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 2z3j_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLSQEESTLI ERATATINSI PISEDYSVAS AALSSDGRIF TGVNVYHFTG DATA SEQUENCE GPCAELVVLG TAAAAAAGNL TCIVAIGNEN RGILSPCGKC RQVLLDLHPG DATA SEQUENCE IKAIVKDSDG QPTAVGIREL LPSGYVW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.102 63.100 0.004 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 L N 0.758 121.983 121.223 0.003 0.000 2.399 3 L HA 0.564 4.904 4.340 0.000 0.000 0.266 3 L C 1.220 178.091 176.870 0.001 0.000 1.114 3 L CA -0.577 54.264 54.840 0.003 0.000 0.804 3 L CB 1.260 43.320 42.059 0.003 0.000 1.146 3 L HN 0.711 nan 8.230 nan 0.000 0.451 4 S N 0.872 116.573 115.700 0.001 0.000 2.596 4 S HA -0.044 4.426 4.470 0.000 0.000 0.260 4 S C 0.704 175.303 174.600 -0.002 0.000 1.336 4 S CA -0.256 57.944 58.200 -0.000 0.000 0.993 4 S CB 1.109 64.309 63.200 -0.000 0.000 0.923 4 S HN 0.670 nan 8.310 nan 0.000 0.567 5 Q N 0.704 120.502 119.800 -0.004 0.000 2.061 5 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 5 Q C 1.941 177.936 176.000 -0.008 0.000 0.984 5 Q CA 2.429 58.228 55.803 -0.006 0.000 0.846 5 Q CB -0.562 28.171 28.738 -0.007 0.000 0.902 5 Q HN 0.897 nan 8.270 nan 0.000 0.421 6 E N -0.218 119.976 120.200 -0.009 0.000 2.118 6 E HA -0.216 4.134 4.350 0.000 0.000 0.195 6 E C 1.981 178.575 176.600 -0.010 0.000 0.992 6 E CA 1.350 57.743 56.400 -0.012 0.000 0.804 6 E CB -0.033 29.661 29.700 -0.011 0.000 0.741 6 E HN 0.521 nan 8.360 nan 0.000 0.458 7 E N 0.181 120.378 120.200 -0.005 0.000 2.072 7 E HA -0.117 4.233 4.350 0.000 0.000 0.191 7 E C 2.225 178.824 176.600 -0.003 0.000 0.985 7 E CA 1.031 57.429 56.400 -0.002 0.000 0.801 7 E CB 0.037 29.738 29.700 0.001 0.000 0.750 7 E HN 0.029 nan 8.360 nan 0.000 0.452 8 S N 0.421 116.119 115.700 -0.003 0.000 2.370 8 S HA -0.163 4.307 4.470 0.000 0.000 0.226 8 S C 2.118 176.714 174.600 -0.006 0.000 1.033 8 S CA 1.526 59.724 58.200 -0.003 0.000 1.011 8 S CB -0.393 62.804 63.200 -0.004 0.000 0.852 8 S HN 0.293 nan 8.310 nan 0.000 0.457 9 T N 2.898 117.446 114.554 -0.010 0.000 2.746 9 T HA 0.010 4.360 4.350 0.000 0.000 0.267 9 T C 1.737 176.428 174.700 -0.016 0.000 1.039 9 T CA 0.935 63.026 62.100 -0.016 0.000 1.142 9 T CB -0.444 68.411 68.868 -0.022 0.000 0.866 9 T HN 0.251 nan 8.240 nan 0.000 0.444 10 L N 0.264 121.479 121.223 -0.013 0.000 2.012 10 L HA -0.106 4.234 4.340 0.000 0.000 0.210 10 L C 2.484 179.352 176.870 -0.003 0.000 1.073 10 L CA 1.403 56.237 54.840 -0.009 0.000 0.748 10 L CB -0.608 41.449 42.059 -0.003 0.000 0.891 10 L HN 0.285 nan 8.230 nan 0.000 0.431 11 I N -0.233 120.337 120.570 -0.000 0.000 2.163 11 I HA -0.326 3.844 4.170 0.000 0.000 0.243 11 I C 2.487 178.604 176.117 0.001 0.000 1.085 11 I CA 1.506 62.808 61.300 0.003 0.000 1.347 11 I CB -0.337 37.666 38.000 0.004 0.000 1.044 11 I HN 0.306 nan 8.210 nan 0.000 0.408 12 E N 0.266 120.465 120.200 -0.003 0.000 2.085 12 E HA -0.218 4.132 4.350 0.000 0.000 0.194 12 E C 2.391 178.987 176.600 -0.006 0.000 0.994 12 E CA 0.928 57.325 56.400 -0.005 0.000 0.801 12 E CB -0.044 29.651 29.700 -0.008 0.000 0.743 12 E HN 0.340 nan 8.360 nan 0.000 0.453 13 R N 0.290 120.784 120.500 -0.010 0.000 2.066 13 R HA -0.029 4.311 4.340 0.000 0.000 0.232 13 R C 2.279 178.577 176.300 -0.003 0.000 1.131 13 R CA 1.204 57.296 56.100 -0.013 0.000 0.955 13 R CB -0.760 29.526 30.300 -0.024 0.000 0.851 13 R HN 0.159 nan 8.270 nan 0.000 0.432 14 A N 0.420 123.242 122.820 0.003 0.000 1.933 14 A HA -0.131 4.189 4.320 0.000 0.000 0.218 14 A C 2.256 179.848 177.584 0.013 0.000 1.175 14 A CA 2.005 54.049 52.037 0.012 0.000 0.628 14 A CB -0.738 18.272 19.000 0.017 0.000 0.814 14 A HN 0.313 nan 8.150 nan 0.000 0.444 15 T N 0.317 114.876 114.554 0.009 0.000 2.708 15 T HA -0.012 4.338 4.350 0.000 0.000 0.266 15 T C 2.267 176.972 174.700 0.008 0.000 1.037 15 T CA 1.585 63.691 62.100 0.010 0.000 1.146 15 T CB -0.503 68.369 68.868 0.007 0.000 0.865 15 T HN 0.602 nan 8.240 nan 0.000 0.435 16 A N 1.414 124.236 122.820 0.004 0.000 1.908 16 A HA -0.172 4.148 4.320 0.000 0.000 0.218 16 A C 2.552 180.138 177.584 0.004 0.000 1.181 16 A CA 2.264 54.302 52.037 0.002 0.000 0.627 16 A CB -1.373 17.625 19.000 -0.004 0.000 0.818 16 A HN 0.487 nan 8.150 nan 0.000 0.445 17 T N -0.172 114.385 114.554 0.005 0.000 2.652 17 T HA -0.155 4.196 4.350 0.000 0.000 0.267 17 T C 1.843 176.550 174.700 0.013 0.000 1.039 17 T CA 1.674 63.778 62.100 0.006 0.000 1.153 17 T CB -0.329 68.544 68.868 0.009 0.000 0.863 17 T HN 0.380 nan 8.240 nan 0.000 0.428 18 I N 1.675 122.257 120.570 0.020 0.000 2.353 18 I HA -0.031 4.139 4.170 0.000 0.000 0.248 18 I C 1.770 177.902 176.117 0.026 0.000 1.119 18 I CA 1.209 62.527 61.300 0.030 0.000 1.417 18 I CB -0.535 37.487 38.000 0.036 0.000 1.078 18 I HN 0.221 nan 8.210 nan 0.000 0.421 19 N N -0.468 118.243 118.700 0.018 0.000 2.453 19 N HA -0.137 4.604 4.740 0.000 0.000 0.183 19 N C 1.676 177.195 175.510 0.013 0.000 1.041 19 N CA 1.020 54.079 53.050 0.015 0.000 0.900 19 N CB -0.057 38.437 38.487 0.011 0.000 0.961 19 N HN 0.448 nan 8.380 nan 0.000 0.443 20 S N 0.518 116.225 115.700 0.011 0.000 2.528 20 S HA 0.058 4.528 4.470 0.000 0.000 0.219 20 S C 0.755 175.361 174.600 0.009 0.000 0.985 20 S CA -0.367 57.838 58.200 0.007 0.000 0.914 20 S CB -0.403 62.798 63.200 0.001 0.000 0.776 20 S HN 0.320 nan 8.310 nan 0.000 0.526 21 I N -0.948 119.632 120.570 0.016 0.000 2.607 21 I HA 0.657 4.827 4.170 0.000 0.000 0.305 21 I C -2.914 173.225 176.117 0.037 0.000 0.995 21 I CA -2.971 58.342 61.300 0.022 0.000 1.148 21 I CB 0.502 38.513 38.000 0.018 0.000 1.323 21 I HN -0.228 nan 8.210 nan 0.000 0.461 22 P HA 0.167 nan 4.420 nan 0.000 0.264 22 P C -0.359 176.979 177.300 0.063 0.000 1.183 22 P CA 0.155 63.285 63.100 0.050 0.000 0.763 22 P CB 0.311 32.046 31.700 0.058 0.000 0.807 23 I N 1.577 122.174 120.570 0.045 0.000 2.741 23 I HA 0.042 4.212 4.170 0.000 0.000 0.288 23 I C 0.940 177.083 176.117 0.043 0.000 1.192 23 I CA 1.062 62.386 61.300 0.040 0.000 1.426 23 I CB 0.015 38.028 38.000 0.021 0.000 1.367 23 I HN 0.312 nan 8.210 nan 0.000 0.563 24 S N 4.874 120.601 115.700 0.045 0.000 2.541 24 S HA 0.283 4.753 4.470 0.000 0.000 0.271 24 S C 0.448 175.025 174.600 -0.038 0.000 1.133 24 S CA -0.750 57.462 58.200 0.019 0.000 0.876 24 S CB 1.730 64.987 63.200 0.095 0.000 1.105 24 S HN 0.608 nan 8.310 nan 0.000 0.470 25 E N 1.810 121.950 120.200 -0.100 0.000 2.285 25 E HA -0.032 4.318 4.350 0.000 0.000 0.194 25 E C 0.341 176.805 176.600 -0.227 0.000 0.997 25 E CA 0.781 57.082 56.400 -0.164 0.000 0.845 25 E CB 0.064 29.655 29.700 -0.182 0.000 0.782 25 E HN 0.640 nan 8.360 nan 0.000 0.491 26 D N -0.453 119.778 120.400 -0.282 0.000 2.240 26 D HA -0.039 4.601 4.640 0.000 0.000 0.206 26 D C 0.092 176.176 176.300 -0.359 0.000 0.963 26 D CA 0.710 54.461 54.000 -0.415 0.000 0.863 26 D CB 0.222 40.541 40.800 -0.801 0.000 0.973 26 D HN 0.255 nan 8.370 nan 0.000 0.501 27 Y N 0.293 120.630 120.300 0.063 0.000 2.646 27 Y HA 0.242 4.792 4.550 0.000 0.000 0.334 27 Y C 0.707 176.631 175.900 0.041 0.000 1.004 27 Y CA -0.635 57.501 58.100 0.060 0.000 1.301 27 Y CB 1.370 39.858 38.460 0.047 0.000 1.093 27 Y HN -0.180 nan 8.280 nan 0.000 0.530 28 S N -0.424 115.373 115.700 0.161 0.000 2.687 28 S HA 0.348 4.818 4.470 0.000 0.000 0.247 28 S C -0.299 174.350 174.600 0.082 0.000 1.050 28 S CA -0.183 58.071 58.200 0.090 0.000 1.063 28 S CB 0.369 63.592 63.200 0.039 0.000 1.039 28 S HN 0.171 nan 8.310 nan 0.000 0.580 29 V N 1.543 121.517 119.914 0.100 0.000 2.841 29 V HA 0.887 5.007 4.120 0.000 0.000 0.310 29 V C -0.197 175.943 176.094 0.077 0.000 1.090 29 V CA -0.503 61.844 62.300 0.078 0.000 0.930 29 V CB 1.497 33.367 31.823 0.079 0.000 1.014 29 V HN 0.534 nan 8.190 nan 0.000 0.425 30 A N 2.341 125.195 122.820 0.057 0.000 2.354 30 A HA 0.969 5.289 4.320 0.000 0.000 0.321 30 A C -0.353 177.257 177.584 0.043 0.000 1.125 30 A CA -0.547 51.519 52.037 0.049 0.000 0.799 30 A CB 2.013 21.035 19.000 0.037 0.000 1.293 30 A HN 0.917 nan 8.150 nan 0.000 0.452 31 S N -0.959 114.766 115.700 0.042 0.000 2.569 31 S HA 0.794 5.264 4.470 0.000 0.000 0.280 31 S C -0.888 173.736 174.600 0.040 0.000 1.111 31 S CA 0.162 58.386 58.200 0.040 0.000 0.887 31 S CB 1.618 64.844 63.200 0.043 0.000 1.095 31 S HN 2.107 nan 8.310 nan 0.000 0.476 32 A N 1.798 124.639 122.820 0.035 0.000 2.449 32 A HA 0.945 5.265 4.320 0.000 0.000 0.302 32 A C -0.560 177.048 177.584 0.040 0.000 1.048 32 A CA -0.348 51.712 52.037 0.038 0.000 0.708 32 A CB 1.438 20.447 19.000 0.015 0.000 1.274 32 A HN 1.446 nan 8.150 nan 0.000 0.410 33 A N 0.940 123.801 122.820 0.068 0.000 2.413 33 A HA 0.803 5.123 4.320 0.000 0.000 0.307 33 A C -1.338 176.296 177.584 0.084 0.000 1.087 33 A CA -0.508 51.565 52.037 0.060 0.000 0.750 33 A CB 1.358 20.385 19.000 0.044 0.000 1.296 33 A HN 1.729 nan 8.150 nan 0.000 0.423 34 L N 1.653 122.904 121.223 0.046 0.000 2.322 34 L HA 0.678 5.018 4.340 0.000 0.000 0.281 34 L C 0.451 177.359 176.870 0.063 0.000 1.014 34 L CA 0.138 55.001 54.840 0.039 0.000 0.815 34 L CB 1.768 43.830 42.059 0.006 0.000 1.247 34 L HN 0.839 nan 8.230 nan 0.000 0.421 35 S N 1.734 117.503 115.700 0.116 0.000 2.672 35 S HA 0.328 4.799 4.470 0.000 0.000 0.276 35 S C 1.161 175.799 174.600 0.064 0.000 1.207 35 S CA -0.044 58.227 58.200 0.119 0.000 1.002 35 S CB 1.269 64.622 63.200 0.256 0.000 0.998 35 S HN 0.829 nan 8.310 nan 0.000 0.542 36 S N 0.213 115.945 115.700 0.053 0.000 2.419 36 S HA -0.188 4.282 4.470 0.000 0.000 0.233 36 S C 1.034 175.656 174.600 0.036 0.000 1.016 36 S CA 1.231 59.454 58.200 0.039 0.000 0.974 36 S CB -0.980 62.243 63.200 0.038 0.000 0.786 36 S HN 0.927 nan 8.310 nan 0.000 0.492 37 D N 0.112 120.541 120.400 0.049 0.000 2.340 37 D HA 0.305 4.945 4.640 0.000 0.000 0.220 37 D C 1.400 177.713 176.300 0.023 0.000 1.039 37 D CA 0.585 54.609 54.000 0.039 0.000 0.866 37 D CB -0.521 40.310 40.800 0.052 0.000 0.913 37 D HN 0.570 nan 8.370 nan 0.000 0.523 38 G N -0.106 108.705 108.800 0.018 0.000 2.176 38 G HA2 -0.304 3.656 3.960 0.000 0.000 0.232 38 G HA3 -0.304 3.656 3.960 0.000 0.000 0.232 38 G C 0.349 175.218 174.900 -0.052 0.000 0.986 38 G CA -0.159 44.934 45.100 -0.011 0.000 0.643 38 G HN 0.437 nan 8.290 nan 0.000 0.522 39 R N -0.199 120.265 120.500 -0.061 0.000 2.641 39 R HA 0.617 4.957 4.340 0.000 0.000 0.269 39 R C 0.261 176.345 176.300 -0.360 0.000 1.074 39 R CA 0.057 56.014 56.100 -0.238 0.000 1.133 39 R CB 0.603 30.739 30.300 -0.274 0.000 1.029 39 R HN 0.310 nan 8.270 nan 0.000 0.488 40 I N 2.612 122.848 120.570 -0.556 0.000 2.433 40 I HA 0.332 4.502 4.170 0.000 0.000 0.292 40 I C -0.860 174.800 176.117 -0.761 0.000 1.001 40 I CA -0.540 60.488 61.300 -0.454 0.000 1.119 40 I CB 1.208 39.078 38.000 -0.217 0.000 1.289 40 I HN 0.337 nan 8.210 nan 0.000 0.438 41 F N 3.002 122.939 119.950 -0.022 0.000 2.520 41 F HA 0.598 5.125 4.527 0.000 0.000 0.322 41 F C 0.496 176.286 175.800 -0.017 0.000 1.103 41 F CA -0.636 57.353 58.000 -0.019 0.000 0.926 41 F CB 2.239 41.226 39.000 -0.021 0.000 1.154 41 F HN 0.368 nan 8.300 nan 0.000 0.453 42 T N -0.793 113.846 114.554 0.143 0.000 2.926 42 T HA 0.991 5.341 4.350 0.000 0.000 0.289 42 T C -0.364 174.380 174.700 0.075 0.000 1.054 42 T CA -0.925 61.221 62.100 0.078 0.000 1.015 42 T CB 2.027 70.913 68.868 0.031 0.000 1.167 42 T HN 1.067 nan 8.240 nan 0.000 0.526 43 G N -0.576 108.254 108.800 0.050 0.000 2.489 43 G HA2 0.541 4.501 3.960 0.000 0.000 0.291 43 G HA3 0.541 4.501 3.960 0.000 0.000 0.291 43 G C -1.964 172.958 174.900 0.036 0.000 1.487 43 G CA -0.598 44.525 45.100 0.038 0.000 0.795 43 G HN 0.866 nan 8.290 nan 0.000 0.513 44 V N 1.294 121.227 119.914 0.031 0.000 2.960 44 V HA 0.520 4.640 4.120 0.000 0.000 0.315 44 V C 0.132 176.284 176.094 0.097 0.000 1.087 44 V CA -1.169 61.167 62.300 0.059 0.000 0.982 44 V CB 1.993 33.839 31.823 0.039 0.000 1.039 44 V HN 1.016 nan 8.190 nan 0.000 0.437 45 N N 1.813 120.598 118.700 0.143 0.000 2.326 45 N HA 0.195 4.935 4.740 0.000 0.000 0.239 45 N C -0.885 174.787 175.510 0.269 0.000 1.301 45 N CA -0.142 53.008 53.050 0.166 0.000 0.909 45 N CB 1.495 40.078 38.487 0.161 0.000 1.156 45 N HN 0.310 nan 8.380 nan 0.000 0.462 46 V N 1.517 121.563 119.914 0.220 0.000 2.340 46 V HA 0.119 4.239 4.120 0.000 0.000 0.277 46 V C -0.831 175.367 176.094 0.173 0.000 1.017 46 V CA -0.842 61.617 62.300 0.265 0.000 0.820 46 V CB -0.343 31.602 31.823 0.205 0.000 1.028 46 V HN 0.643 nan 8.190 nan 0.000 0.436 47 Y N 4.783 125.114 120.300 0.051 0.000 2.526 47 Y HA 0.388 4.938 4.550 0.000 0.000 0.330 47 Y C 0.184 176.145 175.900 0.101 0.000 1.156 47 Y CA 0.763 58.887 58.100 0.040 0.000 1.419 47 Y CB 0.162 38.612 38.460 -0.017 0.000 1.250 47 Y HN 0.694 nan 8.280 nan 0.000 0.540 48 H N 6.571 125.314 119.070 -0.546 0.000 3.112 48 H HA 0.025 4.581 4.556 0.000 0.000 0.347 48 H C -0.111 174.955 175.328 -0.437 0.000 1.188 48 H CA -0.448 55.408 56.048 -0.320 0.000 1.240 48 H CB 0.698 30.326 29.762 -0.223 0.000 1.920 48 H HN 0.701 nan 8.280 nan 0.000 0.535 49 F N 1.988 121.617 119.950 -0.535 0.000 2.333 49 F HA -0.092 4.435 4.527 0.000 0.000 0.300 49 F C 1.837 177.588 175.800 -0.080 0.000 1.083 49 F CA 1.317 59.151 58.000 -0.276 0.000 1.395 49 F CB -0.594 38.277 39.000 -0.215 0.000 1.056 49 F HN 0.382 nan 8.300 nan 0.000 0.529 50 T N -2.659 111.581 114.554 -0.524 0.000 3.160 50 T HA 0.388 4.738 4.350 0.000 0.000 0.257 50 T C 1.367 175.983 174.700 -0.141 0.000 1.147 50 T CA 0.346 62.262 62.100 -0.306 0.000 1.064 50 T CB -0.584 68.079 68.868 -0.343 0.000 0.949 50 T HN 1.092 nan 8.240 nan 0.000 0.526 51 G N 0.491 109.211 108.800 -0.132 0.000 2.392 51 G HA2 0.110 4.070 3.960 0.000 0.000 0.215 51 G HA3 0.110 4.070 3.960 0.000 0.000 0.215 51 G C 0.238 175.076 174.900 -0.104 0.000 1.097 51 G CA -0.502 44.531 45.100 -0.111 0.000 0.840 51 G HN 0.879 nan 8.290 nan 0.000 0.492 52 G N 0.660 109.392 108.800 -0.114 0.000 2.484 52 G HA2 0.503 4.463 3.960 0.000 0.000 0.235 52 G HA3 0.503 4.463 3.960 0.000 0.000 0.235 52 G C -1.121 173.750 174.900 -0.048 0.000 1.282 52 G CA -0.119 44.939 45.100 -0.069 0.000 0.857 52 G HN 0.378 nan 8.290 nan 0.000 0.571 53 P HA 0.163 nan 4.420 nan 0.000 0.271 53 P C 0.337 177.657 177.300 0.033 0.000 1.216 53 P CA -0.466 62.638 63.100 0.007 0.000 0.776 53 P CB 0.760 32.470 31.700 0.015 0.000 0.881 54 C N 1.920 121.240 119.300 0.033 0.000 2.705 54 C HA 0.209 4.670 4.460 0.000 0.000 0.382 54 C C 2.558 177.584 174.990 0.061 0.000 1.322 54 C CA 0.567 59.618 59.018 0.056 0.000 2.290 54 C CB -0.403 27.366 27.740 0.049 0.000 2.650 54 C HN 0.757 nan 8.230 nan 0.000 0.695 55 A N 0.773 123.636 122.820 0.071 0.000 1.948 55 A HA -0.188 4.132 4.320 0.000 0.000 0.220 55 A C 1.909 179.524 177.584 0.051 0.000 1.177 55 A CA 2.131 54.207 52.037 0.065 0.000 0.636 55 A CB -0.573 18.467 19.000 0.066 0.000 0.815 55 A HN 0.945 nan 8.150 nan 0.000 0.449 56 E N 0.029 120.257 120.200 0.048 0.000 2.085 56 E HA -0.146 4.204 4.350 0.000 0.000 0.194 56 E C 1.892 178.516 176.600 0.039 0.000 0.994 56 E CA 1.313 57.738 56.400 0.042 0.000 0.801 56 E CB -0.302 29.423 29.700 0.042 0.000 0.743 56 E HN 0.677 nan 8.360 nan 0.000 0.453 57 L N -0.282 120.964 121.223 0.038 0.000 2.179 57 L HA -0.081 4.259 4.340 0.000 0.000 0.208 57 L C 2.220 179.105 176.870 0.024 0.000 1.096 57 L CA 0.400 55.259 54.840 0.032 0.000 0.779 57 L CB -0.351 41.723 42.059 0.026 0.000 0.922 57 L HN 0.063 nan 8.230 nan 0.000 0.443 58 V N -0.282 119.649 119.914 0.029 0.000 2.343 58 V HA -0.249 3.871 4.120 0.000 0.000 0.247 58 V C 2.515 178.621 176.094 0.021 0.000 1.051 58 V CA 1.493 63.808 62.300 0.024 0.000 1.036 58 V CB -0.238 31.605 31.823 0.034 0.000 0.654 58 V HN 0.189 nan 8.190 nan 0.000 0.451 59 V N -0.526 119.407 119.914 0.031 0.000 2.332 59 V HA -0.263 3.857 4.120 0.000 0.000 0.248 59 V C 2.388 178.477 176.094 -0.009 0.000 1.055 59 V CA 1.818 64.140 62.300 0.036 0.000 1.038 59 V CB -0.582 31.272 31.823 0.053 0.000 0.651 59 V HN 0.393 nan 8.190 nan 0.000 0.450 60 L N 0.960 122.183 121.223 0.000 0.000 2.042 60 L HA -0.123 4.217 4.340 0.000 0.000 0.210 60 L C 2.524 179.374 176.870 -0.032 0.000 1.076 60 L CA 2.423 57.265 54.840 0.003 0.000 0.749 60 L CB -1.501 40.599 42.059 0.068 0.000 0.893 60 L HN 0.374 nan 8.230 nan 0.000 0.432 61 G N -2.563 106.221 108.800 -0.027 0.000 2.421 61 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 61 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 61 G C 1.551 176.408 174.900 -0.073 0.000 1.143 61 G CA 1.091 46.166 45.100 -0.040 0.000 0.784 61 G HN 0.374 nan 8.290 nan 0.000 0.541 62 T N 1.660 116.170 114.554 -0.072 0.000 2.737 62 T HA 0.048 4.398 4.350 0.000 0.000 0.265 62 T C 2.861 177.390 174.700 -0.285 0.000 1.038 62 T CA 1.420 63.472 62.100 -0.079 0.000 1.144 62 T CB -0.382 68.501 68.868 0.024 0.000 0.866 62 T HN 0.340 nan 8.240 nan 0.000 0.434 63 A N 1.663 124.177 122.820 -0.510 0.000 1.883 63 A HA 0.054 4.374 4.320 0.000 0.000 0.217 63 A C 2.659 179.913 177.584 -0.550 0.000 1.186 63 A CA 2.047 53.453 52.037 -1.051 0.000 0.624 63 A CB -1.232 17.299 19.000 -0.782 0.000 0.822 63 A HN 0.513 nan 8.150 nan 0.000 0.444 64 A N -0.266 122.395 122.820 -0.265 0.000 1.940 64 A HA 0.120 4.440 4.320 0.000 0.000 0.219 64 A C 2.472 179.982 177.584 -0.123 0.000 1.176 64 A CA 2.176 54.129 52.037 -0.142 0.000 0.631 64 A CB -0.975 17.980 19.000 -0.075 0.000 0.814 64 A HN 1.152 nan 8.150 nan 0.000 0.446 65 A N -0.565 122.182 122.820 -0.123 0.000 2.015 65 A HA 0.261 4.581 4.320 0.000 0.000 0.219 65 A C 2.146 179.693 177.584 -0.062 0.000 1.163 65 A CA 1.672 53.666 52.037 -0.072 0.000 0.646 65 A CB -0.610 18.361 19.000 -0.048 0.000 0.806 65 A HN 1.109 nan 8.150 nan 0.000 0.448 66 A N -1.589 121.162 122.820 -0.114 0.000 2.307 66 A HA 0.537 4.857 4.320 0.000 0.000 0.218 66 A C 1.292 178.855 177.584 -0.035 0.000 1.228 66 A CA 0.939 52.955 52.037 -0.036 0.000 0.857 66 A CB -1.008 18.031 19.000 0.065 0.000 0.897 66 A HN 1.937 nan 8.150 nan 0.000 0.495 67 A N -1.582 121.196 122.820 -0.070 0.000 2.640 67 A HA -0.079 4.241 4.320 0.000 0.000 0.300 67 A C 1.558 179.125 177.584 -0.028 0.000 1.499 67 A CA 1.224 53.237 52.037 -0.041 0.000 0.759 67 A CB -1.958 17.036 19.000 -0.009 0.000 1.048 67 A HN 1.849 nan 8.150 nan 0.000 0.450 68 A N -0.738 122.021 122.820 -0.102 0.000 2.066 68 A HA 0.433 4.753 4.320 0.000 0.000 0.218 68 A C 2.607 180.201 177.584 0.016 0.000 1.157 68 A CA 1.896 53.904 52.037 -0.048 0.000 0.670 68 A CB -0.794 18.015 19.000 -0.319 0.000 0.804 68 A HN 2.922 nan 8.150 nan 0.000 0.453 69 G N -0.022 108.784 108.800 0.010 0.000 2.547 69 G HA2 -0.283 3.677 3.960 0.000 0.000 0.271 69 G HA3 -0.283 3.677 3.960 0.000 0.000 0.271 69 G C -0.282 174.687 174.900 0.114 0.000 1.209 69 G CA -0.037 45.096 45.100 0.054 0.000 0.959 69 G HN 0.601 nan 8.290 nan 0.000 0.563 70 N N 1.091 119.858 118.700 0.113 0.000 2.468 70 N HA 0.345 5.086 4.740 0.000 0.000 0.265 70 N C 0.336 175.868 175.510 0.036 0.000 1.199 70 N CA 0.260 53.404 53.050 0.156 0.000 0.928 70 N CB 0.464 39.017 38.487 0.111 0.000 1.059 70 N HN 0.537 nan 8.380 nan 0.000 0.467 71 L N 1.263 122.402 121.223 -0.139 0.000 2.307 71 L HA 0.295 4.635 4.340 0.000 0.000 0.282 71 L C 1.711 178.525 176.870 -0.093 0.000 1.051 71 L CA -0.407 54.296 54.840 -0.228 0.000 0.804 71 L CB 1.306 43.037 42.059 -0.546 0.000 1.197 71 L HN 0.647 nan 8.230 nan 0.000 0.431 72 T N -2.513 112.020 114.554 -0.035 0.000 2.990 72 T HA 0.108 4.458 4.350 0.000 0.000 0.249 72 T C 0.325 175.023 174.700 -0.003 0.000 1.039 72 T CA -0.188 61.910 62.100 -0.003 0.000 1.036 72 T CB 0.276 69.150 68.868 0.010 0.000 0.994 72 T HN 0.522 nan 8.240 nan 0.000 0.489 73 C N 0.183 119.476 119.300 -0.011 0.000 3.082 73 C HA 0.833 5.293 4.460 0.000 0.000 0.324 73 C C -1.625 173.362 174.990 -0.004 0.000 1.210 73 C CA -1.108 57.909 59.018 -0.002 0.000 1.366 73 C CB 0.994 28.735 27.740 0.003 0.000 1.756 73 C HN 0.684 nan 8.230 nan 0.000 0.485 74 I N 3.906 124.478 120.570 0.003 0.000 2.913 74 I HA 0.837 5.007 4.170 0.000 0.000 0.302 74 I C -1.363 174.764 176.117 0.015 0.000 1.246 74 I CA -0.412 60.894 61.300 0.009 0.000 1.010 74 I CB 2.089 40.093 38.000 0.006 0.000 1.259 74 I HN 0.590 nan 8.210 nan 0.000 0.434 75 V N 5.502 125.428 119.914 0.019 0.000 3.087 75 V HA 0.925 5.045 4.120 0.000 0.000 0.306 75 V C -1.309 174.801 176.094 0.026 0.000 1.187 75 V CA -0.138 62.175 62.300 0.021 0.000 0.999 75 V CB 2.097 33.930 31.823 0.016 0.000 1.049 75 V HN 0.897 nan 8.190 nan 0.000 0.431 76 A N 5.983 128.819 122.820 0.027 0.000 2.365 76 A HA 0.931 5.251 4.320 0.000 0.000 0.318 76 A C -1.326 176.276 177.584 0.029 0.000 1.091 76 A CA -0.606 51.450 52.037 0.032 0.000 0.763 76 A CB 1.379 20.402 19.000 0.037 0.000 1.248 76 A HN 0.666 nan 8.150 nan 0.000 0.442 77 I N 2.165 122.753 120.570 0.031 0.000 2.466 77 I HA 0.397 4.567 4.170 0.000 0.000 0.289 77 I C 0.793 176.930 176.117 0.033 0.000 1.026 77 I CA -0.218 61.098 61.300 0.028 0.000 1.078 77 I CB 1.100 39.113 38.000 0.023 0.000 1.249 77 I HN 0.794 nan 8.210 nan 0.000 0.429 78 G N 5.003 113.821 108.800 0.030 0.000 2.507 78 G HA2 0.264 4.224 3.960 0.000 0.000 0.271 78 G HA3 0.264 4.224 3.960 0.000 0.000 0.271 78 G C 0.250 175.167 174.900 0.029 0.000 1.189 78 G CA -0.401 44.718 45.100 0.032 0.000 0.859 78 G HN 0.744 nan 8.290 nan 0.000 0.542 79 N N -0.566 118.153 118.700 0.032 0.000 2.288 79 N HA 0.019 4.759 4.740 0.000 0.000 0.237 79 N C 0.222 175.744 175.510 0.019 0.000 1.311 79 N CA 0.178 53.244 53.050 0.028 0.000 0.909 79 N CB 0.098 38.605 38.487 0.033 0.000 1.167 79 N HN 0.774 nan 8.380 nan 0.000 0.476 80 E N -1.226 118.984 120.200 0.016 0.000 2.389 80 E HA -0.270 4.080 4.350 0.000 0.000 0.243 80 E C -0.777 175.829 176.600 0.010 0.000 1.154 80 E CA 0.505 56.912 56.400 0.011 0.000 0.723 80 E CB -1.740 27.964 29.700 0.007 0.000 1.261 80 E HN 0.689 nan 8.360 nan 0.000 0.390 81 N N -1.279 117.427 118.700 0.011 0.000 2.725 81 N HA -0.244 4.496 4.740 0.000 0.000 0.249 81 N C 0.890 176.406 175.510 0.010 0.000 1.103 81 N CA 1.538 54.594 53.050 0.010 0.000 0.707 81 N CB -0.663 37.829 38.487 0.008 0.000 1.043 81 N HN 0.406 nan 8.380 nan 0.000 0.553 82 R N 1.188 121.695 120.500 0.013 0.000 2.148 82 R HA 0.094 4.434 4.340 0.000 0.000 0.223 82 R C 1.446 177.754 176.300 0.014 0.000 1.088 82 R CA 1.838 57.945 56.100 0.013 0.000 0.985 82 R CB -0.507 29.802 30.300 0.015 0.000 0.880 82 R HN 0.523 nan 8.270 nan 0.000 0.451 83 G N -0.162 108.647 108.800 0.015 0.000 2.593 83 G HA2 -0.306 3.654 3.960 0.000 0.000 0.237 83 G HA3 -0.306 3.654 3.960 0.000 0.000 0.237 83 G C -0.301 174.609 174.900 0.017 0.000 1.312 83 G CA -0.201 44.908 45.100 0.014 0.000 0.896 83 G HN 0.258 nan 8.290 nan 0.000 0.574 84 I N 0.879 121.458 120.570 0.016 0.000 2.683 84 I HA 0.259 4.429 4.170 0.000 0.000 0.286 84 I C 0.659 176.788 176.117 0.020 0.000 1.175 84 I CA 0.446 61.756 61.300 0.018 0.000 1.429 84 I CB 0.153 38.162 38.000 0.015 0.000 1.371 84 I HN 0.367 nan 8.210 nan 0.000 0.569 85 L N 5.915 127.152 121.223 0.023 0.000 2.362 85 L HA 0.374 4.714 4.340 0.000 0.000 0.275 85 L C 0.050 176.936 176.870 0.027 0.000 0.998 85 L CA -0.567 54.289 54.840 0.026 0.000 0.820 85 L CB 1.847 43.925 42.059 0.031 0.000 1.270 85 L HN 0.515 nan 8.230 nan 0.000 0.415 86 S N 3.367 119.083 115.700 0.025 0.000 2.562 86 S HA 0.201 4.671 4.470 0.000 0.000 0.281 86 S C -2.127 172.491 174.600 0.030 0.000 1.333 86 S CA -0.783 57.433 58.200 0.026 0.000 1.052 86 S CB 0.231 63.446 63.200 0.024 0.000 0.884 86 S HN 0.400 nan 8.310 nan 0.000 0.506 87 P HA 0.117 nan 4.420 nan 0.000 0.268 87 P C 0.381 177.702 177.300 0.034 0.000 1.205 87 P CA -0.503 62.618 63.100 0.035 0.000 0.771 87 P CB -0.053 31.668 31.700 0.036 0.000 0.858 88 C N 0.981 120.302 119.300 0.036 0.000 2.705 88 C HA 0.424 4.884 4.460 0.000 0.000 0.365 88 C C 2.358 177.368 174.990 0.033 0.000 1.353 88 C CA 0.417 59.456 59.018 0.034 0.000 2.339 88 C CB -0.676 27.086 27.740 0.036 0.000 2.576 88 C HN 0.753 nan 8.230 nan 0.000 0.716 89 G N 0.446 109.264 108.800 0.029 0.000 2.442 89 G HA2 -0.246 3.715 3.960 0.000 0.000 0.219 89 G HA3 -0.246 3.715 3.960 0.000 0.000 0.219 89 G C 1.566 176.485 174.900 0.031 0.000 1.141 89 G CA 1.143 46.261 45.100 0.030 0.000 0.763 89 G HN 0.988 nan 8.290 nan 0.000 0.554 90 K N -0.335 120.080 120.400 0.026 0.000 2.026 90 K HA -0.100 4.220 4.320 0.000 0.000 0.208 90 K C 2.543 179.162 176.600 0.033 0.000 1.048 90 K CA 1.524 57.826 56.287 0.025 0.000 0.929 90 K CB -0.496 32.013 32.500 0.014 0.000 0.713 90 K HN 0.297 nan 8.250 nan 0.000 0.439 91 C N 0.936 120.256 119.300 0.034 0.000 2.413 91 C HA -0.047 4.413 4.460 0.000 0.000 0.276 91 C C 2.611 177.629 174.990 0.046 0.000 1.248 91 C CA 0.847 59.889 59.018 0.040 0.000 1.742 91 C CB -0.999 26.765 27.740 0.040 0.000 2.017 91 C HN 0.535 nan 8.230 nan 0.000 0.481 92 R N 0.311 120.838 120.500 0.045 0.000 2.083 92 R HA -0.217 4.123 4.340 0.000 0.000 0.237 92 R C 2.250 178.583 176.300 0.055 0.000 1.137 92 R CA 1.844 57.973 56.100 0.048 0.000 0.951 92 R CB -0.454 29.873 30.300 0.044 0.000 0.851 92 R HN 0.485 nan 8.270 nan 0.000 0.434 93 Q N 0.642 120.477 119.800 0.058 0.000 2.084 93 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 93 Q C 2.007 178.046 176.000 0.064 0.000 0.978 93 Q CA 1.567 57.413 55.803 0.072 0.000 0.844 93 Q CB -0.037 28.750 28.738 0.080 0.000 0.898 93 Q HN 0.152 nan 8.270 nan 0.000 0.426 94 V N 0.270 120.216 119.914 0.054 0.000 2.358 94 V HA -0.231 3.889 4.120 0.000 0.000 0.246 94 V C 2.267 178.394 176.094 0.054 0.000 1.047 94 V CA 1.570 63.898 62.300 0.046 0.000 1.035 94 V CB -0.577 31.271 31.823 0.041 0.000 0.658 94 V HN 0.344 nan 8.190 nan 0.000 0.452 95 L N -0.715 120.551 121.223 0.073 0.000 2.017 95 L HA -0.190 4.150 4.340 0.000 0.000 0.208 95 L C 2.474 179.396 176.870 0.087 0.000 1.073 95 L CA 1.366 56.269 54.840 0.104 0.000 0.745 95 L CB -0.648 41.464 42.059 0.089 0.000 0.894 95 L HN 0.334 nan 8.230 nan 0.000 0.432 96 L N -0.059 121.201 121.223 0.062 0.000 2.042 96 L HA -0.246 4.094 4.340 0.000 0.000 0.210 96 L C 1.983 178.868 176.870 0.025 0.000 1.076 96 L CA 1.959 56.827 54.840 0.047 0.000 0.749 96 L CB -0.690 41.397 42.059 0.046 0.000 0.893 96 L HN 0.216 nan 8.230 nan 0.000 0.432 97 D N -0.850 119.561 120.400 0.019 0.000 2.149 97 D HA -0.095 4.545 4.640 0.000 0.000 0.201 97 D C 2.224 178.487 176.300 -0.061 0.000 0.972 97 D CA 1.476 55.471 54.000 -0.009 0.000 0.835 97 D CB 0.048 40.855 40.800 0.012 0.000 0.966 97 D HN 0.394 nan 8.370 nan 0.000 0.476 98 L N -0.837 120.328 121.223 -0.097 0.000 2.470 98 L HA 0.095 4.436 4.340 0.000 0.000 0.219 98 L C 0.371 176.918 176.870 -0.537 0.000 1.071 98 L CA 0.475 55.145 54.840 -0.283 0.000 0.850 98 L CB 0.409 42.299 42.059 -0.282 0.000 1.040 98 L HN 0.039 nan 8.230 nan 0.000 0.475 99 H N -0.039 119.031 119.070 0.001 0.000 2.439 99 H HA 0.202 4.758 4.556 0.000 0.000 0.228 99 H C -1.857 173.475 175.328 0.007 0.000 1.423 99 H CA -1.386 54.664 56.048 0.002 0.000 1.386 99 H CB 0.821 30.585 29.762 0.004 0.000 1.641 99 H HN -0.018 nan 8.280 nan 0.000 0.508 100 P HA -0.101 nan 4.420 nan 0.000 0.221 100 P C 1.615 178.946 177.300 0.052 0.000 1.145 100 P CA 1.014 64.141 63.100 0.045 0.000 0.795 100 P CB 0.071 31.780 31.700 0.016 0.000 0.775 101 G N -0.775 108.064 108.800 0.066 0.000 2.920 101 G HA2 0.026 3.986 3.960 0.000 0.000 0.208 101 G HA3 0.026 3.986 3.960 0.000 0.000 0.208 101 G C 0.627 175.558 174.900 0.052 0.000 1.159 101 G CA -0.260 44.872 45.100 0.053 0.000 0.784 101 G HN 0.280 nan 8.290 nan 0.000 0.535 102 I N 0.566 121.176 120.570 0.068 0.000 2.638 102 I HA 0.276 4.446 4.170 0.000 0.000 0.286 102 I C -0.169 175.969 176.117 0.036 0.000 1.088 102 I CA -0.347 60.982 61.300 0.048 0.000 1.397 102 I CB 0.877 38.910 38.000 0.056 0.000 1.414 102 I HN -0.052 nan 8.210 nan 0.000 0.566 103 K N 5.581 125.995 120.400 0.024 0.000 2.203 103 K HA 0.711 5.031 4.320 0.000 0.000 0.251 103 K C -1.073 175.539 176.600 0.019 0.000 0.944 103 K CA -0.801 55.499 56.287 0.021 0.000 0.829 103 K CB 1.916 34.426 32.500 0.017 0.000 1.125 103 K HN 0.599 nan 8.250 nan 0.000 0.430 104 A N 2.751 125.583 122.820 0.021 0.000 2.330 104 A HA 0.511 4.831 4.320 0.000 0.000 0.327 104 A C -0.327 177.268 177.584 0.018 0.000 1.155 104 A CA -0.820 51.229 52.037 0.021 0.000 0.803 104 A CB 0.278 19.294 19.000 0.025 0.000 1.208 104 A HN 0.721 nan 8.150 nan 0.000 0.477 105 I N 2.998 123.577 120.570 0.016 0.000 2.452 105 I HA 0.344 4.514 4.170 0.000 0.000 0.287 105 I C 0.217 176.343 176.117 0.016 0.000 1.079 105 I CA -0.013 61.295 61.300 0.015 0.000 1.387 105 I CB 0.689 38.697 38.000 0.012 0.000 1.404 105 I HN 0.547 nan 8.210 nan 0.000 0.522 106 V N 3.110 123.033 119.914 0.016 0.000 3.158 106 V HA 0.554 4.674 4.120 0.000 0.000 0.311 106 V C -0.543 175.560 176.094 0.014 0.000 1.181 106 V CA -1.258 61.051 62.300 0.016 0.000 1.054 106 V CB 1.938 33.771 31.823 0.017 0.000 1.085 106 V HN 0.551 nan 8.190 nan 0.000 0.446 107 K N 2.079 122.488 120.400 0.014 0.000 2.258 107 K HA 0.364 4.684 4.320 0.000 0.000 0.284 107 K C -0.502 176.105 176.600 0.011 0.000 1.051 107 K CA -0.404 55.890 56.287 0.012 0.000 0.923 107 K CB 0.796 33.303 32.500 0.011 0.000 1.046 107 K HN 0.994 nan 8.250 nan 0.000 0.474 108 D N 0.933 121.339 120.400 0.010 0.000 2.380 108 D HA -0.087 4.553 4.640 0.000 0.000 0.254 108 D C 0.871 177.177 176.300 0.009 0.000 1.288 108 D CA -0.349 53.657 54.000 0.010 0.000 1.008 108 D CB 0.338 41.144 40.800 0.009 0.000 1.099 108 D HN 0.362 nan 8.370 nan 0.000 0.537 109 S N -1.737 113.968 115.700 0.009 0.000 2.547 109 S HA -0.111 4.359 4.470 0.000 0.000 0.235 109 S C 0.512 175.116 174.600 0.007 0.000 0.980 109 S CA 0.487 58.692 58.200 0.008 0.000 0.941 109 S CB -0.283 62.922 63.200 0.008 0.000 0.763 109 S HN 0.465 nan 8.310 nan 0.000 0.532 110 D N 0.757 121.161 120.400 0.007 0.000 2.395 110 D HA 0.273 4.913 4.640 0.000 0.000 0.213 110 D C 1.328 177.632 176.300 0.006 0.000 1.110 110 D CA 0.589 54.593 54.000 0.006 0.000 0.835 110 D CB 0.383 41.186 40.800 0.006 0.000 0.965 110 D HN 0.555 nan 8.370 nan 0.000 0.505 111 G N 1.322 110.126 108.800 0.007 0.000 2.143 111 G HA2 -0.245 3.715 3.960 0.000 0.000 0.249 111 G HA3 -0.245 3.715 3.960 0.000 0.000 0.249 111 G C 0.214 175.118 174.900 0.007 0.000 0.981 111 G CA -0.131 44.973 45.100 0.007 0.000 0.665 111 G HN 0.152 nan 8.290 nan 0.000 0.528 112 Q N 0.294 120.098 119.800 0.007 0.000 2.257 112 Q HA 0.469 4.809 4.340 0.000 0.000 0.255 112 Q C -2.427 173.577 176.000 0.008 0.000 0.920 112 Q CA -2.341 53.466 55.803 0.007 0.000 0.927 112 Q CB 1.354 30.096 28.738 0.006 0.000 1.229 112 Q HN 0.191 nan 8.270 nan 0.000 0.433 113 P HA 0.037 nan 4.420 nan 0.000 0.265 113 P C -0.475 176.830 177.300 0.008 0.000 1.193 113 P CA 0.342 63.447 63.100 0.008 0.000 0.765 113 P CB 0.629 32.333 31.700 0.007 0.000 0.823 114 T N 1.695 116.254 114.554 0.009 0.000 2.993 114 T HA 0.638 4.988 4.350 0.000 0.000 0.312 114 T C -1.340 173.366 174.700 0.011 0.000 1.115 114 T CA -0.626 61.479 62.100 0.009 0.000 1.027 114 T CB 0.597 69.471 68.868 0.009 0.000 1.116 114 T HN 0.252 nan 8.240 nan 0.000 0.464 115 A N 3.928 126.754 122.820 0.010 0.000 2.309 115 A HA 0.693 5.013 4.320 0.000 0.000 0.290 115 A C -0.357 177.235 177.584 0.013 0.000 1.206 115 A CA -0.379 51.665 52.037 0.012 0.000 0.850 115 A CB 0.237 19.243 19.000 0.010 0.000 1.118 115 A HN 0.755 nan 8.150 nan 0.000 0.523 116 V N 2.500 122.423 119.914 0.015 0.000 2.555 116 V HA 0.595 4.715 4.120 0.000 0.000 0.302 116 V C 1.054 177.160 176.094 0.019 0.000 1.038 116 V CA -0.408 61.902 62.300 0.017 0.000 0.887 116 V CB 1.686 33.519 31.823 0.017 0.000 0.991 116 V HN 1.118 nan 8.190 nan 0.000 0.434 117 G N 2.152 110.964 108.800 0.019 0.000 2.380 117 G HA2 0.248 4.208 3.960 0.000 0.000 0.242 117 G HA3 0.248 4.208 3.960 0.000 0.000 0.242 117 G C 0.816 175.732 174.900 0.026 0.000 1.298 117 G CA -0.128 44.986 45.100 0.022 0.000 0.878 117 G HN 0.759 nan 8.290 nan 0.000 0.542 118 I N 1.820 122.409 120.570 0.031 0.000 2.248 118 I HA -0.181 3.989 4.170 0.000 0.000 0.248 118 I C 2.763 178.900 176.117 0.033 0.000 1.107 118 I CA 1.393 62.714 61.300 0.036 0.000 1.373 118 I CB -0.057 37.970 38.000 0.045 0.000 1.055 118 I HN 0.627 nan 8.210 nan 0.000 0.418 119 R N 0.142 120.660 120.500 0.030 0.000 2.105 119 R HA -0.187 4.153 4.340 0.000 0.000 0.239 119 R C 2.069 178.385 176.300 0.025 0.000 1.135 119 R CA 1.737 57.853 56.100 0.027 0.000 0.967 119 R CB -0.382 29.931 30.300 0.021 0.000 0.861 119 R HN 0.518 nan 8.270 nan 0.000 0.442 120 E N 0.361 120.575 120.200 0.023 0.000 2.268 120 E HA -0.131 4.219 4.350 0.000 0.000 0.195 120 E C 1.571 178.185 176.600 0.023 0.000 0.995 120 E CA 0.689 57.102 56.400 0.021 0.000 0.836 120 E CB 0.073 29.784 29.700 0.019 0.000 0.763 120 E HN 0.341 nan 8.360 nan 0.000 0.491 121 L N 0.218 121.457 121.223 0.027 0.000 2.558 121 L HA 0.082 4.422 4.340 0.000 0.000 0.225 121 L C 0.662 177.551 176.870 0.032 0.000 1.128 121 L CA 0.256 55.113 54.840 0.028 0.000 0.868 121 L CB 0.343 42.420 42.059 0.030 0.000 1.006 121 L HN 0.065 nan 8.230 nan 0.000 0.454 122 L N 1.598 122.841 121.223 0.034 0.000 2.529 122 L HA 0.326 4.666 4.340 0.000 0.000 0.246 122 L C -2.236 174.657 176.870 0.037 0.000 1.394 122 L CA -1.506 53.358 54.840 0.040 0.000 0.906 122 L CB 0.978 43.068 42.059 0.051 0.000 1.170 122 L HN -0.114 nan 8.230 nan 0.000 0.501 123 P HA 0.058 nan 4.420 nan 0.000 0.269 123 P C 0.354 177.672 177.300 0.031 0.000 1.215 123 P CA 0.291 63.407 63.100 0.027 0.000 0.780 123 P CB 0.923 32.637 31.700 0.022 0.000 0.898 124 S N -0.660 115.057 115.700 0.027 0.000 3.491 124 S HA -0.155 4.315 4.470 0.000 0.000 0.371 124 S C 1.057 175.684 174.600 0.045 0.000 0.980 124 S CA 0.766 58.984 58.200 0.030 0.000 1.204 124 S CB -1.997 61.220 63.200 0.028 0.000 0.915 124 S HN 1.026 nan 8.310 nan 0.000 0.482 125 G N 0.218 109.044 108.800 0.045 0.000 2.647 125 G HA2 0.242 4.202 3.960 0.000 0.000 0.234 125 G HA3 0.242 4.202 3.960 0.000 0.000 0.234 125 G C -0.258 174.700 174.900 0.097 0.000 1.252 125 G CA -0.368 44.773 45.100 0.069 0.000 0.846 125 G HN 0.552 nan 8.290 nan 0.000 0.589 126 Y N 1.974 122.287 120.300 0.021 0.000 2.605 126 Y HA 0.355 4.905 4.550 0.000 0.000 0.336 126 Y C 0.326 176.252 175.900 0.044 0.000 1.111 126 Y CA -0.758 57.357 58.100 0.024 0.000 1.422 126 Y CB 0.330 38.805 38.460 0.025 0.000 1.193 126 Y HN 0.441 nan 8.280 nan 0.000 0.526 127 V N 5.047 124.639 119.914 -0.536 0.000 2.604 127 V HA 0.369 4.490 4.120 0.000 0.000 0.305 127 V C -0.105 175.611 176.094 -0.630 0.000 1.043 127 V CA -1.670 60.294 62.300 -0.560 0.000 0.888 127 V CB 0.694 32.404 31.823 -0.187 0.000 0.995 127 V HN 0.980 nan 8.190 nan 0.000 0.429 128 W N 0.000 120.892 121.300 -0.680 0.000 2.388 128 W HA 0.000 4.660 4.660 0.000 0.000 0.303 128 W CA 0.000 57.175 57.345 -0.282 0.000 1.226 128 W CB 0.000 29.385 29.460 -0.125 0.000 1.126 128 W HN 0.000 nan 8.180 nan 0.000 0.535