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 1qmi_1_D DATA FIRST_RESID 6 DATA SEQUENCE IALDGAQGEG GGQILRSALS LSXITGQPFT ITSIRAGRAK PGLLRQHLTA DATA SEQUENCE VKAATEICGA TVEGAELGSQ RLLFRPGTVR GGDYRFAIGS AGSCTLVLQT DATA SEQUENCE VLPALWFADG PSRVEVSGGT DNPSAPPADF IRRVLEPLLA KIGIHQQTTL DATA SEQUENCE LRHGFYPAGG GVVATEVSPV ASFNTLQLGE RGNIVQXRGE VLLAGVPRHV DATA SEQUENCE AEREIATLAG SFSLHEQNIH NLPRDQGPGN TVSLEVESEN ITERFFVVGE DATA SEQUENCE KRVSAEVVAA QLVKEVKRYL ASTAAVGEYL ADQLVLPXAL AGAGEFTVAH DATA SEQUENCE PSCHLLTNIA VVERFLPVRF SLIETDGVTR VSIE 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.137 176.117 0.033 0.000 1.063 6 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 6 I CB 0.000 37.850 38.000 -0.251 0.000 1.214 7 A N 7.585 130.401 122.820 -0.007 0.000 2.304 7 A HA 0.932 5.252 4.320 0.000 0.000 0.314 7 A C -1.026 176.571 177.584 0.020 0.000 1.187 7 A CA -0.378 51.683 52.037 0.040 0.000 0.810 7 A CB 0.952 19.962 19.000 0.017 0.000 1.183 7 A HN 0.613 nan 8.150 nan 0.000 0.487 8 L N 1.421 122.691 121.223 0.079 0.000 2.330 8 L HA 0.483 4.823 4.340 0.000 0.000 0.271 8 L C -0.562 176.332 176.870 0.039 0.000 1.013 8 L CA -0.954 53.909 54.840 0.038 0.000 0.816 8 L CB 1.903 43.992 42.059 0.051 0.000 1.287 8 L HN 0.655 nan 8.230 nan 0.000 0.435 9 D N 0.918 121.323 120.400 0.007 0.000 2.373 9 D HA 0.221 4.861 4.640 0.000 0.000 0.227 9 D C 1.034 177.332 176.300 -0.002 0.000 1.091 9 D CA -0.309 53.694 54.000 0.004 0.000 0.840 9 D CB 2.019 42.813 40.800 -0.010 0.000 1.060 9 D HN 0.630 nan 8.370 nan 0.000 0.502 10 G N 2.932 111.738 108.800 0.010 0.000 2.462 10 G HA2 -0.212 3.749 3.960 0.000 0.000 0.220 10 G HA3 -0.212 3.749 3.960 0.000 0.000 0.220 10 G C 1.164 176.055 174.900 -0.016 0.000 1.121 10 G CA 0.846 45.946 45.100 0.001 0.000 0.758 10 G HN 0.584 nan 8.290 nan 0.000 0.559 11 A N -0.248 122.563 122.820 -0.014 0.000 2.251 11 A HA 0.279 4.599 4.320 0.000 0.000 0.209 11 A C 1.444 179.007 177.584 -0.035 0.000 1.187 11 A CA 0.490 52.514 52.037 -0.022 0.000 0.823 11 A CB -0.231 18.760 19.000 -0.014 0.000 0.846 11 A HN 0.553 nan 8.150 nan 0.000 0.486 12 Q N -0.051 119.726 119.800 -0.038 0.000 2.361 12 Q HA 0.367 4.707 4.340 0.000 0.000 0.276 12 Q C 0.914 176.871 176.000 -0.071 0.000 1.022 12 Q CA 0.409 56.182 55.803 -0.049 0.000 0.898 12 Q CB 0.229 28.939 28.738 -0.047 0.000 1.246 12 Q HN 0.954 nan 8.270 nan 0.000 0.410 13 G N 2.911 111.666 108.800 -0.076 0.000 2.622 13 G HA2 -0.391 3.569 3.960 0.000 0.000 0.307 13 G HA3 -0.391 3.569 3.960 0.000 0.000 0.307 13 G C 0.598 175.423 174.900 -0.125 0.000 1.226 13 G CA 0.335 45.374 45.100 -0.101 0.000 0.997 13 G HN 0.803 nan 8.290 nan 0.000 0.551 14 E N 2.306 122.390 120.200 -0.194 0.000 2.265 14 E HA 0.136 4.486 4.350 0.000 0.000 0.196 14 E C 1.629 178.143 176.600 -0.142 0.000 0.996 14 E CA 1.725 57.988 56.400 -0.229 0.000 0.832 14 E CB -0.566 28.853 29.700 -0.468 0.000 0.756 14 E HN 2.096 nan 8.360 nan 0.000 0.491 15 G N 0.069 108.799 108.800 -0.116 0.000 3.002 15 G HA2 0.110 4.070 3.960 0.000 0.000 0.224 15 G HA3 0.110 4.070 3.960 0.000 0.000 0.224 15 G C 0.402 175.263 174.900 -0.065 0.000 1.013 15 G CA 0.073 45.130 45.100 -0.073 0.000 1.200 15 G HN 0.530 nan 8.290 nan 0.000 0.589 16 G N -0.365 108.392 108.800 -0.072 0.000 2.939 16 G HA2 0.412 4.372 3.960 0.000 0.000 0.278 16 G HA3 0.412 4.372 3.960 0.000 0.000 0.278 16 G C 1.573 176.410 174.900 -0.105 0.000 1.487 16 G CA 1.266 46.321 45.100 -0.075 0.000 0.935 16 G HN 2.867 nan 8.290 nan 0.000 0.553 17 G N -1.740 106.960 108.800 -0.166 0.000 4.890 17 G HA2 -0.212 3.748 3.960 0.000 0.000 0.221 17 G HA3 -0.212 3.748 3.960 0.000 0.000 0.221 17 G C 1.252 176.024 174.900 -0.212 0.000 1.472 17 G CA 1.115 46.059 45.100 -0.260 0.000 0.962 17 G HN 1.582 nan 8.290 nan 0.000 0.671 18 Q N 1.019 120.739 119.800 -0.134 0.000 2.172 18 Q HA 0.348 4.688 4.340 0.000 0.000 0.200 18 Q C 2.740 178.656 176.000 -0.140 0.000 0.964 18 Q CA 1.502 57.238 55.803 -0.112 0.000 0.855 18 Q CB -0.276 28.439 28.738 -0.038 0.000 0.918 18 Q HN 0.788 nan 8.270 nan 0.000 0.444 19 I N -0.222 120.266 120.570 -0.136 0.000 2.179 19 I HA -0.270 3.900 4.170 0.000 0.000 0.242 19 I C 2.155 178.163 176.117 -0.182 0.000 1.088 19 I CA 1.011 62.227 61.300 -0.139 0.000 1.357 19 I CB -0.412 37.524 38.000 -0.105 0.000 1.051 19 I HN 0.204 nan 8.210 nan 0.000 0.409 20 L N 0.905 122.027 121.223 -0.168 0.000 1.970 20 L HA -0.251 4.089 4.340 0.000 0.000 0.212 20 L C 2.997 179.728 176.870 -0.232 0.000 1.071 20 L CA 1.818 56.558 54.840 -0.167 0.000 0.751 20 L CB -0.336 41.629 42.059 -0.158 0.000 0.889 20 L HN 0.220 nan 8.230 nan 0.000 0.432 21 R N -0.814 119.552 120.500 -0.223 0.000 2.081 21 R HA -0.136 4.204 4.340 0.000 0.000 0.235 21 R C 2.270 178.399 176.300 -0.285 0.000 1.131 21 R CA 1.693 57.653 56.100 -0.233 0.000 0.960 21 R CB -0.386 29.803 30.300 -0.185 0.000 0.856 21 R HN 0.377 nan 8.270 nan 0.000 0.436 22 S N 0.924 116.464 115.700 -0.268 0.000 2.382 22 S HA -0.116 4.354 4.470 0.000 0.000 0.228 22 S C 2.115 176.436 174.600 -0.464 0.000 1.027 22 S CA 1.089 59.114 58.200 -0.291 0.000 0.991 22 S CB -0.173 62.904 63.200 -0.204 0.000 0.823 22 S HN 0.465 nan 8.310 nan 0.000 0.469 23 A N 2.276 124.770 122.820 -0.544 0.000 1.858 23 A HA -0.024 4.296 4.320 0.000 0.000 0.216 23 A C 2.031 179.010 177.584 -1.008 0.000 1.190 23 A CA 1.166 52.631 52.037 -0.953 0.000 0.617 23 A CB -0.805 17.487 19.000 -1.179 0.000 0.827 23 A HN 0.337 nan 8.150 nan 0.000 0.443 24 L N 0.412 121.221 121.223 -0.689 0.000 1.978 24 L HA -0.204 4.136 4.340 0.000 0.000 0.218 24 L C 2.850 179.389 176.870 -0.552 0.000 1.075 24 L CA 2.436 56.899 54.840 -0.629 0.000 0.767 24 L CB -1.672 40.104 42.059 -0.471 0.000 0.890 24 L HN 0.393 nan 8.230 nan 0.000 0.434 25 S N -0.425 114.998 115.700 -0.462 0.000 2.359 25 S HA -0.175 4.295 4.470 0.000 0.000 0.223 25 S C 1.951 176.282 174.600 -0.448 0.000 1.039 25 S CA 0.954 58.914 58.200 -0.398 0.000 1.042 25 S CB -0.377 62.609 63.200 -0.358 0.000 0.915 25 S HN 0.223 nan 8.310 nan 0.000 0.439 26 L N 1.577 122.438 121.223 -0.603 0.000 1.989 26 L HA 0.006 4.346 4.340 0.000 0.000 0.211 26 L C 1.856 178.312 176.870 -0.690 0.000 1.071 26 L CA 1.235 55.645 54.840 -0.717 0.000 0.749 26 L CB -1.730 39.666 42.059 -1.105 0.000 0.890 26 L HN 0.327 nan 8.230 nan 0.000 0.431 30 T N -0.085 114.368 114.554 -0.168 0.000 2.851 30 T HA 0.120 4.470 4.350 0.000 0.000 0.262 30 T C 1.440 176.157 174.700 0.028 0.000 1.043 30 T CA 2.589 64.659 62.100 -0.049 0.000 1.140 30 T CB 0.022 68.913 68.868 0.040 0.000 0.872 30 T HN 0.743 nan 8.240 nan 0.000 0.446 31 G N 0.379 109.216 108.800 0.061 0.000 2.284 31 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 31 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 31 G C 0.020 175.015 174.900 0.158 0.000 1.009 31 G CA 0.031 45.191 45.100 0.101 0.000 0.625 31 G HN 0.635 nan 8.290 nan 0.000 0.501 32 Q N 2.554 122.475 119.800 0.202 0.000 2.239 32 Q HA 0.252 4.592 4.340 0.000 0.000 0.286 32 Q C -2.157 174.069 176.000 0.376 0.000 1.102 32 Q CA -0.583 55.379 55.803 0.265 0.000 0.936 32 Q CB 1.114 30.049 28.738 0.328 0.000 1.127 32 Q HN 0.427 nan 8.270 nan 0.000 0.380 33 P HA 0.302 nan 4.420 nan 0.000 0.277 33 P C -0.783 176.750 177.300 0.388 0.000 1.271 33 P CA -0.177 63.111 63.100 0.314 0.000 0.795 33 P CB 0.632 32.412 31.700 0.133 0.000 1.101 34 F N -3.145 116.942 119.950 0.228 0.000 3.090 34 F HA 0.775 5.302 4.527 0.000 0.000 0.324 34 F C -1.635 174.243 175.800 0.130 0.000 1.189 34 F CA -0.842 57.259 58.000 0.169 0.000 0.907 34 F CB 0.843 40.015 39.000 0.287 0.000 1.445 34 F HN 0.346 nan 8.300 nan 0.000 0.500 35 T N 1.296 115.995 114.554 0.243 0.000 3.237 35 T HA 0.594 4.944 4.350 0.000 0.000 0.319 35 T C -1.288 173.581 174.700 0.282 0.000 1.037 35 T CA -0.568 61.583 62.100 0.086 0.000 1.048 35 T CB 1.197 70.083 68.868 0.030 0.000 1.081 35 T HN 0.741 nan 8.240 nan 0.000 0.455 36 I N 3.428 124.164 120.570 0.276 0.000 2.428 36 I HA 0.363 4.533 4.170 0.000 0.000 0.296 36 I C 1.645 177.827 176.117 0.109 0.000 0.985 36 I CA -0.699 60.732 61.300 0.219 0.000 1.260 36 I CB 1.506 39.641 38.000 0.225 0.000 1.389 36 I HN 1.010 nan 8.210 nan 0.000 0.484 37 T N -0.372 114.226 114.554 0.074 0.000 3.038 37 T HA 0.089 4.439 4.350 0.000 0.000 0.244 37 T C 0.880 175.601 174.700 0.034 0.000 1.016 37 T CA 0.093 62.220 62.100 0.045 0.000 1.098 37 T CB 0.159 69.046 68.868 0.033 0.000 0.954 37 T HN 0.466 nan 8.240 nan 0.000 0.469 38 S N 0.862 116.580 115.700 0.031 0.000 2.668 38 S HA 0.460 4.930 4.470 0.000 0.000 0.244 38 S C 1.168 175.783 174.600 0.025 0.000 1.140 38 S CA -0.555 57.659 58.200 0.023 0.000 1.134 38 S CB -0.420 62.788 63.200 0.013 0.000 0.954 38 S HN 0.437 nan 8.310 nan 0.000 0.490 39 I N 1.494 122.087 120.570 0.037 0.000 4.226 39 I HA -0.416 3.754 4.170 0.000 0.000 0.124 39 I C 1.483 177.618 176.117 0.030 0.000 0.698 39 I CA 1.723 63.047 61.300 0.040 0.000 0.808 39 I CB -0.216 37.824 38.000 0.067 0.000 0.654 39 I HN 0.321 nan 8.210 nan 0.000 0.242 40 R N -0.250 120.277 120.500 0.046 0.000 2.834 40 R HA 0.437 4.777 4.340 0.000 0.000 0.362 40 R C 1.140 177.457 176.300 0.029 0.000 1.147 40 R CA 0.355 56.479 56.100 0.040 0.000 1.125 40 R CB 0.847 31.195 30.300 0.080 0.000 1.361 40 R HN 0.453 nan 8.270 nan 0.000 0.598 41 A N 0.612 123.443 122.820 0.019 0.000 1.883 41 A HA -0.305 4.015 4.320 0.000 0.000 0.232 41 A C 1.965 179.556 177.584 0.012 0.000 1.671 41 A CA 2.576 54.621 52.037 0.013 0.000 0.748 41 A CB -1.084 17.920 19.000 0.006 0.000 0.850 41 A HN 0.580 nan 8.150 nan 0.000 0.488 42 G N -1.572 107.232 108.800 0.008 0.000 2.603 42 G HA2 0.141 4.101 3.960 0.000 0.000 0.214 42 G HA3 0.141 4.101 3.960 0.000 0.000 0.214 42 G C 0.899 175.806 174.900 0.011 0.000 1.140 42 G CA -0.008 45.096 45.100 0.007 0.000 0.800 42 G HN 0.516 nan 8.290 nan 0.000 0.533 43 R N 0.005 120.515 120.500 0.016 0.000 2.862 43 R HA 0.121 4.461 4.340 0.000 0.000 0.267 43 R C 1.851 178.163 176.300 0.020 0.000 0.995 43 R CA 0.382 56.495 56.100 0.021 0.000 1.140 43 R CB 0.174 30.494 30.300 0.033 0.000 1.031 43 R HN 0.131 nan 8.270 nan 0.000 0.459 44 A N 2.581 125.414 122.820 0.020 0.000 1.873 44 A HA -0.158 4.162 4.320 0.000 0.000 0.218 44 A C 0.525 178.119 177.584 0.016 0.000 1.193 44 A CA 1.478 53.525 52.037 0.017 0.000 0.629 44 A CB -0.121 18.890 19.000 0.018 0.000 0.826 44 A HN 0.431 nan 8.150 nan 0.000 0.447 45 K N 0.459 120.870 120.400 0.019 0.000 2.257 45 K HA 0.219 4.539 4.320 0.000 0.000 0.270 45 K C -2.030 174.585 176.600 0.025 0.000 1.098 45 K CA -1.917 54.377 56.287 0.013 0.000 0.943 45 K CB 1.068 33.567 32.500 -0.002 0.000 1.316 45 K HN 0.286 nan 8.250 nan 0.000 0.447 46 P HA -0.271 nan 4.420 nan 0.000 0.222 46 P C 0.621 177.945 177.300 0.041 0.000 1.155 46 P CA 1.690 64.806 63.100 0.027 0.000 0.890 46 P CB 0.579 32.290 31.700 0.018 0.000 0.790 47 G N -1.446 107.382 108.800 0.047 0.000 3.198 47 G HA2 0.448 4.408 3.960 0.000 0.000 0.166 47 G HA3 0.448 4.408 3.960 0.000 0.000 0.166 47 G C -0.842 174.128 174.900 0.117 0.000 1.134 47 G CA -0.661 44.484 45.100 0.076 0.000 0.941 47 G HN 0.067 nan 8.290 nan 0.000 0.639 48 L N 1.722 123.012 121.223 0.111 0.000 2.490 48 L HA 0.333 4.673 4.340 0.000 0.000 0.274 48 L C -0.209 176.614 176.870 -0.078 0.000 1.201 48 L CA 0.362 55.273 54.840 0.120 0.000 0.869 48 L CB 0.160 42.275 42.059 0.093 0.000 1.123 48 L HN 0.224 nan 8.230 nan 0.000 0.484 49 L N 2.804 123.802 121.223 -0.375 0.000 2.283 49 L HA 0.494 4.834 4.340 0.000 0.000 0.259 49 L C 1.180 177.886 176.870 -0.275 0.000 1.027 49 L CA -1.195 53.425 54.840 -0.368 0.000 0.828 49 L CB 1.540 43.303 42.059 -0.495 0.000 1.380 49 L HN 0.536 nan 8.230 nan 0.000 0.425 50 R N 0.622 121.029 120.500 -0.155 0.000 2.159 50 R HA -0.267 4.073 4.340 0.000 0.000 0.252 50 R C 1.784 178.049 176.300 -0.059 0.000 1.144 50 R CA 2.073 58.127 56.100 -0.076 0.000 0.961 50 R CB -0.699 29.576 30.300 -0.043 0.000 0.877 50 R HN 0.676 nan 8.270 nan 0.000 0.444 51 Q N -0.733 119.015 119.800 -0.087 0.000 2.046 51 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 51 Q C 2.032 178.091 176.000 0.099 0.000 0.975 51 Q CA 1.645 57.456 55.803 0.013 0.000 0.836 51 Q CB -0.452 28.322 28.738 0.059 0.000 0.896 51 Q HN 0.699 nan 8.270 nan 0.000 0.428 52 H N -0.387 118.675 119.070 -0.014 0.000 2.423 52 H HA -0.065 4.491 4.556 0.000 0.000 0.297 52 H C 1.534 176.852 175.328 -0.017 0.000 1.075 52 H CA 0.274 56.310 56.048 -0.020 0.000 1.342 52 H CB 0.188 29.945 29.762 -0.007 0.000 1.395 52 H HN 0.074 nan 8.280 nan 0.000 0.530 53 L N 0.628 121.901 121.223 0.084 0.000 2.093 53 L HA -0.124 4.216 4.340 0.000 0.000 0.208 53 L C 2.386 179.270 176.870 0.024 0.000 1.085 53 L CA 1.626 56.494 54.840 0.047 0.000 0.755 53 L CB -0.956 41.115 42.059 0.019 0.000 0.904 53 L HN 0.287 nan 8.230 nan 0.000 0.435 54 T N -0.552 114.009 114.554 0.012 0.000 2.746 54 T HA -0.157 4.193 4.350 0.000 0.000 0.267 54 T C 1.991 176.634 174.700 -0.096 0.000 1.039 54 T CA 1.192 63.281 62.100 -0.019 0.000 1.142 54 T CB -0.379 68.487 68.868 -0.002 0.000 0.866 54 T HN 0.383 nan 8.240 nan 0.000 0.444 55 A N 1.263 124.042 122.820 -0.069 0.000 1.877 55 A HA -0.061 4.259 4.320 0.000 0.000 0.216 55 A C 2.619 180.131 177.584 -0.119 0.000 1.186 55 A CA 1.530 53.490 52.037 -0.129 0.000 0.620 55 A CB -1.130 17.827 19.000 -0.072 0.000 0.822 55 A HN 0.349 nan 8.150 nan 0.000 0.443 56 V N 0.224 120.125 119.914 -0.022 0.000 2.343 56 V HA -0.286 3.834 4.120 0.000 0.000 0.247 56 V C 2.450 178.574 176.094 0.050 0.000 1.051 56 V CA 2.402 64.734 62.300 0.053 0.000 1.036 56 V CB -0.726 31.155 31.823 0.097 0.000 0.654 56 V HN 0.553 nan 8.190 nan 0.000 0.451 57 K N 0.311 120.712 120.400 0.001 0.000 2.057 57 K HA -0.080 4.240 4.320 0.000 0.000 0.206 57 K C 2.339 178.918 176.600 -0.035 0.000 1.050 57 K CA 1.404 57.697 56.287 0.011 0.000 0.935 57 K CB -0.418 32.101 32.500 0.031 0.000 0.715 57 K HN 0.465 nan 8.250 nan 0.000 0.439 58 A N 1.691 124.364 122.820 -0.245 0.000 1.877 58 A HA -0.122 4.198 4.320 0.000 0.000 0.216 58 A C 2.404 179.796 177.584 -0.320 0.000 1.186 58 A CA 1.887 53.532 52.037 -0.653 0.000 0.620 58 A CB -0.715 17.403 19.000 -1.470 0.000 0.822 58 A HN 0.328 nan 8.150 nan 0.000 0.443 59 A N -0.301 122.406 122.820 -0.189 0.000 1.873 59 A HA -0.055 4.265 4.320 0.000 0.000 0.215 59 A C 2.132 179.799 177.584 0.137 0.000 1.186 59 A CA 2.132 54.160 52.037 -0.016 0.000 0.616 59 A CB -1.388 17.631 19.000 0.032 0.000 0.823 59 A HN 0.869 nan 8.150 nan 0.000 0.442 60 T N -2.491 112.148 114.554 0.140 0.000 3.473 60 T HA 0.262 4.612 4.350 0.000 0.000 0.247 60 T C 0.595 175.319 174.700 0.039 0.000 1.010 60 T CA 0.841 62.965 62.100 0.039 0.000 0.940 60 T CB 0.022 68.872 68.868 -0.031 0.000 1.068 60 T HN 0.695 nan 8.240 nan 0.000 0.604 61 E N -0.468 119.782 120.200 0.083 0.000 2.614 61 E HA 0.093 4.443 4.350 0.000 0.000 0.201 61 E C 1.233 177.951 176.600 0.196 0.000 0.889 61 E CA -0.209 56.282 56.400 0.151 0.000 1.564 61 E CB 0.359 30.200 29.700 0.235 0.000 1.623 61 E HN 0.343 nan 8.360 nan 0.000 0.898 62 I N 2.099 122.723 120.570 0.090 0.000 2.439 62 I HA -0.065 4.105 4.170 0.000 0.000 0.251 62 I C 2.183 178.365 176.117 0.107 0.000 1.139 62 I CA 0.798 62.107 61.300 0.016 0.000 1.438 62 I CB -0.974 36.928 38.000 -0.164 0.000 1.085 62 I HN 0.430 nan 8.210 nan 0.000 0.427 63 C N -0.428 118.927 119.300 0.091 0.000 3.098 63 C HA 0.683 5.143 4.460 0.000 0.000 0.265 63 C C 1.388 176.400 174.990 0.036 0.000 1.572 63 C CA -0.375 58.693 59.018 0.083 0.000 1.788 63 C CB -0.653 27.150 27.740 0.104 0.000 2.982 63 C HN 0.613 nan 8.230 nan 0.000 0.532 64 G N 1.911 110.730 108.800 0.031 0.000 2.395 64 G HA2 0.193 4.153 3.960 0.000 0.000 0.292 64 G HA3 0.193 4.153 3.960 0.000 0.000 0.292 64 G C 0.416 175.265 174.900 -0.086 0.000 0.953 64 G CA 0.626 45.721 45.100 -0.010 0.000 1.207 64 G HN 1.593 nan 8.290 nan 0.000 0.503 65 A N -0.021 122.693 122.820 -0.176 0.000 2.259 65 A HA 0.858 5.178 4.320 0.000 0.000 0.278 65 A C 0.705 178.098 177.584 -0.317 0.000 1.107 65 A CA 0.427 52.235 52.037 -0.382 0.000 0.828 65 A CB 0.946 19.422 19.000 -0.873 0.000 1.111 65 A HN 0.787 nan 8.150 nan 0.000 0.498 66 T N 0.587 114.913 114.554 -0.380 0.000 2.791 66 T HA 0.534 4.884 4.350 0.000 0.000 0.288 66 T C -0.796 173.724 174.700 -0.300 0.000 0.999 66 T CA -0.146 61.803 62.100 -0.251 0.000 0.952 66 T CB 0.740 69.500 68.868 -0.179 0.000 0.938 66 T HN 0.452 nan 8.240 nan 0.000 0.444 67 V N 3.188 122.979 119.914 -0.205 0.000 2.864 67 V HA 0.611 4.731 4.120 0.000 0.000 0.314 67 V C -0.353 175.693 176.094 -0.081 0.000 1.073 67 V CA -0.812 61.400 62.300 -0.147 0.000 0.956 67 V CB 2.269 34.039 31.823 -0.088 0.000 1.023 67 V HN 0.844 nan 8.190 nan 0.000 0.435 68 E N 1.293 121.458 120.200 -0.058 0.000 2.409 68 E HA 0.542 4.893 4.350 0.000 0.000 0.259 68 E C 0.262 176.850 176.600 -0.021 0.000 0.932 68 E CA 0.575 56.951 56.400 -0.040 0.000 0.809 68 E CB 0.993 30.665 29.700 -0.048 0.000 1.341 68 E HN 0.983 nan 8.360 nan 0.000 0.405 69 G N 2.463 111.259 108.800 -0.006 0.000 2.425 69 G HA2 -0.175 3.785 3.960 0.000 0.000 0.177 69 G HA3 -0.175 3.785 3.960 0.000 0.000 0.177 69 G C 0.535 175.447 174.900 0.020 0.000 0.999 69 G CA -0.195 44.910 45.100 0.008 0.000 0.723 69 G HN 0.649 nan 8.290 nan 0.000 0.491 70 A N 0.723 123.555 122.820 0.020 0.000 3.029 70 A HA 0.526 4.846 4.320 0.000 0.000 0.256 70 A C 0.463 178.061 177.584 0.022 0.000 1.913 70 A CA 0.950 53.005 52.037 0.030 0.000 1.493 70 A CB -0.537 18.481 19.000 0.031 0.000 0.918 70 A HN 0.498 nan 8.150 nan 0.000 0.616 71 E N -0.327 119.885 120.200 0.021 0.000 2.256 71 E HA 0.331 4.681 4.350 0.000 0.000 0.267 71 E C 0.784 177.391 176.600 0.012 0.000 0.892 71 E CA -0.870 55.538 56.400 0.014 0.000 0.775 71 E CB 1.272 30.977 29.700 0.009 0.000 1.207 71 E HN 0.162 nan 8.360 nan 0.000 0.420 72 L N 1.442 122.666 121.223 0.003 0.000 2.468 72 L HA -0.187 4.153 4.340 0.000 0.000 0.225 72 L C 0.825 177.689 176.870 -0.009 0.000 1.139 72 L CA 1.988 56.823 54.840 -0.009 0.000 0.792 72 L CB -0.203 41.848 42.059 -0.013 0.000 0.916 72 L HN 0.819 nan 8.230 nan 0.000 0.446 73 G N -2.002 106.800 108.800 0.003 0.000 3.528 73 G HA2 -0.011 3.949 3.960 0.000 0.000 0.266 73 G HA3 -0.011 3.949 3.960 0.000 0.000 0.266 73 G C 0.415 175.327 174.900 0.019 0.000 1.004 73 G CA 0.075 45.179 45.100 0.007 0.000 0.853 73 G HN 0.231 nan 8.290 nan 0.000 0.501 74 S N -0.021 115.694 115.700 0.024 0.000 2.552 74 S HA 0.060 4.530 4.470 0.000 0.000 0.289 74 S C 1.073 175.700 174.600 0.044 0.000 1.304 74 S CA 0.224 58.443 58.200 0.032 0.000 1.063 74 S CB 1.303 64.523 63.200 0.034 0.000 0.848 74 S HN 0.479 nan 8.310 nan 0.000 0.499 75 Q N 2.665 122.487 119.800 0.037 0.000 2.217 75 Q HA 0.271 4.611 4.340 0.000 0.000 0.217 75 Q C 0.363 176.388 176.000 0.041 0.000 0.844 75 Q CA -0.210 55.617 55.803 0.040 0.000 0.957 75 Q CB 0.352 29.108 28.738 0.029 0.000 1.127 75 Q HN 0.662 nan 8.270 nan 0.000 0.503 76 R N 0.333 120.856 120.500 0.037 0.000 2.744 76 R HA 0.587 4.927 4.340 0.000 0.000 0.279 76 R C -2.075 174.244 176.300 0.032 0.000 0.977 76 R CA -0.648 55.473 56.100 0.034 0.000 0.906 76 R CB 1.493 31.805 30.300 0.020 0.000 1.197 76 R HN 0.158 nan 8.270 nan 0.000 0.463 77 L N 3.424 124.664 121.223 0.027 0.000 2.466 77 L HA 0.605 4.945 4.340 0.000 0.000 0.258 77 L C -1.874 174.951 176.870 -0.075 0.000 0.973 77 L CA -0.639 54.202 54.840 0.002 0.000 0.826 77 L CB 2.313 44.400 42.059 0.046 0.000 1.372 77 L HN 0.694 nan 8.230 nan 0.000 0.409 78 L N 3.023 124.180 121.223 -0.111 0.000 2.436 78 L HA 0.708 5.048 4.340 0.000 0.000 0.268 78 L C -2.025 174.739 176.870 -0.177 0.000 0.974 78 L CA -0.378 54.355 54.840 -0.179 0.000 0.826 78 L CB 1.772 43.769 42.059 -0.103 0.000 1.291 78 L HN 0.606 nan 8.230 nan 0.000 0.406 79 F N 4.643 124.282 119.950 -0.519 0.000 2.585 79 F HA 0.579 5.106 4.527 0.000 0.000 0.319 79 F C -1.035 174.621 175.800 -0.240 0.000 1.165 79 F CA -0.464 57.303 58.000 -0.389 0.000 0.949 79 F CB 1.425 40.110 39.000 -0.524 0.000 1.218 79 F HN 0.399 nan 8.300 nan 0.000 0.453 80 R N 7.658 127.941 120.500 -0.361 0.000 2.358 80 R HA 0.365 4.705 4.340 0.000 0.000 0.309 80 R C -2.662 173.436 176.300 -0.337 0.000 1.026 80 R CA -1.778 54.215 56.100 -0.179 0.000 0.909 80 R CB 1.658 31.870 30.300 -0.147 0.000 1.153 80 R HN 0.383 nan 8.270 nan 0.000 0.515 81 P HA 0.222 nan 4.420 nan 0.000 0.277 81 P C -0.207 177.081 177.300 -0.020 0.000 1.276 81 P CA -0.069 63.017 63.100 -0.024 0.000 0.788 81 P CB 1.272 33.178 31.700 0.344 0.000 1.114 82 G N -1.029 107.780 108.800 0.015 0.000 3.137 82 G HA2 0.421 4.381 3.960 0.000 0.000 0.196 82 G HA3 0.421 4.381 3.960 0.000 0.000 0.196 82 G C -1.100 173.831 174.900 0.051 0.000 1.135 82 G CA -0.318 44.794 45.100 0.019 0.000 0.803 82 G HN 0.430 nan 8.290 nan 0.000 0.619 83 T N 1.159 115.745 114.554 0.053 0.000 2.817 83 T HA 0.437 4.787 4.350 0.000 0.000 0.293 83 T C 0.126 174.879 174.700 0.089 0.000 0.964 83 T CA -0.208 61.935 62.100 0.071 0.000 1.085 83 T CB 1.642 70.550 68.868 0.066 0.000 0.921 83 T HN 0.340 nan 8.240 nan 0.000 0.502 84 V N 5.704 125.680 119.914 0.103 0.000 2.415 84 V HA 0.171 4.291 4.120 0.000 0.000 0.267 84 V C 0.700 176.878 176.094 0.139 0.000 1.042 84 V CA -0.426 61.945 62.300 0.118 0.000 1.000 84 V CB -0.458 31.438 31.823 0.121 0.000 1.015 84 V HN 0.640 nan 8.190 nan 0.000 0.478 85 R N 3.704 124.305 120.500 0.169 0.000 2.349 85 R HA 0.479 4.819 4.340 0.000 0.000 0.299 85 R C 0.526 176.990 176.300 0.272 0.000 1.027 85 R CA -0.245 55.969 56.100 0.190 0.000 0.958 85 R CB 1.311 31.720 30.300 0.180 0.000 1.047 85 R HN 0.786 nan 8.270 nan 0.000 0.468 86 G N -0.131 108.784 108.800 0.191 0.000 2.476 86 G HA2 0.559 4.519 3.960 0.000 0.000 0.269 86 G HA3 0.559 4.519 3.960 0.000 0.000 0.269 86 G C -0.232 174.745 174.900 0.128 0.000 1.195 86 G CA 0.166 45.388 45.100 0.203 0.000 0.843 86 G HN 0.692 nan 8.290 nan 0.000 0.545 87 G N -0.326 108.536 108.800 0.104 0.000 2.336 87 G HA2 0.255 4.215 3.960 0.000 0.000 0.300 87 G HA3 0.255 4.215 3.960 0.000 0.000 0.300 87 G C -1.456 173.249 174.900 -0.325 0.000 1.375 87 G CA -0.699 44.267 45.100 -0.223 0.000 0.885 87 G HN 0.637 nan 8.290 nan 0.000 0.599 88 D N 0.566 120.744 120.400 -0.370 0.000 2.435 88 D HA 0.376 5.016 4.640 0.000 0.000 0.230 88 D C -0.579 175.512 176.300 -0.349 0.000 1.215 88 D CA 0.185 54.042 54.000 -0.238 0.000 0.947 88 D CB 0.083 40.785 40.800 -0.163 0.000 1.048 88 D HN 0.243 nan 8.370 nan 0.000 0.512 89 Y N 2.029 122.233 120.300 -0.160 0.000 2.432 89 Y HA 0.464 5.014 4.550 0.000 0.000 0.322 89 Y C 0.919 176.533 175.900 -0.477 0.000 1.246 89 Y CA -0.775 57.113 58.100 -0.353 0.000 1.268 89 Y CB 1.299 39.515 38.460 -0.407 0.000 1.276 89 Y HN 0.032 nan 8.280 nan 0.000 0.499 90 R N 2.289 122.489 120.500 -0.500 0.000 2.631 90 R HA 0.296 4.636 4.340 0.000 0.000 0.289 90 R C -2.032 173.967 176.300 -0.502 0.000 1.303 90 R CA -0.467 55.398 56.100 -0.391 0.000 0.989 90 R CB 0.797 30.988 30.300 -0.182 0.000 1.208 90 R HN 0.491 nan 8.270 nan 0.000 0.461 91 F N 0.909 120.893 119.950 0.056 0.000 2.450 91 F HA 0.761 5.288 4.527 0.000 0.000 0.328 91 F C 0.505 176.319 175.800 0.024 0.000 1.068 91 F CA -1.212 56.810 58.000 0.037 0.000 1.007 91 F CB 1.545 40.558 39.000 0.022 0.000 1.251 91 F HN 0.431 nan 8.300 nan 0.000 0.492 92 A N 2.338 125.285 122.820 0.212 0.000 2.547 92 A HA 0.646 4.966 4.320 0.000 0.000 0.279 92 A C -0.735 176.911 177.584 0.102 0.000 1.088 92 A CA -0.615 51.490 52.037 0.114 0.000 0.796 92 A CB 0.150 19.193 19.000 0.072 0.000 1.308 92 A HN 0.598 nan 8.150 nan 0.000 0.415 93 I N 1.413 122.033 120.570 0.085 0.000 3.110 93 I HA 0.561 4.731 4.170 0.000 0.000 0.314 93 I C 1.377 177.524 176.117 0.050 0.000 1.020 93 I CA -0.334 61.004 61.300 0.062 0.000 1.169 93 I CB 0.503 38.534 38.000 0.052 0.000 1.437 93 I HN 0.583 nan 8.210 nan 0.000 0.595 94 G N 1.288 110.114 108.800 0.043 0.000 2.937 94 G HA2 0.022 3.982 3.960 0.000 0.000 0.160 94 G HA3 0.022 3.982 3.960 0.000 0.000 0.160 94 G C 1.055 175.983 174.900 0.047 0.000 1.863 94 G CA 0.957 46.082 45.100 0.041 0.000 0.941 94 G HN 0.755 nan 8.290 nan 0.000 0.419 95 S N -1.201 114.534 115.700 0.057 0.000 2.731 95 S HA 0.391 4.861 4.470 0.000 0.000 0.244 95 S C 2.108 176.788 174.600 0.134 0.000 1.084 95 S CA 0.979 59.222 58.200 0.072 0.000 0.877 95 S CB 0.036 63.264 63.200 0.046 0.000 0.798 95 S HN 0.787 nan 8.310 nan 0.000 0.496 96 A N 1.829 124.737 122.820 0.146 0.000 2.235 96 A HA 0.549 4.869 4.320 0.000 0.000 0.208 96 A C 1.189 178.833 177.584 0.100 0.000 1.172 96 A CA 0.321 52.477 52.037 0.199 0.000 0.786 96 A CB -1.010 18.096 19.000 0.175 0.000 0.804 96 A HN 0.601 nan 8.150 nan 0.000 0.479 97 G N -0.570 108.276 108.800 0.076 0.000 2.415 97 G HA2 0.413 4.373 3.960 0.000 0.000 0.269 97 G HA3 0.413 4.373 3.960 0.000 0.000 0.269 97 G C -0.231 174.691 174.900 0.036 0.000 1.209 97 G CA 0.017 45.145 45.100 0.048 0.000 0.835 97 G HN 0.161 nan 8.290 nan 0.000 0.534 98 S N 0.619 116.329 115.700 0.017 0.000 2.438 98 S HA 0.229 4.699 4.470 0.000 0.000 0.316 98 S C 1.376 175.975 174.600 -0.003 0.000 1.084 98 S CA -0.900 57.298 58.200 -0.004 0.000 1.107 98 S CB 0.181 63.369 63.200 -0.021 0.000 0.981 98 S HN 0.638 nan 8.310 nan 0.000 0.466 99 C N 3.461 122.755 119.300 -0.011 0.000 2.403 99 C HA -0.112 4.348 4.460 0.000 0.000 0.277 99 C C 2.701 177.690 174.990 -0.001 0.000 1.248 99 C CA 1.422 60.440 59.018 0.000 0.000 1.762 99 C CB -1.878 25.852 27.740 -0.017 0.000 2.014 99 C HN 0.959 nan 8.230 nan 0.000 0.486 100 T N 2.366 116.911 114.554 -0.015 0.000 2.624 100 T HA -0.234 4.116 4.350 0.000 0.000 0.268 100 T C 1.571 176.281 174.700 0.017 0.000 1.041 100 T CA 1.829 63.933 62.100 0.006 0.000 1.159 100 T CB -0.592 68.279 68.868 0.005 0.000 0.863 100 T HN 0.517 nan 8.240 nan 0.000 0.434 101 L N 0.426 121.652 121.223 0.005 0.000 2.046 101 L HA -0.047 4.293 4.340 0.000 0.000 0.208 101 L C 2.839 179.684 176.870 -0.041 0.000 1.077 101 L CA 0.741 55.575 54.840 -0.010 0.000 0.747 101 L CB -0.894 41.161 42.059 -0.007 0.000 0.896 101 L HN 0.102 nan 8.230 nan 0.000 0.432 102 V N 0.160 120.050 119.914 -0.040 0.000 2.261 102 V HA -0.288 3.832 4.120 0.000 0.000 0.246 102 V C 2.475 178.518 176.094 -0.085 0.000 1.047 102 V CA 1.824 64.070 62.300 -0.090 0.000 1.015 102 V CB -0.302 31.489 31.823 -0.053 0.000 0.642 102 V HN 0.317 nan 8.190 nan 0.000 0.446 103 L N 0.222 121.433 121.223 -0.020 0.000 2.043 103 L HA -0.285 4.055 4.340 0.000 0.000 0.212 103 L C 2.645 179.492 176.870 -0.038 0.000 1.075 103 L CA 2.262 57.100 54.840 -0.004 0.000 0.752 103 L CB -0.640 41.431 42.059 0.022 0.000 0.891 103 L HN 0.566 nan 8.230 nan 0.000 0.432 104 Q N -2.017 117.764 119.800 -0.032 0.000 2.444 104 Q HA -0.042 4.298 4.340 0.000 0.000 0.206 104 Q C 1.485 177.408 176.000 -0.129 0.000 0.948 104 Q CA 1.022 56.797 55.803 -0.047 0.000 0.946 104 Q CB -0.107 28.644 28.738 0.021 0.000 1.027 104 Q HN 0.292 nan 8.270 nan 0.000 0.513 105 T N -0.045 114.417 114.554 -0.153 0.000 2.953 105 T HA 0.033 4.383 4.350 0.000 0.000 0.247 105 T C 1.844 176.399 174.700 -0.242 0.000 1.029 105 T CA 0.630 62.606 62.100 -0.206 0.000 1.144 105 T CB 0.131 68.877 68.868 -0.203 0.000 0.870 105 T HN 0.094 nan 8.240 nan 0.000 0.446 106 V N 1.675 121.455 119.914 -0.224 0.000 2.302 106 V HA 0.017 4.137 4.120 0.000 0.000 0.243 106 V C 2.487 178.445 176.094 -0.227 0.000 1.036 106 V CA 1.185 63.352 62.300 -0.222 0.000 1.020 106 V CB -0.625 31.075 31.823 -0.205 0.000 0.657 106 V HN 0.388 nan 8.190 nan 0.000 0.453 107 L N -0.086 121.015 121.223 -0.203 0.000 2.021 107 L HA -0.209 4.131 4.340 0.000 0.000 0.215 107 L C -0.000 176.421 176.870 -0.748 0.000 1.074 107 L CA 2.102 56.785 54.840 -0.262 0.000 0.760 107 L CB -1.914 40.095 42.059 -0.082 0.000 0.889 107 L HN 0.342 nan 8.230 nan 0.000 0.433 108 P HA -0.193 nan 4.420 nan 0.000 0.215 108 P C 1.533 178.424 177.300 -0.682 0.000 1.153 108 P CA 1.890 64.010 63.100 -1.632 0.000 0.853 108 P CB -0.025 31.071 31.700 -1.007 0.000 0.788 109 A N -0.426 122.186 122.820 -0.346 0.000 1.865 109 A HA -0.197 4.123 4.320 0.000 0.000 0.217 109 A C 2.143 179.770 177.584 0.071 0.000 1.191 109 A CA 1.572 53.559 52.037 -0.083 0.000 0.623 109 A CB -1.781 17.151 19.000 -0.112 0.000 0.826 109 A HN 0.124 nan 8.150 nan 0.000 0.444 110 L N -1.446 119.755 121.223 -0.038 0.000 2.447 110 L HA -0.191 4.150 4.340 0.000 0.000 0.225 110 L C 2.082 179.062 176.870 0.183 0.000 1.148 110 L CA 0.318 55.198 54.840 0.067 0.000 0.808 110 L CB -0.388 41.694 42.059 0.038 0.000 0.928 110 L HN 0.606 nan 8.230 nan 0.000 0.448 111 W N -1.019 120.363 121.300 0.137 0.000 2.678 111 W HA -0.027 4.633 4.660 0.000 0.000 0.256 111 W C 1.432 177.743 176.519 -0.348 0.000 1.280 111 W CA 0.251 57.528 57.345 -0.114 0.000 1.345 111 W CB -0.572 28.773 29.460 -0.191 0.000 1.118 111 W HN 0.111 nan 8.180 nan 0.000 0.629 112 F N -0.374 119.726 119.950 0.252 0.000 2.683 112 F HA 0.480 5.007 4.527 0.000 0.000 0.306 112 F C 1.318 177.191 175.800 0.121 0.000 1.102 112 F CA -0.776 57.334 58.000 0.183 0.000 1.244 112 F CB -0.954 38.149 39.000 0.171 0.000 1.029 112 F HN -0.326 nan 8.300 nan 0.000 0.545 113 A N 0.764 123.723 122.820 0.232 0.000 2.386 113 A HA 0.123 4.443 4.320 0.000 0.000 0.246 113 A C 1.427 179.092 177.584 0.135 0.000 1.089 113 A CA 0.119 52.261 52.037 0.174 0.000 0.790 113 A CB 0.137 19.236 19.000 0.165 0.000 1.042 113 A HN 0.402 nan 8.150 nan 0.000 0.497 114 D N 0.025 120.496 120.400 0.118 0.000 2.392 114 D HA 0.200 4.840 4.640 0.000 0.000 0.228 114 D C 0.609 176.948 176.300 0.065 0.000 1.003 114 D CA 1.130 55.182 54.000 0.086 0.000 0.917 114 D CB -0.195 40.650 40.800 0.076 0.000 0.890 114 D HN 0.765 nan 8.370 nan 0.000 0.532 115 G N 0.091 108.935 108.800 0.073 0.000 2.548 115 G HA2 0.411 4.371 3.960 0.000 0.000 0.301 115 G HA3 0.411 4.371 3.960 0.000 0.000 0.301 115 G C -3.202 171.737 174.900 0.065 0.000 1.349 115 G CA -1.086 44.045 45.100 0.052 0.000 0.792 115 G HN -0.113 nan 8.290 nan 0.000 0.481 116 P HA 0.373 nan 4.420 nan 0.000 0.274 116 P C -0.390 176.961 177.300 0.085 0.000 1.231 116 P CA 0.059 63.193 63.100 0.056 0.000 0.790 116 P CB 1.603 33.320 31.700 0.028 0.000 0.951 117 S N 1.615 117.385 115.700 0.116 0.000 2.745 117 S HA 0.764 5.234 4.470 0.000 0.000 0.306 117 S C -0.519 174.161 174.600 0.132 0.000 1.137 117 S CA -0.908 57.391 58.200 0.165 0.000 0.900 117 S CB 2.150 65.512 63.200 0.269 0.000 1.176 117 S HN 0.579 nan 8.310 nan 0.000 0.520 118 R N 0.289 120.884 120.500 0.159 0.000 2.564 118 R HA 0.679 5.019 4.340 0.000 0.000 0.284 118 R C -2.296 174.095 176.300 0.152 0.000 1.031 118 R CA -0.449 55.714 56.100 0.105 0.000 0.904 118 R CB 1.515 31.840 30.300 0.040 0.000 1.199 118 R HN 0.541 nan 8.270 nan 0.000 0.443 119 V N 3.068 123.049 119.914 0.111 0.000 2.604 119 V HA 0.492 4.612 4.120 0.000 0.000 0.305 119 V C -0.613 175.500 176.094 0.032 0.000 1.043 119 V CA -0.725 61.632 62.300 0.096 0.000 0.888 119 V CB 1.821 33.738 31.823 0.157 0.000 0.995 119 V HN 0.707 nan 8.190 nan 0.000 0.429 120 E N 3.040 123.219 120.200 -0.035 0.000 2.241 120 E HA 0.625 4.975 4.350 0.000 0.000 0.263 120 E C -1.895 174.695 176.600 -0.017 0.000 0.882 120 E CA -0.214 56.169 56.400 -0.029 0.000 0.769 120 E CB 2.356 32.024 29.700 -0.054 0.000 1.185 120 E HN 0.449 nan 8.360 nan 0.000 0.415 121 V N 1.792 121.730 119.914 0.039 0.000 3.103 121 V HA 0.633 4.753 4.120 0.000 0.000 0.318 121 V C -0.317 175.802 176.094 0.042 0.000 1.114 121 V CA -0.749 61.608 62.300 0.096 0.000 1.020 121 V CB 2.205 34.108 31.823 0.134 0.000 1.085 121 V HN 0.709 nan 8.190 nan 0.000 0.446 122 S N 0.034 115.766 115.700 0.053 0.000 2.541 122 S HA 0.966 5.436 4.470 0.000 0.000 0.280 122 S C 0.079 174.696 174.600 0.029 0.000 1.112 122 S CA 0.014 58.228 58.200 0.024 0.000 0.925 122 S CB 1.815 65.030 63.200 0.025 0.000 1.067 122 S HN 1.648 nan 8.310 nan 0.000 0.479 123 G N 0.896 109.703 108.800 0.011 0.000 2.288 123 G HA2 0.384 4.344 3.960 0.000 0.000 0.227 123 G HA3 0.384 4.344 3.960 0.000 0.000 0.227 123 G C -0.316 174.586 174.900 0.003 0.000 1.339 123 G CA -0.374 44.737 45.100 0.019 0.000 1.057 123 G HN 1.081 nan 8.290 nan 0.000 0.470 124 G N -0.224 108.587 108.800 0.019 0.000 2.364 124 G HA2 0.543 4.503 3.960 0.000 0.000 0.267 124 G HA3 0.543 4.503 3.960 0.000 0.000 0.267 124 G C 1.049 175.915 174.900 -0.056 0.000 1.233 124 G CA 1.272 46.377 45.100 0.008 0.000 0.885 124 G HN 1.551 nan 8.290 nan 0.000 0.490 125 T N -0.570 113.907 114.554 -0.130 0.000 3.023 125 T HA 0.141 4.491 4.350 0.000 0.000 0.249 125 T C 0.140 174.734 174.700 -0.176 0.000 1.050 125 T CA 0.272 62.259 62.100 -0.189 0.000 1.088 125 T CB 0.430 69.103 68.868 -0.326 0.000 0.946 125 T HN 0.344 nan 8.240 nan 0.000 0.480 126 D N 2.292 122.587 120.400 -0.174 0.000 2.420 126 D HA 0.396 5.036 4.640 0.000 0.000 0.255 126 D C -1.115 175.208 176.300 0.038 0.000 1.185 126 D CA -0.517 53.423 54.000 -0.099 0.000 0.904 126 D CB 0.626 41.322 40.800 -0.174 0.000 1.102 126 D HN 0.137 nan 8.370 nan 0.000 0.534 127 N N 2.916 121.617 118.700 0.002 0.000 2.407 127 N HA 0.219 4.959 4.740 0.000 0.000 0.277 127 N C -1.901 173.586 175.510 -0.039 0.000 0.995 127 N CA -1.561 51.488 53.050 -0.002 0.000 0.903 127 N CB 2.144 40.544 38.487 -0.146 0.000 1.218 127 N HN -0.021 nan 8.380 nan 0.000 0.487 128 P HA -0.147 nan 4.420 nan 0.000 0.219 128 P C -0.027 177.255 177.300 -0.031 0.000 1.161 128 P CA 1.622 64.742 63.100 0.034 0.000 0.909 128 P CB 0.296 32.051 31.700 0.091 0.000 0.793 129 S N -0.523 115.113 115.700 -0.106 0.000 2.512 129 S HA 0.636 5.106 4.470 0.000 0.000 0.291 129 S C -0.187 174.345 174.600 -0.114 0.000 1.151 129 S CA 0.099 58.244 58.200 -0.092 0.000 1.120 129 S CB -0.021 63.127 63.200 -0.088 0.000 1.029 129 S HN 0.329 nan 8.310 nan 0.000 0.485 130 A N 3.925 126.688 122.820 -0.095 0.000 2.549 130 A HA 0.430 4.750 4.320 0.000 0.000 0.308 130 A C -3.344 174.135 177.584 -0.175 0.000 0.881 130 A CA -1.196 50.776 52.037 -0.109 0.000 0.562 130 A CB -0.135 18.800 19.000 -0.108 0.000 1.429 130 A HN 0.401 nan 8.150 nan 0.000 0.463 131 P HA 0.534 nan 4.420 nan 0.000 0.293 131 P C -2.809 174.250 177.300 -0.402 0.000 1.300 131 P CA -1.194 61.613 63.100 -0.488 0.000 0.792 131 P CB 0.635 31.783 31.700 -0.919 0.000 0.925 132 P HA 0.038 nan 4.420 nan 0.000 0.270 132 P C 0.971 178.053 177.300 -0.363 0.000 1.223 132 P CA 0.088 62.922 63.100 -0.443 0.000 0.785 132 P CB 0.335 31.670 31.700 -0.608 0.000 0.923 133 A N 1.533 124.215 122.820 -0.230 0.000 2.121 133 A HA -0.170 4.150 4.320 0.000 0.000 0.218 133 A C 1.453 178.941 177.584 -0.161 0.000 1.154 133 A CA 1.759 53.700 52.037 -0.160 0.000 0.679 133 A CB -1.238 17.672 19.000 -0.150 0.000 0.795 133 A HN 0.550 nan 8.150 nan 0.000 0.458 134 D N -1.093 119.200 120.400 -0.179 0.000 2.178 134 D HA -0.114 4.526 4.640 0.000 0.000 0.202 134 D C 1.450 177.732 176.300 -0.030 0.000 0.974 134 D CA 1.250 55.232 54.000 -0.030 0.000 0.841 134 D CB -0.289 40.643 40.800 0.220 0.000 0.953 134 D HN 0.549 nan 8.370 nan 0.000 0.478 135 F N 1.706 121.430 119.950 -0.378 0.000 2.147 135 F HA -0.246 4.281 4.527 0.000 0.000 0.301 135 F C 1.647 177.383 175.800 -0.108 0.000 1.084 135 F CA 1.202 59.062 58.000 -0.233 0.000 1.268 135 F CB -0.257 38.432 39.000 -0.519 0.000 1.009 135 F HN -0.095 nan 8.300 nan 0.000 0.486 136 I N 1.962 122.138 120.570 -0.657 0.000 2.058 136 I HA -0.321 3.849 4.170 0.000 0.000 0.235 136 I C 2.735 178.629 176.117 -0.371 0.000 1.053 136 I CA 2.209 63.157 61.300 -0.587 0.000 1.313 136 I CB -1.583 36.265 38.000 -0.255 0.000 1.039 136 I HN 0.276 nan 8.210 nan 0.000 0.396 137 R N 1.900 122.277 120.500 -0.204 0.000 2.080 137 R HA -0.157 4.183 4.340 0.000 0.000 0.236 137 R C 2.193 178.427 176.300 -0.109 0.000 1.137 137 R CA 1.582 57.609 56.100 -0.122 0.000 0.943 137 R CB -0.687 29.576 30.300 -0.063 0.000 0.846 137 R HN 0.347 nan 8.270 nan 0.000 0.431 138 R N 0.459 120.917 120.500 -0.070 0.000 2.275 138 R HA 0.089 4.429 4.340 0.000 0.000 0.199 138 R C 1.539 177.798 176.300 -0.069 0.000 0.989 138 R CA 0.715 56.793 56.100 -0.037 0.000 1.016 138 R CB 0.378 30.701 30.300 0.037 0.000 0.918 138 R HN 0.191 nan 8.270 nan 0.000 0.473 139 V N 0.141 119.974 119.914 -0.135 0.000 3.102 139 V HA -0.014 4.106 4.120 0.000 0.000 0.225 139 V C 1.764 177.753 176.094 -0.175 0.000 1.301 139 V CA 0.364 62.589 62.300 -0.125 0.000 1.308 139 V CB -0.024 31.810 31.823 0.020 0.000 1.129 139 V HN 0.211 nan 8.190 nan 0.000 0.502 140 L N -0.853 120.160 121.223 -0.351 0.000 2.298 140 L HA 0.267 4.607 4.340 0.000 0.000 0.209 140 L C 2.087 178.856 176.870 -0.169 0.000 1.084 140 L CA 1.371 56.079 54.840 -0.220 0.000 0.816 140 L CB -0.454 41.491 42.059 -0.191 0.000 0.967 140 L HN 0.303 nan 8.230 nan 0.000 0.460 141 E N 1.218 121.301 120.200 -0.196 0.000 2.208 141 E HA -0.193 4.157 4.350 0.000 0.000 0.202 141 E C -0.791 175.726 176.600 -0.140 0.000 1.014 141 E CA 2.347 58.661 56.400 -0.143 0.000 0.819 141 E CB -0.617 29.006 29.700 -0.130 0.000 0.735 141 E HN 0.517 nan 8.360 nan 0.000 0.469 142 P HA -0.061 nan 4.420 nan 0.000 0.221 142 P C 0.837 178.076 177.300 -0.101 0.000 1.155 142 P CA 0.700 63.733 63.100 -0.112 0.000 0.812 142 P CB 0.195 31.841 31.700 -0.089 0.000 0.801 143 L N -1.485 119.687 121.223 -0.084 0.000 2.056 143 L HA -0.137 4.203 4.340 0.000 0.000 0.207 143 L C 2.128 178.949 176.870 -0.082 0.000 1.078 143 L CA 1.572 56.376 54.840 -0.059 0.000 0.749 143 L CB -1.617 40.420 42.059 -0.037 0.000 0.901 143 L HN -0.086 nan 8.230 nan 0.000 0.433 144 L N -0.216 120.940 121.223 -0.111 0.000 1.990 144 L HA -0.245 4.095 4.340 0.000 0.000 0.213 144 L C 2.724 179.456 176.870 -0.229 0.000 1.072 144 L CA 2.141 56.877 54.840 -0.172 0.000 0.755 144 L CB -1.749 40.194 42.059 -0.193 0.000 0.889 144 L HN 0.282 nan 8.230 nan 0.000 0.432 145 A N -0.809 121.863 122.820 -0.247 0.000 1.903 145 A HA -0.310 4.010 4.320 0.000 0.000 0.219 145 A C 2.386 179.815 177.584 -0.258 0.000 1.191 145 A CA 2.302 54.133 52.037 -0.342 0.000 0.638 145 A CB -0.585 18.240 19.000 -0.291 0.000 0.823 145 A HN 0.434 nan 8.150 nan 0.000 0.451 146 K N -0.558 119.752 120.400 -0.150 0.000 2.211 146 K HA 0.032 4.352 4.320 0.000 0.000 0.203 146 K C 1.371 177.943 176.600 -0.047 0.000 1.050 146 K CA 1.211 57.449 56.287 -0.083 0.000 0.945 146 K CB -0.247 32.226 32.500 -0.044 0.000 0.732 146 K HN 0.640 nan 8.250 nan 0.000 0.451 147 I N -0.298 120.243 120.570 -0.049 0.000 3.444 147 I HA 0.019 4.189 4.170 0.000 0.000 0.287 147 I C 1.133 177.268 176.117 0.030 0.000 1.302 147 I CA 0.562 61.888 61.300 0.044 0.000 1.368 147 I CB -0.242 37.800 38.000 0.071 0.000 1.048 147 I HN 0.341 nan 8.210 nan 0.000 0.487 148 G N 1.851 110.582 108.800 -0.115 0.000 2.175 148 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 148 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 148 G C 0.183 174.935 174.900 -0.245 0.000 0.982 148 G CA -0.425 44.573 45.100 -0.170 0.000 0.641 148 G HN 0.332 nan 8.290 nan 0.000 0.527 149 I N 1.440 121.803 120.570 -0.345 0.000 2.441 149 I HA 0.433 4.603 4.170 0.000 0.000 0.287 149 I C 0.175 176.115 176.117 -0.297 0.000 1.049 149 I CA -0.739 60.289 61.300 -0.453 0.000 1.381 149 I CB 0.843 38.383 38.000 -0.766 0.000 1.409 149 I HN 0.076 nan 8.210 nan 0.000 0.523 150 H N 5.075 123.946 119.070 -0.333 0.000 2.685 150 H HA 0.472 5.028 4.556 0.000 0.000 0.307 150 H C -0.652 174.617 175.328 -0.099 0.000 1.017 150 H CA -0.550 55.386 56.048 -0.187 0.000 1.237 150 H CB 0.921 30.594 29.762 -0.148 0.000 1.409 150 H HN 0.494 nan 8.280 nan 0.000 0.488 151 Q N 2.544 122.335 119.800 -0.015 0.000 2.421 151 Q HA 0.475 4.815 4.340 0.000 0.000 0.280 151 Q C -1.556 174.446 176.000 0.002 0.000 1.085 151 Q CA -0.980 54.851 55.803 0.048 0.000 0.807 151 Q CB 2.551 31.353 28.738 0.107 0.000 1.405 151 Q HN 0.638 nan 8.270 nan 0.000 0.419 152 Q N 1.961 121.773 119.800 0.019 0.000 2.275 152 Q HA 0.367 4.707 4.340 0.000 0.000 0.258 152 Q C -1.702 174.299 176.000 0.002 0.000 0.960 152 Q CA -0.342 55.458 55.803 -0.005 0.000 0.801 152 Q CB 2.327 31.063 28.738 -0.004 0.000 1.302 152 Q HN 0.754 nan 8.270 nan 0.000 0.433 153 T N 2.545 117.089 114.554 -0.016 0.000 2.795 153 T HA 0.467 4.817 4.350 0.000 0.000 0.282 153 T C -0.565 174.118 174.700 -0.027 0.000 0.980 153 T CA -0.248 61.840 62.100 -0.019 0.000 1.012 153 T CB 1.484 70.328 68.868 -0.039 0.000 0.936 153 T HN 0.401 nan 8.240 nan 0.000 0.457 154 T N 4.581 119.121 114.554 -0.025 0.000 2.809 154 T HA 0.365 4.715 4.350 0.000 0.000 0.284 154 T C -0.284 174.387 174.700 -0.048 0.000 0.992 154 T CA -0.689 61.395 62.100 -0.027 0.000 0.957 154 T CB 0.725 69.584 68.868 -0.015 0.000 0.942 154 T HN 0.268 nan 8.240 nan 0.000 0.439 155 L N 4.626 125.809 121.223 -0.066 0.000 2.416 155 L HA 0.275 4.615 4.340 0.000 0.000 0.272 155 L C 0.290 177.100 176.870 -0.101 0.000 1.161 155 L CA 0.304 55.064 54.840 -0.135 0.000 0.845 155 L CB 0.805 42.757 42.059 -0.178 0.000 1.119 155 L HN 0.727 nan 8.230 nan 0.000 0.464 156 L N 4.055 125.210 121.223 -0.114 0.000 2.878 156 L HA 0.383 4.723 4.340 0.000 0.000 0.253 156 L C 0.535 177.372 176.870 -0.056 0.000 1.135 156 L CA 0.100 54.904 54.840 -0.059 0.000 0.943 156 L CB 0.056 42.091 42.059 -0.040 0.000 1.307 156 L HN 0.510 nan 8.230 nan 0.000 0.545 157 R N -0.523 119.907 120.500 -0.117 0.000 2.604 157 R HA 0.310 4.650 4.340 0.000 0.000 0.261 157 R C -1.524 174.651 176.300 -0.209 0.000 1.080 157 R CA -0.548 55.511 56.100 -0.068 0.000 0.917 157 R CB 1.585 31.866 30.300 -0.032 0.000 1.252 157 R HN 0.020 nan 8.270 nan 0.000 0.456 158 H N -0.009 119.018 119.070 -0.071 0.000 2.479 158 H HA 0.477 5.033 4.556 0.000 0.000 0.335 158 H C -0.063 175.144 175.328 -0.202 0.000 1.142 158 H CA -0.217 55.693 56.048 -0.230 0.000 1.234 158 H CB 2.184 31.739 29.762 -0.345 0.000 1.503 158 H HN 0.755 nan 8.280 nan 0.000 0.510 159 G N 2.564 111.215 108.800 -0.248 0.000 2.730 159 G HA2 0.406 4.366 3.960 0.000 0.000 0.291 159 G HA3 0.406 4.366 3.960 0.000 0.000 0.291 159 G C -1.270 173.549 174.900 -0.135 0.000 1.456 159 G CA -0.441 44.616 45.100 -0.072 0.000 0.996 159 G HN 0.292 nan 8.290 nan 0.000 0.528 160 F N 1.996 122.000 119.950 0.090 0.000 2.411 160 F HA 0.295 4.822 4.527 0.000 0.000 0.355 160 F C 0.557 176.417 175.800 0.100 0.000 1.117 160 F CA -0.930 57.131 58.000 0.101 0.000 1.139 160 F CB 1.067 40.110 39.000 0.072 0.000 1.120 160 F HN 0.541 nan 8.300 nan 0.000 0.493 161 Y N 7.054 127.444 120.300 0.150 0.000 2.895 161 Y HA 0.024 4.574 4.550 0.000 0.000 0.334 161 Y C -1.334 174.636 175.900 0.117 0.000 1.261 161 Y CA -1.717 56.443 58.100 0.100 0.000 1.560 161 Y CB 0.550 39.051 38.460 0.068 0.000 1.253 161 Y HN 0.402 nan 8.280 nan 0.000 0.582 162 P HA 0.146 nan 4.420 nan 0.000 0.262 162 P C 0.486 177.679 177.300 -0.179 0.000 1.304 162 P CA 0.888 63.596 63.100 -0.653 0.000 0.859 162 P CB 0.226 31.484 31.700 -0.737 0.000 1.310 163 A N 0.876 123.671 122.820 -0.042 0.000 1.835 163 A HA 0.336 4.656 4.320 0.000 0.000 0.215 163 A C 1.383 178.989 177.584 0.037 0.000 1.199 163 A CA 1.771 53.819 52.037 0.019 0.000 0.615 163 A CB -1.478 17.572 19.000 0.082 0.000 0.838 163 A HN 0.438 nan 8.150 nan 0.000 0.444 164 G N -3.751 105.089 108.800 0.065 0.000 2.627 164 G HA2 0.389 4.349 3.960 0.000 0.000 0.214 164 G HA3 0.389 4.349 3.960 0.000 0.000 0.214 164 G C 1.091 176.019 174.900 0.047 0.000 1.331 164 G CA 0.638 45.769 45.100 0.052 0.000 0.891 164 G HN 2.211 nan 8.290 nan 0.000 0.539 165 G N -1.652 107.167 108.800 0.030 0.000 2.141 165 G HA2 0.316 4.276 3.960 0.000 0.000 0.242 165 G HA3 0.316 4.276 3.960 0.000 0.000 0.242 165 G C 1.503 176.407 174.900 0.007 0.000 0.982 165 G CA 1.144 46.259 45.100 0.026 0.000 0.662 165 G HN 2.406 nan 8.290 nan 0.000 0.527 166 G N -1.414 107.373 108.800 -0.021 0.000 2.528 166 G HA2 0.708 4.668 3.960 0.000 0.000 0.289 166 G HA3 0.708 4.668 3.960 0.000 0.000 0.289 166 G C -0.617 174.244 174.900 -0.066 0.000 1.192 166 G CA 0.017 45.072 45.100 -0.074 0.000 0.921 166 G HN 1.109 nan 8.290 nan 0.000 0.512 167 V N -0.044 119.812 119.914 -0.097 0.000 2.711 167 V HA 0.466 4.586 4.120 0.000 0.000 0.304 167 V C -0.641 175.397 176.094 -0.093 0.000 1.097 167 V CA -0.578 61.682 62.300 -0.068 0.000 0.906 167 V CB 1.728 33.523 31.823 -0.046 0.000 1.015 167 V HN 0.612 nan 8.190 nan 0.000 0.427 168 V N 2.823 122.697 119.914 -0.068 0.000 2.789 168 V HA 0.975 5.095 4.120 0.000 0.000 0.311 168 V C -0.109 175.966 176.094 -0.031 0.000 1.073 168 V CA -0.464 61.794 62.300 -0.070 0.000 0.921 168 V CB 2.101 33.882 31.823 -0.070 0.000 1.009 168 V HN 1.104 nan 8.190 nan 0.000 0.426 169 A N 2.400 125.205 122.820 -0.026 0.000 2.408 169 A HA 0.825 5.145 4.320 0.000 0.000 0.295 169 A C -0.457 177.130 177.584 0.005 0.000 1.040 169 A CA -0.479 51.555 52.037 -0.005 0.000 0.707 169 A CB 1.730 20.723 19.000 -0.011 0.000 1.235 169 A HN 0.702 nan 8.150 nan 0.000 0.418 170 T N 1.868 116.438 114.554 0.028 0.000 2.855 170 T HA 0.550 4.900 4.350 0.000 0.000 0.281 170 T C -0.543 174.191 174.700 0.057 0.000 1.007 170 T CA -0.497 61.627 62.100 0.040 0.000 1.009 170 T CB 1.451 70.356 68.868 0.061 0.000 0.983 170 T HN 0.636 nan 8.240 nan 0.000 0.455 171 E N 1.523 121.756 120.200 0.055 0.000 2.183 171 E HA 0.639 4.989 4.350 0.000 0.000 0.271 171 E C -0.809 175.842 176.600 0.085 0.000 0.919 171 E CA -0.678 55.759 56.400 0.062 0.000 0.781 171 E CB 2.194 31.918 29.700 0.040 0.000 1.140 171 E HN 0.272 nan 8.360 nan 0.000 0.402 172 V N 0.901 120.878 119.914 0.105 0.000 3.155 172 V HA 0.593 4.713 4.120 0.000 0.000 0.313 172 V C -0.352 175.803 176.094 0.101 0.000 1.162 172 V CA -0.767 61.616 62.300 0.139 0.000 1.048 172 V CB 2.297 34.240 31.823 0.201 0.000 1.092 172 V HN 0.594 nan 8.190 nan 0.000 0.447 173 S N 1.639 117.395 115.700 0.093 0.000 2.592 173 S HA 0.452 4.922 4.470 0.000 0.000 0.275 173 S C -3.018 171.570 174.600 -0.019 0.000 1.169 173 S CA -0.618 57.594 58.200 0.020 0.000 0.958 173 S CB 2.328 65.509 63.200 -0.032 0.000 1.095 173 S HN 0.685 nan 8.310 nan 0.000 0.471 174 P HA -0.007 nan 4.420 nan 0.000 0.260 174 P C -0.282 176.896 177.300 -0.205 0.000 1.172 174 P CA -0.034 63.018 63.100 -0.080 0.000 0.760 174 P CB 0.250 31.928 31.700 -0.037 0.000 0.773 175 V N 3.991 123.707 119.914 -0.331 0.000 2.458 175 V HA -0.028 4.092 4.120 0.000 0.000 0.287 175 V C 1.839 177.701 176.094 -0.386 0.000 1.009 175 V CA 1.063 63.065 62.300 -0.497 0.000 1.091 175 V CB -0.078 31.241 31.823 -0.840 0.000 0.960 175 V HN 0.745 nan 8.190 nan 0.000 0.476 176 A N 5.153 127.759 122.820 -0.356 0.000 1.826 176 A HA 0.131 4.451 4.320 0.000 0.000 0.214 176 A C 1.073 178.527 177.584 -0.216 0.000 1.212 176 A CA 0.990 52.884 52.037 -0.237 0.000 0.605 176 A CB -0.045 18.820 19.000 -0.224 0.000 0.861 176 A HN 0.701 nan 8.150 nan 0.000 0.447 177 S N -1.938 113.600 115.700 -0.269 0.000 2.549 177 S HA 0.692 5.162 4.470 0.000 0.000 0.280 177 S C -1.263 173.146 174.600 -0.319 0.000 1.109 177 S CA -0.510 57.582 58.200 -0.181 0.000 0.905 177 S CB 1.337 64.491 63.200 -0.076 0.000 1.081 177 S HN 0.214 nan 8.310 nan 0.000 0.477 178 F N 2.212 122.160 119.950 -0.003 0.000 2.399 178 F HA 0.515 5.042 4.527 0.000 0.000 0.328 178 F C 0.848 176.648 175.800 -0.000 0.000 1.084 178 F CA -0.519 57.479 58.000 -0.004 0.000 1.053 178 F CB 1.207 40.223 39.000 0.027 0.000 1.209 178 F HN 0.442 nan 8.300 nan 0.000 0.502 179 N N 0.054 118.897 118.700 0.238 0.000 2.402 179 N HA 0.399 5.139 4.740 0.000 0.000 0.294 179 N C -1.212 174.375 175.510 0.129 0.000 1.203 179 N CA -0.585 52.542 53.050 0.130 0.000 0.838 179 N CB 1.737 40.264 38.487 0.066 0.000 1.306 179 N HN 0.360 nan 8.380 nan 0.000 0.510 180 T N 1.332 115.935 114.554 0.082 0.000 2.749 180 T HA 0.234 4.584 4.350 0.000 0.000 0.287 180 T C 0.082 174.820 174.700 0.063 0.000 0.970 180 T CA -0.526 61.613 62.100 0.066 0.000 0.980 180 T CB 0.610 69.506 68.868 0.047 0.000 0.924 180 T HN 0.158 nan 8.240 nan 0.000 0.456 181 L N 4.560 125.829 121.223 0.077 0.000 2.261 181 L HA 0.360 4.700 4.340 0.000 0.000 0.289 181 L C -0.292 176.638 176.870 0.100 0.000 1.059 181 L CA -0.138 54.753 54.840 0.085 0.000 0.816 181 L CB 0.695 42.815 42.059 0.103 0.000 1.191 181 L HN 0.747 nan 8.230 nan 0.000 0.431 182 Q N 5.988 125.837 119.800 0.082 0.000 2.506 182 Q HA 0.458 4.798 4.340 0.000 0.000 0.242 182 Q C -0.891 175.165 176.000 0.093 0.000 1.060 182 Q CA -0.263 55.589 55.803 0.081 0.000 0.826 182 Q CB 1.753 30.523 28.738 0.053 0.000 1.169 182 Q HN 0.651 nan 8.270 nan 0.000 0.521 183 L N -0.235 121.070 121.223 0.137 0.000 2.332 183 L HA 0.758 5.098 4.340 0.000 0.000 0.269 183 L C 0.737 177.690 176.870 0.138 0.000 1.016 183 L CA -0.351 54.577 54.840 0.146 0.000 0.809 183 L CB 1.718 43.898 42.059 0.202 0.000 1.280 183 L HN 0.742 nan 8.230 nan 0.000 0.447 184 G N -0.109 108.764 108.800 0.122 0.000 3.353 184 G HA2 0.036 3.997 3.960 0.000 0.000 0.127 184 G HA3 0.036 3.997 3.960 0.000 0.000 0.127 184 G C -0.577 174.376 174.900 0.088 0.000 1.167 184 G CA -0.368 44.791 45.100 0.099 0.000 1.459 184 G HN 0.414 nan 8.290 nan 0.000 0.702 185 E N 1.146 121.383 120.200 0.062 0.000 2.360 185 E HA 0.194 4.544 4.350 0.000 0.000 0.269 185 E C 1.135 177.765 176.600 0.051 0.000 1.022 185 E CA -0.357 56.070 56.400 0.045 0.000 0.887 185 E CB 2.364 32.082 29.700 0.030 0.000 0.990 185 E HN 0.491 nan 8.360 nan 0.000 0.426 186 R N 2.594 123.114 120.500 0.034 0.000 2.148 186 R HA -0.098 4.242 4.340 0.000 0.000 0.227 186 R C 0.857 177.176 176.300 0.033 0.000 1.103 186 R CA 1.361 57.482 56.100 0.036 0.000 0.983 186 R CB -0.082 30.191 30.300 -0.044 0.000 0.874 186 R HN 0.769 nan 8.270 nan 0.000 0.451 187 G N -0.084 108.727 108.800 0.018 0.000 2.760 187 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 187 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 187 G C -1.208 173.699 174.900 0.012 0.000 1.359 187 G CA -0.247 44.864 45.100 0.019 0.000 0.861 187 G HN 0.424 nan 8.290 nan 0.000 0.541 188 N N -0.618 118.092 118.700 0.015 0.000 2.518 188 N HA 0.403 5.143 4.740 0.000 0.000 0.283 188 N C 0.580 176.101 175.510 0.019 0.000 1.119 188 N CA -0.662 52.397 53.050 0.015 0.000 0.983 188 N CB 0.825 39.323 38.487 0.017 0.000 1.139 188 N HN 0.424 nan 8.380 nan 0.000 0.465 189 I N 1.970 122.553 120.570 0.020 0.000 2.948 189 I HA -0.174 3.996 4.170 0.000 0.000 0.290 189 I C 1.341 177.462 176.117 0.006 0.000 1.226 189 I CA 0.657 61.969 61.300 0.020 0.000 1.413 189 I CB 0.847 38.865 38.000 0.030 0.000 1.352 189 I HN 0.365 nan 8.210 nan 0.000 0.597 190 V N 3.476 123.376 119.914 -0.024 0.000 3.473 190 V HA 0.232 4.352 4.120 0.000 0.000 0.253 190 V C 0.116 176.132 176.094 -0.129 0.000 1.340 190 V CA 0.406 62.689 62.300 -0.030 0.000 1.103 190 V CB 0.233 32.047 31.823 -0.016 0.000 0.881 190 V HN 0.879 nan 8.190 nan 0.000 0.451 194 G N 0.466 109.240 108.800 -0.044 0.000 2.417 194 G HA2 0.658 4.618 3.960 0.000 0.000 0.334 194 G HA3 0.658 4.618 3.960 0.000 0.000 0.334 194 G C -1.247 173.627 174.900 -0.043 0.000 1.150 194 G CA -0.336 44.730 45.100 -0.057 0.000 0.923 194 G HN 0.523 nan 8.290 nan 0.000 0.485 195 E N 0.251 120.424 120.200 -0.046 0.000 2.321 195 E HA 0.471 4.821 4.350 0.000 0.000 0.278 195 E C -1.653 174.953 176.600 0.010 0.000 0.902 195 E CA -0.559 55.831 56.400 -0.017 0.000 0.758 195 E CB 2.665 32.353 29.700 -0.020 0.000 1.213 195 E HN 0.285 nan 8.360 nan 0.000 0.426 196 V N 4.882 124.817 119.914 0.035 0.000 2.604 196 V HA 0.439 4.559 4.120 0.000 0.000 0.305 196 V C -0.307 175.834 176.094 0.077 0.000 1.043 196 V CA -0.731 61.598 62.300 0.048 0.000 0.888 196 V CB 1.688 33.531 31.823 0.032 0.000 0.995 196 V HN 0.638 nan 8.190 nan 0.000 0.429 197 L N 5.763 127.032 121.223 0.076 0.000 2.295 197 L HA 0.548 4.888 4.340 0.000 0.000 0.281 197 L C -0.783 176.091 176.870 0.007 0.000 1.018 197 L CA -0.192 54.681 54.840 0.055 0.000 0.841 197 L CB 1.202 43.285 42.059 0.040 0.000 1.218 197 L HN 0.433 nan 8.230 nan 0.000 0.424 198 L N 3.671 124.882 121.223 -0.021 0.000 2.309 198 L HA 0.794 5.134 4.340 0.000 0.000 0.282 198 L C 0.046 176.836 176.870 -0.133 0.000 1.036 198 L CA -0.444 54.346 54.840 -0.083 0.000 0.806 198 L CB 1.818 43.853 42.059 -0.039 0.000 1.220 198 L HN 0.646 nan 8.230 nan 0.000 0.429 199 A N 1.841 124.506 122.820 -0.258 0.000 2.569 199 A HA 0.594 4.914 4.320 0.000 0.000 0.282 199 A C 0.486 177.925 177.584 -0.243 0.000 1.165 199 A CA 0.154 52.049 52.037 -0.237 0.000 0.747 199 A CB 1.022 19.807 19.000 -0.358 0.000 1.215 199 A HN 0.990 nan 8.150 nan 0.000 0.431 200 G N 0.756 109.479 108.800 -0.128 0.000 2.155 200 G HA2 -0.115 3.845 3.960 0.000 0.000 0.257 200 G HA3 -0.115 3.845 3.960 0.000 0.000 0.257 200 G C 0.149 174.994 174.900 -0.091 0.000 0.983 200 G CA 0.460 45.501 45.100 -0.099 0.000 0.676 200 G HN 1.565 nan 8.290 nan 0.000 0.528 201 V N 1.964 121.821 119.914 -0.094 0.000 2.581 201 V HA 0.642 4.762 4.120 0.000 0.000 0.303 201 V C -1.318 174.766 176.094 -0.016 0.000 1.041 201 V CA -1.585 60.678 62.300 -0.062 0.000 0.907 201 V CB 1.972 33.746 31.823 -0.081 0.000 0.994 201 V HN 0.226 nan 8.190 nan 0.000 0.442 202 P HA 0.176 nan 4.420 nan 0.000 0.271 202 P C -0.006 177.365 177.300 0.119 0.000 1.218 202 P CA -0.486 62.663 63.100 0.081 0.000 0.780 202 P CB 1.013 32.764 31.700 0.085 0.000 0.901 203 R N 1.152 121.735 120.500 0.138 0.000 2.514 203 R HA -0.067 4.273 4.340 0.000 0.000 0.216 203 R C 0.190 176.392 176.300 -0.163 0.000 1.295 203 R CA 0.478 56.581 56.100 0.004 0.000 1.246 203 R CB -0.456 29.814 30.300 -0.050 0.000 1.057 203 R HN 0.566 nan 8.270 nan 0.000 0.490 204 H N -2.773 116.296 119.070 -0.002 0.000 2.855 204 H HA 0.073 4.629 4.556 0.000 0.000 0.259 204 H C 1.687 177.017 175.328 0.002 0.000 0.972 204 H CA 0.223 56.272 56.048 0.001 0.000 1.213 204 H CB 0.723 30.485 29.762 -0.001 0.000 1.451 204 H HN -0.059 nan 8.280 nan 0.000 0.484 205 V N 0.486 120.455 119.914 0.091 0.000 2.488 205 V HA -0.102 4.018 4.120 0.000 0.000 0.246 205 V C 2.470 178.579 176.094 0.026 0.000 1.046 205 V CA 1.513 63.844 62.300 0.052 0.000 1.053 205 V CB -0.717 31.129 31.823 0.038 0.000 0.679 205 V HN 0.513 nan 8.190 nan 0.000 0.458 206 A N 0.150 122.976 122.820 0.010 0.000 1.858 206 A HA -0.231 4.089 4.320 0.000 0.000 0.216 206 A C 2.137 179.716 177.584 -0.008 0.000 1.190 206 A CA 1.896 53.933 52.037 0.000 0.000 0.617 206 A CB -0.532 18.463 19.000 -0.009 0.000 0.827 206 A HN 0.596 nan 8.150 nan 0.000 0.443 207 E N -0.324 119.855 120.200 -0.036 0.000 2.035 207 E HA -0.268 4.082 4.350 0.000 0.000 0.204 207 E C 2.265 178.861 176.600 -0.006 0.000 1.025 207 E CA 1.651 58.028 56.400 -0.039 0.000 0.835 207 E CB -0.310 29.339 29.700 -0.085 0.000 0.764 207 E HN 0.536 nan 8.360 nan 0.000 0.457 208 R N 0.815 121.320 120.500 0.008 0.000 2.117 208 R HA -0.184 4.156 4.340 0.000 0.000 0.243 208 R C 2.276 178.592 176.300 0.027 0.000 1.143 208 R CA 1.551 57.665 56.100 0.024 0.000 0.968 208 R CB -0.232 30.090 30.300 0.036 0.000 0.863 208 R HN 0.324 nan 8.270 nan 0.000 0.444 209 E N 0.167 120.383 120.200 0.026 0.000 2.076 209 E HA -0.102 4.248 4.350 0.000 0.000 0.190 209 E C 2.046 178.664 176.600 0.031 0.000 0.979 209 E CA 0.561 56.979 56.400 0.031 0.000 0.807 209 E CB 0.064 29.782 29.700 0.029 0.000 0.761 209 E HN 0.212 nan 8.360 nan 0.000 0.454 210 I N 1.444 122.027 120.570 0.022 0.000 2.163 210 I HA -0.234 3.936 4.170 0.000 0.000 0.240 210 I C 2.586 178.725 176.117 0.037 0.000 1.081 210 I CA 1.077 62.391 61.300 0.023 0.000 1.353 210 I CB -1.191 36.815 38.000 0.010 0.000 1.054 210 I HN 0.010 nan 8.210 nan 0.000 0.407 211 A N 0.725 123.563 122.820 0.029 0.000 1.869 211 A HA -0.304 4.016 4.320 0.000 0.000 0.218 211 A C 2.371 179.984 177.584 0.049 0.000 1.203 211 A CA 3.135 55.192 52.037 0.033 0.000 0.638 211 A CB -1.377 17.637 19.000 0.024 0.000 0.831 211 A HN 0.462 nan 8.150 nan 0.000 0.450 212 T N 0.363 114.947 114.554 0.050 0.000 2.699 212 T HA -0.188 4.162 4.350 0.000 0.000 0.268 212 T C 1.807 176.570 174.700 0.104 0.000 1.036 212 T CA 1.654 63.791 62.100 0.063 0.000 1.147 212 T CB -0.480 68.423 68.868 0.059 0.000 0.862 212 T HN 0.358 nan 8.240 nan 0.000 0.446 213 L N 0.724 122.016 121.223 0.116 0.000 1.994 213 L HA -0.091 4.250 4.340 0.000 0.000 0.208 213 L C 3.025 180.043 176.870 0.246 0.000 1.071 213 L CA 1.398 56.354 54.840 0.192 0.000 0.745 213 L CB -0.669 41.450 42.059 0.099 0.000 0.892 213 L HN 0.252 nan 8.230 nan 0.000 0.431 214 A N 0.019 122.925 122.820 0.145 0.000 2.131 214 A HA -0.147 4.173 4.320 0.000 0.000 0.220 214 A C 2.300 179.940 177.584 0.094 0.000 1.158 214 A CA 1.533 53.644 52.037 0.123 0.000 0.665 214 A CB -1.190 17.853 19.000 0.072 0.000 0.795 214 A HN 0.508 nan 8.150 nan 0.000 0.460 215 G N -0.693 108.156 108.800 0.080 0.000 2.448 215 G HA2 -0.040 3.920 3.960 0.000 0.000 0.219 215 G HA3 -0.040 3.920 3.960 0.000 0.000 0.219 215 G C 1.344 176.228 174.900 -0.026 0.000 1.127 215 G CA 1.466 46.584 45.100 0.029 0.000 0.766 215 G HN 0.799 nan 8.290 nan 0.000 0.552 216 S N -1.410 114.259 115.700 -0.052 0.000 2.787 216 S HA 0.495 4.965 4.470 0.000 0.000 0.255 216 S C -0.221 174.050 174.600 -0.549 0.000 1.051 216 S CA -0.629 57.377 58.200 -0.323 0.000 1.124 216 S CB 0.365 63.272 63.200 -0.488 0.000 1.104 216 S HN 0.079 nan 8.310 nan 0.000 0.623 217 F N 2.372 122.335 119.950 0.022 0.000 2.588 217 F HA 0.536 5.063 4.527 0.000 0.000 0.310 217 F C 0.036 175.865 175.800 0.049 0.000 1.082 217 F CA -1.050 56.971 58.000 0.035 0.000 0.929 217 F CB 1.850 40.871 39.000 0.036 0.000 1.254 217 F HN -0.002 nan 8.300 nan 0.000 0.455 218 S N 2.858 118.720 115.700 0.269 0.000 2.835 218 S HA 0.567 5.037 4.470 0.000 0.000 0.286 218 S C -0.684 174.097 174.600 0.301 0.000 1.194 218 S CA -0.711 57.615 58.200 0.210 0.000 1.031 218 S CB -0.834 62.471 63.200 0.175 0.000 1.216 218 S HN 0.497 nan 8.310 nan 0.000 0.502 219 L N 3.297 124.658 121.223 0.229 0.000 2.367 219 L HA 0.299 4.639 4.340 0.000 0.000 0.275 219 L C 1.547 178.568 176.870 0.252 0.000 1.129 219 L CA -0.445 54.524 54.840 0.215 0.000 0.839 219 L CB 0.027 42.155 42.059 0.114 0.000 1.133 219 L HN 0.691 nan 8.230 nan 0.000 0.453 220 H N 1.376 120.459 119.070 0.020 0.000 2.548 220 H HA 0.176 4.732 4.556 0.000 0.000 0.268 220 H C -0.284 175.044 175.328 0.000 0.000 0.975 220 H CA 0.227 56.282 56.048 0.012 0.000 1.195 220 H CB 0.643 30.412 29.762 0.011 0.000 1.397 220 H HN 0.659 nan 8.280 nan 0.000 0.572 221 E N 0.719 120.987 120.200 0.115 0.000 2.375 221 E HA 0.243 4.593 4.350 0.000 0.000 0.280 221 E C -1.140 175.478 176.600 0.029 0.000 0.972 221 E CA -0.540 55.888 56.400 0.047 0.000 0.782 221 E CB 2.255 31.970 29.700 0.025 0.000 1.229 221 E HN 0.140 nan 8.360 nan 0.000 0.439 222 Q N 1.776 121.582 119.800 0.010 0.000 2.490 222 Q HA 0.357 4.697 4.340 0.000 0.000 0.255 222 Q C -1.091 174.902 176.000 -0.013 0.000 0.997 222 Q CA -0.497 55.307 55.803 0.003 0.000 0.709 222 Q CB 1.318 30.060 28.738 0.008 0.000 1.255 222 Q HN 0.274 nan 8.270 nan 0.000 0.486 223 N N 2.837 121.524 118.700 -0.021 0.000 2.421 223 N HA 0.476 5.216 4.740 0.000 0.000 0.285 223 N C -0.830 174.670 175.510 -0.017 0.000 1.027 223 N CA -0.245 52.782 53.050 -0.037 0.000 0.918 223 N CB 1.796 40.246 38.487 -0.062 0.000 1.152 223 N HN 0.461 nan 8.380 nan 0.000 0.485 224 I N 2.099 122.659 120.570 -0.016 0.000 2.362 224 I HA 0.140 4.310 4.170 0.000 0.000 0.289 224 I C -0.505 175.646 176.117 0.057 0.000 0.994 224 I CA -0.569 60.742 61.300 0.018 0.000 1.158 224 I CB 1.174 39.175 38.000 0.002 0.000 1.315 224 I HN 0.322 nan 8.210 nan 0.000 0.451 225 H N 5.847 124.913 119.070 -0.006 0.000 2.539 225 H HA 0.455 5.011 4.556 0.000 0.000 0.332 225 H C -1.121 174.204 175.328 -0.005 0.000 1.031 225 H CA -1.105 54.942 56.048 -0.002 0.000 1.206 225 H CB 1.075 30.839 29.762 0.003 0.000 1.446 225 H HN 0.474 nan 8.280 nan 0.000 0.496 226 N N 4.748 123.585 118.700 0.229 0.000 2.421 226 N HA 0.379 5.119 4.740 0.000 0.000 0.285 226 N C -0.485 175.017 175.510 -0.013 0.000 1.027 226 N CA -0.573 52.515 53.050 0.063 0.000 0.918 226 N CB 1.884 40.409 38.487 0.064 0.000 1.152 226 N HN 0.336 nan 8.380 nan 0.000 0.485 227 L N 1.825 123.016 121.223 -0.053 0.000 2.332 227 L HA 0.662 5.002 4.340 0.000 0.000 0.269 227 L C -2.067 174.803 176.870 0.000 0.000 1.016 227 L CA -2.171 52.645 54.840 -0.039 0.000 0.809 227 L CB 1.370 43.425 42.059 -0.006 0.000 1.280 227 L HN 0.278 nan 8.230 nan 0.000 0.447 228 P HA 0.180 nan 4.420 nan 0.000 0.272 228 P C -0.036 177.275 177.300 0.017 0.000 1.230 228 P CA -0.370 62.743 63.100 0.022 0.000 0.788 228 P CB 0.542 32.261 31.700 0.032 0.000 0.949 229 R N 0.767 121.269 120.500 0.004 0.000 2.159 229 R HA -0.182 4.158 4.340 0.000 0.000 0.237 229 R C 1.287 177.593 176.300 0.011 0.000 1.131 229 R CA 1.327 57.422 56.100 -0.009 0.000 0.982 229 R CB -0.635 29.658 30.300 -0.011 0.000 0.868 229 R HN 0.504 nan 8.270 nan 0.000 0.453 230 D N 1.235 121.651 120.400 0.028 0.000 2.157 230 D HA -0.204 4.436 4.640 0.000 0.000 0.191 230 D C 1.324 177.667 176.300 0.073 0.000 1.004 230 D CA 1.364 55.390 54.000 0.042 0.000 0.854 230 D CB -0.134 40.693 40.800 0.046 0.000 0.936 230 D HN 0.092 nan 8.370 nan 0.000 0.446 231 Q N -0.233 119.631 119.800 0.107 0.000 2.476 231 Q HA 0.250 4.590 4.340 0.000 0.000 0.215 231 Q C 0.521 176.658 176.000 0.227 0.000 0.966 231 Q CA 0.475 56.409 55.803 0.219 0.000 0.976 231 Q CB -0.374 28.553 28.738 0.316 0.000 0.988 231 Q HN 0.347 nan 8.270 nan 0.000 0.526 232 G N 1.049 109.903 108.800 0.090 0.000 2.939 232 G HA2 -0.229 3.731 3.960 0.000 0.000 0.278 232 G HA3 -0.229 3.731 3.960 0.000 0.000 0.278 232 G C -2.592 172.235 174.900 -0.122 0.000 1.487 232 G CA -0.589 44.529 45.100 0.029 0.000 0.935 232 G HN 0.237 nan 8.290 nan 0.000 0.553 233 P HA 0.481 nan 4.420 nan 0.000 0.276 233 P C 0.343 177.367 177.300 -0.459 0.000 1.253 233 P CA 1.048 64.006 63.100 -0.236 0.000 0.766 233 P CB 1.055 32.680 31.700 -0.124 0.000 0.845 234 G N 2.129 110.450 108.800 -0.799 0.000 2.720 234 G HA2 0.472 4.432 3.960 0.000 0.000 0.295 234 G HA3 0.472 4.432 3.960 0.000 0.000 0.295 234 G C -1.806 172.686 174.900 -0.681 0.000 1.437 234 G CA -0.471 43.860 45.100 -1.281 0.000 0.886 234 G HN 0.513 nan 8.290 nan 0.000 0.509 235 N N -0.282 118.283 118.700 -0.225 0.000 2.542 235 N HA 0.593 5.333 4.740 0.000 0.000 0.288 235 N C -1.308 174.278 175.510 0.126 0.000 1.115 235 N CA -0.307 52.723 53.050 -0.034 0.000 0.924 235 N CB 2.200 40.675 38.487 -0.020 0.000 1.526 235 N HN 0.396 nan 8.380 nan 0.000 0.515 236 T N 1.656 116.312 114.554 0.169 0.000 2.881 236 T HA 0.498 4.848 4.350 0.000 0.000 0.290 236 T C -1.171 173.614 174.700 0.141 0.000 1.000 236 T CA -0.493 61.727 62.100 0.201 0.000 0.978 236 T CB 1.648 70.678 68.868 0.270 0.000 0.997 236 T HN 0.245 nan 8.240 nan 0.000 0.443 237 V N 3.478 123.465 119.914 0.121 0.000 2.680 237 V HA 0.932 5.052 4.120 0.000 0.000 0.309 237 V C -0.728 175.380 176.094 0.023 0.000 1.052 237 V CA -0.296 62.043 62.300 0.064 0.000 0.908 237 V CB 1.868 33.719 31.823 0.047 0.000 1.001 237 V HN 1.092 nan 8.190 nan 0.000 0.431 238 S N 6.396 122.055 115.700 -0.068 0.000 2.588 238 S HA 0.785 5.255 4.470 0.000 0.000 0.275 238 S C -1.393 173.085 174.600 -0.204 0.000 1.130 238 S CA -0.787 57.277 58.200 -0.227 0.000 0.855 238 S CB 1.877 64.745 63.200 -0.554 0.000 1.116 238 S HN 1.059 nan 8.310 nan 0.000 0.472 239 L N 1.297 122.381 121.223 -0.233 0.000 2.439 239 L HA 0.584 4.924 4.340 0.000 0.000 0.270 239 L C -0.813 175.946 176.870 -0.186 0.000 0.972 239 L CA -0.330 54.392 54.840 -0.197 0.000 0.836 239 L CB 1.748 43.664 42.059 -0.239 0.000 1.255 239 L HN 1.026 nan 8.230 nan 0.000 0.404 240 E N 3.806 123.896 120.200 -0.183 0.000 2.174 240 E HA 0.371 4.721 4.350 0.000 0.000 0.282 240 E C -1.411 175.138 176.600 -0.085 0.000 0.992 240 E CA -0.667 55.632 56.400 -0.169 0.000 0.803 240 E CB 1.719 31.323 29.700 -0.160 0.000 1.090 240 E HN 0.422 nan 8.360 nan 0.000 0.396 241 V N 5.689 125.597 119.914 -0.010 0.000 2.217 241 V HA 0.097 4.217 4.120 0.000 0.000 0.264 241 V C 0.082 176.220 176.094 0.073 0.000 1.107 241 V CA -0.418 61.945 62.300 0.104 0.000 0.913 241 V CB 0.468 32.533 31.823 0.404 0.000 1.153 241 V HN 0.737 nan 8.190 nan 0.000 0.469 242 E N 3.343 123.540 120.200 -0.005 0.000 1.944 242 E HA 0.215 4.565 4.350 0.000 0.000 0.272 242 E C 0.121 176.733 176.600 0.019 0.000 1.195 242 E CA -0.207 56.190 56.400 -0.005 0.000 0.926 242 E CB 0.407 30.081 29.700 -0.043 0.000 1.051 242 E HN 0.678 nan 8.360 nan 0.000 0.404 243 S N 3.355 119.094 115.700 0.064 0.000 2.686 243 S HA 0.115 4.585 4.470 0.000 0.000 0.270 243 S C 0.993 175.617 174.600 0.039 0.000 1.194 243 S CA -0.844 57.391 58.200 0.059 0.000 0.990 243 S CB 1.133 64.388 63.200 0.092 0.000 1.029 243 S HN 0.589 nan 8.310 nan 0.000 0.560 244 E N 1.060 121.281 120.200 0.034 0.000 2.015 244 E HA -0.117 4.233 4.350 0.000 0.000 0.191 244 E C 1.047 177.665 176.600 0.030 0.000 0.991 244 E CA 0.922 57.338 56.400 0.027 0.000 0.802 244 E CB -0.159 29.555 29.700 0.024 0.000 0.759 244 E HN 0.443 nan 8.360 nan 0.000 0.447 245 N N 0.147 118.872 118.700 0.040 0.000 2.467 245 N HA 0.111 4.851 4.740 0.000 0.000 0.184 245 N C 0.453 175.995 175.510 0.055 0.000 1.106 245 N CA 0.416 53.493 53.050 0.045 0.000 0.892 245 N CB 1.122 39.639 38.487 0.051 0.000 0.969 245 N HN 0.182 nan 8.380 nan 0.000 0.454 246 I N -1.024 119.584 120.570 0.064 0.000 2.947 246 I HA 0.177 4.347 4.170 0.000 0.000 0.301 246 I C -1.581 174.575 176.117 0.066 0.000 1.453 246 I CA -0.392 60.950 61.300 0.069 0.000 0.984 246 I CB 2.282 40.350 38.000 0.113 0.000 1.333 246 I HN -0.275 nan 8.210 nan 0.000 0.475 247 T N 4.410 118.980 114.554 0.028 0.000 2.841 247 T HA 0.481 4.831 4.350 0.000 0.000 0.285 247 T C -0.988 173.675 174.700 -0.060 0.000 0.991 247 T CA -0.497 61.600 62.100 -0.004 0.000 0.966 247 T CB 1.676 70.525 68.868 -0.032 0.000 0.962 247 T HN 0.453 nan 8.240 nan 0.000 0.438 248 E N 1.755 121.880 120.200 -0.125 0.000 2.359 248 E HA 0.628 4.978 4.350 0.000 0.000 0.266 248 E C -0.757 175.531 176.600 -0.520 0.000 0.920 248 E CA -0.882 55.294 56.400 -0.372 0.000 0.788 248 E CB 2.893 32.232 29.700 -0.602 0.000 1.279 248 E HN 0.479 nan 8.360 nan 0.000 0.438 249 R N 1.696 121.708 120.500 -0.812 0.000 2.566 249 R HA 0.391 4.731 4.340 0.000 0.000 0.271 249 R C -1.693 173.966 176.300 -1.068 0.000 1.071 249 R CA -0.397 55.240 56.100 -0.772 0.000 0.915 249 R CB 0.784 30.766 30.300 -0.529 0.000 1.228 249 R HN 0.279 nan 8.270 nan 0.000 0.449 250 F N 3.587 123.288 119.950 -0.415 0.000 2.522 250 F HA 0.610 5.137 4.527 0.000 0.000 0.324 250 F C -0.612 174.964 175.800 -0.373 0.000 1.077 250 F CA -0.676 57.166 58.000 -0.262 0.000 0.944 250 F CB 1.483 40.368 39.000 -0.190 0.000 1.175 250 F HN 0.270 nan 8.300 nan 0.000 0.468 251 F N 1.000 120.982 119.950 0.053 0.000 2.563 251 F HA 0.752 5.279 4.527 0.000 0.000 0.316 251 F C -0.715 175.100 175.800 0.025 0.000 1.076 251 F CA -1.237 56.773 58.000 0.017 0.000 0.921 251 F CB 2.051 41.034 39.000 -0.028 0.000 1.209 251 F HN 0.056 nan 8.300 nan 0.000 0.462 252 V N 3.119 123.159 119.914 0.210 0.000 2.569 252 V HA 0.392 4.512 4.120 0.000 0.000 0.301 252 V C -0.973 175.206 176.094 0.142 0.000 1.044 252 V CA -0.815 61.569 62.300 0.140 0.000 0.874 252 V CB 2.184 34.064 31.823 0.095 0.000 1.002 252 V HN 0.533 nan 8.190 nan 0.000 0.424 253 V N 4.318 124.309 119.914 0.128 0.000 2.406 253 V HA 0.466 4.586 4.120 0.000 0.000 0.272 253 V C 1.121 177.293 176.094 0.129 0.000 1.043 253 V CA -0.151 62.238 62.300 0.147 0.000 0.915 253 V CB 1.453 33.364 31.823 0.147 0.000 0.988 253 V HN 0.973 nan 8.190 nan 0.000 0.466 254 G N 4.164 113.041 108.800 0.127 0.000 2.272 254 G HA2 0.177 4.137 3.960 0.000 0.000 0.247 254 G HA3 0.177 4.137 3.960 0.000 0.000 0.247 254 G C -0.002 174.958 174.900 0.101 0.000 1.272 254 G CA -0.137 45.018 45.100 0.093 0.000 0.921 254 G HN 0.636 nan 8.290 nan 0.000 0.495 255 E N 1.079 121.331 120.200 0.086 0.000 2.292 255 E HA 0.123 4.473 4.350 0.000 0.000 0.258 255 E C 1.466 178.105 176.600 0.065 0.000 1.115 255 E CA -0.540 55.916 56.400 0.093 0.000 0.929 255 E CB 1.110 30.862 29.700 0.086 0.000 1.161 255 E HN 0.651 nan 8.360 nan 0.000 0.453 256 K N 0.879 121.317 120.400 0.063 0.000 1.969 256 K HA -0.090 4.230 4.320 0.000 0.000 0.216 256 K C 1.066 177.683 176.600 0.028 0.000 1.048 256 K CA 1.150 57.458 56.287 0.035 0.000 0.948 256 K CB -0.120 32.397 32.500 0.030 0.000 0.726 256 K HN 0.137 nan 8.250 nan 0.000 0.442 257 R N 1.382 121.903 120.500 0.034 0.000 4.141 257 R HA 0.275 4.615 4.340 0.000 0.000 0.281 257 R C -1.240 175.079 176.300 0.031 0.000 1.608 257 R CA -0.208 55.908 56.100 0.028 0.000 1.426 257 R CB 0.701 31.017 30.300 0.026 0.000 1.432 257 R HN 0.027 nan 8.270 nan 0.000 0.708 258 V N 0.592 120.526 119.914 0.033 0.000 2.623 258 V HA 0.211 4.331 4.120 0.000 0.000 0.304 258 V C -0.115 175.998 176.094 0.031 0.000 1.054 258 V CA -0.785 61.535 62.300 0.035 0.000 0.882 258 V CB 2.347 34.196 31.823 0.044 0.000 1.002 258 V HN 0.359 nan 8.190 nan 0.000 0.424 259 S N 2.783 118.500 115.700 0.028 0.000 2.617 259 S HA 0.473 4.943 4.470 0.000 0.000 0.269 259 S C 1.544 176.163 174.600 0.031 0.000 1.292 259 S CA 0.102 58.319 58.200 0.027 0.000 1.010 259 S CB 1.625 64.839 63.200 0.024 0.000 0.944 259 S HN 1.085 nan 8.310 nan 0.000 0.536 260 A N 1.469 124.308 122.820 0.031 0.000 1.927 260 A HA -0.205 4.115 4.320 0.000 0.000 0.220 260 A C 1.900 179.506 177.584 0.035 0.000 1.185 260 A CA 1.915 53.973 52.037 0.034 0.000 0.639 260 A CB -0.732 18.289 19.000 0.035 0.000 0.820 260 A HN 0.763 nan 8.150 nan 0.000 0.451 261 E N -0.658 119.562 120.200 0.033 0.000 2.152 261 E HA -0.027 4.323 4.350 0.000 0.000 0.192 261 E C 2.047 178.668 176.600 0.035 0.000 0.983 261 E CA 1.011 57.431 56.400 0.034 0.000 0.818 261 E CB -0.344 29.373 29.700 0.029 0.000 0.758 261 E HN 0.412 nan 8.360 nan 0.000 0.467 262 V N -0.115 119.819 119.914 0.033 0.000 2.270 262 V HA -0.215 3.905 4.120 0.000 0.000 0.245 262 V C 2.260 178.377 176.094 0.039 0.000 1.043 262 V CA 1.275 63.595 62.300 0.034 0.000 1.014 262 V CB -0.728 31.114 31.823 0.032 0.000 0.645 262 V HN 0.098 nan 8.190 nan 0.000 0.447 263 V N 0.509 120.449 119.914 0.042 0.000 2.231 263 V HA -0.337 3.783 4.120 0.000 0.000 0.248 263 V C 2.821 178.944 176.094 0.049 0.000 1.054 263 V CA 2.480 64.809 62.300 0.049 0.000 1.015 263 V CB -1.198 30.655 31.823 0.051 0.000 0.638 263 V HN 0.571 nan 8.190 nan 0.000 0.444 264 A N -0.295 122.553 122.820 0.047 0.000 1.908 264 A HA -0.198 4.122 4.320 0.000 0.000 0.218 264 A C 2.394 180.013 177.584 0.058 0.000 1.181 264 A CA 2.389 54.456 52.037 0.051 0.000 0.627 264 A CB -0.905 18.126 19.000 0.052 0.000 0.818 264 A HN 0.665 nan 8.150 nan 0.000 0.445 265 A N -0.783 122.069 122.820 0.052 0.000 1.972 265 A HA -0.208 4.112 4.320 0.000 0.000 0.219 265 A C 2.099 179.711 177.584 0.047 0.000 1.169 265 A CA 1.643 53.711 52.037 0.051 0.000 0.635 265 A CB -0.514 18.509 19.000 0.039 0.000 0.810 265 A HN 0.710 nan 8.150 nan 0.000 0.446 266 Q N -0.582 119.243 119.800 0.042 0.000 2.016 266 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 266 Q C 2.165 178.183 176.000 0.031 0.000 0.978 266 Q CA 1.287 57.111 55.803 0.036 0.000 0.833 266 Q CB -0.344 28.418 28.738 0.041 0.000 0.895 266 Q HN 0.662 nan 8.270 nan 0.000 0.427 267 L N 0.433 121.678 121.223 0.037 0.000 1.990 267 L HA -0.232 4.108 4.340 0.000 0.000 0.213 267 L C 2.376 179.248 176.870 0.003 0.000 1.072 267 L CA 1.230 56.081 54.840 0.018 0.000 0.755 267 L CB -0.362 41.706 42.059 0.015 0.000 0.889 267 L HN 0.143 nan 8.230 nan 0.000 0.432 268 V N -0.017 119.942 119.914 0.075 0.000 2.392 268 V HA -0.347 3.773 4.120 0.000 0.000 0.249 268 V C 2.556 178.737 176.094 0.145 0.000 1.059 268 V CA 1.814 64.239 62.300 0.208 0.000 1.051 268 V CB -0.500 31.480 31.823 0.263 0.000 0.658 268 V HN 0.451 nan 8.190 nan 0.000 0.455 269 K N -0.322 120.113 120.400 0.059 0.000 2.009 269 K HA -0.229 4.091 4.320 0.000 0.000 0.210 269 K C 2.105 178.689 176.600 -0.027 0.000 1.049 269 K CA 1.974 58.274 56.287 0.021 0.000 0.929 269 K CB -0.272 32.234 32.500 0.010 0.000 0.714 269 K HN 0.615 nan 8.250 nan 0.000 0.440 270 E N 0.542 120.693 120.200 -0.083 0.000 2.038 270 E HA -0.178 4.173 4.350 0.000 0.000 0.195 270 E C 2.146 178.485 176.600 -0.435 0.000 1.000 270 E CA 1.420 57.686 56.400 -0.222 0.000 0.803 270 E CB -0.252 29.304 29.700 -0.240 0.000 0.750 270 E HN 0.024 nan 8.360 nan 0.000 0.448 271 V N 1.954 121.603 119.914 -0.441 0.000 2.282 271 V HA -0.274 3.846 4.120 0.000 0.000 0.249 271 V C 2.309 178.375 176.094 -0.045 0.000 1.057 271 V CA 1.667 63.694 62.300 -0.456 0.000 1.032 271 V CB -0.492 31.087 31.823 -0.407 0.000 0.645 271 V HN 0.177 nan 8.190 nan 0.000 0.447 272 K N 0.255 120.732 120.400 0.129 0.000 2.002 272 K HA -0.151 4.169 4.320 0.000 0.000 0.209 272 K C 2.302 178.919 176.600 0.029 0.000 1.048 272 K CA 1.586 57.949 56.287 0.126 0.000 0.930 272 K CB -0.493 32.054 32.500 0.078 0.000 0.714 272 K HN 0.447 nan 8.250 nan 0.000 0.438 273 R N -0.367 120.123 120.500 -0.017 0.000 2.119 273 R HA -0.220 4.120 4.340 0.000 0.000 0.246 273 R C 2.417 178.728 176.300 0.018 0.000 1.146 273 R CA 1.992 58.078 56.100 -0.024 0.000 0.962 273 R CB -0.652 29.621 30.300 -0.045 0.000 0.863 273 R HN 0.308 nan 8.270 nan 0.000 0.442 274 Y N 1.183 121.387 120.300 -0.161 0.000 2.133 274 Y HA -0.176 4.374 4.550 0.000 0.000 0.287 274 Y C 1.906 177.802 175.900 -0.006 0.000 1.134 274 Y CA 1.217 59.269 58.100 -0.079 0.000 1.133 274 Y CB -0.432 37.938 38.460 -0.151 0.000 0.987 274 Y HN -0.120 nan 8.280 nan 0.000 0.502 275 L N 1.170 122.365 121.223 -0.047 0.000 2.129 275 L HA -0.166 4.174 4.340 0.000 0.000 0.212 275 L C 2.492 179.299 176.870 -0.104 0.000 1.087 275 L CA 1.854 56.613 54.840 -0.136 0.000 0.757 275 L CB -1.990 40.103 42.059 0.058 0.000 0.896 275 L HN 0.458 nan 8.230 nan 0.000 0.434 276 A N -2.067 120.723 122.820 -0.050 0.000 2.277 276 A HA 0.088 4.408 4.320 0.000 0.000 0.208 276 A C 1.191 178.747 177.584 -0.048 0.000 1.202 276 A CA 1.002 53.014 52.037 -0.043 0.000 0.762 276 A CB -0.421 18.561 19.000 -0.031 0.000 0.770 276 A HN 0.363 nan 8.150 nan 0.000 0.487 277 S N -2.795 112.860 115.700 -0.075 0.000 2.579 277 S HA 0.410 4.880 4.470 0.000 0.000 0.272 277 S C 0.952 175.503 174.600 -0.081 0.000 1.141 277 S CA 0.227 58.400 58.200 -0.045 0.000 0.843 277 S CB 1.066 64.268 63.200 0.003 0.000 1.122 277 S HN 0.400 nan 8.310 nan 0.000 0.468 278 T N 1.280 115.812 114.554 -0.036 0.000 3.085 278 T HA 0.289 4.639 4.350 0.000 0.000 0.263 278 T C 0.979 175.668 174.700 -0.019 0.000 1.127 278 T CA 0.515 62.591 62.100 -0.039 0.000 1.103 278 T CB -0.542 68.321 68.868 -0.007 0.000 0.921 278 T HN 0.995 nan 8.240 nan 0.000 0.510 279 A N 1.299 124.132 122.820 0.022 0.000 2.580 279 A HA 0.524 4.844 4.320 0.000 0.000 0.244 279 A C 1.855 179.519 177.584 0.133 0.000 1.045 279 A CA 0.295 52.395 52.037 0.105 0.000 0.761 279 A CB -0.315 18.783 19.000 0.163 0.000 0.962 279 A HN 0.495 nan 8.150 nan 0.000 0.512 280 A N 2.978 125.912 122.820 0.190 0.000 1.858 280 A HA 0.190 4.510 4.320 0.000 0.000 0.216 280 A C 1.312 179.125 177.584 0.382 0.000 1.190 280 A CA 1.955 54.131 52.037 0.232 0.000 0.617 280 A CB -0.943 18.178 19.000 0.201 0.000 0.827 280 A HN 2.102 nan 8.150 nan 0.000 0.443 281 V N -2.628 117.491 119.914 0.342 0.000 2.769 281 V HA 0.774 4.894 4.120 0.000 0.000 0.312 281 V C 0.331 176.606 176.094 0.303 0.000 1.058 281 V CA -0.402 62.063 62.300 0.274 0.000 0.952 281 V CB 1.090 32.947 31.823 0.058 0.000 1.019 281 V HN 0.600 nan 8.190 nan 0.000 0.445 282 G N 2.361 111.279 108.800 0.197 0.000 2.539 282 G HA2 0.344 4.304 3.960 0.000 0.000 0.258 282 G HA3 0.344 4.304 3.960 0.000 0.000 0.258 282 G C 0.459 175.454 174.900 0.159 0.000 1.202 282 G CA -0.172 45.061 45.100 0.221 0.000 0.851 282 G HN 0.885 nan 8.290 nan 0.000 0.556 283 E N 0.171 120.468 120.200 0.162 0.000 2.108 283 E HA -0.269 4.081 4.350 0.000 0.000 0.203 283 E C 1.780 178.395 176.600 0.025 0.000 1.022 283 E CA 1.587 58.051 56.400 0.107 0.000 0.823 283 E CB -0.291 29.464 29.700 0.092 0.000 0.744 283 E HN 0.671 nan 8.360 nan 0.000 0.456 284 Y N 1.027 121.275 120.300 -0.087 0.000 2.133 284 Y HA -0.189 4.361 4.550 0.000 0.000 0.287 284 Y C 2.316 178.114 175.900 -0.170 0.000 1.134 284 Y CA 1.288 59.272 58.100 -0.193 0.000 1.133 284 Y CB -0.473 37.793 38.460 -0.323 0.000 0.987 284 Y HN 0.041 nan 8.280 nan 0.000 0.502 285 L N 0.572 121.889 121.223 0.157 0.000 2.191 285 L HA -0.054 4.286 4.340 0.000 0.000 0.212 285 L C 2.260 179.066 176.870 -0.107 0.000 1.103 285 L CA 1.892 56.812 54.840 0.133 0.000 0.769 285 L CB -1.475 40.645 42.059 0.100 0.000 0.908 285 L HN 0.292 nan 8.230 nan 0.000 0.438 286 A N -0.709 122.014 122.820 -0.162 0.000 1.858 286 A HA -0.218 4.103 4.320 0.000 0.000 0.216 286 A C 2.003 179.477 177.584 -0.184 0.000 1.190 286 A CA 1.778 53.613 52.037 -0.336 0.000 0.617 286 A CB -0.824 18.207 19.000 0.051 0.000 0.827 286 A HN 0.505 nan 8.150 nan 0.000 0.443 287 D N -0.240 120.073 120.400 -0.145 0.000 2.172 287 D HA -0.161 4.479 4.640 0.000 0.000 0.196 287 D C 1.914 178.130 176.300 -0.141 0.000 0.999 287 D CA 1.421 55.312 54.000 -0.182 0.000 0.856 287 D CB -0.217 40.345 40.800 -0.397 0.000 0.934 287 D HN 0.479 nan 8.370 nan 0.000 0.453 288 Q N -0.321 119.419 119.800 -0.100 0.000 2.389 288 Q HA 0.086 4.426 4.340 0.000 0.000 0.204 288 Q C 2.353 178.393 176.000 0.067 0.000 0.944 288 Q CA 0.158 55.986 55.803 0.043 0.000 0.908 288 Q CB 0.233 29.111 28.738 0.233 0.000 1.002 288 Q HN 0.385 nan 8.270 nan 0.000 0.493 289 L N -0.205 121.004 121.223 -0.025 0.000 2.529 289 L HA -0.007 4.333 4.340 0.000 0.000 0.223 289 L C 2.081 179.057 176.870 0.176 0.000 1.113 289 L CA -0.032 54.815 54.840 0.011 0.000 0.861 289 L CB -0.103 41.822 42.059 -0.223 0.000 1.012 289 L HN -0.066 nan 8.230 nan 0.000 0.461 290 V N 0.253 120.276 119.914 0.182 0.000 2.231 290 V HA -0.346 3.774 4.120 0.000 0.000 0.248 290 V C 2.401 178.690 176.094 0.325 0.000 1.054 290 V CA 2.120 64.581 62.300 0.269 0.000 1.015 290 V CB -0.524 31.295 31.823 -0.006 0.000 0.638 290 V HN 0.342 nan 8.190 nan 0.000 0.444 291 L N 1.977 123.322 121.223 0.204 0.000 1.955 291 L HA 0.029 4.369 4.340 0.000 0.000 0.213 291 L C -0.843 176.172 176.870 0.242 0.000 1.072 291 L CA 1.848 56.814 54.840 0.210 0.000 0.755 291 L CB -1.640 40.511 42.059 0.153 0.000 0.888 291 L HN 0.274 nan 8.230 nan 0.000 0.432 295 L N 0.742 121.908 121.223 -0.095 0.000 2.083 295 L HA -0.093 4.247 4.340 0.000 0.000 0.209 295 L C 2.857 179.439 176.870 -0.481 0.000 1.083 295 L CA 1.516 56.217 54.840 -0.232 0.000 0.752 295 L CB -0.428 41.533 42.059 -0.163 0.000 0.899 295 L HN 0.535 nan 8.230 nan 0.000 0.433 296 A N -0.297 122.223 122.820 -0.499 0.000 2.066 296 A HA 0.106 4.426 4.320 0.000 0.000 0.218 296 A C 1.903 179.408 177.584 -0.130 0.000 1.157 296 A CA 1.062 52.886 52.037 -0.354 0.000 0.670 296 A CB -0.634 18.294 19.000 -0.121 0.000 0.804 296 A HN 0.556 nan 8.150 nan 0.000 0.453 297 G N -2.774 105.948 108.800 -0.130 0.000 2.143 297 G HA2 0.248 4.208 3.960 0.000 0.000 0.248 297 G HA3 0.248 4.208 3.960 0.000 0.000 0.248 297 G C 0.327 175.174 174.900 -0.088 0.000 0.991 297 G CA 0.841 45.883 45.100 -0.096 0.000 0.689 297 G HN 2.175 nan 8.290 nan 0.000 0.522 298 A N -2.477 120.292 122.820 -0.086 0.000 2.479 298 A HA 1.016 5.336 4.320 0.000 0.000 0.297 298 A C 0.604 178.174 177.584 -0.023 0.000 0.967 298 A CA 1.203 53.200 52.037 -0.066 0.000 0.606 298 A CB 0.291 19.271 19.000 -0.033 0.000 1.382 298 A HN 2.679 nan 8.150 nan 0.000 0.457 299 G N -0.501 108.294 108.800 -0.008 0.000 2.357 299 G HA2 0.623 4.583 3.960 0.000 0.000 0.643 299 G HA3 0.623 4.583 3.960 0.000 0.000 0.643 299 G C -1.192 173.739 174.900 0.051 0.000 1.358 299 G CA 0.595 45.722 45.100 0.045 0.000 0.986 299 G HN 2.463 nan 8.290 nan 0.000 0.620 300 E N -1.065 119.194 120.200 0.099 0.000 2.416 300 E HA 0.772 5.122 4.350 0.000 0.000 0.280 300 E C -1.637 175.079 176.600 0.193 0.000 1.055 300 E CA -0.796 55.638 56.400 0.057 0.000 0.825 300 E CB 2.309 31.992 29.700 -0.029 0.000 1.312 300 E HN 1.743 nan 8.360 nan 0.000 0.452 301 F N -1.391 118.607 119.950 0.080 0.000 2.686 301 F HA 0.730 5.257 4.527 0.000 0.000 0.311 301 F C -1.104 174.748 175.800 0.087 0.000 1.128 301 F CA -0.606 57.445 58.000 0.085 0.000 0.946 301 F CB 1.480 40.539 39.000 0.098 0.000 1.336 301 F HN 0.427 nan 8.300 nan 0.000 0.457 302 T N 0.201 114.942 114.554 0.312 0.000 2.823 302 T HA 0.740 5.090 4.350 0.000 0.000 0.279 302 T C -1.373 173.545 174.700 0.363 0.000 0.998 302 T CA -0.868 61.350 62.100 0.197 0.000 0.994 302 T CB 1.529 70.479 68.868 0.137 0.000 0.960 302 T HN 1.128 nan 8.240 nan 0.000 0.448 303 V N 2.328 122.415 119.914 0.289 0.000 2.709 303 V HA 0.670 4.790 4.120 0.000 0.000 0.308 303 V C 1.124 177.356 176.094 0.230 0.000 1.062 303 V CA -0.184 62.308 62.300 0.320 0.000 0.901 303 V CB 1.349 33.414 31.823 0.405 0.000 1.003 303 V HN 1.232 nan 8.190 nan 0.000 0.425 304 A N 4.911 127.868 122.820 0.228 0.000 1.870 304 A HA -0.129 4.191 4.320 0.000 0.000 0.219 304 A C 0.735 178.549 177.584 0.383 0.000 1.224 304 A CA 1.956 54.130 52.037 0.228 0.000 0.650 304 A CB -0.587 18.498 19.000 0.141 0.000 0.836 304 A HN 0.944 nan 8.150 nan 0.000 0.454 305 H N -1.914 117.210 119.070 0.089 0.000 2.768 305 H HA 0.505 5.061 4.556 0.000 0.000 0.371 305 H C -2.823 172.549 175.328 0.072 0.000 1.151 305 H CA -2.241 53.846 56.048 0.066 0.000 1.165 305 H CB 1.721 31.516 29.762 0.055 0.000 1.722 305 H HN 0.157 nan 8.280 nan 0.000 0.543 306 P HA 0.104 nan 4.420 nan 0.000 0.281 306 P C -0.359 176.992 177.300 0.085 0.000 1.252 306 P CA -0.373 62.770 63.100 0.071 0.000 0.778 306 P CB 1.198 32.901 31.700 0.005 0.000 0.895 307 S N 2.056 117.811 115.700 0.092 0.000 2.707 307 S HA 0.145 4.615 4.470 0.000 0.000 0.276 307 S C 1.379 176.013 174.600 0.057 0.000 1.179 307 S CA -0.546 57.711 58.200 0.096 0.000 0.992 307 S CB 0.551 63.822 63.200 0.119 0.000 1.030 307 S HN 0.647 nan 8.310 nan 0.000 0.554 308 C N 0.241 119.573 119.300 0.053 0.000 2.464 308 C HA 0.099 4.559 4.460 0.000 0.000 0.278 308 C C 2.349 177.284 174.990 -0.092 0.000 1.375 308 C CA 0.863 59.859 59.018 -0.036 0.000 1.761 308 C CB -2.006 25.689 27.740 -0.074 0.000 1.944 308 C HN 0.996 nan 8.230 nan 0.000 0.509 309 H N 0.060 119.091 119.070 -0.064 0.000 2.363 309 H HA -0.015 4.541 4.556 0.000 0.000 0.301 309 H C 2.156 177.419 175.328 -0.110 0.000 1.074 309 H CA 1.849 57.838 56.048 -0.099 0.000 1.354 309 H CB -0.334 29.349 29.762 -0.132 0.000 1.397 309 H HN 0.407 nan 8.280 nan 0.000 0.516 310 L N 0.229 121.477 121.223 0.042 0.000 1.989 310 L HA -0.220 4.120 4.340 0.000 0.000 0.211 310 L C 1.887 178.706 176.870 -0.084 0.000 1.071 310 L CA 1.353 56.182 54.840 -0.019 0.000 0.749 310 L CB -0.349 41.729 42.059 0.030 0.000 0.890 310 L HN 0.297 nan 8.230 nan 0.000 0.431 311 L N -0.546 120.638 121.223 -0.065 0.000 1.990 311 L HA -0.264 4.076 4.340 0.000 0.000 0.213 311 L C 2.668 179.471 176.870 -0.111 0.000 1.072 311 L CA 2.282 57.068 54.840 -0.089 0.000 0.755 311 L CB -1.358 40.662 42.059 -0.065 0.000 0.889 311 L HN 0.488 nan 8.230 nan 0.000 0.432 312 T N -3.239 111.251 114.554 -0.107 0.000 2.867 312 T HA -0.148 4.202 4.350 0.000 0.000 0.268 312 T C 1.664 176.294 174.700 -0.117 0.000 1.057 312 T CA 1.200 63.232 62.100 -0.112 0.000 1.136 312 T CB -0.442 68.349 68.868 -0.128 0.000 0.874 312 T HN 0.331 nan 8.240 nan 0.000 0.466 313 N N 1.093 119.718 118.700 -0.126 0.000 2.142 313 N HA 0.030 4.770 4.740 0.000 0.000 0.186 313 N C 1.902 177.295 175.510 -0.195 0.000 1.023 313 N CA 1.258 54.225 53.050 -0.139 0.000 0.852 313 N CB -0.167 38.241 38.487 -0.132 0.000 0.998 313 N HN 0.399 nan 8.380 nan 0.000 0.424 314 I N 1.158 121.549 120.570 -0.298 0.000 2.493 314 I HA -0.182 3.988 4.170 0.000 0.000 0.254 314 I C 2.398 178.392 176.117 -0.204 0.000 1.160 314 I CA 0.365 61.364 61.300 -0.500 0.000 1.445 314 I CB -0.340 37.273 38.000 -0.646 0.000 1.086 314 I HN 0.075 nan 8.210 nan 0.000 0.433 315 A N 0.856 123.600 122.820 -0.128 0.000 1.841 315 A HA -0.132 4.188 4.320 0.000 0.000 0.214 315 A C 2.433 180.002 177.584 -0.025 0.000 1.195 315 A CA 1.472 53.472 52.037 -0.062 0.000 0.611 315 A CB -1.001 17.958 19.000 -0.067 0.000 0.835 315 A HN 0.174 nan 8.150 nan 0.000 0.443 316 V N -0.086 119.814 119.914 -0.024 0.000 2.282 316 V HA -0.275 3.845 4.120 0.000 0.000 0.249 316 V C 2.621 178.809 176.094 0.157 0.000 1.057 316 V CA 2.147 64.479 62.300 0.053 0.000 1.032 316 V CB -0.862 30.963 31.823 0.004 0.000 0.645 316 V HN 0.372 nan 8.190 nan 0.000 0.447 317 V N -0.164 119.801 119.914 0.086 0.000 2.282 317 V HA -0.323 3.797 4.120 0.000 0.000 0.249 317 V C 2.345 178.560 176.094 0.201 0.000 1.057 317 V CA 2.376 64.769 62.300 0.154 0.000 1.032 317 V CB -0.720 31.210 31.823 0.178 0.000 0.645 317 V HN 0.635 nan 8.190 nan 0.000 0.447 318 E N -0.578 119.726 120.200 0.174 0.000 2.338 318 E HA -0.213 4.137 4.350 0.000 0.000 0.197 318 E C 2.300 178.925 176.600 0.043 0.000 1.007 318 E CA 0.551 57.033 56.400 0.137 0.000 0.849 318 E CB -0.087 29.697 29.700 0.139 0.000 0.774 318 E HN 0.318 nan 8.360 nan 0.000 0.506 319 R N -0.052 120.449 120.500 0.002 0.000 2.119 319 R HA -0.042 4.298 4.340 0.000 0.000 0.222 319 R C 1.163 177.263 176.300 -0.334 0.000 1.088 319 R CA 1.235 57.225 56.100 -0.183 0.000 0.984 319 R CB -0.062 30.079 30.300 -0.265 0.000 0.884 319 R HN 0.112 nan 8.270 nan 0.000 0.447 320 F N -1.229 118.695 119.950 -0.042 0.000 2.678 320 F HA 0.342 4.869 4.527 0.000 0.000 0.291 320 F C 0.388 176.169 175.800 -0.033 0.000 1.123 320 F CA -0.108 57.865 58.000 -0.044 0.000 1.395 320 F CB 0.463 39.415 39.000 -0.079 0.000 1.121 320 F HN -0.169 nan 8.300 nan 0.000 0.592 321 L N 1.211 122.522 121.223 0.148 0.000 2.341 321 L HA 0.418 4.758 4.340 0.000 0.000 0.267 321 L C -2.154 174.741 176.870 0.041 0.000 1.009 321 L CA -1.930 52.957 54.840 0.078 0.000 0.819 321 L CB 1.861 43.962 42.059 0.070 0.000 1.323 321 L HN -0.312 nan 8.230 nan 0.000 0.425 322 P HA 0.177 nan 4.420 nan 0.000 0.220 322 P C -0.901 176.384 177.300 -0.024 0.000 1.806 322 P CA 0.037 63.135 63.100 -0.003 0.000 0.976 322 P CB 0.461 32.159 31.700 -0.004 0.000 1.952 323 V N 2.025 121.926 119.914 -0.023 0.000 2.925 323 V HA 0.446 4.566 4.120 0.000 0.000 0.311 323 V C -0.079 175.976 176.094 -0.065 0.000 1.104 323 V CA -0.852 61.394 62.300 -0.090 0.000 0.954 323 V CB 3.315 35.058 31.823 -0.134 0.000 1.022 323 V HN 0.190 nan 8.190 nan 0.000 0.427 324 R N 2.519 122.937 120.500 -0.137 0.000 2.439 324 R HA 0.589 4.929 4.340 0.000 0.000 0.310 324 R C -1.600 174.607 176.300 -0.155 0.000 0.955 324 R CA -0.398 55.668 56.100 -0.056 0.000 0.853 324 R CB 1.219 31.496 30.300 -0.038 0.000 1.171 324 R HN 0.548 nan 8.270 nan 0.000 0.449 325 F N 1.140 121.079 119.950 -0.019 0.000 2.377 325 F HA 0.363 4.890 4.527 0.000 0.000 0.328 325 F C 0.659 176.435 175.800 -0.040 0.000 1.094 325 F CA -0.022 57.961 58.000 -0.029 0.000 1.093 325 F CB 1.951 40.939 39.000 -0.021 0.000 1.214 325 F HN 0.408 nan 8.300 nan 0.000 0.518 326 S N 2.858 118.626 115.700 0.114 0.000 2.557 326 S HA 0.778 5.248 4.470 0.000 0.000 0.291 326 S C -1.335 173.275 174.600 0.017 0.000 1.116 326 S CA -0.913 57.312 58.200 0.042 0.000 0.992 326 S CB 1.057 64.256 63.200 -0.002 0.000 1.028 326 S HN 0.538 nan 8.310 nan 0.000 0.484 327 L N 3.474 124.698 121.223 0.003 0.000 2.305 327 L HA 0.593 4.933 4.340 0.000 0.000 0.284 327 L C -0.826 176.027 176.870 -0.029 0.000 1.013 327 L CA -0.712 54.113 54.840 -0.024 0.000 0.819 327 L CB 1.335 43.381 42.059 -0.022 0.000 1.227 327 L HN 0.682 nan 8.230 nan 0.000 0.417 328 I N 2.890 123.437 120.570 -0.037 0.000 2.502 328 I HA 0.136 4.306 4.170 0.000 0.000 0.276 328 I C 0.184 176.283 176.117 -0.030 0.000 1.057 328 I CA -0.302 60.980 61.300 -0.030 0.000 1.163 328 I CB 1.694 39.678 38.000 -0.027 0.000 1.288 328 I HN 0.668 nan 8.210 nan 0.000 0.479 329 E N 5.321 125.499 120.200 -0.038 0.000 1.774 329 E HA 0.049 4.399 4.350 0.000 0.000 0.265 329 E C -0.306 176.277 176.600 -0.028 0.000 1.207 329 E CA -0.078 56.294 56.400 -0.046 0.000 1.054 329 E CB 0.203 29.851 29.700 -0.086 0.000 1.074 329 E HN 0.538 nan 8.360 nan 0.000 0.433 330 T N 1.632 116.180 114.554 -0.011 0.000 2.874 330 T HA 0.249 4.599 4.350 0.000 0.000 0.321 330 T C -0.497 174.211 174.700 0.012 0.000 1.075 330 T CA -1.025 61.074 62.100 -0.001 0.000 0.966 330 T CB 0.706 69.573 68.868 -0.002 0.000 1.001 330 T HN 0.318 nan 8.240 nan 0.000 0.476 331 D N 2.094 122.504 120.400 0.016 0.000 2.760 331 D HA -0.121 4.519 4.640 0.000 0.000 0.244 331 D C 1.336 177.664 176.300 0.047 0.000 1.096 331 D CA 1.747 55.763 54.000 0.027 0.000 0.716 331 D CB -1.505 39.307 40.800 0.020 0.000 1.075 331 D HN 1.376 nan 8.370 nan 0.000 0.434 332 G N -1.967 106.876 108.800 0.070 0.000 2.212 332 G HA2 -0.294 3.666 3.960 0.000 0.000 0.266 332 G HA3 -0.294 3.666 3.960 0.000 0.000 0.266 332 G C 0.380 175.372 174.900 0.153 0.000 0.978 332 G CA 0.498 45.677 45.100 0.132 0.000 0.632 332 G HN 0.797 nan 8.290 nan 0.000 0.537 333 V N 0.837 120.808 119.914 0.096 0.000 2.680 333 V HA 0.755 4.875 4.120 0.000 0.000 0.309 333 V C 0.060 176.191 176.094 0.061 0.000 1.052 333 V CA 0.043 62.401 62.300 0.097 0.000 0.908 333 V CB 2.225 34.091 31.823 0.071 0.000 1.001 333 V HN 0.257 nan 8.190 nan 0.000 0.431 334 T N 5.973 120.568 114.554 0.068 0.000 2.794 334 T HA 0.434 4.784 4.350 0.000 0.000 0.280 334 T C -0.316 174.375 174.700 -0.014 0.000 0.987 334 T CA -0.367 61.743 62.100 0.017 0.000 0.993 334 T CB 0.748 69.627 68.868 0.019 0.000 0.939 334 T HN 0.663 nan 8.240 nan 0.000 0.449 335 R N 3.191 123.660 120.500 -0.052 0.000 2.215 335 R HA 0.527 4.867 4.340 0.000 0.000 0.336 335 R C -1.384 174.814 176.300 -0.171 0.000 0.996 335 R CA -0.435 55.602 56.100 -0.105 0.000 0.847 335 R CB 0.457 30.719 30.300 -0.062 0.000 1.127 335 R HN 0.404 nan 8.270 nan 0.000 0.465 336 V N 4.034 123.728 119.914 -0.367 0.000 2.333 336 V HA 0.292 4.412 4.120 0.000 0.000 0.274 336 V C -0.067 175.831 176.094 -0.327 0.000 1.028 336 V CA -0.249 61.823 62.300 -0.380 0.000 0.851 336 V CB 1.106 32.532 31.823 -0.663 0.000 1.000 336 V HN 0.821 nan 8.190 nan 0.000 0.456 337 S N 5.205 120.835 115.700 -0.115 0.000 2.634 337 S HA 0.823 5.293 4.470 0.000 0.000 0.296 337 S C -0.654 173.878 174.600 -0.113 0.000 1.104 337 S CA -0.624 57.520 58.200 -0.094 0.000 0.920 337 S CB 1.477 64.630 63.200 -0.077 0.000 1.111 337 S HN 0.468 nan 8.310 nan 0.000 0.493 338 I N 1.571 122.032 120.570 -0.182 0.000 2.947 338 I HA 0.814 4.984 4.170 0.000 0.000 0.314 338 I C 0.533 176.522 176.117 -0.213 0.000 1.028 338 I CA -0.515 60.579 61.300 -0.343 0.000 1.077 338 I CB 1.743 39.497 38.000 -0.410 0.000 1.274 338 I HN 0.816 nan 8.210 nan 0.000 0.485 339 E N 0.000 120.063 120.200 -0.228 0.000 2.725 339 E HA 0.000 4.350 4.350 0.000 0.000 0.291 339 E CA 0.000 56.320 56.400 -0.133 0.000 0.976 339 E CB 0.000 nan 29.700 nan 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440