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 1vqm_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.884 175.800 0.139 0.000 0.967 10 F CA 0.000 58.076 58.000 0.126 0.000 1.383 10 F CB 0.000 39.075 39.000 0.126 0.000 1.145 11 H N 1.240 119.832 119.070 -0.797 0.000 2.486 11 H HA 0.281 4.837 4.556 -0.000 0.000 0.287 11 H C 1.647 176.848 175.328 -0.211 0.000 1.010 11 H CA 1.288 57.082 56.048 -0.424 0.000 1.324 11 H CB -0.397 28.975 29.762 -0.650 0.000 1.446 11 H HN 0.635 nan 8.280 nan 0.000 0.537 12 E N 0.699 120.380 120.200 -0.865 0.000 2.077 12 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 12 E C 1.089 177.554 176.600 -0.225 0.000 0.989 12 E CA 0.810 56.889 56.400 -0.534 0.000 0.800 12 E CB 0.180 29.574 29.700 -0.509 0.000 0.746 12 E HN 0.199 nan 8.360 nan 0.000 0.452 13 M N 0.288 119.801 119.600 -0.144 0.000 2.530 13 M HA 0.141 4.621 4.480 -0.000 0.000 0.231 13 M C 0.965 177.274 176.300 0.015 0.000 1.180 13 M CA 0.493 55.778 55.300 -0.026 0.000 0.985 13 M CB 0.311 32.929 32.600 0.030 0.000 1.623 13 M HN 0.064 nan 8.290 nan 0.000 0.475 14 R N 0.418 120.894 120.500 -0.039 0.000 2.576 14 R HA 0.135 4.475 4.340 -0.000 0.000 0.237 14 R C 0.035 176.280 176.300 -0.091 0.000 0.917 14 R CA 0.137 56.204 56.100 -0.056 0.000 1.002 14 R CB 0.752 31.081 30.300 0.049 0.000 1.428 14 R HN 0.541 nan 8.270 nan 0.000 0.603 15 E N 3.341 123.494 120.200 -0.077 0.000 2.351 15 E HA 0.188 4.538 4.350 -0.000 0.000 0.266 15 E C -2.343 174.142 176.600 -0.192 0.000 1.031 15 E CA -1.904 54.451 56.400 -0.076 0.000 0.911 15 E CB 0.242 29.934 29.700 -0.013 0.000 0.986 15 E HN -0.120 nan 8.360 nan 0.000 0.446 16 P HA -0.088 nan 4.420 nan 0.000 0.273 16 P C -0.453 176.368 177.300 -0.799 0.000 1.248 16 P CA 0.221 62.949 63.100 -0.621 0.000 0.817 16 P CB 0.393 31.590 31.700 -0.839 0.000 0.995 17 R N -1.392 118.670 120.500 -0.730 0.000 2.921 17 R HA 0.591 4.931 4.340 -0.000 0.000 0.268 17 R C -1.601 174.593 176.300 -0.176 0.000 1.008 17 R CA -0.862 55.013 56.100 -0.375 0.000 0.876 17 R CB 0.373 30.584 30.300 -0.148 0.000 1.395 17 R HN 0.178 nan 8.270 nan 0.000 0.443 18 I N 1.138 121.707 120.570 -0.001 0.000 2.382 18 I HA 0.205 4.375 4.170 -0.000 0.000 0.286 18 I C 0.839 176.948 176.117 -0.014 0.000 1.002 18 I CA -0.438 60.880 61.300 0.029 0.000 1.135 18 I CB 1.967 40.038 38.000 0.119 0.000 1.288 18 I HN 0.875 nan 8.210 nan 0.000 0.448 19 E N 7.127 127.290 120.200 -0.061 0.000 2.060 19 E HA -0.017 4.333 4.350 -0.000 0.000 0.189 19 E C -0.029 176.553 176.600 -0.029 0.000 0.974 19 E CA 0.859 57.226 56.400 -0.056 0.000 0.808 19 E CB 0.547 30.172 29.700 -0.125 0.000 0.768 19 E HN 0.656 nan 8.360 nan 0.000 0.453 20 K N -1.060 119.314 120.400 -0.044 0.000 2.578 20 K HA 0.423 4.743 4.320 -0.000 0.000 0.269 20 K C -1.569 174.992 176.600 -0.065 0.000 0.941 20 K CA -0.868 55.392 56.287 -0.045 0.000 0.847 20 K CB 2.151 34.623 32.500 -0.048 0.000 1.397 20 K HN -0.125 nan 8.250 nan 0.000 0.422 21 V N 2.237 122.108 119.914 -0.073 0.000 2.350 21 V HA 0.294 4.414 4.120 -0.000 0.000 0.285 21 V C -0.843 175.153 176.094 -0.164 0.000 1.014 21 V CA -0.771 61.471 62.300 -0.097 0.000 0.831 21 V CB 1.574 33.380 31.823 -0.030 0.000 1.000 21 V HN 0.594 nan 8.190 nan 0.000 0.433 22 V N 6.355 126.166 119.914 -0.172 0.000 2.311 22 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 22 V C 0.086 176.069 176.094 -0.185 0.000 1.022 22 V CA -0.623 61.573 62.300 -0.173 0.000 0.830 22 V CB 1.609 33.345 31.823 -0.144 0.000 1.012 22 V HN 0.704 nan 8.190 nan 0.000 0.452 23 V N 3.018 122.799 119.914 -0.221 0.000 2.481 23 V HA 0.763 4.883 4.120 -0.000 0.000 0.286 23 V C -0.354 175.710 176.094 -0.050 0.000 1.042 23 V CA -0.096 62.092 62.300 -0.187 0.000 0.928 23 V CB 1.388 33.013 31.823 -0.329 0.000 0.986 23 V HN 1.026 nan 8.190 nan 0.000 0.462 24 H N 5.180 124.163 119.070 -0.146 0.000 3.079 24 H HA 0.490 5.046 4.556 -0.000 0.000 0.356 24 H C -2.124 173.147 175.328 -0.094 0.000 1.221 24 H CA -1.203 54.776 56.048 -0.114 0.000 1.185 24 H CB 2.097 31.794 29.762 -0.109 0.000 1.882 24 H HN 0.761 nan 8.280 nan 0.000 0.543 25 M N 3.204 122.363 119.600 -0.736 0.000 2.044 25 M HA 0.285 4.765 4.480 -0.000 0.000 0.333 25 M C 0.479 176.293 176.300 -0.810 0.000 1.004 25 M CA -0.719 54.196 55.300 -0.641 0.000 0.954 25 M CB 1.732 34.153 32.600 -0.299 0.000 1.468 25 M HN 0.793 nan 8.290 nan 0.000 0.414 26 G N 4.271 112.614 108.800 -0.762 0.000 2.519 26 G HA2 0.425 4.385 3.960 -0.000 0.000 0.306 26 G HA3 0.425 4.385 3.960 -0.000 0.000 0.306 26 G C 0.412 175.196 174.900 -0.193 0.000 0.965 26 G CA -0.292 44.632 45.100 -0.294 0.000 1.291 26 G HN 0.761 nan 8.290 nan 0.000 0.450 27 I N 1.723 122.159 120.570 -0.222 0.000 4.229 27 I HA 0.396 4.566 4.170 -0.000 0.000 0.228 27 I C 1.852 177.784 176.117 -0.309 0.000 0.998 27 I CA 0.595 61.727 61.300 -0.279 0.000 1.530 27 I CB 0.203 37.986 38.000 -0.362 0.000 1.406 27 I HN 0.527 nan 8.210 nan 0.000 0.449 28 G N 0.081 108.634 108.800 -0.412 0.000 3.136 28 G HA2 0.095 4.055 3.960 -0.000 0.000 0.221 28 G HA3 0.095 4.055 3.960 -0.000 0.000 0.221 28 G C -0.293 174.466 174.900 -0.234 0.000 0.961 28 G CA -0.047 44.893 45.100 -0.266 0.000 0.983 28 G HN 0.850 nan 8.290 nan 0.000 0.648 36 N N 1.927 120.622 118.700 -0.009 0.000 2.430 36 N HA -0.069 4.670 4.740 -0.000 0.000 0.186 36 N C 1.367 176.867 175.510 -0.017 0.000 1.032 36 N CA 1.768 54.815 53.050 -0.006 0.000 0.893 36 N CB -0.444 38.049 38.487 0.009 0.000 0.957 36 N HN 0.842 nan 8.380 nan 0.000 0.442 37 A N 0.800 123.601 122.820 -0.032 0.000 2.209 37 A HA -0.043 4.277 4.320 -0.000 0.000 0.212 37 A C 2.016 179.574 177.584 -0.044 0.000 1.158 37 A CA 0.339 52.351 52.037 -0.042 0.000 0.742 37 A CB -0.392 18.567 19.000 -0.068 0.000 0.790 37 A HN 0.354 nan 8.150 nan 0.000 0.472 38 E N 0.588 120.763 120.200 -0.041 0.000 2.049 38 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 38 E C 1.134 177.716 176.600 -0.030 0.000 1.007 38 E CA 1.383 57.760 56.400 -0.039 0.000 0.809 38 E CB -0.291 29.390 29.700 -0.032 0.000 0.749 38 E HN 0.600 nan 8.360 nan 0.000 0.450 39 D N 0.918 121.305 120.400 -0.021 0.000 2.157 39 D HA -0.218 4.422 4.640 -0.000 0.000 0.191 39 D C 2.222 178.515 176.300 -0.010 0.000 1.004 39 D CA 1.754 55.746 54.000 -0.014 0.000 0.854 39 D CB -0.373 40.421 40.800 -0.009 0.000 0.936 39 D HN 0.395 nan 8.370 nan 0.000 0.446 40 I N -1.481 119.082 120.570 -0.011 0.000 2.252 40 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 40 I C 2.515 178.633 176.117 0.001 0.000 1.102 40 I CA 0.895 62.194 61.300 -0.001 0.000 1.385 40 I CB -0.583 37.416 38.000 -0.001 0.000 1.064 40 I HN -0.090 nan 8.210 nan 0.000 0.414 41 L N 1.745 122.958 121.223 -0.017 0.000 2.083 41 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 41 L C 2.717 179.569 176.870 -0.029 0.000 1.083 41 L CA 1.484 56.307 54.840 -0.028 0.000 0.752 41 L CB -0.950 41.073 42.059 -0.059 0.000 0.899 41 L HN 0.461 nan 8.230 nan 0.000 0.433 42 G N -0.827 107.958 108.800 -0.024 0.000 2.559 42 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 42 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 42 G C 1.357 176.255 174.900 -0.003 0.000 1.126 42 G CA 0.349 45.437 45.100 -0.021 0.000 0.778 42 G HN 0.453 nan 8.290 nan 0.000 0.543 43 E N -0.619 119.588 120.200 0.010 0.000 2.206 43 E HA 0.201 4.551 4.350 -0.000 0.000 0.195 43 E C 2.093 178.727 176.600 0.056 0.000 0.935 43 E CA -0.267 56.149 56.400 0.026 0.000 0.875 43 E CB 0.088 29.802 29.700 0.023 0.000 0.841 43 E HN 0.376 nan 8.360 nan 0.000 0.477 44 I N 1.844 122.461 120.570 0.079 0.000 2.830 44 I HA -0.160 4.010 4.170 -0.000 0.000 0.263 44 I C 2.064 178.333 176.117 0.254 0.000 1.230 44 I CA 1.371 62.772 61.300 0.169 0.000 1.480 44 I CB 0.127 38.255 38.000 0.213 0.000 1.095 44 I HN 0.195 nan 8.210 nan 0.000 0.455 45 T N -3.682 110.922 114.554 0.084 0.000 3.087 45 T HA 0.364 4.714 4.350 -0.000 0.000 0.237 45 T C 1.504 176.211 174.700 0.011 0.000 0.990 45 T CA 0.672 62.759 62.100 -0.022 0.000 1.160 45 T CB 0.672 69.410 68.868 -0.217 0.000 0.923 45 T HN 0.341 nan 8.240 nan 0.000 0.442 46 G N 1.412 110.212 108.800 -0.000 0.000 2.255 46 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.196 46 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.196 46 G C -0.073 174.819 174.900 -0.014 0.000 0.998 46 G CA 0.134 45.236 45.100 0.004 0.000 0.656 46 G HN 1.027 nan 8.290 nan 0.000 0.490 47 Q N 0.028 119.807 119.800 -0.035 0.000 2.451 47 Q HA 0.803 5.143 4.340 -0.000 0.000 0.281 47 Q C 0.099 176.073 176.000 -0.043 0.000 1.099 47 Q CA -1.229 54.552 55.803 -0.036 0.000 0.806 47 Q CB 1.257 29.970 28.738 -0.042 0.000 1.419 47 Q HN 0.205 nan 8.270 nan 0.000 0.427 48 M N 2.634 122.213 119.600 -0.035 0.000 2.245 48 M HA 0.140 4.620 4.480 -0.000 0.000 0.335 48 M C -1.926 174.348 176.300 -0.044 0.000 1.155 48 M CA -0.715 54.565 55.300 -0.034 0.000 1.055 48 M CB 0.158 32.742 32.600 -0.027 0.000 1.670 48 M HN 0.573 nan 8.290 nan 0.000 0.447 49 P HA 0.506 nan 4.420 nan 0.000 0.284 49 P C -1.471 175.808 177.300 -0.036 0.000 1.287 49 P CA -0.547 62.526 63.100 -0.046 0.000 0.824 49 P CB 1.253 32.924 31.700 -0.048 0.000 1.180 50 V N 0.215 120.111 119.914 -0.031 0.000 2.735 50 V HA 0.432 4.552 4.120 -0.000 0.000 0.310 50 V C 0.626 176.709 176.094 -0.018 0.000 1.061 50 V CA -1.103 61.182 62.300 -0.024 0.000 0.913 50 V CB 1.684 33.492 31.823 -0.024 0.000 1.005 50 V HN 0.458 nan 8.190 nan 0.000 0.428 51 R N 1.277 121.767 120.500 -0.018 0.000 2.734 51 R HA 0.383 4.723 4.340 -0.000 0.000 0.266 51 R C -0.137 176.158 176.300 -0.008 0.000 1.044 51 R CA 0.064 56.154 56.100 -0.016 0.000 1.128 51 R CB 0.432 30.721 30.300 -0.018 0.000 1.010 51 R HN 0.774 nan 8.270 nan 0.000 0.461 52 T N 3.231 117.783 114.554 -0.004 0.000 2.809 52 T HA 0.323 4.673 4.350 -0.000 0.000 0.284 52 T C -0.057 174.640 174.700 -0.006 0.000 0.992 52 T CA -0.693 61.410 62.100 0.005 0.000 0.957 52 T CB 1.502 70.395 68.868 0.042 0.000 0.942 52 T HN 0.249 nan 8.240 nan 0.000 0.439 53 K N 1.452 121.847 120.400 -0.009 0.000 2.132 53 K HA 0.866 5.186 4.320 -0.000 0.000 0.241 53 K C -0.105 176.489 176.600 -0.010 0.000 1.000 53 K CA -0.850 55.430 56.287 -0.012 0.000 0.911 53 K CB 1.273 33.765 32.500 -0.012 0.000 1.093 53 K HN 0.608 nan 8.250 nan 0.000 0.460 54 A N 1.026 123.840 122.820 -0.010 0.000 2.389 54 A HA 0.670 4.990 4.320 -0.000 0.000 0.293 54 A C -1.156 176.424 177.584 -0.006 0.000 1.186 54 A CA -0.715 51.318 52.037 -0.007 0.000 0.828 54 A CB 1.189 20.185 19.000 -0.006 0.000 1.369 54 A HN 0.618 nan 8.150 nan 0.000 0.446 55 K N 0.068 120.466 120.400 -0.003 0.000 2.482 55 K HA 0.688 5.008 4.320 -0.000 0.000 0.257 55 K C -1.309 175.294 176.600 0.004 0.000 0.969 55 K CA -0.869 55.417 56.287 -0.001 0.000 0.842 55 K CB 2.136 34.634 32.500 -0.003 0.000 1.359 55 K HN 0.782 nan 8.250 nan 0.000 0.441 56 R N 0.056 120.559 120.500 0.006 0.000 1.113 56 R HA -0.115 4.225 4.340 -0.000 0.000 0.421 56 R C -0.889 175.421 176.300 0.016 0.000 1.359 56 R CA 0.436 56.542 56.100 0.010 0.000 1.299 56 R CB -1.088 29.217 30.300 0.009 0.000 3.643 56 R HN 0.741 nan 8.270 nan 0.000 0.496 57 T N 2.495 117.061 114.554 0.020 0.000 2.918 57 T HA 0.392 4.742 4.350 -0.000 0.000 0.302 57 T C 0.166 174.887 174.700 0.035 0.000 1.045 57 T CA -0.405 61.713 62.100 0.030 0.000 1.114 57 T CB 0.983 69.870 68.868 0.033 0.000 0.965 57 T HN 0.286 nan 8.240 nan 0.000 0.540 58 V N 2.253 122.196 119.914 0.048 0.000 2.577 58 V HA 0.469 4.589 4.120 -0.000 0.000 0.303 58 V C 1.445 177.583 176.094 0.073 0.000 1.042 58 V CA -0.770 61.562 62.300 0.052 0.000 0.872 58 V CB 1.590 33.441 31.823 0.048 0.000 0.998 58 V HN 1.020 nan 8.190 nan 0.000 0.423 59 G N 3.088 111.923 108.800 0.058 0.000 2.529 59 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 59 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 59 G C 0.675 175.627 174.900 0.087 0.000 1.177 59 G CA 0.934 46.069 45.100 0.058 0.000 0.773 59 G HN 0.967 nan 8.290 nan 0.000 0.573 60 E N 0.468 120.721 120.200 0.088 0.000 2.030 60 E HA 0.032 4.382 4.350 -0.000 0.000 0.267 60 E C -0.130 176.593 176.600 0.205 0.000 1.172 60 E CA -0.740 55.730 56.400 0.117 0.000 1.080 60 E CB -1.345 28.409 29.700 0.089 0.000 1.080 60 E HN 0.424 nan 8.360 nan 0.000 0.446 61 F N 2.092 122.052 119.950 0.016 0.000 2.522 61 F HA -0.282 4.245 4.527 -0.000 0.000 0.174 61 F C -0.343 175.471 175.800 0.023 0.000 1.063 61 F CA 0.599 58.608 58.000 0.015 0.000 0.813 61 F CB -0.198 38.808 39.000 0.010 0.000 0.657 61 F HN 0.530 nan 8.300 nan 0.000 0.835 62 D N 2.894 123.411 120.400 0.194 0.000 2.968 62 D HA 0.177 4.817 4.640 -0.000 0.000 0.301 62 D C 0.694 177.033 176.300 0.065 0.000 1.226 62 D CA -0.278 53.756 54.000 0.057 0.000 0.746 62 D CB -0.087 40.742 40.800 0.048 0.000 1.278 62 D HN 0.398 nan 8.370 nan 0.000 0.544 63 I N -2.206 118.418 120.570 0.089 0.000 3.728 63 I HA 0.364 4.534 4.170 -0.000 0.000 0.307 63 I C 0.858 176.997 176.117 0.037 0.000 1.276 63 I CA -0.379 60.967 61.300 0.077 0.000 1.285 63 I CB 0.116 38.186 38.000 0.116 0.000 1.038 63 I HN -0.093 nan 8.210 nan 0.000 0.445 64 R N 2.769 123.272 120.500 0.006 0.000 2.220 64 R HA 0.090 4.430 4.340 -0.000 0.000 0.340 64 R C 1.126 177.422 176.300 -0.007 0.000 1.076 64 R CA -0.015 56.080 56.100 -0.009 0.000 0.920 64 R CB 0.664 30.941 30.300 -0.039 0.000 1.062 64 R HN 0.396 nan 8.270 nan 0.000 0.469 65 E N 3.046 123.246 120.200 0.000 0.000 1.997 65 E HA -0.095 4.254 4.350 -0.000 0.000 0.201 65 E C 0.224 176.821 176.600 -0.006 0.000 1.011 65 E CA 1.295 57.695 56.400 -0.001 0.000 0.847 65 E CB -0.154 29.547 29.700 0.002 0.000 0.787 65 E HN 0.726 nan 8.360 nan 0.000 0.472 66 G N 1.393 110.188 108.800 -0.007 0.000 2.356 66 G HA2 0.333 4.293 3.960 -0.000 0.000 0.300 66 G HA3 0.333 4.293 3.960 -0.000 0.000 0.300 66 G C -1.160 173.731 174.900 -0.014 0.000 1.107 66 G CA 0.058 45.152 45.100 -0.010 0.000 0.960 66 G HN 0.447 nan 8.290 nan 0.000 0.418 67 D N 1.729 122.119 120.400 -0.017 0.000 2.842 67 D HA 0.100 4.740 4.640 -0.000 0.000 0.248 67 D C -3.344 172.944 176.300 -0.021 0.000 1.140 67 D CA -1.316 52.672 54.000 -0.020 0.000 0.728 67 D CB 0.633 41.416 40.800 -0.027 0.000 1.595 67 D HN 0.130 nan 8.370 nan 0.000 0.450 68 P HA 0.177 nan 4.420 nan 0.000 0.261 68 P C 0.238 177.519 177.300 -0.032 0.000 1.173 68 P CA 0.351 63.437 63.100 -0.024 0.000 0.760 68 P CB 0.477 32.165 31.700 -0.020 0.000 0.783 69 I N 1.021 121.565 120.570 -0.043 0.000 4.967 69 I HA 0.274 4.444 4.170 -0.000 0.000 0.361 69 I C 0.857 176.918 176.117 -0.092 0.000 1.230 69 I CA 0.047 61.305 61.300 -0.070 0.000 1.420 69 I CB 0.930 38.904 38.000 -0.043 0.000 1.716 69 I HN 0.516 nan 8.210 nan 0.000 0.578 70 G N 1.226 109.989 108.800 -0.062 0.000 2.489 70 G HA2 0.797 4.757 3.960 -0.000 0.000 0.305 70 G HA3 0.797 4.757 3.960 -0.000 0.000 0.305 70 G C -2.097 172.779 174.900 -0.041 0.000 1.311 70 G CA 0.087 45.142 45.100 -0.074 0.000 0.813 70 G HN 0.164 nan 8.290 nan 0.000 0.480 71 A N -0.347 122.447 122.820 -0.042 0.000 2.594 71 A HA 0.848 5.168 4.320 -0.000 0.000 0.296 71 A C -0.833 176.765 177.584 0.024 0.000 1.061 71 A CA -0.124 51.904 52.037 -0.015 0.000 0.689 71 A CB 1.798 20.766 19.000 -0.054 0.000 1.280 71 A HN 1.463 nan 8.150 nan 0.000 0.406 72 K N -0.033 120.385 120.400 0.031 0.000 2.512 72 K HA 0.858 5.178 4.320 -0.000 0.000 0.263 72 K C -1.676 174.900 176.600 -0.040 0.000 0.966 72 K CA -0.887 55.418 56.287 0.031 0.000 0.851 72 K CB 2.355 34.882 32.500 0.046 0.000 1.395 72 K HN 0.578 nan 8.250 nan 0.000 0.440 73 V N 1.187 121.051 119.914 -0.082 0.000 2.524 73 V HA 0.320 4.440 4.120 -0.000 0.000 0.297 73 V C -0.643 175.365 176.094 -0.144 0.000 1.035 73 V CA -0.770 61.461 62.300 -0.116 0.000 0.867 73 V CB 1.526 33.256 31.823 -0.155 0.000 1.004 73 V HN 0.966 nan 8.190 nan 0.000 0.426 74 T N 3.861 118.349 114.554 -0.111 0.000 2.733 74 T HA 0.764 5.114 4.350 -0.000 0.000 0.294 74 T C -0.545 174.092 174.700 -0.105 0.000 0.956 74 T CA -0.445 61.590 62.100 -0.108 0.000 0.987 74 T CB 0.640 69.463 68.868 -0.074 0.000 0.920 74 T HN 0.383 nan 8.240 nan 0.000 0.470 75 L N 3.658 124.807 121.223 -0.124 0.000 2.317 75 L HA 0.673 5.013 4.340 -0.000 0.000 0.281 75 L C 0.619 177.460 176.870 -0.049 0.000 1.024 75 L CA -1.028 53.755 54.840 -0.096 0.000 0.810 75 L CB 1.599 43.577 42.059 -0.137 0.000 1.240 75 L HN 0.580 nan 8.230 nan 0.000 0.427 76 R N 1.886 122.371 120.500 -0.025 0.000 2.725 76 R HA 0.450 4.790 4.340 -0.000 0.000 0.277 76 R C -1.030 175.275 176.300 0.008 0.000 0.987 76 R CA -0.830 55.267 56.100 -0.005 0.000 0.901 76 R CB 2.091 32.388 30.300 -0.005 0.000 1.207 76 R HN 0.713 nan 8.270 nan 0.000 0.463 77 D N 0.870 121.282 120.400 0.020 0.000 3.507 77 D HA -0.242 4.398 4.640 -0.000 0.000 0.195 77 D C 0.877 177.197 176.300 0.033 0.000 1.323 77 D CA 1.300 55.316 54.000 0.027 0.000 1.106 77 D CB -0.187 40.625 40.800 0.019 0.000 0.619 77 D HN 0.722 nan 8.370 nan 0.000 0.732 78 E N -0.008 120.209 120.200 0.028 0.000 2.065 78 E HA -0.217 4.133 4.350 -0.000 0.000 0.201 78 E C 2.170 178.795 176.600 0.041 0.000 1.016 78 E CA 1.677 58.096 56.400 0.031 0.000 0.818 78 E CB -0.192 29.522 29.700 0.023 0.000 0.749 78 E HN 0.345 nan 8.360 nan 0.000 0.453 79 M N 0.069 119.688 119.600 0.033 0.000 2.192 79 M HA -0.222 4.258 4.480 -0.000 0.000 0.259 79 M C 2.320 178.660 176.300 0.066 0.000 1.071 79 M CA 1.416 56.738 55.300 0.036 0.000 1.082 79 M CB -1.020 31.582 32.600 0.003 0.000 1.373 79 M HN 0.147 nan 8.290 nan 0.000 0.408 80 A N -0.015 122.842 122.820 0.061 0.000 1.855 80 A HA -0.111 4.209 4.320 -0.000 0.000 0.213 80 A C 2.084 179.765 177.584 0.161 0.000 1.195 80 A CA 1.281 53.376 52.037 0.097 0.000 0.610 80 A CB -0.542 18.495 19.000 0.062 0.000 0.837 80 A HN 0.525 nan 8.150 nan 0.000 0.444 81 E N 0.061 120.323 120.200 0.103 0.000 2.072 81 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 81 E C 1.733 178.362 176.600 0.049 0.000 0.985 81 E CA 1.177 57.618 56.400 0.069 0.000 0.801 81 E CB -0.194 29.524 29.700 0.030 0.000 0.750 81 E HN 0.688 nan 8.360 nan 0.000 0.452 82 E N -0.204 120.035 120.200 0.064 0.000 2.472 82 E HA -0.153 4.197 4.350 -0.000 0.000 0.200 82 E C 1.402 178.061 176.600 0.100 0.000 1.046 82 E CA 0.416 56.847 56.400 0.051 0.000 0.871 82 E CB 0.005 29.736 29.700 0.052 0.000 0.806 82 E HN 0.228 nan 8.360 nan 0.000 0.533 83 F N 0.397 120.348 119.950 0.002 0.000 2.343 83 F HA 0.112 4.639 4.527 -0.000 0.000 0.286 83 F C 1.718 177.543 175.800 0.042 0.000 1.057 83 F CA 0.401 58.411 58.000 0.018 0.000 1.365 83 F CB 0.028 39.037 39.000 0.015 0.000 1.114 83 F HN -0.145 nan 8.300 nan 0.000 0.545 84 L N 0.310 121.562 121.223 0.048 0.000 2.093 84 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 84 L C 2.400 179.207 176.870 -0.104 0.000 1.085 84 L CA 1.247 56.083 54.840 -0.006 0.000 0.755 84 L CB -0.853 41.288 42.059 0.137 0.000 0.904 84 L HN 0.251 nan 8.230 nan 0.000 0.435 85 Q N -0.353 119.375 119.800 -0.120 0.000 2.152 85 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 85 Q C 1.841 177.760 176.000 -0.136 0.000 0.985 85 Q CA 2.136 57.836 55.803 -0.172 0.000 0.863 85 Q CB -0.161 28.468 28.738 -0.182 0.000 0.904 85 Q HN 0.633 nan 8.270 nan 0.000 0.422 86 T N -4.134 110.321 114.554 -0.165 0.000 3.054 86 T HA 0.501 4.851 4.350 -0.000 0.000 0.255 86 T C 1.200 175.759 174.700 -0.234 0.000 1.035 86 T CA 0.259 62.262 62.100 -0.161 0.000 0.941 86 T CB 0.772 69.561 68.868 -0.132 0.000 1.026 86 T HN 0.189 nan 8.240 nan 0.000 0.533 87 A N 1.154 123.787 122.820 -0.312 0.000 1.984 87 A HA 0.520 4.840 4.320 -0.000 0.000 0.203 87 A C 2.001 179.567 177.584 -0.029 0.000 1.292 87 A CA -0.057 51.819 52.037 -0.267 0.000 0.782 87 A CB -0.469 18.133 19.000 -0.664 0.000 0.924 87 A HN 0.377 nan 8.150 nan 0.000 0.475 88 L N 0.048 121.217 121.223 -0.089 0.000 2.042 88 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 88 L C -0.695 176.049 176.870 -0.210 0.000 1.076 88 L CA 1.548 56.239 54.840 -0.248 0.000 0.749 88 L CB -1.339 40.639 42.059 -0.136 0.000 0.893 88 L HN 0.229 nan 8.230 nan 0.000 0.432 89 P HA -0.150 nan 4.420 nan 0.000 0.223 89 P C 1.158 178.422 177.300 -0.059 0.000 1.144 89 P CA 1.190 64.249 63.100 -0.069 0.000 0.783 89 P CB 0.026 31.704 31.700 -0.037 0.000 0.771 90 L N -2.455 118.739 121.223 -0.049 0.000 2.672 90 L HA 0.361 4.701 4.340 -0.000 0.000 0.236 90 L C 0.795 177.678 176.870 0.023 0.000 1.186 90 L CA -0.488 54.356 54.840 0.006 0.000 0.977 90 L CB -0.519 41.569 42.059 0.049 0.000 1.203 90 L HN -0.094 nan 8.230 nan 0.000 0.448 91 A N 0.000 122.773 122.820 -0.079 0.000 2.556 91 A HA 0.643 4.963 4.320 -0.000 0.000 0.294 91 A C -0.748 176.778 177.584 -0.097 0.000 1.091 91 A CA -0.544 51.441 52.037 -0.088 0.000 0.704 91 A CB 1.298 20.100 19.000 -0.330 0.000 1.300 91 A HN 0.227 nan 8.150 nan 0.000 0.406 92 E N 1.673 121.852 120.200 -0.036 0.000 2.751 92 E HA 0.350 4.700 4.350 -0.000 0.000 0.219 92 E C -0.870 175.727 176.600 -0.005 0.000 1.060 92 E CA -0.234 56.152 56.400 -0.024 0.000 0.893 92 E CB 0.708 30.411 29.700 0.005 0.000 1.300 92 E HN 0.553 nan 8.360 nan 0.000 0.433 93 L N 1.607 122.805 121.223 -0.041 0.000 2.499 93 L HA 0.302 4.642 4.340 -0.000 0.000 0.281 93 L C 0.445 177.357 176.870 0.072 0.000 1.234 93 L CA 0.138 54.987 54.840 0.016 0.000 0.839 93 L CB 0.305 42.335 42.059 -0.048 0.000 1.104 93 L HN 0.420 nan 8.230 nan 0.000 0.500 94 A N 1.287 124.203 122.820 0.160 0.000 2.566 94 A HA 0.525 4.845 4.320 -0.000 0.000 0.292 94 A C 0.540 178.250 177.584 0.210 0.000 1.112 94 A CA -0.403 51.711 52.037 0.129 0.000 0.707 94 A CB 1.281 20.340 19.000 0.098 0.000 1.302 94 A HN 0.703 nan 8.150 nan 0.000 0.409 95 T N 0.881 115.481 114.554 0.077 0.000 2.746 95 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 95 T C 2.258 177.060 174.700 0.170 0.000 1.039 95 T CA 2.554 64.670 62.100 0.027 0.000 1.142 95 T CB -0.396 68.452 68.868 -0.034 0.000 0.866 95 T HN 1.098 nan 8.240 nan 0.000 0.444 96 S N 2.083 117.871 115.700 0.146 0.000 2.382 96 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 96 S C 1.845 176.566 174.600 0.202 0.000 1.027 96 S CA 0.847 59.135 58.200 0.146 0.000 0.991 96 S CB -0.658 62.601 63.200 0.099 0.000 0.823 96 S HN 0.546 nan 8.310 nan 0.000 0.469 97 Q N 0.312 120.258 119.800 0.242 0.000 2.594 97 Q HA 0.180 4.520 4.340 -0.000 0.000 0.219 97 Q C -0.820 175.285 176.000 0.175 0.000 0.980 97 Q CA 0.299 56.225 55.803 0.204 0.000 0.962 97 Q CB -0.288 28.563 28.738 0.188 0.000 0.987 97 Q HN 0.549 nan 8.270 nan 0.000 0.553 98 F N -0.636 119.386 119.950 0.121 0.000 2.523 98 F HA 0.228 4.755 4.527 -0.000 0.000 0.329 98 F C 0.656 176.522 175.800 0.110 0.000 1.061 98 F CA -1.368 56.719 58.000 0.145 0.000 0.967 98 F CB 1.334 40.392 39.000 0.097 0.000 1.218 98 F HN -0.174 nan 8.300 nan 0.000 0.480 99 D N 0.057 120.613 120.400 0.261 0.000 2.376 99 D HA 0.134 4.774 4.640 -0.000 0.000 0.268 99 D C 0.048 176.444 176.300 0.160 0.000 1.252 99 D CA 0.325 54.422 54.000 0.161 0.000 1.041 99 D CB 0.559 41.427 40.800 0.113 0.000 1.109 99 D HN 0.489 nan 8.370 nan 0.000 0.552 100 D N -1.983 118.482 120.400 0.107 0.000 2.407 100 D HA 0.126 4.766 4.640 -0.000 0.000 0.208 100 D C 0.538 176.885 176.300 0.080 0.000 1.083 100 D CA 0.346 54.398 54.000 0.087 0.000 0.844 100 D CB 0.632 41.471 40.800 0.064 0.000 0.967 100 D HN 0.151 nan 8.370 nan 0.000 0.506 101 T N -1.421 113.184 114.554 0.085 0.000 3.001 101 T HA 0.354 4.704 4.350 -0.000 0.000 0.251 101 T C 1.357 176.106 174.700 0.081 0.000 1.040 101 T CA 0.377 62.518 62.100 0.069 0.000 0.985 101 T CB 1.056 69.954 68.868 0.052 0.000 1.011 101 T HN 0.186 nan 8.240 nan 0.000 0.509 102 G N 2.053 110.937 108.800 0.140 0.000 2.173 102 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.174 102 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.174 102 G C -0.411 174.636 174.900 0.245 0.000 1.025 102 G CA -0.724 44.499 45.100 0.205 0.000 0.706 102 G HN 0.510 nan 8.290 nan 0.000 0.499 103 N N -0.587 118.231 118.700 0.197 0.000 2.335 103 N HA 0.849 5.589 4.740 -0.000 0.000 0.304 103 N C -0.650 174.900 175.510 0.068 0.000 1.135 103 N CA -0.784 52.333 53.050 0.110 0.000 0.817 103 N CB 1.549 40.037 38.487 0.002 0.000 1.294 103 N HN 0.456 nan 8.380 nan 0.000 0.497 104 F N -1.195 118.607 119.950 -0.247 0.000 2.619 104 F HA 0.680 5.207 4.527 -0.000 0.000 0.308 104 F C -0.996 174.708 175.800 -0.160 0.000 1.097 104 F CA -0.836 56.901 58.000 -0.438 0.000 0.953 104 F CB 1.799 40.069 39.000 -1.216 0.000 1.287 104 F HN 0.260 nan 8.300 nan 0.000 0.446 105 S N 3.288 118.921 115.700 -0.111 0.000 2.619 105 S HA 0.756 5.226 4.470 -0.000 0.000 0.280 105 S C -1.353 173.306 174.600 0.098 0.000 1.150 105 S CA -0.585 57.531 58.200 -0.139 0.000 0.978 105 S CB 0.566 63.663 63.200 -0.171 0.000 1.041 105 S HN 0.772 nan 8.310 nan 0.000 0.485 106 F N 2.380 122.334 119.950 0.006 0.000 2.507 106 F HA 0.987 5.514 4.527 -0.000 0.000 0.327 106 F C 0.553 176.381 175.800 0.047 0.000 1.068 106 F CA -0.276 57.762 58.000 0.063 0.000 0.965 106 F CB 0.738 39.811 39.000 0.123 0.000 1.192 106 F HN 0.989 nan 8.300 nan 0.000 0.476 129 D N 3.923 124.295 120.400 -0.047 0.000 2.193 129 D HA 0.579 5.219 4.640 -0.000 0.000 0.249 129 D C -0.703 175.498 176.300 -0.165 0.000 1.034 129 D CA -0.183 53.776 54.000 -0.068 0.000 0.902 129 D CB 3.006 43.837 40.800 0.051 0.000 1.182 129 D HN 0.214 nan 8.370 nan 0.000 0.436 130 V N 1.956 121.646 119.914 -0.372 0.000 2.462 130 V HA 0.215 4.335 4.120 -0.000 0.000 0.288 130 V C -0.188 175.576 176.094 -0.550 0.000 1.020 130 V CA -0.589 61.409 62.300 -0.503 0.000 0.857 130 V CB 1.761 33.061 31.823 -0.872 0.000 1.013 130 V HN 0.514 nan 8.190 nan 0.000 0.431 131 T N 3.953 118.301 114.554 -0.343 0.000 2.867 131 T HA 0.682 5.032 4.350 -0.000 0.000 0.282 131 T C -0.309 174.191 174.700 -0.333 0.000 1.000 131 T CA -0.561 61.336 62.100 -0.338 0.000 1.042 131 T CB 2.056 70.781 68.868 -0.239 0.000 0.973 131 T HN 0.293 nan 8.240 nan 0.000 0.465 132 V N 3.322 122.943 119.914 -0.487 0.000 2.407 132 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 132 V C -0.024 175.912 176.094 -0.264 0.000 1.018 132 V CA -0.951 61.108 62.300 -0.402 0.000 0.842 132 V CB 1.382 32.794 31.823 -0.685 0.000 0.996 132 V HN 0.900 nan 8.190 nan 0.000 0.426 133 N N 4.991 123.605 118.700 -0.143 0.000 2.457 133 N HA 0.582 5.322 4.740 -0.000 0.000 0.250 133 N C -1.067 174.388 175.510 -0.093 0.000 0.982 133 N CA -0.514 52.467 53.050 -0.116 0.000 0.941 133 N CB 0.816 39.232 38.487 -0.120 0.000 1.120 133 N HN 0.577 nan 8.380 nan 0.000 0.505 134 L N 3.072 124.256 121.223 -0.065 0.000 2.334 134 L HA 0.735 5.075 4.340 -0.000 0.000 0.275 134 L C -0.220 176.533 176.870 -0.194 0.000 1.036 134 L CA -0.742 54.051 54.840 -0.078 0.000 0.807 134 L CB 1.778 43.864 42.059 0.046 0.000 1.231 134 L HN 0.234 nan 8.230 nan 0.000 0.438 135 V N 2.064 121.826 119.914 -0.255 0.000 3.282 135 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 135 V C -1.079 174.871 176.094 -0.241 0.000 1.451 135 V CA -0.725 61.396 62.300 -0.299 0.000 1.062 135 V CB 2.817 34.298 31.823 -0.569 0.000 1.128 135 V HN 0.736 nan 8.190 nan 0.000 0.456 136 R N 2.840 123.225 120.500 -0.191 0.000 2.528 136 R HA 0.380 4.720 4.340 -0.000 0.000 0.271 136 R C -1.853 174.427 176.300 -0.034 0.000 1.056 136 R CA -1.199 54.791 56.100 -0.184 0.000 1.117 136 R CB 0.703 30.764 30.300 -0.397 0.000 1.085 136 R HN 0.555 nan 8.270 nan 0.000 0.530 137 P HA -0.257 nan 4.420 nan 0.000 0.223 137 P C 0.461 177.837 177.300 0.127 0.000 0.816 137 P CA 1.447 64.579 63.100 0.055 0.000 1.074 137 P CB -0.231 31.503 31.700 0.056 0.000 0.700 138 G N -1.581 107.320 108.800 0.169 0.000 2.894 138 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.265 138 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.265 138 G C 0.418 175.431 174.900 0.189 0.000 0.735 138 G CA -0.046 45.138 45.100 0.140 0.000 2.064 138 G HN 0.279 nan 8.290 nan 0.000 0.590 139 Y N 1.069 121.400 120.300 0.052 0.000 2.519 139 Y HA 0.036 4.586 4.550 -0.000 0.000 0.287 139 Y C 2.525 178.438 175.900 0.021 0.000 1.128 139 Y CA 0.398 58.524 58.100 0.044 0.000 1.282 139 Y CB 0.020 38.495 38.460 0.023 0.000 1.027 139 Y HN 0.427 nan 8.280 nan 0.000 0.551 140 R N -0.283 120.225 120.500 0.013 0.000 2.117 140 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 140 R C 1.784 178.009 176.300 -0.125 0.000 1.143 140 R CA 1.831 57.892 56.100 -0.065 0.000 0.968 140 R CB -0.597 29.698 30.300 -0.008 0.000 0.863 140 R HN 0.282 nan 8.270 nan 0.000 0.444 141 V N 0.614 120.469 119.914 -0.098 0.000 2.636 141 V HA -0.267 3.853 4.120 -0.000 0.000 0.258 141 V C 1.991 178.000 176.094 -0.141 0.000 1.092 141 V CA 2.004 64.246 62.300 -0.097 0.000 1.110 141 V CB -0.463 31.317 31.823 -0.072 0.000 0.685 141 V HN 0.595 nan 8.190 nan 0.000 0.481 142 A N -2.014 120.655 122.820 -0.250 0.000 2.431 142 A HA 0.205 4.525 4.320 -0.000 0.000 0.239 142 A C 1.769 179.182 177.584 -0.285 0.000 1.230 142 A CA -0.018 51.854 52.037 -0.275 0.000 0.928 142 A CB 0.170 18.956 19.000 -0.356 0.000 1.006 142 A HN 0.319 nan 8.150 nan 0.000 0.520 143 K N 0.420 120.658 120.400 -0.270 0.000 2.402 143 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 143 K C 0.586 177.127 176.600 -0.099 0.000 1.077 143 K CA 0.024 56.203 56.287 -0.180 0.000 1.051 143 K CB 0.476 32.872 32.500 -0.173 0.000 0.907 143 K HN 0.758 nan 8.250 nan 0.000 0.554 144 R N 0.461 120.907 120.500 -0.091 0.000 2.583 144 R HA 0.256 4.596 4.340 -0.000 0.000 0.268 144 R C -0.096 176.173 176.300 -0.051 0.000 1.101 144 R CA -0.388 55.677 56.100 -0.058 0.000 1.180 144 R CB 0.538 30.808 30.300 -0.050 0.000 1.128 144 R HN -0.313 nan 8.270 nan 0.000 0.568 145 D N 0.253 120.631 120.400 -0.037 0.000 2.162 145 D HA -0.004 4.636 4.640 -0.000 0.000 0.205 145 D C -0.171 176.111 176.300 -0.030 0.000 0.964 145 D CA 1.222 55.203 54.000 -0.032 0.000 0.847 145 D CB 0.190 40.975 40.800 -0.025 0.000 0.988 145 D HN 0.392 nan 8.370 nan 0.000 0.480 146 K N 0.475 120.859 120.400 -0.028 0.000 2.218 146 K HA 0.517 4.837 4.320 -0.000 0.000 0.276 146 K C 0.474 177.057 176.600 -0.029 0.000 1.022 146 K CA -0.091 56.181 56.287 -0.025 0.000 0.946 146 K CB 1.307 33.794 32.500 -0.021 0.000 1.000 146 K HN -0.042 nan 8.250 nan 0.000 0.468 147 A N 1.424 124.228 122.820 -0.026 0.000 2.642 147 A HA -0.222 4.098 4.320 -0.000 0.000 0.307 147 A C 0.621 178.183 177.584 -0.036 0.000 1.512 147 A CA 1.059 53.079 52.037 -0.028 0.000 0.861 147 A CB -2.377 16.608 19.000 -0.025 0.000 0.991 147 A HN 0.823 nan 8.150 nan 0.000 0.449 148 S N -1.481 114.194 115.700 -0.042 0.000 2.572 148 S HA 0.581 5.051 4.470 -0.000 0.000 0.267 148 S C 0.126 174.695 174.600 -0.052 0.000 1.361 148 S CA 0.601 58.768 58.200 -0.056 0.000 1.009 148 S CB 1.083 64.245 63.200 -0.062 0.000 0.888 148 S HN 1.224 nan 8.310 nan 0.000 0.553 149 R N -0.258 120.204 120.500 -0.064 0.000 2.663 149 R HA 0.493 4.833 4.340 -0.000 0.000 0.267 149 R C -0.855 175.410 176.300 -0.058 0.000 1.038 149 R CA -0.185 55.885 56.100 -0.052 0.000 0.886 149 R CB 1.916 32.189 30.300 -0.045 0.000 1.249 149 R HN 0.860 nan 8.270 nan 0.000 0.463 150 S N 2.685 118.362 115.700 -0.037 0.000 2.585 150 S HA 0.378 4.848 4.470 -0.000 0.000 0.273 150 S C 0.129 174.724 174.600 -0.008 0.000 1.339 150 S CA -0.532 57.654 58.200 -0.025 0.000 1.028 150 S CB 0.310 63.507 63.200 -0.006 0.000 0.906 150 S HN 0.402 nan 8.310 nan 0.000 0.528 151 I N 5.259 125.843 120.570 0.023 0.000 2.396 151 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 151 I C -1.916 174.249 176.117 0.080 0.000 1.056 151 I CA -2.325 59.018 61.300 0.072 0.000 1.365 151 I CB 0.257 38.358 38.000 0.168 0.000 1.407 151 I HN 0.493 nan 8.210 nan 0.000 0.509 152 P HA 0.036 nan 4.420 nan 0.000 0.267 152 P C 1.194 178.552 177.300 0.096 0.000 1.200 152 P CA 0.063 63.202 63.100 0.065 0.000 0.772 152 P CB 0.455 32.183 31.700 0.046 0.000 0.855 153 T N -0.064 114.533 114.554 0.072 0.000 2.778 153 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 153 T C 1.303 176.051 174.700 0.080 0.000 1.050 153 T CA 1.351 63.493 62.100 0.070 0.000 1.137 153 T CB -0.536 68.362 68.868 0.050 0.000 0.860 153 T HN 0.215 nan 8.240 nan 0.000 0.468 154 K N 0.381 120.834 120.400 0.089 0.000 2.147 154 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 154 K C 2.114 178.797 176.600 0.138 0.000 1.049 154 K CA 1.272 57.618 56.287 0.098 0.000 0.936 154 K CB -0.515 32.043 32.500 0.096 0.000 0.722 154 K HN 0.524 nan 8.250 nan 0.000 0.446 155 H N 0.040 119.135 119.070 0.041 0.000 2.553 155 H HA 0.202 4.758 4.556 -0.000 0.000 0.265 155 H C -0.233 175.124 175.328 0.048 0.000 0.964 155 H CA -0.010 56.066 56.048 0.046 0.000 1.156 155 H CB 0.405 30.198 29.762 0.051 0.000 1.411 155 H HN -0.140 nan 8.280 nan 0.000 0.558 156 R N 1.055 121.614 120.500 0.099 0.000 2.491 156 R HA 0.061 4.401 4.340 -0.000 0.000 0.283 156 R C -0.275 176.027 176.300 0.004 0.000 1.072 156 R CA -0.605 55.530 56.100 0.059 0.000 1.048 156 R CB 0.535 30.879 30.300 0.073 0.000 0.983 156 R HN 0.174 nan 8.270 nan 0.000 0.450 157 L N 2.942 124.152 121.223 -0.021 0.000 2.467 157 L HA 0.048 4.388 4.340 -0.000 0.000 0.270 157 L C -0.276 176.604 176.870 0.018 0.000 1.205 157 L CA 0.489 55.313 54.840 -0.027 0.000 0.828 157 L CB 0.375 42.408 42.059 -0.043 0.000 1.101 157 L HN 0.550 nan 8.230 nan 0.000 0.479 158 N N 3.203 121.918 118.700 0.025 0.000 2.362 158 N HA 0.510 5.250 4.740 -0.000 0.000 0.299 158 N C -2.213 173.331 175.510 0.057 0.000 1.170 158 N CA -1.302 51.771 53.050 0.039 0.000 0.825 158 N CB 0.969 39.470 38.487 0.023 0.000 1.299 158 N HN 0.306 nan 8.380 nan 0.000 0.502 159 P HA -0.173 nan 4.420 nan 0.000 0.215 159 P C 0.699 177.953 177.300 -0.077 0.000 1.157 159 P CA 1.615 64.743 63.100 0.047 0.000 0.868 159 P CB 0.159 31.884 31.700 0.042 0.000 0.788 160 A N -0.211 122.573 122.820 -0.060 0.000 1.902 160 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 160 A C 2.065 179.620 177.584 -0.048 0.000 1.181 160 A CA 1.917 53.906 52.037 -0.080 0.000 0.623 160 A CB -1.442 17.531 19.000 -0.046 0.000 0.818 160 A HN 0.115 nan 8.150 nan 0.000 0.443 161 D N -0.171 120.226 120.400 -0.004 0.000 2.219 161 D HA -0.004 4.636 4.640 -0.000 0.000 0.205 161 D C 2.107 178.448 176.300 0.068 0.000 0.970 161 D CA 1.204 55.220 54.000 0.027 0.000 0.851 161 D CB -0.039 40.773 40.800 0.020 0.000 0.943 161 D HN 0.469 nan 8.370 nan 0.000 0.488 162 A N 0.669 123.533 122.820 0.074 0.000 1.861 162 A HA -0.056 4.264 4.320 -0.000 0.000 0.212 162 A C 2.520 180.187 177.584 0.138 0.000 1.199 162 A CA 0.576 52.725 52.037 0.187 0.000 0.613 162 A CB -0.706 18.480 19.000 0.309 0.000 0.846 162 A HN 0.077 nan 8.150 nan 0.000 0.446 163 V N 0.502 120.321 119.914 -0.159 0.000 2.324 163 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 163 V C 3.022 179.048 176.094 -0.114 0.000 1.060 163 V CA 2.136 64.227 62.300 -0.349 0.000 1.042 163 V CB -1.509 29.996 31.823 -0.531 0.000 0.650 163 V HN 0.623 nan 8.190 nan 0.000 0.450 164 A N 0.031 122.825 122.820 -0.044 0.000 1.834 164 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 164 A C 2.103 179.727 177.584 0.067 0.000 1.203 164 A CA 2.271 54.313 52.037 0.009 0.000 0.621 164 A CB -0.961 18.062 19.000 0.037 0.000 0.841 164 A HN 0.502 nan 8.150 nan 0.000 0.446 165 F N 0.939 120.891 119.950 0.003 0.000 2.045 165 F HA -0.290 4.237 4.527 -0.000 0.000 0.297 165 F C 2.021 177.846 175.800 0.042 0.000 1.114 165 F CA 2.175 60.194 58.000 0.032 0.000 1.207 165 F CB -0.528 38.502 39.000 0.051 0.000 0.964 165 F HN 0.251 nan 8.300 nan 0.000 0.486 166 I N 0.175 120.730 120.570 -0.024 0.000 2.090 166 I HA -0.316 3.854 4.170 -0.000 0.000 0.236 166 I C 2.493 178.522 176.117 -0.146 0.000 1.064 166 I CA 1.993 63.218 61.300 -0.125 0.000 1.324 166 I CB -1.007 37.000 38.000 0.011 0.000 1.044 166 I HN 0.227 nan 8.210 nan 0.000 0.399 167 E N 0.733 120.873 120.200 -0.101 0.000 2.187 167 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 167 E C 1.802 178.347 176.600 -0.091 0.000 1.004 167 E CA 1.387 57.730 56.400 -0.096 0.000 0.813 167 E CB -0.050 29.591 29.700 -0.098 0.000 0.736 167 E HN 0.311 nan 8.360 nan 0.000 0.468 168 S N -0.350 115.285 115.700 -0.108 0.000 2.906 168 S HA 0.025 4.495 4.470 -0.000 0.000 0.234 168 S C -0.687 173.843 174.600 -0.117 0.000 0.973 168 S CA 0.342 58.482 58.200 -0.100 0.000 1.036 168 S CB -0.108 63.046 63.200 -0.076 0.000 0.798 168 S HN 0.173 nan 8.310 nan 0.000 0.498 169 T N 1.831 116.335 114.554 -0.084 0.000 3.424 169 T HA 0.236 4.586 4.350 -0.000 0.000 0.293 169 T C -1.560 173.299 174.700 0.265 0.000 0.788 169 T CA -0.513 61.627 62.100 0.066 0.000 1.337 169 T CB -0.050 68.756 68.868 -0.104 0.000 0.948 169 T HN 0.235 nan 8.240 nan 0.000 0.534 170 Y N 1.024 121.262 120.300 -0.104 0.000 3.457 170 Y HA -0.152 4.398 4.550 -0.000 0.000 0.215 170 Y C 0.405 176.250 175.900 -0.091 0.000 1.435 170 Y CA 0.890 58.939 58.100 -0.085 0.000 1.569 170 Y CB -2.094 36.321 38.460 -0.075 0.000 1.518 170 Y HN 1.027 nan 8.280 nan 0.000 0.580 171 D N -3.800 116.595 120.400 -0.009 0.000 2.959 171 D HA 0.549 5.189 4.640 -0.000 0.000 0.325 171 D C -1.244 175.018 176.300 -0.064 0.000 1.351 171 D CA -0.502 53.474 54.000 -0.041 0.000 0.734 171 D CB 0.449 41.219 40.800 -0.051 0.000 1.303 171 D HN 0.015 nan 8.370 nan 0.000 0.450 172 V N -0.411 119.461 119.914 -0.069 0.000 3.229 172 V HA 0.627 4.747 4.120 -0.000 0.000 0.310 172 V C 0.878 176.923 176.094 -0.081 0.000 1.206 172 V CA -0.197 62.061 62.300 -0.071 0.000 1.051 172 V CB 1.273 33.060 31.823 -0.059 0.000 1.183 172 V HN 0.882 nan 8.190 nan 0.000 0.466 173 E N -0.087 120.063 120.200 -0.082 0.000 3.281 173 E HA 0.316 4.666 4.350 -0.000 0.000 0.467 173 E C 0.174 176.738 176.600 -0.060 0.000 0.293 173 E CA -0.393 55.950 56.400 -0.096 0.000 2.729 173 E CB -0.309 29.315 29.700 -0.126 0.000 2.276 173 E HN 0.220 nan 8.360 nan 0.000 0.424 174 V N 0.000 119.878 119.914 -0.060 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 174 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556