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 3fhm_1_D DATA FIRST_RESID 2 DATA SEQUENCE ATFVKDLLDR KGRDVVTVGP DVSIGEAAGT LHAHKIGAVV VTDADGVVLG DATA SEQUENCE IFTERDLVKA VAGQGAASLQ QSVSVAMTKN VVRCQHNSTT DQLMEIMTGG DATA SEQUENCE RFRHVPVEXX GRLAGIISIG DVVKARI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.536 177.584 -0.080 0.000 1.274 2 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 2 A CB 0.000 18.968 19.000 -0.052 0.000 0.831 3 T N -2.496 111.968 114.554 -0.149 0.000 3.043 3 T HA 0.533 4.885 4.350 0.003 0.000 0.272 3 T C 0.026 174.737 174.700 0.018 0.000 0.990 3 T CA -0.129 61.912 62.100 -0.098 0.000 0.897 3 T CB -0.186 68.624 68.868 -0.096 0.000 1.111 3 T HN 0.052 nan 8.240 nan 0.000 0.529 4 F N 0.690 120.643 119.950 0.004 0.000 2.408 4 F HA 0.597 5.125 4.527 0.003 0.000 0.325 4 F C 1.577 177.375 175.800 -0.004 0.000 1.082 4 F CA -2.525 55.480 58.000 0.007 0.000 1.032 4 F CB 0.812 39.822 39.000 0.016 0.000 1.259 4 F HN -0.269 nan 8.300 nan 0.000 0.503 5 V N 1.301 121.346 119.914 0.218 0.000 2.343 5 V HA -0.262 3.860 4.120 0.003 0.000 0.247 5 V C 2.463 178.575 176.094 0.031 0.000 1.051 5 V CA 1.955 64.300 62.300 0.075 0.000 1.036 5 V CB -0.478 31.353 31.823 0.014 0.000 0.654 5 V HN 0.730 nan 8.190 nan 0.000 0.451 6 K N -0.253 120.183 120.400 0.060 0.000 2.074 6 K HA -0.283 4.039 4.320 0.003 0.000 0.209 6 K C 1.797 178.436 176.600 0.064 0.000 1.048 6 K CA 2.256 58.562 56.287 0.032 0.000 0.926 6 K CB -0.251 32.328 32.500 0.132 0.000 0.713 6 K HN 0.490 nan 8.250 nan 0.000 0.444 7 D N 0.534 121.005 120.400 0.118 0.000 2.117 7 D HA -0.144 4.498 4.640 0.003 0.000 0.197 7 D C 1.846 178.162 176.300 0.027 0.000 0.987 7 D CA 0.953 54.989 54.000 0.061 0.000 0.829 7 D CB -0.037 40.783 40.800 0.034 0.000 0.961 7 D HN 0.189 nan 8.370 nan 0.000 0.460 8 L N -0.056 121.183 121.223 0.027 0.000 2.093 8 L HA -0.092 4.249 4.340 0.003 0.000 0.208 8 L C 2.316 179.185 176.870 -0.002 0.000 1.085 8 L CA 0.642 55.488 54.840 0.011 0.000 0.755 8 L CB -0.344 41.723 42.059 0.015 0.000 0.904 8 L HN 0.103 nan 8.230 nan 0.000 0.435 9 L N -0.626 120.587 121.223 -0.018 0.000 2.141 9 L HA -0.177 4.164 4.340 0.003 0.000 0.209 9 L C 2.051 178.913 176.870 -0.014 0.000 1.094 9 L CA 0.767 55.588 54.840 -0.032 0.000 0.763 9 L CB -0.596 41.413 42.059 -0.082 0.000 0.908 9 L HN 0.229 nan 8.230 nan 0.000 0.437 10 D N 0.188 120.586 120.400 -0.003 0.000 2.178 10 D HA -0.134 4.508 4.640 0.003 0.000 0.201 10 D C 2.353 178.657 176.300 0.006 0.000 0.980 10 D CA 1.033 55.038 54.000 0.008 0.000 0.842 10 D CB 0.048 40.859 40.800 0.018 0.000 0.948 10 D HN 0.283 nan 8.370 nan 0.000 0.472 11 R N 0.072 120.574 120.500 0.004 0.000 2.066 11 R HA 0.033 4.375 4.340 0.003 0.000 0.224 11 R C 2.229 178.531 176.300 0.004 0.000 1.122 11 R CA 0.809 56.912 56.100 0.004 0.000 0.974 11 R CB 0.029 30.331 30.300 0.003 0.000 0.871 11 R HN 0.113 nan 8.270 nan 0.000 0.435 12 K N 0.448 120.850 120.400 0.003 0.000 2.244 12 K HA 0.066 4.388 4.320 0.003 0.000 0.200 12 K C 0.191 176.793 176.600 0.003 0.000 1.052 12 K CA 1.374 57.664 56.287 0.004 0.000 0.980 12 K CB 0.768 33.272 32.500 0.006 0.000 0.838 12 K HN 0.208 nan 8.250 nan 0.000 0.481 13 G N 0.734 109.533 108.800 -0.001 0.000 2.375 13 G HA2 -0.059 3.903 3.960 0.003 0.000 0.663 13 G HA3 -0.059 3.903 3.960 0.003 0.000 0.663 13 G C -0.749 174.145 174.900 -0.010 0.000 1.391 13 G CA -0.432 44.666 45.100 -0.003 0.000 0.949 13 G HN 0.139 nan 8.290 nan 0.000 0.646 14 R N -0.284 120.210 120.500 -0.009 0.000 2.312 14 R HA 0.213 4.555 4.340 0.003 0.000 0.205 14 R C 0.630 176.923 176.300 -0.012 0.000 0.904 14 R CA 0.206 56.298 56.100 -0.013 0.000 1.052 14 R CB 0.150 30.449 30.300 -0.001 0.000 1.014 14 R HN 0.573 nan 8.270 nan 0.000 0.503 15 D N -0.266 120.126 120.400 -0.013 0.000 2.362 15 D HA 0.111 4.752 4.640 0.003 0.000 0.242 15 D C -0.670 175.611 176.300 -0.032 0.000 1.132 15 D CA 0.320 54.308 54.000 -0.020 0.000 0.907 15 D CB 1.609 42.397 40.800 -0.020 0.000 1.195 15 D HN -0.204 nan 8.370 nan 0.000 0.429 16 V N 1.910 121.799 119.914 -0.042 0.000 2.588 16 V HA 0.183 4.305 4.120 0.003 0.000 0.304 16 V C 0.134 176.172 176.094 -0.094 0.000 1.042 16 V CA -0.994 61.270 62.300 -0.059 0.000 0.877 16 V CB 2.033 33.831 31.823 -0.042 0.000 0.996 16 V HN 0.232 nan 8.190 nan 0.000 0.425 17 V N 4.530 124.358 119.914 -0.144 0.000 2.439 17 V HA 0.426 4.548 4.120 0.003 0.000 0.271 17 V C 0.701 176.720 176.094 -0.125 0.000 1.040 17 V CA 0.165 62.338 62.300 -0.212 0.000 1.002 17 V CB 0.926 32.519 31.823 -0.384 0.000 1.000 17 V HN 1.094 nan 8.190 nan 0.000 0.477 18 T N 2.309 116.809 114.554 -0.089 0.000 2.908 18 T HA 0.835 5.187 4.350 0.003 0.000 0.290 18 T C -0.536 174.146 174.700 -0.030 0.000 1.034 18 T CA -0.729 61.342 62.100 -0.049 0.000 1.010 18 T CB 1.956 70.802 68.868 -0.037 0.000 1.068 18 T HN 0.733 nan 8.240 nan 0.000 0.481 19 V N -0.961 118.939 119.914 -0.023 0.000 2.960 19 V HA 0.987 5.109 4.120 0.003 0.000 0.315 19 V C 0.587 176.663 176.094 -0.030 0.000 1.087 19 V CA -0.727 61.559 62.300 -0.023 0.000 0.982 19 V CB 1.235 33.041 31.823 -0.030 0.000 1.039 19 V HN 1.295 nan 8.190 nan 0.000 0.437 20 G N 1.486 110.268 108.800 -0.030 0.000 2.651 20 G HA2 0.512 4.473 3.960 0.003 0.000 0.260 20 G HA3 0.512 4.473 3.960 0.003 0.000 0.260 20 G C -1.395 173.476 174.900 -0.047 0.000 1.216 20 G CA -0.572 44.508 45.100 -0.033 0.000 0.913 20 G HN 0.735 nan 8.290 nan 0.000 0.535 21 P HA 0.081 nan 4.420 nan 0.000 0.235 21 P C 0.310 177.574 177.300 -0.061 0.000 1.177 21 P CA 0.741 63.809 63.100 -0.053 0.000 0.785 21 P CB 0.549 32.227 31.700 -0.037 0.000 0.885 22 D N -0.683 119.687 120.400 -0.050 0.000 2.354 22 D HA 0.023 4.665 4.640 0.003 0.000 0.209 22 D C 0.529 176.796 176.300 -0.056 0.000 1.015 22 D CA 0.105 54.076 54.000 -0.048 0.000 0.867 22 D CB -0.306 40.474 40.800 -0.034 0.000 0.933 22 D HN -0.050 nan 8.370 nan 0.000 0.520 23 V N 1.954 121.829 119.914 -0.064 0.000 2.720 23 V HA -0.014 4.108 4.120 0.003 0.000 0.307 23 V C 1.026 177.060 176.094 -0.100 0.000 1.071 23 V CA -0.194 62.063 62.300 -0.071 0.000 1.199 23 V CB 0.678 32.457 31.823 -0.073 0.000 0.900 23 V HN 0.234 nan 8.190 nan 0.000 0.494 24 S N 5.018 120.667 115.700 -0.084 0.000 2.603 24 S HA 0.362 4.834 4.470 0.003 0.000 0.268 24 S C 1.081 175.598 174.600 -0.138 0.000 1.317 24 S CA -0.624 57.520 58.200 -0.094 0.000 1.012 24 S CB 0.719 63.885 63.200 -0.056 0.000 0.926 24 S HN 0.494 nan 8.310 nan 0.000 0.539 25 I N 1.956 122.431 120.570 -0.159 0.000 2.194 25 I HA -0.157 4.015 4.170 0.003 0.000 0.246 25 I C 2.709 178.789 176.117 -0.061 0.000 1.093 25 I CA 1.657 62.841 61.300 -0.192 0.000 1.355 25 I CB -1.185 36.752 38.000 -0.105 0.000 1.046 25 I HN 0.952 nan 8.210 nan 0.000 0.413 26 G N 0.376 109.161 108.800 -0.025 0.000 2.442 26 G HA2 -0.248 3.714 3.960 0.003 0.000 0.219 26 G HA3 -0.248 3.714 3.960 0.003 0.000 0.219 26 G C 1.508 176.413 174.900 0.009 0.000 1.141 26 G CA 0.820 45.923 45.100 0.006 0.000 0.763 26 G HN 0.461 nan 8.290 nan 0.000 0.554 27 E N 0.327 120.517 120.200 -0.016 0.000 2.122 27 E HA 0.224 4.575 4.350 0.003 0.000 0.190 27 E C 2.898 179.501 176.600 0.005 0.000 0.977 27 E CA 0.409 56.806 56.400 -0.004 0.000 0.820 27 E CB -0.128 29.562 29.700 -0.016 0.000 0.770 27 E HN 0.356 nan 8.360 nan 0.000 0.462 28 A N 1.971 124.768 122.820 -0.038 0.000 1.884 28 A HA -0.277 4.045 4.320 0.003 0.000 0.219 28 A C 2.470 180.124 177.584 0.116 0.000 1.197 28 A CA 2.177 54.203 52.037 -0.019 0.000 0.637 28 A CB -1.039 17.810 19.000 -0.251 0.000 0.827 28 A HN 0.311 nan 8.150 nan 0.000 0.450 29 A N -0.833 122.071 122.820 0.140 0.000 1.940 29 A HA 0.054 4.375 4.320 0.003 0.000 0.219 29 A C 2.428 180.089 177.584 0.128 0.000 1.176 29 A CA 2.143 54.276 52.037 0.158 0.000 0.631 29 A CB -1.432 17.645 19.000 0.128 0.000 0.814 29 A HN 0.888 nan 8.150 nan 0.000 0.446 30 G N -1.622 107.236 108.800 0.097 0.000 2.422 30 G HA2 -0.107 3.855 3.960 0.003 0.000 0.218 30 G HA3 -0.107 3.855 3.960 0.003 0.000 0.218 30 G C 1.548 176.514 174.900 0.109 0.000 1.140 30 G CA 1.577 46.738 45.100 0.101 0.000 0.775 30 G HN 0.435 nan 8.290 nan 0.000 0.545 31 T N 1.344 115.964 114.554 0.111 0.000 2.770 31 T HA 0.012 4.364 4.350 0.003 0.000 0.263 31 T C 2.449 177.267 174.700 0.196 0.000 1.039 31 T CA 0.674 62.863 62.100 0.149 0.000 1.142 31 T CB -0.213 68.745 68.868 0.151 0.000 0.868 31 T HN 0.160 nan 8.240 nan 0.000 0.435 32 L N 0.465 121.793 121.223 0.174 0.000 2.089 32 L HA -0.221 4.121 4.340 0.003 0.000 0.213 32 L C 2.581 179.554 176.870 0.172 0.000 1.079 32 L CA 1.748 56.686 54.840 0.163 0.000 0.758 32 L CB -0.745 41.400 42.059 0.144 0.000 0.891 32 L HN 0.492 nan 8.230 nan 0.000 0.433 33 H N 0.031 119.136 119.070 0.058 0.000 2.355 33 H HA -0.047 4.509 4.556 0.001 0.000 0.303 33 H C 2.224 177.552 175.328 0.000 0.000 1.061 33 H CA 1.061 57.127 56.048 0.031 0.000 1.368 33 H CB 0.374 30.150 29.762 0.022 0.000 1.412 33 H HN 0.279 nan 8.280 nan 0.000 0.523 34 A N 1.283 123.980 122.820 -0.204 0.000 1.917 34 A HA -0.214 4.108 4.320 0.003 0.000 0.219 34 A C 1.875 179.250 177.584 -0.348 0.000 1.182 34 A CA 1.734 53.572 52.037 -0.330 0.000 0.633 34 A CB -0.798 18.017 19.000 -0.309 0.000 0.819 34 A HN 0.608 nan 8.150 nan 0.000 0.448 35 H N -0.836 118.197 119.070 -0.063 0.000 2.539 35 H HA 0.075 4.633 4.556 0.003 0.000 0.267 35 H C -0.126 175.184 175.328 -0.030 0.000 0.982 35 H CA 0.738 56.764 56.048 -0.037 0.000 1.146 35 H CB 0.303 30.058 29.762 -0.012 0.000 1.382 35 H HN 0.288 nan 8.280 nan 0.000 0.577 36 K N 0.684 121.107 120.400 0.038 0.000 3.148 36 K HA -0.161 4.161 4.320 0.003 0.000 0.267 36 K C 0.239 176.890 176.600 0.085 0.000 0.996 36 K CA 0.555 56.870 56.287 0.047 0.000 0.737 36 K CB -2.398 30.114 32.500 0.019 0.000 1.308 36 K HN 0.601 nan 8.250 nan 0.000 0.470 37 I N -5.605 115.027 120.570 0.102 0.000 3.108 37 I HA 0.669 4.841 4.170 0.003 0.000 0.312 37 I C 1.159 177.322 176.117 0.076 0.000 1.095 37 I CA -0.759 60.593 61.300 0.086 0.000 1.000 37 I CB 2.086 40.121 38.000 0.058 0.000 1.229 37 I HN -0.071 nan 8.210 nan 0.000 0.454 38 G N 1.159 110.002 108.800 0.073 0.000 3.126 38 G HA2 0.670 4.632 3.960 0.003 0.000 0.224 38 G HA3 0.670 4.632 3.960 0.003 0.000 0.224 38 G C 0.186 175.001 174.900 -0.140 0.000 1.142 38 G CA 0.473 45.602 45.100 0.048 0.000 0.759 38 G HN 1.007 nan 8.290 nan 0.000 0.550 39 A N -1.074 121.593 122.820 -0.255 0.000 2.609 39 A HA 0.772 5.093 4.320 0.003 0.000 0.291 39 A C -1.957 175.523 177.584 -0.173 0.000 1.096 39 A CA -0.519 51.302 52.037 -0.360 0.000 0.684 39 A CB 1.977 20.458 19.000 -0.866 0.000 1.282 39 A HN 0.562 nan 8.150 nan 0.000 0.412 40 V N 0.832 120.693 119.914 -0.088 0.000 2.752 40 V HA 0.442 4.564 4.120 0.003 0.000 0.302 40 V C -0.949 175.141 176.094 -0.007 0.000 1.133 40 V CA -0.448 61.840 62.300 -0.019 0.000 0.919 40 V CB 2.121 33.985 31.823 0.069 0.000 1.026 40 V HN 0.961 nan 8.190 nan 0.000 0.429 41 V N 5.842 125.736 119.914 -0.032 0.000 2.465 41 V HA 0.437 4.559 4.120 0.003 0.000 0.279 41 V C 0.050 176.135 176.094 -0.016 0.000 1.045 41 V CA -0.622 61.662 62.300 -0.027 0.000 0.938 41 V CB 1.529 33.329 31.823 -0.038 0.000 0.986 41 V HN 0.551 nan 8.190 nan 0.000 0.467 42 V N 5.104 125.012 119.914 -0.009 0.000 2.348 42 V HA 0.467 4.589 4.120 0.003 0.000 0.270 42 V C 0.529 176.612 176.094 -0.019 0.000 1.037 42 V CA -0.088 62.203 62.300 -0.015 0.000 0.872 42 V CB 1.103 32.918 31.823 -0.013 0.000 1.002 42 V HN 1.118 nan 8.190 nan 0.000 0.464 43 T N 0.609 115.151 114.554 -0.021 0.000 2.924 43 T HA 0.666 5.018 4.350 0.003 0.000 0.291 43 T C -0.619 174.070 174.700 -0.018 0.000 1.045 43 T CA -0.960 61.129 62.100 -0.019 0.000 1.015 43 T CB 2.160 71.017 68.868 -0.017 0.000 1.103 43 T HN 0.606 nan 8.240 nan 0.000 0.496 44 D N 0.655 121.046 120.400 -0.016 0.000 2.451 44 D HA 0.467 5.108 4.640 0.003 0.000 0.259 44 D C 1.606 177.899 176.300 -0.013 0.000 1.201 44 D CA -0.537 53.454 54.000 -0.015 0.000 1.028 44 D CB 0.201 40.993 40.800 -0.013 0.000 1.095 44 D HN 0.654 nan 8.370 nan 0.000 0.539 45 A N -0.318 122.495 122.820 -0.012 0.000 2.076 45 A HA -0.181 4.141 4.320 0.003 0.000 0.220 45 A C 1.298 178.877 177.584 -0.009 0.000 1.160 45 A CA 1.631 53.663 52.037 -0.010 0.000 0.653 45 A CB -0.561 18.433 19.000 -0.009 0.000 0.801 45 A HN 0.521 nan 8.150 nan 0.000 0.455 46 D N -2.322 118.072 120.400 -0.009 0.000 2.366 46 D HA 0.298 4.940 4.640 0.003 0.000 0.205 46 D C 1.397 177.693 176.300 -0.007 0.000 1.022 46 D CA 1.207 55.203 54.000 -0.007 0.000 0.868 46 D CB 0.366 41.161 40.800 -0.007 0.000 0.953 46 D HN 0.567 nan 8.370 nan 0.000 0.514 47 G N -0.075 108.720 108.800 -0.009 0.000 2.184 47 G HA2 -0.233 3.728 3.960 0.003 0.000 0.206 47 G HA3 -0.233 3.728 3.960 0.003 0.000 0.206 47 G C 0.265 175.160 174.900 -0.009 0.000 0.995 47 G CA 0.116 45.211 45.100 -0.009 0.000 0.651 47 G HN 0.226 nan 8.290 nan 0.000 0.511 48 V N 1.334 121.243 119.914 -0.009 0.000 2.649 48 V HA 0.503 4.625 4.120 0.003 0.000 0.292 48 V C 1.333 177.420 176.094 -0.012 0.000 1.055 48 V CA -0.729 61.565 62.300 -0.009 0.000 1.023 48 V CB 1.790 33.608 31.823 -0.008 0.000 0.992 48 V HN 0.227 nan 8.190 nan 0.000 0.480 49 V N 5.861 125.767 119.914 -0.012 0.000 2.479 49 V HA 0.089 4.211 4.120 0.003 0.000 0.281 49 V C 0.924 177.009 176.094 -0.015 0.000 1.031 49 V CA 0.386 62.677 62.300 -0.015 0.000 1.038 49 V CB 0.619 32.431 31.823 -0.017 0.000 0.981 49 V HN 0.736 nan 8.190 nan 0.000 0.478 50 L N 4.241 125.455 121.223 -0.015 0.000 2.575 50 L HA 0.542 4.884 4.340 0.003 0.000 0.228 50 L C 1.035 177.898 176.870 -0.011 0.000 1.075 50 L CA 0.786 55.618 54.840 -0.013 0.000 0.867 50 L CB 0.385 42.436 42.059 -0.014 0.000 1.097 50 L HN 0.847 nan 8.230 nan 0.000 0.485 51 G N -0.187 108.606 108.800 -0.012 0.000 2.315 51 G HA2 0.332 4.293 3.960 0.003 0.000 0.294 51 G HA3 0.332 4.293 3.960 0.003 0.000 0.294 51 G C -2.216 172.680 174.900 -0.006 0.000 1.300 51 G CA -0.508 44.587 45.100 -0.009 0.000 0.843 51 G HN -0.147 nan 8.290 nan 0.000 0.527 52 I N -0.385 120.186 120.570 0.001 0.000 2.582 52 I HA 0.828 5.000 4.170 0.003 0.000 0.292 52 I C -1.741 174.425 176.117 0.081 0.000 1.066 52 I CA -1.276 60.025 61.300 0.003 0.000 1.053 52 I CB 1.831 39.785 38.000 -0.076 0.000 1.241 52 I HN 0.576 nan 8.210 nan 0.000 0.421 53 F N 7.182 127.086 119.950 -0.076 0.000 2.518 53 F HA 0.668 5.197 4.527 0.003 0.000 0.323 53 F C -0.276 175.482 175.800 -0.071 0.000 1.129 53 F CA -0.082 57.885 58.000 -0.055 0.000 0.920 53 F CB 1.572 40.548 39.000 -0.039 0.000 1.160 53 F HN 0.583 nan 8.300 nan 0.000 0.440 54 T N 0.754 114.910 114.554 -0.663 0.000 2.905 54 T HA 0.310 4.661 4.350 0.003 0.000 0.283 54 T C 0.827 175.162 174.700 -0.608 0.000 1.031 54 T CA -0.190 61.615 62.100 -0.491 0.000 1.002 54 T CB 1.382 70.124 68.868 -0.210 0.000 1.200 54 T HN 0.709 nan 8.240 nan 0.000 0.560 55 E N 0.028 120.067 120.200 -0.268 0.000 2.273 55 E HA -0.237 4.115 4.350 0.003 0.000 0.198 55 E C 2.043 178.547 176.600 -0.159 0.000 1.002 55 E CA 0.899 57.200 56.400 -0.164 0.000 0.828 55 E CB -0.218 29.454 29.700 -0.047 0.000 0.747 55 E HN 0.514 nan 8.360 nan 0.000 0.491 56 R N 1.515 121.921 120.500 -0.157 0.000 2.075 56 R HA -0.084 4.258 4.340 0.003 0.000 0.226 56 R C 1.607 177.831 176.300 -0.127 0.000 1.114 56 R CA 1.773 57.814 56.100 -0.098 0.000 0.972 56 R CB -0.215 30.061 30.300 -0.040 0.000 0.869 56 R HN 0.153 nan 8.270 nan 0.000 0.437 57 D N 0.519 120.775 120.400 -0.239 0.000 2.182 57 D HA -0.181 4.461 4.640 0.003 0.000 0.201 57 D C 1.795 178.037 176.300 -0.097 0.000 0.986 57 D CA 1.033 54.920 54.000 -0.189 0.000 0.847 57 D CB -0.164 40.472 40.800 -0.274 0.000 0.942 57 D HN 0.175 nan 8.370 nan 0.000 0.467 58 L N 1.239 122.346 121.223 -0.194 0.000 1.970 58 L HA -0.192 4.150 4.340 0.003 0.000 0.212 58 L C 2.430 179.318 176.870 0.030 0.000 1.071 58 L CA 1.421 56.277 54.840 0.026 0.000 0.751 58 L CB -0.766 41.307 42.059 0.025 0.000 0.889 58 L HN -0.148 nan 8.230 nan 0.000 0.432 59 V N 0.399 120.308 119.914 -0.008 0.000 2.250 59 V HA -0.440 3.682 4.120 0.003 0.000 0.253 59 V C 2.670 178.772 176.094 0.013 0.000 1.065 59 V CA 2.639 64.939 62.300 0.001 0.000 1.039 59 V CB -0.984 30.834 31.823 -0.009 0.000 0.647 59 V HN 0.683 nan 8.190 nan 0.000 0.446 60 K N 0.471 120.877 120.400 0.011 0.000 2.147 60 K HA -0.110 4.212 4.320 0.003 0.000 0.205 60 K C 2.062 178.684 176.600 0.035 0.000 1.049 60 K CA 1.557 57.857 56.287 0.021 0.000 0.936 60 K CB -0.362 32.151 32.500 0.021 0.000 0.722 60 K HN 0.407 nan 8.250 nan 0.000 0.446 61 A N 1.126 123.979 122.820 0.054 0.000 1.855 61 A HA -0.106 4.216 4.320 0.003 0.000 0.215 61 A C 2.350 179.962 177.584 0.047 0.000 1.191 61 A CA 1.715 53.791 52.037 0.065 0.000 0.613 61 A CB -1.013 18.050 19.000 0.105 0.000 0.829 61 A HN 0.320 nan 8.150 nan 0.000 0.442 62 V N -1.569 118.372 119.914 0.044 0.000 2.548 62 V HA 0.019 4.141 4.120 0.003 0.000 0.249 62 V C 2.448 178.555 176.094 0.023 0.000 1.055 62 V CA 1.956 64.275 62.300 0.032 0.000 1.065 62 V CB -1.019 30.821 31.823 0.029 0.000 0.681 62 V HN 0.561 nan 8.190 nan 0.000 0.462 63 A N 1.003 123.836 122.820 0.021 0.000 1.883 63 A HA 0.016 4.338 4.320 0.003 0.000 0.217 63 A C 2.387 179.981 177.584 0.016 0.000 1.186 63 A CA 2.157 54.204 52.037 0.016 0.000 0.624 63 A CB -1.543 17.466 19.000 0.014 0.000 0.822 63 A HN 0.745 nan 8.150 nan 0.000 0.444 64 G N -1.595 107.217 108.800 0.020 0.000 2.394 64 G HA2 0.080 4.042 3.960 0.003 0.000 0.214 64 G HA3 0.080 4.042 3.960 0.003 0.000 0.214 64 G C 1.063 175.973 174.900 0.017 0.000 1.176 64 G CA 1.128 46.239 45.100 0.018 0.000 0.786 64 G HN 0.566 nan 8.290 nan 0.000 0.533 65 Q N -0.354 119.457 119.800 0.019 0.000 2.089 65 Q HA 0.428 4.770 4.340 0.003 0.000 0.248 65 Q C 0.942 176.951 176.000 0.015 0.000 0.828 65 Q CA 0.023 55.835 55.803 0.016 0.000 1.102 65 Q CB 0.697 29.445 28.738 0.015 0.000 1.221 65 Q HN 0.494 nan 8.270 nan 0.000 0.455 66 G N 1.788 110.597 108.800 0.016 0.000 2.582 66 G HA2 -0.360 3.602 3.960 0.003 0.000 0.300 66 G HA3 -0.360 3.602 3.960 0.003 0.000 0.300 66 G C 1.130 176.038 174.900 0.014 0.000 1.300 66 G CA 0.802 45.910 45.100 0.014 0.000 0.959 66 G HN 0.704 nan 8.290 nan 0.000 0.548 67 A N -0.859 121.968 122.820 0.011 0.000 1.986 67 A HA 0.166 4.487 4.320 0.003 0.000 0.220 67 A C 2.956 180.545 177.584 0.009 0.000 1.171 67 A CA 3.419 55.462 52.037 0.009 0.000 0.640 67 A CB -0.933 18.070 19.000 0.006 0.000 0.811 67 A HN 2.273 nan 8.150 nan 0.000 0.451 68 A N 0.134 122.958 122.820 0.008 0.000 2.121 68 A HA 0.024 4.346 4.320 0.003 0.000 0.218 68 A C 2.340 179.929 177.584 0.007 0.000 1.154 68 A CA 1.789 53.830 52.037 0.006 0.000 0.679 68 A CB -0.760 18.243 19.000 0.005 0.000 0.795 68 A HN 0.999 nan 8.150 nan 0.000 0.458 69 S N -0.014 115.694 115.700 0.013 0.000 2.453 69 S HA -0.022 4.450 4.470 0.003 0.000 0.231 69 S C 1.677 176.285 174.600 0.013 0.000 1.005 69 S CA 1.052 59.262 58.200 0.018 0.000 0.949 69 S CB -0.654 62.565 63.200 0.031 0.000 0.774 69 S HN 0.478 nan 8.310 nan 0.000 0.510 70 L N 0.535 121.765 121.223 0.012 0.000 2.275 70 L HA -0.022 4.319 4.340 0.003 0.000 0.215 70 L C 2.848 179.712 176.870 -0.010 0.000 1.119 70 L CA 0.767 55.610 54.840 0.006 0.000 0.790 70 L CB -0.498 41.567 42.059 0.009 0.000 0.919 70 L HN 0.314 nan 8.230 nan 0.000 0.443 71 Q N -0.116 119.679 119.800 -0.009 0.000 2.269 71 Q HA 0.028 4.370 4.340 0.003 0.000 0.201 71 Q C 0.742 176.728 176.000 -0.023 0.000 0.946 71 Q CA 0.579 56.373 55.803 -0.014 0.000 0.877 71 Q CB 0.026 28.759 28.738 -0.009 0.000 0.963 71 Q HN 0.578 nan 8.270 nan 0.000 0.472 72 Q N 0.965 120.751 119.800 -0.022 0.000 2.421 72 Q HA 0.111 4.453 4.340 0.003 0.000 0.255 72 Q C 0.110 176.077 176.000 -0.055 0.000 1.013 72 Q CA -0.078 55.707 55.803 -0.029 0.000 0.895 72 Q CB 0.678 29.406 28.738 -0.017 0.000 1.271 72 Q HN 0.065 nan 8.270 nan 0.000 0.460 73 S N 0.585 116.251 115.700 -0.056 0.000 2.565 73 S HA 0.023 4.494 4.470 0.003 0.000 0.276 73 S C 0.956 175.484 174.600 -0.120 0.000 1.326 73 S CA -0.660 57.492 58.200 -0.081 0.000 1.045 73 S CB 1.212 64.377 63.200 -0.058 0.000 0.918 73 S HN 0.564 nan 8.310 nan 0.000 0.505 74 V N 4.598 124.395 119.914 -0.195 0.000 2.660 74 V HA -0.139 3.983 4.120 0.003 0.000 0.257 74 V C 2.416 178.404 176.094 -0.176 0.000 1.088 74 V CA 2.575 64.679 62.300 -0.327 0.000 1.106 74 V CB -0.966 30.583 31.823 -0.455 0.000 0.686 74 V HN 1.026 nan 8.190 nan 0.000 0.481 75 S N -0.296 115.344 115.700 -0.099 0.000 2.402 75 S HA -0.144 4.328 4.470 0.003 0.000 0.229 75 S C 1.783 176.374 174.600 -0.016 0.000 1.021 75 S CA 1.565 59.738 58.200 -0.045 0.000 0.974 75 S CB -0.054 63.124 63.200 -0.038 0.000 0.800 75 S HN 0.748 nan 8.310 nan 0.000 0.484 76 V N -1.158 118.746 119.914 -0.016 0.000 3.306 76 V HA 0.367 4.489 4.120 0.003 0.000 0.264 76 V C 1.582 177.698 176.094 0.037 0.000 1.149 76 V CA 1.076 63.381 62.300 0.007 0.000 1.143 76 V CB -0.599 31.226 31.823 0.003 0.000 0.767 76 V HN 0.364 nan 8.190 nan 0.000 0.476 77 A N 0.758 123.616 122.820 0.062 0.000 2.288 77 A HA 0.520 4.842 4.320 0.003 0.000 0.216 77 A C 1.232 178.944 177.584 0.213 0.000 1.199 77 A CA 0.344 52.469 52.037 0.146 0.000 0.891 77 A CB -0.135 19.002 19.000 0.228 0.000 0.923 77 A HN 0.696 nan 8.150 nan 0.000 0.500 78 M N -0.147 119.564 119.600 0.184 0.000 2.241 78 M HA 0.375 4.857 4.480 0.003 0.000 0.335 78 M C -0.735 175.621 176.300 0.094 0.000 1.122 78 M CA 0.386 55.802 55.300 0.194 0.000 1.164 78 M CB 0.110 32.786 32.600 0.127 0.000 1.459 78 M HN -0.021 nan 8.290 nan 0.000 0.461 79 T N 3.235 117.826 114.554 0.062 0.000 2.727 79 T HA 0.182 4.533 4.350 0.003 0.000 0.295 79 T C 0.864 175.565 174.700 0.002 0.000 0.915 79 T CA -0.386 61.725 62.100 0.019 0.000 1.066 79 T CB 0.687 69.548 68.868 -0.012 0.000 0.891 79 T HN 0.700 nan 8.240 nan 0.000 0.516 80 K N 2.645 123.048 120.400 0.005 0.000 2.103 80 K HA 0.029 4.351 4.320 0.003 0.000 0.204 80 K C 0.946 177.538 176.600 -0.013 0.000 1.052 80 K CA 0.659 56.945 56.287 -0.002 0.000 0.945 80 K CB 0.146 32.648 32.500 0.003 0.000 0.722 80 K HN 0.458 nan 8.250 nan 0.000 0.443 81 N N 1.832 120.525 118.700 -0.012 0.000 2.555 81 N HA 0.065 4.807 4.740 0.003 0.000 0.244 81 N C -1.333 174.149 175.510 -0.046 0.000 1.114 81 N CA -0.170 52.871 53.050 -0.015 0.000 0.963 81 N CB 0.774 39.263 38.487 0.004 0.000 1.276 81 N HN -0.138 nan 8.380 nan 0.000 0.510 82 V N 3.139 123.016 119.914 -0.062 0.000 2.364 82 V HA 0.171 4.293 4.120 0.003 0.000 0.272 82 V C 0.751 176.786 176.094 -0.099 0.000 1.036 82 V CA -0.864 61.367 62.300 -0.116 0.000 0.880 82 V CB 1.083 32.846 31.823 -0.099 0.000 0.991 82 V HN 0.228 nan 8.190 nan 0.000 0.460 83 V N 5.139 124.966 119.914 -0.145 0.000 2.785 83 V HA 0.712 4.833 4.120 0.003 0.000 0.300 83 V C -0.011 176.063 176.094 -0.034 0.000 1.062 83 V CA -0.314 61.965 62.300 -0.035 0.000 1.029 83 V CB 1.361 33.249 31.823 0.109 0.000 1.024 83 V HN 0.957 nan 8.190 nan 0.000 0.477 84 R N 3.006 123.519 120.500 0.022 0.000 2.869 84 R HA 0.852 5.194 4.340 0.003 0.000 0.263 84 R C -0.856 175.474 176.300 0.050 0.000 1.066 84 R CA -0.126 55.989 56.100 0.024 0.000 0.960 84 R CB 1.838 32.145 30.300 0.012 0.000 1.221 84 R HN 1.071 nan 8.270 nan 0.000 0.474 85 C N -1.089 118.238 119.300 0.046 0.000 3.161 85 C HA 0.764 5.226 4.460 0.003 0.000 0.330 85 C C -1.060 173.957 174.990 0.046 0.000 1.396 85 C CA -0.813 58.234 59.018 0.047 0.000 1.536 85 C CB 1.580 29.350 27.740 0.051 0.000 1.978 85 C HN 0.681 nan 8.230 nan 0.000 0.454 86 Q N -1.312 118.516 119.800 0.046 0.000 2.496 86 Q HA 0.446 4.787 4.340 0.003 0.000 0.286 86 Q C 0.791 176.845 176.000 0.091 0.000 1.103 86 Q CA -0.651 55.198 55.803 0.076 0.000 0.813 86 Q CB 0.919 29.678 28.738 0.035 0.000 1.444 86 Q HN 0.802 nan 8.270 nan 0.000 0.443 87 H N 0.510 119.548 119.070 -0.055 0.000 2.457 87 H HA -0.099 4.459 4.556 0.004 0.000 0.297 87 H C 0.510 175.756 175.328 -0.138 0.000 1.092 87 H CA 1.445 57.457 56.048 -0.060 0.000 1.309 87 H CB 0.522 30.252 29.762 -0.054 0.000 1.382 87 H HN 0.525 nan 8.280 nan 0.000 0.535 88 N N 0.307 118.940 118.700 -0.111 0.000 2.204 88 N HA -0.024 4.718 4.740 0.003 0.000 0.219 88 N C -0.219 175.114 175.510 -0.296 0.000 1.151 88 N CA -0.135 52.650 53.050 -0.442 0.000 0.867 88 N CB 0.222 38.439 38.487 -0.449 0.000 1.043 88 N HN -0.124 nan 8.380 nan 0.000 0.516 89 S N 0.946 116.592 115.700 -0.089 0.000 2.568 89 S HA 0.177 4.649 4.470 0.003 0.000 0.282 89 S C 0.619 175.272 174.600 0.089 0.000 1.338 89 S CA -0.123 58.079 58.200 0.002 0.000 1.045 89 S CB 0.757 63.974 63.200 0.027 0.000 0.873 89 S HN 0.572 nan 8.310 nan 0.000 0.516 90 T N -0.254 114.372 114.554 0.121 0.000 2.895 90 T HA 0.326 4.677 4.350 0.003 0.000 0.283 90 T C 1.404 176.166 174.700 0.103 0.000 1.014 90 T CA -0.621 61.587 62.100 0.180 0.000 1.037 90 T CB 1.086 70.066 68.868 0.187 0.000 1.006 90 T HN 0.414 nan 8.240 nan 0.000 0.468 91 T N 2.410 117.019 114.554 0.092 0.000 2.634 91 T HA -0.254 4.098 4.350 0.003 0.000 0.256 91 T C 1.381 176.101 174.700 0.034 0.000 1.131 91 T CA 2.508 64.637 62.100 0.049 0.000 1.149 91 T CB -0.791 68.096 68.868 0.032 0.000 0.849 91 T HN 0.793 nan 8.240 nan 0.000 0.457 92 D N 0.765 121.186 120.400 0.035 0.000 2.104 92 D HA -0.092 4.549 4.640 0.003 0.000 0.194 92 D C 2.468 178.780 176.300 0.020 0.000 0.994 92 D CA 1.284 55.298 54.000 0.023 0.000 0.830 92 D CB -0.341 40.475 40.800 0.026 0.000 0.959 92 D HN 0.614 nan 8.370 nan 0.000 0.452 93 Q N -0.069 119.751 119.800 0.033 0.000 2.046 93 Q HA -0.116 4.226 4.340 0.003 0.000 0.200 93 Q C 2.302 178.316 176.000 0.022 0.000 0.975 93 Q CA 0.493 56.313 55.803 0.027 0.000 0.836 93 Q CB -0.137 28.623 28.738 0.037 0.000 0.896 93 Q HN 0.142 nan 8.270 nan 0.000 0.428 94 L N 0.851 122.094 121.223 0.033 0.000 1.991 94 L HA -0.263 4.079 4.340 0.003 0.000 0.221 94 L C 2.362 179.235 176.870 0.005 0.000 1.079 94 L CA 1.917 56.776 54.840 0.032 0.000 0.778 94 L CB -0.864 41.218 42.059 0.038 0.000 0.893 94 L HN 0.344 nan 8.230 nan 0.000 0.437 95 M N -1.547 118.050 119.600 -0.005 0.000 2.144 95 M HA -0.275 4.206 4.480 0.003 0.000 0.260 95 M C 2.051 178.323 176.300 -0.047 0.000 1.067 95 M CA 1.776 57.060 55.300 -0.027 0.000 1.095 95 M CB -0.543 32.045 32.600 -0.019 0.000 1.365 95 M HN 0.302 nan 8.290 nan 0.000 0.406 96 E N 0.452 120.631 120.200 -0.036 0.000 2.112 96 E HA -0.035 4.317 4.350 0.003 0.000 0.190 96 E C 1.877 178.428 176.600 -0.081 0.000 0.979 96 E CA 0.848 57.219 56.400 -0.049 0.000 0.814 96 E CB -0.054 29.629 29.700 -0.028 0.000 0.762 96 E HN 0.482 nan 8.360 nan 0.000 0.460 97 I N 0.474 121.005 120.570 -0.065 0.000 2.127 97 I HA -0.320 3.852 4.170 0.003 0.000 0.241 97 I C 2.408 178.346 176.117 -0.299 0.000 1.075 97 I CA 1.243 62.487 61.300 -0.093 0.000 1.334 97 I CB -0.281 37.741 38.000 0.036 0.000 1.040 97 I HN 0.141 nan 8.210 nan 0.000 0.405 98 M N 0.077 119.532 119.600 -0.242 0.000 2.149 98 M HA -0.182 4.300 4.480 0.003 0.000 0.261 98 M C 2.291 178.382 176.300 -0.348 0.000 1.064 98 M CA 2.008 57.095 55.300 -0.354 0.000 1.102 98 M CB -0.419 32.097 32.600 -0.140 0.000 1.369 98 M HN 0.275 nan 8.290 nan 0.000 0.408 99 T N -0.658 113.766 114.554 -0.217 0.000 2.770 99 T HA -0.024 4.328 4.350 0.003 0.000 0.263 99 T C 1.762 176.352 174.700 -0.183 0.000 1.039 99 T CA 1.421 63.422 62.100 -0.164 0.000 1.142 99 T CB -0.731 68.074 68.868 -0.105 0.000 0.868 99 T HN 0.590 nan 8.240 nan 0.000 0.435 100 G N 0.918 109.606 108.800 -0.186 0.000 2.402 100 G HA2 0.011 3.973 3.960 0.003 0.000 0.216 100 G HA3 0.011 3.973 3.960 0.003 0.000 0.216 100 G C 1.667 176.447 174.900 -0.199 0.000 1.162 100 G CA 0.834 45.843 45.100 -0.151 0.000 0.777 100 G HN 0.563 nan 8.290 nan 0.000 0.539 101 G N -0.839 107.734 108.800 -0.377 0.000 2.623 101 G HA2 0.088 4.050 3.960 0.003 0.000 0.214 101 G HA3 0.088 4.050 3.960 0.003 0.000 0.214 101 G C 0.923 175.585 174.900 -0.398 0.000 1.138 101 G CA 0.139 44.966 45.100 -0.456 0.000 0.794 101 G HN 0.378 nan 8.290 nan 0.000 0.535 102 R N -0.982 119.274 120.500 -0.407 0.000 3.209 102 R HA -0.171 4.171 4.340 0.003 0.000 0.252 102 R C -0.799 175.440 176.300 -0.101 0.000 0.958 102 R CA 0.895 56.869 56.100 -0.210 0.000 0.651 102 R CB -2.203 28.047 30.300 -0.082 0.000 1.142 102 R HN 0.609 nan 8.270 nan 0.000 0.441 103 F N -3.490 116.456 119.950 -0.008 0.000 2.715 103 F HA 0.601 5.129 4.527 0.002 0.000 0.318 103 F C 0.593 176.373 175.800 -0.034 0.000 1.141 103 F CA -1.422 56.576 58.000 -0.002 0.000 0.950 103 F CB 1.161 40.176 39.000 0.024 0.000 1.374 103 F HN -0.211 nan 8.300 nan 0.000 0.477 104 R N -1.063 119.627 120.500 0.316 0.000 2.549 104 R HA 0.273 4.614 4.340 0.003 0.000 0.344 104 R C -1.311 174.809 176.300 -0.299 0.000 0.979 104 R CA -0.455 55.616 56.100 -0.048 0.000 1.140 104 R CB 0.428 30.598 30.300 -0.217 0.000 1.377 104 R HN 0.737 nan 8.270 nan 0.000 0.541 105 H N -0.383 118.806 119.070 0.199 0.000 2.877 105 H HA 0.296 4.853 4.556 0.002 0.000 0.347 105 H C -1.221 174.134 175.328 0.044 0.000 1.042 105 H CA -0.852 55.241 56.048 0.074 0.000 1.276 105 H CB 2.503 32.266 29.762 0.001 0.000 1.681 105 H HN -0.096 nan 8.280 nan 0.000 0.521 106 V N 1.969 121.972 119.914 0.148 0.000 2.447 106 V HA 0.574 4.695 4.120 0.003 0.000 0.292 106 V C -3.070 173.052 176.094 0.047 0.000 1.021 106 V CA -2.475 59.873 62.300 0.080 0.000 0.850 106 V CB 1.688 33.605 31.823 0.156 0.000 1.005 106 V HN 0.469 nan 8.190 nan 0.000 0.426 107 P HA 0.187 nan 4.420 nan 0.000 0.266 107 P C -0.293 177.013 177.300 0.011 0.000 1.195 107 P CA 0.224 63.325 63.100 0.002 0.000 0.768 107 P CB 0.884 32.571 31.700 -0.022 0.000 0.838 108 V N 3.295 123.216 119.914 0.011 0.000 2.465 108 V HA 0.286 4.408 4.120 0.003 0.000 0.279 108 V C 0.576 176.696 176.094 0.044 0.000 1.045 108 V CA -0.032 62.281 62.300 0.021 0.000 0.938 108 V CB 0.838 32.651 31.823 -0.017 0.000 0.986 108 V HN 0.609 nan 8.190 nan 0.000 0.467 113 R N 0.008 120.510 120.500 0.004 0.000 2.732 113 R HA 0.592 4.934 4.340 0.003 0.000 0.278 113 R C -0.986 175.327 176.300 0.021 0.000 0.976 113 R CA -0.954 55.152 56.100 0.009 0.000 0.963 113 R CB 2.423 32.728 30.300 0.007 0.000 1.150 113 R HN 0.126 nan 8.270 nan 0.000 0.478 114 L N 1.366 122.598 121.223 0.016 0.000 2.360 114 L HA 0.246 4.588 4.340 0.003 0.000 0.276 114 L C 0.200 177.087 176.870 0.029 0.000 1.121 114 L CA 0.798 55.648 54.840 0.017 0.000 0.845 114 L CB 1.054 43.114 42.059 0.002 0.000 1.143 114 L HN 0.877 nan 8.230 nan 0.000 0.452 115 A N 3.543 126.389 122.820 0.043 0.000 2.630 115 A HA 0.744 5.066 4.320 0.003 0.000 0.287 115 A C 0.311 177.902 177.584 0.012 0.000 1.040 115 A CA 0.327 52.397 52.037 0.057 0.000 0.971 115 A CB -0.306 18.784 19.000 0.151 0.000 1.241 115 A HN 1.133 nan 8.150 nan 0.000 0.558 116 G N -0.688 108.109 108.800 -0.005 0.000 2.359 116 G HA2 0.419 4.381 3.960 0.003 0.000 0.293 116 G HA3 0.419 4.381 3.960 0.003 0.000 0.293 116 G C -1.729 173.163 174.900 -0.013 0.000 1.300 116 G CA -0.028 45.059 45.100 -0.022 0.000 0.888 116 G HN 0.805 nan 8.290 nan 0.000 0.541 117 I N -0.381 120.185 120.570 -0.007 0.000 2.692 117 I HA 0.587 4.758 4.170 0.003 0.000 0.293 117 I C -1.349 174.787 176.117 0.032 0.000 1.200 117 I CA -1.182 60.128 61.300 0.016 0.000 1.036 117 I CB 1.742 39.755 38.000 0.022 0.000 1.258 117 I HN 0.454 nan 8.210 nan 0.000 0.421 118 I N 5.702 126.300 120.570 0.048 0.000 2.433 118 I HA 0.411 4.583 4.170 0.003 0.000 0.292 118 I C 0.124 176.279 176.117 0.063 0.000 1.001 118 I CA -0.268 61.060 61.300 0.047 0.000 1.119 118 I CB 1.780 39.799 38.000 0.032 0.000 1.289 118 I HN 0.620 nan 8.210 nan 0.000 0.438 119 S N 5.450 121.172 115.700 0.037 0.000 2.607 119 S HA 0.483 4.955 4.470 0.003 0.000 0.303 119 S C 1.165 175.728 174.600 -0.063 0.000 1.086 119 S CA -0.688 57.487 58.200 -0.043 0.000 0.995 119 S CB 1.813 64.996 63.200 -0.028 0.000 1.084 119 S HN 0.604 nan 8.310 nan 0.000 0.507 120 I N 2.169 122.668 120.570 -0.119 0.000 2.236 120 I HA -0.124 4.047 4.170 0.003 0.000 0.249 120 I C 2.134 178.223 176.117 -0.048 0.000 1.102 120 I CA 2.271 63.526 61.300 -0.076 0.000 1.365 120 I CB -0.741 37.201 38.000 -0.096 0.000 1.051 120 I HN 0.942 nan 8.210 nan 0.000 0.420 121 G N -0.105 108.668 108.800 -0.045 0.000 2.418 121 G HA2 -0.262 3.700 3.960 0.003 0.000 0.217 121 G HA3 -0.262 3.700 3.960 0.003 0.000 0.217 121 G C 1.297 176.191 174.900 -0.009 0.000 1.158 121 G CA 1.028 46.117 45.100 -0.020 0.000 0.771 121 G HN 0.391 nan 8.290 nan 0.000 0.545 122 D N 0.472 120.869 120.400 -0.005 0.000 2.092 122 D HA -0.117 4.525 4.640 0.003 0.000 0.193 122 D C 2.821 179.121 176.300 -0.001 0.000 0.994 122 D CA 1.134 55.135 54.000 0.002 0.000 0.828 122 D CB -0.683 40.122 40.800 0.009 0.000 0.963 122 D HN 0.185 nan 8.370 nan 0.000 0.450 123 V N 1.273 121.185 119.914 -0.003 0.000 2.231 123 V HA -0.262 3.860 4.120 0.003 0.000 0.248 123 V C 2.785 178.876 176.094 -0.006 0.000 1.054 123 V CA 1.366 63.665 62.300 -0.002 0.000 1.015 123 V CB -0.724 31.097 31.823 -0.004 0.000 0.638 123 V HN 0.036 nan 8.190 nan 0.000 0.444 124 V N 0.406 120.313 119.914 -0.011 0.000 2.231 124 V HA -0.392 3.730 4.120 0.003 0.000 0.250 124 V C 2.499 178.589 176.094 -0.008 0.000 1.058 124 V CA 2.759 65.053 62.300 -0.011 0.000 1.022 124 V CB -0.829 30.986 31.823 -0.013 0.000 0.640 124 V HN 0.681 nan 8.190 nan 0.000 0.445 125 K N 0.460 120.857 120.400 -0.006 0.000 2.152 125 K HA -0.200 4.122 4.320 0.003 0.000 0.206 125 K C 2.074 178.671 176.600 -0.006 0.000 1.048 125 K CA 1.727 58.012 56.287 -0.004 0.000 0.933 125 K CB -0.347 32.152 32.500 -0.002 0.000 0.721 125 K HN 0.425 nan 8.250 nan 0.000 0.447 126 A N 1.811 124.628 122.820 -0.006 0.000 1.933 126 A HA -0.102 4.219 4.320 0.003 0.000 0.218 126 A C 1.867 179.444 177.584 -0.011 0.000 1.175 126 A CA 1.036 53.068 52.037 -0.008 0.000 0.628 126 A CB -0.346 18.650 19.000 -0.005 0.000 0.814 126 A HN 0.288 nan 8.150 nan 0.000 0.444 127 R N -0.082 120.412 120.500 -0.010 0.000 2.339 127 R HA 0.120 4.461 4.340 0.003 0.000 0.199 127 R C 0.716 177.009 176.300 -0.012 0.000 1.018 127 R CA 0.564 56.657 56.100 -0.012 0.000 1.036 127 R CB -0.938 29.355 30.300 -0.011 0.000 0.899 127 R HN 0.821 nan 8.270 nan 0.000 0.473 128 I N 0.000 120.564 120.570 -0.011 0.000 2.984 128 I HA 0.000 4.172 4.170 0.003 0.000 0.288 128 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 128 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 128 I HN 0.000 nan 8.210 nan 0.000 0.494