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 1fh5_1_L DATA FIRST_RESID 2 DATA SEQUENCE DIVLTQSPAT LSVTPGESVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYYcQQ SNSWPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.316 176.300 0.027 0.000 2.045 2 D CA 0.000 54.015 54.000 0.024 0.000 0.868 2 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 3 I N 1.524 122.100 120.570 0.011 0.000 2.330 3 I HA 0.371 3.058 4.170 -2.471 0.000 0.289 3 I C 0.108 176.219 176.117 -0.010 0.000 1.001 3 I CA -0.839 60.464 61.300 0.005 0.000 1.193 3 I CB 0.952 38.950 38.000 -0.004 0.000 1.345 3 I HN 0.124 nan 8.210 nan 0.000 0.461 4 V N 7.366 127.281 119.914 0.002 0.000 2.432 4 V HA 0.336 2.973 4.120 -2.471 0.000 0.275 4 V C 0.380 176.475 176.094 0.002 0.000 1.043 4 V CA -0.525 61.777 62.300 0.003 0.000 0.925 4 V CB 1.763 33.593 31.823 0.013 0.000 0.985 4 V HN 0.448 nan 8.190 nan 0.000 0.466 5 L N 4.861 126.081 121.223 -0.005 0.000 2.276 5 L HA 0.415 3.273 4.340 -2.471 0.000 0.286 5 L C 0.169 177.051 176.870 0.020 0.000 1.024 5 L CA -0.221 54.611 54.840 -0.012 0.000 0.826 5 L CB 1.441 43.459 42.059 -0.069 0.000 1.211 5 L HN 0.597 nan 8.230 nan 0.000 0.422 6 T N 2.936 117.510 114.554 0.035 0.000 2.811 6 T HA 0.267 3.134 4.350 -2.471 0.000 0.309 6 T C 0.076 174.816 174.700 0.067 0.000 1.005 6 T CA -0.459 61.671 62.100 0.050 0.000 0.955 6 T CB 0.513 69.410 68.868 0.049 0.000 0.970 6 T HN 0.479 nan 8.240 nan 0.000 0.496 7 Q N 1.977 121.822 119.800 0.075 0.000 2.260 7 Q HA 0.658 3.516 4.340 -2.471 0.000 0.238 7 Q C -0.306 175.752 176.000 0.096 0.000 0.948 7 Q CA -0.703 55.163 55.803 0.106 0.000 0.895 7 Q CB 1.312 30.119 28.738 0.115 0.000 1.218 7 Q HN 0.774 nan 8.270 nan 0.000 0.470 8 S N 0.575 116.342 115.700 0.112 0.000 2.542 8 S HA 0.563 3.550 4.470 -2.471 0.000 0.276 8 S C -2.805 171.844 174.600 0.081 0.000 1.148 8 S CA -1.209 57.040 58.200 0.082 0.000 0.886 8 S CB 1.725 64.966 63.200 0.068 0.000 1.109 8 S HN 0.425 nan 8.310 nan 0.000 0.458 9 P HA 0.519 nan 4.420 nan 0.000 0.281 9 P C 0.842 178.170 177.300 0.047 0.000 1.281 9 P CA -0.594 62.534 63.100 0.045 0.000 0.811 9 P CB 0.970 32.688 31.700 0.030 0.000 1.154 10 A N 1.142 123.983 122.820 0.034 0.000 1.917 10 A HA -0.043 2.794 4.320 -2.471 0.000 0.219 10 A C 1.104 178.707 177.584 0.031 0.000 1.182 10 A CA 2.171 54.225 52.037 0.029 0.000 0.633 10 A CB -1.468 17.541 19.000 0.015 0.000 0.819 10 A HN 0.766 nan 8.150 nan 0.000 0.448 11 T N -3.977 110.592 114.554 0.025 0.000 2.903 11 T HA 0.612 3.479 4.350 -2.471 0.000 0.299 11 T C -1.112 173.610 174.700 0.037 0.000 1.093 11 T CA -0.614 61.506 62.100 0.034 0.000 1.002 11 T CB 1.738 70.612 68.868 0.010 0.000 1.127 11 T HN 0.557 nan 8.240 nan 0.000 0.488 12 L N 1.235 122.492 121.223 0.057 0.000 2.528 12 L HA 0.630 3.487 4.340 -2.471 0.000 0.267 12 L C -0.803 176.111 176.870 0.074 0.000 0.961 12 L CA -0.214 54.659 54.840 0.056 0.000 0.866 12 L CB 2.334 44.426 42.059 0.055 0.000 1.248 12 L HN 0.864 nan 8.230 nan 0.000 0.404 13 S N 3.449 119.186 115.700 0.061 0.000 2.465 13 S HA 0.754 3.741 4.470 -2.471 0.000 0.279 13 S C -0.714 173.942 174.600 0.095 0.000 1.201 13 S CA -0.387 57.860 58.200 0.079 0.000 1.053 13 S CB 1.295 64.541 63.200 0.077 0.000 0.953 13 S HN 0.558 nan 8.310 nan 0.000 0.488 14 V N 3.955 123.944 119.914 0.125 0.000 2.932 14 V HA 0.547 3.184 4.120 -2.471 0.000 0.307 14 V C -0.373 175.836 176.094 0.191 0.000 1.147 14 V CA -0.490 61.898 62.300 0.147 0.000 0.951 14 V CB 2.425 34.344 31.823 0.159 0.000 1.031 14 V HN 0.830 nan 8.190 nan 0.000 0.426 15 T N 7.282 121.921 114.554 0.142 0.000 2.904 15 T HA 0.437 3.305 4.350 -2.471 0.000 0.290 15 T C -2.714 172.085 174.700 0.165 0.000 1.018 15 T CA -0.884 61.298 62.100 0.138 0.000 1.075 15 T CB 1.252 70.163 68.868 0.072 0.000 0.986 15 T HN 0.620 nan 8.240 nan 0.000 0.523 16 P HA 0.254 nan 4.420 nan 0.000 0.262 16 P C 0.946 178.264 177.300 0.030 0.000 1.199 16 P CA 0.854 64.017 63.100 0.106 0.000 0.763 16 P CB 0.304 32.067 31.700 0.105 0.000 0.790 17 G N 2.074 110.864 108.800 -0.017 0.000 2.307 17 G HA2 -0.160 2.317 3.960 -2.471 0.000 0.210 17 G HA3 -0.160 2.317 3.960 -2.471 0.000 0.210 17 G C 0.244 175.122 174.900 -0.037 0.000 1.005 17 G CA -0.449 44.632 45.100 -0.032 0.000 0.634 17 G HN 0.461 nan 8.290 nan 0.000 0.496 18 E N 1.253 121.443 120.200 -0.018 0.000 2.391 18 E HA 0.513 3.380 4.350 -2.471 0.000 0.255 18 E C 0.655 177.219 176.600 -0.059 0.000 1.187 18 E CA 0.638 57.023 56.400 -0.024 0.000 0.941 18 E CB 1.250 30.953 29.700 0.005 0.000 1.010 18 E HN 0.742 nan 8.360 nan 0.000 0.458 19 S N -0.797 114.863 115.700 -0.066 0.000 2.532 19 S HA 0.710 3.697 4.470 -2.471 0.000 0.301 19 S C -0.075 174.469 174.600 -0.094 0.000 1.083 19 S CA -0.805 57.334 58.200 -0.103 0.000 1.025 19 S CB 1.413 64.552 63.200 -0.101 0.000 1.056 19 S HN 0.360 nan 8.310 nan 0.000 0.494 20 V N -0.971 118.864 119.914 -0.132 0.000 3.141 20 V HA 0.961 3.598 4.120 -2.471 0.000 0.312 20 V C -0.774 175.233 176.094 -0.146 0.000 1.157 20 V CA -0.881 61.347 62.300 -0.120 0.000 1.041 20 V CB 1.581 33.330 31.823 -0.125 0.000 1.071 20 V HN 1.026 nan 8.190 nan 0.000 0.441 21 S N 2.461 118.091 115.700 -0.116 0.000 2.672 21 S HA 0.780 3.767 4.470 -2.471 0.000 0.291 21 S C -0.831 173.713 174.600 -0.092 0.000 1.145 21 S CA -0.566 57.562 58.200 -0.119 0.000 1.013 21 S CB 1.144 64.301 63.200 -0.073 0.000 1.017 21 S HN 0.771 nan 8.310 nan 0.000 0.487 22 L N 1.919 123.062 121.223 -0.133 0.000 2.329 22 L HA 0.653 3.510 4.340 -2.471 0.000 0.279 22 L C 0.214 177.155 176.870 0.117 0.000 1.014 22 L CA -0.559 54.266 54.840 -0.025 0.000 0.814 22 L CB 1.866 43.886 42.059 -0.065 0.000 1.257 22 L HN 0.513 nan 8.230 nan 0.000 0.424 23 S N 0.676 116.502 115.700 0.209 0.000 2.651 23 S HA 0.576 3.563 4.470 -2.471 0.000 0.291 23 S C -0.929 173.901 174.600 0.383 0.000 1.141 23 S CA -0.517 57.855 58.200 0.286 0.000 1.027 23 S CB 1.725 65.025 63.200 0.166 0.000 1.043 23 S HN 0.725 nan 8.310 nan 0.000 0.530 24 c N 3.669 122.493 118.600 0.374 0.000 2.789 24 c HA 0.587 3.674 4.570 -2.471 0.000 0.367 24 c C -0.739 173.485 174.090 0.223 0.000 1.062 24 c CA -0.621 55.828 56.329 0.201 0.000 1.297 24 c CB -0.062 42.406 42.510 -0.070 0.000 1.794 24 c HN 1.008 nan 8.230 nan 0.000 0.474 25 R N 4.207 124.799 120.500 0.153 0.000 2.295 25 R HA 0.738 3.595 4.340 -2.471 0.000 0.324 25 R C -0.040 176.328 176.300 0.113 0.000 0.968 25 R CA -0.023 56.173 56.100 0.159 0.000 0.837 25 R CB 1.471 31.836 30.300 0.108 0.000 1.133 25 R HN 0.916 nan 8.270 nan 0.000 0.450 26 A N 2.271 125.181 122.820 0.151 0.000 2.310 26 A HA 0.220 3.057 4.320 -2.471 0.000 0.299 26 A C 0.319 177.946 177.584 0.073 0.000 1.147 26 A CA -0.516 51.569 52.037 0.081 0.000 0.818 26 A CB 0.974 20.020 19.000 0.077 0.000 1.096 26 A HN 0.831 nan 8.150 nan 0.000 0.495 27 S N 1.423 117.149 115.700 0.044 0.000 3.122 27 S HA 0.422 3.409 4.470 -2.471 0.000 0.249 27 S C -0.101 174.524 174.600 0.041 0.000 1.334 27 S CA 0.056 58.280 58.200 0.040 0.000 1.251 27 S CB -0.811 62.407 63.200 0.031 0.000 1.034 27 S HN 0.917 nan 8.310 nan 0.000 0.478 28 Q N 0.028 119.859 119.800 0.051 0.000 2.938 28 Q HA 0.095 2.953 4.340 -2.471 0.000 0.230 28 Q C -1.257 174.783 176.000 0.067 0.000 1.008 28 Q CA -0.174 55.659 55.803 0.050 0.000 0.925 28 Q CB 0.148 28.912 28.738 0.043 0.000 2.116 28 Q HN 0.312 nan 8.270 nan 0.000 0.515 29 S N 2.976 118.712 115.700 0.060 0.000 2.519 29 S HA 0.119 3.106 4.470 -2.471 0.000 0.310 29 S C 1.052 175.702 174.600 0.083 0.000 1.201 29 S CA 0.459 58.704 58.200 0.074 0.000 1.179 29 S CB -0.366 62.865 63.200 0.052 0.000 1.104 29 S HN 0.492 nan 8.310 nan 0.000 0.527 30 I N 3.122 123.766 120.570 0.123 0.000 3.035 30 I HA 0.236 2.923 4.170 -2.471 0.000 0.271 30 I C 0.884 177.068 176.117 0.112 0.000 1.190 30 I CA 0.286 61.636 61.300 0.084 0.000 1.472 30 I CB -0.224 37.789 38.000 0.022 0.000 1.116 30 I HN 0.712 nan 8.210 nan 0.000 0.443 31 S N 2.090 117.912 115.700 0.204 0.000 3.736 31 S HA -0.250 2.737 4.470 -2.471 0.000 0.635 31 S C 0.840 175.621 174.600 0.302 0.000 2.177 31 S CA 0.853 59.171 58.200 0.198 0.000 2.442 31 S CB -1.482 61.788 63.200 0.116 0.000 0.329 31 S HN 0.891 nan 8.310 nan 0.000 1.710 32 N N 1.880 120.711 118.700 0.219 0.000 2.520 32 N HA -0.028 3.229 4.740 -2.471 0.000 0.185 32 N C 0.219 175.789 175.510 0.099 0.000 1.068 32 N CA 1.213 54.410 53.050 0.246 0.000 0.911 32 N CB -1.065 37.544 38.487 0.203 0.000 0.961 32 N HN 0.485 nan 8.380 nan 0.000 0.446 33 N N 0.788 119.494 118.700 0.010 0.000 3.027 33 N HA 0.065 3.322 4.740 -2.471 0.000 0.309 33 N C -0.734 174.414 175.510 -0.603 0.000 1.222 33 N CA 0.148 53.084 53.050 -0.190 0.000 1.187 33 N CB -0.141 38.321 38.487 -0.043 0.000 1.458 33 N HN 0.422 nan 8.380 nan 0.000 0.535 34 L N 0.829 121.491 121.223 -0.935 0.000 2.371 34 L HA 0.500 3.357 4.340 -2.471 0.000 0.262 34 L C -1.181 174.898 176.870 -1.317 0.000 1.006 34 L CA -0.740 53.418 54.840 -1.137 0.000 0.818 34 L CB 1.797 43.003 42.059 -1.421 0.000 1.354 34 L HN 0.312 nan 8.230 nan 0.000 0.415 35 H N 0.695 119.438 119.070 -0.546 0.000 2.996 35 H HA 0.467 3.540 4.556 -2.472 0.000 0.368 35 H C -1.917 173.089 175.328 -0.536 0.000 1.185 35 H CA -0.507 55.269 56.048 -0.453 0.000 1.160 35 H CB 1.143 30.622 29.762 -0.473 0.000 1.820 35 H HN 0.476 nan 8.280 nan 0.000 0.547 36 W N 1.589 122.769 121.300 -0.199 0.000 2.606 36 W HA 0.578 3.754 4.660 -2.472 0.000 0.332 36 W C -1.028 175.310 176.519 -0.301 0.000 1.052 36 W CA -0.510 56.784 57.345 -0.085 0.000 1.223 36 W CB 0.959 30.449 29.460 0.050 0.000 1.383 36 W HN 0.447 nan 8.180 nan 0.000 0.524 37 Y N 0.716 121.236 120.300 0.366 0.000 2.536 37 Y HA 0.420 3.487 4.550 -2.471 0.000 0.347 37 Y C -0.117 175.867 175.900 0.139 0.000 1.000 37 Y CA -1.410 56.825 58.100 0.224 0.000 1.051 37 Y CB 2.153 40.735 38.460 0.204 0.000 1.259 37 Y HN 0.304 nan 8.280 nan 0.000 0.468 38 Q N 2.166 122.055 119.800 0.150 0.000 2.353 38 Q HA 0.441 3.298 4.340 -2.471 0.000 0.268 38 Q C -1.697 174.267 176.000 -0.060 0.000 1.045 38 Q CA -0.924 54.761 55.803 -0.197 0.000 0.811 38 Q CB 2.262 30.865 28.738 -0.225 0.000 1.305 38 Q HN 0.814 nan 8.270 nan 0.000 0.447 39 Q N 3.322 123.060 119.800 -0.104 0.000 2.295 39 Q HA 0.365 3.222 4.340 -2.471 0.000 0.259 39 Q C -1.685 174.312 176.000 -0.005 0.000 0.966 39 Q CA -0.476 55.329 55.803 0.004 0.000 0.763 39 Q CB 1.470 30.274 28.738 0.111 0.000 1.283 39 Q HN 0.492 nan 8.270 nan 0.000 0.445 40 K N 1.487 121.895 120.400 0.013 0.000 2.098 40 K HA 0.365 3.202 4.320 -2.471 0.000 0.258 40 K C -0.249 176.388 176.600 0.062 0.000 0.973 40 K CA -0.719 55.598 56.287 0.051 0.000 0.898 40 K CB 1.667 34.204 32.500 0.061 0.000 1.057 40 K HN 0.457 nan 8.250 nan 0.000 0.447 41 S N 1.831 117.585 115.700 0.091 0.000 3.074 41 S HA -0.111 2.876 4.470 -2.471 0.000 0.359 41 S C -0.424 174.289 174.600 0.189 0.000 1.207 41 S CA 0.675 58.946 58.200 0.117 0.000 1.061 41 S CB -0.579 62.737 63.200 0.193 0.000 0.769 41 S HN 0.750 nan 8.310 nan 0.000 0.512 42 H N 1.046 120.126 119.070 0.017 0.000 2.880 42 H HA -0.123 2.948 4.556 -2.474 0.000 0.304 42 H C -0.281 175.048 175.328 0.001 0.000 1.259 42 H CA 1.363 57.414 56.048 0.006 0.000 1.153 42 H CB -1.432 28.334 29.762 0.006 0.000 1.395 42 H HN 0.689 nan 8.280 nan 0.000 0.420 43 E N -0.527 119.698 120.200 0.042 0.000 2.366 43 E HA 0.482 3.349 4.350 -2.471 0.000 0.278 43 E C -0.297 176.295 176.600 -0.013 0.000 0.923 43 E CA -0.484 55.931 56.400 0.025 0.000 0.761 43 E CB 1.925 31.646 29.700 0.035 0.000 1.231 43 E HN 0.234 nan 8.360 nan 0.000 0.443 44 S N 1.029 116.716 115.700 -0.022 0.000 2.632 44 S HA 0.454 3.441 4.470 -2.471 0.000 0.267 44 S C -2.338 172.239 174.600 -0.037 0.000 1.276 44 S CA -1.177 56.992 58.200 -0.052 0.000 0.998 44 S CB 0.315 63.480 63.200 -0.058 0.000 0.953 44 S HN 0.175 nan 8.310 nan 0.000 0.547 45 P HA 0.232 nan 4.420 nan 0.000 0.267 45 P C -0.640 176.699 177.300 0.064 0.000 1.201 45 P CA -0.108 62.984 63.100 -0.013 0.000 0.775 45 P CB 0.309 31.922 31.700 -0.145 0.000 0.854 46 R N 2.474 123.058 120.500 0.141 0.000 2.476 46 R HA 0.483 3.340 4.340 -2.471 0.000 0.305 46 R C -1.356 175.070 176.300 0.210 0.000 0.965 46 R CA -0.926 55.247 56.100 0.123 0.000 0.867 46 R CB 0.512 30.832 30.300 0.032 0.000 1.176 46 R HN 0.288 nan 8.270 nan 0.000 0.447 47 L N 5.929 127.259 121.223 0.179 0.000 2.361 47 L HA 0.224 3.081 4.340 -2.471 0.000 0.278 47 L C -0.285 176.541 176.870 -0.073 0.000 1.113 47 L CA 0.376 55.205 54.840 -0.018 0.000 0.849 47 L CB 0.821 42.858 42.059 -0.036 0.000 1.155 47 L HN 0.924 nan 8.230 nan 0.000 0.452 48 L N 5.317 126.479 121.223 -0.103 0.000 2.388 48 L HA 0.329 3.186 4.340 -2.471 0.000 0.209 48 L C 0.117 176.977 176.870 -0.017 0.000 1.061 48 L CA 0.297 55.092 54.840 -0.075 0.000 0.834 48 L CB 0.162 42.179 42.059 -0.070 0.000 1.029 48 L HN 0.488 nan 8.230 nan 0.000 0.473 49 I N 0.622 121.209 120.570 0.029 0.000 2.610 49 I HA 0.162 2.849 4.170 -2.471 0.000 0.289 49 I C -0.851 175.333 176.117 0.112 0.000 1.163 49 I CA -0.564 60.804 61.300 0.113 0.000 1.044 49 I CB 2.280 40.405 38.000 0.208 0.000 1.251 49 I HN 0.015 nan 8.210 nan 0.000 0.424 50 K N 5.960 126.449 120.400 0.149 0.000 2.265 50 K HA 0.541 3.379 4.320 -2.471 0.000 0.267 50 K C -0.812 176.016 176.600 0.380 0.000 0.994 50 K CA -0.455 55.960 56.287 0.214 0.000 0.860 50 K CB 0.936 33.575 32.500 0.231 0.000 1.099 50 K HN 0.635 nan 8.250 nan 0.000 0.448 51 Y N 1.845 122.251 120.300 0.177 0.000 4.838 51 Y HA -0.370 2.698 4.550 -2.471 0.000 0.247 51 Y C 0.803 176.721 175.900 0.029 0.000 1.009 51 Y CA 0.877 58.980 58.100 0.005 0.000 2.046 51 Y CB -2.213 36.299 38.460 0.087 0.000 1.549 51 Y HN 1.046 nan 8.280 nan 0.000 0.651 52 A N -1.633 121.282 122.820 0.159 0.000 2.903 52 A HA -0.249 2.588 4.320 -2.471 0.000 0.211 52 A C 1.512 179.261 177.584 0.275 0.000 0.682 52 A CA 1.708 53.913 52.037 0.280 0.000 1.715 52 A CB -2.078 17.134 19.000 0.353 0.000 1.088 52 A HN 1.298 nan 8.150 nan 0.000 0.659 53 S N -0.944 114.884 115.700 0.213 0.000 2.628 53 S HA 0.330 3.318 4.470 -2.471 0.000 0.246 53 S C 0.409 175.089 174.600 0.134 0.000 1.062 53 S CA 0.604 58.895 58.200 0.153 0.000 1.028 53 S CB -0.008 63.263 63.200 0.117 0.000 0.985 53 S HN 0.644 nan 8.310 nan 0.000 0.551 54 Q N 3.395 123.294 119.800 0.165 0.000 2.325 54 Q HA 0.332 3.190 4.340 -2.471 0.000 0.256 54 Q C -0.120 175.964 176.000 0.140 0.000 1.142 54 Q CA -0.253 55.639 55.803 0.149 0.000 0.902 54 Q CB 0.630 29.483 28.738 0.192 0.000 1.350 54 Q HN 0.591 nan 8.270 nan 0.000 0.449 55 S N 2.992 118.752 115.700 0.101 0.000 2.610 55 S HA 0.395 3.382 4.470 -2.471 0.000 0.273 55 S C 0.219 174.857 174.600 0.064 0.000 1.274 55 S CA -0.889 57.358 58.200 0.080 0.000 1.023 55 S CB 0.762 64.008 63.200 0.076 0.000 0.962 55 S HN 0.397 nan 8.310 nan 0.000 0.523 56 I N 2.825 123.419 120.570 0.040 0.000 2.575 56 I HA 0.200 2.887 4.170 -2.471 0.000 0.285 56 I C 1.012 177.145 176.117 0.026 0.000 1.085 56 I CA -0.195 61.124 61.300 0.032 0.000 1.403 56 I CB 0.470 38.478 38.000 0.014 0.000 1.409 56 I HN 0.717 nan 8.210 nan 0.000 0.557 57 S N 4.088 119.805 115.700 0.029 0.000 2.573 57 S HA 0.269 3.256 4.470 -2.471 0.000 0.297 57 S C 1.259 175.870 174.600 0.019 0.000 1.280 57 S CA 0.775 58.990 58.200 0.025 0.000 1.061 57 S CB 0.311 63.525 63.200 0.023 0.000 0.812 57 S HN 1.098 nan 8.310 nan 0.000 0.500 58 G N 2.328 111.142 108.800 0.022 0.000 2.317 58 G HA2 -0.224 2.253 3.960 -2.471 0.000 0.227 58 G HA3 -0.224 2.253 3.960 -2.471 0.000 0.227 58 G C 0.182 175.095 174.900 0.022 0.000 1.042 58 G CA -0.247 44.865 45.100 0.020 0.000 0.623 58 G HN 0.603 nan 8.290 nan 0.000 0.509 59 I N 3.967 124.543 120.570 0.011 0.000 2.752 59 I HA 0.184 2.871 4.170 -2.471 0.000 0.289 59 I C -1.224 174.951 176.117 0.096 0.000 1.197 59 I CA -1.797 59.503 61.300 -0.000 0.000 1.432 59 I CB -0.183 37.784 38.000 -0.054 0.000 1.359 59 I HN 0.078 nan 8.210 nan 0.000 0.571 60 P HA 0.038 nan 4.420 nan 0.000 0.267 60 P C 0.886 178.323 177.300 0.229 0.000 1.200 60 P CA -0.165 63.064 63.100 0.216 0.000 0.772 60 P CB 0.276 32.129 31.700 0.256 0.000 0.855 61 S N 2.760 118.523 115.700 0.106 0.000 2.440 61 S HA -0.250 2.737 4.470 -2.471 0.000 0.240 61 S C 1.556 176.162 174.600 0.010 0.000 1.014 61 S CA 1.008 59.243 58.200 0.058 0.000 0.980 61 S CB -0.794 62.418 63.200 0.019 0.000 0.775 61 S HN 0.644 nan 8.310 nan 0.000 0.499 62 R N 0.103 120.565 120.500 -0.063 0.000 2.285 62 R HA 0.115 2.972 4.340 -2.471 0.000 0.213 62 R C -0.386 175.680 176.300 -0.389 0.000 1.068 62 R CA 0.399 56.342 56.100 -0.261 0.000 1.004 62 R CB -0.544 29.513 30.300 -0.405 0.000 0.873 62 R HN 0.437 nan 8.270 nan 0.000 0.467 63 F N 0.676 120.589 119.950 -0.063 0.000 2.399 63 F HA 0.451 3.495 4.527 -2.472 0.000 0.334 63 F C 0.280 176.033 175.800 -0.079 0.000 1.097 63 F CA -0.494 57.455 58.000 -0.085 0.000 1.076 63 F CB 1.983 40.953 39.000 -0.050 0.000 1.162 63 F HN -0.112 nan 8.300 nan 0.000 0.495 64 S N 0.968 116.693 115.700 0.043 0.000 2.548 64 S HA 0.704 3.691 4.470 -2.471 0.000 0.278 64 S C -0.755 173.808 174.600 -0.062 0.000 1.150 64 S CA -0.640 57.562 58.200 0.002 0.000 0.907 64 S CB 1.317 64.503 63.200 -0.023 0.000 1.108 64 S HN 0.985 nan 8.310 nan 0.000 0.459 65 G N 1.714 110.503 108.800 -0.018 0.000 2.495 65 G HA2 0.702 3.179 3.960 -2.471 0.000 0.318 65 G HA3 0.702 3.179 3.960 -2.471 0.000 0.318 65 G C -0.884 174.069 174.900 0.090 0.000 1.257 65 G CA -0.516 44.575 45.100 -0.015 0.000 0.962 65 G HN 1.130 nan 8.290 nan 0.000 0.483 66 S N -0.339 115.435 115.700 0.124 0.000 2.546 66 S HA 0.953 3.940 4.470 -2.471 0.000 0.274 66 S C -0.283 174.403 174.600 0.142 0.000 1.121 66 S CA -0.290 57.979 58.200 0.115 0.000 0.887 66 S CB 2.079 65.301 63.200 0.037 0.000 1.094 66 S HN 2.320 nan 8.310 nan 0.000 0.474 67 G N 0.335 109.164 108.800 0.049 0.000 2.352 67 G HA2 0.484 2.961 3.960 -2.471 0.000 0.305 67 G HA3 0.484 2.961 3.960 -2.471 0.000 0.305 67 G C -1.340 173.322 174.900 -0.397 0.000 1.537 67 G CA -0.516 44.417 45.100 -0.278 0.000 0.959 67 G HN 1.176 nan 8.290 nan 0.000 0.668 68 S N -1.052 114.187 115.700 -0.769 0.000 2.543 68 S HA 0.788 3.775 4.470 -2.471 0.000 0.274 68 S C 0.883 175.241 174.600 -0.403 0.000 1.149 68 S CA 0.855 58.822 58.200 -0.388 0.000 0.866 68 S CB 1.303 64.436 63.200 -0.112 0.000 1.111 68 S HN 2.780 nan 8.310 nan 0.000 0.457 69 G N 2.237 110.992 108.800 -0.075 0.000 5.306 69 G HA2 -0.340 2.137 3.960 -2.471 0.000 0.318 69 G HA3 -0.340 2.137 3.960 -2.471 0.000 0.318 69 G C 0.815 175.755 174.900 0.065 0.000 1.413 69 G CA 1.298 46.399 45.100 0.002 0.000 0.981 69 G HN 0.899 nan 8.290 nan 0.000 0.788 70 T N 0.335 114.841 114.554 -0.081 0.000 2.980 70 T HA 0.345 3.212 4.350 -2.471 0.000 0.252 70 T C -0.311 174.414 174.700 0.041 0.000 0.962 70 T CA 0.808 62.945 62.100 0.062 0.000 0.932 70 T CB 0.598 69.489 68.868 0.039 0.000 1.188 70 T HN 0.417 nan 8.240 nan 0.000 0.500 71 D N 0.729 120.989 120.400 -0.233 0.000 2.408 71 D HA 0.551 3.708 4.640 -2.471 0.000 0.243 71 D C -1.317 174.781 176.300 -0.336 0.000 1.075 71 D CA -0.256 53.676 54.000 -0.113 0.000 0.832 71 D CB 1.106 41.871 40.800 -0.058 0.000 1.162 71 D HN 0.126 nan 8.370 nan 0.000 0.515 72 F N 0.832 120.861 119.950 0.132 0.000 2.532 72 F HA 0.559 3.603 4.527 -2.471 0.000 0.321 72 F C 0.410 176.409 175.800 0.332 0.000 1.089 72 F CA -0.733 57.401 58.000 0.224 0.000 0.926 72 F CB 2.305 41.455 39.000 0.249 0.000 1.168 72 F HN 0.011 nan 8.300 nan 0.000 0.459 73 T N 3.540 118.328 114.554 0.389 0.000 2.861 73 T HA 0.510 3.377 4.350 -2.471 0.000 0.287 73 T C -1.508 173.124 174.700 -0.113 0.000 1.003 73 T CA -0.492 61.703 62.100 0.158 0.000 0.977 73 T CB 1.737 70.629 68.868 0.040 0.000 0.996 73 T HN 0.398 nan 8.240 nan 0.000 0.448 74 L N 4.133 125.027 121.223 -0.548 0.000 2.295 74 L HA 0.605 3.462 4.340 -2.471 0.000 0.281 74 L C 0.215 176.796 176.870 -0.481 0.000 1.018 74 L CA -0.182 54.138 54.840 -0.867 0.000 0.841 74 L CB 0.829 41.735 42.059 -1.921 0.000 1.218 74 L HN 0.728 nan 8.230 nan 0.000 0.424 75 S N 5.221 120.738 115.700 -0.305 0.000 2.617 75 S HA 0.759 3.746 4.470 -2.471 0.000 0.283 75 S C -0.282 174.157 174.600 -0.269 0.000 1.189 75 S CA -0.644 57.413 58.200 -0.239 0.000 1.036 75 S CB 1.219 64.321 63.200 -0.162 0.000 1.014 75 S HN 0.507 nan 8.310 nan 0.000 0.522 76 I N 2.431 122.818 120.570 -0.305 0.000 2.521 76 I HA 0.262 2.949 4.170 -2.471 0.000 0.277 76 I C -0.486 175.438 176.117 -0.323 0.000 1.054 76 I CA -0.487 60.555 61.300 -0.430 0.000 1.117 76 I CB 1.325 38.996 38.000 -0.549 0.000 1.217 76 I HN 0.699 nan 8.210 nan 0.000 0.469 77 N N 4.196 122.727 118.700 -0.281 0.000 2.421 77 N HA 0.158 3.415 4.740 -2.471 0.000 0.260 77 N C -0.115 175.279 175.510 -0.193 0.000 1.173 77 N CA 0.554 53.488 53.050 -0.193 0.000 0.960 77 N CB 0.365 38.764 38.487 -0.146 0.000 1.273 77 N HN 0.583 nan 8.380 nan 0.000 0.497 78 S N 1.986 117.585 115.700 -0.169 0.000 3.817 78 S HA -0.143 2.845 4.470 -2.471 0.000 0.690 78 S C -0.386 174.098 174.600 -0.194 0.000 0.542 78 S CA -0.366 57.747 58.200 -0.145 0.000 1.437 78 S CB -1.413 61.717 63.200 -0.116 0.000 0.843 78 S HN 0.308 nan 8.310 nan 0.000 0.992 79 V N 5.249 125.048 119.914 -0.192 0.000 2.673 79 V HA 0.223 2.860 4.120 -2.471 0.000 0.303 79 V C 0.968 176.926 176.094 -0.227 0.000 1.046 79 V CA 0.384 62.536 62.300 -0.247 0.000 1.126 79 V CB 0.909 32.607 31.823 -0.209 0.000 0.934 79 V HN 0.700 nan 8.190 nan 0.000 0.487 80 E N 2.460 122.501 120.200 -0.266 0.000 2.222 80 E HA 0.311 3.178 4.350 -2.471 0.000 0.267 80 E C 1.079 177.490 176.600 -0.315 0.000 0.963 80 E CA -0.410 55.873 56.400 -0.196 0.000 0.837 80 E CB 1.759 31.393 29.700 -0.110 0.000 1.183 80 E HN 0.687 nan 8.360 nan 0.000 0.403 81 T N 1.473 115.926 114.554 -0.168 0.000 2.653 81 T HA -0.244 2.623 4.350 -2.471 0.000 0.268 81 T C 1.090 175.715 174.700 -0.125 0.000 1.035 81 T CA 2.057 64.103 62.100 -0.090 0.000 1.154 81 T CB -0.152 68.756 68.868 0.066 0.000 0.862 81 T HN 0.564 nan 8.240 nan 0.000 0.441 82 E N 0.978 121.143 120.200 -0.058 0.000 2.357 82 E HA -0.025 2.842 4.350 -2.471 0.000 0.194 82 E C 0.349 176.956 176.600 0.010 0.000 1.177 82 E CA 0.321 56.726 56.400 0.007 0.000 0.998 82 E CB -0.001 29.721 29.700 0.037 0.000 1.106 82 E HN 0.342 nan 8.360 nan 0.000 0.470 83 D N 0.018 120.332 120.400 -0.143 0.000 2.449 83 D HA 0.106 3.263 4.640 -2.471 0.000 0.210 83 D C -0.404 175.939 176.300 0.071 0.000 1.094 83 D CA -0.131 53.860 54.000 -0.014 0.000 0.846 83 D CB 0.192 40.905 40.800 -0.145 0.000 1.003 83 D HN 0.188 nan 8.370 nan 0.000 0.504 84 F N 1.068 121.140 119.950 0.203 0.000 2.506 84 F HA 0.456 3.502 4.527 -2.469 0.000 0.371 84 F C 1.535 177.441 175.800 0.177 0.000 1.078 84 F CA 0.201 58.316 58.000 0.192 0.000 1.195 84 F CB 1.111 40.184 39.000 0.121 0.000 1.099 84 F HN -0.098 nan 8.300 nan 0.000 0.548 85 G N 3.223 112.260 108.800 0.395 0.000 2.360 85 G HA2 0.282 2.759 3.960 -2.471 0.000 0.276 85 G HA3 0.282 2.759 3.960 -2.471 0.000 0.276 85 G C -1.568 173.400 174.900 0.114 0.000 1.256 85 G CA -1.080 44.129 45.100 0.182 0.000 0.890 85 G HN 0.184 nan 8.290 nan 0.000 0.486 86 M N -0.026 119.526 119.600 -0.080 0.000 2.478 86 M HA 0.606 3.603 4.480 -2.471 0.000 0.327 86 M C -1.433 174.561 176.300 -0.509 0.000 1.187 86 M CA -0.611 54.589 55.300 -0.167 0.000 1.022 86 M CB 1.167 33.716 32.600 -0.086 0.000 1.629 86 M HN 0.498 nan 8.290 nan 0.000 0.461 87 Y N 1.221 121.406 120.300 -0.192 0.000 2.326 87 Y HA 0.498 3.565 4.550 -2.472 0.000 0.329 87 Y C -1.128 174.715 175.900 -0.095 0.000 0.973 87 Y CA -0.546 57.581 58.100 0.044 0.000 1.162 87 Y CB 1.361 39.931 38.460 0.183 0.000 1.147 87 Y HN 0.468 nan 8.280 nan 0.000 0.456 88 Y N 1.741 122.269 120.300 0.379 0.000 2.485 88 Y HA 0.627 3.693 4.550 -2.473 0.000 0.345 88 Y C 0.049 176.076 175.900 0.213 0.000 0.998 88 Y CA -1.331 56.940 58.100 0.284 0.000 1.059 88 Y CB 1.583 40.184 38.460 0.234 0.000 1.234 88 Y HN 0.687 nan 8.280 nan 0.000 0.461 89 c N 1.753 120.386 118.600 0.054 0.000 2.456 89 c HA 0.826 3.913 4.570 -2.471 0.000 0.325 89 c C -0.853 173.095 174.090 -0.236 0.000 1.217 89 c CA -0.609 55.462 56.329 -0.430 0.000 1.687 89 c CB 1.326 43.147 42.510 -1.148 0.000 2.270 89 c HN 0.884 nan 8.230 nan 0.000 0.499 90 Q N 1.915 121.521 119.800 -0.323 0.000 2.345 90 Q HA 0.532 3.389 4.340 -2.471 0.000 0.275 90 Q C -1.432 174.322 176.000 -0.410 0.000 1.063 90 Q CA -0.065 55.437 55.803 -0.501 0.000 0.819 90 Q CB 2.546 30.745 28.738 -0.899 0.000 1.356 90 Q HN 0.997 nan 8.270 nan 0.000 0.418 91 Q N 0.440 119.991 119.800 -0.414 0.000 2.241 91 Q HA 0.648 3.505 4.340 -2.471 0.000 0.262 91 Q C -0.577 175.315 176.000 -0.179 0.000 1.014 91 Q CA -0.467 55.146 55.803 -0.318 0.000 0.885 91 Q CB 1.762 30.332 28.738 -0.280 0.000 1.311 91 Q HN 0.523 nan 8.270 nan 0.000 0.461 92 S N -0.943 114.701 115.700 -0.092 0.000 2.941 92 S HA 0.226 3.213 4.470 -2.471 0.000 0.248 92 S C -0.409 174.202 174.600 0.019 0.000 0.962 92 S CA -0.048 58.148 58.200 -0.007 0.000 1.092 92 S CB -1.249 62.004 63.200 0.089 0.000 1.113 92 S HN 0.868 nan 8.310 nan 0.000 0.512 93 N N -0.554 118.149 118.700 0.005 0.000 2.143 93 N HA 0.257 3.514 4.740 -2.471 0.000 0.222 93 N C 0.077 175.617 175.510 0.049 0.000 1.264 93 N CA -0.410 52.662 53.050 0.036 0.000 0.897 93 N CB 0.859 39.368 38.487 0.037 0.000 1.092 93 N HN 0.131 nan 8.380 nan 0.000 0.516 94 S N -0.585 115.146 115.700 0.052 0.000 2.786 94 S HA 0.237 3.224 4.470 -2.471 0.000 0.307 94 S C -0.351 174.354 174.600 0.175 0.000 1.121 94 S CA -0.847 57.411 58.200 0.097 0.000 0.975 94 S CB 0.936 64.184 63.200 0.081 0.000 1.220 94 S HN 0.307 nan 8.310 nan 0.000 0.550 95 W N 3.483 124.779 121.300 -0.007 0.000 1.428 95 W HA 0.093 3.271 4.660 -2.470 0.000 0.268 95 W C -2.046 174.470 176.519 -0.004 0.000 0.795 95 W CA 0.618 57.962 57.345 -0.003 0.000 0.926 95 W CB -1.838 27.622 29.460 0.000 0.000 1.034 95 W HN 0.314 nan 8.180 nan 0.000 0.533 96 P HA 0.044 nan 4.420 nan 0.000 0.259 96 P C -0.352 176.874 177.300 -0.123 0.000 1.211 96 P CA 0.190 63.074 63.100 -0.360 0.000 0.810 96 P CB -0.542 30.835 31.700 -0.538 0.000 0.815 97 L N 4.292 125.477 121.223 -0.063 0.000 2.737 97 L HA -0.001 2.856 4.340 -2.471 0.000 0.275 97 L C 0.133 176.965 176.870 -0.064 0.000 1.179 97 L CA 1.323 56.127 54.840 -0.059 0.000 0.970 97 L CB -0.333 41.716 42.059 -0.016 0.000 1.268 97 L HN 0.315 nan 8.230 nan 0.000 0.485 98 T N 4.853 119.315 114.554 -0.154 0.000 2.952 98 T HA 0.649 3.516 4.350 -2.471 0.000 0.286 98 T C -0.730 173.790 174.700 -0.300 0.000 1.024 98 T CA -0.198 61.851 62.100 -0.085 0.000 1.029 98 T CB 0.986 69.815 68.868 -0.065 0.000 1.094 98 T HN 0.270 nan 8.240 nan 0.000 0.515 99 F N -0.282 119.622 119.950 -0.076 0.000 2.620 99 F HA 0.677 3.721 4.527 -2.471 0.000 0.320 99 F C 0.826 176.616 175.800 -0.017 0.000 1.069 99 F CA -1.042 56.922 58.000 -0.060 0.000 0.953 99 F CB 1.409 40.347 39.000 -0.104 0.000 1.322 99 F HN 0.692 nan 8.300 nan 0.000 0.479 100 G N -0.273 108.668 108.800 0.235 0.000 2.451 100 G HA2 0.493 2.970 3.960 -2.471 0.000 0.303 100 G HA3 0.493 2.970 3.960 -2.471 0.000 0.303 100 G C 0.434 175.517 174.900 0.305 0.000 1.166 100 G CA -0.212 45.001 45.100 0.188 0.000 0.884 100 G HN 0.891 nan 8.290 nan 0.000 0.514 101 A N -0.250 122.697 122.820 0.212 0.000 2.015 101 A HA 0.489 3.326 4.320 -2.471 0.000 0.219 101 A C 1.605 179.372 177.584 0.305 0.000 1.163 101 A CA 1.766 53.940 52.037 0.228 0.000 0.646 101 A CB -0.887 18.187 19.000 0.124 0.000 0.806 101 A HN 2.586 nan 8.150 nan 0.000 0.448 102 G N -3.075 105.804 108.800 0.133 0.000 2.663 102 G HA2 0.176 2.654 3.960 -2.471 0.000 0.686 102 G HA3 0.176 2.654 3.960 -2.471 0.000 0.686 102 G C -0.503 174.331 174.900 -0.111 0.000 1.288 102 G CA -0.389 44.544 45.100 -0.279 0.000 0.836 102 G HN 0.743 nan 8.290 nan 0.000 0.584 103 T N 0.532 115.017 114.554 -0.116 0.000 2.881 103 T HA 0.587 3.454 4.350 -2.471 0.000 0.290 103 T C -0.150 174.588 174.700 0.064 0.000 1.000 103 T CA -0.548 61.573 62.100 0.034 0.000 0.978 103 T CB 1.811 70.752 68.868 0.122 0.000 0.997 103 T HN 0.717 nan 8.240 nan 0.000 0.443 104 K N 3.038 123.486 120.400 0.079 0.000 2.263 104 K HA 0.541 3.378 4.320 -2.471 0.000 0.272 104 K C -1.051 175.653 176.600 0.172 0.000 1.033 104 K CA -0.699 55.659 56.287 0.118 0.000 0.884 104 K CB 0.385 32.934 32.500 0.082 0.000 1.107 104 K HN 0.345 nan 8.250 nan 0.000 0.460 105 L N 4.395 125.785 121.223 0.278 0.000 2.260 105 L HA 0.325 3.182 4.340 -2.471 0.000 0.289 105 L C -0.709 176.353 176.870 0.319 0.000 1.057 105 L CA 0.526 55.558 54.840 0.320 0.000 0.811 105 L CB 0.687 43.000 42.059 0.423 0.000 1.184 105 L HN 0.718 nan 8.230 nan 0.000 0.429 106 E N 3.594 123.881 120.200 0.145 0.000 2.277 106 E HA 0.381 3.248 4.350 -2.471 0.000 0.266 106 E C -1.424 174.962 176.600 -0.356 0.000 0.901 106 E CA -1.167 55.167 56.400 -0.111 0.000 0.782 106 E CB 2.479 32.194 29.700 0.026 0.000 1.228 106 E HN 0.330 nan 8.360 nan 0.000 0.424 107 L N 2.664 123.381 121.223 -0.844 0.000 2.261 107 L HA 0.267 3.124 4.340 -2.471 0.000 0.289 107 L C -0.350 176.405 176.870 -0.190 0.000 1.059 107 L CA -0.453 53.865 54.840 -0.870 0.000 0.816 107 L CB 0.156 41.341 42.059 -1.456 0.000 1.191 107 L HN 0.327 nan 8.230 nan 0.000 0.431 108 K N 5.660 126.055 120.400 -0.010 0.000 2.401 108 K HA 0.410 3.247 4.320 -2.471 0.000 0.278 108 K C -0.241 176.295 176.600 -0.107 0.000 1.018 108 K CA 0.153 56.523 56.287 0.138 0.000 0.981 108 K CB 0.439 33.021 32.500 0.136 0.000 0.933 108 K HN 0.862 nan 8.250 nan 0.000 0.477 109 R N 2.075 122.271 120.500 -0.506 0.000 2.795 109 R HA 0.681 3.538 4.340 -2.471 0.000 0.268 109 R C -1.184 174.697 176.300 -0.698 0.000 1.041 109 R CA -0.990 54.703 56.100 -0.679 0.000 0.927 109 R CB 0.638 30.463 30.300 -0.791 0.000 1.235 109 R HN 0.529 nan 8.270 nan 0.000 0.463 110 A N 1.203 123.814 122.820 -0.347 0.000 2.520 110 A HA 0.129 2.966 4.320 -2.471 0.000 0.235 110 A C -0.540 177.051 177.584 0.011 0.000 1.065 110 A CA 0.070 52.042 52.037 -0.108 0.000 0.764 110 A CB -0.185 18.785 19.000 -0.051 0.000 1.002 110 A HN 0.677 nan 8.150 nan 0.000 0.502 111 D N 0.592 121.133 120.400 0.235 0.000 2.493 111 D HA 0.412 3.569 4.640 -2.471 0.000 0.240 111 D C 0.168 176.645 176.300 0.296 0.000 1.142 111 D CA 1.524 55.756 54.000 0.387 0.000 0.872 111 D CB 0.753 41.692 40.800 0.231 0.000 1.173 111 D HN 0.731 nan 8.370 nan 0.000 0.467 112 A N 1.788 124.849 122.820 0.402 0.000 2.330 112 A HA 0.695 3.532 4.320 -2.471 0.000 0.313 112 A C -0.232 177.550 177.584 0.331 0.000 1.124 112 A CA -0.741 51.470 52.037 0.290 0.000 0.774 112 A CB 1.314 20.460 19.000 0.243 0.000 1.198 112 A HN 0.555 nan 8.150 nan 0.000 0.465 113 A N 3.767 126.727 122.820 0.233 0.000 2.440 113 A HA 0.632 3.469 4.320 -2.471 0.000 0.251 113 A C -2.477 175.194 177.584 0.145 0.000 1.089 113 A CA -1.162 50.996 52.037 0.201 0.000 0.779 113 A CB -0.497 18.587 19.000 0.139 0.000 1.022 113 A HN 0.556 nan 8.150 nan 0.000 0.492 114 P HA 0.217 nan 4.420 nan 0.000 0.271 114 P C -0.429 176.890 177.300 0.031 0.000 1.216 114 P CA 0.310 63.422 63.100 0.020 0.000 0.771 114 P CB 0.716 32.272 31.700 -0.239 0.000 0.864 115 T N 2.989 117.584 114.554 0.068 0.000 2.770 115 T HA 0.329 3.196 4.350 -2.471 0.000 0.297 115 T C 0.034 174.763 174.700 0.048 0.000 0.997 115 T CA -0.361 61.771 62.100 0.053 0.000 0.949 115 T CB 0.211 69.120 68.868 0.069 0.000 0.941 115 T HN 0.004 nan 8.240 nan 0.000 0.457 116 V N 3.156 123.075 119.914 0.009 0.000 2.617 116 V HA 0.675 3.312 4.120 -2.471 0.000 0.298 116 V C 0.236 176.325 176.094 -0.007 0.000 1.048 116 V CA -0.614 61.683 62.300 -0.006 0.000 0.964 116 V CB 1.802 33.583 31.823 -0.070 0.000 1.004 116 V HN 0.880 nan 8.190 nan 0.000 0.466 117 S N 3.715 119.417 115.700 0.004 0.000 2.614 117 S HA 0.585 3.573 4.470 -2.471 0.000 0.275 117 S C -0.804 173.650 174.600 -0.243 0.000 1.161 117 S CA -0.354 57.762 58.200 -0.139 0.000 0.969 117 S CB 1.665 64.848 63.200 -0.028 0.000 1.059 117 S HN 0.691 nan 8.310 nan 0.000 0.482 118 I N 3.265 123.613 120.570 -0.371 0.000 2.377 118 I HA 0.602 3.289 4.170 -2.471 0.000 0.293 118 I C -1.794 174.025 176.117 -0.496 0.000 0.987 118 I CA -0.974 60.219 61.300 -0.178 0.000 1.185 118 I CB 0.608 38.701 38.000 0.155 0.000 1.341 118 I HN 0.558 nan 8.210 nan 0.000 0.455 119 F N 8.287 128.209 119.950 -0.046 0.000 2.434 119 F HA 0.480 3.512 4.527 -2.491 0.000 0.355 119 F C -2.111 173.526 175.800 -0.272 0.000 1.115 119 F CA -2.196 55.695 58.000 -0.182 0.000 1.010 119 F CB 0.983 39.902 39.000 -0.135 0.000 1.234 119 F HN 0.302 nan 8.300 nan 0.000 0.439 120 P HA 0.102 nan 4.420 nan 0.000 0.271 120 P C -2.513 174.661 177.300 -0.210 0.000 1.233 120 P CA -1.143 61.676 63.100 -0.467 0.000 0.789 120 P CB -0.243 30.951 31.700 -0.844 0.000 0.951 121 P HA 0.016 nan 4.420 nan 0.000 0.268 121 P C 0.041 177.234 177.300 -0.179 0.000 1.205 121 P CA 0.133 63.070 63.100 -0.271 0.000 0.771 121 P CB 0.009 31.418 31.700 -0.485 0.000 0.858 122 S N 1.009 116.630 115.700 -0.131 0.000 2.572 122 S HA 0.059 3.046 4.470 -2.471 0.000 0.279 122 S C 1.481 176.032 174.600 -0.081 0.000 1.341 122 S CA 0.171 58.319 58.200 -0.087 0.000 1.043 122 S CB 0.213 63.370 63.200 -0.072 0.000 0.887 122 S HN 0.501 nan 8.310 nan 0.000 0.516 123 S N 1.909 117.578 115.700 -0.052 0.000 2.399 123 S HA -0.185 2.802 4.470 -2.471 0.000 0.231 123 S C 1.374 175.951 174.600 -0.038 0.000 1.022 123 S CA 1.117 59.295 58.200 -0.037 0.000 0.983 123 S CB -0.819 62.370 63.200 -0.018 0.000 0.803 123 S HN 0.864 nan 8.310 nan 0.000 0.480 124 E N 1.362 121.539 120.200 -0.039 0.000 2.058 124 E HA -0.235 2.632 4.350 -2.471 0.000 0.194 124 E C 2.348 178.922 176.600 -0.043 0.000 0.997 124 E CA 1.404 57.783 56.400 -0.035 0.000 0.801 124 E CB -0.287 29.393 29.700 -0.033 0.000 0.746 124 E HN 0.713 nan 8.360 nan 0.000 0.450 125 Q N 0.422 120.186 119.800 -0.060 0.000 2.084 125 Q HA -0.193 2.664 4.340 -2.471 0.000 0.202 125 Q C 2.187 178.145 176.000 -0.070 0.000 0.978 125 Q CA 0.916 56.677 55.803 -0.070 0.000 0.844 125 Q CB 0.096 28.776 28.738 -0.095 0.000 0.898 125 Q HN 0.218 nan 8.270 nan 0.000 0.426 126 L N 0.414 121.590 121.223 -0.077 0.000 2.012 126 L HA -0.182 2.675 4.340 -2.471 0.000 0.210 126 L C 2.343 179.196 176.870 -0.028 0.000 1.073 126 L CA 2.158 56.963 54.840 -0.058 0.000 0.748 126 L CB -1.745 40.289 42.059 -0.043 0.000 0.891 126 L HN 0.320 nan 8.230 nan 0.000 0.431 127 T N -0.916 113.624 114.554 -0.023 0.000 2.996 127 T HA -0.121 2.746 4.350 -2.471 0.000 0.271 127 T C 1.953 176.644 174.700 -0.015 0.000 1.126 127 T CA 1.229 63.321 62.100 -0.014 0.000 1.103 127 T CB -0.108 68.752 68.868 -0.013 0.000 0.870 127 T HN 0.267 nan 8.240 nan 0.000 0.528 128 S N -0.210 115.476 115.700 -0.023 0.000 2.503 128 S HA 0.371 3.358 4.470 -2.471 0.000 0.217 128 S C 1.817 176.406 174.600 -0.019 0.000 0.999 128 S CA 0.457 58.644 58.200 -0.022 0.000 0.914 128 S CB 0.237 63.420 63.200 -0.028 0.000 0.782 128 S HN 0.733 nan 8.310 nan 0.000 0.520 129 G N 0.832 109.620 108.800 -0.020 0.000 2.134 129 G HA2 -0.055 2.422 3.960 -2.471 0.000 0.209 129 G HA3 -0.055 2.422 3.960 -2.471 0.000 0.209 129 G C 0.092 174.981 174.900 -0.019 0.000 0.993 129 G CA -0.367 44.726 45.100 -0.012 0.000 0.669 129 G HN 0.825 nan 8.290 nan 0.000 0.519 130 G N -0.945 107.830 108.800 -0.042 0.000 2.519 130 G HA2 0.888 3.365 3.960 -2.471 0.000 0.307 130 G HA3 0.888 3.365 3.960 -2.471 0.000 0.307 130 G C -0.492 174.340 174.900 -0.113 0.000 1.266 130 G CA -0.012 45.052 45.100 -0.060 0.000 0.970 130 G HN 1.635 nan 8.290 nan 0.000 0.481 131 A N 0.924 123.654 122.820 -0.151 0.000 2.457 131 A HA 0.714 3.551 4.320 -2.471 0.000 0.283 131 A C -0.250 177.163 177.584 -0.284 0.000 1.166 131 A CA -0.470 51.379 52.037 -0.314 0.000 0.740 131 A CB 1.267 19.977 19.000 -0.484 0.000 1.181 131 A HN 0.644 nan 8.150 nan 0.000 0.446 132 S N 1.373 116.919 115.700 -0.258 0.000 2.438 132 S HA 0.474 3.461 4.470 -2.471 0.000 0.316 132 S C -0.038 174.430 174.600 -0.220 0.000 1.084 132 S CA -0.389 57.685 58.200 -0.210 0.000 1.107 132 S CB 1.016 64.128 63.200 -0.147 0.000 0.981 132 S HN 0.594 nan 8.310 nan 0.000 0.466 133 V N 4.689 124.457 119.914 -0.242 0.000 2.406 133 V HA 0.401 3.039 4.120 -2.471 0.000 0.272 133 V C 0.057 176.109 176.094 -0.071 0.000 1.043 133 V CA -0.584 61.633 62.300 -0.138 0.000 0.915 133 V CB 1.174 32.890 31.823 -0.178 0.000 0.988 133 V HN 0.579 nan 8.190 nan 0.000 0.466 134 V N 4.459 124.407 119.914 0.057 0.000 2.513 134 V HA 0.469 3.106 4.120 -2.471 0.000 0.299 134 V C -0.233 175.930 176.094 0.115 0.000 1.035 134 V CA -0.395 61.914 62.300 0.015 0.000 0.889 134 V CB 1.820 33.526 31.823 -0.195 0.000 0.988 134 V HN 1.037 nan 8.190 nan 0.000 0.440 135 c N 6.535 125.176 118.600 0.068 0.000 2.431 135 c HA 0.723 3.811 4.570 -2.471 0.000 0.321 135 c C -1.081 172.938 174.090 -0.118 0.000 1.202 135 c CA -0.697 55.636 56.329 0.006 0.000 1.398 135 c CB 0.136 42.641 42.510 -0.008 0.000 2.047 135 c HN 0.672 nan 8.230 nan 0.000 0.465 136 F N 6.779 126.836 119.950 0.178 0.000 2.388 136 F HA 0.532 5.092 4.527 0.055 0.000 0.358 136 F C 0.013 175.830 175.800 0.028 0.000 1.122 136 F CA -1.086 56.981 58.000 0.111 0.000 1.056 136 F CB 1.214 40.327 39.000 0.190 0.000 1.155 136 F HN 0.236 nan 8.300 nan 0.000 0.461 137 L N 4.818 126.131 121.223 0.150 0.000 2.259 137 L HA 0.363 3.220 4.340 -2.471 0.000 0.288 137 L C -0.578 176.408 176.870 0.193 0.000 1.051 137 L CA -0.371 54.480 54.840 0.017 0.000 0.824 137 L CB -0.037 41.865 42.059 -0.261 0.000 1.206 137 L HN 0.494 nan 8.230 nan 0.000 0.429 138 N N 3.490 122.314 118.700 0.207 0.000 2.314 138 N HA 0.386 3.644 4.740 -2.471 0.000 0.304 138 N C -0.347 175.311 175.510 0.245 0.000 1.073 138 N CA -0.630 52.552 53.050 0.220 0.000 0.822 138 N CB 1.148 39.699 38.487 0.106 0.000 1.280 138 N HN 0.285 nan 8.380 nan 0.000 0.489 139 N N 0.666 119.470 118.700 0.174 0.000 2.641 139 N HA -0.194 3.063 4.740 -2.471 0.000 0.267 139 N C -1.173 174.444 175.510 0.178 0.000 1.087 139 N CA 0.721 53.818 53.050 0.079 0.000 0.731 139 N CB -1.324 37.198 38.487 0.058 0.000 0.886 139 N HN 0.526 nan 8.380 nan 0.000 0.547 140 F N -1.991 118.016 119.950 0.095 0.000 2.594 140 F HA 0.704 3.740 4.527 -2.485 0.000 0.335 140 F C 1.102 177.083 175.800 0.301 0.000 1.058 140 F CA -1.183 56.868 58.000 0.085 0.000 0.981 140 F CB 0.648 39.529 39.000 -0.199 0.000 1.289 140 F HN -0.020 nan 8.300 nan 0.000 0.490 141 Y N 0.754 121.233 120.300 0.297 0.000 2.583 141 Y HA 0.448 3.514 4.550 -2.473 0.000 0.270 141 Y C -2.192 173.910 175.900 0.336 0.000 1.113 141 Y CA -0.695 57.565 58.100 0.267 0.000 1.307 141 Y CB -0.934 37.650 38.460 0.207 0.000 1.369 141 Y HN 0.272 nan 8.280 nan 0.000 0.506 142 P HA 0.026 nan 4.420 nan 0.000 0.257 142 P C 0.436 177.781 177.300 0.076 0.000 1.269 142 P CA 0.519 63.479 63.100 -0.234 0.000 1.122 142 P CB 0.152 31.819 31.700 -0.055 0.000 1.285 143 K N 2.834 123.055 120.400 -0.298 0.000 2.184 143 K HA -0.227 2.611 4.320 -2.471 0.000 0.210 143 K C 0.239 176.913 176.600 0.124 0.000 1.048 143 K CA 1.393 57.450 56.287 -0.385 0.000 0.931 143 K CB -0.167 31.762 32.500 -0.952 0.000 0.718 143 K HN 0.404 nan 8.250 nan 0.000 0.465 144 D N 1.187 121.609 120.400 0.037 0.000 2.363 144 D HA 0.041 3.198 4.640 -2.471 0.000 0.263 144 D C -0.293 176.181 176.300 0.290 0.000 1.258 144 D CA 0.541 54.596 54.000 0.091 0.000 0.907 144 D CB 0.399 41.197 40.800 -0.003 0.000 1.107 144 D HN 0.250 nan 8.370 nan 0.000 0.495 145 I N 2.403 123.178 120.570 0.342 0.000 2.828 145 I HA 0.302 2.989 4.170 -2.471 0.000 0.302 145 I C -1.159 175.040 176.117 0.136 0.000 1.101 145 I CA -0.920 60.489 61.300 0.182 0.000 1.031 145 I CB 2.359 40.242 38.000 -0.195 0.000 1.231 145 I HN 0.030 nan 8.210 nan 0.000 0.427 146 N N 4.362 123.081 118.700 0.031 0.000 2.448 146 N HA 0.542 3.800 4.740 -2.471 0.000 0.279 146 N C -1.670 173.805 175.510 -0.058 0.000 1.025 146 N CA -0.338 52.724 53.050 0.020 0.000 0.898 146 N CB 1.859 40.354 38.487 0.014 0.000 1.303 146 N HN 0.269 nan 8.380 nan 0.000 0.495 147 V N 2.900 122.779 119.914 -0.059 0.000 2.483 147 V HA 0.534 3.171 4.120 -2.471 0.000 0.295 147 V C -0.051 175.966 176.094 -0.127 0.000 1.035 147 V CA -0.613 61.594 62.300 -0.155 0.000 0.896 147 V CB 1.653 33.360 31.823 -0.193 0.000 0.986 147 V HN 0.536 nan 8.190 nan 0.000 0.447 148 K N 2.570 122.840 120.400 -0.216 0.000 2.426 148 K HA 0.503 3.340 4.320 -2.471 0.000 0.251 148 K C -1.798 174.654 176.600 -0.246 0.000 0.941 148 K CA -0.585 55.624 56.287 -0.130 0.000 0.808 148 K CB 2.600 35.052 32.500 -0.079 0.000 1.265 148 K HN 0.611 nan 8.250 nan 0.000 0.432 149 W N 1.730 123.017 121.300 -0.021 0.000 2.573 149 W HA 0.400 3.539 4.660 -2.536 0.000 0.326 149 W C -0.253 176.233 176.519 -0.055 0.000 1.049 149 W CA -0.538 56.793 57.345 -0.024 0.000 1.220 149 W CB 1.549 31.008 29.460 -0.002 0.000 1.373 149 W HN 0.166 nan 8.180 nan 0.000 0.507 150 K N 4.043 124.553 120.400 0.183 0.000 2.535 150 K HA 0.447 3.285 4.320 -2.471 0.000 0.253 150 K C -0.894 175.661 176.600 -0.076 0.000 0.953 150 K CA -0.540 55.762 56.287 0.024 0.000 0.863 150 K CB 1.305 33.784 32.500 -0.035 0.000 1.111 150 K HN 0.362 nan 8.250 nan 0.000 0.431 151 I N 3.517 123.978 120.570 -0.182 0.000 2.291 151 I HA 0.066 2.754 4.170 -2.471 0.000 0.290 151 I C -0.279 175.594 176.117 -0.407 0.000 1.050 151 I CA -0.202 60.823 61.300 -0.459 0.000 1.245 151 I CB 0.811 38.444 38.000 -0.613 0.000 1.405 151 I HN 0.681 nan 8.210 nan 0.000 0.478 152 D N 5.928 126.096 120.400 -0.387 0.000 2.737 152 D HA -0.187 2.970 4.640 -2.471 0.000 0.238 152 D C 1.204 177.412 176.300 -0.153 0.000 1.157 152 D CA 1.343 55.203 54.000 -0.232 0.000 0.694 152 D CB -0.570 40.130 40.800 -0.166 0.000 1.021 152 D HN 1.120 nan 8.370 nan 0.000 0.420 153 G N -0.499 108.218 108.800 -0.138 0.000 2.353 153 G HA2 -0.361 2.116 3.960 -2.471 0.000 0.258 153 G HA3 -0.361 2.116 3.960 -2.471 0.000 0.258 153 G C 0.401 175.253 174.900 -0.079 0.000 1.013 153 G CA 1.213 46.258 45.100 -0.092 0.000 0.622 153 G HN 1.322 nan 8.290 nan 0.000 0.535 154 S N 0.041 115.684 115.700 -0.094 0.000 2.541 154 S HA 0.619 3.606 4.470 -2.471 0.000 0.283 154 S C -0.002 174.564 174.600 -0.056 0.000 1.196 154 S CA 0.205 58.365 58.200 -0.067 0.000 1.062 154 S CB 2.272 65.434 63.200 -0.062 0.000 1.009 154 S HN 0.546 nan 8.310 nan 0.000 0.502 155 E N 0.714 120.898 120.200 -0.027 0.000 2.414 155 E HA 0.117 2.984 4.350 -2.471 0.000 0.263 155 E C -0.300 176.305 176.600 0.008 0.000 1.000 155 E CA -0.180 56.221 56.400 0.002 0.000 0.914 155 E CB 0.440 30.145 29.700 0.008 0.000 0.948 155 E HN 0.540 nan 8.360 nan 0.000 0.444 156 R N 3.166 123.696 120.500 0.050 0.000 2.422 156 R HA 0.135 2.992 4.340 -2.471 0.000 0.307 156 R C -0.203 176.147 176.300 0.084 0.000 1.004 156 R CA -0.014 56.113 56.100 0.045 0.000 0.882 156 R CB 0.666 30.985 30.300 0.031 0.000 1.164 156 R HN 0.614 nan 8.270 nan 0.000 0.489 157 Q N 1.595 121.429 119.800 0.056 0.000 2.200 157 Q HA 0.230 3.087 4.340 -2.471 0.000 0.197 157 Q C -0.083 175.949 176.000 0.052 0.000 0.953 157 Q CA 0.382 56.228 55.803 0.071 0.000 0.851 157 Q CB 0.224 28.995 28.738 0.055 0.000 0.938 157 Q HN 0.547 nan 8.270 nan 0.000 0.488 158 N N 0.733 119.448 118.700 0.026 0.000 2.458 158 N HA 0.061 3.319 4.740 -2.471 0.000 0.258 158 N C 0.629 176.132 175.510 -0.013 0.000 1.219 158 N CA 1.421 54.478 53.050 0.012 0.000 0.902 158 N CB 1.018 39.510 38.487 0.009 0.000 1.076 158 N HN 0.528 nan 8.380 nan 0.000 0.455 159 G N 0.285 109.077 108.800 -0.014 0.000 2.157 159 G HA2 -0.251 2.226 3.960 -2.471 0.000 0.248 159 G HA3 -0.251 2.226 3.960 -2.471 0.000 0.248 159 G C -0.130 174.726 174.900 -0.074 0.000 0.979 159 G CA -0.084 44.990 45.100 -0.044 0.000 0.650 159 G HN 0.468 nan 8.290 nan 0.000 0.529 160 V N 1.174 121.071 119.914 -0.028 0.000 2.432 160 V HA 0.711 3.349 4.120 -2.471 0.000 0.275 160 V C 0.151 176.280 176.094 0.058 0.000 1.043 160 V CA -0.674 61.627 62.300 0.001 0.000 0.925 160 V CB 1.578 33.482 31.823 0.134 0.000 0.985 160 V HN 0.224 nan 8.190 nan 0.000 0.466 161 L N 5.384 126.644 121.223 0.060 0.000 2.362 161 L HA 0.557 3.414 4.340 -2.471 0.000 0.275 161 L C -0.181 176.759 176.870 0.117 0.000 0.998 161 L CA -0.110 54.778 54.840 0.080 0.000 0.820 161 L CB 1.706 43.794 42.059 0.048 0.000 1.270 161 L HN 0.703 nan 8.230 nan 0.000 0.415 162 N N 1.023 119.806 118.700 0.139 0.000 2.328 162 N HA 0.796 4.053 4.740 -2.471 0.000 0.299 162 N C -1.300 174.309 175.510 0.165 0.000 1.179 162 N CA -0.713 52.420 53.050 0.138 0.000 0.793 162 N CB 2.153 40.747 38.487 0.179 0.000 1.366 162 N HN 0.437 nan 8.380 nan 0.000 0.493 163 S N 0.338 116.101 115.700 0.105 0.000 2.566 163 S HA 0.533 3.520 4.470 -2.471 0.000 0.273 163 S C -2.035 172.620 174.600 0.092 0.000 1.157 163 S CA -0.661 57.648 58.200 0.181 0.000 0.938 163 S CB 0.419 63.708 63.200 0.147 0.000 1.087 163 S HN 0.507 nan 8.310 nan 0.000 0.474 164 W N 1.803 123.190 121.300 0.145 0.000 2.655 164 W HA 0.672 3.874 4.660 -2.429 0.000 0.358 164 W C 0.520 177.124 176.519 0.141 0.000 1.100 164 W CA -0.454 56.992 57.345 0.168 0.000 1.195 164 W CB 1.253 30.813 29.460 0.167 0.000 1.403 164 W HN 0.699 nan 8.180 nan 0.000 0.589 165 T N -1.878 112.919 114.554 0.405 0.000 2.940 165 T HA 0.445 3.313 4.350 -2.471 0.000 0.288 165 T C -0.282 174.564 174.700 0.244 0.000 1.033 165 T CA -0.904 61.340 62.100 0.240 0.000 1.033 165 T CB 1.588 70.527 68.868 0.119 0.000 1.079 165 T HN 0.245 nan 8.240 nan 0.000 0.496 166 D N 0.730 121.204 120.400 0.124 0.000 2.384 166 D HA 0.125 3.282 4.640 -2.471 0.000 0.244 166 D C 0.311 176.507 176.300 -0.174 0.000 1.251 166 D CA -0.245 53.791 54.000 0.061 0.000 0.961 166 D CB 0.458 41.289 40.800 0.051 0.000 1.116 166 D HN 0.711 nan 8.370 nan 0.000 0.484 167 Q N 0.542 120.130 119.800 -0.354 0.000 2.311 167 Q HA -0.010 2.847 4.340 -2.471 0.000 0.272 167 Q C -0.787 175.022 176.000 -0.318 0.000 1.012 167 Q CA -0.127 55.286 55.803 -0.650 0.000 0.891 167 Q CB 0.539 28.977 28.738 -0.500 0.000 1.201 167 Q HN 0.186 nan 8.270 nan 0.000 0.391 168 D N 1.419 121.638 120.400 -0.302 0.000 2.401 168 D HA -0.021 3.136 4.640 -2.471 0.000 0.254 168 D C 0.217 176.446 176.300 -0.119 0.000 1.192 168 D CA 0.214 54.116 54.000 -0.164 0.000 0.885 168 D CB 0.735 41.449 40.800 -0.142 0.000 1.147 168 D HN 0.542 nan 8.370 nan 0.000 0.478 169 S N 3.066 118.723 115.700 -0.071 0.000 2.981 169 S HA -0.049 2.938 4.470 -2.471 0.000 0.235 169 S C 1.060 175.642 174.600 -0.031 0.000 0.983 169 S CA 0.122 58.300 58.200 -0.036 0.000 1.051 169 S CB -0.119 63.075 63.200 -0.009 0.000 0.814 169 S HN 0.604 nan 8.310 nan 0.000 0.518 170 K N 0.495 120.866 120.400 -0.048 0.000 2.603 170 K HA 0.062 2.900 4.320 -2.471 0.000 0.205 170 K C -0.229 176.344 176.600 -0.045 0.000 1.500 170 K CA 0.920 57.184 56.287 -0.037 0.000 1.059 170 K CB 0.570 33.049 32.500 -0.035 0.000 1.416 170 K HN 0.445 nan 8.250 nan 0.000 0.562 171 D N -1.248 119.113 120.400 -0.065 0.000 2.516 171 D HA 0.143 3.300 4.640 -2.471 0.000 0.241 171 D C -0.351 175.886 176.300 -0.106 0.000 1.246 171 D CA -0.023 53.934 54.000 -0.072 0.000 0.808 171 D CB 0.816 41.583 40.800 -0.055 0.000 1.147 171 D HN -0.026 nan 8.370 nan 0.000 0.527 172 S N -0.134 115.489 115.700 -0.129 0.000 3.533 172 S HA -0.182 2.805 4.470 -2.471 0.000 0.347 172 S C 0.529 175.030 174.600 -0.166 0.000 1.101 172 S CA 1.152 59.247 58.200 -0.175 0.000 1.009 172 S CB -2.320 60.775 63.200 -0.175 0.000 0.916 172 S HN 0.793 nan 8.310 nan 0.000 0.496 173 T N -1.472 112.979 114.554 -0.172 0.000 2.923 173 T HA 0.762 3.629 4.350 -2.471 0.000 0.281 173 T C -0.194 174.285 174.700 -0.368 0.000 0.995 173 T CA -0.679 61.347 62.100 -0.124 0.000 0.985 173 T CB 0.970 69.805 68.868 -0.053 0.000 1.114 173 T HN 0.153 nan 8.240 nan 0.000 0.548 174 Y N -0.686 119.375 120.300 -0.399 0.000 2.602 174 Y HA 0.686 3.750 4.550 -2.478 0.000 0.330 174 Y C 0.544 176.035 175.900 -0.681 0.000 1.114 174 Y CA -0.711 57.064 58.100 -0.542 0.000 1.182 174 Y CB 2.461 40.508 38.460 -0.689 0.000 1.305 174 Y HN 0.798 nan 8.280 nan 0.000 0.502 175 S N 2.214 117.851 115.700 -0.105 0.000 2.550 175 S HA 0.718 3.705 4.470 -2.471 0.000 0.270 175 S C -1.527 173.181 174.600 0.180 0.000 1.145 175 S CA -0.903 57.367 58.200 0.117 0.000 0.852 175 S CB 2.130 65.356 63.200 0.043 0.000 1.119 175 S HN 0.616 nan 8.310 nan 0.000 0.465 176 M N 2.242 121.918 119.600 0.128 0.000 2.490 176 M HA 0.504 3.502 4.480 -2.471 0.000 0.286 176 M C -1.940 174.349 176.300 -0.018 0.000 1.185 176 M CA -0.386 54.815 55.300 -0.164 0.000 0.912 176 M CB 1.985 34.051 32.600 -0.890 0.000 1.744 176 M HN 0.779 nan 8.290 nan 0.000 0.494 177 S N 1.977 117.692 115.700 0.025 0.000 2.500 177 S HA 0.731 3.718 4.470 -2.471 0.000 0.301 177 S C -0.905 173.725 174.600 0.048 0.000 1.092 177 S CA -0.646 57.657 58.200 0.171 0.000 1.030 177 S CB 1.959 65.395 63.200 0.393 0.000 1.031 177 S HN 0.682 nan 8.310 nan 0.000 0.483 178 S N 1.554 117.300 115.700 0.076 0.000 2.473 178 S HA 0.747 3.734 4.470 -2.471 0.000 0.307 178 S C -0.940 173.843 174.600 0.305 0.000 1.094 178 S CA -0.432 57.891 58.200 0.205 0.000 1.070 178 S CB 0.872 64.218 63.200 0.243 0.000 1.019 178 S HN 0.835 nan 8.310 nan 0.000 0.480 179 T N 4.838 119.510 114.554 0.196 0.000 2.841 179 T HA 0.454 3.321 4.350 -2.471 0.000 0.285 179 T C -1.134 173.457 174.700 -0.181 0.000 0.991 179 T CA -0.512 61.600 62.100 0.021 0.000 0.966 179 T CB 1.223 70.081 68.868 -0.016 0.000 0.962 179 T HN 0.481 nan 8.240 nan 0.000 0.438 180 L N 3.669 124.585 121.223 -0.512 0.000 2.287 180 L HA 0.656 3.514 4.340 -2.471 0.000 0.287 180 L C -0.453 176.202 176.870 -0.359 0.000 1.022 180 L CA 0.046 54.503 54.840 -0.638 0.000 0.814 180 L CB 0.993 42.325 42.059 -1.212 0.000 1.217 180 L HN 0.676 nan 8.230 nan 0.000 0.420 181 T N 6.449 120.872 114.554 -0.219 0.000 2.770 181 T HA 0.652 3.519 4.350 -2.471 0.000 0.283 181 T C -0.115 174.531 174.700 -0.090 0.000 0.988 181 T CA -0.411 61.603 62.100 -0.143 0.000 0.957 181 T CB 0.828 69.637 68.868 -0.098 0.000 0.930 181 T HN 0.483 nan 8.240 nan 0.000 0.443 182 L N 2.024 123.208 121.223 -0.065 0.000 2.279 182 L HA 0.649 3.506 4.340 -2.471 0.000 0.262 182 L C 0.968 177.843 176.870 0.009 0.000 1.019 182 L CA -1.295 53.550 54.840 0.008 0.000 0.823 182 L CB 2.166 44.285 42.059 0.099 0.000 1.358 182 L HN 0.674 nan 8.230 nan 0.000 0.432 183 T N -3.086 111.493 114.554 0.041 0.000 2.770 183 T HA 0.142 3.009 4.350 -2.471 0.000 0.281 183 T C 0.790 175.533 174.700 0.073 0.000 0.981 183 T CA -0.578 61.542 62.100 0.033 0.000 0.955 183 T CB 1.388 70.275 68.868 0.033 0.000 1.060 183 T HN 0.644 nan 8.240 nan 0.000 0.531 184 K N 0.057 120.491 120.400 0.057 0.000 2.025 184 K HA -0.149 2.688 4.320 -2.471 0.000 0.207 184 K C 1.559 178.242 176.600 0.138 0.000 1.049 184 K CA 1.492 57.839 56.287 0.100 0.000 0.933 184 K CB -0.301 32.231 32.500 0.053 0.000 0.714 184 K HN 0.543 nan 8.250 nan 0.000 0.438 185 D N 1.006 121.455 120.400 0.081 0.000 2.087 185 D HA -0.178 2.979 4.640 -2.471 0.000 0.192 185 D C 1.945 178.285 176.300 0.066 0.000 0.993 185 D CA 1.029 55.063 54.000 0.056 0.000 0.828 185 D CB -0.256 40.563 40.800 0.031 0.000 0.968 185 D HN 0.201 nan 8.370 nan 0.000 0.448 186 E N 0.032 120.285 120.200 0.089 0.000 2.086 186 E HA -0.210 2.657 4.350 -2.471 0.000 0.200 186 E C 2.138 178.863 176.600 0.208 0.000 1.012 186 E CA 0.790 57.264 56.400 0.123 0.000 0.812 186 E CB -0.576 29.207 29.700 0.138 0.000 0.743 186 E HN 0.464 nan 8.360 nan 0.000 0.453 187 Y N 1.558 121.926 120.300 0.113 0.000 2.224 187 Y HA -0.128 2.943 4.550 -2.465 0.000 0.289 187 Y C 1.691 177.707 175.900 0.194 0.000 1.146 187 Y CA 1.713 59.911 58.100 0.164 0.000 1.182 187 Y CB 0.017 38.483 38.460 0.010 0.000 0.983 187 Y HN 0.040 nan 8.280 nan 0.000 0.524 188 E N -0.203 120.010 120.200 0.021 0.000 2.511 188 E HA -0.040 2.827 4.350 -2.471 0.000 0.196 188 E C 1.731 178.256 176.600 -0.125 0.000 1.066 188 E CA -0.023 56.329 56.400 -0.081 0.000 0.871 188 E CB 0.052 29.776 29.700 0.041 0.000 0.863 188 E HN 0.496 nan 8.360 nan 0.000 0.520 189 R N -0.079 120.303 120.500 -0.198 0.000 2.280 189 R HA 0.086 2.943 4.340 -2.471 0.000 0.195 189 R C 0.563 176.521 176.300 -0.571 0.000 0.935 189 R CA 0.416 56.282 56.100 -0.389 0.000 1.033 189 R CB 0.398 30.379 30.300 -0.531 0.000 0.964 189 R HN 0.188 nan 8.270 nan 0.000 0.489 190 H N -1.769 117.242 119.070 -0.098 0.000 2.812 190 H HA 0.194 3.267 4.556 -2.471 0.000 0.355 190 H C 0.165 175.391 175.328 -0.171 0.000 1.207 190 H CA -0.721 55.222 56.048 -0.175 0.000 1.217 190 H CB 1.609 31.178 29.762 -0.322 0.000 1.874 190 H HN -0.096 nan 8.280 nan 0.000 0.581 191 N N 0.139 118.796 118.700 -0.072 0.000 2.684 191 N HA -0.056 3.201 4.740 -2.471 0.000 0.220 191 N C -0.088 175.375 175.510 -0.078 0.000 1.037 191 N CA 0.310 53.330 53.050 -0.050 0.000 0.975 191 N CB 0.697 39.160 38.487 -0.039 0.000 1.426 191 N HN 0.517 nan 8.380 nan 0.000 0.450 192 S N -0.103 115.463 115.700 -0.223 0.000 2.541 192 S HA 0.489 3.477 4.470 -2.471 0.000 0.283 192 S C -1.156 173.115 174.600 -0.548 0.000 1.196 192 S CA -0.608 57.440 58.200 -0.254 0.000 1.062 192 S CB 1.066 64.167 63.200 -0.165 0.000 1.009 192 S HN 0.207 nan 8.310 nan 0.000 0.502 193 Y N 0.518 120.542 120.300 -0.460 0.000 2.350 193 Y HA 0.536 3.607 4.550 -2.465 0.000 0.338 193 Y C 0.340 176.078 175.900 -0.269 0.000 0.961 193 Y CA -0.573 57.285 58.100 -0.404 0.000 1.100 193 Y CB 2.517 40.594 38.460 -0.639 0.000 1.179 193 Y HN 0.704 nan 8.280 nan 0.000 0.454 194 T N 2.484 117.079 114.554 0.067 0.000 2.848 194 T HA 0.313 3.180 4.350 -2.471 0.000 0.285 194 T C -1.339 173.315 174.700 -0.076 0.000 0.995 194 T CA -0.549 61.553 62.100 0.003 0.000 0.970 194 T CB 1.118 69.951 68.868 -0.058 0.000 0.976 194 T HN 0.726 nan 8.240 nan 0.000 0.441 195 c N 3.968 122.388 118.600 -0.301 0.000 2.271 195 c HA 0.637 3.724 4.570 -2.471 0.000 0.323 195 c C -0.115 173.728 174.090 -0.412 0.000 1.245 195 c CA -0.432 55.461 56.329 -0.727 0.000 1.548 195 c CB -0.811 41.212 42.510 -0.811 0.000 2.214 195 c HN 1.004 nan 8.230 nan 0.000 0.477 196 E N 3.937 123.901 120.200 -0.393 0.000 2.191 196 E HA 0.682 3.549 4.350 -2.471 0.000 0.263 196 E C -0.984 175.480 176.600 -0.228 0.000 0.881 196 E CA -0.286 55.971 56.400 -0.237 0.000 0.757 196 E CB 1.679 31.278 29.700 -0.169 0.000 1.147 196 E HN 0.870 nan 8.360 nan 0.000 0.414 197 A N 3.229 125.938 122.820 -0.184 0.000 2.319 197 A HA 0.528 3.365 4.320 -2.471 0.000 0.310 197 A C -0.387 177.136 177.584 -0.102 0.000 1.152 197 A CA -0.714 51.221 52.037 -0.172 0.000 0.783 197 A CB 1.194 20.060 19.000 -0.224 0.000 1.184 197 A HN 0.586 nan 8.150 nan 0.000 0.474 198 T N 0.493 115.006 114.554 -0.068 0.000 2.829 198 T HA 0.705 3.573 4.350 -2.471 0.000 0.282 198 T C -0.389 174.344 174.700 0.054 0.000 0.990 198 T CA -0.413 61.678 62.100 -0.014 0.000 1.028 198 T CB 1.067 69.925 68.868 -0.017 0.000 0.951 198 T HN 0.778 nan 8.240 nan 0.000 0.460 199 H N 0.624 119.658 119.070 -0.061 0.000 3.017 199 H HA 0.307 3.384 4.556 -2.465 0.000 0.346 199 H C 0.349 175.672 175.328 -0.007 0.000 1.286 199 H CA -0.785 55.237 56.048 -0.042 0.000 1.120 199 H CB 2.102 31.826 29.762 -0.064 0.000 1.860 199 H HN 0.542 nan 8.280 nan 0.000 0.542 200 K N -0.095 119.888 120.400 -0.695 0.000 2.103 200 K HA -0.109 2.728 4.320 -2.471 0.000 0.207 200 K C 1.786 178.255 176.600 -0.218 0.000 1.048 200 K CA 2.240 58.281 56.287 -0.409 0.000 0.930 200 K CB -0.198 32.045 32.500 -0.429 0.000 0.716 200 K HN 0.644 nan 8.250 nan 0.000 0.444 201 T N -2.334 112.114 114.554 -0.176 0.000 3.139 201 T HA -0.005 2.862 4.350 -2.471 0.000 0.267 201 T C 0.613 175.343 174.700 0.050 0.000 1.164 201 T CA 0.322 62.453 62.100 0.052 0.000 1.075 201 T CB -0.017 68.994 68.868 0.238 0.000 0.904 201 T HN 0.005 nan 8.240 nan 0.000 0.540 202 S N -0.565 115.147 115.700 0.020 0.000 2.543 202 S HA 0.434 3.421 4.470 -2.471 0.000 0.274 202 S C 0.933 175.533 174.600 -0.000 0.000 1.149 202 S CA -0.142 58.069 58.200 0.018 0.000 0.866 202 S CB 1.433 64.653 63.200 0.033 0.000 1.111 202 S HN 0.367 nan 8.310 nan 0.000 0.457 203 T N 0.523 115.076 114.554 -0.003 0.000 2.896 203 T HA 0.111 2.978 4.350 -2.471 0.000 0.263 203 T C 0.931 175.625 174.700 -0.009 0.000 1.050 203 T CA 0.951 63.046 62.100 -0.008 0.000 1.140 203 T CB -0.490 68.374 68.868 -0.007 0.000 0.877 203 T HN 0.771 nan 8.240 nan 0.000 0.457 204 S N 2.844 118.540 115.700 -0.006 0.000 2.525 204 S HA 0.597 3.584 4.470 -2.471 0.000 0.290 204 S C -2.818 171.775 174.600 -0.013 0.000 1.152 204 S CA -1.740 56.454 58.200 -0.011 0.000 1.072 204 S CB 1.315 64.509 63.200 -0.010 0.000 1.027 204 S HN 0.221 nan 8.310 nan 0.000 0.500 205 P HA 0.296 nan 4.420 nan 0.000 0.271 205 P C -0.603 176.673 177.300 -0.040 0.000 1.218 205 P CA -0.459 62.621 63.100 -0.033 0.000 0.780 205 P CB 0.468 32.140 31.700 -0.047 0.000 0.901 206 I N 2.301 122.842 120.570 -0.048 0.000 2.529 206 I HA 0.168 2.855 4.170 -2.471 0.000 0.284 206 I C 0.691 176.758 176.117 -0.083 0.000 1.082 206 I CA -0.348 60.918 61.300 -0.056 0.000 1.406 206 I CB 0.977 38.942 38.000 -0.058 0.000 1.405 206 I HN 0.173 nan 8.210 nan 0.000 0.548 207 V N 3.707 123.577 119.914 -0.072 0.000 2.760 207 V HA 0.661 3.298 4.120 -2.471 0.000 0.309 207 V C -0.824 175.230 176.094 -0.066 0.000 1.077 207 V CA -0.768 61.481 62.300 -0.085 0.000 0.910 207 V CB 2.030 33.811 31.823 -0.070 0.000 1.008 207 V HN 0.570 nan 8.190 nan 0.000 0.424 208 K N 2.583 122.938 120.400 -0.075 0.000 2.443 208 K HA 0.842 3.679 4.320 -2.471 0.000 0.252 208 K C -1.012 175.594 176.600 0.010 0.000 0.933 208 K CA -0.368 55.898 56.287 -0.034 0.000 0.792 208 K CB 2.310 34.779 32.500 -0.052 0.000 1.185 208 K HN 0.976 nan 8.250 nan 0.000 0.425 209 S N 1.272 117.011 115.700 0.065 0.000 2.625 209 S HA 0.776 3.763 4.470 -2.471 0.000 0.271 209 S C -1.445 173.293 174.600 0.230 0.000 1.161 209 S CA -0.879 57.376 58.200 0.093 0.000 0.820 209 S CB 1.349 64.543 63.200 -0.010 0.000 1.137 209 S HN 0.532 nan 8.310 nan 0.000 0.470 210 F N -0.750 119.261 119.950 0.101 0.000 2.693 210 F HA 0.711 3.749 4.527 -2.481 0.000 0.309 210 F C -1.419 174.476 175.800 0.157 0.000 1.129 210 F CA -0.945 57.118 58.000 0.104 0.000 0.948 210 F CB 0.919 39.977 39.000 0.096 0.000 1.315 210 F HN 0.344 nan 8.300 nan 0.000 0.447 211 N N 1.562 120.419 118.700 0.261 0.000 2.370 211 N HA 0.393 3.650 4.740 -2.471 0.000 0.303 211 N C 0.519 176.210 175.510 0.301 0.000 1.103 211 N CA -0.796 52.355 53.050 0.168 0.000 0.848 211 N CB 2.462 41.004 38.487 0.092 0.000 1.235 211 N HN 0.806 nan 8.380 nan 0.000 0.496 212 R N 0.641 121.283 120.500 0.236 0.000 2.083 212 R HA -0.056 2.801 4.340 -2.471 0.000 0.237 212 R C 0.156 176.558 176.300 0.171 0.000 1.137 212 R CA 1.204 57.436 56.100 0.222 0.000 0.951 212 R CB 0.076 30.407 30.300 0.052 0.000 0.851 212 R HN 0.489 nan 8.270 nan 0.000 0.434 213 N N 1.602 120.368 118.700 0.110 0.000 2.589 213 N HA 0.005 3.262 4.740 -2.471 0.000 0.232 213 N C -1.054 174.507 175.510 0.085 0.000 1.015 213 N CA -0.036 53.065 53.050 0.085 0.000 0.931 213 N CB 0.730 39.248 38.487 0.052 0.000 1.150 213 N HN 0.087 nan 8.380 nan 0.000 0.512 214 E N 0.000 120.260 120.200 0.100 0.000 2.725 214 E HA 0.000 2.867 4.350 -2.471 0.000 0.291 214 E CA 0.000 56.455 56.400 0.091 0.000 0.976 214 E CB 0.000 29.742 29.700 0.071 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440