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 3c3i_1_D DATA FIRST_RESID 2 DATA SEQUENCE SSLLVKKLVE SATTPMRGSE GAAGYDISSV EDVVVPAMGR IAVSTGISIR DATA SEQUENCE VPDGTYGRIA PRSGLAYKYG IDVLAGVIDS DYRGEVKVIL YNTTERDYII DATA SEQUENCE KKGDRIAQLI LEQIVTPGVA VVLDLSDTAR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 S N 4.212 119.914 115.700 0.003 0.000 2.585 3 S HA 0.500 4.970 4.470 -0.001 0.000 0.273 3 S C 0.389 174.970 174.600 -0.032 0.000 1.339 3 S CA -0.778 57.419 58.200 -0.003 0.000 1.028 3 S CB 0.720 63.922 63.200 0.003 0.000 0.906 3 S HN 0.845 nan 8.310 nan 0.000 0.528 4 L N 2.902 124.082 121.223 -0.071 0.000 2.433 4 L HA 0.209 4.549 4.340 -0.001 0.000 0.275 4 L C -1.001 175.808 176.870 -0.101 0.000 1.128 4 L CA -0.676 54.084 54.840 -0.134 0.000 0.875 4 L CB 0.001 41.871 42.059 -0.315 0.000 1.171 4 L HN 0.592 nan 8.230 nan 0.000 0.463 5 L N 6.627 127.807 121.223 -0.071 0.000 2.292 5 L HA 0.460 4.800 4.340 -0.001 0.000 0.284 5 L C 0.207 177.044 176.870 -0.055 0.000 1.065 5 L CA -0.223 54.586 54.840 -0.051 0.000 0.806 5 L CB 1.199 43.238 42.059 -0.033 0.000 1.175 5 L HN 0.314 nan 8.230 nan 0.000 0.431 6 V N 3.377 123.264 119.914 -0.046 0.000 2.864 6 V HA 0.552 4.671 4.120 -0.001 0.000 0.314 6 V C -0.164 175.914 176.094 -0.027 0.000 1.073 6 V CA -0.932 61.345 62.300 -0.039 0.000 0.956 6 V CB 2.899 34.698 31.823 -0.039 0.000 1.023 6 V HN 0.770 nan 8.190 nan 0.000 0.435 7 K N 3.268 123.654 120.400 -0.024 0.000 2.613 7 K HA 0.446 4.766 4.320 -0.001 0.000 0.248 7 K C -0.791 175.799 176.600 -0.016 0.000 0.959 7 K CA -0.639 55.635 56.287 -0.022 0.000 0.855 7 K CB 1.132 33.614 32.500 -0.030 0.000 1.143 7 K HN 0.575 nan 8.250 nan 0.000 0.437 8 K N 5.253 125.646 120.400 -0.011 0.000 2.349 8 K HA 0.137 4.457 4.320 -0.001 0.000 0.289 8 K C 0.795 177.390 176.600 -0.008 0.000 1.064 8 K CA -0.109 56.175 56.287 -0.006 0.000 0.947 8 K CB 0.788 33.286 32.500 -0.003 0.000 1.007 8 K HN 0.590 nan 8.250 nan 0.000 0.478 9 L N 2.055 123.273 121.223 -0.008 0.000 2.341 9 L HA 0.055 4.395 4.340 -0.001 0.000 0.214 9 L C 0.528 177.395 176.870 -0.005 0.000 1.115 9 L CA 0.317 55.151 54.840 -0.010 0.000 0.820 9 L CB 0.104 42.156 42.059 -0.011 0.000 0.944 9 L HN 0.270 nan 8.230 nan 0.000 0.452 10 V N -0.794 119.120 119.914 -0.001 0.000 2.769 10 V HA 0.144 4.263 4.120 -0.001 0.000 0.312 10 V C 0.853 176.948 176.094 0.001 0.000 1.061 10 V CA -0.546 61.755 62.300 0.001 0.000 0.931 10 V CB 2.493 34.318 31.823 0.004 0.000 1.010 10 V HN -0.018 nan 8.190 nan 0.000 0.433 11 E N 2.279 122.480 120.200 0.001 0.000 2.017 11 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 11 E C 2.121 178.723 176.600 0.003 0.000 0.997 11 E CA 2.001 58.402 56.400 0.002 0.000 0.804 11 E CB -0.145 29.556 29.700 0.001 0.000 0.757 11 E HN 0.882 nan 8.360 nan 0.000 0.448 12 S N 0.155 115.858 115.700 0.004 0.000 2.500 12 S HA 0.033 4.503 4.470 -0.001 0.000 0.239 12 S C 0.945 175.549 174.600 0.008 0.000 0.989 12 S CA 0.329 58.532 58.200 0.005 0.000 0.951 12 S CB -0.579 62.624 63.200 0.005 0.000 0.759 12 S HN 0.395 nan 8.310 nan 0.000 0.523 13 A N 1.761 124.586 122.820 0.008 0.000 2.567 13 A HA 0.392 4.712 4.320 -0.001 0.000 0.240 13 A C 0.561 178.152 177.584 0.013 0.000 1.053 13 A CA 0.162 52.206 52.037 0.011 0.000 0.755 13 A CB -0.255 18.751 19.000 0.010 0.000 0.978 13 A HN 0.403 nan 8.150 nan 0.000 0.507 14 T N 2.870 117.434 114.554 0.017 0.000 2.856 14 T HA 0.344 4.693 4.350 -0.001 0.000 0.292 14 T C 0.579 175.293 174.700 0.023 0.000 0.980 14 T CA 0.191 62.303 62.100 0.021 0.000 1.091 14 T CB 0.538 69.421 68.868 0.025 0.000 0.936 14 T HN 0.666 nan 8.240 nan 0.000 0.503 15 T N 6.352 120.920 114.554 0.024 0.000 2.834 15 T HA 0.240 4.589 4.350 -0.001 0.000 0.298 15 T C -2.058 172.667 174.700 0.043 0.000 0.966 15 T CA -0.871 61.244 62.100 0.025 0.000 1.141 15 T CB 0.380 69.262 68.868 0.023 0.000 0.905 15 T HN 0.344 nan 8.240 nan 0.000 0.535 16 P HA 0.329 nan 4.420 nan 0.000 0.266 16 P C -0.597 176.798 177.300 0.159 0.000 1.195 16 P CA -0.317 62.836 63.100 0.087 0.000 0.768 16 P CB 0.391 32.115 31.700 0.040 0.000 0.838 17 M N 2.091 121.809 119.600 0.198 0.000 2.365 17 M HA 0.287 4.766 4.480 -0.001 0.000 0.288 17 M C -1.270 175.079 176.300 0.081 0.000 1.152 17 M CA -0.655 54.763 55.300 0.196 0.000 0.948 17 M CB 2.047 34.707 32.600 0.101 0.000 1.729 17 M HN 0.120 nan 8.290 nan 0.000 0.487 18 R N 1.654 122.110 120.500 -0.073 0.000 2.442 18 R HA 0.452 4.792 4.340 -0.001 0.000 0.291 18 R C 1.045 177.287 176.300 -0.096 0.000 1.069 18 R CA 0.514 56.483 56.100 -0.218 0.000 1.022 18 R CB 0.386 30.427 30.300 -0.432 0.000 0.976 18 R HN 0.993 nan 8.270 nan 0.000 0.443 19 G N 0.635 109.393 108.800 -0.070 0.000 3.026 19 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.208 19 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.208 19 G C 0.078 174.953 174.900 -0.042 0.000 1.169 19 G CA 0.261 45.339 45.100 -0.038 0.000 0.788 19 G HN 0.518 nan 8.290 nan 0.000 0.533 20 S N -1.281 114.380 115.700 -0.064 0.000 2.556 20 S HA 0.165 4.635 4.470 -0.001 0.000 0.280 20 S C 0.288 174.845 174.600 -0.072 0.000 1.141 20 S CA -0.325 57.841 58.200 -0.055 0.000 0.883 20 S CB 1.233 64.405 63.200 -0.046 0.000 1.103 20 S HN 0.142 nan 8.310 nan 0.000 0.453 21 E N 2.478 122.645 120.200 -0.055 0.000 2.396 21 E HA -0.052 4.298 4.350 -0.001 0.000 0.200 21 E C 1.273 177.836 176.600 -0.061 0.000 1.023 21 E CA 1.436 57.802 56.400 -0.055 0.000 0.857 21 E CB -0.433 29.245 29.700 -0.035 0.000 0.775 21 E HN 0.770 nan 8.360 nan 0.000 0.525 22 G N -0.193 108.571 108.800 -0.060 0.000 3.192 22 G HA2 0.331 4.290 3.960 -0.001 0.000 0.239 22 G HA3 0.331 4.290 3.960 -0.001 0.000 0.239 22 G C 0.243 175.101 174.900 -0.071 0.000 1.084 22 G CA 0.193 45.260 45.100 -0.056 0.000 0.784 22 G HN 0.300 nan 8.290 nan 0.000 0.540 23 A N 0.518 123.282 122.820 -0.093 0.000 2.540 23 A HA 0.539 4.859 4.320 -0.001 0.000 0.239 23 A C 1.709 179.214 177.584 -0.132 0.000 1.061 23 A CA 0.646 52.618 52.037 -0.109 0.000 0.758 23 A CB 0.606 19.525 19.000 -0.135 0.000 0.991 23 A HN 0.801 nan 8.150 nan 0.000 0.502 24 A N 2.462 125.224 122.820 -0.096 0.000 2.016 24 A HA 0.453 4.773 4.320 -0.001 0.000 0.217 24 A C 1.195 178.723 177.584 -0.094 0.000 1.162 24 A CA 1.335 53.324 52.037 -0.081 0.000 0.662 24 A CB -0.283 18.690 19.000 -0.044 0.000 0.812 24 A HN 1.688 nan 8.150 nan 0.000 0.450 25 G N -2.152 106.582 108.800 -0.109 0.000 2.619 25 G HA2 0.528 4.487 3.960 -0.001 0.000 0.296 25 G HA3 0.528 4.487 3.960 -0.001 0.000 0.296 25 G C -1.281 173.550 174.900 -0.116 0.000 1.334 25 G CA -0.633 44.433 45.100 -0.057 0.000 0.934 25 G HN 0.065 nan 8.290 nan 0.000 0.476 26 Y N 0.789 121.081 120.300 -0.012 0.000 2.304 26 Y HA 0.312 4.861 4.550 -0.000 0.000 0.328 26 Y C 0.679 176.579 175.900 0.001 0.000 1.123 26 Y CA -0.799 57.298 58.100 -0.004 0.000 1.218 26 Y CB 0.801 39.258 38.460 -0.004 0.000 1.207 26 Y HN 0.330 nan 8.280 nan 0.000 0.495 27 D N 2.440 122.922 120.400 0.136 0.000 2.362 27 D HA 0.216 4.856 4.640 -0.001 0.000 0.238 27 D C -0.396 175.960 176.300 0.093 0.000 1.212 27 D CA 0.429 54.483 54.000 0.090 0.000 0.902 27 D CB 0.678 41.515 40.800 0.062 0.000 1.180 27 D HN 0.213 nan 8.370 nan 0.000 0.445 28 I N 0.807 121.418 120.570 0.068 0.000 2.512 28 I HA 0.159 4.329 4.170 -0.001 0.000 0.287 28 I C -0.371 175.775 176.117 0.049 0.000 1.069 28 I CA -0.462 60.872 61.300 0.057 0.000 1.056 28 I CB 1.428 39.460 38.000 0.053 0.000 1.229 28 I HN 0.088 nan 8.210 nan 0.000 0.429 29 S N 3.076 118.802 115.700 0.043 0.000 2.578 29 S HA 0.441 4.911 4.470 -0.001 0.000 0.301 29 S C -0.023 174.598 174.600 0.034 0.000 1.091 29 S CA -0.521 57.701 58.200 0.038 0.000 1.032 29 S CB 2.146 65.365 63.200 0.033 0.000 1.064 29 S HN 0.615 nan 8.310 nan 0.000 0.508 30 S N 1.326 117.045 115.700 0.033 0.000 2.474 30 S HA 0.179 4.648 4.470 -0.001 0.000 0.276 30 S C 1.011 175.623 174.600 0.020 0.000 1.227 30 S CA -0.796 57.421 58.200 0.028 0.000 1.050 30 S CB 0.171 63.389 63.200 0.030 0.000 0.939 30 S HN 0.692 nan 8.310 nan 0.000 0.490 31 V N 2.373 122.298 119.914 0.019 0.000 3.573 31 V HA 0.304 4.424 4.120 -0.001 0.000 0.270 31 V C 0.461 176.561 176.094 0.010 0.000 1.221 31 V CA 0.605 62.913 62.300 0.014 0.000 1.163 31 V CB -1.470 30.361 31.823 0.014 0.000 0.847 31 V HN 0.877 nan 8.190 nan 0.000 0.468 32 E N -0.546 119.660 120.200 0.010 0.000 2.343 32 E HA 0.400 4.750 4.350 -0.001 0.000 0.270 32 E C -1.607 174.993 176.600 -0.001 0.000 0.895 32 E CA -0.973 55.431 56.400 0.005 0.000 0.767 32 E CB 1.875 31.580 29.700 0.009 0.000 1.248 32 E HN 0.160 nan 8.360 nan 0.000 0.440 33 D N 1.773 122.169 120.400 -0.008 0.000 2.295 33 D HA 0.349 4.989 4.640 -0.001 0.000 0.248 33 D C -0.127 176.164 176.300 -0.016 0.000 1.154 33 D CA 0.030 54.018 54.000 -0.019 0.000 0.857 33 D CB 1.569 42.355 40.800 -0.023 0.000 1.117 33 D HN 0.452 nan 8.370 nan 0.000 0.468 34 V N -0.614 119.287 119.914 -0.021 0.000 3.226 34 V HA 0.708 4.828 4.120 -0.001 0.000 0.304 34 V C -0.868 175.213 176.094 -0.022 0.000 1.336 34 V CA -0.939 61.354 62.300 -0.011 0.000 1.066 34 V CB 2.144 33.972 31.823 0.009 0.000 1.087 34 V HN 0.141 nan 8.190 nan 0.000 0.451 35 V N 1.009 120.919 119.914 -0.006 0.000 2.525 35 V HA 0.571 4.690 4.120 -0.001 0.000 0.299 35 V C -0.368 175.742 176.094 0.027 0.000 1.034 35 V CA -0.408 61.889 62.300 -0.004 0.000 0.863 35 V CB 1.684 33.498 31.823 -0.016 0.000 0.999 35 V HN 1.112 nan 8.190 nan 0.000 0.423 36 V N 7.986 127.936 119.914 0.060 0.000 2.348 36 V HA 0.558 4.677 4.120 -0.001 0.000 0.270 36 V C -1.968 174.145 176.094 0.032 0.000 1.037 36 V CA -1.968 60.364 62.300 0.054 0.000 0.872 36 V CB 1.590 33.455 31.823 0.070 0.000 1.002 36 V HN 0.790 nan 8.190 nan 0.000 0.464 37 P HA 0.148 nan 4.420 nan 0.000 0.269 37 P C -0.154 177.130 177.300 -0.027 0.000 1.209 37 P CA 0.009 63.111 63.100 0.002 0.000 0.776 37 P CB 0.877 32.583 31.700 0.010 0.000 0.876 38 A N 3.822 126.628 122.820 -0.023 0.000 2.546 38 A HA 0.134 4.454 4.320 -0.001 0.000 0.243 38 A C 1.060 178.607 177.584 -0.062 0.000 1.063 38 A CA 0.123 52.132 52.037 -0.046 0.000 0.757 38 A CB -0.967 18.022 19.000 -0.019 0.000 0.991 38 A HN 0.634 nan 8.150 nan 0.000 0.503 39 M N 0.270 119.789 119.600 -0.136 0.000 2.703 39 M HA -0.192 4.288 4.480 -0.001 0.000 0.186 39 M C 0.612 176.912 176.300 -0.001 0.000 0.582 39 M CA 1.391 56.626 55.300 -0.109 0.000 0.578 39 M CB -1.766 30.843 32.600 0.015 0.000 2.115 39 M HN 1.180 nan 8.290 nan 0.000 0.611 40 G N -0.293 108.462 108.800 -0.074 0.000 3.108 40 G HA2 0.935 4.894 3.960 -0.001 0.000 0.268 40 G HA3 0.935 4.894 3.960 -0.001 0.000 0.268 40 G C -0.677 174.290 174.900 0.111 0.000 1.361 40 G CA -0.523 44.618 45.100 0.067 0.000 1.047 40 G HN 0.547 nan 8.290 nan 0.000 0.540 41 R N -1.633 118.955 120.500 0.147 0.000 2.643 41 R HA 0.660 5.000 4.340 -0.001 0.000 0.269 41 R C -1.690 174.663 176.300 0.089 0.000 1.037 41 R CA -0.741 55.453 56.100 0.155 0.000 0.894 41 R CB 1.624 32.065 30.300 0.235 0.000 1.238 41 R HN 0.696 nan 8.270 nan 0.000 0.459 42 I N -1.048 119.566 120.570 0.072 0.000 3.095 42 I HA 0.824 4.994 4.170 -0.001 0.000 0.310 42 I C -0.915 175.232 176.117 0.050 0.000 1.196 42 I CA -1.421 59.911 61.300 0.053 0.000 0.985 42 I CB 2.058 40.084 38.000 0.044 0.000 1.250 42 I HN 0.823 nan 8.210 nan 0.000 0.446 43 A N 2.662 125.507 122.820 0.041 0.000 2.305 43 A HA 0.847 5.167 4.320 -0.001 0.000 0.322 43 A C -0.718 176.889 177.584 0.038 0.000 1.187 43 A CA -0.669 51.391 52.037 0.039 0.000 0.825 43 A CB 0.958 19.979 19.000 0.034 0.000 1.164 43 A HN 0.681 nan 8.150 nan 0.000 0.498 44 V N 2.356 122.294 119.914 0.040 0.000 2.384 44 V HA 0.331 4.451 4.120 -0.001 0.000 0.287 44 V C 0.503 176.621 176.094 0.039 0.000 1.020 44 V CA -0.529 61.794 62.300 0.039 0.000 0.850 44 V CB 1.490 33.338 31.823 0.043 0.000 0.987 44 V HN 0.901 nan 8.190 nan 0.000 0.436 45 S N 2.754 118.475 115.700 0.035 0.000 2.549 45 S HA 0.217 4.686 4.470 -0.001 0.000 0.279 45 S C 1.196 175.816 174.600 0.034 0.000 1.321 45 S CA 0.255 58.477 58.200 0.036 0.000 1.054 45 S CB 1.081 64.298 63.200 0.030 0.000 0.899 45 S HN 1.040 nan 8.310 nan 0.000 0.497 46 T N -0.806 113.770 114.554 0.038 0.000 3.010 46 T HA 0.352 4.701 4.350 -0.001 0.000 0.257 46 T C 1.364 176.080 174.700 0.027 0.000 1.020 46 T CA 0.476 62.597 62.100 0.034 0.000 0.938 46 T CB -0.005 68.888 68.868 0.041 0.000 1.049 46 T HN 1.061 nan 8.240 nan 0.000 0.522 47 G N 2.286 111.101 108.800 0.025 0.000 2.175 47 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.265 47 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.265 47 G C 0.105 175.012 174.900 0.012 0.000 0.979 47 G CA 0.766 45.876 45.100 0.016 0.000 0.663 47 G HN 1.160 nan 8.290 nan 0.000 0.533 48 I N -3.309 117.272 120.570 0.019 0.000 2.892 48 I HA 0.896 5.065 4.170 -0.001 0.000 0.306 48 I C -0.398 175.727 176.117 0.013 0.000 1.078 48 I CA -1.208 60.098 61.300 0.011 0.000 1.032 48 I CB 2.470 40.477 38.000 0.010 0.000 1.229 48 I HN 0.054 nan 8.210 nan 0.000 0.435 49 S N 4.522 120.218 115.700 -0.007 0.000 2.594 49 S HA 0.726 5.196 4.470 -0.001 0.000 0.296 49 S C -0.618 173.970 174.600 -0.019 0.000 1.124 49 S CA -0.731 57.453 58.200 -0.027 0.000 1.011 49 S CB 1.032 64.188 63.200 -0.073 0.000 1.016 49 S HN 0.680 nan 8.310 nan 0.000 0.485 50 I N 1.805 122.378 120.570 0.006 0.000 2.910 50 I HA 0.764 4.934 4.170 -0.001 0.000 0.310 50 I C -0.512 175.607 176.117 0.003 0.000 1.043 50 I CA -1.048 60.249 61.300 -0.004 0.000 1.053 50 I CB 1.889 39.886 38.000 -0.006 0.000 1.242 50 I HN 0.489 nan 8.210 nan 0.000 0.452 51 R N 4.293 124.784 120.500 -0.015 0.000 2.629 51 R HA 0.320 4.660 4.340 -0.001 0.000 0.275 51 R C -1.061 175.230 176.300 -0.014 0.000 1.719 51 R CA -0.452 55.645 56.100 -0.005 0.000 1.472 51 R CB 1.099 31.390 30.300 -0.014 0.000 1.237 51 R HN 0.755 nan 8.270 nan 0.000 0.589 52 V N 1.927 121.839 119.914 -0.003 0.000 2.763 52 V HA 0.306 4.426 4.120 -0.001 0.000 0.306 52 V C -1.873 174.219 176.094 -0.002 0.000 1.059 52 V CA -1.217 61.073 62.300 -0.018 0.000 1.138 52 V CB 0.008 31.830 31.823 -0.002 0.000 0.940 52 V HN 0.454 nan 8.190 nan 0.000 0.489 53 P HA 0.118 nan 4.420 nan 0.000 0.268 53 P C -0.493 176.819 177.300 0.019 0.000 1.208 53 P CA 0.002 63.104 63.100 0.003 0.000 0.777 53 P CB 0.351 32.052 31.700 0.002 0.000 0.875 54 D N 0.290 120.703 120.400 0.021 0.000 2.378 54 D HA 0.310 4.949 4.640 -0.001 0.000 0.238 54 D C 1.576 177.897 176.300 0.034 0.000 1.180 54 D CA 1.052 55.070 54.000 0.029 0.000 0.895 54 D CB -0.399 40.414 40.800 0.023 0.000 1.192 54 D HN 0.701 nan 8.370 nan 0.000 0.438 55 G N -0.502 108.323 108.800 0.043 0.000 2.184 55 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.264 55 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.264 55 G C 0.544 175.482 174.900 0.064 0.000 0.975 55 G CA 0.682 45.810 45.100 0.047 0.000 0.642 55 G HN 0.732 nan 8.290 nan 0.000 0.536 56 T N -0.787 113.810 114.554 0.071 0.000 2.864 56 T HA 0.702 5.052 4.350 -0.001 0.000 0.289 56 T C -1.324 173.466 174.700 0.151 0.000 1.082 56 T CA 0.087 62.236 62.100 0.081 0.000 1.009 56 T CB 1.544 70.426 68.868 0.023 0.000 1.234 56 T HN 1.258 nan 8.240 nan 0.000 0.526 57 Y N -0.994 119.315 120.300 0.014 0.000 2.441 57 Y HA 0.689 5.238 4.550 -0.001 0.000 0.334 57 Y C -0.290 175.618 175.900 0.013 0.000 1.061 57 Y CA -1.265 56.841 58.100 0.011 0.000 1.032 57 Y CB 0.836 39.300 38.460 0.006 0.000 1.266 57 Y HN 0.744 nan 8.280 nan 0.000 0.441 58 G N 4.593 113.377 108.800 -0.028 0.000 2.354 58 G HA2 0.361 4.320 3.960 -0.001 0.000 0.266 58 G HA3 0.361 4.320 3.960 -0.001 0.000 0.266 58 G C -0.878 173.931 174.900 -0.152 0.000 1.242 58 G CA -0.811 44.214 45.100 -0.125 0.000 0.923 58 G HN 0.899 nan 8.290 nan 0.000 0.476 59 R N 3.007 123.330 120.500 -0.295 0.000 2.338 59 R HA 0.350 4.690 4.340 -0.001 0.000 0.317 59 R C -0.337 175.946 176.300 -0.029 0.000 0.968 59 R CA -0.911 55.103 56.100 -0.144 0.000 0.849 59 R CB 0.694 30.837 30.300 -0.261 0.000 1.128 59 R HN 0.268 nan 8.270 nan 0.000 0.448 60 I N 4.674 125.261 120.570 0.028 0.000 2.269 60 I HA 0.260 4.429 4.170 -0.001 0.000 0.293 60 I C 0.362 176.498 176.117 0.032 0.000 1.106 60 I CA -0.164 61.154 61.300 0.030 0.000 1.248 60 I CB 0.077 38.097 38.000 0.033 0.000 1.444 60 I HN 0.664 nan 8.210 nan 0.000 0.497 61 A N 10.007 132.843 122.820 0.025 0.000 2.281 61 A HA 0.895 5.214 4.320 -0.001 0.000 0.329 61 A C -2.421 175.180 177.584 0.027 0.000 1.122 61 A CA -1.388 50.665 52.037 0.026 0.000 0.850 61 A CB 0.843 19.854 19.000 0.018 0.000 1.207 61 A HN 0.420 nan 8.150 nan 0.000 0.495 62 P HA 0.309 nan 4.420 nan 0.000 0.276 62 P C -0.974 176.341 177.300 0.026 0.000 1.244 62 P CA -0.325 62.790 63.100 0.025 0.000 0.801 62 P CB 0.801 32.516 31.700 0.025 0.000 1.006 63 R N 0.453 120.970 120.500 0.028 0.000 2.368 63 R HA 0.206 4.546 4.340 -0.001 0.000 0.302 63 R C 1.820 178.147 176.300 0.045 0.000 1.002 63 R CA -0.251 55.870 56.100 0.035 0.000 0.929 63 R CB 0.751 31.077 30.300 0.043 0.000 1.073 63 R HN 0.537 nan 8.270 nan 0.000 0.464 64 S N 2.015 117.742 115.700 0.045 0.000 2.359 64 S HA -0.180 4.290 4.470 -0.001 0.000 0.224 64 S C 1.995 176.657 174.600 0.103 0.000 1.035 64 S CA 1.174 59.409 58.200 0.059 0.000 1.018 64 S CB -0.687 62.531 63.200 0.030 0.000 0.876 64 S HN 0.805 nan 8.310 nan 0.000 0.448 65 G N 2.598 111.462 108.800 0.106 0.000 2.628 65 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 65 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 65 G C 1.255 176.271 174.900 0.192 0.000 1.240 65 G CA 1.296 46.490 45.100 0.157 0.000 0.792 65 G HN 0.467 nan 8.290 nan 0.000 0.593 66 L N 1.455 122.779 121.223 0.167 0.000 2.450 66 L HA 0.027 4.366 4.340 -0.001 0.000 0.225 66 L C 2.955 179.863 176.870 0.064 0.000 1.145 66 L CA 1.322 56.242 54.840 0.132 0.000 0.801 66 L CB -0.838 41.205 42.059 -0.026 0.000 0.924 66 L HN 0.375 nan 8.230 nan 0.000 0.447 67 A N -1.642 121.224 122.820 0.077 0.000 1.864 67 A HA -0.146 4.174 4.320 -0.001 0.000 0.213 67 A C 2.190 179.817 177.584 0.072 0.000 1.266 67 A CA 0.742 52.813 52.037 0.057 0.000 0.612 67 A CB -1.018 18.022 19.000 0.067 0.000 0.940 67 A HN 0.350 nan 8.150 nan 0.000 0.463 68 Y N 0.610 120.902 120.300 -0.013 0.000 2.128 68 Y HA -0.168 4.382 4.550 -0.000 0.000 0.284 68 Y C 2.088 177.936 175.900 -0.087 0.000 1.154 68 Y CA 2.408 60.485 58.100 -0.037 0.000 1.149 68 Y CB 0.002 38.443 38.460 -0.031 0.000 0.976 68 Y HN 0.106 nan 8.280 nan 0.000 0.505 69 K N -0.799 119.461 120.400 -0.234 0.000 2.432 69 K HA -0.034 4.286 4.320 -0.001 0.000 0.196 69 K C -0.249 175.889 176.600 -0.770 0.000 1.038 69 K CA 0.886 56.836 56.287 -0.562 0.000 0.986 69 K CB -0.095 32.145 32.500 -0.433 0.000 0.782 69 K HN 0.571 nan 8.250 nan 0.000 0.485 70 Y N -1.515 118.708 120.300 -0.129 0.000 2.890 70 Y HA 0.178 4.728 4.550 -0.000 0.000 0.266 70 Y C 0.771 176.571 175.900 -0.167 0.000 1.090 70 Y CA -0.156 57.865 58.100 -0.131 0.000 1.258 70 Y CB 0.845 39.206 38.460 -0.164 0.000 1.346 70 Y HN 0.068 nan 8.280 nan 0.000 0.578 71 G N 2.093 110.870 108.800 -0.038 0.000 2.395 71 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.300 71 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.300 71 G C -0.219 174.632 174.900 -0.082 0.000 0.998 71 G CA 0.402 45.471 45.100 -0.051 0.000 1.046 71 G HN 0.431 nan 8.290 nan 0.000 0.513 72 I N 0.523 121.039 120.570 -0.090 0.000 2.330 72 I HA 0.299 4.469 4.170 -0.001 0.000 0.289 72 I C -0.244 175.845 176.117 -0.047 0.000 1.001 72 I CA -0.756 60.461 61.300 -0.138 0.000 1.193 72 I CB 1.441 39.269 38.000 -0.287 0.000 1.345 72 I HN 0.087 nan 8.210 nan 0.000 0.461 73 D N 5.594 125.998 120.400 0.006 0.000 2.198 73 D HA 0.405 5.044 4.640 -0.001 0.000 0.247 73 D C -0.915 175.430 176.300 0.076 0.000 1.010 73 D CA -0.332 53.711 54.000 0.071 0.000 0.880 73 D CB 2.334 43.230 40.800 0.159 0.000 1.209 73 D HN 0.071 nan 8.370 nan 0.000 0.451 74 V N 4.210 124.160 119.914 0.060 0.000 2.370 74 V HA 0.320 4.440 4.120 -0.001 0.000 0.279 74 V C 0.473 176.598 176.094 0.052 0.000 1.029 74 V CA -0.610 61.721 62.300 0.052 0.000 0.870 74 V CB 0.963 32.809 31.823 0.037 0.000 0.984 74 V HN 0.472 nan 8.190 nan 0.000 0.451 75 L N 4.039 125.293 121.223 0.051 0.000 2.431 75 L HA 0.714 5.054 4.340 -0.001 0.000 0.260 75 L C 1.323 178.201 176.870 0.014 0.000 1.098 75 L CA 0.389 55.243 54.840 0.024 0.000 0.800 75 L CB 1.097 43.165 42.059 0.016 0.000 1.210 75 L HN 0.858 nan 8.230 nan 0.000 0.465 76 A N 1.451 124.269 122.820 -0.003 0.000 5.175 76 A HA -0.267 4.053 4.320 -0.001 0.000 0.332 76 A C 1.402 178.993 177.584 0.011 0.000 1.800 76 A CA 2.304 54.336 52.037 -0.008 0.000 0.707 76 A CB -2.113 16.877 19.000 -0.017 0.000 1.405 76 A HN 1.911 nan 8.150 nan 0.000 0.388 77 G N -3.917 104.891 108.800 0.013 0.000 2.217 77 G HA2 0.029 3.989 3.960 -0.001 0.000 0.246 77 G HA3 0.029 3.989 3.960 -0.001 0.000 0.246 77 G C 0.540 175.493 174.900 0.089 0.000 0.990 77 G CA 0.814 45.940 45.100 0.044 0.000 0.627 77 G HN 2.010 nan 8.290 nan 0.000 0.522 78 V N 3.462 123.412 119.914 0.061 0.000 2.356 78 V HA 0.360 4.479 4.120 -0.001 0.000 0.258 78 V C 0.695 176.814 176.094 0.042 0.000 1.065 78 V CA -0.493 61.870 62.300 0.105 0.000 0.935 78 V CB 0.947 32.726 31.823 -0.073 0.000 1.061 78 V HN 0.282 nan 8.190 nan 0.000 0.484 79 I N 4.135 124.790 120.570 0.142 0.000 2.281 79 I HA 0.247 4.416 4.170 -0.001 0.000 0.293 79 I C 0.381 176.575 176.117 0.129 0.000 1.085 79 I CA -0.184 61.142 61.300 0.044 0.000 1.257 79 I CB 0.617 38.659 38.000 0.069 0.000 1.430 79 I HN 0.572 nan 8.210 nan 0.000 0.489 80 D N 3.256 123.680 120.400 0.040 0.000 2.399 80 D HA 0.007 4.646 4.640 -0.001 0.000 0.241 80 D C 1.498 177.881 176.300 0.137 0.000 1.133 80 D CA 0.092 54.141 54.000 0.081 0.000 0.890 80 D CB 0.924 41.743 40.800 0.032 0.000 1.201 80 D HN 0.568 nan 8.370 nan 0.000 0.432 81 S N 1.116 116.890 115.700 0.123 0.000 2.469 81 S HA -0.207 4.263 4.470 -0.001 0.000 0.238 81 S C 1.053 175.709 174.600 0.093 0.000 0.998 81 S CA 0.912 59.175 58.200 0.105 0.000 0.957 81 S CB -0.116 63.135 63.200 0.085 0.000 0.764 81 S HN 0.631 nan 8.310 nan 0.000 0.514 82 D N -0.725 119.735 120.400 0.100 0.000 2.427 82 D HA 0.061 4.700 4.640 -0.001 0.000 0.224 82 D C -0.159 176.218 176.300 0.128 0.000 1.157 82 D CA -0.692 53.360 54.000 0.086 0.000 0.828 82 D CB -0.728 40.108 40.800 0.060 0.000 0.974 82 D HN 0.486 nan 8.370 nan 0.000 0.498 83 Y N 1.626 121.934 120.300 0.013 0.000 2.316 83 Y HA 0.389 4.939 4.550 -0.000 0.000 0.331 83 Y C 0.560 176.464 175.900 0.006 0.000 1.083 83 Y CA -0.613 57.493 58.100 0.011 0.000 1.206 83 Y CB 0.913 39.384 38.460 0.018 0.000 1.195 83 Y HN -0.226 nan 8.280 nan 0.000 0.497 84 R N 4.422 124.610 120.500 -0.520 0.000 2.659 84 R HA 0.295 4.635 4.340 -0.001 0.000 0.418 84 R C 0.086 176.018 176.300 -0.613 0.000 1.076 84 R CA 0.090 55.931 56.100 -0.432 0.000 1.093 84 R CB 0.627 30.804 30.300 -0.205 0.000 1.400 84 R HN 0.857 nan 8.270 nan 0.000 0.583 85 G N -0.001 108.000 108.800 -1.332 0.000 2.613 85 G HA2 0.215 4.174 3.960 -0.001 0.000 0.303 85 G HA3 0.215 4.174 3.960 -0.001 0.000 0.303 85 G C -0.769 173.897 174.900 -0.390 0.000 1.312 85 G CA -0.407 44.219 45.100 -0.790 0.000 1.036 85 G HN 0.101 nan 8.290 nan 0.000 0.513 86 E N -0.640 119.532 120.200 -0.047 0.000 2.384 86 E HA 0.223 4.573 4.350 -0.001 0.000 0.266 86 E C -0.289 176.454 176.600 0.239 0.000 1.012 86 E CA -0.395 56.046 56.400 0.069 0.000 0.901 86 E CB 0.832 30.566 29.700 0.058 0.000 0.967 86 E HN 0.057 nan 8.360 nan 0.000 0.435 87 V N 5.544 125.578 119.914 0.200 0.000 2.508 87 V HA 0.114 4.233 4.120 -0.001 0.000 0.281 87 V C 0.097 176.260 176.094 0.115 0.000 1.041 87 V CA 0.256 62.677 62.300 0.202 0.000 1.016 87 V CB 0.807 32.713 31.823 0.137 0.000 0.984 87 V HN 0.620 nan 8.190 nan 0.000 0.478 88 K N 3.839 124.291 120.400 0.087 0.000 2.345 88 K HA 0.655 4.974 4.320 -0.001 0.000 0.255 88 K C -1.244 175.378 176.600 0.037 0.000 0.934 88 K CA -0.718 55.603 56.287 0.057 0.000 0.801 88 K CB 2.458 34.991 32.500 0.055 0.000 1.137 88 K HN 0.417 nan 8.250 nan 0.000 0.424 89 V N 4.604 124.541 119.914 0.039 0.000 2.407 89 V HA 0.351 4.470 4.120 -0.001 0.000 0.278 89 V C -0.060 176.056 176.094 0.036 0.000 1.037 89 V CA -0.678 61.643 62.300 0.035 0.000 0.900 89 V CB 1.094 32.940 31.823 0.038 0.000 0.983 89 V HN 0.640 nan 8.190 nan 0.000 0.459 90 I N 6.292 126.883 120.570 0.034 0.000 2.330 90 I HA 0.365 4.535 4.170 -0.001 0.000 0.286 90 I C -0.448 175.703 176.117 0.056 0.000 1.025 90 I CA -0.121 61.205 61.300 0.043 0.000 1.197 90 I CB 0.876 38.897 38.000 0.034 0.000 1.358 90 I HN 0.347 nan 8.210 nan 0.000 0.467 91 L N 6.836 128.096 121.223 0.060 0.000 2.295 91 L HA 0.402 4.742 4.340 -0.001 0.000 0.285 91 L C -0.830 176.103 176.870 0.104 0.000 1.035 91 L CA -0.804 54.071 54.840 0.058 0.000 0.806 91 L CB 1.290 43.358 42.059 0.016 0.000 1.214 91 L HN 0.503 nan 8.230 nan 0.000 0.426 92 Y N 4.255 124.546 120.300 -0.015 0.000 2.334 92 Y HA 0.284 4.833 4.550 -0.001 0.000 0.336 92 Y C -0.030 175.859 175.900 -0.019 0.000 0.960 92 Y CA -0.689 57.405 58.100 -0.009 0.000 1.164 92 Y CB 1.094 39.551 38.460 -0.006 0.000 1.155 92 Y HN 0.571 nan 8.280 nan 0.000 0.478 93 N N 4.110 122.471 118.700 -0.565 0.000 2.408 93 N HA -0.001 4.738 4.740 -0.001 0.000 0.257 93 N C 0.541 175.614 175.510 -0.729 0.000 1.064 93 N CA 0.453 53.215 53.050 -0.479 0.000 0.952 93 N CB 1.459 39.801 38.487 -0.241 0.000 1.093 93 N HN 0.904 nan 8.380 nan 0.000 0.490 94 T N -0.527 113.740 114.554 -0.477 0.000 3.107 94 T HA 0.044 4.393 4.350 -0.001 0.000 0.249 94 T C 0.907 175.518 174.700 -0.149 0.000 1.096 94 T CA 0.100 62.010 62.100 -0.315 0.000 1.012 94 T CB -0.395 68.427 68.868 -0.076 0.000 0.977 94 T HN 0.514 nan 8.240 nan 0.000 0.527 95 T N -0.764 113.711 114.554 -0.132 0.000 2.910 95 T HA 0.454 4.804 4.350 -0.001 0.000 0.279 95 T C 0.591 175.262 174.700 -0.049 0.000 0.989 95 T CA -0.879 61.184 62.100 -0.062 0.000 0.968 95 T CB 1.575 70.427 68.868 -0.027 0.000 1.135 95 T HN 0.181 nan 8.240 nan 0.000 0.562 96 E N -0.705 119.482 120.200 -0.021 0.000 2.479 96 E HA 0.134 4.484 4.350 -0.001 0.000 0.193 96 E C 0.681 177.281 176.600 -0.001 0.000 1.049 96 E CA -0.102 56.292 56.400 -0.011 0.000 0.870 96 E CB 0.395 30.091 29.700 -0.005 0.000 0.944 96 E HN 0.362 nan 8.360 nan 0.000 0.492 97 R N 1.542 122.047 120.500 0.010 0.000 2.514 97 R HA 0.122 4.461 4.340 -0.001 0.000 0.301 97 R C -0.758 175.568 176.300 0.043 0.000 0.962 97 R CA -0.689 55.429 56.100 0.030 0.000 0.882 97 R CB 0.952 31.283 30.300 0.052 0.000 1.143 97 R HN -0.122 nan 8.270 nan 0.000 0.452 98 D N 1.790 122.211 120.400 0.035 0.000 2.361 98 D HA -0.002 4.638 4.640 -0.001 0.000 0.239 98 D C -0.932 175.421 176.300 0.089 0.000 1.200 98 D CA 0.630 54.655 54.000 0.042 0.000 0.915 98 D CB 0.573 41.381 40.800 0.012 0.000 1.170 98 D HN 0.409 nan 8.370 nan 0.000 0.444 99 Y N 0.063 120.321 120.300 -0.070 0.000 2.391 99 Y HA 0.450 5.000 4.550 -0.000 0.000 0.341 99 Y C -0.863 174.970 175.900 -0.112 0.000 0.965 99 Y CA -0.757 57.270 58.100 -0.121 0.000 1.067 99 Y CB 0.895 39.265 38.460 -0.150 0.000 1.199 99 Y HN 0.207 nan 8.280 nan 0.000 0.450 100 I N 6.423 126.601 120.570 -0.653 0.000 2.498 100 I HA 0.368 4.538 4.170 -0.001 0.000 0.301 100 I C -0.815 174.985 176.117 -0.527 0.000 0.984 100 I CA -0.979 60.059 61.300 -0.435 0.000 1.204 100 I CB 1.556 39.376 38.000 -0.300 0.000 1.362 100 I HN 0.458 nan 8.210 nan 0.000 0.471 101 I N 5.284 125.719 120.570 -0.226 0.000 2.382 101 I HA 0.334 4.504 4.170 -0.001 0.000 0.286 101 I C -0.229 175.833 176.117 -0.092 0.000 1.002 101 I CA -0.899 60.325 61.300 -0.127 0.000 1.135 101 I CB 1.232 39.226 38.000 -0.010 0.000 1.288 101 I HN 0.417 nan 8.210 nan 0.000 0.448 102 K N 4.956 125.301 120.400 -0.091 0.000 2.098 102 K HA 0.390 4.709 4.320 -0.001 0.000 0.261 102 K C 0.003 176.585 176.600 -0.030 0.000 0.987 102 K CA -0.930 55.321 56.287 -0.060 0.000 0.916 102 K CB 1.441 33.903 32.500 -0.063 0.000 1.039 102 K HN 0.371 nan 8.250 nan 0.000 0.455 103 K N -0.080 120.308 120.400 -0.020 0.000 2.527 103 K HA -0.001 4.318 4.320 -0.001 0.000 0.278 103 K C 0.901 177.500 176.600 -0.003 0.000 0.981 103 K CA 1.508 57.791 56.287 -0.007 0.000 1.009 103 K CB 0.014 32.510 32.500 -0.006 0.000 0.895 103 K HN 0.839 nan 8.250 nan 0.000 0.493 104 G N 2.368 111.171 108.800 0.006 0.000 2.184 104 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.264 104 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.264 104 G C -0.477 174.432 174.900 0.015 0.000 0.975 104 G CA 0.209 45.316 45.100 0.011 0.000 0.642 104 G HN 0.675 nan 8.290 nan 0.000 0.536 105 D N 0.346 120.754 120.400 0.014 0.000 2.389 105 D HA 0.461 5.100 4.640 -0.001 0.000 0.247 105 D C 1.048 177.372 176.300 0.040 0.000 1.128 105 D CA -0.082 53.932 54.000 0.023 0.000 0.884 105 D CB 0.466 41.276 40.800 0.016 0.000 1.194 105 D HN 0.332 nan 8.370 nan 0.000 0.441 106 R N 1.842 122.370 120.500 0.046 0.000 2.401 106 R HA 0.247 4.586 4.340 -0.001 0.000 0.299 106 R C 1.007 177.344 176.300 0.062 0.000 1.064 106 R CA 0.021 56.151 56.100 0.051 0.000 1.000 106 R CB 0.525 30.855 30.300 0.049 0.000 0.973 106 R HN 0.578 nan 8.270 nan 0.000 0.438 107 I N -1.336 119.268 120.570 0.057 0.000 4.327 107 I HA 0.502 4.671 4.170 -0.001 0.000 0.331 107 I C 0.278 176.419 176.117 0.039 0.000 1.348 107 I CA -0.220 61.114 61.300 0.056 0.000 1.152 107 I CB 0.822 38.858 38.000 0.060 0.000 1.151 107 I HN 0.507 nan 8.210 nan 0.000 0.410 108 A N 1.649 124.494 122.820 0.042 0.000 2.457 108 A HA 0.686 5.006 4.320 -0.001 0.000 0.305 108 A C -1.789 175.821 177.584 0.045 0.000 1.110 108 A CA -0.570 51.490 52.037 0.038 0.000 0.616 108 A CB 0.836 19.858 19.000 0.036 0.000 1.371 108 A HN 0.368 nan 8.150 nan 0.000 0.525 109 Q N -0.123 119.703 119.800 0.044 0.000 2.315 109 Q HA 0.710 5.050 4.340 -0.001 0.000 0.273 109 Q C -1.776 174.260 176.000 0.060 0.000 1.053 109 Q CA -0.802 55.034 55.803 0.055 0.000 0.817 109 Q CB 1.978 30.739 28.738 0.038 0.000 1.326 109 Q HN 0.985 nan 8.270 nan 0.000 0.423 110 L N 3.473 124.754 121.223 0.097 0.000 2.276 110 L HA 0.555 4.894 4.340 -0.001 0.000 0.286 110 L C -1.397 175.545 176.870 0.119 0.000 1.061 110 L CA -0.320 54.570 54.840 0.083 0.000 0.807 110 L CB 0.933 43.033 42.059 0.068 0.000 1.177 110 L HN 0.737 nan 8.230 nan 0.000 0.429 111 I N 6.250 126.831 120.570 0.020 0.000 2.406 111 I HA 0.261 4.431 4.170 -0.001 0.000 0.290 111 I C -0.568 175.492 176.117 -0.096 0.000 0.999 111 I CA -0.658 60.643 61.300 0.002 0.000 1.124 111 I CB 1.745 39.720 38.000 -0.041 0.000 1.289 111 I HN 0.470 nan 8.210 nan 0.000 0.441 112 L N 6.761 127.969 121.223 -0.025 0.000 2.358 112 L HA 0.298 4.638 4.340 -0.001 0.000 0.274 112 L C 0.110 176.916 176.870 -0.106 0.000 1.136 112 L CA -0.287 54.503 54.840 -0.083 0.000 0.970 112 L CB -0.549 41.514 42.059 0.007 0.000 1.314 112 L HN 0.559 nan 8.230 nan 0.000 0.427 113 E N 3.081 123.137 120.200 -0.240 0.000 2.223 113 E HA 0.141 4.491 4.350 -0.001 0.000 0.282 113 E C -0.468 176.111 176.600 -0.035 0.000 1.046 113 E CA -0.405 55.907 56.400 -0.146 0.000 0.857 113 E CB 0.899 30.478 29.700 -0.202 0.000 1.055 113 E HN 0.478 nan 8.360 nan 0.000 0.409 114 Q N 2.994 122.801 119.800 0.012 0.000 2.271 114 Q HA 0.210 4.550 4.340 -0.001 0.000 0.273 114 Q C 0.175 176.222 176.000 0.079 0.000 1.051 114 Q CA 0.335 56.164 55.803 0.043 0.000 0.901 114 Q CB 0.118 28.875 28.738 0.031 0.000 1.174 114 Q HN 0.497 nan 8.270 nan 0.000 0.385 115 I N -1.220 119.413 120.570 0.106 0.000 3.108 115 I HA 0.789 4.958 4.170 -0.001 0.000 0.312 115 I C -0.470 175.687 176.117 0.067 0.000 1.095 115 I CA -1.466 59.900 61.300 0.110 0.000 1.000 115 I CB 1.889 39.991 38.000 0.170 0.000 1.229 115 I HN 0.297 nan 8.210 nan 0.000 0.454 116 V N -0.240 119.703 119.914 0.048 0.000 2.823 116 V HA 0.869 4.988 4.120 -0.001 0.000 0.312 116 V C -0.283 175.823 176.094 0.019 0.000 1.072 116 V CA -0.048 62.270 62.300 0.030 0.000 0.937 116 V CB 1.468 33.305 31.823 0.023 0.000 1.013 116 V HN 1.014 nan 8.190 nan 0.000 0.430 117 T N 1.840 116.403 114.554 0.014 0.000 3.077 117 T HA 0.688 5.038 4.350 -0.001 0.000 0.359 117 T C -1.680 173.022 174.700 0.004 0.000 1.108 117 T CA -0.575 61.528 62.100 0.005 0.000 1.170 117 T CB 0.667 69.537 68.868 0.004 0.000 1.045 117 T HN 0.990 nan 8.240 nan 0.000 0.505 118 P HA 0.715 nan 4.420 nan 0.000 0.304 118 P C 0.367 177.666 177.300 -0.001 0.000 1.310 118 P CA -0.535 62.566 63.100 0.002 0.000 0.796 118 P CB 0.848 32.550 31.700 0.003 0.000 1.297 119 G N -0.836 107.964 108.800 -0.000 0.000 2.504 119 G HA2 0.485 4.445 3.960 -0.001 0.000 0.288 119 G HA3 0.485 4.445 3.960 -0.001 0.000 0.288 119 G C -0.435 174.463 174.900 -0.003 0.000 1.182 119 G CA -0.576 44.523 45.100 -0.002 0.000 0.894 119 G HN 0.341 nan 8.290 nan 0.000 0.521 120 V N -0.208 119.703 119.914 -0.004 0.000 2.837 120 V HA 0.721 4.841 4.120 -0.001 0.000 0.310 120 V C 0.496 176.588 176.094 -0.004 0.000 1.059 120 V CA -0.277 62.020 62.300 -0.005 0.000 1.004 120 V CB 1.566 33.385 31.823 -0.006 0.000 1.045 120 V HN 1.171 nan 8.190 nan 0.000 0.465 121 A N 2.582 125.400 122.820 -0.003 0.000 2.768 121 A HA 0.611 4.931 4.320 -0.001 0.000 0.298 121 A C -0.791 176.791 177.584 -0.003 0.000 1.159 121 A CA -0.440 51.595 52.037 -0.003 0.000 0.783 121 A CB 0.708 19.706 19.000 -0.002 0.000 1.333 121 A HN 0.622 nan 8.150 nan 0.000 0.412 122 V N 2.200 122.112 119.914 -0.003 0.000 2.617 122 V HA 0.292 4.411 4.120 -0.001 0.000 0.304 122 V C 0.785 176.877 176.094 -0.003 0.000 1.040 122 V CA 0.625 62.923 62.300 -0.003 0.000 1.149 122 V CB 0.578 32.399 31.823 -0.004 0.000 0.914 122 V HN 1.219 nan 8.190 nan 0.000 0.487 123 V N 3.507 123.419 119.914 -0.003 0.000 3.078 123 V HA 0.567 4.687 4.120 -0.001 0.000 0.311 123 V C 0.290 176.383 176.094 -0.002 0.000 1.138 123 V CA -0.770 61.528 62.300 -0.002 0.000 1.007 123 V CB 1.956 33.778 31.823 -0.002 0.000 1.045 123 V HN 0.433 nan 8.190 nan 0.000 0.432 124 L N 1.235 122.457 121.223 -0.002 0.000 2.217 124 L HA 0.373 4.713 4.340 -0.001 0.000 0.211 124 L C 0.621 177.490 176.870 -0.002 0.000 1.107 124 L CA 1.826 56.665 54.840 -0.002 0.000 0.783 124 L CB -0.721 41.337 42.059 -0.002 0.000 0.919 124 L HN 1.080 nan 8.230 nan 0.000 0.442 125 D N -3.348 117.051 120.400 -0.002 0.000 2.706 125 D HA 0.243 4.882 4.640 -0.001 0.000 0.225 125 D C 0.259 176.558 176.300 -0.001 0.000 1.241 125 D CA -0.413 53.586 54.000 -0.001 0.000 0.784 125 D CB 0.742 41.541 40.800 -0.001 0.000 1.521 125 D HN -0.137 nan 8.370 nan 0.000 0.461 126 L N 0.752 121.975 121.223 -0.001 0.000 2.298 126 L HA 0.428 4.768 4.340 -0.001 0.000 0.209 126 L C 0.076 176.946 176.870 -0.001 0.000 1.084 126 L CA 0.067 54.907 54.840 -0.001 0.000 0.816 126 L CB -0.256 41.803 42.059 -0.001 0.000 0.967 126 L HN 0.454 nan 8.230 nan 0.000 0.460 127 S N -0.534 115.166 115.700 -0.001 0.000 2.824 127 S HA -0.067 4.403 4.470 -0.001 0.000 0.853 127 S C -1.143 173.457 174.600 -0.000 0.000 0.868 127 S CA -1.067 57.133 58.200 -0.000 0.000 1.487 127 S CB -0.142 63.058 63.200 -0.000 0.000 1.068 127 S HN 0.324 nan 8.310 nan 0.000 0.222 128 D N 2.425 122.825 120.400 -0.000 0.000 2.389 128 D HA 0.500 5.139 4.640 -0.001 0.000 0.247 128 D C 0.867 177.167 176.300 -0.000 0.000 1.128 128 D CA 0.258 54.258 54.000 -0.000 0.000 0.884 128 D CB 0.631 41.430 40.800 -0.000 0.000 1.194 128 D HN 0.642 nan 8.370 nan 0.000 0.441 129 T N -2.102 112.452 114.554 0.000 0.000 2.905 129 T HA 0.699 5.048 4.350 -0.001 0.000 0.283 129 T C 1.004 175.704 174.700 0.000 0.000 1.031 129 T CA -0.441 61.660 62.100 0.000 0.000 1.002 129 T CB 1.384 70.252 68.868 0.000 0.000 1.200 129 T HN 0.201 nan 8.240 nan 0.000 0.560 130 A N 1.147 123.967 122.820 0.000 0.000 1.823 130 A HA 0.120 4.439 4.320 -0.001 0.000 0.214 130 A C 1.558 179.143 177.584 0.000 0.000 1.227 130 A CA 1.401 53.438 52.037 0.000 0.000 0.616 130 A CB -1.271 17.730 19.000 0.001 0.000 0.874 130 A HN 1.144 nan 8.150 nan 0.000 0.455 131 R N 0.000 120.500 120.500 0.001 0.000 2.786 131 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 131 R CA 0.000 56.100 56.100 0.000 0.000 0.921 131 R CB 0.000 30.300 30.300 0.001 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535