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 3b8f_1_D DATA FIRST_RESID 1 DATA SEQUENCE LNIEQQLYDV VKQLIEQRYP NDWGGAAAIR VEDGTIYTSV APDVINASTE DATA SEQUENCE LcMETGAILE AHKFQKKVTH SICLARENEH SELKVLSPCG VcQERLFYWG DATA SEQUENCE PEVQCAITNA KQDIIFKPLK ELQPYHWTEA YHDEMVKEWS TR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.851 176.870 -0.031 0.000 1.165 1 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 1 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 2 N N 2.040 120.721 118.700 -0.031 0.000 3.012 2 N HA 0.381 5.121 4.740 -0.000 0.000 0.270 2 N C 0.736 176.236 175.510 -0.016 0.000 1.469 2 N CA -0.149 52.893 53.050 -0.013 0.000 0.928 2 N CB 0.442 38.921 38.487 -0.014 0.000 1.219 2 N HN 0.654 nan 8.380 nan 0.000 0.492 3 I N 0.975 121.520 120.570 -0.042 0.000 2.361 3 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 3 I C 1.744 177.901 176.117 0.067 0.000 1.133 3 I CA 0.952 62.196 61.300 -0.094 0.000 1.413 3 I CB 0.029 37.800 38.000 -0.382 0.000 1.073 3 I HN 0.474 nan 8.210 nan 0.000 0.424 4 E N 0.482 120.786 120.200 0.173 0.000 2.065 4 E HA -0.327 4.023 4.350 -0.000 0.000 0.201 4 E C 2.087 178.739 176.600 0.087 0.000 1.016 4 E CA 1.604 58.090 56.400 0.143 0.000 0.818 4 E CB -0.202 29.515 29.700 0.029 0.000 0.749 4 E HN 0.360 nan 8.360 nan 0.000 0.453 5 Q N 0.209 120.037 119.800 0.047 0.000 2.137 5 Q HA -0.060 4.280 4.340 -0.000 0.000 0.198 5 Q C 1.952 178.001 176.000 0.082 0.000 0.960 5 Q CA 1.328 57.163 55.803 0.054 0.000 0.847 5 Q CB 0.081 28.823 28.738 0.007 0.000 0.915 5 Q HN 0.321 nan 8.270 nan 0.000 0.448 6 Q N -0.310 119.513 119.800 0.038 0.000 2.030 6 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 6 Q C 2.084 178.102 176.000 0.029 0.000 0.986 6 Q CA 1.766 57.577 55.803 0.013 0.000 0.843 6 Q CB -0.208 28.512 28.738 -0.031 0.000 0.904 6 Q HN 0.388 nan 8.270 nan 0.000 0.420 7 L N -0.816 120.439 121.223 0.053 0.000 2.027 7 L HA -0.214 4.126 4.340 -0.000 0.000 0.206 7 L C 2.404 179.314 176.870 0.066 0.000 1.074 7 L CA 1.291 56.169 54.840 0.063 0.000 0.745 7 L CB -0.627 41.509 42.059 0.129 0.000 0.898 7 L HN 0.273 nan 8.230 nan 0.000 0.433 8 Y N 1.463 121.759 120.300 -0.005 0.000 2.069 8 Y HA -0.384 4.166 4.550 -0.000 0.000 0.278 8 Y C 2.371 178.257 175.900 -0.023 0.000 1.175 8 Y CA 2.142 60.228 58.100 -0.023 0.000 1.134 8 Y CB -0.249 38.187 38.460 -0.039 0.000 0.965 8 Y HN 0.271 nan 8.280 nan 0.000 0.498 9 D N -0.442 120.023 120.400 0.107 0.000 2.123 9 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 9 D C 2.373 178.633 176.300 -0.067 0.000 0.992 9 D CA 2.180 56.193 54.000 0.022 0.000 0.833 9 D CB -0.820 40.014 40.800 0.057 0.000 0.954 9 D HN 0.461 nan 8.370 nan 0.000 0.455 10 V N -1.055 118.826 119.914 -0.054 0.000 2.453 10 V HA -0.132 3.987 4.120 -0.000 0.000 0.247 10 V C 2.419 178.465 176.094 -0.080 0.000 1.048 10 V CA 0.932 63.198 62.300 -0.056 0.000 1.049 10 V CB -0.938 30.860 31.823 -0.040 0.000 0.672 10 V HN 0.010 nan 8.190 nan 0.000 0.457 11 V N 0.631 120.477 119.914 -0.114 0.000 2.358 11 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 11 V C 2.691 178.671 176.094 -0.189 0.000 1.047 11 V CA 2.562 64.783 62.300 -0.132 0.000 1.035 11 V CB -0.833 30.903 31.823 -0.145 0.000 0.658 11 V HN 0.649 nan 8.190 nan 0.000 0.452 12 K N -0.129 120.086 120.400 -0.309 0.000 2.032 12 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 12 K C 2.264 178.773 176.600 -0.153 0.000 1.048 12 K CA 1.854 57.967 56.287 -0.291 0.000 0.927 12 K CB -0.172 32.092 32.500 -0.393 0.000 0.712 12 K HN 0.502 nan 8.250 nan 0.000 0.441 13 Q N 0.213 119.945 119.800 -0.115 0.000 2.061 13 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 13 Q C 2.135 178.099 176.000 -0.061 0.000 0.984 13 Q CA 1.645 57.406 55.803 -0.071 0.000 0.846 13 Q CB -0.187 28.519 28.738 -0.053 0.000 0.902 13 Q HN 0.260 nan 8.270 nan 0.000 0.421 14 L N 0.696 121.885 121.223 -0.057 0.000 2.017 14 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 14 L C 1.951 178.806 176.870 -0.026 0.000 1.073 14 L CA 1.612 56.431 54.840 -0.036 0.000 0.745 14 L CB -0.481 41.570 42.059 -0.013 0.000 0.894 14 L HN 0.242 nan 8.230 nan 0.000 0.432 15 I N -0.522 120.034 120.570 -0.022 0.000 2.163 15 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 15 I C 2.411 178.528 176.117 -0.001 0.000 1.085 15 I CA 1.607 62.921 61.300 0.023 0.000 1.347 15 I CB -0.393 37.551 38.000 -0.092 0.000 1.044 15 I HN 0.356 nan 8.210 nan 0.000 0.408 16 E N 0.114 120.284 120.200 -0.049 0.000 2.085 16 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 16 E C 2.086 178.657 176.600 -0.048 0.000 0.994 16 E CA 1.468 57.839 56.400 -0.049 0.000 0.801 16 E CB -0.097 29.570 29.700 -0.054 0.000 0.743 16 E HN 0.401 nan 8.360 nan 0.000 0.453 17 Q N 0.843 120.608 119.800 -0.058 0.000 2.020 17 Q HA -0.144 4.196 4.340 -0.000 0.000 0.198 17 Q C 2.059 177.990 176.000 -0.115 0.000 0.974 17 Q CA 1.546 57.307 55.803 -0.071 0.000 0.829 17 Q CB 0.005 28.704 28.738 -0.065 0.000 0.894 17 Q HN -0.071 nan 8.270 nan 0.000 0.433 18 R N -1.188 119.206 120.500 -0.176 0.000 2.161 18 R HA 0.051 4.391 4.340 -0.000 0.000 0.213 18 R C -0.227 175.702 176.300 -0.618 0.000 1.055 18 R CA 0.846 56.699 56.100 -0.411 0.000 0.996 18 R CB 0.233 30.221 30.300 -0.519 0.000 0.901 18 R HN 0.314 nan 8.270 nan 0.000 0.456 19 Y N -0.027 120.241 120.300 -0.052 0.000 2.490 19 Y HA 0.345 4.894 4.550 -0.000 0.000 0.346 19 Y C -1.829 174.025 175.900 -0.077 0.000 1.023 19 Y CA -2.356 55.710 58.100 -0.056 0.000 1.142 19 Y CB 1.682 40.076 38.460 -0.111 0.000 1.126 19 Y HN 0.062 nan 8.280 nan 0.000 0.647 20 P HA -0.070 nan 4.420 nan 0.000 0.223 20 P C -0.410 176.882 177.300 -0.014 0.000 1.151 20 P CA 1.176 64.271 63.100 -0.008 0.000 0.787 20 P CB 0.745 32.434 31.700 -0.018 0.000 0.788 21 N N 0.142 118.859 118.700 0.028 0.000 2.265 21 N HA 0.160 4.900 4.740 -0.000 0.000 0.300 21 N C -0.122 175.428 175.510 0.066 0.000 1.148 21 N CA -0.346 52.716 53.050 0.020 0.000 0.772 21 N CB 1.662 40.171 38.487 0.037 0.000 1.434 21 N HN -0.126 nan 8.380 nan 0.000 0.481 22 D N -0.475 119.951 120.400 0.044 0.000 3.439 22 D HA -0.263 4.377 4.640 -0.000 0.000 0.238 22 D C -0.252 176.104 176.300 0.094 0.000 1.727 22 D CA 0.679 54.734 54.000 0.093 0.000 1.145 22 D CB -0.569 40.312 40.800 0.135 0.000 0.764 22 D HN 0.589 nan 8.370 nan 0.000 0.938 23 W N 2.217 123.495 121.300 -0.036 0.000 2.193 23 W HA 0.430 5.090 4.660 -0.000 0.000 0.338 23 W C 0.530 176.911 176.519 -0.229 0.000 1.310 23 W CA 1.050 58.330 57.345 -0.110 0.000 1.243 23 W CB 0.507 29.895 29.460 -0.119 0.000 1.165 23 W HN 0.493 nan 8.180 nan 0.000 0.566 24 G N 2.853 110.844 108.800 -1.350 0.000 2.682 24 G HA2 0.644 4.604 3.960 -0.000 0.000 0.300 24 G HA3 0.644 4.604 3.960 -0.000 0.000 0.300 24 G C -1.284 172.438 174.900 -1.965 0.000 1.391 24 G CA -0.327 43.791 45.100 -1.638 0.000 0.990 24 G HN 0.956 nan 8.290 nan 0.000 0.501 25 G N -1.073 106.671 108.800 -1.760 0.000 2.720 25 G HA2 0.977 4.937 3.960 -0.000 0.000 0.295 25 G HA3 0.977 4.937 3.960 -0.000 0.000 0.295 25 G C -0.916 173.858 174.900 -0.209 0.000 1.437 25 G CA 0.348 44.979 45.100 -0.782 0.000 0.886 25 G HN 1.775 nan 8.290 nan 0.000 0.509 26 A N -0.629 122.155 122.820 -0.060 0.000 2.581 26 A HA 1.065 5.385 4.320 -0.000 0.000 0.290 26 A C -0.716 176.892 177.584 0.041 0.000 1.119 26 A CA 0.021 52.091 52.037 0.054 0.000 0.670 26 A CB 1.209 20.246 19.000 0.061 0.000 1.280 26 A HN 2.475 nan 8.150 nan 0.000 0.425 27 A N -0.738 122.122 122.820 0.068 0.000 2.469 27 A HA 1.020 5.340 4.320 -0.000 0.000 0.299 27 A C -0.320 177.305 177.584 0.068 0.000 1.098 27 A CA -0.040 52.038 52.037 0.069 0.000 0.737 27 A CB 1.468 20.524 19.000 0.094 0.000 1.312 27 A HN 2.597 nan 8.150 nan 0.000 0.414 28 A N 0.434 123.296 122.820 0.069 0.000 2.498 28 A HA 0.838 5.158 4.320 -0.000 0.000 0.298 28 A C -1.275 176.357 177.584 0.080 0.000 1.075 28 A CA -0.359 51.720 52.037 0.069 0.000 0.714 28 A CB 1.018 20.041 19.000 0.039 0.000 1.299 28 A HN 0.825 nan 8.150 nan 0.000 0.407 29 I N 0.993 121.610 120.570 0.078 0.000 2.498 29 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 29 I C 0.090 176.210 176.117 0.005 0.000 1.032 29 I CA -0.324 61.008 61.300 0.053 0.000 1.073 29 I CB 1.968 40.011 38.000 0.071 0.000 1.251 29 I HN 0.748 nan 8.210 nan 0.000 0.426 30 R N 6.125 126.603 120.500 -0.036 0.000 2.532 30 R HA 0.790 5.130 4.340 -0.000 0.000 0.295 30 R C -1.091 175.148 176.300 -0.101 0.000 0.968 30 R CA -0.512 55.532 56.100 -0.093 0.000 0.916 30 R CB 1.760 31.989 30.300 -0.118 0.000 1.124 30 R HN 0.517 nan 8.270 nan 0.000 0.463 31 V N 0.428 120.267 119.914 -0.124 0.000 3.177 31 V HA 0.359 4.479 4.120 -0.000 0.000 0.319 31 V C 1.212 177.249 176.094 -0.096 0.000 1.125 31 V CA -0.577 61.652 62.300 -0.118 0.000 1.029 31 V CB 1.686 33.481 31.823 -0.047 0.000 1.119 31 V HN 0.999 nan 8.190 nan 0.000 0.452 32 E N 0.944 121.095 120.200 -0.081 0.000 2.130 32 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 32 E C 1.451 178.019 176.600 -0.053 0.000 0.998 32 E CA 2.085 58.450 56.400 -0.057 0.000 0.806 32 E CB -0.025 29.653 29.700 -0.037 0.000 0.738 32 E HN 1.030 nan 8.360 nan 0.000 0.459 33 D N -1.524 118.843 120.400 -0.054 0.000 2.349 33 D HA 0.008 4.648 4.640 -0.000 0.000 0.224 33 D C 1.210 177.459 176.300 -0.086 0.000 1.029 33 D CA 0.909 54.874 54.000 -0.058 0.000 0.879 33 D CB 0.312 41.085 40.800 -0.046 0.000 0.906 33 D HN 0.334 nan 8.370 nan 0.000 0.528 34 G N -0.626 108.109 108.800 -0.108 0.000 2.176 34 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 34 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 34 G C 0.436 175.227 174.900 -0.181 0.000 0.986 34 G CA 0.206 45.228 45.100 -0.131 0.000 0.643 34 G HN 0.467 nan 8.290 nan 0.000 0.522 35 T N 0.976 115.393 114.554 -0.229 0.000 2.932 35 T HA 0.511 4.861 4.350 -0.000 0.000 0.312 35 T C 0.489 174.907 174.700 -0.471 0.000 1.071 35 T CA 0.584 62.459 62.100 -0.375 0.000 1.128 35 T CB 1.349 69.931 68.868 -0.476 0.000 0.984 35 T HN 0.357 nan 8.240 nan 0.000 0.549 36 I N 2.376 122.634 120.570 -0.519 0.000 2.466 36 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 36 I C -1.126 174.712 176.117 -0.465 0.000 1.026 36 I CA -0.936 60.130 61.300 -0.390 0.000 1.078 36 I CB 1.416 39.298 38.000 -0.196 0.000 1.249 36 I HN 0.560 nan 8.210 nan 0.000 0.429 37 Y N 3.327 123.619 120.300 -0.014 0.000 2.409 37 Y HA 0.639 5.189 4.550 -0.000 0.000 0.339 37 Y C 0.571 176.483 175.900 0.020 0.000 1.033 37 Y CA -0.943 57.168 58.100 0.018 0.000 1.094 37 Y CB 2.078 40.567 38.460 0.048 0.000 1.210 37 Y HN 0.489 nan 8.280 nan 0.000 0.456 38 T N -1.092 113.575 114.554 0.188 0.000 2.893 38 T HA 0.878 5.228 4.350 -0.000 0.000 0.291 38 T C -0.564 174.207 174.700 0.118 0.000 1.028 38 T CA -0.806 61.363 62.100 0.115 0.000 0.995 38 T CB 1.648 70.554 68.868 0.063 0.000 1.051 38 T HN 0.729 nan 8.240 nan 0.000 0.470 39 S N 0.281 116.045 115.700 0.107 0.000 2.596 39 S HA 0.846 5.315 4.470 -0.000 0.000 0.270 39 S C -0.583 174.093 174.600 0.127 0.000 1.155 39 S CA -0.465 57.801 58.200 0.110 0.000 0.827 39 S CB 1.199 64.465 63.200 0.110 0.000 1.130 39 S HN 1.865 nan 8.310 nan 0.000 0.467 40 V N -1.748 118.255 119.914 0.147 0.000 3.074 40 V HA 1.009 5.129 4.120 -0.000 0.000 0.314 40 V C 0.205 176.418 176.094 0.199 0.000 1.117 40 V CA -0.904 61.526 62.300 0.217 0.000 1.014 40 V CB 1.005 33.003 31.823 0.291 0.000 1.057 40 V HN 1.649 nan 8.190 nan 0.000 0.438 41 A N 3.099 126.062 122.820 0.238 0.000 2.425 41 A HA 0.694 5.014 4.320 -0.000 0.000 0.249 41 A C -1.934 175.749 177.584 0.165 0.000 1.084 41 A CA -1.092 51.048 52.037 0.172 0.000 0.781 41 A CB -0.574 18.509 19.000 0.140 0.000 1.019 41 A HN 0.895 nan 8.150 nan 0.000 0.490 42 P HA 0.154 nan 4.420 nan 0.000 0.271 42 P C -0.873 176.477 177.300 0.084 0.000 1.218 42 P CA -0.259 62.895 63.100 0.090 0.000 0.780 42 P CB 0.563 32.298 31.700 0.059 0.000 0.901 43 D N 0.557 121.009 120.400 0.087 0.000 2.372 43 D HA 0.256 4.896 4.640 -0.000 0.000 0.243 43 D C 0.273 176.597 176.300 0.039 0.000 1.121 43 D CA 0.141 54.182 54.000 0.068 0.000 0.898 43 D CB 1.083 41.928 40.800 0.075 0.000 1.202 43 D HN 0.195 nan 8.370 nan 0.000 0.428 44 V N -1.076 118.852 119.914 0.023 0.000 3.078 44 V HA 0.502 4.622 4.120 -0.000 0.000 0.311 44 V C 0.631 176.730 176.094 0.008 0.000 1.138 44 V CA -0.859 61.448 62.300 0.013 0.000 1.007 44 V CB 1.841 33.666 31.823 0.003 0.000 1.045 44 V HN 0.583 nan 8.190 nan 0.000 0.432 45 I N -1.510 119.063 120.570 0.006 0.000 4.181 45 I HA 0.527 4.697 4.170 -0.000 0.000 0.331 45 I C 0.395 176.512 176.117 -0.000 0.000 1.312 45 I CA 0.354 61.656 61.300 0.003 0.000 1.146 45 I CB 0.455 38.458 38.000 0.005 0.000 1.074 45 I HN 0.633 nan 8.210 nan 0.000 0.402 46 N N 1.698 120.398 118.700 -0.001 0.000 2.461 46 N HA 0.489 5.229 4.740 -0.000 0.000 0.284 46 N C 0.618 176.126 175.510 -0.004 0.000 1.049 46 N CA 0.103 53.152 53.050 -0.002 0.000 0.889 46 N CB 2.230 40.717 38.487 -0.001 0.000 1.365 46 N HN 0.148 nan 8.380 nan 0.000 0.499 47 A N 2.302 125.117 122.820 -0.008 0.000 1.978 47 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 47 A C 1.809 179.389 177.584 -0.007 0.000 1.170 47 A CA 2.137 54.167 52.037 -0.012 0.000 0.636 47 A CB -0.653 18.338 19.000 -0.015 0.000 0.810 47 A HN 0.768 nan 8.150 nan 0.000 0.448 48 S N -0.600 115.098 115.700 -0.004 0.000 2.603 48 S HA -0.061 4.409 4.470 -0.000 0.000 0.229 48 S C 1.420 176.022 174.600 0.002 0.000 0.972 48 S CA 1.353 59.553 58.200 -0.001 0.000 0.935 48 S CB -0.951 62.248 63.200 -0.001 0.000 0.769 48 S HN 0.779 nan 8.310 nan 0.000 0.536 49 T N -1.641 112.915 114.554 0.003 0.000 3.086 49 T HA 0.262 4.612 4.350 -0.000 0.000 0.250 49 T C 0.227 174.934 174.700 0.012 0.000 1.074 49 T CA -0.375 61.729 62.100 0.008 0.000 0.988 49 T CB -0.277 68.596 68.868 0.008 0.000 0.988 49 T HN 0.439 nan 8.240 nan 0.000 0.530 50 E N 1.000 121.204 120.200 0.007 0.000 2.392 50 E HA 0.510 4.860 4.350 -0.000 0.000 0.264 50 E C -0.843 175.770 176.600 0.021 0.000 1.024 50 E CA -0.209 56.195 56.400 0.007 0.000 0.903 50 E CB 0.385 30.079 29.700 -0.010 0.000 0.963 50 E HN 0.449 nan 8.360 nan 0.000 0.432 51 L N 3.407 124.649 121.223 0.033 0.000 2.424 51 L HA 0.437 4.777 4.340 -0.000 0.000 0.258 51 L C -0.611 176.297 176.870 0.063 0.000 0.995 51 L CA -1.439 53.431 54.840 0.049 0.000 0.821 51 L CB 1.735 43.827 42.059 0.055 0.000 1.383 51 L HN 0.787 nan 8.230 nan 0.000 0.410 52 c N -0.444 118.202 118.600 0.076 0.000 2.657 52 c HA 0.260 4.830 4.570 -0.000 0.000 0.404 52 c C 1.768 175.922 174.090 0.107 0.000 1.291 52 c CA -0.679 55.703 56.329 0.090 0.000 2.218 52 c CB 0.242 42.810 42.510 0.097 0.000 2.687 52 c HN 0.954 nan 8.230 nan 0.000 0.634 53 M N 0.682 120.354 119.600 0.121 0.000 2.267 53 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 53 M C 1.801 178.176 176.300 0.125 0.000 1.063 53 M CA 1.842 57.225 55.300 0.138 0.000 1.090 53 M CB -0.384 32.310 32.600 0.157 0.000 1.392 53 M HN 0.847 nan 8.290 nan 0.000 0.422 54 E N -0.693 119.578 120.200 0.120 0.000 2.427 54 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 54 E C 1.781 178.455 176.600 0.123 0.000 1.028 54 E CA 0.923 57.394 56.400 0.119 0.000 0.864 54 E CB -0.272 29.501 29.700 0.121 0.000 0.813 54 E HN 0.385 nan 8.360 nan 0.000 0.514 55 T N -0.041 114.585 114.554 0.120 0.000 2.684 55 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 55 T C 2.011 176.775 174.700 0.108 0.000 1.036 55 T CA 1.453 63.625 62.100 0.120 0.000 1.148 55 T CB -0.755 68.174 68.868 0.101 0.000 0.863 55 T HN 0.432 nan 8.240 nan 0.000 0.436 56 G N 1.199 110.055 108.800 0.093 0.000 2.476 56 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 56 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 56 G C 1.811 176.750 174.900 0.065 0.000 1.164 56 G CA 1.075 46.220 45.100 0.075 0.000 0.768 56 G HN 0.613 nan 8.290 nan 0.000 0.560 57 A N 0.434 123.308 122.820 0.089 0.000 1.929 57 A HA 0.167 4.487 4.320 -0.000 0.000 0.216 57 A C 2.406 180.010 177.584 0.033 0.000 1.176 57 A CA 1.086 53.181 52.037 0.096 0.000 0.628 57 A CB -0.285 18.805 19.000 0.150 0.000 0.816 57 A HN 0.371 nan 8.150 nan 0.000 0.444 58 I N -0.172 120.449 120.570 0.085 0.000 2.208 58 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 58 I C 2.316 178.533 176.117 0.166 0.000 1.097 58 I CA 1.189 62.567 61.300 0.131 0.000 1.363 58 I CB -0.294 37.861 38.000 0.259 0.000 1.051 58 I HN 0.293 nan 8.210 nan 0.000 0.413 59 L N 0.088 121.402 121.223 0.153 0.000 2.131 59 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 59 L C 2.509 179.367 176.870 -0.019 0.000 1.092 59 L CA 1.298 56.220 54.840 0.137 0.000 0.759 59 L CB -0.579 41.517 42.059 0.061 0.000 0.903 59 L HN 0.282 nan 8.230 nan 0.000 0.435 60 E N 0.224 120.330 120.200 -0.158 0.000 2.077 60 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 60 E C 2.322 178.647 176.600 -0.457 0.000 0.989 60 E CA 1.211 57.376 56.400 -0.392 0.000 0.800 60 E CB -0.131 29.237 29.700 -0.552 0.000 0.746 60 E HN 0.503 nan 8.360 nan 0.000 0.452 61 A N 1.552 124.121 122.820 -0.418 0.000 1.908 61 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 61 A C 1.879 179.498 177.584 0.060 0.000 1.181 61 A CA 1.449 53.387 52.037 -0.164 0.000 0.627 61 A CB -0.729 18.137 19.000 -0.223 0.000 0.818 61 A HN 0.277 nan 8.150 nan 0.000 0.445 62 H N -0.350 118.815 119.070 0.158 0.000 2.293 62 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 62 H C 2.127 177.439 175.328 -0.026 0.000 1.082 62 H CA 1.877 57.982 56.048 0.095 0.000 1.308 62 H CB -0.340 29.410 29.762 -0.020 0.000 1.375 62 H HN 0.631 nan 8.280 nan 0.000 0.495 63 K N 0.435 120.806 120.400 -0.049 0.000 2.044 63 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 63 K C 1.471 177.915 176.600 -0.260 0.000 1.049 63 K CA 1.584 57.712 56.287 -0.265 0.000 0.927 63 K CB -0.140 32.024 32.500 -0.559 0.000 0.713 63 K HN 0.049 nan 8.250 nan 0.000 0.443 64 F N 1.565 121.524 119.950 0.015 0.000 2.797 64 F HA 0.141 4.668 4.527 -0.000 0.000 0.302 64 F C 0.044 175.903 175.800 0.097 0.000 1.130 64 F CA 0.328 58.362 58.000 0.057 0.000 1.387 64 F CB -0.167 38.881 39.000 0.081 0.000 1.107 64 F HN 0.118 nan 8.300 nan 0.000 0.577 65 Q N 0.578 120.523 119.800 0.242 0.000 2.439 65 Q HA -0.225 4.115 4.340 -0.000 0.000 0.325 65 Q C -0.377 175.780 176.000 0.262 0.000 1.372 65 Q CA 0.577 56.531 55.803 0.250 0.000 0.909 65 Q CB -1.407 27.451 28.738 0.199 0.000 1.167 65 Q HN 0.347 nan 8.270 nan 0.000 0.418 66 K N 0.990 121.551 120.400 0.267 0.000 2.221 66 K HA 0.492 4.812 4.320 -0.000 0.000 0.243 66 K C -0.101 176.579 176.600 0.135 0.000 0.968 66 K CA -0.900 55.501 56.287 0.189 0.000 0.846 66 K CB 1.728 34.346 32.500 0.198 0.000 1.141 66 K HN 0.058 nan 8.250 nan 0.000 0.434 67 K N 1.770 122.184 120.400 0.024 0.000 2.253 67 K HA 0.183 4.503 4.320 -0.000 0.000 0.277 67 K C -0.600 175.725 176.600 -0.459 0.000 1.053 67 K CA -0.487 55.722 56.287 -0.130 0.000 0.892 67 K CB 0.904 33.425 32.500 0.035 0.000 1.102 67 K HN 0.246 nan 8.250 nan 0.000 0.469 68 V N 4.557 123.810 119.914 -1.102 0.000 2.521 68 V HA -0.009 4.111 4.120 -0.000 0.000 0.286 68 V C 1.382 177.207 176.094 -0.449 0.000 1.034 68 V CA 0.397 62.212 62.300 -0.809 0.000 1.045 68 V CB 0.924 32.048 31.823 -1.166 0.000 0.974 68 V HN 1.085 nan 8.190 nan 0.000 0.480 69 T N 0.771 115.149 114.554 -0.294 0.000 2.999 69 T HA 0.230 4.580 4.350 -0.000 0.000 0.247 69 T C 0.393 174.756 174.700 -0.561 0.000 1.012 69 T CA 0.177 62.085 62.100 -0.319 0.000 1.048 69 T CB 0.162 68.953 68.868 -0.129 0.000 1.020 69 T HN 0.670 nan 8.240 nan 0.000 0.478 70 H N 0.106 118.996 119.070 -0.300 0.000 2.961 70 H HA 0.797 5.353 4.556 -0.000 0.000 0.371 70 H C -1.330 173.913 175.328 -0.142 0.000 1.190 70 H CA -0.681 55.174 56.048 -0.322 0.000 1.138 70 H CB 2.184 31.641 29.762 -0.508 0.000 1.816 70 H HN 0.191 nan 8.280 nan 0.000 0.551 71 S N 1.482 117.250 115.700 0.113 0.000 2.541 71 S HA 0.734 5.204 4.470 -0.000 0.000 0.280 71 S C -1.428 173.329 174.600 0.262 0.000 1.112 71 S CA -0.592 57.697 58.200 0.148 0.000 0.925 71 S CB 0.796 64.046 63.200 0.085 0.000 1.067 71 S HN 0.567 nan 8.310 nan 0.000 0.479 72 I N 2.733 123.417 120.570 0.190 0.000 2.827 72 I HA 0.682 4.852 4.170 -0.000 0.000 0.298 72 I C -1.531 174.641 176.117 0.092 0.000 1.235 72 I CA -0.541 60.850 61.300 0.153 0.000 1.021 72 I CB 1.978 40.070 38.000 0.154 0.000 1.259 72 I HN 0.814 nan 8.210 nan 0.000 0.427 73 C N 7.805 127.145 119.300 0.067 0.000 2.535 73 C HA 0.715 5.175 4.460 -0.000 0.000 0.319 73 C C -1.433 173.570 174.990 0.022 0.000 1.171 73 C CA -0.479 58.569 59.018 0.050 0.000 1.394 73 C CB 0.689 28.474 27.740 0.074 0.000 1.990 73 C HN 0.712 nan 8.230 nan 0.000 0.466 74 L N 5.131 126.343 121.223 -0.019 0.000 2.370 74 L HA 0.943 5.283 4.340 -0.000 0.000 0.266 74 L C 0.077 176.881 176.870 -0.110 0.000 1.002 74 L CA -0.361 54.443 54.840 -0.059 0.000 0.818 74 L CB 1.827 43.813 42.059 -0.122 0.000 1.325 74 L HN 0.869 nan 8.230 nan 0.000 0.418 75 A N 2.321 125.068 122.820 -0.122 0.000 2.572 75 A HA 0.863 5.183 4.320 -0.000 0.000 0.295 75 A C -1.363 176.081 177.584 -0.234 0.000 1.072 75 A CA -0.714 51.170 52.037 -0.255 0.000 0.691 75 A CB 2.136 21.092 19.000 -0.072 0.000 1.291 75 A HN 0.817 nan 8.150 nan 0.000 0.404 76 R N 1.057 121.314 120.500 -0.405 0.000 2.686 76 R HA 0.526 4.866 4.340 -0.000 0.000 0.283 76 R C 0.068 176.215 176.300 -0.254 0.000 0.978 76 R CA -0.453 55.497 56.100 -0.250 0.000 0.897 76 R CB 1.737 31.909 30.300 -0.213 0.000 1.192 76 R HN 0.792 nan 8.270 nan 0.000 0.457 77 E N 1.478 121.651 120.200 -0.045 0.000 2.085 77 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 77 E C -0.420 176.212 176.600 0.053 0.000 0.994 77 E CA 2.098 58.544 56.400 0.077 0.000 0.801 77 E CB 0.164 29.912 29.700 0.079 0.000 0.743 77 E HN 0.770 nan 8.360 nan 0.000 0.453 78 N N -2.140 116.553 118.700 -0.011 0.000 3.106 78 N HA -0.063 4.677 4.740 -0.000 0.000 0.253 78 N C 0.035 175.473 175.510 -0.120 0.000 1.506 78 N CA -0.335 52.697 53.050 -0.029 0.000 0.876 78 N CB 0.317 38.838 38.487 0.057 0.000 1.452 78 N HN -0.137 nan 8.380 nan 0.000 0.542 79 E N -0.693 119.366 120.200 -0.234 0.000 2.401 79 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 79 E C -0.177 176.184 176.600 -0.398 0.000 1.023 79 E CA 1.286 57.478 56.400 -0.346 0.000 0.859 79 E CB -0.500 28.957 29.700 -0.404 0.000 0.780 79 E HN 0.664 nan 8.360 nan 0.000 0.523 80 H N -0.003 119.064 119.070 -0.006 0.000 2.652 80 H HA 0.378 4.933 4.556 -0.000 0.000 0.274 80 H C 0.063 175.389 175.328 -0.003 0.000 1.021 80 H CA -0.101 55.947 56.048 -0.002 0.000 1.187 80 H CB 0.728 30.493 29.762 0.005 0.000 1.505 80 H HN -0.025 nan 8.280 nan 0.000 0.530 81 S N 1.118 116.848 115.700 0.051 0.000 2.578 81 S HA 0.217 4.687 4.470 -0.000 0.000 0.301 81 S C 0.154 174.755 174.600 0.002 0.000 1.091 81 S CA -0.994 57.228 58.200 0.035 0.000 1.032 81 S CB 2.419 65.636 63.200 0.030 0.000 1.064 81 S HN 0.439 nan 8.310 nan 0.000 0.508 82 E N 1.373 121.580 120.200 0.012 0.000 2.404 82 E HA 0.258 4.608 4.350 -0.000 0.000 0.261 82 E C -0.927 175.670 176.600 -0.006 0.000 1.074 82 E CA -0.474 55.933 56.400 0.011 0.000 0.917 82 E CB 0.254 29.967 29.700 0.021 0.000 0.965 82 E HN 0.409 nan 8.360 nan 0.000 0.433 83 L N 2.623 123.848 121.223 0.004 0.000 2.410 83 L HA 0.168 4.508 4.340 -0.000 0.000 0.273 83 L C 0.358 177.241 176.870 0.021 0.000 1.144 83 L CA 0.080 54.911 54.840 -0.015 0.000 0.863 83 L CB 0.273 42.322 42.059 -0.017 0.000 1.140 83 L HN 0.517 nan 8.230 nan 0.000 0.463 84 K N 2.577 122.977 120.400 -0.000 0.000 2.156 84 K HA 0.509 4.829 4.320 -0.000 0.000 0.254 84 K C -0.931 175.681 176.600 0.021 0.000 0.950 84 K CA -0.910 55.389 56.287 0.019 0.000 0.849 84 K CB 2.406 34.919 32.500 0.022 0.000 1.100 84 K HN 0.214 nan 8.250 nan 0.000 0.434 85 V N 4.069 123.999 119.914 0.026 0.000 2.488 85 V HA 0.155 4.275 4.120 -0.000 0.000 0.277 85 V C -0.046 176.065 176.094 0.029 0.000 1.046 85 V CA -0.393 61.921 62.300 0.022 0.000 0.986 85 V CB 0.296 32.122 31.823 0.004 0.000 0.989 85 V HN 0.519 nan 8.190 nan 0.000 0.475 86 L N 4.521 125.768 121.223 0.039 0.000 2.294 86 L HA 0.403 4.743 4.340 -0.000 0.000 0.283 86 L C 0.567 177.471 176.870 0.056 0.000 1.015 86 L CA -0.241 54.632 54.840 0.054 0.000 0.831 86 L CB 1.594 43.697 42.059 0.074 0.000 1.217 86 L HN 0.614 nan 8.230 nan 0.000 0.420 87 S N 4.361 120.093 115.700 0.053 0.000 2.558 87 S HA 0.058 4.528 4.470 -0.000 0.000 0.287 87 S C -2.034 172.611 174.600 0.075 0.000 1.321 87 S CA -0.718 57.518 58.200 0.060 0.000 1.048 87 S CB -0.083 63.151 63.200 0.057 0.000 0.844 87 S HN 0.447 nan 8.310 nan 0.000 0.512 88 P HA 0.104 nan 4.420 nan 0.000 0.268 88 P C 0.377 177.737 177.300 0.101 0.000 1.205 88 P CA -0.472 62.685 63.100 0.094 0.000 0.771 88 P CB -0.074 31.683 31.700 0.095 0.000 0.858 89 C N 0.779 120.142 119.300 0.106 0.000 2.633 89 C HA 0.473 4.933 4.460 -0.000 0.000 0.345 89 C C 2.433 177.504 174.990 0.134 0.000 1.384 89 C CA 0.355 59.438 59.018 0.108 0.000 2.418 89 C CB -0.754 27.043 27.740 0.096 0.000 2.425 89 C HN 0.735 nan 8.230 nan 0.000 0.705 90 G N 0.405 109.291 108.800 0.142 0.000 2.469 90 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.220 90 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.220 90 G C 1.227 176.247 174.900 0.199 0.000 1.136 90 G CA 1.391 46.601 45.100 0.183 0.000 0.759 90 G HN 0.801 nan 8.290 nan 0.000 0.562 91 V N 0.045 120.054 119.914 0.159 0.000 2.307 91 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 91 V C 2.953 179.156 176.094 0.183 0.000 1.045 91 V CA 1.752 64.147 62.300 0.158 0.000 1.024 91 V CB -0.667 31.226 31.823 0.117 0.000 0.651 91 V HN 0.477 nan 8.190 nan 0.000 0.449 92 c N -0.578 118.122 118.600 0.167 0.000 2.446 92 c HA -0.108 4.462 4.570 -0.000 0.000 0.279 92 c C 2.867 177.078 174.090 0.202 0.000 1.366 92 c CA 0.656 57.090 56.329 0.175 0.000 1.763 92 c CB -0.947 41.651 42.510 0.145 0.000 1.929 92 c HN 0.605 nan 8.230 nan 0.000 0.509 93 Q N 0.301 120.225 119.800 0.205 0.000 2.096 93 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 93 Q C 2.173 178.394 176.000 0.368 0.000 0.982 93 Q CA 1.404 57.344 55.803 0.228 0.000 0.850 93 Q CB -0.154 28.731 28.738 0.246 0.000 0.901 93 Q HN 0.623 nan 8.270 nan 0.000 0.422 94 E N 0.642 121.089 120.200 0.410 0.000 2.077 94 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 94 E C 1.973 178.830 176.600 0.429 0.000 0.989 94 E CA 1.017 57.709 56.400 0.486 0.000 0.800 94 E CB -0.143 29.805 29.700 0.413 0.000 0.746 94 E HN 0.348 nan 8.360 nan 0.000 0.452 95 R N 0.328 121.030 120.500 0.337 0.000 2.083 95 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 95 R C 2.654 179.206 176.300 0.419 0.000 1.137 95 R CA 1.012 57.313 56.100 0.334 0.000 0.951 95 R CB -0.513 29.960 30.300 0.288 0.000 0.851 95 R HN 0.176 nan 8.270 nan 0.000 0.434 96 L N -0.528 120.924 121.223 0.382 0.000 2.201 96 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 96 L C 2.067 179.139 176.870 0.338 0.000 1.105 96 L CA 0.945 56.025 54.840 0.399 0.000 0.775 96 L CB -0.282 41.872 42.059 0.158 0.000 0.913 96 L HN 0.108 nan 8.230 nan 0.000 0.440 97 F N -1.283 118.794 119.950 0.213 0.000 2.546 97 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 97 F C 2.355 178.307 175.800 0.252 0.000 1.120 97 F CA 0.633 58.700 58.000 0.112 0.000 1.456 97 F CB -0.149 38.899 39.000 0.081 0.000 1.088 97 F HN 0.063 nan 8.300 nan 0.000 0.572 98 Y N -0.181 120.299 120.300 0.300 0.000 2.193 98 Y HA -0.311 4.238 4.550 -0.000 0.000 0.285 98 Y C 1.722 177.605 175.900 -0.029 0.000 1.166 98 Y CA 1.751 59.882 58.100 0.052 0.000 1.181 98 Y CB -0.450 37.792 38.460 -0.362 0.000 0.976 98 Y HN 0.085 nan 8.280 nan 0.000 0.520 99 W N 1.214 122.564 121.300 0.084 0.000 3.290 99 W HA 0.404 5.064 4.660 -0.000 0.000 0.287 99 W C 0.973 177.230 176.519 -0.436 0.000 1.288 99 W CA 1.089 58.356 57.345 -0.130 0.000 1.725 99 W CB -0.709 28.712 29.460 -0.064 0.000 1.103 99 W HN 0.351 nan 8.180 nan 0.000 0.670 100 G N 1.373 109.824 108.800 -0.581 0.000 2.710 100 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.668 100 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.668 100 G C -1.747 172.573 174.900 -0.967 0.000 1.320 100 G CA -0.505 43.688 45.100 -1.511 0.000 0.860 100 G HN -0.186 nan 8.290 nan 0.000 0.538 101 P HA 0.103 nan 4.420 nan 0.000 0.237 101 P C 0.810 177.839 177.300 -0.452 0.000 1.178 101 P CA 1.049 63.793 63.100 -0.593 0.000 0.766 101 P CB 0.283 31.815 31.700 -0.279 0.000 0.876 102 E N -0.455 119.500 120.200 -0.410 0.000 2.474 102 E HA 0.092 4.442 4.350 -0.000 0.000 0.195 102 E C 0.461 176.868 176.600 -0.321 0.000 1.039 102 E CA -0.276 55.945 56.400 -0.299 0.000 0.881 102 E CB 0.166 29.728 29.700 -0.230 0.000 0.970 102 E HN 0.096 nan 8.360 nan 0.000 0.486 103 V N 3.272 122.970 119.914 -0.360 0.000 2.644 103 V HA -0.122 3.998 4.120 -0.000 0.000 0.305 103 V C 0.744 176.636 176.094 -0.337 0.000 1.053 103 V CA 0.660 62.755 62.300 -0.343 0.000 1.186 103 V CB 0.399 32.054 31.823 -0.281 0.000 0.895 103 V HN 0.104 nan 8.190 nan 0.000 0.490 104 Q N 3.406 122.949 119.800 -0.429 0.000 2.278 104 Q HA 0.394 4.734 4.340 -0.000 0.000 0.257 104 Q C -0.759 175.181 176.000 -0.100 0.000 0.928 104 Q CA -0.199 55.398 55.803 -0.344 0.000 0.932 104 Q CB 1.697 30.015 28.738 -0.699 0.000 1.221 104 Q HN 0.815 nan 8.270 nan 0.000 0.434 105 C N 1.514 120.892 119.300 0.131 0.000 2.408 105 C HA 0.698 5.158 4.460 -0.000 0.000 0.321 105 C C 0.493 175.677 174.990 0.324 0.000 1.245 105 C CA -1.040 58.116 59.018 0.231 0.000 1.523 105 C CB 1.148 28.934 27.740 0.077 0.000 2.178 105 C HN 0.874 nan 8.230 nan 0.000 0.488 106 A N 3.583 126.557 122.820 0.256 0.000 2.492 106 A HA 0.551 4.871 4.320 -0.000 0.000 0.254 106 A C -0.048 177.530 177.584 -0.011 0.000 1.091 106 A CA -0.030 51.963 52.037 -0.072 0.000 0.768 106 A CB -0.096 18.794 19.000 -0.183 0.000 1.028 106 A HN 0.915 nan 8.150 nan 0.000 0.498 107 I N -0.111 120.436 120.570 -0.039 0.000 2.498 107 I HA 0.499 4.669 4.170 -0.000 0.000 0.301 107 I C 0.340 176.450 176.117 -0.012 0.000 0.984 107 I CA -0.513 60.783 61.300 -0.006 0.000 1.204 107 I CB 1.393 39.394 38.000 0.003 0.000 1.362 107 I HN 0.416 nan 8.210 nan 0.000 0.471 108 T N 5.819 120.379 114.554 0.010 0.000 2.871 108 T HA 0.134 4.484 4.350 -0.000 0.000 0.296 108 T C -0.115 174.588 174.700 0.004 0.000 0.998 108 T CA 0.056 62.164 62.100 0.012 0.000 1.162 108 T CB -0.554 68.330 68.868 0.027 0.000 0.947 108 T HN 0.888 nan 8.240 nan 0.000 0.536 109 N N 0.997 119.696 118.700 -0.002 0.000 2.484 109 N HA 0.368 5.108 4.740 -0.000 0.000 0.269 109 N C 0.625 176.133 175.510 -0.004 0.000 1.237 109 N CA -0.680 52.366 53.050 -0.006 0.000 0.838 109 N CB 1.440 39.916 38.487 -0.018 0.000 1.593 109 N HN 0.399 nan 8.380 nan 0.000 0.485 110 A N 1.607 124.426 122.820 -0.002 0.000 1.940 110 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 110 A C 1.717 179.297 177.584 -0.006 0.000 1.176 110 A CA 1.426 53.463 52.037 -0.000 0.000 0.631 110 A CB -0.473 18.527 19.000 0.001 0.000 0.814 110 A HN 0.771 nan 8.150 nan 0.000 0.446 111 K N -0.791 119.601 120.400 -0.014 0.000 2.432 111 K HA -0.017 4.303 4.320 -0.000 0.000 0.196 111 K C -0.074 176.509 176.600 -0.028 0.000 1.038 111 K CA 0.472 56.746 56.287 -0.022 0.000 0.986 111 K CB 0.169 32.651 32.500 -0.030 0.000 0.782 111 K HN 0.405 nan 8.250 nan 0.000 0.485 112 Q N 0.608 120.394 119.800 -0.023 0.000 2.480 112 Q HA -0.191 4.149 4.340 -0.000 0.000 0.265 112 Q C -0.939 175.027 176.000 -0.057 0.000 1.072 112 Q CA 1.024 56.814 55.803 -0.022 0.000 1.018 112 Q CB -2.379 26.359 28.738 0.001 0.000 1.433 112 Q HN 0.387 nan 8.270 nan 0.000 0.513 113 D N 0.479 120.835 120.400 -0.073 0.000 2.368 113 D HA 0.173 4.813 4.640 -0.000 0.000 0.240 113 D C 0.897 177.119 176.300 -0.131 0.000 1.169 113 D CA -0.170 53.766 54.000 -0.107 0.000 0.906 113 D CB 0.599 41.345 40.800 -0.091 0.000 1.187 113 D HN 0.030 nan 8.370 nan 0.000 0.435 114 I N 2.380 122.842 120.570 -0.180 0.000 2.291 114 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 114 I C 0.227 176.149 176.117 -0.326 0.000 1.050 114 I CA -0.182 60.950 61.300 -0.279 0.000 1.245 114 I CB -0.266 37.556 38.000 -0.297 0.000 1.405 114 I HN 0.133 nan 8.210 nan 0.000 0.478 115 I N 6.515 126.888 120.570 -0.328 0.000 2.439 115 I HA 0.305 4.475 4.170 -0.000 0.000 0.285 115 I C -0.693 175.288 176.117 -0.226 0.000 1.021 115 I CA -0.530 60.642 61.300 -0.212 0.000 1.091 115 I CB 1.508 39.449 38.000 -0.099 0.000 1.242 115 I HN 0.176 nan 8.210 nan 0.000 0.439 116 F N 6.274 126.235 119.950 0.018 0.000 2.411 116 F HA 0.441 4.968 4.527 -0.000 0.000 0.350 116 F C 0.481 176.272 175.800 -0.015 0.000 1.114 116 F CA -0.414 57.597 58.000 0.017 0.000 1.135 116 F CB 0.848 39.883 39.000 0.060 0.000 1.120 116 F HN 0.220 nan 8.300 nan 0.000 0.495 117 K N 4.837 125.338 120.400 0.168 0.000 2.318 117 K HA 0.461 4.781 4.320 -0.000 0.000 0.249 117 K C -2.843 173.756 176.600 -0.002 0.000 0.942 117 K CA -2.031 54.291 56.287 0.058 0.000 0.808 117 K CB 2.084 34.600 32.500 0.027 0.000 1.189 117 K HN 0.212 nan 8.250 nan 0.000 0.428 118 P HA 0.135 nan 4.420 nan 0.000 0.274 118 P C 1.000 178.201 177.300 -0.165 0.000 1.231 118 P CA -0.333 62.683 63.100 -0.141 0.000 0.790 118 P CB 0.870 32.484 31.700 -0.143 0.000 0.951 119 L N 1.860 122.910 121.223 -0.288 0.000 2.051 119 L HA -0.262 4.077 4.340 -0.000 0.000 0.214 119 L C 2.570 179.299 176.870 -0.234 0.000 1.076 119 L CA 2.308 56.908 54.840 -0.399 0.000 0.758 119 L CB -0.731 40.754 42.059 -0.957 0.000 0.890 119 L HN 0.535 nan 8.230 nan 0.000 0.433 120 K N -0.168 120.124 120.400 -0.180 0.000 2.281 120 K HA -0.215 4.104 4.320 -0.000 0.000 0.203 120 K C 1.480 178.065 176.600 -0.025 0.000 1.046 120 K CA 1.726 58.001 56.287 -0.021 0.000 0.938 120 K CB -0.246 32.235 32.500 -0.032 0.000 0.737 120 K HN 0.450 nan 8.250 nan 0.000 0.458 121 E N 0.484 120.656 120.200 -0.047 0.000 2.250 121 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 121 E C 1.708 178.305 176.600 -0.005 0.000 0.986 121 E CA 0.243 56.624 56.400 -0.032 0.000 0.849 121 E CB 0.076 29.759 29.700 -0.029 0.000 0.797 121 E HN 0.147 nan 8.360 nan 0.000 0.482 122 L N 0.567 121.791 121.223 0.002 0.000 2.217 122 L HA -0.070 4.269 4.340 -0.000 0.000 0.211 122 L C 0.876 177.804 176.870 0.096 0.000 1.107 122 L CA 1.400 56.265 54.840 0.041 0.000 0.783 122 L CB 0.195 42.272 42.059 0.030 0.000 0.919 122 L HN -0.028 nan 8.230 nan 0.000 0.442 123 Q N -0.584 119.289 119.800 0.121 0.000 3.244 123 Q HA 0.209 4.549 4.340 -0.000 0.000 0.249 123 Q C -1.815 174.259 176.000 0.123 0.000 0.951 123 Q CA -1.256 54.668 55.803 0.203 0.000 0.740 123 Q CB 1.499 30.464 28.738 0.379 0.000 1.334 123 Q HN 0.059 nan 8.270 nan 0.000 0.448 124 P HA -0.113 nan 4.420 nan 0.000 0.226 124 P C -0.061 176.937 177.300 -0.504 0.000 1.153 124 P CA 1.137 64.053 63.100 -0.307 0.000 0.777 124 P CB 0.119 31.519 31.700 -0.500 0.000 0.794 125 Y N -1.820 118.559 120.300 0.133 0.000 2.722 125 Y HA 0.282 4.832 4.550 -0.000 0.000 0.314 125 Y C 0.753 176.729 175.900 0.125 0.000 1.008 125 Y CA -1.228 56.937 58.100 0.108 0.000 1.294 125 Y CB -1.211 37.298 38.460 0.081 0.000 1.231 125 Y HN -0.036 nan 8.280 nan 0.000 0.558 126 H N 0.867 119.993 119.070 0.093 0.000 2.897 126 H HA -0.087 4.469 4.556 -0.000 0.000 0.347 126 H C 1.311 176.627 175.328 -0.021 0.000 1.068 126 H CA -0.054 55.986 56.048 -0.013 0.000 1.426 126 H CB 0.597 30.221 29.762 -0.230 0.000 1.410 126 H HN 0.575 nan 8.280 nan 0.000 0.597 127 W N 3.398 124.383 121.300 -0.525 0.000 2.364 127 W HA -0.206 4.454 4.660 -0.000 0.000 0.281 127 W C 1.118 177.572 176.519 -0.110 0.000 1.219 127 W CA 1.315 58.494 57.345 -0.277 0.000 1.220 127 W CB -1.466 27.832 29.460 -0.270 0.000 1.127 127 W HN 0.639 nan 8.180 nan 0.000 0.556 128 T N -0.996 113.049 114.554 -0.848 0.000 2.929 128 T HA -0.218 4.132 4.350 -0.000 0.000 0.271 128 T C 1.433 176.095 174.700 -0.064 0.000 1.085 128 T CA 1.496 63.260 62.100 -0.560 0.000 1.125 128 T CB -0.493 68.072 68.868 -0.506 0.000 0.874 128 T HN 0.009 nan 8.240 nan 0.000 0.494 129 E N 1.668 121.875 120.200 0.012 0.000 2.267 129 E HA -0.004 4.346 4.350 -0.000 0.000 0.197 129 E C 2.365 178.971 176.600 0.009 0.000 0.998 129 E CA 1.088 57.539 56.400 0.085 0.000 0.830 129 E CB -0.602 29.140 29.700 0.071 0.000 0.751 129 E HN 0.773 nan 8.360 nan 0.000 0.491 130 A N -0.238 122.525 122.820 -0.096 0.000 2.119 130 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 130 A C 0.575 177.799 177.584 -0.600 0.000 1.153 130 A CA 0.710 52.527 52.037 -0.368 0.000 0.692 130 A CB -0.216 18.467 19.000 -0.528 0.000 0.799 130 A HN 0.183 nan 8.150 nan 0.000 0.458 131 Y N -1.616 118.723 120.300 0.066 0.000 2.578 131 Y HA 0.258 4.808 4.550 -0.000 0.000 0.317 131 Y C 1.107 176.997 175.900 -0.016 0.000 0.940 131 Y CA -0.726 57.387 58.100 0.022 0.000 1.174 131 Y CB -0.773 37.694 38.460 0.011 0.000 1.198 131 Y HN 0.495 nan 8.280 nan 0.000 0.597 132 H N 0.463 119.547 119.070 0.024 0.000 2.267 132 H HA -0.150 4.406 4.556 -0.000 0.000 0.297 132 H C 1.303 176.639 175.328 0.014 0.000 1.080 132 H CA 2.693 58.755 56.048 0.023 0.000 1.278 132 H CB 0.338 30.118 29.762 0.031 0.000 1.365 132 H HN 0.279 nan 8.280 nan 0.000 0.489 133 D N 0.021 120.391 120.400 -0.051 0.000 2.097 133 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 133 D C 2.178 178.396 176.300 -0.137 0.000 0.989 133 D CA 1.398 55.333 54.000 -0.109 0.000 0.827 133 D CB -0.366 40.445 40.800 0.019 0.000 0.966 133 D HN 0.597 nan 8.370 nan 0.000 0.456 134 E N -0.451 119.695 120.200 -0.089 0.000 2.085 134 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 134 E C 1.853 178.297 176.600 -0.260 0.000 0.994 134 E CA 0.910 57.237 56.400 -0.121 0.000 0.801 134 E CB 0.091 29.758 29.700 -0.056 0.000 0.743 134 E HN 0.109 nan 8.360 nan 0.000 0.453 135 M N 0.100 119.477 119.600 -0.372 0.000 2.200 135 M HA -0.101 4.378 4.480 -0.000 0.000 0.265 135 M C 2.388 178.258 176.300 -0.715 0.000 1.066 135 M CA 0.734 55.560 55.300 -0.790 0.000 1.127 135 M CB -0.673 31.313 32.600 -1.024 0.000 1.379 135 M HN 0.078 nan 8.290 nan 0.000 0.420 136 V N 0.669 120.383 119.914 -0.333 0.000 2.332 136 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 136 V C 2.501 178.567 176.094 -0.046 0.000 1.055 136 V CA 1.950 64.219 62.300 -0.053 0.000 1.038 136 V CB -0.846 30.872 31.823 -0.175 0.000 0.651 136 V HN 0.491 nan 8.190 nan 0.000 0.450 137 K N 0.323 120.649 120.400 -0.122 0.000 2.032 137 K HA -0.291 4.029 4.320 -0.000 0.000 0.209 137 K C 2.178 178.720 176.600 -0.098 0.000 1.048 137 K CA 2.203 58.439 56.287 -0.085 0.000 0.927 137 K CB -0.150 32.298 32.500 -0.086 0.000 0.712 137 K HN 0.522 nan 8.250 nan 0.000 0.441 138 E N 0.105 120.181 120.200 -0.207 0.000 2.031 138 E HA -0.200 4.149 4.350 -0.000 0.000 0.193 138 E C 1.709 178.222 176.600 -0.145 0.000 0.994 138 E CA 1.740 57.996 56.400 -0.240 0.000 0.800 138 E CB -0.354 29.095 29.700 -0.418 0.000 0.752 138 E HN 0.421 nan 8.360 nan 0.000 0.447 139 W N 1.160 122.385 121.300 -0.125 0.000 2.392 139 W HA -0.075 4.585 4.660 -0.000 0.000 0.279 139 W C 2.578 179.048 176.519 -0.082 0.000 1.225 139 W CA 1.591 58.859 57.345 -0.128 0.000 1.233 139 W CB -1.300 28.102 29.460 -0.097 0.000 1.122 139 W HN 0.340 nan 8.180 nan 0.000 0.561 140 S N -1.213 114.574 115.700 0.146 0.000 2.507 140 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 140 S C 1.474 176.109 174.600 0.058 0.000 0.988 140 S CA 1.501 59.751 58.200 0.084 0.000 0.944 140 S CB -0.667 62.564 63.200 0.052 0.000 0.762 140 S HN 0.078 nan 8.310 nan 0.000 0.526 141 T N 2.069 116.650 114.554 0.044 0.000 3.055 141 T HA 0.145 4.495 4.350 -0.000 0.000 0.265 141 T C 1.052 175.787 174.700 0.060 0.000 1.111 141 T CA 0.262 62.384 62.100 0.037 0.000 1.118 141 T CB -0.048 68.827 68.868 0.012 0.000 0.909 141 T HN 0.343 nan 8.240 nan 0.000 0.501 142 R N 0.000 120.545 120.500 0.075 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 142 R CA 0.000 56.171 56.100 0.118 0.000 0.921 142 R CB 0.000 30.393 30.300 0.154 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535