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 1wdv_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKVEEWIKAR GLTWRLLIXQ KPTRTVAEAA ALLGVSESEI VKTLIVLDNA DATA SEQUENCE GGVYAVVIPG DKRLNINSXK ELAGKPVRLA RANEVVELTG YPVGGVPPVA DATA SEQUENCE LPPNIVLVVD RILLSRKKVY GGGGRENALL EFSPRELVEA TGAVVADVSE 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.672 176.600 0.120 0.000 1.382 3 E CA 0.000 56.457 56.400 0.095 0.000 0.976 3 E CB 0.000 29.741 29.700 0.068 0.000 0.812 4 K N 1.559 122.049 120.400 0.149 0.000 2.057 4 K HA -0.011 4.312 4.320 0.004 0.000 0.207 4 K C 2.149 178.876 176.600 0.211 0.000 1.049 4 K CA 1.779 58.175 56.287 0.181 0.000 0.931 4 K CB 0.069 32.700 32.500 0.218 0.000 0.714 4 K HN 0.020 nan 8.250 nan 0.000 0.440 5 V N 1.815 121.839 119.914 0.184 0.000 2.358 5 V HA -0.217 3.905 4.120 0.004 0.000 0.246 5 V C 2.010 178.229 176.094 0.208 0.000 1.047 5 V CA 1.731 64.117 62.300 0.144 0.000 1.035 5 V CB -0.435 31.416 31.823 0.046 0.000 0.658 5 V HN 0.322 nan 8.190 nan 0.000 0.452 6 E N 0.032 120.330 120.200 0.164 0.000 2.077 6 E HA -0.247 4.105 4.350 0.004 0.000 0.193 6 E C 2.229 178.912 176.600 0.138 0.000 0.989 6 E CA 1.519 58.007 56.400 0.147 0.000 0.800 6 E CB -0.148 29.616 29.700 0.108 0.000 0.746 6 E HN 0.691 nan 8.360 nan 0.000 0.452 7 E N -0.166 120.115 120.200 0.136 0.000 2.150 7 E HA -0.195 4.157 4.350 0.004 0.000 0.193 7 E C 1.644 178.310 176.600 0.110 0.000 0.985 7 E CA 0.756 57.215 56.400 0.099 0.000 0.814 7 E CB -0.148 29.607 29.700 0.092 0.000 0.752 7 E HN 0.371 nan 8.360 nan 0.000 0.466 8 W N 1.310 122.606 121.300 -0.006 0.000 2.381 8 W HA -0.098 4.563 4.660 0.003 0.000 0.301 8 W C 1.785 178.248 176.519 -0.094 0.000 1.205 8 W CA 1.198 58.521 57.345 -0.036 0.000 1.285 8 W CB -0.059 29.392 29.460 -0.015 0.000 1.133 8 W HN -0.083 nan 8.180 nan 0.000 0.521 9 I N 0.754 121.482 120.570 0.262 0.000 2.179 9 I HA -0.352 3.820 4.170 0.004 0.000 0.242 9 I C 2.556 178.588 176.117 -0.142 0.000 1.088 9 I CA 1.894 63.224 61.300 0.051 0.000 1.357 9 I CB -0.741 37.356 38.000 0.162 0.000 1.051 9 I HN -0.048 nan 8.210 nan 0.000 0.409 10 K N 1.361 121.721 120.400 -0.066 0.000 2.057 10 K HA -0.193 4.129 4.320 0.004 0.000 0.207 10 K C 2.189 178.692 176.600 -0.163 0.000 1.049 10 K CA 1.563 57.797 56.287 -0.089 0.000 0.931 10 K CB -0.149 32.330 32.500 -0.036 0.000 0.714 10 K HN 0.295 nan 8.250 nan 0.000 0.440 11 A N 1.206 123.901 122.820 -0.208 0.000 2.019 11 A HA -0.108 4.214 4.320 0.004 0.000 0.219 11 A C 1.767 179.138 177.584 -0.356 0.000 1.164 11 A CA 1.147 53.029 52.037 -0.260 0.000 0.644 11 A CB -0.235 18.600 19.000 -0.274 0.000 0.805 11 A HN 0.227 nan 8.150 nan 0.000 0.449 12 R N -1.370 118.829 120.500 -0.501 0.000 2.334 12 R HA 0.169 4.511 4.340 0.004 0.000 0.216 12 R C 1.224 177.308 176.300 -0.360 0.000 0.905 12 R CA 0.548 56.331 56.100 -0.528 0.000 1.064 12 R CB -0.841 28.938 30.300 -0.868 0.000 1.046 12 R HN 0.787 nan 8.270 nan 0.000 0.508 13 G N 1.867 110.499 108.800 -0.280 0.000 2.221 13 G HA2 -0.275 3.688 3.960 0.004 0.000 0.265 13 G HA3 -0.275 3.688 3.960 0.004 0.000 0.265 13 G C 0.062 174.843 174.900 -0.198 0.000 1.041 13 G CA 0.264 45.249 45.100 -0.191 0.000 0.807 13 G HN 0.205 nan 8.290 nan 0.000 0.502 14 L N -0.595 120.455 121.223 -0.288 0.000 2.439 14 L HA 0.569 4.911 4.340 0.004 0.000 0.259 14 L C 1.989 178.771 176.870 -0.148 0.000 1.129 14 L CA -0.034 54.608 54.840 -0.331 0.000 0.803 14 L CB 1.116 42.691 42.059 -0.807 0.000 1.161 14 L HN 0.296 nan 8.230 nan 0.000 0.462 15 T N -4.074 110.470 114.554 -0.016 0.000 3.144 15 T HA 0.079 4.431 4.350 0.004 0.000 0.249 15 T C 0.163 175.047 174.700 0.306 0.000 1.089 15 T CA -0.562 61.617 62.100 0.132 0.000 0.989 15 T CB -0.155 68.796 68.868 0.137 0.000 0.992 15 T HN 0.198 nan 8.240 nan 0.000 0.540 16 W N 2.901 124.261 121.300 0.101 0.000 2.148 16 W HA 0.463 5.125 4.660 0.003 0.000 0.347 16 W C 0.779 177.359 176.519 0.102 0.000 1.288 16 W CA -1.362 56.055 57.345 0.120 0.000 1.252 16 W CB -0.013 29.547 29.460 0.166 0.000 1.156 16 W HN 0.162 nan 8.180 nan 0.000 0.580 17 R N 1.401 122.094 120.500 0.322 0.000 2.771 17 R HA 0.612 4.954 4.340 0.004 0.000 0.274 17 R C -1.035 175.378 176.300 0.188 0.000 0.987 17 R CA -1.342 54.886 56.100 0.215 0.000 0.908 17 R CB 1.756 32.155 30.300 0.164 0.000 1.213 17 R HN 0.280 nan 8.270 nan 0.000 0.468 18 L N 3.213 124.527 121.223 0.151 0.000 2.282 18 L HA 0.476 4.819 4.340 0.004 0.000 0.288 18 L C -0.594 176.341 176.870 0.108 0.000 1.033 18 L CA -0.619 54.297 54.840 0.126 0.000 0.807 18 L CB 1.051 43.174 42.059 0.106 0.000 1.209 18 L HN 0.333 nan 8.230 nan 0.000 0.423 19 L N 4.496 125.784 121.223 0.108 0.000 2.317 19 L HA 0.538 4.880 4.340 0.004 0.000 0.281 19 L C -0.169 176.733 176.870 0.054 0.000 1.024 19 L CA -0.688 54.200 54.840 0.081 0.000 0.810 19 L CB 1.894 44.005 42.059 0.086 0.000 1.240 19 L HN 0.418 nan 8.230 nan 0.000 0.427 23 K N 2.809 123.209 120.400 -0.000 0.000 2.324 23 K HA 0.528 4.851 4.320 0.004 0.000 0.253 23 K C -2.486 174.114 176.600 0.000 0.000 0.932 23 K CA -1.671 54.617 56.287 0.001 0.000 0.799 23 K CB 2.060 34.559 32.500 -0.001 0.000 1.154 23 K HN 0.080 nan 8.250 nan 0.000 0.425 24 P HA -0.036 nan 4.420 nan 0.000 0.268 24 P C -0.393 176.907 177.300 -0.000 0.000 1.205 24 P CA -0.182 62.921 63.100 0.004 0.000 0.771 24 P CB 0.403 32.109 31.700 0.010 0.000 0.858 25 T N -0.054 114.498 114.554 -0.003 0.000 2.899 25 T HA 0.295 4.648 4.350 0.004 0.000 0.295 25 T C 1.020 175.718 174.700 -0.003 0.000 1.033 25 T CA -0.658 61.438 62.100 -0.007 0.000 1.084 25 T CB 1.285 70.145 68.868 -0.014 0.000 0.979 25 T HN 0.350 nan 8.240 nan 0.000 0.532 26 R N 0.133 120.630 120.500 -0.004 0.000 2.335 26 R HA 0.217 4.559 4.340 0.004 0.000 0.210 26 R C 0.589 176.888 176.300 -0.003 0.000 0.892 26 R CA 0.194 56.293 56.100 -0.002 0.000 1.048 26 R CB 0.542 30.841 30.300 -0.002 0.000 1.067 26 R HN 0.914 nan 8.270 nan 0.000 0.524 27 T N -4.277 110.273 114.554 -0.006 0.000 2.864 27 T HA 0.232 4.584 4.350 0.004 0.000 0.299 27 T C 0.958 175.653 174.700 -0.009 0.000 1.166 27 T CA -0.864 61.232 62.100 -0.006 0.000 1.007 27 T CB 1.971 70.835 68.868 -0.007 0.000 1.219 27 T HN -0.257 nan 8.240 nan 0.000 0.506 28 V N 1.344 121.253 119.914 -0.007 0.000 2.427 28 V HA -0.052 4.070 4.120 0.004 0.000 0.248 28 V C 3.102 179.187 176.094 -0.015 0.000 1.051 28 V CA 2.369 64.664 62.300 -0.009 0.000 1.048 28 V CB -1.471 30.348 31.823 -0.005 0.000 0.666 28 V HN 1.077 nan 8.190 nan 0.000 0.456 29 A N -0.154 122.657 122.820 -0.015 0.000 1.908 29 A HA -0.306 4.016 4.320 0.004 0.000 0.218 29 A C 2.298 179.867 177.584 -0.025 0.000 1.181 29 A CA 2.180 54.206 52.037 -0.018 0.000 0.627 29 A CB -0.519 18.472 19.000 -0.015 0.000 0.818 29 A HN 0.637 nan 8.150 nan 0.000 0.445 30 E N -0.252 119.934 120.200 -0.023 0.000 2.077 30 E HA -0.106 4.247 4.350 0.004 0.000 0.193 30 E C 2.130 178.706 176.600 -0.040 0.000 0.989 30 E CA 1.041 57.424 56.400 -0.028 0.000 0.800 30 E CB -0.274 29.414 29.700 -0.021 0.000 0.746 30 E HN 0.530 nan 8.360 nan 0.000 0.452 31 A N 1.194 123.990 122.820 -0.040 0.000 1.902 31 A HA -0.102 4.220 4.320 0.004 0.000 0.217 31 A C 2.398 179.929 177.584 -0.089 0.000 1.181 31 A CA 1.822 53.823 52.037 -0.059 0.000 0.623 31 A CB -0.796 18.180 19.000 -0.041 0.000 0.818 31 A HN 0.425 nan 8.150 nan 0.000 0.443 32 A N -0.140 122.641 122.820 -0.066 0.000 1.902 32 A HA 0.168 4.490 4.320 0.004 0.000 0.217 32 A C 2.520 180.055 177.584 -0.082 0.000 1.181 32 A CA 2.114 54.107 52.037 -0.074 0.000 0.623 32 A CB -1.048 17.927 19.000 -0.041 0.000 0.818 32 A HN 1.051 nan 8.150 nan 0.000 0.443 33 A N -0.185 122.598 122.820 -0.061 0.000 1.902 33 A HA -0.048 4.274 4.320 0.004 0.000 0.217 33 A C 2.133 179.677 177.584 -0.067 0.000 1.181 33 A CA 1.502 53.507 52.037 -0.054 0.000 0.623 33 A CB -0.631 18.345 19.000 -0.039 0.000 0.818 33 A HN 0.473 nan 8.150 nan 0.000 0.443 34 L N -0.965 120.213 121.223 -0.076 0.000 2.201 34 L HA -0.084 4.258 4.340 0.004 0.000 0.212 34 L C 2.039 178.841 176.870 -0.115 0.000 1.105 34 L CA 0.777 55.568 54.840 -0.080 0.000 0.775 34 L CB -0.367 41.650 42.059 -0.071 0.000 0.913 34 L HN 0.357 nan 8.230 nan 0.000 0.440 35 L N -0.714 120.406 121.223 -0.171 0.000 2.567 35 L HA 0.186 4.529 4.340 0.004 0.000 0.225 35 L C 1.335 178.095 176.870 -0.184 0.000 1.119 35 L CA 0.377 55.064 54.840 -0.255 0.000 0.871 35 L CB -0.100 41.652 42.059 -0.511 0.000 1.036 35 L HN 0.427 nan 8.230 nan 0.000 0.459 36 G N 1.076 109.805 108.800 -0.119 0.000 2.176 36 G HA2 -0.240 3.723 3.960 0.004 0.000 0.252 36 G HA3 -0.240 3.723 3.960 0.004 0.000 0.252 36 G C 0.161 175.026 174.900 -0.059 0.000 1.024 36 G CA 0.412 45.468 45.100 -0.073 0.000 0.755 36 G HN 0.280 nan 8.290 nan 0.000 0.507 37 V N -3.280 116.591 119.914 -0.072 0.000 3.221 37 V HA 0.998 5.120 4.120 0.004 0.000 0.305 37 V C 0.687 176.766 176.094 -0.024 0.000 1.263 37 V CA 0.119 62.401 62.300 -0.030 0.000 1.048 37 V CB 1.336 33.162 31.823 0.005 0.000 1.203 37 V HN 1.384 nan 8.190 nan 0.000 0.476 38 S N -1.529 114.168 115.700 -0.005 0.000 2.722 38 S HA 0.463 4.935 4.470 0.004 0.000 0.292 38 S C 0.593 175.189 174.600 -0.007 0.000 1.135 38 S CA -0.150 58.044 58.200 -0.009 0.000 1.003 38 S CB 1.395 64.590 63.200 -0.008 0.000 1.067 38 S HN 0.769 nan 8.310 nan 0.000 0.546 39 E N 0.812 121.006 120.200 -0.010 0.000 2.153 39 E HA -0.133 4.220 4.350 0.004 0.000 0.194 39 E C 2.023 178.620 176.600 -0.005 0.000 0.988 39 E CA 1.371 57.766 56.400 -0.008 0.000 0.811 39 E CB -0.219 29.475 29.700 -0.010 0.000 0.746 39 E HN 0.833 nan 8.360 nan 0.000 0.466 40 S N 0.601 116.296 115.700 -0.009 0.000 2.474 40 S HA -0.131 4.341 4.470 0.004 0.000 0.235 40 S C 1.498 176.084 174.600 -0.023 0.000 0.997 40 S CA 0.844 59.034 58.200 -0.017 0.000 0.949 40 S CB -0.085 63.102 63.200 -0.020 0.000 0.766 40 S HN 0.226 nan 8.310 nan 0.000 0.517 41 E N 0.232 120.430 120.200 -0.003 0.000 2.474 41 E HA 0.216 4.568 4.350 0.004 0.000 0.194 41 E C -0.431 176.206 176.600 0.063 0.000 1.041 41 E CA -0.072 56.334 56.400 0.010 0.000 0.874 41 E CB 0.239 29.983 29.700 0.073 0.000 0.914 41 E HN 0.469 nan 8.360 nan 0.000 0.498 42 I N 2.724 123.322 120.570 0.048 0.000 2.306 42 I HA 0.120 4.293 4.170 0.004 0.000 0.288 42 I C 0.187 176.317 176.117 0.022 0.000 1.036 42 I CA -0.734 60.602 61.300 0.061 0.000 1.221 42 I CB 0.604 38.623 38.000 0.031 0.000 1.385 42 I HN -0.209 nan 8.210 nan 0.000 0.472 43 V N 5.242 125.167 119.914 0.019 0.000 2.532 43 V HA 0.642 4.764 4.120 0.004 0.000 0.295 43 V C -0.015 176.100 176.094 0.035 0.000 1.041 43 V CA -0.831 61.479 62.300 0.017 0.000 0.926 43 V CB 1.585 33.417 31.823 0.015 0.000 0.992 43 V HN 0.752 nan 8.190 nan 0.000 0.457 44 K N 1.638 122.051 120.400 0.021 0.000 2.207 44 K HA 0.589 4.911 4.320 0.004 0.000 0.255 44 K C -0.687 175.919 176.600 0.009 0.000 0.941 44 K CA -0.435 55.860 56.287 0.014 0.000 0.825 44 K CB 1.732 34.236 32.500 0.008 0.000 1.119 44 K HN 0.612 nan 8.250 nan 0.000 0.430 45 T N 3.951 118.501 114.554 -0.007 0.000 2.811 45 T HA 0.278 4.631 4.350 0.004 0.000 0.309 45 T C -0.027 174.669 174.700 -0.007 0.000 1.005 45 T CA -0.603 61.485 62.100 -0.020 0.000 0.955 45 T CB -0.082 68.748 68.868 -0.063 0.000 0.970 45 T HN 0.343 nan 8.240 nan 0.000 0.496 46 L N 4.405 125.632 121.223 0.006 0.000 2.289 46 L HA 0.496 4.838 4.340 0.004 0.000 0.285 46 L C 0.053 176.941 176.870 0.029 0.000 1.049 46 L CA -1.126 53.723 54.840 0.014 0.000 0.804 46 L CB 0.915 42.982 42.059 0.012 0.000 1.195 46 L HN 0.351 nan 8.230 nan 0.000 0.428 47 I N 4.067 124.658 120.570 0.034 0.000 2.371 47 I HA 0.295 4.467 4.170 0.004 0.000 0.290 47 I C 0.168 176.325 176.117 0.067 0.000 1.028 47 I CA -0.234 61.099 61.300 0.055 0.000 1.345 47 I CB 1.465 39.493 38.000 0.046 0.000 1.407 47 I HN 0.217 nan 8.210 nan 0.000 0.501 48 V N 7.483 127.465 119.914 0.113 0.000 2.680 48 V HA 0.523 4.645 4.120 0.004 0.000 0.309 48 V C -0.005 176.210 176.094 0.202 0.000 1.052 48 V CA -0.707 61.664 62.300 0.117 0.000 0.908 48 V CB 2.604 34.467 31.823 0.067 0.000 1.001 48 V HN 0.442 nan 8.190 nan 0.000 0.431 49 L N 3.896 125.204 121.223 0.142 0.000 2.346 49 L HA 0.632 4.974 4.340 0.004 0.000 0.276 49 L C -0.523 176.436 176.870 0.148 0.000 1.006 49 L CA -0.743 54.186 54.840 0.148 0.000 0.817 49 L CB 2.014 44.120 42.059 0.079 0.000 1.272 49 L HN 0.790 nan 8.230 nan 0.000 0.421 50 D N 0.275 120.791 120.400 0.193 0.000 2.478 50 D HA 0.106 4.748 4.640 0.004 0.000 0.263 50 D C 0.457 176.807 176.300 0.083 0.000 1.153 50 D CA -0.715 53.372 54.000 0.144 0.000 1.038 50 D CB 0.443 41.370 40.800 0.211 0.000 1.120 50 D HN 0.501 nan 8.370 nan 0.000 0.564 51 N N -1.070 117.666 118.700 0.060 0.000 2.362 51 N HA 0.105 4.847 4.740 0.004 0.000 0.204 51 N C -0.096 175.435 175.510 0.034 0.000 1.166 51 N CA -0.159 52.915 53.050 0.040 0.000 0.831 51 N CB 0.093 38.597 38.487 0.029 0.000 1.008 51 N HN 0.464 nan 8.380 nan 0.000 0.472 52 A N -0.996 121.849 122.820 0.041 0.000 2.610 52 A HA 0.661 4.984 4.320 0.004 0.000 0.290 52 A C 1.199 178.794 177.584 0.018 0.000 1.001 52 A CA -0.161 51.893 52.037 0.028 0.000 1.004 52 A CB -0.465 18.553 19.000 0.030 0.000 1.220 52 A HN 0.433 nan 8.150 nan 0.000 0.507 53 G N -0.938 107.872 108.800 0.017 0.000 2.179 53 G HA2 -0.051 3.911 3.960 0.004 0.000 0.260 53 G HA3 -0.051 3.911 3.960 0.004 0.000 0.260 53 G C 0.786 175.672 174.900 -0.023 0.000 0.977 53 G CA 0.258 45.358 45.100 -0.000 0.000 0.641 53 G HN 1.621 nan 8.290 nan 0.000 0.533 54 G N -0.806 107.985 108.800 -0.016 0.000 2.432 54 G HA2 0.627 4.589 3.960 0.004 0.000 0.257 54 G HA3 0.627 4.589 3.960 0.004 0.000 0.257 54 G C -0.376 174.439 174.900 -0.141 0.000 1.238 54 G CA 0.275 45.306 45.100 -0.114 0.000 0.838 54 G HN 1.048 nan 8.290 nan 0.000 0.547 55 V N 2.181 121.899 119.914 -0.326 0.000 2.638 55 V HA 0.479 4.601 4.120 0.004 0.000 0.306 55 V C -1.191 174.678 176.094 -0.375 0.000 1.052 55 V CA -0.763 61.423 62.300 -0.190 0.000 0.885 55 V CB 1.296 33.066 31.823 -0.089 0.000 0.999 55 V HN 0.690 nan 8.190 nan 0.000 0.424 56 Y N 1.740 122.042 120.300 0.003 0.000 2.524 56 Y HA 0.816 5.368 4.550 0.004 0.000 0.344 56 Y C 0.281 176.178 175.900 -0.005 0.000 1.012 56 Y CA -0.951 57.149 58.100 0.000 0.000 1.068 56 Y CB 2.227 40.687 38.460 0.001 0.000 1.249 56 Y HN 0.705 nan 8.280 nan 0.000 0.468 57 A N 1.935 124.839 122.820 0.140 0.000 2.291 57 A HA 0.753 5.076 4.320 0.004 0.000 0.311 57 A C -1.536 176.087 177.584 0.064 0.000 1.224 57 A CA -0.660 51.414 52.037 0.063 0.000 0.821 57 A CB 0.387 19.389 19.000 0.003 0.000 1.172 57 A HN 0.510 nan 8.150 nan 0.000 0.494 58 V N 3.732 123.674 119.914 0.047 0.000 2.378 58 V HA 0.321 4.443 4.120 0.004 0.000 0.288 58 V C -0.202 175.902 176.094 0.016 0.000 1.016 58 V CA -0.585 61.733 62.300 0.031 0.000 0.840 58 V CB 1.427 33.260 31.823 0.017 0.000 0.994 58 V HN 0.606 nan 8.190 nan 0.000 0.431 59 V N 7.171 127.096 119.914 0.018 0.000 2.364 59 V HA 0.532 4.654 4.120 0.004 0.000 0.272 59 V C 0.036 176.143 176.094 0.022 0.000 1.036 59 V CA -0.191 62.124 62.300 0.026 0.000 0.880 59 V CB 0.941 32.796 31.823 0.052 0.000 0.991 59 V HN 0.820 nan 8.190 nan 0.000 0.460 60 I N 3.165 123.743 120.570 0.014 0.000 3.042 60 I HA 0.763 4.936 4.170 0.004 0.000 0.310 60 I C -2.900 173.216 176.117 -0.003 0.000 1.117 60 I CA -3.107 58.195 61.300 0.003 0.000 1.003 60 I CB 2.587 40.586 38.000 -0.002 0.000 1.228 60 I HN 0.298 nan 8.210 nan 0.000 0.443 61 P HA 0.127 nan 4.420 nan 0.000 0.269 61 P C 0.760 178.054 177.300 -0.009 0.000 1.209 61 P CA 0.055 63.145 63.100 -0.017 0.000 0.776 61 P CB 0.842 32.531 31.700 -0.020 0.000 0.876 62 G N 2.058 110.854 108.800 -0.008 0.000 2.471 62 G HA2 -0.192 3.770 3.960 0.004 0.000 0.219 62 G HA3 -0.192 3.770 3.960 0.004 0.000 0.219 62 G C 0.611 175.507 174.900 -0.005 0.000 1.125 62 G CA 0.432 45.530 45.100 -0.003 0.000 0.775 62 G HN 0.586 nan 8.290 nan 0.000 0.548 63 D N -0.494 119.902 120.400 -0.008 0.000 2.336 63 D HA 0.130 4.773 4.640 0.004 0.000 0.228 63 D C 0.672 176.967 176.300 -0.008 0.000 1.120 63 D CA 0.100 54.095 54.000 -0.008 0.000 0.839 63 D CB 0.277 41.072 40.800 -0.010 0.000 0.932 63 D HN 0.050 nan 8.370 nan 0.000 0.509 64 K N 0.087 120.482 120.400 -0.008 0.000 2.378 64 K HA 0.595 4.917 4.320 0.004 0.000 0.244 64 K C -0.023 176.573 176.600 -0.007 0.000 1.039 64 K CA -0.733 55.550 56.287 -0.008 0.000 0.863 64 K CB 2.365 34.859 32.500 -0.009 0.000 1.326 64 K HN -0.087 nan 8.250 nan 0.000 0.460 65 R N 0.034 120.529 120.500 -0.007 0.000 2.892 65 R HA 0.418 4.760 4.340 0.004 0.000 0.265 65 R C -0.595 175.700 176.300 -0.009 0.000 1.025 65 R CA -1.192 54.904 56.100 -0.007 0.000 0.982 65 R CB 1.240 31.536 30.300 -0.006 0.000 1.185 65 R HN 0.341 nan 8.270 nan 0.000 0.484 66 L N 1.742 122.959 121.223 -0.009 0.000 2.453 66 L HA 0.101 4.444 4.340 0.004 0.000 0.272 66 L C -0.150 176.710 176.870 -0.017 0.000 1.182 66 L CA 0.287 55.118 54.840 -0.014 0.000 0.858 66 L CB 0.349 42.399 42.059 -0.014 0.000 1.120 66 L HN 0.457 nan 8.230 nan 0.000 0.474 67 N N 5.567 124.253 118.700 -0.022 0.000 2.521 67 N HA 0.075 4.817 4.740 0.004 0.000 0.236 67 N C 0.971 176.461 175.510 -0.032 0.000 1.067 67 N CA -0.337 52.699 53.050 -0.024 0.000 0.939 67 N CB 0.415 38.889 38.487 -0.023 0.000 1.201 67 N HN 0.620 nan 8.380 nan 0.000 0.511 68 I N 2.534 123.086 120.570 -0.028 0.000 2.163 68 I HA -0.281 3.891 4.170 0.004 0.000 0.243 68 I C 2.166 178.258 176.117 -0.040 0.000 1.085 68 I CA 1.011 62.290 61.300 -0.034 0.000 1.347 68 I CB -0.895 37.091 38.000 -0.024 0.000 1.044 68 I HN 0.676 nan 8.210 nan 0.000 0.408 69 N N 0.522 119.203 118.700 -0.031 0.000 2.104 69 N HA -0.122 4.620 4.740 0.004 0.000 0.190 69 N C 1.064 176.551 175.510 -0.039 0.000 1.024 69 N CA 0.715 53.747 53.050 -0.031 0.000 0.853 69 N CB 0.286 38.760 38.487 -0.022 0.000 1.008 69 N HN 0.247 nan 8.380 nan 0.000 0.424 73 E N 1.225 121.391 120.200 -0.056 0.000 2.072 73 E HA -0.146 4.206 4.350 0.004 0.000 0.191 73 E C 1.762 178.335 176.600 -0.046 0.000 0.985 73 E CA 1.425 57.801 56.400 -0.040 0.000 0.801 73 E CB 0.072 29.752 29.700 -0.032 0.000 0.750 73 E HN 0.176 nan 8.360 nan 0.000 0.452 74 L N 0.987 122.167 121.223 -0.073 0.000 2.017 74 L HA -0.098 4.244 4.340 0.004 0.000 0.208 74 L C 2.176 179.002 176.870 -0.074 0.000 1.073 74 L CA 2.031 56.827 54.840 -0.074 0.000 0.745 74 L CB -0.651 41.342 42.059 -0.110 0.000 0.894 74 L HN 0.044 nan 8.230 nan 0.000 0.432 75 A N -1.105 121.631 122.820 -0.141 0.000 1.968 75 A HA 0.203 4.525 4.320 0.004 0.000 0.217 75 A C 1.905 179.498 177.584 0.016 0.000 1.169 75 A CA 1.191 53.180 52.037 -0.081 0.000 0.638 75 A CB -1.015 17.876 19.000 -0.182 0.000 0.812 75 A HN 0.921 nan 8.150 nan 0.000 0.446 76 G N -1.560 107.234 108.800 -0.010 0.000 2.148 76 G HA2 -0.254 3.708 3.960 0.004 0.000 0.254 76 G HA3 -0.254 3.708 3.960 0.004 0.000 0.254 76 G C 0.118 175.027 174.900 0.015 0.000 0.981 76 G CA 0.850 45.955 45.100 0.008 0.000 0.670 76 G HN 0.683 nan 8.290 nan 0.000 0.528 77 K N -0.499 119.909 120.400 0.012 0.000 2.536 77 K HA 0.495 4.817 4.320 0.004 0.000 0.269 77 K C -3.019 173.586 176.600 0.009 0.000 0.965 77 K CA -2.277 54.023 56.287 0.021 0.000 0.860 77 K CB 2.458 34.988 32.500 0.050 0.000 1.423 77 K HN -0.106 nan 8.250 nan 0.000 0.438 78 P HA -0.008 nan 4.420 nan 0.000 0.266 78 P C -0.977 176.329 177.300 0.010 0.000 1.195 78 P CA -0.374 62.729 63.100 0.005 0.000 0.768 78 P CB 0.572 32.278 31.700 0.010 0.000 0.838 79 V N 0.969 120.880 119.914 -0.004 0.000 3.141 79 V HA 0.913 5.035 4.120 0.004 0.000 0.312 79 V C -0.589 175.506 176.094 0.002 0.000 1.157 79 V CA -1.112 61.188 62.300 0.000 0.000 1.041 79 V CB 2.471 34.268 31.823 -0.044 0.000 1.071 79 V HN 0.708 nan 8.190 nan 0.000 0.441 80 R N 1.144 121.652 120.500 0.014 0.000 2.733 80 R HA 0.708 5.051 4.340 0.004 0.000 0.272 80 R C -1.812 174.499 176.300 0.020 0.000 1.029 80 R CA -1.060 55.047 56.100 0.012 0.000 0.888 80 R CB 1.626 31.936 30.300 0.015 0.000 1.251 80 R HN 0.695 nan 8.270 nan 0.000 0.464 81 L N 1.737 122.969 121.223 0.015 0.000 2.380 81 L HA 0.455 4.798 4.340 0.004 0.000 0.273 81 L C 0.596 177.481 176.870 0.025 0.000 1.138 81 L CA -0.567 54.285 54.840 0.020 0.000 0.832 81 L CB 1.330 43.397 42.059 0.012 0.000 1.124 81 L HN 0.853 nan 8.230 nan 0.000 0.454 82 A N 4.746 127.586 122.820 0.032 0.000 2.462 82 A HA 0.327 4.649 4.320 0.004 0.000 0.243 82 A C 0.252 177.850 177.584 0.023 0.000 1.076 82 A CA -0.258 51.797 52.037 0.030 0.000 0.773 82 A CB 0.194 19.215 19.000 0.035 0.000 1.010 82 A HN 0.774 nan 8.150 nan 0.000 0.493 83 R N 1.265 121.777 120.500 0.019 0.000 2.637 83 R HA 0.356 4.699 4.340 0.004 0.000 0.269 83 R C 1.545 177.855 176.300 0.017 0.000 1.089 83 R CA 0.169 56.278 56.100 0.016 0.000 1.177 83 R CB 0.539 30.847 30.300 0.013 0.000 1.091 83 R HN 0.840 nan 8.270 nan 0.000 0.540 84 A N 2.110 124.939 122.820 0.015 0.000 1.948 84 A HA -0.267 4.055 4.320 0.004 0.000 0.220 84 A C 1.743 179.337 177.584 0.017 0.000 1.177 84 A CA 2.108 54.155 52.037 0.017 0.000 0.636 84 A CB -0.732 18.277 19.000 0.015 0.000 0.815 84 A HN 0.918 nan 8.150 nan 0.000 0.449 85 N N 0.053 118.761 118.700 0.014 0.000 2.244 85 N HA -0.175 4.567 4.740 0.004 0.000 0.183 85 N C 1.342 176.860 175.510 0.013 0.000 1.016 85 N CA 1.623 54.680 53.050 0.012 0.000 0.866 85 N CB -0.632 37.861 38.487 0.009 0.000 0.980 85 N HN 0.691 nan 8.380 nan 0.000 0.430 86 E N 0.506 120.715 120.200 0.015 0.000 2.107 86 E HA -0.035 4.317 4.350 0.004 0.000 0.191 86 E C 2.093 178.706 176.600 0.022 0.000 0.982 86 E CA 0.758 57.168 56.400 0.017 0.000 0.809 86 E CB 0.081 29.792 29.700 0.018 0.000 0.756 86 E HN 0.114 nan 8.360 nan 0.000 0.459 87 V N 1.068 120.997 119.914 0.026 0.000 2.287 87 V HA -0.262 3.860 4.120 0.004 0.000 0.248 87 V C 2.347 178.466 176.094 0.042 0.000 1.053 87 V CA 1.512 63.834 62.300 0.036 0.000 1.027 87 V CB -0.442 31.402 31.823 0.035 0.000 0.646 87 V HN 0.138 nan 8.190 nan 0.000 0.447 88 V N 0.007 119.941 119.914 0.034 0.000 2.307 88 V HA -0.281 3.842 4.120 0.004 0.000 0.245 88 V C 2.469 178.569 176.094 0.010 0.000 1.045 88 V CA 2.314 64.632 62.300 0.029 0.000 1.024 88 V CB -0.641 31.194 31.823 0.019 0.000 0.651 88 V HN 0.722 nan 8.190 nan 0.000 0.449 89 E N 0.286 120.490 120.200 0.007 0.000 2.051 89 E HA -0.221 4.132 4.350 0.004 0.000 0.192 89 E C 2.122 178.720 176.600 -0.003 0.000 0.991 89 E CA 1.562 57.961 56.400 -0.002 0.000 0.799 89 E CB -0.138 29.562 29.700 0.001 0.000 0.748 89 E HN 0.592 nan 8.360 nan 0.000 0.449 90 L N 0.375 121.603 121.223 0.009 0.000 2.418 90 L HA -0.012 4.330 4.340 0.004 0.000 0.218 90 L C 2.548 179.431 176.870 0.021 0.000 1.125 90 L CA 1.300 56.146 54.840 0.010 0.000 0.835 90 L CB -0.076 41.991 42.059 0.013 0.000 0.953 90 L HN 0.328 nan 8.230 nan 0.000 0.454 91 T N -5.312 109.267 114.554 0.042 0.000 3.000 91 T HA 0.244 4.596 4.350 0.004 0.000 0.248 91 T C 1.518 176.232 174.700 0.022 0.000 1.034 91 T CA 0.595 62.756 62.100 0.101 0.000 1.060 91 T CB 0.786 69.778 68.868 0.206 0.000 0.983 91 T HN 0.302 nan 8.240 nan 0.000 0.482 92 G N 0.610 109.371 108.800 -0.065 0.000 2.157 92 G HA2 -0.200 3.762 3.960 0.004 0.000 0.248 92 G HA3 -0.200 3.762 3.960 0.004 0.000 0.248 92 G C -0.192 174.468 174.900 -0.400 0.000 0.979 92 G CA 0.248 45.202 45.100 -0.243 0.000 0.650 92 G HN 0.658 nan 8.290 nan 0.000 0.529 93 Y N 0.635 120.929 120.300 -0.009 0.000 2.562 93 Y HA 0.617 5.169 4.550 0.003 0.000 0.343 93 Y C -1.884 174.013 175.900 -0.005 0.000 1.025 93 Y CA -2.326 55.769 58.100 -0.008 0.000 1.082 93 Y CB 2.026 40.477 38.460 -0.015 0.000 1.264 93 Y HN -0.030 nan 8.280 nan 0.000 0.478 94 P HA 0.026 nan 4.420 nan 0.000 0.275 94 P C 0.763 178.110 177.300 0.077 0.000 1.228 94 P CA -0.061 63.094 63.100 0.092 0.000 0.786 94 P CB 1.662 33.406 31.700 0.072 0.000 0.927 95 V N 3.229 123.173 119.914 0.051 0.000 2.252 95 V HA -0.272 3.850 4.120 0.004 0.000 0.255 95 V C 2.344 178.456 176.094 0.030 0.000 1.071 95 V CA 2.853 65.176 62.300 0.037 0.000 1.050 95 V CB -1.701 30.138 31.823 0.026 0.000 0.654 95 V HN 0.889 nan 8.190 nan 0.000 0.448 96 G N -1.446 107.371 108.800 0.028 0.000 3.262 96 G HA2 0.372 4.335 3.960 0.004 0.000 0.228 96 G HA3 0.372 4.335 3.960 0.004 0.000 0.228 96 G C 0.762 175.673 174.900 0.018 0.000 1.197 96 G CA 0.576 45.688 45.100 0.020 0.000 0.819 96 G HN 0.716 nan 8.290 nan 0.000 0.531 97 G N -0.267 108.547 108.800 0.023 0.000 4.530 97 G HA2 0.313 4.275 3.960 0.004 0.000 0.284 97 G HA3 0.313 4.275 3.960 0.004 0.000 0.284 97 G C -0.105 174.761 174.900 -0.057 0.000 1.008 97 G CA -0.151 44.952 45.100 0.005 0.000 0.770 97 G HN 0.157 nan 8.290 nan 0.000 0.424 98 V N 3.707 123.588 119.914 -0.056 0.000 2.458 98 V HA 0.176 4.298 4.120 0.004 0.000 0.287 98 V C -1.411 174.532 176.094 -0.253 0.000 1.009 98 V CA -0.812 61.404 62.300 -0.141 0.000 1.091 98 V CB 0.875 32.668 31.823 -0.049 0.000 0.960 98 V HN 0.243 nan 8.190 nan 0.000 0.476 99 P HA 0.333 nan 4.420 nan 0.000 0.278 99 P C -2.375 174.692 177.300 -0.390 0.000 1.258 99 P CA -2.035 60.800 63.100 -0.441 0.000 0.811 99 P CB 1.314 32.661 31.700 -0.589 0.000 1.063 100 P HA 0.050 nan 4.420 nan 0.000 0.261 100 P C 0.194 177.223 177.300 -0.451 0.000 1.268 100 P CA 0.356 63.224 63.100 -0.387 0.000 0.833 100 P CB 0.387 31.804 31.700 -0.472 0.000 1.231 101 V N -5.913 113.652 119.914 -0.583 0.000 3.160 101 V HA 0.860 4.982 4.120 0.004 0.000 0.310 101 V C 0.285 176.003 176.094 -0.627 0.000 1.181 101 V CA -0.924 60.883 62.300 -0.822 0.000 1.047 101 V CB 1.044 31.854 31.823 -1.689 0.000 1.068 101 V HN -0.041 nan 8.190 nan 0.000 0.441 102 A N 0.910 123.387 122.820 -0.572 0.000 2.872 102 A HA -0.134 4.188 4.320 0.004 0.000 0.273 102 A C -0.080 177.550 177.584 0.075 0.000 1.442 102 A CA 1.481 53.454 52.037 -0.107 0.000 0.801 102 A CB -2.557 16.439 19.000 -0.005 0.000 1.031 102 A HN 1.152 nan 8.150 nan 0.000 0.582 103 L N -1.154 120.077 121.223 0.013 0.000 2.400 103 L HA 0.554 4.896 4.340 0.004 0.000 0.264 103 L C -1.765 175.150 176.870 0.075 0.000 1.061 103 L CA -2.581 52.321 54.840 0.103 0.000 0.799 103 L CB 0.369 42.438 42.059 0.017 0.000 1.240 103 L HN 0.053 nan 8.230 nan 0.000 0.461 104 P HA 0.016 nan 4.420 nan 0.000 0.266 104 P C -1.988 175.325 177.300 0.021 0.000 1.195 104 P CA -0.778 62.343 63.100 0.034 0.000 0.768 104 P CB 0.089 31.799 31.700 0.016 0.000 0.838 105 P HA -0.174 nan 4.420 nan 0.000 0.231 105 P C 0.585 177.881 177.300 -0.007 0.000 1.158 105 P CA 1.163 64.273 63.100 0.017 0.000 0.763 105 P CB -0.046 31.669 31.700 0.025 0.000 0.805 106 N N 0.282 118.969 118.700 -0.022 0.000 2.446 106 N HA -0.035 4.707 4.740 0.004 0.000 0.179 106 N C 0.770 176.228 175.510 -0.086 0.000 1.054 106 N CA 0.127 53.147 53.050 -0.050 0.000 0.905 106 N CB -0.655 37.802 38.487 -0.050 0.000 0.973 106 N HN 0.209 nan 8.380 nan 0.000 0.448 107 I N 2.071 122.602 120.570 -0.066 0.000 2.471 107 I HA 0.055 4.227 4.170 0.004 0.000 0.286 107 I C -0.124 175.943 176.117 -0.083 0.000 1.079 107 I CA -0.523 60.723 61.300 -0.089 0.000 1.398 107 I CB 1.361 39.337 38.000 -0.040 0.000 1.403 107 I HN -0.218 nan 8.210 nan 0.000 0.530 108 V N 7.580 127.407 119.914 -0.144 0.000 2.432 108 V HA 0.152 4.274 4.120 0.004 0.000 0.275 108 V C 0.089 176.217 176.094 0.058 0.000 1.043 108 V CA -0.526 61.740 62.300 -0.057 0.000 0.925 108 V CB 1.408 33.156 31.823 -0.125 0.000 0.985 108 V HN 0.401 nan 8.190 nan 0.000 0.466 109 L N 7.210 128.465 121.223 0.054 0.000 2.305 109 L HA 0.609 4.951 4.340 0.004 0.000 0.281 109 L C -0.334 176.585 176.870 0.083 0.000 1.085 109 L CA 0.484 55.358 54.840 0.056 0.000 0.813 109 L CB 1.435 43.503 42.059 0.016 0.000 1.157 109 L HN 0.444 nan 8.230 nan 0.000 0.436 110 V N 5.590 125.551 119.914 0.078 0.000 2.588 110 V HA 0.551 4.674 4.120 0.004 0.000 0.304 110 V C -0.671 175.448 176.094 0.041 0.000 1.042 110 V CA -0.710 61.627 62.300 0.063 0.000 0.877 110 V CB 2.026 33.881 31.823 0.054 0.000 0.996 110 V HN 0.507 nan 8.190 nan 0.000 0.425 111 V N 3.208 123.145 119.914 0.039 0.000 2.487 111 V HA 0.372 4.494 4.120 0.004 0.000 0.298 111 V C -0.120 175.990 176.094 0.026 0.000 1.028 111 V CA -0.644 61.680 62.300 0.039 0.000 0.860 111 V CB 1.884 33.741 31.823 0.057 0.000 0.991 111 V HN 0.927 nan 8.190 nan 0.000 0.427 112 D N 3.973 124.382 120.400 0.016 0.000 2.425 112 D HA 0.036 4.678 4.640 0.004 0.000 0.247 112 D C 1.370 177.672 176.300 0.005 0.000 1.147 112 D CA -0.235 53.768 54.000 0.005 0.000 0.879 112 D CB 1.044 41.842 40.800 -0.002 0.000 1.179 112 D HN 0.699 nan 8.370 nan 0.000 0.456 113 R N 4.574 125.076 120.500 0.003 0.000 2.193 113 R HA -0.119 4.224 4.340 0.004 0.000 0.229 113 R C 2.052 178.349 176.300 -0.005 0.000 1.110 113 R CA 0.743 56.844 56.100 0.003 0.000 0.988 113 R CB -0.305 29.997 30.300 0.004 0.000 0.871 113 R HN 0.578 nan 8.270 nan 0.000 0.458 114 I N 1.048 121.612 120.570 -0.009 0.000 2.700 114 I HA -0.192 3.981 4.170 0.004 0.000 0.261 114 I C 1.466 177.568 176.117 -0.025 0.000 1.219 114 I CA 0.997 62.288 61.300 -0.016 0.000 1.463 114 I CB 0.169 38.159 38.000 -0.016 0.000 1.092 114 I HN 0.291 nan 8.210 nan 0.000 0.452 115 L N -0.191 121.015 121.223 -0.028 0.000 2.492 115 L HA -0.054 4.288 4.340 0.004 0.000 0.223 115 L C 2.148 178.987 176.870 -0.052 0.000 1.132 115 L CA 0.255 55.065 54.840 -0.051 0.000 0.850 115 L CB -0.257 41.769 42.059 -0.055 0.000 0.966 115 L HN 0.266 nan 8.230 nan 0.000 0.454 116 L N -0.263 120.945 121.223 -0.025 0.000 2.191 116 L HA -0.164 4.178 4.340 0.004 0.000 0.212 116 L C 2.670 179.526 176.870 -0.023 0.000 1.103 116 L CA 1.438 56.268 54.840 -0.016 0.000 0.769 116 L CB -0.442 41.619 42.059 0.004 0.000 0.908 116 L HN 0.393 nan 8.230 nan 0.000 0.438 117 S N -0.914 114.769 115.700 -0.028 0.000 2.522 117 S HA -0.074 4.399 4.470 0.004 0.000 0.227 117 S C 1.115 175.689 174.600 -0.044 0.000 0.986 117 S CA -0.161 58.022 58.200 -0.027 0.000 0.929 117 S CB -0.172 63.015 63.200 -0.022 0.000 0.769 117 S HN 0.195 nan 8.310 nan 0.000 0.529 118 R N 2.320 122.780 120.500 -0.068 0.000 2.298 118 R HA 0.346 4.688 4.340 0.004 0.000 0.310 118 R C 0.890 177.116 176.300 -0.122 0.000 1.068 118 R CA -0.089 55.953 56.100 -0.097 0.000 0.957 118 R CB 0.418 30.642 30.300 -0.127 0.000 1.003 118 R HN 0.154 nan 8.270 nan 0.000 0.454 119 K N 2.653 122.990 120.400 -0.106 0.000 2.155 119 K HA -0.072 4.250 4.320 0.004 0.000 0.203 119 K C 0.169 176.656 176.600 -0.188 0.000 1.052 119 K CA 1.098 57.322 56.287 -0.106 0.000 0.948 119 K CB 0.139 32.602 32.500 -0.062 0.000 0.728 119 K HN 0.371 nan 8.250 nan 0.000 0.448 120 K N 0.991 121.238 120.400 -0.255 0.000 2.482 120 K HA 0.245 4.568 4.320 0.004 0.000 0.251 120 K C -1.156 175.092 176.600 -0.585 0.000 0.936 120 K CA -0.587 55.444 56.287 -0.427 0.000 0.791 120 K CB 1.925 34.230 32.500 -0.324 0.000 1.213 120 K HN -0.099 nan 8.250 nan 0.000 0.428 121 V N 0.106 119.470 119.914 -0.915 0.000 3.160 121 V HA 0.654 4.776 4.120 0.004 0.000 0.310 121 V C -1.714 173.701 176.094 -1.131 0.000 1.181 121 V CA -0.920 60.855 62.300 -0.875 0.000 1.047 121 V CB 1.527 32.906 31.823 -0.739 0.000 1.068 121 V HN 0.724 nan 8.190 nan 0.000 0.441 122 Y N 0.582 120.707 120.300 -0.293 0.000 2.332 122 Y HA 0.848 5.400 4.550 0.003 0.000 0.326 122 Y C 0.720 176.604 175.900 -0.026 0.000 0.978 122 Y CA 0.116 58.139 58.100 -0.129 0.000 1.205 122 Y CB 1.995 40.406 38.460 -0.082 0.000 1.131 122 Y HN 1.101 nan 8.280 nan 0.000 0.462 123 G N 0.807 109.735 108.800 0.213 0.000 2.938 123 G HA2 0.540 4.502 3.960 0.004 0.000 0.258 123 G HA3 0.540 4.502 3.960 0.004 0.000 0.258 123 G C -0.180 174.770 174.900 0.083 0.000 1.356 123 G CA -0.901 44.316 45.100 0.195 0.000 1.052 123 G HN 0.791 nan 8.290 nan 0.000 0.550 124 G N -1.283 107.517 108.800 -0.000 0.000 2.398 124 G HA2 0.423 4.386 3.960 0.004 0.000 0.246 124 G HA3 0.423 4.386 3.960 0.004 0.000 0.246 124 G C 0.830 175.680 174.900 -0.084 0.000 1.289 124 G CA 0.442 45.514 45.100 -0.048 0.000 0.869 124 G HN 1.044 nan 8.290 nan 0.000 0.543 125 G N -0.189 108.585 108.800 -0.043 0.000 3.126 125 G HA2 0.431 4.394 3.960 0.004 0.000 0.224 125 G HA3 0.431 4.394 3.960 0.004 0.000 0.224 125 G C 1.150 176.019 174.900 -0.051 0.000 1.142 125 G CA 0.476 45.557 45.100 -0.032 0.000 0.759 125 G HN 1.897 nan 8.290 nan 0.000 0.550 126 G N -0.435 108.305 108.800 -0.101 0.000 2.213 126 G HA2 -0.190 3.772 3.960 0.004 0.000 0.226 126 G HA3 -0.190 3.772 3.960 0.004 0.000 0.226 126 G C 0.336 175.342 174.900 0.176 0.000 0.992 126 G CA -0.215 44.882 45.100 -0.004 0.000 0.632 126 G HN 0.489 nan 8.290 nan 0.000 0.511 127 R N -0.235 120.320 120.500 0.091 0.000 2.774 127 R HA 0.464 4.806 4.340 0.004 0.000 0.272 127 R C 0.624 176.957 176.300 0.054 0.000 1.000 127 R CA -0.830 55.321 56.100 0.085 0.000 0.906 127 R CB 0.964 31.307 30.300 0.071 0.000 1.227 127 R HN 0.062 nan 8.270 nan 0.000 0.468 128 E N 1.224 121.453 120.200 0.048 0.000 2.209 128 E HA -0.162 4.190 4.350 0.004 0.000 0.196 128 E C 0.855 177.471 176.600 0.026 0.000 0.993 128 E CA 1.379 57.799 56.400 0.033 0.000 0.819 128 E CB 0.170 29.887 29.700 0.029 0.000 0.745 128 E HN 0.487 nan 8.360 nan 0.000 0.477 129 N N -0.131 118.586 118.700 0.028 0.000 2.235 129 N HA 0.117 4.860 4.740 0.004 0.000 0.209 129 N C -0.442 175.084 175.510 0.027 0.000 1.122 129 N CA -0.014 53.049 53.050 0.023 0.000 0.845 129 N CB 0.530 39.030 38.487 0.021 0.000 1.004 129 N HN -0.095 nan 8.380 nan 0.000 0.499 130 A N 0.620 123.461 122.820 0.034 0.000 2.355 130 A HA 0.719 5.041 4.320 0.004 0.000 0.317 130 A C -0.942 176.668 177.584 0.045 0.000 1.094 130 A CA -0.688 51.374 52.037 0.042 0.000 0.764 130 A CB 1.070 20.100 19.000 0.050 0.000 1.230 130 A HN 0.223 nan 8.150 nan 0.000 0.448 131 L N 2.047 123.309 121.223 0.064 0.000 2.329 131 L HA 0.521 4.863 4.340 0.004 0.000 0.279 131 L C -0.672 176.277 176.870 0.132 0.000 1.014 131 L CA -0.877 54.021 54.840 0.096 0.000 0.814 131 L CB 1.849 43.976 42.059 0.113 0.000 1.257 131 L HN 0.685 nan 8.230 nan 0.000 0.424 132 L N 3.297 124.598 121.223 0.130 0.000 2.257 132 L HA 0.316 4.658 4.340 0.004 0.000 0.290 132 L C 0.050 177.016 176.870 0.160 0.000 1.044 132 L CA 0.188 55.109 54.840 0.136 0.000 0.810 132 L CB 1.057 43.146 42.059 0.050 0.000 1.193 132 L HN 0.580 nan 8.230 nan 0.000 0.425 133 E N 5.982 126.244 120.200 0.103 0.000 2.152 133 E HA 0.413 4.765 4.350 0.004 0.000 0.285 133 E C -1.464 175.011 176.600 -0.208 0.000 1.043 133 E CA -0.387 55.926 56.400 -0.145 0.000 0.839 133 E CB 0.415 30.113 29.700 -0.004 0.000 1.069 133 E HN 0.550 nan 8.360 nan 0.000 0.399 134 F N 1.123 120.659 119.950 -0.690 0.000 2.715 134 F HA 0.494 5.023 4.527 0.003 0.000 0.318 134 F C -1.051 174.301 175.800 -0.746 0.000 1.141 134 F CA -1.256 56.058 58.000 -1.143 0.000 0.950 134 F CB 1.294 39.090 39.000 -2.007 0.000 1.374 134 F HN 0.156 nan 8.300 nan 0.000 0.477 135 S N 1.559 116.988 115.700 -0.450 0.000 2.429 135 S HA 0.497 4.970 4.470 0.004 0.000 0.302 135 S C -2.136 172.464 174.600 0.001 0.000 1.115 135 S CA -1.486 56.605 58.200 -0.182 0.000 1.095 135 S CB 1.289 64.552 63.200 0.105 0.000 0.987 135 S HN 0.508 nan 8.310 nan 0.000 0.474 136 P HA -0.079 nan 4.420 nan 0.000 0.215 136 P C 1.350 178.734 177.300 0.141 0.000 1.157 136 P CA 1.227 64.359 63.100 0.053 0.000 0.868 136 P CB 0.127 31.785 31.700 -0.070 0.000 0.788 137 R N -0.213 120.345 120.500 0.097 0.000 2.096 137 R HA -0.142 4.200 4.340 0.004 0.000 0.235 137 R C 2.221 178.637 176.300 0.192 0.000 1.127 137 R CA 1.372 57.543 56.100 0.119 0.000 0.968 137 R CB -0.594 29.755 30.300 0.081 0.000 0.861 137 R HN 0.371 nan 8.270 nan 0.000 0.440 138 E N 0.539 120.907 120.200 0.280 0.000 2.150 138 E HA -0.189 4.163 4.350 0.004 0.000 0.193 138 E C 1.932 178.835 176.600 0.505 0.000 0.985 138 E CA 0.775 57.410 56.400 0.392 0.000 0.814 138 E CB -0.068 29.974 29.700 0.570 0.000 0.752 138 E HN 0.120 nan 8.360 nan 0.000 0.466 139 L N 0.666 122.229 121.223 0.568 0.000 2.017 139 L HA -0.151 4.191 4.340 0.004 0.000 0.208 139 L C 2.191 179.238 176.870 0.294 0.000 1.073 139 L CA 1.403 56.544 54.840 0.502 0.000 0.745 139 L CB -0.351 41.872 42.059 0.273 0.000 0.894 139 L HN -0.080 nan 8.230 nan 0.000 0.432 140 V N -0.021 120.024 119.914 0.218 0.000 2.295 140 V HA -0.310 3.813 4.120 0.004 0.000 0.246 140 V C 2.615 178.794 176.094 0.141 0.000 1.049 140 V CA 2.093 64.482 62.300 0.149 0.000 1.024 140 V CB -0.712 31.178 31.823 0.113 0.000 0.648 140 V HN 0.629 nan 8.190 nan 0.000 0.447 141 E N 0.208 120.497 120.200 0.148 0.000 2.110 141 E HA -0.203 4.150 4.350 0.004 0.000 0.193 141 E C 2.152 178.820 176.600 0.112 0.000 0.988 141 E CA 1.297 57.764 56.400 0.113 0.000 0.804 141 E CB -0.235 29.525 29.700 0.100 0.000 0.745 141 E HN 0.572 nan 8.360 nan 0.000 0.458 142 A N 0.060 122.977 122.820 0.161 0.000 2.066 142 A HA -0.105 4.217 4.320 0.004 0.000 0.218 142 A C 2.208 179.901 177.584 0.182 0.000 1.157 142 A CA 1.819 53.945 52.037 0.149 0.000 0.670 142 A CB -0.394 18.734 19.000 0.213 0.000 0.804 142 A HN 0.467 nan 8.150 nan 0.000 0.453 143 T N -6.095 108.574 114.554 0.192 0.000 2.971 143 T HA 0.421 4.773 4.350 0.004 0.000 0.252 143 T C 1.366 176.131 174.700 0.108 0.000 1.022 143 T CA 1.088 63.289 62.100 0.168 0.000 0.980 143 T CB 0.264 69.228 68.868 0.159 0.000 1.044 143 T HN 1.626 nan 8.240 nan 0.000 0.501 144 G N 1.929 110.786 108.800 0.095 0.000 2.143 144 G HA2 -0.040 3.923 3.960 0.004 0.000 0.248 144 G HA3 -0.040 3.923 3.960 0.004 0.000 0.248 144 G C 0.388 175.329 174.900 0.069 0.000 0.991 144 G CA 0.028 45.170 45.100 0.071 0.000 0.689 144 G HN 1.258 nan 8.290 nan 0.000 0.522 145 A N -0.600 122.267 122.820 0.077 0.000 2.555 145 A HA 0.493 4.816 4.320 0.004 0.000 0.233 145 A C 0.965 178.586 177.584 0.063 0.000 1.060 145 A CA 0.698 52.776 52.037 0.069 0.000 0.759 145 A CB 0.507 19.549 19.000 0.070 0.000 0.995 145 A HN 1.311 nan 8.150 nan 0.000 0.506 146 V N 3.493 123.445 119.914 0.062 0.000 2.508 146 V HA 0.185 4.307 4.120 0.004 0.000 0.281 146 V C 0.363 176.484 176.094 0.044 0.000 1.041 146 V CA -0.269 62.063 62.300 0.054 0.000 1.016 146 V CB 0.898 32.757 31.823 0.060 0.000 0.984 146 V HN 0.558 nan 8.190 nan 0.000 0.478 147 V N 5.113 125.049 119.914 0.037 0.000 2.432 147 V HA 0.821 4.944 4.120 0.004 0.000 0.275 147 V C 0.454 176.558 176.094 0.018 0.000 1.043 147 V CA 0.201 62.518 62.300 0.029 0.000 0.925 147 V CB 1.039 32.880 31.823 0.029 0.000 0.985 147 V HN 1.109 nan 8.190 nan 0.000 0.466 148 A N 3.853 126.679 122.820 0.010 0.000 2.583 148 A HA 0.711 5.033 4.320 0.004 0.000 0.289 148 A C -1.392 176.190 177.584 -0.005 0.000 1.151 148 A CA -0.730 51.307 52.037 0.000 0.000 0.695 148 A CB 1.532 20.527 19.000 -0.009 0.000 1.290 148 A HN 0.649 nan 8.150 nan 0.000 0.419 149 D N 2.016 122.410 120.400 -0.010 0.000 2.467 149 D HA 0.384 5.026 4.640 0.004 0.000 0.220 149 D C 0.427 176.717 176.300 -0.018 0.000 1.103 149 D CA 0.152 54.145 54.000 -0.012 0.000 0.886 149 D CB 1.267 42.060 40.800 -0.010 0.000 1.025 149 D HN 0.619 nan 8.370 nan 0.000 0.514 150 V N -0.274 119.628 119.914 -0.019 0.000 3.166 150 V HA 0.234 4.356 4.120 0.004 0.000 0.332 150 V C 0.323 176.404 176.094 -0.022 0.000 1.434 150 V CA -0.410 61.874 62.300 -0.026 0.000 1.121 150 V CB 0.055 31.858 31.823 -0.033 0.000 1.062 150 V HN 0.295 nan 8.190 nan 0.000 0.489 151 S N 0.419 116.109 115.700 -0.016 0.000 2.638 151 S HA 0.914 5.386 4.470 0.004 0.000 0.302 151 S C -0.614 173.978 174.600 -0.013 0.000 1.096 151 S CA -0.279 57.913 58.200 -0.014 0.000 0.953 151 S CB 2.671 65.864 63.200 -0.012 0.000 1.107 151 S HN 0.801 nan 8.310 nan 0.000 0.503 152 E N 0.000 120.193 120.200 -0.012 0.000 2.725 152 E HA 0.000 4.352 4.350 0.004 0.000 0.291 152 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 152 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440