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 1qpx_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSLDRTRAV FDGSEKSMTL DISNDNKQLP YLAQAWIENE NQEKIITGPV DATA SEQUENCE IATPPVQRLD PGAKSMVRLS TTPDISKLPQ DRESLFYFNL REIPPXXXXX DATA SEQUENCE XXXXIALCTK IKLFYRPAAI KTRPNEVWQD QLILNKVSGG YRIENPTPYY DATA SEQUENCE VTVIGLGGSE KQAEEGEFET VMLSPRSEQT VKSANYNTPY LSYINDYGGR DATA SEQUENCE PVLSFIcNGS RcSVK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.378 177.584 -0.343 0.000 1.274 1 A CA 0.000 51.731 52.037 -0.510 0.000 0.836 1 A CB 0.000 18.860 19.000 -0.232 0.000 0.831 2 V N 2.789 122.528 119.914 -0.290 0.000 2.461 2 V HA 0.624 4.744 4.120 -0.000 0.000 0.275 2 V C 0.797 176.847 176.094 -0.073 0.000 1.047 2 V CA 0.376 62.592 62.300 -0.140 0.000 0.955 2 V CB 1.046 32.826 31.823 -0.071 0.000 0.988 2 V HN 1.197 nan 8.190 nan 0.000 0.471 3 S N 5.416 121.090 115.700 -0.044 0.000 2.607 3 S HA 0.806 5.276 4.470 -0.000 0.000 0.303 3 S C -0.756 173.847 174.600 0.006 0.000 1.086 3 S CA -0.896 57.293 58.200 -0.018 0.000 0.995 3 S CB 1.726 64.913 63.200 -0.023 0.000 1.084 3 S HN 0.460 nan 8.310 nan 0.000 0.507 4 L N 1.401 122.636 121.223 0.019 0.000 2.399 4 L HA 0.376 4.716 4.340 -0.000 0.000 0.265 4 L C 0.832 177.705 176.870 0.005 0.000 1.089 4 L CA -0.698 54.157 54.840 0.026 0.000 0.802 4 L CB 1.043 43.134 42.059 0.055 0.000 1.180 4 L HN 0.949 nan 8.230 nan 0.000 0.454 5 D N 0.814 121.208 120.400 -0.010 0.000 2.349 5 D HA -0.027 4.613 4.640 -0.000 0.000 0.224 5 D C 0.225 176.520 176.300 -0.009 0.000 1.029 5 D CA 0.140 54.132 54.000 -0.013 0.000 0.879 5 D CB 0.228 41.013 40.800 -0.025 0.000 0.906 5 D HN 0.530 nan 8.370 nan 0.000 0.528 6 R N -2.361 118.137 120.500 -0.004 0.000 2.712 6 R HA 0.357 4.697 4.340 -0.000 0.000 0.272 6 R C -0.167 176.148 176.300 0.024 0.000 1.032 6 R CA -0.510 55.594 56.100 0.007 0.000 0.874 6 R CB -0.143 30.153 30.300 -0.006 0.000 1.256 6 R HN -0.117 nan 8.270 nan 0.000 0.468 7 T N -2.096 112.481 114.554 0.038 0.000 3.022 7 T HA 0.205 4.555 4.350 -0.000 0.000 0.250 7 T C 0.408 175.151 174.700 0.072 0.000 1.060 7 T CA 0.017 62.150 62.100 0.055 0.000 1.013 7 T CB -0.228 68.674 68.868 0.057 0.000 0.982 7 T HN 0.729 nan 8.240 nan 0.000 0.508 8 R N -0.229 120.315 120.500 0.073 0.000 2.663 8 R HA 0.808 5.148 4.340 -0.000 0.000 0.267 8 R C -1.998 174.358 176.300 0.094 0.000 1.038 8 R CA -1.201 54.963 56.100 0.107 0.000 0.886 8 R CB 1.254 31.674 30.300 0.199 0.000 1.249 8 R HN 0.097 nan 8.270 nan 0.000 0.463 9 A N 1.556 124.442 122.820 0.109 0.000 2.475 9 A HA 0.673 4.993 4.320 -0.000 0.000 0.301 9 A C -1.239 176.472 177.584 0.211 0.000 1.059 9 A CA -0.843 51.251 52.037 0.095 0.000 0.710 9 A CB 2.318 21.322 19.000 0.006 0.000 1.288 9 A HN 0.378 nan 8.150 nan 0.000 0.408 10 V N 1.740 121.754 119.914 0.165 0.000 2.384 10 V HA 0.349 4.469 4.120 -0.000 0.000 0.287 10 V C -0.703 175.486 176.094 0.158 0.000 1.020 10 V CA -0.165 62.259 62.300 0.206 0.000 0.850 10 V CB 1.016 32.902 31.823 0.104 0.000 0.987 10 V HN 0.761 nan 8.190 nan 0.000 0.436 11 F N 4.364 124.375 119.950 0.101 0.000 2.375 11 F HA 0.341 4.868 4.527 -0.000 0.000 0.362 11 F C 0.654 176.452 175.800 -0.004 0.000 1.129 11 F CA -0.629 57.423 58.000 0.087 0.000 1.154 11 F CB 0.629 39.752 39.000 0.206 0.000 1.205 11 F HN 0.593 nan 8.300 nan 0.000 0.513 12 D N 4.819 125.261 120.400 0.071 0.000 2.342 12 D HA 0.068 4.708 4.640 -0.000 0.000 0.260 12 D C 1.337 177.752 176.300 0.191 0.000 1.278 12 D CA 0.191 54.222 54.000 0.051 0.000 0.910 12 D CB 1.375 42.153 40.800 -0.036 0.000 1.079 12 D HN 0.752 nan 8.370 nan 0.000 0.496 13 G N 2.491 111.349 108.800 0.097 0.000 2.535 13 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 13 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 13 G C 1.299 176.297 174.900 0.162 0.000 1.122 13 G CA 0.808 46.001 45.100 0.156 0.000 0.769 13 G HN 0.538 nan 8.290 nan 0.000 0.549 14 S N -0.471 115.286 115.700 0.095 0.000 2.607 14 S HA 0.169 4.638 4.470 -0.000 0.000 0.224 14 S C 0.414 175.064 174.600 0.084 0.000 0.969 14 S CA 0.029 58.274 58.200 0.076 0.000 0.927 14 S CB 0.261 63.485 63.200 0.040 0.000 0.772 14 S HN 0.263 nan 8.310 nan 0.000 0.533 15 E N 0.137 120.408 120.200 0.117 0.000 2.227 15 E HA 0.520 4.870 4.350 -0.000 0.000 0.268 15 E C 0.661 177.386 176.600 0.210 0.000 0.907 15 E CA -0.351 56.103 56.400 0.089 0.000 0.786 15 E CB 1.641 31.323 29.700 -0.030 0.000 1.191 15 E HN 0.197 nan 8.360 nan 0.000 0.411 16 K N 0.606 121.099 120.400 0.155 0.000 2.228 16 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 16 K C 1.132 177.891 176.600 0.265 0.000 1.051 16 K CA 1.542 57.941 56.287 0.186 0.000 0.960 16 K CB -0.029 32.530 32.500 0.099 0.000 0.743 16 K HN 0.583 nan 8.250 nan 0.000 0.458 17 S N -1.701 114.088 115.700 0.148 0.000 2.661 17 S HA 0.728 5.198 4.470 -0.000 0.000 0.268 17 S C -0.732 173.734 174.600 -0.223 0.000 1.162 17 S CA -0.243 58.012 58.200 0.092 0.000 0.817 17 S CB 0.884 64.136 63.200 0.088 0.000 1.141 17 S HN 0.879 nan 8.310 nan 0.000 0.477 18 M N -0.225 119.231 119.600 -0.240 0.000 2.603 18 M HA 0.744 5.224 4.480 -0.000 0.000 0.275 18 M C -1.444 174.763 176.300 -0.155 0.000 1.226 18 M CA -0.668 54.463 55.300 -0.282 0.000 0.870 18 M CB 1.876 34.179 32.600 -0.494 0.000 1.716 18 M HN 0.795 nan 8.290 nan 0.000 0.482 19 T N 0.438 114.910 114.554 -0.136 0.000 2.887 19 T HA 0.796 5.146 4.350 -0.000 0.000 0.288 19 T C -0.715 173.906 174.700 -0.132 0.000 1.021 19 T CA -0.834 61.202 62.100 -0.106 0.000 1.000 19 T CB 1.814 70.643 68.868 -0.065 0.000 1.034 19 T HN 0.704 nan 8.240 nan 0.000 0.467 20 L N 1.946 123.077 121.223 -0.154 0.000 2.322 20 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 20 L C -0.517 176.294 176.870 -0.099 0.000 1.014 20 L CA -1.096 53.637 54.840 -0.178 0.000 0.815 20 L CB 1.626 43.477 42.059 -0.347 0.000 1.247 20 L HN 0.653 nan 8.230 nan 0.000 0.421 21 D N 3.823 124.181 120.400 -0.069 0.000 2.256 21 D HA 0.548 5.188 4.640 -0.000 0.000 0.250 21 D C -0.286 176.005 176.300 -0.016 0.000 1.093 21 D CA 0.058 54.038 54.000 -0.033 0.000 0.882 21 D CB 2.045 42.830 40.800 -0.025 0.000 1.185 21 D HN 0.360 nan 8.370 nan 0.000 0.437 22 I N -1.682 118.890 120.570 0.004 0.000 2.828 22 I HA 0.680 4.850 4.170 -0.000 0.000 0.302 22 I C -0.545 175.579 176.117 0.012 0.000 1.101 22 I CA -0.867 60.444 61.300 0.019 0.000 1.031 22 I CB 2.369 40.398 38.000 0.049 0.000 1.231 22 I HN 0.248 nan 8.210 nan 0.000 0.427 23 S N 2.262 117.964 115.700 0.003 0.000 2.546 23 S HA 0.450 4.920 4.470 -0.000 0.000 0.274 23 S C -1.141 173.447 174.600 -0.020 0.000 1.121 23 S CA -0.847 57.352 58.200 -0.002 0.000 0.887 23 S CB 1.682 64.879 63.200 -0.005 0.000 1.094 23 S HN 0.783 nan 8.310 nan 0.000 0.474 24 N N 1.540 120.233 118.700 -0.013 0.000 2.402 24 N HA 0.237 4.977 4.740 -0.000 0.000 0.252 24 N C -0.061 175.423 175.510 -0.043 0.000 1.118 24 N CA -0.274 52.752 53.050 -0.040 0.000 0.945 24 N CB 0.611 39.110 38.487 0.020 0.000 1.147 24 N HN 0.614 nan 8.380 nan 0.000 0.495 25 D N 0.756 121.110 120.400 -0.077 0.000 2.347 25 D HA -0.091 4.549 4.640 -0.000 0.000 0.213 25 D C 0.023 176.299 176.300 -0.039 0.000 0.985 25 D CA 0.436 54.406 54.000 -0.050 0.000 0.879 25 D CB -0.023 40.746 40.800 -0.051 0.000 0.919 25 D HN 0.481 nan 8.370 nan 0.000 0.526 26 N N 1.632 120.299 118.700 -0.055 0.000 2.420 26 N HA -0.012 4.728 4.740 -0.000 0.000 0.262 26 N C 0.479 176.019 175.510 0.050 0.000 1.144 26 N CA 0.102 53.161 53.050 0.015 0.000 0.952 26 N CB 0.790 39.322 38.487 0.075 0.000 1.081 26 N HN -0.079 nan 8.380 nan 0.000 0.480 27 K N 2.077 122.502 120.400 0.042 0.000 2.444 27 K HA 0.073 4.393 4.320 -0.000 0.000 0.193 27 K C 1.075 177.704 176.600 0.048 0.000 1.024 27 K CA 0.370 56.681 56.287 0.040 0.000 1.077 27 K CB 0.538 33.053 32.500 0.026 0.000 0.833 27 K HN 0.548 nan 8.250 nan 0.000 0.517 28 Q N -0.154 119.683 119.800 0.062 0.000 2.387 28 Q HA 0.188 4.528 4.340 -0.000 0.000 0.208 28 Q C 0.634 176.673 176.000 0.065 0.000 0.935 28 Q CA 0.626 56.462 55.803 0.056 0.000 0.891 28 Q CB 0.516 29.285 28.738 0.052 0.000 1.007 28 Q HN 0.192 nan 8.270 nan 0.000 0.548 29 L N 2.762 124.049 121.223 0.106 0.000 2.333 29 L HA 0.449 4.789 4.340 -0.000 0.000 0.269 29 L C -2.381 174.576 176.870 0.145 0.000 1.010 29 L CA -2.235 52.657 54.840 0.087 0.000 0.818 29 L CB 2.145 44.232 42.059 0.046 0.000 1.306 29 L HN -0.056 nan 8.230 nan 0.000 0.430 30 P HA 0.196 nan 4.420 nan 0.000 0.278 30 P C -1.670 175.654 177.300 0.040 0.000 1.238 30 P CA -0.059 63.096 63.100 0.091 0.000 0.794 30 P CB 0.845 32.561 31.700 0.027 0.000 0.955 31 Y N -0.124 120.188 120.300 0.021 0.000 2.576 31 Y HA 0.433 4.982 4.550 -0.000 0.000 0.346 31 Y C 0.273 176.189 175.900 0.028 0.000 1.018 31 Y CA -0.937 57.177 58.100 0.024 0.000 1.050 31 Y CB 1.922 40.397 38.460 0.026 0.000 1.280 31 Y HN 0.126 nan 8.280 nan 0.000 0.474 32 L N 2.372 123.687 121.223 0.154 0.000 2.307 32 L HA 0.750 5.090 4.340 -0.000 0.000 0.282 32 L C -0.425 176.538 176.870 0.154 0.000 1.051 32 L CA -0.992 53.920 54.840 0.120 0.000 0.804 32 L CB 1.389 43.490 42.059 0.071 0.000 1.197 32 L HN 0.728 nan 8.230 nan 0.000 0.431 33 A N 3.920 126.815 122.820 0.126 0.000 2.273 33 A HA 0.426 4.746 4.320 -0.000 0.000 0.315 33 A C -0.585 177.068 177.584 0.115 0.000 1.256 33 A CA -0.448 51.660 52.037 0.117 0.000 0.851 33 A CB 1.035 20.097 19.000 0.102 0.000 1.172 33 A HN 0.728 nan 8.150 nan 0.000 0.508 34 Q N 2.258 122.138 119.800 0.134 0.000 2.290 34 Q HA 0.644 4.983 4.340 -0.000 0.000 0.259 34 Q C -0.712 175.394 176.000 0.176 0.000 0.941 34 Q CA -0.476 55.434 55.803 0.178 0.000 0.912 34 Q CB 1.378 30.247 28.738 0.217 0.000 1.244 34 Q HN 0.858 nan 8.270 nan 0.000 0.441 35 A N 4.611 127.521 122.820 0.149 0.000 2.343 35 A HA 0.760 5.080 4.320 -0.000 0.000 0.316 35 A C -1.711 175.947 177.584 0.123 0.000 1.104 35 A CA -0.631 51.383 52.037 -0.038 0.000 0.768 35 A CB 0.531 19.542 19.000 0.018 0.000 1.213 35 A HN 0.841 nan 8.150 nan 0.000 0.456 36 W N 2.032 123.195 121.300 -0.228 0.000 3.075 36 W HA 0.764 5.424 4.660 -0.000 0.000 0.334 36 W C -1.829 174.620 176.519 -0.116 0.000 1.243 36 W CA -1.034 56.241 57.345 -0.117 0.000 1.170 36 W CB 0.763 30.176 29.460 -0.078 0.000 1.452 36 W HN 0.418 nan 8.180 nan 0.000 0.572 37 I N 2.296 122.973 120.570 0.179 0.000 2.437 37 I HA 0.420 4.590 4.170 -0.000 0.000 0.298 37 I C -0.153 176.121 176.117 0.263 0.000 0.984 37 I CA -0.983 60.394 61.300 0.129 0.000 1.214 37 I CB 1.318 39.373 38.000 0.091 0.000 1.365 37 I HN 0.674 nan 8.210 nan 0.000 0.469 38 E N 3.128 123.488 120.200 0.266 0.000 2.359 38 E HA 0.314 4.663 4.350 -0.000 0.000 0.266 38 E C -0.751 176.082 176.600 0.388 0.000 0.920 38 E CA -0.823 55.767 56.400 0.317 0.000 0.788 38 E CB 1.925 31.792 29.700 0.279 0.000 1.279 38 E HN 0.634 nan 8.360 nan 0.000 0.438 39 N N -0.268 118.608 118.700 0.293 0.000 2.448 39 N HA -0.032 4.707 4.740 -0.000 0.000 0.274 39 N C 0.685 176.266 175.510 0.118 0.000 1.239 39 N CA -0.303 52.849 53.050 0.169 0.000 0.982 39 N CB 0.216 38.777 38.487 0.124 0.000 1.199 39 N HN 0.668 nan 8.380 nan 0.000 0.576 40 E N -1.149 119.016 120.200 -0.058 0.000 2.267 40 E HA -0.219 4.130 4.350 -0.000 0.000 0.197 40 E C 0.141 176.840 176.600 0.165 0.000 0.998 40 E CA 1.106 57.523 56.400 0.027 0.000 0.830 40 E CB -0.390 29.262 29.700 -0.081 0.000 0.751 40 E HN 0.458 nan 8.360 nan 0.000 0.491 41 N N 0.728 119.490 118.700 0.103 0.000 2.398 41 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 41 N C -0.285 175.252 175.510 0.045 0.000 1.122 41 N CA 0.462 53.555 53.050 0.071 0.000 0.866 41 N CB 0.400 38.914 38.487 0.045 0.000 0.970 41 N HN 0.259 nan 8.380 nan 0.000 0.462 42 Q N -0.436 119.401 119.800 0.062 0.000 2.504 42 Q HA -0.173 4.167 4.340 -0.000 0.000 0.274 42 Q C -1.124 174.898 176.000 0.036 0.000 1.103 42 Q CA 0.728 56.506 55.803 -0.043 0.000 0.962 42 Q CB -1.957 26.659 28.738 -0.203 0.000 1.322 42 Q HN 0.523 nan 8.270 nan 0.000 0.500 43 E N 1.176 121.426 120.200 0.083 0.000 2.175 43 E HA 0.370 4.720 4.350 -0.000 0.000 0.278 43 E C -0.246 176.429 176.600 0.126 0.000 0.969 43 E CA -0.667 55.780 56.400 0.079 0.000 0.796 43 E CB 1.541 31.276 29.700 0.058 0.000 1.104 43 E HN 0.075 nan 8.360 nan 0.000 0.395 44 K N 4.208 124.674 120.400 0.109 0.000 2.350 44 K HA 0.203 4.523 4.320 -0.000 0.000 0.279 44 K C -0.545 176.118 176.600 0.105 0.000 1.027 44 K CA -0.155 56.216 56.287 0.140 0.000 0.969 44 K CB 0.314 32.829 32.500 0.025 0.000 0.954 44 K HN 0.547 nan 8.250 nan 0.000 0.474 45 I N 3.081 123.734 120.570 0.138 0.000 2.498 45 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 45 I C 0.124 176.288 176.117 0.078 0.000 1.032 45 I CA -0.903 60.454 61.300 0.095 0.000 1.073 45 I CB 1.568 39.636 38.000 0.114 0.000 1.251 45 I HN 0.707 nan 8.210 nan 0.000 0.426 46 I N 0.488 121.083 120.570 0.042 0.000 4.147 46 I HA 0.271 4.440 4.170 -0.000 0.000 0.329 46 I C 1.016 177.143 176.117 0.016 0.000 1.424 46 I CA 0.154 61.475 61.300 0.034 0.000 1.127 46 I CB 1.011 39.021 38.000 0.016 0.000 1.128 46 I HN 0.708 nan 8.210 nan 0.000 0.417 47 T N -0.197 114.363 114.554 0.009 0.000 2.990 47 T HA 0.656 5.006 4.350 -0.000 0.000 0.249 47 T C 0.710 175.398 174.700 -0.020 0.000 1.039 47 T CA 0.718 62.816 62.100 -0.003 0.000 1.036 47 T CB -0.015 68.853 68.868 -0.001 0.000 0.994 47 T HN 0.746 nan 8.240 nan 0.000 0.489 48 G N 1.217 109.998 108.800 -0.032 0.000 2.369 48 G HA2 0.208 4.168 3.960 -0.000 0.000 0.295 48 G HA3 0.208 4.168 3.960 -0.000 0.000 0.295 48 G C -2.672 172.178 174.900 -0.083 0.000 1.298 48 G CA -0.179 44.871 45.100 -0.083 0.000 0.940 48 G HN -0.092 nan 8.290 nan 0.000 0.536 49 P HA 0.335 nan 4.420 nan 0.000 0.261 49 P C -0.018 177.051 177.300 -0.384 0.000 1.268 49 P CA 0.143 63.104 63.100 -0.232 0.000 0.833 49 P CB 0.732 32.302 31.700 -0.217 0.000 1.231 50 V N 2.702 122.323 119.914 -0.490 0.000 2.448 50 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 50 V C 0.390 176.333 176.094 -0.251 0.000 1.025 50 V CA -0.887 61.104 62.300 -0.516 0.000 0.859 50 V CB 1.808 33.117 31.823 -0.858 0.000 0.988 50 V HN -0.025 nan 8.190 nan 0.000 0.431 51 I N 1.870 122.365 120.570 -0.125 0.000 2.740 51 I HA 1.015 5.185 4.170 -0.000 0.000 0.303 51 I C -0.085 176.062 176.117 0.050 0.000 1.044 51 I CA -0.917 60.370 61.300 -0.021 0.000 1.064 51 I CB 2.258 40.254 38.000 -0.007 0.000 1.249 51 I HN 0.560 nan 8.210 nan 0.000 0.433 52 A N 3.373 126.254 122.820 0.100 0.000 2.287 52 A HA 0.791 5.111 4.320 -0.000 0.000 0.317 52 A C -0.112 177.547 177.584 0.125 0.000 1.220 52 A CA -0.332 51.800 52.037 0.158 0.000 0.835 52 A CB 0.669 19.822 19.000 0.254 0.000 1.180 52 A HN 0.880 nan 8.150 nan 0.000 0.500 53 T N 0.972 115.591 114.554 0.108 0.000 2.893 53 T HA 0.811 5.161 4.350 -0.000 0.000 0.293 53 T C -3.079 171.671 174.700 0.084 0.000 1.027 53 T CA -1.952 60.200 62.100 0.086 0.000 0.988 53 T CB 2.062 70.967 68.868 0.061 0.000 1.043 53 T HN 0.403 nan 8.240 nan 0.000 0.461 54 P HA 0.331 nan 4.420 nan 0.000 0.276 54 P C -2.046 175.309 177.300 0.093 0.000 1.244 54 P CA -1.662 61.482 63.100 0.073 0.000 0.801 54 P CB 0.704 32.441 31.700 0.061 0.000 1.006 55 P HA -0.020 nan 4.420 nan 0.000 0.219 55 P C 0.116 177.481 177.300 0.109 0.000 1.150 55 P CA 1.046 64.210 63.100 0.106 0.000 0.814 55 P CB 0.328 32.080 31.700 0.086 0.000 0.787 56 V N 0.410 120.376 119.914 0.085 0.000 2.808 56 V HA 0.367 4.487 4.120 -0.000 0.000 0.308 56 V C -0.512 175.624 176.094 0.069 0.000 1.099 56 V CA -0.662 61.686 62.300 0.080 0.000 0.920 56 V CB 2.260 34.121 31.823 0.062 0.000 1.014 56 V HN 0.144 nan 8.190 nan 0.000 0.425 57 Q N 3.260 123.104 119.800 0.073 0.000 2.462 57 Q HA 0.670 5.010 4.340 -0.000 0.000 0.285 57 Q C -1.147 174.893 176.000 0.068 0.000 1.035 57 Q CA -1.100 54.741 55.803 0.064 0.000 0.799 57 Q CB 2.800 31.577 28.738 0.065 0.000 1.452 57 Q HN 0.622 nan 8.270 nan 0.000 0.404 58 R N 1.866 122.401 120.500 0.057 0.000 2.229 58 R HA 0.485 4.825 4.340 -0.000 0.000 0.328 58 R C -1.259 175.081 176.300 0.066 0.000 1.009 58 R CA -0.404 55.731 56.100 0.059 0.000 0.864 58 R CB 0.662 30.987 30.300 0.041 0.000 1.085 58 R HN 0.700 nan 8.270 nan 0.000 0.453 59 L N 4.540 125.816 121.223 0.089 0.000 2.280 59 L HA 0.311 4.651 4.340 -0.000 0.000 0.287 59 L C 0.011 176.936 176.870 0.091 0.000 1.023 59 L CA -0.767 54.125 54.840 0.086 0.000 0.819 59 L CB 1.628 43.745 42.059 0.096 0.000 1.212 59 L HN 0.558 nan 8.230 nan 0.000 0.420 60 D N 4.423 124.862 120.400 0.066 0.000 2.357 60 D HA 0.144 4.783 4.640 -0.000 0.000 0.242 60 D C -2.239 174.103 176.300 0.070 0.000 1.153 60 D CA -0.949 53.087 54.000 0.059 0.000 0.918 60 D CB 1.007 41.831 40.800 0.040 0.000 1.181 60 D HN 0.193 nan 8.370 nan 0.000 0.435 61 P HA -0.021 nan 4.420 nan 0.000 0.259 61 P C 0.754 178.084 177.300 0.051 0.000 1.163 61 P CA 0.686 63.830 63.100 0.072 0.000 0.760 61 P CB 0.158 31.893 31.700 0.058 0.000 0.762 62 G N 1.965 110.791 108.800 0.045 0.000 2.196 62 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.268 62 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.268 62 G C 0.505 175.419 174.900 0.024 0.000 0.975 62 G CA 0.173 45.289 45.100 0.027 0.000 0.648 62 G HN 0.879 nan 8.290 nan 0.000 0.538 63 A N -0.299 122.540 122.820 0.031 0.000 2.366 63 A HA 0.642 4.962 4.320 -0.000 0.000 0.249 63 A C 0.600 178.197 177.584 0.022 0.000 1.084 63 A CA 0.227 52.280 52.037 0.028 0.000 0.794 63 A CB 0.532 19.553 19.000 0.036 0.000 1.034 63 A HN 0.290 nan 8.150 nan 0.000 0.491 64 K N 0.465 120.876 120.400 0.018 0.000 2.208 64 K HA 0.738 5.058 4.320 -0.000 0.000 0.247 64 K C -0.321 176.290 176.600 0.018 0.000 0.953 64 K CA -0.420 55.876 56.287 0.014 0.000 0.837 64 K CB 1.841 34.346 32.500 0.008 0.000 1.131 64 K HN 0.704 nan 8.250 nan 0.000 0.431 65 S N 0.430 116.141 115.700 0.018 0.000 2.815 65 S HA 0.680 5.150 4.470 -0.000 0.000 0.296 65 S C -1.841 172.769 174.600 0.016 0.000 1.224 65 S CA -0.734 57.478 58.200 0.021 0.000 0.938 65 S CB 0.980 64.200 63.200 0.033 0.000 1.285 65 S HN 0.652 nan 8.310 nan 0.000 0.549 66 M N 0.567 120.180 119.600 0.022 0.000 2.644 66 M HA 0.768 5.248 4.480 -0.000 0.000 0.273 66 M C -1.969 174.349 176.300 0.029 0.000 1.253 66 M CA -0.855 54.451 55.300 0.011 0.000 0.852 66 M CB 1.651 34.246 32.600 -0.007 0.000 1.708 66 M HN 0.287 nan 8.290 nan 0.000 0.471 67 V N 1.469 121.393 119.914 0.017 0.000 2.540 67 V HA 0.596 4.715 4.120 -0.000 0.000 0.302 67 V C -0.562 175.536 176.094 0.007 0.000 1.035 67 V CA -0.576 61.757 62.300 0.055 0.000 0.873 67 V CB 1.852 33.768 31.823 0.155 0.000 0.992 67 V HN 0.896 nan 8.190 nan 0.000 0.428 68 R N 4.692 125.215 120.500 0.037 0.000 2.312 68 R HA 0.667 5.007 4.340 -0.000 0.000 0.311 68 R C -1.396 174.940 176.300 0.060 0.000 1.004 68 R CA -0.547 55.568 56.100 0.025 0.000 0.902 68 R CB 0.895 31.214 30.300 0.030 0.000 1.073 68 R HN 0.709 nan 8.270 nan 0.000 0.457 69 L N 3.410 124.673 121.223 0.068 0.000 2.282 69 L HA 0.429 4.769 4.340 -0.000 0.000 0.288 69 L C -0.437 176.594 176.870 0.269 0.000 1.033 69 L CA -0.489 54.451 54.840 0.167 0.000 0.807 69 L CB 1.941 44.135 42.059 0.225 0.000 1.209 69 L HN 0.719 nan 8.230 nan 0.000 0.423 70 S N 0.316 116.119 115.700 0.172 0.000 2.599 70 S HA 0.656 5.126 4.470 -0.000 0.000 0.294 70 S C -0.310 174.275 174.600 -0.026 0.000 1.094 70 S CA -0.720 57.566 58.200 0.143 0.000 0.931 70 S CB 2.296 65.540 63.200 0.074 0.000 1.093 70 S HN 0.672 nan 8.310 nan 0.000 0.488 71 T N -0.296 114.233 114.554 -0.041 0.000 2.902 71 T HA 0.676 5.026 4.350 -0.000 0.000 0.283 71 T C 0.364 175.005 174.700 -0.098 0.000 1.009 71 T CA -0.733 61.257 62.100 -0.182 0.000 1.051 71 T CB 1.028 69.766 68.868 -0.216 0.000 0.999 71 T HN 0.640 nan 8.240 nan 0.000 0.474 72 T N -0.373 114.108 114.554 -0.122 0.000 2.810 72 T HA 0.455 4.805 4.350 -0.000 0.000 0.277 72 T C -1.552 173.108 174.700 -0.068 0.000 0.973 72 T CA -1.730 60.325 62.100 -0.074 0.000 0.949 72 T CB 0.419 69.243 68.868 -0.074 0.000 1.075 72 T HN 0.424 nan 8.240 nan 0.000 0.537 73 P HA 0.054 nan 4.420 nan 0.000 0.223 73 P C 0.510 177.789 177.300 -0.036 0.000 1.151 73 P CA 0.753 63.836 63.100 -0.029 0.000 0.787 73 P CB -0.095 31.596 31.700 -0.014 0.000 0.788 74 D N -0.371 120.000 120.400 -0.049 0.000 2.350 74 D HA -0.094 4.546 4.640 -0.000 0.000 0.216 74 D C 1.689 177.947 176.300 -0.069 0.000 0.968 74 D CA 0.359 54.331 54.000 -0.048 0.000 0.894 74 D CB -0.807 39.967 40.800 -0.044 0.000 0.909 74 D HN 0.110 nan 8.370 nan 0.000 0.520 75 I N 0.790 121.290 120.570 -0.116 0.000 2.423 75 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 75 I C 1.918 177.991 176.117 -0.074 0.000 1.151 75 I CA 1.003 62.196 61.300 -0.179 0.000 1.421 75 I CB -0.244 37.593 38.000 -0.272 0.000 1.079 75 I HN -0.043 nan 8.210 nan 0.000 0.431 76 S N -0.613 115.072 115.700 -0.027 0.000 2.515 76 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 76 S C 1.761 176.369 174.600 0.015 0.000 0.987 76 S CA 0.345 58.553 58.200 0.013 0.000 0.936 76 S CB -0.534 62.674 63.200 0.014 0.000 0.766 76 S HN 0.498 nan 8.310 nan 0.000 0.528 77 K N 0.672 121.073 120.400 0.002 0.000 2.366 77 K HA 0.230 4.550 4.320 -0.000 0.000 0.198 77 K C 0.425 177.038 176.600 0.022 0.000 1.044 77 K CA 0.089 56.382 56.287 0.010 0.000 0.973 77 K CB -0.316 32.186 32.500 0.004 0.000 0.767 77 K HN 0.406 nan 8.250 nan 0.000 0.475 78 L N 2.498 123.740 121.223 0.031 0.000 2.476 78 L HA 0.089 4.429 4.340 -0.000 0.000 0.264 78 L C -2.072 174.839 176.870 0.068 0.000 1.224 78 L CA -2.104 52.773 54.840 0.061 0.000 0.821 78 L CB -0.289 41.830 42.059 0.100 0.000 1.101 78 L HN -0.118 nan 8.230 nan 0.000 0.488 79 P HA -0.012 nan 4.420 nan 0.000 0.266 79 P C -0.506 176.829 177.300 0.058 0.000 1.195 79 P CA -0.068 63.055 63.100 0.038 0.000 0.768 79 P CB 0.449 32.157 31.700 0.014 0.000 0.838 80 Q N 1.407 121.225 119.800 0.029 0.000 2.282 80 Q HA 0.017 4.357 4.340 -0.000 0.000 0.206 80 Q C 0.279 176.261 176.000 -0.029 0.000 0.878 80 Q CA 0.600 56.418 55.803 0.024 0.000 0.944 80 Q CB 0.138 28.890 28.738 0.023 0.000 1.100 80 Q HN 0.592 nan 8.270 nan 0.000 0.509 81 D N -0.135 120.232 120.400 -0.055 0.000 2.402 81 D HA 0.063 4.703 4.640 -0.000 0.000 0.216 81 D C 0.209 176.403 176.300 -0.176 0.000 1.128 81 D CA -0.190 53.746 54.000 -0.107 0.000 0.833 81 D CB 0.311 41.059 40.800 -0.087 0.000 0.971 81 D HN 0.129 nan 8.370 nan 0.000 0.503 82 R N -1.397 119.008 120.500 -0.158 0.000 2.692 82 R HA 0.488 4.828 4.340 -0.000 0.000 0.269 82 R C -0.992 175.244 176.300 -0.106 0.000 1.030 82 R CA -0.921 55.049 56.100 -0.217 0.000 0.882 82 R CB 1.119 31.308 30.300 -0.186 0.000 1.250 82 R HN -0.212 nan 8.270 nan 0.000 0.465 83 E N 0.810 120.958 120.200 -0.087 0.000 2.392 83 E HA 0.285 4.635 4.350 -0.000 0.000 0.259 83 E C -0.587 176.195 176.600 0.303 0.000 1.108 83 E CA -0.222 56.265 56.400 0.146 0.000 0.916 83 E CB 1.349 31.248 29.700 0.332 0.000 0.989 83 E HN 0.402 nan 8.360 nan 0.000 0.432 84 S N 1.075 116.998 115.700 0.373 0.000 2.536 84 S HA 0.412 4.882 4.470 -0.000 0.000 0.298 84 S C -1.196 173.429 174.600 0.041 0.000 1.083 84 S CA -0.731 57.597 58.200 0.213 0.000 0.995 84 S CB 1.146 64.423 63.200 0.128 0.000 1.058 84 S HN 0.292 nan 8.310 nan 0.000 0.488 85 L N 3.268 124.309 121.223 -0.303 0.000 2.282 85 L HA 0.711 5.050 4.340 -0.000 0.000 0.288 85 L C -1.677 174.675 176.870 -0.864 0.000 1.033 85 L CA 0.024 54.498 54.840 -0.609 0.000 0.807 85 L CB 0.001 41.644 42.059 -0.694 0.000 1.209 85 L HN 0.561 nan 8.230 nan 0.000 0.423 86 F N 3.585 123.307 119.950 -0.381 0.000 2.611 86 F HA 0.560 5.087 4.527 -0.000 0.000 0.324 86 F C -0.922 174.607 175.800 -0.451 0.000 1.061 86 F CA -0.495 57.352 58.000 -0.256 0.000 0.954 86 F CB 1.595 40.532 39.000 -0.105 0.000 1.301 86 F HN 0.242 nan 8.300 nan 0.000 0.482 87 Y N 0.723 121.086 120.300 0.105 0.000 2.393 87 Y HA 0.431 4.981 4.550 -0.000 0.000 0.341 87 Y C -0.765 175.153 175.900 0.029 0.000 0.988 87 Y CA -1.019 57.084 58.100 0.006 0.000 1.078 87 Y CB 1.677 40.109 38.460 -0.047 0.000 1.203 87 Y HN 0.421 nan 8.280 nan 0.000 0.453 88 F N 3.822 123.778 119.950 0.010 0.000 2.415 88 F HA 0.527 5.054 4.527 -0.000 0.000 0.348 88 F C -0.970 174.694 175.800 -0.226 0.000 1.119 88 F CA -0.725 57.218 58.000 -0.096 0.000 1.069 88 F CB 0.454 39.413 39.000 -0.069 0.000 1.124 88 F HN 0.502 nan 8.300 nan 0.000 0.472 89 N N 5.220 123.138 118.700 -1.303 0.000 2.370 89 N HA 0.676 5.416 4.740 -0.000 0.000 0.303 89 N C -1.962 172.627 175.510 -1.535 0.000 1.103 89 N CA -0.685 51.521 53.050 -1.407 0.000 0.848 89 N CB 2.082 39.313 38.487 -2.094 0.000 1.235 89 N HN 0.604 nan 8.380 nan 0.000 0.496 90 L N 0.827 121.496 121.223 -0.923 0.000 2.438 90 L HA 0.546 4.886 4.340 -0.000 0.000 0.270 90 L C -1.164 175.568 176.870 -0.231 0.000 0.972 90 L CA -0.516 54.035 54.840 -0.482 0.000 0.831 90 L CB 1.523 43.466 42.059 -0.193 0.000 1.273 90 L HN 0.585 nan 8.230 nan 0.000 0.405 91 R N 3.476 123.964 120.500 -0.020 0.000 2.513 91 R HA 0.548 4.888 4.340 -0.000 0.000 0.301 91 R C -1.190 175.184 176.300 0.124 0.000 0.968 91 R CA -0.510 55.667 56.100 0.129 0.000 0.872 91 R CB 1.440 31.946 30.300 0.342 0.000 1.177 91 R HN 0.766 nan 8.270 nan 0.000 0.444 92 E N 5.722 125.994 120.200 0.120 0.000 2.197 92 E HA 0.310 4.659 4.350 -0.000 0.000 0.281 92 E C -0.825 175.914 176.600 0.232 0.000 0.995 92 E CA -0.698 55.810 56.400 0.180 0.000 0.808 92 E CB 1.435 31.210 29.700 0.125 0.000 1.093 92 E HN 0.483 nan 8.360 nan 0.000 0.394 93 I N 4.614 125.324 120.570 0.234 0.000 2.354 93 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 93 I C -2.180 173.932 176.117 -0.008 0.000 1.007 93 I CA -2.705 58.667 61.300 0.120 0.000 1.167 93 I CB 1.499 39.538 38.000 0.066 0.000 1.320 93 I HN 0.437 nan 8.210 nan 0.000 0.458 94 P HA 0.275 nan 4.420 nan 0.000 0.274 94 P C -2.382 174.717 177.300 -0.336 0.000 1.231 94 P CA -1.061 61.720 63.100 -0.532 0.000 0.790 94 P CB -0.398 31.160 31.700 -0.236 0.000 0.951 106 A N 5.442 128.306 122.820 0.073 0.000 2.313 106 A HA 0.779 5.099 4.320 -0.000 0.000 0.261 106 A C -0.650 176.984 177.584 0.084 0.000 1.090 106 A CA -0.201 51.897 52.037 0.100 0.000 0.807 106 A CB 0.624 19.681 19.000 0.095 0.000 1.055 106 A HN 0.578 nan 8.150 nan 0.000 0.492 107 L N -0.033 121.241 121.223 0.086 0.000 2.346 107 L HA 0.441 4.780 4.340 -0.000 0.000 0.276 107 L C -1.025 175.876 176.870 0.051 0.000 1.006 107 L CA -0.509 54.364 54.840 0.054 0.000 0.817 107 L CB 1.765 43.841 42.059 0.029 0.000 1.272 107 L HN 0.664 nan 8.230 nan 0.000 0.421 108 C N 1.273 120.595 119.300 0.036 0.000 2.396 108 C HA 0.636 5.096 4.460 -0.000 0.000 0.321 108 C C 0.290 175.264 174.990 -0.027 0.000 1.233 108 C CA -0.403 58.627 59.018 0.019 0.000 1.440 108 C CB 1.816 29.599 27.740 0.072 0.000 2.110 108 C HN 0.745 nan 8.230 nan 0.000 0.473 109 T N 3.012 117.519 114.554 -0.078 0.000 2.856 109 T HA 0.501 4.851 4.350 -0.000 0.000 0.283 109 T C -0.706 173.912 174.700 -0.137 0.000 1.008 109 T CA -0.591 61.468 62.100 -0.068 0.000 0.997 109 T CB 1.310 70.158 68.868 -0.033 0.000 0.992 109 T HN 0.649 nan 8.240 nan 0.000 0.454 110 K N 3.551 123.907 120.400 -0.073 0.000 2.545 110 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 110 K C -0.869 175.771 176.600 0.067 0.000 0.948 110 K CA -0.728 55.523 56.287 -0.060 0.000 0.827 110 K CB 0.875 33.328 32.500 -0.077 0.000 1.128 110 K HN 0.730 nan 8.250 nan 0.000 0.429 111 I N -0.379 120.270 120.570 0.132 0.000 2.910 111 I HA 0.529 4.699 4.170 -0.000 0.000 0.310 111 I C -0.794 175.384 176.117 0.102 0.000 1.043 111 I CA -1.196 60.184 61.300 0.133 0.000 1.053 111 I CB 1.777 39.849 38.000 0.120 0.000 1.242 111 I HN 0.317 nan 8.210 nan 0.000 0.452 112 K N 2.526 122.894 120.400 -0.054 0.000 2.234 112 K HA 0.464 4.784 4.320 -0.000 0.000 0.282 112 K C -1.106 175.232 176.600 -0.437 0.000 1.039 112 K CA -0.539 55.481 56.287 -0.445 0.000 0.928 112 K CB 1.449 33.580 32.500 -0.615 0.000 1.039 112 K HN 0.422 nan 8.250 nan 0.000 0.470 113 L N 5.263 126.200 121.223 -0.477 0.000 2.324 113 L HA 0.388 4.728 4.340 -0.000 0.000 0.274 113 L C -1.543 175.184 176.870 -0.239 0.000 1.012 113 L CA -0.235 54.491 54.840 -0.191 0.000 0.859 113 L CB 0.157 42.249 42.059 0.055 0.000 1.224 113 L HN 0.407 nan 8.230 nan 0.000 0.429 114 F N 4.689 124.677 119.950 0.063 0.000 2.420 114 F HA 0.274 4.801 4.527 -0.000 0.000 0.352 114 F C -0.312 175.627 175.800 0.230 0.000 1.108 114 F CA -0.210 57.836 58.000 0.076 0.000 1.162 114 F CB 0.656 39.685 39.000 0.049 0.000 1.118 114 F HN 0.407 nan 8.300 nan 0.000 0.510 115 Y N 4.959 125.466 120.300 0.346 0.000 2.385 115 Y HA 0.399 4.949 4.550 -0.000 0.000 0.341 115 Y C -0.185 175.868 175.900 0.255 0.000 0.965 115 Y CA -1.167 57.111 58.100 0.296 0.000 1.180 115 Y CB 0.488 39.129 38.460 0.303 0.000 1.139 115 Y HN 0.574 nan 8.280 nan 0.000 0.502 116 R N 9.022 129.254 120.500 -0.447 0.000 2.247 116 R HA 0.442 4.782 4.340 -0.000 0.000 0.329 116 R C -2.825 173.175 176.300 -0.501 0.000 1.014 116 R CA -2.178 53.734 56.100 -0.313 0.000 0.907 116 R CB 0.686 30.951 30.300 -0.058 0.000 1.146 116 R HN 0.421 nan 8.270 nan 0.000 0.499 117 P HA -0.053 nan 4.420 nan 0.000 0.268 117 P C 0.145 177.381 177.300 -0.107 0.000 1.208 117 P CA 0.278 63.253 63.100 -0.208 0.000 0.777 117 P CB 0.797 32.480 31.700 -0.030 0.000 0.875 118 A N 2.723 125.526 122.820 -0.028 0.000 1.978 118 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 118 A C 2.173 179.752 177.584 -0.009 0.000 1.170 118 A CA 2.096 54.131 52.037 -0.002 0.000 0.636 118 A CB -1.524 17.494 19.000 0.030 0.000 0.810 118 A HN 0.573 nan 8.150 nan 0.000 0.448 119 A N 0.196 123.007 122.820 -0.015 0.000 2.070 119 A HA 0.045 4.365 4.320 -0.000 0.000 0.220 119 A C 1.699 179.259 177.584 -0.039 0.000 1.159 119 A CA 1.307 53.331 52.037 -0.022 0.000 0.656 119 A CB -0.657 18.329 19.000 -0.023 0.000 0.800 119 A HN 1.059 nan 8.150 nan 0.000 0.453 120 I N -3.665 116.869 120.570 -0.061 0.000 3.762 120 I HA 0.322 4.492 4.170 -0.000 0.000 0.333 120 I C 0.273 176.400 176.117 0.016 0.000 1.566 120 I CA -0.607 60.652 61.300 -0.068 0.000 1.129 120 I CB -0.062 37.797 38.000 -0.236 0.000 1.218 120 I HN 0.002 nan 8.210 nan 0.000 0.456 121 K N 2.934 123.337 120.400 0.004 0.000 2.489 121 K HA 0.132 4.452 4.320 -0.000 0.000 0.278 121 K C 0.155 176.770 176.600 0.026 0.000 1.000 121 K CA 0.445 56.740 56.287 0.014 0.000 1.012 121 K CB 0.612 33.118 32.500 0.010 0.000 0.903 121 K HN 0.495 nan 8.250 nan 0.000 0.485 122 T N 0.176 114.738 114.554 0.014 0.000 2.945 122 T HA 0.544 4.894 4.350 -0.000 0.000 0.286 122 T C 0.114 174.859 174.700 0.076 0.000 1.025 122 T CA -1.096 61.027 62.100 0.038 0.000 1.039 122 T CB 1.354 70.227 68.868 0.009 0.000 1.068 122 T HN 0.699 nan 8.240 nan 0.000 0.497 123 R N 1.624 122.181 120.500 0.094 0.000 2.490 123 R HA 0.506 4.846 4.340 -0.000 0.000 0.280 123 R C -1.516 174.865 176.300 0.134 0.000 1.077 123 R CA -1.578 54.578 56.100 0.092 0.000 1.065 123 R CB -1.488 28.855 30.300 0.072 0.000 1.003 123 R HN 0.769 nan 8.270 nan 0.000 0.470 124 P HA -0.195 nan 4.420 nan 0.000 0.217 124 P C 0.107 177.500 177.300 0.155 0.000 1.148 124 P CA 1.371 64.592 63.100 0.203 0.000 0.828 124 P CB 0.237 32.009 31.700 0.120 0.000 0.783 125 N N -0.453 118.288 118.700 0.068 0.000 2.251 125 N HA 0.013 4.753 4.740 -0.000 0.000 0.217 125 N C 0.050 175.583 175.510 0.039 0.000 1.124 125 N CA -0.157 52.907 53.050 0.024 0.000 0.843 125 N CB 0.377 38.853 38.487 -0.018 0.000 1.024 125 N HN 0.173 nan 8.380 nan 0.000 0.501 126 E N 0.999 121.253 120.200 0.090 0.000 2.259 126 E HA 0.172 4.522 4.350 -0.000 0.000 0.281 126 E C -0.979 175.649 176.600 0.046 0.000 1.037 126 E CA -0.279 56.186 56.400 0.109 0.000 0.854 126 E CB 1.099 30.914 29.700 0.193 0.000 1.051 126 E HN -0.089 nan 8.360 nan 0.000 0.409 127 V N 6.179 126.080 119.914 -0.021 0.000 2.495 127 V HA 0.242 4.362 4.120 -0.000 0.000 0.298 127 V C -0.210 175.830 176.094 -0.090 0.000 1.031 127 V CA -0.468 61.693 62.300 -0.231 0.000 0.871 127 V CB 1.068 32.791 31.823 -0.167 0.000 0.988 127 V HN 0.940 nan 8.190 nan 0.000 0.432 128 W N 1.943 123.151 121.300 -0.155 0.000 2.661 128 W HA 0.321 4.981 4.660 -0.000 0.000 0.288 128 W C 1.133 177.555 176.519 -0.163 0.000 1.014 128 W CA -0.312 56.960 57.345 -0.122 0.000 1.396 128 W CB -0.103 29.305 29.460 -0.087 0.000 0.963 128 W HN 0.442 nan 8.180 nan 0.000 0.584 129 Q N 1.971 121.383 119.800 -0.646 0.000 2.437 129 Q HA -0.125 4.215 4.340 -0.000 0.000 0.210 129 Q C 1.349 177.115 176.000 -0.389 0.000 0.972 129 Q CA 1.758 57.181 55.803 -0.634 0.000 0.903 129 Q CB -0.478 27.353 28.738 -1.511 0.000 0.967 129 Q HN 0.448 nan 8.270 nan 0.000 0.486 130 D N -0.656 119.579 120.400 -0.275 0.000 2.336 130 D HA -0.120 4.520 4.640 -0.000 0.000 0.229 130 D C 0.715 176.947 176.300 -0.113 0.000 1.061 130 D CA 0.316 54.200 54.000 -0.192 0.000 0.875 130 D CB 0.016 40.712 40.800 -0.172 0.000 0.904 130 D HN 0.288 nan 8.370 nan 0.000 0.525 131 Q N -0.122 119.656 119.800 -0.038 0.000 2.282 131 Q HA 0.262 4.602 4.340 -0.000 0.000 0.206 131 Q C 0.450 176.485 176.000 0.058 0.000 0.878 131 Q CA -0.257 55.558 55.803 0.020 0.000 0.944 131 Q CB 0.841 29.616 28.738 0.062 0.000 1.100 131 Q HN 0.314 nan 8.270 nan 0.000 0.509 132 L N 1.353 122.623 121.223 0.077 0.000 2.483 132 L HA 0.106 4.446 4.340 -0.000 0.000 0.276 132 L C -0.018 176.990 176.870 0.230 0.000 1.213 132 L CA 0.152 55.076 54.840 0.140 0.000 0.843 132 L CB 0.364 42.518 42.059 0.159 0.000 1.107 132 L HN 0.090 nan 8.230 nan 0.000 0.487 133 I N 3.889 124.546 120.570 0.145 0.000 2.436 133 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 133 I C -0.224 175.908 176.117 0.025 0.000 1.010 133 I CA -0.360 61.018 61.300 0.130 0.000 1.098 133 I CB 1.839 39.892 38.000 0.087 0.000 1.266 133 I HN 0.425 nan 8.210 nan 0.000 0.434 134 L N 6.292 127.485 121.223 -0.050 0.000 2.313 134 L HA 0.476 4.815 4.340 -0.000 0.000 0.283 134 L C -0.179 176.728 176.870 0.061 0.000 1.013 134 L CA -0.550 54.199 54.840 -0.151 0.000 0.816 134 L CB 1.383 43.086 42.059 -0.594 0.000 1.236 134 L HN 0.512 nan 8.230 nan 0.000 0.419 135 N N 3.316 122.101 118.700 0.142 0.000 2.392 135 N HA 0.261 5.001 4.740 -0.000 0.000 0.283 135 N C -0.787 174.826 175.510 0.172 0.000 1.003 135 N CA -0.715 52.417 53.050 0.138 0.000 0.892 135 N CB 2.286 40.820 38.487 0.078 0.000 1.193 135 N HN 0.437 nan 8.380 nan 0.000 0.487 136 K N 1.362 121.828 120.400 0.110 0.000 2.363 136 K HA 0.178 4.497 4.320 -0.000 0.000 0.289 136 K C 0.293 176.839 176.600 -0.090 0.000 1.063 136 K CA -0.232 56.007 56.287 -0.080 0.000 0.967 136 K CB 0.406 32.864 32.500 -0.071 0.000 0.987 136 K HN 0.362 nan 8.250 nan 0.000 0.473 137 V N -0.659 119.172 119.914 -0.140 0.000 3.103 137 V HA 0.407 4.527 4.120 -0.000 0.000 0.318 137 V C 0.184 176.202 176.094 -0.127 0.000 1.114 137 V CA -1.201 61.046 62.300 -0.088 0.000 1.020 137 V CB 1.909 33.706 31.823 -0.043 0.000 1.085 137 V HN 0.588 nan 8.190 nan 0.000 0.446 138 S N 1.202 116.851 115.700 -0.085 0.000 2.515 138 S HA 0.447 4.916 4.470 -0.000 0.000 0.285 138 S C 1.322 175.868 174.600 -0.089 0.000 1.265 138 S CA 1.102 59.252 58.200 -0.084 0.000 1.079 138 S CB -0.523 62.644 63.200 -0.055 0.000 0.877 138 S HN 2.625 nan 8.310 nan 0.000 0.493 139 G N 2.874 111.607 108.800 -0.112 0.000 2.176 139 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.253 139 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.253 139 G C 0.701 175.527 174.900 -0.123 0.000 0.979 139 G CA 0.132 45.174 45.100 -0.098 0.000 0.641 139 G HN 1.606 nan 8.290 nan 0.000 0.530 140 G N -1.479 107.191 108.800 -0.217 0.000 2.534 140 G HA2 0.516 4.476 3.960 -0.000 0.000 0.142 140 G HA3 0.516 4.476 3.960 -0.000 0.000 0.142 140 G C -1.355 173.265 174.900 -0.466 0.000 1.178 140 G CA -0.022 44.913 45.100 -0.276 0.000 1.037 140 G HN 0.899 nan 8.290 nan 0.000 0.474 141 Y N 0.126 120.435 120.300 0.015 0.000 2.457 141 Y HA 0.719 5.269 4.550 -0.000 0.000 0.343 141 Y C 0.333 176.239 175.900 0.010 0.000 0.994 141 Y CA -0.747 57.354 58.100 0.002 0.000 1.031 141 Y CB 2.382 40.835 38.460 -0.013 0.000 1.246 141 Y HN 0.518 nan 8.280 nan 0.000 0.449 142 R N 4.158 124.755 120.500 0.163 0.000 2.204 142 R HA 0.543 4.883 4.340 -0.000 0.000 0.341 142 R C -1.389 174.968 176.300 0.096 0.000 1.035 142 R CA -0.229 55.932 56.100 0.100 0.000 0.887 142 R CB 0.132 30.470 30.300 0.063 0.000 1.114 142 R HN 0.702 nan 8.270 nan 0.000 0.473 143 I N 3.846 124.466 120.570 0.083 0.000 2.353 143 I HA 0.200 4.370 4.170 -0.000 0.000 0.293 143 I C 0.029 176.173 176.117 0.046 0.000 0.992 143 I CA -0.374 60.954 61.300 0.045 0.000 1.268 143 I CB 1.703 39.727 38.000 0.039 0.000 1.387 143 I HN 0.468 nan 8.210 nan 0.000 0.478 144 E N 4.609 124.833 120.200 0.040 0.000 2.179 144 E HA 0.246 4.596 4.350 -0.000 0.000 0.275 144 E C -0.743 175.882 176.600 0.043 0.000 0.945 144 E CA -0.732 55.691 56.400 0.039 0.000 0.792 144 E CB 1.715 31.438 29.700 0.037 0.000 1.125 144 E HN 0.366 nan 8.360 nan 0.000 0.397 145 N N 3.741 122.461 118.700 0.033 0.000 2.816 145 N HA 0.216 4.956 4.740 -0.000 0.000 0.236 145 N C -2.281 173.238 175.510 0.015 0.000 1.076 145 N CA -2.386 50.686 53.050 0.037 0.000 0.902 145 N CB 0.942 39.450 38.487 0.035 0.000 1.149 145 N HN 0.145 nan 8.380 nan 0.000 0.506 146 P HA 0.019 nan 4.420 nan 0.000 0.242 146 P C 0.108 177.402 177.300 -0.010 0.000 1.197 146 P CA 0.471 63.573 63.100 0.004 0.000 0.765 146 P CB -0.161 31.549 31.700 0.016 0.000 0.936 147 T N -3.682 110.876 114.554 0.007 0.000 2.912 147 T HA 0.397 4.747 4.350 -0.000 0.000 0.280 147 T C -2.102 172.487 174.700 -0.185 0.000 0.989 147 T CA -2.191 59.895 62.100 -0.023 0.000 0.995 147 T CB 1.224 70.189 68.868 0.162 0.000 1.077 147 T HN -0.211 nan 8.240 nan 0.000 0.531 148 P HA 0.195 nan 4.420 nan 0.000 0.253 148 P C -0.848 175.974 177.300 -0.797 0.000 1.260 148 P CA 0.085 62.806 63.100 -0.632 0.000 0.800 148 P CB -0.426 30.809 31.700 -0.774 0.000 1.162 149 Y N -1.477 118.628 120.300 -0.324 0.000 2.487 149 Y HA 0.414 4.964 4.550 -0.000 0.000 0.337 149 Y C 0.769 176.568 175.900 -0.169 0.000 1.076 149 Y CA -1.453 56.474 58.100 -0.288 0.000 1.115 149 Y CB 0.484 38.617 38.460 -0.545 0.000 1.235 149 Y HN -0.233 nan 8.280 nan 0.000 0.468 150 Y N 0.759 121.102 120.300 0.071 0.000 2.511 150 Y HA 0.360 4.910 4.550 -0.000 0.000 0.332 150 Y C -0.051 175.891 175.900 0.071 0.000 1.177 150 Y CA -0.096 58.040 58.100 0.061 0.000 1.422 150 Y CB 0.484 38.978 38.460 0.058 0.000 1.271 150 Y HN 0.208 nan 8.280 nan 0.000 0.550 151 V N 3.146 123.198 119.914 0.229 0.000 2.531 151 V HA 0.319 4.439 4.120 -0.000 0.000 0.301 151 V C -0.457 175.745 176.094 0.179 0.000 1.034 151 V CA -0.898 61.509 62.300 0.177 0.000 0.865 151 V CB 2.102 34.003 31.823 0.130 0.000 0.995 151 V HN 0.770 nan 8.190 nan 0.000 0.424 152 T N 4.523 119.180 114.554 0.172 0.000 2.770 152 T HA 0.472 4.822 4.350 -0.000 0.000 0.297 152 T C -0.217 174.606 174.700 0.205 0.000 0.997 152 T CA -0.290 61.930 62.100 0.199 0.000 0.949 152 T CB 1.233 70.218 68.868 0.195 0.000 0.941 152 T HN 0.330 nan 8.240 nan 0.000 0.457 153 V N 5.685 125.725 119.914 0.209 0.000 2.465 153 V HA 0.342 4.461 4.120 -0.000 0.000 0.279 153 V C 1.217 177.445 176.094 0.224 0.000 1.045 153 V CA -0.378 62.031 62.300 0.181 0.000 0.938 153 V CB 0.930 32.843 31.823 0.151 0.000 0.986 153 V HN 0.926 nan 8.190 nan 0.000 0.467 154 I N 1.305 121.950 120.570 0.124 0.000 4.227 154 I HA 0.699 4.869 4.170 -0.000 0.000 0.334 154 I C 0.713 176.872 176.117 0.070 0.000 1.341 154 I CA 0.079 61.480 61.300 0.170 0.000 1.123 154 I CB 0.758 38.821 38.000 0.106 0.000 1.097 154 I HN 0.618 nan 8.210 nan 0.000 0.399 155 G N 1.628 110.275 108.800 -0.254 0.000 2.673 155 G HA2 0.631 4.591 3.960 -0.000 0.000 0.292 155 G HA3 0.631 4.591 3.960 -0.000 0.000 0.292 155 G C -2.326 172.161 174.900 -0.687 0.000 1.450 155 G CA -0.520 44.317 45.100 -0.439 0.000 0.837 155 G HN 0.052 nan 8.290 nan 0.000 0.505 156 L N 0.456 121.284 121.223 -0.658 0.000 2.526 156 L HA 0.908 5.247 4.340 -0.000 0.000 0.263 156 L C 0.085 176.813 176.870 -0.236 0.000 0.943 156 L CA 0.556 55.140 54.840 -0.427 0.000 0.859 156 L CB 1.987 43.739 42.059 -0.513 0.000 1.313 156 L HN 1.439 nan 8.230 nan 0.000 0.406 157 G N 1.431 110.023 108.800 -0.347 0.000 2.554 157 G HA2 0.460 4.420 3.960 -0.000 0.000 0.306 157 G HA3 0.460 4.420 3.960 -0.000 0.000 0.306 157 G C -0.138 174.177 174.900 -0.975 0.000 1.320 157 G CA -0.094 44.615 45.100 -0.653 0.000 0.800 157 G HN 0.851 nan 8.290 nan 0.000 0.481 158 G N -0.794 107.470 108.800 -0.894 0.000 3.088 158 G HA2 0.445 4.405 3.960 -0.000 0.000 0.217 158 G HA3 0.445 4.405 3.960 -0.000 0.000 0.217 158 G C 0.656 175.487 174.900 -0.115 0.000 1.159 158 G CA 1.354 46.239 45.100 -0.358 0.000 0.760 158 G HN 1.535 nan 8.290 nan 0.000 0.550 159 S N -1.789 113.695 115.700 -0.360 0.000 2.651 159 S HA 0.419 4.888 4.470 -0.000 0.000 0.279 159 S C 0.539 174.557 174.600 -0.971 0.000 1.148 159 S CA -0.351 57.388 58.200 -0.769 0.000 0.837 159 S CB 2.102 65.065 63.200 -0.395 0.000 1.138 159 S HN 0.004 nan 8.310 nan 0.000 0.478 160 E N 0.712 120.232 120.200 -1.133 0.000 2.077 160 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 160 E C 2.311 178.734 176.600 -0.294 0.000 0.989 160 E CA 1.722 57.778 56.400 -0.573 0.000 0.800 160 E CB -0.522 28.973 29.700 -0.341 0.000 0.746 160 E HN 0.758 nan 8.360 nan 0.000 0.452 161 K N 1.197 121.438 120.400 -0.265 0.000 2.032 161 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 161 K C 1.850 178.368 176.600 -0.137 0.000 1.048 161 K CA 1.866 58.056 56.287 -0.162 0.000 0.927 161 K CB -1.097 31.320 32.500 -0.139 0.000 0.712 161 K HN 0.362 nan 8.250 nan 0.000 0.441 162 Q N -0.660 119.042 119.800 -0.164 0.000 2.167 162 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 162 Q C 2.346 178.280 176.000 -0.111 0.000 0.970 162 Q CA 1.278 57.010 55.803 -0.119 0.000 0.855 162 Q CB -0.301 28.360 28.738 -0.127 0.000 0.911 162 Q HN 0.576 nan 8.270 nan 0.000 0.438 163 A N 1.506 124.242 122.820 -0.140 0.000 1.902 163 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 163 A C 1.787 179.321 177.584 -0.084 0.000 1.181 163 A CA 1.780 53.750 52.037 -0.112 0.000 0.623 163 A CB -0.471 18.493 19.000 -0.061 0.000 0.818 163 A HN 0.707 nan 8.150 nan 0.000 0.443 164 E N -1.043 119.111 120.200 -0.077 0.000 2.102 164 E HA 0.053 4.403 4.350 -0.000 0.000 0.190 164 E C 2.012 178.592 176.600 -0.033 0.000 0.971 164 E CA 0.872 57.238 56.400 -0.056 0.000 0.821 164 E CB -0.438 29.224 29.700 -0.063 0.000 0.777 164 E HN 0.581 nan 8.360 nan 0.000 0.460 165 E N 2.545 122.723 120.200 -0.037 0.000 2.076 165 E HA 0.083 4.433 4.350 -0.000 0.000 0.190 165 E C 1.446 178.050 176.600 0.007 0.000 0.979 165 E CA 0.707 57.097 56.400 -0.017 0.000 0.807 165 E CB -1.011 28.673 29.700 -0.026 0.000 0.761 165 E HN 0.340 nan 8.360 nan 0.000 0.454 166 G N 0.811 109.616 108.800 0.008 0.000 2.391 166 G HA2 0.240 4.200 3.960 -0.000 0.000 0.234 166 G HA3 0.240 4.200 3.960 -0.000 0.000 0.234 166 G C -0.164 174.791 174.900 0.090 0.000 1.284 166 G CA -0.199 44.929 45.100 0.048 0.000 0.873 166 G HN 0.362 nan 8.290 nan 0.000 0.549 167 E N 0.434 120.698 120.200 0.107 0.000 2.194 167 E HA 0.280 4.630 4.350 -0.000 0.000 0.284 167 E C -1.135 175.588 176.600 0.205 0.000 1.035 167 E CA -0.063 56.412 56.400 0.124 0.000 0.836 167 E CB 1.414 31.161 29.700 0.079 0.000 1.070 167 E HN 0.325 nan 8.360 nan 0.000 0.401 168 F N 1.867 121.842 119.950 0.042 0.000 2.563 168 F HA 0.233 4.760 4.527 -0.000 0.000 0.316 168 F C -0.193 175.639 175.800 0.053 0.000 1.076 168 F CA -1.054 56.978 58.000 0.053 0.000 0.921 168 F CB 1.680 40.714 39.000 0.056 0.000 1.209 168 F HN 0.218 nan 8.300 nan 0.000 0.462 169 E N 2.736 122.591 120.200 -0.575 0.000 2.217 169 E HA 0.191 4.540 4.350 -0.000 0.000 0.279 169 E C -0.584 175.827 176.600 -0.316 0.000 1.068 169 E CA 0.008 56.186 56.400 -0.371 0.000 0.882 169 E CB 0.635 30.116 29.700 -0.365 0.000 1.039 169 E HN 0.583 nan 8.360 nan 0.000 0.418 170 T N 3.306 117.872 114.554 0.020 0.000 2.871 170 T HA 0.090 4.440 4.350 -0.000 0.000 0.296 170 T C -0.527 174.258 174.700 0.141 0.000 0.998 170 T CA -0.054 62.151 62.100 0.175 0.000 1.162 170 T CB 0.443 69.405 68.868 0.157 0.000 0.947 170 T HN 0.254 nan 8.240 nan 0.000 0.536 171 V N 6.137 126.199 119.914 0.246 0.000 2.540 171 V HA 0.607 4.727 4.120 -0.000 0.000 0.302 171 V C -0.498 175.727 176.094 0.218 0.000 1.035 171 V CA -1.089 61.332 62.300 0.201 0.000 0.873 171 V CB 1.799 33.744 31.823 0.202 0.000 0.992 171 V HN 0.942 nan 8.190 nan 0.000 0.428 172 M N 7.063 126.786 119.600 0.204 0.000 2.088 172 M HA 0.557 5.037 4.480 -0.000 0.000 0.346 172 M C -1.578 174.862 176.300 0.233 0.000 1.111 172 M CA -0.568 54.878 55.300 0.243 0.000 1.017 172 M CB 0.964 33.734 32.600 0.283 0.000 1.568 172 M HN 0.602 nan 8.290 nan 0.000 0.445 173 L N 3.763 125.115 121.223 0.214 0.000 2.289 173 L HA 0.426 4.766 4.340 -0.000 0.000 0.285 173 L C 0.356 177.292 176.870 0.111 0.000 1.049 173 L CA -0.279 54.651 54.840 0.149 0.000 0.804 173 L CB 1.572 43.692 42.059 0.101 0.000 1.195 173 L HN 0.625 nan 8.230 nan 0.000 0.428 174 S N 3.201 118.910 115.700 0.015 0.000 2.593 174 S HA 0.246 4.716 4.470 -0.000 0.000 0.269 174 S C -2.251 172.119 174.600 -0.383 0.000 1.334 174 S CA -0.839 57.162 58.200 -0.331 0.000 1.015 174 S CB 0.452 63.574 63.200 -0.130 0.000 0.912 174 S HN 0.391 nan 8.310 nan 0.000 0.541 175 P HA 0.039 nan 4.420 nan 0.000 0.263 175 P C -0.254 176.923 177.300 -0.206 0.000 1.175 175 P CA 0.384 63.267 63.100 -0.361 0.000 0.761 175 P CB 0.131 31.591 31.700 -0.399 0.000 0.794 176 R N -0.297 120.121 120.500 -0.138 0.000 3.251 176 R HA -0.151 4.189 4.340 -0.000 0.000 0.249 176 R C 0.252 176.516 176.300 -0.061 0.000 0.949 176 R CA 0.964 57.012 56.100 -0.086 0.000 0.645 176 R CB -2.006 28.239 30.300 -0.093 0.000 1.065 176 R HN 0.752 nan 8.270 nan 0.000 0.452 177 S N -1.056 114.617 115.700 -0.046 0.000 2.840 177 S HA 0.672 5.142 4.470 -0.000 0.000 0.307 177 S C -0.796 173.807 174.600 0.005 0.000 1.180 177 S CA -0.778 57.410 58.200 -0.020 0.000 0.846 177 S CB 2.721 65.905 63.200 -0.027 0.000 1.233 177 S HN 0.357 nan 8.310 nan 0.000 0.548 178 E N -0.283 119.929 120.200 0.019 0.000 2.408 178 E HA 0.671 5.021 4.350 -0.000 0.000 0.275 178 E C -1.575 175.052 176.600 0.046 0.000 0.935 178 E CA -0.942 55.478 56.400 0.034 0.000 0.775 178 E CB 1.815 31.534 29.700 0.031 0.000 1.277 178 E HN 0.677 nan 8.360 nan 0.000 0.455 179 Q N 0.518 120.354 119.800 0.060 0.000 2.353 179 Q HA 0.343 4.682 4.340 -0.000 0.000 0.275 179 Q C -1.521 174.526 176.000 0.079 0.000 1.029 179 Q CA -0.820 55.025 55.803 0.069 0.000 0.848 179 Q CB 2.947 31.735 28.738 0.083 0.000 1.390 179 Q HN 0.655 nan 8.270 nan 0.000 0.401 180 T N 1.485 116.082 114.554 0.071 0.000 2.795 180 T HA 0.538 4.888 4.350 -0.000 0.000 0.282 180 T C -0.418 174.335 174.700 0.087 0.000 0.980 180 T CA -0.572 61.574 62.100 0.077 0.000 1.012 180 T CB 0.881 69.779 68.868 0.050 0.000 0.936 180 T HN 0.383 nan 8.240 nan 0.000 0.457 181 V N -0.950 119.040 119.914 0.126 0.000 2.604 181 V HA 0.956 5.076 4.120 -0.000 0.000 0.305 181 V C 0.034 176.205 176.094 0.128 0.000 1.043 181 V CA -1.510 60.870 62.300 0.135 0.000 0.888 181 V CB 0.723 32.692 31.823 0.243 0.000 0.995 181 V HN 0.949 nan 8.190 nan 0.000 0.429 182 K N 1.354 121.799 120.400 0.074 0.000 2.350 182 K HA 0.776 5.095 4.320 -0.000 0.000 0.279 182 K C 0.236 176.900 176.600 0.108 0.000 1.027 182 K CA 0.429 56.746 56.287 0.052 0.000 0.969 182 K CB 0.882 33.392 32.500 0.016 0.000 0.954 182 K HN 1.997 nan 8.250 nan 0.000 0.474 183 S N -0.286 115.457 115.700 0.071 0.000 2.627 183 S HA 0.677 5.147 4.470 -0.000 0.000 0.268 183 S C -0.824 173.739 174.600 -0.062 0.000 1.130 183 S CA -0.027 58.248 58.200 0.125 0.000 0.819 183 S CB 0.606 64.025 63.200 0.365 0.000 1.100 183 S HN 1.833 nan 8.310 nan 0.000 0.465 184 A N 1.871 124.591 122.820 -0.167 0.000 2.346 184 A HA 0.467 4.787 4.320 -0.000 0.000 0.252 184 A C 0.320 177.523 177.584 -0.634 0.000 1.089 184 A CA -0.336 51.452 52.037 -0.415 0.000 0.797 184 A CB -0.092 18.589 19.000 -0.533 0.000 1.047 184 A HN 0.835 nan 8.150 nan 0.000 0.494 185 N N 0.863 119.271 118.700 -0.486 0.000 2.602 185 N HA 0.258 4.998 4.740 -0.000 0.000 0.238 185 N C -1.346 174.028 175.510 -0.226 0.000 1.084 185 N CA -0.158 52.685 53.050 -0.345 0.000 0.952 185 N CB 0.042 38.394 38.487 -0.225 0.000 1.244 185 N HN 0.529 nan 8.380 nan 0.000 0.512 186 Y N 1.178 121.601 120.300 0.204 0.000 2.309 186 Y HA 0.155 4.705 4.550 -0.000 0.000 0.327 186 Y C 1.891 177.884 175.900 0.155 0.000 1.172 186 Y CA -0.121 58.082 58.100 0.172 0.000 1.280 186 Y CB 0.446 39.017 38.460 0.184 0.000 1.234 186 Y HN 0.550 nan 8.280 nan 0.000 0.512 187 N N 1.078 119.929 118.700 0.252 0.000 2.142 187 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 187 N C 0.758 176.372 175.510 0.174 0.000 1.023 187 N CA 1.554 54.706 53.050 0.171 0.000 0.852 187 N CB -0.397 38.166 38.487 0.126 0.000 0.998 187 N HN 0.645 nan 8.380 nan 0.000 0.424 188 T N -0.908 113.766 114.554 0.198 0.000 3.064 188 T HA 0.530 4.880 4.350 -0.000 0.000 0.367 188 T C -3.433 171.339 174.700 0.119 0.000 1.202 188 T CA -1.995 60.181 62.100 0.128 0.000 1.133 188 T CB 1.724 70.657 68.868 0.108 0.000 1.074 188 T HN 0.123 nan 8.240 nan 0.000 0.519 189 P HA 0.334 nan 4.420 nan 0.000 0.275 189 P C -1.254 175.964 177.300 -0.138 0.000 1.228 189 P CA -0.440 62.656 63.100 -0.007 0.000 0.786 189 P CB 0.389 31.987 31.700 -0.170 0.000 0.927 190 Y N 1.814 122.054 120.300 -0.100 0.000 2.350 190 Y HA 0.453 5.003 4.550 -0.000 0.000 0.338 190 Y C 0.118 175.960 175.900 -0.097 0.000 0.961 190 Y CA -0.893 57.182 58.100 -0.042 0.000 1.100 190 Y CB 1.807 40.207 38.460 -0.100 0.000 1.179 190 Y HN 0.187 nan 8.280 nan 0.000 0.454 191 L N 3.017 124.322 121.223 0.135 0.000 2.365 191 L HA 0.686 5.026 4.340 -0.000 0.000 0.273 191 L C -0.832 176.087 176.870 0.083 0.000 1.000 191 L CA -0.325 54.538 54.840 0.038 0.000 0.819 191 L CB 1.897 44.013 42.059 0.095 0.000 1.284 191 L HN 0.564 nan 8.230 nan 0.000 0.418 192 S N 4.220 119.916 115.700 -0.006 0.000 2.482 192 S HA 0.823 5.293 4.470 -0.000 0.000 0.303 192 S C -1.021 173.609 174.600 0.050 0.000 1.091 192 S CA -0.378 57.809 58.200 -0.022 0.000 1.057 192 S CB 0.847 63.995 63.200 -0.087 0.000 1.031 192 S HN 0.618 nan 8.310 nan 0.000 0.485 193 Y N 1.746 122.018 120.300 -0.047 0.000 2.665 193 Y HA 0.831 5.381 4.550 -0.000 0.000 0.336 193 Y C -1.088 174.788 175.900 -0.040 0.000 1.085 193 Y CA -1.566 56.513 58.100 -0.035 0.000 1.096 193 Y CB 0.583 39.013 38.460 -0.051 0.000 1.301 193 Y HN 0.454 nan 8.280 nan 0.000 0.493 194 I N 2.200 122.817 120.570 0.079 0.000 2.404 194 I HA 0.446 4.615 4.170 -0.000 0.000 0.293 194 I C -0.802 175.371 176.117 0.093 0.000 0.992 194 I CA -0.805 60.494 61.300 -0.001 0.000 1.149 194 I CB 1.402 39.427 38.000 0.042 0.000 1.315 194 I HN 0.744 nan 8.210 nan 0.000 0.446 195 N N 2.819 121.528 118.700 0.014 0.000 2.538 195 N HA 0.245 4.985 4.740 -0.000 0.000 0.292 195 N C 0.229 175.713 175.510 -0.043 0.000 1.262 195 N CA -0.678 52.375 53.050 0.005 0.000 0.976 195 N CB 0.370 38.856 38.487 -0.001 0.000 1.161 195 N HN 0.442 nan 8.380 nan 0.000 0.598 196 D N -1.336 118.979 120.400 -0.140 0.000 2.263 196 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 196 D C 0.605 176.688 176.300 -0.362 0.000 0.971 196 D CA 1.392 55.230 54.000 -0.271 0.000 0.867 196 D CB -0.244 40.291 40.800 -0.442 0.000 0.929 196 D HN 0.557 nan 8.370 nan 0.000 0.492 197 Y N -0.515 119.782 120.300 -0.006 0.000 2.466 197 Y HA 0.272 4.822 4.550 -0.000 0.000 0.272 197 Y C 1.899 177.788 175.900 -0.017 0.000 1.169 197 Y CA 0.138 58.230 58.100 -0.012 0.000 1.285 197 Y CB 0.562 39.006 38.460 -0.027 0.000 1.078 197 Y HN 0.003 nan 8.280 nan 0.000 0.523 198 G N -0.014 108.829 108.800 0.071 0.000 2.176 198 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 198 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 198 G C 0.683 175.591 174.900 0.013 0.000 0.979 198 G CA -0.118 45.006 45.100 0.041 0.000 0.641 198 G HN 0.692 nan 8.290 nan 0.000 0.530 199 G N -0.656 108.150 108.800 0.010 0.000 2.503 199 G HA2 0.532 4.492 3.960 -0.000 0.000 0.257 199 G HA3 0.532 4.492 3.960 -0.000 0.000 0.257 199 G C 0.197 175.011 174.900 -0.143 0.000 1.214 199 G CA -0.604 44.462 45.100 -0.056 0.000 0.839 199 G HN 0.442 nan 8.290 nan 0.000 0.559 200 R N 1.803 122.192 120.500 -0.185 0.000 2.868 200 R HA 0.229 4.568 4.340 -0.000 0.000 0.289 200 R C -2.432 173.667 176.300 -0.336 0.000 1.443 200 R CA -1.153 54.793 56.100 -0.258 0.000 1.651 200 R CB 1.222 31.434 30.300 -0.146 0.000 1.242 200 R HN 0.373 nan 8.270 nan 0.000 0.621 201 P HA 0.035 nan 4.420 nan 0.000 0.270 201 P C -0.567 176.511 177.300 -0.370 0.000 1.223 201 P CA -0.262 62.571 63.100 -0.447 0.000 0.785 201 P CB 0.886 32.285 31.700 -0.501 0.000 0.923 202 V N 2.876 122.703 119.914 -0.146 0.000 2.444 202 V HA 0.315 4.435 4.120 -0.000 0.000 0.294 202 V C 0.085 176.209 176.094 0.050 0.000 1.022 202 V CA -0.514 61.775 62.300 -0.018 0.000 0.850 202 V CB 1.229 33.062 31.823 0.017 0.000 0.992 202 V HN 0.359 nan 8.190 nan 0.000 0.426 203 L N 3.984 125.265 121.223 0.096 0.000 2.343 203 L HA 0.715 5.055 4.340 -0.000 0.000 0.275 203 L C 0.406 177.220 176.870 -0.094 0.000 1.056 203 L CA -0.183 54.648 54.840 -0.016 0.000 0.804 203 L CB 2.045 44.071 42.059 -0.055 0.000 1.203 203 L HN 0.772 nan 8.230 nan 0.000 0.440 204 S N 0.998 116.512 115.700 -0.309 0.000 2.473 204 S HA 0.713 5.182 4.470 -0.000 0.000 0.307 204 S C -0.876 173.445 174.600 -0.465 0.000 1.094 204 S CA -0.660 57.218 58.200 -0.537 0.000 1.070 204 S CB 0.983 63.779 63.200 -0.673 0.000 1.019 204 S HN 0.263 nan 8.310 nan 0.000 0.480 205 F N 1.797 121.522 119.950 -0.375 0.000 2.470 205 F HA 0.635 5.162 4.527 -0.000 0.000 0.329 205 F C 0.112 175.813 175.800 -0.165 0.000 1.072 205 F CA -1.317 56.555 58.000 -0.213 0.000 0.989 205 F CB 1.340 40.228 39.000 -0.186 0.000 1.193 205 F HN 0.413 nan 8.300 nan 0.000 0.481 206 I N 2.175 122.785 120.570 0.067 0.000 2.418 206 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 206 I C -0.937 175.235 176.117 0.091 0.000 1.008 206 I CA -1.014 60.314 61.300 0.047 0.000 1.104 206 I CB 1.184 39.183 38.000 -0.001 0.000 1.264 206 I HN 0.490 nan 8.210 nan 0.000 0.438 207 c N 6.281 124.936 118.600 0.092 0.000 2.255 207 c HA 0.409 4.979 4.570 -0.000 0.000 0.326 207 c C 0.434 174.564 174.090 0.066 0.000 1.258 207 c CA -0.946 55.439 56.329 0.094 0.000 1.676 207 c CB -0.483 42.094 42.510 0.112 0.000 2.314 207 c HN 0.701 nan 8.230 nan 0.000 0.509 208 N N 2.906 121.641 118.700 0.057 0.000 2.621 208 N HA 0.512 5.252 4.740 -0.000 0.000 0.237 208 N C 0.366 175.901 175.510 0.042 0.000 0.997 208 N CA 0.255 53.330 53.050 0.042 0.000 0.918 208 N CB 1.451 39.958 38.487 0.032 0.000 1.122 208 N HN 1.013 nan 8.380 nan 0.000 0.510 209 G N 2.308 111.131 108.800 0.039 0.000 2.503 209 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.235 209 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.235 209 G C 0.433 175.357 174.900 0.040 0.000 1.179 209 G CA 0.210 45.330 45.100 0.033 0.000 0.944 209 G HN 0.809 nan 8.290 nan 0.000 0.580 210 S N -0.280 115.442 115.700 0.038 0.000 2.556 210 S HA 0.337 4.807 4.470 -0.000 0.000 0.216 210 S C 0.922 175.564 174.600 0.069 0.000 0.970 210 S CA 1.038 59.265 58.200 0.044 0.000 0.912 210 S CB 0.309 63.525 63.200 0.025 0.000 0.790 210 S HN 0.764 nan 8.310 nan 0.000 0.504 211 R N 0.880 121.420 120.500 0.067 0.000 2.229 211 R HA 0.516 4.856 4.340 -0.000 0.000 0.332 211 R C -1.476 174.881 176.300 0.094 0.000 0.989 211 R CA -0.490 55.655 56.100 0.076 0.000 0.842 211 R CB 0.402 30.737 30.300 0.059 0.000 1.119 211 R HN 0.313 nan 8.270 nan 0.000 0.456 212 c N 3.439 122.108 118.600 0.114 0.000 2.322 212 c HA 0.622 5.192 4.570 -0.000 0.000 0.324 212 c C 0.086 174.362 174.090 0.309 0.000 1.284 212 c CA -0.732 55.700 56.329 0.171 0.000 1.606 212 c CB 0.680 43.257 42.510 0.112 0.000 2.251 212 c HN 0.912 nan 8.230 nan 0.000 0.502 213 S N 1.394 117.260 115.700 0.276 0.000 2.671 213 S HA 0.762 5.232 4.470 -0.000 0.000 0.299 213 S C -0.789 173.730 174.600 -0.136 0.000 1.116 213 S CA -0.678 57.635 58.200 0.189 0.000 0.912 213 S CB 0.787 64.029 63.200 0.070 0.000 1.130 213 S HN 0.505 nan 8.310 nan 0.000 0.501 214 V N 2.389 122.032 119.914 -0.451 0.000 2.585 214 V HA 0.482 4.602 4.120 -0.000 0.000 0.296 214 V C 1.419 177.322 176.094 -0.318 0.000 1.035 214 V CA 0.288 62.196 62.300 -0.654 0.000 1.084 214 V CB -0.531 30.924 31.823 -0.614 0.000 0.953 214 V HN 1.261 nan 8.190 nan 0.000 0.483 215 K N 0.000 120.227 120.400 -0.288 0.000 2.780 215 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 215 K CA 0.000 56.188 56.287 -0.164 0.000 0.838 215 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543