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 3ic2_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 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 2 L N 3.773 125.007 121.223 0.018 0.000 2.350 2 L HA 0.720 5.060 4.340 -0.000 0.000 0.275 2 L C 0.899 177.779 176.870 0.016 0.000 1.099 2 L CA 0.704 55.563 54.840 0.031 0.000 0.808 2 L CB 1.853 43.948 42.059 0.060 0.000 1.149 2 L HN 0.977 nan 8.230 nan 0.000 0.442 3 S N 2.807 118.514 115.700 0.011 0.000 2.652 3 S HA 0.476 4.946 4.470 -0.000 0.000 0.270 3 S C -1.957 172.644 174.600 0.002 0.000 1.243 3 S CA -1.087 57.115 58.200 0.003 0.000 0.999 3 S CB 0.991 64.191 63.200 -0.000 0.000 0.973 3 S HN 0.484 nan 8.310 nan 0.000 0.544 4 P HA -0.043 nan 4.420 nan 0.000 0.216 4 P C 1.499 178.795 177.300 -0.007 0.000 1.150 4 P CA 1.894 64.991 63.100 -0.004 0.000 0.837 4 P CB -0.205 31.492 31.700 -0.005 0.000 0.786 5 A N -0.330 122.486 122.820 -0.007 0.000 1.898 5 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 5 A C 2.042 179.620 177.584 -0.011 0.000 1.181 5 A CA 1.870 53.902 52.037 -0.009 0.000 0.620 5 A CB -1.384 17.610 19.000 -0.009 0.000 0.819 5 A HN 0.074 nan 8.150 nan 0.000 0.442 6 D N 0.079 120.475 120.400 -0.006 0.000 2.106 6 D HA -0.172 4.468 4.640 -0.000 0.000 0.191 6 D C 1.924 178.213 176.300 -0.018 0.000 0.997 6 D CA 1.666 55.666 54.000 -0.002 0.000 0.834 6 D CB -0.301 40.509 40.800 0.018 0.000 0.956 6 D HN 0.502 nan 8.370 nan 0.000 0.448 7 K N -0.085 120.304 120.400 -0.018 0.000 2.063 7 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 7 K C 2.229 178.798 176.600 -0.051 0.000 1.048 7 K CA 1.416 57.678 56.287 -0.040 0.000 0.928 7 K CB -0.267 32.221 32.500 -0.021 0.000 0.713 7 K HN 0.067 nan 8.250 nan 0.000 0.442 8 T N 1.350 115.887 114.554 -0.030 0.000 2.746 8 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 8 T C 1.563 176.250 174.700 -0.022 0.000 1.039 8 T CA 1.353 63.440 62.100 -0.022 0.000 1.142 8 T CB -0.240 68.620 68.868 -0.013 0.000 0.866 8 T HN 0.207 nan 8.240 nan 0.000 0.444 9 N N 0.961 119.647 118.700 -0.023 0.000 2.084 9 N HA -0.054 4.686 4.740 -0.000 0.000 0.190 9 N C 2.018 177.515 175.510 -0.022 0.000 1.030 9 N CA 0.770 53.811 53.050 -0.015 0.000 0.849 9 N CB -0.873 37.605 38.487 -0.015 0.000 1.012 9 N HN 0.190 nan 8.380 nan 0.000 0.423 10 V N 1.755 121.622 119.914 -0.078 0.000 2.332 10 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 10 V C 2.227 178.250 176.094 -0.119 0.000 1.055 10 V CA 1.567 63.760 62.300 -0.178 0.000 1.038 10 V CB -0.382 31.169 31.823 -0.453 0.000 0.651 10 V HN 0.322 nan 8.190 nan 0.000 0.450 11 K N -0.044 120.302 120.400 -0.091 0.000 2.057 11 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 11 K C 2.348 178.980 176.600 0.053 0.000 1.050 11 K CA 1.400 57.678 56.287 -0.015 0.000 0.935 11 K CB -0.424 32.061 32.500 -0.025 0.000 0.715 11 K HN 0.470 nan 8.250 nan 0.000 0.439 12 A N 1.651 124.492 122.820 0.034 0.000 1.851 12 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 12 A C 2.404 180.035 177.584 0.079 0.000 1.195 12 A CA 2.102 54.167 52.037 0.045 0.000 0.622 12 A CB -0.902 18.115 19.000 0.028 0.000 0.831 12 A HN 0.346 nan 8.150 nan 0.000 0.444 13 A N -2.035 120.846 122.820 0.102 0.000 1.933 13 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 13 A C 2.132 179.847 177.584 0.218 0.000 1.175 13 A CA 1.276 53.404 52.037 0.151 0.000 0.628 13 A CB -0.829 18.273 19.000 0.170 0.000 0.814 13 A HN 0.838 nan 8.150 nan 0.000 0.444 14 W N 0.583 121.883 121.300 0.001 0.000 2.467 14 W HA -0.081 4.579 4.660 -0.000 0.000 0.275 14 W C 2.029 178.558 176.519 0.017 0.000 1.239 14 W CA 0.997 58.349 57.345 0.012 0.000 1.266 14 W CB -0.115 29.316 29.460 -0.049 0.000 1.112 14 W HN 0.421 nan 8.180 nan 0.000 0.576 15 G N 1.031 109.899 108.800 0.115 0.000 2.421 15 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 15 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 15 G C 1.434 176.317 174.900 -0.028 0.000 1.171 15 G CA 1.092 46.205 45.100 0.023 0.000 0.775 15 G HN 0.109 nan 8.290 nan 0.000 0.543 16 K N 0.068 120.475 120.400 0.012 0.000 2.044 16 K HA -0.043 4.276 4.320 -0.000 0.000 0.210 16 K C 2.594 179.184 176.600 -0.018 0.000 1.049 16 K CA 1.010 57.307 56.287 0.018 0.000 0.927 16 K CB -0.766 31.772 32.500 0.062 0.000 0.713 16 K HN 0.157 nan 8.250 nan 0.000 0.443 17 V N 0.265 120.134 119.914 -0.075 0.000 2.380 17 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 17 V C 1.703 177.632 176.094 -0.275 0.000 1.063 17 V CA 1.734 63.928 62.300 -0.177 0.000 1.055 17 V CB -1.467 30.063 31.823 -0.487 0.000 0.657 17 V HN 0.683 nan 8.190 nan 0.000 0.455 18 G N 0.113 108.731 108.800 -0.303 0.000 2.661 18 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.327 18 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.327 18 G C 1.134 175.832 174.900 -0.337 0.000 1.320 18 G CA 0.900 45.843 45.100 -0.262 0.000 0.997 18 G HN 1.188 nan 8.290 nan 0.000 0.543 19 A N -1.367 121.257 122.820 -0.328 0.000 2.178 19 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 19 A C 1.754 179.026 177.584 -0.519 0.000 1.157 19 A CA 2.024 53.829 52.037 -0.386 0.000 0.689 19 A CB -0.504 18.269 19.000 -0.378 0.000 0.787 19 A HN 0.707 nan 8.150 nan 0.000 0.465 20 H N -0.805 117.972 119.070 -0.488 0.000 2.533 20 H HA 0.286 4.842 4.556 -0.000 0.000 0.271 20 H C 2.176 176.914 175.328 -0.983 0.000 1.000 20 H CA 0.564 56.139 56.048 -0.789 0.000 1.149 20 H CB -0.151 28.953 29.762 -1.098 0.000 1.375 20 H HN 0.569 nan 8.280 nan 0.000 0.582 21 A N 0.872 123.348 122.820 -0.574 0.000 1.883 21 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 21 A C 2.779 180.267 177.584 -0.160 0.000 1.186 21 A CA 1.686 53.463 52.037 -0.434 0.000 0.624 21 A CB -1.088 17.681 19.000 -0.385 0.000 0.822 21 A HN 0.454 nan 8.150 nan 0.000 0.444 22 G N -0.501 108.222 108.800 -0.129 0.000 2.418 22 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 22 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 22 G C 1.405 176.299 174.900 -0.012 0.000 1.158 22 G CA 1.072 46.155 45.100 -0.029 0.000 0.771 22 G HN 0.679 nan 8.290 nan 0.000 0.545 23 E N -0.297 119.850 120.200 -0.088 0.000 2.051 23 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 23 E C 2.299 178.972 176.600 0.123 0.000 0.991 23 E CA 1.129 57.521 56.400 -0.013 0.000 0.799 23 E CB -0.276 29.382 29.700 -0.070 0.000 0.748 23 E HN 0.469 nan 8.360 nan 0.000 0.449 24 Y N 0.587 120.843 120.300 -0.073 0.000 2.207 24 Y HA -0.106 4.443 4.550 -0.000 0.000 0.287 24 Y C 2.568 178.488 175.900 0.032 0.000 1.156 24 Y CA 1.106 59.169 58.100 -0.061 0.000 1.182 24 Y CB -1.294 37.111 38.460 -0.091 0.000 0.979 24 Y HN 0.101 nan 8.280 nan 0.000 0.521 25 G N -0.640 108.297 108.800 0.229 0.000 2.408 25 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 25 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 25 G C 1.960 176.941 174.900 0.136 0.000 1.150 25 G CA 1.026 46.236 45.100 0.184 0.000 0.776 25 G HN 0.459 nan 8.290 nan 0.000 0.542 26 A N 0.771 123.672 122.820 0.135 0.000 1.873 26 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 26 A C 2.144 179.800 177.584 0.120 0.000 1.186 26 A CA 1.994 54.109 52.037 0.131 0.000 0.616 26 A CB -0.480 18.590 19.000 0.117 0.000 0.823 26 A HN 0.464 nan 8.150 nan 0.000 0.442 27 E N -0.118 120.159 120.200 0.129 0.000 2.077 27 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 27 E C 2.132 178.766 176.600 0.057 0.000 0.989 27 E CA 1.001 57.470 56.400 0.115 0.000 0.800 27 E CB -0.267 29.523 29.700 0.149 0.000 0.746 27 E HN 0.524 nan 8.360 nan 0.000 0.452 28 A N 1.294 124.143 122.820 0.048 0.000 1.865 28 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 28 A C 2.227 179.760 177.584 -0.085 0.000 1.191 28 A CA 1.477 53.508 52.037 -0.009 0.000 0.623 28 A CB -0.858 18.154 19.000 0.020 0.000 0.826 28 A HN 0.327 nan 8.150 nan 0.000 0.444 29 L N -0.887 120.276 121.223 -0.100 0.000 2.012 29 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 29 L C 2.744 179.403 176.870 -0.352 0.000 1.073 29 L CA 2.072 56.716 54.840 -0.327 0.000 0.748 29 L CB -0.619 41.352 42.059 -0.147 0.000 0.891 29 L HN 0.636 nan 8.230 nan 0.000 0.431 30 E N 0.376 120.574 120.200 -0.003 0.000 2.085 30 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 30 E C 2.346 178.977 176.600 0.052 0.000 0.994 30 E CA 1.322 57.806 56.400 0.141 0.000 0.801 30 E CB 0.068 29.872 29.700 0.173 0.000 0.743 30 E HN 0.378 nan 8.360 nan 0.000 0.453 31 R N -0.087 120.404 120.500 -0.014 0.000 2.096 31 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 31 R C 2.548 178.825 176.300 -0.038 0.000 1.127 31 R CA 1.610 57.691 56.100 -0.032 0.000 0.968 31 R CB -0.327 29.946 30.300 -0.046 0.000 0.861 31 R HN 0.346 nan 8.270 nan 0.000 0.440 32 M N 0.092 119.637 119.600 -0.091 0.000 2.086 32 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 32 M C 1.329 177.629 176.300 0.001 0.000 1.067 32 M CA 1.811 57.097 55.300 -0.024 0.000 1.116 32 M CB -0.022 32.414 32.600 -0.273 0.000 1.348 32 M HN 0.016 nan 8.290 nan 0.000 0.407 33 F N 0.058 120.029 119.950 0.034 0.000 2.216 33 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 33 F C 2.048 177.847 175.800 -0.001 0.000 1.085 33 F CA 0.927 58.933 58.000 0.011 0.000 1.326 33 F CB -0.963 38.013 39.000 -0.041 0.000 1.027 33 F HN 0.183 nan 8.300 nan 0.000 0.497 34 L N -1.315 119.992 121.223 0.140 0.000 2.162 34 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 34 L C 2.316 179.135 176.870 -0.085 0.000 1.086 34 L CA 1.402 56.262 54.840 0.033 0.000 0.778 34 L CB -0.708 41.355 42.059 0.007 0.000 0.928 34 L HN -0.078 nan 8.230 nan 0.000 0.446 35 S N -1.257 114.315 115.700 -0.212 0.000 2.425 35 S HA 0.135 4.605 4.470 -0.000 0.000 0.225 35 S C 0.068 174.159 174.600 -0.849 0.000 1.024 35 S CA 0.422 58.266 58.200 -0.593 0.000 0.951 35 S CB -0.030 62.651 63.200 -0.865 0.000 0.796 35 S HN 0.285 nan 8.310 nan 0.000 0.498 36 F N 1.248 121.226 119.950 0.048 0.000 2.622 36 F HA 0.373 4.900 4.527 -0.000 0.000 0.338 36 F C -1.906 173.951 175.800 0.095 0.000 1.334 36 F CA -2.370 55.664 58.000 0.057 0.000 1.179 36 F CB 1.030 40.053 39.000 0.038 0.000 1.471 36 F HN -0.044 nan 8.300 nan 0.000 0.576 37 P HA -0.274 nan 4.420 nan 0.000 0.218 37 P C 1.649 179.073 177.300 0.206 0.000 1.150 37 P CA 2.300 65.505 63.100 0.174 0.000 0.841 37 P CB -0.229 31.531 31.700 0.099 0.000 0.784 38 T N -1.702 112.976 114.554 0.207 0.000 2.699 38 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 38 T C 1.892 176.757 174.700 0.274 0.000 1.036 38 T CA 2.711 64.931 62.100 0.200 0.000 1.147 38 T CB -2.184 66.792 68.868 0.181 0.000 0.862 38 T HN 0.326 nan 8.240 nan 0.000 0.446 39 T N 0.542 115.287 114.554 0.318 0.000 2.869 39 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 39 T C 1.800 176.835 174.700 0.558 0.000 1.082 39 T CA 1.309 63.644 62.100 0.392 0.000 1.123 39 T CB -0.655 68.355 68.868 0.236 0.000 0.856 39 T HN 0.513 nan 8.240 nan 0.000 0.499 40 K N 1.096 121.764 120.400 0.446 0.000 2.209 40 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 40 K C 2.647 179.394 176.600 0.244 0.000 1.048 40 K CA 1.629 58.096 56.287 0.300 0.000 0.940 40 K CB -0.556 31.999 32.500 0.093 0.000 0.729 40 K HN 0.736 nan 8.250 nan 0.000 0.451 41 T N -1.840 112.841 114.554 0.211 0.000 2.996 41 T HA -0.169 4.181 4.350 -0.000 0.000 0.271 41 T C 1.496 176.178 174.700 -0.030 0.000 1.126 41 T CA 0.978 63.108 62.100 0.049 0.000 1.103 41 T CB -0.332 68.519 68.868 -0.028 0.000 0.870 41 T HN 0.239 nan 8.240 nan 0.000 0.528 42 Y N -0.101 120.238 120.300 0.064 0.000 2.523 42 Y HA 0.386 4.936 4.550 -0.000 0.000 0.279 42 Y C 0.420 176.037 175.900 -0.471 0.000 1.139 42 Y CA -0.445 57.558 58.100 -0.162 0.000 1.296 42 Y CB 0.350 38.696 38.460 -0.190 0.000 1.045 42 Y HN 0.232 nan 8.280 nan 0.000 0.538 43 F N 0.551 120.435 119.950 -0.111 0.000 2.597 43 F HA 0.331 4.858 4.527 -0.000 0.000 0.336 43 F C -1.721 173.960 175.800 -0.198 0.000 1.432 43 F CA -2.929 54.841 58.000 -0.383 0.000 1.120 43 F CB 0.333 38.866 39.000 -0.777 0.000 1.253 43 F HN -0.119 nan 8.300 nan 0.000 0.546 44 P HA -0.190 nan 4.420 nan 0.000 0.215 44 P C 0.709 177.898 177.300 -0.185 0.000 1.153 44 P CA 1.821 64.798 63.100 -0.205 0.000 0.853 44 P CB 0.043 31.493 31.700 -0.416 0.000 0.788 45 H N -2.238 116.959 119.070 0.211 0.000 2.547 45 H HA 0.209 4.765 4.556 -0.000 0.000 0.274 45 H C 0.287 175.795 175.328 0.299 0.000 1.024 45 H CA -0.210 55.969 56.048 0.218 0.000 1.155 45 H CB -0.854 29.013 29.762 0.175 0.000 1.344 45 H HN 0.104 nan 8.280 nan 0.000 0.598 46 F N 0.780 120.774 119.950 0.074 0.000 2.399 46 F HA 0.180 4.707 4.527 -0.000 0.000 0.328 46 F C 0.458 176.235 175.800 -0.039 0.000 1.084 46 F CA -1.913 56.109 58.000 0.037 0.000 1.053 46 F CB 0.973 39.994 39.000 0.035 0.000 1.209 46 F HN -0.004 nan 8.300 nan 0.000 0.502 47 D N 2.540 122.997 120.400 0.094 0.000 2.380 47 D HA 0.184 4.824 4.640 -0.000 0.000 0.230 47 D C -0.080 176.224 176.300 0.006 0.000 1.154 47 D CA -0.163 53.852 54.000 0.024 0.000 0.859 47 D CB 0.522 41.319 40.800 -0.005 0.000 1.045 47 D HN 0.200 nan 8.370 nan 0.000 0.495 48 L N 3.017 124.203 121.223 -0.061 0.000 2.685 48 L HA 0.136 4.476 4.340 -0.000 0.000 0.233 48 L C 0.823 177.664 176.870 -0.047 0.000 1.173 48 L CA -0.013 54.735 54.840 -0.153 0.000 0.961 48 L CB -1.708 40.104 42.059 -0.412 0.000 1.217 48 L HN 0.358 nan 8.230 nan 0.000 0.478 49 S N -1.402 114.296 115.700 -0.003 0.000 2.585 49 S HA 0.126 4.596 4.470 -0.000 0.000 0.273 49 S C 0.241 174.890 174.600 0.080 0.000 1.339 49 S CA -0.418 57.806 58.200 0.040 0.000 1.028 49 S CB 0.643 63.861 63.200 0.029 0.000 0.906 49 S HN 0.442 nan 8.310 nan 0.000 0.528 50 H N 1.173 120.257 119.070 0.024 0.000 3.125 50 H HA 0.326 4.882 4.556 -0.000 0.000 0.310 50 H C 1.627 176.976 175.328 0.035 0.000 0.980 50 H CA 1.438 57.507 56.048 0.036 0.000 1.422 50 H CB -0.454 29.324 29.762 0.027 0.000 1.432 50 H HN 1.247 nan 8.280 nan 0.000 0.577 51 G N 3.341 111.901 108.800 -0.401 0.000 2.184 51 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 51 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 51 G C 0.487 175.309 174.900 -0.130 0.000 0.975 51 G CA 0.702 45.590 45.100 -0.352 0.000 0.642 51 G HN 1.216 nan 8.290 nan 0.000 0.536 52 S N -0.135 115.530 115.700 -0.058 0.000 2.558 52 S HA 0.532 5.001 4.470 -0.000 0.000 0.287 52 S C 1.755 176.352 174.600 -0.006 0.000 1.321 52 S CA 0.620 58.807 58.200 -0.022 0.000 1.048 52 S CB 1.590 64.791 63.200 0.002 0.000 0.844 52 S HN 1.775 nan 8.310 nan 0.000 0.512 53 A N 2.153 124.966 122.820 -0.012 0.000 2.015 53 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 53 A C 2.337 179.929 177.584 0.013 0.000 1.163 53 A CA 1.338 53.373 52.037 -0.003 0.000 0.646 53 A CB -0.784 18.208 19.000 -0.014 0.000 0.806 53 A HN 0.940 nan 8.150 nan 0.000 0.448 54 Q N -0.481 119.316 119.800 -0.004 0.000 2.046 54 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 54 Q C 2.151 178.231 176.000 0.134 0.000 0.975 54 Q CA 1.746 57.537 55.803 -0.019 0.000 0.836 54 Q CB -0.218 28.417 28.738 -0.171 0.000 0.896 54 Q HN 0.488 nan 8.270 nan 0.000 0.428 55 V N 1.435 121.449 119.914 0.167 0.000 2.287 55 V HA -0.302 3.817 4.120 -0.000 0.000 0.248 55 V C 2.102 178.327 176.094 0.220 0.000 1.053 55 V CA 1.909 64.359 62.300 0.249 0.000 1.027 55 V CB -0.485 31.461 31.823 0.205 0.000 0.646 55 V HN 0.329 nan 8.190 nan 0.000 0.447 56 K N 0.242 120.723 120.400 0.135 0.000 2.063 56 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 56 K C 2.273 178.942 176.600 0.115 0.000 1.048 56 K CA 1.535 57.886 56.287 0.105 0.000 0.928 56 K CB -0.676 31.856 32.500 0.054 0.000 0.713 56 K HN 0.568 nan 8.250 nan 0.000 0.442 57 G N 0.395 109.267 108.800 0.119 0.000 2.418 57 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 57 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 57 G C 1.294 176.296 174.900 0.171 0.000 1.158 57 G CA 1.060 46.228 45.100 0.113 0.000 0.771 57 G HN 0.345 nan 8.290 nan 0.000 0.545 58 H N 0.558 119.734 119.070 0.176 0.000 2.389 58 H HA 0.040 4.596 4.556 -0.000 0.000 0.299 58 H C 2.682 178.128 175.328 0.198 0.000 1.081 58 H CA 1.679 57.878 56.048 0.253 0.000 1.345 58 H CB -0.357 29.659 29.762 0.423 0.000 1.393 58 H HN 0.252 nan 8.280 nan 0.000 0.520 59 G N 0.342 109.266 108.800 0.206 0.000 2.418 59 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 59 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 59 G C 1.682 176.633 174.900 0.086 0.000 1.158 59 G CA 0.825 46.007 45.100 0.137 0.000 0.771 59 G HN 0.434 nan 8.290 nan 0.000 0.545 60 K N 0.656 121.099 120.400 0.071 0.000 2.032 60 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 60 K C 2.472 179.100 176.600 0.046 0.000 1.048 60 K CA 1.529 57.847 56.287 0.051 0.000 0.927 60 K CB -0.193 32.330 32.500 0.037 0.000 0.712 60 K HN 0.235 nan 8.250 nan 0.000 0.441 61 K N 0.190 120.597 120.400 0.010 0.000 2.063 61 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 61 K C 2.077 178.672 176.600 -0.008 0.000 1.048 61 K CA 1.608 57.884 56.287 -0.019 0.000 0.928 61 K CB -0.134 32.307 32.500 -0.099 0.000 0.713 61 K HN 0.013 nan 8.250 nan 0.000 0.442 62 V N 1.451 121.347 119.914 -0.030 0.000 2.295 62 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 62 V C 2.412 178.578 176.094 0.121 0.000 1.049 62 V CA 2.064 64.385 62.300 0.035 0.000 1.024 62 V CB -0.727 31.130 31.823 0.056 0.000 0.648 62 V HN 0.371 nan 8.190 nan 0.000 0.447 63 A N -0.081 122.842 122.820 0.171 0.000 1.902 63 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 63 A C 1.999 179.758 177.584 0.293 0.000 1.181 63 A CA 2.049 54.272 52.037 0.309 0.000 0.623 63 A CB -0.663 18.489 19.000 0.254 0.000 0.818 63 A HN 0.558 nan 8.150 nan 0.000 0.443 64 D N 0.158 120.663 120.400 0.175 0.000 2.144 64 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 64 D C 2.232 178.618 176.300 0.143 0.000 0.984 64 D CA 1.501 55.593 54.000 0.153 0.000 0.834 64 D CB -0.461 40.395 40.800 0.094 0.000 0.955 64 D HN 0.442 nan 8.370 nan 0.000 0.465 65 A N 0.926 123.813 122.820 0.111 0.000 1.877 65 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 65 A C 2.432 180.065 177.584 0.082 0.000 1.186 65 A CA 0.947 53.032 52.037 0.080 0.000 0.620 65 A CB -0.783 18.252 19.000 0.059 0.000 0.822 65 A HN 0.197 nan 8.150 nan 0.000 0.443 66 L N -0.861 120.418 121.223 0.093 0.000 2.056 66 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 66 L C 2.773 179.643 176.870 0.000 0.000 1.078 66 L CA 1.757 56.604 54.840 0.012 0.000 0.749 66 L CB -0.989 41.003 42.059 -0.112 0.000 0.901 66 L HN 0.349 nan 8.230 nan 0.000 0.433 67 T N -0.604 114.084 114.554 0.224 0.000 2.788 67 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 67 T C 1.681 176.500 174.700 0.198 0.000 1.044 67 T CA 1.728 64.037 62.100 0.348 0.000 1.139 67 T CB -0.321 68.830 68.868 0.473 0.000 0.867 67 T HN 0.287 nan 8.240 nan 0.000 0.454 68 N N 1.404 120.208 118.700 0.173 0.000 2.120 68 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 68 N C 1.932 177.566 175.510 0.207 0.000 1.024 68 N CA 1.556 54.711 53.050 0.174 0.000 0.852 68 N CB -0.492 38.049 38.487 0.090 0.000 1.003 68 N HN 0.352 nan 8.380 nan 0.000 0.424 69 A N 0.088 122.999 122.820 0.152 0.000 1.877 69 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 69 A C 2.465 180.203 177.584 0.257 0.000 1.186 69 A CA 1.738 53.891 52.037 0.193 0.000 0.620 69 A CB -1.066 18.030 19.000 0.160 0.000 0.822 69 A HN 0.178 nan 8.150 nan 0.000 0.443 70 V N -0.162 119.837 119.914 0.140 0.000 2.392 70 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 70 V C 2.924 179.026 176.094 0.014 0.000 1.059 70 V CA 1.995 64.242 62.300 -0.089 0.000 1.051 70 V CB -1.043 30.606 31.823 -0.290 0.000 0.658 70 V HN 0.625 nan 8.190 nan 0.000 0.455 71 A N -1.473 121.406 122.820 0.098 0.000 2.168 71 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 71 A C 1.332 178.841 177.584 -0.125 0.000 1.152 71 A CA 1.157 53.212 52.037 0.030 0.000 0.716 71 A CB -0.471 18.582 19.000 0.089 0.000 0.794 71 A HN 0.748 nan 8.150 nan 0.000 0.465 72 H N -2.410 116.687 119.070 0.045 0.000 2.637 72 H HA 0.226 4.782 4.556 0.000 0.000 0.245 72 H C 1.076 176.434 175.328 0.050 0.000 1.190 72 H CA 0.081 56.153 56.048 0.041 0.000 0.934 72 H CB 0.247 30.034 29.762 0.041 0.000 1.950 72 H HN 0.080 nan 8.280 nan 0.000 0.614 73 V N 0.355 120.348 119.914 0.132 0.000 2.439 73 V HA -0.268 3.852 4.120 -0.000 0.000 0.253 73 V C 1.117 177.266 176.094 0.091 0.000 1.074 73 V CA 2.393 64.774 62.300 0.134 0.000 1.076 73 V CB 0.073 31.945 31.823 0.081 0.000 0.664 73 V HN 0.535 nan 8.190 nan 0.000 0.461 74 D N -0.640 119.797 120.400 0.062 0.000 2.340 74 D HA 0.058 4.697 4.640 -0.000 0.000 0.220 74 D C 0.455 176.781 176.300 0.043 0.000 1.039 74 D CA 0.827 54.851 54.000 0.040 0.000 0.866 74 D CB 0.322 41.134 40.800 0.021 0.000 0.913 74 D HN 0.650 nan 8.370 nan 0.000 0.523 75 D N -0.218 120.226 120.400 0.074 0.000 3.256 75 D HA 0.110 4.749 4.640 -0.000 0.000 0.332 75 D C 1.323 177.661 176.300 0.064 0.000 1.327 75 D CA -0.086 53.953 54.000 0.066 0.000 0.735 75 D CB 0.058 40.916 40.800 0.096 0.000 1.280 75 D HN -0.202 nan 8.370 nan 0.000 0.572 76 M N -0.138 119.482 119.600 0.032 0.000 2.132 76 M HA 0.036 4.516 4.480 -0.000 0.000 0.263 76 M C -0.810 175.473 176.300 -0.028 0.000 1.065 76 M CA 1.461 56.764 55.300 0.006 0.000 1.122 76 M CB -1.229 31.357 32.600 -0.024 0.000 1.365 76 M HN 0.103 nan 8.290 nan 0.000 0.411 77 P HA -0.161 nan 4.420 nan 0.000 0.216 77 P C 0.937 178.297 177.300 0.100 0.000 1.153 77 P CA 1.495 64.489 63.100 -0.177 0.000 0.858 77 P CB -0.157 31.300 31.700 -0.404 0.000 0.789 78 N N -0.611 118.127 118.700 0.063 0.000 2.106 78 N HA -0.124 4.615 4.740 -0.000 0.000 0.188 78 N C 1.636 177.171 175.510 0.042 0.000 1.029 78 N CA 1.531 54.633 53.050 0.086 0.000 0.848 78 N CB -0.834 37.687 38.487 0.056 0.000 1.007 78 N HN -0.066 nan 8.380 nan 0.000 0.423 79 A N -0.118 122.693 122.820 -0.015 0.000 2.015 79 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 79 A C 1.621 179.171 177.584 -0.057 0.000 1.163 79 A CA 0.855 52.819 52.037 -0.121 0.000 0.646 79 A CB -0.372 18.470 19.000 -0.264 0.000 0.806 79 A HN 0.378 nan 8.150 nan 0.000 0.448 80 L N 0.304 121.539 121.223 0.019 0.000 2.818 80 L HA 0.055 4.395 4.340 -0.000 0.000 0.243 80 L C 2.190 179.122 176.870 0.103 0.000 1.185 80 L CA 0.517 55.385 54.840 0.046 0.000 0.988 80 L CB 0.007 42.086 42.059 0.034 0.000 1.292 80 L HN 0.485 nan 8.230 nan 0.000 0.519 81 S N 0.962 116.729 115.700 0.111 0.000 2.372 81 S HA -0.315 4.155 4.470 -0.000 0.000 0.227 81 S C 2.172 176.757 174.600 -0.025 0.000 1.044 81 S CA 1.398 59.630 58.200 0.054 0.000 1.050 81 S CB -0.354 62.859 63.200 0.021 0.000 0.901 81 S HN 0.417 nan 8.310 nan 0.000 0.447 82 A N 1.886 124.703 122.820 -0.004 0.000 1.902 82 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 82 A C 2.407 180.020 177.584 0.049 0.000 1.181 82 A CA 1.436 53.470 52.037 -0.005 0.000 0.623 82 A CB -0.845 18.159 19.000 0.006 0.000 0.818 82 A HN 0.551 nan 8.150 nan 0.000 0.443 83 L N -0.656 120.623 121.223 0.093 0.000 2.093 83 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 83 L C 2.918 179.937 176.870 0.249 0.000 1.085 83 L CA 1.446 56.400 54.840 0.190 0.000 0.755 83 L CB -0.392 41.748 42.059 0.135 0.000 0.904 83 L HN 0.534 nan 8.230 nan 0.000 0.435 84 S N -0.098 115.689 115.700 0.144 0.000 2.368 84 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 84 S C 1.663 176.368 174.600 0.176 0.000 1.029 84 S CA 1.843 60.135 58.200 0.155 0.000 0.988 84 S CB -0.176 63.128 63.200 0.172 0.000 0.838 84 S HN 0.514 nan 8.310 nan 0.000 0.462 85 D N 0.073 120.508 120.400 0.058 0.000 2.149 85 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 85 D C 1.923 178.288 176.300 0.108 0.000 0.990 85 D CA 1.227 55.219 54.000 -0.014 0.000 0.839 85 D CB -0.250 40.415 40.800 -0.224 0.000 0.948 85 D HN 0.376 nan 8.370 nan 0.000 0.460 86 L N -0.304 120.993 121.223 0.124 0.000 2.027 86 L HA -0.074 4.265 4.340 -0.000 0.000 0.206 86 L C 1.753 178.669 176.870 0.078 0.000 1.074 86 L CA 1.949 56.839 54.840 0.084 0.000 0.745 86 L CB -0.715 41.379 42.059 0.057 0.000 0.898 86 L HN 0.142 nan 8.230 nan 0.000 0.433 87 H N -1.155 117.997 119.070 0.136 0.000 2.448 87 H HA 0.250 4.806 4.556 -0.000 0.000 0.292 87 H C 1.950 177.354 175.328 0.126 0.000 1.035 87 H CA 1.107 57.257 56.048 0.169 0.000 1.349 87 H CB -0.118 29.806 29.762 0.269 0.000 1.425 87 H HN 0.465 nan 8.280 nan 0.000 0.539 88 A N -0.301 122.650 122.820 0.219 0.000 1.920 88 A HA 0.012 4.332 4.320 -0.000 0.000 0.209 88 A C 1.524 179.125 177.584 0.028 0.000 1.229 88 A CA 0.649 52.738 52.037 0.086 0.000 0.671 88 A CB -0.199 18.814 19.000 0.021 0.000 0.886 88 A HN 0.346 nan 8.150 nan 0.000 0.461 89 H N -0.019 119.062 119.070 0.019 0.000 2.355 89 H HA 0.132 4.687 4.556 -0.000 0.000 0.303 89 H C 1.988 177.321 175.328 0.008 0.000 1.061 89 H CA 1.810 57.858 56.048 0.001 0.000 1.368 89 H CB 0.066 29.814 29.762 -0.023 0.000 1.412 89 H HN 0.397 nan 8.280 nan 0.000 0.523 90 K N 0.075 120.566 120.400 0.152 0.000 2.056 90 K HA 0.108 4.428 4.320 -0.000 0.000 0.205 90 K C 1.986 178.617 176.600 0.052 0.000 1.035 90 K CA 0.676 57.008 56.287 0.075 0.000 0.955 90 K CB -0.009 32.517 32.500 0.043 0.000 0.769 90 K HN 0.044 nan 8.250 nan 0.000 0.447 91 L N 0.683 121.936 121.223 0.050 0.000 2.217 91 L HA 0.029 4.369 4.340 -0.000 0.000 0.211 91 L C 0.193 177.138 176.870 0.125 0.000 1.107 91 L CA 0.336 55.212 54.840 0.061 0.000 0.783 91 L CB -0.318 41.760 42.059 0.031 0.000 0.919 91 L HN 0.215 nan 8.230 nan 0.000 0.442 92 R N -0.107 120.470 120.500 0.127 0.000 3.251 92 R HA -0.139 4.201 4.340 -0.000 0.000 0.249 92 R C -0.593 175.841 176.300 0.223 0.000 0.949 92 R CA -0.155 56.022 56.100 0.127 0.000 0.645 92 R CB -1.982 28.360 30.300 0.071 0.000 1.065 92 R HN 0.055 nan 8.270 nan 0.000 0.452 93 V N 1.155 121.250 119.914 0.302 0.000 2.521 93 V HA -0.015 4.105 4.120 -0.000 0.000 0.286 93 V C 1.114 177.378 176.094 0.283 0.000 1.034 93 V CA -0.111 62.416 62.300 0.379 0.000 1.045 93 V CB 1.034 33.055 31.823 0.330 0.000 0.974 93 V HN 0.230 nan 8.190 nan 0.000 0.480 94 D N 8.086 128.660 120.400 0.289 0.000 2.458 94 D HA 0.049 4.688 4.640 -0.000 0.000 0.243 94 D C -1.111 175.299 176.300 0.183 0.000 1.146 94 D CA -1.601 52.512 54.000 0.188 0.000 0.877 94 D CB 1.788 42.700 40.800 0.187 0.000 1.176 94 D HN 0.291 nan 8.370 nan 0.000 0.461 95 P HA -0.163 nan 4.420 nan 0.000 0.221 95 P C 1.576 178.954 177.300 0.130 0.000 1.145 95 P CA 0.360 63.523 63.100 0.104 0.000 0.795 95 P CB 0.260 31.947 31.700 -0.022 0.000 0.775 96 V N 0.847 120.804 119.914 0.072 0.000 2.469 96 V HA -0.207 3.913 4.120 -0.000 0.000 0.251 96 V C 2.000 178.083 176.094 -0.018 0.000 1.064 96 V CA 1.971 64.279 62.300 0.014 0.000 1.066 96 V CB -1.185 30.637 31.823 -0.002 0.000 0.667 96 V HN 0.066 nan 8.190 nan 0.000 0.461 97 N N -0.415 118.295 118.700 0.017 0.000 2.309 97 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 97 N C 1.574 176.982 175.510 -0.169 0.000 1.018 97 N CA 1.548 54.531 53.050 -0.111 0.000 0.876 97 N CB -0.301 38.065 38.487 -0.203 0.000 0.972 97 N HN 0.558 nan 8.380 nan 0.000 0.434 98 F N 1.684 121.566 119.950 -0.114 0.000 2.293 98 F HA 0.066 4.593 4.527 -0.000 0.000 0.297 98 F C 2.219 177.965 175.800 -0.091 0.000 1.089 98 F CA 0.685 58.626 58.000 -0.098 0.000 1.377 98 F CB 0.116 39.061 39.000 -0.093 0.000 1.051 98 F HN -0.158 nan 8.300 nan 0.000 0.511 99 K N 0.393 120.826 120.400 0.056 0.000 2.097 99 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 99 K C 2.127 178.689 176.600 -0.063 0.000 1.050 99 K CA 1.038 57.323 56.287 -0.004 0.000 0.938 99 K CB -0.759 31.718 32.500 -0.039 0.000 0.718 99 K HN 0.326 nan 8.250 nan 0.000 0.442 100 L N 0.393 121.506 121.223 -0.184 0.000 2.056 100 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 100 L C 2.455 179.257 176.870 -0.114 0.000 1.078 100 L CA 0.546 55.201 54.840 -0.308 0.000 0.749 100 L CB -0.512 41.183 42.059 -0.607 0.000 0.901 100 L HN 0.067 nan 8.230 nan 0.000 0.433 101 L N -0.554 120.578 121.223 -0.152 0.000 2.056 101 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 101 L C 2.602 179.446 176.870 -0.043 0.000 1.078 101 L CA 1.654 56.415 54.840 -0.132 0.000 0.749 101 L CB -0.495 41.421 42.059 -0.238 0.000 0.901 101 L HN 0.067 nan 8.230 nan 0.000 0.433 102 S N -1.136 114.557 115.700 -0.011 0.000 2.359 102 S HA -0.303 4.167 4.470 -0.000 0.000 0.224 102 S C 1.958 176.615 174.600 0.095 0.000 1.035 102 S CA 1.593 59.823 58.200 0.050 0.000 1.018 102 S CB -0.670 62.571 63.200 0.068 0.000 0.876 102 S HN 0.776 nan 8.310 nan 0.000 0.448 103 H N 0.585 119.664 119.070 0.016 0.000 2.319 103 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 103 H C 2.157 177.511 175.328 0.042 0.000 1.092 103 H CA 1.813 57.889 56.048 0.046 0.000 1.302 103 H CB -0.844 28.945 29.762 0.046 0.000 1.373 103 H HN 0.368 nan 8.280 nan 0.000 0.497 104 C N -0.009 119.254 119.300 -0.062 0.000 2.422 104 C HA -0.064 4.396 4.460 -0.000 0.000 0.279 104 C C 2.803 177.719 174.990 -0.123 0.000 1.305 104 C CA 0.819 59.759 59.018 -0.131 0.000 1.757 104 C CB -1.214 26.519 27.740 -0.012 0.000 1.962 104 C HN 0.619 nan 8.230 nan 0.000 0.499 105 L N 0.375 121.569 121.223 -0.048 0.000 2.093 105 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 105 L C 2.187 179.038 176.870 -0.032 0.000 1.085 105 L CA 1.720 56.564 54.840 0.007 0.000 0.755 105 L CB -0.760 41.348 42.059 0.081 0.000 0.904 105 L HN 0.302 nan 8.230 nan 0.000 0.435 106 L N -2.166 119.020 121.223 -0.061 0.000 2.109 106 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 106 L C 2.393 179.037 176.870 -0.375 0.000 1.086 106 L CA 0.618 55.390 54.840 -0.113 0.000 0.760 106 L CB -0.505 41.557 42.059 0.006 0.000 0.910 106 L HN 0.055 nan 8.230 nan 0.000 0.437 107 V N -0.353 119.339 119.914 -0.369 0.000 2.343 107 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 107 V C 2.565 178.441 176.094 -0.363 0.000 1.051 107 V CA 2.380 64.442 62.300 -0.397 0.000 1.036 107 V CB -0.742 30.844 31.823 -0.395 0.000 0.654 107 V HN 0.483 nan 8.190 nan 0.000 0.451 108 T N 0.231 114.620 114.554 -0.274 0.000 2.746 108 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 108 T C 1.880 176.383 174.700 -0.328 0.000 1.039 108 T CA 1.401 63.367 62.100 -0.224 0.000 1.142 108 T CB -0.327 68.463 68.868 -0.131 0.000 0.866 108 T HN 0.163 nan 8.240 nan 0.000 0.444 109 L N 1.219 122.215 121.223 -0.378 0.000 2.017 109 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 109 L C 2.796 179.275 176.870 -0.652 0.000 1.073 109 L CA 1.746 56.333 54.840 -0.422 0.000 0.745 109 L CB -1.213 40.734 42.059 -0.185 0.000 0.894 109 L HN 0.260 nan 8.230 nan 0.000 0.432 110 A N -1.013 121.191 122.820 -1.027 0.000 1.933 110 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 110 A C 2.388 179.682 177.584 -0.484 0.000 1.175 110 A CA 1.749 53.189 52.037 -0.995 0.000 0.628 110 A CB -0.892 17.579 19.000 -0.882 0.000 0.814 110 A HN 0.421 nan 8.150 nan 0.000 0.444 111 A N -2.070 120.481 122.820 -0.447 0.000 2.066 111 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 111 A C 1.904 179.177 177.584 -0.519 0.000 1.157 111 A CA 1.318 53.098 52.037 -0.428 0.000 0.670 111 A CB -0.566 18.165 19.000 -0.448 0.000 0.804 111 A HN 0.675 nan 8.150 nan 0.000 0.453 112 H N -1.411 117.450 119.070 -0.348 0.000 2.729 112 H HA 0.295 4.851 4.556 -0.000 0.000 0.263 112 H C -0.052 175.178 175.328 -0.164 0.000 0.961 112 H CA 0.320 56.195 56.048 -0.288 0.000 1.217 112 H CB 0.393 29.838 29.762 -0.527 0.000 1.447 112 H HN 0.319 nan 8.280 nan 0.000 0.496 113 L N 3.488 124.677 121.223 -0.055 0.000 2.709 113 L HA 0.225 4.564 4.340 -0.000 0.000 0.236 113 L C -1.658 175.241 176.870 0.048 0.000 1.266 113 L CA -1.260 53.601 54.840 0.035 0.000 0.987 113 L CB 1.045 43.172 42.059 0.112 0.000 1.306 113 L HN -0.071 nan 8.230 nan 0.000 0.467 114 P HA -0.129 nan 4.420 nan 0.000 0.225 114 P C 1.136 178.469 177.300 0.055 0.000 1.148 114 P CA 0.945 64.058 63.100 0.021 0.000 0.779 114 P CB 0.593 32.285 31.700 -0.013 0.000 0.780 115 A N -0.336 122.519 122.820 0.058 0.000 2.169 115 A HA 0.084 4.404 4.320 -0.000 0.000 0.210 115 A C 1.825 179.453 177.584 0.074 0.000 1.168 115 A CA 0.518 52.589 52.037 0.058 0.000 0.813 115 A CB 0.002 19.027 19.000 0.042 0.000 0.861 115 A HN 0.002 nan 8.150 nan 0.000 0.481 116 E N -1.796 118.467 120.200 0.106 0.000 2.606 116 E HA 0.136 4.486 4.350 -0.000 0.000 0.224 116 E C -0.597 176.098 176.600 0.157 0.000 0.930 116 E CA -0.284 56.183 56.400 0.112 0.000 1.125 116 E CB 0.088 29.851 29.700 0.106 0.000 1.123 116 E HN 0.459 nan 8.360 nan 0.000 0.522 117 F N 4.383 124.350 119.950 0.028 0.000 2.659 117 F HA 0.051 4.578 4.527 0.000 0.000 0.360 117 F C 0.784 176.616 175.800 0.054 0.000 1.218 117 F CA -0.257 57.763 58.000 0.033 0.000 1.317 117 F CB -0.412 38.584 39.000 -0.007 0.000 1.697 117 F HN -0.236 nan 8.300 nan 0.000 0.637 118 T N 1.108 115.615 114.554 -0.080 0.000 2.813 118 T HA 0.219 4.569 4.350 -0.000 0.000 0.297 118 T C -1.534 173.058 174.700 -0.181 0.000 1.036 118 T CA -1.469 60.585 62.100 -0.077 0.000 1.044 118 T CB 1.206 70.049 68.868 -0.042 0.000 0.993 118 T HN 0.132 nan 8.240 nan 0.000 0.535 119 P HA -0.051 nan 4.420 nan 0.000 0.215 119 P C 1.659 178.879 177.300 -0.134 0.000 1.153 119 P CA 1.630 64.669 63.100 -0.102 0.000 0.853 119 P CB -0.308 31.358 31.700 -0.057 0.000 0.788 120 A N -0.839 121.921 122.820 -0.100 0.000 1.898 120 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 120 A C 2.338 179.869 177.584 -0.088 0.000 1.181 120 A CA 1.596 53.584 52.037 -0.081 0.000 0.620 120 A CB -1.626 17.343 19.000 -0.051 0.000 0.819 120 A HN 0.019 nan 8.150 nan 0.000 0.442 121 V N -0.367 119.476 119.914 -0.118 0.000 2.343 121 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 121 V C 2.425 178.428 176.094 -0.152 0.000 1.051 121 V CA 2.317 64.550 62.300 -0.112 0.000 1.036 121 V CB -1.007 30.751 31.823 -0.108 0.000 0.654 121 V HN 0.865 nan 8.190 nan 0.000 0.451 122 H N 0.046 118.798 119.070 -0.530 0.000 2.319 122 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 122 H C 2.244 177.480 175.328 -0.153 0.000 1.092 122 H CA 1.467 57.172 56.048 -0.571 0.000 1.302 122 H CB 0.093 29.397 29.762 -0.764 0.000 1.373 122 H HN 0.424 nan 8.280 nan 0.000 0.497 123 A N 0.104 122.881 122.820 -0.071 0.000 1.877 123 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 123 A C 2.609 180.205 177.584 0.019 0.000 1.186 123 A CA 1.719 53.713 52.037 -0.071 0.000 0.620 123 A CB -0.811 18.128 19.000 -0.102 0.000 0.822 123 A HN 0.484 nan 8.150 nan 0.000 0.443 124 S N -0.229 115.481 115.700 0.016 0.000 2.368 124 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 124 S C 1.784 176.451 174.600 0.112 0.000 1.030 124 S CA 1.393 59.619 58.200 0.044 0.000 0.999 124 S CB -0.414 62.794 63.200 0.012 0.000 0.844 124 S HN 0.495 nan 8.310 nan 0.000 0.459 125 L N 0.897 122.202 121.223 0.136 0.000 2.201 125 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 125 L C 2.224 179.251 176.870 0.263 0.000 1.105 125 L CA 1.067 56.043 54.840 0.227 0.000 0.775 125 L CB -0.460 41.752 42.059 0.254 0.000 0.913 125 L HN 0.277 nan 8.230 nan 0.000 0.440 126 D N 0.323 120.858 120.400 0.225 0.000 2.084 126 D HA -0.180 4.459 4.640 -0.000 0.000 0.196 126 D C 2.168 178.546 176.300 0.130 0.000 0.985 126 D CA 1.312 55.430 54.000 0.197 0.000 0.826 126 D CB 0.208 41.121 40.800 0.189 0.000 0.978 126 D HN 0.072 nan 8.370 nan 0.000 0.456 127 K N -0.715 119.751 120.400 0.111 0.000 2.097 127 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 127 K C 2.048 178.702 176.600 0.090 0.000 1.049 127 K CA 0.871 57.203 56.287 0.076 0.000 0.933 127 K CB -0.332 32.206 32.500 0.064 0.000 0.717 127 K HN 0.200 nan 8.250 nan 0.000 0.442 128 F N 1.925 121.871 119.950 -0.006 0.000 2.095 128 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 128 F C 1.700 177.479 175.800 -0.036 0.000 1.104 128 F CA 1.372 59.352 58.000 -0.033 0.000 1.232 128 F CB -0.294 38.676 39.000 -0.050 0.000 0.987 128 F HN -0.118 nan 8.300 nan 0.000 0.475 129 L N -0.158 120.980 121.223 -0.142 0.000 2.201 129 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 129 L C 2.705 179.473 176.870 -0.171 0.000 1.105 129 L CA 0.951 55.651 54.840 -0.233 0.000 0.775 129 L CB -1.052 41.000 42.059 -0.012 0.000 0.913 129 L HN 0.281 nan 8.230 nan 0.000 0.440 130 A N -0.873 121.890 122.820 -0.095 0.000 1.929 130 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 130 A C 2.540 180.045 177.584 -0.130 0.000 1.176 130 A CA 1.746 53.739 52.037 -0.073 0.000 0.628 130 A CB -0.501 18.481 19.000 -0.030 0.000 0.816 130 A HN 0.375 nan 8.150 nan 0.000 0.444 131 S N -0.545 115.054 115.700 -0.168 0.000 2.387 131 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 131 S C 1.862 176.313 174.600 -0.250 0.000 1.026 131 S CA 1.540 59.631 58.200 -0.181 0.000 0.972 131 S CB -0.425 62.695 63.200 -0.135 0.000 0.814 131 S HN 0.249 nan 8.310 nan 0.000 0.477 132 V N 1.590 121.281 119.914 -0.372 0.000 2.358 132 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 132 V C 2.745 178.701 176.094 -0.230 0.000 1.047 132 V CA 2.015 64.110 62.300 -0.342 0.000 1.035 132 V CB -0.973 30.562 31.823 -0.480 0.000 0.658 132 V HN 0.503 nan 8.190 nan 0.000 0.452 133 S N -0.242 115.346 115.700 -0.187 0.000 2.368 133 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 133 S C 2.094 176.450 174.600 -0.407 0.000 1.030 133 S CA 2.001 60.053 58.200 -0.246 0.000 0.999 133 S CB -0.406 62.763 63.200 -0.051 0.000 0.844 133 S HN 0.670 nan 8.310 nan 0.000 0.459 134 T N 2.048 116.448 114.554 -0.257 0.000 2.746 134 T HA -0.047 4.302 4.350 -0.000 0.000 0.267 134 T C 1.943 176.516 174.700 -0.211 0.000 1.039 134 T CA 1.159 63.126 62.100 -0.221 0.000 1.142 134 T CB -0.370 68.401 68.868 -0.161 0.000 0.866 134 T HN 0.193 nan 8.240 nan 0.000 0.444 135 V N 1.682 121.475 119.914 -0.201 0.000 2.295 135 V HA -0.092 4.028 4.120 -0.000 0.000 0.246 135 V C 2.422 178.498 176.094 -0.031 0.000 1.049 135 V CA 1.446 63.662 62.300 -0.140 0.000 1.024 135 V CB -0.641 31.101 31.823 -0.136 0.000 0.648 135 V HN 0.464 nan 8.190 nan 0.000 0.447 136 L N 0.648 121.766 121.223 -0.175 0.000 2.376 136 L HA -0.064 4.275 4.340 -0.000 0.000 0.219 136 L C 2.284 178.998 176.870 -0.259 0.000 1.133 136 L CA 1.741 56.463 54.840 -0.197 0.000 0.816 136 L CB -0.798 41.070 42.059 -0.318 0.000 0.933 136 L HN 0.605 nan 8.230 nan 0.000 0.449 137 T N -5.829 108.497 114.554 -0.380 0.000 3.054 137 T HA 0.153 4.503 4.350 -0.000 0.000 0.255 137 T C 0.736 175.359 174.700 -0.129 0.000 1.035 137 T CA -0.254 61.665 62.100 -0.303 0.000 0.941 137 T CB 0.313 68.917 68.868 -0.440 0.000 1.026 137 T HN -0.025 nan 8.240 nan 0.000 0.533 138 S N 1.826 117.496 115.700 -0.049 0.000 2.489 138 S HA 0.440 4.910 4.470 -0.000 0.000 0.291 138 S C -0.297 174.380 174.600 0.129 0.000 1.151 138 S CA -0.883 57.339 58.200 0.036 0.000 1.082 138 S CB 1.087 64.321 63.200 0.057 0.000 1.019 138 S HN 0.325 nan 8.310 nan 0.000 0.492 139 K N 3.208 123.607 120.400 -0.002 0.000 2.299 139 K HA 0.201 4.520 4.320 -0.000 0.000 0.268 139 K C -0.801 175.841 176.600 0.070 0.000 1.075 139 K CA -0.290 55.904 56.287 -0.154 0.000 0.936 139 K CB 0.350 32.520 32.500 -0.550 0.000 1.228 139 K HN 0.803 nan 8.250 nan 0.000 0.454 140 Y N 0.356 120.705 120.300 0.082 0.000 2.720 140 Y HA 0.390 4.940 4.550 -0.000 0.000 0.268 140 Y C 0.278 176.228 175.900 0.083 0.000 1.142 140 Y CA -1.102 57.032 58.100 0.056 0.000 1.193 140 Y CB -0.072 38.401 38.460 0.021 0.000 1.176 140 Y HN 0.254 nan 8.280 nan 0.000 0.542 141 R N 0.000 120.468 120.500 -0.054 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.057 56.100 -0.071 0.000 0.921 141 R CB 0.000 30.200 30.300 -0.167 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535