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 1vha_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLIRIGHGFD VHAFGEDRPL IIGGVEVPYH TGFIAHSDGD VALHALTDAI DATA SEQUENCE LGAAALGDIG KLFPXXXXXX XNADSRGLLR EAFRQVQEKG YKIGNVDITI DATA SEQUENCE IAQAPKXRPH IDAXRAKIAE DLQCDIEQVN VKATTTEKLG FTGRQEGIAC DATA SEQUENCE EAVALLIRQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.691 174.600 0.151 0.000 1.055 0 S CA 0.000 58.281 58.200 0.134 0.000 1.107 0 S CB 0.000 63.308 63.200 0.179 0.000 0.593 1 L N 0.789 122.083 121.223 0.119 0.000 2.357 1 L HA 0.524 4.864 4.340 -0.000 0.000 0.211 1 L C 0.218 177.172 176.870 0.140 0.000 1.075 1 L CA 0.788 55.693 54.840 0.109 0.000 0.830 1 L CB 0.268 42.364 42.059 0.061 0.000 0.996 1 L HN 0.543 nan 8.230 nan 0.000 0.467 2 I N 0.050 120.688 120.570 0.112 0.000 2.569 2 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 2 I C -1.235 174.894 176.117 0.020 0.000 1.088 2 I CA -0.614 60.727 61.300 0.068 0.000 1.047 2 I CB 1.451 39.476 38.000 0.041 0.000 1.237 2 I HN -0.020 nan 8.210 nan 0.000 0.421 3 R N 7.481 127.946 120.500 -0.059 0.000 2.621 3 R HA 0.566 4.906 4.340 -0.000 0.000 0.292 3 R C -1.147 175.094 176.300 -0.098 0.000 0.969 3 R CA -0.772 55.254 56.100 -0.124 0.000 0.887 3 R CB 2.650 32.751 30.300 -0.333 0.000 1.180 3 R HN 0.659 nan 8.270 nan 0.000 0.450 4 I N 0.727 121.261 120.570 -0.061 0.000 2.460 4 I HA 0.634 4.804 4.170 -0.000 0.000 0.298 4 I C -0.349 175.755 176.117 -0.023 0.000 0.989 4 I CA -0.310 60.971 61.300 -0.031 0.000 1.173 4 I CB 1.826 39.821 38.000 -0.007 0.000 1.338 4 I HN 0.692 nan 8.210 nan 0.000 0.456 5 G N 5.319 114.119 108.800 -0.001 0.000 2.612 5 G HA2 0.401 4.361 3.960 -0.000 0.000 0.298 5 G HA3 0.401 4.361 3.960 -0.000 0.000 0.298 5 G C -2.048 172.904 174.900 0.086 0.000 1.336 5 G CA -0.314 44.802 45.100 0.026 0.000 0.953 5 G HN 0.706 nan 8.290 nan 0.000 0.482 6 H N -0.108 118.964 119.070 0.004 0.000 2.679 6 H HA 0.732 5.288 4.556 0.000 0.000 0.360 6 H C -0.806 174.551 175.328 0.049 0.000 1.105 6 H CA -0.325 55.739 56.048 0.026 0.000 1.196 6 H CB 2.034 31.810 29.762 0.024 0.000 1.636 6 H HN 0.880 nan 8.280 nan 0.000 0.531 7 G N 3.119 111.590 108.800 -0.548 0.000 2.638 7 G HA2 0.472 4.432 3.960 -0.000 0.000 0.302 7 G HA3 0.472 4.432 3.960 -0.000 0.000 0.302 7 G C -2.272 172.478 174.900 -0.250 0.000 1.365 7 G CA -0.566 44.388 45.100 -0.244 0.000 0.987 7 G HN 0.378 nan 8.290 nan 0.000 0.495 8 F N 1.687 121.572 119.950 -0.107 0.000 2.574 8 F HA 0.650 5.177 4.527 0.000 0.000 0.313 8 F C -1.430 174.396 175.800 0.043 0.000 1.130 8 F CA -0.920 57.077 58.000 -0.005 0.000 0.936 8 F CB 2.303 41.390 39.000 0.146 0.000 1.219 8 F HN 0.378 nan 8.300 nan 0.000 0.445 9 D N 3.338 123.287 120.400 -0.752 0.000 2.579 9 D HA 0.726 5.366 4.640 -0.000 0.000 0.257 9 D C -1.443 174.467 176.300 -0.650 0.000 1.176 9 D CA -0.210 53.475 54.000 -0.525 0.000 0.914 9 D CB 2.869 43.575 40.800 -0.157 0.000 1.431 9 D HN 0.325 nan 8.370 nan 0.000 0.454 10 V N 0.576 120.269 119.914 -0.368 0.000 2.932 10 V HA 0.308 4.428 4.120 -0.000 0.000 0.307 10 V C -1.381 174.593 176.094 -0.201 0.000 1.147 10 V CA -0.682 61.446 62.300 -0.286 0.000 0.951 10 V CB 2.393 34.029 31.823 -0.311 0.000 1.031 10 V HN 0.627 nan 8.190 nan 0.000 0.426 11 H N 2.912 121.812 119.070 -0.285 0.000 2.800 11 H HA 0.796 5.352 4.556 -0.000 0.000 0.322 11 H C -0.183 174.907 175.328 -0.396 0.000 0.979 11 H CA 0.211 56.093 56.048 -0.277 0.000 1.277 11 H CB 1.416 31.072 29.762 -0.177 0.000 1.484 11 H HN 0.959 nan 8.280 nan 0.000 0.512 12 A N 4.710 127.001 122.820 -0.882 0.000 2.354 12 A HA 0.422 4.742 4.320 -0.000 0.000 0.269 12 A C -0.738 176.379 177.584 -0.779 0.000 1.109 12 A CA -0.473 51.105 52.037 -0.765 0.000 0.800 12 A CB -0.114 18.561 19.000 -0.541 0.000 1.045 12 A HN 0.567 nan 8.150 nan 0.000 0.489 13 F N 1.097 120.850 119.950 -0.329 0.000 2.459 13 F HA 0.497 5.024 4.527 0.000 0.000 0.346 13 F C 1.179 176.934 175.800 -0.075 0.000 1.128 13 F CA 0.363 58.258 58.000 -0.175 0.000 1.268 13 F CB 0.925 39.899 39.000 -0.044 0.000 1.161 13 F HN 0.678 nan 8.300 nan 0.000 0.583 14 G N 1.674 110.623 108.800 0.248 0.000 2.696 14 G HA2 0.624 4.584 3.960 -0.000 0.000 0.295 14 G HA3 0.624 4.584 3.960 -0.000 0.000 0.295 14 G C -1.702 173.268 174.900 0.118 0.000 1.398 14 G CA -0.841 44.331 45.100 0.119 0.000 0.920 14 G HN 0.476 nan 8.290 nan 0.000 0.492 15 E N 0.673 120.826 120.200 -0.078 0.000 2.392 15 E HA 0.570 4.920 4.350 -0.000 0.000 0.269 15 E C -1.622 174.999 176.600 0.035 0.000 0.924 15 E CA -0.842 55.569 56.400 0.020 0.000 0.784 15 E CB 2.646 32.349 29.700 0.006 0.000 1.292 15 E HN 0.348 nan 8.360 nan 0.000 0.447 16 D N 0.501 120.971 120.400 0.118 0.000 2.457 16 D HA 0.437 5.077 4.640 -0.000 0.000 0.240 16 D C -0.498 175.868 176.300 0.110 0.000 1.041 16 D CA -0.486 53.603 54.000 0.148 0.000 0.861 16 D CB 2.637 43.534 40.800 0.161 0.000 1.394 16 D HN 0.328 nan 8.370 nan 0.000 0.473 17 R N 1.759 122.342 120.500 0.137 0.000 2.584 17 R HA 0.385 4.725 4.340 -0.000 0.000 0.276 17 R C -3.223 173.149 176.300 0.119 0.000 1.046 17 R CA -1.504 54.664 56.100 0.113 0.000 0.906 17 R CB 2.855 33.223 30.300 0.114 0.000 1.215 17 R HN 0.145 nan 8.270 nan 0.000 0.449 18 P HA 0.341 nan 4.420 nan 0.000 0.290 18 P C -0.908 176.419 177.300 0.045 0.000 1.276 18 P CA -0.475 62.664 63.100 0.064 0.000 0.808 18 P CB 1.608 33.333 31.700 0.042 0.000 0.966 19 L N 2.830 124.081 121.223 0.046 0.000 2.309 19 L HA 0.583 4.923 4.340 -0.000 0.000 0.261 19 L C 0.265 177.143 176.870 0.012 0.000 1.021 19 L CA -1.235 53.612 54.840 0.011 0.000 0.823 19 L CB 2.162 44.213 42.059 -0.013 0.000 1.366 19 L HN 0.230 nan 8.230 nan 0.000 0.423 20 I N 3.262 123.830 120.570 -0.003 0.000 2.359 20 I HA 0.363 4.533 4.170 -0.000 0.000 0.284 20 I C -0.798 175.318 176.117 -0.003 0.000 1.018 20 I CA -0.344 60.956 61.300 0.001 0.000 1.173 20 I CB 1.249 39.247 38.000 -0.003 0.000 1.326 20 I HN 0.224 nan 8.210 nan 0.000 0.462 21 I N 4.616 125.190 120.570 0.005 0.000 2.465 21 I HA 0.336 4.505 4.170 -0.000 0.000 0.291 21 I C 1.118 177.238 176.117 0.006 0.000 1.014 21 I CA -0.466 60.836 61.300 0.004 0.000 1.093 21 I CB 1.336 39.344 38.000 0.014 0.000 1.267 21 I HN 0.834 nan 8.210 nan 0.000 0.431 22 G N 4.420 113.222 108.800 0.003 0.000 2.258 22 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.274 22 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.274 22 G C 1.047 175.949 174.900 0.003 0.000 1.021 22 G CA 0.915 46.017 45.100 0.003 0.000 0.798 22 G HN 1.733 nan 8.290 nan 0.000 0.507 23 G N -3.345 105.456 108.800 0.002 0.000 2.148 23 G HA2 0.012 3.972 3.960 -0.000 0.000 0.254 23 G HA3 0.012 3.972 3.960 -0.000 0.000 0.254 23 G C 0.276 175.178 174.900 0.004 0.000 0.981 23 G CA 0.635 45.737 45.100 0.002 0.000 0.670 23 G HN 1.667 nan 8.290 nan 0.000 0.528 24 V N 0.161 120.079 119.914 0.007 0.000 2.680 24 V HA 0.572 4.692 4.120 -0.000 0.000 0.309 24 V C 0.337 176.439 176.094 0.013 0.000 1.052 24 V CA -0.953 61.352 62.300 0.010 0.000 0.908 24 V CB 2.031 33.860 31.823 0.011 0.000 1.001 24 V HN 0.378 nan 8.190 nan 0.000 0.431 25 E N 2.726 122.934 120.200 0.015 0.000 2.289 25 E HA 0.554 4.904 4.350 -0.000 0.000 0.278 25 E C -0.992 175.625 176.600 0.027 0.000 1.032 25 E CA -0.303 56.109 56.400 0.020 0.000 0.854 25 E CB 1.595 31.306 29.700 0.018 0.000 1.046 25 E HN 0.655 nan 8.360 nan 0.000 0.409 26 V N 1.877 121.815 119.914 0.040 0.000 2.971 26 V HA 0.677 4.797 4.120 -0.000 0.000 0.309 26 V C -2.787 173.353 176.094 0.077 0.000 1.130 26 V CA -2.285 60.047 62.300 0.052 0.000 0.964 26 V CB 1.821 33.679 31.823 0.058 0.000 1.029 26 V HN 0.602 nan 8.190 nan 0.000 0.427 27 P HA 0.339 nan 4.420 nan 0.000 0.285 27 P C -1.846 175.544 177.300 0.149 0.000 1.259 27 P CA -0.036 63.122 63.100 0.097 0.000 0.794 27 P CB 0.992 32.728 31.700 0.059 0.000 0.940 28 Y N 2.769 123.098 120.300 0.048 0.000 2.350 28 Y HA 0.410 4.960 4.550 -0.000 0.000 0.338 28 Y C -0.573 175.381 175.900 0.091 0.000 0.961 28 Y CA -0.841 57.292 58.100 0.055 0.000 1.100 28 Y CB 1.350 39.825 38.460 0.026 0.000 1.179 28 Y HN 0.450 nan 8.280 nan 0.000 0.454 29 H N 3.250 122.033 119.070 -0.479 0.000 2.458 29 H HA 0.545 5.101 4.556 -0.000 0.000 0.330 29 H C -0.957 174.152 175.328 -0.364 0.000 1.111 29 H CA -0.166 55.704 56.048 -0.297 0.000 1.245 29 H CB 1.308 30.939 29.762 -0.217 0.000 1.456 29 H HN 0.697 nan 8.280 nan 0.000 0.488 30 T N 4.004 118.156 114.554 -0.669 0.000 2.823 30 T HA 0.598 4.948 4.350 -0.000 0.000 0.279 30 T C -0.110 174.261 174.700 -0.549 0.000 0.998 30 T CA 0.181 62.044 62.100 -0.394 0.000 0.994 30 T CB 1.143 69.952 68.868 -0.099 0.000 0.960 30 T HN 1.088 nan 8.240 nan 0.000 0.448 31 G N 2.294 110.939 108.800 -0.257 0.000 2.660 31 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.247 31 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.247 31 G C -0.650 174.263 174.900 0.023 0.000 1.328 31 G CA -0.948 44.091 45.100 -0.101 0.000 0.884 31 G HN 0.763 nan 8.290 nan 0.000 0.531 32 F N 1.160 121.092 119.950 -0.031 0.000 2.607 32 F HA 0.418 4.945 4.527 -0.000 0.000 0.374 32 F C 1.448 177.318 175.800 0.118 0.000 1.104 32 F CA -0.725 57.265 58.000 -0.016 0.000 1.296 32 F CB 0.304 39.233 39.000 -0.118 0.000 1.085 32 F HN 0.434 nan 8.300 nan 0.000 0.584 33 I N 6.290 126.525 120.570 -0.557 0.000 2.742 33 I HA -0.021 4.149 4.170 -0.000 0.000 0.287 33 I C 0.861 176.834 176.117 -0.240 0.000 1.186 33 I CA -0.021 61.039 61.300 -0.399 0.000 1.417 33 I CB -0.950 36.755 38.000 -0.492 0.000 1.377 33 I HN 0.670 nan 8.210 nan 0.000 0.556 34 A N 6.816 129.526 122.820 -0.183 0.000 2.498 34 A HA 0.155 4.475 4.320 -0.000 0.000 0.239 34 A C 0.738 178.396 177.584 0.123 0.000 1.068 34 A CA 0.155 52.219 52.037 0.046 0.000 0.766 34 A CB -0.321 18.647 19.000 -0.054 0.000 1.003 34 A HN 1.012 nan 8.150 nan 0.000 0.497 35 H N -0.364 118.752 119.070 0.075 0.000 3.394 35 H HA 0.454 5.010 4.556 -0.000 0.000 0.256 35 H C -0.097 175.281 175.328 0.083 0.000 1.180 35 H CA 0.191 56.279 56.048 0.066 0.000 1.064 35 H CB -0.108 29.719 29.762 0.109 0.000 1.854 35 H HN 0.878 nan 8.280 nan 0.000 0.731 36 S N 0.260 116.029 115.700 0.116 0.000 2.694 36 S HA 0.057 4.527 4.470 -0.000 0.000 0.273 36 S C -0.606 173.982 174.600 -0.020 0.000 1.180 36 S CA -0.210 57.974 58.200 -0.028 0.000 0.864 36 S CB 1.136 64.232 63.200 -0.174 0.000 1.198 36 S HN 0.196 nan 8.310 nan 0.000 0.499 37 D N -0.216 120.139 120.400 -0.074 0.000 2.340 37 D HA 0.284 4.924 4.640 -0.000 0.000 0.220 37 D C 1.449 177.620 176.300 -0.214 0.000 1.039 37 D CA 0.736 54.679 54.000 -0.094 0.000 0.866 37 D CB -0.728 40.033 40.800 -0.065 0.000 0.913 37 D HN 1.679 nan 8.370 nan 0.000 0.523 38 G N 0.737 109.345 108.800 -0.321 0.000 2.155 38 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 38 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 38 G C -0.113 174.488 174.900 -0.499 0.000 0.983 38 G CA 0.167 44.891 45.100 -0.627 0.000 0.676 38 G HN 0.518 nan 8.290 nan 0.000 0.528 39 D N 0.542 120.718 120.400 -0.374 0.000 2.416 39 D HA 0.314 4.954 4.640 -0.000 0.000 0.240 39 D C 1.458 177.607 176.300 -0.252 0.000 1.250 39 D CA 0.347 54.207 54.000 -0.233 0.000 0.967 39 D CB 0.913 41.646 40.800 -0.111 0.000 1.059 39 D HN 0.112 nan 8.370 nan 0.000 0.512 40 V N 4.289 124.094 119.914 -0.182 0.000 2.809 40 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 40 V C 1.982 178.049 176.094 -0.045 0.000 1.080 40 V CA 1.991 64.218 62.300 -0.122 0.000 1.102 40 V CB -0.074 31.691 31.823 -0.097 0.000 0.705 40 V HN 0.613 nan 8.190 nan 0.000 0.475 41 A N -0.086 122.716 122.820 -0.030 0.000 1.840 41 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 41 A C 2.073 179.665 177.584 0.013 0.000 1.198 41 A CA 1.778 53.809 52.037 -0.009 0.000 0.608 41 A CB -0.539 18.457 19.000 -0.007 0.000 0.839 41 A HN 0.510 nan 8.150 nan 0.000 0.443 42 L N -1.459 119.784 121.223 0.033 0.000 2.131 42 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 42 L C 2.615 179.543 176.870 0.095 0.000 1.092 42 L CA 1.395 56.267 54.840 0.055 0.000 0.759 42 L CB -0.795 41.304 42.059 0.067 0.000 0.903 42 L HN 0.427 nan 8.230 nan 0.000 0.435 43 H N 0.054 119.092 119.070 -0.054 0.000 2.321 43 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 43 H C 2.281 177.573 175.328 -0.060 0.000 1.087 43 H CA 1.481 57.495 56.048 -0.058 0.000 1.319 43 H CB -0.179 29.542 29.762 -0.069 0.000 1.379 43 H HN 0.296 nan 8.280 nan 0.000 0.501 44 A N 0.253 123.103 122.820 0.049 0.000 1.930 44 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 44 A C 2.342 179.904 177.584 -0.038 0.000 1.175 44 A CA 1.415 53.438 52.037 -0.023 0.000 0.627 44 A CB -0.762 18.205 19.000 -0.054 0.000 0.815 44 A HN 0.344 nan 8.150 nan 0.000 0.443 45 L N -0.102 121.107 121.223 -0.023 0.000 2.046 45 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 45 L C 2.451 179.304 176.870 -0.028 0.000 1.077 45 L CA 2.794 57.617 54.840 -0.028 0.000 0.747 45 L CB -1.141 40.906 42.059 -0.020 0.000 0.896 45 L HN 0.373 nan 8.230 nan 0.000 0.432 46 T N -0.556 113.978 114.554 -0.033 0.000 2.720 46 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 46 T C 1.521 176.191 174.700 -0.050 0.000 1.037 46 T CA 1.608 63.678 62.100 -0.049 0.000 1.144 46 T CB -0.355 68.450 68.868 -0.104 0.000 0.864 46 T HN 0.380 nan 8.240 nan 0.000 0.444 47 D N 0.939 121.309 120.400 -0.051 0.000 2.178 47 D HA 0.043 4.683 4.640 -0.000 0.000 0.202 47 D C 2.289 178.583 176.300 -0.011 0.000 0.974 47 D CA 0.997 54.981 54.000 -0.028 0.000 0.841 47 D CB -0.288 40.508 40.800 -0.006 0.000 0.953 47 D HN 0.409 nan 8.370 nan 0.000 0.478 48 A N 0.549 123.354 122.820 -0.025 0.000 1.897 48 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 48 A C 2.350 179.925 177.584 -0.014 0.000 1.181 48 A CA 0.644 52.670 52.037 -0.019 0.000 0.620 48 A CB -0.517 18.457 19.000 -0.043 0.000 0.821 48 A HN 0.158 nan 8.150 nan 0.000 0.443 49 I N -0.277 120.286 120.570 -0.013 0.000 2.163 49 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 49 I C 2.403 178.511 176.117 -0.015 0.000 1.081 49 I CA 1.167 62.467 61.300 -0.001 0.000 1.353 49 I CB -0.385 37.639 38.000 0.039 0.000 1.054 49 I HN 0.283 nan 8.210 nan 0.000 0.407 50 L N 0.409 121.623 121.223 -0.015 0.000 2.046 50 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 50 L C 2.694 179.550 176.870 -0.022 0.000 1.077 50 L CA 1.645 56.472 54.840 -0.022 0.000 0.747 50 L CB -1.218 40.821 42.059 -0.033 0.000 0.896 50 L HN 0.332 nan 8.230 nan 0.000 0.432 51 G N -0.471 108.322 108.800 -0.012 0.000 2.422 51 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 51 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 51 G C 1.769 176.655 174.900 -0.022 0.000 1.146 51 G CA 0.802 45.902 45.100 -0.000 0.000 0.769 51 G HN 0.470 nan 8.290 nan 0.000 0.547 52 A N 1.042 123.833 122.820 -0.050 0.000 1.898 52 A HA 0.351 4.671 4.320 -0.000 0.000 0.216 52 A C 2.622 180.105 177.584 -0.168 0.000 1.181 52 A CA 2.005 53.980 52.037 -0.103 0.000 0.620 52 A CB -0.556 18.364 19.000 -0.132 0.000 0.819 52 A HN 0.799 nan 8.150 nan 0.000 0.442 53 A N -1.703 121.022 122.820 -0.158 0.000 2.238 53 A HA 0.478 4.798 4.320 -0.000 0.000 0.208 53 A C 1.408 178.986 177.584 -0.011 0.000 1.177 53 A CA 1.123 53.085 52.037 -0.125 0.000 0.804 53 A CB -0.977 18.000 19.000 -0.038 0.000 0.823 53 A HN 2.049 nan 8.150 nan 0.000 0.482 54 A N -1.449 121.359 122.820 -0.021 0.000 2.869 54 A HA -0.153 4.167 4.320 -0.000 0.000 0.280 54 A C 0.634 178.221 177.584 0.005 0.000 1.458 54 A CA 1.093 53.130 52.037 0.001 0.000 0.776 54 A CB -2.376 16.632 19.000 0.014 0.000 1.028 54 A HN 0.639 nan 8.150 nan 0.000 0.547 55 L N -1.124 120.097 121.223 -0.004 0.000 2.728 55 L HA 0.433 4.773 4.340 -0.000 0.000 0.235 55 L C 1.842 178.702 176.870 -0.017 0.000 1.197 55 L CA 0.507 55.341 54.840 -0.010 0.000 0.992 55 L CB -0.636 41.412 42.059 -0.019 0.000 1.263 55 L HN 1.335 nan 8.230 nan 0.000 0.484 56 G N 1.741 110.536 108.800 -0.008 0.000 3.031 56 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.289 56 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.289 56 G C -0.286 174.611 174.900 -0.005 0.000 1.393 56 G CA 0.371 45.468 45.100 -0.005 0.000 1.010 56 G HN 0.586 nan 8.290 nan 0.000 0.579 57 D N -2.056 118.333 120.400 -0.018 0.000 2.713 57 D HA 0.491 5.131 4.640 -0.000 0.000 0.306 57 D C 0.975 177.241 176.300 -0.056 0.000 1.299 57 D CA -0.034 53.952 54.000 -0.023 0.000 0.823 57 D CB 0.187 40.987 40.800 0.001 0.000 1.353 57 D HN 0.918 nan 8.370 nan 0.000 0.447 58 I N 0.322 120.843 120.570 -0.081 0.000 2.502 58 I HA -0.106 4.064 4.170 -0.000 0.000 0.258 58 I C 1.869 177.925 176.117 -0.102 0.000 1.172 58 I CA 1.997 63.217 61.300 -0.133 0.000 1.430 58 I CB -0.300 37.563 38.000 -0.229 0.000 1.086 58 I HN 0.630 nan 8.210 nan 0.000 0.440 59 G N 0.483 109.252 108.800 -0.052 0.000 2.432 59 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 59 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 59 G C 1.468 176.357 174.900 -0.019 0.000 1.135 59 G CA 0.433 45.525 45.100 -0.015 0.000 0.767 59 G HN 0.407 nan 8.290 nan 0.000 0.550 60 K N 0.113 120.487 120.400 -0.045 0.000 2.469 60 K HA 0.366 4.686 4.320 -0.000 0.000 0.201 60 K C 1.551 178.077 176.600 -0.122 0.000 1.028 60 K CA -0.347 55.908 56.287 -0.053 0.000 1.170 60 K CB 0.204 32.679 32.500 -0.043 0.000 0.874 60 K HN 0.245 nan 8.250 nan 0.000 0.507 61 L N 0.120 121.227 121.223 -0.193 0.000 2.395 61 L HA 0.067 4.407 4.340 -0.000 0.000 0.218 61 L C -0.208 176.205 176.870 -0.762 0.000 1.130 61 L CA 0.748 55.307 54.840 -0.468 0.000 0.826 61 L CB 0.185 41.931 42.059 -0.523 0.000 0.941 61 L HN 0.084 nan 8.230 nan 0.000 0.451 62 F N -0.801 119.140 119.950 -0.014 0.000 2.608 62 F HA 0.420 4.947 4.527 0.000 0.000 0.309 62 F C -1.620 174.177 175.800 -0.005 0.000 1.103 62 F CA -2.287 55.707 58.000 -0.009 0.000 0.954 62 F CB 0.273 39.267 39.000 -0.011 0.000 1.267 62 F HN -0.193 nan 8.300 nan 0.000 0.444 72 A N 0.211 123.039 122.820 0.013 0.000 1.938 72 A HA 0.160 4.480 4.320 -0.000 0.000 0.207 72 A C 0.477 178.083 177.584 0.036 0.000 1.292 72 A CA 0.603 52.651 52.037 0.019 0.000 0.700 72 A CB -0.253 18.747 19.000 0.000 0.000 0.947 72 A HN 0.347 nan 8.150 nan 0.000 0.476 73 D N 0.165 120.583 120.400 0.030 0.000 2.412 73 D HA 0.264 4.904 4.640 -0.000 0.000 0.257 73 D C 1.003 177.342 176.300 0.065 0.000 1.217 73 D CA 0.564 54.585 54.000 0.035 0.000 0.897 73 D CB 0.859 41.673 40.800 0.024 0.000 1.132 73 D HN 0.133 nan 8.370 nan 0.000 0.493 74 S N 3.679 119.427 115.700 0.080 0.000 2.382 74 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 74 S C 1.822 176.462 174.600 0.067 0.000 1.027 74 S CA 0.770 59.039 58.200 0.115 0.000 0.991 74 S CB -0.076 63.228 63.200 0.173 0.000 0.823 74 S HN 0.564 nan 8.310 nan 0.000 0.469 75 R N 0.679 121.207 120.500 0.048 0.000 2.117 75 R HA -0.105 4.235 4.340 -0.000 0.000 0.243 75 R C 2.628 178.957 176.300 0.048 0.000 1.143 75 R CA 1.317 57.438 56.100 0.035 0.000 0.968 75 R CB -0.875 29.439 30.300 0.023 0.000 0.863 75 R HN 0.497 nan 8.270 nan 0.000 0.444 76 G N 1.330 110.168 108.800 0.063 0.000 2.421 76 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 76 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 76 G C 1.471 176.436 174.900 0.108 0.000 1.171 76 G CA 0.474 45.630 45.100 0.092 0.000 0.775 76 G HN 0.137 nan 8.290 nan 0.000 0.543 77 L N -0.355 120.925 121.223 0.094 0.000 2.083 77 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 77 L C 2.698 179.565 176.870 -0.006 0.000 1.083 77 L CA 0.438 55.300 54.840 0.037 0.000 0.752 77 L CB -0.423 41.626 42.059 -0.017 0.000 0.899 77 L HN 0.227 nan 8.230 nan 0.000 0.433 78 L N 0.120 121.351 121.223 0.013 0.000 1.994 78 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 78 L C 2.769 179.679 176.870 0.066 0.000 1.071 78 L CA 1.758 56.609 54.840 0.019 0.000 0.745 78 L CB -0.528 41.538 42.059 0.012 0.000 0.892 78 L HN 0.101 nan 8.230 nan 0.000 0.431 79 R N -0.534 120.013 120.500 0.078 0.000 2.073 79 R HA -0.219 4.121 4.340 -0.000 0.000 0.234 79 R C 2.186 178.564 176.300 0.131 0.000 1.134 79 R CA 1.476 57.657 56.100 0.135 0.000 0.952 79 R CB -0.590 29.774 30.300 0.107 0.000 0.850 79 R HN 0.428 nan 8.270 nan 0.000 0.433 80 E N 1.381 121.620 120.200 0.065 0.000 2.085 80 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 80 E C 1.827 178.403 176.600 -0.039 0.000 0.994 80 E CA 1.821 58.218 56.400 -0.004 0.000 0.801 80 E CB -0.207 29.443 29.700 -0.083 0.000 0.743 80 E HN 0.329 nan 8.360 nan 0.000 0.453 81 A N -0.215 122.592 122.820 -0.022 0.000 1.930 81 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 81 A C 2.282 179.899 177.584 0.055 0.000 1.175 81 A CA 1.329 53.355 52.037 -0.019 0.000 0.627 81 A CB -0.993 17.996 19.000 -0.018 0.000 0.815 81 A HN 0.504 nan 8.150 nan 0.000 0.443 82 F N 0.179 120.111 119.950 -0.031 0.000 2.186 82 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 82 F C 2.428 178.228 175.800 0.000 0.000 1.090 82 F CA 1.670 59.665 58.000 -0.009 0.000 1.307 82 F CB -0.085 38.913 39.000 -0.003 0.000 1.019 82 F HN 0.161 nan 8.300 nan 0.000 0.489 83 R N 0.495 120.917 120.500 -0.131 0.000 2.083 83 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 83 R C 2.102 178.277 176.300 -0.209 0.000 1.137 83 R CA 2.200 58.178 56.100 -0.204 0.000 0.951 83 R CB -0.491 29.772 30.300 -0.062 0.000 0.851 83 R HN 0.434 nan 8.270 nan 0.000 0.434 84 Q N -0.376 119.344 119.800 -0.134 0.000 2.437 84 Q HA -0.058 4.282 4.340 -0.000 0.000 0.210 84 Q C 1.897 177.845 176.000 -0.087 0.000 0.972 84 Q CA 0.897 56.639 55.803 -0.101 0.000 0.903 84 Q CB 0.382 29.071 28.738 -0.082 0.000 0.967 84 Q HN 0.237 nan 8.270 nan 0.000 0.486 85 V N 0.373 120.211 119.914 -0.126 0.000 2.535 85 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 85 V C 2.158 178.199 176.094 -0.089 0.000 1.045 85 V CA 1.151 63.427 62.300 -0.039 0.000 1.058 85 V CB -0.347 31.471 31.823 -0.008 0.000 0.689 85 V HN 0.314 nan 8.190 nan 0.000 0.461 86 Q N 0.343 119.954 119.800 -0.314 0.000 2.050 86 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 86 Q C 2.235 178.135 176.000 -0.168 0.000 0.980 86 Q CA 1.706 57.335 55.803 -0.290 0.000 0.840 86 Q CB -0.267 28.232 28.738 -0.400 0.000 0.898 86 Q HN 0.704 nan 8.270 nan 0.000 0.424 87 E N 0.834 120.949 120.200 -0.143 0.000 2.147 87 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 87 E C 1.409 177.949 176.600 -0.100 0.000 1.005 87 E CA 1.044 57.383 56.400 -0.102 0.000 0.810 87 E CB -0.023 29.630 29.700 -0.079 0.000 0.736 87 E HN 0.252 nan 8.360 nan 0.000 0.460 88 K N -0.557 119.789 120.400 -0.089 0.000 2.476 88 K HA 0.086 4.406 4.320 -0.000 0.000 0.196 88 K C 0.672 177.061 176.600 -0.351 0.000 1.025 88 K CA 0.459 56.668 56.287 -0.131 0.000 1.138 88 K CB 0.730 33.238 32.500 0.013 0.000 0.860 88 K HN 0.241 nan 8.250 nan 0.000 0.515 89 G N 1.217 109.847 108.800 -0.283 0.000 2.149 89 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.235 89 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.235 89 G C -0.471 174.195 174.900 -0.389 0.000 1.018 89 G CA -0.187 44.716 45.100 -0.329 0.000 0.728 89 G HN 0.342 nan 8.290 nan 0.000 0.508 90 Y N -0.352 119.914 120.300 -0.057 0.000 2.420 90 Y HA 0.682 5.232 4.550 -0.000 0.000 0.334 90 Y C 0.588 176.486 175.900 -0.003 0.000 1.094 90 Y CA -0.751 57.335 58.100 -0.023 0.000 1.126 90 Y CB 1.783 40.236 38.460 -0.012 0.000 1.217 90 Y HN 0.147 nan 8.280 nan 0.000 0.462 91 K N 1.629 122.194 120.400 0.276 0.000 2.400 91 K HA 0.562 4.882 4.320 -0.000 0.000 0.246 91 K C -1.615 175.139 176.600 0.255 0.000 0.995 91 K CA -0.933 55.513 56.287 0.266 0.000 0.840 91 K CB 1.462 34.070 32.500 0.180 0.000 1.293 91 K HN 0.554 nan 8.250 nan 0.000 0.445 92 I N 2.112 122.829 120.570 0.244 0.000 2.441 92 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 92 I C 1.037 177.197 176.117 0.072 0.000 1.049 92 I CA 0.565 61.940 61.300 0.126 0.000 1.381 92 I CB 1.549 39.570 38.000 0.035 0.000 1.409 92 I HN 0.892 nan 8.210 nan 0.000 0.523 93 G N 5.711 114.540 108.800 0.049 0.000 2.508 93 G HA2 0.045 4.005 3.960 -0.000 0.000 0.212 93 G HA3 0.045 4.005 3.960 -0.000 0.000 0.212 93 G C 0.218 175.128 174.900 0.016 0.000 1.206 93 G CA 0.349 45.469 45.100 0.034 0.000 0.822 93 G HN 0.672 nan 8.290 nan 0.000 0.550 94 N N -1.327 117.377 118.700 0.007 0.000 3.171 94 N HA 0.300 5.040 4.740 -0.000 0.000 0.239 94 N C -1.475 174.030 175.510 -0.007 0.000 1.275 94 N CA -0.180 52.868 53.050 -0.003 0.000 0.920 94 N CB 1.795 40.283 38.487 0.000 0.000 1.554 94 N HN 0.599 nan 8.380 nan 0.000 0.504 95 V N -1.602 118.304 119.914 -0.014 0.000 2.735 95 V HA 0.733 4.853 4.120 -0.000 0.000 0.310 95 V C -1.131 174.956 176.094 -0.012 0.000 1.061 95 V CA -0.579 61.712 62.300 -0.015 0.000 0.913 95 V CB 1.767 33.575 31.823 -0.025 0.000 1.005 95 V HN 0.802 nan 8.190 nan 0.000 0.428 96 D N 2.904 123.299 120.400 -0.008 0.000 2.593 96 D HA 0.646 5.286 4.640 -0.000 0.000 0.251 96 D C -0.982 175.315 176.300 -0.005 0.000 1.140 96 D CA -0.233 53.765 54.000 -0.003 0.000 0.855 96 D CB 1.647 42.449 40.800 0.004 0.000 1.267 96 D HN 0.711 nan 8.370 nan 0.000 0.532 97 I N 2.240 122.808 120.570 -0.004 0.000 2.465 97 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 97 I C -0.212 175.910 176.117 0.008 0.000 1.014 97 I CA -0.615 60.683 61.300 -0.003 0.000 1.093 97 I CB 2.403 40.399 38.000 -0.007 0.000 1.267 97 I HN 0.159 nan 8.210 nan 0.000 0.431 98 T N 6.774 121.338 114.554 0.016 0.000 2.842 98 T HA 0.521 4.871 4.350 -0.000 0.000 0.308 98 T C -0.061 174.658 174.700 0.032 0.000 1.041 98 T CA -0.300 61.816 62.100 0.026 0.000 0.964 98 T CB 0.433 69.323 68.868 0.036 0.000 0.972 98 T HN 0.264 nan 8.240 nan 0.000 0.460 99 I N 4.157 124.742 120.570 0.025 0.000 2.379 99 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 99 I C 0.157 176.292 176.117 0.029 0.000 1.063 99 I CA -0.361 60.954 61.300 0.025 0.000 1.351 99 I CB 0.593 38.608 38.000 0.025 0.000 1.410 99 I HN 0.480 nan 8.210 nan 0.000 0.505 100 I N 7.086 127.674 120.570 0.031 0.000 2.291 100 I HA 0.549 4.719 4.170 -0.000 0.000 0.290 100 I C 0.215 176.338 176.117 0.010 0.000 1.050 100 I CA -0.025 61.286 61.300 0.019 0.000 1.245 100 I CB 0.670 38.684 38.000 0.024 0.000 1.405 100 I HN 0.645 nan 8.210 nan 0.000 0.478 101 A N 4.943 127.774 122.820 0.018 0.000 2.574 101 A HA 0.525 4.845 4.320 -0.000 0.000 0.297 101 A C -0.770 176.839 177.584 0.042 0.000 1.062 101 A CA -0.616 51.446 52.037 0.042 0.000 0.686 101 A CB 1.729 20.774 19.000 0.076 0.000 1.285 101 A HN 0.496 nan 8.150 nan 0.000 0.403 102 Q N 0.838 120.673 119.800 0.059 0.000 3.027 102 Q HA 0.615 4.955 4.340 -0.000 0.000 0.260 102 Q C -0.297 175.742 176.000 0.065 0.000 1.379 102 Q CA 0.771 56.605 55.803 0.052 0.000 1.038 102 Q CB -0.243 28.528 28.738 0.055 0.000 1.578 102 Q HN 1.259 nan 8.270 nan 0.000 0.571 103 A N 2.122 124.975 122.820 0.056 0.000 2.594 103 A HA 0.799 5.119 4.320 -0.000 0.000 0.291 103 A C -2.370 175.239 177.584 0.043 0.000 1.105 103 A CA -0.844 51.226 52.037 0.055 0.000 0.694 103 A CB 1.214 20.258 19.000 0.073 0.000 1.291 103 A HN 0.482 nan 8.150 nan 0.000 0.410 104 P HA 0.311 nan 4.420 nan 0.000 0.239 104 P C 0.750 178.072 177.300 0.037 0.000 0.996 104 P CA 1.065 64.184 63.100 0.032 0.000 1.182 104 P CB 0.083 31.797 31.700 0.023 0.000 0.924 108 P HA -0.029 nan 4.420 nan 0.000 0.217 108 P C 0.439 177.582 177.300 -0.262 0.000 1.150 108 P CA 1.092 64.054 63.100 -0.229 0.000 0.832 108 P CB 0.043 31.528 31.700 -0.357 0.000 0.787 109 H N -1.480 117.591 119.070 0.002 0.000 2.539 109 H HA 0.119 4.675 4.556 -0.000 0.000 0.267 109 H C 1.823 177.151 175.328 -0.001 0.000 0.982 109 H CA 0.243 56.291 56.048 0.000 0.000 1.146 109 H CB -0.053 29.710 29.762 0.002 0.000 1.382 109 H HN 0.108 nan 8.280 nan 0.000 0.577 110 I N 1.208 121.824 120.570 0.077 0.000 2.151 110 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 110 I C 1.695 177.832 176.117 0.033 0.000 1.080 110 I CA 1.281 62.610 61.300 0.048 0.000 1.339 110 I CB -0.668 37.346 38.000 0.023 0.000 1.039 110 I HN 0.118 nan 8.210 nan 0.000 0.409 111 D N 1.060 121.473 120.400 0.022 0.000 2.144 111 D HA -0.009 4.631 4.640 -0.000 0.000 0.199 111 D C 1.374 177.686 176.300 0.021 0.000 0.984 111 D CA 0.897 54.905 54.000 0.013 0.000 0.834 111 D CB -0.144 40.657 40.800 0.003 0.000 0.955 111 D HN 0.312 nan 8.370 nan 0.000 0.465 115 A N 2.251 125.065 122.820 -0.009 0.000 1.865 115 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 115 A C 1.800 179.373 177.584 -0.019 0.000 1.191 115 A CA 1.833 53.863 52.037 -0.013 0.000 0.623 115 A CB -0.424 18.573 19.000 -0.004 0.000 0.826 115 A HN 0.216 nan 8.150 nan 0.000 0.444 116 K N -0.702 119.690 120.400 -0.013 0.000 2.103 116 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 116 K C 1.808 178.389 176.600 -0.031 0.000 1.048 116 K CA 1.493 57.769 56.287 -0.017 0.000 0.930 116 K CB -0.347 32.148 32.500 -0.009 0.000 0.716 116 K HN 0.571 nan 8.250 nan 0.000 0.444 117 I N 0.699 121.248 120.570 -0.036 0.000 2.286 117 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 117 I C 2.461 178.524 176.117 -0.089 0.000 1.104 117 I CA 0.771 62.037 61.300 -0.055 0.000 1.397 117 I CB -0.306 37.667 38.000 -0.045 0.000 1.072 117 I HN 0.111 nan 8.210 nan 0.000 0.417 118 A N 0.378 123.153 122.820 -0.075 0.000 1.940 118 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 118 A C 2.281 179.800 177.584 -0.109 0.000 1.176 118 A CA 2.047 54.029 52.037 -0.092 0.000 0.631 118 A CB -0.611 18.354 19.000 -0.058 0.000 0.814 118 A HN 0.520 nan 8.150 nan 0.000 0.446 119 E N -0.076 120.077 120.200 -0.078 0.000 2.028 119 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 119 E C 1.086 177.631 176.600 -0.092 0.000 0.988 119 E CA 1.340 57.700 56.400 -0.066 0.000 0.799 119 E CB -0.136 29.543 29.700 -0.034 0.000 0.755 119 E HN 0.528 nan 8.360 nan 0.000 0.447 120 D N 0.234 120.576 120.400 -0.098 0.000 2.264 120 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 120 D C 1.566 177.698 176.300 -0.280 0.000 0.966 120 D CA 0.753 54.693 54.000 -0.101 0.000 0.864 120 D CB 0.091 40.857 40.800 -0.058 0.000 0.933 120 D HN 0.306 nan 8.370 nan 0.000 0.499 121 L N -0.206 120.759 121.223 -0.429 0.000 2.640 121 L HA 0.120 4.460 4.340 -0.000 0.000 0.230 121 L C 0.260 176.611 176.870 -0.864 0.000 1.123 121 L CA 0.013 54.289 54.840 -0.940 0.000 0.900 121 L CB -0.020 41.691 42.059 -0.580 0.000 1.146 121 L HN -0.129 nan 8.230 nan 0.000 0.484 122 Q N -0.392 119.179 119.800 -0.381 0.000 2.461 122 Q HA -0.251 4.089 4.340 -0.000 0.000 0.273 122 Q C 0.243 176.183 176.000 -0.100 0.000 1.163 122 Q CA 0.797 56.514 55.803 -0.142 0.000 0.929 122 Q CB -2.369 26.390 28.738 0.034 0.000 1.334 122 Q HN 0.745 nan 8.270 nan 0.000 0.499 123 C N -2.968 116.248 119.300 -0.139 0.000 2.803 123 C HA 0.753 5.213 4.460 -0.000 0.000 0.389 123 C C 0.379 175.337 174.990 -0.053 0.000 1.433 123 C CA -0.958 58.015 59.018 -0.075 0.000 1.714 123 C CB 1.541 29.229 27.740 -0.087 0.000 2.106 123 C HN 0.341 nan 8.230 nan 0.000 0.480 124 D N -0.605 119.775 120.400 -0.032 0.000 2.264 124 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 124 D C 0.903 177.187 176.300 -0.028 0.000 1.070 124 D CA -0.446 53.540 54.000 -0.024 0.000 0.912 124 D CB 0.788 41.581 40.800 -0.011 0.000 1.193 124 D HN 0.606 nan 8.370 nan 0.000 0.427 125 I N 1.962 122.518 120.570 -0.024 0.000 2.530 125 I HA -0.149 4.021 4.170 -0.000 0.000 0.257 125 I C 1.627 177.734 176.117 -0.017 0.000 1.179 125 I CA 1.039 62.325 61.300 -0.022 0.000 1.440 125 I CB 0.108 38.098 38.000 -0.016 0.000 1.087 125 I HN 0.527 nan 8.210 nan 0.000 0.440 126 E N 0.755 120.947 120.200 -0.013 0.000 2.478 126 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 126 E C 1.435 178.029 176.600 -0.010 0.000 1.046 126 E CA 0.729 57.123 56.400 -0.009 0.000 0.870 126 E CB 0.150 29.847 29.700 -0.005 0.000 0.818 126 E HN 0.672 nan 8.360 nan 0.000 0.527 127 Q N -0.371 119.420 119.800 -0.015 0.000 2.319 127 Q HA 0.151 4.491 4.340 -0.000 0.000 0.202 127 Q C -0.447 175.540 176.000 -0.021 0.000 0.896 127 Q CA -0.088 55.706 55.803 -0.016 0.000 0.942 127 Q CB 1.500 30.227 28.738 -0.019 0.000 1.083 127 Q HN -0.049 nan 8.270 nan 0.000 0.510 128 V N 1.305 121.206 119.914 -0.022 0.000 2.444 128 V HA 0.325 4.445 4.120 -0.000 0.000 0.294 128 V C -0.855 175.231 176.094 -0.014 0.000 1.022 128 V CA -1.011 61.275 62.300 -0.023 0.000 0.850 128 V CB 1.726 33.529 31.823 -0.033 0.000 0.992 128 V HN 0.102 nan 8.190 nan 0.000 0.426 129 N N 3.006 121.700 118.700 -0.010 0.000 2.321 129 N HA 0.739 5.479 4.740 -0.000 0.000 0.299 129 N C -1.411 174.097 175.510 -0.003 0.000 1.048 129 N CA -0.326 52.722 53.050 -0.005 0.000 0.836 129 N CB 2.070 40.556 38.487 -0.002 0.000 1.269 129 N HN 0.417 nan 8.380 nan 0.000 0.486 130 V N 3.364 123.279 119.914 0.001 0.000 2.525 130 V HA 0.460 4.580 4.120 -0.000 0.000 0.299 130 V C -0.482 175.618 176.094 0.009 0.000 1.034 130 V CA -0.806 61.498 62.300 0.005 0.000 0.863 130 V CB 1.372 33.200 31.823 0.008 0.000 0.999 130 V HN 0.763 nan 8.190 nan 0.000 0.423 131 K N 3.461 123.868 120.400 0.012 0.000 2.400 131 K HA 0.992 5.312 4.320 -0.000 0.000 0.246 131 K C -0.953 175.658 176.600 0.018 0.000 0.995 131 K CA -0.896 55.399 56.287 0.013 0.000 0.840 131 K CB 2.941 35.448 32.500 0.012 0.000 1.293 131 K HN 0.711 nan 8.250 nan 0.000 0.445 132 A N 0.986 123.818 122.820 0.019 0.000 2.359 132 A HA 0.580 4.900 4.320 -0.000 0.000 0.303 132 A C -1.052 176.544 177.584 0.019 0.000 1.066 132 A CA -0.617 51.433 52.037 0.023 0.000 0.730 132 A CB 1.978 20.995 19.000 0.029 0.000 1.211 132 A HN 0.723 nan 8.150 nan 0.000 0.439 133 T N 0.371 114.935 114.554 0.018 0.000 2.865 133 T HA 0.825 5.175 4.350 -0.000 0.000 0.294 133 T C -0.046 174.659 174.700 0.007 0.000 1.119 133 T CA 0.354 62.461 62.100 0.011 0.000 1.007 133 T CB 1.668 70.542 68.868 0.009 0.000 1.225 133 T HN 1.473 nan 8.240 nan 0.000 0.515 134 T N -1.276 113.279 114.554 0.001 0.000 2.926 134 T HA 0.548 4.898 4.350 -0.000 0.000 0.289 134 T C 0.768 175.455 174.700 -0.022 0.000 1.054 134 T CA -0.091 62.005 62.100 -0.008 0.000 1.015 134 T CB 1.252 70.119 68.868 -0.000 0.000 1.167 134 T HN 0.657 nan 8.240 nan 0.000 0.526 135 T N -1.883 112.648 114.554 -0.038 0.000 3.223 135 T HA 0.298 4.648 4.350 -0.000 0.000 0.259 135 T C 0.083 174.761 174.700 -0.036 0.000 1.015 135 T CA -0.426 61.643 62.100 -0.051 0.000 0.908 135 T CB -0.907 67.904 68.868 -0.095 0.000 1.054 135 T HN 0.880 nan 8.240 nan 0.000 0.567 136 E N 2.463 122.650 120.200 -0.021 0.000 2.210 136 E HA -0.226 4.124 4.350 -0.000 0.000 0.201 136 E C -0.120 176.473 176.600 -0.012 0.000 1.339 136 E CA 0.139 56.531 56.400 -0.012 0.000 0.699 136 E CB -1.086 28.607 29.700 -0.011 0.000 1.126 136 E HN 0.453 nan 8.360 nan 0.000 0.355 137 K N -2.738 117.656 120.400 -0.010 0.000 3.472 137 K HA -0.225 4.095 4.320 -0.000 0.000 0.315 137 K C 0.267 176.860 176.600 -0.012 0.000 1.320 137 K CA 1.388 57.673 56.287 -0.004 0.000 0.962 137 K CB -1.629 30.873 32.500 0.003 0.000 1.251 137 K HN 0.460 nan 8.250 nan 0.000 0.443 138 L N 0.272 121.477 121.223 -0.029 0.000 2.352 138 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 138 L C 1.326 178.154 176.870 -0.069 0.000 1.034 138 L CA 0.145 54.964 54.840 -0.035 0.000 0.806 138 L CB 1.450 43.489 42.059 -0.034 0.000 1.244 138 L HN 0.355 nan 8.230 nan 0.000 0.447 139 G N 0.848 109.616 108.800 -0.053 0.000 2.804 139 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.230 139 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.230 139 G C 0.067 174.927 174.900 -0.067 0.000 1.386 139 G CA 0.376 45.424 45.100 -0.087 0.000 0.875 139 G HN 0.854 nan 8.290 nan 0.000 0.557 140 F N -0.770 119.179 119.950 -0.001 0.000 2.269 140 F HA 0.041 4.568 4.527 -0.000 0.000 0.301 140 F C 2.595 178.382 175.800 -0.022 0.000 1.082 140 F CA 2.132 60.122 58.000 -0.017 0.000 1.360 140 F CB -1.257 37.718 39.000 -0.041 0.000 1.041 140 F HN 0.769 nan 8.300 nan 0.000 0.512 141 T N -2.555 111.774 114.554 -0.376 0.000 2.978 141 T HA 0.172 4.522 4.350 -0.000 0.000 0.262 141 T C 2.209 176.881 174.700 -0.047 0.000 1.063 141 T CA 0.710 62.714 62.100 -0.159 0.000 1.140 141 T CB -1.098 67.603 68.868 -0.278 0.000 0.886 141 T HN 0.373 nan 8.240 nan 0.000 0.470 142 G N 1.529 110.280 108.800 -0.082 0.000 2.408 142 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 142 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 142 G C 1.757 176.672 174.900 0.026 0.000 1.150 142 G CA -0.109 44.977 45.100 -0.023 0.000 0.776 142 G HN 0.492 nan 8.290 nan 0.000 0.542 143 R N 0.176 120.704 120.500 0.047 0.000 2.319 143 R HA 0.123 4.463 4.340 -0.000 0.000 0.204 143 R C 0.460 176.830 176.300 0.116 0.000 0.954 143 R CA 0.139 56.284 56.100 0.074 0.000 1.066 143 R CB -0.038 30.310 30.300 0.081 0.000 0.991 143 R HN 0.422 nan 8.270 nan 0.000 0.486 144 Q N -0.232 119.654 119.800 0.143 0.000 2.475 144 Q HA -0.237 4.103 4.340 -0.000 0.000 0.280 144 Q C -0.186 176.029 176.000 0.357 0.000 1.234 144 Q CA 0.917 56.873 55.803 0.254 0.000 0.873 144 Q CB -1.291 27.570 28.738 0.204 0.000 1.256 144 Q HN 0.551 nan 8.270 nan 0.000 0.475 145 E N -0.504 119.833 120.200 0.228 0.000 2.474 145 E HA 0.220 4.570 4.350 -0.000 0.000 0.194 145 E C 1.011 177.516 176.600 -0.159 0.000 1.041 145 E CA 0.582 57.077 56.400 0.159 0.000 0.874 145 E CB 0.669 30.432 29.700 0.105 0.000 0.914 145 E HN 0.516 nan 8.360 nan 0.000 0.498 146 G N 1.181 109.757 108.800 -0.372 0.000 2.340 146 G HA2 0.417 4.377 3.960 -0.000 0.000 0.299 146 G HA3 0.417 4.377 3.960 -0.000 0.000 0.299 146 G C -1.722 172.926 174.900 -0.419 0.000 1.291 146 G CA -0.859 43.637 45.100 -1.006 0.000 0.841 146 G HN 0.111 nan 8.290 nan 0.000 0.500 147 I N -2.789 117.600 120.570 -0.303 0.000 2.769 147 I HA 0.912 5.082 4.170 -0.000 0.000 0.298 147 I C -0.029 176.093 176.117 0.009 0.000 1.128 147 I CA -1.240 60.038 61.300 -0.037 0.000 1.031 147 I CB 1.964 39.984 38.000 0.034 0.000 1.235 147 I HN 1.064 nan 8.210 nan 0.000 0.423 148 A N 3.781 126.620 122.820 0.031 0.000 2.392 148 A HA 0.934 5.254 4.320 -0.000 0.000 0.283 148 A C -1.116 176.441 177.584 -0.045 0.000 1.197 148 A CA -0.644 51.377 52.037 -0.027 0.000 0.895 148 A CB 1.724 20.787 19.000 0.105 0.000 1.400 148 A HN 1.072 nan 8.150 nan 0.000 0.461 149 C N -0.554 118.684 119.300 -0.103 0.000 3.146 149 C HA 0.642 5.102 4.460 -0.000 0.000 0.405 149 C C -1.240 173.776 174.990 0.043 0.000 1.012 149 C CA -0.309 58.697 59.018 -0.021 0.000 1.217 149 C CB 0.498 28.208 27.740 -0.051 0.000 1.599 149 C HN 1.060 nan 8.230 nan 0.000 0.567 150 E N 2.815 123.085 120.200 0.115 0.000 2.199 150 E HA 0.844 5.194 4.350 -0.000 0.000 0.269 150 E C -0.605 175.989 176.600 -0.010 0.000 0.899 150 E CA -0.217 56.259 56.400 0.126 0.000 0.772 150 E CB 1.873 31.684 29.700 0.185 0.000 1.155 150 E HN 1.110 nan 8.360 nan 0.000 0.408 151 A N 2.574 125.316 122.820 -0.130 0.000 2.515 151 A HA 0.704 5.024 4.320 -0.000 0.000 0.298 151 A C -1.291 176.212 177.584 -0.136 0.000 1.059 151 A CA -0.586 51.388 52.037 -0.104 0.000 0.698 151 A CB 1.482 20.435 19.000 -0.079 0.000 1.289 151 A HN 0.650 nan 8.150 nan 0.000 0.404 152 V N -1.697 118.190 119.914 -0.046 0.000 2.841 152 V HA 0.998 5.118 4.120 -0.000 0.000 0.310 152 V C -0.193 175.897 176.094 -0.007 0.000 1.090 152 V CA -0.260 62.036 62.300 -0.006 0.000 0.930 152 V CB 1.066 32.911 31.823 0.037 0.000 1.014 152 V HN 2.192 nan 8.190 nan 0.000 0.425 153 A N 3.803 126.621 122.820 -0.004 0.000 2.454 153 A HA 0.952 5.272 4.320 -0.000 0.000 0.302 153 A C -1.481 176.094 177.584 -0.015 0.000 1.079 153 A CA -0.742 51.289 52.037 -0.011 0.000 0.731 153 A CB 1.945 20.935 19.000 -0.016 0.000 1.299 153 A HN 1.477 nan 8.150 nan 0.000 0.413 154 L N 1.909 123.123 121.223 -0.014 0.000 2.343 154 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 154 L C -1.182 175.676 176.870 -0.021 0.000 0.996 154 L CA -0.174 54.655 54.840 -0.018 0.000 0.831 154 L CB 1.140 43.198 42.059 -0.003 0.000 1.232 154 L HN 0.657 nan 8.230 nan 0.000 0.413 155 L N 6.111 127.293 121.223 -0.067 0.000 2.325 155 L HA 0.622 4.962 4.340 -0.000 0.000 0.279 155 L C -0.262 176.617 176.870 0.014 0.000 1.054 155 L CA -0.743 54.054 54.840 -0.072 0.000 0.804 155 L CB 1.593 43.453 42.059 -0.332 0.000 1.200 155 L HN 0.603 nan 8.230 nan 0.000 0.436 156 I N -0.875 119.777 120.570 0.137 0.000 2.608 156 I HA 0.525 4.695 4.170 -0.000 0.000 0.295 156 I C -0.283 175.994 176.117 0.266 0.000 1.049 156 I CA -1.104 60.303 61.300 0.178 0.000 1.063 156 I CB 1.898 39.961 38.000 0.105 0.000 1.248 156 I HN 0.493 nan 8.210 nan 0.000 0.424 157 R N 3.847 124.474 120.500 0.213 0.000 2.502 157 R HA 0.071 4.411 4.340 -0.000 0.000 0.292 157 R C -0.196 176.134 176.300 0.049 0.000 0.998 157 R CA 0.328 56.477 56.100 0.082 0.000 1.056 157 R CB 0.695 31.003 30.300 0.013 0.000 0.939 157 R HN 0.844 nan 8.270 nan 0.000 0.411 158 Q N 0.000 119.808 119.800 0.013 0.000 2.315 158 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 158 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 158 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481