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 2y4r_1_B DATA FIRST_RESID 2 DATA SEQUENCE LDWVDGRPAA ELSVRDRGLA YGDGLFETLA VRAGTPRLLE RHLARLEEGC DATA SEQUENCE RRLAIPLDTA ALRQELLAFC AALGDGVAKL IVTRGEGLRG YAPPAEASPR DATA SEQUENCE RILSGSPRPA YPERHWQQGV RLFACRTRLA EQPLLAGLKH LNRLEQVLAR DATA SEQUENCE AEWSDAGHAE GLMLDVHERV VEGVFSNLLL VLDGTLVAPD LRRCGVAGVM DATA SEQUENCE RAELLERAEG IGVPLAIRDV SMAELATADE VFLCNSQFGI WPVRALDEHV DATA SEQUENCE WPVGELTRKL QDQLRDDLDF 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 177.005 176.870 0.224 0.000 1.165 2 L CA 0.000 54.869 54.840 0.049 0.000 0.813 2 L CB 0.000 41.899 42.059 -0.267 0.000 0.961 3 D N 2.480 123.053 120.400 0.289 0.000 2.863 3 D HA 0.452 5.125 4.640 0.055 0.000 0.245 3 D C -1.542 175.056 176.300 0.496 0.000 1.211 3 D CA -0.296 53.878 54.000 0.291 0.000 0.888 3 D CB 2.630 43.529 40.800 0.166 0.000 1.483 3 D HN 0.109 nan 8.370 nan 0.000 0.533 4 W N 1.357 122.720 121.300 0.106 0.000 2.666 4 W HA 0.508 5.184 4.660 0.026 0.000 0.334 4 W C -0.449 176.054 176.519 -0.026 0.000 1.051 4 W CA -0.852 56.528 57.345 0.058 0.000 1.224 4 W CB 1.612 31.122 29.460 0.082 0.000 1.405 4 W HN -0.037 nan 8.180 nan 0.000 0.513 5 V N 3.565 123.589 119.914 0.182 0.000 2.487 5 V HA 0.209 4.362 4.120 0.055 0.000 0.298 5 V C -0.478 175.644 176.094 0.047 0.000 1.028 5 V CA -1.049 61.303 62.300 0.087 0.000 0.860 5 V CB 1.644 33.495 31.823 0.047 0.000 0.991 5 V HN 0.627 nan 8.190 nan 0.000 0.427 6 D N 4.093 124.521 120.400 0.048 0.000 2.701 6 D HA -0.191 4.482 4.640 0.055 0.000 0.235 6 D C 1.313 177.603 176.300 -0.017 0.000 1.155 6 D CA 1.777 55.790 54.000 0.021 0.000 0.649 6 D CB -1.127 39.674 40.800 0.001 0.000 1.050 6 D HN 1.479 nan 8.370 nan 0.000 0.425 7 G N -0.663 108.147 108.800 0.017 0.000 2.162 7 G HA2 -0.373 3.620 3.960 0.055 0.000 0.260 7 G HA3 -0.373 3.620 3.960 0.055 0.000 0.260 7 G C 0.264 174.799 174.900 -0.609 0.000 0.976 7 G CA 0.545 45.547 45.100 -0.164 0.000 0.655 7 G HN 0.595 nan 8.290 nan 0.000 0.533 8 R N -0.063 120.167 120.500 -0.450 0.000 2.686 8 R HA 0.513 4.885 4.340 0.055 0.000 0.286 8 R C -2.993 173.102 176.300 -0.341 0.000 0.969 8 R CA -2.296 53.518 56.100 -0.476 0.000 0.898 8 R CB 1.766 31.928 30.300 -0.231 0.000 1.183 8 R HN -0.025 nan 8.270 nan 0.000 0.456 9 P HA 0.010 nan 4.420 nan 0.000 0.260 9 P C -1.284 176.051 177.300 0.059 0.000 1.185 9 P CA 0.534 63.660 63.100 0.044 0.000 0.763 9 P CB 0.674 32.408 31.700 0.058 0.000 0.776 10 A N 3.457 126.354 122.820 0.129 0.000 2.530 10 A HA 0.575 4.928 4.320 0.055 0.000 0.297 10 A C 0.075 177.717 177.584 0.097 0.000 1.059 10 A CA -0.137 51.947 52.037 0.079 0.000 0.782 10 A CB 0.857 19.887 19.000 0.051 0.000 1.301 10 A HN 0.364 nan 8.150 nan 0.000 0.394 11 A N 1.873 124.734 122.820 0.068 0.000 2.430 11 A HA 0.595 4.948 4.320 0.055 0.000 0.243 11 A C 0.346 177.950 177.584 0.034 0.000 1.254 11 A CA 0.477 52.550 52.037 0.059 0.000 0.914 11 A CB 0.077 19.109 19.000 0.054 0.000 0.998 11 A HN 0.735 nan 8.150 nan 0.000 0.515 12 E N -0.693 119.523 120.200 0.027 0.000 2.393 12 E HA 0.692 5.074 4.350 0.055 0.000 0.273 12 E C -1.004 175.601 176.600 0.009 0.000 0.918 12 E CA -0.721 55.686 56.400 0.012 0.000 0.773 12 E CB 2.404 32.108 29.700 0.007 0.000 1.275 12 E HN 0.381 nan 8.360 nan 0.000 0.451 13 L N -1.597 119.625 121.223 -0.000 0.000 2.359 13 L HA 0.707 5.080 4.340 0.055 0.000 0.256 13 L C -0.391 176.473 176.870 -0.011 0.000 1.026 13 L CA -0.970 53.868 54.840 -0.004 0.000 0.828 13 L CB 2.065 44.122 42.059 -0.004 0.000 1.406 13 L HN 0.522 nan 8.230 nan 0.000 0.413 14 S N 0.418 116.110 115.700 -0.012 0.000 2.544 14 S HA 0.069 4.572 4.470 0.055 0.000 0.290 14 S C 1.224 175.808 174.600 -0.027 0.000 1.276 14 S CA -0.076 58.114 58.200 -0.017 0.000 1.075 14 S CB 0.697 63.887 63.200 -0.016 0.000 0.849 14 S HN 0.986 nan 8.310 nan 0.000 0.494 15 V N 4.120 124.017 119.914 -0.029 0.000 3.186 15 V HA 0.033 4.186 4.120 0.055 0.000 0.270 15 V C 1.573 177.635 176.094 -0.054 0.000 1.149 15 V CA 1.249 63.525 62.300 -0.039 0.000 1.160 15 V CB -0.932 30.870 31.823 -0.034 0.000 0.758 15 V HN 0.850 nan 8.190 nan 0.000 0.516 16 R N 0.642 121.114 120.500 -0.048 0.000 2.388 16 R HA 0.248 4.620 4.340 0.055 0.000 0.247 16 R C 0.347 176.609 176.300 -0.065 0.000 0.931 16 R CA 0.062 56.127 56.100 -0.059 0.000 1.082 16 R CB -0.080 30.197 30.300 -0.038 0.000 1.135 16 R HN 0.647 nan 8.270 nan 0.000 0.525 17 D N 0.575 120.940 120.400 -0.059 0.000 2.423 17 D HA -0.019 4.654 4.640 0.055 0.000 0.238 17 D C 0.957 177.203 176.300 -0.091 0.000 1.142 17 D CA 0.141 54.111 54.000 -0.049 0.000 0.884 17 D CB 0.951 41.730 40.800 -0.034 0.000 1.199 17 D HN -0.064 nan 8.370 nan 0.000 0.438 18 R N 2.136 122.607 120.500 -0.048 0.000 2.193 18 R HA 0.067 4.440 4.340 0.055 0.000 0.213 18 R C 2.093 178.379 176.300 -0.023 0.000 1.055 18 R CA 0.699 56.767 56.100 -0.054 0.000 0.995 18 R CB 0.047 30.411 30.300 0.107 0.000 0.893 18 R HN 0.606 nan 8.270 nan 0.000 0.459 19 G N 1.551 110.350 108.800 -0.000 0.000 2.421 19 G HA2 -0.264 3.729 3.960 0.055 0.000 0.216 19 G HA3 -0.264 3.729 3.960 0.055 0.000 0.216 19 G C 1.309 176.197 174.900 -0.020 0.000 1.171 19 G CA 0.458 45.568 45.100 0.018 0.000 0.775 19 G HN 0.210 nan 8.290 nan 0.000 0.543 20 L N 1.113 122.300 121.223 -0.061 0.000 2.093 20 L HA 0.282 4.655 4.340 0.055 0.000 0.208 20 L C 2.931 179.718 176.870 -0.138 0.000 1.085 20 L CA 2.142 56.934 54.840 -0.081 0.000 0.755 20 L CB -0.543 41.469 42.059 -0.079 0.000 0.904 20 L HN 0.206 nan 8.230 nan 0.000 0.435 21 A N -1.662 120.990 122.820 -0.280 0.000 1.929 21 A HA -0.099 4.254 4.320 0.055 0.000 0.216 21 A C 1.229 178.545 177.584 -0.447 0.000 1.176 21 A CA 1.658 53.363 52.037 -0.554 0.000 0.628 21 A CB -0.477 17.863 19.000 -1.101 0.000 0.816 21 A HN 0.589 nan 8.150 nan 0.000 0.444 22 Y N -1.845 118.504 120.300 0.081 0.000 2.728 22 Y HA 0.401 4.984 4.550 0.054 0.000 0.256 22 Y C 1.403 177.345 175.900 0.070 0.000 1.112 22 Y CA -0.863 57.299 58.100 0.104 0.000 1.240 22 Y CB -0.365 38.180 38.460 0.141 0.000 1.337 22 Y HN 0.362 nan 8.280 nan 0.000 0.559 23 G N 1.533 110.423 108.800 0.151 0.000 2.341 23 G HA2 -0.332 3.661 3.960 0.055 0.000 0.292 23 G HA3 -0.332 3.661 3.960 0.055 0.000 0.292 23 G C -0.197 174.794 174.900 0.152 0.000 1.021 23 G CA 0.695 45.872 45.100 0.128 0.000 0.905 23 G HN 0.340 nan 8.290 nan 0.000 0.508 24 D N 0.555 121.053 120.400 0.164 0.000 2.558 24 D HA 0.534 5.207 4.640 0.055 0.000 0.221 24 D C 0.869 177.244 176.300 0.125 0.000 1.143 24 D CA 1.139 55.234 54.000 0.159 0.000 1.010 24 D CB -0.310 40.628 40.800 0.230 0.000 1.068 24 D HN 0.894 nan 8.370 nan 0.000 0.511 25 G N 0.846 109.726 108.800 0.134 0.000 2.342 25 G HA2 0.434 4.427 3.960 0.055 0.000 0.297 25 G HA3 0.434 4.427 3.960 0.055 0.000 0.297 25 G C -1.729 173.284 174.900 0.188 0.000 1.313 25 G CA -0.767 44.413 45.100 0.134 0.000 0.830 25 G HN 0.276 nan 8.290 nan 0.000 0.506 26 L N -0.563 120.772 121.223 0.186 0.000 2.359 26 L HA 0.896 5.268 4.340 0.055 0.000 0.256 26 L C -0.799 176.251 176.870 0.299 0.000 1.026 26 L CA -1.032 53.940 54.840 0.220 0.000 0.828 26 L CB 2.428 44.557 42.059 0.117 0.000 1.406 26 L HN 0.803 nan 8.230 nan 0.000 0.413 27 F N -1.400 118.568 119.950 0.030 0.000 2.645 27 F HA 0.818 5.376 4.527 0.052 0.000 0.310 27 F C -1.235 174.575 175.800 0.018 0.000 1.102 27 F CA -0.707 57.300 58.000 0.011 0.000 0.952 27 F CB 1.664 40.666 39.000 0.003 0.000 1.326 27 F HN 0.237 nan 8.300 nan 0.000 0.456 28 E N 0.790 121.016 120.200 0.043 0.000 2.331 28 E HA 0.405 4.788 4.350 0.055 0.000 0.275 28 E C -1.505 175.103 176.600 0.013 0.000 0.895 28 E CA -0.803 55.562 56.400 -0.059 0.000 0.753 28 E CB 2.394 32.069 29.700 -0.042 0.000 1.216 28 E HN 0.720 nan 8.360 nan 0.000 0.434 29 T N 2.585 117.132 114.554 -0.013 0.000 2.864 29 T HA 0.468 4.850 4.350 0.055 0.000 0.310 29 T C -0.277 174.332 174.700 -0.151 0.000 1.040 29 T CA -0.490 61.617 62.100 0.011 0.000 0.977 29 T CB 0.152 69.108 68.868 0.147 0.000 0.976 29 T HN 0.092 nan 8.240 nan 0.000 0.459 30 L N 3.005 124.090 121.223 -0.231 0.000 2.296 30 L HA 0.693 5.066 4.340 0.055 0.000 0.286 30 L C 0.657 177.481 176.870 -0.076 0.000 1.023 30 L CA -0.666 53.978 54.840 -0.327 0.000 0.812 30 L CB 1.191 43.047 42.059 -0.338 0.000 1.223 30 L HN 0.660 nan 8.230 nan 0.000 0.421 31 A N 3.701 126.524 122.820 0.004 0.000 2.440 31 A HA 0.587 4.940 4.320 0.055 0.000 0.251 31 A C -0.264 177.310 177.584 -0.018 0.000 1.089 31 A CA -0.247 51.793 52.037 0.006 0.000 0.779 31 A CB 0.344 19.342 19.000 -0.003 0.000 1.022 31 A HN 0.448 nan 8.150 nan 0.000 0.492 32 V N 4.761 124.659 119.914 -0.027 0.000 2.448 32 V HA 0.579 4.732 4.120 0.055 0.000 0.295 32 V C -0.319 175.747 176.094 -0.047 0.000 1.025 32 V CA -0.678 61.602 62.300 -0.034 0.000 0.859 32 V CB 1.402 33.203 31.823 -0.036 0.000 0.988 32 V HN 0.931 nan 8.190 nan 0.000 0.431 33 R N 3.831 124.303 120.500 -0.047 0.000 2.533 33 R HA 0.653 5.026 4.340 0.055 0.000 0.288 33 R C 0.246 176.522 176.300 -0.040 0.000 1.039 33 R CA -0.223 55.846 56.100 -0.051 0.000 0.909 33 R CB 1.638 31.898 30.300 -0.066 0.000 1.195 33 R HN 1.112 nan 8.270 nan 0.000 0.438 34 A N 1.285 124.081 122.820 -0.040 0.000 2.869 34 A HA -0.160 4.193 4.320 0.055 0.000 0.280 34 A C 1.171 178.736 177.584 -0.031 0.000 1.458 34 A CA 1.690 53.708 52.037 -0.033 0.000 0.776 34 A CB -2.015 16.970 19.000 -0.025 0.000 1.028 34 A HN 1.722 nan 8.150 nan 0.000 0.547 35 G N -2.639 106.136 108.800 -0.042 0.000 2.162 35 G HA2 0.115 4.108 3.960 0.055 0.000 0.260 35 G HA3 0.115 4.108 3.960 0.055 0.000 0.260 35 G C 0.913 175.795 174.900 -0.029 0.000 0.976 35 G CA 1.641 46.714 45.100 -0.045 0.000 0.655 35 G HN 2.983 nan 8.290 nan 0.000 0.533 36 T N -2.066 112.476 114.554 -0.021 0.000 2.903 36 T HA 0.743 5.126 4.350 0.055 0.000 0.299 36 T C -3.319 171.379 174.700 -0.002 0.000 1.093 36 T CA -1.733 60.364 62.100 -0.005 0.000 1.002 36 T CB 3.651 72.523 68.868 0.006 0.000 1.127 36 T HN 0.066 nan 8.240 nan 0.000 0.488 37 P HA 0.361 nan 4.420 nan 0.000 0.285 37 P C -0.425 176.901 177.300 0.044 0.000 1.259 37 P CA -0.627 62.482 63.100 0.015 0.000 0.794 37 P CB 0.767 32.474 31.700 0.012 0.000 0.940 38 R N 3.320 123.850 120.500 0.050 0.000 2.594 38 R HA 0.212 4.584 4.340 0.055 0.000 0.272 38 R C 0.670 177.071 176.300 0.168 0.000 1.074 38 R CA -0.295 55.854 56.100 0.081 0.000 1.105 38 R CB -0.362 29.964 30.300 0.043 0.000 1.008 38 R HN 0.474 nan 8.270 nan 0.000 0.472 39 L N 4.012 125.319 121.223 0.140 0.000 3.839 39 L HA -0.299 4.074 4.340 0.055 0.000 0.416 39 L C 1.212 178.181 176.870 0.165 0.000 1.195 39 L CA -0.045 54.865 54.840 0.116 0.000 0.946 39 L CB -1.318 40.781 42.059 0.066 0.000 1.891 39 L HN 0.733 nan 8.230 nan 0.000 0.963 40 L N 0.315 121.633 121.223 0.159 0.000 2.021 40 L HA -0.229 4.144 4.340 0.055 0.000 0.215 40 L C 2.499 179.438 176.870 0.116 0.000 1.074 40 L CA 2.456 57.388 54.840 0.152 0.000 0.760 40 L CB -0.263 41.848 42.059 0.087 0.000 0.889 40 L HN 0.304 nan 8.230 nan 0.000 0.433 41 E N -0.241 119.998 120.200 0.064 0.000 2.150 41 E HA -0.181 4.201 4.350 0.055 0.000 0.193 41 E C 2.326 178.935 176.600 0.016 0.000 0.985 41 E CA 0.993 57.415 56.400 0.038 0.000 0.814 41 E CB -0.264 29.450 29.700 0.023 0.000 0.752 41 E HN 0.604 nan 8.360 nan 0.000 0.466 42 R N -0.012 120.477 120.500 -0.018 0.000 2.075 42 R HA -0.070 4.303 4.340 0.055 0.000 0.232 42 R C 2.277 178.519 176.300 -0.096 0.000 1.126 42 R CA 0.851 56.898 56.100 -0.088 0.000 0.963 42 R CB -0.314 29.885 30.300 -0.168 0.000 0.858 42 R HN 0.355 nan 8.270 nan 0.000 0.435 43 H N 0.929 119.989 119.070 -0.017 0.000 2.326 43 H HA -0.043 4.547 4.556 0.056 0.000 0.301 43 H C 2.325 177.638 175.328 -0.024 0.000 1.081 43 H CA 1.249 57.281 56.048 -0.028 0.000 1.334 43 H CB -0.127 29.625 29.762 -0.017 0.000 1.385 43 H HN 0.130 nan 8.280 nan 0.000 0.504 44 L N 0.232 121.529 121.223 0.125 0.000 2.042 44 L HA -0.175 4.198 4.340 0.055 0.000 0.210 44 L C 2.929 179.818 176.870 0.033 0.000 1.076 44 L CA 0.978 55.856 54.840 0.064 0.000 0.749 44 L CB -0.549 41.542 42.059 0.053 0.000 0.893 44 L HN 0.214 nan 8.230 nan 0.000 0.432 45 A N 0.104 122.934 122.820 0.016 0.000 1.902 45 A HA -0.258 4.094 4.320 0.055 0.000 0.217 45 A C 2.442 180.022 177.584 -0.008 0.000 1.181 45 A CA 1.937 53.974 52.037 -0.001 0.000 0.623 45 A CB -0.565 18.426 19.000 -0.015 0.000 0.818 45 A HN 0.370 nan 8.150 nan 0.000 0.443 46 R N -0.867 119.622 120.500 -0.018 0.000 2.073 46 R HA -0.080 4.293 4.340 0.055 0.000 0.229 46 R C 2.074 178.367 176.300 -0.012 0.000 1.120 46 R CA 1.494 57.578 56.100 -0.028 0.000 0.967 46 R CB -0.406 29.860 30.300 -0.057 0.000 0.862 46 R HN 0.427 nan 8.270 nan 0.000 0.436 47 L N 1.457 122.682 121.223 0.004 0.000 2.042 47 L HA -0.171 4.202 4.340 0.055 0.000 0.210 47 L C 2.151 179.031 176.870 0.018 0.000 1.076 47 L CA 2.219 57.066 54.840 0.012 0.000 0.749 47 L CB -0.633 41.440 42.059 0.024 0.000 0.893 47 L HN 0.229 nan 8.230 nan 0.000 0.432 48 E N -0.148 120.062 120.200 0.017 0.000 2.072 48 E HA -0.273 4.110 4.350 0.055 0.000 0.191 48 E C 2.111 178.720 176.600 0.014 0.000 0.985 48 E CA 1.548 57.958 56.400 0.017 0.000 0.801 48 E CB -0.252 29.457 29.700 0.015 0.000 0.750 48 E HN 0.604 nan 8.360 nan 0.000 0.452 49 E N -0.448 119.757 120.200 0.008 0.000 2.106 49 E HA -0.038 4.345 4.350 0.055 0.000 0.192 49 E C 1.973 178.581 176.600 0.014 0.000 0.984 49 E CA 1.535 57.940 56.400 0.007 0.000 0.806 49 E CB -0.876 28.823 29.700 -0.001 0.000 0.750 49 E HN 0.330 nan 8.360 nan 0.000 0.458 50 G N -0.109 108.701 108.800 0.018 0.000 2.418 50 G HA2 -0.291 3.702 3.960 0.055 0.000 0.217 50 G HA3 -0.291 3.702 3.960 0.055 0.000 0.217 50 G C 1.852 176.774 174.900 0.036 0.000 1.158 50 G CA 1.000 46.120 45.100 0.034 0.000 0.771 50 G HN 0.431 nan 8.290 nan 0.000 0.545 51 C N -0.325 118.994 119.300 0.033 0.000 2.429 51 C HA 0.048 4.541 4.460 0.055 0.000 0.277 51 C C 2.817 177.823 174.990 0.025 0.000 1.262 51 C CA 0.891 59.928 59.018 0.033 0.000 1.733 51 C CB -0.829 26.930 27.740 0.030 0.000 2.010 51 C HN 0.538 nan 8.230 nan 0.000 0.483 52 R N 0.724 121.236 120.500 0.020 0.000 2.070 52 R HA -0.115 4.257 4.340 0.055 0.000 0.233 52 R C 2.399 178.707 176.300 0.013 0.000 1.137 52 R CA 1.521 57.630 56.100 0.015 0.000 0.945 52 R CB -0.233 30.074 30.300 0.011 0.000 0.845 52 R HN 0.505 nan 8.270 nan 0.000 0.430 53 R N -0.022 120.487 120.500 0.014 0.000 2.148 53 R HA -0.018 4.355 4.340 0.055 0.000 0.227 53 R C 1.839 178.145 176.300 0.010 0.000 1.103 53 R CA 0.890 56.996 56.100 0.011 0.000 0.983 53 R CB -0.007 30.300 30.300 0.012 0.000 0.874 53 R HN 0.290 nan 8.270 nan 0.000 0.451 54 L N 0.062 121.296 121.223 0.018 0.000 2.628 54 L HA 0.301 4.673 4.340 0.055 0.000 0.229 54 L C 0.553 177.435 176.870 0.020 0.000 1.137 54 L CA -0.235 54.616 54.840 0.018 0.000 0.909 54 L CB 0.160 42.238 42.059 0.032 0.000 1.137 54 L HN 0.108 nan 8.230 nan 0.000 0.470 55 A N 1.145 123.976 122.820 0.018 0.000 2.640 55 A HA -0.222 4.131 4.320 0.055 0.000 0.300 55 A C 0.175 177.774 177.584 0.026 0.000 1.499 55 A CA 0.659 52.708 52.037 0.019 0.000 0.759 55 A CB -2.395 16.613 19.000 0.014 0.000 1.048 55 A HN 0.417 nan 8.150 nan 0.000 0.450 56 I N 1.145 121.734 120.570 0.031 0.000 2.304 56 I HA 0.284 4.487 4.170 0.055 0.000 0.291 56 I C -1.652 174.483 176.117 0.031 0.000 1.018 56 I CA -2.153 59.169 61.300 0.036 0.000 1.260 56 I CB 1.526 39.553 38.000 0.045 0.000 1.390 56 I HN 0.176 nan 8.210 nan 0.000 0.475 57 P HA 0.129 nan 4.420 nan 0.000 0.225 57 P C -0.639 176.676 177.300 0.025 0.000 1.813 57 P CA -0.309 62.806 63.100 0.024 0.000 1.013 57 P CB 0.160 31.873 31.700 0.022 0.000 1.961 58 L N 1.896 123.135 121.223 0.027 0.000 2.312 58 L HA 0.430 4.802 4.340 0.055 0.000 0.281 58 L C 0.021 176.906 176.870 0.025 0.000 1.070 58 L CA -0.220 54.636 54.840 0.027 0.000 0.805 58 L CB 0.822 42.899 42.059 0.031 0.000 1.174 58 L HN -0.049 nan 8.230 nan 0.000 0.434 59 D N 2.578 122.993 120.400 0.024 0.000 2.393 59 D HA 0.043 4.715 4.640 0.055 0.000 0.232 59 D C 0.893 177.209 176.300 0.027 0.000 1.192 59 D CA 0.186 54.200 54.000 0.024 0.000 0.882 59 D CB 1.139 41.953 40.800 0.022 0.000 1.038 59 D HN 0.716 nan 8.370 nan 0.000 0.499 60 T N 1.859 116.428 114.554 0.026 0.000 3.055 60 T HA 0.032 4.415 4.350 0.055 0.000 0.265 60 T C 1.616 176.334 174.700 0.030 0.000 1.111 60 T CA 1.277 63.394 62.100 0.028 0.000 1.118 60 T CB 0.083 68.967 68.868 0.026 0.000 0.909 60 T HN 0.402 nan 8.240 nan 0.000 0.501 61 A N 1.036 123.873 122.820 0.028 0.000 1.854 61 A HA 0.395 4.748 4.320 0.055 0.000 0.214 61 A C 2.724 180.328 177.584 0.034 0.000 1.192 61 A CA 1.555 53.609 52.037 0.029 0.000 0.611 61 A CB -1.320 17.694 19.000 0.024 0.000 0.832 61 A HN 0.609 nan 8.150 nan 0.000 0.442 62 A N -0.444 122.395 122.820 0.033 0.000 1.972 62 A HA -0.040 4.313 4.320 0.055 0.000 0.219 62 A C 2.135 179.748 177.584 0.049 0.000 1.169 62 A CA 1.675 53.734 52.037 0.038 0.000 0.635 62 A CB -0.604 18.415 19.000 0.032 0.000 0.810 62 A HN 0.765 nan 8.150 nan 0.000 0.446 63 L N -0.154 121.096 121.223 0.046 0.000 2.093 63 L HA -0.106 4.267 4.340 0.055 0.000 0.208 63 L C 2.414 179.320 176.870 0.061 0.000 1.085 63 L CA 2.275 57.147 54.840 0.053 0.000 0.755 63 L CB -0.465 41.618 42.059 0.042 0.000 0.904 63 L HN 0.464 nan 8.230 nan 0.000 0.435 64 R N -0.950 119.582 120.500 0.052 0.000 2.083 64 R HA -0.203 4.170 4.340 0.055 0.000 0.237 64 R C 2.175 178.516 176.300 0.068 0.000 1.137 64 R CA 1.907 58.039 56.100 0.053 0.000 0.951 64 R CB -0.225 30.101 30.300 0.044 0.000 0.851 64 R HN 0.493 nan 8.270 nan 0.000 0.434 65 Q N 0.335 120.177 119.800 0.071 0.000 2.079 65 Q HA -0.190 4.183 4.340 0.055 0.000 0.200 65 Q C 1.875 177.952 176.000 0.128 0.000 0.974 65 Q CA 1.639 57.493 55.803 0.084 0.000 0.840 65 Q CB -0.228 28.551 28.738 0.068 0.000 0.898 65 Q HN 0.566 nan 8.270 nan 0.000 0.430 66 E N 0.482 120.769 120.200 0.145 0.000 2.077 66 E HA -0.184 4.199 4.350 0.055 0.000 0.193 66 E C 1.987 178.756 176.600 0.281 0.000 0.989 66 E CA 0.653 57.199 56.400 0.243 0.000 0.800 66 E CB -0.027 29.796 29.700 0.205 0.000 0.746 66 E HN 0.158 nan 8.360 nan 0.000 0.452 67 L N 0.877 122.195 121.223 0.159 0.000 2.046 67 L HA -0.160 4.213 4.340 0.055 0.000 0.208 67 L C 2.111 179.056 176.870 0.124 0.000 1.077 67 L CA 1.556 56.464 54.840 0.112 0.000 0.747 67 L CB -0.384 41.705 42.059 0.050 0.000 0.896 67 L HN 0.246 nan 8.230 nan 0.000 0.432 68 L N -0.833 120.455 121.223 0.109 0.000 2.083 68 L HA -0.185 4.187 4.340 0.055 0.000 0.209 68 L C 2.639 179.565 176.870 0.094 0.000 1.083 68 L CA 1.159 56.050 54.840 0.084 0.000 0.752 68 L CB -0.902 41.199 42.059 0.070 0.000 0.899 68 L HN 0.396 nan 8.230 nan 0.000 0.433 69 A N -0.332 122.586 122.820 0.163 0.000 1.898 69 A HA -0.250 4.103 4.320 0.055 0.000 0.216 69 A C 2.155 179.823 177.584 0.141 0.000 1.181 69 A CA 1.283 53.450 52.037 0.215 0.000 0.620 69 A CB -0.766 18.449 19.000 0.358 0.000 0.819 69 A HN 0.375 nan 8.150 nan 0.000 0.442 70 F N 0.430 120.286 119.950 -0.157 0.000 2.134 70 F HA -0.240 4.305 4.527 0.030 0.000 0.299 70 F C 2.423 178.015 175.800 -0.347 0.000 1.097 70 F CA 1.852 59.460 58.000 -0.654 0.000 1.264 70 F CB -0.396 38.109 39.000 -0.825 0.000 1.001 70 F HN 0.306 nan 8.300 nan 0.000 0.479 71 C N 0.186 119.442 119.300 -0.073 0.000 2.440 71 C HA -0.021 4.472 4.460 0.055 0.000 0.278 71 C C 3.124 178.026 174.990 -0.148 0.000 1.295 71 C CA 0.867 59.823 59.018 -0.103 0.000 1.738 71 C CB -1.795 25.941 27.740 -0.006 0.000 1.987 71 C HN 0.620 nan 8.230 nan 0.000 0.492 72 A N 0.843 123.604 122.820 -0.097 0.000 1.877 72 A HA 0.036 4.389 4.320 0.055 0.000 0.216 72 A C 2.383 179.896 177.584 -0.119 0.000 1.186 72 A CA 2.112 54.106 52.037 -0.072 0.000 0.620 72 A CB -0.925 18.067 19.000 -0.013 0.000 0.822 72 A HN 0.560 nan 8.150 nan 0.000 0.443 73 A N -0.708 122.002 122.820 -0.183 0.000 1.902 73 A HA -0.018 4.334 4.320 0.055 0.000 0.217 73 A C 2.139 179.536 177.584 -0.312 0.000 1.181 73 A CA 1.718 53.620 52.037 -0.224 0.000 0.623 73 A CB -0.565 18.286 19.000 -0.249 0.000 0.818 73 A HN 0.671 nan 8.150 nan 0.000 0.443 74 L N -1.136 119.813 121.223 -0.457 0.000 2.093 74 L HA 0.146 4.519 4.340 0.055 0.000 0.208 74 L C 1.974 178.719 176.870 -0.209 0.000 1.085 74 L CA 2.194 56.801 54.840 -0.388 0.000 0.755 74 L CB -0.625 41.161 42.059 -0.454 0.000 0.904 74 L HN 0.695 nan 8.230 nan 0.000 0.435 75 G N -0.963 107.739 108.800 -0.163 0.000 4.754 75 G HA2 -0.423 3.569 3.960 0.055 0.000 0.222 75 G HA3 -0.423 3.569 3.960 0.055 0.000 0.222 75 G C 0.182 175.032 174.900 -0.083 0.000 1.377 75 G CA 0.549 45.587 45.100 -0.103 0.000 0.942 75 G HN 0.549 nan 8.290 nan 0.000 0.671 76 D N -0.827 119.523 120.400 -0.083 0.000 2.964 76 D HA 0.622 5.294 4.640 0.055 0.000 0.234 76 D C 0.427 176.691 176.300 -0.059 0.000 1.223 76 D CA 1.245 55.206 54.000 -0.064 0.000 0.889 76 D CB 1.149 41.917 40.800 -0.053 0.000 1.609 76 D HN 1.389 nan 8.370 nan 0.000 0.523 77 G N 0.889 109.663 108.800 -0.043 0.000 2.286 77 G HA2 0.121 4.114 3.960 0.055 0.000 0.118 77 G HA3 0.121 4.114 3.960 0.055 0.000 0.118 77 G C -1.544 173.353 174.900 -0.005 0.000 1.267 77 G CA -0.159 44.927 45.100 -0.024 0.000 1.171 77 G HN 0.682 nan 8.290 nan 0.000 0.465 78 V N 1.234 121.155 119.914 0.011 0.000 2.540 78 V HA 0.766 4.919 4.120 0.055 0.000 0.302 78 V C 0.277 176.404 176.094 0.054 0.000 1.035 78 V CA 0.045 62.364 62.300 0.030 0.000 0.873 78 V CB 1.343 33.194 31.823 0.047 0.000 0.992 78 V HN 1.789 nan 8.190 nan 0.000 0.428 79 A N 4.610 127.463 122.820 0.054 0.000 2.258 79 A HA 0.667 5.020 4.320 0.055 0.000 0.316 79 A C -0.324 177.257 177.584 -0.004 0.000 1.279 79 A CA -0.565 51.534 52.037 0.104 0.000 0.876 79 A CB 0.559 19.656 19.000 0.162 0.000 1.170 79 A HN 0.751 nan 8.150 nan 0.000 0.520 80 K N 3.074 123.460 120.400 -0.024 0.000 2.240 80 K HA 0.509 4.862 4.320 0.055 0.000 0.271 80 K C -1.322 175.220 176.600 -0.096 0.000 1.018 80 K CA -0.602 55.673 56.287 -0.020 0.000 0.874 80 K CB 0.842 33.352 32.500 0.016 0.000 1.098 80 K HN 0.589 nan 8.250 nan 0.000 0.458 81 L N 6.476 127.664 121.223 -0.058 0.000 2.295 81 L HA 0.491 4.864 4.340 0.055 0.000 0.285 81 L C -1.194 175.702 176.870 0.042 0.000 1.035 81 L CA -0.186 54.612 54.840 -0.069 0.000 0.806 81 L CB 0.985 43.004 42.059 -0.067 0.000 1.214 81 L HN 0.617 nan 8.230 nan 0.000 0.426 82 I N 5.595 126.176 120.570 0.020 0.000 2.436 82 I HA 0.400 4.603 4.170 0.055 0.000 0.289 82 I C -0.906 175.241 176.117 0.050 0.000 1.010 82 I CA -0.824 60.520 61.300 0.073 0.000 1.098 82 I CB 2.046 40.062 38.000 0.027 0.000 1.266 82 I HN 0.239 nan 8.210 nan 0.000 0.434 83 V N 5.000 124.961 119.914 0.077 0.000 2.370 83 V HA 0.453 4.606 4.120 0.055 0.000 0.283 83 V C 0.333 176.468 176.094 0.069 0.000 1.023 83 V CA -0.380 61.956 62.300 0.060 0.000 0.857 83 V CB 1.716 33.574 31.823 0.058 0.000 0.985 83 V HN 0.868 nan 8.190 nan 0.000 0.443 84 T N 1.904 116.490 114.554 0.053 0.000 2.950 84 T HA 0.415 4.797 4.350 0.055 0.000 0.288 84 T C 0.845 175.579 174.700 0.056 0.000 1.035 84 T CA -0.725 61.410 62.100 0.058 0.000 1.028 84 T CB 1.678 70.571 68.868 0.043 0.000 1.109 84 T HN 0.484 nan 8.240 nan 0.000 0.514 85 R N 0.214 120.754 120.500 0.067 0.000 2.285 85 R HA 0.239 4.612 4.340 0.055 0.000 0.213 85 R C 1.335 177.667 176.300 0.053 0.000 1.068 85 R CA 1.221 57.359 56.100 0.064 0.000 1.004 85 R CB -0.982 29.368 30.300 0.083 0.000 0.873 85 R HN 1.120 nan 8.270 nan 0.000 0.467 86 G N 0.312 109.139 108.800 0.044 0.000 2.508 86 G HA2 -0.224 3.769 3.960 0.055 0.000 0.220 86 G HA3 -0.224 3.769 3.960 0.055 0.000 0.220 86 G C -1.191 173.725 174.900 0.028 0.000 1.287 86 G CA -0.442 44.676 45.100 0.030 0.000 0.916 86 G HN 0.241 nan 8.290 nan 0.000 0.574 87 E N 1.140 121.352 120.200 0.021 0.000 2.360 87 E HA 0.476 4.859 4.350 0.055 0.000 0.269 87 E C 0.803 177.419 176.600 0.026 0.000 1.022 87 E CA 0.700 57.108 56.400 0.013 0.000 0.887 87 E CB 0.859 30.564 29.700 0.008 0.000 0.990 87 E HN 1.087 nan 8.360 nan 0.000 0.426 88 G N 2.709 111.520 108.800 0.018 0.000 2.322 88 G HA2 0.385 4.378 3.960 0.055 0.000 0.309 88 G HA3 0.385 4.378 3.960 0.055 0.000 0.309 88 G C 0.746 175.665 174.900 0.032 0.000 1.121 88 G CA -0.495 44.632 45.100 0.045 0.000 0.886 88 G HN 0.374 nan 8.290 nan 0.000 0.447 89 L N 2.479 123.727 121.223 0.042 0.000 1.958 89 L HA 0.481 4.854 4.340 0.055 0.000 0.215 89 L C 2.339 179.225 176.870 0.027 0.000 1.146 89 L CA 0.347 55.204 54.840 0.028 0.000 1.182 89 L CB -0.831 41.243 42.059 0.026 0.000 1.060 89 L HN 0.358 nan 8.230 nan 0.000 0.623 90 R N -0.005 120.511 120.500 0.027 0.000 2.029 90 R HA 0.416 4.789 4.340 0.055 0.000 0.210 90 R C 1.262 177.568 176.300 0.009 0.000 1.272 90 R CA 1.035 57.141 56.100 0.009 0.000 0.998 90 R CB -1.165 29.135 30.300 0.000 0.000 0.823 90 R HN 0.700 nan 8.270 nan 0.000 0.481 91 G N -2.013 106.781 108.800 -0.010 0.000 3.340 91 G HA2 0.108 4.101 3.960 0.055 0.000 0.176 91 G HA3 0.108 4.101 3.960 0.055 0.000 0.176 91 G C 0.009 174.846 174.900 -0.105 0.000 1.103 91 G CA -0.341 44.697 45.100 -0.102 0.000 0.779 91 G HN 0.253 nan 8.290 nan 0.000 0.673 92 Y N 1.330 121.525 120.300 -0.175 0.000 2.274 92 Y HA 0.276 4.858 4.550 0.054 0.000 0.290 92 Y C 2.373 178.166 175.900 -0.179 0.000 1.145 92 Y CA 0.016 57.883 58.100 -0.388 0.000 1.203 92 Y CB -0.838 37.409 38.460 -0.355 0.000 0.984 92 Y HN 0.331 nan 8.280 nan 0.000 0.533 93 A N 2.293 125.154 122.820 0.069 0.000 2.566 93 A HA 0.099 4.452 4.320 0.055 0.000 0.245 93 A C -2.224 175.393 177.584 0.055 0.000 1.056 93 A CA -1.024 51.042 52.037 0.048 0.000 0.757 93 A CB -0.706 18.315 19.000 0.036 0.000 0.979 93 A HN 0.054 nan 8.150 nan 0.000 0.508 94 P HA 0.248 nan 4.420 nan 0.000 0.267 94 P C -2.347 174.982 177.300 0.048 0.000 1.209 94 P CA -0.618 62.515 63.100 0.055 0.000 0.763 94 P CB -0.034 31.689 31.700 0.039 0.000 0.816 95 P HA 0.078 nan 4.420 nan 0.000 0.272 95 P C 0.655 177.974 177.300 0.032 0.000 1.223 95 P CA -0.152 62.973 63.100 0.041 0.000 0.784 95 P CB 0.583 32.310 31.700 0.044 0.000 0.923 96 A N 1.714 124.549 122.820 0.025 0.000 1.845 96 A HA -0.164 4.189 4.320 0.055 0.000 0.215 96 A C 1.433 179.029 177.584 0.019 0.000 1.195 96 A CA 1.638 53.687 52.037 0.020 0.000 0.616 96 A CB -0.907 18.102 19.000 0.016 0.000 0.832 96 A HN 0.576 nan 8.150 nan 0.000 0.443 97 E N -0.108 120.103 120.200 0.019 0.000 2.663 97 E HA 0.543 4.926 4.350 0.055 0.000 0.240 97 E C -0.217 176.394 176.600 0.020 0.000 1.227 97 E CA 0.070 56.480 56.400 0.017 0.000 1.528 97 E CB -0.326 29.382 29.700 0.014 0.000 1.472 97 E HN 0.495 nan 8.360 nan 0.000 0.433 98 A N 0.804 123.638 122.820 0.024 0.000 2.477 98 A HA 0.351 4.704 4.320 0.055 0.000 0.246 98 A C 0.229 177.828 177.584 0.025 0.000 1.078 98 A CA -0.143 51.911 52.037 0.028 0.000 0.770 98 A CB 0.721 19.744 19.000 0.037 0.000 1.011 98 A HN 0.302 nan 8.150 nan 0.000 0.494 99 S N 3.433 119.147 115.700 0.023 0.000 2.448 99 S HA 0.543 5.046 4.470 0.055 0.000 0.320 99 S C -2.581 172.033 174.600 0.024 0.000 1.071 99 S CA -1.456 56.756 58.200 0.021 0.000 1.113 99 S CB 0.162 63.371 63.200 0.015 0.000 0.972 99 S HN 0.537 nan 8.310 nan 0.000 0.465 100 P HA 0.174 nan 4.420 nan 0.000 0.268 100 P C -0.565 176.751 177.300 0.027 0.000 1.205 100 P CA -0.216 62.903 63.100 0.031 0.000 0.771 100 P CB 0.429 32.149 31.700 0.033 0.000 0.858 101 R N 3.205 123.721 120.500 0.027 0.000 2.368 101 R HA 0.385 4.758 4.340 0.055 0.000 0.302 101 R C 0.159 176.473 176.300 0.024 0.000 1.002 101 R CA -0.484 55.629 56.100 0.022 0.000 0.929 101 R CB 1.169 31.480 30.300 0.017 0.000 1.073 101 R HN 0.493 nan 8.270 nan 0.000 0.464 102 R N 2.811 123.325 120.500 0.023 0.000 2.337 102 R HA 0.457 4.829 4.340 0.055 0.000 0.319 102 R C -0.369 175.937 176.300 0.011 0.000 0.954 102 R CA -0.419 55.693 56.100 0.019 0.000 0.840 102 R CB 1.028 31.346 30.300 0.030 0.000 1.164 102 R HN 0.418 nan 8.270 nan 0.000 0.472 103 I N 4.161 124.720 120.570 -0.018 0.000 2.378 103 I HA 0.340 4.543 4.170 0.055 0.000 0.291 103 I C -0.557 175.471 176.117 -0.148 0.000 0.992 103 I CA -0.496 60.780 61.300 -0.041 0.000 1.154 103 I CB 1.474 39.458 38.000 -0.026 0.000 1.315 103 I HN 0.362 nan 8.210 nan 0.000 0.448 104 L N 5.605 126.665 121.223 -0.271 0.000 2.356 104 L HA 0.576 4.949 4.340 0.055 0.000 0.277 104 L C -0.580 175.901 176.870 -0.648 0.000 0.996 104 L CA -0.190 54.208 54.840 -0.736 0.000 0.822 104 L CB 1.832 43.006 42.059 -1.475 0.000 1.256 104 L HN 0.534 nan 8.230 nan 0.000 0.413 105 S N 1.202 116.667 115.700 -0.392 0.000 2.532 105 S HA 0.744 5.247 4.470 0.055 0.000 0.299 105 S C -0.070 174.629 174.600 0.164 0.000 1.105 105 S CA -0.670 57.522 58.200 -0.014 0.000 1.018 105 S CB 2.018 65.207 63.200 -0.018 0.000 1.021 105 S HN 0.717 nan 8.310 nan 0.000 0.483 106 G N 1.173 110.161 108.800 0.313 0.000 2.417 106 G HA2 0.696 4.689 3.960 0.055 0.000 0.334 106 G HA3 0.696 4.689 3.960 0.055 0.000 0.334 106 G C -0.888 174.049 174.900 0.063 0.000 1.150 106 G CA -0.477 44.738 45.100 0.192 0.000 0.923 106 G HN 0.619 nan 8.290 nan 0.000 0.485 107 S N 0.765 116.483 115.700 0.030 0.000 2.579 107 S HA 0.660 5.163 4.470 0.055 0.000 0.272 107 S C -2.828 171.768 174.600 -0.007 0.000 1.141 107 S CA -0.622 57.582 58.200 0.006 0.000 0.843 107 S CB 2.556 65.762 63.200 0.010 0.000 1.122 107 S HN 0.406 nan 8.310 nan 0.000 0.468 108 P HA 0.290 nan 4.420 nan 0.000 0.274 108 P C -0.749 176.548 177.300 -0.005 0.000 1.246 108 P CA -0.540 62.550 63.100 -0.017 0.000 0.795 108 P CB 0.366 32.053 31.700 -0.021 0.000 1.006 109 R N 2.083 122.583 120.500 0.001 0.000 2.537 109 R HA 0.076 4.449 4.340 0.055 0.000 0.281 109 R C -1.703 174.606 176.300 0.016 0.000 0.988 109 R CA -0.731 55.385 56.100 0.026 0.000 1.077 109 R CB -0.908 29.410 30.300 0.029 0.000 0.932 109 R HN 0.475 nan 8.270 nan 0.000 0.409 110 P HA 0.091 nan 4.420 nan 0.000 0.277 110 P C -0.878 176.382 177.300 -0.067 0.000 1.271 110 P CA -0.495 62.557 63.100 -0.080 0.000 0.795 110 P CB 0.733 32.308 31.700 -0.208 0.000 1.101 111 A N 0.955 123.699 122.820 -0.127 0.000 3.215 111 A HA 0.257 4.609 4.320 0.055 0.000 0.269 111 A C -0.545 177.050 177.584 0.017 0.000 1.517 111 A CA -0.428 51.588 52.037 -0.035 0.000 1.221 111 A CB -1.550 17.425 19.000 -0.042 0.000 1.160 111 A HN 0.361 nan 8.150 nan 0.000 0.620 112 Y N 1.098 121.531 120.300 0.222 0.000 2.436 112 Y HA 0.332 4.913 4.550 0.052 0.000 0.336 112 Y C -1.901 174.128 175.900 0.214 0.000 1.049 112 Y CA -1.797 56.523 58.100 0.367 0.000 1.294 112 Y CB 0.160 38.994 38.460 0.622 0.000 1.179 112 Y HN 0.418 nan 8.280 nan 0.000 0.520 113 P HA 0.059 nan 4.420 nan 0.000 0.276 113 P C 0.492 177.769 177.300 -0.039 0.000 1.243 113 P CA -0.245 62.798 63.100 -0.094 0.000 0.768 113 P CB 1.111 32.528 31.700 -0.471 0.000 0.856 114 E N 4.258 124.472 120.200 0.023 0.000 2.204 114 E HA -0.234 4.149 4.350 0.055 0.000 0.195 114 E C 1.699 178.346 176.600 0.077 0.000 0.990 114 E CA 1.348 57.792 56.400 0.074 0.000 0.821 114 E CB -0.201 29.502 29.700 0.005 0.000 0.750 114 E HN 0.386 nan 8.360 nan 0.000 0.477 115 R N -0.667 119.808 120.500 -0.041 0.000 2.159 115 R HA -0.181 4.192 4.340 0.055 0.000 0.237 115 R C 1.574 177.877 176.300 0.004 0.000 1.131 115 R CA 1.567 57.654 56.100 -0.023 0.000 0.982 115 R CB -0.795 29.459 30.300 -0.077 0.000 0.868 115 R HN 0.300 nan 8.270 nan 0.000 0.453 116 H N 0.165 119.131 119.070 -0.174 0.000 2.357 116 H HA -0.138 4.450 4.556 0.054 0.000 0.301 116 H C 1.703 176.918 175.328 -0.188 0.000 1.082 116 H CA 1.190 56.943 56.048 -0.492 0.000 1.342 116 H CB -0.666 28.198 29.762 -1.497 0.000 1.389 116 H HN 0.402 nan 8.280 nan 0.000 0.511 117 W N 2.459 123.801 121.300 0.069 0.000 2.358 117 W HA -0.182 4.511 4.660 0.054 0.000 0.303 117 W C 2.202 178.797 176.519 0.126 0.000 1.208 117 W CA 1.949 59.448 57.345 0.256 0.000 1.274 117 W CB -0.214 29.429 29.460 0.304 0.000 1.138 117 W HN 0.322 nan 8.180 nan 0.000 0.515 118 Q N 0.001 120.051 119.800 0.416 0.000 2.062 118 Q HA -0.176 4.197 4.340 0.055 0.000 0.196 118 Q C 2.136 178.218 176.000 0.136 0.000 0.967 118 Q CA 1.706 57.682 55.803 0.289 0.000 0.832 118 Q CB -0.331 28.541 28.738 0.224 0.000 0.899 118 Q HN 0.335 nan 8.270 nan 0.000 0.442 119 Q N -0.614 119.245 119.800 0.097 0.000 2.352 119 Q HA 0.256 4.629 4.340 0.055 0.000 0.212 119 Q C 0.313 176.335 176.000 0.037 0.000 0.888 119 Q CA 0.249 56.086 55.803 0.056 0.000 0.934 119 Q CB 1.520 30.285 28.738 0.045 0.000 1.093 119 Q HN 0.468 nan 8.270 nan 0.000 0.523 120 G N 1.148 109.964 108.800 0.027 0.000 2.728 120 G HA2 -0.163 3.830 3.960 0.055 0.000 0.294 120 G HA3 -0.163 3.830 3.960 0.055 0.000 0.294 120 G C -0.486 174.373 174.900 -0.069 0.000 1.342 120 G CA -0.423 44.676 45.100 -0.001 0.000 0.866 120 G HN 0.527 nan 8.290 nan 0.000 0.534 121 V N -3.273 116.592 119.914 -0.082 0.000 3.159 121 V HA 0.942 5.095 4.120 0.055 0.000 0.308 121 V C 0.040 176.088 176.094 -0.077 0.000 1.190 121 V CA -0.474 61.719 62.300 -0.178 0.000 1.037 121 V CB 1.994 33.611 31.823 -0.345 0.000 1.060 121 V HN 1.433 nan 8.190 nan 0.000 0.437 122 R N 1.664 122.094 120.500 -0.117 0.000 2.393 122 R HA 0.713 5.086 4.340 0.055 0.000 0.310 122 R C -1.260 175.022 176.300 -0.029 0.000 0.968 122 R CA -0.730 55.330 56.100 -0.067 0.000 0.867 122 R CB 1.378 31.567 30.300 -0.186 0.000 1.124 122 R HN 0.886 nan 8.270 nan 0.000 0.450 123 L N 4.600 125.846 121.223 0.039 0.000 2.350 123 L HA 0.334 4.707 4.340 0.055 0.000 0.275 123 L C -0.035 176.870 176.870 0.058 0.000 1.099 123 L CA -0.666 54.182 54.840 0.013 0.000 0.808 123 L CB 0.739 42.799 42.059 0.001 0.000 1.149 123 L HN 0.565 nan 8.230 nan 0.000 0.442 124 F N 2.402 122.147 119.950 -0.342 0.000 2.427 124 F HA 0.392 4.952 4.527 0.054 0.000 0.352 124 F C 0.534 176.152 175.800 -0.304 0.000 1.100 124 F CA -0.752 56.921 58.000 -0.546 0.000 1.191 124 F CB 1.019 39.252 39.000 -1.277 0.000 1.128 124 F HN 0.478 nan 8.300 nan 0.000 0.533 125 A N 6.740 128.978 122.820 -0.971 0.000 2.671 125 A HA 0.326 4.679 4.320 0.055 0.000 0.306 125 A C -0.082 177.236 177.584 -0.444 0.000 1.473 125 A CA -0.473 51.256 52.037 -0.513 0.000 1.155 125 A CB -1.380 17.391 19.000 -0.383 0.000 1.123 125 A HN 0.837 nan 8.150 nan 0.000 0.545 126 C N 1.566 120.858 119.300 -0.014 0.000 2.657 126 C HA 0.128 4.621 4.460 0.055 0.000 0.420 126 C C 1.937 177.000 174.990 0.122 0.000 1.323 126 C CA -0.088 59.087 59.018 0.262 0.000 1.894 126 C CB -0.211 27.705 27.740 0.293 0.000 2.681 126 C HN 0.964 nan 8.230 nan 0.000 0.613 127 R N 0.324 120.925 120.500 0.168 0.000 2.223 127 R HA 0.020 4.393 4.340 0.055 0.000 0.198 127 R C 0.660 177.019 176.300 0.097 0.000 0.984 127 R CA 0.326 56.485 56.100 0.100 0.000 1.018 127 R CB -0.165 30.193 30.300 0.098 0.000 0.945 127 R HN 0.692 nan 8.270 nan 0.000 0.479 128 T N 2.618 117.251 114.554 0.131 0.000 2.867 128 T HA 0.071 4.454 4.350 0.055 0.000 0.297 128 T C 0.219 174.972 174.700 0.089 0.000 0.989 128 T CA 0.282 62.446 62.100 0.108 0.000 1.159 128 T CB 0.443 69.389 68.868 0.130 0.000 0.928 128 T HN -0.022 nan 8.240 nan 0.000 0.538 129 R N 2.629 123.167 120.500 0.063 0.000 2.536 129 R HA 0.432 4.805 4.340 0.055 0.000 0.279 129 R C -0.091 176.242 176.300 0.056 0.000 1.001 129 R CA -0.959 55.170 56.100 0.049 0.000 1.027 129 R CB 0.712 31.026 30.300 0.023 0.000 1.096 129 R HN 0.576 nan 8.270 nan 0.000 0.502 130 L N 2.129 123.385 121.223 0.055 0.000 2.313 130 L HA 0.272 4.645 4.340 0.055 0.000 0.282 130 L C 0.828 177.731 176.870 0.054 0.000 1.092 130 L CA -0.444 54.432 54.840 0.060 0.000 0.831 130 L CB 0.990 43.084 42.059 0.058 0.000 1.159 130 L HN 0.613 nan 8.230 nan 0.000 0.442 131 A N 4.042 126.894 122.820 0.055 0.000 2.425 131 A HA 0.191 4.544 4.320 0.055 0.000 0.242 131 A C 0.104 177.721 177.584 0.054 0.000 1.077 131 A CA -0.278 51.787 52.037 0.046 0.000 0.781 131 A CB 0.144 19.168 19.000 0.040 0.000 1.020 131 A HN 0.752 nan 8.150 nan 0.000 0.494 132 E N 0.599 120.833 120.200 0.056 0.000 2.046 132 E HA 0.327 4.709 4.350 0.055 0.000 0.279 132 E C -0.840 175.783 176.600 0.039 0.000 0.989 132 E CA -0.173 56.262 56.400 0.058 0.000 0.798 132 E CB 0.844 30.595 29.700 0.085 0.000 1.086 132 E HN 0.452 nan 8.360 nan 0.000 0.399 133 Q N 4.724 124.544 119.800 0.034 0.000 2.695 133 Q HA 0.254 4.627 4.340 0.055 0.000 0.246 133 Q C -2.460 173.549 176.000 0.014 0.000 0.961 133 Q CA -2.192 53.621 55.803 0.017 0.000 0.708 133 Q CB 1.230 29.973 28.738 0.008 0.000 1.282 133 Q HN 0.164 nan 8.270 nan 0.000 0.482 134 P HA -0.105 nan 4.420 nan 0.000 0.219 134 P C 0.698 177.999 177.300 0.001 0.000 1.146 134 P CA 1.048 64.151 63.100 0.005 0.000 0.808 134 P CB 0.265 31.965 31.700 -0.001 0.000 0.779 135 L N -1.855 119.363 121.223 -0.009 0.000 2.201 135 L HA -0.097 4.276 4.340 0.055 0.000 0.212 135 L C 2.022 178.883 176.870 -0.014 0.000 1.105 135 L CA 1.149 55.978 54.840 -0.017 0.000 0.775 135 L CB -0.555 41.484 42.059 -0.033 0.000 0.913 135 L HN 0.001 nan 8.230 nan 0.000 0.440 136 L N -0.870 120.347 121.223 -0.010 0.000 2.664 136 L HA 0.296 4.669 4.340 0.055 0.000 0.233 136 L C 1.205 178.141 176.870 0.111 0.000 1.113 136 L CA -0.525 54.322 54.840 0.011 0.000 0.896 136 L CB 0.002 41.992 42.059 -0.114 0.000 1.163 136 L HN 0.040 nan 8.230 nan 0.000 0.497 137 A N 0.417 123.278 122.820 0.068 0.000 2.546 137 A HA 0.370 4.723 4.320 0.055 0.000 0.243 137 A C 1.440 179.054 177.584 0.050 0.000 1.063 137 A CA 0.976 53.051 52.037 0.064 0.000 0.757 137 A CB -0.242 18.777 19.000 0.033 0.000 0.991 137 A HN 0.588 nan 8.150 nan 0.000 0.503 138 G N 1.238 110.061 108.800 0.037 0.000 2.299 138 G HA2 -0.216 3.777 3.960 0.055 0.000 0.237 138 G HA3 -0.216 3.777 3.960 0.055 0.000 0.237 138 G C 0.226 175.124 174.900 -0.003 0.000 1.027 138 G CA 0.263 45.364 45.100 0.002 0.000 0.619 138 G HN 0.883 nan 8.290 nan 0.000 0.513 139 L N 0.585 121.840 121.223 0.054 0.000 2.371 139 L HA 0.466 4.839 4.340 0.055 0.000 0.272 139 L C 0.951 177.793 176.870 -0.047 0.000 1.124 139 L CA -0.395 54.476 54.840 0.052 0.000 0.816 139 L CB 1.208 43.363 42.059 0.161 0.000 1.129 139 L HN 0.115 nan 8.230 nan 0.000 0.448 140 K N 2.459 122.777 120.400 -0.137 0.000 2.363 140 K HA 0.139 4.492 4.320 0.055 0.000 0.240 140 K C -0.255 176.243 176.600 -0.171 0.000 1.169 140 K CA -0.435 55.647 56.287 -0.342 0.000 1.131 140 K CB -0.206 31.959 32.500 -0.558 0.000 1.771 140 K HN 0.566 nan 8.250 nan 0.000 0.380 141 H N -0.842 118.280 119.070 0.086 0.000 2.505 141 H HA 0.152 4.741 4.556 0.055 0.000 0.358 141 H C 0.704 176.234 175.328 0.336 0.000 1.304 141 H CA -0.816 55.344 56.048 0.187 0.000 1.393 141 H CB 0.628 30.458 29.762 0.112 0.000 1.591 141 H HN 0.178 nan 8.280 nan 0.000 0.595 142 L N -0.276 121.217 121.223 0.451 0.000 2.599 142 L HA 0.092 4.464 4.340 0.055 0.000 0.230 142 L C 0.324 177.355 176.870 0.268 0.000 1.141 142 L CA 0.277 55.284 54.840 0.278 0.000 0.877 142 L CB -0.445 41.707 42.059 0.155 0.000 1.009 142 L HN 0.644 nan 8.230 nan 0.000 0.447 143 N N 1.812 120.812 118.700 0.501 0.000 2.739 143 N HA 0.076 4.849 4.740 0.055 0.000 0.266 143 N C 0.268 175.955 175.510 0.296 0.000 1.168 143 N CA -0.152 53.100 53.050 0.336 0.000 1.055 143 N CB 0.397 39.030 38.487 0.243 0.000 1.393 143 N HN 0.180 nan 8.380 nan 0.000 0.514 144 R N 1.798 122.395 120.500 0.162 0.000 2.652 144 R HA 0.160 4.533 4.340 0.055 0.000 0.372 144 R C 1.348 177.704 176.300 0.093 0.000 1.104 144 R CA -0.231 55.941 56.100 0.119 0.000 1.072 144 R CB 0.108 30.460 30.300 0.087 0.000 1.367 144 R HN 0.495 nan 8.270 nan 0.000 0.577 145 L N 0.580 121.858 121.223 0.092 0.000 2.131 145 L HA -0.170 4.203 4.340 0.055 0.000 0.210 145 L C 1.935 178.852 176.870 0.078 0.000 1.092 145 L CA 1.584 56.467 54.840 0.070 0.000 0.759 145 L CB -0.069 42.028 42.059 0.064 0.000 0.903 145 L HN 0.260 nan 8.230 nan 0.000 0.435 146 E N -0.554 119.702 120.200 0.094 0.000 2.118 146 E HA -0.279 4.103 4.350 0.055 0.000 0.195 146 E C 2.191 178.857 176.600 0.110 0.000 0.992 146 E CA 1.171 57.630 56.400 0.097 0.000 0.804 146 E CB 0.014 29.775 29.700 0.102 0.000 0.741 146 E HN 0.461 nan 8.360 nan 0.000 0.458 147 Q N 0.035 119.905 119.800 0.116 0.000 2.123 147 Q HA -0.078 4.295 4.340 0.055 0.000 0.199 147 Q C 2.244 178.312 176.000 0.114 0.000 0.966 147 Q CA 0.751 56.638 55.803 0.141 0.000 0.845 147 Q CB -0.186 28.647 28.738 0.158 0.000 0.907 147 Q HN 0.106 nan 8.270 nan 0.000 0.439 148 V N 0.472 120.431 119.914 0.074 0.000 2.295 148 V HA -0.258 3.895 4.120 0.055 0.000 0.246 148 V C 2.079 178.192 176.094 0.032 0.000 1.049 148 V CA 1.606 63.928 62.300 0.035 0.000 1.024 148 V CB -0.568 31.267 31.823 0.019 0.000 0.648 148 V HN 0.323 nan 8.190 nan 0.000 0.447 149 L N -0.045 121.210 121.223 0.053 0.000 2.046 149 L HA -0.147 4.225 4.340 0.055 0.000 0.208 149 L C 2.708 179.630 176.870 0.087 0.000 1.077 149 L CA 1.567 56.441 54.840 0.058 0.000 0.747 149 L CB -0.775 41.324 42.059 0.067 0.000 0.896 149 L HN 0.357 nan 8.230 nan 0.000 0.432 150 A N 0.051 122.949 122.820 0.131 0.000 1.898 150 A HA -0.238 4.115 4.320 0.055 0.000 0.216 150 A C 2.343 180.059 177.584 0.221 0.000 1.181 150 A CA 1.697 53.866 52.037 0.219 0.000 0.620 150 A CB -0.467 18.688 19.000 0.257 0.000 0.819 150 A HN 0.270 nan 8.150 nan 0.000 0.442 151 R N 0.340 120.891 120.500 0.085 0.000 2.096 151 R HA -0.029 4.344 4.340 0.055 0.000 0.235 151 R C 1.939 178.013 176.300 -0.376 0.000 1.127 151 R CA 1.757 57.742 56.100 -0.190 0.000 0.968 151 R CB -0.804 29.428 30.300 -0.114 0.000 0.861 151 R HN 0.392 nan 8.270 nan 0.000 0.440 152 A N 0.311 123.035 122.820 -0.160 0.000 2.172 152 A HA -0.068 4.284 4.320 0.055 0.000 0.216 152 A C 1.588 179.095 177.584 -0.129 0.000 1.154 152 A CA 1.146 53.091 52.037 -0.155 0.000 0.701 152 A CB -0.385 18.575 19.000 -0.067 0.000 0.789 152 A HN 0.527 nan 8.150 nan 0.000 0.465 153 E N -1.706 118.461 120.200 -0.055 0.000 2.347 153 E HA -0.032 4.351 4.350 0.055 0.000 0.196 153 E C 0.220 176.668 176.600 -0.254 0.000 1.008 153 E CA 0.613 56.995 56.400 -0.031 0.000 0.852 153 E CB 0.010 29.808 29.700 0.164 0.000 0.783 153 E HN 0.906 nan 8.360 nan 0.000 0.505 154 W N -0.851 120.106 121.300 -0.570 0.000 3.127 154 W HA 0.380 5.073 4.660 0.054 0.000 0.330 154 W C -0.178 176.197 176.519 -0.239 0.000 1.187 154 W CA -0.616 56.385 57.345 -0.573 0.000 1.198 154 W CB 0.686 29.517 29.460 -1.049 0.000 1.408 154 W HN -0.234 nan 8.180 nan 0.000 0.529 155 S N 0.141 115.744 115.700 -0.162 0.000 2.937 155 S HA 0.153 4.656 4.470 0.055 0.000 0.252 155 S C -0.427 174.185 174.600 0.020 0.000 1.022 155 S CA -0.337 57.746 58.200 -0.194 0.000 1.079 155 S CB -0.711 62.409 63.200 -0.134 0.000 1.035 155 S HN 0.614 nan 8.310 nan 0.000 0.594 156 D N 0.790 121.329 120.400 0.232 0.000 2.387 156 D HA 0.550 5.223 4.640 0.055 0.000 0.255 156 D C 0.836 177.328 176.300 0.319 0.000 1.081 156 D CA -0.512 53.642 54.000 0.256 0.000 0.994 156 D CB 1.759 42.734 40.800 0.293 0.000 1.127 156 D HN 0.100 nan 8.370 nan 0.000 0.513 157 A N 0.071 123.022 122.820 0.219 0.000 2.218 157 A HA 0.225 4.578 4.320 0.055 0.000 0.209 157 A C 1.873 179.556 177.584 0.165 0.000 1.168 157 A CA 0.783 52.938 52.037 0.196 0.000 0.804 157 A CB -0.568 18.508 19.000 0.127 0.000 0.834 157 A HN 0.696 nan 8.150 nan 0.000 0.482 158 G N -1.088 107.795 108.800 0.139 0.000 2.534 158 G HA2 0.080 4.073 3.960 0.055 0.000 0.217 158 G HA3 0.080 4.073 3.960 0.055 0.000 0.217 158 G C 0.278 175.030 174.900 -0.246 0.000 1.128 158 G CA 0.374 45.445 45.100 -0.047 0.000 0.784 158 G HN 0.645 nan 8.290 nan 0.000 0.542 159 H N -1.108 118.027 119.070 0.108 0.000 2.587 159 H HA 0.579 5.168 4.556 0.054 0.000 0.325 159 H C 0.789 176.214 175.328 0.162 0.000 1.012 159 H CA -0.031 56.012 56.048 -0.008 0.000 1.213 159 H CB 2.043 31.616 29.762 -0.315 0.000 1.431 159 H HN 0.037 nan 8.280 nan 0.000 0.492 160 A N 2.369 125.233 122.820 0.073 0.000 2.132 160 A HA 0.102 4.455 4.320 0.055 0.000 0.213 160 A C 0.717 178.599 177.584 0.498 0.000 1.154 160 A CA 0.763 52.849 52.037 0.082 0.000 0.753 160 A CB 0.377 18.858 19.000 -0.865 0.000 0.826 160 A HN 0.573 nan 8.150 nan 0.000 0.469 161 E N -2.435 117.968 120.200 0.339 0.000 2.447 161 E HA 0.517 4.900 4.350 0.055 0.000 0.279 161 E C -1.084 175.448 176.600 -0.114 0.000 1.053 161 E CA -0.095 56.480 56.400 0.293 0.000 0.840 161 E CB 1.592 31.340 29.700 0.080 0.000 1.409 161 E HN 0.216 nan 8.360 nan 0.000 0.461 162 G N 0.465 109.242 108.800 -0.038 0.000 2.563 162 G HA2 0.540 4.533 3.960 0.055 0.000 0.302 162 G HA3 0.540 4.533 3.960 0.055 0.000 0.302 162 G C -1.549 173.348 174.900 -0.004 0.000 1.301 162 G CA -0.562 44.434 45.100 -0.173 0.000 0.965 162 G HN 0.205 nan 8.290 nan 0.000 0.480 163 L N 1.916 123.128 121.223 -0.019 0.000 2.265 163 L HA 0.602 4.975 4.340 0.055 0.000 0.288 163 L C 0.156 177.043 176.870 0.027 0.000 1.058 163 L CA -0.399 54.433 54.840 -0.013 0.000 0.809 163 L CB 0.739 42.777 42.059 -0.036 0.000 1.179 163 L HN 0.404 nan 8.230 nan 0.000 0.429 164 M N 6.830 126.449 119.600 0.032 0.000 2.129 164 M HA 0.393 4.906 4.480 0.055 0.000 0.348 164 M C -0.841 175.472 176.300 0.022 0.000 1.116 164 M CA -0.375 54.955 55.300 0.050 0.000 1.022 164 M CB 1.232 33.873 32.600 0.068 0.000 1.599 164 M HN 0.498 nan 8.290 nan 0.000 0.449 165 L N 1.751 122.990 121.223 0.027 0.000 2.334 165 L HA 0.476 4.848 4.340 0.055 0.000 0.270 165 L C 0.179 177.067 176.870 0.030 0.000 1.018 165 L CA -1.082 53.769 54.840 0.019 0.000 0.811 165 L CB 1.288 43.356 42.059 0.015 0.000 1.271 165 L HN 0.640 nan 8.230 nan 0.000 0.443 166 D N 0.046 120.467 120.400 0.035 0.000 2.440 166 D HA 0.017 4.690 4.640 0.055 0.000 0.269 166 D C 0.800 177.119 176.300 0.033 0.000 1.249 166 D CA -0.502 53.527 54.000 0.049 0.000 1.055 166 D CB 0.686 41.529 40.800 0.072 0.000 1.104 166 D HN 0.236 nan 8.370 nan 0.000 0.561 167 V N -0.596 119.328 119.914 0.017 0.000 2.970 167 V HA -0.109 4.044 4.120 0.055 0.000 0.260 167 V C 0.850 176.802 176.094 -0.236 0.000 1.100 167 V CA 1.398 63.641 62.300 -0.094 0.000 1.122 167 V CB -1.140 30.610 31.823 -0.121 0.000 0.721 167 V HN 0.518 nan 8.190 nan 0.000 0.483 168 H N 0.865 119.938 119.070 0.005 0.000 2.538 168 H HA 0.353 4.942 4.556 0.054 0.000 0.286 168 H C 0.960 176.288 175.328 -0.001 0.000 1.035 168 H CA 0.460 56.509 56.048 0.001 0.000 1.169 168 H CB -0.155 29.606 29.762 -0.002 0.000 1.417 168 H HN 0.608 nan 8.280 nan 0.000 0.567 169 E N -0.045 120.186 120.200 0.052 0.000 2.971 169 E HA -0.262 4.121 4.350 0.055 0.000 0.278 169 E C -0.298 176.323 176.600 0.036 0.000 1.009 169 E CA 0.148 56.568 56.400 0.033 0.000 0.862 169 E CB -0.880 28.831 29.700 0.019 0.000 1.436 169 E HN 0.566 nan 8.360 nan 0.000 0.434 170 R N 0.488 121.019 120.500 0.052 0.000 2.594 170 R HA 0.277 4.650 4.340 0.055 0.000 0.272 170 R C 0.253 176.554 176.300 0.001 0.000 1.074 170 R CA -0.316 55.798 56.100 0.022 0.000 1.105 170 R CB 0.800 31.114 30.300 0.024 0.000 1.008 170 R HN -0.132 nan 8.270 nan 0.000 0.472 171 V N 3.855 123.755 119.914 -0.023 0.000 2.470 171 V HA -0.012 4.141 4.120 0.055 0.000 0.276 171 V C 0.939 177.004 176.094 -0.049 0.000 1.040 171 V CA 0.291 62.566 62.300 -0.043 0.000 1.008 171 V CB 1.250 33.031 31.823 -0.069 0.000 0.990 171 V HN 0.675 nan 8.190 nan 0.000 0.477 172 V N 4.011 123.899 119.914 -0.043 0.000 3.001 172 V HA 0.293 4.446 4.120 0.055 0.000 0.228 172 V C 0.398 176.453 176.094 -0.065 0.000 1.204 172 V CA 0.917 63.191 62.300 -0.043 0.000 1.247 172 V CB 0.659 32.474 31.823 -0.013 0.000 1.093 172 V HN 1.038 nan 8.190 nan 0.000 0.504 173 E N -1.040 119.128 120.200 -0.054 0.000 2.402 173 E HA 0.527 4.910 4.350 0.055 0.000 0.270 173 E C -0.212 176.357 176.600 -0.051 0.000 1.131 173 E CA -0.306 56.054 56.400 -0.067 0.000 0.884 173 E CB 0.842 30.510 29.700 -0.054 0.000 1.564 173 E HN 0.211 nan 8.360 nan 0.000 0.456 174 G N -0.331 108.429 108.800 -0.066 0.000 2.543 174 G HA2 0.374 4.366 3.960 0.055 0.000 0.290 174 G HA3 0.374 4.366 3.960 0.055 0.000 0.290 174 G C 0.592 175.488 174.900 -0.007 0.000 1.310 174 G CA -0.226 44.832 45.100 -0.070 0.000 1.025 174 G HN 0.293 nan 8.290 nan 0.000 0.502 175 V N -0.556 119.380 119.914 0.036 0.000 2.548 175 V HA 0.021 4.174 4.120 0.055 0.000 0.249 175 V C 1.279 177.534 176.094 0.268 0.000 1.055 175 V CA 1.798 64.225 62.300 0.211 0.000 1.065 175 V CB -0.855 31.236 31.823 0.447 0.000 0.681 175 V HN 0.667 nan 8.190 nan 0.000 0.462 176 F N -0.549 119.533 119.950 0.220 0.000 2.811 176 F HA 0.677 5.237 4.527 0.054 0.000 0.342 176 F C 0.020 175.889 175.800 0.115 0.000 1.203 176 F CA -0.440 57.670 58.000 0.183 0.000 1.173 176 F CB -0.287 38.860 39.000 0.244 0.000 1.094 176 F HN 0.044 nan 8.300 nan 0.000 0.510 177 S N -0.873 114.774 115.700 -0.089 0.000 2.615 177 S HA 0.536 5.038 4.470 0.055 0.000 0.269 177 S C -1.472 173.058 174.600 -0.116 0.000 1.161 177 S CA -0.997 57.127 58.200 -0.127 0.000 0.817 177 S CB 1.413 64.546 63.200 -0.111 0.000 1.131 177 S HN 0.236 nan 8.310 nan 0.000 0.467 178 N N -0.210 118.408 118.700 -0.137 0.000 2.495 178 N HA 0.649 5.422 4.740 0.055 0.000 0.280 178 N C -1.116 174.293 175.510 -0.168 0.000 1.168 178 N CA -0.731 52.235 53.050 -0.140 0.000 0.978 178 N CB 1.123 39.522 38.487 -0.147 0.000 1.191 178 N HN 0.653 nan 8.380 nan 0.000 0.497 179 L N 2.006 123.106 121.223 -0.206 0.000 2.322 179 L HA 0.548 4.921 4.340 0.055 0.000 0.281 179 L C -1.644 174.982 176.870 -0.407 0.000 1.014 179 L CA -0.648 54.017 54.840 -0.292 0.000 0.815 179 L CB 0.706 42.624 42.059 -0.235 0.000 1.247 179 L HN 0.307 nan 8.230 nan 0.000 0.421 180 L N 5.689 126.494 121.223 -0.696 0.000 2.354 180 L HA 0.651 5.024 4.340 0.055 0.000 0.264 180 L C -0.434 175.972 176.870 -0.774 0.000 1.008 180 L CA -0.583 53.783 54.840 -0.789 0.000 0.819 180 L CB 1.795 43.146 42.059 -1.180 0.000 1.339 180 L HN 0.683 nan 8.230 nan 0.000 0.420 181 L N -0.468 120.474 121.223 -0.467 0.000 2.409 181 L HA 0.892 5.265 4.340 0.055 0.000 0.255 181 L C -1.174 175.590 176.870 -0.176 0.000 1.027 181 L CA -0.989 53.653 54.840 -0.329 0.000 0.834 181 L CB 2.220 44.099 42.059 -0.300 0.000 1.426 181 L HN 0.153 nan 8.230 nan 0.000 0.411 182 V N 2.020 121.872 119.914 -0.104 0.000 2.384 182 V HA 0.340 4.493 4.120 0.055 0.000 0.287 182 V C 0.372 176.446 176.094 -0.034 0.000 1.020 182 V CA -0.105 62.171 62.300 -0.039 0.000 0.850 182 V CB 1.587 33.414 31.823 0.007 0.000 0.987 182 V HN 0.749 nan 8.190 nan 0.000 0.436 183 L N 2.257 123.463 121.223 -0.028 0.000 2.609 183 L HA 0.420 4.793 4.340 0.055 0.000 0.230 183 L C 0.392 177.260 176.870 -0.003 0.000 1.064 183 L CA 0.911 55.741 54.840 -0.016 0.000 0.873 183 L CB 0.542 42.585 42.059 -0.026 0.000 1.139 183 L HN 0.705 nan 8.230 nan 0.000 0.490 184 D N -1.070 119.328 120.400 -0.004 0.000 3.407 184 D HA 0.222 4.894 4.640 0.055 0.000 0.291 184 D C 0.809 177.109 176.300 0.001 0.000 1.309 184 D CA 0.605 54.606 54.000 0.001 0.000 0.747 184 D CB 0.637 41.435 40.800 -0.002 0.000 1.343 184 D HN 0.128 nan 8.370 nan 0.000 0.631 185 G N 1.333 110.135 108.800 0.004 0.000 2.230 185 G HA2 -0.329 3.664 3.960 0.055 0.000 0.270 185 G HA3 -0.329 3.664 3.960 0.055 0.000 0.270 185 G C 0.608 175.508 174.900 -0.001 0.000 0.987 185 G CA 1.010 46.112 45.100 0.003 0.000 0.664 185 G HN 0.394 nan 8.290 nan 0.000 0.539 186 T N 1.118 115.668 114.554 -0.006 0.000 2.749 186 T HA 0.466 4.849 4.350 0.055 0.000 0.295 186 T C 0.193 174.883 174.700 -0.018 0.000 0.936 186 T CA -0.371 61.721 62.100 -0.013 0.000 1.060 186 T CB 1.807 70.664 68.868 -0.018 0.000 0.904 186 T HN 0.443 nan 8.240 nan 0.000 0.500 187 L N 6.273 127.488 121.223 -0.014 0.000 2.361 187 L HA 0.444 4.817 4.340 0.055 0.000 0.278 187 L C -0.708 176.132 176.870 -0.050 0.000 1.113 187 L CA 0.087 54.916 54.840 -0.018 0.000 0.849 187 L CB 0.321 42.389 42.059 0.014 0.000 1.155 187 L HN 0.398 nan 8.230 nan 0.000 0.452 188 V N 5.518 125.380 119.914 -0.087 0.000 2.448 188 V HA 0.786 4.939 4.120 0.055 0.000 0.295 188 V C 0.094 176.103 176.094 -0.143 0.000 1.025 188 V CA -0.452 61.789 62.300 -0.098 0.000 0.859 188 V CB 1.341 33.108 31.823 -0.094 0.000 0.988 188 V HN 0.970 nan 8.190 nan 0.000 0.431 189 A N 7.016 129.764 122.820 -0.121 0.000 2.303 189 A HA 0.870 5.222 4.320 0.055 0.000 0.320 189 A C -2.782 174.734 177.584 -0.113 0.000 1.192 189 A CA -1.945 50.008 52.037 -0.139 0.000 0.821 189 A CB 1.081 20.010 19.000 -0.118 0.000 1.188 189 A HN 0.623 nan 8.150 nan 0.000 0.492 190 P HA -0.030 nan 4.420 nan 0.000 0.262 190 P C -0.422 176.835 177.300 -0.072 0.000 1.182 190 P CA 0.225 63.271 63.100 -0.090 0.000 0.761 190 P CB 0.443 32.086 31.700 -0.093 0.000 0.795 191 D N 2.996 123.362 120.400 -0.057 0.000 2.458 191 D HA -0.019 4.653 4.640 0.055 0.000 0.243 191 D C 0.362 176.639 176.300 -0.038 0.000 1.146 191 D CA 0.457 54.430 54.000 -0.046 0.000 0.877 191 D CB 0.476 41.252 40.800 -0.039 0.000 1.176 191 D HN 0.312 nan 8.370 nan 0.000 0.461 192 L N 4.341 125.543 121.223 -0.036 0.000 2.928 192 L HA 0.251 4.624 4.340 0.055 0.000 0.246 192 L C 1.870 178.732 176.870 -0.014 0.000 1.239 192 L CA -0.200 54.624 54.840 -0.026 0.000 1.035 192 L CB 0.183 42.221 42.059 -0.034 0.000 1.360 192 L HN 0.189 nan 8.230 nan 0.000 0.529 193 R N -0.151 120.341 120.500 -0.015 0.000 2.297 193 R HA 0.084 4.457 4.340 0.055 0.000 0.197 193 R C 1.718 178.018 176.300 -0.000 0.000 0.943 193 R CA 0.464 56.558 56.100 -0.009 0.000 1.038 193 R CB 0.256 30.547 30.300 -0.015 0.000 0.957 193 R HN 0.377 nan 8.270 nan 0.000 0.484 194 R N -1.019 119.484 120.500 0.004 0.000 2.250 194 R HA 0.168 4.541 4.340 0.055 0.000 0.194 194 R C 0.601 176.920 176.300 0.031 0.000 0.927 194 R CA 0.627 56.736 56.100 0.016 0.000 1.052 194 R CB 0.737 31.049 30.300 0.019 0.000 1.055 194 R HN 0.208 nan 8.270 nan 0.000 0.537 195 C N -2.836 116.482 119.300 0.030 0.000 3.249 195 C HA 0.830 5.322 4.460 0.055 0.000 0.350 195 C C 0.125 175.132 174.990 0.029 0.000 1.431 195 C CA -0.463 58.583 59.018 0.046 0.000 1.209 195 C CB 1.116 28.888 27.740 0.054 0.000 1.546 195 C HN 0.645 nan 8.230 nan 0.000 0.450 196 G N -0.624 108.196 108.800 0.035 0.000 2.661 196 G HA2 0.385 4.378 3.960 0.055 0.000 0.685 196 G HA3 0.385 4.378 3.960 0.055 0.000 0.685 196 G C -1.428 173.467 174.900 -0.009 0.000 1.298 196 G CA -0.248 44.857 45.100 0.008 0.000 0.855 196 G HN 2.042 nan 8.290 nan 0.000 0.560 197 V N 0.702 120.595 119.914 -0.035 0.000 2.409 197 V HA 0.692 4.845 4.120 0.055 0.000 0.291 197 V C 0.936 176.987 176.094 -0.073 0.000 1.020 197 V CA -0.035 62.226 62.300 -0.065 0.000 0.848 197 V CB 1.339 33.108 31.823 -0.090 0.000 0.990 197 V HN 2.092 nan 8.190 nan 0.000 0.430 198 A N 4.252 127.029 122.820 -0.072 0.000 2.545 198 A HA 0.552 4.905 4.320 0.055 0.000 0.297 198 A C 0.979 178.501 177.584 -0.103 0.000 1.340 198 A CA 0.373 52.363 52.037 -0.079 0.000 1.016 198 A CB -0.526 18.436 19.000 -0.064 0.000 1.122 198 A HN 1.090 nan 8.150 nan 0.000 0.537 199 G N 1.040 109.772 108.800 -0.113 0.000 2.544 199 G HA2 0.340 4.333 3.960 0.055 0.000 0.242 199 G HA3 0.340 4.333 3.960 0.055 0.000 0.242 199 G C 0.984 175.790 174.900 -0.157 0.000 1.247 199 G CA -0.199 44.818 45.100 -0.138 0.000 0.840 199 G HN 0.532 nan 8.290 nan 0.000 0.578 200 V N 2.180 121.973 119.914 -0.201 0.000 2.358 200 V HA -0.176 3.977 4.120 0.055 0.000 0.246 200 V C 2.729 178.702 176.094 -0.202 0.000 1.047 200 V CA 2.193 64.342 62.300 -0.251 0.000 1.035 200 V CB -0.449 31.087 31.823 -0.477 0.000 0.658 200 V HN 0.734 nan 8.190 nan 0.000 0.452 201 M N 0.162 119.641 119.600 -0.203 0.000 2.175 201 M HA -0.103 4.410 4.480 0.055 0.000 0.264 201 M C 2.167 178.375 176.300 -0.153 0.000 1.063 201 M CA 1.722 56.901 55.300 -0.203 0.000 1.119 201 M CB -0.838 31.592 32.600 -0.282 0.000 1.377 201 M HN 0.204 nan 8.290 nan 0.000 0.415 202 R N -0.226 120.191 120.500 -0.138 0.000 2.096 202 R HA -0.191 4.182 4.340 0.055 0.000 0.240 202 R C 1.968 178.216 176.300 -0.088 0.000 1.139 202 R CA 2.027 58.066 56.100 -0.103 0.000 0.952 202 R CB -0.603 29.629 30.300 -0.114 0.000 0.854 202 R HN 0.467 nan 8.270 nan 0.000 0.436 203 A N 0.641 123.402 122.820 -0.099 0.000 1.902 203 A HA -0.223 4.130 4.320 0.055 0.000 0.217 203 A C 2.014 179.554 177.584 -0.072 0.000 1.181 203 A CA 1.776 53.764 52.037 -0.082 0.000 0.623 203 A CB -0.613 18.334 19.000 -0.088 0.000 0.818 203 A HN 0.555 nan 8.150 nan 0.000 0.443 204 E N 0.296 120.444 120.200 -0.087 0.000 2.058 204 E HA -0.153 4.230 4.350 0.055 0.000 0.194 204 E C 1.833 178.394 176.600 -0.065 0.000 0.997 204 E CA 1.544 57.899 56.400 -0.075 0.000 0.801 204 E CB -0.416 29.230 29.700 -0.090 0.000 0.746 204 E HN 0.587 nan 8.360 nan 0.000 0.450 205 L N -0.042 121.140 121.223 -0.068 0.000 2.093 205 L HA -0.119 4.254 4.340 0.055 0.000 0.208 205 L C 2.572 179.431 176.870 -0.018 0.000 1.085 205 L CA 0.759 55.573 54.840 -0.043 0.000 0.755 205 L CB -0.442 41.615 42.059 -0.003 0.000 0.904 205 L HN 0.217 nan 8.230 nan 0.000 0.435 206 L N -0.203 121.006 121.223 -0.023 0.000 2.042 206 L HA -0.246 4.127 4.340 0.055 0.000 0.210 206 L C 2.667 179.523 176.870 -0.023 0.000 1.076 206 L CA 1.528 56.355 54.840 -0.022 0.000 0.749 206 L CB -0.508 41.530 42.059 -0.035 0.000 0.893 206 L HN 0.353 nan 8.230 nan 0.000 0.432 207 E N 0.465 120.648 120.200 -0.029 0.000 2.051 207 E HA -0.229 4.153 4.350 0.055 0.000 0.192 207 E C 2.362 178.950 176.600 -0.021 0.000 0.991 207 E CA 1.072 57.457 56.400 -0.025 0.000 0.799 207 E CB 0.079 29.763 29.700 -0.027 0.000 0.748 207 E HN 0.367 nan 8.360 nan 0.000 0.449 208 R N 0.043 120.528 120.500 -0.025 0.000 2.096 208 R HA -0.113 4.260 4.340 0.055 0.000 0.235 208 R C 2.400 178.687 176.300 -0.022 0.000 1.127 208 R CA 1.134 57.220 56.100 -0.024 0.000 0.968 208 R CB -0.293 29.986 30.300 -0.034 0.000 0.861 208 R HN 0.186 nan 8.270 nan 0.000 0.440 209 A N 1.047 123.855 122.820 -0.019 0.000 1.930 209 A HA -0.192 4.161 4.320 0.055 0.000 0.217 209 A C 2.042 179.619 177.584 -0.012 0.000 1.175 209 A CA 1.303 53.332 52.037 -0.013 0.000 0.627 209 A CB -0.340 18.661 19.000 0.001 0.000 0.815 209 A HN 0.406 nan 8.150 nan 0.000 0.443 210 E N -0.237 119.955 120.200 -0.013 0.000 2.106 210 E HA -0.100 4.283 4.350 0.055 0.000 0.192 210 E C 2.037 178.630 176.600 -0.011 0.000 0.984 210 E CA 0.924 57.317 56.400 -0.012 0.000 0.806 210 E CB -0.473 29.219 29.700 -0.014 0.000 0.750 210 E HN 0.484 nan 8.360 nan 0.000 0.458 211 G N 1.973 110.766 108.800 -0.011 0.000 2.507 211 G HA2 -0.254 3.739 3.960 0.055 0.000 0.221 211 G HA3 -0.254 3.739 3.960 0.055 0.000 0.221 211 G C 1.525 176.420 174.900 -0.008 0.000 1.119 211 G CA 1.258 46.353 45.100 -0.009 0.000 0.751 211 G HN 0.530 nan 8.290 nan 0.000 0.574 212 I N -3.559 117.005 120.570 -0.010 0.000 3.914 212 I HA 0.565 4.768 4.170 0.055 0.000 0.333 212 I C 1.242 177.354 176.117 -0.008 0.000 1.449 212 I CA 0.137 61.432 61.300 -0.009 0.000 1.135 212 I CB 0.153 38.146 38.000 -0.011 0.000 1.073 212 I HN 0.155 nan 8.210 nan 0.000 0.401 213 G N 1.580 110.376 108.800 -0.008 0.000 2.137 213 G HA2 -0.203 3.790 3.960 0.055 0.000 0.237 213 G HA3 -0.203 3.790 3.960 0.055 0.000 0.237 213 G C 0.018 174.914 174.900 -0.007 0.000 1.002 213 G CA 0.079 45.175 45.100 -0.007 0.000 0.702 213 G HN 0.300 nan 8.290 nan 0.000 0.515 214 V N 1.643 121.553 119.914 -0.007 0.000 2.461 214 V HA 0.403 4.555 4.120 0.055 0.000 0.275 214 V C -1.431 174.658 176.094 -0.007 0.000 1.047 214 V CA -1.405 60.892 62.300 -0.006 0.000 0.955 214 V CB 1.440 33.261 31.823 -0.003 0.000 0.988 214 V HN 0.157 nan 8.190 nan 0.000 0.471 215 P HA 0.238 nan 4.420 nan 0.000 0.267 215 P C -0.752 176.540 177.300 -0.014 0.000 1.209 215 P CA 0.154 63.248 63.100 -0.011 0.000 0.763 215 P CB 0.391 32.085 31.700 -0.010 0.000 0.816 216 L N 2.314 123.526 121.223 -0.017 0.000 2.330 216 L HA 0.872 5.245 4.340 0.055 0.000 0.271 216 L C 0.116 176.970 176.870 -0.028 0.000 1.013 216 L CA -0.943 53.883 54.840 -0.023 0.000 0.816 216 L CB 1.974 44.019 42.059 -0.024 0.000 1.287 216 L HN 0.327 nan 8.230 nan 0.000 0.435 217 A N 2.695 125.493 122.820 -0.036 0.000 2.488 217 A HA 0.750 5.103 4.320 0.055 0.000 0.298 217 A C -1.151 176.405 177.584 -0.048 0.000 1.044 217 A CA -0.399 51.615 52.037 -0.038 0.000 0.693 217 A CB 1.335 20.313 19.000 -0.037 0.000 1.272 217 A HN 0.610 nan 8.150 nan 0.000 0.402 218 I N 2.690 123.232 120.570 -0.046 0.000 2.330 218 I HA 0.621 4.824 4.170 0.055 0.000 0.289 218 I C 0.342 176.431 176.117 -0.047 0.000 1.001 218 I CA -0.293 60.977 61.300 -0.051 0.000 1.193 218 I CB 1.170 39.142 38.000 -0.048 0.000 1.345 218 I HN 0.919 nan 8.210 nan 0.000 0.461 219 R N 3.012 123.480 120.500 -0.052 0.000 2.741 219 R HA 0.437 4.809 4.340 0.055 0.000 0.274 219 R C -1.816 174.454 176.300 -0.049 0.000 1.029 219 R CA -1.082 54.991 56.100 -0.046 0.000 0.880 219 R CB 0.805 31.080 30.300 -0.042 0.000 1.264 219 R HN 0.152 nan 8.270 nan 0.000 0.465 220 D N 0.758 121.132 120.400 -0.043 0.000 2.414 220 D HA 0.307 4.980 4.640 0.055 0.000 0.242 220 D C -0.494 175.779 176.300 -0.044 0.000 1.129 220 D CA 0.082 54.057 54.000 -0.042 0.000 0.885 220 D CB 1.546 42.323 40.800 -0.038 0.000 1.198 220 D HN 0.258 nan 8.370 nan 0.000 0.437 221 V N 1.811 121.698 119.914 -0.046 0.000 2.531 221 V HA 0.285 4.437 4.120 0.055 0.000 0.301 221 V C 0.338 176.409 176.094 -0.040 0.000 1.034 221 V CA -0.814 61.455 62.300 -0.051 0.000 0.865 221 V CB 1.770 33.549 31.823 -0.075 0.000 0.995 221 V HN 0.662 nan 8.190 nan 0.000 0.424 222 S N 5.410 121.091 115.700 -0.032 0.000 2.652 222 S HA 0.416 4.918 4.470 0.055 0.000 0.270 222 S C 1.127 175.709 174.600 -0.030 0.000 1.243 222 S CA -0.683 57.504 58.200 -0.023 0.000 0.999 222 S CB 1.163 64.355 63.200 -0.013 0.000 0.973 222 S HN 0.502 nan 8.310 nan 0.000 0.544 223 M N 1.267 120.853 119.600 -0.023 0.000 2.108 223 M HA -0.107 4.406 4.480 0.055 0.000 0.261 223 M C 2.448 178.720 176.300 -0.046 0.000 1.066 223 M CA 2.100 57.380 55.300 -0.034 0.000 1.107 223 M CB -2.154 30.438 32.600 -0.015 0.000 1.356 223 M HN 0.978 nan 8.290 nan 0.000 0.406 224 A N -0.311 122.496 122.820 -0.023 0.000 1.930 224 A HA -0.164 4.188 4.320 0.055 0.000 0.217 224 A C 2.056 179.632 177.584 -0.014 0.000 1.175 224 A CA 1.609 53.637 52.037 -0.015 0.000 0.627 224 A CB -0.611 18.388 19.000 -0.002 0.000 0.815 224 A HN 0.577 nan 8.150 nan 0.000 0.443 225 E N -0.725 119.466 120.200 -0.015 0.000 2.072 225 E HA -0.165 4.218 4.350 0.055 0.000 0.191 225 E C 1.947 178.547 176.600 0.001 0.000 0.985 225 E CA 1.120 57.514 56.400 -0.009 0.000 0.801 225 E CB -0.255 29.431 29.700 -0.023 0.000 0.750 225 E HN 0.518 nan 8.360 nan 0.000 0.452 226 L N 1.123 122.335 121.223 -0.018 0.000 2.042 226 L HA -0.145 4.228 4.340 0.055 0.000 0.210 226 L C 2.205 179.183 176.870 0.180 0.000 1.076 226 L CA 2.070 56.910 54.840 0.000 0.000 0.749 226 L CB -0.560 41.471 42.059 -0.046 0.000 0.893 226 L HN 0.029 nan 8.230 nan 0.000 0.432 227 A N -1.344 121.500 122.820 0.040 0.000 2.019 227 A HA -0.170 4.183 4.320 0.055 0.000 0.219 227 A C 2.083 179.734 177.584 0.112 0.000 1.164 227 A CA 1.914 53.916 52.037 -0.059 0.000 0.644 227 A CB -1.176 17.656 19.000 -0.280 0.000 0.805 227 A HN 0.633 nan 8.150 nan 0.000 0.449 228 T N -2.813 111.813 114.554 0.120 0.000 3.163 228 T HA 0.606 4.988 4.350 0.055 0.000 0.252 228 T C 0.560 175.355 174.700 0.159 0.000 1.056 228 T CA 0.278 62.444 62.100 0.110 0.000 0.947 228 T CB -0.310 68.588 68.868 0.050 0.000 1.016 228 T HN 0.557 nan 8.240 nan 0.000 0.554 229 A N 1.477 124.450 122.820 0.255 0.000 2.407 229 A HA 0.374 4.727 4.320 0.055 0.000 0.248 229 A C 1.116 178.817 177.584 0.196 0.000 1.082 229 A CA -0.443 51.677 52.037 0.137 0.000 0.785 229 A CB 0.209 19.187 19.000 -0.036 0.000 1.020 229 A HN 0.264 nan 8.150 nan 0.000 0.489 230 D N 0.455 120.912 120.400 0.094 0.000 2.097 230 D HA -0.057 4.615 4.640 0.055 0.000 0.195 230 D C 0.630 176.996 176.300 0.110 0.000 0.989 230 D CA 2.142 56.202 54.000 0.099 0.000 0.827 230 D CB 0.157 40.986 40.800 0.050 0.000 0.966 230 D HN 0.870 nan 8.370 nan 0.000 0.456 231 E N -1.437 118.770 120.200 0.011 0.000 2.445 231 E HA 0.598 4.981 4.350 0.055 0.000 0.279 231 E C -1.376 175.081 176.600 -0.237 0.000 1.018 231 E CA -0.946 55.427 56.400 -0.045 0.000 0.816 231 E CB 2.292 32.011 29.700 0.033 0.000 1.356 231 E HN -0.239 nan 8.360 nan 0.000 0.462 232 V N 1.030 120.755 119.914 -0.315 0.000 2.888 232 V HA 0.695 4.848 4.120 0.055 0.000 0.309 232 V C -1.159 174.844 176.094 -0.152 0.000 1.114 232 V CA -0.780 61.249 62.300 -0.450 0.000 0.940 232 V CB 1.288 32.535 31.823 -0.961 0.000 1.021 232 V HN 0.744 nan 8.190 nan 0.000 0.426 233 F N 2.225 122.036 119.950 -0.232 0.000 2.662 233 F HA 0.896 5.456 4.527 0.054 0.000 0.312 233 F C -1.640 174.096 175.800 -0.106 0.000 1.113 233 F CA -1.287 56.626 58.000 -0.144 0.000 0.951 233 F CB 1.467 40.391 39.000 -0.128 0.000 1.344 233 F HN 0.293 nan 8.300 nan 0.000 0.462 234 L N 2.078 123.434 121.223 0.222 0.000 2.330 234 L HA 0.839 5.212 4.340 0.055 0.000 0.271 234 L C -0.663 176.389 176.870 0.304 0.000 1.013 234 L CA -0.887 54.039 54.840 0.142 0.000 0.816 234 L CB 2.021 44.189 42.059 0.180 0.000 1.287 234 L HN 1.073 nan 8.230 nan 0.000 0.435 235 C N 0.328 119.670 119.300 0.071 0.000 2.994 235 C HA 0.940 5.432 4.460 0.055 0.000 0.305 235 C C -0.829 173.850 174.990 -0.517 0.000 1.251 235 C CA -0.722 58.194 59.018 -0.169 0.000 1.478 235 C CB 1.218 28.922 27.740 -0.060 0.000 1.922 235 C HN 0.937 nan 8.230 nan 0.000 0.472 236 N N -0.514 117.634 118.700 -0.919 0.000 3.116 236 N HA 0.380 5.153 4.740 0.055 0.000 0.244 236 N C 0.017 175.198 175.510 -0.548 0.000 1.485 236 N CA 0.044 52.677 53.050 -0.695 0.000 0.884 236 N CB 0.829 38.928 38.487 -0.647 0.000 1.415 236 N HN 0.989 nan 8.380 nan 0.000 0.524 237 S N -1.399 114.158 115.700 -0.239 0.000 2.603 237 S HA -0.002 4.501 4.470 0.055 0.000 0.220 237 S C 0.627 175.353 174.600 0.209 0.000 0.967 237 S CA 0.419 58.635 58.200 0.027 0.000 0.920 237 S CB -0.241 63.025 63.200 0.110 0.000 0.773 237 S HN 0.527 nan 8.310 nan 0.000 0.529 238 Q N 0.929 120.737 119.800 0.013 0.000 2.287 238 Q HA 0.226 4.599 4.340 0.055 0.000 0.201 238 Q C 1.774 177.884 176.000 0.184 0.000 0.946 238 Q CA 0.984 56.872 55.803 0.142 0.000 0.868 238 Q CB -0.472 28.403 28.738 0.228 0.000 0.967 238 Q HN 0.820 nan 8.270 nan 0.000 0.516 239 F N -0.971 118.919 119.950 -0.099 0.000 2.714 239 F HA 0.546 5.107 4.527 0.057 0.000 0.294 239 F C 1.273 177.227 175.800 0.257 0.000 1.120 239 F CA 0.403 58.375 58.000 -0.047 0.000 1.398 239 F CB -0.198 38.450 39.000 -0.586 0.000 1.120 239 F HN 0.176 nan 8.300 nan 0.000 0.589 240 G N 2.055 110.827 108.800 -0.046 0.000 3.127 240 G HA2 -0.263 3.730 3.960 0.055 0.000 0.280 240 G HA3 -0.263 3.730 3.960 0.055 0.000 0.280 240 G C -0.309 174.503 174.900 -0.147 0.000 1.491 240 G CA 0.105 45.087 45.100 -0.197 0.000 1.029 240 G HN 0.406 nan 8.290 nan 0.000 0.582 241 I N -0.127 120.481 120.570 0.063 0.000 2.533 241 I HA 0.519 4.722 4.170 0.055 0.000 0.290 241 I C -1.173 175.043 176.117 0.165 0.000 1.056 241 I CA -0.635 60.627 61.300 -0.063 0.000 1.057 241 I CB 1.980 39.647 38.000 -0.554 0.000 1.240 241 I HN 0.381 nan 8.210 nan 0.000 0.423 242 W N 7.331 128.715 121.300 0.141 0.000 2.411 242 W HA 0.425 5.119 4.660 0.056 0.000 0.317 242 W C -2.557 173.948 176.519 -0.022 0.000 1.030 242 W CA -3.070 54.247 57.345 -0.046 0.000 1.239 242 W CB 0.855 30.173 29.460 -0.236 0.000 1.304 242 W HN 0.100 nan 8.180 nan 0.000 0.437 243 P HA 0.013 nan 4.420 nan 0.000 0.268 243 P C -0.191 177.162 177.300 0.089 0.000 1.205 243 P CA 0.058 63.213 63.100 0.091 0.000 0.771 243 P CB 0.905 32.615 31.700 0.016 0.000 0.858 244 V N 5.650 125.591 119.914 0.045 0.000 2.383 244 V HA 0.199 4.352 4.120 0.055 0.000 0.275 244 V C 1.450 177.617 176.094 0.122 0.000 1.036 244 V CA -0.139 62.170 62.300 0.016 0.000 0.889 244 V CB 1.112 32.848 31.823 -0.145 0.000 0.985 244 V HN 0.504 nan 8.190 nan 0.000 0.459 245 R N 3.018 123.626 120.500 0.181 0.000 2.237 245 R HA 0.525 4.897 4.340 0.055 0.000 0.195 245 R C 0.365 176.876 176.300 0.352 0.000 0.956 245 R CA 0.634 56.888 56.100 0.257 0.000 1.029 245 R CB 0.484 30.852 30.300 0.114 0.000 0.972 245 R HN 0.706 nan 8.270 nan 0.000 0.493 246 A N 0.697 123.726 122.820 0.349 0.000 2.604 246 A HA 0.651 5.004 4.320 0.055 0.000 0.295 246 A C -1.900 175.861 177.584 0.296 0.000 1.067 246 A CA -0.635 51.535 52.037 0.223 0.000 0.683 246 A CB 1.616 20.647 19.000 0.052 0.000 1.281 246 A HN 0.073 nan 8.150 nan 0.000 0.407 247 L N 1.570 122.926 121.223 0.222 0.000 2.676 247 L HA 0.572 4.945 4.340 0.055 0.000 0.262 247 L C -0.273 176.656 176.870 0.098 0.000 0.965 247 L CA 0.234 55.198 54.840 0.208 0.000 0.920 247 L CB 0.729 43.017 42.059 0.383 0.000 1.260 247 L HN 0.964 nan 8.230 nan 0.000 0.422 248 D N 1.966 122.365 120.400 -0.002 0.000 3.845 248 D HA -0.254 4.419 4.640 0.055 0.000 0.144 248 D C 0.476 176.678 176.300 -0.164 0.000 0.889 248 D CA 1.764 55.709 54.000 -0.091 0.000 1.096 248 D CB -0.049 40.682 40.800 -0.116 0.000 0.515 248 D HN 0.698 nan 8.370 nan 0.000 0.525 249 E N 0.851 120.854 120.200 -0.329 0.000 2.478 249 E HA 0.006 4.389 4.350 0.055 0.000 0.194 249 E C 0.266 176.600 176.600 -0.442 0.000 1.045 249 E CA 0.411 56.600 56.400 -0.352 0.000 0.868 249 E CB -0.187 29.312 29.700 -0.335 0.000 0.885 249 E HN 0.472 nan 8.360 nan 0.000 0.505 250 H N 0.608 119.518 119.070 -0.266 0.000 2.764 250 H HA 0.211 4.800 4.556 0.055 0.000 0.341 250 H C 0.648 175.598 175.328 -0.630 0.000 1.072 250 H CA -0.113 55.617 56.048 -0.529 0.000 1.444 250 H CB 0.961 30.298 29.762 -0.709 0.000 1.458 250 H HN -0.156 nan 8.280 nan 0.000 0.572 251 V N 0.682 120.226 119.914 -0.617 0.000 2.914 251 V HA 0.591 4.744 4.120 0.055 0.000 0.314 251 V C -1.155 174.567 176.094 -0.619 0.000 1.084 251 V CA -1.005 61.020 62.300 -0.458 0.000 0.963 251 V CB 3.122 34.833 31.823 -0.187 0.000 1.025 251 V HN 0.693 nan 8.190 nan 0.000 0.432 252 W N 0.841 122.151 121.300 0.017 0.000 3.138 252 W HA 0.575 5.268 4.660 0.056 0.000 0.331 252 W C -2.893 173.631 176.519 0.008 0.000 1.166 252 W CA -1.564 55.788 57.345 0.012 0.000 1.212 252 W CB 2.183 31.649 29.460 0.009 0.000 1.399 252 W HN 0.456 nan 8.180 nan 0.000 0.514 253 P HA 0.144 nan 4.420 nan 0.000 0.276 253 P C -0.254 177.127 177.300 0.135 0.000 1.252 253 P CA -0.361 62.821 63.100 0.136 0.000 0.802 253 P CB 0.849 32.604 31.700 0.092 0.000 1.035 254 V N 1.375 121.339 119.914 0.084 0.000 2.585 254 V HA 0.298 4.451 4.120 0.055 0.000 0.296 254 V C 1.246 177.360 176.094 0.034 0.000 1.035 254 V CA 0.547 62.876 62.300 0.049 0.000 1.084 254 V CB -0.151 31.685 31.823 0.021 0.000 0.953 254 V HN 0.754 nan 8.190 nan 0.000 0.483 255 G N 2.937 111.748 108.800 0.019 0.000 2.462 255 G HA2 0.389 4.382 3.960 0.055 0.000 0.319 255 G HA3 0.389 4.382 3.960 0.055 0.000 0.319 255 G C 0.504 175.393 174.900 -0.018 0.000 1.171 255 G CA -0.393 44.716 45.100 0.015 0.000 0.920 255 G HN 0.759 nan 8.290 nan 0.000 0.499 256 E N -0.271 119.923 120.200 -0.010 0.000 2.058 256 E HA -0.176 4.206 4.350 0.055 0.000 0.194 256 E C 2.370 178.941 176.600 -0.048 0.000 0.997 256 E CA 0.818 57.204 56.400 -0.023 0.000 0.801 256 E CB -0.072 29.624 29.700 -0.008 0.000 0.746 256 E HN 0.342 nan 8.360 nan 0.000 0.450 257 L N 1.151 122.349 121.223 -0.042 0.000 2.046 257 L HA -0.140 4.232 4.340 0.055 0.000 0.208 257 L C 2.233 179.004 176.870 -0.166 0.000 1.077 257 L CA 1.900 56.700 54.840 -0.065 0.000 0.747 257 L CB -0.780 41.271 42.059 -0.013 0.000 0.896 257 L HN 0.023 nan 8.230 nan 0.000 0.432 258 T N -0.110 114.325 114.554 -0.198 0.000 2.665 258 T HA -0.186 4.196 4.350 0.055 0.000 0.268 258 T C 2.004 176.475 174.700 -0.381 0.000 1.035 258 T CA 1.513 63.360 62.100 -0.422 0.000 1.151 258 T CB -0.207 68.496 68.868 -0.276 0.000 0.862 258 T HN 0.263 nan 8.240 nan 0.000 0.438 259 R N 1.101 121.469 120.500 -0.219 0.000 2.073 259 R HA 0.032 4.404 4.340 0.055 0.000 0.234 259 R C 2.429 178.651 176.300 -0.130 0.000 1.134 259 R CA 1.318 57.322 56.100 -0.160 0.000 0.952 259 R CB -0.665 29.591 30.300 -0.072 0.000 0.850 259 R HN 0.333 nan 8.270 nan 0.000 0.433 260 K N 0.821 121.154 120.400 -0.112 0.000 2.032 260 K HA -0.061 4.291 4.320 0.055 0.000 0.209 260 K C 2.183 178.719 176.600 -0.106 0.000 1.048 260 K CA 1.150 57.389 56.287 -0.080 0.000 0.927 260 K CB -0.266 32.195 32.500 -0.066 0.000 0.712 260 K HN 0.066 nan 8.250 nan 0.000 0.441 261 L N 0.362 121.471 121.223 -0.191 0.000 2.093 261 L HA -0.204 4.168 4.340 0.055 0.000 0.208 261 L C 2.567 179.305 176.870 -0.221 0.000 1.085 261 L CA 1.232 55.938 54.840 -0.223 0.000 0.755 261 L CB -0.450 41.401 42.059 -0.347 0.000 0.904 261 L HN 0.312 nan 8.230 nan 0.000 0.435 262 Q N 0.025 119.637 119.800 -0.312 0.000 2.061 262 Q HA -0.240 4.133 4.340 0.055 0.000 0.204 262 Q C 1.868 177.970 176.000 0.170 0.000 0.984 262 Q CA 1.809 57.453 55.803 -0.265 0.000 0.846 262 Q CB -0.141 28.276 28.738 -0.534 0.000 0.902 262 Q HN 0.484 nan 8.270 nan 0.000 0.421 263 D N 0.344 120.800 120.400 0.094 0.000 2.123 263 D HA -0.167 4.506 4.640 0.055 0.000 0.196 263 D C 1.967 178.336 176.300 0.115 0.000 0.992 263 D CA 1.123 55.204 54.000 0.135 0.000 0.833 263 D CB -0.178 40.665 40.800 0.071 0.000 0.954 263 D HN 0.302 nan 8.370 nan 0.000 0.455 264 Q N 0.031 119.865 119.800 0.057 0.000 2.061 264 Q HA -0.115 4.258 4.340 0.055 0.000 0.204 264 Q C 2.582 178.640 176.000 0.096 0.000 0.984 264 Q CA 0.816 56.650 55.803 0.051 0.000 0.846 264 Q CB -0.186 28.555 28.738 0.004 0.000 0.902 264 Q HN 0.336 nan 8.270 nan 0.000 0.421 265 L N 0.036 121.330 121.223 0.118 0.000 2.046 265 L HA -0.214 4.159 4.340 0.055 0.000 0.208 265 L C 2.703 179.780 176.870 0.344 0.000 1.077 265 L CA 1.301 56.261 54.840 0.200 0.000 0.747 265 L CB -0.403 41.727 42.059 0.120 0.000 0.896 265 L HN 0.208 nan 8.230 nan 0.000 0.432 266 R N 0.231 120.948 120.500 0.362 0.000 2.062 266 R HA -0.170 4.203 4.340 0.055 0.000 0.231 266 R C 1.970 178.357 176.300 0.145 0.000 1.136 266 R CA 1.912 58.161 56.100 0.248 0.000 0.948 266 R CB -0.121 30.325 30.300 0.242 0.000 0.845 266 R HN 0.255 nan 8.270 nan 0.000 0.430 267 D N 0.031 120.509 120.400 0.130 0.000 2.097 267 D HA -0.163 4.510 4.640 0.055 0.000 0.195 267 D C 1.440 177.787 176.300 0.078 0.000 0.989 267 D CA 1.577 55.627 54.000 0.084 0.000 0.827 267 D CB -0.343 40.500 40.800 0.072 0.000 0.966 267 D HN 0.319 nan 8.370 nan 0.000 0.456 268 D N -0.820 119.638 120.400 0.098 0.000 2.162 268 D HA 0.046 4.719 4.640 0.055 0.000 0.205 268 D C 1.514 177.874 176.300 0.100 0.000 0.964 268 D CA 0.510 54.561 54.000 0.085 0.000 0.847 268 D CB 0.268 41.114 40.800 0.077 0.000 0.988 268 D HN 0.095 nan 8.370 nan 0.000 0.480 269 L N -0.785 120.535 121.223 0.162 0.000 2.966 269 L HA 0.239 4.612 4.340 0.055 0.000 0.262 269 L C -0.099 176.810 176.870 0.066 0.000 1.165 269 L CA -0.021 54.918 54.840 0.165 0.000 0.978 269 L CB 0.655 42.911 42.059 0.328 0.000 1.337 269 L HN -0.116 nan 8.230 nan 0.000 0.563 270 D N -0.266 120.173 120.400 0.064 0.000 2.907 270 D HA -0.228 4.445 4.640 0.055 0.000 0.226 270 D C 0.134 176.342 176.300 -0.154 0.000 1.141 270 D CA 0.536 54.511 54.000 -0.041 0.000 0.779 270 D CB -1.104 39.645 40.800 -0.084 0.000 1.095 270 D HN 0.066 nan 8.370 nan 0.000 0.430 271 F N 0.000 119.938 119.950 -0.019 0.000 2.286 271 F HA 0.000 4.561 4.527 0.056 0.000 0.279 271 F CA 0.000 57.950 58.000 -0.084 0.000 1.383 271 F CB 0.000 39.087 39.000 0.145 0.000 1.145 271 F HN 0.000 nan 8.300 nan 0.000 0.574