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 1gld_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFDKLKSLV SXXXXXXXTI EIIAPLSGEI VNIEDVPDVV FAEKIVGDGI DATA SEQUENCE AIKPTGNKMV APVDGTIGKI FETNHAFSIE SDSGVELFVH FGIDTVELKG DATA SEQUENCE EGFKRIAEEG QRVKVGDTVI EFDLPLLEEK AKSTLTPVVI SNMDEIKELI DATA SEQUENCE KLSGSVTVGE TPVIRIKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.566 174.900 -0.557 0.000 0.946 1 G CA 0.000 44.904 45.100 -0.326 0.000 0.502 2 L N -0.291 120.507 121.223 -0.708 0.000 2.455 2 L HA 0.851 5.192 4.340 0.002 0.000 0.264 2 L C 0.556 176.952 176.870 -0.791 0.000 0.968 2 L CA -0.965 53.443 54.840 -0.721 0.000 0.827 2 L CB 0.247 42.108 42.059 -0.331 0.000 1.317 2 L HN 0.093 nan 8.230 nan 0.000 0.407 3 F N 0.528 120.464 119.950 -0.024 0.000 2.789 3 F HA 0.199 4.727 4.527 0.002 0.000 0.300 3 F C 2.332 178.121 175.800 -0.019 0.000 1.132 3 F CA 0.850 58.839 58.000 -0.019 0.000 1.404 3 F CB -1.020 37.970 39.000 -0.016 0.000 1.114 3 F HN 0.790 nan 8.300 nan 0.000 0.584 4 D N 1.564 121.968 120.400 0.006 0.000 2.200 4 D HA -0.327 4.314 4.640 0.002 0.000 0.192 4 D C 2.201 178.512 176.300 0.019 0.000 1.008 4 D CA 2.628 56.631 54.000 0.005 0.000 0.872 4 D CB -0.719 nan 40.800 nan 0.000 0.923 4 D HN 0.417 nan 8.370 nan 0.000 0.447 5 K N -0.299 120.110 120.400 0.014 0.000 2.155 5 K HA 0.363 4.684 4.320 0.002 0.000 0.203 5 K C 1.553 178.182 176.600 0.048 0.000 1.052 5 K CA 1.026 57.326 56.287 0.022 0.000 0.948 5 K CB -0.847 31.657 32.500 0.006 0.000 0.728 5 K HN 0.704 nan 8.250 nan 0.000 0.448 6 L N -0.131 121.146 121.223 0.090 0.000 2.475 6 L HA 0.495 4.836 4.340 0.002 0.000 0.253 6 L C 0.856 177.762 176.870 0.061 0.000 1.198 6 L CA -0.792 54.102 54.840 0.090 0.000 0.814 6 L CB 0.385 42.522 42.059 0.130 0.000 1.134 6 L HN 0.268 nan 8.230 nan 0.000 0.478 7 K N 0.840 121.263 120.400 0.037 0.000 2.276 7 K HA 0.496 4.817 4.320 0.002 0.000 0.283 7 K C 0.083 176.691 176.600 0.013 0.000 1.044 7 K CA -0.207 56.093 56.287 0.021 0.000 0.944 7 K CB 0.708 33.215 32.500 0.012 0.000 1.012 7 K HN 0.783 nan 8.250 nan 0.000 0.472 8 S N 1.315 117.023 115.700 0.013 0.000 2.690 8 S HA 0.705 5.176 4.470 0.002 0.000 0.291 8 S C -0.059 174.540 174.600 -0.002 0.000 1.138 8 S CA -0.802 57.401 58.200 0.005 0.000 1.013 8 S CB 0.898 64.107 63.200 0.014 0.000 1.053 8 S HN 0.523 nan 8.310 nan 0.000 0.539 9 L N 1.564 122.782 121.223 -0.009 0.000 2.416 9 L HA 0.458 4.799 4.340 0.002 0.000 0.272 9 L C -0.734 176.135 176.870 -0.002 0.000 1.161 9 L CA 0.348 55.182 54.840 -0.008 0.000 0.845 9 L CB 1.072 43.122 42.059 -0.015 0.000 1.119 9 L HN 0.620 nan 8.230 nan 0.000 0.464 10 V N 4.605 124.519 119.914 -0.000 0.000 2.488 10 V HA 0.487 4.608 4.120 0.002 0.000 0.293 10 V C 0.653 176.749 176.094 0.003 0.000 1.027 10 V CA -0.274 62.028 62.300 0.003 0.000 0.862 10 V CB 1.286 33.113 31.823 0.005 0.000 1.008 10 V HN 1.064 nan 8.190 nan 0.000 0.428 20 I N 2.806 123.383 120.570 0.011 0.000 2.377 20 I HA 0.611 4.783 4.170 0.002 0.000 0.293 20 I C 0.227 176.351 176.117 0.012 0.000 0.987 20 I CA -0.606 60.702 61.300 0.013 0.000 1.185 20 I CB 1.691 39.700 38.000 0.016 0.000 1.341 20 I HN 0.505 nan 8.210 nan 0.000 0.455 21 E N 5.770 125.979 120.200 0.014 0.000 2.191 21 E HA 0.534 4.885 4.350 0.002 0.000 0.263 21 E C -1.207 175.403 176.600 0.016 0.000 0.881 21 E CA -0.719 55.688 56.400 0.013 0.000 0.757 21 E CB 2.289 31.996 29.700 0.012 0.000 1.147 21 E HN 0.466 nan 8.360 nan 0.000 0.414 22 I N 4.315 124.893 120.570 0.013 0.000 2.321 22 I HA 0.225 4.396 4.170 0.002 0.000 0.291 22 I C -0.405 175.720 176.117 0.014 0.000 0.998 22 I CA -0.329 60.980 61.300 0.015 0.000 1.227 22 I CB 0.889 38.895 38.000 0.010 0.000 1.368 22 I HN 0.414 nan 8.210 nan 0.000 0.466 23 I N 5.774 126.357 120.570 0.023 0.000 2.440 23 I HA 0.368 4.539 4.170 0.002 0.000 0.294 23 I C 0.627 176.760 176.117 0.028 0.000 0.995 23 I CA -0.108 61.207 61.300 0.025 0.000 1.306 23 I CB 1.357 39.376 38.000 0.032 0.000 1.407 23 I HN 0.632 nan 8.210 nan 0.000 0.501 24 A N 8.591 131.426 122.820 0.024 0.000 2.561 24 A HA 0.198 4.519 4.320 0.002 0.000 0.251 24 A C -1.729 175.886 177.584 0.052 0.000 1.062 24 A CA -0.409 51.645 52.037 0.028 0.000 0.761 24 A CB -0.527 18.488 19.000 0.025 0.000 0.986 24 A HN 0.620 nan 8.150 nan 0.000 0.510 25 P HA 0.178 nan 4.420 nan 0.000 0.252 25 P C 0.160 177.547 177.300 0.145 0.000 1.218 25 P CA 0.416 63.582 63.100 0.111 0.000 0.807 25 P CB 0.028 31.796 31.700 0.113 0.000 1.072 26 L N -3.528 117.769 121.223 0.123 0.000 2.654 26 L HA 0.725 5.066 4.340 0.002 0.000 0.257 26 L C -1.476 175.467 176.870 0.121 0.000 1.093 26 L CA -0.840 54.107 54.840 0.178 0.000 0.903 26 L CB 1.775 43.978 42.059 0.239 0.000 1.520 26 L HN -0.440 nan 8.230 nan 0.000 0.402 27 S N -0.772 115.011 115.700 0.138 0.000 2.689 27 S HA 1.034 5.505 4.470 0.002 0.000 0.306 27 S C -0.126 174.517 174.600 0.072 0.000 1.104 27 S CA 0.116 58.367 58.200 0.085 0.000 0.973 27 S CB 1.596 64.838 63.200 0.071 0.000 1.121 27 S HN 1.399 nan 8.310 nan 0.000 0.523 28 G N 0.898 109.723 108.800 0.042 0.000 2.247 28 G HA2 0.092 4.053 3.960 0.002 0.000 0.229 28 G HA3 0.092 4.053 3.960 0.002 0.000 0.229 28 G C -2.021 172.885 174.900 0.009 0.000 1.345 28 G CA -0.792 44.325 45.100 0.029 0.000 1.100 28 G HN 0.546 nan 8.290 nan 0.000 0.473 29 E N 0.358 120.556 120.200 -0.003 0.000 2.166 29 E HA 0.488 4.839 4.350 0.002 0.000 0.275 29 E C 0.155 176.738 176.600 -0.027 0.000 0.941 29 E CA -0.617 55.776 56.400 -0.013 0.000 0.784 29 E CB 1.933 31.626 29.700 -0.012 0.000 1.115 29 E HN 0.420 nan 8.360 nan 0.000 0.399 30 I N 2.609 123.162 120.570 -0.027 0.000 2.692 30 I HA 0.055 4.226 4.170 0.002 0.000 0.284 30 I C 0.146 176.238 176.117 -0.042 0.000 1.159 30 I CA 0.071 61.348 61.300 -0.038 0.000 1.423 30 I CB 0.568 38.550 38.000 -0.030 0.000 1.380 30 I HN 0.092 nan 8.210 nan 0.000 0.580 31 V N 4.828 124.707 119.914 -0.057 0.000 3.007 31 V HA 0.241 4.362 4.120 0.002 0.000 0.311 31 V C -0.520 175.540 176.094 -0.056 0.000 1.120 31 V CA -1.110 61.157 62.300 -0.055 0.000 0.980 31 V CB 2.305 34.088 31.823 -0.067 0.000 1.033 31 V HN 0.704 nan 8.190 nan 0.000 0.429 32 N N 1.689 120.364 118.700 -0.041 0.000 2.497 32 N HA 0.259 5.000 4.740 0.002 0.000 0.268 32 N C 0.933 176.420 175.510 -0.038 0.000 1.171 32 N CA -0.292 52.738 53.050 -0.033 0.000 0.948 32 N CB 0.884 39.359 38.487 -0.019 0.000 1.069 32 N HN 0.765 nan 8.380 nan 0.000 0.460 33 I N 1.801 122.350 120.570 -0.034 0.000 2.185 33 I HA -0.352 3.819 4.170 0.002 0.000 0.246 33 I C 1.848 177.965 176.117 0.000 0.000 1.088 33 I CA 1.566 62.849 61.300 -0.030 0.000 1.347 33 I CB -0.014 37.985 38.000 -0.002 0.000 1.041 33 I HN 0.586 nan 8.210 nan 0.000 0.415 34 E N 0.536 120.740 120.200 0.006 0.000 2.273 34 E HA -0.274 4.077 4.350 0.002 0.000 0.198 34 E C 1.361 177.966 176.600 0.008 0.000 1.002 34 E CA 1.497 57.906 56.400 0.014 0.000 0.828 34 E CB -0.825 28.880 29.700 0.008 0.000 0.747 34 E HN 0.710 nan 8.360 nan 0.000 0.491 35 D N 1.638 122.033 120.400 -0.009 0.000 2.312 35 D HA -0.050 4.591 4.640 0.002 0.000 0.211 35 D C 0.952 177.243 176.300 -0.014 0.000 0.964 35 D CA 0.127 54.118 54.000 -0.015 0.000 0.877 35 D CB -0.436 40.355 40.800 -0.016 0.000 0.924 35 D HN -0.006 nan 8.370 nan 0.000 0.515 36 V N 2.982 122.888 119.914 -0.012 0.000 2.585 36 V HA 0.071 4.193 4.120 0.002 0.000 0.296 36 V C -1.708 174.414 176.094 0.046 0.000 1.035 36 V CA -0.863 61.434 62.300 -0.004 0.000 1.084 36 V CB 0.839 32.641 31.823 -0.036 0.000 0.953 36 V HN 0.077 nan 8.190 nan 0.000 0.483 37 P HA 0.210 nan 4.420 nan 0.000 0.228 37 P C -0.584 176.765 177.300 0.082 0.000 1.748 37 P CA 0.368 63.498 63.100 0.049 0.000 0.909 37 P CB -0.013 31.708 31.700 0.034 0.000 1.882 38 D N -0.090 120.380 120.400 0.117 0.000 2.804 38 D HA -0.000 4.641 4.640 0.002 0.000 0.209 38 D C 1.075 177.430 176.300 0.092 0.000 1.314 38 D CA -0.434 53.636 54.000 0.117 0.000 0.894 38 D CB 1.823 42.737 40.800 0.191 0.000 1.615 38 D HN -0.261 nan 8.370 nan 0.000 0.571 39 V N 2.559 122.485 119.914 0.020 0.000 2.453 39 V HA -0.236 3.885 4.120 0.002 0.000 0.252 39 V C 2.516 178.577 176.094 -0.055 0.000 1.068 39 V CA 1.986 64.283 62.300 -0.006 0.000 1.070 39 V CB -1.222 30.588 31.823 -0.022 0.000 0.664 39 V HN 0.661 nan 8.190 nan 0.000 0.461 40 V N -3.460 116.355 119.914 -0.165 0.000 2.913 40 V HA -0.107 4.015 4.120 0.002 0.000 0.260 40 V C 2.167 178.093 176.094 -0.279 0.000 1.098 40 V CA 1.557 63.693 62.300 -0.274 0.000 1.121 40 V CB -0.969 30.605 31.823 -0.415 0.000 0.714 40 V HN 0.321 nan 8.190 nan 0.000 0.487 41 F N 1.639 121.577 119.950 -0.019 0.000 2.164 41 F HA 0.437 4.965 4.527 0.002 0.000 0.287 41 F C 2.727 178.516 175.800 -0.018 0.000 1.086 41 F CA 1.083 59.071 58.000 -0.019 0.000 1.249 41 F CB -1.250 37.732 39.000 -0.031 0.000 1.059 41 F HN 0.190 nan 8.300 nan 0.000 0.490 42 A N -0.207 122.729 122.820 0.194 0.000 1.972 42 A HA -0.139 4.182 4.320 0.002 0.000 0.219 42 A C 1.700 179.318 177.584 0.056 0.000 1.169 42 A CA 1.560 53.654 52.037 0.096 0.000 0.635 42 A CB -0.701 18.340 19.000 0.069 0.000 0.810 42 A HN 0.480 nan 8.150 nan 0.000 0.446 43 E N -0.538 119.685 120.200 0.039 0.000 2.444 43 E HA 0.128 4.479 4.350 0.002 0.000 0.191 43 E C -0.634 175.975 176.600 0.015 0.000 1.041 43 E CA -0.138 56.273 56.400 0.017 0.000 0.883 43 E CB 0.044 29.744 29.700 0.001 0.000 1.024 43 E HN 0.546 nan 8.360 nan 0.000 0.470 44 K N 0.145 120.567 120.400 0.038 0.000 3.071 44 K HA -0.220 4.101 4.320 0.002 0.000 0.262 44 K C 0.516 177.123 176.600 0.011 0.000 0.977 44 K CA 0.243 56.555 56.287 0.043 0.000 0.721 44 K CB -1.602 30.923 32.500 0.042 0.000 1.293 44 K HN 0.130 nan 8.250 nan 0.000 0.475 45 I N -0.529 120.029 120.570 -0.021 0.000 2.233 45 I HA -0.190 3.982 4.170 0.002 0.000 0.243 45 I C 2.039 178.121 176.117 -0.058 0.000 1.093 45 I CA 1.102 62.372 61.300 -0.050 0.000 1.380 45 I CB -0.129 37.821 38.000 -0.085 0.000 1.067 45 I HN 0.177 nan 8.210 nan 0.000 0.413 46 V N -0.192 119.675 119.914 -0.078 0.000 2.809 46 V HA 0.315 4.436 4.120 0.002 0.000 0.256 46 V C 1.155 177.257 176.094 0.013 0.000 1.080 46 V CA 0.968 63.229 62.300 -0.065 0.000 1.102 46 V CB -1.629 30.134 31.823 -0.099 0.000 0.705 46 V HN 0.585 nan 8.190 nan 0.000 0.475 47 G N -0.935 107.895 108.800 0.050 0.000 2.368 47 G HA2 0.260 4.221 3.960 0.002 0.000 0.269 47 G HA3 0.260 4.221 3.960 0.002 0.000 0.269 47 G C -2.270 172.677 174.900 0.079 0.000 1.291 47 G CA -0.193 44.944 45.100 0.061 0.000 0.903 47 G HN 0.085 nan 8.290 nan 0.000 0.483 48 D N -0.984 119.456 120.400 0.066 0.000 2.490 48 D HA 0.812 5.453 4.640 0.002 0.000 0.232 48 D C 0.547 176.872 176.300 0.041 0.000 1.053 48 D CA 1.014 55.046 54.000 0.053 0.000 0.914 48 D CB 1.855 42.674 40.800 0.032 0.000 1.431 48 D HN 1.558 nan 8.370 nan 0.000 0.483 49 G N -0.236 108.577 108.800 0.021 0.000 2.356 49 G HA2 0.312 4.273 3.960 0.002 0.000 0.266 49 G HA3 0.312 4.273 3.960 0.002 0.000 0.266 49 G C -1.252 173.632 174.900 -0.028 0.000 1.312 49 G CA -0.126 44.970 45.100 -0.006 0.000 0.922 49 G HN 0.534 nan 8.290 nan 0.000 0.480 50 I N -0.728 119.810 120.570 -0.054 0.000 3.474 50 I HA 0.985 5.157 4.170 0.002 0.000 0.294 50 I C 0.557 176.599 176.117 -0.125 0.000 1.185 50 I CA -1.156 60.100 61.300 -0.073 0.000 1.003 50 I CB 1.262 39.226 38.000 -0.060 0.000 1.327 50 I HN 1.493 nan 8.210 nan 0.000 0.541 51 A N 1.217 123.957 122.820 -0.133 0.000 2.515 51 A HA 0.935 5.256 4.320 0.002 0.000 0.296 51 A C -1.048 176.447 177.584 -0.148 0.000 1.094 51 A CA -0.564 51.360 52.037 -0.187 0.000 0.718 51 A CB 1.298 20.179 19.000 -0.199 0.000 1.307 51 A HN 0.662 nan 8.150 nan 0.000 0.408 52 I N 1.086 121.552 120.570 -0.173 0.000 2.571 52 I HA 0.292 4.463 4.170 0.002 0.000 0.289 52 I C -0.450 175.584 176.117 -0.138 0.000 1.115 52 I CA -0.726 60.500 61.300 -0.123 0.000 1.045 52 I CB 2.206 40.150 38.000 -0.093 0.000 1.238 52 I HN 0.497 nan 8.210 nan 0.000 0.424 53 K N 7.630 127.975 120.400 -0.092 0.000 2.310 53 K HA 0.376 4.697 4.320 0.002 0.000 0.290 53 K C -2.495 174.090 176.600 -0.024 0.000 1.077 53 K CA -1.507 54.733 56.287 -0.077 0.000 0.922 53 K CB 1.177 33.645 32.500 -0.052 0.000 1.057 53 K HN 0.199 nan 8.250 nan 0.000 0.479 54 P HA 0.119 nan 4.420 nan 0.000 0.277 54 P C 0.389 177.767 177.300 0.129 0.000 1.240 54 P CA -0.216 62.945 63.100 0.102 0.000 0.798 54 P CB 0.933 32.757 31.700 0.207 0.000 0.979 55 T N -0.984 113.654 114.554 0.141 0.000 3.033 55 T HA 0.463 4.814 4.350 0.002 0.000 0.248 55 T C 0.832 175.591 174.700 0.099 0.000 1.040 55 T CA 0.582 62.743 62.100 0.101 0.000 1.133 55 T CB -0.459 68.445 68.868 0.061 0.000 0.895 55 T HN 0.703 nan 8.240 nan 0.000 0.465 56 G N -0.970 107.902 108.800 0.121 0.000 2.316 56 G HA2 0.413 4.374 3.960 0.002 0.000 0.296 56 G HA3 0.413 4.374 3.960 0.002 0.000 0.296 56 G C 0.290 175.063 174.900 -0.213 0.000 1.399 56 G CA 0.400 45.513 45.100 0.021 0.000 0.833 56 G HN 0.777 nan 8.290 nan 0.000 0.565 57 N N -1.086 117.303 118.700 -0.519 0.000 2.646 57 N HA -0.270 4.471 4.740 0.002 0.000 0.232 57 N C 0.786 175.670 175.510 -1.044 0.000 0.759 57 N CA 3.840 56.458 53.050 -0.720 0.000 1.849 57 N CB -1.398 36.891 38.487 -0.329 0.000 0.898 57 N HN 2.225 nan 8.380 nan 0.000 0.580 58 K N -2.381 117.567 120.400 -0.753 0.000 2.587 58 K HA 0.700 5.021 4.320 0.002 0.000 0.276 58 K C -1.438 175.337 176.600 0.292 0.000 0.956 58 K CA -0.699 55.421 56.287 -0.278 0.000 0.857 58 K CB 1.067 33.476 32.500 -0.152 0.000 1.431 58 K HN 0.349 nan 8.250 nan 0.000 0.420 59 M N 2.597 122.453 119.600 0.426 0.000 2.364 59 M HA 0.521 5.002 4.480 0.002 0.000 0.334 59 M C -0.657 175.760 176.300 0.196 0.000 1.107 59 M CA -1.101 54.422 55.300 0.372 0.000 0.988 59 M CB 2.089 34.947 32.600 0.430 0.000 1.673 59 M HN 0.619 nan 8.290 nan 0.000 0.441 60 V N -0.054 119.968 119.914 0.180 0.000 3.078 60 V HA 0.950 5.071 4.120 0.002 0.000 0.311 60 V C -0.211 175.979 176.094 0.159 0.000 1.138 60 V CA -1.203 61.157 62.300 0.100 0.000 1.007 60 V CB 1.570 33.437 31.823 0.073 0.000 1.045 60 V HN 0.987 nan 8.190 nan 0.000 0.432 61 A N 3.560 126.437 122.820 0.096 0.000 2.587 61 A HA 0.521 4.843 4.320 0.002 0.000 0.235 61 A C -1.737 175.929 177.584 0.136 0.000 1.044 61 A CA 0.051 52.179 52.037 0.151 0.000 0.754 61 A CB -0.351 18.697 19.000 0.080 0.000 0.968 61 A HN 0.896 nan 8.150 nan 0.000 0.509 62 P HA 0.239 nan 4.420 nan 0.000 0.282 62 P C -0.524 176.818 177.300 0.069 0.000 1.373 62 P CA 0.528 63.683 63.100 0.091 0.000 1.001 62 P CB 0.003 31.745 31.700 0.071 0.000 1.489 63 V N -4.347 115.614 119.914 0.079 0.000 3.167 63 V HA 0.483 4.604 4.120 0.002 0.000 0.293 63 V C -1.486 174.644 176.094 0.061 0.000 1.379 63 V CA -1.123 61.214 62.300 0.061 0.000 1.019 63 V CB 2.245 34.104 31.823 0.060 0.000 1.115 63 V HN -0.222 nan 8.190 nan 0.000 0.442 64 D N 1.576 122.004 120.400 0.047 0.000 2.345 64 D HA 0.645 5.286 4.640 0.002 0.000 0.247 64 D C 0.430 176.760 176.300 0.049 0.000 1.108 64 D CA 1.109 55.135 54.000 0.043 0.000 0.894 64 D CB 1.880 42.700 40.800 0.032 0.000 1.203 64 D HN 1.372 nan 8.370 nan 0.000 0.430 65 G N 0.581 109.412 108.800 0.051 0.000 2.336 65 G HA2 0.294 4.255 3.960 0.002 0.000 0.286 65 G HA3 0.294 4.255 3.960 0.002 0.000 0.286 65 G C -1.476 173.459 174.900 0.059 0.000 1.269 65 G CA -0.687 44.447 45.100 0.056 0.000 0.873 65 G HN 0.431 nan 8.290 nan 0.000 0.494 66 T N 0.050 114.645 114.554 0.069 0.000 2.824 66 T HA 0.547 4.898 4.350 0.002 0.000 0.282 66 T C 0.017 174.775 174.700 0.096 0.000 0.993 66 T CA -0.276 61.864 62.100 0.068 0.000 0.967 66 T CB 1.887 70.788 68.868 0.055 0.000 0.960 66 T HN 1.453 nan 8.240 nan 0.000 0.441 67 I N 1.625 122.249 120.570 0.089 0.000 2.648 67 I HA 0.578 4.749 4.170 0.002 0.000 0.284 67 I C 0.829 177.029 176.117 0.138 0.000 1.153 67 I CA 0.349 61.729 61.300 0.133 0.000 1.426 67 I CB 0.367 38.415 38.000 0.080 0.000 1.381 67 I HN 0.706 nan 8.210 nan 0.000 0.571 68 G N 5.210 114.125 108.800 0.191 0.000 2.571 68 G HA2 0.454 4.415 3.960 0.002 0.000 0.225 68 G HA3 0.454 4.415 3.960 0.002 0.000 0.225 68 G C 0.371 175.380 174.900 0.182 0.000 1.731 68 G CA 0.263 45.459 45.100 0.160 0.000 0.858 68 G HN 0.883 nan 8.290 nan 0.000 0.611 69 K N 0.091 120.640 120.400 0.247 0.000 2.110 69 K HA 0.758 5.079 4.320 0.002 0.000 0.263 69 K C -0.764 176.061 176.600 0.375 0.000 0.975 69 K CA -0.571 55.884 56.287 0.279 0.000 0.895 69 K CB 0.803 nan 32.500 nan 0.000 1.060 69 K HN 0.374 nan 8.250 nan 0.000 0.448 70 I N 2.893 123.665 120.570 0.336 0.000 2.517 70 I HA 0.282 4.453 4.170 0.002 0.000 0.280 70 I C -0.869 175.488 176.117 0.401 0.000 1.061 70 I CA -0.874 60.641 61.300 0.357 0.000 1.091 70 I CB 0.979 39.104 38.000 0.209 0.000 1.205 70 I HN 0.506 nan 8.210 nan 0.000 0.459 71 F N 4.337 124.403 119.950 0.192 0.000 2.623 71 F HA -0.060 4.468 4.527 0.002 0.000 0.386 71 F C 1.979 177.856 175.800 0.129 0.000 1.068 71 F CA 0.447 58.558 58.000 0.186 0.000 1.265 71 F CB 0.237 39.423 39.000 0.310 0.000 1.026 71 F HN 0.613 nan 8.300 nan 0.000 0.568 72 E N 1.252 121.574 120.200 0.203 0.000 2.147 72 E HA -0.299 4.052 4.350 0.002 0.000 0.199 72 E C 1.721 178.385 176.600 0.108 0.000 1.005 72 E CA 1.785 58.251 56.400 0.110 0.000 0.810 72 E CB 0.054 29.779 29.700 0.042 0.000 0.736 72 E HN 0.681 nan 8.360 nan 0.000 0.460 73 T N 0.914 115.539 114.554 0.117 0.000 3.188 73 T HA -0.015 4.336 4.350 0.002 0.000 0.250 73 T C -0.280 174.398 174.700 -0.037 0.000 1.077 73 T CA 0.386 62.484 62.100 -0.003 0.000 0.967 73 T CB -0.663 68.122 68.868 -0.138 0.000 1.006 73 T HN 0.357 nan 8.240 nan 0.000 0.552 74 N N 3.027 121.806 118.700 0.131 0.000 2.777 74 N HA -0.239 4.502 4.740 0.002 0.000 0.290 74 N C 0.168 175.589 175.510 -0.148 0.000 1.040 74 N CA 1.476 54.595 53.050 0.116 0.000 0.819 74 N CB -1.855 36.707 38.487 0.125 0.000 0.952 74 N HN 0.792 nan 8.380 nan 0.000 0.584 75 H N -2.215 116.538 119.070 -0.529 0.000 3.540 75 H HA 0.671 5.228 4.556 0.002 0.000 0.259 75 H C -0.072 174.951 175.328 -0.509 0.000 1.197 75 H CA 0.020 55.464 56.048 -1.007 0.000 1.136 75 H CB -0.184 28.765 29.762 -1.354 0.000 1.605 75 H HN 0.671 nan 8.280 nan 0.000 0.657 76 A N 0.558 123.060 122.820 -0.530 0.000 2.605 76 A HA 0.589 4.911 4.320 0.002 0.000 0.294 76 A C -1.800 175.715 177.584 -0.114 0.000 1.062 76 A CA -0.478 51.208 52.037 -0.585 0.000 0.682 76 A CB 1.492 19.819 19.000 -1.122 0.000 1.278 76 A HN 0.379 nan 8.150 nan 0.000 0.410 77 F N -0.366 119.474 119.950 -0.184 0.000 2.741 77 F HA 0.878 5.406 4.527 0.002 0.000 0.313 77 F C -0.334 175.572 175.800 0.176 0.000 1.153 77 F CA -0.169 57.874 58.000 0.071 0.000 0.931 77 F CB 1.096 40.130 39.000 0.056 0.000 1.335 77 F HN 1.135 nan 8.300 nan 0.000 0.460 78 S N 2.577 118.513 115.700 0.393 0.000 2.671 78 S HA 0.900 5.372 4.470 0.002 0.000 0.299 78 S C -1.298 173.508 174.600 0.344 0.000 1.116 78 S CA -0.592 57.767 58.200 0.265 0.000 0.912 78 S CB 2.008 65.389 63.200 0.301 0.000 1.130 78 S HN 1.467 nan 8.310 nan 0.000 0.501 79 I N 0.015 120.717 120.570 0.221 0.000 2.771 79 I HA 0.606 4.777 4.170 0.002 0.000 0.291 79 I C -1.136 175.065 176.117 0.139 0.000 1.527 79 I CA -0.269 61.164 61.300 0.220 0.000 1.024 79 I CB 1.265 39.455 38.000 0.317 0.000 1.388 79 I HN 1.016 nan 8.210 nan 0.000 0.447 80 E N 4.418 124.688 120.200 0.115 0.000 2.175 80 E HA 0.642 4.993 4.350 0.002 0.000 0.278 80 E C -0.271 176.374 176.600 0.074 0.000 0.969 80 E CA -0.283 56.167 56.400 0.083 0.000 0.796 80 E CB 1.572 31.312 29.700 0.068 0.000 1.104 80 E HN 0.706 nan 8.360 nan 0.000 0.395 81 S N 1.222 116.960 115.700 0.062 0.000 2.617 81 S HA 0.230 4.701 4.470 0.002 0.000 0.269 81 S C 0.098 174.724 174.600 0.043 0.000 1.292 81 S CA -0.513 57.719 58.200 0.053 0.000 1.010 81 S CB 1.248 64.475 63.200 0.046 0.000 0.944 81 S HN 0.542 nan 8.310 nan 0.000 0.536 82 D N 1.122 121.545 120.400 0.039 0.000 2.351 82 D HA -0.041 4.600 4.640 0.002 0.000 0.216 82 D C 1.617 177.933 176.300 0.027 0.000 0.968 82 D CA 1.264 55.283 54.000 0.032 0.000 0.899 82 D CB -0.233 40.584 40.800 0.028 0.000 0.907 82 D HN 0.686 nan 8.370 nan 0.000 0.514 83 S N -1.157 114.560 115.700 0.028 0.000 2.577 83 S HA 0.329 4.800 4.470 0.002 0.000 0.219 83 S C 1.287 175.901 174.600 0.024 0.000 0.962 83 S CA 0.213 58.427 58.200 0.024 0.000 0.921 83 S CB 0.395 63.609 63.200 0.023 0.000 0.789 83 S HN 0.195 nan 8.310 nan 0.000 0.497 84 G N 0.489 109.306 108.800 0.027 0.000 2.470 84 G HA2 -0.121 3.840 3.960 0.002 0.000 0.286 84 G HA3 -0.121 3.840 3.960 0.002 0.000 0.286 84 G C -0.462 174.454 174.900 0.027 0.000 1.115 84 G CA -0.049 45.067 45.100 0.026 0.000 1.122 84 G HN 0.844 nan 8.290 nan 0.000 0.522 85 V N -0.497 119.437 119.914 0.033 0.000 2.760 85 V HA 0.871 4.992 4.120 0.002 0.000 0.309 85 V C 0.163 176.284 176.094 0.045 0.000 1.077 85 V CA -0.036 62.285 62.300 0.035 0.000 0.910 85 V CB 1.892 33.735 31.823 0.033 0.000 1.008 85 V HN 1.171 nan 8.190 nan 0.000 0.424 86 E N 4.710 124.938 120.200 0.047 0.000 2.133 86 E HA 0.786 5.137 4.350 0.002 0.000 0.274 86 E C -1.191 175.452 176.600 0.072 0.000 0.930 86 E CA -0.383 56.054 56.400 0.061 0.000 0.770 86 E CB 1.657 31.391 29.700 0.057 0.000 1.104 86 E HN 0.645 nan 8.360 nan 0.000 0.403 87 L N 1.387 122.656 121.223 0.078 0.000 2.333 87 L HA 0.812 5.153 4.340 0.002 0.000 0.269 87 L C -0.626 176.295 176.870 0.086 0.000 1.010 87 L CA -1.030 53.845 54.840 0.057 0.000 0.818 87 L CB 1.936 43.999 42.059 0.006 0.000 1.306 87 L HN 0.712 nan 8.230 nan 0.000 0.430 88 F N 2.399 122.267 119.950 -0.136 0.000 2.539 88 F HA 0.713 5.241 4.527 0.002 0.000 0.318 88 F C -1.239 174.391 175.800 -0.282 0.000 1.135 88 F CA -0.835 57.047 58.000 -0.196 0.000 0.915 88 F CB 1.561 40.516 39.000 -0.074 0.000 1.176 88 F HN 0.020 nan 8.300 nan 0.000 0.440 89 V N 6.403 125.583 119.914 -1.222 0.000 2.487 89 V HA 0.344 4.465 4.120 0.002 0.000 0.298 89 V C -1.032 174.385 176.094 -1.129 0.000 1.028 89 V CA -0.601 61.059 62.300 -1.067 0.000 0.860 89 V CB 1.495 32.744 31.823 -0.957 0.000 0.991 89 V HN 0.799 nan 8.190 nan 0.000 0.427 90 H N 5.354 123.827 119.070 -0.995 0.000 2.970 90 H HA 0.317 4.874 4.556 0.002 0.000 0.315 90 H C -1.225 173.781 175.328 -0.537 0.000 0.992 90 H CA -0.576 54.976 56.048 -0.827 0.000 1.363 90 H CB 1.204 30.537 29.762 -0.715 0.000 1.532 90 H HN 0.605 nan 8.280 nan 0.000 0.514 91 F N 4.893 124.293 119.950 -0.918 0.000 2.578 91 F HA 0.295 4.823 4.527 0.002 0.000 0.381 91 F C 1.155 176.633 175.800 -0.537 0.000 1.069 91 F CA 1.847 59.486 58.000 -0.602 0.000 1.231 91 F CB 0.105 38.851 39.000 -0.423 0.000 1.086 91 F HN 0.913 nan 8.300 nan 0.000 0.564 92 G N 5.288 113.438 108.800 -1.083 0.000 2.740 92 G HA2 -0.259 3.703 3.960 0.002 0.000 0.250 92 G HA3 -0.259 3.703 3.960 0.002 0.000 0.250 92 G C -0.977 173.887 174.900 -0.059 0.000 1.358 92 G CA -0.152 44.615 45.100 -0.555 0.000 0.897 92 G HN 1.514 nan 8.290 nan 0.000 0.567 93 I N -2.827 117.789 120.570 0.077 0.000 2.355 93 I HA 0.732 4.903 4.170 0.002 0.000 0.288 93 I C 0.394 176.659 176.117 0.247 0.000 0.999 93 I CA 0.153 61.581 61.300 0.213 0.000 1.163 93 I CB 1.701 39.816 38.000 0.193 0.000 1.316 93 I HN 0.679 nan 8.210 nan 0.000 0.454 94 D N 2.826 123.424 120.400 0.330 0.000 3.046 94 D HA -0.215 4.426 4.640 0.002 0.000 0.210 94 D C 1.215 177.670 176.300 0.259 0.000 1.124 94 D CA 1.681 55.838 54.000 0.262 0.000 0.986 94 D CB -1.189 39.710 40.800 0.165 0.000 1.118 94 D HN 0.888 nan 8.370 nan 0.000 0.416 95 T N -1.810 112.945 114.554 0.334 0.000 2.896 95 T HA -0.222 4.129 4.350 0.002 0.000 0.270 95 T C 1.919 176.611 174.700 -0.013 0.000 1.104 95 T CA 1.142 63.402 62.100 0.267 0.000 1.115 95 T CB -0.148 68.968 68.868 0.415 0.000 0.843 95 T HN 0.300 nan 8.240 nan 0.000 0.523 96 V N 2.485 122.396 119.914 -0.005 0.000 2.720 96 V HA -0.194 3.927 4.120 0.002 0.000 0.256 96 V C 2.674 178.740 176.094 -0.046 0.000 1.082 96 V CA 2.125 64.322 62.300 -0.172 0.000 1.101 96 V CB -0.607 31.268 31.823 0.086 0.000 0.693 96 V HN 0.755 nan 8.190 nan 0.000 0.479 97 E N -0.644 119.577 120.200 0.036 0.000 2.150 97 E HA -0.211 4.140 4.350 0.002 0.000 0.193 97 E C 1.984 178.613 176.600 0.048 0.000 0.985 97 E CA 1.047 57.475 56.400 0.048 0.000 0.814 97 E CB -0.428 29.314 29.700 0.069 0.000 0.752 97 E HN 0.484 nan 8.360 nan 0.000 0.466 98 L N 1.140 122.403 121.223 0.068 0.000 2.353 98 L HA -0.040 4.301 4.340 0.002 0.000 0.220 98 L C 0.740 177.655 176.870 0.076 0.000 1.133 98 L CA 1.364 56.264 54.840 0.099 0.000 0.798 98 L CB -1.035 41.138 42.059 0.191 0.000 0.922 98 L HN 0.206 nan 8.230 nan 0.000 0.445 99 K N -0.628 119.790 120.400 0.030 0.000 3.181 99 K HA -0.198 4.123 4.320 0.002 0.000 0.269 99 K C 1.019 177.648 176.600 0.049 0.000 1.097 99 K CA 0.257 56.557 56.287 0.021 0.000 0.783 99 K CB -1.929 30.590 32.500 0.032 0.000 1.267 99 K HN 0.489 nan 8.250 nan 0.000 0.484 100 G N 0.416 109.248 108.800 0.054 0.000 2.175 100 G HA2 -0.386 3.575 3.960 0.002 0.000 0.265 100 G HA3 -0.386 3.575 3.960 0.002 0.000 0.265 100 G C -0.144 174.926 174.900 0.283 0.000 0.979 100 G CA 0.742 45.935 45.100 0.155 0.000 0.663 100 G HN 0.589 nan 8.290 nan 0.000 0.533 101 E N 0.029 120.364 120.200 0.225 0.000 2.152 101 E HA 0.475 4.826 4.350 0.002 0.000 0.285 101 E C 1.243 177.848 176.600 0.008 0.000 1.043 101 E CA 0.404 56.873 56.400 0.115 0.000 0.839 101 E CB -0.063 29.674 29.700 0.062 0.000 1.069 101 E HN 1.166 nan 8.360 nan 0.000 0.399 102 G N 4.106 112.819 108.800 -0.144 0.000 2.260 102 G HA2 -0.191 3.770 3.960 0.002 0.000 0.179 102 G HA3 -0.191 3.770 3.960 0.002 0.000 0.179 102 G C -0.407 174.066 174.900 -0.711 0.000 1.002 102 G CA -0.372 44.447 45.100 -0.467 0.000 0.677 102 G HN 0.453 nan 8.290 nan 0.000 0.486 103 F N 0.658 120.601 119.950 -0.012 0.000 2.523 103 F HA 0.813 5.341 4.527 0.002 0.000 0.329 103 F C 0.346 176.155 175.800 0.015 0.000 1.061 103 F CA -0.653 57.352 58.000 0.007 0.000 0.967 103 F CB 2.442 41.443 39.000 0.001 0.000 1.218 103 F HN 0.133 nan 8.300 nan 0.000 0.480 104 K N 1.798 122.327 120.400 0.215 0.000 2.588 104 K HA 0.493 4.814 4.320 0.002 0.000 0.250 104 K C -1.499 175.164 176.600 0.106 0.000 0.972 104 K CA -1.020 55.335 56.287 0.114 0.000 0.821 104 K CB 1.671 34.196 32.500 0.042 0.000 1.249 104 K HN 0.824 nan 8.250 nan 0.000 0.442 105 R N 3.792 124.341 120.500 0.082 0.000 2.242 105 R HA 0.419 4.760 4.340 0.002 0.000 0.334 105 R C 0.587 176.899 176.300 0.021 0.000 1.071 105 R CA -0.034 56.099 56.100 0.054 0.000 0.922 105 R CB 0.058 30.390 30.300 0.054 0.000 1.023 105 R HN 0.772 nan 8.270 nan 0.000 0.458 106 I N 3.464 124.034 120.570 -0.000 0.000 2.594 106 I HA 0.186 4.357 4.170 0.002 0.000 0.237 106 I C 1.174 177.276 176.117 -0.026 0.000 1.071 106 I CA 1.107 62.398 61.300 -0.016 0.000 1.427 106 I CB -0.647 37.339 38.000 -0.024 0.000 1.218 106 I HN 0.760 nan 8.210 nan 0.000 0.444 107 A N 0.582 123.370 122.820 -0.053 0.000 2.307 107 A HA 0.534 4.855 4.320 0.002 0.000 0.271 107 A C 0.310 177.875 177.584 -0.032 0.000 1.188 107 A CA 0.528 52.531 52.037 -0.057 0.000 0.810 107 A CB -0.457 18.480 19.000 -0.104 0.000 1.123 107 A HN 0.365 nan 8.150 nan 0.000 0.509 108 E N -1.453 118.734 120.200 -0.022 0.000 2.343 108 E HA 0.451 4.802 4.350 0.002 0.000 0.270 108 E C 0.215 176.823 176.600 0.014 0.000 0.895 108 E CA -0.070 56.331 56.400 0.003 0.000 0.767 108 E CB 0.598 30.303 29.700 0.008 0.000 1.248 108 E HN 0.671 nan 8.360 nan 0.000 0.440 109 E N 0.176 120.397 120.200 0.035 0.000 2.394 109 E HA -0.154 4.198 4.350 0.002 0.000 0.202 109 E C 1.164 177.797 176.600 0.054 0.000 1.029 109 E CA 1.379 57.813 56.400 0.057 0.000 0.855 109 E CB 0.098 29.839 29.700 0.070 0.000 0.770 109 E HN 0.679 nan 8.360 nan 0.000 0.527 110 G N 0.700 109.522 108.800 0.038 0.000 3.528 110 G HA2 -0.054 3.907 3.960 0.002 0.000 0.266 110 G HA3 -0.054 3.907 3.960 0.002 0.000 0.266 110 G C 0.228 175.148 174.900 0.033 0.000 1.004 110 G CA -0.447 44.677 45.100 0.039 0.000 0.853 110 G HN 0.082 nan 8.290 nan 0.000 0.501 111 Q N 0.512 120.326 119.800 0.023 0.000 2.395 111 Q HA 0.440 4.781 4.340 0.002 0.000 0.271 111 Q C -0.156 175.858 176.000 0.022 0.000 1.026 111 Q CA -0.088 55.725 55.803 0.016 0.000 0.900 111 Q CB 0.380 29.121 28.738 0.005 0.000 1.266 111 Q HN 0.237 nan 8.270 nan 0.000 0.430 112 R N 1.615 122.127 120.500 0.020 0.000 2.357 112 R HA 0.588 4.929 4.340 0.002 0.000 0.296 112 R C -0.034 176.278 176.300 0.019 0.000 1.052 112 R CA -0.001 56.114 56.100 0.024 0.000 0.988 112 R CB 0.534 30.848 30.300 0.023 0.000 1.025 112 R HN 0.822 nan 8.270 nan 0.000 0.469 113 V N -2.978 116.951 119.914 0.025 0.000 3.007 113 V HA 0.990 5.111 4.120 0.002 0.000 0.311 113 V C 0.102 176.213 176.094 0.027 0.000 1.120 113 V CA -0.903 61.409 62.300 0.020 0.000 0.980 113 V CB 1.281 33.112 31.823 0.014 0.000 1.033 113 V HN 1.222 nan 8.190 nan 0.000 0.429 114 K N 1.212 121.625 120.400 0.022 0.000 2.109 114 K HA 0.834 5.155 4.320 0.002 0.000 0.243 114 K C -0.141 176.477 176.600 0.031 0.000 1.006 114 K CA -0.250 56.052 56.287 0.025 0.000 0.917 114 K CB 1.273 nan 32.500 nan 0.000 1.081 114 K HN 1.189 nan 8.250 nan 0.000 0.468 115 V N 1.134 121.068 119.914 0.033 0.000 2.673 115 V HA 0.411 4.532 4.120 0.002 0.000 0.303 115 V C 1.853 177.968 176.094 0.035 0.000 1.046 115 V CA 1.863 64.187 62.300 0.040 0.000 1.126 115 V CB 0.401 32.246 31.823 0.036 0.000 0.934 115 V HN 1.538 nan 8.190 nan 0.000 0.487 116 G N 3.620 112.445 108.800 0.041 0.000 2.308 116 G HA2 -0.194 3.767 3.960 0.002 0.000 0.221 116 G HA3 -0.194 3.767 3.960 0.002 0.000 0.221 116 G C -0.103 174.811 174.900 0.023 0.000 1.032 116 G CA -0.057 45.063 45.100 0.034 0.000 0.623 116 G HN 0.798 nan 8.290 nan 0.000 0.506 117 D N 2.322 122.730 120.400 0.013 0.000 2.506 117 D HA 0.371 5.012 4.640 0.002 0.000 0.234 117 D C 0.621 176.910 176.300 -0.019 0.000 1.143 117 D CA 0.787 54.785 54.000 -0.004 0.000 0.871 117 D CB 0.143 40.938 40.800 -0.008 0.000 1.190 117 D HN 0.245 nan 8.370 nan 0.000 0.459 118 T N 1.329 115.868 114.554 -0.024 0.000 2.888 118 T HA 0.165 4.516 4.350 0.002 0.000 0.301 118 T C 1.346 175.999 174.700 -0.078 0.000 1.001 118 T CA -0.604 61.476 62.100 -0.033 0.000 1.147 118 T CB 1.227 70.078 68.868 -0.028 0.000 0.931 118 T HN 0.243 nan 8.240 nan 0.000 0.541 119 V N 3.380 123.224 119.914 -0.116 0.000 2.788 119 V HA 0.367 4.488 4.120 0.002 0.000 0.241 119 V C 0.618 176.621 176.094 -0.153 0.000 1.083 119 V CA 0.746 62.892 62.300 -0.257 0.000 1.103 119 V CB 0.115 31.541 31.823 -0.661 0.000 0.800 119 V HN 0.740 nan 8.190 nan 0.000 0.476 120 I N -0.897 119.656 120.570 -0.029 0.000 3.006 120 I HA 0.407 4.578 4.170 0.002 0.000 0.306 120 I C -0.975 175.234 176.117 0.155 0.000 1.250 120 I CA -0.518 60.832 61.300 0.083 0.000 0.996 120 I CB 3.191 41.293 38.000 0.171 0.000 1.261 120 I HN 0.092 nan 8.210 nan 0.000 0.442 121 E N 2.859 123.147 120.200 0.145 0.000 2.299 121 E HA 0.708 5.059 4.350 0.002 0.000 0.265 121 E C -1.766 174.906 176.600 0.120 0.000 0.911 121 E CA -0.573 55.853 56.400 0.043 0.000 0.789 121 E CB 3.091 32.759 29.700 -0.054 0.000 1.246 121 E HN 0.379 nan 8.360 nan 0.000 0.427 122 F N -0.973 118.888 119.950 -0.148 0.000 2.711 122 F HA 0.400 4.928 4.527 0.002 0.000 0.313 122 F C -1.035 174.573 175.800 -0.320 0.000 1.141 122 F CA -1.154 56.639 58.000 -0.345 0.000 0.941 122 F CB 1.009 39.665 39.000 -0.573 0.000 1.349 122 F HN 0.134 nan 8.300 nan 0.000 0.464 123 D N 2.273 122.564 120.400 -0.181 0.000 2.493 123 D HA 0.134 4.775 4.640 0.002 0.000 0.235 123 D C 0.866 177.141 176.300 -0.041 0.000 1.117 123 D CA -0.228 53.684 54.000 -0.147 0.000 0.930 123 D CB 1.199 41.900 40.800 -0.164 0.000 1.010 123 D HN 0.740 nan 8.370 nan 0.000 0.514 124 L N 5.003 126.267 121.223 0.068 0.000 2.357 124 L HA -0.073 4.269 4.340 0.002 0.000 0.220 124 L C -1.310 175.610 176.870 0.084 0.000 1.123 124 L CA 1.841 56.781 54.840 0.167 0.000 0.782 124 L CB -0.409 41.798 42.059 0.246 0.000 0.910 124 L HN 0.304 nan 8.230 nan 0.000 0.442 125 P HA 0.031 nan 4.420 nan 0.000 0.242 125 P C 1.769 179.076 177.300 0.012 0.000 1.176 125 P CA 0.338 63.451 63.100 0.021 0.000 0.859 125 P CB 0.192 31.897 31.700 0.008 0.000 1.010 126 L N 0.011 121.224 121.223 -0.016 0.000 2.005 126 L HA -0.055 4.286 4.340 0.002 0.000 0.207 126 L C 2.214 179.084 176.870 -0.000 0.000 1.072 126 L CA 1.765 56.593 54.840 -0.020 0.000 0.744 126 L CB -1.357 40.667 42.059 -0.058 0.000 0.895 126 L HN -0.237 nan 8.230 nan 0.000 0.433 127 L N -0.521 120.690 121.223 -0.021 0.000 2.187 127 L HA -0.237 4.104 4.340 0.002 0.000 0.213 127 L C 2.460 179.396 176.870 0.110 0.000 1.100 127 L CA 1.427 56.297 54.840 0.049 0.000 0.765 127 L CB -0.621 41.444 42.059 0.009 0.000 0.904 127 L HN 0.397 nan 8.230 nan 0.000 0.437 128 E N -0.170 120.081 120.200 0.084 0.000 2.204 128 E HA -0.208 4.143 4.350 0.002 0.000 0.194 128 E C 1.992 178.628 176.600 0.060 0.000 0.989 128 E CA 0.970 57.418 56.400 0.081 0.000 0.824 128 E CB 0.235 29.976 29.700 0.068 0.000 0.756 128 E HN 0.403 nan 8.360 nan 0.000 0.477 129 E N -0.385 119.844 120.200 0.048 0.000 2.511 129 E HA -0.020 4.331 4.350 0.002 0.000 0.209 129 E C 1.052 177.678 176.600 0.044 0.000 0.986 129 E CA 0.102 56.526 56.400 0.040 0.000 0.974 129 E CB 0.339 30.056 29.700 0.029 0.000 1.030 129 E HN 0.036 nan 8.360 nan 0.000 0.490 130 K N 0.884 121.316 120.400 0.053 0.000 2.168 130 K HA 0.261 4.582 4.320 0.002 0.000 0.201 130 K C 1.142 177.791 176.600 0.083 0.000 1.049 130 K CA 0.685 57.008 56.287 0.059 0.000 0.974 130 K CB 0.055 32.588 32.500 0.053 0.000 0.792 130 K HN 0.102 nan 8.250 nan 0.000 0.463 131 A N 1.891 124.777 122.820 0.111 0.000 2.425 131 A HA 0.291 4.612 4.320 0.002 0.000 0.242 131 A C 1.451 179.095 177.584 0.100 0.000 1.077 131 A CA 0.783 52.903 52.037 0.138 0.000 0.781 131 A CB 0.405 19.531 19.000 0.210 0.000 1.020 131 A HN 0.324 nan 8.150 nan 0.000 0.494 132 K N 0.476 120.936 120.400 0.101 0.000 2.147 132 K HA 0.190 4.511 4.320 0.002 0.000 0.205 132 K C 1.053 177.685 176.600 0.054 0.000 1.049 132 K CA 1.948 58.280 56.287 0.075 0.000 0.936 132 K CB -0.432 32.118 32.500 0.082 0.000 0.722 132 K HN 1.594 nan 8.250 nan 0.000 0.446 133 S N -3.684 112.044 115.700 0.048 0.000 2.587 133 S HA 0.421 4.892 4.470 0.002 0.000 0.269 133 S C 0.184 174.757 174.600 -0.046 0.000 1.154 133 S CA 0.239 58.440 58.200 0.002 0.000 0.824 133 S CB 1.573 64.766 63.200 -0.012 0.000 1.118 133 S HN 0.188 nan 8.310 nan 0.000 0.462 134 T N 1.976 116.466 114.554 -0.106 0.000 3.001 134 T HA 0.366 4.717 4.350 0.002 0.000 0.251 134 T C 0.261 174.696 174.700 -0.443 0.000 1.040 134 T CA -0.057 61.904 62.100 -0.232 0.000 0.985 134 T CB -0.382 68.446 68.868 -0.067 0.000 1.011 134 T HN 0.510 nan 8.240 nan 0.000 0.509 135 L N 2.283 123.325 121.223 -0.301 0.000 2.543 135 L HA 0.115 4.457 4.340 0.002 0.000 0.285 135 L C 0.308 176.896 176.870 -0.471 0.000 1.236 135 L CA 0.512 55.162 54.840 -0.317 0.000 0.871 135 L CB 0.006 41.934 42.059 -0.219 0.000 1.121 135 L HN -0.013 nan 8.230 nan 0.000 0.501 136 T N 3.225 117.503 114.554 -0.460 0.000 3.241 136 T HA 0.291 4.642 4.350 0.002 0.000 0.387 136 T C -2.447 171.984 174.700 -0.448 0.000 1.451 136 T CA -1.205 60.578 62.100 -0.529 0.000 1.363 136 T CB 0.757 69.291 68.868 -0.557 0.000 1.074 136 T HN 0.316 nan 8.240 nan 0.000 0.598 137 P HA 0.192 nan 4.420 nan 0.000 0.267 137 P C -0.685 176.333 177.300 -0.471 0.000 1.200 137 P CA -0.224 62.543 63.100 -0.556 0.000 0.772 137 P CB 0.716 31.817 31.700 -0.999 0.000 0.855 138 V N 3.589 123.309 119.914 -0.323 0.000 2.447 138 V HA 0.395 4.516 4.120 0.002 0.000 0.292 138 V C 0.312 176.325 176.094 -0.135 0.000 1.021 138 V CA -0.629 61.520 62.300 -0.250 0.000 0.850 138 V CB 1.785 33.500 31.823 -0.180 0.000 1.005 138 V HN 0.508 nan 8.190 nan 0.000 0.426 139 V N 2.775 122.646 119.914 -0.072 0.000 3.040 139 V HA 0.739 4.860 4.120 0.002 0.000 0.312 139 V C -0.720 175.416 176.094 0.071 0.000 1.115 139 V CA -1.028 61.297 62.300 0.041 0.000 0.998 139 V CB 2.327 34.248 31.823 0.163 0.000 1.042 139 V HN 0.576 nan 8.190 nan 0.000 0.433 140 I N 3.157 123.764 120.570 0.062 0.000 2.331 140 I HA 0.418 4.589 4.170 0.002 0.000 0.292 140 I C 1.451 177.610 176.117 0.070 0.000 0.998 140 I CA 0.516 61.850 61.300 0.057 0.000 1.267 140 I CB 2.146 40.167 38.000 0.036 0.000 1.386 140 I HN 0.957 nan 8.210 nan 0.000 0.476 141 S N 3.881 119.623 115.700 0.070 0.000 2.412 141 S HA -0.082 4.389 4.470 0.002 0.000 0.223 141 S C 1.023 175.637 174.600 0.023 0.000 1.048 141 S CA 0.368 58.597 58.200 0.049 0.000 0.954 141 S CB -0.634 62.586 63.200 0.033 0.000 0.840 141 S HN 0.795 nan 8.310 nan 0.000 0.503 142 N N 1.033 119.747 118.700 0.023 0.000 2.926 142 N HA 0.060 4.802 4.740 0.002 0.000 0.284 142 N C 1.161 176.680 175.510 0.015 0.000 1.303 142 N CA -0.279 52.780 53.050 0.015 0.000 1.062 142 N CB -0.108 38.389 38.487 0.017 0.000 1.389 142 N HN 0.029 nan 8.380 nan 0.000 0.538 143 M N 2.405 122.014 119.600 0.015 0.000 2.204 143 M HA -0.294 4.187 4.480 0.002 0.000 0.255 143 M C 1.524 177.830 176.300 0.010 0.000 1.073 143 M CA 1.982 57.290 55.300 0.014 0.000 1.084 143 M CB -1.101 31.507 32.600 0.013 0.000 1.289 143 M HN 0.633 nan 8.290 nan 0.000 0.419 144 D N -0.753 119.651 120.400 0.006 0.000 2.123 144 D HA -0.131 4.510 4.640 0.002 0.000 0.196 144 D C 1.676 177.980 176.300 0.006 0.000 0.992 144 D CA 2.107 56.110 54.000 0.005 0.000 0.833 144 D CB -0.848 39.953 40.800 0.002 0.000 0.954 144 D HN 0.544 nan 8.370 nan 0.000 0.455 145 E N 1.151 121.355 120.200 0.008 0.000 2.401 145 E HA 0.021 4.372 4.350 0.002 0.000 0.199 145 E C 1.346 177.952 176.600 0.010 0.000 1.023 145 E CA 0.969 57.375 56.400 0.009 0.000 0.859 145 E CB -0.838 28.868 29.700 0.010 0.000 0.780 145 E HN 0.716 nan 8.360 nan 0.000 0.523 146 I N -4.209 116.367 120.570 0.011 0.000 2.437 146 I HA 0.711 4.882 4.170 0.002 0.000 0.298 146 I C 1.151 177.274 176.117 0.009 0.000 0.984 146 I CA 0.039 61.345 61.300 0.011 0.000 1.214 146 I CB 1.749 39.757 38.000 0.013 0.000 1.365 146 I HN 0.040 nan 8.210 nan 0.000 0.469 147 K N 5.137 125.542 120.400 0.008 0.000 2.021 147 K HA 0.154 4.475 4.320 0.002 0.000 0.205 147 K C 0.783 177.387 176.600 0.006 0.000 1.047 147 K CA 1.074 57.365 56.287 0.007 0.000 0.943 147 K CB -0.223 nan 32.500 nan 0.000 0.725 147 K HN 0.858 nan 8.250 nan 0.000 0.439 148 E N -0.654 119.551 120.200 0.007 0.000 2.317 148 E HA 0.514 4.865 4.350 0.002 0.000 0.270 148 E C -1.884 174.720 176.600 0.007 0.000 0.885 148 E CA -0.699 55.705 56.400 0.006 0.000 0.760 148 E CB 1.851 31.554 29.700 0.005 0.000 1.227 148 E HN 0.150 nan 8.360 nan 0.000 0.434 149 L N 5.679 126.906 121.223 0.006 0.000 2.388 149 L HA 0.460 4.802 4.340 0.002 0.000 0.267 149 L C -1.467 175.405 176.870 0.004 0.000 0.995 149 L CA -0.573 54.271 54.840 0.006 0.000 0.864 149 L CB 0.893 42.956 42.059 0.008 0.000 1.216 149 L HN 0.571 nan 8.230 nan 0.000 0.430 150 I N 4.399 124.971 120.570 0.003 0.000 2.336 150 I HA 0.279 4.450 4.170 0.002 0.000 0.292 150 I C 0.154 176.271 176.117 -0.001 0.000 0.991 150 I CA -0.212 61.089 61.300 0.001 0.000 1.227 150 I CB 1.229 39.229 38.000 0.001 0.000 1.366 150 I HN 0.337 nan 8.210 nan 0.000 0.466 151 K N 7.210 127.608 120.400 -0.003 0.000 2.281 151 K HA 0.559 4.881 4.320 0.002 0.000 0.272 151 K C -0.687 175.909 176.600 -0.007 0.000 1.048 151 K CA -0.507 55.776 56.287 -0.007 0.000 0.898 151 K CB 0.984 33.479 32.500 -0.009 0.000 1.128 151 K HN 0.454 nan 8.250 nan 0.000 0.460 152 L N 0.551 121.769 121.223 -0.008 0.000 2.482 152 L HA 0.371 4.712 4.340 0.002 0.000 0.242 152 L C 0.686 177.550 176.870 -0.010 0.000 1.210 152 L CA -0.441 54.395 54.840 -0.007 0.000 0.819 152 L CB 0.716 42.772 42.059 -0.005 0.000 1.203 152 L HN 0.518 nan 8.230 nan 0.000 0.495 153 S N -1.930 113.765 115.700 -0.008 0.000 2.732 153 S HA 0.805 5.276 4.470 0.002 0.000 0.293 153 S C -0.113 174.482 174.600 -0.008 0.000 1.159 153 S CA 0.162 58.356 58.200 -0.010 0.000 0.847 153 S CB 1.321 64.515 63.200 -0.010 0.000 1.169 153 S HN 1.189 nan 8.310 nan 0.000 0.501 154 G N 1.575 110.370 108.800 -0.009 0.000 2.539 154 G HA2 -0.196 3.765 3.960 0.002 0.000 0.256 154 G HA3 -0.196 3.765 3.960 0.002 0.000 0.256 154 G C -0.104 174.792 174.900 -0.006 0.000 1.233 154 G CA 0.009 45.105 45.100 -0.007 0.000 0.936 154 G HN 1.226 nan 8.290 nan 0.000 0.571 155 S N -0.287 115.411 115.700 -0.003 0.000 2.592 155 S HA 0.588 5.059 4.470 0.002 0.000 0.271 155 S C 0.422 175.023 174.600 0.003 0.000 1.326 155 S CA 0.219 58.420 58.200 0.001 0.000 1.024 155 S CB 1.258 64.460 63.200 0.003 0.000 0.921 155 S HN 1.814 nan 8.310 nan 0.000 0.527 156 V N -0.156 119.763 119.914 0.007 0.000 3.087 156 V HA 0.811 4.933 4.120 0.002 0.000 0.306 156 V C -0.450 175.656 176.094 0.019 0.000 1.187 156 V CA -0.705 61.601 62.300 0.011 0.000 0.999 156 V CB 1.788 33.616 31.823 0.009 0.000 1.049 156 V HN 0.681 nan 8.190 nan 0.000 0.431 157 T N 1.810 116.376 114.554 0.021 0.000 2.841 157 T HA 0.499 4.850 4.350 0.002 0.000 0.285 157 T C -0.508 174.212 174.700 0.033 0.000 0.991 157 T CA -0.182 61.934 62.100 0.026 0.000 0.966 157 T CB 1.478 70.357 68.868 0.019 0.000 0.962 157 T HN 1.643 nan 8.240 nan 0.000 0.438 158 V N 5.557 125.497 119.914 0.043 0.000 2.644 158 V HA 0.378 4.500 4.120 0.002 0.000 0.305 158 V C 1.395 177.515 176.094 0.043 0.000 1.053 158 V CA 1.689 64.021 62.300 0.053 0.000 1.186 158 V CB -0.083 31.781 31.823 0.068 0.000 0.895 158 V HN 1.382 nan 8.190 nan 0.000 0.490 159 G N 4.056 112.884 108.800 0.047 0.000 2.203 159 G HA2 -0.230 3.731 3.960 0.002 0.000 0.263 159 G HA3 -0.230 3.731 3.960 0.002 0.000 0.263 159 G C 0.351 175.269 174.900 0.030 0.000 1.012 159 G CA 0.807 45.931 45.100 0.041 0.000 0.749 159 G HN 0.952 nan 8.290 nan 0.000 0.512 160 E N -1.003 119.213 120.200 0.027 0.000 3.555 160 E HA 0.061 4.413 4.350 0.002 0.000 0.187 160 E C 0.857 177.467 176.600 0.017 0.000 1.267 160 E CA 0.671 57.083 56.400 0.020 0.000 1.353 160 E CB -0.492 29.218 29.700 0.016 0.000 2.031 160 E HN 0.369 nan 8.360 nan 0.000 0.522 161 T N 5.016 119.579 114.554 0.015 0.000 2.940 161 T HA 0.215 4.566 4.350 0.002 0.000 0.309 161 T C -2.403 172.304 174.700 0.012 0.000 1.056 161 T CA -0.924 61.183 62.100 0.011 0.000 1.137 161 T CB 0.675 69.549 68.868 0.010 0.000 0.976 161 T HN -0.021 nan 8.240 nan 0.000 0.547 162 P HA 0.284 nan 4.420 nan 0.000 0.292 162 P C 0.841 178.142 177.300 0.002 0.000 1.283 162 P CA -0.666 62.439 63.100 0.007 0.000 0.835 162 P CB 1.373 33.077 31.700 0.007 0.000 1.017 163 V N 0.578 120.491 119.914 -0.001 0.000 3.523 163 V HA 0.406 4.527 4.120 0.002 0.000 0.255 163 V C 0.567 176.656 176.094 -0.009 0.000 1.226 163 V CA 0.626 62.921 62.300 -0.009 0.000 1.092 163 V CB -0.376 31.437 31.823 -0.017 0.000 0.817 163 V HN 0.291 nan 8.190 nan 0.000 0.458 164 I N 0.452 121.020 120.570 -0.004 0.000 2.841 164 I HA 0.550 4.721 4.170 0.002 0.000 0.298 164 I C -0.997 175.122 176.117 0.003 0.000 1.304 164 I CA -0.813 60.486 61.300 -0.002 0.000 1.019 164 I CB 2.523 40.521 38.000 -0.003 0.000 1.282 164 I HN -0.027 nan 8.210 nan 0.000 0.432 165 R N 5.723 126.225 120.500 0.003 0.000 2.445 165 R HA 0.696 5.037 4.340 0.002 0.000 0.308 165 R C -0.954 175.349 176.300 0.006 0.000 0.961 165 R CA -0.675 55.428 56.100 0.005 0.000 0.862 165 R CB 2.480 32.783 30.300 0.004 0.000 1.144 165 R HN 0.660 nan 8.270 nan 0.000 0.447 166 I N -2.019 118.556 120.570 0.008 0.000 2.619 166 I HA 0.539 4.710 4.170 0.002 0.000 0.292 166 I C -0.519 175.603 176.117 0.009 0.000 1.100 166 I CA -0.975 60.330 61.300 0.009 0.000 1.043 166 I CB 1.982 39.988 38.000 0.011 0.000 1.239 166 I HN 0.349 nan 8.210 nan 0.000 0.420 167 K N 4.218 124.623 120.400 0.008 0.000 2.258 167 K HA 0.745 5.066 4.320 0.002 0.000 0.284 167 K C 0.319 176.924 176.600 0.009 0.000 1.051 167 K CA 0.477 56.769 56.287 0.008 0.000 0.923 167 K CB 0.223 nan 32.500 nan 0.000 1.046 167 K HN 1.648 nan 8.250 nan 0.000 0.474 168 K N 0.000 120.406 120.400 0.009 0.000 2.780 168 K HA 0.000 4.321 4.320 0.002 0.000 0.191 168 K CA 0.000 56.293 56.287 0.010 0.000 0.838 168 K CB 0.000 32.505 32.500 0.008 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543