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 2zab_1_A DATA FIRST_RESID 82 DATA SEQUENCE AAAPGKNFDL SHWKLQLPDA NTTEISSANL GLGYTSQYFY TDTDGAMTFW DATA SEQUENCE APTTGGTTAN SSYPRSELRE MLDPSNSKVN WGWQGTHTMK LSGKTVQLPS DATA SEQUENCE SGKIIVAQIH GIMDDGTNAP PLVKAVFQDG QLDMQVKQNS DGTGSDVHNY DATA SEQUENCE FTGIKLGDLY NMEIRVTDGV AYVTMNGDTR SVDFVGKDAG WKNLKYYFKA DATA SEQUENCE GNFVQDNTST GGSAIAKLYS LSVSHS 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 82 A HA 0.000 nan 4.320 nan 0.000 0.244 82 A C 0.000 177.580 177.584 -0.007 0.000 1.274 82 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 82 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 83 A N 0.738 123.558 122.820 0.001 0.000 2.462 83 A HA 0.682 5.086 4.320 0.140 0.000 0.243 83 A C 0.951 178.540 177.584 0.009 0.000 1.076 83 A CA 0.512 52.555 52.037 0.010 0.000 0.773 83 A CB 0.043 19.053 19.000 0.017 0.000 1.010 83 A HN 2.001 nan 8.150 nan 0.000 0.493 84 A N 3.402 126.234 122.820 0.019 0.000 2.406 84 A HA 0.483 4.887 4.320 0.140 0.000 0.243 84 A C -1.268 176.336 177.584 0.034 0.000 1.082 84 A CA -0.819 51.225 52.037 0.013 0.000 0.786 84 A CB -0.429 18.605 19.000 0.058 0.000 1.029 84 A HN 0.612 nan 8.150 nan 0.000 0.495 85 P HA -0.133 nan 4.420 nan 0.000 0.217 85 P C 1.530 178.973 177.300 0.238 0.000 1.148 85 P CA 1.919 65.014 63.100 -0.009 0.000 0.828 85 P CB 0.068 31.453 31.700 -0.525 0.000 0.783 86 G N -0.392 108.563 108.800 0.260 0.000 2.509 86 G HA2 -0.193 3.851 3.960 0.140 0.000 0.218 86 G HA3 -0.193 3.851 3.960 0.140 0.000 0.218 86 G C 1.398 176.419 174.900 0.202 0.000 1.124 86 G CA 0.529 45.789 45.100 0.267 0.000 0.776 86 G HN 0.222 nan 8.290 nan 0.000 0.547 87 K N 0.383 120.878 120.400 0.157 0.000 2.361 87 K HA 0.118 4.522 4.320 0.140 0.000 0.196 87 K C 1.220 177.866 176.600 0.077 0.000 1.039 87 K CA 0.186 56.535 56.287 0.104 0.000 1.001 87 K CB 0.146 32.689 32.500 0.071 0.000 0.795 87 K HN 0.183 nan 8.250 nan 0.000 0.495 88 N N -0.489 118.280 118.700 0.114 0.000 2.250 88 N HA 0.126 4.950 4.740 0.140 0.000 0.190 88 N C -0.423 174.931 175.510 -0.261 0.000 1.116 88 N CA 0.175 53.199 53.050 -0.044 0.000 0.881 88 N CB 0.596 39.068 38.487 -0.026 0.000 1.006 88 N HN -0.002 nan 8.380 nan 0.000 0.491 89 F N 0.143 120.124 119.950 0.052 0.000 2.588 89 F HA 0.240 4.850 4.527 0.138 0.000 0.314 89 F C 0.102 175.983 175.800 0.135 0.000 1.069 89 F CA -1.340 56.709 58.000 0.081 0.000 0.931 89 F CB 1.569 40.606 39.000 0.062 0.000 1.260 89 F HN -0.289 nan 8.300 nan 0.000 0.465 90 D N 2.933 123.539 120.400 0.344 0.000 2.402 90 D HA 0.192 4.916 4.640 0.140 0.000 0.235 90 D C 0.088 176.664 176.300 0.461 0.000 1.226 90 D CA 0.358 54.552 54.000 0.324 0.000 0.918 90 D CB 0.280 41.239 40.800 0.265 0.000 1.043 90 D HN 0.493 nan 8.370 nan 0.000 0.506 91 L N 2.711 124.179 121.223 0.410 0.000 2.872 91 L HA 0.065 4.489 4.340 0.140 0.000 0.245 91 L C 2.002 179.082 176.870 0.350 0.000 1.211 91 L CA -0.161 54.971 54.840 0.485 0.000 1.013 91 L CB -0.077 42.196 42.059 0.357 0.000 1.326 91 L HN 0.274 nan 8.230 nan 0.000 0.525 92 S N -1.696 114.169 115.700 0.275 0.000 2.447 92 S HA -0.117 4.437 4.470 0.140 0.000 0.233 92 S C 1.207 175.730 174.600 -0.128 0.000 1.006 92 S CA 0.731 58.987 58.200 0.092 0.000 0.957 92 S CB -0.248 63.028 63.200 0.126 0.000 0.773 92 S HN 0.503 nan 8.310 nan 0.000 0.507 93 H N -0.788 118.331 119.070 0.082 0.000 2.562 93 H HA 0.345 4.985 4.556 0.140 0.000 0.249 93 H C -1.487 173.714 175.328 -0.212 0.000 1.195 93 H CA -0.449 55.559 56.048 -0.066 0.000 0.938 93 H CB -0.038 29.652 29.762 -0.120 0.000 1.891 93 H HN 0.428 nan 8.280 nan 0.000 0.595 94 W N 2.163 123.548 121.300 0.140 0.000 2.915 94 W HA 0.317 5.046 4.660 0.115 0.000 0.337 94 W C -0.329 176.201 176.519 0.018 0.000 1.102 94 W CA -0.952 56.458 57.345 0.108 0.000 1.224 94 W CB 1.713 31.255 29.460 0.136 0.000 1.416 94 W HN 0.012 nan 8.180 nan 0.000 0.503 95 K N 1.343 121.885 120.400 0.237 0.000 2.238 95 K HA 0.887 5.291 4.320 0.140 0.000 0.239 95 K C -1.602 175.016 176.600 0.031 0.000 0.987 95 K CA -1.039 55.286 56.287 0.064 0.000 0.857 95 K CB 2.228 34.715 32.500 -0.022 0.000 1.154 95 K HN 0.438 nan 8.250 nan 0.000 0.439 96 L N 1.383 122.538 121.223 -0.113 0.000 2.313 96 L HA 0.298 4.722 4.340 0.140 0.000 0.283 96 L C -1.107 175.667 176.870 -0.159 0.000 1.013 96 L CA -0.047 54.686 54.840 -0.178 0.000 0.816 96 L CB 1.664 43.459 42.059 -0.438 0.000 1.236 96 L HN 0.687 nan 8.230 nan 0.000 0.419 97 Q N 5.302 125.042 119.800 -0.100 0.000 2.271 97 Q HA 0.587 5.011 4.340 0.140 0.000 0.258 97 Q C -1.205 174.738 176.000 -0.094 0.000 0.936 97 Q CA -0.507 55.233 55.803 -0.105 0.000 0.909 97 Q CB 2.250 30.930 28.738 -0.096 0.000 1.253 97 Q HN 0.624 nan 8.270 nan 0.000 0.440 98 L N 3.623 124.767 121.223 -0.131 0.000 2.322 98 L HA 0.485 4.909 4.340 0.140 0.000 0.269 98 L C -1.835 174.887 176.870 -0.247 0.000 1.012 98 L CA -1.987 52.736 54.840 -0.196 0.000 0.815 98 L CB 1.917 43.837 42.059 -0.232 0.000 1.295 98 L HN 0.523 nan 8.230 nan 0.000 0.438 99 P HA 0.075 nan 4.420 nan 0.000 0.266 99 P C -0.863 176.241 177.300 -0.326 0.000 1.561 99 P CA -0.227 62.694 63.100 -0.299 0.000 1.089 99 P CB -0.073 31.481 31.700 -0.243 0.000 1.534 100 D N -0.022 120.133 120.400 -0.409 0.000 2.363 100 D HA 0.026 4.750 4.640 0.140 0.000 0.240 100 D C 1.345 177.623 176.300 -0.036 0.000 1.236 100 D CA -0.283 53.639 54.000 -0.130 0.000 0.927 100 D CB 0.693 41.481 40.800 -0.020 0.000 1.150 100 D HN -0.075 nan 8.370 nan 0.000 0.458 101 A N 1.261 124.101 122.820 0.033 0.000 1.958 101 A HA -0.262 4.142 4.320 0.140 0.000 0.221 101 A C 1.573 179.160 177.584 0.005 0.000 1.178 101 A CA 1.438 53.492 52.037 0.027 0.000 0.642 101 A CB -0.568 18.460 19.000 0.046 0.000 0.816 101 A HN 0.681 nan 8.150 nan 0.000 0.453 102 N N -0.173 118.527 118.700 0.001 0.000 2.235 102 N HA 0.032 4.856 4.740 0.140 0.000 0.209 102 N C -0.008 175.483 175.510 -0.031 0.000 1.122 102 N CA 0.969 54.014 53.050 -0.009 0.000 0.845 102 N CB 0.007 38.495 38.487 0.002 0.000 1.004 102 N HN 0.626 nan 8.380 nan 0.000 0.499 103 T N -1.357 113.166 114.554 -0.051 0.000 3.549 103 T HA -0.203 4.231 4.350 0.140 0.000 0.398 103 T C 0.185 174.837 174.700 -0.080 0.000 0.766 103 T CA 0.441 62.495 62.100 -0.076 0.000 2.007 103 T CB -2.663 66.167 68.868 -0.063 0.000 1.727 103 T HN 0.114 nan 8.240 nan 0.000 0.693 104 T N 2.616 117.122 114.554 -0.080 0.000 2.932 104 T HA 0.295 4.729 4.350 0.140 0.000 0.312 104 T C 0.573 175.203 174.700 -0.117 0.000 1.071 104 T CA -0.116 61.938 62.100 -0.078 0.000 1.128 104 T CB 0.601 69.440 68.868 -0.047 0.000 0.984 104 T HN 0.675 nan 8.240 nan 0.000 0.549 105 E N 1.586 121.712 120.200 -0.124 0.000 2.212 105 E HA 0.432 4.866 4.350 0.140 0.000 0.268 105 E C -0.666 175.812 176.600 -0.203 0.000 0.902 105 E CA -0.881 55.424 56.400 -0.157 0.000 0.779 105 E CB 1.543 31.168 29.700 -0.126 0.000 1.172 105 E HN 0.309 nan 8.360 nan 0.000 0.409 106 I N 2.283 122.681 120.570 -0.285 0.000 2.378 106 I HA 0.124 4.378 4.170 0.140 0.000 0.291 106 I C 0.812 176.800 176.117 -0.215 0.000 0.992 106 I CA -0.650 60.441 61.300 -0.348 0.000 1.154 106 I CB 1.050 38.621 38.000 -0.714 0.000 1.315 106 I HN 0.502 nan 8.210 nan 0.000 0.448 107 S N 4.038 119.653 115.700 -0.142 0.000 2.589 107 S HA 0.155 4.709 4.470 0.140 0.000 0.265 107 S C 1.241 175.812 174.600 -0.048 0.000 1.342 107 S CA -0.324 57.827 58.200 -0.081 0.000 1.005 107 S CB 0.929 64.094 63.200 -0.058 0.000 0.909 107 S HN 0.586 nan 8.310 nan 0.000 0.555 108 S N 1.760 117.449 115.700 -0.019 0.000 2.374 108 S HA -0.141 4.413 4.470 0.140 0.000 0.227 108 S C 2.262 176.879 174.600 0.028 0.000 1.037 108 S CA 1.321 59.533 58.200 0.021 0.000 1.024 108 S CB -1.163 62.029 63.200 -0.014 0.000 0.861 108 S HN 0.938 nan 8.310 nan 0.000 0.456 109 A N 2.581 125.404 122.820 0.005 0.000 1.902 109 A HA -0.133 4.271 4.320 0.140 0.000 0.217 109 A C 1.957 179.566 177.584 0.042 0.000 1.181 109 A CA 1.510 53.559 52.037 0.020 0.000 0.623 109 A CB -0.619 18.384 19.000 0.005 0.000 0.818 109 A HN 0.441 nan 8.150 nan 0.000 0.443 110 N N 0.033 118.751 118.700 0.029 0.000 2.270 110 N HA -0.030 4.794 4.740 0.140 0.000 0.181 110 N C 1.652 177.233 175.510 0.118 0.000 1.016 110 N CA 0.982 54.067 53.050 0.059 0.000 0.870 110 N CB -0.412 38.087 38.487 0.021 0.000 0.979 110 N HN 0.510 nan 8.380 nan 0.000 0.431 111 L N 0.213 121.490 121.223 0.089 0.000 2.046 111 L HA -0.091 4.333 4.340 0.140 0.000 0.208 111 L C 2.432 179.420 176.870 0.197 0.000 1.077 111 L CA 1.440 56.382 54.840 0.170 0.000 0.747 111 L CB -0.874 41.256 42.059 0.119 0.000 0.896 111 L HN 0.190 nan 8.230 nan 0.000 0.432 112 G N -0.141 108.747 108.800 0.146 0.000 2.432 112 G HA2 -0.186 3.858 3.960 0.140 0.000 0.219 112 G HA3 -0.186 3.858 3.960 0.140 0.000 0.219 112 G C 1.576 176.547 174.900 0.119 0.000 1.135 112 G CA 0.348 45.528 45.100 0.134 0.000 0.767 112 G HN 0.253 nan 8.290 nan 0.000 0.550 113 L N 0.084 121.375 121.223 0.113 0.000 2.552 113 L HA 0.244 4.668 4.340 0.140 0.000 0.227 113 L C 1.860 178.798 176.870 0.114 0.000 1.146 113 L CA 0.661 55.560 54.840 0.099 0.000 0.858 113 L CB 0.169 42.280 42.059 0.087 0.000 0.969 113 L HN 0.384 nan 8.230 nan 0.000 0.451 114 G N -1.419 107.473 108.800 0.154 0.000 2.151 114 G HA2 -0.317 3.727 3.960 0.140 0.000 0.156 114 G HA3 -0.317 3.727 3.960 0.140 0.000 0.156 114 G C 0.034 175.038 174.900 0.174 0.000 1.017 114 G CA -0.497 44.692 45.100 0.149 0.000 0.686 114 G HN 0.197 nan 8.290 nan 0.000 0.503 115 Y N 1.403 121.782 120.300 0.133 0.000 2.810 115 Y HA 0.413 5.047 4.550 0.139 0.000 0.332 115 Y C 0.581 176.626 175.900 0.242 0.000 1.243 115 Y CA 1.698 59.888 58.100 0.150 0.000 1.537 115 Y CB 0.778 39.304 38.460 0.111 0.000 1.265 115 Y HN 0.346 nan 8.280 nan 0.000 0.572 116 T N 4.718 118.880 114.554 -0.653 0.000 2.889 116 T HA 0.655 5.089 4.350 0.140 0.000 0.315 116 T C -1.249 173.091 174.700 -0.600 0.000 1.291 116 T CA 0.006 61.838 62.100 -0.447 0.000 1.028 116 T CB 0.764 69.545 68.868 -0.145 0.000 1.235 116 T HN 1.044 nan 8.240 nan 0.000 0.491 117 S N 2.180 117.725 115.700 -0.257 0.000 2.703 117 S HA 0.281 4.835 4.470 0.140 0.000 0.273 117 S C 0.938 175.518 174.600 -0.035 0.000 1.178 117 S CA -0.094 58.025 58.200 -0.135 0.000 0.838 117 S CB 0.902 64.106 63.200 0.007 0.000 1.178 117 S HN 0.917 nan 8.310 nan 0.000 0.494 118 Q N -0.073 119.614 119.800 -0.189 0.000 2.291 118 Q HA -0.136 4.288 4.340 0.140 0.000 0.206 118 Q C 0.718 176.775 176.000 0.095 0.000 0.976 118 Q CA 1.743 57.379 55.803 -0.278 0.000 0.875 118 Q CB -0.751 27.680 28.738 -0.511 0.000 0.927 118 Q HN 0.807 nan 8.270 nan 0.000 0.450 119 Y N -0.782 119.817 120.300 0.497 0.000 2.500 119 Y HA 0.306 4.940 4.550 0.140 0.000 0.270 119 Y C -0.104 176.116 175.900 0.533 0.000 1.134 119 Y CA -0.324 58.130 58.100 0.590 0.000 1.293 119 Y CB 0.560 39.296 38.460 0.460 0.000 1.063 119 Y HN 0.159 nan 8.280 nan 0.000 0.534 120 F N 1.174 121.340 119.950 0.360 0.000 2.881 120 F HA 0.429 5.038 4.527 0.136 0.000 0.348 120 F C -1.549 174.267 175.800 0.028 0.000 1.240 120 F CA -1.632 56.396 58.000 0.047 0.000 1.130 120 F CB 0.407 39.517 39.000 0.183 0.000 1.417 120 F HN -0.056 nan 8.300 nan 0.000 0.585 121 Y N 1.145 121.082 120.300 -0.604 0.000 2.713 121 Y HA 0.677 5.313 4.550 0.144 0.000 0.335 121 Y C -1.479 174.131 175.900 -0.483 0.000 1.222 121 Y CA -1.409 56.417 58.100 -0.457 0.000 1.061 121 Y CB 0.910 39.220 38.460 -0.251 0.000 1.314 121 Y HN 0.246 nan 8.280 nan 0.000 0.453 122 T N 2.683 117.155 114.554 -0.137 0.000 2.743 122 T HA 0.212 4.646 4.350 0.140 0.000 0.293 122 T C -0.654 174.074 174.700 0.047 0.000 0.945 122 T CA -0.181 61.837 62.100 -0.137 0.000 1.030 122 T CB 0.655 69.481 68.868 -0.070 0.000 0.912 122 T HN 0.612 nan 8.240 nan 0.000 0.483 123 D N 1.311 121.688 120.400 -0.038 0.000 2.433 123 D HA 0.153 4.877 4.640 0.140 0.000 0.255 123 D C 1.789 178.115 176.300 0.043 0.000 1.226 123 D CA -0.262 53.784 54.000 0.076 0.000 1.015 123 D CB 0.994 41.808 40.800 0.022 0.000 1.091 123 D HN 0.528 nan 8.370 nan 0.000 0.527 124 T N -1.972 112.610 114.554 0.047 0.000 2.881 124 T HA -0.201 4.233 4.350 0.140 0.000 0.270 124 T C 0.892 175.616 174.700 0.039 0.000 1.068 124 T CA 1.378 63.496 62.100 0.031 0.000 1.131 124 T CB -0.212 68.670 68.868 0.022 0.000 0.871 124 T HN 0.450 nan 8.240 nan 0.000 0.479 125 D N 0.610 121.048 120.400 0.063 0.000 2.328 125 D HA 0.267 4.991 4.640 0.140 0.000 0.221 125 D C 1.619 178.001 176.300 0.136 0.000 1.072 125 D CA 0.398 54.461 54.000 0.106 0.000 0.850 125 D CB -0.710 40.191 40.800 0.169 0.000 0.922 125 D HN 0.587 nan 8.370 nan 0.000 0.516 126 G N -0.358 108.485 108.800 0.071 0.000 2.179 126 G HA2 -0.226 3.818 3.960 0.140 0.000 0.260 126 G HA3 -0.226 3.818 3.960 0.140 0.000 0.260 126 G C 0.572 175.497 174.900 0.042 0.000 0.977 126 G CA 0.162 45.299 45.100 0.061 0.000 0.641 126 G HN 0.857 nan 8.290 nan 0.000 0.533 127 A N 0.323 123.101 122.820 -0.069 0.000 2.462 127 A HA 0.638 5.042 4.320 0.140 0.000 0.243 127 A C 0.709 178.073 177.584 -0.366 0.000 1.076 127 A CA 0.825 52.648 52.037 -0.357 0.000 0.773 127 A CB 0.281 18.856 19.000 -0.708 0.000 1.010 127 A HN 1.328 nan 8.150 nan 0.000 0.493 128 M N 2.999 122.314 119.600 -0.474 0.000 2.251 128 M HA 0.224 4.788 4.480 0.140 0.000 0.346 128 M C -0.713 175.045 176.300 -0.903 0.000 1.499 128 M CA 0.701 55.488 55.300 -0.854 0.000 1.128 128 M CB -0.116 31.736 32.600 -1.248 0.000 1.809 128 M HN 0.639 nan 8.290 nan 0.000 0.464 129 T N 6.207 120.109 114.554 -1.086 0.000 2.807 129 T HA 0.554 4.988 4.350 0.140 0.000 0.279 129 T C -1.138 173.023 174.700 -0.898 0.000 0.993 129 T CA -0.260 61.299 62.100 -0.902 0.000 0.970 129 T CB 0.563 68.765 68.868 -1.110 0.000 0.950 129 T HN 0.449 nan 8.240 nan 0.000 0.441 130 F N 2.242 122.056 119.950 -0.227 0.000 2.426 130 F HA 0.555 5.172 4.527 0.151 0.000 0.348 130 F C -0.418 175.485 175.800 0.172 0.000 1.124 130 F CA -1.046 56.982 58.000 0.046 0.000 1.008 130 F CB 1.245 40.278 39.000 0.055 0.000 1.139 130 F HN 0.579 nan 8.300 nan 0.000 0.452 131 W N 4.356 125.829 121.300 0.288 0.000 2.587 131 W HA 0.797 5.542 4.660 0.142 0.000 0.324 131 W C -1.592 175.146 176.519 0.366 0.000 1.040 131 W CA -1.003 56.513 57.345 0.285 0.000 1.222 131 W CB 1.707 31.340 29.460 0.288 0.000 1.381 131 W HN 0.625 nan 8.180 nan 0.000 0.483 132 A N 7.900 130.317 122.820 -0.673 0.000 2.459 132 A HA 0.699 5.103 4.320 0.140 0.000 0.296 132 A C -2.939 174.086 177.584 -0.932 0.000 1.039 132 A CA -1.451 50.172 52.037 -0.690 0.000 0.698 132 A CB 1.907 20.785 19.000 -0.204 0.000 1.261 132 A HN 0.381 nan 8.150 nan 0.000 0.405 133 P HA 0.256 nan 4.420 nan 0.000 0.284 133 P C 0.913 178.119 177.300 -0.155 0.000 1.258 133 P CA -0.062 62.791 63.100 -0.412 0.000 0.824 133 P CB 1.193 32.768 31.700 -0.208 0.000 1.038 134 T N -2.889 111.632 114.554 -0.055 0.000 3.007 134 T HA -0.100 4.334 4.350 0.140 0.000 0.270 134 T C 1.240 175.956 174.700 0.028 0.000 1.107 134 T CA 1.715 63.817 62.100 0.003 0.000 1.118 134 T CB -1.510 67.375 68.868 0.028 0.000 0.889 134 T HN 0.518 nan 8.240 nan 0.000 0.506 135 T N -0.993 113.578 114.554 0.028 0.000 3.144 135 T HA 0.424 4.858 4.350 0.140 0.000 0.249 135 T C 1.150 175.873 174.700 0.038 0.000 1.089 135 T CA -0.197 61.929 62.100 0.044 0.000 0.989 135 T CB -0.327 68.579 68.868 0.063 0.000 0.992 135 T HN 0.495 nan 8.240 nan 0.000 0.540 136 G N 0.500 109.308 108.800 0.014 0.000 2.667 136 G HA2 0.483 4.527 3.960 0.140 0.000 0.250 136 G HA3 0.483 4.527 3.960 0.140 0.000 0.250 136 G C 0.485 175.389 174.900 0.007 0.000 1.212 136 G CA -0.436 44.665 45.100 0.003 0.000 0.874 136 G HN 0.516 nan 8.290 nan 0.000 0.561 137 G N -0.736 108.058 108.800 -0.009 0.000 2.554 137 G HA2 0.476 4.520 3.960 0.140 0.000 0.238 137 G HA3 0.476 4.520 3.960 0.140 0.000 0.238 137 G C 0.367 175.266 174.900 -0.002 0.000 1.259 137 G CA 0.666 45.762 45.100 -0.008 0.000 0.843 137 G HN 1.021 nan 8.290 nan 0.000 0.582 138 T N -1.647 112.911 114.554 0.007 0.000 2.908 138 T HA 0.661 5.095 4.350 0.140 0.000 0.290 138 T C 0.538 175.241 174.700 0.005 0.000 1.034 138 T CA -0.158 61.958 62.100 0.026 0.000 1.010 138 T CB 1.503 70.394 68.868 0.038 0.000 1.068 138 T HN 0.856 nan 8.240 nan 0.000 0.481 139 T N -0.079 114.478 114.554 0.006 0.000 2.748 139 T HA 0.454 4.888 4.350 0.140 0.000 0.304 139 T C 1.880 176.575 174.700 -0.009 0.000 1.041 139 T CA -0.268 61.821 62.100 -0.018 0.000 1.033 139 T CB 0.160 69.002 68.868 -0.043 0.000 0.995 139 T HN 1.005 nan 8.240 nan 0.000 0.536 140 A N 1.374 124.183 122.820 -0.018 0.000 1.978 140 A HA -0.077 4.327 4.320 0.140 0.000 0.220 140 A C 1.901 179.482 177.584 -0.005 0.000 1.170 140 A CA 1.186 53.215 52.037 -0.015 0.000 0.636 140 A CB -0.597 18.391 19.000 -0.021 0.000 0.810 140 A HN 0.861 nan 8.150 nan 0.000 0.448 141 N N -0.712 117.992 118.700 0.007 0.000 2.282 141 N HA 0.138 4.962 4.740 0.140 0.000 0.240 141 N C -0.543 175.000 175.510 0.055 0.000 1.182 141 N CA 0.235 53.300 53.050 0.025 0.000 0.874 141 N CB 0.823 39.330 38.487 0.033 0.000 1.126 141 N HN 0.282 nan 8.380 nan 0.000 0.516 142 S N -0.186 115.548 115.700 0.057 0.000 2.542 142 S HA 0.307 4.861 4.470 0.140 0.000 0.293 142 S C 0.942 175.544 174.600 0.003 0.000 1.089 142 S CA -0.549 57.717 58.200 0.110 0.000 0.961 142 S CB 1.277 64.629 63.200 0.253 0.000 1.062 142 S HN 0.198 nan 8.310 nan 0.000 0.483 143 S N 2.397 117.999 115.700 -0.163 0.000 2.593 143 S HA 0.270 4.824 4.470 0.140 0.000 0.217 143 S C -0.296 174.058 174.600 -0.411 0.000 0.966 143 S CA 0.060 58.030 58.200 -0.384 0.000 0.914 143 S CB -0.332 62.485 63.200 -0.640 0.000 0.776 143 S HN 0.632 nan 8.310 nan 0.000 0.523 144 Y N 1.955 122.334 120.300 0.131 0.000 2.485 144 Y HA 0.661 5.294 4.550 0.140 0.000 0.345 144 Y C -2.656 173.378 175.900 0.223 0.000 0.998 144 Y CA -3.050 55.111 58.100 0.102 0.000 1.059 144 Y CB 1.329 39.724 38.460 -0.107 0.000 1.234 144 Y HN -0.019 nan 8.280 nan 0.000 0.461 145 P HA 0.404 nan 4.420 nan 0.000 0.279 145 P C -1.135 176.319 177.300 0.256 0.000 1.252 145 P CA -0.649 62.561 63.100 0.183 0.000 0.811 145 P CB 1.628 33.364 31.700 0.060 0.000 1.035 146 R N -0.887 119.701 120.500 0.146 0.000 2.668 146 R HA 0.642 5.066 4.340 0.140 0.000 0.272 146 R C -1.515 174.808 176.300 0.039 0.000 1.019 146 R CA -0.796 55.390 56.100 0.144 0.000 0.894 146 R CB 1.054 31.417 30.300 0.105 0.000 1.228 146 R HN 0.296 nan 8.270 nan 0.000 0.460 147 S N 1.320 117.074 115.700 0.089 0.000 2.601 147 S HA 0.292 4.846 4.470 0.140 0.000 0.312 147 S C -1.154 173.544 174.600 0.163 0.000 1.107 147 S CA -0.440 57.871 58.200 0.185 0.000 1.129 147 S CB 0.518 63.944 63.200 0.377 0.000 0.982 147 S HN 0.638 nan 8.310 nan 0.000 0.469 148 E N 4.446 124.682 120.200 0.061 0.000 2.321 148 E HA 0.350 4.784 4.350 0.140 0.000 0.281 148 E C -1.280 175.301 176.600 -0.032 0.000 0.910 148 E CA -0.625 55.711 56.400 -0.107 0.000 0.770 148 E CB 1.162 30.793 29.700 -0.115 0.000 1.225 148 E HN 0.574 nan 8.360 nan 0.000 0.417 149 L N 2.988 124.169 121.223 -0.069 0.000 2.417 149 L HA 0.452 4.876 4.340 0.140 0.000 0.268 149 L C 0.391 177.432 176.870 0.286 0.000 1.158 149 L CA -0.378 54.491 54.840 0.049 0.000 0.819 149 L CB 0.615 42.507 42.059 -0.278 0.000 1.112 149 L HN 0.295 nan 8.230 nan 0.000 0.458 150 R N 3.453 124.224 120.500 0.451 0.000 2.451 150 R HA 0.203 4.627 4.340 0.140 0.000 0.307 150 R C -0.736 175.807 176.300 0.405 0.000 0.965 150 R CA -0.573 55.761 56.100 0.390 0.000 0.865 150 R CB 1.444 31.778 30.300 0.055 0.000 1.174 150 R HN 0.715 nan 8.270 nan 0.000 0.455 151 E N 4.677 125.085 120.200 0.346 0.000 2.414 151 E HA 0.015 4.449 4.350 0.140 0.000 0.263 151 E C -0.623 175.938 176.600 -0.065 0.000 1.000 151 E CA 0.296 56.600 56.400 -0.160 0.000 0.914 151 E CB 0.574 30.225 29.700 -0.080 0.000 0.948 151 E HN 0.365 nan 8.360 nan 0.000 0.444 152 M N 6.715 126.265 119.600 -0.084 0.000 1.999 152 M HA 0.137 4.701 4.480 0.140 0.000 0.299 152 M C 0.718 177.081 176.300 0.106 0.000 0.900 152 M CA -0.326 54.964 55.300 -0.017 0.000 0.904 152 M CB 1.074 33.655 32.600 -0.032 0.000 1.477 152 M HN 0.703 nan 8.290 nan 0.000 0.403 153 L N 0.717 122.009 121.223 0.116 0.000 2.043 153 L HA -0.167 4.257 4.340 0.140 0.000 0.212 153 L C 0.881 177.885 176.870 0.223 0.000 1.075 153 L CA 1.514 56.448 54.840 0.157 0.000 0.752 153 L CB -0.183 41.925 42.059 0.081 0.000 0.891 153 L HN 0.625 nan 8.230 nan 0.000 0.432 154 D N -1.059 119.405 120.400 0.105 0.000 2.453 154 D HA 0.181 4.905 4.640 0.140 0.000 0.238 154 D C -1.937 174.357 176.300 -0.010 0.000 1.088 154 D CA -2.247 51.786 54.000 0.056 0.000 0.854 154 D CB 1.762 42.575 40.800 0.022 0.000 1.076 154 D HN -0.166 nan 8.370 nan 0.000 0.533 155 P HA -0.084 nan 4.420 nan 0.000 0.226 155 P C 0.874 178.132 177.300 -0.071 0.000 1.146 155 P CA 0.837 63.874 63.100 -0.105 0.000 0.773 155 P CB 0.234 31.821 31.700 -0.189 0.000 0.772 156 S N -3.543 112.124 115.700 -0.054 0.000 2.539 156 S HA 0.188 4.742 4.470 0.140 0.000 0.221 156 S C 0.547 175.121 174.600 -0.044 0.000 0.987 156 S CA -0.301 57.871 58.200 -0.045 0.000 0.929 156 S CB -0.545 62.634 63.200 -0.034 0.000 0.832 156 S HN -0.052 nan 8.310 nan 0.000 0.492 157 N N 1.354 120.026 118.700 -0.048 0.000 2.629 157 N HA 0.184 5.008 4.740 0.140 0.000 0.277 157 N C 0.342 175.809 175.510 -0.071 0.000 1.188 157 N CA 0.231 53.249 53.050 -0.053 0.000 0.835 157 N CB 1.641 40.106 38.487 -0.038 0.000 1.420 157 N HN 0.097 nan 8.380 nan 0.000 0.542 158 S N 2.356 117.996 115.700 -0.100 0.000 2.507 158 S HA -0.059 4.495 4.470 0.140 0.000 0.235 158 S C 1.001 175.512 174.600 -0.148 0.000 0.988 158 S CA 0.698 58.806 58.200 -0.153 0.000 0.944 158 S CB -0.131 62.953 63.200 -0.193 0.000 0.762 158 S HN 0.568 nan 8.310 nan 0.000 0.526 159 K N 0.833 121.173 120.400 -0.099 0.000 2.487 159 K HA 0.193 4.597 4.320 0.140 0.000 0.192 159 K C -0.409 176.153 176.600 -0.063 0.000 1.027 159 K CA 0.098 56.337 56.287 -0.080 0.000 1.054 159 K CB 0.175 32.638 32.500 -0.061 0.000 0.824 159 K HN 0.255 nan 8.250 nan 0.000 0.510 160 V N 2.743 122.624 119.914 -0.055 0.000 2.348 160 V HA 0.150 4.354 4.120 0.140 0.000 0.270 160 V C -0.572 175.506 176.094 -0.027 0.000 1.037 160 V CA -0.608 61.675 62.300 -0.030 0.000 0.872 160 V CB 0.554 32.371 31.823 -0.010 0.000 1.002 160 V HN 0.271 nan 8.190 nan 0.000 0.464 161 N N 3.650 122.330 118.700 -0.034 0.000 2.571 161 N HA 0.618 5.442 4.740 0.140 0.000 0.273 161 N C -0.996 174.489 175.510 -0.041 0.000 1.340 161 N CA -0.929 52.080 53.050 -0.068 0.000 0.789 161 N CB 1.827 40.235 38.487 -0.132 0.000 1.514 161 N HN 0.689 nan 8.380 nan 0.000 0.499 162 W N -0.176 121.066 121.300 -0.097 0.000 2.415 162 W HA 0.812 5.514 4.660 0.070 0.000 0.355 162 W C -0.119 176.369 176.519 -0.052 0.000 1.161 162 W CA -0.990 56.251 57.345 -0.174 0.000 1.315 162 W CB -0.000 29.205 29.460 -0.425 0.000 1.261 162 W HN 0.496 nan 8.180 nan 0.000 0.636 163 G N 0.068 109.028 108.800 0.267 0.000 2.705 163 G HA2 0.324 4.368 3.960 0.140 0.000 0.299 163 G HA3 0.324 4.368 3.960 0.140 0.000 0.299 163 G C 0.307 175.463 174.900 0.426 0.000 1.315 163 G CA -0.699 44.598 45.100 0.327 0.000 1.045 163 G HN 0.844 nan 8.290 nan 0.000 0.517 164 W N -0.702 120.838 121.300 0.400 0.000 2.425 164 W HA 0.069 4.804 4.660 0.125 0.000 0.277 164 W C 0.204 176.909 176.519 0.311 0.000 1.231 164 W CA 0.030 57.577 57.345 0.337 0.000 1.248 164 W CB -0.405 29.224 29.460 0.281 0.000 1.117 164 W HN 0.348 nan 8.180 nan 0.000 0.568 165 Q N 0.894 120.322 119.800 -0.620 0.000 2.306 165 Q HA 0.465 4.889 4.340 0.140 0.000 0.241 165 Q C 0.618 176.576 176.000 -0.069 0.000 0.948 165 Q CA 0.707 56.129 55.803 -0.636 0.000 0.886 165 Q CB 1.296 29.486 28.738 -0.914 0.000 1.227 165 Q HN 0.243 nan 8.270 nan 0.000 0.457 166 G N 0.662 109.390 108.800 -0.119 0.000 2.698 166 G HA2 -0.189 3.855 3.960 0.140 0.000 0.225 166 G HA3 -0.189 3.855 3.960 0.140 0.000 0.225 166 G C -0.841 173.897 174.900 -0.269 0.000 1.345 166 G CA -0.695 44.303 45.100 -0.170 0.000 0.871 166 G HN 0.548 nan 8.290 nan 0.000 0.540 167 T N 0.839 115.098 114.554 -0.492 0.000 2.823 167 T HA 0.712 5.146 4.350 0.140 0.000 0.279 167 T C -0.744 173.482 174.700 -0.790 0.000 0.998 167 T CA -0.245 61.590 62.100 -0.440 0.000 0.994 167 T CB 1.320 70.052 68.868 -0.228 0.000 0.960 167 T HN 0.727 nan 8.240 nan 0.000 0.448 168 H N 0.623 119.607 119.070 -0.144 0.000 3.018 168 H HA 0.518 5.151 4.556 0.128 0.000 0.334 168 H C -0.678 174.580 175.328 -0.117 0.000 0.983 168 H CA -0.597 55.233 56.048 -0.363 0.000 1.363 168 H CB 1.462 30.656 29.762 -0.947 0.000 1.668 168 H HN 0.466 nan 8.280 nan 0.000 0.513 169 T N 3.642 118.141 114.554 -0.091 0.000 2.881 169 T HA 0.390 4.824 4.350 0.140 0.000 0.290 169 T C -0.584 173.895 174.700 -0.369 0.000 1.000 169 T CA -0.744 61.303 62.100 -0.087 0.000 0.978 169 T CB 1.361 70.154 68.868 -0.125 0.000 0.997 169 T HN 0.493 nan 8.240 nan 0.000 0.443 170 M N 3.386 122.635 119.600 -0.584 0.000 2.311 170 M HA 0.580 5.144 4.480 0.140 0.000 0.325 170 M C -1.473 174.671 176.300 -0.259 0.000 1.061 170 M CA -0.527 54.378 55.300 -0.659 0.000 0.957 170 M CB 1.176 33.042 32.600 -1.223 0.000 1.646 170 M HN 0.383 nan 8.290 nan 0.000 0.434 171 K N 5.064 125.385 120.400 -0.131 0.000 2.316 171 K HA 0.778 5.182 4.320 0.140 0.000 0.251 171 K C -1.631 174.978 176.600 0.015 0.000 0.934 171 K CA -0.808 55.453 56.287 -0.042 0.000 0.802 171 K CB 2.314 34.799 32.500 -0.025 0.000 1.171 171 K HN 0.646 nan 8.250 nan 0.000 0.426 172 L N -1.352 119.898 121.223 0.044 0.000 2.568 172 L HA 0.687 5.111 4.340 0.140 0.000 0.257 172 L C -0.917 176.024 176.870 0.118 0.000 1.024 172 L CA -0.673 54.220 54.840 0.089 0.000 0.854 172 L CB 1.901 44.007 42.059 0.078 0.000 1.460 172 L HN 0.583 nan 8.230 nan 0.000 0.409 173 S N -0.920 114.865 115.700 0.142 0.000 2.536 173 S HA 1.050 5.604 4.470 0.140 0.000 0.287 173 S C -0.326 174.352 174.600 0.131 0.000 1.101 173 S CA 0.009 58.290 58.200 0.135 0.000 0.950 173 S CB 1.556 64.824 63.200 0.114 0.000 1.056 173 S HN 1.741 nan 8.310 nan 0.000 0.481 174 G N 1.066 109.816 108.800 -0.084 0.000 2.490 174 G HA2 0.720 4.764 3.960 0.140 0.000 0.308 174 G HA3 0.720 4.764 3.960 0.140 0.000 0.308 174 G C -2.081 172.318 174.900 -0.836 0.000 1.286 174 G CA -0.826 44.136 45.100 -0.229 0.000 0.825 174 G HN 1.090 nan 8.290 nan 0.000 0.479 175 K N -1.471 118.550 120.400 -0.631 0.000 2.575 175 K HA 0.720 5.124 4.320 0.140 0.000 0.279 175 K C -1.538 174.886 176.600 -0.294 0.000 0.969 175 K CA -0.831 55.090 56.287 -0.610 0.000 0.868 175 K CB 1.761 34.130 32.500 -0.218 0.000 1.457 175 K HN 0.434 nan 8.250 nan 0.000 0.426 176 T N 1.478 115.837 114.554 -0.326 0.000 2.771 176 T HA 0.282 4.716 4.350 0.140 0.000 0.281 176 T C 0.477 175.083 174.700 -0.157 0.000 0.982 176 T CA -0.679 61.208 62.100 -0.354 0.000 0.978 176 T CB 1.565 69.877 68.868 -0.926 0.000 0.930 176 T HN 0.443 nan 8.240 nan 0.000 0.447 177 V N 2.373 122.260 119.914 -0.046 0.000 2.922 177 V HA 0.253 4.457 4.120 0.140 0.000 0.242 177 V C 0.606 176.743 176.094 0.071 0.000 1.094 177 V CA 0.631 62.947 62.300 0.026 0.000 1.106 177 V CB 0.263 32.110 31.823 0.040 0.000 0.799 177 V HN 0.786 nan 8.190 nan 0.000 0.474 178 Q N -0.147 119.705 119.800 0.085 0.000 2.309 178 Q HA 0.572 4.996 4.340 0.140 0.000 0.273 178 Q C -2.004 174.066 176.000 0.118 0.000 1.040 178 Q CA -0.433 55.441 55.803 0.118 0.000 0.834 178 Q CB 2.341 31.169 28.738 0.151 0.000 1.345 178 Q HN 0.326 nan 8.270 nan 0.000 0.414 179 L N 4.144 125.440 121.223 0.123 0.000 2.322 179 L HA 0.711 5.135 4.340 0.140 0.000 0.269 179 L C -2.082 174.838 176.870 0.084 0.000 1.012 179 L CA -2.021 52.886 54.840 0.112 0.000 0.815 179 L CB 1.953 44.097 42.059 0.141 0.000 1.295 179 L HN 0.631 nan 8.230 nan 0.000 0.438 180 P HA 0.192 nan 4.420 nan 0.000 0.293 180 P C 0.140 177.463 177.300 0.038 0.000 1.304 180 P CA -0.444 62.679 63.100 0.039 0.000 0.767 180 P CB 0.818 32.520 31.700 0.003 0.000 1.247 181 S N -0.213 115.508 115.700 0.035 0.000 2.400 181 S HA -0.149 4.405 4.470 0.140 0.000 0.232 181 S C 1.954 176.565 174.600 0.019 0.000 1.025 181 S CA 1.963 60.182 58.200 0.032 0.000 0.993 181 S CB -1.062 62.158 63.200 0.033 0.000 0.808 181 S HN 0.739 nan 8.310 nan 0.000 0.478 182 S N 0.914 116.617 115.700 0.005 0.000 2.442 182 S HA 0.101 4.655 4.470 0.140 0.000 0.236 182 S C 1.612 176.204 174.600 -0.014 0.000 1.007 182 S CA 1.036 59.228 58.200 -0.012 0.000 0.965 182 S CB -0.781 62.392 63.200 -0.045 0.000 0.773 182 S HN 0.894 nan 8.310 nan 0.000 0.504 183 G N 0.871 109.674 108.800 0.005 0.000 2.198 183 G HA2 -0.289 3.755 3.960 0.140 0.000 0.260 183 G HA3 -0.289 3.755 3.960 0.140 0.000 0.260 183 G C -0.187 174.722 174.900 0.016 0.000 1.025 183 G CA 0.565 45.678 45.100 0.023 0.000 0.769 183 G HN 0.822 nan 8.290 nan 0.000 0.507 184 K N 0.032 120.427 120.400 -0.008 0.000 2.535 184 K HA 0.694 5.098 4.320 0.140 0.000 0.250 184 K C -0.064 176.497 176.600 -0.065 0.000 0.948 184 K CA -1.080 55.188 56.287 -0.032 0.000 0.796 184 K CB 1.452 33.897 32.500 -0.092 0.000 1.216 184 K HN 0.634 nan 8.250 nan 0.000 0.432 185 I N 0.921 121.496 120.570 0.008 0.000 3.074 185 I HA 0.570 4.824 4.170 0.140 0.000 0.310 185 I C -1.224 174.888 176.117 -0.008 0.000 1.153 185 I CA -1.295 59.976 61.300 -0.048 0.000 0.993 185 I CB 2.131 40.137 38.000 0.009 0.000 1.237 185 I HN 0.475 nan 8.210 nan 0.000 0.443 186 I N 3.412 123.966 120.570 -0.027 0.000 2.378 186 I HA 0.273 4.527 4.170 0.140 0.000 0.291 186 I C 0.826 176.988 176.117 0.076 0.000 0.992 186 I CA -0.652 60.685 61.300 0.061 0.000 1.154 186 I CB 2.044 40.133 38.000 0.149 0.000 1.315 186 I HN 0.636 nan 8.210 nan 0.000 0.448 187 V N 2.725 122.662 119.914 0.038 0.000 3.643 187 V HA 0.672 4.876 4.120 0.140 0.000 0.280 187 V C 0.462 176.539 176.094 -0.028 0.000 1.351 187 V CA 0.245 62.533 62.300 -0.019 0.000 1.073 187 V CB 0.197 32.009 31.823 -0.019 0.000 0.863 187 V HN 0.693 nan 8.190 nan 0.000 0.436 188 A N -0.069 122.766 122.820 0.025 0.000 2.594 188 A HA 0.810 5.214 4.320 0.140 0.000 0.296 188 A C -1.247 176.406 177.584 0.115 0.000 1.061 188 A CA -0.632 51.442 52.037 0.062 0.000 0.689 188 A CB 1.654 20.684 19.000 0.050 0.000 1.280 188 A HN 0.391 nan 8.150 nan 0.000 0.406 189 Q N 0.336 120.247 119.800 0.184 0.000 2.462 189 Q HA 0.611 5.035 4.340 0.140 0.000 0.285 189 Q C -1.482 174.673 176.000 0.259 0.000 1.035 189 Q CA -0.698 55.207 55.803 0.171 0.000 0.799 189 Q CB 2.682 31.503 28.738 0.139 0.000 1.452 189 Q HN 0.667 nan 8.270 nan 0.000 0.404 190 I N 1.288 121.923 120.570 0.108 0.000 2.378 190 I HA 0.297 4.551 4.170 0.140 0.000 0.291 190 I C -0.603 175.402 176.117 -0.186 0.000 0.992 190 I CA -0.639 60.643 61.300 -0.030 0.000 1.154 190 I CB 1.090 39.011 38.000 -0.132 0.000 1.315 190 I HN 0.438 nan 8.210 nan 0.000 0.448 191 H N 4.841 123.627 119.070 -0.474 0.000 2.466 191 H HA 0.465 5.104 4.556 0.139 0.000 0.338 191 H C -0.140 174.815 175.328 -0.622 0.000 1.091 191 H CA -0.378 55.320 56.048 -0.584 0.000 1.207 191 H CB 2.031 31.259 29.762 -0.889 0.000 1.466 191 H HN 0.751 nan 8.280 nan 0.000 0.493 192 G N 3.273 111.951 108.800 -0.204 0.000 2.572 192 G HA2 0.447 4.491 3.960 0.140 0.000 0.261 192 G HA3 0.447 4.491 3.960 0.140 0.000 0.261 192 G C -0.669 174.191 174.900 -0.067 0.000 1.197 192 G CA -0.413 44.563 45.100 -0.207 0.000 0.870 192 G HN 0.634 nan 8.290 nan 0.000 0.548 193 I N 0.048 120.498 120.570 -0.200 0.000 2.842 193 I HA 0.275 4.529 4.170 0.140 0.000 0.297 193 I C -0.502 175.534 176.117 -0.133 0.000 1.380 193 I CA -1.169 60.095 61.300 -0.061 0.000 1.018 193 I CB 2.017 40.061 38.000 0.074 0.000 1.311 193 I HN 0.314 nan 8.210 nan 0.000 0.439 194 M N 4.015 123.565 119.600 -0.082 0.000 2.226 194 M HA 0.145 4.709 4.480 0.140 0.000 0.324 194 M C 0.801 177.054 176.300 -0.077 0.000 1.112 194 M CA 0.197 55.447 55.300 -0.084 0.000 1.176 194 M CB 0.022 32.585 32.600 -0.062 0.000 1.430 194 M HN 0.525 nan 8.290 nan 0.000 0.462 195 D N 1.363 121.724 120.400 -0.065 0.000 2.190 195 D HA -0.181 4.543 4.640 0.140 0.000 0.200 195 D C 1.075 177.348 176.300 -0.044 0.000 0.992 195 D CA 1.589 55.559 54.000 -0.049 0.000 0.854 195 D CB -0.185 40.598 40.800 -0.029 0.000 0.936 195 D HN 0.647 nan 8.370 nan 0.000 0.462 196 D N -1.330 119.045 120.400 -0.043 0.000 2.328 196 D HA 0.112 4.836 4.640 0.140 0.000 0.226 196 D C 1.505 177.778 176.300 -0.045 0.000 1.066 196 D CA 0.801 54.777 54.000 -0.039 0.000 0.861 196 D CB -0.047 40.732 40.800 -0.034 0.000 0.912 196 D HN 0.228 nan 8.370 nan 0.000 0.521 197 G N -0.543 108.227 108.800 -0.051 0.000 2.195 197 G HA2 -0.278 3.766 3.960 0.140 0.000 0.246 197 G HA3 -0.278 3.766 3.960 0.140 0.000 0.246 197 G C 0.525 175.395 174.900 -0.049 0.000 0.984 197 G CA 0.290 45.355 45.100 -0.057 0.000 0.633 197 G HN 0.478 nan 8.290 nan 0.000 0.525 198 T N 1.214 115.743 114.554 -0.041 0.000 2.932 198 T HA 0.248 4.682 4.350 0.140 0.000 0.312 198 T C 0.697 175.385 174.700 -0.020 0.000 1.071 198 T CA 0.289 62.369 62.100 -0.033 0.000 1.128 198 T CB 0.772 69.620 68.868 -0.034 0.000 0.984 198 T HN 0.466 nan 8.240 nan 0.000 0.549 199 N N 0.531 119.227 118.700 -0.007 0.000 2.441 199 N HA 0.343 5.167 4.740 0.140 0.000 0.251 199 N C -0.412 175.119 175.510 0.034 0.000 1.242 199 N CA -0.299 52.770 53.050 0.032 0.000 0.898 199 N CB 0.327 38.837 38.487 0.039 0.000 1.100 199 N HN 0.738 nan 8.380 nan 0.000 0.443 200 A N 3.423 126.294 122.820 0.084 0.000 2.530 200 A HA 0.677 5.081 4.320 0.140 0.000 0.288 200 A C -2.742 174.869 177.584 0.045 0.000 1.172 200 A CA -1.256 50.793 52.037 0.020 0.000 0.733 200 A CB 1.236 20.208 19.000 -0.046 0.000 1.320 200 A HN 0.458 nan 8.150 nan 0.000 0.419 201 P HA 0.298 nan 4.420 nan 0.000 0.272 201 P C -2.585 174.557 177.300 -0.264 0.000 1.223 201 P CA -0.873 62.187 63.100 -0.067 0.000 0.784 201 P CB -0.251 31.454 31.700 0.009 0.000 0.923 202 P HA 0.010 nan 4.420 nan 0.000 0.269 202 P C 0.149 177.320 177.300 -0.215 0.000 1.209 202 P CA 0.004 62.753 63.100 -0.585 0.000 0.776 202 P CB 0.554 32.040 31.700 -0.357 0.000 0.876 203 L N 3.992 125.046 121.223 -0.282 0.000 2.262 203 L HA 0.201 4.625 4.340 0.140 0.000 0.197 203 L C 0.171 176.813 176.870 -0.381 0.000 1.073 203 L CA 1.480 56.050 54.840 -0.449 0.000 0.800 203 L CB 0.237 41.838 42.059 -0.764 0.000 0.987 203 L HN 0.077 nan 8.230 nan 0.000 0.470 204 V N 1.009 120.762 119.914 -0.269 0.000 2.588 204 V HA 0.439 4.643 4.120 0.140 0.000 0.304 204 V C -0.802 175.254 176.094 -0.063 0.000 1.042 204 V CA -0.740 61.464 62.300 -0.160 0.000 0.877 204 V CB 1.635 33.394 31.823 -0.107 0.000 0.996 204 V HN 0.145 nan 8.190 nan 0.000 0.425 205 K N 3.135 123.512 120.400 -0.040 0.000 2.463 205 K HA 0.760 5.164 4.320 0.140 0.000 0.255 205 K C -0.546 176.066 176.600 0.020 0.000 0.942 205 K CA -0.484 55.815 56.287 0.020 0.000 0.814 205 K CB 2.380 34.901 32.500 0.036 0.000 1.122 205 K HN 0.771 nan 8.250 nan 0.000 0.425 206 A N 3.189 126.032 122.820 0.038 0.000 2.506 206 A HA 0.319 4.723 4.320 0.140 0.000 0.320 206 A C -0.178 177.426 177.584 0.034 0.000 1.424 206 A CA -0.561 51.488 52.037 0.019 0.000 1.044 206 A CB 0.019 19.012 19.000 -0.012 0.000 1.140 206 A HN 0.456 nan 8.150 nan 0.000 0.538 207 V N 3.592 123.531 119.914 0.042 0.000 2.385 207 V HA 0.244 4.448 4.120 0.140 0.000 0.269 207 V C -0.269 175.864 176.094 0.065 0.000 1.043 207 V CA -0.177 62.153 62.300 0.049 0.000 0.906 207 V CB 0.431 32.279 31.823 0.042 0.000 0.995 207 V HN 0.723 nan 8.190 nan 0.000 0.467 208 F N 5.414 125.333 119.950 -0.052 0.000 2.408 208 F HA 0.566 5.171 4.527 0.130 0.000 0.344 208 F C 0.239 176.033 175.800 -0.010 0.000 1.112 208 F CA 0.032 58.005 58.000 -0.046 0.000 1.096 208 F CB 0.931 39.894 39.000 -0.062 0.000 1.129 208 F HN 0.513 nan 8.300 nan 0.000 0.486 209 Q N 3.083 122.422 119.800 -0.768 0.000 2.484 209 Q HA 0.180 4.604 4.340 0.140 0.000 0.285 209 Q C -1.545 173.912 176.000 -0.904 0.000 1.097 209 Q CA -1.243 54.230 55.803 -0.550 0.000 0.802 209 Q CB 1.996 30.588 28.738 -0.242 0.000 1.444 209 Q HN 0.519 nan 8.270 nan 0.000 0.429 210 D N 0.036 120.230 120.400 -0.343 0.000 2.357 210 D HA 0.234 4.958 4.640 0.140 0.000 0.265 210 D C 0.618 176.820 176.300 -0.165 0.000 1.334 210 D CA 1.534 55.439 54.000 -0.158 0.000 0.984 210 D CB -0.388 40.439 40.800 0.045 0.000 1.077 210 D HN 0.772 nan 8.370 nan 0.000 0.514 211 G N 3.158 111.834 108.800 -0.207 0.000 2.260 211 G HA2 -0.158 3.886 3.960 0.140 0.000 0.179 211 G HA3 -0.158 3.886 3.960 0.140 0.000 0.179 211 G C 0.041 174.869 174.900 -0.119 0.000 1.002 211 G CA 0.054 45.089 45.100 -0.109 0.000 0.677 211 G HN 0.712 nan 8.290 nan 0.000 0.486 212 Q N -0.110 119.554 119.800 -0.227 0.000 2.403 212 Q HA 0.598 5.022 4.340 0.140 0.000 0.267 212 Q C -2.062 173.836 176.000 -0.171 0.000 0.991 212 Q CA -0.951 54.786 55.803 -0.110 0.000 0.906 212 Q CB 1.606 30.308 28.738 -0.060 0.000 1.422 212 Q HN 0.356 nan 8.270 nan 0.000 0.400 213 L N 3.361 124.595 121.223 0.019 0.000 2.307 213 L HA 0.596 5.020 4.340 0.140 0.000 0.284 213 L C -1.348 175.667 176.870 0.242 0.000 1.023 213 L CA 0.104 54.978 54.840 0.056 0.000 0.810 213 L CB 1.550 43.610 42.059 0.001 0.000 1.231 213 L HN 0.914 nan 8.230 nan 0.000 0.423 214 D N 5.619 126.127 120.400 0.180 0.000 2.453 214 D HA 0.292 5.016 4.640 0.140 0.000 0.238 214 D C -0.473 175.886 176.300 0.099 0.000 1.088 214 D CA -0.238 53.864 54.000 0.169 0.000 0.854 214 D CB 0.805 41.725 40.800 0.200 0.000 1.076 214 D HN 0.466 nan 8.370 nan 0.000 0.533 215 M N 3.357 123.042 119.600 0.142 0.000 2.497 215 M HA 0.170 4.734 4.480 0.140 0.000 0.336 215 M C 0.040 176.322 176.300 -0.029 0.000 1.378 215 M CA -0.246 55.105 55.300 0.086 0.000 1.375 215 M CB 0.546 33.260 32.600 0.191 0.000 1.337 215 M HN 0.142 nan 8.290 nan 0.000 0.461 216 Q N 1.960 121.709 119.800 -0.085 0.000 2.286 216 Q HA 0.425 4.849 4.340 0.140 0.000 0.257 216 Q C -0.726 175.169 176.000 -0.176 0.000 0.941 216 Q CA -0.303 55.380 55.803 -0.199 0.000 0.912 216 Q CB 1.864 30.477 28.738 -0.210 0.000 1.192 216 Q HN 0.455 nan 8.270 nan 0.000 0.410 217 V N 3.192 122.983 119.914 -0.205 0.000 2.409 217 V HA 0.217 4.421 4.120 0.140 0.000 0.291 217 V C -0.114 175.879 176.094 -0.167 0.000 1.020 217 V CA -0.942 61.237 62.300 -0.202 0.000 0.848 217 V CB 1.438 33.148 31.823 -0.188 0.000 0.990 217 V HN 0.650 nan 8.190 nan 0.000 0.430 218 K N 3.299 123.613 120.400 -0.143 0.000 2.436 218 K HA 0.098 4.502 4.320 0.140 0.000 0.275 218 K C 1.063 177.753 176.600 0.149 0.000 0.999 218 K CA 0.482 56.786 56.287 0.028 0.000 0.980 218 K CB 0.683 33.285 32.500 0.169 0.000 0.919 218 K HN 0.709 nan 8.250 nan 0.000 0.484 219 Q N 1.579 121.494 119.800 0.192 0.000 2.033 219 Q HA -0.003 4.421 4.340 0.140 0.000 0.196 219 Q C -0.135 176.143 176.000 0.463 0.000 0.970 219 Q CA 0.894 56.840 55.803 0.239 0.000 0.828 219 Q CB 0.187 28.997 28.738 0.120 0.000 0.895 219 Q HN 0.532 nan 8.270 nan 0.000 0.440 220 N N -0.226 118.651 118.700 0.296 0.000 2.362 220 N HA 0.071 4.895 4.740 0.140 0.000 0.298 220 N C 0.121 175.378 175.510 -0.422 0.000 1.048 220 N CA -0.023 53.032 53.050 0.008 0.000 0.858 220 N CB 1.809 40.262 38.487 -0.056 0.000 1.218 220 N HN 0.069 nan 8.380 nan 0.000 0.488 221 S N -0.241 114.759 115.700 -1.166 0.000 2.515 221 S HA -0.144 4.410 4.470 0.140 0.000 0.231 221 S C 0.736 174.872 174.600 -0.773 0.000 0.987 221 S CA 0.764 57.909 58.200 -1.759 0.000 0.936 221 S CB -0.200 62.065 63.200 -1.560 0.000 0.766 221 S HN 0.630 nan 8.310 nan 0.000 0.528 222 D N -0.008 120.119 120.400 -0.455 0.000 2.339 222 D HA 0.282 5.006 4.640 0.140 0.000 0.217 222 D C 1.421 177.616 176.300 -0.175 0.000 1.050 222 D CA 0.503 54.346 54.000 -0.262 0.000 0.856 222 D CB -0.563 40.124 40.800 -0.189 0.000 0.922 222 D HN 0.516 nan 8.370 nan 0.000 0.518 223 G N 0.183 108.881 108.800 -0.171 0.000 2.176 223 G HA2 -0.301 3.743 3.960 0.140 0.000 0.253 223 G HA3 -0.301 3.743 3.960 0.140 0.000 0.253 223 G C 0.619 175.498 174.900 -0.036 0.000 0.979 223 G CA 0.715 45.773 45.100 -0.070 0.000 0.641 223 G HN 0.799 nan 8.290 nan 0.000 0.530 224 T N -1.379 113.144 114.554 -0.052 0.000 2.770 224 T HA 0.723 5.157 4.350 0.140 0.000 0.281 224 T C 1.572 176.268 174.700 -0.006 0.000 0.981 224 T CA 0.949 63.032 62.100 -0.028 0.000 0.955 224 T CB 1.541 70.386 68.868 -0.039 0.000 1.060 224 T HN 2.332 nan 8.240 nan 0.000 0.531 225 G N 0.742 109.544 108.800 0.003 0.000 2.598 225 G HA2 0.038 4.082 3.960 0.140 0.000 0.244 225 G HA3 0.038 4.082 3.960 0.140 0.000 0.244 225 G C 0.091 175.007 174.900 0.026 0.000 1.302 225 G CA 0.322 45.433 45.100 0.017 0.000 0.903 225 G HN 1.980 nan 8.290 nan 0.000 0.575 226 S N -1.119 114.600 115.700 0.032 0.000 2.855 226 S HA 0.786 5.340 4.470 0.140 0.000 0.308 226 S C -0.753 173.848 174.600 0.001 0.000 1.077 226 S CA 0.083 58.301 58.200 0.030 0.000 0.896 226 S CB 2.069 65.300 63.200 0.051 0.000 1.339 226 S HN 0.845 nan 8.310 nan 0.000 0.602 227 D N 0.000 120.364 120.400 -0.061 0.000 2.269 227 D HA 0.561 5.285 4.640 0.140 0.000 0.244 227 D C -1.076 175.072 176.300 -0.254 0.000 0.992 227 D CA -0.545 53.344 54.000 -0.185 0.000 0.894 227 D CB 1.663 42.273 40.800 -0.317 0.000 1.248 227 D HN 0.382 nan 8.370 nan 0.000 0.468 228 V N 2.983 122.766 119.914 -0.218 0.000 2.427 228 V HA 0.091 4.295 4.120 0.140 0.000 0.268 228 V C 0.227 176.118 176.094 -0.339 0.000 1.046 228 V CA -0.274 61.917 62.300 -0.182 0.000 0.970 228 V CB 0.122 31.881 31.823 -0.106 0.000 1.001 228 V HN 0.496 nan 8.190 nan 0.000 0.476 229 H N 4.333 123.278 119.070 -0.208 0.000 2.511 229 H HA 0.401 5.046 4.556 0.148 0.000 0.346 229 H C -0.360 174.665 175.328 -0.504 0.000 1.128 229 H CA -0.272 55.506 56.048 -0.449 0.000 1.342 229 H CB 1.175 30.511 29.762 -0.711 0.000 1.470 229 H HN 0.586 nan 8.280 nan 0.000 0.546 230 N N 3.016 121.443 118.700 -0.455 0.000 2.577 230 N HA 0.089 4.913 4.740 0.140 0.000 0.275 230 N C -1.264 173.985 175.510 -0.435 0.000 1.091 230 N CA -0.286 52.535 53.050 -0.383 0.000 0.843 230 N CB 1.375 39.769 38.487 -0.154 0.000 1.295 230 N HN 0.461 nan 8.380 nan 0.000 0.530 231 Y N 1.006 121.153 120.300 -0.255 0.000 2.313 231 Y HA 0.395 5.038 4.550 0.155 0.000 0.332 231 Y C -0.066 175.582 175.900 -0.419 0.000 1.071 231 Y CA -0.606 57.380 58.100 -0.191 0.000 1.169 231 Y CB 0.808 39.199 38.460 -0.115 0.000 1.192 231 Y HN 0.312 nan 8.280 nan 0.000 0.487 232 F N 1.819 121.860 119.950 0.152 0.000 2.434 232 F HA 0.303 4.906 4.527 0.127 0.000 0.367 232 F C 0.092 175.927 175.800 0.058 0.000 1.093 232 F CA -1.124 56.926 58.000 0.084 0.000 1.085 232 F CB 1.072 40.106 39.000 0.056 0.000 1.322 232 F HN 0.341 nan 8.300 nan 0.000 0.452 233 T N -1.458 113.188 114.554 0.155 0.000 2.922 233 T HA 0.638 5.072 4.350 0.140 0.000 0.285 233 T C 0.954 175.701 174.700 0.078 0.000 1.005 233 T CA 0.014 62.158 62.100 0.074 0.000 1.061 233 T CB 1.697 70.569 68.868 0.007 0.000 1.007 233 T HN 1.010 nan 8.240 nan 0.000 0.502 234 G N 1.452 110.280 108.800 0.048 0.000 2.218 234 G HA2 -0.179 3.865 3.960 0.140 0.000 0.216 234 G HA3 -0.179 3.865 3.960 0.140 0.000 0.216 234 G C 0.032 174.980 174.900 0.081 0.000 0.994 234 G CA -0.353 44.781 45.100 0.057 0.000 0.637 234 G HN 0.873 nan 8.290 nan 0.000 0.505 235 I N 2.638 123.264 120.570 0.094 0.000 2.363 235 I HA 0.317 4.571 4.170 0.140 0.000 0.292 235 I C 0.436 176.648 176.117 0.158 0.000 1.075 235 I CA -0.241 61.158 61.300 0.166 0.000 1.333 235 I CB 0.777 38.903 38.000 0.209 0.000 1.415 235 I HN -0.112 nan 8.210 nan 0.000 0.502 236 K N 5.290 125.826 120.400 0.227 0.000 2.139 236 K HA 0.455 4.859 4.320 0.140 0.000 0.243 236 K C -0.521 176.338 176.600 0.432 0.000 0.983 236 K CA -1.331 55.092 56.287 0.228 0.000 0.890 236 K CB 1.694 34.281 32.500 0.145 0.000 1.090 236 K HN 0.291 nan 8.250 nan 0.000 0.445 237 L N 1.291 122.763 121.223 0.414 0.000 2.640 237 L HA -0.008 4.416 4.340 0.140 0.000 0.280 237 L C 1.238 178.230 176.870 0.204 0.000 1.229 237 L CA 2.250 57.309 54.840 0.365 0.000 0.919 237 L CB -0.475 41.737 42.059 0.255 0.000 1.168 237 L HN 1.006 nan 8.230 nan 0.000 0.496 238 G N 2.268 111.146 108.800 0.130 0.000 2.241 238 G HA2 -0.257 3.787 3.960 0.140 0.000 0.244 238 G HA3 -0.257 3.787 3.960 0.140 0.000 0.244 238 G C 0.239 175.171 174.900 0.054 0.000 0.998 238 G CA 0.138 45.279 45.100 0.069 0.000 0.621 238 G HN 0.639 nan 8.290 nan 0.000 0.519 239 D N 0.720 121.187 120.400 0.112 0.000 2.382 239 D HA 0.407 5.131 4.640 0.140 0.000 0.240 239 D C 0.565 176.869 176.300 0.008 0.000 1.146 239 D CA -0.302 53.754 54.000 0.093 0.000 0.897 239 D CB 0.934 41.841 40.800 0.179 0.000 1.197 239 D HN 0.144 nan 8.370 nan 0.000 0.432 240 L N 3.605 124.804 121.223 -0.040 0.000 2.265 240 L HA 0.248 4.672 4.340 0.140 0.000 0.288 240 L C -1.015 175.827 176.870 -0.047 0.000 1.058 240 L CA -0.485 54.266 54.840 -0.149 0.000 0.809 240 L CB -0.292 41.680 42.059 -0.145 0.000 1.179 240 L HN 0.372 nan 8.230 nan 0.000 0.429 241 Y N 3.256 123.591 120.300 0.059 0.000 2.409 241 Y HA 0.531 5.170 4.550 0.148 0.000 0.339 241 Y C -0.109 175.807 175.900 0.028 0.000 1.033 241 Y CA -1.256 56.870 58.100 0.043 0.000 1.094 241 Y CB 0.868 39.361 38.460 0.054 0.000 1.210 241 Y HN 0.460 nan 8.280 nan 0.000 0.456 242 N N 4.291 123.109 118.700 0.196 0.000 2.417 242 N HA 0.383 5.207 4.740 0.140 0.000 0.274 242 N C -1.540 174.020 175.510 0.084 0.000 0.987 242 N CA -0.504 52.617 53.050 0.119 0.000 0.912 242 N CB 2.140 40.663 38.487 0.059 0.000 1.177 242 N HN 0.803 nan 8.380 nan 0.000 0.490 243 M N 1.388 121.035 119.600 0.078 0.000 2.530 243 M HA 0.363 4.927 4.480 0.140 0.000 0.307 243 M C -1.386 174.913 176.300 -0.001 0.000 1.161 243 M CA -0.531 54.773 55.300 0.008 0.000 0.903 243 M CB 2.560 35.171 32.600 0.019 0.000 1.711 243 M HN 0.447 nan 8.290 nan 0.000 0.451 244 E N 4.014 124.202 120.200 -0.019 0.000 2.292 244 E HA 0.577 5.011 4.350 0.140 0.000 0.272 244 E C -1.949 174.666 176.600 0.026 0.000 0.881 244 E CA -0.599 55.797 56.400 -0.007 0.000 0.754 244 E CB 2.100 31.801 29.700 0.001 0.000 1.201 244 E HN 0.736 nan 8.360 nan 0.000 0.425 245 I N 3.968 124.564 120.570 0.043 0.000 2.447 245 I HA 0.461 4.715 4.170 0.140 0.000 0.287 245 I C -0.388 175.865 176.117 0.226 0.000 1.023 245 I CA -0.701 60.690 61.300 0.152 0.000 1.083 245 I CB 1.818 39.952 38.000 0.223 0.000 1.245 245 I HN 0.358 nan 8.210 nan 0.000 0.434 246 R N 5.496 126.154 120.500 0.263 0.000 2.621 246 R HA 0.758 5.182 4.340 0.140 0.000 0.292 246 R C -1.936 174.586 176.300 0.370 0.000 0.969 246 R CA -0.526 55.742 56.100 0.280 0.000 0.887 246 R CB 2.273 32.680 30.300 0.178 0.000 1.180 246 R HN 0.424 nan 8.270 nan 0.000 0.450 247 V N 3.378 123.503 119.914 0.352 0.000 2.417 247 V HA 0.430 4.634 4.120 0.140 0.000 0.291 247 V C -0.562 175.746 176.094 0.357 0.000 1.024 247 V CA -0.424 62.125 62.300 0.415 0.000 0.861 247 V CB 1.942 34.050 31.823 0.476 0.000 0.985 247 V HN 0.842 nan 8.190 nan 0.000 0.436 248 T N 3.474 118.255 114.554 0.378 0.000 2.847 248 T HA 0.323 4.757 4.350 0.140 0.000 0.291 248 T C -0.481 174.366 174.700 0.244 0.000 0.998 248 T CA -0.382 61.860 62.100 0.237 0.000 0.967 248 T CB 0.726 69.678 68.868 0.141 0.000 0.954 248 T HN 0.784 nan 8.240 nan 0.000 0.441 249 D N 2.641 123.159 120.400 0.196 0.000 2.697 249 D HA -0.184 4.540 4.640 0.140 0.000 0.235 249 D C 1.275 177.797 176.300 0.370 0.000 1.167 249 D CA 1.907 56.052 54.000 0.242 0.000 0.656 249 D CB -1.263 39.638 40.800 0.168 0.000 1.025 249 D HN 1.255 nan 8.370 nan 0.000 0.419 250 G N -2.139 106.841 108.800 0.299 0.000 2.148 250 G HA2 -0.270 3.774 3.960 0.140 0.000 0.254 250 G HA3 -0.270 3.774 3.960 0.140 0.000 0.254 250 G C 0.288 174.651 174.900 -0.894 0.000 0.981 250 G CA 0.306 45.175 45.100 -0.385 0.000 0.670 250 G HN 0.649 nan 8.290 nan 0.000 0.528 251 V N 0.422 120.188 119.914 -0.246 0.000 2.495 251 V HA 0.820 5.024 4.120 0.140 0.000 0.298 251 V C 0.545 176.658 176.094 0.033 0.000 1.031 251 V CA -0.435 61.747 62.300 -0.197 0.000 0.871 251 V CB 1.742 33.451 31.823 -0.190 0.000 0.988 251 V HN 1.101 nan 8.190 nan 0.000 0.432 252 A N 4.494 127.354 122.820 0.066 0.000 2.290 252 A HA 0.780 5.184 4.320 0.140 0.000 0.310 252 A C -1.217 176.208 177.584 -0.265 0.000 1.202 252 A CA -0.252 51.812 52.037 0.046 0.000 0.837 252 A CB 0.203 19.205 19.000 0.005 0.000 1.139 252 A HN 0.734 nan 8.150 nan 0.000 0.509 253 Y N 1.693 122.061 120.300 0.114 0.000 2.328 253 Y HA 0.457 5.078 4.550 0.118 0.000 0.337 253 Y C 0.240 176.193 175.900 0.090 0.000 0.966 253 Y CA -0.775 57.380 58.100 0.091 0.000 1.136 253 Y CB 1.989 40.495 38.460 0.077 0.000 1.170 253 Y HN 0.590 nan 8.280 nan 0.000 0.470 254 V N 0.353 120.388 119.914 0.202 0.000 2.409 254 V HA 0.786 4.990 4.120 0.140 0.000 0.291 254 V C -0.453 175.748 176.094 0.179 0.000 1.020 254 V CA -0.443 61.954 62.300 0.162 0.000 0.848 254 V CB 1.352 33.263 31.823 0.147 0.000 0.990 254 V HN 0.736 nan 8.190 nan 0.000 0.430 255 T N 6.910 121.489 114.554 0.042 0.000 2.848 255 T HA 0.721 5.155 4.350 0.140 0.000 0.285 255 T C -0.622 173.923 174.700 -0.260 0.000 0.995 255 T CA -0.206 61.882 62.100 -0.020 0.000 0.970 255 T CB 1.502 70.388 68.868 0.030 0.000 0.976 255 T HN 0.939 nan 8.240 nan 0.000 0.441 256 M N 3.982 123.305 119.600 -0.461 0.000 2.151 256 M HA 0.461 5.025 4.480 0.140 0.000 0.290 256 M C -0.576 175.631 176.300 -0.155 0.000 0.965 256 M CA -0.014 54.989 55.300 -0.496 0.000 0.930 256 M CB 0.569 32.461 32.600 -1.180 0.000 1.560 256 M HN 0.491 nan 8.290 nan 0.000 0.438 257 N N 4.043 122.719 118.700 -0.041 0.000 2.714 257 N HA -0.184 4.640 4.740 0.140 0.000 0.252 257 N C 0.735 176.273 175.510 0.048 0.000 1.014 257 N CA 1.686 54.754 53.050 0.030 0.000 0.735 257 N CB -1.603 36.920 38.487 0.061 0.000 0.924 257 N HN 1.357 nan 8.380 nan 0.000 0.540 258 G N -1.019 107.804 108.800 0.039 0.000 2.179 258 G HA2 -0.328 3.716 3.960 0.140 0.000 0.260 258 G HA3 -0.328 3.716 3.960 0.140 0.000 0.260 258 G C -0.334 174.620 174.900 0.090 0.000 0.977 258 G CA 0.476 45.609 45.100 0.054 0.000 0.641 258 G HN 0.674 nan 8.290 nan 0.000 0.533 259 D N 1.321 121.803 120.400 0.136 0.000 2.317 259 D HA 0.578 5.302 4.640 0.140 0.000 0.234 259 D C 0.020 176.504 176.300 0.307 0.000 1.112 259 D CA 0.164 54.303 54.000 0.232 0.000 0.840 259 D CB 0.751 41.760 40.800 0.348 0.000 1.078 259 D HN 0.043 nan 8.370 nan 0.000 0.486 260 T N 4.786 119.481 114.554 0.236 0.000 2.823 260 T HA 0.566 5.000 4.350 0.140 0.000 0.279 260 T C -0.016 174.820 174.700 0.225 0.000 0.998 260 T CA -0.902 61.345 62.100 0.245 0.000 0.994 260 T CB 1.368 70.349 68.868 0.189 0.000 0.960 260 T HN 0.198 nan 8.240 nan 0.000 0.448 261 R N 1.474 122.116 120.500 0.237 0.000 2.854 261 R HA 0.810 5.234 4.340 0.140 0.000 0.271 261 R C -0.520 175.830 176.300 0.084 0.000 0.996 261 R CA -0.940 55.234 56.100 0.123 0.000 0.961 261 R CB 1.734 32.064 30.300 0.049 0.000 1.182 261 R HN 0.788 nan 8.270 nan 0.000 0.479 262 S N -0.852 114.839 115.700 -0.014 0.000 2.570 262 S HA 0.732 5.286 4.470 0.140 0.000 0.286 262 S C -0.773 173.733 174.600 -0.157 0.000 1.099 262 S CA -0.721 57.369 58.200 -0.185 0.000 0.913 262 S CB 2.014 65.019 63.200 -0.325 0.000 1.085 262 S HN 0.215 nan 8.310 nan 0.000 0.480 263 V N 2.050 121.849 119.914 -0.192 0.000 2.569 263 V HA 0.396 4.600 4.120 0.140 0.000 0.301 263 V C -1.114 174.922 176.094 -0.098 0.000 1.044 263 V CA -0.652 61.583 62.300 -0.108 0.000 0.874 263 V CB 1.762 33.542 31.823 -0.072 0.000 1.002 263 V HN 1.040 nan 8.190 nan 0.000 0.424 264 D N 4.123 124.460 120.400 -0.105 0.000 2.435 264 D HA 0.154 4.878 4.640 0.140 0.000 0.230 264 D C 0.909 177.132 176.300 -0.129 0.000 1.215 264 D CA -0.389 53.519 54.000 -0.155 0.000 0.947 264 D CB 0.516 41.241 40.800 -0.124 0.000 1.048 264 D HN 0.453 nan 8.370 nan 0.000 0.512 265 F N 1.723 121.553 119.950 -0.200 0.000 2.187 265 F HA -0.042 4.589 4.527 0.173 0.000 0.295 265 F C 1.787 177.537 175.800 -0.082 0.000 1.091 265 F CA 0.044 57.886 58.000 -0.264 0.000 1.308 265 F CB -0.834 37.771 39.000 -0.659 0.000 1.030 265 F HN 0.091 nan 8.300 nan 0.000 0.487 266 V N 1.643 121.179 119.914 -0.631 0.000 2.469 266 V HA -0.205 3.999 4.120 0.140 0.000 0.251 266 V C 2.730 178.724 176.094 -0.167 0.000 1.064 266 V CA 1.968 64.066 62.300 -0.336 0.000 1.066 266 V CB -1.468 29.971 31.823 -0.639 0.000 0.667 266 V HN 0.650 nan 8.190 nan 0.000 0.461 267 G N -0.401 108.299 108.800 -0.167 0.000 2.421 267 G HA2 -0.259 3.785 3.960 0.140 0.000 0.217 267 G HA3 -0.259 3.785 3.960 0.140 0.000 0.217 267 G C 1.576 176.467 174.900 -0.016 0.000 1.143 267 G CA 0.919 45.967 45.100 -0.086 0.000 0.784 267 G HN 0.487 nan 8.290 nan 0.000 0.541 268 K N 0.173 120.597 120.400 0.040 0.000 2.062 268 K HA -0.027 4.377 4.320 0.140 0.000 0.205 268 K C -0.184 176.479 176.600 0.105 0.000 1.051 268 K CA 1.050 57.389 56.287 0.087 0.000 0.941 268 K CB 0.152 32.735 32.500 0.138 0.000 0.719 268 K HN 0.230 nan 8.250 nan 0.000 0.440 269 D N -1.662 118.845 120.400 0.179 0.000 2.616 269 D HA 0.312 5.036 4.640 0.140 0.000 0.238 269 D C -0.179 176.170 176.300 0.081 0.000 1.354 269 D CA 0.059 54.119 54.000 0.101 0.000 0.970 269 D CB 1.547 42.370 40.800 0.039 0.000 1.369 269 D HN 0.060 nan 8.370 nan 0.000 0.585 270 A N 2.674 125.475 122.820 -0.033 0.000 2.125 270 A HA 0.106 4.510 4.320 0.140 0.000 0.219 270 A C 2.006 179.533 177.584 -0.095 0.000 1.156 270 A CA 1.577 53.556 52.037 -0.096 0.000 0.671 270 A CB -0.551 18.384 19.000 -0.108 0.000 0.794 270 A HN 0.624 nan 8.150 nan 0.000 0.459 271 G N -1.240 107.490 108.800 -0.116 0.000 2.462 271 G HA2 -0.271 3.773 3.960 0.140 0.000 0.220 271 G HA3 -0.271 3.773 3.960 0.140 0.000 0.220 271 G C 1.249 176.069 174.900 -0.133 0.000 1.121 271 G CA 0.857 45.855 45.100 -0.170 0.000 0.758 271 G HN 0.735 nan 8.290 nan 0.000 0.559 272 W N 0.734 122.040 121.300 0.009 0.000 2.387 272 W HA 0.070 4.849 4.660 0.200 0.000 0.272 272 W C 2.535 179.127 176.519 0.122 0.000 1.224 272 W CA 0.761 58.195 57.345 0.148 0.000 1.210 272 W CB 0.172 29.845 29.460 0.355 0.000 1.125 272 W HN 0.152 nan 8.180 nan 0.000 0.572 273 K N 0.066 120.511 120.400 0.074 0.000 2.365 273 K HA -0.083 4.321 4.320 0.140 0.000 0.199 273 K C 1.187 177.878 176.600 0.151 0.000 1.045 273 K CA 0.738 56.984 56.287 -0.068 0.000 0.962 273 K CB -0.187 32.080 32.500 -0.389 0.000 0.759 273 K HN 0.148 nan 8.250 nan 0.000 0.469 274 N N 0.389 119.134 118.700 0.075 0.000 2.422 274 N HA 0.039 4.863 4.740 0.140 0.000 0.181 274 N C 0.344 175.859 175.510 0.009 0.000 1.080 274 N CA 0.524 53.595 53.050 0.036 0.000 0.893 274 N CB 0.318 38.788 38.487 -0.029 0.000 0.973 274 N HN 0.107 nan 8.380 nan 0.000 0.456 275 L N 0.409 121.639 121.223 0.013 0.000 2.332 275 L HA 0.389 4.813 4.340 0.140 0.000 0.269 275 L C 0.517 177.187 176.870 -0.334 0.000 1.016 275 L CA -0.787 53.949 54.840 -0.174 0.000 0.809 275 L CB 1.166 43.086 42.059 -0.230 0.000 1.280 275 L HN -0.221 nan 8.230 nan 0.000 0.447 276 K N 0.409 120.497 120.400 -0.519 0.000 2.303 276 K HA 0.624 5.028 4.320 0.140 0.000 0.233 276 K C -1.423 174.493 176.600 -1.140 0.000 1.046 276 K CA -0.702 55.228 56.287 -0.595 0.000 0.895 276 K CB 1.803 34.142 32.500 -0.268 0.000 1.220 276 K HN 0.272 nan 8.250 nan 0.000 0.470 277 Y N -0.777 119.116 120.300 -0.679 0.000 2.571 277 Y HA 0.391 5.041 4.550 0.167 0.000 0.341 277 Y C -0.740 174.368 175.900 -1.319 0.000 1.076 277 Y CA -1.135 56.289 58.100 -1.127 0.000 1.029 277 Y CB 1.746 39.156 38.460 -1.751 0.000 1.308 277 Y HN 0.536 nan 8.280 nan 0.000 0.461 278 Y N -1.260 118.631 120.300 -0.681 0.000 2.562 278 Y HA 0.762 5.408 4.550 0.160 0.000 0.345 278 Y C -1.570 174.332 175.900 0.003 0.000 1.045 278 Y CA -2.398 55.514 58.100 -0.314 0.000 1.028 278 Y CB 0.934 39.320 38.460 -0.124 0.000 1.297 278 Y HN 0.442 nan 8.280 nan 0.000 0.463 279 F N 2.310 122.604 119.950 0.574 0.000 2.406 279 F HA 0.549 5.078 4.527 0.004 0.000 0.327 279 F C 0.318 176.477 175.800 0.598 0.000 1.153 279 F CA -0.216 58.087 58.000 0.506 0.000 1.218 279 F CB 1.023 40.340 39.000 0.528 0.000 1.215 279 F HN 0.359 nan 8.300 nan 0.000 0.570 280 K N 1.352 122.181 120.400 0.715 0.000 2.477 280 K HA 0.857 5.261 4.320 0.140 0.000 0.255 280 K C -1.577 175.196 176.600 0.288 0.000 0.952 280 K CA -1.199 55.409 56.287 0.534 0.000 0.826 280 K CB 2.506 35.193 32.500 0.313 0.000 1.331 280 K HN 0.628 nan 8.250 nan 0.000 0.437 281 A N 0.743 123.563 122.820 -0.000 0.000 2.488 281 A HA 0.840 5.244 4.320 0.140 0.000 0.295 281 A C -0.334 176.932 177.584 -0.530 0.000 1.045 281 A CA 0.145 52.047 52.037 -0.224 0.000 0.703 281 A CB 1.761 20.587 19.000 -0.290 0.000 1.271 281 A HN 0.874 nan 8.150 nan 0.000 0.400 282 G N 0.991 109.404 108.800 -0.644 0.000 2.458 282 G HA2 0.351 4.395 3.960 0.140 0.000 0.066 282 G HA3 0.351 4.395 3.960 0.140 0.000 0.066 282 G C -1.351 173.153 174.900 -0.661 0.000 0.986 282 G CA 0.236 44.517 45.100 -1.364 0.000 1.131 282 G HN 1.497 nan 8.290 nan 0.000 0.453 283 N N -0.083 118.391 118.700 -0.378 0.000 2.621 283 N HA 0.489 5.313 4.740 0.140 0.000 0.271 283 N C -1.970 173.588 175.510 0.080 0.000 1.181 283 N CA -0.626 52.379 53.050 -0.075 0.000 0.805 283 N CB 0.975 39.480 38.487 0.030 0.000 1.351 283 N HN 0.420 nan 8.380 nan 0.000 0.539 284 F N 4.827 124.729 119.950 -0.080 0.000 2.308 284 F HA 0.481 5.086 4.527 0.130 0.000 0.370 284 F C -0.919 174.844 175.800 -0.061 0.000 1.100 284 F CA -1.136 56.839 58.000 -0.042 0.000 1.108 284 F CB 0.611 39.603 39.000 -0.013 0.000 1.293 284 F HN 0.070 nan 8.300 nan 0.000 0.478 285 V N 6.759 126.631 119.914 -0.071 0.000 2.427 285 V HA 0.142 4.346 4.120 0.140 0.000 0.268 285 V C 0.358 176.161 176.094 -0.485 0.000 1.046 285 V CA -0.513 61.664 62.300 -0.206 0.000 0.970 285 V CB 0.848 32.617 31.823 -0.091 0.000 1.001 285 V HN 0.503 nan 8.190 nan 0.000 0.476 286 Q N 3.728 123.156 119.800 -0.620 0.000 3.170 286 Q HA 0.298 4.722 4.340 0.140 0.000 0.346 286 Q C -0.399 175.196 176.000 -0.675 0.000 1.333 286 Q CA 0.128 55.278 55.803 -1.088 0.000 0.958 286 Q CB -0.044 28.217 28.738 -0.795 0.000 1.600 286 Q HN 0.789 nan 8.270 nan 0.000 0.482 287 D N 0.610 120.806 120.400 -0.340 0.000 2.804 287 D HA 0.032 4.756 4.640 0.140 0.000 0.209 287 D C -0.377 176.027 176.300 0.174 0.000 1.314 287 D CA -0.236 53.769 54.000 0.008 0.000 0.894 287 D CB 0.645 41.428 40.800 -0.028 0.000 1.615 287 D HN 0.382 nan 8.370 nan 0.000 0.571 288 N N 0.981 119.829 118.700 0.247 0.000 2.235 288 N HA 0.048 4.872 4.740 0.140 0.000 0.231 288 N C 0.046 175.604 175.510 0.080 0.000 1.177 288 N CA -0.506 52.635 53.050 0.151 0.000 0.874 288 N CB 0.623 39.166 38.487 0.095 0.000 1.097 288 N HN 0.290 nan 8.380 nan 0.000 0.518 289 T N -1.280 113.319 114.554 0.076 0.000 2.913 289 T HA 0.103 4.537 4.350 0.140 0.000 0.297 289 T C 1.575 176.304 174.700 0.048 0.000 1.029 289 T CA -0.218 61.914 62.100 0.054 0.000 1.104 289 T CB 1.642 70.540 68.868 0.050 0.000 0.964 289 T HN 0.203 nan 8.240 nan 0.000 0.532 290 S N 1.313 117.039 115.700 0.042 0.000 2.399 290 S HA -0.124 4.430 4.470 0.140 0.000 0.231 290 S C 1.708 176.338 174.600 0.050 0.000 1.022 290 S CA 1.076 59.303 58.200 0.045 0.000 0.983 290 S CB -1.129 62.094 63.200 0.039 0.000 0.803 290 S HN 1.016 nan 8.310 nan 0.000 0.480 291 T N -2.252 112.330 114.554 0.047 0.000 3.186 291 T HA 0.466 4.900 4.350 0.140 0.000 0.257 291 T C 1.476 176.207 174.700 0.052 0.000 1.029 291 T CA 0.166 62.295 62.100 0.049 0.000 0.916 291 T CB 0.335 69.228 68.868 0.042 0.000 1.041 291 T HN 0.385 nan 8.240 nan 0.000 0.562 292 G N 0.800 109.631 108.800 0.052 0.000 2.598 292 G HA2 0.414 4.458 3.960 0.140 0.000 0.215 292 G HA3 0.414 4.458 3.960 0.140 0.000 0.215 292 G C 1.106 176.040 174.900 0.056 0.000 1.131 292 G CA 0.143 45.272 45.100 0.048 0.000 0.785 292 G HN 1.016 nan 8.290 nan 0.000 0.539 293 G N -0.542 108.302 108.800 0.073 0.000 2.509 293 G HA2 0.113 4.157 3.960 0.140 0.000 0.256 293 G HA3 0.113 4.157 3.960 0.140 0.000 0.256 293 G C 0.170 175.128 174.900 0.097 0.000 1.152 293 G CA 0.602 45.764 45.100 0.103 0.000 0.951 293 G HN 1.952 nan 8.290 nan 0.000 0.559 294 S N -1.321 114.443 115.700 0.107 0.000 2.615 294 S HA 0.924 5.478 4.470 0.140 0.000 0.268 294 S C -0.531 174.110 174.600 0.068 0.000 1.146 294 S CA 0.460 58.681 58.200 0.035 0.000 0.818 294 S CB 1.232 64.529 63.200 0.161 0.000 1.111 294 S HN 2.623 nan 8.310 nan 0.000 0.465 295 A N 0.561 123.362 122.820 -0.032 0.000 2.413 295 A HA 0.917 5.321 4.320 0.140 0.000 0.307 295 A C -1.091 176.571 177.584 0.131 0.000 1.087 295 A CA -0.942 51.128 52.037 0.056 0.000 0.750 295 A CB 0.963 19.970 19.000 0.013 0.000 1.296 295 A HN 0.915 nan 8.150 nan 0.000 0.423 296 I N 0.860 121.534 120.570 0.174 0.000 2.478 296 I HA 0.600 4.854 4.170 0.140 0.000 0.287 296 I C 0.114 176.284 176.117 0.090 0.000 1.042 296 I CA -0.354 61.069 61.300 0.204 0.000 1.067 296 I CB 2.050 40.189 38.000 0.233 0.000 1.233 296 I HN 0.757 nan 8.210 nan 0.000 0.431 297 A N 6.246 129.124 122.820 0.096 0.000 2.401 297 A HA 0.857 5.261 4.320 0.140 0.000 0.310 297 A C -0.928 176.691 177.584 0.059 0.000 1.075 297 A CA -0.711 51.347 52.037 0.035 0.000 0.746 297 A CB 1.662 20.669 19.000 0.013 0.000 1.277 297 A HN 0.676 nan 8.150 nan 0.000 0.425 298 K N 0.886 121.249 120.400 -0.063 0.000 2.375 298 K HA 0.721 5.125 4.320 0.140 0.000 0.249 298 K C -1.547 174.905 176.600 -0.246 0.000 0.942 298 K CA -0.428 55.732 56.287 -0.213 0.000 0.806 298 K CB 2.294 34.581 32.500 -0.355 0.000 1.227 298 K HN 0.601 nan 8.250 nan 0.000 0.430 299 L N 2.562 123.588 121.223 -0.328 0.000 2.365 299 L HA 0.399 4.823 4.340 0.140 0.000 0.273 299 L C -0.331 176.348 176.870 -0.317 0.000 1.000 299 L CA -0.578 54.110 54.840 -0.254 0.000 0.819 299 L CB 1.275 43.243 42.059 -0.151 0.000 1.284 299 L HN 0.740 nan 8.230 nan 0.000 0.418 300 Y N -0.140 120.258 120.300 0.163 0.000 2.462 300 Y HA 0.156 4.788 4.550 0.137 0.000 0.253 300 Y C 0.963 177.023 175.900 0.267 0.000 1.095 300 Y CA -0.260 57.977 58.100 0.228 0.000 1.283 300 Y CB 0.889 39.380 38.460 0.051 0.000 1.138 300 Y HN 0.593 nan 8.280 nan 0.000 0.522 301 S N 0.000 115.961 115.700 0.435 0.000 2.537 301 S HA 0.660 5.214 4.470 0.140 0.000 0.270 301 S C -1.660 173.144 174.600 0.341 0.000 1.142 301 S CA -0.772 57.629 58.200 0.334 0.000 0.870 301 S CB 2.288 65.579 63.200 0.151 0.000 1.112 301 S HN 0.066 nan 8.310 nan 0.000 0.466 302 L N 1.784 123.209 121.223 0.338 0.000 2.639 302 L HA 0.752 5.176 4.340 0.140 0.000 0.264 302 L C -1.068 175.963 176.870 0.268 0.000 0.948 302 L CA 0.297 55.286 54.840 0.248 0.000 0.912 302 L CB 1.733 43.899 42.059 0.178 0.000 1.294 302 L HN 1.202 nan 8.230 nan 0.000 0.412 303 S N 3.376 119.187 115.700 0.185 0.000 2.569 303 S HA 0.974 5.528 4.470 0.140 0.000 0.280 303 S C -1.248 173.392 174.600 0.066 0.000 1.111 303 S CA -0.720 57.573 58.200 0.154 0.000 0.887 303 S CB 2.171 65.415 63.200 0.073 0.000 1.095 303 S HN 0.466 nan 8.310 nan 0.000 0.476 304 V N 2.056 121.989 119.914 0.033 0.000 2.789 304 V HA 0.889 5.093 4.120 0.140 0.000 0.311 304 V C -0.400 175.583 176.094 -0.185 0.000 1.073 304 V CA -0.404 61.814 62.300 -0.137 0.000 0.921 304 V CB 1.944 33.704 31.823 -0.104 0.000 1.009 304 V HN 1.241 nan 8.190 nan 0.000 0.426 305 S N 2.837 118.345 115.700 -0.320 0.000 2.546 305 S HA 0.706 5.260 4.470 0.140 0.000 0.274 305 S C -1.376 172.915 174.600 -0.515 0.000 1.121 305 S CA -0.808 57.213 58.200 -0.298 0.000 0.887 305 S CB 2.000 65.094 63.200 -0.176 0.000 1.094 305 S HN 0.739 nan 8.310 nan 0.000 0.474 306 H N 1.466 120.458 119.070 -0.130 0.000 2.658 306 H HA 0.749 5.388 4.556 0.138 0.000 0.337 306 H C -0.290 174.929 175.328 -0.181 0.000 1.009 306 H CA -0.375 55.563 56.048 -0.182 0.000 1.231 306 H CB 1.884 31.587 29.762 -0.098 0.000 1.508 306 H HN 0.963 nan 8.280 nan 0.000 0.517 307 S N 0.000 115.606 115.700 -0.157 0.000 2.498 307 S HA 0.000 4.554 4.470 0.140 0.000 0.327 307 S CA 0.000 58.120 58.200 -0.133 0.000 1.107 307 S CB 0.000 63.126 63.200 -0.123 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517