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 1gke_1_D DATA FIRST_RESID 8 DATA SEQUENCE SKCPLMVKVL DAVRGSPAVD VAVKVFKKTA DGSWEPFASG KTAESGELHG DATA SEQUENCE LTTDEKFTEG VYRVELDTKS YWKALGISPF HEYAEVVFTA NDSGHRHYTI DATA SEQUENCE AALLSPYSYS TTAVVSNPQN 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.447 174.600 -0.256 0.000 1.055 8 S CA 0.000 58.114 58.200 -0.144 0.000 1.107 8 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 9 K N 2.176 122.493 120.400 -0.138 0.000 3.358 9 K HA 0.477 4.796 4.320 -0.000 0.000 0.297 9 K C -0.793 175.728 176.600 -0.131 0.000 1.064 9 K CA 0.004 56.238 56.287 -0.089 0.000 1.144 9 K CB -0.911 31.568 32.500 -0.034 0.000 1.289 9 K HN 0.554 nan 8.250 nan 0.000 0.372 10 C N 0.553 119.676 119.300 -0.295 0.000 2.599 10 C HA 0.461 4.921 4.460 -0.000 0.000 0.354 10 C C -1.957 172.832 174.990 -0.334 0.000 1.092 10 C CA -1.816 57.076 59.018 -0.210 0.000 1.280 10 C CB 1.336 29.010 27.740 -0.110 0.000 1.829 10 C HN 0.394 nan 8.230 nan 0.000 0.454 11 P HA 0.039 nan 4.420 nan 0.000 0.217 11 P C -0.275 176.928 177.300 -0.162 0.000 1.151 11 P CA 0.760 63.889 63.100 0.047 0.000 0.828 11 P CB 0.199 31.942 31.700 0.071 0.000 0.788 12 L N -0.861 120.196 121.223 -0.277 0.000 2.406 12 L HA 0.528 4.868 4.340 -0.000 0.000 0.272 12 L C -1.127 175.645 176.870 -0.163 0.000 0.980 12 L CA -0.858 53.811 54.840 -0.284 0.000 0.831 12 L CB 1.081 42.850 42.059 -0.483 0.000 1.253 12 L HN -0.220 nan 8.230 nan 0.000 0.406 13 M N 4.690 124.214 119.600 -0.126 0.000 2.644 13 M HA 0.781 5.261 4.480 -0.000 0.000 0.304 13 M C -1.179 175.049 176.300 -0.119 0.000 1.215 13 M CA -0.828 54.398 55.300 -0.123 0.000 0.871 13 M CB 2.555 35.098 32.600 -0.095 0.000 1.740 13 M HN 0.214 nan 8.290 nan 0.000 0.464 14 V N 1.343 121.175 119.914 -0.137 0.000 2.577 14 V HA 0.523 4.642 4.120 -0.000 0.000 0.303 14 V C -0.943 175.074 176.094 -0.128 0.000 1.042 14 V CA -0.785 61.447 62.300 -0.114 0.000 0.872 14 V CB 2.021 33.785 31.823 -0.098 0.000 0.998 14 V HN 0.781 nan 8.190 nan 0.000 0.423 15 K N 4.083 124.424 120.400 -0.099 0.000 2.483 15 K HA 0.721 5.041 4.320 -0.000 0.000 0.256 15 K C -1.365 175.187 176.600 -0.079 0.000 0.961 15 K CA -0.394 55.837 56.287 -0.094 0.000 0.873 15 K CB 1.720 34.179 32.500 -0.069 0.000 1.107 15 K HN 0.523 nan 8.250 nan 0.000 0.432 16 V N 5.481 125.332 119.914 -0.106 0.000 2.532 16 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 16 V C -0.191 175.841 176.094 -0.103 0.000 1.041 16 V CA -0.889 61.344 62.300 -0.112 0.000 0.926 16 V CB 1.297 33.007 31.823 -0.189 0.000 0.992 16 V HN 0.666 nan 8.190 nan 0.000 0.457 17 L N 2.516 123.704 121.223 -0.057 0.000 2.333 17 L HA 0.654 4.994 4.340 -0.000 0.000 0.263 17 L C -0.809 176.072 176.870 0.019 0.000 1.014 17 L CA -0.550 54.278 54.840 -0.020 0.000 0.820 17 L CB 2.141 44.212 42.059 0.020 0.000 1.352 17 L HN 0.542 nan 8.230 nan 0.000 0.421 18 D N 0.565 120.998 120.400 0.055 0.000 2.453 18 D HA 0.439 5.079 4.640 -0.000 0.000 0.238 18 D C 0.472 176.896 176.300 0.207 0.000 1.088 18 D CA -0.346 53.743 54.000 0.149 0.000 0.854 18 D CB 2.139 43.007 40.800 0.114 0.000 1.076 18 D HN 0.587 nan 8.370 nan 0.000 0.533 19 A N 3.261 126.250 122.820 0.281 0.000 2.015 19 A HA -0.051 4.268 4.320 -0.000 0.000 0.219 19 A C 2.028 179.742 177.584 0.217 0.000 1.163 19 A CA 0.918 53.087 52.037 0.219 0.000 0.646 19 A CB -0.112 19.008 19.000 0.200 0.000 0.806 19 A HN 0.482 nan 8.150 nan 0.000 0.448 20 V N -0.376 119.735 119.914 0.328 0.000 2.255 20 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 20 V C 2.593 178.798 176.094 0.184 0.000 1.038 20 V CA 2.148 64.607 62.300 0.264 0.000 1.008 20 V CB -0.623 31.438 31.823 0.396 0.000 0.645 20 V HN 0.574 nan 8.190 nan 0.000 0.449 21 R N -0.405 120.205 120.500 0.184 0.000 2.189 21 R HA 0.026 4.366 4.340 -0.000 0.000 0.218 21 R C 1.626 177.977 176.300 0.085 0.000 1.074 21 R CA 0.840 57.008 56.100 0.112 0.000 0.991 21 R CB -0.105 30.248 30.300 0.088 0.000 0.883 21 R HN 0.662 nan 8.270 nan 0.000 0.457 22 G N 0.485 109.340 108.800 0.092 0.000 2.143 22 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 22 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 22 G C -0.175 174.756 174.900 0.050 0.000 0.991 22 G CA 0.540 45.680 45.100 0.067 0.000 0.689 22 G HN 0.515 nan 8.290 nan 0.000 0.522 23 S N -0.783 114.948 115.700 0.051 0.000 2.627 23 S HA 0.877 5.347 4.470 -0.000 0.000 0.283 23 S C -2.742 171.874 174.600 0.025 0.000 1.127 23 S CA -1.260 56.959 58.200 0.033 0.000 0.863 23 S CB 3.314 66.533 63.200 0.031 0.000 1.121 23 S HN 0.272 nan 8.310 nan 0.000 0.479 24 P HA 0.230 nan 4.420 nan 0.000 0.269 24 P C -0.637 176.631 177.300 -0.053 0.000 1.209 24 P CA -0.090 62.993 63.100 -0.029 0.000 0.776 24 P CB 0.322 32.000 31.700 -0.037 0.000 0.876 25 A N 3.637 126.373 122.820 -0.140 0.000 2.457 25 A HA 0.322 4.642 4.320 -0.000 0.000 0.298 25 A C 0.447 177.848 177.584 -0.305 0.000 1.288 25 A CA -0.384 51.463 52.037 -0.318 0.000 0.956 25 A CB -0.769 17.835 19.000 -0.660 0.000 1.135 25 A HN 0.366 nan 8.150 nan 0.000 0.535 26 V N 2.621 122.460 119.914 -0.124 0.000 2.834 26 V HA 0.159 4.278 4.120 -0.000 0.000 0.301 26 V C 0.609 176.658 176.094 -0.074 0.000 1.066 26 V CA -0.078 62.175 62.300 -0.078 0.000 1.052 26 V CB 0.637 32.455 31.823 -0.009 0.000 1.021 26 V HN 0.987 nan 8.190 nan 0.000 0.480 27 D N 1.228 121.583 120.400 -0.075 0.000 2.740 27 D HA -0.145 4.495 4.640 -0.000 0.000 0.231 27 D C -0.496 175.755 176.300 -0.081 0.000 1.194 27 D CA 0.680 54.647 54.000 -0.055 0.000 0.673 27 D CB -0.600 40.199 40.800 -0.003 0.000 0.995 27 D HN 0.282 nan 8.370 nan 0.000 0.411 28 V N 0.739 120.537 119.914 -0.193 0.000 2.328 28 V HA 0.590 4.709 4.120 -0.000 0.000 0.278 28 V C 0.732 176.740 176.094 -0.142 0.000 1.021 28 V CA -0.574 61.584 62.300 -0.238 0.000 0.838 28 V CB 1.547 33.099 31.823 -0.450 0.000 0.999 28 V HN 0.434 nan 8.190 nan 0.000 0.447 29 A N 6.144 128.913 122.820 -0.085 0.000 2.476 29 A HA 0.501 4.821 4.320 -0.000 0.000 0.275 29 A C -0.066 177.473 177.584 -0.074 0.000 1.133 29 A CA 0.011 52.006 52.037 -0.069 0.000 0.797 29 A CB -0.036 18.939 19.000 -0.042 0.000 1.081 29 A HN 0.646 nan 8.150 nan 0.000 0.510 30 V N 2.975 122.838 119.914 -0.085 0.000 2.617 30 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 30 V C 0.185 176.221 176.094 -0.097 0.000 1.048 30 V CA -0.533 61.718 62.300 -0.081 0.000 0.964 30 V CB 1.649 33.424 31.823 -0.080 0.000 1.004 30 V HN 0.868 nan 8.190 nan 0.000 0.466 31 K N 3.402 123.737 120.400 -0.109 0.000 2.656 31 K HA 0.493 4.813 4.320 -0.000 0.000 0.241 31 K C -1.412 175.007 176.600 -0.300 0.000 0.967 31 K CA -0.301 55.844 56.287 -0.237 0.000 0.946 31 K CB 1.352 33.709 32.500 -0.238 0.000 1.164 31 K HN 0.410 nan 8.250 nan 0.000 0.459 32 V N 5.520 125.298 119.914 -0.227 0.000 2.432 32 V HA 0.517 4.637 4.120 -0.000 0.000 0.275 32 V C -0.226 175.817 176.094 -0.086 0.000 1.043 32 V CA -0.382 61.908 62.300 -0.017 0.000 0.925 32 V CB 0.114 32.069 31.823 0.219 0.000 0.985 32 V HN 0.512 nan 8.190 nan 0.000 0.466 33 F N 2.986 123.072 119.950 0.226 0.000 2.523 33 F HA 0.674 5.201 4.527 -0.000 0.000 0.329 33 F C 0.218 176.204 175.800 0.310 0.000 1.061 33 F CA -0.835 57.334 58.000 0.283 0.000 0.967 33 F CB 1.847 40.974 39.000 0.210 0.000 1.218 33 F HN 0.292 nan 8.300 nan 0.000 0.480 34 K N 1.878 122.551 120.400 0.454 0.000 2.471 34 K HA 0.269 4.589 4.320 -0.000 0.000 0.252 34 K C -1.038 175.521 176.600 -0.069 0.000 0.938 34 K CA -0.812 55.461 56.287 -0.023 0.000 0.796 34 K CB 1.505 33.787 32.500 -0.364 0.000 1.161 34 K HN 0.587 nan 8.250 nan 0.000 0.425 35 K N 3.153 123.270 120.400 -0.472 0.000 2.383 35 K HA 0.048 4.368 4.320 -0.000 0.000 0.286 35 K C -0.081 176.179 176.600 -0.568 0.000 1.051 35 K CA 0.063 55.739 56.287 -1.019 0.000 0.974 35 K CB 0.485 32.084 32.500 -1.501 0.000 0.968 35 K HN 0.731 nan 8.250 nan 0.000 0.475 36 T N 1.082 115.380 114.554 -0.427 0.000 2.689 36 T HA 0.162 4.512 4.350 -0.000 0.000 0.308 36 T C 1.405 175.941 174.700 -0.273 0.000 1.021 36 T CA -0.243 61.697 62.100 -0.267 0.000 0.973 36 T CB 0.904 69.669 68.868 -0.171 0.000 1.113 36 T HN 0.552 nan 8.240 nan 0.000 0.522 37 A N 0.194 122.901 122.820 -0.188 0.000 2.014 37 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 37 A C 1.893 179.386 177.584 -0.153 0.000 1.163 37 A CA 1.519 53.459 52.037 -0.163 0.000 0.652 37 A CB -1.209 17.721 19.000 -0.116 0.000 0.808 37 A HN 1.017 nan 8.150 nan 0.000 0.449 38 D N -2.708 117.605 120.400 -0.145 0.000 2.312 38 D HA 0.244 4.884 4.640 -0.000 0.000 0.211 38 D C 1.220 177.428 176.300 -0.154 0.000 0.964 38 D CA 1.423 55.349 54.000 -0.124 0.000 0.877 38 D CB -0.082 40.660 40.800 -0.097 0.000 0.924 38 D HN 0.602 nan 8.370 nan 0.000 0.515 39 G N -0.460 108.199 108.800 -0.234 0.000 2.231 39 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.206 39 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.206 39 G C 0.502 175.150 174.900 -0.419 0.000 0.996 39 G CA 0.203 45.129 45.100 -0.290 0.000 0.645 39 G HN 0.788 nan 8.290 nan 0.000 0.498 40 S N -0.795 114.690 115.700 -0.357 0.000 2.671 40 S HA 0.618 5.088 4.470 -0.000 0.000 0.272 40 S C -0.273 173.981 174.600 -0.576 0.000 1.174 40 S CA -0.293 57.701 58.200 -0.344 0.000 1.004 40 S CB 0.868 63.999 63.200 -0.115 0.000 1.077 40 S HN 0.539 nan 8.310 nan 0.000 0.553 41 W N 0.995 122.252 121.300 -0.071 0.000 2.296 41 W HA 0.399 5.059 4.660 -0.000 0.000 0.333 41 W C 0.315 176.898 176.519 0.106 0.000 0.931 41 W CA -0.542 56.778 57.345 -0.041 0.000 1.538 41 W CB 0.260 29.596 29.460 -0.207 0.000 1.417 41 W HN 0.722 nan 8.180 nan 0.000 0.380 42 E N 3.881 124.220 120.200 0.232 0.000 2.344 42 E HA 0.135 4.484 4.350 -0.000 0.000 0.270 42 E C -1.977 174.841 176.600 0.364 0.000 1.021 42 E CA -1.982 54.561 56.400 0.238 0.000 0.887 42 E CB 0.966 30.733 29.700 0.112 0.000 0.997 42 E HN -0.022 nan 8.360 nan 0.000 0.429 43 P HA -0.120 nan 4.420 nan 0.000 0.261 43 P C -0.842 176.586 177.300 0.212 0.000 1.165 43 P CA 0.572 63.779 63.100 0.178 0.000 0.759 43 P CB 0.202 31.954 31.700 0.087 0.000 0.772 44 F N 3.699 123.630 119.950 -0.032 0.000 2.532 44 F HA 0.549 5.076 4.527 -0.000 0.000 0.276 44 F C 0.487 176.294 175.800 0.012 0.000 0.911 44 F CA 0.720 58.752 58.000 0.053 0.000 1.196 44 F CB 0.057 39.167 39.000 0.183 0.000 1.087 44 F HN 0.342 nan 8.300 nan 0.000 0.775 45 A N -0.640 122.151 122.820 -0.048 0.000 2.569 45 A HA 0.715 5.035 4.320 -0.000 0.000 0.290 45 A C -1.131 176.376 177.584 -0.129 0.000 1.136 45 A CA 0.023 51.970 52.037 -0.150 0.000 0.710 45 A CB 1.177 20.118 19.000 -0.097 0.000 1.303 45 A HN 0.291 nan 8.150 nan 0.000 0.413 46 S N -0.706 114.920 115.700 -0.124 0.000 2.546 46 S HA 0.589 5.059 4.470 -0.000 0.000 0.303 46 S C -0.432 174.108 174.600 -0.099 0.000 1.067 46 S CA 0.486 58.609 58.200 -0.128 0.000 0.944 46 S CB 0.283 63.394 63.200 -0.148 0.000 1.155 46 S HN 2.453 nan 8.310 nan 0.000 0.449 47 G N 2.770 111.514 108.800 -0.093 0.000 2.815 47 G HA2 0.809 4.769 3.960 -0.000 0.000 0.305 47 G HA3 0.809 4.769 3.960 -0.000 0.000 0.305 47 G C -1.784 173.067 174.900 -0.082 0.000 1.277 47 G CA -0.760 44.290 45.100 -0.082 0.000 0.795 47 G HN 0.941 nan 8.290 nan 0.000 0.528 48 K N -0.920 119.430 120.400 -0.083 0.000 2.523 48 K HA 0.581 4.901 4.320 -0.000 0.000 0.257 48 K C -0.387 176.152 176.600 -0.102 0.000 0.932 48 K CA -0.577 55.657 56.287 -0.088 0.000 0.812 48 K CB 1.642 34.102 32.500 -0.067 0.000 1.326 48 K HN 0.793 nan 8.250 nan 0.000 0.433 49 T N 0.215 114.693 114.554 -0.128 0.000 2.905 49 T HA 0.228 4.578 4.350 -0.000 0.000 0.299 49 T C 0.631 175.267 174.700 -0.106 0.000 1.024 49 T CA -0.174 61.843 62.100 -0.138 0.000 1.151 49 T CB 0.397 69.161 68.868 -0.174 0.000 0.987 49 T HN 0.702 nan 8.240 nan 0.000 0.535 50 A N 2.513 125.272 122.820 -0.102 0.000 2.313 50 A HA 0.370 4.690 4.320 -0.000 0.000 0.261 50 A C 1.450 179.001 177.584 -0.056 0.000 1.090 50 A CA -0.162 51.836 52.037 -0.064 0.000 0.807 50 A CB -0.200 18.772 19.000 -0.047 0.000 1.055 50 A HN 1.067 nan 8.150 nan 0.000 0.492 51 E N 0.495 120.676 120.200 -0.032 0.000 2.113 51 E HA -0.287 4.063 4.350 -0.000 0.000 0.210 51 E C 2.006 178.589 176.600 -0.029 0.000 1.040 51 E CA 2.794 59.179 56.400 -0.024 0.000 0.847 51 E CB -0.218 29.476 29.700 -0.010 0.000 0.755 51 E HN 0.840 nan 8.360 nan 0.000 0.459 52 S N -1.392 114.294 115.700 -0.023 0.000 2.528 52 S HA -0.057 4.413 4.470 -0.000 0.000 0.244 52 S C 1.670 176.241 174.600 -0.048 0.000 0.982 52 S CA 0.893 59.081 58.200 -0.021 0.000 0.953 52 S CB -0.270 62.933 63.200 0.005 0.000 0.754 52 S HN 0.652 nan 8.310 nan 0.000 0.529 53 G N 1.075 109.829 108.800 -0.077 0.000 2.159 53 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 53 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 53 G C -0.164 174.657 174.900 -0.131 0.000 0.977 53 G CA 0.351 45.386 45.100 -0.109 0.000 0.652 53 G HN 0.914 nan 8.290 nan 0.000 0.531 54 E N -0.823 119.287 120.200 -0.149 0.000 2.334 54 E HA 0.860 5.210 4.350 -0.000 0.000 0.256 54 E C -0.750 175.644 176.600 -0.344 0.000 0.958 54 E CA -1.356 54.906 56.400 -0.231 0.000 0.821 54 E CB 1.745 31.303 29.700 -0.237 0.000 1.269 54 E HN 0.332 nan 8.360 nan 0.000 0.413 55 L N 1.169 122.118 121.223 -0.455 0.000 2.528 55 L HA 0.301 4.641 4.340 -0.000 0.000 0.267 55 L C -0.564 176.024 176.870 -0.470 0.000 0.961 55 L CA -0.362 54.217 54.840 -0.435 0.000 0.866 55 L CB 1.715 43.638 42.059 -0.227 0.000 1.248 55 L HN 0.696 nan 8.230 nan 0.000 0.404 56 H N 1.813 120.838 119.070 -0.074 0.000 2.300 56 H HA 0.108 4.664 4.556 -0.000 0.000 0.322 56 H C 1.780 177.059 175.328 -0.082 0.000 1.088 56 H CA 0.528 56.527 56.048 -0.083 0.000 1.532 56 H CB -0.006 29.711 29.762 -0.076 0.000 1.488 56 H HN 0.693 nan 8.280 nan 0.000 0.607 57 G N 1.575 110.420 108.800 0.075 0.000 2.975 57 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.201 57 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.201 57 G C 1.137 176.013 174.900 -0.040 0.000 1.191 57 G CA 0.280 45.384 45.100 0.006 0.000 0.913 57 G HN 0.214 nan 8.290 nan 0.000 0.505 58 L N -0.961 120.227 121.223 -0.058 0.000 2.043 58 L HA -0.011 4.329 4.340 -0.000 0.000 0.212 58 L C 1.655 178.460 176.870 -0.108 0.000 1.075 58 L CA 1.596 56.387 54.840 -0.082 0.000 0.752 58 L CB -0.209 41.807 42.059 -0.072 0.000 0.891 58 L HN 0.389 nan 8.230 nan 0.000 0.432 59 T N -2.257 112.251 114.554 -0.077 0.000 2.792 59 T HA 0.335 4.685 4.350 -0.000 0.000 0.303 59 T C -0.636 174.064 174.700 0.000 0.000 1.310 59 T CA -0.335 61.724 62.100 -0.069 0.000 1.007 59 T CB 1.652 70.498 68.868 -0.037 0.000 1.335 59 T HN 0.182 nan 8.240 nan 0.000 0.504 60 T N -0.163 114.414 114.554 0.037 0.000 2.934 60 T HA 0.388 4.738 4.350 -0.000 0.000 0.283 60 T C 0.764 175.551 174.700 0.146 0.000 1.005 60 T CA -0.528 61.613 62.100 0.068 0.000 1.041 60 T CB 1.056 69.956 68.868 0.054 0.000 1.042 60 T HN 0.555 nan 8.240 nan 0.000 0.505 61 D N 0.433 120.920 120.400 0.146 0.000 2.411 61 D HA -0.057 4.583 4.640 -0.000 0.000 0.226 61 D C 1.116 177.544 176.300 0.214 0.000 0.988 61 D CA 0.896 55.022 54.000 0.209 0.000 0.938 61 D CB 0.362 41.271 40.800 0.183 0.000 0.883 61 D HN 0.752 nan 8.370 nan 0.000 0.525 62 E N -0.829 119.481 120.200 0.184 0.000 2.421 62 E HA 0.062 4.412 4.350 -0.000 0.000 0.209 62 E C 1.652 178.366 176.600 0.189 0.000 0.871 62 E CA -0.123 56.373 56.400 0.160 0.000 1.064 62 E CB 0.415 30.179 29.700 0.107 0.000 1.075 62 E HN 0.036 nan 8.360 nan 0.000 0.513 63 K N 0.696 121.227 120.400 0.218 0.000 2.228 63 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 63 K C 0.607 177.500 176.600 0.488 0.000 1.051 63 K CA 0.397 56.840 56.287 0.260 0.000 0.960 63 K CB 0.035 32.623 32.500 0.147 0.000 0.743 63 K HN -0.016 nan 8.250 nan 0.000 0.458 64 F N 3.905 124.073 119.950 0.363 0.000 2.662 64 F HA -0.005 4.521 4.527 -0.000 0.000 0.365 64 F C 0.402 176.412 175.800 0.351 0.000 1.222 64 F CA -0.506 57.769 58.000 0.459 0.000 1.315 64 F CB -1.141 38.047 39.000 0.314 0.000 1.711 64 F HN -0.078 nan 8.300 nan 0.000 0.651 65 T N -0.345 114.278 114.554 0.115 0.000 2.748 65 T HA 0.072 4.422 4.350 -0.000 0.000 0.304 65 T C 0.204 174.777 174.700 -0.211 0.000 1.041 65 T CA -0.865 61.205 62.100 -0.050 0.000 1.033 65 T CB 0.707 69.572 68.868 -0.004 0.000 0.995 65 T HN 0.580 nan 8.240 nan 0.000 0.536 66 E N 0.090 120.196 120.200 -0.157 0.000 2.417 66 E HA 0.436 4.786 4.350 -0.000 0.000 0.261 66 E C 0.326 176.803 176.600 -0.204 0.000 1.000 66 E CA 0.297 56.608 56.400 -0.148 0.000 0.919 66 E CB -0.580 29.074 29.700 -0.076 0.000 0.955 66 E HN 1.027 nan 8.360 nan 0.000 0.455 67 G N 1.863 110.526 108.800 -0.228 0.000 2.316 67 G HA2 0.179 4.139 3.960 -0.000 0.000 0.296 67 G HA3 0.179 4.139 3.960 -0.000 0.000 0.296 67 G C -1.590 173.081 174.900 -0.381 0.000 1.399 67 G CA -0.489 44.394 45.100 -0.363 0.000 0.833 67 G HN 0.551 nan 8.290 nan 0.000 0.565 68 V N 0.044 119.726 119.914 -0.385 0.000 2.567 68 V HA 0.818 4.938 4.120 -0.000 0.000 0.289 68 V C -0.824 175.044 176.094 -0.377 0.000 1.049 68 V CA -0.421 61.734 62.300 -0.241 0.000 0.969 68 V CB 0.903 32.680 31.823 -0.077 0.000 0.995 68 V HN 0.656 nan 8.190 nan 0.000 0.471 69 Y N 4.587 124.632 120.300 -0.425 0.000 2.633 69 Y HA 0.695 5.245 4.550 -0.000 0.000 0.339 69 Y C 0.176 175.916 175.900 -0.267 0.000 1.045 69 Y CA -0.940 56.935 58.100 -0.375 0.000 1.098 69 Y CB 1.741 39.712 38.460 -0.814 0.000 1.296 69 Y HN 0.480 nan 8.280 nan 0.000 0.494 70 R N 1.335 121.883 120.500 0.081 0.000 2.502 70 R HA 0.670 5.010 4.340 -0.000 0.000 0.298 70 R C -2.318 174.059 176.300 0.129 0.000 1.018 70 R CA -0.469 55.585 56.100 -0.076 0.000 0.899 70 R CB 1.319 31.269 30.300 -0.584 0.000 1.181 70 R HN 0.561 nan 8.270 nan 0.000 0.444 71 V N 3.725 123.734 119.914 0.158 0.000 2.472 71 V HA 0.412 4.532 4.120 -0.000 0.000 0.290 71 V C -0.213 175.929 176.094 0.080 0.000 1.037 71 V CA -0.486 61.909 62.300 0.159 0.000 0.908 71 V CB 1.598 33.549 31.823 0.214 0.000 0.985 71 V HN 0.759 nan 8.190 nan 0.000 0.454 72 E N 4.323 124.548 120.200 0.043 0.000 2.274 72 E HA 0.548 4.898 4.350 -0.000 0.000 0.269 72 E C -2.067 174.510 176.600 -0.038 0.000 0.891 72 E CA -0.710 55.672 56.400 -0.028 0.000 0.784 72 E CB 1.786 31.427 29.700 -0.098 0.000 1.225 72 E HN 0.533 nan 8.360 nan 0.000 0.412 73 L N 3.456 124.656 121.223 -0.039 0.000 2.317 73 L HA 0.322 4.662 4.340 -0.000 0.000 0.281 73 L C -0.036 176.827 176.870 -0.012 0.000 1.024 73 L CA -0.694 54.117 54.840 -0.049 0.000 0.810 73 L CB 1.397 43.410 42.059 -0.077 0.000 1.240 73 L HN 0.521 nan 8.230 nan 0.000 0.427 74 D N 0.481 120.876 120.400 -0.009 0.000 2.558 74 D HA 0.063 4.702 4.640 -0.000 0.000 0.221 74 D C 1.222 177.557 176.300 0.060 0.000 1.143 74 D CA 0.025 54.051 54.000 0.043 0.000 1.010 74 D CB 0.560 41.379 40.800 0.031 0.000 1.068 74 D HN 0.691 nan 8.370 nan 0.000 0.511 75 T N -0.077 114.529 114.554 0.088 0.000 2.821 75 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 75 T C 1.849 176.711 174.700 0.269 0.000 1.046 75 T CA 0.470 62.672 62.100 0.170 0.000 1.139 75 T CB -0.098 68.908 68.868 0.231 0.000 0.871 75 T HN 0.184 nan 8.240 nan 0.000 0.454 76 K N 1.220 121.742 120.400 0.203 0.000 2.034 76 K HA -0.121 4.199 4.320 -0.000 0.000 0.214 76 K C 2.539 179.233 176.600 0.156 0.000 1.051 76 K CA 1.855 58.244 56.287 0.170 0.000 0.931 76 K CB -0.496 32.070 32.500 0.110 0.000 0.715 76 K HN 0.387 nan 8.250 nan 0.000 0.446 77 S N -0.225 115.550 115.700 0.125 0.000 2.461 77 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 77 S C 1.447 176.107 174.600 0.099 0.000 1.005 77 S CA 0.333 58.589 58.200 0.093 0.000 0.942 77 S CB -0.252 62.988 63.200 0.066 0.000 0.776 77 S HN 0.337 nan 8.310 nan 0.000 0.514 78 Y N 1.268 121.537 120.300 -0.052 0.000 2.070 78 Y HA -0.148 4.402 4.550 -0.000 0.000 0.279 78 Y C 1.768 177.567 175.900 -0.168 0.000 1.134 78 Y CA 1.132 59.120 58.100 -0.188 0.000 1.113 78 Y CB -0.836 37.395 38.460 -0.381 0.000 0.981 78 Y HN 0.261 nan 8.280 nan 0.000 0.487 79 W N 0.974 122.264 121.300 -0.016 0.000 2.342 79 W HA -0.172 4.488 4.660 -0.000 0.000 0.297 79 W C 2.398 178.841 176.519 -0.127 0.000 1.213 79 W CA 1.251 58.514 57.345 -0.136 0.000 1.251 79 W CB -0.198 29.249 29.460 -0.021 0.000 1.136 79 W HN -0.102 nan 8.180 nan 0.000 0.526 80 K N 0.042 120.531 120.400 0.149 0.000 2.280 80 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 80 K C 1.833 178.442 176.600 0.015 0.000 1.047 80 K CA 1.237 57.568 56.287 0.073 0.000 0.942 80 K CB -0.365 32.173 32.500 0.064 0.000 0.739 80 K HN 0.154 nan 8.250 nan 0.000 0.457 81 A N 0.296 123.094 122.820 -0.037 0.000 2.251 81 A HA 0.092 4.412 4.320 -0.000 0.000 0.209 81 A C 1.538 179.070 177.584 -0.087 0.000 1.187 81 A CA 0.335 52.336 52.037 -0.060 0.000 0.823 81 A CB -0.046 18.912 19.000 -0.070 0.000 0.846 81 A HN 0.163 nan 8.150 nan 0.000 0.486 82 L N -2.417 118.753 121.223 -0.088 0.000 2.858 82 L HA 0.351 4.691 4.340 -0.000 0.000 0.251 82 L C 1.492 178.367 176.870 0.009 0.000 1.149 82 L CA 0.530 55.329 54.840 -0.067 0.000 0.955 82 L CB 0.400 42.382 42.059 -0.128 0.000 1.289 82 L HN 0.432 nan 8.230 nan 0.000 0.542 83 G N 1.184 109.997 108.800 0.022 0.000 2.175 83 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 83 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 83 G C 0.162 175.090 174.900 0.047 0.000 0.982 83 G CA -0.204 44.915 45.100 0.031 0.000 0.641 83 G HN 0.248 nan 8.290 nan 0.000 0.527 84 I N 2.361 122.981 120.570 0.084 0.000 2.321 84 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 84 I C 0.894 177.028 176.117 0.029 0.000 0.998 84 I CA -0.364 60.968 61.300 0.053 0.000 1.227 84 I CB 1.817 39.847 38.000 0.050 0.000 1.368 84 I HN 0.251 nan 8.210 nan 0.000 0.466 85 S N 8.029 123.716 115.700 -0.021 0.000 2.423 85 S HA 0.336 4.806 4.470 -0.000 0.000 0.302 85 S C -1.746 172.751 174.600 -0.173 0.000 1.143 85 S CA -1.092 57.080 58.200 -0.048 0.000 1.080 85 S CB -0.148 63.036 63.200 -0.026 0.000 1.081 85 S HN 0.451 nan 8.310 nan 0.000 0.522 86 P HA 0.168 nan 4.420 nan 0.000 0.277 86 P C 0.365 177.427 177.300 -0.397 0.000 1.276 86 P CA -0.587 62.291 63.100 -0.369 0.000 0.788 86 P CB 0.507 32.131 31.700 -0.127 0.000 1.114 87 F N -0.237 119.297 119.950 -0.693 0.000 2.243 87 F HA 0.117 4.644 4.527 -0.000 0.000 0.287 87 F C 1.135 176.714 175.800 -0.369 0.000 1.067 87 F CA 0.602 58.254 58.000 -0.579 0.000 1.304 87 F CB -0.856 37.733 39.000 -0.685 0.000 1.087 87 F HN 0.252 nan 8.300 nan 0.000 0.513 88 H N 0.285 119.302 119.070 -0.088 0.000 2.732 88 H HA 0.109 4.665 4.556 -0.000 0.000 0.351 88 H C 1.037 176.244 175.328 -0.201 0.000 1.090 88 H CA 0.260 56.209 56.048 -0.165 0.000 1.431 88 H CB 0.997 30.767 29.762 0.015 0.000 1.447 88 H HN 0.085 nan 8.280 nan 0.000 0.582 89 E N 1.689 121.784 120.200 -0.175 0.000 2.152 89 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 89 E C -0.720 175.860 176.600 -0.034 0.000 0.983 89 E CA 1.018 57.313 56.400 -0.176 0.000 0.818 89 E CB 0.269 29.784 29.700 -0.308 0.000 0.758 89 E HN 0.599 nan 8.360 nan 0.000 0.467 90 Y N -3.858 116.445 120.300 0.004 0.000 2.952 90 Y HA 0.665 5.215 4.550 -0.000 0.000 0.346 90 Y C -1.667 174.129 175.900 -0.173 0.000 1.388 90 Y CA -1.642 56.428 58.100 -0.049 0.000 1.097 90 Y CB 0.384 38.820 38.460 -0.040 0.000 1.732 90 Y HN -0.194 nan 8.280 nan 0.000 0.431 91 A N 0.874 123.794 122.820 0.167 0.000 2.357 91 A HA 0.617 4.937 4.320 -0.000 0.000 0.295 91 A C -1.328 176.298 177.584 0.070 0.000 1.121 91 A CA -0.484 51.446 52.037 -0.179 0.000 0.742 91 A CB 1.258 19.914 19.000 -0.574 0.000 1.181 91 A HN 0.711 nan 8.150 nan 0.000 0.454 92 E N 2.091 122.392 120.200 0.169 0.000 2.199 92 E HA 0.629 4.979 4.350 -0.000 0.000 0.269 92 E C -1.706 174.977 176.600 0.138 0.000 0.899 92 E CA -0.542 55.931 56.400 0.122 0.000 0.772 92 E CB 1.837 31.624 29.700 0.145 0.000 1.155 92 E HN 0.367 nan 8.360 nan 0.000 0.408 93 V N 5.080 125.066 119.914 0.121 0.000 2.439 93 V HA 0.186 4.306 4.120 -0.000 0.000 0.277 93 V C -0.540 175.689 176.094 0.225 0.000 1.008 93 V CA -0.789 61.620 62.300 0.182 0.000 0.846 93 V CB 1.389 33.327 31.823 0.191 0.000 1.031 93 V HN 0.487 nan 8.190 nan 0.000 0.441 94 V N 6.153 126.158 119.914 0.151 0.000 2.432 94 V HA 0.646 4.766 4.120 -0.000 0.000 0.275 94 V C -0.231 176.005 176.094 0.238 0.000 1.043 94 V CA -0.343 62.016 62.300 0.099 0.000 0.925 94 V CB 0.811 32.644 31.823 0.015 0.000 0.985 94 V HN 0.747 nan 8.190 nan 0.000 0.466 95 F N 1.283 121.307 119.950 0.124 0.000 2.626 95 F HA 0.806 5.333 4.527 -0.000 0.000 0.311 95 F C -0.235 175.651 175.800 0.143 0.000 1.088 95 F CA -0.926 57.142 58.000 0.113 0.000 0.949 95 F CB 1.463 40.510 39.000 0.078 0.000 1.322 95 F HN 0.244 nan 8.300 nan 0.000 0.461 96 T N 1.743 116.454 114.554 0.261 0.000 2.767 96 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 96 T C 0.216 175.081 174.700 0.275 0.000 0.963 96 T CA -0.189 61.996 62.100 0.141 0.000 1.019 96 T CB 1.296 70.233 68.868 0.115 0.000 0.923 96 T HN 0.890 nan 8.240 nan 0.000 0.468 97 A N 3.734 126.661 122.820 0.178 0.000 3.282 97 A HA 0.240 4.560 4.320 -0.000 0.000 0.287 97 A C 0.872 178.517 177.584 0.100 0.000 1.366 97 A CA -0.642 51.467 52.037 0.120 0.000 1.069 97 A CB -0.530 18.437 19.000 -0.056 0.000 1.109 97 A HN 0.738 nan 8.150 nan 0.000 0.638 98 N N 2.021 120.822 118.700 0.170 0.000 2.416 98 N HA -0.061 4.679 4.740 -0.000 0.000 0.291 98 N C -0.891 174.725 175.510 0.176 0.000 1.257 98 N CA 0.089 53.208 53.050 0.116 0.000 1.043 98 N CB 0.151 38.705 38.487 0.112 0.000 1.441 98 N HN 0.342 nan 8.380 nan 0.000 0.490 99 D N 2.001 122.474 120.400 0.121 0.000 2.551 99 D HA -0.056 4.584 4.640 -0.000 0.000 0.248 99 D C 0.417 176.781 176.300 0.107 0.000 1.238 99 D CA 0.421 54.520 54.000 0.165 0.000 1.236 99 D CB 0.374 41.226 40.800 0.088 0.000 1.133 99 D HN 0.415 nan 8.370 nan 0.000 0.504 100 S N 0.259 116.026 115.700 0.111 0.000 4.150 100 S HA 0.360 4.830 4.470 -0.000 0.000 0.193 100 S C 1.953 176.528 174.600 -0.041 0.000 1.010 100 S CA 0.411 58.631 58.200 0.034 0.000 1.650 100 S CB 0.192 63.414 63.200 0.036 0.000 0.823 100 S HN 0.343 nan 8.310 nan 0.000 0.794 101 G N 0.314 109.031 108.800 -0.139 0.000 2.485 101 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.221 101 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.221 101 G C -0.049 174.510 174.900 -0.568 0.000 1.115 101 G CA 1.162 46.025 45.100 -0.395 0.000 0.751 101 G HN 0.729 nan 8.290 nan 0.000 0.567 102 H N -2.749 116.294 119.070 -0.045 0.000 2.689 102 H HA 0.588 5.144 4.556 -0.000 0.000 0.346 102 H C 0.798 176.054 175.328 -0.119 0.000 1.037 102 H CA -0.932 55.032 56.048 -0.139 0.000 1.234 102 H CB 2.304 31.924 29.762 -0.236 0.000 1.572 102 H HN -0.017 nan 8.280 nan 0.000 0.524 103 R N 0.915 121.394 120.500 -0.035 0.000 2.146 103 R HA 0.126 4.466 4.340 -0.000 0.000 0.206 103 R C -0.466 175.933 176.300 0.164 0.000 1.049 103 R CA 0.690 56.838 56.100 0.079 0.000 1.029 103 R CB 0.164 30.427 30.300 -0.061 0.000 0.949 103 R HN 0.723 nan 8.270 nan 0.000 0.471 104 H N -0.842 118.219 119.070 -0.014 0.000 2.527 104 H HA 0.289 4.845 4.556 -0.000 0.000 0.321 104 H C -1.007 174.162 175.328 -0.266 0.000 1.087 104 H CA -0.651 55.366 56.048 -0.052 0.000 1.337 104 H CB 0.981 30.720 29.762 -0.037 0.000 1.440 104 H HN 0.020 nan 8.280 nan 0.000 0.490 105 Y N 0.883 121.198 120.300 0.025 0.000 2.446 105 Y HA 0.312 4.862 4.550 -0.000 0.000 0.345 105 Y C -0.082 175.724 175.900 -0.157 0.000 0.984 105 Y CA -0.802 57.236 58.100 -0.103 0.000 1.058 105 Y CB 2.341 40.681 38.460 -0.200 0.000 1.220 105 Y HN 0.538 nan 8.280 nan 0.000 0.455 106 T N 4.652 119.195 114.554 -0.019 0.000 2.930 106 T HA 0.479 4.829 4.350 -0.000 0.000 0.313 106 T C -0.512 174.136 174.700 -0.086 0.000 1.019 106 T CA -0.468 61.595 62.100 -0.062 0.000 1.004 106 T CB 0.129 68.964 68.868 -0.054 0.000 0.987 106 T HN 0.385 nan 8.240 nan 0.000 0.456 107 I N 3.377 123.881 120.570 -0.111 0.000 2.291 107 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 107 I C 0.737 176.819 176.117 -0.059 0.000 1.064 107 I CA -0.520 60.717 61.300 -0.104 0.000 1.269 107 I CB 0.655 38.582 38.000 -0.121 0.000 1.418 107 I HN 0.620 nan 8.210 nan 0.000 0.485 108 A N 5.663 128.461 122.820 -0.037 0.000 2.269 108 A HA 0.967 5.286 4.320 -0.000 0.000 0.319 108 A C -0.355 177.237 177.584 0.014 0.000 1.110 108 A CA -0.433 51.592 52.037 -0.020 0.000 0.847 108 A CB 1.354 20.345 19.000 -0.016 0.000 1.161 108 A HN 0.805 nan 8.150 nan 0.000 0.497 109 A N 0.145 122.980 122.820 0.024 0.000 2.547 109 A HA 0.537 4.857 4.320 -0.000 0.000 0.298 109 A C -1.576 176.055 177.584 0.077 0.000 1.062 109 A CA -0.345 51.736 52.037 0.073 0.000 0.748 109 A CB 0.787 19.834 19.000 0.079 0.000 1.288 109 A HN 1.763 nan 8.150 nan 0.000 0.396 110 L N 3.448 124.747 121.223 0.126 0.000 2.280 110 L HA 0.721 5.061 4.340 -0.000 0.000 0.287 110 L C -0.983 176.026 176.870 0.231 0.000 1.023 110 L CA -0.278 54.647 54.840 0.141 0.000 0.819 110 L CB 0.755 42.886 42.059 0.119 0.000 1.212 110 L HN 0.626 nan 8.230 nan 0.000 0.420 111 L N 4.146 125.532 121.223 0.271 0.000 2.343 111 L HA 0.687 5.027 4.340 -0.000 0.000 0.275 111 L C 0.199 177.441 176.870 0.619 0.000 1.056 111 L CA -0.423 54.698 54.840 0.468 0.000 0.804 111 L CB 1.533 43.873 42.059 0.469 0.000 1.203 111 L HN 0.652 nan 8.230 nan 0.000 0.440 112 S N 0.795 116.818 115.700 0.538 0.000 2.537 112 S HA 0.364 4.834 4.470 -0.000 0.000 0.271 112 S C -2.133 172.254 174.600 -0.355 0.000 1.148 112 S CA -0.725 57.552 58.200 0.128 0.000 0.868 112 S CB 2.252 65.520 63.200 0.113 0.000 1.115 112 S HN 0.326 nan 8.310 nan 0.000 0.461 113 P HA -0.084 nan 4.420 nan 0.000 0.217 113 P C 0.041 176.953 177.300 -0.646 0.000 1.148 113 P CA 1.538 63.983 63.100 -1.091 0.000 0.834 113 P CB 0.060 31.273 31.700 -0.812 0.000 0.783 114 Y N -2.609 117.565 120.300 -0.210 0.000 2.588 114 Y HA 0.447 4.997 4.550 -0.000 0.000 0.247 114 Y C 0.548 176.441 175.900 -0.011 0.000 1.157 114 Y CA -0.089 57.927 58.100 -0.140 0.000 1.215 114 Y CB 0.879 39.220 38.460 -0.199 0.000 1.245 114 Y HN -0.199 nan 8.280 nan 0.000 0.534 115 S N 0.083 115.926 115.700 0.238 0.000 2.535 115 S HA 0.574 5.044 4.470 -0.000 0.000 0.272 115 S C -1.812 173.010 174.600 0.370 0.000 1.149 115 S CA -0.531 57.847 58.200 0.297 0.000 0.888 115 S CB 0.674 63.958 63.200 0.140 0.000 1.110 115 S HN 0.195 nan 8.310 nan 0.000 0.463 116 Y N 0.440 120.843 120.300 0.172 0.000 2.562 116 Y HA 0.867 5.417 4.550 -0.000 0.000 0.345 116 Y C -1.024 174.917 175.900 0.068 0.000 1.045 116 Y CA -0.879 57.294 58.100 0.121 0.000 1.028 116 Y CB 1.489 40.011 38.460 0.103 0.000 1.297 116 Y HN 0.401 nan 8.280 nan 0.000 0.463 117 S N 1.896 117.694 115.700 0.162 0.000 2.733 117 S HA 0.531 5.001 4.470 -0.000 0.000 0.294 117 S C -0.720 173.946 174.600 0.110 0.000 1.149 117 S CA -0.758 57.462 58.200 0.033 0.000 1.034 117 S CB 1.276 64.493 63.200 0.028 0.000 1.015 117 S HN 0.934 nan 8.310 nan 0.000 0.486 118 T N -0.336 114.270 114.554 0.086 0.000 2.944 118 T HA 0.858 5.208 4.350 -0.000 0.000 0.284 118 T C -0.127 174.598 174.700 0.042 0.000 1.010 118 T CA -0.753 61.407 62.100 0.100 0.000 1.025 118 T CB 1.860 70.814 68.868 0.143 0.000 1.079 118 T HN 0.536 nan 8.240 nan 0.000 0.516 119 T N -0.754 113.815 114.554 0.025 0.000 2.957 119 T HA 0.612 4.962 4.350 -0.000 0.000 0.336 119 T C -1.750 172.939 174.700 -0.018 0.000 1.462 119 T CA -0.367 61.735 62.100 0.004 0.000 1.073 119 T CB 1.100 69.968 68.868 0.000 0.000 1.319 119 T HN 1.250 nan 8.240 nan 0.000 0.485 120 A N 2.494 125.298 122.820 -0.028 0.000 2.355 120 A HA 0.866 5.186 4.320 -0.000 0.000 0.324 120 A C -1.062 176.489 177.584 -0.056 0.000 1.117 120 A CA -0.619 51.386 52.037 -0.053 0.000 0.785 120 A CB 1.764 20.732 19.000 -0.053 0.000 1.254 120 A HN 0.924 nan 8.150 nan 0.000 0.453 121 V N 2.343 122.212 119.914 -0.074 0.000 2.447 121 V HA 0.374 4.494 4.120 -0.000 0.000 0.292 121 V C -0.763 175.238 176.094 -0.154 0.000 1.021 121 V CA -0.456 61.784 62.300 -0.100 0.000 0.850 121 V CB 1.490 33.267 31.823 -0.075 0.000 1.005 121 V HN 0.642 nan 8.190 nan 0.000 0.426 122 V N 4.546 124.307 119.914 -0.255 0.000 2.275 122 V HA 0.400 4.520 4.120 -0.000 0.000 0.272 122 V C 0.774 176.577 176.094 -0.484 0.000 1.028 122 V CA -0.155 61.880 62.300 -0.441 0.000 0.810 122 V CB 1.059 32.542 31.823 -0.566 0.000 1.043 122 V HN 0.986 nan 8.190 nan 0.000 0.453 123 S N 4.554 120.101 115.700 -0.255 0.000 2.393 123 S HA 0.548 5.018 4.470 -0.000 0.000 0.255 123 S C 0.013 174.610 174.600 -0.005 0.000 1.210 123 S CA -0.323 57.807 58.200 -0.118 0.000 1.013 123 S CB 0.840 64.031 63.200 -0.016 0.000 1.055 123 S HN 0.873 nan 8.310 nan 0.000 0.483 124 N N -0.849 117.874 118.700 0.039 0.000 2.961 124 N HA 0.304 5.044 4.740 -0.000 0.000 0.245 124 N C -3.675 171.777 175.510 -0.096 0.000 1.404 124 N CA -1.601 51.447 53.050 -0.005 0.000 0.880 124 N CB 0.522 39.074 38.487 0.109 0.000 1.461 124 N HN 0.242 nan 8.380 nan 0.000 0.510 125 P HA 0.047 nan 4.420 nan 0.000 0.231 125 P C 1.014 178.288 177.300 -0.043 0.000 1.756 125 P CA -0.014 63.010 63.100 -0.126 0.000 0.990 125 P CB -0.112 31.505 31.700 -0.138 0.000 1.973 126 Q N -0.182 119.608 119.800 -0.017 0.000 2.190 126 Q HA -0.323 4.017 4.340 -0.000 0.000 0.220 126 Q C 0.439 176.437 176.000 -0.004 0.000 1.080 126 Q CA 1.678 57.480 55.803 -0.002 0.000 0.946 126 Q CB -1.081 27.665 28.738 0.013 0.000 1.070 126 Q HN 0.300 nan 8.270 nan 0.000 0.468 127 N N 0.000 118.701 118.700 0.002 0.000 1.763 127 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 127 N CA 0.000 53.051 53.050 0.002 0.000 0.885 127 N CB 0.000 38.491 38.487 0.006 0.000 1.341 127 N HN 0.000 nan 8.380 nan 0.000 0.667