.208 205 L C 1.353 178.208 176.870 -0.025 0.000 1.085 205 L CA 0.758 55.624 54.840 0.042 0.000 0.755 205 L CB -1.141 40.953 42.059 0.059 0.000 0.904 205 L HN 0.491 nan 8.230 nan 0.000 0.435 206 G N -0.505 108.276 108.800 -0.032 0.000 2.877 206 G HA2 -0.232 3.693 3.960 -0.057 0.000 0.279 206 G HA3 -0.232 3.693 3.960 -0.057 0.000 0.279 206 G C -2.039 172.354 174.900 -0.845 0.000 1.431 206 G CA -0.301 44.566 45.100 -0.389 0.000 0.883 206 G HN 0.050 nan 8.290 nan 0.000 0.547 207 P HA -0.043 nan 4.420 nan 0.000 0.217 207 P C 1.343 178.347 177.300 -0.493 0.000 1.148 207 P CA 1.998 64.345 63.100 -1.254 0.000 0.828 207 P CB -0.125 30.870 31.700 -1.175 0.000 0.783 208 D N -1.948 118.242 120.400 -0.349 0.000 2.349 208 D HA 0.053 4.659 4.640 -0.057 0.000 0.224 208 D C 1.442 177.673 176.300 -0.115 0.000 1.029 208 D CA 0.742 54.631 54.000 -0.185 0.000 0.879 208 D CB -1.157 39.559 40.800 -0.141 0.000 0.906 208 D HN 0.206 nan 8.370 nan 0.000 0.528 209 G N -0.754 107.981 108.800 -0.108 0.000 2.168 209 G HA2 -0.230 3.696 3.960 -0.057 0.000 0.263 209 G HA3 -0.230 3.696 3.960 -0.057 0.000 0.263 209 G C 0.010 174.897 174.900 -0.021 0.000 0.977 209 G CA 0.470 45.549 45.100 -0.035 0.000 0.659 209 G HN 0.460 nan 8.290 nan 0.000 0.533 210 V N -0.213 119.680 119.914 -0.035 0.000 2.531 210 V HA 0.725 4.811 4.120 -0.057 0.000 0.301 210 V C 1.196 177.281 176.094 -0.014 0.000 1.034 210 V CA -0.004 62.284 62.300 -0.020 0.000 0.865 210 V CB 1.242 33.050 31.823 -0.025 0.000 0.995 210 V HN 0.691 nan 8.190 nan 0.000 0.424 211 A N 3.057 125.877 122.820 0.000 0.000 1.858 211 A HA -0.057 4.229 4.320 -0.057 0.000 0.216 211 A C 0.983 178.567 177.584 0.001 0.000 1.190 211 A CA 2.008 54.049 52.037 0.007 0.000 0.617 211 A CB -0.119 18.889 19.000 0.014 0.000 0.827 211 A HN 0.810 nan 8.150 nan 0.000 0.443 212 D N -1.803 118.595 120.400 -0.002 0.000 2.363 212 D HA 0.348 4.954 4.640 -0.057 0.000 0.258 212 D C 0.533 176.830 176.300 -0.005 0.000 1.259 212 D CA -0.341 53.658 54.000 -0.002 0.000 0.921 212 D CB 0.551 41.351 40.800 0.001 0.000 1.201 212 D HN 0.166 nan 8.370 nan 0.000 0.524 213 K N 0.618 121.012 120.400 -0.009 0.000 2.057 213 K HA -0.123 4.163 4.320 -0.057 0.000 0.207 213 K C 0.953 177.549 176.600 -0.007 0.000 1.049 213 K CA 1.682 57.962 56.287 -0.012 0.000 0.931 213 K CB 0.254 32.744 32.500 -0.017 0.000 0.714 213 K HN 0.388 nan 8.250 nan 0.000 0.440 214 D N -1.593 118.805 120.400 -0.004 0.000 2.349 214 D HA 0.068 4.673 4.640 -0.057 0.000 0.214 214 D C 0.945 177.245 176.300 0.000 0.000 1.063 214 D CA 0.545 54.544 54.000 -0.002 0.000 0.847 214 D CB 0.337 41.138 40.800 0.001 0.000 0.933 214 D HN 0.224 nan 8.370 nan 0.000 0.513 215 G N 1.803 110.603 108.800 -0.000 0.000 2.155 215 G HA2 -0.335 3.591 3.960 -0.057 0.000 0.257 215 G HA3 -0.335 3.591 3.960 -0.057 0.000 0.257 215 G C 0.516 175.417 174.900 0.002 0.000 0.983 215 G CA 0.593 45.694 45.100 0.001 0.000 0.676 215 G HN 0.538 nan 8.290 nan 0.000 0.528 216 D N -0.578 119.824 120.400 0.003 0.000 2.340 216 D HA 0.363 4.969 4.640 -0.057 0.000 0.220 216 D C 1.943 178.245 176.300 0.004 0.000 1.039 216 D CA 0.794 54.797 54.000 0.004 0.000 0.866 216 D CB -0.576 40.229 40.800 0.007 0.000 0.913 216 D HN 1.528 nan 8.370 nan 0.000 0.523 217 G N 0.223 109.024 108.800 0.002 0.000 2.184 217 G HA2 -0.289 3.637 3.960 -0.057 0.000 0.264 217 G HA3 -0.289 3.637 3.960 -0.057 0.000 0.264 217 G C 0.148 175.047 174.900 -0.002 0.000 0.975 217 G CA 0.304 45.404 45.100 -0.000 0.000 0.642 217 G HN 0.459 nan 8.290 nan 0.000 0.536 218 I N 0.840 121.412 120.570 0.003 0.000 2.331 218 I HA 0.508 4.644 4.170 -0.057 0.000 0.292 218 I C 1.263 177.383 176.117 0.005 0.000 0.998 218 I CA -0.707 60.596 61.300 0.006 0.000 1.267 218 I CB 1.081 39.092 38.000 0.019 0.000 1.386 218 I HN 0.034 nan 8.210 nan 0.000 0.476 219 I N 3.728 124.297 120.570 -0.001 0.000 4.021 219 I HA 0.276 4.412 4.170 -0.057 0.000 0.245 219 I C 1.141 177.255 176.117 -0.004 0.000 1.093 219 I CA -0.132 61.168 61.300 -0.001 0.000 1.702 219 I CB -0.094 37.906 38.000 0.001 0.000 1.597 219 I HN 0.554 nan 8.210 nan 0.000 0.443 220 A N 1.121 123.935 122.820 -0.010 0.000 2.520 220 A HA 0.378 4.664 4.320 -0.057 0.000 0.245 220 A C 1.197 178.775 177.584 -0.011 0.000 1.072 220 A CA 0.869 52.895 52.037 -0.019 0.000 0.761 220 A CB -0.618 18.367 19.000 -0.025 0.000 1.004 220 A HN 0.992 nan 8.150 nan 0.000 0.499 221 G N 1.472 110.254 108.800 -0.031 0.000 2.205 221 G HA2 -0.228 3.698 3.960 -0.057 0.000 0.261 221 G HA3 -0.228 3.698 3.960 -0.057 0.000 0.261 221 G C 0.132 175.054 174.900 0.037 0.000 0.980 221 G CA 0.494 45.593 45.100 -0.000 0.000 0.632 221 G HN 1.037 nan 8.290 nan 0.000 0.533 222 D N 1.224 121.631 120.400 0.012 0.000 2.316 222 D HA 0.398 5.004 4.640 -0.057 0.000 0.245 222 D C -0.275 176.024 176.300 -0.002 0.000 1.171 222 D CA -1.813 52.205 54.000 0.030 0.000 0.856 222 D CB 1.486 42.298 40.800 0.020 0.000 1.090 222 D HN 0.178 nan 8.370 nan 0.000 0.476 223 P HA -0.093 nan 4.420 nan 0.000 0.226 223 P C 0.707 178.003 177.300 -0.006 0.000 1.153 223 P CA 0.571 63.666 63.100 -0.008 0.000 0.777 223 P CB 0.527 32.260 31.700 0.055 0.000 0.794 224 D N -0.601 119.801 120.400 0.004 0.000 2.277 224 D HA -0.049 4.556 4.640 -0.057 0.000 0.208 224 D C 0.479 176.769 176.300 -0.016 0.000 0.962 224 D CA 0.624 54.621 54.000 -0.004 0.000 0.865 224 D CB 0.024 40.826 40.800 0.003 0.000 0.939 224 D HN 0.028 nan 8.370 nan 0.000 0.510 225 D N -0.578 119.812 120.400 -0.017 0.000 2.440 225 D HA 0.134 4.739 4.640 -0.057 0.000 0.258 225 D C -0.004 176.279 176.300 -0.027 0.000 1.092 225 D CA -0.250 53.737 54.000 -0.022 0.000 1.016 225 D CB 1.358 42.150 40.800 -0.013 0.000 1.141 225 D HN 0.176 nan 8.370 nan 0.000 0.552 226 D N -1.582 118.804 120.400 -0.024 0.000 2.535 226 D HA 0.236 4.841 4.640 -0.057 0.000 0.229 226 D C 0.178 176.531 176.300 0.089 0.000 1.238 226 D CA -0.480 53.523 54.000 0.006 0.000 0.824 226 D CB -0.190 40.576 40.800 -0.057 0.000 1.045 226 D HN 0.295 nan 8.370 nan 0.000 0.500 227 A N 0.593 123.448 122.820 0.059 0.000 2.483 227 A HA 0.520 4.805 4.320 -0.057 0.000 0.238 227 A C 0.884 178.518 177.584 0.083 0.000 1.070 227 A CA 0.062 52.162 52.037 0.105 0.000 0.770 227 A CB 0.106 19.138 19.000 0.053 0.000 1.008 227 A HN 0.455 nan 8.150 nan 0.000 0.497 228 A N 1.091 123.987 122.820 0.128 0.000 2.366 228 A HA 0.466 4.752 4.320 -0.057 0.000 0.249 228 A C 0.614 178.182 177.584 -0.027 0.000 1.084 228 A CA 0.142 52.157 52.037 -0.036 0.000 0.794 228 A CB 0.056 19.081 19.000 0.041 0.000 1.034 228 A HN 0.853 nan 8.150 nan 0.000 0.491 229 E N -0.625 119.535 120.200 -0.067 0.000 2.431 229 E HA 0.243 4.558 4.350 -0.057 0.000 0.200 229 E C -0.539 176.051 176.600 -0.018 0.000 0.995 229 E CA 0.520 56.895 56.400 -0.042 0.000 0.915 229 E CB 0.750 30.414 29.700 -0.060 0.000 0.930 229 E HN 0.348 nan 8.360 nan 0.000 0.496 230 V N 1.260 121.165 119.914 -0.015 0.000 2.760 230 V HA 0.432 4.518 4.120 -0.057 0.000 0.309 230 V C -0.635 175.480 176.094 0.035 0.000 1.077 230 V CA -0.744 61.565 62.300 0.014 0.000 0.910 230 V CB 2.248 34.075 31.823 0.007 0.000 1.008 230 V HN -0.013 nan 8.190 nan 0.000 0.424 231 I N 2.767 123.373 120.570 0.061 0.000 2.389 231 I HA 0.503 4.639 4.170 -0.057 0.000 0.288 231 I C -0.135 176.029 176.117 0.077 0.000 0.999 231 I CA -0.140 61.207 61.300 0.077 0.000 1.129 231 I CB 2.017 40.072 38.000 0.091 0.000 1.288 231 I HN 0.603 nan 8.210 nan 0.000 0.444 232 S N 7.662 123.406 115.700 0.072 0.000 2.498 232 S HA 0.647 5.082 4.470 -0.057 0.000 0.317 232 S C -0.589 174.056 174.600 0.076 0.000 1.090 232 S CA -0.608 57.635 58.200 0.072 0.000 1.089 232 S CB 0.663 63.897 63.200 0.056 0.000 0.997 232 S HN 0.525 nan 8.310 nan 0.000 0.470 233 M N 3.974 123.624 119.600 0.083 0.000 2.006 233 M HA 0.267 4.713 4.480 -0.057 0.000 0.314 233 M C -0.217 176.141 176.300 0.097 0.000 0.926 233 M CA -0.258 55.092 55.300 0.083 0.000 0.906 233 M CB 1.550 34.193 32.600 0.071 0.000 1.422 233 M HN 0.435 nan 8.290 nan 0.000 0.397 234 S N 4.523 120.296 115.700 0.123 0.000 3.697 234 S HA 0.438 4.874 4.470 -0.057 0.000 0.207 234 S C -0.527 174.187 174.600 0.189 0.000 1.459 234 S CA -0.469 57.830 58.200 0.165 0.000 1.122 234 S CB -0.905 62.403 63.200 0.180 0.000 1.311 234 S HN 0.557 nan 8.310 nan 0.000 0.487 235 L N -2.459 118.831 121.223 0.112 0.000 2.775 235 L HA 1.056 5.362 4.340 -0.057 0.000 0.263 235 L C -0.519 176.384 176.870 0.054 0.000 1.017 235 L CA -0.763 54.119 54.840 0.071 0.000 0.891 235 L CB 0.989 43.080 42.059 0.053 0.000 1.482 235 L HN 0.101 nan 8.230 nan 0.000 0.410 236 G N -1.623 107.210 108.800 0.055 0.000 2.601 236 G HA2 0.781 4.706 3.960 -0.057 0.000 0.291 236 G HA3 0.781 4.706 3.960 -0.057 0.000 0.291 236 G C -1.381 173.595 174.900 0.125 0.000 1.456 236 G CA -0.159 44.981 45.100 0.067 0.000 0.804 236 G HN 1.181 nan 8.290 nan 0.000 0.499 237 G N -0.859 108.061 108.800 0.201 0.000 2.684 237 G HA2 0.763 4.689 3.960 -0.057 0.000 0.290 237 G HA3 0.763 4.689 3.960 -0.057 0.000 0.290 237 G C -2.221 172.858 174.900 0.297 0.000 1.425 237 G CA -0.836 44.437 45.100 0.288 0.000 0.822 237 G HN 0.423 nan 8.290 nan 0.000 0.482 238 P HA 0.204 nan 4.420 nan 0.000 0.235 238 P C 0.753 178.157 177.300 0.173 0.000 1.177 238 P CA 0.541 63.755 63.100 0.190 0.000 0.785 238 P CB 0.602 32.352 31.700 0.083 0.000 0.885 239 A N 0.869 123.745 122.820 0.094 0.000 2.327 239 A HA 0.351 4.636 4.320 -0.057 0.000 0.283 239 A C -0.341 177.105 177.584 -0.229 0.000 1.127 239 A CA -0.184 51.801 52.037 -0.088 0.000 0.810 239 A CB -0.044 18.800 19.000 -0.260 0.000 1.066 239 A HN -0.071 nan 8.150 nan 0.000 0.492 240 D N 1.800 121.911 120.400 -0.483 0.000 2.460 240 D HA 0.344 4.950 4.640 -0.057 0.000 0.232 240 D C -1.216 174.982 176.300 -0.170 0.000 1.079 240 D CA -0.265 53.356 54.000 -0.631 0.000 0.864 240 D CB 0.555 40.821 40.800 -0.890 0.000 1.048 240 D HN 0.370 nan 8.370 nan 0.000 0.523 241 D N 1.397 121.787 120.400 -0.017 0.000 2.192 241 D HA 0.088 4.693 4.640 -0.057 0.000 0.246 241 D C 1.282 177.571 176.300 -0.018 0.000 1.042 241 D CA -0.351 53.646 54.000 -0.004 0.000 0.847 241 D CB 2.045 42.835 40.800 -0.017 0.000 1.186 241 D HN 0.351 nan 8.370 nan 0.000 0.461 242 S N 1.843 117.577 115.700 0.057 0.000 2.402 242 S HA -0.239 4.197 4.470 -0.057 0.000 0.229 242 S C 1.986 176.632 174.600 0.077 0.000 1.021 242 S CA 0.783 59.038 58.200 0.092 0.000 0.974 242 S CB -0.666 62.600 63.200 0.109 0.000 0.800 242 S HN 0.673 nan 8.310 nan 0.000 0.484 243 Y N 1.476 121.823 120.300 0.078 0.000 2.242 243 Y HA 0.167 4.683 4.550 -0.056 0.000 0.291 243 Y C 2.169 178.106 175.900 0.062 0.000 1.137 243 Y CA 0.590 58.724 58.100 0.057 0.000 1.181 243 Y CB -0.810 37.683 38.460 0.055 0.000 0.989 243 Y HN 0.254 nan 8.280 nan 0.000 0.527 244 L N -0.271 120.480 121.223 -0.786 0.000 2.017 244 L HA -0.148 4.157 4.340 -0.057 0.000 0.208 244 L C 2.356 179.121 176.870 -0.174 0.000 1.073 244 L CA 1.743 56.306 54.840 -0.462 0.000 0.745 244 L CB -1.369 40.435 42.059 -0.426 0.000 0.894 244 L HN 0.385 nan 8.230 nan 0.000 0.432 245 Y N 0.787 120.883 120.300 -0.340 0.000 2.181 245 Y HA -0.253 4.262 4.550 -0.058 0.000 0.288 245 Y C 2.302 178.028 175.900 -0.291 0.000 1.146 245 Y CA 1.856 59.646 58.100 -0.517 0.000 1.164 245 Y CB -0.601 37.521 38.460 -0.564 0.000 0.982 245 Y HN 0.358 nan 8.280 nan 0.000 0.515 246 D N -0.318 119.955 120.400 -0.211 0.000 2.133 246 D HA -0.239 4.366 4.640 -0.057 0.000 0.195 246 D C 2.174 178.380 176.300 -0.157 0.000 0.997 246 D CA 1.770 55.651 54.000 -0.198 0.000 0.840 246 D CB -0.421 40.353 40.800 -0.045 0.000 0.947 246 D HN 0.391 nan 8.370 nan 0.000 0.452 247 M N 0.302 119.848 119.600 -0.090 0.000 2.132 247 M HA -0.079 4.367 4.480 -0.057 0.000 0.263 247 M C 1.752 178.018 176.300 -0.057 0.000 1.065 247 M CA 0.912 56.191 55.300 -0.036 0.000 1.122 247 M CB -0.147 32.465 32.600 0.020 0.000 1.365 247 M HN -0.104 nan 8.290 nan 0.000 0.411 248 I N 0.138 120.643 120.570 -0.108 0.000 2.208 248 I HA -0.283 3.853 4.170 -0.057 0.000 0.245 248 I C 2.211 178.262 176.117 -0.110 0.000 1.097 248 I CA 1.254 62.506 61.300 -0.080 0.000 1.363 248 I CB -1.247 36.694 38.000 -0.098 0.000 1.051 248 I HN 0.273 nan 8.210 nan 0.000 0.413 249 I N 0.439 120.841 120.570 -0.280 0.000 2.315 249 I HA -0.229 3.907 4.170 -0.057 0.000 0.248 249 I C 2.576 178.667 176.117 -0.042 0.000 1.117 249 I CA 1.214 62.377 61.300 -0.227 0.000 1.404 249 I CB -1.161 36.591 38.000 -0.412 0.000 1.071 249 I HN 0.319 nan 8.210 nan 0.000 0.419 250 Q N 0.511 120.283 119.800 -0.047 0.000 2.079 250 Q HA -0.074 4.232 4.340 -0.057 0.000 0.200 250 Q C 2.428 178.448 176.000 0.033 0.000 0.974 250 Q CA 1.745 57.547 55.803 -0.001 0.000 0.840 250 Q CB -0.418 28.320 28.738 0.000 0.000 0.898 250 Q HN 0.514 nan 8.270 nan 0.000 0.430 251 A N 0.055 122.903 122.820 0.047 0.000 1.902 251 A HA -0.220 4.066 4.320 -0.057 0.000 0.217 251 A C 2.020 179.659 177.584 0.092 0.000 1.181 251 A CA 1.453 53.532 52.037 0.070 0.000 0.623 251 A CB -0.963 18.086 19.000 0.082 0.000 0.818 251 A HN 0.415 nan 8.150 nan 0.000 0.443 252 Y N 1.335 121.626 120.300 -0.014 0.000 2.128 252 Y HA -0.216 4.301 4.550 -0.055 0.000 0.284 252 Y C 2.203 178.098 175.900 -0.008 0.000 1.154 252 Y CA 2.175 60.272 58.100 -0.005 0.000 1.149 252 Y CB -0.220 38.232 38.460 -0.014 0.000 0.976 252 Y HN 0.337 nan 8.280 nan 0.000 0.505 253 N N 0.022 118.758 118.700 0.059 0.000 2.459 253 N HA -0.075 4.631 4.740 -0.057 0.000 0.181 253 N C 1.645 177.121 175.510 -0.056 0.000 1.046 253 N CA 0.909 53.945 53.050 -0.022 0.000 0.904 253 N CB -0.197 38.314 38.487 0.040 0.000 0.964 253 N HN 0.461 nan 8.380 nan 0.000 0.444 254 A N 0.327 123.126 122.820 -0.035 0.000 2.206 254 A HA 0.259 4.545 4.320 -0.057 0.000 0.211 254 A C 1.509 179.056 177.584 -0.061 0.000 1.158 254 A CA 1.000 53.019 52.037 -0.030 0.000 0.761 254 A CB -0.274 18.726 19.000 0.000 0.000 0.801 254 A HN 0.313 nan 8.150 nan 0.000 0.473 255 G N -1.112 107.612 108.800 -0.127 0.000 2.132 255 G HA2 -0.192 3.734 3.960 -0.057 0.000 0.234 255 G HA3 -0.192 3.734 3.960 -0.057 0.000 0.234 255 G C 0.011 174.848 174.900 -0.106 0.000 0.989 255 G CA 0.130 45.139 45.100 -0.152 0.000 0.676 255 G HN 0.454 nan 8.290 nan 0.000 0.522 256 I N 1.169 121.698 120.570 -0.067 0.000 2.342 256 I HA 0.328 4.464 4.170 -0.057 0.000 0.291 256 I C 0.845 176.974 176.117 0.020 0.000 1.010 256 I CA -0.966 60.329 61.300 -0.009 0.000 1.308 256 I CB 1.609 39.627 38.000 0.031 0.000 1.400 256 I HN -0.135 nan 8.210 nan 0.000 0.488 257 V N 7.853 127.782 119.914 0.025 0.000 2.470 257 V HA 0.207 4.293 4.120 -0.057 0.000 0.276 257 V C 0.282 176.432 176.094 0.093 0.000 1.040 257 V CA -0.045 62.293 62.300 0.063 0.000 1.008 257 V CB 0.666 32.512 31.823 0.038 0.000 0.990 257 V HN 0.432 nan 8.190 nan 0.000 0.477 258 I N 5.638 126.291 120.570 0.138 0.000 2.377 258 I HA 0.542 4.678 4.170 -0.057 0.000 0.293 258 I C -0.481 175.719 176.117 0.139 0.000 0.987 258 I CA -0.596 60.786 61.300 0.138 0.000 1.185 258 I CB 1.771 39.869 38.000 0.163 0.000 1.341 258 I HN 0.262 nan 8.210 nan 0.000 0.455 259 V N 4.924 124.909 119.914 0.119 0.000 2.588 259 V HA 0.896 4.982 4.120 -0.057 0.000 0.304 259 V C -0.168 175.992 176.094 0.110 0.000 1.042 259 V CA -0.488 61.883 62.300 0.118 0.000 0.877 259 V CB 1.605 33.490 31.823 0.104 0.000 0.996 259 V HN 0.885 nan 8.190 nan 0.000 0.425 260 A N 3.017 125.904 122.820 0.111 0.000 2.572 260 A HA 0.942 5.228 4.320 -0.057 0.000 0.295 260 A C -0.243 177.396 177.584 0.091 0.000 1.072 260 A CA -0.257 51.837 52.037 0.094 0.000 0.691 260 A CB 1.627 20.676 19.000 0.082 0.000 1.291 260 A HN 1.590 nan 8.150 nan 0.000 0.404 261 A N 0.827 123.701 122.820 0.090 0.000 2.477 261 A HA 0.474 4.759 4.320 -0.057 0.000 0.246 261 A C 1.435 179.061 177.584 0.069 0.000 1.078 261 A CA 0.434 52.529 52.037 0.095 0.000 0.770 261 A CB -0.109 18.956 19.000 0.109 0.000 1.011 261 A HN 2.054 nan 8.150 nan 0.000 0.494 262 S N 2.100 117.843 115.700 0.072 0.000 2.428 262 S HA 0.388 4.823 4.470 -0.057 0.000 0.230 262 S C 1.050 175.669 174.600 0.030 0.000 1.014 262 S CA 0.771 58.993 58.200 0.037 0.000 0.957 262 S CB -0.700 62.524 63.200 0.040 0.000 0.784 262 S HN 2.666 nan 8.310 nan 0.000 0.499 263 G N 0.570 109.412 108.800 0.070 0.000 2.440 263 G HA2 0.051 3.977 3.960 -0.057 0.000 0.684 263 G HA3 0.051 3.977 3.960 -0.057 0.000 0.684 263 G C -0.960 174.016 174.900 0.127 0.000 1.309 263 G CA -0.434 44.709 45.100 0.072 0.000 0.931 263 G HN 0.179 nan 8.290 nan 0.000 0.612 264 N N -0.156 118.610 118.700 0.110 0.000 2.433 264 N HA 0.283 4.989 4.740 -0.057 0.000 0.270 264 N C 0.495 176.083 175.510 0.130 0.000 1.354 264 N CA -0.019 53.133 53.050 0.170 0.000 0.889 264 N CB 1.256 39.721 38.487 -0.037 0.000 1.285 264 N HN 0.567 nan 8.380 nan 0.000 0.503 265 E N -0.470 119.789 120.200 0.099 0.000 2.501 265 E HA 0.282 4.597 4.350 -0.057 0.000 0.201 265 E C 1.012 177.649 176.600 0.062 0.000 1.016 265 E CA -0.094 56.346 56.400 0.066 0.000 0.920 265 E CB 0.279 30.002 29.700 0.038 0.000 1.023 265 E HN 0.255 nan 8.360 nan 0.000 0.474 266 G N 0.903 109.749 108.800 0.077 0.000 2.249 266 G HA2 -0.296 3.630 3.960 -0.057 0.000 0.273 266 G HA3 -0.296 3.630 3.960 -0.057 0.000 0.273 266 G C 0.443 175.348 174.900 0.008 0.000 1.036 266 G CA 0.235 45.355 45.100 0.034 0.000 0.824 266 G HN 0.517 nan 8.290 nan 0.000 0.504 267 A N 0.182 123.008 122.820 0.010 0.000 2.287 267 A HA 0.786 5.071 4.320 -0.057 0.000 0.273 267 A C 0.002 177.577 177.584 -0.015 0.000 1.091 267 A CA -0.610 51.425 52.037 -0.003 0.000 0.817 267 A CB 0.752 19.751 19.000 -0.002 0.000 1.069 267 A HN 0.140 nan 8.150 nan 0.000 0.492 268 P HA -0.004 nan 4.420 nan 0.000 0.229 268 P C 0.153 177.443 177.300 -0.017 0.000 1.160 268 P CA 1.310 64.400 63.100 -0.016 0.000 0.777 268 P CB 0.038 31.730 31.700 -0.012 0.000 0.814 269 S N -2.507 113.173 115.700 -0.033 0.000 2.596 269 S HA 0.643 5.079 4.470 -0.057 0.000 0.270 269 S C -3.335 171.215 174.600 -0.084 0.000 1.155 269 S CA -2.002 56.165 58.200 -0.055 0.000 0.827 269 S CB 1.333 64.485 63.200 -0.081 0.000 1.130 269 S HN -0.259 nan 8.310 nan 0.000 0.467 270 P HA 0.354 nan 4.420 nan 0.000 0.272 270 P C -0.261 176.888 177.300 -0.252 0.000 1.223 270 P CA -0.135 62.878 63.100 -0.144 0.000 0.784 270 P CB 0.436 32.049 31.700 -0.144 0.000 0.923 271 S N 0.631 116.223 115.700 -0.180 0.000 2.626 271 S HA 0.215 4.650 4.470 -0.057 0.000 0.257 271 S C -0.215 174.158 174.600 -0.377 0.000 1.288 271 S CA -0.000 58.086 58.200 -0.190 0.000 0.980 271 S CB -0.148 63.033 63.200 -0.030 0.000 0.975 271 S HN 0.268 nan 8.310 nan 0.000 0.577 272 Y N 1.596 121.827 120.300 -0.115 0.000 2.310 272 Y HA 0.311 4.826 4.550 -0.058 0.000 0.326 272 Y C -1.290 174.529 175.900 -0.135 0.000 1.151 272 Y CA -1.928 56.037 58.100 -0.225 0.000 1.195 272 Y CB 0.683 38.986 38.460 -0.260 0.000 1.210 272 Y HN 0.453 nan 8.280 nan 0.000 0.483 273 P HA 0.047 nan 4.420 nan 0.000 0.255 273 P C 0.784 178.058 177.300 -0.044 0.000 1.248 273 P CA 0.714 63.841 63.100 0.046 0.000 0.807 273 P CB 0.180 32.015 31.700 0.225 0.000 1.150 274 A N 1.402 124.164 122.820 -0.096 0.000 1.986 274 A HA -0.118 4.168 4.320 -0.057 0.000 0.220 274 A C 2.335 179.823 177.584 -0.159 0.000 1.171 274 A CA 1.990 53.985 52.037 -0.070 0.000 0.640 274 A CB -1.387 17.579 19.000 -0.056 0.000 0.811 274 A HN 0.263 nan 8.150 nan 0.000 0.451 275 A N -1.823 120.732 122.820 -0.441 0.000 2.168 275 A HA 0.209 4.495 4.320 -0.057 0.000 0.215 275 A C 0.575 177.960 177.584 -0.331 0.000 1.152 275 A CA 0.149 51.866 52.037 -0.534 0.000 0.716 275 A CB -0.450 17.900 19.000 -1.084 0.000 0.794 275 A HN 0.432 nan 8.150 nan 0.000 0.465 276 Y N -0.285 119.976 120.300 -0.065 0.000 2.480 276 Y HA 0.216 4.731 4.550 -0.058 0.000 0.338 276 Y C -1.241 174.660 175.900 0.001 0.000 1.220 276 Y CA -1.747 56.349 58.100 -0.005 0.000 1.430 276 Y CB -0.017 38.519 38.460 0.127 0.000 1.311 276 Y HN 0.084 nan 8.280 nan 0.000 0.575 277 P HA -0.151 nan 4.420 nan 0.000 0.218 277 P C 0.577 177.926 177.300 0.081 0.000 1.148 277 P CA 1.510 64.660 63.100 0.083 0.000 0.822 277 P CB 0.373 32.104 31.700 0.051 0.000 0.784 278 E N -1.304 118.928 120.200 0.053 0.000 2.502 278 E HA 0.044 4.360 4.350 -0.057 0.000 0.194 278 E C 0.090 176.780 176.600 0.151 0.000 1.062 278 E CA 0.244 56.600 56.400 -0.074 0.000 0.867 278 E CB -0.167 29.381 29.700 -0.254 0.000 0.888 278 E HN 0.085 nan 8.360 nan 0.000 0.510 279 V N 1.348 121.381 119.914 0.198 0.000 2.604 279 V HA 0.316 4.401 4.120 -0.057 0.000 0.305 279 V C -0.001 176.215 176.094 0.204 0.000 1.043 279 V CA -0.863 61.561 62.300 0.207 0.000 0.888 279 V CB 1.908 33.861 31.823 0.216 0.000 0.995 279 V HN 0.034 nan 8.190 nan 0.000 0.429 280 I N 4.183 124.877 120.570 0.206 0.000 2.347 280 I HA 0.371 4.507 4.170 -0.057 0.000 0.294 280 I C 0.911 177.142 176.117 0.191 0.000 1.090 280 I CA 0.195 61.633 61.300 0.231 0.000 1.314 280 I CB 0.867 38.997 38.000 0.217 0.000 1.423 280 I HN 0.732 nan 8.210 nan 0.000 0.503 281 A N 7.113 130.050 122.820 0.195 0.000 2.409 281 A HA 0.544 4.829 4.320 -0.057 0.000 0.262 281 A C -0.193 177.489 177.584 0.163 0.000 1.113 281 A CA -0.284 51.838 52.037 0.142 0.000 0.790 281 A CB 0.351 19.411 19.000 0.099 0.000 1.046 281 A HN 0.497 nan 8.150 nan 0.000 0.496 282 V N 3.130 123.121 119.914 0.130 0.000 2.409 282 V HA 0.611 4.697 4.120 -0.057 0.000 0.291 282 V C 0.922 177.079 176.094 0.104 0.000 1.020 282 V CA -0.113 62.265 62.300 0.130 0.000 0.848 282 V CB 1.284 33.187 31.823 0.133 0.000 0.990 282 V HN 1.132 nan 8.190 nan 0.000 0.430 283 G N 2.876 111.726 108.800 0.083 0.000 2.502 283 G HA2 0.704 4.630 3.960 -0.057 0.000 0.305 283 G HA3 0.704 4.630 3.960 -0.057 0.000 0.305 283 G C -0.484 174.442 174.900 0.043 0.000 1.190 283 G CA -0.280 44.844 45.100 0.040 0.000 0.933 283 G HN 1.094 nan 8.290 nan 0.000 0.503 284 A N 0.044 122.865 122.820 0.002 0.000 2.318 284 A HA 0.688 4.973 4.320 -0.057 0.000 0.317 284 A C -0.038 177.514 177.584 -0.053 0.000 1.159 284 A CA -0.680 51.371 52.037 0.022 0.000 0.799 284 A CB 0.581 19.646 19.000 0.108 0.000 1.194 284 A HN 1.089 nan 8.150 nan 0.000 0.479 285 I N -0.232 120.363 120.570 0.042 0.000 2.707 285 I HA 0.799 4.935 4.170 -0.057 0.000 0.309 285 I C -0.283 175.941 176.117 0.179 0.000 1.001 285 I CA -0.930 60.419 61.300 0.081 0.000 1.129 285 I CB 1.719 39.826 38.000 0.179 0.000 1.308 285 I HN 0.630 nan 8.210 nan 0.000 0.466 286 D N 1.531 122.001 120.400 0.117 0.000 2.487 286 D HA 0.228 4.834 4.640 -0.057 0.000 0.262 286 D C 0.833 177.067 176.300 -0.110 0.000 1.130 286 D CA -0.373 53.684 54.000 0.096 0.000 1.038 286 D CB 1.039 41.833 40.800 -0.011 0.000 1.142 286 D HN 0.636 nan 8.370 nan 0.000 0.575 287 S N -1.081 114.291 115.700 -0.546 0.000 2.603 287 S HA -0.065 4.371 4.470 -0.057 0.000 0.229 287 S C 0.534 174.827 174.600 -0.512 0.000 0.972 287 S CA -0.024 57.486 58.200 -1.150 0.000 0.935 287 S CB -0.606 61.720 63.200 -1.457 0.000 0.769 287 S HN 0.438 nan 8.310 nan 0.000 0.536 288 N N 1.358 119.897 118.700 -0.269 0.000 2.230 288 N HA 0.131 4.837 4.740 -0.057 0.000 0.202 288 N C -0.584 174.886 175.510 -0.068 0.000 1.119 288 N CA 0.311 53.274 53.050 -0.146 0.000 0.851 288 N CB 0.124 38.547 38.487 -0.108 0.000 0.990 288 N HN 0.196 nan 8.380 nan 0.000 0.497 289 D N 0.042 120.423 120.400 -0.032 0.000 3.076 289 D HA -0.171 4.435 4.640 -0.057 0.000 0.218 289 D C -0.639 175.743 176.300 0.136 0.000 1.156 289 D CA 0.813 54.849 54.000 0.059 0.000 0.921 289 D CB -1.869 38.939 40.800 0.014 0.000 1.113 289 D HN 0.448 nan 8.370 nan 0.000 0.418 290 N N -0.144 118.600 118.700 0.074 0.000 2.509 290 N HA 0.435 5.140 4.740 -0.057 0.000 0.287 290 N C 0.123 175.621 175.510 -0.020 0.000 1.121 290 N CA -0.780 52.308 53.050 0.063 0.000 0.977 290 N CB 1.098 39.576 38.487 -0.015 0.000 1.167 290 N HN 0.033 nan 8.380 nan 0.000 0.476 291 I N 2.091 122.542 120.570 -0.199 0.000 2.648 291 I HA 0.080 4.216 4.170 -0.057 0.000 0.284 291 I C 0.156 176.091 176.117 -0.303 0.000 1.153 291 I CA 0.094 61.178 61.300 -0.360 0.000 1.426 291 I CB 0.194 37.820 38.000 -0.624 0.000 1.381 291 I HN 0.585 nan 8.210 nan 0.000 0.571 292 A N 5.128 127.715 122.820 -0.388 0.000 2.477 292 A HA 0.266 4.552 4.320 -0.057 0.000 0.246 292 A C 1.346 178.587 177.584 -0.572 0.000 1.078 292 A CA 0.414 52.103 52.037 -0.579 0.000 0.770 292 A CB -0.065 18.220 19.000 -1.191 0.000 1.011 292 A HN 0.981 nan 8.150 nan 0.000 0.494 293 S N 1.959 117.433 115.700 -0.376 0.000 2.419 293 S HA -0.234 4.202 4.470 -0.057 0.000 0.235 293 S C 1.332 175.841 174.600 -0.153 0.000 1.019 293 S CA 1.873 59.950 58.200 -0.205 0.000 0.982 293 S CB -0.830 62.324 63.200 -0.077 0.000 0.789 293 S HN 1.166 nan 8.310 nan 0.000 0.490 294 F N 1.907 121.843 119.950 -0.023 0.000 2.558 294 F HA 0.429 4.921 4.527 -0.058 0.000 0.298 294 F C 1.066 176.854 175.800 -0.020 0.000 1.119 294 F CA -0.307 57.684 58.000 -0.015 0.000 1.451 294 F CB -1.107 37.892 39.000 -0.001 0.000 1.091 294 F HN 0.126 nan 8.300 nan 0.000 0.563 295 S N 1.790 117.356 115.700 -0.223 0.000 2.515 295 S HA 0.051 4.487 4.470 -0.057 0.000 0.285 295 S C 0.098 174.683 174.600 -0.026 0.000 1.265 295 S CA -0.449 57.708 58.200 -0.071 0.000 1.079 295 S CB -0.736 62.321 63.200 -0.239 0.000 0.877 295 S HN 0.499 nan 8.310 nan 0.000 0.493 296 N N 4.077 122.799 118.700 0.035 0.000 2.458 296 N HA 0.089 4.795 4.740 -0.057 0.000 0.258 296 N C 0.216 175.708 175.510 -0.030 0.000 1.219 296 N CA -0.528 52.524 53.050 0.003 0.000 0.902 296 N CB 0.446 38.939 38.487 0.009 0.000 1.076 296 N HN 0.486 nan 8.380 nan 0.000 0.455 297 R N 1.367 121.842 120.500 -0.041 0.000 2.580 297 R HA 0.127 4.433 4.340 -0.057 0.000 0.267 297 R C 0.307 176.608 176.300 0.001 0.000 1.125 297 R CA -0.264 55.803 56.100 -0.054 0.000 1.188 297 R CB -0.125 30.137 30.300 -0.064 0.000 1.155 297 R HN 0.675 nan 8.270 nan 0.000 0.586 298 Q N -1.336 118.485 119.800 0.035 0.000 2.478 298 Q HA -0.148 4.158 4.340 -0.057 0.000 0.286 298 Q C -2.013 174.151 176.000 0.274 0.000 1.299 298 Q CA 0.305 56.262 55.803 0.257 0.000 0.826 298 Q CB -1.530 27.353 28.738 0.242 0.000 1.199 298 Q HN 0.477 nan 8.270 nan 0.000 0.451 299 P HA 0.004 nan 4.420 nan 0.000 0.277 299 P C 0.297 177.871 177.300 0.456 0.000 1.271 299 P CA -0.013 63.217 63.100 0.217 0.000 0.795 299 P CB 0.820 32.585 31.700 0.109 0.000 1.101 300 E N -0.460 120.018 120.200 0.464 0.000 2.102 300 E HA 0.036 4.352 4.350 -0.057 0.000 0.190 300 E C 0.447 177.338 176.600 0.485 0.000 0.971 300 E CA 0.572 57.349 56.400 0.628 0.000 0.821 300 E CB 0.272 30.326 29.700 0.591 0.000 0.777 300 E HN 0.339 nan 8.360 nan 0.000 0.460 301 V N -1.510 118.605 119.914 0.335 0.000 3.182 301 V HA 0.672 4.758 4.120 -0.057 0.000 0.308 301 V C -0.560 175.638 176.094 0.174 0.000 1.240 301 V CA -0.544 61.913 62.300 0.262 0.000 1.063 301 V CB 1.638 33.615 31.823 0.256 0.000 1.076 301 V HN 0.172 nan 8.190 nan 0.000 0.446 302 S N -0.209 115.581 115.700 0.149 0.000 2.667 302 S HA 1.055 5.491 4.470 -0.057 0.000 0.292 302 S C -0.332 174.325 174.600 0.095 0.000 1.126 302 S CA -0.276 57.994 58.200 0.116 0.000 0.881 302 S CB 1.780 65.055 63.200 0.124 0.000 1.132 302 S HN 2.582 nan 8.310 nan 0.000 0.492 303 A N 0.060 122.915 122.820 0.057 0.000 2.566 303 A HA 0.818 5.104 4.320 -0.057 0.000 0.290 303 A C -3.436 174.083 177.584 -0.108 0.000 1.071 303 A CA -1.499 50.517 52.037 -0.035 0.000 0.658 303 A CB 0.156 19.142 19.000 -0.023 0.000 1.285 303 A HN 0.559 nan 8.150 nan 0.000 0.427 304 P HA 0.259 nan 4.420 nan 0.000 0.260 304 P C 0.680 177.877 177.300 -0.171 0.000 1.185 304 P CA 1.286 64.137 63.100 -0.414 0.000 0.763 304 P CB 0.554 31.525 31.700 -1.216 0.000 0.776 305 G N 1.922 110.789 108.800 0.112 0.000 4.385 305 G HA2 0.327 4.253 3.960 -0.057 0.000 0.283 305 G HA3 0.327 4.253 3.960 -0.057 0.000 0.283 305 G C -0.670 174.422 174.900 0.321 0.000 1.020 305 G CA 0.023 45.251 45.100 0.213 0.000 0.790 305 G HN 0.395 nan 8.290 nan 0.000 0.420 306 V N 0.638 120.773 119.914 0.368 0.000 2.760 306 V HA 0.427 4.512 4.120 -0.057 0.000 0.309 306 V C -0.653 175.701 176.094 0.432 0.000 1.077 306 V CA -0.912 61.604 62.300 0.360 0.000 0.910 306 V CB 1.887 33.883 31.823 0.289 0.000 1.008 306 V HN 0.270 nan 8.190 nan 0.000 0.424 307 D N 2.497 123.087 120.400 0.318 0.000 2.705 307 D HA -0.139 4.467 4.640 -0.057 0.000 0.240 307 D C -0.331 176.220 176.300 0.419 0.000 1.137 307 D CA 0.632 54.829 54.000 0.328 0.000 0.677 307 D CB -0.392 40.587 40.800 0.298 0.000 1.049 307 D HN 0.274 nan 8.370 nan 0.000 0.427 308 I N 1.279 122.025 120.570 0.293 0.000 2.306 308 I HA 0.205 4.341 4.170 -0.057 0.000 0.288 308 I C 0.749 177.019 176.117 0.255 0.000 1.036 308 I CA -0.836 60.597 61.300 0.223 0.000 1.221 308 I CB 0.898 39.042 38.000 0.241 0.000 1.385 308 I HN 0.034 nan 8.210 nan 0.000 0.472 309 L N 6.552 127.870 121.223 0.159 0.000 2.331 309 L HA 0.464 4.770 4.340 -0.057 0.000 0.278 309 L C 0.247 177.099 176.870 -0.030 0.000 1.106 309 L CA 1.029 55.946 54.840 0.128 0.000 0.824 309 L CB 1.011 43.132 42.059 0.104 0.000 1.142 309 L HN 0.707 nan 8.230 nan 0.000 0.443 310 S N 1.571 117.184 115.700 -0.145 0.000 2.752 310 S HA 0.626 5.062 4.470 -0.057 0.000 0.284 310 S C -0.780 173.780 174.600 -0.067 0.000 1.189 310 S CA -0.105 57.895 58.200 -0.333 0.000 0.835 310 S CB 1.016 63.621 63.200 -0.992 0.000 1.192 310 S HN 0.879 nan 8.310 nan 0.000 0.506 311 T N 0.651 115.124 114.554 -0.136 0.000 2.932 311 T HA 0.473 4.789 4.350 -0.057 0.000 0.312 311 T C -0.895 173.816 174.700 0.017 0.000 1.071 311 T CA 0.224 62.175 62.100 -0.249 0.000 1.128 311 T CB 0.229 68.734 68.868 -0.606 0.000 0.984 311 T HN 0.526 nan 8.240 nan 0.000 0.549 312 Y N 1.606 121.817 120.300 -0.147 0.000 2.581 312 Y HA 0.461 4.976 4.550 -0.058 0.000 0.337 312 Y C -2.782 173.119 175.900 0.001 0.000 1.108 312 Y CA -2.418 55.678 58.100 -0.007 0.000 1.033 312 Y CB 2.284 40.784 38.460 0.066 0.000 1.318 312 Y HN 0.514 nan 8.280 nan 0.000 0.459 313 P HA 0.131 nan 4.420 nan 0.000 0.274 313 P C -1.250 176.027 177.300 -0.039 0.000 1.231 313 P CA -0.003 63.018 63.100 -0.131 0.000 0.790 313 P CB 0.676 32.246 31.700 -0.217 0.000 0.951 314 D N 1.571 121.943 120.400 -0.047 0.000 2.329 314 D HA 0.137 4.742 4.640 -0.057 0.000 0.232 314 D C -0.331 175.872 176.300 -0.163 0.000 1.088 314 D CA 0.120 54.058 54.000 -0.104 0.000 0.835 314 D CB -0.241 40.498 40.800 -0.101 0.000 1.078 314 D HN 0.286 nan 8.370 nan 0.000 0.495 315 D N 1.270 121.498 120.400 -0.286 0.000 2.751 315 D HA -0.200 4.406 4.640 -0.057 0.000 0.233 315 D C -0.221 175.748 176.300 -0.552 0.000 1.149 315 D CA 0.898 54.469 54.000 -0.715 0.000 0.682 315 D CB -1.205 39.319 40.800 -0.460 0.000 1.068 315 D HN 0.243 nan 8.370 nan 0.000 0.429 316 S N -1.861 113.666 115.700 -0.288 0.000 2.998 316 S HA 0.814 5.250 4.470 -0.057 0.000 0.307 316 S C -1.379 172.886 174.600 -0.559 0.000 1.063 316 S CA -0.569 57.495 58.200 -0.227 0.000 0.895 316 S CB 1.253 64.469 63.200 0.026 0.000 1.362 316 S HN 0.100 nan 8.310 nan 0.000 0.657 317 Y N 0.092 120.523 120.300 0.218 0.000 2.571 317 Y HA 0.718 5.233 4.550 -0.058 0.000 0.341 317 Y C -0.559 175.402 175.900 0.102 0.000 1.076 317 Y CA -0.696 57.504 58.100 0.167 0.000 1.029 317 Y CB 1.962 40.483 38.460 0.101 0.000 1.308 317 Y HN 0.700 nan 8.280 nan 0.000 0.461 318 E N -0.240 120.062 120.200 0.170 0.000 2.407 318 E HA 0.606 4.922 4.350 -0.057 0.000 0.279 318 E C -1.755 174.905 176.600 0.099 0.000 1.012 318 E CA -0.690 55.678 56.400 -0.053 0.000 0.800 318 E CB 2.043 31.323 29.700 -0.701 0.000 1.276 318 E HN 0.506 nan 8.360 nan 0.000 0.452 319 T N 2.589 117.156 114.554 0.022 0.000 2.779 319 T HA 0.691 5.007 4.350 -0.057 0.000 0.280 319 T C -0.553 174.128 174.700 -0.030 0.000 0.987 319 T CA -0.495 61.664 62.100 0.099 0.000 0.966 319 T CB 0.200 69.124 68.868 0.094 0.000 0.933 319 T HN 0.309 nan 8.240 nan 0.000 0.442 320 L N 3.079 124.276 121.223 -0.044 0.000 2.359 320 L HA 0.748 5.054 4.340 -0.057 0.000 0.256 320 L C -0.431 176.435 176.870 -0.007 0.000 1.026 320 L CA -1.323 53.421 54.840 -0.159 0.000 0.828 320 L CB 2.246 44.017 42.059 -0.479 0.000 1.406 320 L HN 0.605 nan 8.230 nan 0.000 0.413 321 M N 0.166 119.759 119.600 -0.013 0.000 2.591 321 M HA 0.985 5.431 4.480 -0.057 0.000 0.306 321 M C -0.470 175.801 176.300 -0.049 0.000 1.190 321 M CA -0.406 54.934 55.300 0.067 0.000 0.889 321 M CB 2.574 35.253 32.600 0.132 0.000 1.728 321 M HN 0.597 nan 8.290 nan 0.000 0.458 322 G N 0.469 109.303 108.800 0.057 0.000 2.345 322 G HA2 0.170 4.096 3.960 -0.057 0.000 0.310 322 G HA3 0.170 4.096 3.960 -0.057 0.000 0.310 322 G C -0.057 174.985 174.900 0.237 0.000 1.476 322 G CA -0.162 44.919 45.100 -0.032 0.000 0.978 322 G HN 1.051 nan 8.290 nan 0.000 0.656 323 T N -1.539 113.180 114.554 0.275 0.000 3.007 323 T HA 0.192 4.508 4.350 -0.057 0.000 0.270 323 T C 2.470 177.271 174.700 0.168 0.000 1.107 323 T CA 1.988 64.230 62.100 0.237 0.000 1.118 323 T CB -0.064 68.929 68.868 0.207 0.000 0.889 323 T HN 1.757 nan 8.240 nan 0.000 0.506 324 A N 1.261 124.172 122.820 0.151 0.000 2.019 324 A HA 0.098 4.384 4.320 -0.057 0.000 0.219 324 A C 2.168 179.800 177.584 0.080 0.000 1.164 324 A CA 1.466 53.581 52.037 0.130 0.000 0.644 324 A CB -0.644 18.475 19.000 0.198 0.000 0.805 324 A HN 0.479 nan 8.150 nan 0.000 0.449 325 M N -0.817 118.851 119.600 0.115 0.000 2.435 325 M HA 0.224 4.670 4.480 -0.057 0.000 0.265 325 M C 2.286 178.738 176.300 0.254 0.000 1.104 325 M CA 1.134 56.531 55.300 0.163 0.000 1.140 325 M CB -0.531 32.185 32.600 0.193 0.000 1.372 325 M HN 0.366 nan 8.290 nan 0.000 0.456 326 A N -0.499 122.453 122.820 0.219 0.000 1.898 326 A HA -0.131 4.155 4.320 -0.057 0.000 0.216 326 A C 2.258 179.976 177.584 0.223 0.000 1.181 326 A CA 2.171 54.336 52.037 0.212 0.000 0.620 326 A CB -1.250 17.833 19.000 0.137 0.000 0.819 326 A HN 0.432 nan 8.150 nan 0.000 0.442 327 T N 0.980 115.632 114.554 0.164 0.000 2.597 327 T HA -0.130 4.186 4.350 -0.057 0.000 0.267 327 T C -0.204 174.562 174.700 0.110 0.000 1.053 327 T CA 2.008 64.186 62.100 0.130 0.000 1.165 327 T CB -1.297 67.637 68.868 0.111 0.000 0.863 327 T HN 0.490 nan 8.240 nan 0.000 0.427 328 P HA -0.109 nan 4.420 nan 0.000 0.218 328 P C 0.856 178.141 177.300 -0.024 0.000 1.148 328 P CA 1.477 64.573 63.100 -0.007 0.000 0.822 328 P CB -0.200 31.451 31.700 -0.081 0.000 0.784 329 H N -0.505 118.570 119.070 0.009 0.000 2.321 329 H HA -0.084 4.437 4.556 -0.058 0.000 0.300 329 H C 2.043 177.386 175.328 0.026 0.000 1.087 329 H CA 1.492 57.542 56.048 0.003 0.000 1.319 329 H CB -0.947 28.802 29.762 -0.022 0.000 1.379 329 H HN -0.117 nan 8.280 nan 0.000 0.501 330 V N -0.174 119.840 119.914 0.167 0.000 2.307 330 V HA -0.247 3.839 4.120 -0.057 0.000 0.245 330 V C 2.273 178.419 176.094 0.086 0.000 1.045 330 V CA 1.994 64.365 62.300 0.119 0.000 1.024 330 V CB -0.525 31.372 31.823 0.124 0.000 0.651 330 V HN 0.407 nan 8.190 nan 0.000 0.449 331 S N 0.771 116.515 115.700 0.073 0.000 2.383 331 S HA -0.148 4.287 4.470 -0.057 0.000 0.229 331 S C 2.101 176.722 174.600 0.036 0.000 1.030 331 S CA 1.410 59.640 58.200 0.050 0.000 1.002 331 S CB -0.765 62.460 63.200 0.041 0.000 0.829 331 S HN 0.700 nan 8.310 nan 0.000 0.467 332 G N 1.402 110.222 108.800 0.032 0.000 2.418 332 G HA2 -0.167 3.759 3.960 -0.057 0.000 0.217 332 G HA3 -0.167 3.759 3.960 -0.057 0.000 0.217 332 G C 1.449 176.385 174.900 0.060 0.000 1.158 332 G CA 1.031 46.152 45.100 0.035 0.000 0.771 332 G HN 0.432 nan 8.290 nan 0.000 0.545 333 V N 0.556 120.511 119.914 0.068 0.000 2.343 333 V HA -0.175 3.911 4.120 -0.057 0.000 0.247 333 V C 3.037 179.159 176.094 0.048 0.000 1.051 333 V CA 1.501 63.840 62.300 0.063 0.000 1.036 333 V CB -0.411 31.449 31.823 0.061 0.000 0.654 333 V HN 0.251 nan 8.190 nan 0.000 0.451 334 V N 0.340 120.279 119.914 0.041 0.000 2.407 334 V HA -0.256 3.829 4.120 -0.057 0.000 0.248 334 V C 2.695 178.805 176.094 0.026 0.000 1.055 334 V CA 1.961 64.276 62.300 0.026 0.000 1.049 334 V CB -1.129 30.709 31.823 0.026 0.000 0.662 334 V HN 0.564 nan 8.190 nan 0.000 0.455 335 A N -0.187 122.650 122.820 0.028 0.000 1.902 335 A HA -0.145 4.140 4.320 -0.057 0.000 0.217 335 A C 2.215 179.825 177.584 0.044 0.000 1.181 335 A CA 1.733 53.783 52.037 0.021 0.000 0.623 335 A CB -0.498 18.507 19.000 0.009 0.000 0.818 335 A HN 0.504 nan 8.150 nan 0.000 0.443 336 L N -0.654 120.607 121.223 0.063 0.000 2.046 336 L HA -0.186 4.120 4.340 -0.057 0.000 0.208 336 L C 2.507 179.428 176.870 0.085 0.000 1.077 336 L CA 1.289 56.180 54.840 0.086 0.000 0.747 336 L CB -0.582 41.539 42.059 0.105 0.000 0.896 336 L HN 0.374 nan 8.230 nan 0.000 0.432 337 I N -0.666 119.945 120.570 0.068 0.000 2.127 337 I HA -0.311 3.825 4.170 -0.057 0.000 0.241 337 I C 2.772 178.956 176.117 0.112 0.000 1.075 337 I CA 1.285 62.629 61.300 0.073 0.000 1.334 337 I CB -0.346 37.667 38.000 0.021 0.000 1.040 337 I HN 0.356 nan 8.210 nan 0.000 0.405 338 Q N 0.439 120.288 119.800 0.082 0.000 2.119 338 Q HA -0.109 4.196 4.340 -0.057 0.000 0.201 338 Q C 2.439 178.544 176.000 0.174 0.000 0.972 338 Q CA 1.674 57.547 55.803 0.116 0.000 0.847 338 Q CB -0.429 28.340 28.738 0.052 0.000 0.903 338 Q HN 0.578 nan 8.270 nan 0.000 0.433 339 A N 1.216 124.107 122.820 0.119 0.000 1.877 339 A HA -0.081 4.204 4.320 -0.057 0.000 0.216 339 A C 2.339 180.018 177.584 0.159 0.000 1.186 339 A CA 1.924 54.032 52.037 0.118 0.000 0.620 339 A CB -0.664 18.378 19.000 0.071 0.000 0.822 339 A HN 0.358 nan 8.150 nan 0.000 0.443 340 A N -1.899 121.010 122.820 0.147 0.000 1.930 340 A HA -0.086 4.200 4.320 -0.057 0.000 0.217 340 A C 2.153 179.824 177.584 0.145 0.000 1.175 340 A CA 1.601 53.711 52.037 0.122 0.000 0.627 340 A CB -0.748 18.319 19.000 0.112 0.000 0.815 340 A HN 0.653 nan 8.150 nan 0.000 0.443 341 Y N -1.752 118.612 120.300 0.106 0.000 2.200 341 Y HA -0.204 4.319 4.550 -0.045 0.000 0.290 341 Y C 2.241 178.241 175.900 0.167 0.000 1.137 341 Y CA 2.001 60.203 58.100 0.170 0.000 1.163 341 Y CB -0.428 38.142 38.460 0.184 0.000 0.988 341 Y HN 0.434 nan 8.280 nan 0.000 0.518 342 Y N 0.801 121.212 120.300 0.184 0.000 2.163 342 Y HA -0.300 4.212 4.550 -0.062 0.000 0.288 342 Y C 2.752 178.648 175.900 -0.006 0.000 1.136 342 Y CA 2.188 60.344 58.100 0.092 0.000 1.147 342 Y CB -0.620 37.891 38.460 0.086 0.000 0.987 342 Y HN 0.267 nan 8.280 nan 0.000 0.509 343 Q N 0.446 120.323 119.800 0.129 0.000 2.077 343 Q HA -0.314 3.992 4.340 -0.057 0.000 0.206 343 Q C 2.308 178.208 176.000 -0.167 0.000 0.989 343 Q CA 2.518 58.327 55.803 0.010 0.000 0.853 343 Q CB -0.232 28.520 28.738 0.022 0.000 0.907 343 Q HN 0.476 nan 8.270 nan 0.000 0.418 344 K N -1.252 118.972 120.400 -0.293 0.000 2.044 344 K HA -0.113 4.172 4.320 -0.057 0.000 0.204 344 K C 1.134 177.336 176.600 -0.663 0.000 1.049 344 K CA 1.326 57.275 56.287 -0.563 0.000 0.945 344 K CB 0.077 32.029 32.500 -0.914 0.000 0.724 344 K HN 0.327 nan 8.250 nan 0.000 0.440 345 Y N -1.345 118.738 120.300 -0.363 0.000 2.430 345 Y HA 0.250 4.787 4.550 -0.023 0.000 0.248 345 Y C 1.075 176.739 175.900 -0.393 0.000 1.108 345 Y CA -0.052 57.816 58.100 -0.386 0.000 1.264 345 Y CB 1.471 39.600 38.460 -0.552 0.000 1.172 345 Y HN 0.282 nan 8.280 nan 0.000 0.520 346 G N 1.743 110.246 108.800 -0.495 0.000 2.179 346 G HA2 -0.310 3.616 3.960 -0.057 0.000 0.257 346 G HA3 -0.310 3.616 3.960 -0.057 0.000 0.257 346 G C 0.011 174.555 174.900 -0.594 0.000 1.010 346 G CA 0.805 45.384 45.100 -0.868 0.000 0.736 346 G HN 0.483 nan 8.290 nan 0.000 0.513 347 K N -0.918 119.348 120.400 -0.223 0.000 2.495 347 K HA 0.820 5.105 4.320 -0.057 0.000 0.268 347 K C 0.221 177.086 176.600 0.442 0.000 1.008 347 K CA -1.098 55.293 56.287 0.173 0.000 0.882 347 K CB 1.881 34.467 32.500 0.144 0.000 1.443 347 K HN 0.622 nan 8.250 nan 0.000 0.447 348 I N -1.445 119.352 120.570 0.380 0.000 2.947 348 I HA 0.466 4.601 4.170 -0.057 0.000 0.314 348 I C -0.724 175.441 176.117 0.079 0.000 1.028 348 I CA -1.487 59.992 61.300 0.298 0.000 1.077 348 I CB 1.125 39.219 38.000 0.156 0.000 1.274 348 I HN 0.467 nan 8.210 nan 0.000 0.485 349 L N 2.449 123.549 121.223 -0.204 0.000 2.375 349 L HA 0.462 4.767 4.340 -0.057 0.000 0.271 349 L C -2.118 174.639 176.870 -0.189 0.000 1.107 349 L CA -1.608 53.007 54.840 -0.375 0.000 0.806 349 L CB 0.655 42.379 42.059 -0.558 0.000 1.146 349 L HN 0.442 nan 8.230 nan 0.000 0.447 350 P HA 0.001 nan 4.420 nan 0.000 0.269 350 P C 0.765 177.983 177.300 -0.136 0.000 1.215 350 P CA -0.358 62.660 63.100 -0.138 0.000 0.780 350 P CB 0.628 32.262 31.700 -0.110 0.000 0.898 351 V N 1.100 120.925 119.914 -0.149 0.000 2.255 351 V HA -0.052 4.034 4.120 -0.057 0.000 0.247 351 V C 1.343 177.437 176.094 -0.001 0.000 1.051 351 V CA 2.406 64.657 62.300 -0.081 0.000 1.018 351 V CB -1.854 29.895 31.823 -0.124 0.000 0.641 351 V HN 1.098 nan 8.190 nan 0.000 0.445 352 G N -0.060 108.768 108.800 0.046 0.000 2.685 352 G HA2 -0.019 3.907 3.960 -0.057 0.000 0.387 352 G HA3 -0.019 3.907 3.960 -0.057 0.000 0.387 352 G C -0.174 174.853 174.900 0.213 0.000 1.324 352 G CA -0.096 45.056 45.100 0.086 0.000 0.878 352 G HN 1.053 nan 8.290 nan 0.000 0.527 353 T N -2.990 111.671 114.554 0.179 0.000 2.907 353 T HA 0.628 4.943 4.350 -0.057 0.000 0.290 353 T C 1.012 175.898 174.700 0.309 0.000 1.066 353 T CA 0.459 62.699 62.100 0.233 0.000 1.012 353 T CB 1.866 70.847 68.868 0.188 0.000 1.184 353 T HN 1.601 nan 8.240 nan 0.000 0.522 354 F N 1.216 121.287 119.950 0.202 0.000 2.126 354 F HA -0.072 4.422 4.527 -0.055 0.000 0.299 354 F C 1.607 177.537 175.800 0.216 0.000 1.096 354 F CA 1.841 59.981 58.000 0.232 0.000 1.255 354 F CB -0.264 38.785 39.000 0.082 0.000 0.997 354 F HN 0.574 nan 8.300 nan 0.000 0.479 355 D N -0.006 120.511 120.400 0.194 0.000 2.317 355 D HA -0.085 4.520 4.640 -0.057 0.000 0.211 355 D C 0.329 176.668 176.300 0.065 0.000 0.966 355 D CA 0.540 54.592 54.000 0.087 0.000 0.876 355 D CB -0.696 40.181 40.800 0.128 0.000 0.927 355 D HN 0.266 nan 8.370 nan 0.000 0.519 356 D N 0.619 121.081 120.400 0.103 0.000 2.487 356 D HA -0.026 4.580 4.640 -0.057 0.000 0.243 356 D C 0.842 177.162 176.300 0.034 0.000 1.154 356 D CA 0.139 54.173 54.000 0.056 0.000 0.876 356 D CB 0.441 41.249 40.800 0.012 0.000 1.161 356 D HN 0.209 nan 8.370 nan 0.000 0.478 357 I N 0.559 121.124 120.570 -0.007 0.000 3.326 357 I HA 0.236 4.372 4.170 -0.057 0.000 0.336 357 I C -0.003 176.091 176.117 -0.038 0.000 1.543 357 I CA -0.687 60.591 61.300 -0.036 0.000 1.013 357 I CB 0.263 38.258 38.000 -0.008 0.000 1.468 357 I HN 0.102 nan 8.210 nan 0.000 0.515 358 S N 0.690 116.359 115.700 -0.051 0.000 2.739 358 S HA 0.511 4.946 4.470 -0.057 0.000 0.306 358 S C 0.583 175.142 174.600 -0.068 0.000 1.115 358 S CA -0.730 57.442 58.200 -0.046 0.000 0.985 358 S CB 1.726 64.906 63.200 -0.034 0.000 1.133 358 S HN 0.480 nan 8.310 nan 0.000 0.541 359 K N 0.041 120.410 120.400 -0.051 0.000 2.469 359 K HA 0.278 4.563 4.320 -0.057 0.000 0.201 359 K C -0.021 176.538 176.600 -0.069 0.000 1.028 359 K CA -0.283 55.971 56.287 -0.056 0.000 1.170 359 K CB -0.338 32.148 32.500 -0.024 0.000 0.874 359 K HN 0.351 nan 8.250 nan 0.000 0.507 360 N N 1.497 120.150 118.700 -0.077 0.000 2.280 360 N HA -0.008 4.698 4.740 -0.057 0.000 0.192 360 N C -0.083 175.349 175.510 -0.130 0.000 1.109 360 N CA 0.621 53.618 53.050 -0.088 0.000 0.855 360 N CB 0.988 39.441 38.487 -0.058 0.000 0.974 360 N HN 0.511 nan 8.380 nan 0.000 0.482 361 T N -4.236 110.234 114.554 -0.140 0.000 2.883 361 T HA 0.369 4.685 4.350 -0.057 0.000 0.296 361 T C 1.302 175.893 174.700 -0.181 0.000 1.117 361 T CA -0.701 61.306 62.100 -0.155 0.000 1.006 361 T CB 1.598 70.403 68.868 -0.105 0.000 1.191 361 T HN -0.281 nan 8.240 nan 0.000 0.508 362 V N 1.382 121.194 119.914 -0.170 0.000 2.287 362 V HA -0.162 3.924 4.120 -0.057 0.000 0.248 362 V C 2.931 178.903 176.094 -0.203 0.000 1.053 362 V CA 1.980 64.186 62.300 -0.157 0.000 1.027 362 V CB -0.866 30.894 31.823 -0.106 0.000 0.646 362 V HN 0.844 nan 8.190 nan 0.000 0.447 363 R N -0.030 120.335 120.500 -0.224 0.000 2.115 363 R HA -0.033 4.273 4.340 -0.057 0.000 0.226 363 R C 2.469 178.242 176.300 -0.878 0.000 1.100 363 R CA 1.179 57.014 56.100 -0.443 0.000 0.980 363 R CB -0.776 29.393 30.300 -0.218 0.000 0.875 363 R HN 0.594 nan 8.270 nan 0.000 0.445 364 G N 1.232 109.750 108.800 -0.470 0.000 2.440 364 G HA2 -0.240 3.685 3.960 -0.057 0.000 0.218 364 G HA3 -0.240 3.685 3.960 -0.057 0.000 0.218 364 G C 1.426 176.127 174.900 -0.332 0.000 1.154 364 G CA 0.657 45.535 45.100 -0.370 0.000 0.767 364 G HN 0.165 nan 8.290 nan 0.000 0.552 365 I N 0.280 120.696 120.570 -0.256 0.000 2.252 365 I HA -0.103 4.033 4.170 -0.057 0.000 0.245 365 I C 2.702 178.717 176.117 -0.170 0.000 1.102 365 I CA 0.556 61.756 61.300 -0.167 0.000 1.385 365 I CB -0.157 37.770 38.000 -0.121 0.000 1.064 365 I HN 0.134 nan 8.210 nan 0.000 0.414 366 L N -0.169 120.911 121.223 -0.238 0.000 2.046 366 L HA -0.254 4.052 4.340 -0.057 0.000 0.208 366 L C 2.727 179.544 176.870 -0.087 0.000 1.077 366 L CA 1.227 55.981 54.840 -0.142 0.000 0.747 366 L CB -0.897 41.092 42.059 -0.117 0.000 0.896 366 L HN 0.359 nan 8.230 nan 0.000 0.432 367 H N -0.109 118.810 119.070 -0.251 0.000 2.333 367 H HA -0.084 4.442 4.556 -0.049 0.000 0.302 367 H C 2.220 177.386 175.328 -0.269 0.000 1.075 367 H CA 1.671 57.433 56.048 -0.476 0.000 1.348 367 H CB -0.432 28.663 29.762 -1.112 0.000 1.393 367 H HN 0.466 nan 8.280 nan 0.000 0.509 368 I N 0.080 120.597 120.570 -0.089 0.000 2.676 368 I HA -0.085 4.051 4.170 -0.057 0.000 0.259 368 I C 1.816 177.924 176.117 -0.016 0.000 1.194 368 I CA 1.779 63.053 61.300 -0.044 0.000 1.473 368 I CB -0.318 37.651 38.000 -0.050 0.000 1.096 368 I HN 0.132 nan 8.210 nan 0.000 0.443 369 T N -1.020 113.523 114.554 -0.019 0.000 3.060 369 T HA 0.492 4.808 4.350 -0.057 0.000 0.249 369 T C 1.017 175.723 174.700 0.011 0.000 1.079 369 T CA 0.158 62.255 62.100 -0.005 0.000 1.013 369 T CB -0.252 68.609 68.868 -0.012 0.000 0.975 369 T HN 0.389 nan 8.240 nan 0.000 0.518 370 A N 1.867 124.706 122.820 0.032 0.000 2.483 370 A HA 0.341 4.626 4.320 -0.057 0.000 0.238 370 A C 0.238 177.840 177.584 0.031 0.000 1.070 370 A CA -0.362 51.706 52.037 0.051 0.000 0.770 370 A CB -0.144 18.921 19.000 0.109 0.000 1.008 370 A HN 0.361 nan 8.150 nan 0.000 0.497 371 D N 1.047 121.453 120.400 0.010 0.000 2.338 371 D HA 0.150 4.756 4.640 -0.057 0.000 0.255 371 D C -0.609 175.655 176.300 -0.060 0.000 1.237 371 D CA 0.013 53.997 54.000 -0.026 0.000 0.883 371 D CB 0.567 41.346 40.800 -0.035 0.000 1.087 371 D HN 0.427 nan 8.370 nan 0.000 0.485 372 D N 4.677 125.043 120.400 -0.056 0.000 2.455 372 D HA 0.078 4.684 4.640 -0.057 0.000 0.234 372 D C 0.078 176.265 176.300 -0.189 0.000 1.224 372 D CA -0.220 53.732 54.000 -0.081 0.000 0.999 372 D CB -0.210 40.579 40.800 -0.018 0.000 1.072 372 D HN 0.383 nan 8.370 nan 0.000 0.514 373 L N 2.201 123.198 121.223 -0.376 0.000 2.468 373 L HA 0.525 4.831 4.340 -0.057 0.000 0.254 373 L C 1.755 178.279 176.870 -0.577 0.000 1.171 373 L CA -0.220 54.233 54.840 -0.645 0.000 0.809 373 L CB 0.287 41.612 42.059 -1.223 0.000 1.155 373 L HN 0.576 nan 8.230 nan 0.000 0.473 374 G N 0.810 109.355 108.800 -0.425 0.000 2.601 374 G HA2 -0.214 3.711 3.960 -0.057 0.000 0.261 374 G HA3 -0.214 3.711 3.960 -0.057 0.000 0.261 374 G C -2.585 172.277 174.900 -0.063 0.000 1.289 374 G CA -0.861 44.198 45.100 -0.069 0.000 0.920 374 G HN 0.488 nan 8.290 nan 0.000 0.571 375 P HA 0.326 nan 4.420 nan 0.000 0.268 375 P C 0.547 177.833 177.300 -0.024 0.000 1.208 375 P CA 0.289 63.379 63.100 -0.016 0.000 0.777 375 P CB 0.154 31.852 31.700 -0.003 0.000 0.875 376 T N 2.169 116.717 114.554 -0.010 0.000 2.905 376 T HA 0.365 4.681 4.350 -0.057 0.000 0.299 376 T C 0.638 175.354 174.700 0.025 0.000 1.024 376 T CA 1.506 63.608 62.100 0.003 0.000 1.151 376 T CB -0.662 68.213 68.868 0.012 0.000 0.987 376 T HN 0.881 nan 8.240 nan 0.000 0.535 377 G N 2.816 111.640 108.800 0.039 0.000 2.685 377 G HA2 -0.171 3.755 3.960 -0.057 0.000 0.387 377 G HA3 -0.171 3.755 3.960 -0.057 0.000 0.387 377 G C -0.549 174.397 174.900 0.076 0.000 1.324 377 G CA -0.509 44.645 45.100 0.091 0.000 0.878 377 G HN 0.934 nan 8.290 nan 0.000 0.527 378 W N 1.893 123.132 121.300 -0.102 0.000 2.343 378 W HA 0.422 5.047 4.660 -0.058 0.000 0.337 378 W C 0.726 177.178 176.519 -0.112 0.000 1.320 378 W CA 1.355 58.547 57.345 -0.255 0.000 1.290 378 W CB 0.245 29.364 29.460 -0.568 0.000 1.206 378 W HN 0.937 nan 8.180 nan 0.000 0.565 379 D N 2.670 122.538 120.400 -0.887 0.000 2.552 379 D HA 0.525 5.131 4.640 -0.057 0.000 0.239 379 D C 0.242 175.717 176.300 -1.375 0.000 1.139 379 D CA -0.336 53.198 54.000 -0.776 0.000 0.914 379 D CB 1.257 41.886 40.800 -0.284 0.000 1.461 379 D HN 0.329 nan 8.370 nan 0.000 0.462 380 A N 0.276 122.640 122.820 -0.760 0.000 2.121 380 A HA -0.072 4.213 4.320 -0.057 0.000 0.218 380 A C 1.178 178.524 177.584 -0.397 0.000 1.154 380 A CA 1.260 52.988 52.037 -0.515 0.000 0.679 380 A CB -0.521 18.399 19.000 -0.134 0.000 0.795 380 A HN 0.581 nan 8.150 nan 0.000 0.458 381 D N -1.596 118.560 120.400 -0.406 0.000 2.320 381 D HA 0.024 4.629 4.640 -0.057 0.000 0.228 381 D C 1.166 177.164 176.300 -0.503 0.000 0.978 381 D CA 1.199 54.928 54.000 -0.451 0.000 0.905 381 D CB -0.288 40.181 40.800 -0.551 0.000 1.051 381 D HN 0.571 nan 8.370 nan 0.000 0.471 382 Y N 0.559 120.675 120.300 -0.306 0.000 2.500 382 Y HA 0.290 4.805 4.550 -0.058 0.000 0.270 382 Y C 1.779 177.519 175.900 -0.267 0.000 1.134 382 Y CA 0.251 58.214 58.100 -0.228 0.000 1.293 382 Y CB 0.335 38.687 38.460 -0.179 0.000 1.063 382 Y HN 0.027 nan 8.280 nan 0.000 0.534 383 G N 0.461 108.998 108.800 -0.438 0.000 2.550 383 G HA2 -0.402 3.524 3.960 -0.057 0.000 0.277 383 G HA3 -0.402 3.524 3.960 -0.057 0.000 0.277 383 G C 0.549 175.150 174.900 -0.499 0.000 1.190 383 G CA 0.602 45.330 45.100 -0.621 0.000 0.971 383 G HN 0.346 nan 8.290 nan 0.000 0.559 384 Y N 2.133 122.445 120.300 0.020 0.000 2.509 384 Y HA 0.324 4.846 4.550 -0.047 0.000 0.293 384 Y C 2.100 178.009 175.900 0.014 0.000 1.133 384 Y CA 2.211 60.350 58.100 0.064 0.000 1.283 384 Y CB -0.047 38.458 38.460 0.075 0.000 1.001 384 Y HN 1.548 nan 8.280 nan 0.000 0.555 385 G N -0.931 107.964 108.800 0.158 0.000 2.315 385 G HA2 -0.003 3.923 3.960 -0.057 0.000 0.296 385 G HA3 -0.003 3.923 3.960 -0.057 0.000 0.296 385 G C -1.742 173.225 174.900 0.111 0.000 1.289 385 G CA -0.860 44.289 45.100 0.082 0.000 0.996 385 G HN -0.179 nan 8.290 nan 0.000 0.487 386 V N 1.474 121.423 119.914 0.058 0.000 2.461 386 V HA 0.469 4.555 4.120 -0.057 0.000 0.275 386 V C 1.377 177.505 176.094 0.058 0.000 1.047 386 V CA 0.043 62.383 62.300 0.066 0.000 0.955 386 V CB 0.836 32.685 31.823 0.044 0.000 0.988 386 V HN 1.516 nan 8.190 nan 0.000 0.471 387 V N 4.117 124.072 119.914 0.068 0.000 2.763 387 V HA 0.413 4.499 4.120 -0.057 0.000 0.306 387 V C 0.204 176.319 176.094 0.036 0.000 1.059 387 V CA -0.347 61.990 62.300 0.060 0.000 1.138 387 V CB 0.128 31.995 31.823 0.074 0.000 0.940 387 V HN 0.887 nan 8.190 nan 0.000 0.489 388 R N 3.092 123.607 120.500 0.025 0.000 2.468 388 R HA 0.610 4.916 4.340 -0.057 0.000 0.302 388 R C 0.832 177.135 176.300 0.004 0.000 1.041 388 R CA -0.027 56.078 56.100 0.009 0.000 0.899 388 R CB 1.757 32.057 30.300 0.001 0.000 1.167 388 R HN 0.942 nan 8.270 nan 0.000 0.483 389 A N 2.644 125.465 122.820 0.002 0.000 1.877 389 A HA -0.167 4.119 4.320 -0.057 0.000 0.216 389 A C 2.126 179.701 177.584 -0.013 0.000 1.186 389 A CA 2.015 54.054 52.037 0.003 0.000 0.620 389 A CB -0.346 18.657 19.000 0.005 0.000 0.822 389 A HN 0.771 nan 8.150 nan 0.000 0.443 390 A N -0.089 122.707 122.820 -0.040 0.000 1.873 390 A HA -0.139 4.147 4.320 -0.057 0.000 0.218 390 A C 2.187 179.760 177.584 -0.019 0.000 1.193 390 A CA 1.745 53.756 52.037 -0.044 0.000 0.629 390 A CB -0.715 18.246 19.000 -0.065 0.000 0.826 390 A HN 0.497 nan 8.150 nan 0.000 0.447 391 L N -1.137 120.077 121.223 -0.015 0.000 2.109 391 L HA -0.130 4.176 4.340 -0.057 0.000 0.207 391 L C 3.093 179.963 176.870 -0.001 0.000 1.086 391 L CA 0.894 55.730 54.840 -0.007 0.000 0.760 391 L CB -0.700 41.354 42.059 -0.008 0.000 0.910 391 L HN 0.453 nan 8.230 nan 0.000 0.437 392 A N 0.041 122.861 122.820 -0.001 0.000 1.877 392 A HA -0.153 4.133 4.320 -0.057 0.000 0.216 392 A C 2.350 179.945 177.584 0.018 0.000 1.186 392 A CA 1.816 53.853 52.037 0.000 0.000 0.620 392 A CB -0.818 18.181 19.000 -0.002 0.000 0.822 392 A HN 0.185 nan 8.150 nan 0.000 0.443 393 V N 0.065 119.995 119.914 0.027 0.000 2.427 393 V HA -0.243 3.843 4.120 -0.057 0.000 0.248 393 V C 2.726 178.853 176.094 0.056 0.000 1.051 393 V CA 1.959 64.290 62.300 0.051 0.000 1.048 393 V CB -0.714 31.137 31.823 0.046 0.000 0.666 393 V HN 0.541 nan 8.190 nan 0.000 0.456 394 Q N -0.014 119.805 119.800 0.033 0.000 2.084 394 Q HA -0.154 4.151 4.340 -0.057 0.000 0.202 394 Q C 2.460 178.489 176.000 0.048 0.000 0.978 394 Q CA 1.932 57.755 55.803 0.034 0.000 0.844 394 Q CB -0.751 27.996 28.738 0.015 0.000 0.898 394 Q HN 0.649 nan 8.270 nan 0.000 0.426 395 A N 1.141 123.983 122.820 0.038 0.000 1.902 395 A HA -0.110 4.176 4.320 -0.057 0.000 0.217 395 A C 2.346 179.975 177.584 0.075 0.000 1.181 395 A CA 2.022 54.082 52.037 0.037 0.000 0.623 395 A CB -0.696 18.308 19.000 0.006 0.000 0.818 395 A HN 0.373 nan 8.150 nan 0.000 0.443 396 A N -0.581 122.300 122.820 0.101 0.000 1.933 396 A HA 0.024 4.310 4.320 -0.057 0.000 0.218 396 A C 2.058 179.859 177.584 0.362 0.000 1.175 396 A CA 1.502 53.661 52.037 0.203 0.000 0.628 396 A CB -0.436 18.688 19.000 0.207 0.000 0.814 396 A HN 0.476 nan 8.150 nan 0.000 0.444 397 L N -0.979 120.385 121.223 0.235 0.000 2.477 397 L HA 0.158 4.464 4.340 -0.057 0.000 0.220 397 L C 1.800 178.767 176.870 0.162 0.000 1.106 397 L CA -0.035 54.923 54.840 0.198 0.000 0.851 397 L CB -0.665 41.438 42.059 0.075 0.000 0.994 397 L HN 0.435 nan 8.230 nan 0.000 0.462 398 G N 0.000 108.876 108.800 0.126 0.000 5.446 398 G HA2 0.000 3.926 3.960 -0.057 0.000 0.244 398 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 398 G CA 0.000 45.153 45.100 0.088 0.000 0.502 398 G HN 0.000 nan 8.290 nan 0.000 0.925