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 2wpj_1_S DATA FIRST_RESID 16 DATA SEQUENCE VVGGEDAKPG QFPWQVVLNG KXVDAFcGGS IVNEKWIVTA AHcVEVKITV DATA SEQUENCE AXXGEHNIEE TEHTEQKRNV IRIIPHHNFN AATYNHDIAL LELDEPLVLN DATA SEQUENCE SYVTPICIAD YTNIFLKFGS GYVSGWGRVF XHKGRSALVL QYLRVPLVDR DATA SEQUENCE ATcLRSTKFT ITNNMFcAFH EGRDScQGDS GGPHVTEVEG TSFLTGIISW DATA SEQUENCE GEXEcMKGKY GIYTKVSRYV NWIKEKTKLT 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.009 176.094 -0.141 0.000 1.182 16 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 16 V CB 0.000 31.752 31.823 -0.118 0.000 1.184 17 V N 3.225 123.071 119.914 -0.113 0.000 2.439 17 V HA 0.738 4.873 4.120 0.026 0.000 0.282 17 V C 1.302 177.308 176.094 -0.147 0.000 1.039 17 V CA 0.840 63.042 62.300 -0.164 0.000 0.913 17 V CB 1.150 32.929 31.823 -0.073 0.000 0.983 17 V HN 1.625 nan 8.190 nan 0.000 0.460 18 G N 3.485 112.165 108.800 -0.200 0.000 2.153 18 G HA2 -0.166 3.810 3.960 0.026 0.000 0.252 18 G HA3 -0.166 3.810 3.960 0.026 0.000 0.252 18 G C 0.509 175.303 174.900 -0.177 0.000 0.994 18 G CA 0.315 45.316 45.100 -0.165 0.000 0.698 18 G HN 1.292 nan 8.290 nan 0.000 0.521 19 G N -1.112 107.567 108.800 -0.202 0.000 2.641 19 G HA2 0.720 4.695 3.960 0.026 0.000 0.239 19 G HA3 0.720 4.695 3.960 0.026 0.000 0.239 19 G C -0.222 174.511 174.900 -0.279 0.000 1.402 19 G CA -0.046 44.902 45.100 -0.252 0.000 1.046 19 G HN 0.497 nan 8.290 nan 0.000 0.565 20 E N -0.971 118.990 120.200 -0.398 0.000 2.429 20 E HA 0.269 4.634 4.350 0.026 0.000 0.276 20 E C -1.661 174.838 176.600 -0.167 0.000 0.953 20 E CA -0.861 55.369 56.400 -0.283 0.000 0.787 20 E CB 1.858 31.377 29.700 -0.303 0.000 1.307 20 E HN 0.259 nan 8.360 nan 0.000 0.458 21 D N 1.220 121.620 120.400 -0.001 0.000 2.425 21 D HA 0.267 4.923 4.640 0.026 0.000 0.247 21 D C -0.349 176.151 176.300 0.332 0.000 1.147 21 D CA 0.140 54.204 54.000 0.106 0.000 0.879 21 D CB 0.934 41.796 40.800 0.103 0.000 1.179 21 D HN 0.466 nan 8.370 nan 0.000 0.456 22 A N 3.189 126.240 122.820 0.385 0.000 2.332 22 A HA 0.256 4.591 4.320 0.026 0.000 0.258 22 A C 0.542 178.347 177.584 0.368 0.000 1.087 22 A CA -0.311 52.000 52.037 0.457 0.000 0.802 22 A CB 0.488 19.755 19.000 0.445 0.000 1.042 22 A HN 0.459 nan 8.150 nan 0.000 0.489 23 K N 0.852 121.340 120.400 0.147 0.000 2.098 23 K HA 0.402 4.737 4.320 0.026 0.000 0.261 23 K C -2.624 173.910 176.600 -0.110 0.000 0.987 23 K CA -1.651 54.654 56.287 0.030 0.000 0.916 23 K CB 0.621 33.079 32.500 -0.071 0.000 1.039 23 K HN 0.380 nan 8.250 nan 0.000 0.455 24 P HA -0.045 nan 4.420 nan 0.000 0.265 24 P C 0.347 177.600 177.300 -0.078 0.000 1.193 24 P CA 0.815 63.682 63.100 -0.387 0.000 0.765 24 P CB 0.501 31.986 31.700 -0.359 0.000 0.823 25 G N 2.223 111.038 108.800 0.025 0.000 2.184 25 G HA2 -0.354 3.621 3.960 0.026 0.000 0.264 25 G HA3 -0.354 3.621 3.960 0.026 0.000 0.264 25 G C 1.062 175.740 174.900 -0.370 0.000 0.975 25 G CA 0.523 45.522 45.100 -0.169 0.000 0.642 25 G HN 0.583 nan 8.290 nan 0.000 0.536 26 Q N -0.982 118.571 119.800 -0.413 0.000 2.172 26 Q HA 0.223 4.579 4.340 0.026 0.000 0.200 26 Q C 0.326 175.564 176.000 -1.270 0.000 0.964 26 Q CA 0.800 56.127 55.803 -0.794 0.000 0.855 26 Q CB 0.036 28.271 28.738 -0.839 0.000 0.918 26 Q HN 0.593 nan 8.270 nan 0.000 0.444 27 F N 0.599 120.183 119.950 -0.611 0.000 2.531 27 F HA 0.331 4.873 4.527 0.026 0.000 0.333 27 F C -1.876 173.261 175.800 -1.105 0.000 1.292 27 F CA -1.945 55.392 58.000 -1.106 0.000 1.184 27 F CB 1.603 40.221 39.000 -0.637 0.000 1.426 27 F HN 0.052 nan 8.300 nan 0.000 0.559 28 P HA -0.114 nan 4.420 nan 0.000 0.234 28 P C 0.666 177.852 177.300 -0.190 0.000 1.167 28 P CA 0.980 63.823 63.100 -0.428 0.000 0.763 28 P CB -0.190 31.336 31.700 -0.290 0.000 0.835 29 W N -0.774 120.592 121.300 0.109 0.000 3.114 29 W HA 0.389 5.063 4.660 0.024 0.000 0.279 29 W C 0.688 177.285 176.519 0.131 0.000 1.277 29 W CA -0.509 56.897 57.345 0.101 0.000 1.630 29 W CB -1.280 28.228 29.460 0.079 0.000 1.087 29 W HN -0.150 nan 8.180 nan 0.000 0.637 30 Q N 2.973 122.783 119.800 0.016 0.000 2.313 30 Q HA 0.342 4.697 4.340 0.026 0.000 0.266 30 Q C -0.196 175.937 176.000 0.223 0.000 0.989 30 Q CA -0.239 55.654 55.803 0.151 0.000 0.890 30 Q CB 1.162 29.920 28.738 0.033 0.000 1.200 30 Q HN 0.225 nan 8.270 nan 0.000 0.396 31 V N 1.718 121.776 119.914 0.239 0.000 3.046 31 V HA 0.854 4.989 4.120 0.026 0.000 0.316 31 V C -0.995 175.234 176.094 0.224 0.000 1.104 31 V CA -1.020 61.399 62.300 0.199 0.000 1.006 31 V CB 1.829 33.718 31.823 0.110 0.000 1.058 31 V HN 0.610 nan 8.190 nan 0.000 0.440 32 V N 3.097 123.041 119.914 0.050 0.000 2.667 32 V HA 0.646 4.782 4.120 0.026 0.000 0.308 32 V C -0.637 175.368 176.094 -0.147 0.000 1.048 32 V CA -0.734 61.516 62.300 -0.084 0.000 0.928 32 V CB 1.717 33.261 31.823 -0.465 0.000 1.004 32 V HN 0.886 nan 8.190 nan 0.000 0.444 33 L N 5.727 126.801 121.223 -0.249 0.000 2.329 33 L HA 0.659 5.014 4.340 0.026 0.000 0.279 33 L C -0.612 176.147 176.870 -0.184 0.000 1.014 33 L CA -0.685 53.985 54.840 -0.283 0.000 0.814 33 L CB 1.874 43.575 42.059 -0.597 0.000 1.257 33 L HN 0.616 nan 8.230 nan 0.000 0.424 34 N N 1.431 120.187 118.700 0.094 0.000 2.272 34 N HA 0.782 5.537 4.740 0.026 0.000 0.305 34 N C -0.087 175.615 175.510 0.320 0.000 1.103 34 N CA -0.275 52.913 53.050 0.231 0.000 0.791 34 N CB 2.719 41.242 38.487 0.060 0.000 1.356 34 N HN 0.830 nan 8.380 nan 0.000 0.486 35 G N -0.027 108.910 108.800 0.228 0.000 2.899 35 G HA2 0.143 4.118 3.960 0.026 0.000 0.137 35 G HA3 0.143 4.118 3.960 0.026 0.000 0.137 35 G C -0.716 174.152 174.900 -0.055 0.000 1.198 35 G CA -0.342 44.779 45.100 0.035 0.000 1.126 35 G HN 0.479 nan 8.290 nan 0.000 0.589 39 D N 2.827 123.285 120.400 0.097 0.000 2.304 39 D HA 0.638 5.293 4.640 0.026 0.000 0.247 39 D C 0.741 177.122 176.300 0.135 0.000 1.089 39 D CA 1.041 55.104 54.000 0.104 0.000 0.910 39 D CB 1.506 42.323 40.800 0.028 0.000 1.199 39 D HN 1.528 nan 8.370 nan 0.000 0.426 40 A N 2.970 125.833 122.820 0.071 0.000 2.511 40 A HA -0.225 4.111 4.320 0.026 0.000 0.297 40 A C 0.714 178.344 177.584 0.076 0.000 1.476 40 A CA 1.416 53.444 52.037 -0.014 0.000 0.757 40 A CB -2.332 16.629 19.000 -0.064 0.000 1.072 40 A HN 0.645 nan 8.150 nan 0.000 0.413 41 F N -2.666 117.292 119.950 0.013 0.000 2.754 41 F HA 0.562 5.107 4.527 0.030 0.000 0.297 41 F C 0.721 176.549 175.800 0.047 0.000 1.122 41 F CA -0.285 57.735 58.000 0.033 0.000 1.400 41 F CB -0.151 38.864 39.000 0.024 0.000 1.117 41 F HN 0.379 nan 8.300 nan 0.000 0.587 42 c N -0.111 118.104 118.600 -0.641 0.000 3.321 42 c HA 0.778 5.364 4.570 0.026 0.000 0.329 42 c C 0.609 174.533 174.090 -0.278 0.000 1.394 42 c CA -0.544 55.537 56.329 -0.414 0.000 1.291 42 c CB 1.224 43.394 42.510 -0.566 0.000 1.606 42 c HN 0.630 nan 8.230 nan 0.000 0.463 43 G N -0.444 108.289 108.800 -0.111 0.000 2.820 43 G HA2 0.859 4.834 3.960 0.026 0.000 0.291 43 G HA3 0.859 4.834 3.960 0.026 0.000 0.291 43 G C -0.449 174.447 174.900 -0.007 0.000 1.323 43 G CA 0.092 45.200 45.100 0.014 0.000 1.055 43 G HN 1.450 nan 8.290 nan 0.000 0.520 44 G N -1.832 107.012 108.800 0.074 0.000 2.559 44 G HA2 0.541 4.516 3.960 0.026 0.000 0.291 44 G HA3 0.541 4.516 3.960 0.026 0.000 0.291 44 G C -1.436 173.561 174.900 0.161 0.000 1.424 44 G CA -0.236 44.918 45.100 0.090 0.000 0.786 44 G HN 0.884 nan 8.290 nan 0.000 0.485 45 S N -0.701 115.108 115.700 0.181 0.000 2.536 45 S HA 0.544 5.030 4.470 0.026 0.000 0.287 45 S C -0.195 174.534 174.600 0.216 0.000 1.101 45 S CA -0.484 57.866 58.200 0.250 0.000 0.950 45 S CB 1.524 64.874 63.200 0.249 0.000 1.056 45 S HN 0.567 nan 8.310 nan 0.000 0.481 46 I N 2.886 123.605 120.570 0.248 0.000 2.517 46 I HA 0.050 4.236 4.170 0.026 0.000 0.285 46 I C 1.004 177.227 176.117 0.176 0.000 1.106 46 I CA -0.003 61.419 61.300 0.203 0.000 1.402 46 I CB 0.670 38.795 38.000 0.208 0.000 1.399 46 I HN 0.460 nan 8.210 nan 0.000 0.535 47 V N 5.909 125.925 119.914 0.169 0.000 2.426 47 V HA -0.021 4.114 4.120 0.026 0.000 0.242 47 V C 0.384 176.553 176.094 0.125 0.000 1.036 47 V CA 1.346 63.726 62.300 0.133 0.000 1.044 47 V CB -0.568 31.338 31.823 0.139 0.000 0.688 47 V HN 1.023 nan 8.190 nan 0.000 0.462 48 N N -1.736 117.065 118.700 0.168 0.000 3.364 48 N HA 0.141 4.897 4.740 0.026 0.000 0.294 48 N C 0.097 175.692 175.510 0.142 0.000 1.562 48 N CA -0.494 52.643 53.050 0.145 0.000 0.862 48 N CB 0.518 39.093 38.487 0.147 0.000 1.691 48 N HN -0.132 nan 8.380 nan 0.000 0.572 49 E N -0.458 119.808 120.200 0.110 0.000 2.267 49 E HA -0.062 4.304 4.350 0.026 0.000 0.197 49 E C 0.460 177.086 176.600 0.044 0.000 0.998 49 E CA 1.242 57.686 56.400 0.074 0.000 0.830 49 E CB 0.001 29.735 29.700 0.056 0.000 0.751 49 E HN 0.387 nan 8.360 nan 0.000 0.491 50 K N -1.327 119.110 120.400 0.061 0.000 2.374 50 K HA 0.132 4.467 4.320 0.026 0.000 0.202 50 K C -0.732 175.670 176.600 -0.330 0.000 1.040 50 K CA 0.048 56.264 56.287 -0.119 0.000 1.085 50 K CB 0.689 33.099 32.500 -0.150 0.000 0.873 50 K HN 0.069 nan 8.250 nan 0.000 0.539 51 W N 0.832 122.140 121.300 0.012 0.000 2.998 51 W HA 0.433 5.105 4.660 0.021 0.000 0.335 51 W C -0.513 176.022 176.519 0.026 0.000 1.110 51 W CA -0.672 56.677 57.345 0.007 0.000 1.230 51 W CB 1.115 30.567 29.460 -0.014 0.000 1.405 51 W HN -0.288 nan 8.180 nan 0.000 0.493 52 I N 3.287 124.016 120.570 0.265 0.000 2.530 52 I HA 0.445 4.630 4.170 0.026 0.000 0.297 52 I C -0.616 175.628 176.117 0.212 0.000 1.011 52 I CA -1.245 60.170 61.300 0.193 0.000 1.107 52 I CB 1.400 39.470 38.000 0.117 0.000 1.285 52 I HN 0.130 nan 8.210 nan 0.000 0.436 53 V N 5.504 125.524 119.914 0.177 0.000 2.435 53 V HA 0.735 4.870 4.120 0.026 0.000 0.290 53 V C -0.114 176.057 176.094 0.128 0.000 1.030 53 V CA 0.238 62.639 62.300 0.167 0.000 0.881 53 V CB 1.863 33.787 31.823 0.169 0.000 0.983 53 V HN 1.027 nan 8.190 nan 0.000 0.445 54 T N 4.414 119.029 114.554 0.103 0.000 2.618 54 T HA 0.773 5.139 4.350 0.026 0.000 0.293 54 T C -0.802 173.887 174.700 -0.019 0.000 1.093 54 T CA 0.115 62.234 62.100 0.032 0.000 1.061 54 T CB 1.607 70.475 68.868 -0.000 0.000 1.498 54 T HN 1.180 nan 8.240 nan 0.000 0.494 55 A N 0.400 123.150 122.820 -0.117 0.000 2.301 55 A HA 0.747 5.082 4.320 0.026 0.000 0.312 55 A C 1.330 178.739 177.584 -0.292 0.000 1.182 55 A CA 0.166 52.078 52.037 -0.209 0.000 0.826 55 A CB 0.576 19.390 19.000 -0.310 0.000 1.134 55 A HN 1.152 nan 8.150 nan 0.000 0.501 56 A N 1.169 123.736 122.820 -0.423 0.000 2.019 56 A HA -0.146 4.190 4.320 0.026 0.000 0.219 56 A C 1.733 178.986 177.584 -0.551 0.000 1.164 56 A CA 1.722 53.380 52.037 -0.633 0.000 0.644 56 A CB -0.977 17.257 19.000 -1.277 0.000 0.805 56 A HN 1.085 nan 8.150 nan 0.000 0.449 57 H N -2.167 116.670 119.070 -0.388 0.000 2.545 57 H HA -0.042 4.527 4.556 0.022 0.000 0.282 57 H C 1.515 176.896 175.328 0.087 0.000 1.020 57 H CA 1.267 57.325 56.048 0.017 0.000 1.243 57 H CB -0.498 29.371 29.762 0.178 0.000 1.377 57 H HN 0.422 nan 8.280 nan 0.000 0.581 58 c N 1.353 119.845 118.600 -0.179 0.000 2.514 58 c HA 0.082 4.668 4.570 0.026 0.000 0.271 58 c C 1.952 176.187 174.090 0.243 0.000 1.399 58 c CA 0.489 56.864 56.329 0.077 0.000 1.765 58 c CB -0.385 42.100 42.510 -0.042 0.000 1.893 58 c HN 0.663 nan 8.230 nan 0.000 0.531 59 V N -2.742 117.239 119.914 0.111 0.000 2.925 59 V HA 0.297 4.432 4.120 0.026 0.000 0.361 59 V C 0.831 176.987 176.094 0.103 0.000 1.361 59 V CA 0.119 62.494 62.300 0.124 0.000 1.184 59 V CB -0.926 30.961 31.823 0.106 0.000 1.245 59 V HN 0.347 nan 8.190 nan 0.000 0.575 60 E N 1.394 121.670 120.200 0.125 0.000 2.418 60 E HA 0.010 4.376 4.350 0.026 0.000 0.197 60 E C 1.409 178.068 176.600 0.098 0.000 1.026 60 E CA 0.970 57.461 56.400 0.152 0.000 0.862 60 E CB 0.258 30.081 29.700 0.205 0.000 0.799 60 E HN 0.856 nan 8.360 nan 0.000 0.518 61 V N 0.874 120.756 119.914 -0.052 0.000 3.316 61 V HA -0.311 3.824 4.120 0.026 0.000 0.232 61 V C 0.549 176.635 176.094 -0.012 0.000 1.631 61 V CA 1.007 63.279 62.300 -0.047 0.000 1.402 61 V CB -0.204 31.564 31.823 -0.092 0.000 1.222 61 V HN 0.278 nan 8.190 nan 0.000 0.470 62 K N 0.428 120.824 120.400 -0.007 0.000 2.098 62 K HA 0.687 5.022 4.320 0.026 0.000 0.261 62 K C -0.878 175.739 176.600 0.030 0.000 0.987 62 K CA -0.741 55.552 56.287 0.011 0.000 0.916 62 K CB 1.594 34.096 32.500 0.003 0.000 1.039 62 K HN 0.706 nan 8.250 nan 0.000 0.455 63 I N 1.500 122.102 120.570 0.054 0.000 2.689 63 I HA 0.230 4.415 4.170 0.026 0.000 0.299 63 I C 0.035 176.192 176.117 0.066 0.000 1.059 63 I CA -0.767 60.597 61.300 0.107 0.000 1.055 63 I CB 2.553 40.644 38.000 0.151 0.000 1.243 63 I HN 0.741 nan 8.210 nan 0.000 0.425 64 T N 3.618 118.215 114.554 0.071 0.000 2.735 64 T HA 0.742 5.107 4.350 0.026 0.000 0.262 64 T C -1.071 173.636 174.700 0.013 0.000 0.955 64 T CA -0.483 61.632 62.100 0.026 0.000 1.022 64 T CB 2.057 70.933 68.868 0.012 0.000 1.455 64 T HN 0.319 nan 8.240 nan 0.000 0.583 65 V N 0.571 120.454 119.914 -0.053 0.000 2.812 65 V HA 0.584 4.719 4.120 0.026 0.000 0.280 65 V C -0.325 175.753 176.094 -0.027 0.000 1.324 65 V CA -1.151 61.113 62.300 -0.061 0.000 0.933 65 V CB 0.968 32.717 31.823 -0.123 0.000 1.091 65 V HN 1.111 nan 8.190 nan 0.000 0.455 70 E N 0.302 120.581 120.200 0.132 0.000 2.277 70 E HA 0.620 4.985 4.350 0.026 0.000 0.274 70 E C 0.648 177.487 176.600 0.399 0.000 1.022 70 E CA -0.616 55.852 56.400 0.113 0.000 0.853 70 E CB 0.853 30.466 29.700 -0.146 0.000 1.086 70 E HN 0.236 nan 8.360 nan 0.000 0.397 71 H N 2.943 122.153 119.070 0.232 0.000 1.955 71 H HA 0.200 4.771 4.556 0.026 0.000 0.196 71 H C -0.483 175.079 175.328 0.392 0.000 0.891 71 H CA -0.194 56.060 56.048 0.343 0.000 1.001 71 H CB 0.774 30.631 29.762 0.159 0.000 1.195 71 H HN 0.463 nan 8.280 nan 0.000 0.384 72 N N 1.410 120.194 118.700 0.141 0.000 2.479 72 N HA 0.097 4.852 4.740 0.026 0.000 0.261 72 N C 0.550 176.040 175.510 -0.034 0.000 0.979 72 N CA -0.165 52.916 53.050 0.052 0.000 0.930 72 N CB 1.352 39.877 38.487 0.063 0.000 1.172 72 N HN 0.224 nan 8.380 nan 0.000 0.499 73 I N 3.177 123.679 120.570 -0.114 0.000 2.423 73 I HA -0.215 3.970 4.170 0.026 0.000 0.254 73 I C 2.115 178.155 176.117 -0.129 0.000 1.151 73 I CA 1.354 62.516 61.300 -0.229 0.000 1.421 73 I CB -0.047 37.758 38.000 -0.325 0.000 1.079 73 I HN 0.755 nan 8.210 nan 0.000 0.431 74 E N -0.485 119.674 120.200 -0.067 0.000 2.452 74 E HA 0.068 4.433 4.350 0.026 0.000 0.197 74 E C 0.538 177.110 176.600 -0.046 0.000 1.022 74 E CA 0.057 56.428 56.400 -0.049 0.000 0.890 74 E CB 0.146 29.832 29.700 -0.023 0.000 0.918 74 E HN 0.442 nan 8.360 nan 0.000 0.496 75 E N 0.617 120.790 120.200 -0.046 0.000 2.281 75 E HA 0.328 4.693 4.350 0.026 0.000 0.257 75 E C -0.964 175.580 176.600 -0.094 0.000 0.971 75 E CA -0.894 55.474 56.400 -0.053 0.000 0.839 75 E CB 1.976 31.662 29.700 -0.023 0.000 1.238 75 E HN -0.094 nan 8.360 nan 0.000 0.412 76 T N 1.608 116.076 114.554 -0.143 0.000 2.771 76 T HA 0.200 4.565 4.350 0.026 0.000 0.281 76 T C 0.049 174.557 174.700 -0.320 0.000 0.982 76 T CA -0.454 61.491 62.100 -0.258 0.000 0.978 76 T CB 1.055 69.715 68.868 -0.347 0.000 0.930 76 T HN 0.374 nan 8.240 nan 0.000 0.447 77 E N 0.605 120.638 120.200 -0.278 0.000 2.473 77 E HA 0.162 4.527 4.350 0.026 0.000 0.204 77 E C 0.062 176.537 176.600 -0.207 0.000 0.994 77 E CA -0.104 56.168 56.400 -0.213 0.000 0.945 77 E CB 0.047 29.658 29.700 -0.148 0.000 0.990 77 E HN 0.876 nan 8.360 nan 0.000 0.493 78 H N -1.478 117.529 119.070 -0.105 0.000 2.992 78 H HA -0.176 4.396 4.556 0.026 0.000 0.266 78 H C 0.616 175.852 175.328 -0.153 0.000 1.200 78 H CA 1.025 57.010 56.048 -0.104 0.000 1.135 78 H CB -1.722 27.991 29.762 -0.083 0.000 1.282 78 H HN 0.324 nan 8.280 nan 0.000 0.351 79 T N -3.733 110.736 114.554 -0.141 0.000 2.975 79 T HA 0.174 4.539 4.350 0.026 0.000 0.261 79 T C 0.551 175.189 174.700 -0.103 0.000 0.984 79 T CA -0.123 61.839 62.100 -0.230 0.000 0.911 79 T CB 0.667 69.171 68.868 -0.606 0.000 1.127 79 T HN 0.196 nan 8.240 nan 0.000 0.514 80 E N 2.206 122.360 120.200 -0.078 0.000 2.384 80 E HA 0.333 4.698 4.350 0.026 0.000 0.266 80 E C -0.351 176.236 176.600 -0.021 0.000 1.012 80 E CA 0.303 56.675 56.400 -0.047 0.000 0.901 80 E CB 0.429 30.088 29.700 -0.068 0.000 0.967 80 E HN 0.462 nan 8.360 nan 0.000 0.435 81 Q N 2.464 122.258 119.800 -0.010 0.000 2.320 81 Q HA 0.280 4.635 4.340 0.026 0.000 0.268 81 Q C -0.907 175.085 176.000 -0.012 0.000 1.023 81 Q CA -0.574 55.227 55.803 -0.002 0.000 0.744 81 Q CB 1.729 30.475 28.738 0.014 0.000 1.246 81 Q HN 0.282 nan 8.270 nan 0.000 0.462 82 K N 2.711 123.100 120.400 -0.019 0.000 2.156 82 K HA 0.534 4.870 4.320 0.026 0.000 0.271 82 K C -0.339 176.248 176.600 -0.021 0.000 0.995 82 K CA -0.782 55.490 56.287 -0.025 0.000 0.890 82 K CB 1.166 33.648 32.500 -0.029 0.000 1.073 82 K HN 0.221 nan 8.250 nan 0.000 0.454 83 R N 1.713 122.199 120.500 -0.023 0.000 2.771 83 R HA 0.350 4.705 4.340 0.026 0.000 0.274 83 R C -0.670 175.612 176.300 -0.030 0.000 0.987 83 R CA -0.959 55.124 56.100 -0.028 0.000 0.908 83 R CB 1.362 31.642 30.300 -0.035 0.000 1.213 83 R HN 0.665 nan 8.270 nan 0.000 0.468 84 N N 0.387 119.065 118.700 -0.035 0.000 2.509 84 N HA 0.252 5.007 4.740 0.026 0.000 0.287 84 N C -0.515 174.964 175.510 -0.052 0.000 1.121 84 N CA -0.414 52.616 53.050 -0.033 0.000 0.977 84 N CB 1.897 40.366 38.487 -0.030 0.000 1.167 84 N HN 0.126 nan 8.380 nan 0.000 0.476 85 V N 3.093 122.983 119.914 -0.040 0.000 2.383 85 V HA 0.170 4.306 4.120 0.026 0.000 0.275 85 V C 1.636 177.696 176.094 -0.058 0.000 1.036 85 V CA -0.408 61.856 62.300 -0.059 0.000 0.889 85 V CB 0.681 32.492 31.823 -0.020 0.000 0.985 85 V HN 0.631 nan 8.190 nan 0.000 0.459 86 I N 2.169 122.681 120.570 -0.096 0.000 3.645 86 I HA 0.432 4.617 4.170 0.026 0.000 0.300 86 I C 0.879 176.962 176.117 -0.057 0.000 1.260 86 I CA 0.307 61.563 61.300 -0.073 0.000 1.365 86 I CB 0.233 38.180 38.000 -0.087 0.000 1.077 86 I HN 0.546 nan 8.210 nan 0.000 0.439 87 R N 1.358 121.810 120.500 -0.079 0.000 2.626 87 R HA 0.711 5.066 4.340 0.026 0.000 0.274 87 R C -1.974 174.339 176.300 0.022 0.000 1.031 87 R CA -0.567 55.522 56.100 -0.019 0.000 0.898 87 R CB 2.340 32.631 30.300 -0.015 0.000 1.222 87 R HN 0.214 nan 8.270 nan 0.000 0.455 88 I N 5.391 126.015 120.570 0.090 0.000 2.498 88 I HA 0.407 4.593 4.170 0.026 0.000 0.290 88 I C -0.575 175.653 176.117 0.185 0.000 1.032 88 I CA -0.772 60.610 61.300 0.135 0.000 1.073 88 I CB 2.256 40.321 38.000 0.107 0.000 1.251 88 I HN 0.514 nan 8.210 nan 0.000 0.426 89 I N 7.957 128.675 120.570 0.245 0.000 2.502 89 I HA 0.307 4.492 4.170 0.026 0.000 0.276 89 I C -2.393 173.942 176.117 0.363 0.000 1.057 89 I CA -1.743 59.725 61.300 0.281 0.000 1.163 89 I CB 1.217 39.369 38.000 0.253 0.000 1.288 89 I HN 0.196 nan 8.210 nan 0.000 0.479 90 P HA 0.040 nan 4.420 nan 0.000 0.277 90 P C -0.321 177.151 177.300 0.287 0.000 1.240 90 P CA -0.070 63.169 63.100 0.232 0.000 0.798 90 P CB 0.675 32.472 31.700 0.162 0.000 0.979 91 H N 3.291 122.350 119.070 -0.019 0.000 3.001 91 H HA -0.076 4.495 4.556 0.025 0.000 0.334 91 H C 1.705 176.931 175.328 -0.171 0.000 1.034 91 H CA 0.613 56.425 56.048 -0.395 0.000 1.420 91 H CB 0.599 29.862 29.762 -0.832 0.000 1.405 91 H HN 0.578 nan 8.280 nan 0.000 0.593 92 H N 3.627 122.379 119.070 -0.531 0.000 2.489 92 H HA -0.110 4.459 4.556 0.023 0.000 0.295 92 H C 0.335 175.594 175.328 -0.115 0.000 1.082 92 H CA 0.930 56.842 56.048 -0.227 0.000 1.295 92 H CB 0.226 29.852 29.762 -0.226 0.000 1.380 92 H HN 0.444 nan 8.280 nan 0.000 0.548 93 N N 0.124 118.630 118.700 -0.323 0.000 2.236 93 N HA 0.016 4.771 4.740 0.026 0.000 0.196 93 N C -0.125 175.359 175.510 -0.043 0.000 1.114 93 N CA -0.269 52.630 53.050 -0.251 0.000 0.859 93 N CB -0.091 37.959 38.487 -0.728 0.000 0.982 93 N HN 0.158 nan 8.380 nan 0.000 0.493 94 F N 2.452 122.395 119.950 -0.012 0.000 2.563 94 F HA 0.061 4.596 4.527 0.014 0.000 0.363 94 F C 0.980 176.810 175.800 0.049 0.000 1.123 94 F CA 0.057 58.103 58.000 0.077 0.000 1.307 94 F CB 0.379 39.422 39.000 0.070 0.000 1.115 94 F HN 0.034 nan 8.300 nan 0.000 0.592 95 N N 2.212 120.469 118.700 -0.739 0.000 2.753 95 N HA -0.246 4.509 4.740 0.026 0.000 0.251 95 N C 0.781 176.161 175.510 -0.217 0.000 1.097 95 N CA 0.956 53.690 53.050 -0.527 0.000 0.786 95 N CB -1.400 36.855 38.487 -0.386 0.000 1.137 95 N HN 0.720 nan 8.380 nan 0.000 0.566 96 A N -0.976 121.766 122.820 -0.130 0.000 1.969 96 A HA 0.349 4.684 4.320 0.026 0.000 0.218 96 A C 1.818 179.354 177.584 -0.081 0.000 1.169 96 A CA 2.223 54.222 52.037 -0.064 0.000 0.635 96 A CB -0.088 18.899 19.000 -0.021 0.000 0.810 96 A HN 0.588 nan 8.150 nan 0.000 0.445 97 A N -2.716 120.033 122.820 -0.118 0.000 2.733 97 A HA 0.511 4.847 4.320 0.026 0.000 0.210 97 A C 1.358 178.816 177.584 -0.211 0.000 2.062 97 A CA 2.077 54.035 52.037 -0.133 0.000 1.765 97 A CB -0.249 18.683 19.000 -0.114 0.000 1.287 97 A HN 1.417 nan 8.150 nan 0.000 0.395 98 T N -5.930 108.105 114.554 -0.864 0.000 5.341 98 T HA -0.210 4.155 4.350 0.026 0.000 0.267 98 T C 0.491 174.614 174.700 -0.962 0.000 2.218 98 T CA 1.086 62.669 62.100 -0.861 0.000 3.803 98 T CB -2.107 66.514 68.868 -0.411 0.000 0.257 98 T HN 1.741 nan 8.240 nan 0.000 0.704 99 Y N -0.163 119.940 120.300 -0.328 0.000 4.753 99 Y HA -0.175 4.388 4.550 0.022 0.000 0.232 99 Y C 0.554 176.463 175.900 0.014 0.000 1.029 99 Y CA 0.081 58.089 58.100 -0.152 0.000 1.996 99 Y CB -2.788 35.385 38.460 -0.478 0.000 1.602 99 Y HN 0.794 nan 8.280 nan 0.000 0.621 100 N N 1.370 120.068 118.700 -0.003 0.000 2.508 100 N HA 0.107 4.862 4.740 0.026 0.000 0.264 100 N C 0.392 175.946 175.510 0.074 0.000 1.216 100 N CA 0.696 53.711 53.050 -0.058 0.000 0.943 100 N CB 0.141 38.521 38.487 -0.179 0.000 1.113 100 N HN 0.333 nan 8.380 nan 0.000 0.447 101 H N -0.618 118.512 119.070 0.099 0.000 2.826 101 H HA -0.191 4.380 4.556 0.025 0.000 0.306 101 H C -0.854 174.424 175.328 -0.083 0.000 1.235 101 H CA 0.629 56.605 56.048 -0.120 0.000 1.150 101 H CB -1.526 28.185 29.762 -0.085 0.000 1.409 101 H HN 0.570 nan 8.280 nan 0.000 0.420 102 D N 1.117 121.543 120.400 0.044 0.000 2.508 102 D HA 0.472 5.128 4.640 0.026 0.000 0.224 102 D C 0.286 176.454 176.300 -0.218 0.000 1.171 102 D CA 0.021 53.999 54.000 -0.036 0.000 1.006 102 D CB -0.315 40.609 40.800 0.207 0.000 1.073 102 D HN 0.517 nan 8.370 nan 0.000 0.513 103 I N 1.039 121.409 120.570 -0.334 0.000 2.828 103 I HA 0.633 4.819 4.170 0.026 0.000 0.295 103 I C -1.999 174.071 176.117 -0.079 0.000 1.459 103 I CA -0.494 60.670 61.300 -0.227 0.000 1.015 103 I CB 1.644 39.405 38.000 -0.398 0.000 1.345 103 I HN 0.296 nan 8.210 nan 0.000 0.449 104 A N 6.696 129.591 122.820 0.125 0.000 2.612 104 A HA 0.831 5.166 4.320 0.026 0.000 0.293 104 A C -2.246 175.519 177.584 0.302 0.000 1.075 104 A CA -0.549 51.652 52.037 0.274 0.000 0.680 104 A CB 1.781 20.830 19.000 0.082 0.000 1.279 104 A HN 0.605 nan 8.150 nan 0.000 0.411 105 L N 0.871 122.279 121.223 0.309 0.000 2.362 105 L HA 0.658 5.013 4.340 0.026 0.000 0.271 105 L C -1.068 176.010 176.870 0.347 0.000 1.002 105 L CA -0.537 54.473 54.840 0.282 0.000 0.818 105 L CB 1.832 43.951 42.059 0.100 0.000 1.298 105 L HN 0.616 nan 8.230 nan 0.000 0.420 106 L N 2.335 123.745 121.223 0.311 0.000 2.356 106 L HA 0.519 4.875 4.340 0.026 0.000 0.277 106 L C -0.349 176.431 176.870 -0.149 0.000 0.996 106 L CA -0.468 54.440 54.840 0.112 0.000 0.822 106 L CB 2.059 44.151 42.059 0.055 0.000 1.256 106 L HN 0.587 nan 8.230 nan 0.000 0.413 107 E N 3.503 123.382 120.200 -0.535 0.000 2.197 107 E HA 0.489 4.855 4.350 0.026 0.000 0.281 107 E C -1.080 175.204 176.600 -0.526 0.000 0.995 107 E CA -0.647 55.088 56.400 -1.107 0.000 0.808 107 E CB 1.263 30.129 29.700 -1.391 0.000 1.093 107 E HN 0.475 nan 8.360 nan 0.000 0.394 108 L N 3.636 124.582 121.223 -0.462 0.000 2.399 108 L HA 0.148 4.503 4.340 0.026 0.000 0.266 108 L C 1.448 178.192 176.870 -0.210 0.000 1.114 108 L CA -0.754 53.938 54.840 -0.245 0.000 0.804 108 L CB 0.686 42.644 42.059 -0.169 0.000 1.146 108 L HN 0.725 nan 8.230 nan 0.000 0.451 109 D N 0.187 120.508 120.400 -0.132 0.000 2.084 109 D HA -0.098 4.557 4.640 0.026 0.000 0.196 109 D C 0.255 176.505 176.300 -0.083 0.000 0.985 109 D CA 1.244 55.185 54.000 -0.099 0.000 0.826 109 D CB 0.145 40.905 40.800 -0.066 0.000 0.978 109 D HN 0.337 nan 8.370 nan 0.000 0.456 110 E N 0.943 121.103 120.200 -0.068 0.000 2.212 110 E HA 0.380 4.746 4.350 0.026 0.000 0.268 110 E C -2.332 174.240 176.600 -0.048 0.000 0.902 110 E CA -2.542 53.830 56.400 -0.048 0.000 0.779 110 E CB 1.974 31.655 29.700 -0.031 0.000 1.172 110 E HN 0.164 nan 8.360 nan 0.000 0.409 111 P HA 0.076 nan 4.420 nan 0.000 0.268 111 P C 0.128 177.425 177.300 -0.005 0.000 1.205 111 P CA -0.028 63.059 63.100 -0.021 0.000 0.771 111 P CB 0.776 32.474 31.700 -0.004 0.000 0.858 112 L N 2.296 123.522 121.223 0.005 0.000 2.467 112 L HA 0.115 4.470 4.340 0.026 0.000 0.270 112 L C 0.609 177.495 176.870 0.027 0.000 1.205 112 L CA -0.408 54.444 54.840 0.020 0.000 0.828 112 L CB 0.321 42.403 42.059 0.037 0.000 1.101 112 L HN 0.146 nan 8.230 nan 0.000 0.479 113 V N 4.184 124.117 119.914 0.031 0.000 2.333 113 V HA 0.233 4.368 4.120 0.026 0.000 0.274 113 V C 0.363 176.483 176.094 0.044 0.000 1.028 113 V CA -0.506 61.814 62.300 0.033 0.000 0.851 113 V CB 1.071 32.910 31.823 0.028 0.000 1.000 113 V HN 0.438 nan 8.190 nan 0.000 0.456 114 L N 6.182 127.431 121.223 0.044 0.000 2.456 114 L HA 0.394 4.750 4.340 0.026 0.000 0.272 114 L C 0.343 177.239 176.870 0.044 0.000 1.189 114 L CA 0.166 55.036 54.840 0.050 0.000 0.846 114 L CB 0.288 42.374 42.059 0.046 0.000 1.111 114 L HN 0.931 nan 8.230 nan 0.000 0.475 115 N N -0.738 117.991 118.700 0.049 0.000 3.449 115 N HA 0.152 4.908 4.740 0.026 0.000 0.312 115 N C -0.122 175.383 175.510 -0.008 0.000 1.582 115 N CA -0.730 52.343 53.050 0.039 0.000 0.850 115 N CB 0.640 39.178 38.487 0.086 0.000 1.822 115 N HN 0.186 nan 8.380 nan 0.000 0.577 116 S N -1.491 114.156 115.700 -0.088 0.000 2.507 116 S HA -0.001 4.484 4.470 0.026 0.000 0.235 116 S C 0.259 174.605 174.600 -0.423 0.000 0.988 116 S CA 0.902 58.927 58.200 -0.291 0.000 0.944 116 S CB -0.633 62.299 63.200 -0.448 0.000 0.762 116 S HN 0.513 nan 8.310 nan 0.000 0.526 117 Y N -0.347 119.927 120.300 -0.043 0.000 2.444 117 Y HA 0.375 4.940 4.550 0.025 0.000 0.249 117 Y C 0.165 176.048 175.900 -0.029 0.000 1.134 117 Y CA -0.250 57.819 58.100 -0.052 0.000 1.261 117 Y CB 0.799 39.240 38.460 -0.031 0.000 1.143 117 Y HN -0.064 nan 8.280 nan 0.000 0.523 118 V N 0.813 120.797 119.914 0.117 0.000 2.385 118 V HA 0.390 4.526 4.120 0.026 0.000 0.277 118 V C -0.485 175.662 176.094 0.089 0.000 1.012 118 V CA -0.435 61.927 62.300 0.103 0.000 0.832 118 V CB 1.217 33.102 31.823 0.103 0.000 1.028 118 V HN 0.042 nan 8.190 nan 0.000 0.436 119 T N 6.252 120.876 114.554 0.116 0.000 2.916 119 T HA 0.533 4.899 4.350 0.026 0.000 0.298 119 T C -2.851 172.003 174.700 0.256 0.000 1.031 119 T CA -1.303 60.888 62.100 0.152 0.000 0.993 119 T CB 2.915 71.870 68.868 0.145 0.000 1.045 119 T HN 0.263 nan 8.240 nan 0.000 0.454 120 P HA 0.398 nan 4.420 nan 0.000 0.272 120 P C -0.642 176.737 177.300 0.131 0.000 1.240 120 P CA -0.707 62.496 63.100 0.172 0.000 0.791 120 P CB 0.519 32.271 31.700 0.086 0.000 0.978 121 I N 0.805 121.374 120.570 -0.003 0.000 2.488 121 I HA 0.227 4.413 4.170 0.026 0.000 0.299 121 I C -0.599 175.334 176.117 -0.307 0.000 0.984 121 I CA -0.585 60.481 61.300 -0.390 0.000 1.250 121 I CB 0.592 38.307 38.000 -0.475 0.000 1.389 121 I HN 0.349 nan 8.210 nan 0.000 0.488 122 C N 6.870 125.865 119.300 -0.508 0.000 2.604 122 C HA 0.462 4.938 4.460 0.026 0.000 0.396 122 C C 0.246 175.152 174.990 -0.139 0.000 1.282 122 C CA -0.532 58.215 59.018 -0.452 0.000 2.292 122 C CB -0.546 26.521 27.740 -1.121 0.000 2.633 122 C HN 0.496 nan 8.230 nan 0.000 0.620 123 I N 2.448 123.069 120.570 0.086 0.000 2.468 123 I HA 0.413 4.598 4.170 0.026 0.000 0.284 123 I C 0.468 176.769 176.117 0.307 0.000 1.038 123 I CA 0.009 61.446 61.300 0.229 0.000 1.083 123 I CB 0.964 39.041 38.000 0.128 0.000 1.223 123 I HN 0.781 nan 8.210 nan 0.000 0.443 124 A N 4.069 127.127 122.820 0.397 0.000 2.249 124 A HA 0.331 4.666 4.320 0.026 0.000 0.281 124 A C 0.872 178.511 177.584 0.092 0.000 1.127 124 A CA -0.086 52.068 52.037 0.195 0.000 0.833 124 A CB 0.356 19.350 19.000 -0.011 0.000 1.140 124 A HN 0.808 nan 8.150 nan 0.000 0.502 125 D N -2.122 118.304 120.400 0.043 0.000 2.106 125 D HA -0.186 4.469 4.640 0.026 0.000 0.203 125 D C 0.791 177.088 176.300 -0.004 0.000 0.977 125 D CA 1.815 55.835 54.000 0.034 0.000 0.844 125 D CB -0.601 40.221 40.800 0.036 0.000 1.002 125 D HN 0.642 nan 8.370 nan 0.000 0.461 126 Y N -0.344 119.702 120.300 -0.424 0.000 3.666 126 Y HA -0.373 4.192 4.550 0.025 0.000 0.412 126 Y C 2.135 177.436 175.900 -0.998 0.000 1.125 126 Y CA 1.988 59.601 58.100 -0.811 0.000 2.428 126 Y CB -1.885 36.059 38.460 -0.859 0.000 0.885 126 Y HN 0.135 nan 8.280 nan 0.000 0.504 127 T N -0.422 113.896 114.554 -0.392 0.000 2.821 127 T HA -0.203 4.162 4.350 0.026 0.000 0.267 127 T C 1.385 175.933 174.700 -0.254 0.000 1.046 127 T CA 1.577 63.543 62.100 -0.224 0.000 1.139 127 T CB -0.386 68.459 68.868 -0.039 0.000 0.871 127 T HN 0.517 nan 8.240 nan 0.000 0.454 128 N N 0.782 119.316 118.700 -0.276 0.000 2.188 128 N HA 0.045 4.800 4.740 0.026 0.000 0.184 128 N C 1.693 177.011 175.510 -0.320 0.000 1.018 128 N CA 0.802 53.697 53.050 -0.258 0.000 0.858 128 N CB -0.328 38.031 38.487 -0.213 0.000 0.989 128 N HN 0.357 nan 8.380 nan 0.000 0.426 129 I N -0.411 119.883 120.570 -0.461 0.000 2.226 129 I HA -0.255 3.931 4.170 0.026 0.000 0.245 129 I C 1.337 177.155 176.117 -0.497 0.000 1.100 129 I CA 0.809 61.833 61.300 -0.460 0.000 1.374 129 I CB -0.293 37.315 38.000 -0.654 0.000 1.057 129 I HN 0.106 nan 8.210 nan 0.000 0.413 130 F N 0.143 119.691 119.950 -0.670 0.000 2.146 130 F HA -0.189 4.353 4.527 0.025 0.000 0.298 130 F C 2.359 177.815 175.800 -0.573 0.000 1.096 130 F CA 0.979 58.367 58.000 -1.019 0.000 1.275 130 F CB -1.157 37.460 39.000 -0.639 0.000 1.008 130 F HN 0.011 nan 8.300 nan 0.000 0.480 131 L N 0.310 121.419 121.223 -0.190 0.000 2.046 131 L HA -0.237 4.119 4.340 0.026 0.000 0.208 131 L C 2.134 178.897 176.870 -0.178 0.000 1.077 131 L CA 1.687 56.393 54.840 -0.223 0.000 0.747 131 L CB -0.453 41.370 42.059 -0.392 0.000 0.896 131 L HN 0.144 nan 8.230 nan 0.000 0.432 132 K N -0.830 119.477 120.400 -0.155 0.000 2.515 132 K HA -0.143 4.192 4.320 0.026 0.000 0.196 132 K C 1.731 178.403 176.600 0.121 0.000 1.038 132 K CA 0.455 56.708 56.287 -0.057 0.000 0.967 132 K CB -0.063 32.397 32.500 -0.067 0.000 0.780 132 K HN 0.179 nan 8.250 nan 0.000 0.483 133 F N 0.864 120.806 119.950 -0.013 0.000 2.307 133 F HA -0.120 4.422 4.527 0.026 0.000 0.301 133 F C 1.977 177.761 175.800 -0.025 0.000 1.076 133 F CA 1.467 59.473 58.000 0.009 0.000 1.383 133 F CB -0.849 38.179 39.000 0.048 0.000 1.055 133 F HN 0.337 nan 8.300 nan 0.000 0.526 134 G N -0.625 108.254 108.800 0.133 0.000 2.179 134 G HA2 -0.244 3.731 3.960 0.026 0.000 0.260 134 G HA3 -0.244 3.731 3.960 0.026 0.000 0.260 134 G C 0.440 175.334 174.900 -0.009 0.000 0.977 134 G CA 0.479 45.589 45.100 0.017 0.000 0.641 134 G HN 0.560 nan 8.290 nan 0.000 0.533 135 S N -0.590 115.133 115.700 0.039 0.000 2.619 135 S HA 0.769 5.255 4.470 0.026 0.000 0.280 135 S C 0.042 174.625 174.600 -0.029 0.000 1.150 135 S CA 0.744 58.925 58.200 -0.031 0.000 0.978 135 S CB 1.387 64.574 63.200 -0.022 0.000 1.041 135 S HN 1.714 nan 8.310 nan 0.000 0.485 136 G N 2.387 111.070 108.800 -0.195 0.000 2.695 136 G HA2 0.653 4.628 3.960 0.026 0.000 0.290 136 G HA3 0.653 4.628 3.960 0.026 0.000 0.290 136 G C -2.314 172.273 174.900 -0.522 0.000 1.410 136 G CA -0.473 44.431 45.100 -0.326 0.000 0.844 136 G HN 0.556 nan 8.290 nan 0.000 0.478 137 Y N -0.241 119.906 120.300 -0.255 0.000 2.377 137 Y HA 0.542 5.107 4.550 0.025 0.000 0.339 137 Y C 0.588 176.395 175.900 -0.156 0.000 1.011 137 Y CA -0.625 57.424 58.100 -0.085 0.000 1.093 137 Y CB 2.320 40.855 38.460 0.125 0.000 1.201 137 Y HN 0.479 nan 8.280 nan 0.000 0.455 138 V N 0.246 120.169 119.914 0.015 0.000 2.815 138 V HA 0.982 5.117 4.120 0.026 0.000 0.314 138 V C -0.573 175.490 176.094 -0.052 0.000 1.064 138 V CA -0.799 61.519 62.300 0.030 0.000 0.952 138 V CB 1.610 33.510 31.823 0.128 0.000 1.020 138 V HN 0.767 nan 8.190 nan 0.000 0.439 139 S N 1.081 116.711 115.700 -0.116 0.000 2.570 139 S HA 1.037 5.522 4.470 0.026 0.000 0.270 139 S C -0.248 174.209 174.600 -0.239 0.000 1.149 139 S CA -0.126 57.906 58.200 -0.280 0.000 0.837 139 S CB 1.470 64.307 63.200 -0.605 0.000 1.124 139 S HN 2.478 nan 8.310 nan 0.000 0.465 140 G N -0.148 108.432 108.800 -0.367 0.000 2.313 140 G HA2 0.386 4.361 3.960 0.026 0.000 0.296 140 G HA3 0.386 4.361 3.960 0.026 0.000 0.296 140 G C -1.490 173.160 174.900 -0.416 0.000 1.356 140 G CA -0.773 44.130 45.100 -0.328 0.000 0.833 140 G HN 0.647 nan 8.290 nan 0.000 0.552 141 W N 1.370 122.643 121.300 -0.045 0.000 3.067 141 W HA 0.405 5.080 4.660 0.025 0.000 0.417 141 W C 1.048 177.547 176.519 -0.033 0.000 1.029 141 W CA -0.102 57.215 57.345 -0.046 0.000 1.992 141 W CB 0.790 30.222 29.460 -0.047 0.000 1.122 141 W HN 0.814 nan 8.180 nan 0.000 0.681 142 G N 1.112 109.973 108.800 0.102 0.000 2.553 142 G HA2 0.206 4.182 3.960 0.026 0.000 0.278 142 G HA3 0.206 4.182 3.960 0.026 0.000 0.278 142 G C 0.219 175.144 174.900 0.040 0.000 1.349 142 G CA -0.693 44.452 45.100 0.075 0.000 1.037 142 G HN -0.028 nan 8.290 nan 0.000 0.508 143 R N -0.985 119.539 120.500 0.039 0.000 2.585 143 R HA 0.085 4.440 4.340 0.026 0.000 0.275 143 R C 1.370 177.645 176.300 -0.043 0.000 1.018 143 R CA 0.272 56.387 56.100 0.025 0.000 1.072 143 R CB 0.914 31.243 30.300 0.048 0.000 0.953 143 R HN 0.377 nan 8.270 nan 0.000 0.419 144 V N 0.003 119.852 119.914 -0.109 0.000 3.650 144 V HA 0.273 4.408 4.120 0.026 0.000 0.271 144 V C 0.085 175.784 176.094 -0.658 0.000 1.281 144 V CA 0.590 62.669 62.300 -0.368 0.000 1.120 144 V CB -0.399 31.146 31.823 -0.465 0.000 0.856 144 V HN 0.438 nan 8.190 nan 0.000 0.443 148 K N 1.958 122.140 120.400 -0.364 0.000 3.274 148 K HA -0.155 4.180 4.320 0.026 0.000 0.300 148 K C 0.515 177.075 176.600 -0.065 0.000 1.230 148 K CA 1.266 57.391 56.287 -0.269 0.000 0.884 148 K CB -1.292 30.971 32.500 -0.396 0.000 1.242 148 K HN 0.723 nan 8.250 nan 0.000 0.467 149 G N 0.852 109.681 108.800 0.049 0.000 2.971 149 G HA2 0.504 4.480 3.960 0.026 0.000 0.235 149 G HA3 0.504 4.480 3.960 0.026 0.000 0.235 149 G C -0.345 174.627 174.900 0.121 0.000 1.351 149 G CA -0.650 44.523 45.100 0.120 0.000 1.039 149 G HN 0.277 nan 8.290 nan 0.000 0.563 150 R N -0.728 119.867 120.500 0.158 0.000 2.738 150 R HA 0.439 4.795 4.340 0.026 0.000 0.268 150 R C -0.175 176.183 176.300 0.097 0.000 1.062 150 R CA -0.170 55.998 56.100 0.114 0.000 1.158 150 R CB 0.312 30.681 30.300 0.116 0.000 1.046 150 R HN 0.247 nan 8.270 nan 0.000 0.493 151 S N 0.075 115.822 115.700 0.078 0.000 2.645 151 S HA 0.435 4.920 4.470 0.026 0.000 0.266 151 S C -0.059 174.588 174.600 0.078 0.000 1.258 151 S CA -0.379 57.868 58.200 0.078 0.000 0.990 151 S CB 1.358 64.612 63.200 0.089 0.000 0.967 151 S HN 0.752 nan 8.310 nan 0.000 0.556 152 A N 0.783 123.659 122.820 0.093 0.000 2.316 152 A HA 0.555 4.890 4.320 0.026 0.000 0.284 152 A C 0.723 178.422 177.584 0.192 0.000 1.115 152 A CA -0.487 51.608 52.037 0.096 0.000 0.812 152 A CB 0.013 19.032 19.000 0.031 0.000 1.064 152 A HN 0.859 nan 8.150 nan 0.000 0.489 153 L N 1.832 123.140 121.223 0.141 0.000 2.298 153 L HA 0.100 4.456 4.340 0.026 0.000 0.209 153 L C 0.010 177.012 176.870 0.220 0.000 1.084 153 L CA 0.468 55.394 54.840 0.144 0.000 0.816 153 L CB -0.053 42.045 42.059 0.064 0.000 0.967 153 L HN 0.449 nan 8.230 nan 0.000 0.460 154 V N 1.325 121.310 119.914 0.118 0.000 2.427 154 V HA 0.171 4.306 4.120 0.026 0.000 0.286 154 V C 0.092 176.099 176.094 -0.146 0.000 1.034 154 V CA -0.915 61.371 62.300 -0.022 0.000 0.893 154 V CB 2.015 33.771 31.823 -0.111 0.000 0.982 154 V HN 0.021 nan 8.190 nan 0.000 0.452 155 L N 5.674 126.689 121.223 -0.347 0.000 2.615 155 L HA 0.068 4.423 4.340 0.026 0.000 0.284 155 L C 0.242 176.864 176.870 -0.414 0.000 1.237 155 L CA 1.103 55.422 54.840 -0.869 0.000 0.905 155 L CB 0.109 41.725 42.059 -0.739 0.000 1.149 155 L HN 0.646 nan 8.230 nan 0.000 0.499 156 Q N 4.884 124.428 119.800 -0.427 0.000 2.257 156 Q HA 0.448 4.803 4.340 0.026 0.000 0.262 156 Q C -1.208 174.690 176.000 -0.171 0.000 0.997 156 Q CA -0.406 55.266 55.803 -0.219 0.000 0.873 156 Q CB 2.190 30.795 28.738 -0.222 0.000 1.312 156 Q HN 0.708 nan 8.270 nan 0.000 0.450 157 Y N -0.711 119.483 120.300 -0.177 0.000 2.588 157 Y HA 0.825 5.390 4.550 0.025 0.000 0.343 157 Y C -1.781 174.115 175.900 -0.006 0.000 1.065 157 Y CA -1.428 56.564 58.100 -0.179 0.000 1.038 157 Y CB 1.501 39.798 38.460 -0.271 0.000 1.297 157 Y HN 0.481 nan 8.280 nan 0.000 0.467 158 L N 2.479 123.730 121.223 0.047 0.000 2.549 158 L HA 0.550 4.906 4.340 0.026 0.000 0.259 158 L C -1.419 175.451 176.870 0.000 0.000 0.934 158 L CA -0.781 54.048 54.840 -0.018 0.000 0.865 158 L CB 2.359 44.396 42.059 -0.036 0.000 1.352 158 L HN 0.945 nan 8.230 nan 0.000 0.410 159 R N 3.627 124.056 120.500 -0.119 0.000 2.297 159 R HA 0.784 5.140 4.340 0.026 0.000 0.308 159 R C -1.332 174.897 176.300 -0.118 0.000 1.029 159 R CA -0.418 55.407 56.100 -0.459 0.000 0.929 159 R CB 1.123 31.120 30.300 -0.506 0.000 1.046 159 R HN 0.634 nan 8.270 nan 0.000 0.461 160 V N 2.515 122.292 119.914 -0.228 0.000 2.588 160 V HA 0.654 4.789 4.120 0.026 0.000 0.304 160 V C -2.587 173.316 176.094 -0.319 0.000 1.042 160 V CA -2.577 59.577 62.300 -0.244 0.000 0.877 160 V CB 1.615 33.386 31.823 -0.086 0.000 0.996 160 V HN 0.770 nan 8.190 nan 0.000 0.425 161 P HA 0.345 nan 4.420 nan 0.000 0.282 161 P C -0.507 176.645 177.300 -0.247 0.000 1.249 161 P CA -0.457 62.427 63.100 -0.360 0.000 0.806 161 P CB 1.726 33.147 31.700 -0.465 0.000 0.984 162 L N 3.877 125.006 121.223 -0.158 0.000 2.456 162 L HA 0.167 4.522 4.340 0.026 0.000 0.272 162 L C -0.557 176.219 176.870 -0.158 0.000 1.189 162 L CA 0.171 54.932 54.840 -0.131 0.000 0.846 162 L CB 0.476 42.444 42.059 -0.151 0.000 1.111 162 L HN 0.103 nan 8.230 nan 0.000 0.475 163 V N 4.180 123.999 119.914 -0.157 0.000 2.513 163 V HA 0.260 4.395 4.120 0.026 0.000 0.299 163 V C -0.407 175.602 176.094 -0.141 0.000 1.035 163 V CA -0.855 61.311 62.300 -0.224 0.000 0.889 163 V CB 1.725 33.228 31.823 -0.533 0.000 0.988 163 V HN 0.858 nan 8.190 nan 0.000 0.440 164 D N 2.457 122.797 120.400 -0.100 0.000 2.455 164 D HA 0.072 4.727 4.640 0.026 0.000 0.241 164 D C 1.322 177.588 176.300 -0.057 0.000 1.138 164 D CA 0.203 54.166 54.000 -0.061 0.000 0.877 164 D CB 0.758 41.536 40.800 -0.037 0.000 1.187 164 D HN 0.487 nan 8.370 nan 0.000 0.451 165 R N 2.865 123.348 120.500 -0.029 0.000 2.117 165 R HA -0.243 4.112 4.340 0.026 0.000 0.243 165 R C 1.807 178.109 176.300 0.004 0.000 1.143 165 R CA 1.728 57.826 56.100 -0.004 0.000 0.968 165 R CB -0.230 30.074 30.300 0.007 0.000 0.863 165 R HN 0.601 nan 8.270 nan 0.000 0.444 166 A N -0.603 122.216 122.820 -0.002 0.000 1.930 166 A HA -0.116 4.219 4.320 0.026 0.000 0.217 166 A C 2.121 179.713 177.584 0.014 0.000 1.175 166 A CA 1.906 53.948 52.037 0.008 0.000 0.627 166 A CB -0.650 18.350 19.000 0.001 0.000 0.815 166 A HN 0.415 nan 8.150 nan 0.000 0.443 167 T N -1.092 113.460 114.554 -0.003 0.000 2.777 167 T HA -0.169 4.196 4.350 0.026 0.000 0.266 167 T C 1.960 176.690 174.700 0.051 0.000 1.040 167 T CA 1.284 63.392 62.100 0.014 0.000 1.141 167 T CB -0.780 68.070 68.868 -0.031 0.000 0.868 167 T HN 0.632 nan 8.240 nan 0.000 0.444 168 c N 1.357 119.949 118.600 -0.013 0.000 2.413 168 c HA -0.089 4.496 4.570 0.026 0.000 0.278 168 c C 2.534 176.688 174.090 0.106 0.000 1.224 168 c CA 0.673 57.018 56.329 0.026 0.000 1.732 168 c CB -1.424 41.080 42.510 -0.010 0.000 2.050 168 c HN 0.414 nan 8.230 nan 0.000 0.463 169 L N 0.805 122.077 121.223 0.082 0.000 2.043 169 L HA -0.114 4.242 4.340 0.026 0.000 0.212 169 L C 2.741 179.667 176.870 0.094 0.000 1.075 169 L CA 2.022 56.918 54.840 0.093 0.000 0.752 169 L CB -0.926 41.172 42.059 0.066 0.000 0.891 169 L HN 0.357 nan 8.230 nan 0.000 0.432 170 R N -0.821 119.729 120.500 0.083 0.000 2.235 170 R HA -0.084 4.271 4.340 0.026 0.000 0.213 170 R C 2.284 178.641 176.300 0.094 0.000 1.059 170 R CA 0.990 57.134 56.100 0.074 0.000 0.997 170 R CB -0.058 30.279 30.300 0.060 0.000 0.884 170 R HN 0.539 nan 8.270 nan 0.000 0.462 171 S N -1.954 113.834 115.700 0.146 0.000 2.562 171 S HA 0.005 4.491 4.470 0.026 0.000 0.221 171 S C 0.689 175.360 174.600 0.118 0.000 0.975 171 S CA 0.397 58.689 58.200 0.153 0.000 0.918 171 S CB 0.402 63.773 63.200 0.284 0.000 0.772 171 S HN 0.162 nan 8.310 nan 0.000 0.531 172 T N 0.661 115.292 114.554 0.128 0.000 2.894 172 T HA 0.395 4.761 4.350 0.026 0.000 0.309 172 T C 0.280 175.016 174.700 0.060 0.000 1.208 172 T CA -0.697 61.484 62.100 0.134 0.000 1.016 172 T CB 1.713 70.765 68.868 0.308 0.000 1.192 172 T HN 0.230 nan 8.240 nan 0.000 0.491 173 K N 1.646 121.984 120.400 -0.103 0.000 2.243 173 K HA 0.122 4.457 4.320 0.026 0.000 0.201 173 K C -0.021 176.485 176.600 -0.156 0.000 1.051 173 K CA 0.445 56.609 56.287 -0.206 0.000 0.970 173 K CB -0.153 32.108 32.500 -0.397 0.000 0.755 173 K HN 0.379 nan 8.250 nan 0.000 0.465 174 F N 2.890 122.924 119.950 0.140 0.000 2.450 174 F HA 0.130 4.674 4.527 0.028 0.000 0.339 174 F C 0.799 176.694 175.800 0.158 0.000 1.146 174 F CA -0.391 57.680 58.000 0.118 0.000 1.267 174 F CB 0.540 39.626 39.000 0.143 0.000 1.178 174 F HN -0.199 nan 8.300 nan 0.000 0.585 175 T N 4.339 119.055 114.554 0.271 0.000 2.851 175 T HA 0.306 4.672 4.350 0.026 0.000 0.298 175 T C 0.032 174.901 174.700 0.283 0.000 0.977 175 T CA -0.199 62.018 62.100 0.195 0.000 1.126 175 T CB 0.174 69.091 68.868 0.082 0.000 0.916 175 T HN 0.138 nan 8.240 nan 0.000 0.529 176 I N 4.765 125.492 120.570 0.261 0.000 2.330 176 I HA 0.216 4.401 4.170 0.026 0.000 0.286 176 I C 1.334 177.547 176.117 0.160 0.000 1.025 176 I CA -0.653 60.809 61.300 0.270 0.000 1.197 176 I CB 0.250 38.374 38.000 0.207 0.000 1.358 176 I HN 0.727 nan 8.210 nan 0.000 0.467 177 T N 2.338 116.977 114.554 0.141 0.000 2.810 177 T HA 0.167 4.533 4.350 0.026 0.000 0.277 177 T C 1.185 175.922 174.700 0.062 0.000 0.973 177 T CA -0.514 61.628 62.100 0.069 0.000 0.949 177 T CB 0.646 69.522 68.868 0.013 0.000 1.075 177 T HN 0.544 nan 8.240 nan 0.000 0.537 178 N N 0.440 119.157 118.700 0.029 0.000 2.550 178 N HA -0.051 4.705 4.740 0.026 0.000 0.186 178 N C 0.712 176.238 175.510 0.026 0.000 1.110 178 N CA 0.309 53.374 53.050 0.024 0.000 0.912 178 N CB -0.554 37.935 38.487 0.002 0.000 0.968 178 N HN 0.532 nan 8.380 nan 0.000 0.448 179 N N -0.277 118.436 118.700 0.021 0.000 2.276 179 N HA 0.185 4.941 4.740 0.026 0.000 0.212 179 N C -0.387 175.205 175.510 0.136 0.000 1.127 179 N CA 0.222 53.309 53.050 0.062 0.000 0.834 179 N CB 0.354 38.844 38.487 0.005 0.000 1.014 179 N HN 0.368 nan 8.380 nan 0.000 0.491 180 M N 0.042 119.721 119.600 0.131 0.000 2.631 180 M HA 0.489 4.984 4.480 0.026 0.000 0.288 180 M C -1.271 175.136 176.300 0.179 0.000 1.260 180 M CA -1.040 54.328 55.300 0.114 0.000 0.842 180 M CB 2.577 35.256 32.600 0.132 0.000 1.743 180 M HN -0.055 nan 8.290 nan 0.000 0.461 181 F N -1.304 118.665 119.950 0.032 0.000 2.662 181 F HA 0.840 5.383 4.527 0.027 0.000 0.312 181 F C -1.629 174.177 175.800 0.009 0.000 1.113 181 F CA -1.260 56.731 58.000 -0.014 0.000 0.951 181 F CB 0.895 39.851 39.000 -0.073 0.000 1.344 181 F HN 0.504 nan 8.300 nan 0.000 0.462 182 c N 2.216 120.946 118.600 0.216 0.000 2.376 182 c HA 0.962 5.547 4.570 0.026 0.000 0.335 182 c C -0.096 174.109 174.090 0.191 0.000 1.229 182 c CA -0.040 56.351 56.329 0.103 0.000 1.867 182 c CB 0.506 42.986 42.510 -0.050 0.000 2.319 182 c HN 1.076 nan 8.230 nan 0.000 0.515 183 A N 2.631 125.584 122.820 0.221 0.000 2.437 183 A HA 0.769 5.104 4.320 0.026 0.000 0.293 183 A C -1.173 176.512 177.584 0.168 0.000 1.038 183 A CA -0.349 51.759 52.037 0.117 0.000 0.708 183 A CB 0.474 19.522 19.000 0.080 0.000 1.251 183 A HN 0.650 nan 8.150 nan 0.000 0.409 184 F N 2.370 122.392 119.950 0.119 0.000 2.404 184 F HA 0.356 4.898 4.527 0.025 0.000 0.345 184 F C 1.634 177.489 175.800 0.091 0.000 1.110 184 F CA -0.141 57.864 58.000 0.009 0.000 1.130 184 F CB 0.988 39.981 39.000 -0.012 0.000 1.129 184 F HN 0.718 nan 8.300 nan 0.000 0.500 185 H N 1.253 120.540 119.070 0.361 0.000 2.390 185 H HA -0.112 4.459 4.556 0.025 0.000 0.298 185 H C 1.401 176.805 175.328 0.128 0.000 1.106 185 H CA 1.486 57.688 56.048 0.256 0.000 1.297 185 H CB 0.114 30.000 29.762 0.207 0.000 1.375 185 H HN 0.563 nan 8.280 nan 0.000 0.509 186 E N 0.240 120.587 120.200 0.245 0.000 2.489 186 E HA 0.158 4.523 4.350 0.026 0.000 0.193 186 E C 0.793 177.434 176.600 0.068 0.000 1.057 186 E CA 0.508 56.983 56.400 0.125 0.000 0.866 186 E CB 0.064 29.820 29.700 0.094 0.000 0.916 186 E HN 0.510 nan 8.360 nan 0.000 0.500 187 G N 2.135 110.992 108.800 0.095 0.000 3.129 187 G HA2 -0.279 3.696 3.960 0.026 0.000 0.686 187 G HA3 -0.279 3.696 3.960 0.026 0.000 0.686 187 G C -0.610 174.293 174.900 0.005 0.000 0.989 187 G CA -0.027 45.098 45.100 0.042 0.000 0.810 187 G HN 0.249 nan 8.290 nan 0.000 0.539 188 R N 0.458 120.940 120.500 -0.029 0.000 1.200 188 R HA 0.039 4.395 4.340 0.026 0.000 0.419 188 R C -0.580 175.796 176.300 0.127 0.000 1.345 188 R CA 1.239 57.337 56.100 -0.004 0.000 1.193 188 R CB -0.431 29.791 30.300 -0.130 0.000 3.456 188 R HN 1.316 nan 8.270 nan 0.000 0.497 189 D N -0.090 120.357 120.400 0.079 0.000 2.755 189 D HA 0.250 4.905 4.640 0.026 0.000 0.277 189 D C -0.875 175.462 176.300 0.061 0.000 1.261 189 D CA 0.264 54.326 54.000 0.102 0.000 0.759 189 D CB 1.196 42.034 40.800 0.064 0.000 1.279 189 D HN 0.378 nan 8.370 nan 0.000 0.420 190 S N -0.298 115.449 115.700 0.078 0.000 2.655 190 S HA 0.764 5.249 4.470 0.026 0.000 0.265 190 S C 0.174 174.774 174.600 0.001 0.000 1.240 190 S CA -0.466 57.756 58.200 0.037 0.000 0.986 190 S CB 1.458 64.690 63.200 0.052 0.000 0.985 190 S HN 0.753 nan 8.310 nan 0.000 0.562 191 c N -0.523 118.078 118.600 0.002 0.000 3.293 191 c HA 0.425 5.010 4.570 0.026 0.000 0.362 191 c C -1.372 172.740 174.090 0.037 0.000 1.539 191 c CA -0.629 55.714 56.329 0.022 0.000 1.201 191 c CB 0.881 43.413 42.510 0.037 0.000 1.770 191 c HN 0.948 nan 8.230 nan 0.000 0.440 192 Q N 0.792 120.627 119.800 0.058 0.000 2.304 192 Q HA 0.343 4.699 4.340 0.026 0.000 0.301 192 Q C 1.094 177.143 176.000 0.082 0.000 1.063 192 Q CA 1.460 57.308 55.803 0.074 0.000 0.947 192 Q CB -0.244 28.537 28.738 0.072 0.000 1.201 192 Q HN 1.695 nan 8.270 nan 0.000 0.389 193 G N 2.851 111.715 108.800 0.106 0.000 2.241 193 G HA2 -0.249 3.727 3.960 0.026 0.000 0.244 193 G HA3 -0.249 3.727 3.960 0.026 0.000 0.244 193 G C 0.452 175.396 174.900 0.074 0.000 0.998 193 G CA 0.249 45.412 45.100 0.105 0.000 0.621 193 G HN 0.588 nan 8.290 nan 0.000 0.519 194 D N 1.027 121.462 120.400 0.058 0.000 2.333 194 D HA 0.184 4.840 4.640 0.026 0.000 0.208 194 D C 1.384 177.701 176.300 0.027 0.000 0.984 194 D CA 0.721 54.743 54.000 0.037 0.000 0.873 194 D CB 0.058 40.870 40.800 0.020 0.000 0.935 194 D HN 0.371 nan 8.370 nan 0.000 0.521 195 S N -0.439 115.283 115.700 0.036 0.000 2.573 195 S HA 0.258 4.743 4.470 0.026 0.000 0.297 195 S C 1.581 176.134 174.600 -0.077 0.000 1.280 195 S CA 0.895 59.097 58.200 0.005 0.000 1.061 195 S CB 0.868 64.078 63.200 0.017 0.000 0.812 195 S HN 0.492 nan 8.310 nan 0.000 0.500 196 G N 2.282 111.046 108.800 -0.061 0.000 2.299 196 G HA2 -0.194 3.781 3.960 0.026 0.000 0.237 196 G HA3 -0.194 3.781 3.960 0.026 0.000 0.237 196 G C 0.473 175.393 174.900 0.034 0.000 1.027 196 G CA -0.006 45.065 45.100 -0.049 0.000 0.619 196 G HN 1.154 nan 8.290 nan 0.000 0.513 197 G N 1.380 110.212 108.800 0.053 0.000 2.667 197 G HA2 0.529 4.505 3.960 0.026 0.000 0.250 197 G HA3 0.529 4.505 3.960 0.026 0.000 0.250 197 G C -1.819 173.172 174.900 0.152 0.000 1.212 197 G CA 0.078 45.237 45.100 0.098 0.000 0.874 197 G HN 0.457 nan 8.290 nan 0.000 0.561 198 P HA 0.167 nan 4.420 nan 0.000 0.284 198 P C -1.092 176.358 177.300 0.250 0.000 1.258 198 P CA -0.390 62.847 63.100 0.229 0.000 0.824 198 P CB 1.565 33.418 31.700 0.255 0.000 1.038 199 H N 2.537 121.715 119.070 0.181 0.000 2.551 199 H HA 0.453 5.024 4.556 0.025 0.000 0.321 199 H C -1.176 174.241 175.328 0.149 0.000 1.028 199 H CA -0.620 55.509 56.048 0.136 0.000 1.215 199 H CB 1.013 30.828 29.762 0.088 0.000 1.414 199 H HN 0.229 nan 8.280 nan 0.000 0.480 200 V N 2.806 122.735 119.914 0.025 0.000 2.823 200 V HA 0.617 4.753 4.120 0.026 0.000 0.312 200 V C -0.364 175.785 176.094 0.092 0.000 1.072 200 V CA -0.743 61.619 62.300 0.104 0.000 0.937 200 V CB 1.905 33.783 31.823 0.091 0.000 1.013 200 V HN 0.737 nan 8.190 nan 0.000 0.430 201 T N 3.003 117.634 114.554 0.129 0.000 2.792 201 T HA 0.432 4.797 4.350 0.026 0.000 0.280 201 T C -0.552 174.214 174.700 0.110 0.000 0.990 201 T CA -0.170 62.016 62.100 0.143 0.000 0.960 201 T CB 1.262 70.199 68.868 0.115 0.000 0.939 201 T HN 0.992 nan 8.240 nan 0.000 0.439 202 E N 2.769 123.061 120.200 0.154 0.000 2.200 202 E HA 0.434 4.800 4.350 0.026 0.000 0.283 202 E C -1.102 175.550 176.600 0.087 0.000 1.015 202 E CA -0.558 55.894 56.400 0.086 0.000 0.819 202 E CB 0.676 30.421 29.700 0.074 0.000 1.081 202 E HN 0.297 nan 8.360 nan 0.000 0.397 203 V N 5.572 125.502 119.914 0.027 0.000 2.284 203 V HA 0.114 4.250 4.120 0.026 0.000 0.274 203 V C -0.403 175.714 176.094 0.037 0.000 1.023 203 V CA -0.500 61.807 62.300 0.012 0.000 0.808 203 V CB 0.710 32.328 31.823 -0.342 0.000 1.035 203 V HN 0.976 nan 8.190 nan 0.000 0.445 204 E N 3.716 123.937 120.200 0.034 0.000 2.252 204 E HA -0.263 4.103 4.350 0.026 0.000 0.218 204 E C 1.286 177.890 176.600 0.007 0.000 1.253 204 E CA 0.705 57.116 56.400 0.018 0.000 0.705 204 E CB -1.137 28.578 29.700 0.026 0.000 1.172 204 E HN 1.391 nan 8.360 nan 0.000 0.369 205 G N -0.551 108.247 108.800 -0.004 0.000 2.179 205 G HA2 -0.338 3.637 3.960 0.026 0.000 0.260 205 G HA3 -0.338 3.637 3.960 0.026 0.000 0.260 205 G C 0.288 175.166 174.900 -0.037 0.000 0.977 205 G CA 0.500 45.586 45.100 -0.023 0.000 0.641 205 G HN 0.379 nan 8.290 nan 0.000 0.533 206 T N 1.478 116.010 114.554 -0.038 0.000 2.791 206 T HA 0.611 4.976 4.350 0.026 0.000 0.288 206 T C 0.043 174.616 174.700 -0.212 0.000 0.999 206 T CA 0.025 62.047 62.100 -0.131 0.000 0.952 206 T CB 1.716 70.516 68.868 -0.113 0.000 0.938 206 T HN 0.237 nan 8.240 nan 0.000 0.444 207 S N 2.808 118.291 115.700 -0.361 0.000 2.537 207 S HA 0.645 5.130 4.470 0.026 0.000 0.275 207 S C -0.668 173.537 174.600 -0.659 0.000 1.272 207 S CA -0.523 57.433 58.200 -0.406 0.000 1.050 207 S CB 0.185 63.071 63.200 -0.523 0.000 0.961 207 S HN 0.476 nan 8.310 nan 0.000 0.496 208 F N 1.378 121.167 119.950 -0.269 0.000 2.546 208 F HA 0.485 5.027 4.527 0.025 0.000 0.320 208 F C -0.138 175.611 175.800 -0.086 0.000 1.076 208 F CA -1.119 56.790 58.000 -0.151 0.000 0.928 208 F CB 1.053 40.060 39.000 0.011 0.000 1.189 208 F HN 0.300 nan 8.300 nan 0.000 0.465 209 L N 2.072 123.366 121.223 0.118 0.000 2.361 209 L HA 0.314 4.669 4.340 0.026 0.000 0.278 209 L C 0.831 177.840 176.870 0.231 0.000 1.113 209 L CA 0.565 55.485 54.840 0.132 0.000 0.849 209 L CB 0.455 42.578 42.059 0.108 0.000 1.155 209 L HN 0.832 nan 8.230 nan 0.000 0.452 210 T N 0.620 115.342 114.554 0.280 0.000 2.959 210 T HA 0.585 4.951 4.350 0.026 0.000 0.254 210 T C 0.555 175.431 174.700 0.293 0.000 1.003 210 T CA 0.186 62.440 62.100 0.255 0.000 0.950 210 T CB 0.339 69.345 68.868 0.230 0.000 1.090 210 T HN 0.743 nan 8.240 nan 0.000 0.503 211 G N 0.541 109.568 108.800 0.378 0.000 2.623 211 G HA2 0.634 4.609 3.960 0.026 0.000 0.290 211 G HA3 0.634 4.609 3.960 0.026 0.000 0.290 211 G C -2.097 172.990 174.900 0.312 0.000 1.437 211 G CA -1.004 44.323 45.100 0.379 0.000 0.798 211 G HN 0.290 nan 8.290 nan 0.000 0.488 212 I N 0.642 121.352 120.570 0.233 0.000 2.465 212 I HA 0.357 4.542 4.170 0.026 0.000 0.291 212 I C 0.096 176.327 176.117 0.189 0.000 1.014 212 I CA -0.746 60.667 61.300 0.190 0.000 1.093 212 I CB 2.187 40.243 38.000 0.095 0.000 1.267 212 I HN 0.296 nan 8.210 nan 0.000 0.431 213 I N 4.733 125.423 120.570 0.201 0.000 2.662 213 I HA -0.061 4.124 4.170 0.026 0.000 0.285 213 I C 1.073 177.156 176.117 -0.057 0.000 1.161 213 I CA 0.831 62.145 61.300 0.022 0.000 1.415 213 I CB 0.657 38.700 38.000 0.071 0.000 1.385 213 I HN 0.733 nan 8.210 nan 0.000 0.552 214 S N 7.376 122.956 115.700 -0.200 0.000 3.249 214 S HA 0.277 4.762 4.470 0.026 0.000 0.237 214 S C -0.421 174.231 174.600 0.086 0.000 1.007 214 S CA -0.300 57.925 58.200 0.042 0.000 0.811 214 S CB 0.561 63.815 63.200 0.091 0.000 0.832 214 S HN 0.743 nan 8.310 nan 0.000 0.573 215 W N -0.138 120.967 121.300 -0.325 0.000 2.959 215 W HA 0.642 5.319 4.660 0.028 0.000 0.358 215 W C -0.448 175.885 176.519 -0.310 0.000 1.228 215 W CA -0.496 56.606 57.345 -0.405 0.000 1.183 215 W CB 0.286 29.337 29.460 -0.681 0.000 1.467 215 W HN 0.507 nan 8.180 nan 0.000 0.578 216 G N 0.121 108.917 108.800 -0.007 0.000 2.488 216 G HA2 0.478 4.453 3.960 0.026 0.000 0.301 216 G HA3 0.478 4.453 3.960 0.026 0.000 0.301 216 G C -2.018 172.955 174.900 0.120 0.000 1.339 216 G CA -0.828 44.208 45.100 -0.107 0.000 0.803 216 G HN 0.518 nan 8.290 nan 0.000 0.482 220 c N 1.352 119.897 118.600 -0.092 0.000 3.517 220 c HA 0.717 5.302 4.570 0.026 0.000 0.202 220 c C -1.017 173.053 174.090 -0.033 0.000 1.370 220 c CA -0.315 56.011 56.329 -0.004 0.000 1.308 220 c CB -0.811 41.758 42.510 0.098 0.000 1.840 220 c HN 0.529 nan 8.230 nan 0.000 0.525 221 M N 1.194 120.746 119.600 -0.081 0.000 2.738 221 M HA 0.171 4.667 4.480 0.026 0.000 0.260 221 M C -0.925 175.315 176.300 -0.099 0.000 0.899 221 M CA -0.572 54.674 55.300 -0.090 0.000 0.838 221 M CB 0.824 33.355 32.600 -0.116 0.000 1.755 221 M HN 0.337 nan 8.290 nan 0.000 0.584 222 K N 1.028 121.385 120.400 -0.071 0.000 2.451 222 K HA 0.459 4.794 4.320 0.026 0.000 0.280 222 K C 1.051 177.585 176.600 -0.110 0.000 1.020 222 K CA 1.805 58.050 56.287 -0.069 0.000 1.008 222 K CB 0.093 32.578 32.500 -0.025 0.000 0.917 222 K HN 1.078 nan 8.250 nan 0.000 0.478 223 G N 2.764 111.457 108.800 -0.177 0.000 2.175 223 G HA2 -0.192 3.784 3.960 0.026 0.000 0.244 223 G HA3 -0.192 3.784 3.960 0.026 0.000 0.244 223 G C -0.299 174.393 174.900 -0.348 0.000 0.982 223 G CA 0.039 45.020 45.100 -0.198 0.000 0.641 223 G HN 0.519 nan 8.290 nan 0.000 0.527 224 K N -0.576 119.550 120.400 -0.457 0.000 2.281 224 K HA 0.802 5.137 4.320 0.026 0.000 0.242 224 K C -0.919 175.285 176.600 -0.659 0.000 0.971 224 K CA -0.643 55.411 56.287 -0.388 0.000 0.834 224 K CB 1.723 34.120 32.500 -0.171 0.000 1.181 224 K HN 0.173 nan 8.250 nan 0.000 0.435 225 Y N -1.534 118.755 120.300 -0.018 0.000 2.609 225 Y HA 0.437 5.002 4.550 0.025 0.000 0.342 225 Y C 0.747 176.574 175.900 -0.123 0.000 1.058 225 Y CA -1.083 57.002 58.100 -0.026 0.000 1.055 225 Y CB 1.710 40.166 38.460 -0.006 0.000 1.292 225 Y HN 0.688 nan 8.280 nan 0.000 0.476 226 G N 1.822 110.675 108.800 0.087 0.000 2.432 226 G HA2 0.501 4.476 3.960 0.026 0.000 0.257 226 G HA3 0.501 4.476 3.960 0.026 0.000 0.257 226 G C -0.864 173.820 174.900 -0.361 0.000 1.238 226 G CA -0.330 44.658 45.100 -0.188 0.000 0.838 226 G HN 0.330 nan 8.290 nan 0.000 0.547 227 I N 1.277 121.347 120.570 -0.833 0.000 2.412 227 I HA 0.417 4.602 4.170 0.026 0.000 0.296 227 I C -0.848 174.645 176.117 -1.040 0.000 0.987 227 I CA -1.264 59.479 61.300 -0.929 0.000 1.180 227 I CB 1.155 38.139 38.000 -1.692 0.000 1.340 227 I HN 0.374 nan 8.210 nan 0.000 0.455 228 Y N 2.210 122.087 120.300 -0.706 0.000 2.512 228 Y HA 0.368 4.934 4.550 0.026 0.000 0.348 228 Y C 0.612 176.171 175.900 -0.568 0.000 0.990 228 Y CA -0.841 56.816 58.100 -0.739 0.000 1.033 228 Y CB 1.896 39.511 38.460 -1.407 0.000 1.259 228 Y HN 0.408 nan 8.280 nan 0.000 0.461 229 T N 2.941 117.430 114.554 -0.108 0.000 2.814 229 T HA 0.084 4.450 4.350 0.026 0.000 0.297 229 T C 0.004 174.793 174.700 0.149 0.000 0.956 229 T CA -0.587 61.528 62.100 0.025 0.000 1.123 229 T CB 0.156 69.032 68.868 0.013 0.000 0.902 229 T HN 0.362 nan 8.240 nan 0.000 0.528 230 K N 3.981 124.544 120.400 0.272 0.000 2.228 230 K HA 0.144 4.479 4.320 0.026 0.000 0.284 230 K C 0.991 177.809 176.600 0.363 0.000 1.088 230 K CA -0.279 56.249 56.287 0.401 0.000 0.941 230 K CB -0.004 32.682 32.500 0.310 0.000 1.158 230 K HN 0.379 nan 8.250 nan 0.000 0.438 231 V N 2.800 122.919 119.914 0.341 0.000 2.594 231 V HA -0.264 3.871 4.120 0.026 0.000 0.253 231 V C 2.209 178.446 176.094 0.237 0.000 1.069 231 V CA 2.125 64.625 62.300 0.333 0.000 1.082 231 V CB -0.384 31.603 31.823 0.273 0.000 0.680 231 V HN 0.905 nan 8.190 nan 0.000 0.469 232 S N 0.849 116.624 115.700 0.126 0.000 2.400 232 S HA -0.239 4.247 4.470 0.026 0.000 0.232 232 S C 1.925 176.510 174.600 -0.025 0.000 1.025 232 S CA 1.057 59.276 58.200 0.033 0.000 0.993 232 S CB -0.485 62.693 63.200 -0.037 0.000 0.808 232 S HN 0.583 nan 8.310 nan 0.000 0.478 233 R N -0.078 120.356 120.500 -0.110 0.000 2.285 233 R HA 0.051 4.406 4.340 0.026 0.000 0.213 233 R C 0.577 176.505 176.300 -0.620 0.000 1.068 233 R CA 0.878 56.741 56.100 -0.394 0.000 1.004 233 R CB -0.463 29.481 30.300 -0.593 0.000 0.873 233 R HN 0.646 nan 8.270 nan 0.000 0.467 234 Y N -1.615 118.739 120.300 0.090 0.000 2.527 234 Y HA 0.131 4.698 4.550 0.028 0.000 0.247 234 Y C 1.973 178.042 175.900 0.282 0.000 1.138 234 Y CA -0.400 57.809 58.100 0.181 0.000 1.228 234 Y CB 0.247 38.792 38.460 0.141 0.000 1.252 234 Y HN -0.292 nan 8.280 nan 0.000 0.531 235 V N 0.560 120.633 119.914 0.264 0.000 2.392 235 V HA -0.310 3.825 4.120 0.026 0.000 0.249 235 V C 1.736 177.945 176.094 0.192 0.000 1.059 235 V CA 2.098 64.528 62.300 0.217 0.000 1.051 235 V CB -0.386 31.522 31.823 0.142 0.000 0.658 235 V HN 0.445 nan 8.190 nan 0.000 0.455 236 N N -0.920 117.888 118.700 0.180 0.000 2.120 236 N HA -0.215 4.540 4.740 0.026 0.000 0.188 236 N C 1.369 177.009 175.510 0.215 0.000 1.024 236 N CA 1.684 54.828 53.050 0.156 0.000 0.852 236 N CB -0.485 38.081 38.487 0.133 0.000 1.003 236 N HN 0.744 nan 8.380 nan 0.000 0.424 237 W N 1.618 122.992 121.300 0.122 0.000 2.381 237 W HA 0.067 4.739 4.660 0.019 0.000 0.301 237 W C 1.795 178.357 176.519 0.071 0.000 1.205 237 W CA 0.892 58.324 57.345 0.144 0.000 1.285 237 W CB -0.340 29.308 29.460 0.313 0.000 1.133 237 W HN -0.058 nan 8.180 nan 0.000 0.521 238 I N 0.985 121.655 120.570 0.166 0.000 2.179 238 I HA -0.342 3.843 4.170 0.026 0.000 0.242 238 I C 2.386 178.360 176.117 -0.238 0.000 1.088 238 I CA 1.715 62.926 61.300 -0.148 0.000 1.357 238 I CB -0.660 37.388 38.000 0.080 0.000 1.051 238 I HN -0.064 nan 8.210 nan 0.000 0.409 239 K N 0.419 120.764 120.400 -0.090 0.000 2.097 239 K HA -0.239 4.097 4.320 0.026 0.000 0.206 239 K C 2.056 178.556 176.600 -0.168 0.000 1.049 239 K CA 1.475 57.698 56.287 -0.106 0.000 0.933 239 K CB -0.188 32.298 32.500 -0.023 0.000 0.717 239 K HN 0.384 nan 8.250 nan 0.000 0.442 240 E N 1.108 121.209 120.200 -0.165 0.000 2.106 240 E HA -0.162 4.203 4.350 0.026 0.000 0.192 240 E C 1.488 177.905 176.600 -0.305 0.000 0.984 240 E CA 1.010 57.304 56.400 -0.176 0.000 0.806 240 E CB 0.321 29.962 29.700 -0.099 0.000 0.750 240 E HN 0.042 nan 8.360 nan 0.000 0.458 241 K N -0.071 120.020 120.400 -0.514 0.000 2.314 241 K HA 0.001 4.336 4.320 0.026 0.000 0.198 241 K C 1.828 177.827 176.600 -1.002 0.000 1.045 241 K CA 1.249 57.123 56.287 -0.689 0.000 0.988 241 K CB 0.347 32.291 32.500 -0.928 0.000 0.783 241 K HN 0.237 nan 8.250 nan 0.000 0.484 242 T N -1.317 112.659 114.554 -0.962 0.000 3.206 242 T HA 0.201 4.566 4.350 0.026 0.000 0.253 242 T C 0.404 174.779 174.700 -0.542 0.000 1.042 242 T CA -0.412 60.930 62.100 -1.264 0.000 0.931 242 T CB 0.002 68.333 68.868 -0.895 0.000 1.029 242 T HN -0.091 nan 8.240 nan 0.000 0.564 243 K N 1.624 121.836 120.400 -0.314 0.000 2.448 243 K HA 0.281 4.617 4.320 0.026 0.000 0.278 243 K C -0.205 176.404 176.600 0.015 0.000 1.009 243 K CA -0.020 56.202 56.287 -0.109 0.000 0.995 243 K CB 0.545 32.996 32.500 -0.082 0.000 0.917 243 K HN 0.359 nan 8.250 nan 0.000 0.481 244 L N 1.889 123.143 121.223 0.053 0.000 2.325 244 L HA 0.285 4.640 4.340 0.026 0.000 0.279 244 L C 0.687 177.594 176.870 0.062 0.000 1.054 244 L CA -0.454 54.445 54.840 0.099 0.000 0.804 244 L CB 1.555 43.672 42.059 0.096 0.000 1.200 244 L HN 0.654 nan 8.230 nan 0.000 0.436 245 T N 0.000 114.593 114.554 0.066 0.000 3.816 245 T HA 0.000 4.365 4.350 0.026 0.000 0.228 245 T CA 0.000 62.127 62.100 0.044 0.000 1.349 245 T CB 0.000 68.894 68.868 0.044 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658