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 1vh9_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLIWKRHLTL DELNATSDNT MVAHLGIVYT RLGDDVLEAE MPVDTRTHQP DATA SEQUENCE FGLLHGGASA ALAETLGSMA GFMMTRDGQC VVGTELNATH HRPVSEGKVR DATA SEQUENCE GVCQPLHLGR QNQSWEIVVF DEQGRRCCTC RLGTAVLG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.554 174.600 -0.077 0.000 1.055 0 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 0 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 1 L N 6.131 127.321 121.223 -0.056 0.000 2.418 1 L HA 0.480 4.821 4.340 0.001 0.000 0.274 1 L C 1.111 177.895 176.870 -0.143 0.000 1.135 1 L CA 0.507 55.305 54.840 -0.070 0.000 0.870 1 L CB 0.290 42.366 42.059 0.028 0.000 1.154 1 L HN 0.760 nan 8.230 nan 0.000 0.462 2 I N 0.861 121.218 120.570 -0.356 0.000 3.339 2 I HA 0.190 4.360 4.170 0.001 0.000 0.285 2 I C 0.244 176.218 176.117 -0.238 0.000 1.201 2 I CA -0.527 60.550 61.300 -0.371 0.000 1.434 2 I CB -0.343 37.319 38.000 -0.563 0.000 1.152 2 I HN 0.456 nan 8.210 nan 0.000 0.443 3 W N 3.135 124.471 121.300 0.060 0.000 2.231 3 W HA 0.134 4.795 4.660 0.001 0.000 0.341 3 W C 1.228 177.704 176.519 -0.071 0.000 1.298 3 W CA -0.459 56.885 57.345 -0.003 0.000 1.266 3 W CB 0.424 29.879 29.460 -0.008 0.000 1.172 3 W HN -0.062 nan 8.180 nan 0.000 0.568 4 K N 1.043 121.483 120.400 0.067 0.000 2.367 4 K HA 0.166 4.487 4.320 0.001 0.000 0.195 4 K C 0.476 176.817 176.600 -0.431 0.000 1.060 4 K CA 0.123 56.337 56.287 -0.122 0.000 1.022 4 K CB 0.432 32.901 32.500 -0.052 0.000 0.894 4 K HN 0.313 nan 8.250 nan 0.000 0.540 5 R N 1.015 121.243 120.500 -0.454 0.000 2.514 5 R HA 0.258 4.599 4.340 0.001 0.000 0.301 5 R C -0.960 174.978 176.300 -0.603 0.000 0.962 5 R CA -0.605 55.178 56.100 -0.528 0.000 0.882 5 R CB 1.139 31.162 30.300 -0.462 0.000 1.143 5 R HN 0.096 nan 8.270 nan 0.000 0.452 6 H N 4.643 123.680 119.070 -0.056 0.000 2.595 6 H HA 0.365 4.922 4.556 0.001 0.000 0.313 6 H C -0.511 174.773 175.328 -0.073 0.000 1.023 6 H CA -0.394 55.627 56.048 -0.045 0.000 1.218 6 H CB 0.913 30.673 29.762 -0.003 0.000 1.403 6 H HN 0.287 nan 8.280 nan 0.000 0.477 7 L N 1.863 123.061 121.223 -0.043 0.000 2.371 7 L HA 0.377 4.718 4.340 0.001 0.000 0.262 7 L C 0.700 177.522 176.870 -0.079 0.000 1.006 7 L CA -1.030 53.770 54.840 -0.066 0.000 0.818 7 L CB 2.435 44.426 42.059 -0.113 0.000 1.354 7 L HN 0.514 nan 8.230 nan 0.000 0.415 8 T N -1.988 112.533 114.554 -0.055 0.000 2.874 8 T HA 0.402 4.752 4.350 0.001 0.000 0.281 8 T C 1.161 175.818 174.700 -0.072 0.000 0.994 8 T CA -0.721 61.350 62.100 -0.048 0.000 1.015 8 T CB 1.017 69.872 68.868 -0.021 0.000 1.028 8 T HN 0.495 nan 8.240 nan 0.000 0.523 9 L N 0.204 121.397 121.223 -0.050 0.000 2.131 9 L HA -0.061 4.280 4.340 0.001 0.000 0.210 9 L C 2.567 179.431 176.870 -0.010 0.000 1.092 9 L CA 1.709 56.527 54.840 -0.037 0.000 0.759 9 L CB -0.592 41.471 42.059 0.007 0.000 0.903 9 L HN 0.843 nan 8.230 nan 0.000 0.435 10 D N 0.052 120.448 120.400 -0.006 0.000 2.097 10 D HA -0.210 4.431 4.640 0.001 0.000 0.195 10 D C 2.048 178.346 176.300 -0.004 0.000 0.989 10 D CA 1.344 55.346 54.000 0.004 0.000 0.827 10 D CB 0.161 40.962 40.800 0.002 0.000 0.966 10 D HN 0.297 nan 8.370 nan 0.000 0.456 11 E N -0.356 119.829 120.200 -0.024 0.000 2.106 11 E HA -0.111 4.239 4.350 0.001 0.000 0.192 11 E C 2.368 178.936 176.600 -0.054 0.000 0.984 11 E CA 0.405 56.786 56.400 -0.031 0.000 0.806 11 E CB -0.025 29.655 29.700 -0.034 0.000 0.750 11 E HN 0.369 nan 8.360 nan 0.000 0.458 12 L N 1.299 122.455 121.223 -0.111 0.000 1.994 12 L HA -0.207 4.134 4.340 0.001 0.000 0.208 12 L C 2.174 179.030 176.870 -0.023 0.000 1.071 12 L CA 0.925 55.623 54.840 -0.236 0.000 0.745 12 L CB -0.451 41.301 42.059 -0.512 0.000 0.892 12 L HN 0.163 nan 8.230 nan 0.000 0.431 13 N N 0.078 118.854 118.700 0.127 0.000 2.309 13 N HA -0.128 4.613 4.740 0.001 0.000 0.182 13 N C 1.797 177.366 175.510 0.099 0.000 1.018 13 N CA 1.346 54.521 53.050 0.209 0.000 0.876 13 N CB -0.111 38.462 38.487 0.143 0.000 0.972 13 N HN 0.313 nan 8.380 nan 0.000 0.434 14 A N 0.702 123.549 122.820 0.046 0.000 2.019 14 A HA -0.124 4.196 4.320 0.001 0.000 0.219 14 A C 2.312 179.904 177.584 0.012 0.000 1.164 14 A CA 1.954 54.004 52.037 0.020 0.000 0.644 14 A CB -0.912 18.091 19.000 0.005 0.000 0.805 14 A HN 0.487 nan 8.150 nan 0.000 0.449 15 T N -3.186 111.374 114.554 0.011 0.000 3.007 15 T HA -0.043 4.308 4.350 0.001 0.000 0.270 15 T C 1.727 176.430 174.700 0.004 0.000 1.107 15 T CA 1.557 63.648 62.100 -0.015 0.000 1.118 15 T CB -0.410 68.421 68.868 -0.061 0.000 0.889 15 T HN 0.260 nan 8.240 nan 0.000 0.506 16 S N 1.370 117.098 115.700 0.047 0.000 2.481 16 S HA 0.047 4.517 4.470 0.001 0.000 0.231 16 S C 0.273 174.875 174.600 0.004 0.000 0.996 16 S CA 0.083 58.301 58.200 0.031 0.000 0.942 16 S CB -0.478 62.743 63.200 0.034 0.000 0.768 16 S HN 0.605 nan 8.310 nan 0.000 0.520 17 D N 3.345 123.746 120.400 0.001 0.000 2.586 17 D HA 0.029 4.670 4.640 0.001 0.000 0.234 17 D C 0.456 176.746 176.300 -0.016 0.000 1.132 17 D CA 0.584 54.581 54.000 -0.006 0.000 0.860 17 D CB -0.093 40.702 40.800 -0.007 0.000 1.159 17 D HN 0.058 nan 8.370 nan 0.000 0.490 18 N N 0.536 119.226 118.700 -0.018 0.000 2.754 18 N HA -0.176 4.565 4.740 0.001 0.000 0.248 18 N C -0.264 175.220 175.510 -0.043 0.000 1.093 18 N CA 1.310 54.340 53.050 -0.033 0.000 0.699 18 N CB -1.434 37.032 38.487 -0.035 0.000 1.016 18 N HN 0.654 nan 8.380 nan 0.000 0.552 19 T N -4.487 110.049 114.554 -0.031 0.000 2.831 19 T HA 0.529 4.880 4.350 0.001 0.000 0.287 19 T C 1.177 175.870 174.700 -0.012 0.000 1.070 19 T CA -0.655 61.425 62.100 -0.034 0.000 1.010 19 T CB 1.879 70.730 68.868 -0.029 0.000 1.264 19 T HN -0.008 nan 8.240 nan 0.000 0.532 20 M N 0.793 120.388 119.600 -0.009 0.000 2.213 20 M HA -0.055 4.426 4.480 0.001 0.000 0.263 20 M C 1.680 178.000 176.300 0.033 0.000 1.062 20 M CA 1.568 56.890 55.300 0.036 0.000 1.105 20 M CB -0.496 32.110 32.600 0.011 0.000 1.385 20 M HN 0.616 nan 8.290 nan 0.000 0.417 21 V N 0.872 120.782 119.914 -0.008 0.000 2.255 21 V HA -0.282 3.839 4.120 0.001 0.000 0.247 21 V C 2.666 178.733 176.094 -0.044 0.000 1.051 21 V CA 2.126 64.397 62.300 -0.048 0.000 1.018 21 V CB -1.593 30.194 31.823 -0.060 0.000 0.641 21 V HN 0.650 nan 8.190 nan 0.000 0.445 22 A N -0.881 121.933 122.820 -0.010 0.000 1.929 22 A HA -0.246 4.075 4.320 0.001 0.000 0.216 22 A C 2.112 179.717 177.584 0.035 0.000 1.176 22 A CA 1.875 53.912 52.037 -0.001 0.000 0.628 22 A CB -0.836 18.171 19.000 0.011 0.000 0.816 22 A HN 0.686 nan 8.150 nan 0.000 0.444 23 H N -0.027 119.011 119.070 -0.053 0.000 2.422 23 H HA 0.019 4.576 4.556 0.001 0.000 0.298 23 H C 1.318 176.611 175.328 -0.058 0.000 1.098 23 H CA 1.684 57.701 56.048 -0.051 0.000 1.315 23 H CB -0.154 29.580 29.762 -0.047 0.000 1.382 23 H HN 0.382 nan 8.280 nan 0.000 0.523 24 L N -1.230 119.949 121.223 -0.073 0.000 2.607 24 L HA 0.223 4.564 4.340 0.001 0.000 0.228 24 L C 1.378 178.178 176.870 -0.117 0.000 1.123 24 L CA 0.381 55.140 54.840 -0.135 0.000 0.890 24 L CB 0.176 42.178 42.059 -0.095 0.000 1.103 24 L HN 0.507 nan 8.230 nan 0.000 0.468 25 G N 1.395 110.137 108.800 -0.096 0.000 2.198 25 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 25 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 25 G C 0.220 175.061 174.900 -0.099 0.000 1.025 25 G CA -0.072 44.976 45.100 -0.087 0.000 0.769 25 G HN 0.329 nan 8.290 nan 0.000 0.507 26 I N 0.028 120.523 120.570 -0.124 0.000 2.529 26 I HA 0.377 4.548 4.170 0.001 0.000 0.284 26 I C 0.497 176.473 176.117 -0.236 0.000 1.082 26 I CA -0.379 60.814 61.300 -0.179 0.000 1.406 26 I CB 1.362 39.231 38.000 -0.218 0.000 1.405 26 I HN -0.091 nan 8.210 nan 0.000 0.548 27 V N 6.808 126.581 119.914 -0.236 0.000 2.577 27 V HA 0.264 4.385 4.120 0.001 0.000 0.303 27 V C -0.750 175.216 176.094 -0.213 0.000 1.042 27 V CA -0.787 61.391 62.300 -0.204 0.000 0.872 27 V CB 1.544 33.320 31.823 -0.079 0.000 0.998 27 V HN 0.381 nan 8.190 nan 0.000 0.423 28 Y N 2.651 122.936 120.300 -0.024 0.000 2.465 28 Y HA 0.277 4.828 4.550 0.001 0.000 0.331 28 Y C 1.666 177.557 175.900 -0.016 0.000 1.102 28 Y CA 0.390 58.474 58.100 -0.027 0.000 1.358 28 Y CB 1.088 39.519 38.460 -0.048 0.000 1.213 28 Y HN 0.794 nan 8.280 nan 0.000 0.525 29 T N 0.049 114.677 114.554 0.123 0.000 3.003 29 T HA 0.276 4.626 4.350 0.001 0.000 0.261 29 T C 0.264 175.007 174.700 0.072 0.000 1.003 29 T CA -0.441 61.704 62.100 0.076 0.000 0.917 29 T CB 0.321 69.217 68.868 0.047 0.000 1.084 29 T HN 0.602 nan 8.240 nan 0.000 0.522 30 R N -0.012 120.540 120.500 0.086 0.000 2.579 30 R HA 0.558 4.899 4.340 0.001 0.000 0.260 30 R C -2.607 173.738 176.300 0.075 0.000 1.103 30 R CA -0.811 55.333 56.100 0.073 0.000 0.942 30 R CB 1.701 32.046 30.300 0.075 0.000 1.251 30 R HN 0.211 nan 8.270 nan 0.000 0.450 31 L N 3.587 124.849 121.223 0.065 0.000 2.415 31 L HA 0.690 5.031 4.340 0.001 0.000 0.268 31 L C -0.669 176.292 176.870 0.151 0.000 0.984 31 L CA 0.004 54.886 54.840 0.071 0.000 0.853 31 L CB 1.750 43.785 42.059 -0.040 0.000 1.215 31 L HN 0.766 nan 8.230 nan 0.000 0.419 32 G N 2.245 111.192 108.800 0.244 0.000 2.642 32 G HA2 0.285 4.246 3.960 0.001 0.000 0.291 32 G HA3 0.285 4.246 3.960 0.001 0.000 0.291 32 G C -0.037 175.073 174.900 0.350 0.000 1.345 32 G CA -0.263 44.977 45.100 0.233 0.000 1.043 32 G HN 0.557 nan 8.290 nan 0.000 0.528 33 D N -0.143 120.373 120.400 0.194 0.000 2.149 33 D HA -0.041 4.600 4.640 0.001 0.000 0.198 33 D C 0.943 177.182 176.300 -0.102 0.000 0.990 33 D CA 1.715 55.774 54.000 0.098 0.000 0.839 33 D CB 0.206 41.020 40.800 0.023 0.000 0.948 33 D HN 0.509 nan 8.370 nan 0.000 0.460 34 D N -1.157 119.224 120.400 -0.032 0.000 2.785 34 D HA 0.162 4.802 4.640 0.001 0.000 0.324 34 D C -0.433 175.914 176.300 0.079 0.000 1.523 34 D CA -0.370 53.526 54.000 -0.175 0.000 0.789 34 D CB -0.132 40.588 40.800 -0.133 0.000 1.171 34 D HN -0.077 nan 8.370 nan 0.000 0.447 35 V N -0.066 120.041 119.914 0.322 0.000 3.120 35 V HA 0.589 4.710 4.120 0.001 0.000 0.303 35 V C -1.613 174.723 176.094 0.405 0.000 1.238 35 V CA -0.955 61.554 62.300 0.348 0.000 1.008 35 V CB 2.485 34.436 31.823 0.213 0.000 1.064 35 V HN 0.185 nan 8.190 nan 0.000 0.434 36 L N 2.296 123.696 121.223 0.295 0.000 2.431 36 L HA 0.803 5.144 4.340 0.001 0.000 0.266 36 L C -0.728 176.234 176.870 0.153 0.000 0.978 36 L CA 0.227 55.169 54.840 0.170 0.000 0.822 36 L CB 2.233 44.326 42.059 0.056 0.000 1.310 36 L HN 0.813 nan 8.230 nan 0.000 0.409 37 E N 2.895 123.180 120.200 0.142 0.000 2.343 37 E HA 0.897 5.248 4.350 0.001 0.000 0.270 37 E C -1.537 175.141 176.600 0.130 0.000 0.895 37 E CA -1.124 55.356 56.400 0.133 0.000 0.767 37 E CB 2.334 32.103 29.700 0.115 0.000 1.248 37 E HN 0.803 nan 8.360 nan 0.000 0.440 38 A N 1.780 124.646 122.820 0.078 0.000 2.594 38 A HA 0.563 4.883 4.320 0.001 0.000 0.295 38 A C -1.347 176.230 177.584 -0.012 0.000 1.071 38 A CA -0.722 51.311 52.037 -0.006 0.000 0.685 38 A CB 1.576 20.498 19.000 -0.130 0.000 1.285 38 A HN 0.557 nan 8.150 nan 0.000 0.405 39 E N 0.426 120.601 120.200 -0.043 0.000 2.244 39 E HA 0.665 5.015 4.350 0.001 0.000 0.266 39 E C -1.033 175.535 176.600 -0.054 0.000 0.914 39 E CA -0.657 55.729 56.400 -0.023 0.000 0.794 39 E CB 2.537 32.233 29.700 -0.006 0.000 1.210 39 E HN 0.665 nan 8.360 nan 0.000 0.414 40 M N 2.974 122.553 119.600 -0.036 0.000 2.378 40 M HA 0.408 4.889 4.480 0.001 0.000 0.289 40 M C -2.810 173.467 176.300 -0.039 0.000 1.136 40 M CA -1.994 53.275 55.300 -0.051 0.000 0.917 40 M CB 2.584 35.154 32.600 -0.051 0.000 1.669 40 M HN 0.219 nan 8.290 nan 0.000 0.461 41 P HA 0.157 nan 4.420 nan 0.000 0.274 41 P C -1.092 176.164 177.300 -0.073 0.000 1.231 41 P CA -0.323 62.742 63.100 -0.060 0.000 0.790 41 P CB 1.062 32.715 31.700 -0.077 0.000 0.951 42 V N 3.434 123.307 119.914 -0.068 0.000 2.239 42 V HA 0.222 4.343 4.120 0.001 0.000 0.267 42 V C 0.226 176.181 176.094 -0.231 0.000 1.056 42 V CA 0.011 62.262 62.300 -0.081 0.000 0.830 42 V CB -0.130 31.709 31.823 0.027 0.000 1.090 42 V HN 0.738 nan 8.190 nan 0.000 0.459 43 D N 1.137 121.278 120.400 -0.431 0.000 2.958 43 D HA 0.214 4.855 4.640 0.001 0.000 0.306 43 D C 1.428 177.289 176.300 -0.732 0.000 1.226 43 D CA 0.322 53.969 54.000 -0.588 0.000 1.032 43 D CB 0.554 41.205 40.800 -0.249 0.000 1.400 43 D HN 0.189 nan 8.370 nan 0.000 0.587 44 T N -2.117 112.221 114.554 -0.361 0.000 2.822 44 T HA -0.184 4.167 4.350 0.001 0.000 0.270 44 T C 1.542 176.165 174.700 -0.128 0.000 1.064 44 T CA 1.246 63.253 62.100 -0.154 0.000 1.131 44 T CB -0.403 68.430 68.868 -0.059 0.000 0.858 44 T HN 0.367 nan 8.240 nan 0.000 0.483 45 R N 1.095 121.491 120.500 -0.173 0.000 2.153 45 R HA 0.056 4.396 4.340 0.001 0.000 0.218 45 R C 2.079 178.296 176.300 -0.139 0.000 1.072 45 R CA 1.516 57.516 56.100 -0.166 0.000 0.990 45 R CB -0.110 30.067 30.300 -0.204 0.000 0.889 45 R HN 0.695 nan 8.270 nan 0.000 0.452 46 T N -3.733 110.739 114.554 -0.138 0.000 3.145 46 T HA 0.197 4.548 4.350 0.001 0.000 0.281 46 T C 0.150 174.899 174.700 0.080 0.000 1.003 46 T CA -0.470 61.593 62.100 -0.061 0.000 0.901 46 T CB -0.052 68.773 68.868 -0.073 0.000 1.112 46 T HN 0.125 nan 8.240 nan 0.000 0.535 47 H N 1.543 120.636 119.070 0.040 0.000 2.508 47 H HA 0.520 5.077 4.556 0.001 0.000 0.358 47 H C 0.092 175.498 175.328 0.130 0.000 1.212 47 H CA -1.096 54.994 56.048 0.069 0.000 1.356 47 H CB 0.924 30.708 29.762 0.036 0.000 1.525 47 H HN 0.319 nan 8.280 nan 0.000 0.578 48 Q N 0.959 120.890 119.800 0.218 0.000 2.240 48 Q HA 0.290 4.631 4.340 0.001 0.000 0.260 48 Q C -2.316 173.724 176.000 0.067 0.000 1.018 48 Q CA -2.106 53.781 55.803 0.139 0.000 0.898 48 Q CB 0.385 29.102 28.738 -0.035 0.000 1.301 48 Q HN 0.264 nan 8.270 nan 0.000 0.469 49 P HA -0.161 nan 4.420 nan 0.000 0.220 49 P C -0.358 176.706 177.300 -0.394 0.000 1.142 49 P CA 1.344 64.301 63.100 -0.239 0.000 0.801 49 P CB 0.032 31.496 31.700 -0.394 0.000 0.764 50 F N -2.743 117.155 119.950 -0.085 0.000 2.727 50 F HA 0.392 4.919 4.527 0.001 0.000 0.302 50 F C 1.809 177.519 175.800 -0.151 0.000 1.097 50 F CA 0.522 58.463 58.000 -0.098 0.000 1.330 50 F CB -0.401 38.545 39.000 -0.090 0.000 1.084 50 F HN -0.047 nan 8.300 nan 0.000 0.578 51 G N 0.511 109.248 108.800 -0.106 0.000 2.157 51 G HA2 -0.239 3.721 3.960 0.001 0.000 0.239 51 G HA3 -0.239 3.721 3.960 0.001 0.000 0.239 51 G C 0.091 174.657 174.900 -0.556 0.000 0.982 51 G CA -0.124 44.743 45.100 -0.388 0.000 0.650 51 G HN 0.251 nan 8.290 nan 0.000 0.527 52 L N -0.168 120.905 121.223 -0.251 0.000 2.365 52 L HA 0.749 5.089 4.340 0.001 0.000 0.267 52 L C 0.830 177.718 176.870 0.029 0.000 1.033 52 L CA -1.430 53.337 54.840 -0.122 0.000 0.802 52 L CB 1.084 43.110 42.059 -0.056 0.000 1.267 52 L HN 0.120 nan 8.230 nan 0.000 0.457 53 L N 1.211 122.502 121.223 0.112 0.000 2.462 53 L HA 0.098 4.438 4.340 0.001 0.000 0.272 53 L C 0.312 177.239 176.870 0.094 0.000 1.166 53 L CA 0.354 55.292 54.840 0.164 0.000 0.880 53 L CB -0.141 41.980 42.059 0.104 0.000 1.142 53 L HN 0.371 nan 8.230 nan 0.000 0.473 54 H N 3.998 123.087 119.070 0.032 0.000 2.964 54 H HA 0.069 4.626 4.556 0.001 0.000 0.328 54 H C 1.129 176.400 175.328 -0.095 0.000 1.030 54 H CA 0.854 56.890 56.048 -0.021 0.000 1.445 54 H CB 1.424 31.194 29.762 0.012 0.000 1.449 54 H HN 0.892 nan 8.280 nan 0.000 0.581 55 G N 3.363 112.128 108.800 -0.058 0.000 2.462 55 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 55 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 55 G C 1.652 176.644 174.900 0.154 0.000 1.121 55 G CA 0.546 45.486 45.100 -0.267 0.000 0.758 55 G HN 0.705 nan 8.290 nan 0.000 0.559 56 G N 0.740 109.824 108.800 0.472 0.000 2.443 56 G HA2 0.122 4.083 3.960 0.001 0.000 0.219 56 G HA3 0.122 4.083 3.960 0.001 0.000 0.219 56 G C 1.897 176.806 174.900 0.014 0.000 1.131 56 G CA 1.325 46.519 45.100 0.156 0.000 0.775 56 G HN 0.591 nan 8.290 nan 0.000 0.547 57 A N 0.736 123.566 122.820 0.016 0.000 1.897 57 A HA 0.119 4.440 4.320 0.001 0.000 0.215 57 A C 2.668 180.267 177.584 0.024 0.000 1.181 57 A CA 1.950 53.980 52.037 -0.013 0.000 0.620 57 A CB -0.456 18.542 19.000 -0.003 0.000 0.821 57 A HN 0.267 nan 8.150 nan 0.000 0.443 58 S N 0.114 115.854 115.700 0.066 0.000 2.382 58 S HA -0.047 4.424 4.470 0.001 0.000 0.228 58 S C 2.260 176.906 174.600 0.077 0.000 1.027 58 S CA 1.165 59.412 58.200 0.078 0.000 0.991 58 S CB -0.394 62.885 63.200 0.131 0.000 0.823 58 S HN 0.771 nan 8.310 nan 0.000 0.469 59 A N 1.418 124.300 122.820 0.103 0.000 1.930 59 A HA 0.194 4.515 4.320 0.001 0.000 0.217 59 A C 2.322 179.930 177.584 0.039 0.000 1.175 59 A CA 1.538 53.621 52.037 0.077 0.000 0.627 59 A CB -0.929 18.130 19.000 0.099 0.000 0.815 59 A HN 0.502 nan 8.150 nan 0.000 0.443 60 A N -0.431 122.402 122.820 0.021 0.000 1.930 60 A HA 0.021 4.342 4.320 0.001 0.000 0.217 60 A C 2.103 179.682 177.584 -0.008 0.000 1.175 60 A CA 1.611 53.648 52.037 -0.001 0.000 0.627 60 A CB -0.571 18.416 19.000 -0.022 0.000 0.815 60 A HN 0.696 nan 8.150 nan 0.000 0.443 61 L N -0.143 121.076 121.223 -0.008 0.000 2.046 61 L HA -0.057 4.284 4.340 0.001 0.000 0.208 61 L C 2.601 179.470 176.870 -0.002 0.000 1.077 61 L CA 2.259 57.088 54.840 -0.019 0.000 0.747 61 L CB -0.801 41.251 42.059 -0.012 0.000 0.896 61 L HN 0.323 nan 8.230 nan 0.000 0.432 62 A N -0.690 122.140 122.820 0.016 0.000 1.877 62 A HA -0.258 4.063 4.320 0.001 0.000 0.216 62 A C 2.314 179.913 177.584 0.025 0.000 1.186 62 A CA 1.712 53.765 52.037 0.028 0.000 0.620 62 A CB -0.770 18.251 19.000 0.035 0.000 0.822 62 A HN 0.598 nan 8.150 nan 0.000 0.443 63 E N -0.787 119.426 120.200 0.022 0.000 2.150 63 E HA -0.123 4.227 4.350 0.001 0.000 0.193 63 E C 1.929 178.532 176.600 0.004 0.000 0.985 63 E CA 1.629 58.041 56.400 0.020 0.000 0.814 63 E CB -0.221 29.492 29.700 0.021 0.000 0.752 63 E HN 0.531 nan 8.360 nan 0.000 0.466 64 T N 0.760 115.313 114.554 -0.001 0.000 2.708 64 T HA -0.131 4.220 4.350 0.001 0.000 0.266 64 T C 1.759 176.474 174.700 0.026 0.000 1.037 64 T CA 1.278 63.380 62.100 0.004 0.000 1.146 64 T CB -0.206 68.647 68.868 -0.027 0.000 0.865 64 T HN 0.138 nan 8.240 nan 0.000 0.435 65 L N 0.474 121.707 121.223 0.016 0.000 2.017 65 L HA -0.013 4.328 4.340 0.001 0.000 0.208 65 L C 3.028 179.815 176.870 -0.138 0.000 1.073 65 L CA 1.465 56.310 54.840 0.008 0.000 0.745 65 L CB -0.948 41.127 42.059 0.028 0.000 0.894 65 L HN 0.365 nan 8.230 nan 0.000 0.432 66 G N -1.238 107.473 108.800 -0.150 0.000 2.422 66 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 66 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 66 G C 1.735 176.406 174.900 -0.382 0.000 1.146 66 G CA 0.931 45.819 45.100 -0.354 0.000 0.769 66 G HN 0.333 nan 8.290 nan 0.000 0.547 67 S N 0.110 115.725 115.700 -0.142 0.000 2.356 67 S HA -0.133 4.338 4.470 0.001 0.000 0.223 67 S C 2.251 176.805 174.600 -0.076 0.000 1.032 67 S CA 1.636 59.797 58.200 -0.065 0.000 1.005 67 S CB -0.250 62.936 63.200 -0.024 0.000 0.867 67 S HN 0.326 nan 8.310 nan 0.000 0.449 68 M N 2.247 121.784 119.600 -0.105 0.000 2.132 68 M HA 0.079 4.560 4.480 0.001 0.000 0.263 68 M C 1.983 178.171 176.300 -0.188 0.000 1.065 68 M CA 1.438 56.673 55.300 -0.109 0.000 1.122 68 M CB -0.973 31.534 32.600 -0.154 0.000 1.365 68 M HN 0.238 nan 8.290 nan 0.000 0.411 69 A N -0.582 122.011 122.820 -0.378 0.000 1.902 69 A HA 0.033 4.354 4.320 0.001 0.000 0.217 69 A C 2.351 179.802 177.584 -0.222 0.000 1.181 69 A CA 1.752 53.495 52.037 -0.490 0.000 0.623 69 A CB -1.771 16.633 19.000 -0.994 0.000 0.818 69 A HN 0.602 nan 8.150 nan 0.000 0.443 70 G N -1.252 107.408 108.800 -0.234 0.000 2.418 70 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 70 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 70 G C 1.438 176.481 174.900 0.238 0.000 1.158 70 G CA 1.159 46.414 45.100 0.257 0.000 0.771 70 G HN 0.483 nan 8.290 nan 0.000 0.545 71 F N 1.367 121.311 119.950 -0.010 0.000 2.102 71 F HA 0.054 4.581 4.527 0.001 0.000 0.298 71 F C 2.586 178.372 175.800 -0.023 0.000 1.105 71 F CA 1.329 59.314 58.000 -0.025 0.000 1.239 71 F CB -0.158 38.790 39.000 -0.086 0.000 0.991 71 F HN 0.050 nan 8.300 nan 0.000 0.474 72 M N -0.741 118.751 119.600 -0.181 0.000 2.700 72 M HA -0.133 4.348 4.480 0.001 0.000 0.249 72 M C 1.234 177.549 176.300 0.025 0.000 1.082 72 M CA 0.680 55.820 55.300 -0.267 0.000 1.077 72 M CB -0.251 32.099 32.600 -0.416 0.000 1.477 72 M HN 0.188 nan 8.290 nan 0.000 0.529 73 M N -0.086 119.592 119.600 0.131 0.000 2.428 73 M HA 0.066 4.547 4.480 0.001 0.000 0.239 73 M C 0.706 177.034 176.300 0.046 0.000 1.121 73 M CA 0.309 55.728 55.300 0.198 0.000 1.019 73 M CB -0.016 32.800 32.600 0.360 0.000 1.485 73 M HN 0.110 nan 8.290 nan 0.000 0.484 74 T N -0.866 113.643 114.554 -0.076 0.000 2.942 74 T HA 0.786 5.137 4.350 0.001 0.000 0.289 74 T C -0.115 174.485 174.700 -0.166 0.000 1.044 74 T CA -1.098 60.948 62.100 -0.090 0.000 1.023 74 T CB 1.993 70.826 68.868 -0.058 0.000 1.123 74 T HN 0.307 nan 8.240 nan 0.000 0.512 75 R N 0.544 120.982 120.500 -0.102 0.000 2.856 75 R HA 0.466 4.807 4.340 0.001 0.000 0.258 75 R C -0.827 175.431 176.300 -0.071 0.000 1.066 75 R CA -0.709 55.330 56.100 -0.101 0.000 1.045 75 R CB 0.115 30.381 30.300 -0.057 0.000 1.178 75 R HN 0.709 nan 8.270 nan 0.000 0.499 76 D N -0.176 120.190 120.400 -0.057 0.000 2.877 76 D HA 0.006 4.647 4.640 0.001 0.000 0.220 76 D C 1.167 177.468 176.300 0.001 0.000 1.089 76 D CA 2.745 56.734 54.000 -0.019 0.000 0.811 76 D CB 0.112 40.906 40.800 -0.009 0.000 1.162 76 D HN 0.745 nan 8.370 nan 0.000 0.513 77 G N 3.420 112.234 108.800 0.023 0.000 2.420 77 G HA2 -0.269 3.692 3.960 0.001 0.000 0.221 77 G HA3 -0.269 3.692 3.960 0.001 0.000 0.221 77 G C 0.400 175.324 174.900 0.040 0.000 1.117 77 G CA 0.325 45.443 45.100 0.030 0.000 0.657 77 G HN 0.634 nan 8.290 nan 0.000 0.512 78 Q N -0.125 119.696 119.800 0.034 0.000 2.317 78 Q HA 0.574 4.915 4.340 0.001 0.000 0.229 78 Q C -0.240 175.815 176.000 0.092 0.000 0.984 78 Q CA 0.301 56.133 55.803 0.048 0.000 0.911 78 Q CB 1.989 30.744 28.738 0.028 0.000 1.217 78 Q HN 0.568 nan 8.270 nan 0.000 0.501 79 C N 0.660 120.022 119.300 0.104 0.000 3.239 79 C HA 0.735 5.196 4.460 0.001 0.000 0.317 79 C C -1.023 174.049 174.990 0.135 0.000 1.310 79 C CA -0.517 58.591 59.018 0.151 0.000 1.371 79 C CB 1.278 29.087 27.740 0.114 0.000 1.714 79 C HN 0.739 nan 8.230 nan 0.000 0.473 80 V N 2.239 122.251 119.914 0.164 0.000 3.103 80 V HA 0.981 5.101 4.120 0.001 0.000 0.318 80 V C -0.820 175.339 176.094 0.109 0.000 1.114 80 V CA -0.530 61.857 62.300 0.145 0.000 1.020 80 V CB 1.519 33.457 31.823 0.191 0.000 1.085 80 V HN 1.196 nan 8.190 nan 0.000 0.446 81 V N 0.983 120.959 119.914 0.104 0.000 2.817 81 V HA 0.792 4.913 4.120 0.001 0.000 0.303 81 V C 0.321 176.467 176.094 0.088 0.000 1.151 81 V CA 0.397 62.743 62.300 0.077 0.000 0.929 81 V CB 1.682 33.540 31.823 0.059 0.000 1.030 81 V HN 1.598 nan 8.190 nan 0.000 0.427 82 G N 3.106 111.951 108.800 0.076 0.000 2.361 82 G HA2 0.438 4.398 3.960 0.001 0.000 0.260 82 G HA3 0.438 4.398 3.960 0.001 0.000 0.260 82 G C 0.769 175.711 174.900 0.069 0.000 1.261 82 G CA 0.506 45.656 45.100 0.084 0.000 0.897 82 G HN 1.262 nan 8.290 nan 0.000 0.499 83 T N -0.632 113.967 114.554 0.075 0.000 3.056 83 T HA 0.254 4.604 4.350 0.001 0.000 0.243 83 T C 0.382 175.112 174.700 0.051 0.000 0.995 83 T CA 0.105 62.240 62.100 0.058 0.000 1.091 83 T CB 0.529 69.431 68.868 0.057 0.000 0.990 83 T HN 0.393 nan 8.240 nan 0.000 0.464 84 E N 1.084 121.319 120.200 0.059 0.000 2.246 84 E HA 0.639 4.990 4.350 0.001 0.000 0.266 84 E C -1.799 174.834 176.600 0.055 0.000 0.880 84 E CA -0.659 55.770 56.400 0.048 0.000 0.762 84 E CB 2.846 32.570 29.700 0.040 0.000 1.180 84 E HN 0.296 nan 8.360 nan 0.000 0.416 85 L N 3.037 124.286 121.223 0.043 0.000 2.408 85 L HA 0.520 4.861 4.340 0.001 0.000 0.268 85 L C -1.572 175.310 176.870 0.021 0.000 0.986 85 L CA -0.329 54.536 54.840 0.041 0.000 0.820 85 L CB 1.643 43.727 42.059 0.042 0.000 1.303 85 L HN 0.550 nan 8.230 nan 0.000 0.411 86 N N 3.633 122.338 118.700 0.009 0.000 2.357 86 N HA 0.929 5.669 4.740 0.001 0.000 0.284 86 N C -1.640 173.836 175.510 -0.055 0.000 1.236 86 N CA -0.295 52.742 53.050 -0.021 0.000 0.774 86 N CB 2.278 40.752 38.487 -0.020 0.000 1.534 86 N HN 0.825 nan 8.380 nan 0.000 0.478 87 A N -0.043 122.704 122.820 -0.122 0.000 2.547 87 A HA 0.756 5.076 4.320 0.001 0.000 0.297 87 A C -1.387 175.962 177.584 -0.392 0.000 1.056 87 A CA -0.681 51.217 52.037 -0.233 0.000 0.688 87 A CB 1.379 20.234 19.000 -0.241 0.000 1.282 87 A HN 0.609 nan 8.150 nan 0.000 0.400 88 T N 2.822 117.101 114.554 -0.458 0.000 2.809 88 T HA 0.470 4.820 4.350 0.001 0.000 0.284 88 T C -0.982 173.284 174.700 -0.724 0.000 0.992 88 T CA -0.269 61.520 62.100 -0.518 0.000 0.957 88 T CB 0.341 68.988 68.868 -0.369 0.000 0.942 88 T HN 0.548 nan 8.240 nan 0.000 0.439 89 H N 3.899 122.799 119.070 -0.284 0.000 2.761 89 H HA 0.215 4.772 4.556 0.001 0.000 0.284 89 H C 0.844 176.058 175.328 -0.190 0.000 1.105 89 H CA -0.277 55.632 56.048 -0.232 0.000 1.352 89 H CB 0.707 30.404 29.762 -0.108 0.000 1.423 89 H HN 0.671 nan 8.280 nan 0.000 0.464 90 H N 1.943 121.050 119.070 0.060 0.000 2.399 90 H HA 0.104 4.661 4.556 0.001 0.000 0.300 90 H C 0.979 176.322 175.328 0.026 0.000 1.048 90 H CA 0.547 56.610 56.048 0.025 0.000 1.370 90 H CB 1.238 30.999 29.762 -0.001 0.000 1.428 90 H HN 0.381 nan 8.280 nan 0.000 0.534 91 R N 0.991 121.588 120.500 0.161 0.000 2.698 91 R HA 0.299 4.640 4.340 0.001 0.000 0.275 91 R C -2.870 173.464 176.300 0.058 0.000 1.001 91 R CA -1.707 54.448 56.100 0.092 0.000 0.896 91 R CB 2.574 32.928 30.300 0.090 0.000 1.218 91 R HN -0.008 nan 8.270 nan 0.000 0.462 92 P HA 0.308 nan 4.420 nan 0.000 0.281 92 P C -1.156 176.160 177.300 0.026 0.000 1.249 92 P CA -0.441 62.665 63.100 0.011 0.000 0.810 92 P CB 1.684 33.378 31.700 -0.011 0.000 1.008 93 V N 0.832 120.763 119.914 0.029 0.000 2.971 93 V HA 0.361 4.482 4.120 0.001 0.000 0.309 93 V C 0.780 176.909 176.094 0.059 0.000 1.130 93 V CA -0.198 62.131 62.300 0.048 0.000 0.964 93 V CB 1.810 33.669 31.823 0.060 0.000 1.029 93 V HN 0.783 nan 8.190 nan 0.000 0.427 94 S N 0.855 116.598 115.700 0.072 0.000 2.679 94 S HA 0.348 4.819 4.470 0.001 0.000 0.258 94 S C 0.061 174.774 174.600 0.188 0.000 1.068 94 S CA 0.125 58.387 58.200 0.104 0.000 1.115 94 S CB 0.324 63.539 63.200 0.026 0.000 1.078 94 S HN 0.942 nan 8.310 nan 0.000 0.603 95 E N -0.367 119.903 120.200 0.117 0.000 2.449 95 E HA 0.660 5.011 4.350 0.001 0.000 0.278 95 E C 0.371 177.004 176.600 0.056 0.000 0.992 95 E CA -0.885 55.571 56.400 0.093 0.000 0.807 95 E CB 0.805 30.549 29.700 0.073 0.000 1.350 95 E HN 0.568 nan 8.360 nan 0.000 0.462 96 G N 0.929 109.749 108.800 0.033 0.000 2.496 96 G HA2 -0.205 3.756 3.960 0.001 0.000 0.243 96 G HA3 -0.205 3.756 3.960 0.001 0.000 0.243 96 G C -0.899 174.008 174.900 0.013 0.000 1.176 96 G CA 0.227 45.340 45.100 0.022 0.000 0.940 96 G HN 0.969 nan 8.290 nan 0.000 0.573 97 K N -1.276 119.137 120.400 0.020 0.000 2.509 97 K HA 0.803 5.124 4.320 0.001 0.000 0.266 97 K C -0.385 176.238 176.600 0.038 0.000 0.987 97 K CA -0.566 55.730 56.287 0.016 0.000 0.868 97 K CB 2.527 35.031 32.500 0.006 0.000 1.421 97 K HN 1.680 nan 8.250 nan 0.000 0.444 98 V N -1.847 118.091 119.914 0.039 0.000 3.019 98 V HA 0.691 4.811 4.120 0.001 0.000 0.317 98 V C -0.754 175.384 176.094 0.073 0.000 1.094 98 V CA -1.078 61.262 62.300 0.067 0.000 1.000 98 V CB 1.692 33.552 31.823 0.061 0.000 1.060 98 V HN 0.932 nan 8.190 nan 0.000 0.443 99 R N 1.121 121.696 120.500 0.125 0.000 2.476 99 R HA 0.683 5.024 4.340 0.001 0.000 0.305 99 R C -0.213 176.203 176.300 0.194 0.000 0.965 99 R CA -0.143 56.041 56.100 0.141 0.000 0.867 99 R CB 1.704 32.093 30.300 0.149 0.000 1.176 99 R HN 1.229 nan 8.270 nan 0.000 0.447 100 G N 2.408 111.289 108.800 0.134 0.000 2.343 100 G HA2 0.478 4.438 3.960 0.001 0.000 0.319 100 G HA3 0.478 4.438 3.960 0.001 0.000 0.319 100 G C -1.078 173.926 174.900 0.172 0.000 1.126 100 G CA -0.406 44.774 45.100 0.134 0.000 0.889 100 G HN 0.378 nan 8.290 nan 0.000 0.457 101 V N 1.779 121.825 119.914 0.221 0.000 2.378 101 V HA 0.354 4.475 4.120 0.001 0.000 0.288 101 V C -0.206 176.008 176.094 0.201 0.000 1.016 101 V CA -0.971 61.466 62.300 0.229 0.000 0.840 101 V CB 1.264 33.275 31.823 0.313 0.000 0.994 101 V HN 0.862 nan 8.190 nan 0.000 0.431 102 C N 6.432 125.846 119.300 0.190 0.000 2.281 102 C HA 0.744 5.205 4.460 0.001 0.000 0.325 102 C C -0.228 174.938 174.990 0.293 0.000 1.282 102 C CA -0.204 58.941 59.018 0.211 0.000 1.640 102 C CB 0.162 27.978 27.740 0.127 0.000 2.288 102 C HN 0.981 nan 8.230 nan 0.000 0.507 103 Q N 6.405 126.414 119.800 0.349 0.000 2.421 103 Q HA 0.535 4.876 4.340 0.001 0.000 0.280 103 Q C -2.609 173.645 176.000 0.425 0.000 1.085 103 Q CA -1.797 54.221 55.803 0.358 0.000 0.807 103 Q CB 2.822 31.685 28.738 0.209 0.000 1.405 103 Q HN 0.581 nan 8.270 nan 0.000 0.419 104 P HA 0.100 nan 4.420 nan 0.000 0.275 104 P C -0.376 176.843 177.300 -0.136 0.000 1.228 104 P CA 0.016 63.007 63.100 -0.181 0.000 0.786 104 P CB 1.313 32.778 31.700 -0.393 0.000 0.927 105 L N 0.623 121.720 121.223 -0.210 0.000 2.624 105 L HA 0.268 4.608 4.340 0.001 0.000 0.222 105 L C 0.721 177.547 176.870 -0.072 0.000 1.046 105 L CA 0.364 55.152 54.840 -0.087 0.000 0.872 105 L CB -0.041 41.997 42.059 -0.034 0.000 1.190 105 L HN 0.508 nan 8.230 nan 0.000 0.487 106 H N 0.163 119.062 119.070 -0.285 0.000 3.042 106 H HA 0.515 5.072 4.556 0.001 0.000 0.345 106 H C -1.579 173.552 175.328 -0.327 0.000 1.052 106 H CA -0.466 55.436 56.048 -0.243 0.000 1.311 106 H CB 1.166 30.826 29.762 -0.170 0.000 1.810 106 H HN -0.114 nan 8.280 nan 0.000 0.505 107 L N 5.398 126.098 121.223 -0.871 0.000 2.324 107 L HA 0.606 4.947 4.340 0.001 0.000 0.274 107 L C 0.441 176.900 176.870 -0.685 0.000 1.012 107 L CA -0.582 53.863 54.840 -0.658 0.000 0.859 107 L CB 1.529 43.337 42.059 -0.419 0.000 1.224 107 L HN 0.799 nan 8.230 nan 0.000 0.429 108 G N 1.351 109.844 108.800 -0.511 0.000 2.432 108 G HA2 0.446 4.406 3.960 0.001 0.000 0.331 108 G HA3 0.446 4.406 3.960 0.001 0.000 0.331 108 G C 0.695 175.546 174.900 -0.082 0.000 1.170 108 G CA -0.678 44.293 45.100 -0.215 0.000 0.943 108 G HN 0.789 nan 8.290 nan 0.000 0.483 109 R N -1.223 119.255 120.500 -0.037 0.000 2.152 109 R HA 0.072 4.412 4.340 0.001 0.000 0.232 109 R C 1.910 178.217 176.300 0.011 0.000 1.117 109 R CA 2.467 58.559 56.100 -0.013 0.000 0.981 109 R CB -0.355 29.942 30.300 -0.006 0.000 0.870 109 R HN 0.533 nan 8.270 nan 0.000 0.451 110 Q N 0.599 120.414 119.800 0.025 0.000 2.431 110 Q HA 0.278 4.618 4.340 0.001 0.000 0.244 110 Q C 0.237 176.269 176.000 0.053 0.000 0.880 110 Q CA 0.837 56.663 55.803 0.039 0.000 0.954 110 Q CB -0.094 28.667 28.738 0.038 0.000 1.105 110 Q HN 0.674 nan 8.270 nan 0.000 0.558 111 N N -0.809 117.930 118.700 0.065 0.000 2.577 111 N HA 0.626 5.367 4.740 0.001 0.000 0.285 111 N C -1.235 174.312 175.510 0.062 0.000 1.309 111 N CA -0.630 52.470 53.050 0.083 0.000 0.798 111 N CB 1.812 40.357 38.487 0.097 0.000 1.463 111 N HN 0.320 nan 8.380 nan 0.000 0.518 112 Q N -0.006 119.828 119.800 0.057 0.000 2.435 112 Q HA 0.494 4.835 4.340 0.001 0.000 0.282 112 Q C -1.737 174.196 176.000 -0.111 0.000 1.020 112 Q CA -0.814 54.931 55.803 -0.097 0.000 0.820 112 Q CB 2.503 31.185 28.738 -0.094 0.000 1.436 112 Q HN 0.379 nan 8.270 nan 0.000 0.395 113 S N 0.716 116.222 115.700 -0.325 0.000 2.614 113 S HA 0.704 5.174 4.470 0.001 0.000 0.288 113 S C -2.078 172.303 174.600 -0.366 0.000 1.137 113 S CA -0.447 57.643 58.200 -0.183 0.000 0.992 113 S CB 0.619 63.791 63.200 -0.046 0.000 1.026 113 S HN 0.496 nan 8.310 nan 0.000 0.486 114 W N 2.384 123.730 121.300 0.077 0.000 2.666 114 W HA 0.532 5.193 4.660 0.001 0.000 0.334 114 W C 0.058 176.617 176.519 0.067 0.000 1.051 114 W CA -0.652 56.740 57.345 0.078 0.000 1.224 114 W CB 1.048 30.565 29.460 0.095 0.000 1.405 114 W HN 0.638 nan 8.180 nan 0.000 0.513 115 E N 2.473 122.864 120.200 0.318 0.000 2.191 115 E HA 0.585 4.936 4.350 0.001 0.000 0.278 115 E C -1.366 175.359 176.600 0.208 0.000 0.972 115 E CA -0.623 55.900 56.400 0.204 0.000 0.804 115 E CB 0.911 30.702 29.700 0.152 0.000 1.110 115 E HN 0.447 nan 8.360 nan 0.000 0.394 116 I N 4.371 125.025 120.570 0.141 0.000 2.500 116 I HA 0.204 4.374 4.170 0.001 0.000 0.286 116 I C -1.012 175.134 176.117 0.048 0.000 1.063 116 I CA -0.631 60.735 61.300 0.111 0.000 1.062 116 I CB 1.965 40.019 38.000 0.091 0.000 1.223 116 I HN 0.260 nan 8.210 nan 0.000 0.435 117 V N 6.508 126.442 119.914 0.032 0.000 2.513 117 V HA 0.568 4.689 4.120 0.001 0.000 0.299 117 V C -0.197 175.760 176.094 -0.228 0.000 1.035 117 V CA -0.845 61.372 62.300 -0.138 0.000 0.889 117 V CB 2.018 33.730 31.823 -0.186 0.000 0.988 117 V HN 0.377 nan 8.190 nan 0.000 0.440 118 V N 5.075 124.795 119.914 -0.323 0.000 2.417 118 V HA 0.552 4.673 4.120 0.001 0.000 0.291 118 V C -0.657 175.230 176.094 -0.344 0.000 1.024 118 V CA -0.402 61.783 62.300 -0.191 0.000 0.861 118 V CB 1.230 33.022 31.823 -0.052 0.000 0.985 118 V HN 0.660 nan 8.190 nan 0.000 0.436 119 F N 2.631 122.619 119.950 0.064 0.000 2.492 119 F HA 0.581 5.108 4.527 0.001 0.000 0.327 119 F C 0.516 176.345 175.800 0.049 0.000 1.079 119 F CA -1.037 56.998 58.000 0.058 0.000 0.967 119 F CB 1.278 40.307 39.000 0.049 0.000 1.169 119 F HN 0.652 nan 8.300 nan 0.000 0.472 120 D N -0.120 120.418 120.400 0.231 0.000 2.447 120 D HA 0.104 4.745 4.640 0.001 0.000 0.265 120 D C 0.601 176.981 176.300 0.133 0.000 1.250 120 D CA -0.394 53.693 54.000 0.144 0.000 1.046 120 D CB 0.320 41.184 40.800 0.106 0.000 1.095 120 D HN 0.649 nan 8.370 nan 0.000 0.555 121 E N -1.022 119.230 120.200 0.087 0.000 2.265 121 E HA -0.189 4.161 4.350 0.001 0.000 0.196 121 E C 1.452 178.083 176.600 0.052 0.000 0.996 121 E CA 0.797 57.234 56.400 0.062 0.000 0.832 121 E CB -0.164 29.563 29.700 0.044 0.000 0.756 121 E HN 0.511 nan 8.360 nan 0.000 0.491 122 Q N -0.380 119.458 119.800 0.063 0.000 2.444 122 Q HA 0.074 4.415 4.340 0.001 0.000 0.206 122 Q C 0.911 176.944 176.000 0.055 0.000 0.948 122 Q CA 0.373 56.206 55.803 0.050 0.000 0.946 122 Q CB 0.666 29.434 28.738 0.050 0.000 1.027 122 Q HN 0.399 nan 8.270 nan 0.000 0.513 123 G N 1.681 110.528 108.800 0.078 0.000 2.143 123 G HA2 -0.305 3.656 3.960 0.001 0.000 0.249 123 G HA3 -0.305 3.656 3.960 0.001 0.000 0.249 123 G C -0.105 174.921 174.900 0.208 0.000 0.981 123 G CA -0.174 44.962 45.100 0.061 0.000 0.665 123 G HN 0.238 nan 8.290 nan 0.000 0.528 124 R N 0.055 120.690 120.500 0.225 0.000 2.349 124 R HA 0.452 4.793 4.340 0.001 0.000 0.299 124 R C 0.791 177.245 176.300 0.256 0.000 1.027 124 R CA -0.799 55.431 56.100 0.218 0.000 0.958 124 R CB 0.956 31.328 30.300 0.120 0.000 1.047 124 R HN 0.284 nan 8.270 nan 0.000 0.468 125 R N 2.490 123.098 120.500 0.179 0.000 2.421 125 R HA -0.027 4.314 4.340 0.001 0.000 0.305 125 R C 0.697 177.013 176.300 0.027 0.000 1.039 125 R CA -0.015 56.052 56.100 -0.054 0.000 1.003 125 R CB 0.261 30.503 30.300 -0.096 0.000 0.959 125 R HN 0.967 nan 8.270 nan 0.000 0.427 126 C N 2.035 121.341 119.300 0.010 0.000 2.820 126 C HA 0.474 4.935 4.460 0.001 0.000 0.323 126 C C 0.055 175.108 174.990 0.105 0.000 1.279 126 C CA -0.679 58.392 59.018 0.090 0.000 1.790 126 C CB -0.783 26.994 27.740 0.062 0.000 2.328 126 C HN 0.664 nan 8.230 nan 0.000 0.579 127 C N 0.975 120.295 119.300 0.035 0.000 2.985 127 C HA 0.661 5.121 4.460 0.001 0.000 0.332 127 C C -0.521 174.412 174.990 -0.095 0.000 1.164 127 C CA -0.057 58.907 59.018 -0.090 0.000 1.347 127 C CB 0.942 28.673 27.740 -0.015 0.000 1.764 127 C HN 0.503 nan 8.230 nan 0.000 0.489 128 T N 1.722 116.178 114.554 -0.164 0.000 2.812 128 T HA 0.662 5.012 4.350 0.001 0.000 0.282 128 T C -0.398 174.254 174.700 -0.080 0.000 0.990 128 T CA -0.212 61.867 62.100 -0.036 0.000 0.960 128 T CB 0.788 69.736 68.868 0.133 0.000 0.948 128 T HN 0.851 nan 8.240 nan 0.000 0.438 129 C N 2.312 121.595 119.300 -0.029 0.000 2.971 129 C HA 0.850 5.311 4.460 0.001 0.000 0.310 129 C C -0.068 174.945 174.990 0.038 0.000 1.285 129 C CA -1.080 57.930 59.018 -0.013 0.000 1.593 129 C CB 1.909 29.648 27.740 -0.001 0.000 2.076 129 C HN 0.943 nan 8.230 nan 0.000 0.472 130 R N 0.855 121.384 120.500 0.048 0.000 2.548 130 R HA 0.733 5.074 4.340 0.001 0.000 0.280 130 R C -2.198 174.163 176.300 0.101 0.000 1.061 130 R CA -0.514 55.638 56.100 0.086 0.000 0.915 130 R CB 1.429 31.765 30.300 0.059 0.000 1.210 130 R HN 0.703 nan 8.270 nan 0.000 0.442 131 L N 3.154 124.476 121.223 0.166 0.000 2.381 131 L HA 0.711 5.052 4.340 0.001 0.000 0.274 131 L C -0.646 176.359 176.870 0.224 0.000 0.988 131 L CA -0.083 54.864 54.840 0.179 0.000 0.824 131 L CB 2.084 44.258 42.059 0.192 0.000 1.263 131 L HN 0.718 nan 8.230 nan 0.000 0.410 132 G N 2.204 111.097 108.800 0.155 0.000 2.367 132 G HA2 0.587 4.547 3.960 0.001 0.000 0.314 132 G HA3 0.587 4.547 3.960 0.001 0.000 0.314 132 G C -0.681 174.323 174.900 0.173 0.000 1.130 132 G CA 0.079 45.264 45.100 0.141 0.000 0.864 132 G HN 0.763 nan 8.290 nan 0.000 0.486 133 T N -1.517 113.156 114.554 0.199 0.000 2.900 133 T HA 0.754 5.104 4.350 0.001 0.000 0.295 133 T C -0.343 174.449 174.700 0.153 0.000 1.044 133 T CA -0.580 61.641 62.100 0.201 0.000 0.995 133 T CB 2.089 71.141 68.868 0.307 0.000 1.072 133 T HN 1.140 nan 8.240 nan 0.000 0.473 134 A N 1.972 124.866 122.820 0.124 0.000 2.317 134 A HA 0.764 5.085 4.320 0.001 0.000 0.327 134 A C 0.217 177.863 177.584 0.103 0.000 1.178 134 A CA -0.841 51.255 52.037 0.098 0.000 0.817 134 A CB 0.876 19.920 19.000 0.073 0.000 1.189 134 A HN 1.695 nan 8.150 nan 0.000 0.489 135 V N 2.293 122.261 119.914 0.091 0.000 2.370 135 V HA 0.570 4.690 4.120 0.001 0.000 0.279 135 V C 0.437 176.570 176.094 0.066 0.000 1.029 135 V CA -0.432 61.921 62.300 0.087 0.000 0.870 135 V CB 0.208 32.079 31.823 0.080 0.000 0.984 135 V HN 0.871 nan 8.190 nan 0.000 0.451 136 L N 4.131 125.393 121.223 0.065 0.000 2.562 136 L HA 0.848 5.189 4.340 0.001 0.000 0.188 136 L C 1.299 178.196 176.870 0.044 0.000 1.342 136 L CA 0.703 55.574 54.840 0.051 0.000 1.104 136 L CB -0.296 41.793 42.059 0.049 0.000 1.257 136 L HN 1.097 nan 8.230 nan 0.000 0.632 137 G N 0.000 108.828 108.800 0.046 0.000 5.446 137 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 137 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 137 G CA 0.000 45.123 45.100 0.038 0.000 0.502 137 G HN 0.000 nan 8.290 nan 0.000 0.925