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 3pfn_1_D DATA FIRST_RESID 69 DATA SEQUENCE CPVTTFGPKA CVLXXXXTIX HXQDPASQRL TWNKSPKSVL VIKXXXXASL DATA SEQUENCE LQPFKELCTH LXEENXIVYV EKKVLEDPAI ASDESFGAVK KKFCTFREDY DATA SEQUENCE DDISNQIDFI ICLGGDGTLL YASSLFQGSV PPVXAFHLGS LGFLTPFSFE DATA SEQUENCE NFQSQVTQVI EXXAAVVLRS RLKVRVVKXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXQAX QYQVLNEVVI DRGPSSYLSN VDVYLDGHLI TTVQGDGVIV DATA SEQUENCE STPTGSTAYA AAAGASXIHP NVPAIXITPI CPHSLSFRPI VVPAGVELKI DATA SEQUENCE XLSPEARNTA WVSFDGRKRQ EIRHGDSISI TTSCYPLPSI CVRDPVSDWF DATA SEQUENCE ESLAQCL 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 69 C HA 0.000 nan 4.460 nan 0.000 0.325 69 C C 0.000 174.988 174.990 -0.003 0.000 1.270 69 C CA 0.000 59.015 59.018 -0.006 0.000 1.963 69 C CB 0.000 27.734 27.740 -0.010 0.000 2.134 70 P HA 0.665 nan 4.420 nan 0.000 0.277 70 P C -0.135 177.153 177.300 -0.021 0.000 1.240 70 P CA -0.136 62.974 63.100 0.017 0.000 0.798 70 P CB 1.032 32.774 31.700 0.070 0.000 0.979 71 V N 1.912 121.787 119.914 -0.064 0.000 2.585 71 V HA 0.007 4.128 4.120 0.001 0.000 0.296 71 V C 1.749 177.663 176.094 -0.300 0.000 1.035 71 V CA 0.800 63.008 62.300 -0.152 0.000 1.084 71 V CB 0.413 32.140 31.823 -0.159 0.000 0.953 71 V HN 0.917 nan 8.190 nan 0.000 0.483 72 T N -0.144 114.235 114.554 -0.293 0.000 3.107 72 T HA 0.045 4.395 4.350 0.001 0.000 0.249 72 T C 0.632 174.965 174.700 -0.612 0.000 1.096 72 T CA 0.263 62.172 62.100 -0.318 0.000 1.012 72 T CB -0.393 68.422 68.868 -0.089 0.000 0.977 72 T HN 0.763 nan 8.240 nan 0.000 0.527 73 T N 0.417 114.540 114.554 -0.719 0.000 2.795 73 T HA 0.657 5.007 4.350 0.001 0.000 0.282 73 T C -0.887 173.292 174.700 -0.868 0.000 0.980 73 T CA -0.886 60.867 62.100 -0.577 0.000 1.012 73 T CB 0.673 69.381 68.868 -0.267 0.000 0.936 73 T HN 0.110 nan 8.240 nan 0.000 0.457 74 F N 2.478 122.425 119.950 -0.006 0.000 2.443 74 F HA 0.641 5.168 4.527 0.001 0.000 0.369 74 F C 1.264 177.061 175.800 -0.005 0.000 1.090 74 F CA -0.194 57.803 58.000 -0.006 0.000 1.129 74 F CB 0.838 39.834 39.000 -0.006 0.000 1.367 74 F HN 1.305 nan 8.300 nan 0.000 0.465 75 G N 3.672 112.515 108.800 0.072 0.000 2.642 75 G HA2 -0.214 3.747 3.960 0.001 0.000 0.231 75 G HA3 -0.214 3.747 3.960 0.001 0.000 0.231 75 G C -1.694 173.215 174.900 0.015 0.000 1.338 75 G CA -0.388 44.739 45.100 0.046 0.000 0.883 75 G HN 0.413 nan 8.290 nan 0.000 0.570 76 P HA 0.147 nan 4.420 nan 0.000 0.227 76 P C 1.185 178.490 177.300 0.008 0.000 1.161 76 P CA 1.347 64.450 63.100 0.005 0.000 0.788 76 P CB 0.125 31.829 31.700 0.006 0.000 0.822 77 K N -1.316 119.097 120.400 0.022 0.000 2.425 77 K HA 0.361 4.681 4.320 0.001 0.000 0.201 77 K C 0.878 177.501 176.600 0.038 0.000 1.128 77 K CA -0.068 56.233 56.287 0.024 0.000 1.000 77 K CB 0.919 33.432 32.500 0.022 0.000 0.961 77 K HN 0.019 nan 8.250 nan 0.000 0.555 78 A N 0.812 123.671 122.820 0.065 0.000 2.299 78 A HA 0.719 5.039 4.320 0.001 0.000 0.332 78 A C -0.185 177.479 177.584 0.133 0.000 1.131 78 A CA -0.553 51.547 52.037 0.105 0.000 0.844 78 A CB 0.695 19.777 19.000 0.138 0.000 1.251 78 A HN 0.423 nan 8.150 nan 0.000 0.486 79 C N -1.424 117.987 119.300 0.185 0.000 3.259 79 C HA 0.753 5.214 4.460 0.001 0.000 0.344 79 C C -0.686 174.455 174.990 0.251 0.000 1.401 79 C CA -0.163 58.974 59.018 0.198 0.000 1.219 79 C CB 0.597 28.361 27.740 0.039 0.000 1.521 79 C HN 1.683 nan 8.230 nan 0.000 0.455 80 V N 0.157 120.222 119.914 0.251 0.000 2.427 80 V HA 0.859 4.979 4.120 0.001 0.000 0.286 80 V C 0.883 177.030 176.094 0.089 0.000 1.034 80 V CA 0.172 62.580 62.300 0.179 0.000 0.893 80 V CB 0.172 32.124 31.823 0.215 0.000 0.982 80 V HN 2.123 nan 8.190 nan 0.000 0.452 92 D N 2.594 122.992 120.400 -0.003 0.000 2.472 92 D HA 0.409 5.049 4.640 0.001 0.000 0.248 92 D C -1.195 175.098 176.300 -0.012 0.000 1.174 92 D CA -0.207 53.787 54.000 -0.010 0.000 0.883 92 D CB 0.331 41.124 40.800 -0.011 0.000 1.149 92 D HN 0.450 nan 8.370 nan 0.000 0.488 93 P HA 0.025 nan 4.420 nan 0.000 0.222 93 P C 1.423 178.720 177.300 -0.006 0.000 1.147 93 P CA 1.309 64.402 63.100 -0.011 0.000 0.790 93 P CB 0.451 32.140 31.700 -0.019 0.000 0.780 94 A N -0.997 121.812 122.820 -0.018 0.000 2.132 94 A HA 0.235 4.556 4.320 0.001 0.000 0.213 94 A C 2.237 179.820 177.584 -0.001 0.000 1.154 94 A CA 1.479 53.508 52.037 -0.013 0.000 0.753 94 A CB -1.097 17.883 19.000 -0.033 0.000 0.826 94 A HN 0.263 nan 8.150 nan 0.000 0.469 95 S N -0.550 115.148 115.700 -0.003 0.000 2.539 95 S HA 0.270 4.740 4.470 0.001 0.000 0.221 95 S C 0.779 175.378 174.600 -0.001 0.000 0.987 95 S CA -0.425 57.774 58.200 -0.001 0.000 0.929 95 S CB -0.056 63.142 63.200 -0.003 0.000 0.832 95 S HN 0.591 nan 8.310 nan 0.000 0.492 96 Q N 1.625 121.424 119.800 -0.001 0.000 2.311 96 Q HA 0.322 4.662 4.340 0.001 0.000 0.272 96 Q C -0.321 175.675 176.000 -0.008 0.000 1.012 96 Q CA 0.315 56.114 55.803 -0.007 0.000 0.891 96 Q CB 0.686 29.420 28.738 -0.007 0.000 1.201 96 Q HN 0.420 nan 8.270 nan 0.000 0.391 97 R N 0.541 121.028 120.500 -0.021 0.000 2.795 97 R HA 0.619 4.959 4.340 0.001 0.000 0.275 97 R C -0.472 175.786 176.300 -0.069 0.000 0.981 97 R CA -0.696 55.387 56.100 -0.028 0.000 0.917 97 R CB 0.926 31.216 30.300 -0.017 0.000 1.202 97 R HN 0.423 nan 8.270 nan 0.000 0.469 98 L N 0.202 121.364 121.223 -0.102 0.000 2.349 98 L HA 0.807 5.148 4.340 0.001 0.000 0.275 98 L C 0.626 177.341 176.870 -0.258 0.000 1.115 98 L CA -0.022 54.682 54.840 -0.226 0.000 0.820 98 L CB 0.293 42.177 42.059 -0.291 0.000 1.135 98 L HN 0.983 nan 8.230 nan 0.000 0.445 99 T N 0.411 114.762 114.554 -0.339 0.000 2.881 99 T HA 0.562 4.913 4.350 0.001 0.000 0.290 99 T C -0.813 173.689 174.700 -0.331 0.000 1.000 99 T CA -0.384 61.574 62.100 -0.235 0.000 0.978 99 T CB 0.547 69.353 68.868 -0.103 0.000 0.997 99 T HN 0.759 nan 8.240 nan 0.000 0.443 100 W N 3.898 125.179 121.300 -0.031 0.000 2.283 100 W HA 0.318 4.978 4.660 0.000 0.000 0.317 100 W C 0.940 177.446 176.519 -0.022 0.000 1.042 100 W CA -0.937 56.388 57.345 -0.034 0.000 1.348 100 W CB 0.915 30.343 29.460 -0.053 0.000 1.216 100 W HN 0.716 nan 8.180 nan 0.000 0.404 101 N N 2.263 121.073 118.700 0.184 0.000 2.223 101 N HA -0.103 4.638 4.740 0.001 0.000 0.185 101 N C 0.586 176.169 175.510 0.123 0.000 1.016 101 N CA 1.157 54.276 53.050 0.115 0.000 0.863 101 N CB 0.078 38.611 38.487 0.077 0.000 0.983 101 N HN 0.433 nan 8.380 nan 0.000 0.429 102 K N 0.036 120.537 120.400 0.168 0.000 2.502 102 K HA 0.682 5.002 4.320 0.001 0.000 0.257 102 K C -0.416 176.231 176.600 0.079 0.000 0.938 102 K CA -0.161 56.187 56.287 0.102 0.000 0.819 102 K CB 0.403 32.945 32.500 0.071 0.000 1.333 102 K HN 0.207 nan 8.250 nan 0.000 0.434 103 S N 3.578 119.249 115.700 -0.048 0.000 2.549 103 S HA 0.509 4.979 4.470 0.001 0.000 0.286 103 S C -1.162 173.243 174.600 -0.325 0.000 1.314 103 S CA -0.942 57.113 58.200 -0.241 0.000 1.062 103 S CB -0.560 62.526 63.200 -0.191 0.000 0.865 103 S HN 0.581 nan 8.310 nan 0.000 0.498 104 P HA 0.424 nan 4.420 nan 0.000 0.271 104 P C 0.337 177.503 177.300 -0.224 0.000 1.216 104 P CA -0.122 62.693 63.100 -0.475 0.000 0.776 104 P CB 1.155 32.360 31.700 -0.825 0.000 0.881 105 K N 0.405 120.756 120.400 -0.081 0.000 2.462 105 K HA 0.198 4.518 4.320 0.001 0.000 0.201 105 K C 1.079 177.713 176.600 0.056 0.000 1.268 105 K CA 0.839 57.115 56.287 -0.017 0.000 0.933 105 K CB -0.079 32.422 32.500 0.000 0.000 1.162 105 K HN 0.684 nan 8.250 nan 0.000 0.527 106 S N 0.448 116.198 115.700 0.083 0.000 2.478 106 S HA 0.680 5.150 4.470 0.001 0.000 0.312 106 S C -0.564 174.126 174.600 0.149 0.000 1.094 106 S CA -0.496 57.792 58.200 0.147 0.000 1.081 106 S CB 1.459 64.726 63.200 0.112 0.000 1.007 106 S HN 0.221 nan 8.310 nan 0.000 0.475 107 V N 4.185 124.219 119.914 0.200 0.000 2.555 107 V HA 0.551 4.672 4.120 0.001 0.000 0.302 107 V C -0.481 175.721 176.094 0.179 0.000 1.038 107 V CA -0.886 61.507 62.300 0.155 0.000 0.887 107 V CB 1.448 33.365 31.823 0.158 0.000 0.991 107 V HN 0.936 nan 8.190 nan 0.000 0.434 108 L N 6.122 127.404 121.223 0.098 0.000 2.275 108 L HA 0.686 5.026 4.340 0.001 0.000 0.288 108 L C -0.475 176.506 176.870 0.185 0.000 1.046 108 L CA 0.223 55.183 54.840 0.201 0.000 0.805 108 L CB 1.527 43.686 42.059 0.167 0.000 1.193 108 L HN 0.454 nan 8.230 nan 0.000 0.426 109 V N 6.962 127.056 119.914 0.300 0.000 2.398 109 V HA 0.482 4.603 4.120 0.001 0.000 0.286 109 V C 0.058 176.356 176.094 0.340 0.000 1.026 109 V CA -0.359 62.116 62.300 0.292 0.000 0.868 109 V CB 1.396 33.414 31.823 0.326 0.000 0.982 109 V HN 0.636 nan 8.190 nan 0.000 0.443 110 I N 5.929 126.667 120.570 0.281 0.000 2.406 110 I HA 0.550 4.720 4.170 0.001 0.000 0.290 110 I C -0.012 176.202 176.117 0.162 0.000 0.999 110 I CA -0.441 61.011 61.300 0.254 0.000 1.124 110 I CB 1.695 39.889 38.000 0.324 0.000 1.289 110 I HN 0.722 nan 8.210 nan 0.000 0.441 117 S N 0.053 115.700 115.700 -0.089 0.000 2.442 117 S HA 0.195 4.665 4.470 0.001 0.000 0.236 117 S C 1.561 176.085 174.600 -0.127 0.000 1.007 117 S CA 1.803 59.949 58.200 -0.089 0.000 0.965 117 S CB -0.400 62.759 63.200 -0.068 0.000 0.773 117 S HN 0.430 nan 8.310 nan 0.000 0.504 118 L N 0.800 121.936 121.223 -0.144 0.000 2.558 118 L HA 0.235 4.576 4.340 0.001 0.000 0.225 118 L C 2.775 179.542 176.870 -0.172 0.000 1.128 118 L CA 0.783 55.513 54.840 -0.185 0.000 0.868 118 L CB -0.780 41.183 42.059 -0.159 0.000 1.006 118 L HN 0.422 nan 8.230 nan 0.000 0.454 119 L N -0.796 120.334 121.223 -0.156 0.000 1.970 119 L HA -0.217 4.123 4.340 0.001 0.000 0.212 119 L C 2.847 179.640 176.870 -0.130 0.000 1.071 119 L CA 2.974 57.727 54.840 -0.145 0.000 0.751 119 L CB -1.885 40.086 42.059 -0.147 0.000 0.889 119 L HN 0.403 nan 8.230 nan 0.000 0.432 120 Q N 0.412 120.128 119.800 -0.141 0.000 2.020 120 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 120 Q C 0.856 176.752 176.000 -0.174 0.000 0.982 120 Q CA 1.944 57.669 55.803 -0.130 0.000 0.838 120 Q CB -2.547 26.138 28.738 -0.088 0.000 0.899 120 Q HN 0.793 nan 8.270 nan 0.000 0.423 121 P HA -0.127 nan 4.420 nan 0.000 0.219 121 P C 1.332 178.336 177.300 -0.493 0.000 1.146 121 P CA 1.135 63.826 63.100 -0.681 0.000 0.808 121 P CB -0.316 30.567 31.700 -1.361 0.000 0.779 122 F N 1.926 121.637 119.950 -0.399 0.000 2.075 122 F HA -0.165 4.362 4.527 0.001 0.000 0.297 122 F C 2.549 178.290 175.800 -0.098 0.000 1.113 122 F CA 2.847 60.712 58.000 -0.225 0.000 1.218 122 F CB -1.034 37.850 39.000 -0.193 0.000 0.984 122 F HN -0.140 nan 8.300 nan 0.000 0.472 123 K N 0.502 120.794 120.400 -0.180 0.000 2.032 123 K HA -0.216 4.104 4.320 0.001 0.000 0.209 123 K C 1.938 178.543 176.600 0.008 0.000 1.048 123 K CA 1.976 58.114 56.287 -0.249 0.000 0.927 123 K CB -1.375 30.852 32.500 -0.455 0.000 0.712 123 K HN 0.627 nan 8.250 nan 0.000 0.441 124 E N -0.298 119.898 120.200 -0.006 0.000 2.038 124 E HA -0.169 4.181 4.350 0.001 0.000 0.195 124 E C 2.155 178.857 176.600 0.171 0.000 1.000 124 E CA 1.372 57.844 56.400 0.121 0.000 0.803 124 E CB -0.195 29.594 29.700 0.147 0.000 0.750 124 E HN 0.395 nan 8.360 nan 0.000 0.448 125 L N 0.650 121.847 121.223 -0.042 0.000 1.994 125 L HA -0.178 4.162 4.340 0.001 0.000 0.208 125 L C 2.271 179.219 176.870 0.131 0.000 1.071 125 L CA 1.754 56.598 54.840 0.008 0.000 0.745 125 L CB -0.506 41.458 42.059 -0.159 0.000 0.892 125 L HN 0.210 nan 8.230 nan 0.000 0.431 126 C N -0.843 118.434 119.300 -0.038 0.000 2.422 126 C HA -0.123 4.337 4.460 0.001 0.000 0.279 126 C C 2.592 177.560 174.990 -0.038 0.000 1.305 126 C CA 1.267 60.252 59.018 -0.054 0.000 1.757 126 C CB -1.481 26.193 27.740 -0.110 0.000 1.962 126 C HN 0.642 nan 8.230 nan 0.000 0.499 127 T N -0.788 113.809 114.554 0.072 0.000 2.777 127 T HA -0.199 4.152 4.350 0.001 0.000 0.266 127 T C 1.806 176.553 174.700 0.078 0.000 1.040 127 T CA 1.569 63.705 62.100 0.060 0.000 1.141 127 T CB -0.529 68.423 68.868 0.140 0.000 0.868 127 T HN 0.690 nan 8.240 nan 0.000 0.444 128 H N 1.086 120.217 119.070 0.101 0.000 2.321 128 H HA 0.063 4.619 4.556 0.001 0.000 0.300 128 H C 1.062 176.424 175.328 0.056 0.000 1.087 128 H CA 0.745 56.853 56.048 0.100 0.000 1.319 128 H CB -0.508 29.385 29.762 0.218 0.000 1.379 128 H HN 0.242 nan 8.280 nan 0.000 0.501 132 E N 0.973 121.031 120.200 -0.237 0.000 2.368 132 E HA 0.275 4.626 4.350 0.001 0.000 0.188 132 E C 0.770 177.290 176.600 -0.134 0.000 1.061 132 E CA 0.721 56.992 56.400 -0.216 0.000 0.933 132 E CB -0.792 28.720 29.700 -0.313 0.000 1.091 132 E HN 0.616 nan 8.360 nan 0.000 0.458 136 V N 5.905 125.906 119.914 0.146 0.000 2.350 136 V HA 0.580 4.701 4.120 0.001 0.000 0.276 136 V C -0.181 176.160 176.094 0.411 0.000 1.028 136 V CA -0.789 61.676 62.300 0.276 0.000 0.860 136 V CB 0.735 32.651 31.823 0.154 0.000 0.990 136 V HN 0.749 nan 8.190 nan 0.000 0.453 137 Y N 3.816 124.306 120.300 0.318 0.000 2.334 137 Y HA 0.684 5.234 4.550 0.001 0.000 0.328 137 Y C 0.309 176.464 175.900 0.426 0.000 1.130 137 Y CA -0.626 57.695 58.100 0.368 0.000 1.163 137 Y CB 2.061 40.693 38.460 0.286 0.000 1.207 137 Y HN 0.575 nan 8.280 nan 0.000 0.471 138 V N -0.527 119.691 119.914 0.507 0.000 3.147 138 V HA 0.533 4.653 4.120 0.001 0.000 0.306 138 V C -0.937 175.144 176.094 -0.021 0.000 1.209 138 V CA -1.355 61.115 62.300 0.284 0.000 1.023 138 V CB 1.801 33.607 31.823 -0.029 0.000 1.059 138 V HN 0.647 nan 8.190 nan 0.000 0.435 139 E N 2.397 122.399 120.200 -0.330 0.000 2.360 139 E HA 0.493 4.843 4.350 0.001 0.000 0.269 139 E C 1.246 177.585 176.600 -0.437 0.000 1.022 139 E CA 0.604 56.509 56.400 -0.826 0.000 0.887 139 E CB 1.674 31.053 29.700 -0.534 0.000 0.990 139 E HN 1.028 nan 8.360 nan 0.000 0.426 140 K N 3.922 124.087 120.400 -0.390 0.000 2.089 140 K HA -0.273 4.047 4.320 0.001 0.000 0.210 140 K C 2.273 178.761 176.600 -0.187 0.000 1.048 140 K CA 2.887 59.042 56.287 -0.219 0.000 0.926 140 K CB -1.788 30.618 32.500 -0.157 0.000 0.714 140 K HN 0.691 nan 8.250 nan 0.000 0.448 141 K N 0.551 120.833 120.400 -0.198 0.000 2.147 141 K HA 0.063 4.383 4.320 0.001 0.000 0.205 141 K C 2.467 178.952 176.600 -0.191 0.000 1.049 141 K CA 1.563 57.749 56.287 -0.168 0.000 0.936 141 K CB -1.037 31.366 32.500 -0.161 0.000 0.722 141 K HN 0.355 nan 8.250 nan 0.000 0.446 142 V N 0.695 120.463 119.914 -0.242 0.000 2.343 142 V HA -0.194 3.926 4.120 0.001 0.000 0.247 142 V C 3.007 178.944 176.094 -0.262 0.000 1.051 142 V CA 2.085 64.202 62.300 -0.306 0.000 1.036 142 V CB -0.717 30.878 31.823 -0.380 0.000 0.654 142 V HN 0.627 nan 8.190 nan 0.000 0.451 143 L N -0.993 120.112 121.223 -0.197 0.000 2.395 143 L HA 0.120 4.460 4.340 0.001 0.000 0.218 143 L C 2.201 179.037 176.870 -0.056 0.000 1.130 143 L CA 1.838 56.622 54.840 -0.094 0.000 0.826 143 L CB -1.122 40.889 42.059 -0.081 0.000 0.941 143 L HN 0.433 nan 8.230 nan 0.000 0.451 144 E N 0.886 121.034 120.200 -0.087 0.000 2.208 144 E HA 0.063 4.414 4.350 0.001 0.000 0.193 144 E C 1.098 177.659 176.600 -0.064 0.000 0.988 144 E CA 0.425 56.786 56.400 -0.066 0.000 0.828 144 E CB -0.332 29.323 29.700 -0.076 0.000 0.763 144 E HN 0.875 nan 8.360 nan 0.000 0.478 145 D N 2.598 122.943 120.400 -0.092 0.000 2.531 145 D HA -0.054 4.586 4.640 0.001 0.000 0.239 145 D C -1.497 174.767 176.300 -0.060 0.000 1.144 145 D CA -1.016 52.927 54.000 -0.094 0.000 0.869 145 D CB -0.197 40.518 40.800 -0.141 0.000 1.160 145 D HN -0.065 nan 8.370 nan 0.000 0.484 146 P HA -0.166 nan 4.420 nan 0.000 0.219 146 P C 1.677 178.961 177.300 -0.027 0.000 1.146 146 P CA 1.581 64.663 63.100 -0.030 0.000 0.808 146 P CB 0.155 31.836 31.700 -0.031 0.000 0.779 147 A N 0.028 122.819 122.820 -0.049 0.000 1.933 147 A HA -0.051 4.270 4.320 0.001 0.000 0.218 147 A C 2.571 180.131 177.584 -0.040 0.000 1.175 147 A CA 2.361 54.366 52.037 -0.055 0.000 0.628 147 A CB -1.656 17.292 19.000 -0.087 0.000 0.814 147 A HN 0.225 nan 8.150 nan 0.000 0.444 148 I N -1.415 119.139 120.570 -0.028 0.000 2.429 148 I HA 0.371 4.541 4.170 0.001 0.000 0.247 148 I C 2.792 178.991 176.117 0.137 0.000 1.099 148 I CA 1.741 63.075 61.300 0.056 0.000 1.422 148 I CB -1.813 36.223 38.000 0.059 0.000 1.112 148 I HN 0.506 nan 8.210 nan 0.000 0.430 149 A N 0.645 123.510 122.820 0.074 0.000 1.908 149 A HA -0.063 4.257 4.320 0.001 0.000 0.218 149 A C 2.707 180.329 177.584 0.063 0.000 1.181 149 A CA 2.716 54.794 52.037 0.067 0.000 0.627 149 A CB -1.182 17.834 19.000 0.026 0.000 0.818 149 A HN 1.206 nan 8.150 nan 0.000 0.445 150 S N -0.481 115.246 115.700 0.044 0.000 2.428 150 S HA -0.005 4.465 4.470 0.001 0.000 0.230 150 S C 1.062 175.695 174.600 0.055 0.000 1.014 150 S CA 0.831 59.053 58.200 0.037 0.000 0.957 150 S CB -0.273 62.937 63.200 0.017 0.000 0.784 150 S HN 0.439 nan 8.310 nan 0.000 0.499 151 D N 1.633 122.082 120.400 0.080 0.000 2.349 151 D HA 0.419 5.059 4.640 0.001 0.000 0.266 151 D C 1.205 177.586 176.300 0.135 0.000 1.293 151 D CA 0.686 54.750 54.000 0.107 0.000 0.926 151 D CB 0.798 41.676 40.800 0.130 0.000 1.090 151 D HN 0.442 nan 8.370 nan 0.000 0.502 152 E N 2.624 122.880 120.200 0.093 0.000 2.107 152 E HA -0.122 4.228 4.350 0.001 0.000 0.191 152 E C 2.160 178.813 176.600 0.088 0.000 0.982 152 E CA 1.452 57.899 56.400 0.077 0.000 0.809 152 E CB -1.018 28.711 29.700 0.049 0.000 0.756 152 E HN 0.628 nan 8.360 nan 0.000 0.459 153 S N -0.529 115.234 115.700 0.105 0.000 2.382 153 S HA 0.056 4.526 4.470 0.001 0.000 0.228 153 S C 1.772 176.467 174.600 0.159 0.000 1.027 153 S CA 1.423 59.689 58.200 0.110 0.000 0.991 153 S CB -0.413 62.851 63.200 0.106 0.000 0.823 153 S HN 0.461 nan 8.310 nan 0.000 0.469 154 F N 2.680 122.657 119.950 0.046 0.000 2.811 154 F HA 0.304 4.831 4.527 0.000 0.000 0.301 154 F C 2.021 177.864 175.800 0.072 0.000 1.151 154 F CA 0.133 58.172 58.000 0.065 0.000 1.412 154 F CB -0.388 38.671 39.000 0.099 0.000 1.113 154 F HN 0.165 nan 8.300 nan 0.000 0.579 155 G N 0.084 108.903 108.800 0.031 0.000 2.448 155 G HA2 -0.223 3.737 3.960 0.001 0.000 0.219 155 G HA3 -0.223 3.737 3.960 0.001 0.000 0.219 155 G C 1.814 176.653 174.900 -0.102 0.000 1.127 155 G CA 0.737 45.822 45.100 -0.025 0.000 0.766 155 G HN 0.498 nan 8.290 nan 0.000 0.552 156 A N 0.046 122.790 122.820 -0.126 0.000 1.872 156 A HA 0.181 4.501 4.320 0.001 0.000 0.214 156 A C 2.579 180.020 177.584 -0.238 0.000 1.187 156 A CA 1.601 53.555 52.037 -0.139 0.000 0.614 156 A CB -0.486 18.454 19.000 -0.100 0.000 0.826 156 A HN 0.213 nan 8.150 nan 0.000 0.442 157 V N 0.471 120.144 119.914 -0.402 0.000 2.307 157 V HA -0.186 3.934 4.120 0.001 0.000 0.245 157 V C 3.170 178.892 176.094 -0.620 0.000 1.045 157 V CA 2.563 64.498 62.300 -0.609 0.000 1.024 157 V CB -1.241 30.116 31.823 -0.777 0.000 0.651 157 V HN 0.696 nan 8.190 nan 0.000 0.449 158 K N 0.593 120.655 120.400 -0.564 0.000 2.127 158 K HA -0.298 4.022 4.320 0.001 0.000 0.208 158 K C 2.255 178.917 176.600 0.104 0.000 1.047 158 K CA 2.588 58.871 56.287 -0.007 0.000 0.927 158 K CB -1.307 31.201 32.500 0.013 0.000 0.716 158 K HN 0.644 nan 8.250 nan 0.000 0.450 159 K N 0.539 120.912 120.400 -0.045 0.000 2.296 159 K HA -0.003 4.317 4.320 0.001 0.000 0.200 159 K C 2.327 178.902 176.600 -0.042 0.000 1.048 159 K CA 1.391 57.664 56.287 -0.024 0.000 0.966 159 K CB -0.304 32.169 32.500 -0.046 0.000 0.754 159 K HN 0.408 nan 8.250 nan 0.000 0.466 160 K N -0.413 119.908 120.400 -0.131 0.000 2.426 160 K HA 0.295 4.615 4.320 0.001 0.000 0.193 160 K C -0.040 176.470 176.600 -0.151 0.000 1.028 160 K CA -0.331 55.856 56.287 -0.166 0.000 1.047 160 K CB -0.519 31.835 32.500 -0.243 0.000 0.821 160 K HN 0.537 nan 8.250 nan 0.000 0.513 161 F N -0.028 119.871 119.950 -0.084 0.000 2.459 161 F HA 0.169 4.697 4.527 0.000 0.000 0.346 161 F C 1.092 176.827 175.800 -0.108 0.000 1.128 161 F CA -1.089 56.874 58.000 -0.061 0.000 1.268 161 F CB 0.356 39.358 39.000 0.003 0.000 1.161 161 F HN -0.016 nan 8.300 nan 0.000 0.583 162 C N 5.114 124.424 119.300 0.016 0.000 2.200 162 C HA 0.460 4.921 4.460 0.001 0.000 0.328 162 C C 0.517 175.416 174.990 -0.153 0.000 1.148 162 C CA -0.540 58.321 59.018 -0.262 0.000 1.624 162 C CB -1.924 25.341 27.740 -0.792 0.000 2.167 162 C HN 0.918 nan 8.230 nan 0.000 0.484 163 T N 2.908 117.462 114.554 0.001 0.000 2.788 163 T HA 0.706 5.056 4.350 0.001 0.000 0.287 163 T C -0.547 174.279 174.700 0.209 0.000 1.007 163 T CA -0.292 61.849 62.100 0.068 0.000 1.005 163 T CB 1.112 69.971 68.868 -0.015 0.000 1.012 163 T HN 1.005 nan 8.240 nan 0.000 0.530 164 F N -3.404 116.591 119.950 0.076 0.000 2.654 164 F HA 0.790 5.317 4.527 0.001 0.000 0.308 164 F C -0.564 175.276 175.800 0.065 0.000 1.108 164 F CA -1.611 56.443 58.000 0.090 0.000 0.957 164 F CB 0.778 39.867 39.000 0.149 0.000 1.309 164 F HN 0.850 nan 8.300 nan 0.000 0.446 165 R N 0.865 121.417 120.500 0.087 0.000 2.229 165 R HA 0.672 5.012 4.340 0.001 0.000 0.332 165 R C 0.568 176.956 176.300 0.146 0.000 0.989 165 R CA 0.090 56.191 56.100 0.001 0.000 0.842 165 R CB -0.277 30.039 30.300 0.026 0.000 1.119 165 R HN 1.309 nan 8.270 nan 0.000 0.456 166 E N 0.982 121.239 120.200 0.094 0.000 2.095 166 E HA -0.327 4.023 4.350 0.001 0.000 0.212 166 E C 1.919 178.617 176.600 0.164 0.000 1.044 166 E CA 2.705 59.245 56.400 0.234 0.000 0.857 166 E CB -1.107 28.717 29.700 0.207 0.000 0.764 166 E HN 1.020 nan 8.360 nan 0.000 0.462 167 D N -2.577 117.883 120.400 0.100 0.000 2.333 167 D HA 0.309 4.949 4.640 0.001 0.000 0.208 167 D C 1.904 178.235 176.300 0.052 0.000 0.984 167 D CA 1.728 55.769 54.000 0.067 0.000 0.873 167 D CB -0.560 40.271 40.800 0.052 0.000 0.935 167 D HN 0.932 nan 8.370 nan 0.000 0.521 168 Y N -0.024 120.314 120.300 0.064 0.000 2.559 168 Y HA 0.365 4.915 4.550 0.001 0.000 0.279 168 Y C 0.704 176.639 175.900 0.058 0.000 1.117 168 Y CA 0.147 58.277 58.100 0.051 0.000 1.263 168 Y CB 0.269 38.756 38.460 0.045 0.000 1.230 168 Y HN 0.168 nan 8.280 nan 0.000 0.528 169 D N 1.236 121.697 120.400 0.101 0.000 2.168 169 D HA 0.463 5.104 4.640 0.001 0.000 0.246 169 D C -1.086 175.235 176.300 0.035 0.000 1.050 169 D CA 0.452 54.513 54.000 0.101 0.000 0.857 169 D CB 1.333 42.251 40.800 0.198 0.000 1.169 169 D HN 0.553 nan 8.370 nan 0.000 0.453 170 D N -0.003 120.379 120.400 -0.030 0.000 2.427 170 D HA 0.510 5.150 4.640 0.001 0.000 0.226 170 D C 0.839 177.042 176.300 -0.162 0.000 1.076 170 D CA -0.553 53.373 54.000 -0.124 0.000 0.849 170 D CB 0.469 41.206 40.800 -0.104 0.000 1.052 170 D HN 0.406 nan 8.370 nan 0.000 0.515 171 I N 0.123 120.504 120.570 -0.314 0.000 3.956 171 I HA 0.197 4.368 4.170 0.001 0.000 0.333 171 I C 2.369 178.292 176.117 -0.324 0.000 1.302 171 I CA 0.701 61.800 61.300 -0.336 0.000 1.122 171 I CB -0.867 36.809 38.000 -0.541 0.000 1.013 171 I HN 0.493 nan 8.210 nan 0.000 0.405 172 S N 1.405 116.882 115.700 -0.372 0.000 2.400 172 S HA -0.269 4.201 4.470 0.001 0.000 0.234 172 S C 1.969 176.608 174.600 0.064 0.000 1.049 172 S CA 2.210 60.274 58.200 -0.227 0.000 1.039 172 S CB -0.689 62.386 63.200 -0.209 0.000 0.856 172 S HN 1.131 nan 8.310 nan 0.000 0.465 173 N N -0.123 118.569 118.700 -0.014 0.000 2.204 173 N HA 0.244 4.984 4.740 0.001 0.000 0.219 173 N C 1.210 176.717 175.510 -0.006 0.000 1.151 173 N CA -0.108 52.948 53.050 0.009 0.000 0.867 173 N CB -0.178 38.305 38.487 -0.007 0.000 1.043 173 N HN 0.541 nan 8.380 nan 0.000 0.516 174 Q N -0.651 119.119 119.800 -0.051 0.000 2.392 174 Q HA 0.353 4.693 4.340 0.001 0.000 0.219 174 Q C 0.778 176.658 176.000 -0.200 0.000 0.895 174 Q CA 0.518 56.252 55.803 -0.115 0.000 0.929 174 Q CB 0.640 29.279 28.738 -0.165 0.000 1.077 174 Q HN 0.709 nan 8.270 nan 0.000 0.532 175 I N 0.928 121.413 120.570 -0.141 0.000 2.342 175 I HA 0.120 4.290 4.170 0.001 0.000 0.291 175 I C 0.385 176.502 176.117 -0.000 0.000 1.010 175 I CA -0.393 60.840 61.300 -0.113 0.000 1.308 175 I CB 0.548 38.548 38.000 -0.001 0.000 1.400 175 I HN -0.002 nan 8.210 nan 0.000 0.488 176 D N 3.374 123.815 120.400 0.068 0.000 2.277 176 D HA 0.161 4.802 4.640 0.001 0.000 0.209 176 D C -0.139 176.388 176.300 0.378 0.000 0.970 176 D CA 1.528 55.649 54.000 0.201 0.000 0.874 176 D CB 0.851 41.757 40.800 0.177 0.000 0.982 176 D HN 0.640 nan 8.370 nan 0.000 0.504 177 F N 0.502 120.521 119.950 0.114 0.000 2.641 177 F HA 0.466 4.994 4.527 0.001 0.000 0.308 177 F C -2.114 173.731 175.800 0.075 0.000 1.105 177 F CA -1.161 56.938 58.000 0.164 0.000 0.964 177 F CB 1.198 40.380 39.000 0.303 0.000 1.294 177 F HN -0.341 nan 8.300 nan 0.000 0.442 178 I N 5.756 126.151 120.570 -0.292 0.000 2.474 178 I HA 0.509 4.679 4.170 0.001 0.000 0.294 178 I C -0.892 174.944 176.117 -0.468 0.000 1.005 178 I CA -0.708 60.404 61.300 -0.313 0.000 1.113 178 I CB 2.028 39.951 38.000 -0.129 0.000 1.289 178 I HN 0.462 nan 8.210 nan 0.000 0.436 179 I N 4.803 125.200 120.570 -0.288 0.000 2.436 179 I HA 0.385 4.556 4.170 0.001 0.000 0.289 179 I C -0.874 175.309 176.117 0.110 0.000 1.010 179 I CA -0.475 60.773 61.300 -0.086 0.000 1.098 179 I CB 1.834 39.818 38.000 -0.027 0.000 1.266 179 I HN 0.512 nan 8.210 nan 0.000 0.434 180 C N 6.949 126.367 119.300 0.196 0.000 2.303 180 C HA 0.576 5.036 4.460 0.001 0.000 0.326 180 C C 0.103 175.254 174.990 0.269 0.000 1.285 180 C CA -0.626 58.522 59.018 0.217 0.000 1.675 180 C CB 0.553 28.410 27.740 0.195 0.000 2.289 180 C HN 0.549 nan 8.230 nan 0.000 0.512 181 L N 3.957 125.292 121.223 0.187 0.000 2.287 181 L HA 0.718 5.058 4.340 0.001 0.000 0.287 181 L C 0.642 177.560 176.870 0.081 0.000 1.022 181 L CA 0.441 55.352 54.840 0.119 0.000 0.814 181 L CB 0.987 43.059 42.059 0.021 0.000 1.217 181 L HN 1.054 nan 8.230 nan 0.000 0.420 182 G N 2.017 110.876 108.800 0.098 0.000 2.705 182 G HA2 -0.001 3.959 3.960 0.001 0.000 0.686 182 G HA3 -0.001 3.959 3.960 0.001 0.000 0.686 182 G C 0.071 175.038 174.900 0.112 0.000 1.285 182 G CA -0.551 44.596 45.100 0.079 0.000 0.800 182 G HN 0.935 nan 8.290 nan 0.000 0.611 183 G N -0.134 108.728 108.800 0.103 0.000 2.514 183 G HA2 0.742 4.702 3.960 0.001 0.000 0.245 183 G HA3 0.742 4.702 3.960 0.001 0.000 0.245 183 G C 1.021 175.966 174.900 0.076 0.000 1.488 183 G CA 2.215 47.375 45.100 0.100 0.000 1.063 183 G HN 2.701 nan 8.290 nan 0.000 0.557 184 D N -2.361 118.077 120.400 0.065 0.000 3.639 184 D HA -0.063 4.577 4.640 0.001 0.000 0.162 184 D C 1.777 178.121 176.300 0.074 0.000 1.054 184 D CA 1.866 55.899 54.000 0.055 0.000 1.085 184 D CB -1.530 39.289 40.800 0.032 0.000 0.547 184 D HN 1.677 nan 8.370 nan 0.000 0.595 185 G N -0.718 108.123 108.800 0.069 0.000 3.234 185 G HA2 0.353 4.314 3.960 0.001 0.000 0.221 185 G HA3 0.353 4.314 3.960 0.001 0.000 0.221 185 G C 1.512 176.497 174.900 0.143 0.000 1.229 185 G CA 2.177 47.336 45.100 0.098 0.000 0.909 185 G HN 1.626 nan 8.290 nan 0.000 0.510 186 T N -1.160 113.478 114.554 0.139 0.000 2.812 186 T HA -0.040 4.311 4.350 0.001 0.000 0.264 186 T C 2.250 177.087 174.700 0.228 0.000 1.042 186 T CA 0.579 62.792 62.100 0.188 0.000 1.140 186 T CB -0.178 68.784 68.868 0.155 0.000 0.870 186 T HN 0.082 nan 8.240 nan 0.000 0.445 187 L N 0.546 121.875 121.223 0.176 0.000 2.141 187 L HA 0.194 4.534 4.340 0.001 0.000 0.209 187 L C 2.654 179.621 176.870 0.162 0.000 1.094 187 L CA 0.993 55.928 54.840 0.159 0.000 0.763 187 L CB -0.617 41.521 42.059 0.132 0.000 0.908 187 L HN 0.247 nan 8.230 nan 0.000 0.437 188 L N -2.173 119.150 121.223 0.167 0.000 2.056 188 L HA -0.253 4.087 4.340 0.001 0.000 0.207 188 L C 2.539 179.526 176.870 0.195 0.000 1.078 188 L CA 1.294 56.233 54.840 0.165 0.000 0.749 188 L CB -0.614 41.537 42.059 0.153 0.000 0.901 188 L HN 0.253 nan 8.230 nan 0.000 0.433 189 Y N 0.640 121.006 120.300 0.109 0.000 2.200 189 Y HA -0.226 4.324 4.550 0.000 0.000 0.290 189 Y C 2.464 178.456 175.900 0.153 0.000 1.137 189 Y CA 1.114 59.284 58.100 0.117 0.000 1.163 189 Y CB -0.290 38.234 38.460 0.107 0.000 0.988 189 Y HN 0.099 nan 8.280 nan 0.000 0.518 190 A N -0.926 121.984 122.820 0.149 0.000 1.877 190 A HA -0.219 4.102 4.320 0.001 0.000 0.216 190 A C 2.520 180.227 177.584 0.204 0.000 1.186 190 A CA 2.013 54.153 52.037 0.172 0.000 0.620 190 A CB -1.501 17.613 19.000 0.189 0.000 0.822 190 A HN 0.498 nan 8.150 nan 0.000 0.443 191 S N 0.351 116.141 115.700 0.150 0.000 2.370 191 S HA -0.197 4.274 4.470 0.001 0.000 0.226 191 S C 2.275 176.926 174.600 0.084 0.000 1.033 191 S CA 2.362 60.646 58.200 0.140 0.000 1.011 191 S CB -0.593 62.682 63.200 0.126 0.000 0.852 191 S HN 0.898 nan 8.310 nan 0.000 0.457 192 S N 1.244 116.954 115.700 0.016 0.000 2.402 192 S HA 0.067 4.538 4.470 0.001 0.000 0.229 192 S C 1.847 176.346 174.600 -0.168 0.000 1.021 192 S CA 1.048 59.224 58.200 -0.040 0.000 0.974 192 S CB -0.719 62.473 63.200 -0.013 0.000 0.800 192 S HN 0.572 nan 8.310 nan 0.000 0.484 193 L N -0.826 120.213 121.223 -0.306 0.000 2.240 193 L HA 0.243 4.584 4.340 0.001 0.000 0.211 193 L C -0.013 176.349 176.870 -0.846 0.000 1.106 193 L CA 0.599 55.077 54.840 -0.603 0.000 0.793 193 L CB -0.239 41.344 42.059 -0.793 0.000 0.927 193 L HN 0.253 nan 8.230 nan 0.000 0.446 194 F N -0.219 119.644 119.950 -0.145 0.000 2.363 194 F HA 0.272 4.799 4.527 0.001 0.000 0.366 194 F C 1.041 176.767 175.800 -0.123 0.000 1.083 194 F CA -0.575 57.342 58.000 -0.139 0.000 1.176 194 F CB 0.735 39.663 39.000 -0.121 0.000 1.432 194 F HN -0.135 nan 8.300 nan 0.000 0.482 195 Q N 1.168 120.926 119.800 -0.070 0.000 2.403 195 Q HA 0.215 4.555 4.340 0.001 0.000 0.203 195 Q C 1.167 177.082 176.000 -0.141 0.000 0.932 195 Q CA 0.211 55.975 55.803 -0.064 0.000 0.945 195 Q CB 0.827 29.516 28.738 -0.082 0.000 1.045 195 Q HN 0.814 nan 8.270 nan 0.000 0.511 196 G N -0.019 108.604 108.800 -0.294 0.000 3.247 196 G HA2 0.195 4.155 3.960 0.001 0.000 0.163 196 G HA3 0.195 4.155 3.960 0.001 0.000 0.163 196 G C -0.662 173.680 174.900 -0.929 0.000 1.206 196 G CA -0.328 44.262 45.100 -0.850 0.000 0.918 196 G HN 0.104 nan 8.290 nan 0.000 0.625 197 S N -0.865 114.352 115.700 -0.806 0.000 2.549 197 S HA 0.317 4.787 4.470 0.001 0.000 0.286 197 S C -0.072 174.473 174.600 -0.093 0.000 1.314 197 S CA -0.411 57.643 58.200 -0.243 0.000 1.062 197 S CB 0.206 63.365 63.200 -0.068 0.000 0.865 197 S HN 0.450 nan 8.310 nan 0.000 0.498 198 V N 8.280 128.160 119.914 -0.057 0.000 2.398 198 V HA 0.397 4.518 4.120 0.001 0.000 0.286 198 V C -2.035 173.917 176.094 -0.235 0.000 1.026 198 V CA -1.833 60.365 62.300 -0.169 0.000 0.868 198 V CB 1.108 32.885 31.823 -0.077 0.000 0.982 198 V HN 0.763 nan 8.190 nan 0.000 0.443 199 P HA 0.256 nan 4.420 nan 0.000 0.272 199 P C -2.719 174.510 177.300 -0.118 0.000 1.230 199 P CA -1.413 61.552 63.100 -0.225 0.000 0.788 199 P CB -0.242 31.297 31.700 -0.270 0.000 0.949 200 P HA 0.031 nan 4.420 nan 0.000 0.268 200 P C -0.460 176.959 177.300 0.198 0.000 1.204 200 P CA 0.333 63.487 63.100 0.091 0.000 0.768 200 P CB 0.288 32.028 31.700 0.068 0.000 0.842 204 F N 3.473 123.587 119.950 0.274 0.000 2.450 204 F HA 0.605 5.133 4.527 0.000 0.000 0.332 204 F C 1.065 177.000 175.800 0.224 0.000 1.093 204 F CA -0.034 58.133 58.000 0.280 0.000 1.003 204 F CB 1.653 40.810 39.000 0.261 0.000 1.151 204 F HN 0.716 nan 8.300 nan 0.000 0.474 205 H N 2.734 122.022 119.070 0.363 0.000 2.492 205 H HA 0.563 5.119 4.556 0.000 0.000 0.345 205 H C -0.903 174.549 175.328 0.207 0.000 1.136 205 H CA -0.819 55.360 56.048 0.217 0.000 1.202 205 H CB 1.886 31.736 29.762 0.146 0.000 1.524 205 H HN 0.701 nan 8.280 nan 0.000 0.506 206 L N 2.371 123.684 121.223 0.149 0.000 2.641 206 L HA 0.259 4.599 4.340 0.001 0.000 0.207 206 L C 2.277 179.219 176.870 0.119 0.000 1.049 206 L CA 0.752 55.627 54.840 0.057 0.000 0.866 206 L CB -0.221 41.817 42.059 -0.035 0.000 1.264 206 L HN 0.813 nan 8.230 nan 0.000 0.483 207 G N -0.332 108.540 108.800 0.121 0.000 2.561 207 G HA2 0.239 4.199 3.960 0.001 0.000 0.208 207 G HA3 0.239 4.199 3.960 0.001 0.000 0.208 207 G C 0.557 175.538 174.900 0.135 0.000 1.510 207 G CA 0.669 45.828 45.100 0.098 0.000 0.941 207 G HN 0.374 nan 8.290 nan 0.000 0.478 208 S N -1.444 114.314 115.700 0.096 0.000 2.651 208 S HA 0.657 5.127 4.470 0.001 0.000 0.291 208 S C 1.487 176.070 174.600 -0.030 0.000 1.141 208 S CA 0.107 58.329 58.200 0.037 0.000 1.027 208 S CB 0.961 64.162 63.200 0.001 0.000 1.043 208 S HN 1.430 nan 8.310 nan 0.000 0.530 209 L N 1.443 122.538 121.223 -0.213 0.000 2.043 209 L HA 0.359 4.700 4.340 0.001 0.000 0.212 209 L C 2.088 178.830 176.870 -0.214 0.000 1.075 209 L CA 2.486 57.052 54.840 -0.458 0.000 0.752 209 L CB -2.176 39.659 42.059 -0.374 0.000 0.891 209 L HN 2.463 nan 8.230 nan 0.000 0.432 210 G N -3.429 105.303 108.800 -0.113 0.000 2.641 210 G HA2 -0.006 3.954 3.960 0.001 0.000 0.254 210 G HA3 -0.006 3.954 3.960 0.001 0.000 0.254 210 G C 0.437 175.294 174.900 -0.072 0.000 1.315 210 G CA 1.411 46.476 45.100 -0.057 0.000 0.907 210 G HN 1.994 nan 8.290 nan 0.000 0.572 211 F N -1.219 118.715 119.950 -0.028 0.000 2.752 211 F HA 0.638 5.165 4.527 0.001 0.000 0.310 211 F C 2.185 178.006 175.800 0.035 0.000 1.097 211 F CA 1.068 59.055 58.000 -0.023 0.000 1.238 211 F CB -0.040 38.955 39.000 -0.009 0.000 1.061 211 F HN 0.455 nan 8.300 nan 0.000 0.591 212 L N 0.471 121.727 121.223 0.056 0.000 2.858 212 L HA 0.194 4.534 4.340 0.001 0.000 0.251 212 L C 0.769 177.706 176.870 0.111 0.000 1.149 212 L CA 0.849 55.741 54.840 0.086 0.000 0.955 212 L CB 0.473 42.590 42.059 0.096 0.000 1.289 212 L HN 0.362 nan 8.230 nan 0.000 0.542 213 T N -3.131 111.490 114.554 0.111 0.000 3.331 213 T HA 0.314 4.664 4.350 0.001 0.000 0.381 213 T C -1.959 172.855 174.700 0.190 0.000 1.656 213 T CA -1.544 60.668 62.100 0.187 0.000 1.453 213 T CB 0.912 69.919 68.868 0.232 0.000 1.066 213 T HN -0.129 nan 8.240 nan 0.000 0.655 214 P HA 0.120 nan 4.420 nan 0.000 0.227 214 P C 0.034 177.327 177.300 -0.012 0.000 1.161 214 P CA -0.028 63.047 63.100 -0.042 0.000 0.788 214 P CB 0.010 31.571 31.700 -0.233 0.000 0.822 215 F N 0.521 120.505 119.950 0.057 0.000 2.412 215 F HA 0.274 4.801 4.527 0.001 0.000 0.348 215 F C 1.496 177.327 175.800 0.050 0.000 1.102 215 F CA -0.336 57.617 58.000 -0.078 0.000 1.196 215 F CB 0.641 39.238 39.000 -0.673 0.000 1.144 215 F HN -0.217 nan 8.300 nan 0.000 0.541 216 S N 2.852 118.704 115.700 0.254 0.000 2.562 216 S HA 0.189 4.659 4.470 0.001 0.000 0.275 216 S C 0.748 175.599 174.600 0.418 0.000 1.281 216 S CA -0.566 57.675 58.200 0.068 0.000 1.045 216 S CB 0.291 63.570 63.200 0.132 0.000 0.962 216 S HN 0.565 nan 8.310 nan 0.000 0.503 217 F N 2.979 123.046 119.950 0.195 0.000 2.604 217 F HA 0.109 4.636 4.527 0.001 0.000 0.298 217 F C 1.199 177.112 175.800 0.188 0.000 1.131 217 F CA 0.405 58.490 58.000 0.142 0.000 1.457 217 F CB -0.029 38.893 39.000 -0.130 0.000 1.095 217 F HN 0.512 nan 8.300 nan 0.000 0.574 218 E N 1.253 121.562 120.200 0.182 0.000 2.366 218 E HA -0.062 4.288 4.350 0.001 0.000 0.266 218 E C 0.651 177.298 176.600 0.078 0.000 1.015 218 E CA 0.091 56.561 56.400 0.117 0.000 0.906 218 E CB -0.062 29.705 29.700 0.113 0.000 0.979 218 E HN 0.448 nan 8.360 nan 0.000 0.443 219 N N 1.308 120.011 118.700 0.003 0.000 2.740 219 N HA -0.277 4.463 4.740 0.001 0.000 0.248 219 N C 0.645 176.088 175.510 -0.111 0.000 1.062 219 N CA 0.448 53.452 53.050 -0.077 0.000 0.704 219 N CB -1.117 37.359 38.487 -0.019 0.000 0.968 219 N HN 0.635 nan 8.380 nan 0.000 0.547 220 F N -0.215 119.541 119.950 -0.322 0.000 2.186 220 F HA -0.117 4.410 4.527 0.001 0.000 0.299 220 F C 2.167 177.796 175.800 -0.283 0.000 1.090 220 F CA 1.212 59.002 58.000 -0.350 0.000 1.307 220 F CB -0.612 37.742 39.000 -1.077 0.000 1.019 220 F HN 0.105 nan 8.300 nan 0.000 0.489 221 Q N 1.190 120.184 119.800 -1.345 0.000 2.029 221 Q HA -0.232 4.108 4.340 0.001 0.000 0.209 221 Q C 2.559 178.306 176.000 -0.422 0.000 0.999 221 Q CA 2.446 57.532 55.803 -1.196 0.000 0.857 221 Q CB -1.096 26.966 28.738 -1.126 0.000 0.926 221 Q HN 0.539 nan 8.270 nan 0.000 0.415 222 S N -0.389 115.148 115.700 -0.272 0.000 2.383 222 S HA -0.193 4.278 4.470 0.001 0.000 0.227 222 S C 1.910 176.499 174.600 -0.019 0.000 1.026 222 S CA 1.166 59.306 58.200 -0.100 0.000 0.981 222 S CB -0.072 63.084 63.200 -0.073 0.000 0.818 222 S HN 0.379 nan 8.310 nan 0.000 0.472 223 Q N 0.032 119.841 119.800 0.015 0.000 2.079 223 Q HA -0.065 4.275 4.340 0.001 0.000 0.200 223 Q C 2.296 178.338 176.000 0.071 0.000 0.974 223 Q CA 1.730 57.591 55.803 0.096 0.000 0.840 223 Q CB -0.260 28.590 28.738 0.186 0.000 0.898 223 Q HN 0.462 nan 8.270 nan 0.000 0.430 224 V N 0.455 120.431 119.914 0.104 0.000 2.358 224 V HA -0.239 3.882 4.120 0.001 0.000 0.246 224 V C 2.203 178.348 176.094 0.087 0.000 1.047 224 V CA 2.091 64.488 62.300 0.163 0.000 1.035 224 V CB -0.835 31.171 31.823 0.305 0.000 0.658 224 V HN 0.411 nan 8.190 nan 0.000 0.452 225 T N -0.503 114.091 114.554 0.067 0.000 2.720 225 T HA -0.295 4.056 4.350 0.001 0.000 0.268 225 T C 1.957 176.665 174.700 0.013 0.000 1.037 225 T CA 1.848 63.967 62.100 0.031 0.000 1.144 225 T CB -0.263 68.620 68.868 0.025 0.000 0.864 225 T HN 0.529 nan 8.240 nan 0.000 0.444 226 Q N -0.018 119.802 119.800 0.033 0.000 2.167 226 Q HA 0.024 4.364 4.340 0.001 0.000 0.202 226 Q C 2.698 178.736 176.000 0.063 0.000 0.970 226 Q CA 1.486 57.320 55.803 0.050 0.000 0.855 226 Q CB -0.416 28.366 28.738 0.073 0.000 0.911 226 Q HN 0.610 nan 8.270 nan 0.000 0.438 227 V N 0.055 119.999 119.914 0.049 0.000 2.453 227 V HA -0.188 3.933 4.120 0.001 0.000 0.247 227 V C 1.975 178.106 176.094 0.061 0.000 1.048 227 V CA 1.707 64.038 62.300 0.052 0.000 1.049 227 V CB -0.411 31.415 31.823 0.005 0.000 0.672 227 V HN 0.185 nan 8.190 nan 0.000 0.457 228 I N 0.764 121.278 120.570 -0.092 0.000 2.193 228 I HA 0.080 4.250 4.170 0.001 0.000 0.240 228 I C 1.859 177.893 176.117 -0.139 0.000 1.084 228 I CA 1.015 62.150 61.300 -0.275 0.000 1.365 228 I CB -0.375 37.412 38.000 -0.355 0.000 1.064 228 I HN 0.549 nan 8.210 nan 0.000 0.410 233 A N 0.485 123.342 122.820 0.061 0.000 2.407 233 A HA 0.704 5.024 4.320 0.001 0.000 0.248 233 A C 0.451 178.066 177.584 0.052 0.000 1.082 233 A CA 0.362 52.425 52.037 0.042 0.000 0.785 233 A CB 0.024 19.048 19.000 0.039 0.000 1.020 233 A HN 2.357 nan 8.150 nan 0.000 0.489 234 V N -0.381 119.553 119.914 0.033 0.000 3.049 234 V HA 0.814 4.934 4.120 0.001 0.000 0.309 234 V C -0.700 175.414 176.094 0.034 0.000 1.148 234 V CA -0.812 61.510 62.300 0.036 0.000 0.990 234 V CB 1.534 33.363 31.823 0.009 0.000 1.039 234 V HN 0.785 nan 8.190 nan 0.000 0.430 235 V N 3.455 123.394 119.914 0.041 0.000 2.448 235 V HA 0.477 4.597 4.120 0.001 0.000 0.295 235 V C -0.053 176.058 176.094 0.029 0.000 1.025 235 V CA -0.522 61.800 62.300 0.037 0.000 0.859 235 V CB 1.471 33.316 31.823 0.037 0.000 0.988 235 V HN 0.818 nan 8.190 nan 0.000 0.431 236 L N 5.603 126.839 121.223 0.021 0.000 2.358 236 L HA 0.431 4.772 4.340 0.001 0.000 0.274 236 L C 0.622 177.506 176.870 0.024 0.000 1.136 236 L CA -0.305 54.547 54.840 0.020 0.000 0.970 236 L CB 0.027 42.094 42.059 0.013 0.000 1.314 236 L HN 0.609 nan 8.230 nan 0.000 0.427 237 R N 1.885 122.403 120.500 0.031 0.000 2.345 237 R HA 0.099 4.439 4.340 0.001 0.000 0.331 237 R C 0.690 177.016 176.300 0.043 0.000 1.067 237 R CA -0.203 55.917 56.100 0.033 0.000 0.962 237 R CB 0.317 30.644 30.300 0.044 0.000 0.987 237 R HN 0.601 nan 8.270 nan 0.000 0.451 238 S N 3.788 119.509 115.700 0.036 0.000 2.576 238 S HA 0.165 4.636 4.470 0.001 0.000 0.272 238 S C 0.254 174.891 174.600 0.062 0.000 1.352 238 S CA -0.358 57.869 58.200 0.045 0.000 1.021 238 S CB 1.260 64.480 63.200 0.032 0.000 0.887 238 S HN 0.563 nan 8.310 nan 0.000 0.542 239 R N 0.478 121.024 120.500 0.076 0.000 2.888 239 R HA 0.602 4.942 4.340 0.001 0.000 0.266 239 R C -1.050 175.307 176.300 0.095 0.000 1.020 239 R CA -0.924 55.234 56.100 0.096 0.000 0.963 239 R CB 1.279 31.650 30.300 0.118 0.000 1.197 239 R HN 0.605 nan 8.270 nan 0.000 0.481 240 L N 1.422 122.712 121.223 0.112 0.000 2.325 240 L HA 0.489 4.829 4.340 0.001 0.000 0.278 240 L C 0.391 177.342 176.870 0.135 0.000 1.023 240 L CA -0.740 54.167 54.840 0.113 0.000 0.811 240 L CB 1.371 43.502 42.059 0.119 0.000 1.249 240 L HN 0.612 nan 8.230 nan 0.000 0.431 241 K N 2.850 123.321 120.400 0.118 0.000 2.262 241 K HA 0.623 4.943 4.320 0.001 0.000 0.282 241 K C -0.730 175.957 176.600 0.144 0.000 1.066 241 K CA -0.440 55.920 56.287 0.122 0.000 0.901 241 K CB 0.951 33.502 32.500 0.086 0.000 1.089 241 K HN 0.393 nan 8.250 nan 0.000 0.476 242 V N 1.514 121.546 119.914 0.197 0.000 2.417 242 V HA 0.841 4.961 4.120 0.001 0.000 0.291 242 V C 0.461 176.698 176.094 0.239 0.000 1.024 242 V CA -0.961 61.498 62.300 0.265 0.000 0.861 242 V CB 1.140 33.221 31.823 0.430 0.000 0.985 242 V HN 0.986 nan 8.190 nan 0.000 0.436 243 R N 3.406 124.018 120.500 0.186 0.000 2.337 243 R HA 0.765 5.105 4.340 0.001 0.000 0.319 243 R C -1.024 175.374 176.300 0.162 0.000 0.954 243 R CA -0.481 55.695 56.100 0.126 0.000 0.840 243 R CB 1.411 31.749 30.300 0.063 0.000 1.164 243 R HN 0.622 nan 8.270 nan 0.000 0.472 244 V N 3.201 123.233 119.914 0.197 0.000 2.350 244 V HA 0.483 4.603 4.120 0.001 0.000 0.276 244 V C -0.183 175.976 176.094 0.109 0.000 1.028 244 V CA -0.963 61.457 62.300 0.199 0.000 0.860 244 V CB 1.598 33.616 31.823 0.325 0.000 0.990 244 V HN 0.629 nan 8.190 nan 0.000 0.453 245 V N 5.006 124.963 119.914 0.072 0.000 2.384 245 V HA 0.840 4.960 4.120 0.001 0.000 0.287 245 V C 0.344 176.457 176.094 0.031 0.000 1.020 245 V CA -0.346 61.977 62.300 0.038 0.000 0.850 245 V CB 1.093 32.928 31.823 0.019 0.000 0.987 245 V HN 1.004 nan 8.190 nan 0.000 0.436 280 Y N 0.800 121.033 120.300 -0.113 0.000 2.442 280 Y HA 0.406 4.956 4.550 0.000 0.000 0.344 280 Y C -0.360 175.539 175.900 -0.001 0.000 0.976 280 Y CA -1.051 56.967 58.100 -0.137 0.000 1.040 280 Y CB 1.922 40.143 38.460 -0.399 0.000 1.228 280 Y HN 0.307 nan 8.280 nan 0.000 0.451 281 Q N 3.295 123.195 119.800 0.166 0.000 2.314 281 Q HA 0.507 4.847 4.340 0.001 0.000 0.259 281 Q C -0.639 175.470 176.000 0.182 0.000 0.951 281 Q CA -0.724 55.176 55.803 0.162 0.000 0.909 281 Q CB 2.375 31.192 28.738 0.132 0.000 1.236 281 Q HN 0.653 nan 8.270 nan 0.000 0.444 282 V N 0.999 121.028 119.914 0.191 0.000 2.495 282 V HA 0.339 4.459 4.120 0.001 0.000 0.298 282 V C 0.400 176.581 176.094 0.145 0.000 1.031 282 V CA -0.775 61.637 62.300 0.186 0.000 0.871 282 V CB 1.519 33.476 31.823 0.223 0.000 0.988 282 V HN 0.712 nan 8.190 nan 0.000 0.432 283 L N 4.004 125.307 121.223 0.133 0.000 2.127 283 L HA 0.263 4.603 4.340 0.001 0.000 0.203 283 L C 1.841 178.773 176.870 0.104 0.000 1.080 283 L CA 1.738 56.647 54.840 0.114 0.000 0.768 283 L CB -0.494 41.632 42.059 0.113 0.000 0.924 283 L HN 0.837 nan 8.230 nan 0.000 0.444 284 N N -0.503 118.261 118.700 0.108 0.000 2.418 284 N HA 0.074 4.814 4.740 0.001 0.000 0.199 284 N C 0.039 175.606 175.510 0.096 0.000 1.044 284 N CA 0.994 54.103 53.050 0.099 0.000 0.943 284 N CB 0.185 38.732 38.487 0.101 0.000 1.154 284 N HN 0.500 nan 8.380 nan 0.000 0.467 285 E N -0.406 119.855 120.200 0.100 0.000 2.429 285 E HA 0.274 4.624 4.350 0.001 0.000 0.280 285 E C -1.530 175.111 176.600 0.069 0.000 1.068 285 E CA -0.752 55.700 56.400 0.087 0.000 0.837 285 E CB 1.740 31.496 29.700 0.093 0.000 1.357 285 E HN -0.136 nan 8.360 nan 0.000 0.455 286 V N 1.129 121.063 119.914 0.033 0.000 2.444 286 V HA 0.499 4.620 4.120 0.001 0.000 0.294 286 V C -1.217 174.844 176.094 -0.056 0.000 1.022 286 V CA -0.475 61.786 62.300 -0.065 0.000 0.850 286 V CB 1.256 33.055 31.823 -0.041 0.000 0.992 286 V HN 0.552 nan 8.190 nan 0.000 0.426 287 V N 8.058 127.916 119.914 -0.093 0.000 2.483 287 V HA 0.566 4.686 4.120 0.001 0.000 0.295 287 V C -0.375 175.692 176.094 -0.047 0.000 1.035 287 V CA -0.455 61.842 62.300 -0.005 0.000 0.896 287 V CB 1.657 33.536 31.823 0.094 0.000 0.986 287 V HN 0.777 nan 8.190 nan 0.000 0.447 288 I N 4.988 125.560 120.570 0.003 0.000 2.420 288 I HA 0.451 4.621 4.170 0.001 0.000 0.282 288 I C -0.502 175.653 176.117 0.063 0.000 1.019 288 I CA -0.173 61.138 61.300 0.018 0.000 1.130 288 I CB 1.393 39.401 38.000 0.013 0.000 1.262 288 I HN 0.807 nan 8.210 nan 0.000 0.454 289 D N 3.445 123.908 120.400 0.106 0.000 2.450 289 D HA 0.430 5.070 4.640 0.001 0.000 0.238 289 D C 0.785 177.193 176.300 0.179 0.000 1.020 289 D CA -1.106 52.969 54.000 0.125 0.000 1.010 289 D CB 0.899 41.767 40.800 0.114 0.000 1.342 289 D HN 0.422 nan 8.370 nan 0.000 0.530 290 R N 0.214 120.805 120.500 0.152 0.000 2.316 290 R HA 0.230 4.571 4.340 0.001 0.000 0.202 290 R C 1.351 177.788 176.300 0.228 0.000 1.029 290 R CA 0.321 56.528 56.100 0.178 0.000 1.018 290 R CB -0.911 29.462 30.300 0.123 0.000 0.888 290 R HN 0.576 nan 8.270 nan 0.000 0.471 291 G N 2.141 111.034 108.800 0.156 0.000 2.629 291 G HA2 -0.360 3.600 3.960 0.001 0.000 0.313 291 G HA3 -0.360 3.600 3.960 0.001 0.000 0.313 291 G C -1.225 173.627 174.900 -0.080 0.000 1.217 291 G CA 0.366 45.418 45.100 -0.080 0.000 0.994 291 G HN 0.425 nan 8.290 nan 0.000 0.549 292 P HA 0.355 nan 4.420 nan 0.000 0.241 292 P C 0.998 178.315 177.300 0.027 0.000 1.191 292 P CA 1.553 64.627 63.100 -0.043 0.000 0.771 292 P CB -0.462 31.208 31.700 -0.051 0.000 0.929 293 S N 0.127 115.883 115.700 0.092 0.000 2.516 293 S HA 0.430 4.900 4.470 0.001 0.000 0.282 293 S C 1.678 176.305 174.600 0.044 0.000 1.286 293 S CA 0.337 58.606 58.200 0.115 0.000 1.066 293 S CB -0.092 63.219 63.200 0.186 0.000 0.884 293 S HN 0.219 nan 8.310 nan 0.000 0.491 294 S N 2.134 117.804 115.700 -0.050 0.000 2.357 294 S HA 0.158 4.628 4.470 0.001 0.000 0.221 294 S C 0.645 175.156 174.600 -0.148 0.000 1.031 294 S CA 0.672 58.771 58.200 -0.169 0.000 0.982 294 S CB -0.519 62.467 63.200 -0.356 0.000 0.853 294 S HN 0.677 nan 8.310 nan 0.000 0.458 295 Y N 1.358 121.676 120.300 0.029 0.000 2.717 295 Y HA 0.366 4.916 4.550 0.001 0.000 0.330 295 Y C 1.183 177.097 175.900 0.024 0.000 1.217 295 Y CA -0.363 57.750 58.100 0.021 0.000 1.506 295 Y CB -0.681 37.791 38.460 0.020 0.000 1.268 295 Y HN 0.407 nan 8.280 nan 0.000 0.561 296 L N 2.694 124.007 121.223 0.149 0.000 2.573 296 L HA 0.187 4.528 4.340 0.001 0.000 0.290 296 L C 0.796 177.723 176.870 0.096 0.000 1.247 296 L CA -0.362 54.533 54.840 0.092 0.000 0.876 296 L CB -0.916 41.162 42.059 0.032 0.000 1.123 296 L HN 0.893 nan 8.230 nan 0.000 0.505 297 S N 1.812 117.565 115.700 0.088 0.000 2.576 297 S HA 0.231 4.701 4.470 0.001 0.000 0.272 297 S C 0.308 174.945 174.600 0.062 0.000 1.352 297 S CA 0.028 58.276 58.200 0.080 0.000 1.021 297 S CB 0.324 63.574 63.200 0.083 0.000 0.887 297 S HN 0.843 nan 8.310 nan 0.000 0.542 298 N N 1.205 119.935 118.700 0.050 0.000 2.791 298 N HA 0.290 5.030 4.740 0.001 0.000 0.265 298 N C -1.727 173.809 175.510 0.043 0.000 1.580 298 N CA -0.167 52.909 53.050 0.043 0.000 0.809 298 N CB 1.493 40.004 38.487 0.040 0.000 1.178 298 N HN 0.416 nan 8.380 nan 0.000 0.499 299 V N 1.479 121.424 119.914 0.051 0.000 2.370 299 V HA 0.237 4.357 4.120 0.001 0.000 0.283 299 V C -0.289 175.837 176.094 0.054 0.000 1.023 299 V CA -0.665 61.669 62.300 0.056 0.000 0.857 299 V CB 1.760 33.621 31.823 0.062 0.000 0.985 299 V HN 0.256 nan 8.190 nan 0.000 0.443 300 D N 3.779 124.219 120.400 0.067 0.000 2.277 300 D HA 0.380 5.021 4.640 0.001 0.000 0.249 300 D C -0.360 175.966 176.300 0.042 0.000 1.134 300 D CA 0.094 54.103 54.000 0.016 0.000 0.863 300 D CB 1.894 42.742 40.800 0.081 0.000 1.143 300 D HN 0.246 nan 8.370 nan 0.000 0.458 301 V N 3.997 123.868 119.914 -0.071 0.000 2.370 301 V HA 0.288 4.409 4.120 0.001 0.000 0.283 301 V C -0.616 175.408 176.094 -0.116 0.000 1.023 301 V CA -0.735 61.571 62.300 0.009 0.000 0.857 301 V CB 0.326 32.180 31.823 0.052 0.000 0.985 301 V HN 0.380 nan 8.190 nan 0.000 0.443 302 Y N 4.733 125.059 120.300 0.044 0.000 2.360 302 Y HA 0.663 5.213 4.550 0.000 0.000 0.337 302 Y C -0.006 175.927 175.900 0.054 0.000 1.039 302 Y CA -0.749 57.378 58.100 0.044 0.000 1.109 302 Y CB 1.819 40.294 38.460 0.025 0.000 1.201 302 Y HN 0.418 nan 8.280 nan 0.000 0.458 303 L N 3.789 125.133 121.223 0.202 0.000 2.342 303 L HA 0.324 4.665 4.340 0.001 0.000 0.276 303 L C -0.759 176.226 176.870 0.192 0.000 0.997 303 L CA -0.662 54.276 54.840 0.163 0.000 0.838 303 L CB 1.326 43.458 42.059 0.122 0.000 1.224 303 L HN 0.755 nan 8.230 nan 0.000 0.416 304 D N 3.529 124.008 120.400 0.131 0.000 2.708 304 D HA -0.199 4.442 4.640 0.001 0.000 0.236 304 D C 1.176 177.458 176.300 -0.031 0.000 1.146 304 D CA 1.594 55.643 54.000 0.082 0.000 0.662 304 D CB -0.671 40.205 40.800 0.126 0.000 1.059 304 D HN 1.085 nan 8.370 nan 0.000 0.428 305 G N -0.746 108.049 108.800 -0.008 0.000 2.225 305 G HA2 -0.326 3.634 3.960 0.001 0.000 0.254 305 G HA3 -0.326 3.634 3.960 0.001 0.000 0.254 305 G C 0.128 175.011 174.900 -0.028 0.000 0.988 305 G CA 0.364 45.416 45.100 -0.081 0.000 0.625 305 G HN 0.627 nan 8.290 nan 0.000 0.527 306 H N -0.108 119.065 119.070 0.172 0.000 2.604 306 H HA 0.430 4.986 4.556 0.001 0.000 0.306 306 H C 0.249 175.606 175.328 0.048 0.000 1.075 306 H CA -0.566 55.550 56.048 0.113 0.000 1.357 306 H CB 1.697 31.485 29.762 0.043 0.000 1.426 306 H HN 0.241 nan 8.280 nan 0.000 0.470 307 L N 4.807 126.039 121.223 0.014 0.000 2.433 307 L HA -0.041 4.300 4.340 0.001 0.000 0.275 307 L C 0.573 177.317 176.870 -0.210 0.000 1.128 307 L CA 0.120 54.700 54.840 -0.433 0.000 0.875 307 L CB -0.076 41.672 42.059 -0.519 0.000 1.171 307 L HN 0.537 nan 8.230 nan 0.000 0.463 308 I N 2.881 123.326 120.570 -0.209 0.000 2.385 308 I HA 0.121 4.292 4.170 0.001 0.000 0.244 308 I C 1.132 177.134 176.117 -0.191 0.000 1.089 308 I CA 0.824 62.039 61.300 -0.142 0.000 1.410 308 I CB -0.961 36.987 38.000 -0.088 0.000 1.117 308 I HN 0.718 nan 8.210 nan 0.000 0.429 309 T N -0.600 113.822 114.554 -0.220 0.000 2.739 309 T HA 0.368 4.719 4.350 0.001 0.000 0.303 309 T C -1.127 173.470 174.700 -0.171 0.000 1.389 309 T CA -0.348 61.616 62.100 -0.228 0.000 1.001 309 T CB 1.631 70.275 68.868 -0.374 0.000 1.436 309 T HN -0.027 nan 8.240 nan 0.000 0.500 310 T N 2.060 116.539 114.554 -0.125 0.000 2.772 310 T HA 0.516 4.866 4.350 0.001 0.000 0.288 310 T C -0.302 174.397 174.700 -0.002 0.000 0.994 310 T CA -0.369 61.700 62.100 -0.052 0.000 0.951 310 T CB 0.987 69.833 68.868 -0.037 0.000 0.933 310 T HN 0.470 nan 8.240 nan 0.000 0.447 311 V N 5.457 125.411 119.914 0.067 0.000 2.470 311 V HA 0.187 4.307 4.120 0.001 0.000 0.276 311 V C 0.245 176.411 176.094 0.120 0.000 1.040 311 V CA -0.059 62.340 62.300 0.165 0.000 1.008 311 V CB 0.456 32.406 31.823 0.212 0.000 0.990 311 V HN 0.799 nan 8.190 nan 0.000 0.477 312 Q N 4.233 124.116 119.800 0.138 0.000 2.363 312 Q HA 0.698 5.038 4.340 0.001 0.000 0.265 312 Q C 0.239 176.327 176.000 0.147 0.000 1.032 312 Q CA -0.269 55.594 55.803 0.100 0.000 0.746 312 Q CB 2.309 31.073 28.738 0.043 0.000 1.237 312 Q HN 0.956 nan 8.270 nan 0.000 0.475 313 G N 1.571 110.441 108.800 0.116 0.000 2.360 313 G HA2 -0.037 3.924 3.960 0.001 0.000 0.276 313 G HA3 -0.037 3.924 3.960 0.001 0.000 0.276 313 G C -0.648 174.300 174.900 0.081 0.000 1.256 313 G CA -0.556 44.610 45.100 0.110 0.000 0.890 313 G HN 0.370 nan 8.290 nan 0.000 0.486 314 D N 0.173 120.609 120.400 0.061 0.000 2.219 314 D HA 0.366 5.006 4.640 0.001 0.000 0.205 314 D C 1.398 177.737 176.300 0.065 0.000 0.970 314 D CA 2.423 56.458 54.000 0.058 0.000 0.851 314 D CB 0.323 41.153 40.800 0.048 0.000 0.943 314 D HN 1.156 nan 8.370 nan 0.000 0.488 315 G N -1.473 107.357 108.800 0.050 0.000 2.373 315 G HA2 0.232 4.192 3.960 0.001 0.000 0.250 315 G HA3 0.232 4.192 3.960 0.001 0.000 0.250 315 G C -1.880 173.029 174.900 0.015 0.000 1.304 315 G CA -0.146 44.984 45.100 0.051 0.000 0.948 315 G HN 0.200 nan 8.290 nan 0.000 0.474 316 V N 0.024 119.945 119.914 0.011 0.000 2.888 316 V HA 0.785 4.905 4.120 0.001 0.000 0.309 316 V C -1.117 174.960 176.094 -0.029 0.000 1.114 316 V CA -0.877 61.410 62.300 -0.022 0.000 0.940 316 V CB 1.736 33.580 31.823 0.034 0.000 1.021 316 V HN 0.805 nan 8.190 nan 0.000 0.426 317 I N 5.747 126.273 120.570 -0.073 0.000 2.404 317 I HA 0.569 4.740 4.170 0.001 0.000 0.293 317 I C -0.721 175.381 176.117 -0.025 0.000 0.992 317 I CA -0.878 60.389 61.300 -0.055 0.000 1.149 317 I CB 2.033 39.954 38.000 -0.132 0.000 1.315 317 I HN 0.307 nan 8.210 nan 0.000 0.446 318 V N 5.269 125.188 119.914 0.009 0.000 2.326 318 V HA 0.471 4.592 4.120 0.001 0.000 0.281 318 V C -0.135 175.983 176.094 0.040 0.000 1.015 318 V CA -0.318 61.999 62.300 0.029 0.000 0.823 318 V CB 1.061 32.913 31.823 0.047 0.000 1.009 318 V HN 0.890 nan 8.190 nan 0.000 0.436 319 S N 2.411 118.132 115.700 0.036 0.000 2.671 319 S HA 0.832 5.302 4.470 0.001 0.000 0.299 319 S C -0.069 174.559 174.600 0.048 0.000 1.116 319 S CA -0.746 57.481 58.200 0.046 0.000 0.912 319 S CB 2.077 65.300 63.200 0.039 0.000 1.130 319 S HN 0.766 nan 8.310 nan 0.000 0.501 320 T N -2.220 112.367 114.554 0.055 0.000 2.927 320 T HA 0.522 4.872 4.350 0.001 0.000 0.281 320 T C -2.296 172.428 174.700 0.039 0.000 0.998 320 T CA -2.023 60.106 62.100 0.049 0.000 1.019 320 T CB 0.633 69.536 68.868 0.059 0.000 1.061 320 T HN 0.253 nan 8.240 nan 0.000 0.518 321 P HA -0.075 nan 4.420 nan 0.000 0.217 321 P C 1.510 178.829 177.300 0.031 0.000 1.148 321 P CA 1.107 64.211 63.100 0.006 0.000 0.828 321 P CB -0.239 31.438 31.700 -0.038 0.000 0.783 322 T N -1.250 113.328 114.554 0.040 0.000 2.746 322 T HA -0.084 4.266 4.350 0.001 0.000 0.267 322 T C 1.936 176.688 174.700 0.088 0.000 1.039 322 T CA 1.733 63.874 62.100 0.068 0.000 1.142 322 T CB -1.145 67.761 68.868 0.065 0.000 0.866 322 T HN 0.206 nan 8.240 nan 0.000 0.444 323 G N 1.168 110.015 108.800 0.079 0.000 2.744 323 G HA2 -0.072 3.888 3.960 0.001 0.000 0.211 323 G HA3 -0.072 3.888 3.960 0.001 0.000 0.211 323 G C 1.731 176.680 174.900 0.080 0.000 1.143 323 G CA 0.886 46.036 45.100 0.084 0.000 0.788 323 G HN 0.608 nan 8.290 nan 0.000 0.534 324 S N 0.690 116.439 115.700 0.082 0.000 2.423 324 S HA -0.142 4.328 4.470 0.001 0.000 0.231 324 S C 2.193 176.848 174.600 0.092 0.000 1.014 324 S CA 1.809 60.058 58.200 0.080 0.000 0.965 324 S CB -0.614 62.642 63.200 0.094 0.000 0.785 324 S HN 0.394 nan 8.310 nan 0.000 0.495 325 T N -1.418 113.201 114.554 0.107 0.000 3.107 325 T HA 0.647 4.997 4.350 0.001 0.000 0.249 325 T C 1.010 175.752 174.700 0.070 0.000 1.096 325 T CA 0.208 62.357 62.100 0.083 0.000 1.012 325 T CB -0.041 68.874 68.868 0.079 0.000 0.977 325 T HN 0.556 nan 8.240 nan 0.000 0.527 326 A N 0.974 123.846 122.820 0.086 0.000 3.591 326 A HA 0.510 4.830 4.320 0.001 0.000 0.163 326 A C 1.430 179.104 177.584 0.150 0.000 1.876 326 A CA -0.215 51.885 52.037 0.105 0.000 1.380 326 A CB -1.101 17.966 19.000 0.112 0.000 1.777 326 A HN 0.178 nan 8.150 nan 0.000 0.720 327 Y N 0.391 120.697 120.300 0.010 0.000 2.114 327 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 327 Y C 2.724 178.621 175.900 -0.006 0.000 1.165 327 Y CA 1.751 59.850 58.100 -0.002 0.000 1.148 327 Y CB -1.109 37.347 38.460 -0.006 0.000 0.972 327 Y HN 0.448 nan 8.280 nan 0.000 0.504 328 A N 0.278 123.058 122.820 -0.068 0.000 1.986 328 A HA -0.175 4.145 4.320 0.001 0.000 0.220 328 A C 2.533 180.056 177.584 -0.101 0.000 1.171 328 A CA 2.216 54.159 52.037 -0.157 0.000 0.640 328 A CB -1.442 17.514 19.000 -0.074 0.000 0.811 328 A HN 0.595 nan 8.150 nan 0.000 0.451 329 A N -0.177 122.629 122.820 -0.022 0.000 1.908 329 A HA 0.114 4.434 4.320 0.001 0.000 0.218 329 A C 2.482 180.054 177.584 -0.021 0.000 1.181 329 A CA 2.165 54.199 52.037 -0.005 0.000 0.627 329 A CB -0.998 18.017 19.000 0.025 0.000 0.818 329 A HN 1.162 nan 8.150 nan 0.000 0.445 330 A N -0.737 122.079 122.820 -0.007 0.000 2.067 330 A HA 0.313 4.633 4.320 0.001 0.000 0.219 330 A C 2.100 179.648 177.584 -0.060 0.000 1.158 330 A CA 1.587 53.626 52.037 0.003 0.000 0.661 330 A CB -0.570 18.488 19.000 0.098 0.000 0.801 330 A HN 1.094 nan 8.150 nan 0.000 0.452 331 A N -1.886 120.840 122.820 -0.157 0.000 2.307 331 A HA 0.457 4.777 4.320 0.001 0.000 0.218 331 A C 1.522 179.017 177.584 -0.148 0.000 1.228 331 A CA 0.988 52.905 52.037 -0.200 0.000 0.857 331 A CB -0.731 18.053 19.000 -0.361 0.000 0.897 331 A HN 1.760 nan 8.150 nan 0.000 0.495 332 G N -1.963 106.776 108.800 -0.101 0.000 2.144 332 G HA2 0.134 4.095 3.960 0.001 0.000 0.218 332 G HA3 0.134 4.095 3.960 0.001 0.000 0.218 332 G C 0.453 175.314 174.900 -0.066 0.000 0.988 332 G CA 0.173 45.227 45.100 -0.076 0.000 0.659 332 G HN 1.470 nan 8.290 nan 0.000 0.522 333 A N -0.018 122.761 122.820 -0.068 0.000 2.296 333 A HA 0.845 5.165 4.320 0.001 0.000 0.264 333 A C 1.010 178.591 177.584 -0.005 0.000 1.097 333 A CA 0.910 52.922 52.037 -0.042 0.000 0.811 333 A CB 0.540 19.512 19.000 -0.046 0.000 1.072 333 A HN 0.963 nan 8.150 nan 0.000 0.495 337 H N 8.435 127.035 119.070 -0.784 0.000 3.034 337 H HA 0.096 4.652 4.556 0.001 0.000 0.324 337 H C -1.620 173.335 175.328 -0.622 0.000 1.015 337 H CA -0.466 54.786 56.048 -1.327 0.000 1.429 337 H CB 1.546 30.615 29.762 -1.155 0.000 1.429 337 H HN 0.328 nan 8.280 nan 0.000 0.585 338 P HA -0.113 nan 4.420 nan 0.000 0.231 338 P C 0.526 177.804 177.300 -0.036 0.000 1.158 338 P CA 0.774 63.730 63.100 -0.240 0.000 0.763 338 P CB 0.447 32.012 31.700 -0.225 0.000 0.805 339 N N -0.568 118.236 118.700 0.174 0.000 2.412 339 N HA 0.018 4.758 4.740 0.001 0.000 0.184 339 N C 0.155 175.659 175.510 -0.010 0.000 1.101 339 N CA 0.197 53.293 53.050 0.077 0.000 0.881 339 N CB -0.107 38.397 38.487 0.028 0.000 0.969 339 N HN 0.038 nan 8.380 nan 0.000 0.459 340 V N 3.899 123.797 119.914 -0.027 0.000 2.427 340 V HA 0.181 4.301 4.120 0.001 0.000 0.268 340 V C -2.034 174.043 176.094 -0.029 0.000 1.046 340 V CA -1.373 60.898 62.300 -0.048 0.000 0.970 340 V CB 0.836 32.620 31.823 -0.066 0.000 1.001 340 V HN 0.048 nan 8.190 nan 0.000 0.476 341 P HA 0.573 nan 4.420 nan 0.000 0.280 341 P C -0.555 176.740 177.300 -0.007 0.000 1.300 341 P CA 0.126 63.219 63.100 -0.011 0.000 0.785 341 P CB 1.112 32.805 31.700 -0.011 0.000 0.874 342 A N 3.693 126.513 122.820 0.000 0.000 2.583 342 A HA 0.685 5.006 4.320 0.001 0.000 0.292 342 A C -1.245 176.349 177.584 0.017 0.000 1.045 342 A CA -0.575 51.466 52.037 0.007 0.000 0.672 342 A CB 0.688 19.689 19.000 0.002 0.000 1.283 342 A HN 0.367 nan 8.150 nan 0.000 0.419 346 T N 6.569 121.061 114.554 -0.104 0.000 2.809 346 T HA 0.447 4.797 4.350 0.001 0.000 0.296 346 T C -2.612 171.917 174.700 -0.284 0.000 1.015 346 T CA -1.396 60.584 62.100 -0.201 0.000 0.954 346 T CB 1.508 70.272 68.868 -0.173 0.000 0.950 346 T HN 0.197 nan 8.240 nan 0.000 0.450 347 P HA 0.292 nan 4.420 nan 0.000 0.271 347 P C -0.672 176.448 177.300 -0.300 0.000 1.218 347 P CA -0.417 62.406 63.100 -0.462 0.000 0.780 347 P CB 0.764 31.897 31.700 -0.944 0.000 0.901 348 I N 2.464 122.922 120.570 -0.187 0.000 2.312 348 I HA 0.159 4.329 4.170 0.001 0.000 0.290 348 I C 0.387 176.458 176.117 -0.077 0.000 1.008 348 I CA -0.592 60.621 61.300 -0.146 0.000 1.226 348 I CB 0.129 38.069 38.000 -0.100 0.000 1.371 348 I HN 0.426 nan 8.210 nan 0.000 0.468 349 C N 6.165 125.421 119.300 -0.073 0.000 3.349 349 C HA -0.102 4.359 4.460 0.001 0.000 0.275 349 C C -1.630 173.361 174.990 0.002 0.000 1.322 349 C CA -0.973 58.028 59.018 -0.029 0.000 2.261 349 C CB -2.632 25.107 27.740 -0.002 0.000 1.446 349 C HN 0.562 nan 8.230 nan 0.000 0.533 350 P HA 0.079 nan 4.420 nan 0.000 0.271 350 P C 0.776 178.141 177.300 0.109 0.000 1.218 350 P CA 0.460 63.602 63.100 0.071 0.000 0.780 350 P CB 0.531 32.264 31.700 0.056 0.000 0.901 351 H N 2.069 121.185 119.070 0.078 0.000 2.389 351 H HA -0.020 4.536 4.556 0.001 0.000 0.299 351 H C 0.970 176.337 175.328 0.066 0.000 1.081 351 H CA 1.853 57.939 56.048 0.063 0.000 1.345 351 H CB -0.281 29.520 29.762 0.064 0.000 1.393 351 H HN 0.533 nan 8.280 nan 0.000 0.520 352 S N 0.210 115.987 115.700 0.128 0.000 2.410 352 S HA 0.313 4.783 4.470 0.001 0.000 0.304 352 S C 1.098 175.749 174.600 0.086 0.000 1.095 352 S CA -0.585 57.664 58.200 0.081 0.000 1.089 352 S CB 0.137 63.416 63.200 0.132 0.000 0.968 352 S HN 0.376 nan 8.310 nan 0.000 0.480 353 L N 2.227 123.460 121.223 0.017 0.000 2.275 353 L HA -0.046 4.294 4.340 0.001 0.000 0.215 353 L C 2.985 179.882 176.870 0.046 0.000 1.119 353 L CA 1.467 56.316 54.840 0.015 0.000 0.790 353 L CB -0.359 41.690 42.059 -0.017 0.000 0.919 353 L HN 0.774 nan 8.230 nan 0.000 0.443 354 S N -0.126 115.613 115.700 0.065 0.000 2.481 354 S HA -0.123 4.347 4.470 0.001 0.000 0.231 354 S C 1.119 175.812 174.600 0.155 0.000 0.996 354 S CA 0.122 58.368 58.200 0.076 0.000 0.942 354 S CB -0.515 62.714 63.200 0.048 0.000 0.768 354 S HN 0.365 nan 8.310 nan 0.000 0.520 355 F N 3.289 123.233 119.950 -0.009 0.000 2.541 355 F HA 0.248 4.775 4.527 0.001 0.000 0.347 355 F C 0.431 176.224 175.800 -0.011 0.000 1.242 355 F CA -1.046 56.950 58.000 -0.007 0.000 1.123 355 F CB 0.142 39.142 39.000 0.000 0.000 1.354 355 F HN 0.084 nan 8.300 nan 0.000 0.621 356 R N 5.566 126.204 120.500 0.229 0.000 2.531 356 R HA 0.288 4.628 4.340 0.001 0.000 0.273 356 R C -2.303 173.988 176.300 -0.015 0.000 1.070 356 R CA -1.509 54.622 56.100 0.050 0.000 1.112 356 R CB 0.284 30.625 30.300 0.067 0.000 1.049 356 R HN 0.398 nan 8.270 nan 0.000 0.508 357 P HA 0.006 nan 4.420 nan 0.000 0.267 357 P C -0.717 176.585 177.300 0.003 0.000 1.200 357 P CA 0.424 63.473 63.100 -0.086 0.000 0.772 357 P CB 0.488 32.141 31.700 -0.078 0.000 0.855 358 I N 1.825 122.410 120.570 0.025 0.000 2.509 358 I HA 0.314 4.484 4.170 0.001 0.000 0.293 358 I C -0.733 175.406 176.117 0.036 0.000 1.020 358 I CA -0.819 60.516 61.300 0.058 0.000 1.088 358 I CB 2.155 40.225 38.000 0.117 0.000 1.267 358 I HN -0.038 nan 8.210 nan 0.000 0.430 359 V N 6.745 126.678 119.914 0.031 0.000 2.407 359 V HA 0.500 4.620 4.120 0.001 0.000 0.291 359 V C -0.229 175.880 176.094 0.025 0.000 1.018 359 V CA -0.662 61.653 62.300 0.024 0.000 0.842 359 V CB 1.691 33.523 31.823 0.015 0.000 0.996 359 V HN 0.493 nan 8.190 nan 0.000 0.426 360 V N 3.435 123.366 119.914 0.027 0.000 3.019 360 V HA 0.791 4.912 4.120 0.001 0.000 0.317 360 V C -2.733 173.373 176.094 0.021 0.000 1.094 360 V CA -2.995 59.321 62.300 0.027 0.000 1.000 360 V CB 1.785 33.631 31.823 0.038 0.000 1.060 360 V HN 0.635 nan 8.190 nan 0.000 0.443 361 P HA 0.268 nan 4.420 nan 0.000 0.269 361 P C 0.650 177.960 177.300 0.017 0.000 1.209 361 P CA 0.361 63.469 63.100 0.013 0.000 0.776 361 P CB 0.836 32.542 31.700 0.010 0.000 0.876 362 A N 3.013 125.840 122.820 0.012 0.000 2.070 362 A HA -0.061 4.260 4.320 0.001 0.000 0.220 362 A C 2.021 179.614 177.584 0.016 0.000 1.159 362 A CA 1.909 53.955 52.037 0.015 0.000 0.656 362 A CB -1.483 17.522 19.000 0.008 0.000 0.800 362 A HN 0.656 nan 8.150 nan 0.000 0.453 363 G N -0.416 108.392 108.800 0.014 0.000 3.088 363 G HA2 0.340 4.300 3.960 0.001 0.000 0.212 363 G HA3 0.340 4.300 3.960 0.001 0.000 0.212 363 G C 0.637 175.551 174.900 0.023 0.000 1.173 363 G CA 0.595 45.703 45.100 0.014 0.000 0.779 363 G HN 0.828 nan 8.290 nan 0.000 0.540 364 V N -2.906 117.026 119.914 0.031 0.000 2.953 364 V HA 0.801 4.921 4.120 0.001 0.000 0.304 364 V C -0.222 175.900 176.094 0.047 0.000 1.073 364 V CA -0.345 61.981 62.300 0.043 0.000 1.064 364 V CB 1.180 33.035 31.823 0.053 0.000 1.047 364 V HN 0.321 nan 8.190 nan 0.000 0.478 365 E N 3.837 124.069 120.200 0.053 0.000 2.145 365 E HA 0.677 5.028 4.350 0.001 0.000 0.270 365 E C -1.079 175.565 176.600 0.073 0.000 0.906 365 E CA -0.777 55.655 56.400 0.053 0.000 0.761 365 E CB 1.477 31.199 29.700 0.036 0.000 1.116 365 E HN 0.825 nan 8.360 nan 0.000 0.408 366 L N 1.950 123.222 121.223 0.081 0.000 2.307 366 L HA 0.521 4.861 4.340 0.001 0.000 0.282 366 L C 0.349 177.282 176.870 0.105 0.000 1.051 366 L CA -0.313 54.589 54.840 0.104 0.000 0.804 366 L CB 1.795 43.913 42.059 0.098 0.000 1.197 366 L HN 0.612 nan 8.230 nan 0.000 0.431 367 K N 3.967 124.454 120.400 0.144 0.000 2.463 367 K HA 0.669 4.989 4.320 0.001 0.000 0.255 367 K C -1.184 175.540 176.600 0.207 0.000 0.942 367 K CA -0.384 55.973 56.287 0.117 0.000 0.814 367 K CB 1.097 33.595 32.500 -0.002 0.000 1.122 367 K HN 0.485 nan 8.250 nan 0.000 0.425 371 S N 2.831 118.599 115.700 0.114 0.000 2.560 371 S HA 0.226 4.696 4.470 0.001 0.000 0.284 371 S C -1.251 173.459 174.600 0.184 0.000 1.327 371 S CA -0.727 57.548 58.200 0.125 0.000 1.055 371 S CB 0.865 64.111 63.200 0.077 0.000 0.868 371 S HN 0.526 nan 8.310 nan 0.000 0.506 372 P HA -0.051 nan 4.420 nan 0.000 0.218 372 P C 0.994 178.288 177.300 -0.011 0.000 1.148 372 P CA 1.816 64.938 63.100 0.037 0.000 0.822 372 P CB -0.219 31.483 31.700 0.004 0.000 0.784 373 E N 0.035 120.258 120.200 0.038 0.000 2.502 373 E HA 0.270 4.620 4.350 0.001 0.000 0.194 373 E C 1.279 177.920 176.600 0.067 0.000 1.062 373 E CA 0.355 56.767 56.400 0.020 0.000 0.867 373 E CB -0.979 28.725 29.700 0.006 0.000 0.888 373 E HN 0.436 nan 8.360 nan 0.000 0.510 374 A N 0.194 123.119 122.820 0.174 0.000 2.537 374 A HA 0.468 4.788 4.320 0.001 0.000 0.260 374 A C 1.875 179.565 177.584 0.176 0.000 1.082 374 A CA 0.652 52.782 52.037 0.156 0.000 0.765 374 A CB -0.132 18.938 19.000 0.116 0.000 1.019 374 A HN 0.709 nan 8.150 nan 0.000 0.507 375 R N 2.975 123.508 120.500 0.056 0.000 2.127 375 R HA 0.060 4.401 4.340 0.001 0.000 0.217 375 R C 0.626 176.942 176.300 0.028 0.000 1.074 375 R CA 1.394 57.503 56.100 0.015 0.000 0.991 375 R CB -0.501 29.735 30.300 -0.107 0.000 0.895 375 R HN 0.845 nan 8.270 nan 0.000 0.450 376 N N 0.148 118.866 118.700 0.029 0.000 2.362 376 N HA 0.262 5.002 4.740 0.001 0.000 0.299 376 N C -0.670 174.833 175.510 -0.013 0.000 1.170 376 N CA 0.141 53.219 53.050 0.047 0.000 0.825 376 N CB 1.887 40.445 38.487 0.119 0.000 1.299 376 N HN 0.478 nan 8.380 nan 0.000 0.502 377 T N -1.743 112.796 114.554 -0.025 0.000 2.874 377 T HA 0.706 5.057 4.350 0.001 0.000 0.281 377 T C 0.184 174.832 174.700 -0.086 0.000 0.994 377 T CA -0.745 61.270 62.100 -0.142 0.000 1.015 377 T CB 1.331 70.058 68.868 -0.235 0.000 1.028 377 T HN 0.511 nan 8.240 nan 0.000 0.523 378 A N 0.547 123.250 122.820 -0.196 0.000 2.313 378 A HA 0.769 5.090 4.320 0.001 0.000 0.323 378 A C -1.588 175.795 177.584 -0.334 0.000 1.133 378 A CA -1.239 50.748 52.037 -0.084 0.000 0.847 378 A CB 0.808 19.783 19.000 -0.042 0.000 1.308 378 A HN 0.877 nan 8.150 nan 0.000 0.475 379 W N -0.645 120.639 121.300 -0.027 0.000 2.883 379 W HA 0.555 5.215 4.660 0.000 0.000 0.335 379 W C -0.607 175.864 176.519 -0.080 0.000 1.083 379 W CA -0.475 56.846 57.345 -0.039 0.000 1.233 379 W CB 1.990 31.431 29.460 -0.032 0.000 1.412 379 W HN 0.515 nan 8.180 nan 0.000 0.490 380 V N 3.214 123.159 119.914 0.053 0.000 2.513 380 V HA 0.786 4.906 4.120 0.001 0.000 0.299 380 V C -0.582 175.312 176.094 -0.334 0.000 1.035 380 V CA -0.311 61.881 62.300 -0.180 0.000 0.889 380 V CB 1.734 33.417 31.823 -0.234 0.000 0.988 380 V HN 0.517 nan 8.190 nan 0.000 0.440 381 S N 5.807 121.187 115.700 -0.534 0.000 2.542 381 S HA 0.744 5.214 4.470 0.001 0.000 0.293 381 S C -1.267 172.863 174.600 -0.784 0.000 1.089 381 S CA -0.254 57.662 58.200 -0.473 0.000 0.961 381 S CB 1.528 64.623 63.200 -0.174 0.000 1.062 381 S HN 0.558 nan 8.310 nan 0.000 0.483 382 F N 1.628 121.539 119.950 -0.066 0.000 2.430 382 F HA 0.352 4.880 4.527 0.000 0.000 0.362 382 F C 0.244 176.044 175.800 0.000 0.000 1.103 382 F CA -0.864 57.102 58.000 -0.057 0.000 1.045 382 F CB 0.797 39.698 39.000 -0.165 0.000 1.276 382 F HN 0.459 nan 8.300 nan 0.000 0.444 383 D N 2.521 122.992 120.400 0.119 0.000 2.708 383 D HA -0.193 4.447 4.640 0.001 0.000 0.236 383 D C 1.455 177.797 176.300 0.070 0.000 1.146 383 D CA 1.753 55.815 54.000 0.104 0.000 0.662 383 D CB -0.916 39.965 40.800 0.135 0.000 1.059 383 D HN 1.068 nan 8.370 nan 0.000 0.428 384 G N -2.064 106.750 108.800 0.022 0.000 2.212 384 G HA2 -0.245 3.715 3.960 0.001 0.000 0.266 384 G HA3 -0.245 3.715 3.960 0.001 0.000 0.266 384 G C 0.583 175.493 174.900 0.017 0.000 0.978 384 G CA 1.587 46.679 45.100 -0.013 0.000 0.632 384 G HN 0.980 nan 8.290 nan 0.000 0.537 385 R N -0.075 120.471 120.500 0.076 0.000 2.856 385 R HA 0.871 5.211 4.340 0.001 0.000 0.258 385 R C 1.046 177.448 176.300 0.171 0.000 1.066 385 R CA 0.322 56.485 56.100 0.105 0.000 1.045 385 R CB -0.017 30.355 30.300 0.120 0.000 1.178 385 R HN 0.974 nan 8.270 nan 0.000 0.499 386 K N 0.177 120.671 120.400 0.158 0.000 3.148 386 K HA -0.174 4.147 4.320 0.001 0.000 0.267 386 K C -0.067 176.676 176.600 0.239 0.000 0.996 386 K CA 1.036 57.435 56.287 0.188 0.000 0.737 386 K CB -1.276 31.310 32.500 0.145 0.000 1.308 386 K HN 0.662 nan 8.250 nan 0.000 0.470 387 R N 2.211 122.806 120.500 0.159 0.000 2.538 387 R HA -0.036 4.305 4.340 0.001 0.000 0.282 387 R C 0.073 176.541 176.300 0.280 0.000 1.009 387 R CA 0.689 56.891 56.100 0.169 0.000 1.063 387 R CB 0.434 30.795 30.300 0.102 0.000 0.945 387 R HN 0.382 nan 8.270 nan 0.000 0.414 388 Q N 2.303 122.297 119.800 0.324 0.000 2.377 388 Q HA 0.232 4.572 4.340 0.001 0.000 0.279 388 Q C -1.457 174.561 176.000 0.031 0.000 1.049 388 Q CA -1.033 54.928 55.803 0.264 0.000 0.825 388 Q CB 1.470 30.318 28.738 0.184 0.000 1.401 388 Q HN 0.606 nan 8.270 nan 0.000 0.404 389 E N 1.707 121.656 120.200 -0.418 0.000 2.373 389 E HA 0.207 4.557 4.350 0.001 0.000 0.267 389 E C -0.697 175.609 176.600 -0.489 0.000 1.032 389 E CA -0.411 55.373 56.400 -1.026 0.000 0.889 389 E CB 0.697 29.684 29.700 -1.189 0.000 0.984 389 E HN 0.403 nan 8.360 nan 0.000 0.425 390 I N 3.700 123.977 120.570 -0.488 0.000 2.354 390 I HA 0.294 4.464 4.170 0.001 0.000 0.286 390 I C 0.864 176.808 176.117 -0.289 0.000 1.007 390 I CA 0.089 61.228 61.300 -0.269 0.000 1.167 390 I CB 0.386 38.282 38.000 -0.174 0.000 1.320 390 I HN 0.590 nan 8.210 nan 0.000 0.458 391 R N 4.631 125.002 120.500 -0.215 0.000 2.705 391 R HA 0.511 4.851 4.340 0.001 0.000 0.246 391 R C -0.087 176.111 176.300 -0.170 0.000 1.142 391 R CA -0.607 55.370 56.100 -0.205 0.000 1.114 391 R CB 0.096 30.324 30.300 -0.120 0.000 1.256 391 R HN 0.626 nan 8.270 nan 0.000 0.536 392 H N -0.268 118.777 119.070 -0.041 0.000 2.886 392 H HA 0.270 4.826 4.556 0.001 0.000 0.329 392 H C 1.354 176.670 175.328 -0.020 0.000 1.044 392 H CA 1.847 57.882 56.048 -0.023 0.000 1.456 392 H CB 1.055 30.806 29.762 -0.018 0.000 1.464 392 H HN 1.114 nan 8.280 nan 0.000 0.573 393 G N 3.839 112.706 108.800 0.112 0.000 2.234 393 G HA2 -0.232 3.728 3.960 0.001 0.000 0.235 393 G HA3 -0.232 3.728 3.960 0.001 0.000 0.235 393 G C -0.068 174.846 174.900 0.022 0.000 0.997 393 G CA -0.005 45.127 45.100 0.054 0.000 0.623 393 G HN 0.560 nan 8.290 nan 0.000 0.514 394 D N 1.268 121.674 120.400 0.009 0.000 2.302 394 D HA 0.557 5.197 4.640 0.001 0.000 0.248 394 D C 0.650 176.955 176.300 0.008 0.000 1.094 394 D CA 0.894 54.895 54.000 0.001 0.000 0.897 394 D CB 1.606 42.394 40.800 -0.021 0.000 1.200 394 D HN 0.655 nan 8.370 nan 0.000 0.429 395 S N 1.055 116.766 115.700 0.019 0.000 2.568 395 S HA 0.692 5.163 4.470 0.001 0.000 0.293 395 S C -0.723 173.911 174.600 0.056 0.000 1.089 395 S CA -0.988 57.227 58.200 0.025 0.000 0.945 395 S CB 1.458 64.656 63.200 -0.003 0.000 1.077 395 S HN 0.304 nan 8.310 nan 0.000 0.485 396 I N 2.198 122.810 120.570 0.071 0.000 2.411 396 I HA 0.489 4.660 4.170 0.001 0.000 0.284 396 I C 0.393 176.569 176.117 0.097 0.000 1.012 396 I CA -0.434 60.931 61.300 0.109 0.000 1.119 396 I CB 0.762 38.828 38.000 0.109 0.000 1.261 396 I HN 0.963 nan 8.210 nan 0.000 0.448 397 S N 7.657 123.417 115.700 0.099 0.000 2.442 397 S HA 0.835 5.305 4.470 0.001 0.000 0.297 397 S C -0.348 174.313 174.600 0.103 0.000 1.131 397 S CA -0.477 57.772 58.200 0.081 0.000 1.092 397 S CB 0.773 64.006 63.200 0.054 0.000 0.998 397 S HN 0.479 nan 8.310 nan 0.000 0.478 398 I N 2.923 123.550 120.570 0.095 0.000 2.436 398 I HA 0.587 4.757 4.170 0.001 0.000 0.289 398 I C 0.253 176.418 176.117 0.079 0.000 1.010 398 I CA -0.383 60.978 61.300 0.101 0.000 1.098 398 I CB 2.457 40.521 38.000 0.106 0.000 1.266 398 I HN 0.682 nan 8.210 nan 0.000 0.434 399 T N -0.107 114.492 114.554 0.074 0.000 2.864 399 T HA 0.473 4.823 4.350 0.001 0.000 0.299 399 T C -0.308 174.425 174.700 0.055 0.000 1.166 399 T CA -0.846 61.287 62.100 0.055 0.000 1.007 399 T CB 1.556 70.448 68.868 0.040 0.000 1.219 399 T HN 0.337 nan 8.240 nan 0.000 0.506 400 T N 2.453 117.030 114.554 0.039 0.000 2.851 400 T HA 0.404 4.754 4.350 0.001 0.000 0.298 400 T C 0.665 175.379 174.700 0.025 0.000 0.977 400 T CA -0.137 61.984 62.100 0.036 0.000 1.126 400 T CB 0.851 69.733 68.868 0.023 0.000 0.916 400 T HN 0.828 nan 8.240 nan 0.000 0.529 401 S N 0.992 116.717 115.700 0.041 0.000 2.584 401 S HA 0.022 4.492 4.470 0.001 0.000 0.270 401 S C 1.630 176.207 174.600 -0.038 0.000 1.346 401 S CA -0.678 57.541 58.200 0.032 0.000 1.018 401 S CB -0.056 63.207 63.200 0.103 0.000 0.899 401 S HN 0.951 nan 8.310 nan 0.000 0.542 402 C N 2.584 121.782 119.300 -0.171 0.000 2.697 402 C HA 0.477 4.937 4.460 0.001 0.000 0.267 402 C C -0.058 174.740 174.990 -0.320 0.000 1.278 402 C CA -0.896 57.946 59.018 -0.292 0.000 1.708 402 C CB -2.053 25.427 27.740 -0.433 0.000 1.860 402 C HN 0.720 nan 8.230 nan 0.000 0.589 403 Y N 2.781 123.096 120.300 0.024 0.000 2.919 403 Y HA 0.499 5.049 4.550 0.000 0.000 0.341 403 Y C -2.255 173.661 175.900 0.028 0.000 1.045 403 Y CA -3.314 54.801 58.100 0.025 0.000 1.218 403 Y CB 0.112 38.592 38.460 0.033 0.000 1.137 403 Y HN 0.202 nan 8.280 nan 0.000 0.577 404 P HA 0.157 nan 4.420 nan 0.000 0.276 404 P C -0.499 176.851 177.300 0.084 0.000 1.252 404 P CA -0.582 62.573 63.100 0.093 0.000 0.802 404 P CB 1.951 33.684 31.700 0.054 0.000 1.035 405 L N 3.139 124.404 121.223 0.069 0.000 2.278 405 L HA 0.355 4.695 4.340 0.001 0.000 0.287 405 L C -2.213 174.680 176.870 0.038 0.000 1.072 405 L CA -2.166 52.706 54.840 0.052 0.000 0.819 405 L CB 0.816 42.914 42.059 0.065 0.000 1.176 405 L HN 0.196 nan 8.230 nan 0.000 0.435 406 P HA 0.207 nan 4.420 nan 0.000 0.280 406 P C -0.839 176.489 177.300 0.048 0.000 1.386 406 P CA -0.129 62.982 63.100 0.019 0.000 0.899 406 P CB 0.886 32.577 31.700 -0.015 0.000 1.098 407 S N 5.006 120.744 115.700 0.065 0.000 2.430 407 S HA 0.389 4.859 4.470 0.001 0.000 0.289 407 S C 0.490 175.163 174.600 0.122 0.000 1.143 407 S CA -0.792 57.468 58.200 0.100 0.000 1.067 407 S CB -0.264 62.992 63.200 0.093 0.000 0.964 407 S HN 0.315 nan 8.310 nan 0.000 0.485 408 I N 2.714 123.398 120.570 0.191 0.000 2.648 408 I HA 0.061 4.232 4.170 0.001 0.000 0.284 408 I C 0.245 176.515 176.117 0.254 0.000 1.153 408 I CA -0.328 61.122 61.300 0.251 0.000 1.426 408 I CB 0.571 38.775 38.000 0.340 0.000 1.381 408 I HN 0.517 nan 8.210 nan 0.000 0.571 409 C N 5.336 124.713 119.300 0.128 0.000 2.405 409 C HA 0.378 4.838 4.460 0.001 0.000 0.365 409 C C 1.751 176.591 174.990 -0.250 0.000 1.233 409 C CA -0.520 58.470 59.018 -0.046 0.000 2.230 409 C CB 0.778 28.515 27.740 -0.005 0.000 2.443 409 C HN 0.790 nan 8.230 nan 0.000 0.556 410 V N 1.882 121.476 119.914 -0.534 0.000 2.446 410 V HA 0.086 4.207 4.120 0.001 0.000 0.244 410 V C 2.178 178.149 176.094 -0.205 0.000 1.039 410 V CA 2.597 64.519 62.300 -0.631 0.000 1.045 410 V CB -0.850 30.601 31.823 -0.620 0.000 0.681 410 V HN 0.989 nan 8.190 nan 0.000 0.459 411 R N 0.305 120.731 120.500 -0.124 0.000 2.171 411 R HA 0.543 4.884 4.340 0.001 0.000 0.171 411 R C 0.574 176.867 176.300 -0.010 0.000 1.662 411 R CA 1.351 57.426 56.100 -0.041 0.000 1.323 411 R CB -0.491 29.793 30.300 -0.026 0.000 1.180 411 R HN 0.845 nan 8.270 nan 0.000 0.474 412 D N -3.235 117.168 120.400 0.005 0.000 2.639 412 D HA 0.394 5.034 4.640 0.001 0.000 0.271 412 D C -2.425 173.914 176.300 0.064 0.000 1.254 412 D CA -1.383 52.636 54.000 0.031 0.000 0.810 412 D CB 2.292 43.111 40.800 0.032 0.000 1.351 412 D HN -0.023 nan 8.370 nan 0.000 0.427 413 P HA -0.156 nan 4.420 nan 0.000 0.215 413 P C 1.680 179.151 177.300 0.284 0.000 1.157 413 P CA 2.265 65.453 63.100 0.148 0.000 0.874 413 P CB -0.132 31.649 31.700 0.135 0.000 0.790 414 V N -0.834 119.215 119.914 0.224 0.000 2.244 414 V HA -0.267 3.853 4.120 0.001 0.000 0.244 414 V C 2.436 178.692 176.094 0.269 0.000 1.042 414 V CA 2.888 65.345 62.300 0.262 0.000 1.006 414 V CB -1.571 30.281 31.823 0.047 0.000 0.641 414 V HN 0.025 nan 8.190 nan 0.000 0.446 415 S N 0.371 116.160 115.700 0.147 0.000 2.365 415 S HA -0.261 4.209 4.470 0.001 0.000 0.225 415 S C 1.886 176.545 174.600 0.098 0.000 1.039 415 S CA 1.848 60.109 58.200 0.102 0.000 1.033 415 S CB -0.570 62.660 63.200 0.051 0.000 0.887 415 S HN 0.838 nan 8.310 nan 0.000 0.447 416 D N -0.029 120.426 120.400 0.093 0.000 2.104 416 D HA -0.124 4.517 4.640 0.001 0.000 0.194 416 D C 1.387 177.738 176.300 0.086 0.000 0.994 416 D CA 0.957 54.986 54.000 0.049 0.000 0.830 416 D CB -0.263 40.550 40.800 0.021 0.000 0.959 416 D HN 0.539 nan 8.370 nan 0.000 0.452 417 W N 0.501 121.784 121.300 -0.029 0.000 2.381 417 W HA -0.138 4.522 4.660 0.000 0.000 0.301 417 W C 2.615 179.129 176.519 -0.010 0.000 1.205 417 W CA 2.674 59.979 57.345 -0.066 0.000 1.285 417 W CB -0.762 28.574 29.460 -0.206 0.000 1.133 417 W HN -0.009 nan 8.180 nan 0.000 0.521 418 F N 0.083 120.151 119.950 0.197 0.000 2.134 418 F HA -0.129 4.398 4.527 0.001 0.000 0.299 418 F C 1.968 177.715 175.800 -0.088 0.000 1.097 418 F CA 2.325 60.356 58.000 0.052 0.000 1.264 418 F CB -1.348 37.734 39.000 0.137 0.000 1.001 418 F HN 0.067 nan 8.300 nan 0.000 0.479 419 E N 0.573 120.734 120.200 -0.064 0.000 2.107 419 E HA -0.041 4.309 4.350 0.001 0.000 0.191 419 E C 2.540 179.049 176.600 -0.151 0.000 0.982 419 E CA 1.443 57.789 56.400 -0.089 0.000 0.809 419 E CB -0.508 29.155 29.700 -0.061 0.000 0.756 419 E HN 0.585 nan 8.360 nan 0.000 0.459 420 S N 0.090 115.667 115.700 -0.206 0.000 2.402 420 S HA -0.075 4.396 4.470 0.001 0.000 0.229 420 S C 2.236 176.638 174.600 -0.330 0.000 1.021 420 S CA 1.780 59.825 58.200 -0.258 0.000 0.974 420 S CB -0.916 62.117 63.200 -0.279 0.000 0.800 420 S HN 0.259 nan 8.310 nan 0.000 0.484 421 L N 0.359 121.312 121.223 -0.450 0.000 2.095 421 L HA 0.575 4.915 4.340 0.001 0.000 0.204 421 L C 2.985 179.712 176.870 -0.237 0.000 1.080 421 L CA 1.926 56.504 54.840 -0.436 0.000 0.759 421 L CB -1.963 39.728 42.059 -0.613 0.000 0.914 421 L HN 0.640 nan 8.230 nan 0.000 0.439 422 A N -1.468 121.246 122.820 -0.177 0.000 1.940 422 A HA -0.225 4.095 4.320 0.001 0.000 0.219 422 A C 2.373 179.898 177.584 -0.100 0.000 1.176 422 A CA 2.199 54.171 52.037 -0.109 0.000 0.631 422 A CB -0.766 18.187 19.000 -0.078 0.000 0.814 422 A HN 0.726 nan 8.150 nan 0.000 0.446 423 Q N -1.421 118.309 119.800 -0.117 0.000 2.123 423 Q HA -0.160 4.181 4.340 0.001 0.000 0.199 423 Q C 2.365 178.307 176.000 -0.097 0.000 0.966 423 Q CA 1.521 57.265 55.803 -0.099 0.000 0.845 423 Q CB -1.158 27.513 28.738 -0.112 0.000 0.907 423 Q HN 0.872 nan 8.270 nan 0.000 0.439 424 C N -0.074 119.151 119.300 -0.125 0.000 2.429 424 C HA 0.174 4.635 4.460 0.001 0.000 0.277 424 C C 1.457 176.396 174.990 -0.086 0.000 1.262 424 C CA 0.353 59.303 59.018 -0.114 0.000 1.733 424 C CB -1.155 26.491 27.740 -0.157 0.000 2.010 424 C HN 0.607 nan 8.230 nan 0.000 0.483 425 L N 0.000 121.170 121.223 -0.089 0.000 2.949 425 L HA 0.000 4.340 4.340 0.001 0.000 0.249 425 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 425 L CB 0.000 42.020 42.059 -0.064 0.000 0.961 425 L HN 0.000 nan 8.230 nan 0.000 0.502