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 2lh2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GALTESQAAL VKSSWEEFNA NIPKHTHRFF ILVLEIAPAA KDLFSFLKGT DATA SEQUENCE SEVPQNNPEL QAHAGKVFKL VYEAAIQLEV TGVVVTDATL KNLGSVHVSK DATA SEQUENCE GVADAHFPVV KEAILKTIKE VVGAKWSEEL NSAWTIAYDE LAIVIKKEMD DATA SEQUENCE DAA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 A N -0.974 121.830 122.820 -0.025 0.000 1.372 2 A HA -0.004 4.318 4.320 0.002 0.000 0.212 2 A C 0.770 178.329 177.584 -0.042 0.000 0.540 2 A CA 1.117 53.136 52.037 -0.031 0.000 1.116 2 A CB -1.411 17.572 19.000 -0.028 0.000 1.461 2 A HN 1.832 nan 8.150 nan 0.000 0.720 3 L N -0.798 120.399 121.223 -0.043 0.000 1.696 3 L HA -0.020 4.322 4.340 0.002 0.000 0.697 3 L C 0.269 177.112 176.870 -0.046 0.000 1.292 3 L CA 0.297 55.105 54.840 -0.054 0.000 1.412 3 L CB -1.698 40.316 42.059 -0.076 0.000 2.261 3 L HN 1.516 nan 8.230 nan 0.000 0.978 4 T N -3.904 110.628 114.554 -0.037 0.000 2.788 4 T HA 0.266 4.618 4.350 0.002 0.000 0.287 4 T C 1.053 175.736 174.700 -0.029 0.000 1.007 4 T CA 0.181 62.263 62.100 -0.029 0.000 1.005 4 T CB 1.764 70.618 68.868 -0.023 0.000 1.012 4 T HN 0.496 nan 8.240 nan 0.000 0.530 5 E N 0.167 120.354 120.200 -0.022 0.000 2.160 5 E HA -0.173 4.179 4.350 0.002 0.000 0.195 5 E C 2.216 178.808 176.600 -0.012 0.000 0.991 5 E CA 1.429 57.819 56.400 -0.018 0.000 0.810 5 E CB -0.220 29.473 29.700 -0.012 0.000 0.742 5 E HN 0.806 nan 8.360 nan 0.000 0.466 6 S N -0.171 115.522 115.700 -0.012 0.000 2.387 6 S HA -0.184 4.287 4.470 0.002 0.000 0.226 6 S C 1.945 176.538 174.600 -0.011 0.000 1.026 6 S CA 0.898 59.093 58.200 -0.007 0.000 0.972 6 S CB -0.218 62.977 63.200 -0.008 0.000 0.814 6 S HN 0.296 nan 8.310 nan 0.000 0.477 7 Q N 1.085 120.872 119.800 -0.022 0.000 2.084 7 Q HA 0.050 4.391 4.340 0.002 0.000 0.202 7 Q C 2.579 178.557 176.000 -0.036 0.000 0.978 7 Q CA 1.461 57.245 55.803 -0.030 0.000 0.844 7 Q CB -0.510 28.203 28.738 -0.042 0.000 0.898 7 Q HN 0.796 nan 8.270 nan 0.000 0.426 8 A N 0.845 123.642 122.820 -0.040 0.000 1.968 8 A HA -0.016 4.305 4.320 0.002 0.000 0.217 8 A C 2.238 179.822 177.584 0.000 0.000 1.169 8 A CA 1.291 53.300 52.037 -0.047 0.000 0.638 8 A CB -0.523 18.444 19.000 -0.055 0.000 0.812 8 A HN 0.378 nan 8.150 nan 0.000 0.446 9 A N -0.169 122.659 122.820 0.014 0.000 1.969 9 A HA 0.019 4.340 4.320 0.002 0.000 0.218 9 A C 2.101 179.722 177.584 0.063 0.000 1.169 9 A CA 1.306 53.368 52.037 0.042 0.000 0.635 9 A CB -0.488 18.530 19.000 0.030 0.000 0.810 9 A HN 0.471 nan 8.150 nan 0.000 0.445 10 L N -0.674 120.576 121.223 0.046 0.000 2.056 10 L HA -0.128 4.213 4.340 0.002 0.000 0.207 10 L C 2.468 179.415 176.870 0.130 0.000 1.078 10 L CA 0.931 55.815 54.840 0.073 0.000 0.749 10 L CB -0.525 41.559 42.059 0.042 0.000 0.901 10 L HN 0.238 nan 8.230 nan 0.000 0.433 11 V N 0.048 119.994 119.914 0.053 0.000 2.427 11 V HA -0.277 3.845 4.120 0.002 0.000 0.248 11 V C 2.532 178.760 176.094 0.222 0.000 1.051 11 V CA 1.732 64.025 62.300 -0.011 0.000 1.048 11 V CB -0.495 31.117 31.823 -0.351 0.000 0.666 11 V HN 0.426 nan 8.190 nan 0.000 0.456 12 K N -0.056 120.485 120.400 0.234 0.000 2.057 12 K HA -0.181 4.141 4.320 0.002 0.000 0.206 12 K C 2.520 179.277 176.600 0.261 0.000 1.050 12 K CA 1.636 58.125 56.287 0.335 0.000 0.935 12 K CB -0.287 32.400 32.500 0.312 0.000 0.715 12 K HN 0.380 nan 8.250 nan 0.000 0.439 13 S N 0.391 116.217 115.700 0.210 0.000 2.359 13 S HA -0.155 4.316 4.470 0.002 0.000 0.224 13 S C 1.969 176.702 174.600 0.222 0.000 1.035 13 S CA 2.095 60.401 58.200 0.178 0.000 1.018 13 S CB -0.429 62.852 63.200 0.136 0.000 0.876 13 S HN 0.588 nan 8.310 nan 0.000 0.448 14 S N -0.865 115.026 115.700 0.319 0.000 2.423 14 S HA -0.118 4.354 4.470 0.002 0.000 0.231 14 S C 1.559 176.447 174.600 0.480 0.000 1.014 14 S CA 1.008 59.446 58.200 0.397 0.000 0.965 14 S CB -0.867 62.670 63.200 0.562 0.000 0.785 14 S HN 0.808 nan 8.310 nan 0.000 0.495 15 W N 2.420 123.933 121.300 0.356 0.000 2.476 15 W HA 0.193 4.855 4.660 0.002 0.000 0.281 15 W C 1.906 178.479 176.519 0.090 0.000 1.230 15 W CA 0.893 58.392 57.345 0.257 0.000 1.287 15 W CB -0.124 29.332 29.460 -0.006 0.000 1.108 15 W HN 0.334 nan 8.180 nan 0.000 0.567 16 E N 0.083 120.290 120.200 0.012 0.000 2.106 16 E HA -0.225 4.127 4.350 0.002 0.000 0.192 16 E C 1.897 178.370 176.600 -0.212 0.000 0.984 16 E CA 1.580 57.835 56.400 -0.242 0.000 0.806 16 E CB -0.243 29.437 29.700 -0.034 0.000 0.750 16 E HN 0.432 nan 8.360 nan 0.000 0.458 17 E N 0.252 120.430 120.200 -0.038 0.000 2.085 17 E HA -0.210 4.141 4.350 0.002 0.000 0.194 17 E C 1.885 178.465 176.600 -0.034 0.000 0.994 17 E CA 0.954 57.344 56.400 -0.017 0.000 0.801 17 E CB -0.212 29.518 29.700 0.050 0.000 0.743 17 E HN 0.220 nan 8.360 nan 0.000 0.453 18 F N 2.193 122.014 119.950 -0.214 0.000 2.134 18 F HA -0.194 4.335 4.527 0.002 0.000 0.299 18 F C 1.948 177.617 175.800 -0.218 0.000 1.097 18 F CA 1.636 59.485 58.000 -0.251 0.000 1.264 18 F CB -0.152 38.661 39.000 -0.312 0.000 1.001 18 F HN -0.101 nan 8.300 nan 0.000 0.479 19 N N 0.289 118.722 118.700 -0.445 0.000 2.459 19 N HA -0.024 4.718 4.740 0.002 0.000 0.181 19 N C 1.603 176.854 175.510 -0.432 0.000 1.046 19 N CA 0.829 53.550 53.050 -0.548 0.000 0.904 19 N CB -0.246 37.727 38.487 -0.858 0.000 0.964 19 N HN 0.354 nan 8.380 nan 0.000 0.444 20 A N -0.497 122.114 122.820 -0.348 0.000 2.172 20 A HA -0.017 4.305 4.320 0.002 0.000 0.216 20 A C 0.915 178.318 177.584 -0.302 0.000 1.154 20 A CA 0.851 52.734 52.037 -0.257 0.000 0.701 20 A CB -0.291 18.612 19.000 -0.161 0.000 0.789 20 A HN 0.477 nan 8.150 nan 0.000 0.465 21 N N -0.225 118.209 118.700 -0.443 0.000 2.666 21 N HA 0.212 4.953 4.740 0.002 0.000 0.253 21 N C 0.498 175.584 175.510 -0.707 0.000 1.621 21 N CA -0.375 52.321 53.050 -0.591 0.000 0.785 21 N CB 0.282 38.293 38.487 -0.794 0.000 1.332 21 N HN 0.012 nan 8.380 nan 0.000 0.514 22 I N 1.215 121.463 120.570 -0.537 0.000 2.091 22 I HA -0.186 3.986 4.170 0.002 0.000 0.240 22 I C -0.689 175.263 176.117 -0.275 0.000 1.046 22 I CA 1.817 62.856 61.300 -0.435 0.000 1.306 22 I CB -2.044 35.815 38.000 -0.234 0.000 1.018 22 I HN 0.391 nan 8.210 nan 0.000 0.404 23 P HA -0.154 nan 4.420 nan 0.000 0.218 23 P C 1.748 178.987 177.300 -0.102 0.000 1.149 23 P CA 1.564 64.592 63.100 -0.120 0.000 0.817 23 P CB -0.062 31.565 31.700 -0.122 0.000 0.785 24 K N -0.873 119.394 120.400 -0.223 0.000 1.991 24 K HA -0.141 4.180 4.320 0.002 0.000 0.207 24 K C 2.190 178.759 176.600 -0.052 0.000 1.045 24 K CA 1.116 57.298 56.287 -0.175 0.000 0.937 24 K CB -0.380 31.904 32.500 -0.360 0.000 0.720 24 K HN 0.076 nan 8.250 nan 0.000 0.438 25 H N 0.102 119.055 119.070 -0.194 0.000 2.423 25 H HA -0.072 4.486 4.556 0.002 0.000 0.297 25 H C 2.264 177.609 175.328 0.029 0.000 1.075 25 H CA 1.864 57.801 56.048 -0.185 0.000 1.342 25 H CB -0.617 28.759 29.762 -0.643 0.000 1.395 25 H HN 0.499 nan 8.280 nan 0.000 0.530 26 T N -1.762 112.867 114.554 0.125 0.000 2.857 26 T HA -0.167 4.185 4.350 0.002 0.000 0.266 26 T C 1.989 176.957 174.700 0.446 0.000 1.048 26 T CA 1.470 63.759 62.100 0.316 0.000 1.139 26 T CB -0.460 68.564 68.868 0.260 0.000 0.874 26 T HN 0.480 nan 8.240 nan 0.000 0.455 27 H N 1.085 120.289 119.070 0.224 0.000 2.428 27 H HA 0.198 4.755 4.556 0.002 0.000 0.296 27 H C 2.498 177.947 175.328 0.202 0.000 1.062 27 H CA 1.366 57.539 56.048 0.207 0.000 1.350 27 H CB -0.161 29.655 29.762 0.090 0.000 1.403 27 H HN 0.232 nan 8.280 nan 0.000 0.533 28 R N -0.063 120.534 120.500 0.161 0.000 2.075 28 R HA -0.095 4.246 4.340 0.002 0.000 0.232 28 R C 2.070 178.422 176.300 0.087 0.000 1.126 28 R CA 1.609 57.764 56.100 0.092 0.000 0.963 28 R CB -1.340 29.067 30.300 0.178 0.000 0.858 28 R HN 0.423 nan 8.270 nan 0.000 0.435 29 F N 0.052 120.033 119.950 0.052 0.000 2.065 29 F HA -0.174 4.354 4.527 0.002 0.000 0.298 29 F C 1.605 177.327 175.800 -0.130 0.000 1.112 29 F CA 1.732 59.748 58.000 0.026 0.000 1.212 29 F CB -0.659 38.422 39.000 0.136 0.000 0.975 29 F HN 0.054 nan 8.300 nan 0.000 0.476 30 F N -0.007 119.782 119.950 -0.269 0.000 2.293 30 F HA -0.185 4.343 4.527 0.003 0.000 0.300 30 F C 2.287 177.875 175.800 -0.354 0.000 1.086 30 F CA 0.507 58.267 58.000 -0.400 0.000 1.375 30 F CB -0.391 38.467 39.000 -0.238 0.000 1.045 30 F HN -0.007 nan 8.300 nan 0.000 0.516 31 I N -0.176 120.272 120.570 -0.203 0.000 2.252 31 I HA -0.242 3.929 4.170 0.002 0.000 0.245 31 I C 2.322 178.346 176.117 -0.155 0.000 1.102 31 I CA 1.437 62.623 61.300 -0.190 0.000 1.385 31 I CB -1.217 36.652 38.000 -0.219 0.000 1.064 31 I HN 0.178 nan 8.210 nan 0.000 0.414 32 L N -0.133 120.978 121.223 -0.186 0.000 2.083 32 L HA -0.181 4.160 4.340 0.002 0.000 0.209 32 L C 2.632 179.380 176.870 -0.203 0.000 1.083 32 L CA 0.765 55.507 54.840 -0.163 0.000 0.752 32 L CB -0.547 41.436 42.059 -0.126 0.000 0.899 32 L HN 0.022 nan 8.230 nan 0.000 0.433 33 V N -0.412 119.299 119.914 -0.339 0.000 2.295 33 V HA -0.285 3.837 4.120 0.002 0.000 0.246 33 V C 2.293 178.322 176.094 -0.109 0.000 1.049 33 V CA 1.453 63.583 62.300 -0.284 0.000 1.024 33 V CB -0.393 31.186 31.823 -0.407 0.000 0.648 33 V HN 0.269 nan 8.190 nan 0.000 0.447 34 L N -0.277 120.896 121.223 -0.082 0.000 2.291 34 L HA -0.049 4.293 4.340 0.002 0.000 0.214 34 L C 2.345 179.199 176.870 -0.027 0.000 1.120 34 L CA 1.465 56.291 54.840 -0.022 0.000 0.799 34 L CB -0.978 41.072 42.059 -0.015 0.000 0.925 34 L HN 0.421 nan 8.230 nan 0.000 0.446 35 E N -0.743 119.427 120.200 -0.050 0.000 2.107 35 E HA -0.126 4.226 4.350 0.002 0.000 0.191 35 E C 2.255 178.837 176.600 -0.031 0.000 0.982 35 E CA 0.901 57.278 56.400 -0.039 0.000 0.809 35 E CB 0.037 29.709 29.700 -0.048 0.000 0.756 35 E HN 0.454 nan 8.360 nan 0.000 0.459 36 I N 0.308 120.855 120.570 -0.039 0.000 2.480 36 I HA -0.053 4.119 4.170 0.002 0.000 0.251 36 I C 0.850 176.963 176.117 -0.008 0.000 1.124 36 I CA 0.373 61.656 61.300 -0.028 0.000 1.444 36 I CB 0.378 38.352 38.000 -0.042 0.000 1.098 36 I HN -0.081 nan 8.210 nan 0.000 0.428 37 A N 0.460 123.283 122.820 0.005 0.000 2.872 37 A HA 0.427 4.749 4.320 0.002 0.000 0.305 37 A C -2.034 175.578 177.584 0.047 0.000 1.171 37 A CA -0.879 51.177 52.037 0.031 0.000 0.782 37 A CB 0.040 19.076 19.000 0.059 0.000 1.329 37 A HN -0.094 nan 8.150 nan 0.000 0.432 38 P HA -0.234 nan 4.420 nan 0.000 0.217 38 P C 1.627 178.956 177.300 0.048 0.000 1.148 38 P CA 2.144 65.263 63.100 0.033 0.000 0.834 38 P CB 0.210 31.921 31.700 0.019 0.000 0.783 39 A N 0.119 122.971 122.820 0.054 0.000 2.070 39 A HA -0.024 4.297 4.320 0.002 0.000 0.220 39 A C 2.317 179.952 177.584 0.085 0.000 1.159 39 A CA 1.626 53.699 52.037 0.060 0.000 0.656 39 A CB -1.391 17.644 19.000 0.059 0.000 0.800 39 A HN 0.226 nan 8.150 nan 0.000 0.453 40 A N -0.031 122.863 122.820 0.122 0.000 2.125 40 A HA -0.149 4.172 4.320 0.002 0.000 0.219 40 A C 2.003 179.693 177.584 0.176 0.000 1.156 40 A CA 1.778 53.911 52.037 0.159 0.000 0.671 40 A CB -0.456 18.681 19.000 0.229 0.000 0.794 40 A HN 0.604 nan 8.150 nan 0.000 0.459 41 K N 0.190 120.668 120.400 0.131 0.000 2.063 41 K HA -0.202 4.119 4.320 0.002 0.000 0.208 41 K C 1.025 177.655 176.600 0.050 0.000 1.048 41 K CA 1.736 58.088 56.287 0.108 0.000 0.928 41 K CB -0.281 32.247 32.500 0.046 0.000 0.713 41 K HN 0.501 nan 8.250 nan 0.000 0.442 42 D N 0.787 121.193 120.400 0.010 0.000 2.309 42 D HA -0.143 4.499 4.640 0.002 0.000 0.212 42 D C 1.794 178.037 176.300 -0.094 0.000 0.968 42 D CA 0.809 54.788 54.000 -0.034 0.000 0.882 42 D CB 0.106 40.892 40.800 -0.022 0.000 0.918 42 D HN 0.338 nan 8.370 nan 0.000 0.503 43 L N -0.478 120.651 121.223 -0.157 0.000 2.156 43 L HA -0.023 4.318 4.340 0.002 0.000 0.208 43 L C 0.585 177.176 176.870 -0.465 0.000 1.095 43 L CA 0.493 55.106 54.840 -0.377 0.000 0.770 43 L CB -0.124 41.502 42.059 -0.721 0.000 0.914 43 L HN -0.121 nan 8.230 nan 0.000 0.439 44 F N -0.103 119.630 119.950 -0.362 0.000 2.391 44 F HA 0.110 4.638 4.527 0.002 0.000 0.359 44 F C 1.656 177.088 175.800 -0.613 0.000 1.122 44 F CA -0.476 57.108 58.000 -0.693 0.000 1.120 44 F CB 1.187 39.552 39.000 -1.057 0.000 1.142 44 F HN -0.085 nan 8.300 nan 0.000 0.483 45 S N 2.887 118.393 115.700 -0.325 0.000 2.387 45 S HA -0.307 4.164 4.470 0.002 0.000 0.230 45 S C 1.636 176.208 174.600 -0.046 0.000 1.035 45 S CA 1.554 59.687 58.200 -0.112 0.000 1.014 45 S CB -1.006 62.192 63.200 -0.003 0.000 0.836 45 S HN 0.692 nan 8.310 nan 0.000 0.466 46 F N 0.349 120.300 119.950 0.002 0.000 2.780 46 F HA 0.480 5.008 4.527 0.002 0.000 0.299 46 F C 1.556 177.319 175.800 -0.061 0.000 1.146 46 F CA -0.269 57.710 58.000 -0.035 0.000 1.428 46 F CB -0.362 38.600 39.000 -0.064 0.000 1.115 46 F HN 0.089 nan 8.300 nan 0.000 0.583 47 L N 0.182 121.311 121.223 -0.156 0.000 2.425 47 L HA 0.175 4.517 4.340 0.002 0.000 0.215 47 L C 0.863 177.707 176.870 -0.043 0.000 1.065 47 L CA -0.005 54.783 54.840 -0.087 0.000 0.842 47 L CB -0.281 41.685 42.059 -0.154 0.000 1.033 47 L HN -0.122 nan 8.230 nan 0.000 0.474 48 K N 1.336 121.701 120.400 -0.058 0.000 2.453 48 K HA 0.156 4.477 4.320 0.002 0.000 0.280 48 K C 0.977 177.571 176.600 -0.011 0.000 1.045 48 K CA 0.806 57.073 56.287 -0.033 0.000 1.059 48 K CB 0.246 32.722 32.500 -0.040 0.000 0.901 48 K HN 0.337 nan 8.250 nan 0.000 0.475 49 G N 1.972 110.768 108.800 -0.006 0.000 2.258 49 G HA2 -0.316 3.646 3.960 0.002 0.000 0.233 49 G HA3 -0.316 3.646 3.960 0.002 0.000 0.233 49 G C 0.448 175.351 174.900 0.005 0.000 1.006 49 G CA 0.308 45.408 45.100 0.001 0.000 0.620 49 G HN 0.736 nan 8.290 nan 0.000 0.511 50 T N -1.562 112.997 114.554 0.007 0.000 2.788 50 T HA 0.655 5.006 4.350 0.002 0.000 0.287 50 T C 1.258 175.964 174.700 0.010 0.000 1.007 50 T CA 1.076 63.184 62.100 0.012 0.000 1.005 50 T CB 1.809 70.689 68.868 0.020 0.000 1.012 50 T HN 0.796 nan 8.240 nan 0.000 0.530 51 S N -0.274 115.434 115.700 0.013 0.000 2.566 51 S HA 0.237 4.708 4.470 0.002 0.000 0.234 51 S C 0.369 174.980 174.600 0.017 0.000 1.075 51 S CA -0.251 57.956 58.200 0.013 0.000 0.926 51 S CB -0.155 63.051 63.200 0.011 0.000 0.811 51 S HN 0.791 nan 8.310 nan 0.000 0.518 52 E N 0.868 121.082 120.200 0.025 0.000 2.235 52 E HA 0.416 4.767 4.350 0.002 0.000 0.265 52 E C -1.148 175.482 176.600 0.050 0.000 0.940 52 E CA -0.805 55.619 56.400 0.040 0.000 0.819 52 E CB 2.031 31.762 29.700 0.052 0.000 1.206 52 E HN 0.037 nan 8.360 nan 0.000 0.409 53 V N 4.059 124.015 119.914 0.071 0.000 2.425 53 V HA 0.054 4.176 4.120 0.002 0.000 0.276 53 V C -1.966 174.231 176.094 0.172 0.000 1.017 53 V CA -1.174 61.178 62.300 0.088 0.000 1.062 53 V CB -0.536 31.300 31.823 0.022 0.000 0.997 53 V HN 0.539 nan 8.190 nan 0.000 0.476 54 P HA 0.054 nan 4.420 nan 0.000 0.265 54 P C 0.209 177.563 177.300 0.090 0.000 1.187 54 P CA 0.170 63.310 63.100 0.068 0.000 0.766 54 P CB 0.614 32.335 31.700 0.035 0.000 0.820 55 Q N 1.220 121.004 119.800 -0.027 0.000 2.392 55 Q HA 0.079 4.421 4.340 0.002 0.000 0.219 55 Q C 0.080 176.013 176.000 -0.111 0.000 0.895 55 Q CA 0.738 56.435 55.803 -0.176 0.000 0.929 55 Q CB 0.064 28.578 28.738 -0.373 0.000 1.077 55 Q HN 0.538 nan 8.270 nan 0.000 0.532 56 N N 1.226 119.880 118.700 -0.077 0.000 2.599 56 N HA 0.093 4.834 4.740 0.002 0.000 0.309 56 N C -1.312 174.162 175.510 -0.060 0.000 1.743 56 N CA -0.126 52.882 53.050 -0.070 0.000 0.918 56 N CB 0.609 39.056 38.487 -0.067 0.000 1.339 56 N HN 0.038 nan 8.380 nan 0.000 0.493 57 N N 1.280 119.938 118.700 -0.070 0.000 2.424 57 N HA 0.229 4.971 4.740 0.002 0.000 0.271 57 N C -1.975 173.458 175.510 -0.130 0.000 0.985 57 N CA -1.918 51.078 53.050 -0.091 0.000 0.921 57 N CB 1.813 40.240 38.487 -0.099 0.000 1.149 57 N HN 0.008 nan 8.380 nan 0.000 0.492 58 P HA -0.036 nan 4.420 nan 0.000 0.221 58 P C 0.793 178.029 177.300 -0.107 0.000 1.150 58 P CA 0.982 64.037 63.100 -0.076 0.000 0.800 58 P CB 0.652 32.328 31.700 -0.039 0.000 0.787 59 E N -0.190 119.912 120.200 -0.165 0.000 2.051 59 E HA -0.150 4.201 4.350 0.002 0.000 0.192 59 E C 2.030 178.313 176.600 -0.528 0.000 0.991 59 E CA 0.745 57.009 56.400 -0.226 0.000 0.799 59 E CB -0.664 28.947 29.700 -0.149 0.000 0.748 59 E HN 0.161 nan 8.360 nan 0.000 0.449 60 L N 1.109 121.809 121.223 -0.871 0.000 2.042 60 L HA -0.294 4.047 4.340 0.002 0.000 0.210 60 L C 2.369 179.152 176.870 -0.145 0.000 1.076 60 L CA 1.572 55.834 54.840 -0.962 0.000 0.749 60 L CB -0.073 41.539 42.059 -0.746 0.000 0.893 60 L HN 0.154 nan 8.230 nan 0.000 0.432 61 Q N -0.680 119.072 119.800 -0.080 0.000 2.079 61 Q HA -0.155 4.187 4.340 0.002 0.000 0.200 61 Q C 2.331 178.397 176.000 0.110 0.000 0.974 61 Q CA 1.422 57.258 55.803 0.055 0.000 0.840 61 Q CB -0.261 28.478 28.738 0.002 0.000 0.898 61 Q HN 0.714 nan 8.270 nan 0.000 0.430 62 A N 0.436 123.299 122.820 0.071 0.000 1.902 62 A HA -0.257 4.065 4.320 0.002 0.000 0.217 62 A C 1.742 179.434 177.584 0.181 0.000 1.181 62 A CA 1.850 53.952 52.037 0.109 0.000 0.623 62 A CB -0.867 18.176 19.000 0.072 0.000 0.818 62 A HN 0.488 nan 8.150 nan 0.000 0.443 63 H N -0.145 118.990 119.070 0.107 0.000 2.251 63 H HA -0.088 4.469 4.556 0.002 0.000 0.294 63 H C 2.234 177.744 175.328 0.304 0.000 1.078 63 H CA 2.546 58.734 56.048 0.235 0.000 1.246 63 H CB -0.241 29.699 29.762 0.297 0.000 1.358 63 H HN 0.393 nan 8.280 nan 0.000 0.488 64 A N 0.080 123.242 122.820 0.570 0.000 1.978 64 A HA -0.098 4.223 4.320 0.002 0.000 0.220 64 A C 2.636 180.440 177.584 0.367 0.000 1.170 64 A CA 1.494 53.789 52.037 0.430 0.000 0.636 64 A CB -1.414 17.867 19.000 0.468 0.000 0.810 64 A HN 0.681 nan 8.150 nan 0.000 0.448 65 G N -0.142 108.865 108.800 0.344 0.000 2.418 65 G HA2 -0.250 3.712 3.960 0.002 0.000 0.217 65 G HA3 -0.250 3.712 3.960 0.002 0.000 0.217 65 G C 1.663 176.791 174.900 0.380 0.000 1.158 65 G CA 1.123 46.459 45.100 0.393 0.000 0.771 65 G HN 0.593 nan 8.290 nan 0.000 0.545 66 K N -0.014 120.535 120.400 0.249 0.000 2.097 66 K HA -0.021 4.300 4.320 0.002 0.000 0.206 66 K C 2.568 179.273 176.600 0.174 0.000 1.049 66 K CA 1.054 57.454 56.287 0.188 0.000 0.933 66 K CB -0.277 32.281 32.500 0.096 0.000 0.717 66 K HN 0.226 nan 8.250 nan 0.000 0.442 67 V N 0.790 120.796 119.914 0.153 0.000 2.287 67 V HA -0.242 3.880 4.120 0.002 0.000 0.248 67 V C 1.957 178.062 176.094 0.018 0.000 1.053 67 V CA 1.804 64.137 62.300 0.056 0.000 1.027 67 V CB -0.563 31.236 31.823 -0.040 0.000 0.646 67 V HN 0.190 nan 8.190 nan 0.000 0.447 68 F N 0.115 120.034 119.950 -0.052 0.000 2.293 68 F HA -0.076 4.452 4.527 0.002 0.000 0.300 68 F C 2.437 178.343 175.800 0.178 0.000 1.086 68 F CA 1.639 59.619 58.000 -0.034 0.000 1.375 68 F CB -0.223 38.488 39.000 -0.483 0.000 1.045 68 F HN 0.013 nan 8.300 nan 0.000 0.516 69 K N 0.818 121.482 120.400 0.439 0.000 2.057 69 K HA -0.149 4.172 4.320 0.002 0.000 0.206 69 K C 2.018 178.611 176.600 -0.012 0.000 1.050 69 K CA 1.157 57.579 56.287 0.224 0.000 0.935 69 K CB -0.289 32.415 32.500 0.339 0.000 0.715 69 K HN 0.284 nan 8.250 nan 0.000 0.439 70 L N 0.682 121.928 121.223 0.037 0.000 2.083 70 L HA -0.177 4.164 4.340 0.002 0.000 0.209 70 L C 2.326 179.131 176.870 -0.108 0.000 1.083 70 L CA 0.800 55.614 54.840 -0.044 0.000 0.752 70 L CB -0.290 41.763 42.059 -0.009 0.000 0.899 70 L HN 0.029 nan 8.230 nan 0.000 0.433 71 V N -0.974 118.909 119.914 -0.052 0.000 2.427 71 V HA -0.324 3.798 4.120 0.002 0.000 0.248 71 V C 2.153 178.113 176.094 -0.223 0.000 1.051 71 V CA 1.789 64.054 62.300 -0.057 0.000 1.048 71 V CB -0.746 31.161 31.823 0.140 0.000 0.666 71 V HN 0.469 nan 8.190 nan 0.000 0.456 72 Y N 1.348 121.412 120.300 -0.393 0.000 2.200 72 Y HA -0.208 4.343 4.550 0.002 0.000 0.290 72 Y C 2.503 178.098 175.900 -0.507 0.000 1.137 72 Y CA 2.005 59.736 58.100 -0.614 0.000 1.163 72 Y CB -0.069 37.817 38.460 -0.957 0.000 0.988 72 Y HN 0.300 nan 8.280 nan 0.000 0.518 73 E N 0.456 120.115 120.200 -0.902 0.000 2.150 73 E HA -0.183 4.168 4.350 0.002 0.000 0.193 73 E C 2.354 178.608 176.600 -0.577 0.000 0.985 73 E CA 0.766 56.644 56.400 -0.871 0.000 0.814 73 E CB -0.247 29.175 29.700 -0.464 0.000 0.752 73 E HN 0.639 nan 8.360 nan 0.000 0.466 74 A N 1.583 124.148 122.820 -0.424 0.000 1.908 74 A HA -0.158 4.164 4.320 0.002 0.000 0.218 74 A C 2.405 179.796 177.584 -0.321 0.000 1.181 74 A CA 1.722 53.571 52.037 -0.312 0.000 0.627 74 A CB -0.610 18.249 19.000 -0.235 0.000 0.818 74 A HN 0.301 nan 8.150 nan 0.000 0.445 75 A N -0.208 122.377 122.820 -0.392 0.000 1.933 75 A HA -0.043 4.278 4.320 0.002 0.000 0.218 75 A C 1.978 179.383 177.584 -0.299 0.000 1.175 75 A CA 1.615 53.448 52.037 -0.341 0.000 0.628 75 A CB -0.427 18.327 19.000 -0.411 0.000 0.814 75 A HN 0.424 nan 8.150 nan 0.000 0.444 76 I N -0.368 119.961 120.570 -0.400 0.000 2.286 76 I HA -0.200 3.971 4.170 0.002 0.000 0.245 76 I C 2.572 178.549 176.117 -0.233 0.000 1.104 76 I CA 1.653 62.768 61.300 -0.309 0.000 1.397 76 I CB -1.560 36.191 38.000 -0.415 0.000 1.072 76 I HN 0.535 nan 8.210 nan 0.000 0.417 77 Q N 0.949 120.591 119.800 -0.263 0.000 2.135 77 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 77 Q C 2.427 178.336 176.000 -0.152 0.000 0.981 77 Q CA 1.419 57.106 55.803 -0.192 0.000 0.856 77 Q CB -0.014 28.607 28.738 -0.195 0.000 0.902 77 Q HN 0.459 nan 8.270 nan 0.000 0.425 78 L N 0.552 121.678 121.223 -0.162 0.000 2.042 78 L HA -0.202 4.140 4.340 0.002 0.000 0.210 78 L C 2.693 179.501 176.870 -0.102 0.000 1.076 78 L CA 1.374 56.139 54.840 -0.125 0.000 0.749 78 L CB -0.467 41.514 42.059 -0.129 0.000 0.893 78 L HN 0.355 nan 8.230 nan 0.000 0.432 79 E N -0.030 120.104 120.200 -0.110 0.000 2.107 79 E HA -0.145 4.206 4.350 0.002 0.000 0.191 79 E C 2.181 178.739 176.600 -0.070 0.000 0.982 79 E CA 1.210 57.560 56.400 -0.083 0.000 0.809 79 E CB 0.238 29.888 29.700 -0.084 0.000 0.756 79 E HN 0.298 nan 8.360 nan 0.000 0.459 80 V N 0.699 120.565 119.914 -0.080 0.000 2.302 80 V HA -0.181 3.941 4.120 0.002 0.000 0.243 80 V C 2.645 178.703 176.094 -0.060 0.000 1.036 80 V CA 2.269 64.530 62.300 -0.065 0.000 1.020 80 V CB -0.517 31.262 31.823 -0.073 0.000 0.657 80 V HN 0.483 nan 8.190 nan 0.000 0.453 81 T N -3.631 110.881 114.554 -0.070 0.000 3.023 81 T HA 0.336 4.687 4.350 0.002 0.000 0.249 81 T C 1.577 176.241 174.700 -0.059 0.000 1.050 81 T CA 1.266 63.329 62.100 -0.063 0.000 1.088 81 T CB 0.933 69.759 68.868 -0.070 0.000 0.946 81 T HN 0.977 nan 8.240 nan 0.000 0.480 82 G N 0.834 109.594 108.800 -0.066 0.000 2.176 82 G HA2 -0.151 3.810 3.960 0.002 0.000 0.232 82 G HA3 -0.151 3.810 3.960 0.002 0.000 0.232 82 G C 0.192 175.053 174.900 -0.065 0.000 0.986 82 G CA 0.402 45.466 45.100 -0.060 0.000 0.643 82 G HN 1.636 nan 8.290 nan 0.000 0.522 83 V N -2.709 117.160 119.914 -0.075 0.000 3.158 83 V HA 0.919 5.041 4.120 0.002 0.000 0.311 83 V C 0.053 176.088 176.094 -0.098 0.000 1.181 83 V CA -1.034 61.219 62.300 -0.079 0.000 1.054 83 V CB 2.174 33.955 31.823 -0.069 0.000 1.085 83 V HN 0.655 nan 8.190 nan 0.000 0.446 84 V N 1.785 121.640 119.914 -0.099 0.000 2.333 84 V HA 0.392 4.513 4.120 0.002 0.000 0.274 84 V C 0.097 176.134 176.094 -0.095 0.000 1.028 84 V CA -0.499 61.734 62.300 -0.111 0.000 0.851 84 V CB 1.127 32.877 31.823 -0.121 0.000 1.000 84 V HN 0.716 nan 8.190 nan 0.000 0.456 85 V N 4.504 124.363 119.914 -0.092 0.000 2.439 85 V HA 0.120 4.242 4.120 0.002 0.000 0.271 85 V C 0.855 176.908 176.094 -0.068 0.000 1.040 85 V CA -0.115 62.140 62.300 -0.075 0.000 1.002 85 V CB 0.818 32.599 31.823 -0.070 0.000 1.000 85 V HN 0.942 nan 8.190 nan 0.000 0.477 86 T N 5.721 120.240 114.554 -0.059 0.000 2.751 86 T HA 0.223 4.574 4.350 0.002 0.000 0.290 86 T C 0.086 174.763 174.700 -0.037 0.000 0.919 86 T CA -0.343 61.728 62.100 -0.049 0.000 1.136 86 T CB 0.056 68.897 68.868 -0.045 0.000 0.875 86 T HN 0.922 nan 8.240 nan 0.000 0.532 87 D N 2.377 122.758 120.400 -0.032 0.000 2.650 87 D HA 0.522 5.164 4.640 0.002 0.000 0.255 87 D C 1.455 177.749 176.300 -0.010 0.000 1.135 87 D CA -0.778 53.209 54.000 -0.022 0.000 1.099 87 D CB 0.438 41.224 40.800 -0.024 0.000 1.273 87 D HN 0.294 nan 8.370 nan 0.000 0.628 88 A N -0.322 122.495 122.820 -0.005 0.000 1.917 88 A HA -0.159 4.162 4.320 0.002 0.000 0.219 88 A C 2.094 179.684 177.584 0.009 0.000 1.182 88 A CA 2.630 54.669 52.037 0.003 0.000 0.633 88 A CB -1.416 17.587 19.000 0.004 0.000 0.819 88 A HN 0.663 nan 8.150 nan 0.000 0.448 89 T N 0.466 115.025 114.554 0.009 0.000 2.746 89 T HA -0.077 4.274 4.350 0.002 0.000 0.267 89 T C 1.784 176.498 174.700 0.024 0.000 1.039 89 T CA 1.485 63.595 62.100 0.017 0.000 1.142 89 T CB -0.368 68.507 68.868 0.012 0.000 0.866 89 T HN 0.393 nan 8.240 nan 0.000 0.444 90 L N 0.459 121.690 121.223 0.014 0.000 2.141 90 L HA -0.045 4.296 4.340 0.002 0.000 0.209 90 L C 2.694 179.585 176.870 0.034 0.000 1.094 90 L CA 1.123 55.975 54.840 0.020 0.000 0.763 90 L CB -0.508 41.545 42.059 -0.011 0.000 0.908 90 L HN 0.198 nan 8.230 nan 0.000 0.437 91 K N 0.175 120.588 120.400 0.021 0.000 2.097 91 K HA -0.202 4.119 4.320 0.002 0.000 0.206 91 K C 1.792 178.415 176.600 0.037 0.000 1.049 91 K CA 1.677 57.978 56.287 0.024 0.000 0.933 91 K CB -0.308 32.200 32.500 0.013 0.000 0.717 91 K HN 0.233 nan 8.250 nan 0.000 0.442 92 N N 1.209 119.929 118.700 0.034 0.000 2.270 92 N HA -0.056 4.686 4.740 0.002 0.000 0.181 92 N C 1.727 177.261 175.510 0.039 0.000 1.016 92 N CA 0.496 53.565 53.050 0.031 0.000 0.870 92 N CB 0.005 38.506 38.487 0.023 0.000 0.979 92 N HN 0.060 nan 8.380 nan 0.000 0.431 93 L N -0.458 120.806 121.223 0.069 0.000 2.046 93 L HA -0.074 4.267 4.340 0.002 0.000 0.208 93 L C 2.357 179.378 176.870 0.253 0.000 1.077 93 L CA 1.421 56.338 54.840 0.128 0.000 0.747 93 L CB -1.020 41.163 42.059 0.206 0.000 0.896 93 L HN 0.346 nan 8.230 nan 0.000 0.432 94 G N -1.174 107.746 108.800 0.200 0.000 2.442 94 G HA2 -0.326 3.636 3.960 0.002 0.000 0.219 94 G HA3 -0.326 3.636 3.960 0.002 0.000 0.219 94 G C 1.810 176.804 174.900 0.156 0.000 1.141 94 G CA 1.104 46.327 45.100 0.204 0.000 0.763 94 G HN 0.384 nan 8.290 nan 0.000 0.554 95 S N -0.470 115.279 115.700 0.082 0.000 2.345 95 S HA -0.128 4.343 4.470 0.002 0.000 0.220 95 S C 2.458 177.067 174.600 0.015 0.000 1.031 95 S CA 1.709 59.935 58.200 0.043 0.000 0.996 95 S CB -0.484 62.731 63.200 0.024 0.000 0.882 95 S HN 0.320 nan 8.310 nan 0.000 0.445 96 V N 1.396 121.292 119.914 -0.030 0.000 2.626 96 V HA -0.124 3.998 4.120 0.002 0.000 0.252 96 V C 1.868 177.880 176.094 -0.138 0.000 1.067 96 V CA 2.526 64.771 62.300 -0.092 0.000 1.081 96 V CB -0.871 30.878 31.823 -0.123 0.000 0.686 96 V HN 0.691 nan 8.190 nan 0.000 0.468 97 H N -0.634 118.470 119.070 0.055 0.000 2.353 97 H HA -0.084 4.473 4.556 0.003 0.000 0.300 97 H C 2.295 177.639 175.328 0.026 0.000 1.090 97 H CA 2.051 58.127 56.048 0.046 0.000 1.327 97 H CB -0.227 29.601 29.762 0.109 0.000 1.383 97 H HN 0.384 nan 8.280 nan 0.000 0.508 98 V N 0.029 120.025 119.914 0.138 0.000 2.343 98 V HA -0.254 3.868 4.120 0.002 0.000 0.247 98 V C 2.206 178.321 176.094 0.035 0.000 1.051 98 V CA 1.998 64.350 62.300 0.087 0.000 1.036 98 V CB -0.475 31.394 31.823 0.077 0.000 0.654 98 V HN 0.413 nan 8.190 nan 0.000 0.451 99 S N -0.512 115.196 115.700 0.013 0.000 2.419 99 S HA -0.147 4.325 4.470 0.002 0.000 0.235 99 S C 1.759 176.344 174.600 -0.026 0.000 1.019 99 S CA 1.069 59.265 58.200 -0.007 0.000 0.982 99 S CB -0.200 62.993 63.200 -0.012 0.000 0.789 99 S HN 0.449 nan 8.310 nan 0.000 0.490 100 K N 0.340 120.714 120.400 -0.044 0.000 2.404 100 K HA 0.246 4.568 4.320 0.002 0.000 0.194 100 K C 1.144 177.685 176.600 -0.099 0.000 1.023 100 K CA 0.456 56.689 56.287 -0.091 0.000 1.094 100 K CB -0.005 32.409 32.500 -0.144 0.000 0.841 100 K HN 0.408 nan 8.250 nan 0.000 0.523 101 G N 1.332 110.107 108.800 -0.042 0.000 2.160 101 G HA2 -0.228 3.733 3.960 0.002 0.000 0.244 101 G HA3 -0.228 3.733 3.960 0.002 0.000 0.244 101 G C 0.057 174.960 174.900 0.004 0.000 1.022 101 G CA 0.179 45.271 45.100 -0.012 0.000 0.741 101 G HN 0.098 nan 8.290 nan 0.000 0.508 102 V N 0.336 120.247 119.914 -0.005 0.000 2.530 102 V HA 0.710 4.831 4.120 0.002 0.000 0.282 102 V C 0.835 177.088 176.094 0.264 0.000 1.048 102 V CA 0.207 62.525 62.300 0.030 0.000 0.997 102 V CB 1.226 33.059 31.823 0.018 0.000 0.987 102 V HN 1.157 nan 8.190 nan 0.000 0.477 103 A N 2.866 126.016 122.820 0.549 0.000 2.350 103 A HA 0.612 4.933 4.320 0.002 0.000 0.318 103 A C 0.696 178.502 177.584 0.369 0.000 1.132 103 A CA -0.560 51.679 52.037 0.337 0.000 0.811 103 A CB 0.860 19.955 19.000 0.159 0.000 1.313 103 A HN 0.728 nan 8.150 nan 0.000 0.454 104 D N 0.745 121.321 120.400 0.293 0.000 2.190 104 D HA -0.129 4.513 4.640 0.002 0.000 0.200 104 D C 1.869 178.376 176.300 0.345 0.000 0.992 104 D CA 2.074 56.275 54.000 0.335 0.000 0.854 104 D CB -0.171 40.697 40.800 0.114 0.000 0.936 104 D HN 0.608 nan 8.370 nan 0.000 0.462 105 A N -0.462 122.449 122.820 0.153 0.000 2.167 105 A HA -0.103 4.219 4.320 0.002 0.000 0.214 105 A C 1.572 179.191 177.584 0.058 0.000 1.151 105 A CA 0.843 52.918 52.037 0.063 0.000 0.735 105 A CB -0.653 18.315 19.000 -0.054 0.000 0.802 105 A HN 0.323 nan 8.150 nan 0.000 0.467 106 H N -1.909 117.229 119.070 0.113 0.000 2.428 106 H HA -0.016 4.542 4.556 0.003 0.000 0.296 106 H C 1.491 176.806 175.328 -0.021 0.000 1.062 106 H CA 1.698 57.750 56.048 0.008 0.000 1.350 106 H CB -0.171 29.540 29.762 -0.085 0.000 1.403 106 H HN 0.554 nan 8.280 nan 0.000 0.533 107 F N 0.629 120.687 119.950 0.180 0.000 2.120 107 F HA -0.151 4.377 4.527 0.002 0.000 0.300 107 F C -0.529 175.387 175.800 0.192 0.000 1.095 107 F CA 0.948 59.073 58.000 0.209 0.000 1.249 107 F CB -1.523 37.593 39.000 0.194 0.000 0.995 107 F HN 0.222 nan 8.300 nan 0.000 0.480 108 P HA -0.083 nan 4.420 nan 0.000 0.223 108 P C 1.864 179.189 177.300 0.041 0.000 1.151 108 P CA 1.004 64.177 63.100 0.122 0.000 0.787 108 P CB -0.077 31.678 31.700 0.091 0.000 0.788 109 V N -0.191 119.755 119.914 0.054 0.000 2.244 109 V HA -0.183 3.938 4.120 0.002 0.000 0.244 109 V C 2.515 178.590 176.094 -0.031 0.000 1.042 109 V CA 1.804 64.111 62.300 0.012 0.000 1.006 109 V CB -1.233 30.620 31.823 0.049 0.000 0.641 109 V HN -0.050 nan 8.190 nan 0.000 0.446 110 V N -0.001 119.912 119.914 -0.002 0.000 2.515 110 V HA -0.248 3.874 4.120 0.002 0.000 0.250 110 V C 2.377 178.385 176.094 -0.145 0.000 1.058 110 V CA 2.112 64.430 62.300 0.029 0.000 1.064 110 V CB -0.719 31.191 31.823 0.146 0.000 0.675 110 V HN 0.561 nan 8.190 nan 0.000 0.461 111 K N 0.089 120.245 120.400 -0.406 0.000 2.002 111 K HA -0.209 4.113 4.320 0.002 0.000 0.209 111 K C 2.203 178.568 176.600 -0.392 0.000 1.048 111 K CA 1.641 57.408 56.287 -0.867 0.000 0.930 111 K CB -0.076 32.036 32.500 -0.646 0.000 0.714 111 K HN 0.337 nan 8.250 nan 0.000 0.438 112 E N 0.271 120.352 120.200 -0.199 0.000 2.150 112 E HA -0.132 4.219 4.350 0.002 0.000 0.193 112 E C 1.899 178.444 176.600 -0.093 0.000 0.985 112 E CA 1.081 57.413 56.400 -0.113 0.000 0.814 112 E CB -0.231 29.428 29.700 -0.068 0.000 0.752 112 E HN 0.440 nan 8.360 nan 0.000 0.466 113 A N 1.140 123.909 122.820 -0.085 0.000 1.902 113 A HA -0.133 4.188 4.320 0.002 0.000 0.217 113 A C 2.319 179.967 177.584 0.107 0.000 1.181 113 A CA 1.066 53.085 52.037 -0.030 0.000 0.623 113 A CB -0.567 18.326 19.000 -0.179 0.000 0.818 113 A HN 0.175 nan 8.150 nan 0.000 0.443 114 I N -0.543 120.047 120.570 0.034 0.000 2.286 114 I HA -0.207 3.964 4.170 0.002 0.000 0.245 114 I C 2.331 178.380 176.117 -0.113 0.000 1.104 114 I CA 0.922 62.185 61.300 -0.061 0.000 1.397 114 I CB -0.305 37.463 38.000 -0.386 0.000 1.072 114 I HN 0.279 nan 8.210 nan 0.000 0.417 115 L N 0.500 121.647 121.223 -0.126 0.000 2.056 115 L HA -0.191 4.151 4.340 0.002 0.000 0.207 115 L C 2.515 179.344 176.870 -0.068 0.000 1.078 115 L CA 1.488 56.281 54.840 -0.079 0.000 0.749 115 L CB -0.470 41.585 42.059 -0.006 0.000 0.901 115 L HN 0.177 nan 8.230 nan 0.000 0.433 116 K N -0.788 119.576 120.400 -0.060 0.000 2.103 116 K HA -0.077 4.244 4.320 0.002 0.000 0.204 116 K C 2.083 178.654 176.600 -0.049 0.000 1.052 116 K CA 1.525 57.772 56.287 -0.067 0.000 0.945 116 K CB -0.191 32.275 32.500 -0.055 0.000 0.722 116 K HN 0.231 nan 8.250 nan 0.000 0.443 117 T N 1.991 116.553 114.554 0.014 0.000 2.674 117 T HA -0.091 4.260 4.350 0.002 0.000 0.265 117 T C 1.790 176.447 174.700 -0.072 0.000 1.039 117 T CA 0.973 63.104 62.100 0.052 0.000 1.150 117 T CB -0.069 68.963 68.868 0.273 0.000 0.864 117 T HN 0.050 nan 8.240 nan 0.000 0.427 118 I N 1.272 121.753 120.570 -0.148 0.000 2.394 118 I HA -0.067 4.104 4.170 0.002 0.000 0.251 118 I C 2.346 178.406 176.117 -0.095 0.000 1.136 118 I CA 1.287 62.431 61.300 -0.259 0.000 1.425 118 I CB -0.870 36.747 38.000 -0.639 0.000 1.079 118 I HN 0.281 nan 8.210 nan 0.000 0.425 119 K N 1.157 121.508 120.400 -0.080 0.000 2.103 119 K HA -0.150 4.171 4.320 0.002 0.000 0.204 119 K C 1.877 178.399 176.600 -0.131 0.000 1.052 119 K CA 1.114 57.317 56.287 -0.139 0.000 0.945 119 K CB 0.180 32.451 32.500 -0.381 0.000 0.722 119 K HN 0.336 nan 8.250 nan 0.000 0.443 120 E N -0.022 120.112 120.200 -0.110 0.000 2.107 120 E HA -0.124 4.227 4.350 0.002 0.000 0.191 120 E C 1.975 178.529 176.600 -0.077 0.000 0.982 120 E CA 1.016 57.367 56.400 -0.083 0.000 0.809 120 E CB 0.148 29.817 29.700 -0.053 0.000 0.756 120 E HN 0.060 nan 8.360 nan 0.000 0.459 121 V N 1.469 121.305 119.914 -0.131 0.000 2.261 121 V HA -0.214 3.908 4.120 0.002 0.000 0.246 121 V C 2.486 178.563 176.094 -0.028 0.000 1.047 121 V CA 1.911 64.108 62.300 -0.171 0.000 1.015 121 V CB -0.402 31.245 31.823 -0.293 0.000 0.642 121 V HN 0.293 nan 8.190 nan 0.000 0.446 122 V N -1.876 118.061 119.914 0.037 0.000 3.235 122 V HA 0.425 4.546 4.120 0.002 0.000 0.259 122 V C 1.603 177.766 176.094 0.115 0.000 1.133 122 V CA 0.807 63.172 62.300 0.108 0.000 1.128 122 V CB -0.910 31.023 31.823 0.184 0.000 0.757 122 V HN 0.640 nan 8.190 nan 0.000 0.469 123 G N 1.340 110.190 108.800 0.084 0.000 2.690 123 G HA2 -0.391 3.571 3.960 0.002 0.000 0.334 123 G HA3 -0.391 3.571 3.960 0.002 0.000 0.334 123 G C 1.298 176.277 174.900 0.132 0.000 1.250 123 G CA 1.463 46.602 45.100 0.065 0.000 0.994 123 G HN 1.630 nan 8.290 nan 0.000 0.549 124 A N -0.170 122.715 122.820 0.108 0.000 2.216 124 A HA 0.176 4.497 4.320 0.002 0.000 0.214 124 A C 2.056 179.727 177.584 0.145 0.000 1.160 124 A CA 2.109 54.218 52.037 0.121 0.000 0.725 124 A CB -0.274 18.773 19.000 0.080 0.000 0.784 124 A HN 0.586 nan 8.150 nan 0.000 0.472 125 K N -1.843 118.648 120.400 0.153 0.000 2.444 125 K HA -0.012 4.310 4.320 0.002 0.000 0.193 125 K C -0.135 176.561 176.600 0.160 0.000 1.024 125 K CA -0.415 55.950 56.287 0.130 0.000 1.077 125 K CB 0.070 32.634 32.500 0.107 0.000 0.833 125 K HN 0.621 nan 8.250 nan 0.000 0.517 126 W N 2.840 124.164 121.300 0.040 0.000 2.223 126 W HA -0.058 4.604 4.660 0.002 0.000 0.334 126 W C 0.321 176.868 176.519 0.047 0.000 1.334 126 W CA 0.633 58.006 57.345 0.045 0.000 1.246 126 W CB 0.540 30.016 29.460 0.028 0.000 1.184 126 W HN -0.037 nan 8.180 nan 0.000 0.563 127 S N 2.677 118.043 115.700 -0.555 0.000 2.661 127 S HA 0.363 4.834 4.470 0.002 0.000 0.285 127 S C 0.367 174.440 174.600 -0.879 0.000 1.138 127 S CA -0.824 57.088 58.200 -0.479 0.000 0.855 127 S CB 1.957 65.029 63.200 -0.213 0.000 1.136 127 S HN 0.655 nan 8.310 nan 0.000 0.484 128 E N 0.566 120.472 120.200 -0.491 0.000 2.077 128 E HA -0.176 4.175 4.350 0.002 0.000 0.193 128 E C 1.566 177.988 176.600 -0.297 0.000 0.989 128 E CA 1.360 57.522 56.400 -0.395 0.000 0.800 128 E CB -0.168 29.445 29.700 -0.146 0.000 0.746 128 E HN 0.813 nan 8.360 nan 0.000 0.452 129 E N 0.880 120.953 120.200 -0.211 0.000 2.130 129 E HA -0.216 4.135 4.350 0.002 0.000 0.196 129 E C 1.883 178.404 176.600 -0.132 0.000 0.998 129 E CA 0.770 57.091 56.400 -0.131 0.000 0.806 129 E CB -0.067 29.580 29.700 -0.088 0.000 0.738 129 E HN 0.129 nan 8.360 nan 0.000 0.459 130 L N 0.846 121.945 121.223 -0.206 0.000 2.095 130 L HA -0.040 4.302 4.340 0.002 0.000 0.204 130 L C 1.952 178.816 176.870 -0.010 0.000 1.080 130 L CA 1.821 56.600 54.840 -0.102 0.000 0.759 130 L CB -0.758 41.205 42.059 -0.160 0.000 0.914 130 L HN 0.242 nan 8.230 nan 0.000 0.439 131 N N -1.176 117.377 118.700 -0.244 0.000 2.120 131 N HA -0.234 4.508 4.740 0.002 0.000 0.188 131 N C 1.984 177.548 175.510 0.090 0.000 1.024 131 N CA 1.475 54.529 53.050 0.006 0.000 0.852 131 N CB 0.047 38.499 38.487 -0.057 0.000 1.003 131 N HN 0.505 nan 8.380 nan 0.000 0.424 132 S N 0.329 116.022 115.700 -0.011 0.000 2.356 132 S HA -0.069 4.403 4.470 0.002 0.000 0.223 132 S C 2.132 176.758 174.600 0.043 0.000 1.032 132 S CA 1.341 59.552 58.200 0.019 0.000 1.005 132 S CB -0.408 62.779 63.200 -0.022 0.000 0.867 132 S HN 0.455 nan 8.310 nan 0.000 0.449 133 A N 0.243 123.080 122.820 0.028 0.000 1.877 133 A HA -0.062 4.259 4.320 0.002 0.000 0.216 133 A C 1.902 179.484 177.584 -0.004 0.000 1.186 133 A CA 1.527 53.558 52.037 -0.010 0.000 0.620 133 A CB -1.372 17.601 19.000 -0.044 0.000 0.822 133 A HN 0.800 nan 8.150 nan 0.000 0.443 134 W N 0.125 121.451 121.300 0.044 0.000 2.425 134 W HA -0.044 4.617 4.660 0.002 0.000 0.277 134 W C 2.574 179.144 176.519 0.084 0.000 1.231 134 W CA 1.663 59.055 57.345 0.078 0.000 1.248 134 W CB -0.494 29.029 29.460 0.104 0.000 1.117 134 W HN 0.249 nan 8.180 nan 0.000 0.568 135 T N 0.673 115.407 114.554 0.301 0.000 2.770 135 T HA -0.161 4.190 4.350 0.002 0.000 0.263 135 T C 1.751 176.550 174.700 0.165 0.000 1.039 135 T CA 1.550 63.778 62.100 0.215 0.000 1.142 135 T CB -0.404 68.555 68.868 0.152 0.000 0.868 135 T HN 0.007 nan 8.240 nan 0.000 0.435 136 I N 1.539 122.165 120.570 0.094 0.000 2.127 136 I HA -0.210 3.961 4.170 0.002 0.000 0.241 136 I C 2.950 179.081 176.117 0.023 0.000 1.075 136 I CA 1.326 62.650 61.300 0.041 0.000 1.334 136 I CB -0.547 37.451 38.000 -0.003 0.000 1.040 136 I HN 0.183 nan 8.210 nan 0.000 0.405 137 A N -0.144 122.672 122.820 -0.007 0.000 1.933 137 A HA -0.276 4.046 4.320 0.002 0.000 0.218 137 A C 2.299 179.886 177.584 0.005 0.000 1.175 137 A CA 1.588 53.582 52.037 -0.072 0.000 0.628 137 A CB -0.995 17.881 19.000 -0.207 0.000 0.814 137 A HN 0.540 nan 8.150 nan 0.000 0.444 138 Y N 0.759 121.073 120.300 0.022 0.000 2.153 138 Y HA -0.184 4.368 4.550 0.002 0.000 0.289 138 Y C 2.048 177.962 175.900 0.022 0.000 1.127 138 Y CA 1.927 60.056 58.100 0.048 0.000 1.131 138 Y CB -0.117 38.405 38.460 0.103 0.000 0.995 138 Y HN 0.325 nan 8.280 nan 0.000 0.505 139 D N 0.132 120.663 120.400 0.219 0.000 2.116 139 D HA -0.186 4.455 4.640 0.002 0.000 0.193 139 D C 2.015 178.295 176.300 -0.034 0.000 0.998 139 D CA 1.683 55.752 54.000 0.114 0.000 0.836 139 D CB -0.196 40.665 40.800 0.101 0.000 0.951 139 D HN 0.435 nan 8.370 nan 0.000 0.449 140 E N 0.192 120.364 120.200 -0.046 0.000 2.077 140 E HA -0.131 4.220 4.350 0.002 0.000 0.193 140 E C 2.241 178.756 176.600 -0.143 0.000 0.989 140 E CA 0.227 56.575 56.400 -0.087 0.000 0.800 140 E CB -0.404 29.247 29.700 -0.081 0.000 0.746 140 E HN 0.234 nan 8.360 nan 0.000 0.452 141 L N 0.682 121.796 121.223 -0.182 0.000 2.156 141 L HA 0.008 4.350 4.340 0.002 0.000 0.208 141 L C 2.096 178.789 176.870 -0.295 0.000 1.095 141 L CA 1.645 56.348 54.840 -0.228 0.000 0.770 141 L CB -0.494 41.420 42.059 -0.241 0.000 0.914 141 L HN 0.026 nan 8.230 nan 0.000 0.439 142 A N -0.540 122.037 122.820 -0.406 0.000 1.968 142 A HA -0.076 4.246 4.320 0.002 0.000 0.217 142 A C 2.228 179.572 177.584 -0.400 0.000 1.169 142 A CA 1.482 53.238 52.037 -0.469 0.000 0.638 142 A CB -0.689 18.023 19.000 -0.481 0.000 0.812 142 A HN 0.457 nan 8.150 nan 0.000 0.446 143 I N -0.164 120.250 120.570 -0.259 0.000 2.208 143 I HA -0.246 3.925 4.170 0.002 0.000 0.245 143 I C 2.309 178.307 176.117 -0.199 0.000 1.097 143 I CA 1.300 62.477 61.300 -0.206 0.000 1.363 143 I CB -0.329 37.593 38.000 -0.129 0.000 1.051 143 I HN 0.165 nan 8.210 nan 0.000 0.413 144 V N 1.035 120.841 119.914 -0.180 0.000 2.295 144 V HA -0.270 3.852 4.120 0.002 0.000 0.246 144 V C 2.263 178.274 176.094 -0.138 0.000 1.049 144 V CA 1.850 64.066 62.300 -0.140 0.000 1.024 144 V CB -0.437 31.314 31.823 -0.119 0.000 0.648 144 V HN 0.339 nan 8.190 nan 0.000 0.447 145 I N -0.524 119.944 120.570 -0.170 0.000 2.315 145 I HA -0.205 3.967 4.170 0.002 0.000 0.248 145 I C 2.519 178.539 176.117 -0.161 0.000 1.117 145 I CA 1.430 62.660 61.300 -0.118 0.000 1.404 145 I CB -0.347 37.610 38.000 -0.072 0.000 1.071 145 I HN 0.238 nan 8.210 nan 0.000 0.419 146 K N 0.818 121.000 120.400 -0.363 0.000 2.148 146 K HA -0.201 4.120 4.320 0.002 0.000 0.204 146 K C 2.149 178.641 176.600 -0.180 0.000 1.050 146 K CA 1.129 57.195 56.287 -0.369 0.000 0.942 146 K CB -0.045 32.128 32.500 -0.544 0.000 0.724 146 K HN 0.155 nan 8.250 nan 0.000 0.446 147 K N 0.977 121.284 120.400 -0.156 0.000 2.026 147 K HA -0.169 4.153 4.320 0.002 0.000 0.208 147 K C 1.640 178.208 176.600 -0.052 0.000 1.048 147 K CA 1.438 57.668 56.287 -0.095 0.000 0.929 147 K CB 0.172 32.619 32.500 -0.089 0.000 0.713 147 K HN 0.016 nan 8.250 nan 0.000 0.439 148 E N 0.355 120.531 120.200 -0.040 0.000 2.204 148 E HA -0.170 4.181 4.350 0.002 0.000 0.194 148 E C 1.938 178.557 176.600 0.032 0.000 0.989 148 E CA 1.077 57.478 56.400 0.001 0.000 0.824 148 E CB -0.116 29.593 29.700 0.015 0.000 0.756 148 E HN 0.481 nan 8.360 nan 0.000 0.477 149 M N 0.478 120.101 119.600 0.039 0.000 2.156 149 M HA -0.122 4.360 4.480 0.002 0.000 0.264 149 M C 1.562 177.892 176.300 0.050 0.000 1.067 149 M CA 1.231 56.577 55.300 0.076 0.000 1.131 149 M CB -0.121 32.541 32.600 0.104 0.000 1.368 149 M HN -0.123 nan 8.290 nan 0.000 0.416 150 D N 0.754 121.165 120.400 0.019 0.000 2.144 150 D HA -0.147 4.494 4.640 0.002 0.000 0.199 150 D C 1.317 177.625 176.300 0.013 0.000 0.984 150 D CA 1.295 55.303 54.000 0.012 0.000 0.834 150 D CB -0.330 40.463 40.800 -0.011 0.000 0.955 150 D HN 0.302 nan 8.370 nan 0.000 0.465 151 D N -0.585 119.820 120.400 0.009 0.000 2.269 151 D HA 0.022 4.663 4.640 0.002 0.000 0.208 151 D C 1.522 177.833 176.300 0.018 0.000 0.963 151 D CA 0.822 54.827 54.000 0.009 0.000 0.864 151 D CB -0.027 40.773 40.800 0.001 0.000 0.936 151 D HN 0.167 nan 8.370 nan 0.000 0.505 152 A N -0.107 122.730 122.820 0.029 0.000 2.275 152 A HA 0.536 4.858 4.320 0.002 0.000 0.212 152 A C 1.201 178.805 177.584 0.032 0.000 1.201 152 A CA 0.220 52.276 52.037 0.033 0.000 0.843 152 A CB -0.073 18.954 19.000 0.046 0.000 0.873 152 A HN 0.200 nan 8.150 nan 0.000 0.492 153 A N 0.000 122.839 122.820 0.032 0.000 2.254 153 A HA 0.000 4.321 4.320 0.002 0.000 0.244 153 A CA 0.000 52.055 52.037 0.030 0.000 0.836 153 A CB 0.000 19.020 19.000 0.034 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486