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 1vqn_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.165 176.300 -0.225 0.000 1.140 1 M CA 0.000 55.150 55.300 -0.251 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 H N 1.772 120.825 119.070 -0.028 0.000 2.533 2 H HA 0.841 5.397 4.556 -0.000 0.000 0.343 2 H C -0.060 175.278 175.328 0.016 0.000 1.160 2 H CA -0.522 55.550 56.048 0.041 0.000 1.218 2 H CB 1.957 31.801 29.762 0.138 0.000 1.566 2 H HN 0.743 nan 8.280 nan 0.000 0.522 3 A N 3.214 126.153 122.820 0.199 0.000 2.260 3 A HA 0.417 4.737 4.320 -0.000 0.000 0.314 3 A C -0.786 176.869 177.584 0.118 0.000 1.257 3 A CA -0.538 51.557 52.037 0.097 0.000 0.871 3 A CB 0.124 19.156 19.000 0.052 0.000 1.166 3 A HN 0.573 nan 8.150 nan 0.000 0.522 4 L N 3.466 124.739 121.223 0.083 0.000 2.296 4 L HA 0.566 4.906 4.340 -0.000 0.000 0.286 4 L C -0.997 175.914 176.870 0.068 0.000 1.023 4 L CA -0.667 54.226 54.840 0.090 0.000 0.812 4 L CB 1.841 43.930 42.059 0.049 0.000 1.223 4 L HN 0.458 nan 8.230 nan 0.000 0.421 5 V N 3.558 123.515 119.914 0.071 0.000 2.483 5 V HA 0.248 4.368 4.120 -0.000 0.000 0.297 5 V C -0.195 175.946 176.094 0.078 0.000 1.027 5 V CA -0.694 61.646 62.300 0.067 0.000 0.855 5 V CB 1.705 33.551 31.823 0.038 0.000 0.995 5 V HN 0.728 nan 8.190 nan 0.000 0.424 6 Q N 3.412 123.267 119.800 0.090 0.000 2.296 6 Q HA 0.393 4.733 4.340 -0.000 0.000 0.262 6 Q C -0.017 176.035 176.000 0.088 0.000 0.981 6 Q CA 0.009 55.866 55.803 0.089 0.000 0.905 6 Q CB 0.858 29.637 28.738 0.068 0.000 1.186 6 Q HN 0.806 nan 8.270 nan 0.000 0.399 7 L N 3.197 124.472 121.223 0.087 0.000 2.781 7 L HA 0.344 4.684 4.340 -0.000 0.000 0.245 7 L C 0.247 177.175 176.870 0.097 0.000 1.118 7 L CA 0.016 54.899 54.840 0.073 0.000 0.918 7 L CB 0.416 42.461 42.059 -0.023 0.000 1.246 7 L HN 0.500 nan 8.230 nan 0.000 0.526 8 R N 0.401 120.981 120.500 0.134 0.000 2.480 8 R HA 0.477 4.817 4.340 -0.000 0.000 0.306 8 R C 0.177 176.571 176.300 0.157 0.000 0.958 8 R CA -0.510 55.695 56.100 0.175 0.000 0.861 8 R CB 1.935 32.402 30.300 0.278 0.000 1.171 8 R HN -0.007 nan 8.270 nan 0.000 0.445 9 G N 0.905 109.766 108.800 0.102 0.000 2.750 9 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.250 9 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.250 9 G C 0.763 175.663 174.900 -0.000 0.000 1.230 9 G CA -0.244 44.883 45.100 0.046 0.000 0.883 9 G HN 0.857 nan 8.290 nan 0.000 0.573 10 E N -1.333 118.844 120.200 -0.039 0.000 2.216 10 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 10 E C 0.678 177.230 176.600 -0.079 0.000 0.988 10 E CA 0.070 56.416 56.400 -0.090 0.000 0.834 10 E CB -0.127 29.527 29.700 -0.076 0.000 0.772 10 E HN 0.127 nan 8.360 nan 0.000 0.479 11 V N 3.397 123.289 119.914 -0.037 0.000 2.493 11 V HA -0.088 4.032 4.120 -0.000 0.000 0.292 11 V C 0.186 176.261 176.094 -0.033 0.000 1.016 11 V CA 0.537 62.819 62.300 -0.030 0.000 1.097 11 V CB -0.315 31.502 31.823 -0.010 0.000 0.947 11 V HN 0.482 nan 8.190 nan 0.000 0.479 12 N N 1.030 119.699 118.700 -0.053 0.000 2.948 12 N HA -0.181 4.559 4.740 -0.000 0.000 0.239 12 N C 0.008 175.443 175.510 -0.125 0.000 0.954 12 N CA 1.523 54.533 53.050 -0.067 0.000 0.941 12 N CB -0.885 37.583 38.487 -0.033 0.000 1.101 12 N HN 0.913 nan 8.380 nan 0.000 0.579 13 M N -0.106 119.385 119.600 -0.182 0.000 2.249 13 M HA 0.357 4.837 4.480 -0.000 0.000 0.351 13 M C 0.291 176.428 176.300 -0.272 0.000 1.180 13 M CA -0.359 54.729 55.300 -0.353 0.000 1.127 13 M CB 0.852 33.011 32.600 -0.736 0.000 1.546 13 M HN -0.052 nan 8.290 nan 0.000 0.461 14 H N 2.731 121.700 119.070 -0.168 0.000 3.115 14 H HA -0.033 4.522 4.556 -0.000 0.000 0.324 14 H C 0.849 176.097 175.328 -0.133 0.000 1.007 14 H CA 0.794 56.779 56.048 -0.105 0.000 1.385 14 H CB 0.537 30.265 29.762 -0.057 0.000 1.351 14 H HN 0.864 nan 8.280 nan 0.000 0.592 15 T N 2.155 116.740 114.554 0.051 0.000 2.720 15 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 15 T C 1.525 176.207 174.700 -0.029 0.000 1.037 15 T CA 1.678 63.770 62.100 -0.013 0.000 1.144 15 T CB -0.095 68.771 68.868 -0.004 0.000 0.864 15 T HN 0.718 nan 8.240 nan 0.000 0.444 16 D N 1.021 121.411 120.400 -0.017 0.000 2.264 16 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 16 D C 1.840 178.114 176.300 -0.044 0.000 0.966 16 D CA 0.657 54.635 54.000 -0.037 0.000 0.864 16 D CB -0.574 40.196 40.800 -0.049 0.000 0.933 16 D HN 0.424 nan 8.370 nan 0.000 0.499 17 I N -0.200 120.344 120.570 -0.043 0.000 2.584 17 I HA -0.119 4.051 4.170 -0.000 0.000 0.255 17 I C 2.690 178.723 176.117 -0.139 0.000 1.145 17 I CA 0.422 61.675 61.300 -0.079 0.000 1.462 17 I CB -0.213 37.719 38.000 -0.114 0.000 1.102 17 I HN 0.014 nan 8.210 nan 0.000 0.433 18 Q N 1.001 120.711 119.800 -0.149 0.000 2.083 18 Q HA -0.205 4.135 4.340 -0.000 0.000 0.198 18 Q C 1.528 177.456 176.000 -0.120 0.000 0.969 18 Q CA 1.540 57.249 55.803 -0.157 0.000 0.838 18 Q CB 0.213 28.866 28.738 -0.142 0.000 0.900 18 Q HN 0.381 nan 8.270 nan 0.000 0.436 19 D N -0.442 119.906 120.400 -0.088 0.000 2.178 19 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 19 D C 1.701 177.954 176.300 -0.078 0.000 0.974 19 D CA 1.391 55.348 54.000 -0.072 0.000 0.841 19 D CB -0.239 40.531 40.800 -0.050 0.000 0.953 19 D HN 0.235 nan 8.370 nan 0.000 0.478 20 T N 0.943 115.451 114.554 -0.076 0.000 2.708 20 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 20 T C 2.193 176.847 174.700 -0.077 0.000 1.037 20 T CA 0.525 62.586 62.100 -0.066 0.000 1.146 20 T CB -0.257 68.579 68.868 -0.052 0.000 0.865 20 T HN 0.130 nan 8.240 nan 0.000 0.435 21 L N 0.725 121.887 121.223 -0.101 0.000 2.042 21 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 21 L C 2.733 179.484 176.870 -0.200 0.000 1.076 21 L CA 1.490 56.257 54.840 -0.122 0.000 0.749 21 L CB -0.561 41.418 42.059 -0.134 0.000 0.893 21 L HN 0.364 nan 8.230 nan 0.000 0.432 22 E N -0.432 119.618 120.200 -0.250 0.000 2.150 22 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 22 E C 2.240 178.730 176.600 -0.183 0.000 0.985 22 E CA 1.048 57.214 56.400 -0.389 0.000 0.814 22 E CB -0.091 29.468 29.700 -0.235 0.000 0.752 22 E HN 0.506 nan 8.360 nan 0.000 0.466 23 M N 0.247 119.792 119.600 -0.092 0.000 2.296 23 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 23 M C 1.511 177.810 176.300 -0.002 0.000 1.064 23 M CA 0.968 56.249 55.300 -0.033 0.000 1.109 23 M CB 0.197 32.774 32.600 -0.039 0.000 1.396 23 M HN 0.071 nan 8.290 nan 0.000 0.430 24 L N 0.509 121.720 121.223 -0.019 0.000 2.645 24 L HA 0.074 4.414 4.340 -0.000 0.000 0.234 24 L C 0.173 177.045 176.870 0.004 0.000 1.165 24 L CA -0.208 54.653 54.840 0.035 0.000 0.944 24 L CB -0.537 41.540 42.059 0.030 0.000 1.149 24 L HN 0.404 nan 8.230 nan 0.000 0.446 25 N N 0.969 119.653 118.700 -0.026 0.000 2.708 25 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 25 N C 0.013 175.511 175.510 -0.021 0.000 1.123 25 N CA 1.212 54.278 53.050 0.026 0.000 0.739 25 N CB -1.307 37.236 38.487 0.093 0.000 1.113 25 N HN 0.554 nan 8.380 nan 0.000 0.561 26 I N -1.843 118.605 120.570 -0.202 0.000 2.378 26 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 26 I C 0.357 176.247 176.117 -0.379 0.000 0.992 26 I CA -0.531 60.713 61.300 -0.094 0.000 1.154 26 I CB 1.167 39.161 38.000 -0.010 0.000 1.315 26 I HN -0.060 nan 8.210 nan 0.000 0.448 27 H N 4.532 123.572 119.070 -0.051 0.000 3.078 27 H HA 0.455 5.011 4.556 -0.000 0.000 0.263 27 H C -0.800 174.118 175.328 -0.684 0.000 1.177 27 H CA -0.270 55.582 56.048 -0.326 0.000 1.128 27 H CB 0.276 29.810 29.762 -0.380 0.000 1.623 27 H HN 0.562 nan 8.280 nan 0.000 0.592 28 H N -0.789 118.180 119.070 -0.168 0.000 3.016 28 H HA 0.248 4.804 4.556 -0.000 0.000 0.362 28 H C -0.518 174.641 175.328 -0.282 0.000 1.233 28 H CA -0.896 54.924 56.048 -0.380 0.000 1.124 28 H CB 1.609 30.841 29.762 -0.882 0.000 1.850 28 H HN -0.127 nan 8.280 nan 0.000 0.549 29 V N 2.538 122.436 119.914 -0.027 0.000 2.740 29 V HA -0.062 4.058 4.120 -0.000 0.000 0.303 29 V C 0.598 176.714 176.094 0.036 0.000 1.054 29 V CA 0.314 62.624 62.300 0.018 0.000 1.106 29 V CB 0.194 32.036 31.823 0.032 0.000 0.957 29 V HN 0.890 nan 8.190 nan 0.000 0.486 30 N N 1.066 119.827 118.700 0.101 0.000 2.948 30 N HA -0.177 4.563 4.740 -0.000 0.000 0.239 30 N C 0.065 175.732 175.510 0.263 0.000 0.954 30 N CA 1.059 54.199 53.050 0.151 0.000 0.941 30 N CB -1.530 37.032 38.487 0.125 0.000 1.101 30 N HN 0.906 nan 8.380 nan 0.000 0.579 31 H N -0.389 118.730 119.070 0.083 0.000 2.527 31 H HA 0.451 5.006 4.556 -0.000 0.000 0.321 31 H C 0.059 175.419 175.328 0.053 0.000 1.087 31 H CA -0.307 55.789 56.048 0.080 0.000 1.337 31 H CB 1.474 31.308 29.762 0.119 0.000 1.440 31 H HN 0.276 nan 8.280 nan 0.000 0.490 32 C N 3.512 122.876 119.300 0.107 0.000 2.454 32 C HA 0.624 5.084 4.460 -0.000 0.000 0.336 32 C C 0.183 175.189 174.990 0.027 0.000 1.189 32 C CA -0.053 59.000 59.018 0.058 0.000 1.877 32 C CB 1.466 29.226 27.740 0.033 0.000 2.348 32 C HN 0.855 nan 8.230 nan 0.000 0.508 33 T N 3.417 117.984 114.554 0.023 0.000 2.864 33 T HA 0.635 4.985 4.350 -0.000 0.000 0.299 33 T C -1.686 173.006 174.700 -0.013 0.000 1.166 33 T CA -0.458 61.644 62.100 0.002 0.000 1.007 33 T CB 1.052 69.926 68.868 0.010 0.000 1.219 33 T HN 0.687 nan 8.240 nan 0.000 0.506 34 L N 3.065 124.263 121.223 -0.043 0.000 2.325 34 L HA 0.795 5.135 4.340 -0.000 0.000 0.281 34 L C -0.363 176.419 176.870 -0.147 0.000 1.004 34 L CA -1.170 53.629 54.840 -0.068 0.000 0.823 34 L CB 1.669 43.686 42.059 -0.070 0.000 1.236 34 L HN 0.406 nan 8.230 nan 0.000 0.415 35 V N 4.212 124.014 119.914 -0.188 0.000 2.540 35 V HA 0.652 4.772 4.120 -0.000 0.000 0.302 35 V C -2.458 173.379 176.094 -0.429 0.000 1.035 35 V CA -2.151 59.890 62.300 -0.432 0.000 0.873 35 V CB 2.307 33.872 31.823 -0.431 0.000 0.992 35 V HN 0.476 nan 8.190 nan 0.000 0.428 36 P HA 0.184 nan 4.420 nan 0.000 0.268 36 P C -0.715 176.453 177.300 -0.220 0.000 1.208 36 P CA 0.129 63.041 63.100 -0.315 0.000 0.777 36 P CB 0.318 31.882 31.700 -0.227 0.000 0.875 37 E N 0.969 121.089 120.200 -0.133 0.000 1.964 37 E HA 0.166 4.516 4.350 -0.000 0.000 0.264 37 E C -0.332 176.283 176.600 0.024 0.000 1.120 37 E CA -0.070 56.294 56.400 -0.060 0.000 1.061 37 E CB -0.042 29.573 29.700 -0.141 0.000 1.190 37 E HN 0.394 nan 8.360 nan 0.000 0.459 38 T N 0.546 115.167 114.554 0.112 0.000 2.949 38 T HA 0.098 4.448 4.350 -0.000 0.000 0.287 38 T C 0.830 175.591 174.700 0.102 0.000 1.034 38 T CA -0.831 61.341 62.100 0.120 0.000 1.018 38 T CB 1.429 70.412 68.868 0.190 0.000 1.135 38 T HN 0.192 nan 8.240 nan 0.000 0.532 39 D N 1.009 121.444 120.400 0.059 0.000 2.097 39 D HA -0.091 4.549 4.640 -0.000 0.000 0.195 39 D C 2.254 178.566 176.300 0.021 0.000 0.989 39 D CA 1.374 55.395 54.000 0.036 0.000 0.827 39 D CB -0.422 40.388 40.800 0.017 0.000 0.966 39 D HN 0.568 nan 8.370 nan 0.000 0.456 40 A N 0.438 123.251 122.820 -0.010 0.000 1.873 40 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 40 A C 2.181 179.705 177.584 -0.100 0.000 1.193 40 A CA 1.372 53.356 52.037 -0.088 0.000 0.629 40 A CB -1.322 17.576 19.000 -0.169 0.000 0.826 40 A HN 0.292 nan 8.150 nan 0.000 0.447 41 Y N -0.796 119.491 120.300 -0.022 0.000 2.274 41 Y HA -0.163 4.387 4.550 -0.000 0.000 0.290 41 Y C 2.662 178.538 175.900 -0.041 0.000 1.145 41 Y CA 1.624 59.706 58.100 -0.030 0.000 1.203 41 Y CB -0.123 38.323 38.460 -0.023 0.000 0.984 41 Y HN 0.287 nan 8.280 nan 0.000 0.533 42 R N 0.077 120.651 120.500 0.124 0.000 2.073 42 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 42 R C 2.518 178.823 176.300 0.009 0.000 1.134 42 R CA 1.459 57.595 56.100 0.060 0.000 0.952 42 R CB -0.796 29.542 30.300 0.063 0.000 0.850 42 R HN 0.426 nan 8.270 nan 0.000 0.433 43 G N 0.670 109.471 108.800 0.002 0.000 2.440 43 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 43 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 43 G C 1.451 176.334 174.900 -0.028 0.000 1.154 43 G CA 0.957 46.048 45.100 -0.016 0.000 0.767 43 G HN 0.242 nan 8.290 nan 0.000 0.552 44 M N 0.510 120.093 119.600 -0.029 0.000 2.065 44 M HA -0.107 4.373 4.480 -0.000 0.000 0.259 44 M C 2.888 179.156 176.300 -0.053 0.000 1.069 44 M CA 1.927 57.208 55.300 -0.031 0.000 1.110 44 M CB -0.613 31.981 32.600 -0.011 0.000 1.328 44 M HN 0.243 nan 8.290 nan 0.000 0.405 45 V N -1.669 118.186 119.914 -0.099 0.000 2.407 45 V HA -0.133 3.986 4.120 -0.000 0.000 0.248 45 V C 2.403 178.352 176.094 -0.241 0.000 1.055 45 V CA 1.700 63.844 62.300 -0.259 0.000 1.049 45 V CB -1.861 29.646 31.823 -0.527 0.000 0.662 45 V HN 0.409 nan 8.190 nan 0.000 0.455 46 A N 0.531 123.264 122.820 -0.144 0.000 1.933 46 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 46 A C 2.420 180.002 177.584 -0.003 0.000 1.175 46 A CA 2.246 54.251 52.037 -0.053 0.000 0.628 46 A CB -0.620 18.372 19.000 -0.014 0.000 0.814 46 A HN 0.638 nan 8.150 nan 0.000 0.444 47 K N -0.464 119.933 120.400 -0.005 0.000 2.148 47 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 47 K C 0.907 177.556 176.600 0.082 0.000 1.050 47 K CA 1.412 57.717 56.287 0.030 0.000 0.942 47 K CB -0.031 32.473 32.500 0.007 0.000 0.724 47 K HN 0.260 nan 8.250 nan 0.000 0.446 48 V N 2.088 122.039 119.914 0.062 0.000 3.514 48 V HA -0.051 4.069 4.120 -0.000 0.000 0.301 48 V C 1.553 177.752 176.094 0.175 0.000 1.346 48 V CA 0.163 62.550 62.300 0.144 0.000 1.156 48 V CB -0.233 31.628 31.823 0.064 0.000 1.029 48 V HN 0.419 nan 8.190 nan 0.000 0.428 49 N N 1.971 120.739 118.700 0.112 0.000 2.182 49 N HA -0.239 4.501 4.740 -0.000 0.000 0.192 49 N C 1.143 176.724 175.510 0.119 0.000 1.007 49 N CA 2.041 55.177 53.050 0.144 0.000 0.873 49 N CB 0.104 38.667 38.487 0.127 0.000 0.998 49 N HN 0.549 nan 8.380 nan 0.000 0.436 50 D N -1.373 119.045 120.400 0.030 0.000 2.339 50 D HA -0.004 4.636 4.640 -0.000 0.000 0.217 50 D C 0.188 176.174 176.300 -0.523 0.000 1.050 50 D CA 0.258 54.102 54.000 -0.259 0.000 0.856 50 D CB -0.004 40.543 40.800 -0.422 0.000 0.922 50 D HN 0.345 nan 8.370 nan 0.000 0.518 51 F N 0.374 120.343 119.950 0.030 0.000 2.735 51 F HA 0.242 4.769 4.527 -0.000 0.000 0.308 51 F C 0.333 176.149 175.800 0.026 0.000 1.112 51 F CA -0.372 57.637 58.000 0.015 0.000 1.235 51 F CB 0.975 39.977 39.000 0.003 0.000 1.027 51 F HN -0.292 nan 8.300 nan 0.000 0.528 52 V N -0.292 119.725 119.914 0.171 0.000 3.165 52 V HA 0.901 5.020 4.120 -0.000 0.000 0.309 52 V C -1.428 174.762 176.094 0.159 0.000 1.267 52 V CA -0.986 61.409 62.300 0.157 0.000 1.067 52 V CB 2.229 34.154 31.823 0.170 0.000 1.082 52 V HN -0.056 nan 8.190 nan 0.000 0.451 53 A N 2.212 125.113 122.820 0.135 0.000 2.359 53 A HA 0.953 5.273 4.320 -0.000 0.000 0.303 53 A C -1.228 176.413 177.584 0.095 0.000 1.066 53 A CA -0.341 51.717 52.037 0.035 0.000 0.730 53 A CB 1.164 20.058 19.000 -0.178 0.000 1.211 53 A HN 1.616 nan 8.150 nan 0.000 0.439 54 F N 0.278 120.175 119.950 -0.088 0.000 2.662 54 F HA 0.947 5.474 4.527 -0.000 0.000 0.312 54 F C 0.021 175.751 175.800 -0.116 0.000 1.113 54 F CA -0.249 57.687 58.000 -0.108 0.000 0.951 54 F CB 1.262 40.199 39.000 -0.106 0.000 1.344 54 F HN 1.396 nan 8.300 nan 0.000 0.462 55 G N 0.579 109.376 108.800 -0.004 0.000 2.316 55 G HA2 0.344 4.304 3.960 -0.000 0.000 0.296 55 G HA3 0.344 4.304 3.960 -0.000 0.000 0.296 55 G C -2.388 172.692 174.900 0.299 0.000 1.399 55 G CA -0.908 44.177 45.100 -0.025 0.000 0.833 55 G HN 1.060 nan 8.290 nan 0.000 0.565 56 E N 1.191 121.607 120.200 0.359 0.000 2.194 56 E HA 0.524 4.874 4.350 -0.000 0.000 0.284 56 E C -2.059 174.598 176.600 0.095 0.000 1.035 56 E CA -1.792 54.740 56.400 0.219 0.000 0.836 56 E CB 1.598 31.378 29.700 0.132 0.000 1.070 56 E HN 0.262 nan 8.360 nan 0.000 0.401 57 P HA 0.058 nan 4.420 nan 0.000 0.278 57 P C -0.761 176.553 177.300 0.022 0.000 1.258 57 P CA -0.563 62.556 63.100 0.030 0.000 0.811 57 P CB 1.273 32.983 31.700 0.017 0.000 1.063 58 S N -0.061 115.652 115.700 0.021 0.000 2.601 58 S HA 0.071 4.541 4.470 -0.000 0.000 0.271 58 S C 1.455 176.069 174.600 0.023 0.000 1.305 58 S CA -0.214 58.000 58.200 0.023 0.000 1.022 58 S CB 1.037 64.251 63.200 0.024 0.000 0.940 58 S HN 0.502 nan 8.310 nan 0.000 0.525 59 Q N 1.504 121.325 119.800 0.035 0.000 2.118 59 Q HA -0.273 4.067 4.340 -0.000 0.000 0.211 59 Q C 1.700 177.720 176.000 0.033 0.000 0.998 59 Q CA 2.693 58.523 55.803 0.046 0.000 0.872 59 Q CB -0.496 28.292 28.738 0.083 0.000 0.925 59 Q HN 0.913 nan 8.270 nan 0.000 0.414 60 E N -0.827 119.391 120.200 0.029 0.000 2.031 60 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 60 E C 2.144 178.752 176.600 0.014 0.000 0.994 60 E CA 1.655 58.068 56.400 0.021 0.000 0.800 60 E CB -0.253 29.459 29.700 0.018 0.000 0.752 60 E HN 0.433 nan 8.360 nan 0.000 0.447 61 T N 2.104 116.665 114.554 0.012 0.000 2.684 61 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 61 T C 1.857 176.559 174.700 0.002 0.000 1.036 61 T CA 1.118 63.222 62.100 0.007 0.000 1.148 61 T CB -0.358 68.514 68.868 0.007 0.000 0.863 61 T HN 0.027 nan 8.240 nan 0.000 0.436 62 L N 1.430 122.654 121.223 0.002 0.000 2.043 62 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 62 L C 2.239 179.105 176.870 -0.008 0.000 1.075 62 L CA 1.811 56.646 54.840 -0.007 0.000 0.752 62 L CB -0.787 41.265 42.059 -0.013 0.000 0.891 62 L HN 0.303 nan 8.230 nan 0.000 0.432 63 E N -1.440 118.761 120.200 0.001 0.000 2.077 63 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 63 E C 1.961 178.561 176.600 -0.001 0.000 0.989 63 E CA 1.675 58.078 56.400 0.004 0.000 0.800 63 E CB -0.123 29.585 29.700 0.014 0.000 0.746 63 E HN 0.537 nan 8.360 nan 0.000 0.452 64 T N 0.450 115.003 114.554 -0.001 0.000 2.746 64 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 64 T C 2.010 176.702 174.700 -0.013 0.000 1.039 64 T CA 0.970 63.066 62.100 -0.006 0.000 1.142 64 T CB -0.105 68.760 68.868 -0.005 0.000 0.866 64 T HN -0.021 nan 8.240 nan 0.000 0.444 65 V N 1.356 121.261 119.914 -0.014 0.000 2.358 65 V HA -0.062 4.058 4.120 -0.000 0.000 0.246 65 V C 2.456 178.531 176.094 -0.031 0.000 1.047 65 V CA 1.291 63.579 62.300 -0.020 0.000 1.035 65 V CB -0.587 31.227 31.823 -0.015 0.000 0.658 65 V HN 0.433 nan 8.190 nan 0.000 0.452 66 L N -0.026 121.179 121.223 -0.031 0.000 2.083 66 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 66 L C 2.719 179.560 176.870 -0.048 0.000 1.083 66 L CA 1.547 56.361 54.840 -0.043 0.000 0.752 66 L CB -0.745 41.295 42.059 -0.032 0.000 0.899 66 L HN 0.375 nan 8.230 nan 0.000 0.433 67 A N -0.972 121.830 122.820 -0.029 0.000 1.877 67 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 67 A C 2.430 179.990 177.584 -0.040 0.000 1.186 67 A CA 2.470 54.492 52.037 -0.025 0.000 0.620 67 A CB -0.876 18.119 19.000 -0.008 0.000 0.822 67 A HN 0.361 nan 8.150 nan 0.000 0.443 68 T N -2.308 112.223 114.554 -0.037 0.000 3.014 68 T HA 0.001 4.351 4.350 -0.000 0.000 0.263 68 T C 1.710 176.380 174.700 -0.049 0.000 1.078 68 T CA 1.168 63.244 62.100 -0.040 0.000 1.135 68 T CB -0.125 68.723 68.868 -0.034 0.000 0.895 68 T HN 0.364 nan 8.240 nan 0.000 0.480 69 R N 0.121 120.587 120.500 -0.058 0.000 2.517 69 R HA 0.484 4.824 4.340 -0.000 0.000 0.265 69 R C 0.745 176.984 176.300 -0.102 0.000 0.921 69 R CA 0.128 56.187 56.100 -0.068 0.000 1.054 69 R CB -0.286 29.984 30.300 -0.049 0.000 1.340 69 R HN 0.328 nan 8.270 nan 0.000 0.551 70 A N 2.020 124.771 122.820 -0.116 0.000 2.498 70 A HA 0.199 4.519 4.320 -0.000 0.000 0.239 70 A C -0.118 177.332 177.584 -0.224 0.000 1.068 70 A CA 0.446 52.389 52.037 -0.157 0.000 0.766 70 A CB 0.324 19.230 19.000 -0.158 0.000 1.003 70 A HN 0.166 nan 8.150 nan 0.000 0.497 71 E N 1.671 121.728 120.200 -0.239 0.000 2.369 71 E HA 0.453 4.803 4.350 -0.000 0.000 0.270 71 E C -2.808 173.602 176.600 -0.318 0.000 0.909 71 E CA -2.017 54.218 56.400 -0.274 0.000 0.775 71 E CB 1.857 31.453 29.700 -0.173 0.000 1.270 71 E HN 0.415 nan 8.360 nan 0.000 0.445 72 P HA 0.045 nan 4.420 nan 0.000 0.274 72 P C 0.436 177.687 177.300 -0.082 0.000 1.246 72 P CA -0.450 62.514 63.100 -0.227 0.000 0.795 72 P CB 0.636 32.251 31.700 -0.141 0.000 1.006 73 L N 0.069 121.291 121.223 -0.002 0.000 2.127 73 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 73 L C 0.717 177.588 176.870 0.002 0.000 1.089 73 L CA 2.064 56.911 54.840 0.011 0.000 0.757 73 L CB -0.603 41.482 42.059 0.044 0.000 0.899 73 L HN 0.428 nan 8.230 nan 0.000 0.434 74 E N -2.285 117.919 120.200 0.006 0.000 2.383 74 E HA 0.526 4.876 4.350 -0.000 0.000 0.275 74 E C -0.320 176.281 176.600 0.001 0.000 0.918 74 E CA -0.208 56.194 56.400 0.004 0.000 0.764 74 E CB 1.824 31.534 29.700 0.017 0.000 1.252 74 E HN 0.043 nan 8.360 nan 0.000 0.449 75 G N 1.667 110.466 108.800 -0.002 0.000 2.730 75 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.686 75 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.686 75 G C -0.269 174.618 174.900 -0.022 0.000 1.343 75 G CA -0.208 44.892 45.100 -0.000 0.000 0.826 75 G HN 0.658 nan 8.290 nan 0.000 0.582 76 D N 0.496 120.888 120.400 -0.014 0.000 2.368 76 D HA 0.416 5.056 4.640 -0.000 0.000 0.218 76 D C 1.600 177.882 176.300 -0.031 0.000 1.112 76 D CA 0.812 54.794 54.000 -0.029 0.000 0.834 76 D CB -0.051 40.741 40.800 -0.014 0.000 0.953 76 D HN 0.976 nan 8.370 nan 0.000 0.505 77 A N 0.665 123.477 122.820 -0.014 0.000 2.531 77 A HA 0.031 4.351 4.320 -0.000 0.000 0.236 77 A C 0.420 177.950 177.584 -0.090 0.000 1.062 77 A CA 0.065 52.113 52.037 0.018 0.000 0.760 77 A CB 0.359 19.443 19.000 0.139 0.000 0.995 77 A HN 0.079 nan 8.150 nan 0.000 0.501 78 D N 0.077 120.456 120.400 -0.034 0.000 2.357 78 D HA 0.415 5.055 4.640 -0.000 0.000 0.242 78 D C -0.573 175.596 176.300 -0.219 0.000 1.153 78 D CA 0.239 54.185 54.000 -0.090 0.000 0.918 78 D CB 1.131 41.932 40.800 0.001 0.000 1.181 78 D HN 0.133 nan 8.370 nan 0.000 0.435 79 V N 3.281 123.039 119.914 -0.260 0.000 2.325 79 V HA 0.285 4.405 4.120 -0.000 0.000 0.280 79 V C -0.559 175.522 176.094 -0.022 0.000 1.016 79 V CA -0.626 61.482 62.300 -0.319 0.000 0.818 79 V CB 1.088 32.581 31.823 -0.550 0.000 1.019 79 V HN 0.557 nan 8.190 nan 0.000 0.434 80 D N 1.436 121.932 120.400 0.160 0.000 2.614 80 D HA 0.360 5.000 4.640 -0.000 0.000 0.264 80 D C 0.605 177.031 176.300 0.210 0.000 1.092 80 D CA -0.770 53.315 54.000 0.142 0.000 1.071 80 D CB 0.827 41.697 40.800 0.117 0.000 1.443 80 D HN 0.099 nan 8.370 nan 0.000 0.528 81 D N -0.258 120.229 120.400 0.145 0.000 2.133 81 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 81 D C 1.405 177.794 176.300 0.150 0.000 0.997 81 D CA 1.430 55.515 54.000 0.140 0.000 0.840 81 D CB 0.105 40.960 40.800 0.092 0.000 0.947 81 D HN 0.716 nan 8.370 nan 0.000 0.452 82 E N -0.423 119.861 120.200 0.139 0.000 2.072 82 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 82 E C 2.089 178.769 176.600 0.134 0.000 0.985 82 E CA 0.773 57.236 56.400 0.106 0.000 0.801 82 E CB -0.177 29.576 29.700 0.089 0.000 0.750 82 E HN 0.355 nan 8.360 nan 0.000 0.452 83 W N 0.641 121.994 121.300 0.090 0.000 2.354 83 W HA -0.223 4.437 4.660 -0.000 0.000 0.315 83 W C 2.023 178.655 176.519 0.187 0.000 1.206 83 W CA 1.842 59.291 57.345 0.174 0.000 1.290 83 W CB -0.437 29.106 29.460 0.138 0.000 1.152 83 W HN -0.086 nan 8.180 nan 0.000 0.489 84 V N 1.627 121.873 119.914 0.554 0.000 2.252 84 V HA -0.386 3.734 4.120 -0.000 0.000 0.249 84 V C 2.464 178.636 176.094 0.129 0.000 1.056 84 V CA 2.524 65.084 62.300 0.433 0.000 1.022 84 V CB -2.005 30.027 31.823 0.347 0.000 0.641 84 V HN 0.388 nan 8.190 nan 0.000 0.445 85 A N -0.389 122.476 122.820 0.074 0.000 1.902 85 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 85 A C 2.040 179.543 177.584 -0.135 0.000 1.181 85 A CA 1.741 53.773 52.037 -0.008 0.000 0.623 85 A CB -0.459 18.543 19.000 0.004 0.000 0.818 85 A HN 0.663 nan 8.150 nan 0.000 0.443 86 E N -1.417 118.633 120.200 -0.250 0.000 2.494 86 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 86 E C 0.368 176.464 176.600 -0.840 0.000 1.074 86 E CA 0.201 56.319 56.400 -0.470 0.000 0.867 86 E CB 0.041 29.442 29.700 -0.498 0.000 0.924 86 E HN 0.718 nan 8.360 nan 0.000 0.502 87 H N -1.659 117.124 119.070 -0.479 0.000 3.899 87 H HA 0.189 4.745 4.556 -0.000 0.000 0.260 87 H C 0.312 175.456 175.328 -0.307 0.000 1.122 87 H CA 0.289 55.983 56.048 -0.590 0.000 1.165 87 H CB 1.270 30.171 29.762 -1.434 0.000 1.503 87 H HN -0.051 nan 8.280 nan 0.000 0.671 88 T N 0.571 115.094 114.554 -0.052 0.000 2.883 88 T HA 0.167 4.517 4.350 -0.000 0.000 0.284 88 T C 0.287 174.993 174.700 0.011 0.000 1.041 88 T CA -0.631 61.527 62.100 0.096 0.000 1.007 88 T CB 1.883 70.940 68.868 0.315 0.000 1.220 88 T HN -0.018 nan 8.240 nan 0.000 0.552 89 D N 0.711 121.071 120.400 -0.067 0.000 2.400 89 D HA 0.185 4.825 4.640 -0.000 0.000 0.243 89 D C -0.638 175.158 176.300 -0.841 0.000 1.184 89 D CA 0.534 54.286 54.000 -0.413 0.000 0.853 89 D CB -0.197 40.311 40.800 -0.487 0.000 0.944 89 D HN 0.382 nan 8.370 nan 0.000 0.501 90 Y N -0.471 119.853 120.300 0.040 0.000 2.605 90 Y HA 0.207 4.757 4.550 -0.000 0.000 0.343 90 Y C 1.126 177.048 175.900 0.036 0.000 1.036 90 Y CA -1.159 56.971 58.100 0.050 0.000 1.065 90 Y CB 1.297 39.804 38.460 0.078 0.000 1.288 90 Y HN -0.337 nan 8.280 nan 0.000 0.481 91 D N -0.075 120.427 120.400 0.170 0.000 2.183 91 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 91 D C -0.083 176.286 176.300 0.114 0.000 0.962 91 D CA 1.386 55.444 54.000 0.097 0.000 0.849 91 D CB 0.194 41.033 40.800 0.065 0.000 0.978 91 D HN 0.686 nan 8.370 nan 0.000 0.488 92 D N -1.226 119.263 120.400 0.148 0.000 2.752 92 D HA 0.140 4.780 4.640 -0.000 0.000 0.313 92 D C 1.211 177.593 176.300 0.136 0.000 1.225 92 D CA -0.704 53.374 54.000 0.130 0.000 0.976 92 D CB 0.617 41.470 40.800 0.089 0.000 1.443 92 D HN -0.153 nan 8.370 nan 0.000 0.515 93 I N 0.265 120.899 120.570 0.106 0.000 2.151 93 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 93 I C 2.258 178.402 176.117 0.045 0.000 1.080 93 I CA 1.565 62.910 61.300 0.075 0.000 1.339 93 I CB -0.432 37.601 38.000 0.056 0.000 1.039 93 I HN 0.292 nan 8.210 nan 0.000 0.409 94 S N 0.923 116.656 115.700 0.055 0.000 2.372 94 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 94 S C 2.144 176.788 174.600 0.074 0.000 1.044 94 S CA 1.631 59.866 58.200 0.057 0.000 1.050 94 S CB -0.967 62.264 63.200 0.052 0.000 0.901 94 S HN 0.687 nan 8.310 nan 0.000 0.447 95 G N 1.137 109.997 108.800 0.099 0.000 2.450 95 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 95 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 95 G C 1.367 176.158 174.900 -0.182 0.000 1.130 95 G CA 0.926 46.124 45.100 0.163 0.000 0.760 95 G HN 0.409 nan 8.290 nan 0.000 0.557 96 L N 1.142 122.188 121.223 -0.295 0.000 2.023 96 L HA 0.321 4.661 4.340 -0.000 0.000 0.205 96 L C 3.091 179.780 176.870 -0.302 0.000 1.073 96 L CA 1.970 56.474 54.840 -0.560 0.000 0.745 96 L CB -0.925 41.005 42.059 -0.214 0.000 0.900 96 L HN 0.214 nan 8.230 nan 0.000 0.435 97 A N -0.593 122.157 122.820 -0.117 0.000 1.873 97 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 97 A C 2.325 179.876 177.584 -0.056 0.000 1.193 97 A CA 2.239 54.240 52.037 -0.061 0.000 0.629 97 A CB -1.408 17.593 19.000 0.002 0.000 0.826 97 A HN 0.546 nan 8.150 nan 0.000 0.447 98 F N 0.939 120.825 119.950 -0.106 0.000 2.126 98 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 98 F C 2.512 178.261 175.800 -0.084 0.000 1.096 98 F CA 1.290 59.248 58.000 -0.069 0.000 1.255 98 F CB -0.470 38.512 39.000 -0.029 0.000 0.997 98 F HN 0.248 nan 8.300 nan 0.000 0.479 99 A N 0.482 123.188 122.820 -0.191 0.000 1.933 99 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 99 A C 2.299 179.731 177.584 -0.253 0.000 1.175 99 A CA 1.735 53.636 52.037 -0.227 0.000 0.628 99 A CB -1.057 17.755 19.000 -0.313 0.000 0.814 99 A HN 0.500 nan 8.150 nan 0.000 0.444 100 L N -0.847 120.229 121.223 -0.245 0.000 1.988 100 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 100 L C 2.560 179.308 176.870 -0.203 0.000 1.071 100 L CA 1.141 55.870 54.840 -0.184 0.000 0.744 100 L CB -0.687 41.284 42.059 -0.147 0.000 0.893 100 L HN 0.335 nan 8.230 nan 0.000 0.433 101 L N -0.022 121.063 121.223 -0.229 0.000 2.129 101 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 101 L C 2.607 179.303 176.870 -0.290 0.000 1.087 101 L CA 1.611 56.314 54.840 -0.229 0.000 0.757 101 L CB -0.539 41.399 42.059 -0.202 0.000 0.896 101 L HN 0.414 nan 8.230 nan 0.000 0.434 102 S N -1.542 113.901 115.700 -0.429 0.000 2.603 102 S HA -0.022 4.448 4.470 -0.000 0.000 0.220 102 S C 0.576 175.042 174.600 -0.223 0.000 0.967 102 S CA -0.101 57.860 58.200 -0.398 0.000 0.920 102 S CB -0.146 62.665 63.200 -0.649 0.000 0.773 102 S HN 0.463 nan 8.310 nan 0.000 0.529 103 E N -0.013 120.073 120.200 -0.190 0.000 2.320 103 E HA -0.213 4.137 4.350 -0.000 0.000 0.234 103 E C 0.345 176.901 176.600 -0.072 0.000 1.183 103 E CA 0.637 56.964 56.400 -0.122 0.000 0.713 103 E CB -1.277 28.359 29.700 -0.108 0.000 1.226 103 E HN 0.561 nan 8.360 nan 0.000 0.382 104 E N -0.540 119.624 120.200 -0.059 0.000 2.389 104 E HA 0.144 4.494 4.350 -0.000 0.000 0.199 104 E C 0.453 177.080 176.600 0.045 0.000 0.978 104 E CA 1.059 57.464 56.400 0.009 0.000 0.912 104 E CB 0.901 30.630 29.700 0.049 0.000 0.907 104 E HN 0.214 nan 8.360 nan 0.000 0.494 105 T N -1.736 112.835 114.554 0.029 0.000 2.681 105 T HA 0.564 4.914 4.350 -0.000 0.000 0.296 105 T C -1.335 173.373 174.700 0.013 0.000 1.157 105 T CA -0.155 61.980 62.100 0.058 0.000 1.025 105 T CB 1.116 70.072 68.868 0.146 0.000 1.441 105 T HN 0.100 nan 8.240 nan 0.000 0.504 106 T N -0.150 114.423 114.554 0.033 0.000 2.883 106 T HA 0.548 4.897 4.350 -0.000 0.000 0.296 106 T C 1.352 176.070 174.700 0.031 0.000 1.117 106 T CA -0.865 61.241 62.100 0.010 0.000 1.006 106 T CB 0.961 69.840 68.868 0.017 0.000 1.191 106 T HN 0.423 nan 8.240 nan 0.000 0.508 107 L N 0.171 121.401 121.223 0.012 0.000 2.079 107 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 107 L C 3.175 180.078 176.870 0.055 0.000 1.081 107 L CA 1.372 56.227 54.840 0.025 0.000 0.752 107 L CB -0.486 41.571 42.059 -0.003 0.000 0.896 107 L HN 0.691 nan 8.230 nan 0.000 0.433 108 R N -0.087 120.443 120.500 0.049 0.000 2.073 108 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 108 R C 2.191 178.538 176.300 0.079 0.000 1.134 108 R CA 1.399 57.535 56.100 0.060 0.000 0.952 108 R CB -0.267 30.065 30.300 0.053 0.000 0.850 108 R HN 0.430 nan 8.270 nan 0.000 0.433 109 E N 0.301 120.548 120.200 0.079 0.000 2.219 109 E HA -0.191 4.158 4.350 -0.000 0.000 0.198 109 E C 1.047 177.718 176.600 0.119 0.000 0.998 109 E CA 0.873 57.327 56.400 0.090 0.000 0.818 109 E CB 0.131 29.884 29.700 0.089 0.000 0.741 109 E HN 0.289 nan 8.360 nan 0.000 0.477 110 Q N -0.619 119.270 119.800 0.149 0.000 2.201 110 Q HA 0.151 4.491 4.340 -0.000 0.000 0.217 110 Q C 0.661 176.814 176.000 0.256 0.000 0.860 110 Q CA 0.351 56.279 55.803 0.208 0.000 0.984 110 Q CB 0.878 29.771 28.738 0.258 0.000 1.095 110 Q HN 0.346 nan 8.270 nan 0.000 0.477 111 G N 1.146 110.061 108.800 0.192 0.000 2.249 111 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 111 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 111 G C -0.157 174.874 174.900 0.218 0.000 1.036 111 G CA 0.242 45.467 45.100 0.208 0.000 0.824 111 G HN 0.330 nan 8.290 nan 0.000 0.504 112 L N 0.015 121.313 121.223 0.126 0.000 2.342 112 L HA 0.632 4.972 4.340 -0.000 0.000 0.271 112 L C 0.989 177.853 176.870 -0.010 0.000 1.008 112 L CA -0.896 53.949 54.840 0.008 0.000 0.818 112 L CB 2.004 44.050 42.059 -0.023 0.000 1.296 112 L HN 0.196 nan 8.230 nan 0.000 0.427 113 S N 2.149 117.819 115.700 -0.051 0.000 2.537 113 S HA 0.120 4.590 4.470 -0.000 0.000 0.286 113 S C -1.602 172.982 174.600 -0.026 0.000 1.299 113 S CA -0.899 57.281 58.200 -0.033 0.000 1.067 113 S CB 0.748 63.915 63.200 -0.055 0.000 0.864 113 S HN 0.392 nan 8.310 nan 0.000 0.494 114 P HA 0.015 nan 4.420 nan 0.000 0.226 114 P C -0.102 177.195 177.300 -0.005 0.000 1.146 114 P CA 0.947 64.051 63.100 0.008 0.000 0.773 114 P CB 0.029 31.750 31.700 0.036 0.000 0.772 115 T N 0.066 114.608 114.554 -0.021 0.000 2.856 115 T HA 0.522 4.872 4.350 -0.000 0.000 0.283 115 T C -0.346 174.291 174.700 -0.106 0.000 1.008 115 T CA -0.561 61.511 62.100 -0.047 0.000 0.997 115 T CB 1.184 70.034 68.868 -0.032 0.000 0.992 115 T HN -0.211 nan 8.240 nan 0.000 0.454 116 L N 3.115 124.275 121.223 -0.107 0.000 2.294 116 L HA 0.497 4.837 4.340 -0.000 0.000 0.283 116 L C 0.525 177.297 176.870 -0.164 0.000 1.015 116 L CA -0.746 54.026 54.840 -0.114 0.000 0.831 116 L CB 1.050 43.071 42.059 -0.062 0.000 1.217 116 L HN 0.412 nan 8.230 nan 0.000 0.420 117 R N 4.641 125.001 120.500 -0.233 0.000 2.891 117 R HA 0.347 4.687 4.340 -0.000 0.000 0.248 117 R C -0.277 176.011 176.300 -0.020 0.000 1.439 117 R CA -0.334 55.606 56.100 -0.267 0.000 1.288 117 R CB -0.052 30.062 30.300 -0.310 0.000 1.212 117 R HN 0.546 nan 8.270 nan 0.000 0.605 118 L N 0.818 122.072 121.223 0.050 0.000 2.468 118 L HA 0.133 4.473 4.340 -0.000 0.000 0.253 118 L C 0.831 177.787 176.870 0.144 0.000 1.237 118 L CA -0.162 54.732 54.840 0.090 0.000 0.823 118 L CB -0.023 42.089 42.059 0.089 0.000 1.124 118 L HN 0.493 nan 8.230 nan 0.000 0.504 119 H N -0.192 118.898 119.070 0.033 0.000 2.525 119 H HA 0.368 4.924 4.556 -0.000 0.000 0.340 119 H C -2.446 172.902 175.328 0.034 0.000 1.168 119 H CA -1.870 54.196 56.048 0.028 0.000 1.247 119 H CB 1.869 31.638 29.762 0.012 0.000 1.568 119 H HN 0.260 nan 8.280 nan 0.000 0.536 120 P HA 0.019 nan 4.420 nan 0.000 0.267 120 P C -2.600 174.799 177.300 0.165 0.000 1.200 120 P CA -0.855 62.226 63.100 -0.032 0.000 0.772 120 P CB 0.118 31.707 31.700 -0.185 0.000 0.855 121 P HA 0.017 nan 4.420 nan 0.000 0.265 121 P C -0.372 176.975 177.300 0.080 0.000 1.222 121 P CA 0.282 63.444 63.100 0.103 0.000 0.767 121 P CB 0.450 32.210 31.700 0.101 0.000 0.801 122 R N 2.806 123.359 120.500 0.089 0.000 2.458 122 R HA 0.248 4.588 4.340 -0.000 0.000 0.303 122 R C 1.399 177.718 176.300 0.033 0.000 1.013 122 R CA 0.544 56.679 56.100 0.058 0.000 1.026 122 R CB -0.682 29.634 30.300 0.027 0.000 0.948 122 R HN 0.840 nan 8.270 nan 0.000 0.417 123 G N 1.500 110.312 108.800 0.020 0.000 2.159 123 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.256 123 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.256 123 G C 0.582 175.482 174.900 0.000 0.000 0.977 123 G CA 0.233 45.340 45.100 0.010 0.000 0.652 123 G HN 1.233 nan 8.290 nan 0.000 0.531 124 G N -0.593 108.195 108.800 -0.020 0.000 2.860 124 G HA2 0.226 4.186 3.960 -0.000 0.000 0.553 124 G HA3 0.226 4.186 3.960 -0.000 0.000 0.553 124 G C -0.053 174.841 174.900 -0.010 0.000 1.439 124 G CA 0.512 45.562 45.100 -0.083 0.000 0.879 124 G HN 2.177 nan 8.290 nan 0.000 0.545 125 H N -1.485 117.605 119.070 0.035 0.000 2.915 125 H HA 0.652 5.208 4.556 -0.000 0.000 0.298 125 H C -0.238 175.114 175.328 0.041 0.000 1.516 125 H CA -0.255 55.818 56.048 0.041 0.000 1.480 125 H CB 1.453 31.243 29.762 0.046 0.000 1.847 125 H HN 0.331 nan 8.280 nan 0.000 0.806 126 D N -0.045 120.531 120.400 0.293 0.000 2.344 126 D HA 0.191 4.831 4.640 -0.000 0.000 0.242 126 D C 0.663 177.070 176.300 0.179 0.000 1.159 126 D CA 1.047 55.151 54.000 0.173 0.000 0.859 126 D CB -0.297 40.553 40.800 0.082 0.000 0.925 126 D HN 0.831 nan 8.370 nan 0.000 0.510 127 G N 0.364 109.380 108.800 0.359 0.000 2.777 127 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 127 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 127 G C 0.386 175.299 174.900 0.022 0.000 1.177 127 G CA -0.331 44.904 45.100 0.225 0.000 0.775 127 G HN 0.367 nan 8.290 nan 0.000 0.613 128 V N -1.736 118.197 119.914 0.032 0.000 3.170 128 V HA 0.519 4.639 4.120 -0.000 0.000 0.354 128 V C 1.233 177.266 176.094 -0.102 0.000 1.350 128 V CA 0.955 63.216 62.300 -0.066 0.000 1.244 128 V CB 0.019 31.826 31.823 -0.026 0.000 1.222 128 V HN 0.675 nan 8.190 nan 0.000 0.478 129 K N -0.332 119.993 120.400 -0.125 0.000 2.373 129 K HA 0.367 4.687 4.320 -0.000 0.000 0.200 129 K C -0.190 176.075 176.600 -0.558 0.000 1.054 129 K CA -0.085 56.014 56.287 -0.313 0.000 1.065 129 K CB 0.437 32.739 32.500 -0.330 0.000 0.886 129 K HN 0.591 nan 8.250 nan 0.000 0.546 130 H N 0.010 119.044 119.070 -0.060 0.000 2.961 130 H HA 0.277 4.833 4.556 -0.000 0.000 0.371 130 H C -2.698 172.584 175.328 -0.078 0.000 1.190 130 H CA -1.988 54.022 56.048 -0.063 0.000 1.138 130 H CB 2.155 31.889 29.762 -0.047 0.000 1.816 130 H HN -0.126 nan 8.280 nan 0.000 0.551 131 P HA 0.059 nan 4.420 nan 0.000 0.277 131 P C 0.996 178.255 177.300 -0.069 0.000 1.271 131 P CA -0.407 62.675 63.100 -0.030 0.000 0.795 131 P CB 1.616 33.296 31.700 -0.033 0.000 1.101 132 V N 1.199 121.015 119.914 -0.163 0.000 2.255 132 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 132 V C 2.462 178.464 176.094 -0.152 0.000 1.051 132 V CA 2.170 64.330 62.300 -0.234 0.000 1.018 132 V CB -1.285 30.282 31.823 -0.426 0.000 0.641 132 V HN 0.615 nan 8.190 nan 0.000 0.445 133 K N -0.286 120.039 120.400 -0.124 0.000 2.360 133 K HA -0.166 4.154 4.320 -0.000 0.000 0.201 133 K C 1.604 178.158 176.600 -0.077 0.000 1.046 133 K CA 1.263 57.495 56.287 -0.091 0.000 0.940 133 K CB -0.117 32.341 32.500 -0.071 0.000 0.748 133 K HN 0.605 nan 8.250 nan 0.000 0.465 134 E N -0.816 119.340 120.200 -0.073 0.000 2.476 134 E HA 0.074 4.424 4.350 -0.000 0.000 0.196 134 E C 0.631 177.158 176.600 -0.121 0.000 1.029 134 E CA 0.221 56.564 56.400 -0.095 0.000 0.896 134 E CB 0.982 30.635 29.700 -0.079 0.000 1.012 134 E HN 0.437 nan 8.360 nan 0.000 0.475 135 G N 1.196 109.943 108.800 -0.087 0.000 2.176 135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 135 G C 0.625 175.508 174.900 -0.029 0.000 0.986 135 G CA -0.212 44.846 45.100 -0.071 0.000 0.643 135 G HN 0.473 nan 8.290 nan 0.000 0.522 136 G N -0.899 107.898 108.800 -0.005 0.000 2.546 136 G HA2 0.471 4.431 3.960 -0.000 0.000 0.239 136 G HA3 0.471 4.431 3.960 -0.000 0.000 0.239 136 G C 0.601 175.488 174.900 -0.021 0.000 1.476 136 G CA 1.065 46.186 45.100 0.034 0.000 1.064 136 G HN 0.631 nan 8.290 nan 0.000 0.561 137 Q N -1.940 117.840 119.800 -0.033 0.000 2.081 137 Q HA 0.305 4.645 4.340 -0.000 0.000 0.220 137 Q C 0.273 176.342 176.000 0.115 0.000 0.775 137 Q CA -0.096 55.718 55.803 0.018 0.000 0.983 137 Q CB 0.201 28.870 28.738 -0.115 0.000 1.188 137 Q HN 0.427 nan 8.270 nan 0.000 0.458 138 L N 0.189 121.415 121.223 0.005 0.000 2.418 138 L HA 0.735 5.075 4.340 -0.000 0.000 0.265 138 L C 0.911 177.796 176.870 0.024 0.000 1.143 138 L CA 0.023 54.875 54.840 0.021 0.000 0.809 138 L CB 0.764 42.791 42.059 -0.053 0.000 1.124 138 L HN 0.273 nan 8.230 nan 0.000 0.456 139 G N 1.301 110.158 108.800 0.094 0.000 2.698 139 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.225 139 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.225 139 G C -0.559 174.122 174.900 -0.364 0.000 1.345 139 G CA -0.425 44.708 45.100 0.054 0.000 0.871 139 G HN 0.811 nan 8.290 nan 0.000 0.540 140 K N 0.478 120.376 120.400 -0.837 0.000 2.489 140 K HA 0.259 4.579 4.320 -0.000 0.000 0.278 140 K C 0.371 176.644 176.600 -0.545 0.000 1.000 140 K CA 0.254 55.755 56.287 -1.311 0.000 1.012 140 K CB 0.001 32.045 32.500 -0.760 0.000 0.903 140 K HN 0.595 nan 8.250 nan 0.000 0.485 141 H N 1.683 120.401 119.070 -0.587 0.000 2.737 141 H HA 0.137 4.693 4.556 -0.000 0.000 0.358 141 H C -0.793 174.419 175.328 -0.194 0.000 1.187 141 H CA -0.986 54.885 56.048 -0.294 0.000 1.221 141 H CB 1.692 31.324 29.762 -0.216 0.000 1.799 141 H HN 0.658 nan 8.280 nan 0.000 0.568 142 D N -0.149 120.252 120.400 0.002 0.000 2.313 142 D HA 0.044 4.684 4.640 -0.000 0.000 0.247 142 D C 0.839 177.159 176.300 0.033 0.000 1.094 142 D CA 0.064 54.063 54.000 -0.002 0.000 0.925 142 D CB 1.437 42.230 40.800 -0.012 0.000 1.188 142 D HN 0.415 nan 8.370 nan 0.000 0.430 143 T N 1.237 115.809 114.554 0.031 0.000 2.759 143 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 143 T C 1.557 176.276 174.700 0.032 0.000 1.042 143 T CA 1.434 63.557 62.100 0.037 0.000 1.140 143 T CB -0.034 68.856 68.868 0.036 0.000 0.864 143 T HN 0.542 nan 8.240 nan 0.000 0.455 144 E N 0.297 120.514 120.200 0.027 0.000 2.152 144 E HA -0.051 4.298 4.350 -0.000 0.000 0.192 144 E C 2.435 179.058 176.600 0.038 0.000 0.983 144 E CA 0.942 57.357 56.400 0.025 0.000 0.818 144 E CB -0.369 29.342 29.700 0.017 0.000 0.758 144 E HN 0.508 nan 8.360 nan 0.000 0.467 145 G N 1.591 110.425 108.800 0.056 0.000 2.402 145 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 145 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 145 G C 1.582 176.558 174.900 0.127 0.000 1.162 145 G CA 0.372 45.542 45.100 0.117 0.000 0.777 145 G HN 0.217 nan 8.290 nan 0.000 0.539 146 I N 1.720 122.329 120.570 0.065 0.000 2.226 146 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 146 I C 2.103 178.205 176.117 -0.024 0.000 1.100 146 I CA 1.270 62.542 61.300 -0.047 0.000 1.374 146 I CB -0.580 37.402 38.000 -0.030 0.000 1.057 146 I HN 0.125 nan 8.210 nan 0.000 0.413 147 D N 0.637 121.041 120.400 0.007 0.000 2.144 147 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 147 D C 1.775 178.082 176.300 0.011 0.000 0.984 147 D CA 1.027 55.032 54.000 0.009 0.000 0.834 147 D CB -0.274 40.535 40.800 0.015 0.000 0.955 147 D HN 0.351 nan 8.370 nan 0.000 0.465 148 D N 0.392 120.805 120.400 0.023 0.000 2.104 148 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 148 D C 2.221 178.537 176.300 0.027 0.000 0.994 148 D CA 0.516 54.534 54.000 0.029 0.000 0.830 148 D CB -0.207 40.619 40.800 0.044 0.000 0.959 148 D HN 0.132 nan 8.370 nan 0.000 0.452 149 L N 1.032 122.265 121.223 0.017 0.000 1.988 149 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 149 L C 2.444 179.319 176.870 0.009 0.000 1.071 149 L CA 1.348 56.194 54.840 0.009 0.000 0.744 149 L CB -0.757 41.266 42.059 -0.060 0.000 0.893 149 L HN -0.005 nan 8.230 nan 0.000 0.433 150 L N -0.717 120.499 121.223 -0.011 0.000 2.129 150 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 150 L C 2.457 179.332 176.870 0.008 0.000 1.087 150 L CA 1.572 56.412 54.840 -0.001 0.000 0.757 150 L CB -0.567 41.487 42.059 -0.008 0.000 0.896 150 L HN 0.416 nan 8.230 nan 0.000 0.434 151 E N -0.310 119.895 120.200 0.008 0.000 2.158 151 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 151 E C 2.242 178.846 176.600 0.007 0.000 0.982 151 E CA 0.855 57.258 56.400 0.005 0.000 0.823 151 E CB -0.043 29.660 29.700 0.005 0.000 0.766 151 E HN 0.467 nan 8.360 nan 0.000 0.468 152 A N 0.353 123.186 122.820 0.021 0.000 2.066 152 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 152 A C 1.764 179.377 177.584 0.048 0.000 1.157 152 A CA 0.845 52.900 52.037 0.031 0.000 0.670 152 A CB -0.104 18.924 19.000 0.047 0.000 0.804 152 A HN 0.151 nan 8.150 nan 0.000 0.453 153 M N 0.336 119.969 119.600 0.055 0.000 2.475 153 M HA 0.140 4.620 4.480 -0.000 0.000 0.283 153 M C 0.806 177.141 176.300 0.057 0.000 1.165 153 M CA -0.312 55.043 55.300 0.092 0.000 0.976 153 M CB 0.023 32.682 32.600 0.097 0.000 1.428 153 M HN 0.469 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.504 120.500 0.007 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 154 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535