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 2ddq_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSQSIV HSNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE LTFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.294 176.300 -0.010 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 V N 3.265 123.173 119.914 -0.009 0.000 2.403 2 V HA 0.193 4.335 4.120 0.037 0.000 0.265 2 V C 0.556 176.646 176.094 -0.005 0.000 1.034 2 V CA -0.183 62.117 62.300 -0.001 0.000 1.036 2 V CB -0.547 31.286 31.823 0.017 0.000 1.032 2 V HN 0.405 nan 8.190 nan 0.000 0.478 3 L N 3.802 125.030 121.223 0.009 0.000 2.325 3 L HA 0.727 5.089 4.340 0.037 0.000 0.279 3 L C -0.205 176.681 176.870 0.025 0.000 1.054 3 L CA -0.418 54.433 54.840 0.019 0.000 0.804 3 L CB 1.069 43.145 42.059 0.029 0.000 1.200 3 L HN 0.331 nan 8.230 nan 0.000 0.436 4 M N 2.816 122.435 119.600 0.031 0.000 2.047 4 M HA 0.313 4.815 4.480 0.037 0.000 0.342 4 M C -0.618 175.725 176.300 0.073 0.000 1.058 4 M CA -0.111 55.212 55.300 0.039 0.000 0.991 4 M CB 0.980 33.583 32.600 0.005 0.000 1.474 4 M HN 0.689 nan 8.290 nan 0.000 0.419 5 T N 4.446 119.047 114.554 0.078 0.000 2.733 5 T HA 0.417 4.789 4.350 0.037 0.000 0.294 5 T C 0.299 175.065 174.700 0.111 0.000 0.956 5 T CA -0.586 61.566 62.100 0.087 0.000 0.987 5 T CB 0.607 69.517 68.868 0.072 0.000 0.920 5 T HN 0.590 nan 8.240 nan 0.000 0.470 6 Q N 1.627 121.502 119.800 0.125 0.000 2.306 6 Q HA 0.759 5.121 4.340 0.037 0.000 0.265 6 Q C -1.007 175.072 176.000 0.131 0.000 1.022 6 Q CA -0.926 54.975 55.803 0.164 0.000 0.853 6 Q CB 1.758 30.628 28.738 0.220 0.000 1.327 6 Q HN 0.348 nan 8.270 nan 0.000 0.449 7 T N 2.921 117.556 114.554 0.135 0.000 2.921 7 T HA 0.510 4.882 4.350 0.037 0.000 0.297 7 T C -2.604 172.144 174.700 0.081 0.000 1.013 7 T CA -1.304 60.851 62.100 0.091 0.000 0.990 7 T CB 1.858 70.770 68.868 0.073 0.000 1.023 7 T HN 0.555 nan 8.240 nan 0.000 0.447 8 P HA 0.402 nan 4.420 nan 0.000 0.282 8 P C 0.312 177.641 177.300 0.050 0.000 1.287 8 P CA -0.554 62.572 63.100 0.044 0.000 0.792 8 P CB 1.322 33.039 31.700 0.027 0.000 1.163 9 L N -1.456 119.787 121.223 0.033 0.000 2.567 9 L HA 0.191 4.554 4.340 0.037 0.000 0.225 9 L C 1.202 178.083 176.870 0.017 0.000 1.119 9 L CA 0.666 55.522 54.840 0.026 0.000 0.871 9 L CB 0.093 42.160 42.059 0.013 0.000 1.036 9 L HN 0.363 nan 8.230 nan 0.000 0.459 10 S N 0.315 116.026 115.700 0.019 0.000 2.543 10 S HA 0.569 5.061 4.470 0.037 0.000 0.271 10 S C -1.592 173.028 174.600 0.033 0.000 1.148 10 S CA -0.466 57.747 58.200 0.022 0.000 0.914 10 S CB 1.758 64.952 63.200 -0.009 0.000 1.096 10 S HN 0.008 nan 8.310 nan 0.000 0.471 11 L N 6.100 127.355 121.223 0.053 0.000 2.485 11 L HA 0.632 4.995 4.340 0.037 0.000 0.260 11 L C -2.873 174.041 176.870 0.075 0.000 0.998 11 L CA -1.453 53.416 54.840 0.048 0.000 0.883 11 L CB 1.562 43.634 42.059 0.022 0.000 1.196 11 L HN 0.372 nan 8.230 nan 0.000 0.443 12 P HA 0.456 nan 4.420 nan 0.000 0.281 12 P C -1.089 176.267 177.300 0.093 0.000 1.252 12 P CA -0.173 63.010 63.100 0.138 0.000 0.778 12 P CB 1.375 33.198 31.700 0.206 0.000 0.895 13 V N 0.090 120.052 119.914 0.080 0.000 3.181 13 V HA 0.715 4.858 4.120 0.037 0.000 0.308 13 V C -0.610 175.504 176.094 0.033 0.000 1.214 13 V CA -0.803 61.522 62.300 0.042 0.000 1.053 13 V CB 2.197 34.031 31.823 0.019 0.000 1.069 13 V HN 0.280 nan 8.190 nan 0.000 0.441 14 S N 1.858 117.565 115.700 0.012 0.000 2.509 14 S HA 0.681 5.174 4.470 0.037 0.000 0.297 14 S C -0.240 174.356 174.600 -0.005 0.000 1.118 14 S CA -0.650 57.550 58.200 0.000 0.000 1.074 14 S CB 1.200 64.395 63.200 -0.007 0.000 1.038 14 S HN 0.754 nan 8.310 nan 0.000 0.498 15 L N 2.660 123.879 121.223 -0.007 0.000 2.601 15 L HA 0.172 4.535 4.340 0.037 0.000 0.277 15 L C 1.542 178.401 176.870 -0.019 0.000 1.219 15 L CA 0.814 55.648 54.840 -0.010 0.000 0.915 15 L CB -0.363 41.691 42.059 -0.009 0.000 1.160 15 L HN 1.122 nan 8.230 nan 0.000 0.494 16 G N 1.886 110.669 108.800 -0.028 0.000 2.232 16 G HA2 -0.213 3.770 3.960 0.037 0.000 0.226 16 G HA3 -0.213 3.770 3.960 0.037 0.000 0.226 16 G C 0.142 175.019 174.900 -0.039 0.000 0.996 16 G CA -0.133 44.946 45.100 -0.034 0.000 0.626 16 G HN 0.602 nan 8.290 nan 0.000 0.509 17 D N 0.552 120.931 120.400 -0.035 0.000 2.414 17 D HA 0.480 5.142 4.640 0.037 0.000 0.251 17 D C 0.704 176.972 176.300 -0.053 0.000 1.252 17 D CA 0.052 54.031 54.000 -0.036 0.000 0.999 17 D CB 0.318 41.103 40.800 -0.024 0.000 1.093 17 D HN 0.287 nan 8.370 nan 0.000 0.515 18 Q N -0.614 119.154 119.800 -0.053 0.000 2.214 18 Q HA 0.640 5.003 4.340 0.037 0.000 0.251 18 Q C -1.410 174.545 176.000 -0.075 0.000 0.936 18 Q CA -0.748 55.012 55.803 -0.071 0.000 0.894 18 Q CB 1.794 30.496 28.738 -0.061 0.000 1.252 18 Q HN 0.480 nan 8.270 nan 0.000 0.448 19 A N 1.529 124.287 122.820 -0.104 0.000 2.381 19 A HA 0.534 4.877 4.320 0.037 0.000 0.299 19 A C -1.244 176.252 177.584 -0.147 0.000 1.049 19 A CA -0.435 51.531 52.037 -0.118 0.000 0.715 19 A CB 1.879 20.794 19.000 -0.142 0.000 1.222 19 A HN 0.484 nan 8.150 nan 0.000 0.428 20 S N 2.263 117.888 115.700 -0.125 0.000 2.532 20 S HA 0.772 5.264 4.470 0.037 0.000 0.299 20 S C -0.926 173.601 174.600 -0.122 0.000 1.105 20 S CA -0.439 57.684 58.200 -0.128 0.000 1.018 20 S CB 0.339 63.493 63.200 -0.076 0.000 1.021 20 S HN 0.553 nan 8.310 nan 0.000 0.483 21 I N 3.174 123.643 120.570 -0.169 0.000 2.465 21 I HA 0.389 4.582 4.170 0.037 0.000 0.291 21 I C -0.005 176.146 176.117 0.056 0.000 1.014 21 I CA -0.553 60.697 61.300 -0.084 0.000 1.093 21 I CB 2.303 40.203 38.000 -0.166 0.000 1.267 21 I HN 0.453 nan 8.210 nan 0.000 0.431 22 S N 4.062 119.860 115.700 0.163 0.000 2.565 22 S HA 0.537 5.030 4.470 0.037 0.000 0.290 22 S C -1.029 173.787 174.600 0.360 0.000 1.150 22 S CA -0.484 57.864 58.200 0.247 0.000 1.058 22 S CB 1.650 64.936 63.200 0.142 0.000 1.032 22 S HN 0.728 nan 8.310 nan 0.000 0.510 23 c N 5.227 124.068 118.600 0.401 0.000 2.607 23 c HA 0.698 5.290 4.570 0.037 0.000 0.350 23 c C -1.218 173.038 174.090 0.277 0.000 1.101 23 c CA -0.728 55.785 56.329 0.306 0.000 1.282 23 c CB -0.016 42.619 42.510 0.207 0.000 1.825 23 c HN 1.046 nan 8.230 nan 0.000 0.460 24 R N 3.955 124.568 120.500 0.187 0.000 2.561 24 R HA 0.741 5.104 4.340 0.037 0.000 0.297 24 R C -0.568 175.813 176.300 0.135 0.000 0.969 24 R CA -0.245 55.955 56.100 0.168 0.000 0.879 24 R CB 1.510 31.869 30.300 0.099 0.000 1.178 24 R HN 0.736 nan 8.270 nan 0.000 0.445 25 S N 0.764 116.560 115.700 0.159 0.000 2.525 25 S HA 0.059 4.551 4.470 0.037 0.000 0.278 25 S C 1.077 175.723 174.600 0.077 0.000 1.234 25 S CA -0.420 57.844 58.200 0.107 0.000 1.058 25 S CB 1.698 64.976 63.200 0.130 0.000 0.983 25 S HN 0.771 nan 8.310 nan 0.000 0.495 26 S N 1.029 116.759 115.700 0.050 0.000 2.584 26 S HA -0.040 4.453 4.470 0.037 0.000 0.240 26 S C 0.487 175.105 174.600 0.030 0.000 0.975 26 S CA 0.511 58.732 58.200 0.035 0.000 0.949 26 S CB -0.988 62.225 63.200 0.023 0.000 0.761 26 S HN 1.027 nan 8.310 nan 0.000 0.536 27 Q N -0.942 118.886 119.800 0.047 0.000 2.776 27 Q HA 0.430 4.792 4.340 0.037 0.000 0.289 27 Q C -0.954 175.097 176.000 0.086 0.000 0.912 27 Q CA -0.811 55.017 55.803 0.042 0.000 0.789 27 Q CB 0.450 29.191 28.738 0.004 0.000 1.498 27 Q HN 0.024 nan 8.270 nan 0.000 0.408 28 S N 0.761 116.510 115.700 0.082 0.000 2.593 28 S HA 0.096 4.588 4.470 0.037 0.000 0.300 28 S C 0.684 175.422 174.600 0.230 0.000 1.267 28 S CA 0.074 58.353 58.200 0.132 0.000 1.065 28 S CB -0.252 63.007 63.200 0.097 0.000 0.807 28 S HN 0.596 nan 8.310 nan 0.000 0.499 29 I N 2.886 123.580 120.570 0.206 0.000 3.531 29 I HA 0.433 4.626 4.170 0.037 0.000 0.341 29 I C -0.685 175.438 176.117 0.009 0.000 1.550 29 I CA -0.819 60.546 61.300 0.108 0.000 1.087 29 I CB 0.471 38.455 38.000 -0.025 0.000 1.408 29 I HN 0.191 nan 8.210 nan 0.000 0.484 30 V N 2.053 122.032 119.914 0.109 0.000 2.455 30 V HA 0.143 4.285 4.120 0.037 0.000 0.273 30 V C 0.305 176.438 176.094 0.066 0.000 1.045 30 V CA -0.143 62.194 62.300 0.063 0.000 0.976 30 V CB 0.506 32.378 31.823 0.082 0.000 0.993 30 V HN 0.503 nan 8.190 nan 0.000 0.475 31 H N 3.514 122.538 119.070 -0.076 0.000 2.615 31 H HA 0.135 4.713 4.556 0.037 0.000 0.363 31 H C 1.630 176.991 175.328 0.055 0.000 1.148 31 H CA 0.465 56.500 56.048 -0.022 0.000 1.401 31 H CB 1.319 31.140 29.762 0.098 0.000 1.461 31 H HN 0.772 nan 8.280 nan 0.000 0.588 32 S N 2.100 117.656 115.700 -0.239 0.000 2.407 32 S HA -0.318 4.174 4.470 0.037 0.000 0.235 32 S C 1.382 176.084 174.600 0.170 0.000 1.036 32 S CA 1.572 59.751 58.200 -0.034 0.000 1.013 32 S CB -0.737 62.380 63.200 -0.137 0.000 0.820 32 S HN 0.899 nan 8.310 nan 0.000 0.476 33 N N 0.574 119.563 118.700 0.482 0.000 2.521 33 N HA 0.224 4.987 4.740 0.037 0.000 0.188 33 N C 1.357 176.954 175.510 0.144 0.000 1.146 33 N CA 0.451 53.671 53.050 0.283 0.000 0.893 33 N CB -0.160 38.483 38.487 0.260 0.000 0.975 33 N HN 0.628 nan 8.380 nan 0.000 0.451 34 G N -0.007 108.869 108.800 0.126 0.000 2.213 34 G HA2 -0.229 3.753 3.960 0.037 0.000 0.226 34 G HA3 -0.229 3.753 3.960 0.037 0.000 0.226 34 G C -0.322 174.562 174.900 -0.027 0.000 0.992 34 G CA -0.308 44.818 45.100 0.044 0.000 0.632 34 G HN 0.380 nan 8.290 nan 0.000 0.511 35 N N 0.388 119.025 118.700 -0.105 0.000 2.482 35 N HA 0.629 5.391 4.740 0.037 0.000 0.279 35 N C -0.512 174.755 175.510 -0.406 0.000 1.182 35 N CA 0.182 53.036 53.050 -0.328 0.000 0.969 35 N CB 1.190 39.300 38.487 -0.629 0.000 1.201 35 N HN 0.055 nan 8.380 nan 0.000 0.523 36 T N 1.878 116.171 114.554 -0.435 0.000 2.893 36 T HA 0.241 4.613 4.350 0.037 0.000 0.324 36 T C -0.471 173.981 174.700 -0.414 0.000 1.082 36 T CA -0.283 61.630 62.100 -0.311 0.000 0.983 36 T CB -0.359 68.445 68.868 -0.108 0.000 1.005 36 T HN 0.234 nan 8.240 nan 0.000 0.475 37 Y N 3.264 123.488 120.300 -0.127 0.000 2.724 37 Y HA 0.382 4.954 4.550 0.037 0.000 0.354 37 Y C 0.218 175.988 175.900 -0.216 0.000 1.270 37 Y CA -0.924 57.098 58.100 -0.130 0.000 1.902 37 Y CB -0.323 38.066 38.460 -0.119 0.000 1.981 37 Y HN 0.483 nan 8.280 nan 0.000 0.428 38 L N 2.163 123.270 121.223 -0.193 0.000 2.287 38 L HA 0.487 4.849 4.340 0.037 0.000 0.287 38 L C -0.569 176.178 176.870 -0.206 0.000 1.022 38 L CA -0.161 54.454 54.840 -0.376 0.000 0.814 38 L CB 0.929 42.492 42.059 -0.827 0.000 1.217 38 L HN 0.367 nan 8.230 nan 0.000 0.420 39 E N 3.280 123.385 120.200 -0.159 0.000 2.336 39 E HA 0.426 4.799 4.350 0.037 0.000 0.267 39 E C -1.886 174.577 176.600 -0.228 0.000 0.906 39 E CA -0.593 55.759 56.400 -0.080 0.000 0.781 39 E CB 1.796 31.526 29.700 0.049 0.000 1.261 39 E HN 0.451 nan 8.360 nan 0.000 0.436 40 W N 0.912 122.151 121.300 -0.102 0.000 2.739 40 W HA 0.440 5.122 4.660 0.037 0.000 0.331 40 W C -1.096 175.314 176.519 -0.181 0.000 1.049 40 W CA -0.415 56.944 57.345 0.024 0.000 1.234 40 W CB 1.108 30.618 29.460 0.083 0.000 1.404 40 W HN 0.434 nan 8.180 nan 0.000 0.477 41 Y N 2.879 123.444 120.300 0.441 0.000 2.524 41 Y HA 0.669 5.241 4.550 0.037 0.000 0.344 41 Y C -0.561 175.443 175.900 0.173 0.000 1.012 41 Y CA -1.404 56.845 58.100 0.249 0.000 1.068 41 Y CB 1.852 40.426 38.460 0.189 0.000 1.249 41 Y HN 0.174 nan 8.280 nan 0.000 0.468 42 L N 3.051 124.352 121.223 0.130 0.000 2.381 42 L HA 0.556 4.918 4.340 0.037 0.000 0.274 42 L C -1.167 175.677 176.870 -0.044 0.000 0.988 42 L CA -0.515 54.200 54.840 -0.209 0.000 0.824 42 L CB 1.845 43.674 42.059 -0.383 0.000 1.263 42 L HN 0.746 nan 8.230 nan 0.000 0.410 43 Q N 4.073 123.853 119.800 -0.033 0.000 2.337 43 Q HA 0.524 4.887 4.340 0.037 0.000 0.270 43 Q C -1.466 174.533 176.000 -0.001 0.000 1.043 43 Q CA -0.758 55.060 55.803 0.024 0.000 0.794 43 Q CB 1.776 30.579 28.738 0.108 0.000 1.281 43 Q HN 0.711 nan 8.270 nan 0.000 0.446 44 K N 3.713 124.113 120.400 -0.000 0.000 2.118 44 K HA 0.497 4.840 4.320 0.037 0.000 0.254 44 K C -2.535 174.074 176.600 0.015 0.000 0.961 44 K CA -2.066 54.226 56.287 0.008 0.000 0.876 44 K CB 1.213 33.719 32.500 0.009 0.000 1.077 44 K HN 0.454 nan 8.250 nan 0.000 0.440 45 P HA -0.116 nan 4.420 nan 0.000 0.261 45 P C 0.452 177.760 177.300 0.013 0.000 1.173 45 P CA 1.150 64.263 63.100 0.022 0.000 0.760 45 P CB 0.256 31.973 31.700 0.028 0.000 0.783 46 G N 1.422 110.227 108.800 0.008 0.000 2.168 46 G HA2 -0.278 3.705 3.960 0.037 0.000 0.257 46 G HA3 -0.278 3.705 3.960 0.037 0.000 0.257 46 G C 0.076 174.972 174.900 -0.006 0.000 0.997 46 G CA 0.015 45.116 45.100 0.001 0.000 0.708 46 G HN 0.590 nan 8.290 nan 0.000 0.520 47 Q N -0.702 119.093 119.800 -0.008 0.000 2.552 47 Q HA 0.672 5.035 4.340 0.037 0.000 0.289 47 Q C 0.234 176.215 176.000 -0.031 0.000 1.097 47 Q CA -0.226 55.569 55.803 -0.014 0.000 0.812 47 Q CB 1.829 30.565 28.738 -0.004 0.000 1.460 47 Q HN 0.553 nan 8.270 nan 0.000 0.452 48 S N -0.083 115.594 115.700 -0.038 0.000 2.654 48 S HA 0.588 5.080 4.470 0.037 0.000 0.283 48 S C -2.582 171.983 174.600 -0.059 0.000 1.180 48 S CA -1.384 56.774 58.200 -0.070 0.000 1.021 48 S CB 1.046 64.204 63.200 -0.071 0.000 1.018 48 S HN 0.236 nan 8.310 nan 0.000 0.532 49 P HA 0.230 nan 4.420 nan 0.000 0.266 49 P C -0.842 176.496 177.300 0.063 0.000 1.195 49 P CA -0.106 62.967 63.100 -0.045 0.000 0.768 49 P CB 0.317 31.864 31.700 -0.255 0.000 0.838 50 K N 2.615 123.102 120.400 0.144 0.000 2.292 50 K HA 0.389 4.731 4.320 0.037 0.000 0.257 50 K C -0.492 176.195 176.600 0.145 0.000 0.940 50 K CA -1.122 55.240 56.287 0.124 0.000 0.811 50 K CB 1.372 33.912 32.500 0.067 0.000 1.120 50 K HN 0.308 nan 8.250 nan 0.000 0.428 51 L N 3.582 124.806 121.223 0.001 0.000 2.453 51 L HA 0.113 4.475 4.340 0.037 0.000 0.272 51 L C 0.511 177.302 176.870 -0.131 0.000 1.182 51 L CA 0.626 55.270 54.840 -0.327 0.000 0.858 51 L CB 0.151 41.854 42.059 -0.592 0.000 1.120 51 L HN 0.717 nan 8.230 nan 0.000 0.474 52 L N 4.693 125.832 121.223 -0.139 0.000 2.588 52 L HA 0.339 4.702 4.340 0.037 0.000 0.194 52 L C -0.195 176.721 176.870 0.077 0.000 1.070 52 L CA -0.088 54.719 54.840 -0.054 0.000 0.852 52 L CB 0.166 42.125 42.059 -0.167 0.000 1.199 52 L HN 0.399 nan 8.230 nan 0.000 0.486 53 I N 0.072 120.704 120.570 0.104 0.000 2.582 53 I HA 0.311 4.504 4.170 0.037 0.000 0.292 53 I C -1.202 175.021 176.117 0.177 0.000 1.066 53 I CA -0.617 60.785 61.300 0.169 0.000 1.053 53 I CB 1.734 39.894 38.000 0.265 0.000 1.241 53 I HN 0.050 nan 8.210 nan 0.000 0.421 54 Y N 2.252 122.584 120.300 0.052 0.000 2.545 54 Y HA 0.572 5.145 4.550 0.037 0.000 0.348 54 Y C 0.253 176.183 175.900 0.049 0.000 1.002 54 Y CA -1.417 56.699 58.100 0.027 0.000 1.039 54 Y CB 1.440 39.909 38.460 0.015 0.000 1.271 54 Y HN 0.570 nan 8.280 nan 0.000 0.467 55 K N 2.603 123.062 120.400 0.098 0.000 3.148 55 K HA -0.240 4.103 4.320 0.037 0.000 0.267 55 K C 0.184 176.735 176.600 -0.082 0.000 0.996 55 K CA 0.849 57.109 56.287 -0.044 0.000 0.737 55 K CB -1.531 30.958 32.500 -0.019 0.000 1.308 55 K HN 0.950 nan 8.250 nan 0.000 0.470 56 V N -3.745 116.145 119.914 -0.041 0.000 0.473 56 V HA -0.424 3.719 4.120 0.037 0.000 0.092 56 V C 0.839 177.005 176.094 0.121 0.000 2.433 56 V CA 2.449 64.784 62.300 0.059 0.000 3.661 56 V CB -1.450 30.456 31.823 0.139 0.000 0.941 56 V HN 0.857 nan 8.190 nan 0.000 0.987 57 S N -0.946 114.763 115.700 0.016 0.000 3.082 57 S HA 0.338 4.831 4.470 0.037 0.000 0.253 57 S C -0.189 174.361 174.600 -0.083 0.000 0.961 57 S CA -0.148 58.060 58.200 0.014 0.000 1.129 57 S CB 0.108 63.332 63.200 0.040 0.000 1.083 57 S HN 0.662 nan 8.310 nan 0.000 0.605 58 N N 2.470 121.023 118.700 -0.245 0.000 2.425 58 N HA 0.333 5.095 4.740 0.037 0.000 0.268 58 N C -0.654 174.658 175.510 -0.330 0.000 0.991 58 N CA -0.366 52.433 53.050 -0.419 0.000 0.931 58 N CB 1.261 39.198 38.487 -0.916 0.000 1.130 58 N HN 0.321 nan 8.380 nan 0.000 0.493 59 R N 1.268 121.728 120.500 -0.067 0.000 2.390 59 R HA 0.212 4.574 4.340 0.037 0.000 0.291 59 R C -0.020 176.468 176.300 0.313 0.000 1.070 59 R CA -0.407 55.759 56.100 0.111 0.000 1.014 59 R CB 0.707 31.070 30.300 0.106 0.000 1.007 59 R HN 0.405 nan 8.270 nan 0.000 0.466 60 F N 1.085 121.180 119.950 0.241 0.000 2.410 60 F HA 0.087 4.636 4.527 0.037 0.000 0.334 60 F C 0.250 176.127 175.800 0.128 0.000 1.134 60 F CA -0.299 57.858 58.000 0.262 0.000 1.227 60 F CB 0.957 40.043 39.000 0.143 0.000 1.194 60 F HN 0.409 nan 8.300 nan 0.000 0.571 61 S N 2.883 118.120 115.700 -0.772 0.000 2.593 61 S HA 0.335 4.828 4.470 0.037 0.000 0.300 61 S C 0.998 175.357 174.600 -0.401 0.000 1.267 61 S CA 0.769 58.625 58.200 -0.573 0.000 1.065 61 S CB -0.146 62.645 63.200 -0.683 0.000 0.807 61 S HN 1.391 nan 8.310 nan 0.000 0.499 62 G N 1.648 110.351 108.800 -0.161 0.000 2.205 62 G HA2 -0.256 3.726 3.960 0.037 0.000 0.261 62 G HA3 -0.256 3.726 3.960 0.037 0.000 0.261 62 G C 0.118 175.030 174.900 0.019 0.000 0.980 62 G CA 0.002 45.064 45.100 -0.063 0.000 0.632 62 G HN 0.759 nan 8.290 nan 0.000 0.533 63 V N 2.648 122.588 119.914 0.043 0.000 2.455 63 V HA 0.391 4.534 4.120 0.037 0.000 0.273 63 V C -1.295 174.904 176.094 0.175 0.000 1.045 63 V CA -1.256 61.108 62.300 0.106 0.000 0.976 63 V CB 1.190 33.067 31.823 0.089 0.000 0.993 63 V HN 0.142 nan 8.190 nan 0.000 0.475 64 P HA 0.025 nan 4.420 nan 0.000 0.265 64 P C 0.225 177.685 177.300 0.267 0.000 1.187 64 P CA -0.036 63.215 63.100 0.251 0.000 0.766 64 P CB 0.384 32.250 31.700 0.277 0.000 0.820 65 D N 3.175 123.654 120.400 0.131 0.000 2.338 65 D HA -0.106 4.557 4.640 0.037 0.000 0.239 65 D C 0.934 177.260 176.300 0.043 0.000 1.095 65 D CA 0.327 54.386 54.000 0.099 0.000 0.888 65 D CB -0.281 40.552 40.800 0.055 0.000 0.899 65 D HN 0.397 nan 8.370 nan 0.000 0.525 66 R N -0.524 119.959 120.500 -0.029 0.000 2.310 66 R HA 0.123 4.486 4.340 0.037 0.000 0.202 66 R C -0.352 175.814 176.300 -0.223 0.000 0.933 66 R CA -0.167 55.835 56.100 -0.163 0.000 1.054 66 R CB -0.459 29.684 30.300 -0.262 0.000 0.985 66 R HN 0.030 nan 8.270 nan 0.000 0.489 67 F N 2.093 122.038 119.950 -0.009 0.000 2.415 67 F HA 0.334 4.883 4.527 0.037 0.000 0.348 67 F C 0.409 176.188 175.800 -0.035 0.000 1.119 67 F CA -0.473 57.511 58.000 -0.026 0.000 1.069 67 F CB 1.831 40.842 39.000 0.019 0.000 1.124 67 F HN 0.020 nan 8.300 nan 0.000 0.472 68 S N 1.367 117.131 115.700 0.108 0.000 2.556 68 S HA 0.933 5.425 4.470 0.037 0.000 0.271 68 S C -0.717 173.878 174.600 -0.008 0.000 1.135 68 S CA -0.863 57.364 58.200 0.046 0.000 0.858 68 S CB 1.782 64.992 63.200 0.017 0.000 1.114 68 S HN 0.911 nan 8.310 nan 0.000 0.468 69 G N 0.291 109.104 108.800 0.021 0.000 2.519 69 G HA2 0.796 4.779 3.960 0.037 0.000 0.307 69 G HA3 0.796 4.779 3.960 0.037 0.000 0.307 69 G C -0.662 174.308 174.900 0.116 0.000 1.266 69 G CA -0.379 44.751 45.100 0.051 0.000 0.970 69 G HN 1.681 nan 8.290 nan 0.000 0.481 70 S N -0.924 114.888 115.700 0.186 0.000 2.727 70 S HA 0.952 5.444 4.470 0.037 0.000 0.278 70 S C 0.030 174.776 174.600 0.243 0.000 1.186 70 S CA 0.245 58.548 58.200 0.172 0.000 0.836 70 S CB 1.418 64.665 63.200 0.077 0.000 1.186 70 S HN 2.685 nan 8.310 nan 0.000 0.499 71 G N -0.141 108.722 108.800 0.105 0.000 2.384 71 G HA2 0.466 4.448 3.960 0.037 0.000 0.668 71 G HA3 0.466 4.448 3.960 0.037 0.000 0.668 71 G C -0.554 174.238 174.900 -0.180 0.000 1.280 71 G CA 0.277 45.321 45.100 -0.093 0.000 0.992 71 G HN 2.487 nan 8.290 nan 0.000 0.512 72 S N -1.859 113.513 115.700 -0.547 0.000 2.578 72 S HA 0.812 5.305 4.470 0.037 0.000 0.272 72 S C 1.268 175.628 174.600 -0.400 0.000 1.145 72 S CA 0.711 58.724 58.200 -0.311 0.000 0.835 72 S CB 1.214 64.355 63.200 -0.098 0.000 1.104 72 S HN 3.024 nan 8.310 nan 0.000 0.458 73 G N 1.660 110.419 108.800 -0.068 0.000 4.982 73 G HA2 -0.385 3.597 3.960 0.037 0.000 0.351 73 G HA3 -0.385 3.597 3.960 0.037 0.000 0.351 73 G C 0.917 175.838 174.900 0.035 0.000 1.462 73 G CA 1.511 46.616 45.100 0.008 0.000 1.248 73 G HN 1.670 nan 8.290 nan 0.000 0.842 74 T N -0.016 114.453 114.554 -0.141 0.000 2.986 74 T HA 0.359 4.731 4.350 0.037 0.000 0.264 74 T C -0.364 174.235 174.700 -0.169 0.000 0.964 74 T CA 0.764 62.841 62.100 -0.038 0.000 0.895 74 T CB 0.293 69.157 68.868 -0.005 0.000 1.163 74 T HN 0.396 nan 8.240 nan 0.000 0.517 75 D N 0.634 120.731 120.400 -0.504 0.000 2.408 75 D HA 0.554 5.216 4.640 0.037 0.000 0.243 75 D C -1.330 174.525 176.300 -0.742 0.000 1.075 75 D CA -0.298 53.463 54.000 -0.398 0.000 0.832 75 D CB 0.744 41.415 40.800 -0.214 0.000 1.162 75 D HN 0.054 nan 8.370 nan 0.000 0.515 76 F N 0.956 120.986 119.950 0.134 0.000 2.576 76 F HA 0.607 5.156 4.527 0.037 0.000 0.313 76 F C 0.237 176.229 175.800 0.320 0.000 1.078 76 F CA -0.680 57.453 58.000 0.222 0.000 0.921 76 F CB 2.548 41.694 39.000 0.243 0.000 1.232 76 F HN 0.000 nan 8.300 nan 0.000 0.459 77 T N 2.956 117.788 114.554 0.462 0.000 2.933 77 T HA 0.569 4.941 4.350 0.037 0.000 0.305 77 T C -1.766 172.928 174.700 -0.010 0.000 1.092 77 T CA -0.511 61.730 62.100 0.234 0.000 1.008 77 T CB 1.982 70.902 68.868 0.087 0.000 1.102 77 T HN 0.465 nan 8.240 nan 0.000 0.469 78 L N 2.826 123.783 121.223 -0.443 0.000 2.322 78 L HA 0.718 5.081 4.340 0.037 0.000 0.281 78 L C -0.991 175.636 176.870 -0.406 0.000 1.014 78 L CA -0.236 54.151 54.840 -0.756 0.000 0.815 78 L CB 1.010 42.053 42.059 -1.693 0.000 1.247 78 L HN 0.519 nan 8.230 nan 0.000 0.421 79 K N 6.318 126.569 120.400 -0.248 0.000 2.397 79 K HA 0.583 4.926 4.320 0.037 0.000 0.253 79 K C -1.344 175.168 176.600 -0.146 0.000 0.932 79 K CA -0.511 55.673 56.287 -0.172 0.000 0.795 79 K CB 2.252 34.685 32.500 -0.112 0.000 1.159 79 K HN 0.543 nan 8.250 nan 0.000 0.424 80 I N 2.838 123.299 120.570 -0.183 0.000 2.371 80 I HA 0.023 4.215 4.170 0.037 0.000 0.282 80 I C 1.423 177.418 176.117 -0.203 0.000 1.031 80 I CA -0.359 60.787 61.300 -0.257 0.000 1.180 80 I CB 1.471 39.297 38.000 -0.291 0.000 1.336 80 I HN 0.756 nan 8.210 nan 0.000 0.467 81 S N 5.776 121.366 115.700 -0.183 0.000 2.372 81 S HA -0.216 4.276 4.470 0.037 0.000 0.227 81 S C 0.932 175.459 174.600 -0.122 0.000 1.044 81 S CA 0.982 59.105 58.200 -0.129 0.000 1.050 81 S CB -0.246 62.889 63.200 -0.107 0.000 0.901 81 S HN 0.822 nan 8.310 nan 0.000 0.447 82 R N -0.008 120.401 120.500 -0.152 0.000 2.605 82 R HA 0.586 4.949 4.340 0.037 0.000 0.291 82 R C -1.715 174.503 176.300 -0.136 0.000 1.226 82 R CA -0.747 55.282 56.100 -0.118 0.000 0.981 82 R CB 0.889 31.137 30.300 -0.087 0.000 1.215 82 R HN 0.014 nan 8.270 nan 0.000 0.428 83 V N 3.288 123.135 119.914 -0.111 0.000 2.509 83 V HA 0.006 4.148 4.120 0.037 0.000 0.297 83 V C 0.595 176.661 176.094 -0.047 0.000 1.014 83 V CA 0.534 62.784 62.300 -0.083 0.000 1.127 83 V CB 0.237 32.035 31.823 -0.040 0.000 0.925 83 V HN 0.774 nan 8.190 nan 0.000 0.480 84 E N 2.855 123.035 120.200 -0.034 0.000 2.259 84 E HA 0.630 5.003 4.350 0.037 0.000 0.257 84 E C 1.035 177.655 176.600 0.034 0.000 0.998 84 E CA -0.319 56.080 56.400 -0.003 0.000 0.866 84 E CB 1.455 31.154 29.700 -0.002 0.000 1.220 84 E HN 0.607 nan 8.360 nan 0.000 0.415 85 A N 0.778 123.619 122.820 0.035 0.000 2.014 85 A HA -0.154 4.189 4.320 0.037 0.000 0.218 85 A C 1.631 179.255 177.584 0.067 0.000 1.163 85 A CA 1.316 53.380 52.037 0.045 0.000 0.652 85 A CB -0.591 18.427 19.000 0.029 0.000 0.808 85 A HN 0.687 nan 8.150 nan 0.000 0.449 86 E N -0.340 119.906 120.200 0.077 0.000 2.511 86 E HA -0.106 4.267 4.350 0.037 0.000 0.196 86 E C 0.086 176.774 176.600 0.147 0.000 1.066 86 E CA 0.860 57.318 56.400 0.096 0.000 0.871 86 E CB -0.157 29.601 29.700 0.098 0.000 0.863 86 E HN 0.405 nan 8.360 nan 0.000 0.520 87 D N 0.925 121.429 120.400 0.174 0.000 2.354 87 D HA 0.102 4.764 4.640 0.037 0.000 0.209 87 D C 0.489 176.951 176.300 0.270 0.000 1.015 87 D CA 0.168 54.339 54.000 0.285 0.000 0.867 87 D CB 0.175 41.136 40.800 0.268 0.000 0.933 87 D HN 0.206 nan 8.370 nan 0.000 0.520 88 L N 0.549 121.875 121.223 0.173 0.000 2.453 88 L HA 0.424 4.786 4.340 0.037 0.000 0.272 88 L C 1.214 178.148 176.870 0.108 0.000 1.182 88 L CA 0.211 55.146 54.840 0.157 0.000 0.858 88 L CB 0.593 42.716 42.059 0.107 0.000 1.120 88 L HN 0.091 nan 8.230 nan 0.000 0.474 89 G N 2.013 110.879 108.800 0.110 0.000 2.350 89 G HA2 0.216 4.198 3.960 0.037 0.000 0.276 89 G HA3 0.216 4.198 3.960 0.037 0.000 0.276 89 G C -1.705 173.198 174.900 0.006 0.000 1.313 89 G CA -0.830 44.282 45.100 0.021 0.000 0.903 89 G HN 0.324 nan 8.290 nan 0.000 0.490 90 V N 0.707 120.576 119.914 -0.076 0.000 2.394 90 V HA 0.606 4.749 4.120 0.037 0.000 0.282 90 V C -0.747 175.198 176.094 -0.249 0.000 1.031 90 V CA -0.530 61.702 62.300 -0.113 0.000 0.881 90 V CB 0.891 32.631 31.823 -0.137 0.000 0.982 90 V HN 0.574 nan 8.190 nan 0.000 0.451 91 Y N 3.598 123.835 120.300 -0.104 0.000 2.387 91 Y HA 0.672 5.244 4.550 0.036 0.000 0.330 91 Y C -0.485 175.389 175.900 -0.044 0.000 1.133 91 Y CA -0.380 57.767 58.100 0.078 0.000 1.152 91 Y CB 1.681 40.254 38.460 0.189 0.000 1.215 91 Y HN 0.536 nan 8.280 nan 0.000 0.466 92 Y N 0.867 121.474 120.300 0.511 0.000 2.492 92 Y HA 0.495 5.068 4.550 0.038 0.000 0.346 92 Y C -0.267 175.864 175.900 0.386 0.000 0.997 92 Y CA -1.463 56.886 58.100 0.415 0.000 1.025 92 Y CB 1.435 40.082 38.460 0.313 0.000 1.263 92 Y HN 0.747 nan 8.280 nan 0.000 0.454 93 c N 1.304 120.023 118.600 0.199 0.000 2.358 93 c HA 0.875 5.468 4.570 0.037 0.000 0.354 93 c C -0.725 173.406 174.090 0.069 0.000 1.183 93 c CA -1.095 54.983 56.329 -0.418 0.000 2.150 93 c CB 0.505 42.364 42.510 -1.085 0.000 2.361 93 c HN 0.783 nan 8.230 nan 0.000 0.535 94 F N 2.022 121.841 119.950 -0.218 0.000 2.619 94 F HA 0.638 5.187 4.527 0.037 0.000 0.308 94 F C -1.151 174.477 175.800 -0.287 0.000 1.097 94 F CA -0.462 57.406 58.000 -0.220 0.000 0.953 94 F CB 1.872 40.803 39.000 -0.116 0.000 1.287 94 F HN 0.848 nan 8.300 nan 0.000 0.446 95 Q N 3.001 122.035 119.800 -1.276 0.000 2.330 95 Q HA 0.661 5.023 4.340 0.037 0.000 0.269 95 Q C -0.748 174.497 176.000 -1.259 0.000 1.022 95 Q CA -0.674 54.575 55.803 -0.923 0.000 0.796 95 Q CB 1.779 30.197 28.738 -0.534 0.000 1.271 95 Q HN 0.910 nan 8.270 nan 0.000 0.450 96 G N 1.275 109.705 108.800 -0.618 0.000 3.899 96 G HA2 0.203 4.186 3.960 0.037 0.000 0.293 96 G HA3 0.203 4.186 3.960 0.037 0.000 0.293 96 G C 0.120 174.925 174.900 -0.157 0.000 1.054 96 G CA -0.182 44.704 45.100 -0.356 0.000 0.846 96 G HN 0.569 nan 8.290 nan 0.000 0.525 97 S N 0.054 115.650 115.700 -0.175 0.000 2.441 97 S HA 0.156 4.648 4.470 0.037 0.000 0.224 97 S C 0.409 174.786 174.600 -0.372 0.000 1.043 97 S CA 0.294 58.408 58.200 -0.143 0.000 0.948 97 S CB 0.131 63.101 63.200 -0.383 0.000 0.810 97 S HN 0.463 nan 8.310 nan 0.000 0.504 98 H N 0.749 119.797 119.070 -0.036 0.000 2.609 98 H HA 0.428 5.006 4.556 0.037 0.000 0.344 98 H C -0.431 174.849 175.328 -0.080 0.000 1.040 98 H CA -1.034 54.978 56.048 -0.060 0.000 1.216 98 H CB 1.199 30.922 29.762 -0.067 0.000 1.529 98 H HN 0.102 nan 8.280 nan 0.000 0.519 99 V N 2.026 121.977 119.914 0.062 0.000 2.686 99 V HA 0.363 4.506 4.120 0.037 0.000 0.295 99 V C -1.892 174.210 176.094 0.013 0.000 1.055 99 V CA -1.356 60.953 62.300 0.014 0.000 1.050 99 V CB 0.623 32.453 31.823 0.012 0.000 0.984 99 V HN 0.582 nan 8.190 nan 0.000 0.482 100 P HA 0.367 nan 4.420 nan 0.000 0.280 100 P C -0.295 176.974 177.300 -0.051 0.000 1.244 100 P CA -0.505 62.588 63.100 -0.010 0.000 0.784 100 P CB 0.981 32.682 31.700 0.002 0.000 0.913 101 L N 2.761 123.939 121.223 -0.076 0.000 2.485 101 L HA 0.245 4.607 4.340 0.037 0.000 0.275 101 L C 1.099 177.835 176.870 -0.223 0.000 1.207 101 L CA 0.385 55.088 54.840 -0.228 0.000 0.855 101 L CB -0.106 41.871 42.059 -0.137 0.000 1.114 101 L HN 0.560 nan 8.230 nan 0.000 0.485 102 T N -1.223 113.066 114.554 -0.443 0.000 2.903 102 T HA 0.664 5.036 4.350 0.037 0.000 0.299 102 T C -0.688 173.815 174.700 -0.329 0.000 1.093 102 T CA -0.761 61.194 62.100 -0.242 0.000 1.002 102 T CB 1.569 70.379 68.868 -0.096 0.000 1.127 102 T HN 0.159 nan 8.240 nan 0.000 0.488 103 F N 0.215 120.241 119.950 0.126 0.000 2.497 103 F HA 0.733 5.283 4.527 0.038 0.000 0.331 103 F C 1.284 177.163 175.800 0.132 0.000 1.060 103 F CA -0.566 57.545 58.000 0.185 0.000 0.989 103 F CB 1.383 40.467 39.000 0.139 0.000 1.245 103 F HN 0.993 nan 8.300 nan 0.000 0.486 104 G N -0.224 108.812 108.800 0.392 0.000 2.580 104 G HA2 0.430 4.412 3.960 0.037 0.000 0.278 104 G HA3 0.430 4.412 3.960 0.037 0.000 0.278 104 G C 0.514 175.621 174.900 0.344 0.000 1.212 104 G CA -0.205 45.059 45.100 0.272 0.000 0.939 104 G HN 0.874 nan 8.290 nan 0.000 0.513 105 A N -0.961 121.996 122.820 0.228 0.000 2.168 105 A HA 0.504 4.847 4.320 0.037 0.000 0.215 105 A C 1.479 179.158 177.584 0.158 0.000 1.152 105 A CA 1.456 53.613 52.037 0.201 0.000 0.716 105 A CB -0.896 18.176 19.000 0.120 0.000 0.794 105 A HN 2.556 nan 8.150 nan 0.000 0.465 106 G N -2.424 106.412 108.800 0.059 0.000 2.788 106 G HA2 0.124 4.106 3.960 0.037 0.000 0.686 106 G HA3 0.124 4.106 3.960 0.037 0.000 0.686 106 G C -0.524 174.314 174.900 -0.104 0.000 1.147 106 G CA -0.350 44.559 45.100 -0.317 0.000 0.755 106 G HN 0.655 nan 8.290 nan 0.000 0.634 107 T N 2.281 116.800 114.554 -0.057 0.000 2.847 107 T HA 0.482 4.854 4.350 0.037 0.000 0.291 107 T C 0.184 174.942 174.700 0.097 0.000 0.998 107 T CA -0.612 61.523 62.100 0.058 0.000 0.967 107 T CB 1.524 70.468 68.868 0.126 0.000 0.954 107 T HN 0.675 nan 8.240 nan 0.000 0.441 108 K N 3.992 124.434 120.400 0.069 0.000 2.285 108 K HA 0.386 4.729 4.320 0.037 0.000 0.286 108 K C -0.482 176.206 176.600 0.145 0.000 1.072 108 K CA -0.570 55.779 56.287 0.104 0.000 0.913 108 K CB 0.524 33.067 32.500 0.073 0.000 1.067 108 K HN 0.531 nan 8.250 nan 0.000 0.479 109 L N 4.944 126.298 121.223 0.218 0.000 2.283 109 L HA 0.221 4.583 4.340 0.037 0.000 0.287 109 L C -0.623 176.351 176.870 0.174 0.000 1.073 109 L CA 0.082 55.039 54.840 0.196 0.000 0.822 109 L CB 0.450 42.684 42.059 0.292 0.000 1.186 109 L HN 0.751 nan 8.230 nan 0.000 0.436 110 E N 3.884 124.181 120.200 0.160 0.000 2.396 110 E HA 0.514 4.886 4.350 0.037 0.000 0.251 110 E C -1.177 175.521 176.600 0.163 0.000 0.949 110 E CA -0.996 55.512 56.400 0.180 0.000 0.834 110 E CB 1.926 31.782 29.700 0.260 0.000 1.309 110 E HN 0.499 nan 8.360 nan 0.000 0.405 111 L N 1.285 122.606 121.223 0.163 0.000 2.325 111 L HA 0.385 4.748 4.340 0.037 0.000 0.279 111 L C 0.086 177.034 176.870 0.130 0.000 1.054 111 L CA -0.485 54.420 54.840 0.108 0.000 0.804 111 L CB 1.043 43.125 42.059 0.038 0.000 1.200 111 L HN 0.298 nan 8.230 nan 0.000 0.436 112 K N 2.586 123.019 120.400 0.056 0.000 2.118 112 K HA 0.550 4.892 4.320 0.037 0.000 0.264 112 K C -0.554 175.921 176.600 -0.208 0.000 1.000 112 K CA -0.388 55.902 56.287 0.005 0.000 0.929 112 K CB 1.129 33.650 32.500 0.036 0.000 1.021 112 K HN 0.648 nan 8.250 nan 0.000 0.463 113 R N 0.156 120.382 120.500 -0.458 0.000 2.835 113 R HA 0.511 4.873 4.340 0.037 0.000 0.271 113 R C -1.714 174.361 176.300 -0.376 0.000 1.013 113 R CA -1.069 54.772 56.100 -0.432 0.000 0.876 113 R CB 0.411 30.412 30.300 -0.498 0.000 1.348 113 R HN 0.481 nan 8.270 nan 0.000 0.453 114 A N 1.085 123.789 122.820 -0.194 0.000 2.388 114 A HA 0.310 4.653 4.320 0.037 0.000 0.257 114 A C -0.629 177.000 177.584 0.075 0.000 1.095 114 A CA -0.316 51.699 52.037 -0.037 0.000 0.791 114 A CB -0.021 18.976 19.000 -0.004 0.000 1.029 114 A HN 0.603 nan 8.150 nan 0.000 0.489 115 D N 0.553 121.076 120.400 0.205 0.000 2.478 115 D HA 0.404 5.066 4.640 0.037 0.000 0.234 115 D C 0.151 176.612 176.300 0.268 0.000 1.154 115 D CA 1.662 55.863 54.000 0.334 0.000 0.874 115 D CB 0.740 41.681 40.800 0.235 0.000 1.198 115 D HN 0.794 nan 8.370 nan 0.000 0.455 116 A N 0.819 123.848 122.820 0.350 0.000 2.488 116 A HA 0.655 4.997 4.320 0.037 0.000 0.295 116 A C -0.452 177.298 177.584 0.278 0.000 1.045 116 A CA -0.591 51.599 52.037 0.256 0.000 0.703 116 A CB 1.324 20.449 19.000 0.208 0.000 1.271 116 A HN 0.558 nan 8.150 nan 0.000 0.400 117 A N 3.465 126.406 122.820 0.202 0.000 2.366 117 A HA 0.750 5.092 4.320 0.037 0.000 0.249 117 A C -2.269 175.373 177.584 0.097 0.000 1.084 117 A CA -1.214 50.913 52.037 0.151 0.000 0.794 117 A CB -0.272 18.804 19.000 0.126 0.000 1.034 117 A HN 0.598 nan 8.150 nan 0.000 0.491 118 P HA 0.213 nan 4.420 nan 0.000 0.284 118 P C -0.657 176.700 177.300 0.095 0.000 1.253 118 P CA -0.017 63.153 63.100 0.117 0.000 0.800 118 P CB 0.847 32.540 31.700 -0.013 0.000 0.961 119 T N 2.526 117.154 114.554 0.124 0.000 2.747 119 T HA 0.237 4.609 4.350 0.037 0.000 0.301 119 T C 0.312 175.079 174.700 0.112 0.000 0.952 119 T CA -0.235 61.921 62.100 0.094 0.000 0.983 119 T CB -0.003 68.916 68.868 0.084 0.000 0.930 119 T HN 0.102 nan 8.240 nan 0.000 0.494 120 V N 4.015 123.973 119.914 0.074 0.000 2.406 120 V HA 0.442 4.585 4.120 0.037 0.000 0.272 120 V C 0.286 176.415 176.094 0.058 0.000 1.043 120 V CA -0.533 61.806 62.300 0.066 0.000 0.915 120 V CB 1.255 33.081 31.823 0.005 0.000 0.988 120 V HN 0.882 nan 8.190 nan 0.000 0.466 121 S N 5.389 121.159 115.700 0.116 0.000 2.521 121 S HA 0.691 5.183 4.470 0.037 0.000 0.295 121 S C -0.569 173.972 174.600 -0.098 0.000 1.098 121 S CA -0.429 57.779 58.200 0.013 0.000 0.999 121 S CB 1.892 65.217 63.200 0.209 0.000 1.034 121 S HN 0.683 nan 8.310 nan 0.000 0.483 122 I N 2.822 123.169 120.570 -0.372 0.000 2.530 122 I HA 0.629 4.822 4.170 0.037 0.000 0.297 122 I C -1.891 173.850 176.117 -0.625 0.000 1.011 122 I CA -1.135 60.017 61.300 -0.246 0.000 1.107 122 I CB 0.971 38.971 38.000 0.001 0.000 1.285 122 I HN 0.569 nan 8.210 nan 0.000 0.436 123 F N 7.110 127.040 119.950 -0.032 0.000 2.499 123 F HA 0.522 5.071 4.527 0.036 0.000 0.333 123 F C -2.318 173.344 175.800 -0.229 0.000 1.138 123 F CA -2.087 55.831 58.000 -0.137 0.000 0.945 123 F CB 1.313 40.259 39.000 -0.090 0.000 1.181 123 F HN 0.258 nan 8.300 nan 0.000 0.435 124 P HA 0.195 nan 4.420 nan 0.000 0.273 124 P C -2.564 174.621 177.300 -0.191 0.000 1.250 124 P CA -1.158 61.679 63.100 -0.438 0.000 0.793 124 P CB 0.095 31.385 31.700 -0.684 0.000 1.011 125 P HA 0.026 nan 4.420 nan 0.000 0.266 125 P C -0.227 176.979 177.300 -0.157 0.000 1.195 125 P CA 0.197 63.141 63.100 -0.261 0.000 0.768 125 P CB 0.101 31.503 31.700 -0.496 0.000 0.838 126 S N 0.931 116.562 115.700 -0.114 0.000 2.585 126 S HA 0.071 4.564 4.470 0.037 0.000 0.273 126 S C 1.440 176.001 174.600 -0.065 0.000 1.339 126 S CA 0.060 58.217 58.200 -0.071 0.000 1.028 126 S CB 0.346 63.512 63.200 -0.057 0.000 0.906 126 S HN 0.492 nan 8.310 nan 0.000 0.528 127 S N 1.511 117.189 115.700 -0.038 0.000 2.374 127 S HA -0.242 4.250 4.470 0.037 0.000 0.227 127 S C 1.448 176.031 174.600 -0.029 0.000 1.037 127 S CA 1.425 59.611 58.200 -0.024 0.000 1.024 127 S CB -0.863 62.331 63.200 -0.010 0.000 0.861 127 S HN 0.844 nan 8.310 nan 0.000 0.456 128 E N 1.295 121.476 120.200 -0.032 0.000 2.023 128 E HA -0.263 4.109 4.350 0.037 0.000 0.196 128 E C 2.406 178.982 176.600 -0.041 0.000 1.003 128 E CA 1.502 57.883 56.400 -0.031 0.000 0.809 128 E CB -0.290 29.392 29.700 -0.031 0.000 0.755 128 E HN 0.738 nan 8.360 nan 0.000 0.449 129 Q N 0.712 120.477 119.800 -0.058 0.000 2.124 129 Q HA -0.178 4.184 4.340 0.037 0.000 0.202 129 Q C 2.208 178.165 176.000 -0.072 0.000 0.977 129 Q CA 1.005 56.766 55.803 -0.070 0.000 0.850 129 Q CB -0.016 28.665 28.738 -0.095 0.000 0.901 129 Q HN 0.297 nan 8.270 nan 0.000 0.429 130 L N -0.170 121.008 121.223 -0.075 0.000 2.093 130 L HA -0.143 4.220 4.340 0.037 0.000 0.208 130 L C 2.350 179.206 176.870 -0.023 0.000 1.085 130 L CA 1.386 56.192 54.840 -0.057 0.000 0.755 130 L CB -0.407 41.627 42.059 -0.042 0.000 0.904 130 L HN 0.265 nan 8.230 nan 0.000 0.435 131 T N -1.239 113.303 114.554 -0.020 0.000 2.867 131 T HA -0.148 4.224 4.350 0.037 0.000 0.268 131 T C 1.924 176.616 174.700 -0.013 0.000 1.057 131 T CA 1.529 63.623 62.100 -0.010 0.000 1.136 131 T CB -0.134 68.728 68.868 -0.010 0.000 0.874 131 T HN 0.421 nan 8.240 nan 0.000 0.466 132 S N 0.222 115.909 115.700 -0.022 0.000 2.603 132 S HA 0.295 4.787 4.470 0.037 0.000 0.220 132 S C 1.785 176.373 174.600 -0.020 0.000 0.967 132 S CA 0.788 58.975 58.200 -0.021 0.000 0.920 132 S CB -0.516 62.667 63.200 -0.027 0.000 0.773 132 S HN 0.700 nan 8.310 nan 0.000 0.529 133 G N -0.511 108.278 108.800 -0.018 0.000 2.176 133 G HA2 -0.117 3.865 3.960 0.037 0.000 0.253 133 G HA3 -0.117 3.865 3.960 0.037 0.000 0.253 133 G C 0.386 175.273 174.900 -0.021 0.000 0.979 133 G CA -0.083 45.010 45.100 -0.012 0.000 0.641 133 G HN 1.160 nan 8.290 nan 0.000 0.530 134 G N -0.901 107.872 108.800 -0.044 0.000 2.471 134 G HA2 0.860 4.843 3.960 0.037 0.000 0.332 134 G HA3 0.860 4.843 3.960 0.037 0.000 0.332 134 G C -0.351 174.476 174.900 -0.121 0.000 1.176 134 G CA -0.088 44.973 45.100 -0.065 0.000 0.949 134 G HN 1.668 nan 8.290 nan 0.000 0.488 135 A N 0.474 123.198 122.820 -0.159 0.000 2.599 135 A HA 0.678 5.020 4.320 0.037 0.000 0.281 135 A C -0.350 177.058 177.584 -0.293 0.000 1.137 135 A CA -0.408 51.436 52.037 -0.322 0.000 0.767 135 A CB 1.079 19.810 19.000 -0.450 0.000 1.266 135 A HN 0.665 nan 8.150 nan 0.000 0.420 136 S N 0.777 116.314 115.700 -0.271 0.000 2.451 136 S HA 0.625 5.117 4.470 0.037 0.000 0.301 136 S C -0.184 174.290 174.600 -0.210 0.000 1.116 136 S CA -0.446 57.626 58.200 -0.214 0.000 1.093 136 S CB 1.480 64.586 63.200 -0.157 0.000 1.017 136 S HN 0.656 nan 8.310 nan 0.000 0.482 137 V N 4.131 123.938 119.914 -0.178 0.000 2.384 137 V HA 0.482 4.625 4.120 0.037 0.000 0.287 137 V C -0.228 175.919 176.094 0.088 0.000 1.020 137 V CA -0.643 61.650 62.300 -0.011 0.000 0.850 137 V CB 1.423 33.287 31.823 0.069 0.000 0.987 137 V HN 0.650 nan 8.190 nan 0.000 0.436 138 V N 3.551 123.568 119.914 0.171 0.000 2.630 138 V HA 0.548 4.690 4.120 0.037 0.000 0.305 138 V C -0.223 176.008 176.094 0.228 0.000 1.046 138 V CA -0.498 61.864 62.300 0.103 0.000 0.934 138 V CB 1.891 33.588 31.823 -0.210 0.000 1.003 138 V HN 1.005 nan 8.190 nan 0.000 0.451 139 c N 5.554 124.209 118.600 0.092 0.000 2.505 139 c HA 0.680 5.272 4.570 0.037 0.000 0.342 139 c C -0.993 173.083 174.090 -0.024 0.000 1.121 139 c CA -0.701 55.651 56.329 0.039 0.000 1.306 139 c CB -0.359 42.090 42.510 -0.101 0.000 1.897 139 c HN 0.665 nan 8.230 nan 0.000 0.446 140 F N 5.731 125.818 119.950 0.229 0.000 2.408 140 F HA 0.666 5.213 4.527 0.033 0.000 0.344 140 F C 0.050 175.927 175.800 0.128 0.000 1.112 140 F CA -0.819 57.284 58.000 0.172 0.000 1.096 140 F CB 1.330 40.456 39.000 0.211 0.000 1.129 140 F HN 0.279 nan 8.300 nan 0.000 0.486 141 L N 5.032 126.459 121.223 0.340 0.000 2.356 141 L HA 0.380 4.743 4.340 0.037 0.000 0.264 141 L C -0.477 176.641 176.870 0.413 0.000 1.029 141 L CA -0.422 54.591 54.840 0.288 0.000 0.897 141 L CB 0.171 42.339 42.059 0.181 0.000 1.256 141 L HN 0.461 nan 8.230 nan 0.000 0.444 142 N N 2.755 121.631 118.700 0.295 0.000 2.430 142 N HA 0.408 5.171 4.740 0.037 0.000 0.298 142 N C -0.248 175.360 175.510 0.164 0.000 1.130 142 N CA -0.562 52.598 53.050 0.184 0.000 0.894 142 N CB 1.645 40.175 38.487 0.071 0.000 1.209 142 N HN 0.370 nan 8.380 nan 0.000 0.503 143 N N 0.289 118.974 118.700 -0.026 0.000 2.756 143 N HA -0.181 4.582 4.740 0.037 0.000 0.248 143 N C -0.986 174.560 175.510 0.059 0.000 1.062 143 N CA 0.690 53.719 53.050 -0.035 0.000 0.696 143 N CB -1.618 36.870 38.487 0.002 0.000 0.946 143 N HN 0.460 nan 8.380 nan 0.000 0.548 144 F N -1.226 118.776 119.950 0.087 0.000 2.541 144 F HA 0.831 5.371 4.527 0.022 0.000 0.331 144 F C -0.267 175.693 175.800 0.267 0.000 1.057 144 F CA -1.316 56.707 58.000 0.037 0.000 0.975 144 F CB 1.160 39.976 39.000 -0.306 0.000 1.246 144 F HN 0.016 nan 8.300 nan 0.000 0.484 145 Y N 1.888 122.489 120.300 0.502 0.000 2.480 145 Y HA 0.453 5.021 4.550 0.030 0.000 0.329 145 Y C -2.915 173.295 175.900 0.517 0.000 1.127 145 Y CA -2.184 56.212 58.100 0.494 0.000 1.037 145 Y CB 2.359 41.002 38.460 0.305 0.000 1.320 145 Y HN 0.527 nan 8.280 nan 0.000 0.446 146 P HA 0.102 nan 4.420 nan 0.000 0.277 146 P C -0.273 176.966 177.300 -0.101 0.000 1.276 146 P CA -0.096 62.574 63.100 -0.717 0.000 0.788 146 P CB 1.029 32.384 31.700 -0.575 0.000 1.114 147 K N -0.679 119.439 120.400 -0.471 0.000 2.211 147 K HA -0.036 4.307 4.320 0.037 0.000 0.203 147 K C 0.121 176.713 176.600 -0.013 0.000 1.050 147 K CA 0.918 56.961 56.287 -0.407 0.000 0.945 147 K CB -0.504 31.245 32.500 -1.251 0.000 0.732 147 K HN 0.278 nan 8.250 nan 0.000 0.451 148 D N 1.581 121.930 120.400 -0.085 0.000 2.425 148 D HA 0.186 4.848 4.640 0.037 0.000 0.247 148 D C -0.245 176.066 176.300 0.018 0.000 1.147 148 D CA 0.558 54.529 54.000 -0.049 0.000 0.879 148 D CB 1.090 41.835 40.800 -0.093 0.000 1.179 148 D HN 0.254 nan 8.370 nan 0.000 0.456 149 I N 1.579 122.163 120.570 0.023 0.000 3.149 149 I HA 0.242 4.434 4.170 0.037 0.000 0.310 149 I C -1.761 174.385 176.117 0.047 0.000 1.343 149 I CA -0.720 60.569 61.300 -0.018 0.000 0.955 149 I CB 2.336 40.157 38.000 -0.299 0.000 1.309 149 I HN 0.183 nan 8.210 nan 0.000 0.478 150 N N 3.051 121.760 118.700 0.015 0.000 2.369 150 N HA 0.436 5.198 4.740 0.037 0.000 0.287 150 N C -1.804 173.711 175.510 0.009 0.000 1.067 150 N CA -0.269 52.811 53.050 0.051 0.000 0.888 150 N CB 3.078 41.587 38.487 0.036 0.000 1.616 150 N HN 0.309 nan 8.380 nan 0.000 0.482 151 V N 1.625 121.558 119.914 0.032 0.000 2.581 151 V HA 0.616 4.758 4.120 0.037 0.000 0.303 151 V C -0.721 175.362 176.094 -0.019 0.000 1.041 151 V CA -0.425 61.849 62.300 -0.043 0.000 0.907 151 V CB 1.802 33.590 31.823 -0.059 0.000 0.994 151 V HN 0.705 nan 8.190 nan 0.000 0.442 152 K N 5.320 125.658 120.400 -0.103 0.000 2.482 152 K HA 0.484 4.826 4.320 0.037 0.000 0.251 152 K C -1.990 174.549 176.600 -0.101 0.000 0.936 152 K CA -0.573 55.699 56.287 -0.024 0.000 0.791 152 K CB 1.445 33.938 32.500 -0.012 0.000 1.213 152 K HN 0.668 nan 8.250 nan 0.000 0.428 153 W N 3.104 124.404 121.300 -0.000 0.000 2.496 153 W HA 0.481 5.169 4.660 0.046 0.000 0.327 153 W C -0.434 176.060 176.519 -0.041 0.000 1.086 153 W CA -0.451 56.890 57.345 -0.007 0.000 1.222 153 W CB 1.686 31.154 29.460 0.013 0.000 1.304 153 W HN 0.314 nan 8.180 nan 0.000 0.547 154 K N 3.628 124.136 120.400 0.178 0.000 2.541 154 K HA 0.489 4.832 4.320 0.037 0.000 0.250 154 K C -1.158 175.399 176.600 -0.072 0.000 0.950 154 K CA -0.705 55.596 56.287 0.024 0.000 0.805 154 K CB 1.906 34.387 32.500 -0.031 0.000 1.166 154 K HN 0.346 nan 8.250 nan 0.000 0.430 155 I N 3.187 123.638 120.570 -0.198 0.000 2.328 155 I HA 0.103 4.295 4.170 0.037 0.000 0.287 155 I C -0.457 175.391 176.117 -0.449 0.000 1.012 155 I CA -0.321 60.692 61.300 -0.479 0.000 1.195 155 I CB 1.255 38.898 38.000 -0.595 0.000 1.350 155 I HN 0.675 nan 8.210 nan 0.000 0.464 156 D N 5.642 125.801 120.400 -0.403 0.000 2.708 156 D HA -0.197 4.465 4.640 0.037 0.000 0.236 156 D C 1.172 177.368 176.300 -0.173 0.000 1.146 156 D CA 1.625 55.474 54.000 -0.251 0.000 0.662 156 D CB -0.872 39.798 40.800 -0.217 0.000 1.059 156 D HN 1.107 nan 8.370 nan 0.000 0.428 157 G N -1.268 107.440 108.800 -0.153 0.000 2.267 157 G HA2 -0.346 3.636 3.960 0.037 0.000 0.257 157 G HA3 -0.346 3.636 3.960 0.037 0.000 0.257 157 G C 0.520 175.367 174.900 -0.089 0.000 0.998 157 G CA 0.569 45.609 45.100 -0.101 0.000 0.620 157 G HN 0.682 nan 8.290 nan 0.000 0.529 158 S N 0.855 116.484 115.700 -0.119 0.000 2.499 158 S HA 0.447 4.940 4.470 0.037 0.000 0.275 158 S C 0.309 174.871 174.600 -0.063 0.000 1.257 158 S CA -0.213 57.932 58.200 -0.091 0.000 1.050 158 S CB 1.091 64.220 63.200 -0.119 0.000 0.937 158 S HN 0.472 nan 8.310 nan 0.000 0.490 159 E N 2.274 122.458 120.200 -0.025 0.000 2.376 159 E HA 0.172 4.545 4.350 0.037 0.000 0.266 159 E C -0.145 176.466 176.600 0.020 0.000 1.009 159 E CA -0.156 56.251 56.400 0.012 0.000 0.902 159 E CB 0.478 30.188 29.700 0.017 0.000 0.972 159 E HN 0.330 nan 8.360 nan 0.000 0.439 160 R N 2.955 123.493 120.500 0.063 0.000 2.532 160 R HA 0.178 4.540 4.340 0.037 0.000 0.297 160 R C -0.329 176.017 176.300 0.077 0.000 0.984 160 R CA -0.108 56.019 56.100 0.046 0.000 0.884 160 R CB 1.055 31.363 30.300 0.014 0.000 1.182 160 R HN 0.645 nan 8.270 nan 0.000 0.442 161 Q N 1.531 121.357 119.800 0.044 0.000 2.342 161 Q HA 0.279 4.641 4.340 0.037 0.000 0.261 161 Q C -0.312 175.695 176.000 0.012 0.000 0.841 161 Q CA -0.258 55.576 55.803 0.052 0.000 0.969 161 Q CB 0.632 29.408 28.738 0.063 0.000 1.136 161 Q HN 0.507 nan 8.270 nan 0.000 0.528 162 N N 1.040 119.740 118.700 0.000 0.000 2.438 162 N HA 0.050 4.813 4.740 0.037 0.000 0.267 162 N C 0.572 176.058 175.510 -0.040 0.000 1.222 162 N CA 1.386 54.431 53.050 -0.010 0.000 0.930 162 N CB 0.974 39.459 38.487 -0.003 0.000 1.083 162 N HN 0.519 nan 8.380 nan 0.000 0.476 163 G N 1.127 109.900 108.800 -0.045 0.000 2.144 163 G HA2 -0.228 3.754 3.960 0.037 0.000 0.218 163 G HA3 -0.228 3.754 3.960 0.037 0.000 0.218 163 G C -0.200 174.624 174.900 -0.128 0.000 0.988 163 G CA -0.302 44.752 45.100 -0.077 0.000 0.659 163 G HN 0.466 nan 8.290 nan 0.000 0.522 164 V N 1.779 121.631 119.914 -0.103 0.000 2.370 164 V HA 0.633 4.775 4.120 0.037 0.000 0.279 164 V C 0.497 176.569 176.094 -0.036 0.000 1.029 164 V CA -0.479 61.753 62.300 -0.114 0.000 0.870 164 V CB 1.569 33.363 31.823 -0.047 0.000 0.984 164 V HN 0.289 nan 8.190 nan 0.000 0.451 165 L N 5.888 127.082 121.223 -0.049 0.000 2.325 165 L HA 0.582 4.944 4.340 0.037 0.000 0.281 165 L C -0.322 176.503 176.870 -0.074 0.000 1.004 165 L CA -0.449 54.370 54.840 -0.035 0.000 0.823 165 L CB 1.647 43.683 42.059 -0.039 0.000 1.236 165 L HN 0.593 nan 8.230 nan 0.000 0.415 166 N N 1.588 120.207 118.700 -0.136 0.000 2.430 166 N HA 0.518 5.280 4.740 0.037 0.000 0.298 166 N C -0.916 174.240 175.510 -0.590 0.000 1.130 166 N CA -0.403 52.393 53.050 -0.423 0.000 0.894 166 N CB 2.285 40.389 38.487 -0.639 0.000 1.209 166 N HN 0.404 nan 8.380 nan 0.000 0.503 167 S N 0.320 115.569 115.700 -0.751 0.000 2.546 167 S HA 0.600 5.093 4.470 0.037 0.000 0.272 167 S C -1.914 172.439 174.600 -0.412 0.000 1.140 167 S CA -0.760 57.203 58.200 -0.394 0.000 0.920 167 S CB 0.732 63.878 63.200 -0.090 0.000 1.083 167 S HN 0.433 nan 8.310 nan 0.000 0.476 168 W N 3.244 124.623 121.300 0.131 0.000 2.702 168 W HA 0.364 5.045 4.660 0.034 0.000 0.331 168 W C 0.284 176.878 176.519 0.125 0.000 1.049 168 W CA -0.831 56.605 57.345 0.152 0.000 1.230 168 W CB 1.677 31.233 29.460 0.161 0.000 1.408 168 W HN 0.771 nan 8.180 nan 0.000 0.492 169 T N -1.163 113.575 114.554 0.307 0.000 2.874 169 T HA 0.197 4.569 4.350 0.037 0.000 0.281 169 T C 0.021 174.840 174.700 0.199 0.000 0.994 169 T CA -0.579 61.630 62.100 0.182 0.000 1.015 169 T CB 1.744 70.656 68.868 0.073 0.000 1.028 169 T HN 0.148 nan 8.240 nan 0.000 0.523 170 D N 0.422 120.889 120.400 0.112 0.000 2.377 170 D HA 0.119 4.781 4.640 0.037 0.000 0.245 170 D C 0.366 176.621 176.300 -0.076 0.000 1.196 170 D CA -0.279 53.776 54.000 0.091 0.000 0.962 170 D CB 0.620 41.454 40.800 0.056 0.000 1.127 170 D HN 0.704 nan 8.370 nan 0.000 0.471 171 Q N 0.929 120.616 119.800 -0.189 0.000 2.269 171 Q HA -0.068 4.294 4.340 0.037 0.000 0.300 171 Q C -0.617 175.201 176.000 -0.304 0.000 1.070 171 Q CA 0.147 55.608 55.803 -0.569 0.000 0.957 171 Q CB 0.387 28.898 28.738 -0.377 0.000 1.131 171 Q HN 0.275 nan 8.270 nan 0.000 0.377 172 D N 1.299 121.503 120.400 -0.327 0.000 2.472 172 D HA -0.079 4.583 4.640 0.037 0.000 0.237 172 D C 0.833 177.055 176.300 -0.130 0.000 1.141 172 D CA 0.851 54.741 54.000 -0.184 0.000 0.875 172 D CB 0.827 41.525 40.800 -0.171 0.000 1.192 172 D HN 0.622 nan 8.370 nan 0.000 0.450 173 S N 2.879 118.527 115.700 -0.086 0.000 2.461 173 S HA -0.070 4.423 4.470 0.037 0.000 0.228 173 S C 1.385 175.952 174.600 -0.055 0.000 1.005 173 S CA 0.424 58.588 58.200 -0.060 0.000 0.942 173 S CB 0.070 63.245 63.200 -0.041 0.000 0.776 173 S HN 0.355 nan 8.310 nan 0.000 0.514 174 K N 1.798 122.160 120.400 -0.062 0.000 2.172 174 K HA 0.113 4.455 4.320 0.037 0.000 0.203 174 K C 1.273 177.837 176.600 -0.059 0.000 1.040 174 K CA 1.441 57.696 56.287 -0.053 0.000 0.974 174 K CB -0.570 31.901 32.500 -0.047 0.000 0.857 174 K HN 0.655 nan 8.250 nan 0.000 0.464 175 D N -0.668 119.689 120.400 -0.072 0.000 2.398 175 D HA 0.087 4.749 4.640 0.037 0.000 0.210 175 D C -0.229 176.014 176.300 -0.095 0.000 1.094 175 D CA -0.031 53.925 54.000 -0.073 0.000 0.839 175 D CB 0.401 41.165 40.800 -0.059 0.000 0.963 175 D HN -0.111 nan 8.370 nan 0.000 0.506 176 S N -0.749 114.880 115.700 -0.118 0.000 3.476 176 S HA -0.184 4.309 4.470 0.037 0.000 0.309 176 S C 0.587 175.106 174.600 -0.134 0.000 1.222 176 S CA 1.134 59.249 58.200 -0.142 0.000 0.922 176 S CB -2.385 60.740 63.200 -0.125 0.000 1.023 176 S HN 0.865 nan 8.310 nan 0.000 0.591 177 T N -1.522 112.941 114.554 -0.153 0.000 2.923 177 T HA 0.762 5.134 4.350 0.037 0.000 0.281 177 T C -0.280 174.184 174.700 -0.393 0.000 0.995 177 T CA -0.613 61.439 62.100 -0.079 0.000 0.985 177 T CB 1.068 69.907 68.868 -0.049 0.000 1.114 177 T HN 0.177 nan 8.240 nan 0.000 0.548 178 Y N -0.888 119.196 120.300 -0.360 0.000 2.562 178 Y HA 0.678 5.247 4.550 0.032 0.000 0.343 178 Y C 0.570 175.849 175.900 -1.034 0.000 1.025 178 Y CA -0.784 56.985 58.100 -0.552 0.000 1.082 178 Y CB 2.708 40.891 38.460 -0.461 0.000 1.264 178 Y HN 0.810 nan 8.280 nan 0.000 0.478 179 S N 1.803 117.281 115.700 -0.370 0.000 2.697 179 S HA 0.774 5.266 4.470 0.037 0.000 0.289 179 S C -1.450 173.276 174.600 0.211 0.000 1.149 179 S CA -0.939 57.173 58.200 -0.147 0.000 0.850 179 S CB 2.295 65.466 63.200 -0.049 0.000 1.151 179 S HN 0.641 nan 8.310 nan 0.000 0.491 180 M N 1.756 121.535 119.600 0.299 0.000 2.490 180 M HA 0.498 5.000 4.480 0.037 0.000 0.286 180 M C -1.964 174.437 176.300 0.169 0.000 1.185 180 M CA -0.323 55.087 55.300 0.183 0.000 0.912 180 M CB 1.850 34.589 32.600 0.231 0.000 1.744 180 M HN 0.723 nan 8.290 nan 0.000 0.494 181 S N 2.119 117.842 115.700 0.039 0.000 2.500 181 S HA 0.791 5.283 4.470 0.037 0.000 0.301 181 S C -1.040 173.523 174.600 -0.061 0.000 1.092 181 S CA -0.608 57.651 58.200 0.098 0.000 1.030 181 S CB 1.952 65.262 63.200 0.184 0.000 1.031 181 S HN 0.748 nan 8.310 nan 0.000 0.483 182 S N 1.897 117.602 115.700 0.010 0.000 2.561 182 S HA 0.716 5.208 4.470 0.037 0.000 0.303 182 S C -1.041 173.685 174.600 0.209 0.000 1.110 182 S CA -0.385 57.887 58.200 0.120 0.000 1.034 182 S CB 1.151 64.508 63.200 0.260 0.000 1.010 182 S HN 0.829 nan 8.310 nan 0.000 0.482 183 T N 4.979 119.577 114.554 0.073 0.000 2.841 183 T HA 0.468 4.840 4.350 0.037 0.000 0.285 183 T C -1.182 173.380 174.700 -0.229 0.000 0.991 183 T CA -0.434 61.638 62.100 -0.045 0.000 0.966 183 T CB 1.188 70.003 68.868 -0.088 0.000 0.962 183 T HN 0.536 nan 8.240 nan 0.000 0.438 184 L N 3.775 124.704 121.223 -0.490 0.000 2.280 184 L HA 0.623 4.985 4.340 0.037 0.000 0.287 184 L C -0.357 176.307 176.870 -0.344 0.000 1.023 184 L CA 0.155 54.624 54.840 -0.618 0.000 0.819 184 L CB 1.110 42.450 42.059 -1.198 0.000 1.212 184 L HN 0.573 nan 8.230 nan 0.000 0.420 185 T N 6.740 121.160 114.554 -0.223 0.000 2.770 185 T HA 0.663 5.035 4.350 0.037 0.000 0.283 185 T C -0.171 174.472 174.700 -0.094 0.000 0.988 185 T CA -0.278 61.734 62.100 -0.147 0.000 0.957 185 T CB 0.616 69.418 68.868 -0.110 0.000 0.930 185 T HN 0.479 nan 8.240 nan 0.000 0.443 186 L N 1.847 123.032 121.223 -0.063 0.000 2.230 186 L HA 0.715 5.077 4.340 0.037 0.000 0.255 186 L C 0.768 177.640 176.870 0.004 0.000 1.039 186 L CA -1.403 53.442 54.840 0.009 0.000 0.846 186 L CB 1.740 43.864 42.059 0.108 0.000 1.419 186 L HN 0.569 nan 8.230 nan 0.000 0.435 187 T N -3.523 111.055 114.554 0.040 0.000 2.918 187 T HA 0.219 4.592 4.350 0.037 0.000 0.283 187 T C 0.694 175.439 174.700 0.075 0.000 1.001 187 T CA -0.681 61.437 62.100 0.030 0.000 1.041 187 T CB 1.921 70.807 68.868 0.030 0.000 1.028 187 T HN 0.699 nan 8.240 nan 0.000 0.511 188 K N 0.645 121.079 120.400 0.056 0.000 2.063 188 K HA -0.220 4.123 4.320 0.037 0.000 0.208 188 K C 1.506 178.194 176.600 0.146 0.000 1.048 188 K CA 2.050 58.405 56.287 0.113 0.000 0.928 188 K CB -0.456 32.082 32.500 0.064 0.000 0.713 188 K HN 0.693 nan 8.250 nan 0.000 0.442 189 D N 0.402 120.852 120.400 0.082 0.000 2.103 189 D HA -0.217 4.445 4.640 0.037 0.000 0.190 189 D C 1.813 178.149 176.300 0.059 0.000 0.997 189 D CA 1.722 55.755 54.000 0.055 0.000 0.833 189 D CB -0.053 40.766 40.800 0.031 0.000 0.961 189 D HN 0.369 nan 8.370 nan 0.000 0.447 190 E N -1.210 119.038 120.200 0.080 0.000 2.058 190 E HA -0.254 4.118 4.350 0.037 0.000 0.194 190 E C 2.057 178.761 176.600 0.174 0.000 0.997 190 E CA 0.799 57.256 56.400 0.096 0.000 0.801 190 E CB -0.236 29.537 29.700 0.122 0.000 0.746 190 E HN 0.406 nan 8.360 nan 0.000 0.450 191 Y N 1.514 121.874 120.300 0.100 0.000 2.256 191 Y HA -0.182 4.390 4.550 0.036 0.000 0.288 191 Y C 1.542 177.539 175.900 0.163 0.000 1.155 191 Y CA 1.937 60.129 58.100 0.154 0.000 1.203 191 Y CB 0.037 38.516 38.460 0.032 0.000 0.980 191 Y HN 0.085 nan 8.280 nan 0.000 0.530 192 E N -0.580 119.629 120.200 0.016 0.000 2.481 192 E HA -0.017 4.355 4.350 0.037 0.000 0.195 192 E C 1.600 178.128 176.600 -0.121 0.000 1.047 192 E CA -0.036 56.312 56.400 -0.087 0.000 0.867 192 E CB 0.063 29.765 29.700 0.003 0.000 0.858 192 E HN 0.384 nan 8.360 nan 0.000 0.513 193 R N 0.209 120.596 120.500 -0.188 0.000 2.320 193 R HA 0.131 4.494 4.340 0.037 0.000 0.211 193 R C -0.188 175.773 176.300 -0.565 0.000 0.931 193 R CA 0.345 56.232 56.100 -0.356 0.000 1.071 193 R CB 0.190 30.227 30.300 -0.439 0.000 1.025 193 R HN 0.253 nan 8.270 nan 0.000 0.495 194 H N -2.345 116.692 119.070 -0.055 0.000 2.985 194 H HA 0.249 4.828 4.556 0.038 0.000 0.360 194 H C 0.168 175.444 175.328 -0.086 0.000 1.221 194 H CA -0.719 55.267 56.048 -0.103 0.000 1.121 194 H CB 2.082 31.739 29.762 -0.175 0.000 1.854 194 H HN -0.145 nan 8.280 nan 0.000 0.551 195 N N -0.177 118.527 118.700 0.006 0.000 2.672 195 N HA -0.010 4.752 4.740 0.037 0.000 0.229 195 N C -0.268 175.200 175.510 -0.070 0.000 1.043 195 N CA 0.207 53.255 53.050 -0.004 0.000 0.932 195 N CB 0.599 39.076 38.487 -0.017 0.000 1.500 195 N HN 0.462 nan 8.380 nan 0.000 0.445 196 S N 0.179 115.734 115.700 -0.242 0.000 2.438 196 S HA 0.362 4.854 4.470 0.037 0.000 0.293 196 S C -1.207 173.063 174.600 -0.551 0.000 1.141 196 S CA -0.611 57.409 58.200 -0.299 0.000 1.080 196 S CB 0.457 63.538 63.200 -0.199 0.000 0.978 196 S HN 0.153 nan 8.310 nan 0.000 0.479 197 Y N 1.671 121.662 120.300 -0.515 0.000 2.335 197 Y HA 0.537 5.108 4.550 0.035 0.000 0.338 197 Y C 0.542 176.346 175.900 -0.159 0.000 0.977 197 Y CA -0.558 57.351 58.100 -0.318 0.000 1.114 197 Y CB 2.318 40.514 38.460 -0.439 0.000 1.182 197 Y HN 0.692 nan 8.280 nan 0.000 0.463 198 T N 2.960 117.564 114.554 0.084 0.000 2.886 198 T HA 0.474 4.847 4.350 0.037 0.000 0.292 198 T C -1.159 173.424 174.700 -0.194 0.000 1.012 198 T CA -0.719 61.364 62.100 -0.029 0.000 0.982 198 T CB 0.561 69.387 68.868 -0.070 0.000 1.018 198 T HN 0.734 nan 8.240 nan 0.000 0.451 199 c N 2.185 120.540 118.600 -0.408 0.000 2.322 199 c HA 0.757 5.350 4.570 0.037 0.000 0.324 199 c C -0.218 173.643 174.090 -0.381 0.000 1.249 199 c CA -1.045 54.850 56.329 -0.724 0.000 1.453 199 c CB -0.230 41.560 42.510 -1.200 0.000 2.145 199 c HN 0.894 nan 8.230 nan 0.000 0.466 200 E N 1.868 121.889 120.200 -0.298 0.000 2.191 200 E HA 0.648 5.021 4.350 0.037 0.000 0.278 200 E C -0.361 176.144 176.600 -0.158 0.000 0.972 200 E CA -0.337 55.958 56.400 -0.174 0.000 0.804 200 E CB 2.075 31.707 29.700 -0.114 0.000 1.110 200 E HN 0.945 nan 8.360 nan 0.000 0.394 201 A N 2.174 124.924 122.820 -0.117 0.000 2.311 201 A HA 0.433 4.776 4.320 0.037 0.000 0.306 201 A C -0.278 177.269 177.584 -0.062 0.000 1.189 201 A CA -0.748 51.228 52.037 -0.101 0.000 0.791 201 A CB 0.985 19.915 19.000 -0.116 0.000 1.172 201 A HN 0.544 nan 8.150 nan 0.000 0.481 202 T N 0.466 114.993 114.554 -0.045 0.000 2.771 202 T HA 0.626 4.998 4.350 0.037 0.000 0.281 202 T C -0.586 174.120 174.700 0.010 0.000 0.982 202 T CA -0.335 61.754 62.100 -0.017 0.000 0.978 202 T CB 0.654 69.508 68.868 -0.022 0.000 0.930 202 T HN 0.803 nan 8.240 nan 0.000 0.447 203 H N 2.058 121.065 119.070 -0.105 0.000 2.821 203 H HA 0.438 5.016 4.556 0.037 0.000 0.373 203 H C 1.023 176.310 175.328 -0.068 0.000 1.165 203 H CA -1.070 54.903 56.048 -0.126 0.000 1.154 203 H CB 2.164 31.828 29.762 -0.165 0.000 1.765 203 H HN 0.582 nan 8.280 nan 0.000 0.549 204 K N 1.767 121.815 120.400 -0.587 0.000 2.360 204 K HA -0.105 4.237 4.320 0.037 0.000 0.201 204 K C 0.445 176.904 176.600 -0.236 0.000 1.046 204 K CA 1.786 57.851 56.287 -0.371 0.000 0.940 204 K CB -0.461 31.818 32.500 -0.369 0.000 0.748 204 K HN 0.741 nan 8.250 nan 0.000 0.465 205 T N -1.540 112.894 114.554 -0.200 0.000 3.284 205 T HA 0.070 4.442 4.350 0.037 0.000 0.252 205 T C 0.468 175.190 174.700 0.037 0.000 1.144 205 T CA 0.051 62.164 62.100 0.023 0.000 1.021 205 T CB -0.236 68.758 68.868 0.210 0.000 0.984 205 T HN 0.170 nan 8.240 nan 0.000 0.545 206 S N 0.037 115.738 115.700 0.002 0.000 2.604 206 S HA 0.331 4.823 4.470 0.037 0.000 0.296 206 S C 0.696 175.291 174.600 -0.008 0.000 1.097 206 S CA -0.068 58.137 58.200 0.008 0.000 0.883 206 S CB 0.830 64.048 63.200 0.029 0.000 1.081 206 S HN 0.372 nan 8.310 nan 0.000 0.448 207 T N 0.372 114.920 114.554 -0.009 0.000 3.088 207 T HA 0.239 4.612 4.350 0.037 0.000 0.259 207 T C 0.838 175.531 174.700 -0.011 0.000 1.122 207 T CA 0.567 62.658 62.100 -0.014 0.000 1.095 207 T CB -0.003 68.857 68.868 -0.013 0.000 0.930 207 T HN 0.480 nan 8.240 nan 0.000 0.508 208 S N 2.662 118.358 115.700 -0.006 0.000 2.442 208 S HA 0.517 5.009 4.470 0.037 0.000 0.297 208 S C -2.730 171.865 174.600 -0.008 0.000 1.131 208 S CA -1.730 56.465 58.200 -0.007 0.000 1.092 208 S CB 0.583 63.781 63.200 -0.004 0.000 0.998 208 S HN 0.103 nan 8.310 nan 0.000 0.478 209 P HA 0.197 nan 4.420 nan 0.000 0.268 209 P C -0.820 176.464 177.300 -0.026 0.000 1.204 209 P CA -0.031 63.054 63.100 -0.025 0.000 0.768 209 P CB 0.263 31.942 31.700 -0.035 0.000 0.842 210 I N 3.498 124.050 120.570 -0.029 0.000 2.337 210 I HA 0.153 4.346 4.170 0.037 0.000 0.291 210 I C 0.423 176.509 176.117 -0.052 0.000 1.046 210 I CA -0.437 60.846 61.300 -0.029 0.000 1.324 210 I CB 0.644 38.631 38.000 -0.022 0.000 1.409 210 I HN 0.111 nan 8.210 nan 0.000 0.494 211 V N 5.885 125.770 119.914 -0.048 0.000 2.448 211 V HA 0.594 4.736 4.120 0.037 0.000 0.295 211 V C -0.580 175.481 176.094 -0.054 0.000 1.025 211 V CA -0.562 61.698 62.300 -0.066 0.000 0.859 211 V CB 1.611 33.399 31.823 -0.059 0.000 0.988 211 V HN 0.504 nan 8.190 nan 0.000 0.431 212 K N 3.397 123.754 120.400 -0.072 0.000 2.203 212 K HA 0.819 5.161 4.320 0.037 0.000 0.251 212 K C -0.588 176.003 176.600 -0.014 0.000 0.944 212 K CA -0.325 55.937 56.287 -0.041 0.000 0.829 212 K CB 1.871 34.338 32.500 -0.055 0.000 1.125 212 K HN 0.966 nan 8.250 nan 0.000 0.430 213 S N 1.558 117.289 115.700 0.052 0.000 2.587 213 S HA 0.778 5.271 4.470 0.037 0.000 0.269 213 S C -1.928 172.802 174.600 0.216 0.000 1.154 213 S CA -0.825 57.430 58.200 0.091 0.000 0.824 213 S CB 0.618 63.819 63.200 0.001 0.000 1.118 213 S HN 0.456 nan 8.310 nan 0.000 0.462 214 F N 0.899 120.904 119.950 0.092 0.000 2.654 214 F HA 0.699 5.247 4.527 0.034 0.000 0.308 214 F C -1.128 174.756 175.800 0.141 0.000 1.108 214 F CA -0.982 57.074 58.000 0.094 0.000 0.957 214 F CB 0.948 40.001 39.000 0.088 0.000 1.309 214 F HN 0.400 nan 8.300 nan 0.000 0.446 215 N N 2.612 121.439 118.700 0.211 0.000 2.425 215 N HA 0.285 5.048 4.740 0.037 0.000 0.268 215 N C 0.845 176.519 175.510 0.274 0.000 0.991 215 N CA -0.545 52.574 53.050 0.115 0.000 0.931 215 N CB 2.097 40.632 38.487 0.080 0.000 1.130 215 N HN 0.904 nan 8.380 nan 0.000 0.493 216 R N 2.512 123.147 120.500 0.225 0.000 2.094 216 R HA -0.173 4.189 4.340 0.037 0.000 0.239 216 R C 0.778 177.185 176.300 0.179 0.000 1.137 216 R CA 1.699 57.961 56.100 0.270 0.000 0.943 216 R CB -0.035 30.297 30.300 0.053 0.000 0.850 216 R HN 0.579 nan 8.270 nan 0.000 0.433 217 N N 0.799 119.561 118.700 0.103 0.000 2.466 217 N HA -0.033 4.729 4.740 0.037 0.000 0.211 217 N C -0.801 174.756 175.510 0.078 0.000 1.256 217 N CA 0.346 53.441 53.050 0.074 0.000 0.840 217 N CB 0.063 38.575 38.487 0.041 0.000 1.079 217 N HN 0.401 nan 8.380 nan 0.000 0.466 218 E N 0.000 120.265 120.200 0.109 0.000 2.725 218 E HA 0.000 4.372 4.350 0.037 0.000 0.291 218 E CA 0.000 56.455 56.400 0.091 0.000 0.976 218 E CB 0.000 29.761 29.700 0.101 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440