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 3ms1_1_L DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 0.962 122.185 121.223 -0.000 0.000 2.332 6 L HA 0.741 5.081 4.340 0.000 0.000 0.269 6 L C 1.520 178.390 176.870 -0.000 0.000 1.016 6 L CA -1.001 53.839 54.840 -0.000 0.000 0.809 6 L CB 1.377 43.435 42.059 -0.000 0.000 1.280 6 L HN 0.313 nan 8.230 nan 0.000 0.447 7 R N 0.718 121.217 120.500 -0.000 0.000 2.117 7 R HA 0.053 4.393 4.340 0.000 0.000 0.243 7 R C -1.643 174.657 176.300 -0.000 0.000 1.143 7 R CA 0.952 57.051 56.100 -0.000 0.000 0.968 7 R CB -1.801 28.499 30.300 -0.000 0.000 0.863 7 R HN 0.605 nan 8.270 nan 0.000 0.444 8 P HA 0.103 nan 4.420 nan 0.000 0.268 8 P C -0.848 176.452 177.300 -0.000 0.000 1.205 8 P CA 0.400 63.500 63.100 -0.000 0.000 0.771 8 P CB 0.380 32.080 31.700 -0.000 0.000 0.858 9 N N 1.511 120.211 118.700 -0.000 0.000 2.780 9 N HA -0.101 4.639 4.740 0.000 0.000 0.247 9 N C -1.733 173.777 175.510 0.000 0.000 1.076 9 N CA 0.595 53.645 53.050 -0.000 0.000 0.688 9 N CB -1.002 37.485 38.487 -0.000 0.000 0.957 9 N HN 0.378 nan 8.380 nan 0.000 0.551 10 P HA 0.284 nan 4.420 nan 0.000 0.298 10 P C 0.914 178.214 177.300 0.000 0.000 1.310 10 P CA 0.366 63.466 63.100 0.000 0.000 0.991 10 P CB 0.226 31.926 31.700 0.000 0.000 1.512 11 G N 1.455 110.255 108.800 0.000 0.000 2.855 11 G HA2 0.226 4.186 3.960 0.000 0.000 0.248 11 G HA3 0.226 4.186 3.960 0.000 0.000 0.248 11 G C 0.247 175.147 174.900 0.001 0.000 1.243 11 G CA 0.151 45.252 45.100 0.000 0.000 0.881 11 G HN 0.393 nan 8.290 nan 0.000 0.598 12 A N -0.235 122.585 122.820 0.001 0.000 2.584 12 A HA 0.111 4.431 4.320 0.000 0.000 0.239 12 A C 1.226 178.810 177.584 0.001 0.000 1.043 12 A CA 0.568 52.605 52.037 0.001 0.000 0.756 12 A CB -0.293 18.708 19.000 0.001 0.000 0.963 12 A HN 0.931 nan 8.150 nan 0.000 0.511 13 N N 1.572 120.273 118.700 0.001 0.000 3.115 13 N HA 0.159 4.899 4.740 0.000 0.000 0.305 13 N C -0.607 174.904 175.510 0.002 0.000 1.305 13 N CA -0.102 52.949 53.050 0.001 0.000 1.154 13 N CB -0.330 38.158 38.487 0.001 0.000 1.454 13 N HN 0.636 nan 8.380 nan 0.000 0.551 14 K N -0.052 120.349 120.400 0.002 0.000 4.361 14 K HA -0.222 4.098 4.320 0.000 0.000 0.294 14 K C 0.161 176.763 176.600 0.002 0.000 0.970 14 K CA 0.173 56.461 56.287 0.002 0.000 0.913 14 K CB -0.628 31.873 32.500 0.002 0.000 1.583 14 K HN 0.647 nan 8.250 nan 0.000 0.438 15 R N -0.815 119.686 120.500 0.002 0.000 1.980 15 R HA 0.030 4.370 4.340 0.000 0.000 0.055 15 R C 1.306 177.608 176.300 0.003 0.000 0.677 15 R CA 0.119 56.221 56.100 0.003 0.000 2.160 15 R CB -0.346 29.956 30.300 0.003 0.000 0.954 15 R HN 0.196 nan 8.270 nan 0.000 0.527 16 R N 2.216 122.717 120.500 0.002 0.000 2.096 16 R HA 0.034 4.374 4.340 0.000 0.000 0.229 16 R C -0.488 175.814 176.300 0.002 0.000 1.134 16 R CA 1.878 57.979 56.100 0.002 0.000 0.917 16 R CB -0.365 29.936 30.300 0.002 0.000 0.832 16 R HN 0.179 nan 8.270 nan 0.000 0.430 17 K N 1.201 121.603 120.400 0.002 0.000 5.307 17 K HA -0.180 4.140 4.320 0.000 0.000 0.461 17 K C -0.201 176.400 176.600 0.002 0.000 1.070 17 K CA 0.500 56.789 56.287 0.002 0.000 1.173 17 K CB -0.367 32.135 32.500 0.003 0.000 1.918 17 K HN 0.335 nan 8.250 nan 0.000 0.321 18 R N 1.826 122.326 120.500 0.001 0.000 4.624 18 R HA -0.012 4.328 4.340 0.000 0.000 0.214 18 R C 0.642 176.942 176.300 0.001 0.000 2.026 18 R CA 0.256 56.356 56.100 0.001 0.000 1.676 18 R CB -0.401 29.899 30.300 0.000 0.000 1.291 18 R HN 0.354 nan 8.270 nan 0.000 0.739 19 V N -0.793 119.122 119.914 0.001 0.000 1.983 19 V HA 0.173 4.293 4.120 0.000 0.000 0.237 19 V C 0.908 177.002 176.094 0.000 0.000 1.601 19 V CA -0.553 61.748 62.300 0.002 0.000 1.566 19 V CB -0.573 31.252 31.823 0.003 0.000 1.557 19 V HN 0.259 nan 8.190 nan 0.000 0.500 20 G N 4.012 112.811 108.800 -0.001 0.000 2.442 20 G HA2 0.394 4.354 3.960 0.000 0.000 0.249 20 G HA3 0.394 4.354 3.960 0.000 0.000 0.249 20 G C 0.322 175.218 174.900 -0.006 0.000 1.263 20 G CA -0.916 44.181 45.100 -0.004 0.000 0.846 20 G HN 0.983 nan 8.290 nan 0.000 0.555 21 R N 1.373 121.866 120.500 -0.013 0.000 2.234 21 R HA 0.473 4.813 4.340 0.000 0.000 0.324 21 R C 0.136 176.423 176.300 -0.022 0.000 1.054 21 R CA -0.484 55.605 56.100 -0.018 0.000 0.912 21 R CB 1.072 31.353 30.300 -0.031 0.000 1.030 21 R HN 0.414 nan 8.270 nan 0.000 0.455 22 G N 4.180 112.971 108.800 -0.015 0.000 2.428 22 G HA2 0.308 4.268 3.960 0.000 0.000 0.320 22 G HA3 0.308 4.268 3.960 0.000 0.000 0.320 22 G C -1.826 173.063 174.900 -0.019 0.000 1.098 22 G CA -1.546 43.546 45.100 -0.014 0.000 0.984 22 G HN 0.480 nan 8.290 nan 0.000 0.444 23 P HA -0.023 nan 4.420 nan 0.000 0.214 23 P C 1.425 178.711 177.300 -0.024 0.000 1.162 23 P CA 0.818 63.893 63.100 -0.040 0.000 0.879 23 P CB 0.260 31.931 31.700 -0.049 0.000 0.786 24 G N -0.913 107.878 108.800 -0.015 0.000 2.351 24 G HA2 0.382 4.342 3.960 0.000 0.000 0.287 24 G HA3 0.382 4.342 3.960 0.000 0.000 0.287 24 G C 0.477 175.379 174.900 0.003 0.000 1.159 24 G CA 0.437 45.534 45.100 -0.006 0.000 0.929 24 G HN 0.283 nan 8.290 nan 0.000 0.435 25 S N 0.414 116.120 115.700 0.011 0.000 2.842 25 S HA 0.348 4.818 4.470 0.000 0.000 0.240 25 S C 1.481 176.104 174.600 0.037 0.000 0.987 25 S CA 0.875 59.090 58.200 0.024 0.000 1.166 25 S CB -0.012 63.209 63.200 0.034 0.000 0.942 25 S HN 2.159 nan 8.310 nan 0.000 0.403 26 G N 0.850 109.675 108.800 0.041 0.000 2.211 26 G HA2 -0.041 3.919 3.960 0.000 0.000 0.201 26 G HA3 -0.041 3.919 3.960 0.000 0.000 0.201 26 G C -0.159 174.806 174.900 0.108 0.000 0.997 26 G CA 0.270 45.403 45.100 0.055 0.000 0.652 26 G HN 1.172 nan 8.290 nan 0.000 0.500 27 H N -1.943 117.124 119.070 -0.006 0.000 3.064 27 H HA 0.534 5.090 4.556 0.000 0.000 0.352 27 H C 1.070 176.394 175.328 -0.007 0.000 1.260 27 H CA 1.287 57.332 56.048 -0.005 0.000 1.160 27 H CB 1.270 31.030 29.762 -0.004 0.000 1.879 27 H HN 1.456 nan 8.280 nan 0.000 0.544 28 G N 2.663 111.220 108.800 -0.406 0.000 4.655 28 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 28 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 28 G C -0.631 174.197 174.900 -0.120 0.000 1.403 28 G CA 0.786 45.793 45.100 -0.155 0.000 0.931 28 G HN 0.668 nan 8.290 nan 0.000 0.654 29 K N 0.942 121.303 120.400 -0.065 0.000 2.443 29 K HA 0.785 5.105 4.320 0.000 0.000 0.252 29 K C -0.457 176.120 176.600 -0.038 0.000 0.933 29 K CA -0.022 56.230 56.287 -0.059 0.000 0.792 29 K CB 2.343 34.809 32.500 -0.057 0.000 1.185 29 K HN 0.467 nan 8.250 nan 0.000 0.425 30 T N 0.043 114.575 114.554 -0.037 0.000 2.816 30 T HA 0.668 5.019 4.350 0.000 0.000 0.299 30 T C 0.173 174.864 174.700 -0.015 0.000 1.230 30 T CA -0.226 61.862 62.100 -0.020 0.000 1.007 30 T CB 1.683 70.539 68.868 -0.020 0.000 1.289 30 T HN 0.588 nan 8.240 nan 0.000 0.508 31 A N 0.777 123.593 122.820 -0.007 0.000 4.920 31 A HA -0.283 4.037 4.320 0.000 0.000 0.357 31 A C 1.460 179.042 177.584 -0.004 0.000 1.642 31 A CA 2.695 54.730 52.037 -0.004 0.000 0.716 31 A CB -2.602 16.397 19.000 -0.003 0.000 1.508 31 A HN 1.400 nan 8.150 nan 0.000 0.443 32 T N 0.465 115.017 114.554 -0.004 0.000 2.652 32 T HA 0.403 4.753 4.350 0.000 0.000 0.345 32 T C 0.973 175.667 174.700 -0.009 0.000 1.051 32 T CA 0.728 62.828 62.100 -0.001 0.000 1.021 32 T CB 0.028 68.901 68.868 0.007 0.000 1.141 32 T HN 0.691 nan 8.240 nan 0.000 0.518 33 R N -0.493 120.002 120.500 -0.008 0.000 2.811 33 R HA 0.369 4.709 4.340 0.000 0.000 0.237 33 R C 2.137 178.394 176.300 -0.072 0.000 1.231 33 R CA -0.173 55.908 56.100 -0.031 0.000 1.070 33 R CB -0.831 29.458 30.300 -0.018 0.000 1.126 33 R HN 0.795 nan 8.270 nan 0.000 0.540 34 G N 0.252 108.957 108.800 -0.157 0.000 2.446 34 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 34 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 34 G C -0.035 174.704 174.900 -0.268 0.000 1.168 34 G CA 1.245 46.175 45.100 -0.284 0.000 0.771 34 G HN 0.720 nan 8.290 nan 0.000 0.551 35 H N -3.539 115.527 119.070 -0.007 0.000 3.026 35 H HA 0.794 5.350 4.556 -0.000 0.000 0.352 35 H C -0.197 175.128 175.328 -0.005 0.000 1.090 35 H CA -1.055 54.988 56.048 -0.007 0.000 1.268 35 H CB 1.542 31.300 29.762 -0.007 0.000 1.816 35 H HN 0.196 nan 8.280 nan 0.000 0.518 36 K N 1.029 121.516 120.400 0.145 0.000 2.958 36 K HA 0.327 4.647 4.320 0.000 0.000 0.299 36 K C 1.042 177.668 176.600 0.045 0.000 2.901 36 K CA 0.419 56.756 56.287 0.084 0.000 1.550 36 K CB -0.485 32.056 32.500 0.068 0.000 3.146 36 K HN 0.943 nan 8.250 nan 0.000 0.326 37 G N 1.635 110.454 108.800 0.033 0.000 2.322 37 G HA2 -0.422 3.538 3.960 0.000 0.000 0.264 37 G HA3 -0.422 3.538 3.960 0.000 0.000 0.264 37 G C 0.448 175.356 174.900 0.015 0.000 0.992 37 G CA 1.833 46.945 45.100 0.020 0.000 0.624 37 G HN 0.623 nan 8.290 nan 0.000 0.543 38 Q N -1.684 118.125 119.800 0.016 0.000 3.074 38 Q HA 0.833 5.173 4.340 0.000 0.000 0.231 38 Q C 0.562 176.568 176.000 0.011 0.000 1.167 38 Q CA -0.183 55.627 55.803 0.011 0.000 0.313 38 Q CB 0.604 29.347 28.738 0.008 0.000 5.795 38 Q HN 0.154 nan 8.270 nan 0.000 0.323 39 K N -1.112 119.295 120.400 0.011 0.000 2.580 39 K HA 0.204 4.524 4.320 0.000 0.000 0.288 39 K C -0.948 175.659 176.600 0.011 0.000 1.041 39 K CA -0.009 56.284 56.287 0.011 0.000 0.855 39 K CB 1.422 33.927 32.500 0.008 0.000 1.543 39 K HN 0.557 nan 8.250 nan 0.000 0.388 40 S N 0.704 116.411 115.700 0.012 0.000 3.533 40 S HA -0.192 4.278 4.470 0.000 0.000 0.347 40 S C -0.860 173.750 174.600 0.016 0.000 1.101 40 S CA 1.310 59.518 58.200 0.013 0.000 1.009 40 S CB -0.725 62.482 63.200 0.012 0.000 0.916 40 S HN 0.352 nan 8.310 nan 0.000 0.496 41 R N 0.692 121.203 120.500 0.018 0.000 2.545 41 R HA 0.504 4.844 4.340 0.000 0.000 0.289 41 R C 0.365 176.679 176.300 0.022 0.000 1.327 41 R CA 0.173 56.288 56.100 0.024 0.000 1.040 41 R CB 0.677 30.996 30.300 0.032 0.000 1.176 41 R HN 0.477 nan 8.270 nan 0.000 0.518 42 S N -1.461 114.250 115.700 0.019 0.000 2.284 42 S HA 0.116 4.586 4.470 0.000 0.000 0.213 42 S C 0.860 175.467 174.600 0.012 0.000 0.861 42 S CA 0.104 58.313 58.200 0.015 0.000 1.663 42 S CB 0.516 63.723 63.200 0.012 0.000 1.253 42 S HN 0.564 nan 8.310 nan 0.000 0.584 43 G N 0.550 109.357 108.800 0.013 0.000 3.083 43 G HA2 0.568 4.528 3.960 0.000 0.000 0.210 43 G HA3 0.568 4.528 3.960 0.000 0.000 0.210 43 G C 0.323 175.229 174.900 0.010 0.000 1.571 43 G CA 0.381 45.487 45.100 0.009 0.000 0.727 43 G HN 1.456 nan 8.290 nan 0.000 0.988 44 G N 0.089 108.896 108.800 0.012 0.000 1.959 44 G HA2 0.451 4.411 3.960 0.000 0.000 0.289 44 G HA3 0.451 4.411 3.960 0.000 0.000 0.289 44 G C -1.137 173.771 174.900 0.014 0.000 1.705 44 G CA -0.504 44.603 45.100 0.012 0.000 0.913 44 G HN 0.612 nan 8.290 nan 0.000 0.686 45 L N 1.828 123.061 121.223 0.018 0.000 2.452 45 L HA 0.405 4.745 4.340 0.000 0.000 0.267 45 L C 1.920 178.805 176.870 0.026 0.000 1.188 45 L CA -0.574 54.279 54.840 0.022 0.000 0.821 45 L CB 0.820 42.893 42.059 0.022 0.000 1.102 45 L HN 0.708 nan 8.230 nan 0.000 0.470 46 K N 2.269 122.694 120.400 0.041 0.000 2.269 46 K HA -0.280 4.040 4.320 0.000 0.000 0.230 46 K C 1.070 177.692 176.600 0.036 0.000 0.812 46 K CA 2.639 58.959 56.287 0.055 0.000 0.996 46 K CB -0.323 32.249 32.500 0.119 0.000 0.541 46 K HN 0.868 nan 8.250 nan 0.000 0.801 47 D N -1.793 118.652 120.400 0.075 0.000 2.584 47 D HA 0.082 4.722 4.640 0.000 0.000 0.254 47 D C -1.267 175.059 176.300 0.043 0.000 1.085 47 D CA 0.515 54.545 54.000 0.049 0.000 0.971 47 D CB -0.408 40.459 40.800 0.110 0.000 1.103 47 D HN 0.390 nan 8.370 nan 0.000 0.453 48 P HA 0.178 nan 4.420 nan 0.000 0.282 48 P C 0.941 178.292 177.300 0.084 0.000 1.373 48 P CA 0.072 63.226 63.100 0.090 0.000 1.001 48 P CB 0.399 32.134 31.700 0.058 0.000 1.489 49 R N 2.158 122.696 120.500 0.063 0.000 2.133 49 R HA -0.188 4.152 4.340 0.000 0.000 0.245 49 R C 1.950 178.287 176.300 0.061 0.000 1.137 49 R CA 1.738 57.868 56.100 0.049 0.000 0.947 49 R CB -0.866 29.456 30.300 0.037 0.000 0.865 49 R HN 0.110 nan 8.270 nan 0.000 0.437 50 R N -0.916 119.643 120.500 0.098 0.000 2.344 50 R HA 0.096 4.436 4.340 0.000 0.000 0.209 50 R C 0.959 177.354 176.300 0.158 0.000 0.886 50 R CA 0.172 56.336 56.100 0.107 0.000 1.040 50 R CB -0.122 30.242 30.300 0.107 0.000 1.114 50 R HN 0.308 nan 8.270 nan 0.000 0.547 51 F N 1.792 121.740 119.950 -0.003 0.000 2.414 51 F HA 0.326 4.853 4.527 -0.000 0.000 0.255 51 F C 0.660 176.459 175.800 -0.003 0.000 1.032 51 F CA 0.127 58.125 58.000 -0.002 0.000 1.049 51 F CB -0.317 38.682 39.000 -0.002 0.000 1.140 51 F HN -0.058 nan 8.300 nan 0.000 0.643 52 E N -0.357 119.930 120.200 0.146 0.000 2.422 52 E HA 0.373 4.723 4.350 0.000 0.000 0.260 52 E C 0.540 177.109 176.600 -0.052 0.000 1.108 52 E CA 1.019 57.431 56.400 0.021 0.000 0.943 52 E CB 0.797 30.576 29.700 0.131 0.000 0.961 52 E HN 0.566 nan 8.360 nan 0.000 0.443 53 G N 0.404 109.163 108.800 -0.069 0.000 4.242 53 G HA2 0.239 4.199 3.960 0.000 0.000 0.159 53 G HA3 0.239 4.199 3.960 0.000 0.000 0.159 53 G C 0.840 175.709 174.900 -0.052 0.000 0.921 53 G CA 0.434 45.501 45.100 -0.056 0.000 0.910 53 G HN 1.170 nan 8.290 nan 0.000 0.419 54 G N 0.467 109.222 108.800 -0.074 0.000 2.308 54 G HA2 -0.227 3.733 3.960 0.000 0.000 0.221 54 G HA3 -0.227 3.733 3.960 0.000 0.000 0.221 54 G C 0.797 175.656 174.900 -0.069 0.000 1.032 54 G CA 1.202 46.270 45.100 -0.055 0.000 0.623 54 G HN 1.113 nan 8.290 nan 0.000 0.506 55 R N 1.035 121.489 120.500 -0.076 0.000 2.517 55 R HA 0.633 4.973 4.340 0.000 0.000 0.250 55 R C 0.135 176.373 176.300 -0.102 0.000 1.213 55 R CA 0.344 56.401 56.100 -0.072 0.000 1.146 55 R CB 0.122 30.387 30.300 -0.057 0.000 1.279 55 R HN 0.209 nan 8.270 nan 0.000 0.597 56 S N 1.434 117.084 115.700 -0.083 0.000 2.507 56 S HA -0.044 4.426 4.470 0.000 0.000 0.299 56 S C 0.424 174.959 174.600 -0.108 0.000 1.214 56 S CA 0.187 58.331 58.200 -0.093 0.000 1.137 56 S CB 0.132 63.295 63.200 -0.061 0.000 1.009 56 S HN 0.614 nan 8.310 nan 0.000 0.512 57 T N 2.044 116.499 114.554 -0.164 0.000 2.788 57 T HA -0.080 4.270 4.350 0.000 0.000 0.333 57 T C 1.703 176.348 174.700 -0.091 0.000 1.090 57 T CA 0.600 62.605 62.100 -0.160 0.000 1.094 57 T CB 0.384 69.105 68.868 -0.245 0.000 0.999 57 T HN 0.649 nan 8.240 nan 0.000 0.549 58 T N 2.248 116.762 114.554 -0.066 0.000 3.093 58 T HA -0.090 4.260 4.350 0.000 0.000 0.270 58 T C 1.602 176.283 174.700 -0.031 0.000 1.170 58 T CA 0.884 62.961 62.100 -0.039 0.000 1.072 58 T CB -0.824 68.029 68.868 -0.025 0.000 0.863 58 T HN 0.509 nan 8.240 nan 0.000 0.562 59 L N 0.671 121.870 121.223 -0.040 0.000 2.814 59 L HA 0.175 4.515 4.340 0.000 0.000 0.248 59 L C 1.759 178.617 176.870 -0.021 0.000 1.169 59 L CA 1.080 55.906 54.840 -0.024 0.000 0.872 59 L CB -0.709 41.332 42.059 -0.030 0.000 1.029 59 L HN 0.427 nan 8.230 nan 0.000 0.452 60 M N -0.976 118.610 119.600 -0.025 0.000 2.374 60 M HA -0.109 4.371 4.480 0.000 0.000 0.264 60 M C 1.047 177.340 176.300 -0.012 0.000 1.067 60 M CA 0.563 55.852 55.300 -0.020 0.000 1.103 60 M CB -0.224 32.363 32.600 -0.021 0.000 1.402 60 M HN 0.242 nan 8.290 nan 0.000 0.444 61 R N 1.629 122.124 120.500 -0.009 0.000 3.073 61 R HA 0.330 4.670 4.340 0.000 0.000 0.290 61 R C -0.184 176.114 176.300 -0.002 0.000 1.130 61 R CA 0.186 56.283 56.100 -0.004 0.000 1.186 61 R CB -0.288 30.011 30.300 -0.002 0.000 1.166 61 R HN 0.104 nan 8.270 nan 0.000 0.563 62 L N -3.268 117.955 121.223 -0.000 0.000 2.469 62 L HA 0.666 5.006 4.340 0.000 0.000 0.256 62 L C -2.572 174.300 176.870 0.003 0.000 1.006 62 L CA -2.139 52.702 54.840 0.001 0.000 0.832 62 L CB 0.577 42.635 42.059 -0.000 0.000 1.421 62 L HN 0.607 nan 8.230 nan 0.000 0.410 63 P HA 0.454 nan 4.420 nan 0.000 0.294 63 P C 0.019 177.321 177.300 0.003 0.000 1.389 63 P CA -0.457 62.645 63.100 0.004 0.000 0.875 63 P CB 2.113 33.816 31.700 0.005 0.000 1.018 64 K N 2.342 122.744 120.400 0.003 0.000 2.262 64 K HA 0.045 4.365 4.320 0.000 0.000 0.200 64 K C 0.372 176.974 176.600 0.003 0.000 1.049 64 K CA -0.072 56.217 56.287 0.002 0.000 0.979 64 K CB 0.186 32.688 32.500 0.002 0.000 0.773 64 K HN 0.124 nan 8.250 nan 0.000 0.474 65 R N 1.728 122.230 120.500 0.003 0.000 2.770 65 R HA -0.025 4.315 4.340 0.000 0.000 0.361 65 R C 0.285 176.587 176.300 0.003 0.000 0.860 65 R CA 0.435 56.537 56.100 0.003 0.000 1.071 65 R CB -0.105 30.198 30.300 0.004 0.000 0.907 65 R HN 0.322 nan 8.270 nan 0.000 0.403 66 G N 1.810 110.611 108.800 0.003 0.000 2.616 66 G HA2 0.297 4.257 3.960 0.000 0.000 0.268 66 G HA3 0.297 4.257 3.960 0.000 0.000 0.268 66 G C 0.135 175.036 174.900 0.002 0.000 1.213 66 G CA -0.604 44.498 45.100 0.002 0.000 0.926 66 G HN 0.635 nan 8.290 nan 0.000 0.523 67 M N -1.292 118.309 119.600 0.001 0.000 2.811 67 M HA -0.268 4.212 4.480 0.000 0.000 0.183 67 M C 1.837 178.138 176.300 0.000 0.000 0.618 67 M CA 1.425 56.725 55.300 0.001 0.000 0.633 67 M CB -1.871 30.729 32.600 0.001 0.000 2.305 67 M HN 0.896 nan 8.290 nan 0.000 0.472 68 Q N -0.860 118.941 119.800 0.001 0.000 2.368 68 Q HA 0.241 4.581 4.340 0.000 0.000 0.210 68 Q C 1.023 177.024 176.000 0.001 0.000 0.982 68 Q CA 1.184 56.988 55.803 0.002 0.000 0.884 68 Q CB 0.147 28.887 28.738 0.003 0.000 0.933 68 Q HN 0.743 nan 8.270 nan 0.000 0.460 69 G N -0.808 107.992 108.800 -0.000 0.000 2.547 69 G HA2 0.452 4.412 3.960 0.000 0.000 0.291 69 G HA3 0.452 4.412 3.960 0.000 0.000 0.291 69 G C -2.153 172.746 174.900 -0.002 0.000 1.471 69 G CA -0.717 44.382 45.100 -0.001 0.000 0.798 69 G HN 0.076 nan 8.290 nan 0.000 0.504 70 Q N -0.623 119.175 119.800 -0.003 0.000 2.545 70 Q HA 0.477 4.817 4.340 0.000 0.000 0.273 70 Q C 0.433 176.430 176.000 -0.004 0.000 0.975 70 Q CA -0.574 55.227 55.803 -0.003 0.000 0.876 70 Q CB 1.945 30.680 28.738 -0.004 0.000 1.472 70 Q HN 0.526 nan 8.270 nan 0.000 0.389 71 V N 3.007 122.919 119.914 -0.004 0.000 2.220 71 V HA -0.151 3.969 4.120 0.000 0.000 0.246 71 V C -1.032 175.059 176.094 -0.006 0.000 1.049 71 V CA 2.274 64.572 62.300 -0.004 0.000 1.003 71 V CB -1.098 30.723 31.823 -0.003 0.000 0.634 71 V HN 0.823 nan 8.190 nan 0.000 0.444 72 P HA 0.114 nan 4.420 nan 0.000 0.231 72 P C 0.772 178.066 177.300 -0.010 0.000 1.158 72 P CA 1.531 64.626 63.100 -0.008 0.000 0.763 72 P CB -0.275 31.420 31.700 -0.008 0.000 0.805 73 G N -0.451 108.343 108.800 -0.009 0.000 2.601 73 G HA2 -0.187 3.773 3.960 0.000 0.000 0.224 73 G HA3 -0.187 3.773 3.960 0.000 0.000 0.224 73 G C -0.794 174.098 174.900 -0.013 0.000 1.171 73 G CA -0.319 44.775 45.100 -0.011 0.000 1.009 73 G HN 0.373 nan 8.290 nan 0.000 0.589 74 E N 0.646 120.835 120.200 -0.017 0.000 2.231 74 E HA 0.580 4.930 4.350 0.000 0.000 0.277 74 E C 0.428 177.012 176.600 -0.026 0.000 0.999 74 E CA -0.692 55.696 56.400 -0.021 0.000 0.827 74 E CB 0.779 30.465 29.700 -0.024 0.000 1.101 74 E HN 0.816 nan 8.360 nan 0.000 0.393 75 I N 1.298 121.851 120.570 -0.027 0.000 2.519 75 I HA 0.356 4.526 4.170 0.000 0.000 0.287 75 I C 0.095 176.182 176.117 -0.050 0.000 1.047 75 I CA -0.811 60.469 61.300 -0.032 0.000 1.381 75 I CB 0.660 38.645 38.000 -0.024 0.000 1.417 75 I HN 0.245 nan 8.210 nan 0.000 0.540 76 K N 6.034 126.397 120.400 -0.063 0.000 2.250 76 K HA 0.377 4.697 4.320 0.000 0.000 0.285 76 K C -0.505 176.022 176.600 -0.122 0.000 1.097 76 K CA -0.208 56.018 56.287 -0.102 0.000 0.913 76 K CB 0.169 32.605 32.500 -0.107 0.000 1.179 76 K HN 0.855 nan 8.250 nan 0.000 0.462 77 R N 2.998 123.417 120.500 -0.134 0.000 2.807 77 R HA 0.636 4.976 4.340 0.000 0.000 0.276 77 R C -2.372 173.811 176.300 -0.194 0.000 0.979 77 R CA -2.145 53.882 56.100 -0.123 0.000 0.928 77 R CB 0.201 30.474 30.300 -0.046 0.000 1.191 77 R HN 0.242 nan 8.270 nan 0.000 0.471 78 P HA 0.073 nan 4.420 nan 0.000 0.269 78 P C -0.983 176.262 177.300 -0.092 0.000 1.217 78 P CA -0.353 62.640 63.100 -0.177 0.000 0.783 78 P CB 0.482 32.155 31.700 -0.044 0.000 0.898 79 R N 1.584 122.034 120.500 -0.084 0.000 2.412 79 R HA 0.302 4.642 4.340 0.000 0.000 0.304 79 R C -0.894 175.356 176.300 -0.084 0.000 1.066 79 R CA -0.479 55.603 56.100 -0.030 0.000 0.923 79 R CB 0.535 30.829 30.300 -0.010 0.000 1.156 79 R HN 0.478 nan 8.270 nan 0.000 0.513 80 Y N 1.583 121.892 120.300 0.014 0.000 2.402 80 Y HA 0.061 4.611 4.550 -0.000 0.000 0.333 80 Y C 0.749 176.643 175.900 -0.010 0.000 1.076 80 Y CA -0.097 57.997 58.100 -0.009 0.000 1.299 80 Y CB 0.943 39.403 38.460 -0.001 0.000 1.197 80 Y HN 0.357 nan 8.280 nan 0.000 0.517 81 Q N 2.702 122.563 119.800 0.101 0.000 2.322 81 Q HA 0.397 4.737 4.340 0.000 0.000 0.256 81 Q C -0.025 176.014 176.000 0.065 0.000 0.960 81 Q CA -0.410 55.431 55.803 0.063 0.000 0.934 81 Q CB 1.151 29.905 28.738 0.026 0.000 1.200 81 Q HN 0.830 nan 8.270 nan 0.000 0.435 82 G N 3.252 112.084 108.800 0.052 0.000 2.439 82 G HA2 0.359 4.319 3.960 0.000 0.000 0.298 82 G HA3 0.359 4.319 3.960 0.000 0.000 0.298 82 G C -1.018 173.896 174.900 0.023 0.000 1.044 82 G CA -0.295 44.825 45.100 0.033 0.000 1.168 82 G HN 0.556 nan 8.290 nan 0.000 0.433 83 V N 4.436 124.359 119.914 0.015 0.000 2.357 83 V HA 0.404 4.524 4.120 0.000 0.000 0.284 83 V C -0.366 175.732 176.094 0.006 0.000 1.018 83 V CA -1.427 60.883 62.300 0.016 0.000 0.841 83 V CB 1.355 33.191 31.823 0.021 0.000 0.991 83 V HN 0.600 nan 8.190 nan 0.000 0.437 84 N N 4.634 123.340 118.700 0.011 0.000 2.520 84 N HA 0.197 4.937 4.740 0.000 0.000 0.273 84 N C 1.092 176.602 175.510 -0.001 0.000 1.155 84 N CA -0.096 52.958 53.050 0.006 0.000 0.967 84 N CB 1.577 40.069 38.487 0.009 0.000 1.092 84 N HN 0.882 nan 8.380 nan 0.000 0.457 85 L N 2.589 123.807 121.223 -0.008 0.000 2.549 85 L HA -0.019 4.321 4.340 0.000 0.000 0.229 85 L C 1.859 178.709 176.870 -0.034 0.000 1.158 85 L CA 0.786 55.612 54.840 -0.024 0.000 0.842 85 L CB -0.282 41.769 42.059 -0.014 0.000 0.952 85 L HN 0.494 nan 8.230 nan 0.000 0.452 86 K N -0.111 120.280 120.400 -0.017 0.000 2.026 86 K HA -0.149 4.171 4.320 0.000 0.000 0.208 86 K C 1.140 177.731 176.600 -0.016 0.000 1.048 86 K CA 1.660 57.938 56.287 -0.015 0.000 0.929 86 K CB -0.456 32.043 32.500 -0.002 0.000 0.713 86 K HN 0.226 nan 8.250 nan 0.000 0.439 87 D N 1.089 121.489 120.400 0.001 0.000 2.183 87 D HA -0.086 4.554 4.640 0.000 0.000 0.203 87 D C 1.891 178.182 176.300 -0.014 0.000 0.969 87 D CA 0.550 54.568 54.000 0.029 0.000 0.842 87 D CB -0.159 40.680 40.800 0.065 0.000 0.957 87 D HN 0.115 nan 8.370 nan 0.000 0.484 88 L N 0.881 122.059 121.223 -0.075 0.000 2.131 88 L HA -0.066 4.274 4.340 0.000 0.000 0.210 88 L C 1.993 178.624 176.870 -0.399 0.000 1.092 88 L CA 1.444 56.145 54.840 -0.233 0.000 0.759 88 L CB -0.456 41.521 42.059 -0.136 0.000 0.903 88 L HN -0.036 nan 8.230 nan 0.000 0.435 89 A N -0.751 121.940 122.820 -0.215 0.000 2.066 89 A HA -0.138 4.182 4.320 0.000 0.000 0.218 89 A C 2.382 179.863 177.584 -0.172 0.000 1.157 89 A CA 1.089 53.016 52.037 -0.184 0.000 0.670 89 A CB -0.556 18.389 19.000 -0.092 0.000 0.804 89 A HN 0.513 nan 8.150 nan 0.000 0.453 90 R N -0.125 120.298 120.500 -0.127 0.000 2.148 90 R HA -0.148 4.192 4.340 0.000 0.000 0.230 90 R C 0.835 177.152 176.300 0.027 0.000 1.120 90 R CA 1.878 57.976 56.100 -0.002 0.000 0.902 90 R CB -0.622 29.746 30.300 0.115 0.000 0.839 90 R HN 0.519 nan 8.270 nan 0.000 0.431 91 F N 0.021 119.975 119.950 0.006 0.000 2.378 91 F HA 0.483 5.010 4.527 -0.000 0.000 0.319 91 F C -0.288 175.516 175.800 0.007 0.000 1.155 91 F CA -0.968 57.036 58.000 0.006 0.000 1.157 91 F CB 0.538 39.541 39.000 0.005 0.000 1.252 91 F HN 0.019 nan 8.300 nan 0.000 0.550 92 E N -0.074 120.189 120.200 0.105 0.000 2.331 92 E HA 0.548 4.898 4.350 0.000 0.000 0.275 92 E C -0.316 176.338 176.600 0.091 0.000 0.895 92 E CA -0.195 56.205 56.400 -0.001 0.000 0.753 92 E CB 1.867 31.558 29.700 -0.016 0.000 1.216 92 E HN 0.985 nan 8.360 nan 0.000 0.434 93 G N 3.549 112.383 108.800 0.057 0.000 2.123 93 G HA2 -0.030 3.930 3.960 0.000 0.000 0.100 93 G HA3 -0.030 3.930 3.960 0.000 0.000 0.100 93 G C -0.851 174.082 174.900 0.055 0.000 1.023 93 G CA 0.024 45.167 45.100 0.071 0.000 1.101 93 G HN 0.395 nan 8.290 nan 0.000 0.331 94 E N 0.885 121.134 120.200 0.083 0.000 2.649 94 E HA 0.448 4.798 4.350 0.000 0.000 0.310 94 E C -0.392 176.265 176.600 0.096 0.000 1.036 94 E CA -0.572 55.866 56.400 0.064 0.000 0.772 94 E CB 1.502 31.230 29.700 0.048 0.000 1.513 94 E HN 0.755 nan 8.360 nan 0.000 0.384 95 V N 1.674 121.643 119.914 0.093 0.000 2.572 95 V HA 0.653 4.773 4.120 0.000 0.000 0.291 95 V C 0.133 176.280 176.094 0.089 0.000 1.039 95 V CA 0.380 62.762 62.300 0.137 0.000 1.055 95 V CB 0.673 32.541 31.823 0.075 0.000 0.969 95 V HN 0.635 nan 8.190 nan 0.000 0.482 96 T N 1.201 115.811 114.554 0.094 0.000 2.816 96 T HA 0.598 4.948 4.350 0.000 0.000 0.299 96 T C -2.338 172.391 174.700 0.048 0.000 1.230 96 T CA -1.556 60.572 62.100 0.046 0.000 1.007 96 T CB 1.794 70.679 68.868 0.028 0.000 1.289 96 T HN 0.320 nan 8.240 nan 0.000 0.508 97 P HA -0.100 nan 4.420 nan 0.000 0.217 97 P C 1.393 178.711 177.300 0.031 0.000 1.148 97 P CA 1.205 64.334 63.100 0.047 0.000 0.828 97 P CB 0.145 31.891 31.700 0.076 0.000 0.783 98 E N -0.373 119.839 120.200 0.020 0.000 2.058 98 E HA -0.187 4.163 4.350 0.000 0.000 0.194 98 E C 1.705 178.305 176.600 0.000 0.000 0.997 98 E CA 1.391 57.795 56.400 0.007 0.000 0.801 98 E CB -1.081 28.622 29.700 0.004 0.000 0.746 98 E HN 0.026 nan 8.360 nan 0.000 0.450 99 L N 0.009 121.239 121.223 0.012 0.000 2.109 99 L HA -0.100 4.240 4.340 0.000 0.000 0.207 99 L C 2.258 179.104 176.870 -0.039 0.000 1.086 99 L CA 1.001 55.828 54.840 -0.021 0.000 0.760 99 L CB -0.675 41.398 42.059 0.024 0.000 0.910 99 L HN 0.258 nan 8.230 nan 0.000 0.437 100 L N -1.155 120.087 121.223 0.032 0.000 2.027 100 L HA -0.130 4.210 4.340 0.000 0.000 0.206 100 L C 2.637 179.509 176.870 0.004 0.000 1.074 100 L CA 1.471 56.337 54.840 0.042 0.000 0.745 100 L CB -1.177 40.931 42.059 0.081 0.000 0.898 100 L HN 0.173 nan 8.230 nan 0.000 0.433 101 V N 0.041 119.956 119.914 0.002 0.000 2.515 101 V HA -0.228 3.892 4.120 0.000 0.000 0.250 101 V C 2.800 178.880 176.094 -0.022 0.000 1.058 101 V CA 1.528 63.824 62.300 -0.007 0.000 1.064 101 V CB -0.274 31.545 31.823 -0.006 0.000 0.675 101 V HN 0.436 nan 8.190 nan 0.000 0.461 102 R N 0.279 120.758 120.500 -0.034 0.000 2.148 102 R HA 0.135 4.475 4.340 0.000 0.000 0.227 102 R C 0.463 176.724 176.300 -0.065 0.000 1.103 102 R CA 1.187 57.259 56.100 -0.047 0.000 0.983 102 R CB -0.043 30.224 30.300 -0.055 0.000 0.874 102 R HN 0.557 nan 8.270 nan 0.000 0.451 103 A N -1.284 121.487 122.820 -0.083 0.000 2.411 103 A HA 0.502 4.822 4.320 0.000 0.000 0.303 103 A C -0.268 177.255 177.584 -0.101 0.000 1.038 103 A CA -0.325 51.654 52.037 -0.096 0.000 1.011 103 A CB 0.680 19.599 19.000 -0.134 0.000 1.505 103 A HN 0.381 nan 8.150 nan 0.000 0.380 104 G N 0.386 109.161 108.800 -0.042 0.000 2.229 104 G HA2 0.506 4.466 3.960 0.000 0.000 0.089 104 G HA3 0.506 4.466 3.960 0.000 0.000 0.089 104 G C -0.377 174.534 174.900 0.019 0.000 0.832 104 G CA 0.834 45.934 45.100 0.000 0.000 1.234 104 G HN 1.832 nan 8.290 nan 0.000 0.466 105 L N -0.835 120.405 121.223 0.029 0.000 3.695 105 L HA 0.605 4.945 4.340 0.000 0.000 0.349 105 L C 0.977 177.861 176.870 0.023 0.000 1.304 105 L CA -0.197 54.659 54.840 0.028 0.000 1.078 105 L CB -0.150 41.931 42.059 0.038 0.000 1.440 105 L HN 0.387 nan 8.230 nan 0.000 0.620 106 L N 0.604 121.838 121.223 0.019 0.000 2.130 106 L HA 0.250 4.590 4.340 0.000 0.000 0.200 106 L C 0.698 177.571 176.870 0.005 0.000 1.075 106 L CA 0.946 55.794 54.840 0.013 0.000 0.768 106 L CB -0.026 42.041 42.059 0.013 0.000 0.933 106 L HN 0.577 nan 8.230 nan 0.000 0.451 107 K N 1.121 121.523 120.400 0.002 0.000 3.619 107 K HA -0.210 4.110 4.320 0.000 0.000 0.275 107 K C 0.544 177.144 176.600 -0.001 0.000 0.993 107 K CA 0.416 56.703 56.287 -0.000 0.000 0.787 107 K CB -1.059 31.443 32.500 0.002 0.000 1.431 107 K HN 0.236 nan 8.250 nan 0.000 0.451 108 K N -2.905 117.492 120.400 -0.004 0.000 3.274 108 K HA -0.203 4.117 4.320 0.000 0.000 0.305 108 K C 0.686 177.286 176.600 0.001 0.000 1.225 108 K CA 1.418 57.703 56.287 -0.002 0.000 0.904 108 K CB -1.840 30.662 32.500 0.004 0.000 1.227 108 K HN 0.748 nan 8.250 nan 0.000 0.453 109 G N 0.069 108.865 108.800 -0.007 0.000 2.562 109 G HA2 0.003 3.963 3.960 0.000 0.000 0.233 109 G HA3 0.003 3.963 3.960 0.000 0.000 0.233 109 G C 0.558 175.439 174.900 -0.032 0.000 1.266 109 G CA 0.158 45.253 45.100 -0.008 0.000 0.852 109 G HN 0.280 nan 8.290 nan 0.000 0.581 110 Y N 0.961 121.158 120.300 -0.172 0.000 2.314 110 Y HA 0.179 4.729 4.550 0.000 0.000 0.293 110 Y C 1.615 177.249 175.900 -0.443 0.000 1.129 110 Y CA 1.169 59.122 58.100 -0.245 0.000 1.201 110 Y CB 0.240 38.563 38.460 -0.229 0.000 0.999 110 Y HN 0.422 nan 8.280 nan 0.000 0.541 111 R N -0.332 119.891 120.500 -0.463 0.000 2.888 111 R HA 0.561 4.901 4.340 0.000 0.000 0.264 111 R C -2.019 174.077 176.300 -0.340 0.000 1.045 111 R CA -0.774 54.836 56.100 -0.817 0.000 0.962 111 R CB 1.619 31.274 30.300 -1.075 0.000 1.210 111 R HN 0.157 nan 8.270 nan 0.000 0.479 112 L N 0.245 121.423 121.223 -0.075 0.000 2.354 112 L HA 0.666 5.006 4.340 0.000 0.000 0.264 112 L C -1.324 175.635 176.870 0.147 0.000 1.008 112 L CA -0.581 54.339 54.840 0.133 0.000 0.819 112 L CB 1.644 43.833 42.059 0.217 0.000 1.339 112 L HN 0.581 nan 8.230 nan 0.000 0.420 113 K N 4.589 125.014 120.400 0.041 0.000 2.707 113 K HA 0.304 4.624 4.320 0.000 0.000 0.283 113 K C -1.365 175.178 176.600 -0.095 0.000 1.105 113 K CA -0.583 55.674 56.287 -0.050 0.000 1.018 113 K CB 0.838 33.370 32.500 0.053 0.000 1.315 113 K HN 0.516 nan 8.250 nan 0.000 0.495 114 I N 2.394 122.845 120.570 -0.199 0.000 2.662 114 I HA 0.658 4.828 4.170 0.000 0.000 0.291 114 I C -0.474 175.611 176.117 -0.054 0.000 1.046 114 I CA -0.310 60.925 61.300 -0.109 0.000 1.361 114 I CB 0.573 38.510 38.000 -0.104 0.000 1.429 114 I HN 0.502 nan 8.210 nan 0.000 0.558 115 L N 1.879 123.095 121.223 -0.012 0.000 3.199 115 L HA 0.955 5.295 4.340 0.000 0.000 0.300 115 L C -0.120 176.755 176.870 0.009 0.000 0.915 115 L CA -0.157 54.689 54.840 0.011 0.000 1.051 115 L CB 0.192 42.255 42.059 0.006 0.000 1.631 115 L HN 1.637 nan 8.230 nan 0.000 0.369 116 G N -0.718 108.089 108.800 0.012 0.000 2.548 116 G HA2 0.006 3.966 3.960 0.000 0.000 0.208 116 G HA3 0.006 3.966 3.960 0.000 0.000 0.208 116 G C -0.769 174.136 174.900 0.008 0.000 1.308 116 G CA -0.004 45.101 45.100 0.009 0.000 0.924 116 G HN 1.053 nan 8.290 nan 0.000 0.540 117 E N 0.123 120.327 120.200 0.006 0.000 2.373 117 E HA 0.530 4.880 4.350 0.000 0.000 0.263 117 E C 0.577 177.178 176.600 0.002 0.000 1.073 117 E CA 0.464 56.867 56.400 0.004 0.000 0.894 117 E CB 1.187 30.889 29.700 0.004 0.000 1.008 117 E HN 2.013 nan 8.360 nan 0.000 0.420 118 G N 1.155 109.955 108.800 0.000 0.000 2.334 118 G HA2 -0.052 3.908 3.960 0.000 0.000 0.566 118 G HA3 -0.052 3.908 3.960 0.000 0.000 0.566 118 G C -1.508 173.388 174.900 -0.006 0.000 1.413 118 G CA -1.000 44.097 45.100 -0.004 0.000 0.993 118 G HN 0.333 nan 8.290 nan 0.000 0.642 119 E N 0.182 120.376 120.200 -0.010 0.000 2.109 119 E HA 0.556 4.906 4.350 0.000 0.000 0.278 119 E C 0.500 177.088 176.600 -0.020 0.000 0.954 119 E CA -0.144 56.249 56.400 -0.012 0.000 0.779 119 E CB 1.600 31.294 29.700 -0.011 0.000 1.093 119 E HN 1.120 nan 8.360 nan 0.000 0.401 120 A N 3.997 126.807 122.820 -0.016 0.000 2.396 120 A HA 0.176 4.496 4.320 0.000 0.000 0.279 120 A C 0.421 177.988 177.584 -0.029 0.000 1.165 120 A CA -0.348 51.675 52.037 -0.023 0.000 0.824 120 A CB 0.071 19.067 19.000 -0.007 0.000 1.100 120 A HN 0.286 nan 8.150 nan 0.000 0.516 121 K N 2.490 122.862 120.400 -0.047 0.000 2.230 121 K HA 0.317 4.637 4.320 0.000 0.000 0.253 121 K C -2.370 174.208 176.600 -0.037 0.000 1.008 121 K CA -1.266 54.993 56.287 -0.046 0.000 0.910 121 K CB 0.188 32.646 32.500 -0.070 0.000 0.994 121 K HN 0.477 nan 8.250 nan 0.000 0.495 122 P HA 0.243 nan 4.420 nan 0.000 0.286 122 P C -1.110 176.178 177.300 -0.020 0.000 1.321 122 P CA -0.260 62.828 63.100 -0.020 0.000 0.790 122 P CB 0.045 31.737 31.700 -0.014 0.000 0.897 123 L N -0.609 120.605 121.223 -0.015 0.000 3.055 123 L HA 0.470 4.810 4.340 0.000 0.000 0.260 123 L C -1.428 175.444 176.870 0.002 0.000 0.986 123 L CA -1.285 53.549 54.840 -0.009 0.000 1.009 123 L CB 1.293 43.340 42.059 -0.020 0.000 1.508 123 L HN -0.051 nan 8.230 nan 0.000 0.407 124 K N 1.089 121.496 120.400 0.011 0.000 2.339 124 K HA 0.459 4.779 4.320 0.000 0.000 0.286 124 K C -0.789 175.836 176.600 0.041 0.000 1.050 124 K CA -0.350 55.952 56.287 0.024 0.000 0.956 124 K CB 1.888 34.401 32.500 0.021 0.000 0.990 124 K HN 0.452 nan 8.250 nan 0.000 0.475 125 V N 5.856 125.815 119.914 0.074 0.000 2.266 125 V HA 0.153 4.273 4.120 0.000 0.000 0.271 125 V C -0.638 175.552 176.094 0.160 0.000 1.032 125 V CA -0.712 61.650 62.300 0.104 0.000 0.806 125 V CB 1.063 32.963 31.823 0.128 0.000 1.052 125 V HN 0.413 nan 8.190 nan 0.000 0.449 126 V N 6.976 126.942 119.914 0.088 0.000 2.439 126 V HA 0.723 4.843 4.120 0.000 0.000 0.271 126 V C 0.706 176.792 176.094 -0.013 0.000 1.040 126 V CA 0.743 63.081 62.300 0.064 0.000 1.002 126 V CB 0.458 32.284 31.823 0.005 0.000 1.000 126 V HN 1.071 nan 8.190 nan 0.000 0.477 127 A N 2.939 125.737 122.820 -0.036 0.000 2.587 127 A HA 0.690 5.010 4.320 0.000 0.000 0.293 127 A C -0.033 177.409 177.584 -0.238 0.000 1.087 127 A CA -0.578 51.299 52.037 -0.266 0.000 0.692 127 A CB 0.956 19.558 19.000 -0.663 0.000 1.291 127 A HN 0.834 nan 8.150 nan 0.000 0.407 128 H N 0.069 119.083 119.070 -0.095 0.000 2.512 128 H HA 0.496 5.052 4.556 0.000 0.000 0.279 128 H C 0.766 176.177 175.328 0.138 0.000 0.999 128 H CA 1.660 57.738 56.048 0.051 0.000 1.283 128 H CB 0.410 30.192 29.762 0.033 0.000 1.421 128 H HN 0.917 nan 8.280 nan 0.000 0.554 129 A N -0.181 122.649 122.820 0.018 0.000 2.608 129 A HA 0.567 4.887 4.320 0.000 0.000 0.292 129 A C -1.774 175.608 177.584 -0.335 0.000 1.066 129 A CA -0.692 51.356 52.037 0.018 0.000 0.676 129 A CB 0.935 19.947 19.000 0.019 0.000 1.277 129 A HN 0.101 nan 8.150 nan 0.000 0.413 130 F N 0.507 120.469 119.950 0.020 0.000 2.578 130 F HA 0.626 5.153 4.527 0.000 0.000 0.311 130 F C 0.753 176.546 175.800 -0.011 0.000 1.094 130 F CA -0.564 57.441 58.000 0.008 0.000 0.923 130 F CB 2.521 41.525 39.000 0.006 0.000 1.230 130 F HN 0.555 nan 8.300 nan 0.000 0.450 131 S N 1.367 117.153 115.700 0.143 0.000 2.580 131 S HA 0.197 4.667 4.470 0.000 0.000 0.274 131 S C 1.170 175.822 174.600 0.088 0.000 1.329 131 S CA -0.507 57.740 58.200 0.078 0.000 1.036 131 S CB 1.052 64.278 63.200 0.042 0.000 0.919 131 S HN 0.642 nan 8.310 nan 0.000 0.515 132 K N 2.115 122.545 120.400 0.050 0.000 2.103 132 K HA -0.031 4.289 4.320 0.000 0.000 0.207 132 K C 2.274 178.891 176.600 0.030 0.000 1.048 132 K CA 1.583 57.890 56.287 0.033 0.000 0.930 132 K CB -0.628 31.882 32.500 0.017 0.000 0.716 132 K HN 0.500 nan 8.250 nan 0.000 0.444 133 S N -0.450 115.268 115.700 0.030 0.000 2.436 133 S HA 0.064 4.534 4.470 0.000 0.000 0.228 133 S C 1.901 176.522 174.600 0.036 0.000 1.014 133 S CA 0.791 59.005 58.200 0.025 0.000 0.950 133 S CB -0.127 63.084 63.200 0.018 0.000 0.784 133 S HN 0.312 nan 8.310 nan 0.000 0.504 134 A N 1.913 124.768 122.820 0.059 0.000 1.897 134 A HA 0.129 4.449 4.320 0.000 0.000 0.215 134 A C 2.104 179.750 177.584 0.105 0.000 1.181 134 A CA 1.076 53.163 52.037 0.084 0.000 0.620 134 A CB -0.827 18.239 19.000 0.109 0.000 0.821 134 A HN 0.538 nan 8.150 nan 0.000 0.443 135 L N -0.132 121.154 121.223 0.106 0.000 2.265 135 L HA -0.136 4.204 4.340 0.000 0.000 0.215 135 L C 1.958 178.832 176.870 0.005 0.000 1.117 135 L CA 1.835 56.700 54.840 0.043 0.000 0.782 135 L CB -0.792 41.255 42.059 -0.020 0.000 0.914 135 L HN 0.414 nan 8.230 nan 0.000 0.441 136 E N 0.121 120.330 120.200 0.015 0.000 2.028 136 E HA -0.160 4.190 4.350 0.000 0.000 0.190 136 E C 2.041 178.643 176.600 0.004 0.000 0.984 136 E CA 0.693 57.094 56.400 0.002 0.000 0.800 136 E CB -0.134 29.569 29.700 0.004 0.000 0.758 136 E HN 0.396 nan 8.360 nan 0.000 0.448 137 K N 1.041 121.450 120.400 0.014 0.000 2.032 137 K HA -0.141 4.179 4.320 0.000 0.000 0.209 137 K C 2.413 179.017 176.600 0.007 0.000 1.048 137 K CA 1.048 57.341 56.287 0.010 0.000 0.927 137 K CB -0.665 31.842 32.500 0.013 0.000 0.712 137 K HN 0.193 nan 8.250 nan 0.000 0.441 138 L N -0.367 120.867 121.223 0.018 0.000 2.156 138 L HA 0.087 4.427 4.340 0.000 0.000 0.208 138 L C 2.156 179.021 176.870 -0.007 0.000 1.095 138 L CA 1.555 56.404 54.840 0.014 0.000 0.770 138 L CB -0.587 41.500 42.059 0.047 0.000 0.914 138 L HN -0.100 nan 8.230 nan 0.000 0.439 139 K N 0.413 120.803 120.400 -0.017 0.000 2.283 139 K HA 0.044 4.364 4.320 0.000 0.000 0.202 139 K C 2.007 178.594 176.600 -0.021 0.000 1.048 139 K CA 0.863 57.133 56.287 -0.030 0.000 0.948 139 K CB -0.115 32.362 32.500 -0.037 0.000 0.742 139 K HN 0.522 nan 8.250 nan 0.000 0.458 140 A N 0.237 123.049 122.820 -0.013 0.000 2.119 140 A HA 0.154 4.474 4.320 0.000 0.000 0.217 140 A C 0.773 178.350 177.584 -0.012 0.000 1.153 140 A CA 1.126 53.156 52.037 -0.011 0.000 0.692 140 A CB 0.062 19.057 19.000 -0.008 0.000 0.799 140 A HN 0.248 nan 8.150 nan 0.000 0.458 141 A N -1.644 121.169 122.820 -0.012 0.000 2.778 141 A HA 0.543 4.863 4.320 0.000 0.000 0.249 141 A C 0.096 177.673 177.584 -0.012 0.000 1.317 141 A CA 0.370 52.400 52.037 -0.012 0.000 1.170 141 A CB -0.425 18.568 19.000 -0.011 0.000 1.341 141 A HN 1.897 nan 8.150 nan 0.000 0.785 142 G N -0.763 108.029 108.800 -0.014 0.000 2.321 142 G HA2 0.618 4.578 3.960 0.000 0.000 0.298 142 G HA3 0.618 4.578 3.960 0.000 0.000 0.298 142 G C -0.129 174.760 174.900 -0.018 0.000 1.385 142 G CA 0.320 45.413 45.100 -0.012 0.000 0.856 142 G HN 1.460 nan 8.290 nan 0.000 0.584 143 G N -1.126 107.665 108.800 -0.015 0.000 2.477 143 G HA2 0.618 4.578 3.960 0.000 0.000 0.304 143 G HA3 0.618 4.578 3.960 0.000 0.000 0.304 143 G C -0.051 174.825 174.900 -0.039 0.000 1.175 143 G CA -0.093 44.990 45.100 -0.028 0.000 0.907 143 G HN 0.958 nan 8.290 nan 0.000 0.509 144 E N 0.645 120.789 120.200 -0.093 0.000 2.751 144 E HA 0.344 4.694 4.350 0.000 0.000 0.219 144 E C -2.616 173.886 176.600 -0.162 0.000 1.060 144 E CA -1.725 54.554 56.400 -0.202 0.000 0.893 144 E CB 1.181 30.665 29.700 -0.360 0.000 1.300 144 E HN 0.117 nan 8.360 nan 0.000 0.433 145 P HA 0.018 nan 4.420 nan 0.000 0.275 145 P C -0.096 177.301 177.300 0.161 0.000 1.276 145 P CA -0.346 62.784 63.100 0.050 0.000 0.782 145 P CB 1.099 32.841 31.700 0.071 0.000 0.851 146 V N 4.622 124.587 119.914 0.084 0.000 3.489 146 V HA 0.116 4.236 4.120 0.000 0.000 0.297 146 V C 0.822 176.983 176.094 0.111 0.000 1.071 146 V CA -0.382 62.032 62.300 0.189 0.000 1.074 146 V CB 0.398 32.273 31.823 0.086 0.000 1.188 146 V HN 0.375 nan 8.190 nan 0.000 0.458 147 L N 2.656 123.931 121.223 0.086 0.000 2.506 147 L HA 0.320 4.660 4.340 0.000 0.000 0.199 147 L C 0.836 177.687 176.870 -0.030 0.000 1.178 147 L CA 0.106 54.899 54.840 -0.078 0.000 0.868 147 L CB -1.205 40.838 42.059 -0.027 0.000 1.451 147 L HN 0.567 nan 8.230 nan 0.000 0.526 148 L N -2.320 118.882 121.223 -0.035 0.000 2.584 148 L HA 0.417 4.757 4.340 0.000 0.000 0.153 148 L C 1.071 177.964 176.870 0.039 0.000 1.336 148 L CA 0.464 55.307 54.840 0.005 0.000 2.295 148 L CB -0.987 41.078 42.059 0.010 0.000 2.581 148 L HN 0.908 nan 8.230 nan 0.000 0.640 149 E N -1.670 118.557 120.200 0.044 0.000 1.964 149 E HA 0.295 4.645 4.350 0.000 0.000 0.242 149 E C 0.352 176.981 176.600 0.049 0.000 1.079 149 E CA 0.552 56.983 56.400 0.052 0.000 1.600 149 E CB -0.466 29.259 29.700 0.041 0.000 3.831 149 E HN 0.852 nan 8.360 nan 0.000 0.963 150 A N 0.000 122.842 122.820 0.037 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.058 52.037 0.035 0.000 0.836 150 A CB 0.000 19.015 19.000 0.026 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486