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 1bv3_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.310 175.328 -0.030 0.000 0.993 4 H CA 0.000 56.032 56.048 -0.026 0.000 1.023 4 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 5 W N 1.478 122.963 121.300 0.309 0.000 2.079 5 W HA 0.532 5.212 4.660 0.033 0.000 0.354 5 W C -0.313 176.191 176.519 -0.025 0.000 1.302 5 W CA 0.248 57.657 57.345 0.106 0.000 1.281 5 W CB -0.232 29.127 29.460 -0.168 0.000 1.165 5 W HN 0.740 nan 8.180 nan 0.000 0.603 6 G N 0.692 109.646 108.800 0.258 0.000 2.510 6 G HA2 0.330 4.286 3.960 -0.005 0.000 0.277 6 G HA3 0.330 4.286 3.960 -0.005 0.000 0.277 6 G C -1.909 172.948 174.900 -0.071 0.000 1.223 6 G CA -0.775 44.240 45.100 -0.142 0.000 0.887 6 G HN 0.464 nan 8.290 nan 0.000 0.485 7 Y N 1.099 121.359 120.300 -0.067 0.000 2.696 7 Y HA 0.483 5.022 4.550 -0.018 0.000 0.260 7 Y C 1.477 177.307 175.900 -0.117 0.000 1.165 7 Y CA -0.107 57.965 58.100 -0.048 0.000 1.189 7 Y CB 0.971 39.407 38.460 -0.041 0.000 1.180 7 Y HN 0.659 nan 8.280 nan 0.000 0.538 8 G N 0.154 108.946 108.800 -0.013 0.000 2.543 8 G HA2 0.149 4.106 3.960 -0.005 0.000 0.290 8 G HA3 0.149 4.106 3.960 -0.005 0.000 0.290 8 G C 0.870 175.752 174.900 -0.029 0.000 1.310 8 G CA -0.376 44.715 45.100 -0.016 0.000 1.025 8 G HN 0.186 nan 8.290 nan 0.000 0.502 9 K N -1.118 119.240 120.400 -0.069 0.000 2.097 9 K HA -0.080 4.237 4.320 -0.005 0.000 0.205 9 K C 1.899 178.352 176.600 -0.244 0.000 1.050 9 K CA 1.831 58.008 56.287 -0.183 0.000 0.938 9 K CB -0.363 31.965 32.500 -0.286 0.000 0.718 9 K HN 0.627 nan 8.250 nan 0.000 0.442 10 H N -0.995 118.060 119.070 -0.025 0.000 2.562 10 H HA 0.147 4.698 4.556 -0.008 0.000 0.267 10 H C 0.050 175.051 175.328 -0.545 0.000 0.959 10 H CA 0.874 56.791 56.048 -0.219 0.000 1.204 10 H CB 0.254 29.926 29.762 -0.151 0.000 1.430 10 H HN 0.420 nan 8.280 nan 0.000 0.545 11 N N -0.332 118.287 118.700 -0.134 0.000 2.377 11 N HA 0.129 4.866 4.740 -0.005 0.000 0.259 11 N C 0.361 175.983 175.510 0.187 0.000 1.332 11 N CA 0.066 53.099 53.050 -0.028 0.000 0.877 11 N CB 0.089 38.604 38.487 0.047 0.000 1.299 11 N HN 0.147 nan 8.380 nan 0.000 0.501 12 G N 0.870 109.745 108.800 0.126 0.000 2.525 12 G HA2 0.380 4.337 3.960 -0.005 0.000 0.287 12 G HA3 0.380 4.337 3.960 -0.005 0.000 0.287 12 G C -1.533 173.017 174.900 -0.583 0.000 1.350 12 G CA -1.418 43.619 45.100 -0.105 0.000 1.039 12 G HN -0.104 nan 8.290 nan 0.000 0.513 13 P HA -0.077 nan 4.420 nan 0.000 0.218 13 P C 1.704 178.531 177.300 -0.789 0.000 1.152 13 P CA 2.349 64.401 63.100 -1.746 0.000 0.857 13 P CB 0.048 31.051 31.700 -1.161 0.000 0.787 14 E N -1.233 118.714 120.200 -0.423 0.000 2.511 14 E HA -0.174 4.173 4.350 -0.005 0.000 0.196 14 E C 1.548 178.062 176.600 -0.143 0.000 1.066 14 E CA 0.821 57.072 56.400 -0.250 0.000 0.871 14 E CB -1.422 nan 29.700 nan 0.000 0.863 14 E HN 0.500 nan 8.360 nan 0.000 0.520 15 H N -2.138 116.916 119.070 -0.026 0.000 2.639 15 H HA 0.015 4.569 4.556 -0.004 0.000 0.267 15 H C 1.309 176.733 175.328 0.159 0.000 0.958 15 H CA 0.225 56.318 56.048 0.075 0.000 1.221 15 H CB 0.231 30.045 29.762 0.086 0.000 1.446 15 H HN 0.533 nan 8.280 nan 0.000 0.512 16 W N 2.031 123.440 121.300 0.182 0.000 2.331 16 W HA -0.165 4.492 4.660 -0.006 0.000 0.291 16 W C 2.401 179.016 176.519 0.159 0.000 1.214 16 W CA 1.482 58.929 57.345 0.171 0.000 1.228 16 W CB -1.219 28.279 29.460 0.062 0.000 1.135 16 W HN 0.593 nan 8.180 nan 0.000 0.537 17 H N -0.971 118.288 119.070 0.316 0.000 2.456 17 H HA -0.037 4.516 4.556 -0.005 0.000 0.296 17 H C 1.879 177.290 175.328 0.139 0.000 1.079 17 H CA 1.823 57.992 56.048 0.201 0.000 1.322 17 H CB -0.693 29.136 29.762 0.112 0.000 1.388 17 H HN 0.022 nan 8.280 nan 0.000 0.538 18 K N 0.098 120.180 120.400 -0.529 0.000 2.097 18 K HA -0.116 4.201 4.320 -0.005 0.000 0.206 18 K C 1.142 177.638 176.600 -0.173 0.000 1.049 18 K CA 1.552 57.636 56.287 -0.338 0.000 0.933 18 K CB 0.138 32.472 32.500 -0.277 0.000 0.717 18 K HN 0.478 nan 8.250 nan 0.000 0.442 19 D N -0.946 119.350 120.400 -0.175 0.000 2.355 19 D HA 0.032 4.669 4.640 -0.005 0.000 0.206 19 D C -0.315 175.520 176.300 -0.776 0.000 1.010 19 D CA 0.673 54.389 54.000 -0.474 0.000 0.875 19 D CB 0.501 40.911 40.800 -0.650 0.000 0.966 19 D HN 0.045 nan 8.370 nan 0.000 0.512 20 F N 0.250 120.202 119.950 0.004 0.000 2.809 20 F HA 0.292 4.814 4.527 -0.008 0.000 0.369 20 F C -1.928 173.897 175.800 0.042 0.000 1.225 20 F CA -1.881 56.111 58.000 -0.013 0.000 1.201 20 F CB 1.897 40.840 39.000 -0.093 0.000 1.527 20 F HN -0.266 nan 8.300 nan 0.000 0.565 21 P HA -0.149 nan 4.420 nan 0.000 0.221 21 P C 1.964 179.350 177.300 0.144 0.000 1.145 21 P CA 1.161 64.350 63.100 0.148 0.000 0.795 21 P CB 0.461 32.215 31.700 0.089 0.000 0.775 22 I N -0.794 119.859 120.570 0.139 0.000 2.700 22 I HA -0.214 3.953 4.170 -0.005 0.000 0.261 22 I C 1.853 178.040 176.117 0.117 0.000 1.219 22 I CA 0.614 61.977 61.300 0.106 0.000 1.463 22 I CB -0.187 37.863 38.000 0.083 0.000 1.092 22 I HN -0.098 nan 8.210 nan 0.000 0.452 23 A N 0.409 123.329 122.820 0.167 0.000 2.032 23 A HA -0.231 4.085 4.320 -0.005 0.000 0.221 23 A C 1.979 179.637 177.584 0.124 0.000 1.165 23 A CA 1.532 53.676 52.037 0.178 0.000 0.645 23 A CB -0.356 18.814 19.000 0.283 0.000 0.807 23 A HN 0.470 nan 8.150 nan 0.000 0.453 24 K N -0.230 120.232 120.400 0.103 0.000 2.576 24 K HA 0.242 4.558 4.320 -0.005 0.000 0.209 24 K C 0.912 177.541 176.600 0.048 0.000 1.049 24 K CA 0.073 56.391 56.287 0.050 0.000 1.140 24 K CB 0.538 33.049 32.500 0.019 0.000 0.871 24 K HN 0.403 nan 8.250 nan 0.000 0.479 25 G N 0.778 109.616 108.800 0.063 0.000 2.570 25 G HA2 -0.033 3.924 3.960 -0.005 0.000 0.276 25 G HA3 -0.033 3.924 3.960 -0.005 0.000 0.276 25 G C 0.547 175.479 174.900 0.053 0.000 1.346 25 G CA -0.307 44.827 45.100 0.056 0.000 1.034 25 G HN 0.096 nan 8.290 nan 0.000 0.512 26 E N -0.641 119.591 120.200 0.054 0.000 2.385 26 E HA -0.014 4.333 4.350 -0.005 0.000 0.194 26 E C 1.504 178.150 176.600 0.078 0.000 1.013 26 E CA 0.308 56.741 56.400 0.056 0.000 0.866 26 E CB 0.331 30.061 29.700 0.050 0.000 0.832 26 E HN 0.645 nan 8.360 nan 0.000 0.500 27 R N 0.638 121.194 120.500 0.093 0.000 2.795 27 R HA 0.249 4.585 4.340 -0.005 0.000 0.320 27 R C -0.113 176.285 176.300 0.163 0.000 1.223 27 R CA -0.373 55.808 56.100 0.135 0.000 1.305 27 R CB 0.355 30.732 30.300 0.129 0.000 1.318 27 R HN -0.228 nan 8.270 nan 0.000 0.636 28 Q N 0.811 120.696 119.800 0.142 0.000 2.260 28 Q HA 0.396 4.732 4.340 -0.005 0.000 0.242 28 Q C -0.486 175.620 176.000 0.177 0.000 0.932 28 Q CA -0.283 55.609 55.803 0.149 0.000 0.891 28 Q CB 2.160 30.959 28.738 0.102 0.000 1.222 28 Q HN 0.336 nan 8.270 nan 0.000 0.453 29 S N 1.901 117.708 115.700 0.179 0.000 2.600 29 S HA 0.650 5.117 4.470 -0.005 0.000 0.300 29 S C -2.352 172.249 174.600 0.001 0.000 1.087 29 S CA -1.158 57.099 58.200 0.096 0.000 0.965 29 S CB 1.943 65.245 63.200 0.170 0.000 1.089 29 S HN 0.451 nan 8.310 nan 0.000 0.496 30 P HA 0.463 nan 4.420 nan 0.000 0.277 30 P C -0.831 176.247 177.300 -0.370 0.000 1.271 30 P CA -0.400 62.350 63.100 -0.583 0.000 0.795 30 P CB 0.583 31.741 31.700 -0.903 0.000 1.101 31 V N -3.996 115.670 119.914 -0.414 0.000 3.158 31 V HA 0.594 4.710 4.120 -0.005 0.000 0.311 31 V C -0.656 175.325 176.094 -0.190 0.000 1.181 31 V CA -1.044 61.100 62.300 -0.260 0.000 1.054 31 V CB 1.313 32.912 31.823 -0.372 0.000 1.085 31 V HN 0.453 nan 8.190 nan 0.000 0.446 32 D N -0.053 120.250 120.400 -0.163 0.000 2.255 32 D HA 0.476 5.113 4.640 -0.005 0.000 0.249 32 D C -0.504 175.677 176.300 -0.198 0.000 1.078 32 D CA -0.301 53.617 54.000 -0.136 0.000 0.896 32 D CB 1.168 41.899 40.800 -0.114 0.000 1.194 32 D HN 0.642 nan 8.370 nan 0.000 0.429 33 I N 2.941 123.371 120.570 -0.234 0.000 2.291 33 I HA 0.126 4.292 4.170 -0.005 0.000 0.290 33 I C -0.174 175.742 176.117 -0.335 0.000 1.050 33 I CA -0.571 60.490 61.300 -0.398 0.000 1.245 33 I CB 0.927 38.508 38.000 -0.698 0.000 1.405 33 I HN 0.352 nan 8.210 nan 0.000 0.478 34 D N 5.065 125.321 120.400 -0.239 0.000 2.365 34 D HA 0.035 4.672 4.640 -0.005 0.000 0.237 34 D C 1.366 177.569 176.300 -0.161 0.000 1.190 34 D CA -0.316 53.597 54.000 -0.145 0.000 0.867 34 D CB 1.202 41.957 40.800 -0.075 0.000 1.050 34 D HN 0.632 nan 8.370 nan 0.000 0.491 35 T N 1.003 115.434 114.554 -0.204 0.000 3.035 35 T HA -0.128 4.218 4.350 -0.005 0.000 0.268 35 T C 1.271 175.805 174.700 -0.276 0.000 1.109 35 T CA 0.826 62.813 62.100 -0.188 0.000 1.119 35 T CB -0.231 68.573 68.868 -0.106 0.000 0.900 35 T HN 0.462 nan 8.240 nan 0.000 0.503 36 H N 0.158 119.244 119.070 0.026 0.000 2.539 36 H HA 0.260 4.813 4.556 -0.005 0.000 0.267 36 H C 1.344 176.680 175.328 0.015 0.000 0.982 36 H CA 0.740 56.804 56.048 0.026 0.000 1.146 36 H CB 0.389 30.159 29.762 0.013 0.000 1.382 36 H HN 0.407 nan 8.280 nan 0.000 0.577 37 T N -0.335 114.257 114.554 0.062 0.000 2.975 37 T HA 0.299 4.645 4.350 -0.005 0.000 0.257 37 T C 1.002 175.715 174.700 0.023 0.000 1.003 37 T CA 0.059 62.184 62.100 0.041 0.000 0.932 37 T CB 0.436 69.316 68.868 0.020 0.000 1.087 37 T HN 0.306 nan 8.240 nan 0.000 0.512 38 A N 1.864 124.693 122.820 0.014 0.000 2.425 38 A HA 0.558 4.875 4.320 -0.005 0.000 0.242 38 A C 0.329 177.944 177.584 0.052 0.000 1.077 38 A CA 0.096 52.162 52.037 0.048 0.000 0.781 38 A CB 0.365 19.432 19.000 0.111 0.000 1.020 38 A HN 0.080 nan 8.150 nan 0.000 0.494 39 K N 0.627 121.056 120.400 0.049 0.000 2.378 39 K HA 0.302 4.619 4.320 -0.005 0.000 0.252 39 K C -1.620 174.989 176.600 0.016 0.000 0.931 39 K CA -0.606 55.702 56.287 0.035 0.000 0.794 39 K CB 1.491 34.006 32.500 0.025 0.000 1.181 39 K HN 0.678 nan 8.250 nan 0.000 0.425 40 Y N 2.346 122.577 120.300 -0.115 0.000 2.411 40 Y HA 0.146 4.692 4.550 -0.006 0.000 0.333 40 Y C -0.329 175.512 175.900 -0.098 0.000 1.186 40 Y CA 0.039 58.039 58.100 -0.168 0.000 1.381 40 Y CB 0.680 39.040 38.460 -0.168 0.000 1.273 40 Y HN 0.462 nan 8.280 nan 0.000 0.546 41 D N 8.031 127.969 120.400 -0.769 0.000 2.469 41 D HA 0.278 4.915 4.640 -0.005 0.000 0.251 41 D C -2.277 173.515 176.300 -0.847 0.000 1.173 41 D CA -2.376 51.262 54.000 -0.602 0.000 0.882 41 D CB 1.917 42.555 40.800 -0.269 0.000 1.129 41 D HN 0.376 nan 8.370 nan 0.000 0.549 42 P HA -0.056 nan 4.420 nan 0.000 0.237 42 P C 0.979 178.147 177.300 -0.219 0.000 1.178 42 P CA 0.441 63.242 63.100 -0.499 0.000 0.766 42 P CB 0.259 31.852 31.700 -0.179 0.000 0.876 43 S N -1.263 114.315 115.700 -0.203 0.000 2.558 43 S HA 0.077 4.543 4.470 -0.005 0.000 0.217 43 S C 0.811 175.368 174.600 -0.070 0.000 0.975 43 S CA -0.332 57.808 58.200 -0.099 0.000 0.912 43 S CB -0.901 62.252 63.200 -0.077 0.000 0.776 43 S HN 0.014 nan 8.310 nan 0.000 0.526 44 L N 2.394 123.556 121.223 -0.102 0.000 2.380 44 L HA 0.337 4.674 4.340 -0.005 0.000 0.273 44 L C 0.270 177.152 176.870 0.020 0.000 1.138 44 L CA -0.243 54.586 54.840 -0.019 0.000 0.832 44 L CB 0.804 42.843 42.059 -0.034 0.000 1.124 44 L HN 0.190 nan 8.230 nan 0.000 0.454 45 K N 3.658 124.098 120.400 0.067 0.000 2.106 45 K HA 0.462 4.779 4.320 -0.005 0.000 0.246 45 K C -2.377 174.300 176.600 0.127 0.000 0.987 45 K CA -1.839 54.486 56.287 0.063 0.000 0.904 45 K CB 0.508 33.025 32.500 0.029 0.000 1.071 45 K HN 0.269 nan 8.250 nan 0.000 0.453 46 P HA 0.014 nan 4.420 nan 0.000 0.269 46 P C -0.440 176.897 177.300 0.061 0.000 1.209 46 P CA -0.035 63.132 63.100 0.111 0.000 0.776 46 P CB 0.423 32.149 31.700 0.044 0.000 0.876 47 L N 1.440 122.689 121.223 0.043 0.000 2.461 47 L HA 0.163 4.500 4.340 -0.005 0.000 0.272 47 L C 0.902 177.704 176.870 -0.113 0.000 1.197 47 L CA 0.394 55.164 54.840 -0.117 0.000 0.836 47 L CB 0.487 42.431 42.059 -0.191 0.000 1.105 47 L HN 0.379 nan 8.230 nan 0.000 0.477 48 S N 2.385 117.995 115.700 -0.150 0.000 2.566 48 S HA 0.471 4.938 4.470 -0.005 0.000 0.324 48 S C -0.713 173.761 174.600 -0.209 0.000 1.081 48 S CA -0.667 57.447 58.200 -0.143 0.000 1.105 48 S CB 0.864 64.002 63.200 -0.103 0.000 0.981 48 S HN 0.271 nan 8.310 nan 0.000 0.464 49 V N 5.252 125.008 119.914 -0.263 0.000 2.333 49 V HA 0.437 4.554 4.120 -0.005 0.000 0.274 49 V C -0.138 175.741 176.094 -0.358 0.000 1.028 49 V CA -0.567 61.465 62.300 -0.447 0.000 0.851 49 V CB 1.276 32.742 31.823 -0.594 0.000 1.000 49 V HN 0.878 nan 8.190 nan 0.000 0.456 50 S N 5.283 120.843 115.700 -0.233 0.000 2.516 50 S HA 0.447 4.913 4.470 -0.005 0.000 0.268 50 S C -0.221 174.462 174.600 0.139 0.000 1.251 50 S CA -0.418 57.746 58.200 -0.060 0.000 1.153 50 S CB 0.172 63.364 63.200 -0.014 0.000 1.009 50 S HN 0.649 nan 8.310 nan 0.000 0.479 51 Y N 1.908 122.193 120.300 -0.023 0.000 2.531 51 Y HA 0.112 4.660 4.550 -0.003 0.000 0.249 51 Y C 1.702 177.601 175.900 -0.002 0.000 1.168 51 Y CA -1.450 56.639 58.100 -0.018 0.000 1.226 51 Y CB -0.212 38.232 38.460 -0.027 0.000 1.177 51 Y HN 0.575 nan 8.280 nan 0.000 0.527 52 D N -0.597 119.887 120.400 0.140 0.000 2.178 52 D HA -0.171 4.466 4.640 -0.005 0.000 0.201 52 D C 0.729 177.072 176.300 0.071 0.000 0.980 52 D CA 1.045 55.093 54.000 0.080 0.000 0.842 52 D CB -0.045 40.781 40.800 0.043 0.000 0.948 52 D HN 0.264 nan 8.370 nan 0.000 0.472 53 Q N 0.550 120.395 119.800 0.076 0.000 2.211 53 Q HA 0.390 4.727 4.340 -0.005 0.000 0.231 53 Q C -0.007 176.044 176.000 0.084 0.000 0.865 53 Q CA -0.283 55.558 55.803 0.065 0.000 0.997 53 Q CB 0.817 29.586 28.738 0.051 0.000 1.101 53 Q HN 0.288 nan 8.270 nan 0.000 0.468 54 A N 0.979 123.860 122.820 0.101 0.000 2.511 54 A HA 0.208 4.524 4.320 -0.005 0.000 0.242 54 A C 0.167 177.876 177.584 0.208 0.000 1.069 54 A CA 0.485 52.612 52.037 0.151 0.000 0.763 54 A CB 0.260 19.330 19.000 0.117 0.000 1.001 54 A HN 0.107 nan 8.150 nan 0.000 0.498 55 T N 2.836 117.543 114.554 0.256 0.000 2.963 55 T HA 0.414 4.761 4.350 -0.005 0.000 0.343 55 T C 0.328 175.061 174.700 0.054 0.000 1.146 55 T CA -0.044 62.140 62.100 0.140 0.000 1.016 55 T CB 0.158 69.078 68.868 0.088 0.000 1.046 55 T HN 0.902 nan 8.240 nan 0.000 0.496 56 S N 3.136 118.756 115.700 -0.134 0.000 2.592 56 S HA 0.515 4.982 4.470 -0.005 0.000 0.271 56 S C 0.860 175.293 174.600 -0.279 0.000 1.326 56 S CA -0.789 57.063 58.200 -0.579 0.000 1.024 56 S CB 0.984 63.865 63.200 -0.532 0.000 0.921 56 S HN 0.563 nan 8.310 nan 0.000 0.527 57 L N 0.393 121.457 121.223 -0.264 0.000 2.641 57 L HA 0.494 4.831 4.340 -0.005 0.000 0.207 57 L C 1.144 177.981 176.870 -0.055 0.000 1.049 57 L CA -0.013 54.757 54.840 -0.117 0.000 0.866 57 L CB 0.195 42.204 42.059 -0.083 0.000 1.264 57 L HN 0.707 nan 8.230 nan 0.000 0.483 58 R N -0.214 120.247 120.500 -0.065 0.000 2.710 58 R HA 0.576 4.912 4.340 -0.005 0.000 0.270 58 R C -2.021 174.235 176.300 -0.073 0.000 1.021 58 R CA -0.584 55.505 56.100 -0.018 0.000 0.889 58 R CB 2.808 33.078 30.300 -0.051 0.000 1.243 58 R HN -0.003 nan 8.270 nan 0.000 0.464 59 I N 3.028 123.531 120.570 -0.112 0.000 2.569 59 I HA 0.556 4.723 4.170 -0.005 0.000 0.296 59 I C -1.832 174.195 176.117 -0.150 0.000 1.028 59 I CA -1.092 60.069 61.300 -0.231 0.000 1.082 59 I CB 1.883 39.562 38.000 -0.534 0.000 1.264 59 I HN 0.611 nan 8.210 nan 0.000 0.429 60 L N 7.367 128.529 121.223 -0.101 0.000 2.455 60 L HA 0.528 4.864 4.340 -0.005 0.000 0.264 60 L C -1.473 175.381 176.870 -0.027 0.000 0.968 60 L CA -0.348 54.451 54.840 -0.069 0.000 0.827 60 L CB 1.837 43.854 42.059 -0.069 0.000 1.317 60 L HN 0.627 nan 8.230 nan 0.000 0.407 61 N N 2.685 121.367 118.700 -0.030 0.000 2.408 61 N HA 0.180 4.916 4.740 -0.005 0.000 0.257 61 N C -0.247 175.231 175.510 -0.053 0.000 1.064 61 N CA -0.138 52.909 53.050 -0.005 0.000 0.952 61 N CB 0.830 39.312 38.487 -0.009 0.000 1.093 61 N HN 0.794 nan 8.380 nan 0.000 0.490 62 N N 2.983 121.607 118.700 -0.126 0.000 2.235 62 N HA 0.166 4.903 4.740 -0.005 0.000 0.209 62 N C 0.920 176.332 175.510 -0.163 0.000 1.122 62 N CA 0.253 53.200 53.050 -0.170 0.000 0.845 62 N CB 0.097 38.440 38.487 -0.241 0.000 1.004 62 N HN 0.663 nan 8.380 nan 0.000 0.499 63 G N -0.366 108.387 108.800 -0.078 0.000 2.176 63 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.232 63 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.232 63 G C -0.177 174.843 174.900 0.199 0.000 0.986 63 G CA 0.426 45.554 45.100 0.047 0.000 0.643 63 G HN 0.920 nan 8.290 nan 0.000 0.522 64 H N -2.188 116.982 119.070 0.167 0.000 0.000 64 H HA 0.986 5.552 4.556 0.016 0.000 0.000 64 H C -0.018 175.426 175.328 0.193 0.000 0.000 64 H CA -0.471 55.727 56.048 0.251 0.000 0.000 64 H CB 1.420 31.374 29.762 0.319 0.000 0.000 64 H HN 1.423 nan 8.280 nan 0.000 0.000 65 A N -0.071 nan 122.820 nan 0.000 0.000 65 A HA 0.464 4.781 4.320 -0.005 0.000 0.000 65 A C -1.988 175.610 177.584 0.024 0.000 0.000 65 A CA -0.567 51.453 52.037 -0.028 0.000 0.000 65 A CB 0.273 19.219 19.000 -0.091 0.000 0.000 65 A HN 0.986 nan 8.150 nan 0.000 0.000 66 F N 0.435 120.434 119.950 0.082 0.000 2.458 66 F HA 0.767 5.278 4.527 -0.027 0.000 0.336 66 F C -0.394 175.388 175.800 -0.030 0.000 1.114 66 F CA -0.847 57.125 58.000 -0.047 0.000 0.987 66 F CB 1.138 40.066 39.000 -0.120 0.000 1.130 66 F HN 0.516 nan 8.300 nan 0.000 0.458 67 N N 2.191 120.880 118.700 -0.019 0.000 2.405 67 N HA 0.563 5.300 4.740 -0.005 0.000 0.299 67 N C -1.551 173.852 175.510 -0.178 0.000 1.075 67 N CA -1.016 51.975 53.050 -0.098 0.000 0.884 67 N CB 2.509 40.950 38.487 -0.076 0.000 1.194 67 N HN 0.441 nan 8.380 nan 0.000 0.491 68 V N 2.241 121.908 119.914 -0.411 0.000 2.370 68 V HA 0.194 4.311 4.120 -0.005 0.000 0.279 68 V C -0.101 175.784 176.094 -0.349 0.000 1.029 68 V CA -0.375 61.604 62.300 -0.535 0.000 0.870 68 V CB 0.984 32.167 31.823 -1.067 0.000 0.984 68 V HN 0.668 nan 8.190 nan 0.000 0.451 69 E N 3.952 123.987 120.200 -0.274 0.000 2.214 69 E HA 0.637 4.983 4.350 -0.005 0.000 0.274 69 E C -1.426 174.997 176.600 -0.295 0.000 0.977 69 E CA -0.441 55.878 56.400 -0.135 0.000 0.827 69 E CB 2.026 31.674 29.700 -0.087 0.000 1.130 69 E HN 0.481 nan 8.360 nan 0.000 0.394 70 F N 0.556 120.490 119.950 -0.025 0.000 2.561 70 F HA 0.173 4.696 4.527 -0.005 0.000 0.321 70 F C 0.146 175.961 175.800 0.025 0.000 1.065 70 F CA -1.067 56.936 58.000 0.005 0.000 0.934 70 F CB 1.439 40.433 39.000 -0.009 0.000 1.215 70 F HN 0.319 nan 8.300 nan 0.000 0.471 71 D N 1.563 122.076 120.400 0.187 0.000 2.358 71 D HA 0.070 4.706 4.640 -0.005 0.000 0.258 71 D C 0.019 176.426 176.300 0.178 0.000 1.223 71 D CA -0.002 54.083 54.000 0.142 0.000 0.886 71 D CB 0.574 41.433 40.800 0.098 0.000 1.120 71 D HN 0.535 nan 8.370 nan 0.000 0.482 72 D N 0.855 121.377 120.400 0.204 0.000 2.501 72 D HA -0.046 4.591 4.640 -0.005 0.000 0.226 72 D C 0.812 177.267 176.300 0.259 0.000 1.198 72 D CA -0.191 53.958 54.000 0.249 0.000 0.830 72 D CB -0.449 40.623 40.800 0.453 0.000 1.014 72 D HN 0.198 nan 8.370 nan 0.000 0.496 73 S N -1.268 114.539 115.700 0.179 0.000 2.607 73 S HA 0.064 4.531 4.470 -0.005 0.000 0.224 73 S C 0.686 175.359 174.600 0.122 0.000 0.969 73 S CA -0.029 58.266 58.200 0.160 0.000 0.927 73 S CB -0.014 63.251 63.200 0.109 0.000 0.772 73 S HN 0.291 nan 8.310 nan 0.000 0.533 74 Q N -0.304 119.553 119.800 0.095 0.000 2.590 74 Q HA 0.277 4.613 4.340 -0.005 0.000 0.295 74 Q C -1.905 174.104 176.000 0.015 0.000 0.973 74 Q CA -0.848 54.986 55.803 0.051 0.000 0.768 74 Q CB 1.304 30.070 28.738 0.046 0.000 1.479 74 Q HN 0.065 nan 8.270 nan 0.000 0.419 75 D N 1.712 122.105 120.400 -0.011 0.000 2.671 75 D HA 0.077 4.714 4.640 -0.005 0.000 0.228 75 D C 0.177 176.478 176.300 0.001 0.000 1.102 75 D CA 0.486 54.467 54.000 -0.032 0.000 1.044 75 D CB 0.347 41.121 40.800 -0.044 0.000 1.113 75 D HN 0.256 nan 8.370 nan 0.000 0.480 76 K N 0.078 120.490 120.400 0.020 0.000 2.284 76 K HA 0.243 4.560 4.320 -0.005 0.000 0.198 76 K C 0.518 177.153 176.600 0.058 0.000 1.048 76 K CA 0.265 56.578 56.287 0.043 0.000 0.987 76 K CB 0.844 33.382 32.500 0.063 0.000 0.800 76 K HN 0.127 nan 8.250 nan 0.000 0.486 77 A N 1.509 124.358 122.820 0.047 0.000 2.599 77 A HA 0.445 4.762 4.320 -0.005 0.000 0.281 77 A C -0.758 176.916 177.584 0.151 0.000 1.137 77 A CA -0.753 51.340 52.037 0.093 0.000 0.767 77 A CB 0.695 19.620 19.000 -0.125 0.000 1.266 77 A HN -0.017 nan 8.150 nan 0.000 0.420 78 V N -0.032 120.012 119.914 0.216 0.000 3.040 78 V HA 0.942 5.059 4.120 -0.005 0.000 0.312 78 V C -1.101 175.051 176.094 0.097 0.000 1.115 78 V CA -1.068 61.320 62.300 0.147 0.000 0.998 78 V CB 1.827 33.665 31.823 0.025 0.000 1.042 78 V HN 0.954 nan 8.190 nan 0.000 0.433 79 L N 3.015 124.232 121.223 -0.010 0.000 2.362 79 L HA 0.863 5.199 4.340 -0.005 0.000 0.275 79 L C -0.304 176.480 176.870 -0.143 0.000 0.998 79 L CA -0.047 54.666 54.840 -0.211 0.000 0.820 79 L CB 1.503 43.230 42.059 -0.553 0.000 1.270 79 L HN 1.104 nan 8.230 nan 0.000 0.415 80 K N 3.029 123.337 120.400 -0.152 0.000 2.499 80 K HA 0.939 5.255 4.320 -0.005 0.000 0.277 80 K C -0.170 176.349 176.600 -0.135 0.000 1.025 80 K CA -0.513 55.712 56.287 -0.105 0.000 0.900 80 K CB 1.231 33.705 32.500 -0.045 0.000 1.494 80 K HN 0.950 nan 8.250 nan 0.000 0.442 81 G N -0.510 108.231 108.800 -0.097 0.000 2.584 81 G HA2 0.190 4.147 3.960 -0.005 0.000 0.229 81 G HA3 0.190 4.147 3.960 -0.005 0.000 0.229 81 G C 0.531 175.360 174.900 -0.119 0.000 1.320 81 G CA 0.340 45.392 45.100 -0.082 0.000 0.891 81 G HN 1.825 nan 8.290 nan 0.000 0.573 82 G N -0.999 107.761 108.800 -0.067 0.000 2.566 82 G HA2 0.037 3.994 3.960 -0.005 0.000 0.280 82 G HA3 0.037 3.994 3.960 -0.005 0.000 0.280 82 G C -0.641 174.247 174.900 -0.020 0.000 1.225 82 G CA 1.354 46.407 45.100 -0.077 0.000 0.966 82 G HN 1.584 nan 8.290 nan 0.000 0.560 83 P HA 0.292 nan 4.420 nan 0.000 0.257 83 P C 0.523 177.787 177.300 -0.061 0.000 1.281 83 P CA 0.194 63.285 63.100 -0.016 0.000 0.826 83 P CB -0.009 31.701 31.700 0.017 0.000 1.237 84 L N 0.289 121.443 121.223 -0.114 0.000 2.357 84 L HA 0.398 4.735 4.340 -0.005 0.000 0.273 84 L C 0.379 177.256 176.870 0.013 0.000 1.080 84 L CA -0.496 54.290 54.840 -0.090 0.000 0.803 84 L CB 0.744 42.671 42.059 -0.220 0.000 1.174 84 L HN -0.235 nan 8.230 nan 0.000 0.443 85 D N 2.216 122.671 120.400 0.091 0.000 2.303 85 D HA 0.527 5.164 4.640 -0.005 0.000 0.236 85 D C 0.389 176.755 176.300 0.111 0.000 1.068 85 D CA 0.411 54.452 54.000 0.070 0.000 0.830 85 D CB 2.005 42.832 40.800 0.046 0.000 1.109 85 D HN 0.767 nan 8.370 nan 0.000 0.496 86 G N 1.998 110.827 108.800 0.048 0.000 2.685 86 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.387 86 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.387 86 G C -0.474 174.463 174.900 0.062 0.000 1.324 86 G CA -0.878 44.218 45.100 -0.008 0.000 0.878 86 G HN 0.428 nan 8.290 nan 0.000 0.527 87 T N 0.765 115.280 114.554 -0.065 0.000 2.829 87 T HA 0.636 4.983 4.350 -0.005 0.000 0.282 87 T C -0.978 173.650 174.700 -0.120 0.000 0.990 87 T CA 0.061 62.139 62.100 -0.035 0.000 1.028 87 T CB 1.171 69.977 68.868 -0.103 0.000 0.951 87 T HN 0.495 nan 8.240 nan 0.000 0.460 88 Y N 1.248 121.443 120.300 -0.176 0.000 2.409 88 Y HA 0.529 5.075 4.550 -0.007 0.000 0.343 88 Y C 0.625 176.411 175.900 -0.190 0.000 0.973 88 Y CA -1.138 56.850 58.100 -0.186 0.000 1.064 88 Y CB 1.456 39.838 38.460 -0.130 0.000 1.207 88 Y HN 0.389 nan 8.280 nan 0.000 0.452 89 R N 2.074 122.378 120.500 -0.328 0.000 2.428 89 R HA 0.462 4.799 4.340 -0.005 0.000 0.294 89 R C -1.116 175.101 176.300 -0.139 0.000 1.000 89 R CA -1.152 54.757 56.100 -0.317 0.000 0.960 89 R CB 1.097 30.946 30.300 -0.752 0.000 1.076 89 R HN 0.619 nan 8.270 nan 0.000 0.475 90 L N 4.629 125.801 121.223 -0.085 0.000 2.410 90 L HA 0.134 4.471 4.340 -0.005 0.000 0.273 90 L C 0.398 177.193 176.870 -0.125 0.000 1.144 90 L CA 0.843 55.475 54.840 -0.346 0.000 0.863 90 L CB 0.681 42.403 42.059 -0.561 0.000 1.140 90 L HN 0.813 nan 8.230 nan 0.000 0.463 91 I N 2.482 123.041 120.570 -0.019 0.000 3.718 91 I HA 0.186 4.353 4.170 -0.005 0.000 0.297 91 I C -0.333 175.882 176.117 0.163 0.000 1.220 91 I CA 0.034 61.432 61.300 0.164 0.000 1.381 91 I CB 0.290 38.448 38.000 0.265 0.000 1.238 91 I HN 0.893 nan 8.210 nan 0.000 0.448 92 Q N 0.389 120.245 119.800 0.094 0.000 2.702 92 Q HA 0.400 4.737 4.340 -0.005 0.000 0.289 92 Q C -1.269 174.813 176.000 0.137 0.000 0.923 92 Q CA -0.825 55.072 55.803 0.156 0.000 0.787 92 Q CB 1.305 30.082 28.738 0.065 0.000 1.476 92 Q HN 0.163 nan 8.270 nan 0.000 0.402 93 F N -1.598 118.430 119.950 0.130 0.000 2.620 93 F HA 0.929 5.457 4.527 0.001 0.000 0.320 93 F C -0.603 175.146 175.800 -0.085 0.000 1.069 93 F CA -0.695 57.266 58.000 -0.065 0.000 0.953 93 F CB 1.933 40.866 39.000 -0.112 0.000 1.322 93 F HN 0.859 nan 8.300 nan 0.000 0.479 94 H N -1.051 118.067 119.070 0.080 0.000 2.981 94 H HA 0.575 5.131 4.556 0.000 0.000 0.327 94 H C -2.325 172.831 175.328 -0.287 0.000 1.342 94 H CA -1.079 54.875 56.048 -0.157 0.000 1.123 94 H CB 1.577 31.261 29.762 -0.130 0.000 1.851 94 H HN 0.641 nan 8.280 nan 0.000 0.531 95 F N -0.024 119.891 119.950 -0.057 0.000 2.594 95 F HA 0.505 5.024 4.527 -0.013 0.000 0.335 95 F C 0.338 176.231 175.800 0.154 0.000 1.058 95 F CA -0.612 57.471 58.000 0.139 0.000 0.981 95 F CB 1.604 40.751 39.000 0.246 0.000 1.289 95 F HN 0.419 nan 8.300 nan 0.000 0.490 96 H N -0.092 119.352 119.070 0.622 0.000 2.667 96 H HA 0.345 4.902 4.556 0.001 0.000 0.353 96 H C -1.492 174.184 175.328 0.580 0.000 1.072 96 H CA -0.904 55.380 56.048 0.393 0.000 1.214 96 H CB 2.043 31.985 29.762 0.301 0.000 1.600 96 H HN 0.808 nan 8.280 nan 0.000 0.527 97 W N 1.669 123.232 121.300 0.438 0.000 3.018 97 W HA 0.696 5.342 4.660 -0.023 0.000 0.352 97 W C -0.860 175.879 176.519 0.367 0.000 1.230 97 W CA -1.307 56.258 57.345 0.367 0.000 1.162 97 W CB 0.536 30.236 29.460 0.399 0.000 1.483 97 W HN 0.694 nan 8.180 nan 0.000 0.584 98 G N -0.347 108.753 108.800 0.500 0.000 2.835 98 G HA2 0.438 4.395 3.960 -0.005 0.000 0.293 98 G HA3 0.438 4.395 3.960 -0.005 0.000 0.293 98 G C 0.175 175.301 174.900 0.377 0.000 1.310 98 G CA -0.439 44.903 45.100 0.403 0.000 1.041 98 G HN 0.897 nan 8.290 nan 0.000 0.508 99 S N -1.424 114.457 115.700 0.301 0.000 2.496 99 S HA 0.252 4.719 4.470 -0.005 0.000 0.224 99 S C 0.726 175.435 174.600 0.181 0.000 0.996 99 S CA 0.211 58.550 58.200 0.232 0.000 0.927 99 S CB -0.255 63.058 63.200 0.189 0.000 0.774 99 S HN 0.296 nan 8.310 nan 0.000 0.524 100 L N 0.763 122.085 121.223 0.165 0.000 2.327 100 L HA 0.459 4.795 4.340 -0.005 0.000 0.258 100 L C -0.114 176.810 176.870 0.089 0.000 1.024 100 L CA -0.887 54.018 54.840 0.108 0.000 0.825 100 L CB 1.660 43.772 42.059 0.089 0.000 1.386 100 L HN -0.152 nan 8.230 nan 0.000 0.417 101 D N 0.977 121.409 120.400 0.054 0.000 2.350 101 D HA -0.059 4.578 4.640 -0.005 0.000 0.216 101 D C 1.580 177.888 176.300 0.013 0.000 0.968 101 D CA 0.927 54.950 54.000 0.039 0.000 0.894 101 D CB 0.105 40.917 40.800 0.021 0.000 0.909 101 D HN 0.793 nan 8.370 nan 0.000 0.520 102 G N 0.173 108.972 108.800 -0.002 0.000 3.088 102 G HA2 0.002 3.959 3.960 -0.005 0.000 0.212 102 G HA3 0.002 3.959 3.960 -0.005 0.000 0.212 102 G C 0.483 175.330 174.900 -0.088 0.000 1.173 102 G CA -0.104 44.968 45.100 -0.048 0.000 0.779 102 G HN 0.337 nan 8.290 nan 0.000 0.540 103 Q N -2.970 116.788 119.800 -0.069 0.000 2.511 103 Q HA 0.615 4.952 4.340 -0.005 0.000 0.289 103 Q C 0.085 175.968 176.000 -0.195 0.000 1.021 103 Q CA -0.481 55.195 55.803 -0.212 0.000 0.785 103 Q CB 1.619 30.256 28.738 -0.169 0.000 1.472 103 Q HN 0.343 nan 8.270 nan 0.000 0.411 104 G N 0.601 109.070 108.800 -0.553 0.000 3.382 104 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.214 104 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.214 104 G C 0.065 174.853 174.900 -0.187 0.000 1.025 104 G CA 0.091 45.025 45.100 -0.277 0.000 0.869 104 G HN 1.113 nan 8.290 nan 0.000 0.458 105 S N 0.501 116.131 115.700 -0.116 0.000 2.593 105 S HA 0.546 5.013 4.470 -0.005 0.000 0.269 105 S C 0.846 175.454 174.600 0.013 0.000 1.334 105 S CA 0.707 58.981 58.200 0.124 0.000 1.015 105 S CB 1.936 65.356 63.200 0.368 0.000 0.912 105 S HN 0.377 nan 8.310 nan 0.000 0.541 106 E N 0.571 120.871 120.200 0.167 0.000 2.110 106 E HA 0.045 4.392 4.350 -0.005 0.000 0.193 106 E C -0.058 176.525 176.600 -0.029 0.000 0.950 106 E CA 0.404 56.853 56.400 0.082 0.000 0.840 106 E CB -0.160 29.546 29.700 0.011 0.000 0.809 106 E HN 0.769 nan 8.360 nan 0.000 0.465 107 H N 0.709 119.874 119.070 0.158 0.000 2.679 107 H HA 0.133 4.686 4.556 -0.006 0.000 0.369 107 H C 0.243 175.699 175.328 0.213 0.000 1.178 107 H CA 0.538 56.679 56.048 0.155 0.000 1.419 107 H CB 0.902 30.785 29.762 0.202 0.000 1.458 107 H HN 0.030 nan 8.280 nan 0.000 0.605 108 T N -1.535 113.119 114.554 0.167 0.000 2.907 108 T HA 0.635 4.982 4.350 -0.005 0.000 0.290 108 T C -0.917 173.748 174.700 -0.058 0.000 1.066 108 T CA -1.018 61.087 62.100 0.009 0.000 1.012 108 T CB 1.163 69.985 68.868 -0.076 0.000 1.184 108 T HN 0.272 nan 8.240 nan 0.000 0.522 109 V N 2.062 121.883 119.914 -0.154 0.000 2.376 109 V HA 0.385 4.502 4.120 -0.005 0.000 0.287 109 V C -0.620 175.386 176.094 -0.147 0.000 1.015 109 V CA -0.611 61.580 62.300 -0.181 0.000 0.834 109 V CB 0.804 32.553 31.823 -0.123 0.000 1.001 109 V HN 1.107 nan 8.190 nan 0.000 0.428 110 D N 4.535 124.852 120.400 -0.139 0.000 2.723 110 D HA -0.174 4.463 4.640 -0.005 0.000 0.236 110 D C 1.023 177.272 176.300 -0.086 0.000 1.138 110 D CA 0.975 54.925 54.000 -0.083 0.000 0.676 110 D CB -0.503 40.270 40.800 -0.045 0.000 1.069 110 D HN 0.853 nan 8.370 nan 0.000 0.430 111 K N -2.752 117.587 120.400 -0.101 0.000 3.529 111 K HA -0.277 4.039 4.320 -0.005 0.000 0.313 111 K C 0.570 177.087 176.600 -0.138 0.000 1.316 111 K CA 1.334 57.560 56.287 -0.101 0.000 0.988 111 K CB -1.369 31.087 32.500 -0.073 0.000 1.252 111 K HN 0.587 nan 8.250 nan 0.000 0.438 112 K N 2.398 122.688 120.400 -0.183 0.000 2.339 112 K HA 0.131 4.448 4.320 -0.005 0.000 0.286 112 K C -0.396 175.987 176.600 -0.362 0.000 1.050 112 K CA 0.063 56.181 56.287 -0.281 0.000 0.956 112 K CB 0.550 32.843 32.500 -0.345 0.000 0.990 112 K HN -0.014 nan 8.250 nan 0.000 0.475 113 K N 3.387 123.570 120.400 -0.362 0.000 2.156 113 K HA 0.206 4.522 4.320 -0.005 0.000 0.271 113 K C -0.912 175.433 176.600 -0.425 0.000 0.995 113 K CA -0.632 55.457 56.287 -0.331 0.000 0.890 113 K CB 0.922 33.247 32.500 -0.290 0.000 1.073 113 K HN 0.395 nan 8.250 nan 0.000 0.454 114 Y N -0.238 119.956 120.300 -0.177 0.000 2.480 114 Y HA 0.235 4.781 4.550 -0.006 0.000 0.323 114 Y C 1.308 177.198 175.900 -0.018 0.000 1.267 114 Y CA -0.309 57.740 58.100 -0.085 0.000 1.336 114 Y CB 1.096 39.543 38.460 -0.023 0.000 1.361 114 Y HN 0.719 nan 8.280 nan 0.000 0.518 115 A N 0.498 123.453 122.820 0.225 0.000 2.066 115 A HA 0.441 4.758 4.320 -0.005 0.000 0.218 115 A C 0.718 178.449 177.584 0.245 0.000 1.157 115 A CA 1.447 53.581 52.037 0.162 0.000 0.670 115 A CB -0.507 18.567 19.000 0.123 0.000 0.804 115 A HN 0.761 nan 8.150 nan 0.000 0.453 116 A N -1.619 121.396 122.820 0.325 0.000 2.540 116 A HA 0.655 4.971 4.320 -0.005 0.000 0.291 116 A C -1.102 176.754 177.584 0.454 0.000 1.083 116 A CA -0.102 52.202 52.037 0.444 0.000 0.650 116 A CB 0.611 19.920 19.000 0.516 0.000 1.292 116 A HN 0.257 nan 8.150 nan 0.000 0.435 117 E N -0.040 120.447 120.200 0.479 0.000 2.311 117 E HA 0.488 4.835 4.350 -0.005 0.000 0.281 117 E C -2.066 174.638 176.600 0.174 0.000 0.905 117 E CA -0.633 55.955 56.400 0.315 0.000 0.778 117 E CB 1.654 31.510 29.700 0.260 0.000 1.240 117 E HN 0.853 nan 8.360 nan 0.000 0.410 118 L N 4.581 125.835 121.223 0.053 0.000 2.312 118 L HA 0.435 4.772 4.340 -0.005 0.000 0.281 118 L C -1.393 175.408 176.870 -0.114 0.000 1.070 118 L CA 0.019 54.681 54.840 -0.296 0.000 0.805 118 L CB 0.908 42.795 42.059 -0.287 0.000 1.174 118 L HN 0.642 nan 8.230 nan 0.000 0.434 119 H N 5.381 124.300 119.070 -0.253 0.000 2.646 119 H HA 0.471 5.024 4.556 -0.006 0.000 0.328 119 H C -1.114 174.092 175.328 -0.204 0.000 0.998 119 H CA -0.901 55.060 56.048 -0.146 0.000 1.225 119 H CB 1.426 31.094 29.762 -0.158 0.000 1.457 119 H HN 0.477 nan 8.280 nan 0.000 0.505 120 L N 4.465 125.718 121.223 0.051 0.000 2.265 120 L HA 0.296 4.633 4.340 -0.005 0.000 0.289 120 L C -0.407 176.456 176.870 -0.012 0.000 1.033 120 L CA -0.632 54.219 54.840 0.018 0.000 0.814 120 L CB 1.274 43.380 42.059 0.079 0.000 1.203 120 L HN 0.343 nan 8.230 nan 0.000 0.423 121 V N 2.804 122.661 119.914 -0.094 0.000 2.427 121 V HA 0.453 4.570 4.120 -0.005 0.000 0.286 121 V C -0.572 175.473 176.094 -0.083 0.000 1.034 121 V CA -0.637 61.673 62.300 0.017 0.000 0.893 121 V CB 1.204 33.114 31.823 0.145 0.000 0.982 121 V HN 0.669 nan 8.190 nan 0.000 0.452 122 H N 3.025 122.186 119.070 0.152 0.000 2.821 122 H HA 0.654 5.208 4.556 -0.003 0.000 0.373 122 H C -0.871 174.695 175.328 0.397 0.000 1.165 122 H CA -0.752 55.418 56.048 0.203 0.000 1.154 122 H CB 1.602 31.430 29.762 0.109 0.000 1.765 122 H HN 0.783 nan 8.280 nan 0.000 0.549 123 W N 0.946 122.466 121.300 0.366 0.000 2.844 123 W HA 0.428 5.085 4.660 -0.006 0.000 0.340 123 W C -0.777 175.743 176.519 0.001 0.000 1.093 123 W CA -0.900 56.594 57.345 0.249 0.000 1.212 123 W CB 1.075 30.694 29.460 0.265 0.000 1.422 123 W HN 0.457 nan 8.180 nan 0.000 0.515 124 N N 3.335 121.977 118.700 -0.096 0.000 2.416 124 N HA -0.007 4.730 4.740 -0.005 0.000 0.271 124 N C 0.566 175.951 175.510 -0.208 0.000 1.245 124 N CA 0.629 53.294 53.050 -0.643 0.000 0.940 124 N CB 0.669 38.809 38.487 -0.578 0.000 1.175 124 N HN 0.521 nan 8.380 nan 0.000 0.483 128 Y N 1.683 122.025 120.300 0.069 0.000 2.466 128 Y HA 0.369 4.915 4.550 -0.006 0.000 0.272 128 Y C 1.863 177.817 175.900 0.091 0.000 1.169 128 Y CA 0.568 58.705 58.100 0.061 0.000 1.285 128 Y CB 0.779 39.254 38.460 0.025 0.000 1.078 128 Y HN 0.487 nan 8.280 nan 0.000 0.523 129 G N 0.597 109.582 108.800 0.309 0.000 2.708 129 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.229 129 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.229 129 G C -0.040 174.932 174.900 0.120 0.000 1.236 129 G CA 0.736 45.984 45.100 0.246 0.000 0.749 129 G HN 0.516 nan 8.290 nan 0.000 0.515 130 D N -1.968 118.312 120.400 -0.199 0.000 2.583 130 D HA 0.572 5.209 4.640 -0.005 0.000 0.248 130 D C 0.557 176.333 176.300 -0.875 0.000 1.209 130 D CA -0.378 53.231 54.000 -0.652 0.000 0.848 130 D CB 0.045 40.686 40.800 -0.265 0.000 1.431 130 D HN 0.239 nan 8.370 nan 0.000 0.436 131 F N 0.963 120.167 119.950 -1.242 0.000 2.161 131 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 131 F C 2.104 177.685 175.800 -0.366 0.000 1.089 131 F CA 2.386 59.882 58.000 -0.840 0.000 1.282 131 F CB -0.339 38.257 39.000 -0.675 0.000 1.010 131 F HN 0.527 nan 8.300 nan 0.000 0.485 132 G N 0.326 109.007 108.800 -0.199 0.000 2.418 132 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.217 132 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.217 132 G C 1.711 176.470 174.900 -0.235 0.000 1.158 132 G CA 0.699 45.699 45.100 -0.167 0.000 0.771 132 G HN 0.224 nan 8.290 nan 0.000 0.545 133 K N 0.884 121.157 120.400 -0.213 0.000 2.228 133 K HA 0.196 4.513 4.320 -0.005 0.000 0.202 133 K C 2.783 179.212 176.600 -0.285 0.000 1.051 133 K CA 0.870 57.042 56.287 -0.192 0.000 0.960 133 K CB -0.493 31.952 32.500 -0.092 0.000 0.743 133 K HN 0.258 nan 8.250 nan 0.000 0.458 134 A N 1.781 124.440 122.820 -0.268 0.000 1.940 134 A HA -0.125 4.192 4.320 -0.005 0.000 0.219 134 A C 2.080 179.451 177.584 -0.355 0.000 1.176 134 A CA 1.795 53.690 52.037 -0.238 0.000 0.631 134 A CB -0.723 18.249 19.000 -0.046 0.000 0.814 134 A HN 0.165 nan 8.150 nan 0.000 0.446 135 V N -3.405 116.233 119.914 -0.460 0.000 3.602 135 V HA 0.109 4.226 4.120 -0.005 0.000 0.289 135 V C 0.858 176.799 176.094 -0.255 0.000 1.265 135 V CA 0.782 62.859 62.300 -0.372 0.000 1.202 135 V CB -0.402 31.158 31.823 -0.438 0.000 1.012 135 V HN 0.465 nan 8.190 nan 0.000 0.431 136 Q N 0.236 119.874 119.800 -0.269 0.000 2.159 136 Q HA 0.363 4.700 4.340 -0.005 0.000 0.217 136 Q C -0.182 175.666 176.000 -0.252 0.000 0.818 136 Q CA 0.157 55.830 55.803 -0.216 0.000 1.008 136 Q CB 1.043 29.660 28.738 -0.201 0.000 1.148 136 Q HN 0.696 nan 8.270 nan 0.000 0.491 137 Q N 0.181 119.796 119.800 -0.309 0.000 2.387 137 Q HA 0.326 4.663 4.340 -0.005 0.000 0.273 137 Q C -1.900 174.018 176.000 -0.137 0.000 1.089 137 Q CA -1.897 53.724 55.803 -0.303 0.000 0.824 137 Q CB 1.745 30.076 28.738 -0.678 0.000 1.367 137 Q HN -0.127 nan 8.270 nan 0.000 0.443 138 P HA -0.100 nan 4.420 nan 0.000 0.223 138 P C 0.120 177.443 177.300 0.038 0.000 1.151 138 P CA 1.177 64.274 63.100 -0.005 0.000 0.787 138 P CB 0.357 32.065 31.700 0.013 0.000 0.788 139 D N -1.460 118.994 120.400 0.090 0.000 2.696 139 D HA 0.155 4.792 4.640 -0.005 0.000 0.269 139 D C 1.478 177.952 176.300 0.289 0.000 1.319 139 D CA -0.568 53.542 54.000 0.183 0.000 0.826 139 D CB -0.881 40.041 40.800 0.204 0.000 1.086 139 D HN -0.004 nan 8.370 nan 0.000 0.481 140 G N 0.108 109.009 108.800 0.168 0.000 2.464 140 G HA2 0.160 4.117 3.960 -0.005 0.000 0.217 140 G HA3 0.160 4.117 3.960 -0.005 0.000 0.217 140 G C 0.586 175.643 174.900 0.263 0.000 1.138 140 G CA 0.305 45.517 45.100 0.187 0.000 0.793 140 G HN 0.307 nan 8.290 nan 0.000 0.539 141 L N -0.641 120.725 121.223 0.239 0.000 2.350 141 L HA 0.755 5.092 4.340 -0.005 0.000 0.260 141 L C -0.759 176.178 176.870 0.111 0.000 1.015 141 L CA -1.198 53.798 54.840 0.260 0.000 0.821 141 L CB 2.501 44.605 42.059 0.075 0.000 1.370 141 L HN 0.013 nan 8.230 nan 0.000 0.416 142 A N 1.551 124.393 122.820 0.037 0.000 2.374 142 A HA 0.810 5.127 4.320 -0.005 0.000 0.305 142 A C -1.278 176.166 177.584 -0.233 0.000 1.053 142 A CA -0.466 51.376 52.037 -0.325 0.000 0.726 142 A CB 1.779 20.342 19.000 -0.729 0.000 1.229 142 A HN 0.327 nan 8.150 nan 0.000 0.431 143 V N 2.803 122.425 119.914 -0.486 0.000 2.540 143 V HA 0.456 4.573 4.120 -0.005 0.000 0.302 143 V C -0.762 175.181 176.094 -0.251 0.000 1.035 143 V CA -0.569 61.475 62.300 -0.427 0.000 0.873 143 V CB 1.607 32.808 31.823 -1.036 0.000 0.992 143 V HN 0.836 nan 8.190 nan 0.000 0.428 144 L N 4.659 125.870 121.223 -0.020 0.000 2.257 144 L HA 0.820 5.157 4.340 -0.005 0.000 0.290 144 L C 0.488 177.437 176.870 0.131 0.000 1.044 144 L CA 0.354 55.211 54.840 0.027 0.000 0.810 144 L CB 0.761 42.852 42.059 0.052 0.000 1.193 144 L HN 0.735 nan 8.230 nan 0.000 0.425 145 G N 6.315 115.225 108.800 0.183 0.000 2.372 145 G HA2 0.645 4.602 3.960 -0.005 0.000 0.323 145 G HA3 0.645 4.602 3.960 -0.005 0.000 0.323 145 G C -0.953 173.903 174.900 -0.073 0.000 1.152 145 G CA -0.441 44.789 45.100 0.216 0.000 0.906 145 G HN 0.592 nan 8.290 nan 0.000 0.460 146 I N 1.613 122.132 120.570 -0.085 0.000 2.466 146 I HA 0.343 4.509 4.170 -0.005 0.000 0.289 146 I C -0.743 175.308 176.117 -0.109 0.000 1.026 146 I CA -0.665 60.560 61.300 -0.126 0.000 1.078 146 I CB 2.055 40.041 38.000 -0.023 0.000 1.249 146 I HN 0.244 nan 8.210 nan 0.000 0.429 147 F N 5.705 125.628 119.950 -0.044 0.000 2.380 147 F HA 0.455 4.978 4.527 -0.006 0.000 0.325 147 F C -0.079 175.665 175.800 -0.095 0.000 1.136 147 F CA -0.422 57.476 58.000 -0.169 0.000 1.171 147 F CB 0.695 39.271 39.000 -0.706 0.000 1.230 147 F HN 0.141 nan 8.300 nan 0.000 0.554 148 L N 2.130 123.485 121.223 0.221 0.000 2.376 148 L HA 0.387 4.724 4.340 -0.005 0.000 0.275 148 L C -0.457 176.545 176.870 0.221 0.000 0.987 148 L CA -0.721 54.235 54.840 0.193 0.000 0.828 148 L CB 1.741 43.941 42.059 0.234 0.000 1.249 148 L HN 0.577 nan 8.230 nan 0.000 0.409 149 K N 2.111 122.623 120.400 0.187 0.000 2.166 149 K HA 0.825 5.141 4.320 -0.005 0.000 0.245 149 K C -0.981 175.682 176.600 0.105 0.000 0.967 149 K CA -0.894 55.522 56.287 0.215 0.000 0.863 149 K CB 1.891 34.543 32.500 0.254 0.000 1.107 149 K HN 0.162 nan 8.250 nan 0.000 0.436 150 V N 1.648 121.604 119.914 0.071 0.000 2.465 150 V HA 0.508 4.624 4.120 -0.005 0.000 0.279 150 V C 0.543 176.650 176.094 0.023 0.000 1.045 150 V CA 0.588 62.901 62.300 0.023 0.000 0.938 150 V CB 0.492 32.319 31.823 0.006 0.000 0.986 150 V HN 1.106 nan 8.190 nan 0.000 0.467 151 G N 3.375 112.182 108.800 0.012 0.000 3.218 151 G HA2 0.209 4.165 3.960 -0.005 0.000 0.143 151 G HA3 0.209 4.165 3.960 -0.005 0.000 0.143 151 G C -0.233 174.669 174.900 0.003 0.000 1.220 151 G CA -0.118 44.989 45.100 0.012 0.000 1.382 151 G HN 0.547 nan 8.290 nan 0.000 0.682 152 S N 0.912 116.618 115.700 0.009 0.000 2.585 152 S HA 0.583 5.049 4.470 -0.005 0.000 0.273 152 S C 0.674 175.276 174.600 0.003 0.000 1.339 152 S CA 0.204 58.407 58.200 0.006 0.000 1.028 152 S CB 1.249 64.456 63.200 0.011 0.000 0.906 152 S HN 1.149 nan 8.310 nan 0.000 0.528 153 A N 1.967 124.787 122.820 0.000 0.000 2.445 153 A HA 0.365 4.682 4.320 -0.005 0.000 0.242 153 A C 0.191 177.786 177.584 0.018 0.000 1.075 153 A CA -0.131 51.906 52.037 -0.000 0.000 0.777 153 A CB 0.012 19.011 19.000 -0.000 0.000 1.013 153 A HN 0.613 nan 8.150 nan 0.000 0.493 154 K N 3.128 123.545 120.400 0.028 0.000 2.292 154 K HA 0.438 4.755 4.320 -0.005 0.000 0.270 154 K C -2.149 174.493 176.600 0.071 0.000 1.062 154 K CA -2.114 54.206 56.287 0.055 0.000 0.916 154 K CB 1.104 33.649 32.500 0.075 0.000 1.166 154 K HN 0.298 nan 8.250 nan 0.000 0.458 155 P HA -0.137 nan 4.420 nan 0.000 0.216 155 P C 0.915 178.280 177.300 0.108 0.000 1.153 155 P CA 1.248 64.390 63.100 0.069 0.000 0.858 155 P CB 0.193 31.922 31.700 0.048 0.000 0.789 156 G N -0.931 107.939 108.800 0.116 0.000 2.625 156 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.214 156 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.214 156 G C 1.264 176.362 174.900 0.331 0.000 1.132 156 G CA 0.129 45.327 45.100 0.162 0.000 0.782 156 G HN 0.233 nan 8.290 nan 0.000 0.538 157 L N -0.360 121.024 121.223 0.268 0.000 2.513 157 L HA 0.321 4.657 4.340 -0.005 0.000 0.222 157 L C 2.463 179.485 176.870 0.255 0.000 1.096 157 L CA 0.943 55.969 54.840 0.310 0.000 0.857 157 L CB 0.060 42.243 42.059 0.205 0.000 1.026 157 L HN 0.197 nan 8.230 nan 0.000 0.469 158 Q N 0.149 120.066 119.800 0.196 0.000 2.135 158 Q HA -0.238 4.099 4.340 -0.005 0.000 0.204 158 Q C 2.109 178.209 176.000 0.166 0.000 0.981 158 Q CA 1.862 57.749 55.803 0.139 0.000 0.856 158 Q CB -0.044 28.750 28.738 0.093 0.000 0.902 158 Q HN 0.412 nan 8.270 nan 0.000 0.425 159 K N -1.313 119.247 120.400 0.268 0.000 2.211 159 K HA -0.059 4.258 4.320 -0.005 0.000 0.203 159 K C 1.801 178.579 176.600 0.296 0.000 1.050 159 K CA 1.017 57.484 56.287 0.301 0.000 0.945 159 K CB 0.094 32.840 32.500 0.410 0.000 0.732 159 K HN 0.057 nan 8.250 nan 0.000 0.451 160 V N 0.156 120.206 119.914 0.227 0.000 2.323 160 V HA -0.204 3.913 4.120 -0.005 0.000 0.244 160 V C 2.058 178.060 176.094 -0.154 0.000 1.041 160 V CA 1.373 63.652 62.300 -0.035 0.000 1.025 160 V CB -0.155 31.693 31.823 0.041 0.000 0.656 160 V HN 0.068 nan 8.190 nan 0.000 0.451 161 V N 0.290 120.188 119.914 -0.028 0.000 2.392 161 V HA -0.274 3.843 4.120 -0.005 0.000 0.249 161 V C 2.132 178.168 176.094 -0.096 0.000 1.059 161 V CA 2.193 64.456 62.300 -0.063 0.000 1.051 161 V CB -0.660 31.160 31.823 -0.006 0.000 0.658 161 V HN 0.565 nan 8.190 nan 0.000 0.455 162 D N -0.906 119.471 120.400 -0.038 0.000 2.317 162 D HA -0.050 4.586 4.640 -0.005 0.000 0.211 162 D C 1.799 178.065 176.300 -0.057 0.000 0.966 162 D CA 0.757 54.740 54.000 -0.027 0.000 0.876 162 D CB 0.395 41.210 40.800 0.026 0.000 0.927 162 D HN 0.367 nan 8.370 nan 0.000 0.519 163 V N 0.379 120.226 119.914 -0.111 0.000 3.650 163 V HA 0.046 4.162 4.120 -0.005 0.000 0.271 163 V C 1.999 177.948 176.094 -0.242 0.000 1.281 163 V CA 0.249 62.461 62.300 -0.147 0.000 1.120 163 V CB -0.085 31.646 31.823 -0.154 0.000 0.856 163 V HN 0.115 nan 8.190 nan 0.000 0.443 164 L N -0.194 120.840 121.223 -0.314 0.000 2.081 164 L HA -0.203 4.134 4.340 -0.005 0.000 0.212 164 L C 2.259 178.991 176.870 -0.229 0.000 1.080 164 L CA 1.925 56.541 54.840 -0.373 0.000 0.754 164 L CB -0.759 41.044 42.059 -0.425 0.000 0.893 164 L HN 0.334 nan 8.230 nan 0.000 0.433 165 D N -0.241 120.064 120.400 -0.159 0.000 2.190 165 D HA -0.172 4.464 4.640 -0.005 0.000 0.200 165 D C 2.268 178.511 176.300 -0.095 0.000 0.992 165 D CA 1.615 55.551 54.000 -0.106 0.000 0.854 165 D CB 0.052 40.807 40.800 -0.076 0.000 0.936 165 D HN 0.355 nan 8.370 nan 0.000 0.462 166 S N -0.426 115.209 115.700 -0.108 0.000 2.575 166 S HA 0.021 4.488 4.470 -0.005 0.000 0.215 166 S C 1.117 175.660 174.600 -0.096 0.000 0.966 166 S CA -0.367 57.781 58.200 -0.087 0.000 0.911 166 S CB -0.380 62.775 63.200 -0.074 0.000 0.780 166 S HN 0.378 nan 8.310 nan 0.000 0.514 167 I N -2.281 118.212 120.570 -0.129 0.000 2.979 167 I HA 0.517 4.684 4.170 -0.005 0.000 0.337 167 I C 0.850 176.906 176.117 -0.103 0.000 1.453 167 I CA -0.745 60.484 61.300 -0.117 0.000 0.891 167 I CB 0.524 38.429 38.000 -0.157 0.000 1.887 167 I HN -0.067 nan 8.210 nan 0.000 0.546 168 K N 1.516 121.868 120.400 -0.081 0.000 2.147 168 K HA -0.036 4.281 4.320 -0.005 0.000 0.205 168 K C 0.641 177.223 176.600 -0.031 0.000 1.049 168 K CA 1.856 58.107 56.287 -0.060 0.000 0.936 168 K CB 0.146 32.619 32.500 -0.045 0.000 0.722 168 K HN 0.729 nan 8.250 nan 0.000 0.446 169 T N -1.794 112.746 114.554 -0.022 0.000 2.926 169 T HA 0.249 4.596 4.350 -0.005 0.000 0.289 169 T C -0.706 173.995 174.700 0.002 0.000 1.054 169 T CA -1.114 60.986 62.100 0.000 0.000 1.015 169 T CB 1.905 70.774 68.868 0.002 0.000 1.167 169 T HN 0.025 nan 8.240 nan 0.000 0.526 170 K N 0.012 120.423 120.400 0.017 0.000 2.484 170 K HA 0.342 4.659 4.320 -0.005 0.000 0.280 170 K C 1.364 177.960 176.600 -0.008 0.000 1.013 170 K CA 1.190 57.483 56.287 0.009 0.000 1.029 170 K CB -0.549 31.965 32.500 0.023 0.000 0.902 170 K HN 1.107 nan 8.250 nan 0.000 0.481 171 G N 3.238 112.026 108.800 -0.020 0.000 2.234 171 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.235 171 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.235 171 G C -0.311 174.573 174.900 -0.028 0.000 0.997 171 G CA -0.078 45.008 45.100 -0.023 0.000 0.623 171 G HN 0.592 nan 8.290 nan 0.000 0.514 172 K N 1.376 121.757 120.400 -0.032 0.000 2.298 172 K HA 0.529 4.846 4.320 -0.005 0.000 0.280 172 K C 0.330 176.899 176.600 -0.052 0.000 1.032 172 K CA 0.647 56.910 56.287 -0.040 0.000 0.958 172 K CB 1.458 33.932 32.500 -0.044 0.000 0.978 172 K HN 0.646 nan 8.250 nan 0.000 0.472 173 S N 0.025 115.694 115.700 -0.052 0.000 2.595 173 S HA 0.815 5.282 4.470 -0.005 0.000 0.281 173 S C -1.295 173.270 174.600 -0.057 0.000 1.117 173 S CA -0.991 57.172 58.200 -0.061 0.000 0.873 173 S CB 2.203 65.372 63.200 -0.051 0.000 1.108 173 S HN 0.656 nan 8.310 nan 0.000 0.477 174 A N 1.183 123.966 122.820 -0.062 0.000 2.486 174 A HA 0.666 4.983 4.320 -0.005 0.000 0.300 174 A C -1.181 176.410 177.584 0.011 0.000 1.048 174 A CA -0.803 51.215 52.037 -0.032 0.000 0.696 174 A CB 0.904 19.878 19.000 -0.045 0.000 1.278 174 A HN 0.809 nan 8.150 nan 0.000 0.405 175 D N 0.600 121.018 120.400 0.030 0.000 2.525 175 D HA 0.180 4.817 4.640 -0.005 0.000 0.235 175 D C -0.983 175.407 176.300 0.149 0.000 1.137 175 D CA 1.527 55.557 54.000 0.050 0.000 0.868 175 D CB 0.354 41.167 40.800 0.023 0.000 1.180 175 D HN 0.357 nan 8.370 nan 0.000 0.465 176 F N 2.068 121.963 119.950 -0.090 0.000 2.708 176 F HA 0.094 4.625 4.527 0.006 0.000 0.344 176 F C -0.148 175.608 175.800 -0.073 0.000 1.447 176 F CA -0.571 57.374 58.000 -0.092 0.000 1.140 176 F CB 0.355 39.264 39.000 -0.152 0.000 1.657 176 F HN 0.089 nan 8.300 nan 0.000 0.598 177 T N -1.403 113.017 114.554 -0.224 0.000 2.902 177 T HA 0.352 4.698 4.350 -0.005 0.000 0.280 177 T C 0.395 174.960 174.700 -0.226 0.000 0.992 177 T CA -0.343 61.645 62.100 -0.186 0.000 1.015 177 T CB 1.215 70.026 68.868 -0.094 0.000 1.044 177 T HN 0.450 nan 8.240 nan 0.000 0.520 178 N N -1.016 117.605 118.700 -0.132 0.000 2.735 178 N HA -0.180 4.557 4.740 -0.005 0.000 0.248 178 N C -1.034 174.431 175.510 -0.074 0.000 1.083 178 N CA 0.460 53.461 53.050 -0.081 0.000 0.703 178 N CB -1.673 36.771 38.487 -0.071 0.000 1.005 178 N HN 0.642 nan 8.380 nan 0.000 0.550 179 F N 1.276 121.083 119.950 -0.239 0.000 2.394 179 F HA 0.405 4.933 4.527 0.003 0.000 0.340 179 F C 0.150 176.002 175.800 0.088 0.000 1.105 179 F CA -1.098 56.818 58.000 -0.140 0.000 1.124 179 F CB 0.937 39.810 39.000 -0.212 0.000 1.145 179 F HN -0.036 nan 8.300 nan 0.000 0.505 180 D N 8.038 128.016 120.400 -0.704 0.000 2.427 180 D HA 0.311 4.947 4.640 -0.005 0.000 0.226 180 D C -1.873 174.124 176.300 -0.506 0.000 1.076 180 D CA -2.514 51.253 54.000 -0.388 0.000 0.849 180 D CB 1.797 42.447 40.800 -0.249 0.000 1.052 180 D HN 0.269 nan 8.370 nan 0.000 0.515 181 P HA -0.054 nan 4.420 nan 0.000 0.230 181 P C 1.057 178.405 177.300 0.082 0.000 1.158 181 P CA 0.445 63.593 63.100 0.081 0.000 0.769 181 P CB 0.355 32.091 31.700 0.060 0.000 0.807 182 R N -0.284 120.263 120.500 0.078 0.000 2.193 182 R HA -0.010 4.327 4.340 -0.005 0.000 0.229 182 R C 2.378 178.687 176.300 0.014 0.000 1.110 182 R CA 1.245 57.393 56.100 0.080 0.000 0.988 182 R CB -0.994 29.335 30.300 0.048 0.000 0.871 182 R HN 0.243 nan 8.270 nan 0.000 0.458 183 G N 0.253 109.027 108.800 -0.043 0.000 2.848 183 G HA2 -0.090 3.866 3.960 -0.005 0.000 0.208 183 G HA3 -0.090 3.866 3.960 -0.005 0.000 0.208 183 G C 1.167 176.098 174.900 0.052 0.000 1.152 183 G CA 0.064 45.155 45.100 -0.015 0.000 0.789 183 G HN 0.174 nan 8.290 nan 0.000 0.531 184 L N -0.043 121.220 121.223 0.066 0.000 2.585 184 L HA 0.369 4.706 4.340 -0.005 0.000 0.226 184 L C 0.746 177.647 176.870 0.051 0.000 1.113 184 L CA -0.212 54.678 54.840 0.083 0.000 0.876 184 L CB 0.029 42.115 42.059 0.045 0.000 1.072 184 L HN 0.073 nan 8.230 nan 0.000 0.468 185 L N 0.911 122.155 121.223 0.035 0.000 2.439 185 L HA 0.326 4.663 4.340 -0.005 0.000 0.261 185 L C -1.839 175.036 176.870 0.008 0.000 1.153 185 L CA -1.755 53.092 54.840 0.012 0.000 0.808 185 L CB 0.323 42.375 42.059 -0.012 0.000 1.126 185 L HN -0.136 nan 8.230 nan 0.000 0.460 186 P HA 0.102 nan 4.420 nan 0.000 0.282 186 P C 0.152 177.440 177.300 -0.020 0.000 1.287 186 P CA -0.526 62.571 63.100 -0.005 0.000 0.792 186 P CB 0.930 32.624 31.700 -0.010 0.000 1.163 187 E N -0.152 120.035 120.200 -0.023 0.000 2.047 187 E HA -0.084 4.263 4.350 -0.005 0.000 0.191 187 E C 0.565 177.139 176.600 -0.044 0.000 0.987 187 E CA 0.771 57.153 56.400 -0.030 0.000 0.799 187 E CB -0.078 29.606 29.700 -0.027 0.000 0.752 187 E HN 0.363 nan 8.360 nan 0.000 0.449 188 S N -0.571 115.094 115.700 -0.059 0.000 2.610 188 S HA 0.269 4.735 4.470 -0.005 0.000 0.273 188 S C 0.405 174.964 174.600 -0.069 0.000 1.274 188 S CA -0.640 57.514 58.200 -0.077 0.000 1.023 188 S CB 0.961 64.086 63.200 -0.124 0.000 0.962 188 S HN 0.312 nan 8.310 nan 0.000 0.523 189 L N 2.691 123.883 121.223 -0.052 0.000 2.965 189 L HA 0.317 4.654 4.340 -0.005 0.000 0.254 189 L C -0.242 176.659 176.870 0.052 0.000 1.220 189 L CA -0.322 54.513 54.840 -0.008 0.000 1.023 189 L CB 0.043 42.096 42.059 -0.011 0.000 1.355 189 L HN 0.548 nan 8.230 nan 0.000 0.545 190 D N 1.167 121.518 120.400 -0.083 0.000 2.423 190 D HA 0.219 4.856 4.640 -0.005 0.000 0.238 190 D C -0.404 175.834 176.300 -0.104 0.000 1.142 190 D CA 0.761 54.658 54.000 -0.173 0.000 0.884 190 D CB 0.816 41.273 40.800 -0.572 0.000 1.199 190 D HN 0.133 nan 8.370 nan 0.000 0.438 191 Y N -2.113 118.135 120.300 -0.087 0.000 2.705 191 Y HA 0.605 5.152 4.550 -0.005 0.000 0.332 191 Y C -1.370 174.510 175.900 -0.032 0.000 1.221 191 Y CA -1.462 56.591 58.100 -0.078 0.000 1.059 191 Y CB 1.092 39.556 38.460 0.006 0.000 1.298 191 Y HN 0.245 nan 8.280 nan 0.000 0.459 192 W N 0.577 122.131 121.300 0.423 0.000 2.639 192 W HA 0.632 5.288 4.660 -0.006 0.000 0.347 192 W C -0.758 176.007 176.519 0.409 0.000 1.067 192 W CA -0.764 56.772 57.345 0.318 0.000 1.218 192 W CB 2.295 31.907 29.460 0.253 0.000 1.393 192 W HN 0.695 nan 8.180 nan 0.000 0.557 193 T N 2.103 117.007 114.554 0.584 0.000 2.909 193 T HA 0.669 5.016 4.350 -0.005 0.000 0.299 193 T C -1.739 173.226 174.700 0.442 0.000 1.073 193 T CA -0.229 62.135 62.100 0.440 0.000 0.999 193 T CB 1.413 70.488 68.868 0.346 0.000 1.098 193 T HN 0.324 nan 8.240 nan 0.000 0.477 194 Y N 1.583 122.021 120.300 0.231 0.000 2.604 194 Y HA 0.746 5.292 4.550 -0.006 0.000 0.331 194 Y C -3.299 172.738 175.900 0.227 0.000 1.158 194 Y CA -2.686 55.529 58.100 0.192 0.000 1.056 194 Y CB 0.477 39.032 38.460 0.158 0.000 1.330 194 Y HN 0.394 nan 8.280 nan 0.000 0.457 195 P HA 0.544 nan 4.420 nan 0.000 0.286 195 P C -0.340 177.021 177.300 0.103 0.000 1.269 195 P CA 0.367 63.491 63.100 0.040 0.000 0.787 195 P CB 1.843 33.600 31.700 0.095 0.000 0.920 196 G N 1.349 110.208 108.800 0.098 0.000 2.896 196 G HA2 0.631 4.588 3.960 -0.005 0.000 0.247 196 G HA3 0.631 4.588 3.960 -0.005 0.000 0.247 196 G C -1.022 174.032 174.900 0.256 0.000 1.187 196 G CA -0.342 44.938 45.100 0.300 0.000 0.837 196 G HN 0.634 nan 8.290 nan 0.000 0.559 197 S N -1.423 114.504 115.700 0.377 0.000 2.704 197 S HA 0.757 5.223 4.470 -0.005 0.000 0.296 197 S C -0.443 174.361 174.600 0.339 0.000 1.138 197 S CA -0.731 57.616 58.200 0.244 0.000 0.875 197 S CB 1.157 64.465 63.200 0.179 0.000 1.151 197 S HN 0.605 nan 8.310 nan 0.000 0.500 198 L N 1.240 122.563 121.223 0.166 0.000 2.473 198 L HA 0.303 4.640 4.340 -0.005 0.000 0.268 198 L C 1.752 178.745 176.870 0.205 0.000 1.215 198 L CA 0.061 55.016 54.840 0.192 0.000 0.823 198 L CB 0.642 42.744 42.059 0.071 0.000 1.099 198 L HN 1.085 nan 8.230 nan 0.000 0.483 199 T N -4.078 110.644 114.554 0.280 0.000 3.069 199 T HA 0.105 4.452 4.350 -0.005 0.000 0.252 199 T C 0.443 175.239 174.700 0.159 0.000 1.053 199 T CA 0.084 62.340 62.100 0.261 0.000 0.964 199 T CB -0.266 68.800 68.868 0.329 0.000 1.005 199 T HN 0.706 nan 8.240 nan 0.000 0.532 200 T N -0.392 114.099 114.554 -0.105 0.000 2.907 200 T HA 0.641 4.988 4.350 -0.005 0.000 0.292 200 T C -3.373 170.720 174.700 -1.011 0.000 1.043 200 T CA -2.512 59.173 62.100 -0.693 0.000 1.003 200 T CB 1.644 70.184 68.868 -0.548 0.000 1.084 200 T HN -0.224 nan 8.240 nan 0.000 0.483 201 P HA 0.118 nan 4.420 nan 0.000 0.264 201 P C -1.664 174.975 177.300 -1.101 0.000 1.183 201 P CA -0.940 61.059 63.100 -1.836 0.000 0.763 201 P CB 0.041 29.987 31.700 -2.923 0.000 0.807 202 P HA 0.116 nan 4.420 nan 0.000 0.253 202 P C 0.149 177.167 177.300 -0.470 0.000 1.260 202 P CA 0.180 62.827 63.100 -0.756 0.000 0.800 202 P CB 0.076 31.630 31.700 -0.245 0.000 1.162 203 L N -2.690 118.291 121.223 -0.404 0.000 3.898 203 L HA -0.185 4.152 4.340 -0.005 0.000 0.407 203 L C 0.194 177.023 176.870 -0.069 0.000 1.207 203 L CA 0.012 54.734 54.840 -0.196 0.000 0.931 203 L CB -2.322 39.639 42.059 -0.164 0.000 2.014 203 L HN 0.064 nan 8.230 nan 0.000 0.858 204 L N 0.769 121.949 121.223 -0.073 0.000 2.453 204 L HA 0.060 4.397 4.340 -0.005 0.000 0.272 204 L C 1.412 178.280 176.870 -0.003 0.000 1.182 204 L CA 0.158 54.976 54.840 -0.037 0.000 0.858 204 L CB 0.356 42.377 42.059 -0.064 0.000 1.120 204 L HN 0.170 nan 8.230 nan 0.000 0.474 205 E N 1.985 122.190 120.200 0.008 0.000 2.888 205 E HA 0.007 4.353 4.350 -0.005 0.000 0.271 205 E C 0.167 176.773 176.600 0.008 0.000 1.527 205 E CA -0.169 56.250 56.400 0.031 0.000 1.700 205 E CB -0.150 29.577 29.700 0.045 0.000 1.410 205 E HN 0.620 nan 8.360 nan 0.000 0.445 206 C N 0.081 119.370 119.300 -0.017 0.000 3.243 206 C HA 0.204 4.661 4.460 -0.005 0.000 0.286 206 C C 0.668 175.635 174.990 -0.039 0.000 1.373 206 C CA -0.532 58.462 59.018 -0.039 0.000 1.749 206 C CB -0.385 27.303 27.740 -0.087 0.000 2.313 206 C HN 0.148 nan 8.230 nan 0.000 0.644 207 V N 1.544 121.415 119.914 -0.072 0.000 2.435 207 V HA 0.384 4.500 4.120 -0.005 0.000 0.290 207 V C 0.122 176.080 176.094 -0.227 0.000 1.030 207 V CA 0.273 62.447 62.300 -0.209 0.000 0.881 207 V CB 1.623 33.194 31.823 -0.420 0.000 0.983 207 V HN 0.305 nan 8.190 nan 0.000 0.445 208 T N 4.558 118.952 114.554 -0.266 0.000 2.743 208 T HA 0.340 4.687 4.350 -0.005 0.000 0.292 208 T C -0.575 173.897 174.700 -0.379 0.000 0.972 208 T CA -0.070 61.884 62.100 -0.244 0.000 0.967 208 T CB 0.253 68.993 68.868 -0.213 0.000 0.926 208 T HN 0.579 nan 8.240 nan 0.000 0.459 209 W N 3.471 124.557 121.300 -0.357 0.000 2.316 209 W HA 0.596 5.250 4.660 -0.009 0.000 0.321 209 W C -0.085 176.307 176.519 -0.211 0.000 1.203 209 W CA -0.714 56.433 57.345 -0.331 0.000 1.214 209 W CB 0.658 29.766 29.460 -0.586 0.000 1.169 209 W HN 0.451 nan 8.180 nan 0.000 0.561 210 I N 4.320 124.942 120.570 0.087 0.000 2.476 210 I HA 0.186 4.353 4.170 -0.005 0.000 0.281 210 I C -0.870 175.320 176.117 0.123 0.000 1.040 210 I CA -0.783 60.531 61.300 0.024 0.000 1.094 210 I CB 0.992 38.835 38.000 -0.262 0.000 1.219 210 I HN -0.085 nan 8.210 nan 0.000 0.450 211 V N 7.005 127.060 119.914 0.234 0.000 2.347 211 V HA 0.364 4.481 4.120 -0.005 0.000 0.280 211 V C 0.337 176.572 176.094 0.234 0.000 1.021 211 V CA -0.580 61.812 62.300 0.154 0.000 0.847 211 V CB 1.460 33.342 31.823 0.098 0.000 0.990 211 V HN 0.487 nan 8.190 nan 0.000 0.444 212 L N 4.512 125.784 121.223 0.082 0.000 2.367 212 L HA 0.282 4.619 4.340 -0.005 0.000 0.275 212 L C 1.662 178.599 176.870 0.112 0.000 1.129 212 L CA -0.068 54.811 54.840 0.065 0.000 0.839 212 L CB 0.631 42.692 42.059 0.004 0.000 1.133 212 L HN 0.697 nan 8.230 nan 0.000 0.453 213 K N 2.474 122.807 120.400 -0.113 0.000 2.097 213 K HA -0.106 4.211 4.320 -0.005 0.000 0.205 213 K C 0.703 177.315 176.600 0.020 0.000 1.050 213 K CA 1.042 57.223 56.287 -0.177 0.000 0.938 213 K CB 0.241 32.256 32.500 -0.808 0.000 0.718 213 K HN 0.609 nan 8.250 nan 0.000 0.442 214 E N 2.098 122.272 120.200 -0.043 0.000 2.194 214 E HA 0.147 4.494 4.350 -0.005 0.000 0.284 214 E C -2.369 174.253 176.600 0.036 0.000 1.035 214 E CA -2.799 53.596 56.400 -0.009 0.000 0.836 214 E CB 0.978 30.643 29.700 -0.058 0.000 1.070 214 E HN 0.111 nan 8.360 nan 0.000 0.401 215 P HA 0.095 nan 4.420 nan 0.000 0.272 215 P C -0.278 177.042 177.300 0.034 0.000 1.240 215 P CA -0.072 63.034 63.100 0.009 0.000 0.791 215 P CB 0.503 32.136 31.700 -0.111 0.000 0.978 216 I N -2.612 117.990 120.570 0.054 0.000 2.676 216 I HA 0.561 4.728 4.170 -0.005 0.000 0.309 216 I C -0.220 175.939 176.117 0.071 0.000 0.990 216 I CA -0.707 60.630 61.300 0.062 0.000 1.168 216 I CB 1.555 39.602 38.000 0.078 0.000 1.343 216 I HN 0.049 nan 8.210 nan 0.000 0.482 217 S N 3.108 118.843 115.700 0.059 0.000 2.525 217 S HA 0.723 5.190 4.470 -0.005 0.000 0.290 217 S C -0.192 174.432 174.600 0.039 0.000 1.152 217 S CA -0.717 57.514 58.200 0.053 0.000 1.072 217 S CB 1.813 65.037 63.200 0.040 0.000 1.027 217 S HN 0.655 nan 8.310 nan 0.000 0.500 218 V N 0.015 119.939 119.914 0.017 0.000 3.046 218 V HA 0.877 4.993 4.120 -0.005 0.000 0.316 218 V C 0.187 176.254 176.094 -0.044 0.000 1.104 218 V CA -1.138 61.146 62.300 -0.026 0.000 1.006 218 V CB 1.478 33.247 31.823 -0.091 0.000 1.058 218 V HN 0.889 nan 8.190 nan 0.000 0.440 219 S N 0.611 116.273 115.700 -0.063 0.000 2.645 219 S HA 0.286 4.753 4.470 -0.005 0.000 0.266 219 S C 1.325 175.870 174.600 -0.092 0.000 1.258 219 S CA 0.414 58.578 58.200 -0.059 0.000 0.990 219 S CB 1.235 64.408 63.200 -0.046 0.000 0.967 219 S HN 1.292 nan 8.310 nan 0.000 0.556 220 S N 0.286 115.947 115.700 -0.066 0.000 2.399 220 S HA -0.108 4.359 4.470 -0.005 0.000 0.231 220 S C 1.566 176.109 174.600 -0.095 0.000 1.022 220 S CA 1.485 59.642 58.200 -0.073 0.000 0.983 220 S CB -0.786 62.390 63.200 -0.041 0.000 0.803 220 S HN 0.772 nan 8.310 nan 0.000 0.480 221 E N 1.111 121.261 120.200 -0.083 0.000 2.106 221 E HA -0.084 4.262 4.350 -0.005 0.000 0.192 221 E C 2.327 178.848 176.600 -0.131 0.000 0.984 221 E CA 1.187 57.537 56.400 -0.083 0.000 0.806 221 E CB -0.207 29.458 29.700 -0.058 0.000 0.750 221 E HN 0.610 nan 8.360 nan 0.000 0.458 222 Q N -0.205 119.497 119.800 -0.164 0.000 2.046 222 Q HA -0.110 4.227 4.340 -0.005 0.000 0.200 222 Q C 2.211 177.922 176.000 -0.481 0.000 0.975 222 Q CA 1.658 57.311 55.803 -0.250 0.000 0.836 222 Q CB 0.011 28.613 28.738 -0.227 0.000 0.896 222 Q HN 0.217 nan 8.270 nan 0.000 0.428 223 V N 0.751 120.356 119.914 -0.516 0.000 2.515 223 V HA -0.230 3.886 4.120 -0.005 0.000 0.250 223 V C 2.177 178.025 176.094 -0.410 0.000 1.058 223 V CA 1.259 63.130 62.300 -0.715 0.000 1.064 223 V CB -0.689 30.890 31.823 -0.406 0.000 0.675 223 V HN 0.308 nan 8.190 nan 0.000 0.461 224 L N -0.279 120.810 121.223 -0.223 0.000 2.081 224 L HA -0.219 4.117 4.340 -0.005 0.000 0.212 224 L C 2.670 179.487 176.870 -0.088 0.000 1.080 224 L CA 1.798 56.572 54.840 -0.109 0.000 0.754 224 L CB -0.489 41.529 42.059 -0.070 0.000 0.893 224 L HN 0.292 nan 8.230 nan 0.000 0.433 225 K N -1.137 119.192 120.400 -0.118 0.000 2.288 225 K HA -0.104 4.212 4.320 -0.005 0.000 0.201 225 K C 1.943 178.530 176.600 -0.023 0.000 1.048 225 K CA 0.810 57.058 56.287 -0.066 0.000 0.956 225 K CB -0.028 32.428 32.500 -0.073 0.000 0.746 225 K HN 0.122 nan 8.250 nan 0.000 0.461 226 F N 1.405 121.119 119.950 -0.394 0.000 2.234 226 F HA -0.051 4.479 4.527 0.006 0.000 0.299 226 F C 1.805 177.423 175.800 -0.304 0.000 1.087 226 F CA 0.981 58.602 58.000 -0.633 0.000 1.340 226 F CB -0.425 37.770 39.000 -1.343 0.000 1.031 226 F HN -0.073 nan 8.300 nan 0.000 0.500 227 R N 0.226 120.776 120.500 0.084 0.000 2.323 227 R HA -0.031 4.306 4.340 -0.005 0.000 0.198 227 R C 1.373 177.756 176.300 0.139 0.000 0.988 227 R CA 0.409 56.661 56.100 0.252 0.000 1.041 227 R CB -0.192 30.227 30.300 0.199 0.000 0.926 227 R HN 0.256 nan 8.270 nan 0.000 0.476 228 K N 0.260 120.698 120.400 0.064 0.000 2.374 228 K HA 0.151 4.468 4.320 -0.005 0.000 0.196 228 K C 0.410 177.019 176.600 0.016 0.000 1.023 228 K CA -0.006 56.298 56.287 0.029 0.000 1.103 228 K CB 0.414 32.912 32.500 -0.003 0.000 0.848 228 K HN 0.069 nan 8.250 nan 0.000 0.528 229 L N 1.025 122.270 121.223 0.037 0.000 2.475 229 L HA 0.069 4.406 4.340 -0.005 0.000 0.250 229 L C 0.131 176.997 176.870 -0.007 0.000 1.224 229 L CA -0.064 54.785 54.840 0.015 0.000 0.821 229 L CB 0.409 42.517 42.059 0.082 0.000 1.141 229 L HN 0.136 nan 8.230 nan 0.000 0.494 230 N N -0.913 117.776 118.700 -0.018 0.000 2.238 230 N HA 0.259 4.996 4.740 -0.005 0.000 0.302 230 N C -0.161 175.360 175.510 0.018 0.000 1.072 230 N CA -0.676 52.367 53.050 -0.011 0.000 0.792 230 N CB 1.767 40.272 38.487 0.031 0.000 1.425 230 N HN 0.336 nan 8.380 nan 0.000 0.478 231 F N 0.540 120.528 119.950 0.062 0.000 2.293 231 F HA -0.012 4.490 4.527 -0.042 0.000 0.297 231 F C 1.659 177.468 175.800 0.015 0.000 1.089 231 F CA 0.263 58.288 58.000 0.042 0.000 1.377 231 F CB -0.210 38.819 39.000 0.050 0.000 1.051 231 F HN 0.491 nan 8.300 nan 0.000 0.511 232 N N 0.555 119.381 118.700 0.211 0.000 2.347 232 N HA 0.214 4.951 4.740 -0.005 0.000 0.253 232 N C 0.482 176.032 175.510 0.066 0.000 1.274 232 N CA 0.218 53.335 53.050 0.112 0.000 0.941 232 N CB 0.562 39.104 38.487 0.091 0.000 1.200 232 N HN 0.086 nan 8.380 nan 0.000 0.514 233 G N -1.067 107.756 108.800 0.039 0.000 2.502 233 G HA2 0.164 4.121 3.960 -0.005 0.000 0.305 233 G HA3 0.164 4.121 3.960 -0.005 0.000 0.305 233 G C -0.522 174.388 174.900 0.018 0.000 1.190 233 G CA -0.595 44.518 45.100 0.022 0.000 0.933 233 G HN 0.736 nan 8.290 nan 0.000 0.503 234 E N -0.670 119.535 120.200 0.009 0.000 2.452 234 E HA 0.309 4.656 4.350 -0.005 0.000 0.261 234 E C 1.297 177.901 176.600 0.007 0.000 0.987 234 E CA 0.923 57.326 56.400 0.006 0.000 0.926 234 E CB 0.058 29.758 29.700 -0.001 0.000 0.934 234 E HN 1.130 nan 8.360 nan 0.000 0.452 235 G N 3.364 112.169 108.800 0.008 0.000 2.143 235 G HA2 -0.289 3.667 3.960 -0.005 0.000 0.248 235 G HA3 -0.289 3.667 3.960 -0.005 0.000 0.248 235 G C -0.270 174.636 174.900 0.010 0.000 0.991 235 G CA 0.604 45.708 45.100 0.007 0.000 0.689 235 G HN 0.589 nan 8.290 nan 0.000 0.522 236 E N 0.294 120.503 120.200 0.016 0.000 2.299 236 E HA 0.531 4.878 4.350 -0.005 0.000 0.265 236 E C -2.520 174.096 176.600 0.027 0.000 0.911 236 E CA -2.372 54.039 56.400 0.019 0.000 0.789 236 E CB 1.611 31.323 29.700 0.021 0.000 1.246 236 E HN 0.087 nan 8.360 nan 0.000 0.427 237 P HA -0.079 nan 4.420 nan 0.000 0.264 237 P C -0.695 176.635 177.300 0.049 0.000 1.183 237 P CA 0.308 63.428 63.100 0.034 0.000 0.763 237 P CB 0.400 32.119 31.700 0.031 0.000 0.807 238 E N 2.296 122.526 120.200 0.051 0.000 2.299 238 E HA 0.056 4.403 4.350 -0.005 0.000 0.272 238 E C -0.693 175.959 176.600 0.088 0.000 1.043 238 E CA -0.127 56.310 56.400 0.063 0.000 0.895 238 E CB 0.272 30.001 29.700 0.048 0.000 1.011 238 E HN 0.332 nan 8.360 nan 0.000 0.432 239 E N 4.339 124.615 120.200 0.126 0.000 2.220 239 E HA 0.244 4.591 4.350 -0.005 0.000 0.256 239 E C -0.747 175.960 176.600 0.178 0.000 0.881 239 E CA -0.400 56.112 56.400 0.188 0.000 0.766 239 E CB 1.323 31.182 29.700 0.266 0.000 1.187 239 E HN 0.472 nan 8.360 nan 0.000 0.419 240 L N 2.691 123.981 121.223 0.112 0.000 2.485 240 L HA 0.136 4.473 4.340 -0.005 0.000 0.275 240 L C 0.551 177.304 176.870 -0.195 0.000 1.207 240 L CA 0.271 55.122 54.840 0.018 0.000 0.855 240 L CB 0.301 42.397 42.059 0.061 0.000 1.114 240 L HN 0.540 nan 8.230 nan 0.000 0.485 241 M N 5.581 124.944 119.600 -0.395 0.000 2.497 241 M HA 0.372 4.848 4.480 -0.005 0.000 0.336 241 M C -0.845 175.230 176.300 -0.375 0.000 1.378 241 M CA -0.407 54.252 55.300 -1.068 0.000 1.375 241 M CB 0.009 32.218 32.600 -0.651 0.000 1.337 241 M HN 0.453 nan 8.290 nan 0.000 0.461 242 V N 0.866 120.569 119.914 -0.351 0.000 3.114 242 V HA 0.578 4.694 4.120 -0.005 0.000 0.308 242 V C -0.384 175.674 176.094 -0.059 0.000 1.168 242 V CA -0.938 61.316 62.300 -0.077 0.000 1.015 242 V CB 1.934 33.845 31.823 0.147 0.000 1.050 242 V HN 0.764 nan 8.190 nan 0.000 0.433 243 D N 2.132 122.527 120.400 -0.009 0.000 2.699 243 D HA -0.150 4.487 4.640 -0.005 0.000 0.239 243 D C 0.131 176.209 176.300 -0.370 0.000 1.136 243 D CA 1.332 55.359 54.000 0.044 0.000 0.668 243 D CB -0.859 39.953 40.800 0.019 0.000 1.060 243 D HN 1.053 nan 8.370 nan 0.000 0.429 244 N N 0.367 118.796 118.700 -0.451 0.000 2.994 244 N HA 0.085 4.822 4.740 -0.005 0.000 0.306 244 N C 0.029 175.231 175.510 -0.514 0.000 1.348 244 N CA -0.574 51.822 53.050 -1.090 0.000 1.109 244 N CB -0.352 37.665 38.487 -0.785 0.000 1.415 244 N HN 0.401 nan 8.380 nan 0.000 0.529 245 W N -0.615 120.553 121.300 -0.221 0.000 2.719 245 W HA 0.566 5.223 4.660 -0.006 0.000 0.352 245 W C -0.352 176.309 176.519 0.236 0.000 1.085 245 W CA -1.136 56.273 57.345 0.106 0.000 1.187 245 W CB 0.693 30.204 29.460 0.086 0.000 1.417 245 W HN -0.116 nan 8.180 nan 0.000 0.557 246 R N 2.978 123.744 120.500 0.444 0.000 2.346 246 R HA 0.398 4.735 4.340 -0.005 0.000 0.311 246 R C -2.230 174.242 176.300 0.287 0.000 0.983 246 R CA -1.661 54.581 56.100 0.236 0.000 0.880 246 R CB 1.307 31.765 30.300 0.263 0.000 1.100 246 R HN 0.091 nan 8.270 nan 0.000 0.453 247 P HA 0.023 nan 4.420 nan 0.000 0.269 247 P C -0.926 176.427 177.300 0.089 0.000 1.215 247 P CA -0.183 63.053 63.100 0.226 0.000 0.780 247 P CB 0.629 32.389 31.700 0.100 0.000 0.898 248 A N 2.839 125.694 122.820 0.059 0.000 2.498 248 A HA 0.150 4.467 4.320 -0.005 0.000 0.239 248 A C 0.444 178.009 177.584 -0.032 0.000 1.068 248 A CA 0.101 52.120 52.037 -0.030 0.000 0.766 248 A CB -0.316 18.650 19.000 -0.056 0.000 1.003 248 A HN 0.468 nan 8.150 nan 0.000 0.497 249 Q N 0.816 120.587 119.800 -0.048 0.000 2.240 249 Q HA 0.470 4.807 4.340 -0.005 0.000 0.260 249 Q C -2.535 173.441 176.000 -0.040 0.000 1.018 249 Q CA -2.057 53.728 55.803 -0.031 0.000 0.898 249 Q CB 0.097 28.833 28.738 -0.003 0.000 1.301 249 Q HN 0.477 nan 8.270 nan 0.000 0.469 250 P HA 0.000 nan 4.420 nan 0.000 0.267 250 P C 0.527 177.812 177.300 -0.025 0.000 1.205 250 P CA -0.134 62.950 63.100 -0.027 0.000 0.765 250 P CB 0.460 32.151 31.700 -0.015 0.000 0.828 251 L N 3.878 125.075 121.223 -0.043 0.000 2.141 251 L HA -0.116 4.220 4.340 -0.005 0.000 0.209 251 L C 1.188 178.058 176.870 -0.001 0.000 1.094 251 L CA 1.580 56.394 54.840 -0.044 0.000 0.763 251 L CB -0.945 41.072 42.059 -0.070 0.000 0.908 251 L HN 0.461 nan 8.230 nan 0.000 0.437 252 K N -1.208 119.192 120.400 0.001 0.000 1.867 252 K HA -0.374 3.942 4.320 -0.005 0.000 0.140 252 K C 0.558 177.170 176.600 0.020 0.000 1.408 252 K CA 1.745 58.040 56.287 0.013 0.000 0.461 252 K CB -1.315 31.200 32.500 0.025 0.000 0.594 252 K HN 0.225 nan 8.250 nan 0.000 0.888 253 N N 2.097 120.816 118.700 0.032 0.000 2.878 253 N HA 0.067 4.803 4.740 -0.005 0.000 0.282 253 N C -0.908 174.632 175.510 0.049 0.000 1.284 253 N CA 0.206 53.277 53.050 0.035 0.000 1.053 253 N CB 0.121 38.629 38.487 0.034 0.000 1.382 253 N HN 0.144 nan 8.380 nan 0.000 0.529 254 R N -0.205 120.326 120.500 0.051 0.000 2.803 254 R HA 0.357 4.694 4.340 -0.005 0.000 0.276 254 R C -0.754 175.583 176.300 0.062 0.000 0.978 254 R CA -0.785 55.362 56.100 0.079 0.000 0.939 254 R CB 1.868 32.245 30.300 0.128 0.000 1.179 254 R HN 0.188 nan 8.270 nan 0.000 0.472 255 Q N 2.089 121.939 119.800 0.082 0.000 2.316 255 Q HA 0.406 4.742 4.340 -0.005 0.000 0.264 255 Q C -0.940 175.122 176.000 0.104 0.000 0.987 255 Q CA -0.573 55.272 55.803 0.070 0.000 0.852 255 Q CB 1.434 30.210 28.738 0.064 0.000 1.287 255 Q HN 0.508 nan 8.270 nan 0.000 0.448 256 I N 3.953 124.567 120.570 0.075 0.000 2.365 256 I HA 0.250 4.417 4.170 -0.005 0.000 0.291 256 I C -0.174 176.038 176.117 0.159 0.000 1.004 256 I CA -0.286 61.093 61.300 0.131 0.000 1.311 256 I CB 0.988 39.002 38.000 0.025 0.000 1.401 256 I HN 0.409 nan 8.210 nan 0.000 0.491 257 K N 5.106 125.632 120.400 0.209 0.000 2.156 257 K HA 0.785 5.102 4.320 -0.005 0.000 0.254 257 K C -0.664 176.033 176.600 0.163 0.000 0.950 257 K CA -0.680 55.688 56.287 0.134 0.000 0.849 257 K CB 2.167 34.712 32.500 0.076 0.000 1.100 257 K HN 0.665 nan 8.250 nan 0.000 0.434 258 A N 0.623 123.437 122.820 -0.011 0.000 2.340 258 A HA 0.320 4.637 4.320 -0.005 0.000 0.331 258 A C 0.567 177.937 177.584 -0.356 0.000 1.140 258 A CA -0.681 51.193 52.037 -0.272 0.000 0.801 258 A CB 1.064 19.709 19.000 -0.592 0.000 1.234 258 A HN 0.768 nan 8.150 nan 0.000 0.469 259 S N 0.181 115.592 115.700 -0.482 0.000 2.593 259 S HA 0.350 4.816 4.470 -0.005 0.000 0.217 259 S C -0.009 174.611 174.600 0.034 0.000 0.966 259 S CA 0.095 58.050 58.200 -0.407 0.000 0.914 259 S CB -0.859 61.715 63.200 -1.043 0.000 0.776 259 S HN 1.170 nan 8.310 nan 0.000 0.523 260 F N -0.878 119.042 119.950 -0.049 0.000 2.588 260 F HA 0.808 5.331 4.527 -0.006 0.000 0.310 260 F C -0.446 175.250 175.800 -0.173 0.000 1.082 260 F CA -1.700 56.235 58.000 -0.107 0.000 0.929 260 F CB 1.051 39.922 39.000 -0.215 0.000 1.254 260 F HN -0.223 nan 8.300 nan 0.000 0.455 261 K N 0.000 120.196 120.400 -0.341 0.000 2.780 261 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 261 K CA 0.000 56.008 56.287 -0.466 0.000 0.838 261 K CB 0.000 32.167 32.500 -0.556 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543