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 3h4p_1_j DATA FIRST_RESID 7 DATA SEQUENCE TTTVGLICDD AVILATDKRA SLGNLVADKE AKKLYKIDDY IAMTIAGSVG DATA SEQUENCE DAQAIVRLLI AEAKLYKMRT GRNIPPLACA TLLSNILHSS RMFPFLTQII DATA SEQUENCE IGGYDLLEGA KLFSLDPLGG MNEEKTFTAT GSGSPIAYGV LEAGYDRDMS DATA SEQUENCE VEEGIKLALN ALKSAMERDT FSGNGISLAV ITKDGVKIFE DEEIEKILDS DATA SEQUENCE MK 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.756 174.700 0.093 0.000 1.109 7 T CA 0.000 62.161 62.100 0.102 0.000 1.349 7 T CB 0.000 68.940 68.868 0.120 0.000 0.612 8 T N 1.991 116.595 114.554 0.083 0.000 4.009 8 T HA 0.496 4.847 4.350 0.001 0.000 0.323 8 T C -0.422 174.324 174.700 0.078 0.000 0.760 8 T CA -0.109 62.040 62.100 0.082 0.000 0.987 8 T CB 0.353 69.269 68.868 0.081 0.000 1.070 8 T HN 0.584 nan 8.240 nan 0.000 0.471 9 T N 1.112 115.716 114.554 0.085 0.000 2.940 9 T HA 0.909 5.259 4.350 0.001 0.000 0.288 9 T C 0.062 174.813 174.700 0.084 0.000 1.033 9 T CA -0.742 61.405 62.100 0.077 0.000 1.033 9 T CB 1.695 70.608 68.868 0.076 0.000 1.079 9 T HN 0.843 nan 8.240 nan 0.000 0.496 10 V N -2.029 117.925 119.914 0.066 0.000 3.114 10 V HA 1.017 5.138 4.120 0.001 0.000 0.308 10 V C -0.041 176.081 176.094 0.047 0.000 1.168 10 V CA -0.893 61.440 62.300 0.055 0.000 1.015 10 V CB 1.599 33.442 31.823 0.033 0.000 1.050 10 V HN 1.495 nan 8.190 nan 0.000 0.433 11 G N 1.964 110.788 108.800 0.041 0.000 2.761 11 G HA2 0.721 4.681 3.960 0.001 0.000 0.296 11 G HA3 0.721 4.681 3.960 0.001 0.000 0.296 11 G C -1.512 173.414 174.900 0.044 0.000 1.416 11 G CA -0.378 44.745 45.100 0.039 0.000 1.105 11 G HN 1.749 nan 8.290 nan 0.000 0.565 12 L N -0.067 121.193 121.223 0.062 0.000 2.549 12 L HA 0.723 5.063 4.340 0.001 0.000 0.259 12 L C -1.308 175.642 176.870 0.135 0.000 0.934 12 L CA -1.268 53.636 54.840 0.107 0.000 0.865 12 L CB 1.901 44.047 42.059 0.145 0.000 1.352 12 L HN 0.406 nan 8.230 nan 0.000 0.410 13 I N 1.977 122.642 120.570 0.159 0.000 2.365 13 I HA 0.422 4.592 4.170 0.001 0.000 0.291 13 I C -0.647 175.580 176.117 0.183 0.000 1.004 13 I CA -0.263 61.120 61.300 0.138 0.000 1.311 13 I CB 1.505 39.553 38.000 0.080 0.000 1.401 13 I HN 0.636 nan 8.210 nan 0.000 0.491 14 C N 5.472 124.840 119.300 0.114 0.000 2.547 14 C HA 0.324 4.784 4.460 0.001 0.000 0.327 14 C C 0.272 175.289 174.990 0.046 0.000 1.076 14 C CA -0.610 58.448 59.018 0.068 0.000 1.390 14 C CB -0.365 27.407 27.740 0.053 0.000 1.918 14 C HN 1.007 nan 8.230 nan 0.000 0.438 15 D N 1.796 122.217 120.400 0.035 0.000 4.259 15 D HA -0.230 4.410 4.640 0.001 0.000 0.150 15 D C 0.802 177.142 176.300 0.065 0.000 0.731 15 D CA 2.369 56.390 54.000 0.034 0.000 1.138 15 D CB -0.609 40.200 40.800 0.015 0.000 0.540 15 D HN 0.593 nan 8.370 nan 0.000 0.507 16 D N 0.485 120.921 120.400 0.061 0.000 2.087 16 D HA 0.244 4.884 4.640 0.001 0.000 0.192 16 D C 0.915 177.314 176.300 0.165 0.000 0.993 16 D CA 2.473 56.523 54.000 0.083 0.000 0.828 16 D CB -0.150 40.661 40.800 0.019 0.000 0.968 16 D HN 0.492 nan 8.370 nan 0.000 0.448 17 A N -0.970 121.922 122.820 0.121 0.000 3.434 17 A HA 0.687 5.007 4.320 0.001 0.000 0.247 17 A C -1.340 176.312 177.584 0.114 0.000 1.075 17 A CA -0.540 51.593 52.037 0.160 0.000 0.737 17 A CB 0.891 19.936 19.000 0.074 0.000 1.412 17 A HN -0.066 nan 8.150 nan 0.000 0.691 18 V N 0.390 120.361 119.914 0.095 0.000 2.709 18 V HA 0.518 4.638 4.120 0.001 0.000 0.308 18 V C -1.168 174.958 176.094 0.054 0.000 1.062 18 V CA -0.159 62.183 62.300 0.071 0.000 0.901 18 V CB 1.323 33.183 31.823 0.061 0.000 1.003 18 V HN 0.599 nan 8.190 nan 0.000 0.425 19 I N 4.756 125.361 120.570 0.058 0.000 2.525 19 I HA 0.594 4.765 4.170 0.001 0.000 0.301 19 I C -0.207 175.935 176.117 0.042 0.000 0.992 19 I CA -0.177 61.155 61.300 0.053 0.000 1.162 19 I CB 1.471 39.515 38.000 0.073 0.000 1.332 19 I HN 0.359 nan 8.210 nan 0.000 0.458 20 L N 4.002 125.243 121.223 0.030 0.000 2.257 20 L HA 1.030 5.370 4.340 0.001 0.000 0.257 20 L C -0.485 176.406 176.870 0.035 0.000 1.033 20 L CA -0.999 53.858 54.840 0.028 0.000 0.835 20 L CB 1.978 44.044 42.059 0.012 0.000 1.398 20 L HN 0.780 nan 8.230 nan 0.000 0.429 21 A N -0.012 122.829 122.820 0.036 0.000 2.586 21 A HA 0.636 4.957 4.320 0.001 0.000 0.296 21 A C -0.676 176.931 177.584 0.037 0.000 1.040 21 A CA 0.063 52.124 52.037 0.040 0.000 0.701 21 A CB 1.523 20.555 19.000 0.052 0.000 1.277 21 A HN 0.763 nan 8.150 nan 0.000 0.413 22 T N -1.597 112.976 114.554 0.031 0.000 2.572 22 T HA 0.860 5.210 4.350 0.001 0.000 0.244 22 T C -1.437 173.284 174.700 0.036 0.000 0.860 22 T CA 0.360 62.480 62.100 0.034 0.000 1.125 22 T CB 1.705 70.586 68.868 0.021 0.000 1.491 22 T HN 1.387 nan 8.240 nan 0.000 0.532 23 D N -0.355 120.066 120.400 0.036 0.000 2.890 23 D HA 0.184 4.825 4.640 0.001 0.000 0.233 23 D C -0.615 175.702 176.300 0.028 0.000 1.306 23 D CA -0.737 53.283 54.000 0.034 0.000 0.929 23 D CB 1.590 42.416 40.800 0.044 0.000 1.512 23 D HN 0.644 nan 8.370 nan 0.000 0.568 24 K N 2.001 122.411 120.400 0.017 0.000 3.319 24 K HA -0.012 4.309 4.320 0.001 0.000 0.296 24 K C 0.494 177.103 176.600 0.016 0.000 0.916 24 K CA 0.111 56.404 56.287 0.011 0.000 1.103 24 K CB -0.134 32.367 32.500 0.002 0.000 1.142 24 K HN 0.256 nan 8.250 nan 0.000 0.416 25 R N 0.922 121.438 120.500 0.026 0.000 2.437 25 R HA 0.418 4.758 4.340 0.001 0.000 0.310 25 R C -1.328 174.991 176.300 0.033 0.000 0.955 25 R CA -0.299 55.814 56.100 0.022 0.000 0.851 25 R CB 1.286 31.598 30.300 0.020 0.000 1.161 25 R HN 0.157 nan 8.270 nan 0.000 0.446 26 A N 2.345 125.174 122.820 0.016 0.000 2.355 26 A HA 0.611 4.931 4.320 0.001 0.000 0.324 26 A C -1.049 176.526 177.584 -0.015 0.000 1.117 26 A CA -0.748 51.304 52.037 0.025 0.000 0.785 26 A CB 1.672 20.688 19.000 0.027 0.000 1.254 26 A HN 0.755 nan 8.150 nan 0.000 0.453 27 S N 1.390 117.086 115.700 -0.006 0.000 2.496 27 S HA 0.349 4.820 4.470 0.001 0.000 0.221 27 S C -0.793 173.783 174.600 -0.040 0.000 1.260 27 S CA -0.378 57.754 58.200 -0.114 0.000 1.181 27 S CB 0.671 63.705 63.200 -0.276 0.000 1.136 27 S HN 1.005 nan 8.310 nan 0.000 0.467 28 L N 4.357 125.553 121.223 -0.044 0.000 2.382 28 L HA 0.532 4.873 4.340 0.001 0.000 0.259 28 L C 1.123 177.993 176.870 -0.000 0.000 1.291 28 L CA 1.600 56.440 54.840 0.000 0.000 1.176 28 L CB -1.329 40.729 42.059 -0.003 0.000 1.373 28 L HN 1.079 nan 8.230 nan 0.000 0.426 29 G N 3.690 112.525 108.800 0.058 0.000 2.620 29 G HA2 -0.541 3.420 3.960 0.001 0.000 0.315 29 G HA3 -0.541 3.420 3.960 0.001 0.000 0.315 29 G C 0.940 175.814 174.900 -0.043 0.000 1.179 29 G CA 0.716 45.871 45.100 0.092 0.000 0.971 29 G HN 0.795 nan 8.290 nan 0.000 0.544 30 N N 0.246 118.928 118.700 -0.029 0.000 2.354 30 N HA 0.181 4.922 4.740 0.001 0.000 0.179 30 N C 1.027 176.470 175.510 -0.111 0.000 1.021 30 N CA 1.447 54.458 53.050 -0.065 0.000 0.887 30 N CB -0.073 38.405 38.487 -0.014 0.000 0.974 30 N HN 0.877 nan 8.380 nan 0.000 0.437 31 L N 1.165 122.333 121.223 -0.091 0.000 2.334 31 L HA 0.452 4.792 4.340 0.001 0.000 0.277 31 L C -0.826 175.977 176.870 -0.112 0.000 1.075 31 L CA -0.809 53.981 54.840 -0.082 0.000 0.804 31 L CB 1.477 43.509 42.059 -0.045 0.000 1.174 31 L HN -0.114 nan 8.230 nan 0.000 0.438 32 V N 5.957 125.812 119.914 -0.098 0.000 2.389 32 V HA 0.431 4.552 4.120 0.001 0.000 0.264 32 V C 1.085 177.148 176.094 -0.052 0.000 1.049 32 V CA 0.330 62.575 62.300 -0.091 0.000 0.932 32 V CB 0.022 31.796 31.823 -0.081 0.000 1.011 32 V HN 1.019 nan 8.190 nan 0.000 0.475 33 A N 3.174 125.969 122.820 -0.041 0.000 2.115 33 A HA 0.174 4.494 4.320 0.001 0.000 0.211 33 A C 0.795 178.374 177.584 -0.009 0.000 1.169 33 A CA 0.422 52.447 52.037 -0.019 0.000 0.787 33 A CB 0.150 19.144 19.000 -0.009 0.000 0.858 33 A HN 0.729 nan 8.150 nan 0.000 0.474 34 D N -0.639 119.756 120.400 -0.008 0.000 2.602 34 D HA 0.138 4.778 4.640 0.001 0.000 0.245 34 D C 0.048 176.347 176.300 -0.002 0.000 1.325 34 D CA -0.306 53.694 54.000 0.001 0.000 0.952 34 D CB 1.214 42.021 40.800 0.013 0.000 1.317 34 D HN 0.119 nan 8.370 nan 0.000 0.577 35 K N 1.965 122.363 120.400 -0.003 0.000 2.515 35 K HA -0.066 4.254 4.320 0.001 0.000 0.196 35 K C -0.348 176.252 176.600 -0.000 0.000 1.038 35 K CA 0.961 57.246 56.287 -0.004 0.000 0.967 35 K CB 0.383 32.880 32.500 -0.004 0.000 0.780 35 K HN 0.457 nan 8.250 nan 0.000 0.483 36 E N -0.286 119.916 120.200 0.003 0.000 2.639 36 E HA 0.207 4.557 4.350 0.001 0.000 0.378 36 E C -1.950 174.653 176.600 0.005 0.000 1.002 36 E CA -0.288 56.113 56.400 0.002 0.000 0.747 36 E CB 1.571 31.271 29.700 0.000 0.000 1.571 36 E HN 0.234 nan 8.360 nan 0.000 0.382 37 A N 2.973 125.798 122.820 0.008 0.000 2.343 37 A HA 0.519 4.840 4.320 0.001 0.000 0.316 37 A C -0.452 177.131 177.584 -0.001 0.000 1.104 37 A CA -0.673 51.374 52.037 0.017 0.000 0.768 37 A CB 1.143 20.165 19.000 0.037 0.000 1.213 37 A HN 0.330 nan 8.150 nan 0.000 0.456 38 K N 1.571 121.955 120.400 -0.027 0.000 2.368 38 K HA 0.266 4.586 4.320 0.001 0.000 0.282 38 K C 0.075 176.590 176.600 -0.142 0.000 1.035 38 K CA 0.192 56.390 56.287 -0.148 0.000 0.973 38 K CB 0.410 32.745 32.500 -0.275 0.000 0.957 38 K HN 0.711 nan 8.250 nan 0.000 0.474 39 K N 2.976 123.268 120.400 -0.180 0.000 2.554 39 K HA 0.122 4.443 4.320 0.001 0.000 0.211 39 K C -0.967 175.604 176.600 -0.048 0.000 1.226 39 K CA -0.308 55.975 56.287 -0.006 0.000 1.025 39 K CB 0.620 33.144 32.500 0.041 0.000 1.021 39 K HN 0.266 nan 8.250 nan 0.000 0.600 40 L N 1.246 122.302 121.223 -0.277 0.000 2.343 40 L HA 0.457 4.797 4.340 0.001 0.000 0.278 40 L C -1.710 174.958 176.870 -0.338 0.000 0.996 40 L CA -0.677 54.058 54.840 -0.174 0.000 0.831 40 L CB 0.556 42.537 42.059 -0.130 0.000 1.232 40 L HN -0.027 nan 8.230 nan 0.000 0.413 41 Y N 3.455 123.756 120.300 0.002 0.000 2.425 41 Y HA 0.490 5.040 4.550 0.001 0.000 0.344 41 Y C -0.107 175.790 175.900 -0.005 0.000 0.969 41 Y CA -0.693 57.407 58.100 0.000 0.000 1.052 41 Y CB 1.954 40.419 38.460 0.009 0.000 1.215 41 Y HN 0.463 nan 8.280 nan 0.000 0.451 42 K N 4.253 124.734 120.400 0.135 0.000 2.211 42 K HA 0.321 4.642 4.320 0.001 0.000 0.275 42 K C 0.406 177.064 176.600 0.097 0.000 1.024 42 K CA -0.401 55.933 56.287 0.078 0.000 0.887 42 K CB 0.584 33.100 32.500 0.027 0.000 1.084 42 K HN 0.801 nan 8.250 nan 0.000 0.463 43 I N -0.027 120.588 120.570 0.075 0.000 3.616 43 I HA 0.310 4.481 4.170 0.001 0.000 0.296 43 I C -0.154 175.994 176.117 0.052 0.000 1.226 43 I CA 0.535 61.868 61.300 0.055 0.000 1.394 43 I CB -0.403 37.617 38.000 0.033 0.000 1.171 43 I HN 0.589 nan 8.210 nan 0.000 0.442 44 D N 0.482 120.920 120.400 0.064 0.000 2.655 44 D HA 0.217 4.858 4.640 0.001 0.000 0.229 44 D C 0.041 176.417 176.300 0.127 0.000 1.229 44 D CA -0.359 53.693 54.000 0.087 0.000 0.807 44 D CB 1.793 42.640 40.800 0.078 0.000 1.514 44 D HN -0.104 nan 8.370 nan 0.000 0.444 45 D N 0.988 121.497 120.400 0.182 0.000 2.311 45 D HA -0.161 4.479 4.640 0.001 0.000 0.212 45 D C 0.699 177.069 176.300 0.117 0.000 0.972 45 D CA 1.326 55.429 54.000 0.173 0.000 0.887 45 D CB -0.003 40.954 40.800 0.261 0.000 0.915 45 D HN 0.516 nan 8.370 nan 0.000 0.497 46 Y N -0.759 119.561 120.300 0.034 0.000 2.500 46 Y HA 0.287 4.837 4.550 0.001 0.000 0.246 46 Y C 0.442 176.381 175.900 0.064 0.000 1.146 46 Y CA -0.547 57.588 58.100 0.058 0.000 1.230 46 Y CB 0.900 39.408 38.460 0.080 0.000 1.214 46 Y HN -0.201 nan 8.280 nan 0.000 0.526 47 I N -0.048 120.618 120.570 0.160 0.000 2.608 47 I HA 0.699 4.870 4.170 0.001 0.000 0.295 47 I C -0.446 175.714 176.117 0.072 0.000 1.049 47 I CA -0.867 60.499 61.300 0.110 0.000 1.063 47 I CB 2.077 40.131 38.000 0.090 0.000 1.248 47 I HN -0.115 nan 8.210 nan 0.000 0.424 48 A N 6.359 129.217 122.820 0.064 0.000 2.498 48 A HA 1.022 5.343 4.320 0.001 0.000 0.298 48 A C -0.763 176.864 177.584 0.071 0.000 1.075 48 A CA -0.639 51.431 52.037 0.055 0.000 0.714 48 A CB 2.003 21.013 19.000 0.016 0.000 1.299 48 A HN 0.798 nan 8.150 nan 0.000 0.407 49 M N -0.111 119.543 119.600 0.091 0.000 2.667 49 M HA 0.865 5.345 4.480 0.001 0.000 0.286 49 M C -0.695 175.679 176.300 0.124 0.000 1.270 49 M CA -0.332 55.029 55.300 0.101 0.000 0.826 49 M CB 2.296 34.951 32.600 0.093 0.000 1.743 49 M HN 0.920 nan 8.290 nan 0.000 0.460 50 T N 1.077 115.700 114.554 0.115 0.000 2.949 50 T HA 0.625 4.975 4.350 0.001 0.000 0.300 50 T C -0.620 174.157 174.700 0.127 0.000 0.988 50 T CA -0.747 61.428 62.100 0.126 0.000 0.993 50 T CB 0.499 69.416 68.868 0.082 0.000 0.984 50 T HN 0.730 nan 8.240 nan 0.000 0.442 51 I N 2.425 123.099 120.570 0.173 0.000 2.764 51 I HA 0.853 5.024 4.170 0.001 0.000 0.294 51 I C 0.236 176.421 176.117 0.113 0.000 1.045 51 I CA -0.836 60.542 61.300 0.131 0.000 1.340 51 I CB 0.649 38.736 38.000 0.145 0.000 1.436 51 I HN 0.896 nan 8.210 nan 0.000 0.567 52 A N 2.694 125.568 122.820 0.090 0.000 2.455 52 A HA 0.863 5.183 4.320 0.001 0.000 0.300 52 A C 0.195 177.826 177.584 0.078 0.000 1.040 52 A CA 0.104 52.192 52.037 0.085 0.000 0.697 52 A CB 0.897 19.942 19.000 0.076 0.000 1.265 52 A HN 1.842 nan 8.150 nan 0.000 0.407 53 G N 0.592 109.443 108.800 0.084 0.000 3.110 53 G HA2 0.055 4.016 3.960 0.001 0.000 0.238 53 G HA3 0.055 4.016 3.960 0.001 0.000 0.238 53 G C 0.655 175.607 174.900 0.085 0.000 1.647 53 G CA 0.421 45.568 45.100 0.078 0.000 1.146 53 G HN 2.108 nan 8.290 nan 0.000 0.545 54 S N 1.574 117.326 115.700 0.086 0.000 2.405 54 S HA 0.461 4.931 4.470 0.001 0.000 0.291 54 S C 1.884 176.539 174.600 0.092 0.000 1.137 54 S CA 0.455 58.708 58.200 0.089 0.000 1.061 54 S CB 0.504 63.762 63.200 0.096 0.000 1.001 54 S HN 1.610 nan 8.310 nan 0.000 0.507 55 V N 5.372 125.336 119.914 0.082 0.000 2.220 55 V HA -0.009 4.112 4.120 0.001 0.000 0.242 55 V C 2.628 178.764 176.094 0.071 0.000 1.041 55 V CA 2.020 64.368 62.300 0.081 0.000 0.990 55 V CB -1.827 30.041 31.823 0.075 0.000 0.634 55 V HN 0.794 nan 8.190 nan 0.000 0.452 56 G N -0.518 108.315 108.800 0.055 0.000 2.527 56 G HA2 -0.220 3.741 3.960 0.001 0.000 0.219 56 G HA3 -0.220 3.741 3.960 0.001 0.000 0.219 56 G C 1.078 176.004 174.900 0.043 0.000 1.117 56 G CA 1.101 46.224 45.100 0.039 0.000 0.759 56 G HN 0.605 nan 8.290 nan 0.000 0.556 57 D N 0.370 120.814 120.400 0.074 0.000 2.146 57 D HA 0.165 4.805 4.640 0.001 0.000 0.209 57 D C 2.815 179.252 176.300 0.227 0.000 0.973 57 D CA 1.113 55.196 54.000 0.139 0.000 0.860 57 D CB -0.278 40.642 40.800 0.200 0.000 1.015 57 D HN 0.191 nan 8.370 nan 0.000 0.465 58 A N 0.731 123.649 122.820 0.163 0.000 1.845 58 A HA -0.223 4.097 4.320 0.001 0.000 0.215 58 A C 1.981 179.565 177.584 0.001 0.000 1.195 58 A CA 1.450 53.539 52.037 0.087 0.000 0.616 58 A CB -0.707 18.334 19.000 0.069 0.000 0.832 58 A HN 0.117 nan 8.150 nan 0.000 0.443 59 Q N -0.664 119.128 119.800 -0.014 0.000 2.062 59 Q HA -0.400 3.940 4.340 0.001 0.000 0.216 59 Q C 2.393 178.343 176.000 -0.083 0.000 1.052 59 Q CA 2.519 58.277 55.803 -0.074 0.000 0.910 59 Q CB -1.194 27.543 28.738 -0.001 0.000 1.043 59 Q HN 0.703 nan 8.270 nan 0.000 0.425 60 A N 0.541 123.361 122.820 -0.000 0.000 1.883 60 A HA -0.166 4.155 4.320 0.001 0.000 0.217 60 A C 2.159 179.758 177.584 0.025 0.000 1.186 60 A CA 1.535 53.585 52.037 0.022 0.000 0.624 60 A CB -0.777 18.261 19.000 0.063 0.000 0.822 60 A HN 0.426 nan 8.150 nan 0.000 0.444 61 I N 0.094 120.703 120.570 0.064 0.000 2.700 61 I HA -0.218 3.952 4.170 0.001 0.000 0.261 61 I C 2.076 178.153 176.117 -0.067 0.000 1.219 61 I CA 0.836 62.143 61.300 0.012 0.000 1.463 61 I CB -0.164 37.811 38.000 -0.043 0.000 1.092 61 I HN 0.214 nan 8.210 nan 0.000 0.452 62 V N 0.606 120.444 119.914 -0.126 0.000 2.221 62 V HA -0.255 3.866 4.120 0.001 0.000 0.240 62 V C 2.407 178.427 176.094 -0.123 0.000 1.041 62 V CA 1.592 63.774 62.300 -0.197 0.000 0.991 62 V CB -0.956 30.581 31.823 -0.477 0.000 0.634 62 V HN 0.322 nan 8.190 nan 0.000 0.450 63 R N 0.429 120.860 120.500 -0.116 0.000 2.115 63 R HA -0.150 4.191 4.340 0.001 0.000 0.239 63 R C 1.807 178.088 176.300 -0.031 0.000 1.133 63 R CA 1.582 57.647 56.100 -0.058 0.000 0.935 63 R CB -0.807 29.469 30.300 -0.041 0.000 0.853 63 R HN 0.409 nan 8.270 nan 0.000 0.433 64 L N 1.898 123.109 121.223 -0.020 0.000 3.301 64 L HA -0.030 4.310 4.340 0.001 0.000 0.269 64 L C 1.467 178.329 176.870 -0.014 0.000 1.240 64 L CA 0.517 55.355 54.840 -0.003 0.000 1.038 64 L CB -0.488 41.586 42.059 0.026 0.000 1.406 64 L HN 0.397 nan 8.230 nan 0.000 0.409 65 L N -2.128 119.081 121.223 -0.023 0.000 2.126 65 L HA 0.077 4.418 4.340 0.001 0.000 0.236 65 L C 1.842 178.699 176.870 -0.022 0.000 1.151 65 L CA 0.250 55.072 54.840 -0.030 0.000 1.286 65 L CB -0.046 41.984 42.059 -0.049 0.000 2.572 65 L HN 0.010 nan 8.230 nan 0.000 0.535 66 I N 1.482 122.041 120.570 -0.020 0.000 2.286 66 I HA -0.164 4.007 4.170 0.001 0.000 0.248 66 I C 2.669 178.792 176.117 0.009 0.000 1.115 66 I CA 1.321 62.620 61.300 -0.002 0.000 1.392 66 I CB -0.692 37.311 38.000 0.004 0.000 1.065 66 I HN 0.383 nan 8.210 nan 0.000 0.418 67 A N 0.834 123.658 122.820 0.007 0.000 1.865 67 A HA -0.218 4.102 4.320 0.001 0.000 0.217 67 A C 2.276 179.874 177.584 0.023 0.000 1.191 67 A CA 1.671 53.716 52.037 0.015 0.000 0.623 67 A CB -0.558 18.448 19.000 0.010 0.000 0.826 67 A HN 0.371 nan 8.150 nan 0.000 0.444 68 E N -0.252 119.958 120.200 0.016 0.000 2.401 68 E HA -0.061 4.289 4.350 0.001 0.000 0.199 68 E C 1.983 178.607 176.600 0.040 0.000 1.023 68 E CA 0.806 57.223 56.400 0.028 0.000 0.859 68 E CB -0.235 29.471 29.700 0.010 0.000 0.780 68 E HN 0.610 nan 8.360 nan 0.000 0.523 69 A N 1.510 124.342 122.820 0.019 0.000 1.903 69 A HA -0.026 4.295 4.320 0.001 0.000 0.217 69 A C 1.198 178.817 177.584 0.058 0.000 1.387 69 A CA 0.322 52.364 52.037 0.008 0.000 0.604 69 A CB -0.291 18.707 19.000 -0.004 0.000 1.043 69 A HN 0.007 nan 8.150 nan 0.000 0.481 70 K N 0.093 120.524 120.400 0.051 0.000 2.620 70 K HA 0.219 4.539 4.320 0.001 0.000 0.234 70 K C -0.030 176.608 176.600 0.063 0.000 1.194 70 K CA 0.265 56.589 56.287 0.061 0.000 1.186 70 K CB -0.266 32.264 32.500 0.050 0.000 1.270 70 K HN 0.456 nan 8.250 nan 0.000 0.235 71 L N -1.787 119.490 121.223 0.091 0.000 1.589 71 L HA 0.017 4.358 4.340 0.001 0.000 0.161 71 L C 1.470 178.400 176.870 0.100 0.000 1.300 71 L CA -0.107 54.778 54.840 0.074 0.000 1.196 71 L CB -0.330 41.765 42.059 0.061 0.000 2.497 71 L HN 0.317 nan 8.230 nan 0.000 0.492 72 Y N 1.607 121.902 120.300 -0.008 0.000 2.193 72 Y HA -0.334 4.217 4.550 0.001 0.000 0.285 72 Y C 2.479 178.371 175.900 -0.013 0.000 1.166 72 Y CA 2.610 60.703 58.100 -0.013 0.000 1.181 72 Y CB 0.062 38.513 38.460 -0.016 0.000 0.976 72 Y HN 0.317 nan 8.280 nan 0.000 0.520 73 K N 0.175 120.764 120.400 0.315 0.000 1.987 73 K HA -0.269 4.051 4.320 0.001 0.000 0.216 73 K C 2.015 178.668 176.600 0.089 0.000 1.051 73 K CA 2.498 58.905 56.287 0.200 0.000 0.942 73 K CB -0.318 32.251 32.500 0.115 0.000 0.722 73 K HN 0.388 nan 8.250 nan 0.000 0.444 74 M N 0.342 119.975 119.600 0.056 0.000 2.067 74 M HA -0.133 4.348 4.480 0.001 0.000 0.260 74 M C 2.262 178.551 176.300 -0.018 0.000 1.069 74 M CA 1.534 56.844 55.300 0.018 0.000 1.117 74 M CB -0.451 32.160 32.600 0.018 0.000 1.334 74 M HN 0.154 nan 8.290 nan 0.000 0.407 75 R N -0.636 119.840 120.500 -0.039 0.000 2.185 75 R HA -0.131 4.209 4.340 0.001 0.000 0.247 75 R C 1.155 177.377 176.300 -0.129 0.000 1.159 75 R CA 1.545 57.593 56.100 -0.086 0.000 0.988 75 R CB -0.524 29.709 30.300 -0.112 0.000 0.871 75 R HN 0.321 nan 8.270 nan 0.000 0.458 76 T N -1.347 113.113 114.554 -0.156 0.000 4.047 76 T HA 0.291 4.642 4.350 0.001 0.000 0.286 76 T C 0.682 175.334 174.700 -0.081 0.000 0.945 76 T CA 0.519 62.515 62.100 -0.174 0.000 1.079 76 T CB 0.051 68.708 68.868 -0.351 0.000 1.094 76 T HN 0.471 nan 8.240 nan 0.000 0.492 77 G N 3.134 111.918 108.800 -0.027 0.000 4.297 77 G HA2 -0.395 3.565 3.960 0.001 0.000 0.359 77 G HA3 -0.395 3.565 3.960 0.001 0.000 0.359 77 G C 0.208 175.130 174.900 0.037 0.000 1.454 77 G CA 0.640 45.742 45.100 0.003 0.000 1.272 77 G HN 0.761 nan 8.290 nan 0.000 0.797 78 R N 2.254 122.782 120.500 0.048 0.000 2.955 78 R HA 0.035 4.376 4.340 0.001 0.000 0.334 78 R C 0.332 176.711 176.300 0.130 0.000 0.778 78 R CA 0.515 56.658 56.100 0.072 0.000 1.110 78 R CB -0.517 29.853 30.300 0.118 0.000 0.889 78 R HN 0.547 nan 8.270 nan 0.000 0.396 79 N N 4.441 123.132 118.700 -0.016 0.000 2.301 79 N HA -0.107 4.634 4.740 0.001 0.000 0.267 79 N C 0.006 175.458 175.510 -0.096 0.000 1.304 79 N CA 0.324 53.351 53.050 -0.039 0.000 0.851 79 N CB 0.286 38.677 38.487 -0.159 0.000 1.070 79 N HN 0.314 nan 8.380 nan 0.000 0.483 80 I N 2.418 122.845 120.570 -0.238 0.000 3.450 80 I HA -0.152 4.018 4.170 0.001 0.000 0.336 80 I C -1.987 173.928 176.117 -0.337 0.000 1.252 80 I CA -0.324 60.564 61.300 -0.686 0.000 1.427 80 I CB -1.078 36.562 38.000 -0.600 0.000 1.367 80 I HN 0.301 nan 8.210 nan 0.000 0.485 81 P HA 0.069 nan 4.420 nan 0.000 0.271 81 P C -1.686 175.554 177.300 -0.100 0.000 1.216 81 P CA -1.175 61.853 63.100 -0.119 0.000 0.771 81 P CB 0.258 31.917 31.700 -0.067 0.000 0.864 82 P HA -0.176 nan 4.420 nan 0.000 0.213 82 P C 1.187 178.470 177.300 -0.029 0.000 1.170 82 P CA 1.841 64.976 63.100 0.058 0.000 0.902 82 P CB -0.319 31.503 31.700 0.203 0.000 0.789 83 L N -4.303 116.935 121.223 0.026 0.000 2.675 83 L HA 0.294 4.635 4.340 0.001 0.000 0.238 83 L C 2.008 178.709 176.870 -0.283 0.000 1.155 83 L CA 0.989 55.682 54.840 -0.244 0.000 0.881 83 L CB -1.072 41.086 42.059 0.165 0.000 1.008 83 L HN -0.111 nan 8.230 nan 0.000 0.443 84 A N -0.662 122.035 122.820 -0.205 0.000 1.993 84 A HA 0.002 4.322 4.320 0.001 0.000 0.202 84 A C 2.217 179.680 177.584 -0.202 0.000 1.461 84 A CA 0.537 52.471 52.037 -0.172 0.000 0.824 84 A CB -1.017 17.903 19.000 -0.134 0.000 1.024 84 A HN 0.423 nan 8.150 nan 0.000 0.507 85 C N 0.454 119.619 119.300 -0.225 0.000 2.363 85 C HA -0.171 4.290 4.460 0.001 0.000 0.274 85 C C 3.039 177.907 174.990 -0.204 0.000 1.183 85 C CA 2.129 61.025 59.018 -0.204 0.000 1.771 85 C CB -1.326 26.313 27.740 -0.168 0.000 2.059 85 C HN 0.677 nan 8.230 nan 0.000 0.455 86 A N -0.451 122.192 122.820 -0.295 0.000 1.865 86 A HA -0.177 4.144 4.320 0.001 0.000 0.217 86 A C 2.178 179.575 177.584 -0.313 0.000 1.191 86 A CA 2.692 54.493 52.037 -0.394 0.000 0.623 86 A CB -1.405 17.036 19.000 -0.932 0.000 0.826 86 A HN 0.699 nan 8.150 nan 0.000 0.444 87 T N 0.023 114.395 114.554 -0.303 0.000 3.215 87 T HA 0.127 4.477 4.350 0.001 0.000 0.254 87 T C 1.365 175.979 174.700 -0.144 0.000 1.149 87 T CA 0.584 62.556 62.100 -0.213 0.000 1.042 87 T CB -0.132 68.624 68.868 -0.187 0.000 0.966 87 T HN 0.203 nan 8.240 nan 0.000 0.534 88 L N 0.962 122.100 121.223 -0.142 0.000 1.993 88 L HA 0.155 4.495 4.340 0.001 0.000 0.206 88 L C 2.278 179.086 176.870 -0.103 0.000 1.074 88 L CA 1.507 56.286 54.840 -0.102 0.000 0.746 88 L CB -0.654 41.348 42.059 -0.095 0.000 0.896 88 L HN 0.229 nan 8.230 nan 0.000 0.435 89 L N -1.077 120.073 121.223 -0.122 0.000 2.081 89 L HA -0.304 4.037 4.340 0.001 0.000 0.212 89 L C 2.744 179.542 176.870 -0.120 0.000 1.080 89 L CA 1.719 56.483 54.840 -0.127 0.000 0.754 89 L CB -0.604 41.378 42.059 -0.128 0.000 0.893 89 L HN 0.483 nan 8.230 nan 0.000 0.433 90 S N -0.104 115.525 115.700 -0.117 0.000 2.387 90 S HA -0.224 4.246 4.470 0.001 0.000 0.230 90 S C 1.764 176.327 174.600 -0.060 0.000 1.035 90 S CA 1.851 59.994 58.200 -0.094 0.000 1.014 90 S CB -0.173 62.961 63.200 -0.110 0.000 0.836 90 S HN 0.476 nan 8.310 nan 0.000 0.466 91 N N 0.829 119.492 118.700 -0.061 0.000 2.220 91 N HA 0.150 4.891 4.740 0.001 0.000 0.182 91 N C 1.866 177.371 175.510 -0.008 0.000 1.023 91 N CA 1.347 54.386 53.050 -0.019 0.000 0.856 91 N CB -0.442 38.025 38.487 -0.034 0.000 0.997 91 N HN 0.456 nan 8.380 nan 0.000 0.429 92 I N 1.375 121.913 120.570 -0.053 0.000 2.248 92 I HA -0.259 3.912 4.170 0.001 0.000 0.248 92 I C 2.099 178.150 176.117 -0.110 0.000 1.107 92 I CA 0.747 62.004 61.300 -0.071 0.000 1.373 92 I CB -0.149 37.795 38.000 -0.093 0.000 1.055 92 I HN 0.115 nan 8.210 nan 0.000 0.418 93 L N 0.248 121.379 121.223 -0.154 0.000 1.973 93 L HA -0.263 4.077 4.340 0.001 0.000 0.208 93 L C 2.701 179.546 176.870 -0.041 0.000 1.073 93 L CA 2.093 56.806 54.840 -0.211 0.000 0.746 93 L CB -1.795 40.160 42.059 -0.173 0.000 0.891 93 L HN 0.437 nan 8.230 nan 0.000 0.433 94 H N -0.003 119.024 119.070 -0.072 0.000 2.518 94 H HA -0.107 4.450 4.556 0.001 0.000 0.289 94 H C 2.080 177.401 175.328 -0.010 0.000 1.051 94 H CA 1.367 57.401 56.048 -0.025 0.000 1.280 94 H CB 0.433 30.177 29.762 -0.029 0.000 1.380 94 H HN 0.438 nan 8.280 nan 0.000 0.566 95 S N -0.523 115.136 115.700 -0.067 0.000 2.419 95 S HA -0.074 4.397 4.470 0.001 0.000 0.235 95 S C 1.627 176.085 174.600 -0.237 0.000 1.019 95 S CA 1.013 59.120 58.200 -0.156 0.000 0.982 95 S CB -0.112 63.018 63.200 -0.117 0.000 0.789 95 S HN 0.222 nan 8.310 nan 0.000 0.490 96 S N 1.575 117.218 115.700 -0.095 0.000 2.484 96 S HA 0.305 4.776 4.470 0.001 0.000 0.242 96 S C 1.254 175.939 174.600 0.143 0.000 1.158 96 S CA -0.725 57.505 58.200 0.050 0.000 1.162 96 S CB 0.305 63.647 63.200 0.236 0.000 0.850 96 S HN 0.730 nan 8.310 nan 0.000 0.477 97 R N 0.760 121.245 120.500 -0.024 0.000 2.066 97 R HA 0.201 4.542 4.340 0.001 0.000 0.224 97 R C 1.822 178.162 176.300 0.066 0.000 1.122 97 R CA 0.866 56.963 56.100 -0.005 0.000 0.974 97 R CB -0.507 29.712 30.300 -0.136 0.000 0.871 97 R HN 0.281 nan 8.270 nan 0.000 0.435 98 M N 0.285 119.936 119.600 0.085 0.000 2.426 98 M HA -0.012 4.468 4.480 0.001 0.000 0.261 98 M C -0.291 176.150 176.300 0.236 0.000 1.068 98 M CA 1.292 56.702 55.300 0.184 0.000 1.066 98 M CB 0.013 32.782 32.600 0.281 0.000 1.399 98 M HN 0.035 nan 8.290 nan 0.000 0.449 99 F N -0.920 119.011 119.950 -0.032 0.000 2.598 99 F HA 0.367 4.894 4.527 0.001 0.000 0.327 99 F C -1.718 174.082 175.800 -0.001 0.000 1.057 99 F CA -2.645 55.343 58.000 -0.021 0.000 0.957 99 F CB 0.413 39.402 39.000 -0.018 0.000 1.278 99 F HN -0.261 nan 8.300 nan 0.000 0.484 100 P HA -0.061 nan 4.420 nan 0.000 0.285 100 P C 0.022 177.388 177.300 0.110 0.000 1.521 100 P CA 0.533 63.676 63.100 0.071 0.000 0.792 100 P CB -0.644 31.052 31.700 -0.006 0.000 1.613 101 F N 2.075 122.072 119.950 0.079 0.000 2.472 101 F HA 0.287 4.815 4.527 0.001 0.000 0.312 101 F C 0.993 176.812 175.800 0.032 0.000 1.256 101 F CA -0.093 57.935 58.000 0.048 0.000 1.275 101 F CB 0.413 39.430 39.000 0.028 0.000 1.228 101 F HN -0.087 nan 8.300 nan 0.000 0.567 102 L N 0.027 121.653 121.223 0.672 0.000 3.079 102 L HA 0.637 4.977 4.340 0.001 0.000 0.278 102 L C -0.818 176.175 176.870 0.205 0.000 1.026 102 L CA -0.387 54.624 54.840 0.285 0.000 0.963 102 L CB 0.988 43.151 42.059 0.174 0.000 1.526 102 L HN 0.711 nan 8.230 nan 0.000 0.397 103 T N -0.034 114.577 114.554 0.094 0.000 2.969 103 T HA 0.037 4.388 4.350 0.001 0.000 0.344 103 T C -0.646 174.067 174.700 0.022 0.000 1.610 103 T CA -0.199 61.939 62.100 0.064 0.000 1.228 103 T CB -0.047 68.873 68.868 0.088 0.000 2.125 103 T HN 1.043 nan 8.240 nan 0.000 0.530 104 Q N 0.881 120.701 119.800 0.032 0.000 2.335 104 Q HA 0.815 5.155 4.340 0.001 0.000 0.180 104 Q C 0.386 176.401 176.000 0.024 0.000 1.101 104 Q CA -0.423 55.397 55.803 0.028 0.000 1.165 104 Q CB 0.602 29.366 28.738 0.042 0.000 1.220 104 Q HN 0.738 nan 8.270 nan 0.000 0.626 105 I N 0.045 120.637 120.570 0.038 0.000 2.367 105 I HA 0.036 4.207 4.170 0.001 0.000 0.311 105 I C -1.749 174.404 176.117 0.059 0.000 2.157 105 I CA -0.215 61.110 61.300 0.042 0.000 1.006 105 I CB 0.949 38.955 38.000 0.010 0.000 1.765 105 I HN 0.460 nan 8.210 nan 0.000 0.589 106 I N 6.686 127.300 120.570 0.073 0.000 2.512 106 I HA 0.520 4.690 4.170 0.001 0.000 0.287 106 I C -0.334 175.840 176.117 0.096 0.000 1.069 106 I CA -0.667 60.685 61.300 0.086 0.000 1.056 106 I CB 1.847 39.892 38.000 0.076 0.000 1.229 106 I HN 0.264 nan 8.210 nan 0.000 0.429 107 I N 1.931 122.582 120.570 0.135 0.000 2.460 107 I HA 0.952 5.123 4.170 0.001 0.000 0.298 107 I C -0.036 176.178 176.117 0.163 0.000 0.989 107 I CA -0.578 60.809 61.300 0.144 0.000 1.173 107 I CB 1.950 40.033 38.000 0.138 0.000 1.338 107 I HN 0.663 nan 8.210 nan 0.000 0.456 108 G N 2.994 111.865 108.800 0.117 0.000 2.733 108 G HA2 0.676 4.637 3.960 0.001 0.000 0.289 108 G HA3 0.676 4.637 3.960 0.001 0.000 0.289 108 G C -0.882 174.074 174.900 0.094 0.000 1.473 108 G CA -0.641 44.508 45.100 0.082 0.000 1.123 108 G HN 1.121 nan 8.290 nan 0.000 0.544 109 G N -0.082 108.784 108.800 0.111 0.000 2.698 109 G HA2 0.494 4.455 3.960 0.001 0.000 0.293 109 G HA3 0.494 4.455 3.960 0.001 0.000 0.293 109 G C -2.059 172.948 174.900 0.178 0.000 1.437 109 G CA -0.779 44.410 45.100 0.149 0.000 0.852 109 G HN 0.560 nan 8.290 nan 0.000 0.499 110 Y N 1.742 122.113 120.300 0.118 0.000 2.425 110 Y HA 0.335 4.886 4.550 0.001 0.000 0.347 110 Y C 0.463 176.462 175.900 0.166 0.000 0.976 110 Y CA -0.626 57.550 58.100 0.128 0.000 1.190 110 Y CB 1.002 39.541 38.460 0.130 0.000 1.136 110 Y HN 0.472 nan 8.280 nan 0.000 0.517 111 D N 5.174 125.485 120.400 -0.150 0.000 2.389 111 D HA -0.011 4.629 4.640 0.001 0.000 0.247 111 D C 1.240 177.524 176.300 -0.028 0.000 1.128 111 D CA 0.178 54.141 54.000 -0.061 0.000 0.884 111 D CB 1.118 41.867 40.800 -0.084 0.000 1.194 111 D HN 0.834 nan 8.370 nan 0.000 0.441 112 L N 3.078 124.308 121.223 0.012 0.000 2.082 112 L HA -0.277 4.064 4.340 0.001 0.000 0.223 112 L C 2.203 179.107 176.870 0.056 0.000 1.086 112 L CA 1.879 56.732 54.840 0.022 0.000 0.793 112 L CB -0.761 41.275 42.059 -0.038 0.000 0.896 112 L HN 0.602 nan 8.230 nan 0.000 0.441 113 L N -5.307 115.916 121.223 -0.000 0.000 2.678 113 L HA 0.232 4.573 4.340 0.001 0.000 0.211 113 L C 2.092 178.928 176.870 -0.056 0.000 1.043 113 L CA 0.131 54.972 54.840 0.001 0.000 0.881 113 L CB -0.456 41.608 42.059 0.007 0.000 1.361 113 L HN -0.098 nan 8.230 nan 0.000 0.484 114 E N 1.431 121.582 120.200 -0.081 0.000 2.267 114 E HA 0.077 4.428 4.350 0.001 0.000 0.197 114 E C 1.229 177.721 176.600 -0.180 0.000 0.998 114 E CA 1.097 57.441 56.400 -0.095 0.000 0.830 114 E CB -0.095 29.564 29.700 -0.068 0.000 0.751 114 E HN 0.754 nan 8.360 nan 0.000 0.491 115 G N 0.552 109.130 108.800 -0.370 0.000 2.659 115 G HA2 -0.095 3.866 3.960 0.001 0.000 0.214 115 G HA3 -0.095 3.866 3.960 0.001 0.000 0.214 115 G C -0.826 173.501 174.900 -0.956 0.000 1.191 115 G CA -0.347 44.315 45.100 -0.730 0.000 1.141 115 G HN 0.458 nan 8.290 nan 0.000 0.581 116 A N 0.439 122.981 122.820 -0.464 0.000 2.305 116 A HA 0.781 5.101 4.320 0.001 0.000 0.322 116 A C -0.133 177.357 177.584 -0.157 0.000 1.187 116 A CA -0.099 51.818 52.037 -0.200 0.000 0.825 116 A CB 1.157 20.175 19.000 0.030 0.000 1.164 116 A HN 0.612 nan 8.150 nan 0.000 0.498 117 K N 1.047 121.367 120.400 -0.134 0.000 2.426 117 K HA 0.648 4.968 4.320 0.001 0.000 0.251 117 K C -1.929 174.489 176.600 -0.304 0.000 0.941 117 K CA -0.696 55.433 56.287 -0.263 0.000 0.808 117 K CB 2.205 34.606 32.500 -0.164 0.000 1.265 117 K HN 0.526 nan 8.250 nan 0.000 0.432 118 L N 2.956 123.846 121.223 -0.555 0.000 2.504 118 L HA 0.492 4.832 4.340 0.001 0.000 0.265 118 L C -1.917 174.655 176.870 -0.497 0.000 0.975 118 L CA -0.340 54.277 54.840 -0.371 0.000 0.864 118 L CB 0.633 42.577 42.059 -0.192 0.000 1.212 118 L HN 0.434 nan 8.230 nan 0.000 0.416 119 F N 2.531 122.475 119.950 -0.009 0.000 2.467 119 F HA 0.632 5.159 4.527 0.001 0.000 0.336 119 F C 0.721 176.515 175.800 -0.011 0.000 1.123 119 F CA -0.391 57.599 58.000 -0.017 0.000 0.964 119 F CB 2.180 41.166 39.000 -0.023 0.000 1.136 119 F HN 0.448 nan 8.300 nan 0.000 0.447 120 S N 3.090 118.893 115.700 0.171 0.000 2.617 120 S HA 0.840 5.311 4.470 0.001 0.000 0.283 120 S C -1.315 173.335 174.600 0.084 0.000 1.189 120 S CA -0.360 57.900 58.200 0.100 0.000 1.036 120 S CB 0.822 64.060 63.200 0.064 0.000 1.014 120 S HN 0.497 nan 8.310 nan 0.000 0.522 121 L N 4.002 125.255 121.223 0.050 0.000 2.526 121 L HA 0.504 4.845 4.340 0.001 0.000 0.263 121 L C -1.411 175.461 176.870 0.003 0.000 0.943 121 L CA -0.409 54.441 54.840 0.017 0.000 0.859 121 L CB 2.111 44.171 42.059 0.001 0.000 1.313 121 L HN 0.874 nan 8.230 nan 0.000 0.406 122 D N 3.701 124.096 120.400 -0.008 0.000 2.269 122 D HA 0.553 5.193 4.640 0.001 0.000 0.244 122 D C -2.406 173.883 176.300 -0.020 0.000 0.992 122 D CA -2.112 51.884 54.000 -0.007 0.000 0.894 122 D CB 2.067 42.868 40.800 0.001 0.000 1.248 122 D HN 0.206 nan 8.370 nan 0.000 0.468 123 P HA 0.005 nan 4.420 nan 0.000 0.225 123 P C 1.314 178.613 177.300 -0.002 0.000 1.148 123 P CA 0.559 63.651 63.100 -0.013 0.000 0.779 123 P CB 0.333 32.055 31.700 0.036 0.000 0.780 124 L N -2.330 118.904 121.223 0.019 0.000 2.298 124 L HA 0.229 4.569 4.340 0.001 0.000 0.209 124 L C 1.402 178.307 176.870 0.058 0.000 1.084 124 L CA 1.338 56.209 54.840 0.051 0.000 0.816 124 L CB -0.129 41.969 42.059 0.065 0.000 0.967 124 L HN 0.167 nan 8.230 nan 0.000 0.460 125 G N -1.314 107.496 108.800 0.016 0.000 2.559 125 G HA2 -0.143 3.818 3.960 0.001 0.000 0.202 125 G HA3 -0.143 3.818 3.960 0.001 0.000 0.202 125 G C 0.581 175.467 174.900 -0.023 0.000 0.992 125 G CA -0.299 44.798 45.100 -0.005 0.000 0.764 125 G HN 0.515 nan 8.290 nan 0.000 0.525 126 G N 0.257 109.050 108.800 -0.011 0.000 2.474 126 G HA2 0.463 4.423 3.960 0.001 0.000 0.233 126 G HA3 0.463 4.423 3.960 0.001 0.000 0.233 126 G C -0.078 174.813 174.900 -0.016 0.000 1.278 126 G CA 0.897 45.988 45.100 -0.016 0.000 0.861 126 G HN 1.015 nan 8.290 nan 0.000 0.567 127 M N 1.629 121.222 119.600 -0.013 0.000 2.378 127 M HA 0.466 4.946 4.480 0.001 0.000 0.289 127 M C -1.635 174.693 176.300 0.046 0.000 1.136 127 M CA -0.768 54.537 55.300 0.009 0.000 0.917 127 M CB 2.051 34.628 32.600 -0.039 0.000 1.669 127 M HN 0.533 nan 8.290 nan 0.000 0.461 128 N N 2.304 121.061 118.700 0.095 0.000 2.430 128 N HA 0.219 4.959 4.740 0.001 0.000 0.290 128 N C -1.740 173.874 175.510 0.174 0.000 1.063 128 N CA -0.558 52.553 53.050 0.103 0.000 0.883 128 N CB 2.268 40.777 38.487 0.037 0.000 1.465 128 N HN 0.754 nan 8.380 nan 0.000 0.493 129 E N 1.774 122.109 120.200 0.224 0.000 2.376 129 E HA -0.004 4.347 4.350 0.001 0.000 0.266 129 E C -0.889 175.637 176.600 -0.123 0.000 1.009 129 E CA 0.023 56.402 56.400 -0.036 0.000 0.902 129 E CB 0.664 30.303 29.700 -0.103 0.000 0.972 129 E HN 0.405 nan 8.360 nan 0.000 0.439 130 E N 3.134 123.209 120.200 -0.209 0.000 2.156 130 E HA 0.145 4.496 4.350 0.001 0.000 0.279 130 E C -0.260 176.226 176.600 -0.191 0.000 0.965 130 E CA -0.229 56.062 56.400 -0.183 0.000 0.789 130 E CB 1.177 30.771 29.700 -0.176 0.000 1.098 130 E HN 0.407 nan 8.360 nan 0.000 0.397 131 K N 1.341 121.646 120.400 -0.157 0.000 2.356 131 K HA 0.070 4.391 4.320 0.001 0.000 0.195 131 K C 0.967 177.531 176.600 -0.060 0.000 1.037 131 K CA 1.123 57.349 56.287 -0.103 0.000 1.014 131 K CB 0.551 33.010 32.500 -0.069 0.000 0.815 131 K HN 0.614 nan 8.250 nan 0.000 0.507 132 T N -1.008 113.456 114.554 -0.150 0.000 3.518 132 T HA 0.271 4.622 4.350 0.001 0.000 0.211 132 T C 0.079 174.616 174.700 -0.272 0.000 0.940 132 T CA -0.331 61.659 62.100 -0.184 0.000 1.307 132 T CB -0.110 68.512 68.868 -0.410 0.000 1.392 132 T HN 0.124 nan 8.240 nan 0.000 0.382 133 F N -0.228 119.462 119.950 -0.433 0.000 2.708 133 F HA 0.771 5.298 4.527 0.001 0.000 0.309 133 F C -1.160 174.445 175.800 -0.326 0.000 1.120 133 F CA -0.934 56.822 58.000 -0.407 0.000 0.978 133 F CB 1.693 40.320 39.000 -0.620 0.000 1.283 133 F HN 0.403 nan 8.300 nan 0.000 0.439 134 T N 1.098 115.605 114.554 -0.079 0.000 2.889 134 T HA 0.874 5.225 4.350 0.001 0.000 0.315 134 T C -1.473 173.257 174.700 0.050 0.000 1.291 134 T CA 0.105 62.167 62.100 -0.064 0.000 1.028 134 T CB 1.555 70.425 68.868 0.003 0.000 1.235 134 T HN 1.649 nan 8.240 nan 0.000 0.491 135 A N 1.475 124.438 122.820 0.237 0.000 2.504 135 A HA 1.018 5.338 4.320 0.001 0.000 0.285 135 A C -0.142 177.624 177.584 0.304 0.000 1.261 135 A CA -0.338 51.856 52.037 0.261 0.000 0.741 135 A CB 1.667 20.810 19.000 0.238 0.000 1.327 135 A HN 1.211 nan 8.150 nan 0.000 0.441 136 T N -2.305 112.365 114.554 0.193 0.000 2.700 136 T HA 0.659 5.010 4.350 0.001 0.000 0.307 136 T C -0.386 174.370 174.700 0.093 0.000 1.580 136 T CA 0.916 63.090 62.100 0.123 0.000 0.992 136 T CB 0.802 69.725 68.868 0.092 0.000 1.577 136 T HN 2.914 nan 8.240 nan 0.000 0.496 137 G N 1.098 109.934 108.800 0.061 0.000 2.617 137 G HA2 0.285 4.246 3.960 0.001 0.000 0.686 137 G HA3 0.285 4.246 3.960 0.001 0.000 0.686 137 G C 0.803 175.726 174.900 0.039 0.000 1.214 137 G CA 0.470 45.603 45.100 0.056 0.000 0.796 137 G HN 2.164 nan 8.290 nan 0.000 0.654 138 S N 0.068 115.784 115.700 0.027 0.000 2.445 138 S HA -0.185 4.286 4.470 0.001 0.000 0.293 138 S C 2.085 176.684 174.600 -0.001 0.000 1.163 138 S CA 2.603 60.795 58.200 -0.013 0.000 1.287 138 S CB -0.830 62.363 63.200 -0.011 0.000 1.234 138 S HN 2.496 nan 8.310 nan 0.000 0.446 139 G N 0.805 109.631 108.800 0.043 0.000 3.636 139 G HA2 0.488 4.449 3.960 0.001 0.000 0.260 139 G HA3 0.488 4.449 3.960 0.001 0.000 0.260 139 G C 0.827 175.766 174.900 0.064 0.000 1.014 139 G CA 0.252 45.382 45.100 0.049 0.000 1.797 139 G HN 0.743 nan 8.290 nan 0.000 0.637 140 S N 1.631 117.362 115.700 0.052 0.000 2.341 140 S HA 0.062 4.533 4.470 0.001 0.000 0.216 140 S C 0.317 175.004 174.600 0.144 0.000 1.034 140 S CA 0.649 58.910 58.200 0.102 0.000 0.964 140 S CB -0.654 62.588 63.200 0.070 0.000 0.882 140 S HN 0.297 nan 8.310 nan 0.000 0.469 141 P HA -0.089 nan 4.420 nan 0.000 0.216 141 P C 1.561 178.946 177.300 0.141 0.000 1.150 141 P CA 1.079 64.200 63.100 0.035 0.000 0.843 141 P CB -0.336 31.331 31.700 -0.056 0.000 0.787 142 I N 0.597 121.223 120.570 0.094 0.000 2.118 142 I HA -0.279 3.892 4.170 0.001 0.000 0.241 142 I C 2.743 178.924 176.117 0.106 0.000 1.070 142 I CA 1.822 63.173 61.300 0.085 0.000 1.327 142 I CB -1.349 36.688 38.000 0.062 0.000 1.034 142 I HN -0.084 nan 8.210 nan 0.000 0.405 143 A N 0.151 123.044 122.820 0.121 0.000 1.917 143 A HA -0.284 4.036 4.320 0.001 0.000 0.219 143 A C 2.278 179.923 177.584 0.101 0.000 1.182 143 A CA 1.813 53.909 52.037 0.098 0.000 0.633 143 A CB -1.192 17.875 19.000 0.112 0.000 0.819 143 A HN 0.437 nan 8.150 nan 0.000 0.448 144 Y N 0.080 120.399 120.300 0.032 0.000 2.081 144 Y HA -0.198 4.353 4.550 0.001 0.000 0.280 144 Y C 2.802 178.719 175.900 0.028 0.000 1.163 144 Y CA 1.601 59.737 58.100 0.060 0.000 1.135 144 Y CB -0.942 37.566 38.460 0.081 0.000 0.970 144 Y HN 0.316 nan 8.280 nan 0.000 0.498 145 G N -1.170 107.736 108.800 0.176 0.000 2.475 145 G HA2 -0.241 3.720 3.960 0.001 0.000 0.220 145 G HA3 -0.241 3.720 3.960 0.001 0.000 0.220 145 G C 1.788 176.698 174.900 0.016 0.000 1.125 145 G CA 1.330 46.486 45.100 0.093 0.000 0.755 145 G HN 0.335 nan 8.290 nan 0.000 0.565 146 V N 0.891 120.799 119.914 -0.012 0.000 2.270 146 V HA -0.139 3.981 4.120 0.001 0.000 0.245 146 V C 2.919 178.929 176.094 -0.140 0.000 1.043 146 V CA 1.618 63.885 62.300 -0.055 0.000 1.014 146 V CB -0.482 31.313 31.823 -0.047 0.000 0.645 146 V HN 0.369 nan 8.190 nan 0.000 0.447 147 L N -0.166 120.903 121.223 -0.257 0.000 1.970 147 L HA -0.227 4.114 4.340 0.001 0.000 0.212 147 L C 2.570 179.068 176.870 -0.621 0.000 1.071 147 L CA 2.176 56.661 54.840 -0.591 0.000 0.751 147 L CB -0.762 40.698 42.059 -0.998 0.000 0.889 147 L HN 0.329 nan 8.230 nan 0.000 0.432 148 E N 0.237 120.216 120.200 -0.369 0.000 2.396 148 E HA -0.163 4.188 4.350 0.001 0.000 0.200 148 E C 1.035 177.640 176.600 0.008 0.000 1.023 148 E CA 0.991 57.382 56.400 -0.015 0.000 0.857 148 E CB 0.086 29.909 29.700 0.203 0.000 0.775 148 E HN 0.436 nan 8.360 nan 0.000 0.525 149 A N -0.826 121.965 122.820 -0.048 0.000 2.643 149 A HA 0.562 4.882 4.320 0.001 0.000 0.295 149 A C 0.777 178.343 177.584 -0.030 0.000 1.065 149 A CA 0.065 52.095 52.037 -0.010 0.000 0.986 149 A CB 0.490 19.492 19.000 0.003 0.000 1.212 149 A HN 0.184 nan 8.150 nan 0.000 0.516 150 G N -1.222 107.547 108.800 -0.052 0.000 5.364 150 G HA2 0.355 4.316 3.960 0.001 0.000 0.220 150 G HA3 0.355 4.316 3.960 0.001 0.000 0.220 150 G C -0.854 174.028 174.900 -0.030 0.000 0.838 150 G CA 0.000 45.072 45.100 -0.048 0.000 0.727 150 G HN 0.315 nan 8.290 nan 0.000 0.303 151 Y N 1.170 121.372 120.300 -0.164 0.000 2.361 151 Y HA 0.658 5.208 4.550 0.000 0.000 0.337 151 Y C -1.457 174.417 175.900 -0.044 0.000 0.965 151 Y CA -1.075 56.936 58.100 -0.147 0.000 1.091 151 Y CB 2.303 40.586 38.460 -0.295 0.000 1.182 151 Y HN 0.085 nan 8.280 nan 0.000 0.450 152 D N 3.070 123.119 120.400 -0.585 0.000 2.419 152 D HA 0.401 5.042 4.640 0.001 0.000 0.234 152 D C 0.705 176.617 176.300 -0.647 0.000 1.014 152 D CA -0.552 53.206 54.000 -0.403 0.000 0.919 152 D CB 1.743 42.410 40.800 -0.223 0.000 1.366 152 D HN 0.647 nan 8.370 nan 0.000 0.490 153 R N 0.386 120.722 120.500 -0.274 0.000 2.096 153 R HA -0.120 4.220 4.340 0.001 0.000 0.240 153 R C -0.235 175.952 176.300 -0.189 0.000 1.139 153 R CA 1.640 57.645 56.100 -0.158 0.000 0.952 153 R CB -0.321 29.963 30.300 -0.027 0.000 0.854 153 R HN 0.532 nan 8.270 nan 0.000 0.436 154 D N 0.355 120.656 120.400 -0.165 0.000 2.863 154 D HA 0.126 4.766 4.640 0.001 0.000 0.323 154 D C -0.185 176.042 176.300 -0.121 0.000 1.286 154 D CA -0.124 53.810 54.000 -0.109 0.000 0.921 154 D CB 0.009 40.773 40.800 -0.060 0.000 1.024 154 D HN 0.156 nan 8.370 nan 0.000 0.505 155 M N -0.481 119.019 119.600 -0.166 0.000 2.061 155 M HA 0.471 4.952 4.480 0.001 0.000 0.346 155 M C 0.176 176.430 176.300 -0.077 0.000 1.112 155 M CA -0.926 54.294 55.300 -0.133 0.000 1.021 155 M CB 1.425 33.913 32.600 -0.186 0.000 1.530 155 M HN 0.031 nan 8.290 nan 0.000 0.437 156 S N 2.276 117.945 115.700 -0.051 0.000 2.519 156 S HA -0.098 4.373 4.470 0.001 0.000 0.282 156 S C 1.458 176.051 174.600 -0.012 0.000 1.322 156 S CA 0.057 58.240 58.200 -0.027 0.000 1.024 156 S CB -0.229 62.956 63.200 -0.025 0.000 0.777 156 S HN 1.108 nan 8.310 nan 0.000 0.483 157 V N -0.929 118.985 119.914 -0.001 0.000 2.277 157 V HA -0.255 3.865 4.120 0.001 0.000 0.255 157 V C 2.417 178.518 176.094 0.012 0.000 1.074 157 V CA 2.284 64.591 62.300 0.013 0.000 1.058 157 V CB -1.305 30.525 31.823 0.012 0.000 0.656 157 V HN 0.858 nan 8.190 nan 0.000 0.449 158 E N 0.286 120.483 120.200 -0.005 0.000 2.021 158 E HA -0.149 4.201 4.350 0.001 0.000 0.189 158 E C 2.319 178.909 176.600 -0.016 0.000 0.980 158 E CA 1.430 57.822 56.400 -0.013 0.000 0.803 158 E CB -0.284 29.402 29.700 -0.023 0.000 0.766 158 E HN 0.792 nan 8.360 nan 0.000 0.449 159 E N 0.225 120.410 120.200 -0.025 0.000 2.267 159 E HA -0.142 4.209 4.350 0.001 0.000 0.197 159 E C 1.858 178.442 176.600 -0.025 0.000 0.998 159 E CA 0.785 57.165 56.400 -0.034 0.000 0.830 159 E CB -0.146 29.524 29.700 -0.051 0.000 0.751 159 E HN 0.263 nan 8.360 nan 0.000 0.491 160 G N 1.645 110.440 108.800 -0.008 0.000 2.496 160 G HA2 -0.219 3.742 3.960 0.001 0.000 0.214 160 G HA3 -0.219 3.742 3.960 0.001 0.000 0.214 160 G C 1.571 176.487 174.900 0.026 0.000 1.234 160 G CA 0.929 46.041 45.100 0.020 0.000 0.807 160 G HN 0.285 nan 8.290 nan 0.000 0.543 161 I N -0.108 120.483 120.570 0.035 0.000 2.399 161 I HA -0.095 4.076 4.170 0.001 0.000 0.254 161 I C 2.228 178.354 176.117 0.015 0.000 1.146 161 I CA 1.147 62.473 61.300 0.044 0.000 1.412 161 I CB -0.444 37.593 38.000 0.063 0.000 1.076 161 I HN -0.031 nan 8.210 nan 0.000 0.432 162 K N 0.879 121.277 120.400 -0.004 0.000 1.984 162 K HA -0.076 4.245 4.320 0.001 0.000 0.209 162 K C 2.199 178.791 176.600 -0.014 0.000 1.046 162 K CA 1.578 57.856 56.287 -0.016 0.000 0.934 162 K CB -0.848 31.638 32.500 -0.024 0.000 0.717 162 K HN 0.339 nan 8.250 nan 0.000 0.438 163 L N 1.579 122.793 121.223 -0.015 0.000 1.971 163 L HA -0.247 4.093 4.340 0.001 0.000 0.215 163 L C 2.331 179.188 176.870 -0.021 0.000 1.072 163 L CA 2.326 57.151 54.840 -0.024 0.000 0.758 163 L CB -0.961 41.083 42.059 -0.024 0.000 0.889 163 L HN 0.237 nan 8.230 nan 0.000 0.433 164 A N -0.178 122.640 122.820 -0.004 0.000 1.882 164 A HA -0.315 4.005 4.320 0.001 0.000 0.220 164 A C 2.242 179.832 177.584 0.010 0.000 1.253 164 A CA 2.858 54.899 52.037 0.008 0.000 0.664 164 A CB -1.411 17.611 19.000 0.036 0.000 0.838 164 A HN 0.593 nan 8.150 nan 0.000 0.460 165 L N -0.987 120.245 121.223 0.015 0.000 2.013 165 L HA -0.271 4.069 4.340 0.001 0.000 0.212 165 L C 2.422 179.295 176.870 0.005 0.000 1.073 165 L CA 1.796 56.644 54.840 0.013 0.000 0.753 165 L CB -0.985 41.078 42.059 0.006 0.000 0.890 165 L HN 0.365 nan 8.230 nan 0.000 0.432 166 N N 0.232 118.929 118.700 -0.005 0.000 2.137 166 N HA -0.180 4.561 4.740 0.001 0.000 0.190 166 N C 1.819 177.325 175.510 -0.008 0.000 1.017 166 N CA 1.556 54.600 53.050 -0.010 0.000 0.859 166 N CB -0.376 38.100 38.487 -0.018 0.000 1.002 166 N HN 0.396 nan 8.380 nan 0.000 0.428 167 A N 1.164 123.975 122.820 -0.015 0.000 1.842 167 A HA -0.148 4.172 4.320 0.001 0.000 0.217 167 A C 2.305 179.898 177.584 0.015 0.000 1.206 167 A CA 1.450 53.483 52.037 -0.007 0.000 0.630 167 A CB -1.146 17.843 19.000 -0.018 0.000 0.839 167 A HN 0.272 nan 8.150 nan 0.000 0.447 168 L N -0.568 120.667 121.223 0.021 0.000 2.103 168 L HA -0.323 4.017 4.340 0.001 0.000 0.215 168 L C 2.641 179.527 176.870 0.026 0.000 1.080 168 L CA 2.210 57.068 54.840 0.030 0.000 0.764 168 L CB -0.504 41.574 42.059 0.030 0.000 0.890 168 L HN 0.500 nan 8.230 nan 0.000 0.435 169 K N -0.374 120.035 120.400 0.017 0.000 2.074 169 K HA -0.193 4.128 4.320 0.001 0.000 0.209 169 K C 2.211 178.821 176.600 0.017 0.000 1.048 169 K CA 1.891 58.186 56.287 0.013 0.000 0.926 169 K CB 0.017 32.520 32.500 0.006 0.000 0.713 169 K HN 0.263 nan 8.250 nan 0.000 0.444 170 S N 0.462 116.173 115.700 0.019 0.000 2.335 170 S HA -0.116 4.354 4.470 0.001 0.000 0.216 170 S C 2.066 176.686 174.600 0.034 0.000 1.032 170 S CA 1.019 59.234 58.200 0.024 0.000 1.000 170 S CB -0.502 62.712 63.200 0.024 0.000 0.928 170 S HN 0.507 nan 8.310 nan 0.000 0.434 171 A N 2.232 125.077 122.820 0.042 0.000 1.881 171 A HA -0.236 4.084 4.320 0.001 0.000 0.219 171 A C 2.223 179.838 177.584 0.052 0.000 1.215 171 A CA 2.239 54.308 52.037 0.053 0.000 0.648 171 A CB -0.988 18.049 19.000 0.062 0.000 0.832 171 A HN 0.494 nan 8.150 nan 0.000 0.455 172 M N -1.399 118.229 119.600 0.046 0.000 2.202 172 M HA -0.156 4.325 4.480 0.001 0.000 0.262 172 M C 1.717 178.040 176.300 0.037 0.000 1.063 172 M CA 1.834 57.160 55.300 0.043 0.000 1.097 172 M CB -0.180 32.441 32.600 0.033 0.000 1.382 172 M HN 0.598 nan 8.290 nan 0.000 0.413 173 E N -0.110 120.109 120.200 0.032 0.000 2.496 173 E HA 0.050 4.401 4.350 0.001 0.000 0.202 173 E C 0.337 176.955 176.600 0.031 0.000 1.021 173 E CA -0.079 56.337 56.400 0.027 0.000 1.015 173 E CB 0.464 30.176 29.700 0.020 0.000 1.102 173 E HN 0.085 nan 8.360 nan 0.000 0.452 174 R N 0.860 121.384 120.500 0.040 0.000 2.508 174 R HA 0.127 4.467 4.340 0.001 0.000 0.420 174 R C -1.349 174.984 176.300 0.055 0.000 0.866 174 R CA -0.098 56.027 56.100 0.042 0.000 1.103 174 R CB 0.379 30.701 30.300 0.037 0.000 1.657 174 R HN 0.109 nan 8.270 nan 0.000 0.562 175 D N -0.383 120.059 120.400 0.070 0.000 2.863 175 D HA 0.104 4.745 4.640 0.001 0.000 0.245 175 D C 1.115 177.500 176.300 0.141 0.000 1.211 175 D CA -0.156 53.906 54.000 0.102 0.000 0.888 175 D CB 1.751 42.611 40.800 0.101 0.000 1.483 175 D HN 0.014 nan 8.370 nan 0.000 0.533 176 T N 0.784 115.466 114.554 0.214 0.000 2.849 176 T HA -0.096 4.255 4.350 0.001 0.000 0.270 176 T C 1.510 176.348 174.700 0.230 0.000 1.066 176 T CA 0.982 63.234 62.100 0.253 0.000 1.130 176 T CB -0.350 68.777 68.868 0.431 0.000 0.864 176 T HN 0.432 nan 8.240 nan 0.000 0.481 177 F N 0.740 120.701 119.950 0.018 0.000 2.682 177 F HA 0.438 4.966 4.527 0.001 0.000 0.308 177 F C 1.161 176.975 175.800 0.023 0.000 1.093 177 F CA -0.843 57.169 58.000 0.020 0.000 1.244 177 F CB 0.758 39.771 39.000 0.021 0.000 1.052 177 F HN 0.048 nan 8.300 nan 0.000 0.573 178 S N -0.877 114.930 115.700 0.179 0.000 2.704 178 S HA 0.628 5.099 4.470 0.001 0.000 0.305 178 S C 0.510 175.149 174.600 0.065 0.000 1.107 178 S CA -0.085 58.181 58.200 0.110 0.000 0.993 178 S CB 1.444 64.705 63.200 0.101 0.000 1.110 178 S HN 0.356 nan 8.310 nan 0.000 0.534 179 G N 2.089 110.919 108.800 0.049 0.000 2.255 179 G HA2 -0.185 3.776 3.960 0.001 0.000 0.239 179 G HA3 -0.185 3.776 3.960 0.001 0.000 0.239 179 G C -0.486 174.426 174.900 0.019 0.000 1.083 179 G CA -0.407 44.713 45.100 0.034 0.000 0.826 179 G HN 0.540 nan 8.290 nan 0.000 0.493 180 N N 0.944 119.653 118.700 0.015 0.000 2.501 180 N HA 0.571 5.311 4.740 0.001 0.000 0.245 180 N C 0.897 176.412 175.510 0.009 0.000 0.974 180 N CA 1.382 54.436 53.050 0.006 0.000 0.941 180 N CB 0.767 39.253 38.487 -0.002 0.000 1.122 180 N HN 1.661 nan 8.380 nan 0.000 0.507 181 G N 2.621 111.427 108.800 0.009 0.000 2.939 181 G HA2 -0.212 3.748 3.960 0.001 0.000 0.278 181 G HA3 -0.212 3.748 3.960 0.001 0.000 0.278 181 G C -0.511 174.398 174.900 0.015 0.000 1.487 181 G CA 0.047 45.153 45.100 0.010 0.000 0.935 181 G HN 0.761 nan 8.290 nan 0.000 0.553 182 I N -1.113 119.467 120.570 0.017 0.000 2.994 182 I HA 0.804 4.974 4.170 0.001 0.000 0.306 182 I C -0.426 175.708 176.117 0.027 0.000 1.195 182 I CA -0.755 60.559 61.300 0.024 0.000 1.001 182 I CB 2.134 40.150 38.000 0.027 0.000 1.244 182 I HN 0.943 nan 8.210 nan 0.000 0.437 183 S N 5.609 121.326 115.700 0.030 0.000 2.564 183 S HA 0.769 5.239 4.470 0.001 0.000 0.274 183 S C -1.612 173.018 174.600 0.050 0.000 1.124 183 S CA -0.633 57.588 58.200 0.034 0.000 0.869 183 S CB 1.911 65.105 63.200 -0.009 0.000 1.105 183 S HN 0.606 nan 8.310 nan 0.000 0.472 184 L N 2.349 123.623 121.223 0.085 0.000 2.482 184 L HA 0.880 5.220 4.340 0.001 0.000 0.263 184 L C -1.389 175.428 176.870 -0.088 0.000 0.957 184 L CA -0.375 54.539 54.840 0.123 0.000 0.836 184 L CB 1.818 44.087 42.059 0.351 0.000 1.324 184 L HN 0.846 nan 8.230 nan 0.000 0.406 185 A N 3.764 126.470 122.820 -0.189 0.000 2.517 185 A HA 0.727 5.048 4.320 0.001 0.000 0.297 185 A C -1.896 175.532 177.584 -0.260 0.000 1.050 185 A CA -0.411 51.352 52.037 -0.457 0.000 0.694 185 A CB 2.082 20.881 19.000 -0.334 0.000 1.277 185 A HN 0.333 nan 8.150 nan 0.000 0.400 186 V N 3.328 123.048 119.914 -0.324 0.000 2.378 186 V HA 0.408 4.528 4.120 0.001 0.000 0.288 186 V C -0.396 175.628 176.094 -0.117 0.000 1.016 186 V CA -0.299 61.934 62.300 -0.113 0.000 0.840 186 V CB 1.023 32.853 31.823 0.012 0.000 0.994 186 V HN 0.724 nan 8.190 nan 0.000 0.431 187 I N 3.543 124.076 120.570 -0.062 0.000 2.519 187 I HA 0.762 4.933 4.170 0.001 0.000 0.287 187 I C 0.334 176.428 176.117 -0.038 0.000 1.047 187 I CA 0.336 61.605 61.300 -0.052 0.000 1.381 187 I CB 1.317 39.321 38.000 0.007 0.000 1.417 187 I HN 0.613 nan 8.210 nan 0.000 0.540 188 T N 3.007 117.490 114.554 -0.119 0.000 2.885 188 T HA 0.271 4.621 4.350 0.001 0.000 0.322 188 T C 0.638 175.060 174.700 -0.463 0.000 1.387 188 T CA -0.756 61.204 62.100 -0.233 0.000 1.041 188 T CB 1.077 69.831 68.868 -0.189 0.000 1.287 188 T HN 0.821 nan 8.240 nan 0.000 0.491 189 K N 2.442 122.222 120.400 -1.034 0.000 1.984 189 K HA -0.297 4.024 4.320 0.001 0.000 0.232 189 K C 1.094 177.455 176.600 -0.398 0.000 1.016 189 K CA 2.962 58.698 56.287 -0.919 0.000 1.010 189 K CB -1.692 30.351 32.500 -0.762 0.000 0.739 189 K HN 0.823 nan 8.250 nan 0.000 0.450 190 D N 0.722 120.938 120.400 -0.307 0.000 2.351 190 D HA 0.088 4.728 4.640 0.001 0.000 0.216 190 D C 1.229 177.313 176.300 -0.359 0.000 0.968 190 D CA 1.168 55.026 54.000 -0.237 0.000 0.899 190 D CB 0.136 40.853 40.800 -0.137 0.000 0.907 190 D HN 0.639 nan 8.370 nan 0.000 0.514 191 G N -1.616 106.941 108.800 -0.405 0.000 2.435 191 G HA2 0.427 4.387 3.960 0.001 0.000 0.228 191 G HA3 0.427 4.387 3.960 0.001 0.000 0.228 191 G C -1.899 172.841 174.900 -0.266 0.000 1.198 191 G CA -0.313 44.564 45.100 -0.371 0.000 0.948 191 G HN 0.201 nan 8.290 nan 0.000 0.487 192 V N 0.725 120.524 119.914 -0.192 0.000 2.614 192 V HA 0.408 4.529 4.120 0.001 0.000 0.281 192 V C -1.108 174.880 176.094 -0.177 0.000 1.031 192 V CA -0.900 61.302 62.300 -0.163 0.000 0.899 192 V CB 1.365 33.113 31.823 -0.126 0.000 1.037 192 V HN 0.565 nan 8.190 nan 0.000 0.456 193 K N 4.703 124.959 120.400 -0.240 0.000 2.273 193 K HA 0.557 4.877 4.320 0.001 0.000 0.287 193 K C -0.329 175.922 176.600 -0.582 0.000 1.089 193 K CA -0.024 56.064 56.287 -0.331 0.000 0.909 193 K CB 0.453 32.794 32.500 -0.266 0.000 1.123 193 K HN 0.672 nan 8.250 nan 0.000 0.473 194 I N 4.010 124.375 120.570 -0.343 0.000 2.347 194 I HA 0.197 4.367 4.170 0.001 0.000 0.294 194 I C -0.136 175.860 176.117 -0.202 0.000 1.090 194 I CA -0.421 60.696 61.300 -0.306 0.000 1.314 194 I CB -0.138 37.775 38.000 -0.145 0.000 1.423 194 I HN 0.320 nan 8.210 nan 0.000 0.503 195 F N 4.518 124.452 119.950 -0.026 0.000 2.495 195 F HA 0.151 4.679 4.527 0.001 0.000 0.365 195 F C 1.119 176.904 175.800 -0.024 0.000 1.090 195 F CA -0.602 57.384 58.000 -0.024 0.000 1.235 195 F CB 0.593 39.580 39.000 -0.021 0.000 1.119 195 F HN 0.460 nan 8.300 nan 0.000 0.562 196 E N 4.490 124.803 120.200 0.188 0.000 1.996 196 E HA 0.004 4.354 4.350 0.001 0.000 0.280 196 E C 0.492 177.134 176.600 0.070 0.000 1.092 196 E CA -0.036 56.417 56.400 0.090 0.000 0.862 196 E CB 0.367 30.103 29.700 0.059 0.000 1.066 196 E HN 0.652 nan 8.360 nan 0.000 0.396 197 D N 3.882 124.316 120.400 0.057 0.000 2.164 197 D HA -0.392 4.249 4.640 0.001 0.000 0.595 197 D C 1.502 177.812 176.300 0.018 0.000 0.823 197 D CA 2.776 56.797 54.000 0.035 0.000 1.672 197 D CB -0.398 40.414 40.800 0.019 0.000 0.508 197 D HN 0.731 nan 8.370 nan 0.000 0.376 198 E N 1.742 121.948 120.200 0.009 0.000 2.132 198 E HA -0.335 4.015 4.350 0.001 0.000 0.218 198 E C 1.874 178.460 176.600 -0.023 0.000 1.058 198 E CA 2.375 58.772 56.400 -0.005 0.000 0.882 198 E CB -0.684 29.014 29.700 -0.003 0.000 0.774 198 E HN 0.620 nan 8.360 nan 0.000 0.467 199 E N 1.406 121.590 120.200 -0.027 0.000 2.051 199 E HA -0.118 4.232 4.350 0.001 0.000 0.192 199 E C 2.328 178.856 176.600 -0.119 0.000 0.991 199 E CA 1.550 57.907 56.400 -0.072 0.000 0.799 199 E CB -0.522 29.128 29.700 -0.082 0.000 0.748 199 E HN 0.394 nan 8.360 nan 0.000 0.449 200 I N 1.639 122.143 120.570 -0.111 0.000 2.148 200 I HA -0.473 3.697 4.170 0.001 0.000 0.229 200 I C 2.697 178.754 176.117 -0.100 0.000 0.993 200 I CA 2.219 63.441 61.300 -0.130 0.000 1.295 200 I CB -0.890 37.101 38.000 -0.015 0.000 1.004 200 I HN 0.272 nan 8.210 nan 0.000 0.386 201 E N 1.999 122.167 120.200 -0.053 0.000 2.430 201 E HA -0.450 3.901 4.350 0.001 0.000 0.243 201 E C 1.937 178.505 176.600 -0.053 0.000 1.111 201 E CA 3.152 59.527 56.400 -0.042 0.000 1.097 201 E CB -0.414 29.268 29.700 -0.030 0.000 0.941 201 E HN 0.668 nan 8.360 nan 0.000 0.473 202 K N 0.643 121.002 120.400 -0.068 0.000 2.127 202 K HA -0.228 4.093 4.320 0.001 0.000 0.212 202 K C 2.169 178.729 176.600 -0.065 0.000 1.050 202 K CA 2.675 58.922 56.287 -0.067 0.000 0.929 202 K CB -0.647 31.802 32.500 -0.085 0.000 0.715 202 K HN 0.418 nan 8.250 nan 0.000 0.457 203 I N 0.400 120.921 120.570 -0.080 0.000 2.072 203 I HA -0.239 3.931 4.170 0.001 0.000 0.235 203 I C 2.353 178.441 176.117 -0.048 0.000 1.058 203 I CA 1.082 62.339 61.300 -0.071 0.000 1.320 203 I CB -0.552 37.396 38.000 -0.086 0.000 1.047 203 I HN 0.138 nan 8.210 nan 0.000 0.397 204 L N 1.079 122.278 121.223 -0.040 0.000 2.551 204 L HA -0.197 4.143 4.340 0.001 0.000 0.230 204 L C 1.467 178.321 176.870 -0.025 0.000 1.163 204 L CA 1.711 56.534 54.840 -0.028 0.000 0.826 204 L CB -0.918 41.129 42.059 -0.020 0.000 0.943 204 L HN 0.193 nan 8.230 nan 0.000 0.452 205 D N -1.684 118.698 120.400 -0.030 0.000 2.120 205 D HA -0.088 4.552 4.640 0.001 0.000 0.202 205 D C 2.255 178.539 176.300 -0.027 0.000 0.972 205 D CA 1.446 55.430 54.000 -0.027 0.000 0.837 205 D CB -0.150 40.633 40.800 -0.029 0.000 0.989 205 D HN 0.414 nan 8.370 nan 0.000 0.469 206 S N -0.710 114.971 115.700 -0.032 0.000 2.603 206 S HA 0.054 4.525 4.470 0.001 0.000 0.229 206 S C 1.084 175.667 174.600 -0.028 0.000 0.972 206 S CA 0.120 58.302 58.200 -0.031 0.000 0.935 206 S CB -0.226 62.952 63.200 -0.037 0.000 0.769 206 S HN 0.080 nan 8.310 nan 0.000 0.536 207 M N 0.565 120.149 119.600 -0.027 0.000 2.321 207 M HA 0.431 4.912 4.480 0.001 0.000 0.216 207 M C 0.796 177.084 176.300 -0.019 0.000 0.937 207 M CA -0.763 54.523 55.300 -0.023 0.000 1.636 207 M CB 0.255 32.840 32.600 -0.024 0.000 1.144 207 M HN -0.053 nan 8.290 nan 0.000 0.821 208 K N 0.000 120.390 120.400 -0.016 0.000 2.780 208 K HA 0.000 4.321 4.320 0.001 0.000 0.191 208 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 208 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543