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 2fc3_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIYVRFEVPE DLAEKAYEAV KRARETGRIK KGTNETTKAV ERGLAKLVVI DATA SEQUENCE AEDVDPPEIV MHLPLLCDEK KIPYVYVPSK KRLGEAAGIE VAAASVAIIE DATA SEQUENCE PGDAETLVRE IVEKVKELRA KAGV 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.101 177.300 -0.332 0.000 1.155 4 P CA 0.000 62.926 63.100 -0.290 0.000 0.800 4 P CB 0.000 31.423 31.700 -0.462 0.000 0.726 5 I N -0.733 119.747 120.570 -0.150 0.000 2.454 5 I HA -0.212 3.958 4.170 0.000 0.000 0.254 5 I C 1.905 177.991 176.117 -0.053 0.000 1.156 5 I CA 0.932 62.187 61.300 -0.075 0.000 1.433 5 I CB -0.764 37.240 38.000 0.007 0.000 1.082 5 I HN 0.434 nan 8.210 nan 0.000 0.432 6 Y N 1.301 121.568 120.300 -0.055 0.000 2.561 6 Y HA 0.401 4.951 4.550 -0.001 0.000 0.291 6 Y C 0.810 176.665 175.900 -0.075 0.000 1.141 6 Y CA -0.544 57.534 58.100 -0.036 0.000 1.303 6 Y CB -1.116 37.332 38.460 -0.021 0.000 1.015 6 Y HN -0.068 nan 8.280 nan 0.000 0.547 7 V N 3.734 123.242 119.914 -0.677 0.000 2.356 7 V HA 0.188 4.308 4.120 0.000 0.000 0.258 7 V C 0.735 176.477 176.094 -0.587 0.000 1.065 7 V CA -0.128 61.570 62.300 -1.003 0.000 0.935 7 V CB 0.543 31.715 31.823 -1.086 0.000 1.061 7 V HN 0.411 nan 8.190 nan 0.000 0.484 8 R N 3.519 123.797 120.500 -0.371 0.000 2.254 8 R HA 0.262 4.602 4.340 0.000 0.000 0.195 8 R C -0.067 176.295 176.300 0.104 0.000 0.957 8 R CA 0.624 56.724 56.100 -0.001 0.000 1.024 8 R CB 0.352 30.828 30.300 0.294 0.000 0.952 8 R HN 0.717 nan 8.270 nan 0.000 0.484 9 F N -1.711 118.257 119.950 0.029 0.000 2.678 9 F HA 0.438 4.965 4.527 0.002 0.000 0.308 9 F C -1.078 174.709 175.800 -0.020 0.000 1.118 9 F CA -1.622 56.394 58.000 0.026 0.000 0.959 9 F CB 0.954 39.999 39.000 0.075 0.000 1.305 9 F HN -0.310 nan 8.300 nan 0.000 0.443 10 E N 1.214 121.538 120.200 0.206 0.000 2.366 10 E HA 0.552 4.902 4.350 0.000 0.000 0.266 10 E C -1.173 175.570 176.600 0.239 0.000 1.051 10 E CA -0.797 55.672 56.400 0.115 0.000 0.884 10 E CB 2.046 31.785 29.700 0.064 0.000 1.006 10 E HN 0.464 nan 8.360 nan 0.000 0.417 11 V N 4.318 124.322 119.914 0.151 0.000 2.531 11 V HA 0.278 4.398 4.120 0.000 0.000 0.301 11 V C -2.030 174.113 176.094 0.081 0.000 1.034 11 V CA -1.735 60.663 62.300 0.162 0.000 0.865 11 V CB 1.556 33.485 31.823 0.175 0.000 0.995 11 V HN 0.676 nan 8.190 nan 0.000 0.424 12 P HA 0.149 nan 4.420 nan 0.000 0.271 12 P C 0.652 177.975 177.300 0.039 0.000 1.218 12 P CA -0.087 63.037 63.100 0.041 0.000 0.780 12 P CB 1.298 33.016 31.700 0.031 0.000 0.901 13 E N 1.321 121.543 120.200 0.037 0.000 2.118 13 E HA -0.247 4.103 4.350 0.000 0.000 0.195 13 E C 1.058 177.689 176.600 0.050 0.000 0.992 13 E CA 1.638 58.066 56.400 0.047 0.000 0.804 13 E CB -0.007 29.721 29.700 0.046 0.000 0.741 13 E HN 0.514 nan 8.360 nan 0.000 0.458 14 D N 0.577 121.001 120.400 0.040 0.000 2.224 14 D HA -0.182 4.458 4.640 0.000 0.000 0.205 14 D C 2.055 178.375 176.300 0.033 0.000 0.965 14 D CA 0.405 54.429 54.000 0.040 0.000 0.852 14 D CB -0.443 40.375 40.800 0.031 0.000 0.947 14 D HN 0.269 nan 8.370 nan 0.000 0.494 15 L N 0.727 121.964 121.223 0.023 0.000 2.109 15 L HA 0.167 4.507 4.340 0.000 0.000 0.207 15 L C 2.368 179.231 176.870 -0.012 0.000 1.086 15 L CA 1.522 56.369 54.840 0.011 0.000 0.760 15 L CB -0.877 41.191 42.059 0.016 0.000 0.910 15 L HN 0.081 nan 8.230 nan 0.000 0.437 16 A N -0.742 122.066 122.820 -0.019 0.000 1.908 16 A HA -0.201 4.119 4.320 0.000 0.000 0.218 16 A C 2.143 179.650 177.584 -0.128 0.000 1.181 16 A CA 1.759 53.724 52.037 -0.120 0.000 0.627 16 A CB -0.549 18.402 19.000 -0.081 0.000 0.818 16 A HN 0.525 nan 8.150 nan 0.000 0.445 17 E N 0.228 120.466 120.200 0.064 0.000 2.077 17 E HA -0.182 4.168 4.350 0.000 0.000 0.193 17 E C 1.962 178.636 176.600 0.123 0.000 0.989 17 E CA 1.290 57.803 56.400 0.189 0.000 0.800 17 E CB -0.327 29.460 29.700 0.146 0.000 0.746 17 E HN 0.660 nan 8.360 nan 0.000 0.452 18 K N 0.594 121.025 120.400 0.051 0.000 2.063 18 K HA -0.108 4.212 4.320 0.000 0.000 0.208 18 K C 2.199 178.811 176.600 0.020 0.000 1.048 18 K CA 1.183 57.491 56.287 0.035 0.000 0.928 18 K CB -0.161 32.349 32.500 0.016 0.000 0.713 18 K HN 0.042 nan 8.250 nan 0.000 0.442 19 A N 0.858 123.656 122.820 -0.038 0.000 1.877 19 A HA -0.184 4.136 4.320 0.000 0.000 0.216 19 A C 1.922 179.488 177.584 -0.031 0.000 1.186 19 A CA 1.368 53.357 52.037 -0.079 0.000 0.620 19 A CB -0.808 18.088 19.000 -0.174 0.000 0.822 19 A HN 0.245 nan 8.150 nan 0.000 0.443 20 Y N -0.267 120.050 120.300 0.028 0.000 2.128 20 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 20 Y C 2.492 178.403 175.900 0.019 0.000 1.154 20 Y CA 1.736 59.851 58.100 0.024 0.000 1.149 20 Y CB -0.704 37.770 38.460 0.024 0.000 0.976 20 Y HN 0.447 nan 8.280 nan 0.000 0.505 21 E N 0.214 120.524 120.200 0.184 0.000 2.110 21 E HA -0.152 4.198 4.350 0.000 0.000 0.193 21 E C 2.241 178.882 176.600 0.070 0.000 0.988 21 E CA 1.192 57.655 56.400 0.104 0.000 0.804 21 E CB -0.382 29.366 29.700 0.080 0.000 0.745 21 E HN 0.334 nan 8.360 nan 0.000 0.458 22 A N -0.061 122.793 122.820 0.057 0.000 1.902 22 A HA -0.130 4.190 4.320 0.000 0.000 0.217 22 A C 2.477 180.085 177.584 0.040 0.000 1.181 22 A CA 1.583 53.642 52.037 0.036 0.000 0.623 22 A CB -0.763 18.249 19.000 0.020 0.000 0.818 22 A HN 0.195 nan 8.150 nan 0.000 0.443 23 V N 0.340 120.287 119.914 0.055 0.000 2.295 23 V HA -0.287 3.833 4.120 0.000 0.000 0.246 23 V C 2.555 178.681 176.094 0.053 0.000 1.049 23 V CA 2.456 64.790 62.300 0.056 0.000 1.024 23 V CB -0.671 31.198 31.823 0.078 0.000 0.648 23 V HN 0.715 nan 8.190 nan 0.000 0.447 24 K N 0.119 120.557 120.400 0.064 0.000 2.002 24 K HA -0.197 4.123 4.320 0.000 0.000 0.209 24 K C 2.403 179.023 176.600 0.034 0.000 1.048 24 K CA 1.628 57.943 56.287 0.047 0.000 0.930 24 K CB -0.164 32.365 32.500 0.047 0.000 0.714 24 K HN 0.341 nan 8.250 nan 0.000 0.438 25 R N -0.097 120.423 120.500 0.033 0.000 2.096 25 R HA -0.086 4.254 4.340 0.000 0.000 0.235 25 R C 2.392 178.705 176.300 0.021 0.000 1.127 25 R CA 1.170 57.285 56.100 0.024 0.000 0.968 25 R CB -0.316 29.997 30.300 0.023 0.000 0.861 25 R HN 0.273 nan 8.270 nan 0.000 0.440 26 A N 1.357 124.190 122.820 0.022 0.000 1.930 26 A HA -0.138 4.183 4.320 0.000 0.000 0.217 26 A C 2.150 179.744 177.584 0.017 0.000 1.175 26 A CA 0.913 52.961 52.037 0.018 0.000 0.627 26 A CB -0.410 18.601 19.000 0.018 0.000 0.815 26 A HN 0.113 nan 8.150 nan 0.000 0.443 27 R N 0.309 120.822 120.500 0.021 0.000 2.096 27 R HA -0.131 4.210 4.340 0.000 0.000 0.235 27 R C 1.668 177.977 176.300 0.015 0.000 1.127 27 R CA 1.954 58.065 56.100 0.019 0.000 0.968 27 R CB -0.356 29.957 30.300 0.022 0.000 0.861 27 R HN 0.702 nan 8.270 nan 0.000 0.440 28 E N -0.863 119.346 120.200 0.016 0.000 2.158 28 E HA -0.084 4.266 4.350 0.000 0.000 0.191 28 E C 1.308 177.915 176.600 0.011 0.000 0.982 28 E CA 1.677 58.085 56.400 0.013 0.000 0.823 28 E CB 0.228 29.936 29.700 0.013 0.000 0.766 28 E HN 0.542 nan 8.360 nan 0.000 0.468 29 T N -3.618 110.942 114.554 0.011 0.000 3.016 29 T HA 0.323 4.673 4.350 0.000 0.000 0.271 29 T C 0.633 175.339 174.700 0.009 0.000 0.968 29 T CA 0.033 62.138 62.100 0.009 0.000 0.891 29 T CB 1.066 69.940 68.868 0.010 0.000 1.149 29 T HN 0.114 nan 8.240 nan 0.000 0.524 30 G N 0.911 109.717 108.800 0.010 0.000 3.291 30 G HA2 0.727 4.687 3.960 0.000 0.000 0.173 30 G HA3 0.727 4.687 3.960 0.000 0.000 0.173 30 G C -1.381 173.525 174.900 0.009 0.000 1.099 30 G CA -1.150 43.955 45.100 0.009 0.000 0.794 30 G HN 0.333 nan 8.290 nan 0.000 0.651 31 R N -0.306 120.200 120.500 0.009 0.000 2.574 31 R HA 0.561 4.901 4.340 0.000 0.000 0.288 31 R C -0.930 175.376 176.300 0.010 0.000 1.004 31 R CA -0.478 55.627 56.100 0.009 0.000 0.895 31 R CB 2.215 32.519 30.300 0.007 0.000 1.191 31 R HN 0.672 nan 8.270 nan 0.000 0.444 32 I N -1.926 118.651 120.570 0.011 0.000 2.892 32 I HA 0.627 4.797 4.170 0.000 0.000 0.306 32 I C -0.904 175.219 176.117 0.010 0.000 1.078 32 I CA -1.219 60.089 61.300 0.012 0.000 1.032 32 I CB 2.193 40.203 38.000 0.016 0.000 1.229 32 I HN 0.145 nan 8.210 nan 0.000 0.435 33 K N 3.227 123.632 120.400 0.009 0.000 2.156 33 K HA 0.584 4.904 4.320 0.000 0.000 0.254 33 K C -1.156 175.449 176.600 0.009 0.000 0.950 33 K CA -0.697 55.595 56.287 0.008 0.000 0.849 33 K CB 2.035 34.539 32.500 0.006 0.000 1.100 33 K HN 0.633 nan 8.250 nan 0.000 0.434 34 K N 0.235 120.641 120.400 0.009 0.000 2.316 34 K HA 0.653 4.973 4.320 0.000 0.000 0.251 34 K C -0.279 176.325 176.600 0.007 0.000 0.934 34 K CA -0.855 55.438 56.287 0.010 0.000 0.802 34 K CB 2.012 34.519 32.500 0.013 0.000 1.171 34 K HN 0.790 nan 8.250 nan 0.000 0.426 35 G N 0.522 109.325 108.800 0.005 0.000 2.705 35 G HA2 -0.263 3.697 3.960 0.000 0.000 0.686 35 G HA3 -0.263 3.697 3.960 0.000 0.000 0.686 35 G C 0.672 175.572 174.900 -0.000 0.000 1.285 35 G CA -0.208 44.893 45.100 0.002 0.000 0.800 35 G HN 0.696 nan 8.290 nan 0.000 0.611 36 T N -1.367 113.187 114.554 0.000 0.000 2.821 36 T HA -0.146 4.204 4.350 0.000 0.000 0.267 36 T C 1.951 176.673 174.700 0.037 0.000 1.046 36 T CA 1.955 64.064 62.100 0.014 0.000 1.139 36 T CB -0.195 68.693 68.868 0.033 0.000 0.871 36 T HN 0.726 nan 8.240 nan 0.000 0.454 37 N N 0.990 119.702 118.700 0.021 0.000 2.084 37 N HA -0.150 4.590 4.740 0.000 0.000 0.190 37 N C 1.825 177.344 175.510 0.014 0.000 1.030 37 N CA 1.470 54.529 53.050 0.014 0.000 0.849 37 N CB -0.074 38.414 38.487 0.001 0.000 1.012 37 N HN 0.424 nan 8.380 nan 0.000 0.423 38 E N 0.030 120.236 120.200 0.009 0.000 2.152 38 E HA -0.044 4.306 4.350 0.000 0.000 0.192 38 E C 1.884 178.489 176.600 0.009 0.000 0.983 38 E CA 0.709 57.113 56.400 0.008 0.000 0.818 38 E CB -0.514 29.189 29.700 0.005 0.000 0.758 38 E HN 0.428 nan 8.360 nan 0.000 0.467 39 T N 0.939 115.498 114.554 0.007 0.000 2.708 39 T HA -0.111 4.239 4.350 0.000 0.000 0.266 39 T C 1.968 176.674 174.700 0.010 0.000 1.037 39 T CA 1.853 63.953 62.100 0.000 0.000 1.146 39 T CB -0.407 68.450 68.868 -0.018 0.000 0.865 39 T HN 0.170 nan 8.240 nan 0.000 0.435 40 T N 1.913 116.490 114.554 0.038 0.000 2.746 40 T HA -0.071 4.279 4.350 0.000 0.000 0.267 40 T C 2.039 176.763 174.700 0.040 0.000 1.039 40 T CA 1.134 63.279 62.100 0.077 0.000 1.142 40 T CB -0.183 68.787 68.868 0.169 0.000 0.866 40 T HN 0.408 nan 8.240 nan 0.000 0.444 41 K N 1.057 121.471 120.400 0.024 0.000 2.057 41 K HA 0.025 4.345 4.320 0.000 0.000 0.207 41 K C 2.641 179.248 176.600 0.011 0.000 1.049 41 K CA 1.219 57.514 56.287 0.013 0.000 0.931 41 K CB -0.289 32.215 32.500 0.007 0.000 0.714 41 K HN 0.274 nan 8.250 nan 0.000 0.440 42 A N 0.815 123.641 122.820 0.010 0.000 1.972 42 A HA -0.113 4.207 4.320 0.000 0.000 0.219 42 A C 2.315 179.905 177.584 0.010 0.000 1.169 42 A CA 1.347 53.389 52.037 0.008 0.000 0.635 42 A CB -0.503 18.501 19.000 0.007 0.000 0.810 42 A HN 0.077 nan 8.150 nan 0.000 0.446 43 V N -0.354 119.567 119.914 0.011 0.000 2.323 43 V HA -0.199 3.922 4.120 0.000 0.000 0.244 43 V C 2.514 178.617 176.094 0.016 0.000 1.041 43 V CA 2.229 64.536 62.300 0.012 0.000 1.025 43 V CB -0.671 31.155 31.823 0.004 0.000 0.656 43 V HN 0.674 nan 8.190 nan 0.000 0.451 44 E N 0.554 120.765 120.200 0.018 0.000 2.118 44 E HA -0.215 4.136 4.350 0.000 0.000 0.195 44 E C 2.217 178.824 176.600 0.012 0.000 0.992 44 E CA 1.467 57.876 56.400 0.016 0.000 0.804 44 E CB -0.131 29.577 29.700 0.014 0.000 0.741 44 E HN 0.491 nan 8.360 nan 0.000 0.458 45 R N -1.586 118.920 120.500 0.010 0.000 2.310 45 R HA 0.201 4.542 4.340 0.000 0.000 0.202 45 R C 1.052 177.357 176.300 0.009 0.000 0.933 45 R CA 0.523 56.628 56.100 0.008 0.000 1.054 45 R CB 0.438 30.741 30.300 0.006 0.000 0.985 45 R HN 0.255 nan 8.270 nan 0.000 0.489 46 G N 1.039 109.845 108.800 0.011 0.000 2.160 46 G HA2 -0.260 3.700 3.960 0.000 0.000 0.251 46 G HA3 -0.260 3.700 3.960 0.000 0.000 0.251 46 G C 0.521 175.426 174.900 0.010 0.000 1.008 46 G CA 0.082 45.188 45.100 0.011 0.000 0.724 46 G HN 0.295 nan 8.290 nan 0.000 0.514 47 L N -0.357 120.872 121.223 0.009 0.000 2.463 47 L HA 0.454 4.794 4.340 0.000 0.000 0.219 47 L C 1.963 178.838 176.870 0.009 0.000 1.088 47 L CA 0.573 55.418 54.840 0.008 0.000 0.849 47 L CB -0.028 42.035 42.059 0.007 0.000 1.012 47 L HN 0.444 nan 8.230 nan 0.000 0.468 48 A N 0.435 123.261 122.820 0.010 0.000 2.450 48 A HA 0.185 4.505 4.320 0.000 0.000 0.255 48 A C 0.883 178.475 177.584 0.013 0.000 1.096 48 A CA -0.220 51.824 52.037 0.011 0.000 0.778 48 A CB 0.395 19.401 19.000 0.011 0.000 1.031 48 A HN 0.034 nan 8.150 nan 0.000 0.494 49 K N 0.816 121.223 120.400 0.011 0.000 2.211 49 K HA 0.184 4.504 4.320 0.000 0.000 0.201 49 K C -0.171 176.436 176.600 0.012 0.000 1.052 49 K CA 0.655 56.948 56.287 0.010 0.000 0.973 49 K CB -0.349 32.155 32.500 0.006 0.000 0.766 49 K HN 0.580 nan 8.250 nan 0.000 0.466 50 L N -0.140 121.091 121.223 0.014 0.000 2.565 50 L HA 0.312 4.652 4.340 0.000 0.000 0.261 50 L C -1.701 175.180 176.870 0.019 0.000 0.932 50 L CA -0.635 54.215 54.840 0.017 0.000 0.878 50 L CB 2.288 44.350 42.059 0.006 0.000 1.333 50 L HN -0.267 nan 8.230 nan 0.000 0.409 51 V N 4.952 124.886 119.914 0.034 0.000 2.435 51 V HA 0.664 4.784 4.120 0.000 0.000 0.290 51 V C -0.538 175.560 176.094 0.006 0.000 1.030 51 V CA -0.662 61.647 62.300 0.016 0.000 0.881 51 V CB 1.857 33.683 31.823 0.006 0.000 0.983 51 V HN 0.519 nan 8.190 nan 0.000 0.445 52 V N 6.387 126.291 119.914 -0.017 0.000 2.448 52 V HA 0.548 4.669 4.120 0.000 0.000 0.295 52 V C -0.304 175.772 176.094 -0.030 0.000 1.025 52 V CA -0.379 61.901 62.300 -0.033 0.000 0.859 52 V CB 1.658 33.464 31.823 -0.027 0.000 0.988 52 V HN 0.675 nan 8.190 nan 0.000 0.431 53 I N 3.804 124.354 120.570 -0.033 0.000 2.436 53 I HA 0.662 4.832 4.170 0.000 0.000 0.289 53 I C 0.505 176.727 176.117 0.175 0.000 1.010 53 I CA -0.689 60.634 61.300 0.038 0.000 1.098 53 I CB 1.942 39.947 38.000 0.008 0.000 1.266 53 I HN 0.666 nan 8.210 nan 0.000 0.434 54 A N 4.874 127.793 122.820 0.164 0.000 2.425 54 A HA 0.245 4.565 4.320 0.000 0.000 0.249 54 A C 0.804 178.565 177.584 0.295 0.000 1.084 54 A CA -0.120 52.033 52.037 0.194 0.000 0.781 54 A CB 0.231 19.320 19.000 0.149 0.000 1.019 54 A HN 0.873 nan 8.150 nan 0.000 0.490 55 E N 0.319 120.637 120.200 0.196 0.000 2.435 55 E HA -0.073 4.277 4.350 0.000 0.000 0.195 55 E C -0.275 176.375 176.600 0.084 0.000 1.029 55 E CA 0.776 57.219 56.400 0.071 0.000 0.865 55 E CB 0.204 29.864 29.700 -0.066 0.000 0.833 55 E HN 0.811 nan 8.360 nan 0.000 0.510 56 D N 0.067 120.550 120.400 0.139 0.000 2.670 56 D HA 0.040 4.681 4.640 0.000 0.000 0.255 56 D C -0.072 176.300 176.300 0.121 0.000 1.286 56 D CA -0.333 53.729 54.000 0.103 0.000 0.830 56 D CB -0.098 40.741 40.800 0.065 0.000 1.065 56 D HN -0.204 nan 8.370 nan 0.000 0.486 57 V N 0.711 120.733 119.914 0.180 0.000 2.614 57 V HA 0.335 4.455 4.120 0.000 0.000 0.291 57 V C -0.154 175.998 176.094 0.096 0.000 1.049 57 V CA 0.044 62.408 62.300 0.107 0.000 1.038 57 V CB 1.102 32.949 31.823 0.039 0.000 0.980 57 V HN 0.207 nan 8.190 nan 0.000 0.481 58 D N 4.236 124.669 120.400 0.054 0.000 2.764 58 D HA 0.458 5.098 4.640 0.000 0.000 0.227 58 D C -2.414 173.902 176.300 0.026 0.000 1.347 58 D CA -0.863 53.164 54.000 0.045 0.000 0.953 58 D CB 1.697 42.523 40.800 0.043 0.000 1.476 58 D HN 0.431 nan 8.370 nan 0.000 0.585 59 P HA 0.285 nan 4.420 nan 0.000 0.271 59 P C -2.128 175.183 177.300 0.018 0.000 1.216 59 P CA -1.123 61.990 63.100 0.023 0.000 0.776 59 P CB 0.782 32.490 31.700 0.013 0.000 0.881 60 P HA -0.059 nan 4.420 nan 0.000 0.229 60 P C 1.201 178.458 177.300 -0.072 0.000 1.160 60 P CA 0.725 63.841 63.100 0.026 0.000 0.777 60 P CB 0.421 32.248 31.700 0.212 0.000 0.814 61 E N 0.731 120.920 120.200 -0.017 0.000 2.130 61 E HA -0.173 4.177 4.350 0.000 0.000 0.196 61 E C 2.021 178.607 176.600 -0.023 0.000 0.998 61 E CA 1.280 57.672 56.400 -0.013 0.000 0.806 61 E CB -0.511 29.191 29.700 0.003 0.000 0.738 61 E HN 0.438 nan 8.360 nan 0.000 0.459 62 I N -1.123 119.423 120.570 -0.041 0.000 2.567 62 I HA -0.166 4.004 4.170 0.000 0.000 0.257 62 I C 2.149 178.250 176.117 -0.026 0.000 1.184 62 I CA 1.146 62.439 61.300 -0.012 0.000 1.451 62 I CB -0.448 37.539 38.000 -0.022 0.000 1.089 62 I HN -0.088 nan 8.210 nan 0.000 0.441 63 V N -1.065 118.709 119.914 -0.233 0.000 3.660 63 V HA 0.130 4.250 4.120 0.000 0.000 0.276 63 V C 2.314 178.111 176.094 -0.495 0.000 1.317 63 V CA 0.556 62.594 62.300 -0.436 0.000 1.097 63 V CB -0.067 31.369 31.823 -0.644 0.000 0.863 63 V HN 0.533 nan 8.190 nan 0.000 0.438 64 M N 1.230 120.664 119.600 -0.276 0.000 2.296 64 M HA -0.078 4.402 4.480 0.000 0.000 0.265 64 M C 2.101 178.363 176.300 -0.064 0.000 1.064 64 M CA 2.270 57.497 55.300 -0.121 0.000 1.109 64 M CB -1.217 31.398 32.600 0.025 0.000 1.396 64 M HN 0.586 nan 8.290 nan 0.000 0.430 65 H N 0.369 119.386 119.070 -0.089 0.000 2.548 65 H HA 0.175 4.732 4.556 0.000 0.000 0.268 65 H C 1.771 177.040 175.328 -0.098 0.000 0.975 65 H CA 0.498 56.505 56.048 -0.068 0.000 1.195 65 H CB -0.539 29.186 29.762 -0.060 0.000 1.397 65 H HN 0.459 nan 8.280 nan 0.000 0.572 66 L N 0.793 121.517 121.223 -0.831 0.000 2.027 66 L HA -0.034 4.307 4.340 0.000 0.000 0.206 66 L C -0.322 176.264 176.870 -0.474 0.000 1.074 66 L CA 1.001 55.439 54.840 -0.670 0.000 0.745 66 L CB -1.090 40.602 42.059 -0.613 0.000 0.898 66 L HN 0.275 nan 8.230 nan 0.000 0.433 67 P HA -0.204 nan 4.420 nan 0.000 0.215 67 P C 1.874 178.974 177.300 -0.333 0.000 1.157 67 P CA 1.487 64.106 63.100 -0.802 0.000 0.874 67 P CB 0.062 31.467 31.700 -0.491 0.000 0.790 68 L N -1.850 119.296 121.223 -0.128 0.000 2.141 68 L HA -0.147 4.194 4.340 0.000 0.000 0.209 68 L C 2.360 179.229 176.870 -0.001 0.000 1.094 68 L CA 0.824 55.660 54.840 -0.007 0.000 0.763 68 L CB -0.840 41.235 42.059 0.028 0.000 0.908 68 L HN 0.014 nan 8.230 nan 0.000 0.437 69 L N -0.466 120.739 121.223 -0.029 0.000 2.027 69 L HA -0.205 4.135 4.340 0.000 0.000 0.206 69 L C 2.598 179.467 176.870 -0.002 0.000 1.074 69 L CA 1.722 56.565 54.840 0.005 0.000 0.745 69 L CB -0.563 41.520 42.059 0.040 0.000 0.898 69 L HN 0.229 nan 8.230 nan 0.000 0.433 70 C N -0.081 119.191 119.300 -0.047 0.000 2.398 70 C HA -0.185 4.275 4.460 0.000 0.000 0.276 70 C C 2.396 177.448 174.990 0.103 0.000 1.222 70 C CA 0.945 59.980 59.018 0.027 0.000 1.746 70 C CB -1.150 26.613 27.740 0.038 0.000 2.039 70 C HN 0.597 nan 8.230 nan 0.000 0.470 71 D N 0.205 120.683 120.400 0.131 0.000 2.104 71 D HA -0.155 4.485 4.640 0.000 0.000 0.194 71 D C 2.107 178.455 176.300 0.080 0.000 0.994 71 D CA 1.338 55.422 54.000 0.140 0.000 0.830 71 D CB -0.677 40.221 40.800 0.163 0.000 0.959 71 D HN 0.660 nan 8.370 nan 0.000 0.452 72 E N 0.533 120.769 120.200 0.059 0.000 2.097 72 E HA -0.205 4.145 4.350 0.000 0.000 0.196 72 E C 1.167 177.789 176.600 0.037 0.000 1.000 72 E CA 1.055 57.480 56.400 0.043 0.000 0.804 72 E CB 0.222 29.943 29.700 0.036 0.000 0.740 72 E HN 0.012 nan 8.360 nan 0.000 0.454 73 K N 0.432 120.856 120.400 0.039 0.000 2.444 73 K HA 0.014 4.334 4.320 0.000 0.000 0.193 73 K C 0.117 176.738 176.600 0.035 0.000 1.024 73 K CA 0.131 56.438 56.287 0.032 0.000 1.077 73 K CB 0.444 32.961 32.500 0.029 0.000 0.833 73 K HN 0.069 nan 8.250 nan 0.000 0.517 74 K N 0.470 120.897 120.400 0.045 0.000 3.096 74 K HA -0.189 4.131 4.320 0.000 0.000 0.266 74 K C -0.241 176.383 176.600 0.041 0.000 1.043 74 K CA 0.629 56.940 56.287 0.041 0.000 0.758 74 K CB -2.359 30.156 32.500 0.025 0.000 1.260 74 K HN 0.288 nan 8.250 nan 0.000 0.481 75 I N 2.113 122.721 120.570 0.063 0.000 2.354 75 I HA 0.221 4.391 4.170 0.000 0.000 0.292 75 I C -1.773 174.407 176.117 0.105 0.000 0.989 75 I CA -2.324 59.014 61.300 0.063 0.000 1.188 75 I CB 1.649 39.681 38.000 0.053 0.000 1.342 75 I HN -0.129 nan 8.210 nan 0.000 0.457 76 P HA 0.181 nan 4.420 nan 0.000 0.274 76 P C -1.597 175.770 177.300 0.112 0.000 1.231 76 P CA 0.071 63.191 63.100 0.034 0.000 0.790 76 P CB 0.497 32.178 31.700 -0.031 0.000 0.951 77 Y N -0.751 119.538 120.300 -0.018 0.000 2.581 77 Y HA 0.818 5.369 4.550 0.001 0.000 0.345 77 Y C -1.438 174.432 175.900 -0.049 0.000 1.036 77 Y CA -1.496 56.559 58.100 -0.076 0.000 1.042 77 Y CB 1.221 39.589 38.460 -0.155 0.000 1.289 77 Y HN 0.310 nan 8.280 nan 0.000 0.471 78 V N 1.846 121.742 119.914 -0.030 0.000 3.049 78 V HA 0.548 4.668 4.120 0.000 0.000 0.309 78 V C -1.896 174.068 176.094 -0.218 0.000 1.148 78 V CA -1.038 61.213 62.300 -0.082 0.000 0.990 78 V CB 2.239 34.058 31.823 -0.007 0.000 1.039 78 V HN 0.779 nan 8.190 nan 0.000 0.430 79 Y N 3.744 124.049 120.300 0.009 0.000 2.387 79 Y HA 0.722 5.272 4.550 0.000 0.000 0.330 79 Y C 0.297 176.141 175.900 -0.094 0.000 1.133 79 Y CA -0.466 57.604 58.100 -0.049 0.000 1.152 79 Y CB 1.919 40.299 38.460 -0.133 0.000 1.215 79 Y HN 0.591 nan 8.280 nan 0.000 0.466 80 V N -0.106 119.842 119.914 0.055 0.000 2.735 80 V HA 0.497 4.617 4.120 0.000 0.000 0.310 80 V C -2.722 173.407 176.094 0.058 0.000 1.061 80 V CA -2.700 59.541 62.300 -0.098 0.000 0.913 80 V CB 2.156 33.705 31.823 -0.457 0.000 1.005 80 V HN 0.467 nan 8.190 nan 0.000 0.428 81 P HA -0.014 nan 4.420 nan 0.000 0.220 81 P C 0.565 177.951 177.300 0.144 0.000 1.148 81 P CA 1.282 64.448 63.100 0.109 0.000 0.803 81 P CB 0.286 32.051 31.700 0.109 0.000 0.782 82 S N -0.501 115.342 115.700 0.237 0.000 2.640 82 S HA 0.222 4.692 4.470 0.000 0.000 0.320 82 S C 1.173 175.889 174.600 0.192 0.000 1.097 82 S CA -0.812 57.498 58.200 0.184 0.000 1.092 82 S CB 0.427 63.714 63.200 0.144 0.000 0.988 82 S HN 0.003 nan 8.310 nan 0.000 0.470 83 K N 4.470 124.949 120.400 0.131 0.000 2.103 83 K HA -0.115 4.206 4.320 0.000 0.000 0.207 83 K C 1.450 178.100 176.600 0.084 0.000 1.048 83 K CA 1.125 57.477 56.287 0.109 0.000 0.930 83 K CB -0.167 32.381 32.500 0.080 0.000 0.716 83 K HN 0.480 nan 8.250 nan 0.000 0.444 84 K N 0.858 121.292 120.400 0.057 0.000 2.026 84 K HA -0.076 4.244 4.320 0.000 0.000 0.208 84 K C 2.401 179.001 176.600 -0.001 0.000 1.048 84 K CA 1.595 57.895 56.287 0.022 0.000 0.929 84 K CB -0.096 32.408 32.500 0.006 0.000 0.713 84 K HN 0.194 nan 8.250 nan 0.000 0.439 85 R N 0.441 120.924 120.500 -0.028 0.000 2.115 85 R HA -0.091 4.249 4.340 0.000 0.000 0.230 85 R C 2.295 178.575 176.300 -0.034 0.000 1.111 85 R CA 0.707 56.701 56.100 -0.177 0.000 0.976 85 R CB -0.283 29.684 30.300 -0.556 0.000 0.870 85 R HN 0.103 nan 8.270 nan 0.000 0.445 86 L N 0.368 121.706 121.223 0.192 0.000 2.093 86 L HA 0.006 4.346 4.340 0.000 0.000 0.208 86 L C 2.072 179.012 176.870 0.117 0.000 1.085 86 L CA 1.869 56.857 54.840 0.247 0.000 0.755 86 L CB -0.843 41.347 42.059 0.218 0.000 0.904 86 L HN 0.141 nan 8.230 nan 0.000 0.435 87 G N -1.246 107.596 108.800 0.071 0.000 2.402 87 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 87 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 87 G C 1.475 176.390 174.900 0.026 0.000 1.162 87 G CA 0.703 45.827 45.100 0.041 0.000 0.777 87 G HN 0.522 nan 8.290 nan 0.000 0.539 88 E N 0.504 120.708 120.200 0.006 0.000 2.058 88 E HA -0.126 4.224 4.350 0.000 0.000 0.194 88 E C 2.780 179.382 176.600 0.004 0.000 0.997 88 E CA 1.166 57.559 56.400 -0.012 0.000 0.801 88 E CB -0.278 29.393 29.700 -0.049 0.000 0.746 88 E HN 0.326 nan 8.360 nan 0.000 0.450 89 A N 0.985 123.818 122.820 0.023 0.000 1.940 89 A HA -0.092 4.229 4.320 0.000 0.000 0.219 89 A C 2.287 179.901 177.584 0.050 0.000 1.176 89 A CA 1.754 53.823 52.037 0.054 0.000 0.631 89 A CB -0.637 18.442 19.000 0.133 0.000 0.814 89 A HN 0.402 nan 8.150 nan 0.000 0.446 90 A N -1.806 121.044 122.820 0.050 0.000 2.235 90 A HA 0.393 4.713 4.320 0.000 0.000 0.208 90 A C 1.786 179.385 177.584 0.025 0.000 1.172 90 A CA 1.229 53.289 52.037 0.039 0.000 0.786 90 A CB -1.043 17.981 19.000 0.039 0.000 0.804 90 A HN 1.942 nan 8.150 nan 0.000 0.479 91 G N -0.529 108.283 108.800 0.020 0.000 2.136 91 G HA2 -0.247 3.714 3.960 0.000 0.000 0.242 91 G HA3 -0.247 3.714 3.960 0.000 0.000 0.242 91 G C 0.231 175.137 174.900 0.010 0.000 0.989 91 G CA 0.434 45.542 45.100 0.013 0.000 0.682 91 G HN 1.289 nan 8.290 nan 0.000 0.522 92 I N -4.500 116.076 120.570 0.011 0.000 3.076 92 I HA 0.801 4.971 4.170 0.000 0.000 0.313 92 I C 0.850 176.971 176.117 0.006 0.000 1.053 92 I CA -1.228 60.078 61.300 0.009 0.000 1.048 92 I CB 1.114 39.121 38.000 0.011 0.000 1.264 92 I HN -0.197 nan 8.210 nan 0.000 0.498 93 E N 1.330 121.533 120.200 0.005 0.000 2.479 93 E HA 0.145 4.496 4.350 0.000 0.000 0.193 93 E C 0.214 176.815 176.600 0.003 0.000 1.049 93 E CA 0.319 56.721 56.400 0.002 0.000 0.870 93 E CB 0.502 30.203 29.700 0.002 0.000 0.944 93 E HN 0.582 nan 8.360 nan 0.000 0.492 94 V N -3.500 116.418 119.914 0.006 0.000 3.156 94 V HA 0.828 4.948 4.120 0.000 0.000 0.310 94 V C -0.043 176.059 176.094 0.014 0.000 1.234 94 V CA -1.290 61.015 62.300 0.008 0.000 1.065 94 V CB 1.227 33.055 31.823 0.008 0.000 1.088 94 V HN -0.069 nan 8.190 nan 0.000 0.451 95 A N 0.355 123.185 122.820 0.017 0.000 2.466 95 A HA 0.778 5.098 4.320 0.000 0.000 0.238 95 A C 0.391 177.992 177.584 0.029 0.000 1.074 95 A CA 0.327 52.381 52.037 0.027 0.000 0.774 95 A CB -0.078 18.940 19.000 0.030 0.000 1.015 95 A HN 2.383 nan 8.150 nan 0.000 0.498 96 A N 0.635 123.479 122.820 0.040 0.000 2.355 96 A HA 0.672 4.993 4.320 0.000 0.000 0.317 96 A C 0.825 178.434 177.584 0.041 0.000 1.094 96 A CA 0.031 52.089 52.037 0.036 0.000 0.764 96 A CB 1.157 20.180 19.000 0.039 0.000 1.230 96 A HN 1.915 nan 8.150 nan 0.000 0.448 97 A N 1.459 124.292 122.820 0.021 0.000 1.930 97 A HA 0.423 4.743 4.320 0.000 0.000 0.215 97 A C 1.149 178.734 177.584 0.002 0.000 1.176 97 A CA 1.634 53.676 52.037 0.009 0.000 0.632 97 A CB -0.345 18.640 19.000 -0.025 0.000 0.819 97 A HN 2.025 nan 8.150 nan 0.000 0.445 98 S N -2.680 113.018 115.700 -0.005 0.000 2.565 98 S HA 0.647 5.117 4.470 0.000 0.000 0.269 98 S C -1.245 173.353 174.600 -0.002 0.000 1.153 98 S CA -0.577 57.614 58.200 -0.016 0.000 0.835 98 S CB 1.595 64.759 63.200 -0.060 0.000 1.122 98 S HN 0.495 nan 8.310 nan 0.000 0.462 99 V N 0.663 120.575 119.914 -0.002 0.000 2.841 99 V HA 0.882 5.003 4.120 0.000 0.000 0.310 99 V C -0.277 175.816 176.094 -0.002 0.000 1.090 99 V CA -0.386 61.917 62.300 0.006 0.000 0.930 99 V CB 1.928 33.764 31.823 0.021 0.000 1.014 99 V HN 1.417 nan 8.190 nan 0.000 0.425 100 A N 4.972 127.792 122.820 0.001 0.000 2.303 100 A HA 0.832 5.152 4.320 0.000 0.000 0.320 100 A C -0.655 176.934 177.584 0.008 0.000 1.192 100 A CA -0.484 51.555 52.037 0.002 0.000 0.821 100 A CB 0.539 19.540 19.000 0.001 0.000 1.188 100 A HN 0.766 nan 8.150 nan 0.000 0.492 101 I N 4.376 124.951 120.570 0.009 0.000 2.337 101 I HA 0.106 4.276 4.170 0.000 0.000 0.291 101 I C 0.412 176.535 176.117 0.009 0.000 1.046 101 I CA -0.371 60.935 61.300 0.010 0.000 1.324 101 I CB 0.818 38.825 38.000 0.010 0.000 1.409 101 I HN 0.611 nan 8.210 nan 0.000 0.494 102 I N 4.211 124.786 120.570 0.009 0.000 2.685 102 I HA 0.088 4.258 4.170 0.000 0.000 0.251 102 I C 1.000 177.121 176.117 0.007 0.000 1.102 102 I CA 1.031 62.336 61.300 0.008 0.000 1.442 102 I CB -0.371 37.633 38.000 0.007 0.000 1.194 102 I HN 0.579 nan 8.210 nan 0.000 0.448 103 E N 2.188 122.392 120.200 0.008 0.000 2.235 103 E HA 0.248 4.598 4.350 0.000 0.000 0.252 103 E C -2.095 174.510 176.600 0.008 0.000 0.886 103 E CA -1.845 54.560 56.400 0.007 0.000 0.767 103 E CB 2.343 32.047 29.700 0.007 0.000 1.205 103 E HN -0.083 nan 8.360 nan 0.000 0.421 104 P HA -0.046 nan 4.420 nan 0.000 0.218 104 P C 0.805 178.111 177.300 0.009 0.000 1.149 104 P CA 1.445 64.550 63.100 0.009 0.000 0.817 104 P CB 0.139 31.843 31.700 0.007 0.000 0.785 105 G N 0.457 109.262 108.800 0.008 0.000 2.611 105 G HA2 -0.330 3.630 3.960 0.000 0.000 0.301 105 G HA3 -0.330 3.630 3.960 0.000 0.000 0.301 105 G C 0.607 175.512 174.900 0.008 0.000 1.233 105 G CA 0.727 45.832 45.100 0.008 0.000 0.993 105 G HN 0.165 nan 8.290 nan 0.000 0.553 106 D N 1.462 121.867 120.400 0.009 0.000 2.378 106 D HA 0.262 4.902 4.640 0.000 0.000 0.222 106 D C 2.294 178.600 176.300 0.011 0.000 0.980 106 D CA 1.329 55.334 54.000 0.009 0.000 0.907 106 D CB -0.453 40.353 40.800 0.010 0.000 0.899 106 D HN 0.811 nan 8.370 nan 0.000 0.527 107 A N 0.257 123.085 122.820 0.012 0.000 2.278 107 A HA 0.002 4.322 4.320 0.000 0.000 0.212 107 A C 1.887 179.477 177.584 0.009 0.000 1.213 107 A CA 0.244 52.289 52.037 0.013 0.000 0.840 107 A CB -0.117 18.892 19.000 0.016 0.000 0.866 107 A HN 0.002 nan 8.150 nan 0.000 0.489 108 E N 0.340 120.544 120.200 0.007 0.000 2.070 108 E HA -0.169 4.181 4.350 0.000 0.000 0.197 108 E C 1.874 178.476 176.600 0.003 0.000 1.004 108 E CA 2.435 58.837 56.400 0.004 0.000 0.805 108 E CB -0.464 29.238 29.700 0.004 0.000 0.744 108 E HN 0.472 nan 8.360 nan 0.000 0.451 109 T N 0.656 115.212 114.554 0.004 0.000 2.708 109 T HA -0.100 4.251 4.350 0.000 0.000 0.266 109 T C 1.887 176.589 174.700 0.002 0.000 1.037 109 T CA 1.347 63.448 62.100 0.002 0.000 1.146 109 T CB -0.302 68.569 68.868 0.004 0.000 0.865 109 T HN 0.111 nan 8.240 nan 0.000 0.435 110 L N 0.709 121.936 121.223 0.006 0.000 2.046 110 L HA -0.104 4.236 4.340 0.000 0.000 0.208 110 L C 2.684 179.554 176.870 0.001 0.000 1.077 110 L CA 0.924 55.768 54.840 0.006 0.000 0.747 110 L CB -0.720 41.347 42.059 0.013 0.000 0.896 110 L HN 0.140 nan 8.230 nan 0.000 0.432 111 V N -0.196 119.719 119.914 0.001 0.000 2.295 111 V HA -0.303 3.817 4.120 0.000 0.000 0.246 111 V C 2.617 178.706 176.094 -0.008 0.000 1.049 111 V CA 1.832 64.131 62.300 -0.003 0.000 1.024 111 V CB -0.598 31.225 31.823 0.000 0.000 0.648 111 V HN 0.405 nan 8.190 nan 0.000 0.447 112 R N -0.321 120.175 120.500 -0.007 0.000 2.096 112 R HA -0.156 4.185 4.340 0.000 0.000 0.235 112 R C 2.328 178.619 176.300 -0.014 0.000 1.127 112 R CA 1.614 57.708 56.100 -0.011 0.000 0.968 112 R CB -0.279 30.016 30.300 -0.008 0.000 0.861 112 R HN 0.622 nan 8.270 nan 0.000 0.440 113 E N 0.425 120.618 120.200 -0.011 0.000 2.077 113 E HA -0.187 4.163 4.350 0.000 0.000 0.193 113 E C 1.988 178.577 176.600 -0.018 0.000 0.989 113 E CA 1.156 57.548 56.400 -0.013 0.000 0.800 113 E CB -0.089 29.607 29.700 -0.006 0.000 0.746 113 E HN 0.328 nan 8.360 nan 0.000 0.452 114 I N 0.554 121.114 120.570 -0.017 0.000 2.202 114 I HA -0.247 3.923 4.170 0.000 0.000 0.242 114 I C 2.357 178.451 176.117 -0.038 0.000 1.091 114 I CA 0.718 62.004 61.300 -0.023 0.000 1.368 114 I CB -0.194 37.794 38.000 -0.019 0.000 1.058 114 I HN -0.024 nan 8.210 nan 0.000 0.410 115 V N 0.725 120.617 119.914 -0.037 0.000 2.332 115 V HA -0.304 3.816 4.120 0.000 0.000 0.248 115 V C 2.534 178.592 176.094 -0.061 0.000 1.055 115 V CA 2.238 64.508 62.300 -0.050 0.000 1.038 115 V CB -0.646 31.155 31.823 -0.036 0.000 0.651 115 V HN 0.434 nan 8.190 nan 0.000 0.450 116 E N 0.642 120.813 120.200 -0.047 0.000 2.072 116 E HA -0.225 4.125 4.350 0.000 0.000 0.191 116 E C 2.075 178.639 176.600 -0.061 0.000 0.985 116 E CA 1.529 57.900 56.400 -0.049 0.000 0.801 116 E CB -0.263 29.416 29.700 -0.035 0.000 0.750 116 E HN 0.461 nan 8.360 nan 0.000 0.452 117 K N -0.505 119.862 120.400 -0.055 0.000 2.103 117 K HA 0.001 4.321 4.320 0.000 0.000 0.204 117 K C 1.890 178.436 176.600 -0.091 0.000 1.052 117 K CA 1.111 57.364 56.287 -0.057 0.000 0.945 117 K CB -0.325 32.154 32.500 -0.035 0.000 0.722 117 K HN 0.076 nan 8.250 nan 0.000 0.443 118 V N 1.025 120.872 119.914 -0.112 0.000 2.427 118 V HA -0.192 3.928 4.120 0.000 0.000 0.248 118 V C 2.305 178.239 176.094 -0.266 0.000 1.051 118 V CA 1.858 64.037 62.300 -0.202 0.000 1.048 118 V CB -0.427 31.279 31.823 -0.195 0.000 0.666 118 V HN 0.388 nan 8.190 nan 0.000 0.456 119 K N 0.256 120.546 120.400 -0.184 0.000 2.063 119 K HA -0.268 4.052 4.320 0.000 0.000 0.208 119 K C 2.234 178.741 176.600 -0.155 0.000 1.048 119 K CA 2.044 58.233 56.287 -0.164 0.000 0.928 119 K CB -0.146 32.290 32.500 -0.108 0.000 0.713 119 K HN 0.594 nan 8.250 nan 0.000 0.442 120 E N 0.539 120.663 120.200 -0.127 0.000 2.051 120 E HA -0.203 4.147 4.350 0.000 0.000 0.192 120 E C 2.046 178.569 176.600 -0.129 0.000 0.991 120 E CA 1.264 57.602 56.400 -0.104 0.000 0.799 120 E CB -0.077 29.579 29.700 -0.074 0.000 0.748 120 E HN 0.326 nan 8.360 nan 0.000 0.449 121 L N 0.198 121.320 121.223 -0.168 0.000 2.012 121 L HA -0.187 4.153 4.340 0.000 0.000 0.210 121 L C 2.854 179.564 176.870 -0.266 0.000 1.073 121 L CA 1.432 56.157 54.840 -0.192 0.000 0.748 121 L CB -0.474 41.452 42.059 -0.221 0.000 0.891 121 L HN 0.089 nan 8.230 nan 0.000 0.431 122 R N -0.092 120.176 120.500 -0.386 0.000 2.115 122 R HA -0.035 4.305 4.340 0.000 0.000 0.226 122 R C 2.452 178.640 176.300 -0.187 0.000 1.100 122 R CA 1.027 56.902 56.100 -0.374 0.000 0.980 122 R CB -0.370 29.652 30.300 -0.462 0.000 0.875 122 R HN 0.346 nan 8.270 nan 0.000 0.445 123 A N 1.623 124.353 122.820 -0.149 0.000 1.933 123 A HA -0.197 4.123 4.320 0.000 0.000 0.218 123 A C 2.069 179.611 177.584 -0.069 0.000 1.175 123 A CA 1.366 53.349 52.037 -0.091 0.000 0.628 123 A CB -0.287 18.667 19.000 -0.077 0.000 0.814 123 A HN 0.201 nan 8.150 nan 0.000 0.444 124 K N -0.358 119.997 120.400 -0.074 0.000 2.025 124 K HA -0.013 4.307 4.320 0.000 0.000 0.207 124 K C 2.098 178.676 176.600 -0.036 0.000 1.049 124 K CA 1.132 57.390 56.287 -0.048 0.000 0.933 124 K CB -0.308 32.166 32.500 -0.044 0.000 0.714 124 K HN 0.332 nan 8.250 nan 0.000 0.438 125 A N 0.392 123.185 122.820 -0.046 0.000 2.015 125 A HA 0.073 4.393 4.320 0.000 0.000 0.219 125 A C 1.404 178.986 177.584 -0.005 0.000 1.163 125 A CA 1.274 53.304 52.037 -0.013 0.000 0.646 125 A CB -0.721 18.284 19.000 0.008 0.000 0.806 125 A HN 0.614 nan 8.150 nan 0.000 0.448 126 G N -1.225 107.560 108.800 -0.025 0.000 2.225 126 G HA2 -0.022 3.938 3.960 0.000 0.000 0.264 126 G HA3 -0.022 3.938 3.960 0.000 0.000 0.264 126 G C 0.245 175.150 174.900 0.009 0.000 1.060 126 G CA 0.897 45.990 45.100 -0.011 0.000 0.833 126 G HN 1.879 nan 8.290 nan 0.000 0.498 127 V N 0.000 119.919 119.914 0.008 0.000 2.409 127 V HA 0.000 4.120 4.120 0.000 0.000 0.244 127 V CA 0.000 62.338 62.300 0.063 0.000 1.235 127 V CB 0.000 31.911 31.823 0.146 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556