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 1ewh_1_C DATA FIRST_RESID 1 DATA SEQUENCE YPVFAQQNYA NPREANGRIV CANCHLAQKA VEIEVPQAVL PDTVFEAVIE DATA SEQUENCE LPYDKQVKQV LANGKKGDLN VGMVLILPEG FELAPPDRVP AEIKEKVGNL DATA SEQUENCE YYQPYSPEQK NILVVGPVPG KKYSEMVVPI LSPDPAKNKN VSYLKYPIYF DATA SEQUENCE GGNRGRGQVY PDGKKSNNTI YNASAAGKIV AITALSEKKG GFEVSIEKAN DATA SEQUENCE GEVVVDKIPA GPDLIVKEGQ TVQADQPLTN NPNVGGFGQA ETEIVLQNPA DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.795 175.900 -0.175 0.000 1.272 1 Y CA 0.000 57.900 58.100 -0.334 0.000 1.940 1 Y CB 0.000 38.105 38.460 -0.592 0.000 1.050 2 P HA -0.148 nan 4.420 nan 0.000 0.217 2 P C 1.705 179.045 177.300 0.067 0.000 1.150 2 P CA 1.533 64.674 63.100 0.069 0.000 0.832 2 P CB 0.402 32.140 31.700 0.064 0.000 0.787 3 V N -1.240 118.694 119.914 0.034 0.000 2.568 3 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 3 V C 1.859 178.092 176.094 0.231 0.000 1.072 3 V CA 1.732 64.057 62.300 0.043 0.000 1.084 3 V CB -1.148 30.661 31.823 -0.022 0.000 0.676 3 V HN -0.062 nan 8.190 nan 0.000 0.469 4 F N 0.823 120.865 119.950 0.152 0.000 2.186 4 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 4 F C 2.462 178.367 175.800 0.175 0.000 1.090 4 F CA 0.882 58.975 58.000 0.156 0.000 1.307 4 F CB -1.597 37.505 39.000 0.170 0.000 1.019 4 F HN 0.266 nan 8.300 nan 0.000 0.489 5 A N -0.258 122.780 122.820 0.363 0.000 1.873 5 A HA -0.207 4.112 4.320 -0.000 0.000 0.215 5 A C 2.175 179.951 177.584 0.319 0.000 1.186 5 A CA 1.459 53.718 52.037 0.369 0.000 0.616 5 A CB -0.825 18.330 19.000 0.258 0.000 0.823 5 A HN 0.397 nan 8.150 nan 0.000 0.442 6 Q N -0.745 119.051 119.800 -0.007 0.000 2.084 6 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 6 Q C 2.193 178.159 176.000 -0.056 0.000 0.978 6 Q CA 1.692 57.291 55.803 -0.340 0.000 0.844 6 Q CB -0.167 28.299 28.738 -0.453 0.000 0.898 6 Q HN 0.749 nan 8.270 nan 0.000 0.426 7 Q N -0.395 119.437 119.800 0.053 0.000 2.369 7 Q HA -0.028 4.312 4.340 -0.000 0.000 0.206 7 Q C 0.928 176.946 176.000 0.030 0.000 0.963 7 Q CA 0.618 56.454 55.803 0.056 0.000 0.894 7 Q CB 0.384 29.187 28.738 0.109 0.000 0.965 7 Q HN 0.359 nan 8.270 nan 0.000 0.475 8 N N -1.535 117.204 118.700 0.065 0.000 2.211 8 N HA 0.060 4.800 4.740 -0.000 0.000 0.216 8 N C -0.965 174.344 175.510 -0.335 0.000 1.240 8 N CA 0.281 53.246 53.050 -0.142 0.000 0.895 8 N CB 1.021 39.379 38.487 -0.215 0.000 1.102 8 N HN 0.060 nan 8.380 nan 0.000 0.498 9 Y N 0.127 120.497 120.300 0.117 0.000 2.346 9 Y HA 0.515 5.065 4.550 -0.000 0.000 0.332 9 Y C 0.897 176.928 175.900 0.219 0.000 0.985 9 Y CA -0.930 57.252 58.100 0.137 0.000 1.112 9 Y CB 1.648 40.188 38.460 0.133 0.000 1.170 9 Y HN -0.118 nan 8.280 nan 0.000 0.447 10 A N 2.285 125.258 122.820 0.255 0.000 1.902 10 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 10 A C 0.844 178.576 177.584 0.247 0.000 1.181 10 A CA 1.514 53.695 52.037 0.241 0.000 0.623 10 A CB -0.150 18.928 19.000 0.130 0.000 0.818 10 A HN 0.607 nan 8.150 nan 0.000 0.443 11 N N -0.635 118.158 118.700 0.155 0.000 2.442 11 N HA 0.263 5.003 4.740 -0.000 0.000 0.274 11 N C -2.335 173.158 175.510 -0.028 0.000 1.002 11 N CA -2.009 51.039 53.050 -0.004 0.000 0.910 11 N CB 1.948 40.433 38.487 -0.002 0.000 1.244 11 N HN -0.004 nan 8.380 nan 0.000 0.492 12 P HA -0.037 nan 4.420 nan 0.000 0.230 12 P C -0.118 177.086 177.300 -0.159 0.000 1.158 12 P CA 0.575 63.557 63.100 -0.198 0.000 0.769 12 P CB 0.737 32.205 31.700 -0.388 0.000 0.807 13 R N 0.471 120.886 120.500 -0.141 0.000 2.534 13 R HA 0.314 4.654 4.340 -0.000 0.000 0.301 13 R C -0.370 175.866 176.300 -0.107 0.000 0.961 13 R CA -0.565 55.455 56.100 -0.134 0.000 0.871 13 R CB 1.646 31.842 30.300 -0.174 0.000 1.170 13 R HN -0.091 nan 8.270 nan 0.000 0.446 14 E N 2.000 122.140 120.200 -0.100 0.000 2.280 14 E HA 0.255 4.604 4.350 -0.000 0.000 0.264 14 E C 0.638 177.186 176.600 -0.087 0.000 1.064 14 E CA -0.114 56.246 56.400 -0.067 0.000 0.900 14 E CB 1.371 31.044 29.700 -0.045 0.000 1.123 14 E HN 0.759 nan 8.360 nan 0.000 0.418 15 A N 2.456 125.242 122.820 -0.058 0.000 1.927 15 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 15 A C 1.640 179.182 177.584 -0.070 0.000 1.185 15 A CA 2.347 54.349 52.037 -0.058 0.000 0.639 15 A CB -0.774 18.208 19.000 -0.029 0.000 0.820 15 A HN 0.707 nan 8.150 nan 0.000 0.451 16 N N -1.480 117.183 118.700 -0.060 0.000 2.461 16 N HA 0.279 5.019 4.740 -0.000 0.000 0.188 16 N C 0.964 176.425 175.510 -0.081 0.000 1.134 16 N CA 1.453 54.470 53.050 -0.056 0.000 0.878 16 N CB -0.013 38.454 38.487 -0.033 0.000 0.972 16 N HN 0.846 nan 8.380 nan 0.000 0.456 17 G N -0.122 108.599 108.800 -0.131 0.000 2.278 17 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.210 17 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.210 17 G C 0.067 174.891 174.900 -0.127 0.000 1.000 17 G CA -0.112 44.880 45.100 -0.179 0.000 0.635 17 G HN 0.596 nan 8.290 nan 0.000 0.495 18 R N 0.910 121.366 120.500 -0.073 0.000 2.585 18 R HA 0.425 4.765 4.340 -0.000 0.000 0.275 18 R C -0.104 176.171 176.300 -0.043 0.000 1.018 18 R CA 0.211 56.292 56.100 -0.030 0.000 1.072 18 R CB -0.008 30.279 30.300 -0.021 0.000 0.953 18 R HN 0.308 nan 8.270 nan 0.000 0.419 19 I N 5.709 126.296 120.570 0.028 0.000 2.354 19 I HA 0.031 4.200 4.170 -0.000 0.000 0.292 19 I C 1.612 177.652 176.117 -0.127 0.000 0.989 19 I CA -0.632 60.666 61.300 -0.003 0.000 1.188 19 I CB 2.030 40.121 38.000 0.152 0.000 1.342 19 I HN 0.650 nan 8.210 nan 0.000 0.457 20 V N 2.285 122.032 119.914 -0.279 0.000 2.764 20 V HA -0.288 3.832 4.120 -0.000 0.000 0.261 20 V C 1.923 177.718 176.094 -0.498 0.000 1.108 20 V CA 1.645 63.639 62.300 -0.510 0.000 1.129 20 V CB -1.527 29.699 31.823 -0.994 0.000 0.701 20 V HN 0.980 nan 8.190 nan 0.000 0.495 21 C N 1.172 120.134 119.300 -0.563 0.000 2.411 21 C HA 0.061 4.520 4.460 -0.000 0.000 0.279 21 C C 3.212 177.823 174.990 -0.632 0.000 1.288 21 C CA 0.846 59.446 59.018 -0.696 0.000 1.764 21 C CB -1.910 25.025 27.740 -1.342 0.000 1.974 21 C HN 0.750 nan 8.230 nan 0.000 0.498 22 A N 1.144 123.601 122.820 -0.605 0.000 2.178 22 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 22 A C 1.800 179.316 177.584 -0.113 0.000 1.157 22 A CA 1.592 53.516 52.037 -0.189 0.000 0.689 22 A CB -0.792 18.250 19.000 0.071 0.000 0.787 22 A HN 0.806 nan 8.150 nan 0.000 0.465 23 N N -1.383 117.223 118.700 -0.156 0.000 2.309 23 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 23 N C 1.084 176.540 175.510 -0.090 0.000 1.018 23 N CA 1.386 54.383 53.050 -0.087 0.000 0.876 23 N CB -0.120 38.334 38.487 -0.055 0.000 0.972 23 N HN 0.570 nan 8.380 nan 0.000 0.434 24 C N -1.638 117.573 119.300 -0.148 0.000 3.294 24 C HA 0.189 4.649 4.460 -0.000 0.000 0.441 24 C C 0.247 175.031 174.990 -0.343 0.000 1.364 24 C CA -0.524 58.349 59.018 -0.241 0.000 2.059 24 C CB -0.413 27.148 27.740 -0.298 0.000 2.925 24 C HN 0.400 nan 8.230 nan 0.000 0.633 25 H N 2.353 121.319 119.070 -0.172 0.000 2.818 25 H HA 0.287 4.843 4.556 -0.000 0.000 0.269 25 H C 0.744 176.040 175.328 -0.054 0.000 1.277 25 H CA 0.214 56.183 56.048 -0.131 0.000 1.290 25 H CB 0.440 30.096 29.762 -0.176 0.000 1.479 25 H HN 0.448 nan 8.280 nan 0.000 0.507 26 L N 1.043 122.274 121.223 0.013 0.000 2.552 26 L HA 0.149 4.489 4.340 -0.000 0.000 0.227 26 L C 1.355 178.256 176.870 0.051 0.000 1.146 26 L CA 0.131 54.984 54.840 0.022 0.000 0.858 26 L CB 0.013 42.059 42.059 -0.022 0.000 0.969 26 L HN 0.347 nan 8.230 nan 0.000 0.451 27 A N 0.203 123.067 122.820 0.073 0.000 2.295 27 A HA 0.486 4.806 4.320 -0.000 0.000 0.318 27 A C -0.404 177.231 177.584 0.086 0.000 1.134 27 A CA -0.272 51.803 52.037 0.063 0.000 0.827 27 A CB 0.972 20.003 19.000 0.051 0.000 1.136 27 A HN 0.213 nan 8.150 nan 0.000 0.493 28 Q N 0.661 120.492 119.800 0.052 0.000 2.293 28 Q HA 0.544 4.884 4.340 -0.000 0.000 0.261 28 Q C -1.272 174.732 176.000 0.007 0.000 0.960 28 Q CA -0.353 55.466 55.803 0.027 0.000 0.882 28 Q CB 1.026 29.770 28.738 0.010 0.000 1.275 28 Q HN 0.647 nan 8.270 nan 0.000 0.445 29 K N 1.668 122.054 120.400 -0.023 0.000 2.553 29 K HA 0.458 4.777 4.320 -0.000 0.000 0.250 29 K C -1.288 175.285 176.600 -0.044 0.000 0.953 29 K CA -0.607 55.674 56.287 -0.011 0.000 0.800 29 K CB 1.888 34.400 32.500 0.021 0.000 1.243 29 K HN 0.772 nan 8.250 nan 0.000 0.435 30 A N 1.974 124.782 122.820 -0.019 0.000 2.547 30 A HA 0.338 4.658 4.320 -0.000 0.000 0.233 30 A C 0.216 177.808 177.584 0.014 0.000 1.067 30 A CA 0.000 52.027 52.037 -0.016 0.000 0.763 30 A CB 0.043 19.046 19.000 0.005 0.000 1.007 30 A HN 0.548 nan 8.150 nan 0.000 0.506 31 V N -1.000 118.934 119.914 0.032 0.000 3.182 31 V HA 0.927 5.047 4.120 -0.000 0.000 0.308 31 V C -0.784 175.385 176.094 0.125 0.000 1.240 31 V CA -0.876 61.499 62.300 0.126 0.000 1.063 31 V CB 1.814 33.770 31.823 0.222 0.000 1.076 31 V HN 0.954 nan 8.190 nan 0.000 0.446 32 E N 0.528 120.805 120.200 0.128 0.000 2.366 32 E HA 0.728 5.078 4.350 -0.000 0.000 0.278 32 E C -1.573 174.969 176.600 -0.096 0.000 0.923 32 E CA -0.571 55.849 56.400 0.032 0.000 0.761 32 E CB 3.220 32.925 29.700 0.008 0.000 1.231 32 E HN 0.882 nan 8.360 nan 0.000 0.443 33 I N 0.876 121.378 120.570 -0.115 0.000 2.656 33 I HA 0.402 4.571 4.170 -0.000 0.000 0.292 33 I C -1.686 174.361 176.117 -0.116 0.000 1.144 33 I CA -0.319 60.846 61.300 -0.226 0.000 1.038 33 I CB 1.794 39.616 38.000 -0.296 0.000 1.244 33 I HN 0.561 nan 8.210 nan 0.000 0.420 34 E N 6.721 126.856 120.200 -0.107 0.000 2.275 34 E HA 0.665 5.015 4.350 -0.000 0.000 0.270 34 E C -1.796 174.788 176.600 -0.027 0.000 0.882 34 E CA -0.693 55.673 56.400 -0.055 0.000 0.758 34 E CB 2.471 32.148 29.700 -0.039 0.000 1.195 34 E HN 0.509 nan 8.360 nan 0.000 0.419 35 V N 0.533 120.439 119.914 -0.014 0.000 3.130 35 V HA 0.708 4.828 4.120 -0.000 0.000 0.310 35 V C -2.732 173.345 176.094 -0.029 0.000 1.158 35 V CA -2.204 60.111 62.300 0.024 0.000 1.029 35 V CB 1.088 32.936 31.823 0.042 0.000 1.057 35 V HN 0.564 nan 8.190 nan 0.000 0.436 36 P HA 0.356 nan 4.420 nan 0.000 0.272 36 P C 0.361 177.594 177.300 -0.112 0.000 1.230 36 P CA -0.202 62.851 63.100 -0.078 0.000 0.788 36 P CB 0.504 32.150 31.700 -0.089 0.000 0.949 37 Q N 0.298 120.051 119.800 -0.079 0.000 2.170 37 Q HA 0.018 4.358 4.340 -0.000 0.000 0.203 37 Q C 0.380 176.327 176.000 -0.088 0.000 0.976 37 Q CA 1.162 56.921 55.803 -0.073 0.000 0.858 37 Q CB -0.035 28.673 28.738 -0.050 0.000 0.907 37 Q HN 0.575 nan 8.270 nan 0.000 0.433 38 A N -0.564 122.195 122.820 -0.102 0.000 2.606 38 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 38 A C -1.744 175.760 177.584 -0.134 0.000 1.082 38 A CA -0.588 51.392 52.037 -0.096 0.000 0.685 38 A CB 2.206 21.180 19.000 -0.045 0.000 1.284 38 A HN -0.021 nan 8.150 nan 0.000 0.408 39 V N 1.915 121.759 119.914 -0.116 0.000 2.932 39 V HA 0.590 4.709 4.120 -0.000 0.000 0.307 39 V C -0.917 175.179 176.094 0.003 0.000 1.147 39 V CA -0.597 61.640 62.300 -0.105 0.000 0.951 39 V CB 1.845 33.496 31.823 -0.287 0.000 1.031 39 V HN 0.953 nan 8.190 nan 0.000 0.426 40 L N 5.833 127.073 121.223 0.028 0.000 2.479 40 L HA 0.482 4.821 4.340 -0.000 0.000 0.249 40 L C -2.086 174.827 176.870 0.072 0.000 1.178 40 L CA -1.675 53.200 54.840 0.059 0.000 0.811 40 L CB 0.746 42.828 42.059 0.038 0.000 1.187 40 L HN 0.483 nan 8.230 nan 0.000 0.480 41 P HA -0.038 nan 4.420 nan 0.000 0.270 41 P C -0.480 176.830 177.300 0.017 0.000 1.223 41 P CA 0.093 63.230 63.100 0.061 0.000 0.785 41 P CB 0.266 32.040 31.700 0.122 0.000 0.923 42 D N -0.909 119.472 120.400 -0.031 0.000 2.713 42 D HA -0.196 4.443 4.640 -0.000 0.000 0.231 42 D C -0.647 175.653 176.300 0.001 0.000 1.173 42 D CA 1.428 55.410 54.000 -0.031 0.000 0.628 42 D CB -1.124 39.665 40.800 -0.018 0.000 1.033 42 D HN 0.390 nan 8.370 nan 0.000 0.419 43 T N -2.293 112.279 114.554 0.031 0.000 2.876 43 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 43 T C -0.227 174.550 174.700 0.128 0.000 1.014 43 T CA -0.729 61.413 62.100 0.069 0.000 0.986 43 T CB 1.635 70.550 68.868 0.078 0.000 1.021 43 T HN -0.041 nan 8.240 nan 0.000 0.458 44 V N 5.827 125.788 119.914 0.079 0.000 2.555 44 V HA 0.585 4.705 4.120 -0.000 0.000 0.286 44 V C -0.054 176.128 176.094 0.146 0.000 1.044 44 V CA -0.046 62.275 62.300 0.036 0.000 1.026 44 V CB -0.427 31.388 31.823 -0.014 0.000 0.981 44 V HN 0.843 nan 8.190 nan 0.000 0.480 45 F N 2.208 122.160 119.950 0.002 0.000 2.685 45 F HA 0.879 5.406 4.527 -0.000 0.000 0.315 45 F C -0.668 175.130 175.800 -0.003 0.000 1.126 45 F CA -1.425 56.579 58.000 0.007 0.000 0.950 45 F CB 1.588 40.603 39.000 0.024 0.000 1.360 45 F HN 0.363 nan 8.300 nan 0.000 0.469 46 E N 0.802 121.100 120.200 0.164 0.000 2.227 46 E HA 0.732 5.082 4.350 -0.000 0.000 0.268 46 E C -1.258 175.411 176.600 0.115 0.000 0.907 46 E CA -1.229 55.187 56.400 0.026 0.000 0.786 46 E CB 2.098 31.814 29.700 0.026 0.000 1.191 46 E HN 0.898 nan 8.360 nan 0.000 0.411 47 A N 1.884 124.696 122.820 -0.013 0.000 2.318 47 A HA 0.578 4.897 4.320 -0.000 0.000 0.324 47 A C -0.887 176.654 177.584 -0.072 0.000 1.170 47 A CA -0.689 51.338 52.037 -0.018 0.000 0.810 47 A CB 0.895 19.846 19.000 -0.080 0.000 1.198 47 A HN 0.385 nan 8.150 nan 0.000 0.484 48 V N 4.756 124.627 119.914 -0.072 0.000 2.347 48 V HA 0.417 4.536 4.120 -0.000 0.000 0.280 48 V C -0.001 176.003 176.094 -0.149 0.000 1.021 48 V CA -0.247 62.009 62.300 -0.073 0.000 0.847 48 V CB 0.802 32.605 31.823 -0.034 0.000 0.990 48 V HN 0.766 nan 8.190 nan 0.000 0.444 49 I N 1.677 122.143 120.570 -0.173 0.000 2.562 49 I HA 0.773 4.943 4.170 -0.000 0.000 0.301 49 I C -0.496 175.569 176.117 -0.086 0.000 1.003 49 I CA -0.592 60.527 61.300 -0.301 0.000 1.127 49 I CB 2.222 39.889 38.000 -0.555 0.000 1.304 49 I HN 0.484 nan 8.210 nan 0.000 0.446 50 E N 6.031 126.210 120.200 -0.035 0.000 2.248 50 E HA 0.468 4.818 4.350 -0.000 0.000 0.267 50 E C -1.211 175.493 176.600 0.173 0.000 0.877 50 E CA -0.859 55.586 56.400 0.075 0.000 0.759 50 E CB 3.049 32.776 29.700 0.045 0.000 1.182 50 E HN 0.476 nan 8.360 nan 0.000 0.418 51 L N 3.312 124.653 121.223 0.197 0.000 2.678 51 L HA 0.264 4.604 4.340 -0.000 0.000 0.250 51 L C -2.368 174.659 176.870 0.261 0.000 1.455 51 L CA -1.615 53.362 54.840 0.228 0.000 0.823 51 L CB 0.143 42.350 42.059 0.246 0.000 1.107 51 L HN 0.240 nan 8.230 nan 0.000 0.514 52 P HA 0.180 nan 4.420 nan 0.000 0.265 52 P C -1.108 176.343 177.300 0.251 0.000 1.193 52 P CA 0.472 63.663 63.100 0.151 0.000 0.765 52 P CB 0.676 32.422 31.700 0.077 0.000 0.823 53 Y N -1.219 119.100 120.300 0.031 0.000 2.662 53 Y HA 0.379 4.929 4.550 -0.000 0.000 0.334 53 Y C -1.267 174.647 175.900 0.024 0.000 1.185 53 Y CA -1.523 56.594 58.100 0.028 0.000 1.074 53 Y CB 0.303 38.783 38.460 0.034 0.000 1.330 53 Y HN 0.149 nan 8.280 nan 0.000 0.458 54 D N 2.458 122.885 120.400 0.045 0.000 2.344 54 D HA 0.154 4.794 4.640 -0.000 0.000 0.253 54 D C 0.194 176.464 176.300 -0.050 0.000 1.255 54 D CA 0.033 54.007 54.000 -0.043 0.000 0.894 54 D CB 1.050 41.871 40.800 0.035 0.000 1.067 54 D HN 0.734 nan 8.370 nan 0.000 0.492 55 K N 2.411 122.657 120.400 -0.255 0.000 2.574 55 K HA -0.146 4.174 4.320 -0.000 0.000 0.193 55 K C 1.712 178.318 176.600 0.010 0.000 1.035 55 K CA 0.480 56.678 56.287 -0.149 0.000 0.982 55 K CB 0.161 32.504 32.500 -0.263 0.000 0.795 55 K HN 0.571 nan 8.250 nan 0.000 0.491 56 Q N 0.248 120.052 119.800 0.007 0.000 2.389 56 Q HA 0.019 4.359 4.340 -0.000 0.000 0.204 56 Q C 0.118 176.149 176.000 0.052 0.000 0.944 56 Q CA 0.385 56.203 55.803 0.024 0.000 0.908 56 Q CB 0.320 29.064 28.738 0.010 0.000 1.002 56 Q HN -0.053 nan 8.270 nan 0.000 0.493 57 V N 3.441 123.403 119.914 0.081 0.000 2.339 57 V HA 0.175 4.294 4.120 -0.000 0.000 0.261 57 V C 0.017 176.173 176.094 0.104 0.000 1.058 57 V CA -0.602 61.751 62.300 0.088 0.000 0.897 57 V CB 0.649 32.530 31.823 0.096 0.000 1.052 57 V HN 0.181 nan 8.190 nan 0.000 0.480 58 K N 4.193 124.640 120.400 0.078 0.000 2.180 58 K HA 0.308 4.628 4.320 -0.000 0.000 0.251 58 K C 0.207 176.845 176.600 0.064 0.000 1.014 58 K CA -0.152 56.179 56.287 0.074 0.000 0.913 58 K CB 0.926 33.461 32.500 0.058 0.000 1.008 58 K HN 0.899 nan 8.250 nan 0.000 0.490 59 Q N -1.492 118.340 119.800 0.054 0.000 2.418 59 Q HA 0.494 4.834 4.340 -0.000 0.000 0.276 59 Q C -0.849 175.177 176.000 0.044 0.000 1.081 59 Q CA -1.050 54.779 55.803 0.043 0.000 0.864 59 Q CB 1.128 29.883 28.738 0.028 0.000 1.384 59 Q HN 0.114 nan 8.270 nan 0.000 0.467 60 V N 2.334 122.274 119.914 0.044 0.000 2.508 60 V HA 0.168 4.288 4.120 -0.000 0.000 0.281 60 V C 0.107 176.230 176.094 0.048 0.000 1.041 60 V CA -0.170 62.159 62.300 0.048 0.000 1.016 60 V CB 0.317 32.173 31.823 0.056 0.000 0.984 60 V HN 0.564 nan 8.190 nan 0.000 0.478 61 L N 4.134 125.386 121.223 0.048 0.000 2.399 61 L HA 0.453 4.793 4.340 -0.000 0.000 0.265 61 L C 1.744 178.651 176.870 0.063 0.000 1.089 61 L CA -0.330 54.542 54.840 0.055 0.000 0.802 61 L CB 0.918 43.007 42.059 0.050 0.000 1.180 61 L HN 0.703 nan 8.230 nan 0.000 0.454 62 A N 1.805 124.673 122.820 0.080 0.000 1.958 62 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 62 A C 1.647 179.269 177.584 0.064 0.000 1.178 62 A CA 2.251 54.345 52.037 0.096 0.000 0.642 62 A CB -0.905 18.170 19.000 0.124 0.000 0.816 62 A HN 0.963 nan 8.150 nan 0.000 0.453 63 N N -1.097 117.632 118.700 0.048 0.000 2.521 63 N HA 0.238 4.978 4.740 -0.000 0.000 0.188 63 N C 1.048 176.565 175.510 0.012 0.000 1.146 63 N CA 1.466 54.531 53.050 0.026 0.000 0.893 63 N CB -0.410 38.090 38.487 0.022 0.000 0.975 63 N HN 0.895 nan 8.380 nan 0.000 0.451 64 G N -0.863 107.949 108.800 0.020 0.000 2.241 64 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.244 64 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.244 64 G C 0.123 175.030 174.900 0.010 0.000 0.998 64 G CA 0.412 45.515 45.100 0.006 0.000 0.621 64 G HN 0.526 nan 8.290 nan 0.000 0.519 65 K N 0.214 120.624 120.400 0.016 0.000 2.318 65 K HA 0.609 4.929 4.320 -0.000 0.000 0.243 65 K C 0.304 176.922 176.600 0.029 0.000 1.047 65 K CA -0.384 55.914 56.287 0.019 0.000 0.937 65 K CB 0.483 32.993 32.500 0.018 0.000 1.225 65 K HN 0.012 nan 8.250 nan 0.000 0.506 66 K N 0.144 120.562 120.400 0.031 0.000 2.156 66 K HA 0.572 4.892 4.320 -0.000 0.000 0.250 66 K C -0.125 176.499 176.600 0.039 0.000 0.955 66 K CA -0.602 55.708 56.287 0.037 0.000 0.855 66 K CB 1.921 34.443 32.500 0.037 0.000 1.101 66 K HN 0.886 nan 8.250 nan 0.000 0.434 67 G N 0.905 109.732 108.800 0.046 0.000 2.427 67 G HA2 0.116 4.076 3.960 -0.000 0.000 0.306 67 G HA3 0.116 4.076 3.960 -0.000 0.000 0.306 67 G C -1.496 173.441 174.900 0.061 0.000 1.280 67 G CA -0.700 44.430 45.100 0.050 0.000 0.837 67 G HN 0.418 nan 8.290 nan 0.000 0.482 68 D N -0.294 120.146 120.400 0.067 0.000 2.368 68 D HA 0.438 5.078 4.640 -0.000 0.000 0.240 68 D C -0.105 176.236 176.300 0.068 0.000 1.169 68 D CA 0.339 54.392 54.000 0.087 0.000 0.906 68 D CB 1.332 42.186 40.800 0.089 0.000 1.187 68 D HN 0.108 nan 8.370 nan 0.000 0.435 69 L N 2.003 123.265 121.223 0.065 0.000 2.331 69 L HA 0.303 4.643 4.340 -0.000 0.000 0.275 69 L C 0.454 177.323 176.870 -0.002 0.000 1.022 69 L CA -0.627 54.194 54.840 -0.032 0.000 0.812 69 L CB 0.999 42.912 42.059 -0.242 0.000 1.257 69 L HN 0.155 nan 8.230 nan 0.000 0.435 70 N N 0.202 118.897 118.700 -0.008 0.000 2.404 70 N HA 0.748 5.488 4.740 -0.000 0.000 0.297 70 N C -0.925 174.582 175.510 -0.005 0.000 1.163 70 N CA -0.451 52.624 53.050 0.042 0.000 0.864 70 N CB 2.420 40.952 38.487 0.076 0.000 1.247 70 N HN 0.366 nan 8.380 nan 0.000 0.510 71 V N -2.828 117.116 119.914 0.051 0.000 3.113 71 V HA 1.065 5.184 4.120 -0.000 0.000 0.316 71 V C 0.301 176.427 176.094 0.054 0.000 1.125 71 V CA -0.765 61.558 62.300 0.037 0.000 1.026 71 V CB 1.477 33.367 31.823 0.111 0.000 1.080 71 V HN 0.732 nan 8.190 nan 0.000 0.444 72 G N 1.542 110.366 108.800 0.041 0.000 2.623 72 G HA2 0.811 4.771 3.960 -0.000 0.000 0.290 72 G HA3 0.811 4.771 3.960 -0.000 0.000 0.290 72 G C -1.364 173.576 174.900 0.067 0.000 1.437 72 G CA -0.319 44.811 45.100 0.051 0.000 0.798 72 G HN 1.821 nan 8.290 nan 0.000 0.488 73 M N -0.894 118.769 119.600 0.105 0.000 2.732 73 M HA 0.809 5.288 4.480 -0.000 0.000 0.272 73 M C -1.941 174.440 176.300 0.135 0.000 1.203 73 M CA -1.094 54.265 55.300 0.099 0.000 0.841 73 M CB 1.689 34.474 32.600 0.308 0.000 1.685 73 M HN 1.201 nan 8.290 nan 0.000 0.492 74 V N 2.297 122.257 119.914 0.077 0.000 2.588 74 V HA 0.825 4.945 4.120 -0.000 0.000 0.304 74 V C -1.974 174.232 176.094 0.187 0.000 1.042 74 V CA -0.701 61.686 62.300 0.145 0.000 0.877 74 V CB 1.944 33.837 31.823 0.117 0.000 0.996 74 V HN 0.976 nan 8.190 nan 0.000 0.425 75 L N 7.507 128.861 121.223 0.218 0.000 2.376 75 L HA 0.634 4.974 4.340 -0.000 0.000 0.275 75 L C -1.145 175.805 176.870 0.133 0.000 0.987 75 L CA -0.619 54.364 54.840 0.238 0.000 0.828 75 L CB 1.772 43.950 42.059 0.198 0.000 1.249 75 L HN 0.682 nan 8.230 nan 0.000 0.409 76 I N 6.156 126.807 120.570 0.134 0.000 2.337 76 I HA 0.292 4.462 4.170 -0.000 0.000 0.285 76 I C -0.141 175.989 176.117 0.022 0.000 1.041 76 I CA -0.298 61.059 61.300 0.095 0.000 1.199 76 I CB 1.071 39.178 38.000 0.177 0.000 1.370 76 I HN 0.432 nan 8.210 nan 0.000 0.470 77 L N 7.195 128.405 121.223 -0.021 0.000 2.416 77 L HA 0.542 4.882 4.340 -0.000 0.000 0.262 77 L C -2.292 174.471 176.870 -0.179 0.000 1.093 77 L CA -2.018 52.743 54.840 -0.132 0.000 0.801 77 L CB 0.454 42.489 42.059 -0.040 0.000 1.191 77 L HN 0.230 nan 8.230 nan 0.000 0.459 78 P HA 0.061 nan 4.420 nan 0.000 0.271 78 P C -1.034 176.199 177.300 -0.111 0.000 1.218 78 P CA -0.573 62.296 63.100 -0.386 0.000 0.780 78 P CB 0.344 31.514 31.700 -0.883 0.000 0.901 79 E N 1.612 121.781 120.200 -0.052 0.000 2.508 79 E HA 0.124 4.474 4.350 -0.000 0.000 0.266 79 E C 0.931 177.588 176.600 0.095 0.000 1.010 79 E CA 0.129 56.546 56.400 0.028 0.000 0.955 79 E CB -0.555 29.151 29.700 0.011 0.000 0.946 79 E HN 0.724 nan 8.360 nan 0.000 0.454 80 G N 2.107 110.955 108.800 0.080 0.000 2.317 80 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.227 80 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.227 80 G C -0.086 174.803 174.900 -0.020 0.000 1.042 80 G CA 0.003 45.110 45.100 0.012 0.000 0.623 80 G HN 0.460 nan 8.290 nan 0.000 0.509 81 F N 2.406 122.310 119.950 -0.077 0.000 2.412 81 F HA 0.699 5.225 4.527 -0.000 0.000 0.348 81 F C 0.855 176.627 175.800 -0.047 0.000 1.102 81 F CA -0.114 57.861 58.000 -0.042 0.000 1.196 81 F CB 1.106 40.094 39.000 -0.020 0.000 1.144 81 F HN 0.251 nan 8.300 nan 0.000 0.541 82 E N 1.003 121.240 120.200 0.062 0.000 2.454 82 E HA 0.354 4.704 4.350 -0.000 0.000 0.279 82 E C -1.732 174.842 176.600 -0.043 0.000 1.029 82 E CA -1.388 55.021 56.400 0.016 0.000 0.831 82 E CB 2.150 31.852 29.700 0.003 0.000 1.405 82 E HN 0.318 nan 8.360 nan 0.000 0.463 83 L N 1.769 122.973 121.223 -0.031 0.000 2.499 83 L HA 0.226 4.566 4.340 -0.000 0.000 0.273 83 L C -0.385 176.451 176.870 -0.056 0.000 1.195 83 L CA 0.466 55.275 54.840 -0.053 0.000 0.882 83 L CB 0.267 42.338 42.059 0.019 0.000 1.133 83 L HN 0.628 nan 8.230 nan 0.000 0.483 84 A N 8.033 130.798 122.820 -0.091 0.000 2.492 84 A HA 0.415 4.735 4.320 -0.000 0.000 0.254 84 A C -2.162 175.403 177.584 -0.032 0.000 1.091 84 A CA -1.074 50.917 52.037 -0.077 0.000 0.768 84 A CB -0.927 18.012 19.000 -0.102 0.000 1.028 84 A HN 0.674 nan 8.150 nan 0.000 0.498 85 P HA 0.096 nan 4.420 nan 0.000 0.266 85 P C -2.152 175.146 177.300 -0.004 0.000 1.195 85 P CA -1.147 61.950 63.100 -0.004 0.000 0.768 85 P CB 0.119 31.816 31.700 -0.005 0.000 0.838 86 P HA -0.215 nan 4.420 nan 0.000 0.218 86 P C 0.897 178.198 177.300 0.001 0.000 1.152 86 P CA 1.639 64.742 63.100 0.005 0.000 0.857 86 P CB -0.062 31.646 31.700 0.013 0.000 0.787 87 D N -1.602 118.798 120.400 0.001 0.000 2.312 87 D HA -0.063 4.576 4.640 -0.000 0.000 0.211 87 D C 1.687 177.985 176.300 -0.003 0.000 0.964 87 D CA 0.721 54.721 54.000 0.000 0.000 0.877 87 D CB -0.153 40.648 40.800 0.001 0.000 0.924 87 D HN 0.148 nan 8.370 nan 0.000 0.515 88 R N 0.306 120.801 120.500 -0.008 0.000 2.334 88 R HA 0.139 4.479 4.340 -0.000 0.000 0.216 88 R C 0.073 176.366 176.300 -0.012 0.000 0.905 88 R CA -0.007 56.086 56.100 -0.011 0.000 1.064 88 R CB 0.502 30.790 30.300 -0.019 0.000 1.046 88 R HN 0.013 nan 8.270 nan 0.000 0.508 89 V N 5.225 125.132 119.914 -0.011 0.000 2.334 89 V HA 0.194 4.314 4.120 -0.000 0.000 0.267 89 V C -2.015 174.077 176.094 -0.004 0.000 1.040 89 V CA -1.897 60.396 62.300 -0.011 0.000 0.866 89 V CB 1.278 33.094 31.823 -0.012 0.000 1.019 89 V HN -0.006 nan 8.190 nan 0.000 0.468 90 P HA 0.017 nan 4.420 nan 0.000 0.265 90 P C 0.845 178.146 177.300 0.002 0.000 1.187 90 P CA 0.181 63.283 63.100 0.002 0.000 0.766 90 P CB 0.930 32.634 31.700 0.006 0.000 0.820 91 A N 3.475 126.296 122.820 0.003 0.000 1.948 91 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 91 A C 2.177 179.764 177.584 0.004 0.000 1.177 91 A CA 1.614 53.652 52.037 0.002 0.000 0.636 91 A CB -0.991 18.011 19.000 0.003 0.000 0.815 91 A HN 0.626 nan 8.150 nan 0.000 0.449 92 E N -0.469 119.735 120.200 0.006 0.000 2.072 92 E HA -0.136 4.213 4.350 -0.000 0.000 0.191 92 E C 1.959 178.565 176.600 0.010 0.000 0.985 92 E CA 1.156 57.561 56.400 0.008 0.000 0.801 92 E CB -0.177 29.528 29.700 0.008 0.000 0.750 92 E HN 0.731 nan 8.360 nan 0.000 0.452 93 I N 0.740 121.316 120.570 0.009 0.000 2.252 93 I HA -0.256 3.913 4.170 -0.000 0.000 0.245 93 I C 2.419 178.543 176.117 0.013 0.000 1.102 93 I CA 0.944 62.251 61.300 0.012 0.000 1.385 93 I CB -0.151 37.853 38.000 0.007 0.000 1.064 93 I HN 0.000 nan 8.210 nan 0.000 0.414 94 K N 0.524 120.928 120.400 0.006 0.000 2.063 94 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 94 K C 2.030 178.632 176.600 0.003 0.000 1.048 94 K CA 1.737 58.024 56.287 -0.000 0.000 0.928 94 K CB -0.148 32.347 32.500 -0.008 0.000 0.713 94 K HN 0.146 nan 8.250 nan 0.000 0.442 95 E N 1.368 121.572 120.200 0.007 0.000 2.038 95 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 95 E C 1.573 178.188 176.600 0.024 0.000 1.000 95 E CA 1.741 58.148 56.400 0.012 0.000 0.803 95 E CB 0.120 29.826 29.700 0.010 0.000 0.750 95 E HN 0.157 nan 8.360 nan 0.000 0.448 96 K N -0.533 119.884 120.400 0.028 0.000 2.147 96 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 96 K C 2.092 178.734 176.600 0.070 0.000 1.049 96 K CA 1.184 57.497 56.287 0.042 0.000 0.936 96 K CB -0.036 32.485 32.500 0.035 0.000 0.722 96 K HN 0.035 nan 8.250 nan 0.000 0.446 97 V N 0.588 120.538 119.914 0.061 0.000 2.343 97 V HA -0.130 3.989 4.120 -0.000 0.000 0.247 97 V C 1.327 177.466 176.094 0.074 0.000 1.051 97 V CA 1.580 63.927 62.300 0.079 0.000 1.036 97 V CB -1.111 30.747 31.823 0.058 0.000 0.654 97 V HN 0.690 nan 8.190 nan 0.000 0.451 98 G N -0.089 108.741 108.800 0.050 0.000 2.681 98 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 98 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 98 G C 0.015 174.890 174.900 -0.042 0.000 1.353 98 G CA 0.142 45.290 45.100 0.080 0.000 0.872 98 G HN 0.471 nan 8.290 nan 0.000 0.557 99 N N 0.460 119.156 118.700 -0.007 0.000 3.254 99 N HA 0.303 5.043 4.740 -0.000 0.000 0.308 99 N C 0.054 175.339 175.510 -0.375 0.000 1.281 99 N CA -0.159 52.795 53.050 -0.161 0.000 1.212 99 N CB -0.494 37.993 38.487 -0.001 0.000 1.478 99 N HN 0.426 nan 8.380 nan 0.000 0.548 100 L N 1.797 122.674 121.223 -0.578 0.000 2.342 100 L HA 0.380 4.719 4.340 -0.000 0.000 0.271 100 L C -1.041 175.303 176.870 -0.876 0.000 1.008 100 L CA -1.012 53.390 54.840 -0.729 0.000 0.818 100 L CB 1.569 43.105 42.059 -0.872 0.000 1.296 100 L HN 0.227 nan 8.230 nan 0.000 0.427 101 Y N 1.292 121.339 120.300 -0.423 0.000 2.805 101 Y HA 0.358 4.908 4.550 -0.000 0.000 0.339 101 Y C -0.509 175.248 175.900 -0.238 0.000 1.012 101 Y CA -0.641 57.304 58.100 -0.259 0.000 1.262 101 Y CB 0.326 38.700 38.460 -0.143 0.000 1.100 101 Y HN 0.315 nan 8.280 nan 0.000 0.559 102 Y N 2.370 122.696 120.300 0.044 0.000 2.497 102 Y HA 0.160 4.710 4.550 -0.000 0.000 0.334 102 Y C 0.607 176.549 175.900 0.071 0.000 1.199 102 Y CA 0.063 58.190 58.100 0.044 0.000 1.425 102 Y CB 0.637 39.106 38.460 0.015 0.000 1.291 102 Y HN 0.376 nan 8.280 nan 0.000 0.562 103 Q N 4.620 124.556 119.800 0.226 0.000 2.423 103 Q HA 0.388 4.728 4.340 -0.000 0.000 0.278 103 Q C -2.838 173.251 176.000 0.149 0.000 1.097 103 Q CA -2.386 53.506 55.803 0.148 0.000 0.809 103 Q CB 2.495 31.288 28.738 0.091 0.000 1.391 103 Q HN 0.351 nan 8.270 nan 0.000 0.428 104 P HA 0.005 nan 4.420 nan 0.000 0.279 104 P C 0.083 177.481 177.300 0.163 0.000 1.239 104 P CA -0.153 63.032 63.100 0.141 0.000 0.789 104 P CB 0.790 32.554 31.700 0.108 0.000 0.933 105 Y N 2.909 123.251 120.300 0.070 0.000 2.132 105 Y HA -0.247 4.303 4.550 -0.000 0.000 0.280 105 Y C 1.199 177.136 175.900 0.062 0.000 1.193 105 Y CA 2.496 60.638 58.100 0.070 0.000 1.157 105 Y CB 0.049 38.551 38.460 0.071 0.000 0.966 105 Y HN 0.571 nan 8.280 nan 0.000 0.511 106 S N -3.633 112.175 115.700 0.180 0.000 2.588 106 S HA 0.365 4.835 4.470 -0.000 0.000 0.269 106 S C -2.308 172.347 174.600 0.092 0.000 1.157 106 S CA -1.024 57.232 58.200 0.093 0.000 0.824 106 S CB 1.813 65.085 63.200 0.120 0.000 1.126 106 S HN -0.205 nan 8.310 nan 0.000 0.464 107 P HA -0.080 nan 4.420 nan 0.000 0.218 107 P C 0.590 177.924 177.300 0.057 0.000 1.146 107 P CA 1.386 64.516 63.100 0.050 0.000 0.813 107 P CB -0.055 31.666 31.700 0.034 0.000 0.778 108 E N -1.191 119.049 120.200 0.067 0.000 2.442 108 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 108 E C 0.525 177.171 176.600 0.075 0.000 1.030 108 E CA 0.359 56.798 56.400 0.064 0.000 0.869 108 E CB -0.138 29.599 29.700 0.063 0.000 0.857 108 E HN 0.404 nan 8.360 nan 0.000 0.505 109 Q N 0.690 120.551 119.800 0.102 0.000 2.851 109 Q HA 0.230 4.570 4.340 -0.000 0.000 0.331 109 Q C 0.116 176.180 176.000 0.108 0.000 0.979 109 Q CA -0.158 55.710 55.803 0.108 0.000 0.955 109 Q CB 0.849 29.678 28.738 0.152 0.000 1.298 109 Q HN 0.018 nan 8.270 nan 0.000 0.432 110 K N 0.842 121.291 120.400 0.081 0.000 2.362 110 K HA -0.093 4.226 4.320 -0.000 0.000 0.200 110 K C 1.246 177.891 176.600 0.074 0.000 1.046 110 K CA 0.839 57.170 56.287 0.074 0.000 0.952 110 K CB 0.185 32.717 32.500 0.053 0.000 0.753 110 K HN 0.441 nan 8.250 nan 0.000 0.466 111 N N 0.840 119.584 118.700 0.073 0.000 2.398 111 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 111 N C 0.128 175.676 175.510 0.063 0.000 1.122 111 N CA 0.310 53.404 53.050 0.073 0.000 0.866 111 N CB 0.192 38.720 38.487 0.068 0.000 0.970 111 N HN 0.112 nan 8.380 nan 0.000 0.462 112 I N 1.451 122.070 120.570 0.082 0.000 2.389 112 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 112 I C -0.537 175.670 176.117 0.151 0.000 0.999 112 I CA -0.743 60.611 61.300 0.089 0.000 1.129 112 I CB 1.693 39.713 38.000 0.034 0.000 1.288 112 I HN -0.183 nan 8.210 nan 0.000 0.444 113 L N 7.100 128.407 121.223 0.140 0.000 2.342 113 L HA 0.837 5.176 4.340 -0.000 0.000 0.271 113 L C -0.423 176.580 176.870 0.222 0.000 1.008 113 L CA -1.057 53.883 54.840 0.166 0.000 0.818 113 L CB 2.035 44.142 42.059 0.079 0.000 1.296 113 L HN 0.392 nan 8.230 nan 0.000 0.427 114 V N 0.193 120.258 119.914 0.250 0.000 3.159 114 V HA 0.883 5.003 4.120 -0.000 0.000 0.308 114 V C -1.065 175.174 176.094 0.241 0.000 1.190 114 V CA -0.740 61.706 62.300 0.242 0.000 1.037 114 V CB 2.223 34.167 31.823 0.202 0.000 1.060 114 V HN 0.550 nan 8.190 nan 0.000 0.437 115 V N 0.531 120.557 119.914 0.187 0.000 3.204 115 V HA 0.983 5.102 4.120 -0.000 0.000 0.298 115 V C 0.123 176.244 176.094 0.044 0.000 1.328 115 V CA 0.778 63.126 62.300 0.079 0.000 1.035 115 V CB 1.824 33.653 31.823 0.011 0.000 1.095 115 V HN 2.769 nan 8.190 nan 0.000 0.442 116 G N 4.191 112.986 108.800 -0.009 0.000 2.570 116 G HA2 0.051 4.011 3.960 -0.000 0.000 0.686 116 G HA3 0.051 4.011 3.960 -0.000 0.000 0.686 116 G C -2.991 171.919 174.900 0.018 0.000 1.257 116 G CA -0.295 44.812 45.100 0.012 0.000 0.846 116 G HN 0.912 nan 8.290 nan 0.000 0.627 117 P HA 0.515 nan 4.420 nan 0.000 0.271 117 P C 0.098 177.427 177.300 0.048 0.000 1.216 117 P CA 0.247 63.393 63.100 0.076 0.000 0.771 117 P CB 1.370 33.161 31.700 0.152 0.000 0.864 118 V N -0.235 119.723 119.914 0.073 0.000 3.078 118 V HA 0.599 4.719 4.120 -0.000 0.000 0.311 118 V C -2.996 173.223 176.094 0.208 0.000 1.138 118 V CA -3.288 59.084 62.300 0.120 0.000 1.007 118 V CB 1.516 33.349 31.823 0.016 0.000 1.045 118 V HN 0.218 nan 8.190 nan 0.000 0.432 119 P HA 0.230 nan 4.420 nan 0.000 0.267 119 P C 1.016 178.456 177.300 0.234 0.000 1.209 119 P CA 0.605 63.828 63.100 0.204 0.000 0.763 119 P CB 0.959 32.745 31.700 0.142 0.000 0.816 120 G N 3.724 112.658 108.800 0.223 0.000 2.470 120 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 120 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 120 G C 1.353 176.430 174.900 0.296 0.000 1.121 120 G CA 0.362 45.665 45.100 0.339 0.000 0.766 120 G HN 0.449 nan 8.290 nan 0.000 0.553 121 K N 0.426 120.933 120.400 0.179 0.000 2.209 121 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 121 K C 2.083 178.643 176.600 -0.067 0.000 1.048 121 K CA 1.254 57.568 56.287 0.045 0.000 0.940 121 K CB -0.034 32.487 32.500 0.035 0.000 0.729 121 K HN 0.299 nan 8.250 nan 0.000 0.451 122 K N -1.550 118.755 120.400 -0.159 0.000 2.399 122 K HA 0.048 4.368 4.320 -0.000 0.000 0.196 122 K C 0.195 176.454 176.600 -0.568 0.000 1.117 122 K CA 0.207 56.220 56.287 -0.458 0.000 0.965 122 K CB 0.533 32.552 32.500 -0.802 0.000 0.983 122 K HN 0.044 nan 8.250 nan 0.000 0.531 123 Y N 0.658 121.006 120.300 0.081 0.000 2.734 123 Y HA 0.286 4.836 4.550 -0.000 0.000 0.278 123 Y C 1.423 177.398 175.900 0.125 0.000 1.108 123 Y CA -0.595 57.557 58.100 0.087 0.000 1.211 123 Y CB 0.659 39.164 38.460 0.075 0.000 1.182 123 Y HN -0.095 nan 8.280 nan 0.000 0.547 124 S N 0.303 116.127 115.700 0.206 0.000 2.400 124 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 124 S C 0.787 175.493 174.600 0.177 0.000 1.025 124 S CA 1.224 59.552 58.200 0.215 0.000 0.993 124 S CB -0.046 63.211 63.200 0.095 0.000 0.808 124 S HN 0.647 nan 8.310 nan 0.000 0.478 125 E N -0.312 119.976 120.200 0.148 0.000 2.248 125 E HA 0.559 4.908 4.350 -0.000 0.000 0.267 125 E C -1.174 175.528 176.600 0.170 0.000 0.877 125 E CA -0.500 55.974 56.400 0.122 0.000 0.759 125 E CB 1.050 30.791 29.700 0.068 0.000 1.182 125 E HN 0.142 nan 8.360 nan 0.000 0.418 126 M N 2.658 122.347 119.600 0.149 0.000 2.572 126 M HA 0.435 4.915 4.480 -0.000 0.000 0.299 126 M C -1.300 175.069 176.300 0.116 0.000 1.205 126 M CA -1.160 54.253 55.300 0.188 0.000 0.876 126 M CB 2.500 35.241 32.600 0.236 0.000 1.728 126 M HN 0.269 nan 8.290 nan 0.000 0.458 127 V N 2.424 122.421 119.914 0.138 0.000 2.459 127 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 127 V C -0.712 175.418 176.094 0.061 0.000 1.029 127 V CA -0.738 61.603 62.300 0.067 0.000 0.874 127 V CB 1.957 33.817 31.823 0.061 0.000 0.985 127 V HN 0.622 nan 8.190 nan 0.000 0.438 128 V N 7.036 126.891 119.914 -0.099 0.000 2.378 128 V HA 0.396 4.516 4.120 -0.000 0.000 0.288 128 V C -2.335 173.602 176.094 -0.263 0.000 1.016 128 V CA -1.760 60.348 62.300 -0.321 0.000 0.840 128 V CB 2.112 33.618 31.823 -0.529 0.000 0.994 128 V HN 0.753 nan 8.190 nan 0.000 0.431 129 P HA 0.422 nan 4.420 nan 0.000 0.284 129 P C -0.749 176.368 177.300 -0.305 0.000 1.343 129 P CA 0.056 63.034 63.100 -0.204 0.000 0.826 129 P CB 0.897 32.543 31.700 -0.089 0.000 0.956 130 I N 3.905 124.158 120.570 -0.527 0.000 2.562 130 I HA 0.387 4.557 4.170 -0.000 0.000 0.301 130 I C 0.053 175.816 176.117 -0.590 0.000 1.003 130 I CA -1.314 59.618 61.300 -0.613 0.000 1.127 130 I CB 2.119 39.591 38.000 -0.880 0.000 1.304 130 I HN 0.149 nan 8.210 nan 0.000 0.446 131 L N 5.011 126.050 121.223 -0.306 0.000 2.298 131 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 131 L C 0.243 177.010 176.870 -0.172 0.000 1.013 131 L CA -0.044 54.692 54.840 -0.172 0.000 0.824 131 L CB 1.277 43.265 42.059 -0.119 0.000 1.221 131 L HN 0.729 nan 8.230 nan 0.000 0.418 132 S N 6.348 121.999 115.700 -0.082 0.000 2.585 132 S HA 0.596 5.066 4.470 -0.000 0.000 0.273 132 S C -2.406 171.918 174.600 -0.461 0.000 1.339 132 S CA -0.831 57.114 58.200 -0.425 0.000 1.028 132 S CB 0.478 63.604 63.200 -0.124 0.000 0.906 132 S HN 0.644 nan 8.310 nan 0.000 0.528 133 P HA 0.372 nan 4.420 nan 0.000 0.281 133 P C -1.245 175.923 177.300 -0.219 0.000 1.281 133 P CA -0.357 62.525 63.100 -0.364 0.000 0.811 133 P CB 0.582 32.059 31.700 -0.372 0.000 1.154 134 D N -0.149 120.167 120.400 -0.140 0.000 2.454 134 D HA 0.286 4.926 4.640 -0.000 0.000 0.247 134 D C -1.885 174.352 176.300 -0.105 0.000 1.129 134 D CA -2.481 51.469 54.000 -0.083 0.000 0.877 134 D CB 0.919 41.696 40.800 -0.038 0.000 1.082 134 D HN -0.024 nan 8.370 nan 0.000 0.537 135 P HA -0.116 nan 4.420 nan 0.000 0.219 135 P C 1.082 178.326 177.300 -0.093 0.000 1.146 135 P CA 1.060 64.014 63.100 -0.244 0.000 0.808 135 P CB 0.327 31.619 31.700 -0.679 0.000 0.779 136 A N 0.171 122.984 122.820 -0.013 0.000 1.917 136 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 136 A C 1.781 179.370 177.584 0.008 0.000 1.182 136 A CA 1.879 53.936 52.037 0.034 0.000 0.633 136 A CB -0.825 18.212 19.000 0.061 0.000 0.819 136 A HN 0.260 nan 8.150 nan 0.000 0.448 137 K N -1.495 118.899 120.400 -0.010 0.000 2.413 137 K HA 0.158 4.477 4.320 -0.000 0.000 0.204 137 K C -0.230 176.357 176.600 -0.022 0.000 1.041 137 K CA -0.101 56.180 56.287 -0.011 0.000 1.082 137 K CB 0.447 32.941 32.500 -0.010 0.000 0.871 137 K HN 0.269 nan 8.250 nan 0.000 0.535 138 N N 1.510 120.188 118.700 -0.037 0.000 2.640 138 N HA 0.126 4.866 4.740 -0.000 0.000 0.262 138 N C -0.408 175.076 175.510 -0.043 0.000 1.174 138 N CA -0.160 52.866 53.050 -0.040 0.000 0.791 138 N CB 1.001 39.454 38.487 -0.056 0.000 1.279 138 N HN -0.127 nan 8.380 nan 0.000 0.535 139 K N 0.683 121.070 120.400 -0.023 0.000 2.515 139 K HA 0.122 4.442 4.320 -0.000 0.000 0.196 139 K C 1.057 177.655 176.600 -0.004 0.000 1.038 139 K CA 0.529 56.807 56.287 -0.015 0.000 0.967 139 K CB 0.278 32.778 32.500 -0.001 0.000 0.780 139 K HN 0.412 nan 8.250 nan 0.000 0.483 140 N N 0.997 119.694 118.700 -0.005 0.000 2.512 140 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 140 N C 0.255 175.777 175.510 0.020 0.000 1.073 140 N CA 0.851 53.906 53.050 0.009 0.000 0.911 140 N CB 0.230 38.720 38.487 0.005 0.000 0.964 140 N HN 0.110 nan 8.380 nan 0.000 0.447 141 V N -2.159 117.757 119.914 0.002 0.000 2.925 141 V HA 0.735 4.855 4.120 -0.000 0.000 0.311 141 V C -0.162 175.931 176.094 -0.002 0.000 1.104 141 V CA -0.930 61.391 62.300 0.035 0.000 0.954 141 V CB 1.993 33.792 31.823 -0.040 0.000 1.022 141 V HN 0.101 nan 8.190 nan 0.000 0.427 142 S N 2.507 118.264 115.700 0.095 0.000 2.810 142 S HA 0.714 5.184 4.470 -0.000 0.000 0.315 142 S C -0.918 173.633 174.600 -0.082 0.000 1.138 142 S CA -0.851 57.295 58.200 -0.091 0.000 0.889 142 S CB 1.315 64.515 63.200 -0.000 0.000 1.236 142 S HN 0.757 nan 8.310 nan 0.000 0.548 143 Y N 1.149 121.516 120.300 0.112 0.000 2.613 143 Y HA 0.572 5.122 4.550 -0.000 0.000 0.354 143 Y C 0.017 175.917 175.900 -0.000 0.000 1.063 143 Y CA -0.197 57.953 58.100 0.085 0.000 1.384 143 Y CB -0.492 37.994 38.460 0.044 0.000 1.199 143 Y HN 0.318 nan 8.280 nan 0.000 0.517 144 L N 1.679 122.922 121.223 0.034 0.000 2.397 144 L HA 0.492 4.832 4.340 -0.000 0.000 0.251 144 L C -0.630 176.042 176.870 -0.330 0.000 1.064 144 L CA -1.469 53.210 54.840 -0.268 0.000 0.859 144 L CB 2.058 43.736 42.059 -0.636 0.000 1.468 144 L HN 0.194 nan 8.230 nan 0.000 0.411 145 K N 0.764 120.962 120.400 -0.338 0.000 2.285 145 K HA 0.396 4.716 4.320 -0.000 0.000 0.286 145 K C -1.757 174.633 176.600 -0.351 0.000 1.072 145 K CA -0.197 55.959 56.287 -0.218 0.000 0.913 145 K CB 0.408 32.821 32.500 -0.144 0.000 1.067 145 K HN 0.311 nan 8.250 nan 0.000 0.479 146 Y N 4.754 124.997 120.300 -0.094 0.000 2.446 146 Y HA 0.347 4.897 4.550 -0.000 0.000 0.338 146 Y C -1.976 173.787 175.900 -0.229 0.000 1.055 146 Y CA -2.362 55.643 58.100 -0.159 0.000 1.101 146 Y CB 1.559 39.883 38.460 -0.226 0.000 1.221 146 Y HN 0.563 nan 8.280 nan 0.000 0.460 147 P HA 0.437 nan 4.420 nan 0.000 0.284 147 P C -0.952 176.041 177.300 -0.512 0.000 1.258 147 P CA -0.224 62.690 63.100 -0.311 0.000 0.824 147 P CB 1.927 33.432 31.700 -0.325 0.000 1.038 148 I N 2.669 122.901 120.570 -0.564 0.000 2.478 148 I HA 0.312 4.481 4.170 -0.000 0.000 0.287 148 I C -0.585 175.268 176.117 -0.440 0.000 1.042 148 I CA -0.877 60.147 61.300 -0.460 0.000 1.067 148 I CB 1.404 39.268 38.000 -0.226 0.000 1.233 148 I HN 0.252 nan 8.210 nan 0.000 0.431 149 Y N 5.912 126.232 120.300 0.035 0.000 2.420 149 Y HA 0.623 5.173 4.550 -0.000 0.000 0.334 149 Y C -0.488 175.509 175.900 0.162 0.000 1.094 149 Y CA -1.034 57.109 58.100 0.071 0.000 1.126 149 Y CB 1.514 39.993 38.460 0.031 0.000 1.217 149 Y HN 0.390 nan 8.280 nan 0.000 0.462 150 F N 0.770 120.803 119.950 0.138 0.000 2.591 150 F HA 0.837 5.364 4.527 -0.000 0.000 0.309 150 F C -0.644 175.195 175.800 0.064 0.000 1.098 150 F CA -1.019 57.029 58.000 0.080 0.000 0.937 150 F CB 2.094 41.116 39.000 0.035 0.000 1.250 150 F HN 0.551 nan 8.300 nan 0.000 0.447 151 G N 2.194 110.561 108.800 -0.721 0.000 2.666 151 G HA2 0.580 4.539 3.960 -0.000 0.000 0.303 151 G HA3 0.580 4.539 3.960 -0.000 0.000 0.303 151 G C -1.306 173.080 174.900 -0.857 0.000 1.412 151 G CA -0.694 44.087 45.100 -0.532 0.000 0.979 151 G HN 1.060 nan 8.290 nan 0.000 0.507 152 G N 0.189 108.534 108.800 -0.759 0.000 2.617 152 G HA2 0.529 4.489 3.960 -0.000 0.000 0.306 152 G HA3 0.529 4.489 3.960 -0.000 0.000 0.306 152 G C -1.305 173.591 174.900 -0.008 0.000 1.360 152 G CA -0.733 44.133 45.100 -0.391 0.000 0.983 152 G HN 0.725 nan 8.290 nan 0.000 0.496 153 N N -0.149 118.571 118.700 0.033 0.000 2.262 153 N HA 0.685 5.425 4.740 -0.000 0.000 0.295 153 N C -0.394 175.059 175.510 -0.096 0.000 1.161 153 N CA -0.894 52.139 53.050 -0.028 0.000 0.767 153 N CB 1.755 40.072 38.487 -0.283 0.000 1.499 153 N HN 0.633 nan 8.380 nan 0.000 0.476 154 R N 2.018 122.437 120.500 -0.134 0.000 2.604 154 R HA 0.754 5.094 4.340 -0.000 0.000 0.281 154 R C -0.667 175.523 176.300 -0.182 0.000 1.020 154 R CA -0.552 55.422 56.100 -0.209 0.000 0.899 154 R CB 0.856 30.924 30.300 -0.387 0.000 1.205 154 R HN 0.783 nan 8.270 nan 0.000 0.450 155 G N 2.387 111.094 108.800 -0.156 0.000 2.719 155 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 155 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 155 G C -0.968 173.936 174.900 0.008 0.000 1.201 155 G CA -0.915 44.139 45.100 -0.077 0.000 0.768 155 G HN 0.713 nan 8.290 nan 0.000 0.629 156 R N 0.559 121.059 120.500 -0.002 0.000 2.570 156 R HA 0.431 4.771 4.340 -0.000 0.000 0.277 156 R C 1.430 177.687 176.300 -0.071 0.000 1.039 156 R CA 0.471 56.550 56.100 -0.034 0.000 1.065 156 R CB 0.462 30.736 30.300 -0.044 0.000 0.964 156 R HN 0.966 nan 8.270 nan 0.000 0.428 157 G N 1.085 109.705 108.800 -0.300 0.000 2.651 157 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.260 157 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.260 157 G C 0.111 174.766 174.900 -0.409 0.000 1.216 157 G CA -0.396 44.308 45.100 -0.660 0.000 0.913 157 G HN 0.513 nan 8.290 nan 0.000 0.535 158 Q N -1.736 117.843 119.800 -0.369 0.000 2.391 158 Q HA 0.209 4.549 4.340 -0.000 0.000 0.211 158 Q C 0.709 176.556 176.000 -0.254 0.000 0.908 158 Q CA 0.426 56.085 55.803 -0.240 0.000 0.920 158 Q CB 0.693 29.333 28.738 -0.164 0.000 1.056 158 Q HN 0.537 nan 8.270 nan 0.000 0.523 159 V N -3.077 116.638 119.914 -0.332 0.000 3.012 159 V HA 0.522 4.642 4.120 -0.000 0.000 0.307 159 V C -0.985 174.908 176.094 -0.335 0.000 1.166 159 V CA -1.495 60.654 62.300 -0.253 0.000 0.974 159 V CB 1.029 32.778 31.823 -0.123 0.000 1.040 159 V HN -0.002 nan 8.190 nan 0.000 0.428 160 Y N 2.205 122.456 120.300 -0.083 0.000 2.340 160 Y HA 0.451 5.001 4.550 -0.000 0.000 0.327 160 Y C -1.304 174.473 175.900 -0.206 0.000 1.321 160 Y CA -1.423 56.592 58.100 -0.142 0.000 1.433 160 Y CB 0.494 38.883 38.460 -0.118 0.000 1.373 160 Y HN 0.402 nan 8.280 nan 0.000 0.538 161 P HA -0.203 nan 4.420 nan 0.000 0.217 161 P C 0.536 177.779 177.300 -0.096 0.000 1.151 161 P CA 2.098 65.078 63.100 -0.200 0.000 0.849 161 P CB 0.056 31.542 31.700 -0.356 0.000 0.787 162 D N -2.282 118.082 120.400 -0.060 0.000 2.336 162 D HA 0.083 4.723 4.640 -0.000 0.000 0.229 162 D C 1.386 177.678 176.300 -0.013 0.000 1.061 162 D CA 0.611 54.587 54.000 -0.041 0.000 0.875 162 D CB -0.868 39.904 40.800 -0.047 0.000 0.904 162 D HN 0.248 nan 8.370 nan 0.000 0.525 163 G N 0.079 108.882 108.800 0.004 0.000 2.195 163 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.246 163 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.246 163 G C 0.212 175.131 174.900 0.032 0.000 0.984 163 G CA 0.037 45.140 45.100 0.005 0.000 0.633 163 G HN 0.453 nan 8.290 nan 0.000 0.525 164 K N 1.431 121.878 120.400 0.079 0.000 2.368 164 K HA 0.320 4.640 4.320 -0.000 0.000 0.282 164 K C 0.716 177.437 176.600 0.202 0.000 1.035 164 K CA -0.071 56.285 56.287 0.115 0.000 0.973 164 K CB 0.615 33.169 32.500 0.089 0.000 0.957 164 K HN 0.261 nan 8.250 nan 0.000 0.474 165 K N 1.322 121.793 120.400 0.119 0.000 2.319 165 K HA 0.023 4.343 4.320 -0.000 0.000 0.265 165 K C 0.506 177.253 176.600 0.245 0.000 1.000 165 K CA -0.139 56.194 56.287 0.078 0.000 0.943 165 K CB 0.743 33.200 32.500 -0.072 0.000 0.950 165 K HN 0.677 nan 8.250 nan 0.000 0.485 166 S N 0.479 116.272 115.700 0.155 0.000 2.730 166 S HA 0.094 4.563 4.470 -0.000 0.000 0.284 166 S C 0.795 175.549 174.600 0.257 0.000 1.153 166 S CA -0.754 57.602 58.200 0.260 0.000 0.995 166 S CB 0.828 64.012 63.200 -0.027 0.000 1.058 166 S HN 0.761 nan 8.310 nan 0.000 0.552 167 N N 0.039 118.888 118.700 0.248 0.000 2.449 167 N HA -0.047 4.692 4.740 -0.000 0.000 0.191 167 N C -0.127 175.509 175.510 0.211 0.000 1.161 167 N CA 0.153 53.361 53.050 0.262 0.000 0.863 167 N CB -0.818 37.752 38.487 0.139 0.000 0.980 167 N HN 0.599 nan 8.380 nan 0.000 0.458 168 N N 0.041 118.819 118.700 0.130 0.000 3.170 168 N HA 0.158 4.898 4.740 -0.000 0.000 0.305 168 N C -1.359 174.179 175.510 0.046 0.000 1.499 168 N CA -0.149 52.947 53.050 0.076 0.000 1.110 168 N CB 0.100 38.602 38.487 0.026 0.000 1.390 168 N HN 0.207 nan 8.380 nan 0.000 0.508 169 T N -0.847 113.759 114.554 0.087 0.000 2.677 169 T HA 0.383 4.733 4.350 -0.000 0.000 0.305 169 T C -1.100 173.615 174.700 0.024 0.000 1.569 169 T CA -0.660 61.443 62.100 0.005 0.000 0.984 169 T CB 0.224 69.037 68.868 -0.093 0.000 1.629 169 T HN 0.045 nan 8.240 nan 0.000 0.494 170 I N 2.151 122.690 120.570 -0.053 0.000 2.575 170 I HA 0.317 4.487 4.170 -0.000 0.000 0.285 170 I C -0.810 175.191 176.117 -0.194 0.000 1.085 170 I CA -0.297 60.989 61.300 -0.023 0.000 1.403 170 I CB 0.428 38.412 38.000 -0.027 0.000 1.409 170 I HN 0.508 nan 8.210 nan 0.000 0.557 171 Y N 4.073 124.386 120.300 0.023 0.000 2.335 171 Y HA 0.363 4.913 4.550 -0.000 0.000 0.338 171 Y C -0.232 175.678 175.900 0.016 0.000 0.977 171 Y CA -0.577 57.538 58.100 0.026 0.000 1.114 171 Y CB 1.314 39.799 38.460 0.041 0.000 1.182 171 Y HN 0.536 nan 8.280 nan 0.000 0.463 172 N N 1.056 119.790 118.700 0.056 0.000 2.319 172 N HA 0.659 5.399 4.740 -0.000 0.000 0.305 172 N C -1.015 174.527 175.510 0.055 0.000 1.103 172 N CA -1.011 52.064 53.050 0.041 0.000 0.815 172 N CB 1.404 39.890 38.487 -0.002 0.000 1.288 172 N HN 0.683 nan 8.380 nan 0.000 0.493 173 A N 0.544 123.388 122.820 0.040 0.000 2.561 173 A HA 0.061 4.381 4.320 -0.000 0.000 0.251 173 A C 1.307 178.909 177.584 0.029 0.000 1.062 173 A CA 0.078 52.135 52.037 0.035 0.000 0.761 173 A CB -0.337 18.675 19.000 0.020 0.000 0.986 173 A HN 0.842 nan 8.150 nan 0.000 0.510 174 S N 1.860 117.581 115.700 0.036 0.000 2.474 174 S HA 0.345 4.815 4.470 -0.000 0.000 0.235 174 S C 0.688 175.299 174.600 0.018 0.000 0.997 174 S CA 0.781 58.998 58.200 0.028 0.000 0.949 174 S CB -0.349 62.873 63.200 0.035 0.000 0.766 174 S HN 2.125 nan 8.310 nan 0.000 0.517 175 A N -0.044 122.786 122.820 0.017 0.000 2.605 175 A HA 0.777 5.097 4.320 -0.000 0.000 0.294 175 A C -0.444 177.145 177.584 0.009 0.000 1.062 175 A CA -0.497 51.547 52.037 0.011 0.000 0.682 175 A CB 0.480 19.486 19.000 0.011 0.000 1.278 175 A HN 0.901 nan 8.150 nan 0.000 0.410 176 A N 0.052 122.876 122.820 0.006 0.000 2.407 176 A HA 0.813 5.133 4.320 -0.000 0.000 0.248 176 A C 0.872 178.459 177.584 0.004 0.000 1.082 176 A CA 0.861 52.901 52.037 0.005 0.000 0.785 176 A CB 0.122 19.124 19.000 0.003 0.000 1.020 176 A HN 2.804 nan 8.150 nan 0.000 0.489 177 G N 0.364 109.166 108.800 0.003 0.000 2.351 177 G HA2 0.384 4.344 3.960 -0.000 0.000 0.279 177 G HA3 0.384 4.344 3.960 -0.000 0.000 0.279 177 G C -1.130 173.771 174.900 0.001 0.000 1.297 177 G CA -0.283 44.818 45.100 0.002 0.000 0.886 177 G HN 0.847 nan 8.290 nan 0.000 0.493 178 K N -0.111 120.289 120.400 0.000 0.000 2.259 178 K HA 0.683 5.003 4.320 -0.000 0.000 0.252 178 K C -0.331 176.267 176.600 -0.003 0.000 0.936 178 K CA -0.903 55.383 56.287 -0.002 0.000 0.810 178 K CB 1.437 33.936 32.500 -0.002 0.000 1.143 178 K HN 0.397 nan 8.250 nan 0.000 0.427 179 I N 5.054 125.620 120.570 -0.007 0.000 2.421 179 I HA -0.014 4.155 4.170 -0.000 0.000 0.291 179 I C 1.034 177.147 176.117 -0.007 0.000 1.089 179 I CA -0.336 60.958 61.300 -0.009 0.000 1.354 179 I CB 1.100 39.089 38.000 -0.019 0.000 1.413 179 I HN 0.483 nan 8.210 nan 0.000 0.513 180 V N 5.454 125.366 119.914 -0.003 0.000 3.052 180 V HA 0.274 4.394 4.120 -0.000 0.000 0.254 180 V C 0.813 176.907 176.094 0.000 0.000 1.100 180 V CA 0.589 62.889 62.300 -0.001 0.000 1.112 180 V CB -0.566 31.258 31.823 0.002 0.000 0.738 180 V HN 0.850 nan 8.190 nan 0.000 0.469 181 A N -0.289 122.531 122.820 0.001 0.000 2.594 181 A HA 0.746 5.065 4.320 -0.000 0.000 0.296 181 A C -1.467 176.121 177.584 0.007 0.000 1.056 181 A CA -0.390 51.650 52.037 0.005 0.000 0.693 181 A CB 1.181 20.189 19.000 0.012 0.000 1.278 181 A HN 0.109 nan 8.150 nan 0.000 0.408 182 I N 2.109 122.684 120.570 0.009 0.000 2.439 182 I HA 0.450 4.620 4.170 -0.000 0.000 0.283 182 I C -0.169 175.997 176.117 0.082 0.000 1.023 182 I CA -0.118 61.193 61.300 0.019 0.000 1.100 182 I CB 2.273 40.237 38.000 -0.059 0.000 1.238 182 I HN 0.689 nan 8.210 nan 0.000 0.445 183 T N 4.204 118.832 114.554 0.123 0.000 2.950 183 T HA 0.655 5.005 4.350 -0.000 0.000 0.288 183 T C -0.055 174.762 174.700 0.194 0.000 1.035 183 T CA -0.616 61.561 62.100 0.127 0.000 1.028 183 T CB 1.863 70.773 68.868 0.070 0.000 1.109 183 T HN 0.567 nan 8.240 nan 0.000 0.514 184 A N 1.342 124.223 122.820 0.100 0.000 2.328 184 A HA 0.485 4.805 4.320 -0.000 0.000 0.284 184 A C 1.233 178.779 177.584 -0.064 0.000 1.160 184 A CA -0.491 51.530 52.037 -0.027 0.000 0.818 184 A CB -0.002 18.956 19.000 -0.070 0.000 1.087 184 A HN 0.833 nan 8.150 nan 0.000 0.504 185 L N 2.911 124.053 121.223 -0.136 0.000 2.046 185 L HA 0.005 4.344 4.340 -0.000 0.000 0.208 185 L C 1.079 177.896 176.870 -0.088 0.000 1.077 185 L CA 2.568 57.351 54.840 -0.094 0.000 0.747 185 L CB -0.142 41.844 42.059 -0.122 0.000 0.896 185 L HN 0.681 nan 8.230 nan 0.000 0.432 186 S N -1.770 113.856 115.700 -0.123 0.000 2.538 186 S HA 0.288 4.758 4.470 -0.000 0.000 0.288 186 S C 0.677 175.222 174.600 -0.091 0.000 1.108 186 S CA -0.709 57.437 58.200 -0.091 0.000 0.971 186 S CB 1.138 64.284 63.200 -0.089 0.000 1.041 186 S HN 0.337 nan 8.310 nan 0.000 0.483 187 E N 2.840 123.005 120.200 -0.059 0.000 2.012 187 E HA -0.079 4.271 4.350 -0.000 0.000 0.197 187 E C 0.549 177.117 176.600 -0.054 0.000 1.007 187 E CA 1.128 57.499 56.400 -0.048 0.000 0.816 187 E CB 0.015 29.697 29.700 -0.030 0.000 0.762 187 E HN 0.571 nan 8.360 nan 0.000 0.451 188 K N 0.078 120.449 120.400 -0.047 0.000 2.577 188 K HA 0.110 4.430 4.320 -0.000 0.000 0.210 188 K C 0.473 177.043 176.600 -0.050 0.000 1.048 188 K CA 0.058 56.320 56.287 -0.042 0.000 1.188 188 K CB 0.626 33.108 32.500 -0.029 0.000 0.910 188 K HN -0.119 nan 8.250 nan 0.000 0.483 189 K N -0.336 120.020 120.400 -0.072 0.000 2.608 189 K HA 0.118 4.438 4.320 -0.000 0.000 0.209 189 K C 0.323 176.854 176.600 -0.116 0.000 1.369 189 K CA 0.397 56.639 56.287 -0.076 0.000 1.029 189 K CB 1.626 34.090 32.500 -0.060 0.000 1.139 189 K HN 0.379 nan 8.250 nan 0.000 0.623 190 G N 0.732 109.432 108.800 -0.167 0.000 2.725 190 G HA2 0.175 4.134 3.960 -0.000 0.000 0.220 190 G HA3 0.175 4.134 3.960 -0.000 0.000 0.220 190 G C 0.119 174.795 174.900 -0.374 0.000 1.357 190 G CA -0.112 44.818 45.100 -0.283 0.000 0.866 190 G HN 0.732 nan 8.290 nan 0.000 0.548 191 G N -2.683 105.754 108.800 -0.605 0.000 2.712 191 G HA2 0.495 4.454 3.960 -0.000 0.000 0.683 191 G HA3 0.495 4.454 3.960 -0.000 0.000 0.683 191 G C -0.536 173.853 174.900 -0.851 0.000 1.320 191 G CA 0.224 44.991 45.100 -0.556 0.000 0.847 191 G HN 1.904 nan 8.290 nan 0.000 0.553 192 F N -0.536 119.370 119.950 -0.073 0.000 2.664 192 F HA 0.717 5.244 4.527 -0.000 0.000 0.317 192 F C 0.145 175.915 175.800 -0.050 0.000 1.108 192 F CA -0.835 57.134 58.000 -0.052 0.000 0.957 192 F CB 2.266 41.240 39.000 -0.044 0.000 1.365 192 F HN 0.503 nan 8.300 nan 0.000 0.475 193 E N 1.111 121.436 120.200 0.209 0.000 2.255 193 E HA 0.515 4.865 4.350 -0.000 0.000 0.256 193 E C -1.619 175.037 176.600 0.093 0.000 0.887 193 E CA -0.583 55.879 56.400 0.104 0.000 0.782 193 E CB 2.547 32.286 29.700 0.065 0.000 1.214 193 E HN 0.241 nan 8.360 nan 0.000 0.417 194 V N 2.857 122.809 119.914 0.063 0.000 2.347 194 V HA 0.219 4.339 4.120 -0.000 0.000 0.280 194 V C -0.144 175.964 176.094 0.024 0.000 1.021 194 V CA -0.533 61.783 62.300 0.028 0.000 0.847 194 V CB 1.526 33.353 31.823 0.006 0.000 0.990 194 V HN 0.593 nan 8.190 nan 0.000 0.444 195 S N 6.517 122.227 115.700 0.017 0.000 2.452 195 S HA 0.627 5.097 4.470 -0.000 0.000 0.284 195 S C -0.258 174.347 174.600 0.009 0.000 1.171 195 S CA -0.276 57.934 58.200 0.015 0.000 1.064 195 S CB 0.560 63.768 63.200 0.014 0.000 0.967 195 S HN 0.532 nan 8.310 nan 0.000 0.484 196 I N 2.576 123.152 120.570 0.011 0.000 2.382 196 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 196 I C 0.198 176.320 176.117 0.007 0.000 1.002 196 I CA -0.331 60.973 61.300 0.008 0.000 1.135 196 I CB 1.578 39.585 38.000 0.010 0.000 1.288 196 I HN 0.579 nan 8.210 nan 0.000 0.448 197 E N 7.787 127.990 120.200 0.005 0.000 2.001 197 E HA 0.212 4.561 4.350 -0.000 0.000 0.279 197 E C -0.387 176.215 176.600 0.004 0.000 1.045 197 E CA -0.528 55.875 56.400 0.004 0.000 0.833 197 E CB 0.654 30.355 29.700 0.003 0.000 1.077 197 E HN 0.430 nan 8.360 nan 0.000 0.397 198 K N 1.942 122.345 120.400 0.005 0.000 2.229 198 K HA 0.031 4.351 4.320 -0.000 0.000 0.250 198 K C 1.184 177.786 176.600 0.003 0.000 1.016 198 K CA 0.350 56.639 56.287 0.004 0.000 0.866 198 K CB 0.342 32.844 32.500 0.005 0.000 1.028 198 K HN 0.606 nan 8.250 nan 0.000 0.514 199 A N 1.595 124.417 122.820 0.003 0.000 1.933 199 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 199 A C 1.422 179.007 177.584 0.002 0.000 1.175 199 A CA 2.079 54.118 52.037 0.002 0.000 0.628 199 A CB -0.848 18.153 19.000 0.002 0.000 0.814 199 A HN 0.861 nan 8.150 nan 0.000 0.444 200 N N -1.125 117.576 118.700 0.002 0.000 2.501 200 N HA 0.285 5.025 4.740 -0.000 0.000 0.195 200 N C 1.032 176.543 175.510 0.002 0.000 1.213 200 N CA 1.258 54.309 53.050 0.002 0.000 0.864 200 N CB -0.222 38.267 38.487 0.002 0.000 0.999 200 N HN 0.682 nan 8.380 nan 0.000 0.454 201 G N -0.669 108.133 108.800 0.003 0.000 2.347 201 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.247 201 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.247 201 G C 0.068 174.970 174.900 0.003 0.000 1.037 201 G CA 0.398 45.499 45.100 0.003 0.000 0.622 201 G HN 0.531 nan 8.290 nan 0.000 0.521 202 E N -0.385 119.817 120.200 0.004 0.000 2.470 202 E HA 0.409 4.759 4.350 -0.000 0.000 0.258 202 E C -0.105 176.499 176.600 0.006 0.000 1.295 202 E CA 0.480 56.883 56.400 0.005 0.000 1.032 202 E CB 0.834 30.537 29.700 0.005 0.000 0.980 202 E HN 0.287 nan 8.360 nan 0.000 0.500 203 V N 1.292 121.210 119.914 0.007 0.000 2.569 203 V HA 0.262 4.382 4.120 -0.000 0.000 0.301 203 V C -0.515 175.586 176.094 0.010 0.000 1.044 203 V CA -0.802 61.503 62.300 0.008 0.000 0.874 203 V CB 1.571 33.399 31.823 0.008 0.000 1.002 203 V HN 0.487 nan 8.190 nan 0.000 0.424 204 V N 3.048 122.969 119.914 0.012 0.000 2.581 204 V HA 0.836 4.956 4.120 -0.000 0.000 0.303 204 V C -0.461 175.645 176.094 0.020 0.000 1.041 204 V CA -0.780 61.530 62.300 0.016 0.000 0.907 204 V CB 1.855 33.688 31.823 0.017 0.000 0.994 204 V HN 0.484 nan 8.190 nan 0.000 0.442 205 V N 2.820 122.747 119.914 0.023 0.000 2.357 205 V HA 0.452 4.572 4.120 -0.000 0.000 0.284 205 V C -0.758 175.358 176.094 0.036 0.000 1.018 205 V CA -0.218 62.099 62.300 0.028 0.000 0.841 205 V CB 1.180 33.018 31.823 0.025 0.000 0.991 205 V HN 0.955 nan 8.190 nan 0.000 0.437 206 D N 4.061 124.487 120.400 0.044 0.000 2.317 206 D HA 0.346 4.986 4.640 -0.000 0.000 0.234 206 D C 0.013 176.349 176.300 0.060 0.000 1.112 206 D CA -0.203 53.833 54.000 0.061 0.000 0.840 206 D CB 1.298 42.139 40.800 0.069 0.000 1.078 206 D HN 0.405 nan 8.370 nan 0.000 0.486 207 K N 2.587 123.021 120.400 0.055 0.000 2.258 207 K HA 0.381 4.700 4.320 -0.000 0.000 0.284 207 K C -0.225 176.354 176.600 -0.035 0.000 1.051 207 K CA -0.534 55.767 56.287 0.024 0.000 0.923 207 K CB 1.400 33.910 32.500 0.016 0.000 1.046 207 K HN 0.317 nan 8.250 nan 0.000 0.474 208 I N 5.516 126.040 120.570 -0.078 0.000 2.389 208 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 208 I C -2.295 173.658 176.117 -0.273 0.000 0.999 208 I CA -2.970 58.160 61.300 -0.283 0.000 1.129 208 I CB 1.197 39.159 38.000 -0.064 0.000 1.288 208 I HN 0.292 nan 8.210 nan 0.000 0.444 209 P HA 0.182 nan 4.420 nan 0.000 0.272 209 P C -0.297 176.896 177.300 -0.178 0.000 1.240 209 P CA -0.297 62.666 63.100 -0.228 0.000 0.791 209 P CB 0.724 32.324 31.700 -0.166 0.000 0.978 210 A N 1.099 123.839 122.820 -0.133 0.000 2.407 210 A HA 0.554 4.874 4.320 -0.000 0.000 0.248 210 A C 1.208 178.767 177.584 -0.041 0.000 1.082 210 A CA 0.897 52.866 52.037 -0.113 0.000 0.785 210 A CB -0.884 18.049 19.000 -0.112 0.000 1.020 210 A HN 0.762 nan 8.150 nan 0.000 0.489 211 G N 1.031 109.829 108.800 -0.004 0.000 3.145 211 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.195 211 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.195 211 G C -2.502 172.436 174.900 0.063 0.000 2.278 211 G CA 0.057 45.178 45.100 0.035 0.000 1.441 211 G HN 0.872 nan 8.290 nan 0.000 0.452 212 P HA 0.392 nan 4.420 nan 0.000 0.275 212 P C -1.270 176.105 177.300 0.125 0.000 1.228 212 P CA 0.098 63.267 63.100 0.115 0.000 0.786 212 P CB 1.062 32.866 31.700 0.173 0.000 0.927 213 D N 1.743 122.209 120.400 0.109 0.000 2.308 213 D HA 0.191 4.830 4.640 -0.000 0.000 0.251 213 D C 0.251 176.598 176.300 0.077 0.000 1.127 213 D CA -0.135 53.929 54.000 0.106 0.000 0.876 213 D CB 0.873 41.716 40.800 0.072 0.000 1.176 213 D HN 0.282 nan 8.370 nan 0.000 0.446 214 L N 3.200 124.452 121.223 0.048 0.000 2.380 214 L HA 0.172 4.512 4.340 -0.000 0.000 0.273 214 L C 1.283 178.091 176.870 -0.103 0.000 1.138 214 L CA -0.102 54.666 54.840 -0.121 0.000 0.832 214 L CB 0.570 42.298 42.059 -0.551 0.000 1.124 214 L HN 0.478 nan 8.230 nan 0.000 0.454 215 I N 2.775 123.296 120.570 -0.081 0.000 4.154 215 I HA 0.162 4.332 4.170 -0.000 0.000 0.334 215 I C 0.206 176.281 176.117 -0.069 0.000 1.371 215 I CA -0.332 60.934 61.300 -0.057 0.000 1.110 215 I CB 0.540 38.528 38.000 -0.019 0.000 1.085 215 I HN 0.306 nan 8.210 nan 0.000 0.398 216 V N -0.207 119.647 119.914 -0.100 0.000 3.096 216 V HA 0.651 4.771 4.120 -0.000 0.000 0.319 216 V C -0.357 175.670 176.094 -0.111 0.000 1.082 216 V CA -0.660 61.589 62.300 -0.085 0.000 1.022 216 V CB 1.555 33.337 31.823 -0.068 0.000 1.103 216 V HN 0.221 nan 8.190 nan 0.000 0.455 217 K N 0.039 120.392 120.400 -0.079 0.000 2.512 217 K HA 0.455 4.775 4.320 -0.000 0.000 0.263 217 K C -0.986 175.583 176.600 -0.052 0.000 0.966 217 K CA -0.800 55.443 56.287 -0.074 0.000 0.851 217 K CB 2.528 34.995 32.500 -0.056 0.000 1.395 217 K HN 0.813 nan 8.250 nan 0.000 0.440 218 E N 0.133 120.306 120.200 -0.045 0.000 2.502 218 E HA -0.021 4.329 4.350 -0.000 0.000 0.261 218 E C 0.816 177.404 176.600 -0.020 0.000 0.974 218 E CA 1.420 57.803 56.400 -0.028 0.000 0.936 218 E CB 0.211 29.900 29.700 -0.019 0.000 0.926 218 E HN 0.861 nan 8.360 nan 0.000 0.459 219 G N 2.794 111.584 108.800 -0.015 0.000 2.241 219 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.244 219 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.244 219 G C 0.335 175.228 174.900 -0.012 0.000 0.998 219 G CA 0.272 45.365 45.100 -0.011 0.000 0.621 219 G HN 0.561 nan 8.290 nan 0.000 0.519 220 Q N 1.457 121.247 119.800 -0.017 0.000 2.332 220 Q HA 0.491 4.830 4.340 -0.000 0.000 0.263 220 Q C -0.294 175.699 176.000 -0.012 0.000 0.979 220 Q CA 0.463 56.256 55.803 -0.016 0.000 0.885 220 Q CB 0.380 29.105 28.738 -0.023 0.000 1.218 220 Q HN 0.275 nan 8.270 nan 0.000 0.405 221 T N 3.092 117.641 114.554 -0.009 0.000 2.837 221 T HA 0.469 4.819 4.350 -0.000 0.000 0.285 221 T C -0.620 174.076 174.700 -0.006 0.000 0.984 221 T CA -0.594 61.503 62.100 -0.006 0.000 1.049 221 T CB 1.206 70.072 68.868 -0.004 0.000 0.947 221 T HN 0.376 nan 8.240 nan 0.000 0.472 222 V N 2.826 122.738 119.914 -0.004 0.000 2.864 222 V HA 0.474 4.594 4.120 -0.000 0.000 0.314 222 V C 0.029 176.123 176.094 0.000 0.000 1.073 222 V CA -1.018 61.281 62.300 -0.002 0.000 0.956 222 V CB 2.054 33.876 31.823 -0.002 0.000 1.023 222 V HN 0.800 nan 8.190 nan 0.000 0.435 223 Q N 1.453 121.253 119.800 0.001 0.000 2.205 223 Q HA 0.700 5.040 4.340 -0.000 0.000 0.249 223 Q C -0.021 175.981 176.000 0.003 0.000 0.948 223 Q CA -0.582 55.222 55.803 0.001 0.000 0.895 223 Q CB 1.735 30.474 28.738 0.001 0.000 1.249 223 Q HN 0.962 nan 8.270 nan 0.000 0.458 224 A N 2.291 125.113 122.820 0.003 0.000 2.498 224 A HA 0.066 4.386 4.320 -0.000 0.000 0.239 224 A C 0.110 177.696 177.584 0.003 0.000 1.068 224 A CA 0.570 52.609 52.037 0.004 0.000 0.766 224 A CB 0.034 19.036 19.000 0.003 0.000 1.003 224 A HN 1.038 nan 8.150 nan 0.000 0.497 225 D N -0.962 119.441 120.400 0.005 0.000 2.978 225 D HA -0.172 4.467 4.640 -0.000 0.000 0.205 225 D C 0.533 176.834 176.300 0.003 0.000 1.093 225 D CA 1.812 55.813 54.000 0.001 0.000 1.006 225 D CB -1.057 39.741 40.800 -0.004 0.000 1.116 225 D HN 0.910 nan 8.370 nan 0.000 0.419 226 Q N 1.361 121.164 119.800 0.005 0.000 2.361 226 Q HA 0.138 4.478 4.340 -0.000 0.000 0.276 226 Q C -2.329 173.678 176.000 0.012 0.000 1.022 226 Q CA -0.802 55.005 55.803 0.006 0.000 0.898 226 Q CB 0.927 29.667 28.738 0.004 0.000 1.246 226 Q HN 0.048 nan 8.270 nan 0.000 0.410 227 P HA 0.000 nan 4.420 nan 0.000 0.276 227 P C -0.365 176.952 177.300 0.028 0.000 1.235 227 P CA 0.417 63.532 63.100 0.024 0.000 0.772 227 P CB 0.613 32.324 31.700 0.019 0.000 0.871 228 L N 1.972 123.226 121.223 0.051 0.000 2.585 228 L HA 0.159 4.499 4.340 -0.000 0.000 0.226 228 L C 1.395 178.284 176.870 0.031 0.000 1.113 228 L CA 0.418 55.277 54.840 0.033 0.000 0.876 228 L CB -0.192 41.896 42.059 0.048 0.000 1.072 228 L HN 0.491 nan 8.230 nan 0.000 0.468 229 T N -3.748 110.849 114.554 0.071 0.000 2.778 229 T HA 0.357 4.707 4.350 -0.000 0.000 0.293 229 T C -0.352 174.388 174.700 0.067 0.000 1.144 229 T CA -0.965 61.181 62.100 0.077 0.000 1.010 229 T CB 1.895 70.854 68.868 0.152 0.000 1.325 229 T HN 0.043 nan 8.240 nan 0.000 0.515 230 N N 0.672 119.412 118.700 0.067 0.000 2.431 230 N HA 0.278 5.018 4.740 -0.000 0.000 0.289 230 N C -0.731 174.818 175.510 0.066 0.000 1.277 230 N CA -0.599 52.483 53.050 0.054 0.000 0.972 230 N CB -0.041 38.475 38.487 0.048 0.000 1.143 230 N HN 0.712 nan 8.380 nan 0.000 0.578 231 N N 0.089 118.819 118.700 0.050 0.000 2.621 231 N HA 0.308 5.048 4.740 -0.000 0.000 0.237 231 N C -1.963 173.576 175.510 0.048 0.000 0.997 231 N CA -2.086 50.991 53.050 0.045 0.000 0.918 231 N CB 0.893 39.395 38.487 0.025 0.000 1.122 231 N HN 0.367 nan 8.380 nan 0.000 0.510 232 P HA -0.065 nan 4.420 nan 0.000 0.230 232 P C -0.143 177.184 177.300 0.046 0.000 1.158 232 P CA 0.205 63.340 63.100 0.058 0.000 0.769 232 P CB 0.141 31.885 31.700 0.074 0.000 0.807 233 N N 1.447 120.170 118.700 0.038 0.000 2.411 233 N HA 0.004 4.744 4.740 -0.000 0.000 0.265 233 N C 0.878 176.407 175.510 0.031 0.000 1.266 233 N CA 0.302 53.370 53.050 0.029 0.000 0.889 233 N CB 0.448 38.946 38.487 0.018 0.000 1.069 233 N HN -0.096 nan 8.380 nan 0.000 0.476 234 V N 1.087 121.019 119.914 0.030 0.000 3.432 234 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 234 V C 0.955 177.065 176.094 0.026 0.000 1.464 234 V CA 0.312 62.635 62.300 0.037 0.000 1.046 234 V CB 0.050 31.903 31.823 0.050 0.000 0.887 234 V HN 0.462 nan 8.190 nan 0.000 0.441 235 G N -0.111 108.693 108.800 0.006 0.000 2.641 235 G HA2 0.775 4.734 3.960 -0.000 0.000 0.239 235 G HA3 0.775 4.734 3.960 -0.000 0.000 0.239 235 G C 0.006 174.912 174.900 0.010 0.000 1.402 235 G CA -0.435 44.650 45.100 -0.026 0.000 1.046 235 G HN 1.364 nan 8.290 nan 0.000 0.565 236 G N -2.286 106.519 108.800 0.009 0.000 2.377 236 G HA2 0.484 4.444 3.960 -0.000 0.000 0.297 236 G HA3 0.484 4.444 3.960 -0.000 0.000 0.297 236 G C -2.001 172.946 174.900 0.079 0.000 1.547 236 G CA -0.669 44.464 45.100 0.056 0.000 0.833 236 G HN 0.916 nan 8.290 nan 0.000 0.583 237 F N 1.007 120.917 119.950 -0.067 0.000 2.508 237 F HA 0.872 5.399 4.527 -0.000 0.000 0.325 237 F C 0.264 176.018 175.800 -0.077 0.000 1.090 237 F CA -0.173 57.759 58.000 -0.114 0.000 0.945 237 F CB 2.204 41.136 39.000 -0.113 0.000 1.156 237 F HN 0.869 nan 8.300 nan 0.000 0.463 238 G N 3.966 112.206 108.800 -0.934 0.000 2.660 238 G HA2 0.537 4.496 3.960 -0.000 0.000 0.294 238 G HA3 0.537 4.496 3.960 -0.000 0.000 0.294 238 G C -2.128 172.193 174.900 -0.965 0.000 1.369 238 G CA -0.832 43.815 45.100 -0.754 0.000 0.912 238 G HN 0.652 nan 8.290 nan 0.000 0.479 239 Q N -0.856 118.611 119.800 -0.555 0.000 2.377 239 Q HA 0.714 5.054 4.340 -0.000 0.000 0.271 239 Q C -0.699 175.249 176.000 -0.086 0.000 1.077 239 Q CA -0.903 54.691 55.803 -0.348 0.000 0.820 239 Q CB 2.685 31.279 28.738 -0.241 0.000 1.347 239 Q HN 0.828 nan 8.270 nan 0.000 0.444 240 A N 1.629 124.491 122.820 0.070 0.000 2.539 240 A HA 0.694 5.014 4.320 -0.000 0.000 0.296 240 A C -1.585 176.106 177.584 0.179 0.000 1.073 240 A CA -0.549 51.575 52.037 0.144 0.000 0.700 240 A CB 2.202 21.334 19.000 0.219 0.000 1.296 240 A HN 0.745 nan 8.150 nan 0.000 0.405 241 E N -0.047 120.225 120.200 0.120 0.000 2.340 241 E HA 0.711 5.060 4.350 -0.000 0.000 0.273 241 E C -0.870 175.740 176.600 0.017 0.000 0.891 241 E CA -0.336 56.127 56.400 0.105 0.000 0.757 241 E CB 2.305 32.102 29.700 0.161 0.000 1.231 241 E HN 0.802 nan 8.360 nan 0.000 0.439 242 T N 1.236 115.757 114.554 -0.055 0.000 2.645 242 T HA 0.445 4.795 4.350 -0.000 0.000 0.300 242 T C -1.905 172.720 174.700 -0.124 0.000 1.210 242 T CA -0.496 61.561 62.100 -0.071 0.000 1.034 242 T CB 1.315 70.147 68.868 -0.061 0.000 1.537 242 T HN 0.629 nan 8.240 nan 0.000 0.492 243 E N 0.449 120.587 120.200 -0.104 0.000 2.413 243 E HA 0.752 5.102 4.350 -0.000 0.000 0.277 243 E C -1.516 175.023 176.600 -0.100 0.000 0.958 243 E CA -1.004 55.327 56.400 -0.115 0.000 0.779 243 E CB 2.392 32.037 29.700 -0.092 0.000 1.278 243 E HN 0.635 nan 8.360 nan 0.000 0.456 244 I N 1.155 121.669 120.570 -0.094 0.000 2.827 244 I HA 0.346 4.516 4.170 -0.000 0.000 0.298 244 I C -1.603 174.503 176.117 -0.019 0.000 1.235 244 I CA -1.183 60.063 61.300 -0.091 0.000 1.021 244 I CB 2.259 40.159 38.000 -0.167 0.000 1.259 244 I HN 0.474 nan 8.210 nan 0.000 0.427 245 V N 6.982 126.886 119.914 -0.016 0.000 2.383 245 V HA 0.233 4.352 4.120 -0.000 0.000 0.275 245 V C -0.105 176.056 176.094 0.112 0.000 1.036 245 V CA -0.579 61.741 62.300 0.034 0.000 0.889 245 V CB 1.323 33.146 31.823 0.000 0.000 0.985 245 V HN 0.436 nan 8.190 nan 0.000 0.459 246 L N 5.745 127.114 121.223 0.243 0.000 2.407 246 L HA 0.294 4.634 4.340 -0.000 0.000 0.282 246 L C 0.365 177.419 176.870 0.306 0.000 1.110 246 L CA 0.606 55.636 54.840 0.316 0.000 0.863 246 L CB 0.519 42.848 42.059 0.449 0.000 1.207 246 L HN 0.734 nan 8.230 nan 0.000 0.454 247 Q N 3.798 123.716 119.800 0.197 0.000 2.313 247 Q HA 0.082 4.422 4.340 -0.000 0.000 0.266 247 Q C -0.087 175.931 176.000 0.031 0.000 0.989 247 Q CA 0.277 56.140 55.803 0.100 0.000 0.890 247 Q CB 0.472 29.227 28.738 0.027 0.000 1.200 247 Q HN 0.734 nan 8.270 nan 0.000 0.396 248 N N 3.866 122.403 118.700 -0.271 0.000 2.470 248 N HA 0.083 4.823 4.740 -0.000 0.000 0.268 248 N C -1.870 173.410 175.510 -0.384 0.000 1.136 248 N CA -1.438 51.104 53.050 -0.846 0.000 0.961 248 N CB 0.958 38.976 38.487 -0.781 0.000 1.067 248 N HN 0.411 nan 8.380 nan 0.000 0.468 249 P HA -0.065 nan 4.420 nan 0.000 0.223 249 P C -0.798 176.434 177.300 -0.113 0.000 1.144 249 P CA 0.704 63.728 63.100 -0.126 0.000 0.783 249 P CB 0.310 31.976 31.700 -0.057 0.000 0.771 250 A N -0.667 122.061 122.820 -0.153 0.000 2.337 250 A HA 0.640 4.959 4.320 -0.000 0.000 0.331 250 A C 0.202 177.723 177.584 -0.105 0.000 1.137 250 A CA -0.693 51.282 52.037 -0.104 0.000 0.807 250 A CB 1.272 20.219 19.000 -0.089 0.000 1.250 250 A HN -0.096 nan 8.150 nan 0.000 0.468 251 R N 0.000 120.458 120.500 -0.070 0.000 2.786 251 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 251 R CA 0.000 56.064 56.100 -0.061 0.000 0.921 251 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 251 R HN 0.000 nan 8.270 nan 0.000 0.535