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 2cx5_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLSPSARRVQ GALETRGFGH LKVVELPAST RTAKEAAQAV GAEVGQIVKS DATA SEQUENCE LVFVGEKGAY LFLVSGKNRL DLGKATRLVG GPLRQATPEE VRELTGFAIG DATA SEQUENCE GVPPVGHNTP LPAYLDEDLL GYPEVWAAGG TPRALFRATP KELLALTGAQ DATA SEQUENCE VADLKEG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.027 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.214 63.200 0.023 0.000 0.593 3 L N 3.159 124.402 121.223 0.032 0.000 2.559 3 L HA 0.197 4.535 4.340 -0.003 0.000 0.282 3 L C 0.394 177.289 176.870 0.042 0.000 1.232 3 L CA 0.134 54.998 54.840 0.041 0.000 0.885 3 L CB 0.224 42.310 42.059 0.045 0.000 1.131 3 L HN 0.394 nan 8.230 nan 0.000 0.498 4 S N 4.028 119.757 115.700 0.048 0.000 2.589 4 S HA 0.059 4.527 4.470 -0.003 0.000 0.265 4 S C -1.378 173.257 174.600 0.057 0.000 1.342 4 S CA -0.979 57.251 58.200 0.049 0.000 1.005 4 S CB 0.955 64.188 63.200 0.055 0.000 0.909 4 S HN 0.494 nan 8.310 nan 0.000 0.555 5 P HA -0.156 nan 4.420 nan 0.000 0.215 5 P C 1.759 179.107 177.300 0.080 0.000 1.157 5 P CA 1.631 64.759 63.100 0.046 0.000 0.874 5 P CB -0.116 31.598 31.700 0.023 0.000 0.790 6 S N -0.432 115.334 115.700 0.111 0.000 2.370 6 S HA -0.181 4.287 4.470 -0.003 0.000 0.226 6 S C 2.129 176.888 174.600 0.265 0.000 1.033 6 S CA 1.365 59.706 58.200 0.234 0.000 1.011 6 S CB -1.573 61.804 63.200 0.295 0.000 0.852 6 S HN 0.134 nan 8.310 nan 0.000 0.457 7 A N 2.713 125.631 122.820 0.164 0.000 1.930 7 A HA -0.031 4.287 4.320 -0.003 0.000 0.217 7 A C 2.414 180.060 177.584 0.103 0.000 1.175 7 A CA 1.098 53.212 52.037 0.128 0.000 0.627 7 A CB -0.516 18.542 19.000 0.097 0.000 0.815 7 A HN 0.479 nan 8.150 nan 0.000 0.443 8 R N -0.379 120.175 120.500 0.089 0.000 2.081 8 R HA -0.080 4.258 4.340 -0.003 0.000 0.235 8 R C 2.298 178.642 176.300 0.074 0.000 1.131 8 R CA 1.358 57.496 56.100 0.063 0.000 0.960 8 R CB -0.503 29.827 30.300 0.049 0.000 0.856 8 R HN 0.536 nan 8.270 nan 0.000 0.436 9 R N 0.336 120.906 120.500 0.116 0.000 2.083 9 R HA -0.093 4.245 4.340 -0.003 0.000 0.237 9 R C 2.378 178.775 176.300 0.161 0.000 1.137 9 R CA 1.487 57.674 56.100 0.146 0.000 0.951 9 R CB -0.466 29.953 30.300 0.198 0.000 0.851 9 R HN 0.032 nan 8.270 nan 0.000 0.434 10 V N 0.847 120.866 119.914 0.175 0.000 2.427 10 V HA -0.246 3.873 4.120 -0.003 0.000 0.248 10 V C 2.332 178.394 176.094 -0.054 0.000 1.051 10 V CA 1.803 64.135 62.300 0.053 0.000 1.048 10 V CB -0.466 31.362 31.823 0.010 0.000 0.666 10 V HN 0.275 nan 8.190 nan 0.000 0.456 11 Q N 0.991 120.773 119.800 -0.030 0.000 2.084 11 Q HA -0.111 4.227 4.340 -0.003 0.000 0.202 11 Q C 2.168 178.139 176.000 -0.049 0.000 0.978 11 Q CA 2.191 57.953 55.803 -0.068 0.000 0.844 11 Q CB -0.933 27.791 28.738 -0.023 0.000 0.898 11 Q HN 0.555 nan 8.270 nan 0.000 0.426 12 G N -0.206 108.590 108.800 -0.007 0.000 2.418 12 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.217 12 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.217 12 G C 1.479 176.375 174.900 -0.006 0.000 1.158 12 G CA 0.945 46.046 45.100 0.002 0.000 0.771 12 G HN 0.527 nan 8.290 nan 0.000 0.545 13 A N 0.633 123.448 122.820 -0.007 0.000 1.902 13 A HA 0.071 4.389 4.320 -0.003 0.000 0.217 13 A C 2.437 179.989 177.584 -0.055 0.000 1.181 13 A CA 1.308 53.333 52.037 -0.020 0.000 0.623 13 A CB -0.416 18.576 19.000 -0.014 0.000 0.818 13 A HN 0.358 nan 8.150 nan 0.000 0.443 14 L N -0.915 120.238 121.223 -0.116 0.000 2.046 14 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 14 L C 2.666 179.534 176.870 -0.004 0.000 1.077 14 L CA 1.703 56.466 54.840 -0.129 0.000 0.747 14 L CB -0.474 41.413 42.059 -0.287 0.000 0.896 14 L HN 0.476 nan 8.230 nan 0.000 0.432 15 E N 0.536 120.727 120.200 -0.015 0.000 2.017 15 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 15 E C 2.165 178.780 176.600 0.025 0.000 0.997 15 E CA 2.363 58.770 56.400 0.011 0.000 0.804 15 E CB -0.414 29.286 29.700 0.000 0.000 0.757 15 E HN 0.464 nan 8.360 nan 0.000 0.448 16 T N -1.020 113.544 114.554 0.017 0.000 2.778 16 T HA -0.159 4.189 4.350 -0.003 0.000 0.269 16 T C 1.844 176.567 174.700 0.039 0.000 1.050 16 T CA 1.108 63.220 62.100 0.020 0.000 1.137 16 T CB -0.299 68.578 68.868 0.014 0.000 0.860 16 T HN 0.028 nan 8.240 nan 0.000 0.468 17 R N 1.253 121.791 120.500 0.064 0.000 2.280 17 R HA 0.163 4.501 4.340 -0.003 0.000 0.207 17 R C 2.111 178.538 176.300 0.212 0.000 1.043 17 R CA 0.827 57.004 56.100 0.128 0.000 1.006 17 R CB -0.793 29.579 30.300 0.121 0.000 0.885 17 R HN 0.745 nan 8.270 nan 0.000 0.467 18 G N -0.122 108.756 108.800 0.130 0.000 2.144 18 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.218 18 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.218 18 G C 0.102 174.930 174.900 -0.120 0.000 0.988 18 G CA -0.307 44.789 45.100 -0.007 0.000 0.659 18 G HN 0.302 nan 8.290 nan 0.000 0.522 19 F N 1.383 121.351 119.950 0.029 0.000 2.879 19 F HA 0.469 4.995 4.527 -0.002 0.000 0.354 19 F C 1.899 177.698 175.800 -0.000 0.000 1.291 19 F CA -0.084 57.967 58.000 0.086 0.000 1.238 19 F CB 0.721 39.698 39.000 -0.039 0.000 1.005 19 F HN 0.115 nan 8.300 nan 0.000 0.508 20 G N -0.136 108.755 108.800 0.152 0.000 2.535 20 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.218 20 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.218 20 G C 1.602 176.543 174.900 0.069 0.000 1.122 20 G CA 0.986 46.124 45.100 0.063 0.000 0.769 20 G HN 0.572 nan 8.290 nan 0.000 0.549 21 H N -0.489 118.574 119.070 -0.011 0.000 2.547 21 H HA 0.183 4.738 4.556 -0.003 0.000 0.272 21 H C 0.797 176.129 175.328 0.007 0.000 0.989 21 H CA -0.194 55.849 56.048 -0.007 0.000 1.214 21 H CB -0.451 29.301 29.762 -0.016 0.000 1.389 21 H HN 0.172 nan 8.280 nan 0.000 0.577 22 L N 2.213 123.153 121.223 -0.472 0.000 2.349 22 L HA 0.240 4.578 4.340 -0.003 0.000 0.275 22 L C -0.012 176.741 176.870 -0.195 0.000 1.115 22 L CA -0.257 54.368 54.840 -0.357 0.000 0.820 22 L CB 0.804 42.636 42.059 -0.378 0.000 1.135 22 L HN -0.024 nan 8.230 nan 0.000 0.445 23 K N 3.228 123.579 120.400 -0.082 0.000 2.376 23 K HA 0.421 4.739 4.320 -0.003 0.000 0.257 23 K C -0.849 175.798 176.600 0.078 0.000 0.939 23 K CA -0.742 55.536 56.287 -0.016 0.000 0.809 23 K CB 2.342 34.855 32.500 0.022 0.000 1.121 23 K HN 0.190 nan 8.250 nan 0.000 0.425 24 V N 3.279 123.229 119.914 0.059 0.000 2.508 24 V HA 0.197 4.316 4.120 -0.003 0.000 0.281 24 V C 0.434 176.609 176.094 0.135 0.000 1.041 24 V CA -0.624 61.763 62.300 0.145 0.000 1.016 24 V CB 1.007 32.886 31.823 0.093 0.000 0.984 24 V HN 0.553 nan 8.190 nan 0.000 0.478 25 V N 2.259 122.277 119.914 0.173 0.000 2.960 25 V HA 0.733 4.851 4.120 -0.003 0.000 0.315 25 V C -0.565 175.592 176.094 0.105 0.000 1.087 25 V CA -0.848 61.533 62.300 0.134 0.000 0.982 25 V CB 2.139 34.059 31.823 0.163 0.000 1.039 25 V HN 0.815 nan 8.190 nan 0.000 0.437 26 E N 1.859 122.101 120.200 0.070 0.000 2.187 26 E HA 0.667 5.015 4.350 -0.003 0.000 0.268 26 E C -1.155 175.459 176.600 0.024 0.000 0.896 26 E CA -0.653 55.776 56.400 0.049 0.000 0.766 26 E CB 2.184 31.911 29.700 0.046 0.000 1.142 26 E HN 0.682 nan 8.360 nan 0.000 0.408 27 L N 3.314 124.542 121.223 0.009 0.000 2.365 27 L HA 0.514 4.852 4.340 -0.003 0.000 0.267 27 L C -2.085 174.780 176.870 -0.008 0.000 1.033 27 L CA -2.257 52.573 54.840 -0.015 0.000 0.802 27 L CB 0.567 42.601 42.059 -0.041 0.000 1.267 27 L HN 0.330 nan 8.230 nan 0.000 0.457 28 P HA -0.031 nan 4.420 nan 0.000 0.266 28 P C -0.083 177.213 177.300 -0.006 0.000 1.193 28 P CA 0.076 63.171 63.100 -0.010 0.000 0.770 28 P CB 0.661 32.351 31.700 -0.016 0.000 0.836 29 A N 2.218 125.038 122.820 -0.000 0.000 2.125 29 A HA -0.141 4.177 4.320 -0.003 0.000 0.219 29 A C 1.894 179.477 177.584 -0.001 0.000 1.156 29 A CA 1.791 53.830 52.037 0.003 0.000 0.671 29 A CB -1.260 17.744 19.000 0.006 0.000 0.794 29 A HN 0.592 nan 8.150 nan 0.000 0.459 30 S N -0.933 114.763 115.700 -0.006 0.000 2.522 30 S HA 0.002 4.470 4.470 -0.003 0.000 0.227 30 S C 0.716 175.308 174.600 -0.014 0.000 0.986 30 S CA 0.615 58.809 58.200 -0.009 0.000 0.929 30 S CB -0.742 62.451 63.200 -0.011 0.000 0.769 30 S HN 0.359 nan 8.310 nan 0.000 0.529 31 T N 3.066 117.610 114.554 -0.017 0.000 2.769 31 T HA 0.306 4.655 4.350 -0.003 0.000 0.293 31 T C 0.835 175.525 174.700 -0.017 0.000 0.931 31 T CA -0.160 61.925 62.100 -0.024 0.000 1.139 31 T CB 0.708 69.555 68.868 -0.034 0.000 0.881 31 T HN 0.403 nan 8.240 nan 0.000 0.532 32 R N 0.979 121.468 120.500 -0.018 0.000 2.470 32 R HA 0.119 4.457 4.340 -0.003 0.000 0.210 32 R C 1.190 177.482 176.300 -0.014 0.000 0.873 32 R CA 0.092 56.185 56.100 -0.011 0.000 1.015 32 R CB 0.471 30.766 30.300 -0.007 0.000 1.348 32 R HN 0.689 nan 8.270 nan 0.000 0.650 33 T N -2.507 112.034 114.554 -0.021 0.000 2.944 33 T HA 0.522 4.870 4.350 -0.003 0.000 0.284 33 T C 1.182 175.862 174.700 -0.034 0.000 1.010 33 T CA -0.283 61.803 62.100 -0.022 0.000 1.025 33 T CB 2.124 70.979 68.868 -0.021 0.000 1.079 33 T HN 0.061 nan 8.240 nan 0.000 0.516 34 A N 0.828 123.630 122.820 -0.031 0.000 1.969 34 A HA -0.003 4.315 4.320 -0.003 0.000 0.218 34 A C 2.293 179.841 177.584 -0.059 0.000 1.169 34 A CA 1.690 53.701 52.037 -0.043 0.000 0.635 34 A CB -0.853 18.129 19.000 -0.030 0.000 0.810 34 A HN 0.975 nan 8.150 nan 0.000 0.445 35 K N 0.074 120.446 120.400 -0.047 0.000 2.057 35 K HA -0.196 4.122 4.320 -0.003 0.000 0.207 35 K C 1.780 178.340 176.600 -0.065 0.000 1.049 35 K CA 1.773 58.029 56.287 -0.051 0.000 0.931 35 K CB -0.194 32.285 32.500 -0.035 0.000 0.714 35 K HN 0.630 nan 8.250 nan 0.000 0.440 36 E N -0.026 120.138 120.200 -0.060 0.000 2.107 36 E HA -0.134 4.214 4.350 -0.003 0.000 0.191 36 E C 1.972 178.514 176.600 -0.097 0.000 0.982 36 E CA 0.843 57.203 56.400 -0.067 0.000 0.809 36 E CB -0.060 29.610 29.700 -0.051 0.000 0.756 36 E HN 0.421 nan 8.360 nan 0.000 0.459 37 A N 1.692 124.448 122.820 -0.106 0.000 1.873 37 A HA -0.075 4.243 4.320 -0.003 0.000 0.215 37 A C 2.426 179.868 177.584 -0.236 0.000 1.186 37 A CA 1.580 53.525 52.037 -0.153 0.000 0.616 37 A CB -0.644 18.280 19.000 -0.127 0.000 0.823 37 A HN 0.281 nan 8.150 nan 0.000 0.442 38 A N -1.000 121.696 122.820 -0.206 0.000 1.933 38 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 38 A C 2.143 179.594 177.584 -0.223 0.000 1.175 38 A CA 2.132 54.022 52.037 -0.245 0.000 0.628 38 A CB -0.490 18.414 19.000 -0.161 0.000 0.814 38 A HN 0.531 nan 8.150 nan 0.000 0.444 39 Q N -0.023 119.682 119.800 -0.158 0.000 2.084 39 Q HA -0.029 4.309 4.340 -0.003 0.000 0.202 39 Q C 2.023 177.935 176.000 -0.147 0.000 0.978 39 Q CA 2.150 57.877 55.803 -0.125 0.000 0.844 39 Q CB -0.634 28.052 28.738 -0.088 0.000 0.898 39 Q HN 0.552 nan 8.270 nan 0.000 0.426 40 A N -0.338 122.378 122.820 -0.174 0.000 1.930 40 A HA -0.083 4.235 4.320 -0.003 0.000 0.217 40 A C 1.890 179.329 177.584 -0.242 0.000 1.175 40 A CA 1.730 53.661 52.037 -0.176 0.000 0.627 40 A CB -0.585 18.317 19.000 -0.163 0.000 0.815 40 A HN 0.496 nan 8.150 nan 0.000 0.443 41 V N -4.166 115.510 119.914 -0.397 0.000 3.621 41 V HA 0.546 4.664 4.120 -0.003 0.000 0.285 41 V C 1.168 177.048 176.094 -0.357 0.000 1.346 41 V CA 0.507 62.479 62.300 -0.546 0.000 1.104 41 V CB -0.805 30.208 31.823 -1.351 0.000 0.913 41 V HN 1.505 nan 8.190 nan 0.000 0.432 42 G N -0.019 108.638 108.800 -0.238 0.000 2.182 42 G HA2 0.057 4.015 3.960 -0.003 0.000 0.248 42 G HA3 0.057 4.015 3.960 -0.003 0.000 0.248 42 G C 0.162 175.005 174.900 -0.095 0.000 1.042 42 G CA 0.415 45.442 45.100 -0.121 0.000 0.775 42 G HN 1.621 nan 8.290 nan 0.000 0.501 43 A N -0.841 121.877 122.820 -0.171 0.000 2.346 43 A HA 0.880 5.198 4.320 -0.003 0.000 0.313 43 A C 0.174 177.699 177.584 -0.098 0.000 1.140 43 A CA -0.563 51.411 52.037 -0.105 0.000 0.826 43 A CB 1.046 19.952 19.000 -0.156 0.000 1.332 43 A HN 0.413 nan 8.150 nan 0.000 0.457 44 E N -0.259 119.892 120.200 -0.080 0.000 2.319 44 E HA 0.236 4.584 4.350 -0.003 0.000 0.268 44 E C 0.704 177.241 176.600 -0.104 0.000 1.050 44 E CA -0.503 55.860 56.400 -0.062 0.000 0.878 44 E CB 1.769 31.469 29.700 -0.001 0.000 1.066 44 E HN 0.391 nan 8.360 nan 0.000 0.406 45 V N 3.304 123.180 119.914 -0.064 0.000 2.568 45 V HA -0.173 3.945 4.120 -0.003 0.000 0.253 45 V C 1.713 177.766 176.094 -0.069 0.000 1.072 45 V CA 2.615 64.877 62.300 -0.064 0.000 1.084 45 V CB -0.608 31.195 31.823 -0.033 0.000 0.676 45 V HN 0.901 nan 8.190 nan 0.000 0.469 46 G N -1.474 107.292 108.800 -0.058 0.000 2.509 46 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.218 46 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.218 46 G C 1.366 176.106 174.900 -0.266 0.000 1.124 46 G CA 0.662 45.743 45.100 -0.031 0.000 0.776 46 G HN 0.613 nan 8.290 nan 0.000 0.547 47 Q N -0.548 118.973 119.800 -0.465 0.000 2.432 47 Q HA 0.139 4.477 4.340 -0.003 0.000 0.205 47 Q C 0.293 176.220 176.000 -0.121 0.000 0.945 47 Q CA -0.037 55.474 55.803 -0.487 0.000 0.924 47 Q CB 0.317 28.824 28.738 -0.386 0.000 1.016 47 Q HN 0.315 nan 8.270 nan 0.000 0.503 48 I N 1.927 122.447 120.570 -0.082 0.000 2.396 48 I HA 0.051 4.219 4.170 -0.003 0.000 0.289 48 I C -0.043 176.059 176.117 -0.025 0.000 1.056 48 I CA -0.128 61.156 61.300 -0.026 0.000 1.365 48 I CB 0.720 38.692 38.000 -0.046 0.000 1.407 48 I HN -0.195 nan 8.210 nan 0.000 0.509 49 V N 8.065 127.960 119.914 -0.031 0.000 2.406 49 V HA 0.241 4.359 4.120 -0.003 0.000 0.272 49 V C 0.540 176.627 176.094 -0.013 0.000 1.043 49 V CA -0.834 61.450 62.300 -0.026 0.000 0.915 49 V CB 0.869 32.654 31.823 -0.065 0.000 0.988 49 V HN 0.588 nan 8.190 nan 0.000 0.466 50 K N 2.942 123.356 120.400 0.023 0.000 2.211 50 K HA 0.472 4.790 4.320 -0.003 0.000 0.275 50 K C -0.262 176.386 176.600 0.079 0.000 1.024 50 K CA -0.247 56.066 56.287 0.043 0.000 0.887 50 K CB 1.425 33.959 32.500 0.056 0.000 1.084 50 K HN 0.606 nan 8.250 nan 0.000 0.463 51 S N 3.998 119.745 115.700 0.079 0.000 2.423 51 S HA 0.327 4.795 4.470 -0.003 0.000 0.317 51 S C -0.254 174.445 174.600 0.164 0.000 1.065 51 S CA -0.717 57.556 58.200 0.123 0.000 1.111 51 S CB 0.118 63.377 63.200 0.099 0.000 0.968 51 S HN 0.349 nan 8.310 nan 0.000 0.474 52 L N 3.294 124.673 121.223 0.261 0.000 2.317 52 L HA 0.617 4.955 4.340 -0.003 0.000 0.281 52 L C -0.511 176.621 176.870 0.437 0.000 1.024 52 L CA -1.019 54.022 54.840 0.335 0.000 0.810 52 L CB 1.394 43.752 42.059 0.499 0.000 1.240 52 L HN 0.238 nan 8.230 nan 0.000 0.427 53 V N 3.230 123.300 119.914 0.260 0.000 2.370 53 V HA 0.429 4.547 4.120 -0.003 0.000 0.279 53 V C -0.391 175.805 176.094 0.169 0.000 1.029 53 V CA -0.223 62.227 62.300 0.249 0.000 0.870 53 V CB 1.145 33.011 31.823 0.071 0.000 0.984 53 V HN 0.379 nan 8.190 nan 0.000 0.451 54 F N 3.183 123.308 119.950 0.291 0.000 2.579 54 F HA 0.748 5.272 4.527 -0.006 0.000 0.324 54 F C 0.001 175.980 175.800 0.298 0.000 1.058 54 F CA -0.887 57.272 58.000 0.264 0.000 0.944 54 F CB 2.224 41.398 39.000 0.291 0.000 1.245 54 F HN 0.151 nan 8.300 nan 0.000 0.477 55 V N 1.399 121.529 119.914 0.360 0.000 2.540 55 V HA 0.782 4.900 4.120 -0.003 0.000 0.302 55 V C 0.146 176.427 176.094 0.313 0.000 1.035 55 V CA -0.629 61.852 62.300 0.301 0.000 0.873 55 V CB 1.233 33.143 31.823 0.145 0.000 0.992 55 V HN 0.914 nan 8.190 nan 0.000 0.428 56 G N 2.174 111.203 108.800 0.383 0.000 2.795 56 G HA2 0.483 4.441 3.960 -0.003 0.000 0.267 56 G HA3 0.483 4.441 3.960 -0.003 0.000 0.267 56 G C 0.306 175.331 174.900 0.208 0.000 1.362 56 G CA -0.288 44.992 45.100 0.298 0.000 1.048 56 G HN 0.663 nan 8.290 nan 0.000 0.547 57 E N -0.492 119.806 120.200 0.163 0.000 2.285 57 E HA -0.023 4.325 4.350 -0.003 0.000 0.194 57 E C 1.135 177.800 176.600 0.109 0.000 0.997 57 E CA 0.717 57.185 56.400 0.113 0.000 0.845 57 E CB 0.166 29.917 29.700 0.085 0.000 0.782 57 E HN 0.348 nan 8.360 nan 0.000 0.491 58 K N 0.140 120.627 120.400 0.146 0.000 2.414 58 K HA 0.259 4.577 4.320 -0.003 0.000 0.204 58 K C 0.153 176.792 176.600 0.064 0.000 1.026 58 K CA 0.008 56.358 56.287 0.105 0.000 1.108 58 K CB 1.768 34.336 32.500 0.113 0.000 0.855 58 K HN 0.107 nan 8.250 nan 0.000 0.517 59 G N 0.343 109.188 108.800 0.076 0.000 2.369 59 G HA2 0.360 4.318 3.960 -0.003 0.000 0.293 59 G HA3 0.360 4.318 3.960 -0.003 0.000 0.293 59 G C -1.756 173.123 174.900 -0.036 0.000 1.301 59 G CA -0.596 44.480 45.100 -0.040 0.000 0.913 59 G HN 0.098 nan 8.290 nan 0.000 0.540 60 A N -0.926 121.814 122.820 -0.135 0.000 2.294 60 A HA 0.961 5.279 4.320 -0.003 0.000 0.330 60 A C -1.227 176.230 177.584 -0.211 0.000 1.133 60 A CA -0.490 51.548 52.037 0.002 0.000 0.836 60 A CB 0.960 19.985 19.000 0.040 0.000 1.190 60 A HN 1.224 nan 8.150 nan 0.000 0.492 61 Y N -0.720 119.692 120.300 0.187 0.000 2.581 61 Y HA 0.559 5.108 4.550 -0.002 0.000 0.345 61 Y C -0.383 175.600 175.900 0.139 0.000 1.036 61 Y CA -0.780 57.396 58.100 0.126 0.000 1.042 61 Y CB 2.037 40.577 38.460 0.133 0.000 1.289 61 Y HN 0.592 nan 8.280 nan 0.000 0.471 62 L N 3.146 124.452 121.223 0.138 0.000 2.298 62 L HA 0.534 4.872 4.340 -0.003 0.000 0.284 62 L C -1.798 175.043 176.870 -0.047 0.000 1.013 62 L CA -0.542 54.381 54.840 0.138 0.000 0.824 62 L CB 0.529 42.666 42.059 0.129 0.000 1.221 62 L HN 0.593 nan 8.230 nan 0.000 0.418 63 F N 5.246 125.344 119.950 0.247 0.000 2.411 63 F HA 0.408 4.935 4.527 0.000 0.000 0.352 63 F C -0.035 175.845 175.800 0.132 0.000 1.123 63 F CA -0.479 57.623 58.000 0.170 0.000 1.044 63 F CB 1.503 40.533 39.000 0.051 0.000 1.135 63 F HN 0.224 nan 8.300 nan 0.000 0.461 64 L N 5.496 126.852 121.223 0.222 0.000 2.264 64 L HA 0.541 4.879 4.340 -0.003 0.000 0.287 64 L C -0.746 176.208 176.870 0.139 0.000 1.039 64 L CA -0.691 54.234 54.840 0.143 0.000 0.829 64 L CB 0.702 42.806 42.059 0.076 0.000 1.211 64 L HN 0.294 nan 8.230 nan 0.000 0.427 65 V N 1.603 121.591 119.914 0.125 0.000 2.581 65 V HA 0.312 4.430 4.120 -0.003 0.000 0.303 65 V C 0.422 176.558 176.094 0.071 0.000 1.041 65 V CA -0.612 61.747 62.300 0.099 0.000 0.907 65 V CB 1.935 33.812 31.823 0.091 0.000 0.994 65 V HN 0.770 nan 8.190 nan 0.000 0.442 66 S N 2.996 118.740 115.700 0.074 0.000 2.562 66 S HA 0.226 4.694 4.470 -0.003 0.000 0.281 66 S C 1.522 176.151 174.600 0.047 0.000 1.333 66 S CA 0.226 58.468 58.200 0.070 0.000 1.052 66 S CB 1.087 64.359 63.200 0.120 0.000 0.884 66 S HN 1.122 nan 8.310 nan 0.000 0.506 67 G N 3.322 112.135 108.800 0.023 0.000 2.535 67 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.218 67 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.218 67 G C 1.173 176.085 174.900 0.020 0.000 1.122 67 G CA 0.870 45.977 45.100 0.011 0.000 0.769 67 G HN 0.871 nan 8.290 nan 0.000 0.549 68 K N -0.748 119.675 120.400 0.039 0.000 2.374 68 K HA 0.199 4.518 4.320 -0.003 0.000 0.196 68 K C 0.133 176.755 176.600 0.038 0.000 1.023 68 K CA -0.258 56.054 56.287 0.043 0.000 1.103 68 K CB 0.314 32.856 32.500 0.070 0.000 0.848 68 K HN 0.054 nan 8.250 nan 0.000 0.528 69 N N 1.231 119.954 118.700 0.038 0.000 2.531 69 N HA 0.389 5.127 4.740 -0.003 0.000 0.290 69 N C -1.090 174.431 175.510 0.018 0.000 1.257 69 N CA -0.700 52.366 53.050 0.027 0.000 0.863 69 N CB 1.489 39.996 38.487 0.033 0.000 1.320 69 N HN 0.012 nan 8.380 nan 0.000 0.538 70 R N 0.244 120.746 120.500 0.003 0.000 2.628 70 R HA 0.386 4.724 4.340 -0.003 0.000 0.288 70 R C -0.840 175.437 176.300 -0.038 0.000 0.980 70 R CA -0.963 55.133 56.100 -0.006 0.000 0.891 70 R CB 2.036 32.331 30.300 -0.008 0.000 1.188 70 R HN 0.337 nan 8.270 nan 0.000 0.450 71 L N 2.529 123.714 121.223 -0.063 0.000 2.462 71 L HA 0.085 4.423 4.340 -0.003 0.000 0.272 71 L C -0.245 176.507 176.870 -0.196 0.000 1.166 71 L CA 0.518 55.256 54.840 -0.169 0.000 0.880 71 L CB 0.362 42.243 42.059 -0.296 0.000 1.142 71 L HN 0.481 nan 8.230 nan 0.000 0.473 72 D N 4.327 124.601 120.400 -0.208 0.000 2.347 72 D HA 0.042 4.680 4.640 -0.003 0.000 0.235 72 D C 0.835 176.971 176.300 -0.273 0.000 1.149 72 D CA -0.291 53.599 54.000 -0.183 0.000 0.850 72 D CB 1.134 41.855 40.800 -0.132 0.000 1.061 72 D HN 0.616 nan 8.370 nan 0.000 0.487 73 L N 4.270 125.335 121.223 -0.264 0.000 2.362 73 L HA 0.096 4.434 4.340 -0.003 0.000 0.219 73 L C 2.234 178.963 176.870 -0.235 0.000 1.134 73 L CA 1.384 56.034 54.840 -0.316 0.000 0.807 73 L CB -0.277 41.651 42.059 -0.219 0.000 0.927 73 L HN 0.628 nan 8.230 nan 0.000 0.447 74 G N -0.891 107.808 108.800 -0.168 0.000 2.421 74 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.216 74 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.216 74 G C 1.736 176.549 174.900 -0.146 0.000 1.171 74 G CA 0.703 45.726 45.100 -0.128 0.000 0.775 74 G HN 0.348 nan 8.290 nan 0.000 0.543 75 K N 0.506 120.807 120.400 -0.165 0.000 2.057 75 K HA 0.129 4.447 4.320 -0.003 0.000 0.206 75 K C 2.953 179.417 176.600 -0.226 0.000 1.050 75 K CA 0.889 57.078 56.287 -0.163 0.000 0.935 75 K CB -0.193 32.223 32.500 -0.140 0.000 0.715 75 K HN 0.256 nan 8.250 nan 0.000 0.439 76 A N 1.326 123.939 122.820 -0.344 0.000 1.902 76 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 76 A C 2.308 179.688 177.584 -0.340 0.000 1.181 76 A CA 2.299 54.054 52.037 -0.471 0.000 0.623 76 A CB -1.159 17.265 19.000 -0.960 0.000 0.818 76 A HN 0.491 nan 8.150 nan 0.000 0.443 77 T N -2.123 112.267 114.554 -0.274 0.000 2.821 77 T HA -0.111 4.237 4.350 -0.003 0.000 0.267 77 T C 1.918 176.531 174.700 -0.145 0.000 1.046 77 T CA 1.220 63.207 62.100 -0.187 0.000 1.139 77 T CB -0.347 68.441 68.868 -0.133 0.000 0.871 77 T HN 0.515 nan 8.240 nan 0.000 0.454 78 R N 0.568 120.986 120.500 -0.137 0.000 2.115 78 R HA 0.208 4.546 4.340 -0.003 0.000 0.230 78 R C 2.504 178.745 176.300 -0.098 0.000 1.111 78 R CA 0.949 56.992 56.100 -0.096 0.000 0.976 78 R CB -0.540 29.711 30.300 -0.082 0.000 0.870 78 R HN 0.381 nan 8.270 nan 0.000 0.445 79 L N -0.145 120.981 121.223 -0.161 0.000 2.072 79 L HA -0.117 4.221 4.340 -0.003 0.000 0.205 79 L C 2.124 178.917 176.870 -0.128 0.000 1.079 79 L CA 0.904 55.635 54.840 -0.182 0.000 0.752 79 L CB -0.156 41.642 42.059 -0.435 0.000 0.906 79 L HN 0.015 nan 8.230 nan 0.000 0.436 80 V N -0.414 119.379 119.914 -0.201 0.000 3.129 80 V HA 0.074 4.192 4.120 -0.003 0.000 0.259 80 V C 1.502 177.571 176.094 -0.042 0.000 1.116 80 V CA 1.093 63.297 62.300 -0.160 0.000 1.127 80 V CB -0.346 31.202 31.823 -0.458 0.000 0.742 80 V HN 0.717 nan 8.190 nan 0.000 0.474 81 G N -0.149 108.622 108.800 -0.048 0.000 2.160 81 G HA2 0.005 3.963 3.960 -0.003 0.000 0.244 81 G HA3 0.005 3.963 3.960 -0.003 0.000 0.244 81 G C 0.339 175.237 174.900 -0.004 0.000 1.022 81 G CA 0.300 45.394 45.100 -0.011 0.000 0.741 81 G HN 1.254 nan 8.290 nan 0.000 0.508 82 G N -1.176 107.609 108.800 -0.025 0.000 2.441 82 G HA2 0.795 4.753 3.960 -0.003 0.000 0.294 82 G HA3 0.795 4.753 3.960 -0.003 0.000 0.294 82 G C -3.098 171.790 174.900 -0.020 0.000 1.393 82 G CA 0.041 45.139 45.100 -0.004 0.000 0.796 82 G HN 0.426 nan 8.290 nan 0.000 0.494 83 P HA 0.515 nan 4.420 nan 0.000 0.272 83 P C -0.770 176.548 177.300 0.031 0.000 1.230 83 P CA -0.121 62.982 63.100 0.006 0.000 0.788 83 P CB 1.467 33.179 31.700 0.019 0.000 0.949 84 L N 1.320 122.569 121.223 0.043 0.000 2.393 84 L HA 0.627 4.965 4.340 -0.003 0.000 0.260 84 L C 0.388 177.371 176.870 0.189 0.000 1.002 84 L CA -0.926 53.992 54.840 0.130 0.000 0.818 84 L CB 2.593 44.702 42.059 0.083 0.000 1.369 84 L HN 0.490 nan 8.230 nan 0.000 0.412 85 R N 0.706 121.347 120.500 0.235 0.000 2.725 85 R HA 0.550 4.888 4.340 -0.003 0.000 0.277 85 R C -1.497 174.773 176.300 -0.049 0.000 0.987 85 R CA -1.017 55.155 56.100 0.119 0.000 0.901 85 R CB 1.662 31.991 30.300 0.048 0.000 1.207 85 R HN 0.529 nan 8.270 nan 0.000 0.463 86 Q N 1.355 120.932 119.800 -0.371 0.000 2.392 86 Q HA 0.346 4.684 4.340 -0.003 0.000 0.262 86 Q C -0.055 175.722 176.000 -0.372 0.000 1.003 86 Q CA -0.190 55.089 55.803 -0.873 0.000 0.888 86 Q CB 0.698 29.024 28.738 -0.686 0.000 1.260 86 Q HN 0.678 nan 8.270 nan 0.000 0.435 87 A N 1.951 124.584 122.820 -0.311 0.000 2.425 87 A HA 0.296 4.614 4.320 -0.003 0.000 0.249 87 A C 0.456 177.966 177.584 -0.123 0.000 1.084 87 A CA -0.338 51.620 52.037 -0.131 0.000 0.781 87 A CB 0.148 19.104 19.000 -0.074 0.000 1.019 87 A HN 0.758 nan 8.150 nan 0.000 0.490 88 T N 0.422 114.932 114.554 -0.074 0.000 2.813 88 T HA 0.313 4.661 4.350 -0.003 0.000 0.297 88 T C -1.788 172.883 174.700 -0.048 0.000 1.036 88 T CA -0.966 61.099 62.100 -0.059 0.000 1.044 88 T CB 0.417 69.263 68.868 -0.038 0.000 0.993 88 T HN 0.348 nan 8.240 nan 0.000 0.535 89 P HA -0.122 nan 4.420 nan 0.000 0.216 89 P C 1.273 178.562 177.300 -0.018 0.000 1.154 89 P CA 1.187 64.272 63.100 -0.024 0.000 0.865 89 P CB 0.030 31.720 31.700 -0.018 0.000 0.789 90 E N -0.171 120.017 120.200 -0.019 0.000 2.051 90 E HA -0.186 4.162 4.350 -0.003 0.000 0.192 90 E C 1.934 178.524 176.600 -0.018 0.000 0.991 90 E CA 1.329 57.719 56.400 -0.016 0.000 0.799 90 E CB -0.878 28.813 29.700 -0.015 0.000 0.748 90 E HN 0.449 nan 8.360 nan 0.000 0.449 91 E N 0.181 120.368 120.200 -0.021 0.000 2.106 91 E HA -0.104 4.244 4.350 -0.003 0.000 0.192 91 E C 2.129 178.716 176.600 -0.022 0.000 0.984 91 E CA 0.930 57.318 56.400 -0.019 0.000 0.806 91 E CB -0.042 29.646 29.700 -0.019 0.000 0.750 91 E HN 0.027 nan 8.360 nan 0.000 0.458 92 V N 1.566 121.465 119.914 -0.025 0.000 2.252 92 V HA -0.325 3.793 4.120 -0.003 0.000 0.249 92 V C 2.499 178.586 176.094 -0.011 0.000 1.056 92 V CA 2.191 64.478 62.300 -0.023 0.000 1.022 92 V CB -0.530 31.284 31.823 -0.015 0.000 0.641 92 V HN 0.234 nan 8.190 nan 0.000 0.445 93 R N -0.245 120.253 120.500 -0.004 0.000 2.091 93 R HA -0.241 4.097 4.340 -0.003 0.000 0.238 93 R C 2.433 178.715 176.300 -0.030 0.000 1.136 93 R CA 2.193 58.287 56.100 -0.011 0.000 0.959 93 R CB -0.310 29.979 30.300 -0.018 0.000 0.856 93 R HN 0.712 nan 8.270 nan 0.000 0.437 94 E N 0.309 120.494 120.200 -0.025 0.000 2.077 94 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 94 E C 2.040 178.628 176.600 -0.020 0.000 0.989 94 E CA 1.224 57.609 56.400 -0.025 0.000 0.800 94 E CB -0.040 29.650 29.700 -0.018 0.000 0.746 94 E HN 0.398 nan 8.360 nan 0.000 0.452 95 L N 0.114 121.324 121.223 -0.021 0.000 2.156 95 L HA -0.081 4.257 4.340 -0.003 0.000 0.208 95 L C 2.700 179.553 176.870 -0.029 0.000 1.095 95 L CA 1.617 56.444 54.840 -0.022 0.000 0.770 95 L CB -0.161 41.880 42.059 -0.030 0.000 0.914 95 L HN 0.338 nan 8.230 nan 0.000 0.439 96 T N -5.614 108.910 114.554 -0.049 0.000 2.978 96 T HA 0.296 4.644 4.350 -0.003 0.000 0.248 96 T C 1.445 176.228 174.700 0.138 0.000 1.018 96 T CA 0.591 62.682 62.100 -0.015 0.000 1.026 96 T CB 1.036 69.774 68.868 -0.215 0.000 1.032 96 T HN 0.338 nan 8.240 nan 0.000 0.485 97 G N 0.922 109.704 108.800 -0.029 0.000 2.176 97 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.232 97 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.232 97 G C -0.192 174.392 174.900 -0.528 0.000 0.986 97 G CA -0.088 44.837 45.100 -0.292 0.000 0.643 97 G HN 0.558 nan 8.290 nan 0.000 0.522 98 F N 0.896 120.847 119.950 0.001 0.000 2.579 98 F HA 0.841 5.365 4.527 -0.004 0.000 0.324 98 F C 0.669 176.467 175.800 -0.003 0.000 1.058 98 F CA -0.734 57.273 58.000 0.012 0.000 0.944 98 F CB 1.564 40.587 39.000 0.038 0.000 1.245 98 F HN 0.270 nan 8.300 nan 0.000 0.477 99 A N 1.453 124.386 122.820 0.188 0.000 2.366 99 A HA 0.465 4.783 4.320 -0.003 0.000 0.249 99 A C -0.344 177.296 177.584 0.093 0.000 1.084 99 A CA -0.378 51.719 52.037 0.099 0.000 0.794 99 A CB 0.151 19.195 19.000 0.073 0.000 1.034 99 A HN 0.705 nan 8.150 nan 0.000 0.491 100 I N 0.961 121.561 120.570 0.049 0.000 2.710 100 I HA 0.399 4.567 4.170 -0.003 0.000 0.286 100 I C 1.326 177.464 176.117 0.036 0.000 1.181 100 I CA 2.021 63.340 61.300 0.032 0.000 1.430 100 I CB 0.638 38.641 38.000 0.006 0.000 1.367 100 I HN 1.283 nan 8.210 nan 0.000 0.577 101 G N 4.298 113.118 108.800 0.034 0.000 2.259 101 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.217 101 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.217 101 G C 0.743 175.663 174.900 0.032 0.000 1.001 101 G CA 0.008 45.126 45.100 0.030 0.000 0.627 101 G HN 1.398 nan 8.290 nan 0.000 0.501 102 G N 0.014 108.842 108.800 0.045 0.000 4.299 102 G HA2 0.525 4.483 3.960 -0.003 0.000 0.290 102 G HA3 0.525 4.483 3.960 -0.003 0.000 0.290 102 G C 0.198 175.096 174.900 -0.003 0.000 1.019 102 G CA 0.575 45.696 45.100 0.034 0.000 0.790 102 G HN 0.959 nan 8.290 nan 0.000 0.452 103 V N 3.416 123.334 119.914 0.007 0.000 2.540 103 V HA 0.154 4.272 4.120 -0.003 0.000 0.297 103 V C -1.311 174.732 176.094 -0.086 0.000 1.024 103 V CA -0.729 61.549 62.300 -0.036 0.000 1.105 103 V CB 1.073 32.911 31.823 0.025 0.000 0.938 103 V HN 0.253 nan 8.190 nan 0.000 0.482 104 P HA 0.354 nan 4.420 nan 0.000 0.278 104 P C -2.548 174.788 177.300 0.059 0.000 1.266 104 P CA -2.093 60.929 63.100 -0.129 0.000 0.807 104 P CB 1.118 32.600 31.700 -0.363 0.000 1.094 105 P HA 0.034 nan 4.420 nan 0.000 0.245 105 P C 0.068 177.240 177.300 -0.214 0.000 1.206 105 P CA 0.595 63.691 63.100 -0.008 0.000 0.781 105 P CB 0.185 31.893 31.700 0.013 0.000 0.994 106 V N -6.685 113.069 119.914 -0.267 0.000 3.182 106 V HA 0.885 5.003 4.120 -0.003 0.000 0.308 106 V C 0.672 176.599 176.094 -0.278 0.000 1.240 106 V CA -0.509 61.569 62.300 -0.370 0.000 1.063 106 V CB 0.920 32.620 31.823 -0.205 0.000 1.076 106 V HN 0.124 nan 8.190 nan 0.000 0.446 107 G N -0.006 108.702 108.800 -0.154 0.000 2.132 107 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.228 107 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.228 107 G C -0.083 175.004 174.900 0.310 0.000 1.000 107 G CA 0.543 45.701 45.100 0.096 0.000 0.693 107 G HN 1.300 nan 8.290 nan 0.000 0.515 108 H N -0.328 118.836 119.070 0.157 0.000 2.551 108 H HA 0.297 4.852 4.556 -0.003 0.000 0.358 108 H C 1.531 176.912 175.328 0.089 0.000 1.151 108 H CA -0.545 55.598 56.048 0.158 0.000 1.374 108 H CB 0.729 30.556 29.762 0.109 0.000 1.473 108 H HN 0.059 nan 8.280 nan 0.000 0.574 109 N N 0.717 119.534 118.700 0.196 0.000 2.061 109 N HA -0.098 4.641 4.740 -0.003 0.000 0.193 109 N C 0.086 175.646 175.510 0.084 0.000 1.030 109 N CA 1.343 54.448 53.050 0.093 0.000 0.856 109 N CB 0.023 38.537 38.487 0.046 0.000 1.023 109 N HN 0.477 nan 8.380 nan 0.000 0.424 110 T N 3.055 117.668 114.554 0.099 0.000 2.792 110 T HA 0.298 4.647 4.350 -0.003 0.000 0.280 110 T C -2.597 172.160 174.700 0.096 0.000 0.990 110 T CA -1.254 60.886 62.100 0.068 0.000 0.960 110 T CB 2.669 71.558 68.868 0.035 0.000 0.939 110 T HN 0.050 nan 8.240 nan 0.000 0.439 111 P HA 0.215 nan 4.420 nan 0.000 0.271 111 P C -0.871 176.441 177.300 0.020 0.000 1.233 111 P CA -0.202 62.919 63.100 0.034 0.000 0.764 111 P CB 0.521 32.219 31.700 -0.003 0.000 0.825 112 L N 6.219 127.473 121.223 0.051 0.000 2.322 112 L HA 0.472 4.810 4.340 -0.003 0.000 0.279 112 L C -1.639 175.199 176.870 -0.053 0.000 1.036 112 L CA -2.450 52.390 54.840 0.001 0.000 0.807 112 L CB 1.289 43.394 42.059 0.077 0.000 1.226 112 L HN 0.239 nan 8.230 nan 0.000 0.433 113 P HA 0.280 nan 4.420 nan 0.000 0.271 113 P C -1.133 176.086 177.300 -0.135 0.000 1.218 113 P CA -0.253 62.767 63.100 -0.134 0.000 0.780 113 P CB 1.478 33.104 31.700 -0.123 0.000 0.901 114 A N 2.423 125.092 122.820 -0.252 0.000 2.454 114 A HA 0.725 5.043 4.320 -0.003 0.000 0.302 114 A C -1.682 175.607 177.584 -0.491 0.000 1.079 114 A CA -0.595 51.282 52.037 -0.267 0.000 0.731 114 A CB 1.220 20.142 19.000 -0.130 0.000 1.299 114 A HN 0.473 nan 8.150 nan 0.000 0.413 115 Y N -0.138 120.005 120.300 -0.261 0.000 2.446 115 Y HA 0.651 5.200 4.550 -0.001 0.000 0.345 115 Y C -0.338 175.532 175.900 -0.050 0.000 0.984 115 Y CA -0.549 57.456 58.100 -0.159 0.000 1.058 115 Y CB 2.324 40.658 38.460 -0.209 0.000 1.220 115 Y HN 0.703 nan 8.280 nan 0.000 0.455 116 L N 3.398 124.701 121.223 0.134 0.000 2.376 116 L HA 0.458 4.796 4.340 -0.003 0.000 0.275 116 L C -0.711 176.228 176.870 0.115 0.000 0.987 116 L CA -0.870 54.033 54.840 0.104 0.000 0.828 116 L CB 1.171 43.255 42.059 0.043 0.000 1.249 116 L HN 0.605 nan 8.230 nan 0.000 0.409 117 D N 4.091 124.562 120.400 0.119 0.000 2.554 117 D HA -0.133 4.505 4.640 -0.003 0.000 0.251 117 D C 1.270 177.617 176.300 0.078 0.000 1.213 117 D CA 0.723 54.782 54.000 0.098 0.000 0.900 117 D CB 0.949 41.806 40.800 0.094 0.000 1.135 117 D HN 0.772 nan 8.370 nan 0.000 0.522 118 E N 2.482 122.720 120.200 0.063 0.000 2.219 118 E HA -0.268 4.080 4.350 -0.003 0.000 0.198 118 E C 0.733 177.352 176.600 0.033 0.000 0.998 118 E CA 0.992 57.418 56.400 0.043 0.000 0.818 118 E CB -0.029 29.690 29.700 0.031 0.000 0.741 118 E HN 0.381 nan 8.360 nan 0.000 0.477 119 D N 0.987 121.412 120.400 0.042 0.000 2.263 119 D HA -0.093 4.545 4.640 -0.003 0.000 0.208 119 D C 1.919 178.261 176.300 0.071 0.000 0.971 119 D CA 0.703 54.722 54.000 0.031 0.000 0.867 119 D CB -0.112 40.723 40.800 0.059 0.000 0.929 119 D HN 0.278 nan 8.370 nan 0.000 0.492 120 L N -0.067 121.237 121.223 0.134 0.000 2.201 120 L HA -0.084 4.254 4.340 -0.003 0.000 0.212 120 L C 2.162 179.136 176.870 0.173 0.000 1.105 120 L CA 0.435 55.413 54.840 0.230 0.000 0.775 120 L CB -0.199 41.946 42.059 0.143 0.000 0.913 120 L HN 0.070 nan 8.230 nan 0.000 0.440 121 L N -0.470 120.792 121.223 0.064 0.000 2.456 121 L HA -0.077 4.261 4.340 -0.003 0.000 0.224 121 L C 2.317 179.175 176.870 -0.021 0.000 1.148 121 L CA 0.730 55.588 54.840 0.029 0.000 0.825 121 L CB -0.754 41.314 42.059 0.014 0.000 0.937 121 L HN 0.294 nan 8.230 nan 0.000 0.450 122 G N -1.376 107.349 108.800 -0.125 0.000 2.813 122 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.209 122 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.209 122 G C 0.226 174.961 174.900 -0.275 0.000 1.150 122 G CA -0.152 44.806 45.100 -0.237 0.000 0.785 122 G HN 0.200 nan 8.290 nan 0.000 0.535 123 Y N 0.127 120.436 120.300 0.014 0.000 2.376 123 Y HA 0.294 4.842 4.550 -0.004 0.000 0.325 123 Y C -0.869 175.036 175.900 0.009 0.000 1.199 123 Y CA -2.309 55.801 58.100 0.017 0.000 1.206 123 Y CB 1.795 40.270 38.460 0.025 0.000 1.229 123 Y HN -0.111 nan 8.280 nan 0.000 0.480 124 P HA -0.120 nan 4.420 nan 0.000 0.221 124 P C -0.395 176.944 177.300 0.065 0.000 1.150 124 P CA 1.373 64.533 63.100 0.101 0.000 0.800 124 P CB 0.670 32.425 31.700 0.091 0.000 0.787 125 E N -0.339 119.902 120.200 0.067 0.000 2.412 125 E HA 0.434 4.783 4.350 -0.003 0.000 0.279 125 E C -1.385 175.154 176.600 -0.100 0.000 0.984 125 E CA -1.007 55.353 56.400 -0.066 0.000 0.788 125 E CB 2.606 32.209 29.700 -0.162 0.000 1.277 125 E HN -0.127 nan 8.360 nan 0.000 0.455 126 V N -1.954 117.819 119.914 -0.234 0.000 3.102 126 V HA 0.773 4.892 4.120 -0.003 0.000 0.312 126 V C -1.666 174.191 176.094 -0.395 0.000 1.135 126 V CA -0.955 61.228 62.300 -0.194 0.000 1.022 126 V CB 1.675 33.434 31.823 -0.106 0.000 1.056 126 V HN 0.739 nan 8.190 nan 0.000 0.436 127 W N 1.408 122.576 121.300 -0.219 0.000 2.424 127 W HA 0.865 5.522 4.660 -0.004 0.000 0.318 127 W C 0.234 176.539 176.519 -0.356 0.000 1.016 127 W CA -0.120 57.064 57.345 -0.269 0.000 1.268 127 W CB 1.811 31.159 29.460 -0.187 0.000 1.297 127 W HN 0.987 nan 8.180 nan 0.000 0.428 128 A N 2.188 124.713 122.820 -0.491 0.000 2.269 128 A HA 0.889 5.208 4.320 -0.003 0.000 0.319 128 A C 0.046 177.385 177.584 -0.409 0.000 1.110 128 A CA -0.703 51.000 52.037 -0.558 0.000 0.847 128 A CB 0.481 18.921 19.000 -0.933 0.000 1.161 128 A HN 0.766 nan 8.150 nan 0.000 0.497 129 A N -0.192 122.508 122.820 -0.200 0.000 2.498 129 A HA 0.470 4.788 4.320 -0.003 0.000 0.239 129 A C 1.036 178.628 177.584 0.014 0.000 1.068 129 A CA 0.321 52.316 52.037 -0.070 0.000 0.766 129 A CB -0.159 18.811 19.000 -0.050 0.000 1.003 129 A HN 1.709 nan 8.150 nan 0.000 0.497 130 G N 0.086 108.924 108.800 0.062 0.000 3.605 130 G HA2 0.473 4.431 3.960 -0.003 0.000 0.277 130 G HA3 0.473 4.431 3.960 -0.003 0.000 0.277 130 G C 0.923 175.850 174.900 0.046 0.000 1.093 130 G CA 0.517 45.691 45.100 0.124 0.000 0.821 130 G HN 2.172 nan 8.290 nan 0.000 0.532 131 G N -0.498 108.266 108.800 -0.061 0.000 2.278 131 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.210 131 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.210 131 G C 0.413 175.405 174.900 0.153 0.000 1.000 131 G CA 0.584 45.691 45.100 0.013 0.000 0.635 131 G HN 1.529 nan 8.290 nan 0.000 0.495 132 T N -3.202 111.406 114.554 0.089 0.000 2.816 132 T HA 0.678 5.026 4.350 -0.003 0.000 0.299 132 T C -2.562 172.165 174.700 0.045 0.000 1.230 132 T CA -0.614 61.535 62.100 0.081 0.000 1.007 132 T CB 2.437 71.355 68.868 0.083 0.000 1.289 132 T HN -0.118 nan 8.240 nan 0.000 0.508 133 P HA 0.112 nan 4.420 nan 0.000 0.225 133 P C 1.083 178.389 177.300 0.009 0.000 1.148 133 P CA 0.590 63.699 63.100 0.016 0.000 0.779 133 P CB 0.071 31.778 31.700 0.013 0.000 0.780 134 R N -1.110 119.402 120.500 0.020 0.000 2.246 134 R HA 0.317 4.655 4.340 -0.003 0.000 0.199 134 R C 0.786 177.101 176.300 0.025 0.000 0.984 134 R CA 0.112 56.221 56.100 0.015 0.000 1.015 134 R CB 0.136 30.449 30.300 0.022 0.000 0.930 134 R HN 0.102 nan 8.270 nan 0.000 0.475 135 A N 1.147 123.993 122.820 0.044 0.000 2.340 135 A HA 0.740 5.059 4.320 -0.003 0.000 0.331 135 A C -0.778 176.857 177.584 0.085 0.000 1.140 135 A CA -0.552 51.528 52.037 0.071 0.000 0.801 135 A CB 1.057 20.112 19.000 0.091 0.000 1.234 135 A HN 0.080 nan 8.150 nan 0.000 0.469 136 L N 0.514 121.820 121.223 0.138 0.000 2.479 136 L HA 0.737 5.076 4.340 -0.003 0.000 0.255 136 L C -1.289 175.774 176.870 0.322 0.000 1.026 136 L CA -0.670 54.277 54.840 0.178 0.000 0.842 136 L CB 2.423 44.608 42.059 0.210 0.000 1.444 136 L HN 0.850 nan 8.230 nan 0.000 0.409 137 F N -0.702 119.345 119.950 0.162 0.000 2.574 137 F HA 0.654 5.180 4.527 -0.003 0.000 0.313 137 F C -0.645 175.060 175.800 -0.157 0.000 1.130 137 F CA -0.933 57.089 58.000 0.037 0.000 0.936 137 F CB 1.292 40.266 39.000 -0.043 0.000 1.219 137 F HN 0.359 nan 8.300 nan 0.000 0.445 138 R N 2.889 123.186 120.500 -0.338 0.000 2.490 138 R HA 0.826 5.164 4.340 -0.003 0.000 0.280 138 R C -1.229 174.843 176.300 -0.381 0.000 1.077 138 R CA -0.093 55.432 56.100 -0.957 0.000 1.065 138 R CB 0.967 30.433 30.300 -1.389 0.000 1.003 138 R HN 1.150 nan 8.270 nan 0.000 0.470 139 A N 1.978 124.556 122.820 -0.404 0.000 2.604 139 A HA 0.335 4.653 4.320 -0.003 0.000 0.295 139 A C -0.688 176.803 177.584 -0.154 0.000 1.067 139 A CA -0.720 51.221 52.037 -0.160 0.000 0.683 139 A CB 1.394 20.384 19.000 -0.018 0.000 1.281 139 A HN 0.809 nan 8.150 nan 0.000 0.407 140 T N -0.177 114.345 114.554 -0.054 0.000 2.899 140 T HA 0.487 4.835 4.350 -0.003 0.000 0.295 140 T C -1.933 172.761 174.700 -0.009 0.000 1.033 140 T CA -1.174 60.913 62.100 -0.021 0.000 1.084 140 T CB 0.892 69.777 68.868 0.028 0.000 0.979 140 T HN 0.216 nan 8.240 nan 0.000 0.532 141 P HA -0.087 nan 4.420 nan 0.000 0.216 141 P C 1.539 178.848 177.300 0.014 0.000 1.150 141 P CA 1.057 64.165 63.100 0.014 0.000 0.837 141 P CB 0.085 31.811 31.700 0.043 0.000 0.786 142 K N 0.376 120.795 120.400 0.031 0.000 2.063 142 K HA -0.212 4.106 4.320 -0.003 0.000 0.208 142 K C 1.855 178.491 176.600 0.060 0.000 1.048 142 K CA 1.657 57.971 56.287 0.045 0.000 0.928 142 K CB -0.247 32.287 32.500 0.057 0.000 0.713 142 K HN 0.124 nan 8.250 nan 0.000 0.442 143 E N 0.650 120.896 120.200 0.077 0.000 2.106 143 E HA -0.164 4.184 4.350 -0.003 0.000 0.192 143 E C 2.100 178.627 176.600 -0.120 0.000 0.984 143 E CA 0.837 57.291 56.400 0.090 0.000 0.806 143 E CB -0.079 29.725 29.700 0.174 0.000 0.750 143 E HN 0.332 nan 8.360 nan 0.000 0.458 144 L N 0.902 122.078 121.223 -0.078 0.000 2.046 144 L HA -0.185 4.154 4.340 -0.003 0.000 0.208 144 L C 2.236 179.043 176.870 -0.106 0.000 1.077 144 L CA 0.981 55.760 54.840 -0.102 0.000 0.747 144 L CB -0.039 41.979 42.059 -0.069 0.000 0.896 144 L HN 0.199 nan 8.230 nan 0.000 0.432 145 L N -0.636 120.550 121.223 -0.061 0.000 2.093 145 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 145 L C 2.746 179.580 176.870 -0.059 0.000 1.085 145 L CA 1.125 55.937 54.840 -0.048 0.000 0.755 145 L CB -0.600 41.450 42.059 -0.016 0.000 0.904 145 L HN 0.298 nan 8.230 nan 0.000 0.435 146 A N -0.336 122.455 122.820 -0.048 0.000 1.929 146 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 146 A C 2.229 179.738 177.584 -0.126 0.000 1.176 146 A CA 1.022 53.059 52.037 -0.000 0.000 0.628 146 A CB -0.497 18.620 19.000 0.195 0.000 0.816 146 A HN 0.331 nan 8.150 nan 0.000 0.444 147 L N -0.185 120.809 121.223 -0.382 0.000 2.056 147 L HA -0.142 4.196 4.340 -0.003 0.000 0.207 147 L C 2.833 179.569 176.870 -0.223 0.000 1.078 147 L CA 1.882 56.437 54.840 -0.475 0.000 0.749 147 L CB -0.412 41.303 42.059 -0.573 0.000 0.901 147 L HN 0.661 nan 8.230 nan 0.000 0.433 148 T N -4.857 109.597 114.554 -0.166 0.000 3.037 148 T HA 0.183 4.531 4.350 -0.003 0.000 0.252 148 T C 1.456 176.094 174.700 -0.103 0.000 1.073 148 T CA 0.444 62.470 62.100 -0.124 0.000 1.091 148 T CB 0.483 69.289 68.868 -0.103 0.000 0.935 148 T HN 0.395 nan 8.240 nan 0.000 0.488 149 G N 1.830 110.577 108.800 -0.088 0.000 2.179 149 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.257 149 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.257 149 G C 0.296 175.132 174.900 -0.107 0.000 1.010 149 G CA 0.046 45.100 45.100 -0.077 0.000 0.736 149 G HN 1.176 nan 8.290 nan 0.000 0.513 150 A N -0.635 122.118 122.820 -0.112 0.000 2.386 150 A HA 0.613 4.931 4.320 -0.003 0.000 0.248 150 A C 0.662 178.161 177.584 -0.142 0.000 1.082 150 A CA 0.659 52.606 52.037 -0.150 0.000 0.789 150 A CB 0.450 19.388 19.000 -0.103 0.000 1.025 150 A HN 0.816 nan 8.150 nan 0.000 0.490 151 Q N 1.749 121.416 119.800 -0.223 0.000 2.274 151 Q HA 0.451 4.789 4.340 -0.003 0.000 0.256 151 Q C -0.946 175.049 176.000 -0.008 0.000 0.927 151 Q CA -0.576 55.148 55.803 -0.132 0.000 0.939 151 Q CB 0.905 29.520 28.738 -0.206 0.000 1.201 151 Q HN 0.541 nan 8.270 nan 0.000 0.426 152 V N 3.114 123.042 119.914 0.022 0.000 2.585 152 V HA 0.420 4.538 4.120 -0.003 0.000 0.296 152 V C 0.169 176.323 176.094 0.100 0.000 1.035 152 V CA 0.570 62.903 62.300 0.055 0.000 1.084 152 V CB 0.455 32.299 31.823 0.036 0.000 0.953 152 V HN 0.877 nan 8.190 nan 0.000 0.483 153 A N 3.761 126.654 122.820 0.121 0.000 2.606 153 A HA 0.624 4.942 4.320 -0.003 0.000 0.293 153 A C -1.077 176.558 177.584 0.085 0.000 1.082 153 A CA -0.708 51.406 52.037 0.128 0.000 0.685 153 A CB 1.591 20.725 19.000 0.223 0.000 1.284 153 A HN 0.717 nan 8.150 nan 0.000 0.408 154 D N 1.022 121.453 120.400 0.052 0.000 2.339 154 D HA 0.474 5.112 4.640 -0.003 0.000 0.241 154 D C 0.311 176.616 176.300 0.009 0.000 1.183 154 D CA 0.047 54.062 54.000 0.024 0.000 0.859 154 D CB 0.318 41.122 40.800 0.007 0.000 1.067 154 D HN 0.353 nan 8.370 nan 0.000 0.484 155 L N 3.134 124.365 121.223 0.013 0.000 2.717 155 L HA 0.142 4.480 4.340 -0.003 0.000 0.239 155 L C 1.311 178.149 176.870 -0.053 0.000 1.086 155 L CA -0.346 54.481 54.840 -0.021 0.000 0.897 155 L CB -0.164 41.919 42.059 0.040 0.000 1.214 155 L HN 0.349 nan 8.230 nan 0.000 0.508 156 K N 1.199 121.584 120.400 -0.025 0.000 2.149 156 K HA 0.139 4.457 4.320 -0.003 0.000 0.245 156 K C -0.320 176.255 176.600 -0.043 0.000 1.024 156 K CA -0.525 55.745 56.287 -0.028 0.000 0.899 156 K CB 0.555 33.052 32.500 -0.005 0.000 1.038 156 K HN -0.068 nan 8.250 nan 0.000 0.496 157 E N 0.231 120.408 120.200 -0.039 0.000 2.480 157 E HA 0.006 4.354 4.350 -0.003 0.000 0.258 157 E C 0.361 176.942 176.600 -0.032 0.000 0.984 157 E CA -0.034 56.342 56.400 -0.040 0.000 0.930 157 E CB 0.559 30.241 29.700 -0.030 0.000 0.936 157 E HN 0.637 nan 8.360 nan 0.000 0.466 158 G N 0.000 108.778 108.800 -0.037 0.000 5.446 158 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 158 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 158 G CA 0.000 45.082 45.100 -0.029 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925