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 1v8p_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAVEYLVDAS ALYALAAHYD KWIKHREKLA ILHLTIYEAG NALWKEARLG DATA SEQUENCE RVDWAAASRH LKKVLSSFKV LEDPPLDEVL RVAVERGLTF YDASYAYVAE DATA SEQUENCE SSGLVLVTQD RELLAKTKGA IDVETLLVRL AAQ 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 A N 0.317 123.140 122.820 0.005 0.000 2.345 2 A HA 0.632 4.952 4.320 -0.000 0.000 0.225 2 A C 0.600 178.190 177.584 0.009 0.000 1.243 2 A CA 0.435 52.477 52.037 0.007 0.000 0.875 2 A CB -0.272 18.738 19.000 0.016 0.000 0.929 2 A HN 1.098 nan 8.150 nan 0.000 0.502 3 V N 0.848 120.765 119.914 0.005 0.000 2.508 3 V HA 0.115 4.234 4.120 -0.000 0.000 0.281 3 V C 0.769 176.832 176.094 -0.053 0.000 1.041 3 V CA 0.428 62.733 62.300 0.008 0.000 1.016 3 V CB 0.838 32.675 31.823 0.023 0.000 0.984 3 V HN 0.666 nan 8.190 nan 0.000 0.478 4 E N 2.481 122.618 120.200 -0.105 0.000 2.421 4 E HA 0.197 4.547 4.350 -0.000 0.000 0.209 4 E C -0.885 175.391 176.600 -0.540 0.000 0.871 4 E CA 0.165 56.342 56.400 -0.373 0.000 1.064 4 E CB 0.804 30.163 29.700 -0.567 0.000 1.075 4 E HN 0.738 nan 8.360 nan 0.000 0.513 5 Y N 0.390 120.697 120.300 0.011 0.000 2.446 5 Y HA 0.439 4.989 4.550 -0.000 0.000 0.345 5 Y C -0.637 175.291 175.900 0.047 0.000 0.984 5 Y CA -1.327 56.784 58.100 0.017 0.000 1.058 5 Y CB 1.552 40.015 38.460 0.004 0.000 1.220 5 Y HN -0.106 nan 8.280 nan 0.000 0.455 6 L N 3.759 125.106 121.223 0.206 0.000 2.280 6 L HA 0.695 5.035 4.340 -0.000 0.000 0.287 6 L C -1.260 175.710 176.870 0.168 0.000 1.023 6 L CA -0.618 54.327 54.840 0.175 0.000 0.819 6 L CB 0.900 43.050 42.059 0.152 0.000 1.212 6 L HN 0.469 nan 8.230 nan 0.000 0.420 7 V N 4.964 124.962 119.914 0.140 0.000 2.427 7 V HA 0.450 4.570 4.120 -0.000 0.000 0.286 7 V C -0.211 175.867 176.094 -0.027 0.000 1.034 7 V CA -0.663 61.649 62.300 0.021 0.000 0.893 7 V CB 1.522 33.323 31.823 -0.035 0.000 0.982 7 V HN 0.884 nan 8.190 nan 0.000 0.452 8 D N 4.029 124.316 120.400 -0.188 0.000 2.440 8 D HA 0.491 5.131 4.640 -0.000 0.000 0.258 8 D C 1.077 177.211 176.300 -0.276 0.000 1.092 8 D CA -0.088 53.640 54.000 -0.454 0.000 1.016 8 D CB 1.855 42.010 40.800 -1.076 0.000 1.141 8 D HN 0.443 nan 8.370 nan 0.000 0.552 9 A N 0.684 123.357 122.820 -0.244 0.000 1.892 9 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 9 A C 2.186 179.724 177.584 -0.076 0.000 1.188 9 A CA 3.301 55.278 52.037 -0.101 0.000 0.631 9 A CB -1.343 17.616 19.000 -0.067 0.000 0.822 9 A HN 0.737 nan 8.150 nan 0.000 0.447 10 S N -0.090 115.530 115.700 -0.132 0.000 2.382 10 S HA 0.061 4.531 4.470 -0.000 0.000 0.228 10 S C 2.069 176.658 174.600 -0.018 0.000 1.027 10 S CA 1.480 59.633 58.200 -0.077 0.000 0.991 10 S CB -0.614 62.527 63.200 -0.099 0.000 0.823 10 S HN 0.950 nan 8.310 nan 0.000 0.469 11 A N 2.470 125.245 122.820 -0.075 0.000 1.872 11 A HA 0.188 4.508 4.320 -0.000 0.000 0.214 11 A C 2.288 179.836 177.584 -0.061 0.000 1.187 11 A CA 1.236 53.232 52.037 -0.068 0.000 0.614 11 A CB -0.981 17.951 19.000 -0.114 0.000 0.826 11 A HN 0.508 nan 8.150 nan 0.000 0.442 12 L N -1.323 119.832 121.223 -0.114 0.000 2.021 12 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 12 L C 2.287 179.150 176.870 -0.012 0.000 1.074 12 L CA 2.475 57.213 54.840 -0.171 0.000 0.760 12 L CB -1.288 40.623 42.059 -0.245 0.000 0.889 12 L HN 0.519 nan 8.230 nan 0.000 0.433 13 Y N 0.375 120.634 120.300 -0.068 0.000 2.165 13 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 13 Y C 2.648 178.578 175.900 0.051 0.000 1.155 13 Y CA 2.111 60.210 58.100 -0.002 0.000 1.164 13 Y CB -0.483 37.975 38.460 -0.004 0.000 0.978 13 Y HN 0.336 nan 8.280 nan 0.000 0.513 14 A N -0.336 122.592 122.820 0.179 0.000 1.873 14 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 14 A C 2.252 179.984 177.584 0.246 0.000 1.186 14 A CA 1.602 53.748 52.037 0.183 0.000 0.616 14 A CB -1.138 17.948 19.000 0.144 0.000 0.823 14 A HN 0.473 nan 8.150 nan 0.000 0.442 15 L N -0.471 120.855 121.223 0.170 0.000 2.129 15 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 15 L C 2.980 180.142 176.870 0.486 0.000 1.087 15 L CA 0.902 55.890 54.840 0.245 0.000 0.757 15 L CB -0.569 41.365 42.059 -0.207 0.000 0.896 15 L HN 0.456 nan 8.230 nan 0.000 0.434 16 A N 0.020 123.005 122.820 0.276 0.000 2.084 16 A HA -0.154 4.166 4.320 -0.000 0.000 0.221 16 A C 2.070 179.859 177.584 0.341 0.000 1.161 16 A CA 1.824 54.026 52.037 0.275 0.000 0.653 16 A CB -0.496 18.494 19.000 -0.016 0.000 0.802 16 A HN 0.424 nan 8.150 nan 0.000 0.457 17 A N -2.041 120.898 122.820 0.199 0.000 2.545 17 A HA 0.377 4.696 4.320 -0.000 0.000 0.277 17 A C 0.561 178.014 177.584 -0.219 0.000 1.301 17 A CA -0.206 51.823 52.037 -0.013 0.000 0.935 17 A CB -0.093 18.812 19.000 -0.158 0.000 1.093 17 A HN 0.521 nan 8.150 nan 0.000 0.519 18 H N -2.423 116.860 119.070 0.356 0.000 2.885 18 H HA 0.069 4.625 4.556 -0.000 0.000 0.237 18 H C 0.542 175.996 175.328 0.211 0.000 1.229 18 H CA -0.472 55.761 56.048 0.309 0.000 0.947 18 H CB -0.279 29.694 29.762 0.351 0.000 2.223 18 H HN 0.511 nan 8.280 nan 0.000 0.628 19 Y N 2.644 122.956 120.300 0.021 0.000 1.997 19 Y HA -0.383 4.167 4.550 -0.000 0.000 0.265 19 Y C 1.892 177.347 175.900 -0.742 0.000 1.193 19 Y CA 2.453 60.218 58.100 -0.559 0.000 1.106 19 Y CB 0.084 38.388 38.460 -0.261 0.000 0.940 19 Y HN 0.211 nan 8.280 nan 0.000 0.494 20 D N -0.080 120.239 120.400 -0.135 0.000 2.133 20 D HA -0.220 4.420 4.640 -0.000 0.000 0.192 20 D C 1.932 178.137 176.300 -0.159 0.000 1.001 20 D CA 2.043 55.964 54.000 -0.131 0.000 0.844 20 D CB -0.373 40.426 40.800 -0.003 0.000 0.944 20 D HN 0.493 nan 8.370 nan 0.000 0.447 21 K N 0.075 120.445 120.400 -0.050 0.000 2.360 21 K HA -0.104 4.216 4.320 -0.000 0.000 0.201 21 K C 1.805 178.497 176.600 0.154 0.000 1.046 21 K CA 0.877 57.207 56.287 0.071 0.000 0.945 21 K CB -0.010 32.582 32.500 0.154 0.000 0.750 21 K HN 0.516 nan 8.250 nan 0.000 0.464 22 W N -1.457 119.847 121.300 0.008 0.000 2.413 22 W HA 0.221 4.881 4.660 -0.000 0.000 0.288 22 W C 1.058 177.506 176.519 -0.118 0.000 0.958 22 W CA -0.510 56.832 57.345 -0.004 0.000 1.333 22 W CB -0.651 28.767 29.460 -0.070 0.000 1.002 22 W HN -0.183 nan 8.180 nan 0.000 0.562 23 I N 3.575 123.675 120.570 -0.783 0.000 2.145 23 I HA -0.279 3.891 4.170 -0.000 0.000 0.244 23 I C 2.026 177.942 176.117 -0.336 0.000 1.075 23 I CA 1.898 62.702 61.300 -0.827 0.000 1.332 23 I CB -0.265 37.106 38.000 -1.047 0.000 1.033 23 I HN -0.153 nan 8.210 nan 0.000 0.410 24 K N -0.627 119.612 120.400 -0.269 0.000 2.589 24 K HA -0.049 4.271 4.320 -0.000 0.000 0.192 24 K C 0.850 177.234 176.600 -0.359 0.000 1.029 24 K CA 0.454 56.571 56.287 -0.282 0.000 1.031 24 K CB -0.189 32.124 32.500 -0.312 0.000 0.821 24 K HN 0.562 nan 8.250 nan 0.000 0.502 25 H N -0.221 118.832 119.070 -0.029 0.000 3.058 25 H HA 0.072 4.628 4.556 -0.000 0.000 0.266 25 H C 1.627 176.962 175.328 0.012 0.000 1.135 25 H CA 0.019 56.078 56.048 0.018 0.000 1.174 25 H CB 0.585 30.380 29.762 0.055 0.000 1.581 25 H HN 0.224 nan 8.280 nan 0.000 0.553 26 R N 1.857 122.397 120.500 0.066 0.000 2.178 26 R HA -0.199 4.141 4.340 -0.000 0.000 0.257 26 R C 1.561 177.835 176.300 -0.043 0.000 1.163 26 R CA 2.101 58.179 56.100 -0.037 0.000 0.981 26 R CB -0.524 29.723 30.300 -0.089 0.000 0.878 26 R HN 0.265 nan 8.270 nan 0.000 0.454 27 E N 1.883 122.085 120.200 0.002 0.000 2.333 27 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 27 E C 1.067 177.695 176.600 0.047 0.000 1.007 27 E CA 1.293 57.703 56.400 0.017 0.000 0.845 27 E CB -0.099 29.611 29.700 0.016 0.000 0.766 27 E HN 0.577 nan 8.360 nan 0.000 0.507 28 K N -0.116 120.337 120.400 0.088 0.000 2.361 28 K HA 0.117 4.437 4.320 -0.000 0.000 0.196 28 K C 0.219 176.930 176.600 0.185 0.000 1.039 28 K CA 0.041 56.416 56.287 0.146 0.000 1.001 28 K CB 0.330 32.974 32.500 0.240 0.000 0.795 28 K HN 0.067 nan 8.250 nan 0.000 0.495 29 L N 0.371 121.654 121.223 0.099 0.000 2.334 29 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 29 L C -0.026 176.953 176.870 0.182 0.000 1.036 29 L CA -0.711 54.205 54.840 0.127 0.000 0.807 29 L CB 0.984 43.013 42.059 -0.051 0.000 1.231 29 L HN -0.085 nan 8.230 nan 0.000 0.438 30 A N 3.080 126.075 122.820 0.291 0.000 2.569 30 A HA 0.953 5.273 4.320 -0.000 0.000 0.290 30 A C -0.712 177.020 177.584 0.247 0.000 1.136 30 A CA -0.481 51.719 52.037 0.272 0.000 0.710 30 A CB 2.354 21.439 19.000 0.142 0.000 1.303 30 A HN 0.720 nan 8.150 nan 0.000 0.413 31 I N -2.207 118.452 120.570 0.148 0.000 3.343 31 I HA 0.743 4.913 4.170 -0.000 0.000 0.315 31 I C -1.313 174.823 176.117 0.032 0.000 1.153 31 I CA -1.138 60.206 61.300 0.072 0.000 0.952 31 I CB 1.689 39.658 38.000 -0.052 0.000 1.287 31 I HN 0.557 nan 8.210 nan 0.000 0.472 32 L N 0.863 122.106 121.223 0.033 0.000 2.331 32 L HA 0.470 4.810 4.340 -0.000 0.000 0.268 32 L C 1.347 178.220 176.870 0.005 0.000 1.015 32 L CA -0.962 53.855 54.840 -0.039 0.000 0.807 32 L CB 1.093 43.076 42.059 -0.128 0.000 1.293 32 L HN 0.611 nan 8.230 nan 0.000 0.451 33 H N 0.481 119.609 119.070 0.097 0.000 2.353 33 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 33 H C 1.987 177.478 175.328 0.271 0.000 1.090 33 H CA 1.472 57.623 56.048 0.172 0.000 1.327 33 H CB 0.344 30.213 29.762 0.179 0.000 1.383 33 H HN 0.466 nan 8.280 nan 0.000 0.508 34 L N 0.935 122.356 121.223 0.330 0.000 2.137 34 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 34 L C 1.979 179.057 176.870 0.348 0.000 1.085 34 L CA 1.583 56.619 54.840 0.326 0.000 0.760 34 L CB -0.511 41.673 42.059 0.209 0.000 0.893 34 L HN 0.269 nan 8.230 nan 0.000 0.434 35 T N 0.346 115.066 114.554 0.277 0.000 2.759 35 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 35 T C 1.846 176.619 174.700 0.121 0.000 1.042 35 T CA 1.714 63.946 62.100 0.219 0.000 1.140 35 T CB -0.268 68.684 68.868 0.140 0.000 0.864 35 T HN 0.324 nan 8.240 nan 0.000 0.455 36 I N -0.050 120.575 120.570 0.091 0.000 2.163 36 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 36 I C 2.141 178.175 176.117 -0.137 0.000 1.085 36 I CA 1.648 62.905 61.300 -0.072 0.000 1.347 36 I CB -0.436 37.449 38.000 -0.190 0.000 1.044 36 I HN 0.254 nan 8.210 nan 0.000 0.408 37 Y N 0.699 121.032 120.300 0.056 0.000 2.200 37 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 37 Y C 2.546 178.447 175.900 0.002 0.000 1.137 37 Y CA 1.097 59.210 58.100 0.022 0.000 1.163 37 Y CB -0.600 37.867 38.460 0.010 0.000 0.988 37 Y HN 0.162 nan 8.280 nan 0.000 0.518 38 E N 0.005 120.298 120.200 0.156 0.000 2.110 38 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 38 E C 2.406 179.031 176.600 0.042 0.000 0.988 38 E CA 0.916 57.348 56.400 0.053 0.000 0.804 38 E CB -0.253 29.475 29.700 0.046 0.000 0.745 38 E HN 0.471 nan 8.360 nan 0.000 0.458 39 A N 1.132 123.998 122.820 0.077 0.000 1.898 39 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 39 A C 2.409 180.103 177.584 0.182 0.000 1.181 39 A CA 1.617 53.748 52.037 0.156 0.000 0.620 39 A CB -1.059 18.033 19.000 0.154 0.000 0.819 39 A HN 0.357 nan 8.150 nan 0.000 0.442 40 G N -0.114 108.750 108.800 0.107 0.000 2.421 40 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.216 40 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.216 40 G C 1.548 176.546 174.900 0.163 0.000 1.171 40 G CA 1.029 46.198 45.100 0.115 0.000 0.775 40 G HN 0.601 nan 8.290 nan 0.000 0.543 41 N N 1.031 119.803 118.700 0.121 0.000 2.205 41 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 41 N C 2.458 178.108 175.510 0.233 0.000 1.015 41 N CA 1.125 54.279 53.050 0.174 0.000 0.862 41 N CB -0.096 38.432 38.487 0.068 0.000 0.986 41 N HN 0.284 nan 8.380 nan 0.000 0.429 42 A N 1.537 124.411 122.820 0.090 0.000 1.872 42 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 42 A C 2.285 179.921 177.584 0.088 0.000 1.187 42 A CA 0.497 52.510 52.037 -0.041 0.000 0.614 42 A CB -0.700 18.053 19.000 -0.413 0.000 0.826 42 A HN 0.339 nan 8.150 nan 0.000 0.442 43 L N -1.648 119.724 121.223 0.247 0.000 2.083 43 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 43 L C 2.423 179.420 176.870 0.212 0.000 1.083 43 L CA 2.089 57.108 54.840 0.299 0.000 0.752 43 L CB -0.409 41.842 42.059 0.319 0.000 0.899 43 L HN 0.776 nan 8.230 nan 0.000 0.433 44 W N 1.512 122.833 121.300 0.035 0.000 2.318 44 W HA -0.278 4.382 4.660 -0.000 0.000 0.313 44 W C 2.449 178.934 176.519 -0.057 0.000 1.221 44 W CA 1.959 59.283 57.345 -0.036 0.000 1.266 44 W CB -0.238 29.198 29.460 -0.039 0.000 1.150 44 W HN -0.052 nan 8.180 nan 0.000 0.496 45 K N -0.064 120.223 120.400 -0.190 0.000 2.147 45 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 45 K C 1.865 178.284 176.600 -0.303 0.000 1.049 45 K CA 1.890 57.920 56.287 -0.428 0.000 0.936 45 K CB -0.349 32.042 32.500 -0.182 0.000 0.722 45 K HN 0.344 nan 8.250 nan 0.000 0.446 46 E N 0.605 120.726 120.200 -0.132 0.000 2.072 46 E HA -0.139 4.210 4.350 -0.000 0.000 0.191 46 E C 2.112 178.649 176.600 -0.105 0.000 0.985 46 E CA 0.885 57.247 56.400 -0.063 0.000 0.801 46 E CB -0.078 29.658 29.700 0.060 0.000 0.750 46 E HN 0.318 nan 8.360 nan 0.000 0.452 47 A N 1.669 124.397 122.820 -0.153 0.000 1.902 47 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 47 A C 2.098 179.470 177.584 -0.353 0.000 1.181 47 A CA 1.042 52.924 52.037 -0.257 0.000 0.623 47 A CB -0.299 18.410 19.000 -0.484 0.000 0.818 47 A HN 0.004 nan 8.150 nan 0.000 0.443 48 R N -0.452 119.754 120.500 -0.489 0.000 2.120 48 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 48 R C 1.353 177.478 176.300 -0.291 0.000 1.123 48 R CA 0.978 56.789 56.100 -0.482 0.000 0.975 48 R CB -0.625 29.222 30.300 -0.755 0.000 0.866 48 R HN 0.587 nan 8.270 nan 0.000 0.446 49 L N -0.403 120.679 121.223 -0.234 0.000 2.653 49 L HA 0.191 4.531 4.340 -0.000 0.000 0.232 49 L C 0.760 177.581 176.870 -0.082 0.000 1.169 49 L CA 0.386 55.141 54.840 -0.141 0.000 0.951 49 L CB 0.280 42.267 42.059 -0.120 0.000 1.181 49 L HN 0.333 nan 8.230 nan 0.000 0.460 50 G N 0.998 109.753 108.800 -0.075 0.000 2.131 50 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.201 50 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.201 50 G C 0.259 175.185 174.900 0.043 0.000 1.000 50 G CA -0.281 44.812 45.100 -0.012 0.000 0.680 50 G HN 0.399 nan 8.290 nan 0.000 0.514 51 R N 0.471 121.010 120.500 0.066 0.000 2.351 51 R HA 0.479 4.819 4.340 -0.000 0.000 0.318 51 R C 1.686 178.126 176.300 0.232 0.000 1.055 51 R CA 0.099 56.276 56.100 0.129 0.000 0.968 51 R CB 0.583 30.972 30.300 0.149 0.000 0.974 51 R HN 0.072 nan 8.270 nan 0.000 0.439 52 V N 3.359 123.362 119.914 0.150 0.000 2.261 52 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 52 V C 1.331 177.471 176.094 0.076 0.000 1.047 52 V CA 2.290 64.668 62.300 0.130 0.000 1.015 52 V CB -0.485 31.369 31.823 0.052 0.000 0.642 52 V HN 0.924 nan 8.190 nan 0.000 0.446 53 D N 0.052 120.471 120.400 0.032 0.000 2.413 53 D HA -0.129 4.511 4.640 -0.000 0.000 0.237 53 D C 1.773 178.038 176.300 -0.058 0.000 1.171 53 D CA -0.117 53.840 54.000 -0.073 0.000 0.839 53 D CB -0.900 39.873 40.800 -0.045 0.000 0.950 53 D HN 0.764 nan 8.370 nan 0.000 0.499 54 W N 0.840 122.155 121.300 0.025 0.000 2.305 54 W HA -0.267 4.393 4.660 0.000 0.000 0.308 54 W C 1.490 178.038 176.519 0.048 0.000 1.226 54 W CA 1.317 58.688 57.345 0.042 0.000 1.253 54 W CB -1.389 28.099 29.460 0.046 0.000 1.146 54 W HN 0.131 nan 8.180 nan 0.000 0.507 55 A N 1.973 124.392 122.820 -0.668 0.000 1.858 55 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 55 A C 2.437 179.903 177.584 -0.196 0.000 1.190 55 A CA 3.195 54.914 52.037 -0.530 0.000 0.617 55 A CB -1.335 17.117 19.000 -0.913 0.000 0.827 55 A HN 0.392 nan 8.150 nan 0.000 0.443 56 A N -0.137 122.560 122.820 -0.205 0.000 1.883 56 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 56 A C 2.538 180.115 177.584 -0.012 0.000 1.186 56 A CA 2.394 54.371 52.037 -0.100 0.000 0.624 56 A CB -1.183 17.751 19.000 -0.109 0.000 0.822 56 A HN 1.190 nan 8.150 nan 0.000 0.444 57 A N 0.226 123.056 122.820 0.017 0.000 1.978 57 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 57 A C 2.492 180.150 177.584 0.124 0.000 1.170 57 A CA 2.458 54.550 52.037 0.092 0.000 0.636 57 A CB -0.958 18.107 19.000 0.108 0.000 0.810 57 A HN 1.090 nan 8.150 nan 0.000 0.448 58 S N -0.529 115.247 115.700 0.126 0.000 2.402 58 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 58 S C 1.986 176.639 174.600 0.088 0.000 1.021 58 S CA 1.079 59.361 58.200 0.136 0.000 0.974 58 S CB -0.372 62.947 63.200 0.198 0.000 0.800 58 S HN 0.619 nan 8.310 nan 0.000 0.484 59 R N -0.206 120.335 120.500 0.069 0.000 2.090 59 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 59 R C 2.481 178.828 176.300 0.077 0.000 1.110 59 R CA 1.443 57.576 56.100 0.054 0.000 0.973 59 R CB -0.522 29.793 30.300 0.026 0.000 0.869 59 R HN 0.639 nan 8.270 nan 0.000 0.440 60 H N 1.086 120.149 119.070 -0.011 0.000 2.293 60 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 60 H C 1.905 177.245 175.328 0.020 0.000 1.082 60 H CA 1.555 57.591 56.048 -0.020 0.000 1.308 60 H CB -0.388 29.348 29.762 -0.043 0.000 1.375 60 H HN 0.047 nan 8.280 nan 0.000 0.495 61 L N 0.338 121.487 121.223 -0.124 0.000 2.081 61 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 61 L C 2.480 179.309 176.870 -0.069 0.000 1.080 61 L CA 2.039 56.787 54.840 -0.154 0.000 0.754 61 L CB -0.461 41.575 42.059 -0.038 0.000 0.893 61 L HN 0.406 nan 8.230 nan 0.000 0.433 62 K N -0.021 120.371 120.400 -0.013 0.000 2.026 62 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 62 K C 2.103 178.729 176.600 0.043 0.000 1.048 62 K CA 1.310 57.609 56.287 0.020 0.000 0.929 62 K CB 0.060 32.580 32.500 0.032 0.000 0.713 62 K HN 0.283 nan 8.250 nan 0.000 0.439 63 K N 0.389 120.810 120.400 0.035 0.000 2.026 63 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 63 K C 2.129 178.836 176.600 0.179 0.000 1.048 63 K CA 1.393 57.730 56.287 0.084 0.000 0.929 63 K CB -0.266 32.264 32.500 0.050 0.000 0.713 63 K HN 0.023 nan 8.250 nan 0.000 0.439 64 V N 2.329 122.324 119.914 0.135 0.000 2.287 64 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 64 V C 2.369 178.718 176.094 0.425 0.000 1.053 64 V CA 1.662 64.179 62.300 0.361 0.000 1.027 64 V CB -0.468 31.457 31.823 0.169 0.000 0.646 64 V HN 0.267 nan 8.190 nan 0.000 0.447 65 L N 0.737 122.076 121.223 0.193 0.000 2.141 65 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 65 L C 2.653 179.675 176.870 0.253 0.000 1.094 65 L CA 1.648 56.574 54.840 0.142 0.000 0.763 65 L CB -0.619 41.453 42.059 0.021 0.000 0.908 65 L HN 0.575 nan 8.230 nan 0.000 0.437 66 S N -1.707 114.125 115.700 0.221 0.000 2.447 66 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 66 S C 1.916 176.658 174.600 0.237 0.000 1.006 66 S CA 1.155 59.470 58.200 0.192 0.000 0.957 66 S CB -0.264 63.020 63.200 0.140 0.000 0.773 66 S HN 0.325 nan 8.310 nan 0.000 0.507 67 S N 0.833 116.736 115.700 0.339 0.000 2.515 67 S HA 0.277 4.747 4.470 -0.000 0.000 0.231 67 S C -0.011 174.662 174.600 0.122 0.000 0.987 67 S CA 0.232 58.574 58.200 0.237 0.000 0.936 67 S CB -0.319 63.040 63.200 0.264 0.000 0.766 67 S HN 0.528 nan 8.310 nan 0.000 0.528 68 F N 1.861 121.878 119.950 0.112 0.000 2.399 68 F HA 0.468 4.995 4.527 -0.000 0.000 0.328 68 F C 0.619 176.446 175.800 0.044 0.000 1.084 68 F CA -1.322 56.718 58.000 0.067 0.000 1.053 68 F CB 0.562 39.578 39.000 0.027 0.000 1.209 68 F HN -0.278 nan 8.300 nan 0.000 0.502 69 K N 1.678 122.200 120.400 0.203 0.000 2.218 69 K HA 0.415 4.735 4.320 -0.000 0.000 0.276 69 K C -1.179 175.483 176.600 0.102 0.000 1.022 69 K CA -0.164 56.192 56.287 0.116 0.000 0.946 69 K CB 1.201 33.748 32.500 0.080 0.000 1.000 69 K HN 0.439 nan 8.250 nan 0.000 0.468 70 V N 6.153 126.082 119.914 0.025 0.000 2.370 70 V HA 0.327 4.447 4.120 -0.000 0.000 0.283 70 V C 0.541 176.575 176.094 -0.101 0.000 1.023 70 V CA -0.822 61.428 62.300 -0.083 0.000 0.857 70 V CB 1.242 32.933 31.823 -0.220 0.000 0.985 70 V HN 0.601 nan 8.190 nan 0.000 0.443 71 L N 3.010 124.183 121.223 -0.084 0.000 2.468 71 L HA 0.475 4.815 4.340 -0.000 0.000 0.254 71 L C 0.746 177.594 176.870 -0.035 0.000 1.171 71 L CA -0.646 54.173 54.840 -0.035 0.000 0.809 71 L CB 0.552 42.609 42.059 -0.004 0.000 1.155 71 L HN 0.592 nan 8.230 nan 0.000 0.473 72 E N 0.141 120.364 120.200 0.037 0.000 2.374 72 E HA 0.072 4.422 4.350 -0.000 0.000 0.260 72 E C -1.096 175.571 176.600 0.111 0.000 1.101 72 E CA -0.682 55.779 56.400 0.102 0.000 0.907 72 E CB 0.569 30.320 29.700 0.085 0.000 1.014 72 E HN 0.383 nan 8.360 nan 0.000 0.427 73 D N 2.419 122.912 120.400 0.154 0.000 2.382 73 D HA 0.137 4.776 4.640 -0.000 0.000 0.245 73 D C -2.030 174.312 176.300 0.072 0.000 1.120 73 D CA -0.994 53.075 54.000 0.115 0.000 0.890 73 D CB 0.288 41.152 40.800 0.107 0.000 1.201 73 D HN 0.133 nan 8.370 nan 0.000 0.433 74 P HA 0.271 nan 4.420 nan 0.000 0.274 74 P C -2.535 174.747 177.300 -0.031 0.000 1.246 74 P CA -1.099 62.024 63.100 0.038 0.000 0.795 74 P CB -0.180 31.527 31.700 0.011 0.000 1.006 75 P HA 0.115 nan 4.420 nan 0.000 0.271 75 P C 0.717 177.937 177.300 -0.134 0.000 1.226 75 P CA -0.199 62.843 63.100 -0.097 0.000 0.765 75 P CB 0.425 32.058 31.700 -0.112 0.000 0.835 76 L N 3.966 125.171 121.223 -0.030 0.000 1.990 76 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 76 L C 1.890 178.768 176.870 0.015 0.000 1.072 76 L CA 2.226 57.106 54.840 0.066 0.000 0.755 76 L CB -0.683 41.411 42.059 0.058 0.000 0.889 76 L HN 0.432 nan 8.230 nan 0.000 0.432 77 D N -1.181 119.196 120.400 -0.039 0.000 2.133 77 D HA -0.273 4.367 4.640 -0.000 0.000 0.195 77 D C 1.697 177.924 176.300 -0.121 0.000 0.997 77 D CA 1.745 55.714 54.000 -0.053 0.000 0.840 77 D CB -0.626 40.147 40.800 -0.045 0.000 0.947 77 D HN 0.504 nan 8.370 nan 0.000 0.452 78 E N 0.644 120.701 120.200 -0.239 0.000 2.038 78 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 78 E C 2.640 178.976 176.600 -0.441 0.000 1.000 78 E CA 0.782 56.953 56.400 -0.382 0.000 0.803 78 E CB -0.495 28.741 29.700 -0.774 0.000 0.750 78 E HN 0.269 nan 8.360 nan 0.000 0.448 79 V N 2.413 121.978 119.914 -0.582 0.000 2.282 79 V HA -0.254 3.865 4.120 -0.000 0.000 0.249 79 V C 2.597 178.495 176.094 -0.326 0.000 1.057 79 V CA 1.516 63.499 62.300 -0.527 0.000 1.032 79 V CB -0.605 30.759 31.823 -0.765 0.000 0.645 79 V HN 0.265 nan 8.190 nan 0.000 0.447 80 L N -0.256 120.893 121.223 -0.125 0.000 2.042 80 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 80 L C 2.779 179.638 176.870 -0.018 0.000 1.076 80 L CA 2.115 56.981 54.840 0.044 0.000 0.749 80 L CB -0.353 41.771 42.059 0.109 0.000 0.893 80 L HN 0.314 nan 8.230 nan 0.000 0.432 81 R N -0.896 119.575 120.500 -0.049 0.000 2.081 81 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 81 R C 2.142 178.430 176.300 -0.020 0.000 1.131 81 R CA 1.622 57.705 56.100 -0.027 0.000 0.960 81 R CB -0.162 30.123 30.300 -0.025 0.000 0.856 81 R HN 0.237 nan 8.270 nan 0.000 0.436 82 V N 1.037 120.929 119.914 -0.035 0.000 2.407 82 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 82 V C 2.423 178.507 176.094 -0.016 0.000 1.055 82 V CA 1.861 64.159 62.300 -0.004 0.000 1.049 82 V CB -0.629 31.211 31.823 0.028 0.000 0.662 82 V HN 0.544 nan 8.190 nan 0.000 0.455 83 A N -0.074 122.718 122.820 -0.047 0.000 1.851 83 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 83 A C 2.392 179.981 177.584 0.008 0.000 1.195 83 A CA 2.361 54.385 52.037 -0.021 0.000 0.622 83 A CB -0.825 18.170 19.000 -0.009 0.000 0.831 83 A HN 0.331 nan 8.150 nan 0.000 0.444 84 V N -0.019 119.900 119.914 0.010 0.000 2.295 84 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 84 V C 2.444 178.544 176.094 0.011 0.000 1.049 84 V CA 2.408 64.716 62.300 0.013 0.000 1.024 84 V CB -0.985 30.844 31.823 0.011 0.000 0.648 84 V HN 0.645 nan 8.190 nan 0.000 0.447 85 E N 0.047 120.253 120.200 0.009 0.000 2.051 85 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 85 E C 2.229 178.837 176.600 0.013 0.000 0.991 85 E CA 1.240 57.647 56.400 0.011 0.000 0.799 85 E CB -0.120 29.588 29.700 0.013 0.000 0.748 85 E HN 0.563 nan 8.360 nan 0.000 0.449 86 R N -0.444 120.065 120.500 0.015 0.000 2.334 86 R HA 0.169 4.509 4.340 -0.000 0.000 0.216 86 R C 0.563 176.874 176.300 0.018 0.000 0.905 86 R CA 0.427 56.536 56.100 0.016 0.000 1.064 86 R CB 0.728 31.039 30.300 0.019 0.000 1.046 86 R HN 0.135 nan 8.270 nan 0.000 0.508 87 G N 2.115 110.926 108.800 0.019 0.000 2.351 87 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.297 87 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.297 87 G C -0.281 174.636 174.900 0.029 0.000 1.054 87 G CA 0.069 45.183 45.100 0.022 0.000 1.123 87 G HN 0.171 nan 8.290 nan 0.000 0.512 88 L N -0.265 120.977 121.223 0.032 0.000 2.309 88 L HA 0.740 5.080 4.340 -0.000 0.000 0.261 88 L C 1.248 178.153 176.870 0.058 0.000 1.021 88 L CA -0.770 54.096 54.840 0.044 0.000 0.823 88 L CB 2.002 44.084 42.059 0.038 0.000 1.366 88 L HN 0.401 nan 8.230 nan 0.000 0.423 89 T N -2.772 111.836 114.554 0.090 0.000 2.813 89 T HA 0.092 4.442 4.350 -0.000 0.000 0.297 89 T C 0.788 175.556 174.700 0.112 0.000 1.036 89 T CA -0.198 61.978 62.100 0.128 0.000 1.044 89 T CB 0.614 69.608 68.868 0.210 0.000 0.993 89 T HN 0.482 nan 8.240 nan 0.000 0.535 90 F N 0.647 120.546 119.950 -0.086 0.000 2.216 90 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 90 F C 1.723 177.435 175.800 -0.147 0.000 1.085 90 F CA 1.083 58.978 58.000 -0.174 0.000 1.326 90 F CB -0.446 38.362 39.000 -0.321 0.000 1.027 90 F HN 0.637 nan 8.300 nan 0.000 0.497 91 Y N 0.758 121.223 120.300 0.276 0.000 2.114 91 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 91 Y C 2.455 178.474 175.900 0.199 0.000 1.143 91 Y CA 1.721 59.958 58.100 0.229 0.000 1.135 91 Y CB -1.128 37.470 38.460 0.230 0.000 0.980 91 Y HN 0.014 nan 8.280 nan 0.000 0.499 92 D N -0.426 120.178 120.400 0.341 0.000 2.178 92 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 92 D C 2.178 178.594 176.300 0.193 0.000 0.980 92 D CA 1.324 55.494 54.000 0.284 0.000 0.842 92 D CB -0.461 40.432 40.800 0.155 0.000 0.948 92 D HN 0.345 nan 8.370 nan 0.000 0.472 93 A N 0.290 123.127 122.820 0.029 0.000 2.067 93 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 93 A C 2.383 179.891 177.584 -0.125 0.000 1.158 93 A CA 1.177 53.174 52.037 -0.067 0.000 0.661 93 A CB -0.273 18.624 19.000 -0.173 0.000 0.801 93 A HN 0.104 nan 8.150 nan 0.000 0.452 94 S N -1.149 114.410 115.700 -0.234 0.000 2.382 94 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 94 S C 1.719 176.209 174.600 -0.183 0.000 1.027 94 S CA 1.520 59.541 58.200 -0.298 0.000 0.991 94 S CB -0.521 62.458 63.200 -0.367 0.000 0.823 94 S HN 0.728 nan 8.310 nan 0.000 0.469 95 Y N 1.551 121.858 120.300 0.012 0.000 2.184 95 Y HA -0.024 4.525 4.550 -0.000 0.000 0.290 95 Y C 2.686 178.600 175.900 0.023 0.000 1.129 95 Y CA 0.742 58.859 58.100 0.029 0.000 1.144 95 Y CB -0.701 37.775 38.460 0.028 0.000 0.995 95 Y HN 0.253 nan 8.280 nan 0.000 0.513 96 A N -0.459 122.464 122.820 0.172 0.000 1.877 96 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 96 A C 2.057 179.676 177.584 0.059 0.000 1.186 96 A CA 1.843 53.938 52.037 0.097 0.000 0.620 96 A CB -1.408 17.638 19.000 0.076 0.000 0.822 96 A HN 0.604 nan 8.150 nan 0.000 0.443 97 Y N 0.572 120.847 120.300 -0.042 0.000 2.145 97 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 97 Y C 2.360 178.232 175.900 -0.046 0.000 1.145 97 Y CA 2.066 60.131 58.100 -0.059 0.000 1.148 97 Y CB -0.288 38.110 38.460 -0.105 0.000 0.981 97 Y HN 0.067 nan 8.280 nan 0.000 0.507 98 V N 0.317 120.226 119.914 -0.008 0.000 2.358 98 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 98 V C 2.636 178.670 176.094 -0.101 0.000 1.047 98 V CA 1.651 63.912 62.300 -0.065 0.000 1.035 98 V CB -1.541 30.285 31.823 0.005 0.000 0.658 98 V HN 0.562 nan 8.190 nan 0.000 0.452 99 A N -0.238 122.557 122.820 -0.041 0.000 1.858 99 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 99 A C 2.196 179.728 177.584 -0.087 0.000 1.190 99 A CA 1.958 53.977 52.037 -0.029 0.000 0.617 99 A CB -0.535 18.480 19.000 0.025 0.000 0.827 99 A HN 0.584 nan 8.150 nan 0.000 0.443 100 E N -0.341 119.789 120.200 -0.116 0.000 2.150 100 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 100 E C 2.226 178.702 176.600 -0.206 0.000 0.985 100 E CA 1.140 57.457 56.400 -0.138 0.000 0.814 100 E CB -0.096 29.533 29.700 -0.119 0.000 0.752 100 E HN 0.543 nan 8.360 nan 0.000 0.466 101 S N 0.067 115.558 115.700 -0.349 0.000 2.428 101 S HA -0.035 4.435 4.470 -0.000 0.000 0.230 101 S C 1.769 176.244 174.600 -0.208 0.000 1.014 101 S CA 0.693 58.664 58.200 -0.382 0.000 0.957 101 S CB 0.157 62.936 63.200 -0.701 0.000 0.784 101 S HN 0.084 nan 8.310 nan 0.000 0.499 102 S N -0.211 115.392 115.700 -0.162 0.000 2.540 102 S HA 0.369 4.839 4.470 -0.000 0.000 0.218 102 S C 1.052 175.601 174.600 -0.085 0.000 0.977 102 S CA 0.309 58.449 58.200 -0.099 0.000 0.918 102 S CB 0.739 63.896 63.200 -0.073 0.000 0.806 102 S HN 0.636 nan 8.310 nan 0.000 0.496 103 G N 2.018 110.762 108.800 -0.093 0.000 2.314 103 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.292 103 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.292 103 G C -0.295 174.552 174.900 -0.088 0.000 1.059 103 G CA 0.108 45.159 45.100 -0.082 0.000 0.982 103 G HN 0.438 nan 8.290 nan 0.000 0.505 104 L N -1.075 120.099 121.223 -0.082 0.000 2.319 104 L HA 0.703 5.043 4.340 -0.000 0.000 0.267 104 L C 0.563 177.392 176.870 -0.069 0.000 1.011 104 L CA -1.491 53.294 54.840 -0.091 0.000 0.818 104 L CB 2.146 44.176 42.059 -0.048 0.000 1.316 104 L HN -0.051 nan 8.230 nan 0.000 0.432 105 V N 2.804 122.664 119.914 -0.091 0.000 2.406 105 V HA 0.216 4.336 4.120 -0.000 0.000 0.272 105 V C 0.164 176.333 176.094 0.125 0.000 1.043 105 V CA -0.395 61.915 62.300 0.017 0.000 0.915 105 V CB 1.450 33.307 31.823 0.056 0.000 0.988 105 V HN 0.456 nan 8.190 nan 0.000 0.466 106 L N 6.670 127.947 121.223 0.091 0.000 2.360 106 L HA 0.382 4.722 4.340 -0.000 0.000 0.276 106 L C -0.540 176.379 176.870 0.081 0.000 1.121 106 L CA -0.041 54.856 54.840 0.095 0.000 0.845 106 L CB 1.299 43.401 42.059 0.073 0.000 1.143 106 L HN 0.422 nan 8.230 nan 0.000 0.452 107 V N 4.532 124.484 119.914 0.063 0.000 2.370 107 V HA 0.479 4.599 4.120 -0.000 0.000 0.283 107 V C 0.186 176.246 176.094 -0.057 0.000 1.023 107 V CA -0.316 61.982 62.300 -0.004 0.000 0.857 107 V CB 1.361 33.155 31.823 -0.049 0.000 0.985 107 V HN 0.867 nan 8.190 nan 0.000 0.443 108 T N 3.124 117.639 114.554 -0.065 0.000 2.868 108 T HA 0.414 4.764 4.350 -0.000 0.000 0.306 108 T C -0.083 174.576 174.700 -0.069 0.000 1.224 108 T CA -0.285 61.757 62.100 -0.097 0.000 1.012 108 T CB 2.313 71.117 68.868 -0.105 0.000 1.221 108 T HN 0.517 nan 8.240 nan 0.000 0.499 109 Q N 0.958 120.716 119.800 -0.070 0.000 2.281 109 Q HA 0.281 4.621 4.340 -0.000 0.000 0.215 109 Q C -0.191 175.787 176.000 -0.037 0.000 0.867 109 Q CA 0.057 55.835 55.803 -0.042 0.000 0.940 109 Q CB 0.379 29.101 28.738 -0.027 0.000 1.111 109 Q HN 0.636 nan 8.270 nan 0.000 0.513 110 D N 0.032 120.402 120.400 -0.050 0.000 2.336 110 D HA 0.029 4.669 4.640 -0.000 0.000 0.249 110 D C 0.624 176.911 176.300 -0.022 0.000 1.213 110 D CA -0.017 53.961 54.000 -0.037 0.000 0.870 110 D CB 0.698 41.470 40.800 -0.046 0.000 1.076 110 D HN -0.039 nan 8.370 nan 0.000 0.483 111 R N 3.205 123.697 120.500 -0.013 0.000 2.103 111 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 111 R C 1.493 177.791 176.300 -0.002 0.000 1.142 111 R CA 1.040 57.136 56.100 -0.007 0.000 0.960 111 R CB -0.517 29.781 30.300 -0.003 0.000 0.858 111 R HN 0.487 nan 8.270 nan 0.000 0.439 112 E N 0.878 121.078 120.200 -0.000 0.000 2.051 112 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 112 E C 2.094 178.698 176.600 0.008 0.000 0.991 112 E CA 0.868 57.271 56.400 0.006 0.000 0.799 112 E CB -0.347 29.360 29.700 0.011 0.000 0.748 112 E HN 0.219 nan 8.360 nan 0.000 0.449 113 L N -0.227 120.999 121.223 0.004 0.000 2.046 113 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 113 L C 2.404 179.278 176.870 0.006 0.000 1.077 113 L CA 0.928 55.772 54.840 0.008 0.000 0.747 113 L CB -0.327 41.728 42.059 -0.007 0.000 0.896 113 L HN 0.228 nan 8.230 nan 0.000 0.432 114 L N -0.602 120.620 121.223 -0.002 0.000 2.081 114 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 114 L C 2.769 179.642 176.870 0.005 0.000 1.080 114 L CA 1.365 56.205 54.840 0.001 0.000 0.754 114 L CB -0.662 41.395 42.059 -0.004 0.000 0.893 114 L HN 0.271 nan 8.230 nan 0.000 0.433 115 A N -0.084 122.739 122.820 0.005 0.000 1.898 115 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 115 A C 2.111 179.701 177.584 0.009 0.000 1.181 115 A CA 1.418 53.459 52.037 0.007 0.000 0.620 115 A CB -0.202 18.802 19.000 0.007 0.000 0.819 115 A HN 0.363 nan 8.150 nan 0.000 0.442 116 K N -0.291 120.117 120.400 0.012 0.000 2.387 116 K HA 0.123 4.443 4.320 -0.000 0.000 0.198 116 K C -0.689 175.921 176.600 0.017 0.000 1.022 116 K CA 0.214 56.510 56.287 0.015 0.000 1.128 116 K CB 0.458 32.969 32.500 0.018 0.000 0.853 116 K HN 0.256 nan 8.250 nan 0.000 0.523 117 T N 2.097 116.660 114.554 0.016 0.000 2.864 117 T HA 0.205 4.555 4.350 -0.000 0.000 0.310 117 T C -0.627 174.079 174.700 0.010 0.000 1.040 117 T CA -0.793 61.318 62.100 0.017 0.000 0.977 117 T CB 1.057 69.942 68.868 0.028 0.000 0.976 117 T HN -0.000 nan 8.240 nan 0.000 0.459 118 K N 1.864 122.265 120.400 0.003 0.000 2.453 118 K HA 0.326 4.646 4.320 -0.000 0.000 0.280 118 K C 1.362 177.961 176.600 -0.002 0.000 1.045 118 K CA 0.621 56.906 56.287 -0.002 0.000 1.059 118 K CB 0.135 32.629 32.500 -0.010 0.000 0.901 118 K HN 0.943 nan 8.250 nan 0.000 0.475 119 G N 1.471 110.273 108.800 0.003 0.000 2.176 119 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 119 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 119 G C 0.249 175.163 174.900 0.023 0.000 0.979 119 G CA -0.014 45.091 45.100 0.007 0.000 0.641 119 G HN 0.857 nan 8.290 nan 0.000 0.530 120 A N 0.305 123.138 122.820 0.022 0.000 2.440 120 A HA 0.710 5.030 4.320 -0.000 0.000 0.251 120 A C 0.642 178.241 177.584 0.025 0.000 1.089 120 A CA 0.540 52.594 52.037 0.029 0.000 0.779 120 A CB 0.091 19.103 19.000 0.020 0.000 1.022 120 A HN 1.675 nan 8.150 nan 0.000 0.492 121 I N -1.032 119.555 120.570 0.029 0.000 3.108 121 I HA 0.761 4.931 4.170 -0.000 0.000 0.312 121 I C -0.827 175.281 176.117 -0.015 0.000 1.095 121 I CA -1.252 60.054 61.300 0.010 0.000 1.000 121 I CB 2.304 40.317 38.000 0.020 0.000 1.229 121 I HN 0.617 nan 8.210 nan 0.000 0.454 122 D N 1.749 122.132 120.400 -0.029 0.000 2.437 122 D HA 0.307 4.947 4.640 -0.000 0.000 0.259 122 D C 0.889 177.148 176.300 -0.068 0.000 1.118 122 D CA -0.795 53.179 54.000 -0.042 0.000 1.017 122 D CB 1.316 42.098 40.800 -0.031 0.000 1.120 122 D HN 0.284 nan 8.370 nan 0.000 0.541 123 V N -0.194 119.677 119.914 -0.072 0.000 2.392 123 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 123 V C 2.388 178.411 176.094 -0.117 0.000 1.059 123 V CA 2.347 64.586 62.300 -0.102 0.000 1.051 123 V CB -0.854 30.927 31.823 -0.070 0.000 0.658 123 V HN 0.711 nan 8.190 nan 0.000 0.455 124 E N -0.128 120.019 120.200 -0.089 0.000 2.077 124 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 124 E C 2.233 178.783 176.600 -0.084 0.000 0.989 124 E CA 1.863 58.209 56.400 -0.089 0.000 0.800 124 E CB -0.114 29.553 29.700 -0.055 0.000 0.746 124 E HN 0.626 nan 8.360 nan 0.000 0.452 125 T N 1.576 116.088 114.554 -0.070 0.000 2.788 125 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 125 T C 1.753 176.397 174.700 -0.095 0.000 1.044 125 T CA 1.074 63.139 62.100 -0.060 0.000 1.139 125 T CB -0.229 68.618 68.868 -0.036 0.000 0.867 125 T HN 0.129 nan 8.240 nan 0.000 0.454 126 L N 1.065 122.199 121.223 -0.148 0.000 2.017 126 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 126 L C 2.127 178.856 176.870 -0.236 0.000 1.073 126 L CA 1.580 56.258 54.840 -0.269 0.000 0.745 126 L CB -0.806 41.038 42.059 -0.359 0.000 0.894 126 L HN 0.235 nan 8.230 nan 0.000 0.432 127 L N -0.867 120.253 121.223 -0.171 0.000 2.042 127 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 127 L C 2.615 179.424 176.870 -0.101 0.000 1.076 127 L CA 1.607 56.371 54.840 -0.126 0.000 0.749 127 L CB -0.920 41.065 42.059 -0.124 0.000 0.893 127 L HN 0.417 nan 8.230 nan 0.000 0.432 128 V N -2.106 117.758 119.914 -0.084 0.000 2.295 128 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 128 V C 2.463 178.521 176.094 -0.059 0.000 1.049 128 V CA 1.517 63.784 62.300 -0.056 0.000 1.024 128 V CB -0.950 30.850 31.823 -0.039 0.000 0.648 128 V HN 0.374 nan 8.190 nan 0.000 0.447 129 R N 0.241 120.700 120.500 -0.068 0.000 2.139 129 R HA -0.043 4.297 4.340 -0.000 0.000 0.243 129 R C 2.330 178.574 176.300 -0.092 0.000 1.145 129 R CA 1.965 58.036 56.100 -0.048 0.000 0.976 129 R CB -0.569 29.727 30.300 -0.006 0.000 0.866 129 R HN 0.517 nan 8.270 nan 0.000 0.449 130 L N -0.396 120.716 121.223 -0.185 0.000 2.095 130 L HA 0.005 4.345 4.340 -0.000 0.000 0.204 130 L C 2.621 179.386 176.870 -0.175 0.000 1.080 130 L CA 0.740 55.362 54.840 -0.363 0.000 0.759 130 L CB -0.502 41.244 42.059 -0.521 0.000 0.914 130 L HN 0.172 nan 8.230 nan 0.000 0.439 131 A N 0.362 123.141 122.820 -0.069 0.000 2.032 131 A HA -0.085 4.235 4.320 -0.000 0.000 0.221 131 A C 1.692 179.289 177.584 0.022 0.000 1.165 131 A CA 1.589 53.630 52.037 0.007 0.000 0.645 131 A CB -0.533 18.467 19.000 0.000 0.000 0.807 131 A HN 0.353 nan 8.150 nan 0.000 0.453 132 A N -0.184 122.637 122.820 0.002 0.000 3.290 132 A HA 0.547 4.867 4.320 -0.000 0.000 0.297 132 A C 0.051 177.654 177.584 0.031 0.000 1.285 132 A CA 0.179 52.226 52.037 0.017 0.000 1.060 132 A CB -0.602 18.403 19.000 0.008 0.000 1.114 132 A HN 0.797 nan 8.150 nan 0.000 0.601 133 Q N 0.000 119.840 119.800 0.067 0.000 2.315 133 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 133 Q CA 0.000 55.867 55.803 0.106 0.000 1.022 133 Q CB 0.000 28.789 28.738 0.084 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481