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 1zbe_1_2 DATA FIRST_RESID 12 DATA SEQUENCE DRLLTTRNGH TTSTTQSSVG VTYGYSTEED HVAGPNTSGL ETRVVQAERF DATA SEQUENCE FKKFLFDWTT DKPFGYLTKL ELPTDHHGVF GHLVDSYAYM RNGWDVEVSA DATA SEQUENCE VGNQFNGGCL LVAMVPEWKA FDTREKYQLT LFPHQFISPR TNMTAHITVP DATA SEQUENCE YLGVNRYDQY KKHKPWTLVV MVLSPLTVSN TAAPQIKVYA NIAPTYVHVA DATA SEQUENCE GELPSKE 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.303 176.300 0.004 0.000 2.045 12 D CA 0.000 54.001 54.000 0.002 0.000 0.868 12 D CB 0.000 40.801 40.800 0.002 0.000 0.688 13 R N 1.632 122.135 120.500 0.005 0.000 3.256 13 R HA 0.403 4.743 4.340 0.000 0.000 0.263 13 R C -0.273 176.031 176.300 0.008 0.000 1.388 13 R CA -0.418 55.687 56.100 0.007 0.000 1.580 13 R CB 0.792 31.096 30.300 0.008 0.000 1.255 13 R HN 0.335 nan 8.270 nan 0.000 0.640 14 L N 2.420 123.648 121.223 0.008 0.000 2.255 14 L HA 0.400 4.740 4.340 0.000 0.000 0.289 14 L C -0.884 175.994 176.870 0.014 0.000 1.046 14 L CA -0.331 54.515 54.840 0.010 0.000 0.816 14 L CB 0.738 42.802 42.059 0.008 0.000 1.197 14 L HN 0.399 nan 8.230 nan 0.000 0.427 15 L N 4.192 125.427 121.223 0.019 0.000 2.385 15 L HA 0.568 4.908 4.340 0.000 0.000 0.273 15 L C -0.743 176.152 176.870 0.042 0.000 0.990 15 L CA -0.233 54.624 54.840 0.028 0.000 0.821 15 L CB 2.290 44.364 42.059 0.025 0.000 1.279 15 L HN 0.542 nan 8.230 nan 0.000 0.412 16 T N 2.016 116.600 114.554 0.049 0.000 2.847 16 T HA 0.505 4.855 4.350 0.000 0.000 0.291 16 T C -0.429 174.328 174.700 0.095 0.000 0.998 16 T CA -0.203 61.936 62.100 0.064 0.000 0.967 16 T CB 1.045 69.941 68.868 0.047 0.000 0.954 16 T HN 0.621 nan 8.240 nan 0.000 0.441 17 T N 4.894 119.537 114.554 0.149 0.000 2.867 17 T HA 0.599 4.949 4.350 0.000 0.000 0.282 17 T C -0.271 174.569 174.700 0.233 0.000 1.000 17 T CA -0.734 61.495 62.100 0.215 0.000 1.042 17 T CB 1.102 70.197 68.868 0.379 0.000 0.973 17 T HN 0.707 nan 8.240 nan 0.000 0.465 18 R N 2.083 122.680 120.500 0.163 0.000 2.628 18 R HA 0.483 4.823 4.340 0.000 0.000 0.288 18 R C -1.454 174.847 176.300 0.002 0.000 0.980 18 R CA -0.644 55.528 56.100 0.121 0.000 0.891 18 R CB 0.913 31.263 30.300 0.084 0.000 1.188 18 R HN 0.695 nan 8.270 nan 0.000 0.450 19 N N 2.464 121.122 118.700 -0.070 0.000 2.558 19 N HA 0.341 5.081 4.740 0.000 0.000 0.285 19 N C -0.453 174.973 175.510 -0.141 0.000 1.112 19 N CA 0.283 53.198 53.050 -0.225 0.000 0.857 19 N CB 2.018 40.160 38.487 -0.574 0.000 1.376 19 N HN 0.960 nan 8.380 nan 0.000 0.526 20 G N 1.135 109.854 108.800 -0.135 0.000 2.574 20 G HA2 -0.332 3.628 3.960 0.000 0.000 0.286 20 G HA3 -0.332 3.628 3.960 0.000 0.000 0.286 20 G C -0.195 174.666 174.900 -0.065 0.000 1.212 20 G CA -0.139 44.844 45.100 -0.194 0.000 0.979 20 G HN 0.701 nan 8.290 nan 0.000 0.557 21 H N 1.930 121.017 119.070 0.029 0.000 2.708 21 H HA 0.410 4.966 4.556 0.000 0.000 0.309 21 H C 1.192 176.564 175.328 0.072 0.000 1.084 21 H CA 1.138 57.213 56.048 0.044 0.000 1.165 21 H CB -0.942 28.845 29.762 0.041 0.000 1.388 21 H HN 0.808 nan 8.280 nan 0.000 0.553 22 T N -1.638 113.026 114.554 0.184 0.000 2.886 22 T HA 0.543 4.893 4.350 0.000 0.000 0.292 22 T C 0.200 175.058 174.700 0.264 0.000 1.012 22 T CA -0.925 61.311 62.100 0.227 0.000 0.982 22 T CB 2.859 71.909 68.868 0.303 0.000 1.018 22 T HN 0.211 nan 8.240 nan 0.000 0.451 23 T N -1.073 113.611 114.554 0.216 0.000 2.916 23 T HA 0.814 5.164 4.350 0.000 0.000 0.292 23 T C -0.670 174.089 174.700 0.098 0.000 1.064 23 T CA -0.868 61.349 62.100 0.196 0.000 1.011 23 T CB 1.910 70.848 68.868 0.117 0.000 1.152 23 T HN 0.972 nan 8.240 nan 0.000 0.510 24 S N 0.627 116.366 115.700 0.065 0.000 2.566 24 S HA 0.676 5.146 4.470 0.000 0.000 0.273 24 S C -0.911 173.680 174.600 -0.014 0.000 1.157 24 S CA -0.348 57.804 58.200 -0.079 0.000 0.938 24 S CB 1.353 64.358 63.200 -0.325 0.000 1.087 24 S HN 1.392 nan 8.310 nan 0.000 0.474 25 T N 1.695 116.232 114.554 -0.028 0.000 2.893 25 T HA 0.783 5.133 4.350 0.000 0.000 0.293 25 T C -0.708 173.982 174.700 -0.017 0.000 1.027 25 T CA -0.377 61.722 62.100 -0.002 0.000 0.988 25 T CB 1.747 70.620 68.868 0.007 0.000 1.043 25 T HN 0.497 nan 8.240 nan 0.000 0.461 26 T N 3.068 117.621 114.554 -0.001 0.000 2.908 26 T HA 0.451 4.801 4.350 0.000 0.000 0.290 26 T C 0.411 175.112 174.700 0.001 0.000 1.034 26 T CA -0.796 61.301 62.100 -0.005 0.000 1.010 26 T CB 1.996 70.867 68.868 0.005 0.000 1.068 26 T HN 0.729 nan 8.240 nan 0.000 0.481 27 Q N 0.746 120.544 119.800 -0.004 0.000 2.155 27 Q HA 0.231 4.571 4.340 0.000 0.000 0.220 27 Q C 0.195 176.194 176.000 -0.002 0.000 0.819 27 Q CA -0.236 55.566 55.803 -0.002 0.000 1.032 27 Q CB 0.659 29.393 28.738 -0.006 0.000 1.151 27 Q HN 0.670 nan 8.270 nan 0.000 0.487 28 S N -0.931 114.771 115.700 0.002 0.000 2.598 28 S HA 0.221 4.691 4.470 0.000 0.000 0.209 28 S C -0.152 174.457 174.600 0.014 0.000 1.029 28 S CA -0.631 57.572 58.200 0.005 0.000 1.172 28 S CB 0.484 63.684 63.200 0.001 0.000 1.427 28 S HN 0.152 nan 8.310 nan 0.000 0.418 29 S N 0.485 116.195 115.700 0.016 0.000 2.652 29 S HA 0.676 5.146 4.470 0.000 0.000 0.270 29 S C 0.415 175.028 174.600 0.021 0.000 1.243 29 S CA -0.483 57.731 58.200 0.023 0.000 0.999 29 S CB 1.327 64.541 63.200 0.023 0.000 0.973 29 S HN 0.699 nan 8.310 nan 0.000 0.544 30 V N 1.121 121.049 119.914 0.023 0.000 3.078 30 V HA 0.591 4.711 4.120 0.000 0.000 0.344 30 V C 0.996 177.094 176.094 0.007 0.000 1.409 30 V CA 0.123 62.437 62.300 0.024 0.000 1.146 30 V CB -0.974 30.876 31.823 0.046 0.000 1.126 30 V HN 1.497 nan 8.190 nan 0.000 0.513 31 G N 0.348 109.142 108.800 -0.011 0.000 2.631 31 G HA2 -0.002 3.958 3.960 0.000 0.000 0.504 31 G HA3 -0.002 3.958 3.960 0.000 0.000 0.504 31 G C -0.926 173.913 174.900 -0.102 0.000 1.306 31 G CA -0.311 44.764 45.100 -0.042 0.000 0.897 31 G HN 0.379 nan 8.290 nan 0.000 0.520 32 V N 0.165 119.975 119.914 -0.173 0.000 2.628 32 V HA 0.739 4.859 4.120 0.000 0.000 0.306 32 V C 0.443 176.353 176.094 -0.307 0.000 1.045 32 V CA -0.241 61.850 62.300 -0.347 0.000 0.905 32 V CB 2.027 33.480 31.823 -0.616 0.000 0.997 32 V HN 1.023 nan 8.190 nan 0.000 0.436 33 T N 4.219 118.583 114.554 -0.317 0.000 2.758 33 T HA 0.544 4.894 4.350 0.000 0.000 0.285 33 T C -0.906 173.578 174.700 -0.360 0.000 0.981 33 T CA -0.037 61.914 62.100 -0.249 0.000 0.965 33 T CB 0.295 69.035 68.868 -0.214 0.000 0.927 33 T HN 0.399 nan 8.240 nan 0.000 0.448 34 Y N 1.323 121.579 120.300 -0.073 0.000 2.320 34 Y HA 0.537 5.087 4.550 0.000 0.000 0.334 34 Y C 1.009 176.870 175.900 -0.066 0.000 1.055 34 Y CA -0.589 57.481 58.100 -0.048 0.000 1.143 34 Y CB 1.283 39.731 38.460 -0.019 0.000 1.193 34 Y HN 0.749 nan 8.280 nan 0.000 0.477 35 G N 2.034 110.857 108.800 0.039 0.000 2.368 35 G HA2 0.378 4.338 3.960 0.000 0.000 0.320 35 G HA3 0.378 4.338 3.960 0.000 0.000 0.320 35 G C -0.930 174.051 174.900 0.135 0.000 1.158 35 G CA -0.302 44.756 45.100 -0.070 0.000 0.912 35 G HN 0.795 nan 8.290 nan 0.000 0.456 36 Y N 0.275 120.698 120.300 0.205 0.000 3.666 36 Y HA -0.275 4.275 4.550 0.000 0.000 0.412 36 Y C 1.241 177.232 175.900 0.152 0.000 1.125 36 Y CA 1.334 59.551 58.100 0.194 0.000 2.428 36 Y CB -1.643 36.978 38.460 0.268 0.000 0.885 36 Y HN 0.936 nan 8.280 nan 0.000 0.504 37 S N -2.531 113.348 115.700 0.298 0.000 2.587 37 S HA 0.579 5.049 4.470 0.000 0.000 0.269 37 S C 0.208 174.899 174.600 0.151 0.000 1.154 37 S CA 0.092 58.407 58.200 0.192 0.000 0.824 37 S CB 1.853 65.163 63.200 0.184 0.000 1.118 37 S HN 0.115 nan 8.310 nan 0.000 0.462 38 T N 1.148 115.735 114.554 0.055 0.000 3.040 38 T HA 0.406 4.756 4.350 0.000 0.000 0.266 38 T C -0.379 174.299 174.700 -0.036 0.000 1.005 38 T CA 0.111 62.179 62.100 -0.052 0.000 0.906 38 T CB -0.143 68.622 68.868 -0.171 0.000 1.082 38 T HN 0.499 nan 8.240 nan 0.000 0.531 39 E N 0.591 120.794 120.200 0.005 0.000 2.446 39 E HA 0.440 4.790 4.350 0.000 0.000 0.267 39 E C -0.955 175.634 176.600 -0.019 0.000 0.955 39 E CA -0.674 55.707 56.400 -0.032 0.000 0.842 39 E CB 1.514 31.182 29.700 -0.053 0.000 1.504 39 E HN 0.143 nan 8.360 nan 0.000 0.438 40 E N 1.347 121.483 120.200 -0.107 0.000 2.207 40 E HA 0.211 4.561 4.350 0.000 0.000 0.270 40 E C -0.846 175.725 176.600 -0.048 0.000 0.927 40 E CA -0.425 55.926 56.400 -0.082 0.000 0.799 40 E CB 1.606 31.152 29.700 -0.257 0.000 1.172 40 E HN 0.507 nan 8.360 nan 0.000 0.404 41 D N -0.735 119.681 120.400 0.027 0.000 2.369 41 D HA -0.071 4.569 4.640 0.000 0.000 0.241 41 D C 0.038 176.372 176.300 0.056 0.000 1.271 41 D CA -0.034 53.994 54.000 0.046 0.000 0.942 41 D CB 0.337 41.188 40.800 0.085 0.000 1.129 41 D HN 0.401 nan 8.370 nan 0.000 0.476 42 H N -0.764 118.283 119.070 -0.038 0.000 3.026 42 H HA 0.142 4.698 4.556 0.000 0.000 0.289 42 H C 1.162 176.446 175.328 -0.072 0.000 1.022 42 H CA -0.706 55.307 56.048 -0.058 0.000 1.477 42 H CB 0.736 30.478 29.762 -0.034 0.000 1.510 42 H HN 0.368 nan 8.280 nan 0.000 0.535 43 V N 2.514 122.463 119.914 0.059 0.000 3.510 43 V HA 0.202 4.322 4.120 0.000 0.000 0.270 43 V C 0.914 176.926 176.094 -0.136 0.000 1.201 43 V CA 0.839 63.033 62.300 -0.177 0.000 1.166 43 V CB -0.362 31.122 31.823 -0.564 0.000 0.825 43 V HN 0.654 nan 8.190 nan 0.000 0.484 44 A N 0.510 123.104 122.820 -0.377 0.000 2.802 44 A HA 0.830 5.150 4.320 0.000 0.000 0.344 44 A C 0.406 177.703 177.584 -0.478 0.000 1.215 44 A CA 0.215 52.007 52.037 -0.408 0.000 0.821 44 A CB -0.072 18.689 19.000 -0.399 0.000 1.099 44 A HN 0.636 nan 8.150 nan 0.000 0.479 45 G N 1.008 109.664 108.800 -0.241 0.000 2.552 45 G HA2 0.633 4.593 3.960 0.000 0.000 0.318 45 G HA3 0.633 4.593 3.960 0.000 0.000 0.318 45 G C -1.097 173.707 174.900 -0.159 0.000 1.240 45 G CA -1.422 43.571 45.100 -0.178 0.000 1.002 45 G HN 0.239 nan 8.290 nan 0.000 0.493 46 P HA -0.140 nan 4.420 nan 0.000 0.218 46 P C 1.243 178.459 177.300 -0.140 0.000 1.148 46 P CA 1.051 64.084 63.100 -0.112 0.000 0.822 46 P CB 0.006 31.659 31.700 -0.079 0.000 0.784 47 N N 0.049 118.655 118.700 -0.158 0.000 2.585 47 N HA -0.076 4.664 4.740 0.000 0.000 0.188 47 N C 0.510 175.833 175.510 -0.312 0.000 1.102 47 N CA 1.241 54.164 53.050 -0.212 0.000 0.920 47 N CB -1.136 37.228 38.487 -0.205 0.000 0.963 47 N HN 0.161 nan 8.380 nan 0.000 0.447 48 T N -2.266 112.094 114.554 -0.324 0.000 3.040 48 T HA 0.242 4.592 4.350 0.000 0.000 0.266 48 T C 0.446 175.005 174.700 -0.235 0.000 1.005 48 T CA -0.089 61.783 62.100 -0.381 0.000 0.906 48 T CB 0.485 69.027 68.868 -0.543 0.000 1.082 48 T HN 0.195 nan 8.240 nan 0.000 0.531 49 S N 0.985 116.578 115.700 -0.179 0.000 3.236 49 S HA -0.178 4.292 4.470 0.000 0.000 0.629 49 S C 1.503 176.032 174.600 -0.118 0.000 2.873 49 S CA 0.918 59.044 58.200 -0.123 0.000 3.603 49 S CB -1.331 61.810 63.200 -0.099 0.000 0.287 49 S HN 0.774 nan 8.310 nan 0.000 1.458 50 G N -0.222 108.527 108.800 -0.084 0.000 3.284 50 G HA2 0.405 4.365 3.960 0.000 0.000 0.236 50 G HA3 0.405 4.365 3.960 0.000 0.000 0.236 50 G C 0.495 175.358 174.900 -0.062 0.000 1.158 50 G CA -0.090 44.967 45.100 -0.071 0.000 0.774 50 G HN 0.378 nan 8.290 nan 0.000 0.545 51 L N 1.353 122.529 121.223 -0.079 0.000 2.627 51 L HA 0.147 4.487 4.340 0.000 0.000 0.233 51 L C 1.361 178.200 176.870 -0.052 0.000 1.144 51 L CA 0.288 55.095 54.840 -0.055 0.000 0.892 51 L CB -1.315 40.718 42.059 -0.043 0.000 1.039 51 L HN 0.446 nan 8.230 nan 0.000 0.442 52 E N 1.236 121.389 120.200 -0.077 0.000 2.349 52 E HA 0.364 4.714 4.350 0.000 0.000 0.262 52 E C -0.242 176.380 176.600 0.036 0.000 1.088 52 E CA -0.155 56.226 56.400 -0.031 0.000 0.899 52 E CB 1.394 31.085 29.700 -0.014 0.000 1.044 52 E HN 0.136 nan 8.360 nan 0.000 0.420 53 T N -1.015 113.562 114.554 0.038 0.000 2.868 53 T HA 0.561 4.911 4.350 0.000 0.000 0.306 53 T C -0.522 174.119 174.700 -0.098 0.000 1.224 53 T CA -1.163 60.936 62.100 -0.002 0.000 1.012 53 T CB 1.659 70.495 68.868 -0.054 0.000 1.221 53 T HN 0.583 nan 8.240 nan 0.000 0.499 54 R N 0.586 120.969 120.500 -0.196 0.000 2.346 54 R HA 0.661 5.001 4.340 0.000 0.000 0.311 54 R C -0.784 175.349 176.300 -0.279 0.000 0.983 54 R CA -0.768 55.046 56.100 -0.476 0.000 0.880 54 R CB 1.301 31.318 30.300 -0.472 0.000 1.100 54 R HN 0.703 nan 8.270 nan 0.000 0.453 55 V N 6.981 126.729 119.914 -0.276 0.000 2.239 55 V HA 0.211 4.331 4.120 0.000 0.000 0.267 55 V C 0.471 176.483 176.094 -0.136 0.000 1.056 55 V CA -0.396 61.802 62.300 -0.170 0.000 0.830 55 V CB 1.068 32.800 31.823 -0.151 0.000 1.090 55 V HN 0.862 nan 8.190 nan 0.000 0.459 56 V N 5.257 125.094 119.914 -0.128 0.000 2.568 56 V HA -0.190 3.930 4.120 0.000 0.000 0.253 56 V C 2.293 178.325 176.094 -0.104 0.000 1.072 56 V CA 2.540 64.765 62.300 -0.124 0.000 1.084 56 V CB -0.182 31.575 31.823 -0.111 0.000 0.676 56 V HN 0.988 nan 8.190 nan 0.000 0.469 57 Q N -0.154 119.603 119.800 -0.072 0.000 2.439 57 Q HA 0.017 4.357 4.340 0.000 0.000 0.211 57 Q C 1.947 177.941 176.000 -0.010 0.000 0.978 57 Q CA 1.353 57.128 55.803 -0.047 0.000 0.897 57 Q CB -0.415 28.316 28.738 -0.012 0.000 0.956 57 Q HN 0.705 nan 8.270 nan 0.000 0.483 58 A N 0.290 123.109 122.820 -0.001 0.000 2.238 58 A HA 0.028 4.348 4.320 0.000 0.000 0.210 58 A C 0.185 177.799 177.584 0.051 0.000 1.179 58 A CA -0.094 51.989 52.037 0.076 0.000 0.827 58 A CB 0.204 19.289 19.000 0.142 0.000 0.856 58 A HN 0.226 nan 8.150 nan 0.000 0.488 59 E N 1.506 121.680 120.200 -0.044 0.000 1.892 59 E HA 0.324 4.674 4.350 0.000 0.000 0.271 59 E C -0.495 176.025 176.600 -0.132 0.000 1.146 59 E CA -0.186 56.148 56.400 -0.110 0.000 1.096 59 E CB -0.135 29.453 29.700 -0.186 0.000 1.155 59 E HN 0.630 nan 8.360 nan 0.000 0.458 60 R N 0.392 120.852 120.500 -0.068 0.000 2.733 60 R HA 0.411 4.751 4.340 0.000 0.000 0.272 60 R C -0.946 175.371 176.300 0.030 0.000 1.029 60 R CA -0.988 55.070 56.100 -0.071 0.000 0.888 60 R CB 0.718 31.043 30.300 0.041 0.000 1.251 60 R HN -0.002 nan 8.270 nan 0.000 0.464 61 F N 1.659 121.672 119.950 0.106 0.000 2.471 61 F HA 0.329 4.856 4.527 0.000 0.000 0.353 61 F C 0.283 176.199 175.800 0.193 0.000 1.113 61 F CA 0.223 58.266 58.000 0.073 0.000 1.262 61 F CB 0.609 39.606 39.000 -0.007 0.000 1.146 61 F HN 0.428 nan 8.300 nan 0.000 0.578 62 F N 0.090 120.203 119.950 0.272 0.000 2.629 62 F HA 0.793 5.320 4.527 0.000 0.000 0.316 62 F C -1.548 174.299 175.800 0.078 0.000 1.081 62 F CA -1.511 56.559 58.000 0.117 0.000 0.954 62 F CB 1.401 40.413 39.000 0.020 0.000 1.337 62 F HN 0.199 nan 8.300 nan 0.000 0.474 63 K N 1.104 121.631 120.400 0.212 0.000 2.267 63 K HA 0.703 5.023 4.320 0.000 0.000 0.246 63 K C -1.523 175.178 176.600 0.168 0.000 0.954 63 K CA -1.143 55.190 56.287 0.077 0.000 0.824 63 K CB 2.209 34.741 32.500 0.053 0.000 1.167 63 K HN 0.612 nan 8.250 nan 0.000 0.431 64 K N 1.790 122.268 120.400 0.130 0.000 2.571 64 K HA 0.260 4.580 4.320 0.000 0.000 0.252 64 K C -1.857 174.860 176.600 0.195 0.000 0.956 64 K CA -0.529 55.858 56.287 0.167 0.000 0.822 64 K CB 0.822 33.381 32.500 0.099 0.000 1.286 64 K HN 0.516 nan 8.250 nan 0.000 0.439 65 F N 5.392 125.389 119.950 0.079 0.000 2.443 65 F HA 0.203 4.730 4.527 0.000 0.000 0.353 65 F C -0.149 175.585 175.800 -0.111 0.000 1.101 65 F CA -0.226 57.708 58.000 -0.111 0.000 1.226 65 F CB 0.564 39.470 39.000 -0.157 0.000 1.140 65 F HN 0.551 nan 8.300 nan 0.000 0.557 66 L N 5.863 126.458 121.223 -1.046 0.000 2.276 66 L HA 0.370 4.710 4.340 0.000 0.000 0.194 66 L C -0.302 176.087 176.870 -0.801 0.000 1.099 66 L CA 0.994 55.431 54.840 -0.671 0.000 0.800 66 L CB -0.691 41.215 42.059 -0.255 0.000 0.994 66 L HN 0.767 nan 8.230 nan 0.000 0.475 67 F N -3.701 115.431 119.950 -1.363 0.000 3.031 67 F HA 0.424 4.951 4.527 0.000 0.000 0.326 67 F C -1.794 173.865 175.800 -0.235 0.000 1.143 67 F CA -1.706 55.871 58.000 -0.704 0.000 0.871 67 F CB 0.275 39.142 39.000 -0.223 0.000 1.377 67 F HN -0.268 nan 8.300 nan 0.000 0.462 68 D N 1.691 122.048 120.400 -0.071 0.000 2.329 68 D HA 0.115 4.755 4.640 0.000 0.000 0.232 68 D C -1.402 174.772 176.300 -0.211 0.000 1.088 68 D CA 0.322 54.243 54.000 -0.130 0.000 0.835 68 D CB 1.103 41.954 40.800 0.084 0.000 1.078 68 D HN 0.605 nan 8.370 nan 0.000 0.495 69 W N 4.444 125.380 121.300 -0.607 0.000 2.546 69 W HA 0.222 4.882 4.660 0.000 0.000 0.323 69 W C -0.051 176.382 176.519 -0.144 0.000 1.272 69 W CA -0.871 56.272 57.345 -0.337 0.000 1.404 69 W CB -0.097 29.172 29.460 -0.318 0.000 1.411 69 W HN 0.191 nan 8.180 nan 0.000 0.480 70 T N 1.323 115.945 114.554 0.114 0.000 2.924 70 T HA 0.306 4.656 4.350 0.000 0.000 0.291 70 T C 1.300 175.963 174.700 -0.061 0.000 1.045 70 T CA 0.090 62.164 62.100 -0.044 0.000 1.015 70 T CB 1.560 70.419 68.868 -0.014 0.000 1.103 70 T HN 0.380 nan 8.240 nan 0.000 0.496 71 T N -0.762 113.732 114.554 -0.101 0.000 2.849 71 T HA -0.156 4.194 4.350 0.000 0.000 0.270 71 T C 1.194 175.892 174.700 -0.004 0.000 1.066 71 T CA 1.881 63.939 62.100 -0.071 0.000 1.130 71 T CB -0.966 67.859 68.868 -0.071 0.000 0.864 71 T HN 0.862 nan 8.240 nan 0.000 0.481 72 D N 0.960 121.360 120.400 0.000 0.000 2.317 72 D HA -0.016 4.624 4.640 0.000 0.000 0.211 72 D C 0.558 176.876 176.300 0.030 0.000 0.966 72 D CA 0.258 54.269 54.000 0.018 0.000 0.876 72 D CB -0.279 40.528 40.800 0.011 0.000 0.927 72 D HN 0.375 nan 8.370 nan 0.000 0.519 73 K N 2.380 122.789 120.400 0.015 0.000 2.349 73 K HA 0.205 4.525 4.320 0.000 0.000 0.288 73 K C -2.219 174.454 176.600 0.122 0.000 1.058 73 K CA -1.421 54.855 56.287 -0.020 0.000 0.953 73 K CB 0.817 33.143 32.500 -0.289 0.000 0.997 73 K HN 0.200 nan 8.250 nan 0.000 0.477 74 P HA 0.083 nan 4.420 nan 0.000 0.284 74 P C -0.405 177.014 177.300 0.198 0.000 1.292 74 P CA -0.728 62.481 63.100 0.181 0.000 0.800 74 P CB 0.489 32.284 31.700 0.157 0.000 1.188 75 F N 0.294 120.303 119.950 0.098 0.000 2.607 75 F HA 0.320 4.847 4.527 0.000 0.000 0.374 75 F C 1.350 177.175 175.800 0.042 0.000 1.104 75 F CA 1.856 59.889 58.000 0.055 0.000 1.296 75 F CB -0.451 38.554 39.000 0.008 0.000 1.085 75 F HN 0.748 nan 8.300 nan 0.000 0.584 76 G N 3.836 111.999 108.800 -1.063 0.000 2.258 76 G HA2 -0.344 3.617 3.960 0.000 0.000 0.233 76 G HA3 -0.344 3.617 3.960 0.000 0.000 0.233 76 G C 0.069 174.750 174.900 -0.366 0.000 1.006 76 G CA -0.006 44.545 45.100 -0.916 0.000 0.620 76 G HN 1.047 nan 8.290 nan 0.000 0.511 77 Y N 1.538 121.671 120.300 -0.279 0.000 2.721 77 Y HA 0.474 5.025 4.550 0.000 0.000 0.329 77 Y C 0.365 176.091 175.900 -0.289 0.000 1.211 77 Y CA 0.578 58.552 58.100 -0.210 0.000 1.512 77 Y CB 0.263 38.649 38.460 -0.124 0.000 1.249 77 Y HN 0.466 nan 8.280 nan 0.000 0.549 78 L N 6.651 127.374 121.223 -0.833 0.000 2.408 78 L HA 0.578 4.918 4.340 0.000 0.000 0.268 78 L C -1.035 175.366 176.870 -0.782 0.000 0.986 78 L CA -0.316 54.149 54.840 -0.625 0.000 0.820 78 L CB 2.117 43.981 42.059 -0.325 0.000 1.303 78 L HN 0.630 nan 8.230 nan 0.000 0.411 79 T N 3.553 117.708 114.554 -0.666 0.000 2.841 79 T HA 0.593 4.943 4.350 0.000 0.000 0.283 79 T C -1.160 173.278 174.700 -0.437 0.000 1.000 79 T CA -0.633 61.118 62.100 -0.581 0.000 0.977 79 T CB 1.645 70.109 68.868 -0.675 0.000 0.979 79 T HN 0.662 nan 8.240 nan 0.000 0.446 80 K N 1.485 121.623 120.400 -0.437 0.000 2.443 80 K HA 0.858 5.178 4.320 0.000 0.000 0.251 80 K C -1.679 174.667 176.600 -0.423 0.000 0.972 80 K CA -1.169 54.831 56.287 -0.479 0.000 0.833 80 K CB 1.770 33.808 32.500 -0.770 0.000 1.317 80 K HN 0.355 nan 8.250 nan 0.000 0.441 81 L N 1.064 122.055 121.223 -0.388 0.000 2.504 81 L HA 0.329 4.669 4.340 0.000 0.000 0.265 81 L C -1.378 175.304 176.870 -0.314 0.000 0.975 81 L CA -0.132 54.523 54.840 -0.308 0.000 0.864 81 L CB 1.760 43.668 42.059 -0.251 0.000 1.212 81 L HN 0.741 nan 8.230 nan 0.000 0.416 82 E N 4.829 124.854 120.200 -0.291 0.000 2.316 82 E HA 0.344 4.694 4.350 0.000 0.000 0.275 82 E C -0.994 175.487 176.600 -0.198 0.000 1.029 82 E CA -0.541 55.718 56.400 -0.235 0.000 0.871 82 E CB 1.112 30.697 29.700 -0.193 0.000 1.022 82 E HN 0.300 nan 8.360 nan 0.000 0.418 83 L N 5.086 126.185 121.223 -0.207 0.000 2.325 83 L HA 0.424 4.764 4.340 0.000 0.000 0.278 83 L C -2.077 174.777 176.870 -0.027 0.000 1.023 83 L CA -2.746 51.936 54.840 -0.263 0.000 0.811 83 L CB 0.760 42.347 42.059 -0.786 0.000 1.249 83 L HN 0.399 nan 8.230 nan 0.000 0.431 84 P HA 0.184 nan 4.420 nan 0.000 0.276 84 P C -0.409 176.895 177.300 0.007 0.000 1.244 84 P CA -0.212 62.934 63.100 0.076 0.000 0.801 84 P CB 1.512 33.399 31.700 0.312 0.000 1.006 85 T N -0.568 113.988 114.554 0.002 0.000 2.889 85 T HA 0.179 4.529 4.350 0.000 0.000 0.278 85 T C -0.387 174.315 174.700 0.004 0.000 0.995 85 T CA -0.669 61.429 62.100 -0.004 0.000 0.966 85 T CB 0.257 69.125 68.868 0.001 0.000 1.237 85 T HN 0.255 nan 8.240 nan 0.000 0.591 86 D N 1.913 122.298 120.400 -0.026 0.000 2.472 86 D HA 0.055 4.695 4.640 0.000 0.000 0.248 86 D C -0.482 175.673 176.300 -0.241 0.000 1.174 86 D CA 0.755 54.691 54.000 -0.106 0.000 0.883 86 D CB 0.035 40.788 40.800 -0.079 0.000 1.149 86 D HN 0.404 nan 8.370 nan 0.000 0.488 87 H N 3.136 121.981 119.070 -0.376 0.000 2.538 87 H HA 0.171 4.727 4.556 0.000 0.000 0.353 87 H C -0.047 175.015 175.328 -0.443 0.000 1.109 87 H CA -0.384 55.420 56.048 -0.406 0.000 1.192 87 H CB 1.000 30.636 29.762 -0.209 0.000 1.555 87 H HN 0.527 nan 8.280 nan 0.000 0.518 88 H N 2.653 121.690 119.070 -0.056 0.000 2.486 88 H HA 0.223 4.779 4.556 0.000 0.000 0.284 88 H C 0.847 176.249 175.328 0.124 0.000 1.103 88 H CA 0.149 56.233 56.048 0.060 0.000 1.089 88 H CB 0.929 30.693 29.762 0.003 0.000 1.603 88 H HN 0.661 nan 8.280 nan 0.000 0.557 89 G N 0.242 109.272 108.800 0.382 0.000 3.122 89 G HA2 0.251 4.211 3.960 0.000 0.000 0.180 89 G HA3 0.251 4.211 3.960 0.000 0.000 0.180 89 G C 1.061 176.168 174.900 0.345 0.000 1.279 89 G CA 0.161 45.481 45.100 0.368 0.000 0.987 89 G HN 0.116 nan 8.290 nan 0.000 0.589 90 V N -1.108 118.960 119.914 0.257 0.000 2.626 90 V HA -0.018 4.102 4.120 0.000 0.000 0.252 90 V C 2.128 178.283 176.094 0.103 0.000 1.067 90 V CA 2.314 64.712 62.300 0.163 0.000 1.081 90 V CB -0.857 31.030 31.823 0.106 0.000 0.686 90 V HN 0.513 nan 8.190 nan 0.000 0.468 91 F N 2.564 122.381 119.950 -0.222 0.000 2.102 91 F HA 0.083 4.610 4.527 0.000 0.000 0.298 91 F C 2.338 177.998 175.800 -0.234 0.000 1.105 91 F CA 2.207 59.955 58.000 -0.420 0.000 1.239 91 F CB -0.842 37.551 39.000 -1.011 0.000 0.991 91 F HN 0.265 nan 8.300 nan 0.000 0.474 92 G N -1.610 107.200 108.800 0.016 0.000 2.418 92 G HA2 -0.370 3.591 3.960 0.000 0.000 0.217 92 G HA3 -0.370 3.591 3.960 0.000 0.000 0.217 92 G C 1.397 176.331 174.900 0.056 0.000 1.158 92 G CA 1.221 46.383 45.100 0.103 0.000 0.771 92 G HN 0.533 nan 8.290 nan 0.000 0.545 93 H N -0.223 118.857 119.070 0.018 0.000 2.387 93 H HA 0.027 4.583 4.556 0.000 0.000 0.299 93 H C 2.421 177.745 175.328 -0.006 0.000 1.090 93 H CA 0.990 57.049 56.048 0.017 0.000 1.332 93 H CB -0.092 29.695 29.762 0.042 0.000 1.386 93 H HN 0.198 nan 8.280 nan 0.000 0.516 94 L N -0.057 121.156 121.223 -0.016 0.000 2.012 94 L HA -0.171 4.169 4.340 0.000 0.000 0.210 94 L C 2.577 179.407 176.870 -0.066 0.000 1.073 94 L CA 1.235 56.061 54.840 -0.024 0.000 0.748 94 L CB -1.058 40.859 42.059 -0.237 0.000 0.891 94 L HN 0.246 nan 8.230 nan 0.000 0.431 95 V N -0.466 119.338 119.914 -0.184 0.000 2.568 95 V HA -0.268 3.852 4.120 0.000 0.000 0.253 95 V C 1.761 177.803 176.094 -0.087 0.000 1.072 95 V CA 1.701 63.940 62.300 -0.102 0.000 1.084 95 V CB -0.583 31.215 31.823 -0.041 0.000 0.676 95 V HN 0.443 nan 8.190 nan 0.000 0.469 96 D N -0.884 119.426 120.400 -0.149 0.000 2.360 96 D HA 0.071 4.711 4.640 0.000 0.000 0.210 96 D C 1.968 178.102 176.300 -0.276 0.000 1.047 96 D CA 0.646 54.536 54.000 -0.183 0.000 0.854 96 D CB 0.650 41.343 40.800 -0.179 0.000 0.936 96 D HN 0.447 nan 8.370 nan 0.000 0.514 97 S N -0.760 114.736 115.700 -0.339 0.000 2.523 97 S HA 0.135 4.605 4.470 0.000 0.000 0.217 97 S C -0.053 174.106 174.600 -0.735 0.000 0.996 97 S CA -0.257 57.631 58.200 -0.521 0.000 0.921 97 S CB 0.746 63.574 63.200 -0.619 0.000 0.829 97 S HN 0.140 nan 8.310 nan 0.000 0.495 98 Y N -0.201 120.006 120.300 -0.156 0.000 2.477 98 Y HA 0.632 5.182 4.550 0.000 0.000 0.347 98 Y C 0.922 176.719 175.900 -0.171 0.000 0.981 98 Y CA -0.987 57.039 58.100 -0.123 0.000 1.033 98 Y CB 1.235 39.642 38.460 -0.088 0.000 1.245 98 Y HN -0.019 nan 8.280 nan 0.000 0.455 99 A N 2.093 124.868 122.820 -0.075 0.000 1.969 99 A HA -0.017 4.303 4.320 0.000 0.000 0.218 99 A C -0.432 176.775 177.584 -0.628 0.000 1.169 99 A CA 1.542 53.348 52.037 -0.385 0.000 0.635 99 A CB -0.348 18.382 19.000 -0.450 0.000 0.810 99 A HN 0.658 nan 8.150 nan 0.000 0.445 100 Y N -2.038 118.282 120.300 0.034 0.000 2.492 100 Y HA 0.727 5.277 4.550 0.000 0.000 0.346 100 Y C -0.061 175.861 175.900 0.037 0.000 0.997 100 Y CA -0.773 57.336 58.100 0.015 0.000 1.025 100 Y CB 1.648 40.120 38.460 0.020 0.000 1.263 100 Y HN 0.071 nan 8.280 nan 0.000 0.454 101 M N 2.616 122.251 119.600 0.057 0.000 2.716 101 M HA 0.712 5.192 4.480 0.000 0.000 0.278 101 M C -1.391 174.662 176.300 -0.412 0.000 1.281 101 M CA -0.942 54.285 55.300 -0.121 0.000 0.814 101 M CB 4.038 36.480 32.600 -0.264 0.000 1.719 101 M HN 0.771 nan 8.290 nan 0.000 0.457 102 R N 1.005 121.223 120.500 -0.470 0.000 2.634 102 R HA 0.713 5.053 4.340 0.000 0.000 0.263 102 R C -2.165 173.965 176.300 -0.285 0.000 1.060 102 R CA -0.895 54.761 56.100 -0.740 0.000 0.898 102 R CB 1.552 30.882 30.300 -1.617 0.000 1.253 102 R HN 0.916 nan 8.270 nan 0.000 0.461 103 N N 0.427 119.071 118.700 -0.094 0.000 3.533 103 N HA 0.289 5.029 4.740 0.000 0.000 0.229 103 N C -1.374 174.120 175.510 -0.027 0.000 1.418 103 N CA -0.598 52.443 53.050 -0.014 0.000 0.880 103 N CB 1.393 39.855 38.487 -0.040 0.000 1.415 103 N HN 0.742 nan 8.380 nan 0.000 0.491 104 G N -1.055 107.681 108.800 -0.105 0.000 2.887 104 G HA2 0.733 4.693 3.960 0.000 0.000 0.277 104 G HA3 0.733 4.693 3.960 0.000 0.000 0.277 104 G C -1.802 172.805 174.900 -0.488 0.000 1.346 104 G CA -0.893 44.132 45.100 -0.125 0.000 1.058 104 G HN 0.496 nan 8.290 nan 0.000 0.535 105 W N -1.062 120.208 121.300 -0.050 0.000 3.022 105 W HA 0.487 5.147 4.660 0.000 0.000 0.335 105 W C -1.345 175.085 176.519 -0.148 0.000 1.133 105 W CA -0.559 56.706 57.345 -0.133 0.000 1.219 105 W CB 2.432 31.756 29.460 -0.225 0.000 1.409 105 W HN 0.420 nan 8.180 nan 0.000 0.507 106 D N 2.199 122.679 120.400 0.134 0.000 2.453 106 D HA 0.483 5.123 4.640 0.000 0.000 0.238 106 D C -1.357 174.945 176.300 0.003 0.000 1.088 106 D CA -0.252 53.782 54.000 0.057 0.000 0.854 106 D CB 1.270 42.077 40.800 0.011 0.000 1.076 106 D HN 0.076 nan 8.370 nan 0.000 0.533 107 V N 3.713 123.575 119.914 -0.087 0.000 2.483 107 V HA 0.510 4.630 4.120 0.000 0.000 0.295 107 V C -0.048 175.822 176.094 -0.373 0.000 1.035 107 V CA -0.776 61.406 62.300 -0.196 0.000 0.896 107 V CB 1.754 33.452 31.823 -0.209 0.000 0.986 107 V HN 0.536 nan 8.190 nan 0.000 0.447 108 E N 3.132 123.122 120.200 -0.349 0.000 2.263 108 E HA 0.671 5.021 4.350 0.000 0.000 0.268 108 E C -2.074 174.379 176.600 -0.246 0.000 0.884 108 E CA -0.399 55.762 56.400 -0.398 0.000 0.766 108 E CB 2.337 31.753 29.700 -0.474 0.000 1.196 108 E HN 0.449 nan 8.360 nan 0.000 0.416 109 V N 2.941 122.752 119.914 -0.172 0.000 2.735 109 V HA 0.483 4.603 4.120 0.000 0.000 0.310 109 V C -0.607 175.446 176.094 -0.069 0.000 1.061 109 V CA -0.691 61.539 62.300 -0.116 0.000 0.913 109 V CB 2.024 33.782 31.823 -0.107 0.000 1.005 109 V HN 0.752 nan 8.190 nan 0.000 0.428 110 S N 2.731 118.420 115.700 -0.018 0.000 2.552 110 S HA 0.853 5.323 4.470 0.000 0.000 0.314 110 S C -0.432 174.202 174.600 0.057 0.000 1.099 110 S CA -0.360 57.851 58.200 0.019 0.000 1.070 110 S CB 1.788 64.998 63.200 0.017 0.000 0.998 110 S HN 1.304 nan 8.310 nan 0.000 0.474 111 A N 2.918 125.774 122.820 0.060 0.000 2.709 111 A HA 0.617 4.937 4.320 0.000 0.000 0.332 111 A C -0.366 177.290 177.584 0.119 0.000 1.241 111 A CA -0.734 51.365 52.037 0.102 0.000 0.782 111 A CB 0.463 19.544 19.000 0.135 0.000 1.109 111 A HN 1.384 nan 8.150 nan 0.000 0.472 112 V N 3.449 123.420 119.914 0.094 0.000 2.348 112 V HA 0.744 4.864 4.120 0.000 0.000 0.270 112 V C 0.541 176.665 176.094 0.049 0.000 1.037 112 V CA 0.906 63.242 62.300 0.061 0.000 0.872 112 V CB 0.586 32.430 31.823 0.035 0.000 1.002 112 V HN 0.903 nan 8.190 nan 0.000 0.464 113 G N 5.959 114.776 108.800 0.028 0.000 2.844 113 G HA2 0.425 4.385 3.960 0.000 0.000 0.204 113 G HA3 0.425 4.385 3.960 0.000 0.000 0.204 113 G C -0.218 174.674 174.900 -0.014 0.000 1.815 113 G CA 0.053 45.152 45.100 -0.003 0.000 0.739 113 G HN 1.073 nan 8.290 nan 0.000 0.807 114 N N -1.617 117.062 118.700 -0.034 0.000 3.046 114 N HA 0.104 4.844 4.740 0.000 0.000 0.243 114 N C 0.771 176.194 175.510 -0.144 0.000 1.452 114 N CA -0.179 52.831 53.050 -0.066 0.000 0.882 114 N CB 1.165 39.639 38.487 -0.022 0.000 1.425 114 N HN 0.337 nan 8.380 nan 0.000 0.517 115 Q N 0.328 119.950 119.800 -0.298 0.000 2.368 115 Q HA -0.126 4.214 4.340 0.000 0.000 0.210 115 Q C 0.082 175.772 176.000 -0.515 0.000 0.982 115 Q CA 1.680 57.215 55.803 -0.446 0.000 0.884 115 Q CB -0.539 27.834 28.738 -0.608 0.000 0.933 115 Q HN 0.689 nan 8.270 nan 0.000 0.460 116 F N 1.113 121.047 119.950 -0.026 0.000 2.732 116 F HA 0.278 4.805 4.527 0.000 0.000 0.303 116 F C 0.464 176.232 175.800 -0.053 0.000 1.110 116 F CA -0.669 57.311 58.000 -0.034 0.000 1.355 116 F CB -0.234 38.746 39.000 -0.032 0.000 1.081 116 F HN 0.034 nan 8.300 nan 0.000 0.565 117 N N -0.782 117.926 118.700 0.013 0.000 2.458 117 N HA 0.662 5.402 4.740 0.000 0.000 0.271 117 N C 0.200 175.676 175.510 -0.056 0.000 1.210 117 N CA -0.177 52.840 53.050 -0.055 0.000 0.978 117 N CB 1.022 39.431 38.487 -0.130 0.000 1.206 117 N HN 0.148 nan 8.380 nan 0.000 0.536 118 G N -1.888 106.853 108.800 -0.099 0.000 2.694 118 G HA2 0.731 4.691 3.960 0.000 0.000 0.290 118 G HA3 0.731 4.691 3.960 0.000 0.000 0.290 118 G C -0.817 174.048 174.900 -0.059 0.000 1.386 118 G CA -0.233 44.842 45.100 -0.042 0.000 0.872 118 G HN 0.799 nan 8.290 nan 0.000 0.475 119 G N -2.172 106.677 108.800 0.081 0.000 2.353 119 G HA2 0.464 4.424 3.960 0.000 0.000 0.615 119 G HA3 0.464 4.424 3.960 0.000 0.000 0.615 119 G C -0.890 174.267 174.900 0.429 0.000 1.280 119 G CA 0.285 45.539 45.100 0.256 0.000 1.000 119 G HN 2.221 nan 8.290 nan 0.000 0.516 120 C N 0.037 119.670 119.300 0.555 0.000 3.046 120 C HA 0.689 5.149 4.460 0.000 0.000 0.388 120 C C -0.584 174.480 174.990 0.123 0.000 1.041 120 C CA -0.679 58.534 59.018 0.326 0.000 1.241 120 C CB 0.082 27.925 27.740 0.172 0.000 1.638 120 C HN 0.898 nan 8.230 nan 0.000 0.539 121 L N 4.622 125.801 121.223 -0.073 0.000 2.331 121 L HA 0.703 5.044 4.340 0.000 0.000 0.275 121 L C -0.480 176.406 176.870 0.026 0.000 1.022 121 L CA -0.785 53.920 54.840 -0.225 0.000 0.812 121 L CB 1.715 43.486 42.059 -0.481 0.000 1.257 121 L HN 0.628 nan 8.230 nan 0.000 0.435 122 L N 3.548 124.764 121.223 -0.012 0.000 2.305 122 L HA 0.619 4.959 4.340 0.000 0.000 0.284 122 L C -0.732 176.066 176.870 -0.120 0.000 1.013 122 L CA -0.347 54.467 54.840 -0.043 0.000 0.819 122 L CB 1.755 43.795 42.059 -0.031 0.000 1.227 122 L HN 0.352 nan 8.230 nan 0.000 0.417 123 V N 4.673 124.500 119.914 -0.146 0.000 2.448 123 V HA 1.016 5.137 4.120 0.000 0.000 0.295 123 V C -0.555 175.478 176.094 -0.102 0.000 1.025 123 V CA 0.441 62.668 62.300 -0.121 0.000 0.859 123 V CB 1.050 32.806 31.823 -0.110 0.000 0.988 123 V HN 1.191 nan 8.190 nan 0.000 0.431 124 A N 7.310 130.086 122.820 -0.074 0.000 2.539 124 A HA 0.914 5.234 4.320 0.000 0.000 0.296 124 A C -0.917 176.654 177.584 -0.020 0.000 1.073 124 A CA -0.905 51.125 52.037 -0.011 0.000 0.700 124 A CB 2.204 21.236 19.000 0.053 0.000 1.296 124 A HN 0.821 nan 8.150 nan 0.000 0.405 125 M N 2.106 121.719 119.600 0.021 0.000 2.149 125 M HA 0.433 4.913 4.480 0.000 0.000 0.342 125 M C -0.946 175.535 176.300 0.301 0.000 1.068 125 M CA -0.466 54.875 55.300 0.068 0.000 0.991 125 M CB 0.962 33.472 32.600 -0.150 0.000 1.596 125 M HN 0.392 nan 8.290 nan 0.000 0.439 126 V N 6.446 126.517 119.914 0.263 0.000 2.495 126 V HA 0.522 4.642 4.120 0.000 0.000 0.298 126 V C -2.171 173.985 176.094 0.104 0.000 1.031 126 V CA -1.486 60.823 62.300 0.015 0.000 0.871 126 V CB 2.027 33.715 31.823 -0.226 0.000 0.988 126 V HN 0.619 nan 8.190 nan 0.000 0.432 127 P HA 0.274 nan 4.420 nan 0.000 0.290 127 P C -0.599 176.595 177.300 -0.176 0.000 1.276 127 P CA 0.036 62.879 63.100 -0.429 0.000 0.808 127 P CB 0.900 32.286 31.700 -0.522 0.000 0.966 128 E N 0.310 120.417 120.200 -0.156 0.000 2.560 128 E HA -0.221 4.129 4.350 0.000 0.000 0.158 128 E C -0.492 176.095 176.600 -0.022 0.000 1.709 128 E CA 0.741 57.109 56.400 -0.054 0.000 0.653 128 E CB -1.742 27.939 29.700 -0.033 0.000 1.090 128 E HN 0.585 nan 8.360 nan 0.000 0.355 129 W N 2.069 123.263 121.300 -0.177 0.000 2.148 129 W HA 0.238 4.899 4.660 0.000 0.000 0.347 129 W C 0.714 177.074 176.519 -0.265 0.000 1.288 129 W CA 0.734 57.948 57.345 -0.219 0.000 1.252 129 W CB 0.572 29.921 29.460 -0.186 0.000 1.156 129 W HN 0.220 nan 8.180 nan 0.000 0.580 130 K N 3.812 123.343 120.400 -1.448 0.000 2.561 130 K HA 0.483 4.803 4.320 0.000 0.000 0.254 130 K C -0.989 174.275 176.600 -2.227 0.000 0.942 130 K CA -0.797 54.667 56.287 -1.373 0.000 0.818 130 K CB 1.274 33.269 32.500 -0.843 0.000 1.306 130 K HN 0.531 nan 8.250 nan 0.000 0.435 131 A N 3.824 125.578 122.820 -1.777 0.000 2.566 131 A HA 0.167 4.487 4.320 0.000 0.000 0.245 131 A C -0.633 176.468 177.584 -0.805 0.000 1.056 131 A CA 0.569 51.892 52.037 -1.191 0.000 0.757 131 A CB -0.479 18.252 19.000 -0.449 0.000 0.979 131 A HN 0.443 nan 8.150 nan 0.000 0.508 132 F N 1.427 121.182 119.950 -0.325 0.000 2.396 132 F HA 0.257 4.784 4.527 0.000 0.000 0.343 132 F C 0.841 176.592 175.800 -0.082 0.000 1.104 132 F CA -0.321 57.581 58.000 -0.163 0.000 1.161 132 F CB 0.996 39.953 39.000 -0.073 0.000 1.146 132 F HN 0.750 nan 8.300 nan 0.000 0.522 133 D N 0.690 121.186 120.400 0.159 0.000 2.400 133 D HA -0.020 4.620 4.640 0.000 0.000 0.238 133 D C 1.411 177.792 176.300 0.135 0.000 1.157 133 D CA 0.463 54.524 54.000 0.102 0.000 0.889 133 D CB 1.056 41.914 40.800 0.096 0.000 1.199 133 D HN 0.701 nan 8.370 nan 0.000 0.436 134 T N 1.609 116.228 114.554 0.109 0.000 2.833 134 T HA -0.184 4.167 4.350 0.000 0.000 0.269 134 T C 1.720 176.577 174.700 0.262 0.000 1.054 134 T CA 1.165 63.346 62.100 0.135 0.000 1.135 134 T CB -0.071 68.868 68.868 0.118 0.000 0.869 134 T HN 0.385 nan 8.240 nan 0.000 0.466 135 R N 0.734 121.369 120.500 0.224 0.000 2.092 135 R HA 0.008 4.348 4.340 0.000 0.000 0.231 135 R C 2.658 179.125 176.300 0.279 0.000 1.119 135 R CA 1.686 57.929 56.100 0.239 0.000 0.970 135 R CB -0.225 30.120 30.300 0.075 0.000 0.864 135 R HN 0.636 nan 8.270 nan 0.000 0.440 136 E N 0.766 121.081 120.200 0.193 0.000 2.265 136 E HA -0.150 4.200 4.350 0.000 0.000 0.196 136 E C 1.612 178.252 176.600 0.067 0.000 0.996 136 E CA 0.708 57.191 56.400 0.137 0.000 0.832 136 E CB 0.077 29.896 29.700 0.199 0.000 0.756 136 E HN 0.238 nan 8.360 nan 0.000 0.491 137 K N 0.339 120.804 120.400 0.108 0.000 2.211 137 K HA -0.161 4.159 4.320 0.000 0.000 0.204 137 K C 1.701 178.330 176.600 0.049 0.000 1.047 137 K CA 1.078 57.358 56.287 -0.013 0.000 0.935 137 K CB -0.320 32.123 32.500 -0.096 0.000 0.728 137 K HN 0.352 nan 8.250 nan 0.000 0.452 138 Y N 1.530 121.894 120.300 0.106 0.000 2.483 138 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 138 Y C 1.704 177.610 175.900 0.011 0.000 1.143 138 Y CA 0.875 59.032 58.100 0.095 0.000 1.289 138 Y CB 0.069 38.571 38.460 0.070 0.000 0.983 138 Y HN 0.166 nan 8.280 nan 0.000 0.556 139 Q N -0.892 118.968 119.800 0.100 0.000 2.172 139 Q HA 0.092 4.432 4.340 0.000 0.000 0.217 139 Q C 1.152 177.078 176.000 -0.123 0.000 0.832 139 Q CA -0.158 55.637 55.803 -0.014 0.000 1.010 139 Q CB 0.333 29.057 28.738 -0.023 0.000 1.133 139 Q HN 0.343 nan 8.270 nan 0.000 0.489 140 L N 1.093 122.246 121.223 -0.117 0.000 2.549 140 L HA -0.100 4.240 4.340 0.000 0.000 0.230 140 L C 2.114 178.917 176.870 -0.110 0.000 1.162 140 L CA 1.715 56.498 54.840 -0.096 0.000 0.834 140 L CB -0.310 41.679 42.059 -0.116 0.000 0.947 140 L HN 0.290 nan 8.230 nan 0.000 0.452 141 T N -4.933 109.484 114.554 -0.228 0.000 3.160 141 T HA -0.034 4.316 4.350 0.000 0.000 0.257 141 T C 1.676 176.287 174.700 -0.148 0.000 1.147 141 T CA 0.312 62.156 62.100 -0.426 0.000 1.064 141 T CB -0.383 68.247 68.868 -0.397 0.000 0.949 141 T HN 0.284 nan 8.240 nan 0.000 0.526 142 L N -0.603 120.481 121.223 -0.232 0.000 2.551 142 L HA 0.305 4.645 4.340 0.000 0.000 0.228 142 L C 0.307 177.003 176.870 -0.289 0.000 1.153 142 L CA 0.309 54.985 54.840 -0.272 0.000 0.851 142 L CB -0.395 41.392 42.059 -0.452 0.000 0.959 142 L HN 0.250 nan 8.230 nan 0.000 0.451 143 F N -0.556 119.448 119.950 0.090 0.000 2.403 143 F HA 0.371 4.898 4.527 0.000 0.000 0.326 143 F C -1.868 173.977 175.800 0.076 0.000 1.081 143 F CA -2.851 55.210 58.000 0.101 0.000 1.041 143 F CB 0.203 39.276 39.000 0.123 0.000 1.234 143 F HN -0.389 nan 8.300 nan 0.000 0.503 144 P HA 0.012 nan 4.420 nan 0.000 0.261 144 P C -1.019 176.309 177.300 0.047 0.000 1.183 144 P CA 0.738 63.806 63.100 -0.053 0.000 0.761 144 P CB 0.114 31.706 31.700 -0.180 0.000 0.785 145 H N 1.705 120.691 119.070 -0.139 0.000 2.947 145 H HA 0.680 5.236 4.556 0.000 0.000 0.290 145 H C -1.377 173.778 175.328 -0.287 0.000 1.430 145 H CA -0.927 54.989 56.048 -0.220 0.000 1.189 145 H CB 1.528 31.119 29.762 -0.285 0.000 1.875 145 H HN 0.347 nan 8.280 nan 0.000 0.568 146 Q N -0.126 119.510 119.800 -0.273 0.000 2.702 146 Q HA 0.430 4.770 4.340 0.000 0.000 0.289 146 Q C -1.961 173.807 176.000 -0.387 0.000 0.923 146 Q CA -0.604 55.011 55.803 -0.313 0.000 0.787 146 Q CB 2.881 31.532 28.738 -0.144 0.000 1.476 146 Q HN 0.443 nan 8.270 nan 0.000 0.402 147 F N 0.841 120.835 119.950 0.073 0.000 2.575 147 F HA 0.675 5.202 4.527 0.000 0.000 0.330 147 F C -0.072 175.745 175.800 0.027 0.000 1.056 147 F CA -0.787 57.244 58.000 0.051 0.000 0.964 147 F CB 1.343 40.382 39.000 0.065 0.000 1.258 147 F HN 0.268 nan 8.300 nan 0.000 0.484 148 I N 1.300 122.007 120.570 0.230 0.000 2.468 148 I HA 0.339 4.509 4.170 0.000 0.000 0.285 148 I C -1.113 175.121 176.117 0.195 0.000 1.039 148 I CA -0.255 61.137 61.300 0.154 0.000 1.074 148 I CB 1.796 39.844 38.000 0.080 0.000 1.228 148 I HN 0.444 nan 8.210 nan 0.000 0.436 149 S N 7.079 122.886 115.700 0.178 0.000 2.647 149 S HA 0.339 4.809 4.470 0.000 0.000 0.300 149 S C -1.974 172.704 174.600 0.129 0.000 1.129 149 S CA -1.056 57.251 58.200 0.179 0.000 1.029 149 S CB 2.284 65.548 63.200 0.107 0.000 1.007 149 S HN 0.352 nan 8.310 nan 0.000 0.484 150 P HA -0.224 nan 4.420 nan 0.000 0.216 150 P C 1.377 178.674 177.300 -0.005 0.000 1.154 150 P CA 1.254 64.385 63.100 0.052 0.000 0.865 150 P CB 0.064 31.773 31.700 0.014 0.000 0.789 151 R N -1.908 118.589 120.500 -0.005 0.000 2.241 151 R HA -0.003 4.337 4.340 0.000 0.000 0.224 151 R C 1.145 177.431 176.300 -0.024 0.000 1.101 151 R CA 1.763 57.842 56.100 -0.034 0.000 0.995 151 R CB -1.250 29.040 30.300 -0.017 0.000 0.870 151 R HN 0.140 nan 8.270 nan 0.000 0.463 152 T N -0.790 113.766 114.554 0.004 0.000 3.174 152 T HA 0.102 4.452 4.350 0.000 0.000 0.252 152 T C -0.080 174.631 174.700 0.017 0.000 0.984 152 T CA 0.415 62.520 62.100 0.010 0.000 1.113 152 T CB 0.098 68.981 68.868 0.025 0.000 1.088 152 T HN 0.578 nan 8.240 nan 0.000 0.442 153 N N -0.683 118.040 118.700 0.039 0.000 2.525 153 N HA 0.514 5.254 4.740 0.000 0.000 0.270 153 N C -0.184 175.356 175.510 0.051 0.000 1.321 153 N CA -0.772 52.302 53.050 0.040 0.000 0.797 153 N CB 1.572 40.090 38.487 0.051 0.000 1.529 153 N HN -0.123 nan 8.380 nan 0.000 0.491 154 M N -0.280 119.342 119.600 0.037 0.000 2.308 154 M HA 0.203 4.683 4.480 0.000 0.000 0.269 154 M C -0.515 175.804 176.300 0.032 0.000 1.040 154 M CA 0.290 55.614 55.300 0.041 0.000 1.024 154 M CB 0.850 33.463 32.600 0.022 0.000 1.465 154 M HN 0.606 nan 8.290 nan 0.000 0.517 155 T N 0.748 115.317 114.554 0.025 0.000 2.893 155 T HA 0.744 5.094 4.350 0.000 0.000 0.293 155 T C -0.988 173.723 174.700 0.019 0.000 1.027 155 T CA -0.702 61.403 62.100 0.009 0.000 0.988 155 T CB 2.374 71.242 68.868 -0.001 0.000 1.043 155 T HN 0.162 nan 8.240 nan 0.000 0.461 156 A N 2.014 124.833 122.820 -0.002 0.000 2.374 156 A HA 0.779 5.099 4.320 0.000 0.000 0.317 156 A C -1.239 176.350 177.584 0.008 0.000 1.094 156 A CA -0.571 51.466 52.037 0.000 0.000 0.765 156 A CB 1.104 20.085 19.000 -0.032 0.000 1.268 156 A HN 0.834 nan 8.150 nan 0.000 0.438 157 H N 1.797 120.809 119.070 -0.097 0.000 2.934 157 H HA 0.601 5.157 4.556 0.000 0.000 0.340 157 H C -1.775 173.449 175.328 -0.172 0.000 1.008 157 H CA -0.610 55.370 56.048 -0.114 0.000 1.317 157 H CB 0.858 30.564 29.762 -0.093 0.000 1.670 157 H HN 0.577 nan 8.280 nan 0.000 0.516 158 I N 3.669 124.311 120.570 0.120 0.000 2.608 158 I HA 0.289 4.459 4.170 0.000 0.000 0.295 158 I C -0.305 175.774 176.117 -0.063 0.000 1.049 158 I CA -0.670 60.593 61.300 -0.061 0.000 1.063 158 I CB 2.527 40.442 38.000 -0.142 0.000 1.248 158 I HN 0.424 nan 8.210 nan 0.000 0.424 159 T N 5.005 119.439 114.554 -0.200 0.000 2.840 159 T HA 0.579 4.929 4.350 0.000 0.000 0.287 159 T C -0.447 174.190 174.700 -0.105 0.000 0.991 159 T CA -0.587 61.432 62.100 -0.134 0.000 0.964 159 T CB 1.784 70.538 68.868 -0.190 0.000 0.954 159 T HN 0.464 nan 8.240 nan 0.000 0.438 160 V N 1.661 121.499 119.914 -0.127 0.000 2.914 160 V HA 0.923 5.043 4.120 0.000 0.000 0.314 160 V C -2.884 173.222 176.094 0.020 0.000 1.084 160 V CA -2.922 59.278 62.300 -0.167 0.000 0.963 160 V CB 2.278 33.620 31.823 -0.803 0.000 1.025 160 V HN 0.586 nan 8.190 nan 0.000 0.432 161 P HA 0.314 nan 4.420 nan 0.000 0.283 161 P C -1.376 176.244 177.300 0.532 0.000 1.278 161 P CA -0.517 62.778 63.100 0.324 0.000 0.834 161 P CB 1.283 33.164 31.700 0.301 0.000 1.150 162 Y N 2.378 122.866 120.300 0.314 0.000 2.397 162 Y HA 0.382 4.932 4.550 0.000 0.000 0.335 162 Y C -0.353 175.731 175.900 0.307 0.000 1.213 162 Y CA 0.409 58.722 58.100 0.354 0.000 1.391 162 Y CB 0.245 38.797 38.460 0.152 0.000 1.293 162 Y HN 0.282 nan 8.280 nan 0.000 0.557 163 L N 2.220 123.051 121.223 -0.654 0.000 2.765 163 L HA 1.051 5.391 4.340 0.000 0.000 0.263 163 L C -0.572 175.863 176.870 -0.724 0.000 1.068 163 L CA -0.532 53.998 54.840 -0.516 0.000 0.903 163 L CB 1.411 43.370 42.059 -0.166 0.000 1.512 163 L HN 0.969 nan 8.230 nan 0.000 0.404 164 G N -1.181 107.400 108.800 -0.365 0.000 2.326 164 G HA2 0.444 4.405 3.960 0.000 0.000 0.413 164 G HA3 0.444 4.405 3.960 0.000 0.000 0.413 164 G C 0.147 174.975 174.900 -0.121 0.000 1.444 164 G CA 0.188 45.146 45.100 -0.236 0.000 1.002 164 G HN 1.949 nan 8.290 nan 0.000 0.649 165 V N -2.013 117.842 119.914 -0.099 0.000 2.867 165 V HA 0.123 4.243 4.120 0.000 0.000 0.260 165 V C 0.745 176.828 176.094 -0.019 0.000 1.099 165 V CA 1.802 64.066 62.300 -0.060 0.000 1.122 165 V CB -0.958 30.823 31.823 -0.070 0.000 0.708 165 V HN 0.535 nan 8.190 nan 0.000 0.490 166 N N -0.041 118.666 118.700 0.011 0.000 2.372 166 N HA 0.474 5.214 4.740 0.000 0.000 0.291 166 N C 0.521 176.154 175.510 0.207 0.000 1.024 166 N CA -0.647 52.449 53.050 0.076 0.000 0.873 166 N CB 1.672 40.197 38.487 0.064 0.000 1.206 166 N HN 0.049 nan 8.380 nan 0.000 0.486 167 R N 1.214 121.827 120.500 0.188 0.000 2.127 167 R HA -0.065 4.275 4.340 0.000 0.000 0.238 167 R C -0.358 176.067 176.300 0.208 0.000 1.134 167 R CA 1.615 57.867 56.100 0.253 0.000 0.975 167 R CB 0.105 30.519 30.300 0.190 0.000 0.865 167 R HN 0.588 nan 8.270 nan 0.000 0.447 168 Y N -1.317 118.979 120.300 -0.006 0.000 2.570 168 Y HA 0.295 4.845 4.550 0.000 0.000 0.345 168 Y C -0.278 175.661 175.900 0.064 0.000 1.014 168 Y CA -1.245 56.794 58.100 -0.102 0.000 1.063 168 Y CB 2.058 40.426 38.460 -0.154 0.000 1.272 168 Y HN -0.110 nan 8.280 nan 0.000 0.477 169 D N -0.035 120.451 120.400 0.144 0.000 2.566 169 D HA 0.327 4.967 4.640 0.000 0.000 0.254 169 D C -1.518 174.806 176.300 0.041 0.000 1.090 169 D CA -0.553 53.532 54.000 0.142 0.000 1.034 169 D CB 1.972 42.880 40.800 0.180 0.000 1.434 169 D HN 0.521 nan 8.370 nan 0.000 0.509 170 Q N 1.706 121.555 119.800 0.083 0.000 2.607 170 Q HA 0.174 4.514 4.340 0.000 0.000 0.247 170 Q C -0.104 175.998 176.000 0.170 0.000 1.033 170 Q CA -0.592 55.221 55.803 0.018 0.000 0.769 170 Q CB 1.153 29.901 28.738 0.017 0.000 1.169 170 Q HN 0.426 nan 8.270 nan 0.000 0.508 171 Y N 0.966 121.364 120.300 0.164 0.000 2.365 171 Y HA -0.216 4.334 4.550 0.000 0.000 0.287 171 Y C 1.971 177.951 175.900 0.133 0.000 1.162 171 Y CA 1.024 59.236 58.100 0.188 0.000 1.260 171 Y CB -0.047 38.538 38.460 0.210 0.000 0.976 171 Y HN 0.378 nan 8.280 nan 0.000 0.548 172 K N -0.071 120.468 120.400 0.231 0.000 2.439 172 K HA -0.077 4.243 4.320 0.000 0.000 0.197 172 K C 1.481 178.159 176.600 0.130 0.000 1.041 172 K CA 0.915 57.287 56.287 0.141 0.000 0.970 172 K CB 0.110 32.653 32.500 0.072 0.000 0.773 172 K HN 0.166 nan 8.250 nan 0.000 0.479 173 K N -1.640 118.861 120.400 0.167 0.000 2.425 173 K HA 0.103 4.423 4.320 0.000 0.000 0.201 173 K C -0.447 176.298 176.600 0.242 0.000 1.128 173 K CA -0.056 56.328 56.287 0.161 0.000 1.000 173 K CB 0.836 33.414 32.500 0.130 0.000 0.961 173 K HN 0.051 nan 8.250 nan 0.000 0.555 174 H N 0.596 119.771 119.070 0.175 0.000 3.029 174 H HA 0.250 4.806 4.556 0.000 0.000 0.358 174 H C -1.562 173.921 175.328 0.259 0.000 1.129 174 H CA -0.604 55.552 56.048 0.180 0.000 1.230 174 H CB 1.372 31.232 29.762 0.163 0.000 1.827 174 H HN -0.200 nan 8.280 nan 0.000 0.530 175 K N 6.586 126.763 120.400 -0.371 0.000 2.530 175 K HA 0.203 4.523 4.320 0.000 0.000 0.230 175 K C -2.071 174.302 176.600 -0.378 0.000 1.002 175 K CA -1.726 54.441 56.287 -0.200 0.000 1.014 175 K CB 2.489 34.934 32.500 -0.091 0.000 1.286 175 K HN 0.458 nan 8.250 nan 0.000 0.480 176 P HA -0.183 nan 4.420 nan 0.000 0.214 176 P C -0.193 176.983 177.300 -0.207 0.000 1.163 176 P CA 1.274 64.281 63.100 -0.155 0.000 0.889 176 P CB 0.231 31.962 31.700 0.051 0.000 0.790 177 W N -0.359 121.012 121.300 0.118 0.000 2.516 177 W HA 0.488 5.149 4.660 0.000 0.000 0.343 177 W C 0.227 176.693 176.519 -0.090 0.000 1.094 177 W CA -0.262 57.124 57.345 0.068 0.000 1.250 177 W CB 1.507 31.074 29.460 0.180 0.000 1.308 177 W HN -0.196 nan 8.180 nan 0.000 0.588 178 T N 2.702 117.369 114.554 0.189 0.000 3.293 178 T HA 0.348 4.698 4.350 0.000 0.000 0.320 178 T C -1.608 173.030 174.700 -0.103 0.000 0.995 178 T CA -0.848 61.208 62.100 -0.074 0.000 1.041 178 T CB 0.447 69.204 68.868 -0.186 0.000 1.058 178 T HN 0.337 nan 8.240 nan 0.000 0.453 179 L N 5.679 126.777 121.223 -0.209 0.000 2.416 179 L HA 0.771 5.112 4.340 0.000 0.000 0.272 179 L C -0.373 176.359 176.870 -0.230 0.000 1.161 179 L CA 0.115 54.829 54.840 -0.211 0.000 0.845 179 L CB 1.038 42.938 42.059 -0.265 0.000 1.119 179 L HN 0.702 nan 8.230 nan 0.000 0.464 180 V N 6.264 126.074 119.914 -0.173 0.000 2.686 180 V HA 0.703 4.823 4.120 0.000 0.000 0.306 180 V C -1.359 174.640 176.094 -0.158 0.000 1.065 180 V CA -0.422 61.770 62.300 -0.181 0.000 0.894 180 V CB 2.149 33.908 31.823 -0.106 0.000 1.004 180 V HN 0.571 nan 8.190 nan 0.000 0.424 181 V N 7.775 127.571 119.914 -0.197 0.000 2.495 181 V HA 0.664 4.784 4.120 0.000 0.000 0.298 181 V C -0.068 175.887 176.094 -0.232 0.000 1.031 181 V CA -0.368 61.830 62.300 -0.171 0.000 0.871 181 V CB 1.598 33.363 31.823 -0.096 0.000 0.988 181 V HN 1.060 nan 8.190 nan 0.000 0.432 182 M N 4.616 124.105 119.600 -0.184 0.000 2.446 182 M HA 0.656 5.136 4.480 0.000 0.000 0.294 182 M C -1.584 174.636 176.300 -0.135 0.000 1.158 182 M CA -0.575 54.614 55.300 -0.184 0.000 0.899 182 M CB 2.268 34.765 32.600 -0.172 0.000 1.687 182 M HN 0.364 nan 8.290 nan 0.000 0.455 183 V N 5.127 124.990 119.914 -0.085 0.000 2.479 183 V HA 0.034 4.154 4.120 0.000 0.000 0.281 183 V C 0.529 176.690 176.094 0.112 0.000 1.031 183 V CA -0.043 62.254 62.300 -0.004 0.000 1.038 183 V CB 0.948 32.855 31.823 0.140 0.000 0.981 183 V HN 0.852 nan 8.190 nan 0.000 0.478 184 L N 4.577 125.909 121.223 0.181 0.000 2.349 184 L HA 0.340 4.680 4.340 0.000 0.000 0.200 184 L C 1.075 178.123 176.870 0.296 0.000 1.064 184 L CA 1.320 56.338 54.840 0.297 0.000 0.821 184 L CB 0.398 42.581 42.059 0.207 0.000 1.027 184 L HN 0.672 nan 8.230 nan 0.000 0.476 185 S N 0.770 116.628 115.700 0.262 0.000 2.594 185 S HA 0.558 5.028 4.470 0.000 0.000 0.296 185 S C -2.764 172.044 174.600 0.348 0.000 1.124 185 S CA -1.555 56.787 58.200 0.237 0.000 1.011 185 S CB 1.452 64.745 63.200 0.155 0.000 1.016 185 S HN -0.058 nan 8.310 nan 0.000 0.485 186 P HA 0.066 nan 4.420 nan 0.000 0.267 186 P C -0.192 177.216 177.300 0.181 0.000 1.200 186 P CA -0.498 62.785 63.100 0.306 0.000 0.772 186 P CB 0.290 32.098 31.700 0.180 0.000 0.855 187 L N 3.452 124.670 121.223 -0.008 0.000 2.485 187 L HA 0.194 4.534 4.340 0.000 0.000 0.275 187 L C 0.266 176.980 176.870 -0.261 0.000 1.207 187 L CA 1.045 55.572 54.840 -0.523 0.000 0.855 187 L CB -0.181 41.206 42.059 -1.119 0.000 1.114 187 L HN 0.574 nan 8.230 nan 0.000 0.485 188 T N 3.375 117.791 114.554 -0.231 0.000 2.841 188 T HA 0.717 5.067 4.350 0.000 0.000 0.283 188 T C -0.378 174.242 174.700 -0.132 0.000 1.000 188 T CA -0.288 61.736 62.100 -0.127 0.000 0.977 188 T CB 1.382 70.214 68.868 -0.060 0.000 0.979 188 T HN 0.839 nan 8.240 nan 0.000 0.446 189 V N 0.169 120.025 119.914 -0.097 0.000 2.960 189 V HA 1.007 5.127 4.120 0.000 0.000 0.315 189 V C -0.182 175.886 176.094 -0.042 0.000 1.087 189 V CA -0.427 61.829 62.300 -0.075 0.000 0.982 189 V CB 1.520 33.292 31.823 -0.085 0.000 1.039 189 V HN 1.438 nan 8.190 nan 0.000 0.437 190 S N 1.164 116.847 115.700 -0.027 0.000 2.851 190 S HA 0.452 4.922 4.470 0.000 0.000 0.313 190 S C 0.456 175.032 174.600 -0.039 0.000 1.163 190 S CA -0.128 58.054 58.200 -0.031 0.000 0.850 190 S CB 1.095 64.279 63.200 -0.027 0.000 1.245 190 S HN 0.780 nan 8.310 nan 0.000 0.558 191 N N 0.332 118.998 118.700 -0.056 0.000 2.289 191 N HA -0.050 4.691 4.740 0.000 0.000 0.184 191 N C 1.364 176.835 175.510 -0.065 0.000 1.016 191 N CA 1.660 54.674 53.050 -0.060 0.000 0.872 191 N CB -0.083 38.362 38.487 -0.070 0.000 0.973 191 N HN 0.801 nan 8.380 nan 0.000 0.433 192 T N -2.895 111.604 114.554 -0.092 0.000 3.060 192 T HA 0.427 4.777 4.350 0.000 0.000 0.249 192 T C 0.599 175.333 174.700 0.058 0.000 1.079 192 T CA -0.350 61.694 62.100 -0.094 0.000 1.013 192 T CB 0.293 68.950 68.868 -0.352 0.000 0.975 192 T HN 0.094 nan 8.240 nan 0.000 0.518 193 A N 1.402 124.263 122.820 0.068 0.000 2.259 193 A HA 0.831 5.151 4.320 0.000 0.000 0.278 193 A C 0.650 178.250 177.584 0.027 0.000 1.107 193 A CA -0.449 51.645 52.037 0.095 0.000 0.828 193 A CB -0.082 18.950 19.000 0.054 0.000 1.111 193 A HN 0.655 nan 8.150 nan 0.000 0.498 194 A N 0.834 123.656 122.820 0.002 0.000 2.425 194 A HA 0.530 4.850 4.320 0.000 0.000 0.249 194 A C -1.082 176.470 177.584 -0.055 0.000 1.084 194 A CA -0.965 51.059 52.037 -0.023 0.000 0.781 194 A CB -0.121 18.861 19.000 -0.030 0.000 1.019 194 A HN 0.627 nan 8.150 nan 0.000 0.490 195 P HA -0.110 nan 4.420 nan 0.000 0.219 195 P C 0.116 177.362 177.300 -0.090 0.000 1.150 195 P CA 1.358 64.421 63.100 -0.061 0.000 0.814 195 P CB 0.150 31.826 31.700 -0.041 0.000 0.787 196 Q N -1.564 118.184 119.800 -0.088 0.000 2.630 196 Q HA 0.652 4.993 4.340 0.000 0.000 0.295 196 Q C -1.553 174.398 176.000 -0.082 0.000 0.944 196 Q CA -0.975 54.763 55.803 -0.108 0.000 0.766 196 Q CB 1.173 29.872 28.738 -0.065 0.000 1.471 196 Q HN -0.123 nan 8.270 nan 0.000 0.416 197 I N 1.209 121.738 120.570 -0.070 0.000 2.468 197 I HA 0.378 4.548 4.170 0.000 0.000 0.285 197 I C -0.842 175.277 176.117 0.004 0.000 1.039 197 I CA -0.822 60.481 61.300 0.005 0.000 1.074 197 I CB 2.023 40.064 38.000 0.069 0.000 1.228 197 I HN 0.461 nan 8.210 nan 0.000 0.436 198 K N 5.182 125.605 120.400 0.039 0.000 2.276 198 K HA 0.466 4.787 4.320 0.000 0.000 0.283 198 K C -0.792 175.785 176.600 -0.040 0.000 1.044 198 K CA -0.483 55.823 56.287 0.032 0.000 0.944 198 K CB 1.801 34.410 32.500 0.181 0.000 1.012 198 K HN 0.280 nan 8.250 nan 0.000 0.472 199 V N 4.873 124.587 119.914 -0.333 0.000 2.370 199 V HA 0.276 4.396 4.120 0.000 0.000 0.279 199 V C -0.854 175.022 176.094 -0.363 0.000 1.029 199 V CA -0.698 61.416 62.300 -0.310 0.000 0.870 199 V CB 0.133 31.659 31.823 -0.494 0.000 0.984 199 V HN 0.580 nan 8.190 nan 0.000 0.451 200 Y N 2.222 122.486 120.300 -0.060 0.000 2.524 200 Y HA 0.786 5.336 4.550 0.000 0.000 0.344 200 Y C 0.348 176.186 175.900 -0.103 0.000 1.012 200 Y CA -0.723 57.357 58.100 -0.034 0.000 1.068 200 Y CB 2.152 40.627 38.460 0.025 0.000 1.249 200 Y HN 0.671 nan 8.280 nan 0.000 0.468 201 A N 2.043 124.899 122.820 0.059 0.000 2.350 201 A HA 0.537 4.857 4.320 0.000 0.000 0.324 201 A C -1.157 176.338 177.584 -0.149 0.000 1.118 201 A CA -0.811 51.170 52.037 -0.093 0.000 0.783 201 A CB 0.851 19.757 19.000 -0.156 0.000 1.236 201 A HN 0.867 nan 8.150 nan 0.000 0.457 202 N N 2.487 121.043 118.700 -0.241 0.000 2.531 202 N HA 0.563 5.303 4.740 0.000 0.000 0.268 202 N C -1.430 173.944 175.510 -0.226 0.000 1.023 202 N CA -0.285 52.573 53.050 -0.320 0.000 0.896 202 N CB 0.610 38.779 38.487 -0.530 0.000 1.233 202 N HN 0.595 nan 8.380 nan 0.000 0.512 203 I N 1.936 122.307 120.570 -0.332 0.000 2.693 203 I HA 0.674 4.844 4.170 0.000 0.000 0.303 203 I C -0.400 175.597 176.117 -0.200 0.000 1.025 203 I CA -0.830 60.255 61.300 -0.357 0.000 1.086 203 I CB 2.110 39.618 38.000 -0.821 0.000 1.268 203 I HN 0.444 nan 8.210 nan 0.000 0.440 204 A N 5.999 128.793 122.820 -0.043 0.000 2.437 204 A HA 0.737 5.058 4.320 0.000 0.000 0.293 204 A C -2.875 174.752 177.584 0.071 0.000 1.038 204 A CA -1.437 50.560 52.037 -0.067 0.000 0.708 204 A CB 1.409 20.029 19.000 -0.633 0.000 1.251 204 A HN 0.362 nan 8.150 nan 0.000 0.409 205 P HA 0.346 nan 4.420 nan 0.000 0.275 205 P C -0.170 177.006 177.300 -0.206 0.000 1.228 205 P CA 0.303 63.257 63.100 -0.243 0.000 0.786 205 P CB 1.245 32.670 31.700 -0.458 0.000 0.927 206 T N -1.381 113.037 114.554 -0.227 0.000 2.887 206 T HA 0.405 4.755 4.350 0.000 0.000 0.288 206 T C -0.379 174.273 174.700 -0.080 0.000 1.021 206 T CA -0.683 61.291 62.100 -0.210 0.000 1.000 206 T CB 0.392 69.192 68.868 -0.112 0.000 1.034 206 T HN 0.363 nan 8.240 nan 0.000 0.467 207 Y N -0.441 119.850 120.300 -0.015 0.000 3.037 207 Y HA -0.168 4.382 4.550 0.000 0.000 0.204 207 Y C 0.494 176.442 175.900 0.081 0.000 1.275 207 Y CA -0.238 57.899 58.100 0.062 0.000 1.066 207 Y CB -2.332 36.210 38.460 0.138 0.000 1.305 207 Y HN 0.596 nan 8.280 nan 0.000 0.499 208 V N 1.314 121.225 119.914 -0.005 0.000 2.485 208 V HA 0.046 4.166 4.120 0.000 0.000 0.287 208 V C 0.404 176.361 176.094 -0.228 0.000 1.022 208 V CA 0.348 62.629 62.300 -0.031 0.000 1.067 208 V CB 0.232 32.041 31.823 -0.023 0.000 0.967 208 V HN 0.335 nan 8.190 nan 0.000 0.479 209 H N 1.975 120.987 119.070 -0.097 0.000 2.679 209 H HA 0.692 5.248 4.556 0.000 0.000 0.360 209 H C -0.356 174.935 175.328 -0.062 0.000 1.105 209 H CA -0.538 55.470 56.048 -0.067 0.000 1.196 209 H CB 2.002 31.752 29.762 -0.019 0.000 1.636 209 H HN 0.620 nan 8.280 nan 0.000 0.531 210 V N 0.113 119.995 119.914 -0.053 0.000 3.046 210 V HA 1.040 5.160 4.120 0.000 0.000 0.316 210 V C -0.597 175.450 176.094 -0.078 0.000 1.104 210 V CA -0.817 61.369 62.300 -0.190 0.000 1.006 210 V CB 1.805 33.103 31.823 -0.876 0.000 1.058 210 V HN 0.977 nan 8.190 nan 0.000 0.440 211 A N 0.815 123.657 122.820 0.036 0.000 2.566 211 A HA 0.881 5.201 4.320 0.000 0.000 0.297 211 A C 0.167 177.897 177.584 0.244 0.000 1.059 211 A CA -0.163 51.916 52.037 0.069 0.000 0.691 211 A CB 1.101 20.014 19.000 -0.145 0.000 1.282 211 A HN 2.851 nan 8.150 nan 0.000 0.401 212 G N 1.553 110.480 108.800 0.211 0.000 2.799 212 G HA2 0.022 3.982 3.960 0.000 0.000 0.271 212 G HA3 0.022 3.982 3.960 0.000 0.000 0.271 212 G C -0.479 174.498 174.900 0.127 0.000 1.067 212 G CA 0.084 45.291 45.100 0.179 0.000 1.251 212 G HN 1.033 nan 8.290 nan 0.000 0.560 213 E N 0.383 120.623 120.200 0.067 0.000 2.406 213 E HA 0.355 4.705 4.350 0.000 0.000 0.258 213 E C 1.302 177.791 176.600 -0.186 0.000 1.043 213 E CA 0.189 56.485 56.400 -0.173 0.000 0.929 213 E CB 0.543 30.188 29.700 -0.092 0.000 0.969 213 E HN 0.580 nan 8.360 nan 0.000 0.462 214 L N 5.435 126.486 121.223 -0.287 0.000 2.439 214 L HA 0.383 4.724 4.340 0.000 0.000 0.261 214 L C -1.422 175.345 176.870 -0.172 0.000 1.153 214 L CA -1.892 52.830 54.840 -0.197 0.000 0.808 214 L CB 0.149 42.082 42.059 -0.209 0.000 1.126 214 L HN 0.509 nan 8.230 nan 0.000 0.460 215 P HA 0.095 nan 4.420 nan 0.000 0.277 215 P C -0.604 176.642 177.300 -0.090 0.000 1.276 215 P CA -0.493 62.554 63.100 -0.089 0.000 0.788 215 P CB 0.869 32.532 31.700 -0.062 0.000 1.114 216 S N -0.888 114.774 115.700 -0.063 0.000 2.603 216 S HA 0.119 4.589 4.470 0.000 0.000 0.268 216 S C 1.022 175.598 174.600 -0.039 0.000 1.317 216 S CA -0.281 57.890 58.200 -0.047 0.000 1.012 216 S CB 0.310 63.492 63.200 -0.029 0.000 0.926 216 S HN 0.286 nan 8.310 nan 0.000 0.539 217 K N 1.218 121.600 120.400 -0.029 0.000 2.352 217 K HA 0.307 4.627 4.320 0.000 0.000 0.194 217 K C 0.143 176.736 176.600 -0.013 0.000 1.038 217 K CA 0.192 56.465 56.287 -0.023 0.000 1.023 217 K CB -0.017 32.472 32.500 -0.018 0.000 0.840 217 K HN 0.655 nan 8.250 nan 0.000 0.519 218 E N 0.000 120.195 120.200 -0.009 0.000 2.725 218 E HA 0.000 4.350 4.350 0.000 0.000 0.291 218 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 218 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440