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 1xye_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TAFPHFDLSH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 3.768 125.007 121.223 0.026 0.000 2.313 2 L HA 0.633 4.979 4.340 0.011 0.000 0.282 2 L C 1.307 178.189 176.870 0.020 0.000 1.092 2 L CA -0.468 54.393 54.840 0.034 0.000 0.831 2 L CB 1.243 43.338 42.059 0.061 0.000 1.159 2 L HN 1.064 nan 8.230 nan 0.000 0.442 3 S N 3.138 118.846 115.700 0.013 0.000 2.624 3 S HA 0.346 4.822 4.470 0.011 0.000 0.263 3 S C -1.830 172.773 174.600 0.004 0.000 1.287 3 S CA -1.138 57.066 58.200 0.006 0.000 0.990 3 S CB 1.119 64.320 63.200 0.002 0.000 0.950 3 S HN 0.388 nan 8.310 nan 0.000 0.561 4 P HA -0.011 nan 4.420 nan 0.000 0.218 4 P C 1.457 178.753 177.300 -0.006 0.000 1.148 4 P CA 1.816 64.914 63.100 -0.003 0.000 0.822 4 P CB -0.235 31.462 31.700 -0.003 0.000 0.784 5 A N -0.336 122.480 122.820 -0.005 0.000 1.930 5 A HA -0.193 4.133 4.320 0.011 0.000 0.217 5 A C 2.005 179.583 177.584 -0.009 0.000 1.175 5 A CA 1.784 53.816 52.037 -0.007 0.000 0.627 5 A CB -1.278 17.717 19.000 -0.007 0.000 0.815 5 A HN 0.074 nan 8.150 nan 0.000 0.443 6 D N 0.121 120.518 120.400 -0.005 0.000 2.092 6 D HA -0.143 4.503 4.640 0.011 0.000 0.193 6 D C 1.902 178.188 176.300 -0.023 0.000 0.994 6 D CA 1.514 55.512 54.000 -0.003 0.000 0.828 6 D CB -0.289 40.520 40.800 0.016 0.000 0.963 6 D HN 0.486 nan 8.370 nan 0.000 0.450 7 K N -0.045 120.342 120.400 -0.022 0.000 2.097 7 K HA -0.073 4.253 4.320 0.011 0.000 0.206 7 K C 2.154 178.722 176.600 -0.054 0.000 1.049 7 K CA 1.159 57.418 56.287 -0.046 0.000 0.933 7 K CB -0.132 32.353 32.500 -0.024 0.000 0.717 7 K HN 0.060 nan 8.250 nan 0.000 0.442 8 T N 1.238 115.774 114.554 -0.031 0.000 2.812 8 T HA -0.058 4.299 4.350 0.011 0.000 0.264 8 T C 1.551 176.238 174.700 -0.020 0.000 1.042 8 T CA 1.067 63.154 62.100 -0.022 0.000 1.140 8 T CB -0.168 68.692 68.868 -0.012 0.000 0.870 8 T HN 0.191 nan 8.240 nan 0.000 0.445 9 N N 1.073 119.761 118.700 -0.021 0.000 2.084 9 N HA -0.056 4.690 4.740 0.011 0.000 0.190 9 N C 2.000 177.499 175.510 -0.019 0.000 1.030 9 N CA 0.773 53.816 53.050 -0.011 0.000 0.849 9 N CB -0.768 37.714 38.487 -0.009 0.000 1.012 9 N HN 0.185 nan 8.380 nan 0.000 0.423 10 V N 1.785 121.653 119.914 -0.077 0.000 2.343 10 V HA -0.214 3.912 4.120 0.011 0.000 0.247 10 V C 2.248 178.283 176.094 -0.098 0.000 1.051 10 V CA 1.510 63.711 62.300 -0.166 0.000 1.036 10 V CB -0.384 31.160 31.823 -0.466 0.000 0.654 10 V HN 0.308 nan 8.190 nan 0.000 0.451 11 K N 0.076 120.427 120.400 -0.083 0.000 2.032 11 K HA -0.175 4.151 4.320 0.011 0.000 0.209 11 K C 2.342 178.975 176.600 0.055 0.000 1.048 11 K CA 1.566 57.848 56.287 -0.010 0.000 0.927 11 K CB -0.473 32.014 32.500 -0.021 0.000 0.712 11 K HN 0.478 nan 8.250 nan 0.000 0.441 12 A N 1.601 124.443 122.820 0.037 0.000 1.851 12 A HA -0.190 4.137 4.320 0.011 0.000 0.216 12 A C 2.411 180.046 177.584 0.084 0.000 1.195 12 A CA 2.134 54.201 52.037 0.050 0.000 0.622 12 A CB -0.966 18.055 19.000 0.035 0.000 0.831 12 A HN 0.363 nan 8.150 nan 0.000 0.444 13 A N -1.644 121.239 122.820 0.106 0.000 1.892 13 A HA -0.241 4.085 4.320 0.011 0.000 0.218 13 A C 2.190 179.890 177.584 0.194 0.000 1.188 13 A CA 1.549 53.678 52.037 0.155 0.000 0.631 13 A CB -1.017 18.100 19.000 0.196 0.000 0.822 13 A HN 0.841 nan 8.150 nan 0.000 0.447 14 W N 0.531 121.835 121.300 0.006 0.000 2.388 14 W HA -0.117 4.550 4.660 0.012 0.000 0.294 14 W C 2.205 178.739 176.519 0.025 0.000 1.212 14 W CA 1.330 58.687 57.345 0.020 0.000 1.271 14 W CB -0.417 29.027 29.460 -0.027 0.000 1.126 14 W HN 0.423 nan 8.180 nan 0.000 0.535 15 G N 1.029 109.904 108.800 0.125 0.000 2.469 15 G HA2 -0.311 3.656 3.960 0.011 0.000 0.219 15 G HA3 -0.311 3.656 3.960 0.011 0.000 0.219 15 G C 1.596 176.477 174.900 -0.031 0.000 1.150 15 G CA 0.937 46.059 45.100 0.036 0.000 0.763 15 G HN 0.136 nan 8.290 nan 0.000 0.561 16 K N 0.158 120.552 120.400 -0.010 0.000 2.148 16 K HA 0.044 4.371 4.320 0.011 0.000 0.204 16 K C 2.587 179.158 176.600 -0.047 0.000 1.050 16 K CA 0.555 56.839 56.287 -0.006 0.000 0.942 16 K CB -0.494 32.029 32.500 0.038 0.000 0.724 16 K HN 0.274 nan 8.250 nan 0.000 0.446 17 V N 1.048 120.871 119.914 -0.151 0.000 2.324 17 V HA -0.262 3.864 4.120 0.011 0.000 0.250 17 V C 1.858 177.749 176.094 -0.337 0.000 1.060 17 V CA 1.938 64.061 62.300 -0.295 0.000 1.042 17 V CB -1.263 30.089 31.823 -0.785 0.000 0.650 17 V HN 0.638 nan 8.190 nan 0.000 0.450 18 G N 0.055 108.663 108.800 -0.321 0.000 2.672 18 G HA2 -0.374 3.593 3.960 0.011 0.000 0.324 18 G HA3 -0.374 3.593 3.960 0.011 0.000 0.324 18 G C 1.032 175.732 174.900 -0.333 0.000 1.286 18 G CA 0.799 45.743 45.100 -0.261 0.000 1.004 18 G HN 1.265 nan 8.290 nan 0.000 0.548 19 A N -0.925 121.653 122.820 -0.403 0.000 2.238 19 A HA 0.282 4.609 4.320 0.011 0.000 0.208 19 A C 1.631 178.884 177.584 -0.552 0.000 1.177 19 A CA 1.540 53.324 52.037 -0.423 0.000 0.804 19 A CB -0.379 18.386 19.000 -0.392 0.000 0.823 19 A HN 0.680 nan 8.150 nan 0.000 0.482 20 H N -0.694 118.089 119.070 -0.479 0.000 2.539 20 H HA 0.247 4.809 4.556 0.011 0.000 0.267 20 H C 2.249 177.061 175.328 -0.861 0.000 0.982 20 H CA 0.560 56.145 56.048 -0.773 0.000 1.146 20 H CB -0.239 28.787 29.762 -1.227 0.000 1.382 20 H HN 0.544 nan 8.280 nan 0.000 0.577 21 A N 1.173 123.695 122.820 -0.498 0.000 1.881 21 A HA -0.227 4.099 4.320 0.011 0.000 0.219 21 A C 2.807 180.306 177.584 -0.143 0.000 1.215 21 A CA 2.109 53.947 52.037 -0.333 0.000 0.648 21 A CB -1.280 17.616 19.000 -0.172 0.000 0.832 21 A HN 0.473 nan 8.150 nan 0.000 0.455 22 G N -0.928 107.806 108.800 -0.109 0.000 2.418 22 G HA2 -0.201 3.766 3.960 0.011 0.000 0.217 22 G HA3 -0.201 3.766 3.960 0.011 0.000 0.217 22 G C 1.407 176.292 174.900 -0.025 0.000 1.158 22 G CA 1.036 46.115 45.100 -0.034 0.000 0.771 22 G HN 0.697 nan 8.290 nan 0.000 0.545 23 E N -0.502 119.647 120.200 -0.086 0.000 2.110 23 E HA -0.123 4.233 4.350 0.011 0.000 0.193 23 E C 2.193 178.858 176.600 0.108 0.000 0.988 23 E CA 0.860 57.246 56.400 -0.023 0.000 0.804 23 E CB -0.156 29.501 29.700 -0.071 0.000 0.745 23 E HN 0.510 nan 8.360 nan 0.000 0.458 24 Y N 0.148 120.381 120.300 -0.111 0.000 2.286 24 Y HA 0.045 4.602 4.550 0.011 0.000 0.293 24 Y C 2.510 178.400 175.900 -0.018 0.000 1.124 24 Y CA 0.823 58.854 58.100 -0.116 0.000 1.178 24 Y CB -1.104 37.255 38.460 -0.169 0.000 1.010 24 Y HN 0.051 nan 8.280 nan 0.000 0.536 25 G N -0.152 108.748 108.800 0.167 0.000 2.418 25 G HA2 -0.204 3.763 3.960 0.011 0.000 0.217 25 G HA3 -0.204 3.763 3.960 0.011 0.000 0.217 25 G C 1.965 176.903 174.900 0.064 0.000 1.158 25 G CA 1.187 46.356 45.100 0.115 0.000 0.771 25 G HN 0.427 nan 8.290 nan 0.000 0.545 26 A N 0.551 123.411 122.820 0.066 0.000 1.902 26 A HA -0.027 4.300 4.320 0.011 0.000 0.217 26 A C 2.145 179.766 177.584 0.062 0.000 1.181 26 A CA 2.016 54.090 52.037 0.062 0.000 0.623 26 A CB -0.445 18.588 19.000 0.056 0.000 0.818 26 A HN 0.479 nan 8.150 nan 0.000 0.443 27 E N -0.178 120.070 120.200 0.080 0.000 2.051 27 E HA -0.134 4.223 4.350 0.011 0.000 0.192 27 E C 2.182 178.796 176.600 0.023 0.000 0.991 27 E CA 1.009 57.455 56.400 0.075 0.000 0.799 27 E CB -0.246 29.518 29.700 0.107 0.000 0.748 27 E HN 0.537 nan 8.360 nan 0.000 0.449 28 A N 0.943 123.770 122.820 0.013 0.000 1.933 28 A HA -0.159 4.168 4.320 0.011 0.000 0.218 28 A C 2.186 179.709 177.584 -0.103 0.000 1.175 28 A CA 1.093 53.114 52.037 -0.027 0.000 0.628 28 A CB -0.612 18.392 19.000 0.007 0.000 0.814 28 A HN 0.291 nan 8.150 nan 0.000 0.444 29 L N -0.969 120.172 121.223 -0.137 0.000 2.046 29 L HA -0.194 4.153 4.340 0.011 0.000 0.208 29 L C 2.679 179.261 176.870 -0.480 0.000 1.077 29 L CA 1.806 56.414 54.840 -0.386 0.000 0.747 29 L CB -0.455 41.457 42.059 -0.244 0.000 0.896 29 L HN 0.569 nan 8.230 nan 0.000 0.432 30 E N 0.360 120.495 120.200 -0.108 0.000 2.110 30 E HA -0.240 4.116 4.350 0.011 0.000 0.193 30 E C 2.332 178.936 176.600 0.006 0.000 0.988 30 E CA 1.137 57.571 56.400 0.057 0.000 0.804 30 E CB 0.124 29.906 29.700 0.137 0.000 0.745 30 E HN 0.380 nan 8.360 nan 0.000 0.458 31 R N -0.136 120.338 120.500 -0.042 0.000 2.115 31 R HA -0.061 4.285 4.340 0.011 0.000 0.230 31 R C 2.467 178.740 176.300 -0.045 0.000 1.111 31 R CA 1.343 57.418 56.100 -0.042 0.000 0.976 31 R CB -0.218 30.052 30.300 -0.050 0.000 0.870 31 R HN 0.316 nan 8.270 nan 0.000 0.445 32 M N 0.006 119.553 119.600 -0.088 0.000 2.099 32 M HA -0.130 4.356 4.480 0.011 0.000 0.262 32 M C 1.259 177.584 176.300 0.042 0.000 1.067 32 M CA 1.729 57.032 55.300 0.006 0.000 1.124 32 M CB 0.002 32.523 32.600 -0.132 0.000 1.353 32 M HN 0.014 nan 8.290 nan 0.000 0.410 33 F N 0.793 120.786 119.950 0.072 0.000 2.161 33 F HA -0.206 4.327 4.527 0.010 0.000 0.300 33 F C 2.163 177.979 175.800 0.026 0.000 1.089 33 F CA 1.294 59.322 58.000 0.047 0.000 1.282 33 F CB -1.123 37.880 39.000 0.004 0.000 1.010 33 F HN 0.171 nan 8.300 nan 0.000 0.485 34 L N -1.560 119.757 121.223 0.156 0.000 2.127 34 L HA -0.114 4.233 4.340 0.011 0.000 0.203 34 L C 2.398 179.230 176.870 -0.063 0.000 1.080 34 L CA 0.929 55.797 54.840 0.047 0.000 0.768 34 L CB -0.523 41.545 42.059 0.015 0.000 0.924 34 L HN 0.007 nan 8.230 nan 0.000 0.444 35 S N -0.674 114.915 115.700 -0.185 0.000 2.395 35 S HA 0.032 4.508 4.470 0.011 0.000 0.225 35 S C 0.282 174.446 174.600 -0.726 0.000 1.027 35 S CA 0.812 58.690 58.200 -0.536 0.000 0.965 35 S CB 0.057 62.768 63.200 -0.815 0.000 0.812 35 S HN 0.177 nan 8.310 nan 0.000 0.482 36 F N 0.950 120.943 119.950 0.072 0.000 2.531 36 F HA 0.400 4.933 4.527 0.011 0.000 0.333 36 F C -2.265 173.600 175.800 0.107 0.000 1.292 36 F CA -2.618 55.427 58.000 0.075 0.000 1.184 36 F CB 0.951 39.989 39.000 0.064 0.000 1.426 36 F HN -0.031 nan 8.300 nan 0.000 0.559 37 P HA -0.167 nan 4.420 nan 0.000 0.219 37 P C 1.731 179.141 177.300 0.183 0.000 1.146 37 P CA 1.609 64.815 63.100 0.177 0.000 0.808 37 P CB -0.232 31.532 31.700 0.107 0.000 0.779 38 T N -3.288 111.373 114.554 0.178 0.000 2.897 38 T HA -0.162 4.195 4.350 0.011 0.000 0.271 38 T C 1.591 176.390 174.700 0.166 0.000 1.084 38 T CA 1.901 64.087 62.100 0.143 0.000 1.123 38 T CB -1.826 67.111 68.868 0.114 0.000 0.865 38 T HN 0.272 nan 8.240 nan 0.000 0.496 39 T N -0.171 114.524 114.554 0.236 0.000 3.035 39 T HA 0.098 4.454 4.350 0.011 0.000 0.268 39 T C 1.746 176.683 174.700 0.396 0.000 1.109 39 T CA 0.452 62.726 62.100 0.290 0.000 1.119 39 T CB -0.367 68.689 68.868 0.313 0.000 0.900 39 T HN 0.435 nan 8.240 nan 0.000 0.503 40 K N 1.408 121.995 120.400 0.311 0.000 2.283 40 K HA -0.066 4.260 4.320 0.011 0.000 0.202 40 K C 2.616 179.305 176.600 0.148 0.000 1.048 40 K CA 1.570 57.964 56.287 0.178 0.000 0.948 40 K CB -0.500 32.016 32.500 0.027 0.000 0.742 40 K HN 0.668 nan 8.250 nan 0.000 0.458 41 T N -0.924 113.704 114.554 0.124 0.000 2.897 41 T HA -0.109 4.247 4.350 0.011 0.000 0.271 41 T C 1.891 176.606 174.700 0.024 0.000 1.084 41 T CA 1.124 63.263 62.100 0.066 0.000 1.123 41 T CB -0.185 68.714 68.868 0.052 0.000 0.865 41 T HN 0.161 nan 8.240 nan 0.000 0.496 42 A N 0.120 122.955 122.820 0.025 0.000 2.208 42 A HA 0.473 4.800 4.320 0.011 0.000 0.209 42 A C 0.678 177.948 177.584 -0.524 0.000 1.161 42 A CA -0.079 51.808 52.037 -0.249 0.000 0.782 42 A CB -0.394 18.391 19.000 -0.358 0.000 0.816 42 A HN 0.561 nan 8.150 nan 0.000 0.477 43 F N -0.713 119.148 119.950 -0.147 0.000 2.576 43 F HA 0.274 4.807 4.527 0.011 0.000 0.365 43 F C -1.709 173.978 175.800 -0.189 0.000 1.506 43 F CA -1.625 56.157 58.000 -0.365 0.000 1.113 43 F CB 1.113 39.692 39.000 -0.702 0.000 1.293 43 F HN 0.048 nan 8.300 nan 0.000 0.540 44 P HA -0.191 nan 4.420 nan 0.000 0.222 44 P C 1.286 178.691 177.300 0.176 0.000 1.147 44 P CA 1.600 64.769 63.100 0.114 0.000 0.790 44 P CB -0.138 31.616 31.700 0.089 0.000 0.780 45 H N -2.790 116.323 119.070 0.071 0.000 2.548 45 H HA 0.133 4.695 4.556 0.010 0.000 0.268 45 H C 0.367 175.880 175.328 0.308 0.000 0.975 45 H CA -0.328 55.809 56.048 0.147 0.000 1.195 45 H CB -0.873 28.966 29.762 0.129 0.000 1.397 45 H HN 0.002 nan 8.280 nan 0.000 0.572 46 F N 2.284 122.068 119.950 -0.276 0.000 2.371 46 F HA 0.216 4.749 4.527 0.009 0.000 0.329 46 F C 0.770 176.480 175.800 -0.149 0.000 1.107 46 F CA -1.585 56.273 58.000 -0.236 0.000 1.137 46 F CB 0.908 39.741 39.000 -0.278 0.000 1.214 46 F HN 0.015 nan 8.300 nan 0.000 0.536 47 D N 2.490 122.884 120.400 -0.010 0.000 2.312 47 D HA 0.170 4.816 4.640 0.011 0.000 0.252 47 D C 0.293 176.561 176.300 -0.052 0.000 1.150 47 D CA 0.127 54.104 54.000 -0.038 0.000 0.870 47 D CB 0.786 41.545 40.800 -0.067 0.000 1.153 47 D HN 0.495 nan 8.370 nan 0.000 0.457 48 L N 2.611 123.791 121.223 -0.072 0.000 2.728 48 L HA 0.072 4.418 4.340 0.011 0.000 0.238 48 L C 1.084 177.927 176.870 -0.046 0.000 1.143 48 L CA -0.261 54.498 54.840 -0.135 0.000 0.937 48 L CB 0.012 41.892 42.059 -0.300 0.000 1.225 48 L HN 0.310 nan 8.230 nan 0.000 0.507 49 S N -1.698 113.992 115.700 -0.017 0.000 2.580 49 S HA -0.009 4.468 4.470 0.011 0.000 0.266 49 S C 0.124 174.762 174.600 0.063 0.000 1.354 49 S CA -0.446 57.771 58.200 0.028 0.000 1.008 49 S CB 0.431 63.641 63.200 0.017 0.000 0.898 49 S HN 0.270 nan 8.310 nan 0.000 0.555 50 H N 0.471 119.549 119.070 0.013 0.000 3.001 50 H HA 0.365 4.928 4.556 0.011 0.000 0.334 50 H C 1.660 176.997 175.328 0.015 0.000 1.034 50 H CA 1.309 57.371 56.048 0.022 0.000 1.420 50 H CB -0.286 29.486 29.762 0.017 0.000 1.405 50 H HN 1.165 nan 8.280 nan 0.000 0.593 51 G N 3.354 111.743 108.800 -0.685 0.000 2.175 51 G HA2 -0.343 3.623 3.960 0.011 0.000 0.265 51 G HA3 -0.343 3.623 3.960 0.011 0.000 0.265 51 G C 0.557 175.328 174.900 -0.214 0.000 0.979 51 G CA 0.848 45.639 45.100 -0.514 0.000 0.663 51 G HN 1.123 nan 8.290 nan 0.000 0.533 52 S N -0.337 115.280 115.700 -0.138 0.000 2.569 52 S HA 0.559 5.035 4.470 0.011 0.000 0.274 52 S C 1.745 176.279 174.600 -0.110 0.000 1.353 52 S CA 0.603 58.740 58.200 -0.105 0.000 1.023 52 S CB 1.532 64.677 63.200 -0.091 0.000 0.876 52 S HN 1.733 nan 8.310 nan 0.000 0.540 53 A N 1.672 124.422 122.820 -0.116 0.000 2.067 53 A HA 0.031 4.357 4.320 0.011 0.000 0.217 53 A C 2.286 179.774 177.584 -0.160 0.000 1.156 53 A CA 0.996 52.966 52.037 -0.113 0.000 0.683 53 A CB -0.670 18.273 19.000 -0.095 0.000 0.808 53 A HN 0.925 nan 8.150 nan 0.000 0.455 54 Q N -0.553 119.081 119.800 -0.277 0.000 2.083 54 Q HA -0.075 4.271 4.340 0.011 0.000 0.198 54 Q C 2.078 177.865 176.000 -0.354 0.000 0.969 54 Q CA 1.500 56.980 55.803 -0.538 0.000 0.838 54 Q CB -0.196 27.886 28.738 -1.094 0.000 0.900 54 Q HN 0.486 nan 8.270 nan 0.000 0.436 55 V N 1.380 121.207 119.914 -0.145 0.000 2.295 55 V HA -0.288 3.839 4.120 0.011 0.000 0.246 55 V C 2.062 178.216 176.094 0.099 0.000 1.049 55 V CA 1.766 64.138 62.300 0.119 0.000 1.024 55 V CB -0.517 31.399 31.823 0.155 0.000 0.648 55 V HN 0.301 nan 8.190 nan 0.000 0.447 56 K N 0.339 120.749 120.400 0.016 0.000 2.015 56 K HA -0.208 4.119 4.320 0.011 0.000 0.216 56 K C 2.265 178.888 176.600 0.039 0.000 1.052 56 K CA 1.866 58.161 56.287 0.014 0.000 0.937 56 K CB -0.868 31.619 32.500 -0.022 0.000 0.719 56 K HN 0.563 nan 8.250 nan 0.000 0.446 57 G N 0.312 109.129 108.800 0.028 0.000 2.418 57 G HA2 -0.300 3.667 3.960 0.011 0.000 0.217 57 G HA3 -0.300 3.667 3.960 0.011 0.000 0.217 57 G C 1.343 176.328 174.900 0.141 0.000 1.158 57 G CA 1.281 46.416 45.100 0.057 0.000 0.771 57 G HN 0.361 nan 8.290 nan 0.000 0.545 58 H N 0.848 119.981 119.070 0.106 0.000 2.389 58 H HA 0.037 4.599 4.556 0.009 0.000 0.299 58 H C 2.675 178.110 175.328 0.179 0.000 1.081 58 H CA 1.630 57.811 56.048 0.221 0.000 1.345 58 H CB -0.605 29.417 29.762 0.434 0.000 1.393 58 H HN 0.213 nan 8.280 nan 0.000 0.520 59 G N 0.580 109.406 108.800 0.043 0.000 2.440 59 G HA2 -0.337 3.629 3.960 0.011 0.000 0.218 59 G HA3 -0.337 3.629 3.960 0.011 0.000 0.218 59 G C 1.748 176.652 174.900 0.006 0.000 1.154 59 G CA 0.878 45.976 45.100 -0.002 0.000 0.767 59 G HN 0.432 nan 8.290 nan 0.000 0.552 60 K N 0.402 120.819 120.400 0.027 0.000 2.057 60 K HA -0.082 4.244 4.320 0.011 0.000 0.207 60 K C 2.519 179.149 176.600 0.049 0.000 1.049 60 K CA 1.356 57.666 56.287 0.038 0.000 0.931 60 K CB -0.152 32.368 32.500 0.035 0.000 0.714 60 K HN 0.225 nan 8.250 nan 0.000 0.440 61 K N 0.086 120.510 120.400 0.040 0.000 2.002 61 K HA -0.107 4.219 4.320 0.011 0.000 0.209 61 K C 2.016 178.641 176.600 0.042 0.000 1.048 61 K CA 1.497 57.822 56.287 0.062 0.000 0.930 61 K CB -0.099 32.474 32.500 0.122 0.000 0.714 61 K HN -0.050 nan 8.250 nan 0.000 0.438 62 V N 1.356 121.243 119.914 -0.044 0.000 2.287 62 V HA -0.304 3.822 4.120 0.011 0.000 0.248 62 V C 2.318 178.467 176.094 0.092 0.000 1.053 62 V CA 2.143 64.443 62.300 0.001 0.000 1.027 62 V CB -0.826 30.957 31.823 -0.067 0.000 0.646 62 V HN 0.408 nan 8.190 nan 0.000 0.447 63 A N 0.001 122.898 122.820 0.129 0.000 1.902 63 A HA -0.262 4.065 4.320 0.011 0.000 0.217 63 A C 1.963 179.716 177.584 0.282 0.000 1.181 63 A CA 2.136 54.333 52.037 0.267 0.000 0.623 63 A CB -0.656 18.474 19.000 0.217 0.000 0.818 63 A HN 0.556 nan 8.150 nan 0.000 0.443 64 D N 0.057 120.562 120.400 0.175 0.000 2.144 64 D HA -0.013 4.634 4.640 0.011 0.000 0.200 64 D C 2.186 178.564 176.300 0.129 0.000 0.978 64 D CA 1.465 55.559 54.000 0.157 0.000 0.833 64 D CB -0.462 40.402 40.800 0.107 0.000 0.961 64 D HN 0.428 nan 8.370 nan 0.000 0.470 65 A N 0.525 123.404 122.820 0.098 0.000 1.972 65 A HA -0.107 4.219 4.320 0.011 0.000 0.219 65 A C 2.320 179.925 177.584 0.034 0.000 1.169 65 A CA 0.826 52.900 52.037 0.061 0.000 0.635 65 A CB -0.683 18.352 19.000 0.058 0.000 0.810 65 A HN 0.204 nan 8.150 nan 0.000 0.446 66 L N -0.876 120.366 121.223 0.032 0.000 2.056 66 L HA -0.153 4.194 4.340 0.011 0.000 0.207 66 L C 2.786 179.556 176.870 -0.166 0.000 1.078 66 L CA 1.752 56.530 54.840 -0.103 0.000 0.749 66 L CB -0.997 40.919 42.059 -0.237 0.000 0.901 66 L HN 0.334 nan 8.230 nan 0.000 0.433 67 T N -0.623 113.972 114.554 0.069 0.000 2.720 67 T HA -0.214 4.143 4.350 0.011 0.000 0.268 67 T C 1.692 176.461 174.700 0.116 0.000 1.037 67 T CA 1.811 64.031 62.100 0.199 0.000 1.144 67 T CB -0.365 68.760 68.868 0.429 0.000 0.864 67 T HN 0.269 nan 8.240 nan 0.000 0.444 68 N N 1.278 120.045 118.700 0.111 0.000 2.166 68 N HA -0.042 4.705 4.740 0.011 0.000 0.186 68 N C 1.849 177.450 175.510 0.152 0.000 1.019 68 N CA 1.432 54.555 53.050 0.122 0.000 0.856 68 N CB -0.410 38.099 38.487 0.037 0.000 0.993 68 N HN 0.388 nan 8.380 nan 0.000 0.426 69 A N -0.393 122.481 122.820 0.090 0.000 1.968 69 A HA 0.004 4.331 4.320 0.011 0.000 0.217 69 A C 2.337 180.038 177.584 0.195 0.000 1.169 69 A CA 1.179 53.294 52.037 0.130 0.000 0.638 69 A CB -0.587 18.459 19.000 0.075 0.000 0.812 69 A HN 0.166 nan 8.150 nan 0.000 0.446 70 V N -0.196 119.765 119.914 0.078 0.000 2.427 70 V HA -0.197 3.929 4.120 0.011 0.000 0.248 70 V C 2.958 179.052 176.094 -0.000 0.000 1.051 70 V CA 1.772 64.020 62.300 -0.086 0.000 1.048 70 V CB -1.038 30.622 31.823 -0.273 0.000 0.666 70 V HN 0.579 nan 8.190 nan 0.000 0.456 71 A N -0.956 121.908 122.820 0.072 0.000 2.066 71 A HA -0.147 4.179 4.320 0.011 0.000 0.218 71 A C 1.526 179.061 177.584 -0.082 0.000 1.157 71 A CA 1.318 53.375 52.037 0.032 0.000 0.670 71 A CB -0.511 18.548 19.000 0.099 0.000 0.804 71 A HN 0.714 nan 8.150 nan 0.000 0.453 72 H N -1.976 117.109 119.070 0.025 0.000 2.467 72 H HA 0.301 4.864 4.556 0.013 0.000 0.275 72 H C 1.111 176.460 175.328 0.035 0.000 1.131 72 H CA 0.039 56.102 56.048 0.026 0.000 0.989 72 H CB 0.462 30.239 29.762 0.025 0.000 1.696 72 H HN 0.129 nan 8.280 nan 0.000 0.574 73 V N 0.119 120.095 119.914 0.104 0.000 2.720 73 V HA -0.195 3.931 4.120 0.011 0.000 0.256 73 V C 1.150 177.290 176.094 0.077 0.000 1.082 73 V CA 1.991 64.355 62.300 0.106 0.000 1.101 73 V CB 0.061 31.914 31.823 0.051 0.000 0.693 73 V HN 0.540 nan 8.190 nan 0.000 0.479 74 D N -0.514 119.915 120.400 0.049 0.000 2.355 74 D HA 0.008 4.654 4.640 0.011 0.000 0.218 74 D C 0.652 176.979 176.300 0.045 0.000 1.004 74 D CA 0.845 54.867 54.000 0.036 0.000 0.880 74 D CB 0.329 41.138 40.800 0.015 0.000 0.911 74 D HN 0.582 nan 8.370 nan 0.000 0.528 75 D N -0.520 119.923 120.400 0.072 0.000 2.865 75 D HA 0.136 4.782 4.640 0.011 0.000 0.347 75 D C 1.455 177.800 176.300 0.076 0.000 1.498 75 D CA -0.099 53.947 54.000 0.076 0.000 0.787 75 D CB 0.101 40.964 40.800 0.106 0.000 1.190 75 D HN -0.194 nan 8.370 nan 0.000 0.445 76 M N 0.145 119.778 119.600 0.056 0.000 2.080 76 M HA -0.048 4.439 4.480 0.011 0.000 0.260 76 M C -0.827 175.468 176.300 -0.009 0.000 1.068 76 M CA 1.909 57.225 55.300 0.027 0.000 1.109 76 M CB -0.977 31.625 32.600 0.005 0.000 1.342 76 M HN 0.105 nan 8.290 nan 0.000 0.405 77 P HA -0.136 nan 4.420 nan 0.000 0.216 77 P C 0.591 177.881 177.300 -0.016 0.000 1.153 77 P CA 1.488 64.574 63.100 -0.023 0.000 0.858 77 P CB -0.155 31.535 31.700 -0.017 0.000 0.789 78 N N -1.067 117.632 118.700 -0.002 0.000 2.171 78 N HA -0.051 4.696 4.740 0.011 0.000 0.184 78 N C 1.715 177.208 175.510 -0.028 0.000 1.021 78 N CA 1.246 54.294 53.050 -0.002 0.000 0.854 78 N CB -0.802 37.695 38.487 0.017 0.000 0.994 78 N HN -0.017 nan 8.380 nan 0.000 0.426 79 A N 0.021 122.813 122.820 -0.048 0.000 2.015 79 A HA 0.016 4.342 4.320 0.011 0.000 0.219 79 A C 1.577 179.095 177.584 -0.110 0.000 1.163 79 A CA 0.971 52.919 52.037 -0.149 0.000 0.646 79 A CB -0.323 18.526 19.000 -0.252 0.000 0.806 79 A HN 0.254 nan 8.150 nan 0.000 0.448 80 L N 0.318 121.502 121.223 -0.065 0.000 2.769 80 L HA 0.035 4.382 4.340 0.011 0.000 0.240 80 L C 2.265 179.120 176.870 -0.025 0.000 1.163 80 L CA 0.529 55.341 54.840 -0.048 0.000 0.962 80 L CB 0.033 42.053 42.059 -0.064 0.000 1.258 80 L HN 0.514 nan 8.230 nan 0.000 0.513 81 S N 0.815 116.503 115.700 -0.020 0.000 2.359 81 S HA -0.294 4.182 4.470 0.011 0.000 0.223 81 S C 2.213 176.823 174.600 0.017 0.000 1.039 81 S CA 1.242 59.440 58.200 -0.003 0.000 1.042 81 S CB -0.446 62.756 63.200 0.003 0.000 0.915 81 S HN 0.390 nan 8.310 nan 0.000 0.439 82 A N 1.801 124.634 122.820 0.023 0.000 1.940 82 A HA 0.077 4.403 4.320 0.011 0.000 0.219 82 A C 2.382 180.008 177.584 0.071 0.000 1.176 82 A CA 1.570 53.633 52.037 0.043 0.000 0.631 82 A CB -0.861 18.161 19.000 0.037 0.000 0.814 82 A HN 0.560 nan 8.150 nan 0.000 0.446 83 L N -0.983 120.289 121.223 0.081 0.000 2.156 83 L HA -0.099 4.248 4.340 0.011 0.000 0.208 83 L C 2.897 179.891 176.870 0.207 0.000 1.095 83 L CA 1.287 56.230 54.840 0.171 0.000 0.770 83 L CB -0.315 41.825 42.059 0.135 0.000 0.914 83 L HN 0.534 nan 8.230 nan 0.000 0.439 84 S N -0.240 115.504 115.700 0.072 0.000 2.368 84 S HA -0.195 4.282 4.470 0.011 0.000 0.224 84 S C 1.596 176.203 174.600 0.012 0.000 1.029 84 S CA 1.508 59.725 58.200 0.029 0.000 0.988 84 S CB -0.104 63.083 63.200 -0.021 0.000 0.838 84 S HN 0.386 nan 8.310 nan 0.000 0.462 85 D N 1.046 121.446 120.400 0.001 0.000 2.097 85 D HA -0.061 4.586 4.640 0.011 0.000 0.197 85 D C 1.955 178.225 176.300 -0.050 0.000 0.984 85 D CA 0.929 54.897 54.000 -0.053 0.000 0.826 85 D CB -0.601 40.247 40.800 0.081 0.000 0.973 85 D HN 0.367 nan 8.370 nan 0.000 0.460 86 L N 0.696 121.946 121.223 0.045 0.000 2.012 86 L HA -0.212 4.134 4.340 0.011 0.000 0.210 86 L C 2.052 178.891 176.870 -0.052 0.000 1.073 86 L CA 1.982 56.832 54.840 0.016 0.000 0.748 86 L CB -0.646 41.437 42.059 0.040 0.000 0.891 86 L HN 0.042 nan 8.230 nan 0.000 0.431 87 H N -0.696 118.373 119.070 -0.001 0.000 2.357 87 H HA 0.027 4.588 4.556 0.008 0.000 0.301 87 H C 2.152 177.344 175.328 -0.226 0.000 1.082 87 H CA 1.597 57.675 56.048 0.050 0.000 1.342 87 H CB -0.453 29.481 29.762 0.286 0.000 1.389 87 H HN 0.508 nan 8.280 nan 0.000 0.511 88 A N 0.184 122.822 122.820 -0.305 0.000 1.929 88 A HA -0.139 4.188 4.320 0.011 0.000 0.216 88 A C 1.462 178.710 177.584 -0.560 0.000 1.176 88 A CA 1.548 53.099 52.037 -0.811 0.000 0.628 88 A CB -0.161 18.439 19.000 -0.666 0.000 0.816 88 A HN 0.449 nan 8.150 nan 0.000 0.444 89 H N -1.513 117.444 119.070 -0.187 0.000 2.604 89 H HA 0.159 4.719 4.556 0.006 0.000 0.273 89 H C 1.795 177.047 175.328 -0.127 0.000 0.971 89 H CA 1.327 57.292 56.048 -0.139 0.000 1.249 89 H CB 0.281 29.994 29.762 -0.082 0.000 1.449 89 H HN 0.640 nan 8.280 nan 0.000 0.512 90 K N 0.789 121.169 120.400 -0.032 0.000 2.313 90 K HA 0.109 4.435 4.320 0.011 0.000 0.215 90 K C 1.790 178.322 176.600 -0.113 0.000 1.109 90 K CA 0.108 56.357 56.287 -0.063 0.000 0.895 90 K CB 0.206 32.670 32.500 -0.059 0.000 1.234 90 K HN 0.002 nan 8.250 nan 0.000 0.463 91 L N 0.988 122.119 121.223 -0.154 0.000 2.044 91 L HA 0.075 4.421 4.340 0.011 0.000 0.205 91 L C 0.598 177.391 176.870 -0.128 0.000 1.075 91 L CA 0.783 55.519 54.840 -0.173 0.000 0.747 91 L CB -0.305 41.602 42.059 -0.255 0.000 0.903 91 L HN 0.276 nan 8.230 nan 0.000 0.435 92 R N -0.378 120.042 120.500 -0.134 0.000 3.336 92 R HA -0.131 4.215 4.340 0.011 0.000 0.260 92 R C -0.638 175.702 176.300 0.067 0.000 1.032 92 R CA -0.217 55.807 56.100 -0.128 0.000 0.693 92 R CB -2.132 28.087 30.300 -0.135 0.000 1.134 92 R HN 0.089 nan 8.270 nan 0.000 0.433 93 V N 1.030 121.062 119.914 0.196 0.000 2.637 93 V HA -0.003 4.124 4.120 0.011 0.000 0.296 93 V C 1.190 177.490 176.094 0.343 0.000 1.046 93 V CA -0.099 62.318 62.300 0.195 0.000 1.066 93 V CB 1.252 33.177 31.823 0.170 0.000 0.968 93 V HN 0.208 nan 8.190 nan 0.000 0.483 94 D N 6.089 126.604 120.400 0.191 0.000 2.450 94 D HA 0.062 4.708 4.640 0.011 0.000 0.247 94 D C -1.540 174.865 176.300 0.176 0.000 1.162 94 D CA -1.252 52.855 54.000 0.178 0.000 0.879 94 D CB 1.848 42.704 40.800 0.093 0.000 1.163 94 D HN 0.269 nan 8.370 nan 0.000 0.472 95 P HA -0.181 nan 4.420 nan 0.000 0.218 95 P C 1.444 178.838 177.300 0.156 0.000 1.150 95 P CA 0.633 63.788 63.100 0.091 0.000 0.841 95 P CB 0.292 31.912 31.700 -0.134 0.000 0.784 96 V N -0.921 119.033 119.914 0.067 0.000 2.913 96 V HA -0.206 3.920 4.120 0.011 0.000 0.260 96 V C 1.629 177.723 176.094 0.000 0.000 1.098 96 V CA 1.786 64.098 62.300 0.020 0.000 1.121 96 V CB -1.443 30.378 31.823 -0.005 0.000 0.714 96 V HN 0.234 nan 8.190 nan 0.000 0.487 97 N N -0.635 118.065 118.700 -0.001 0.000 2.463 97 N HA 0.030 4.777 4.740 0.011 0.000 0.181 97 N C 1.480 176.895 175.510 -0.158 0.000 1.078 97 N CA 0.550 53.536 53.050 -0.107 0.000 0.902 97 N CB -0.111 38.292 38.487 -0.140 0.000 0.970 97 N HN 0.410 nan 8.380 nan 0.000 0.451 98 F N 1.515 121.432 119.950 -0.055 0.000 2.186 98 F HA 0.000 4.533 4.527 0.010 0.000 0.299 98 F C 2.118 177.879 175.800 -0.065 0.000 1.090 98 F CA 0.910 58.873 58.000 -0.062 0.000 1.307 98 F CB 0.024 38.962 39.000 -0.103 0.000 1.019 98 F HN -0.082 nan 8.300 nan 0.000 0.489 99 K N 0.270 120.716 120.400 0.076 0.000 2.097 99 K HA -0.139 4.188 4.320 0.011 0.000 0.206 99 K C 1.959 178.536 176.600 -0.039 0.000 1.049 99 K CA 1.282 57.574 56.287 0.008 0.000 0.933 99 K CB -0.406 32.071 32.500 -0.040 0.000 0.717 99 K HN 0.315 nan 8.250 nan 0.000 0.442 100 L N 0.436 121.574 121.223 -0.141 0.000 2.072 100 L HA -0.151 4.195 4.340 0.011 0.000 0.205 100 L C 2.416 179.265 176.870 -0.035 0.000 1.079 100 L CA 0.465 55.145 54.840 -0.266 0.000 0.752 100 L CB -0.441 41.304 42.059 -0.523 0.000 0.906 100 L HN 0.128 nan 8.230 nan 0.000 0.436 101 L N -0.774 120.431 121.223 -0.029 0.000 2.093 101 L HA -0.112 4.235 4.340 0.011 0.000 0.208 101 L C 2.534 179.435 176.870 0.051 0.000 1.085 101 L CA 1.561 56.404 54.840 0.005 0.000 0.755 101 L CB -0.435 41.603 42.059 -0.035 0.000 0.904 101 L HN 0.056 nan 8.230 nan 0.000 0.435 102 S N -1.056 114.685 115.700 0.069 0.000 2.353 102 S HA -0.289 4.187 4.470 0.011 0.000 0.222 102 S C 1.942 176.620 174.600 0.130 0.000 1.035 102 S CA 1.509 59.765 58.200 0.094 0.000 1.025 102 S CB -0.584 62.669 63.200 0.089 0.000 0.902 102 S HN 0.807 nan 8.310 nan 0.000 0.440 103 H N 0.588 119.697 119.070 0.064 0.000 2.319 103 H HA -0.129 4.433 4.556 0.010 0.000 0.297 103 H C 2.053 177.442 175.328 0.102 0.000 1.097 103 H CA 2.035 58.142 56.048 0.098 0.000 1.285 103 H CB -0.799 29.021 29.762 0.098 0.000 1.368 103 H HN 0.396 nan 8.280 nan 0.000 0.495 104 C N 0.271 119.554 119.300 -0.030 0.000 2.432 104 C HA -0.020 4.447 4.460 0.011 0.000 0.282 104 C C 2.645 177.585 174.990 -0.083 0.000 1.388 104 C CA 0.281 59.242 59.018 -0.095 0.000 1.777 104 C CB -1.044 26.716 27.740 0.033 0.000 1.882 104 C HN 0.554 nan 8.230 nan 0.000 0.520 105 L N 0.104 121.319 121.223 -0.013 0.000 2.179 105 L HA 0.080 4.426 4.340 0.011 0.000 0.208 105 L C 2.249 179.127 176.870 0.012 0.000 1.096 105 L CA 1.534 56.400 54.840 0.042 0.000 0.779 105 L CB -1.138 40.995 42.059 0.124 0.000 0.922 105 L HN 0.358 nan 8.230 nan 0.000 0.443 106 L N -1.667 119.546 121.223 -0.017 0.000 2.109 106 L HA -0.130 4.216 4.340 0.011 0.000 0.207 106 L C 2.411 179.114 176.870 -0.278 0.000 1.086 106 L CA 0.445 55.264 54.840 -0.035 0.000 0.760 106 L CB -0.259 41.852 42.059 0.086 0.000 0.910 106 L HN 0.018 nan 8.230 nan 0.000 0.437 107 V N -0.665 119.059 119.914 -0.316 0.000 2.427 107 V HA -0.252 3.874 4.120 0.011 0.000 0.248 107 V C 2.499 178.398 176.094 -0.324 0.000 1.051 107 V CA 2.156 64.243 62.300 -0.356 0.000 1.048 107 V CB -0.547 31.070 31.823 -0.343 0.000 0.666 107 V HN 0.454 nan 8.190 nan 0.000 0.456 108 T N 0.242 114.655 114.554 -0.235 0.000 2.821 108 T HA -0.053 4.304 4.350 0.011 0.000 0.267 108 T C 1.845 176.377 174.700 -0.280 0.000 1.046 108 T CA 1.295 63.275 62.100 -0.199 0.000 1.139 108 T CB -0.177 68.625 68.868 -0.111 0.000 0.871 108 T HN 0.287 nan 8.240 nan 0.000 0.454 109 L N 0.715 121.776 121.223 -0.270 0.000 2.044 109 L HA 0.008 4.354 4.340 0.011 0.000 0.205 109 L C 3.087 179.670 176.870 -0.477 0.000 1.075 109 L CA 1.105 55.785 54.840 -0.267 0.000 0.747 109 L CB -0.726 41.308 42.059 -0.042 0.000 0.903 109 L HN 0.206 nan 8.230 nan 0.000 0.435 110 A N 0.235 122.503 122.820 -0.920 0.000 1.948 110 A HA -0.259 4.068 4.320 0.011 0.000 0.220 110 A C 2.438 179.704 177.584 -0.529 0.000 1.177 110 A CA 2.037 53.390 52.037 -1.140 0.000 0.636 110 A CB -0.689 17.514 19.000 -1.329 0.000 0.815 110 A HN 0.449 nan 8.150 nan 0.000 0.449 111 A N -2.388 120.157 122.820 -0.458 0.000 2.016 111 A HA -0.060 4.267 4.320 0.011 0.000 0.217 111 A C 1.928 179.223 177.584 -0.482 0.000 1.162 111 A CA 1.292 53.071 52.037 -0.429 0.000 0.662 111 A CB -0.520 18.202 19.000 -0.463 0.000 0.812 111 A HN 0.673 nan 8.150 nan 0.000 0.450 112 H N -1.705 117.144 119.070 -0.368 0.000 2.740 112 H HA 0.352 4.914 4.556 0.011 0.000 0.265 112 H C -0.193 175.026 175.328 -0.181 0.000 0.978 112 H CA 0.352 56.203 56.048 -0.329 0.000 1.198 112 H CB 0.548 29.911 29.762 -0.665 0.000 1.467 112 H HN 0.278 nan 8.280 nan 0.000 0.511 113 L N 2.406 123.589 121.223 -0.066 0.000 2.678 113 L HA 0.194 4.541 4.340 0.011 0.000 0.250 113 L C -1.820 175.071 176.870 0.034 0.000 1.455 113 L CA -1.257 53.592 54.840 0.015 0.000 0.823 113 L CB 1.573 43.669 42.059 0.062 0.000 1.107 113 L HN -0.061 nan 8.230 nan 0.000 0.514 114 P HA -0.191 nan 4.420 nan 0.000 0.215 114 P C 1.515 178.861 177.300 0.075 0.000 1.157 114 P CA 1.496 64.612 63.100 0.027 0.000 0.868 114 P CB 0.438 32.132 31.700 -0.009 0.000 0.788 115 A N -0.218 122.636 122.820 0.057 0.000 2.019 115 A HA -0.166 4.160 4.320 0.011 0.000 0.219 115 A C 1.958 179.588 177.584 0.077 0.000 1.164 115 A CA 1.604 53.676 52.037 0.058 0.000 0.644 115 A CB -1.060 17.965 19.000 0.041 0.000 0.805 115 A HN 0.155 nan 8.150 nan 0.000 0.449 116 E N -1.871 118.390 120.200 0.102 0.000 2.447 116 E HA 0.149 4.506 4.350 0.011 0.000 0.195 116 E C 0.001 176.698 176.600 0.162 0.000 1.028 116 E CA -0.101 56.368 56.400 0.114 0.000 0.876 116 E CB 0.014 29.784 29.700 0.117 0.000 0.885 116 E HN 0.526 nan 8.360 nan 0.000 0.500 117 F N 2.382 122.340 119.950 0.014 0.000 2.606 117 F HA 0.153 4.687 4.527 0.010 0.000 0.347 117 F C 0.336 176.155 175.800 0.032 0.000 1.207 117 F CA -0.628 57.379 58.000 0.011 0.000 1.306 117 F CB -0.445 38.533 39.000 -0.037 0.000 1.657 117 F HN -0.197 nan 8.300 nan 0.000 0.606 118 T N 0.563 115.070 114.554 -0.078 0.000 2.788 118 T HA 0.257 4.614 4.350 0.011 0.000 0.287 118 T C -1.649 172.946 174.700 -0.175 0.000 1.007 118 T CA -1.557 60.498 62.100 -0.075 0.000 1.005 118 T CB 1.171 70.020 68.868 -0.033 0.000 1.012 118 T HN 0.109 nan 8.240 nan 0.000 0.530 119 P HA 0.004 nan 4.420 nan 0.000 0.218 119 P C 1.543 178.781 177.300 -0.104 0.000 1.148 119 P CA 1.333 64.381 63.100 -0.087 0.000 0.822 119 P CB -0.283 31.392 31.700 -0.042 0.000 0.784 120 A N -0.845 121.928 122.820 -0.079 0.000 1.929 120 A HA -0.090 4.237 4.320 0.011 0.000 0.216 120 A C 2.276 179.819 177.584 -0.068 0.000 1.176 120 A CA 1.356 53.355 52.037 -0.063 0.000 0.628 120 A CB -1.487 17.489 19.000 -0.040 0.000 0.816 120 A HN 0.037 nan 8.150 nan 0.000 0.444 121 V N -0.702 119.156 119.914 -0.093 0.000 2.548 121 V HA -0.226 3.900 4.120 0.011 0.000 0.249 121 V C 2.331 178.356 176.094 -0.116 0.000 1.055 121 V CA 2.019 64.270 62.300 -0.082 0.000 1.065 121 V CB -0.932 30.851 31.823 -0.066 0.000 0.681 121 V HN 0.849 nan 8.190 nan 0.000 0.462 122 H N 0.268 119.059 119.070 -0.465 0.000 2.321 122 H HA -0.165 4.397 4.556 0.010 0.000 0.300 122 H C 2.282 177.517 175.328 -0.154 0.000 1.087 122 H CA 1.380 57.103 56.048 -0.542 0.000 1.319 122 H CB 0.129 29.437 29.762 -0.757 0.000 1.379 122 H HN 0.413 nan 8.280 nan 0.000 0.501 123 A N 0.229 123.011 122.820 -0.064 0.000 1.883 123 A HA -0.197 4.129 4.320 0.011 0.000 0.217 123 A C 2.601 180.196 177.584 0.019 0.000 1.186 123 A CA 1.981 53.977 52.037 -0.069 0.000 0.624 123 A CB -0.897 18.051 19.000 -0.086 0.000 0.822 123 A HN 0.498 nan 8.150 nan 0.000 0.444 124 S N -0.289 115.426 115.700 0.025 0.000 2.368 124 S HA -0.065 4.411 4.470 0.011 0.000 0.225 124 S C 1.846 176.518 174.600 0.120 0.000 1.030 124 S CA 1.392 59.622 58.200 0.051 0.000 0.999 124 S CB -0.439 62.773 63.200 0.020 0.000 0.844 124 S HN 0.487 nan 8.310 nan 0.000 0.459 125 L N 1.066 122.378 121.223 0.149 0.000 2.046 125 L HA -0.154 4.193 4.340 0.011 0.000 0.208 125 L C 2.381 179.417 176.870 0.277 0.000 1.077 125 L CA 1.405 56.396 54.840 0.250 0.000 0.747 125 L CB -0.552 41.680 42.059 0.287 0.000 0.896 125 L HN 0.264 nan 8.230 nan 0.000 0.432 126 D N 0.187 120.728 120.400 0.234 0.000 2.123 126 D HA -0.201 4.445 4.640 0.011 0.000 0.196 126 D C 2.172 178.549 176.300 0.128 0.000 0.992 126 D CA 1.381 55.497 54.000 0.193 0.000 0.833 126 D CB 0.165 41.066 40.800 0.168 0.000 0.954 126 D HN 0.091 nan 8.370 nan 0.000 0.455 127 K N -0.980 119.489 120.400 0.115 0.000 2.097 127 K HA -0.116 4.210 4.320 0.011 0.000 0.206 127 K C 2.027 178.694 176.600 0.112 0.000 1.049 127 K CA 0.923 57.261 56.287 0.085 0.000 0.933 127 K CB -0.297 32.245 32.500 0.070 0.000 0.717 127 K HN 0.210 nan 8.250 nan 0.000 0.442 128 F N 1.704 121.655 119.950 0.001 0.000 2.113 128 F HA -0.127 4.405 4.527 0.010 0.000 0.297 128 F C 1.676 177.458 175.800 -0.029 0.000 1.103 128 F CA 1.246 59.233 58.000 -0.022 0.000 1.248 128 F CB -0.261 38.722 39.000 -0.027 0.000 0.999 128 F HN -0.126 nan 8.300 nan 0.000 0.475 129 L N 0.205 121.359 121.223 -0.115 0.000 2.083 129 L HA -0.192 4.154 4.340 0.011 0.000 0.209 129 L C 2.815 179.572 176.870 -0.188 0.000 1.083 129 L CA 1.149 55.850 54.840 -0.231 0.000 0.752 129 L CB -1.235 40.823 42.059 -0.001 0.000 0.899 129 L HN 0.298 nan 8.230 nan 0.000 0.433 130 A N -0.453 122.312 122.820 -0.092 0.000 1.933 130 A HA -0.172 4.155 4.320 0.011 0.000 0.218 130 A C 2.473 179.969 177.584 -0.146 0.000 1.175 130 A CA 2.050 54.034 52.037 -0.088 0.000 0.628 130 A CB -0.443 18.533 19.000 -0.040 0.000 0.814 130 A HN 0.435 nan 8.150 nan 0.000 0.444 131 S N -0.417 115.182 115.700 -0.169 0.000 2.395 131 S HA -0.066 4.411 4.470 0.011 0.000 0.225 131 S C 1.822 176.274 174.600 -0.246 0.000 1.027 131 S CA 1.075 59.173 58.200 -0.170 0.000 0.965 131 S CB -0.467 62.665 63.200 -0.113 0.000 0.812 131 S HN 0.308 nan 8.310 nan 0.000 0.482 132 V N 2.163 121.853 119.914 -0.373 0.000 2.287 132 V HA -0.202 3.924 4.120 0.011 0.000 0.248 132 V C 2.554 178.456 176.094 -0.320 0.000 1.053 132 V CA 2.026 64.095 62.300 -0.384 0.000 1.027 132 V CB -0.996 30.508 31.823 -0.532 0.000 0.646 132 V HN 0.443 nan 8.190 nan 0.000 0.447 133 S N -0.505 115.017 115.700 -0.297 0.000 2.370 133 S HA -0.228 4.248 4.470 0.011 0.000 0.226 133 S C 2.082 176.396 174.600 -0.476 0.000 1.033 133 S CA 2.054 60.018 58.200 -0.392 0.000 1.011 133 S CB -0.453 62.613 63.200 -0.224 0.000 0.852 133 S HN 0.707 nan 8.310 nan 0.000 0.457 134 T N 1.888 116.254 114.554 -0.314 0.000 2.720 134 T HA -0.071 4.286 4.350 0.011 0.000 0.268 134 T C 1.909 176.450 174.700 -0.266 0.000 1.037 134 T CA 1.261 63.200 62.100 -0.268 0.000 1.144 134 T CB -0.423 68.339 68.868 -0.178 0.000 0.864 134 T HN 0.180 nan 8.240 nan 0.000 0.444 135 V N 1.528 121.297 119.914 -0.241 0.000 2.343 135 V HA -0.092 4.035 4.120 0.011 0.000 0.247 135 V C 2.385 178.341 176.094 -0.229 0.000 1.051 135 V CA 1.447 63.630 62.300 -0.196 0.000 1.036 135 V CB -0.595 31.130 31.823 -0.164 0.000 0.654 135 V HN 0.471 nan 8.190 nan 0.000 0.451 136 L N 0.569 121.586 121.223 -0.344 0.000 2.465 136 L HA -0.066 4.281 4.340 0.011 0.000 0.224 136 L C 2.038 178.679 176.870 -0.382 0.000 1.145 136 L CA 1.626 56.237 54.840 -0.381 0.000 0.834 136 L CB -0.707 41.028 42.059 -0.540 0.000 0.944 136 L HN 0.581 nan 8.230 nan 0.000 0.451 137 T N -5.757 108.499 114.554 -0.498 0.000 3.085 137 T HA 0.057 4.413 4.350 0.011 0.000 0.264 137 T C 1.602 176.165 174.700 -0.227 0.000 1.019 137 T CA 0.338 62.109 62.100 -0.548 0.000 0.910 137 T CB 0.202 68.566 68.868 -0.841 0.000 1.059 137 T HN 0.258 nan 8.240 nan 0.000 0.542 138 S N 1.886 117.506 115.700 -0.132 0.000 2.481 138 S HA 0.073 4.549 4.470 0.011 0.000 0.231 138 S C 1.385 175.987 174.600 0.003 0.000 0.996 138 S CA 0.043 58.200 58.200 -0.072 0.000 0.942 138 S CB -0.420 62.736 63.200 -0.074 0.000 0.768 138 S HN 0.573 nan 8.310 nan 0.000 0.520 139 K N -0.228 120.203 120.400 0.052 0.000 2.498 139 K HA 0.275 4.601 4.320 0.011 0.000 0.207 139 K C 0.042 176.698 176.600 0.094 0.000 1.033 139 K CA -0.272 56.044 56.287 0.049 0.000 1.138 139 K CB 0.020 32.506 32.500 -0.023 0.000 0.860 139 K HN 0.201 nan 8.250 nan 0.000 0.490 140 Y N 2.128 122.387 120.300 -0.069 0.000 2.421 140 Y HA -0.130 4.426 4.550 0.010 0.000 0.292 140 Y C 0.962 176.866 175.900 0.008 0.000 1.136 140 Y CA 0.702 58.779 58.100 -0.038 0.000 1.255 140 Y CB 0.093 38.535 38.460 -0.030 0.000 0.991 140 Y HN 0.162 nan 8.280 nan 0.000 0.552 141 R N 0.000 120.586 120.500 0.143 0.000 2.786 141 R HA 0.000 4.346 4.340 0.011 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