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 1bcs_1_A DATA FIRST_RESID -4 DATA SEQUENCE HAADRIARLP GQPAVDXXFD MYSGYITDEG AGRSLFYLLQ EAPEDAQPAP DATA SEQUENCE LVLWLNGGPG CSVAYGASEE LGAFRVKPRG GLVLNEYRWN KVANVLFLDS DATA SEQUENCE PAGVGFSYTN TSSDIYDNRT AHDSYAFLAK WFERFPHYKX XYRDFYIAGE DATA SEQUENCE SYAGHYVPEL SQLVHRSKNP VINLKGFMVG NGLIDDYHDY VGTFEFWWNH DATA SEQUENCE GIVSDDTYRR LKEAcLHDSF IHPSPAcDAA TDVATAEQGN IDMYSLYTPV DATA SEQUENCE CNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.279 175.328 -0.082 0.000 0.993 -4 H CA 0.000 55.728 56.048 -0.533 0.000 1.023 -4 H CB 0.000 28.887 29.762 -1.459 0.000 1.292 -3 A N 2.340 124.724 122.820 -0.727 0.000 1.978 -3 A HA 0.146 4.466 4.320 0.000 0.000 0.220 -3 A C 2.470 180.034 177.584 -0.033 0.000 1.170 -3 A CA 2.496 54.375 52.037 -0.263 0.000 0.636 -3 A CB -1.027 17.801 19.000 -0.286 0.000 0.810 -3 A HN 0.725 nan 8.150 nan 0.000 0.448 -2 A N -0.550 122.245 122.820 -0.043 0.000 2.067 -2 A HA -0.091 4.229 4.320 0.000 0.000 0.219 -2 A C 1.533 179.184 177.584 0.113 0.000 1.158 -2 A CA 1.666 53.718 52.037 0.026 0.000 0.661 -2 A CB -0.325 18.686 19.000 0.018 0.000 0.801 -2 A HN 0.406 nan 8.150 nan 0.000 0.452 -1 D N -0.821 119.721 120.400 0.236 0.000 2.349 -1 D HA 0.053 4.693 4.640 0.000 0.000 0.215 -1 D C 0.855 177.356 176.300 0.336 0.000 1.016 -1 D CA 0.099 54.317 54.000 0.364 0.000 0.870 -1 D CB -0.118 41.056 40.800 0.623 0.000 0.917 -1 D HN 0.301 nan 8.370 nan 0.000 0.524 0 R N 0.626 121.237 120.500 0.184 0.000 2.640 0 R HA 0.161 4.501 4.340 0.000 0.000 0.270 0 R C 0.109 176.320 176.300 -0.148 0.000 1.024 0 R CA 0.145 56.054 56.100 -0.319 0.000 1.085 0 R CB 0.545 30.626 30.300 -0.365 0.000 0.963 0 R HN 0.016 nan 8.270 nan 0.000 0.426 1 I N 2.596 123.064 120.570 -0.170 0.000 2.385 1 I HA 0.114 4.284 4.170 0.000 0.000 0.294 1 I C 0.992 177.064 176.117 -0.075 0.000 0.988 1 I CA -0.014 61.249 61.300 -0.062 0.000 1.265 1 I CB 1.917 39.915 38.000 -0.003 0.000 1.388 1 I HN 0.760 nan 8.210 nan 0.000 0.480 2 A N 6.565 129.352 122.820 -0.055 0.000 1.850 2 A HA 0.283 4.603 4.320 0.000 0.000 0.212 2 A C 1.020 178.567 177.584 -0.061 0.000 1.208 2 A CA 0.903 52.906 52.037 -0.058 0.000 0.609 2 A CB 0.303 19.275 19.000 -0.047 0.000 0.860 2 A HN 0.663 nan 8.150 nan 0.000 0.448 3 R N -0.857 119.605 120.500 -0.063 0.000 2.579 3 R HA 0.459 4.799 4.340 0.000 0.000 0.260 3 R C -1.886 174.357 176.300 -0.095 0.000 1.103 3 R CA -0.400 55.649 56.100 -0.085 0.000 0.942 3 R CB 1.181 31.431 30.300 -0.084 0.000 1.251 3 R HN 0.324 nan 8.270 nan 0.000 0.450 4 L N 3.171 124.310 121.223 -0.141 0.000 2.399 4 L HA 0.478 4.818 4.340 0.000 0.000 0.265 4 L C -1.910 174.874 176.870 -0.143 0.000 1.089 4 L CA -2.167 52.590 54.840 -0.137 0.000 0.802 4 L CB 0.738 42.690 42.059 -0.178 0.000 1.180 4 L HN 0.291 nan 8.230 nan 0.000 0.454 5 P HA 0.002 nan 4.420 nan 0.000 0.261 5 P C 0.728 177.957 177.300 -0.117 0.000 1.183 5 P CA 0.783 63.827 63.100 -0.093 0.000 0.761 5 P CB 0.456 32.115 31.700 -0.067 0.000 0.785 6 G N 1.693 110.431 108.800 -0.103 0.000 2.168 6 G HA2 -0.305 3.655 3.960 0.000 0.000 0.263 6 G HA3 -0.305 3.655 3.960 0.000 0.000 0.263 6 G C 0.218 175.026 174.900 -0.153 0.000 0.977 6 G CA -0.033 45.005 45.100 -0.103 0.000 0.659 6 G HN 0.703 nan 8.290 nan 0.000 0.533 7 Q N 1.089 120.758 119.800 -0.218 0.000 2.304 7 Q HA 0.424 4.764 4.340 0.000 0.000 0.260 7 Q C -1.957 173.929 176.000 -0.191 0.000 0.965 7 Q CA -1.585 54.010 55.803 -0.347 0.000 0.898 7 Q CB 1.090 29.543 28.738 -0.476 0.000 1.196 7 Q HN 0.276 nan 8.270 nan 0.000 0.402 8 P HA 0.106 nan 4.420 nan 0.000 0.272 8 P C -1.417 175.897 177.300 0.022 0.000 1.240 8 P CA -0.264 62.849 63.100 0.021 0.000 0.791 8 P CB 0.532 32.310 31.700 0.131 0.000 0.978 9 A N 1.135 123.960 122.820 0.009 0.000 2.366 9 A HA 0.537 4.857 4.320 0.000 0.000 0.272 9 A C 0.238 177.812 177.584 -0.017 0.000 1.135 9 A CA -0.205 51.820 52.037 -0.020 0.000 0.804 9 A CB -0.308 18.678 19.000 -0.024 0.000 1.064 9 A HN 0.455 nan 8.150 nan 0.000 0.499 10 V N 0.166 120.016 119.914 -0.108 0.000 3.158 10 V HA 0.854 4.974 4.120 0.000 0.000 0.311 10 V C -0.723 175.213 176.094 -0.264 0.000 1.181 10 V CA -0.775 61.392 62.300 -0.220 0.000 1.054 10 V CB 2.014 33.511 31.823 -0.544 0.000 1.085 10 V HN 0.909 nan 8.190 nan 0.000 0.446 15 D N 1.631 122.266 120.400 0.390 0.000 2.385 15 D HA 0.748 5.388 4.640 0.000 0.000 0.254 15 D C -0.499 176.079 176.300 0.463 0.000 1.053 15 D CA -0.218 53.955 54.000 0.288 0.000 0.992 15 D CB 1.786 42.733 40.800 0.246 0.000 1.145 15 D HN 0.627 nan 8.370 nan 0.000 0.523 16 M N 0.309 120.071 119.600 0.271 0.000 2.550 16 M HA 0.433 4.913 4.480 0.000 0.000 0.292 16 M C -1.548 174.859 176.300 0.179 0.000 1.221 16 M CA -0.790 54.735 55.300 0.374 0.000 0.873 16 M CB 2.300 35.117 32.600 0.362 0.000 1.727 16 M HN 0.271 nan 8.290 nan 0.000 0.459 17 Y N -0.239 120.290 120.300 0.381 0.000 2.553 17 Y HA 0.747 5.297 4.550 0.000 0.000 0.347 17 Y C -0.257 175.767 175.900 0.206 0.000 1.019 17 Y CA -0.814 57.525 58.100 0.399 0.000 1.032 17 Y CB 2.463 41.355 38.460 0.720 0.000 1.284 17 Y HN 0.721 nan 8.280 nan 0.000 0.466 18 S N -0.077 115.685 115.700 0.102 0.000 2.547 18 S HA 0.970 5.440 4.470 0.000 0.000 0.270 18 S C -0.582 173.680 174.600 -0.564 0.000 1.150 18 S CA -0.302 57.529 58.200 -0.615 0.000 0.850 18 S CB 2.167 65.140 63.200 -0.378 0.000 1.118 18 S HN 1.472 nan 8.310 nan 0.000 0.461 19 G N 0.200 108.336 108.800 -1.106 0.000 2.336 19 G HA2 0.459 4.419 3.960 0.000 0.000 0.286 19 G HA3 0.459 4.419 3.960 0.000 0.000 0.286 19 G C -2.505 172.189 174.900 -0.343 0.000 1.269 19 G CA -0.750 44.140 45.100 -0.349 0.000 0.873 19 G HN 0.672 nan 8.290 nan 0.000 0.494 20 Y N -0.525 119.946 120.300 0.284 0.000 2.468 20 Y HA 0.794 5.344 4.550 0.000 0.000 0.342 20 Y C 0.459 176.592 175.900 0.389 0.000 1.021 20 Y CA -0.919 57.409 58.100 0.380 0.000 1.079 20 Y CB 2.216 40.898 38.460 0.369 0.000 1.226 20 Y HN 0.326 nan 8.280 nan 0.000 0.460 21 I N 2.221 123.129 120.570 0.563 0.000 2.499 21 I HA 0.236 4.406 4.170 0.000 0.000 0.288 21 I C -0.305 175.996 176.117 0.307 0.000 1.048 21 I CA -0.483 61.041 61.300 0.373 0.000 1.062 21 I CB 2.086 40.235 38.000 0.248 0.000 1.238 21 I HN 0.635 nan 8.210 nan 0.000 0.426 22 T N 3.149 117.822 114.554 0.198 0.000 2.754 22 T HA 0.022 4.372 4.350 0.000 0.000 0.286 22 T C 0.359 175.136 174.700 0.130 0.000 0.997 22 T CA -0.273 61.910 62.100 0.137 0.000 0.982 22 T CB 0.498 69.427 68.868 0.102 0.000 1.027 22 T HN 0.529 nan 8.240 nan 0.000 0.529 23 D N 1.399 121.844 120.400 0.075 0.000 2.659 23 D HA -0.080 4.560 4.640 0.000 0.000 0.275 23 D C 1.126 177.460 176.300 0.057 0.000 1.407 23 D CA 0.374 54.413 54.000 0.066 0.000 1.033 23 D CB 0.539 41.377 40.800 0.063 0.000 1.139 23 D HN 0.393 nan 8.370 nan 0.000 0.565 24 E N 2.670 122.905 120.200 0.058 0.000 2.038 24 E HA -0.153 4.197 4.350 0.000 0.000 0.195 24 E C 2.106 178.738 176.600 0.054 0.000 1.000 24 E CA 1.224 57.657 56.400 0.057 0.000 0.803 24 E CB -0.659 29.072 29.700 0.052 0.000 0.750 24 E HN 0.795 nan 8.360 nan 0.000 0.448 25 G N 0.300 109.129 108.800 0.049 0.000 2.513 25 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 25 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 25 G C 1.657 176.588 174.900 0.052 0.000 1.160 25 G CA 1.299 46.426 45.100 0.046 0.000 0.767 25 G HN 0.611 nan 8.290 nan 0.000 0.571 26 A N -0.681 122.172 122.820 0.055 0.000 2.132 26 A HA 0.474 4.794 4.320 0.000 0.000 0.213 26 A C 1.977 179.603 177.584 0.071 0.000 1.154 26 A CA 1.327 53.400 52.037 0.061 0.000 0.753 26 A CB -0.308 18.727 19.000 0.058 0.000 0.826 26 A HN 1.749 nan 8.150 nan 0.000 0.469 27 G N -0.403 108.437 108.800 0.066 0.000 2.212 27 G HA2 -0.226 3.734 3.960 0.000 0.000 0.255 27 G HA3 -0.226 3.734 3.960 0.000 0.000 0.255 27 G C 0.009 174.930 174.900 0.034 0.000 1.062 27 G CA 0.113 45.263 45.100 0.084 0.000 0.815 27 G HN 0.547 nan 8.290 nan 0.000 0.497 28 R N 0.401 120.893 120.500 -0.014 0.000 2.221 28 R HA 0.540 4.880 4.340 0.000 0.000 0.327 28 R C -0.007 176.199 176.300 -0.155 0.000 1.033 28 R CA 0.341 56.386 56.100 -0.090 0.000 0.887 28 R CB 1.447 31.744 30.300 -0.005 0.000 1.057 28 R HN 0.341 nan 8.270 nan 0.000 0.455 29 S N 4.542 120.002 115.700 -0.399 0.000 2.557 29 S HA 0.469 4.939 4.470 0.000 0.000 0.291 29 S C -0.663 173.949 174.600 0.020 0.000 1.116 29 S CA -0.838 57.246 58.200 -0.193 0.000 0.992 29 S CB 0.907 63.939 63.200 -0.279 0.000 1.028 29 S HN 0.437 nan 8.310 nan 0.000 0.484 30 L N 4.417 125.784 121.223 0.240 0.000 2.307 30 L HA 0.576 4.916 4.340 0.000 0.000 0.282 30 L C -0.339 176.738 176.870 0.343 0.000 1.051 30 L CA -0.838 54.151 54.840 0.248 0.000 0.804 30 L CB 0.948 43.042 42.059 0.059 0.000 1.197 30 L HN 0.699 nan 8.230 nan 0.000 0.431 31 F N 4.119 124.093 119.950 0.039 0.000 2.394 31 F HA 0.466 4.993 4.527 0.000 0.000 0.340 31 F C -0.305 175.470 175.800 -0.042 0.000 1.105 31 F CA -0.484 57.380 58.000 -0.226 0.000 1.124 31 F CB 0.690 39.506 39.000 -0.306 0.000 1.145 31 F HN 0.347 nan 8.300 nan 0.000 0.505 32 Y N 4.954 124.780 120.300 -0.789 0.000 2.576 32 Y HA 0.765 5.315 4.550 0.000 0.000 0.346 32 Y C -2.240 173.325 175.900 -0.557 0.000 1.018 32 Y CA -1.975 55.855 58.100 -0.451 0.000 1.050 32 Y CB 1.373 39.780 38.460 -0.090 0.000 1.280 32 Y HN 0.680 nan 8.280 nan 0.000 0.474 33 L N 4.164 125.347 121.223 -0.066 0.000 2.441 33 L HA 0.605 4.945 4.340 0.000 0.000 0.270 33 L C -2.175 174.945 176.870 0.417 0.000 0.973 33 L CA -0.770 54.131 54.840 0.100 0.000 0.842 33 L CB 1.686 43.855 42.059 0.182 0.000 1.239 33 L HN 0.851 nan 8.230 nan 0.000 0.406 34 L N 4.671 126.175 121.223 0.468 0.000 2.287 34 L HA 0.594 4.934 4.340 0.000 0.000 0.287 34 L C -0.944 176.184 176.870 0.429 0.000 1.022 34 L CA 0.249 55.326 54.840 0.394 0.000 0.814 34 L CB 1.397 43.698 42.059 0.404 0.000 1.217 34 L HN 0.724 nan 8.230 nan 0.000 0.420 35 Q N 4.767 124.772 119.800 0.341 0.000 2.339 35 Q HA 0.401 4.741 4.340 0.000 0.000 0.268 35 Q C -1.008 175.109 176.000 0.195 0.000 1.027 35 Q CA -0.461 55.537 55.803 0.324 0.000 0.759 35 Q CB 1.943 30.852 28.738 0.285 0.000 1.244 35 Q HN 0.626 nan 8.270 nan 0.000 0.464 36 E N 1.098 121.482 120.200 0.307 0.000 2.318 36 E HA 0.525 4.875 4.350 0.000 0.000 0.265 36 E C -0.489 176.193 176.600 0.138 0.000 1.069 36 E CA -0.551 56.022 56.400 0.289 0.000 0.893 36 E CB 1.075 31.051 29.700 0.460 0.000 1.076 36 E HN 0.596 nan 8.360 nan 0.000 0.414 37 A N 2.766 125.675 122.820 0.148 0.000 2.322 37 A HA 0.381 4.701 4.320 0.000 0.000 0.269 37 A C -2.128 175.574 177.584 0.197 0.000 1.094 37 A CA -1.328 50.765 52.037 0.093 0.000 0.807 37 A CB -0.056 18.997 19.000 0.089 0.000 1.047 37 A HN 0.353 nan 8.150 nan 0.000 0.487 38 P HA 0.083 nan 4.420 nan 0.000 0.272 38 P C 0.203 177.597 177.300 0.157 0.000 1.240 38 P CA -0.016 63.219 63.100 0.224 0.000 0.791 38 P CB 0.545 32.367 31.700 0.203 0.000 0.978 39 E N 0.653 120.938 120.200 0.141 0.000 2.097 39 E HA -0.236 4.114 4.350 0.000 0.000 0.196 39 E C 1.407 178.059 176.600 0.087 0.000 1.000 39 E CA 1.755 58.221 56.400 0.110 0.000 0.804 39 E CB -0.380 29.375 29.700 0.093 0.000 0.740 39 E HN 0.608 nan 8.360 nan 0.000 0.454 40 D N 0.715 121.163 120.400 0.080 0.000 2.265 40 D HA -0.161 4.479 4.640 0.000 0.000 0.208 40 D C 1.480 177.815 176.300 0.059 0.000 0.977 40 D CA 1.222 55.259 54.000 0.062 0.000 0.871 40 D CB -0.080 40.752 40.800 0.054 0.000 0.925 40 D HN 0.199 nan 8.370 nan 0.000 0.485 41 A N -0.283 122.579 122.820 0.071 0.000 2.348 41 A HA 0.031 4.351 4.320 0.000 0.000 0.224 41 A C 1.149 178.777 177.584 0.074 0.000 1.227 41 A CA -0.210 51.865 52.037 0.063 0.000 0.885 41 A CB 0.149 19.184 19.000 0.060 0.000 0.933 41 A HN 0.014 nan 8.150 nan 0.000 0.506 42 Q N 0.941 120.791 119.800 0.083 0.000 2.260 42 Q HA 0.352 4.692 4.340 0.000 0.000 0.238 42 Q C -2.398 173.643 176.000 0.068 0.000 0.948 42 Q CA -1.622 54.233 55.803 0.086 0.000 0.895 42 Q CB 0.158 28.953 28.738 0.096 0.000 1.218 42 Q HN 0.223 nan 8.270 nan 0.000 0.470 43 P HA 0.287 nan 4.420 nan 0.000 0.280 43 P C -1.194 176.171 177.300 0.108 0.000 1.300 43 P CA -0.129 63.018 63.100 0.078 0.000 0.785 43 P CB 0.495 32.231 31.700 0.061 0.000 0.874 44 A N 6.467 129.369 122.820 0.136 0.000 2.257 44 A HA 0.680 5.000 4.320 0.000 0.000 0.289 44 A C -2.292 175.417 177.584 0.208 0.000 1.095 44 A CA -1.663 50.462 52.037 0.147 0.000 0.836 44 A CB -0.490 18.587 19.000 0.128 0.000 1.111 44 A HN 0.337 nan 8.150 nan 0.000 0.497 45 P HA 0.310 nan 4.420 nan 0.000 0.273 45 P C -0.850 176.627 177.300 0.295 0.000 1.250 45 P CA -0.262 63.009 63.100 0.286 0.000 0.793 45 P CB 0.355 32.276 31.700 0.368 0.000 1.011 46 L N 1.776 123.207 121.223 0.347 0.000 2.282 46 L HA 0.450 4.790 4.340 0.000 0.000 0.288 46 L C -1.170 175.858 176.870 0.264 0.000 1.033 46 L CA -0.307 54.694 54.840 0.269 0.000 0.807 46 L CB 1.095 43.322 42.059 0.280 0.000 1.209 46 L HN 0.001 nan 8.230 nan 0.000 0.423 47 V N 6.241 126.210 119.914 0.092 0.000 2.407 47 V HA 0.363 4.483 4.120 0.000 0.000 0.291 47 V C -0.457 175.602 176.094 -0.059 0.000 1.018 47 V CA -0.664 61.656 62.300 0.034 0.000 0.842 47 V CB 1.581 33.453 31.823 0.082 0.000 0.996 47 V HN 0.689 nan 8.190 nan 0.000 0.426 48 L N 6.028 127.200 121.223 -0.085 0.000 2.281 48 L HA 0.454 4.795 4.340 0.000 0.000 0.285 48 L C -0.714 176.119 176.870 -0.060 0.000 1.074 48 L CA 0.221 55.004 54.840 -0.095 0.000 0.817 48 L CB 0.510 42.569 42.059 -0.000 0.000 1.168 48 L HN 0.784 nan 8.230 nan 0.000 0.434 49 W N 8.147 129.289 121.300 -0.263 0.000 2.529 49 W HA 0.564 5.224 4.660 0.000 0.000 0.321 49 W C -2.134 174.348 176.519 -0.061 0.000 1.047 49 W CA -0.944 56.299 57.345 -0.170 0.000 1.216 49 W CB 1.578 30.863 29.460 -0.290 0.000 1.357 49 W HN 0.411 nan 8.180 nan 0.000 0.489 50 L N 5.864 126.591 121.223 -0.827 0.000 2.409 50 L HA 0.296 4.636 4.340 0.000 0.000 0.272 50 L C -0.118 176.426 176.870 -0.542 0.000 0.980 50 L CA -0.772 53.783 54.840 -0.475 0.000 0.826 50 L CB 2.029 43.926 42.059 -0.270 0.000 1.268 50 L HN 0.427 nan 8.230 nan 0.000 0.407 51 N N 0.268 118.919 118.700 -0.083 0.000 2.408 51 N HA 0.561 5.301 4.740 0.000 0.000 0.260 51 N C 0.393 175.987 175.510 0.140 0.000 1.242 51 N CA 0.270 53.359 53.050 0.065 0.000 0.959 51 N CB 1.356 40.000 38.487 0.261 0.000 1.201 51 N HN 0.726 nan 8.380 nan 0.000 0.511 52 G N -1.819 107.026 108.800 0.075 0.000 3.441 52 G HA2 0.578 4.538 3.960 0.000 0.000 0.195 52 G HA3 0.578 4.538 3.960 0.000 0.000 0.195 52 G C 0.388 175.340 174.900 0.087 0.000 1.633 52 G CA 0.184 45.342 45.100 0.097 0.000 0.895 52 G HN 0.813 nan 8.290 nan 0.000 0.654 53 G N -0.154 108.638 108.800 -0.013 0.000 2.163 53 G HA2 -0.054 3.906 3.960 0.000 0.000 0.207 53 G HA3 -0.054 3.906 3.960 0.000 0.000 0.207 53 G C -2.164 172.588 174.900 -0.247 0.000 2.263 53 G CA 0.184 45.232 45.100 -0.086 0.000 1.616 53 G HN 0.866 nan 8.290 nan 0.000 0.521 54 P HA 0.444 nan 4.420 nan 0.000 0.271 54 P C 0.773 178.015 177.300 -0.097 0.000 1.218 54 P CA 1.795 64.707 63.100 -0.314 0.000 0.780 54 P CB 0.874 32.236 31.700 -0.563 0.000 0.901 55 G N 0.267 109.095 108.800 0.047 0.000 2.175 55 G HA2 -0.154 3.806 3.960 0.000 0.000 0.182 55 G HA3 -0.154 3.806 3.960 0.000 0.000 0.182 55 G C -0.075 174.855 174.900 0.050 0.000 1.003 55 G CA -0.311 44.805 45.100 0.026 0.000 0.666 55 G HN 0.706 nan 8.290 nan 0.000 0.506 56 C N 1.122 120.476 119.300 0.089 0.000 2.365 56 C HA 0.870 5.330 4.460 0.000 0.000 0.351 56 C C 1.394 176.503 174.990 0.198 0.000 1.240 56 C CA 0.290 59.397 59.018 0.148 0.000 2.062 56 C CB 1.200 28.981 27.740 0.067 0.000 2.387 56 C HN 0.704 nan 8.230 nan 0.000 0.537 57 S N 1.421 117.266 115.700 0.241 0.000 2.495 57 S HA 0.328 4.798 4.470 0.000 0.000 0.273 57 S C 1.430 176.181 174.600 0.252 0.000 1.156 57 S CA 0.475 58.776 58.200 0.168 0.000 1.032 57 S CB 0.100 63.320 63.200 0.032 0.000 1.160 57 S HN 0.910 nan 8.310 nan 0.000 0.489 58 V N 1.015 121.016 119.914 0.146 0.000 2.210 58 V HA -0.436 3.684 4.120 0.000 0.000 0.167 58 V C 2.576 178.595 176.094 -0.125 0.000 1.526 58 V CA 2.910 65.203 62.300 -0.010 0.000 1.731 58 V CB -2.072 29.833 31.823 0.136 0.000 1.205 58 V HN 0.951 nan 8.190 nan 0.000 0.577 59 A N -2.086 120.655 122.820 -0.132 0.000 1.908 59 A HA -0.200 4.120 4.320 0.000 0.000 0.218 59 A C 1.737 179.028 177.584 -0.489 0.000 1.181 59 A CA 2.615 54.450 52.037 -0.336 0.000 0.627 59 A CB -0.448 18.288 19.000 -0.440 0.000 0.818 59 A HN 0.717 nan 8.150 nan 0.000 0.445 60 Y N -1.073 119.207 120.300 -0.033 0.000 2.226 60 Y HA 0.256 4.806 4.550 0.000 0.000 0.281 60 Y C 2.880 178.735 175.900 -0.074 0.000 1.107 60 Y CA 0.494 58.578 58.100 -0.026 0.000 1.109 60 Y CB -1.174 37.317 38.460 0.052 0.000 1.047 60 Y HN 0.246 nan 8.280 nan 0.000 0.494 61 G N 0.109 109.047 108.800 0.230 0.000 2.574 61 G HA2 -0.342 3.618 3.960 0.000 0.000 0.220 61 G HA3 -0.342 3.618 3.960 0.000 0.000 0.220 61 G C 1.783 176.431 174.900 -0.420 0.000 1.173 61 G CA 1.693 46.791 45.100 -0.003 0.000 0.772 61 G HN 0.487 nan 8.290 nan 0.000 0.585 62 A N -0.313 122.060 122.820 -0.746 0.000 1.975 62 A HA 0.271 4.591 4.320 0.000 0.000 0.215 62 A C 2.567 179.872 177.584 -0.465 0.000 1.170 62 A CA 1.993 53.381 52.037 -1.082 0.000 0.656 62 A CB -0.032 18.124 19.000 -1.407 0.000 0.821 62 A HN 0.334 nan 8.150 nan 0.000 0.449 63 S N -0.409 115.109 115.700 -0.303 0.000 2.483 63 S HA 0.029 4.499 4.470 0.000 0.000 0.221 63 S C 1.110 175.628 174.600 -0.136 0.000 1.030 63 S CA 0.725 58.817 58.200 -0.180 0.000 0.925 63 S CB 0.069 63.168 63.200 -0.168 0.000 0.795 63 S HN 0.871 nan 8.310 nan 0.000 0.511 64 E N 0.133 120.247 120.200 -0.143 0.000 2.789 64 E HA 0.323 4.674 4.350 0.000 0.000 0.217 64 E C 0.262 176.808 176.600 -0.090 0.000 0.970 64 E CA -0.108 56.239 56.400 -0.089 0.000 1.201 64 E CB 0.409 30.071 29.700 -0.063 0.000 1.069 64 E HN 0.281 nan 8.360 nan 0.000 0.499 65 E N 0.801 120.900 120.200 -0.168 0.000 4.072 65 E HA 0.203 4.553 4.350 0.000 0.000 0.247 65 E C 1.361 177.736 176.600 -0.375 0.000 1.033 65 E CA -0.055 56.194 56.400 -0.251 0.000 1.019 65 E CB 0.058 29.577 29.700 -0.302 0.000 2.662 65 E HN 0.129 nan 8.360 nan 0.000 0.514 66 L N -0.060 120.758 121.223 -0.676 0.000 2.478 66 L HA 0.368 4.708 4.340 0.000 0.000 0.223 66 L C 1.070 177.715 176.870 -0.374 0.000 1.140 66 L CA 0.203 54.526 54.840 -0.862 0.000 0.842 66 L CB -0.602 40.302 42.059 -1.926 0.000 0.953 66 L HN 0.160 nan 8.230 nan 0.000 0.452 67 G N -0.385 108.248 108.800 -0.278 0.000 2.630 67 G HA2 0.272 4.232 3.960 0.000 0.000 0.236 67 G HA3 0.272 4.232 3.960 0.000 0.000 0.236 67 G C 1.043 175.826 174.900 -0.195 0.000 1.248 67 G CA 0.108 45.090 45.100 -0.198 0.000 0.844 67 G HN 0.354 nan 8.290 nan 0.000 0.588 68 A N 0.854 123.527 122.820 -0.246 0.000 1.978 68 A HA 0.214 4.534 4.320 0.000 0.000 0.220 68 A C 0.587 177.731 177.584 -0.734 0.000 1.170 68 A CA 0.895 52.619 52.037 -0.522 0.000 0.636 68 A CB -0.226 18.380 19.000 -0.657 0.000 0.810 68 A HN 0.462 nan 8.150 nan 0.000 0.448 69 F N -2.065 117.897 119.950 0.019 0.000 2.631 69 F HA 0.697 5.224 4.527 0.000 0.000 0.328 69 F C 0.361 176.140 175.800 -0.034 0.000 1.067 69 F CA -1.069 56.939 58.000 0.013 0.000 0.969 69 F CB 1.206 40.221 39.000 0.025 0.000 1.332 69 F HN -0.202 nan 8.300 nan 0.000 0.490 70 R N 0.658 121.277 120.500 0.198 0.000 2.686 70 R HA 0.596 4.936 4.340 0.000 0.000 0.286 70 R C -1.494 174.853 176.300 0.079 0.000 0.969 70 R CA -0.943 55.208 56.100 0.084 0.000 0.898 70 R CB 2.115 32.445 30.300 0.050 0.000 1.183 70 R HN 0.412 nan 8.270 nan 0.000 0.456 71 V N 3.609 123.538 119.914 0.025 0.000 2.530 71 V HA 0.156 4.277 4.120 0.000 0.000 0.282 71 V C 0.747 176.841 176.094 -0.000 0.000 1.048 71 V CA -0.415 61.887 62.300 0.003 0.000 0.997 71 V CB 0.693 32.500 31.823 -0.025 0.000 0.987 71 V HN 0.527 nan 8.190 nan 0.000 0.477 72 K N 5.325 125.725 120.400 -0.001 0.000 2.149 72 K HA 0.297 4.617 4.320 0.000 0.000 0.245 72 K C -2.420 174.174 176.600 -0.010 0.000 1.024 72 K CA -1.209 55.077 56.287 -0.001 0.000 0.899 72 K CB -0.067 32.432 32.500 -0.002 0.000 1.038 72 K HN 0.417 nan 8.250 nan 0.000 0.496 73 P HA -0.011 nan 4.420 nan 0.000 0.269 73 P C -0.101 177.191 177.300 -0.013 0.000 1.209 73 P CA 0.562 63.656 63.100 -0.010 0.000 0.776 73 P CB 0.577 32.274 31.700 -0.006 0.000 0.876 74 R N 1.160 121.651 120.500 -0.016 0.000 3.994 74 R HA -0.096 4.244 4.340 0.000 0.000 0.403 74 R C 0.960 177.247 176.300 -0.021 0.000 1.126 74 R CA 1.845 57.935 56.100 -0.017 0.000 1.143 74 R CB -2.726 27.566 30.300 -0.013 0.000 1.695 74 R HN 1.321 nan 8.270 nan 0.000 0.555 75 G N -1.868 106.918 108.800 -0.024 0.000 2.684 75 G HA2 0.312 4.272 3.960 0.000 0.000 0.229 75 G HA3 0.312 4.272 3.960 0.000 0.000 0.229 75 G C 1.002 175.886 174.900 -0.026 0.000 0.927 75 G CA 0.751 45.835 45.100 -0.028 0.000 1.147 75 G HN 2.071 nan 8.290 nan 0.000 0.402 76 G N 0.098 108.877 108.800 -0.034 0.000 2.509 76 G HA2 0.807 4.767 3.960 0.000 0.000 0.269 76 G HA3 0.807 4.767 3.960 0.000 0.000 0.269 76 G C 0.269 175.142 174.900 -0.046 0.000 1.416 76 G CA -0.814 44.257 45.100 -0.049 0.000 1.052 76 G HN 1.063 nan 8.290 nan 0.000 0.542 77 L N -0.938 120.249 121.223 -0.060 0.000 2.333 77 L HA 0.690 5.030 4.340 0.000 0.000 0.263 77 L C -0.381 176.526 176.870 0.062 0.000 1.014 77 L CA -1.209 53.617 54.840 -0.024 0.000 0.820 77 L CB 2.226 44.172 42.059 -0.188 0.000 1.352 77 L HN 0.462 nan 8.230 nan 0.000 0.421 78 V N -0.508 119.503 119.914 0.163 0.000 2.962 78 V HA 0.577 4.697 4.120 0.000 0.000 0.313 78 V C -0.727 175.563 176.094 0.326 0.000 1.099 78 V CA -0.963 61.452 62.300 0.193 0.000 0.971 78 V CB 2.093 33.980 31.823 0.106 0.000 1.028 78 V HN 0.568 nan 8.190 nan 0.000 0.430 79 L N 3.048 124.424 121.223 0.254 0.000 2.349 79 L HA 0.510 4.850 4.340 0.000 0.000 0.275 79 L C 0.233 177.107 176.870 0.006 0.000 1.115 79 L CA 0.293 55.200 54.840 0.113 0.000 0.820 79 L CB 0.881 43.001 42.059 0.101 0.000 1.135 79 L HN 0.964 nan 8.230 nan 0.000 0.445 80 N N 3.037 121.683 118.700 -0.090 0.000 2.437 80 N HA 0.023 4.763 4.740 0.000 0.000 0.243 80 N C 0.705 176.148 175.510 -0.111 0.000 1.041 80 N CA 0.127 53.138 53.050 -0.066 0.000 0.940 80 N CB 0.581 39.031 38.487 -0.062 0.000 1.133 80 N HN 0.796 nan 8.380 nan 0.000 0.506 81 E N 2.884 122.990 120.200 -0.157 0.000 2.333 81 E HA -0.209 4.141 4.350 0.000 0.000 0.198 81 E C -0.226 176.025 176.600 -0.582 0.000 1.007 81 E CA 1.233 57.412 56.400 -0.368 0.000 0.845 81 E CB 0.052 29.470 29.700 -0.470 0.000 0.766 81 E HN 0.691 nan 8.360 nan 0.000 0.507 82 Y N 0.936 121.248 120.300 0.020 0.000 2.681 82 Y HA 0.209 4.759 4.550 0.000 0.000 0.267 82 Y C -0.072 175.896 175.900 0.113 0.000 1.166 82 Y CA -0.635 57.502 58.100 0.060 0.000 1.209 82 Y CB 0.116 38.626 38.460 0.083 0.000 1.161 82 Y HN -0.039 nan 8.280 nan 0.000 0.534 83 R N -1.251 119.304 120.500 0.093 0.000 2.566 83 R HA -0.147 4.194 4.340 0.000 0.000 0.273 83 R C -0.127 176.308 176.300 0.226 0.000 0.981 83 R CA 0.076 56.214 56.100 0.064 0.000 1.091 83 R CB 0.205 30.429 30.300 -0.127 0.000 0.924 83 R HN 0.264 nan 8.270 nan 0.000 0.411 84 W N 1.878 123.114 121.300 -0.106 0.000 2.595 84 W HA -0.086 4.574 4.660 0.000 0.000 0.257 84 W C 1.532 177.976 176.519 -0.125 0.000 1.267 84 W CA 0.664 57.945 57.345 -0.106 0.000 1.300 84 W CB -0.652 28.728 29.460 -0.134 0.000 1.120 84 W HN 0.764 nan 8.180 nan 0.000 0.618 85 N N 0.916 119.640 118.700 0.040 0.000 2.567 85 N HA -0.103 4.637 4.740 0.000 0.000 0.195 85 N C 1.008 176.427 175.510 -0.151 0.000 1.242 85 N CA 0.595 53.581 53.050 -0.108 0.000 0.884 85 N CB -0.389 37.947 38.487 -0.252 0.000 1.007 85 N HN 0.198 nan 8.380 nan 0.000 0.450 86 K N 0.045 120.399 120.400 -0.076 0.000 2.228 86 K HA 0.006 4.326 4.320 0.000 0.000 0.202 86 K C 1.648 178.230 176.600 -0.030 0.000 1.051 86 K CA 1.142 57.394 56.287 -0.058 0.000 0.960 86 K CB 0.360 32.841 32.500 -0.032 0.000 0.743 86 K HN 0.255 nan 8.250 nan 0.000 0.458 87 V N -4.247 115.646 119.914 -0.035 0.000 3.548 87 V HA 0.453 4.573 4.120 0.000 0.000 0.279 87 V C 0.222 176.311 176.094 -0.008 0.000 1.446 87 V CA -0.253 62.026 62.300 -0.035 0.000 1.023 87 V CB 0.574 32.344 31.823 -0.088 0.000 0.820 87 V HN 0.029 nan 8.190 nan 0.000 0.438 88 A N 0.449 123.275 122.820 0.010 0.000 2.527 88 A HA 0.724 5.044 4.320 0.000 0.000 0.293 88 A C -0.993 176.634 177.584 0.073 0.000 1.117 88 A CA -0.787 51.281 52.037 0.052 0.000 0.723 88 A CB 1.086 20.108 19.000 0.036 0.000 1.313 88 A HN 0.210 nan 8.150 nan 0.000 0.411 89 N N 0.856 119.630 118.700 0.124 0.000 2.406 89 N HA 0.355 5.095 4.740 0.000 0.000 0.251 89 N C -0.922 174.583 175.510 -0.009 0.000 1.069 89 N CA 0.074 53.197 53.050 0.122 0.000 0.947 89 N CB 1.406 40.057 38.487 0.272 0.000 1.111 89 N HN 0.335 nan 8.380 nan 0.000 0.497 90 V N 3.418 123.296 119.914 -0.059 0.000 2.383 90 V HA 0.249 4.369 4.120 0.000 0.000 0.275 90 V C 0.114 175.988 176.094 -0.366 0.000 1.036 90 V CA -0.803 61.352 62.300 -0.241 0.000 0.889 90 V CB 1.276 32.906 31.823 -0.322 0.000 0.985 90 V HN 0.398 nan 8.190 nan 0.000 0.459 91 L N 6.808 127.762 121.223 -0.449 0.000 2.294 91 L HA 0.619 4.959 4.340 0.000 0.000 0.283 91 L C -0.848 175.779 176.870 -0.405 0.000 1.015 91 L CA 0.028 54.618 54.840 -0.417 0.000 0.831 91 L CB 0.626 42.303 42.059 -0.637 0.000 1.217 91 L HN 0.426 nan 8.230 nan 0.000 0.420 92 F N 5.884 125.841 119.950 0.012 0.000 2.411 92 F HA 0.466 4.993 4.527 0.000 0.000 0.355 92 F C -0.101 175.684 175.800 -0.026 0.000 1.117 92 F CA -0.464 57.578 58.000 0.069 0.000 1.139 92 F CB 1.275 40.346 39.000 0.119 0.000 1.120 92 F HN 0.304 nan 8.300 nan 0.000 0.493 93 L N 4.371 125.615 121.223 0.034 0.000 2.305 93 L HA 0.465 4.805 4.340 0.000 0.000 0.284 93 L C -0.799 176.037 176.870 -0.056 0.000 1.013 93 L CA -0.562 54.173 54.840 -0.174 0.000 0.819 93 L CB 0.798 42.592 42.059 -0.442 0.000 1.227 93 L HN 0.381 nan 8.230 nan 0.000 0.417 94 D N 3.020 123.436 120.400 0.026 0.000 2.339 94 D HA 0.392 5.032 4.640 0.000 0.000 0.256 94 D C -0.519 175.765 176.300 -0.026 0.000 1.214 94 D CA 0.557 54.599 54.000 0.071 0.000 0.877 94 D CB 0.995 41.906 40.800 0.185 0.000 1.111 94 D HN 0.481 nan 8.370 nan 0.000 0.478 95 S N 2.731 118.390 115.700 -0.069 0.000 2.537 95 S HA 0.619 5.089 4.470 0.000 0.000 0.270 95 S C -2.855 171.660 174.600 -0.142 0.000 1.142 95 S CA -1.200 56.913 58.200 -0.145 0.000 0.870 95 S CB 1.814 64.844 63.200 -0.284 0.000 1.112 95 S HN 0.087 nan 8.310 nan 0.000 0.466 96 P HA 0.423 nan 4.420 nan 0.000 0.293 96 P C -0.731 176.560 177.300 -0.015 0.000 1.304 96 P CA -0.473 62.583 63.100 -0.074 0.000 0.767 96 P CB 0.170 31.849 31.700 -0.036 0.000 1.247 97 A N -0.746 122.077 122.820 0.004 0.000 2.580 97 A HA 0.355 4.675 4.320 0.000 0.000 0.244 97 A C 1.349 178.959 177.584 0.044 0.000 1.045 97 A CA 1.119 53.172 52.037 0.028 0.000 0.761 97 A CB -1.825 17.184 19.000 0.015 0.000 0.962 97 A HN 0.904 nan 8.150 nan 0.000 0.512 98 G N 1.088 109.934 108.800 0.078 0.000 2.253 98 G HA2 -0.113 3.847 3.960 0.000 0.000 0.209 98 G HA3 -0.113 3.847 3.960 0.000 0.000 0.209 98 G C 0.143 175.061 174.900 0.030 0.000 0.997 98 G CA -0.015 45.119 45.100 0.057 0.000 0.640 98 G HN 1.399 nan 8.290 nan 0.000 0.496 99 V N 1.441 121.374 119.914 0.031 0.000 2.481 99 V HA 0.693 4.813 4.120 0.000 0.000 0.286 99 V C 1.602 177.694 176.094 -0.004 0.000 1.042 99 V CA 0.871 63.177 62.300 0.009 0.000 0.928 99 V CB 0.671 32.504 31.823 0.017 0.000 0.986 99 V HN 1.974 nan 8.190 nan 0.000 0.462 100 G N 4.533 113.277 108.800 -0.092 0.000 2.601 100 G HA2 -0.336 3.624 3.960 0.000 0.000 0.306 100 G HA3 -0.336 3.624 3.960 0.000 0.000 0.306 100 G C 0.289 174.962 174.900 -0.379 0.000 1.172 100 G CA 1.103 46.054 45.100 -0.249 0.000 0.966 100 G HN 0.601 nan 8.290 nan 0.000 0.542 101 F N 2.840 122.752 119.950 -0.062 0.000 2.704 101 F HA 0.439 4.966 4.527 0.000 0.000 0.304 101 F C 1.747 177.709 175.800 0.270 0.000 1.094 101 F CA 0.454 58.401 58.000 -0.090 0.000 1.275 101 F CB 0.589 39.126 39.000 -0.771 0.000 1.073 101 F HN 0.234 nan 8.300 nan 0.000 0.586 102 S N 0.889 116.812 115.700 0.371 0.000 2.572 102 S HA 0.323 4.793 4.470 0.000 0.000 0.279 102 S C -0.662 174.151 174.600 0.355 0.000 1.341 102 S CA -0.151 58.274 58.200 0.375 0.000 1.043 102 S CB 0.191 63.505 63.200 0.190 0.000 0.887 102 S HN 0.349 nan 8.310 nan 0.000 0.516 103 Y N -1.030 119.431 120.300 0.268 0.000 2.615 103 Y HA 0.800 5.350 4.550 0.000 0.000 0.341 103 Y C -0.525 175.449 175.900 0.123 0.000 1.089 103 Y CA -1.092 57.103 58.100 0.159 0.000 1.049 103 Y CB 1.260 39.798 38.460 0.130 0.000 1.296 103 Y HN 0.493 nan 8.280 nan 0.000 0.470 104 T N 1.002 115.715 114.554 0.265 0.000 2.893 104 T HA 0.337 4.687 4.350 0.000 0.000 0.293 104 T C -0.243 174.616 174.700 0.266 0.000 1.027 104 T CA -0.653 61.546 62.100 0.166 0.000 0.988 104 T CB 1.008 69.935 68.868 0.098 0.000 1.043 104 T HN 0.778 nan 8.240 nan 0.000 0.461 105 N N 1.810 120.641 118.700 0.218 0.000 2.446 105 N HA 0.087 4.827 4.740 0.000 0.000 0.179 105 N C 0.136 175.722 175.510 0.127 0.000 1.054 105 N CA 0.585 53.746 53.050 0.186 0.000 0.905 105 N CB 0.339 38.923 38.487 0.163 0.000 0.973 105 N HN 0.568 nan 8.380 nan 0.000 0.448 106 T N 0.457 115.080 114.554 0.115 0.000 2.832 106 T HA 0.146 4.496 4.350 0.000 0.000 0.313 106 T C 1.247 176.018 174.700 0.117 0.000 1.035 106 T CA -0.465 61.696 62.100 0.101 0.000 0.950 106 T CB 1.142 70.063 68.868 0.088 0.000 0.984 106 T HN 0.123 nan 8.240 nan 0.000 0.486 107 S N 2.586 118.361 115.700 0.125 0.000 2.402 107 S HA -0.204 4.266 4.470 0.000 0.000 0.233 107 S C 2.328 177.070 174.600 0.236 0.000 1.030 107 S CA 1.374 59.672 58.200 0.163 0.000 1.003 107 S CB -0.573 62.721 63.200 0.158 0.000 0.813 107 S HN 0.759 nan 8.310 nan 0.000 0.477 108 S N 1.838 117.661 115.700 0.204 0.000 2.474 108 S HA -0.136 4.334 4.470 0.000 0.000 0.235 108 S C 1.311 176.053 174.600 0.236 0.000 0.997 108 S CA 0.993 59.352 58.200 0.265 0.000 0.949 108 S CB -0.596 62.687 63.200 0.139 0.000 0.766 108 S HN 0.342 nan 8.310 nan 0.000 0.517 109 D N 1.871 122.362 120.400 0.152 0.000 2.149 109 D HA -0.068 4.572 4.640 0.000 0.000 0.194 109 D C 1.587 177.932 176.300 0.075 0.000 1.001 109 D CA 0.992 55.055 54.000 0.106 0.000 0.849 109 D CB -0.373 40.478 40.800 0.085 0.000 0.939 109 D HN 0.421 nan 8.370 nan 0.000 0.449 110 I N -0.071 120.519 120.570 0.034 0.000 3.176 110 I HA -0.214 3.956 4.170 0.000 0.000 0.275 110 I C 0.010 175.940 176.117 -0.311 0.000 1.298 110 I CA 0.698 61.920 61.300 -0.129 0.000 1.445 110 I CB -0.038 37.855 38.000 -0.179 0.000 1.075 110 I HN -0.019 nan 8.210 nan 0.000 0.482 111 Y N -0.113 120.215 120.300 0.046 0.000 2.723 111 Y HA 0.167 4.717 4.550 0.000 0.000 0.374 111 Y C 0.908 176.836 175.900 0.048 0.000 1.062 111 Y CA -0.731 57.395 58.100 0.043 0.000 1.321 111 Y CB 0.022 38.505 38.460 0.037 0.000 1.405 111 Y HN -0.015 nan 8.280 nan 0.000 0.583 112 D N -0.222 120.325 120.400 0.244 0.000 2.137 112 D HA -0.151 4.489 4.640 0.000 0.000 0.202 112 D C 1.987 178.404 176.300 0.195 0.000 0.970 112 D CA 1.045 55.208 54.000 0.273 0.000 0.837 112 D CB 0.173 41.120 40.800 0.244 0.000 0.981 112 D HN 0.300 nan 8.370 nan 0.000 0.475 113 N N 0.821 119.626 118.700 0.175 0.000 2.043 113 N HA -0.148 4.592 4.740 0.000 0.000 0.193 113 N C 1.699 177.386 175.510 0.294 0.000 1.037 113 N CA 0.971 54.149 53.050 0.213 0.000 0.851 113 N CB -0.039 38.560 38.487 0.186 0.000 1.027 113 N HN 0.038 nan 8.380 nan 0.000 0.422 114 R N -0.144 120.479 120.500 0.205 0.000 2.075 114 R HA -0.049 4.291 4.340 0.000 0.000 0.232 114 R C 1.750 178.143 176.300 0.155 0.000 1.126 114 R CA 1.532 57.743 56.100 0.184 0.000 0.963 114 R CB -0.533 29.840 30.300 0.121 0.000 0.858 114 R HN 0.282 nan 8.270 nan 0.000 0.435 115 T N 0.715 115.339 114.554 0.117 0.000 2.665 115 T HA -0.195 4.155 4.350 0.000 0.000 0.268 115 T C 1.770 176.471 174.700 0.002 0.000 1.035 115 T CA 1.722 63.843 62.100 0.035 0.000 1.151 115 T CB -0.252 68.631 68.868 0.024 0.000 0.862 115 T HN 0.434 nan 8.240 nan 0.000 0.438 116 A N 0.913 123.750 122.820 0.028 0.000 1.897 116 A HA -0.113 4.207 4.320 0.000 0.000 0.215 116 A C 2.119 179.662 177.584 -0.069 0.000 1.181 116 A CA 1.123 53.130 52.037 -0.050 0.000 0.620 116 A CB -0.707 18.226 19.000 -0.112 0.000 0.821 116 A HN 0.551 nan 8.150 nan 0.000 0.443 117 H N -0.247 118.870 119.070 0.078 0.000 2.389 117 H HA -0.099 4.457 4.556 0.000 0.000 0.299 117 H C 1.299 176.717 175.328 0.149 0.000 1.081 117 H CA 1.722 57.834 56.048 0.107 0.000 1.345 117 H CB -0.069 29.735 29.762 0.070 0.000 1.393 117 H HN 0.423 nan 8.280 nan 0.000 0.520 118 D N -0.172 120.358 120.400 0.217 0.000 2.219 118 D HA -0.071 4.569 4.640 0.000 0.000 0.205 118 D C 2.192 178.591 176.300 0.165 0.000 0.970 118 D CA 0.615 54.719 54.000 0.173 0.000 0.851 118 D CB -0.019 40.846 40.800 0.108 0.000 0.943 118 D HN 0.120 nan 8.370 nan 0.000 0.488 119 S N -0.527 115.240 115.700 0.111 0.000 2.387 119 S HA -0.140 4.331 4.470 0.000 0.000 0.226 119 S C 1.713 176.420 174.600 0.179 0.000 1.026 119 S CA 0.290 58.542 58.200 0.088 0.000 0.972 119 S CB -0.188 62.996 63.200 -0.026 0.000 0.814 119 S HN 0.352 nan 8.310 nan 0.000 0.477 120 Y N 2.429 122.769 120.300 0.066 0.000 2.200 120 Y HA -0.092 4.458 4.550 0.000 0.000 0.290 120 Y C 2.366 178.335 175.900 0.114 0.000 1.137 120 Y CA 0.988 59.131 58.100 0.073 0.000 1.163 120 Y CB -0.755 37.715 38.460 0.016 0.000 0.988 120 Y HN 0.214 nan 8.280 nan 0.000 0.518 121 A N 0.080 123.026 122.820 0.209 0.000 1.877 121 A HA -0.236 4.084 4.320 0.000 0.000 0.216 121 A C 2.212 179.825 177.584 0.047 0.000 1.186 121 A CA 1.611 53.721 52.037 0.122 0.000 0.620 121 A CB -1.656 17.455 19.000 0.186 0.000 0.822 121 A HN 0.660 nan 8.150 nan 0.000 0.443 122 F N 0.663 120.607 119.950 -0.010 0.000 2.091 122 F HA -0.236 4.291 4.527 0.000 0.000 0.299 122 F C 1.906 177.678 175.800 -0.046 0.000 1.103 122 F CA 2.042 60.036 58.000 -0.010 0.000 1.228 122 F CB -0.296 38.688 39.000 -0.028 0.000 0.984 122 F HN 0.167 nan 8.300 nan 0.000 0.477 123 L N -0.020 121.191 121.223 -0.021 0.000 1.994 123 L HA -0.223 4.117 4.340 0.000 0.000 0.208 123 L C 2.905 179.721 176.870 -0.091 0.000 1.071 123 L CA 1.279 56.035 54.840 -0.140 0.000 0.745 123 L CB -1.286 40.724 42.059 -0.080 0.000 0.892 123 L HN 0.300 nan 8.230 nan 0.000 0.431 124 A N -0.017 122.670 122.820 -0.221 0.000 1.873 124 A HA -0.260 4.060 4.320 0.000 0.000 0.218 124 A C 2.258 179.804 177.584 -0.062 0.000 1.193 124 A CA 1.958 53.901 52.037 -0.156 0.000 0.629 124 A CB -0.416 18.437 19.000 -0.245 0.000 0.826 124 A HN 0.213 nan 8.150 nan 0.000 0.447 125 K N -1.440 118.887 120.400 -0.121 0.000 2.057 125 K HA -0.160 4.160 4.320 0.000 0.000 0.207 125 K C 1.516 178.005 176.600 -0.184 0.000 1.049 125 K CA 1.222 57.434 56.287 -0.125 0.000 0.931 125 K CB -0.858 31.576 32.500 -0.110 0.000 0.714 125 K HN 0.743 nan 8.250 nan 0.000 0.440 126 W N 0.436 121.386 121.300 -0.583 0.000 2.338 126 W HA -0.195 4.465 4.660 0.000 0.000 0.304 126 W C 1.651 177.911 176.519 -0.432 0.000 1.212 126 W CA 1.494 58.410 57.345 -0.716 0.000 1.264 126 W CB -0.363 28.335 29.460 -1.269 0.000 1.142 126 W HN 0.004 nan 8.180 nan 0.000 0.512 127 F N 0.858 120.721 119.950 -0.145 0.000 2.293 127 F HA -0.172 4.355 4.527 0.000 0.000 0.300 127 F C 2.396 178.035 175.800 -0.267 0.000 1.086 127 F CA 1.630 59.498 58.000 -0.219 0.000 1.375 127 F CB -0.671 38.212 39.000 -0.195 0.000 1.045 127 F HN -0.163 nan 8.300 nan 0.000 0.516 128 E N -0.163 120.015 120.200 -0.037 0.000 2.152 128 E HA -0.171 4.179 4.350 0.000 0.000 0.192 128 E C 2.263 178.771 176.600 -0.154 0.000 0.983 128 E CA 0.612 56.964 56.400 -0.079 0.000 0.818 128 E CB -0.382 29.278 29.700 -0.067 0.000 0.758 128 E HN 0.400 nan 8.360 nan 0.000 0.467 129 R N -0.499 119.847 120.500 -0.257 0.000 2.153 129 R HA -0.022 4.318 4.340 0.000 0.000 0.218 129 R C 0.197 176.135 176.300 -0.604 0.000 1.072 129 R CA 0.625 56.508 56.100 -0.361 0.000 0.990 129 R CB 0.137 30.221 30.300 -0.361 0.000 0.889 129 R HN -0.041 nan 8.270 nan 0.000 0.452 130 F N 1.212 120.708 119.950 -0.758 0.000 2.530 130 F HA 0.376 4.903 4.527 0.000 0.000 0.318 130 F C -1.731 173.732 175.800 -0.561 0.000 1.356 130 F CA -2.536 54.943 58.000 -0.869 0.000 1.135 130 F CB 1.865 39.945 39.000 -1.533 0.000 1.315 130 F HN -0.018 nan 8.300 nan 0.000 0.549 131 P HA -0.231 nan 4.420 nan 0.000 0.223 131 P C 1.335 178.656 177.300 0.034 0.000 1.144 131 P CA 1.620 64.713 63.100 -0.012 0.000 0.783 131 P CB -0.230 31.471 31.700 0.001 0.000 0.771 132 H N -2.672 116.340 119.070 -0.098 0.000 2.561 132 H HA -0.025 4.531 4.556 0.000 0.000 0.278 132 H C 0.911 176.164 175.328 -0.124 0.000 1.014 132 H CA 0.548 56.522 56.048 -0.123 0.000 1.211 132 H CB -1.339 28.289 29.762 -0.224 0.000 1.365 132 H HN 0.206 nan 8.280 nan 0.000 0.594 133 Y N 1.640 121.811 120.300 -0.214 0.000 2.466 133 Y HA 0.167 4.717 4.550 0.000 0.000 0.272 133 Y C 1.159 177.161 175.900 0.169 0.000 1.169 133 Y CA -0.391 57.715 58.100 0.009 0.000 1.285 133 Y CB 0.425 38.877 38.460 -0.014 0.000 1.078 133 Y HN 0.042 nan 8.280 nan 0.000 0.523 138 R N 2.588 123.206 120.500 0.197 0.000 2.679 138 R HA 0.167 4.507 4.340 0.000 0.000 0.268 138 R C -0.553 175.879 176.300 0.220 0.000 1.044 138 R CA 0.153 56.397 56.100 0.240 0.000 1.105 138 R CB 0.057 30.575 30.300 0.364 0.000 0.989 138 R HN -0.049 nan 8.270 nan 0.000 0.447 139 D N 2.459 122.973 120.400 0.190 0.000 2.487 139 D HA 0.040 4.681 4.640 0.000 0.000 0.243 139 D C -0.782 175.607 176.300 0.149 0.000 1.154 139 D CA 0.738 54.802 54.000 0.107 0.000 0.876 139 D CB 0.045 40.930 40.800 0.142 0.000 1.161 139 D HN 0.249 nan 8.370 nan 0.000 0.478 140 F N 3.311 123.116 119.950 -0.242 0.000 2.551 140 F HA 0.479 5.006 4.527 0.000 0.000 0.316 140 F C -1.640 173.885 175.800 -0.459 0.000 1.089 140 F CA -0.841 57.056 58.000 -0.172 0.000 0.915 140 F CB 1.006 40.006 39.000 0.000 0.000 1.186 140 F HN 0.191 nan 8.300 nan 0.000 0.456 141 Y N 5.095 124.989 120.300 -0.677 0.000 2.545 141 Y HA 0.710 5.260 4.550 0.000 0.000 0.348 141 Y C -0.702 174.744 175.900 -0.757 0.000 1.002 141 Y CA -1.178 56.586 58.100 -0.561 0.000 1.039 141 Y CB 1.961 40.297 38.460 -0.206 0.000 1.271 141 Y HN 0.394 nan 8.280 nan 0.000 0.467 142 I N 1.948 122.370 120.570 -0.247 0.000 2.465 142 I HA 0.829 4.999 4.170 0.000 0.000 0.291 142 I C -0.639 175.483 176.117 0.009 0.000 1.014 142 I CA -0.774 60.410 61.300 -0.194 0.000 1.093 142 I CB 1.862 39.748 38.000 -0.190 0.000 1.267 142 I HN 0.721 nan 8.210 nan 0.000 0.431 143 A N 3.917 126.722 122.820 -0.025 0.000 2.556 143 A HA 1.015 5.335 4.320 0.000 0.000 0.294 143 A C -0.580 176.701 177.584 -0.505 0.000 1.091 143 A CA -0.377 51.651 52.037 -0.015 0.000 0.704 143 A CB 2.037 21.222 19.000 0.308 0.000 1.300 143 A HN 0.924 nan 8.150 nan 0.000 0.406 144 G N -0.329 108.001 108.800 -0.783 0.000 2.430 144 G HA2 0.608 4.568 3.960 0.000 0.000 0.300 144 G HA3 0.608 4.568 3.960 0.000 0.000 0.300 144 G C -1.464 173.058 174.900 -0.629 0.000 1.330 144 G CA 0.050 44.363 45.100 -1.311 0.000 0.813 144 G HN 1.250 nan 8.290 nan 0.000 0.487 145 E N -1.078 118.879 120.200 -0.406 0.000 2.433 145 E HA 0.732 5.082 4.350 0.000 0.000 0.273 145 E C 0.489 177.015 176.600 -0.123 0.000 0.950 145 E CA -0.085 56.244 56.400 -0.119 0.000 0.796 145 E CB 1.803 31.554 29.700 0.086 0.000 1.330 145 E HN 1.299 nan 8.360 nan 0.000 0.455 146 S N -0.191 115.454 115.700 -0.092 0.000 4.139 146 S HA -0.382 4.089 4.470 0.000 0.000 0.603 146 S C 0.913 175.395 174.600 -0.196 0.000 1.897 146 S CA 1.400 59.541 58.200 -0.098 0.000 4.241 146 S CB -1.640 61.542 63.200 -0.031 0.000 0.221 146 S HN 0.843 nan 8.310 nan 0.000 0.488 147 Y N 2.397 122.515 120.300 -0.303 0.000 2.403 147 Y HA 0.174 4.724 4.550 0.000 0.000 0.291 147 Y C 2.301 177.817 175.900 -0.640 0.000 1.143 147 Y CA 1.877 59.674 58.100 -0.506 0.000 1.257 147 Y CB -0.786 37.355 38.460 -0.531 0.000 0.984 147 Y HN 0.548 nan 8.280 nan 0.000 0.550 148 A N -0.352 122.202 122.820 -0.444 0.000 2.259 148 A HA -0.034 4.286 4.320 0.000 0.000 0.212 148 A C 2.399 179.787 177.584 -0.326 0.000 1.178 148 A CA 1.110 52.955 52.037 -0.320 0.000 0.734 148 A CB -1.435 17.471 19.000 -0.157 0.000 0.774 148 A HN 0.541 nan 8.150 nan 0.000 0.481 149 G N -1.624 106.954 108.800 -0.369 0.000 2.470 149 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 149 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 149 G C 1.368 176.123 174.900 -0.241 0.000 1.121 149 G CA 1.021 45.963 45.100 -0.262 0.000 0.766 149 G HN 0.788 nan 8.290 nan 0.000 0.553 150 H N -1.584 117.084 119.070 -0.670 0.000 2.320 150 H HA 0.029 4.585 4.556 0.000 0.000 0.309 150 H C 2.376 177.501 175.328 -0.339 0.000 1.057 150 H CA 0.708 56.394 56.048 -0.603 0.000 1.374 150 H CB 0.179 29.366 29.762 -0.960 0.000 1.421 150 H HN 0.265 nan 8.280 nan 0.000 0.532 151 Y N 0.988 121.162 120.300 -0.210 0.000 2.114 151 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 151 Y C 2.690 178.446 175.900 -0.239 0.000 1.165 151 Y CA 0.722 58.719 58.100 -0.172 0.000 1.148 151 Y CB -1.126 37.253 38.460 -0.135 0.000 0.972 151 Y HN -0.027 nan 8.280 nan 0.000 0.504 152 V N 1.290 121.124 119.914 -0.133 0.000 2.220 152 V HA -0.244 3.876 4.120 0.000 0.000 0.246 152 V C -0.146 175.630 176.094 -0.529 0.000 1.049 152 V CA 2.637 64.756 62.300 -0.302 0.000 1.003 152 V CB -1.904 29.734 31.823 -0.309 0.000 0.634 152 V HN 0.276 nan 8.190 nan 0.000 0.444 153 P HA -0.127 nan 4.420 nan 0.000 0.219 153 P C 1.426 178.483 177.300 -0.404 0.000 1.150 153 P CA 1.338 63.937 63.100 -0.835 0.000 0.814 153 P CB 0.025 31.320 31.700 -0.676 0.000 0.787 154 E N -0.457 119.574 120.200 -0.282 0.000 2.072 154 E HA -0.147 4.203 4.350 0.000 0.000 0.191 154 E C 1.979 178.493 176.600 -0.144 0.000 0.985 154 E CA 0.670 56.962 56.400 -0.179 0.000 0.801 154 E CB -0.625 29.007 29.700 -0.113 0.000 0.750 154 E HN 0.100 nan 8.360 nan 0.000 0.452 155 L N 0.710 121.856 121.223 -0.129 0.000 2.056 155 L HA -0.095 4.245 4.340 0.000 0.000 0.207 155 L C 2.087 178.939 176.870 -0.029 0.000 1.078 155 L CA 1.645 56.447 54.840 -0.064 0.000 0.749 155 L CB -0.403 41.636 42.059 -0.034 0.000 0.901 155 L HN -0.087 nan 8.230 nan 0.000 0.433 156 S N -0.623 115.011 115.700 -0.110 0.000 2.370 156 S HA -0.284 4.186 4.470 0.000 0.000 0.226 156 S C 1.861 176.469 174.600 0.013 0.000 1.033 156 S CA 1.613 59.782 58.200 -0.052 0.000 1.011 156 S CB -0.370 62.726 63.200 -0.173 0.000 0.852 156 S HN 0.651 nan 8.310 nan 0.000 0.457 157 Q N 0.602 120.372 119.800 -0.050 0.000 2.119 157 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 157 Q C 2.113 178.130 176.000 0.027 0.000 0.972 157 Q CA 0.956 56.764 55.803 0.009 0.000 0.847 157 Q CB -0.169 28.542 28.738 -0.045 0.000 0.903 157 Q HN 0.480 nan 8.270 nan 0.000 0.433 158 L N 0.006 121.197 121.223 -0.053 0.000 1.994 158 L HA -0.193 4.147 4.340 0.000 0.000 0.208 158 L C 2.505 179.327 176.870 -0.080 0.000 1.071 158 L CA 1.044 55.794 54.840 -0.149 0.000 0.745 158 L CB -0.593 41.313 42.059 -0.256 0.000 0.892 158 L HN 0.157 nan 8.230 nan 0.000 0.431 159 V N -0.448 119.533 119.914 0.112 0.000 2.282 159 V HA -0.384 3.736 4.120 0.000 0.000 0.249 159 V C 2.527 178.725 176.094 0.174 0.000 1.057 159 V CA 2.202 64.658 62.300 0.261 0.000 1.032 159 V CB -0.919 31.096 31.823 0.320 0.000 0.645 159 V HN 0.572 nan 8.190 nan 0.000 0.447 160 H N 0.488 119.596 119.070 0.062 0.000 2.319 160 H HA -0.181 4.375 4.556 0.000 0.000 0.299 160 H C 2.586 177.922 175.328 0.013 0.000 1.092 160 H CA 2.203 58.276 56.048 0.041 0.000 1.302 160 H CB 0.119 29.900 29.762 0.031 0.000 1.373 160 H HN 0.296 nan 8.280 nan 0.000 0.497 161 R N 0.352 120.790 120.500 -0.103 0.000 2.148 161 R HA -0.074 4.266 4.340 0.000 0.000 0.223 161 R C 2.823 179.020 176.300 -0.171 0.000 1.088 161 R CA 1.016 56.995 56.100 -0.201 0.000 0.985 161 R CB -0.024 30.233 30.300 -0.071 0.000 0.880 161 R HN 0.398 nan 8.270 nan 0.000 0.451 162 S N 0.387 116.007 115.700 -0.135 0.000 2.419 162 S HA -0.156 4.314 4.470 0.000 0.000 0.235 162 S C 0.977 175.547 174.600 -0.051 0.000 1.019 162 S CA 1.169 59.301 58.200 -0.113 0.000 0.982 162 S CB 0.004 63.174 63.200 -0.050 0.000 0.789 162 S HN 0.118 nan 8.310 nan 0.000 0.490 163 K N 0.751 121.107 120.400 -0.074 0.000 3.088 163 K HA -0.125 4.195 4.320 0.000 0.000 0.273 163 K C -0.182 176.409 176.600 -0.016 0.000 1.111 163 K CA 0.894 57.145 56.287 -0.061 0.000 0.803 163 K CB -2.967 29.486 32.500 -0.078 0.000 1.226 163 K HN 0.834 nan 8.250 nan 0.000 0.485 164 N N 0.961 119.670 118.700 0.016 0.000 2.416 164 N HA 0.067 4.807 4.740 0.000 0.000 0.265 164 N C -0.942 174.531 175.510 -0.063 0.000 1.195 164 N CA -1.550 51.496 53.050 -0.007 0.000 0.943 164 N CB 1.441 39.942 38.487 0.023 0.000 1.115 164 N HN 0.131 nan 8.380 nan 0.000 0.481 165 P HA -0.108 nan 4.420 nan 0.000 0.221 165 P C 1.322 178.554 177.300 -0.113 0.000 1.150 165 P CA 0.827 63.913 63.100 -0.025 0.000 0.800 165 P CB 0.127 31.842 31.700 0.026 0.000 0.787 166 V N -3.133 116.576 119.914 -0.343 0.000 3.129 166 V HA 0.078 4.198 4.120 0.000 0.000 0.259 166 V C 1.287 176.887 176.094 -0.822 0.000 1.116 166 V CA 0.526 62.380 62.300 -0.743 0.000 1.127 166 V CB -1.125 30.169 31.823 -0.881 0.000 0.742 166 V HN -0.088 nan 8.190 nan 0.000 0.474 167 I N 2.704 122.913 120.570 -0.602 0.000 2.291 167 I HA 0.322 4.492 4.170 0.000 0.000 0.290 167 I C 0.114 176.139 176.117 -0.154 0.000 1.050 167 I CA -0.128 60.850 61.300 -0.536 0.000 1.245 167 I CB 0.360 38.125 38.000 -0.391 0.000 1.405 167 I HN 0.094 nan 8.210 nan 0.000 0.478 168 N N 6.767 125.436 118.700 -0.052 0.000 3.124 168 N HA 0.093 4.833 4.740 0.000 0.000 0.284 168 N C -0.509 175.066 175.510 0.108 0.000 1.209 168 N CA -0.514 52.572 53.050 0.059 0.000 1.149 168 N CB 0.099 38.636 38.487 0.084 0.000 1.434 168 N HN 0.499 nan 8.380 nan 0.000 0.529 169 L N 2.158 123.475 121.223 0.158 0.000 2.597 169 L HA 0.076 4.416 4.340 0.000 0.000 0.271 169 L C 0.944 177.779 176.870 -0.059 0.000 1.157 169 L CA 0.837 55.761 54.840 0.141 0.000 0.928 169 L CB 0.336 42.525 42.059 0.217 0.000 1.216 169 L HN 0.338 nan 8.230 nan 0.000 0.481 170 K N 3.956 124.148 120.400 -0.345 0.000 2.354 170 K HA 0.454 4.774 4.320 0.000 0.000 0.194 170 K C 0.620 177.149 176.600 -0.118 0.000 1.045 170 K CA 0.481 56.586 56.287 -0.303 0.000 1.026 170 K CB 0.762 32.965 32.500 -0.495 0.000 0.866 170 K HN 0.831 nan 8.250 nan 0.000 0.530 171 G N 1.469 110.224 108.800 -0.074 0.000 2.327 171 G HA2 0.303 4.263 3.960 0.000 0.000 0.291 171 G HA3 0.303 4.263 3.960 0.000 0.000 0.291 171 G C -1.961 173.090 174.900 0.251 0.000 1.290 171 G CA -0.961 44.209 45.100 0.116 0.000 0.857 171 G HN 0.090 nan 8.290 nan 0.000 0.520 172 F N -1.696 118.290 119.950 0.061 0.000 2.645 172 F HA 0.914 5.441 4.527 0.000 0.000 0.310 172 F C -0.777 175.023 175.800 -0.000 0.000 1.102 172 F CA -1.557 56.450 58.000 0.011 0.000 0.952 172 F CB 2.173 41.143 39.000 -0.050 0.000 1.326 172 F HN 0.724 nan 8.300 nan 0.000 0.456 173 M N 3.327 123.072 119.600 0.242 0.000 2.386 173 M HA 0.758 5.238 4.480 0.000 0.000 0.293 173 M C -2.313 174.111 176.300 0.206 0.000 1.120 173 M CA -0.693 54.680 55.300 0.121 0.000 0.909 173 M CB 2.162 34.813 32.600 0.085 0.000 1.661 173 M HN 0.621 nan 8.290 nan 0.000 0.452 174 V N 3.497 123.507 119.914 0.161 0.000 2.495 174 V HA 0.794 4.914 4.120 0.000 0.000 0.298 174 V C 0.198 176.331 176.094 0.065 0.000 1.031 174 V CA -0.560 61.797 62.300 0.095 0.000 0.871 174 V CB 1.835 33.723 31.823 0.108 0.000 0.988 174 V HN 0.973 nan 8.190 nan 0.000 0.432 175 G N 2.227 111.065 108.800 0.062 0.000 2.416 175 G HA2 0.497 4.457 3.960 0.000 0.000 0.324 175 G HA3 0.497 4.457 3.960 0.000 0.000 0.324 175 G C -0.056 174.859 174.900 0.024 0.000 1.194 175 G CA -0.675 44.478 45.100 0.088 0.000 0.922 175 G HN 0.835 nan 8.290 nan 0.000 0.467 176 N N -0.379 118.320 118.700 -0.002 0.000 2.698 176 N HA -0.145 4.595 4.740 0.000 0.000 0.258 176 N C 0.542 176.000 175.510 -0.087 0.000 0.978 176 N CA 1.293 54.314 53.050 -0.047 0.000 0.777 176 N CB -0.515 37.961 38.487 -0.018 0.000 0.907 176 N HN 0.897 nan 8.380 nan 0.000 0.543 177 G N -0.653 108.079 108.800 -0.113 0.000 2.432 177 G HA2 0.651 4.611 3.960 0.000 0.000 0.331 177 G HA3 0.651 4.611 3.960 0.000 0.000 0.331 177 G C -0.250 174.504 174.900 -0.245 0.000 1.170 177 G CA -0.834 44.164 45.100 -0.170 0.000 0.943 177 G HN 0.177 nan 8.290 nan 0.000 0.483 178 L N 0.793 121.813 121.223 -0.337 0.000 2.513 178 L HA 0.210 4.550 4.340 0.000 0.000 0.272 178 L C 1.059 177.779 176.870 -0.251 0.000 1.187 178 L CA 0.703 55.278 54.840 -0.442 0.000 0.895 178 L CB 0.718 42.404 42.059 -0.622 0.000 1.147 178 L HN 0.548 nan 8.230 nan 0.000 0.483 179 I N 0.438 120.856 120.570 -0.255 0.000 4.033 179 I HA 0.206 4.376 4.170 0.000 0.000 0.296 179 I C -0.008 176.036 176.117 -0.121 0.000 1.210 179 I CA 0.209 61.417 61.300 -0.154 0.000 1.341 179 I CB 0.710 38.634 38.000 -0.126 0.000 1.369 179 I HN 0.547 nan 8.210 nan 0.000 0.453 180 D N 0.578 120.892 120.400 -0.143 0.000 2.548 180 D HA 0.037 4.677 4.640 0.000 0.000 0.214 180 D C -0.408 175.833 176.300 -0.098 0.000 1.345 180 D CA -0.124 53.854 54.000 -0.035 0.000 0.945 180 D CB 1.502 42.375 40.800 0.121 0.000 1.499 180 D HN -0.075 nan 8.370 nan 0.000 0.579 181 D N 1.791 122.137 120.400 -0.090 0.000 2.116 181 D HA -0.214 4.426 4.640 0.000 0.000 0.193 181 D C 1.468 177.790 176.300 0.037 0.000 0.998 181 D CA 1.260 55.186 54.000 -0.122 0.000 0.836 181 D CB -0.035 40.804 40.800 0.066 0.000 0.951 181 D HN 0.569 nan 8.370 nan 0.000 0.449 182 Y N 1.150 121.442 120.300 -0.014 0.000 2.114 182 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 182 Y C 2.345 178.162 175.900 -0.138 0.000 1.143 182 Y CA 1.965 60.030 58.100 -0.059 0.000 1.135 182 Y CB -0.702 37.634 38.460 -0.208 0.000 0.980 182 Y HN 0.120 nan 8.280 nan 0.000 0.499 183 H N -0.688 118.267 119.070 -0.192 0.000 2.389 183 H HA -0.109 4.447 4.556 0.000 0.000 0.299 183 H C 1.790 176.958 175.328 -0.267 0.000 1.081 183 H CA 1.429 57.313 56.048 -0.274 0.000 1.345 183 H CB -0.057 29.654 29.762 -0.086 0.000 1.393 183 H HN 0.336 nan 8.280 nan 0.000 0.520 184 D N -0.211 120.101 120.400 -0.147 0.000 2.117 184 D HA -0.156 4.484 4.640 0.000 0.000 0.198 184 D C 1.670 177.857 176.300 -0.188 0.000 0.982 184 D CA 0.985 54.834 54.000 -0.252 0.000 0.828 184 D CB -0.309 40.114 40.800 -0.627 0.000 0.967 184 D HN 0.330 nan 8.370 nan 0.000 0.464 185 Y N 1.131 121.335 120.300 -0.160 0.000 2.145 185 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 185 Y C 2.531 177.945 175.900 -0.811 0.000 1.145 185 Y CA 0.276 58.074 58.100 -0.503 0.000 1.148 185 Y CB -0.822 37.464 38.460 -0.290 0.000 0.981 185 Y HN -0.186 nan 8.280 nan 0.000 0.507 186 V N -0.560 119.158 119.914 -0.326 0.000 2.231 186 V HA -0.330 3.790 4.120 0.000 0.000 0.248 186 V C 2.580 178.585 176.094 -0.147 0.000 1.054 186 V CA 2.210 64.370 62.300 -0.234 0.000 1.015 186 V CB -1.487 30.137 31.823 -0.332 0.000 0.638 186 V HN 0.547 nan 8.190 nan 0.000 0.444 187 G N -0.978 107.738 108.800 -0.139 0.000 2.442 187 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 187 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 187 G C 1.647 176.476 174.900 -0.119 0.000 1.141 187 G CA 1.561 46.625 45.100 -0.060 0.000 0.763 187 G HN 0.497 nan 8.290 nan 0.000 0.554 188 T N 1.542 115.881 114.554 -0.357 0.000 2.652 188 T HA -0.139 4.211 4.350 0.000 0.000 0.267 188 T C 2.043 176.394 174.700 -0.581 0.000 1.039 188 T CA 1.424 63.169 62.100 -0.593 0.000 1.153 188 T CB -0.378 67.958 68.868 -0.888 0.000 0.863 188 T HN 0.203 nan 8.240 nan 0.000 0.428 189 F N 1.488 121.222 119.950 -0.360 0.000 2.171 189 F HA 0.022 4.549 4.527 0.000 0.000 0.300 189 F C 2.516 178.323 175.800 0.012 0.000 1.090 189 F CA 0.468 58.370 58.000 -0.163 0.000 1.293 189 F CB -1.031 38.029 39.000 0.099 0.000 1.013 189 F HN 0.286 nan 8.300 nan 0.000 0.486 190 E N -0.161 120.218 120.200 0.297 0.000 2.077 190 E HA -0.257 4.093 4.350 0.000 0.000 0.193 190 E C 2.267 179.018 176.600 0.251 0.000 0.989 190 E CA 1.130 57.676 56.400 0.244 0.000 0.800 190 E CB -0.447 29.439 29.700 0.310 0.000 0.746 190 E HN 0.329 nan 8.360 nan 0.000 0.452 191 F N 0.195 120.221 119.950 0.126 0.000 2.102 191 F HA -0.207 4.320 4.527 0.000 0.000 0.298 191 F C 1.662 177.692 175.800 0.383 0.000 1.105 191 F CA 1.560 59.691 58.000 0.217 0.000 1.239 191 F CB -0.261 38.785 39.000 0.077 0.000 0.991 191 F HN 0.146 nan 8.300 nan 0.000 0.474 192 W N -0.412 121.098 121.300 0.350 0.000 2.335 192 W HA -0.221 4.439 4.660 0.000 0.000 0.311 192 W C 2.285 178.858 176.519 0.091 0.000 1.213 192 W CA 1.087 58.565 57.345 0.221 0.000 1.274 192 W CB -1.822 27.779 29.460 0.235 0.000 1.148 192 W HN 0.315 nan 8.180 nan 0.000 0.498 193 W N 1.388 122.706 121.300 0.029 0.000 2.358 193 W HA -0.153 4.507 4.660 0.000 0.000 0.303 193 W C 1.918 178.367 176.519 -0.116 0.000 1.208 193 W CA 1.804 59.019 57.345 -0.217 0.000 1.274 193 W CB -0.723 28.230 29.460 -0.844 0.000 1.138 193 W HN -0.242 nan 8.180 nan 0.000 0.515 194 N N -0.805 117.882 118.700 -0.021 0.000 2.571 194 N HA -0.106 4.634 4.740 0.000 0.000 0.189 194 N C 0.001 175.272 175.510 -0.398 0.000 1.154 194 N CA 0.910 53.828 53.050 -0.221 0.000 0.907 194 N CB -0.183 38.248 38.487 -0.092 0.000 0.977 194 N HN 0.337 nan 8.380 nan 0.000 0.449 195 H N -1.288 117.621 119.070 -0.268 0.000 2.784 195 H HA 0.247 4.803 4.556 0.000 0.000 0.273 195 H C 1.008 176.245 175.328 -0.151 0.000 1.112 195 H CA 0.291 56.211 56.048 -0.213 0.000 1.162 195 H CB 0.584 30.208 29.762 -0.229 0.000 1.586 195 H HN 0.110 nan 8.280 nan 0.000 0.548 196 G N 1.956 110.666 108.800 -0.151 0.000 2.273 196 G HA2 -0.298 3.662 3.960 0.000 0.000 0.280 196 G HA3 -0.298 3.662 3.960 0.000 0.000 0.280 196 G C 1.057 175.912 174.900 -0.075 0.000 1.047 196 G CA 0.842 45.844 45.100 -0.162 0.000 0.869 196 G HN 0.650 nan 8.290 nan 0.000 0.502 197 I N -2.685 117.863 120.570 -0.037 0.000 3.941 197 I HA 0.494 4.664 4.170 0.000 0.000 0.321 197 I C 0.702 176.787 176.117 -0.054 0.000 1.284 197 I CA 0.475 61.731 61.300 -0.073 0.000 1.226 197 I CB 0.286 38.192 38.000 -0.156 0.000 1.045 197 I HN 0.377 nan 8.210 nan 0.000 0.420 198 V N -0.728 119.223 119.914 0.061 0.000 3.130 198 V HA 0.663 4.783 4.120 0.000 0.000 0.310 198 V C 0.277 176.503 176.094 0.219 0.000 1.158 198 V CA -0.300 62.078 62.300 0.130 0.000 1.029 198 V CB 1.213 33.176 31.823 0.233 0.000 1.057 198 V HN 0.317 nan 8.190 nan 0.000 0.436 199 S N 0.259 116.080 115.700 0.201 0.000 2.608 199 S HA 0.226 4.696 4.470 0.000 0.000 0.261 199 S C 0.504 175.326 174.600 0.369 0.000 1.314 199 S CA 0.396 58.741 58.200 0.241 0.000 0.992 199 S CB 0.777 64.062 63.200 0.143 0.000 0.935 199 S HN 0.821 nan 8.310 nan 0.000 0.564 200 D N 0.637 121.256 120.400 0.366 0.000 2.117 200 D HA -0.059 4.581 4.640 0.000 0.000 0.198 200 D C 1.464 177.823 176.300 0.097 0.000 0.982 200 D CA 1.593 55.755 54.000 0.270 0.000 0.828 200 D CB -0.564 40.376 40.800 0.233 0.000 0.967 200 D HN 0.811 nan 8.370 nan 0.000 0.464 201 D N -0.680 119.771 120.400 0.085 0.000 2.117 201 D HA -0.102 4.538 4.640 0.000 0.000 0.197 201 D C 1.727 178.039 176.300 0.020 0.000 0.987 201 D CA 1.418 55.431 54.000 0.023 0.000 0.829 201 D CB 0.094 40.908 40.800 0.023 0.000 0.961 201 D HN 0.016 nan 8.370 nan 0.000 0.460 202 T N -0.655 113.942 114.554 0.071 0.000 2.821 202 T HA -0.183 4.167 4.350 0.000 0.000 0.267 202 T C 1.513 176.254 174.700 0.068 0.000 1.046 202 T CA 0.923 63.056 62.100 0.055 0.000 1.139 202 T CB -0.510 68.410 68.868 0.086 0.000 0.871 202 T HN 0.245 nan 8.240 nan 0.000 0.454 203 Y N 2.754 123.035 120.300 -0.032 0.000 2.165 203 Y HA -0.144 4.406 4.550 0.000 0.000 0.286 203 Y C 2.555 178.334 175.900 -0.201 0.000 1.155 203 Y CA 1.238 59.282 58.100 -0.095 0.000 1.164 203 Y CB -0.525 37.833 38.460 -0.170 0.000 0.978 203 Y HN 0.017 nan 8.280 nan 0.000 0.513 204 R N 0.358 120.729 120.500 -0.216 0.000 2.062 204 R HA -0.134 4.206 4.340 0.000 0.000 0.231 204 R C 2.474 178.648 176.300 -0.210 0.000 1.136 204 R CA 1.187 57.104 56.100 -0.305 0.000 0.948 204 R CB -0.421 29.735 30.300 -0.240 0.000 0.845 204 R HN 0.241 nan 8.270 nan 0.000 0.430 205 R N 0.781 121.193 120.500 -0.147 0.000 2.091 205 R HA -0.121 4.219 4.340 0.000 0.000 0.238 205 R C 2.391 178.563 176.300 -0.213 0.000 1.136 205 R CA 1.432 57.450 56.100 -0.137 0.000 0.959 205 R CB -0.446 29.797 30.300 -0.095 0.000 0.856 205 R HN 0.289 nan 8.270 nan 0.000 0.437 206 L N 0.472 121.495 121.223 -0.333 0.000 2.056 206 L HA -0.172 4.168 4.340 0.000 0.000 0.207 206 L C 2.514 179.054 176.870 -0.551 0.000 1.078 206 L CA 1.477 55.925 54.840 -0.652 0.000 0.749 206 L CB -0.328 40.906 42.059 -1.376 0.000 0.901 206 L HN 0.085 nan 8.230 nan 0.000 0.433 207 K N 0.143 120.327 120.400 -0.359 0.000 2.002 207 K HA -0.198 4.122 4.320 0.000 0.000 0.209 207 K C 2.016 178.552 176.600 -0.106 0.000 1.048 207 K CA 1.607 57.828 56.287 -0.109 0.000 0.930 207 K CB -0.214 32.204 32.500 -0.137 0.000 0.714 207 K HN 0.355 nan 8.250 nan 0.000 0.438 208 E N 0.301 120.422 120.200 -0.131 0.000 2.150 208 E HA -0.147 4.203 4.350 0.000 0.000 0.193 208 E C 1.920 178.486 176.600 -0.058 0.000 0.985 208 E CA 0.921 57.274 56.400 -0.080 0.000 0.814 208 E CB 0.003 29.653 29.700 -0.083 0.000 0.752 208 E HN 0.339 nan 8.360 nan 0.000 0.466 209 A N -0.026 122.733 122.820 -0.102 0.000 1.975 209 A HA -0.064 4.256 4.320 0.000 0.000 0.215 209 A C 2.095 179.622 177.584 -0.095 0.000 1.170 209 A CA 0.595 52.582 52.037 -0.083 0.000 0.656 209 A CB -0.020 18.918 19.000 -0.104 0.000 0.821 209 A HN 0.317 nan 8.150 nan 0.000 0.449 210 c N -0.766 117.728 118.600 -0.176 0.000 2.912 210 c HA 0.327 4.897 4.570 0.000 0.000 0.274 210 c C 2.151 176.045 174.090 -0.327 0.000 1.248 210 c CA -0.257 55.864 56.329 -0.346 0.000 1.694 210 c CB -1.118 41.005 42.510 -0.644 0.000 2.024 210 c HN 0.575 nan 8.230 nan 0.000 0.605 211 L N 0.262 121.403 121.223 -0.136 0.000 2.353 211 L HA -0.138 4.202 4.340 0.000 0.000 0.220 211 L C 2.036 178.901 176.870 -0.008 0.000 1.133 211 L CA 1.200 56.007 54.840 -0.055 0.000 0.798 211 L CB -0.584 41.453 42.059 -0.036 0.000 0.922 211 L HN 0.545 nan 8.230 nan 0.000 0.445 212 H N -1.190 117.952 119.070 0.121 0.000 2.594 212 H HA 0.214 4.771 4.556 0.000 0.000 0.279 212 H C -0.103 175.318 175.328 0.156 0.000 1.042 212 H CA -0.186 55.938 56.048 0.126 0.000 1.177 212 H CB 0.324 30.123 29.762 0.061 0.000 1.524 212 H HN 0.273 nan 8.280 nan 0.000 0.537 213 D N 0.249 120.818 120.400 0.282 0.000 2.478 213 D HA 0.180 4.820 4.640 0.000 0.000 0.263 213 D C 0.579 177.172 176.300 0.487 0.000 1.153 213 D CA -0.324 53.870 54.000 0.323 0.000 1.038 213 D CB 1.386 42.323 40.800 0.229 0.000 1.120 213 D HN 0.137 nan 8.370 nan 0.000 0.564 214 S N -0.777 115.181 115.700 0.430 0.000 2.681 214 S HA 0.344 4.814 4.470 0.000 0.000 0.299 214 S C 0.685 175.526 174.600 0.401 0.000 1.113 214 S CA -0.579 57.846 58.200 0.375 0.000 1.013 214 S CB 0.744 64.099 63.200 0.258 0.000 1.076 214 S HN 0.218 nan 8.310 nan 0.000 0.534 215 F N 0.589 120.447 119.950 -0.153 0.000 2.126 215 F HA 0.019 4.546 4.527 0.000 0.000 0.299 215 F C 2.007 177.765 175.800 -0.070 0.000 1.096 215 F CA 0.680 58.550 58.000 -0.217 0.000 1.255 215 F CB -0.728 38.082 39.000 -0.317 0.000 0.997 215 F HN 0.631 nan 8.300 nan 0.000 0.479 216 I N -0.985 119.633 120.570 0.079 0.000 2.617 216 I HA -0.166 4.004 4.170 0.000 0.000 0.256 216 I C 0.507 176.465 176.117 -0.265 0.000 1.167 216 I CA 1.474 62.670 61.300 -0.174 0.000 1.469 216 I CB -0.463 37.347 38.000 -0.317 0.000 1.098 216 I HN 0.081 nan 8.210 nan 0.000 0.436 217 H N 1.507 120.659 119.070 0.137 0.000 2.336 217 H HA 0.355 4.911 4.556 0.000 0.000 0.230 217 H C -2.355 173.059 175.328 0.144 0.000 1.426 217 H CA -2.194 53.926 56.048 0.119 0.000 1.359 217 H CB 0.021 29.848 29.762 0.109 0.000 1.555 217 H HN 0.173 nan 8.280 nan 0.000 0.512 218 P HA -0.013 nan 4.420 nan 0.000 0.272 218 P C 0.341 177.727 177.300 0.144 0.000 1.223 218 P CA -0.189 63.035 63.100 0.206 0.000 0.784 218 P CB 1.256 33.056 31.700 0.168 0.000 0.923 219 S N 2.124 117.888 115.700 0.107 0.000 2.608 219 S HA 0.193 4.663 4.470 0.000 0.000 0.261 219 S C -1.673 172.958 174.600 0.052 0.000 1.314 219 S CA -0.827 57.416 58.200 0.072 0.000 0.992 219 S CB -0.524 62.710 63.200 0.057 0.000 0.935 219 S HN 0.277 nan 8.310 nan 0.000 0.564 220 P HA 0.041 nan 4.420 nan 0.000 0.220 220 P C 1.443 178.752 177.300 0.015 0.000 1.148 220 P CA 1.543 64.659 63.100 0.027 0.000 0.803 220 P CB -0.281 31.431 31.700 0.021 0.000 0.782 221 A N -0.900 121.925 122.820 0.008 0.000 1.898 221 A HA -0.231 4.089 4.320 0.000 0.000 0.216 221 A C 2.479 180.050 177.584 -0.022 0.000 1.181 221 A CA 1.718 53.751 52.037 -0.008 0.000 0.620 221 A CB -1.774 17.220 19.000 -0.009 0.000 0.819 221 A HN 0.281 nan 8.150 nan 0.000 0.442 222 c N -0.281 118.307 118.600 -0.021 0.000 2.413 222 c HA -0.143 4.427 4.570 0.000 0.000 0.276 222 c C 2.328 176.415 174.090 -0.004 0.000 1.236 222 c CA 1.677 57.981 56.329 -0.042 0.000 1.735 222 c CB -1.300 41.179 42.510 -0.052 0.000 2.031 222 c HN 0.645 nan 8.230 nan 0.000 0.474 223 D N 0.370 120.784 120.400 0.022 0.000 2.144 223 D HA -0.052 4.588 4.640 0.000 0.000 0.199 223 D C 2.376 178.689 176.300 0.021 0.000 0.984 223 D CA 1.627 55.647 54.000 0.034 0.000 0.834 223 D CB -0.512 40.312 40.800 0.039 0.000 0.955 223 D HN 0.630 nan 8.370 nan 0.000 0.465 224 A N 1.116 123.941 122.820 0.008 0.000 1.877 224 A HA -0.076 4.244 4.320 0.000 0.000 0.216 224 A C 2.339 179.920 177.584 -0.005 0.000 1.186 224 A CA 2.353 54.391 52.037 0.002 0.000 0.620 224 A CB -0.824 18.174 19.000 -0.004 0.000 0.822 224 A HN 0.234 nan 8.150 nan 0.000 0.443 225 A N -0.228 122.579 122.820 -0.022 0.000 1.883 225 A HA -0.148 4.172 4.320 0.000 0.000 0.217 225 A C 2.439 180.020 177.584 -0.005 0.000 1.186 225 A CA 2.733 54.746 52.037 -0.040 0.000 0.624 225 A CB -1.518 17.422 19.000 -0.101 0.000 0.822 225 A HN 0.845 nan 8.150 nan 0.000 0.444 226 T N -2.694 111.877 114.554 0.028 0.000 2.962 226 T HA -0.103 4.247 4.350 0.000 0.000 0.270 226 T C 1.224 175.958 174.700 0.057 0.000 1.088 226 T CA 1.384 63.542 62.100 0.097 0.000 1.127 226 T CB -0.377 68.587 68.868 0.161 0.000 0.883 226 T HN 0.363 nan 8.240 nan 0.000 0.493 227 D N 1.278 121.696 120.400 0.030 0.000 2.144 227 D HA -0.029 4.611 4.640 0.000 0.000 0.200 227 D C 2.299 178.601 176.300 0.003 0.000 0.978 227 D CA 0.719 54.727 54.000 0.015 0.000 0.833 227 D CB -0.349 40.458 40.800 0.011 0.000 0.961 227 D HN 0.326 nan 8.370 nan 0.000 0.470 228 V N 1.581 121.497 119.914 0.004 0.000 2.295 228 V HA -0.236 3.884 4.120 0.000 0.000 0.246 228 V C 2.583 178.673 176.094 -0.007 0.000 1.049 228 V CA 1.801 64.100 62.300 -0.001 0.000 1.024 228 V CB -0.863 30.961 31.823 0.002 0.000 0.648 228 V HN 0.174 nan 8.190 nan 0.000 0.447 229 A N -0.382 122.441 122.820 0.005 0.000 1.940 229 A HA -0.246 4.074 4.320 0.000 0.000 0.219 229 A C 2.386 179.896 177.584 -0.122 0.000 1.176 229 A CA 2.543 54.563 52.037 -0.030 0.000 0.631 229 A CB -0.944 18.095 19.000 0.064 0.000 0.814 229 A HN 0.512 nan 8.150 nan 0.000 0.446 230 T N 0.047 114.551 114.554 -0.084 0.000 2.777 230 T HA 0.008 4.358 4.350 0.000 0.000 0.266 230 T C 2.237 176.887 174.700 -0.082 0.000 1.040 230 T CA 1.523 63.563 62.100 -0.100 0.000 1.141 230 T CB -0.398 68.440 68.868 -0.050 0.000 0.868 230 T HN 0.606 nan 8.240 nan 0.000 0.444 231 A N 1.551 124.341 122.820 -0.051 0.000 1.902 231 A HA -0.122 4.198 4.320 0.000 0.000 0.217 231 A C 2.176 179.732 177.584 -0.047 0.000 1.181 231 A CA 1.567 53.580 52.037 -0.039 0.000 0.623 231 A CB -0.502 18.485 19.000 -0.022 0.000 0.818 231 A HN 0.566 nan 8.150 nan 0.000 0.443 232 E N -0.410 119.759 120.200 -0.051 0.000 2.106 232 E HA -0.231 4.119 4.350 0.000 0.000 0.192 232 E C 2.233 178.782 176.600 -0.084 0.000 0.984 232 E CA 1.348 57.718 56.400 -0.050 0.000 0.806 232 E CB -0.202 29.480 29.700 -0.030 0.000 0.750 232 E HN 0.744 nan 8.360 nan 0.000 0.458 233 Q N 0.073 119.790 119.800 -0.139 0.000 2.170 233 Q HA -0.046 4.294 4.340 0.000 0.000 0.203 233 Q C 1.130 177.059 176.000 -0.120 0.000 0.976 233 Q CA 0.800 56.497 55.803 -0.176 0.000 0.858 233 Q CB -0.147 28.422 28.738 -0.282 0.000 0.907 233 Q HN 0.306 nan 8.270 nan 0.000 0.433 234 G N 1.406 110.151 108.800 -0.090 0.000 2.697 234 G HA2 -0.381 3.579 3.960 0.000 0.000 0.240 234 G HA3 -0.381 3.579 3.960 0.000 0.000 0.240 234 G C -0.376 174.488 174.900 -0.060 0.000 1.346 234 G CA -0.073 44.989 45.100 -0.062 0.000 0.887 234 G HN 0.473 nan 8.290 nan 0.000 0.569 235 N N 0.852 119.528 118.700 -0.041 0.000 3.193 235 N HA 0.247 4.987 4.740 0.000 0.000 0.312 235 N C 0.708 176.198 175.510 -0.033 0.000 1.261 235 N CA 0.343 53.374 53.050 -0.031 0.000 1.208 235 N CB -0.757 37.719 38.487 -0.018 0.000 1.471 235 N HN 0.651 nan 8.380 nan 0.000 0.548 236 I N -2.337 118.202 120.570 -0.052 0.000 3.023 236 I HA 0.454 4.624 4.170 0.000 0.000 0.312 236 I C -0.414 175.675 176.117 -0.045 0.000 1.056 236 I CA -1.129 60.137 61.300 -0.057 0.000 1.033 236 I CB 1.540 39.483 38.000 -0.095 0.000 1.233 236 I HN -0.143 nan 8.210 nan 0.000 0.462 237 D N 4.083 124.464 120.400 -0.032 0.000 2.365 237 D HA 0.223 4.863 4.640 0.000 0.000 0.237 237 D C 0.848 177.129 176.300 -0.032 0.000 1.190 237 D CA -0.348 53.662 54.000 0.017 0.000 0.867 237 D CB 1.015 41.841 40.800 0.044 0.000 1.050 237 D HN 0.506 nan 8.370 nan 0.000 0.491 238 M N 3.029 122.581 119.600 -0.079 0.000 2.446 238 M HA -0.168 4.312 4.480 0.000 0.000 0.263 238 M C 0.674 176.820 176.300 -0.257 0.000 1.066 238 M CA 0.887 56.059 55.300 -0.213 0.000 1.087 238 M CB -0.456 31.961 32.600 -0.305 0.000 1.406 238 M HN 0.522 nan 8.290 nan 0.000 0.459 239 Y N -0.913 119.362 120.300 -0.042 0.000 2.490 239 Y HA 0.117 4.667 4.550 0.000 0.000 0.281 239 Y C 0.956 176.837 175.900 -0.031 0.000 1.174 239 Y CA 0.068 58.150 58.100 -0.031 0.000 1.295 239 Y CB 0.352 38.798 38.460 -0.023 0.000 1.062 239 Y HN 0.091 nan 8.280 nan 0.000 0.522 240 S N -0.299 115.435 115.700 0.058 0.000 2.333 240 S HA 0.221 4.691 4.470 0.000 0.000 0.208 240 S C 0.294 174.830 174.600 -0.107 0.000 0.911 240 S CA -0.497 57.711 58.200 0.013 0.000 1.075 240 S CB -0.522 62.715 63.200 0.062 0.000 1.293 240 S HN 0.305 nan 8.310 nan 0.000 0.396 241 L N 2.704 123.764 121.223 -0.273 0.000 2.191 241 L HA -0.020 4.320 4.340 0.000 0.000 0.212 241 L C 0.748 177.154 176.870 -0.772 0.000 1.103 241 L CA 1.305 55.792 54.840 -0.589 0.000 0.769 241 L CB -0.315 41.205 42.059 -0.899 0.000 0.908 241 L HN 0.707 nan 8.230 nan 0.000 0.438 242 Y N -1.008 119.327 120.300 0.058 0.000 2.607 242 Y HA 0.168 4.718 4.550 0.000 0.000 0.266 242 Y C 0.972 176.894 175.900 0.037 0.000 1.178 242 Y CA -0.868 57.258 58.100 0.043 0.000 1.226 242 Y CB -0.260 38.227 38.460 0.045 0.000 1.144 242 Y HN 0.010 nan 8.280 nan 0.000 0.528 243 T N -1.836 112.756 114.554 0.063 0.000 2.908 243 T HA 0.623 4.973 4.350 0.000 0.000 0.290 243 T C -2.914 171.807 174.700 0.035 0.000 1.034 243 T CA -2.499 59.639 62.100 0.063 0.000 1.010 243 T CB 2.483 71.388 68.868 0.062 0.000 1.068 243 T HN -0.222 nan 8.240 nan 0.000 0.481 244 P HA 0.376 nan 4.420 nan 0.000 0.277 244 P C -0.359 176.956 177.300 0.024 0.000 1.240 244 P CA -0.551 62.565 63.100 0.026 0.000 0.798 244 P CB 0.571 32.287 31.700 0.026 0.000 0.979 245 V N 1.917 121.842 119.914 0.018 0.000 2.775 245 V HA 0.010 4.130 4.120 0.000 0.000 0.299 245 V C 1.115 177.218 176.094 0.016 0.000 1.062 245 V CA -0.410 61.902 62.300 0.019 0.000 1.063 245 V CB 1.060 32.891 31.823 0.013 0.000 0.994 245 V HN 0.833 nan 8.190 nan 0.000 0.483 246 C N 5.282 124.590 119.300 0.015 0.000 2.632 246 C HA 0.141 4.601 4.460 0.000 0.000 0.415 246 C C 1.833 176.827 174.990 0.007 0.000 1.332 246 C CA 0.002 59.026 59.018 0.009 0.000 1.874 246 C CB -1.273 26.471 27.740 0.005 0.000 2.596 246 C HN 1.065 nan 8.230 nan 0.000 0.590 247 N N 5.810 124.514 118.700 0.006 0.000 2.422 247 N HA -0.017 4.723 4.740 0.000 0.000 0.181 247 N C 0.907 176.418 175.510 0.002 0.000 1.080 247 N CA 0.084 53.136 53.050 0.004 0.000 0.893 247 N CB -0.017 38.473 38.487 0.004 0.000 0.973 247 N HN 0.881 nan 8.380 nan 0.000 0.456 248 I N 0.000 120.570 120.570 0.000 0.000 2.984 248 I HA 0.000 4.170 4.170 0.000 0.000 0.288 248 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 248 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494