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 2bkc_1_I DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.114 176.094 0.034 0.000 1.182 7 V CA 0.000 62.325 62.300 0.041 0.000 1.235 7 V CB 0.000 31.845 31.823 0.037 0.000 1.184 8 D N -1.588 118.843 120.400 0.052 0.000 2.636 8 D HA 0.324 4.968 4.640 0.007 0.000 0.275 8 D C 0.783 177.124 176.300 0.067 0.000 1.130 8 D CA 0.442 54.465 54.000 0.038 0.000 1.031 8 D CB 1.151 41.966 40.800 0.025 0.000 1.451 8 D HN -0.154 nan 8.370 nan 0.000 0.505 9 T N -0.132 114.448 114.554 0.043 0.000 2.684 9 T HA -0.128 4.226 4.350 0.007 0.000 0.267 9 T C 1.527 176.301 174.700 0.122 0.000 1.036 9 T CA 1.676 63.819 62.100 0.071 0.000 1.148 9 T CB -0.230 68.652 68.868 0.024 0.000 0.863 9 T HN 0.384 nan 8.240 nan 0.000 0.436 10 K N 0.842 121.282 120.400 0.067 0.000 2.009 10 K HA -0.171 4.153 4.320 0.007 0.000 0.210 10 K C 2.410 179.036 176.600 0.044 0.000 1.049 10 K CA 1.566 57.875 56.287 0.038 0.000 0.929 10 K CB -0.236 32.266 32.500 0.003 0.000 0.714 10 K HN 0.399 nan 8.250 nan 0.000 0.440 11 E N 0.390 120.633 120.200 0.072 0.000 2.086 11 E HA -0.243 4.111 4.350 0.007 0.000 0.200 11 E C 1.827 178.525 176.600 0.162 0.000 1.012 11 E CA 1.570 58.032 56.400 0.104 0.000 0.812 11 E CB -0.179 29.589 29.700 0.113 0.000 0.743 11 E HN 0.268 nan 8.360 nan 0.000 0.453 12 F N 0.286 120.273 119.950 0.061 0.000 2.102 12 F HA -0.201 4.330 4.527 0.007 0.000 0.298 12 F C 1.864 177.737 175.800 0.121 0.000 1.105 12 F CA 1.022 59.073 58.000 0.085 0.000 1.239 12 F CB -0.310 38.712 39.000 0.036 0.000 0.991 12 F HN 0.080 nan 8.300 nan 0.000 0.474 13 L N 0.939 122.213 121.223 0.085 0.000 2.042 13 L HA -0.267 4.078 4.340 0.007 0.000 0.210 13 L C 2.245 179.083 176.870 -0.053 0.000 1.076 13 L CA 1.673 56.512 54.840 -0.002 0.000 0.749 13 L CB -1.669 40.435 42.059 0.076 0.000 0.893 13 L HN 0.211 nan 8.230 nan 0.000 0.432 14 N N -1.515 117.165 118.700 -0.034 0.000 2.142 14 N HA -0.217 4.527 4.740 0.007 0.000 0.186 14 N C 2.014 177.642 175.510 0.196 0.000 1.023 14 N CA 1.012 54.028 53.050 -0.055 0.000 0.852 14 N CB -0.234 38.030 38.487 -0.372 0.000 0.998 14 N HN 0.459 nan 8.380 nan 0.000 0.424 15 H N 0.467 119.584 119.070 0.079 0.000 2.353 15 H HA -0.097 4.464 4.556 0.007 0.000 0.298 15 H C 1.092 176.403 175.328 -0.028 0.000 1.103 15 H CA 1.472 57.561 56.048 0.068 0.000 1.293 15 H CB 0.451 30.182 29.762 -0.051 0.000 1.372 15 H HN 0.268 nan 8.280 nan 0.000 0.501 16 Q N 0.176 119.905 119.800 -0.119 0.000 2.230 16 Q HA -0.041 4.303 4.340 0.007 0.000 0.202 16 Q C 2.740 178.706 176.000 -0.057 0.000 0.963 16 Q CA 0.516 56.261 55.803 -0.096 0.000 0.866 16 Q CB -0.377 28.301 28.738 -0.100 0.000 0.931 16 Q HN 0.351 nan 8.270 nan 0.000 0.452 17 V N 1.528 121.431 119.914 -0.019 0.000 2.287 17 V HA -0.287 3.838 4.120 0.007 0.000 0.248 17 V C 2.396 178.410 176.094 -0.135 0.000 1.053 17 V CA 1.921 64.205 62.300 -0.026 0.000 1.027 17 V CB -1.129 30.747 31.823 0.088 0.000 0.646 17 V HN 0.334 nan 8.190 nan 0.000 0.447 18 A N 0.347 123.177 122.820 0.016 0.000 1.858 18 A HA -0.258 4.067 4.320 0.007 0.000 0.216 18 A C 2.074 179.532 177.584 -0.210 0.000 1.190 18 A CA 2.179 54.180 52.037 -0.059 0.000 0.617 18 A CB -0.816 18.168 19.000 -0.027 0.000 0.827 18 A HN 0.571 nan 8.150 nan 0.000 0.443 19 N N -0.165 118.402 118.700 -0.221 0.000 2.094 19 N HA -0.136 4.609 4.740 0.007 0.000 0.191 19 N C 1.411 176.849 175.510 -0.121 0.000 1.023 19 N CA 1.291 54.233 53.050 -0.181 0.000 0.857 19 N CB -0.426 37.963 38.487 -0.163 0.000 1.013 19 N HN 0.300 nan 8.380 nan 0.000 0.426 20 L N 1.341 122.494 121.223 -0.117 0.000 2.179 20 L HA 0.052 4.397 4.340 0.007 0.000 0.208 20 L C 1.780 178.555 176.870 -0.157 0.000 1.096 20 L CA 1.133 55.942 54.840 -0.053 0.000 0.779 20 L CB -1.140 40.897 42.059 -0.038 0.000 0.922 20 L HN 0.223 nan 8.230 nan 0.000 0.443 21 N N -0.547 117.954 118.700 -0.332 0.000 2.244 21 N HA -0.112 4.633 4.740 0.007 0.000 0.183 21 N C 1.844 177.225 175.510 -0.216 0.000 1.016 21 N CA 1.113 53.916 53.050 -0.411 0.000 0.866 21 N CB 0.268 38.176 38.487 -0.966 0.000 0.980 21 N HN 0.164 nan 8.380 nan 0.000 0.430 22 V N 1.103 120.928 119.914 -0.149 0.000 2.358 22 V HA -0.176 3.949 4.120 0.007 0.000 0.246 22 V C 2.052 178.134 176.094 -0.020 0.000 1.047 22 V CA 1.120 63.389 62.300 -0.052 0.000 1.035 22 V CB -0.645 31.156 31.823 -0.037 0.000 0.658 22 V HN 0.152 nan 8.190 nan 0.000 0.452 23 F N 1.492 121.314 119.950 -0.213 0.000 2.134 23 F HA -0.179 4.353 4.527 0.008 0.000 0.299 23 F C 2.455 178.093 175.800 -0.269 0.000 1.097 23 F CA 2.171 60.015 58.000 -0.261 0.000 1.264 23 F CB -0.956 37.844 39.000 -0.333 0.000 1.001 23 F HN 0.096 nan 8.300 nan 0.000 0.479 24 T N 0.174 114.507 114.554 -0.368 0.000 2.684 24 T HA -0.163 4.192 4.350 0.007 0.000 0.267 24 T C 2.232 176.751 174.700 -0.303 0.000 1.036 24 T CA 1.893 63.710 62.100 -0.472 0.000 1.148 24 T CB -0.601 68.007 68.868 -0.433 0.000 0.863 24 T HN 0.110 nan 8.240 nan 0.000 0.436 25 V N 1.442 121.256 119.914 -0.167 0.000 2.490 25 V HA -0.121 4.003 4.120 0.007 0.000 0.250 25 V C 2.439 178.452 176.094 -0.135 0.000 1.061 25 V CA 1.503 63.752 62.300 -0.085 0.000 1.064 25 V CB -0.500 31.332 31.823 0.014 0.000 0.670 25 V HN 0.445 nan 8.190 nan 0.000 0.461 26 K N 0.082 120.393 120.400 -0.147 0.000 2.097 26 K HA -0.132 4.193 4.320 0.007 0.000 0.205 26 K C 2.098 178.552 176.600 -0.243 0.000 1.050 26 K CA 1.493 57.700 56.287 -0.133 0.000 0.938 26 K CB -0.190 32.285 32.500 -0.042 0.000 0.718 26 K HN 0.416 nan 8.250 nan 0.000 0.442 27 I N 0.670 120.992 120.570 -0.414 0.000 2.226 27 I HA -0.299 3.875 4.170 0.007 0.000 0.245 27 I C 2.252 178.160 176.117 -0.348 0.000 1.100 27 I CA 1.111 62.154 61.300 -0.428 0.000 1.374 27 I CB -0.331 37.338 38.000 -0.552 0.000 1.057 27 I HN 0.263 nan 8.210 nan 0.000 0.413 28 H N 0.328 119.085 119.070 -0.523 0.000 2.319 28 H HA -0.232 4.328 4.556 0.007 0.000 0.299 28 H C 2.120 176.822 175.328 -1.044 0.000 1.092 28 H CA 1.712 57.126 56.048 -1.057 0.000 1.302 28 H CB -0.492 28.442 29.762 -1.380 0.000 1.373 28 H HN 0.429 nan 8.280 nan 0.000 0.497 29 Q N 0.389 119.965 119.800 -0.373 0.000 2.096 29 Q HA -0.131 4.214 4.340 0.007 0.000 0.204 29 Q C 2.232 178.266 176.000 0.057 0.000 0.982 29 Q CA 1.634 57.434 55.803 -0.005 0.000 0.850 29 Q CB -0.171 28.616 28.738 0.082 0.000 0.901 29 Q HN 0.452 nan 8.270 nan 0.000 0.422 30 I N -0.186 120.351 120.570 -0.056 0.000 2.315 30 I HA -0.248 3.926 4.170 0.007 0.000 0.248 30 I C 2.322 178.426 176.117 -0.023 0.000 1.117 30 I CA 1.395 62.683 61.300 -0.020 0.000 1.404 30 I CB -0.291 37.663 38.000 -0.076 0.000 1.071 30 I HN 0.367 nan 8.210 nan 0.000 0.419 31 H N -0.043 118.895 119.070 -0.219 0.000 2.389 31 H HA -0.195 4.365 4.556 0.008 0.000 0.299 31 H C 1.839 177.134 175.328 -0.054 0.000 1.081 31 H CA 1.859 57.779 56.048 -0.213 0.000 1.345 31 H CB 0.071 29.654 29.762 -0.298 0.000 1.393 31 H HN 0.244 nan 8.280 nan 0.000 0.520 32 W N -0.521 120.742 121.300 -0.061 0.000 2.453 32 W HA -0.025 4.639 4.660 0.006 0.000 0.289 32 W C 1.241 177.501 176.519 -0.433 0.000 1.215 32 W CA 0.666 57.854 57.345 -0.261 0.000 1.297 32 W CB -0.939 28.323 29.460 -0.331 0.000 1.113 32 W HN 0.319 nan 8.180 nan 0.000 0.551 33 Y N -0.084 120.211 120.300 -0.008 0.000 2.458 33 Y HA 0.125 4.680 4.550 0.008 0.000 0.254 33 Y C 1.495 177.331 175.900 -0.108 0.000 1.120 33 Y CA -0.225 57.730 58.100 -0.242 0.000 1.282 33 Y CB -0.378 37.589 38.460 -0.821 0.000 1.109 33 Y HN -0.273 nan 8.280 nan 0.000 0.526 34 M N 0.747 120.405 119.600 0.096 0.000 2.248 34 M HA 0.350 4.834 4.480 0.007 0.000 0.337 34 M C -0.481 175.945 176.300 0.210 0.000 1.121 34 M CA 0.700 56.078 55.300 0.130 0.000 1.155 34 M CB 0.764 33.393 32.600 0.048 0.000 1.514 34 M HN -0.020 nan 8.290 nan 0.000 0.452 35 R N 1.355 121.960 120.500 0.174 0.000 2.836 35 R HA 0.903 5.247 4.340 0.007 0.000 0.269 35 R C -0.516 175.865 176.300 0.136 0.000 1.010 35 R CA -0.532 55.642 56.100 0.124 0.000 0.930 35 R CB 2.178 32.514 30.300 0.060 0.000 1.218 35 R HN 1.136 nan 8.270 nan 0.000 0.473 36 G N -0.240 108.627 108.800 0.112 0.000 2.479 36 G HA2 -0.166 3.799 3.960 0.007 0.000 0.686 36 G HA3 -0.166 3.799 3.960 0.007 0.000 0.686 36 G C 0.109 175.163 174.900 0.256 0.000 1.295 36 G CA -0.605 44.589 45.100 0.157 0.000 0.922 36 G HN 0.864 nan 8.290 nan 0.000 0.582 37 H N 0.073 119.204 119.070 0.101 0.000 2.492 37 H HA -0.101 4.459 4.556 0.008 0.000 0.296 37 H C 2.031 177.465 175.328 0.177 0.000 1.095 37 H CA 1.524 57.648 56.048 0.127 0.000 1.281 37 H CB 0.235 30.059 29.762 0.103 0.000 1.374 37 H HN 0.411 nan 8.280 nan 0.000 0.545 38 N N 0.142 119.024 118.700 0.304 0.000 2.268 38 N HA -0.003 4.741 4.740 0.007 0.000 0.204 38 N C 0.957 176.570 175.510 0.172 0.000 1.124 38 N CA -0.245 52.964 53.050 0.265 0.000 0.838 38 N CB 0.031 38.717 38.487 0.333 0.000 0.994 38 N HN 0.202 nan 8.380 nan 0.000 0.489 39 F N 0.785 120.709 119.950 -0.044 0.000 2.087 39 F HA -0.250 4.282 4.527 0.008 0.000 0.299 39 F C 1.295 176.945 175.800 -0.250 0.000 1.100 39 F CA 1.742 59.601 58.000 -0.235 0.000 1.226 39 F CB -0.173 38.541 39.000 -0.478 0.000 0.983 39 F HN 0.016 nan 8.300 nan 0.000 0.479 40 F N -0.555 119.465 119.950 0.116 0.000 2.128 40 F HA -0.139 4.392 4.527 0.007 0.000 0.295 40 F C 2.879 178.652 175.800 -0.045 0.000 1.100 40 F CA 1.646 59.656 58.000 0.016 0.000 1.260 40 F CB -1.268 37.802 39.000 0.117 0.000 1.009 40 F HN 0.036 nan 8.300 nan 0.000 0.476 41 T N -0.116 114.554 114.554 0.193 0.000 2.857 41 T HA -0.091 4.264 4.350 0.007 0.000 0.266 41 T C 2.001 176.711 174.700 0.018 0.000 1.048 41 T CA 1.018 63.179 62.100 0.102 0.000 1.139 41 T CB -0.216 68.722 68.868 0.115 0.000 0.874 41 T HN 0.030 nan 8.240 nan 0.000 0.455 42 L N 0.960 122.164 121.223 -0.031 0.000 2.156 42 L HA 0.196 4.540 4.340 0.007 0.000 0.208 42 L C 3.045 179.866 176.870 -0.081 0.000 1.095 42 L CA 1.816 56.609 54.840 -0.078 0.000 0.770 42 L CB -1.821 40.166 42.059 -0.121 0.000 0.914 42 L HN 0.510 nan 8.230 nan 0.000 0.439 43 G N -0.200 108.474 108.800 -0.210 0.000 2.446 43 G HA2 -0.267 3.698 3.960 0.007 0.000 0.217 43 G HA3 -0.267 3.698 3.960 0.007 0.000 0.217 43 G C 1.513 176.473 174.900 0.100 0.000 1.168 43 G CA 0.566 45.541 45.100 -0.207 0.000 0.771 43 G HN 0.394 nan 8.290 nan 0.000 0.551 44 E N -0.061 120.167 120.200 0.048 0.000 2.077 44 E HA -0.085 4.269 4.350 0.007 0.000 0.193 44 E C 2.484 179.118 176.600 0.056 0.000 0.989 44 E CA 0.998 57.439 56.400 0.068 0.000 0.800 44 E CB -0.047 29.690 29.700 0.062 0.000 0.746 44 E HN 0.169 nan 8.360 nan 0.000 0.452 45 K N 0.236 120.666 120.400 0.051 0.000 2.103 45 K HA -0.116 4.208 4.320 0.007 0.000 0.207 45 K C 1.840 178.507 176.600 0.111 0.000 1.048 45 K CA 1.219 57.557 56.287 0.085 0.000 0.930 45 K CB 0.033 32.584 32.500 0.085 0.000 0.716 45 K HN 0.063 nan 8.250 nan 0.000 0.444 46 M N 0.758 120.400 119.600 0.069 0.000 2.254 46 M HA -0.094 4.390 4.480 0.007 0.000 0.265 46 M C 1.119 177.385 176.300 -0.056 0.000 1.066 46 M CA 1.354 56.657 55.300 0.004 0.000 1.123 46 M CB -0.722 31.887 32.600 0.015 0.000 1.388 46 M HN 0.094 nan 8.290 nan 0.000 0.425 47 D N 0.907 121.264 120.400 -0.072 0.000 2.117 47 D HA -0.149 4.496 4.640 0.007 0.000 0.197 47 D C 1.476 177.796 176.300 0.033 0.000 0.987 47 D CA 1.212 55.160 54.000 -0.087 0.000 0.829 47 D CB -0.139 40.622 40.800 -0.066 0.000 0.961 47 D HN 0.301 nan 8.370 nan 0.000 0.460 48 D N 0.112 120.547 120.400 0.058 0.000 2.144 48 D HA -0.090 4.555 4.640 0.007 0.000 0.200 48 D C 2.178 178.549 176.300 0.118 0.000 0.978 48 D CA 0.287 54.339 54.000 0.087 0.000 0.833 48 D CB -0.182 40.679 40.800 0.102 0.000 0.961 48 D HN 0.122 nan 8.370 nan 0.000 0.470 49 L N -0.292 121.015 121.223 0.140 0.000 2.109 49 L HA -0.098 4.246 4.340 0.007 0.000 0.207 49 L C 2.186 179.107 176.870 0.085 0.000 1.086 49 L CA 1.045 55.995 54.840 0.183 0.000 0.760 49 L CB -0.586 41.531 42.059 0.097 0.000 0.910 49 L HN 0.045 nan 8.230 nan 0.000 0.437 50 Y N -0.245 119.966 120.300 -0.148 0.000 2.070 50 Y HA -0.351 4.202 4.550 0.005 0.000 0.280 50 Y C 2.693 178.501 175.900 -0.154 0.000 1.148 50 Y CA 2.168 60.113 58.100 -0.258 0.000 1.125 50 Y CB -0.246 38.002 38.460 -0.354 0.000 0.975 50 Y HN 0.166 nan 8.280 nan 0.000 0.492 51 S N -0.054 115.649 115.700 0.005 0.000 2.359 51 S HA -0.286 4.189 4.470 0.007 0.000 0.224 51 S C 1.939 176.456 174.600 -0.139 0.000 1.035 51 S CA 1.615 59.776 58.200 -0.064 0.000 1.018 51 S CB -0.528 62.684 63.200 0.020 0.000 0.876 51 S HN 0.642 nan 8.310 nan 0.000 0.448 52 E N 0.081 120.219 120.200 -0.103 0.000 2.106 52 E HA -0.132 4.223 4.350 0.007 0.000 0.192 52 E C 1.433 177.780 176.600 -0.421 0.000 0.984 52 E CA 0.960 57.229 56.400 -0.219 0.000 0.806 52 E CB -0.127 29.456 29.700 -0.194 0.000 0.750 52 E HN 0.551 nan 8.360 nan 0.000 0.458 53 F N 0.042 119.830 119.950 -0.270 0.000 2.416 53 F HA 0.162 4.695 4.527 0.009 0.000 0.296 53 F C 2.315 177.911 175.800 -0.340 0.000 1.099 53 F CA 0.858 58.684 58.000 -0.290 0.000 1.427 53 F CB -0.385 38.471 39.000 -0.240 0.000 1.079 53 F HN 0.113 nan 8.300 nan 0.000 0.536 54 G N -0.220 108.397 108.800 -0.306 0.000 2.418 54 G HA2 -0.271 3.693 3.960 0.007 0.000 0.217 54 G HA3 -0.271 3.693 3.960 0.007 0.000 0.217 54 G C 1.682 176.456 174.900 -0.210 0.000 1.158 54 G CA 0.920 45.829 45.100 -0.318 0.000 0.771 54 G HN 0.307 nan 8.290 nan 0.000 0.545 55 E N 0.670 120.751 120.200 -0.198 0.000 2.038 55 E HA -0.237 4.118 4.350 0.007 0.000 0.195 55 E C 2.356 178.856 176.600 -0.166 0.000 1.000 55 E CA 1.690 58.003 56.400 -0.145 0.000 0.803 55 E CB -0.525 29.098 29.700 -0.127 0.000 0.750 55 E HN 0.588 nan 8.360 nan 0.000 0.448 56 Q N -0.531 119.072 119.800 -0.328 0.000 2.152 56 Q HA -0.167 4.178 4.340 0.007 0.000 0.206 56 Q C 2.320 178.156 176.000 -0.273 0.000 0.985 56 Q CA 1.856 57.326 55.803 -0.555 0.000 0.863 56 Q CB -0.117 28.078 28.738 -0.905 0.000 0.904 56 Q HN 0.323 nan 8.270 nan 0.000 0.422 57 M N 0.416 119.904 119.600 -0.185 0.000 2.099 57 M HA -0.200 4.285 4.480 0.007 0.000 0.262 57 M C 1.348 177.615 176.300 -0.056 0.000 1.067 57 M CA 1.703 56.937 55.300 -0.110 0.000 1.124 57 M CB -0.486 32.031 32.600 -0.140 0.000 1.353 57 M HN 0.221 nan 8.290 nan 0.000 0.410 58 D N 0.133 120.500 120.400 -0.055 0.000 2.123 58 D HA -0.199 4.445 4.640 0.007 0.000 0.196 58 D C 1.742 178.056 176.300 0.022 0.000 0.992 58 D CA 1.493 55.484 54.000 -0.014 0.000 0.833 58 D CB -0.036 40.753 40.800 -0.018 0.000 0.954 58 D HN 0.502 nan 8.370 nan 0.000 0.455 59 E N -0.168 120.064 120.200 0.053 0.000 2.150 59 E HA -0.105 4.249 4.350 0.007 0.000 0.193 59 E C 2.242 178.923 176.600 0.134 0.000 0.985 59 E CA 0.251 56.724 56.400 0.123 0.000 0.814 59 E CB 0.255 30.106 29.700 0.252 0.000 0.752 59 E HN 0.042 nan 8.360 nan 0.000 0.466 60 V N 0.795 120.793 119.914 0.140 0.000 2.358 60 V HA -0.262 3.863 4.120 0.007 0.000 0.246 60 V C 2.224 178.349 176.094 0.051 0.000 1.047 60 V CA 1.802 64.168 62.300 0.111 0.000 1.035 60 V CB -0.631 31.248 31.823 0.093 0.000 0.658 60 V HN 0.357 nan 8.190 nan 0.000 0.452 61 A N -0.446 122.395 122.820 0.034 0.000 1.933 61 A HA -0.228 4.096 4.320 0.007 0.000 0.218 61 A C 2.178 179.775 177.584 0.021 0.000 1.175 61 A CA 1.839 53.890 52.037 0.024 0.000 0.628 61 A CB -0.408 18.609 19.000 0.028 0.000 0.814 61 A HN 0.628 nan 8.150 nan 0.000 0.444 62 E N -1.110 119.106 120.200 0.026 0.000 2.107 62 E HA -0.159 4.195 4.350 0.007 0.000 0.191 62 E C 2.288 178.898 176.600 0.016 0.000 0.982 62 E CA 0.941 57.353 56.400 0.020 0.000 0.809 62 E CB -0.089 29.625 29.700 0.023 0.000 0.756 62 E HN 0.426 nan 8.360 nan 0.000 0.459 63 R N 1.194 121.707 120.500 0.022 0.000 2.075 63 R HA -0.123 4.222 4.340 0.007 0.000 0.232 63 R C 2.154 178.458 176.300 0.008 0.000 1.126 63 R CA 0.841 56.948 56.100 0.012 0.000 0.963 63 R CB -0.720 29.588 30.300 0.015 0.000 0.858 63 R HN 0.143 nan 8.270 nan 0.000 0.435 64 L N -0.094 121.134 121.223 0.009 0.000 2.042 64 L HA -0.119 4.225 4.340 0.007 0.000 0.210 64 L C 1.756 178.620 176.870 -0.010 0.000 1.076 64 L CA 1.681 56.519 54.840 -0.003 0.000 0.749 64 L CB -0.762 41.286 42.059 -0.018 0.000 0.893 64 L HN 0.235 nan 8.230 nan 0.000 0.432 65 L N -0.242 120.977 121.223 -0.006 0.000 2.046 65 L HA -0.088 4.256 4.340 0.007 0.000 0.208 65 L C 2.698 179.565 176.870 -0.005 0.000 1.077 65 L CA 2.006 56.842 54.840 -0.006 0.000 0.747 65 L CB -1.862 40.198 42.059 0.001 0.000 0.896 65 L HN 0.390 nan 8.230 nan 0.000 0.432 66 A N -0.073 122.746 122.820 -0.002 0.000 2.019 66 A HA -0.158 4.167 4.320 0.007 0.000 0.219 66 A C 1.937 179.517 177.584 -0.006 0.000 1.164 66 A CA 1.667 53.702 52.037 -0.004 0.000 0.644 66 A CB -0.767 18.231 19.000 -0.004 0.000 0.805 66 A HN 0.583 nan 8.150 nan 0.000 0.449 67 I N -5.181 115.386 120.570 -0.006 0.000 3.861 67 I HA 0.522 4.697 4.170 0.007 0.000 0.329 67 I C 0.999 177.111 176.117 -0.008 0.000 1.321 67 I CA 0.574 61.870 61.300 -0.007 0.000 1.126 67 I CB -0.047 37.949 38.000 -0.006 0.000 1.018 67 I HN 0.309 nan 8.210 nan 0.000 0.407 68 G N 0.795 109.590 108.800 -0.010 0.000 2.159 68 G HA2 -0.176 3.788 3.960 0.007 0.000 0.227 68 G HA3 -0.176 3.788 3.960 0.007 0.000 0.227 68 G C 0.469 175.359 174.900 -0.017 0.000 0.986 68 G CA -0.290 44.803 45.100 -0.011 0.000 0.651 68 G HN 0.822 nan 8.290 nan 0.000 0.523 69 G N -0.603 108.183 108.800 -0.024 0.000 2.543 69 G HA2 0.597 4.561 3.960 0.007 0.000 0.290 69 G HA3 0.597 4.561 3.960 0.007 0.000 0.290 69 G C -0.079 174.791 174.900 -0.049 0.000 1.310 69 G CA 0.411 45.486 45.100 -0.042 0.000 1.025 69 G HN 0.946 nan 8.290 nan 0.000 0.502 70 S N 1.885 117.536 115.700 -0.082 0.000 2.652 70 S HA 0.419 4.894 4.470 0.007 0.000 0.252 70 S C -2.605 171.906 174.600 -0.148 0.000 1.219 70 S CA -0.631 57.520 58.200 -0.083 0.000 1.151 70 S CB 1.893 65.050 63.200 -0.070 0.000 1.080 70 S HN 0.534 nan 8.310 nan 0.000 0.481 71 P HA 0.233 nan 4.420 nan 0.000 0.272 71 P C -0.436 176.824 177.300 -0.065 0.000 1.223 71 P CA -0.395 62.634 63.100 -0.118 0.000 0.784 71 P CB 0.320 32.022 31.700 0.003 0.000 0.923 72 F N 0.607 120.630 119.950 0.122 0.000 2.553 72 F HA 0.078 4.610 4.527 0.007 0.000 0.356 72 F C 1.653 177.537 175.800 0.140 0.000 1.142 72 F CA 0.630 58.692 58.000 0.103 0.000 1.322 72 F CB 0.225 39.327 39.000 0.169 0.000 1.126 72 F HN 0.334 nan 8.300 nan 0.000 0.599 73 S N -0.834 114.925 115.700 0.099 0.000 3.073 73 S HA 0.232 4.706 4.470 0.007 0.000 0.252 73 S C -0.401 174.076 174.600 -0.204 0.000 0.953 73 S CA -0.127 58.092 58.200 0.032 0.000 1.105 73 S CB -0.207 63.039 63.200 0.078 0.000 1.070 73 S HN 0.728 nan 8.310 nan 0.000 0.574 74 T N -1.171 113.007 114.554 -0.627 0.000 2.900 74 T HA 0.662 5.017 4.350 0.007 0.000 0.303 74 T C 0.640 174.729 174.700 -1.018 0.000 1.142 74 T CA -0.846 60.918 62.100 -0.560 0.000 1.007 74 T CB 1.068 69.760 68.868 -0.293 0.000 1.156 74 T HN -0.062 nan 8.240 nan 0.000 0.490 75 L N 1.223 122.180 121.223 -0.443 0.000 2.042 75 L HA 0.048 4.392 4.340 0.007 0.000 0.210 75 L C 2.792 179.549 176.870 -0.189 0.000 1.076 75 L CA 1.842 56.582 54.840 -0.166 0.000 0.749 75 L CB -0.710 41.363 42.059 0.023 0.000 0.893 75 L HN 0.871 nan 8.230 nan 0.000 0.432 76 K N 0.179 120.460 120.400 -0.197 0.000 2.009 76 K HA -0.244 4.081 4.320 0.007 0.000 0.210 76 K C 2.038 178.503 176.600 -0.226 0.000 1.049 76 K CA 1.898 58.090 56.287 -0.158 0.000 0.929 76 K CB -0.131 32.295 32.500 -0.122 0.000 0.714 76 K HN 0.324 nan 8.250 nan 0.000 0.440 77 E N -0.444 119.550 120.200 -0.343 0.000 2.118 77 E HA -0.185 4.170 4.350 0.007 0.000 0.195 77 E C 1.883 178.209 176.600 -0.456 0.000 0.992 77 E CA 1.633 57.767 56.400 -0.443 0.000 0.804 77 E CB -0.181 29.288 29.700 -0.384 0.000 0.741 77 E HN 0.398 nan 8.360 nan 0.000 0.458 78 F N 0.396 120.214 119.950 -0.220 0.000 2.146 78 F HA -0.149 4.383 4.527 0.008 0.000 0.298 78 F C 2.271 177.952 175.800 -0.198 0.000 1.096 78 F CA 0.220 58.102 58.000 -0.198 0.000 1.275 78 F CB -0.106 38.844 39.000 -0.084 0.000 1.008 78 F HN -0.007 nan 8.300 nan 0.000 0.480 79 L N 0.158 121.389 121.223 0.014 0.000 2.056 79 L HA -0.192 4.152 4.340 0.007 0.000 0.207 79 L C 2.241 179.069 176.870 -0.070 0.000 1.078 79 L CA 1.471 56.300 54.840 -0.019 0.000 0.749 79 L CB -0.415 41.635 42.059 -0.016 0.000 0.901 79 L HN 0.146 nan 8.230 nan 0.000 0.433 80 E N -0.311 119.816 120.200 -0.122 0.000 2.204 80 E HA -0.186 4.168 4.350 0.007 0.000 0.194 80 E C 1.282 177.798 176.600 -0.139 0.000 0.989 80 E CA 1.253 57.578 56.400 -0.125 0.000 0.824 80 E CB 0.006 29.615 29.700 -0.151 0.000 0.756 80 E HN 0.550 nan 8.360 nan 0.000 0.477 81 N N -0.402 118.167 118.700 -0.218 0.000 2.273 81 N HA 0.131 4.876 4.740 0.007 0.000 0.192 81 N C -0.336 175.072 175.510 -0.170 0.000 1.132 81 N CA 0.054 52.983 53.050 -0.201 0.000 0.887 81 N CB 0.837 39.030 38.487 -0.490 0.000 1.048 81 N HN -0.013 nan 8.380 nan 0.000 0.490 82 A N 0.510 123.222 122.820 -0.180 0.000 2.440 82 A HA 0.298 4.622 4.320 0.007 0.000 0.251 82 A C 1.209 178.738 177.584 -0.092 0.000 1.089 82 A CA -0.149 51.750 52.037 -0.231 0.000 0.779 82 A CB 0.252 19.170 19.000 -0.137 0.000 1.022 82 A HN 0.303 nan 8.150 nan 0.000 0.492 83 S N 1.553 117.218 115.700 -0.058 0.000 2.503 83 S HA 0.078 4.553 4.470 0.007 0.000 0.217 83 S C 0.521 175.119 174.600 -0.003 0.000 0.999 83 S CA 0.371 58.617 58.200 0.076 0.000 0.914 83 S CB -0.420 62.924 63.200 0.240 0.000 0.782 83 S HN 0.469 nan 8.310 nan 0.000 0.520 84 V N 2.848 122.727 119.914 -0.060 0.000 2.655 84 V HA 0.217 4.341 4.120 0.007 0.000 0.300 84 V C 0.331 176.395 176.094 -0.051 0.000 1.044 84 V CA -0.015 62.237 62.300 -0.080 0.000 1.095 84 V CB 0.796 32.550 31.823 -0.115 0.000 0.952 84 V HN 0.471 nan 8.190 nan 0.000 0.485 85 E N 3.463 123.637 120.200 -0.043 0.000 2.214 85 E HA 0.536 4.890 4.350 0.007 0.000 0.274 85 E C -0.582 176.007 176.600 -0.018 0.000 0.977 85 E CA -0.561 55.823 56.400 -0.026 0.000 0.827 85 E CB 1.797 31.482 29.700 -0.025 0.000 1.130 85 E HN 0.872 nan 8.360 nan 0.000 0.394 86 E N 0.277 120.472 120.200 -0.008 0.000 2.369 86 E HA 0.801 5.156 4.350 0.007 0.000 0.270 86 E C -1.524 175.076 176.600 0.001 0.000 0.909 86 E CA -1.246 55.155 56.400 0.001 0.000 0.775 86 E CB 1.994 31.702 29.700 0.013 0.000 1.270 86 E HN 0.403 nan 8.360 nan 0.000 0.445 87 A N 1.919 124.741 122.820 0.003 0.000 2.549 87 A HA 0.623 4.947 4.320 0.007 0.000 0.297 87 A C -2.693 174.894 177.584 0.005 0.000 1.061 87 A CA -1.441 50.594 52.037 -0.004 0.000 0.690 87 A CB 1.057 20.042 19.000 -0.025 0.000 1.287 87 A HN 0.605 nan 8.150 nan 0.000 0.402 88 P HA 0.103 nan 4.420 nan 0.000 0.269 88 P C -1.037 176.251 177.300 -0.018 0.000 1.209 88 P CA 0.255 63.366 63.100 0.019 0.000 0.776 88 P CB 0.235 31.946 31.700 0.018 0.000 0.876 89 Y N 2.199 122.385 120.300 -0.190 0.000 2.436 89 Y HA 0.162 4.717 4.550 0.008 0.000 0.343 89 Y C 1.318 177.068 175.900 -0.250 0.000 1.008 89 Y CA 0.845 58.748 58.100 -0.329 0.000 1.241 89 Y CB 0.612 38.590 38.460 -0.802 0.000 1.153 89 Y HN 0.528 nan 8.280 nan 0.000 0.521 90 T N 1.436 115.767 114.554 -0.372 0.000 3.361 90 T HA 0.244 4.598 4.350 0.007 0.000 0.241 90 T C -0.029 174.501 174.700 -0.282 0.000 0.998 90 T CA -0.452 61.527 62.100 -0.200 0.000 1.215 90 T CB -0.011 68.785 68.868 -0.120 0.000 1.196 90 T HN 0.141 nan 8.240 nan 0.000 0.376 91 K N 3.466 123.667 120.400 -0.332 0.000 2.412 91 K HA 0.379 4.704 4.320 0.007 0.000 0.281 91 K C -2.638 173.719 176.600 -0.404 0.000 1.027 91 K CA -2.227 53.898 56.287 -0.270 0.000 0.989 91 K CB -0.096 32.283 32.500 -0.201 0.000 0.935 91 K HN 0.283 nan 8.250 nan 0.000 0.475 92 P HA -0.017 nan 4.420 nan 0.000 0.264 92 P C -0.337 176.917 177.300 -0.077 0.000 1.183 92 P CA 0.492 63.559 63.100 -0.056 0.000 0.763 92 P CB 0.487 32.210 31.700 0.037 0.000 0.807 93 K N 1.644 122.072 120.400 0.047 0.000 2.318 93 K HA 0.450 4.774 4.320 0.007 0.000 0.249 93 K C 0.105 176.786 176.600 0.135 0.000 0.942 93 K CA -0.590 55.736 56.287 0.065 0.000 0.808 93 K CB 1.710 34.263 32.500 0.088 0.000 1.189 93 K HN 0.234 nan 8.250 nan 0.000 0.428 94 T N 1.625 116.233 114.554 0.092 0.000 2.882 94 T HA 0.067 4.422 4.350 0.007 0.000 0.287 94 T C 1.581 176.354 174.700 0.122 0.000 1.014 94 T CA -0.282 61.876 62.100 0.096 0.000 1.049 94 T CB 0.513 69.420 68.868 0.065 0.000 1.001 94 T HN 0.511 nan 8.240 nan 0.000 0.525 95 M N 2.165 121.847 119.600 0.136 0.000 2.082 95 M HA -0.121 4.364 4.480 0.007 0.000 0.258 95 M C 1.552 177.965 176.300 0.189 0.000 1.069 95 M CA 1.969 57.368 55.300 0.166 0.000 1.102 95 M CB -0.615 32.114 32.600 0.216 0.000 1.336 95 M HN 0.584 nan 8.290 nan 0.000 0.404 96 D N -0.325 120.193 120.400 0.197 0.000 2.116 96 D HA -0.207 4.437 4.640 0.007 0.000 0.193 96 D C 2.074 178.449 176.300 0.126 0.000 0.998 96 D CA 1.577 55.693 54.000 0.194 0.000 0.836 96 D CB -0.405 40.471 40.800 0.126 0.000 0.951 96 D HN 0.572 nan 8.370 nan 0.000 0.449 97 Q N -0.301 119.553 119.800 0.089 0.000 2.084 97 Q HA -0.087 4.257 4.340 0.007 0.000 0.202 97 Q C 2.467 178.497 176.000 0.050 0.000 0.978 97 Q CA 0.722 56.560 55.803 0.057 0.000 0.844 97 Q CB -0.096 28.667 28.738 0.042 0.000 0.898 97 Q HN 0.335 nan 8.270 nan 0.000 0.426 98 L N -0.254 121.010 121.223 0.068 0.000 2.083 98 L HA -0.176 4.169 4.340 0.007 0.000 0.209 98 L C 2.355 179.220 176.870 -0.008 0.000 1.083 98 L CA 0.683 55.550 54.840 0.046 0.000 0.752 98 L CB -0.318 41.782 42.059 0.069 0.000 0.899 98 L HN 0.328 nan 8.230 nan 0.000 0.433 99 M N -0.836 118.767 119.600 0.005 0.000 2.394 99 M HA -0.125 4.359 4.480 0.007 0.000 0.264 99 M C 1.968 178.249 176.300 -0.031 0.000 1.073 99 M CA 1.347 56.614 55.300 -0.054 0.000 1.111 99 M CB -0.784 31.834 32.600 0.029 0.000 1.401 99 M HN 0.256 nan 8.290 nan 0.000 0.448 100 E N 0.407 120.618 120.200 0.020 0.000 2.107 100 E HA -0.201 4.153 4.350 0.007 0.000 0.191 100 E C 1.574 178.160 176.600 -0.022 0.000 0.982 100 E CA 1.157 57.566 56.400 0.015 0.000 0.809 100 E CB 0.036 29.754 29.700 0.030 0.000 0.756 100 E HN 0.395 nan 8.360 nan 0.000 0.459 101 D N 0.361 120.744 120.400 -0.028 0.000 2.144 101 D HA -0.138 4.507 4.640 0.007 0.000 0.200 101 D C 1.849 178.108 176.300 -0.069 0.000 0.978 101 D CA 0.562 54.538 54.000 -0.040 0.000 0.833 101 D CB 0.001 40.789 40.800 -0.021 0.000 0.961 101 D HN 0.086 nan 8.370 nan 0.000 0.470 102 L N 0.091 121.253 121.223 -0.102 0.000 1.976 102 L HA -0.128 4.217 4.340 0.007 0.000 0.209 102 L C 2.249 179.011 176.870 -0.180 0.000 1.071 102 L CA 1.198 55.948 54.840 -0.148 0.000 0.746 102 L CB -0.610 41.258 42.059 -0.319 0.000 0.890 102 L HN 0.019 nan 8.230 nan 0.000 0.432 103 V N 0.432 120.249 119.914 -0.161 0.000 2.392 103 V HA -0.222 3.903 4.120 0.007 0.000 0.249 103 V C 2.714 178.755 176.094 -0.088 0.000 1.059 103 V CA 1.723 63.968 62.300 -0.092 0.000 1.051 103 V CB -1.154 30.671 31.823 0.003 0.000 0.658 103 V HN 0.671 nan 8.190 nan 0.000 0.455 104 G N -0.753 107.994 108.800 -0.087 0.000 2.418 104 G HA2 -0.218 3.746 3.960 0.007 0.000 0.217 104 G HA3 -0.218 3.746 3.960 0.007 0.000 0.217 104 G C 1.679 176.490 174.900 -0.149 0.000 1.158 104 G CA 1.452 46.500 45.100 -0.088 0.000 0.771 104 G HN 0.479 nan 8.290 nan 0.000 0.545 105 T N 1.192 115.618 114.554 -0.213 0.000 2.904 105 T HA 0.063 4.417 4.350 0.007 0.000 0.267 105 T C 2.410 176.789 174.700 -0.534 0.000 1.059 105 T CA 0.460 62.343 62.100 -0.363 0.000 1.137 105 T CB -0.099 68.523 68.868 -0.409 0.000 0.879 105 T HN 0.130 nan 8.240 nan 0.000 0.467 106 L N 0.605 121.547 121.223 -0.468 0.000 2.083 106 L HA -0.081 4.264 4.340 0.007 0.000 0.209 106 L C 2.664 179.383 176.870 -0.252 0.000 1.083 106 L CA 1.389 55.983 54.840 -0.410 0.000 0.752 106 L CB -0.418 41.512 42.059 -0.214 0.000 0.899 106 L HN 0.298 nan 8.230 nan 0.000 0.433 107 E N -0.010 120.090 120.200 -0.166 0.000 2.107 107 E HA -0.220 4.135 4.350 0.007 0.000 0.191 107 E C 2.239 178.773 176.600 -0.110 0.000 0.982 107 E CA 0.774 57.119 56.400 -0.092 0.000 0.809 107 E CB -0.056 29.615 29.700 -0.048 0.000 0.756 107 E HN 0.390 nan 8.360 nan 0.000 0.459 108 L N 0.773 121.907 121.223 -0.149 0.000 2.079 108 L HA -0.200 4.145 4.340 0.007 0.000 0.210 108 L C 2.007 178.784 176.870 -0.155 0.000 1.081 108 L CA 1.120 55.883 54.840 -0.128 0.000 0.752 108 L CB 0.018 41.994 42.059 -0.138 0.000 0.896 108 L HN 0.169 nan 8.230 nan 0.000 0.433 109 L N -0.725 120.323 121.223 -0.291 0.000 2.095 109 L HA -0.142 4.203 4.340 0.007 0.000 0.204 109 L C 2.784 179.392 176.870 -0.436 0.000 1.080 109 L CA 0.997 55.574 54.840 -0.440 0.000 0.759 109 L CB -0.564 41.093 42.059 -0.669 0.000 0.914 109 L HN 0.271 nan 8.230 nan 0.000 0.439 110 R N 0.526 120.866 120.500 -0.266 0.000 2.113 110 R HA -0.232 4.113 4.340 0.007 0.000 0.244 110 R C 1.709 178.027 176.300 0.029 0.000 1.142 110 R CA 2.392 58.444 56.100 -0.080 0.000 0.953 110 R CB -0.256 30.031 30.300 -0.022 0.000 0.860 110 R HN 0.336 nan 8.270 nan 0.000 0.438 111 D N -0.032 120.376 120.400 0.014 0.000 2.149 111 D HA -0.100 4.545 4.640 0.007 0.000 0.201 111 D C 1.792 178.162 176.300 0.116 0.000 0.972 111 D CA 1.039 55.072 54.000 0.056 0.000 0.835 111 D CB -0.168 40.649 40.800 0.029 0.000 0.966 111 D HN 0.437 nan 8.370 nan 0.000 0.476 112 E N -0.332 119.955 120.200 0.145 0.000 2.106 112 E HA -0.158 4.196 4.350 0.007 0.000 0.192 112 E C 1.836 178.751 176.600 0.525 0.000 0.984 112 E CA 0.589 57.167 56.400 0.297 0.000 0.806 112 E CB -0.055 29.816 29.700 0.285 0.000 0.750 112 E HN 0.300 nan 8.360 nan 0.000 0.458 113 Y N 1.153 121.613 120.300 0.267 0.000 2.274 113 Y HA -0.160 4.393 4.550 0.006 0.000 0.290 113 Y C 2.315 178.282 175.900 0.112 0.000 1.145 113 Y CA 0.890 59.167 58.100 0.295 0.000 1.203 113 Y CB -0.462 38.144 38.460 0.243 0.000 0.984 113 Y HN -0.077 nan 8.280 nan 0.000 0.533 114 K N 0.619 121.161 120.400 0.237 0.000 2.032 114 K HA -0.219 4.106 4.320 0.007 0.000 0.209 114 K C 2.065 178.677 176.600 0.020 0.000 1.048 114 K CA 1.689 58.038 56.287 0.103 0.000 0.927 114 K CB -0.288 32.262 32.500 0.084 0.000 0.712 114 K HN 0.249 nan 8.250 nan 0.000 0.441 115 Q N -0.940 118.877 119.800 0.028 0.000 2.061 115 Q HA -0.064 4.281 4.340 0.007 0.000 0.204 115 Q C 2.069 177.897 176.000 -0.288 0.000 0.984 115 Q CA 2.074 57.840 55.803 -0.062 0.000 0.846 115 Q CB -0.559 28.193 28.738 0.024 0.000 0.902 115 Q HN 0.544 nan 8.270 nan 0.000 0.421 116 G N 0.161 108.600 108.800 -0.602 0.000 2.422 116 G HA2 -0.231 3.734 3.960 0.007 0.000 0.218 116 G HA3 -0.231 3.734 3.960 0.007 0.000 0.218 116 G C 1.350 175.912 174.900 -0.563 0.000 1.146 116 G CA 0.765 45.084 45.100 -1.302 0.000 0.769 116 G HN 0.282 nan 8.290 nan 0.000 0.547 117 I N 0.502 120.904 120.570 -0.281 0.000 2.179 117 I HA -0.154 4.020 4.170 0.007 0.000 0.242 117 I C 2.766 178.799 176.117 -0.139 0.000 1.088 117 I CA 1.355 62.560 61.300 -0.158 0.000 1.357 117 I CB -0.217 37.745 38.000 -0.063 0.000 1.051 117 I HN 0.238 nan 8.210 nan 0.000 0.409 118 E N 0.394 120.519 120.200 -0.125 0.000 2.110 118 E HA -0.246 4.108 4.350 0.007 0.000 0.193 118 E C 2.069 178.601 176.600 -0.113 0.000 0.988 118 E CA 1.092 57.435 56.400 -0.095 0.000 0.804 118 E CB -0.159 29.499 29.700 -0.069 0.000 0.745 118 E HN 0.329 nan 8.360 nan 0.000 0.458 119 L N 0.607 121.729 121.223 -0.168 0.000 2.056 119 L HA -0.114 4.231 4.340 0.007 0.000 0.207 119 L C 2.387 179.176 176.870 -0.135 0.000 1.078 119 L CA 2.064 56.810 54.840 -0.157 0.000 0.749 119 L CB -0.773 41.152 42.059 -0.223 0.000 0.901 119 L HN 0.015 nan 8.230 nan 0.000 0.433 120 T N -1.833 112.620 114.554 -0.167 0.000 3.023 120 T HA -0.139 4.216 4.350 0.007 0.000 0.266 120 T C 1.568 176.215 174.700 -0.089 0.000 1.093 120 T CA 1.297 63.323 62.100 -0.123 0.000 1.129 120 T CB -0.331 68.450 68.868 -0.145 0.000 0.899 120 T HN 0.540 nan 8.240 nan 0.000 0.491 121 D N 0.680 121.028 120.400 -0.088 0.000 2.084 121 D HA -0.040 4.604 4.640 0.007 0.000 0.194 121 D C 2.291 178.559 176.300 -0.053 0.000 0.990 121 D CA 1.083 55.045 54.000 -0.064 0.000 0.826 121 D CB -0.005 40.760 40.800 -0.059 0.000 0.971 121 D HN 0.207 nan 8.370 nan 0.000 0.453 122 K N 0.160 120.528 120.400 -0.055 0.000 2.148 122 K HA -0.077 4.247 4.320 0.007 0.000 0.204 122 K C 1.674 178.252 176.600 -0.038 0.000 1.050 122 K CA 0.823 57.085 56.287 -0.043 0.000 0.942 122 K CB 0.013 32.488 32.500 -0.042 0.000 0.724 122 K HN 0.400 nan 8.250 nan 0.000 0.446 123 E N -0.547 119.627 120.200 -0.043 0.000 2.502 123 E HA 0.005 4.360 4.350 0.007 0.000 0.194 123 E C 0.697 177.277 176.600 -0.032 0.000 1.062 123 E CA 0.320 56.699 56.400 -0.034 0.000 0.867 123 E CB 0.249 29.929 29.700 -0.034 0.000 0.888 123 E HN 0.424 nan 8.360 nan 0.000 0.510 124 G N 3.084 111.862 108.800 -0.036 0.000 2.179 124 G HA2 -0.262 3.703 3.960 0.007 0.000 0.257 124 G HA3 -0.262 3.703 3.960 0.007 0.000 0.257 124 G C -0.085 174.794 174.900 -0.035 0.000 1.010 124 G CA 0.469 45.549 45.100 -0.033 0.000 0.736 124 G HN 0.287 nan 8.290 nan 0.000 0.513 125 D N 0.621 120.997 120.400 -0.041 0.000 2.483 125 D HA 0.268 4.913 4.640 0.007 0.000 0.220 125 D C 1.331 177.601 176.300 -0.050 0.000 1.173 125 D CA -0.341 53.635 54.000 -0.041 0.000 0.964 125 D CB 0.004 40.780 40.800 -0.039 0.000 1.046 125 D HN 0.326 nan 8.370 nan 0.000 0.517 126 D N 2.289 122.662 120.400 -0.045 0.000 2.117 126 D HA -0.133 4.511 4.640 0.007 0.000 0.197 126 D C 1.982 178.247 176.300 -0.058 0.000 0.987 126 D CA 0.823 54.793 54.000 -0.049 0.000 0.829 126 D CB 0.470 41.246 40.800 -0.040 0.000 0.961 126 D HN 0.288 nan 8.370 nan 0.000 0.460 127 V N 1.512 121.394 119.914 -0.054 0.000 2.295 127 V HA -0.229 3.895 4.120 0.007 0.000 0.246 127 V C 2.619 178.663 176.094 -0.084 0.000 1.049 127 V CA 1.973 64.235 62.300 -0.063 0.000 1.024 127 V CB -0.811 30.982 31.823 -0.050 0.000 0.648 127 V HN 0.220 nan 8.190 nan 0.000 0.447 128 T N 0.019 114.529 114.554 -0.073 0.000 2.746 128 T HA -0.219 4.136 4.350 0.007 0.000 0.267 128 T C 1.906 176.538 174.700 -0.114 0.000 1.039 128 T CA 1.621 63.671 62.100 -0.082 0.000 1.142 128 T CB -0.558 68.282 68.868 -0.045 0.000 0.866 128 T HN 0.564 nan 8.240 nan 0.000 0.444 129 N N 1.266 119.904 118.700 -0.103 0.000 2.060 129 N HA -0.225 4.519 4.740 0.007 0.000 0.195 129 N C 1.768 177.205 175.510 -0.121 0.000 1.028 129 N CA 1.790 54.775 53.050 -0.109 0.000 0.861 129 N CB -0.259 38.176 38.487 -0.087 0.000 1.029 129 N HN 0.435 nan 8.380 nan 0.000 0.428 130 D N 0.368 120.696 120.400 -0.120 0.000 2.183 130 D HA -0.144 4.501 4.640 0.007 0.000 0.203 130 D C 2.155 178.332 176.300 -0.204 0.000 0.969 130 D CA 0.471 54.395 54.000 -0.127 0.000 0.842 130 D CB 0.037 40.778 40.800 -0.099 0.000 0.957 130 D HN 0.395 nan 8.370 nan 0.000 0.484 131 M N 0.094 119.532 119.600 -0.270 0.000 2.067 131 M HA -0.212 4.272 4.480 0.007 0.000 0.260 131 M C 1.908 177.781 176.300 -0.710 0.000 1.069 131 M CA 1.119 56.113 55.300 -0.510 0.000 1.117 131 M CB -0.042 32.300 32.600 -0.431 0.000 1.334 131 M HN 0.001 nan 8.290 nan 0.000 0.407 132 L N 0.852 121.826 121.223 -0.414 0.000 2.042 132 L HA -0.185 4.160 4.340 0.007 0.000 0.210 132 L C 2.295 179.105 176.870 -0.099 0.000 1.076 132 L CA 1.792 56.468 54.840 -0.273 0.000 0.749 132 L CB -1.111 40.841 42.059 -0.178 0.000 0.893 132 L HN 0.410 nan 8.230 nan 0.000 0.432 133 I N -0.992 119.517 120.570 -0.102 0.000 2.226 133 I HA -0.316 3.859 4.170 0.007 0.000 0.245 133 I C 2.546 178.669 176.117 0.009 0.000 1.100 133 I CA 1.171 62.460 61.300 -0.019 0.000 1.374 133 I CB -0.427 37.551 38.000 -0.037 0.000 1.057 133 I HN 0.226 nan 8.210 nan 0.000 0.413 134 A N 0.792 123.564 122.820 -0.080 0.000 1.902 134 A HA -0.203 4.121 4.320 0.007 0.000 0.217 134 A C 2.237 179.909 177.584 0.146 0.000 1.181 134 A CA 1.471 53.492 52.037 -0.026 0.000 0.623 134 A CB -1.099 17.826 19.000 -0.125 0.000 0.818 134 A HN 0.394 nan 8.150 nan 0.000 0.443 135 F N -0.183 119.819 119.950 0.086 0.000 2.134 135 F HA -0.179 4.351 4.527 0.005 0.000 0.299 135 F C 2.457 178.388 175.800 0.218 0.000 1.097 135 F CA 1.404 59.494 58.000 0.150 0.000 1.264 135 F CB -0.081 39.074 39.000 0.259 0.000 1.001 135 F HN 0.210 nan 8.300 nan 0.000 0.479 136 K N 1.101 121.769 120.400 0.446 0.000 2.147 136 K HA -0.151 4.173 4.320 0.007 0.000 0.205 136 K C 2.183 178.918 176.600 0.224 0.000 1.049 136 K CA 1.018 57.498 56.287 0.323 0.000 0.936 136 K CB -0.213 32.458 32.500 0.285 0.000 0.722 136 K HN 0.184 nan 8.250 nan 0.000 0.446 137 A N 0.728 123.663 122.820 0.191 0.000 1.883 137 A HA -0.203 4.121 4.320 0.007 0.000 0.217 137 A C 2.181 179.885 177.584 0.199 0.000 1.186 137 A CA 2.297 54.428 52.037 0.157 0.000 0.624 137 A CB -0.972 18.096 19.000 0.114 0.000 0.822 137 A HN 0.498 nan 8.150 nan 0.000 0.444 138 S N -0.375 115.461 115.700 0.228 0.000 2.368 138 S HA -0.099 4.376 4.470 0.007 0.000 0.224 138 S C 1.942 176.776 174.600 0.389 0.000 1.029 138 S CA 1.283 59.654 58.200 0.284 0.000 0.988 138 S CB -0.601 62.728 63.200 0.216 0.000 0.838 138 S HN 0.470 nan 8.310 nan 0.000 0.462 139 I N 1.633 122.378 120.570 0.292 0.000 2.208 139 I HA -0.168 4.006 4.170 0.007 0.000 0.245 139 I C 2.214 178.503 176.117 0.287 0.000 1.097 139 I CA 1.518 62.984 61.300 0.277 0.000 1.363 139 I CB -0.497 37.605 38.000 0.170 0.000 1.051 139 I HN 0.285 nan 8.210 nan 0.000 0.413 140 D N 0.827 121.373 120.400 0.244 0.000 2.117 140 D HA -0.186 4.459 4.640 0.007 0.000 0.198 140 D C 2.118 178.595 176.300 0.294 0.000 0.982 140 D CA 1.133 55.264 54.000 0.218 0.000 0.828 140 D CB -0.155 40.740 40.800 0.159 0.000 0.967 140 D HN 0.249 nan 8.370 nan 0.000 0.464 141 K N -0.042 120.553 120.400 0.324 0.000 2.057 141 K HA -0.135 4.189 4.320 0.007 0.000 0.207 141 K C 1.993 178.832 176.600 0.399 0.000 1.049 141 K CA 1.041 57.569 56.287 0.402 0.000 0.931 141 K CB 0.018 32.704 32.500 0.310 0.000 0.714 141 K HN 0.331 nan 8.250 nan 0.000 0.440 142 H N -0.034 119.210 119.070 0.289 0.000 2.428 142 H HA -0.042 4.518 4.556 0.006 0.000 0.296 142 H C 2.238 177.782 175.328 0.360 0.000 1.062 142 H CA 1.280 57.513 56.048 0.308 0.000 1.350 142 H CB 0.124 30.148 29.762 0.437 0.000 1.403 142 H HN 0.209 nan 8.280 nan 0.000 0.533 143 I N 0.202 121.025 120.570 0.422 0.000 2.226 143 I HA -0.294 3.881 4.170 0.007 0.000 0.245 143 I C 2.646 178.950 176.117 0.312 0.000 1.100 143 I CA 1.181 62.670 61.300 0.315 0.000 1.374 143 I CB -0.251 37.882 38.000 0.221 0.000 1.057 143 I HN 0.322 nan 8.210 nan 0.000 0.413 144 W N 1.892 123.277 121.300 0.141 0.000 2.332 144 W HA -0.246 4.418 4.660 0.005 0.000 0.321 144 W C 2.383 178.945 176.519 0.071 0.000 1.219 144 W CA 1.559 58.958 57.345 0.090 0.000 1.277 144 W CB -0.578 28.917 29.460 0.058 0.000 1.161 144 W HN -0.030 nan 8.180 nan 0.000 0.476 145 M N -0.557 118.732 119.600 -0.519 0.000 2.065 145 M HA -0.189 4.295 4.480 0.007 0.000 0.259 145 M C 2.232 178.243 176.300 -0.482 0.000 1.069 145 M CA 2.043 56.815 55.300 -0.880 0.000 1.110 145 M CB -1.220 30.874 32.600 -0.844 0.000 1.328 145 M HN -0.011 nan 8.290 nan 0.000 0.405 146 F N 0.570 120.460 119.950 -0.100 0.000 2.186 146 F HA -0.156 4.376 4.527 0.007 0.000 0.299 146 F C 2.530 178.376 175.800 0.077 0.000 1.090 146 F CA 1.011 59.011 58.000 -0.000 0.000 1.307 146 F CB -0.367 38.639 39.000 0.010 0.000 1.019 146 F HN 0.003 nan 8.300 nan 0.000 0.489 147 K N 0.296 120.820 120.400 0.206 0.000 2.097 147 K HA -0.077 4.247 4.320 0.007 0.000 0.206 147 K C 2.272 178.940 176.600 0.112 0.000 1.049 147 K CA 1.162 57.549 56.287 0.167 0.000 0.933 147 K CB -0.743 31.854 32.500 0.163 0.000 0.717 147 K HN 0.263 nan 8.250 nan 0.000 0.442 148 A N 0.697 123.528 122.820 0.018 0.000 1.898 148 A HA -0.143 4.181 4.320 0.007 0.000 0.216 148 A C 2.053 179.643 177.584 0.010 0.000 1.181 148 A CA 1.009 53.028 52.037 -0.030 0.000 0.620 148 A CB -0.701 18.174 19.000 -0.209 0.000 0.819 148 A HN 0.331 nan 8.150 nan 0.000 0.442 149 F N 0.652 120.537 119.950 -0.110 0.000 2.161 149 F HA -0.141 4.390 4.527 0.008 0.000 0.300 149 F C 1.601 177.408 175.800 0.012 0.000 1.089 149 F CA 1.710 59.680 58.000 -0.050 0.000 1.282 149 F CB -0.123 38.858 39.000 -0.031 0.000 1.010 149 F HN 0.127 nan 8.300 nan 0.000 0.485 150 L N 0.026 121.354 121.223 0.175 0.000 2.552 150 L HA 0.181 4.525 4.340 0.007 0.000 0.227 150 L C 1.538 178.403 176.870 -0.009 0.000 1.146 150 L CA 0.669 55.559 54.840 0.084 0.000 0.858 150 L CB -0.871 41.298 42.059 0.183 0.000 0.969 150 L HN 0.454 nan 8.230 nan 0.000 0.451 151 G N 0.545 109.333 108.800 -0.020 0.000 2.140 151 G HA2 -0.224 3.740 3.960 0.007 0.000 0.211 151 G HA3 -0.224 3.740 3.960 0.007 0.000 0.211 151 G C -0.054 174.858 174.900 0.020 0.000 1.013 151 G CA -0.255 44.833 45.100 -0.020 0.000 0.705 151 G HN 0.339 nan 8.290 nan 0.000 0.508 152 K N -0.506 119.924 120.400 0.049 0.000 2.502 152 K HA 0.747 5.072 4.320 0.007 0.000 0.257 152 K C 0.432 177.091 176.600 0.098 0.000 0.938 152 K CA -0.286 56.041 56.287 0.068 0.000 0.819 152 K CB 2.097 34.641 32.500 0.073 0.000 1.333 152 K HN 0.652 nan 8.250 nan 0.000 0.434 153 A N 2.505 125.382 122.820 0.097 0.000 2.425 153 A HA 0.208 4.533 4.320 0.007 0.000 0.242 153 A C -1.565 176.105 177.584 0.143 0.000 1.077 153 A CA -0.776 51.334 52.037 0.122 0.000 0.781 153 A CB -0.251 18.802 19.000 0.088 0.000 1.020 153 A HN 0.551 nan 8.150 nan 0.000 0.494 154 P HA -0.089 nan 4.420 nan 0.000 0.217 154 P C 0.798 178.177 177.300 0.131 0.000 1.150 154 P CA 1.228 64.446 63.100 0.198 0.000 0.832 154 P CB 0.082 31.932 31.700 0.251 0.000 0.787 155 L N -1.420 119.861 121.223 0.098 0.000 2.700 155 L HA 0.198 4.542 4.340 0.007 0.000 0.234 155 L C 1.058 177.962 176.870 0.057 0.000 1.156 155 L CA -0.536 54.346 54.840 0.070 0.000 0.946 155 L CB -0.672 41.420 42.059 0.055 0.000 1.216 155 L HN -0.060 nan 8.230 nan 0.000 0.493 156 E N 0.000 120.238 120.200 0.063 0.000 2.725 156 E HA 0.000 4.354 4.350 0.007 0.000 0.291 156 E CA 0.000 56.431 56.400 0.052 0.000 0.976 156 E CB 0.000 29.735 29.700 0.058 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440