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 3h5h_1_A DATA FIRST_RESID 3 DATA SEQUENCE AFHTHSGIGV PLRRSNVDTD QIIPAVFLKR VTRTGFEDGL FAGWRSDPAF DATA SEQUENCE VLNLSPFDRG SVLVAGPDFG TGSSREHAVW ALMDYGFRVV ISSRFGDIFR DATA SEQUENCE GNAGKAGLLA AEVAQDDVEL LWKLIEQSPG LEITANLQDR IITAATVVLP DATA SEQUENCE FKIDDHSAWR LLEGLD 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.799 177.584 0.358 0.000 1.274 3 A CA 0.000 52.159 52.037 0.203 0.000 0.836 3 A CB 0.000 19.079 19.000 0.132 0.000 0.831 4 F N 3.267 123.343 119.950 0.210 0.000 2.987 4 F HA 0.025 4.550 4.527 -0.003 0.000 0.264 4 F C -0.795 175.248 175.800 0.405 0.000 0.813 4 F CA -0.442 57.688 58.000 0.217 0.000 1.454 4 F CB -0.308 38.764 39.000 0.120 0.000 1.460 4 F HN 0.828 nan 8.300 nan 0.000 0.848 5 H N 2.397 121.719 119.070 0.420 0.000 2.654 5 H HA 0.332 4.885 4.556 -0.004 0.000 0.264 5 H C 0.379 175.964 175.328 0.430 0.000 0.954 5 H CA 0.759 56.966 56.048 0.264 0.000 1.199 5 H CB 0.670 30.509 29.762 0.129 0.000 1.446 5 H HN 0.309 nan 8.280 nan 0.000 0.516 6 T N 0.068 114.995 114.554 0.622 0.000 2.893 6 T HA 0.357 4.704 4.350 -0.004 0.000 0.293 6 T C -1.439 173.399 174.700 0.230 0.000 1.027 6 T CA -0.652 61.710 62.100 0.436 0.000 0.988 6 T CB 2.219 71.220 68.868 0.222 0.000 1.043 6 T HN 0.367 nan 8.240 nan 0.000 0.461 7 H N 0.523 119.628 119.070 0.059 0.000 2.679 7 H HA 0.717 5.271 4.556 -0.004 0.000 0.360 7 H C -1.141 174.171 175.328 -0.027 0.000 1.105 7 H CA -0.319 55.630 56.048 -0.165 0.000 1.196 7 H CB 1.338 30.846 29.762 -0.422 0.000 1.636 7 H HN 0.502 nan 8.280 nan 0.000 0.531 8 S N 2.622 117.888 115.700 -0.724 0.000 2.513 8 S HA 0.801 5.268 4.470 -0.004 0.000 0.299 8 S C -0.597 173.643 174.600 -0.600 0.000 1.087 8 S CA -0.136 57.800 58.200 -0.442 0.000 1.012 8 S CB 1.684 64.753 63.200 -0.218 0.000 1.044 8 S HN 0.995 nan 8.310 nan 0.000 0.485 9 G N 1.096 109.765 108.800 -0.219 0.000 2.601 9 G HA2 0.515 4.472 3.960 -0.004 0.000 0.291 9 G HA3 0.515 4.472 3.960 -0.004 0.000 0.291 9 G C -1.310 173.620 174.900 0.049 0.000 1.456 9 G CA -0.868 44.194 45.100 -0.063 0.000 0.804 9 G HN 0.676 nan 8.290 nan 0.000 0.499 10 I N 1.361 121.971 120.570 0.067 0.000 2.668 10 I HA 0.243 4.410 4.170 -0.004 0.000 0.285 10 I C 1.433 177.675 176.117 0.208 0.000 1.168 10 I CA 0.435 61.805 61.300 0.117 0.000 1.424 10 I CB 0.715 38.774 38.000 0.099 0.000 1.377 10 I HN 0.502 nan 8.210 nan 0.000 0.560 11 G N 5.998 114.934 108.800 0.226 0.000 2.390 11 G HA2 0.451 4.409 3.960 -0.004 0.000 0.270 11 G HA3 0.451 4.409 3.960 -0.004 0.000 0.270 11 G C -0.584 174.500 174.900 0.307 0.000 1.211 11 G CA -0.323 44.926 45.100 0.249 0.000 0.842 11 G HN 0.397 nan 8.290 nan 0.000 0.519 12 V N 5.544 125.602 119.914 0.240 0.000 2.357 12 V HA 0.352 4.470 4.120 -0.004 0.000 0.284 12 V C -1.951 174.067 176.094 -0.127 0.000 1.018 12 V CA -1.578 60.739 62.300 0.029 0.000 0.841 12 V CB 1.989 33.935 31.823 0.205 0.000 0.991 12 V HN 0.684 nan 8.190 nan 0.000 0.437 13 P HA 0.325 nan 4.420 nan 0.000 0.287 13 P C -0.939 176.126 177.300 -0.391 0.000 1.281 13 P CA -0.410 62.563 63.100 -0.213 0.000 0.781 13 P CB 1.775 33.297 31.700 -0.297 0.000 0.903 14 L N 4.939 126.021 121.223 -0.236 0.000 2.454 14 L HA 0.380 4.718 4.340 -0.004 0.000 0.258 14 L C 0.229 176.912 176.870 -0.311 0.000 1.025 14 L CA -0.384 54.273 54.840 -0.306 0.000 0.901 14 L CB 0.816 42.767 42.059 -0.180 0.000 1.210 14 L HN 0.156 nan 8.230 nan 0.000 0.457 15 R N 4.526 124.650 120.500 -0.626 0.000 4.164 15 R HA 0.336 4.673 4.340 -0.004 0.000 0.195 15 R C -0.622 175.477 176.300 -0.335 0.000 1.712 15 R CA -0.157 55.497 56.100 -0.744 0.000 1.457 15 R CB -0.167 29.567 30.300 -0.943 0.000 1.387 15 R HN 0.377 nan 8.270 nan 0.000 0.785 16 R N 0.341 120.772 120.500 -0.116 0.000 2.532 16 R HA 0.317 4.654 4.340 -0.004 0.000 0.297 16 R C -0.618 175.743 176.300 0.100 0.000 0.984 16 R CA -0.575 55.502 56.100 -0.039 0.000 0.884 16 R CB 2.178 32.451 30.300 -0.045 0.000 1.182 16 R HN 0.156 nan 8.270 nan 0.000 0.442 17 S N 1.852 117.597 115.700 0.075 0.000 2.646 17 S HA 0.226 4.694 4.470 -0.004 0.000 0.276 17 S C 0.267 174.915 174.600 0.080 0.000 1.222 17 S CA -0.741 57.513 58.200 0.091 0.000 1.014 17 S CB 0.674 63.911 63.200 0.062 0.000 0.991 17 S HN 0.652 nan 8.310 nan 0.000 0.533 18 N N -0.537 118.195 118.700 0.052 0.000 2.714 18 N HA -0.143 4.595 4.740 -0.004 0.000 0.252 18 N C -0.731 174.780 175.510 0.002 0.000 1.014 18 N CA 0.245 53.303 53.050 0.013 0.000 0.735 18 N CB -1.794 36.703 38.487 0.016 0.000 0.924 18 N HN 0.316 nan 8.380 nan 0.000 0.540 19 V N 1.489 121.393 119.914 -0.016 0.000 2.446 19 V HA 0.016 4.133 4.120 -0.004 0.000 0.276 19 V C 1.073 176.992 176.094 -0.290 0.000 1.030 19 V CA -0.011 62.248 62.300 -0.068 0.000 1.033 19 V CB 0.850 32.644 31.823 -0.048 0.000 0.993 19 V HN 0.342 nan 8.190 nan 0.000 0.477 20 D N 3.249 123.531 120.400 -0.197 0.000 2.385 20 D HA 0.170 4.807 4.640 -0.004 0.000 0.254 20 D C 0.895 177.043 176.300 -0.253 0.000 1.053 20 D CA -0.392 53.479 54.000 -0.216 0.000 0.992 20 D CB 1.920 42.645 40.800 -0.124 0.000 1.145 20 D HN 0.317 nan 8.370 nan 0.000 0.523 21 T N 0.411 114.842 114.554 -0.205 0.000 2.649 21 T HA -0.192 4.156 4.350 -0.004 0.000 0.268 21 T C 1.173 175.756 174.700 -0.195 0.000 1.036 21 T CA 1.672 63.663 62.100 -0.181 0.000 1.157 21 T CB -0.290 68.510 68.868 -0.115 0.000 0.861 21 T HN 0.473 nan 8.240 nan 0.000 0.445 22 D N 0.663 120.960 120.400 -0.171 0.000 2.178 22 D HA -0.067 4.570 4.640 -0.004 0.000 0.201 22 D C 2.337 178.492 176.300 -0.243 0.000 0.980 22 D CA 1.015 54.914 54.000 -0.168 0.000 0.842 22 D CB -0.102 40.621 40.800 -0.128 0.000 0.948 22 D HN 0.542 nan 8.370 nan 0.000 0.472 23 Q N -0.151 119.456 119.800 -0.322 0.000 2.137 23 Q HA 0.004 4.342 4.340 -0.004 0.000 0.198 23 Q C 2.425 178.126 176.000 -0.498 0.000 0.960 23 Q CA 0.531 56.009 55.803 -0.542 0.000 0.847 23 Q CB 0.214 28.547 28.738 -0.675 0.000 0.915 23 Q HN 0.297 nan 8.270 nan 0.000 0.448 24 I N -0.111 120.197 120.570 -0.437 0.000 2.226 24 I HA -0.158 4.009 4.170 -0.004 0.000 0.245 24 I C 0.661 176.463 176.117 -0.525 0.000 1.100 24 I CA 0.788 61.703 61.300 -0.641 0.000 1.374 24 I CB 0.393 38.119 38.000 -0.457 0.000 1.057 24 I HN 0.130 nan 8.210 nan 0.000 0.413 25 I N 0.565 120.940 120.570 -0.324 0.000 2.586 25 I HA 0.339 4.507 4.170 -0.004 0.000 0.281 25 I C -2.775 173.284 176.117 -0.097 0.000 1.145 25 I CA -2.074 59.095 61.300 -0.220 0.000 1.073 25 I CB 1.251 39.127 38.000 -0.206 0.000 1.238 25 I HN -0.230 nan 8.210 nan 0.000 0.461 26 P HA 0.174 nan 4.420 nan 0.000 0.265 26 P C 0.511 177.868 177.300 0.095 0.000 1.193 26 P CA 0.096 63.231 63.100 0.059 0.000 0.765 26 P CB 0.967 32.753 31.700 0.144 0.000 0.823 27 A N 3.899 126.716 122.820 -0.004 0.000 1.986 27 A HA -0.205 4.113 4.320 -0.004 0.000 0.220 27 A C 1.916 179.493 177.584 -0.012 0.000 1.171 27 A CA 2.356 54.375 52.037 -0.030 0.000 0.640 27 A CB -1.820 17.147 19.000 -0.055 0.000 0.811 27 A HN 0.521 nan 8.150 nan 0.000 0.451 28 V N -4.105 115.784 119.914 -0.042 0.000 2.546 28 V HA -0.235 3.882 4.120 -0.004 0.000 0.254 28 V C 2.065 178.064 176.094 -0.158 0.000 1.076 28 V CA 1.966 64.186 62.300 -0.133 0.000 1.087 28 V CB -1.374 30.308 31.823 -0.235 0.000 0.674 28 V HN 0.383 nan 8.190 nan 0.000 0.470 29 F N 0.556 120.515 119.950 0.015 0.000 2.748 29 F HA 0.375 4.900 4.527 -0.004 0.000 0.299 29 F C 1.129 177.007 175.800 0.130 0.000 1.154 29 F CA 0.249 58.297 58.000 0.080 0.000 1.446 29 F CB -0.122 38.953 39.000 0.126 0.000 1.112 29 F HN 0.119 nan 8.300 nan 0.000 0.584 30 L N -0.511 120.823 121.223 0.185 0.000 2.334 30 L HA 0.396 4.734 4.340 -0.004 0.000 0.270 30 L C 0.894 177.816 176.870 0.086 0.000 1.018 30 L CA -0.459 54.453 54.840 0.119 0.000 0.811 30 L CB 1.885 43.851 42.059 -0.155 0.000 1.271 30 L HN -0.196 nan 8.230 nan 0.000 0.443 31 K N -0.464 120.011 120.400 0.126 0.000 2.585 31 K HA 0.297 4.614 4.320 -0.004 0.000 0.210 31 K C 0.827 177.495 176.600 0.113 0.000 1.504 31 K CA -0.042 56.307 56.287 0.103 0.000 1.029 31 K CB 0.823 33.388 32.500 0.109 0.000 1.332 31 K HN 0.625 nan 8.250 nan 0.000 0.569 32 R N -1.508 119.103 120.500 0.185 0.000 2.481 32 R HA -0.136 4.201 4.340 -0.004 0.000 0.307 32 R C 1.018 177.451 176.300 0.222 0.000 0.473 32 R CA 1.267 57.486 56.100 0.199 0.000 1.513 32 R CB -1.605 28.764 30.300 0.114 0.000 1.555 32 R HN 0.197 nan 8.270 nan 0.000 0.362 33 V N 0.001 120.022 119.914 0.180 0.000 3.578 33 V HA 0.240 4.358 4.120 -0.004 0.000 0.290 33 V C 0.858 177.045 176.094 0.155 0.000 1.376 33 V CA 0.747 63.136 62.300 0.149 0.000 1.083 33 V CB 0.592 32.467 31.823 0.087 0.000 0.911 33 V HN 0.324 nan 8.190 nan 0.000 0.433 34 T N 0.522 115.208 114.554 0.221 0.000 2.907 34 T HA 0.535 4.883 4.350 -0.004 0.000 0.298 34 T C 0.651 175.502 174.700 0.251 0.000 1.017 34 T CA 0.062 62.264 62.100 0.169 0.000 1.118 34 T CB 1.321 70.274 68.868 0.141 0.000 0.948 34 T HN 0.748 nan 8.240 nan 0.000 0.531 35 R N 0.129 120.625 120.500 -0.007 0.000 2.526 35 R HA 0.281 4.619 4.340 -0.004 0.000 0.346 35 R C -0.311 175.836 176.300 -0.255 0.000 0.926 35 R CA -0.677 55.351 56.100 -0.121 0.000 1.147 35 R CB 0.243 30.389 30.300 -0.257 0.000 1.629 35 R HN 0.636 nan 8.270 nan 0.000 0.516 36 T N -1.092 113.225 114.554 -0.394 0.000 2.901 36 T HA 0.580 4.928 4.350 -0.004 0.000 0.293 36 T C 0.574 174.946 174.700 -0.547 0.000 1.084 36 T CA -0.356 61.526 62.100 -0.362 0.000 1.008 36 T CB 1.772 70.508 68.868 -0.220 0.000 1.170 36 T HN 0.266 nan 8.240 nan 0.000 0.509 37 G N 0.233 108.855 108.800 -0.296 0.000 2.295 37 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.287 37 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.287 37 G C 0.185 174.945 174.900 -0.233 0.000 1.055 37 G CA -0.021 44.952 45.100 -0.211 0.000 0.922 37 G HN 0.699 nan 8.290 nan 0.000 0.503 38 F N 0.253 120.231 119.950 0.047 0.000 2.797 38 F HA 0.101 4.625 4.527 -0.005 0.000 0.302 38 F C 2.442 178.238 175.800 -0.006 0.000 1.130 38 F CA 0.589 58.606 58.000 0.029 0.000 1.387 38 F CB 0.281 39.349 39.000 0.112 0.000 1.107 38 F HN 0.466 nan 8.300 nan 0.000 0.577 39 E N 0.209 120.516 120.200 0.177 0.000 2.153 39 E HA -0.222 4.125 4.350 -0.004 0.000 0.194 39 E C 0.759 177.470 176.600 0.185 0.000 0.988 39 E CA 1.569 58.104 56.400 0.224 0.000 0.811 39 E CB -0.435 29.368 29.700 0.173 0.000 0.746 39 E HN 0.357 nan 8.360 nan 0.000 0.466 40 D N 1.009 121.446 120.400 0.063 0.000 2.277 40 D HA -0.019 4.618 4.640 -0.004 0.000 0.208 40 D C 1.877 178.047 176.300 -0.216 0.000 0.962 40 D CA 1.323 55.338 54.000 0.025 0.000 0.865 40 D CB -0.190 40.657 40.800 0.078 0.000 0.939 40 D HN 0.442 nan 8.370 nan 0.000 0.510 41 G N 0.305 108.773 108.800 -0.553 0.000 2.838 41 G HA2 0.009 3.967 3.960 -0.004 0.000 0.210 41 G HA3 0.009 3.967 3.960 -0.004 0.000 0.210 41 G C 0.631 175.232 174.900 -0.497 0.000 1.153 41 G CA -0.301 44.089 45.100 -1.184 0.000 0.778 41 G HN 0.144 nan 8.290 nan 0.000 0.539 42 L N 0.956 122.039 121.223 -0.234 0.000 2.534 42 L HA 0.356 4.694 4.340 -0.004 0.000 0.271 42 L C 0.076 176.858 176.870 -0.146 0.000 1.178 42 L CA -0.290 54.398 54.840 -0.252 0.000 0.907 42 L CB -0.728 41.268 42.059 -0.104 0.000 1.164 42 L HN 0.300 nan 8.230 nan 0.000 0.482 43 F N 2.819 122.697 119.950 -0.121 0.000 3.079 43 F HA -0.326 4.200 4.527 -0.003 0.000 0.274 43 F C 1.646 177.342 175.800 -0.173 0.000 0.940 43 F CA 0.861 58.754 58.000 -0.178 0.000 0.932 43 F CB -2.159 36.867 39.000 0.044 0.000 0.891 43 F HN 0.656 nan 8.300 nan 0.000 0.722 44 A N 0.105 122.912 122.820 -0.021 0.000 1.978 44 A HA 0.054 4.371 4.320 -0.004 0.000 0.220 44 A C 2.483 180.103 177.584 0.061 0.000 1.170 44 A CA 1.916 53.991 52.037 0.063 0.000 0.636 44 A CB -0.917 18.186 19.000 0.173 0.000 0.810 44 A HN 0.651 nan 8.150 nan 0.000 0.448 45 G N -1.733 107.045 108.800 -0.036 0.000 2.394 45 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.215 45 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.215 45 G C 1.297 176.202 174.900 0.009 0.000 1.165 45 G CA 0.794 45.868 45.100 -0.043 0.000 0.784 45 G HN 0.558 nan 8.290 nan 0.000 0.535 46 W N 1.112 122.238 121.300 -0.290 0.000 2.467 46 W HA 0.171 4.829 4.660 -0.003 0.000 0.275 46 W C 2.425 178.517 176.519 -0.712 0.000 1.239 46 W CA 0.094 57.038 57.345 -0.667 0.000 1.266 46 W CB -0.371 28.332 29.460 -1.261 0.000 1.112 46 W HN 0.187 nan 8.180 nan 0.000 0.576 47 R N 0.085 120.472 120.500 -0.188 0.000 2.323 47 R HA 0.003 4.341 4.340 -0.004 0.000 0.198 47 R C 1.886 178.262 176.300 0.127 0.000 0.988 47 R CA 0.674 56.827 56.100 0.089 0.000 1.041 47 R CB -0.222 30.200 30.300 0.203 0.000 0.926 47 R HN -0.072 nan 8.270 nan 0.000 0.476 48 S N 0.370 116.119 115.700 0.082 0.000 2.428 48 S HA -0.085 4.382 4.470 -0.004 0.000 0.230 48 S C 0.639 175.297 174.600 0.098 0.000 1.014 48 S CA 0.520 58.775 58.200 0.091 0.000 0.957 48 S CB -0.013 63.232 63.200 0.075 0.000 0.784 48 S HN 0.281 nan 8.310 nan 0.000 0.499 49 D N 1.596 122.060 120.400 0.107 0.000 2.295 49 D HA 0.203 4.840 4.640 -0.004 0.000 0.248 49 D C -2.121 174.272 176.300 0.155 0.000 1.154 49 D CA -2.398 51.671 54.000 0.114 0.000 0.857 49 D CB 1.464 42.325 40.800 0.103 0.000 1.117 49 D HN -0.028 nan 8.370 nan 0.000 0.468 50 P HA 0.049 nan 4.420 nan 0.000 0.234 50 P C 0.312 177.682 177.300 0.118 0.000 1.167 50 P CA 0.490 63.661 63.100 0.119 0.000 0.763 50 P CB 0.317 32.068 31.700 0.084 0.000 0.835 51 A N -1.723 121.164 122.820 0.113 0.000 2.387 51 A HA 0.191 4.508 4.320 -0.004 0.000 0.234 51 A C 0.391 178.031 177.584 0.092 0.000 1.253 51 A CA -0.444 51.641 52.037 0.080 0.000 0.894 51 A CB -0.982 18.043 19.000 0.042 0.000 0.963 51 A HN 0.083 nan 8.150 nan 0.000 0.508 52 F N -0.052 119.895 119.950 -0.005 0.000 2.572 52 F HA 0.161 4.686 4.527 -0.003 0.000 0.370 52 F C 1.468 177.262 175.800 -0.010 0.000 1.103 52 F CA 0.282 58.261 58.000 -0.035 0.000 1.286 52 F CB 1.018 40.029 39.000 0.017 0.000 1.105 52 F HN -0.080 nan 8.300 nan 0.000 0.583 53 V N 7.092 126.482 119.914 -0.873 0.000 2.546 53 V HA -0.248 3.869 4.120 -0.004 0.000 0.254 53 V C 1.742 177.648 176.094 -0.314 0.000 1.076 53 V CA 2.028 63.987 62.300 -0.568 0.000 1.087 53 V CB -0.521 30.850 31.823 -0.754 0.000 0.674 53 V HN 0.774 nan 8.190 nan 0.000 0.470 54 L N 0.468 121.425 121.223 -0.443 0.000 2.478 54 L HA 0.126 4.464 4.340 -0.004 0.000 0.223 54 L C 1.849 178.849 176.870 0.215 0.000 1.140 54 L CA 1.351 56.212 54.840 0.036 0.000 0.842 54 L CB -0.735 41.453 42.059 0.214 0.000 0.953 54 L HN 0.371 nan 8.230 nan 0.000 0.452 55 N N -0.968 117.851 118.700 0.199 0.000 2.412 55 N HA 0.124 4.861 4.740 -0.004 0.000 0.184 55 N C 0.111 175.713 175.510 0.153 0.000 1.101 55 N CA 0.264 53.437 53.050 0.205 0.000 0.881 55 N CB 0.270 38.887 38.487 0.216 0.000 0.969 55 N HN 0.254 nan 8.380 nan 0.000 0.459 56 L N 1.146 122.461 121.223 0.153 0.000 2.307 56 L HA 0.278 4.615 4.340 -0.004 0.000 0.282 56 L C 0.597 177.525 176.870 0.097 0.000 1.051 56 L CA -0.703 54.218 54.840 0.135 0.000 0.804 56 L CB 1.290 43.463 42.059 0.190 0.000 1.197 56 L HN -0.017 nan 8.230 nan 0.000 0.431 57 S N 2.432 118.137 115.700 0.008 0.000 2.548 57 S HA 0.329 4.797 4.470 -0.004 0.000 0.277 57 S C -1.618 172.833 174.600 -0.247 0.000 1.315 57 S CA -0.939 57.217 58.200 -0.074 0.000 1.050 57 S CB 0.995 64.165 63.200 -0.050 0.000 0.918 57 S HN 0.571 nan 8.310 nan 0.000 0.497 58 P HA 0.274 nan 4.420 nan 0.000 0.266 58 P C 0.359 177.559 177.300 -0.167 0.000 1.381 58 P CA -0.215 62.739 63.100 -0.243 0.000 0.940 58 P CB -0.168 31.390 31.700 -0.237 0.000 1.435 59 F N 2.394 122.365 119.950 0.035 0.000 2.333 59 F HA -0.133 4.395 4.527 0.000 0.000 0.300 59 F C 1.916 177.781 175.800 0.108 0.000 1.083 59 F CA 1.191 59.225 58.000 0.057 0.000 1.395 59 F CB -1.175 37.834 39.000 0.015 0.000 1.056 59 F HN 0.061 nan 8.300 nan 0.000 0.529 60 D N 0.080 120.629 120.400 0.249 0.000 2.350 60 D HA -0.166 4.471 4.640 -0.004 0.000 0.216 60 D C 1.476 177.906 176.300 0.217 0.000 0.968 60 D CA 0.797 54.960 54.000 0.272 0.000 0.894 60 D CB -0.531 40.389 40.800 0.200 0.000 0.909 60 D HN 0.290 nan 8.370 nan 0.000 0.520 61 R N 0.030 120.599 120.500 0.116 0.000 2.546 61 R HA 0.316 4.653 4.340 -0.004 0.000 0.320 61 R C 0.825 177.128 176.300 0.003 0.000 1.021 61 R CA -0.091 56.021 56.100 0.020 0.000 1.088 61 R CB 1.195 31.487 30.300 -0.013 0.000 1.278 61 R HN 0.075 nan 8.270 nan 0.000 0.557 62 G N 0.108 108.948 108.800 0.066 0.000 2.503 62 G HA2 0.151 4.108 3.960 -0.004 0.000 0.257 62 G HA3 0.151 4.108 3.960 -0.004 0.000 0.257 62 G C 0.529 175.287 174.900 -0.237 0.000 1.214 62 G CA -0.303 44.828 45.100 0.053 0.000 0.839 62 G HN 0.209 nan 8.290 nan 0.000 0.559 63 S N -1.147 114.523 115.700 -0.050 0.000 2.900 63 S HA 0.328 4.796 4.470 -0.004 0.000 0.253 63 S C -0.199 174.628 174.600 0.379 0.000 1.029 63 S CA -0.289 57.880 58.200 -0.052 0.000 1.096 63 S CB 0.583 63.852 63.200 0.116 0.000 1.067 63 S HN 0.413 nan 8.310 nan 0.000 0.610 64 V N 2.612 122.812 119.914 0.476 0.000 2.482 64 V HA 0.563 4.680 4.120 -0.004 0.000 0.295 64 V C -1.160 175.180 176.094 0.410 0.000 1.026 64 V CA -0.653 61.901 62.300 0.423 0.000 0.856 64 V CB 1.566 33.557 31.823 0.281 0.000 1.001 64 V HN 0.477 nan 8.190 nan 0.000 0.424 65 L N 6.921 128.279 121.223 0.225 0.000 2.287 65 L HA 0.650 4.988 4.340 -0.004 0.000 0.287 65 L C -0.396 176.427 176.870 -0.079 0.000 1.022 65 L CA 0.029 54.844 54.840 -0.043 0.000 0.814 65 L CB 1.688 43.430 42.059 -0.528 0.000 1.217 65 L HN 0.437 nan 8.230 nan 0.000 0.420 66 V N 5.974 125.885 119.914 -0.005 0.000 2.318 66 V HA 0.789 4.906 4.120 -0.004 0.000 0.271 66 V C 0.450 176.644 176.094 0.167 0.000 1.030 66 V CA -0.134 62.177 62.300 0.019 0.000 0.844 66 V CB 0.485 32.347 31.823 0.065 0.000 1.015 66 V HN 0.948 nan 8.190 nan 0.000 0.460 67 A N 3.996 126.819 122.820 0.004 0.000 2.350 67 A HA 0.939 5.256 4.320 -0.004 0.000 0.318 67 A C 0.553 178.282 177.584 0.242 0.000 1.132 67 A CA -0.120 51.994 52.037 0.128 0.000 0.811 67 A CB 1.272 20.192 19.000 -0.133 0.000 1.313 67 A HN 0.894 nan 8.150 nan 0.000 0.454 68 G N -0.024 109.012 108.800 0.395 0.000 2.684 68 G HA2 0.486 4.444 3.960 -0.004 0.000 0.255 68 G HA3 0.486 4.444 3.960 -0.004 0.000 0.255 68 G C -2.454 172.511 174.900 0.108 0.000 1.219 68 G CA -1.046 44.253 45.100 0.332 0.000 0.901 68 G HN 0.555 nan 8.290 nan 0.000 0.548 69 P HA 0.083 nan 4.420 nan 0.000 0.267 69 P C -0.569 176.731 177.300 -0.001 0.000 1.200 69 P CA 0.208 63.292 63.100 -0.026 0.000 0.772 69 P CB 0.477 32.168 31.700 -0.014 0.000 0.855 70 D N -0.775 119.600 120.400 -0.042 0.000 2.716 70 D HA -0.207 4.430 4.640 -0.004 0.000 0.239 70 D C -0.339 175.961 176.300 0.001 0.000 1.125 70 D CA 0.693 54.685 54.000 -0.013 0.000 0.681 70 D CB -1.520 39.278 40.800 -0.003 0.000 1.070 70 D HN 0.362 nan 8.370 nan 0.000 0.432 71 F N 0.788 120.641 119.950 -0.163 0.000 2.429 71 F HA 0.393 4.917 4.527 -0.004 0.000 0.348 71 F C 1.561 177.188 175.800 -0.288 0.000 1.109 71 F CA 1.489 59.383 58.000 -0.177 0.000 1.232 71 F CB 0.955 39.845 39.000 -0.183 0.000 1.157 71 F HN 0.238 nan 8.300 nan 0.000 0.564 72 G N 2.947 111.135 108.800 -1.021 0.000 2.182 72 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.248 72 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.248 72 G C 0.187 174.914 174.900 -0.288 0.000 1.042 72 G CA 0.242 44.800 45.100 -0.903 0.000 0.775 72 G HN 0.942 nan 8.290 nan 0.000 0.501 73 T N -0.747 113.666 114.554 -0.235 0.000 2.824 73 T HA 0.755 5.102 4.350 -0.004 0.000 0.277 73 T C 1.291 175.941 174.700 -0.082 0.000 0.975 73 T CA 1.689 63.732 62.100 -0.094 0.000 0.966 73 T CB 0.880 69.706 68.868 -0.070 0.000 1.054 73 T HN 2.206 nan 8.240 nan 0.000 0.533 74 G N 1.283 110.058 108.800 -0.043 0.000 2.508 74 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.220 74 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.220 74 G C -0.120 174.764 174.900 -0.026 0.000 1.287 74 G CA -0.070 45.006 45.100 -0.040 0.000 0.916 74 G HN 1.549 nan 8.290 nan 0.000 0.574 75 S N 0.247 115.928 115.700 -0.033 0.000 2.473 75 S HA 0.658 5.125 4.470 -0.004 0.000 0.312 75 S C 0.551 175.133 174.600 -0.031 0.000 1.087 75 S CA 0.590 58.774 58.200 -0.027 0.000 1.077 75 S CB 0.973 64.155 63.200 -0.030 0.000 1.065 75 S HN 1.296 nan 8.310 nan 0.000 0.510 76 S N 2.793 118.487 115.700 -0.011 0.000 2.587 76 S HA 0.422 4.890 4.470 -0.004 0.000 0.260 76 S C 0.340 174.911 174.600 -0.048 0.000 1.353 76 S CA -0.419 57.782 58.200 0.001 0.000 0.995 76 S CB 0.213 63.458 63.200 0.075 0.000 0.912 76 S HN 0.728 nan 8.310 nan 0.000 0.568 77 R N 1.013 121.465 120.500 -0.081 0.000 2.686 77 R HA 0.269 4.607 4.340 -0.004 0.000 0.283 77 R C 1.040 177.112 176.300 -0.380 0.000 0.978 77 R CA -0.774 55.240 56.100 -0.143 0.000 0.897 77 R CB 0.879 31.157 30.300 -0.037 0.000 1.192 77 R HN 0.673 nan 8.270 nan 0.000 0.457 78 E N 2.661 122.464 120.200 -0.661 0.000 2.130 78 E HA -0.275 4.072 4.350 -0.004 0.000 0.196 78 E C 0.631 176.324 176.600 -1.512 0.000 0.998 78 E CA 1.728 57.430 56.400 -1.163 0.000 0.806 78 E CB -0.244 28.558 29.700 -1.497 0.000 0.738 78 E HN 0.638 nan 8.360 nan 0.000 0.459 79 H N 1.471 119.892 119.070 -1.082 0.000 2.352 79 H HA -0.006 4.547 4.556 -0.005 0.000 0.299 79 H C 2.261 177.294 175.328 -0.492 0.000 1.097 79 H CA 1.593 57.160 56.048 -0.802 0.000 1.311 79 H CB -0.352 29.056 29.762 -0.591 0.000 1.377 79 H HN 0.377 nan 8.280 nan 0.000 0.504 80 A N 1.059 123.743 122.820 -0.227 0.000 1.917 80 A HA -0.136 4.181 4.320 -0.004 0.000 0.219 80 A C 2.859 180.426 177.584 -0.029 0.000 1.182 80 A CA 1.864 53.839 52.037 -0.104 0.000 0.633 80 A CB -0.907 18.095 19.000 0.003 0.000 0.819 80 A HN 0.226 nan 8.150 nan 0.000 0.448 81 V N -1.826 117.986 119.914 -0.171 0.000 2.453 81 V HA -0.220 3.897 4.120 -0.004 0.000 0.247 81 V C 2.375 178.508 176.094 0.065 0.000 1.048 81 V CA 1.462 63.674 62.300 -0.146 0.000 1.049 81 V CB -0.928 30.671 31.823 -0.374 0.000 0.672 81 V HN 0.769 nan 8.190 nan 0.000 0.457 82 W N 0.435 121.666 121.300 -0.115 0.000 2.358 82 W HA -0.120 4.537 4.660 -0.005 0.000 0.303 82 W C 2.734 179.283 176.519 0.050 0.000 1.208 82 W CA 1.292 58.609 57.345 -0.046 0.000 1.274 82 W CB -1.561 27.820 29.460 -0.132 0.000 1.138 82 W HN 0.293 nan 8.180 nan 0.000 0.515 83 A N 0.397 123.330 122.820 0.189 0.000 1.865 83 A HA -0.198 4.119 4.320 -0.004 0.000 0.217 83 A C 2.196 179.916 177.584 0.226 0.000 1.191 83 A CA 2.028 54.169 52.037 0.173 0.000 0.623 83 A CB -1.152 17.832 19.000 -0.027 0.000 0.826 83 A HN 0.239 nan 8.150 nan 0.000 0.444 84 L N -1.138 120.207 121.223 0.204 0.000 2.042 84 L HA -0.240 4.097 4.340 -0.004 0.000 0.210 84 L C 2.955 180.057 176.870 0.386 0.000 1.076 84 L CA 1.380 56.414 54.840 0.322 0.000 0.749 84 L CB -0.484 41.744 42.059 0.281 0.000 0.893 84 L HN 0.387 nan 8.230 nan 0.000 0.432 85 M N -0.637 119.132 119.600 0.281 0.000 2.086 85 M HA -0.197 4.281 4.480 -0.004 0.000 0.261 85 M C 1.922 178.343 176.300 0.201 0.000 1.067 85 M CA 1.697 57.130 55.300 0.222 0.000 1.116 85 M CB -1.001 31.709 32.600 0.184 0.000 1.348 85 M HN 0.210 nan 8.290 nan 0.000 0.407 86 D N -0.692 119.843 120.400 0.225 0.000 2.178 86 D HA -0.186 4.452 4.640 -0.004 0.000 0.201 86 D C 1.775 178.176 176.300 0.167 0.000 0.980 86 D CA 1.082 55.185 54.000 0.173 0.000 0.842 86 D CB -0.502 40.420 40.800 0.203 0.000 0.948 86 D HN 0.408 nan 8.370 nan 0.000 0.472 87 Y N 0.219 120.610 120.300 0.151 0.000 2.352 87 Y HA 0.016 4.562 4.550 -0.006 0.000 0.292 87 Y C 1.554 177.475 175.900 0.034 0.000 1.136 87 Y CA 1.685 59.865 58.100 0.132 0.000 1.227 87 Y CB 0.312 38.925 38.460 0.254 0.000 0.991 87 Y HN 0.085 nan 8.280 nan 0.000 0.545 88 G N -1.864 107.007 108.800 0.119 0.000 2.183 88 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.168 88 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.168 88 G C -0.223 174.657 174.900 -0.034 0.000 1.008 88 G CA -0.349 44.730 45.100 -0.036 0.000 0.677 88 G HN 0.133 nan 8.290 nan 0.000 0.498 89 F N 1.171 121.249 119.950 0.213 0.000 2.438 89 F HA 0.638 5.162 4.527 -0.006 0.000 0.356 89 F C 1.550 177.364 175.800 0.024 0.000 1.099 89 F CA -0.530 57.560 58.000 0.149 0.000 1.185 89 F CB 1.214 40.335 39.000 0.201 0.000 1.115 89 F HN -0.141 nan 8.300 nan 0.000 0.526 90 R N 1.689 122.213 120.500 0.041 0.000 2.373 90 R HA 0.306 4.643 4.340 -0.004 0.000 0.221 90 R C -0.905 175.338 176.300 -0.096 0.000 0.893 90 R CA 0.243 56.232 56.100 -0.186 0.000 1.049 90 R CB 0.501 30.358 30.300 -0.738 0.000 1.119 90 R HN 0.343 nan 8.270 nan 0.000 0.535 91 V N 1.157 121.085 119.914 0.024 0.000 2.733 91 V HA 0.409 4.527 4.120 -0.004 0.000 0.306 91 V C -0.548 175.603 176.094 0.095 0.000 1.084 91 V CA -0.967 61.370 62.300 0.062 0.000 0.905 91 V CB 2.887 34.757 31.823 0.079 0.000 1.010 91 V HN -0.296 nan 8.190 nan 0.000 0.424 92 V N 5.755 125.702 119.914 0.056 0.000 2.495 92 V HA 0.577 4.695 4.120 -0.004 0.000 0.298 92 V C -0.342 175.830 176.094 0.131 0.000 1.031 92 V CA -0.463 61.852 62.300 0.025 0.000 0.871 92 V CB 1.916 33.755 31.823 0.027 0.000 0.988 92 V HN 0.707 nan 8.190 nan 0.000 0.432 93 I N 3.541 124.120 120.570 0.015 0.000 2.404 93 I HA 0.699 4.867 4.170 -0.004 0.000 0.293 93 I C 0.036 176.041 176.117 -0.187 0.000 0.992 93 I CA 0.151 61.444 61.300 -0.011 0.000 1.149 93 I CB 1.977 39.931 38.000 -0.077 0.000 1.315 93 I HN 0.705 nan 8.210 nan 0.000 0.446 94 S N 2.115 117.614 115.700 -0.335 0.000 2.588 94 S HA 0.308 4.776 4.470 -0.004 0.000 0.269 94 S C 0.458 174.781 174.600 -0.463 0.000 1.157 94 S CA -0.139 57.738 58.200 -0.537 0.000 0.824 94 S CB 1.536 64.184 63.200 -0.920 0.000 1.126 94 S HN 0.668 nan 8.310 nan 0.000 0.464 95 S N 1.403 116.894 115.700 -0.348 0.000 2.528 95 S HA 0.348 4.815 4.470 -0.004 0.000 0.219 95 S C 0.583 175.063 174.600 -0.200 0.000 0.985 95 S CA -0.119 57.948 58.200 -0.221 0.000 0.914 95 S CB -0.168 62.933 63.200 -0.165 0.000 0.776 95 S HN 0.691 nan 8.310 nan 0.000 0.526 96 R N -0.416 119.897 120.500 -0.311 0.000 2.560 96 R HA 0.478 4.815 4.340 -0.004 0.000 0.267 96 R C -2.149 173.992 176.300 -0.265 0.000 1.150 96 R CA -0.566 55.418 56.100 -0.193 0.000 0.997 96 R CB 0.760 31.021 30.300 -0.066 0.000 1.250 96 R HN 0.177 nan 8.270 nan 0.000 0.433 97 F N 1.169 121.174 119.950 0.091 0.000 2.432 97 F HA 0.498 5.022 4.527 -0.005 0.000 0.329 97 F C 1.394 177.251 175.800 0.095 0.000 1.076 97 F CA -0.255 57.817 58.000 0.119 0.000 1.018 97 F CB 1.651 40.782 39.000 0.217 0.000 1.201 97 F HN 0.627 nan 8.300 nan 0.000 0.489 98 G N 1.557 110.515 108.800 0.264 0.000 2.305 98 G HA2 -0.018 3.940 3.960 -0.004 0.000 0.243 98 G HA3 -0.018 3.940 3.960 -0.004 0.000 0.243 98 G C 0.535 175.580 174.900 0.242 0.000 1.288 98 G CA -0.378 44.831 45.100 0.182 0.000 0.901 98 G HN 0.700 nan 8.290 nan 0.000 0.516 99 D N 2.012 122.504 120.400 0.154 0.000 2.092 99 D HA -0.167 4.470 4.640 -0.004 0.000 0.193 99 D C 2.574 178.937 176.300 0.105 0.000 0.994 99 D CA 1.083 55.158 54.000 0.125 0.000 0.828 99 D CB 0.032 40.877 40.800 0.076 0.000 0.963 99 D HN 0.539 nan 8.370 nan 0.000 0.450 100 I N 0.216 120.838 120.570 0.087 0.000 2.208 100 I HA -0.259 3.908 4.170 -0.004 0.000 0.245 100 I C 2.331 178.477 176.117 0.049 0.000 1.097 100 I CA 0.762 62.089 61.300 0.045 0.000 1.363 100 I CB -0.298 37.718 38.000 0.027 0.000 1.051 100 I HN -0.088 nan 8.210 nan 0.000 0.413 101 F N 1.775 121.709 119.950 -0.026 0.000 2.102 101 F HA -0.251 4.273 4.527 -0.004 0.000 0.298 101 F C 2.789 178.553 175.800 -0.060 0.000 1.105 101 F CA 1.797 59.777 58.000 -0.034 0.000 1.239 101 F CB -0.257 38.762 39.000 0.032 0.000 0.991 101 F HN -0.176 nan 8.300 nan 0.000 0.474 102 R N 0.243 120.840 120.500 0.162 0.000 2.083 102 R HA -0.117 4.220 4.340 -0.004 0.000 0.237 102 R C 2.522 178.747 176.300 -0.125 0.000 1.137 102 R CA 1.747 57.827 56.100 -0.035 0.000 0.951 102 R CB -1.228 29.117 30.300 0.074 0.000 0.851 102 R HN 0.467 nan 8.270 nan 0.000 0.434 103 G N 0.952 109.712 108.800 -0.066 0.000 2.545 103 G HA2 -0.339 3.618 3.960 -0.004 0.000 0.217 103 G HA3 -0.339 3.618 3.960 -0.004 0.000 0.217 103 G C 1.166 175.987 174.900 -0.132 0.000 1.218 103 G CA 1.086 46.142 45.100 -0.073 0.000 0.787 103 G HN 0.367 nan 8.290 nan 0.000 0.571 104 N N 1.335 119.919 118.700 -0.193 0.000 2.192 104 N HA -0.135 4.603 4.740 -0.004 0.000 0.188 104 N C 2.426 177.753 175.510 -0.305 0.000 1.013 104 N CA 1.286 54.181 53.050 -0.258 0.000 0.863 104 N CB -0.470 37.813 38.487 -0.340 0.000 0.990 104 N HN 0.367 nan 8.380 nan 0.000 0.430 105 A N 0.747 123.322 122.820 -0.409 0.000 1.845 105 A HA -0.033 4.284 4.320 -0.004 0.000 0.215 105 A C 2.450 179.916 177.584 -0.196 0.000 1.195 105 A CA 2.014 53.817 52.037 -0.389 0.000 0.616 105 A CB -1.296 17.424 19.000 -0.468 0.000 0.832 105 A HN 0.347 nan 8.150 nan 0.000 0.443 106 G N -0.440 108.268 108.800 -0.153 0.000 2.418 106 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.217 106 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.217 106 G C 1.608 176.462 174.900 -0.076 0.000 1.158 106 G CA 1.300 46.346 45.100 -0.090 0.000 0.771 106 G HN 0.538 nan 8.290 nan 0.000 0.545 107 K N 0.541 120.898 120.400 -0.072 0.000 2.280 107 K HA 0.123 4.440 4.320 -0.004 0.000 0.202 107 K C 2.247 178.829 176.600 -0.031 0.000 1.047 107 K CA 1.051 57.308 56.287 -0.051 0.000 0.942 107 K CB -0.055 32.422 32.500 -0.039 0.000 0.739 107 K HN 0.301 nan 8.250 nan 0.000 0.457 108 A N -0.605 122.197 122.820 -0.031 0.000 2.387 108 A HA 0.402 4.720 4.320 -0.004 0.000 0.234 108 A C 1.145 178.748 177.584 0.033 0.000 1.253 108 A CA 0.343 52.402 52.037 0.037 0.000 0.894 108 A CB -0.054 18.989 19.000 0.072 0.000 0.963 108 A HN 0.280 nan 8.150 nan 0.000 0.508 109 G N -1.189 107.612 108.800 0.002 0.000 2.136 109 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.242 109 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.242 109 G C -0.130 174.808 174.900 0.064 0.000 0.989 109 G CA 0.395 45.517 45.100 0.036 0.000 0.682 109 G HN 1.053 nan 8.290 nan 0.000 0.522 110 L N 0.630 121.863 121.223 0.018 0.000 2.313 110 L HA 0.849 5.186 4.340 -0.004 0.000 0.283 110 L C -0.024 176.839 176.870 -0.011 0.000 1.013 110 L CA -1.500 53.352 54.840 0.020 0.000 0.816 110 L CB 1.477 43.530 42.059 -0.010 0.000 1.236 110 L HN 0.244 nan 8.230 nan 0.000 0.419 111 L N 5.866 127.115 121.223 0.044 0.000 2.283 111 L HA 0.663 5.001 4.340 -0.004 0.000 0.287 111 L C -0.114 176.705 176.870 -0.086 0.000 1.073 111 L CA 0.032 54.871 54.840 -0.002 0.000 0.822 111 L CB 0.647 42.765 42.059 0.098 0.000 1.186 111 L HN 0.777 nan 8.230 nan 0.000 0.436 112 A N 5.528 128.230 122.820 -0.196 0.000 2.444 112 A HA 0.772 5.089 4.320 -0.004 0.000 0.332 112 A C 0.108 177.575 177.584 -0.196 0.000 1.430 112 A CA -0.106 51.677 52.037 -0.423 0.000 0.975 112 A CB -0.063 18.368 19.000 -0.949 0.000 1.147 112 A HN 0.999 nan 8.150 nan 0.000 0.524 113 A N 2.607 125.439 122.820 0.020 0.000 2.269 113 A HA 0.535 4.853 4.320 -0.004 0.000 0.302 113 A C 0.189 177.989 177.584 0.360 0.000 1.266 113 A CA -0.438 51.587 52.037 -0.020 0.000 0.894 113 A CB 0.178 18.762 19.000 -0.694 0.000 1.147 113 A HN 0.808 nan 8.150 nan 0.000 0.537 114 E N 2.819 123.279 120.200 0.433 0.000 2.200 114 E HA 0.525 4.872 4.350 -0.004 0.000 0.283 114 E C -1.375 175.336 176.600 0.184 0.000 1.015 114 E CA -0.247 56.325 56.400 0.286 0.000 0.819 114 E CB 1.017 30.896 29.700 0.298 0.000 1.081 114 E HN 0.373 nan 8.360 nan 0.000 0.397 115 V N 2.705 122.648 119.914 0.049 0.000 2.925 115 V HA 0.469 4.586 4.120 -0.004 0.000 0.311 115 V C -0.292 175.778 176.094 -0.041 0.000 1.104 115 V CA -0.798 61.520 62.300 0.030 0.000 0.954 115 V CB 1.843 33.664 31.823 -0.003 0.000 1.022 115 V HN 0.925 nan 8.190 nan 0.000 0.427 116 A N 2.036 124.839 122.820 -0.028 0.000 2.540 116 A HA 0.208 4.525 4.320 -0.004 0.000 0.239 116 A C 1.148 178.670 177.584 -0.104 0.000 1.061 116 A CA 0.296 52.302 52.037 -0.051 0.000 0.758 116 A CB 0.233 19.215 19.000 -0.031 0.000 0.991 116 A HN 0.945 nan 8.150 nan 0.000 0.502 117 Q N 1.379 121.112 119.800 -0.111 0.000 2.077 117 Q HA -0.205 4.133 4.340 -0.004 0.000 0.206 117 Q C 1.199 177.107 176.000 -0.154 0.000 0.989 117 Q CA 2.636 58.345 55.803 -0.156 0.000 0.853 117 Q CB -0.269 28.405 28.738 -0.105 0.000 0.907 117 Q HN 0.867 nan 8.270 nan 0.000 0.418 118 D N 0.070 120.415 120.400 -0.092 0.000 2.149 118 D HA -0.174 4.463 4.640 -0.004 0.000 0.194 118 D C 1.245 177.487 176.300 -0.097 0.000 1.001 118 D CA 1.605 55.562 54.000 -0.071 0.000 0.849 118 D CB -0.263 40.513 40.800 -0.040 0.000 0.939 118 D HN 0.367 nan 8.370 nan 0.000 0.449 119 D N -0.674 119.662 120.400 -0.107 0.000 2.224 119 D HA -0.049 4.589 4.640 -0.004 0.000 0.205 119 D C 2.210 178.389 176.300 -0.202 0.000 0.965 119 D CA 0.100 54.034 54.000 -0.110 0.000 0.852 119 D CB 0.047 40.806 40.800 -0.068 0.000 0.947 119 D HN 0.071 nan 8.370 nan 0.000 0.494 120 V N 1.778 121.500 119.914 -0.319 0.000 2.307 120 V HA -0.194 3.924 4.120 -0.004 0.000 0.245 120 V C 2.251 177.900 176.094 -0.740 0.000 1.045 120 V CA 1.536 63.470 62.300 -0.610 0.000 1.024 120 V CB -0.405 30.956 31.823 -0.769 0.000 0.651 120 V HN 0.258 nan 8.190 nan 0.000 0.449 121 E N 0.148 120.064 120.200 -0.473 0.000 2.153 121 E HA -0.255 4.093 4.350 -0.004 0.000 0.194 121 E C 2.182 178.770 176.600 -0.021 0.000 0.988 121 E CA 1.228 57.547 56.400 -0.135 0.000 0.811 121 E CB -0.388 29.325 29.700 0.021 0.000 0.746 121 E HN 0.446 nan 8.360 nan 0.000 0.466 122 L N 1.341 122.516 121.223 -0.080 0.000 2.017 122 L HA -0.136 4.201 4.340 -0.004 0.000 0.208 122 L C 2.254 179.121 176.870 -0.006 0.000 1.073 122 L CA 1.500 56.326 54.840 -0.025 0.000 0.745 122 L CB -0.553 41.485 42.059 -0.035 0.000 0.894 122 L HN 0.066 nan 8.230 nan 0.000 0.432 123 L N -2.203 118.977 121.223 -0.072 0.000 2.056 123 L HA -0.225 4.112 4.340 -0.004 0.000 0.207 123 L C 2.493 179.418 176.870 0.092 0.000 1.078 123 L CA 0.990 55.815 54.840 -0.025 0.000 0.749 123 L CB -0.741 41.260 42.059 -0.097 0.000 0.901 123 L HN 0.402 nan 8.230 nan 0.000 0.433 124 W N 0.861 122.146 121.300 -0.026 0.000 2.335 124 W HA -0.194 4.464 4.660 -0.003 0.000 0.311 124 W C 2.613 179.118 176.519 -0.023 0.000 1.213 124 W CA 0.907 58.225 57.345 -0.044 0.000 1.274 124 W CB -0.744 28.679 29.460 -0.061 0.000 1.148 124 W HN 0.115 nan 8.180 nan 0.000 0.498 125 K N 0.030 120.567 120.400 0.229 0.000 2.026 125 K HA -0.153 4.165 4.320 -0.004 0.000 0.208 125 K C 2.067 178.732 176.600 0.107 0.000 1.048 125 K CA 1.312 57.680 56.287 0.134 0.000 0.929 125 K CB -0.885 31.674 32.500 0.097 0.000 0.713 125 K HN 0.204 nan 8.250 nan 0.000 0.439 126 L N 0.776 122.058 121.223 0.099 0.000 2.013 126 L HA -0.227 4.110 4.340 -0.004 0.000 0.212 126 L C 2.434 179.370 176.870 0.110 0.000 1.073 126 L CA 1.370 56.262 54.840 0.087 0.000 0.753 126 L CB -0.504 41.599 42.059 0.072 0.000 0.890 126 L HN 0.184 nan 8.230 nan 0.000 0.432 127 I N -0.641 120.016 120.570 0.145 0.000 2.353 127 I HA -0.215 3.952 4.170 -0.004 0.000 0.248 127 I C 2.289 178.539 176.117 0.222 0.000 1.119 127 I CA 1.124 62.542 61.300 0.197 0.000 1.417 127 I CB -0.230 37.897 38.000 0.212 0.000 1.078 127 I HN 0.267 nan 8.210 nan 0.000 0.421 128 E N 0.356 120.647 120.200 0.151 0.000 2.158 128 E HA -0.160 4.187 4.350 -0.004 0.000 0.191 128 E C 2.133 178.794 176.600 0.102 0.000 0.982 128 E CA 0.637 57.109 56.400 0.120 0.000 0.823 128 E CB 0.090 29.814 29.700 0.039 0.000 0.766 128 E HN 0.433 nan 8.360 nan 0.000 0.468 129 Q N -0.205 119.645 119.800 0.084 0.000 2.311 129 Q HA 0.057 4.395 4.340 -0.004 0.000 0.203 129 Q C 0.467 176.501 176.000 0.056 0.000 0.954 129 Q CA 0.699 56.538 55.803 0.059 0.000 0.885 129 Q CB 0.722 29.489 28.738 0.049 0.000 0.963 129 Q HN -0.003 nan 8.270 nan 0.000 0.471 130 S N 1.138 116.883 115.700 0.075 0.000 2.407 130 S HA 0.283 4.751 4.470 -0.004 0.000 0.166 130 S C -2.598 172.037 174.600 0.058 0.000 1.445 130 S CA -0.882 57.349 58.200 0.051 0.000 1.260 130 S CB 1.217 64.443 63.200 0.044 0.000 1.401 130 S HN 0.028 nan 8.310 nan 0.000 0.379 131 P HA 0.166 nan 4.420 nan 0.000 0.261 131 P C 1.130 178.336 177.300 -0.157 0.000 1.165 131 P CA 1.501 64.550 63.100 -0.084 0.000 0.759 131 P CB 0.198 31.725 31.700 -0.290 0.000 0.772 132 G N 1.664 110.377 108.800 -0.145 0.000 2.238 132 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.217 132 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.217 132 G C -0.071 174.827 174.900 -0.004 0.000 0.996 132 G CA -0.243 44.801 45.100 -0.094 0.000 0.632 132 G HN 0.626 nan 8.290 nan 0.000 0.503 133 L N 2.422 123.668 121.223 0.037 0.000 2.559 133 L HA 0.370 4.707 4.340 -0.004 0.000 0.282 133 L C 0.516 177.428 176.870 0.070 0.000 1.232 133 L CA 0.518 55.392 54.840 0.056 0.000 0.885 133 L CB 0.299 42.405 42.059 0.080 0.000 1.131 133 L HN 0.349 nan 8.230 nan 0.000 0.498 134 E N 5.228 125.456 120.200 0.046 0.000 2.197 134 E HA 0.324 4.671 4.350 -0.004 0.000 0.281 134 E C -0.859 175.773 176.600 0.053 0.000 0.995 134 E CA -0.785 55.641 56.400 0.043 0.000 0.808 134 E CB 1.613 31.316 29.700 0.005 0.000 1.093 134 E HN 0.381 nan 8.360 nan 0.000 0.394 135 I N 2.106 122.720 120.570 0.072 0.000 2.353 135 I HA 0.132 4.300 4.170 -0.004 0.000 0.293 135 I C 0.304 176.465 176.117 0.073 0.000 0.992 135 I CA -0.044 61.303 61.300 0.078 0.000 1.268 135 I CB 1.668 39.726 38.000 0.096 0.000 1.387 135 I HN 0.307 nan 8.210 nan 0.000 0.478 136 T N 5.381 119.982 114.554 0.077 0.000 2.824 136 T HA 0.766 5.114 4.350 -0.004 0.000 0.280 136 T C -0.388 174.403 174.700 0.151 0.000 0.995 136 T CA -0.628 61.526 62.100 0.091 0.000 1.009 136 T CB 1.412 70.323 68.868 0.073 0.000 0.955 136 T HN 0.645 nan 8.240 nan 0.000 0.452 137 A N 3.514 126.458 122.820 0.207 0.000 2.285 137 A HA 0.614 4.932 4.320 -0.004 0.000 0.310 137 A C -0.206 177.608 177.584 0.384 0.000 1.266 137 A CA -0.772 51.428 52.037 0.272 0.000 0.832 137 A CB 0.369 19.479 19.000 0.184 0.000 1.163 137 A HN 0.631 nan 8.150 nan 0.000 0.499 138 N N 3.015 121.956 118.700 0.402 0.000 2.457 138 N HA 0.201 4.939 4.740 -0.004 0.000 0.250 138 N C 0.294 176.003 175.510 0.333 0.000 0.982 138 N CA -0.568 52.683 53.050 0.334 0.000 0.941 138 N CB 1.318 39.935 38.487 0.218 0.000 1.120 138 N HN 0.478 nan 8.380 nan 0.000 0.505 139 L N 4.168 125.558 121.223 0.277 0.000 2.240 139 L HA 0.065 4.402 4.340 -0.004 0.000 0.211 139 L C 2.212 179.096 176.870 0.024 0.000 1.106 139 L CA 1.590 56.520 54.840 0.150 0.000 0.793 139 L CB -0.584 41.420 42.059 -0.091 0.000 0.927 139 L HN 0.726 nan 8.230 nan 0.000 0.446 140 Q N -0.789 119.045 119.800 0.057 0.000 2.046 140 Q HA -0.192 4.145 4.340 -0.004 0.000 0.200 140 Q C 0.951 176.949 176.000 -0.003 0.000 0.975 140 Q CA 2.036 57.856 55.803 0.028 0.000 0.836 140 Q CB 0.105 28.912 28.738 0.115 0.000 0.896 140 Q HN 0.432 nan 8.270 nan 0.000 0.428 141 D N -0.317 120.088 120.400 0.010 0.000 2.350 141 D HA 0.041 4.678 4.640 -0.004 0.000 0.213 141 D C -0.258 175.962 176.300 -0.133 0.000 1.031 141 D CA 0.136 54.115 54.000 -0.034 0.000 0.861 141 D CB 0.407 41.210 40.800 0.005 0.000 0.926 141 D HN 0.135 nan 8.370 nan 0.000 0.520 142 R N 0.407 120.773 120.500 -0.224 0.000 3.336 142 R HA -0.169 4.168 4.340 -0.004 0.000 0.260 142 R C -0.046 175.888 176.300 -0.610 0.000 1.032 142 R CA 0.368 56.033 56.100 -0.726 0.000 0.693 142 R CB -2.961 26.928 30.300 -0.684 0.000 1.134 142 R HN 0.445 nan 8.270 nan 0.000 0.433 143 I N -3.108 117.415 120.570 -0.078 0.000 2.785 143 I HA 0.642 4.809 4.170 -0.004 0.000 0.302 143 I C 0.091 176.446 176.117 0.396 0.000 1.069 143 I CA -1.393 59.990 61.300 0.139 0.000 1.045 143 I CB 2.114 40.161 38.000 0.078 0.000 1.236 143 I HN -0.248 nan 8.210 nan 0.000 0.429 144 I N 2.949 123.724 120.570 0.343 0.000 2.377 144 I HA 0.442 4.609 4.170 -0.004 0.000 0.293 144 I C -0.104 176.099 176.117 0.144 0.000 0.987 144 I CA -0.173 61.271 61.300 0.239 0.000 1.185 144 I CB 1.568 39.677 38.000 0.182 0.000 1.341 144 I HN 0.710 nan 8.210 nan 0.000 0.455 145 T N 5.284 119.908 114.554 0.118 0.000 2.841 145 T HA 0.809 5.157 4.350 -0.004 0.000 0.283 145 T C -0.439 174.301 174.700 0.067 0.000 1.000 145 T CA -0.626 61.523 62.100 0.082 0.000 0.977 145 T CB 2.053 70.966 68.868 0.075 0.000 0.979 145 T HN 0.721 nan 8.240 nan 0.000 0.446 146 A N 2.003 124.856 122.820 0.054 0.000 2.429 146 A HA 0.866 5.183 4.320 -0.004 0.000 0.289 146 A C 0.438 178.046 177.584 0.041 0.000 1.043 146 A CA -0.042 52.025 52.037 0.049 0.000 0.722 146 A CB 0.691 19.722 19.000 0.052 0.000 1.243 146 A HN 1.775 nan 8.150 nan 0.000 0.415 147 A N 1.606 124.447 122.820 0.036 0.000 5.395 147 A HA -0.238 4.080 4.320 -0.004 0.000 0.324 147 A C 1.556 179.157 177.584 0.028 0.000 1.813 147 A CA 2.751 54.806 52.037 0.030 0.000 0.714 147 A CB -2.041 16.977 19.000 0.030 0.000 1.374 147 A HN 2.350 nan 8.150 nan 0.000 0.390 148 T N -2.461 112.109 114.554 0.026 0.000 3.145 148 T HA 0.520 4.868 4.350 -0.004 0.000 0.255 148 T C 0.154 174.870 174.700 0.026 0.000 1.039 148 T CA 0.545 62.659 62.100 0.024 0.000 0.928 148 T CB -0.269 68.611 68.868 0.020 0.000 1.029 148 T HN 1.145 nan 8.240 nan 0.000 0.554 149 V N 2.169 122.100 119.914 0.029 0.000 2.498 149 V HA 0.461 4.579 4.120 -0.004 0.000 0.279 149 V C -0.124 175.991 176.094 0.036 0.000 1.048 149 V CA -0.596 61.721 62.300 0.028 0.000 0.967 149 V CB 1.443 33.281 31.823 0.026 0.000 0.988 149 V HN 0.332 nan 8.190 nan 0.000 0.473 150 V N 6.992 126.926 119.914 0.035 0.000 2.487 150 V HA 0.557 4.675 4.120 -0.004 0.000 0.298 150 V C -0.405 175.716 176.094 0.045 0.000 1.028 150 V CA -0.508 61.820 62.300 0.045 0.000 0.860 150 V CB 1.630 33.477 31.823 0.040 0.000 0.991 150 V HN 0.647 nan 8.190 nan 0.000 0.427 151 L N 6.815 128.078 121.223 0.066 0.000 2.381 151 L HA 0.646 4.984 4.340 -0.004 0.000 0.268 151 L C -2.549 174.378 176.870 0.094 0.000 0.997 151 L CA -1.859 53.021 54.840 0.066 0.000 0.818 151 L CB 2.814 44.910 42.059 0.063 0.000 1.310 151 L HN 0.397 nan 8.230 nan 0.000 0.416 152 P HA 0.295 nan 4.420 nan 0.000 0.278 152 P C -1.297 176.078 177.300 0.124 0.000 1.238 152 P CA -0.196 62.920 63.100 0.027 0.000 0.794 152 P CB 0.933 32.624 31.700 -0.014 0.000 0.955 153 F N -0.384 119.587 119.950 0.035 0.000 2.603 153 F HA 0.694 5.219 4.527 -0.004 0.000 0.317 153 F C -0.901 174.929 175.800 0.051 0.000 1.066 153 F CA -1.362 56.666 58.000 0.047 0.000 0.941 153 F CB 1.694 40.733 39.000 0.066 0.000 1.291 153 F HN 0.051 nan 8.300 nan 0.000 0.472 154 K N 3.063 123.663 120.400 0.332 0.000 2.164 154 K HA 0.757 5.074 4.320 -0.004 0.000 0.258 154 K C -1.489 175.327 176.600 0.359 0.000 0.951 154 K CA -0.816 55.592 56.287 0.202 0.000 0.844 154 K CB 2.756 35.338 32.500 0.138 0.000 1.099 154 K HN 0.890 nan 8.250 nan 0.000 0.435 155 I N 1.616 122.323 120.570 0.230 0.000 2.775 155 I HA 0.082 4.249 4.170 -0.004 0.000 0.295 155 I C -1.147 175.046 176.117 0.126 0.000 1.287 155 I CA -0.732 60.700 61.300 0.220 0.000 1.029 155 I CB 2.043 40.227 38.000 0.306 0.000 1.282 155 I HN 0.757 nan 8.210 nan 0.000 0.426 156 D N 5.695 126.165 120.400 0.116 0.000 2.372 156 D HA -0.019 4.618 4.640 -0.004 0.000 0.243 156 D C -0.011 176.356 176.300 0.112 0.000 1.121 156 D CA -0.072 53.995 54.000 0.112 0.000 0.898 156 D CB 1.462 42.337 40.800 0.126 0.000 1.202 156 D HN 0.481 nan 8.370 nan 0.000 0.428 157 D N 1.576 122.028 120.400 0.086 0.000 2.218 157 D HA -0.164 4.473 4.640 -0.004 0.000 0.204 157 D C 1.598 177.914 176.300 0.027 0.000 0.976 157 D CA 1.231 55.241 54.000 0.016 0.000 0.853 157 D CB -0.201 40.556 40.800 -0.071 0.000 0.939 157 D HN 0.592 nan 8.370 nan 0.000 0.481 158 H N 0.197 119.325 119.070 0.097 0.000 2.357 158 H HA 0.006 4.559 4.556 -0.004 0.000 0.301 158 H C 2.363 177.831 175.328 0.234 0.000 1.082 158 H CA 1.449 57.616 56.048 0.198 0.000 1.342 158 H CB -0.106 29.738 29.762 0.137 0.000 1.389 158 H HN -0.041 nan 8.280 nan 0.000 0.511 159 S N 0.120 115.956 115.700 0.227 0.000 2.356 159 S HA -0.197 4.270 4.470 -0.004 0.000 0.223 159 S C 2.476 177.105 174.600 0.049 0.000 1.032 159 S CA 0.899 59.160 58.200 0.102 0.000 1.005 159 S CB -0.471 62.760 63.200 0.052 0.000 0.867 159 S HN 0.587 nan 8.310 nan 0.000 0.449 160 A N 0.665 123.522 122.820 0.062 0.000 1.908 160 A HA -0.191 4.126 4.320 -0.004 0.000 0.218 160 A C 1.869 179.451 177.584 -0.004 0.000 1.181 160 A CA 1.755 53.790 52.037 -0.003 0.000 0.627 160 A CB -1.159 17.845 19.000 0.006 0.000 0.818 160 A HN 0.763 nan 8.150 nan 0.000 0.445 161 W N 0.838 122.071 121.300 -0.111 0.000 2.363 161 W HA -0.144 4.514 4.660 -0.004 0.000 0.296 161 W C 2.173 178.643 176.519 -0.081 0.000 1.212 161 W CA 1.710 58.989 57.345 -0.111 0.000 1.260 161 W CB -0.180 29.209 29.460 -0.118 0.000 1.131 161 W HN 0.240 nan 8.180 nan 0.000 0.530 162 R N 0.049 120.338 120.500 -0.352 0.000 2.092 162 R HA -0.111 4.226 4.340 -0.004 0.000 0.231 162 R C 2.256 178.346 176.300 -0.351 0.000 1.119 162 R CA 1.763 57.535 56.100 -0.547 0.000 0.970 162 R CB -0.818 29.304 30.300 -0.297 0.000 0.864 162 R HN 0.324 nan 8.270 nan 0.000 0.440 163 L N 0.487 121.563 121.223 -0.245 0.000 2.027 163 L HA -0.154 4.183 4.340 -0.004 0.000 0.206 163 L C 2.399 179.117 176.870 -0.253 0.000 1.074 163 L CA 1.155 55.855 54.840 -0.234 0.000 0.745 163 L CB -0.463 41.397 42.059 -0.332 0.000 0.898 163 L HN 0.159 nan 8.230 nan 0.000 0.433 164 L N -0.484 120.561 121.223 -0.295 0.000 2.083 164 L HA -0.177 4.160 4.340 -0.004 0.000 0.209 164 L C 2.380 179.158 176.870 -0.153 0.000 1.083 164 L CA 0.922 55.603 54.840 -0.266 0.000 0.752 164 L CB -0.398 41.479 42.059 -0.303 0.000 0.899 164 L HN 0.251 nan 8.230 nan 0.000 0.433 165 E N 0.227 120.287 120.200 -0.234 0.000 2.502 165 E HA 0.013 4.360 4.350 -0.004 0.000 0.194 165 E C 1.373 177.889 176.600 -0.140 0.000 1.062 165 E CA 0.669 56.946 56.400 -0.204 0.000 0.867 165 E CB -0.064 29.395 29.700 -0.401 0.000 0.888 165 E HN 0.444 nan 8.360 nan 0.000 0.510 166 G N 1.900 110.636 108.800 -0.106 0.000 2.305 166 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.287 166 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.287 166 G C 0.438 175.293 174.900 -0.075 0.000 1.036 166 G CA 0.410 45.488 45.100 -0.037 0.000 0.887 166 G HN 0.322 nan 8.290 nan 0.000 0.505 167 L N 1.231 122.364 121.223 -0.150 0.000 2.955 167 L HA 0.208 4.546 4.340 -0.004 0.000 0.238 167 L C 1.488 178.302 176.870 -0.094 0.000 1.359 167 L CA -0.301 54.452 54.840 -0.146 0.000 1.214 167 L CB -0.647 41.261 42.059 -0.252 0.000 1.600 167 L HN 0.545 nan 8.230 nan 0.000 0.442 168 D N 0.000 120.370 120.400 -0.051 0.000 6.856 168 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 168 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 168 D CB 0.000 40.801 40.800 0.002 0.000 0.688 168 D HN 0.000 nan 8.370 nan 0.000 0.683