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 3hs4_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 0.000 175.345 175.328 0.029 0.000 0.993 4 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 4 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 5 W N 1.235 122.577 121.300 0.070 0.000 2.161 5 W HA 0.708 5.363 4.660 -0.009 0.000 0.344 5 W C -0.074 176.450 176.519 0.009 0.000 1.262 5 W CA 0.063 57.420 57.345 0.020 0.000 1.270 5 W CB 0.494 29.786 29.460 -0.281 0.000 1.126 5 W HN 0.355 nan 8.180 nan 0.000 0.598 6 G N 0.779 109.746 108.800 0.278 0.000 2.635 6 G HA2 0.334 4.264 3.960 -0.050 0.000 0.194 6 G HA3 0.334 4.264 3.960 -0.050 0.000 0.194 6 G C -1.677 173.222 174.900 -0.001 0.000 1.198 6 G CA -0.680 44.389 45.100 -0.051 0.000 0.972 6 G HN 0.472 nan 8.290 nan 0.000 0.520 7 Y N 0.908 121.244 120.300 0.059 0.000 2.641 7 Y HA 0.462 4.975 4.550 -0.063 0.000 0.248 7 Y C 1.510 177.364 175.900 -0.076 0.000 1.170 7 Y CA -0.087 58.028 58.100 0.025 0.000 1.201 7 Y CB 1.167 39.634 38.460 0.012 0.000 1.232 7 Y HN 0.641 nan 8.280 nan 0.000 0.537 8 G N 0.236 109.046 108.800 0.016 0.000 2.557 8 G HA2 0.179 4.109 3.960 -0.050 0.000 0.292 8 G HA3 0.179 4.109 3.960 -0.050 0.000 0.292 8 G C 0.510 175.385 174.900 -0.043 0.000 1.237 8 G CA -0.517 44.575 45.100 -0.012 0.000 0.978 8 G HN 0.180 nan 8.290 nan 0.000 0.498 9 K N -0.854 119.473 120.400 -0.122 0.000 2.147 9 K HA -0.062 4.228 4.320 -0.050 0.000 0.205 9 K C 1.733 178.157 176.600 -0.294 0.000 1.049 9 K CA 1.374 57.506 56.287 -0.258 0.000 0.936 9 K CB -0.033 32.185 32.500 -0.471 0.000 0.722 9 K HN 0.484 nan 8.250 nan 0.000 0.446 10 H N -0.543 118.495 119.070 -0.053 0.000 2.622 10 H HA 0.136 4.660 4.556 -0.053 0.000 0.269 10 H C 0.431 175.407 175.328 -0.587 0.000 0.977 10 H CA 0.656 56.534 56.048 -0.283 0.000 1.179 10 H CB 0.459 30.127 29.762 -0.156 0.000 1.458 10 H HN 0.355 nan 8.280 nan 0.000 0.531 11 N N -0.056 118.549 118.700 -0.157 0.000 2.232 11 N HA 0.077 4.787 4.740 -0.050 0.000 0.240 11 N C 0.723 176.386 175.510 0.255 0.000 1.307 11 N CA 0.002 53.059 53.050 0.011 0.000 0.859 11 N CB 0.025 38.565 38.487 0.088 0.000 1.260 11 N HN 0.050 nan 8.380 nan 0.000 0.501 12 G N 1.076 109.965 108.800 0.148 0.000 2.510 12 G HA2 0.361 4.291 3.960 -0.050 0.000 0.280 12 G HA3 0.361 4.291 3.960 -0.050 0.000 0.280 12 G C -1.580 172.927 174.900 -0.654 0.000 1.386 12 G CA -1.286 43.775 45.100 -0.064 0.000 1.047 12 G HN -0.102 nan 8.290 nan 0.000 0.527 13 P HA -0.093 nan 4.420 nan 0.000 0.217 13 P C 1.496 178.322 177.300 -0.791 0.000 1.148 13 P CA 1.029 63.097 63.100 -1.720 0.000 0.828 13 P CB 0.256 31.299 31.700 -1.096 0.000 0.783 14 E N -1.927 118.004 120.200 -0.447 0.000 2.418 14 E HA -0.122 4.198 4.350 -0.050 0.000 0.197 14 E C 1.544 178.039 176.600 -0.174 0.000 1.026 14 E CA 0.889 57.119 56.400 -0.283 0.000 0.862 14 E CB -0.636 28.880 29.700 -0.307 0.000 0.799 14 E HN 0.550 nan 8.360 nan 0.000 0.518 15 H N -2.058 116.989 119.070 -0.039 0.000 2.654 15 H HA 0.024 4.551 4.556 -0.048 0.000 0.264 15 H C 1.234 176.670 175.328 0.179 0.000 0.954 15 H CA -0.008 56.093 56.048 0.088 0.000 1.199 15 H CB 0.172 29.995 29.762 0.102 0.000 1.446 15 H HN 0.197 nan 8.280 nan 0.000 0.516 16 W N 2.012 123.426 121.300 0.189 0.000 2.350 16 W HA -0.147 4.484 4.660 -0.049 0.000 0.289 16 W C 2.403 179.019 176.519 0.161 0.000 1.215 16 W CA 1.383 58.832 57.345 0.173 0.000 1.236 16 W CB -1.204 28.284 29.460 0.046 0.000 1.130 16 W HN 0.575 nan 8.180 nan 0.000 0.541 17 H N -0.684 118.567 119.070 0.302 0.000 2.489 17 H HA -0.062 4.464 4.556 -0.050 0.000 0.295 17 H C 1.793 177.193 175.328 0.122 0.000 1.082 17 H CA 1.890 58.048 56.048 0.184 0.000 1.295 17 H CB -0.634 29.186 29.762 0.097 0.000 1.380 17 H HN 0.036 nan 8.280 nan 0.000 0.548 18 K N 0.100 120.180 120.400 -0.534 0.000 2.148 18 K HA -0.096 4.194 4.320 -0.050 0.000 0.204 18 K C 1.108 177.593 176.600 -0.192 0.000 1.050 18 K CA 1.476 57.552 56.287 -0.352 0.000 0.942 18 K CB 0.183 32.504 32.500 -0.298 0.000 0.724 18 K HN 0.527 nan 8.250 nan 0.000 0.446 19 D N -0.937 119.338 120.400 -0.207 0.000 2.392 19 D HA 0.044 4.654 4.640 -0.050 0.000 0.206 19 D C -0.371 175.398 176.300 -0.885 0.000 1.046 19 D CA 0.570 54.255 54.000 -0.524 0.000 0.865 19 D CB 0.563 40.977 40.800 -0.642 0.000 0.969 19 D HN 0.046 nan 8.370 nan 0.000 0.509 20 F N 0.917 120.857 119.950 -0.017 0.000 2.769 20 F HA 0.263 4.759 4.527 -0.051 0.000 0.358 20 F C -1.856 173.964 175.800 0.033 0.000 1.285 20 F CA -1.800 56.183 58.000 -0.027 0.000 1.199 20 F CB 1.702 40.640 39.000 -0.104 0.000 1.558 20 F HN -0.233 nan 8.300 nan 0.000 0.583 21 P HA -0.164 nan 4.420 nan 0.000 0.221 21 P C 1.881 179.258 177.300 0.129 0.000 1.145 21 P CA 0.992 64.168 63.100 0.127 0.000 0.795 21 P CB 0.587 32.330 31.700 0.071 0.000 0.775 22 I N 0.306 120.950 120.570 0.123 0.000 2.850 22 I HA -0.142 3.998 4.170 -0.050 0.000 0.266 22 I C 2.103 178.288 176.117 0.113 0.000 1.257 22 I CA 0.391 61.751 61.300 0.100 0.000 1.465 22 I CB -0.917 37.132 38.000 0.082 0.000 1.091 22 I HN -0.138 nan 8.210 nan 0.000 0.467 23 A N -0.140 122.776 122.820 0.160 0.000 2.032 23 A HA -0.227 4.063 4.320 -0.050 0.000 0.221 23 A C 2.095 179.745 177.584 0.109 0.000 1.165 23 A CA 1.583 53.721 52.037 0.168 0.000 0.645 23 A CB -0.496 18.662 19.000 0.262 0.000 0.807 23 A HN 0.496 nan 8.150 nan 0.000 0.453 24 K N -0.142 120.312 120.400 0.090 0.000 2.493 24 K HA 0.221 4.511 4.320 -0.050 0.000 0.207 24 K C 0.918 177.542 176.600 0.040 0.000 1.033 24 K CA 0.099 56.410 56.287 0.040 0.000 1.161 24 K CB 0.427 32.935 32.500 0.013 0.000 0.873 24 K HN 0.410 nan 8.250 nan 0.000 0.491 25 G N 0.831 109.664 108.800 0.056 0.000 2.553 25 G HA2 -0.014 3.916 3.960 -0.050 0.000 0.278 25 G HA3 -0.014 3.916 3.960 -0.050 0.000 0.278 25 G C 0.512 175.442 174.900 0.049 0.000 1.349 25 G CA -0.334 44.797 45.100 0.052 0.000 1.037 25 G HN 0.069 nan 8.290 nan 0.000 0.508 26 E N -0.629 119.602 120.200 0.052 0.000 2.442 26 E HA 0.005 4.325 4.350 -0.050 0.000 0.195 26 E C 1.186 177.831 176.600 0.075 0.000 1.030 26 E CA 0.281 56.713 56.400 0.053 0.000 0.869 26 E CB 0.322 30.050 29.700 0.047 0.000 0.857 26 E HN 0.637 nan 8.360 nan 0.000 0.505 27 R N 0.369 120.925 120.500 0.094 0.000 2.638 27 R HA 0.271 4.581 4.340 -0.050 0.000 0.269 27 R C -0.146 176.253 176.300 0.165 0.000 1.393 27 R CA -0.413 55.771 56.100 0.139 0.000 1.531 27 R CB 0.318 30.703 30.300 0.142 0.000 1.327 27 R HN -0.236 nan 8.270 nan 0.000 0.709 28 Q N 0.854 120.736 119.800 0.136 0.000 2.260 28 Q HA 0.419 4.729 4.340 -0.050 0.000 0.242 28 Q C -0.414 175.678 176.000 0.153 0.000 0.932 28 Q CA -0.187 55.696 55.803 0.133 0.000 0.891 28 Q CB 2.102 30.893 28.738 0.088 0.000 1.222 28 Q HN 0.351 nan 8.270 nan 0.000 0.453 29 S N 1.834 117.616 115.700 0.136 0.000 2.600 29 S HA 0.646 5.086 4.470 -0.050 0.000 0.300 29 S C -2.351 172.209 174.600 -0.067 0.000 1.087 29 S CA -1.134 57.084 58.200 0.030 0.000 0.965 29 S CB 2.055 65.277 63.200 0.036 0.000 1.089 29 S HN 0.448 nan 8.310 nan 0.000 0.496 30 P HA 0.452 nan 4.420 nan 0.000 0.279 30 P C -0.938 176.165 177.300 -0.328 0.000 1.282 30 P CA -0.399 62.330 63.100 -0.618 0.000 0.788 30 P CB 0.517 31.678 31.700 -0.897 0.000 1.139 31 V N -4.289 115.421 119.914 -0.340 0.000 3.130 31 V HA 0.533 4.623 4.120 -0.050 0.000 0.310 31 V C -0.714 175.297 176.094 -0.138 0.000 1.158 31 V CA -1.135 61.029 62.300 -0.227 0.000 1.029 31 V CB 1.455 33.050 31.823 -0.381 0.000 1.057 31 V HN 0.410 nan 8.190 nan 0.000 0.436 32 D N 1.262 121.586 120.400 -0.128 0.000 2.351 32 D HA 0.385 4.995 4.640 -0.050 0.000 0.251 32 D C -0.269 175.928 176.300 -0.172 0.000 1.137 32 D CA 0.008 53.943 54.000 -0.108 0.000 0.879 32 D CB 0.711 41.455 40.800 -0.093 0.000 1.181 32 D HN 0.628 nan 8.370 nan 0.000 0.448 33 I N 3.532 123.979 120.570 -0.205 0.000 2.287 33 I HA 0.115 4.255 4.170 -0.050 0.000 0.290 33 I C 0.053 175.972 176.117 -0.330 0.000 1.069 33 I CA -0.601 60.476 61.300 -0.372 0.000 1.237 33 I CB 0.823 38.438 38.000 -0.640 0.000 1.418 33 I HN 0.361 nan 8.210 nan 0.000 0.481 34 D N 5.211 125.472 120.400 -0.231 0.000 2.352 34 D HA 0.018 4.628 4.640 -0.050 0.000 0.245 34 D C 1.433 177.649 176.300 -0.140 0.000 1.224 34 D CA -0.203 53.717 54.000 -0.133 0.000 0.879 34 D CB 1.236 41.998 40.800 -0.065 0.000 1.057 34 D HN 0.654 nan 8.370 nan 0.000 0.491 35 T N 1.298 115.764 114.554 -0.147 0.000 2.915 35 T HA -0.170 4.150 4.350 -0.050 0.000 0.269 35 T C 1.535 176.161 174.700 -0.122 0.000 1.071 35 T CA 0.956 62.990 62.100 -0.110 0.000 1.132 35 T CB -0.266 68.566 68.868 -0.060 0.000 0.878 35 T HN 0.477 nan 8.240 nan 0.000 0.479 36 H N 1.561 120.651 119.070 0.033 0.000 2.502 36 H HA 0.080 4.606 4.556 -0.050 0.000 0.283 36 H C 2.479 177.817 175.328 0.017 0.000 1.015 36 H CA 1.787 57.853 56.048 0.030 0.000 1.298 36 H CB -0.093 29.679 29.762 0.016 0.000 1.411 36 H HN 0.687 nan 8.280 nan 0.000 0.556 37 T N -2.038 112.572 114.554 0.093 0.000 3.044 37 T HA 0.394 4.714 4.350 -0.050 0.000 0.250 37 T C 1.137 175.857 174.700 0.033 0.000 1.081 37 T CA 0.144 62.275 62.100 0.052 0.000 1.040 37 T CB 0.103 68.987 68.868 0.026 0.000 0.962 37 T HN 0.262 nan 8.240 nan 0.000 0.506 38 A N 1.675 124.511 122.820 0.027 0.000 2.498 38 A HA 0.509 4.799 4.320 -0.050 0.000 0.239 38 A C 0.276 177.898 177.584 0.065 0.000 1.068 38 A CA -0.369 51.702 52.037 0.057 0.000 0.766 38 A CB 0.109 19.183 19.000 0.123 0.000 1.003 38 A HN 0.390 nan 8.150 nan 0.000 0.497 39 K N 1.868 122.307 120.400 0.065 0.000 2.240 39 K HA 0.342 4.632 4.320 -0.050 0.000 0.271 39 K C -0.850 175.778 176.600 0.046 0.000 1.018 39 K CA -0.437 55.880 56.287 0.050 0.000 0.874 39 K CB 0.306 32.826 32.500 0.033 0.000 1.098 39 K HN 0.561 nan 8.250 nan 0.000 0.458 40 Y N 3.401 123.641 120.300 -0.100 0.000 2.632 40 Y HA 0.157 4.677 4.550 -0.050 0.000 0.329 40 Y C -0.567 175.279 175.900 -0.089 0.000 1.174 40 Y CA 0.088 58.097 58.100 -0.150 0.000 1.469 40 Y CB 0.563 38.928 38.460 -0.159 0.000 1.242 40 Y HN 0.682 nan 8.280 nan 0.000 0.540 41 D N 9.069 129.132 120.400 -0.561 0.000 2.454 41 D HA 0.272 4.882 4.640 -0.050 0.000 0.247 41 D C -2.147 173.708 176.300 -0.742 0.000 1.129 41 D CA -2.418 51.274 54.000 -0.514 0.000 0.877 41 D CB 1.588 42.261 40.800 -0.212 0.000 1.082 41 D HN 0.381 nan 8.370 nan 0.000 0.537 42 P HA -0.080 nan 4.420 nan 0.000 0.230 42 P C 0.917 178.077 177.300 -0.233 0.000 1.158 42 P CA 0.475 63.224 63.100 -0.587 0.000 0.769 42 P CB 0.228 31.715 31.700 -0.354 0.000 0.807 43 S N -1.291 114.289 115.700 -0.200 0.000 2.558 43 S HA 0.072 4.512 4.470 -0.050 0.000 0.217 43 S C 0.914 175.478 174.600 -0.059 0.000 0.975 43 S CA -0.325 57.818 58.200 -0.096 0.000 0.912 43 S CB -1.024 62.132 63.200 -0.072 0.000 0.776 43 S HN 0.030 nan 8.310 nan 0.000 0.526 44 L N 2.441 123.622 121.223 -0.071 0.000 2.499 44 L HA 0.186 4.496 4.340 -0.050 0.000 0.273 44 L C 0.498 177.396 176.870 0.047 0.000 1.195 44 L CA 0.050 54.898 54.840 0.014 0.000 0.882 44 L CB 0.439 42.508 42.059 0.017 0.000 1.133 44 L HN 0.194 nan 8.230 nan 0.000 0.483 45 K N 4.252 124.699 120.400 0.079 0.000 2.090 45 K HA 0.349 4.639 4.320 -0.050 0.000 0.250 45 K C -2.257 174.421 176.600 0.130 0.000 1.004 45 K CA -1.673 54.656 56.287 0.070 0.000 0.919 45 K CB 0.375 32.894 32.500 0.033 0.000 1.045 45 K HN 0.281 nan 8.250 nan 0.000 0.471 46 P HA -0.010 nan 4.420 nan 0.000 0.269 46 P C -0.482 176.845 177.300 0.044 0.000 1.209 46 P CA 0.031 63.192 63.100 0.101 0.000 0.776 46 P CB 0.400 32.122 31.700 0.037 0.000 0.876 47 L N 1.274 122.513 121.223 0.027 0.000 2.483 47 L HA 0.113 4.423 4.340 -0.050 0.000 0.276 47 L C 0.959 177.751 176.870 -0.130 0.000 1.213 47 L CA 0.520 55.275 54.840 -0.141 0.000 0.843 47 L CB 0.235 42.154 42.059 -0.234 0.000 1.107 47 L HN 0.384 nan 8.230 nan 0.000 0.487 48 S N 2.583 118.183 115.700 -0.167 0.000 2.594 48 S HA 0.455 4.895 4.470 -0.050 0.000 0.322 48 S C -0.662 173.799 174.600 -0.232 0.000 1.085 48 S CA -0.692 57.413 58.200 -0.159 0.000 1.116 48 S CB 0.722 63.852 63.200 -0.116 0.000 0.979 48 S HN 0.287 nan 8.310 nan 0.000 0.465 49 V N 5.218 124.959 119.914 -0.289 0.000 2.333 49 V HA 0.439 4.529 4.120 -0.050 0.000 0.274 49 V C -0.033 175.814 176.094 -0.412 0.000 1.028 49 V CA -0.508 61.500 62.300 -0.486 0.000 0.851 49 V CB 1.219 32.672 31.823 -0.617 0.000 1.000 49 V HN 0.861 nan 8.190 nan 0.000 0.456 50 S N 5.081 120.606 115.700 -0.291 0.000 2.426 50 S HA 0.452 4.892 4.470 -0.050 0.000 0.236 50 S C -0.245 174.433 174.600 0.129 0.000 1.368 50 S CA -0.369 57.780 58.200 -0.085 0.000 1.154 50 S CB 0.162 63.342 63.200 -0.034 0.000 1.037 50 S HN 0.658 nan 8.310 nan 0.000 0.481 51 Y N 0.691 120.972 120.300 -0.033 0.000 2.531 51 Y HA 0.169 4.691 4.550 -0.048 0.000 0.249 51 Y C 1.639 177.534 175.900 -0.009 0.000 1.168 51 Y CA -1.427 56.657 58.100 -0.028 0.000 1.226 51 Y CB -0.396 38.040 38.460 -0.039 0.000 1.177 51 Y HN 0.516 nan 8.280 nan 0.000 0.527 52 D N 0.037 120.517 120.400 0.134 0.000 2.182 52 D HA -0.164 4.446 4.640 -0.050 0.000 0.201 52 D C 1.418 177.762 176.300 0.072 0.000 0.986 52 D CA 1.439 55.486 54.000 0.077 0.000 0.847 52 D CB 0.403 41.228 40.800 0.041 0.000 0.942 52 D HN 0.073 nan 8.370 nan 0.000 0.467 53 Q N -0.129 119.719 119.800 0.080 0.000 2.204 53 Q HA 0.322 4.632 4.340 -0.050 0.000 0.209 53 Q C -0.195 175.860 176.000 0.091 0.000 0.861 53 Q CA -0.115 55.730 55.803 0.070 0.000 0.971 53 Q CB 0.787 29.558 28.738 0.056 0.000 1.095 53 Q HN 0.303 nan 8.270 nan 0.000 0.486 54 A N 1.095 123.979 122.820 0.107 0.000 2.540 54 A HA 0.216 4.506 4.320 -0.050 0.000 0.239 54 A C 0.105 177.829 177.584 0.232 0.000 1.061 54 A CA 0.567 52.694 52.037 0.150 0.000 0.758 54 A CB 0.237 19.279 19.000 0.071 0.000 0.991 54 A HN 0.082 nan 8.150 nan 0.000 0.502 55 T N 2.673 117.413 114.554 0.309 0.000 3.060 55 T HA 0.409 4.729 4.350 -0.050 0.000 0.367 55 T C 0.281 175.061 174.700 0.132 0.000 1.229 55 T CA 0.003 62.218 62.100 0.192 0.000 1.104 55 T CB 0.227 69.169 68.868 0.124 0.000 1.083 55 T HN 0.949 nan 8.240 nan 0.000 0.524 56 S N 3.133 118.792 115.700 -0.068 0.000 2.585 56 S HA 0.464 4.904 4.470 -0.050 0.000 0.273 56 S C 0.895 175.349 174.600 -0.243 0.000 1.339 56 S CA -0.700 57.168 58.200 -0.554 0.000 1.028 56 S CB 0.839 63.777 63.200 -0.436 0.000 0.906 56 S HN 0.573 nan 8.310 nan 0.000 0.528 57 L N 0.489 121.557 121.223 -0.259 0.000 2.641 57 L HA 0.496 4.806 4.340 -0.050 0.000 0.207 57 L C 1.168 178.007 176.870 -0.051 0.000 1.049 57 L CA -0.028 54.747 54.840 -0.108 0.000 0.866 57 L CB 0.184 42.195 42.059 -0.080 0.000 1.264 57 L HN 0.729 nan 8.230 nan 0.000 0.483 58 R N -0.136 120.325 120.500 -0.065 0.000 2.692 58 R HA 0.538 4.848 4.340 -0.050 0.000 0.269 58 R C -2.089 174.147 176.300 -0.107 0.000 1.030 58 R CA -0.565 55.514 56.100 -0.033 0.000 0.882 58 R CB 2.736 33.004 30.300 -0.053 0.000 1.250 58 R HN -0.007 nan 8.270 nan 0.000 0.465 59 I N 3.512 123.995 120.570 -0.145 0.000 2.509 59 I HA 0.482 4.622 4.170 -0.050 0.000 0.293 59 I C -1.764 174.260 176.117 -0.156 0.000 1.020 59 I CA -1.111 60.029 61.300 -0.267 0.000 1.088 59 I CB 1.791 39.439 38.000 -0.587 0.000 1.267 59 I HN 0.571 nan 8.210 nan 0.000 0.430 60 L N 7.944 129.110 121.223 -0.094 0.000 2.410 60 L HA 0.518 4.828 4.340 -0.050 0.000 0.270 60 L C -1.125 175.755 176.870 0.016 0.000 0.983 60 L CA -0.309 54.503 54.840 -0.046 0.000 0.822 60 L CB 1.705 43.740 42.059 -0.041 0.000 1.285 60 L HN 0.586 nan 8.230 nan 0.000 0.409 61 N N 2.884 121.589 118.700 0.008 0.000 2.415 61 N HA 0.121 4.831 4.740 -0.050 0.000 0.246 61 N C -0.077 175.441 175.510 0.015 0.000 1.078 61 N CA -0.116 52.963 53.050 0.048 0.000 0.942 61 N CB 0.608 39.107 38.487 0.021 0.000 1.140 61 N HN 0.771 nan 8.380 nan 0.000 0.501 62 N N 3.069 121.783 118.700 0.024 0.000 2.268 62 N HA 0.139 4.849 4.740 -0.050 0.000 0.204 62 N C 1.039 176.460 175.510 -0.148 0.000 1.124 62 N CA 0.318 53.353 53.050 -0.025 0.000 0.838 62 N CB -0.008 38.495 38.487 0.027 0.000 0.994 62 N HN 0.623 nan 8.380 nan 0.000 0.489 63 G N -0.284 108.442 108.800 -0.123 0.000 2.199 63 G HA2 -0.312 3.618 3.960 -0.050 0.000 0.254 63 G HA3 -0.312 3.618 3.960 -0.050 0.000 0.254 63 G C 0.635 175.379 174.900 -0.259 0.000 0.982 63 G CA 0.654 45.618 45.100 -0.227 0.000 0.632 63 G HN 0.562 nan 8.290 nan 0.000 0.529 64 H N -0.736 118.424 119.070 0.150 0.000 2.926 64 H HA 0.644 5.205 4.556 0.009 0.000 0.249 64 H C 1.300 176.745 175.328 0.195 0.000 0.963 64 H CA 1.313 57.516 56.048 0.258 0.000 1.158 64 H CB 0.806 30.677 29.762 0.182 0.000 1.445 64 H HN 1.075 nan 8.280 nan 0.000 0.452 65 A N 0.806 123.744 122.820 0.198 0.000 2.506 65 A HA 0.505 4.795 4.320 -0.050 0.000 0.305 65 A C -1.774 175.922 177.584 0.187 0.000 1.166 65 A CA -0.702 51.395 52.037 0.100 0.000 0.638 65 A CB 0.443 19.405 19.000 -0.063 0.000 1.336 65 A HN 0.098 nan 8.150 nan 0.000 0.493 66 F N 0.058 120.107 119.950 0.165 0.000 2.508 66 F HA 0.829 5.313 4.527 -0.071 0.000 0.325 66 F C -0.657 175.156 175.800 0.022 0.000 1.090 66 F CA -1.256 56.759 58.000 0.025 0.000 0.945 66 F CB 1.316 40.267 39.000 -0.080 0.000 1.156 66 F HN 0.276 nan 8.300 nan 0.000 0.463 67 N N 2.112 120.864 118.700 0.087 0.000 2.372 67 N HA 0.444 5.154 4.740 -0.050 0.000 0.291 67 N C -1.302 174.117 175.510 -0.150 0.000 1.024 67 N CA -0.638 52.391 53.050 -0.036 0.000 0.873 67 N CB 2.428 40.891 38.487 -0.040 0.000 1.206 67 N HN 0.536 nan 8.380 nan 0.000 0.486 68 V N 2.272 121.942 119.914 -0.407 0.000 2.364 68 V HA 0.220 4.310 4.120 -0.050 0.000 0.272 68 V C 0.361 176.217 176.094 -0.397 0.000 1.036 68 V CA -0.512 61.434 62.300 -0.590 0.000 0.880 68 V CB 0.505 31.650 31.823 -1.129 0.000 0.991 68 V HN 0.525 nan 8.190 nan 0.000 0.460 69 E N 4.047 124.065 120.200 -0.303 0.000 2.242 69 E HA 0.624 4.944 4.350 -0.050 0.000 0.275 69 E C -1.298 175.097 176.600 -0.342 0.000 1.002 69 E CA -0.379 55.926 56.400 -0.158 0.000 0.841 69 E CB 1.765 31.399 29.700 -0.109 0.000 1.109 69 E HN 0.494 nan 8.360 nan 0.000 0.394 70 F N 0.463 120.407 119.950 -0.010 0.000 2.579 70 F HA 0.170 4.667 4.527 -0.049 0.000 0.324 70 F C 0.215 176.039 175.800 0.040 0.000 1.058 70 F CA -1.110 56.903 58.000 0.023 0.000 0.944 70 F CB 1.264 40.270 39.000 0.010 0.000 1.245 70 F HN 0.306 nan 8.300 nan 0.000 0.477 71 D N 1.540 122.064 120.400 0.206 0.000 2.342 71 D HA 0.061 4.671 4.640 -0.050 0.000 0.260 71 D C -0.059 176.357 176.300 0.195 0.000 1.278 71 D CA -0.015 54.080 54.000 0.160 0.000 0.910 71 D CB 0.284 41.153 40.800 0.115 0.000 1.079 71 D HN 0.507 nan 8.370 nan 0.000 0.496 72 D N 1.050 121.583 120.400 0.221 0.000 2.559 72 D HA -0.036 4.574 4.640 -0.050 0.000 0.234 72 D C 0.670 177.142 176.300 0.287 0.000 1.226 72 D CA -0.243 53.915 54.000 0.264 0.000 0.830 72 D CB -0.370 40.703 40.800 0.455 0.000 1.028 72 D HN 0.176 nan 8.370 nan 0.000 0.492 73 S N -1.355 114.462 115.700 0.195 0.000 2.575 73 S HA 0.139 4.579 4.470 -0.050 0.000 0.215 73 S C 0.581 175.255 174.600 0.123 0.000 0.966 73 S CA -0.228 58.075 58.200 0.172 0.000 0.911 73 S CB 0.088 63.361 63.200 0.123 0.000 0.780 73 S HN 0.254 nan 8.310 nan 0.000 0.514 74 Q N -0.038 119.818 119.800 0.093 0.000 2.511 74 Q HA 0.316 4.626 4.340 -0.050 0.000 0.289 74 Q C -1.890 174.121 176.000 0.018 0.000 1.021 74 Q CA -0.898 54.936 55.803 0.051 0.000 0.785 74 Q CB 1.224 29.989 28.738 0.046 0.000 1.472 74 Q HN 0.072 nan 8.270 nan 0.000 0.411 75 D N 1.699 122.095 120.400 -0.006 0.000 2.600 75 D HA 0.072 4.682 4.640 -0.050 0.000 0.226 75 D C 0.197 176.500 176.300 0.005 0.000 1.119 75 D CA 0.484 54.468 54.000 -0.027 0.000 1.051 75 D CB 0.383 41.158 40.800 -0.040 0.000 1.106 75 D HN 0.277 nan 8.370 nan 0.000 0.491 76 K N 0.194 120.608 120.400 0.024 0.000 2.202 76 K HA 0.217 4.507 4.320 -0.050 0.000 0.201 76 K C 0.576 177.215 176.600 0.064 0.000 1.051 76 K CA 0.352 56.669 56.287 0.049 0.000 0.977 76 K CB 0.706 33.249 32.500 0.072 0.000 0.792 76 K HN 0.149 nan 8.250 nan 0.000 0.469 77 A N 1.675 124.527 122.820 0.054 0.000 2.457 77 A HA 0.479 4.769 4.320 -0.050 0.000 0.283 77 A C -0.710 176.968 177.584 0.157 0.000 1.166 77 A CA -0.700 51.402 52.037 0.109 0.000 0.740 77 A CB 0.836 19.744 19.000 -0.154 0.000 1.181 77 A HN 0.004 nan 8.150 nan 0.000 0.446 78 V N 0.363 120.401 119.914 0.207 0.000 3.040 78 V HA 0.911 5.001 4.120 -0.050 0.000 0.312 78 V C -1.149 174.977 176.094 0.054 0.000 1.115 78 V CA -1.038 61.333 62.300 0.119 0.000 0.998 78 V CB 1.766 33.595 31.823 0.010 0.000 1.042 78 V HN 0.921 nan 8.190 nan 0.000 0.433 79 L N 2.882 124.069 121.223 -0.060 0.000 2.333 79 L HA 0.813 5.123 4.340 -0.050 0.000 0.280 79 L C -0.243 176.526 176.870 -0.170 0.000 1.004 79 L CA 0.114 54.790 54.840 -0.272 0.000 0.820 79 L CB 1.295 42.936 42.059 -0.698 0.000 1.247 79 L HN 0.966 nan 8.230 nan 0.000 0.416 80 K N 2.803 123.097 120.400 -0.177 0.000 2.469 80 K HA 0.881 5.171 4.320 -0.050 0.000 0.268 80 K C -0.275 176.238 176.600 -0.146 0.000 1.027 80 K CA -0.641 55.580 56.287 -0.109 0.000 0.893 80 K CB 1.696 34.157 32.500 -0.064 0.000 1.460 80 K HN 0.854 nan 8.250 nan 0.000 0.449 81 G N -0.018 108.723 108.800 -0.099 0.000 2.593 81 G HA2 0.083 4.013 3.960 -0.050 0.000 0.237 81 G HA3 0.083 4.013 3.960 -0.050 0.000 0.237 81 G C 0.485 175.313 174.900 -0.121 0.000 1.312 81 G CA 0.045 45.093 45.100 -0.088 0.000 0.896 81 G HN 1.337 nan 8.290 nan 0.000 0.574 82 G N -0.712 108.042 108.800 -0.076 0.000 2.611 82 G HA2 -0.052 3.878 3.960 -0.050 0.000 0.301 82 G HA3 -0.052 3.878 3.960 -0.050 0.000 0.301 82 G C -0.349 174.555 174.900 0.006 0.000 1.233 82 G CA 1.711 46.778 45.100 -0.054 0.000 0.993 82 G HN 1.582 nan 8.290 nan 0.000 0.553 83 P HA 0.231 nan 4.420 nan 0.000 0.249 83 P C 0.692 177.966 177.300 -0.043 0.000 1.229 83 P CA 0.376 63.477 63.100 0.002 0.000 0.788 83 P CB 0.007 31.720 31.700 0.023 0.000 1.072 84 L N 0.498 121.664 121.223 -0.096 0.000 2.350 84 L HA 0.342 4.652 4.340 -0.050 0.000 0.275 84 L C 0.233 177.118 176.870 0.025 0.000 1.099 84 L CA -0.488 54.310 54.840 -0.070 0.000 0.808 84 L CB 0.415 42.353 42.059 -0.201 0.000 1.149 84 L HN -0.256 nan 8.230 nan 0.000 0.442 85 D N 1.985 122.441 120.400 0.093 0.000 2.233 85 D HA 0.574 5.184 4.640 -0.050 0.000 0.240 85 D C 0.487 176.842 176.300 0.091 0.000 1.074 85 D CA 0.437 54.477 54.000 0.065 0.000 0.838 85 D CB 1.837 42.662 40.800 0.042 0.000 1.124 85 D HN 0.772 nan 8.370 nan 0.000 0.475 86 G N 1.890 110.708 108.800 0.030 0.000 2.660 86 G HA2 -0.147 3.783 3.960 -0.050 0.000 0.215 86 G HA3 -0.147 3.783 3.960 -0.050 0.000 0.215 86 G C -0.580 174.336 174.900 0.026 0.000 1.345 86 G CA -0.674 44.411 45.100 -0.025 0.000 0.877 86 G HN 0.518 nan 8.290 nan 0.000 0.549 87 T N 0.749 115.247 114.554 -0.093 0.000 2.807 87 T HA 0.626 4.946 4.350 -0.050 0.000 0.279 87 T C -1.260 173.327 174.700 -0.189 0.000 0.993 87 T CA -0.068 61.990 62.100 -0.069 0.000 0.970 87 T CB 1.236 70.033 68.868 -0.118 0.000 0.950 87 T HN 0.523 nan 8.240 nan 0.000 0.441 88 Y N 1.901 122.092 120.300 -0.182 0.000 2.328 88 Y HA 0.468 4.987 4.550 -0.051 0.000 0.336 88 Y C 0.764 176.549 175.900 -0.191 0.000 0.960 88 Y CA -1.123 56.862 58.100 -0.193 0.000 1.134 88 Y CB 1.179 39.562 38.460 -0.129 0.000 1.166 88 Y HN 0.329 nan 8.280 nan 0.000 0.464 89 R N 2.661 122.969 120.500 -0.320 0.000 2.308 89 R HA 0.340 4.650 4.340 -0.050 0.000 0.305 89 R C -0.837 175.375 176.300 -0.147 0.000 1.053 89 R CA -1.107 54.793 56.100 -0.332 0.000 0.957 89 R CB 1.155 31.014 30.300 -0.735 0.000 1.022 89 R HN 0.549 nan 8.270 nan 0.000 0.461 90 L N 4.470 125.676 121.223 -0.027 0.000 2.477 90 L HA 0.054 4.364 4.340 -0.050 0.000 0.272 90 L C 0.680 177.502 176.870 -0.079 0.000 1.157 90 L CA 0.826 55.516 54.840 -0.251 0.000 0.889 90 L CB 0.408 42.169 42.059 -0.497 0.000 1.158 90 L HN 0.773 nan 8.230 nan 0.000 0.473 91 I N 2.796 123.387 120.570 0.035 0.000 3.172 91 I HA 0.141 4.281 4.170 -0.050 0.000 0.278 91 I C -0.117 176.112 176.117 0.186 0.000 1.174 91 I CA 0.132 61.551 61.300 0.198 0.000 1.445 91 I CB 0.278 38.446 38.000 0.279 0.000 1.175 91 I HN 0.902 nan 8.210 nan 0.000 0.447 92 Q N 0.243 120.118 119.800 0.125 0.000 2.633 92 Q HA 0.378 4.688 4.340 -0.050 0.000 0.289 92 Q C -1.266 174.840 176.000 0.177 0.000 0.940 92 Q CA -0.847 55.064 55.803 0.181 0.000 0.785 92 Q CB 1.341 30.117 28.738 0.064 0.000 1.467 92 Q HN 0.157 nan 8.270 nan 0.000 0.401 93 F N -1.176 118.868 119.950 0.157 0.000 2.593 93 F HA 0.931 5.432 4.527 -0.043 0.000 0.320 93 F C -0.673 175.109 175.800 -0.030 0.000 1.060 93 F CA -0.622 57.367 58.000 -0.018 0.000 0.940 93 F CB 1.927 40.871 39.000 -0.093 0.000 1.268 93 F HN 0.883 nan 8.300 nan 0.000 0.475 94 H N -0.840 118.268 119.070 0.063 0.000 2.948 94 H HA 0.604 5.133 4.556 -0.045 0.000 0.315 94 H C -2.320 172.805 175.328 -0.337 0.000 1.360 94 H CA -1.194 54.752 56.048 -0.169 0.000 1.125 94 H CB 1.574 31.247 29.762 -0.149 0.000 1.844 94 H HN 0.664 nan 8.280 nan 0.000 0.529 95 F N -0.138 119.717 119.950 -0.158 0.000 2.611 95 F HA 0.492 4.985 4.527 -0.057 0.000 0.324 95 F C 0.226 176.025 175.800 -0.002 0.000 1.061 95 F CA -0.675 57.331 58.000 0.010 0.000 0.954 95 F CB 1.856 40.946 39.000 0.150 0.000 1.301 95 F HN 0.411 nan 8.300 nan 0.000 0.482 96 H N -0.067 119.307 119.070 0.506 0.000 2.572 96 H HA 0.420 4.950 4.556 -0.044 0.000 0.359 96 H C -1.449 174.210 175.328 0.552 0.000 1.134 96 H CA -0.894 55.356 56.048 0.336 0.000 1.187 96 H CB 2.289 32.204 29.762 0.254 0.000 1.597 96 H HN 0.819 nan 8.280 nan 0.000 0.524 97 W N 1.034 122.568 121.300 0.390 0.000 3.025 97 W HA 0.644 5.263 4.660 -0.067 0.000 0.343 97 W C -0.944 175.775 176.519 0.333 0.000 1.246 97 W CA -1.323 56.216 57.345 0.322 0.000 1.178 97 W CB 0.473 30.153 29.460 0.368 0.000 1.463 97 W HN 0.711 nan 8.180 nan 0.000 0.578 98 G N -0.146 108.934 108.800 0.467 0.000 2.552 98 G HA2 0.421 4.351 3.960 -0.050 0.000 0.318 98 G HA3 0.421 4.351 3.960 -0.050 0.000 0.318 98 G C 0.330 175.457 174.900 0.379 0.000 1.240 98 G CA -0.397 44.928 45.100 0.376 0.000 1.002 98 G HN 0.969 nan 8.290 nan 0.000 0.493 99 S N -1.370 114.509 115.700 0.298 0.000 2.496 99 S HA 0.245 4.685 4.470 -0.050 0.000 0.224 99 S C 0.679 175.384 174.600 0.175 0.000 0.996 99 S CA 0.179 58.517 58.200 0.229 0.000 0.927 99 S CB -0.295 63.021 63.200 0.193 0.000 0.774 99 S HN 0.314 nan 8.310 nan 0.000 0.524 100 L N 0.591 121.910 121.223 0.160 0.000 2.393 100 L HA 0.489 4.799 4.340 -0.050 0.000 0.260 100 L C -0.159 176.762 176.870 0.085 0.000 1.002 100 L CA -0.879 54.023 54.840 0.104 0.000 0.818 100 L CB 1.702 43.814 42.059 0.088 0.000 1.369 100 L HN -0.188 nan 8.230 nan 0.000 0.412 101 D N 1.226 121.656 120.400 0.050 0.000 2.264 101 D HA -0.061 4.549 4.640 -0.050 0.000 0.208 101 D C 1.670 177.972 176.300 0.004 0.000 0.966 101 D CA 1.121 55.140 54.000 0.032 0.000 0.864 101 D CB 0.160 40.968 40.800 0.014 0.000 0.933 101 D HN 0.789 nan 8.370 nan 0.000 0.499 102 G N 0.015 108.810 108.800 -0.009 0.000 3.181 102 G HA2 0.028 3.958 3.960 -0.050 0.000 0.219 102 G HA3 0.028 3.958 3.960 -0.050 0.000 0.219 102 G C 0.358 175.204 174.900 -0.090 0.000 1.182 102 G CA -0.114 44.954 45.100 -0.054 0.000 0.791 102 G HN 0.320 nan 8.290 nan 0.000 0.537 103 Q N -3.174 116.575 119.800 -0.084 0.000 2.534 103 Q HA 0.610 4.920 4.340 -0.050 0.000 0.290 103 Q C 0.112 175.963 176.000 -0.248 0.000 0.991 103 Q CA -0.518 55.139 55.803 -0.243 0.000 0.783 103 Q CB 1.516 30.165 28.738 -0.148 0.000 1.470 103 Q HN 0.396 nan 8.270 nan 0.000 0.406 104 G N 0.560 108.939 108.800 -0.703 0.000 3.211 104 G HA2 -0.176 3.754 3.960 -0.050 0.000 0.202 104 G HA3 -0.176 3.754 3.960 -0.050 0.000 0.202 104 G C 0.078 174.806 174.900 -0.286 0.000 1.035 104 G CA 0.069 44.915 45.100 -0.424 0.000 0.846 104 G HN 1.138 nan 8.290 nan 0.000 0.464 105 S N 0.529 116.122 115.700 -0.178 0.000 2.593 105 S HA 0.590 5.031 4.470 -0.050 0.000 0.269 105 S C 0.855 175.447 174.600 -0.014 0.000 1.334 105 S CA 0.626 58.884 58.200 0.097 0.000 1.015 105 S CB 2.033 65.455 63.200 0.370 0.000 0.912 105 S HN 0.381 nan 8.310 nan 0.000 0.541 106 E N 0.804 121.095 120.200 0.152 0.000 2.065 106 E HA 0.029 4.349 4.350 -0.050 0.000 0.191 106 E C -0.088 176.500 176.600 -0.021 0.000 0.960 106 E CA 0.427 56.872 56.400 0.075 0.000 0.824 106 E CB -0.282 29.405 29.700 -0.021 0.000 0.793 106 E HN 0.784 nan 8.360 nan 0.000 0.459 107 H N 0.877 120.047 119.070 0.166 0.000 2.771 107 H HA 0.075 4.601 4.556 -0.050 0.000 0.364 107 H C 0.206 175.687 175.328 0.256 0.000 1.133 107 H CA 0.644 56.809 56.048 0.195 0.000 1.423 107 H CB 0.673 30.587 29.762 0.254 0.000 1.425 107 H HN 0.069 nan 8.280 nan 0.000 0.606 108 T N -1.211 113.463 114.554 0.199 0.000 2.916 108 T HA 0.631 4.951 4.350 -0.050 0.000 0.292 108 T C -0.810 173.870 174.700 -0.033 0.000 1.055 108 T CA -1.037 61.081 62.100 0.030 0.000 1.009 108 T CB 1.294 70.134 68.868 -0.046 0.000 1.118 108 T HN 0.280 nan 8.240 nan 0.000 0.497 109 V N 2.342 122.181 119.914 -0.125 0.000 2.376 109 V HA 0.348 4.438 4.120 -0.050 0.000 0.287 109 V C -0.582 175.436 176.094 -0.127 0.000 1.015 109 V CA -0.684 61.523 62.300 -0.155 0.000 0.834 109 V CB 0.795 32.559 31.823 -0.098 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 4.781 125.109 120.400 -0.120 0.000 2.708 110 D HA -0.185 4.425 4.640 -0.050 0.000 0.236 110 D C 1.079 177.334 176.300 -0.074 0.000 1.146 110 D CA 0.980 54.938 54.000 -0.070 0.000 0.662 110 D CB -0.453 40.330 40.800 -0.027 0.000 1.059 110 D HN 0.826 nan 8.370 nan 0.000 0.428 111 K N -2.920 117.428 120.400 -0.087 0.000 3.547 111 K HA -0.235 4.055 4.320 -0.050 0.000 0.309 111 K C 0.259 176.786 176.600 -0.121 0.000 1.324 111 K CA 1.222 57.458 56.287 -0.085 0.000 0.988 111 K CB -1.457 31.006 32.500 -0.061 0.000 1.261 111 K HN 0.465 nan 8.250 nan 0.000 0.444 112 K N 2.078 122.379 120.400 -0.165 0.000 2.368 112 K HA 0.166 4.456 4.320 -0.050 0.000 0.282 112 K C 0.247 176.657 176.600 -0.316 0.000 1.035 112 K CA 0.184 56.313 56.287 -0.263 0.000 0.973 112 K CB 0.619 32.911 32.500 -0.347 0.000 0.957 112 K HN 0.039 nan 8.250 nan 0.000 0.474 113 K N 2.623 122.829 120.400 -0.323 0.000 2.156 113 K HA 0.241 4.531 4.320 -0.050 0.000 0.271 113 K C -0.759 175.608 176.600 -0.388 0.000 0.995 113 K CA -0.575 55.537 56.287 -0.291 0.000 0.890 113 K CB 0.843 33.172 32.500 -0.285 0.000 1.073 113 K HN 0.347 nan 8.250 nan 0.000 0.454 114 Y N -0.143 120.054 120.300 -0.172 0.000 2.458 114 Y HA 0.205 4.725 4.550 -0.051 0.000 0.322 114 Y C 1.360 177.244 175.900 -0.027 0.000 1.259 114 Y CA -0.331 57.725 58.100 -0.074 0.000 1.302 114 Y CB 1.194 39.659 38.460 0.008 0.000 1.314 114 Y HN 0.738 nan 8.280 nan 0.000 0.509 115 A N 0.983 123.924 122.820 0.202 0.000 2.015 115 A HA 0.361 4.651 4.320 -0.050 0.000 0.219 115 A C 0.786 178.506 177.584 0.226 0.000 1.163 115 A CA 1.588 53.712 52.037 0.145 0.000 0.646 115 A CB -0.514 18.553 19.000 0.111 0.000 0.806 115 A HN 0.762 nan 8.150 nan 0.000 0.448 116 A N -1.729 121.277 122.820 0.309 0.000 2.564 116 A HA 0.661 4.951 4.320 -0.050 0.000 0.291 116 A C -1.049 176.789 177.584 0.424 0.000 1.102 116 A CA -0.224 52.063 52.037 0.416 0.000 0.660 116 A CB 0.703 19.993 19.000 0.483 0.000 1.283 116 A HN 0.220 nan 8.150 nan 0.000 0.430 117 E N 0.017 120.480 120.200 0.437 0.000 2.290 117 E HA 0.504 4.824 4.350 -0.050 0.000 0.274 117 E C -2.000 174.683 176.600 0.138 0.000 0.889 117 E CA -0.658 55.901 56.400 0.265 0.000 0.760 117 E CB 1.757 31.582 29.700 0.209 0.000 1.206 117 E HN 0.772 nan 8.360 nan 0.000 0.419 118 L N 4.657 125.886 121.223 0.009 0.000 2.292 118 L HA 0.406 4.716 4.340 -0.050 0.000 0.284 118 L C -1.424 175.340 176.870 -0.176 0.000 1.065 118 L CA -0.023 54.613 54.840 -0.339 0.000 0.806 118 L CB 0.858 42.722 42.059 -0.326 0.000 1.175 118 L HN 0.625 nan 8.230 nan 0.000 0.431 119 H N 5.615 124.506 119.070 -0.298 0.000 2.638 119 H HA 0.444 4.969 4.556 -0.051 0.000 0.317 119 H C -1.008 174.189 175.328 -0.219 0.000 1.006 119 H CA -0.862 55.076 56.048 -0.185 0.000 1.222 119 H CB 1.275 30.923 29.762 -0.190 0.000 1.419 119 H HN 0.498 nan 8.280 nan 0.000 0.489 120 L N 4.686 125.938 121.223 0.048 0.000 2.255 120 L HA 0.250 4.560 4.340 -0.050 0.000 0.289 120 L C -0.399 176.435 176.870 -0.060 0.000 1.046 120 L CA -0.625 54.221 54.840 0.011 0.000 0.816 120 L CB 1.005 43.115 42.059 0.085 0.000 1.197 120 L HN 0.358 nan 8.230 nan 0.000 0.427 121 V N 2.945 122.785 119.914 -0.123 0.000 2.407 121 V HA 0.382 4.472 4.120 -0.050 0.000 0.278 121 V C -0.479 175.523 176.094 -0.153 0.000 1.037 121 V CA -0.636 61.656 62.300 -0.014 0.000 0.900 121 V CB 0.956 32.878 31.823 0.164 0.000 0.983 121 V HN 0.643 nan 8.190 nan 0.000 0.459 122 H N 3.383 122.552 119.070 0.166 0.000 2.690 122 H HA 0.662 5.189 4.556 -0.047 0.000 0.368 122 H C -0.790 174.774 175.328 0.393 0.000 1.150 122 H CA -0.701 55.467 56.048 0.200 0.000 1.174 122 H CB 1.628 31.452 29.762 0.102 0.000 1.684 122 H HN 0.784 nan 8.280 nan 0.000 0.538 123 W N 1.162 122.703 121.300 0.402 0.000 2.844 123 W HA 0.443 5.073 4.660 -0.051 0.000 0.340 123 W C -0.837 175.703 176.519 0.034 0.000 1.093 123 W CA -0.890 56.622 57.345 0.279 0.000 1.212 123 W CB 1.092 30.710 29.460 0.262 0.000 1.422 123 W HN 0.447 nan 8.180 nan 0.000 0.515 124 N N 2.902 121.593 118.700 -0.015 0.000 2.431 124 N HA 0.035 4.745 4.740 -0.050 0.000 0.265 124 N C 0.539 175.929 175.510 -0.201 0.000 1.184 124 N CA 0.472 53.132 53.050 -0.649 0.000 0.943 124 N CB 1.018 39.135 38.487 -0.616 0.000 1.080 124 N HN 0.531 nan 8.380 nan 0.000 0.477 128 Y N 1.751 122.102 120.300 0.084 0.000 2.457 128 Y HA 0.350 4.870 4.550 -0.050 0.000 0.263 128 Y C 1.834 177.782 175.900 0.080 0.000 1.164 128 Y CA 0.610 58.749 58.100 0.065 0.000 1.274 128 Y CB 0.953 39.431 38.460 0.029 0.000 1.097 128 Y HN 0.481 nan 8.280 nan 0.000 0.523 129 G N 0.658 109.646 108.800 0.315 0.000 2.550 129 G HA2 -0.346 3.584 3.960 -0.050 0.000 0.233 129 G HA3 -0.346 3.584 3.960 -0.050 0.000 0.233 129 G C -0.059 174.860 174.900 0.032 0.000 1.170 129 G CA 0.670 45.906 45.100 0.227 0.000 0.693 129 G HN 0.525 nan 8.290 nan 0.000 0.512 130 D N -2.110 118.104 120.400 -0.310 0.000 2.599 130 D HA 0.563 5.173 4.640 -0.050 0.000 0.252 130 D C 0.528 176.298 176.300 -0.883 0.000 1.232 130 D CA -0.321 53.209 54.000 -0.783 0.000 0.819 130 D CB 0.083 40.687 40.800 -0.325 0.000 1.401 130 D HN 0.238 nan 8.370 nan 0.000 0.429 131 F N 1.225 120.448 119.950 -1.211 0.000 2.126 131 F HA 0.060 4.560 4.527 -0.045 0.000 0.299 131 F C 2.157 177.754 175.800 -0.338 0.000 1.096 131 F CA 2.408 59.951 58.000 -0.762 0.000 1.255 131 F CB -0.346 38.290 39.000 -0.606 0.000 0.997 131 F HN 0.541 nan 8.300 nan 0.000 0.479 132 G N 0.332 109.037 108.800 -0.159 0.000 2.432 132 G HA2 -0.228 3.702 3.960 -0.050 0.000 0.219 132 G HA3 -0.228 3.702 3.960 -0.050 0.000 0.219 132 G C 1.748 176.520 174.900 -0.213 0.000 1.135 132 G CA 0.680 45.693 45.100 -0.145 0.000 0.767 132 G HN 0.207 nan 8.290 nan 0.000 0.550 133 K N 0.786 121.060 120.400 -0.209 0.000 2.116 133 K HA 0.161 4.451 4.320 -0.050 0.000 0.203 133 K C 2.891 179.320 176.600 -0.284 0.000 1.052 133 K CA 0.984 57.158 56.287 -0.190 0.000 0.952 133 K CB -0.640 31.802 32.500 -0.097 0.000 0.729 133 K HN 0.244 nan 8.250 nan 0.000 0.446 134 A N 1.696 124.355 122.820 -0.268 0.000 1.933 134 A HA -0.134 4.156 4.320 -0.050 0.000 0.218 134 A C 2.274 179.648 177.584 -0.351 0.000 1.175 134 A CA 1.951 53.847 52.037 -0.235 0.000 0.628 134 A CB -0.840 18.170 19.000 0.016 0.000 0.814 134 A HN 0.171 nan 8.150 nan 0.000 0.444 135 V N -2.584 117.052 119.914 -0.462 0.000 3.241 135 V HA -0.152 3.938 4.120 -0.050 0.000 0.269 135 V C 1.495 177.436 176.094 -0.254 0.000 1.151 135 V CA 1.901 63.970 62.300 -0.386 0.000 1.158 135 V CB -1.031 30.523 31.823 -0.449 0.000 0.764 135 V HN 0.633 nan 8.190 nan 0.000 0.508 136 Q N 0.131 119.771 119.800 -0.266 0.000 2.320 136 Q HA 0.213 4.523 4.340 -0.050 0.000 0.201 136 Q C -0.090 175.766 176.000 -0.239 0.000 0.910 136 Q CA 0.074 55.751 55.803 -0.211 0.000 0.946 136 Q CB 0.300 28.925 28.738 -0.189 0.000 1.062 136 Q HN 0.656 nan 8.270 nan 0.000 0.503 137 Q N 0.051 119.666 119.800 -0.308 0.000 2.377 137 Q HA 0.228 4.538 4.340 -0.050 0.000 0.271 137 Q C -2.008 173.909 176.000 -0.138 0.000 1.077 137 Q CA -2.327 53.286 55.803 -0.317 0.000 0.820 137 Q CB 1.280 29.590 28.738 -0.712 0.000 1.347 137 Q HN -0.110 nan 8.270 nan 0.000 0.444 138 P HA -0.111 nan 4.420 nan 0.000 0.223 138 P C 0.089 177.417 177.300 0.048 0.000 1.151 138 P CA 1.186 64.288 63.100 0.003 0.000 0.787 138 P CB 0.374 32.087 31.700 0.022 0.000 0.788 139 D N -1.474 118.988 120.400 0.103 0.000 2.670 139 D HA 0.151 4.761 4.640 -0.050 0.000 0.255 139 D C 1.492 177.982 176.300 0.315 0.000 1.286 139 D CA -0.532 53.588 54.000 0.200 0.000 0.830 139 D CB -0.850 40.082 40.800 0.221 0.000 1.065 139 D HN 0.002 nan 8.370 nan 0.000 0.486 140 G N 0.159 109.071 108.800 0.185 0.000 2.430 140 G HA2 0.143 4.073 3.960 -0.050 0.000 0.216 140 G HA3 0.143 4.073 3.960 -0.050 0.000 0.216 140 G C 0.622 175.705 174.900 0.305 0.000 1.146 140 G CA 0.228 45.456 45.100 0.213 0.000 0.793 140 G HN 0.282 nan 8.290 nan 0.000 0.537 141 L N -0.139 121.234 121.223 0.249 0.000 2.341 141 L HA 0.744 5.054 4.340 -0.050 0.000 0.267 141 L C -0.692 176.234 176.870 0.093 0.000 1.009 141 L CA -1.131 53.858 54.840 0.248 0.000 0.819 141 L CB 2.433 44.527 42.059 0.058 0.000 1.323 141 L HN 0.046 nan 8.230 nan 0.000 0.425 142 A N 1.999 124.805 122.820 -0.025 0.000 2.353 142 A HA 0.721 5.011 4.320 -0.050 0.000 0.299 142 A C -1.101 176.345 177.584 -0.229 0.000 1.089 142 A CA -0.428 51.380 52.037 -0.381 0.000 0.736 142 A CB 1.500 20.009 19.000 -0.818 0.000 1.195 142 A HN 0.334 nan 8.150 nan 0.000 0.447 143 V N 3.405 123.022 119.914 -0.495 0.000 2.384 143 V HA 0.369 4.459 4.120 -0.050 0.000 0.287 143 V C -0.459 175.446 176.094 -0.316 0.000 1.020 143 V CA -0.528 61.477 62.300 -0.491 0.000 0.850 143 V CB 1.318 32.477 31.823 -1.106 0.000 0.987 143 V HN 0.804 nan 8.190 nan 0.000 0.436 144 L N 5.322 126.518 121.223 -0.044 0.000 2.260 144 L HA 0.772 5.082 4.340 -0.050 0.000 0.289 144 L C 0.586 177.527 176.870 0.117 0.000 1.057 144 L CA 0.424 55.271 54.840 0.012 0.000 0.811 144 L CB 0.682 42.766 42.059 0.042 0.000 1.184 144 L HN 0.707 nan 8.230 nan 0.000 0.429 145 G N 6.406 115.306 108.800 0.166 0.000 2.372 145 G HA2 0.648 4.578 3.960 -0.050 0.000 0.323 145 G HA3 0.648 4.578 3.960 -0.050 0.000 0.323 145 G C -0.956 173.902 174.900 -0.070 0.000 1.152 145 G CA -0.454 44.774 45.100 0.213 0.000 0.906 145 G HN 0.592 nan 8.290 nan 0.000 0.460 146 I N 1.632 122.133 120.570 -0.115 0.000 2.499 146 I HA 0.306 4.446 4.170 -0.050 0.000 0.288 146 I C -0.836 175.172 176.117 -0.183 0.000 1.048 146 I CA -0.661 60.540 61.300 -0.164 0.000 1.062 146 I CB 2.064 40.037 38.000 -0.044 0.000 1.238 146 I HN 0.240 nan 8.210 nan 0.000 0.426 147 F N 5.812 125.721 119.950 -0.068 0.000 2.418 147 F HA 0.384 4.881 4.527 -0.050 0.000 0.341 147 F C -0.022 175.714 175.800 -0.106 0.000 1.120 147 F CA -0.374 57.497 58.000 -0.215 0.000 1.232 147 F CB 0.607 39.089 39.000 -0.863 0.000 1.175 147 F HN 0.153 nan 8.300 nan 0.000 0.569 148 L N 3.201 124.566 121.223 0.236 0.000 2.333 148 L HA 0.424 4.734 4.340 -0.050 0.000 0.280 148 L C -0.266 176.764 176.870 0.266 0.000 1.004 148 L CA -0.755 54.214 54.840 0.215 0.000 0.820 148 L CB 1.586 43.779 42.059 0.223 0.000 1.247 148 L HN 0.578 nan 8.230 nan 0.000 0.416 149 K N 2.023 122.560 120.400 0.227 0.000 2.208 149 K HA 0.799 5.090 4.320 -0.050 0.000 0.247 149 K C -1.132 175.530 176.600 0.103 0.000 0.953 149 K CA -0.887 55.534 56.287 0.223 0.000 0.837 149 K CB 2.026 34.682 32.500 0.259 0.000 1.131 149 K HN 0.177 nan 8.250 nan 0.000 0.431 150 V N 1.888 121.840 119.914 0.063 0.000 2.432 150 V HA 0.488 4.578 4.120 -0.050 0.000 0.275 150 V C 0.539 176.643 176.094 0.017 0.000 1.043 150 V CA 0.622 62.932 62.300 0.017 0.000 0.925 150 V CB 0.367 32.189 31.823 -0.002 0.000 0.985 150 V HN 1.117 nan 8.190 nan 0.000 0.466 151 G N 3.591 112.395 108.800 0.007 0.000 3.074 151 G HA2 0.198 4.128 3.960 -0.050 0.000 0.127 151 G HA3 0.198 4.128 3.960 -0.050 0.000 0.127 151 G C -0.233 174.668 174.900 0.001 0.000 1.216 151 G CA -0.116 44.989 45.100 0.008 0.000 1.390 151 G HN 0.538 nan 8.290 nan 0.000 0.676 152 S N 0.881 116.585 115.700 0.007 0.000 2.585 152 S HA 0.588 5.028 4.470 -0.050 0.000 0.273 152 S C 0.727 175.328 174.600 0.002 0.000 1.339 152 S CA 0.209 58.411 58.200 0.004 0.000 1.028 152 S CB 1.232 64.438 63.200 0.010 0.000 0.906 152 S HN 1.189 nan 8.310 nan 0.000 0.528 153 A N 1.765 124.584 122.820 -0.002 0.000 2.425 153 A HA 0.359 4.649 4.320 -0.050 0.000 0.242 153 A C 0.219 177.812 177.584 0.015 0.000 1.077 153 A CA -0.113 51.923 52.037 -0.003 0.000 0.781 153 A CB 0.004 19.002 19.000 -0.002 0.000 1.020 153 A HN 0.577 nan 8.150 nan 0.000 0.494 154 K N 2.487 122.902 120.400 0.024 0.000 2.266 154 K HA 0.431 4.721 4.320 -0.050 0.000 0.274 154 K C -2.262 174.380 176.600 0.070 0.000 1.090 154 K CA -2.157 54.161 56.287 0.053 0.000 0.925 154 K CB 0.944 33.489 32.500 0.075 0.000 1.225 154 K HN 0.285 nan 8.250 nan 0.000 0.458 155 P HA -0.086 nan 4.420 nan 0.000 0.216 155 P C 0.836 178.202 177.300 0.111 0.000 1.150 155 P CA 0.999 64.141 63.100 0.070 0.000 0.837 155 P CB 0.309 32.038 31.700 0.048 0.000 0.786 156 G N -0.838 108.036 108.800 0.123 0.000 2.679 156 G HA2 -0.146 3.784 3.960 -0.050 0.000 0.212 156 G HA3 -0.146 3.784 3.960 -0.050 0.000 0.212 156 G C 1.237 176.342 174.900 0.343 0.000 1.137 156 G CA 0.089 45.292 45.100 0.173 0.000 0.787 156 G HN 0.226 nan 8.290 nan 0.000 0.534 157 L N -0.279 121.117 121.223 0.288 0.000 2.416 157 L HA 0.294 4.604 4.340 -0.050 0.000 0.216 157 L C 2.466 179.498 176.870 0.269 0.000 1.098 157 L CA 1.038 56.074 54.840 0.326 0.000 0.840 157 L CB 0.089 42.279 42.059 0.217 0.000 0.981 157 L HN 0.199 nan 8.230 nan 0.000 0.462 158 Q N -0.178 119.747 119.800 0.208 0.000 2.170 158 Q HA -0.172 4.138 4.340 -0.050 0.000 0.203 158 Q C 1.986 178.093 176.000 0.178 0.000 0.976 158 Q CA 1.511 57.400 55.803 0.144 0.000 0.858 158 Q CB -0.042 28.755 28.738 0.099 0.000 0.907 158 Q HN 0.235 nan 8.270 nan 0.000 0.433 159 K N -0.560 120.009 120.400 0.280 0.000 2.147 159 K HA -0.063 4.227 4.320 -0.050 0.000 0.205 159 K C 1.947 178.751 176.600 0.341 0.000 1.049 159 K CA 1.076 57.545 56.287 0.304 0.000 0.936 159 K CB -0.313 32.417 32.500 0.384 0.000 0.722 159 K HN 0.171 nan 8.250 nan 0.000 0.446 160 V N 0.883 120.966 119.914 0.281 0.000 2.270 160 V HA -0.198 3.892 4.120 -0.050 0.000 0.245 160 V C 2.496 178.521 176.094 -0.114 0.000 1.043 160 V CA 1.307 63.608 62.300 0.000 0.000 1.014 160 V CB -0.442 31.418 31.823 0.062 0.000 0.645 160 V HN -0.041 nan 8.190 nan 0.000 0.447 161 V N 0.276 120.189 119.914 -0.002 0.000 2.324 161 V HA -0.304 3.786 4.120 -0.050 0.000 0.250 161 V C 2.275 178.327 176.094 -0.071 0.000 1.060 161 V CA 2.318 64.595 62.300 -0.038 0.000 1.042 161 V CB -0.724 31.103 31.823 0.008 0.000 0.650 161 V HN 0.559 nan 8.190 nan 0.000 0.450 162 D N -0.727 119.669 120.400 -0.008 0.000 2.263 162 D HA -0.105 4.505 4.640 -0.050 0.000 0.208 162 D C 1.856 178.140 176.300 -0.028 0.000 0.971 162 D CA 1.053 55.051 54.000 -0.002 0.000 0.867 162 D CB 0.087 40.914 40.800 0.045 0.000 0.929 162 D HN 0.374 nan 8.370 nan 0.000 0.492 163 V N 0.365 120.242 119.914 -0.061 0.000 3.608 163 V HA 0.035 4.125 4.120 -0.050 0.000 0.269 163 V C 2.013 177.983 176.094 -0.206 0.000 1.245 163 V CA 0.252 62.495 62.300 -0.096 0.000 1.138 163 V CB -0.044 31.749 31.823 -0.050 0.000 0.841 163 V HN 0.123 nan 8.190 nan 0.000 0.451 164 L N 0.880 121.938 121.223 -0.275 0.000 2.131 164 L HA -0.166 4.144 4.340 -0.050 0.000 0.210 164 L C 2.265 179.012 176.870 -0.204 0.000 1.092 164 L CA 2.018 56.653 54.840 -0.342 0.000 0.759 164 L CB -0.839 40.977 42.059 -0.405 0.000 0.903 164 L HN 0.515 nan 8.230 nan 0.000 0.435 165 D N -1.128 119.191 120.400 -0.135 0.000 2.228 165 D HA -0.188 4.422 4.640 -0.050 0.000 0.203 165 D C 1.868 178.119 176.300 -0.081 0.000 0.988 165 D CA 1.274 55.221 54.000 -0.089 0.000 0.864 165 D CB -0.349 40.414 40.800 -0.061 0.000 0.928 165 D HN 0.085 nan 8.370 nan 0.000 0.469 166 S N -0.469 115.176 115.700 -0.093 0.000 2.558 166 S HA 0.139 4.579 4.470 -0.050 0.000 0.217 166 S C 1.278 175.826 174.600 -0.086 0.000 0.975 166 S CA 0.041 58.196 58.200 -0.075 0.000 0.912 166 S CB -0.287 62.874 63.200 -0.064 0.000 0.776 166 S HN 0.566 nan 8.310 nan 0.000 0.526 167 I N -1.652 118.847 120.570 -0.119 0.000 3.176 167 I HA 0.466 4.606 4.170 -0.050 0.000 0.339 167 I C 0.872 176.935 176.117 -0.090 0.000 1.505 167 I CA -0.455 60.779 61.300 -0.110 0.000 0.969 167 I CB 0.394 38.305 38.000 -0.150 0.000 1.636 167 I HN -0.152 nan 8.210 nan 0.000 0.523 168 K N 1.636 121.994 120.400 -0.069 0.000 2.097 168 K HA -0.033 4.257 4.320 -0.050 0.000 0.206 168 K C 0.724 177.309 176.600 -0.025 0.000 1.049 168 K CA 1.827 58.084 56.287 -0.050 0.000 0.933 168 K CB 0.129 32.607 32.500 -0.037 0.000 0.717 168 K HN 0.705 nan 8.250 nan 0.000 0.442 169 T N -1.659 112.882 114.554 -0.021 0.000 2.932 169 T HA 0.246 4.566 4.350 -0.050 0.000 0.289 169 T C -0.683 174.010 174.700 -0.011 0.000 1.039 169 T CA -1.110 60.986 62.100 -0.007 0.000 1.024 169 T CB 1.856 70.721 68.868 -0.005 0.000 1.090 169 T HN 0.068 nan 8.240 nan 0.000 0.496 170 K N 0.221 120.616 120.400 -0.008 0.000 2.511 170 K HA 0.298 4.588 4.320 -0.050 0.000 0.280 170 K C 1.400 177.980 176.600 -0.034 0.000 1.008 170 K CA 1.366 57.636 56.287 -0.027 0.000 1.050 170 K CB -0.671 31.802 32.500 -0.046 0.000 0.889 170 K HN 1.143 nan 8.250 nan 0.000 0.484 171 G N 3.000 111.777 108.800 -0.037 0.000 2.213 171 G HA2 -0.199 3.731 3.960 -0.050 0.000 0.236 171 G HA3 -0.199 3.731 3.960 -0.050 0.000 0.236 171 G C -0.311 174.570 174.900 -0.032 0.000 0.991 171 G CA -0.145 44.934 45.100 -0.035 0.000 0.629 171 G HN 0.543 nan 8.290 nan 0.000 0.517 172 K N 1.474 121.854 120.400 -0.033 0.000 2.218 172 K HA 0.599 4.889 4.320 -0.050 0.000 0.276 172 K C 0.526 177.098 176.600 -0.047 0.000 1.022 172 K CA 0.559 56.824 56.287 -0.038 0.000 0.946 172 K CB 1.525 34.000 32.500 -0.041 0.000 1.000 172 K HN 0.739 nan 8.250 nan 0.000 0.468 173 S N -0.092 115.580 115.700 -0.048 0.000 2.632 173 S HA 0.883 5.323 4.470 -0.050 0.000 0.289 173 S C -1.045 173.523 174.600 -0.053 0.000 1.115 173 S CA -0.958 57.208 58.200 -0.057 0.000 0.889 173 S CB 2.220 65.392 63.200 -0.047 0.000 1.116 173 S HN 0.612 nan 8.310 nan 0.000 0.486 174 A N 0.676 123.462 122.820 -0.056 0.000 2.549 174 A HA 0.647 4.937 4.320 -0.050 0.000 0.297 174 A C -0.940 176.651 177.584 0.011 0.000 1.061 174 A CA -0.690 51.331 52.037 -0.026 0.000 0.690 174 A CB 1.251 20.232 19.000 -0.031 0.000 1.287 174 A HN 0.920 nan 8.150 nan 0.000 0.402 175 D N 0.207 120.625 120.400 0.030 0.000 2.472 175 D HA 0.168 4.778 4.640 -0.050 0.000 0.237 175 D C -1.215 175.177 176.300 0.153 0.000 1.141 175 D CA 0.903 54.934 54.000 0.051 0.000 0.875 175 D CB 0.347 41.160 40.800 0.023 0.000 1.192 175 D HN 0.349 nan 8.370 nan 0.000 0.450 176 F N 2.828 122.724 119.950 -0.091 0.000 2.706 176 F HA 0.098 4.602 4.527 -0.039 0.000 0.365 176 F C -0.217 175.537 175.800 -0.077 0.000 1.469 176 F CA -0.459 57.484 58.000 -0.096 0.000 1.110 176 F CB 0.329 39.233 39.000 -0.160 0.000 1.893 176 F HN 0.175 nan 8.300 nan 0.000 0.573 177 T N -1.606 112.860 114.554 -0.146 0.000 2.874 177 T HA 0.277 4.597 4.350 -0.050 0.000 0.281 177 T C 0.585 175.183 174.700 -0.170 0.000 0.994 177 T CA -0.386 61.638 62.100 -0.127 0.000 1.015 177 T CB 1.120 69.948 68.868 -0.067 0.000 1.028 177 T HN 0.393 nan 8.240 nan 0.000 0.523 178 N N -0.719 117.931 118.700 -0.082 0.000 2.747 178 N HA -0.178 4.532 4.740 -0.050 0.000 0.249 178 N C -0.886 174.596 175.510 -0.047 0.000 1.107 178 N CA 0.425 53.444 53.050 -0.053 0.000 0.707 178 N CB -1.545 36.907 38.487 -0.058 0.000 1.054 178 N HN 0.723 nan 8.380 nan 0.000 0.555 179 F N 1.853 121.699 119.950 -0.173 0.000 2.408 179 F HA 0.330 4.832 4.527 -0.042 0.000 0.344 179 F C 0.327 176.209 175.800 0.138 0.000 1.112 179 F CA -0.971 56.983 58.000 -0.077 0.000 1.096 179 F CB 0.889 39.825 39.000 -0.106 0.000 1.129 179 F HN -0.125 nan 8.300 nan 0.000 0.486 180 D N 8.409 128.369 120.400 -0.733 0.000 2.443 180 D HA 0.278 4.888 4.640 -0.050 0.000 0.221 180 D C -1.830 174.145 176.300 -0.541 0.000 1.097 180 D CA -2.478 51.275 54.000 -0.412 0.000 0.865 180 D CB 1.532 42.177 40.800 -0.258 0.000 1.034 180 D HN 0.293 nan 8.370 nan 0.000 0.511 181 P HA -0.046 nan 4.420 nan 0.000 0.234 181 P C 1.039 178.393 177.300 0.089 0.000 1.167 181 P CA 0.274 63.425 63.100 0.085 0.000 0.763 181 P CB 0.421 32.172 31.700 0.085 0.000 0.835 182 R N -0.059 120.500 120.500 0.098 0.000 2.152 182 R HA -0.031 4.279 4.340 -0.050 0.000 0.232 182 R C 2.438 178.755 176.300 0.027 0.000 1.117 182 R CA 1.314 57.474 56.100 0.100 0.000 0.981 182 R CB -1.051 29.288 30.300 0.064 0.000 0.870 182 R HN 0.236 nan 8.270 nan 0.000 0.451 183 G N 0.359 109.145 108.800 -0.023 0.000 2.708 183 G HA2 -0.113 3.817 3.960 -0.050 0.000 0.210 183 G HA3 -0.113 3.817 3.960 -0.050 0.000 0.210 183 G C 1.143 176.085 174.900 0.070 0.000 1.141 183 G CA 0.151 45.254 45.100 0.005 0.000 0.788 183 G HN 0.187 nan 8.290 nan 0.000 0.531 184 L N -0.180 121.091 121.223 0.081 0.000 2.640 184 L HA 0.380 4.690 4.340 -0.050 0.000 0.230 184 L C 0.568 177.470 176.870 0.054 0.000 1.123 184 L CA -0.179 54.716 54.840 0.091 0.000 0.900 184 L CB 0.098 42.182 42.059 0.043 0.000 1.146 184 L HN 0.070 nan 8.230 nan 0.000 0.484 185 L N 1.183 122.428 121.223 0.036 0.000 2.357 185 L HA 0.391 4.701 4.340 -0.050 0.000 0.273 185 L C -1.895 174.979 176.870 0.007 0.000 1.080 185 L CA -1.855 52.991 54.840 0.011 0.000 0.803 185 L CB 0.772 42.825 42.059 -0.010 0.000 1.174 185 L HN -0.163 nan 8.230 nan 0.000 0.443 186 P HA 0.133 nan 4.420 nan 0.000 0.279 186 P C 0.004 177.288 177.300 -0.026 0.000 1.282 186 P CA -0.397 62.697 63.100 -0.010 0.000 0.788 186 P CB 1.047 32.738 31.700 -0.015 0.000 1.139 187 E N -0.686 119.496 120.200 -0.029 0.000 2.072 187 E HA -0.066 4.254 4.350 -0.050 0.000 0.191 187 E C 0.829 177.397 176.600 -0.053 0.000 0.985 187 E CA 1.004 57.382 56.400 -0.037 0.000 0.801 187 E CB -0.126 29.552 29.700 -0.036 0.000 0.750 187 E HN 0.332 nan 8.360 nan 0.000 0.452 188 S N -0.260 115.397 115.700 -0.070 0.000 2.554 188 S HA 0.245 4.685 4.470 -0.050 0.000 0.278 188 S C 0.341 174.888 174.600 -0.090 0.000 1.242 188 S CA -0.554 57.590 58.200 -0.094 0.000 1.051 188 S CB 0.672 63.786 63.200 -0.144 0.000 0.986 188 S HN 0.155 nan 8.310 nan 0.000 0.502 189 L N 2.897 124.077 121.223 -0.072 0.000 2.872 189 L HA 0.312 4.622 4.340 -0.050 0.000 0.245 189 L C -0.208 176.680 176.870 0.030 0.000 1.211 189 L CA -0.332 54.490 54.840 -0.030 0.000 1.013 189 L CB -0.048 41.996 42.059 -0.026 0.000 1.326 189 L HN 0.531 nan 8.230 nan 0.000 0.525 190 D N 1.284 121.615 120.400 -0.115 0.000 2.443 190 D HA 0.181 4.791 4.640 -0.050 0.000 0.239 190 D C -0.421 175.771 176.300 -0.179 0.000 1.136 190 D CA 0.786 54.650 54.000 -0.227 0.000 0.879 190 D CB 0.626 41.037 40.800 -0.648 0.000 1.195 190 D HN 0.142 nan 8.370 nan 0.000 0.443 191 Y N -1.361 118.873 120.300 -0.111 0.000 2.625 191 Y HA 0.619 5.140 4.550 -0.049 0.000 0.338 191 Y C -1.404 174.493 175.900 -0.004 0.000 1.123 191 Y CA -1.468 56.580 58.100 -0.088 0.000 1.046 191 Y CB 1.035 39.490 38.460 -0.008 0.000 1.299 191 Y HN 0.228 nan 8.280 nan 0.000 0.464 192 W N 0.872 122.430 121.300 0.431 0.000 2.627 192 W HA 0.640 5.270 4.660 -0.051 0.000 0.339 192 W C -0.702 176.070 176.519 0.423 0.000 1.058 192 W CA -0.750 56.795 57.345 0.333 0.000 1.223 192 W CB 2.279 31.904 29.460 0.276 0.000 1.389 192 W HN 0.723 nan 8.180 nan 0.000 0.541 193 T N 2.247 117.161 114.554 0.600 0.000 2.916 193 T HA 0.656 4.976 4.350 -0.050 0.000 0.305 193 T C -1.708 173.262 174.700 0.449 0.000 1.119 193 T CA -0.230 62.143 62.100 0.454 0.000 1.008 193 T CB 1.425 70.511 68.868 0.363 0.000 1.129 193 T HN 0.337 nan 8.240 nan 0.000 0.480 194 Y N 1.704 122.147 120.300 0.238 0.000 2.677 194 Y HA 0.772 5.291 4.550 -0.051 0.000 0.334 194 Y C -3.288 172.747 175.900 0.225 0.000 1.196 194 Y CA -2.497 55.721 58.100 0.197 0.000 1.059 194 Y CB 0.647 39.208 38.460 0.168 0.000 1.315 194 Y HN 0.397 nan 8.280 nan 0.000 0.455 195 P HA 0.522 nan 4.420 nan 0.000 0.293 195 P C -0.488 176.902 177.300 0.150 0.000 1.300 195 P CA 0.349 63.486 63.100 0.063 0.000 0.792 195 P CB 1.911 33.682 31.700 0.118 0.000 0.925 196 G N 1.719 110.600 108.800 0.136 0.000 3.003 196 G HA2 0.649 4.579 3.960 -0.050 0.000 0.243 196 G HA3 0.649 4.579 3.960 -0.050 0.000 0.243 196 G C -1.008 174.066 174.900 0.289 0.000 1.176 196 G CA -0.387 44.910 45.100 0.327 0.000 0.812 196 G HN 0.640 nan 8.290 nan 0.000 0.584 197 S N -1.336 114.611 115.700 0.412 0.000 2.661 197 S HA 0.703 5.143 4.470 -0.050 0.000 0.285 197 S C -0.467 174.361 174.600 0.381 0.000 1.138 197 S CA -0.750 57.617 58.200 0.278 0.000 0.855 197 S CB 1.135 64.445 63.200 0.184 0.000 1.136 197 S HN 0.645 nan 8.310 nan 0.000 0.484 198 L N 1.665 123.006 121.223 0.198 0.000 2.514 198 L HA 0.195 4.505 4.340 -0.050 0.000 0.280 198 L C 1.800 178.789 176.870 0.197 0.000 1.223 198 L CA 0.214 55.172 54.840 0.196 0.000 0.864 198 L CB 0.365 42.457 42.059 0.054 0.000 1.118 198 L HN 1.092 nan 8.230 nan 0.000 0.494 199 T N -3.279 111.431 114.554 0.260 0.000 3.086 199 T HA 0.071 4.391 4.350 -0.050 0.000 0.250 199 T C 0.544 175.323 174.700 0.133 0.000 1.074 199 T CA 0.134 62.364 62.100 0.216 0.000 0.988 199 T CB -0.261 68.746 68.868 0.232 0.000 0.988 199 T HN 0.734 nan 8.240 nan 0.000 0.530 200 T N -0.817 113.668 114.554 -0.115 0.000 2.907 200 T HA 0.632 4.952 4.350 -0.050 0.000 0.292 200 T C -3.383 170.693 174.700 -1.041 0.000 1.043 200 T CA -2.532 59.149 62.100 -0.698 0.000 1.003 200 T CB 1.669 70.249 68.868 -0.478 0.000 1.084 200 T HN -0.228 nan 8.240 nan 0.000 0.483 201 P HA 0.107 nan 4.420 nan 0.000 0.263 201 P C -1.723 174.915 177.300 -1.103 0.000 1.175 201 P CA -0.876 61.072 63.100 -1.921 0.000 0.761 201 P CB 0.099 29.887 31.700 -3.188 0.000 0.794 202 P HA 0.129 nan 4.420 nan 0.000 0.257 202 P C 0.166 177.251 177.300 -0.359 0.000 1.281 202 P CA 0.123 62.859 63.100 -0.608 0.000 0.826 202 P CB 0.078 31.686 31.700 -0.154 0.000 1.237 203 L N -2.633 118.380 121.223 -0.349 0.000 4.089 203 L HA -0.200 4.110 4.340 -0.050 0.000 0.408 203 L C 0.302 177.147 176.870 -0.042 0.000 1.184 203 L CA 0.060 54.805 54.840 -0.158 0.000 0.947 203 L CB -2.240 39.749 42.059 -0.116 0.000 2.066 203 L HN 0.080 nan 8.230 nan 0.000 0.851 204 L N 0.688 121.880 121.223 -0.051 0.000 2.461 204 L HA 0.056 4.366 4.340 -0.050 0.000 0.272 204 L C 1.237 178.112 176.870 0.009 0.000 1.197 204 L CA 0.369 55.195 54.840 -0.024 0.000 0.836 204 L CB 0.296 42.321 42.059 -0.057 0.000 1.105 204 L HN 0.131 nan 8.230 nan 0.000 0.477 205 E N 2.092 122.302 120.200 0.016 0.000 2.028 205 E HA 0.085 4.405 4.350 -0.050 0.000 0.275 205 E C 0.161 176.771 176.600 0.017 0.000 1.171 205 E CA -0.236 56.190 56.400 0.043 0.000 1.186 205 E CB 0.142 29.873 29.700 0.052 0.000 1.256 205 E HN 0.727 nan 8.360 nan 0.000 0.474 206 C N -1.345 117.956 119.300 0.001 0.000 3.642 206 C HA 0.378 4.808 4.460 -0.050 0.000 0.305 206 C C 0.478 175.450 174.990 -0.031 0.000 1.492 206 C CA -0.597 58.402 59.018 -0.031 0.000 1.809 206 C CB -0.809 26.879 27.740 -0.087 0.000 2.639 206 C HN 0.138 nan 8.230 nan 0.000 0.672 207 V N 2.425 122.311 119.914 -0.046 0.000 2.435 207 V HA 0.433 4.523 4.120 -0.050 0.000 0.290 207 V C 0.127 176.095 176.094 -0.209 0.000 1.030 207 V CA 0.389 62.571 62.300 -0.196 0.000 0.881 207 V CB 1.646 33.236 31.823 -0.389 0.000 0.983 207 V HN 0.430 nan 8.190 nan 0.000 0.445 208 T N 4.794 119.193 114.554 -0.260 0.000 2.727 208 T HA 0.262 4.582 4.350 -0.050 0.000 0.298 208 T C -0.451 174.002 174.700 -0.412 0.000 0.942 208 T CA -0.019 61.926 62.100 -0.258 0.000 0.997 208 T CB -0.018 68.717 68.868 -0.221 0.000 0.917 208 T HN 0.560 nan 8.240 nan 0.000 0.487 209 W N 3.626 124.706 121.300 -0.367 0.000 2.287 209 W HA 0.532 5.160 4.660 -0.054 0.000 0.313 209 W C 0.063 176.452 176.519 -0.217 0.000 1.267 209 W CA -0.737 56.397 57.345 -0.351 0.000 1.201 209 W CB 0.480 29.579 29.460 -0.603 0.000 1.196 209 W HN 0.458 nan 8.180 nan 0.000 0.536 210 I N 4.637 125.240 120.570 0.055 0.000 2.448 210 I HA 0.211 4.351 4.170 -0.050 0.000 0.281 210 I C -0.848 175.342 176.117 0.123 0.000 1.027 210 I CA -0.870 60.442 61.300 0.021 0.000 1.111 210 I CB 0.936 38.775 38.000 -0.269 0.000 1.236 210 I HN -0.085 nan 8.210 nan 0.000 0.452 211 V N 6.979 127.043 119.914 0.250 0.000 2.357 211 V HA 0.377 4.467 4.120 -0.050 0.000 0.284 211 V C 0.350 176.604 176.094 0.268 0.000 1.018 211 V CA -0.594 61.819 62.300 0.187 0.000 0.841 211 V CB 1.718 33.628 31.823 0.145 0.000 0.991 211 V HN 0.503 nan 8.190 nan 0.000 0.437 212 L N 4.430 125.708 121.223 0.091 0.000 2.426 212 L HA 0.259 4.569 4.340 -0.050 0.000 0.271 212 L C 1.755 178.671 176.870 0.077 0.000 1.169 212 L CA -0.003 54.865 54.840 0.046 0.000 0.836 212 L CB 0.558 42.608 42.059 -0.016 0.000 1.112 212 L HN 0.719 nan 8.230 nan 0.000 0.465 213 K N 2.498 122.767 120.400 -0.218 0.000 2.057 213 K HA -0.116 4.174 4.320 -0.050 0.000 0.206 213 K C 0.644 177.227 176.600 -0.027 0.000 1.050 213 K CA 1.099 57.180 56.287 -0.343 0.000 0.935 213 K CB 0.206 32.132 32.500 -0.957 0.000 0.715 213 K HN 0.642 nan 8.250 nan 0.000 0.439 214 E N 2.039 122.187 120.200 -0.086 0.000 2.194 214 E HA 0.168 4.488 4.350 -0.050 0.000 0.284 214 E C -2.405 174.215 176.600 0.034 0.000 1.035 214 E CA -2.730 53.651 56.400 -0.031 0.000 0.836 214 E CB 1.103 30.759 29.700 -0.075 0.000 1.070 214 E HN 0.105 nan 8.360 nan 0.000 0.401 215 P HA 0.124 nan 4.420 nan 0.000 0.274 215 P C -0.351 176.981 177.300 0.053 0.000 1.237 215 P CA -0.176 62.951 63.100 0.044 0.000 0.793 215 P CB 0.476 32.186 31.700 0.015 0.000 0.977 216 I N -2.380 118.230 120.570 0.066 0.000 2.566 216 I HA 0.545 4.685 4.170 -0.050 0.000 0.303 216 I C 0.066 176.232 176.117 0.082 0.000 0.983 216 I CA -0.600 60.742 61.300 0.070 0.000 1.235 216 I CB 1.592 39.640 38.000 0.080 0.000 1.386 216 I HN 0.109 nan 8.210 nan 0.000 0.494 217 S N 4.135 119.874 115.700 0.065 0.000 2.480 217 S HA 0.679 5.119 4.470 -0.050 0.000 0.286 217 S C -0.390 174.232 174.600 0.036 0.000 1.180 217 S CA -0.566 57.667 58.200 0.055 0.000 1.075 217 S CB 0.947 64.172 63.200 0.041 0.000 0.996 217 S HN 0.708 nan 8.310 nan 0.000 0.487 218 V N 2.642 122.565 119.914 0.014 0.000 3.001 218 V HA 0.896 4.986 4.120 -0.050 0.000 0.314 218 V C 0.058 176.121 176.094 -0.052 0.000 1.099 218 V CA -0.892 61.388 62.300 -0.034 0.000 0.989 218 V CB 1.421 33.186 31.823 -0.098 0.000 1.040 218 V HN 0.919 nan 8.190 nan 0.000 0.434 219 S N 1.262 116.919 115.700 -0.071 0.000 2.632 219 S HA 0.310 4.750 4.470 -0.050 0.000 0.267 219 S C 1.385 175.927 174.600 -0.096 0.000 1.276 219 S CA 0.137 58.299 58.200 -0.064 0.000 0.998 219 S CB 1.184 64.354 63.200 -0.050 0.000 0.953 219 S HN 1.869 nan 8.310 nan 0.000 0.547 220 S N 0.985 116.644 115.700 -0.069 0.000 2.383 220 S HA -0.195 4.245 4.470 -0.050 0.000 0.229 220 S C 1.323 175.867 174.600 -0.094 0.000 1.030 220 S CA 1.399 59.556 58.200 -0.073 0.000 1.002 220 S CB -0.862 62.313 63.200 -0.041 0.000 0.829 220 S HN 0.806 nan 8.310 nan 0.000 0.467 221 E N 1.647 121.798 120.200 -0.082 0.000 2.106 221 E HA -0.064 4.256 4.350 -0.050 0.000 0.192 221 E C 2.398 178.919 176.600 -0.132 0.000 0.984 221 E CA 1.255 57.604 56.400 -0.085 0.000 0.806 221 E CB -0.360 29.305 29.700 -0.057 0.000 0.750 221 E HN 0.687 nan 8.360 nan 0.000 0.458 222 Q N -0.016 119.681 119.800 -0.171 0.000 2.050 222 Q HA -0.124 4.186 4.340 -0.050 0.000 0.202 222 Q C 2.342 178.044 176.000 -0.498 0.000 0.980 222 Q CA 1.456 57.097 55.803 -0.269 0.000 0.840 222 Q CB -0.246 28.342 28.738 -0.250 0.000 0.898 222 Q HN 0.211 nan 8.270 nan 0.000 0.424 223 V N 0.793 120.399 119.914 -0.514 0.000 2.548 223 V HA -0.172 3.918 4.120 -0.050 0.000 0.249 223 V C 1.972 177.861 176.094 -0.342 0.000 1.055 223 V CA 1.082 62.989 62.300 -0.656 0.000 1.065 223 V CB -0.221 31.351 31.823 -0.417 0.000 0.681 223 V HN 0.339 nan 8.190 nan 0.000 0.462 224 L N -0.329 120.781 121.223 -0.189 0.000 2.127 224 L HA -0.220 4.090 4.340 -0.050 0.000 0.211 224 L C 2.621 179.448 176.870 -0.072 0.000 1.089 224 L CA 1.913 56.701 54.840 -0.086 0.000 0.757 224 L CB -0.507 41.518 42.059 -0.057 0.000 0.899 224 L HN 0.304 nan 8.230 nan 0.000 0.434 225 K N -0.910 119.428 120.400 -0.104 0.000 2.148 225 K HA -0.119 4.171 4.320 -0.050 0.000 0.204 225 K C 2.046 178.637 176.600 -0.016 0.000 1.050 225 K CA 0.973 57.226 56.287 -0.058 0.000 0.942 225 K CB -0.108 32.353 32.500 -0.064 0.000 0.724 225 K HN 0.086 nan 8.250 nan 0.000 0.446 226 F N 1.611 121.330 119.950 -0.386 0.000 2.161 226 F HA -0.130 4.374 4.527 -0.038 0.000 0.300 226 F C 1.973 177.597 175.800 -0.293 0.000 1.089 226 F CA 1.202 58.819 58.000 -0.638 0.000 1.282 226 F CB -0.578 37.603 39.000 -1.366 0.000 1.010 226 F HN -0.042 nan 8.300 nan 0.000 0.485 227 R N 0.116 120.661 120.500 0.076 0.000 2.316 227 R HA -0.052 4.258 4.340 -0.050 0.000 0.202 227 R C 1.574 177.955 176.300 0.136 0.000 1.029 227 R CA 0.454 56.697 56.100 0.237 0.000 1.018 227 R CB -0.205 30.211 30.300 0.194 0.000 0.888 227 R HN 0.281 nan 8.270 nan 0.000 0.471 228 K N 0.331 120.770 120.400 0.065 0.000 2.426 228 K HA 0.123 4.413 4.320 -0.050 0.000 0.193 228 K C 0.434 177.048 176.600 0.022 0.000 1.028 228 K CA 0.044 56.351 56.287 0.032 0.000 1.047 228 K CB 0.274 32.775 32.500 0.001 0.000 0.821 228 K HN 0.060 nan 8.250 nan 0.000 0.513 229 L N 1.278 122.526 121.223 0.042 0.000 2.476 229 L HA 0.012 4.322 4.340 -0.050 0.000 0.264 229 L C 0.112 176.980 176.870 -0.004 0.000 1.224 229 L CA 0.189 55.047 54.840 0.029 0.000 0.821 229 L CB 0.269 42.393 42.059 0.108 0.000 1.101 229 L HN 0.157 nan 8.230 nan 0.000 0.488 230 N N -0.479 118.208 118.700 -0.022 0.000 2.269 230 N HA 0.265 4.975 4.740 -0.050 0.000 0.304 230 N C -0.062 175.440 175.510 -0.014 0.000 1.072 230 N CA -0.713 52.321 53.050 -0.028 0.000 0.802 230 N CB 1.689 40.188 38.487 0.019 0.000 1.348 230 N HN 0.343 nan 8.380 nan 0.000 0.484 231 F N 0.558 120.530 119.950 0.037 0.000 2.206 231 F HA -0.062 4.413 4.527 -0.088 0.000 0.298 231 F C 1.660 177.430 175.800 -0.050 0.000 1.090 231 F CA 0.386 58.379 58.000 -0.012 0.000 1.323 231 F CB -0.284 38.716 39.000 0.001 0.000 1.028 231 F HN 0.494 nan 8.300 nan 0.000 0.492 232 N N 0.821 119.621 118.700 0.166 0.000 2.424 232 N HA 0.172 4.882 4.740 -0.050 0.000 0.257 232 N C 0.475 176.005 175.510 0.033 0.000 1.250 232 N CA 0.239 53.334 53.050 0.075 0.000 0.946 232 N CB 0.716 39.245 38.487 0.070 0.000 1.175 232 N HN 0.100 nan 8.380 nan 0.000 0.477 233 G N -0.655 108.151 108.800 0.010 0.000 2.572 233 G HA2 0.083 4.013 3.960 -0.050 0.000 0.261 233 G HA3 0.083 4.013 3.960 -0.050 0.000 0.261 233 G C -0.302 174.600 174.900 0.003 0.000 1.197 233 G CA -0.545 44.554 45.100 -0.002 0.000 0.870 233 G HN 0.757 nan 8.290 nan 0.000 0.548 234 E N -0.492 119.706 120.200 -0.003 0.000 2.452 234 E HA 0.306 4.626 4.350 -0.050 0.000 0.261 234 E C 1.338 177.938 176.600 -0.000 0.000 0.987 234 E CA 0.928 57.327 56.400 -0.002 0.000 0.926 234 E CB 0.067 29.763 29.700 -0.007 0.000 0.934 234 E HN 1.056 nan 8.360 nan 0.000 0.452 235 G N 3.456 112.258 108.800 0.003 0.000 2.179 235 G HA2 -0.280 3.650 3.960 -0.050 0.000 0.260 235 G HA3 -0.280 3.650 3.960 -0.050 0.000 0.260 235 G C -0.090 174.813 174.900 0.006 0.000 0.977 235 G CA 0.474 45.575 45.100 0.003 0.000 0.641 235 G HN 0.589 nan 8.290 nan 0.000 0.533 236 E N 0.398 120.604 120.200 0.010 0.000 2.222 236 E HA 0.508 4.828 4.350 -0.050 0.000 0.267 236 E C -2.492 174.120 176.600 0.021 0.000 0.963 236 E CA -2.220 54.189 56.400 0.014 0.000 0.837 236 E CB 1.229 30.938 29.700 0.015 0.000 1.183 236 E HN 0.078 nan 8.360 nan 0.000 0.403 237 P HA -0.068 nan 4.420 nan 0.000 0.265 237 P C -0.855 176.471 177.300 0.045 0.000 1.193 237 P CA 0.261 63.379 63.100 0.031 0.000 0.765 237 P CB 0.401 32.119 31.700 0.031 0.000 0.823 238 E N 2.204 122.432 120.200 0.045 0.000 2.324 238 E HA 0.066 4.386 4.350 -0.050 0.000 0.271 238 E C -0.528 176.121 176.600 0.081 0.000 1.028 238 E CA -0.181 56.253 56.400 0.056 0.000 0.890 238 E CB 0.372 30.098 29.700 0.044 0.000 1.004 238 E HN 0.194 nan 8.360 nan 0.000 0.431 239 E N 4.837 125.106 120.200 0.114 0.000 2.255 239 E HA 0.229 4.549 4.350 -0.050 0.000 0.256 239 E C -1.194 175.506 176.600 0.167 0.000 0.887 239 E CA -0.537 55.968 56.400 0.175 0.000 0.782 239 E CB 0.739 30.581 29.700 0.237 0.000 1.214 239 E HN 0.522 nan 8.360 nan 0.000 0.417 240 L N 3.894 125.180 121.223 0.104 0.000 2.490 240 L HA 0.164 4.474 4.340 -0.050 0.000 0.274 240 L C 1.017 177.755 176.870 -0.219 0.000 1.201 240 L CA 0.276 55.120 54.840 0.007 0.000 0.869 240 L CB 0.360 42.453 42.059 0.057 0.000 1.123 240 L HN 0.564 nan 8.230 nan 0.000 0.484 241 M N 6.116 125.445 119.600 -0.452 0.000 2.557 241 M HA 0.339 4.789 4.480 -0.050 0.000 0.328 241 M C -0.796 175.291 176.300 -0.354 0.000 1.423 241 M CA -0.319 54.340 55.300 -1.068 0.000 1.418 241 M CB -0.114 32.124 32.600 -0.603 0.000 1.381 241 M HN 0.462 nan 8.290 nan 0.000 0.467 242 V N 0.943 120.659 119.914 -0.331 0.000 3.114 242 V HA 0.566 4.656 4.120 -0.050 0.000 0.308 242 V C -0.462 175.623 176.094 -0.015 0.000 1.168 242 V CA -0.926 61.339 62.300 -0.059 0.000 1.015 242 V CB 1.973 33.894 31.823 0.163 0.000 1.050 242 V HN 0.742 nan 8.190 nan 0.000 0.433 243 D N 2.150 122.570 120.400 0.032 0.000 2.723 243 D HA -0.150 4.460 4.640 -0.050 0.000 0.236 243 D C 0.232 176.373 176.300 -0.264 0.000 1.138 243 D CA 1.374 55.439 54.000 0.108 0.000 0.676 243 D CB -0.917 39.953 40.800 0.117 0.000 1.069 243 D HN 1.080 nan 8.370 nan 0.000 0.430 244 N N 0.391 118.850 118.700 -0.401 0.000 2.758 244 N HA 0.074 4.784 4.740 -0.050 0.000 0.293 244 N C -0.155 175.018 175.510 -0.561 0.000 1.273 244 N CA -0.571 51.833 53.050 -1.076 0.000 1.022 244 N CB -0.430 37.613 38.487 -0.740 0.000 1.334 244 N HN 0.421 nan 8.380 nan 0.000 0.519 245 W N -0.550 120.580 121.300 -0.283 0.000 2.819 245 W HA 0.532 5.161 4.660 -0.052 0.000 0.337 245 W C -0.498 176.158 176.519 0.229 0.000 1.077 245 W CA -1.090 56.299 57.345 0.073 0.000 1.226 245 W CB 0.711 30.206 29.460 0.059 0.000 1.419 245 W HN -0.128 nan 8.180 nan 0.000 0.502 246 R N 4.133 124.879 120.500 0.410 0.000 2.357 246 R HA 0.375 4.685 4.340 -0.050 0.000 0.296 246 R C -2.059 174.393 176.300 0.255 0.000 1.052 246 R CA -1.393 54.828 56.100 0.201 0.000 0.988 246 R CB 1.226 31.665 30.300 0.232 0.000 1.025 246 R HN 0.167 nan 8.270 nan 0.000 0.469 247 P HA 0.072 nan 4.420 nan 0.000 0.274 247 P C -1.019 176.331 177.300 0.082 0.000 1.256 247 P CA -0.350 62.898 63.100 0.247 0.000 0.795 247 P CB 0.544 32.324 31.700 0.134 0.000 1.038 248 A N 1.677 124.530 122.820 0.056 0.000 2.511 248 A HA 0.134 4.424 4.320 -0.050 0.000 0.242 248 A C 0.454 178.016 177.584 -0.037 0.000 1.069 248 A CA 0.189 52.206 52.037 -0.032 0.000 0.763 248 A CB -0.462 18.515 19.000 -0.038 0.000 1.001 248 A HN 0.421 nan 8.150 nan 0.000 0.498 249 Q N 0.962 120.728 119.800 -0.057 0.000 2.241 249 Q HA 0.478 4.788 4.340 -0.050 0.000 0.262 249 Q C -2.524 173.448 176.000 -0.048 0.000 1.014 249 Q CA -2.109 53.669 55.803 -0.042 0.000 0.885 249 Q CB 0.318 29.045 28.738 -0.019 0.000 1.311 249 Q HN 0.476 nan 8.270 nan 0.000 0.461 250 P HA -0.000 nan 4.420 nan 0.000 0.268 250 P C 0.542 177.822 177.300 -0.034 0.000 1.204 250 P CA -0.158 62.921 63.100 -0.035 0.000 0.768 250 P CB 0.498 32.184 31.700 -0.025 0.000 0.842 251 L N 3.765 124.958 121.223 -0.050 0.000 2.141 251 L HA -0.123 4.187 4.340 -0.050 0.000 0.209 251 L C 1.065 177.930 176.870 -0.009 0.000 1.094 251 L CA 1.584 56.392 54.840 -0.054 0.000 0.763 251 L CB -0.836 41.176 42.059 -0.078 0.000 0.908 251 L HN 0.440 nan 8.230 nan 0.000 0.437 252 K N -1.220 119.177 120.400 -0.005 0.000 1.939 252 K HA -0.362 3.928 4.320 -0.050 0.000 0.165 252 K C 0.366 176.977 176.600 0.017 0.000 1.508 252 K CA 1.617 57.910 56.287 0.009 0.000 0.525 252 K CB -1.299 31.213 32.500 0.020 0.000 0.615 252 K HN 0.290 nan 8.250 nan 0.000 0.888 253 N N 2.318 121.035 118.700 0.030 0.000 3.331 253 N HA 0.106 4.816 4.740 -0.050 0.000 0.303 253 N C -1.195 174.345 175.510 0.049 0.000 1.326 253 N CA 0.182 53.252 53.050 0.033 0.000 1.207 253 N CB 0.000 38.507 38.487 0.032 0.000 1.477 253 N HN 0.225 nan 8.380 nan 0.000 0.541 254 R N 0.267 120.796 120.500 0.049 0.000 2.771 254 R HA 0.359 4.669 4.340 -0.050 0.000 0.274 254 R C -1.205 175.127 176.300 0.054 0.000 0.987 254 R CA -0.922 55.223 56.100 0.075 0.000 0.908 254 R CB 1.578 31.947 30.300 0.115 0.000 1.213 254 R HN 0.164 nan 8.270 nan 0.000 0.468 255 Q N 2.185 122.031 119.800 0.077 0.000 2.333 255 Q HA 0.427 4.737 4.340 -0.050 0.000 0.267 255 Q C -1.224 174.840 176.000 0.106 0.000 1.012 255 Q CA -0.433 55.408 55.803 0.064 0.000 0.824 255 Q CB 1.450 30.222 28.738 0.058 0.000 1.290 255 Q HN 0.553 nan 8.270 nan 0.000 0.449 256 I N 3.624 124.241 120.570 0.078 0.000 2.395 256 I HA 0.295 4.435 4.170 -0.050 0.000 0.289 256 I C 0.146 176.361 176.117 0.164 0.000 1.023 256 I CA -0.474 60.910 61.300 0.141 0.000 1.350 256 I CB 0.989 39.008 38.000 0.032 0.000 1.409 256 I HN 0.425 nan 8.210 nan 0.000 0.507 257 K N 4.972 125.503 120.400 0.219 0.000 2.156 257 K HA 0.763 5.053 4.320 -0.050 0.000 0.254 257 K C -0.675 176.046 176.600 0.201 0.000 0.950 257 K CA -0.682 55.701 56.287 0.160 0.000 0.849 257 K CB 2.114 34.681 32.500 0.112 0.000 1.100 257 K HN 0.685 nan 8.250 nan 0.000 0.434 258 A N 0.790 123.644 122.820 0.056 0.000 2.330 258 A HA 0.278 4.568 4.320 -0.050 0.000 0.327 258 A C 0.678 178.105 177.584 -0.261 0.000 1.155 258 A CA -0.653 51.272 52.037 -0.187 0.000 0.803 258 A CB 1.003 19.697 19.000 -0.511 0.000 1.208 258 A HN 0.782 nan 8.150 nan 0.000 0.477 259 S N 0.840 116.286 115.700 -0.423 0.000 2.603 259 S HA 0.289 4.729 4.470 -0.050 0.000 0.220 259 S C 0.144 174.781 174.600 0.062 0.000 0.967 259 S CA 0.421 58.414 58.200 -0.344 0.000 0.920 259 S CB -0.807 61.825 63.200 -0.946 0.000 0.773 259 S HN 1.217 nan 8.310 nan 0.000 0.529 260 F N -0.587 119.324 119.950 -0.066 0.000 2.643 260 F HA 0.825 5.322 4.527 -0.050 0.000 0.314 260 F C -0.558 175.029 175.800 -0.354 0.000 1.096 260 F CA -1.608 56.279 58.000 -0.189 0.000 0.953 260 F CB 1.053 39.900 39.000 -0.255 0.000 1.345 260 F HN -0.298 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.104 120.400 -0.494 0.000 2.780 261 K HA 0.000 4.290 4.320 -0.050 0.000 0.191 261 K CA 0.000 55.971 56.287 -0.526 0.000 0.838 261 K CB 0.000 32.143 32.500 -0.595 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543