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 2poh_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADPSLNNPVV IQATRLDASI LPRNVFSKSY LLYVIAQGTD VGAIAGKANE DATA SEQUENCE AGQGAYDAQV KNDEQDVELA DHEARIKQLR IDVDDHESRI TANTKAITAL DATA SEQUENCE NVRVTTAEGE IASLQTNVSA LDGRVTTAEN NISALQADYV SKTATTSQSL DATA SEQUENCE ASPLNVTTSY SVGGKKVVGA RQTGWTAATG TANKGVFDAD LTFAVSDTYT DATA SEQUENCE QSEIQAIANA LITERRRTKA XEDALRAHGL ID 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 2 A CB 0.000 18.812 19.000 -0.313 0.000 0.831 3 D N 4.624 125.055 120.400 0.053 0.000 2.338 3 D HA 0.299 4.934 4.640 -0.009 0.000 0.255 3 D C -1.101 175.355 176.300 0.260 0.000 1.237 3 D CA -1.502 52.567 54.000 0.115 0.000 0.883 3 D CB 1.273 42.120 40.800 0.078 0.000 1.087 3 D HN 0.240 nan 8.370 nan 0.000 0.485 4 P HA -0.098 nan 4.420 nan 0.000 0.225 4 P C 1.058 178.373 177.300 0.025 0.000 1.156 4 P CA 0.498 63.748 63.100 0.251 0.000 0.787 4 P CB 0.127 31.922 31.700 0.159 0.000 0.802 5 S N -1.092 114.634 115.700 0.043 0.000 2.603 5 S HA -0.024 4.441 4.470 -0.009 0.000 0.229 5 S C 1.775 176.373 174.600 -0.004 0.000 0.972 5 S CA 0.148 58.348 58.200 0.001 0.000 0.935 5 S CB -1.172 62.036 63.200 0.013 0.000 0.769 5 S HN -0.127 nan 8.310 nan 0.000 0.536 6 L N 2.507 123.748 121.223 0.030 0.000 2.131 6 L HA 0.055 4.389 4.340 -0.009 0.000 0.210 6 L C 1.761 178.607 176.870 -0.041 0.000 1.092 6 L CA 1.553 56.418 54.840 0.041 0.000 0.759 6 L CB -1.298 40.859 42.059 0.164 0.000 0.903 6 L HN 0.430 nan 8.230 nan 0.000 0.435 7 N N -1.153 117.450 118.700 -0.161 0.000 2.412 7 N HA -0.007 4.727 4.740 -0.009 0.000 0.184 7 N C 0.053 175.487 175.510 -0.127 0.000 1.101 7 N CA -0.069 52.854 53.050 -0.211 0.000 0.881 7 N CB -0.178 38.063 38.487 -0.411 0.000 0.969 7 N HN 0.429 nan 8.380 nan 0.000 0.459 8 N N 2.607 121.255 118.700 -0.087 0.000 2.438 8 N HA 0.088 4.822 4.740 -0.009 0.000 0.267 8 N C -2.450 173.034 175.510 -0.043 0.000 1.222 8 N CA -0.923 52.092 53.050 -0.059 0.000 0.930 8 N CB 0.631 39.094 38.487 -0.040 0.000 1.083 8 N HN 0.153 nan 8.380 nan 0.000 0.476 9 P HA 0.148 nan 4.420 nan 0.000 0.290 9 P C -0.499 176.788 177.300 -0.022 0.000 1.276 9 P CA -0.367 62.715 63.100 -0.030 0.000 0.808 9 P CB 1.335 33.016 31.700 -0.031 0.000 0.966 10 V N 3.983 123.888 119.914 -0.017 0.000 2.555 10 V HA 0.059 4.174 4.120 -0.009 0.000 0.286 10 V C 0.637 176.723 176.094 -0.013 0.000 1.044 10 V CA -0.285 62.008 62.300 -0.013 0.000 1.026 10 V CB 1.505 33.322 31.823 -0.009 0.000 0.981 10 V HN 0.413 nan 8.190 nan 0.000 0.480 11 V N 8.076 127.983 119.914 -0.012 0.000 2.350 11 V HA 0.500 4.614 4.120 -0.009 0.000 0.276 11 V C 0.108 176.196 176.094 -0.011 0.000 1.028 11 V CA -0.681 61.611 62.300 -0.012 0.000 0.860 11 V CB 1.297 33.112 31.823 -0.013 0.000 0.990 11 V HN 0.781 nan 8.190 nan 0.000 0.453 12 I N 4.355 124.918 120.570 -0.011 0.000 2.634 12 I HA 0.376 4.541 4.170 -0.009 0.000 0.284 12 I C 0.910 177.021 176.117 -0.010 0.000 1.124 12 I CA 0.374 61.668 61.300 -0.010 0.000 1.417 12 I CB 1.192 39.185 38.000 -0.011 0.000 1.396 12 I HN 0.831 nan 8.210 nan 0.000 0.571 13 Q N 5.185 124.980 119.800 -0.008 0.000 2.319 13 Q HA 0.456 4.790 4.340 -0.009 0.000 0.209 13 Q C 0.511 176.506 176.000 -0.009 0.000 0.884 13 Q CA 0.094 55.892 55.803 -0.008 0.000 0.938 13 Q CB 0.305 29.039 28.738 -0.007 0.000 1.098 13 Q HN 0.862 nan 8.270 nan 0.000 0.517 14 A N 1.541 124.355 122.820 -0.009 0.000 2.492 14 A HA 0.343 4.657 4.320 -0.009 0.000 0.254 14 A C 0.048 177.624 177.584 -0.014 0.000 1.091 14 A CA -0.135 51.895 52.037 -0.011 0.000 0.768 14 A CB 0.102 19.096 19.000 -0.011 0.000 1.028 14 A HN 0.374 nan 8.150 nan 0.000 0.498 15 T N 2.130 116.675 114.554 -0.015 0.000 2.899 15 T HA 0.331 4.676 4.350 -0.009 0.000 0.295 15 T C 0.675 175.363 174.700 -0.020 0.000 1.033 15 T CA -0.357 61.733 62.100 -0.017 0.000 1.084 15 T CB 0.384 69.242 68.868 -0.017 0.000 0.979 15 T HN 0.744 nan 8.240 nan 0.000 0.532 16 R N 1.653 122.141 120.500 -0.020 0.000 2.537 16 R HA 0.044 4.379 4.340 -0.009 0.000 0.281 16 R C -0.441 175.844 176.300 -0.026 0.000 0.988 16 R CA 0.073 56.159 56.100 -0.023 0.000 1.077 16 R CB -0.519 29.768 30.300 -0.021 0.000 0.932 16 R HN 0.633 nan 8.270 nan 0.000 0.409 17 L N 4.813 126.018 121.223 -0.031 0.000 2.530 17 L HA 0.042 4.376 4.340 -0.009 0.000 0.273 17 L C 0.281 177.130 176.870 -0.035 0.000 1.141 17 L CA 0.344 55.163 54.840 -0.036 0.000 0.905 17 L CB 0.248 42.282 42.059 -0.042 0.000 1.202 17 L HN 0.744 nan 8.230 nan 0.000 0.473 18 D N 3.703 124.082 120.400 -0.035 0.000 2.277 18 D HA 0.110 4.744 4.640 -0.009 0.000 0.249 18 D C 0.760 177.036 176.300 -0.041 0.000 1.134 18 D CA -0.070 53.910 54.000 -0.033 0.000 0.863 18 D CB 2.037 42.819 40.800 -0.030 0.000 1.143 18 D HN 0.626 nan 8.370 nan 0.000 0.458 19 A N 3.359 126.158 122.820 -0.036 0.000 2.070 19 A HA -0.135 4.180 4.320 -0.009 0.000 0.220 19 A C 2.167 179.721 177.584 -0.050 0.000 1.159 19 A CA 1.148 53.160 52.037 -0.041 0.000 0.656 19 A CB -0.177 18.808 19.000 -0.025 0.000 0.800 19 A HN 0.601 nan 8.150 nan 0.000 0.453 20 S N -0.096 115.579 115.700 -0.042 0.000 2.423 20 S HA -0.108 4.357 4.470 -0.009 0.000 0.231 20 S C 1.758 176.323 174.600 -0.058 0.000 1.014 20 S CA 1.208 59.382 58.200 -0.043 0.000 0.965 20 S CB -0.484 62.697 63.200 -0.032 0.000 0.785 20 S HN 0.822 nan 8.310 nan 0.000 0.495 21 I N -0.799 119.732 120.570 -0.065 0.000 2.928 21 I HA 0.148 4.312 4.170 -0.009 0.000 0.266 21 I C 0.359 176.401 176.117 -0.124 0.000 1.234 21 I CA 0.420 61.673 61.300 -0.079 0.000 1.483 21 I CB -0.320 37.642 38.000 -0.065 0.000 1.097 21 I HN 0.108 nan 8.210 nan 0.000 0.455 22 L N 2.724 123.858 121.223 -0.149 0.000 2.464 22 L HA 0.270 4.604 4.340 -0.009 0.000 0.264 22 L C -1.929 174.766 176.870 -0.290 0.000 1.199 22 L CA -1.401 53.281 54.840 -0.264 0.000 0.818 22 L CB 0.175 42.095 42.059 -0.232 0.000 1.102 22 L HN 0.061 nan 8.230 nan 0.000 0.473 23 P HA 0.210 nan 4.420 nan 0.000 0.219 23 P C -0.325 176.860 177.300 -0.191 0.000 1.847 23 P CA -0.611 62.296 63.100 -0.322 0.000 1.110 23 P CB 0.201 31.670 31.700 -0.385 0.000 1.839 24 R N 1.262 121.711 120.500 -0.084 0.000 2.235 24 R HA 0.001 4.336 4.340 -0.009 0.000 0.213 24 R C 1.405 177.741 176.300 0.059 0.000 1.059 24 R CA 0.815 56.926 56.100 0.018 0.000 0.997 24 R CB -0.789 29.514 30.300 0.006 0.000 0.884 24 R HN 0.193 nan 8.270 nan 0.000 0.462 25 N N 0.794 119.516 118.700 0.037 0.000 2.467 25 N HA -0.043 4.692 4.740 -0.009 0.000 0.184 25 N C 0.432 175.999 175.510 0.095 0.000 1.106 25 N CA 0.840 53.923 53.050 0.055 0.000 0.892 25 N CB 0.499 39.006 38.487 0.033 0.000 0.969 25 N HN 0.255 nan 8.380 nan 0.000 0.454 26 V N -0.754 119.249 119.914 0.149 0.000 3.604 26 V HA 0.306 4.421 4.120 -0.009 0.000 0.277 26 V C -0.231 176.124 176.094 0.435 0.000 1.399 26 V CA -0.107 62.335 62.300 0.237 0.000 1.034 26 V CB -0.115 31.846 31.823 0.230 0.000 0.824 26 V HN -0.041 nan 8.190 nan 0.000 0.439 27 F N 2.248 122.240 119.950 0.070 0.000 2.404 27 F HA 0.637 5.159 4.527 -0.009 0.000 0.354 27 F C 0.989 176.845 175.800 0.093 0.000 1.122 27 F CA -1.279 56.787 58.000 0.111 0.000 1.080 27 F CB 1.461 40.508 39.000 0.079 0.000 1.131 27 F HN 0.016 nan 8.300 nan 0.000 0.471 28 S N 2.854 118.651 115.700 0.160 0.000 2.560 28 S HA -0.053 4.412 4.470 -0.009 0.000 0.276 28 S C 1.495 176.175 174.600 0.133 0.000 1.350 28 S CA -0.257 58.008 58.200 0.108 0.000 1.024 28 S CB 0.713 63.943 63.200 0.049 0.000 0.864 28 S HN 0.727 nan 8.310 nan 0.000 0.536 29 K N 2.341 122.799 120.400 0.098 0.000 2.217 29 K HA 0.046 4.361 4.320 -0.009 0.000 0.202 29 K C 2.116 178.774 176.600 0.096 0.000 1.051 29 K CA 1.712 58.055 56.287 0.093 0.000 0.952 29 K CB -0.686 31.853 32.500 0.065 0.000 0.736 29 K HN 0.496 nan 8.250 nan 0.000 0.453 30 S N -0.318 115.437 115.700 0.091 0.000 2.348 30 S HA -0.150 4.314 4.470 -0.009 0.000 0.221 30 S C 1.285 175.984 174.600 0.165 0.000 1.033 30 S CA 1.260 59.519 58.200 0.097 0.000 1.010 30 S CB -0.490 62.743 63.200 0.056 0.000 0.891 30 S HN 0.540 nan 8.310 nan 0.000 0.442 31 Y N 0.916 121.214 120.300 -0.004 0.000 2.529 31 Y HA 0.277 4.821 4.550 -0.009 0.000 0.290 31 Y C 1.361 177.336 175.900 0.125 0.000 1.177 31 Y CA -0.184 57.913 58.100 -0.005 0.000 1.305 31 Y CB -0.120 38.204 38.460 -0.226 0.000 1.047 31 Y HN 0.103 nan 8.280 nan 0.000 0.522 32 L N -0.526 120.764 121.223 0.112 0.000 2.168 32 L HA -0.028 4.306 4.340 -0.009 0.000 0.203 32 L C 1.940 178.840 176.870 0.051 0.000 1.078 32 L CA 1.453 56.353 54.840 0.100 0.000 0.780 32 L CB -0.850 41.286 42.059 0.129 0.000 0.939 32 L HN 0.249 nan 8.230 nan 0.000 0.451 33 L N -2.744 118.526 121.223 0.078 0.000 2.072 33 L HA -0.199 4.135 4.340 -0.009 0.000 0.205 33 L C 2.491 179.400 176.870 0.065 0.000 1.079 33 L CA 1.166 56.042 54.840 0.061 0.000 0.752 33 L CB -1.126 40.976 42.059 0.071 0.000 0.906 33 L HN 0.156 nan 8.230 nan 0.000 0.436 34 Y N 1.019 121.326 120.300 0.011 0.000 2.069 34 Y HA -0.316 4.228 4.550 -0.009 0.000 0.278 34 Y C 2.566 178.454 175.900 -0.020 0.000 1.175 34 Y CA 2.071 60.187 58.100 0.028 0.000 1.134 34 Y CB -0.322 38.211 38.460 0.122 0.000 0.965 34 Y HN -0.172 nan 8.280 nan 0.000 0.498 35 V N 0.299 120.184 119.914 -0.049 0.000 2.392 35 V HA -0.337 3.777 4.120 -0.009 0.000 0.249 35 V C 2.148 178.164 176.094 -0.131 0.000 1.059 35 V CA 1.833 64.042 62.300 -0.151 0.000 1.051 35 V CB -0.658 31.035 31.823 -0.218 0.000 0.658 35 V HN 0.460 nan 8.190 nan 0.000 0.455 36 I N 0.459 120.974 120.570 -0.090 0.000 2.353 36 I HA -0.051 4.113 4.170 -0.009 0.000 0.248 36 I C 2.504 178.564 176.117 -0.096 0.000 1.119 36 I CA 1.459 62.716 61.300 -0.072 0.000 1.417 36 I CB -1.759 36.218 38.000 -0.039 0.000 1.078 36 I HN 0.271 nan 8.210 nan 0.000 0.421 37 A N -0.387 122.356 122.820 -0.128 0.000 2.168 37 A HA -0.138 4.177 4.320 -0.009 0.000 0.215 37 A C 2.266 179.728 177.584 -0.204 0.000 1.152 37 A CA 0.823 52.775 52.037 -0.142 0.000 0.716 37 A CB -0.441 18.483 19.000 -0.126 0.000 0.794 37 A HN 0.496 nan 8.150 nan 0.000 0.465 38 Q N -0.814 118.826 119.800 -0.267 0.000 2.107 38 Q HA -0.008 4.326 4.340 -0.009 0.000 0.195 38 Q C 2.191 178.114 176.000 -0.129 0.000 0.964 38 Q CA 0.912 56.565 55.803 -0.251 0.000 0.833 38 Q CB -0.307 28.239 28.738 -0.319 0.000 0.910 38 Q HN 0.585 nan 8.270 nan 0.000 0.465 39 G N 0.093 108.832 108.800 -0.101 0.000 2.491 39 G HA2 -0.311 3.643 3.960 -0.009 0.000 0.218 39 G HA3 -0.311 3.643 3.960 -0.009 0.000 0.218 39 G C 1.401 176.268 174.900 -0.055 0.000 1.180 39 G CA 1.504 46.566 45.100 -0.063 0.000 0.774 39 G HN 0.327 nan 8.290 nan 0.000 0.562 40 T N 0.725 115.243 114.554 -0.060 0.000 2.635 40 T HA -0.130 4.215 4.350 -0.009 0.000 0.267 40 T C 2.073 176.746 174.700 -0.045 0.000 1.040 40 T CA 1.654 63.726 62.100 -0.048 0.000 1.156 40 T CB -0.369 68.470 68.868 -0.048 0.000 0.863 40 T HN 0.208 nan 8.240 nan 0.000 0.430 41 D N 0.403 120.769 120.400 -0.058 0.000 2.178 41 D HA -0.055 4.579 4.640 -0.009 0.000 0.201 41 D C 2.170 178.448 176.300 -0.038 0.000 0.980 41 D CA 0.643 54.614 54.000 -0.049 0.000 0.842 41 D CB -0.258 40.504 40.800 -0.064 0.000 0.948 41 D HN 0.236 nan 8.370 nan 0.000 0.472 42 V N 0.737 120.626 119.914 -0.042 0.000 2.379 42 V HA -0.105 4.010 4.120 -0.009 0.000 0.245 42 V C 2.564 178.645 176.094 -0.022 0.000 1.044 42 V CA 1.863 64.146 62.300 -0.029 0.000 1.036 42 V CB -0.815 30.991 31.823 -0.028 0.000 0.664 42 V HN 0.206 nan 8.190 nan 0.000 0.453 43 G N -0.219 108.566 108.800 -0.024 0.000 2.418 43 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.217 43 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.217 43 G C 1.776 176.666 174.900 -0.017 0.000 1.158 43 G CA 1.050 46.139 45.100 -0.019 0.000 0.771 43 G HN 0.590 nan 8.290 nan 0.000 0.545 44 A N 0.835 123.644 122.820 -0.019 0.000 1.902 44 A HA 0.018 4.332 4.320 -0.009 0.000 0.217 44 A C 2.373 179.950 177.584 -0.012 0.000 1.181 44 A CA 1.364 53.392 52.037 -0.015 0.000 0.623 44 A CB -0.367 18.623 19.000 -0.016 0.000 0.818 44 A HN 0.390 nan 8.150 nan 0.000 0.443 45 I N -0.123 120.440 120.570 -0.013 0.000 2.361 45 I HA -0.252 3.913 4.170 -0.009 0.000 0.251 45 I C 2.880 178.993 176.117 -0.007 0.000 1.133 45 I CA 0.797 62.092 61.300 -0.009 0.000 1.413 45 I CB -0.337 37.659 38.000 -0.008 0.000 1.073 45 I HN 0.344 nan 8.210 nan 0.000 0.424 46 A N 1.136 123.951 122.820 -0.009 0.000 1.892 46 A HA -0.196 4.119 4.320 -0.009 0.000 0.218 46 A C 2.463 180.042 177.584 -0.009 0.000 1.188 46 A CA 2.187 54.219 52.037 -0.009 0.000 0.631 46 A CB -1.500 17.494 19.000 -0.011 0.000 0.822 46 A HN 0.459 nan 8.150 nan 0.000 0.447 47 G N -0.900 107.895 108.800 -0.009 0.000 2.421 47 G HA2 -0.162 3.793 3.960 -0.009 0.000 0.217 47 G HA3 -0.162 3.793 3.960 -0.009 0.000 0.217 47 G C 1.607 176.503 174.900 -0.006 0.000 1.143 47 G CA 1.381 46.476 45.100 -0.009 0.000 0.784 47 G HN 0.542 nan 8.290 nan 0.000 0.541 48 K N 1.070 121.468 120.400 -0.004 0.000 2.076 48 K HA 0.302 4.616 4.320 -0.009 0.000 0.204 48 K C 2.632 179.232 176.600 0.000 0.000 1.051 48 K CA 1.286 57.572 56.287 -0.001 0.000 0.949 48 K CB -0.562 31.938 32.500 -0.001 0.000 0.726 48 K HN 0.102 nan 8.250 nan 0.000 0.443 49 A N 1.088 123.908 122.820 -0.001 0.000 1.902 49 A HA -0.172 4.142 4.320 -0.009 0.000 0.217 49 A C 1.864 179.448 177.584 0.000 0.000 1.181 49 A CA 1.825 53.862 52.037 0.001 0.000 0.623 49 A CB -0.753 18.247 19.000 0.000 0.000 0.818 49 A HN 0.386 nan 8.150 nan 0.000 0.443 50 N N -0.086 118.611 118.700 -0.004 0.000 2.058 50 N HA -0.152 4.582 4.740 -0.009 0.000 0.191 50 N C 1.690 177.197 175.510 -0.006 0.000 1.037 50 N CA 1.750 54.794 53.050 -0.009 0.000 0.848 50 N CB -0.528 37.951 38.487 -0.014 0.000 1.021 50 N HN 0.640 nan 8.380 nan 0.000 0.422 51 E N 0.507 120.705 120.200 -0.002 0.000 2.058 51 E HA -0.076 4.268 4.350 -0.009 0.000 0.194 51 E C 1.700 178.307 176.600 0.012 0.000 0.997 51 E CA 1.494 57.896 56.400 0.003 0.000 0.801 51 E CB -0.192 29.510 29.700 0.003 0.000 0.746 51 E HN 0.395 nan 8.360 nan 0.000 0.450 52 A N 0.067 122.895 122.820 0.012 0.000 2.172 52 A HA 0.012 4.327 4.320 -0.009 0.000 0.216 52 A C 2.114 179.715 177.584 0.028 0.000 1.154 52 A CA 1.322 53.370 52.037 0.019 0.000 0.701 52 A CB -0.532 18.477 19.000 0.015 0.000 0.789 52 A HN 0.358 nan 8.150 nan 0.000 0.465 53 G N -0.268 108.546 108.800 0.024 0.000 2.441 53 G HA2 -0.070 3.885 3.960 -0.009 0.000 0.212 53 G HA3 -0.070 3.885 3.960 -0.009 0.000 0.212 53 G C 1.468 176.402 174.900 0.056 0.000 1.164 53 G CA 0.678 45.798 45.100 0.033 0.000 0.811 53 G HN 0.664 nan 8.290 nan 0.000 0.535 54 Q N 0.377 120.194 119.800 0.029 0.000 2.369 54 Q HA 0.134 4.468 4.340 -0.009 0.000 0.206 54 Q C 2.463 178.535 176.000 0.119 0.000 0.963 54 Q CA 0.886 56.713 55.803 0.039 0.000 0.894 54 Q CB -0.136 28.591 28.738 -0.018 0.000 0.965 54 Q HN 0.382 nan 8.270 nan 0.000 0.475 55 G N 1.248 110.097 108.800 0.081 0.000 2.396 55 G HA2 -0.062 3.892 3.960 -0.009 0.000 0.214 55 G HA3 -0.062 3.892 3.960 -0.009 0.000 0.214 55 G C 1.546 176.491 174.900 0.075 0.000 1.166 55 G CA 0.478 45.621 45.100 0.071 0.000 0.793 55 G HN 0.406 nan 8.290 nan 0.000 0.533 56 A N -0.159 122.707 122.820 0.076 0.000 2.015 56 A HA 0.016 4.330 4.320 -0.009 0.000 0.219 56 A C 2.073 179.703 177.584 0.078 0.000 1.163 56 A CA 1.512 53.585 52.037 0.061 0.000 0.646 56 A CB -0.549 18.483 19.000 0.054 0.000 0.806 56 A HN 0.500 nan 8.150 nan 0.000 0.448 57 Y N 1.023 121.321 120.300 -0.003 0.000 2.109 57 Y HA -0.208 4.337 4.550 -0.009 0.000 0.285 57 Y C 1.936 177.833 175.900 -0.004 0.000 1.131 57 Y CA 2.061 60.159 58.100 -0.004 0.000 1.121 57 Y CB -0.126 38.332 38.460 -0.003 0.000 0.987 57 Y HN 0.346 nan 8.280 nan 0.000 0.495 58 D N 0.238 120.688 120.400 0.082 0.000 2.221 58 D HA -0.188 4.446 4.640 -0.009 0.000 0.204 58 D C 2.096 178.353 176.300 -0.072 0.000 0.982 58 D CA 1.305 55.297 54.000 -0.013 0.000 0.857 58 D CB -0.248 40.589 40.800 0.061 0.000 0.934 58 D HN 0.539 nan 8.370 nan 0.000 0.475 59 A N 0.570 123.361 122.820 -0.048 0.000 1.970 59 A HA -0.135 4.179 4.320 -0.009 0.000 0.216 59 A C 2.117 179.652 177.584 -0.081 0.000 1.170 59 A CA 0.864 52.873 52.037 -0.048 0.000 0.645 59 A CB -0.242 18.746 19.000 -0.020 0.000 0.816 59 A HN 0.142 nan 8.150 nan 0.000 0.447 60 Q N -0.742 118.985 119.800 -0.122 0.000 2.212 60 Q HA -0.007 4.327 4.340 -0.009 0.000 0.199 60 Q C 2.014 177.895 176.000 -0.198 0.000 0.950 60 Q CA 1.079 56.797 55.803 -0.141 0.000 0.863 60 Q CB -0.009 28.647 28.738 -0.137 0.000 0.944 60 Q HN 0.471 nan 8.270 nan 0.000 0.465 61 V N 1.074 120.807 119.914 -0.302 0.000 2.453 61 V HA -0.202 3.912 4.120 -0.009 0.000 0.247 61 V C 2.203 178.205 176.094 -0.154 0.000 1.048 61 V CA 1.415 63.546 62.300 -0.283 0.000 1.049 61 V CB -0.277 31.320 31.823 -0.377 0.000 0.672 61 V HN 0.206 nan 8.190 nan 0.000 0.457 62 K N 0.057 120.382 120.400 -0.124 0.000 2.103 62 K HA -0.095 4.219 4.320 -0.009 0.000 0.204 62 K C 2.020 178.576 176.600 -0.073 0.000 1.052 62 K CA 0.933 57.172 56.287 -0.080 0.000 0.945 62 K CB -0.474 31.990 32.500 -0.059 0.000 0.722 62 K HN 0.379 nan 8.250 nan 0.000 0.443 63 N N 1.790 120.444 118.700 -0.076 0.000 2.149 63 N HA -0.160 4.575 4.740 -0.009 0.000 0.188 63 N C 1.282 176.753 175.510 -0.065 0.000 1.019 63 N CA 1.290 54.301 53.050 -0.064 0.000 0.857 63 N CB -0.319 38.133 38.487 -0.059 0.000 0.997 63 N HN 0.177 nan 8.380 nan 0.000 0.426 64 D N 0.614 120.968 120.400 -0.076 0.000 2.097 64 D HA -0.105 4.530 4.640 -0.009 0.000 0.195 64 D C 1.871 178.134 176.300 -0.062 0.000 0.989 64 D CA 0.969 54.927 54.000 -0.069 0.000 0.827 64 D CB -0.223 40.528 40.800 -0.081 0.000 0.966 64 D HN 0.330 nan 8.370 nan 0.000 0.456 65 E N 0.369 120.531 120.200 -0.063 0.000 2.023 65 E HA -0.180 4.165 4.350 -0.009 0.000 0.196 65 E C 2.177 178.736 176.600 -0.068 0.000 1.003 65 E CA 1.040 57.405 56.400 -0.058 0.000 0.809 65 E CB -0.039 29.629 29.700 -0.053 0.000 0.755 65 E HN 0.288 nan 8.360 nan 0.000 0.449 66 Q N 0.234 119.992 119.800 -0.071 0.000 2.152 66 Q HA -0.242 4.092 4.340 -0.009 0.000 0.206 66 Q C 1.698 177.643 176.000 -0.091 0.000 0.985 66 Q CA 1.510 57.263 55.803 -0.083 0.000 0.863 66 Q CB -0.089 28.610 28.738 -0.067 0.000 0.904 66 Q HN 0.262 nan 8.270 nan 0.000 0.422 67 D N -0.521 119.837 120.400 -0.071 0.000 2.084 67 D HA -0.133 4.501 4.640 -0.009 0.000 0.194 67 D C 1.881 178.142 176.300 -0.065 0.000 0.990 67 D CA 0.965 54.928 54.000 -0.061 0.000 0.826 67 D CB -0.174 40.596 40.800 -0.048 0.000 0.971 67 D HN 0.001 nan 8.370 nan 0.000 0.453 68 V N 0.694 120.571 119.914 -0.062 0.000 2.231 68 V HA -0.307 3.807 4.120 -0.009 0.000 0.248 68 V C 2.434 178.481 176.094 -0.078 0.000 1.054 68 V CA 2.314 64.581 62.300 -0.055 0.000 1.015 68 V CB -0.699 31.097 31.823 -0.046 0.000 0.638 68 V HN 0.243 nan 8.190 nan 0.000 0.444 69 E N 0.212 120.341 120.200 -0.119 0.000 2.114 69 E HA -0.259 4.085 4.350 -0.009 0.000 0.199 69 E C 1.995 178.393 176.600 -0.335 0.000 1.008 69 E CA 1.941 58.210 56.400 -0.219 0.000 0.810 69 E CB -0.464 29.083 29.700 -0.255 0.000 0.739 69 E HN 0.559 nan 8.360 nan 0.000 0.456 70 L N 0.093 121.173 121.223 -0.238 0.000 1.971 70 L HA -0.246 4.088 4.340 -0.009 0.000 0.215 70 L C 2.652 179.491 176.870 -0.051 0.000 1.072 70 L CA 1.594 56.337 54.840 -0.161 0.000 0.758 70 L CB -0.720 41.287 42.059 -0.087 0.000 0.889 70 L HN 0.321 nan 8.230 nan 0.000 0.433 71 A N -0.473 122.324 122.820 -0.037 0.000 1.978 71 A HA -0.305 4.009 4.320 -0.009 0.000 0.220 71 A C 1.941 179.540 177.584 0.024 0.000 1.170 71 A CA 2.167 54.202 52.037 -0.003 0.000 0.636 71 A CB -0.696 18.297 19.000 -0.012 0.000 0.810 71 A HN 0.533 nan 8.150 nan 0.000 0.448 72 D N -1.309 119.107 120.400 0.027 0.000 2.117 72 D HA -0.176 4.458 4.640 -0.009 0.000 0.198 72 D C 1.711 178.102 176.300 0.152 0.000 0.982 72 D CA 1.504 55.548 54.000 0.074 0.000 0.828 72 D CB -0.243 40.604 40.800 0.078 0.000 0.967 72 D HN 0.529 nan 8.370 nan 0.000 0.464 73 H N 0.244 119.310 119.070 -0.008 0.000 2.353 73 H HA -0.005 4.545 4.556 -0.009 0.000 0.300 73 H C 2.012 177.334 175.328 -0.009 0.000 1.090 73 H CA 1.315 57.358 56.048 -0.008 0.000 1.327 73 H CB -0.211 29.547 29.762 -0.008 0.000 1.383 73 H HN 0.152 nan 8.280 nan 0.000 0.508 74 E N 0.578 120.851 120.200 0.122 0.000 2.021 74 E HA -0.189 4.156 4.350 -0.009 0.000 0.200 74 E C 2.437 179.057 176.600 0.033 0.000 1.015 74 E CA 1.135 57.568 56.400 0.056 0.000 0.824 74 E CB -0.547 29.175 29.700 0.036 0.000 0.762 74 E HN 0.410 nan 8.360 nan 0.000 0.454 75 A N 1.592 124.433 122.820 0.034 0.000 1.881 75 A HA -0.290 4.024 4.320 -0.009 0.000 0.219 75 A C 2.266 179.856 177.584 0.011 0.000 1.215 75 A CA 2.416 54.465 52.037 0.020 0.000 0.648 75 A CB -0.704 18.310 19.000 0.023 0.000 0.832 75 A HN 0.211 nan 8.150 nan 0.000 0.455 76 R N -0.984 119.524 120.500 0.013 0.000 2.092 76 R HA 0.002 4.336 4.340 -0.009 0.000 0.231 76 R C 2.131 178.417 176.300 -0.024 0.000 1.119 76 R CA 1.393 57.488 56.100 -0.009 0.000 0.970 76 R CB -0.486 29.802 30.300 -0.019 0.000 0.864 76 R HN 0.632 nan 8.270 nan 0.000 0.440 77 I N 0.984 121.542 120.570 -0.020 0.000 2.163 77 I HA -0.313 3.851 4.170 -0.009 0.000 0.243 77 I C 2.405 178.509 176.117 -0.023 0.000 1.085 77 I CA 1.431 62.715 61.300 -0.027 0.000 1.347 77 I CB -0.241 37.750 38.000 -0.015 0.000 1.044 77 I HN 0.086 nan 8.210 nan 0.000 0.408 78 K N 0.090 120.482 120.400 -0.012 0.000 2.160 78 K HA -0.226 4.089 4.320 -0.009 0.000 0.206 78 K C 2.257 178.844 176.600 -0.022 0.000 1.047 78 K CA 1.324 57.603 56.287 -0.013 0.000 0.930 78 K CB 0.028 32.525 32.500 -0.005 0.000 0.720 78 K HN 0.305 nan 8.250 nan 0.000 0.450 79 Q N -0.042 119.744 119.800 -0.024 0.000 2.204 79 Q HA 0.018 4.352 4.340 -0.009 0.000 0.198 79 Q C 2.138 178.108 176.000 -0.050 0.000 0.946 79 Q CA 0.535 56.320 55.803 -0.031 0.000 0.859 79 Q CB 0.178 28.902 28.738 -0.023 0.000 0.946 79 Q HN 0.344 nan 8.270 nan 0.000 0.474 80 L N 0.590 121.782 121.223 -0.051 0.000 2.042 80 L HA -0.235 4.100 4.340 -0.009 0.000 0.210 80 L C 2.586 179.405 176.870 -0.085 0.000 1.076 80 L CA 1.196 55.995 54.840 -0.068 0.000 0.749 80 L CB -0.321 41.704 42.059 -0.056 0.000 0.893 80 L HN 0.106 nan 8.230 nan 0.000 0.432 81 R N 0.649 121.112 120.500 -0.062 0.000 2.096 81 R HA -0.103 4.231 4.340 -0.009 0.000 0.235 81 R C 1.978 178.237 176.300 -0.068 0.000 1.127 81 R CA 1.554 57.620 56.100 -0.058 0.000 0.968 81 R CB -0.635 29.642 30.300 -0.037 0.000 0.861 81 R HN 0.336 nan 8.270 nan 0.000 0.440 82 I N 0.474 121.006 120.570 -0.064 0.000 2.252 82 I HA -0.235 3.930 4.170 -0.009 0.000 0.245 82 I C 1.085 177.138 176.117 -0.107 0.000 1.102 82 I CA 1.546 62.807 61.300 -0.064 0.000 1.385 82 I CB -0.393 37.581 38.000 -0.044 0.000 1.064 82 I HN 0.109 nan 8.210 nan 0.000 0.414 83 D N 0.561 120.869 120.400 -0.153 0.000 2.269 83 D HA -0.112 4.523 4.640 -0.009 0.000 0.208 83 D C 2.215 178.194 176.300 -0.535 0.000 0.963 83 D CA 1.122 54.945 54.000 -0.295 0.000 0.864 83 D CB -0.242 40.402 40.800 -0.260 0.000 0.936 83 D HN 0.363 nan 8.370 nan 0.000 0.505 84 V N -0.687 119.037 119.914 -0.317 0.000 2.346 84 V HA -0.124 3.990 4.120 -0.009 0.000 0.244 84 V C 1.670 177.694 176.094 -0.116 0.000 1.037 84 V CA 1.398 63.549 62.300 -0.248 0.000 1.029 84 V CB -0.575 31.180 31.823 -0.114 0.000 0.663 84 V HN -0.124 nan 8.190 nan 0.000 0.454 85 D N 0.877 121.229 120.400 -0.079 0.000 2.182 85 D HA -0.210 4.424 4.640 -0.009 0.000 0.201 85 D C 2.031 178.329 176.300 -0.004 0.000 0.986 85 D CA 1.866 55.849 54.000 -0.028 0.000 0.847 85 D CB -0.463 40.321 40.800 -0.026 0.000 0.942 85 D HN 0.747 nan 8.370 nan 0.000 0.467 86 D N 0.553 120.940 120.400 -0.022 0.000 2.084 86 D HA -0.192 4.443 4.640 -0.009 0.000 0.194 86 D C 1.707 178.096 176.300 0.148 0.000 0.990 86 D CA 0.977 55.005 54.000 0.047 0.000 0.826 86 D CB -0.224 40.605 40.800 0.048 0.000 0.971 86 D HN 0.410 nan 8.370 nan 0.000 0.453 87 H N -0.174 118.894 119.070 -0.003 0.000 2.353 87 H HA -0.119 4.432 4.556 -0.009 0.000 0.298 87 H C 2.149 177.476 175.328 -0.003 0.000 1.103 87 H CA 0.936 56.982 56.048 -0.003 0.000 1.293 87 H CB 0.186 29.946 29.762 -0.004 0.000 1.372 87 H HN 0.151 nan 8.280 nan 0.000 0.501 88 E N 0.883 121.159 120.200 0.127 0.000 2.049 88 E HA -0.151 4.194 4.350 -0.009 0.000 0.198 88 E C 2.479 179.107 176.600 0.047 0.000 1.007 88 E CA 1.138 57.577 56.400 0.066 0.000 0.809 88 E CB -0.296 29.425 29.700 0.035 0.000 0.749 88 E HN 0.195 nan 8.360 nan 0.000 0.450 89 S N -0.240 115.486 115.700 0.044 0.000 2.356 89 S HA -0.125 4.340 4.470 -0.009 0.000 0.223 89 S C 2.023 176.639 174.600 0.026 0.000 1.032 89 S CA 1.343 59.560 58.200 0.030 0.000 1.005 89 S CB -0.102 63.113 63.200 0.026 0.000 0.867 89 S HN 0.179 nan 8.310 nan 0.000 0.449 90 R N 0.799 121.320 120.500 0.034 0.000 2.083 90 R HA 0.003 4.337 4.340 -0.009 0.000 0.237 90 R C 2.208 178.510 176.300 0.003 0.000 1.137 90 R CA 1.577 57.687 56.100 0.017 0.000 0.951 90 R CB -0.445 29.863 30.300 0.015 0.000 0.851 90 R HN 0.415 nan 8.270 nan 0.000 0.434 91 I N -0.258 120.316 120.570 0.007 0.000 2.226 91 I HA -0.266 3.898 4.170 -0.009 0.000 0.245 91 I C 1.793 177.911 176.117 0.002 0.000 1.100 91 I CA 1.502 62.800 61.300 -0.003 0.000 1.374 91 I CB -0.660 37.343 38.000 0.005 0.000 1.057 91 I HN 0.230 nan 8.210 nan 0.000 0.413 92 T N 0.888 115.447 114.554 0.009 0.000 2.915 92 T HA -0.056 4.288 4.350 -0.009 0.000 0.269 92 T C 1.992 176.694 174.700 0.003 0.000 1.071 92 T CA 1.250 63.354 62.100 0.007 0.000 1.132 92 T CB -0.138 68.736 68.868 0.009 0.000 0.878 92 T HN 0.483 nan 8.240 nan 0.000 0.479 93 A N 2.073 124.895 122.820 0.003 0.000 1.898 93 A HA -0.051 4.264 4.320 -0.009 0.000 0.214 93 A C 2.265 179.848 177.584 -0.002 0.000 1.183 93 A CA 1.090 53.128 52.037 0.001 0.000 0.622 93 A CB -0.486 18.516 19.000 0.003 0.000 0.824 93 A HN 0.324 nan 8.150 nan 0.000 0.444 94 N N 0.070 118.767 118.700 -0.005 0.000 2.120 94 N HA -0.103 4.631 4.740 -0.009 0.000 0.188 94 N C 1.694 177.200 175.510 -0.007 0.000 1.024 94 N CA 1.976 55.020 53.050 -0.009 0.000 0.852 94 N CB -0.743 37.735 38.487 -0.015 0.000 1.003 94 N HN 0.484 nan 8.380 nan 0.000 0.424 95 T N 1.350 115.901 114.554 -0.005 0.000 2.788 95 T HA -0.042 4.302 4.350 -0.009 0.000 0.268 95 T C 1.717 176.415 174.700 -0.003 0.000 1.044 95 T CA 0.896 62.994 62.100 -0.004 0.000 1.139 95 T CB 0.067 68.934 68.868 -0.002 0.000 0.867 95 T HN 0.142 nan 8.240 nan 0.000 0.454 96 K N 1.605 122.004 120.400 -0.002 0.000 2.057 96 K HA 0.121 4.435 4.320 -0.009 0.000 0.207 96 K C 2.575 179.174 176.600 -0.002 0.000 1.049 96 K CA 1.281 57.567 56.287 -0.001 0.000 0.931 96 K CB -0.783 31.717 32.500 -0.000 0.000 0.714 96 K HN 0.388 nan 8.250 nan 0.000 0.440 97 A N 1.431 124.250 122.820 -0.003 0.000 1.898 97 A HA -0.074 4.240 4.320 -0.009 0.000 0.216 97 A C 2.280 179.862 177.584 -0.004 0.000 1.181 97 A CA 0.965 53.000 52.037 -0.003 0.000 0.620 97 A CB -0.465 18.532 19.000 -0.004 0.000 0.819 97 A HN 0.162 nan 8.150 nan 0.000 0.442 98 I N -0.234 120.333 120.570 -0.004 0.000 2.127 98 I HA -0.243 3.921 4.170 -0.009 0.000 0.241 98 I C 2.911 179.026 176.117 -0.004 0.000 1.075 98 I CA 2.047 63.344 61.300 -0.005 0.000 1.334 98 I CB -0.806 37.191 38.000 -0.005 0.000 1.040 98 I HN 0.523 nan 8.210 nan 0.000 0.405 99 T N 0.257 114.809 114.554 -0.003 0.000 2.821 99 T HA -0.086 4.258 4.350 -0.009 0.000 0.267 99 T C 1.946 176.645 174.700 -0.002 0.000 1.046 99 T CA 1.310 63.408 62.100 -0.002 0.000 1.139 99 T CB -0.156 68.711 68.868 -0.002 0.000 0.871 99 T HN 0.365 nan 8.240 nan 0.000 0.454 100 A N 0.987 123.806 122.820 -0.002 0.000 2.019 100 A HA 0.212 4.526 4.320 -0.009 0.000 0.219 100 A C 2.395 179.977 177.584 -0.002 0.000 1.164 100 A CA 1.159 53.195 52.037 -0.002 0.000 0.644 100 A CB -0.752 18.247 19.000 -0.002 0.000 0.805 100 A HN 0.600 nan 8.150 nan 0.000 0.449 101 L N -1.084 120.137 121.223 -0.002 0.000 2.395 101 L HA -0.072 4.262 4.340 -0.009 0.000 0.218 101 L C 2.033 178.901 176.870 -0.002 0.000 1.130 101 L CA 0.833 55.672 54.840 -0.003 0.000 0.826 101 L CB -0.372 41.685 42.059 -0.003 0.000 0.941 101 L HN 0.484 nan 8.230 nan 0.000 0.451 102 N N -0.740 117.959 118.700 -0.002 0.000 2.300 102 N HA -0.129 4.605 4.740 -0.009 0.000 0.179 102 N C 1.908 177.417 175.510 -0.002 0.000 1.016 102 N CA 0.907 53.955 53.050 -0.002 0.000 0.876 102 N CB 0.287 38.773 38.487 -0.002 0.000 0.979 102 N HN 0.204 nan 8.380 nan 0.000 0.432 103 V N -1.036 118.877 119.914 -0.002 0.000 2.427 103 V HA -0.076 4.038 4.120 -0.009 0.000 0.248 103 V C 2.157 178.250 176.094 -0.002 0.000 1.051 103 V CA 1.201 63.500 62.300 -0.001 0.000 1.048 103 V CB -0.540 31.282 31.823 -0.001 0.000 0.666 103 V HN 0.214 nan 8.190 nan 0.000 0.456 104 R N 0.280 120.779 120.500 -0.002 0.000 2.115 104 R HA -0.143 4.192 4.340 -0.009 0.000 0.239 104 R C 2.365 178.663 176.300 -0.002 0.000 1.133 104 R CA 2.327 58.426 56.100 -0.002 0.000 0.935 104 R CB -0.755 29.544 30.300 -0.002 0.000 0.853 104 R HN 0.567 nan 8.270 nan 0.000 0.433 105 V N -0.186 119.727 119.914 -0.002 0.000 2.261 105 V HA -0.260 3.854 4.120 -0.009 0.000 0.246 105 V C 2.552 178.645 176.094 -0.002 0.000 1.047 105 V CA 2.345 64.644 62.300 -0.002 0.000 1.015 105 V CB -0.853 30.969 31.823 -0.002 0.000 0.642 105 V HN 0.519 nan 8.190 nan 0.000 0.446 106 T N 0.226 114.779 114.554 -0.002 0.000 2.720 106 T HA -0.232 4.112 4.350 -0.009 0.000 0.268 106 T C 1.927 176.626 174.700 -0.001 0.000 1.037 106 T CA 2.716 64.815 62.100 -0.001 0.000 1.144 106 T CB -0.499 68.368 68.868 -0.001 0.000 0.864 106 T HN 0.754 nan 8.240 nan 0.000 0.444 107 T N 0.986 115.539 114.554 -0.001 0.000 2.708 107 T HA 0.086 4.431 4.350 -0.009 0.000 0.266 107 T C 2.346 177.045 174.700 -0.001 0.000 1.037 107 T CA 1.308 63.407 62.100 -0.001 0.000 1.146 107 T CB -1.139 67.728 68.868 -0.001 0.000 0.865 107 T HN 0.469 nan 8.240 nan 0.000 0.435 108 A N 2.370 125.189 122.820 -0.001 0.000 1.971 108 A HA -0.293 4.022 4.320 -0.009 0.000 0.222 108 A C 2.251 179.835 177.584 -0.001 0.000 1.182 108 A CA 2.206 54.242 52.037 -0.001 0.000 0.649 108 A CB -0.845 18.154 19.000 -0.002 0.000 0.818 108 A HN 0.736 nan 8.150 nan 0.000 0.458 109 E N -1.111 119.088 120.200 -0.001 0.000 2.158 109 E HA 0.006 4.351 4.350 -0.009 0.000 0.191 109 E C 2.152 178.751 176.600 -0.001 0.000 0.982 109 E CA 0.552 56.951 56.400 -0.001 0.000 0.823 109 E CB -0.355 29.344 29.700 -0.001 0.000 0.766 109 E HN 0.604 nan 8.360 nan 0.000 0.468 110 G N 1.443 110.242 108.800 -0.001 0.000 2.408 110 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.217 110 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.217 110 G C 1.363 176.263 174.900 -0.001 0.000 1.150 110 G CA 0.388 45.487 45.100 -0.001 0.000 0.776 110 G HN 0.137 nan 8.290 nan 0.000 0.542 111 E N 0.122 120.322 120.200 -0.001 0.000 2.051 111 E HA -0.097 4.247 4.350 -0.009 0.000 0.192 111 E C 2.526 179.126 176.600 -0.001 0.000 0.991 111 E CA 0.721 57.120 56.400 -0.001 0.000 0.799 111 E CB -0.153 29.546 29.700 -0.001 0.000 0.748 111 E HN 0.460 nan 8.360 nan 0.000 0.449 112 I N 1.388 121.957 120.570 -0.001 0.000 2.208 112 I HA -0.279 3.885 4.170 -0.009 0.000 0.245 112 I C 2.475 178.591 176.117 -0.001 0.000 1.097 112 I CA 1.330 62.629 61.300 -0.001 0.000 1.363 112 I CB -0.230 37.769 38.000 -0.001 0.000 1.051 112 I HN 0.043 nan 8.210 nan 0.000 0.413 113 A N -1.096 121.723 122.820 -0.001 0.000 2.014 113 A HA -0.136 4.179 4.320 -0.009 0.000 0.218 113 A C 2.450 180.034 177.584 -0.001 0.000 1.163 113 A CA 1.694 53.731 52.037 -0.001 0.000 0.652 113 A CB -0.554 18.445 19.000 -0.001 0.000 0.808 113 A HN 0.338 nan 8.150 nan 0.000 0.449 114 S N -0.586 115.114 115.700 -0.001 0.000 2.387 114 S HA -0.003 4.461 4.470 -0.009 0.000 0.226 114 S C 1.823 176.422 174.600 -0.001 0.000 1.026 114 S CA 0.960 59.160 58.200 -0.001 0.000 0.972 114 S CB -0.364 62.835 63.200 -0.001 0.000 0.814 114 S HN 0.534 nan 8.310 nan 0.000 0.477 115 L N 1.155 122.378 121.223 -0.001 0.000 2.005 115 L HA -0.160 4.174 4.340 -0.009 0.000 0.207 115 L C 2.711 179.580 176.870 -0.001 0.000 1.072 115 L CA 1.397 56.236 54.840 -0.001 0.000 0.744 115 L CB -0.563 41.495 42.059 -0.001 0.000 0.895 115 L HN 0.323 nan 8.230 nan 0.000 0.433 116 Q N -0.828 118.972 119.800 -0.001 0.000 2.133 116 Q HA -0.255 4.079 4.340 -0.009 0.000 0.208 116 Q C 2.124 178.123 176.000 -0.001 0.000 0.991 116 Q CA 2.295 58.097 55.803 -0.001 0.000 0.867 116 Q CB -0.413 28.324 28.738 -0.001 0.000 0.911 116 Q HN 0.509 nan 8.270 nan 0.000 0.417 117 T N 0.661 115.214 114.554 -0.001 0.000 2.708 117 T HA -0.138 4.206 4.350 -0.009 0.000 0.266 117 T C 1.525 176.225 174.700 -0.001 0.000 1.037 117 T CA 1.562 63.661 62.100 -0.001 0.000 1.146 117 T CB -0.273 68.595 68.868 -0.001 0.000 0.865 117 T HN 0.226 nan 8.240 nan 0.000 0.435 118 N N 0.204 118.903 118.700 -0.001 0.000 2.396 118 N HA 0.010 4.744 4.740 -0.009 0.000 0.180 118 N C 1.537 177.046 175.510 -0.001 0.000 1.028 118 N CA 0.291 53.340 53.050 -0.001 0.000 0.893 118 N CB -0.067 38.419 38.487 -0.001 0.000 0.967 118 N HN 0.154 nan 8.380 nan 0.000 0.440 119 V N -0.885 119.028 119.914 -0.001 0.000 2.725 119 V HA -0.044 4.070 4.120 -0.009 0.000 0.247 119 V C 2.217 178.311 176.094 -0.001 0.000 1.058 119 V CA 1.337 63.636 62.300 -0.001 0.000 1.080 119 V CB -0.250 31.572 31.823 -0.001 0.000 0.713 119 V HN 0.365 nan 8.190 nan 0.000 0.465 120 S N 1.047 116.746 115.700 -0.001 0.000 2.356 120 S HA -0.186 4.279 4.470 -0.009 0.000 0.223 120 S C 2.187 176.786 174.600 -0.001 0.000 1.032 120 S CA 1.772 59.972 58.200 -0.001 0.000 1.005 120 S CB -0.342 62.857 63.200 -0.001 0.000 0.867 120 S HN 0.565 nan 8.310 nan 0.000 0.449 121 A N 1.722 124.542 122.820 -0.001 0.000 1.948 121 A HA -0.024 4.290 4.320 -0.009 0.000 0.220 121 A C 2.227 179.810 177.584 -0.001 0.000 1.177 121 A CA 1.673 53.710 52.037 -0.001 0.000 0.636 121 A CB -0.925 18.075 19.000 -0.001 0.000 0.815 121 A HN 0.539 nan 8.150 nan 0.000 0.449 122 L N 0.127 121.349 121.223 -0.001 0.000 2.017 122 L HA -0.170 4.165 4.340 -0.009 0.000 0.208 122 L C 1.857 178.726 176.870 -0.002 0.000 1.073 122 L CA 2.321 57.160 54.840 -0.002 0.000 0.745 122 L CB -1.539 40.519 42.059 -0.002 0.000 0.894 122 L HN 0.401 nan 8.230 nan 0.000 0.432 123 D N -0.826 119.573 120.400 -0.001 0.000 2.149 123 D HA -0.199 4.436 4.640 -0.009 0.000 0.194 123 D C 2.112 178.412 176.300 -0.001 0.000 1.001 123 D CA 1.545 55.544 54.000 -0.001 0.000 0.849 123 D CB -0.383 40.417 40.800 -0.001 0.000 0.939 123 D HN 0.434 nan 8.370 nan 0.000 0.449 124 G N -0.125 108.675 108.800 -0.001 0.000 2.404 124 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.215 124 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.215 124 G C 1.559 176.459 174.900 -0.001 0.000 1.174 124 G CA 0.272 45.371 45.100 -0.001 0.000 0.780 124 G HN 0.201 nan 8.290 nan 0.000 0.537 125 R N -0.198 120.301 120.500 -0.002 0.000 2.235 125 R HA 0.079 4.414 4.340 -0.009 0.000 0.213 125 R C 2.390 178.688 176.300 -0.002 0.000 1.059 125 R CA 0.485 56.584 56.100 -0.002 0.000 0.997 125 R CB -0.094 30.205 30.300 -0.003 0.000 0.884 125 R HN 0.328 nan 8.270 nan 0.000 0.462 126 V N -0.133 119.780 119.914 -0.002 0.000 2.446 126 V HA -0.141 3.974 4.120 -0.009 0.000 0.244 126 V C 2.066 178.159 176.094 -0.002 0.000 1.039 126 V CA 1.722 64.021 62.300 -0.002 0.000 1.045 126 V CB -0.218 31.604 31.823 -0.002 0.000 0.681 126 V HN 0.277 nan 8.190 nan 0.000 0.459 127 T N 0.275 114.828 114.554 -0.001 0.000 2.684 127 T HA -0.220 4.125 4.350 -0.009 0.000 0.267 127 T C 1.978 176.678 174.700 0.000 0.000 1.036 127 T CA 2.372 64.472 62.100 -0.000 0.000 1.148 127 T CB -0.352 68.516 68.868 0.000 0.000 0.863 127 T HN 0.573 nan 8.240 nan 0.000 0.436 128 T N 1.942 116.496 114.554 -0.000 0.000 2.674 128 T HA -0.022 4.322 4.350 -0.009 0.000 0.265 128 T C 2.381 177.080 174.700 -0.001 0.000 1.039 128 T CA 1.199 63.299 62.100 -0.000 0.000 1.150 128 T CB -0.636 68.232 68.868 -0.001 0.000 0.864 128 T HN 0.429 nan 8.240 nan 0.000 0.427 129 A N 1.606 124.425 122.820 -0.002 0.000 1.865 129 A HA -0.177 4.137 4.320 -0.009 0.000 0.217 129 A C 2.206 179.788 177.584 -0.004 0.000 1.191 129 A CA 1.960 53.994 52.037 -0.004 0.000 0.623 129 A CB -0.815 18.181 19.000 -0.006 0.000 0.826 129 A HN 0.560 nan 8.150 nan 0.000 0.444 130 E N -0.240 119.959 120.200 -0.002 0.000 2.114 130 E HA -0.249 4.096 4.350 -0.009 0.000 0.199 130 E C 1.869 178.470 176.600 0.002 0.000 1.008 130 E CA 1.814 58.214 56.400 -0.000 0.000 0.810 130 E CB -0.265 29.436 29.700 0.000 0.000 0.739 130 E HN 0.806 nan 8.360 nan 0.000 0.456 131 N N -0.190 118.512 118.700 0.003 0.000 2.250 131 N HA -0.066 4.668 4.740 -0.009 0.000 0.181 131 N C 1.455 176.969 175.510 0.006 0.000 1.017 131 N CA 0.870 53.923 53.050 0.005 0.000 0.866 131 N CB -0.045 38.444 38.487 0.005 0.000 0.985 131 N HN 0.123 nan 8.380 nan 0.000 0.429 132 N N 0.758 119.460 118.700 0.003 0.000 2.223 132 N HA -0.108 4.626 4.740 -0.009 0.000 0.185 132 N C 1.844 177.355 175.510 0.002 0.000 1.016 132 N CA 0.901 53.953 53.050 0.002 0.000 0.863 132 N CB -0.047 38.439 38.487 -0.002 0.000 0.983 132 N HN 0.389 nan 8.380 nan 0.000 0.429 133 I N -2.064 118.505 120.570 -0.002 0.000 2.703 133 I HA 0.012 4.177 4.170 -0.009 0.000 0.259 133 I C 2.264 178.386 176.117 0.009 0.000 1.151 133 I CA 0.728 62.024 61.300 -0.007 0.000 1.470 133 I CB -0.287 37.703 38.000 -0.017 0.000 1.112 133 I HN -0.076 nan 8.210 nan 0.000 0.437 134 S N 1.777 117.485 115.700 0.014 0.000 2.370 134 S HA -0.171 4.294 4.470 -0.009 0.000 0.226 134 S C 2.304 176.925 174.600 0.036 0.000 1.033 134 S CA 1.482 59.698 58.200 0.025 0.000 1.011 134 S CB -0.674 62.537 63.200 0.019 0.000 0.852 134 S HN 0.672 nan 8.310 nan 0.000 0.457 135 A N 1.230 124.067 122.820 0.029 0.000 1.972 135 A HA 0.074 4.389 4.320 -0.009 0.000 0.219 135 A C 2.131 179.746 177.584 0.052 0.000 1.169 135 A CA 1.323 53.380 52.037 0.034 0.000 0.635 135 A CB -0.628 18.386 19.000 0.023 0.000 0.810 135 A HN 0.527 nan 8.150 nan 0.000 0.446 136 L N -0.704 120.548 121.223 0.049 0.000 2.027 136 L HA -0.137 4.197 4.340 -0.009 0.000 0.206 136 L C 2.532 179.511 176.870 0.181 0.000 1.074 136 L CA 2.030 56.914 54.840 0.073 0.000 0.745 136 L CB -1.619 40.441 42.059 0.002 0.000 0.898 136 L HN 0.473 nan 8.230 nan 0.000 0.433 137 Q N -0.795 119.100 119.800 0.158 0.000 2.197 137 Q HA -0.244 4.090 4.340 -0.009 0.000 0.211 137 Q C 2.000 178.145 176.000 0.242 0.000 0.993 137 Q CA 2.432 58.391 55.803 0.260 0.000 0.883 137 Q CB -0.182 28.637 28.738 0.135 0.000 0.916 137 Q HN 0.559 nan 8.270 nan 0.000 0.418 138 A N -0.879 122.018 122.820 0.129 0.000 2.178 138 A HA -0.037 4.277 4.320 -0.009 0.000 0.211 138 A C 1.163 178.770 177.584 0.038 0.000 1.157 138 A CA 1.178 53.249 52.037 0.058 0.000 0.780 138 A CB 0.311 19.335 19.000 0.039 0.000 0.828 138 A HN 0.289 nan 8.150 nan 0.000 0.476 139 D N -2.312 118.140 120.400 0.086 0.000 2.520 139 D HA 0.139 4.774 4.640 -0.009 0.000 0.223 139 D C -0.053 176.300 176.300 0.087 0.000 1.186 139 D CA -0.312 53.724 54.000 0.059 0.000 0.821 139 D CB 0.172 41.008 40.800 0.061 0.000 1.072 139 D HN 0.460 nan 8.370 nan 0.000 0.518 140 Y N 0.181 120.483 120.300 0.003 0.000 2.304 140 Y HA 0.523 5.068 4.550 -0.009 0.000 0.328 140 Y C -0.176 175.726 175.900 0.005 0.000 1.123 140 Y CA -1.361 56.742 58.100 0.004 0.000 1.218 140 Y CB 0.624 39.086 38.460 0.004 0.000 1.207 140 Y HN -0.329 nan 8.280 nan 0.000 0.495 141 V N 4.525 124.434 119.914 -0.008 0.000 2.485 141 V HA 0.020 4.134 4.120 -0.009 0.000 0.287 141 V C 0.681 176.720 176.094 -0.092 0.000 1.022 141 V CA -0.121 62.128 62.300 -0.085 0.000 1.067 141 V CB 0.212 32.038 31.823 0.006 0.000 0.967 141 V HN 0.911 nan 8.190 nan 0.000 0.479 142 S N 3.762 119.310 115.700 -0.254 0.000 2.549 142 S HA 0.189 4.653 4.470 -0.009 0.000 0.279 142 S C 1.162 175.783 174.600 0.035 0.000 1.321 142 S CA -0.463 57.672 58.200 -0.108 0.000 1.054 142 S CB 0.582 63.672 63.200 -0.183 0.000 0.899 142 S HN 0.800 nan 8.310 nan 0.000 0.497 143 K N 1.750 122.218 120.400 0.113 0.000 2.228 143 K HA -0.035 4.279 4.320 -0.009 0.000 0.202 143 K C 1.826 178.453 176.600 0.046 0.000 1.051 143 K CA 1.446 57.776 56.287 0.071 0.000 0.960 143 K CB -0.091 32.455 32.500 0.076 0.000 0.743 143 K HN 0.849 nan 8.250 nan 0.000 0.458 144 T N -1.341 113.242 114.554 0.049 0.000 3.044 144 T HA 0.214 4.559 4.350 -0.009 0.000 0.255 144 T C 0.985 175.691 174.700 0.010 0.000 1.073 144 T CA -0.042 62.077 62.100 0.032 0.000 1.125 144 T CB -0.001 68.891 68.868 0.040 0.000 0.908 144 T HN 0.067 nan 8.240 nan 0.000 0.480 145 A N 2.363 125.178 122.820 -0.008 0.000 2.586 145 A HA 0.351 4.665 4.320 -0.009 0.000 0.231 145 A C 1.758 179.331 177.584 -0.018 0.000 1.055 145 A CA 0.581 52.603 52.037 -0.026 0.000 0.756 145 A CB -0.015 18.948 19.000 -0.061 0.000 0.988 145 A HN 0.568 nan 8.150 nan 0.000 0.509 146 T N -0.335 114.209 114.554 -0.017 0.000 2.983 146 T HA 0.075 4.420 4.350 -0.009 0.000 0.250 146 T C 1.026 175.715 174.700 -0.018 0.000 1.037 146 T CA 1.167 63.259 62.100 -0.013 0.000 1.142 146 T CB -0.471 68.392 68.868 -0.009 0.000 0.876 146 T HN 0.603 nan 8.240 nan 0.000 0.455 147 T N 3.120 117.660 114.554 -0.023 0.000 2.901 147 T HA 0.336 4.681 4.350 -0.009 0.000 0.301 147 T C 0.247 174.928 174.700 -0.031 0.000 1.012 147 T CA -0.066 62.018 62.100 -0.025 0.000 1.135 147 T CB 0.557 69.410 68.868 -0.026 0.000 0.936 147 T HN 0.432 nan 8.240 nan 0.000 0.539 148 S N 3.101 118.785 115.700 -0.028 0.000 2.571 148 S HA -0.007 4.458 4.470 -0.009 0.000 0.298 148 S C -0.032 174.546 174.600 -0.037 0.000 1.280 148 S CA 0.237 58.419 58.200 -0.030 0.000 1.052 148 S CB 0.114 63.298 63.200 -0.026 0.000 0.799 148 S HN 0.628 nan 8.310 nan 0.000 0.501 149 Q N 2.202 121.979 119.800 -0.038 0.000 2.337 149 Q HA 0.474 4.809 4.340 -0.009 0.000 0.266 149 Q C -0.910 175.069 176.000 -0.035 0.000 1.023 149 Q CA -0.745 55.032 55.803 -0.043 0.000 0.829 149 Q CB 1.917 30.625 28.738 -0.050 0.000 1.306 149 Q HN 0.686 nan 8.270 nan 0.000 0.449 150 S N 1.995 117.675 115.700 -0.033 0.000 2.501 150 S HA 0.697 5.162 4.470 -0.009 0.000 0.301 150 S C -0.680 173.906 174.600 -0.022 0.000 1.096 150 S CA -0.802 57.382 58.200 -0.027 0.000 1.063 150 S CB 1.153 64.338 63.200 -0.025 0.000 1.042 150 S HN 0.360 nan 8.310 nan 0.000 0.494 151 L N 1.545 122.757 121.223 -0.018 0.000 2.334 151 L HA 0.742 5.076 4.340 -0.009 0.000 0.276 151 L C 0.573 177.438 176.870 -0.008 0.000 1.014 151 L CA -0.250 54.584 54.840 -0.009 0.000 0.815 151 L CB 1.830 43.887 42.059 -0.003 0.000 1.268 151 L HN 0.969 nan 8.230 nan 0.000 0.428 152 A N 0.904 123.722 122.820 -0.004 0.000 2.538 152 A HA 0.451 4.765 4.320 -0.009 0.000 0.269 152 A C 0.327 177.911 177.584 0.000 0.000 1.231 152 A CA 0.180 52.215 52.037 -0.004 0.000 0.948 152 A CB -0.076 18.922 19.000 -0.004 0.000 1.110 152 A HN 0.596 nan 8.150 nan 0.000 0.529 153 S N 0.035 115.737 115.700 0.003 0.000 2.664 153 S HA 0.796 5.260 4.470 -0.009 0.000 0.304 153 S C -3.004 171.600 174.600 0.007 0.000 1.099 153 S CA -1.333 56.871 58.200 0.007 0.000 1.003 153 S CB 0.901 64.109 63.200 0.014 0.000 1.092 153 S HN 0.051 nan 8.310 nan 0.000 0.525 154 P HA 0.337 nan 4.420 nan 0.000 0.274 154 P C -1.123 176.195 177.300 0.030 0.000 1.231 154 P CA -0.635 62.474 63.100 0.016 0.000 0.790 154 P CB 0.363 32.074 31.700 0.017 0.000 0.951 155 L N 2.543 123.792 121.223 0.043 0.000 2.307 155 L HA 0.390 4.724 4.340 -0.009 0.000 0.284 155 L C 0.024 176.969 176.870 0.125 0.000 1.023 155 L CA -0.541 54.348 54.840 0.082 0.000 0.810 155 L CB 0.989 43.103 42.059 0.093 0.000 1.231 155 L HN 0.504 nan 8.230 nan 0.000 0.423 156 N N 2.627 121.392 118.700 0.109 0.000 2.321 156 N HA 0.551 5.285 4.740 -0.009 0.000 0.299 156 N C -1.467 174.084 175.510 0.067 0.000 1.048 156 N CA -0.518 52.592 53.050 0.100 0.000 0.836 156 N CB 2.459 40.977 38.487 0.051 0.000 1.269 156 N HN 0.315 nan 8.380 nan 0.000 0.486 157 V N 1.514 121.424 119.914 -0.006 0.000 3.126 157 V HA 0.478 4.593 4.120 -0.009 0.000 0.314 157 V C -0.468 175.529 176.094 -0.161 0.000 1.138 157 V CA -0.360 61.853 62.300 -0.146 0.000 1.034 157 V CB 2.362 33.920 31.823 -0.441 0.000 1.075 157 V HN 0.653 nan 8.190 nan 0.000 0.442 158 T N 2.424 116.889 114.554 -0.148 0.000 2.733 158 T HA 0.418 4.762 4.350 -0.009 0.000 0.294 158 T C 0.625 175.237 174.700 -0.146 0.000 0.956 158 T CA 0.907 62.939 62.100 -0.112 0.000 0.987 158 T CB 0.750 69.576 68.868 -0.069 0.000 0.920 158 T HN 1.059 nan 8.240 nan 0.000 0.470 159 T N 2.083 116.561 114.554 -0.128 0.000 10.376 159 T HA -0.208 4.136 4.350 -0.009 0.000 0.366 159 T C 0.291 174.910 174.700 -0.135 0.000 1.790 159 T CA 1.702 63.739 62.100 -0.105 0.000 2.837 159 T CB -1.430 67.391 68.868 -0.078 0.000 2.485 159 T HN 1.190 nan 8.240 nan 0.000 0.947 160 S N -1.371 114.185 115.700 -0.240 0.000 2.707 160 S HA 0.560 5.024 4.470 -0.009 0.000 0.270 160 S C -2.042 172.314 174.600 -0.406 0.000 1.031 160 S CA -1.329 56.726 58.200 -0.241 0.000 0.866 160 S CB 0.832 63.978 63.200 -0.089 0.000 1.114 160 S HN 0.280 nan 8.310 nan 0.000 0.465 161 Y N 0.358 120.654 120.300 -0.006 0.000 2.409 161 Y HA 0.829 5.373 4.550 -0.012 0.000 0.339 161 Y C 0.521 176.416 175.900 -0.009 0.000 1.033 161 Y CA -0.468 57.627 58.100 -0.008 0.000 1.094 161 Y CB 2.481 40.934 38.460 -0.012 0.000 1.210 161 Y HN 0.854 nan 8.280 nan 0.000 0.456 162 S N 1.352 117.149 115.700 0.161 0.000 2.549 162 S HA 0.662 5.127 4.470 -0.009 0.000 0.280 162 S C -1.530 173.110 174.600 0.067 0.000 1.109 162 S CA -0.776 57.474 58.200 0.083 0.000 0.905 162 S CB 1.998 65.226 63.200 0.047 0.000 1.081 162 S HN 0.507 nan 8.310 nan 0.000 0.477 163 V N 1.671 121.608 119.914 0.039 0.000 2.680 163 V HA 0.819 4.933 4.120 -0.009 0.000 0.309 163 V C 0.673 176.776 176.094 0.016 0.000 1.052 163 V CA 0.503 62.816 62.300 0.022 0.000 0.908 163 V CB 0.899 32.727 31.823 0.008 0.000 1.001 163 V HN 1.466 nan 8.190 nan 0.000 0.431 164 G N 3.745 112.552 108.800 0.012 0.000 2.321 164 G HA2 -0.006 3.949 3.960 -0.009 0.000 0.287 164 G HA3 -0.006 3.949 3.960 -0.009 0.000 0.287 164 G C 1.462 176.369 174.900 0.011 0.000 1.018 164 G CA 1.024 46.130 45.100 0.009 0.000 0.855 164 G HN 2.746 nan 8.290 nan 0.000 0.507 165 G N -1.640 107.169 108.800 0.015 0.000 2.155 165 G HA2 -0.314 3.641 3.960 -0.009 0.000 0.257 165 G HA3 -0.314 3.641 3.960 -0.009 0.000 0.257 165 G C 0.305 175.214 174.900 0.014 0.000 0.983 165 G CA 1.183 46.291 45.100 0.015 0.000 0.676 165 G HN 0.970 nan 8.290 nan 0.000 0.528 166 K N 0.275 120.684 120.400 0.016 0.000 2.235 166 K HA 0.406 4.721 4.320 -0.009 0.000 0.266 166 K C 0.421 177.033 176.600 0.020 0.000 0.980 166 K CA -0.935 55.361 56.287 0.014 0.000 0.849 166 K CB 1.392 33.898 32.500 0.011 0.000 1.098 166 K HN 0.154 nan 8.250 nan 0.000 0.445 167 K N 1.938 122.348 120.400 0.018 0.000 2.530 167 K HA -0.062 4.253 4.320 -0.009 0.000 0.280 167 K C 0.186 176.802 176.600 0.028 0.000 1.004 167 K CA 0.618 56.919 56.287 0.022 0.000 1.071 167 K CB 0.347 32.855 32.500 0.013 0.000 0.876 167 K HN 0.396 nan 8.250 nan 0.000 0.487 168 V N 1.377 121.317 119.914 0.044 0.000 3.245 168 V HA 0.242 4.356 4.120 -0.009 0.000 0.246 168 V C -0.128 175.994 176.094 0.047 0.000 1.487 168 V CA -0.210 62.113 62.300 0.037 0.000 1.154 168 V CB 0.452 32.293 31.823 0.030 0.000 0.971 168 V HN 0.411 nan 8.190 nan 0.000 0.443 169 V N 0.662 120.632 119.914 0.093 0.000 2.760 169 V HA 0.967 5.082 4.120 -0.009 0.000 0.309 169 V C 0.369 176.513 176.094 0.083 0.000 1.077 169 V CA 0.444 62.810 62.300 0.109 0.000 0.910 169 V CB 1.301 33.242 31.823 0.196 0.000 1.008 169 V HN 0.451 nan 8.190 nan 0.000 0.424 170 G N 1.433 110.261 108.800 0.046 0.000 3.107 170 G HA2 0.753 4.708 3.960 -0.009 0.000 0.233 170 G HA3 0.753 4.708 3.960 -0.009 0.000 0.233 170 G C -0.139 174.770 174.900 0.015 0.000 1.168 170 G CA -0.160 44.944 45.100 0.007 0.000 0.801 170 G HN 1.099 nan 8.290 nan 0.000 0.605 171 A N -0.372 122.453 122.820 0.008 0.000 2.583 171 A HA 0.354 4.668 4.320 -0.009 0.000 0.231 171 A C 1.450 179.050 177.584 0.026 0.000 1.065 171 A CA 0.953 53.000 52.037 0.017 0.000 0.760 171 A CB -0.038 18.973 19.000 0.019 0.000 1.001 171 A HN 1.038 nan 8.150 nan 0.000 0.509 172 R N 0.660 121.176 120.500 0.027 0.000 2.325 172 R HA 0.064 4.398 4.340 -0.009 0.000 0.214 172 R C -0.495 175.818 176.300 0.022 0.000 0.961 172 R CA 0.275 56.385 56.100 0.017 0.000 1.086 172 R CB -0.096 30.212 30.300 0.014 0.000 1.037 172 R HN 0.630 nan 8.270 nan 0.000 0.493 173 Q N 0.721 120.558 119.800 0.062 0.000 2.449 173 Q HA -0.140 4.195 4.340 -0.009 0.000 0.300 173 Q C -0.600 175.529 176.000 0.215 0.000 1.317 173 Q CA 1.485 57.370 55.803 0.137 0.000 0.836 173 Q CB -1.813 27.002 28.738 0.128 0.000 0.935 173 Q HN 0.711 nan 8.270 nan 0.000 0.305 174 T N -2.545 112.134 114.554 0.209 0.000 2.906 174 T HA 0.680 5.024 4.350 -0.009 0.000 0.283 174 T C 1.155 176.008 174.700 0.255 0.000 1.098 174 T CA -0.145 62.081 62.100 0.209 0.000 0.960 174 T CB 0.767 69.703 68.868 0.112 0.000 1.776 174 T HN 1.245 nan 8.240 nan 0.000 0.594 175 G N -0.049 108.843 108.800 0.152 0.000 2.416 175 G HA2 -0.224 3.730 3.960 -0.009 0.000 0.301 175 G HA3 -0.224 3.730 3.960 -0.009 0.000 0.301 175 G C -0.244 174.695 174.900 0.066 0.000 0.985 175 G CA 0.337 45.487 45.100 0.083 0.000 0.934 175 G HN 0.592 nan 8.290 nan 0.000 0.513 176 W N -1.013 120.291 121.300 0.007 0.000 2.367 176 W HA 0.690 5.345 4.660 -0.009 0.000 0.369 176 W C 0.728 177.250 176.519 0.006 0.000 1.276 176 W CA -0.160 57.190 57.345 0.007 0.000 1.415 176 W CB 1.461 30.926 29.460 0.009 0.000 1.306 176 W HN 0.072 nan 8.180 nan 0.000 0.669 177 T N 1.249 116.007 114.554 0.340 0.000 2.908 177 T HA 0.618 4.962 4.350 -0.009 0.000 0.290 177 T C -0.985 173.879 174.700 0.272 0.000 1.034 177 T CA -0.596 61.627 62.100 0.205 0.000 1.010 177 T CB 1.332 70.243 68.868 0.071 0.000 1.068 177 T HN 0.426 nan 8.240 nan 0.000 0.481 178 A N 2.009 124.924 122.820 0.158 0.000 2.260 178 A HA 0.724 5.039 4.320 -0.009 0.000 0.312 178 A C 0.588 178.231 177.584 0.098 0.000 1.321 178 A CA -0.703 51.408 52.037 0.124 0.000 0.928 178 A CB -0.226 18.819 19.000 0.074 0.000 1.158 178 A HN 1.083 nan 8.150 nan 0.000 0.542 179 A N 2.995 125.882 122.820 0.112 0.000 2.567 179 A HA 0.454 4.769 4.320 -0.009 0.000 0.240 179 A C 0.967 178.582 177.584 0.053 0.000 1.053 179 A CA 0.968 53.054 52.037 0.082 0.000 0.755 179 A CB -0.319 18.733 19.000 0.087 0.000 0.978 179 A HN 1.486 nan 8.150 nan 0.000 0.507 180 T N 1.104 115.684 114.554 0.042 0.000 2.927 180 T HA 0.743 5.088 4.350 -0.009 0.000 0.281 180 T C 0.457 175.174 174.700 0.027 0.000 0.998 180 T CA 0.714 62.833 62.100 0.031 0.000 1.019 180 T CB 1.181 70.065 68.868 0.027 0.000 1.061 180 T HN 2.651 nan 8.240 nan 0.000 0.518 181 G N 1.125 109.938 108.800 0.022 0.000 2.373 181 G HA2 0.215 4.170 3.960 -0.009 0.000 0.634 181 G HA3 0.215 4.170 3.960 -0.009 0.000 0.634 181 G C -0.216 174.694 174.900 0.017 0.000 1.267 181 G CA -0.201 44.911 45.100 0.020 0.000 1.008 181 G HN 1.688 nan 8.290 nan 0.000 0.497 182 T N -1.251 113.314 114.554 0.018 0.000 2.738 182 T HA 0.773 5.118 4.350 -0.009 0.000 0.298 182 T C 0.445 175.153 174.700 0.014 0.000 0.962 182 T CA 0.832 62.941 62.100 0.015 0.000 0.972 182 T CB 1.150 70.028 68.868 0.017 0.000 0.928 182 T HN 2.162 nan 8.240 nan 0.000 0.474 183 A N 4.056 126.879 122.820 0.006 0.000 2.366 183 A HA 0.531 4.846 4.320 -0.009 0.000 0.272 183 A C 0.395 177.977 177.584 -0.004 0.000 1.135 183 A CA -0.860 51.177 52.037 -0.001 0.000 0.804 183 A CB -0.144 18.851 19.000 -0.010 0.000 1.064 183 A HN 0.977 nan 8.150 nan 0.000 0.499 184 N N 1.145 119.840 118.700 -0.008 0.000 2.446 184 N HA 0.363 5.097 4.740 -0.009 0.000 0.265 184 N C -0.114 175.376 175.510 -0.033 0.000 0.975 184 N CA -0.560 52.488 53.050 -0.003 0.000 0.928 184 N CB 1.170 39.674 38.487 0.028 0.000 1.160 184 N HN 0.471 nan 8.380 nan 0.000 0.495 185 K N 1.882 122.267 120.400 -0.025 0.000 2.374 185 K HA 0.254 4.568 4.320 -0.009 0.000 0.196 185 K C 1.172 177.765 176.600 -0.011 0.000 1.023 185 K CA -0.336 55.929 56.287 -0.037 0.000 1.103 185 K CB 0.527 33.010 32.500 -0.029 0.000 0.848 185 K HN 0.601 nan 8.250 nan 0.000 0.528 186 G N 1.140 109.948 108.800 0.014 0.000 2.661 186 G HA2 0.045 3.999 3.960 -0.009 0.000 0.272 186 G HA3 0.045 3.999 3.960 -0.009 0.000 0.272 186 G C 0.051 174.998 174.900 0.078 0.000 1.296 186 G CA -0.685 44.439 45.100 0.040 0.000 0.998 186 G HN 0.012 nan 8.290 nan 0.000 0.553 187 V N -0.111 119.855 119.914 0.087 0.000 2.584 187 V HA 0.105 4.219 4.120 -0.009 0.000 0.303 187 V C -0.266 175.955 176.094 0.211 0.000 1.035 187 V CA 0.403 62.769 62.300 0.111 0.000 1.172 187 V CB -0.108 31.753 31.823 0.063 0.000 0.896 187 V HN 0.402 nan 8.190 nan 0.000 0.486 188 F N 3.852 123.797 119.950 -0.008 0.000 2.434 188 F HA 0.366 4.887 4.527 -0.009 0.000 0.355 188 F C 0.383 176.171 175.800 -0.021 0.000 1.115 188 F CA -1.311 56.682 58.000 -0.010 0.000 1.010 188 F CB 0.955 39.952 39.000 -0.005 0.000 1.234 188 F HN 0.625 nan 8.300 nan 0.000 0.439 189 D N 3.862 124.081 120.400 -0.302 0.000 2.525 189 D HA -0.015 4.619 4.640 -0.009 0.000 0.235 189 D C 0.231 176.387 176.300 -0.240 0.000 1.137 189 D CA 0.305 54.150 54.000 -0.258 0.000 0.868 189 D CB 1.235 41.843 40.800 -0.320 0.000 1.180 189 D HN 0.689 nan 8.370 nan 0.000 0.465 190 A N 4.532 127.269 122.820 -0.138 0.000 3.065 190 A HA -0.036 4.278 4.320 -0.009 0.000 0.262 190 A C 0.776 178.296 177.584 -0.107 0.000 1.901 190 A CA 0.442 52.427 52.037 -0.087 0.000 1.475 190 A CB -0.677 18.288 19.000 -0.058 0.000 0.984 190 A HN 0.706 nan 8.150 nan 0.000 0.618 191 D N 0.141 120.456 120.400 -0.141 0.000 2.751 191 D HA -0.211 4.423 4.640 -0.009 0.000 0.233 191 D C 0.219 176.403 176.300 -0.193 0.000 1.149 191 D CA 0.840 54.751 54.000 -0.148 0.000 0.682 191 D CB -2.449 38.312 40.800 -0.066 0.000 1.068 191 D HN 0.681 nan 8.370 nan 0.000 0.429 192 L N -1.488 119.573 121.223 -0.268 0.000 2.510 192 L HA 0.235 4.570 4.340 -0.009 0.000 0.300 192 L C 1.217 177.862 176.870 -0.375 0.000 1.283 192 L CA 0.964 55.622 54.840 -0.304 0.000 0.834 192 L CB -1.321 40.519 42.059 -0.364 0.000 1.085 192 L HN 0.364 nan 8.230 nan 0.000 0.545 193 T N -2.012 112.351 114.554 -0.318 0.000 2.990 193 T HA 0.557 4.901 4.350 -0.009 0.000 0.296 193 T C 0.712 175.130 174.700 -0.469 0.000 1.189 193 T CA 0.104 62.036 62.100 -0.279 0.000 0.938 193 T CB 1.147 69.958 68.868 -0.095 0.000 1.994 193 T HN 0.619 nan 8.240 nan 0.000 0.584 194 F N -0.094 119.832 119.950 -0.039 0.000 2.495 194 F HA 0.545 5.066 4.527 -0.010 0.000 0.326 194 F C 0.491 176.269 175.800 -0.037 0.000 0.815 194 F CA 0.044 58.020 58.000 -0.041 0.000 1.045 194 F CB 0.371 39.346 39.000 -0.042 0.000 0.946 194 F HN 0.982 nan 8.300 nan 0.000 0.683 195 A N 1.488 124.409 122.820 0.169 0.000 2.430 195 A HA 0.132 4.446 4.320 -0.009 0.000 0.684 195 A C -1.221 176.395 177.584 0.053 0.000 0.145 195 A CA 0.112 52.197 52.037 0.082 0.000 0.049 195 A CB -1.434 17.600 19.000 0.057 0.000 3.963 195 A HN 0.314 nan 8.150 nan 0.000 0.546 196 V N 4.748 124.679 119.914 0.029 0.000 2.531 196 V HA 0.830 4.944 4.120 -0.009 0.000 0.301 196 V C 0.486 176.580 176.094 -0.001 0.000 1.034 196 V CA 0.461 62.760 62.300 -0.001 0.000 0.865 196 V CB 2.103 33.918 31.823 -0.012 0.000 0.995 196 V HN 1.847 nan 8.190 nan 0.000 0.424 197 S N 3.740 119.436 115.700 -0.007 0.000 2.801 197 S HA 0.529 4.994 4.470 -0.009 0.000 0.312 197 S C 0.512 175.114 174.600 0.002 0.000 1.112 197 S CA -0.808 57.393 58.200 0.002 0.000 0.943 197 S CB 1.095 64.300 63.200 0.007 0.000 1.269 197 S HN 0.660 nan 8.310 nan 0.000 0.558 198 D N 1.631 122.038 120.400 0.010 0.000 2.240 198 D HA -0.085 4.550 4.640 -0.009 0.000 0.204 198 D C 1.095 177.411 176.300 0.025 0.000 1.018 198 D CA 1.676 55.685 54.000 0.016 0.000 0.887 198 D CB -0.587 40.223 40.800 0.018 0.000 1.087 198 D HN 0.530 nan 8.370 nan 0.000 0.464 199 T N -1.756 112.821 114.554 0.039 0.000 2.810 199 T HA 0.122 4.466 4.350 -0.009 0.000 0.277 199 T C 1.019 175.777 174.700 0.097 0.000 0.973 199 T CA -0.587 61.556 62.100 0.071 0.000 0.949 199 T CB 0.173 69.084 68.868 0.072 0.000 1.075 199 T HN 0.070 nan 8.240 nan 0.000 0.537 200 Y N 2.507 122.803 120.300 -0.006 0.000 1.888 200 Y HA -0.267 4.278 4.550 -0.008 0.000 0.236 200 Y C 1.387 177.282 175.900 -0.008 0.000 1.145 200 Y CA 2.901 60.996 58.100 -0.009 0.000 1.055 200 Y CB -1.062 37.393 38.460 -0.008 0.000 0.893 200 Y HN 0.877 nan 8.280 nan 0.000 0.506 201 T N 0.176 114.839 114.554 0.181 0.000 1.803 201 T HA -0.267 4.078 4.350 -0.009 0.000 0.613 201 T C 0.462 175.149 174.700 -0.021 0.000 0.923 201 T CA 0.662 62.804 62.100 0.070 0.000 3.257 201 T CB -1.148 67.724 68.868 0.005 0.000 1.901 201 T HN 0.745 nan 8.240 nan 0.000 0.423 202 Q N 1.957 121.832 119.800 0.124 0.000 2.124 202 Q HA -0.163 4.171 4.340 -0.009 0.000 0.202 202 Q C 2.452 178.458 176.000 0.011 0.000 0.977 202 Q CA 1.901 57.768 55.803 0.107 0.000 0.850 202 Q CB -0.095 28.757 28.738 0.190 0.000 0.901 202 Q HN 0.953 nan 8.270 nan 0.000 0.429 203 S N -0.549 115.162 115.700 0.018 0.000 2.406 203 S HA -0.159 4.305 4.470 -0.009 0.000 0.228 203 S C 1.696 176.292 174.600 -0.008 0.000 1.020 203 S CA 1.119 59.326 58.200 0.011 0.000 0.965 203 S CB -0.184 63.030 63.200 0.023 0.000 0.798 203 S HN 0.466 nan 8.310 nan 0.000 0.488 204 E N -0.116 120.063 120.200 -0.035 0.000 2.204 204 E HA -0.079 4.265 4.350 -0.009 0.000 0.195 204 E C 1.461 177.984 176.600 -0.128 0.000 0.990 204 E CA 0.997 57.361 56.400 -0.060 0.000 0.821 204 E CB -0.021 29.631 29.700 -0.081 0.000 0.750 204 E HN 0.503 nan 8.360 nan 0.000 0.477 205 I N 0.991 121.461 120.570 -0.167 0.000 2.729 205 I HA -0.172 3.993 4.170 -0.009 0.000 0.256 205 I C 2.341 178.377 176.117 -0.135 0.000 1.115 205 I CA 0.882 62.055 61.300 -0.211 0.000 1.446 205 I CB -0.525 37.291 38.000 -0.307 0.000 1.176 205 I HN 0.159 nan 8.210 nan 0.000 0.446 206 Q N 0.761 120.521 119.800 -0.067 0.000 2.135 206 Q HA -0.198 4.136 4.340 -0.009 0.000 0.204 206 Q C 2.084 178.080 176.000 -0.006 0.000 0.981 206 Q CA 1.910 57.698 55.803 -0.024 0.000 0.856 206 Q CB -0.832 27.909 28.738 0.006 0.000 0.902 206 Q HN 0.372 nan 8.270 nan 0.000 0.425 207 A N 2.846 125.674 122.820 0.014 0.000 1.892 207 A HA -0.200 4.114 4.320 -0.009 0.000 0.218 207 A C 2.264 179.932 177.584 0.140 0.000 1.188 207 A CA 1.898 54.009 52.037 0.122 0.000 0.631 207 A CB -0.938 18.189 19.000 0.212 0.000 0.822 207 A HN 0.683 nan 8.150 nan 0.000 0.447 208 I N -3.347 117.085 120.570 -0.230 0.000 2.406 208 I HA 0.077 4.241 4.170 -0.009 0.000 0.249 208 I C 2.182 178.185 176.117 -0.190 0.000 1.122 208 I CA 1.538 62.481 61.300 -0.595 0.000 1.431 208 I CB -0.603 36.822 38.000 -0.958 0.000 1.087 208 I HN 0.186 nan 8.210 nan 0.000 0.424 209 A N 1.219 123.967 122.820 -0.120 0.000 2.206 209 A HA -0.019 4.296 4.320 -0.009 0.000 0.211 209 A C 1.777 179.367 177.584 0.009 0.000 1.158 209 A CA 0.801 52.809 52.037 -0.048 0.000 0.761 209 A CB -0.676 18.296 19.000 -0.047 0.000 0.801 209 A HN 0.496 nan 8.150 nan 0.000 0.473 210 N N 0.523 119.244 118.700 0.036 0.000 2.197 210 N HA 0.033 4.767 4.740 -0.009 0.000 0.184 210 N C 1.865 177.437 175.510 0.104 0.000 1.030 210 N CA 1.467 54.559 53.050 0.069 0.000 0.851 210 N CB -0.451 38.081 38.487 0.076 0.000 1.003 210 N HN 0.345 nan 8.380 nan 0.000 0.430 211 A N 0.732 123.655 122.820 0.172 0.000 2.067 211 A HA -0.038 4.276 4.320 -0.009 0.000 0.219 211 A C 2.046 179.732 177.584 0.169 0.000 1.158 211 A CA 0.660 52.812 52.037 0.192 0.000 0.661 211 A CB -0.461 18.755 19.000 0.360 0.000 0.801 211 A HN 0.234 nan 8.150 nan 0.000 0.452 212 L N 0.166 121.462 121.223 0.122 0.000 1.994 212 L HA -0.114 4.220 4.340 -0.009 0.000 0.208 212 L C 2.193 179.121 176.870 0.097 0.000 1.071 212 L CA 1.769 56.663 54.840 0.090 0.000 0.745 212 L CB -0.763 41.316 42.059 0.034 0.000 0.892 212 L HN 0.431 nan 8.230 nan 0.000 0.431 213 I N -0.884 119.735 120.570 0.081 0.000 2.113 213 I HA -0.406 3.758 4.170 -0.009 0.000 0.242 213 I C 2.490 178.665 176.117 0.097 0.000 1.064 213 I CA 2.209 63.554 61.300 0.074 0.000 1.320 213 I CB -0.536 37.501 38.000 0.061 0.000 1.028 213 I HN 0.383 nan 8.210 nan 0.000 0.406 214 T N -0.603 114.028 114.554 0.129 0.000 2.867 214 T HA -0.203 4.142 4.350 -0.009 0.000 0.268 214 T C 1.726 176.572 174.700 0.243 0.000 1.057 214 T CA 1.629 63.835 62.100 0.176 0.000 1.136 214 T CB -0.118 68.874 68.868 0.205 0.000 0.874 214 T HN 0.310 nan 8.240 nan 0.000 0.466 215 E N 1.709 122.073 120.200 0.273 0.000 2.048 215 E HA -0.201 4.143 4.350 -0.009 0.000 0.202 215 E C 2.328 179.008 176.600 0.133 0.000 1.021 215 E CA 1.768 58.339 56.400 0.285 0.000 0.825 215 E CB -0.245 29.597 29.700 0.238 0.000 0.756 215 E HN 0.547 nan 8.360 nan 0.000 0.454 216 R N 0.197 120.758 120.500 0.101 0.000 2.083 216 R HA -0.096 4.238 4.340 -0.009 0.000 0.237 216 R C 2.664 178.989 176.300 0.043 0.000 1.137 216 R CA 1.515 57.654 56.100 0.064 0.000 0.951 216 R CB -0.747 29.588 30.300 0.059 0.000 0.851 216 R HN 0.190 nan 8.270 nan 0.000 0.434 217 R N 0.726 121.255 120.500 0.049 0.000 2.094 217 R HA -0.154 4.180 4.340 -0.009 0.000 0.239 217 R C 2.549 178.845 176.300 -0.007 0.000 1.137 217 R CA 1.865 57.983 56.100 0.030 0.000 0.943 217 R CB -0.442 29.885 30.300 0.045 0.000 0.850 217 R HN 0.249 nan 8.270 nan 0.000 0.433 218 R N 0.297 120.772 120.500 -0.041 0.000 2.096 218 R HA -0.112 4.223 4.340 -0.009 0.000 0.235 218 R C 1.963 178.187 176.300 -0.128 0.000 1.127 218 R CA 1.834 57.845 56.100 -0.149 0.000 0.968 218 R CB -0.225 29.839 30.300 -0.394 0.000 0.861 218 R HN 0.150 nan 8.270 nan 0.000 0.440 219 T N 1.123 115.632 114.554 -0.075 0.000 2.607 219 T HA -0.252 4.092 4.350 -0.009 0.000 0.267 219 T C 1.593 176.286 174.700 -0.012 0.000 1.049 219 T CA 2.130 64.212 62.100 -0.030 0.000 1.162 219 T CB -0.287 68.592 68.868 0.019 0.000 0.863 219 T HN 0.343 nan 8.240 nan 0.000 0.424 220 K N 1.987 122.390 120.400 0.005 0.000 2.074 220 K HA -0.012 4.303 4.320 -0.009 0.000 0.209 220 K C 1.081 177.676 176.600 -0.008 0.000 1.048 220 K CA 1.341 57.637 56.287 0.015 0.000 0.926 220 K CB -0.713 31.800 32.500 0.021 0.000 0.713 220 K HN 0.359 nan 8.250 nan 0.000 0.444 224 D N 1.312 121.680 120.400 -0.053 0.000 2.183 224 D HA 0.043 4.677 4.640 -0.009 0.000 0.205 224 D C 1.828 178.094 176.300 -0.057 0.000 0.962 224 D CA 1.288 55.258 54.000 -0.050 0.000 0.849 224 D CB -0.064 40.716 40.800 -0.034 0.000 0.978 224 D HN 0.308 nan 8.370 nan 0.000 0.488 225 A N 1.150 123.946 122.820 -0.039 0.000 1.908 225 A HA -0.175 4.139 4.320 -0.009 0.000 0.218 225 A C 2.202 179.829 177.584 0.071 0.000 1.181 225 A CA 1.094 53.131 52.037 -0.001 0.000 0.627 225 A CB -0.692 18.326 19.000 0.030 0.000 0.818 225 A HN 0.121 nan 8.150 nan 0.000 0.445 226 L N -0.942 120.283 121.223 0.003 0.000 2.046 226 L HA -0.064 4.270 4.340 -0.009 0.000 0.208 226 L C 2.573 179.406 176.870 -0.062 0.000 1.077 226 L CA 2.085 56.903 54.840 -0.037 0.000 0.747 226 L CB -0.539 41.408 42.059 -0.186 0.000 0.896 226 L HN 0.422 nan 8.230 nan 0.000 0.432 227 R N -1.117 119.320 120.500 -0.103 0.000 2.119 227 R HA -0.003 4.332 4.340 -0.009 0.000 0.222 227 R C 2.044 178.303 176.300 -0.067 0.000 1.088 227 R CA 0.958 57.000 56.100 -0.097 0.000 0.984 227 R CB -0.136 30.110 30.300 -0.091 0.000 0.884 227 R HN 0.337 nan 8.270 nan 0.000 0.447 228 A N -0.442 122.322 122.820 -0.093 0.000 2.167 228 A HA -0.059 4.255 4.320 -0.009 0.000 0.214 228 A C 1.290 178.753 177.584 -0.201 0.000 1.151 228 A CA 0.728 52.679 52.037 -0.143 0.000 0.735 228 A CB -0.362 18.531 19.000 -0.178 0.000 0.802 228 A HN 0.327 nan 8.150 nan 0.000 0.467 229 H N -1.213 117.819 119.070 -0.063 0.000 2.344 229 H HA 0.175 4.731 4.556 0.000 0.000 0.307 229 H C 1.799 177.097 175.328 -0.049 0.000 1.057 229 H CA 1.519 57.533 56.048 -0.056 0.000 1.373 229 H CB 0.220 29.944 29.762 -0.064 0.000 1.421 229 H HN 0.582 nan 8.280 nan 0.000 0.532 230 G N -0.101 108.736 108.800 0.063 0.000 2.164 230 G HA2 -0.171 3.783 3.960 -0.009 0.000 0.154 230 G HA3 -0.171 3.783 3.960 -0.009 0.000 0.154 230 G C 1.191 176.086 174.900 -0.008 0.000 1.014 230 G CA 0.311 45.419 45.100 0.013 0.000 0.683 230 G HN 0.270 nan 8.290 nan 0.000 0.500 231 L N 0.360 121.568 121.223 -0.024 0.000 2.141 231 L HA 0.240 4.574 4.340 -0.009 0.000 0.209 231 L C 1.766 178.556 176.870 -0.133 0.000 1.094 231 L CA 1.740 56.540 54.840 -0.066 0.000 0.763 231 L CB -0.271 41.734 42.059 -0.091 0.000 0.908 231 L HN 0.636 nan 8.230 nan 0.000 0.437 232 I N -4.876 115.558 120.570 -0.227 0.000 3.002 232 I HA 0.441 4.606 4.170 -0.009 0.000 0.310 232 I C -0.390 175.588 176.117 -0.230 0.000 1.087 232 I CA -1.099 59.969 61.300 -0.386 0.000 1.017 232 I CB 1.846 39.228 38.000 -1.030 0.000 1.226 232 I HN -0.225 nan 8.210 nan 0.000 0.443 233 D N 0.000 120.331 120.400 -0.115 0.000 6.856 233 D HA 0.000 4.634 4.640 -0.009 0.000 0.175 233 D CA 0.000 54.030 54.000 0.049 0.000 0.868 233 D CB 0.000 40.917 40.800 0.195 0.000 0.688 233 D HN 0.000 nan 8.370 nan 0.000 0.683