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 1wcb_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAI MAASPGEKVT ITcSATSXGV NYMHWFQQKP GTSPKLWIYS DATA SEQUENCE TSNLASAVPA RFSGSGSGTS YSLTISRMEA EDAATYYcQQ RSTYPFTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.322 176.300 0.037 0.000 2.045 1 D CA 0.000 54.025 54.000 0.041 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 I N 1.651 122.242 120.570 0.036 0.000 2.742 2 I HA 0.022 4.191 4.170 -0.002 0.000 0.287 2 I C 0.765 176.897 176.117 0.025 0.000 1.186 2 I CA 0.798 62.114 61.300 0.026 0.000 1.417 2 I CB 0.539 38.548 38.000 0.015 0.000 1.377 2 I HN 0.223 nan 8.210 nan 0.000 0.556 3 E N 7.534 127.751 120.200 0.028 0.000 2.175 3 E HA 0.476 4.825 4.350 -0.002 0.000 0.278 3 E C -1.287 175.333 176.600 0.032 0.000 0.969 3 E CA -0.729 55.691 56.400 0.034 0.000 0.796 3 E CB 1.132 30.855 29.700 0.038 0.000 1.104 3 E HN 0.495 nan 8.360 nan 0.000 0.395 4 L N 3.926 125.171 121.223 0.036 0.000 2.287 4 L HA 0.388 4.727 4.340 -0.002 0.000 0.287 4 L C -0.402 176.504 176.870 0.061 0.000 1.022 4 L CA -0.631 54.229 54.840 0.033 0.000 0.814 4 L CB 1.824 43.885 42.059 0.002 0.000 1.217 4 L HN 0.514 nan 8.230 nan 0.000 0.420 5 T N 2.633 117.225 114.554 0.064 0.000 2.779 5 T HA 0.403 4.752 4.350 -0.002 0.000 0.280 5 T C -0.361 174.393 174.700 0.090 0.000 0.987 5 T CA -0.620 61.525 62.100 0.075 0.000 0.966 5 T CB 1.537 70.444 68.868 0.065 0.000 0.933 5 T HN 0.473 nan 8.240 nan 0.000 0.442 6 Q N 1.704 121.565 119.800 0.103 0.000 2.274 6 Q HA 0.691 5.030 4.340 -0.002 0.000 0.260 6 Q C -0.523 175.542 176.000 0.109 0.000 0.974 6 Q CA -0.909 54.971 55.803 0.128 0.000 0.876 6 Q CB 1.870 30.698 28.738 0.150 0.000 1.297 6 Q HN 0.780 nan 8.270 nan 0.000 0.446 7 S N 0.935 116.706 115.700 0.118 0.000 2.548 7 S HA 0.675 5.144 4.470 -0.002 0.000 0.276 7 S C -2.737 171.914 174.600 0.086 0.000 1.129 7 S CA -1.395 56.857 58.200 0.087 0.000 0.931 7 S CB 2.101 65.343 63.200 0.071 0.000 1.068 7 S HN 0.345 nan 8.310 nan 0.000 0.480 8 P HA 0.416 nan 4.420 nan 0.000 0.279 8 P C 0.520 177.854 177.300 0.056 0.000 1.282 8 P CA -0.498 62.634 63.100 0.053 0.000 0.788 8 P CB 0.916 32.639 31.700 0.039 0.000 1.139 9 A N 0.258 123.105 122.820 0.044 0.000 1.943 9 A HA 0.226 4.545 4.320 -0.002 0.000 0.213 9 A C 1.230 178.834 177.584 0.033 0.000 1.181 9 A CA 0.918 52.979 52.037 0.039 0.000 0.653 9 A CB -0.379 18.641 19.000 0.034 0.000 0.833 9 A HN 0.501 nan 8.150 nan 0.000 0.451 10 I N -0.157 120.432 120.570 0.031 0.000 2.686 10 I HA 0.542 4.711 4.170 -0.002 0.000 0.295 10 I C -0.630 175.509 176.117 0.037 0.000 1.114 10 I CA -0.640 60.679 61.300 0.032 0.000 1.038 10 I CB 2.175 40.186 38.000 0.020 0.000 1.238 10 I HN 0.509 nan 8.210 nan 0.000 0.420 11 M N 3.829 123.458 119.600 0.049 0.000 2.732 11 M HA 0.893 5.372 4.480 -0.002 0.000 0.272 11 M C -2.065 174.275 176.300 0.067 0.000 1.203 11 M CA -0.627 54.702 55.300 0.049 0.000 0.841 11 M CB 2.373 34.996 32.600 0.039 0.000 1.685 11 M HN 0.518 nan 8.290 nan 0.000 0.492 12 A N 1.132 123.992 122.820 0.067 0.000 2.423 12 A HA 1.083 5.402 4.320 -0.002 0.000 0.304 12 A C -1.131 176.487 177.584 0.056 0.000 1.104 12 A CA -0.230 51.859 52.037 0.087 0.000 0.757 12 A CB 1.822 20.895 19.000 0.122 0.000 1.313 12 A HN 1.813 nan 8.150 nan 0.000 0.423 13 A N 0.267 123.115 122.820 0.048 0.000 2.589 13 A HA 0.755 5.073 4.320 -0.002 0.000 0.296 13 A C -0.410 177.178 177.584 0.007 0.000 1.062 13 A CA -0.321 51.727 52.037 0.018 0.000 0.686 13 A CB 1.064 20.063 19.000 -0.002 0.000 1.282 13 A HN 1.103 nan 8.150 nan 0.000 0.404 14 S N 1.418 117.115 115.700 -0.004 0.000 2.651 14 S HA 0.703 5.171 4.470 -0.002 0.000 0.291 14 S C -2.691 171.892 174.600 -0.028 0.000 1.141 14 S CA -1.172 57.018 58.200 -0.016 0.000 1.027 14 S CB 1.099 64.295 63.200 -0.006 0.000 1.043 14 S HN 0.550 nan 8.310 nan 0.000 0.530 15 P HA 0.114 nan 4.420 nan 0.000 0.261 15 P C 0.844 178.122 177.300 -0.037 0.000 1.173 15 P CA 1.308 64.386 63.100 -0.037 0.000 0.760 15 P CB 0.029 31.708 31.700 -0.035 0.000 0.783 16 G N 1.549 110.321 108.800 -0.046 0.000 2.179 16 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.260 16 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.260 16 G C 0.143 175.012 174.900 -0.051 0.000 0.977 16 G CA -0.252 44.819 45.100 -0.048 0.000 0.641 16 G HN 0.605 nan 8.290 nan 0.000 0.533 17 E N 0.628 120.797 120.200 -0.051 0.000 2.227 17 E HA 0.369 4.718 4.350 -0.002 0.000 0.282 17 E C 0.330 176.888 176.600 -0.069 0.000 1.015 17 E CA -0.672 55.699 56.400 -0.049 0.000 0.823 17 E CB 0.512 30.191 29.700 -0.035 0.000 1.081 17 E HN 0.291 nan 8.360 nan 0.000 0.396 18 K N 3.349 123.708 120.400 -0.068 0.000 2.379 18 K HA 0.160 4.479 4.320 -0.002 0.000 0.284 18 K C -0.861 175.690 176.600 -0.082 0.000 1.044 18 K CA -0.328 55.907 56.287 -0.086 0.000 0.974 18 K CB 0.609 33.065 32.500 -0.073 0.000 0.962 18 K HN 0.216 nan 8.250 nan 0.000 0.474 19 V N 2.881 122.730 119.914 -0.108 0.000 2.881 19 V HA 0.476 4.595 4.120 -0.002 0.000 0.316 19 V C -0.380 175.648 176.094 -0.111 0.000 1.070 19 V CA -0.766 61.475 62.300 -0.098 0.000 0.976 19 V CB 2.114 33.870 31.823 -0.112 0.000 1.038 19 V HN 0.883 nan 8.190 nan 0.000 0.446 20 T N 4.064 118.564 114.554 -0.090 0.000 3.237 20 T HA 0.499 4.848 4.350 -0.002 0.000 0.319 20 T C -1.117 173.548 174.700 -0.060 0.000 1.037 20 T CA -0.246 61.799 62.100 -0.091 0.000 1.048 20 T CB 0.971 69.802 68.868 -0.062 0.000 1.081 20 T HN 0.303 nan 8.240 nan 0.000 0.455 21 I N 3.934 124.452 120.570 -0.087 0.000 2.404 21 I HA 0.520 4.689 4.170 -0.002 0.000 0.293 21 I C 0.943 177.138 176.117 0.131 0.000 0.992 21 I CA -0.672 60.641 61.300 0.022 0.000 1.149 21 I CB 1.529 39.548 38.000 0.032 0.000 1.315 21 I HN 0.767 nan 8.210 nan 0.000 0.446 22 T N 2.167 116.847 114.554 0.209 0.000 2.940 22 T HA 0.625 4.974 4.350 -0.002 0.000 0.288 22 T C -0.521 174.380 174.700 0.335 0.000 1.033 22 T CA -0.724 61.542 62.100 0.277 0.000 1.033 22 T CB 1.930 70.892 68.868 0.157 0.000 1.079 22 T HN 0.747 nan 8.240 nan 0.000 0.496 23 c N 3.492 122.293 118.600 0.335 0.000 2.781 23 c HA 0.712 5.281 4.570 -0.002 0.000 0.348 23 c C -0.100 174.098 174.090 0.180 0.000 1.051 23 c CA -0.318 56.135 56.329 0.206 0.000 1.347 23 c CB -0.433 42.116 42.510 0.064 0.000 1.846 23 c HN 1.150 nan 8.230 nan 0.000 0.473 24 S N 4.575 120.354 115.700 0.130 0.000 2.541 24 S HA 0.856 5.325 4.470 -0.002 0.000 0.283 24 S C -0.047 174.604 174.600 0.084 0.000 1.196 24 S CA -0.176 58.092 58.200 0.114 0.000 1.062 24 S CB 1.732 64.982 63.200 0.085 0.000 1.009 24 S HN 1.655 nan 8.310 nan 0.000 0.502 25 A N 1.733 124.604 122.820 0.086 0.000 2.320 25 A HA 0.665 4.984 4.320 -0.002 0.000 0.334 25 A C 1.177 178.790 177.584 0.048 0.000 1.147 25 A CA -0.385 51.685 52.037 0.056 0.000 0.820 25 A CB 0.659 19.689 19.000 0.050 0.000 1.218 25 A HN 1.123 nan 8.150 nan 0.000 0.482 26 T N -1.324 113.252 114.554 0.037 0.000 3.072 26 T HA 0.223 4.572 4.350 -0.002 0.000 0.266 26 T C 0.725 175.444 174.700 0.030 0.000 1.127 26 T CA 1.260 63.380 62.100 0.033 0.000 1.107 26 T CB -0.279 68.607 68.868 0.030 0.000 0.910 26 T HN 0.545 nan 8.240 nan 0.000 0.513 30 V N -1.138 118.807 119.914 0.051 0.000 2.971 30 V HA 0.590 4.708 4.120 -0.002 0.000 0.309 30 V C 0.633 176.717 176.094 -0.016 0.000 1.130 30 V CA -0.892 61.399 62.300 -0.014 0.000 0.964 30 V CB 1.737 33.503 31.823 -0.095 0.000 1.029 30 V HN 0.694 nan 8.190 nan 0.000 0.427 31 N N 1.360 120.007 118.700 -0.087 0.000 2.270 31 N HA 0.137 4.876 4.740 -0.002 0.000 0.181 31 N C -0.657 174.566 175.510 -0.478 0.000 1.016 31 N CA 1.542 54.440 53.050 -0.252 0.000 0.870 31 N CB -0.102 38.225 38.487 -0.266 0.000 0.979 31 N HN 0.754 nan 8.380 nan 0.000 0.431 32 Y N -1.069 119.130 120.300 -0.168 0.000 2.638 32 Y HA 0.566 5.115 4.550 -0.002 0.000 0.339 32 Y C -0.844 174.623 175.900 -0.721 0.000 1.084 32 Y CA -1.227 56.682 58.100 -0.319 0.000 1.068 32 Y CB 1.417 39.684 38.460 -0.322 0.000 1.294 32 Y HN -0.215 nan 8.280 nan 0.000 0.480 33 M N 1.547 120.760 119.600 -0.645 0.000 2.326 33 M HA 0.443 4.922 4.480 -0.002 0.000 0.292 33 M C -1.831 174.090 176.300 -0.633 0.000 1.081 33 M CA -0.612 54.190 55.300 -0.831 0.000 0.919 33 M CB 1.270 33.238 32.600 -1.053 0.000 1.634 33 M HN 0.596 nan 8.290 nan 0.000 0.451 34 H N 2.183 121.075 119.070 -0.296 0.000 2.529 34 H HA 0.551 5.106 4.556 -0.002 0.000 0.348 34 H C -1.534 173.646 175.328 -0.247 0.000 1.152 34 H CA -0.221 55.752 56.048 -0.125 0.000 1.202 34 H CB 1.131 30.865 29.762 -0.047 0.000 1.562 34 H HN 0.725 nan 8.280 nan 0.000 0.515 35 W N 1.446 122.802 121.300 0.093 0.000 2.844 35 W HA 0.490 5.150 4.660 -0.001 0.000 0.340 35 W C -1.070 175.440 176.519 -0.015 0.000 1.093 35 W CA -0.546 56.914 57.345 0.192 0.000 1.212 35 W CB 1.105 30.691 29.460 0.210 0.000 1.422 35 W HN 0.295 nan 8.180 nan 0.000 0.515 36 F N 1.382 121.661 119.950 0.548 0.000 2.556 36 F HA 0.355 4.881 4.527 -0.002 0.000 0.314 36 F C 0.026 175.948 175.800 0.204 0.000 1.106 36 F CA -1.224 57.011 58.000 0.392 0.000 0.911 36 F CB 2.159 41.358 39.000 0.332 0.000 1.190 36 F HN 0.177 nan 8.300 nan 0.000 0.448 37 Q N 3.454 123.311 119.800 0.095 0.000 2.325 37 Q HA 0.355 4.694 4.340 -0.002 0.000 0.262 37 Q C -1.345 174.488 176.000 -0.277 0.000 0.968 37 Q CA -0.592 54.889 55.803 -0.538 0.000 0.877 37 Q CB 1.699 29.703 28.738 -1.223 0.000 1.253 37 Q HN 0.794 nan 8.270 nan 0.000 0.448 38 Q N 4.259 123.885 119.800 -0.290 0.000 2.320 38 Q HA 0.339 4.678 4.340 -0.002 0.000 0.268 38 Q C -1.432 174.466 176.000 -0.170 0.000 1.023 38 Q CA -0.503 55.228 55.803 -0.121 0.000 0.744 38 Q CB 1.362 30.130 28.738 0.051 0.000 1.246 38 Q HN 0.519 nan 8.270 nan 0.000 0.462 39 K N 3.711 124.023 120.400 -0.146 0.000 2.098 39 K HA 0.442 4.761 4.320 -0.002 0.000 0.261 39 K C -2.471 174.093 176.600 -0.059 0.000 0.987 39 K CA -1.930 54.287 56.287 -0.116 0.000 0.916 39 K CB 0.830 33.263 32.500 -0.111 0.000 1.039 39 K HN 0.432 nan 8.250 nan 0.000 0.455 40 P HA -0.153 nan 4.420 nan 0.000 0.259 40 P C 0.480 177.771 177.300 -0.016 0.000 1.155 40 P CA 1.349 64.438 63.100 -0.018 0.000 0.759 40 P CB 0.168 31.862 31.700 -0.011 0.000 0.753 41 G N 1.816 110.611 108.800 -0.009 0.000 2.184 41 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.264 41 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.264 41 G C 0.303 175.195 174.900 -0.013 0.000 0.975 41 G CA 0.495 45.590 45.100 -0.009 0.000 0.642 41 G HN 0.845 nan 8.290 nan 0.000 0.536 42 T N -2.338 112.206 114.554 -0.016 0.000 2.930 42 T HA 0.742 5.091 4.350 -0.002 0.000 0.290 42 T C 0.257 174.948 174.700 -0.016 0.000 1.052 42 T CA 0.251 62.343 62.100 -0.013 0.000 1.017 42 T CB 1.925 70.789 68.868 -0.008 0.000 1.137 42 T HN 0.512 nan 8.240 nan 0.000 0.511 43 S N 2.764 118.459 115.700 -0.009 0.000 2.560 43 S HA 0.318 4.787 4.470 -0.002 0.000 0.284 43 S C -2.234 172.370 174.600 0.006 0.000 1.327 43 S CA -0.534 57.658 58.200 -0.013 0.000 1.055 43 S CB -0.237 62.962 63.200 -0.000 0.000 0.868 43 S HN 0.616 nan 8.310 nan 0.000 0.506 44 P HA 0.151 nan 4.420 nan 0.000 0.268 44 P C -0.579 176.826 177.300 0.175 0.000 1.204 44 P CA 0.019 63.150 63.100 0.052 0.000 0.768 44 P CB 0.400 32.066 31.700 -0.057 0.000 0.842 45 K N 2.040 122.579 120.400 0.233 0.000 2.156 45 K HA 0.412 4.731 4.320 -0.002 0.000 0.254 45 K C -0.471 176.402 176.600 0.455 0.000 0.950 45 K CA -1.133 55.344 56.287 0.316 0.000 0.849 45 K CB 1.176 33.847 32.500 0.285 0.000 1.100 45 K HN 0.274 nan 8.250 nan 0.000 0.434 46 L N 2.794 124.227 121.223 0.350 0.000 2.410 46 L HA 0.037 4.376 4.340 -0.002 0.000 0.273 46 L C 0.168 177.150 176.870 0.188 0.000 1.144 46 L CA 0.714 55.575 54.840 0.035 0.000 0.863 46 L CB 0.085 42.141 42.059 -0.006 0.000 1.140 46 L HN 0.767 nan 8.230 nan 0.000 0.463 47 W N 5.166 126.365 121.300 -0.168 0.000 3.127 47 W HA 0.329 4.988 4.660 -0.002 0.000 0.248 47 W C -0.110 176.370 176.519 -0.065 0.000 1.058 47 W CA -0.172 57.111 57.345 -0.103 0.000 1.783 47 W CB 0.568 29.976 29.460 -0.088 0.000 1.030 47 W HN 0.285 nan 8.180 nan 0.000 0.653 48 I N 1.502 122.168 120.570 0.160 0.000 2.478 48 I HA 0.174 4.343 4.170 -0.002 0.000 0.287 48 I C -1.022 175.206 176.117 0.185 0.000 1.042 48 I CA -1.088 60.271 61.300 0.098 0.000 1.067 48 I CB 1.724 39.801 38.000 0.128 0.000 1.233 48 I HN -0.145 nan 8.210 nan 0.000 0.431 49 Y N 2.367 122.707 120.300 0.067 0.000 2.528 49 Y HA 0.599 5.148 4.550 -0.002 0.000 0.335 49 Y C 0.719 176.710 175.900 0.151 0.000 1.093 49 Y CA -1.485 56.699 58.100 0.141 0.000 1.134 49 Y CB 1.394 39.855 38.460 0.002 0.000 1.253 49 Y HN 0.561 nan 8.280 nan 0.000 0.478 50 S N 1.742 117.635 115.700 0.322 0.000 3.628 50 S HA -0.276 4.193 4.470 -0.002 0.000 0.373 50 S C 0.797 175.438 174.600 0.069 0.000 0.968 50 S CA 1.202 59.412 58.200 0.016 0.000 1.215 50 S CB -2.132 61.046 63.200 -0.037 0.000 0.912 50 S HN 1.191 nan 8.310 nan 0.000 0.495 51 T N -1.665 112.939 114.554 0.082 0.000 12.380 51 T HA -0.350 3.999 4.350 -0.002 0.000 0.415 51 T C 1.032 175.831 174.700 0.165 0.000 1.471 51 T CA 2.513 64.740 62.100 0.213 0.000 2.420 51 T CB -1.733 67.319 68.868 0.307 0.000 2.818 51 T HN 1.563 nan 8.240 nan 0.000 0.798 52 S N 0.272 115.986 115.700 0.023 0.000 2.893 52 S HA 0.302 4.771 4.470 -0.002 0.000 0.258 52 S C -0.204 174.292 174.600 -0.174 0.000 1.034 52 S CA -0.652 57.521 58.200 -0.045 0.000 1.167 52 S CB 0.457 63.652 63.200 -0.009 0.000 1.137 52 S HN 0.533 nan 8.310 nan 0.000 0.650 53 N N 2.365 120.829 118.700 -0.394 0.000 2.438 53 N HA 0.435 5.174 4.740 -0.002 0.000 0.282 53 N C -0.671 174.508 175.510 -0.551 0.000 1.037 53 N CA -0.329 52.356 53.050 -0.609 0.000 0.942 53 N CB 1.423 39.206 38.487 -1.175 0.000 1.136 53 N HN 0.332 nan 8.380 nan 0.000 0.481 54 L N 1.444 122.508 121.223 -0.266 0.000 2.417 54 L HA 0.349 4.687 4.340 -0.002 0.000 0.268 54 L C 1.226 178.072 176.870 -0.041 0.000 1.158 54 L CA -0.506 54.227 54.840 -0.180 0.000 0.819 54 L CB 0.558 42.518 42.059 -0.165 0.000 1.112 54 L HN 0.497 nan 8.230 nan 0.000 0.458 55 A N 1.835 124.583 122.820 -0.121 0.000 2.250 55 A HA 0.633 4.952 4.320 -0.002 0.000 0.283 55 A C 0.501 177.987 177.584 -0.163 0.000 1.206 55 A CA 0.157 52.160 52.037 -0.057 0.000 0.840 55 A CB 0.022 18.948 19.000 -0.123 0.000 1.220 55 A HN 0.836 nan 8.150 nan 0.000 0.505 56 S N -1.553 114.073 115.700 -0.123 0.000 2.576 56 S HA 0.549 5.018 4.470 -0.002 0.000 0.276 56 S C 1.062 175.556 174.600 -0.176 0.000 1.339 56 S CA 0.603 58.735 58.200 -0.113 0.000 1.039 56 S CB -0.286 62.876 63.200 -0.064 0.000 0.902 56 S HN 2.453 nan 8.310 nan 0.000 0.516 57 A N 0.858 123.598 122.820 -0.135 0.000 2.861 57 A HA -0.073 4.246 4.320 -0.002 0.000 0.261 57 A C 0.411 177.850 177.584 -0.241 0.000 1.351 57 A CA 0.901 52.866 52.037 -0.120 0.000 0.904 57 A CB -2.339 16.631 19.000 -0.051 0.000 1.076 57 A HN 1.536 nan 8.150 nan 0.000 0.729 58 V N 1.036 120.715 119.914 -0.393 0.000 2.333 58 V HA 0.386 4.505 4.120 -0.002 0.000 0.274 58 V C -1.621 174.357 176.094 -0.193 0.000 1.028 58 V CA -1.315 60.608 62.300 -0.628 0.000 0.851 58 V CB 1.003 32.180 31.823 -1.077 0.000 1.000 58 V HN 0.364 nan 8.190 nan 0.000 0.456 59 P HA 0.004 nan 4.420 nan 0.000 0.267 59 P C 0.770 178.141 177.300 0.118 0.000 1.195 59 P CA 0.213 63.393 63.100 0.134 0.000 0.773 59 P CB 0.678 32.525 31.700 0.246 0.000 0.837 60 A N 3.535 126.382 122.820 0.045 0.000 2.121 60 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 60 A C 1.860 179.446 177.584 0.003 0.000 1.154 60 A CA 1.220 53.267 52.037 0.017 0.000 0.679 60 A CB -0.830 18.167 19.000 -0.005 0.000 0.795 60 A HN 0.683 nan 8.150 nan 0.000 0.458 61 R N -2.087 118.397 120.500 -0.028 0.000 2.285 61 R HA 0.071 4.410 4.340 -0.002 0.000 0.213 61 R C -0.399 175.765 176.300 -0.227 0.000 1.068 61 R CA 0.328 56.341 56.100 -0.145 0.000 1.004 61 R CB -0.434 29.735 30.300 -0.218 0.000 0.873 61 R HN 0.320 nan 8.270 nan 0.000 0.467 62 F N 1.327 121.270 119.950 -0.012 0.000 2.399 62 F HA 0.420 4.946 4.527 -0.001 0.000 0.328 62 F C 0.537 176.291 175.800 -0.076 0.000 1.084 62 F CA -0.140 57.848 58.000 -0.019 0.000 1.053 62 F CB 1.806 40.846 39.000 0.065 0.000 1.209 62 F HN 0.145 nan 8.300 nan 0.000 0.502 63 S N 0.308 116.076 115.700 0.113 0.000 2.578 63 S HA 0.826 5.294 4.470 -0.002 0.000 0.272 63 S C -1.002 173.545 174.600 -0.088 0.000 1.145 63 S CA -0.620 57.576 58.200 -0.008 0.000 0.835 63 S CB 1.365 64.545 63.200 -0.033 0.000 1.104 63 S HN 1.086 nan 8.310 nan 0.000 0.458 64 G N 0.050 108.796 108.800 -0.090 0.000 2.672 64 G HA2 0.888 4.847 3.960 -0.002 0.000 0.292 64 G HA3 0.888 4.847 3.960 -0.002 0.000 0.292 64 G C -0.693 174.215 174.900 0.013 0.000 1.375 64 G CA -0.226 44.806 45.100 -0.114 0.000 0.890 64 G HN 2.008 nan 8.290 nan 0.000 0.476 65 S N -1.539 114.218 115.700 0.096 0.000 2.669 65 S HA 0.932 5.401 4.470 -0.002 0.000 0.266 65 S C 0.027 174.690 174.600 0.104 0.000 1.149 65 S CA 0.418 58.678 58.200 0.100 0.000 0.842 65 S CB 1.180 64.385 63.200 0.009 0.000 1.160 65 S HN 2.784 nan 8.310 nan 0.000 0.487 66 G N -0.057 108.688 108.800 -0.092 0.000 2.343 66 G HA2 0.485 4.444 3.960 -0.002 0.000 0.562 66 G HA3 0.485 4.444 3.960 -0.002 0.000 0.562 66 G C -0.485 173.972 174.900 -0.738 0.000 1.269 66 G CA 0.426 45.272 45.100 -0.423 0.000 1.011 66 G HN 2.475 nan 8.290 nan 0.000 0.498 67 S N -2.179 112.858 115.700 -1.105 0.000 2.636 67 S HA 0.872 5.341 4.470 -0.002 0.000 0.268 67 S C 1.432 175.753 174.600 -0.466 0.000 1.159 67 S CA 0.640 58.412 58.200 -0.713 0.000 0.815 67 S CB 1.070 64.102 63.200 -0.280 0.000 1.130 67 S HN 2.911 nan 8.310 nan 0.000 0.471 68 G N 1.718 110.480 108.800 -0.064 0.000 2.723 68 G HA2 -0.433 3.526 3.960 -0.002 0.000 0.356 68 G HA3 -0.433 3.526 3.960 -0.002 0.000 0.356 68 G C 1.028 176.033 174.900 0.175 0.000 1.164 68 G CA 2.684 47.814 45.100 0.050 0.000 0.939 68 G HN 2.236 nan 8.290 nan 0.000 0.570 69 T N -3.036 111.568 114.554 0.085 0.000 3.054 69 T HA 0.596 4.945 4.350 -0.002 0.000 0.255 69 T C 0.524 175.306 174.700 0.136 0.000 1.035 69 T CA 1.151 63.323 62.100 0.120 0.000 0.941 69 T CB 0.574 69.478 68.868 0.060 0.000 1.026 69 T HN 1.193 nan 8.240 nan 0.000 0.533 70 S N 0.404 116.136 115.700 0.053 0.000 2.733 70 S HA 0.686 5.155 4.470 -0.002 0.000 0.294 70 S C -1.926 172.625 174.600 -0.081 0.000 1.149 70 S CA -0.660 57.572 58.200 0.053 0.000 1.034 70 S CB 0.680 63.874 63.200 -0.009 0.000 1.015 70 S HN 0.345 nan 8.310 nan 0.000 0.486 71 Y N 1.458 121.840 120.300 0.137 0.000 2.576 71 Y HA 0.728 5.277 4.550 -0.002 0.000 0.346 71 Y C 0.278 176.414 175.900 0.394 0.000 1.018 71 Y CA -0.638 57.609 58.100 0.245 0.000 1.050 71 Y CB 2.379 41.008 38.460 0.281 0.000 1.280 71 Y HN 0.696 nan 8.280 nan 0.000 0.474 72 S N 1.444 117.445 115.700 0.501 0.000 2.550 72 S HA 0.724 5.193 4.470 -0.002 0.000 0.270 72 S C -1.854 172.586 174.600 -0.266 0.000 1.145 72 S CA -0.916 57.404 58.200 0.202 0.000 0.852 72 S CB 1.742 64.985 63.200 0.071 0.000 1.119 72 S HN 0.804 nan 8.310 nan 0.000 0.465 73 L N 1.503 122.261 121.223 -0.775 0.000 2.329 73 L HA 0.852 5.191 4.340 -0.002 0.000 0.279 73 L C -1.205 175.416 176.870 -0.415 0.000 1.014 73 L CA -0.024 54.281 54.840 -0.892 0.000 0.814 73 L CB 1.966 43.112 42.059 -1.522 0.000 1.257 73 L HN 0.904 nan 8.230 nan 0.000 0.424 74 T N 5.443 119.849 114.554 -0.247 0.000 2.900 74 T HA 0.577 4.925 4.350 -0.002 0.000 0.295 74 T C -0.535 174.068 174.700 -0.161 0.000 1.044 74 T CA -0.330 61.665 62.100 -0.174 0.000 0.995 74 T CB 1.684 70.472 68.868 -0.133 0.000 1.072 74 T HN 0.431 nan 8.240 nan 0.000 0.473 75 I N 2.561 122.988 120.570 -0.239 0.000 2.382 75 I HA 0.211 4.380 4.170 -0.002 0.000 0.285 75 I C 1.587 177.543 176.117 -0.268 0.000 1.007 75 I CA -0.666 60.386 61.300 -0.413 0.000 1.142 75 I CB 1.867 39.565 38.000 -0.505 0.000 1.289 75 I HN 0.809 nan 8.210 nan 0.000 0.453 76 S N 5.863 121.424 115.700 -0.232 0.000 2.353 76 S HA -0.050 4.419 4.470 -0.002 0.000 0.222 76 S C 1.048 175.562 174.600 -0.143 0.000 1.035 76 S CA 0.817 58.925 58.200 -0.152 0.000 1.025 76 S CB -0.036 63.092 63.200 -0.120 0.000 0.902 76 S HN 0.648 nan 8.310 nan 0.000 0.440 77 R N 0.474 120.875 120.500 -0.165 0.000 2.422 77 R HA 0.426 4.765 4.340 -0.002 0.000 0.307 77 R C -1.035 175.176 176.300 -0.148 0.000 1.004 77 R CA -0.586 55.436 56.100 -0.128 0.000 0.882 77 R CB 1.344 31.588 30.300 -0.094 0.000 1.164 77 R HN 0.334 nan 8.270 nan 0.000 0.489 78 M N 2.407 121.931 119.600 -0.127 0.000 2.245 78 M HA -0.035 4.444 4.480 -0.002 0.000 0.335 78 M C -0.456 175.801 176.300 -0.072 0.000 1.155 78 M CA 1.260 56.495 55.300 -0.108 0.000 1.055 78 M CB 0.349 32.906 32.600 -0.070 0.000 1.670 78 M HN 0.370 nan 8.290 nan 0.000 0.447 79 E N 3.171 123.342 120.200 -0.047 0.000 2.293 79 E HA 0.439 4.787 4.350 -0.002 0.000 0.270 79 E C 0.286 176.891 176.600 0.009 0.000 0.879 79 E CA 0.085 56.477 56.400 -0.014 0.000 0.756 79 E CB 1.658 31.364 29.700 0.010 0.000 1.208 79 E HN 0.837 nan 8.360 nan 0.000 0.428 80 A N 2.922 125.738 122.820 -0.006 0.000 1.940 80 A HA -0.299 4.020 4.320 -0.002 0.000 0.221 80 A C 1.703 179.294 177.584 0.012 0.000 1.190 80 A CA 2.458 54.486 52.037 -0.016 0.000 0.647 80 A CB -0.679 18.301 19.000 -0.034 0.000 0.821 80 A HN 0.745 nan 8.150 nan 0.000 0.457 81 E N -0.572 119.654 120.200 0.043 0.000 2.265 81 E HA -0.194 4.154 4.350 -0.002 0.000 0.196 81 E C 0.451 177.122 176.600 0.118 0.000 0.996 81 E CA 1.137 57.583 56.400 0.076 0.000 0.832 81 E CB -0.425 29.342 29.700 0.112 0.000 0.756 81 E HN 0.572 nan 8.360 nan 0.000 0.491 82 D N 1.515 122.011 120.400 0.160 0.000 2.363 82 D HA 0.054 4.692 4.640 -0.002 0.000 0.220 82 D C 0.319 176.750 176.300 0.218 0.000 0.994 82 D CA 0.619 54.784 54.000 0.276 0.000 0.890 82 D CB 0.088 41.049 40.800 0.267 0.000 0.906 82 D HN 0.253 nan 8.370 nan 0.000 0.530 83 A N 0.791 123.672 122.820 0.102 0.000 2.438 83 A HA 0.520 4.838 4.320 -0.002 0.000 0.280 83 A C 0.374 177.965 177.584 0.012 0.000 1.160 83 A CA 0.260 52.342 52.037 0.074 0.000 0.821 83 A CB -0.016 18.998 19.000 0.023 0.000 1.101 83 A HN 0.198 nan 8.150 nan 0.000 0.515 84 A N 2.228 125.054 122.820 0.010 0.000 2.438 84 A HA 0.744 5.063 4.320 -0.002 0.000 0.301 84 A C -0.253 177.228 177.584 -0.171 0.000 1.101 84 A CA -0.459 51.480 52.037 -0.163 0.000 0.621 84 A CB 0.207 18.967 19.000 -0.401 0.000 1.350 84 A HN 0.746 nan 8.150 nan 0.000 0.496 85 T N 1.109 115.498 114.554 -0.275 0.000 2.799 85 T HA 0.605 4.954 4.350 -0.002 0.000 0.286 85 T C -1.155 173.257 174.700 -0.480 0.000 0.973 85 T CA 0.501 62.443 62.100 -0.263 0.000 1.035 85 T CB 0.051 68.785 68.868 -0.224 0.000 0.932 85 T HN 0.337 nan 8.240 nan 0.000 0.469 86 Y N 1.421 121.567 120.300 -0.257 0.000 2.496 86 Y HA 0.588 5.137 4.550 -0.002 0.000 0.331 86 Y C -0.591 175.163 175.900 -0.244 0.000 1.140 86 Y CA -0.953 57.083 58.100 -0.108 0.000 1.166 86 Y CB 1.375 39.883 38.460 0.079 0.000 1.249 86 Y HN 0.551 nan 8.280 nan 0.000 0.479 87 Y N 0.649 121.211 120.300 0.436 0.000 2.396 87 Y HA 0.446 4.995 4.550 -0.002 0.000 0.332 87 Y C -0.221 175.867 175.900 0.313 0.000 1.034 87 Y CA -1.588 56.717 58.100 0.342 0.000 1.057 87 Y CB 1.221 39.838 38.460 0.262 0.000 1.220 87 Y HN 0.782 nan 8.280 nan 0.000 0.440 88 c N 1.793 120.471 118.600 0.131 0.000 2.362 88 c HA 0.879 5.448 4.570 -0.002 0.000 0.363 88 c C -0.388 173.649 174.090 -0.088 0.000 1.220 88 c CA -0.519 55.532 56.329 -0.464 0.000 2.379 88 c CB 1.192 43.127 42.510 -0.958 0.000 2.351 88 c HN 0.931 nan 8.230 nan 0.000 0.582 89 Q N 1.090 120.740 119.800 -0.251 0.000 2.438 89 Q HA 0.510 4.849 4.340 -0.002 0.000 0.272 89 Q C -1.862 173.969 176.000 -0.283 0.000 0.994 89 Q CA -0.181 55.453 55.803 -0.282 0.000 0.887 89 Q CB 1.986 30.492 28.738 -0.387 0.000 1.432 89 Q HN 0.960 nan 8.270 nan 0.000 0.392 90 Q N 2.187 121.800 119.800 -0.311 0.000 2.365 90 Q HA 0.590 4.929 4.340 -0.002 0.000 0.269 90 Q C -1.076 174.704 176.000 -0.366 0.000 1.061 90 Q CA -0.609 55.024 55.803 -0.284 0.000 0.816 90 Q CB 1.995 30.585 28.738 -0.246 0.000 1.325 90 Q HN 0.673 nan 8.270 nan 0.000 0.446 91 R N 1.753 121.969 120.500 -0.473 0.000 2.698 91 R HA 0.271 4.610 4.340 -0.002 0.000 0.422 91 R C 0.198 176.223 176.300 -0.458 0.000 1.073 91 R CA -0.026 55.387 56.100 -1.145 0.000 1.054 91 R CB 0.728 29.913 30.300 -1.858 0.000 1.373 91 R HN 0.766 nan 8.270 nan 0.000 0.593 92 S N -0.072 115.517 115.700 -0.184 0.000 2.421 92 S HA 0.087 4.555 4.470 -0.002 0.000 0.224 92 S C 0.640 175.226 174.600 -0.023 0.000 1.035 92 S CA 0.872 59.035 58.200 -0.060 0.000 0.953 92 S CB 0.505 63.678 63.200 -0.045 0.000 0.810 92 S HN 0.196 nan 8.310 nan 0.000 0.497 93 T N 1.132 115.687 114.554 0.002 0.000 2.881 93 T HA 0.448 4.797 4.350 -0.002 0.000 0.290 93 T C -1.478 173.276 174.700 0.091 0.000 1.000 93 T CA -0.405 61.720 62.100 0.041 0.000 0.978 93 T CB 0.945 69.843 68.868 0.050 0.000 0.997 93 T HN 0.162 nan 8.240 nan 0.000 0.443 94 Y N 4.213 124.586 120.300 0.121 0.000 2.425 94 Y HA 0.322 4.871 4.550 -0.002 0.000 0.331 94 Y C -1.274 174.625 175.900 -0.002 0.000 1.157 94 Y CA -1.387 56.711 58.100 -0.005 0.000 1.372 94 Y CB 0.596 38.992 38.460 -0.107 0.000 1.253 94 Y HN 0.381 nan 8.280 nan 0.000 0.536 95 P HA 0.166 nan 4.420 nan 0.000 0.290 95 P C -0.739 176.656 177.300 0.160 0.000 1.276 95 P CA -0.298 62.873 63.100 0.117 0.000 0.808 95 P CB 0.700 32.432 31.700 0.053 0.000 0.966 96 F N 1.252 121.201 119.950 -0.000 0.000 2.628 96 F HA 0.076 4.602 4.527 -0.002 0.000 0.362 96 F C 1.540 177.247 175.800 -0.155 0.000 1.148 96 F CA 0.243 58.162 58.000 -0.136 0.000 1.352 96 F CB 0.407 39.300 39.000 -0.178 0.000 1.081 96 F HN 0.348 nan 8.300 nan 0.000 0.605 97 T N -0.303 114.219 114.554 -0.053 0.000 2.896 97 T HA 0.639 4.988 4.350 -0.002 0.000 0.297 97 T C -1.074 173.460 174.700 -0.277 0.000 1.108 97 T CA -0.908 61.137 62.100 -0.092 0.000 1.004 97 T CB 1.929 70.796 68.868 -0.001 0.000 1.159 97 T HN 0.299 nan 8.240 nan 0.000 0.499 98 F N 0.060 120.004 119.950 -0.011 0.000 2.522 98 F HA 0.690 5.216 4.527 -0.002 0.000 0.324 98 F C 1.211 177.031 175.800 0.033 0.000 1.077 98 F CA -0.603 57.385 58.000 -0.019 0.000 0.944 98 F CB 2.049 40.985 39.000 -0.108 0.000 1.175 98 F HN 1.030 nan 8.300 nan 0.000 0.468 99 G N 0.410 109.385 108.800 0.292 0.000 2.553 99 G HA2 0.357 4.316 3.960 -0.002 0.000 0.278 99 G HA3 0.357 4.316 3.960 -0.002 0.000 0.278 99 G C 1.020 176.094 174.900 0.290 0.000 1.349 99 G CA -0.152 45.079 45.100 0.217 0.000 1.037 99 G HN 0.883 nan 8.290 nan 0.000 0.508 100 G N -1.523 107.402 108.800 0.209 0.000 2.421 100 G HA2 0.443 4.402 3.960 -0.002 0.000 0.217 100 G HA3 0.443 4.402 3.960 -0.002 0.000 0.217 100 G C 0.996 176.033 174.900 0.229 0.000 1.143 100 G CA 1.049 46.270 45.100 0.202 0.000 0.784 100 G HN 2.051 nan 8.290 nan 0.000 0.541 101 G N -2.179 106.698 108.800 0.129 0.000 2.629 101 G HA2 0.203 4.162 3.960 -0.002 0.000 0.686 101 G HA3 0.203 4.162 3.960 -0.002 0.000 0.686 101 G C -0.653 174.203 174.900 -0.074 0.000 1.232 101 G CA -0.338 44.659 45.100 -0.172 0.000 0.803 101 G HN 0.634 nan 8.290 nan 0.000 0.638 102 T N 1.161 115.672 114.554 -0.070 0.000 2.809 102 T HA 0.521 4.870 4.350 -0.002 0.000 0.284 102 T C 0.169 174.882 174.700 0.022 0.000 0.992 102 T CA -0.575 61.544 62.100 0.032 0.000 0.957 102 T CB 1.617 70.555 68.868 0.116 0.000 0.942 102 T HN 0.682 nan 8.240 nan 0.000 0.439 103 K N 3.659 124.070 120.400 0.019 0.000 2.284 103 K HA 0.404 4.723 4.320 -0.002 0.000 0.287 103 K C -0.803 175.844 176.600 0.077 0.000 1.081 103 K CA -0.714 55.590 56.287 0.029 0.000 0.910 103 K CB 0.278 32.793 32.500 0.025 0.000 1.088 103 K HN 0.339 nan 8.250 nan 0.000 0.478 104 L N 4.611 125.904 121.223 0.117 0.000 2.262 104 L HA 0.310 4.649 4.340 -0.002 0.000 0.288 104 L C -0.501 176.437 176.870 0.113 0.000 1.035 104 L CA 0.097 55.014 54.840 0.129 0.000 0.820 104 L CB 1.164 43.339 42.059 0.193 0.000 1.204 104 L HN 0.670 nan 8.230 nan 0.000 0.424 105 E N 4.069 124.337 120.200 0.113 0.000 2.222 105 E HA 0.365 4.714 4.350 -0.002 0.000 0.272 105 E C -1.589 175.068 176.600 0.095 0.000 0.982 105 E CA -0.954 55.527 56.400 0.134 0.000 0.842 105 E CB 1.824 31.660 29.700 0.228 0.000 1.144 105 E HN 0.637 nan 8.360 nan 0.000 0.397 106 L N 3.153 124.408 121.223 0.053 0.000 2.295 106 L HA 0.373 4.712 4.340 -0.002 0.000 0.285 106 L C -0.618 176.209 176.870 -0.071 0.000 1.035 106 L CA -0.302 54.531 54.840 -0.012 0.000 0.806 106 L CB 1.110 43.135 42.059 -0.057 0.000 1.214 106 L HN 0.414 nan 8.230 nan 0.000 0.426 107 K N 4.830 125.192 120.400 -0.063 0.000 2.276 107 K HA 0.432 4.751 4.320 -0.002 0.000 0.283 107 K C -0.566 175.852 176.600 -0.304 0.000 1.044 107 K CA -0.396 55.811 56.287 -0.133 0.000 0.944 107 K CB 0.969 33.489 32.500 0.034 0.000 1.012 107 K HN 0.680 nan 8.250 nan 0.000 0.472 108 R N 0.359 120.474 120.500 -0.642 0.000 2.869 108 R HA 0.621 4.960 4.340 -0.002 0.000 0.263 108 R C -1.034 175.135 176.300 -0.217 0.000 1.066 108 R CA -1.018 54.838 56.100 -0.407 0.000 0.960 108 R CB 0.739 30.777 30.300 -0.437 0.000 1.221 108 R HN 0.461 nan 8.270 nan 0.000 0.474 109 A N 1.181 123.963 122.820 -0.063 0.000 2.561 109 A HA 0.106 4.425 4.320 -0.002 0.000 0.234 109 A C -0.615 177.079 177.584 0.184 0.000 1.055 109 A CA 0.085 52.157 52.037 0.058 0.000 0.756 109 A CB -0.305 18.722 19.000 0.044 0.000 0.986 109 A HN 0.670 nan 8.150 nan 0.000 0.505 110 D N 0.763 121.316 120.400 0.255 0.000 2.425 110 D HA 0.462 5.101 4.640 -0.002 0.000 0.247 110 D C 0.204 176.674 176.300 0.282 0.000 1.147 110 D CA 1.344 55.553 54.000 0.348 0.000 0.879 110 D CB 1.038 41.984 40.800 0.243 0.000 1.179 110 D HN 0.754 nan 8.370 nan 0.000 0.456 111 A N 1.277 124.307 122.820 0.348 0.000 2.414 111 A HA 0.739 5.058 4.320 -0.002 0.000 0.306 111 A C -0.524 177.222 177.584 0.270 0.000 1.054 111 A CA -0.756 51.435 52.037 0.256 0.000 0.724 111 A CB 1.553 20.679 19.000 0.209 0.000 1.267 111 A HN 0.540 nan 8.150 nan 0.000 0.418 112 A N 3.189 126.122 122.820 0.189 0.000 2.354 112 A HA 0.729 5.048 4.320 -0.002 0.000 0.269 112 A C -2.272 175.368 177.584 0.094 0.000 1.109 112 A CA -1.433 50.685 52.037 0.135 0.000 0.800 112 A CB -0.208 18.859 19.000 0.111 0.000 1.045 112 A HN 0.617 nan 8.150 nan 0.000 0.489 113 P HA 0.198 nan 4.420 nan 0.000 0.275 113 P C -0.532 176.803 177.300 0.059 0.000 1.228 113 P CA 0.026 63.169 63.100 0.071 0.000 0.786 113 P CB 0.762 32.374 31.700 -0.147 0.000 0.927 114 T N 2.052 116.667 114.554 0.100 0.000 2.738 114 T HA 0.294 4.643 4.350 -0.002 0.000 0.298 114 T C 0.286 175.044 174.700 0.097 0.000 0.962 114 T CA -0.294 61.856 62.100 0.083 0.000 0.972 114 T CB 0.177 69.097 68.868 0.088 0.000 0.928 114 T HN 0.093 nan 8.240 nan 0.000 0.474 115 V N 3.305 123.257 119.914 0.064 0.000 2.617 115 V HA 0.663 4.782 4.120 -0.002 0.000 0.298 115 V C 0.168 176.310 176.094 0.081 0.000 1.048 115 V CA -0.635 61.707 62.300 0.070 0.000 0.964 115 V CB 1.855 33.678 31.823 -0.001 0.000 1.004 115 V HN 0.920 nan 8.190 nan 0.000 0.466 116 S N 3.719 119.501 115.700 0.136 0.000 2.572 116 S HA 0.605 5.074 4.470 -0.002 0.000 0.274 116 S C -0.691 173.888 174.600 -0.035 0.000 1.150 116 S CA -0.359 57.875 58.200 0.056 0.000 0.944 116 S CB 1.753 65.119 63.200 0.278 0.000 1.071 116 S HN 0.675 nan 8.310 nan 0.000 0.479 117 I N 2.471 122.843 120.570 -0.331 0.000 2.707 117 I HA 0.749 4.918 4.170 -0.002 0.000 0.309 117 I C -1.794 173.884 176.117 -0.731 0.000 1.001 117 I CA -1.050 60.109 61.300 -0.235 0.000 1.129 117 I CB 1.043 39.031 38.000 -0.020 0.000 1.308 117 I HN 0.603 nan 8.210 nan 0.000 0.466 118 F N 5.432 125.318 119.950 -0.107 0.000 2.588 118 F HA 0.477 5.002 4.527 -0.002 0.000 0.314 118 F C -2.356 173.187 175.800 -0.429 0.000 1.134 118 F CA -1.716 56.143 58.000 -0.234 0.000 0.961 118 F CB 1.601 40.470 39.000 -0.218 0.000 1.239 118 F HN 0.237 nan 8.300 nan 0.000 0.448 119 P HA 0.311 nan 4.420 nan 0.000 0.276 119 P C -2.796 174.240 177.300 -0.441 0.000 1.261 119 P CA -1.888 60.694 63.100 -0.863 0.000 0.800 119 P CB 0.578 31.708 31.700 -0.950 0.000 1.066 120 P HA 0.053 nan 4.420 nan 0.000 0.271 120 P C 0.398 177.552 177.300 -0.244 0.000 1.226 120 P CA 0.257 63.114 63.100 -0.405 0.000 0.765 120 P CB 0.089 31.401 31.700 -0.646 0.000 0.835 121 S N 1.720 117.317 115.700 -0.173 0.000 2.580 121 S HA -0.001 4.467 4.470 -0.002 0.000 0.266 121 S C 1.512 176.061 174.600 -0.085 0.000 1.354 121 S CA 0.306 58.443 58.200 -0.105 0.000 1.008 121 S CB 0.190 63.340 63.200 -0.084 0.000 0.898 121 S HN 0.481 nan 8.310 nan 0.000 0.555 122 S N 0.770 116.442 115.700 -0.047 0.000 2.402 122 S HA -0.131 4.338 4.470 -0.002 0.000 0.229 122 S C 1.353 175.933 174.600 -0.032 0.000 1.021 122 S CA 1.028 59.212 58.200 -0.026 0.000 0.974 122 S CB -0.720 62.475 63.200 -0.008 0.000 0.800 122 S HN 0.807 nan 8.310 nan 0.000 0.484 123 E N 1.702 121.878 120.200 -0.040 0.000 2.028 123 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 123 E C 2.269 178.839 176.600 -0.050 0.000 0.988 123 E CA 1.330 57.707 56.400 -0.039 0.000 0.799 123 E CB -0.389 29.288 29.700 -0.038 0.000 0.755 123 E HN 0.739 nan 8.360 nan 0.000 0.447 124 Q N 0.283 120.040 119.800 -0.072 0.000 2.096 124 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 124 Q C 2.094 178.044 176.000 -0.084 0.000 0.982 124 Q CA 1.130 56.880 55.803 -0.088 0.000 0.850 124 Q CB -0.133 28.530 28.738 -0.126 0.000 0.901 124 Q HN 0.222 nan 8.270 nan 0.000 0.422 125 L N 0.765 121.938 121.223 -0.083 0.000 2.043 125 L HA -0.216 4.123 4.340 -0.002 0.000 0.212 125 L C 2.631 179.484 176.870 -0.028 0.000 1.075 125 L CA 2.512 57.318 54.840 -0.057 0.000 0.752 125 L CB -1.040 41.002 42.059 -0.028 0.000 0.891 125 L HN 0.562 nan 8.230 nan 0.000 0.432 126 T N -4.802 109.738 114.554 -0.024 0.000 2.720 126 T HA -0.209 4.140 4.350 -0.002 0.000 0.268 126 T C 1.962 176.650 174.700 -0.019 0.000 1.037 126 T CA 1.652 63.743 62.100 -0.015 0.000 1.144 126 T CB -0.846 68.013 68.868 -0.015 0.000 0.864 126 T HN 0.310 nan 8.240 nan 0.000 0.444 127 S N 0.827 116.509 115.700 -0.029 0.000 2.465 127 S HA 0.237 4.706 4.470 -0.002 0.000 0.241 127 S C 1.748 176.331 174.600 -0.027 0.000 1.000 127 S CA 0.995 59.177 58.200 -0.030 0.000 0.964 127 S CB -0.769 62.407 63.200 -0.040 0.000 0.763 127 S HN 1.202 nan 8.310 nan 0.000 0.512 128 G N 0.036 108.821 108.800 -0.026 0.000 2.148 128 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.203 128 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.203 128 G C 0.058 174.940 174.900 -0.031 0.000 0.993 128 G CA -0.335 44.754 45.100 -0.020 0.000 0.661 128 G HN 0.894 nan 8.290 nan 0.000 0.518 129 G N -1.231 107.538 108.800 -0.052 0.000 2.694 129 G HA2 1.025 4.983 3.960 -0.002 0.000 0.290 129 G HA3 1.025 4.983 3.960 -0.002 0.000 0.290 129 G C -0.753 174.068 174.900 -0.131 0.000 1.386 129 G CA 0.181 45.234 45.100 -0.078 0.000 0.872 129 G HN 1.733 nan 8.290 nan 0.000 0.475 130 A N -0.171 122.537 122.820 -0.187 0.000 2.488 130 A HA 0.832 5.151 4.320 -0.002 0.000 0.298 130 A C -0.627 176.751 177.584 -0.343 0.000 1.044 130 A CA -0.493 51.343 52.037 -0.336 0.000 0.693 130 A CB 1.719 20.388 19.000 -0.552 0.000 1.272 130 A HN 1.092 nan 8.150 nan 0.000 0.402 131 S N 0.448 115.930 115.700 -0.364 0.000 2.557 131 S HA 0.601 5.070 4.470 -0.002 0.000 0.291 131 S C -0.773 173.610 174.600 -0.363 0.000 1.116 131 S CA -0.503 57.499 58.200 -0.330 0.000 0.992 131 S CB 1.702 64.756 63.200 -0.244 0.000 1.028 131 S HN 0.789 nan 8.310 nan 0.000 0.484 132 V N 3.657 123.342 119.914 -0.382 0.000 2.328 132 V HA 0.393 4.512 4.120 -0.002 0.000 0.278 132 V C -0.235 175.780 176.094 -0.132 0.000 1.021 132 V CA -0.659 61.481 62.300 -0.266 0.000 0.838 132 V CB 1.196 32.902 31.823 -0.196 0.000 0.999 132 V HN 0.693 nan 8.190 nan 0.000 0.447 133 V N 4.032 123.928 119.914 -0.029 0.000 2.439 133 V HA 0.349 4.468 4.120 -0.002 0.000 0.282 133 V C 0.124 176.298 176.094 0.134 0.000 1.039 133 V CA -0.400 61.867 62.300 -0.055 0.000 0.913 133 V CB 1.550 33.122 31.823 -0.418 0.000 0.983 133 V HN 0.989 nan 8.190 nan 0.000 0.460 134 c N 7.070 125.761 118.600 0.151 0.000 2.386 134 c HA 0.638 5.207 4.570 -0.002 0.000 0.318 134 c C -0.527 173.589 174.090 0.044 0.000 1.128 134 c CA -0.779 55.612 56.329 0.104 0.000 1.438 134 c CB -0.931 41.568 42.510 -0.018 0.000 1.987 134 c HN 0.654 nan 8.230 nan 0.000 0.426 135 F N 5.452 125.533 119.950 0.218 0.000 2.396 135 F HA 0.632 5.158 4.527 -0.002 0.000 0.343 135 F C 0.146 176.003 175.800 0.095 0.000 1.104 135 F CA -0.635 57.446 58.000 0.135 0.000 1.161 135 F CB 1.050 40.142 39.000 0.155 0.000 1.146 135 F HN 0.311 nan 8.300 nan 0.000 0.522 136 L N 4.290 125.686 121.223 0.289 0.000 2.342 136 L HA 0.390 4.729 4.340 -0.002 0.000 0.276 136 L C -0.459 176.582 176.870 0.284 0.000 0.997 136 L CA -0.224 54.718 54.840 0.169 0.000 0.838 136 L CB 1.176 43.241 42.059 0.011 0.000 1.224 136 L HN 0.548 nan 8.230 nan 0.000 0.416 137 N N 2.000 120.855 118.700 0.259 0.000 2.362 137 N HA 0.389 5.127 4.740 -0.002 0.000 0.299 137 N C -0.715 174.954 175.510 0.266 0.000 1.170 137 N CA -1.110 52.084 53.050 0.241 0.000 0.825 137 N CB 1.098 39.655 38.487 0.116 0.000 1.299 137 N HN 0.513 nan 8.380 nan 0.000 0.502 138 N N 0.627 119.409 118.700 0.137 0.000 2.684 138 N HA -0.223 4.516 4.740 -0.002 0.000 0.284 138 N C -1.538 174.044 175.510 0.122 0.000 1.067 138 N CA 0.824 53.903 53.050 0.049 0.000 0.791 138 N CB -1.238 37.271 38.487 0.036 0.000 0.934 138 N HN 0.373 nan 8.380 nan 0.000 0.566 139 F N -1.414 118.584 119.950 0.079 0.000 2.611 139 F HA 0.846 5.372 4.527 -0.002 0.000 0.324 139 F C -0.604 175.338 175.800 0.237 0.000 1.061 139 F CA -1.562 56.466 58.000 0.046 0.000 0.954 139 F CB 1.474 40.346 39.000 -0.212 0.000 1.301 139 F HN 0.046 nan 8.300 nan 0.000 0.482 140 Y N 2.225 122.696 120.300 0.286 0.000 2.480 140 Y HA 0.524 5.073 4.550 -0.002 0.000 0.329 140 Y C -2.961 173.226 175.900 0.478 0.000 1.127 140 Y CA -2.171 56.132 58.100 0.339 0.000 1.037 140 Y CB 2.430 41.012 38.460 0.203 0.000 1.320 140 Y HN 0.561 nan 8.280 nan 0.000 0.446 141 P HA 0.159 nan 4.420 nan 0.000 0.288 141 P C -0.080 177.099 177.300 -0.203 0.000 1.291 141 P CA 0.657 63.047 63.100 -1.183 0.000 0.766 141 P CB 0.685 31.875 31.700 -0.850 0.000 1.242 142 K N -0.581 119.549 120.400 -0.451 0.000 2.062 142 K HA -0.064 4.255 4.320 -0.002 0.000 0.205 142 K C 0.882 177.528 176.600 0.076 0.000 1.051 142 K CA 1.429 57.488 56.287 -0.379 0.000 0.941 142 K CB -1.536 30.442 32.500 -0.869 0.000 0.719 142 K HN 0.555 nan 8.250 nan 0.000 0.440 143 D N 0.400 120.787 120.400 -0.021 0.000 2.570 143 D HA 0.197 4.836 4.640 -0.002 0.000 0.243 143 D C -0.431 175.961 176.300 0.152 0.000 1.171 143 D CA 0.633 54.643 54.000 0.017 0.000 0.879 143 D CB 0.316 41.083 40.800 -0.055 0.000 1.143 143 D HN 0.349 nan 8.370 nan 0.000 0.511 144 I N 2.077 122.729 120.570 0.136 0.000 3.191 144 I HA 0.370 4.538 4.170 -0.002 0.000 0.313 144 I C -1.298 174.863 176.117 0.074 0.000 1.193 144 I CA -0.750 60.595 61.300 0.076 0.000 0.968 144 I CB 2.469 40.393 38.000 -0.127 0.000 1.262 144 I HN 0.184 nan 8.210 nan 0.000 0.456 145 N N 2.995 121.710 118.700 0.025 0.000 2.616 145 N HA 0.362 5.101 4.740 -0.002 0.000 0.281 145 N C -1.903 173.611 175.510 0.007 0.000 1.145 145 N CA -0.198 52.881 53.050 0.049 0.000 0.919 145 N CB 1.828 40.336 38.487 0.035 0.000 1.509 145 N HN 0.311 nan 8.380 nan 0.000 0.537 146 V N 2.357 122.288 119.914 0.028 0.000 2.863 146 V HA 0.536 4.655 4.120 -0.002 0.000 0.307 146 V C 0.189 176.271 176.094 -0.021 0.000 1.061 146 V CA -0.334 61.939 62.300 -0.044 0.000 1.024 146 V CB 1.798 33.594 31.823 -0.046 0.000 1.049 146 V HN 0.590 nan 8.190 nan 0.000 0.471 147 K N 1.836 122.162 120.400 -0.124 0.000 2.550 147 K HA 0.383 4.702 4.320 -0.002 0.000 0.252 147 K C -2.258 174.256 176.600 -0.143 0.000 0.943 147 K CA -0.560 55.705 56.287 -0.036 0.000 0.806 147 K CB 1.519 34.012 32.500 -0.012 0.000 1.289 147 K HN 0.593 nan 8.250 nan 0.000 0.435 148 W N 3.524 124.853 121.300 0.050 0.000 2.520 148 W HA 0.480 5.139 4.660 -0.002 0.000 0.323 148 W C -0.314 176.237 176.519 0.054 0.000 1.062 148 W CA -0.469 56.916 57.345 0.067 0.000 1.215 148 W CB 1.623 31.137 29.460 0.089 0.000 1.340 148 W HN 0.230 nan 8.180 nan 0.000 0.516 149 K N 4.052 124.616 120.400 0.274 0.000 2.378 149 K HA 0.611 4.930 4.320 -0.002 0.000 0.252 149 K C -1.013 175.652 176.600 0.108 0.000 0.931 149 K CA -0.882 55.491 56.287 0.142 0.000 0.794 149 K CB 2.284 34.810 32.500 0.044 0.000 1.181 149 K HN 0.354 nan 8.250 nan 0.000 0.425 150 I N 2.525 123.114 120.570 0.031 0.000 2.389 150 I HA 0.105 4.274 4.170 -0.002 0.000 0.288 150 I C -0.447 175.572 176.117 -0.163 0.000 0.999 150 I CA -0.489 60.733 61.300 -0.130 0.000 1.129 150 I CB 1.611 39.613 38.000 0.004 0.000 1.288 150 I HN 0.677 nan 8.210 nan 0.000 0.444 151 D N 5.311 125.539 120.400 -0.287 0.000 2.737 151 D HA -0.207 4.431 4.640 -0.002 0.000 0.233 151 D C 1.153 177.352 176.300 -0.169 0.000 1.155 151 D CA 1.743 55.583 54.000 -0.268 0.000 0.667 151 D CB -0.802 39.759 40.800 -0.397 0.000 1.060 151 D HN 1.163 nan 8.370 nan 0.000 0.427 152 G N -1.622 107.107 108.800 -0.119 0.000 2.176 152 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.253 152 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.253 152 G C 0.344 175.220 174.900 -0.040 0.000 0.979 152 G CA 0.406 45.462 45.100 -0.072 0.000 0.641 152 G HN 0.536 nan 8.290 nan 0.000 0.530 153 S N 0.528 116.210 115.700 -0.030 0.000 2.429 153 S HA 0.457 4.926 4.470 -0.002 0.000 0.302 153 S C 0.134 174.765 174.600 0.051 0.000 1.115 153 S CA -0.409 57.797 58.200 0.010 0.000 1.095 153 S CB 1.709 64.919 63.200 0.018 0.000 0.987 153 S HN 0.475 nan 8.310 nan 0.000 0.474 154 E N 2.682 122.915 120.200 0.055 0.000 2.341 154 E HA -0.009 4.340 4.350 -0.002 0.000 0.256 154 E C 0.035 176.697 176.600 0.103 0.000 1.125 154 E CA -0.252 56.199 56.400 0.084 0.000 0.939 154 E CB 0.321 30.058 29.700 0.062 0.000 0.991 154 E HN 0.269 nan 8.360 nan 0.000 0.458 155 R N 3.847 124.437 120.500 0.150 0.000 2.196 155 R HA 0.065 4.404 4.340 -0.002 0.000 0.340 155 R C 0.296 176.681 176.300 0.141 0.000 1.043 155 R CA -0.033 56.149 56.100 0.136 0.000 0.883 155 R CB 0.847 31.238 30.300 0.152 0.000 1.078 155 R HN 0.552 nan 8.270 nan 0.000 0.462 156 Q N 2.363 122.222 119.800 0.098 0.000 2.226 156 Q HA 0.231 4.570 4.340 -0.002 0.000 0.199 156 Q C -0.400 175.641 176.000 0.068 0.000 0.945 156 Q CA 1.023 56.883 55.803 0.095 0.000 0.861 156 Q CB 0.332 29.116 28.738 0.076 0.000 0.953 156 Q HN 0.650 nan 8.270 nan 0.000 0.490 157 N N -0.494 118.232 118.700 0.043 0.000 2.525 157 N HA 0.419 5.158 4.740 -0.002 0.000 0.271 157 N C 0.104 175.608 175.510 -0.010 0.000 1.194 157 N CA 1.053 54.115 53.050 0.020 0.000 0.964 157 N CB 1.058 39.554 38.487 0.015 0.000 1.126 157 N HN 0.313 nan 8.380 nan 0.000 0.452 158 G N -0.663 108.123 108.800 -0.023 0.000 2.137 158 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.237 158 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.237 158 G C -0.634 174.201 174.900 -0.107 0.000 1.002 158 G CA -0.057 45.005 45.100 -0.064 0.000 0.702 158 G HN 0.437 nan 8.290 nan 0.000 0.515 159 V N 1.044 120.921 119.914 -0.061 0.000 2.448 159 V HA 0.709 4.827 4.120 -0.002 0.000 0.295 159 V C 0.395 176.484 176.094 -0.008 0.000 1.025 159 V CA -0.746 61.515 62.300 -0.065 0.000 0.859 159 V CB 1.835 33.676 31.823 0.029 0.000 0.988 159 V HN 0.305 nan 8.190 nan 0.000 0.431 160 L N 5.264 126.467 121.223 -0.033 0.000 2.349 160 L HA 0.618 4.956 4.340 -0.002 0.000 0.278 160 L C -0.381 176.450 176.870 -0.065 0.000 0.996 160 L CA -0.464 54.363 54.840 -0.022 0.000 0.825 160 L CB 1.777 43.814 42.059 -0.037 0.000 1.243 160 L HN 0.574 nan 8.230 nan 0.000 0.412 161 N N 1.366 119.987 118.700 -0.132 0.000 2.384 161 N HA 0.509 5.248 4.740 -0.002 0.000 0.301 161 N C -1.107 173.910 175.510 -0.821 0.000 1.133 161 N CA -0.405 52.365 53.050 -0.467 0.000 0.853 161 N CB 2.390 40.562 38.487 -0.525 0.000 1.241 161 N HN 0.412 nan 8.380 nan 0.000 0.502 162 S N 0.869 115.994 115.700 -0.960 0.000 2.619 162 S HA 0.564 5.032 4.470 -0.002 0.000 0.280 162 S C -1.763 172.518 174.600 -0.532 0.000 1.150 162 S CA -0.761 57.082 58.200 -0.596 0.000 0.978 162 S CB 0.591 63.698 63.200 -0.155 0.000 1.041 162 S HN 0.411 nan 8.310 nan 0.000 0.485 163 W N 3.645 125.022 121.300 0.128 0.000 2.632 163 W HA 0.362 5.021 4.660 -0.002 0.000 0.328 163 W C 0.653 177.249 176.519 0.128 0.000 1.044 163 W CA -0.970 56.466 57.345 0.153 0.000 1.225 163 W CB 1.440 30.990 29.460 0.151 0.000 1.396 163 W HN 0.727 nan 8.180 nan 0.000 0.499 164 T N -1.339 113.406 114.554 0.318 0.000 2.770 164 T HA 0.249 4.598 4.350 -0.002 0.000 0.281 164 T C -0.105 174.745 174.700 0.248 0.000 0.981 164 T CA -0.492 61.731 62.100 0.205 0.000 0.955 164 T CB 1.482 70.410 68.868 0.100 0.000 1.060 164 T HN 0.189 nan 8.240 nan 0.000 0.531 165 D N 0.308 120.797 120.400 0.147 0.000 2.277 165 D HA 0.192 4.831 4.640 -0.002 0.000 0.250 165 D C 0.107 176.382 176.300 -0.042 0.000 1.032 165 D CA -0.431 53.658 54.000 0.148 0.000 0.947 165 D CB 1.132 41.985 40.800 0.088 0.000 1.159 165 D HN 0.707 nan 8.370 nan 0.000 0.460 166 Q N 1.257 120.911 119.800 -0.243 0.000 2.618 166 Q HA -0.140 4.199 4.340 -0.002 0.000 0.344 166 Q C -0.513 175.284 176.000 -0.339 0.000 1.073 166 Q CA 0.460 55.838 55.803 -0.708 0.000 1.105 166 Q CB 0.273 28.648 28.738 -0.605 0.000 1.028 166 Q HN 0.313 nan 8.270 nan 0.000 0.397 167 D N 1.366 121.572 120.400 -0.324 0.000 2.399 167 D HA -0.009 4.630 4.640 -0.002 0.000 0.241 167 D C 0.665 176.874 176.300 -0.151 0.000 1.133 167 D CA 0.579 54.469 54.000 -0.184 0.000 0.890 167 D CB 0.902 41.609 40.800 -0.155 0.000 1.201 167 D HN 0.567 nan 8.370 nan 0.000 0.432 168 S N 2.657 118.297 115.700 -0.100 0.000 2.501 168 S HA -0.054 4.415 4.470 -0.002 0.000 0.220 168 S C 1.607 176.170 174.600 -0.062 0.000 0.997 168 S CA -0.026 58.129 58.200 -0.074 0.000 0.919 168 S CB 0.008 63.178 63.200 -0.051 0.000 0.778 168 S HN 0.477 nan 8.310 nan 0.000 0.523 169 K N 1.786 122.149 120.400 -0.063 0.000 2.186 169 K HA -0.053 4.266 4.320 -0.002 0.000 0.202 169 K C 0.315 176.882 176.600 -0.055 0.000 1.052 169 K CA 1.696 57.954 56.287 -0.049 0.000 0.965 169 K CB 0.052 32.527 32.500 -0.042 0.000 0.746 169 K HN 0.602 nan 8.250 nan 0.000 0.457 170 D N -2.702 117.652 120.400 -0.077 0.000 2.516 170 D HA 0.090 4.729 4.640 -0.002 0.000 0.241 170 D C -0.050 176.180 176.300 -0.117 0.000 1.246 170 D CA -0.022 53.931 54.000 -0.079 0.000 0.808 170 D CB 0.436 41.201 40.800 -0.058 0.000 1.147 170 D HN -0.064 nan 8.370 nan 0.000 0.527 171 S N -0.715 114.889 115.700 -0.159 0.000 3.382 171 S HA -0.187 4.282 4.470 -0.002 0.000 0.293 171 S C 0.677 175.102 174.600 -0.292 0.000 1.262 171 S CA 1.186 59.247 58.200 -0.231 0.000 0.969 171 S CB -2.449 60.618 63.200 -0.221 0.000 1.136 171 S HN 0.866 nan 8.310 nan 0.000 0.635 172 T N -1.390 113.016 114.554 -0.246 0.000 2.849 172 T HA 0.744 5.093 4.350 -0.002 0.000 0.276 172 T C -0.163 174.248 174.700 -0.482 0.000 0.971 172 T CA -0.523 61.446 62.100 -0.218 0.000 0.949 172 T CB 0.868 69.671 68.868 -0.109 0.000 1.093 172 T HN 0.174 nan 8.240 nan 0.000 0.545 173 Y N -1.067 118.976 120.300 -0.428 0.000 2.598 173 Y HA 0.689 5.238 4.550 -0.002 0.000 0.340 173 Y C 0.552 176.060 175.900 -0.652 0.000 1.038 173 Y CA -0.758 57.030 58.100 -0.521 0.000 1.100 173 Y CB 2.624 40.713 38.460 -0.620 0.000 1.281 173 Y HN 0.817 nan 8.280 nan 0.000 0.488 174 S N 1.591 117.279 115.700 -0.021 0.000 2.651 174 S HA 0.761 5.230 4.470 -0.002 0.000 0.279 174 S C -1.535 173.293 174.600 0.381 0.000 1.148 174 S CA -0.923 57.408 58.200 0.217 0.000 0.837 174 S CB 2.262 65.516 63.200 0.090 0.000 1.138 174 S HN 0.621 nan 8.310 nan 0.000 0.478 175 M N 1.545 121.343 119.600 0.330 0.000 2.426 175 M HA 0.523 5.002 4.480 -0.002 0.000 0.289 175 M C -1.956 174.413 176.300 0.115 0.000 1.168 175 M CA -0.245 55.132 55.300 0.129 0.000 0.933 175 M CB 1.931 34.586 32.600 0.091 0.000 1.750 175 M HN 0.623 nan 8.290 nan 0.000 0.494 176 S N 1.885 117.593 115.700 0.012 0.000 2.482 176 S HA 0.783 5.252 4.470 -0.002 0.000 0.303 176 S C -1.388 173.197 174.600 -0.024 0.000 1.091 176 S CA -0.378 57.918 58.200 0.159 0.000 1.057 176 S CB 1.844 65.199 63.200 0.260 0.000 1.031 176 S HN 0.715 nan 8.310 nan 0.000 0.485 177 S N 2.644 118.383 115.700 0.064 0.000 2.594 177 S HA 0.713 5.182 4.470 -0.002 0.000 0.296 177 S C -1.291 173.441 174.600 0.219 0.000 1.124 177 S CA -0.397 57.894 58.200 0.151 0.000 1.011 177 S CB 1.348 64.724 63.200 0.292 0.000 1.016 177 S HN 0.735 nan 8.310 nan 0.000 0.485 178 T N 5.353 119.938 114.554 0.052 0.000 2.879 178 T HA 0.414 4.763 4.350 -0.002 0.000 0.290 178 T C -1.240 173.240 174.700 -0.367 0.000 0.993 178 T CA -0.542 61.472 62.100 -0.143 0.000 0.975 178 T CB 1.225 70.008 68.868 -0.142 0.000 0.981 178 T HN 0.592 nan 8.240 nan 0.000 0.439 179 L N 4.063 124.844 121.223 -0.737 0.000 2.276 179 L HA 0.565 4.904 4.340 -0.002 0.000 0.286 179 L C -0.724 175.868 176.870 -0.463 0.000 1.024 179 L CA -0.219 54.156 54.840 -0.774 0.000 0.826 179 L CB 0.846 42.062 42.059 -1.406 0.000 1.211 179 L HN 0.597 nan 8.230 nan 0.000 0.422 180 T N 6.499 120.878 114.554 -0.292 0.000 2.829 180 T HA 0.706 5.055 4.350 -0.002 0.000 0.282 180 T C 0.057 174.668 174.700 -0.147 0.000 0.990 180 T CA -0.236 61.737 62.100 -0.212 0.000 1.028 180 T CB 1.708 70.480 68.868 -0.160 0.000 0.951 180 T HN 0.537 nan 8.240 nan 0.000 0.460 181 L N 1.342 122.489 121.223 -0.126 0.000 2.389 181 L HA 0.662 5.001 4.340 -0.002 0.000 0.249 181 L C 0.486 177.325 176.870 -0.051 0.000 1.083 181 L CA -1.325 53.479 54.840 -0.059 0.000 0.876 181 L CB 2.151 44.214 42.059 0.006 0.000 1.489 181 L HN 0.649 nan 8.230 nan 0.000 0.412 182 T N -3.211 111.334 114.554 -0.015 0.000 2.922 182 T HA 0.248 4.597 4.350 -0.002 0.000 0.285 182 T C 0.773 175.493 174.700 0.033 0.000 1.005 182 T CA -0.542 61.553 62.100 -0.009 0.000 1.061 182 T CB 1.692 70.558 68.868 -0.005 0.000 1.007 182 T HN 0.702 nan 8.240 nan 0.000 0.502 183 K N 1.251 121.669 120.400 0.030 0.000 2.032 183 K HA -0.255 4.063 4.320 -0.002 0.000 0.218 183 K C 1.560 178.231 176.600 0.117 0.000 1.054 183 K CA 2.531 58.869 56.287 0.085 0.000 0.941 183 K CB -0.516 32.016 32.500 0.052 0.000 0.720 183 K HN 0.762 nan 8.250 nan 0.000 0.449 184 D N 0.523 120.961 120.400 0.062 0.000 2.127 184 D HA -0.230 4.409 4.640 -0.002 0.000 0.190 184 D C 1.954 178.279 176.300 0.041 0.000 1.000 184 D CA 1.243 55.270 54.000 0.045 0.000 0.839 184 D CB -0.356 40.457 40.800 0.022 0.000 0.955 184 D HN 0.365 nan 8.370 nan 0.000 0.446 185 E N 0.258 120.475 120.200 0.028 0.000 2.065 185 E HA -0.215 4.134 4.350 -0.002 0.000 0.201 185 E C 2.158 178.778 176.600 0.034 0.000 1.016 185 E CA 0.960 57.351 56.400 -0.015 0.000 0.818 185 E CB -0.478 29.215 29.700 -0.012 0.000 0.749 185 E HN 0.416 nan 8.360 nan 0.000 0.453 186 Y N 1.748 122.049 120.300 0.002 0.000 2.207 186 Y HA -0.166 4.383 4.550 -0.002 0.000 0.287 186 Y C 1.862 177.856 175.900 0.157 0.000 1.156 186 Y CA 1.888 60.039 58.100 0.086 0.000 1.182 186 Y CB -0.053 38.395 38.460 -0.020 0.000 0.979 186 Y HN 0.069 nan 8.280 nan 0.000 0.521 187 E N -0.441 119.761 120.200 0.004 0.000 2.427 187 E HA -0.077 4.272 4.350 -0.002 0.000 0.196 187 E C 2.042 178.631 176.600 -0.018 0.000 1.028 187 E CA 0.210 56.565 56.400 -0.075 0.000 0.864 187 E CB -0.021 29.692 29.700 0.022 0.000 0.813 187 E HN 0.518 nan 8.360 nan 0.000 0.514 188 R N -0.158 120.354 120.500 0.020 0.000 2.193 188 R HA 0.048 4.387 4.340 -0.002 0.000 0.213 188 R C 0.931 177.390 176.300 0.266 0.000 1.055 188 R CA 0.670 56.826 56.100 0.093 0.000 0.995 188 R CB 0.145 30.477 30.300 0.054 0.000 0.893 188 R HN 0.286 nan 8.270 nan 0.000 0.459 189 H N -1.969 117.072 119.070 -0.049 0.000 2.915 189 H HA 0.235 4.790 4.556 -0.002 0.000 0.298 189 H C 0.532 175.775 175.328 -0.142 0.000 1.516 189 H CA -1.041 54.940 56.048 -0.112 0.000 1.480 189 H CB 1.451 31.113 29.762 -0.168 0.000 1.847 189 H HN -0.093 nan 8.280 nan 0.000 0.806 190 N N -0.448 118.180 118.700 -0.120 0.000 2.160 190 N HA -0.067 4.672 4.740 -0.002 0.000 0.242 190 N C -0.562 174.797 175.510 -0.251 0.000 1.204 190 N CA 0.287 53.257 53.050 -0.134 0.000 0.813 190 N CB 0.911 39.325 38.487 -0.122 0.000 1.384 190 N HN 0.319 nan 8.380 nan 0.000 0.476 191 S N 0.514 115.967 115.700 -0.412 0.000 2.429 191 S HA 0.501 4.970 4.470 -0.002 0.000 0.302 191 S C -1.627 172.630 174.600 -0.571 0.000 1.115 191 S CA -0.386 57.573 58.200 -0.401 0.000 1.095 191 S CB -0.052 62.990 63.200 -0.262 0.000 0.987 191 S HN 0.176 nan 8.310 nan 0.000 0.474 192 Y N 3.055 123.198 120.300 -0.262 0.000 2.376 192 Y HA 0.354 4.903 4.550 -0.002 0.000 0.326 192 Y C 0.673 176.640 175.900 0.113 0.000 0.970 192 Y CA -0.701 57.421 58.100 0.038 0.000 1.248 192 Y CB 1.586 40.198 38.460 0.253 0.000 1.117 192 Y HN 0.452 nan 8.280 nan 0.000 0.476 193 T N 2.207 116.869 114.554 0.181 0.000 2.902 193 T HA 0.326 4.675 4.350 -0.002 0.000 0.283 193 T C -0.866 173.767 174.700 -0.112 0.000 1.009 193 T CA -0.513 61.615 62.100 0.046 0.000 1.051 193 T CB 1.278 70.134 68.868 -0.019 0.000 0.999 193 T HN 0.692 nan 8.240 nan 0.000 0.474 194 c N 3.810 122.246 118.600 -0.273 0.000 2.291 194 c HA 0.499 5.068 4.570 -0.002 0.000 0.322 194 c C 0.107 173.994 174.090 -0.338 0.000 1.205 194 c CA -0.659 55.317 56.329 -0.590 0.000 1.495 194 c CB -0.924 41.195 42.510 -0.652 0.000 2.127 194 c HN 0.993 nan 8.230 nan 0.000 0.452 195 E N 4.083 124.100 120.200 -0.306 0.000 2.156 195 E HA 0.655 5.004 4.350 -0.002 0.000 0.279 195 E C -0.727 175.772 176.600 -0.168 0.000 0.965 195 E CA -0.222 56.072 56.400 -0.177 0.000 0.789 195 E CB 1.412 31.042 29.700 -0.116 0.000 1.098 195 E HN 0.849 nan 8.360 nan 0.000 0.397 196 A N 3.478 126.222 122.820 -0.126 0.000 2.335 196 A HA 0.429 4.748 4.320 -0.002 0.000 0.304 196 A C -0.476 177.069 177.584 -0.065 0.000 1.118 196 A CA -0.738 51.232 52.037 -0.111 0.000 0.757 196 A CB 1.291 20.207 19.000 -0.139 0.000 1.188 196 A HN 0.617 nan 8.150 nan 0.000 0.460 197 T N 0.376 114.904 114.554 -0.043 0.000 2.756 197 T HA 0.609 4.958 4.350 -0.002 0.000 0.290 197 T C -0.501 174.216 174.700 0.028 0.000 0.985 197 T CA -0.384 61.709 62.100 -0.012 0.000 0.955 197 T CB 0.434 69.293 68.868 -0.015 0.000 0.930 197 T HN 0.726 nan 8.240 nan 0.000 0.451 198 H N 2.677 121.697 119.070 -0.083 0.000 2.895 198 H HA 0.323 4.878 4.556 -0.002 0.000 0.373 198 H C 0.795 176.101 175.328 -0.037 0.000 1.174 198 H CA -0.892 55.108 56.048 -0.081 0.000 1.144 198 H CB 2.311 32.001 29.762 -0.120 0.000 1.793 198 H HN 0.797 nan 8.280 nan 0.000 0.551 199 K N 0.622 120.727 120.400 -0.492 0.000 2.515 199 K HA -0.049 4.270 4.320 -0.002 0.000 0.196 199 K C 0.681 177.192 176.600 -0.148 0.000 1.038 199 K CA 1.493 57.612 56.287 -0.280 0.000 0.967 199 K CB -0.142 32.181 32.500 -0.295 0.000 0.780 199 K HN 0.413 nan 8.250 nan 0.000 0.483 200 T N -1.399 113.126 114.554 -0.050 0.000 3.380 200 T HA 0.084 4.433 4.350 -0.002 0.000 0.250 200 T C 0.093 174.846 174.700 0.089 0.000 1.082 200 T CA -0.306 61.864 62.100 0.117 0.000 0.968 200 T CB -0.073 68.987 68.868 0.321 0.000 1.027 200 T HN 0.167 nan 8.240 nan 0.000 0.575 201 S N -0.702 115.023 115.700 0.042 0.000 2.551 201 S HA 0.220 4.689 4.470 -0.002 0.000 0.325 201 S C 0.712 175.317 174.600 0.009 0.000 0.963 201 S CA -0.485 57.733 58.200 0.030 0.000 0.876 201 S CB 0.453 63.678 63.200 0.041 0.000 1.132 201 S HN 0.210 nan 8.310 nan 0.000 0.458 202 T N 2.641 117.196 114.554 0.002 0.000 2.833 202 T HA 0.008 4.357 4.350 -0.002 0.000 0.269 202 T C 0.809 175.505 174.700 -0.005 0.000 1.054 202 T CA 1.280 63.376 62.100 -0.006 0.000 1.135 202 T CB -0.097 68.768 68.868 -0.005 0.000 0.869 202 T HN 0.575 nan 8.240 nan 0.000 0.466 203 S N 2.511 118.210 115.700 -0.001 0.000 2.489 203 S HA 0.345 4.814 4.470 -0.002 0.000 0.277 203 S C -2.304 172.293 174.600 -0.005 0.000 1.230 203 S CA -1.205 56.992 58.200 -0.004 0.000 1.053 203 S CB 1.104 64.303 63.200 -0.002 0.000 0.955 203 S HN 0.152 nan 8.310 nan 0.000 0.488 204 P HA 0.135 nan 4.420 nan 0.000 0.269 204 P C -0.805 176.481 177.300 -0.024 0.000 1.217 204 P CA -0.279 62.808 63.100 -0.020 0.000 0.783 204 P CB 0.305 31.987 31.700 -0.029 0.000 0.898 205 I N 1.879 122.429 120.570 -0.034 0.000 2.304 205 I HA 0.193 4.361 4.170 -0.002 0.000 0.291 205 I C -0.067 176.015 176.117 -0.059 0.000 1.018 205 I CA -0.267 61.011 61.300 -0.038 0.000 1.260 205 I CB 0.763 38.739 38.000 -0.040 0.000 1.390 205 I HN 0.032 nan 8.210 nan 0.000 0.475 206 V N 4.012 123.895 119.914 -0.051 0.000 2.495 206 V HA 0.729 4.848 4.120 -0.002 0.000 0.298 206 V C -0.455 175.607 176.094 -0.054 0.000 1.031 206 V CA -0.673 61.590 62.300 -0.063 0.000 0.871 206 V CB 1.676 33.468 31.823 -0.052 0.000 0.988 206 V HN 0.577 nan 8.190 nan 0.000 0.432 207 K N 3.236 123.596 120.400 -0.068 0.000 2.468 207 K HA 0.812 5.131 4.320 -0.002 0.000 0.252 207 K C -0.845 175.742 176.600 -0.023 0.000 0.932 207 K CA -0.316 55.944 56.287 -0.045 0.000 0.794 207 K CB 2.525 34.993 32.500 -0.052 0.000 1.241 207 K HN 1.122 nan 8.250 nan 0.000 0.428 208 S N 0.907 116.622 115.700 0.025 0.000 2.615 208 S HA 0.749 5.218 4.470 -0.002 0.000 0.269 208 S C -1.022 173.682 174.600 0.173 0.000 1.161 208 S CA -1.012 57.246 58.200 0.097 0.000 0.817 208 S CB 1.263 64.479 63.200 0.027 0.000 1.131 208 S HN 0.569 nan 8.310 nan 0.000 0.467 209 F N -0.194 119.812 119.950 0.093 0.000 2.640 209 F HA 0.802 5.328 4.527 -0.002 0.000 0.324 209 F C -1.113 174.776 175.800 0.148 0.000 1.077 209 F CA -0.825 57.229 58.000 0.090 0.000 0.965 209 F CB 1.648 40.698 39.000 0.084 0.000 1.351 209 F HN 0.707 nan 8.300 nan 0.000 0.487 210 N N 2.099 120.692 118.700 -0.179 0.000 2.480 210 N HA 0.210 4.948 4.740 -0.002 0.000 0.289 210 N C -1.511 174.007 175.510 0.014 0.000 1.073 210 N CA -0.573 52.319 53.050 -0.263 0.000 0.885 210 N CB 2.080 40.507 38.487 -0.099 0.000 1.421 210 N HN 0.934 nan 8.380 nan 0.000 0.503 211 R N 3.205 123.707 120.500 0.004 0.000 2.483 211 R HA 0.015 4.354 4.340 -0.002 0.000 0.329 211 R C -0.810 175.556 176.300 0.110 0.000 0.961 211 R CA 0.631 56.865 56.100 0.223 0.000 1.041 211 R CB -0.299 30.046 30.300 0.074 0.000 0.930 211 R HN 0.531 nan 8.270 nan 0.000 0.413 212 N N 4.455 123.239 118.700 0.140 0.000 2.626 212 N HA 0.043 4.782 4.740 -0.002 0.000 0.249 212 N C -1.335 174.220 175.510 0.076 0.000 1.021 212 N CA -0.727 52.373 53.050 0.083 0.000 0.886 212 N CB 1.257 39.791 38.487 0.078 0.000 1.149 212 N HN 0.462 nan 8.380 nan 0.000 0.517 213 E N 1.812 122.047 120.200 0.058 0.000 3.490 213 E HA -0.155 4.194 4.350 -0.002 0.000 0.232 213 E C 0.303 176.931 176.600 0.047 0.000 0.943 213 E CA 0.531 56.961 56.400 0.051 0.000 0.933 213 E CB -0.267 29.453 29.700 0.035 0.000 0.890 213 E HN 0.574 nan 8.360 nan 0.000 0.576 214 C N 0.000 119.332 119.300 0.053 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 214 C CA 0.000 59.044 59.018 0.043 0.000 1.963 214 C CB 0.000 27.769 27.740 0.048 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568