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 1vyh_1_B DATA FIRST_RESID 6 DATA SEQUENCE SNPAAIPHAA EDIQGDDRWM SQHNRFVLDC KDKEPDVLFV GDSMVQLMQQ DATA SEQUENCE YEIWRELFSP LHALNFGIGG DTTRHVLWRL KNGELENIKP KVIVVWVGTN DATA SEQUENCE NHENTAEEVA GGIEAIVQLI NTRQPQAKII VLGLLPRGEK PNPLRQKNAK DATA SEQUENCE VNQLLKVSLP KLANVQLLDT DGGFVHSDGA ISCHDMFDFL HLTGGGYAKI DATA SEQUENCE CKPLHELIMQ LLEETPEE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.598 174.600 -0.003 0.000 1.055 6 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 6 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 7 N N 6.204 124.903 118.700 -0.001 0.000 2.420 7 N HA 0.236 4.976 4.740 0.000 0.000 0.262 7 N C -1.135 174.370 175.510 -0.008 0.000 1.144 7 N CA -1.799 51.250 53.050 -0.003 0.000 0.952 7 N CB 1.075 39.564 38.487 0.003 0.000 1.081 7 N HN 0.390 nan 8.380 nan 0.000 0.480 8 P HA -0.184 nan 4.420 nan 0.000 0.216 8 P C 0.923 178.203 177.300 -0.033 0.000 1.150 8 P CA 1.148 64.227 63.100 -0.035 0.000 0.843 8 P CB 0.050 31.723 31.700 -0.045 0.000 0.787 9 A N -0.030 122.778 122.820 -0.019 0.000 2.178 9 A HA 0.111 4.431 4.320 0.000 0.000 0.218 9 A C 2.097 179.685 177.584 0.007 0.000 1.157 9 A CA 1.535 53.565 52.037 -0.013 0.000 0.689 9 A CB -0.982 18.016 19.000 -0.004 0.000 0.787 9 A HN 0.287 nan 8.150 nan 0.000 0.465 10 A N -0.854 121.973 122.820 0.012 0.000 2.503 10 A HA 0.522 4.842 4.320 0.000 0.000 0.263 10 A C 0.330 177.937 177.584 0.038 0.000 1.258 10 A CA -0.314 51.741 52.037 0.031 0.000 0.936 10 A CB -0.002 19.014 19.000 0.028 0.000 1.070 10 A HN 0.329 nan 8.150 nan 0.000 0.522 11 I N 2.981 123.568 120.570 0.030 0.000 2.297 11 I HA 0.227 4.397 4.170 0.000 0.000 0.291 11 I C -2.171 174.005 176.117 0.099 0.000 1.033 11 I CA -2.210 59.118 61.300 0.046 0.000 1.253 11 I CB 1.457 39.463 38.000 0.010 0.000 1.396 11 I HN 0.109 nan 8.210 nan 0.000 0.476 12 P HA -0.041 nan 4.420 nan 0.000 0.267 12 P C -0.719 176.832 177.300 0.419 0.000 1.200 12 P CA 0.506 63.776 63.100 0.284 0.000 0.772 12 P CB 0.639 32.487 31.700 0.247 0.000 0.855 13 H N 0.526 119.772 119.070 0.293 0.000 3.184 13 H HA 0.390 4.946 4.556 0.000 0.000 0.317 13 H C -1.474 173.671 175.328 -0.305 0.000 1.065 13 H CA -0.635 55.413 56.048 -0.000 0.000 1.462 13 H CB 1.176 30.880 29.762 -0.096 0.000 2.037 13 H HN 0.507 nan 8.280 nan 0.000 0.431 14 A N 3.494 125.622 122.820 -1.154 0.000 2.409 14 A HA 0.607 4.927 4.320 0.000 0.000 0.262 14 A C 0.358 177.162 177.584 -1.300 0.000 1.113 14 A CA 0.117 51.263 52.037 -1.484 0.000 0.790 14 A CB 0.246 18.091 19.000 -1.926 0.000 1.046 14 A HN 0.731 nan 8.150 nan 0.000 0.496 15 A N 3.164 125.030 122.820 -1.591 0.000 2.444 15 A HA 0.377 4.697 4.320 0.000 0.000 0.273 15 A C 0.317 177.356 177.584 -0.909 0.000 1.136 15 A CA -0.178 51.085 52.037 -1.289 0.000 0.799 15 A CB -0.334 17.523 19.000 -1.905 0.000 1.081 15 A HN 0.852 nan 8.150 nan 0.000 0.509 16 E N 2.130 122.000 120.200 -0.550 0.000 2.376 16 E HA 0.017 4.367 4.350 0.000 0.000 0.266 16 E C -0.074 176.367 176.600 -0.265 0.000 1.009 16 E CA 0.043 56.245 56.400 -0.329 0.000 0.902 16 E CB 0.671 30.252 29.700 -0.199 0.000 0.972 16 E HN 0.746 nan 8.360 nan 0.000 0.439 17 D N 4.811 125.100 120.400 -0.185 0.000 2.343 17 D HA 0.009 4.649 4.640 0.000 0.000 0.255 17 D C 0.596 176.844 176.300 -0.086 0.000 1.187 17 D CA -0.162 53.768 54.000 -0.116 0.000 0.875 17 D CB 0.701 41.465 40.800 -0.061 0.000 1.136 17 D HN 0.521 nan 8.370 nan 0.000 0.469 18 I N 0.069 120.594 120.570 -0.075 0.000 4.057 18 I HA 0.088 4.258 4.170 0.000 0.000 0.334 18 I C 1.723 177.817 176.117 -0.038 0.000 1.308 18 I CA -0.459 60.808 61.300 -0.055 0.000 1.125 18 I CB 0.178 38.145 38.000 -0.055 0.000 1.034 18 I HN 0.258 nan 8.210 nan 0.000 0.401 19 Q N 1.729 121.507 119.800 -0.035 0.000 2.324 19 Q HA 0.271 4.611 4.340 0.000 0.000 0.207 19 Q C 1.737 177.725 176.000 -0.020 0.000 0.928 19 Q CA 1.151 56.940 55.803 -0.024 0.000 0.890 19 Q CB 0.669 29.395 28.738 -0.020 0.000 1.001 19 Q HN 0.719 nan 8.270 nan 0.000 0.517 20 G N 1.202 109.989 108.800 -0.021 0.000 2.545 20 G HA2 -0.209 3.752 3.960 0.000 0.000 0.195 20 G HA3 -0.209 3.752 3.960 0.000 0.000 0.195 20 G C 0.325 175.216 174.900 -0.015 0.000 1.009 20 G CA 0.291 45.381 45.100 -0.018 0.000 0.703 20 G HN 0.439 nan 8.290 nan 0.000 0.479 21 D N 1.144 121.536 120.400 -0.014 0.000 2.328 21 D HA 0.287 4.927 4.640 0.000 0.000 0.221 21 D C 0.783 177.076 176.300 -0.011 0.000 1.072 21 D CA 0.418 54.410 54.000 -0.013 0.000 0.850 21 D CB -0.110 40.681 40.800 -0.014 0.000 0.922 21 D HN 0.217 nan 8.370 nan 0.000 0.516 22 D N 0.647 121.042 120.400 -0.007 0.000 2.755 22 D HA -0.252 4.388 4.640 0.000 0.000 0.227 22 D C 0.746 177.052 176.300 0.009 0.000 1.211 22 D CA 0.348 54.350 54.000 0.003 0.000 0.663 22 D CB -0.584 40.215 40.800 -0.000 0.000 0.983 22 D HN 0.366 nan 8.370 nan 0.000 0.407 23 R N -0.705 119.806 120.500 0.018 0.000 2.161 23 R HA -0.024 4.316 4.340 0.000 0.000 0.213 23 R C 1.895 178.198 176.300 0.005 0.000 1.055 23 R CA 0.994 57.093 56.100 -0.001 0.000 0.996 23 R CB -0.105 30.195 30.300 -0.000 0.000 0.901 23 R HN 0.484 nan 8.270 nan 0.000 0.456 24 W N 0.897 122.116 121.300 -0.135 0.000 2.379 24 W HA -0.159 4.501 4.660 0.000 0.000 0.307 24 W C 1.891 178.317 176.519 -0.154 0.000 1.200 24 W CA 1.182 58.428 57.345 -0.165 0.000 1.297 24 W CB 0.025 29.356 29.460 -0.215 0.000 1.140 24 W HN -0.082 nan 8.180 nan 0.000 0.507 25 M N -0.034 119.643 119.600 0.128 0.000 2.159 25 M HA -0.176 4.304 4.480 0.000 0.000 0.263 25 M C 2.147 178.390 176.300 -0.095 0.000 1.063 25 M CA 1.560 56.883 55.300 0.039 0.000 1.110 25 M CB -1.619 31.039 32.600 0.097 0.000 1.374 25 M HN -0.076 nan 8.290 nan 0.000 0.411 26 S N 0.431 116.067 115.700 -0.107 0.000 2.365 26 S HA -0.224 4.246 4.470 0.000 0.000 0.225 26 S C 1.878 176.312 174.600 -0.278 0.000 1.039 26 S CA 1.462 59.573 58.200 -0.149 0.000 1.033 26 S CB -0.197 62.934 63.200 -0.114 0.000 0.887 26 S HN 0.535 nan 8.310 nan 0.000 0.447 27 Q N -0.714 118.846 119.800 -0.399 0.000 2.079 27 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 27 Q C 2.129 177.468 176.000 -1.102 0.000 0.974 27 Q CA 1.591 56.972 55.803 -0.702 0.000 0.840 27 Q CB -0.238 28.096 28.738 -0.674 0.000 0.898 27 Q HN 0.646 nan 8.270 nan 0.000 0.430 28 H N 1.195 119.698 119.070 -0.945 0.000 2.319 28 H HA -0.119 4.437 4.556 0.000 0.000 0.299 28 H C 1.600 176.628 175.328 -0.501 0.000 1.092 28 H CA 2.081 57.657 56.048 -0.787 0.000 1.302 28 H CB -0.046 29.369 29.762 -0.579 0.000 1.373 28 H HN 0.195 nan 8.280 nan 0.000 0.497 29 N N 0.615 119.053 118.700 -0.436 0.000 2.043 29 N HA -0.177 4.563 4.740 0.000 0.000 0.193 29 N C 2.081 177.407 175.510 -0.308 0.000 1.037 29 N CA 1.316 54.158 53.050 -0.345 0.000 0.851 29 N CB -0.542 37.839 38.487 -0.176 0.000 1.027 29 N HN 0.370 nan 8.380 nan 0.000 0.422 30 R N 0.161 120.472 120.500 -0.316 0.000 2.119 30 R HA -0.136 4.204 4.340 0.000 0.000 0.246 30 R C 2.094 178.380 176.300 -0.023 0.000 1.146 30 R CA 1.404 57.398 56.100 -0.177 0.000 0.962 30 R CB -0.350 29.825 30.300 -0.209 0.000 0.863 30 R HN 0.316 nan 8.270 nan 0.000 0.442 31 F N -0.532 119.232 119.950 -0.310 0.000 2.128 31 F HA -0.185 4.342 4.527 0.000 0.000 0.295 31 F C 2.491 178.037 175.800 -0.424 0.000 1.100 31 F CA 0.371 58.064 58.000 -0.513 0.000 1.260 31 F CB -0.275 38.052 39.000 -1.123 0.000 1.009 31 F HN -0.133 nan 8.300 nan 0.000 0.476 32 V N 0.848 120.604 119.914 -0.262 0.000 2.282 32 V HA -0.342 3.778 4.120 0.000 0.000 0.249 32 V C 2.303 178.352 176.094 -0.075 0.000 1.057 32 V CA 1.822 63.994 62.300 -0.213 0.000 1.032 32 V CB -0.727 30.913 31.823 -0.306 0.000 0.645 32 V HN 0.311 nan 8.190 nan 0.000 0.447 33 L N -0.062 121.120 121.223 -0.068 0.000 2.042 33 L HA -0.243 4.097 4.340 0.000 0.000 0.210 33 L C 2.261 179.160 176.870 0.048 0.000 1.076 33 L CA 2.094 56.926 54.840 -0.012 0.000 0.749 33 L CB -0.544 41.503 42.059 -0.021 0.000 0.893 33 L HN 0.332 nan 8.230 nan 0.000 0.432 34 D N -1.190 119.272 120.400 0.104 0.000 2.178 34 D HA -0.182 4.458 4.640 0.000 0.000 0.201 34 D C 2.200 178.617 176.300 0.194 0.000 0.980 34 D CA 1.263 55.373 54.000 0.182 0.000 0.842 34 D CB -0.306 40.685 40.800 0.320 0.000 0.948 34 D HN 0.432 nan 8.370 nan 0.000 0.472 35 C N 0.691 120.102 119.300 0.186 0.000 2.456 35 C HA -0.014 4.446 4.460 0.000 0.000 0.279 35 C C 2.399 177.445 174.990 0.094 0.000 1.427 35 C CA 0.144 59.264 59.018 0.170 0.000 1.778 35 C CB -0.567 27.264 27.740 0.152 0.000 1.842 35 C HN 0.346 nan 8.230 nan 0.000 0.531 36 K N 1.082 121.521 120.400 0.065 0.000 2.186 36 K HA -0.088 4.232 4.320 0.000 0.000 0.202 36 K C 0.588 177.214 176.600 0.043 0.000 1.052 36 K CA 2.166 58.478 56.287 0.041 0.000 0.965 36 K CB 0.001 32.515 32.500 0.023 0.000 0.746 36 K HN 0.564 nan 8.250 nan 0.000 0.457 37 D N -0.894 119.537 120.400 0.053 0.000 2.516 37 D HA 0.123 4.763 4.640 0.000 0.000 0.241 37 D C -0.097 176.236 176.300 0.054 0.000 1.246 37 D CA -0.409 53.618 54.000 0.046 0.000 0.808 37 D CB 0.280 41.102 40.800 0.037 0.000 1.147 37 D HN -0.076 nan 8.370 nan 0.000 0.527 38 K N 0.904 121.346 120.400 0.071 0.000 2.179 38 K HA 0.501 4.821 4.320 0.000 0.000 0.238 38 K C -0.119 176.517 176.600 0.061 0.000 1.033 38 K CA -0.360 55.971 56.287 0.073 0.000 0.926 38 K CB 0.937 33.492 32.500 0.092 0.000 1.151 38 K HN 0.219 nan 8.250 nan 0.000 0.492 39 E N 0.840 121.072 120.200 0.054 0.000 2.738 39 E HA 0.226 4.576 4.350 0.000 0.000 0.347 39 E C -2.605 174.011 176.600 0.027 0.000 1.077 39 E CA -1.409 55.011 56.400 0.033 0.000 0.755 39 E CB 0.719 30.427 29.700 0.014 0.000 1.576 39 E HN 0.278 nan 8.360 nan 0.000 0.379 40 P HA 0.304 nan 4.420 nan 0.000 0.278 40 P C -0.453 176.861 177.300 0.023 0.000 1.258 40 P CA -0.349 62.779 63.100 0.046 0.000 0.811 40 P CB 1.575 33.283 31.700 0.014 0.000 1.063 41 D N -0.842 119.586 120.400 0.047 0.000 2.324 41 D HA 0.078 4.718 4.640 0.000 0.000 0.212 41 D C 0.220 176.529 176.300 0.016 0.000 0.984 41 D CA 0.982 54.995 54.000 0.021 0.000 0.885 41 D CB 0.350 41.170 40.800 0.034 0.000 0.996 41 D HN 0.089 nan 8.370 nan 0.000 0.505 42 V N 1.415 121.352 119.914 0.038 0.000 2.656 42 V HA 0.433 4.553 4.120 0.000 0.000 0.307 42 V C -0.504 175.615 176.094 0.041 0.000 1.051 42 V CA -0.859 61.455 62.300 0.023 0.000 0.893 42 V CB 3.032 34.892 31.823 0.061 0.000 0.999 42 V HN -0.052 nan 8.190 nan 0.000 0.426 43 L N 4.203 125.413 121.223 -0.022 0.000 2.376 43 L HA 0.632 4.972 4.340 0.000 0.000 0.275 43 L C -1.704 175.159 176.870 -0.011 0.000 0.987 43 L CA -0.355 54.450 54.840 -0.057 0.000 0.828 43 L CB 1.667 43.639 42.059 -0.145 0.000 1.249 43 L HN 0.556 nan 8.230 nan 0.000 0.409 44 F N 4.727 124.597 119.950 -0.133 0.000 2.404 44 F HA 0.460 4.987 4.527 0.000 0.000 0.354 44 F C 0.382 176.168 175.800 -0.024 0.000 1.122 44 F CA -0.600 57.385 58.000 -0.025 0.000 1.080 44 F CB 1.726 40.780 39.000 0.089 0.000 1.131 44 F HN 0.161 nan 8.300 nan 0.000 0.471 45 V N 0.974 121.001 119.914 0.187 0.000 2.815 45 V HA 1.101 5.221 4.120 0.000 0.000 0.314 45 V C -0.070 176.176 176.094 0.253 0.000 1.064 45 V CA -0.254 62.180 62.300 0.223 0.000 0.952 45 V CB 1.169 33.122 31.823 0.217 0.000 1.020 45 V HN 1.072 nan 8.190 nan 0.000 0.439 46 G N 3.159 112.110 108.800 0.251 0.000 2.334 46 G HA2 0.306 4.266 3.960 0.000 0.000 0.249 46 G HA3 0.306 4.266 3.960 0.000 0.000 0.249 46 G C -1.191 173.825 174.900 0.193 0.000 1.327 46 G CA 0.150 45.391 45.100 0.234 0.000 0.979 46 G HN 1.317 nan 8.290 nan 0.000 0.471 47 D N -1.065 119.407 120.400 0.120 0.000 2.541 47 D HA 0.524 5.164 4.640 0.000 0.000 0.276 47 D C 2.156 178.486 176.300 0.050 0.000 1.190 47 D CA 1.095 55.147 54.000 0.087 0.000 1.095 47 D CB -0.056 40.767 40.800 0.038 0.000 1.173 47 D HN 0.893 nan 8.370 nan 0.000 0.604 48 S N -0.739 114.985 115.700 0.040 0.000 2.380 48 S HA -0.269 4.201 4.470 0.000 0.000 0.229 48 S C 1.985 176.602 174.600 0.029 0.000 1.043 48 S CA 1.396 59.619 58.200 0.039 0.000 1.038 48 S CB -0.680 62.569 63.200 0.082 0.000 0.872 48 S HN 0.435 nan 8.310 nan 0.000 0.456 49 M N 1.457 120.989 119.600 -0.113 0.000 2.144 49 M HA -0.045 4.435 4.480 0.000 0.000 0.260 49 M C 2.329 178.701 176.300 0.120 0.000 1.067 49 M CA 1.159 56.321 55.300 -0.230 0.000 1.095 49 M CB -1.753 30.021 32.600 -1.377 0.000 1.365 49 M HN 0.330 nan 8.290 nan 0.000 0.406 50 V N -0.370 119.628 119.914 0.139 0.000 2.407 50 V HA -0.214 3.906 4.120 0.000 0.000 0.245 50 V C 2.437 178.571 176.094 0.067 0.000 1.041 50 V CA 1.718 64.195 62.300 0.295 0.000 1.040 50 V CB -1.094 30.936 31.823 0.345 0.000 0.671 50 V HN 0.462 nan 8.190 nan 0.000 0.455 51 Q N -0.041 119.778 119.800 0.032 0.000 2.061 51 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 51 Q C 2.267 178.195 176.000 -0.121 0.000 0.984 51 Q CA 1.862 57.636 55.803 -0.049 0.000 0.846 51 Q CB -0.190 28.553 28.738 0.009 0.000 0.902 51 Q HN 0.474 nan 8.270 nan 0.000 0.421 52 L N 0.277 121.482 121.223 -0.031 0.000 2.201 52 L HA -0.134 4.206 4.340 0.000 0.000 0.212 52 L C 2.393 179.199 176.870 -0.106 0.000 1.105 52 L CA 1.275 56.116 54.840 0.002 0.000 0.775 52 L CB -0.661 41.535 42.059 0.228 0.000 0.913 52 L HN 0.584 nan 8.230 nan 0.000 0.440 53 M N -0.711 118.727 119.600 -0.270 0.000 2.149 53 M HA -0.310 4.170 4.480 0.000 0.000 0.261 53 M C 2.131 178.285 176.300 -0.243 0.000 1.064 53 M CA 1.768 56.807 55.300 -0.433 0.000 1.102 53 M CB -0.138 32.383 32.600 -0.131 0.000 1.369 53 M HN 0.305 nan 8.290 nan 0.000 0.408 54 Q N -0.417 119.027 119.800 -0.594 0.000 2.226 54 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 54 Q C 1.685 177.458 176.000 -0.377 0.000 0.975 54 Q CA 1.088 56.351 55.803 -0.900 0.000 0.866 54 Q CB 0.144 28.240 28.738 -1.070 0.000 0.915 54 Q HN 0.482 nan 8.270 nan 0.000 0.440 55 Q N -1.043 118.586 119.800 -0.285 0.000 2.435 55 Q HA -0.007 4.333 4.340 0.000 0.000 0.207 55 Q C -0.425 175.374 176.000 -0.336 0.000 0.956 55 Q CA 0.757 56.371 55.803 -0.315 0.000 0.917 55 Q CB 0.155 28.642 28.738 -0.418 0.000 0.997 55 Q HN 0.352 nan 8.270 nan 0.000 0.497 56 Y N -0.043 120.223 120.300 -0.057 0.000 2.387 56 Y HA 0.123 4.673 4.550 0.000 0.000 0.330 56 Y C 1.543 177.471 175.900 0.046 0.000 1.133 56 Y CA -0.751 57.354 58.100 0.008 0.000 1.152 56 Y CB 1.081 39.558 38.460 0.028 0.000 1.215 56 Y HN -0.127 nan 8.280 nan 0.000 0.466 57 E N 1.554 121.881 120.200 0.212 0.000 2.187 57 E HA -0.235 4.115 4.350 0.000 0.000 0.199 57 E C 1.933 178.592 176.600 0.099 0.000 1.004 57 E CA 1.458 57.930 56.400 0.119 0.000 0.813 57 E CB -0.217 29.535 29.700 0.087 0.000 0.736 57 E HN 0.822 nan 8.360 nan 0.000 0.468 58 I N -1.252 119.395 120.570 0.127 0.000 2.676 58 I HA -0.135 4.035 4.170 0.000 0.000 0.259 58 I C 2.192 178.304 176.117 -0.009 0.000 1.194 58 I CA 0.923 62.242 61.300 0.032 0.000 1.473 58 I CB -0.161 37.869 38.000 0.051 0.000 1.096 58 I HN 0.102 nan 8.210 nan 0.000 0.443 59 W N 3.427 124.692 121.300 -0.058 0.000 2.407 59 W HA -0.186 4.474 4.660 0.000 0.000 0.305 59 W C 2.463 178.926 176.519 -0.093 0.000 1.196 59 W CA 1.950 59.264 57.345 -0.051 0.000 1.311 59 W CB -0.277 29.183 29.460 0.000 0.000 1.135 59 W HN 0.291 nan 8.180 nan 0.000 0.514 60 R N 0.717 121.296 120.500 0.133 0.000 2.285 60 R HA -0.121 4.220 4.340 0.000 0.000 0.213 60 R C 1.742 177.976 176.300 -0.110 0.000 1.068 60 R CA 1.912 58.025 56.100 0.021 0.000 1.004 60 R CB -0.661 29.677 30.300 0.063 0.000 0.873 60 R HN 0.236 nan 8.270 nan 0.000 0.467 61 E N -0.397 119.702 120.200 -0.168 0.000 2.307 61 E HA 0.009 4.359 4.350 0.000 0.000 0.195 61 E C 1.079 177.466 176.600 -0.355 0.000 0.975 61 E CA 0.226 56.500 56.400 -0.210 0.000 0.878 61 E CB 0.336 29.935 29.700 -0.169 0.000 0.845 61 E HN 0.293 nan 8.360 nan 0.000 0.488 62 L N -1.106 119.781 121.223 -0.561 0.000 2.588 62 L HA 0.239 4.579 4.340 0.000 0.000 0.194 62 L C 1.139 177.565 176.870 -0.740 0.000 1.070 62 L CA 0.942 55.256 54.840 -0.876 0.000 0.852 62 L CB -0.268 40.944 42.059 -1.412 0.000 1.199 62 L HN 0.161 nan 8.230 nan 0.000 0.486 63 F N -1.783 117.856 119.950 -0.519 0.000 2.622 63 F HA 0.243 4.770 4.527 0.000 0.000 0.288 63 F C 2.510 177.939 175.800 -0.618 0.000 1.120 63 F CA 0.242 57.845 58.000 -0.662 0.000 1.423 63 F CB -1.087 37.125 39.000 -1.314 0.000 1.127 63 F HN -0.153 nan 8.300 nan 0.000 0.588 64 S N 1.048 116.465 115.700 -0.472 0.000 2.365 64 S HA -0.130 4.340 4.470 0.000 0.000 0.225 64 S C -0.583 173.889 174.600 -0.215 0.000 1.039 64 S CA 1.767 59.820 58.200 -0.245 0.000 1.033 64 S CB -1.104 62.024 63.200 -0.120 0.000 0.887 64 S HN 0.176 nan 8.310 nan 0.000 0.447 65 P HA 0.084 nan 4.420 nan 0.000 0.237 65 P C 0.711 177.935 177.300 -0.127 0.000 1.178 65 P CA 0.393 63.383 63.100 -0.184 0.000 0.766 65 P CB 0.060 31.696 31.700 -0.107 0.000 0.876 66 L N -1.844 119.344 121.223 -0.058 0.000 2.558 66 L HA 0.121 4.461 4.340 0.000 0.000 0.225 66 L C -0.170 176.812 176.870 0.188 0.000 1.128 66 L CA 0.336 55.230 54.840 0.091 0.000 0.868 66 L CB -1.918 40.216 42.059 0.125 0.000 1.006 66 L HN 0.128 nan 8.230 nan 0.000 0.454 67 H N -1.497 117.579 119.070 0.011 0.000 2.935 67 H HA -0.029 4.527 4.556 0.000 0.000 0.341 67 H C 0.211 175.555 175.328 0.026 0.000 1.161 67 H CA 0.473 56.533 56.048 0.020 0.000 1.135 67 H CB -1.482 28.290 29.762 0.017 0.000 1.605 67 H HN 0.344 nan 8.280 nan 0.000 0.409 68 A N 2.111 124.985 122.820 0.089 0.000 2.350 68 A HA 0.756 5.076 4.320 0.000 0.000 0.324 68 A C -0.132 177.536 177.584 0.140 0.000 1.118 68 A CA -0.743 51.356 52.037 0.104 0.000 0.783 68 A CB 1.355 20.354 19.000 -0.000 0.000 1.236 68 A HN 0.335 nan 8.150 nan 0.000 0.457 69 L N 1.959 123.219 121.223 0.061 0.000 2.334 69 L HA 0.474 4.814 4.340 0.000 0.000 0.272 69 L C -0.191 176.599 176.870 -0.133 0.000 1.020 69 L CA -0.794 53.986 54.840 -0.100 0.000 0.812 69 L CB 1.778 43.596 42.059 -0.402 0.000 1.264 69 L HN 0.823 nan 8.230 nan 0.000 0.439 70 N N 2.546 121.106 118.700 -0.234 0.000 2.524 70 N HA 0.262 5.002 4.740 0.000 0.000 0.261 70 N C -0.913 174.406 175.510 -0.317 0.000 0.998 70 N CA -0.335 52.563 53.050 -0.254 0.000 0.915 70 N CB 0.878 39.080 38.487 -0.474 0.000 1.187 70 N HN 0.491 nan 8.380 nan 0.000 0.507 71 F N 1.359 121.050 119.950 -0.432 0.000 2.916 71 F HA 0.295 4.822 4.527 0.000 0.000 0.294 71 F C 1.592 177.244 175.800 -0.247 0.000 1.189 71 F CA -0.911 56.545 58.000 -0.906 0.000 1.369 71 F CB 0.819 39.469 39.000 -0.584 0.000 0.961 71 F HN 0.401 nan 8.300 nan 0.000 0.508 72 G N 1.555 110.414 108.800 0.099 0.000 2.372 72 G HA2 0.567 4.527 3.960 0.000 0.000 0.283 72 G HA3 0.567 4.527 3.960 0.000 0.000 0.283 72 G C -0.640 174.412 174.900 0.254 0.000 1.177 72 G CA -0.274 44.938 45.100 0.186 0.000 0.842 72 G HN 0.221 nan 8.290 nan 0.000 0.503 73 I N 1.246 121.940 120.570 0.208 0.000 2.545 73 I HA 0.369 4.539 4.170 0.000 0.000 0.292 73 I C 0.885 177.078 176.117 0.128 0.000 1.040 73 I CA -1.018 60.361 61.300 0.133 0.000 1.068 73 I CB 2.222 40.251 38.000 0.048 0.000 1.251 73 I HN 0.584 nan 8.210 nan 0.000 0.424 74 G N 2.486 111.341 108.800 0.093 0.000 2.406 74 G HA2 0.404 4.364 3.960 0.000 0.000 0.251 74 G HA3 0.404 4.364 3.960 0.000 0.000 0.251 74 G C 0.937 175.909 174.900 0.120 0.000 1.271 74 G CA 0.502 45.654 45.100 0.087 0.000 0.859 74 G HN 1.151 nan 8.290 nan 0.000 0.540 75 G N 1.825 110.700 108.800 0.124 0.000 2.189 75 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 75 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 75 G C 0.337 175.329 174.900 0.153 0.000 0.975 75 G CA 0.472 45.648 45.100 0.127 0.000 0.644 75 G HN 0.832 nan 8.290 nan 0.000 0.537 76 D N 1.222 121.741 120.400 0.198 0.000 2.443 76 D HA 0.494 5.134 4.640 0.000 0.000 0.239 76 D C 1.340 177.828 176.300 0.315 0.000 1.136 76 D CA 1.215 55.405 54.000 0.317 0.000 0.879 76 D CB 0.909 41.913 40.800 0.339 0.000 1.195 76 D HN 0.510 nan 8.370 nan 0.000 0.443 77 T N -2.117 112.704 114.554 0.445 0.000 2.922 77 T HA 0.364 4.714 4.350 0.000 0.000 0.281 77 T C 1.542 176.327 174.700 0.141 0.000 1.005 77 T CA -0.170 62.035 62.100 0.176 0.000 0.982 77 T CB 0.981 69.869 68.868 0.034 0.000 1.158 77 T HN 0.347 nan 8.240 nan 0.000 0.566 78 T N -0.124 114.475 114.554 0.075 0.000 2.720 78 T HA -0.162 4.188 4.350 0.000 0.000 0.268 78 T C 1.940 176.696 174.700 0.093 0.000 1.037 78 T CA 0.840 62.995 62.100 0.091 0.000 1.144 78 T CB -0.500 68.403 68.868 0.059 0.000 0.864 78 T HN 0.604 nan 8.240 nan 0.000 0.444 79 R N 0.911 121.416 120.500 0.009 0.000 2.091 79 R HA -0.111 4.229 4.340 0.000 0.000 0.238 79 R C 2.364 178.726 176.300 0.103 0.000 1.136 79 R CA 1.931 58.035 56.100 0.008 0.000 0.959 79 R CB -0.763 29.478 30.300 -0.099 0.000 0.856 79 R HN 0.664 nan 8.270 nan 0.000 0.437 80 H N -0.022 119.154 119.070 0.178 0.000 2.299 80 H HA -0.048 4.508 4.556 0.000 0.000 0.302 80 H C 2.322 177.877 175.328 0.380 0.000 1.078 80 H CA 1.220 57.410 56.048 0.236 0.000 1.323 80 H CB -0.068 29.825 29.762 0.218 0.000 1.381 80 H HN -0.109 nan 8.280 nan 0.000 0.498 81 V N 0.961 121.129 119.914 0.424 0.000 2.324 81 V HA -0.278 3.842 4.120 0.000 0.000 0.250 81 V C 2.370 178.644 176.094 0.300 0.000 1.060 81 V CA 1.641 64.145 62.300 0.340 0.000 1.042 81 V CB -0.612 31.370 31.823 0.266 0.000 0.650 81 V HN 0.284 nan 8.190 nan 0.000 0.450 82 L N -1.705 119.675 121.223 0.263 0.000 1.944 82 L HA -0.280 4.060 4.340 0.000 0.000 0.218 82 L C 2.255 179.282 176.870 0.261 0.000 1.075 82 L CA 2.772 57.743 54.840 0.219 0.000 0.767 82 L CB -0.653 41.517 42.059 0.186 0.000 0.890 82 L HN 0.485 nan 8.230 nan 0.000 0.434 83 W N 0.639 122.021 121.300 0.137 0.000 2.290 83 W HA -0.298 4.362 4.660 0.000 0.000 0.318 83 W C 2.881 179.464 176.519 0.107 0.000 1.248 83 W CA 1.898 59.317 57.345 0.124 0.000 1.263 83 W CB -0.108 29.435 29.460 0.139 0.000 1.147 83 W HN -0.005 nan 8.180 nan 0.000 0.494 84 R N -0.328 120.498 120.500 0.544 0.000 2.096 84 R HA -0.218 4.122 4.340 0.000 0.000 0.240 84 R C 2.168 178.609 176.300 0.235 0.000 1.139 84 R CA 2.076 58.374 56.100 0.330 0.000 0.952 84 R CB -1.225 29.245 30.300 0.283 0.000 0.854 84 R HN 0.359 nan 8.270 nan 0.000 0.436 85 L N 0.557 121.899 121.223 0.199 0.000 2.056 85 L HA -0.149 4.191 4.340 0.000 0.000 0.207 85 L C 2.616 179.522 176.870 0.060 0.000 1.078 85 L CA 1.304 56.231 54.840 0.146 0.000 0.749 85 L CB -0.396 41.749 42.059 0.145 0.000 0.901 85 L HN 0.149 nan 8.230 nan 0.000 0.433 86 K N 0.128 120.523 120.400 -0.007 0.000 2.148 86 K HA -0.076 4.244 4.320 0.000 0.000 0.204 86 K C 0.861 177.345 176.600 -0.193 0.000 1.050 86 K CA 0.869 57.092 56.287 -0.107 0.000 0.942 86 K CB 0.056 32.460 32.500 -0.159 0.000 0.724 86 K HN 0.356 nan 8.250 nan 0.000 0.446 87 N N -0.062 118.468 118.700 -0.282 0.000 2.455 87 N HA 0.048 4.788 4.740 0.000 0.000 0.258 87 N C 0.071 175.571 175.510 -0.017 0.000 1.158 87 N CA 0.562 53.440 53.050 -0.288 0.000 0.893 87 N CB 1.352 39.390 38.487 -0.748 0.000 1.173 87 N HN 0.347 nan 8.380 nan 0.000 0.503 88 G N 0.927 109.729 108.800 0.004 0.000 2.154 88 G HA2 -0.196 3.764 3.960 0.000 0.000 0.186 88 G HA3 -0.196 3.764 3.960 0.000 0.000 0.186 88 G C 0.425 175.339 174.900 0.024 0.000 1.000 88 G CA -0.458 44.647 45.100 0.009 0.000 0.664 88 G HN 0.390 nan 8.290 nan 0.000 0.513 89 E N -0.420 119.825 120.200 0.075 0.000 2.445 89 E HA 0.320 4.670 4.350 0.000 0.000 0.189 89 E C 1.332 178.053 176.600 0.203 0.000 1.069 89 E CA 0.131 56.579 56.400 0.081 0.000 0.871 89 E CB 0.170 29.915 29.700 0.074 0.000 0.991 89 E HN 0.543 nan 8.360 nan 0.000 0.481 90 L N 1.078 122.380 121.223 0.132 0.000 3.267 90 L HA 0.202 4.542 4.340 0.000 0.000 0.289 90 L C -0.134 176.785 176.870 0.081 0.000 1.260 90 L CA -0.050 54.862 54.840 0.121 0.000 1.034 90 L CB 0.548 42.663 42.059 0.095 0.000 1.413 90 L HN -0.040 nan 8.230 nan 0.000 0.594 91 E N 0.433 120.678 120.200 0.075 0.000 2.202 91 E HA 0.383 4.733 4.350 0.000 0.000 0.272 91 E C -0.128 176.505 176.600 0.054 0.000 0.951 91 E CA -0.532 55.897 56.400 0.049 0.000 0.813 91 E CB 1.370 31.088 29.700 0.031 0.000 1.151 91 E HN 0.136 nan 8.360 nan 0.000 0.398 92 N N -0.295 118.429 118.700 0.040 0.000 2.319 92 N HA -0.227 4.513 4.740 0.000 0.000 0.215 92 N C 0.819 176.353 175.510 0.040 0.000 1.091 92 N CA 1.898 54.970 53.050 0.036 0.000 2.762 92 N CB -1.790 36.719 38.487 0.038 0.000 0.823 92 N HN 0.665 nan 8.380 nan 0.000 0.453 93 I N -0.054 120.549 120.570 0.056 0.000 2.779 93 I HA 0.274 4.444 4.170 0.000 0.000 0.285 93 I C 0.374 176.511 176.117 0.033 0.000 1.134 93 I CA 0.340 61.670 61.300 0.049 0.000 1.398 93 I CB 0.535 38.576 38.000 0.069 0.000 1.404 93 I HN -0.023 nan 8.210 nan 0.000 0.587 94 K N 4.592 125.003 120.400 0.018 0.000 3.098 94 K HA 0.381 4.701 4.320 0.000 0.000 0.170 94 K C -2.616 173.984 176.600 -0.001 0.000 1.106 94 K CA -1.347 54.945 56.287 0.009 0.000 0.864 94 K CB 1.022 33.525 32.500 0.005 0.000 1.047 94 K HN 0.503 nan 8.250 nan 0.000 0.609 95 P HA 0.088 nan 4.420 nan 0.000 0.269 95 P C 0.276 177.564 177.300 -0.019 0.000 1.215 95 P CA -0.139 62.953 63.100 -0.014 0.000 0.780 95 P CB 1.297 32.982 31.700 -0.025 0.000 0.898 96 K N 0.355 120.742 120.400 -0.022 0.000 2.116 96 K HA 0.089 4.409 4.320 0.000 0.000 0.203 96 K C 0.311 176.887 176.600 -0.039 0.000 1.052 96 K CA 0.913 57.184 56.287 -0.026 0.000 0.952 96 K CB 0.180 32.666 32.500 -0.023 0.000 0.729 96 K HN 0.256 nan 8.250 nan 0.000 0.446 97 V N 1.604 121.487 119.914 -0.052 0.000 2.656 97 V HA 0.378 4.498 4.120 0.000 0.000 0.307 97 V C -0.680 175.345 176.094 -0.114 0.000 1.051 97 V CA -0.838 61.411 62.300 -0.084 0.000 0.893 97 V CB 2.100 33.861 31.823 -0.103 0.000 0.999 97 V HN 0.055 nan 8.190 nan 0.000 0.426 98 I N 3.777 124.270 120.570 -0.128 0.000 2.433 98 I HA 0.521 4.692 4.170 0.000 0.000 0.292 98 I C -0.834 175.150 176.117 -0.221 0.000 1.001 98 I CA -0.923 60.289 61.300 -0.148 0.000 1.119 98 I CB 2.228 40.185 38.000 -0.071 0.000 1.289 98 I HN 0.251 nan 8.210 nan 0.000 0.438 99 V N 7.038 126.739 119.914 -0.355 0.000 2.384 99 V HA 0.364 4.484 4.120 0.000 0.000 0.287 99 V C -0.041 175.958 176.094 -0.158 0.000 1.020 99 V CA -0.589 61.474 62.300 -0.396 0.000 0.850 99 V CB 2.012 33.312 31.823 -0.872 0.000 0.987 99 V HN 0.389 nan 8.190 nan 0.000 0.436 100 V N 4.521 124.408 119.914 -0.045 0.000 2.483 100 V HA 0.513 4.633 4.120 0.000 0.000 0.295 100 V C -0.889 175.336 176.094 0.220 0.000 1.035 100 V CA -0.532 61.827 62.300 0.097 0.000 0.896 100 V CB 1.945 33.821 31.823 0.088 0.000 0.986 100 V HN 0.906 nan 8.190 nan 0.000 0.447 101 W N 5.516 126.861 121.300 0.075 0.000 2.534 101 W HA 0.720 5.380 4.660 0.000 0.000 0.292 101 W C -1.604 174.984 176.519 0.115 0.000 1.027 101 W CA -0.864 56.540 57.345 0.099 0.000 1.304 101 W CB 1.320 30.863 29.460 0.139 0.000 1.187 101 W HN 0.368 nan 8.180 nan 0.000 0.356 102 V N 3.262 123.355 119.914 0.299 0.000 3.049 102 V HA 0.916 5.036 4.120 0.000 0.000 0.309 102 V C 0.351 176.513 176.094 0.114 0.000 1.148 102 V CA -0.192 62.194 62.300 0.142 0.000 0.990 102 V CB 1.540 33.455 31.823 0.154 0.000 1.039 102 V HN 0.569 nan 8.190 nan 0.000 0.430 103 G N 1.494 110.319 108.800 0.042 0.000 3.211 103 G HA2 -0.195 3.765 3.960 0.000 0.000 0.202 103 G HA3 -0.195 3.765 3.960 0.000 0.000 0.202 103 G C 1.047 175.918 174.900 -0.047 0.000 1.035 103 G CA 0.861 45.973 45.100 0.021 0.000 0.846 103 G HN 1.019 nan 8.290 nan 0.000 0.464 104 T N 0.515 115.028 114.554 -0.069 0.000 3.098 104 T HA 0.016 4.366 4.350 0.000 0.000 0.266 104 T C 1.628 176.191 174.700 -0.228 0.000 1.145 104 T CA 1.818 63.846 62.100 -0.121 0.000 1.092 104 T CB -0.393 68.413 68.868 -0.104 0.000 0.908 104 T HN 0.235 nan 8.240 nan 0.000 0.526 105 N N 1.645 120.231 118.700 -0.190 0.000 2.280 105 N HA 0.127 4.867 4.740 0.000 0.000 0.192 105 N C 0.337 175.656 175.510 -0.318 0.000 1.109 105 N CA 0.013 52.922 53.050 -0.236 0.000 0.855 105 N CB -0.038 38.441 38.487 -0.013 0.000 0.974 105 N HN 0.477 nan 8.380 nan 0.000 0.482 106 N N 1.484 120.021 118.700 -0.273 0.000 2.878 106 N HA -0.005 4.735 4.740 0.000 0.000 0.282 106 N C -0.516 174.887 175.510 -0.177 0.000 1.284 106 N CA 0.039 52.993 53.050 -0.161 0.000 1.053 106 N CB -0.045 38.397 38.487 -0.075 0.000 1.382 106 N HN 0.372 nan 8.380 nan 0.000 0.529 107 H N 0.506 119.583 119.070 0.011 0.000 2.913 107 H HA 0.011 4.567 4.556 0.000 0.000 0.365 107 H C 0.917 176.244 175.328 -0.000 0.000 1.155 107 H CA 0.246 56.296 56.048 0.004 0.000 1.417 107 H CB 0.653 30.417 29.762 0.002 0.000 1.386 107 H HN 0.249 nan 8.280 nan 0.000 0.614 108 E N -0.935 119.333 120.200 0.113 0.000 4.223 108 E HA -0.228 4.122 4.350 0.000 0.000 0.379 108 E C -0.695 175.917 176.600 0.020 0.000 0.610 108 E CA 0.491 56.922 56.400 0.051 0.000 1.397 108 E CB -0.873 28.852 29.700 0.043 0.000 1.803 108 E HN 0.748 nan 8.360 nan 0.000 0.385 109 N N 0.879 119.588 118.700 0.016 0.000 2.240 109 N HA 0.214 4.954 4.740 0.000 0.000 0.302 109 N C -0.168 175.346 175.510 0.006 0.000 1.106 109 N CA 0.146 53.197 53.050 0.003 0.000 0.778 109 N CB 1.894 40.376 38.487 -0.008 0.000 1.431 109 N HN 0.065 nan 8.380 nan 0.000 0.479 110 T N -1.742 112.815 114.554 0.006 0.000 2.860 110 T HA 0.267 4.617 4.350 0.000 0.000 0.299 110 T C 1.550 176.255 174.700 0.007 0.000 1.045 110 T CA -0.237 61.867 62.100 0.008 0.000 1.071 110 T CB 1.038 69.910 68.868 0.007 0.000 0.985 110 T HN 0.539 nan 8.240 nan 0.000 0.537 111 A N 1.869 124.695 122.820 0.010 0.000 1.915 111 A HA -0.219 4.101 4.320 0.000 0.000 0.220 111 A C 2.180 179.772 177.584 0.013 0.000 1.198 111 A CA 2.394 54.438 52.037 0.012 0.000 0.647 111 A CB -1.269 17.740 19.000 0.014 0.000 0.825 111 A HN 0.978 nan 8.150 nan 0.000 0.456 112 E N -0.124 120.083 120.200 0.011 0.000 2.038 112 E HA -0.188 4.162 4.350 0.000 0.000 0.195 112 E C 1.996 178.602 176.600 0.011 0.000 1.000 112 E CA 1.616 58.023 56.400 0.011 0.000 0.803 112 E CB -0.317 29.388 29.700 0.009 0.000 0.750 112 E HN 0.771 nan 8.360 nan 0.000 0.448 113 E N 0.231 120.436 120.200 0.008 0.000 2.070 113 E HA -0.210 4.140 4.350 0.000 0.000 0.197 113 E C 2.196 178.802 176.600 0.010 0.000 1.004 113 E CA 1.482 57.886 56.400 0.007 0.000 0.805 113 E CB -0.197 29.503 29.700 0.001 0.000 0.744 113 E HN 0.070 nan 8.360 nan 0.000 0.451 114 V N 1.479 121.399 119.914 0.010 0.000 2.282 114 V HA -0.334 3.786 4.120 0.000 0.000 0.249 114 V C 2.374 178.484 176.094 0.027 0.000 1.057 114 V CA 2.016 64.325 62.300 0.015 0.000 1.032 114 V CB -0.826 31.004 31.823 0.011 0.000 0.645 114 V HN 0.358 nan 8.190 nan 0.000 0.447 115 A N 0.344 123.179 122.820 0.026 0.000 1.902 115 A HA -0.105 4.215 4.320 0.000 0.000 0.217 115 A C 2.443 180.044 177.584 0.029 0.000 1.181 115 A CA 1.981 54.036 52.037 0.030 0.000 0.623 115 A CB -1.290 17.726 19.000 0.025 0.000 0.818 115 A HN 0.546 nan 8.150 nan 0.000 0.443 116 G N -0.445 108.369 108.800 0.023 0.000 2.476 116 G HA2 -0.046 3.914 3.960 0.000 0.000 0.218 116 G HA3 -0.046 3.914 3.960 0.000 0.000 0.218 116 G C 1.578 176.495 174.900 0.029 0.000 1.164 116 G CA 1.414 46.528 45.100 0.023 0.000 0.768 116 G HN 0.742 nan 8.290 nan 0.000 0.560 117 G N 1.333 110.151 108.800 0.031 0.000 2.545 117 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 117 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 117 G C 1.774 176.706 174.900 0.054 0.000 1.218 117 G CA 1.084 46.208 45.100 0.041 0.000 0.787 117 G HN 0.441 nan 8.290 nan 0.000 0.571 118 I N 0.661 121.266 120.570 0.057 0.000 2.113 118 I HA -0.254 3.916 4.170 0.000 0.000 0.242 118 I C 2.786 178.936 176.117 0.055 0.000 1.064 118 I CA 1.853 63.193 61.300 0.066 0.000 1.320 118 I CB -0.597 37.445 38.000 0.069 0.000 1.028 118 I HN 0.301 nan 8.210 nan 0.000 0.406 119 E N 0.953 121.179 120.200 0.043 0.000 2.070 119 E HA -0.262 4.088 4.350 0.000 0.000 0.197 119 E C 2.334 178.955 176.600 0.035 0.000 1.004 119 E CA 1.575 57.995 56.400 0.034 0.000 0.805 119 E CB -0.254 29.462 29.700 0.027 0.000 0.744 119 E HN 0.567 nan 8.360 nan 0.000 0.451 120 A N 0.871 123.714 122.820 0.039 0.000 1.902 120 A HA -0.199 4.121 4.320 0.000 0.000 0.217 120 A C 2.181 179.794 177.584 0.049 0.000 1.181 120 A CA 1.230 53.291 52.037 0.041 0.000 0.623 120 A CB -0.615 18.410 19.000 0.043 0.000 0.818 120 A HN 0.161 nan 8.150 nan 0.000 0.443 121 I N -0.510 120.097 120.570 0.062 0.000 2.127 121 I HA -0.268 3.902 4.170 0.000 0.000 0.241 121 I C 2.429 178.581 176.117 0.059 0.000 1.075 121 I CA 1.547 62.891 61.300 0.073 0.000 1.334 121 I CB -0.337 37.718 38.000 0.092 0.000 1.040 121 I HN 0.181 nan 8.210 nan 0.000 0.405 122 V N 0.016 119.959 119.914 0.049 0.000 2.255 122 V HA -0.379 3.741 4.120 0.000 0.000 0.247 122 V C 2.422 178.534 176.094 0.029 0.000 1.051 122 V CA 2.072 64.393 62.300 0.035 0.000 1.018 122 V CB -0.778 31.061 31.823 0.027 0.000 0.641 122 V HN 0.457 nan 8.190 nan 0.000 0.445 123 Q N -0.951 118.866 119.800 0.028 0.000 2.062 123 Q HA -0.292 4.048 4.340 0.000 0.000 0.209 123 Q C 2.228 178.243 176.000 0.025 0.000 0.996 123 Q CA 2.408 58.225 55.803 0.023 0.000 0.859 123 Q CB -0.414 28.338 28.738 0.023 0.000 0.920 123 Q HN 0.519 nan 8.270 nan 0.000 0.415 124 L N 0.220 121.463 121.223 0.032 0.000 2.012 124 L HA -0.213 4.127 4.340 0.000 0.000 0.210 124 L C 1.972 178.862 176.870 0.034 0.000 1.073 124 L CA 1.680 56.541 54.840 0.034 0.000 0.748 124 L CB -0.484 41.601 42.059 0.044 0.000 0.891 124 L HN 0.297 nan 8.230 nan 0.000 0.431 125 I N 0.339 120.933 120.570 0.039 0.000 2.099 125 I HA -0.385 3.785 4.170 0.000 0.000 0.239 125 I C 1.998 178.129 176.117 0.023 0.000 1.066 125 I CA 2.135 63.457 61.300 0.036 0.000 1.324 125 I CB -0.571 37.450 38.000 0.035 0.000 1.037 125 I HN 0.544 nan 8.210 nan 0.000 0.401 126 N N -1.026 117.684 118.700 0.017 0.000 2.571 126 N HA -0.090 4.650 4.740 0.000 0.000 0.189 126 N C 1.377 176.893 175.510 0.011 0.000 1.154 126 N CA 0.836 53.892 53.050 0.010 0.000 0.907 126 N CB -0.104 38.387 38.487 0.005 0.000 0.977 126 N HN 0.314 nan 8.380 nan 0.000 0.449 127 T N 1.098 115.661 114.554 0.014 0.000 2.837 127 T HA 0.061 4.411 4.350 0.000 0.000 0.248 127 T C 1.828 176.535 174.700 0.013 0.000 1.033 127 T CA 0.595 62.702 62.100 0.012 0.000 1.150 127 T CB 0.059 68.935 68.868 0.013 0.000 0.865 127 T HN 0.098 nan 8.240 nan 0.000 0.425 128 R N 1.093 121.604 120.500 0.017 0.000 2.189 128 R HA 0.143 4.483 4.340 0.000 0.000 0.218 128 R C 0.668 176.979 176.300 0.019 0.000 1.074 128 R CA 0.889 57.000 56.100 0.019 0.000 0.991 128 R CB 0.276 30.591 30.300 0.025 0.000 0.883 128 R HN 0.286 nan 8.270 nan 0.000 0.457 129 Q N -0.449 119.362 119.800 0.018 0.000 2.719 129 Q HA 0.202 4.542 4.340 0.000 0.000 0.376 129 Q C -2.180 173.824 176.000 0.006 0.000 0.856 129 Q CA -1.489 54.322 55.803 0.013 0.000 1.038 129 Q CB 1.473 30.221 28.738 0.016 0.000 1.418 129 Q HN 0.172 nan 8.270 nan 0.000 0.395 130 P HA -0.258 nan 4.420 nan 0.000 0.218 130 P C 1.336 178.634 177.300 -0.003 0.000 1.146 130 P CA 1.478 64.578 63.100 0.001 0.000 0.813 130 P CB 0.297 31.997 31.700 0.001 0.000 0.778 131 Q N 0.381 120.179 119.800 -0.004 0.000 2.311 131 Q HA 0.027 4.367 4.340 0.000 0.000 0.203 131 Q C 0.776 176.768 176.000 -0.013 0.000 0.954 131 Q CA 0.581 56.379 55.803 -0.008 0.000 0.885 131 Q CB -0.760 27.974 28.738 -0.007 0.000 0.963 131 Q HN 0.084 nan 8.270 nan 0.000 0.471 132 A N 1.866 124.678 122.820 -0.012 0.000 2.401 132 A HA 0.339 4.659 4.320 0.000 0.000 0.259 132 A C -0.451 177.118 177.584 -0.026 0.000 1.103 132 A CA -0.409 51.616 52.037 -0.020 0.000 0.789 132 A CB 0.314 19.303 19.000 -0.018 0.000 1.035 132 A HN 0.231 nan 8.150 nan 0.000 0.491 133 K N 2.118 122.496 120.400 -0.036 0.000 2.227 133 K HA 0.475 4.795 4.320 0.000 0.000 0.280 133 K C -1.039 175.527 176.600 -0.057 0.000 1.041 133 K CA 0.110 56.372 56.287 -0.042 0.000 0.905 133 K CB 1.188 33.661 32.500 -0.044 0.000 1.068 133 K HN 0.620 nan 8.250 nan 0.000 0.470 134 I N 4.383 124.922 120.570 -0.052 0.000 2.377 134 I HA 0.325 4.495 4.170 0.000 0.000 0.293 134 I C -0.212 175.859 176.117 -0.077 0.000 0.987 134 I CA -0.761 60.501 61.300 -0.063 0.000 1.185 134 I CB 1.207 39.185 38.000 -0.037 0.000 1.341 134 I HN 0.368 nan 8.210 nan 0.000 0.455 135 I N 6.432 126.934 120.570 -0.113 0.000 2.404 135 I HA 0.359 4.529 4.170 0.000 0.000 0.293 135 I C -0.546 175.503 176.117 -0.113 0.000 0.992 135 I CA -0.773 60.454 61.300 -0.121 0.000 1.149 135 I CB 1.905 39.804 38.000 -0.169 0.000 1.315 135 I HN 0.177 nan 8.210 nan 0.000 0.446 136 V N 7.351 127.215 119.914 -0.082 0.000 2.357 136 V HA 0.353 4.473 4.120 0.000 0.000 0.284 136 V C 0.109 176.139 176.094 -0.107 0.000 1.018 136 V CA -0.581 61.686 62.300 -0.055 0.000 0.841 136 V CB 1.557 33.379 31.823 -0.001 0.000 0.991 136 V HN 0.473 nan 8.190 nan 0.000 0.437 137 L N 4.712 125.813 121.223 -0.203 0.000 2.367 137 L HA 0.448 4.788 4.340 0.000 0.000 0.275 137 L C 1.253 178.014 176.870 -0.181 0.000 1.129 137 L CA 0.166 54.754 54.840 -0.420 0.000 0.839 137 L CB 0.656 42.031 42.059 -1.141 0.000 1.133 137 L HN 0.740 nan 8.230 nan 0.000 0.453 138 G N 3.642 112.392 108.800 -0.084 0.000 2.594 138 G HA2 0.325 4.285 3.960 0.000 0.000 0.243 138 G HA3 0.325 4.285 3.960 0.000 0.000 0.243 138 G C -0.095 174.966 174.900 0.269 0.000 1.229 138 G CA -0.756 44.394 45.100 0.083 0.000 0.843 138 G HN 0.440 nan 8.290 nan 0.000 0.578 139 L N 0.699 122.080 121.223 0.264 0.000 2.416 139 L HA 0.184 4.524 4.340 0.000 0.000 0.272 139 L C 0.564 177.579 176.870 0.242 0.000 1.161 139 L CA -0.195 54.818 54.840 0.289 0.000 0.845 139 L CB 0.507 42.659 42.059 0.155 0.000 1.119 139 L HN 0.224 nan 8.230 nan 0.000 0.464 140 L N 4.064 125.441 121.223 0.257 0.000 2.379 140 L HA 0.414 4.754 4.340 0.000 0.000 0.269 140 L C -1.906 175.019 176.870 0.092 0.000 1.084 140 L CA -1.830 53.129 54.840 0.199 0.000 0.802 140 L CB 1.470 43.651 42.059 0.203 0.000 1.175 140 L HN 0.351 nan 8.230 nan 0.000 0.448 141 P HA 0.138 nan 4.420 nan 0.000 0.271 141 P C -1.288 176.005 177.300 -0.010 0.000 1.238 141 P CA -0.109 63.020 63.100 0.049 0.000 0.794 141 P CB 0.468 32.220 31.700 0.086 0.000 0.959 142 R N -0.781 119.710 120.500 -0.015 0.000 2.734 142 R HA 0.741 5.081 4.340 0.000 0.000 0.271 142 R C -0.749 175.530 176.300 -0.035 0.000 1.021 142 R CA -0.915 55.162 56.100 -0.038 0.000 0.893 142 R CB 0.830 31.100 30.300 -0.050 0.000 1.244 142 R HN 0.727 nan 8.270 nan 0.000 0.464 143 G N 0.771 109.551 108.800 -0.033 0.000 2.705 143 G HA2 -0.247 3.713 3.960 0.000 0.000 0.686 143 G HA3 -0.247 3.713 3.960 0.000 0.000 0.686 143 G C 0.209 174.924 174.900 -0.309 0.000 1.285 143 G CA 0.219 45.235 45.100 -0.140 0.000 0.800 143 G HN 0.981 nan 8.290 nan 0.000 0.611 144 E N 0.366 120.133 120.200 -0.721 0.000 2.028 144 E HA 0.005 4.355 4.350 0.000 0.000 0.191 144 E C 1.116 177.512 176.600 -0.341 0.000 0.988 144 E CA 1.348 57.223 56.400 -0.876 0.000 0.799 144 E CB 0.031 28.986 29.700 -1.241 0.000 0.755 144 E HN 0.565 nan 8.360 nan 0.000 0.447 145 K N 0.764 121.010 120.400 -0.257 0.000 2.281 145 K HA 0.354 4.674 4.320 0.000 0.000 0.242 145 K C -2.575 173.968 176.600 -0.095 0.000 0.971 145 K CA -2.590 53.615 56.287 -0.136 0.000 0.834 145 K CB 1.753 34.183 32.500 -0.117 0.000 1.181 145 K HN 0.014 nan 8.250 nan 0.000 0.435 146 P HA -0.106 nan 4.420 nan 0.000 0.266 146 P C -1.253 176.025 177.300 -0.035 0.000 1.186 146 P CA 0.370 63.450 63.100 -0.033 0.000 0.767 146 P CB 0.304 31.993 31.700 -0.018 0.000 0.820 147 N N 0.666 119.352 118.700 -0.024 0.000 3.127 147 N HA 0.121 4.861 4.740 0.000 0.000 0.239 147 N C -2.809 172.698 175.510 -0.006 0.000 1.407 147 N CA -1.626 51.412 53.050 -0.020 0.000 0.891 147 N CB 0.436 38.904 38.487 -0.031 0.000 1.447 147 N HN -0.020 nan 8.380 nan 0.000 0.507 148 P HA -0.172 nan 4.420 nan 0.000 0.221 148 P C 1.364 178.674 177.300 0.017 0.000 1.153 148 P CA 1.489 64.594 63.100 0.008 0.000 0.858 148 P CB 0.248 31.954 31.700 0.010 0.000 0.783 149 L N -2.072 119.162 121.223 0.019 0.000 2.202 149 L HA 0.074 4.414 4.340 0.000 0.000 0.205 149 L C 2.780 179.662 176.870 0.019 0.000 1.083 149 L CA 0.591 55.449 54.840 0.029 0.000 0.790 149 L CB -0.688 41.400 42.059 0.049 0.000 0.942 149 L HN -0.145 nan 8.230 nan 0.000 0.452 150 R N 0.456 120.964 120.500 0.013 0.000 2.117 150 R HA -0.243 4.097 4.340 0.000 0.000 0.243 150 R C 2.339 178.652 176.300 0.022 0.000 1.143 150 R CA 1.845 57.955 56.100 0.017 0.000 0.968 150 R CB -0.091 30.215 30.300 0.011 0.000 0.863 150 R HN 0.397 nan 8.270 nan 0.000 0.444 151 Q N -0.146 119.664 119.800 0.017 0.000 2.046 151 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 151 Q C 1.992 178.005 176.000 0.020 0.000 0.975 151 Q CA 1.774 57.587 55.803 0.017 0.000 0.836 151 Q CB 0.050 28.796 28.738 0.013 0.000 0.896 151 Q HN 0.143 nan 8.270 nan 0.000 0.428 152 K N 0.289 120.701 120.400 0.020 0.000 1.978 152 K HA -0.207 4.113 4.320 0.000 0.000 0.214 152 K C 1.689 178.302 176.600 0.022 0.000 1.049 152 K CA 1.848 58.147 56.287 0.019 0.000 0.939 152 K CB -0.020 32.491 32.500 0.018 0.000 0.721 152 K HN 0.131 nan 8.250 nan 0.000 0.441 153 N N 0.661 119.376 118.700 0.025 0.000 2.094 153 N HA -0.214 4.526 4.740 0.000 0.000 0.191 153 N C 1.613 177.151 175.510 0.045 0.000 1.023 153 N CA 1.608 54.680 53.050 0.037 0.000 0.857 153 N CB -0.677 37.836 38.487 0.042 0.000 1.013 153 N HN 0.377 nan 8.380 nan 0.000 0.426 154 A N 0.981 123.825 122.820 0.040 0.000 1.883 154 A HA -0.205 4.115 4.320 0.000 0.000 0.217 154 A C 2.179 179.783 177.584 0.033 0.000 1.186 154 A CA 1.799 53.859 52.037 0.039 0.000 0.624 154 A CB -0.638 18.382 19.000 0.033 0.000 0.822 154 A HN 0.279 nan 8.150 nan 0.000 0.444 155 K N -0.608 119.808 120.400 0.027 0.000 2.020 155 K HA -0.147 4.173 4.320 0.000 0.000 0.212 155 K C 1.879 178.495 176.600 0.026 0.000 1.050 155 K CA 1.781 58.081 56.287 0.023 0.000 0.929 155 K CB -0.439 32.072 32.500 0.019 0.000 0.714 155 K HN 0.251 nan 8.250 nan 0.000 0.443 156 V N 2.267 122.199 119.914 0.031 0.000 2.250 156 V HA -0.374 3.746 4.120 0.000 0.000 0.250 156 V C 1.953 178.071 176.094 0.040 0.000 1.060 156 V CA 2.152 64.474 62.300 0.036 0.000 1.030 156 V CB -0.662 31.186 31.823 0.043 0.000 0.643 156 V HN 0.441 nan 8.190 nan 0.000 0.445 157 N N -0.186 118.541 118.700 0.046 0.000 2.061 157 N HA -0.272 4.468 4.740 0.000 0.000 0.193 157 N C 1.925 177.453 175.510 0.029 0.000 1.030 157 N CA 2.011 55.086 53.050 0.042 0.000 0.856 157 N CB -0.375 38.139 38.487 0.046 0.000 1.023 157 N HN 0.625 nan 8.380 nan 0.000 0.424 158 Q N 0.774 120.590 119.800 0.026 0.000 2.014 158 Q HA -0.066 4.274 4.340 0.000 0.000 0.207 158 Q C 2.239 178.249 176.000 0.017 0.000 0.993 158 Q CA 1.316 57.130 55.803 0.019 0.000 0.850 158 Q CB -0.085 28.663 28.738 0.017 0.000 0.916 158 Q HN 0.313 nan 8.270 nan 0.000 0.417 159 L N 0.192 121.426 121.223 0.018 0.000 2.131 159 L HA -0.207 4.133 4.340 0.000 0.000 0.210 159 L C 2.399 179.279 176.870 0.017 0.000 1.092 159 L CA 0.995 55.844 54.840 0.017 0.000 0.759 159 L CB -0.625 41.444 42.059 0.018 0.000 0.903 159 L HN 0.389 nan 8.230 nan 0.000 0.435 160 L N -0.134 121.102 121.223 0.021 0.000 2.072 160 L HA -0.197 4.143 4.340 0.000 0.000 0.205 160 L C 2.717 179.594 176.870 0.013 0.000 1.079 160 L CA 1.094 55.946 54.840 0.020 0.000 0.752 160 L CB -0.436 41.640 42.059 0.028 0.000 0.906 160 L HN 0.241 nan 8.230 nan 0.000 0.436 161 K N -0.172 120.235 120.400 0.011 0.000 2.113 161 K HA -0.205 4.115 4.320 0.000 0.000 0.208 161 K C 1.949 178.551 176.600 0.004 0.000 1.047 161 K CA 1.450 57.740 56.287 0.006 0.000 0.928 161 K CB 0.037 32.540 32.500 0.006 0.000 0.716 161 K HN 0.103 nan 8.250 nan 0.000 0.446 162 V N 0.310 120.228 119.914 0.007 0.000 2.379 162 V HA -0.146 3.974 4.120 0.000 0.000 0.243 162 V C 1.994 178.092 176.094 0.005 0.000 1.035 162 V CA 2.003 64.307 62.300 0.005 0.000 1.035 162 V CB 0.326 32.153 31.823 0.007 0.000 0.673 162 V HN 0.515 nan 8.190 nan 0.000 0.457 163 S N -1.239 114.466 115.700 0.008 0.000 2.524 163 S HA 0.169 4.639 4.470 0.000 0.000 0.216 163 S C 1.691 176.295 174.600 0.007 0.000 0.987 163 S CA 0.285 58.490 58.200 0.008 0.000 0.909 163 S CB -0.052 63.154 63.200 0.011 0.000 0.781 163 S HN 0.459 nan 8.310 nan 0.000 0.521 164 L N 0.775 122.001 121.223 0.006 0.000 2.249 164 L HA 0.180 4.520 4.340 0.000 0.000 0.207 164 L C -1.107 175.763 176.870 -0.001 0.000 1.090 164 L CA 0.290 55.132 54.840 0.003 0.000 0.802 164 L CB -1.278 40.782 42.059 0.002 0.000 0.947 164 L HN 0.199 nan 8.230 nan 0.000 0.453 165 P HA -0.096 nan 4.420 nan 0.000 0.234 165 P C 0.156 177.455 177.300 -0.003 0.000 1.167 165 P CA 0.997 64.094 63.100 -0.004 0.000 0.763 165 P CB 0.033 31.730 31.700 -0.005 0.000 0.835 166 K N -0.140 120.260 120.400 -0.000 0.000 2.488 166 K HA 0.391 4.711 4.320 0.000 0.000 0.255 166 K C 0.020 176.620 176.600 0.000 0.000 1.036 166 K CA -0.978 55.309 56.287 0.000 0.000 0.990 166 K CB -0.111 32.390 32.500 0.002 0.000 1.304 166 K HN -0.277 nan 8.250 nan 0.000 0.505 167 L N -0.784 120.439 121.223 0.002 0.000 0.809 167 L HA -0.238 4.102 4.340 0.000 0.000 0.364 167 L C -0.492 176.378 176.870 -0.001 0.000 1.004 167 L CA 0.402 55.243 54.840 0.002 0.000 1.222 167 L CB -0.866 41.196 42.059 0.005 0.000 0.271 167 L HN 0.926 nan 8.230 nan 0.000 0.176 168 A N 3.911 126.731 122.820 -0.001 0.000 2.331 168 A HA 0.666 4.986 4.320 0.000 0.000 0.283 168 A C 0.812 178.392 177.584 -0.007 0.000 1.142 168 A CA 0.189 52.224 52.037 -0.004 0.000 0.812 168 A CB 0.270 19.268 19.000 -0.003 0.000 1.074 168 A HN 0.987 nan 8.150 nan 0.000 0.497 169 N N -0.534 118.159 118.700 -0.011 0.000 2.696 169 N HA -0.137 4.603 4.740 0.000 0.000 0.256 169 N C -0.761 174.737 175.510 -0.020 0.000 1.031 169 N CA 1.333 54.373 53.050 -0.017 0.000 0.730 169 N CB -1.509 36.968 38.487 -0.017 0.000 0.894 169 N HN 0.820 nan 8.380 nan 0.000 0.544 170 V N -0.689 119.214 119.914 -0.019 0.000 2.808 170 V HA 0.654 4.774 4.120 0.000 0.000 0.308 170 V C 0.065 176.145 176.094 -0.024 0.000 1.099 170 V CA -1.021 61.266 62.300 -0.022 0.000 0.920 170 V CB 2.557 34.373 31.823 -0.012 0.000 1.014 170 V HN 0.308 nan 8.190 nan 0.000 0.425 171 Q N 3.234 123.015 119.800 -0.033 0.000 2.416 171 Q HA 0.780 5.120 4.340 0.000 0.000 0.281 171 Q C -1.768 174.209 176.000 -0.038 0.000 1.067 171 Q CA -0.951 54.833 55.803 -0.032 0.000 0.809 171 Q CB 3.166 31.883 28.738 -0.035 0.000 1.418 171 Q HN 0.711 nan 8.270 nan 0.000 0.411 172 L N 2.103 123.308 121.223 -0.031 0.000 2.292 172 L HA 0.455 4.795 4.340 0.000 0.000 0.284 172 L C -1.401 175.440 176.870 -0.047 0.000 1.065 172 L CA -0.606 54.214 54.840 -0.034 0.000 0.806 172 L CB 1.203 43.253 42.059 -0.015 0.000 1.175 172 L HN 0.706 nan 8.230 nan 0.000 0.431 173 L N 5.234 126.414 121.223 -0.072 0.000 2.295 173 L HA 0.442 4.782 4.340 0.000 0.000 0.281 173 L C -0.981 175.841 176.870 -0.080 0.000 1.018 173 L CA -0.097 54.696 54.840 -0.077 0.000 0.841 173 L CB 0.937 42.935 42.059 -0.101 0.000 1.218 173 L HN 0.659 nan 8.230 nan 0.000 0.424 174 D N 3.473 123.847 120.400 -0.043 0.000 2.479 174 D HA 0.186 4.826 4.640 0.000 0.000 0.218 174 D C -0.547 175.744 176.300 -0.015 0.000 1.131 174 D CA -0.163 53.826 54.000 -0.018 0.000 0.916 174 D CB 0.606 41.409 40.800 0.004 0.000 1.022 174 D HN 0.543 nan 8.370 nan 0.000 0.515 175 T N 2.470 117.010 114.554 -0.023 0.000 2.916 175 T HA 0.204 4.554 4.350 0.000 0.000 0.303 175 T C -0.060 174.650 174.700 0.017 0.000 1.025 175 T CA -0.364 61.730 62.100 -0.010 0.000 1.142 175 T CB 0.934 69.800 68.868 -0.003 0.000 0.947 175 T HN 0.257 nan 8.240 nan 0.000 0.544 176 D N 1.375 121.764 120.400 -0.019 0.000 2.389 176 D HA 0.448 5.088 4.640 0.000 0.000 0.256 176 D C 0.470 176.679 176.300 -0.152 0.000 1.239 176 D CA -0.160 53.814 54.000 -0.042 0.000 0.925 176 D CB 0.568 41.371 40.800 0.006 0.000 1.145 176 D HN 0.672 nan 8.370 nan 0.000 0.542 177 G N 1.007 109.607 108.800 -0.334 0.000 2.634 177 G HA2 0.394 4.354 3.960 0.000 0.000 0.255 177 G HA3 0.394 4.354 3.960 0.000 0.000 0.255 177 G C 0.914 175.491 174.900 -0.539 0.000 1.205 177 G CA -0.507 44.272 45.100 -0.535 0.000 0.884 177 G HN 0.444 nan 8.290 nan 0.000 0.549 178 G N -0.586 107.984 108.800 -0.383 0.000 3.263 178 G HA2 0.210 4.170 3.960 0.000 0.000 0.246 178 G HA3 0.210 4.170 3.960 0.000 0.000 0.246 178 G C 0.744 175.642 174.900 -0.003 0.000 0.982 178 G CA -0.386 44.610 45.100 -0.173 0.000 1.897 178 G HN 0.514 nan 8.290 nan 0.000 0.624 179 F N -0.050 119.943 119.950 0.073 0.000 2.234 179 F HA -0.009 4.518 4.527 0.000 0.000 0.299 179 F C 1.090 176.956 175.800 0.111 0.000 1.087 179 F CA 0.137 58.191 58.000 0.091 0.000 1.340 179 F CB 0.370 39.409 39.000 0.065 0.000 1.031 179 F HN 0.016 nan 8.300 nan 0.000 0.500 180 V N -0.305 119.766 119.914 0.260 0.000 2.398 180 V HA 0.238 4.358 4.120 0.000 0.000 0.286 180 V C -0.351 175.844 176.094 0.168 0.000 1.026 180 V CA -0.974 61.440 62.300 0.190 0.000 0.868 180 V CB 1.118 33.013 31.823 0.119 0.000 0.982 180 V HN -0.022 nan 8.190 nan 0.000 0.443 181 H N 1.896 120.998 119.070 0.052 0.000 2.423 181 H HA 0.317 4.873 4.556 0.000 0.000 0.309 181 H C 1.585 176.925 175.328 0.021 0.000 1.584 181 H CA 0.533 56.600 56.048 0.031 0.000 1.504 181 H CB 0.849 30.627 29.762 0.027 0.000 1.740 181 H HN 0.653 nan 8.280 nan 0.000 0.744 182 S N -0.092 115.674 115.700 0.110 0.000 2.356 182 S HA -0.186 4.284 4.470 0.000 0.000 0.223 182 S C 1.299 175.937 174.600 0.063 0.000 1.032 182 S CA 1.474 59.706 58.200 0.053 0.000 1.005 182 S CB -0.296 62.930 63.200 0.044 0.000 0.867 182 S HN 0.829 nan 8.310 nan 0.000 0.449 183 D N 1.251 121.701 120.400 0.084 0.000 2.371 183 D HA 0.129 4.769 4.640 0.000 0.000 0.234 183 D C 1.207 177.533 176.300 0.042 0.000 1.049 183 D CA 0.700 54.730 54.000 0.051 0.000 0.907 183 D CB -1.014 39.809 40.800 0.039 0.000 0.891 183 D HN 0.485 nan 8.370 nan 0.000 0.531 184 G N -0.607 108.229 108.800 0.061 0.000 2.160 184 G HA2 -0.133 3.827 3.960 0.000 0.000 0.251 184 G HA3 -0.133 3.827 3.960 0.000 0.000 0.251 184 G C 0.344 175.266 174.900 0.036 0.000 1.008 184 G CA 0.247 45.374 45.100 0.046 0.000 0.724 184 G HN 0.881 nan 8.290 nan 0.000 0.514 185 A N -0.333 122.518 122.820 0.053 0.000 2.312 185 A HA 0.814 5.134 4.320 0.000 0.000 0.326 185 A C 0.252 177.883 177.584 0.078 0.000 1.172 185 A CA -0.629 51.424 52.037 0.027 0.000 0.821 185 A CB 0.852 19.856 19.000 0.005 0.000 1.166 185 A HN 0.649 nan 8.150 nan 0.000 0.493 186 I N 1.844 122.461 120.570 0.079 0.000 2.315 186 I HA 0.159 4.329 4.170 0.000 0.000 0.291 186 I C 0.732 176.979 176.117 0.216 0.000 1.006 186 I CA -0.142 61.255 61.300 0.162 0.000 1.265 186 I CB 1.648 39.744 38.000 0.160 0.000 1.387 186 I HN 0.593 nan 8.210 nan 0.000 0.475 187 S N 4.744 120.536 115.700 0.154 0.000 2.531 187 S HA 0.023 4.493 4.470 0.000 0.000 0.279 187 S C 1.238 175.912 174.600 0.124 0.000 1.305 187 S CA -0.884 57.368 58.200 0.087 0.000 1.058 187 S CB 0.395 63.573 63.200 -0.036 0.000 0.899 187 S HN 0.869 nan 8.310 nan 0.000 0.493 188 C N 4.675 124.030 119.300 0.092 0.000 2.485 188 C HA 0.111 4.571 4.460 0.000 0.000 0.283 188 C C 1.579 176.706 174.990 0.229 0.000 1.478 188 C CA -0.068 58.943 59.018 -0.011 0.000 1.741 188 C CB -2.039 25.607 27.740 -0.157 0.000 1.675 188 C HN 0.901 nan 8.230 nan 0.000 0.573 189 H N 0.300 119.397 119.070 0.044 0.000 2.551 189 H HA 0.144 4.700 4.556 0.000 0.000 0.266 189 H C 1.232 176.618 175.328 0.096 0.000 0.977 189 H CA 1.141 57.231 56.048 0.070 0.000 1.163 189 H CB -0.154 29.648 29.762 0.067 0.000 1.381 189 H HN 0.562 nan 8.280 nan 0.000 0.581 190 D N -0.924 119.604 120.400 0.214 0.000 2.482 190 D HA 0.156 4.796 4.640 0.000 0.000 0.251 190 D C 0.106 176.386 176.300 -0.033 0.000 1.073 190 D CA 0.399 54.507 54.000 0.179 0.000 0.892 190 D CB 0.978 41.971 40.800 0.322 0.000 1.202 190 D HN 0.155 nan 8.370 nan 0.000 0.496 191 M N 1.069 120.625 119.600 -0.073 0.000 2.060 191 M HA 0.196 4.676 4.480 0.000 0.000 0.275 191 M C -0.235 175.894 176.300 -0.285 0.000 0.919 191 M CA -0.588 54.566 55.300 -0.243 0.000 0.970 191 M CB 1.979 34.417 32.600 -0.270 0.000 1.670 191 M HN -0.133 nan 8.290 nan 0.000 0.440 192 F N 0.604 120.482 119.950 -0.120 0.000 2.451 192 F HA -0.029 4.498 4.527 0.000 0.000 0.299 192 F C 1.096 176.721 175.800 -0.292 0.000 1.101 192 F CA 0.934 58.843 58.000 -0.152 0.000 1.436 192 F CB -0.312 38.669 39.000 -0.032 0.000 1.074 192 F HN 0.524 nan 8.300 nan 0.000 0.553 193 D N -1.594 118.491 120.400 -0.526 0.000 2.582 193 D HA 0.030 4.670 4.640 0.000 0.000 0.246 193 D C 0.289 176.402 176.300 -0.312 0.000 1.334 193 D CA -0.784 52.994 54.000 -0.370 0.000 0.805 193 D CB -1.352 39.380 40.800 -0.113 0.000 1.087 193 D HN 0.359 nan 8.370 nan 0.000 0.499 194 F N -0.331 119.499 119.950 -0.200 0.000 3.043 194 F HA -0.280 4.247 4.527 0.000 0.000 0.290 194 F C 0.641 176.283 175.800 -0.265 0.000 0.844 194 F CA 0.422 58.309 58.000 -0.187 0.000 1.184 194 F CB -1.331 37.604 39.000 -0.109 0.000 1.246 194 F HN 0.294 nan 8.300 nan 0.000 0.536 195 L N -1.461 119.588 121.223 -0.289 0.000 1.906 195 L HA 0.370 4.710 4.340 0.000 0.000 0.169 195 L C 0.460 177.012 176.870 -0.531 0.000 1.261 195 L CA 0.775 55.363 54.840 -0.420 0.000 1.110 195 L CB 0.052 41.781 42.059 -0.550 0.000 2.318 195 L HN 0.085 nan 8.230 nan 0.000 0.489 196 H N 1.098 119.884 119.070 -0.473 0.000 2.525 196 H HA 0.604 5.160 4.556 0.000 0.000 0.339 196 H C -0.542 174.457 175.328 -0.548 0.000 1.109 196 H CA -0.557 55.209 56.048 -0.470 0.000 1.352 196 H CB 0.959 30.434 29.762 -0.478 0.000 1.461 196 H HN 0.132 nan 8.280 nan 0.000 0.533 197 L N 1.861 122.951 121.223 -0.221 0.000 2.439 197 L HA 0.222 4.562 4.340 0.000 0.000 0.261 197 L C 1.033 177.954 176.870 0.085 0.000 1.153 197 L CA -0.582 54.063 54.840 -0.324 0.000 0.808 197 L CB 0.964 42.493 42.059 -0.882 0.000 1.126 197 L HN 0.754 nan 8.230 nan 0.000 0.460 198 T N -1.672 112.933 114.554 0.084 0.000 2.810 198 T HA 0.259 4.609 4.350 0.000 0.000 0.277 198 T C 1.287 175.889 174.700 -0.164 0.000 0.973 198 T CA -0.181 62.016 62.100 0.161 0.000 0.949 198 T CB 1.229 70.201 68.868 0.174 0.000 1.075 198 T HN 0.668 nan 8.240 nan 0.000 0.537 199 G N 0.260 108.912 108.800 -0.247 0.000 2.491 199 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 199 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 199 G C 1.636 176.521 174.900 -0.026 0.000 1.180 199 G CA 0.862 45.806 45.100 -0.261 0.000 0.774 199 G HN 1.070 nan 8.290 nan 0.000 0.562 200 G N 0.885 109.713 108.800 0.048 0.000 2.476 200 G HA2 -0.034 3.926 3.960 0.000 0.000 0.218 200 G HA3 -0.034 3.926 3.960 0.000 0.000 0.218 200 G C 1.814 176.800 174.900 0.143 0.000 1.164 200 G CA 1.556 46.714 45.100 0.097 0.000 0.768 200 G HN 0.688 nan 8.290 nan 0.000 0.560 201 G N -0.035 108.856 108.800 0.152 0.000 2.480 201 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 201 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 201 G C 1.630 176.667 174.900 0.227 0.000 1.200 201 G CA 1.045 46.291 45.100 0.244 0.000 0.782 201 G HN 0.480 nan 8.290 nan 0.000 0.554 202 Y N 1.337 121.719 120.300 0.136 0.000 2.241 202 Y HA -0.099 4.451 4.550 0.000 0.000 0.286 202 Y C 3.194 179.196 175.900 0.169 0.000 1.166 202 Y CA 0.829 59.034 58.100 0.176 0.000 1.203 202 Y CB -0.095 38.414 38.460 0.081 0.000 0.977 202 Y HN 0.288 nan 8.280 nan 0.000 0.529 203 A N 0.046 123.015 122.820 0.249 0.000 1.978 203 A HA -0.228 4.092 4.320 0.000 0.000 0.220 203 A C 2.140 179.802 177.584 0.129 0.000 1.170 203 A CA 1.742 53.872 52.037 0.154 0.000 0.636 203 A CB -0.461 18.598 19.000 0.099 0.000 0.810 203 A HN 0.395 nan 8.150 nan 0.000 0.448 204 K N -1.031 119.446 120.400 0.129 0.000 2.148 204 K HA -0.050 4.270 4.320 0.000 0.000 0.204 204 K C 1.481 178.129 176.600 0.079 0.000 1.050 204 K CA 0.971 57.285 56.287 0.044 0.000 0.942 204 K CB -0.145 32.303 32.500 -0.088 0.000 0.724 204 K HN 0.380 nan 8.250 nan 0.000 0.446 205 I N 0.269 120.957 120.570 0.196 0.000 2.480 205 I HA -0.176 3.994 4.170 0.000 0.000 0.251 205 I C 2.126 178.373 176.117 0.216 0.000 1.124 205 I CA 0.732 62.155 61.300 0.204 0.000 1.444 205 I CB -0.766 37.416 38.000 0.302 0.000 1.098 205 I HN 0.131 nan 8.210 nan 0.000 0.428 206 C N 0.171 119.642 119.300 0.286 0.000 2.486 206 C HA -0.035 4.425 4.460 0.000 0.000 0.279 206 C C 2.711 177.848 174.990 0.246 0.000 1.302 206 C CA -0.022 59.207 59.018 0.351 0.000 1.720 206 C CB -0.524 27.432 27.740 0.360 0.000 2.030 206 C HN 0.433 nan 8.230 nan 0.000 0.490 207 K N 1.075 121.559 120.400 0.140 0.000 2.030 207 K HA -0.224 4.096 4.320 0.000 0.000 0.222 207 K C -0.475 176.210 176.600 0.141 0.000 1.056 207 K CA 2.489 58.839 56.287 0.106 0.000 0.957 207 K CB -1.404 31.132 32.500 0.061 0.000 0.727 207 K HN 0.362 nan 8.250 nan 0.000 0.452 208 P HA -0.157 nan 4.420 nan 0.000 0.217 208 P C 1.684 179.037 177.300 0.089 0.000 1.151 208 P CA 0.991 64.133 63.100 0.071 0.000 0.828 208 P CB -0.088 31.632 31.700 0.032 0.000 0.788 209 L N 0.138 121.442 121.223 0.135 0.000 1.989 209 L HA -0.188 4.152 4.340 0.000 0.000 0.211 209 L C 2.824 179.833 176.870 0.232 0.000 1.071 209 L CA 1.957 56.884 54.840 0.145 0.000 0.749 209 L CB -1.819 40.360 42.059 0.201 0.000 0.890 209 L HN 0.054 nan 8.230 nan 0.000 0.431 210 H N -0.442 118.801 119.070 0.288 0.000 2.290 210 H HA -0.243 4.313 4.556 0.000 0.000 0.298 210 H C 2.123 177.525 175.328 0.123 0.000 1.087 210 H CA 2.128 58.352 56.048 0.295 0.000 1.291 210 H CB -0.034 29.788 29.762 0.099 0.000 1.369 210 H HN 0.582 nan 8.280 nan 0.000 0.492 211 E N -0.033 120.167 120.200 0.000 0.000 2.114 211 E HA -0.207 4.143 4.350 0.000 0.000 0.199 211 E C 2.441 178.983 176.600 -0.098 0.000 1.008 211 E CA 1.398 57.743 56.400 -0.092 0.000 0.810 211 E CB -0.047 29.662 29.700 0.016 0.000 0.739 211 E HN 0.372 nan 8.360 nan 0.000 0.456 212 L N 0.739 121.936 121.223 -0.044 0.000 2.023 212 L HA -0.111 4.229 4.340 0.000 0.000 0.205 212 L C 2.149 178.976 176.870 -0.070 0.000 1.073 212 L CA 1.466 56.275 54.840 -0.052 0.000 0.745 212 L CB -0.422 41.611 42.059 -0.043 0.000 0.900 212 L HN 0.196 nan 8.230 nan 0.000 0.435 213 I N -0.925 119.609 120.570 -0.061 0.000 2.113 213 I HA -0.408 3.762 4.170 0.000 0.000 0.242 213 I C 2.569 178.637 176.117 -0.082 0.000 1.064 213 I CA 1.797 63.058 61.300 -0.064 0.000 1.320 213 I CB -0.544 37.446 38.000 -0.017 0.000 1.028 213 I HN 0.320 nan 8.210 nan 0.000 0.406 214 M N -0.119 119.392 119.600 -0.148 0.000 2.116 214 M HA -0.338 4.143 4.480 0.000 0.000 0.255 214 M C 2.372 178.614 176.300 -0.098 0.000 1.075 214 M CA 2.009 57.213 55.300 -0.161 0.000 1.087 214 M CB -1.052 31.365 32.600 -0.305 0.000 1.340 214 M HN 0.400 nan 8.290 nan 0.000 0.402 215 Q N 0.154 119.900 119.800 -0.091 0.000 1.975 215 Q HA -0.209 4.131 4.340 0.000 0.000 0.205 215 Q C 2.032 178.001 176.000 -0.051 0.000 0.990 215 Q CA 1.450 57.216 55.803 -0.062 0.000 0.845 215 Q CB -0.067 28.637 28.738 -0.056 0.000 0.913 215 Q HN 0.290 nan 8.270 nan 0.000 0.420 216 L N 0.494 121.684 121.223 -0.054 0.000 2.129 216 L HA -0.208 4.132 4.340 0.000 0.000 0.212 216 L C 2.131 178.977 176.870 -0.041 0.000 1.087 216 L CA 1.543 56.354 54.840 -0.047 0.000 0.757 216 L CB -0.924 41.102 42.059 -0.056 0.000 0.896 216 L HN 0.348 nan 8.230 nan 0.000 0.434 217 L N -0.676 120.522 121.223 -0.041 0.000 2.044 217 L HA -0.148 4.192 4.340 0.000 0.000 0.205 217 L C 2.712 179.566 176.870 -0.026 0.000 1.075 217 L CA 1.402 56.224 54.840 -0.029 0.000 0.747 217 L CB -1.087 40.959 42.059 -0.022 0.000 0.903 217 L HN 0.353 nan 8.230 nan 0.000 0.435 218 E N 0.711 120.893 120.200 -0.031 0.000 2.463 218 E HA -0.167 4.183 4.350 0.000 0.000 0.201 218 E C 1.978 178.564 176.600 -0.023 0.000 1.045 218 E CA 1.301 57.685 56.400 -0.026 0.000 0.872 218 E CB -0.990 28.692 29.700 -0.029 0.000 0.797 218 E HN 0.682 nan 8.360 nan 0.000 0.538 219 E N 0.233 120.418 120.200 -0.025 0.000 2.028 219 E HA 0.053 4.403 4.350 0.000 0.000 0.191 219 E C 1.444 178.032 176.600 -0.019 0.000 0.988 219 E CA 1.343 57.730 56.400 -0.023 0.000 0.799 219 E CB -0.295 29.390 29.700 -0.025 0.000 0.755 219 E HN 0.634 nan 8.360 nan 0.000 0.447 220 T N -0.524 114.018 114.554 -0.020 0.000 3.071 220 T HA 0.520 4.870 4.350 0.000 0.000 0.311 220 T C -2.586 172.103 174.700 -0.018 0.000 1.042 220 T CA -0.562 61.528 62.100 -0.017 0.000 1.028 220 T CB 2.231 71.089 68.868 -0.016 0.000 1.068 220 T HN 0.191 nan 8.240 nan 0.000 0.451 221 P HA 0.336 nan 4.420 nan 0.000 0.291 221 P C -0.138 177.151 177.300 -0.019 0.000 1.341 221 P CA -0.091 62.998 63.100 -0.018 0.000 0.999 221 P CB 0.833 32.523 31.700 -0.017 0.000 1.501 222 E N 1.275 121.465 120.200 -0.017 0.000 1.998 222 E HA 0.375 4.725 4.350 0.000 0.000 0.257 222 E C 0.107 176.697 176.600 -0.016 0.000 1.038 222 E CA -0.006 56.385 56.400 -0.016 0.000 0.869 222 E CB 0.446 30.138 29.700 -0.013 0.000 1.135 222 E HN 0.304 nan 8.360 nan 0.000 0.430 223 E N 0.000 120.189 120.200 -0.018 0.000 2.725 223 E HA 0.000 4.350 4.350 0.000 0.000 0.291 223 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 223 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440