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 2hjp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKNQALRAA LDSGRLFTAM AAHNPLVAKL AEQAGFGGIW GSGFELSASY DATA SEQUENCE AVPDANILSM STHLEMMRAI ASTVSIPLIA DIDTGFGNAV NVHYVVPQYE DATA SEQUENCE AAGASAIVME DKTFPKDTXX XXXXXQELVR IEEFQGKIAA ATAARADRDF DATA SEQUENCE VVIARVEALI AGLGQQEAVR RGQAYEEAGA DAILIHSRQK TPDEILAFVK DATA SEQUENCE SWPGKVPLVL VPTAYPQLTE ADIAALSKVG IVIYGNHAIR AAVGAVREVF DATA SEQUENCE ARIRRDGGIR EVDAALPSVK EIIELQGDER MRAVEARYLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 T N -1.049 113.525 114.554 0.033 0.000 2.788 2 T HA 0.365 4.715 4.350 0.001 0.000 0.287 2 T C 0.846 175.574 174.700 0.046 0.000 1.007 2 T CA -0.389 61.734 62.100 0.039 0.000 1.005 2 T CB 1.216 70.108 68.868 0.039 0.000 1.012 2 T HN 0.754 nan 8.240 nan 0.000 0.530 3 K N 0.698 121.132 120.400 0.056 0.000 2.097 3 K HA -0.111 4.210 4.320 0.001 0.000 0.206 3 K C 2.229 178.859 176.600 0.049 0.000 1.049 3 K CA 1.452 57.777 56.287 0.063 0.000 0.933 3 K CB -0.244 32.303 32.500 0.078 0.000 0.717 3 K HN 0.473 nan 8.250 nan 0.000 0.442 4 N N 1.249 119.983 118.700 0.056 0.000 2.166 4 N HA -0.154 4.587 4.740 0.001 0.000 0.186 4 N C 1.721 177.239 175.510 0.014 0.000 1.019 4 N CA 1.213 54.290 53.050 0.046 0.000 0.856 4 N CB -0.140 38.403 38.487 0.095 0.000 0.993 4 N HN 0.319 nan 8.380 nan 0.000 0.426 5 Q N 0.421 120.235 119.800 0.023 0.000 2.046 5 Q HA 0.030 4.371 4.340 0.001 0.000 0.200 5 Q C 2.157 178.157 176.000 0.000 0.000 0.975 5 Q CA 1.453 57.263 55.803 0.012 0.000 0.836 5 Q CB -0.210 28.540 28.738 0.021 0.000 0.896 5 Q HN 0.390 nan 8.270 nan 0.000 0.428 6 A N 1.076 123.905 122.820 0.014 0.000 1.917 6 A HA -0.222 4.098 4.320 0.001 0.000 0.219 6 A C 2.065 179.627 177.584 -0.037 0.000 1.182 6 A CA 1.542 53.591 52.037 0.021 0.000 0.633 6 A CB -0.694 18.344 19.000 0.063 0.000 0.819 6 A HN 0.361 nan 8.150 nan 0.000 0.448 7 L N -0.871 120.291 121.223 -0.101 0.000 2.056 7 L HA -0.029 4.311 4.340 0.001 0.000 0.207 7 L C 2.349 179.074 176.870 -0.242 0.000 1.078 7 L CA 2.284 56.948 54.840 -0.293 0.000 0.749 7 L CB -0.614 41.266 42.059 -0.298 0.000 0.901 7 L HN 0.320 nan 8.230 nan 0.000 0.433 8 R N 0.151 120.573 120.500 -0.131 0.000 2.096 8 R HA -0.050 4.290 4.340 0.001 0.000 0.235 8 R C 2.181 178.441 176.300 -0.066 0.000 1.127 8 R CA 1.603 57.649 56.100 -0.089 0.000 0.968 8 R CB -0.934 29.341 30.300 -0.042 0.000 0.861 8 R HN 0.525 nan 8.270 nan 0.000 0.440 9 A N 0.005 122.798 122.820 -0.046 0.000 1.877 9 A HA -0.064 4.256 4.320 0.001 0.000 0.216 9 A C 2.349 179.923 177.584 -0.017 0.000 1.186 9 A CA 1.831 53.858 52.037 -0.017 0.000 0.620 9 A CB -1.072 17.930 19.000 0.005 0.000 0.822 9 A HN 0.440 nan 8.150 nan 0.000 0.443 10 A N -0.307 122.489 122.820 -0.039 0.000 1.877 10 A HA -0.065 4.255 4.320 0.001 0.000 0.216 10 A C 2.193 179.755 177.584 -0.037 0.000 1.186 10 A CA 1.557 53.590 52.037 -0.007 0.000 0.620 10 A CB -0.630 18.356 19.000 -0.023 0.000 0.822 10 A HN 0.474 nan 8.150 nan 0.000 0.443 11 L N -0.495 120.663 121.223 -0.108 0.000 2.046 11 L HA -0.175 4.166 4.340 0.001 0.000 0.208 11 L C 1.794 178.651 176.870 -0.022 0.000 1.077 11 L CA 1.447 56.244 54.840 -0.072 0.000 0.747 11 L CB -0.538 41.461 42.059 -0.100 0.000 0.896 11 L HN 0.337 nan 8.230 nan 0.000 0.432 12 D N -0.996 119.393 120.400 -0.019 0.000 2.277 12 D HA -0.105 4.535 4.640 0.001 0.000 0.208 12 D C 2.320 178.626 176.300 0.011 0.000 0.962 12 D CA 1.338 55.338 54.000 0.001 0.000 0.865 12 D CB 0.017 40.818 40.800 0.000 0.000 0.939 12 D HN 0.308 nan 8.370 nan 0.000 0.510 13 S N -0.456 115.252 115.700 0.013 0.000 2.481 13 S HA 0.093 4.564 4.470 0.001 0.000 0.231 13 S C 1.912 176.529 174.600 0.030 0.000 0.996 13 S CA 1.213 59.427 58.200 0.024 0.000 0.942 13 S CB 0.012 63.231 63.200 0.032 0.000 0.768 13 S HN 0.316 nan 8.310 nan 0.000 0.520 14 G N 1.201 110.020 108.800 0.032 0.000 2.253 14 G HA2 -0.277 3.683 3.960 0.001 0.000 0.251 14 G HA3 -0.277 3.683 3.960 0.001 0.000 0.251 14 G C 0.260 175.187 174.900 0.046 0.000 0.998 14 G CA 0.075 45.197 45.100 0.037 0.000 0.621 14 G HN 0.634 nan 8.290 nan 0.000 0.524 15 R N -0.213 120.321 120.500 0.055 0.000 2.694 15 R HA 0.479 4.820 4.340 0.001 0.000 0.268 15 R C 0.187 176.541 176.300 0.090 0.000 1.061 15 R CA -0.507 55.634 56.100 0.068 0.000 1.133 15 R CB 0.613 30.962 30.300 0.082 0.000 1.020 15 R HN 0.263 nan 8.270 nan 0.000 0.475 16 L N 3.144 124.418 121.223 0.084 0.000 2.281 16 L HA 0.269 4.610 4.340 0.001 0.000 0.285 16 L C -1.043 175.914 176.870 0.146 0.000 1.074 16 L CA 0.029 54.926 54.840 0.096 0.000 0.817 16 L CB 0.399 42.492 42.059 0.057 0.000 1.168 16 L HN 0.409 nan 8.230 nan 0.000 0.434 17 F N 4.416 124.367 119.950 0.002 0.000 2.408 17 F HA 0.577 5.104 4.527 0.001 0.000 0.344 17 F C 0.255 176.067 175.800 0.020 0.000 1.112 17 F CA -0.274 57.736 58.000 0.016 0.000 1.096 17 F CB 1.173 40.174 39.000 0.002 0.000 1.129 17 F HN 0.686 nan 8.300 nan 0.000 0.486 18 T N 3.308 117.618 114.554 -0.406 0.000 2.824 18 T HA 0.847 5.197 4.350 0.001 0.000 0.280 18 T C -0.680 173.846 174.700 -0.289 0.000 0.995 18 T CA -0.685 61.313 62.100 -0.170 0.000 1.009 18 T CB 1.482 70.458 68.868 0.180 0.000 0.955 18 T HN 0.898 nan 8.240 nan 0.000 0.452 19 A N 3.527 126.279 122.820 -0.114 0.000 2.374 19 A HA 0.766 5.086 4.320 0.001 0.000 0.305 19 A C -0.647 176.892 177.584 -0.075 0.000 1.053 19 A CA -0.992 51.019 52.037 -0.044 0.000 0.726 19 A CB 1.677 20.740 19.000 0.104 0.000 1.229 19 A HN 0.925 nan 8.150 nan 0.000 0.431 20 M N 2.699 122.206 119.600 -0.155 0.000 2.364 20 M HA 0.726 5.207 4.480 0.001 0.000 0.334 20 M C 0.211 176.548 176.300 0.063 0.000 1.107 20 M CA -0.648 54.502 55.300 -0.251 0.000 0.988 20 M CB 1.307 33.371 32.600 -0.894 0.000 1.673 20 M HN 1.160 nan 8.290 nan 0.000 0.441 21 A N 3.516 126.466 122.820 0.216 0.000 2.520 21 A HA 0.634 4.954 4.320 0.001 0.000 0.235 21 A C -0.327 177.327 177.584 0.117 0.000 1.065 21 A CA 0.245 52.450 52.037 0.281 0.000 0.764 21 A CB -0.507 18.709 19.000 0.360 0.000 1.002 21 A HN 1.424 nan 8.150 nan 0.000 0.502 22 A N 1.207 124.068 122.820 0.069 0.000 2.488 22 A HA 0.626 4.946 4.320 0.001 0.000 0.298 22 A C 0.081 177.667 177.584 0.004 0.000 1.044 22 A CA -0.274 51.755 52.037 -0.014 0.000 0.693 22 A CB 0.713 19.684 19.000 -0.048 0.000 1.272 22 A HN 1.224 nan 8.150 nan 0.000 0.402 23 H N 0.554 119.624 119.070 0.002 0.000 2.586 23 H HA 0.215 4.772 4.556 0.000 0.000 0.273 23 H C -0.127 175.199 175.328 -0.003 0.000 0.997 23 H CA 0.621 56.668 56.048 -0.002 0.000 1.177 23 H CB 0.188 29.947 29.762 -0.005 0.000 1.471 23 H HN 0.700 nan 8.280 nan 0.000 0.538 24 N N -0.772 117.815 118.700 -0.188 0.000 2.927 24 N HA 0.206 4.946 4.740 0.001 0.000 0.248 24 N C -2.779 172.667 175.510 -0.107 0.000 1.443 24 N CA -1.798 51.188 53.050 -0.105 0.000 0.870 24 N CB 1.459 39.896 38.487 -0.082 0.000 1.444 24 N HN -0.355 nan 8.380 nan 0.000 0.519 25 P HA -0.062 nan 4.420 nan 0.000 0.218 25 P C 1.389 178.661 177.300 -0.047 0.000 1.149 25 P CA 0.515 63.589 63.100 -0.043 0.000 0.817 25 P CB 0.215 31.900 31.700 -0.026 0.000 0.785 26 L N -0.488 120.700 121.223 -0.059 0.000 1.994 26 L HA -0.129 4.211 4.340 0.001 0.000 0.208 26 L C 2.144 178.974 176.870 -0.066 0.000 1.071 26 L CA 1.918 56.728 54.840 -0.050 0.000 0.745 26 L CB -1.218 40.815 42.059 -0.044 0.000 0.892 26 L HN -0.192 nan 8.230 nan 0.000 0.431 27 V N 0.214 120.050 119.914 -0.130 0.000 2.407 27 V HA -0.297 3.823 4.120 0.001 0.000 0.248 27 V C 2.811 178.861 176.094 -0.072 0.000 1.055 27 V CA 1.604 63.819 62.300 -0.142 0.000 1.049 27 V CB -1.333 30.287 31.823 -0.338 0.000 0.662 27 V HN 0.632 nan 8.190 nan 0.000 0.455 28 A N -0.222 122.558 122.820 -0.065 0.000 1.902 28 A HA -0.278 4.042 4.320 0.001 0.000 0.217 28 A C 2.334 179.928 177.584 0.016 0.000 1.181 28 A CA 2.202 54.231 52.037 -0.013 0.000 0.623 28 A CB -0.494 18.501 19.000 -0.008 0.000 0.818 28 A HN 0.538 nan 8.150 nan 0.000 0.443 29 K N -0.313 120.090 120.400 0.004 0.000 2.097 29 K HA -0.082 4.239 4.320 0.001 0.000 0.206 29 K C 1.817 178.436 176.600 0.031 0.000 1.049 29 K CA 1.402 57.700 56.287 0.018 0.000 0.933 29 K CB -0.312 32.192 32.500 0.008 0.000 0.717 29 K HN 0.484 nan 8.250 nan 0.000 0.442 30 L N 0.268 121.506 121.223 0.024 0.000 2.093 30 L HA -0.122 4.218 4.340 0.001 0.000 0.208 30 L C 2.601 179.526 176.870 0.092 0.000 1.085 30 L CA 1.093 55.959 54.840 0.042 0.000 0.755 30 L CB -0.512 41.565 42.059 0.029 0.000 0.904 30 L HN 0.267 nan 8.230 nan 0.000 0.435 31 A N -0.047 122.838 122.820 0.109 0.000 1.902 31 A HA -0.274 4.046 4.320 0.001 0.000 0.217 31 A C 2.274 180.010 177.584 0.253 0.000 1.181 31 A CA 1.948 54.126 52.037 0.235 0.000 0.623 31 A CB -0.533 18.533 19.000 0.110 0.000 0.818 31 A HN 0.486 nan 8.150 nan 0.000 0.443 32 E N -0.322 119.960 120.200 0.137 0.000 2.058 32 E HA -0.269 4.081 4.350 0.001 0.000 0.194 32 E C 2.159 178.799 176.600 0.066 0.000 0.997 32 E CA 1.514 57.974 56.400 0.101 0.000 0.801 32 E CB -0.198 29.544 29.700 0.070 0.000 0.746 32 E HN 0.756 nan 8.360 nan 0.000 0.450 33 Q N -0.409 119.424 119.800 0.054 0.000 2.170 33 Q HA -0.104 4.236 4.340 0.001 0.000 0.203 33 Q C 2.080 178.083 176.000 0.004 0.000 0.976 33 Q CA 1.114 56.932 55.803 0.025 0.000 0.858 33 Q CB -0.056 28.695 28.738 0.023 0.000 0.907 33 Q HN 0.342 nan 8.270 nan 0.000 0.433 34 A N -0.018 122.818 122.820 0.026 0.000 2.119 34 A HA 0.135 4.456 4.320 0.001 0.000 0.217 34 A C 1.557 179.023 177.584 -0.198 0.000 1.153 34 A CA 1.162 53.170 52.037 -0.048 0.000 0.692 34 A CB -0.250 18.776 19.000 0.043 0.000 0.799 34 A HN 0.493 nan 8.150 nan 0.000 0.458 35 G N -2.687 106.028 108.800 -0.142 0.000 2.148 35 G HA2 -0.176 3.785 3.960 0.001 0.000 0.203 35 G HA3 -0.176 3.785 3.960 0.001 0.000 0.203 35 G C -0.030 174.710 174.900 -0.266 0.000 0.993 35 G CA -0.153 44.828 45.100 -0.197 0.000 0.661 35 G HN 0.256 nan 8.290 nan 0.000 0.518 36 F N 0.678 120.590 119.950 -0.063 0.000 2.444 36 F HA 0.485 5.013 4.527 0.000 0.000 0.331 36 F C 1.953 177.644 175.800 -0.180 0.000 1.167 36 F CA 1.161 59.096 58.000 -0.107 0.000 1.262 36 F CB 0.867 39.831 39.000 -0.059 0.000 1.196 36 F HN -0.004 nan 8.300 nan 0.000 0.583 37 G N 0.698 109.377 108.800 -0.201 0.000 2.408 37 G HA2 0.323 4.284 3.960 0.001 0.000 0.217 37 G HA3 0.323 4.284 3.960 0.001 0.000 0.217 37 G C 0.498 175.180 174.900 -0.363 0.000 1.150 37 G CA 0.769 45.543 45.100 -0.543 0.000 0.776 37 G HN 0.971 nan 8.290 nan 0.000 0.542 38 G N -1.264 107.365 108.800 -0.285 0.000 2.682 38 G HA2 0.495 4.455 3.960 0.001 0.000 0.290 38 G HA3 0.495 4.455 3.960 0.001 0.000 0.290 38 G C -1.517 173.469 174.900 0.143 0.000 1.425 38 G CA -0.738 44.456 45.100 0.156 0.000 0.807 38 G HN -0.011 nan 8.290 nan 0.000 0.482 39 I N 0.609 121.294 120.570 0.191 0.000 2.392 39 I HA 0.344 4.514 4.170 0.001 0.000 0.295 39 I C -0.535 175.745 176.117 0.271 0.000 0.985 39 I CA -0.852 60.549 61.300 0.168 0.000 1.221 39 I CB 1.716 39.786 38.000 0.117 0.000 1.366 39 I HN 0.658 nan 8.210 nan 0.000 0.467 40 W N 6.391 127.711 121.300 0.034 0.000 2.291 40 W HA 0.518 5.178 4.660 0.000 0.000 0.312 40 W C -0.171 176.395 176.519 0.079 0.000 1.061 40 W CA -0.999 56.375 57.345 0.048 0.000 1.296 40 W CB 1.681 31.152 29.460 0.019 0.000 1.223 40 W HN 0.692 nan 8.180 nan 0.000 0.421 41 G N 3.748 112.403 108.800 -0.241 0.000 3.343 41 G HA2 0.044 4.004 3.960 0.001 0.000 0.264 41 G HA3 0.044 4.004 3.960 0.001 0.000 0.264 41 G C 0.147 174.689 174.900 -0.596 0.000 0.884 41 G CA -0.312 44.611 45.100 -0.295 0.000 1.916 41 G HN 0.478 nan 8.290 nan 0.000 0.618 42 S N 0.627 115.769 115.700 -0.931 0.000 2.596 42 S HA 0.199 4.669 4.470 0.001 0.000 0.298 42 S C 1.871 176.327 174.600 -0.241 0.000 1.255 42 S CA 0.270 57.948 58.200 -0.871 0.000 1.083 42 S CB 0.629 63.600 63.200 -0.381 0.000 0.837 42 S HN 0.510 nan 8.310 nan 0.000 0.499 43 G N 4.383 113.063 108.800 -0.200 0.000 2.448 43 G HA2 -0.110 3.850 3.960 0.001 0.000 0.218 43 G HA3 -0.110 3.850 3.960 0.001 0.000 0.218 43 G C 0.970 175.893 174.900 0.038 0.000 1.135 43 G CA 0.422 45.480 45.100 -0.070 0.000 0.784 43 G HN 0.771 nan 8.290 nan 0.000 0.543 44 F N 1.483 121.426 119.950 -0.011 0.000 2.113 44 F HA 0.043 4.570 4.527 0.000 0.000 0.297 44 F C 2.615 178.429 175.800 0.024 0.000 1.103 44 F CA 1.754 59.771 58.000 0.028 0.000 1.248 44 F CB -0.029 39.011 39.000 0.066 0.000 0.999 44 F HN 0.154 nan 8.300 nan 0.000 0.475 45 E N 0.103 120.357 120.200 0.090 0.000 2.051 45 E HA -0.233 4.117 4.350 0.001 0.000 0.192 45 E C 2.148 178.728 176.600 -0.034 0.000 0.991 45 E CA 1.477 57.881 56.400 0.006 0.000 0.799 45 E CB -0.543 29.247 29.700 0.149 0.000 0.748 45 E HN 0.382 nan 8.360 nan 0.000 0.449 46 L N 1.289 122.542 121.223 0.051 0.000 2.056 46 L HA -0.150 4.190 4.340 0.001 0.000 0.207 46 L C 2.487 179.436 176.870 0.133 0.000 1.078 46 L CA 2.058 56.980 54.840 0.136 0.000 0.749 46 L CB -0.605 41.568 42.059 0.189 0.000 0.901 46 L HN 0.052 nan 8.230 nan 0.000 0.433 47 S N -0.582 115.128 115.700 0.016 0.000 2.382 47 S HA -0.122 4.348 4.470 0.001 0.000 0.228 47 S C 2.135 176.687 174.600 -0.079 0.000 1.027 47 S CA 0.825 59.022 58.200 -0.004 0.000 0.991 47 S CB -1.019 62.144 63.200 -0.061 0.000 0.823 47 S HN 0.479 nan 8.310 nan 0.000 0.469 48 A N 2.451 125.102 122.820 -0.280 0.000 1.933 48 A HA -0.046 4.274 4.320 0.001 0.000 0.218 48 A C 2.527 179.992 177.584 -0.198 0.000 1.175 48 A CA 2.069 53.906 52.037 -0.335 0.000 0.628 48 A CB -1.323 17.340 19.000 -0.562 0.000 0.814 48 A HN 0.876 nan 8.150 nan 0.000 0.444 49 S N -2.039 113.558 115.700 -0.170 0.000 2.474 49 S HA -0.123 4.347 4.470 0.001 0.000 0.235 49 S C 1.478 175.932 174.600 -0.244 0.000 0.997 49 S CA 1.185 59.263 58.200 -0.204 0.000 0.949 49 S CB -0.635 62.464 63.200 -0.168 0.000 0.766 49 S HN 0.564 nan 8.310 nan 0.000 0.517 50 Y N 1.367 121.619 120.300 -0.079 0.000 2.457 50 Y HA 0.545 5.095 4.550 0.001 0.000 0.263 50 Y C 1.503 177.371 175.900 -0.053 0.000 1.164 50 Y CA -0.327 57.744 58.100 -0.048 0.000 1.274 50 Y CB -0.088 38.351 38.460 -0.035 0.000 1.097 50 Y HN 0.383 nan 8.280 nan 0.000 0.523 51 A N 0.277 123.104 122.820 0.011 0.000 2.791 51 A HA -0.139 4.182 4.320 0.001 0.000 0.292 51 A C -0.028 177.567 177.584 0.018 0.000 1.487 51 A CA 0.839 52.871 52.037 -0.009 0.000 0.760 51 A CB -2.410 16.584 19.000 -0.010 0.000 1.031 51 A HN 0.495 nan 8.150 nan 0.000 0.503 52 V N -4.115 115.811 119.914 0.020 0.000 2.962 52 V HA 0.928 5.048 4.120 0.001 0.000 0.313 52 V C -2.572 173.511 176.094 -0.018 0.000 1.099 52 V CA -2.463 59.846 62.300 0.016 0.000 0.971 52 V CB 1.806 33.651 31.823 0.035 0.000 1.028 52 V HN 0.188 nan 8.190 nan 0.000 0.430 53 P HA 0.215 nan 4.420 nan 0.000 0.272 53 P C -0.794 176.512 177.300 0.010 0.000 1.223 53 P CA 0.147 63.251 63.100 0.006 0.000 0.784 53 P CB 0.314 32.035 31.700 0.036 0.000 0.923 54 D N 1.480 121.900 120.400 0.034 0.000 2.608 54 D HA 0.311 4.952 4.640 0.001 0.000 0.224 54 D C -0.329 176.026 176.300 0.092 0.000 1.123 54 D CA -0.127 53.916 54.000 0.072 0.000 1.030 54 D CB -1.132 39.792 40.800 0.206 0.000 1.093 54 D HN 0.264 nan 8.370 nan 0.000 0.497 55 A N 2.806 125.671 122.820 0.074 0.000 3.045 55 A HA 0.286 4.606 4.320 0.001 0.000 0.244 55 A C 0.494 178.145 177.584 0.112 0.000 0.917 55 A CA -0.711 51.381 52.037 0.092 0.000 1.075 55 A CB -0.738 18.313 19.000 0.085 0.000 1.202 55 A HN 0.409 nan 8.150 nan 0.000 0.486 56 N N -0.609 118.142 118.700 0.085 0.000 2.735 56 N HA -0.215 4.526 4.740 0.001 0.000 0.248 56 N C 0.587 176.166 175.510 0.114 0.000 1.083 56 N CA 1.262 54.368 53.050 0.094 0.000 0.703 56 N CB -1.529 37.049 38.487 0.152 0.000 1.005 56 N HN 0.665 nan 8.380 nan 0.000 0.550 57 I N -0.989 119.625 120.570 0.073 0.000 2.731 57 I HA 0.037 4.207 4.170 0.001 0.000 0.260 57 I C 1.009 177.136 176.117 0.017 0.000 1.138 57 I CA -0.162 61.171 61.300 0.054 0.000 1.461 57 I CB 0.105 38.128 38.000 0.040 0.000 1.128 57 I HN 0.190 nan 8.210 nan 0.000 0.438 58 L N 1.473 122.693 121.223 -0.005 0.000 2.490 58 L HA 0.034 4.375 4.340 0.001 0.000 0.274 58 L C 0.844 177.679 176.870 -0.057 0.000 1.201 58 L CA 0.475 55.274 54.840 -0.069 0.000 0.869 58 L CB 0.535 42.550 42.059 -0.075 0.000 1.123 58 L HN 0.058 nan 8.230 nan 0.000 0.484 59 S N 5.423 121.056 115.700 -0.111 0.000 2.558 59 S HA -0.047 4.423 4.470 0.001 0.000 0.288 59 S C 1.264 175.783 174.600 -0.136 0.000 1.318 59 S CA 0.077 58.211 58.200 -0.110 0.000 1.056 59 S CB 0.286 63.407 63.200 -0.131 0.000 0.853 59 S HN 0.885 nan 8.310 nan 0.000 0.505 60 M N 4.088 123.542 119.600 -0.244 0.000 2.175 60 M HA -0.080 4.400 4.480 0.001 0.000 0.264 60 M C 2.175 178.316 176.300 -0.265 0.000 1.063 60 M CA 2.144 57.150 55.300 -0.489 0.000 1.119 60 M CB -0.952 31.007 32.600 -1.067 0.000 1.377 60 M HN 0.872 nan 8.290 nan 0.000 0.415 61 S N -0.193 115.377 115.700 -0.217 0.000 2.383 61 S HA -0.147 4.323 4.470 0.001 0.000 0.229 61 S C 1.670 176.193 174.600 -0.128 0.000 1.030 61 S CA 2.127 60.226 58.200 -0.167 0.000 1.002 61 S CB -0.360 62.757 63.200 -0.139 0.000 0.829 61 S HN 0.639 nan 8.310 nan 0.000 0.467 62 T N 0.817 115.297 114.554 -0.122 0.000 2.746 62 T HA -0.117 4.233 4.350 0.001 0.000 0.267 62 T C 1.713 176.383 174.700 -0.050 0.000 1.039 62 T CA 1.463 63.492 62.100 -0.120 0.000 1.142 62 T CB -0.557 68.162 68.868 -0.249 0.000 0.866 62 T HN 0.598 nan 8.240 nan 0.000 0.444 63 H N 0.621 119.641 119.070 -0.083 0.000 2.363 63 H HA 0.016 4.573 4.556 0.000 0.000 0.301 63 H C 2.371 177.707 175.328 0.014 0.000 1.074 63 H CA 1.267 57.321 56.048 0.009 0.000 1.354 63 H CB -0.338 29.482 29.762 0.096 0.000 1.397 63 H HN 0.252 nan 8.280 nan 0.000 0.516 64 L N 1.634 122.813 121.223 -0.074 0.000 2.046 64 L HA -0.134 4.206 4.340 0.001 0.000 0.208 64 L C 2.202 178.899 176.870 -0.289 0.000 1.077 64 L CA 1.744 56.361 54.840 -0.371 0.000 0.747 64 L CB -0.551 41.207 42.059 -0.502 0.000 0.896 64 L HN 0.130 nan 8.230 nan 0.000 0.432 65 E N -0.736 119.350 120.200 -0.190 0.000 2.150 65 E HA -0.233 4.117 4.350 0.001 0.000 0.193 65 E C 2.123 178.653 176.600 -0.117 0.000 0.985 65 E CA 1.377 57.694 56.400 -0.138 0.000 0.814 65 E CB -0.503 29.139 29.700 -0.096 0.000 0.752 65 E HN 0.489 nan 8.360 nan 0.000 0.466 66 M N 0.186 119.711 119.600 -0.125 0.000 2.159 66 M HA -0.078 4.403 4.480 0.001 0.000 0.263 66 M C 1.809 178.025 176.300 -0.139 0.000 1.063 66 M CA 1.233 56.469 55.300 -0.106 0.000 1.110 66 M CB -0.178 32.365 32.600 -0.096 0.000 1.374 66 M HN -0.048 nan 8.290 nan 0.000 0.411 67 M N -0.774 118.702 119.600 -0.206 0.000 2.132 67 M HA -0.133 4.347 4.480 0.001 0.000 0.263 67 M C 2.306 178.562 176.300 -0.073 0.000 1.065 67 M CA 1.576 56.798 55.300 -0.130 0.000 1.122 67 M CB -1.426 31.134 32.600 -0.067 0.000 1.365 67 M HN 0.355 nan 8.290 nan 0.000 0.411 68 R N 0.083 120.523 120.500 -0.100 0.000 2.083 68 R HA -0.140 4.200 4.340 0.001 0.000 0.237 68 R C 2.189 178.463 176.300 -0.044 0.000 1.137 68 R CA 1.895 57.953 56.100 -0.069 0.000 0.951 68 R CB -0.245 30.002 30.300 -0.087 0.000 0.851 68 R HN 0.365 nan 8.270 nan 0.000 0.434 69 A N 0.807 123.598 122.820 -0.049 0.000 1.902 69 A HA -0.150 4.170 4.320 0.001 0.000 0.217 69 A C 2.154 179.725 177.584 -0.023 0.000 1.181 69 A CA 1.371 53.389 52.037 -0.033 0.000 0.623 69 A CB -0.478 18.503 19.000 -0.032 0.000 0.818 69 A HN 0.337 nan 8.150 nan 0.000 0.443 70 I N -0.323 120.230 120.570 -0.028 0.000 2.179 70 I HA -0.266 3.904 4.170 0.001 0.000 0.242 70 I C 2.930 179.051 176.117 0.007 0.000 1.088 70 I CA 1.081 62.373 61.300 -0.013 0.000 1.357 70 I CB -0.299 37.691 38.000 -0.018 0.000 1.051 70 I HN 0.354 nan 8.210 nan 0.000 0.409 71 A N 0.475 123.303 122.820 0.013 0.000 2.019 71 A HA -0.185 4.135 4.320 0.001 0.000 0.219 71 A C 2.369 179.967 177.584 0.023 0.000 1.164 71 A CA 1.903 53.959 52.037 0.031 0.000 0.644 71 A CB -0.663 18.363 19.000 0.042 0.000 0.805 71 A HN 0.537 nan 8.150 nan 0.000 0.449 72 S N -1.962 113.743 115.700 0.008 0.000 2.562 72 S HA 0.003 4.473 4.470 0.001 0.000 0.221 72 S C 1.375 175.981 174.600 0.009 0.000 0.975 72 S CA 1.260 59.464 58.200 0.006 0.000 0.918 72 S CB -0.277 62.920 63.200 -0.004 0.000 0.772 72 S HN 0.415 nan 8.310 nan 0.000 0.531 73 T N 1.648 116.208 114.554 0.010 0.000 3.042 73 T HA 0.291 4.641 4.350 0.001 0.000 0.245 73 T C 0.742 175.455 174.700 0.021 0.000 1.029 73 T CA 0.576 62.682 62.100 0.011 0.000 1.120 73 T CB 0.235 69.105 68.868 0.004 0.000 0.917 73 T HN 0.499 nan 8.240 nan 0.000 0.467 74 V N 0.754 120.686 119.914 0.030 0.000 2.966 74 V HA 0.737 4.857 4.120 0.001 0.000 0.317 74 V C 0.988 177.111 176.094 0.048 0.000 1.070 74 V CA -0.277 62.048 62.300 0.041 0.000 1.008 74 V CB 1.738 33.593 31.823 0.053 0.000 1.070 74 V HN 0.224 nan 8.190 nan 0.000 0.457 75 S N 1.470 117.202 115.700 0.054 0.000 2.539 75 S HA 0.286 4.756 4.470 0.001 0.000 0.221 75 S C 0.590 175.235 174.600 0.076 0.000 0.987 75 S CA -0.045 58.188 58.200 0.057 0.000 0.929 75 S CB -0.289 62.940 63.200 0.047 0.000 0.832 75 S HN 0.947 nan 8.310 nan 0.000 0.492 76 I N -0.692 119.933 120.570 0.092 0.000 2.793 76 I HA 0.671 4.841 4.170 0.001 0.000 0.313 76 I C -3.208 173.000 176.117 0.151 0.000 0.998 76 I CA -3.010 58.367 61.300 0.129 0.000 1.140 76 I CB -0.395 37.685 38.000 0.134 0.000 1.327 76 I HN -0.221 nan 8.210 nan 0.000 0.491 77 P HA 0.195 nan 4.420 nan 0.000 0.266 77 P C -0.696 176.723 177.300 0.200 0.000 1.195 77 P CA -0.081 63.130 63.100 0.185 0.000 0.768 77 P CB 0.481 32.292 31.700 0.187 0.000 0.838 78 L N 4.390 125.705 121.223 0.153 0.000 2.313 78 L HA 0.509 4.849 4.340 0.001 0.000 0.283 78 L C -1.185 175.776 176.870 0.152 0.000 1.013 78 L CA -0.459 54.475 54.840 0.155 0.000 0.816 78 L CB 0.872 43.004 42.059 0.122 0.000 1.236 78 L HN 0.125 nan 8.230 nan 0.000 0.419 79 I N 5.537 126.233 120.570 0.209 0.000 2.328 79 I HA 0.624 4.794 4.170 0.001 0.000 0.287 79 I C 0.301 176.567 176.117 0.249 0.000 1.012 79 I CA -0.106 61.327 61.300 0.222 0.000 1.195 79 I CB 1.398 39.596 38.000 0.331 0.000 1.350 79 I HN 0.755 nan 8.210 nan 0.000 0.464 80 A N 4.235 127.149 122.820 0.156 0.000 2.301 80 A HA 0.472 4.793 4.320 0.001 0.000 0.312 80 A C -0.353 177.237 177.584 0.010 0.000 1.182 80 A CA -0.524 51.576 52.037 0.105 0.000 0.826 80 A CB 0.403 19.541 19.000 0.231 0.000 1.134 80 A HN 0.630 nan 8.150 nan 0.000 0.501 81 D N 2.383 122.670 120.400 -0.188 0.000 2.336 81 D HA 0.248 4.888 4.640 0.001 0.000 0.249 81 D C 0.544 176.648 176.300 -0.328 0.000 1.213 81 D CA -0.185 53.661 54.000 -0.257 0.000 0.870 81 D CB 0.362 40.821 40.800 -0.567 0.000 1.076 81 D HN 0.459 nan 8.370 nan 0.000 0.483 82 I N -0.224 120.160 120.570 -0.311 0.000 3.816 82 I HA 0.266 4.436 4.170 0.001 0.000 0.334 82 I C 0.126 175.839 176.117 -0.675 0.000 1.551 82 I CA -0.640 60.381 61.300 -0.466 0.000 1.153 82 I CB 0.009 37.753 38.000 -0.426 0.000 1.197 82 I HN 0.080 nan 8.210 nan 0.000 0.439 83 D N 2.482 122.605 120.400 -0.462 0.000 3.899 83 D HA -0.310 4.330 4.640 0.001 0.000 0.146 83 D C 1.276 177.361 176.300 -0.358 0.000 0.820 83 D CA 3.149 56.904 54.000 -0.408 0.000 1.056 83 D CB -0.872 39.597 40.800 -0.552 0.000 0.474 83 D HN 0.581 nan 8.370 nan 0.000 0.457 84 T N -2.039 112.243 114.554 -0.454 0.000 3.223 84 T HA 0.492 4.842 4.350 0.001 0.000 0.259 84 T C 1.249 175.783 174.700 -0.278 0.000 1.015 84 T CA 0.853 62.808 62.100 -0.242 0.000 0.908 84 T CB 0.191 68.993 68.868 -0.111 0.000 1.054 84 T HN 1.245 nan 8.240 nan 0.000 0.567 85 G N 1.373 109.873 108.800 -0.499 0.000 2.157 85 G HA2 -0.251 3.710 3.960 0.001 0.000 0.248 85 G HA3 -0.251 3.710 3.960 0.001 0.000 0.248 85 G C 0.340 175.090 174.900 -0.249 0.000 0.979 85 G CA -0.329 44.577 45.100 -0.324 0.000 0.650 85 G HN 0.652 nan 8.290 nan 0.000 0.529 86 F N -1.597 118.227 119.950 -0.211 0.000 3.093 86 F HA 0.036 4.564 4.527 0.000 0.000 0.287 86 F C 1.583 177.318 175.800 -0.109 0.000 0.882 86 F CA 2.019 59.865 58.000 -0.257 0.000 1.063 86 F CB -1.430 37.505 39.000 -0.108 0.000 1.097 86 F HN 1.808 nan 8.300 nan 0.000 0.604 87 G N -0.887 107.934 108.800 0.036 0.000 2.334 87 G HA2 0.308 4.268 3.960 0.001 0.000 0.249 87 G HA3 0.308 4.268 3.960 0.001 0.000 0.249 87 G C -0.600 174.402 174.900 0.171 0.000 1.327 87 G CA -0.395 44.831 45.100 0.211 0.000 0.979 87 G HN 0.609 nan 8.290 nan 0.000 0.471 88 N N -0.161 118.633 118.700 0.156 0.000 2.514 88 N HA 0.654 5.394 4.740 0.001 0.000 0.299 88 N C 1.712 177.277 175.510 0.092 0.000 1.292 88 N CA 0.736 53.857 53.050 0.119 0.000 0.963 88 N CB 0.241 38.792 38.487 0.106 0.000 1.124 88 N HN 1.393 nan 8.380 nan 0.000 0.580 89 A N -0.489 122.368 122.820 0.062 0.000 2.024 89 A HA -0.081 4.239 4.320 0.001 0.000 0.220 89 A C 2.045 179.688 177.584 0.099 0.000 1.164 89 A CA 1.683 53.747 52.037 0.044 0.000 0.643 89 A CB -1.138 17.869 19.000 0.012 0.000 0.806 89 A HN 0.416 nan 8.150 nan 0.000 0.451 90 V N 0.894 120.881 119.914 0.121 0.000 2.358 90 V HA -0.247 3.873 4.120 0.001 0.000 0.246 90 V C 2.267 178.557 176.094 0.328 0.000 1.047 90 V CA 1.992 64.409 62.300 0.194 0.000 1.035 90 V CB -0.867 31.061 31.823 0.174 0.000 0.658 90 V HN 0.595 nan 8.190 nan 0.000 0.452 91 N N 0.374 119.222 118.700 0.248 0.000 2.120 91 N HA -0.140 4.601 4.740 0.001 0.000 0.188 91 N C 1.881 177.553 175.510 0.270 0.000 1.024 91 N CA 1.550 54.760 53.050 0.266 0.000 0.852 91 N CB -0.338 38.271 38.487 0.205 0.000 1.003 91 N HN 0.355 nan 8.380 nan 0.000 0.424 92 V N 1.240 121.265 119.914 0.185 0.000 2.282 92 V HA -0.272 3.849 4.120 0.001 0.000 0.249 92 V C 2.240 178.410 176.094 0.126 0.000 1.057 92 V CA 1.899 64.274 62.300 0.125 0.000 1.032 92 V CB -0.819 31.024 31.823 0.033 0.000 0.645 92 V HN 0.378 nan 8.190 nan 0.000 0.447 93 H N -1.410 117.677 119.070 0.027 0.000 2.387 93 H HA -0.203 4.353 4.556 0.001 0.000 0.299 93 H C 2.014 177.249 175.328 -0.155 0.000 1.099 93 H CA 2.211 58.203 56.048 -0.093 0.000 1.315 93 H CB -0.107 29.547 29.762 -0.181 0.000 1.380 93 H HN 0.551 nan 8.280 nan 0.000 0.513 94 Y N -1.933 118.454 120.300 0.144 0.000 2.448 94 Y HA -0.012 4.538 4.550 0.001 0.000 0.289 94 Y C 2.457 178.391 175.900 0.057 0.000 1.114 94 Y CA 0.658 58.809 58.100 0.086 0.000 1.235 94 Y CB 0.209 38.727 38.460 0.097 0.000 1.045 94 Y HN 0.079 nan 8.280 nan 0.000 0.554 95 V N -1.376 118.683 119.914 0.241 0.000 2.446 95 V HA -0.181 3.939 4.120 0.001 0.000 0.244 95 V C 2.111 178.363 176.094 0.264 0.000 1.039 95 V CA 1.127 63.585 62.300 0.264 0.000 1.045 95 V CB -0.385 31.652 31.823 0.357 0.000 0.681 95 V HN 0.163 nan 8.190 nan 0.000 0.459 96 V N 0.745 120.747 119.914 0.148 0.000 2.287 96 V HA -0.174 3.946 4.120 0.001 0.000 0.248 96 V C -0.015 176.058 176.094 -0.036 0.000 1.053 96 V CA 2.639 64.994 62.300 0.092 0.000 1.027 96 V CB -1.731 30.090 31.823 -0.003 0.000 0.646 96 V HN 0.516 nan 8.190 nan 0.000 0.447 97 P HA -0.146 nan 4.420 nan 0.000 0.220 97 P C 1.691 178.936 177.300 -0.092 0.000 1.148 97 P CA 1.242 64.240 63.100 -0.170 0.000 0.803 97 P CB -0.033 31.561 31.700 -0.176 0.000 0.782 98 Q N -1.919 117.867 119.800 -0.023 0.000 2.079 98 Q HA -0.170 4.171 4.340 0.001 0.000 0.200 98 Q C 1.948 177.874 176.000 -0.123 0.000 0.974 98 Q CA 1.343 57.101 55.803 -0.075 0.000 0.840 98 Q CB -0.576 28.105 28.738 -0.095 0.000 0.898 98 Q HN 0.326 nan 8.270 nan 0.000 0.430 99 Y N 0.961 121.273 120.300 0.019 0.000 2.200 99 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 99 Y C 2.366 178.314 175.900 0.080 0.000 1.137 99 Y CA 1.516 59.670 58.100 0.090 0.000 1.163 99 Y CB -0.021 38.559 38.460 0.199 0.000 0.988 99 Y HN 0.182 nan 8.280 nan 0.000 0.518 100 E N 0.001 120.238 120.200 0.061 0.000 2.051 100 E HA -0.245 4.105 4.350 0.001 0.000 0.192 100 E C 2.324 178.903 176.600 -0.035 0.000 0.991 100 E CA 1.153 57.487 56.400 -0.109 0.000 0.799 100 E CB -0.236 29.137 29.700 -0.545 0.000 0.748 100 E HN 0.408 nan 8.360 nan 0.000 0.449 101 A N 0.896 123.674 122.820 -0.071 0.000 1.972 101 A HA -0.055 4.265 4.320 0.001 0.000 0.219 101 A C 2.295 179.855 177.584 -0.040 0.000 1.169 101 A CA 1.542 53.544 52.037 -0.057 0.000 0.635 101 A CB -0.584 18.374 19.000 -0.071 0.000 0.810 101 A HN 0.403 nan 8.150 nan 0.000 0.446 102 A N -1.888 120.903 122.820 -0.048 0.000 2.121 102 A HA 0.346 4.666 4.320 0.001 0.000 0.218 102 A C 1.887 179.474 177.584 0.006 0.000 1.154 102 A CA 1.549 53.552 52.037 -0.056 0.000 0.679 102 A CB -0.761 18.156 19.000 -0.138 0.000 0.795 102 A HN 1.859 nan 8.150 nan 0.000 0.458 103 G N -2.696 106.138 108.800 0.057 0.000 2.168 103 G HA2 0.180 4.140 3.960 0.001 0.000 0.197 103 G HA3 0.180 4.140 3.960 0.001 0.000 0.197 103 G C 0.369 175.357 174.900 0.147 0.000 0.997 103 G CA 0.146 45.298 45.100 0.085 0.000 0.658 103 G HN 1.514 nan 8.290 nan 0.000 0.513 104 A N 0.260 123.212 122.820 0.219 0.000 2.462 104 A HA 0.696 5.016 4.320 0.001 0.000 0.243 104 A C 1.398 179.167 177.584 0.309 0.000 1.076 104 A CA 1.244 53.443 52.037 0.270 0.000 0.773 104 A CB 0.570 19.798 19.000 0.380 0.000 1.010 104 A HN 0.864 nan 8.150 nan 0.000 0.493 105 S N 0.107 115.887 115.700 0.134 0.000 2.535 105 S HA 0.480 4.950 4.470 0.001 0.000 0.214 105 S C 0.544 174.903 174.600 -0.402 0.000 0.980 105 S CA 0.613 58.832 58.200 0.031 0.000 0.907 105 S CB -0.064 63.147 63.200 0.019 0.000 0.790 105 S HN 1.342 nan 8.310 nan 0.000 0.510 106 A N 1.040 123.571 122.820 -0.482 0.000 2.601 106 A HA 0.722 5.042 4.320 0.001 0.000 0.291 106 A C -1.801 175.556 177.584 -0.378 0.000 1.075 106 A CA -0.883 50.724 52.037 -0.717 0.000 0.671 106 A CB 0.793 19.593 19.000 -0.334 0.000 1.277 106 A HN 0.258 nan 8.150 nan 0.000 0.417 107 I N -2.019 118.361 120.570 -0.316 0.000 2.828 107 I HA 0.839 5.009 4.170 0.001 0.000 0.302 107 I C -0.891 175.198 176.117 -0.046 0.000 1.101 107 I CA -1.126 60.126 61.300 -0.081 0.000 1.031 107 I CB 1.839 39.835 38.000 -0.007 0.000 1.231 107 I HN 0.301 nan 8.210 nan 0.000 0.427 108 V N 5.299 125.229 119.914 0.026 0.000 2.487 108 V HA 0.619 4.739 4.120 0.001 0.000 0.298 108 V C -0.332 175.771 176.094 0.014 0.000 1.028 108 V CA -0.409 61.924 62.300 0.055 0.000 0.860 108 V CB 1.535 33.466 31.823 0.180 0.000 0.991 108 V HN 0.881 nan 8.190 nan 0.000 0.427 109 M N 5.448 125.066 119.600 0.030 0.000 2.263 109 M HA 0.551 5.031 4.480 0.001 0.000 0.295 109 M C -0.457 175.960 176.300 0.195 0.000 1.028 109 M CA -0.404 54.928 55.300 0.054 0.000 0.921 109 M CB 1.850 34.462 32.600 0.020 0.000 1.601 109 M HN 0.865 nan 8.290 nan 0.000 0.440 110 E N 2.711 122.952 120.200 0.068 0.000 2.227 110 E HA 0.274 4.625 4.350 0.001 0.000 0.268 110 E C -0.912 175.454 176.600 -0.390 0.000 0.990 110 E CA -0.704 55.627 56.400 -0.115 0.000 0.856 110 E CB 1.244 30.890 29.700 -0.090 0.000 1.159 110 E HN 0.725 nan 8.360 nan 0.000 0.401 111 D N 1.092 121.022 120.400 -0.783 0.000 2.370 111 D HA 0.059 4.699 4.640 0.001 0.000 0.230 111 D C -0.218 175.888 176.300 -0.322 0.000 1.143 111 D CA -0.265 53.137 54.000 -0.997 0.000 0.834 111 D CB -0.039 40.036 40.800 -1.208 0.000 0.944 111 D HN 0.193 nan 8.370 nan 0.000 0.504 112 K N 0.560 120.862 120.400 -0.164 0.000 2.258 112 K HA 0.207 4.527 4.320 0.001 0.000 0.264 112 K C 0.836 177.451 176.600 0.025 0.000 1.007 112 K CA -0.147 56.113 56.287 -0.045 0.000 0.941 112 K CB 0.605 33.102 32.500 -0.006 0.000 0.966 112 K HN 0.246 nan 8.250 nan 0.000 0.480 113 T N -1.034 113.548 114.554 0.047 0.000 2.828 113 T HA 0.416 4.767 4.350 0.001 0.000 0.290 113 T C -0.412 174.377 174.700 0.149 0.000 1.019 113 T CA -0.562 61.586 62.100 0.080 0.000 1.031 113 T CB 0.401 69.291 68.868 0.035 0.000 1.001 113 T HN 0.485 nan 8.240 nan 0.000 0.531 114 F N 2.184 122.141 119.950 0.010 0.000 2.604 114 F HA 0.571 5.098 4.527 0.000 0.000 0.316 114 F C -2.659 173.153 175.800 0.020 0.000 1.136 114 F CA -1.897 56.109 58.000 0.009 0.000 0.989 114 F CB 1.088 40.088 39.000 -0.000 0.000 1.258 114 F HN 0.675 nan 8.300 nan 0.000 0.451 115 P HA 0.249 nan 4.420 nan 0.000 0.276 115 P C -1.414 175.719 177.300 -0.279 0.000 1.261 115 P CA -0.669 61.868 63.100 -0.938 0.000 0.800 115 P CB 1.038 32.257 31.700 -0.802 0.000 1.066 116 K N 0.937 121.280 120.400 -0.095 0.000 2.485 116 K HA 0.024 4.344 4.320 0.001 0.000 0.277 116 K C -0.069 176.497 176.600 -0.057 0.000 0.990 116 K CA 0.201 56.468 56.287 -0.033 0.000 0.994 116 K CB 0.057 32.565 32.500 0.013 0.000 0.906 116 K HN 0.289 nan 8.250 nan 0.000 0.488 117 D N 2.058 122.435 120.400 -0.038 0.000 2.294 117 D HA 0.048 4.688 4.640 0.001 0.000 0.250 117 D C 0.131 176.418 176.300 -0.021 0.000 1.058 117 D CA -0.168 53.810 54.000 -0.036 0.000 0.950 117 D CB 1.667 42.450 40.800 -0.028 0.000 1.158 117 D HN 0.684 nan 8.370 nan 0.000 0.453 127 E N 0.607 120.809 120.200 0.003 0.000 2.152 127 E HA -0.016 4.334 4.350 0.001 0.000 0.192 127 E C 0.494 177.094 176.600 -0.000 0.000 0.983 127 E CA 0.810 57.210 56.400 0.001 0.000 0.818 127 E CB 0.491 30.189 29.700 -0.004 0.000 0.758 127 E HN 0.304 nan 8.360 nan 0.000 0.467 128 L N 1.222 122.445 121.223 -0.001 0.000 2.322 128 L HA 0.312 4.652 4.340 0.001 0.000 0.269 128 L C 0.461 177.340 176.870 0.015 0.000 1.012 128 L CA -1.075 53.758 54.840 -0.010 0.000 0.815 128 L CB 1.568 43.615 42.059 -0.020 0.000 1.295 128 L HN -0.135 nan 8.230 nan 0.000 0.438 129 V N -0.419 119.506 119.914 0.019 0.000 3.264 129 V HA 0.353 4.473 4.120 0.001 0.000 0.304 129 V C 0.390 176.540 176.094 0.093 0.000 1.086 129 V CA -0.880 61.462 62.300 0.070 0.000 1.090 129 V CB 0.340 32.237 31.823 0.123 0.000 1.112 129 V HN 0.704 nan 8.190 nan 0.000 0.472 130 R N 0.961 121.525 120.500 0.107 0.000 2.590 130 R HA 0.324 4.664 4.340 0.001 0.000 0.274 130 R C 1.205 177.614 176.300 0.181 0.000 1.061 130 R CA 0.204 56.373 56.100 0.116 0.000 1.081 130 R CB 0.210 30.567 30.300 0.095 0.000 0.984 130 R HN 0.720 nan 8.270 nan 0.000 0.448 131 I N 2.037 122.719 120.570 0.186 0.000 2.151 131 I HA -0.359 3.811 4.170 0.001 0.000 0.243 131 I C 1.525 177.816 176.117 0.290 0.000 1.080 131 I CA 1.653 63.119 61.300 0.276 0.000 1.339 131 I CB -0.140 37.963 38.000 0.171 0.000 1.039 131 I HN 0.649 nan 8.210 nan 0.000 0.409 132 E N 0.499 120.809 120.200 0.184 0.000 2.106 132 E HA -0.255 4.095 4.350 0.001 0.000 0.192 132 E C 1.934 178.620 176.600 0.144 0.000 0.984 132 E CA 1.116 57.605 56.400 0.149 0.000 0.806 132 E CB -0.321 29.438 29.700 0.099 0.000 0.750 132 E HN 0.520 nan 8.360 nan 0.000 0.458 133 E N -0.087 120.203 120.200 0.150 0.000 2.077 133 E HA -0.199 4.151 4.350 0.001 0.000 0.193 133 E C 1.629 178.320 176.600 0.152 0.000 0.989 133 E CA 0.806 57.285 56.400 0.131 0.000 0.800 133 E CB -0.164 29.615 29.700 0.131 0.000 0.746 133 E HN 0.284 nan 8.360 nan 0.000 0.452 134 F N 1.737 121.709 119.950 0.037 0.000 2.234 134 F HA -0.100 4.427 4.527 0.001 0.000 0.299 134 F C 2.286 178.042 175.800 -0.073 0.000 1.087 134 F CA 1.393 59.347 58.000 -0.075 0.000 1.340 134 F CB -0.074 38.791 39.000 -0.225 0.000 1.031 134 F HN 0.056 nan 8.300 nan 0.000 0.500 135 Q N -0.426 119.464 119.800 0.150 0.000 2.096 135 Q HA -0.178 4.162 4.340 0.001 0.000 0.204 135 Q C 2.531 178.512 176.000 -0.031 0.000 0.982 135 Q CA 1.436 57.297 55.803 0.097 0.000 0.850 135 Q CB -0.850 27.997 28.738 0.180 0.000 0.901 135 Q HN 0.558 nan 8.270 nan 0.000 0.422 136 G N 1.255 110.045 108.800 -0.017 0.000 2.418 136 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 136 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 136 G C 1.280 176.116 174.900 -0.107 0.000 1.158 136 G CA 0.785 45.864 45.100 -0.035 0.000 0.771 136 G HN 0.225 nan 8.290 nan 0.000 0.545 137 K N -0.239 120.032 120.400 -0.215 0.000 2.057 137 K HA 0.023 4.344 4.320 0.001 0.000 0.207 137 K C 2.379 178.757 176.600 -0.370 0.000 1.049 137 K CA 0.787 56.887 56.287 -0.312 0.000 0.931 137 K CB -0.145 32.073 32.500 -0.471 0.000 0.714 137 K HN 0.185 nan 8.250 nan 0.000 0.440 138 I N 1.091 121.360 120.570 -0.502 0.000 2.252 138 I HA -0.188 3.982 4.170 0.001 0.000 0.245 138 I C 2.454 178.486 176.117 -0.141 0.000 1.102 138 I CA 1.181 62.274 61.300 -0.345 0.000 1.385 138 I CB -1.258 36.551 38.000 -0.318 0.000 1.064 138 I HN 0.104 nan 8.210 nan 0.000 0.414 139 A N 0.867 123.630 122.820 -0.095 0.000 1.933 139 A HA -0.127 4.194 4.320 0.001 0.000 0.218 139 A C 2.561 180.138 177.584 -0.012 0.000 1.175 139 A CA 1.893 53.913 52.037 -0.028 0.000 0.628 139 A CB -0.710 18.285 19.000 -0.007 0.000 0.814 139 A HN 0.412 nan 8.150 nan 0.000 0.444 140 A N -0.171 122.638 122.820 -0.019 0.000 1.933 140 A HA 0.157 4.478 4.320 0.001 0.000 0.218 140 A C 2.484 180.080 177.584 0.020 0.000 1.175 140 A CA 2.067 54.134 52.037 0.050 0.000 0.628 140 A CB -0.928 18.106 19.000 0.056 0.000 0.814 140 A HN 1.013 nan 8.150 nan 0.000 0.444 141 A N -0.234 122.567 122.820 -0.031 0.000 1.873 141 A HA -0.088 4.233 4.320 0.001 0.000 0.215 141 A C 2.459 180.043 177.584 -0.001 0.000 1.186 141 A CA 2.498 54.522 52.037 -0.021 0.000 0.616 141 A CB -1.405 17.584 19.000 -0.018 0.000 0.823 141 A HN 0.773 nan 8.150 nan 0.000 0.442 142 T N -2.238 112.322 114.554 0.010 0.000 2.867 142 T HA 0.124 4.475 4.350 0.001 0.000 0.268 142 T C 1.873 176.575 174.700 0.003 0.000 1.057 142 T CA 1.510 63.628 62.100 0.030 0.000 1.136 142 T CB -0.449 68.439 68.868 0.034 0.000 0.874 142 T HN 0.520 nan 8.240 nan 0.000 0.466 143 A N 1.680 124.499 122.820 -0.001 0.000 1.930 143 A HA 0.460 4.780 4.320 0.001 0.000 0.217 143 A C 2.742 180.284 177.584 -0.069 0.000 1.175 143 A CA 1.490 53.529 52.037 0.003 0.000 0.627 143 A CB -1.214 17.825 19.000 0.065 0.000 0.815 143 A HN 0.731 nan 8.150 nan 0.000 0.443 144 A N 0.346 123.064 122.820 -0.170 0.000 2.066 144 A HA 0.041 4.362 4.320 0.001 0.000 0.218 144 A C 1.503 178.919 177.584 -0.281 0.000 1.157 144 A CA 0.622 52.431 52.037 -0.379 0.000 0.670 144 A CB -0.416 18.245 19.000 -0.565 0.000 0.804 144 A HN 0.708 nan 8.150 nan 0.000 0.453 145 R N -0.745 119.628 120.500 -0.212 0.000 2.643 145 R HA 0.484 4.824 4.340 0.001 0.000 0.270 145 R C 0.739 176.929 176.300 -0.185 0.000 1.061 145 R CA 0.408 56.343 56.100 -0.274 0.000 1.107 145 R CB 0.629 30.813 30.300 -0.194 0.000 0.999 145 R HN 0.007 nan 8.270 nan 0.000 0.460 146 A N 2.305 125.004 122.820 -0.201 0.000 1.887 146 A HA -0.040 4.280 4.320 0.001 0.000 0.210 146 A C 0.473 178.017 177.584 -0.067 0.000 1.221 146 A CA 0.865 52.831 52.037 -0.117 0.000 0.635 146 A CB -0.201 18.731 19.000 -0.113 0.000 0.881 146 A HN 0.862 nan 8.150 nan 0.000 0.456 147 D N -0.314 120.052 120.400 -0.058 0.000 2.316 147 D HA 0.250 4.890 4.640 0.001 0.000 0.245 147 D C 0.951 177.283 176.300 0.053 0.000 1.171 147 D CA -0.306 53.699 54.000 0.009 0.000 0.856 147 D CB 0.701 41.523 40.800 0.036 0.000 1.090 147 D HN 0.213 nan 8.370 nan 0.000 0.476 148 R N 2.473 123.000 120.500 0.045 0.000 2.200 148 R HA -0.100 4.240 4.340 0.001 0.000 0.234 148 R C 0.667 177.019 176.300 0.086 0.000 1.127 148 R CA 0.919 57.055 56.100 0.060 0.000 0.989 148 R CB 0.160 30.482 30.300 0.037 0.000 0.869 148 R HN 0.490 nan 8.270 nan 0.000 0.459 149 D N 0.270 120.722 120.400 0.086 0.000 2.269 149 D HA -0.103 4.537 4.640 0.001 0.000 0.208 149 D C 0.359 176.727 176.300 0.114 0.000 0.963 149 D CA 0.450 54.495 54.000 0.076 0.000 0.864 149 D CB -0.146 40.687 40.800 0.055 0.000 0.936 149 D HN 0.055 nan 8.370 nan 0.000 0.505 150 F N 1.663 121.609 119.950 -0.007 0.000 2.572 150 F HA 0.052 4.579 4.527 0.000 0.000 0.370 150 F C 0.036 175.831 175.800 -0.008 0.000 1.103 150 F CA -0.222 57.776 58.000 -0.002 0.000 1.286 150 F CB 0.634 39.636 39.000 0.004 0.000 1.105 150 F HN -0.374 nan 8.300 nan 0.000 0.583 151 V N 7.050 126.673 119.914 -0.484 0.000 2.427 151 V HA 0.346 4.466 4.120 0.001 0.000 0.286 151 V C -0.531 175.333 176.094 -0.383 0.000 1.034 151 V CA -0.820 61.281 62.300 -0.333 0.000 0.893 151 V CB 1.371 33.024 31.823 -0.283 0.000 0.982 151 V HN 0.585 nan 8.190 nan 0.000 0.452 152 V N 6.758 126.595 119.914 -0.128 0.000 2.347 152 V HA 0.486 4.606 4.120 0.001 0.000 0.280 152 V C -0.154 175.910 176.094 -0.050 0.000 1.021 152 V CA -0.314 61.946 62.300 -0.067 0.000 0.847 152 V CB 1.427 33.268 31.823 0.031 0.000 0.990 152 V HN 0.665 nan 8.190 nan 0.000 0.444 153 I N 4.320 124.856 120.570 -0.057 0.000 2.339 153 I HA 0.674 4.844 4.170 0.001 0.000 0.290 153 I C 0.448 176.576 176.117 0.017 0.000 0.994 153 I CA -0.435 60.846 61.300 -0.031 0.000 1.191 153 I CB 1.744 39.704 38.000 -0.066 0.000 1.343 153 I HN 0.639 nan 8.210 nan 0.000 0.458 154 A N 6.838 129.701 122.820 0.072 0.000 2.274 154 A HA 0.594 4.914 4.320 0.001 0.000 0.309 154 A C -0.165 177.483 177.584 0.107 0.000 1.226 154 A CA -0.578 51.563 52.037 0.173 0.000 0.853 154 A CB 0.648 19.835 19.000 0.312 0.000 1.146 154 A HN 0.817 nan 8.150 nan 0.000 0.518 155 R N 2.889 123.423 120.500 0.057 0.000 2.255 155 R HA 0.528 4.868 4.340 0.001 0.000 0.326 155 R C -1.600 174.660 176.300 -0.067 0.000 0.986 155 R CA -0.317 55.758 56.100 -0.040 0.000 0.847 155 R CB 0.974 31.234 30.300 -0.067 0.000 1.111 155 R HN 0.425 nan 8.270 nan 0.000 0.452 156 V N 5.258 125.141 119.914 -0.051 0.000 2.364 156 V HA 0.137 4.257 4.120 0.001 0.000 0.272 156 V C 0.545 176.587 176.094 -0.087 0.000 1.036 156 V CA -0.293 61.986 62.300 -0.035 0.000 0.880 156 V CB 1.418 33.206 31.823 -0.059 0.000 0.991 156 V HN 0.886 nan 8.190 nan 0.000 0.460 157 E N 3.287 123.441 120.200 -0.078 0.000 2.474 157 E HA 0.112 4.462 4.350 0.001 0.000 0.195 157 E C 2.021 178.586 176.600 -0.059 0.000 1.039 157 E CA 0.661 57.024 56.400 -0.062 0.000 0.881 157 E CB 0.629 30.292 29.700 -0.062 0.000 0.970 157 E HN 0.806 nan 8.360 nan 0.000 0.486 158 A N 1.306 124.095 122.820 -0.051 0.000 1.948 158 A HA -0.187 4.133 4.320 0.001 0.000 0.220 158 A C 2.237 179.800 177.584 -0.035 0.000 1.177 158 A CA 1.073 53.092 52.037 -0.029 0.000 0.636 158 A CB -0.571 18.426 19.000 -0.004 0.000 0.815 158 A HN 0.209 nan 8.150 nan 0.000 0.449 159 L N -0.502 120.684 121.223 -0.062 0.000 2.017 159 L HA -0.174 4.166 4.340 0.001 0.000 0.208 159 L C 2.469 179.297 176.870 -0.070 0.000 1.073 159 L CA 0.953 55.754 54.840 -0.064 0.000 0.745 159 L CB -0.569 41.426 42.059 -0.107 0.000 0.894 159 L HN 0.321 nan 8.230 nan 0.000 0.432 160 I N 0.519 121.036 120.570 -0.088 0.000 2.226 160 I HA -0.238 3.932 4.170 0.001 0.000 0.245 160 I C 2.597 178.681 176.117 -0.056 0.000 1.100 160 I CA 1.566 62.813 61.300 -0.088 0.000 1.374 160 I CB -1.296 36.642 38.000 -0.104 0.000 1.057 160 I HN 0.188 nan 8.210 nan 0.000 0.413 161 A N 0.158 122.953 122.820 -0.043 0.000 2.235 161 A HA 0.258 4.578 4.320 0.001 0.000 0.208 161 A C 1.844 179.415 177.584 -0.022 0.000 1.172 161 A CA 0.848 52.868 52.037 -0.028 0.000 0.786 161 A CB -0.857 18.130 19.000 -0.023 0.000 0.804 161 A HN 0.598 nan 8.150 nan 0.000 0.479 162 G N -0.904 107.880 108.800 -0.026 0.000 2.198 162 G HA2 -0.251 3.710 3.960 0.001 0.000 0.260 162 G HA3 -0.251 3.710 3.960 0.001 0.000 0.260 162 G C 0.533 175.427 174.900 -0.009 0.000 1.025 162 G CA 0.501 45.590 45.100 -0.019 0.000 0.769 162 G HN 0.536 nan 8.290 nan 0.000 0.507 163 L N -0.100 121.120 121.223 -0.006 0.000 2.567 163 L HA 0.451 4.791 4.340 0.001 0.000 0.225 163 L C 1.618 178.494 176.870 0.011 0.000 1.119 163 L CA 0.529 55.371 54.840 0.003 0.000 0.871 163 L CB -0.383 41.679 42.059 0.006 0.000 1.036 163 L HN 1.158 nan 8.230 nan 0.000 0.459 164 G N 0.137 108.945 108.800 0.013 0.000 2.663 164 G HA2 -0.251 3.709 3.960 0.001 0.000 0.686 164 G HA3 -0.251 3.709 3.960 0.001 0.000 0.686 164 G C -0.103 174.830 174.900 0.054 0.000 1.288 164 G CA -0.134 44.981 45.100 0.024 0.000 0.836 164 G HN 0.043 nan 8.290 nan 0.000 0.584 165 Q N -0.323 119.517 119.800 0.068 0.000 2.046 165 Q HA -0.027 4.314 4.340 0.001 0.000 0.200 165 Q C 2.836 178.898 176.000 0.103 0.000 0.975 165 Q CA 2.845 58.720 55.803 0.120 0.000 0.836 165 Q CB -0.262 28.528 28.738 0.087 0.000 0.896 165 Q HN 0.724 nan 8.270 nan 0.000 0.428 166 Q N -0.292 119.537 119.800 0.048 0.000 2.077 166 Q HA -0.260 4.080 4.340 0.001 0.000 0.206 166 Q C 1.981 178.007 176.000 0.043 0.000 0.989 166 Q CA 1.696 57.515 55.803 0.027 0.000 0.853 166 Q CB -0.191 28.552 28.738 0.009 0.000 0.907 166 Q HN 0.319 nan 8.270 nan 0.000 0.418 167 E N 0.600 120.829 120.200 0.048 0.000 2.072 167 E HA -0.134 4.216 4.350 0.001 0.000 0.191 167 E C 1.780 178.421 176.600 0.068 0.000 0.985 167 E CA 1.313 57.738 56.400 0.041 0.000 0.801 167 E CB -0.252 29.466 29.700 0.029 0.000 0.750 167 E HN 0.332 nan 8.360 nan 0.000 0.452 168 A N 0.118 123.013 122.820 0.126 0.000 1.877 168 A HA -0.148 4.172 4.320 0.001 0.000 0.216 168 A C 2.511 180.323 177.584 0.380 0.000 1.186 168 A CA 1.766 53.927 52.037 0.206 0.000 0.620 168 A CB -0.849 18.302 19.000 0.251 0.000 0.822 168 A HN 0.206 nan 8.150 nan 0.000 0.443 169 V N -0.040 120.091 119.914 0.362 0.000 2.427 169 V HA -0.224 3.896 4.120 0.001 0.000 0.248 169 V C 2.634 178.838 176.094 0.184 0.000 1.051 169 V CA 2.182 64.653 62.300 0.286 0.000 1.048 169 V CB -0.812 31.013 31.823 0.004 0.000 0.666 169 V HN 0.687 nan 8.190 nan 0.000 0.456 170 R N 0.091 120.634 120.500 0.071 0.000 2.081 170 R HA -0.172 4.169 4.340 0.001 0.000 0.235 170 R C 2.512 178.775 176.300 -0.062 0.000 1.131 170 R CA 1.705 57.807 56.100 0.003 0.000 0.960 170 R CB -0.181 30.116 30.300 -0.005 0.000 0.856 170 R HN 0.408 nan 8.270 nan 0.000 0.436 171 R N -0.645 119.779 120.500 -0.127 0.000 2.066 171 R HA -0.047 4.293 4.340 0.001 0.000 0.232 171 R C 2.417 178.265 176.300 -0.755 0.000 1.131 171 R CA 1.355 57.146 56.100 -0.515 0.000 0.955 171 R CB -0.578 29.478 30.300 -0.407 0.000 0.851 171 R HN 0.421 nan 8.270 nan 0.000 0.432 172 G N 0.749 109.456 108.800 -0.156 0.000 2.476 172 G HA2 -0.318 3.642 3.960 0.001 0.000 0.218 172 G HA3 -0.318 3.642 3.960 0.001 0.000 0.218 172 G C 1.254 176.360 174.900 0.343 0.000 1.164 172 G CA 0.644 45.823 45.100 0.131 0.000 0.768 172 G HN 0.352 nan 8.290 nan 0.000 0.560 173 Q N 0.015 119.999 119.800 0.306 0.000 2.119 173 Q HA 0.052 4.392 4.340 0.001 0.000 0.201 173 Q C 3.016 179.069 176.000 0.088 0.000 0.972 173 Q CA 1.085 56.977 55.803 0.149 0.000 0.847 173 Q CB -0.222 28.494 28.738 -0.037 0.000 0.903 173 Q HN 0.498 nan 8.270 nan 0.000 0.433 174 A N 0.185 123.002 122.820 -0.004 0.000 1.930 174 A HA -0.168 4.153 4.320 0.001 0.000 0.217 174 A C 1.721 179.448 177.584 0.238 0.000 1.175 174 A CA 1.063 53.136 52.037 0.060 0.000 0.627 174 A CB -0.826 18.182 19.000 0.013 0.000 0.815 174 A HN 0.461 nan 8.150 nan 0.000 0.443 175 Y N -0.699 119.724 120.300 0.206 0.000 2.242 175 Y HA -0.171 4.379 4.550 0.000 0.000 0.291 175 Y C 2.560 178.557 175.900 0.163 0.000 1.137 175 Y CA 0.963 59.186 58.100 0.205 0.000 1.181 175 Y CB -0.110 38.510 38.460 0.267 0.000 0.989 175 Y HN 0.499 nan 8.280 nan 0.000 0.527 176 E N 1.290 121.692 120.200 0.336 0.000 2.110 176 E HA -0.264 4.086 4.350 0.001 0.000 0.193 176 E C 2.027 178.730 176.600 0.172 0.000 0.988 176 E CA 1.212 57.763 56.400 0.252 0.000 0.804 176 E CB -0.090 29.787 29.700 0.296 0.000 0.745 176 E HN 0.532 nan 8.360 nan 0.000 0.458 177 E N -0.178 120.115 120.200 0.154 0.000 2.204 177 E HA -0.153 4.197 4.350 0.001 0.000 0.194 177 E C 1.618 178.281 176.600 0.105 0.000 0.989 177 E CA 0.898 57.360 56.400 0.104 0.000 0.824 177 E CB -0.087 29.664 29.700 0.085 0.000 0.756 177 E HN 0.335 nan 8.360 nan 0.000 0.477 178 A N -0.196 122.707 122.820 0.139 0.000 2.208 178 A HA 0.243 4.563 4.320 0.001 0.000 0.209 178 A C 1.659 179.288 177.584 0.074 0.000 1.161 178 A CA 0.961 53.059 52.037 0.103 0.000 0.782 178 A CB -0.060 19.010 19.000 0.116 0.000 0.816 178 A HN 0.482 nan 8.150 nan 0.000 0.477 179 G N -2.409 106.445 108.800 0.090 0.000 2.227 179 G HA2 0.203 4.163 3.960 0.001 0.000 0.168 179 G HA3 0.203 4.163 3.960 0.001 0.000 0.168 179 G C 0.403 175.347 174.900 0.074 0.000 1.006 179 G CA -0.039 45.102 45.100 0.069 0.000 0.684 179 G HN 1.429 nan 8.290 nan 0.000 0.489 180 A N 0.637 123.519 122.820 0.105 0.000 2.540 180 A HA 0.475 4.796 4.320 0.001 0.000 0.239 180 A C 1.105 178.741 177.584 0.087 0.000 1.061 180 A CA 1.013 53.109 52.037 0.098 0.000 0.758 180 A CB 0.229 19.325 19.000 0.161 0.000 0.991 180 A HN 0.233 nan 8.150 nan 0.000 0.502 181 D N 0.666 121.093 120.400 0.045 0.000 2.333 181 D HA 0.313 4.953 4.640 0.001 0.000 0.208 181 D C 0.582 176.898 176.300 0.027 0.000 0.984 181 D CA 1.569 55.587 54.000 0.030 0.000 0.873 181 D CB 0.337 41.130 40.800 -0.010 0.000 0.935 181 D HN 0.735 nan 8.370 nan 0.000 0.521 182 A N 0.240 123.073 122.820 0.022 0.000 2.608 182 A HA 0.603 4.923 4.320 0.001 0.000 0.292 182 A C -1.574 176.000 177.584 -0.016 0.000 1.066 182 A CA -0.632 51.402 52.037 -0.004 0.000 0.676 182 A CB 1.215 20.183 19.000 -0.053 0.000 1.277 182 A HN -0.002 nan 8.150 nan 0.000 0.413 183 I N 1.502 122.014 120.570 -0.097 0.000 2.418 183 I HA 0.359 4.529 4.170 0.001 0.000 0.287 183 I C -0.788 175.195 176.117 -0.224 0.000 1.008 183 I CA -0.388 60.822 61.300 -0.149 0.000 1.104 183 I CB 1.659 39.472 38.000 -0.312 0.000 1.264 183 I HN 0.618 nan 8.210 nan 0.000 0.438 184 L N 7.479 128.593 121.223 -0.183 0.000 2.255 184 L HA 0.488 4.829 4.340 0.001 0.000 0.289 184 L C -0.693 176.018 176.870 -0.266 0.000 1.046 184 L CA -0.573 54.127 54.840 -0.234 0.000 0.816 184 L CB 1.161 43.078 42.059 -0.235 0.000 1.197 184 L HN 0.532 nan 8.230 nan 0.000 0.427 185 I N 4.715 125.075 120.570 -0.349 0.000 2.321 185 I HA 0.355 4.525 4.170 0.001 0.000 0.291 185 I C -0.497 175.484 176.117 -0.226 0.000 0.998 185 I CA 0.091 61.104 61.300 -0.478 0.000 1.227 185 I CB 0.736 38.105 38.000 -1.051 0.000 1.368 185 I HN 0.546 nan 8.210 nan 0.000 0.466 186 H N 4.989 123.893 119.070 -0.277 0.000 2.567 186 H HA 0.788 5.344 4.556 0.000 0.000 0.345 186 H C -1.070 174.175 175.328 -0.140 0.000 1.169 186 H CA -0.778 55.174 56.048 -0.161 0.000 1.227 186 H CB 1.649 31.338 29.762 -0.122 0.000 1.607 186 H HN 0.568 nan 8.280 nan 0.000 0.534 187 S N 2.019 117.594 115.700 -0.209 0.000 2.533 187 S HA 0.382 4.852 4.470 0.001 0.000 0.271 187 S C -0.192 174.256 174.600 -0.252 0.000 1.143 187 S CA -0.783 57.270 58.200 -0.245 0.000 0.891 187 S CB 0.858 63.901 63.200 -0.262 0.000 1.105 187 S HN 0.669 nan 8.310 nan 0.000 0.468 188 R N 1.658 122.033 120.500 -0.210 0.000 2.397 188 R HA 0.253 4.593 4.340 0.001 0.000 0.241 188 R C -0.035 176.238 176.300 -0.045 0.000 0.914 188 R CA -0.217 55.803 56.100 -0.134 0.000 1.071 188 R CB -0.141 30.074 30.300 -0.142 0.000 1.116 188 R HN 0.548 nan 8.270 nan 0.000 0.524 189 Q N 1.111 120.876 119.800 -0.058 0.000 2.432 189 Q HA 0.012 4.352 4.340 0.001 0.000 0.264 189 Q C 0.938 176.958 176.000 0.035 0.000 1.035 189 Q CA 0.559 56.337 55.803 -0.042 0.000 0.908 189 Q CB 0.731 29.407 28.738 -0.104 0.000 1.280 189 Q HN -0.267 nan 8.270 nan 0.000 0.455 190 K N 0.226 120.646 120.400 0.032 0.000 2.444 190 K HA 0.091 4.412 4.320 0.001 0.000 0.193 190 K C 0.047 176.701 176.600 0.090 0.000 1.024 190 K CA 0.332 56.661 56.287 0.071 0.000 1.077 190 K CB -0.109 32.414 32.500 0.039 0.000 0.833 190 K HN 0.800 nan 8.250 nan 0.000 0.517 191 T N -2.057 112.524 114.554 0.046 0.000 2.907 191 T HA 0.368 4.718 4.350 0.001 0.000 0.292 191 T C -2.487 172.171 174.700 -0.070 0.000 1.043 191 T CA -1.827 60.293 62.100 0.033 0.000 1.003 191 T CB 2.715 71.585 68.868 0.004 0.000 1.084 191 T HN -0.252 nan 8.240 nan 0.000 0.483 192 P HA 0.151 nan 4.420 nan 0.000 0.249 192 P C 0.229 177.412 177.300 -0.195 0.000 1.241 192 P CA 0.186 63.138 63.100 -0.246 0.000 0.781 192 P CB 0.039 31.741 31.700 0.003 0.000 1.088 193 D N 1.115 121.446 120.400 -0.115 0.000 2.116 193 D HA -0.225 4.415 4.640 0.001 0.000 0.193 193 D C 1.896 178.149 176.300 -0.078 0.000 0.998 193 D CA 1.364 55.320 54.000 -0.073 0.000 0.836 193 D CB -0.617 40.154 40.800 -0.047 0.000 0.951 193 D HN 0.385 nan 8.370 nan 0.000 0.449 194 E N 0.157 120.289 120.200 -0.113 0.000 2.051 194 E HA -0.173 4.178 4.350 0.001 0.000 0.192 194 E C 2.199 178.754 176.600 -0.074 0.000 0.991 194 E CA 0.778 57.126 56.400 -0.087 0.000 0.799 194 E CB -0.158 29.471 29.700 -0.118 0.000 0.748 194 E HN 0.197 nan 8.360 nan 0.000 0.449 195 I N 1.034 121.487 120.570 -0.195 0.000 2.142 195 I HA -0.296 3.874 4.170 0.001 0.000 0.240 195 I C 2.465 178.578 176.117 -0.007 0.000 1.078 195 I CA 1.049 62.254 61.300 -0.158 0.000 1.343 195 I CB -0.221 37.550 38.000 -0.383 0.000 1.046 195 I HN 0.187 nan 8.210 nan 0.000 0.405 196 L N 0.101 121.303 121.223 -0.035 0.000 2.079 196 L HA -0.235 4.105 4.340 0.001 0.000 0.210 196 L C 2.750 179.653 176.870 0.054 0.000 1.081 196 L CA 1.349 56.204 54.840 0.025 0.000 0.752 196 L CB -0.864 41.200 42.059 0.009 0.000 0.896 196 L HN 0.280 nan 8.230 nan 0.000 0.433 197 A N -0.114 122.732 122.820 0.044 0.000 1.902 197 A HA -0.261 4.059 4.320 0.001 0.000 0.217 197 A C 2.190 179.826 177.584 0.087 0.000 1.181 197 A CA 1.463 53.529 52.037 0.048 0.000 0.623 197 A CB -0.827 18.192 19.000 0.032 0.000 0.818 197 A HN 0.397 nan 8.150 nan 0.000 0.443 198 F N 0.742 120.689 119.950 -0.006 0.000 2.069 198 F HA -0.201 4.326 4.527 0.000 0.000 0.298 198 F C 2.260 178.107 175.800 0.078 0.000 1.113 198 F CA 2.157 60.174 58.000 0.029 0.000 1.214 198 F CB -0.323 38.670 39.000 -0.011 0.000 0.978 198 F HN 0.040 nan 8.300 nan 0.000 0.474 199 V N 1.021 121.117 119.914 0.303 0.000 2.282 199 V HA -0.388 3.732 4.120 0.001 0.000 0.249 199 V C 2.503 178.666 176.094 0.116 0.000 1.057 199 V CA 2.480 64.913 62.300 0.222 0.000 1.032 199 V CB -0.857 31.067 31.823 0.168 0.000 0.645 199 V HN 0.381 nan 8.190 nan 0.000 0.447 200 K N 0.482 120.922 120.400 0.066 0.000 2.103 200 K HA -0.205 4.115 4.320 0.001 0.000 0.207 200 K C 2.232 178.826 176.600 -0.011 0.000 1.048 200 K CA 1.917 58.221 56.287 0.029 0.000 0.930 200 K CB -0.206 32.303 32.500 0.016 0.000 0.716 200 K HN 0.634 nan 8.250 nan 0.000 0.444 201 S N -0.292 115.374 115.700 -0.058 0.000 2.501 201 S HA -0.078 4.392 4.470 0.001 0.000 0.220 201 S C 0.559 175.061 174.600 -0.163 0.000 0.997 201 S CA -0.704 57.424 58.200 -0.119 0.000 0.919 201 S CB -0.473 62.642 63.200 -0.142 0.000 0.778 201 S HN 0.434 nan 8.310 nan 0.000 0.523 202 W N 4.401 125.472 121.300 -0.382 0.000 2.443 202 W HA 0.123 4.783 4.660 0.000 0.000 0.335 202 W C -2.253 174.158 176.519 -0.180 0.000 1.382 202 W CA -1.138 55.984 57.345 -0.372 0.000 1.305 202 W CB 0.890 30.197 29.460 -0.254 0.000 1.283 202 W HN 0.240 nan 8.180 nan 0.000 0.567 203 P HA 0.121 nan 4.420 nan 0.000 0.272 203 P C 0.752 177.499 177.300 -0.922 0.000 1.276 203 P CA 0.234 62.877 63.100 -0.761 0.000 0.871 203 P CB 0.557 31.949 31.700 -0.514 0.000 1.313 204 G N 1.014 108.752 108.800 -1.770 0.000 2.667 204 G HA2 0.067 4.027 3.960 0.001 0.000 0.250 204 G HA3 0.067 4.027 3.960 0.001 0.000 0.250 204 G C 0.695 175.456 174.900 -0.232 0.000 1.212 204 G CA -0.260 44.306 45.100 -0.889 0.000 0.874 204 G HN 0.004 nan 8.290 nan 0.000 0.561 205 K N -0.806 119.596 120.400 0.003 0.000 2.242 205 K HA 0.075 4.396 4.320 0.001 0.000 0.200 205 K C 1.335 178.042 176.600 0.178 0.000 1.050 205 K CA 0.262 56.590 56.287 0.068 0.000 0.981 205 K CB 0.110 32.629 32.500 0.032 0.000 0.795 205 K HN 0.428 nan 8.250 nan 0.000 0.477 206 V N 1.089 121.162 119.914 0.265 0.000 2.924 206 V HA 0.210 4.330 4.120 0.001 0.000 0.305 206 V C -2.590 173.661 176.094 0.262 0.000 1.073 206 V CA -2.197 60.240 62.300 0.228 0.000 1.098 206 V CB 0.389 32.329 31.823 0.196 0.000 1.000 206 V HN -0.054 nan 8.190 nan 0.000 0.484 207 P HA 0.375 nan 4.420 nan 0.000 0.272 207 P C -0.521 176.763 177.300 -0.027 0.000 1.223 207 P CA -0.263 62.878 63.100 0.069 0.000 0.784 207 P CB 0.482 32.198 31.700 0.027 0.000 0.923 208 L N 1.098 122.276 121.223 -0.076 0.000 2.399 208 L HA 0.534 4.874 4.340 0.001 0.000 0.265 208 L C -0.093 176.699 176.870 -0.129 0.000 1.089 208 L CA -1.048 53.686 54.840 -0.176 0.000 0.802 208 L CB 1.175 43.119 42.059 -0.192 0.000 1.180 208 L HN 0.059 nan 8.230 nan 0.000 0.454 209 V N 2.886 122.696 119.914 -0.172 0.000 2.588 209 V HA 0.474 4.595 4.120 0.001 0.000 0.304 209 V C -0.189 175.785 176.094 -0.200 0.000 1.042 209 V CA -0.490 61.702 62.300 -0.179 0.000 0.877 209 V CB 1.947 33.642 31.823 -0.214 0.000 0.996 209 V HN 0.479 nan 8.190 nan 0.000 0.425 210 L N 4.377 125.490 121.223 -0.183 0.000 2.342 210 L HA 0.725 5.066 4.340 0.001 0.000 0.271 210 L C -0.753 175.961 176.870 -0.260 0.000 1.008 210 L CA -0.951 53.802 54.840 -0.144 0.000 0.818 210 L CB 2.315 44.352 42.059 -0.037 0.000 1.296 210 L HN 0.375 nan 8.230 nan 0.000 0.427 211 V N 2.722 122.501 119.914 -0.224 0.000 2.320 211 V HA 0.207 4.327 4.120 0.001 0.000 0.268 211 V C -1.742 174.205 176.094 -0.245 0.000 1.021 211 V CA -0.792 61.317 62.300 -0.317 0.000 0.813 211 V CB 1.101 32.651 31.823 -0.456 0.000 1.054 211 V HN 0.658 nan 8.190 nan 0.000 0.444 212 P HA 0.011 nan 4.420 nan 0.000 0.263 212 P C 1.232 178.119 177.300 -0.687 0.000 1.386 212 P CA 0.304 62.769 63.100 -1.059 0.000 0.797 212 P CB 0.114 31.409 31.700 -0.675 0.000 1.381 213 T N 0.573 114.964 114.554 -0.272 0.000 2.685 213 T HA -0.195 4.155 4.350 0.001 0.000 0.268 213 T C 1.906 176.557 174.700 -0.081 0.000 1.034 213 T CA 2.115 64.183 62.100 -0.052 0.000 1.149 213 T CB -0.482 68.366 68.868 -0.033 0.000 0.860 213 T HN 0.228 nan 8.240 nan 0.000 0.449 214 A N 0.890 123.654 122.820 -0.093 0.000 2.123 214 A HA 0.144 4.464 4.320 0.001 0.000 0.214 214 A C 0.752 178.405 177.584 0.116 0.000 1.152 214 A CA 0.314 52.371 52.037 0.034 0.000 0.728 214 A CB -0.384 18.674 19.000 0.096 0.000 0.814 214 A HN 0.736 nan 8.150 nan 0.000 0.464 215 Y N -2.654 117.655 120.300 0.015 0.000 2.562 215 Y HA 0.481 5.031 4.550 0.000 0.000 0.363 215 Y C -2.227 173.696 175.900 0.037 0.000 0.991 215 Y CA -3.658 54.452 58.100 0.016 0.000 1.121 215 Y CB -0.110 38.350 38.460 0.000 0.000 1.159 215 Y HN 0.041 nan 8.280 nan 0.000 0.651 216 P HA -0.202 nan 4.420 nan 0.000 0.231 216 P C 0.799 178.114 177.300 0.025 0.000 1.158 216 P CA 1.219 64.313 63.100 -0.010 0.000 0.763 216 P CB 0.422 32.137 31.700 0.025 0.000 0.805 217 Q N -0.557 119.279 119.800 0.061 0.000 2.472 217 Q HA -0.018 4.322 4.340 0.001 0.000 0.208 217 Q C 0.674 176.719 176.000 0.076 0.000 0.958 217 Q CA 0.260 56.101 55.803 0.063 0.000 0.932 217 Q CB -0.757 28.021 28.738 0.066 0.000 1.007 217 Q HN 0.249 nan 8.270 nan 0.000 0.508 218 L N 3.732 125.017 121.223 0.102 0.000 2.312 218 L HA 0.177 4.517 4.340 0.001 0.000 0.287 218 L C 0.062 176.974 176.870 0.070 0.000 1.091 218 L CA 0.095 55.003 54.840 0.114 0.000 0.846 218 L CB 0.815 43.004 42.059 0.217 0.000 1.219 218 L HN 0.200 nan 8.230 nan 0.000 0.439 219 T N -0.070 114.520 114.554 0.060 0.000 2.770 219 T HA 0.220 4.571 4.350 0.001 0.000 0.281 219 T C 0.954 175.691 174.700 0.062 0.000 0.981 219 T CA -0.283 61.851 62.100 0.057 0.000 0.955 219 T CB 0.616 69.508 68.868 0.040 0.000 1.060 219 T HN 0.655 nan 8.240 nan 0.000 0.531 220 E N 0.158 120.402 120.200 0.074 0.000 2.150 220 E HA -0.046 4.304 4.350 0.001 0.000 0.193 220 E C 2.392 179.018 176.600 0.043 0.000 0.985 220 E CA 0.952 57.393 56.400 0.067 0.000 0.814 220 E CB -0.352 29.397 29.700 0.082 0.000 0.752 220 E HN 0.757 nan 8.360 nan 0.000 0.466 221 A N 1.607 124.448 122.820 0.035 0.000 1.930 221 A HA -0.192 4.129 4.320 0.001 0.000 0.217 221 A C 1.643 179.246 177.584 0.032 0.000 1.175 221 A CA 1.455 53.508 52.037 0.028 0.000 0.627 221 A CB -0.183 18.829 19.000 0.020 0.000 0.815 221 A HN 0.075 nan 8.150 nan 0.000 0.443 222 D N 0.062 120.485 120.400 0.038 0.000 2.144 222 D HA -0.089 4.552 4.640 0.001 0.000 0.200 222 D C 1.813 178.141 176.300 0.046 0.000 0.978 222 D CA 1.072 55.097 54.000 0.043 0.000 0.833 222 D CB -0.271 40.561 40.800 0.053 0.000 0.961 222 D HN 0.521 nan 8.370 nan 0.000 0.470 223 I N 1.109 121.706 120.570 0.046 0.000 2.353 223 I HA -0.175 3.995 4.170 0.001 0.000 0.248 223 I C 2.442 178.581 176.117 0.037 0.000 1.119 223 I CA 0.653 61.978 61.300 0.041 0.000 1.417 223 I CB -0.135 37.880 38.000 0.027 0.000 1.078 223 I HN -0.102 nan 8.210 nan 0.000 0.421 224 A N 0.860 123.700 122.820 0.035 0.000 1.978 224 A HA -0.202 4.119 4.320 0.001 0.000 0.220 224 A C 2.442 180.047 177.584 0.034 0.000 1.170 224 A CA 1.835 53.892 52.037 0.033 0.000 0.636 224 A CB -0.736 18.282 19.000 0.029 0.000 0.810 224 A HN 0.439 nan 8.150 nan 0.000 0.448 225 A N -0.848 121.992 122.820 0.034 0.000 2.172 225 A HA 0.261 4.581 4.320 0.001 0.000 0.216 225 A C 0.907 178.513 177.584 0.038 0.000 1.154 225 A CA 0.403 52.460 52.037 0.033 0.000 0.701 225 A CB -0.431 18.587 19.000 0.031 0.000 0.789 225 A HN 0.435 nan 8.150 nan 0.000 0.465 226 L N 0.597 121.846 121.223 0.043 0.000 2.314 226 L HA 0.205 4.545 4.340 0.001 0.000 0.275 226 L C 0.962 177.864 176.870 0.053 0.000 1.068 226 L CA -0.493 54.377 54.840 0.052 0.000 0.894 226 L CB 1.033 43.126 42.059 0.057 0.000 1.275 226 L HN 0.094 nan 8.230 nan 0.000 0.432 227 S N 0.800 116.531 115.700 0.053 0.000 2.440 227 S HA -0.130 4.340 4.470 0.001 0.000 0.238 227 S C 1.720 176.362 174.600 0.070 0.000 1.010 227 S CA 1.241 59.474 58.200 0.054 0.000 0.972 227 S CB -0.069 63.159 63.200 0.047 0.000 0.774 227 S HN 0.568 nan 8.310 nan 0.000 0.501 228 K N 0.783 121.237 120.400 0.090 0.000 2.366 228 K HA 0.083 4.403 4.320 0.001 0.000 0.198 228 K C -0.035 176.618 176.600 0.089 0.000 1.044 228 K CA 0.320 56.684 56.287 0.128 0.000 0.973 228 K CB 0.152 32.773 32.500 0.201 0.000 0.767 228 K HN 0.152 nan 8.250 nan 0.000 0.475 229 V N 0.778 120.725 119.914 0.055 0.000 2.432 229 V HA 0.171 4.292 4.120 0.001 0.000 0.275 229 V C 1.083 177.191 176.094 0.023 0.000 1.043 229 V CA -0.178 62.134 62.300 0.020 0.000 0.925 229 V CB 1.376 33.208 31.823 0.015 0.000 0.985 229 V HN 0.333 nan 8.190 nan 0.000 0.466 230 G N 4.783 113.589 108.800 0.010 0.000 2.939 230 G HA2 0.368 4.328 3.960 0.001 0.000 0.216 230 G HA3 0.368 4.328 3.960 0.001 0.000 0.216 230 G C 0.187 175.119 174.900 0.054 0.000 1.125 230 G CA 0.127 45.244 45.100 0.029 0.000 0.766 230 G HN 0.538 nan 8.290 nan 0.000 0.541 231 I N 0.409 120.988 120.570 0.016 0.000 2.607 231 I HA 0.391 4.561 4.170 0.001 0.000 0.290 231 I C -1.365 174.708 176.117 -0.075 0.000 1.129 231 I CA -1.037 60.286 61.300 0.039 0.000 1.042 231 I CB 3.000 41.014 38.000 0.023 0.000 1.242 231 I HN -0.183 nan 8.210 nan 0.000 0.421 232 V N 7.222 127.062 119.914 -0.124 0.000 2.555 232 V HA 0.594 4.714 4.120 0.001 0.000 0.302 232 V C -0.885 174.930 176.094 -0.466 0.000 1.038 232 V CA -0.394 61.724 62.300 -0.304 0.000 0.887 232 V CB 1.867 33.489 31.823 -0.336 0.000 0.991 232 V HN 0.476 nan 8.190 nan 0.000 0.434 233 I N 6.768 126.990 120.570 -0.580 0.000 2.433 233 I HA 0.375 4.545 4.170 0.001 0.000 0.292 233 I C -1.118 174.601 176.117 -0.664 0.000 1.001 233 I CA -0.481 60.444 61.300 -0.624 0.000 1.119 233 I CB 1.774 39.283 38.000 -0.818 0.000 1.289 233 I HN 0.622 nan 8.210 nan 0.000 0.438 234 Y N 4.539 124.732 120.300 -0.178 0.000 2.535 234 Y HA 0.254 4.804 4.550 0.001 0.000 0.349 234 Y C 1.528 177.522 175.900 0.157 0.000 0.992 234 Y CA -0.347 57.736 58.100 -0.028 0.000 1.248 234 Y CB 1.029 39.376 38.460 -0.188 0.000 1.124 234 Y HN 0.730 nan 8.280 nan 0.000 0.520 235 G N 2.272 111.219 108.800 0.245 0.000 2.422 235 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 235 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 235 G C 0.677 175.768 174.900 0.319 0.000 1.140 235 G CA 0.955 46.201 45.100 0.243 0.000 0.775 235 G HN 0.702 nan 8.290 nan 0.000 0.545 236 N N -1.570 117.168 118.700 0.064 0.000 2.330 236 N HA 0.104 4.844 4.740 0.001 0.000 0.249 236 N C 0.368 175.812 175.510 -0.110 0.000 1.413 236 N CA -0.321 52.764 53.050 0.059 0.000 0.817 236 N CB -0.753 37.774 38.487 0.066 0.000 1.362 236 N HN 0.237 nan 8.380 nan 0.000 0.499 237 H N -0.116 119.028 119.070 0.122 0.000 2.502 237 H HA 0.381 4.937 4.556 0.000 0.000 0.283 237 H C 1.943 177.317 175.328 0.076 0.000 1.015 237 H CA 1.401 57.490 56.048 0.069 0.000 1.298 237 H CB 0.355 30.125 29.762 0.012 0.000 1.411 237 H HN 0.501 nan 8.280 nan 0.000 0.556 238 A N 0.671 123.603 122.820 0.187 0.000 1.872 238 A HA -0.078 4.243 4.320 0.001 0.000 0.214 238 A C 2.180 179.903 177.584 0.230 0.000 1.187 238 A CA 1.230 53.386 52.037 0.198 0.000 0.614 238 A CB -0.526 18.597 19.000 0.205 0.000 0.826 238 A HN 0.345 nan 8.150 nan 0.000 0.442 239 I N -0.349 120.321 120.570 0.166 0.000 2.394 239 I HA -0.149 4.021 4.170 0.001 0.000 0.251 239 I C 2.361 178.457 176.117 -0.036 0.000 1.136 239 I CA 1.231 62.475 61.300 -0.093 0.000 1.425 239 I CB -0.242 37.626 38.000 -0.220 0.000 1.079 239 I HN 0.229 nan 8.210 nan 0.000 0.425 240 R N 0.085 120.598 120.500 0.022 0.000 2.066 240 R HA -0.039 4.301 4.340 0.001 0.000 0.232 240 R C 2.363 178.671 176.300 0.013 0.000 1.131 240 R CA 1.387 57.494 56.100 0.011 0.000 0.955 240 R CB -0.631 29.668 30.300 -0.001 0.000 0.851 240 R HN 0.435 nan 8.270 nan 0.000 0.432 241 A N 1.155 124.000 122.820 0.042 0.000 1.902 241 A HA -0.150 4.170 4.320 0.001 0.000 0.217 241 A C 2.345 179.935 177.584 0.010 0.000 1.181 241 A CA 1.786 53.845 52.037 0.036 0.000 0.623 241 A CB -0.763 18.273 19.000 0.059 0.000 0.818 241 A HN 0.415 nan 8.150 nan 0.000 0.443 242 A N -0.611 122.223 122.820 0.023 0.000 1.858 242 A HA -0.038 4.282 4.320 0.001 0.000 0.216 242 A C 2.250 179.788 177.584 -0.075 0.000 1.190 242 A CA 1.868 53.902 52.037 -0.004 0.000 0.617 242 A CB -1.085 17.942 19.000 0.046 0.000 0.827 242 A HN 0.415 nan 8.150 nan 0.000 0.443 243 V N -0.018 119.847 119.914 -0.083 0.000 2.332 243 V HA -0.215 3.905 4.120 0.001 0.000 0.248 243 V C 2.808 178.843 176.094 -0.099 0.000 1.055 243 V CA 2.084 64.321 62.300 -0.105 0.000 1.038 243 V CB -1.414 30.362 31.823 -0.078 0.000 0.651 243 V HN 0.646 nan 8.190 nan 0.000 0.450 244 G N -0.680 108.083 108.800 -0.061 0.000 2.440 244 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 244 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 244 G C 1.700 176.557 174.900 -0.072 0.000 1.154 244 G CA 1.070 46.140 45.100 -0.050 0.000 0.767 244 G HN 0.627 nan 8.290 nan 0.000 0.552 245 A N -0.259 122.512 122.820 -0.082 0.000 1.970 245 A HA 0.289 4.609 4.320 0.001 0.000 0.216 245 A C 2.539 180.016 177.584 -0.179 0.000 1.170 245 A CA 1.348 53.328 52.037 -0.095 0.000 0.645 245 A CB -0.313 18.649 19.000 -0.064 0.000 0.816 245 A HN 0.214 nan 8.150 nan 0.000 0.447 246 V N -0.036 119.713 119.914 -0.274 0.000 2.358 246 V HA -0.215 3.905 4.120 0.001 0.000 0.246 246 V C 2.601 178.269 176.094 -0.710 0.000 1.047 246 V CA 2.181 64.129 62.300 -0.588 0.000 1.035 246 V CB -0.724 30.708 31.823 -0.652 0.000 0.658 246 V HN 0.613 nan 8.190 nan 0.000 0.452 247 R N -0.205 120.069 120.500 -0.376 0.000 2.091 247 R HA -0.223 4.118 4.340 0.001 0.000 0.238 247 R C 2.400 178.653 176.300 -0.078 0.000 1.136 247 R CA 2.063 58.052 56.100 -0.185 0.000 0.959 247 R CB -0.185 30.059 30.300 -0.092 0.000 0.856 247 R HN 0.661 nan 8.270 nan 0.000 0.437 248 E N -0.392 119.758 120.200 -0.084 0.000 2.072 248 E HA -0.147 4.204 4.350 0.001 0.000 0.190 248 E C 1.873 178.477 176.600 0.007 0.000 0.982 248 E CA 1.078 57.464 56.400 -0.024 0.000 0.803 248 E CB 0.059 29.743 29.700 -0.026 0.000 0.755 248 E HN 0.218 nan 8.360 nan 0.000 0.453 249 V N 0.425 120.324 119.914 -0.025 0.000 2.407 249 V HA -0.205 3.916 4.120 0.001 0.000 0.248 249 V C 1.907 178.127 176.094 0.210 0.000 1.055 249 V CA 1.548 63.880 62.300 0.054 0.000 1.049 249 V CB -0.542 31.296 31.823 0.024 0.000 0.662 249 V HN 0.299 nan 8.190 nan 0.000 0.455 250 F N 1.125 121.075 119.950 -0.001 0.000 2.134 250 F HA -0.009 4.518 4.527 0.000 0.000 0.299 250 F C 2.568 178.367 175.800 -0.001 0.000 1.097 250 F CA 1.111 59.110 58.000 -0.002 0.000 1.264 250 F CB -1.672 37.325 39.000 -0.005 0.000 1.001 250 F HN 0.286 nan 8.300 nan 0.000 0.479 251 A N 0.128 123.070 122.820 0.202 0.000 1.898 251 A HA -0.163 4.157 4.320 0.001 0.000 0.216 251 A C 2.389 180.020 177.584 0.078 0.000 1.181 251 A CA 1.239 53.341 52.037 0.109 0.000 0.620 251 A CB -0.600 18.444 19.000 0.073 0.000 0.819 251 A HN 0.278 nan 8.150 nan 0.000 0.442 252 R N -0.872 119.674 120.500 0.077 0.000 2.081 252 R HA -0.092 4.248 4.340 0.001 0.000 0.235 252 R C 1.827 178.159 176.300 0.053 0.000 1.131 252 R CA 1.467 57.600 56.100 0.055 0.000 0.960 252 R CB -0.503 29.825 30.300 0.047 0.000 0.856 252 R HN 0.453 nan 8.270 nan 0.000 0.436 253 I N 0.692 121.306 120.570 0.073 0.000 2.286 253 I HA -0.242 3.928 4.170 0.001 0.000 0.248 253 I C 2.376 178.508 176.117 0.025 0.000 1.115 253 I CA 1.414 62.744 61.300 0.050 0.000 1.392 253 I CB -0.386 37.651 38.000 0.061 0.000 1.065 253 I HN 0.014 nan 8.210 nan 0.000 0.418 254 R N -0.177 120.340 120.500 0.029 0.000 2.115 254 R HA -0.029 4.311 4.340 0.001 0.000 0.226 254 R C 2.395 178.702 176.300 0.013 0.000 1.100 254 R CA 0.886 56.992 56.100 0.010 0.000 0.980 254 R CB -0.480 29.826 30.300 0.010 0.000 0.875 254 R HN 0.333 nan 8.270 nan 0.000 0.445 255 R N 0.624 121.137 120.500 0.021 0.000 2.073 255 R HA -0.081 4.259 4.340 0.001 0.000 0.229 255 R C 1.012 177.320 176.300 0.014 0.000 1.120 255 R CA 1.614 57.724 56.100 0.017 0.000 0.967 255 R CB 0.058 30.371 30.300 0.022 0.000 0.862 255 R HN 0.048 nan 8.270 nan 0.000 0.436 256 D N -0.799 119.611 120.400 0.016 0.000 2.347 256 D HA 0.064 4.704 4.640 0.001 0.000 0.215 256 D C 0.648 176.953 176.300 0.008 0.000 0.976 256 D CA 1.129 55.137 54.000 0.013 0.000 0.884 256 D CB 0.221 41.031 40.800 0.016 0.000 0.915 256 D HN 0.473 nan 8.370 nan 0.000 0.526 257 G N -0.058 108.745 108.800 0.006 0.000 2.298 257 G HA2 0.077 4.037 3.960 0.001 0.000 0.287 257 G HA3 0.077 4.037 3.960 0.001 0.000 0.287 257 G C 0.616 175.516 174.900 -0.000 0.000 1.075 257 G CA 0.491 45.591 45.100 -0.000 0.000 0.960 257 G HN 0.783 nan 8.290 nan 0.000 0.502 258 G N -1.628 107.173 108.800 0.003 0.000 2.369 258 G HA2 0.471 4.431 3.960 0.001 0.000 0.293 258 G HA3 0.471 4.431 3.960 0.001 0.000 0.293 258 G C 0.150 175.058 174.900 0.012 0.000 1.301 258 G CA -0.030 45.072 45.100 0.003 0.000 0.913 258 G HN 1.572 nan 8.290 nan 0.000 0.540 259 I N -1.747 118.830 120.570 0.013 0.000 4.025 259 I HA 0.463 4.633 4.170 0.001 0.000 0.336 259 I C 1.885 178.012 176.117 0.017 0.000 1.390 259 I CA 0.145 61.457 61.300 0.020 0.000 1.099 259 I CB 0.486 38.499 38.000 0.022 0.000 1.049 259 I HN 0.555 nan 8.210 nan 0.000 0.394 260 R N 1.340 121.847 120.500 0.013 0.000 2.127 260 R HA -0.189 4.151 4.340 0.001 0.000 0.238 260 R C 1.579 177.886 176.300 0.012 0.000 1.134 260 R CA 1.875 57.982 56.100 0.010 0.000 0.975 260 R CB 0.140 30.445 30.300 0.008 0.000 0.865 260 R HN 0.391 nan 8.270 nan 0.000 0.447 261 E N -0.532 119.676 120.200 0.014 0.000 2.127 261 E HA -0.070 4.280 4.350 0.001 0.000 0.191 261 E C 1.848 178.458 176.600 0.017 0.000 0.964 261 E CA 1.206 57.614 56.400 0.014 0.000 0.832 261 E CB 0.185 29.894 29.700 0.015 0.000 0.790 261 E HN 0.311 nan 8.360 nan 0.000 0.465 262 V N -0.770 119.158 119.914 0.022 0.000 2.871 262 V HA -0.111 4.010 4.120 0.001 0.000 0.256 262 V C 1.819 177.927 176.094 0.024 0.000 1.082 262 V CA 1.846 64.162 62.300 0.026 0.000 1.105 262 V CB -0.491 31.355 31.823 0.038 0.000 0.713 262 V HN 0.069 nan 8.190 nan 0.000 0.473 263 D N 1.658 122.071 120.400 0.022 0.000 2.104 263 D HA -0.185 4.455 4.640 0.001 0.000 0.194 263 D C 2.153 178.462 176.300 0.015 0.000 0.994 263 D CA 1.990 56.002 54.000 0.020 0.000 0.830 263 D CB -0.244 40.565 40.800 0.016 0.000 0.959 263 D HN 0.513 nan 8.370 nan 0.000 0.452 264 A N 0.371 123.199 122.820 0.013 0.000 1.917 264 A HA -0.077 4.244 4.320 0.001 0.000 0.219 264 A C 2.361 179.951 177.584 0.009 0.000 1.182 264 A CA 2.360 54.403 52.037 0.010 0.000 0.633 264 A CB -1.120 17.885 19.000 0.008 0.000 0.819 264 A HN 0.373 nan 8.150 nan 0.000 0.448 265 A N -0.565 122.261 122.820 0.010 0.000 1.929 265 A HA 0.248 4.568 4.320 0.001 0.000 0.216 265 A C 1.203 178.793 177.584 0.009 0.000 1.176 265 A CA 0.345 52.387 52.037 0.009 0.000 0.628 265 A CB -0.482 18.524 19.000 0.009 0.000 0.816 265 A HN 0.464 nan 8.150 nan 0.000 0.444 266 L N 0.251 121.482 121.223 0.012 0.000 2.482 266 L HA 0.148 4.488 4.340 0.001 0.000 0.273 266 L C -2.066 174.810 176.870 0.010 0.000 1.228 266 L CA -1.623 53.225 54.840 0.012 0.000 0.827 266 L CB -0.241 41.829 42.059 0.019 0.000 1.099 266 L HN 0.101 nan 8.230 nan 0.000 0.494 267 P HA 0.050 nan 4.420 nan 0.000 0.272 267 P C -0.699 176.607 177.300 0.010 0.000 1.223 267 P CA -0.323 62.782 63.100 0.008 0.000 0.784 267 P CB 0.726 32.431 31.700 0.008 0.000 0.923 268 S N 0.468 116.174 115.700 0.009 0.000 2.614 268 S HA 0.103 4.573 4.470 0.001 0.000 0.265 268 S C 1.297 175.903 174.600 0.010 0.000 1.303 268 S CA -0.628 57.578 58.200 0.009 0.000 1.000 268 S CB 0.297 63.501 63.200 0.008 0.000 0.935 268 S HN 0.154 nan 8.310 nan 0.000 0.551 269 V N 2.021 121.941 119.914 0.011 0.000 2.332 269 V HA -0.169 3.951 4.120 0.001 0.000 0.248 269 V C 2.826 178.925 176.094 0.009 0.000 1.055 269 V CA 2.195 64.501 62.300 0.011 0.000 1.038 269 V CB -1.034 30.796 31.823 0.010 0.000 0.651 269 V HN 1.030 nan 8.190 nan 0.000 0.450 270 K N 0.547 120.952 120.400 0.007 0.000 2.103 270 K HA -0.260 4.061 4.320 0.001 0.000 0.207 270 K C 1.954 178.558 176.600 0.006 0.000 1.048 270 K CA 2.073 58.364 56.287 0.006 0.000 0.930 270 K CB -0.212 32.292 32.500 0.005 0.000 0.716 270 K HN 0.603 nan 8.250 nan 0.000 0.444 271 E N 0.293 120.497 120.200 0.006 0.000 2.106 271 E HA -0.130 4.220 4.350 0.001 0.000 0.192 271 E C 2.156 178.760 176.600 0.006 0.000 0.984 271 E CA 1.327 57.731 56.400 0.006 0.000 0.806 271 E CB -0.107 29.597 29.700 0.006 0.000 0.750 271 E HN 0.385 nan 8.360 nan 0.000 0.458 272 I N 0.770 121.344 120.570 0.007 0.000 2.252 272 I HA -0.245 3.925 4.170 0.001 0.000 0.245 272 I C 2.296 178.417 176.117 0.006 0.000 1.102 272 I CA 0.908 62.212 61.300 0.007 0.000 1.385 272 I CB -0.214 37.791 38.000 0.009 0.000 1.064 272 I HN 0.082 nan 8.210 nan 0.000 0.414 273 I N 0.735 121.309 120.570 0.007 0.000 2.335 273 I HA -0.299 3.871 4.170 0.001 0.000 0.251 273 I C 2.653 178.774 176.117 0.007 0.000 1.129 273 I CA 1.470 62.774 61.300 0.007 0.000 1.402 273 I CB -0.335 37.669 38.000 0.007 0.000 1.069 273 I HN 0.328 nan 8.210 nan 0.000 0.424 274 E N 1.235 121.438 120.200 0.006 0.000 2.106 274 E HA -0.191 4.159 4.350 0.001 0.000 0.192 274 E C 2.336 178.940 176.600 0.007 0.000 0.984 274 E CA 0.898 57.301 56.400 0.006 0.000 0.806 274 E CB 0.031 29.734 29.700 0.006 0.000 0.750 274 E HN 0.477 nan 8.360 nan 0.000 0.458 275 L N 0.609 121.835 121.223 0.006 0.000 2.275 275 L HA -0.149 4.191 4.340 0.001 0.000 0.215 275 L C 2.314 179.187 176.870 0.005 0.000 1.119 275 L CA 0.898 55.741 54.840 0.005 0.000 0.790 275 L CB -0.102 41.959 42.059 0.004 0.000 0.919 275 L HN 0.184 nan 8.230 nan 0.000 0.443 276 Q N -0.340 119.463 119.800 0.005 0.000 2.482 276 Q HA 0.028 4.369 4.340 0.001 0.000 0.209 276 Q C 1.201 177.205 176.000 0.007 0.000 0.961 276 Q CA 0.562 56.368 55.803 0.005 0.000 0.945 276 Q CB 0.299 29.041 28.738 0.005 0.000 1.012 276 Q HN 0.572 nan 8.270 nan 0.000 0.515 277 G N 1.413 110.218 108.800 0.009 0.000 2.142 277 G HA2 -0.290 3.670 3.960 0.001 0.000 0.225 277 G HA3 -0.290 3.670 3.960 0.001 0.000 0.225 277 G C 0.224 175.132 174.900 0.012 0.000 1.015 277 G CA 0.353 45.460 45.100 0.011 0.000 0.716 277 G HN 0.459 nan 8.290 nan 0.000 0.508 278 D N -0.033 120.374 120.400 0.011 0.000 2.133 278 D HA -0.104 4.536 4.640 0.001 0.000 0.195 278 D C 2.163 178.470 176.300 0.012 0.000 0.997 278 D CA 1.705 55.712 54.000 0.011 0.000 0.840 278 D CB 0.122 40.927 40.800 0.009 0.000 0.947 278 D HN 0.495 nan 8.370 nan 0.000 0.452 279 E N 0.067 120.273 120.200 0.011 0.000 2.049 279 E HA -0.247 4.103 4.350 0.001 0.000 0.198 279 E C 2.250 178.860 176.600 0.016 0.000 1.007 279 E CA 0.894 57.300 56.400 0.011 0.000 0.809 279 E CB -0.279 29.427 29.700 0.010 0.000 0.749 279 E HN 0.331 nan 8.360 nan 0.000 0.450 280 R N 0.479 120.991 120.500 0.019 0.000 2.083 280 R HA -0.135 4.205 4.340 0.001 0.000 0.237 280 R C 2.514 178.835 176.300 0.034 0.000 1.137 280 R CA 1.850 57.967 56.100 0.027 0.000 0.951 280 R CB -0.336 29.980 30.300 0.027 0.000 0.851 280 R HN 0.167 nan 8.270 nan 0.000 0.434 281 M N 0.279 119.897 119.600 0.029 0.000 2.149 281 M HA -0.204 4.276 4.480 0.001 0.000 0.261 281 M C 2.045 178.365 176.300 0.032 0.000 1.064 281 M CA 1.738 57.058 55.300 0.033 0.000 1.102 281 M CB -0.040 32.575 32.600 0.024 0.000 1.369 281 M HN 0.158 nan 8.290 nan 0.000 0.408 282 R N -0.161 120.351 120.500 0.021 0.000 2.115 282 R HA -0.064 4.276 4.340 0.001 0.000 0.230 282 R C 2.262 178.567 176.300 0.008 0.000 1.111 282 R CA 1.272 57.380 56.100 0.013 0.000 0.976 282 R CB -0.465 29.838 30.300 0.006 0.000 0.870 282 R HN 0.495 nan 8.270 nan 0.000 0.445 283 A N 0.608 123.436 122.820 0.014 0.000 1.898 283 A HA -0.094 4.226 4.320 0.001 0.000 0.216 283 A C 2.317 179.908 177.584 0.012 0.000 1.181 283 A CA 1.172 53.211 52.037 0.004 0.000 0.620 283 A CB -0.471 18.539 19.000 0.017 0.000 0.819 283 A HN 0.101 nan 8.150 nan 0.000 0.442 284 V N 0.318 120.277 119.914 0.075 0.000 2.295 284 V HA -0.277 3.843 4.120 0.001 0.000 0.246 284 V C 2.457 178.626 176.094 0.124 0.000 1.049 284 V CA 2.334 64.740 62.300 0.177 0.000 1.024 284 V CB -0.822 31.107 31.823 0.178 0.000 0.648 284 V HN 0.635 nan 8.190 nan 0.000 0.447 285 E N 0.207 120.445 120.200 0.063 0.000 2.077 285 E HA -0.212 4.138 4.350 0.001 0.000 0.193 285 E C 2.322 178.917 176.600 -0.010 0.000 0.989 285 E CA 1.346 57.769 56.400 0.038 0.000 0.800 285 E CB -0.339 29.375 29.700 0.023 0.000 0.746 285 E HN 0.601 nan 8.360 nan 0.000 0.452 286 A N 1.913 124.711 122.820 -0.037 0.000 1.933 286 A HA -0.174 4.146 4.320 0.001 0.000 0.218 286 A C 2.023 179.514 177.584 -0.154 0.000 1.175 286 A CA 1.222 53.216 52.037 -0.073 0.000 0.628 286 A CB -0.312 18.650 19.000 -0.063 0.000 0.814 286 A HN 0.116 nan 8.150 nan 0.000 0.444 287 R N -2.456 117.877 120.500 -0.278 0.000 2.280 287 R HA 0.140 4.480 4.340 0.001 0.000 0.195 287 R C 0.475 176.293 176.300 -0.803 0.000 0.935 287 R CA 0.804 56.559 56.100 -0.575 0.000 1.033 287 R CB -0.234 29.598 30.300 -0.781 0.000 0.964 287 R HN 0.681 nan 8.270 nan 0.000 0.489 288 Y N -0.089 120.211 120.300 0.000 0.000 2.448 288 Y HA 0.337 4.887 4.550 0.001 0.000 0.257 288 Y C 0.772 176.672 175.900 -0.000 0.000 1.089 288 Y CA -0.497 57.603 58.100 0.000 0.000 1.245 288 Y CB 1.019 39.479 38.460 -0.000 0.000 1.282 288 Y HN -0.151 nan 8.280 nan 0.000 0.529 289 L N 3.180 124.453 121.223 0.082 0.000 2.295 289 L HA 0.303 4.643 4.340 0.001 0.000 0.288 289 L C -0.573 176.314 176.870 0.029 0.000 1.079 289 L CA 0.303 55.178 54.840 0.059 0.000 0.830 289 L CB 0.318 42.401 42.059 0.041 0.000 1.200 289 L HN 0.195 nan 8.230 nan 0.000 0.438 290 K N 0.000 120.420 120.400 0.033 0.000 2.780 290 K HA 0.000 4.320 4.320 0.001 0.000 0.191 290 K CA 0.000 56.298 56.287 0.018 0.000 0.838 290 K CB 0.000 32.512 32.500 0.020 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543