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 4hhb_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 6.240 127.479 121.223 0.028 0.000 2.433 2 L HA 0.366 4.694 4.340 -0.020 0.000 0.284 2 L C 1.178 178.062 176.870 0.023 0.000 1.120 2 L CA 0.432 55.297 54.840 0.041 0.000 0.879 2 L CB 1.244 43.342 42.059 0.064 0.000 1.232 2 L HN 0.917 nan 8.230 nan 0.000 0.454 3 S N 4.317 120.027 115.700 0.017 0.000 2.592 3 S HA 0.133 4.591 4.470 -0.020 0.000 0.256 3 S C -1.655 172.950 174.600 0.008 0.000 1.369 3 S CA -0.881 57.324 58.200 0.009 0.000 0.984 3 S CB 0.420 63.623 63.200 0.005 0.000 0.919 3 S HN 0.382 nan 8.310 nan 0.000 0.576 4 P HA 0.043 nan 4.420 nan 0.000 0.217 4 P C 1.625 178.924 177.300 -0.001 0.000 1.151 4 P CA 1.788 64.889 63.100 0.001 0.000 0.828 4 P CB -0.406 31.294 31.700 -0.000 0.000 0.788 5 A N 0.422 123.241 122.820 -0.000 0.000 1.851 5 A HA -0.253 4.055 4.320 -0.020 0.000 0.216 5 A C 2.078 179.661 177.584 -0.001 0.000 1.195 5 A CA 2.214 54.250 52.037 -0.002 0.000 0.622 5 A CB -1.588 17.410 19.000 -0.003 0.000 0.831 5 A HN 0.092 nan 8.150 nan 0.000 0.444 6 D N 0.039 120.441 120.400 0.003 0.000 2.154 6 D HA -0.213 4.415 4.640 -0.020 0.000 0.190 6 D C 1.895 178.192 176.300 -0.006 0.000 1.003 6 D CA 1.831 55.836 54.000 0.009 0.000 0.849 6 D CB -0.398 40.417 40.800 0.026 0.000 0.942 6 D HN 0.562 nan 8.370 nan 0.000 0.446 7 K N 0.111 120.507 120.400 -0.007 0.000 2.052 7 K HA -0.172 4.136 4.320 -0.020 0.000 0.215 7 K C 2.241 178.817 176.600 -0.041 0.000 1.053 7 K CA 1.643 57.911 56.287 -0.031 0.000 0.934 7 K CB -0.723 31.768 32.500 -0.015 0.000 0.717 7 K HN 0.140 nan 8.250 nan 0.000 0.450 8 T N 1.688 116.231 114.554 -0.019 0.000 2.665 8 T HA -0.137 4.201 4.350 -0.020 0.000 0.268 8 T C 1.672 176.368 174.700 -0.007 0.000 1.035 8 T CA 1.696 63.789 62.100 -0.012 0.000 1.151 8 T CB -0.347 68.518 68.868 -0.004 0.000 0.862 8 T HN 0.224 nan 8.240 nan 0.000 0.438 9 N N 0.740 119.437 118.700 -0.006 0.000 2.104 9 N HA -0.071 4.658 4.740 -0.020 0.000 0.190 9 N C 1.916 177.431 175.510 0.008 0.000 1.024 9 N CA 0.787 53.840 53.050 0.006 0.000 0.853 9 N CB -0.786 37.705 38.487 0.006 0.000 1.008 9 N HN 0.217 nan 8.380 nan 0.000 0.424 10 V N 1.509 121.400 119.914 -0.038 0.000 2.379 10 V HA -0.151 3.957 4.120 -0.020 0.000 0.245 10 V C 2.036 178.105 176.094 -0.042 0.000 1.044 10 V CA 1.339 63.578 62.300 -0.102 0.000 1.036 10 V CB -0.331 31.286 31.823 -0.345 0.000 0.664 10 V HN 0.326 nan 8.190 nan 0.000 0.453 11 K N 0.706 121.076 120.400 -0.049 0.000 2.063 11 K HA -0.165 4.143 4.320 -0.020 0.000 0.208 11 K C 2.335 178.973 176.600 0.062 0.000 1.048 11 K CA 1.499 57.796 56.287 0.018 0.000 0.928 11 K CB -0.514 31.977 32.500 -0.016 0.000 0.713 11 K HN 0.457 nan 8.250 nan 0.000 0.442 12 A N 2.074 124.921 122.820 0.045 0.000 1.869 12 A HA -0.257 4.052 4.320 -0.020 0.000 0.218 12 A C 2.485 180.118 177.584 0.082 0.000 1.203 12 A CA 2.361 54.434 52.037 0.059 0.000 0.638 12 A CB -1.106 17.921 19.000 0.045 0.000 0.831 12 A HN 0.365 nan 8.150 nan 0.000 0.450 13 A N -1.832 121.058 122.820 0.116 0.000 1.849 13 A HA -0.261 4.048 4.320 -0.020 0.000 0.217 13 A C 2.214 179.905 177.584 0.178 0.000 1.202 13 A CA 1.639 53.772 52.037 0.160 0.000 0.629 13 A CB -1.143 17.976 19.000 0.198 0.000 0.834 13 A HN 0.849 nan 8.150 nan 0.000 0.447 14 W N 0.633 121.935 121.300 0.004 0.000 2.519 14 W HA -0.048 4.601 4.660 -0.020 0.000 0.266 14 W C 2.106 178.633 176.519 0.013 0.000 1.253 14 W CA 0.807 58.159 57.345 0.012 0.000 1.274 14 W CB -0.267 29.166 29.460 -0.045 0.000 1.114 14 W HN 0.466 nan 8.180 nan 0.000 0.596 15 G N 1.192 110.048 108.800 0.094 0.000 2.631 15 G HA2 -0.349 3.599 3.960 -0.020 0.000 0.219 15 G HA3 -0.349 3.599 3.960 -0.020 0.000 0.219 15 G C 1.624 176.508 174.900 -0.026 0.000 1.214 15 G CA 1.163 46.288 45.100 0.041 0.000 0.785 15 G HN 0.101 nan 8.290 nan 0.000 0.596 16 K N -0.234 120.154 120.400 -0.019 0.000 2.243 16 K HA 0.134 4.442 4.320 -0.020 0.000 0.201 16 K C 2.702 179.285 176.600 -0.029 0.000 1.051 16 K CA 0.399 56.690 56.287 0.007 0.000 0.970 16 K CB -0.086 32.437 32.500 0.038 0.000 0.755 16 K HN 0.278 nan 8.250 nan 0.000 0.465 17 V N 0.308 120.113 119.914 -0.181 0.000 2.221 17 V HA -0.126 3.982 4.120 -0.020 0.000 0.240 17 V C 1.632 177.563 176.094 -0.273 0.000 1.041 17 V CA 1.907 64.006 62.300 -0.335 0.000 0.991 17 V CB -0.945 30.374 31.823 -0.841 0.000 0.634 17 V HN 0.677 nan 8.190 nan 0.000 0.450 18 G N -0.465 108.116 108.800 -0.366 0.000 2.496 18 G HA2 -0.106 3.842 3.960 -0.020 0.000 0.243 18 G HA3 -0.106 3.842 3.960 -0.020 0.000 0.243 18 G C 0.695 175.398 174.900 -0.328 0.000 1.176 18 G CA 0.123 45.063 45.100 -0.266 0.000 0.940 18 G HN 1.308 nan 8.290 nan 0.000 0.573 19 A N -0.823 121.770 122.820 -0.378 0.000 2.251 19 A HA 0.382 4.690 4.320 -0.020 0.000 0.209 19 A C 1.518 178.693 177.584 -0.682 0.000 1.187 19 A CA 1.426 53.192 52.037 -0.452 0.000 0.823 19 A CB -0.404 18.341 19.000 -0.425 0.000 0.846 19 A HN 0.683 nan 8.150 nan 0.000 0.486 20 H N -0.583 118.205 119.070 -0.470 0.000 2.551 20 H HA 0.175 4.719 4.556 -0.020 0.000 0.266 20 H C 2.314 177.121 175.328 -0.869 0.000 0.977 20 H CA 0.644 56.249 56.048 -0.738 0.000 1.163 20 H CB -0.228 28.836 29.762 -1.164 0.000 1.381 20 H HN 0.543 nan 8.280 nan 0.000 0.581 21 A N 1.059 123.509 122.820 -0.617 0.000 1.971 21 A HA -0.223 4.085 4.320 -0.020 0.000 0.222 21 A C 2.797 180.279 177.584 -0.169 0.000 1.182 21 A CA 1.905 53.699 52.037 -0.406 0.000 0.649 21 A CB -1.185 17.628 19.000 -0.311 0.000 0.818 21 A HN 0.480 nan 8.150 nan 0.000 0.458 22 G N -1.046 107.670 108.800 -0.140 0.000 2.421 22 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.216 22 G HA3 -0.230 3.718 3.960 -0.020 0.000 0.216 22 G C 1.458 176.324 174.900 -0.057 0.000 1.171 22 G CA 1.095 46.157 45.100 -0.063 0.000 0.775 22 G HN 0.670 nan 8.290 nan 0.000 0.543 23 E N -0.354 119.793 120.200 -0.089 0.000 2.038 23 E HA -0.171 4.167 4.350 -0.020 0.000 0.195 23 E C 2.153 178.833 176.600 0.134 0.000 1.000 23 E CA 1.107 57.501 56.400 -0.011 0.000 0.803 23 E CB -0.323 29.364 29.700 -0.022 0.000 0.750 23 E HN 0.716 nan 8.360 nan 0.000 0.448 24 Y N -0.512 119.717 120.300 -0.119 0.000 2.114 24 Y HA -0.227 4.311 4.550 -0.020 0.000 0.282 24 Y C 2.541 178.422 175.900 -0.033 0.000 1.165 24 Y CA 0.229 58.245 58.100 -0.140 0.000 1.148 24 Y CB -0.521 37.808 38.460 -0.219 0.000 0.972 24 Y HN 0.247 nan 8.280 nan 0.000 0.504 25 G N -0.124 108.771 108.800 0.159 0.000 2.432 25 G HA2 -0.215 3.733 3.960 -0.020 0.000 0.219 25 G HA3 -0.215 3.733 3.960 -0.020 0.000 0.219 25 G C 1.825 176.769 174.900 0.074 0.000 1.135 25 G CA 0.876 46.046 45.100 0.116 0.000 0.767 25 G HN 0.471 nan 8.290 nan 0.000 0.550 26 A N 0.972 123.836 122.820 0.074 0.000 1.873 26 A HA -0.147 4.161 4.320 -0.020 0.000 0.218 26 A C 2.169 179.794 177.584 0.068 0.000 1.193 26 A CA 2.167 54.248 52.037 0.075 0.000 0.629 26 A CB -0.578 18.465 19.000 0.072 0.000 0.826 26 A HN 0.483 nan 8.150 nan 0.000 0.447 27 E N -0.440 119.815 120.200 0.092 0.000 2.106 27 E HA -0.041 4.297 4.350 -0.020 0.000 0.192 27 E C 2.094 178.715 176.600 0.035 0.000 0.984 27 E CA 0.890 57.344 56.400 0.090 0.000 0.806 27 E CB -0.263 29.506 29.700 0.115 0.000 0.750 27 E HN 0.536 nan 8.360 nan 0.000 0.458 28 A N 1.089 123.922 122.820 0.022 0.000 1.908 28 A HA -0.173 4.135 4.320 -0.020 0.000 0.218 28 A C 2.171 179.693 177.584 -0.103 0.000 1.181 28 A CA 1.199 53.221 52.037 -0.024 0.000 0.627 28 A CB -0.689 18.317 19.000 0.010 0.000 0.818 28 A HN 0.323 nan 8.150 nan 0.000 0.445 29 L N -0.884 120.260 121.223 -0.132 0.000 2.046 29 L HA -0.235 4.093 4.340 -0.020 0.000 0.208 29 L C 2.638 179.191 176.870 -0.529 0.000 1.077 29 L CA 1.872 56.461 54.840 -0.419 0.000 0.747 29 L CB -0.541 41.374 42.059 -0.239 0.000 0.896 29 L HN 0.610 nan 8.230 nan 0.000 0.432 30 E N 0.418 120.548 120.200 -0.117 0.000 2.033 30 E HA -0.292 4.046 4.350 -0.020 0.000 0.199 30 E C 2.367 178.973 176.600 0.010 0.000 1.011 30 E CA 1.626 58.063 56.400 0.062 0.000 0.815 30 E CB 0.013 29.800 29.700 0.146 0.000 0.755 30 E HN 0.320 nan 8.360 nan 0.000 0.451 31 R N -0.082 120.399 120.500 -0.032 0.000 2.083 31 R HA -0.185 4.143 4.340 -0.020 0.000 0.237 31 R C 2.622 178.912 176.300 -0.018 0.000 1.137 31 R CA 1.938 58.021 56.100 -0.029 0.000 0.951 31 R CB -0.428 29.848 30.300 -0.039 0.000 0.851 31 R HN 0.389 nan 8.270 nan 0.000 0.434 32 M N 0.160 119.732 119.600 -0.048 0.000 2.073 32 M HA -0.220 4.248 4.480 -0.020 0.000 0.258 32 M C 1.583 177.940 176.300 0.095 0.000 1.070 32 M CA 1.940 57.267 55.300 0.045 0.000 1.103 32 M CB -0.141 32.374 32.600 -0.141 0.000 1.321 32 M HN 0.034 nan 8.290 nan 0.000 0.405 33 F N 0.457 120.451 119.950 0.075 0.000 2.216 33 F HA -0.152 4.362 4.527 -0.020 0.000 0.300 33 F C 2.065 177.885 175.800 0.033 0.000 1.085 33 F CA 1.103 59.135 58.000 0.054 0.000 1.326 33 F CB -1.084 37.917 39.000 0.002 0.000 1.027 33 F HN 0.172 nan 8.300 nan 0.000 0.497 34 L N -1.293 120.026 121.223 0.159 0.000 2.095 34 L HA -0.109 4.219 4.340 -0.020 0.000 0.204 34 L C 2.370 179.202 176.870 -0.063 0.000 1.080 34 L CA 1.092 55.959 54.840 0.045 0.000 0.759 34 L CB -0.759 41.308 42.059 0.013 0.000 0.914 34 L HN -0.007 nan 8.230 nan 0.000 0.439 35 S N -0.868 114.722 115.700 -0.184 0.000 2.436 35 S HA 0.048 4.506 4.470 -0.020 0.000 0.228 35 S C 0.340 174.476 174.600 -0.775 0.000 1.014 35 S CA 0.813 58.703 58.200 -0.517 0.000 0.950 35 S CB 0.021 62.684 63.200 -0.895 0.000 0.784 35 S HN 0.202 nan 8.310 nan 0.000 0.504 36 F N 0.852 120.859 119.950 0.095 0.000 2.809 36 F HA 0.350 4.884 4.527 0.011 0.000 0.369 36 F C -2.273 173.611 175.800 0.141 0.000 1.225 36 F CA -1.959 56.101 58.000 0.100 0.000 1.201 36 F CB 1.586 40.642 39.000 0.095 0.000 1.527 36 F HN -0.074 nan 8.300 nan 0.000 0.565 37 P HA -0.158 nan 4.420 nan 0.000 0.225 37 P C 1.851 179.271 177.300 0.200 0.000 1.148 37 P CA 1.447 64.657 63.100 0.184 0.000 0.779 37 P CB -0.166 31.596 31.700 0.103 0.000 0.780 38 T N -1.892 112.788 114.554 0.210 0.000 2.759 38 T HA -0.200 4.138 4.350 -0.020 0.000 0.269 38 T C 1.777 176.620 174.700 0.238 0.000 1.042 38 T CA 2.398 64.608 62.100 0.183 0.000 1.140 38 T CB -1.918 67.038 68.868 0.147 0.000 0.864 38 T HN 0.256 nan 8.240 nan 0.000 0.455 39 T N -0.302 114.460 114.554 0.347 0.000 2.946 39 T HA -0.019 4.319 4.350 -0.020 0.000 0.271 39 T C 1.760 176.812 174.700 0.588 0.000 1.104 39 T CA 1.087 63.484 62.100 0.496 0.000 1.114 39 T CB -0.571 68.569 68.868 0.452 0.000 0.867 39 T HN 0.535 nan 8.240 nan 0.000 0.513 40 K N 1.176 121.812 120.400 0.394 0.000 2.439 40 K HA 0.006 4.315 4.320 -0.020 0.000 0.197 40 K C 2.470 179.158 176.600 0.147 0.000 1.041 40 K CA 1.260 57.671 56.287 0.207 0.000 0.970 40 K CB -0.225 32.291 32.500 0.027 0.000 0.773 40 K HN 0.669 nan 8.250 nan 0.000 0.479 41 T N -2.034 112.559 114.554 0.064 0.000 3.051 41 T HA -0.122 4.216 4.350 -0.020 0.000 0.269 41 T C 1.304 175.832 174.700 -0.288 0.000 1.127 41 T CA 0.828 62.827 62.100 -0.168 0.000 1.107 41 T CB -0.221 68.460 68.868 -0.311 0.000 0.898 41 T HN 0.188 nan 8.240 nan 0.000 0.517 42 Y N -0.121 120.181 120.300 0.003 0.000 2.458 42 Y HA 0.455 4.990 4.550 -0.026 0.000 0.256 42 Y C 0.206 175.780 175.900 -0.543 0.000 1.159 42 Y CA -1.043 56.904 58.100 -0.255 0.000 1.261 42 Y CB 0.422 38.622 38.460 -0.432 0.000 1.119 42 Y HN 0.226 nan 8.280 nan 0.000 0.524 43 F N 0.571 120.516 119.950 -0.008 0.000 2.577 43 F HA 0.364 4.876 4.527 -0.025 0.000 0.342 43 F C -2.188 173.512 175.800 -0.166 0.000 1.479 43 F CA -1.826 56.022 58.000 -0.253 0.000 1.110 43 F CB 0.933 39.565 39.000 -0.612 0.000 1.306 43 F HN -0.134 nan 8.300 nan 0.000 0.554 44 P HA -0.022 nan 4.420 nan 0.000 0.255 44 P C 0.889 178.281 177.300 0.154 0.000 1.248 44 P CA 0.741 63.893 63.100 0.088 0.000 0.807 44 P CB -0.121 31.615 31.700 0.059 0.000 1.150 45 H N -2.214 116.903 119.070 0.078 0.000 2.551 45 H HA 0.209 4.752 4.556 -0.021 0.000 0.266 45 H C 0.476 175.973 175.328 0.282 0.000 0.964 45 H CA -0.685 55.456 56.048 0.154 0.000 1.180 45 H CB -1.124 28.739 29.762 0.169 0.000 1.408 45 H HN 0.108 nan 8.280 nan 0.000 0.563 46 F N 1.381 121.151 119.950 -0.301 0.000 2.380 46 F HA 0.200 4.717 4.527 -0.016 0.000 0.321 46 F C 0.762 176.482 175.800 -0.134 0.000 1.103 46 F CA -1.158 56.704 58.000 -0.230 0.000 1.067 46 F CB 1.252 40.118 39.000 -0.223 0.000 1.265 46 F HN -0.010 nan 8.300 nan 0.000 0.517 47 D N 2.964 123.384 120.400 0.034 0.000 2.347 47 D HA 0.174 4.803 4.640 -0.020 0.000 0.235 47 D C -0.017 176.280 176.300 -0.004 0.000 1.149 47 D CA -0.034 53.967 54.000 0.002 0.000 0.850 47 D CB 0.918 41.697 40.800 -0.035 0.000 1.061 47 D HN 0.448 nan 8.370 nan 0.000 0.487 48 L N 3.337 124.538 121.223 -0.037 0.000 2.805 48 L HA 0.063 4.392 4.340 -0.020 0.000 0.237 48 L C 0.853 177.716 176.870 -0.010 0.000 1.252 48 L CA -0.293 54.499 54.840 -0.079 0.000 1.064 48 L CB -0.341 41.559 42.059 -0.265 0.000 1.361 48 L HN 0.263 nan 8.230 nan 0.000 0.474 49 S N -2.077 113.633 115.700 0.015 0.000 2.579 49 S HA 0.042 4.500 4.470 -0.020 0.000 0.275 49 S C 0.173 174.807 174.600 0.056 0.000 1.345 49 S CA -0.597 57.628 58.200 0.041 0.000 1.031 49 S CB 0.724 63.938 63.200 0.023 0.000 0.892 49 S HN 0.291 nan 8.310 nan 0.000 0.529 50 H N 0.810 119.896 119.070 0.028 0.000 2.964 50 H HA 0.268 4.812 4.556 -0.021 0.000 0.328 50 H C 1.531 176.876 175.328 0.029 0.000 1.030 50 H CA 1.446 57.515 56.048 0.035 0.000 1.445 50 H CB -0.077 29.701 29.762 0.026 0.000 1.449 50 H HN 1.159 nan 8.280 nan 0.000 0.581 51 G N 3.481 111.853 108.800 -0.713 0.000 2.157 51 G HA2 -0.311 3.637 3.960 -0.020 0.000 0.239 51 G HA3 -0.311 3.637 3.960 -0.020 0.000 0.239 51 G C 0.414 175.188 174.900 -0.210 0.000 0.982 51 G CA 0.414 45.221 45.100 -0.488 0.000 0.650 51 G HN 0.761 nan 8.290 nan 0.000 0.527 52 S N 0.686 116.304 115.700 -0.136 0.000 2.629 52 S HA 0.443 4.902 4.470 -0.020 0.000 0.302 52 S C 2.094 176.655 174.600 -0.066 0.000 1.244 52 S CA 0.824 58.982 58.200 -0.070 0.000 1.098 52 S CB 0.380 63.558 63.200 -0.036 0.000 0.858 52 S HN 1.794 nan 8.310 nan 0.000 0.502 53 A N 5.466 128.244 122.820 -0.071 0.000 1.929 53 A HA -0.289 4.019 4.320 -0.020 0.000 0.221 53 A C 2.105 179.642 177.584 -0.079 0.000 1.211 53 A CA 2.449 54.446 52.037 -0.066 0.000 0.657 53 A CB -0.969 17.996 19.000 -0.059 0.000 0.827 53 A HN 0.952 nan 8.150 nan 0.000 0.462 54 Q N -1.065 118.647 119.800 -0.146 0.000 2.096 54 Q HA -0.133 4.195 4.340 -0.020 0.000 0.204 54 Q C 2.190 178.135 176.000 -0.091 0.000 0.982 54 Q CA 1.777 57.380 55.803 -0.332 0.000 0.850 54 Q CB -0.364 27.939 28.738 -0.726 0.000 0.901 54 Q HN 0.545 nan 8.270 nan 0.000 0.422 55 V N 1.164 121.104 119.914 0.043 0.000 2.379 55 V HA -0.230 3.879 4.120 -0.020 0.000 0.245 55 V C 2.071 178.266 176.094 0.168 0.000 1.044 55 V CA 1.579 64.019 62.300 0.233 0.000 1.036 55 V CB -0.408 31.537 31.823 0.203 0.000 0.664 55 V HN 0.292 nan 8.190 nan 0.000 0.453 56 K N 0.245 120.688 120.400 0.072 0.000 2.103 56 K HA -0.152 4.156 4.320 -0.020 0.000 0.207 56 K C 2.198 178.836 176.600 0.063 0.000 1.048 56 K CA 1.571 57.889 56.287 0.052 0.000 0.930 56 K CB -0.606 31.900 32.500 0.010 0.000 0.716 56 K HN 0.573 nan 8.250 nan 0.000 0.444 57 G N 0.346 109.188 108.800 0.069 0.000 2.404 57 G HA2 -0.282 3.666 3.960 -0.020 0.000 0.215 57 G HA3 -0.282 3.666 3.960 -0.020 0.000 0.215 57 G C 1.346 176.337 174.900 0.151 0.000 1.174 57 G CA 1.001 46.148 45.100 0.080 0.000 0.780 57 G HN 0.331 nan 8.290 nan 0.000 0.537 58 H N 0.847 119.999 119.070 0.136 0.000 2.321 58 H HA -0.007 4.536 4.556 -0.022 0.000 0.300 58 H C 2.722 178.147 175.328 0.162 0.000 1.087 58 H CA 1.980 58.166 56.048 0.229 0.000 1.319 58 H CB -0.652 29.340 29.762 0.384 0.000 1.379 58 H HN 0.223 nan 8.280 nan 0.000 0.501 59 G N 0.304 109.155 108.800 0.084 0.000 2.450 59 G HA2 -0.338 3.610 3.960 -0.020 0.000 0.220 59 G HA3 -0.338 3.610 3.960 -0.020 0.000 0.220 59 G C 1.725 176.628 174.900 0.005 0.000 1.130 59 G CA 0.881 45.987 45.100 0.010 0.000 0.760 59 G HN 0.465 nan 8.290 nan 0.000 0.557 60 K N 0.471 120.885 120.400 0.023 0.000 2.063 60 K HA -0.104 4.204 4.320 -0.020 0.000 0.208 60 K C 2.459 179.077 176.600 0.029 0.000 1.048 60 K CA 1.454 57.756 56.287 0.025 0.000 0.928 60 K CB -0.162 32.351 32.500 0.022 0.000 0.713 60 K HN 0.230 nan 8.250 nan 0.000 0.442 61 K N 0.060 120.468 120.400 0.014 0.000 2.057 61 K HA -0.097 4.211 4.320 -0.020 0.000 0.207 61 K C 1.989 178.595 176.600 0.010 0.000 1.049 61 K CA 1.355 57.658 56.287 0.027 0.000 0.931 61 K CB -0.042 32.489 32.500 0.052 0.000 0.714 61 K HN -0.013 nan 8.250 nan 0.000 0.440 62 V N 1.532 121.392 119.914 -0.088 0.000 2.332 62 V HA -0.309 3.799 4.120 -0.020 0.000 0.248 62 V C 2.359 178.500 176.094 0.078 0.000 1.055 62 V CA 2.104 64.388 62.300 -0.026 0.000 1.038 62 V CB -0.755 31.007 31.823 -0.102 0.000 0.651 62 V HN 0.378 nan 8.190 nan 0.000 0.450 63 A N 0.057 122.942 122.820 0.109 0.000 1.858 63 A HA -0.264 4.044 4.320 -0.020 0.000 0.216 63 A C 2.001 179.741 177.584 0.259 0.000 1.190 63 A CA 2.191 54.377 52.037 0.249 0.000 0.617 63 A CB -0.704 18.420 19.000 0.207 0.000 0.827 63 A HN 0.537 nan 8.150 nan 0.000 0.443 64 D N -0.102 120.392 120.400 0.157 0.000 2.144 64 D HA 0.016 4.645 4.640 -0.020 0.000 0.200 64 D C 2.160 178.535 176.300 0.125 0.000 0.978 64 D CA 1.376 55.463 54.000 0.145 0.000 0.833 64 D CB -0.438 40.418 40.800 0.094 0.000 0.961 64 D HN 0.421 nan 8.370 nan 0.000 0.470 65 A N 0.403 123.279 122.820 0.094 0.000 1.972 65 A HA -0.118 4.190 4.320 -0.020 0.000 0.219 65 A C 2.282 179.888 177.584 0.037 0.000 1.169 65 A CA 0.874 52.949 52.037 0.064 0.000 0.635 65 A CB -0.656 18.377 19.000 0.055 0.000 0.810 65 A HN 0.216 nan 8.150 nan 0.000 0.446 66 L N -1.210 120.030 121.223 0.029 0.000 2.072 66 L HA -0.118 4.210 4.340 -0.020 0.000 0.205 66 L C 2.783 179.529 176.870 -0.206 0.000 1.079 66 L CA 1.618 56.386 54.840 -0.120 0.000 0.752 66 L CB -0.732 41.178 42.059 -0.248 0.000 0.906 66 L HN 0.307 nan 8.230 nan 0.000 0.436 67 T N -0.568 114.033 114.554 0.079 0.000 2.708 67 T HA -0.193 4.145 4.350 -0.020 0.000 0.266 67 T C 1.720 176.478 174.700 0.096 0.000 1.037 67 T CA 1.742 63.962 62.100 0.200 0.000 1.146 67 T CB -0.306 68.799 68.868 0.395 0.000 0.865 67 T HN 0.265 nan 8.240 nan 0.000 0.435 68 N N 1.461 120.233 118.700 0.119 0.000 2.149 68 N HA -0.074 4.654 4.740 -0.020 0.000 0.188 68 N C 1.881 177.498 175.510 0.177 0.000 1.019 68 N CA 1.620 54.767 53.050 0.162 0.000 0.857 68 N CB -0.506 38.043 38.487 0.102 0.000 0.997 68 N HN 0.369 nan 8.380 nan 0.000 0.426 69 A N 0.146 123.018 122.820 0.087 0.000 1.865 69 A HA -0.118 4.190 4.320 -0.020 0.000 0.217 69 A C 2.497 180.171 177.584 0.150 0.000 1.191 69 A CA 1.957 54.069 52.037 0.126 0.000 0.623 69 A CB -1.115 17.928 19.000 0.072 0.000 0.826 69 A HN 0.168 nan 8.150 nan 0.000 0.444 70 V N 0.005 119.921 119.914 0.004 0.000 2.282 70 V HA -0.315 3.793 4.120 -0.020 0.000 0.249 70 V C 3.068 179.128 176.094 -0.057 0.000 1.057 70 V CA 2.115 64.315 62.300 -0.167 0.000 1.032 70 V CB -1.473 30.115 31.823 -0.391 0.000 0.645 70 V HN 0.670 nan 8.190 nan 0.000 0.447 71 A N -0.139 122.663 122.820 -0.029 0.000 1.869 71 A HA -0.292 4.016 4.320 -0.020 0.000 0.218 71 A C 1.923 179.319 177.584 -0.314 0.000 1.203 71 A CA 2.287 54.218 52.037 -0.176 0.000 0.638 71 A CB -0.918 18.009 19.000 -0.121 0.000 0.831 71 A HN 0.769 nan 8.150 nan 0.000 0.450 72 H N -1.160 117.915 119.070 0.009 0.000 2.533 72 H HA 0.149 4.693 4.556 -0.020 0.000 0.271 72 H C 1.788 177.128 175.328 0.019 0.000 1.000 72 H CA 0.547 56.604 56.048 0.014 0.000 1.149 72 H CB -0.379 29.392 29.762 0.013 0.000 1.375 72 H HN 0.309 nan 8.280 nan 0.000 0.582 73 V N 1.534 121.505 119.914 0.096 0.000 2.546 73 V HA -0.244 3.865 4.120 -0.020 0.000 0.254 73 V C 1.303 177.448 176.094 0.085 0.000 1.076 73 V CA 1.962 64.325 62.300 0.105 0.000 1.087 73 V CB -0.136 31.723 31.823 0.060 0.000 0.674 73 V HN 0.367 nan 8.190 nan 0.000 0.470 74 D N -0.576 119.863 120.400 0.064 0.000 2.347 74 D HA 0.034 4.662 4.640 -0.020 0.000 0.213 74 D C 0.521 176.851 176.300 0.051 0.000 0.985 74 D CA 0.805 54.834 54.000 0.048 0.000 0.879 74 D CB 0.152 40.969 40.800 0.029 0.000 0.919 74 D HN 0.528 nan 8.370 nan 0.000 0.526 75 D N -0.401 120.047 120.400 0.080 0.000 2.823 75 D HA 0.163 4.791 4.640 -0.020 0.000 0.255 75 D C 0.952 177.295 176.300 0.071 0.000 1.257 75 D CA -0.120 53.915 54.000 0.060 0.000 0.803 75 D CB 0.211 41.059 40.800 0.079 0.000 1.384 75 D HN -0.212 nan 8.370 nan 0.000 0.541 76 M N 0.568 120.197 119.600 0.049 0.000 2.200 76 M HA 0.062 4.531 4.480 -0.020 0.000 0.265 76 M C -0.806 175.480 176.300 -0.023 0.000 1.066 76 M CA 1.014 56.323 55.300 0.015 0.000 1.127 76 M CB -0.946 31.657 32.600 0.004 0.000 1.379 76 M HN 0.166 nan 8.290 nan 0.000 0.420 77 P HA -0.194 nan 4.420 nan 0.000 0.217 77 P C 0.791 178.071 177.300 -0.034 0.000 1.151 77 P CA 1.547 64.627 63.100 -0.034 0.000 0.849 77 P CB -0.314 31.370 31.700 -0.027 0.000 0.787 78 N N -0.052 118.628 118.700 -0.033 0.000 2.023 78 N HA -0.248 4.480 4.740 -0.020 0.000 0.200 78 N C 1.738 177.204 175.510 -0.074 0.000 1.048 78 N CA 2.401 55.423 53.050 -0.048 0.000 0.872 78 N CB -1.114 37.357 38.487 -0.028 0.000 1.070 78 N HN 0.041 nan 8.380 nan 0.000 0.441 79 A N -0.145 122.598 122.820 -0.128 0.000 1.940 79 A HA -0.027 4.281 4.320 -0.020 0.000 0.219 79 A C 1.770 179.278 177.584 -0.127 0.000 1.176 79 A CA 1.127 53.032 52.037 -0.220 0.000 0.631 79 A CB -0.473 18.330 19.000 -0.327 0.000 0.814 79 A HN 0.402 nan 8.150 nan 0.000 0.446 80 L N -0.610 120.565 121.223 -0.079 0.000 2.791 80 L HA 0.148 4.476 4.340 -0.020 0.000 0.239 80 L C 1.988 178.846 176.870 -0.020 0.000 1.203 80 L CA 0.157 54.971 54.840 -0.045 0.000 1.002 80 L CB 0.079 42.106 42.059 -0.053 0.000 1.295 80 L HN 0.376 nan 8.230 nan 0.000 0.504 81 S N 0.977 116.664 115.700 -0.022 0.000 2.356 81 S HA -0.175 4.283 4.470 -0.020 0.000 0.223 81 S C 2.200 176.815 174.600 0.025 0.000 1.032 81 S CA 1.652 59.852 58.200 0.000 0.000 1.005 81 S CB 0.175 63.370 63.200 -0.008 0.000 0.867 81 S HN 0.554 nan 8.310 nan 0.000 0.449 82 A N 0.784 123.618 122.820 0.024 0.000 1.972 82 A HA 0.090 4.398 4.320 -0.020 0.000 0.219 82 A C 2.090 179.718 177.584 0.074 0.000 1.169 82 A CA 1.074 53.138 52.037 0.046 0.000 0.635 82 A CB -0.534 18.488 19.000 0.036 0.000 0.810 82 A HN 0.570 nan 8.150 nan 0.000 0.446 83 L N -0.245 121.035 121.223 0.094 0.000 2.509 83 L HA -0.036 4.292 4.340 -0.020 0.000 0.222 83 L C 2.333 179.340 176.870 0.228 0.000 1.123 83 L CA 0.674 55.627 54.840 0.189 0.000 0.856 83 L CB -0.089 42.058 42.059 0.146 0.000 0.985 83 L HN 0.376 nan 8.230 nan 0.000 0.456 84 S N -0.262 115.502 115.700 0.106 0.000 2.368 84 S HA -0.176 4.282 4.470 -0.020 0.000 0.225 84 S C 1.361 176.005 174.600 0.073 0.000 1.030 84 S CA 1.202 59.450 58.200 0.079 0.000 0.999 84 S CB -0.225 62.984 63.200 0.015 0.000 0.844 84 S HN 0.430 nan 8.310 nan 0.000 0.459 85 D N 1.372 121.813 120.400 0.067 0.000 2.149 85 D HA -0.059 4.569 4.640 -0.020 0.000 0.198 85 D C 1.835 178.160 176.300 0.040 0.000 0.990 85 D CA 0.505 54.548 54.000 0.072 0.000 0.839 85 D CB -0.445 40.428 40.800 0.122 0.000 0.948 85 D HN 0.193 nan 8.370 nan 0.000 0.460 86 L N 0.294 121.558 121.223 0.068 0.000 2.046 86 L HA -0.166 4.162 4.340 -0.020 0.000 0.208 86 L C 1.869 178.677 176.870 -0.103 0.000 1.077 86 L CA 1.958 56.799 54.840 0.002 0.000 0.747 86 L CB -0.554 41.501 42.059 -0.006 0.000 0.896 86 L HN 0.052 nan 8.230 nan 0.000 0.432 87 H N -1.274 117.794 119.070 -0.003 0.000 2.448 87 H HA 0.203 4.747 4.556 -0.019 0.000 0.292 87 H C 2.091 177.233 175.328 -0.310 0.000 1.035 87 H CA 0.950 57.014 56.048 0.027 0.000 1.349 87 H CB -0.246 29.679 29.762 0.272 0.000 1.425 87 H HN 0.439 nan 8.280 nan 0.000 0.539 88 A N 0.767 123.402 122.820 -0.308 0.000 1.845 88 A HA -0.207 4.101 4.320 -0.020 0.000 0.215 88 A C 1.677 178.834 177.584 -0.712 0.000 1.195 88 A CA 1.846 53.395 52.037 -0.812 0.000 0.616 88 A CB -0.516 18.035 19.000 -0.747 0.000 0.832 88 A HN 0.477 nan 8.150 nan 0.000 0.443 89 H N -1.317 117.650 119.070 -0.172 0.000 2.482 89 H HA 0.105 4.651 4.556 -0.017 0.000 0.286 89 H C 1.812 177.075 175.328 -0.108 0.000 1.017 89 H CA 1.504 57.481 56.048 -0.118 0.000 1.322 89 H CB 0.208 29.927 29.762 -0.070 0.000 1.426 89 H HN 0.632 nan 8.280 nan 0.000 0.546 90 K N 0.313 120.678 120.400 -0.060 0.000 2.506 90 K HA 0.134 4.442 4.320 -0.020 0.000 0.237 90 K C 1.941 178.482 176.600 -0.098 0.000 1.276 90 K CA -0.081 56.168 56.287 -0.063 0.000 0.753 90 K CB 0.175 32.645 32.500 -0.051 0.000 1.627 90 K HN -0.040 nan 8.250 nan 0.000 0.397 91 L N 1.023 122.158 121.223 -0.147 0.000 2.027 91 L HA 0.036 4.364 4.340 -0.020 0.000 0.206 91 L C 0.613 177.445 176.870 -0.063 0.000 1.074 91 L CA 1.082 55.841 54.840 -0.135 0.000 0.745 91 L CB -0.374 41.532 42.059 -0.256 0.000 0.898 91 L HN 0.397 nan 8.230 nan 0.000 0.433 92 R N -0.595 119.842 120.500 -0.106 0.000 3.423 92 R HA -0.124 4.205 4.340 -0.020 0.000 0.271 92 R C -0.717 175.638 176.300 0.092 0.000 1.093 92 R CA -0.204 55.831 56.100 -0.108 0.000 0.730 92 R CB -1.945 28.311 30.300 -0.075 0.000 1.190 92 R HN 0.096 nan 8.270 nan 0.000 0.437 93 V N 1.000 120.968 119.914 0.090 0.000 2.555 93 V HA 0.021 4.129 4.120 -0.020 0.000 0.286 93 V C 1.185 177.410 176.094 0.217 0.000 1.044 93 V CA -0.171 62.040 62.300 -0.149 0.000 1.026 93 V CB 1.289 32.956 31.823 -0.261 0.000 0.981 93 V HN 0.193 nan 8.190 nan 0.000 0.480 94 D N 6.176 126.686 120.400 0.184 0.000 2.488 94 D HA 0.038 4.667 4.640 -0.020 0.000 0.238 94 D C -1.651 174.778 176.300 0.216 0.000 1.138 94 D CA -1.098 53.051 54.000 0.249 0.000 0.873 94 D CB 1.863 42.807 40.800 0.240 0.000 1.183 94 D HN 0.294 nan 8.370 nan 0.000 0.458 95 P HA -0.132 nan 4.420 nan 0.000 0.226 95 P C 1.450 178.835 177.300 0.142 0.000 1.146 95 P CA 0.535 63.688 63.100 0.089 0.000 0.773 95 P CB 0.098 31.708 31.700 -0.149 0.000 0.772 96 V N -2.888 117.080 119.914 0.089 0.000 2.626 96 V HA -0.177 3.931 4.120 -0.020 0.000 0.252 96 V C 1.808 177.914 176.094 0.020 0.000 1.067 96 V CA 1.754 64.079 62.300 0.042 0.000 1.081 96 V CB -1.323 30.519 31.823 0.032 0.000 0.686 96 V HN 0.068 nan 8.190 nan 0.000 0.468 97 N N 0.601 119.311 118.700 0.017 0.000 2.309 97 N HA -0.059 4.669 4.740 -0.020 0.000 0.182 97 N C 1.634 177.032 175.510 -0.186 0.000 1.018 97 N CA 1.852 54.836 53.050 -0.109 0.000 0.876 97 N CB -0.448 37.936 38.487 -0.172 0.000 0.972 97 N HN 0.628 nan 8.380 nan 0.000 0.434 98 F N 2.336 122.226 119.950 -0.100 0.000 2.154 98 F HA -0.223 4.281 4.527 -0.039 0.000 0.301 98 F C 2.478 178.223 175.800 -0.091 0.000 1.087 98 F CA 1.233 59.169 58.000 -0.106 0.000 1.274 98 F CB -0.336 38.577 39.000 -0.144 0.000 1.009 98 F HN 0.135 nan 8.300 nan 0.000 0.485 99 K N 1.223 121.646 120.400 0.038 0.000 2.063 99 K HA -0.192 4.116 4.320 -0.020 0.000 0.208 99 K C 1.846 178.417 176.600 -0.050 0.000 1.048 99 K CA 1.974 58.251 56.287 -0.017 0.000 0.928 99 K CB -0.884 31.589 32.500 -0.045 0.000 0.713 99 K HN 0.324 nan 8.250 nan 0.000 0.442 100 L N 0.538 121.661 121.223 -0.166 0.000 1.989 100 L HA -0.170 4.158 4.340 -0.020 0.000 0.211 100 L C 2.719 179.542 176.870 -0.079 0.000 1.071 100 L CA 0.853 55.497 54.840 -0.326 0.000 0.749 100 L CB -0.735 40.995 42.059 -0.547 0.000 0.890 100 L HN 0.214 nan 8.230 nan 0.000 0.431 101 L N -0.731 120.450 121.223 -0.069 0.000 2.156 101 L HA -0.073 4.256 4.340 -0.020 0.000 0.208 101 L C 2.492 179.381 176.870 0.032 0.000 1.095 101 L CA 1.548 56.371 54.840 -0.029 0.000 0.770 101 L CB -0.472 41.538 42.059 -0.081 0.000 0.914 101 L HN 0.061 nan 8.230 nan 0.000 0.439 102 S N -1.255 114.476 115.700 0.052 0.000 2.368 102 S HA -0.217 4.241 4.470 -0.020 0.000 0.224 102 S C 1.947 176.632 174.600 0.143 0.000 1.029 102 S CA 1.162 59.416 58.200 0.090 0.000 0.988 102 S CB -0.587 62.665 63.200 0.086 0.000 0.838 102 S HN 0.691 nan 8.310 nan 0.000 0.462 103 H N 0.283 119.381 119.070 0.047 0.000 2.353 103 H HA -0.123 4.428 4.556 -0.008 0.000 0.300 103 H C 2.085 177.467 175.328 0.090 0.000 1.090 103 H CA 1.780 57.880 56.048 0.087 0.000 1.327 103 H CB -0.313 29.501 29.762 0.088 0.000 1.383 103 H HN 0.404 nan 8.280 nan 0.000 0.508 104 C N 0.598 119.885 119.300 -0.021 0.000 2.413 104 C HA -0.143 4.305 4.460 -0.020 0.000 0.276 104 C C 2.970 177.909 174.990 -0.084 0.000 1.248 104 C CA 0.746 59.719 59.018 -0.074 0.000 1.742 104 C CB -1.217 26.544 27.740 0.035 0.000 2.017 104 C HN 0.505 nan 8.230 nan 0.000 0.481 105 L N 0.367 121.584 121.223 -0.009 0.000 2.027 105 L HA -0.079 4.249 4.340 -0.020 0.000 0.206 105 L C 2.420 179.279 176.870 -0.018 0.000 1.074 105 L CA 1.622 56.478 54.840 0.027 0.000 0.745 105 L CB -0.570 41.557 42.059 0.114 0.000 0.898 105 L HN 0.303 nan 8.230 nan 0.000 0.433 106 L N -1.735 119.485 121.223 -0.005 0.000 1.997 106 L HA -0.325 4.003 4.340 -0.020 0.000 0.216 106 L C 2.452 179.128 176.870 -0.324 0.000 1.074 106 L CA 1.610 56.401 54.840 -0.082 0.000 0.763 106 L CB -0.981 41.139 42.059 0.102 0.000 0.890 106 L HN 0.116 nan 8.230 nan 0.000 0.434 107 V N -0.405 119.293 119.914 -0.361 0.000 2.250 107 V HA -0.387 3.721 4.120 -0.020 0.000 0.253 107 V C 2.516 178.395 176.094 -0.359 0.000 1.065 107 V CA 2.648 64.715 62.300 -0.389 0.000 1.039 107 V CB -0.982 30.614 31.823 -0.377 0.000 0.647 107 V HN 0.534 nan 8.190 nan 0.000 0.446 108 T N -0.131 114.269 114.554 -0.256 0.000 2.812 108 T HA -0.030 4.308 4.350 -0.020 0.000 0.264 108 T C 1.872 176.395 174.700 -0.295 0.000 1.042 108 T CA 1.328 63.313 62.100 -0.190 0.000 1.140 108 T CB -0.267 68.539 68.868 -0.103 0.000 0.870 108 T HN 0.267 nan 8.240 nan 0.000 0.445 109 L N 1.076 122.098 121.223 -0.335 0.000 1.963 109 L HA -0.239 4.089 4.340 -0.020 0.000 0.220 109 L C 3.086 179.632 176.870 -0.540 0.000 1.076 109 L CA 1.659 56.279 54.840 -0.367 0.000 0.772 109 L CB -0.926 41.044 42.059 -0.148 0.000 0.892 109 L HN 0.258 nan 8.230 nan 0.000 0.435 110 A N -0.016 122.184 122.820 -1.034 0.000 1.881 110 A HA -0.364 3.944 4.320 -0.020 0.000 0.219 110 A C 2.473 179.720 177.584 -0.561 0.000 1.215 110 A CA 2.769 54.096 52.037 -1.182 0.000 0.648 110 A CB -1.162 17.114 19.000 -1.206 0.000 0.832 110 A HN 0.513 nan 8.150 nan 0.000 0.455 111 A N -1.843 120.691 122.820 -0.476 0.000 1.933 111 A HA -0.155 4.153 4.320 -0.020 0.000 0.218 111 A C 1.953 179.206 177.584 -0.552 0.000 1.175 111 A CA 2.068 53.823 52.037 -0.470 0.000 0.628 111 A CB -0.716 17.993 19.000 -0.486 0.000 0.814 111 A HN 0.777 nan 8.150 nan 0.000 0.444 112 H N -1.772 117.065 119.070 -0.388 0.000 2.516 112 H HA 0.364 4.907 4.556 -0.021 0.000 0.284 112 H C 0.193 175.390 175.328 -0.218 0.000 0.999 112 H CA 0.358 56.193 56.048 -0.354 0.000 1.303 112 H CB 0.292 29.644 29.762 -0.683 0.000 1.452 112 H HN 0.259 nan 8.280 nan 0.000 0.530 113 L N 3.587 124.785 121.223 -0.041 0.000 2.589 113 L HA 0.194 4.522 4.340 -0.020 0.000 0.244 113 L C -1.578 175.314 176.870 0.037 0.000 1.159 113 L CA -1.088 53.762 54.840 0.018 0.000 1.074 113 L CB 1.026 43.117 42.059 0.054 0.000 1.391 113 L HN 0.194 nan 8.230 nan 0.000 0.423 114 P HA -0.105 nan 4.420 nan 0.000 0.220 114 P C 1.090 178.426 177.300 0.060 0.000 1.152 114 P CA 0.961 64.069 63.100 0.012 0.000 0.812 114 P CB 0.789 32.470 31.700 -0.031 0.000 0.792 115 A N 0.607 123.461 122.820 0.057 0.000 1.943 115 A HA 0.003 4.311 4.320 -0.020 0.000 0.213 115 A C 2.014 179.643 177.584 0.076 0.000 1.181 115 A CA 0.854 52.926 52.037 0.059 0.000 0.653 115 A CB -0.417 18.606 19.000 0.038 0.000 0.833 115 A HN 0.072 nan 8.150 nan 0.000 0.451 116 E N -1.330 118.932 120.200 0.105 0.000 2.460 116 E HA 0.100 4.438 4.350 -0.020 0.000 0.200 116 E C -0.269 176.427 176.600 0.159 0.000 1.011 116 E CA -0.213 56.252 56.400 0.108 0.000 0.912 116 E CB -0.090 29.689 29.700 0.132 0.000 0.953 116 E HN 0.483 nan 8.360 nan 0.000 0.494 117 F N 3.322 123.281 119.950 0.014 0.000 2.668 117 F HA 0.078 4.590 4.527 -0.024 0.000 0.365 117 F C 0.362 176.188 175.800 0.044 0.000 1.165 117 F CA 0.247 58.257 58.000 0.016 0.000 1.344 117 F CB -0.494 38.487 39.000 -0.032 0.000 1.658 117 F HN -0.297 nan 8.300 nan 0.000 0.620 118 T N 2.448 116.934 114.554 -0.114 0.000 2.770 118 T HA 0.130 4.469 4.350 -0.020 0.000 0.281 118 T C -1.135 173.462 174.700 -0.172 0.000 0.981 118 T CA -1.028 61.017 62.100 -0.092 0.000 0.955 118 T CB 1.084 69.922 68.868 -0.050 0.000 1.060 118 T HN 0.046 nan 8.240 nan 0.000 0.531 119 P HA -0.179 nan 4.420 nan 0.000 0.213 119 P C 1.328 178.555 177.300 -0.121 0.000 1.176 119 P CA 1.636 64.678 63.100 -0.098 0.000 0.919 119 P CB -0.189 31.474 31.700 -0.063 0.000 0.791 120 A N -0.927 121.841 122.820 -0.088 0.000 1.933 120 A HA -0.155 4.153 4.320 -0.020 0.000 0.218 120 A C 2.373 179.915 177.584 -0.069 0.000 1.175 120 A CA 1.854 53.850 52.037 -0.070 0.000 0.628 120 A CB -1.721 17.253 19.000 -0.043 0.000 0.814 120 A HN 0.054 nan 8.150 nan 0.000 0.444 121 V N -0.393 119.465 119.914 -0.093 0.000 2.295 121 V HA -0.335 3.773 4.120 -0.020 0.000 0.246 121 V C 2.427 178.454 176.094 -0.112 0.000 1.049 121 V CA 2.366 64.614 62.300 -0.086 0.000 1.024 121 V CB -1.123 30.665 31.823 -0.059 0.000 0.648 121 V HN 0.872 nan 8.190 nan 0.000 0.447 122 H N 0.195 118.972 119.070 -0.488 0.000 2.319 122 H HA -0.219 4.324 4.556 -0.023 0.000 0.297 122 H C 2.221 177.457 175.328 -0.154 0.000 1.097 122 H CA 1.614 57.337 56.048 -0.542 0.000 1.285 122 H CB 0.063 29.332 29.762 -0.820 0.000 1.368 122 H HN 0.424 nan 8.280 nan 0.000 0.495 123 A N -0.088 122.702 122.820 -0.049 0.000 1.930 123 A HA -0.116 4.192 4.320 -0.020 0.000 0.217 123 A C 2.570 180.175 177.584 0.035 0.000 1.175 123 A CA 1.560 53.567 52.037 -0.050 0.000 0.627 123 A CB -0.533 18.410 19.000 -0.095 0.000 0.815 123 A HN 0.483 nan 8.150 nan 0.000 0.443 124 S N -0.246 115.477 115.700 0.038 0.000 2.387 124 S HA 0.006 4.465 4.470 -0.020 0.000 0.226 124 S C 1.771 176.458 174.600 0.146 0.000 1.026 124 S CA 1.030 59.272 58.200 0.068 0.000 0.972 124 S CB -0.367 62.856 63.200 0.038 0.000 0.814 124 S HN 0.492 nan 8.310 nan 0.000 0.477 125 L N 1.225 122.551 121.223 0.172 0.000 2.131 125 L HA -0.158 4.170 4.340 -0.020 0.000 0.210 125 L C 2.310 179.365 176.870 0.309 0.000 1.092 125 L CA 1.230 56.239 54.840 0.281 0.000 0.759 125 L CB -0.409 41.846 42.059 0.326 0.000 0.903 125 L HN 0.244 nan 8.230 nan 0.000 0.435 126 D N 0.042 120.598 120.400 0.260 0.000 2.117 126 D HA -0.163 4.465 4.640 -0.020 0.000 0.198 126 D C 2.178 178.563 176.300 0.140 0.000 0.982 126 D CA 1.293 55.420 54.000 0.213 0.000 0.828 126 D CB 0.202 41.131 40.800 0.214 0.000 0.967 126 D HN 0.091 nan 8.370 nan 0.000 0.464 127 K N -0.892 119.579 120.400 0.119 0.000 2.062 127 K HA -0.082 4.226 4.320 -0.020 0.000 0.205 127 K C 2.054 178.711 176.600 0.096 0.000 1.051 127 K CA 0.767 57.100 56.287 0.077 0.000 0.941 127 K CB -0.264 32.277 32.500 0.068 0.000 0.719 127 K HN 0.188 nan 8.250 nan 0.000 0.440 128 F N 1.653 121.613 119.950 0.016 0.000 2.163 128 F HA -0.076 4.442 4.527 -0.015 0.000 0.297 128 F C 1.620 177.410 175.800 -0.017 0.000 1.094 128 F CA 1.121 59.117 58.000 -0.008 0.000 1.290 128 F CB -0.170 38.822 39.000 -0.014 0.000 1.017 128 F HN -0.135 nan 8.300 nan 0.000 0.483 129 L N 0.116 121.304 121.223 -0.059 0.000 2.201 129 L HA -0.123 4.205 4.340 -0.020 0.000 0.212 129 L C 2.800 179.572 176.870 -0.163 0.000 1.105 129 L CA 0.853 55.579 54.840 -0.190 0.000 0.775 129 L CB -1.150 40.916 42.059 0.012 0.000 0.913 129 L HN 0.293 nan 8.230 nan 0.000 0.440 130 A N -0.396 122.369 122.820 -0.091 0.000 1.865 130 A HA -0.220 4.088 4.320 -0.020 0.000 0.217 130 A C 2.499 179.995 177.584 -0.148 0.000 1.191 130 A CA 2.333 54.316 52.037 -0.089 0.000 0.623 130 A CB -0.665 18.306 19.000 -0.048 0.000 0.826 130 A HN 0.362 nan 8.150 nan 0.000 0.444 131 S N -0.777 114.824 115.700 -0.165 0.000 2.428 131 S HA -0.041 4.418 4.470 -0.020 0.000 0.230 131 S C 1.835 176.274 174.600 -0.268 0.000 1.014 131 S CA 0.987 59.083 58.200 -0.172 0.000 0.957 131 S CB -0.264 62.858 63.200 -0.130 0.000 0.784 131 S HN 0.321 nan 8.310 nan 0.000 0.499 132 V N 1.721 121.395 119.914 -0.399 0.000 2.261 132 V HA -0.191 3.917 4.120 -0.020 0.000 0.246 132 V C 2.434 178.355 176.094 -0.289 0.000 1.047 132 V CA 1.976 64.044 62.300 -0.386 0.000 1.015 132 V CB -0.975 30.547 31.823 -0.502 0.000 0.642 132 V HN 0.432 nan 8.190 nan 0.000 0.446 133 S N -0.363 115.183 115.700 -0.256 0.000 2.359 133 S HA -0.269 4.189 4.470 -0.020 0.000 0.223 133 S C 2.065 176.424 174.600 -0.402 0.000 1.039 133 S CA 2.224 60.245 58.200 -0.298 0.000 1.042 133 S CB -0.579 62.517 63.200 -0.173 0.000 0.915 133 S HN 0.690 nan 8.310 nan 0.000 0.439 134 T N 1.945 116.320 114.554 -0.299 0.000 2.720 134 T HA -0.068 4.270 4.350 -0.020 0.000 0.268 134 T C 1.905 176.452 174.700 -0.255 0.000 1.037 134 T CA 1.220 63.161 62.100 -0.265 0.000 1.144 134 T CB -0.400 68.362 68.868 -0.176 0.000 0.864 134 T HN 0.171 nan 8.240 nan 0.000 0.444 135 V N 1.594 121.369 119.914 -0.232 0.000 2.237 135 V HA -0.108 4.001 4.120 -0.020 0.000 0.245 135 V C 2.497 178.457 176.094 -0.223 0.000 1.046 135 V CA 1.494 63.685 62.300 -0.181 0.000 1.007 135 V CB -0.672 31.063 31.823 -0.146 0.000 0.638 135 V HN 0.454 nan 8.190 nan 0.000 0.445 136 L N 0.749 121.782 121.223 -0.317 0.000 2.263 136 L HA -0.168 4.160 4.340 -0.020 0.000 0.216 136 L C 2.264 178.910 176.870 -0.372 0.000 1.111 136 L CA 2.041 56.676 54.840 -0.341 0.000 0.773 136 L CB -0.896 40.876 42.059 -0.479 0.000 0.906 136 L HN 0.655 nan 8.230 nan 0.000 0.439 137 T N -7.273 106.965 114.554 -0.528 0.000 3.054 137 T HA 0.075 4.413 4.350 -0.020 0.000 0.255 137 T C 1.733 176.267 174.700 -0.277 0.000 1.035 137 T CA 0.259 61.921 62.100 -0.730 0.000 0.941 137 T CB 0.617 68.903 68.868 -0.969 0.000 1.026 137 T HN -0.026 nan 8.240 nan 0.000 0.533 138 S N 1.628 117.225 115.700 -0.172 0.000 2.419 138 S HA -0.011 4.447 4.470 -0.020 0.000 0.235 138 S C 1.642 176.246 174.600 0.007 0.000 1.019 138 S CA 1.078 59.227 58.200 -0.085 0.000 0.982 138 S CB -0.203 62.961 63.200 -0.060 0.000 0.789 138 S HN 0.553 nan 8.310 nan 0.000 0.490 139 K N -0.833 119.607 120.400 0.067 0.000 2.399 139 K HA 0.212 4.520 4.320 -0.020 0.000 0.204 139 K C 0.709 177.367 176.600 0.096 0.000 1.023 139 K CA -0.175 56.157 56.287 0.075 0.000 1.127 139 K CB 0.170 32.698 32.500 0.048 0.000 0.856 139 K HN 0.431 nan 8.250 nan 0.000 0.514 140 Y N 1.661 121.905 120.300 -0.094 0.000 2.274 140 Y HA -0.223 4.322 4.550 -0.009 0.000 0.290 140 Y C 1.240 177.131 175.900 -0.015 0.000 1.145 140 Y CA 0.775 58.828 58.100 -0.078 0.000 1.203 140 Y CB 0.315 38.733 38.460 -0.070 0.000 0.984 140 Y HN 0.127 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.584 120.500 0.141 0.000 2.786 141 R HA 0.000 4.328 4.340 -0.020 0.000 0.208 141 R CA 0.000 56.156 56.100 0.094 0.000 0.921 141 R CB 0.000 30.351 30.300 0.084 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535