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 1fr2_1_B DATA FIRST_RESID 2 DATA SEQUENCE ESKRNKPGKA TGKGKPVGDK WLDDAGKDSG APIPDRIADK LRDKEFKSFD DATA SEQUENCE DFRKAVWEEV SKDPELSKNL NPSNKSSVSK GYSPFTPKNQ QVGGRKVYEL DATA SEQUENCE HHDKPISQGG EVYDMDNIRV TTPKRHIDIH R 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.602 176.600 0.004 0.000 1.382 2 E CA 0.000 56.406 56.400 0.009 0.000 0.976 2 E CB 0.000 29.708 29.700 0.013 0.000 0.812 3 S N -0.004 115.701 115.700 0.008 0.000 2.546 3 S HA 0.364 4.833 4.470 -0.001 0.000 0.274 3 S C 0.069 174.664 174.600 -0.009 0.000 1.121 3 S CA -0.489 57.707 58.200 -0.006 0.000 0.887 3 S CB 1.861 65.061 63.200 -0.001 0.000 1.094 3 S HN 0.216 nan 8.310 nan 0.000 0.474 4 K N 2.135 122.510 120.400 -0.042 0.000 2.211 4 K HA 0.003 4.322 4.320 -0.001 0.000 0.203 4 K C 1.934 178.498 176.600 -0.061 0.000 1.050 4 K CA 1.153 57.408 56.287 -0.053 0.000 0.945 4 K CB -0.083 32.360 32.500 -0.096 0.000 0.732 4 K HN 0.680 nan 8.250 nan 0.000 0.451 5 R N -0.514 119.938 120.500 -0.080 0.000 2.323 5 R HA 0.035 4.374 4.340 -0.001 0.000 0.198 5 R C 0.346 176.703 176.300 0.095 0.000 0.988 5 R CA 0.684 56.746 56.100 -0.064 0.000 1.041 5 R CB -0.105 30.145 30.300 -0.084 0.000 0.926 5 R HN 0.082 nan 8.270 nan 0.000 0.476 6 N N 0.891 119.646 118.700 0.092 0.000 2.235 6 N HA 0.019 4.758 4.740 -0.001 0.000 0.209 6 N C -0.573 175.024 175.510 0.145 0.000 1.122 6 N CA 0.127 53.257 53.050 0.134 0.000 0.845 6 N CB 0.535 39.079 38.487 0.096 0.000 1.004 6 N HN 0.124 nan 8.380 nan 0.000 0.499 7 K N 2.100 122.593 120.400 0.155 0.000 2.143 7 K HA 0.382 4.701 4.320 -0.001 0.000 0.272 7 K C -2.685 174.073 176.600 0.263 0.000 1.001 7 K CA -1.854 54.529 56.287 0.161 0.000 0.915 7 K CB 1.266 33.836 32.500 0.117 0.000 1.047 7 K HN -0.142 nan 8.250 nan 0.000 0.458 8 P HA 0.213 nan 4.420 nan 0.000 0.269 8 P C -0.719 176.616 177.300 0.058 0.000 1.215 8 P CA -0.114 63.058 63.100 0.120 0.000 0.780 8 P CB 0.770 32.499 31.700 0.048 0.000 0.898 9 G N 0.626 109.269 108.800 -0.261 0.000 2.601 9 G HA2 0.432 4.391 3.960 -0.001 0.000 0.291 9 G HA3 0.432 4.391 3.960 -0.001 0.000 0.291 9 G C -1.706 172.889 174.900 -0.508 0.000 1.456 9 G CA -0.734 44.148 45.100 -0.362 0.000 0.804 9 G HN 0.265 nan 8.290 nan 0.000 0.499 10 K N 0.169 120.427 120.400 -0.238 0.000 2.130 10 K HA 0.652 4.971 4.320 -0.001 0.000 0.268 10 K C 0.369 176.958 176.600 -0.018 0.000 0.983 10 K CA -0.376 55.835 56.287 -0.127 0.000 0.893 10 K CB 2.046 34.505 32.500 -0.068 0.000 1.066 10 K HN 0.688 nan 8.250 nan 0.000 0.450 11 A N 1.950 124.858 122.820 0.146 0.000 2.477 11 A HA 0.268 4.587 4.320 -0.001 0.000 0.246 11 A C 0.252 177.913 177.584 0.127 0.000 1.078 11 A CA 0.063 52.218 52.037 0.196 0.000 0.770 11 A CB -0.025 19.229 19.000 0.424 0.000 1.011 11 A HN 0.783 nan 8.150 nan 0.000 0.494 12 T N -0.878 113.734 114.554 0.096 0.000 2.864 12 T HA 0.880 5.229 4.350 -0.001 0.000 0.289 12 T C 0.124 174.861 174.700 0.061 0.000 1.082 12 T CA -0.063 62.079 62.100 0.069 0.000 1.009 12 T CB 1.327 70.226 68.868 0.052 0.000 1.234 12 T HN 2.619 nan 8.240 nan 0.000 0.526 13 G N 0.384 109.211 108.800 0.045 0.000 2.663 13 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.686 13 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.686 13 G C -0.146 174.775 174.900 0.034 0.000 1.288 13 G CA -0.105 45.017 45.100 0.037 0.000 0.836 13 G HN 0.844 nan 8.290 nan 0.000 0.584 14 K N 0.372 120.785 120.400 0.023 0.000 2.335 14 K HA 0.417 4.736 4.320 -0.001 0.000 0.195 14 K C 1.649 178.251 176.600 0.004 0.000 1.058 14 K CA 0.776 57.070 56.287 0.012 0.000 0.988 14 K CB 0.426 32.929 32.500 0.006 0.000 0.880 14 K HN 2.110 nan 8.250 nan 0.000 0.513 15 G N 2.161 110.968 108.800 0.011 0.000 2.697 15 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.240 15 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.240 15 G C -0.813 174.081 174.900 -0.010 0.000 1.346 15 G CA -0.286 44.815 45.100 0.001 0.000 0.887 15 G HN 0.198 nan 8.290 nan 0.000 0.569 16 K N -0.023 120.361 120.400 -0.027 0.000 2.536 16 K HA 0.514 4.834 4.320 -0.001 0.000 0.269 16 K C -2.964 173.601 176.600 -0.058 0.000 0.965 16 K CA -1.779 54.493 56.287 -0.025 0.000 0.860 16 K CB 2.716 35.219 32.500 0.004 0.000 1.423 16 K HN 0.307 nan 8.250 nan 0.000 0.438 17 P HA 0.024 nan 4.420 nan 0.000 0.271 17 P C -0.960 176.299 177.300 -0.068 0.000 1.216 17 P CA -0.440 62.621 63.100 -0.066 0.000 0.771 17 P CB 0.689 32.366 31.700 -0.038 0.000 0.864 18 V N 0.721 120.563 119.914 -0.120 0.000 3.074 18 V HA 0.984 5.103 4.120 -0.001 0.000 0.314 18 V C 0.021 176.084 176.094 -0.053 0.000 1.117 18 V CA -0.595 61.651 62.300 -0.090 0.000 1.014 18 V CB 1.851 33.513 31.823 -0.269 0.000 1.057 18 V HN 0.620 nan 8.190 nan 0.000 0.438 19 G N 0.117 108.935 108.800 0.029 0.000 3.119 19 G HA2 0.447 4.406 3.960 -0.001 0.000 0.206 19 G HA3 0.447 4.406 3.960 -0.001 0.000 0.206 19 G C -0.204 174.751 174.900 0.092 0.000 1.313 19 G CA 0.043 45.166 45.100 0.039 0.000 1.010 19 G HN 0.674 nan 8.290 nan 0.000 0.578 20 D N -0.423 120.026 120.400 0.081 0.000 2.310 20 D HA -0.027 4.613 4.640 -0.001 0.000 0.212 20 D C 1.719 178.097 176.300 0.130 0.000 0.965 20 D CA 0.777 54.838 54.000 0.101 0.000 0.879 20 D CB 0.277 41.117 40.800 0.067 0.000 0.921 20 D HN 0.305 nan 8.370 nan 0.000 0.510 21 K N -0.260 120.215 120.400 0.126 0.000 2.476 21 K HA -0.023 4.296 4.320 -0.001 0.000 0.196 21 K C 1.280 177.978 176.600 0.163 0.000 1.025 21 K CA -0.450 55.907 56.287 0.117 0.000 1.138 21 K CB 0.150 32.701 32.500 0.085 0.000 0.860 21 K HN 0.114 nan 8.250 nan 0.000 0.515 22 W N 1.596 122.896 121.300 -0.001 0.000 2.289 22 W HA -0.285 4.375 4.660 0.001 0.000 0.331 22 W C 1.081 177.586 176.519 -0.022 0.000 1.283 22 W CA 1.686 59.024 57.345 -0.012 0.000 1.252 22 W CB -0.539 28.909 29.460 -0.021 0.000 1.153 22 W HN 0.002 nan 8.180 nan 0.000 0.467 23 L N 0.322 121.371 121.223 -0.290 0.000 2.291 23 L HA -0.142 4.198 4.340 -0.001 0.000 0.214 23 L C 1.930 178.705 176.870 -0.159 0.000 1.120 23 L CA 1.561 56.057 54.840 -0.573 0.000 0.799 23 L CB -0.879 40.754 42.059 -0.709 0.000 0.925 23 L HN -0.043 nan 8.230 nan 0.000 0.446 24 D N 0.081 120.462 120.400 -0.032 0.000 2.144 24 D HA -0.190 4.449 4.640 -0.001 0.000 0.199 24 D C 1.647 177.961 176.300 0.024 0.000 0.984 24 D CA 1.084 55.103 54.000 0.031 0.000 0.834 24 D CB -0.080 40.746 40.800 0.044 0.000 0.955 24 D HN 0.195 nan 8.370 nan 0.000 0.465 25 D N 0.073 120.479 120.400 0.011 0.000 2.263 25 D HA -0.057 4.582 4.640 -0.001 0.000 0.208 25 D C 1.892 178.195 176.300 0.004 0.000 0.971 25 D CA 0.710 54.725 54.000 0.025 0.000 0.867 25 D CB -0.268 40.572 40.800 0.066 0.000 0.929 25 D HN 0.189 nan 8.370 nan 0.000 0.492 26 A N 0.362 123.159 122.820 -0.038 0.000 2.121 26 A HA 0.056 4.375 4.320 -0.001 0.000 0.218 26 A C 2.133 179.742 177.584 0.041 0.000 1.154 26 A CA 1.439 53.470 52.037 -0.010 0.000 0.679 26 A CB -0.448 18.544 19.000 -0.013 0.000 0.795 26 A HN 0.265 nan 8.150 nan 0.000 0.458 27 G N -0.860 107.966 108.800 0.043 0.000 3.141 27 G HA2 0.303 4.262 3.960 -0.001 0.000 0.218 27 G HA3 0.303 4.262 3.960 -0.001 0.000 0.218 27 G C 0.412 175.320 174.900 0.014 0.000 1.170 27 G CA -0.182 44.934 45.100 0.027 0.000 0.769 27 G HN 0.458 nan 8.290 nan 0.000 0.546 28 K N 0.409 120.818 120.400 0.014 0.000 2.435 28 K HA 0.383 4.702 4.320 -0.001 0.000 0.251 28 K C -0.316 176.289 176.600 0.009 0.000 0.954 28 K CA -0.895 55.399 56.287 0.012 0.000 0.820 28 K CB 2.124 34.636 32.500 0.020 0.000 1.292 28 K HN -0.094 nan 8.250 nan 0.000 0.436 29 D N 0.322 120.726 120.400 0.006 0.000 3.740 29 D HA -0.245 4.394 4.640 -0.001 0.000 0.147 29 D C 0.546 176.846 176.300 -0.000 0.000 0.885 29 D CA 1.638 55.642 54.000 0.007 0.000 1.051 29 D CB -0.802 40.009 40.800 0.018 0.000 0.480 29 D HN 0.507 nan 8.370 nan 0.000 0.469 30 S N 1.498 117.208 115.700 0.016 0.000 2.605 30 S HA 0.427 4.896 4.470 -0.001 0.000 0.217 30 S C 0.831 175.454 174.600 0.038 0.000 0.958 30 S CA 0.941 59.157 58.200 0.027 0.000 0.919 30 S CB 0.326 63.558 63.200 0.053 0.000 0.780 30 S HN 0.873 nan 8.310 nan 0.000 0.507 31 G N 1.020 109.833 108.800 0.021 0.000 2.712 31 G HA2 0.158 4.117 3.960 -0.001 0.000 0.683 31 G HA3 0.158 4.117 3.960 -0.001 0.000 0.683 31 G C -0.396 174.539 174.900 0.059 0.000 1.320 31 G CA -0.738 44.379 45.100 0.029 0.000 0.847 31 G HN 0.652 nan 8.290 nan 0.000 0.553 32 A N 1.469 124.323 122.820 0.057 0.000 2.304 32 A HA 0.915 5.234 4.320 -0.001 0.000 0.301 32 A C -1.307 176.400 177.584 0.205 0.000 1.132 32 A CA -0.698 51.415 52.037 0.127 0.000 0.819 32 A CB 0.865 19.900 19.000 0.057 0.000 1.094 32 A HN 0.845 nan 8.150 nan 0.000 0.492 33 P HA 0.188 nan 4.420 nan 0.000 0.274 33 P C -0.434 177.026 177.300 0.267 0.000 1.246 33 P CA -0.292 62.922 63.100 0.189 0.000 0.795 33 P CB 0.515 32.283 31.700 0.114 0.000 1.006 34 I N 1.871 122.533 120.570 0.153 0.000 2.598 34 I HA 0.091 4.260 4.170 -0.001 0.000 0.284 34 I C -1.952 174.134 176.117 -0.051 0.000 1.140 34 I CA -2.122 59.234 61.300 0.093 0.000 1.420 34 I CB -0.554 37.490 38.000 0.073 0.000 1.387 34 I HN 0.148 nan 8.210 nan 0.000 0.553 35 P HA 0.006 nan 4.420 nan 0.000 0.265 35 P C 0.341 177.520 177.300 -0.202 0.000 1.193 35 P CA -0.045 62.832 63.100 -0.372 0.000 0.765 35 P CB 0.470 31.764 31.700 -0.678 0.000 0.823 36 D N 4.032 124.344 120.400 -0.148 0.000 2.149 36 D HA -0.223 4.416 4.640 -0.001 0.000 0.198 36 D C 1.318 177.560 176.300 -0.096 0.000 0.990 36 D CA 1.673 55.618 54.000 -0.091 0.000 0.839 36 D CB -0.583 40.176 40.800 -0.068 0.000 0.948 36 D HN 0.356 nan 8.370 nan 0.000 0.460 37 R N -0.024 120.396 120.500 -0.133 0.000 2.091 37 R HA -0.044 4.296 4.340 -0.001 0.000 0.238 37 R C 2.315 178.547 176.300 -0.113 0.000 1.136 37 R CA 1.100 57.129 56.100 -0.119 0.000 0.959 37 R CB -0.307 29.905 30.300 -0.147 0.000 0.856 37 R HN 0.232 nan 8.270 nan 0.000 0.437 38 I N 0.873 121.350 120.570 -0.156 0.000 2.286 38 I HA -0.136 4.033 4.170 -0.001 0.000 0.245 38 I C 2.538 178.612 176.117 -0.071 0.000 1.104 38 I CA 1.210 62.425 61.300 -0.141 0.000 1.397 38 I CB -1.392 36.481 38.000 -0.212 0.000 1.072 38 I HN 0.156 nan 8.210 nan 0.000 0.417 39 A N 0.771 123.562 122.820 -0.049 0.000 1.908 39 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 39 A C 1.962 179.558 177.584 0.019 0.000 1.181 39 A CA 1.957 54.002 52.037 0.015 0.000 0.627 39 A CB -0.649 18.360 19.000 0.015 0.000 0.818 39 A HN 0.358 nan 8.150 nan 0.000 0.445 40 D N -0.190 120.205 120.400 -0.010 0.000 2.158 40 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 40 D C 1.818 178.121 176.300 0.006 0.000 0.995 40 D CA 1.501 55.499 54.000 -0.005 0.000 0.846 40 D CB -0.207 40.580 40.800 -0.021 0.000 0.941 40 D HN 0.550 nan 8.370 nan 0.000 0.456 41 K N -0.307 120.093 120.400 -0.001 0.000 2.305 41 K HA 0.138 4.457 4.320 -0.001 0.000 0.199 41 K C 1.950 178.578 176.600 0.048 0.000 1.047 41 K CA 0.202 56.494 56.287 0.008 0.000 0.976 41 K CB 0.438 32.929 32.500 -0.014 0.000 0.765 41 K HN 0.146 nan 8.250 nan 0.000 0.474 42 L N 0.156 121.429 121.223 0.084 0.000 2.463 42 L HA 0.118 4.458 4.340 -0.001 0.000 0.219 42 L C 0.738 177.740 176.870 0.221 0.000 1.088 42 L CA -0.161 54.798 54.840 0.199 0.000 0.849 42 L CB 0.067 42.265 42.059 0.232 0.000 1.012 42 L HN 0.017 nan 8.230 nan 0.000 0.468 43 R N 1.699 122.281 120.500 0.137 0.000 2.583 43 R HA -0.104 4.235 4.340 -0.001 0.000 0.274 43 R C 0.094 176.439 176.300 0.075 0.000 0.998 43 R CA 0.641 56.807 56.100 0.110 0.000 1.081 43 R CB 0.125 30.463 30.300 0.064 0.000 0.940 43 R HN 0.241 nan 8.270 nan 0.000 0.413 44 D N 0.497 120.934 120.400 0.062 0.000 2.946 44 D HA -0.173 4.466 4.640 -0.001 0.000 0.202 44 D C -0.623 175.650 176.300 -0.046 0.000 1.068 44 D CA 1.369 55.372 54.000 0.006 0.000 1.011 44 D CB -0.260 40.539 40.800 -0.003 0.000 1.105 44 D HN 0.531 nan 8.370 nan 0.000 0.425 45 K N 1.185 121.556 120.400 -0.048 0.000 2.270 45 K HA 0.250 4.569 4.320 -0.001 0.000 0.276 45 K C 0.446 176.783 176.600 -0.440 0.000 1.023 45 K CA 0.021 56.151 56.287 -0.262 0.000 0.955 45 K CB 1.214 33.514 32.500 -0.334 0.000 0.975 45 K HN 0.127 nan 8.250 nan 0.000 0.471 46 E N 2.779 122.665 120.200 -0.524 0.000 2.197 46 E HA 0.235 4.584 4.350 -0.001 0.000 0.281 46 E C -1.308 174.866 176.600 -0.711 0.000 0.995 46 E CA -0.531 55.590 56.400 -0.464 0.000 0.808 46 E CB 0.598 30.145 29.700 -0.255 0.000 1.093 46 E HN 0.249 nan 8.360 nan 0.000 0.394 47 F N 3.035 122.882 119.950 -0.172 0.000 2.532 47 F HA 0.318 4.844 4.527 -0.002 0.000 0.321 47 F C 0.845 176.624 175.800 -0.035 0.000 1.089 47 F CA -0.956 57.007 58.000 -0.062 0.000 0.926 47 F CB 1.594 40.619 39.000 0.041 0.000 1.168 47 F HN 0.399 nan 8.300 nan 0.000 0.459 48 K N 0.502 121.030 120.400 0.212 0.000 2.432 48 K HA 0.115 4.434 4.320 -0.001 0.000 0.196 48 K C -0.118 176.638 176.600 0.259 0.000 1.038 48 K CA 0.305 56.694 56.287 0.170 0.000 0.986 48 K CB 0.004 32.578 32.500 0.123 0.000 0.782 48 K HN 0.624 nan 8.250 nan 0.000 0.485 49 S N -2.518 113.410 115.700 0.379 0.000 2.587 49 S HA 0.246 4.716 4.470 -0.001 0.000 0.269 49 S C 0.183 175.099 174.600 0.528 0.000 1.154 49 S CA -0.928 57.523 58.200 0.418 0.000 0.824 49 S CB -0.112 63.248 63.200 0.267 0.000 1.118 49 S HN -0.057 nan 8.310 nan 0.000 0.462 50 F N 1.665 121.768 119.950 0.255 0.000 2.171 50 F HA 0.025 4.550 4.527 -0.002 0.000 0.300 50 F C 1.901 177.841 175.800 0.232 0.000 1.090 50 F CA 2.155 60.256 58.000 0.168 0.000 1.293 50 F CB -0.394 38.594 39.000 -0.020 0.000 1.013 50 F HN 0.879 nan 8.300 nan 0.000 0.486 51 D N -0.138 120.372 120.400 0.184 0.000 2.144 51 D HA -0.191 4.448 4.640 -0.001 0.000 0.199 51 D C 1.778 178.101 176.300 0.039 0.000 0.984 51 D CA 1.647 55.697 54.000 0.084 0.000 0.834 51 D CB -0.215 40.669 40.800 0.140 0.000 0.955 51 D HN 0.264 nan 8.370 nan 0.000 0.465 52 D N -0.681 119.793 120.400 0.124 0.000 2.144 52 D HA -0.152 4.487 4.640 -0.001 0.000 0.200 52 D C 1.785 178.080 176.300 -0.009 0.000 0.978 52 D CA 0.456 54.547 54.000 0.153 0.000 0.833 52 D CB -0.415 40.566 40.800 0.302 0.000 0.961 52 D HN 0.312 nan 8.370 nan 0.000 0.470 53 F N 2.214 121.939 119.950 -0.375 0.000 2.134 53 F HA -0.147 4.378 4.527 -0.003 0.000 0.299 53 F C 2.384 177.759 175.800 -0.709 0.000 1.097 53 F CA 1.333 58.719 58.000 -1.024 0.000 1.264 53 F CB -0.078 38.442 39.000 -0.799 0.000 1.001 53 F HN -0.239 nan 8.300 nan 0.000 0.479 54 R N 0.908 121.011 120.500 -0.663 0.000 2.073 54 R HA -0.224 4.116 4.340 -0.001 0.000 0.234 54 R C 2.498 178.584 176.300 -0.357 0.000 1.134 54 R CA 1.974 57.730 56.100 -0.573 0.000 0.952 54 R CB -0.514 29.621 30.300 -0.275 0.000 0.850 54 R HN 0.357 nan 8.270 nan 0.000 0.433 55 K N -0.055 120.260 120.400 -0.143 0.000 2.074 55 K HA -0.167 4.152 4.320 -0.001 0.000 0.209 55 K C 1.904 178.447 176.600 -0.094 0.000 1.048 55 K CA 1.658 57.950 56.287 0.008 0.000 0.926 55 K CB -0.213 32.326 32.500 0.065 0.000 0.713 55 K HN 0.290 nan 8.250 nan 0.000 0.444 56 A N 0.655 123.329 122.820 -0.243 0.000 1.898 56 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 56 A C 2.242 179.602 177.584 -0.373 0.000 1.181 56 A CA 1.527 53.432 52.037 -0.219 0.000 0.620 56 A CB -0.601 18.319 19.000 -0.134 0.000 0.819 56 A HN 0.180 nan 8.150 nan 0.000 0.442 57 V N -1.792 117.685 119.914 -0.729 0.000 2.252 57 V HA -0.336 3.783 4.120 -0.001 0.000 0.249 57 V C 2.299 178.073 176.094 -0.533 0.000 1.056 57 V CA 2.146 63.973 62.300 -0.789 0.000 1.022 57 V CB -1.096 30.016 31.823 -1.185 0.000 0.641 57 V HN 0.827 nan 8.190 nan 0.000 0.445 58 W N -0.010 121.208 121.300 -0.137 0.000 2.436 58 W HA -0.045 4.615 4.660 -0.000 0.000 0.284 58 W C 2.487 178.981 176.519 -0.042 0.000 1.225 58 W CA 0.675 57.991 57.345 -0.048 0.000 1.271 58 W CB -0.189 29.256 29.460 -0.025 0.000 1.114 58 W HN 0.254 nan 8.180 nan 0.000 0.559 59 E N 0.495 120.760 120.200 0.108 0.000 2.110 59 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 59 E C 1.920 178.534 176.600 0.024 0.000 0.988 59 E CA 1.098 57.530 56.400 0.053 0.000 0.804 59 E CB -0.199 29.512 29.700 0.020 0.000 0.745 59 E HN 0.256 nan 8.360 nan 0.000 0.458 60 E N 0.549 120.734 120.200 -0.026 0.000 2.106 60 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 60 E C 2.348 178.940 176.600 -0.014 0.000 0.984 60 E CA 0.526 56.902 56.400 -0.040 0.000 0.806 60 E CB -0.212 29.432 29.700 -0.094 0.000 0.750 60 E HN 0.116 nan 8.360 nan 0.000 0.458 61 V N 2.074 122.008 119.914 0.033 0.000 2.332 61 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 61 V C 2.661 178.823 176.094 0.113 0.000 1.055 61 V CA 2.122 64.493 62.300 0.118 0.000 1.038 61 V CB -0.869 31.171 31.823 0.363 0.000 0.651 61 V HN 0.352 nan 8.190 nan 0.000 0.450 62 S N 0.099 115.867 115.700 0.114 0.000 2.419 62 S HA -0.218 4.251 4.470 -0.001 0.000 0.233 62 S C 1.781 176.406 174.600 0.041 0.000 1.016 62 S CA 1.440 59.687 58.200 0.078 0.000 0.974 62 S CB -0.392 62.845 63.200 0.061 0.000 0.786 62 S HN 0.692 nan 8.310 nan 0.000 0.492 63 K N 0.617 121.033 120.400 0.025 0.000 2.393 63 K HA 0.177 4.496 4.320 -0.001 0.000 0.193 63 K C -0.143 176.456 176.600 -0.001 0.000 1.026 63 K CA 0.255 56.547 56.287 0.008 0.000 1.064 63 K CB 0.074 32.574 32.500 -0.000 0.000 0.833 63 K HN 0.305 nan 8.250 nan 0.000 0.521 64 D N 1.809 122.207 120.400 -0.003 0.000 2.443 64 D HA 0.085 4.724 4.640 -0.001 0.000 0.221 64 D C -1.640 174.656 176.300 -0.006 0.000 1.097 64 D CA -2.491 51.498 54.000 -0.019 0.000 0.865 64 D CB 1.519 42.289 40.800 -0.051 0.000 1.034 64 D HN -0.105 nan 8.370 nan 0.000 0.511 65 P HA -0.182 nan 4.420 nan 0.000 0.219 65 P C 1.046 178.348 177.300 0.004 0.000 1.146 65 P CA 0.776 63.879 63.100 0.005 0.000 0.808 65 P CB 0.669 32.370 31.700 0.002 0.000 0.779 66 E N 0.042 120.234 120.200 -0.013 0.000 2.204 66 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 66 E C 2.033 178.625 176.600 -0.012 0.000 0.989 66 E CA 1.025 57.413 56.400 -0.019 0.000 0.824 66 E CB -0.863 28.811 29.700 -0.043 0.000 0.756 66 E HN 0.255 nan 8.360 nan 0.000 0.477 67 L N -0.511 120.704 121.223 -0.014 0.000 2.316 67 L HA 0.065 4.404 4.340 -0.001 0.000 0.207 67 L C 2.302 179.235 176.870 0.106 0.000 1.070 67 L CA 0.841 55.698 54.840 0.028 0.000 0.820 67 L CB -0.333 41.698 42.059 -0.047 0.000 0.992 67 L HN 0.104 nan 8.230 nan 0.000 0.466 68 S N 0.618 116.366 115.700 0.080 0.000 2.481 68 S HA -0.162 4.308 4.470 -0.001 0.000 0.231 68 S C 1.815 176.458 174.600 0.073 0.000 0.996 68 S CA 0.740 58.994 58.200 0.091 0.000 0.942 68 S CB -0.411 62.830 63.200 0.069 0.000 0.768 68 S HN 0.513 nan 8.310 nan 0.000 0.520 69 K N 1.365 121.799 120.400 0.058 0.000 2.362 69 K HA 0.046 4.366 4.320 -0.001 0.000 0.200 69 K C 0.757 177.391 176.600 0.057 0.000 1.046 69 K CA 1.013 57.329 56.287 0.048 0.000 0.952 69 K CB -0.399 32.122 32.500 0.035 0.000 0.753 69 K HN 0.263 nan 8.250 nan 0.000 0.466 70 N N 0.711 119.459 118.700 0.079 0.000 2.268 70 N HA 0.082 4.821 4.740 -0.001 0.000 0.204 70 N C -0.845 174.713 175.510 0.081 0.000 1.124 70 N CA 0.071 53.171 53.050 0.083 0.000 0.838 70 N CB 0.343 38.897 38.487 0.110 0.000 0.994 70 N HN 0.096 nan 8.380 nan 0.000 0.489 71 L N 1.217 122.487 121.223 0.077 0.000 2.346 71 L HA 0.296 4.635 4.340 -0.001 0.000 0.276 71 L C 0.642 177.545 176.870 0.054 0.000 1.006 71 L CA -1.050 53.832 54.840 0.069 0.000 0.817 71 L CB 1.560 43.665 42.059 0.077 0.000 1.272 71 L HN 0.209 nan 8.230 nan 0.000 0.421 72 N N 2.709 121.437 118.700 0.047 0.000 2.327 72 N HA 0.278 5.018 4.740 -0.001 0.000 0.257 72 N C -2.053 173.475 175.510 0.030 0.000 1.281 72 N CA -1.027 52.043 53.050 0.033 0.000 0.942 72 N CB 0.524 39.026 38.487 0.025 0.000 1.199 72 N HN 0.331 nan 8.380 nan 0.000 0.532 73 P HA -0.149 nan 4.420 nan 0.000 0.216 73 P C 0.962 178.272 177.300 0.018 0.000 1.154 73 P CA 1.493 64.603 63.100 0.017 0.000 0.865 73 P CB 0.052 31.757 31.700 0.008 0.000 0.789 74 S N -1.222 114.485 115.700 0.012 0.000 2.387 74 S HA -0.093 4.376 4.470 -0.001 0.000 0.226 74 S C 1.804 176.431 174.600 0.046 0.000 1.026 74 S CA 0.996 59.203 58.200 0.011 0.000 0.972 74 S CB -0.891 62.294 63.200 -0.026 0.000 0.814 74 S HN 0.182 nan 8.310 nan 0.000 0.477 75 N N 1.290 120.026 118.700 0.060 0.000 2.270 75 N HA 0.046 4.785 4.740 -0.001 0.000 0.181 75 N C 1.508 177.058 175.510 0.067 0.000 1.016 75 N CA 0.731 53.837 53.050 0.093 0.000 0.870 75 N CB -0.096 38.449 38.487 0.096 0.000 0.979 75 N HN 0.404 nan 8.380 nan 0.000 0.431 76 K N 0.182 120.613 120.400 0.052 0.000 2.063 76 K HA -0.010 4.309 4.320 -0.001 0.000 0.208 76 K C 2.038 178.656 176.600 0.030 0.000 1.048 76 K CA 1.101 57.414 56.287 0.043 0.000 0.928 76 K CB -0.059 32.462 32.500 0.035 0.000 0.713 76 K HN 0.038 nan 8.250 nan 0.000 0.442 77 S N 0.583 116.300 115.700 0.028 0.000 2.370 77 S HA -0.173 4.296 4.470 -0.001 0.000 0.226 77 S C 2.076 176.677 174.600 0.002 0.000 1.033 77 S CA 1.462 59.669 58.200 0.012 0.000 1.011 77 S CB -0.266 62.948 63.200 0.023 0.000 0.852 77 S HN 0.325 nan 8.310 nan 0.000 0.457 78 S N 1.163 116.900 115.700 0.061 0.000 2.353 78 S HA -0.126 4.343 4.470 -0.001 0.000 0.222 78 S C 2.105 176.699 174.600 -0.011 0.000 1.035 78 S CA 1.718 59.978 58.200 0.100 0.000 1.025 78 S CB -0.514 62.806 63.200 0.199 0.000 0.902 78 S HN 0.465 nan 8.310 nan 0.000 0.440 79 V N 1.402 121.323 119.914 0.011 0.000 2.759 79 V HA -0.004 4.116 4.120 -0.001 0.000 0.256 79 V C 2.359 178.461 176.094 0.014 0.000 1.080 79 V CA 1.812 64.141 62.300 0.048 0.000 1.101 79 V CB -1.462 30.440 31.823 0.131 0.000 0.698 79 V HN 0.662 nan 8.190 nan 0.000 0.477 80 S N 0.344 116.025 115.700 -0.031 0.000 2.419 80 S HA -0.128 4.342 4.470 -0.001 0.000 0.233 80 S C 1.773 176.298 174.600 -0.126 0.000 1.016 80 S CA 1.020 59.190 58.200 -0.051 0.000 0.974 80 S CB -0.504 62.669 63.200 -0.044 0.000 0.786 80 S HN 0.619 nan 8.310 nan 0.000 0.492 81 K N 0.810 121.043 120.400 -0.278 0.000 2.444 81 K HA 0.238 4.557 4.320 -0.001 0.000 0.193 81 K C 1.415 177.779 176.600 -0.394 0.000 1.024 81 K CA 0.633 56.617 56.287 -0.505 0.000 1.077 81 K CB -0.350 31.431 32.500 -1.197 0.000 0.833 81 K HN 0.622 nan 8.250 nan 0.000 0.517 82 G N 1.402 110.116 108.800 -0.144 0.000 2.143 82 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.249 82 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.249 82 G C -0.271 174.779 174.900 0.250 0.000 0.981 82 G CA -0.045 45.100 45.100 0.076 0.000 0.665 82 G HN 0.138 nan 8.290 nan 0.000 0.528 83 Y N 0.921 121.249 120.300 0.047 0.000 2.301 83 Y HA 0.682 5.231 4.550 -0.002 0.000 0.325 83 Y C 1.075 176.788 175.900 -0.312 0.000 1.203 83 Y CA -1.456 56.607 58.100 -0.063 0.000 1.255 83 Y CB 1.065 39.486 38.460 -0.066 0.000 1.232 83 Y HN 0.133 nan 8.280 nan 0.000 0.501 84 S N 4.870 120.343 115.700 -0.379 0.000 2.562 84 S HA 0.245 4.714 4.470 -0.001 0.000 0.281 84 S C -2.341 171.810 174.600 -0.748 0.000 1.333 84 S CA -1.213 56.315 58.200 -1.120 0.000 1.052 84 S CB 0.119 62.906 63.200 -0.689 0.000 0.884 84 S HN 0.386 nan 8.310 nan 0.000 0.506 85 P HA 0.206 nan 4.420 nan 0.000 0.274 85 P C -0.761 176.414 177.300 -0.208 0.000 1.237 85 P CA -0.386 62.540 63.100 -0.290 0.000 0.793 85 P CB 0.277 31.850 31.700 -0.211 0.000 0.977 86 F N 0.422 120.325 119.950 -0.077 0.000 2.443 86 F HA 0.194 4.721 4.527 -0.001 0.000 0.353 86 F C 1.850 177.565 175.800 -0.141 0.000 1.101 86 F CA 0.369 58.294 58.000 -0.124 0.000 1.226 86 F CB 0.329 39.276 39.000 -0.088 0.000 1.140 86 F HN 0.257 nan 8.300 nan 0.000 0.557 87 T N 1.094 115.491 114.554 -0.261 0.000 2.847 87 T HA 0.502 4.851 4.350 -0.001 0.000 0.279 87 T C -2.588 172.057 174.700 -0.092 0.000 0.984 87 T CA -2.150 59.720 62.100 -0.383 0.000 0.988 87 T CB 1.168 69.602 68.868 -0.724 0.000 1.040 87 T HN 0.184 nan 8.240 nan 0.000 0.528 88 P HA 0.186 nan 4.420 nan 0.000 0.269 88 P C 0.778 178.058 177.300 -0.033 0.000 1.215 88 P CA -0.540 62.551 63.100 -0.015 0.000 0.780 88 P CB 0.537 32.237 31.700 0.000 0.000 0.898 89 K N 3.043 123.432 120.400 -0.019 0.000 2.089 89 K HA -0.273 4.046 4.320 -0.001 0.000 0.210 89 K C 1.219 177.803 176.600 -0.027 0.000 1.048 89 K CA 2.354 58.629 56.287 -0.020 0.000 0.926 89 K CB -0.399 32.090 32.500 -0.017 0.000 0.714 89 K HN 0.490 nan 8.250 nan 0.000 0.448 90 N N -0.043 118.643 118.700 -0.023 0.000 2.573 90 N HA -0.136 4.603 4.740 -0.001 0.000 0.187 90 N C 0.923 176.415 175.510 -0.031 0.000 1.107 90 N CA 0.872 53.909 53.050 -0.022 0.000 0.918 90 N CB 0.110 38.589 38.487 -0.014 0.000 0.966 90 N HN 0.256 nan 8.380 nan 0.000 0.448 91 Q N -0.257 119.512 119.800 -0.051 0.000 2.247 91 Q HA 0.192 4.531 4.340 -0.001 0.000 0.211 91 Q C -0.264 175.681 176.000 -0.092 0.000 0.861 91 Q CA 0.135 55.895 55.803 -0.072 0.000 0.949 91 Q CB 0.520 29.197 28.738 -0.101 0.000 1.115 91 Q HN 0.646 nan 8.270 nan 0.000 0.507 92 Q N 0.194 119.950 119.800 -0.074 0.000 2.260 92 Q HA 0.422 4.761 4.340 -0.001 0.000 0.242 92 Q C -0.620 175.354 176.000 -0.044 0.000 0.932 92 Q CA -0.318 55.444 55.803 -0.067 0.000 0.891 92 Q CB 2.006 30.719 28.738 -0.042 0.000 1.222 92 Q HN -0.155 nan 8.270 nan 0.000 0.453 93 V N 2.359 122.249 119.914 -0.040 0.000 2.340 93 V HA 0.396 4.515 4.120 -0.001 0.000 0.277 93 V C 0.712 176.792 176.094 -0.023 0.000 1.017 93 V CA 0.290 62.573 62.300 -0.028 0.000 0.820 93 V CB 0.289 32.097 31.823 -0.026 0.000 1.028 93 V HN 1.094 nan 8.190 nan 0.000 0.436 94 G N 4.882 113.672 108.800 -0.018 0.000 2.660 94 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.321 94 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.321 94 G C 1.111 176.005 174.900 -0.010 0.000 1.246 94 G CA 0.605 45.697 45.100 -0.013 0.000 1.000 94 G HN 1.389 nan 8.290 nan 0.000 0.550 95 G N 0.224 109.017 108.800 -0.011 0.000 2.848 95 G HA2 0.289 4.248 3.960 -0.001 0.000 0.208 95 G HA3 0.289 4.248 3.960 -0.001 0.000 0.208 95 G C 0.880 175.767 174.900 -0.021 0.000 1.152 95 G CA 0.799 45.894 45.100 -0.008 0.000 0.789 95 G HN 0.663 nan 8.290 nan 0.000 0.531 96 R N 0.618 121.099 120.500 -0.031 0.000 2.235 96 R HA 0.365 4.704 4.340 -0.001 0.000 0.338 96 R C 0.404 176.660 176.300 -0.074 0.000 1.087 96 R CA -0.079 55.990 56.100 -0.052 0.000 0.948 96 R CB 0.728 31.006 30.300 -0.037 0.000 1.099 96 R HN 0.103 nan 8.270 nan 0.000 0.483 97 K N 0.992 121.328 120.400 -0.108 0.000 2.440 97 K HA 0.091 4.410 4.320 -0.001 0.000 0.207 97 K C 0.392 176.820 176.600 -0.287 0.000 1.112 97 K CA 0.072 56.302 56.287 -0.095 0.000 1.036 97 K CB 1.220 33.790 32.500 0.117 0.000 0.935 97 K HN 0.349 nan 8.250 nan 0.000 0.564 98 V N -1.813 117.853 119.914 -0.413 0.000 2.994 98 V HA 0.459 4.578 4.120 -0.001 0.000 0.318 98 V C -0.307 175.552 176.094 -0.391 0.000 1.085 98 V CA -1.230 60.744 62.300 -0.543 0.000 0.998 98 V CB 0.670 32.105 31.823 -0.646 0.000 1.063 98 V HN -0.016 nan 8.190 nan 0.000 0.447 99 Y N 0.816 120.940 120.300 -0.293 0.000 2.578 99 Y HA 0.362 4.912 4.550 -0.000 0.000 0.339 99 Y C 0.889 176.781 175.900 -0.013 0.000 1.231 99 Y CA 0.542 58.554 58.100 -0.147 0.000 1.461 99 Y CB 0.327 38.691 38.460 -0.161 0.000 1.323 99 Y HN 0.688 nan 8.280 nan 0.000 0.590 100 E N 2.750 123.058 120.200 0.180 0.000 2.238 100 E HA 0.429 4.778 4.350 -0.001 0.000 0.267 100 E C -1.210 175.468 176.600 0.130 0.000 0.887 100 E CA -0.839 55.659 56.400 0.163 0.000 0.769 100 E CB 1.871 31.664 29.700 0.154 0.000 1.187 100 E HN 0.431 nan 8.360 nan 0.000 0.416 101 L N 2.650 123.993 121.223 0.201 0.000 2.326 101 L HA 0.349 4.689 4.340 -0.001 0.000 0.278 101 L C -0.171 176.733 176.870 0.058 0.000 1.092 101 L CA -0.357 54.584 54.840 0.168 0.000 0.810 101 L CB 0.342 42.594 42.059 0.321 0.000 1.153 101 L HN 0.553 nan 8.230 nan 0.000 0.439 102 H N 1.253 120.212 119.070 -0.185 0.000 2.637 102 H HA 0.422 4.977 4.556 -0.002 0.000 0.363 102 H C -1.259 173.929 175.328 -0.234 0.000 1.131 102 H CA -0.718 55.214 56.048 -0.193 0.000 1.183 102 H CB 1.186 30.771 29.762 -0.296 0.000 1.637 102 H HN 0.489 nan 8.280 nan 0.000 0.531 103 H N 3.077 121.792 119.070 -0.591 0.000 2.552 103 H HA 0.119 4.675 4.556 -0.002 0.000 0.311 103 H C 0.338 175.216 175.328 -0.749 0.000 1.071 103 H CA -0.254 55.477 56.048 -0.529 0.000 1.307 103 H CB 1.320 30.872 29.762 -0.350 0.000 1.416 103 H HN 0.818 nan 8.280 nan 0.000 0.464 104 D N 2.519 122.709 120.400 -0.350 0.000 2.084 104 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 104 D C 0.460 176.711 176.300 -0.082 0.000 0.990 104 D CA 1.138 55.038 54.000 -0.166 0.000 0.826 104 D CB 0.311 41.092 40.800 -0.033 0.000 0.971 104 D HN 0.383 nan 8.370 nan 0.000 0.453 105 K N 0.252 120.618 120.400 -0.056 0.000 2.276 105 K HA 0.256 4.576 4.320 -0.001 0.000 0.285 105 K C -2.571 173.999 176.600 -0.049 0.000 1.062 105 K CA -1.965 54.300 56.287 -0.036 0.000 0.918 105 K CB 1.329 33.812 32.500 -0.029 0.000 1.055 105 K HN -0.088 nan 8.250 nan 0.000 0.477 106 P HA -0.065 nan 4.420 nan 0.000 0.264 106 P C 0.439 177.680 177.300 -0.099 0.000 1.183 106 P CA 0.296 63.379 63.100 -0.028 0.000 0.763 106 P CB 0.448 32.159 31.700 0.018 0.000 0.807 107 I N 1.736 122.193 120.570 -0.189 0.000 2.454 107 I HA -0.279 3.890 4.170 -0.001 0.000 0.254 107 I C 2.170 178.200 176.117 -0.145 0.000 1.156 107 I CA 1.894 63.044 61.300 -0.251 0.000 1.433 107 I CB -0.530 37.230 38.000 -0.400 0.000 1.082 107 I HN 0.422 nan 8.210 nan 0.000 0.432 108 S N 0.351 115.993 115.700 -0.098 0.000 2.399 108 S HA -0.230 4.239 4.470 -0.001 0.000 0.231 108 S C 1.736 176.307 174.600 -0.049 0.000 1.022 108 S CA 0.910 59.073 58.200 -0.063 0.000 0.983 108 S CB -0.381 62.797 63.200 -0.037 0.000 0.803 108 S HN 0.549 nan 8.310 nan 0.000 0.480 109 Q N 0.598 120.371 119.800 -0.045 0.000 2.247 109 Q HA 0.364 4.703 4.340 -0.001 0.000 0.205 109 Q C 0.956 176.931 176.000 -0.042 0.000 0.896 109 Q CA 0.201 55.984 55.803 -0.034 0.000 0.950 109 Q CB 0.286 29.011 28.738 -0.022 0.000 1.054 109 Q HN 0.806 nan 8.270 nan 0.000 0.482 110 G N 0.129 108.894 108.800 -0.060 0.000 2.141 110 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.231 110 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.231 110 G C 0.351 175.209 174.900 -0.070 0.000 0.984 110 G CA -0.391 44.673 45.100 -0.059 0.000 0.660 110 G HN 0.512 nan 8.290 nan 0.000 0.525 111 G N -0.145 108.601 108.800 -0.090 0.000 2.491 111 G HA2 0.454 4.414 3.960 -0.001 0.000 0.242 111 G HA3 0.454 4.414 3.960 -0.001 0.000 0.242 111 G C 0.153 174.970 174.900 -0.139 0.000 1.266 111 G CA -0.240 44.802 45.100 -0.097 0.000 0.844 111 G HN 0.278 nan 8.290 nan 0.000 0.571 112 E N 1.177 121.322 120.200 -0.093 0.000 2.344 112 E HA 0.051 4.400 4.350 -0.001 0.000 0.270 112 E C 1.378 177.881 176.600 -0.162 0.000 1.021 112 E CA -0.381 55.965 56.400 -0.090 0.000 0.887 112 E CB 1.726 31.414 29.700 -0.020 0.000 0.997 112 E HN 0.147 nan 8.360 nan 0.000 0.429 113 V N 2.940 122.695 119.914 -0.264 0.000 2.379 113 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 113 V C 0.998 176.886 176.094 -0.343 0.000 1.044 113 V CA 1.623 63.620 62.300 -0.506 0.000 1.036 113 V CB -0.431 30.979 31.823 -0.689 0.000 0.664 113 V HN 0.652 nan 8.190 nan 0.000 0.453 114 Y N -1.731 118.534 120.300 -0.058 0.000 2.557 114 Y HA 0.342 4.890 4.550 -0.002 0.000 0.247 114 Y C 0.724 176.512 175.900 -0.187 0.000 1.164 114 Y CA -0.711 57.267 58.100 -0.205 0.000 1.218 114 Y CB 0.532 38.919 38.460 -0.121 0.000 1.210 114 Y HN 0.115 nan 8.280 nan 0.000 0.529 115 D N 1.048 121.467 120.400 0.031 0.000 2.325 115 D HA 0.091 4.730 4.640 -0.001 0.000 0.251 115 D C 0.876 177.179 176.300 0.005 0.000 1.196 115 D CA 0.215 54.230 54.000 0.025 0.000 0.866 115 D CB 0.974 41.790 40.800 0.027 0.000 1.101 115 D HN 0.307 nan 8.370 nan 0.000 0.476 116 M N 1.990 121.602 119.600 0.021 0.000 2.476 116 M HA -0.084 4.396 4.480 -0.001 0.000 0.262 116 M C 0.840 177.166 176.300 0.044 0.000 1.079 116 M CA 0.622 55.954 55.300 0.052 0.000 1.104 116 M CB 0.236 32.905 32.600 0.115 0.000 1.409 116 M HN 0.245 nan 8.290 nan 0.000 0.467 117 D N 0.140 120.559 120.400 0.031 0.000 2.348 117 D HA -0.076 4.563 4.640 -0.001 0.000 0.216 117 D C 1.072 177.383 176.300 0.017 0.000 0.970 117 D CA 0.917 54.932 54.000 0.025 0.000 0.889 117 D CB -0.259 40.554 40.800 0.021 0.000 0.912 117 D HN 0.320 nan 8.370 nan 0.000 0.524 118 N N -0.042 118.665 118.700 0.011 0.000 2.230 118 N HA 0.112 4.852 4.740 -0.001 0.000 0.202 118 N C -0.408 175.076 175.510 -0.043 0.000 1.119 118 N CA 0.010 53.059 53.050 -0.002 0.000 0.851 118 N CB 0.470 38.966 38.487 0.016 0.000 0.990 118 N HN 0.022 nan 8.380 nan 0.000 0.497 119 I N 0.718 121.266 120.570 -0.037 0.000 2.493 119 I HA 0.452 4.622 4.170 -0.001 0.000 0.298 119 I C -0.074 176.044 176.117 0.002 0.000 0.998 119 I CA -0.964 60.285 61.300 -0.086 0.000 1.137 119 I CB 1.548 39.541 38.000 -0.011 0.000 1.310 119 I HN -0.163 nan 8.210 nan 0.000 0.445 120 R N 3.964 124.470 120.500 0.008 0.000 2.795 120 R HA 0.621 4.960 4.340 -0.001 0.000 0.275 120 R C -1.289 175.060 176.300 0.082 0.000 0.981 120 R CA -0.988 55.164 56.100 0.087 0.000 0.917 120 R CB 2.297 32.685 30.300 0.147 0.000 1.202 120 R HN 0.289 nan 8.270 nan 0.000 0.469 121 V N 1.849 121.810 119.914 0.080 0.000 2.432 121 V HA 0.423 4.542 4.120 -0.001 0.000 0.275 121 V C 0.510 176.618 176.094 0.023 0.000 1.043 121 V CA -0.360 61.966 62.300 0.043 0.000 0.925 121 V CB 1.297 33.069 31.823 -0.084 0.000 0.985 121 V HN 0.966 nan 8.190 nan 0.000 0.466 122 T N 0.360 114.942 114.554 0.045 0.000 2.916 122 T HA 0.640 4.989 4.350 -0.001 0.000 0.292 122 T C -0.086 174.677 174.700 0.104 0.000 1.055 122 T CA -0.512 61.601 62.100 0.022 0.000 1.009 122 T CB 1.816 70.608 68.868 -0.126 0.000 1.118 122 T HN 0.747 nan 8.240 nan 0.000 0.497 123 T N -0.430 114.156 114.554 0.052 0.000 2.882 123 T HA 0.401 4.750 4.350 -0.001 0.000 0.287 123 T C -1.853 172.829 174.700 -0.030 0.000 1.014 123 T CA -1.559 60.489 62.100 -0.087 0.000 1.049 123 T CB 0.469 69.266 68.868 -0.118 0.000 1.001 123 T HN 0.296 nan 8.240 nan 0.000 0.525 124 P HA -0.091 nan 4.420 nan 0.000 0.215 124 P C 1.599 178.912 177.300 0.023 0.000 1.157 124 P CA 1.163 64.266 63.100 0.005 0.000 0.868 124 P CB 0.072 31.742 31.700 -0.050 0.000 0.788 125 K N -0.409 119.982 120.400 -0.015 0.000 2.032 125 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 125 K C 2.312 178.919 176.600 0.011 0.000 1.048 125 K CA 1.461 57.744 56.287 -0.008 0.000 0.927 125 K CB -0.175 32.313 32.500 -0.021 0.000 0.712 125 K HN -0.209 nan 8.250 nan 0.000 0.441 126 R N -0.016 120.493 120.500 0.015 0.000 2.115 126 R HA -0.079 4.261 4.340 -0.001 0.000 0.226 126 R C 2.060 178.388 176.300 0.047 0.000 1.100 126 R CA 1.740 57.849 56.100 0.014 0.000 0.980 126 R CB -0.568 29.732 30.300 0.000 0.000 0.875 126 R HN 0.473 nan 8.270 nan 0.000 0.445 127 H N -0.643 118.397 119.070 -0.049 0.000 2.326 127 H HA -0.047 4.508 4.556 -0.001 0.000 0.301 127 H C 1.860 177.212 175.328 0.040 0.000 1.081 127 H CA 1.728 57.754 56.048 -0.037 0.000 1.334 127 H CB 0.073 29.853 29.762 0.030 0.000 1.385 127 H HN 0.167 nan 8.280 nan 0.000 0.504 128 I N 0.875 121.478 120.570 0.055 0.000 2.208 128 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 128 I C 1.964 178.091 176.117 0.017 0.000 1.097 128 I CA 1.372 62.664 61.300 -0.012 0.000 1.363 128 I CB -0.223 37.766 38.000 -0.019 0.000 1.051 128 I HN 0.329 nan 8.210 nan 0.000 0.413 129 D N 0.813 121.221 120.400 0.013 0.000 2.144 129 D HA -0.119 4.521 4.640 -0.001 0.000 0.199 129 D C 2.243 178.536 176.300 -0.012 0.000 0.984 129 D CA 1.219 55.220 54.000 0.001 0.000 0.834 129 D CB -0.164 40.634 40.800 -0.005 0.000 0.955 129 D HN 0.320 nan 8.370 nan 0.000 0.465 130 I N 0.529 121.074 120.570 -0.042 0.000 2.163 130 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 130 I C 2.129 178.167 176.117 -0.132 0.000 1.085 130 I CA 1.125 62.351 61.300 -0.124 0.000 1.347 130 I CB -0.196 37.632 38.000 -0.286 0.000 1.044 130 I HN 0.156 nan 8.210 nan 0.000 0.408 131 H N 1.426 120.475 119.070 -0.034 0.000 2.546 131 H HA 0.081 4.637 4.556 -0.001 0.000 0.277 131 H C 0.218 175.535 175.328 -0.019 0.000 1.004 131 H CA 0.405 56.445 56.048 -0.013 0.000 1.231 131 H CB 0.230 29.956 29.762 -0.058 0.000 1.382 131 H HN 0.227 nan 8.280 nan 0.000 0.580 132 R N 0.000 120.537 120.500 0.062 0.000 2.786 132 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 132 R CA 0.000 56.117 56.100 0.029 0.000 0.921 132 R CB 0.000 30.316 30.300 0.026 0.000 0.687 132 R HN 0.000 nan 8.270 nan 0.000 0.535