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 3cln_1_A DATA FIRST_RESID 5 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREANIDGDG QVNYEEFVQM MTA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.750 174.700 0.083 0.000 1.109 5 T CA 0.000 62.145 62.100 0.074 0.000 1.349 5 T CB 0.000 68.914 68.868 0.077 0.000 0.612 6 E N 1.726 121.964 120.200 0.063 0.000 2.065 6 E HA -0.278 4.074 4.350 0.004 0.000 0.201 6 E C 1.935 178.571 176.600 0.060 0.000 1.016 6 E CA 1.975 58.411 56.400 0.060 0.000 0.818 6 E CB -0.090 29.634 29.700 0.040 0.000 0.749 6 E HN 0.762 nan 8.360 nan 0.000 0.453 7 E N -0.104 120.120 120.200 0.041 0.000 2.427 7 E HA -0.170 4.182 4.350 0.004 0.000 0.196 7 E C 1.858 178.468 176.600 0.016 0.000 1.028 7 E CA 0.469 56.884 56.400 0.025 0.000 0.864 7 E CB 0.154 29.860 29.700 0.010 0.000 0.813 7 E HN 0.301 nan 8.360 nan 0.000 0.514 8 Q N 0.486 120.309 119.800 0.038 0.000 2.123 8 Q HA -0.017 4.325 4.340 0.004 0.000 0.196 8 Q C 2.472 178.552 176.000 0.133 0.000 0.958 8 Q CA 1.116 56.926 55.803 0.013 0.000 0.841 8 Q CB -0.049 28.725 28.738 0.059 0.000 0.915 8 Q HN 0.476 nan 8.270 nan 0.000 0.455 9 I N -0.492 120.230 120.570 0.253 0.000 2.315 9 I HA -0.179 3.993 4.170 0.004 0.000 0.248 9 I C 2.027 178.347 176.117 0.339 0.000 1.117 9 I CA 1.485 63.036 61.300 0.419 0.000 1.404 9 I CB -0.374 37.837 38.000 0.352 0.000 1.071 9 I HN 0.060 nan 8.210 nan 0.000 0.419 10 A N 1.421 124.340 122.820 0.166 0.000 1.865 10 A HA -0.258 4.064 4.320 0.004 0.000 0.217 10 A C 2.158 179.805 177.584 0.105 0.000 1.191 10 A CA 2.117 54.210 52.037 0.094 0.000 0.623 10 A CB -0.869 18.158 19.000 0.046 0.000 0.826 10 A HN 0.641 nan 8.150 nan 0.000 0.444 11 E N -1.040 119.189 120.200 0.049 0.000 2.058 11 E HA -0.191 4.161 4.350 0.004 0.000 0.194 11 E C 1.754 178.421 176.600 0.112 0.000 0.997 11 E CA 1.515 57.908 56.400 -0.011 0.000 0.801 11 E CB -0.347 29.246 29.700 -0.179 0.000 0.746 11 E HN 0.738 nan 8.360 nan 0.000 0.450 12 F N 1.042 121.157 119.950 0.275 0.000 2.134 12 F HA -0.205 4.324 4.527 0.003 0.000 0.299 12 F C 2.523 178.659 175.800 0.561 0.000 1.097 12 F CA 0.962 59.231 58.000 0.450 0.000 1.264 12 F CB -0.049 39.206 39.000 0.425 0.000 1.001 12 F HN -0.095 nan 8.300 nan 0.000 0.479 13 K N 0.512 121.244 120.400 0.554 0.000 2.063 13 K HA -0.245 4.078 4.320 0.004 0.000 0.208 13 K C 1.902 178.623 176.600 0.201 0.000 1.048 13 K CA 1.789 58.169 56.287 0.156 0.000 0.928 13 K CB -0.147 32.290 32.500 -0.105 0.000 0.713 13 K HN 0.232 nan 8.250 nan 0.000 0.442 14 E N -0.573 119.743 120.200 0.194 0.000 2.051 14 E HA -0.202 4.150 4.350 0.004 0.000 0.192 14 E C 1.856 178.578 176.600 0.203 0.000 0.991 14 E CA 1.191 57.680 56.400 0.147 0.000 0.799 14 E CB -0.080 29.684 29.700 0.107 0.000 0.748 14 E HN 0.426 nan 8.360 nan 0.000 0.449 15 A N 0.465 123.483 122.820 0.329 0.000 1.902 15 A HA -0.190 4.132 4.320 0.004 0.000 0.217 15 A C 1.992 179.814 177.584 0.398 0.000 1.181 15 A CA 1.130 53.427 52.037 0.434 0.000 0.623 15 A CB -0.809 18.584 19.000 0.655 0.000 0.818 15 A HN 0.399 nan 8.150 nan 0.000 0.443 16 F N 1.812 121.776 119.950 0.023 0.000 2.126 16 F HA -0.219 4.310 4.527 0.003 0.000 0.299 16 F C 2.513 178.283 175.800 -0.050 0.000 1.096 16 F CA 2.070 59.852 58.000 -0.363 0.000 1.255 16 F CB -0.173 38.642 39.000 -0.308 0.000 0.997 16 F HN 0.232 nan 8.300 nan 0.000 0.479 17 S N 0.672 116.450 115.700 0.130 0.000 2.419 17 S HA -0.197 4.275 4.470 0.004 0.000 0.233 17 S C 1.831 176.393 174.600 -0.063 0.000 1.016 17 S CA 1.175 59.388 58.200 0.021 0.000 0.974 17 S CB -0.695 62.532 63.200 0.046 0.000 0.786 17 S HN 0.445 nan 8.310 nan 0.000 0.492 18 L N 0.876 122.058 121.223 -0.069 0.000 2.083 18 L HA 0.032 4.375 4.340 0.004 0.000 0.209 18 L C 1.751 178.440 176.870 -0.302 0.000 1.083 18 L CA 1.693 56.411 54.840 -0.204 0.000 0.752 18 L CB -0.650 41.242 42.059 -0.280 0.000 0.899 18 L HN 0.175 nan 8.230 nan 0.000 0.433 19 F N -0.430 119.400 119.950 -0.200 0.000 2.128 19 F HA -0.049 4.480 4.527 0.004 0.000 0.295 19 F C 1.350 176.970 175.800 -0.300 0.000 1.100 19 F CA 1.023 58.876 58.000 -0.245 0.000 1.260 19 F CB -0.639 38.169 39.000 -0.319 0.000 1.009 19 F HN 0.053 nan 8.300 nan 0.000 0.476 20 D N 1.010 121.258 120.400 -0.253 0.000 2.600 20 D HA 0.006 4.648 4.640 0.004 0.000 0.226 20 D C 1.221 177.454 176.300 -0.111 0.000 1.119 20 D CA 0.150 54.001 54.000 -0.247 0.000 1.051 20 D CB 0.048 40.626 40.800 -0.370 0.000 1.106 20 D HN -0.131 nan 8.370 nan 0.000 0.491 21 K N 1.123 121.476 120.400 -0.078 0.000 2.103 21 K HA -0.144 4.179 4.320 0.004 0.000 0.207 21 K C 1.104 177.684 176.600 -0.034 0.000 1.048 21 K CA 1.141 57.396 56.287 -0.054 0.000 0.930 21 K CB -0.104 32.370 32.500 -0.044 0.000 0.716 21 K HN 0.521 nan 8.250 nan 0.000 0.444 22 D N -1.317 119.068 120.400 -0.025 0.000 2.363 22 D HA 0.080 4.722 4.640 0.004 0.000 0.214 22 D C 0.832 177.132 176.300 -0.000 0.000 1.093 22 D CA 0.426 54.420 54.000 -0.010 0.000 0.837 22 D CB -0.259 40.538 40.800 -0.005 0.000 0.948 22 D HN 0.137 nan 8.370 nan 0.000 0.507 23 G N 2.405 111.206 108.800 0.001 0.000 2.341 23 G HA2 -0.331 3.631 3.960 0.004 0.000 0.292 23 G HA3 -0.331 3.631 3.960 0.004 0.000 0.292 23 G C 0.570 175.497 174.900 0.045 0.000 1.021 23 G CA 0.692 45.808 45.100 0.027 0.000 0.905 23 G HN 0.581 nan 8.290 nan 0.000 0.508 24 D N -0.713 119.716 120.400 0.048 0.000 2.340 24 D HA 0.285 4.927 4.640 0.004 0.000 0.220 24 D C 1.703 178.059 176.300 0.093 0.000 1.039 24 D CA 0.622 54.655 54.000 0.055 0.000 0.866 24 D CB -0.475 40.349 40.800 0.040 0.000 0.913 24 D HN 1.515 nan 8.370 nan 0.000 0.523 25 G N 0.172 109.071 108.800 0.164 0.000 2.157 25 G HA2 -0.206 3.756 3.960 0.004 0.000 0.239 25 G HA3 -0.206 3.756 3.960 0.004 0.000 0.239 25 G C 0.312 175.433 174.900 0.369 0.000 0.982 25 G CA 0.467 45.721 45.100 0.258 0.000 0.650 25 G HN 0.898 nan 8.290 nan 0.000 0.527 26 T N -1.824 112.886 114.554 0.259 0.000 2.868 26 T HA 0.748 5.100 4.350 0.004 0.000 0.306 26 T C -0.631 174.091 174.700 0.036 0.000 1.224 26 T CA -0.794 61.437 62.100 0.219 0.000 1.012 26 T CB 2.481 71.426 68.868 0.129 0.000 1.221 26 T HN 0.710 nan 8.240 nan 0.000 0.499 27 I N 1.561 122.135 120.570 0.007 0.000 2.406 27 I HA 0.470 4.642 4.170 0.004 0.000 0.290 27 I C 0.411 176.528 176.117 0.000 0.000 0.999 27 I CA -0.664 60.597 61.300 -0.066 0.000 1.124 27 I CB 2.118 40.027 38.000 -0.151 0.000 1.289 27 I HN 0.654 nan 8.210 nan 0.000 0.441 28 T N 2.313 116.869 114.554 0.004 0.000 2.944 28 T HA 0.171 4.523 4.350 0.004 0.000 0.284 28 T C 1.376 176.089 174.700 0.022 0.000 1.010 28 T CA -0.254 61.855 62.100 0.015 0.000 1.025 28 T CB 1.517 70.392 68.868 0.012 0.000 1.079 28 T HN 0.841 nan 8.240 nan 0.000 0.516 29 T N 0.563 115.130 114.554 0.022 0.000 2.833 29 T HA -0.106 4.246 4.350 0.004 0.000 0.269 29 T C 1.526 176.243 174.700 0.028 0.000 1.054 29 T CA 0.993 63.108 62.100 0.025 0.000 1.135 29 T CB -0.202 68.678 68.868 0.020 0.000 0.869 29 T HN 0.503 nan 8.240 nan 0.000 0.466 30 K N 1.535 121.948 120.400 0.021 0.000 2.103 30 K HA 0.101 4.424 4.320 0.004 0.000 0.204 30 K C 2.414 179.027 176.600 0.021 0.000 1.052 30 K CA 1.192 57.490 56.287 0.018 0.000 0.945 30 K CB -0.228 32.279 32.500 0.011 0.000 0.722 30 K HN 0.487 nan 8.250 nan 0.000 0.443 31 E N 0.537 120.750 120.200 0.023 0.000 2.072 31 E HA -0.142 4.210 4.350 0.004 0.000 0.191 31 E C 1.876 178.518 176.600 0.070 0.000 0.985 31 E CA 0.807 57.222 56.400 0.026 0.000 0.801 31 E CB -0.146 29.560 29.700 0.009 0.000 0.750 31 E HN 0.102 nan 8.360 nan 0.000 0.452 32 L N 0.887 122.173 121.223 0.104 0.000 2.079 32 L HA -0.092 4.250 4.340 0.004 0.000 0.210 32 L C 2.130 179.067 176.870 0.112 0.000 1.081 32 L CA 2.213 57.154 54.840 0.169 0.000 0.752 32 L CB -0.868 41.263 42.059 0.121 0.000 0.896 32 L HN 0.101 nan 8.230 nan 0.000 0.433 33 G N -1.852 106.986 108.800 0.064 0.000 2.446 33 G HA2 -0.357 3.605 3.960 0.004 0.000 0.217 33 G HA3 -0.357 3.605 3.960 0.004 0.000 0.217 33 G C 1.582 176.498 174.900 0.027 0.000 1.168 33 G CA 1.336 46.460 45.100 0.041 0.000 0.771 33 G HN 0.505 nan 8.290 nan 0.000 0.551 34 T N -0.603 113.960 114.554 0.015 0.000 2.951 34 T HA -0.029 4.323 4.350 0.004 0.000 0.268 34 T C 2.341 177.026 174.700 -0.025 0.000 1.073 34 T CA 1.617 63.712 62.100 -0.007 0.000 1.134 34 T CB -0.171 68.687 68.868 -0.016 0.000 0.884 34 T HN 0.013 nan 8.240 nan 0.000 0.479 35 V N 1.779 121.673 119.914 -0.033 0.000 2.323 35 V HA -0.088 4.034 4.120 0.004 0.000 0.244 35 V C 2.845 178.922 176.094 -0.029 0.000 1.041 35 V CA 1.627 63.877 62.300 -0.084 0.000 1.025 35 V CB -0.585 31.122 31.823 -0.193 0.000 0.656 35 V HN 0.431 nan 8.190 nan 0.000 0.451 36 M N -0.354 119.262 119.600 0.027 0.000 2.080 36 M HA -0.185 4.297 4.480 0.004 0.000 0.260 36 M C 2.296 178.604 176.300 0.013 0.000 1.068 36 M CA 1.788 57.111 55.300 0.037 0.000 1.109 36 M CB -1.388 31.242 32.600 0.050 0.000 1.342 36 M HN 0.199 nan 8.290 nan 0.000 0.405 37 R N 0.495 120.999 120.500 0.006 0.000 2.081 37 R HA -0.108 4.234 4.340 0.004 0.000 0.235 37 R C 2.453 178.747 176.300 -0.010 0.000 1.131 37 R CA 1.935 58.034 56.100 -0.001 0.000 0.960 37 R CB -0.537 29.762 30.300 -0.002 0.000 0.856 37 R HN 0.566 nan 8.270 nan 0.000 0.436 38 S N 0.020 115.707 115.700 -0.022 0.000 2.469 38 S HA -0.070 4.403 4.470 0.004 0.000 0.238 38 S C 1.569 176.154 174.600 -0.026 0.000 0.998 38 S CA 0.882 59.063 58.200 -0.031 0.000 0.957 38 S CB -0.149 63.021 63.200 -0.050 0.000 0.764 38 S HN 0.295 nan 8.310 nan 0.000 0.514 39 L N 0.735 121.946 121.223 -0.019 0.000 2.607 39 L HA 0.329 4.671 4.340 0.004 0.000 0.228 39 L C 1.591 178.459 176.870 -0.002 0.000 1.123 39 L CA 0.291 55.125 54.840 -0.010 0.000 0.890 39 L CB -0.528 41.529 42.059 -0.003 0.000 1.103 39 L HN 0.594 nan 8.230 nan 0.000 0.468 40 G N 0.964 109.763 108.800 -0.002 0.000 2.182 40 G HA2 -0.299 3.663 3.960 0.004 0.000 0.248 40 G HA3 -0.299 3.663 3.960 0.004 0.000 0.248 40 G C -0.055 174.849 174.900 0.005 0.000 1.042 40 G CA 0.111 45.211 45.100 0.001 0.000 0.775 40 G HN 0.448 nan 8.290 nan 0.000 0.501 41 Q N -0.576 119.229 119.800 0.009 0.000 2.304 41 Q HA 0.566 4.908 4.340 0.004 0.000 0.270 41 Q C -0.843 175.166 176.000 0.014 0.000 1.035 41 Q CA -0.808 55.003 55.803 0.013 0.000 0.781 41 Q CB 0.797 29.547 28.738 0.020 0.000 1.261 41 Q HN 0.210 nan 8.270 nan 0.000 0.444 42 N N 4.916 123.623 118.700 0.012 0.000 2.976 42 N HA 0.298 5.040 4.740 0.004 0.000 0.255 42 N C -2.503 173.015 175.510 0.014 0.000 1.312 42 N CA -0.959 52.098 53.050 0.012 0.000 0.897 42 N CB 0.940 39.432 38.487 0.008 0.000 1.184 42 N HN 0.434 nan 8.380 nan 0.000 0.497 43 P HA 0.072 nan 4.420 nan 0.000 0.270 43 P C 0.163 177.472 177.300 0.016 0.000 1.223 43 P CA -0.212 62.900 63.100 0.018 0.000 0.785 43 P CB 0.613 32.328 31.700 0.025 0.000 0.923 44 T N -2.530 112.032 114.554 0.014 0.000 2.847 44 T HA 0.130 4.482 4.350 0.004 0.000 0.279 44 T C 1.214 175.922 174.700 0.013 0.000 0.984 44 T CA -0.336 61.771 62.100 0.012 0.000 0.988 44 T CB 1.041 69.915 68.868 0.009 0.000 1.040 44 T HN 0.414 nan 8.240 nan 0.000 0.528 45 E N 0.703 120.910 120.200 0.012 0.000 2.118 45 E HA -0.082 4.270 4.350 0.004 0.000 0.195 45 E C 2.205 178.812 176.600 0.012 0.000 0.992 45 E CA 1.646 58.053 56.400 0.012 0.000 0.804 45 E CB -0.854 28.852 29.700 0.010 0.000 0.741 45 E HN 0.783 nan 8.360 nan 0.000 0.458 46 A N 0.512 123.338 122.820 0.010 0.000 1.898 46 A HA -0.192 4.131 4.320 0.004 0.000 0.216 46 A C 2.031 179.621 177.584 0.010 0.000 1.181 46 A CA 1.667 53.709 52.037 0.009 0.000 0.620 46 A CB -0.503 18.501 19.000 0.007 0.000 0.819 46 A HN 0.349 nan 8.150 nan 0.000 0.442 47 E N -0.711 119.496 120.200 0.012 0.000 2.107 47 E HA -0.119 4.233 4.350 0.004 0.000 0.191 47 E C 1.799 178.408 176.600 0.016 0.000 0.982 47 E CA 0.735 57.143 56.400 0.013 0.000 0.809 47 E CB -0.159 29.550 29.700 0.015 0.000 0.756 47 E HN 0.386 nan 8.360 nan 0.000 0.459 48 L N 0.964 122.198 121.223 0.019 0.000 1.994 48 L HA -0.208 4.134 4.340 0.004 0.000 0.208 48 L C 2.471 179.352 176.870 0.018 0.000 1.071 48 L CA 1.702 56.556 54.840 0.023 0.000 0.745 48 L CB -0.949 41.125 42.059 0.025 0.000 0.892 48 L HN 0.080 nan 8.230 nan 0.000 0.431 49 Q N -0.218 119.590 119.800 0.014 0.000 2.112 49 Q HA -0.222 4.120 4.340 0.004 0.000 0.206 49 Q C 1.842 177.847 176.000 0.008 0.000 0.987 49 Q CA 1.972 57.782 55.803 0.011 0.000 0.858 49 Q CB -0.214 28.529 28.738 0.009 0.000 0.905 49 Q HN 0.468 nan 8.270 nan 0.000 0.420 50 D N -0.903 119.501 120.400 0.007 0.000 2.144 50 D HA -0.132 4.510 4.640 0.004 0.000 0.200 50 D C 1.818 178.120 176.300 0.002 0.000 0.978 50 D CA 1.206 55.208 54.000 0.004 0.000 0.833 50 D CB -0.132 40.670 40.800 0.004 0.000 0.961 50 D HN 0.410 nan 8.370 nan 0.000 0.470 51 M N -0.140 119.464 119.600 0.007 0.000 2.117 51 M HA -0.149 4.333 4.480 0.004 0.000 0.262 51 M C 2.117 178.415 176.300 -0.003 0.000 1.065 51 M CA 0.981 56.283 55.300 0.004 0.000 1.114 51 M CB -0.138 32.471 32.600 0.015 0.000 1.361 51 M HN -0.034 nan 8.290 nan 0.000 0.408 52 I N 0.974 121.546 120.570 0.003 0.000 2.179 52 I HA -0.279 3.894 4.170 0.004 0.000 0.242 52 I C 1.892 178.008 176.117 -0.001 0.000 1.088 52 I CA 1.701 63.003 61.300 0.002 0.000 1.357 52 I CB -0.715 37.291 38.000 0.010 0.000 1.051 52 I HN 0.330 nan 8.210 nan 0.000 0.409 53 N N -0.242 118.457 118.700 -0.001 0.000 2.137 53 N HA -0.257 4.485 4.740 0.004 0.000 0.190 53 N C 1.883 177.387 175.510 -0.010 0.000 1.017 53 N CA 1.118 54.166 53.050 -0.003 0.000 0.859 53 N CB -0.165 38.320 38.487 -0.002 0.000 1.002 53 N HN 0.440 nan 8.380 nan 0.000 0.428 54 E N 0.732 120.924 120.200 -0.014 0.000 2.118 54 E HA -0.168 4.185 4.350 0.004 0.000 0.195 54 E C 2.003 178.584 176.600 -0.031 0.000 0.992 54 E CA 1.337 57.723 56.400 -0.022 0.000 0.804 54 E CB 0.210 29.895 29.700 -0.024 0.000 0.741 54 E HN 0.344 nan 8.360 nan 0.000 0.458 55 V N -1.300 118.596 119.914 -0.030 0.000 2.949 55 V HA 0.026 4.148 4.120 0.004 0.000 0.245 55 V C 0.740 176.822 176.094 -0.020 0.000 1.086 55 V CA 0.586 62.864 62.300 -0.037 0.000 1.097 55 V CB 0.021 31.817 31.823 -0.044 0.000 0.762 55 V HN -0.030 nan 8.190 nan 0.000 0.470 56 D N 1.650 122.046 120.400 -0.006 0.000 2.389 56 D HA 0.243 4.885 4.640 0.004 0.000 0.278 56 D C 1.275 177.572 176.300 -0.005 0.000 1.398 56 D CA 0.857 54.859 54.000 0.004 0.000 1.090 56 D CB 1.005 41.810 40.800 0.009 0.000 1.108 56 D HN 0.497 nan 8.370 nan 0.000 0.532 57 A N 3.941 126.755 122.820 -0.010 0.000 1.968 57 A HA -0.141 4.182 4.320 0.004 0.000 0.217 57 A C 1.586 179.164 177.584 -0.009 0.000 1.169 57 A CA 1.271 53.299 52.037 -0.016 0.000 0.638 57 A CB -0.036 18.949 19.000 -0.025 0.000 0.812 57 A HN 0.612 nan 8.150 nan 0.000 0.446 58 D N -2.335 118.064 120.400 -0.002 0.000 2.369 58 D HA 0.263 4.906 4.640 0.004 0.000 0.211 58 D C 1.105 177.407 176.300 0.003 0.000 1.077 58 D CA 0.653 54.654 54.000 0.000 0.000 0.842 58 D CB -0.671 40.130 40.800 0.003 0.000 0.947 58 D HN 0.671 nan 8.370 nan 0.000 0.509 59 G N 2.071 110.874 108.800 0.004 0.000 2.179 59 G HA2 -0.402 3.561 3.960 0.004 0.000 0.257 59 G HA3 -0.402 3.561 3.960 0.004 0.000 0.257 59 G C 0.822 175.728 174.900 0.009 0.000 1.010 59 G CA 0.618 45.721 45.100 0.005 0.000 0.736 59 G HN 0.553 nan 8.290 nan 0.000 0.513 60 N N 0.047 118.755 118.700 0.013 0.000 2.515 60 N HA 0.297 5.039 4.740 0.004 0.000 0.185 60 N C 1.802 177.323 175.510 0.018 0.000 1.109 60 N CA 1.369 54.429 53.050 0.016 0.000 0.903 60 N CB -0.362 38.137 38.487 0.020 0.000 0.969 60 N HN 1.674 nan 8.380 nan 0.000 0.450 61 G N -1.120 107.690 108.800 0.018 0.000 2.176 61 G HA2 -0.235 3.727 3.960 0.004 0.000 0.232 61 G HA3 -0.235 3.727 3.960 0.004 0.000 0.232 61 G C 0.076 174.989 174.900 0.023 0.000 0.986 61 G CA 0.553 45.663 45.100 0.018 0.000 0.643 61 G HN 0.915 nan 8.290 nan 0.000 0.522 62 T N -2.005 112.568 114.554 0.032 0.000 2.883 62 T HA 0.728 5.080 4.350 0.004 0.000 0.296 62 T C -0.581 174.155 174.700 0.061 0.000 1.117 62 T CA -0.265 61.861 62.100 0.043 0.000 1.006 62 T CB 2.610 71.508 68.868 0.050 0.000 1.191 62 T HN 1.588 nan 8.240 nan 0.000 0.508 63 I N 1.408 122.028 120.570 0.083 0.000 2.378 63 I HA 0.655 4.827 4.170 0.004 0.000 0.291 63 I C -0.823 175.446 176.117 0.253 0.000 0.992 63 I CA -0.421 60.960 61.300 0.135 0.000 1.154 63 I CB 1.281 39.354 38.000 0.122 0.000 1.315 63 I HN 0.875 nan 8.210 nan 0.000 0.448 64 D N 5.113 125.657 120.400 0.240 0.000 2.440 64 D HA 0.158 4.801 4.640 0.004 0.000 0.258 64 D C 0.782 177.197 176.300 0.191 0.000 1.092 64 D CA -0.416 53.739 54.000 0.259 0.000 1.016 64 D CB 0.451 41.326 40.800 0.125 0.000 1.141 64 D HN 0.559 nan 8.370 nan 0.000 0.552 65 F N 0.382 120.112 119.950 -0.367 0.000 2.043 65 F HA -0.082 4.447 4.527 0.004 0.000 0.297 65 F C -0.823 174.872 175.800 -0.174 0.000 1.121 65 F CA 1.435 59.076 58.000 -0.599 0.000 1.199 65 F CB -0.863 37.686 39.000 -0.751 0.000 0.968 65 F HN 0.285 nan 8.300 nan 0.000 0.478 66 P HA -0.201 nan 4.420 nan 0.000 0.216 66 P C 1.063 178.233 177.300 -0.217 0.000 1.153 66 P CA 1.989 64.937 63.100 -0.253 0.000 0.858 66 P CB -0.126 31.514 31.700 -0.100 0.000 0.789 67 E N -1.608 118.532 120.200 -0.101 0.000 2.047 67 E HA -0.161 4.191 4.350 0.004 0.000 0.191 67 E C 1.865 178.424 176.600 -0.069 0.000 0.987 67 E CA 0.730 57.094 56.400 -0.059 0.000 0.799 67 E CB -0.640 29.067 29.700 0.013 0.000 0.752 67 E HN 0.148 nan 8.360 nan 0.000 0.449 68 F N 1.708 121.557 119.950 -0.168 0.000 2.046 68 F HA -0.263 4.266 4.527 0.004 0.000 0.297 68 F C 2.135 177.726 175.800 -0.349 0.000 1.123 68 F CA 1.165 59.066 58.000 -0.165 0.000 1.199 68 F CB -0.293 38.747 39.000 0.067 0.000 0.972 68 F HN 0.040 nan 8.300 nan 0.000 0.474 69 L N 0.729 121.708 121.223 -0.406 0.000 2.013 69 L HA -0.224 4.118 4.340 0.004 0.000 0.212 69 L C 2.560 179.039 176.870 -0.651 0.000 1.073 69 L CA 2.856 57.239 54.840 -0.761 0.000 0.753 69 L CB -1.827 39.647 42.059 -0.976 0.000 0.890 69 L HN 0.560 nan 8.230 nan 0.000 0.432 70 T N -2.969 111.328 114.554 -0.427 0.000 2.904 70 T HA -0.202 4.150 4.350 0.004 0.000 0.267 70 T C 2.001 176.530 174.700 -0.285 0.000 1.059 70 T CA 1.265 63.183 62.100 -0.303 0.000 1.137 70 T CB -0.396 68.351 68.868 -0.202 0.000 0.879 70 T HN 0.377 nan 8.240 nan 0.000 0.467 71 M N 0.094 119.509 119.600 -0.309 0.000 2.067 71 M HA -0.019 4.463 4.480 0.004 0.000 0.260 71 M C 2.248 178.358 176.300 -0.317 0.000 1.069 71 M CA 1.836 56.970 55.300 -0.276 0.000 1.117 71 M CB -0.602 31.833 32.600 -0.276 0.000 1.334 71 M HN 0.289 nan 8.290 nan 0.000 0.407 72 M N 1.050 120.357 119.600 -0.488 0.000 2.080 72 M HA -0.109 4.373 4.480 0.004 0.000 0.260 72 M C 2.346 178.486 176.300 -0.266 0.000 1.068 72 M CA 2.249 57.273 55.300 -0.460 0.000 1.109 72 M CB -1.338 30.805 32.600 -0.760 0.000 1.342 72 M HN 0.475 nan 8.290 nan 0.000 0.405 73 A N -0.346 122.271 122.820 -0.340 0.000 1.837 73 A HA -0.244 4.079 4.320 0.004 0.000 0.216 73 A C 2.275 179.811 177.584 -0.080 0.000 1.210 73 A CA 2.214 54.153 52.037 -0.163 0.000 0.632 73 A CB -0.903 17.973 19.000 -0.208 0.000 0.843 73 A HN 0.471 nan 8.150 nan 0.000 0.448 74 R N -0.578 119.861 120.500 -0.102 0.000 2.159 74 R HA -0.243 4.099 4.340 0.004 0.000 0.249 74 R C 2.411 178.681 176.300 -0.050 0.000 1.136 74 R CA 2.213 58.271 56.100 -0.069 0.000 0.951 74 R CB -0.383 29.866 30.300 -0.084 0.000 0.876 74 R HN 0.655 nan 8.270 nan 0.000 0.440 75 K N 0.117 120.477 120.400 -0.067 0.000 2.362 75 K HA -0.082 4.241 4.320 0.004 0.000 0.200 75 K C 1.908 178.502 176.600 -0.010 0.000 1.046 75 K CA 0.924 57.184 56.287 -0.044 0.000 0.952 75 K CB 0.152 32.614 32.500 -0.064 0.000 0.753 75 K HN 0.147 nan 8.250 nan 0.000 0.466 76 M N 0.694 120.299 119.600 0.007 0.000 2.349 76 M HA -0.071 4.411 4.480 0.004 0.000 0.266 76 M C 1.575 177.897 176.300 0.036 0.000 1.076 76 M CA 1.018 56.346 55.300 0.045 0.000 1.126 76 M CB -0.109 32.553 32.600 0.102 0.000 1.392 76 M HN 0.075 nan 8.290 nan 0.000 0.440 77 K N 0.646 121.060 120.400 0.023 0.000 2.025 77 K HA -0.127 4.196 4.320 0.004 0.000 0.207 77 K C 1.213 177.825 176.600 0.021 0.000 1.049 77 K CA 1.282 57.581 56.287 0.021 0.000 0.933 77 K CB -0.592 31.914 32.500 0.011 0.000 0.714 77 K HN 0.296 nan 8.250 nan 0.000 0.438 78 D N 0.261 120.670 120.400 0.014 0.000 2.350 78 D HA -0.091 4.551 4.640 0.004 0.000 0.216 78 D C 1.618 177.935 176.300 0.028 0.000 0.968 78 D CA 1.023 55.033 54.000 0.017 0.000 0.894 78 D CB -0.093 40.710 40.800 0.005 0.000 0.909 78 D HN 0.222 nan 8.370 nan 0.000 0.520 79 T N -1.247 113.325 114.554 0.030 0.000 3.044 79 T HA -0.013 4.339 4.350 0.004 0.000 0.250 79 T C 0.902 175.626 174.700 0.040 0.000 1.081 79 T CA 0.155 62.276 62.100 0.035 0.000 1.040 79 T CB 0.161 69.048 68.868 0.032 0.000 0.962 79 T HN -0.176 nan 8.240 nan 0.000 0.506 80 D N 0.205 120.629 120.400 0.040 0.000 2.360 80 D HA 0.255 4.897 4.640 0.004 0.000 0.210 80 D C 1.821 178.151 176.300 0.050 0.000 1.047 80 D CA 0.255 54.280 54.000 0.042 0.000 0.854 80 D CB 0.530 41.353 40.800 0.037 0.000 0.936 80 D HN 0.315 nan 8.370 nan 0.000 0.514 81 S N 0.334 116.065 115.700 0.052 0.000 2.370 81 S HA -0.080 4.392 4.470 0.004 0.000 0.214 81 S C 1.749 176.401 174.600 0.087 0.000 1.033 81 S CA 0.311 58.547 58.200 0.061 0.000 0.941 81 S CB 0.188 63.415 63.200 0.045 0.000 0.886 81 S HN 0.065 nan 8.310 nan 0.000 0.521 82 E N 1.746 121.998 120.200 0.087 0.000 2.219 82 E HA -0.180 4.172 4.350 0.004 0.000 0.198 82 E C 1.676 178.353 176.600 0.129 0.000 0.998 82 E CA 1.399 57.875 56.400 0.127 0.000 0.818 82 E CB -0.118 29.644 29.700 0.103 0.000 0.741 82 E HN 0.525 nan 8.360 nan 0.000 0.477 83 E N -0.507 119.745 120.200 0.088 0.000 2.170 83 E HA -0.106 4.247 4.350 0.004 0.000 0.191 83 E C 1.917 178.573 176.600 0.093 0.000 0.981 83 E CA 0.684 57.126 56.400 0.070 0.000 0.830 83 E CB 0.021 29.748 29.700 0.045 0.000 0.775 83 E HN 0.357 nan 8.360 nan 0.000 0.470 84 E N 0.705 120.969 120.200 0.107 0.000 2.047 84 E HA -0.136 4.216 4.350 0.004 0.000 0.191 84 E C 1.992 178.706 176.600 0.191 0.000 0.987 84 E CA 0.808 57.281 56.400 0.123 0.000 0.799 84 E CB 0.070 29.834 29.700 0.106 0.000 0.752 84 E HN 0.190 nan 8.360 nan 0.000 0.449 85 I N 0.450 121.158 120.570 0.230 0.000 2.315 85 I HA -0.233 3.939 4.170 0.004 0.000 0.248 85 I C 2.319 178.704 176.117 0.446 0.000 1.117 85 I CA 0.918 62.442 61.300 0.373 0.000 1.404 85 I CB -0.136 38.066 38.000 0.336 0.000 1.071 85 I HN -0.000 nan 8.210 nan 0.000 0.419 86 R N 0.364 121.031 120.500 0.278 0.000 2.189 86 R HA -0.120 4.223 4.340 0.004 0.000 0.223 86 R C 2.009 178.385 176.300 0.127 0.000 1.092 86 R CA 0.882 57.046 56.100 0.107 0.000 0.989 86 R CB -0.045 30.202 30.300 -0.088 0.000 0.876 86 R HN 0.461 nan 8.270 nan 0.000 0.457 87 E N 0.262 120.555 120.200 0.156 0.000 2.008 87 E HA -0.111 4.241 4.350 0.004 0.000 0.191 87 E C 2.057 178.756 176.600 0.164 0.000 0.986 87 E CA 0.923 57.399 56.400 0.128 0.000 0.807 87 E CB -0.076 29.690 29.700 0.111 0.000 0.766 87 E HN 0.292 nan 8.360 nan 0.000 0.450 88 A N 1.085 124.056 122.820 0.253 0.000 1.927 88 A HA -0.255 4.067 4.320 0.004 0.000 0.220 88 A C 2.019 179.777 177.584 0.289 0.000 1.185 88 A CA 1.582 53.831 52.037 0.354 0.000 0.639 88 A CB -0.999 18.334 19.000 0.556 0.000 0.820 88 A HN 0.389 nan 8.150 nan 0.000 0.451 89 F N 0.181 120.093 119.950 -0.065 0.000 2.091 89 F HA -0.228 4.302 4.527 0.004 0.000 0.299 89 F C 2.441 178.163 175.800 -0.130 0.000 1.103 89 F CA 2.283 60.027 58.000 -0.427 0.000 1.228 89 F CB -0.213 38.579 39.000 -0.347 0.000 0.984 89 F HN 0.152 nan 8.300 nan 0.000 0.477 90 R N -0.450 120.069 120.500 0.032 0.000 2.115 90 R HA -0.112 4.230 4.340 0.004 0.000 0.230 90 R C 2.370 178.636 176.300 -0.057 0.000 1.111 90 R CA 1.343 57.434 56.100 -0.015 0.000 0.976 90 R CB -0.478 29.844 30.300 0.036 0.000 0.870 90 R HN 0.425 nan 8.270 nan 0.000 0.445 91 V N -0.695 119.201 119.914 -0.030 0.000 2.488 91 V HA -0.120 4.002 4.120 0.004 0.000 0.246 91 V C 1.668 177.691 176.094 -0.119 0.000 1.046 91 V CA 1.443 63.698 62.300 -0.074 0.000 1.053 91 V CB -0.451 31.320 31.823 -0.087 0.000 0.679 91 V HN 0.143 nan 8.190 nan 0.000 0.458 92 F N 1.413 121.248 119.950 -0.192 0.000 2.102 92 F HA -0.004 4.522 4.527 -0.000 0.000 0.298 92 F C 1.671 177.305 175.800 -0.277 0.000 1.105 92 F CA 2.065 59.932 58.000 -0.221 0.000 1.239 92 F CB -0.398 38.428 39.000 -0.291 0.000 0.991 92 F HN 0.276 nan 8.300 nan 0.000 0.474 93 D N 0.712 120.964 120.400 -0.248 0.000 2.767 93 D HA -0.034 4.608 4.640 0.004 0.000 0.231 93 D C 1.489 177.720 176.300 -0.114 0.000 1.105 93 D CA 0.149 53.992 54.000 -0.262 0.000 1.024 93 D CB -0.204 40.307 40.800 -0.481 0.000 1.123 93 D HN 0.098 nan 8.370 nan 0.000 0.470 94 K N 0.877 121.239 120.400 -0.063 0.000 2.189 94 K HA -0.231 4.091 4.320 0.004 0.000 0.207 94 K C 0.693 177.271 176.600 -0.037 0.000 1.046 94 K CA 1.873 58.135 56.287 -0.041 0.000 0.928 94 K CB 0.120 32.601 32.500 -0.032 0.000 0.720 94 K HN 0.304 nan 8.250 nan 0.000 0.458 95 D N -1.073 119.310 120.400 -0.029 0.000 2.525 95 D HA 0.105 4.747 4.640 0.004 0.000 0.229 95 D C 0.373 176.669 176.300 -0.007 0.000 1.202 95 D CA 0.138 54.130 54.000 -0.014 0.000 0.828 95 D CB -0.240 40.560 40.800 -0.001 0.000 1.008 95 D HN 0.255 nan 8.370 nan 0.000 0.493 96 G N 2.284 111.073 108.800 -0.019 0.000 2.318 96 G HA2 -0.371 3.592 3.960 0.004 0.000 0.272 96 G HA3 -0.371 3.592 3.960 0.004 0.000 0.272 96 G C 0.766 175.666 174.900 0.000 0.000 0.845 96 G CA 0.854 45.947 45.100 -0.012 0.000 1.153 96 G HN 0.612 nan 8.290 nan 0.000 0.460 97 N N -0.363 118.343 118.700 0.010 0.000 2.184 97 N HA 0.299 5.041 4.740 0.004 0.000 0.206 97 N C 1.563 177.033 175.510 -0.066 0.000 1.151 97 N CA 0.817 53.885 53.050 0.030 0.000 0.878 97 N CB 0.212 38.759 38.487 0.099 0.000 1.014 97 N HN 1.330 nan 8.380 nan 0.000 0.512 98 G N -0.631 108.108 108.800 -0.102 0.000 2.213 98 G HA2 -0.231 3.732 3.960 0.004 0.000 0.236 98 G HA3 -0.231 3.732 3.960 0.004 0.000 0.236 98 G C -0.573 174.156 174.900 -0.285 0.000 0.991 98 G CA 0.189 45.139 45.100 -0.251 0.000 0.629 98 G HN 0.409 nan 8.290 nan 0.000 0.517 99 Y N -0.196 120.219 120.300 0.192 0.000 2.425 99 Y HA 0.681 5.233 4.550 0.003 0.000 0.344 99 Y C 0.533 176.439 175.900 0.009 0.000 0.969 99 Y CA -1.234 56.957 58.100 0.153 0.000 1.052 99 Y CB 1.646 40.163 38.460 0.096 0.000 1.215 99 Y HN 0.044 nan 8.280 nan 0.000 0.451 100 I N 3.677 124.339 120.570 0.154 0.000 2.291 100 I HA 0.182 4.354 4.170 0.004 0.000 0.292 100 I C 0.153 176.326 176.117 0.094 0.000 1.064 100 I CA -0.152 61.161 61.300 0.022 0.000 1.269 100 I CB 0.382 38.340 38.000 -0.069 0.000 1.418 100 I HN 0.647 nan 8.210 nan 0.000 0.485 101 S N 4.747 120.495 115.700 0.081 0.000 2.707 101 S HA 0.544 5.017 4.470 0.004 0.000 0.276 101 S C 1.258 175.898 174.600 0.065 0.000 1.179 101 S CA -0.206 58.033 58.200 0.065 0.000 0.992 101 S CB 1.798 65.027 63.200 0.049 0.000 1.030 101 S HN 0.617 nan 8.310 nan 0.000 0.554 102 A N 0.994 123.845 122.820 0.053 0.000 1.908 102 A HA 0.124 4.446 4.320 0.004 0.000 0.218 102 A C 2.381 180.003 177.584 0.064 0.000 1.181 102 A CA 1.929 54.000 52.037 0.057 0.000 0.627 102 A CB -1.761 17.263 19.000 0.040 0.000 0.818 102 A HN 1.351 nan 8.150 nan 0.000 0.445 103 A N -0.185 122.665 122.820 0.051 0.000 1.908 103 A HA -0.208 4.114 4.320 0.004 0.000 0.218 103 A C 1.945 179.571 177.584 0.070 0.000 1.181 103 A CA 1.778 53.843 52.037 0.047 0.000 0.627 103 A CB -0.536 18.477 19.000 0.021 0.000 0.818 103 A HN 0.661 nan 8.150 nan 0.000 0.445 104 E N -0.902 119.342 120.200 0.073 0.000 2.047 104 E HA -0.148 4.204 4.350 0.004 0.000 0.191 104 E C 1.975 178.674 176.600 0.166 0.000 0.987 104 E CA 1.168 57.627 56.400 0.098 0.000 0.799 104 E CB -0.261 29.481 29.700 0.070 0.000 0.752 104 E HN 0.491 nan 8.360 nan 0.000 0.449 105 L N 1.338 122.674 121.223 0.188 0.000 2.131 105 L HA -0.135 4.207 4.340 0.004 0.000 0.210 105 L C 2.319 179.301 176.870 0.187 0.000 1.092 105 L CA 1.601 56.601 54.840 0.266 0.000 0.759 105 L CB -0.206 41.979 42.059 0.210 0.000 0.903 105 L HN -0.071 nan 8.230 nan 0.000 0.435 106 R N -1.805 118.777 120.500 0.136 0.000 2.062 106 R HA -0.220 4.122 4.340 0.004 0.000 0.231 106 R C 2.417 178.783 176.300 0.109 0.000 1.136 106 R CA 1.543 57.705 56.100 0.104 0.000 0.948 106 R CB -0.424 29.926 30.300 0.084 0.000 0.845 106 R HN 0.523 nan 8.270 nan 0.000 0.430 107 H N 0.224 119.306 119.070 0.019 0.000 2.252 107 H HA -0.172 4.386 4.556 0.005 0.000 0.292 107 H C 1.931 177.240 175.328 -0.031 0.000 1.082 107 H CA 2.482 58.526 56.048 -0.007 0.000 1.229 107 H CB -0.573 29.180 29.762 -0.016 0.000 1.353 107 H HN 0.132 nan 8.280 nan 0.000 0.488 108 V N -0.333 119.569 119.914 -0.020 0.000 2.490 108 V HA -0.211 3.911 4.120 0.004 0.000 0.250 108 V C 2.225 178.225 176.094 -0.157 0.000 1.061 108 V CA 2.209 64.390 62.300 -0.199 0.000 1.064 108 V CB -0.586 31.031 31.823 -0.343 0.000 0.670 108 V HN 0.457 nan 8.190 nan 0.000 0.461 109 M N 1.320 120.901 119.600 -0.031 0.000 2.213 109 M HA -0.083 4.399 4.480 0.004 0.000 0.263 109 M C 2.310 178.587 176.300 -0.037 0.000 1.062 109 M CA 2.461 57.765 55.300 0.007 0.000 1.105 109 M CB -0.922 31.724 32.600 0.077 0.000 1.385 109 M HN 0.698 nan 8.290 nan 0.000 0.417 110 T N -1.640 112.872 114.554 -0.069 0.000 2.904 110 T HA -0.097 4.255 4.350 0.004 0.000 0.267 110 T C 1.495 176.122 174.700 -0.121 0.000 1.059 110 T CA 1.983 64.033 62.100 -0.083 0.000 1.137 110 T CB -0.550 68.279 68.868 -0.065 0.000 0.879 110 T HN 0.567 nan 8.240 nan 0.000 0.467 111 N N 0.250 118.837 118.700 -0.188 0.000 2.459 111 N HA 0.070 4.812 4.740 0.004 0.000 0.181 111 N C 0.985 176.426 175.510 -0.114 0.000 1.046 111 N CA 0.403 53.348 53.050 -0.175 0.000 0.904 111 N CB -0.091 38.257 38.487 -0.231 0.000 0.964 111 N HN 0.238 nan 8.380 nan 0.000 0.444 112 L N -0.572 120.594 121.223 -0.094 0.000 2.591 112 L HA 0.255 4.597 4.340 0.004 0.000 0.228 112 L C 1.361 178.210 176.870 -0.034 0.000 1.133 112 L CA 0.420 55.226 54.840 -0.057 0.000 0.880 112 L CB -0.412 41.624 42.059 -0.040 0.000 1.033 112 L HN 0.238 nan 8.230 nan 0.000 0.450 113 G N -0.962 107.814 108.800 -0.040 0.000 2.131 113 G HA2 -0.192 3.770 3.960 0.004 0.000 0.223 113 G HA3 -0.192 3.770 3.960 0.004 0.000 0.223 113 G C 0.163 175.054 174.900 -0.015 0.000 0.990 113 G CA -0.337 44.747 45.100 -0.027 0.000 0.671 113 G HN 0.259 nan 8.290 nan 0.000 0.521 114 E N 0.593 120.785 120.200 -0.012 0.000 2.185 114 E HA 0.326 4.678 4.350 0.004 0.000 0.261 114 E C -0.226 176.374 176.600 0.001 0.000 0.879 114 E CA -0.559 55.842 56.400 0.000 0.000 0.756 114 E CB 1.158 30.866 29.700 0.013 0.000 1.152 114 E HN 0.475 nan 8.360 nan 0.000 0.416 115 K N 2.961 123.363 120.400 0.002 0.000 2.266 115 K HA 0.347 4.669 4.320 0.004 0.000 0.274 115 K C -0.386 176.222 176.600 0.013 0.000 1.090 115 K CA -0.743 55.547 56.287 0.006 0.000 0.925 115 K CB 0.742 33.244 32.500 0.003 0.000 1.225 115 K HN 0.034 nan 8.250 nan 0.000 0.458 116 L N 2.454 123.689 121.223 0.020 0.000 2.322 116 L HA 0.271 4.613 4.340 0.004 0.000 0.279 116 L C 0.852 177.737 176.870 0.025 0.000 1.036 116 L CA -0.151 54.704 54.840 0.025 0.000 0.807 116 L CB 1.492 43.572 42.059 0.035 0.000 1.226 116 L HN 0.705 nan 8.230 nan 0.000 0.433 117 T N -1.798 112.769 114.554 0.022 0.000 2.788 117 T HA 0.104 4.456 4.350 0.004 0.000 0.287 117 T C 0.902 175.616 174.700 0.025 0.000 1.007 117 T CA -0.253 61.859 62.100 0.021 0.000 1.005 117 T CB 0.582 69.460 68.868 0.016 0.000 1.012 117 T HN 0.625 nan 8.240 nan 0.000 0.530 118 D N -0.445 119.969 120.400 0.023 0.000 2.182 118 D HA -0.175 4.467 4.640 0.004 0.000 0.201 118 D C 1.896 178.209 176.300 0.022 0.000 0.986 118 D CA 1.674 55.689 54.000 0.024 0.000 0.847 118 D CB -0.143 40.669 40.800 0.020 0.000 0.942 118 D HN 0.843 nan 8.370 nan 0.000 0.467 119 E N -0.012 120.199 120.200 0.018 0.000 2.072 119 E HA -0.174 4.178 4.350 0.004 0.000 0.190 119 E C 1.824 178.434 176.600 0.018 0.000 0.982 119 E CA 0.912 57.321 56.400 0.016 0.000 0.803 119 E CB -0.032 29.676 29.700 0.012 0.000 0.755 119 E HN 0.385 nan 8.360 nan 0.000 0.453 120 E N -0.062 120.149 120.200 0.020 0.000 2.150 120 E HA -0.121 4.231 4.350 0.004 0.000 0.193 120 E C 2.140 178.757 176.600 0.028 0.000 0.985 120 E CA 1.000 57.413 56.400 0.022 0.000 0.814 120 E CB 0.257 29.970 29.700 0.022 0.000 0.752 120 E HN 0.161 nan 8.360 nan 0.000 0.466 121 V N 1.645 121.579 119.914 0.034 0.000 2.453 121 V HA -0.195 3.927 4.120 0.004 0.000 0.247 121 V C 1.791 177.907 176.094 0.037 0.000 1.048 121 V CA 1.549 63.875 62.300 0.044 0.000 1.049 121 V CB -0.294 31.561 31.823 0.052 0.000 0.672 121 V HN 0.193 nan 8.190 nan 0.000 0.457 122 D N -0.097 120.321 120.400 0.029 0.000 2.123 122 D HA -0.218 4.424 4.640 0.004 0.000 0.196 122 D C 2.188 178.499 176.300 0.019 0.000 0.992 122 D CA 1.623 55.636 54.000 0.022 0.000 0.833 122 D CB -0.021 40.789 40.800 0.017 0.000 0.954 122 D HN 0.568 nan 8.370 nan 0.000 0.455 123 E N -0.276 119.934 120.200 0.017 0.000 2.110 123 E HA -0.151 4.202 4.350 0.004 0.000 0.193 123 E C 2.211 178.819 176.600 0.013 0.000 0.988 123 E CA 0.667 57.075 56.400 0.013 0.000 0.804 123 E CB 0.065 29.772 29.700 0.011 0.000 0.745 123 E HN 0.239 nan 8.360 nan 0.000 0.458 124 M N 0.287 119.898 119.600 0.019 0.000 2.077 124 M HA -0.177 4.305 4.480 0.004 0.000 0.261 124 M C 2.255 178.565 176.300 0.017 0.000 1.070 124 M CA 1.086 56.397 55.300 0.018 0.000 1.125 124 M CB -0.238 32.381 32.600 0.031 0.000 1.339 124 M HN 0.184 nan 8.290 nan 0.000 0.409 125 I N 0.315 120.901 120.570 0.026 0.000 2.069 125 I HA -0.322 3.850 4.170 0.004 0.000 0.237 125 I C 2.465 178.594 176.117 0.020 0.000 1.053 125 I CA 1.814 63.132 61.300 0.030 0.000 1.311 125 I CB -1.303 36.718 38.000 0.034 0.000 1.030 125 I HN 0.371 nan 8.210 nan 0.000 0.398 126 R N 0.467 120.976 120.500 0.014 0.000 2.143 126 R HA -0.294 4.048 4.340 0.004 0.000 0.239 126 R C 2.204 178.506 176.300 0.004 0.000 1.126 126 R CA 2.334 58.438 56.100 0.008 0.000 0.927 126 R CB -0.714 29.589 30.300 0.006 0.000 0.860 126 R HN 0.470 nan 8.270 nan 0.000 0.433 127 E N -0.066 120.134 120.200 0.001 0.000 2.147 127 E HA -0.235 4.117 4.350 0.004 0.000 0.199 127 E C 1.434 178.027 176.600 -0.011 0.000 1.005 127 E CA 1.741 58.137 56.400 -0.007 0.000 0.810 127 E CB -0.015 29.679 29.700 -0.010 0.000 0.736 127 E HN 0.469 nan 8.360 nan 0.000 0.460 128 A N 0.116 122.932 122.820 -0.007 0.000 2.252 128 A HA 0.102 4.424 4.320 0.004 0.000 0.213 128 A C 0.741 178.330 177.584 0.010 0.000 1.188 128 A CA -0.171 51.861 52.037 -0.009 0.000 0.863 128 A CB 0.081 19.073 19.000 -0.014 0.000 0.893 128 A HN 0.181 nan 8.150 nan 0.000 0.495 129 N N 1.014 119.724 118.700 0.017 0.000 2.402 129 N HA 0.305 5.048 4.740 0.004 0.000 0.252 129 N C 0.570 176.089 175.510 0.015 0.000 1.118 129 N CA 0.046 53.111 53.050 0.025 0.000 0.945 129 N CB 0.080 38.581 38.487 0.024 0.000 1.147 129 N HN 0.340 nan 8.380 nan 0.000 0.495 130 I N 1.317 121.898 120.570 0.018 0.000 2.368 130 I HA -0.085 4.087 4.170 0.004 0.000 0.238 130 I C 1.431 177.556 176.117 0.013 0.000 1.076 130 I CA 0.543 61.849 61.300 0.011 0.000 1.397 130 I CB -0.219 37.785 38.000 0.008 0.000 1.141 130 I HN 0.518 nan 8.210 nan 0.000 0.430 131 D N 1.642 122.055 120.400 0.021 0.000 2.392 131 D HA -0.060 4.582 4.640 0.004 0.000 0.228 131 D C 1.400 177.704 176.300 0.007 0.000 1.003 131 D CA 0.763 54.774 54.000 0.018 0.000 0.917 131 D CB -0.700 40.119 40.800 0.032 0.000 0.890 131 D HN 0.411 nan 8.370 nan 0.000 0.532 132 G N 1.814 110.616 108.800 0.004 0.000 2.356 132 G HA2 -0.311 3.651 3.960 0.004 0.000 0.296 132 G HA3 -0.311 3.651 3.960 0.004 0.000 0.296 132 G C 0.447 175.337 174.900 -0.016 0.000 1.022 132 G CA 0.622 45.720 45.100 -0.004 0.000 0.961 132 G HN 0.583 nan 8.290 nan 0.000 0.510 133 D N -1.066 119.318 120.400 -0.027 0.000 2.339 133 D HA 0.312 4.954 4.640 0.004 0.000 0.217 133 D C 1.797 178.061 176.300 -0.060 0.000 1.050 133 D CA 0.542 54.504 54.000 -0.064 0.000 0.856 133 D CB -0.514 40.214 40.800 -0.120 0.000 0.922 133 D HN 1.508 nan 8.370 nan 0.000 0.518 134 G N -0.070 108.713 108.800 -0.028 0.000 2.148 134 G HA2 -0.302 3.660 3.960 0.004 0.000 0.254 134 G HA3 -0.302 3.660 3.960 0.004 0.000 0.254 134 G C 0.028 174.924 174.900 -0.008 0.000 0.981 134 G CA 0.362 45.453 45.100 -0.015 0.000 0.670 134 G HN 0.533 nan 8.290 nan 0.000 0.528 135 Q N -1.462 118.334 119.800 -0.006 0.000 2.484 135 Q HA 0.701 5.043 4.340 0.004 0.000 0.285 135 Q C -0.804 175.266 176.000 0.116 0.000 1.097 135 Q CA -0.746 55.078 55.803 0.035 0.000 0.802 135 Q CB 3.239 31.944 28.738 -0.054 0.000 1.444 135 Q HN 0.595 nan 8.270 nan 0.000 0.429 136 V N 2.787 122.818 119.914 0.194 0.000 2.409 136 V HA 0.512 4.634 4.120 0.004 0.000 0.291 136 V C -1.027 175.315 176.094 0.413 0.000 1.020 136 V CA -0.294 62.154 62.300 0.247 0.000 0.848 136 V CB 1.090 33.032 31.823 0.199 0.000 0.990 136 V HN 0.910 nan 8.190 nan 0.000 0.430 137 N N 4.267 123.203 118.700 0.392 0.000 2.502 137 N HA 0.227 4.969 4.740 0.004 0.000 0.280 137 N C 0.750 176.382 175.510 0.204 0.000 1.223 137 N CA -0.620 52.663 53.050 0.388 0.000 0.966 137 N CB 0.902 39.589 38.487 0.334 0.000 1.203 137 N HN 0.580 nan 8.380 nan 0.000 0.565 138 Y N 0.011 120.082 120.300 -0.381 0.000 2.114 138 Y HA -0.289 4.263 4.550 0.004 0.000 0.282 138 Y C 2.458 178.248 175.900 -0.185 0.000 1.165 138 Y CA 2.288 59.931 58.100 -0.762 0.000 1.148 138 Y CB -0.414 37.470 38.460 -0.959 0.000 0.972 138 Y HN 0.850 nan 8.280 nan 0.000 0.504 139 E N -0.103 119.951 120.200 -0.243 0.000 2.038 139 E HA -0.276 4.076 4.350 0.004 0.000 0.195 139 E C 2.039 178.553 176.600 -0.143 0.000 1.000 139 E CA 2.060 58.344 56.400 -0.193 0.000 0.803 139 E CB -0.208 29.462 29.700 -0.051 0.000 0.750 139 E HN 0.691 nan 8.360 nan 0.000 0.448 140 E N -0.306 119.878 120.200 -0.027 0.000 2.077 140 E HA -0.188 4.164 4.350 0.004 0.000 0.193 140 E C 1.898 178.497 176.600 -0.000 0.000 0.989 140 E CA 1.068 57.471 56.400 0.006 0.000 0.800 140 E CB -0.294 29.447 29.700 0.069 0.000 0.746 140 E HN 0.313 nan 8.360 nan 0.000 0.452 141 F N 1.407 121.291 119.950 -0.111 0.000 2.069 141 F HA -0.273 4.256 4.527 0.003 0.000 0.298 141 F C 2.405 178.088 175.800 -0.197 0.000 1.113 141 F CA 1.720 59.660 58.000 -0.101 0.000 1.214 141 F CB -0.343 38.718 39.000 0.103 0.000 0.978 141 F HN -0.036 nan 8.300 nan 0.000 0.474 142 V N 0.679 120.433 119.914 -0.266 0.000 2.407 142 V HA -0.276 3.846 4.120 0.004 0.000 0.248 142 V C 1.909 177.857 176.094 -0.243 0.000 1.055 142 V CA 2.234 64.347 62.300 -0.312 0.000 1.049 142 V CB -0.839 30.745 31.823 -0.399 0.000 0.662 142 V HN 0.615 nan 8.190 nan 0.000 0.455 143 Q N -0.792 118.887 119.800 -0.201 0.000 2.224 143 Q HA -0.141 4.201 4.340 0.004 0.000 0.203 143 Q C 2.098 178.004 176.000 -0.158 0.000 0.970 143 Q CA 1.693 57.410 55.803 -0.144 0.000 0.865 143 Q CB -0.389 28.287 28.738 -0.103 0.000 0.922 143 Q HN 0.607 nan 8.270 nan 0.000 0.445 144 M N 0.043 119.512 119.600 -0.218 0.000 2.287 144 M HA 0.035 4.517 4.480 0.004 0.000 0.266 144 M C 1.777 177.905 176.300 -0.286 0.000 1.079 144 M CA 1.263 56.422 55.300 -0.234 0.000 1.146 144 M CB -0.059 32.398 32.600 -0.239 0.000 1.374 144 M HN 0.110 nan 8.290 nan 0.000 0.435 145 M N -0.700 118.658 119.600 -0.404 0.000 2.074 145 M HA -0.133 4.349 4.480 0.004 0.000 0.259 145 M C 2.284 178.474 176.300 -0.184 0.000 1.079 145 M CA 2.509 57.599 55.300 -0.349 0.000 1.119 145 M CB -0.939 31.405 32.600 -0.426 0.000 1.297 145 M HN 0.507 nan 8.290 nan 0.000 0.416 146 T N -1.296 113.166 114.554 -0.154 0.000 2.701 146 T HA 0.217 4.569 4.350 0.004 0.000 0.263 146 T C 0.881 175.531 174.700 -0.083 0.000 1.040 146 T CA 0.791 62.834 62.100 -0.094 0.000 1.147 146 T CB -0.560 68.260 68.868 -0.080 0.000 0.865 146 T HN 0.351 nan 8.240 nan 0.000 0.426 147 A N 0.000 122.764 122.820 -0.094 0.000 2.254 147 A HA 0.000 4.322 4.320 0.004 0.000 0.244 147 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 147 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486