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 1qmp_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKVCIADDN RELVSLLDEY ISSQPDMEVI GTAYNGQDCL QMLEEKRPDI DATA SEQUENCE LLLXIIMPHL DGLAVLERIR AGFEHQPNVI MLTAFGQEDV TKKAVELGAS DATA SEQUENCE YFILKPFDME NLAHHIRQVY GKXTPVV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.477 174.600 -0.204 0.000 1.055 2 S CA 0.000 58.127 58.200 -0.122 0.000 1.107 2 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 3 I N 1.471 121.836 120.570 -0.342 0.000 2.396 3 I HA 0.253 4.424 4.170 0.001 0.000 0.289 3 I C 0.200 176.212 176.117 -0.174 0.000 1.056 3 I CA -0.159 60.878 61.300 -0.438 0.000 1.365 3 I CB 0.657 38.333 38.000 -0.540 0.000 1.407 3 I HN 0.471 nan 8.210 nan 0.000 0.509 4 K N 5.965 126.318 120.400 -0.079 0.000 2.253 4 K HA 0.504 4.824 4.320 0.001 0.000 0.277 4 K C -0.930 175.662 176.600 -0.014 0.000 1.053 4 K CA -0.477 55.789 56.287 -0.035 0.000 0.892 4 K CB 1.609 34.103 32.500 -0.010 0.000 1.102 4 K HN 0.330 nan 8.250 nan 0.000 0.469 5 V N 3.214 123.114 119.914 -0.024 0.000 2.513 5 V HA 0.309 4.429 4.120 0.001 0.000 0.299 5 V C -0.198 175.885 176.094 -0.019 0.000 1.035 5 V CA -0.904 61.388 62.300 -0.014 0.000 0.889 5 V CB 1.659 33.475 31.823 -0.013 0.000 0.988 5 V HN 0.875 nan 8.190 nan 0.000 0.440 6 C N 5.186 124.472 119.300 -0.023 0.000 2.493 6 C HA 0.704 5.164 4.460 0.001 0.000 0.326 6 C C -0.098 174.862 174.990 -0.050 0.000 1.200 6 C CA -0.598 58.395 59.018 -0.042 0.000 1.739 6 C CB 0.868 28.578 27.740 -0.050 0.000 2.300 6 C HN 0.737 nan 8.230 nan 0.000 0.500 7 I N 2.788 123.318 120.570 -0.067 0.000 2.436 7 I HA 0.603 4.773 4.170 0.001 0.000 0.289 7 I C 0.075 176.128 176.117 -0.107 0.000 1.010 7 I CA -0.080 61.179 61.300 -0.069 0.000 1.098 7 I CB 1.337 39.311 38.000 -0.043 0.000 1.266 7 I HN 0.717 nan 8.210 nan 0.000 0.434 8 A N 5.263 128.031 122.820 -0.087 0.000 2.332 8 A HA 0.738 5.059 4.320 0.001 0.000 0.300 8 A C -1.202 176.356 177.584 -0.043 0.000 1.153 8 A CA -0.347 51.636 52.037 -0.091 0.000 0.764 8 A CB 1.029 19.982 19.000 -0.079 0.000 1.174 8 A HN 0.714 nan 8.150 nan 0.000 0.467 9 D N 1.737 122.135 120.400 -0.003 0.000 2.706 9 D HA 0.120 4.761 4.640 0.001 0.000 0.225 9 D C -0.868 175.531 176.300 0.164 0.000 1.241 9 D CA -0.182 53.855 54.000 0.062 0.000 0.784 9 D CB 1.822 42.662 40.800 0.067 0.000 1.521 9 D HN 0.480 nan 8.370 nan 0.000 0.461 10 D N 0.983 121.471 120.400 0.146 0.000 2.340 10 D HA -0.064 4.576 4.640 0.001 0.000 0.220 10 D C 0.330 176.713 176.300 0.139 0.000 1.039 10 D CA -0.152 53.958 54.000 0.183 0.000 0.866 10 D CB -0.055 40.809 40.800 0.107 0.000 0.913 10 D HN 0.120 nan 8.370 nan 0.000 0.523 11 N N 1.572 120.351 118.700 0.132 0.000 2.439 11 N HA 0.060 4.801 4.740 0.001 0.000 0.243 11 N C 0.766 176.347 175.510 0.118 0.000 1.088 11 N CA -0.175 52.929 53.050 0.091 0.000 0.940 11 N CB 0.548 39.086 38.487 0.084 0.000 1.180 11 N HN 0.036 nan 8.380 nan 0.000 0.505 12 R N 1.976 122.497 120.500 0.035 0.000 2.096 12 R HA -0.168 4.172 4.340 0.001 0.000 0.235 12 R C 1.329 177.675 176.300 0.077 0.000 1.127 12 R CA 1.350 57.461 56.100 0.019 0.000 0.968 12 R CB 0.050 30.226 30.300 -0.207 0.000 0.861 12 R HN 0.582 nan 8.270 nan 0.000 0.440 13 E N 1.274 121.500 120.200 0.044 0.000 2.077 13 E HA -0.196 4.154 4.350 0.001 0.000 0.193 13 E C 1.793 178.436 176.600 0.071 0.000 0.989 13 E CA 0.982 57.409 56.400 0.046 0.000 0.800 13 E CB -0.203 29.511 29.700 0.024 0.000 0.746 13 E HN 0.164 nan 8.360 nan 0.000 0.452 14 L N -0.076 121.198 121.223 0.085 0.000 2.046 14 L HA -0.091 4.249 4.340 0.001 0.000 0.208 14 L C 2.263 179.214 176.870 0.134 0.000 1.077 14 L CA 1.461 56.365 54.840 0.106 0.000 0.747 14 L CB -0.593 41.541 42.059 0.124 0.000 0.896 14 L HN 0.154 nan 8.230 nan 0.000 0.432 15 V N -0.994 119.015 119.914 0.158 0.000 2.287 15 V HA -0.306 3.815 4.120 0.001 0.000 0.248 15 V C 2.775 178.950 176.094 0.135 0.000 1.053 15 V CA 1.915 64.309 62.300 0.157 0.000 1.027 15 V CB -0.951 31.008 31.823 0.227 0.000 0.646 15 V HN 0.649 nan 8.190 nan 0.000 0.447 16 S N -0.455 115.327 115.700 0.136 0.000 2.370 16 S HA -0.172 4.299 4.470 0.001 0.000 0.226 16 S C 1.940 176.597 174.600 0.095 0.000 1.033 16 S CA 1.784 60.047 58.200 0.104 0.000 1.011 16 S CB -0.353 62.898 63.200 0.086 0.000 0.852 16 S HN 0.505 nan 8.310 nan 0.000 0.457 17 L N 0.783 122.063 121.223 0.094 0.000 2.046 17 L HA -0.095 4.245 4.340 0.001 0.000 0.208 17 L C 2.502 179.458 176.870 0.143 0.000 1.077 17 L CA 1.124 56.023 54.840 0.098 0.000 0.747 17 L CB -0.538 41.561 42.059 0.066 0.000 0.896 17 L HN 0.340 nan 8.230 nan 0.000 0.432 18 L N -0.422 120.894 121.223 0.155 0.000 2.017 18 L HA -0.254 4.086 4.340 0.001 0.000 0.208 18 L C 2.410 179.377 176.870 0.162 0.000 1.073 18 L CA 1.369 56.319 54.840 0.184 0.000 0.745 18 L CB -0.548 41.603 42.059 0.154 0.000 0.894 18 L HN 0.322 nan 8.230 nan 0.000 0.432 19 D N -0.006 120.461 120.400 0.113 0.000 2.097 19 D HA -0.258 4.382 4.640 0.001 0.000 0.195 19 D C 2.036 178.381 176.300 0.074 0.000 0.989 19 D CA 1.532 55.578 54.000 0.077 0.000 0.827 19 D CB 0.086 40.922 40.800 0.060 0.000 0.966 19 D HN 0.361 nan 8.370 nan 0.000 0.456 20 E N -1.286 118.967 120.200 0.088 0.000 2.038 20 E HA -0.263 4.087 4.350 0.001 0.000 0.195 20 E C 2.279 178.927 176.600 0.080 0.000 1.000 20 E CA 0.970 57.414 56.400 0.073 0.000 0.803 20 E CB -0.498 29.250 29.700 0.079 0.000 0.750 20 E HN 0.427 nan 8.360 nan 0.000 0.448 21 Y N 0.982 121.303 120.300 0.036 0.000 2.145 21 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 21 Y C 2.113 178.030 175.900 0.028 0.000 1.145 21 Y CA 2.045 60.167 58.100 0.037 0.000 1.148 21 Y CB -0.188 38.308 38.460 0.059 0.000 0.981 21 Y HN 0.056 nan 8.280 nan 0.000 0.507 22 I N -0.708 119.927 120.570 0.109 0.000 2.286 22 I HA -0.319 3.851 4.170 0.001 0.000 0.248 22 I C 2.350 178.413 176.117 -0.091 0.000 1.115 22 I CA 1.567 62.875 61.300 0.014 0.000 1.392 22 I CB -0.485 37.574 38.000 0.097 0.000 1.065 22 I HN 0.116 nan 8.210 nan 0.000 0.418 23 S N 0.288 115.953 115.700 -0.059 0.000 2.419 23 S HA -0.151 4.319 4.470 0.001 0.000 0.233 23 S C 2.066 176.602 174.600 -0.107 0.000 1.016 23 S CA 1.517 59.678 58.200 -0.065 0.000 0.974 23 S CB -0.336 62.845 63.200 -0.031 0.000 0.786 23 S HN 0.638 nan 8.310 nan 0.000 0.492 24 S N 0.603 116.200 115.700 -0.171 0.000 2.522 24 S HA 0.076 4.547 4.470 0.001 0.000 0.227 24 S C 0.580 175.046 174.600 -0.225 0.000 0.986 24 S CA -0.033 58.053 58.200 -0.190 0.000 0.929 24 S CB -0.109 62.959 63.200 -0.220 0.000 0.769 24 S HN 0.243 nan 8.310 nan 0.000 0.529 25 Q N 2.168 121.813 119.800 -0.259 0.000 2.286 25 Q HA 0.299 4.639 4.340 0.001 0.000 0.257 25 Q C -1.765 174.160 176.000 -0.125 0.000 0.941 25 Q CA -2.300 53.381 55.803 -0.202 0.000 0.912 25 Q CB 0.942 29.564 28.738 -0.194 0.000 1.192 25 Q HN 0.222 nan 8.270 nan 0.000 0.410 26 P HA -0.149 nan 4.420 nan 0.000 0.218 26 P C 0.402 177.658 177.300 -0.073 0.000 1.149 26 P CA 1.240 64.296 63.100 -0.073 0.000 0.817 26 P CB 0.291 31.957 31.700 -0.056 0.000 0.785 27 D N -1.751 118.600 120.400 -0.083 0.000 2.325 27 D HA 0.080 4.720 4.640 0.001 0.000 0.225 27 D C 0.603 176.824 176.300 -0.131 0.000 1.096 27 D CA 0.225 54.166 54.000 -0.099 0.000 0.844 27 D CB -0.183 40.559 40.800 -0.097 0.000 0.925 27 D HN 0.213 nan 8.370 nan 0.000 0.513 28 M N -0.129 119.403 119.600 -0.113 0.000 2.631 28 M HA 0.395 4.876 4.480 0.001 0.000 0.288 28 M C -1.030 175.218 176.300 -0.086 0.000 1.260 28 M CA -0.757 54.474 55.300 -0.115 0.000 0.842 28 M CB 3.632 36.174 32.600 -0.096 0.000 1.743 28 M HN -0.169 nan 8.290 nan 0.000 0.461 29 E N 0.867 121.023 120.200 -0.073 0.000 2.343 29 E HA 0.512 4.862 4.350 0.001 0.000 0.278 29 E C -1.957 174.620 176.600 -0.038 0.000 0.910 29 E CA -0.659 55.710 56.400 -0.052 0.000 0.757 29 E CB 2.496 32.167 29.700 -0.049 0.000 1.218 29 E HN 0.489 nan 8.360 nan 0.000 0.435 30 V N 6.282 126.180 119.914 -0.027 0.000 2.385 30 V HA 0.173 4.294 4.120 0.001 0.000 0.269 30 V C 1.105 177.186 176.094 -0.022 0.000 1.043 30 V CA -0.106 62.183 62.300 -0.019 0.000 0.906 30 V CB 0.621 32.440 31.823 -0.008 0.000 0.995 30 V HN 0.683 nan 8.190 nan 0.000 0.467 31 I N 1.663 122.218 120.570 -0.026 0.000 3.956 31 I HA 0.695 4.866 4.170 0.001 0.000 0.333 31 I C 0.747 176.846 176.117 -0.030 0.000 1.302 31 I CA 0.176 61.461 61.300 -0.026 0.000 1.122 31 I CB 0.464 38.449 38.000 -0.026 0.000 1.013 31 I HN 0.618 nan 8.210 nan 0.000 0.405 32 G N 0.924 109.701 108.800 -0.038 0.000 2.556 32 G HA2 0.498 4.458 3.960 0.001 0.000 0.294 32 G HA3 0.498 4.458 3.960 0.001 0.000 0.294 32 G C -1.052 173.798 174.900 -0.083 0.000 1.516 32 G CA -0.034 45.034 45.100 -0.053 0.000 0.824 32 G HN 0.206 nan 8.290 nan 0.000 0.535 33 T N -2.000 112.478 114.554 -0.127 0.000 2.906 33 T HA 0.948 5.298 4.350 0.001 0.000 0.295 33 T C -0.286 174.209 174.700 -0.341 0.000 1.061 33 T CA -0.177 61.788 62.100 -0.226 0.000 1.000 33 T CB 2.097 70.810 68.868 -0.258 0.000 1.103 33 T HN 2.178 nan 8.240 nan 0.000 0.486 34 A N 0.855 123.418 122.820 -0.429 0.000 2.539 34 A HA 0.717 5.037 4.320 0.001 0.000 0.296 34 A C -1.119 176.173 177.584 -0.487 0.000 1.073 34 A CA -0.904 50.890 52.037 -0.405 0.000 0.700 34 A CB 1.038 19.936 19.000 -0.170 0.000 1.296 34 A HN 0.880 nan 8.150 nan 0.000 0.405 35 Y N 0.597 120.909 120.300 0.021 0.000 2.531 35 Y HA 0.225 4.775 4.550 -0.000 0.000 0.249 35 Y C 0.648 176.574 175.900 0.042 0.000 1.168 35 Y CA 0.067 58.184 58.100 0.029 0.000 1.226 35 Y CB 0.285 38.764 38.460 0.032 0.000 1.177 35 Y HN 0.869 nan 8.280 nan 0.000 0.527 36 N N -2.906 115.875 118.700 0.135 0.000 3.020 36 N HA 0.331 5.071 4.740 0.001 0.000 0.248 36 N C 0.849 176.403 175.510 0.073 0.000 1.480 36 N CA -0.307 52.820 53.050 0.129 0.000 0.874 36 N CB 0.421 39.043 38.487 0.226 0.000 1.433 36 N HN -0.101 nan 8.380 nan 0.000 0.530 37 G N -0.860 107.984 108.800 0.073 0.000 2.432 37 G HA2 -0.222 3.739 3.960 0.001 0.000 0.219 37 G HA3 -0.222 3.739 3.960 0.001 0.000 0.219 37 G C 0.846 175.772 174.900 0.042 0.000 1.135 37 G CA 0.705 45.831 45.100 0.043 0.000 0.767 37 G HN 0.494 nan 8.290 nan 0.000 0.550 38 Q N 0.607 120.439 119.800 0.054 0.000 2.079 38 Q HA -0.069 4.271 4.340 0.001 0.000 0.200 38 Q C 2.237 178.246 176.000 0.014 0.000 0.974 38 Q CA 1.244 57.063 55.803 0.027 0.000 0.840 38 Q CB -0.355 28.371 28.738 -0.019 0.000 0.898 38 Q HN 0.364 nan 8.270 nan 0.000 0.430 39 D N -0.099 120.306 120.400 0.008 0.000 2.144 39 D HA -0.129 4.511 4.640 0.001 0.000 0.199 39 D C 1.978 178.269 176.300 -0.014 0.000 0.984 39 D CA 0.690 54.690 54.000 0.000 0.000 0.834 39 D CB -0.472 40.335 40.800 0.012 0.000 0.955 39 D HN 0.231 nan 8.370 nan 0.000 0.465 40 C N 0.388 119.676 119.300 -0.020 0.000 2.432 40 C HA -0.084 4.377 4.460 0.001 0.000 0.277 40 C C 2.745 177.709 174.990 -0.043 0.000 1.249 40 C CA 0.405 59.395 59.018 -0.047 0.000 1.725 40 C CB -1.209 26.502 27.740 -0.048 0.000 2.028 40 C HN 0.299 nan 8.230 nan 0.000 0.477 41 L N 0.482 121.705 121.223 -0.000 0.000 2.083 41 L HA -0.154 4.186 4.340 0.001 0.000 0.209 41 L C 2.776 179.717 176.870 0.120 0.000 1.083 41 L CA 1.832 56.708 54.840 0.060 0.000 0.752 41 L CB -0.898 41.250 42.059 0.148 0.000 0.899 41 L HN 0.388 nan 8.230 nan 0.000 0.433 42 Q N 0.312 120.158 119.800 0.077 0.000 2.079 42 Q HA -0.235 4.106 4.340 0.001 0.000 0.200 42 Q C 2.191 178.221 176.000 0.050 0.000 0.974 42 Q CA 1.761 57.606 55.803 0.071 0.000 0.840 42 Q CB -0.268 28.491 28.738 0.036 0.000 0.898 42 Q HN 0.419 nan 8.270 nan 0.000 0.430 43 M N -0.814 118.792 119.600 0.009 0.000 2.117 43 M HA -0.157 4.324 4.480 0.001 0.000 0.262 43 M C 1.435 177.727 176.300 -0.013 0.000 1.065 43 M CA 1.494 56.785 55.300 -0.014 0.000 1.114 43 M CB -0.049 32.522 32.600 -0.049 0.000 1.361 43 M HN 0.330 nan 8.290 nan 0.000 0.408 44 L N -0.141 121.055 121.223 -0.045 0.000 2.275 44 L HA -0.132 4.209 4.340 0.001 0.000 0.215 44 L C 2.365 179.278 176.870 0.072 0.000 1.119 44 L CA 0.591 55.370 54.840 -0.102 0.000 0.790 44 L CB -0.742 41.064 42.059 -0.421 0.000 0.919 44 L HN 0.319 nan 8.230 nan 0.000 0.443 45 E N 0.505 120.834 120.200 0.215 0.000 2.106 45 E HA -0.181 4.170 4.350 0.001 0.000 0.192 45 E C 1.897 178.577 176.600 0.134 0.000 0.984 45 E CA 1.161 57.730 56.400 0.282 0.000 0.806 45 E CB 0.120 29.945 29.700 0.208 0.000 0.750 45 E HN 0.611 nan 8.360 nan 0.000 0.458 46 E N 0.244 120.490 120.200 0.077 0.000 2.140 46 E HA 0.042 4.393 4.350 0.001 0.000 0.191 46 E C 0.466 177.074 176.600 0.014 0.000 0.973 46 E CA 0.520 56.942 56.400 0.037 0.000 0.829 46 E CB 0.382 30.096 29.700 0.022 0.000 0.781 46 E HN -0.071 nan 8.360 nan 0.000 0.466 47 K N 0.266 120.669 120.400 0.005 0.000 2.221 47 K HA 0.466 4.786 4.320 0.001 0.000 0.243 47 K C -0.616 175.964 176.600 -0.035 0.000 0.968 47 K CA -0.590 55.684 56.287 -0.021 0.000 0.846 47 K CB 1.635 34.120 32.500 -0.025 0.000 1.141 47 K HN -0.216 nan 8.250 nan 0.000 0.434 48 R N 1.891 122.338 120.500 -0.088 0.000 2.564 48 R HA 0.245 4.585 4.340 0.001 0.000 0.282 48 R C -2.461 173.770 176.300 -0.115 0.000 1.573 48 R CA -1.533 54.436 56.100 -0.219 0.000 1.588 48 R CB 0.734 30.760 30.300 -0.458 0.000 1.154 48 R HN 0.398 nan 8.270 nan 0.000 0.606 49 P HA 0.066 nan 4.420 nan 0.000 0.274 49 P C -0.404 177.014 177.300 0.196 0.000 1.237 49 P CA -0.174 62.971 63.100 0.075 0.000 0.793 49 P CB 1.240 32.965 31.700 0.041 0.000 0.977 50 D N 0.270 120.765 120.400 0.158 0.000 2.213 50 D HA 0.061 4.701 4.640 0.001 0.000 0.205 50 D C 0.585 176.981 176.300 0.159 0.000 0.961 50 D CA 1.339 55.473 54.000 0.223 0.000 0.853 50 D CB 0.356 41.359 40.800 0.339 0.000 0.967 50 D HN 0.243 nan 8.370 nan 0.000 0.496 51 I N 1.332 121.963 120.570 0.101 0.000 2.533 51 I HA 0.255 4.426 4.170 0.001 0.000 0.290 51 I C -0.731 175.396 176.117 0.015 0.000 1.056 51 I CA -0.894 60.440 61.300 0.057 0.000 1.057 51 I CB 2.431 40.463 38.000 0.053 0.000 1.240 51 I HN -0.177 nan 8.210 nan 0.000 0.423 52 L N 7.297 128.514 121.223 -0.010 0.000 2.333 52 L HA 0.567 4.907 4.340 0.001 0.000 0.280 52 L C -1.244 175.596 176.870 -0.050 0.000 1.004 52 L CA -0.231 54.586 54.840 -0.039 0.000 0.820 52 L CB 1.435 43.456 42.059 -0.063 0.000 1.247 52 L HN 0.395 nan 8.230 nan 0.000 0.416 53 L N 5.949 127.137 121.223 -0.059 0.000 2.264 53 L HA 0.519 4.859 4.340 0.001 0.000 0.289 53 L C -0.442 176.372 176.870 -0.093 0.000 1.044 53 L CA -0.433 54.357 54.840 -0.083 0.000 0.807 53 L CB 1.418 43.429 42.059 -0.080 0.000 1.192 53 L HN 0.581 nan 8.230 nan 0.000 0.425 57 I N 4.115 124.652 120.570 -0.054 0.000 2.460 57 I HA 0.157 4.328 4.170 0.001 0.000 0.297 57 I C -0.391 175.704 176.117 -0.037 0.000 1.139 57 I CA 1.086 62.341 61.300 -0.076 0.000 1.340 57 I CB -0.147 37.796 38.000 -0.094 0.000 1.444 57 I HN 0.187 nan 8.210 nan 0.000 0.557 58 M N 7.648 127.229 119.600 -0.032 0.000 2.575 58 M HA 0.490 4.971 4.480 0.001 0.000 0.284 58 M C -2.627 173.660 176.300 -0.022 0.000 1.253 58 M CA -1.689 53.609 55.300 -0.005 0.000 0.861 58 M CB 2.812 35.425 32.600 0.022 0.000 1.733 58 M HN 0.110 nan 8.290 nan 0.000 0.462 59 P HA 0.303 nan 4.420 nan 0.000 0.276 59 P C -0.620 176.653 177.300 -0.044 0.000 1.252 59 P CA 0.407 63.429 63.100 -0.130 0.000 0.802 59 P CB 0.742 32.310 31.700 -0.219 0.000 1.035 60 H N -2.309 116.765 119.070 0.006 0.000 4.919 60 H HA -0.240 4.316 4.556 0.000 0.000 0.068 60 H C 0.097 175.428 175.328 0.005 0.000 0.578 60 H CA 1.757 57.810 56.048 0.008 0.000 1.013 60 H CB -1.459 28.312 29.762 0.016 0.000 0.454 60 H HN 0.322 nan 8.280 nan 0.000 0.774 61 L N 2.135 123.428 121.223 0.118 0.000 2.543 61 L HA 0.367 4.707 4.340 0.001 0.000 0.265 61 L C -1.246 175.643 176.870 0.032 0.000 0.945 61 L CA -0.638 54.239 54.840 0.063 0.000 0.869 61 L CB 1.518 43.618 42.059 0.069 0.000 1.294 61 L HN 0.391 nan 8.230 nan 0.000 0.405 62 D N 2.363 122.767 120.400 0.007 0.000 2.387 62 D HA 0.356 4.996 4.640 0.001 0.000 0.251 62 D C 1.088 177.381 176.300 -0.011 0.000 1.141 62 D CA 0.077 54.069 54.000 -0.013 0.000 0.987 62 D CB 1.152 41.930 40.800 -0.037 0.000 1.116 62 D HN 0.564 nan 8.370 nan 0.000 0.491 63 G N -0.463 108.324 108.800 -0.023 0.000 2.448 63 G HA2 -0.146 3.815 3.960 0.001 0.000 0.219 63 G HA3 -0.146 3.815 3.960 0.001 0.000 0.219 63 G C 1.516 176.406 174.900 -0.017 0.000 1.127 63 G CA 0.384 45.467 45.100 -0.028 0.000 0.766 63 G HN 0.466 nan 8.290 nan 0.000 0.552 64 L N 0.267 121.488 121.223 -0.004 0.000 2.179 64 L HA 0.066 4.406 4.340 0.001 0.000 0.208 64 L C 3.307 180.185 176.870 0.013 0.000 1.096 64 L CA 0.771 55.619 54.840 0.013 0.000 0.779 64 L CB -0.323 41.753 42.059 0.028 0.000 0.922 64 L HN 0.293 nan 8.230 nan 0.000 0.443 65 A N -0.132 122.695 122.820 0.011 0.000 1.930 65 A HA -0.116 4.204 4.320 0.001 0.000 0.217 65 A C 2.345 179.943 177.584 0.024 0.000 1.175 65 A CA 1.352 53.400 52.037 0.019 0.000 0.627 65 A CB -0.674 18.337 19.000 0.020 0.000 0.815 65 A HN 0.159 nan 8.150 nan 0.000 0.443 66 V N -0.253 119.670 119.914 0.014 0.000 2.287 66 V HA -0.255 3.866 4.120 0.001 0.000 0.248 66 V C 2.490 178.583 176.094 -0.002 0.000 1.053 66 V CA 2.051 64.354 62.300 0.005 0.000 1.027 66 V CB -0.780 31.033 31.823 -0.018 0.000 0.646 66 V HN 0.552 nan 8.190 nan 0.000 0.447 67 L N 0.149 121.367 121.223 -0.008 0.000 1.989 67 L HA -0.214 4.126 4.340 0.001 0.000 0.211 67 L C 2.474 179.352 176.870 0.013 0.000 1.071 67 L CA 2.396 57.231 54.840 -0.008 0.000 0.749 67 L CB -0.829 41.229 42.059 -0.002 0.000 0.890 67 L HN 0.449 nan 8.230 nan 0.000 0.431 68 E N -1.238 118.977 120.200 0.025 0.000 2.077 68 E HA -0.225 4.125 4.350 0.001 0.000 0.193 68 E C 2.290 178.924 176.600 0.056 0.000 0.989 68 E CA 0.989 57.410 56.400 0.035 0.000 0.800 68 E CB 0.013 29.732 29.700 0.031 0.000 0.746 68 E HN 0.331 nan 8.360 nan 0.000 0.452 69 R N 0.124 120.669 120.500 0.074 0.000 2.096 69 R HA -0.115 4.226 4.340 0.001 0.000 0.235 69 R C 2.440 178.875 176.300 0.225 0.000 1.127 69 R CA 1.051 57.231 56.100 0.133 0.000 0.968 69 R CB -0.495 29.896 30.300 0.151 0.000 0.861 69 R HN 0.362 nan 8.270 nan 0.000 0.440 70 I N 0.445 121.098 120.570 0.137 0.000 2.179 70 I HA -0.297 3.873 4.170 0.001 0.000 0.242 70 I C 2.899 179.105 176.117 0.148 0.000 1.088 70 I CA 1.306 62.665 61.300 0.098 0.000 1.357 70 I CB -0.296 37.642 38.000 -0.104 0.000 1.051 70 I HN 0.141 nan 8.210 nan 0.000 0.409 71 R N 1.293 121.839 120.500 0.078 0.000 2.081 71 R HA -0.149 4.191 4.340 0.001 0.000 0.235 71 R C 2.204 178.549 176.300 0.075 0.000 1.131 71 R CA 1.717 57.851 56.100 0.057 0.000 0.960 71 R CB -0.230 30.088 30.300 0.031 0.000 0.856 71 R HN 0.338 nan 8.270 nan 0.000 0.436 72 A N -0.690 122.179 122.820 0.082 0.000 2.072 72 A HA 0.142 4.462 4.320 0.001 0.000 0.216 72 A C 1.844 179.457 177.584 0.048 0.000 1.156 72 A CA 1.011 53.081 52.037 0.056 0.000 0.701 72 A CB 0.042 19.067 19.000 0.042 0.000 0.816 72 A HN 0.555 nan 8.150 nan 0.000 0.458 73 G N -2.207 106.649 108.800 0.094 0.000 3.228 73 G HA2 0.449 4.410 3.960 0.001 0.000 0.245 73 G HA3 0.449 4.410 3.960 0.001 0.000 0.245 73 G C -0.164 174.591 174.900 -0.241 0.000 1.051 73 G CA -0.125 44.937 45.100 -0.065 0.000 0.809 73 G HN 0.204 nan 8.290 nan 0.000 0.531 74 F N -0.113 119.839 119.950 0.003 0.000 2.551 74 F HA 0.416 4.944 4.527 0.001 0.000 0.316 74 F C 1.163 176.971 175.800 0.012 0.000 1.089 74 F CA -1.092 56.916 58.000 0.013 0.000 0.915 74 F CB 2.466 41.475 39.000 0.016 0.000 1.186 74 F HN 0.094 nan 8.300 nan 0.000 0.456 75 E N 1.325 121.635 120.200 0.184 0.000 2.028 75 E HA -0.192 4.159 4.350 0.001 0.000 0.190 75 E C 0.130 176.820 176.600 0.151 0.000 0.984 75 E CA 0.864 57.342 56.400 0.130 0.000 0.800 75 E CB -0.102 29.662 29.700 0.106 0.000 0.758 75 E HN 0.646 nan 8.360 nan 0.000 0.448 76 H N 0.602 119.749 119.070 0.128 0.000 2.722 76 H HA 0.217 4.774 4.556 0.000 0.000 0.328 76 H C -1.119 174.249 175.328 0.067 0.000 1.067 76 H CA 0.188 56.286 56.048 0.083 0.000 1.447 76 H CB 0.710 30.514 29.762 0.070 0.000 1.469 76 H HN 0.071 nan 8.280 nan 0.000 0.544 77 Q N 6.493 125.822 119.800 -0.786 0.000 2.290 77 Q HA 0.291 4.632 4.340 0.001 0.000 0.269 77 Q C -2.437 173.193 176.000 -0.616 0.000 1.016 77 Q CA -2.272 53.206 55.803 -0.541 0.000 0.754 77 Q CB 2.179 30.784 28.738 -0.222 0.000 1.247 77 Q HN 0.649 nan 8.270 nan 0.000 0.451 78 P HA 0.017 nan 4.420 nan 0.000 0.272 78 P C -0.873 176.367 177.300 -0.100 0.000 1.240 78 P CA -0.170 62.849 63.100 -0.136 0.000 0.791 78 P CB 0.718 32.395 31.700 -0.037 0.000 0.978 79 N N -0.604 118.078 118.700 -0.031 0.000 2.514 79 N HA 0.297 5.038 4.740 0.001 0.000 0.277 79 N C -0.771 174.733 175.510 -0.010 0.000 1.126 79 N CA -0.605 52.435 53.050 -0.016 0.000 0.978 79 N CB 0.605 39.101 38.487 0.015 0.000 1.106 79 N HN 0.100 nan 8.380 nan 0.000 0.461 80 V N 3.674 123.578 119.914 -0.015 0.000 2.483 80 V HA 0.411 4.532 4.120 0.001 0.000 0.295 80 V C 0.040 176.128 176.094 -0.011 0.000 1.035 80 V CA -0.637 61.647 62.300 -0.027 0.000 0.896 80 V CB 1.379 33.175 31.823 -0.046 0.000 0.986 80 V HN 0.552 nan 8.190 nan 0.000 0.447 81 I N 5.402 125.954 120.570 -0.030 0.000 2.382 81 I HA 0.358 4.529 4.170 0.001 0.000 0.285 81 I C -0.198 175.834 176.117 -0.142 0.000 1.007 81 I CA -0.474 60.805 61.300 -0.034 0.000 1.142 81 I CB 1.597 39.596 38.000 -0.001 0.000 1.289 81 I HN 0.412 nan 8.210 nan 0.000 0.453 82 M N 6.889 126.344 119.600 -0.242 0.000 2.228 82 M HA 0.246 4.726 4.480 0.001 0.000 0.351 82 M C -0.591 175.416 176.300 -0.488 0.000 1.233 82 M CA -0.389 54.642 55.300 -0.449 0.000 1.129 82 M CB 0.624 32.709 32.600 -0.858 0.000 1.604 82 M HN 0.333 nan 8.290 nan 0.000 0.457 83 L N 3.325 124.310 121.223 -0.397 0.000 2.485 83 L HA 0.572 4.913 4.340 0.001 0.000 0.260 83 L C -0.707 176.026 176.870 -0.229 0.000 0.998 83 L CA 0.318 54.952 54.840 -0.343 0.000 0.883 83 L CB 1.396 43.241 42.059 -0.357 0.000 1.196 83 L HN 0.880 nan 8.230 nan 0.000 0.443 84 T N 1.752 116.188 114.554 -0.197 0.000 2.853 84 T HA 0.663 5.013 4.350 0.001 0.000 0.311 84 T C 0.722 175.473 174.700 0.086 0.000 1.307 84 T CA 0.191 62.263 62.100 -0.047 0.000 1.019 84 T CB 1.647 70.454 68.868 -0.102 0.000 1.264 84 T HN 0.534 nan 8.240 nan 0.000 0.497 85 A N 1.926 124.831 122.820 0.142 0.000 2.119 85 A HA 0.274 4.595 4.320 0.001 0.000 0.216 85 A C 0.720 178.428 177.584 0.207 0.000 1.152 85 A CA 0.414 52.551 52.037 0.167 0.000 0.708 85 A CB -0.507 18.590 19.000 0.163 0.000 0.805 85 A HN 0.659 nan 8.150 nan 0.000 0.460 86 F N 1.362 121.371 119.950 0.099 0.000 2.573 86 F HA 0.458 4.985 4.527 0.000 0.000 0.349 86 F C 1.151 177.070 175.800 0.198 0.000 1.213 86 F CA -0.660 57.409 58.000 0.116 0.000 1.300 86 F CB 0.158 39.209 39.000 0.084 0.000 1.661 86 F HN 0.058 nan 8.300 nan 0.000 0.616 87 G N 3.948 112.765 108.800 0.029 0.000 3.717 87 G HA2 0.019 3.979 3.960 0.001 0.000 0.258 87 G HA3 0.019 3.979 3.960 0.001 0.000 0.258 87 G C -0.015 174.755 174.900 -0.217 0.000 1.088 87 G CA -0.336 44.762 45.100 -0.004 0.000 1.737 87 G HN 0.394 nan 8.290 nan 0.000 0.648 88 Q N 0.493 120.132 119.800 -0.269 0.000 2.340 88 Q HA 0.076 4.416 4.340 0.001 0.000 0.249 88 Q C 0.947 176.858 176.000 -0.149 0.000 0.957 88 Q CA -0.341 55.299 55.803 -0.271 0.000 0.882 88 Q CB 0.900 29.461 28.738 -0.294 0.000 1.235 88 Q HN 0.377 nan 8.270 nan 0.000 0.439 89 E N 2.527 122.649 120.200 -0.130 0.000 2.114 89 E HA -0.218 4.133 4.350 0.001 0.000 0.199 89 E C 1.047 177.598 176.600 -0.082 0.000 1.008 89 E CA 1.585 57.917 56.400 -0.113 0.000 0.810 89 E CB 0.235 29.886 29.700 -0.082 0.000 0.739 89 E HN 0.614 nan 8.360 nan 0.000 0.456 90 D N 0.063 120.444 120.400 -0.032 0.000 2.183 90 D HA -0.070 4.571 4.640 0.001 0.000 0.203 90 D C 2.132 178.442 176.300 0.017 0.000 0.969 90 D CA 0.454 54.452 54.000 -0.003 0.000 0.842 90 D CB 0.041 40.857 40.800 0.027 0.000 0.957 90 D HN 0.042 nan 8.370 nan 0.000 0.484 91 V N 1.786 121.731 119.914 0.050 0.000 2.379 91 V HA -0.215 3.905 4.120 0.001 0.000 0.245 91 V C 2.869 178.992 176.094 0.048 0.000 1.044 91 V CA 2.139 64.510 62.300 0.118 0.000 1.036 91 V CB -0.920 31.070 31.823 0.279 0.000 0.664 91 V HN 0.343 nan 8.190 nan 0.000 0.453 92 T N -0.938 113.514 114.554 -0.171 0.000 2.684 92 T HA -0.333 4.017 4.350 0.001 0.000 0.267 92 T C 1.884 176.479 174.700 -0.175 0.000 1.036 92 T CA 1.967 63.810 62.100 -0.428 0.000 1.148 92 T CB -0.372 68.125 68.868 -0.618 0.000 0.863 92 T HN 0.421 nan 8.240 nan 0.000 0.436 93 K N 1.074 121.406 120.400 -0.114 0.000 2.063 93 K HA -0.133 4.187 4.320 0.001 0.000 0.208 93 K C 2.485 179.076 176.600 -0.014 0.000 1.048 93 K CA 1.523 57.774 56.287 -0.060 0.000 0.928 93 K CB -0.158 32.312 32.500 -0.051 0.000 0.713 93 K HN 0.247 nan 8.250 nan 0.000 0.442 94 K N 0.624 121.031 120.400 0.012 0.000 2.057 94 K HA -0.045 4.276 4.320 0.001 0.000 0.207 94 K C 1.724 178.357 176.600 0.054 0.000 1.049 94 K CA 1.546 57.855 56.287 0.036 0.000 0.931 94 K CB -0.481 32.050 32.500 0.052 0.000 0.714 94 K HN 0.245 nan 8.250 nan 0.000 0.440 95 A N 0.157 123.033 122.820 0.094 0.000 1.883 95 A HA -0.150 4.171 4.320 0.001 0.000 0.217 95 A C 2.388 180.021 177.584 0.082 0.000 1.186 95 A CA 1.998 54.114 52.037 0.133 0.000 0.624 95 A CB -1.059 18.131 19.000 0.318 0.000 0.822 95 A HN 0.201 nan 8.150 nan 0.000 0.444 96 V N 0.298 120.242 119.914 0.052 0.000 2.427 96 V HA -0.216 3.904 4.120 0.001 0.000 0.248 96 V C 2.417 178.523 176.094 0.021 0.000 1.051 96 V CA 2.624 64.941 62.300 0.028 0.000 1.048 96 V CB -0.406 31.417 31.823 -0.000 0.000 0.666 96 V HN 0.802 nan 8.190 nan 0.000 0.456 97 E N -0.206 120.004 120.200 0.016 0.000 2.118 97 E HA -0.226 4.124 4.350 0.001 0.000 0.195 97 E C 1.962 178.572 176.600 0.018 0.000 0.992 97 E CA 1.686 58.095 56.400 0.014 0.000 0.804 97 E CB -0.239 29.468 29.700 0.012 0.000 0.741 97 E HN 0.669 nan 8.360 nan 0.000 0.458 98 L N -0.542 120.696 121.223 0.025 0.000 2.610 98 L HA 0.123 4.464 4.340 0.001 0.000 0.232 98 L C 1.454 178.335 176.870 0.018 0.000 1.149 98 L CA 0.599 55.453 54.840 0.023 0.000 0.872 98 L CB 0.146 42.222 42.059 0.028 0.000 0.992 98 L HN 0.496 nan 8.230 nan 0.000 0.447 99 G N -0.465 108.347 108.800 0.020 0.000 2.168 99 G HA2 -0.191 3.769 3.960 0.001 0.000 0.197 99 G HA3 -0.191 3.769 3.960 0.001 0.000 0.197 99 G C 0.363 175.274 174.900 0.017 0.000 0.997 99 G CA -0.191 44.917 45.100 0.014 0.000 0.658 99 G HN 0.425 nan 8.290 nan 0.000 0.513 100 A N 0.428 123.267 122.820 0.031 0.000 2.511 100 A HA 0.680 5.000 4.320 0.001 0.000 0.242 100 A C 1.531 179.148 177.584 0.055 0.000 1.069 100 A CA 1.276 53.335 52.037 0.037 0.000 0.763 100 A CB 0.451 19.486 19.000 0.060 0.000 1.001 100 A HN 0.902 nan 8.150 nan 0.000 0.498 101 S N 0.176 115.914 115.700 0.063 0.000 2.425 101 S HA 0.151 4.621 4.470 0.001 0.000 0.225 101 S C 0.034 174.758 174.600 0.207 0.000 1.024 101 S CA 1.068 59.329 58.200 0.102 0.000 0.951 101 S CB -0.185 63.065 63.200 0.083 0.000 0.796 101 S HN 0.738 nan 8.310 nan 0.000 0.498 102 Y N -1.102 119.201 120.300 0.006 0.000 2.725 102 Y HA 0.557 5.108 4.550 0.001 0.000 0.333 102 Y C -2.251 173.674 175.900 0.042 0.000 1.242 102 Y CA -2.050 56.049 58.100 -0.002 0.000 1.059 102 Y CB 1.351 39.766 38.460 -0.075 0.000 1.306 102 Y HN -0.010 nan 8.280 nan 0.000 0.454 103 F N 4.065 123.640 119.950 -0.625 0.000 2.730 103 F HA 0.644 5.171 4.527 0.001 0.000 0.335 103 F C -1.943 173.631 175.800 -0.378 0.000 1.212 103 F CA -0.923 56.858 58.000 -0.365 0.000 1.016 103 F CB 0.764 39.564 39.000 -0.333 0.000 1.290 103 F HN 0.288 nan 8.300 nan 0.000 0.495 104 I N 6.557 127.071 120.570 -0.094 0.000 2.433 104 I HA 0.376 4.546 4.170 0.001 0.000 0.292 104 I C -0.598 175.530 176.117 0.019 0.000 1.001 104 I CA -0.810 60.483 61.300 -0.011 0.000 1.119 104 I CB 1.830 39.788 38.000 -0.070 0.000 1.289 104 I HN 0.431 nan 8.210 nan 0.000 0.438 105 L N 5.857 127.159 121.223 0.131 0.000 2.395 105 L HA 0.346 4.686 4.340 0.001 0.000 0.269 105 L C 0.137 177.126 176.870 0.198 0.000 1.133 105 L CA -0.604 54.329 54.840 0.156 0.000 0.812 105 L CB 0.771 42.919 42.059 0.148 0.000 1.125 105 L HN 0.517 nan 8.230 nan 0.000 0.452 106 K N 3.060 123.588 120.400 0.212 0.000 2.205 106 K HA 0.371 4.691 4.320 0.001 0.000 0.279 106 K C -2.225 174.469 176.600 0.157 0.000 1.027 106 K CA -1.500 54.957 56.287 0.285 0.000 0.932 106 K CB 0.687 33.335 32.500 0.247 0.000 1.032 106 K HN 0.350 nan 8.250 nan 0.000 0.466 107 P HA 0.268 nan 4.420 nan 0.000 0.279 107 P C -1.103 176.286 177.300 0.148 0.000 1.252 107 P CA -0.481 62.663 63.100 0.074 0.000 0.811 107 P CB 0.499 32.182 31.700 -0.028 0.000 1.035 108 F N -1.329 118.629 119.950 0.013 0.000 2.620 108 F HA 0.649 5.176 4.527 0.001 0.000 0.320 108 F C -0.808 174.986 175.800 -0.011 0.000 1.069 108 F CA -1.496 56.514 58.000 0.016 0.000 0.953 108 F CB 0.870 39.886 39.000 0.028 0.000 1.322 108 F HN 0.160 nan 8.300 nan 0.000 0.479 109 D N 1.602 122.104 120.400 0.169 0.000 2.177 109 D HA 0.250 4.891 4.640 0.001 0.000 0.247 109 D C 0.870 177.238 176.300 0.113 0.000 1.063 109 D CA -0.561 53.460 54.000 0.035 0.000 0.867 109 D CB 1.313 42.138 40.800 0.042 0.000 1.168 109 D HN 0.560 nan 8.370 nan 0.000 0.445 110 M N 1.946 121.480 119.600 -0.109 0.000 2.117 110 M HA -0.106 4.375 4.480 0.001 0.000 0.262 110 M C 1.432 177.556 176.300 -0.293 0.000 1.065 110 M CA 1.356 56.446 55.300 -0.350 0.000 1.114 110 M CB -0.698 31.273 32.600 -1.047 0.000 1.361 110 M HN 0.590 nan 8.290 nan 0.000 0.408 111 E N 0.020 120.136 120.200 -0.140 0.000 2.110 111 E HA -0.183 4.168 4.350 0.001 0.000 0.193 111 E C 1.652 178.297 176.600 0.076 0.000 0.988 111 E CA 1.260 57.679 56.400 0.031 0.000 0.804 111 E CB -0.720 29.010 29.700 0.050 0.000 0.745 111 E HN 0.587 nan 8.360 nan 0.000 0.458 112 N N 0.856 119.604 118.700 0.080 0.000 2.142 112 N HA -0.162 4.578 4.740 0.001 0.000 0.186 112 N C 1.879 177.516 175.510 0.211 0.000 1.023 112 N CA 0.788 53.917 53.050 0.131 0.000 0.852 112 N CB -0.191 38.400 38.487 0.173 0.000 0.998 112 N HN 0.063 nan 8.380 nan 0.000 0.424 113 L N 0.555 121.893 121.223 0.191 0.000 2.012 113 L HA 0.008 4.348 4.340 0.001 0.000 0.210 113 L C 2.187 179.141 176.870 0.141 0.000 1.073 113 L CA 2.148 57.079 54.840 0.152 0.000 0.748 113 L CB -1.232 40.864 42.059 0.062 0.000 0.891 113 L HN 0.263 nan 8.230 nan 0.000 0.431 114 A N -1.272 121.641 122.820 0.156 0.000 1.908 114 A HA -0.320 4.001 4.320 0.001 0.000 0.218 114 A C 2.277 179.916 177.584 0.091 0.000 1.181 114 A CA 1.844 53.987 52.037 0.178 0.000 0.627 114 A CB -1.169 18.016 19.000 0.309 0.000 0.818 114 A HN 0.786 nan 8.150 nan 0.000 0.445 115 H N -0.779 118.272 119.070 -0.031 0.000 2.289 115 H HA -0.209 4.347 4.556 0.000 0.000 0.296 115 H C 2.036 177.220 175.328 -0.240 0.000 1.091 115 H CA 2.412 58.368 56.048 -0.154 0.000 1.274 115 H CB -0.304 29.306 29.762 -0.253 0.000 1.364 115 H HN 0.595 nan 8.280 nan 0.000 0.490 116 H N -0.165 118.818 119.070 -0.145 0.000 2.357 116 H HA -0.081 4.476 4.556 0.001 0.000 0.301 116 H C 2.693 177.913 175.328 -0.180 0.000 1.082 116 H CA 1.491 57.374 56.048 -0.274 0.000 1.342 116 H CB -0.173 29.470 29.762 -0.199 0.000 1.389 116 H HN 0.414 nan 8.280 nan 0.000 0.511 117 I N 0.732 121.316 120.570 0.024 0.000 2.118 117 I HA -0.321 3.849 4.170 0.001 0.000 0.241 117 I C 2.672 178.792 176.117 0.005 0.000 1.070 117 I CA 1.397 62.711 61.300 0.022 0.000 1.327 117 I CB -0.222 37.796 38.000 0.029 0.000 1.034 117 I HN 0.171 nan 8.210 nan 0.000 0.405 118 R N 0.239 120.711 120.500 -0.046 0.000 2.075 118 R HA -0.154 4.186 4.340 0.001 0.000 0.232 118 R C 2.344 178.625 176.300 -0.033 0.000 1.126 118 R CA 1.115 57.198 56.100 -0.030 0.000 0.963 118 R CB -0.289 29.977 30.300 -0.057 0.000 0.858 118 R HN 0.499 nan 8.270 nan 0.000 0.435 119 Q N 0.214 119.910 119.800 -0.173 0.000 2.079 119 Q HA -0.104 4.236 4.340 0.001 0.000 0.200 119 Q C 2.291 178.254 176.000 -0.061 0.000 0.974 119 Q CA 1.351 57.055 55.803 -0.166 0.000 0.840 119 Q CB -0.062 28.489 28.738 -0.311 0.000 0.898 119 Q HN 0.214 nan 8.270 nan 0.000 0.430 120 V N 0.345 120.242 119.914 -0.029 0.000 2.358 120 V HA -0.250 3.871 4.120 0.001 0.000 0.246 120 V C 2.028 178.154 176.094 0.054 0.000 1.047 120 V CA 1.717 64.027 62.300 0.017 0.000 1.035 120 V CB -0.711 31.136 31.823 0.040 0.000 0.658 120 V HN 0.328 nan 8.190 nan 0.000 0.452 121 Y N 1.954 122.232 120.300 -0.036 0.000 2.181 121 Y HA -0.078 4.473 4.550 0.002 0.000 0.288 121 Y C 2.225 178.111 175.900 -0.023 0.000 1.146 121 Y CA 1.752 59.839 58.100 -0.022 0.000 1.164 121 Y CB -0.588 37.860 38.460 -0.020 0.000 0.982 121 Y HN 0.212 nan 8.280 nan 0.000 0.515 122 G N 1.545 110.370 108.800 0.041 0.000 2.920 122 G HA2 -0.043 3.917 3.960 0.001 0.000 0.208 122 G HA3 -0.043 3.917 3.960 0.001 0.000 0.208 122 G C 0.466 175.322 174.900 -0.072 0.000 1.159 122 G CA 0.010 45.084 45.100 -0.043 0.000 0.784 122 G HN 0.499 nan 8.290 nan 0.000 0.535 126 P HA 0.245 nan 4.420 nan 0.000 0.222 126 P C 0.099 177.396 177.300 -0.006 0.000 1.153 126 P CA 0.363 63.460 63.100 -0.004 0.000 0.798 126 P CB -0.109 31.590 31.700 -0.001 0.000 0.796 127 V N 1.480 121.389 119.914 -0.008 0.000 2.364 127 V HA 0.117 4.238 4.120 0.001 0.000 0.272 127 V C 0.908 176.996 176.094 -0.011 0.000 1.036 127 V CA -0.769 61.527 62.300 -0.008 0.000 0.880 127 V CB 1.332 33.151 31.823 -0.007 0.000 0.991 127 V HN -0.175 nan 8.190 nan 0.000 0.460 128 V N 0.000 119.909 119.914 -0.009 0.000 2.409 128 V HA 0.000 4.120 4.120 0.001 0.000 0.244 128 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 128 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556