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 1l3c_1_C DATA FIRST_RESID 2 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.176 176.117 0.099 0.000 1.063 2 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 2 I CB 0.000 37.823 38.000 -0.296 0.000 1.214 3 P HA 0.255 nan 4.420 nan 0.000 0.277 3 P C -0.229 177.222 177.300 0.251 0.000 1.240 3 P CA -0.156 63.021 63.100 0.129 0.000 0.798 3 P CB 1.189 32.932 31.700 0.071 0.000 0.979 4 D N 0.965 121.490 120.400 0.208 0.000 2.172 4 D HA -0.220 4.422 4.640 0.003 0.000 0.196 4 D C 1.278 177.733 176.300 0.257 0.000 0.999 4 D CA 1.818 55.946 54.000 0.212 0.000 0.856 4 D CB -0.504 40.334 40.800 0.064 0.000 0.934 4 D HN 0.568 nan 8.370 nan 0.000 0.453 5 D N 0.519 121.018 120.400 0.164 0.000 2.312 5 D HA -0.140 4.501 4.640 0.003 0.000 0.211 5 D C 0.865 177.239 176.300 0.123 0.000 0.964 5 D CA 0.614 54.688 54.000 0.123 0.000 0.877 5 D CB -0.662 40.181 40.800 0.072 0.000 0.924 5 D HN 0.261 nan 8.370 nan 0.000 0.515 6 E N -1.037 119.237 120.200 0.124 0.000 2.368 6 E HA 0.167 4.519 4.350 0.003 0.000 0.188 6 E C -0.593 175.978 176.600 -0.048 0.000 1.061 6 E CA -0.350 56.068 56.400 0.031 0.000 0.933 6 E CB 0.013 29.713 29.700 -0.000 0.000 1.091 6 E HN 0.228 nan 8.360 nan 0.000 0.458 7 F N 0.324 120.321 119.950 0.078 0.000 2.470 7 F HA 0.405 4.933 4.527 0.002 0.000 0.329 7 F C 0.384 176.217 175.800 0.054 0.000 1.072 7 F CA -0.989 57.059 58.000 0.079 0.000 0.989 7 F CB 1.152 40.176 39.000 0.040 0.000 1.193 7 F HN -0.170 nan 8.300 nan 0.000 0.481 8 I N 3.012 123.727 120.570 0.241 0.000 2.352 8 I HA 0.201 4.373 4.170 0.003 0.000 0.290 8 I C -0.236 175.968 176.117 0.145 0.000 1.036 8 I CA -0.222 61.162 61.300 0.140 0.000 1.336 8 I CB 0.866 38.923 38.000 0.094 0.000 1.407 8 I HN 0.485 nan 8.210 nan 0.000 0.497 9 K N 4.953 125.412 120.400 0.099 0.000 2.123 9 K HA 0.429 4.751 4.320 0.003 0.000 0.248 9 K C -0.465 176.162 176.600 0.045 0.000 0.969 9 K CA -0.762 55.565 56.287 0.067 0.000 0.882 9 K CB 1.193 33.724 32.500 0.053 0.000 1.080 9 K HN 0.475 nan 8.250 nan 0.000 0.441 10 N N 1.247 119.966 118.700 0.032 0.000 2.242 10 N HA 0.273 5.015 4.740 0.003 0.000 0.292 10 N C -2.226 173.293 175.510 0.016 0.000 1.125 10 N CA -1.844 51.221 53.050 0.024 0.000 0.783 10 N CB 1.787 40.288 38.487 0.024 0.000 1.558 10 N HN 0.240 nan 8.380 nan 0.000 0.472 11 P HA -0.133 nan 4.420 nan 0.000 0.214 11 P C 0.982 178.286 177.300 0.006 0.000 1.163 11 P CA 1.642 64.748 63.100 0.009 0.000 0.883 11 P CB -0.016 31.689 31.700 0.009 0.000 0.788 12 S N -1.352 114.352 115.700 0.007 0.000 2.607 12 S HA 0.095 4.566 4.470 0.003 0.000 0.224 12 S C 0.829 175.431 174.600 0.004 0.000 0.969 12 S CA -0.178 58.025 58.200 0.005 0.000 0.927 12 S CB -0.789 62.415 63.200 0.006 0.000 0.772 12 S HN -0.059 nan 8.310 nan 0.000 0.533 13 V N 4.605 124.522 119.914 0.004 0.000 2.357 13 V HA 0.434 4.555 4.120 0.003 0.000 0.284 13 V C -2.124 173.965 176.094 -0.008 0.000 1.018 13 V CA -2.100 60.201 62.300 0.000 0.000 0.841 13 V CB 1.322 33.148 31.823 0.006 0.000 0.991 13 V HN 0.260 nan 8.190 nan 0.000 0.437 14 P HA 0.551 nan 4.420 nan 0.000 0.274 14 P C 0.224 177.496 177.300 -0.046 0.000 1.237 14 P CA 0.575 63.660 63.100 -0.025 0.000 0.793 14 P CB 1.486 33.173 31.700 -0.022 0.000 0.977 15 G N 1.220 109.984 108.800 -0.061 0.000 2.422 15 G HA2 0.002 3.963 3.960 0.003 0.000 0.607 15 G HA3 0.002 3.963 3.960 0.003 0.000 0.607 15 G C -3.210 171.615 174.900 -0.125 0.000 1.270 15 G CA -0.832 44.203 45.100 -0.109 0.000 0.992 15 G HN 0.546 nan 8.290 nan 0.000 0.499 16 P HA 0.450 nan 4.420 nan 0.000 0.274 16 P C 0.335 177.485 177.300 -0.251 0.000 1.237 16 P CA -0.113 62.758 63.100 -0.381 0.000 0.793 16 P CB 0.313 31.506 31.700 -0.845 0.000 0.977 17 T N 1.014 115.429 114.554 -0.231 0.000 2.934 17 T HA 0.302 4.653 4.350 0.003 0.000 0.306 17 T C 0.837 175.457 174.700 -0.133 0.000 1.042 17 T CA -0.000 62.014 62.100 -0.143 0.000 1.145 17 T CB 0.080 68.877 68.868 -0.118 0.000 0.982 17 T HN 0.561 nan 8.240 nan 0.000 0.544 21 V N 1.253 121.152 119.914 -0.025 0.000 2.346 21 V HA -0.098 4.024 4.120 0.003 0.000 0.244 21 V C 2.065 178.138 176.094 -0.036 0.000 1.037 21 V CA 1.909 64.191 62.300 -0.030 0.000 1.029 21 V CB -0.336 31.468 31.823 -0.031 0.000 0.663 21 V HN 0.150 nan 8.190 nan 0.000 0.454 22 R N -0.797 119.680 120.500 -0.038 0.000 2.105 22 R HA -0.219 4.123 4.340 0.003 0.000 0.239 22 R C 2.397 178.679 176.300 -0.030 0.000 1.135 22 R CA 1.743 57.822 56.100 -0.035 0.000 0.967 22 R CB -0.927 29.355 30.300 -0.031 0.000 0.861 22 R HN 0.540 nan 8.270 nan 0.000 0.442 23 C N 0.628 119.913 119.300 -0.026 0.000 2.432 23 C HA -0.077 4.384 4.460 0.003 0.000 0.277 23 C C 2.516 177.481 174.990 -0.041 0.000 1.249 23 C CA 0.578 59.580 59.018 -0.026 0.000 1.725 23 C CB -0.903 26.825 27.740 -0.020 0.000 2.028 23 C HN 0.446 nan 8.230 nan 0.000 0.477 24 L N 0.880 122.074 121.223 -0.048 0.000 2.109 24 L HA 0.214 4.556 4.340 0.003 0.000 0.207 24 L C 1.277 178.090 176.870 -0.095 0.000 1.086 24 L CA 1.388 56.185 54.840 -0.072 0.000 0.760 24 L CB -0.752 41.267 42.059 -0.068 0.000 0.910 24 L HN 0.302 nan 8.230 nan 0.000 0.437 28 L N 2.089 123.217 121.223 -0.158 0.000 2.109 28 L HA 0.156 4.498 4.340 0.003 0.000 0.207 28 L C 2.927 179.720 176.870 -0.128 0.000 1.086 28 L CA 1.761 56.469 54.840 -0.221 0.000 0.760 28 L CB -0.484 41.353 42.059 -0.368 0.000 0.910 28 L HN 0.557 nan 8.230 nan 0.000 0.437 29 A N -0.421 122.345 122.820 -0.090 0.000 1.969 29 A HA -0.160 4.161 4.320 0.003 0.000 0.218 29 A C 0.928 178.490 177.584 -0.036 0.000 1.169 29 A CA 0.629 52.635 52.037 -0.052 0.000 0.635 29 A CB -0.243 18.733 19.000 -0.040 0.000 0.810 29 A HN 0.530 nan 8.150 nan 0.000 0.445 30 E N -1.220 118.956 120.200 -0.039 0.000 2.230 30 E HA -0.141 4.211 4.350 0.003 0.000 0.206 30 E C -2.326 174.265 176.600 -0.015 0.000 1.309 30 E CA 0.219 56.603 56.400 -0.026 0.000 0.697 30 E CB -1.828 27.860 29.700 -0.021 0.000 1.146 30 E HN 0.478 nan 8.360 nan 0.000 0.363 31 P HA 0.090 nan 4.420 nan 0.000 0.261 31 P C 0.339 177.637 177.300 -0.003 0.000 1.203 31 P CA 0.365 63.461 63.100 -0.007 0.000 0.767 31 P CB 0.947 32.642 31.700 -0.008 0.000 0.785 32 G N 2.381 111.182 108.800 0.002 0.000 2.410 32 G HA2 0.182 4.144 3.960 0.003 0.000 0.330 32 G HA3 0.182 4.144 3.960 0.003 0.000 0.330 32 G C 0.512 175.414 174.900 0.004 0.000 1.142 32 G CA -0.703 44.399 45.100 0.003 0.000 0.902 32 G HN 0.299 nan 8.290 nan 0.000 0.491 33 K N 0.340 120.742 120.400 0.003 0.000 2.442 33 K HA -0.042 4.279 4.320 0.003 0.000 0.198 33 K C 0.794 177.398 176.600 0.006 0.000 1.044 33 K CA 0.631 56.920 56.287 0.003 0.000 0.948 33 K CB 0.191 32.692 32.500 0.001 0.000 0.762 33 K HN 0.350 nan 8.250 nan 0.000 0.472 34 N N 0.972 119.678 118.700 0.010 0.000 2.204 34 N HA 0.027 4.769 4.740 0.003 0.000 0.219 34 N C -0.703 174.820 175.510 0.021 0.000 1.151 34 N CA 0.163 53.222 53.050 0.015 0.000 0.867 34 N CB 0.633 39.129 38.487 0.014 0.000 1.043 34 N HN 0.078 nan 8.380 nan 0.000 0.516 35 D N 0.643 121.056 120.400 0.021 0.000 2.264 35 D HA 0.219 4.861 4.640 0.003 0.000 0.249 35 D C 0.135 176.461 176.300 0.043 0.000 1.070 35 D CA -0.096 53.922 54.000 0.029 0.000 0.912 35 D CB 2.327 43.141 40.800 0.022 0.000 1.193 35 D HN -0.245 nan 8.370 nan 0.000 0.427 36 V N 1.171 121.123 119.914 0.063 0.000 2.417 36 V HA 0.688 4.809 4.120 0.003 0.000 0.291 36 V C 0.143 176.302 176.094 0.108 0.000 1.024 36 V CA -0.688 61.678 62.300 0.111 0.000 0.861 36 V CB 1.231 33.141 31.823 0.144 0.000 0.985 36 V HN 0.677 nan 8.190 nan 0.000 0.436 37 A N 4.212 127.109 122.820 0.128 0.000 2.374 37 A HA 0.907 5.228 4.320 0.003 0.000 0.317 37 A C -1.041 176.639 177.584 0.160 0.000 1.094 37 A CA -0.707 51.392 52.037 0.103 0.000 0.765 37 A CB 2.146 21.180 19.000 0.056 0.000 1.268 37 A HN 0.865 nan 8.150 nan 0.000 0.438 38 V N 1.182 121.162 119.914 0.109 0.000 2.604 38 V HA 0.634 4.755 4.120 0.003 0.000 0.305 38 V C -1.614 174.518 176.094 0.064 0.000 1.043 38 V CA -0.482 61.888 62.300 0.115 0.000 0.888 38 V CB 1.903 33.766 31.823 0.068 0.000 0.995 38 V HN 0.949 nan 8.190 nan 0.000 0.429 39 D N 4.838 125.277 120.400 0.065 0.000 2.464 39 D HA 0.362 5.004 4.640 0.003 0.000 0.243 39 D C -0.675 175.644 176.300 0.032 0.000 1.104 39 D CA -0.126 53.895 54.000 0.036 0.000 0.883 39 D CB 1.531 42.349 40.800 0.030 0.000 1.050 39 D HN 0.340 nan 8.370 nan 0.000 0.524 40 V N 3.080 123.006 119.914 0.020 0.000 2.427 40 V HA 0.572 4.694 4.120 0.003 0.000 0.268 40 V C 1.301 177.400 176.094 0.009 0.000 1.046 40 V CA 0.062 62.372 62.300 0.016 0.000 0.970 40 V CB 0.758 32.586 31.823 0.008 0.000 1.001 40 V HN 0.851 nan 8.190 nan 0.000 0.476 41 G N 3.687 112.494 108.800 0.011 0.000 2.401 41 G HA2 -0.220 3.742 3.960 0.003 0.000 0.283 41 G HA3 -0.220 3.742 3.960 0.003 0.000 0.283 41 G C 0.635 175.536 174.900 0.000 0.000 1.117 41 G CA 0.030 45.133 45.100 0.005 0.000 1.051 41 G HN 1.393 nan 8.290 nan 0.000 0.510 42 C N -0.396 118.908 119.300 0.007 0.000 2.422 42 C HA 0.435 4.897 4.460 0.003 0.000 0.286 42 C C 2.823 177.808 174.990 -0.008 0.000 1.412 42 C CA 0.744 59.764 59.018 0.004 0.000 1.786 42 C CB -1.321 26.430 27.740 0.018 0.000 1.835 42 C HN 2.504 nan 8.230 nan 0.000 0.533 43 G N 1.385 110.180 108.800 -0.008 0.000 2.660 43 G HA2 -0.386 3.576 3.960 0.003 0.000 0.321 43 G HA3 -0.386 3.576 3.960 0.003 0.000 0.321 43 G C 0.885 175.779 174.900 -0.011 0.000 1.246 43 G CA 1.486 46.576 45.100 -0.016 0.000 1.000 43 G HN 0.562 nan 8.290 nan 0.000 0.550 44 T N 1.596 116.127 114.554 -0.038 0.000 3.072 44 T HA 0.342 4.694 4.350 0.003 0.000 0.266 44 T C 2.069 176.788 174.700 0.032 0.000 1.127 44 T CA 2.094 64.183 62.100 -0.018 0.000 1.107 44 T CB -0.363 68.449 68.868 -0.093 0.000 0.910 44 T HN 2.400 nan 8.240 nan 0.000 0.513 45 G N 0.298 109.098 108.800 -0.000 0.000 2.163 45 G HA2 -0.178 3.784 3.960 0.003 0.000 0.213 45 G HA3 -0.178 3.784 3.960 0.003 0.000 0.213 45 G C 1.036 175.978 174.900 0.070 0.000 0.991 45 G CA 0.168 45.307 45.100 0.066 0.000 0.653 45 G HN 0.603 nan 8.290 nan 0.000 0.518 46 G N 0.408 109.127 108.800 -0.135 0.000 2.514 46 G HA2 -0.105 3.857 3.960 0.003 0.000 0.217 46 G HA3 -0.105 3.857 3.960 0.003 0.000 0.217 46 G C 1.812 176.703 174.900 -0.014 0.000 1.198 46 G CA 2.427 47.407 45.100 -0.200 0.000 0.780 46 G HN 1.035 nan 8.290 nan 0.000 0.565 47 V N 0.815 120.708 119.914 -0.036 0.000 2.427 47 V HA -0.159 3.963 4.120 0.003 0.000 0.248 47 V C 3.154 179.255 176.094 0.013 0.000 1.051 47 V CA 2.279 64.572 62.300 -0.012 0.000 1.048 47 V CB -0.935 30.876 31.823 -0.021 0.000 0.666 47 V HN 0.408 nan 8.190 nan 0.000 0.456 48 T N 0.516 115.084 114.554 0.023 0.000 2.720 48 T HA -0.145 4.206 4.350 0.003 0.000 0.268 48 T C 1.946 176.667 174.700 0.036 0.000 1.037 48 T CA 1.272 63.389 62.100 0.030 0.000 1.144 48 T CB -0.251 68.638 68.868 0.036 0.000 0.864 48 T HN 0.140 nan 8.240 nan 0.000 0.444 49 L N 1.221 122.484 121.223 0.066 0.000 2.017 49 L HA -0.082 4.259 4.340 0.003 0.000 0.208 49 L C 2.687 179.568 176.870 0.018 0.000 1.073 49 L CA 1.822 56.692 54.840 0.049 0.000 0.745 49 L CB -1.026 41.082 42.059 0.081 0.000 0.894 49 L HN 0.304 nan 8.230 nan 0.000 0.432 50 E N -0.131 120.085 120.200 0.027 0.000 2.077 50 E HA -0.180 4.172 4.350 0.003 0.000 0.193 50 E C 2.382 178.982 176.600 0.000 0.000 0.989 50 E CA 0.833 57.238 56.400 0.008 0.000 0.800 50 E CB -0.320 29.386 29.700 0.010 0.000 0.746 50 E HN 0.453 nan 8.360 nan 0.000 0.452 51 L N 0.635 121.861 121.223 0.003 0.000 2.056 51 L HA -0.130 4.212 4.340 0.003 0.000 0.207 51 L C 2.585 179.453 176.870 -0.003 0.000 1.078 51 L CA 1.001 55.841 54.840 0.000 0.000 0.749 51 L CB -0.598 41.464 42.059 0.005 0.000 0.901 51 L HN 0.062 nan 8.230 nan 0.000 0.433 52 A N 0.482 123.300 122.820 -0.004 0.000 1.884 52 A HA -0.242 4.080 4.320 0.003 0.000 0.219 52 A C 2.151 179.729 177.584 -0.011 0.000 1.197 52 A CA 2.087 54.117 52.037 -0.011 0.000 0.637 52 A CB -1.436 17.560 19.000 -0.006 0.000 0.827 52 A HN 0.470 nan 8.150 nan 0.000 0.450 53 G N -2.029 106.766 108.800 -0.008 0.000 3.061 53 G HA2 0.188 4.150 3.960 0.003 0.000 0.208 53 G HA3 0.188 4.150 3.960 0.003 0.000 0.208 53 G C 1.234 176.129 174.900 -0.008 0.000 1.175 53 G CA 0.476 45.571 45.100 -0.009 0.000 0.812 53 G HN 0.580 nan 8.290 nan 0.000 0.523 54 R N -1.342 119.154 120.500 -0.008 0.000 2.612 54 R HA 0.205 4.547 4.340 0.003 0.000 0.260 54 R C 0.375 176.673 176.300 -0.004 0.000 0.943 54 R CA 0.193 56.289 56.100 -0.006 0.000 1.036 54 R CB 0.967 31.263 30.300 -0.007 0.000 1.520 54 R HN 0.302 nan 8.270 nan 0.000 0.563 55 V N -1.846 118.066 119.914 -0.004 0.000 3.204 55 V HA 0.438 4.560 4.120 0.003 0.000 0.316 55 V C 0.961 177.053 176.094 -0.003 0.000 1.160 55 V CA -0.926 61.375 62.300 0.001 0.000 1.044 55 V CB 2.107 33.935 31.823 0.008 0.000 1.136 55 V HN -0.035 nan 8.190 nan 0.000 0.455 56 R N -0.064 120.438 120.500 0.003 0.000 2.057 56 R HA 0.182 4.524 4.340 0.003 0.000 0.229 56 R C 0.907 177.194 176.300 -0.020 0.000 1.136 56 R CA 1.046 57.145 56.100 -0.001 0.000 0.952 56 R CB 0.126 30.433 30.300 0.012 0.000 0.848 56 R HN 0.777 nan 8.270 nan 0.000 0.430 57 R N -0.589 119.901 120.500 -0.017 0.000 2.673 57 R HA 0.412 4.754 4.340 0.003 0.000 0.281 57 R C -1.961 174.287 176.300 -0.087 0.000 0.991 57 R CA -0.633 55.413 56.100 -0.090 0.000 0.896 57 R CB 2.385 32.633 30.300 -0.087 0.000 1.201 57 R HN -0.005 nan 8.270 nan 0.000 0.457 58 V N 4.645 124.442 119.914 -0.195 0.000 2.531 58 V HA 0.471 4.592 4.120 0.003 0.000 0.301 58 V C -1.243 174.711 176.094 -0.234 0.000 1.034 58 V CA -0.755 61.483 62.300 -0.104 0.000 0.865 58 V CB 1.650 33.442 31.823 -0.052 0.000 0.995 58 V HN 0.654 nan 8.190 nan 0.000 0.424 59 Y N 2.758 123.061 120.300 0.007 0.000 2.342 59 Y HA 0.713 5.265 4.550 0.002 0.000 0.338 59 Y C 0.496 176.400 175.900 0.007 0.000 0.965 59 Y CA -0.507 57.597 58.100 0.007 0.000 1.159 59 Y CB 1.809 40.272 38.460 0.006 0.000 1.157 59 Y HN 0.716 nan 8.280 nan 0.000 0.486 60 A N 5.718 128.601 122.820 0.105 0.000 2.271 60 A HA 0.794 5.116 4.320 0.003 0.000 0.317 60 A C -0.677 176.950 177.584 0.071 0.000 1.245 60 A CA -0.544 51.535 52.037 0.070 0.000 0.857 60 A CB 0.131 19.153 19.000 0.038 0.000 1.175 60 A HN 0.780 nan 8.150 nan 0.000 0.512 61 I N 1.851 122.457 120.570 0.060 0.000 2.530 61 I HA 0.536 4.707 4.170 0.003 0.000 0.297 61 I C -0.847 175.289 176.117 0.031 0.000 1.011 61 I CA -0.541 60.787 61.300 0.048 0.000 1.107 61 I CB 2.246 40.272 38.000 0.044 0.000 1.285 61 I HN 0.575 nan 8.210 nan 0.000 0.436 62 D N 3.230 123.645 120.400 0.026 0.000 2.787 62 D HA 0.231 4.873 4.640 0.003 0.000 0.215 62 D C 0.151 176.461 176.300 0.017 0.000 1.246 62 D CA -0.522 53.490 54.000 0.019 0.000 0.798 62 D CB 2.012 42.822 40.800 0.017 0.000 1.649 62 D HN 0.456 nan 8.370 nan 0.000 0.507 63 R N 0.903 121.411 120.500 0.013 0.000 2.073 63 R HA -0.022 4.320 4.340 0.003 0.000 0.229 63 R C 0.989 177.296 176.300 0.012 0.000 1.120 63 R CA 0.360 56.467 56.100 0.012 0.000 0.967 63 R CB -0.200 30.106 30.300 0.010 0.000 0.862 63 R HN 0.207 nan 8.270 nan 0.000 0.436 64 N N 1.852 120.559 118.700 0.011 0.000 2.438 64 N HA -0.001 4.741 4.740 0.003 0.000 0.267 64 N C -1.999 173.519 175.510 0.013 0.000 1.222 64 N CA -1.672 51.385 53.050 0.011 0.000 0.930 64 N CB 1.219 39.712 38.487 0.009 0.000 1.083 64 N HN -0.149 nan 8.380 nan 0.000 0.476 65 P HA -0.099 nan 4.420 nan 0.000 0.217 65 P C 0.756 178.066 177.300 0.015 0.000 1.150 65 P CA 1.072 64.181 63.100 0.014 0.000 0.832 65 P CB 0.340 32.047 31.700 0.012 0.000 0.787 66 E N -0.225 119.984 120.200 0.014 0.000 2.110 66 E HA -0.154 4.198 4.350 0.003 0.000 0.193 66 E C 2.014 178.626 176.600 0.019 0.000 0.988 66 E CA 1.454 57.863 56.400 0.016 0.000 0.804 66 E CB -0.724 28.984 29.700 0.014 0.000 0.745 66 E HN 0.218 nan 8.360 nan 0.000 0.458 67 A N 1.597 124.427 122.820 0.017 0.000 1.898 67 A HA -0.122 4.199 4.320 0.003 0.000 0.216 67 A C 2.209 179.808 177.584 0.025 0.000 1.181 67 A CA 0.777 52.825 52.037 0.019 0.000 0.620 67 A CB -0.326 18.682 19.000 0.013 0.000 0.819 67 A HN 0.084 nan 8.150 nan 0.000 0.442 68 I N -0.085 120.499 120.570 0.023 0.000 2.226 68 I HA -0.176 3.996 4.170 0.003 0.000 0.245 68 I C 2.739 178.873 176.117 0.028 0.000 1.100 68 I CA 1.861 63.177 61.300 0.026 0.000 1.374 68 I CB -1.310 36.704 38.000 0.023 0.000 1.057 68 I HN 0.385 nan 8.210 nan 0.000 0.413 69 S N 0.229 115.944 115.700 0.025 0.000 2.348 69 S HA -0.178 4.293 4.470 0.003 0.000 0.221 69 S C 2.075 176.695 174.600 0.034 0.000 1.033 69 S CA 2.317 60.532 58.200 0.025 0.000 1.010 69 S CB -0.204 63.009 63.200 0.021 0.000 0.891 69 S HN 0.500 nan 8.310 nan 0.000 0.442 70 T N 1.111 115.689 114.554 0.040 0.000 2.746 70 T HA -0.070 4.281 4.350 0.003 0.000 0.267 70 T C 1.932 176.679 174.700 0.078 0.000 1.039 70 T CA 1.806 63.940 62.100 0.057 0.000 1.142 70 T CB -0.889 68.013 68.868 0.056 0.000 0.866 70 T HN 0.468 nan 8.240 nan 0.000 0.444 71 T N 1.394 115.989 114.554 0.068 0.000 2.746 71 T HA -0.046 4.306 4.350 0.003 0.000 0.267 71 T C 1.117 175.859 174.700 0.071 0.000 1.039 71 T CA 0.989 63.137 62.100 0.080 0.000 1.142 71 T CB -0.223 68.679 68.868 0.056 0.000 0.866 71 T HN 0.513 nan 8.240 nan 0.000 0.444 75 L N 2.245 123.531 121.223 0.105 0.000 1.994 75 L HA -0.127 4.214 4.340 0.003 0.000 0.208 75 L C 2.364 179.265 176.870 0.052 0.000 1.071 75 L CA 1.719 56.607 54.840 0.080 0.000 0.745 75 L CB -0.328 41.759 42.059 0.048 0.000 0.892 75 L HN 0.195 nan 8.230 nan 0.000 0.431 76 Q N -0.528 119.283 119.800 0.019 0.000 2.030 76 Q HA -0.197 4.145 4.340 0.003 0.000 0.204 76 Q C 2.241 178.204 176.000 -0.060 0.000 0.986 76 Q CA 1.241 57.036 55.803 -0.015 0.000 0.843 76 Q CB -0.151 28.575 28.738 -0.019 0.000 0.904 76 Q HN 0.343 nan 8.270 nan 0.000 0.420 77 R N 0.229 120.660 120.500 -0.114 0.000 2.200 77 R HA -0.101 4.240 4.340 0.003 0.000 0.234 77 R C 1.085 177.106 176.300 -0.464 0.000 1.127 77 R CA 1.194 57.121 56.100 -0.289 0.000 0.989 77 R CB -0.480 29.590 30.300 -0.384 0.000 0.869 77 R HN 0.513 nan 8.270 nan 0.000 0.459 78 H N -1.211 117.813 119.070 -0.077 0.000 2.592 78 H HA 0.218 4.775 4.556 0.002 0.000 0.279 78 H C 0.665 175.961 175.328 -0.053 0.000 1.089 78 H CA 0.367 56.368 56.048 -0.079 0.000 1.150 78 H CB 0.717 30.414 29.762 -0.109 0.000 1.575 78 H HN 0.317 nan 8.280 nan 0.000 0.547 79 G N 1.773 110.581 108.800 0.015 0.000 2.249 79 G HA2 -0.274 3.687 3.960 0.003 0.000 0.273 79 G HA3 -0.274 3.687 3.960 0.003 0.000 0.273 79 G C -0.017 174.893 174.900 0.016 0.000 1.036 79 G CA 0.483 45.587 45.100 0.006 0.000 0.824 79 G HN 0.269 nan 8.290 nan 0.000 0.504 80 L N -2.124 119.116 121.223 0.028 0.000 2.260 80 L HA 0.867 5.209 4.340 0.003 0.000 0.265 80 L C 1.579 178.454 176.870 0.008 0.000 1.015 80 L CA -0.317 54.533 54.840 0.017 0.000 0.826 80 L CB 1.801 43.875 42.059 0.026 0.000 1.373 80 L HN 0.861 nan 8.230 nan 0.000 0.450 81 G N -0.564 108.234 108.800 -0.004 0.000 2.211 81 G HA2 -0.222 3.740 3.960 0.003 0.000 0.201 81 G HA3 -0.222 3.740 3.960 0.003 0.000 0.201 81 G C 0.297 175.181 174.900 -0.027 0.000 0.997 81 G CA 0.315 45.407 45.100 -0.013 0.000 0.652 81 G HN 0.729 nan 8.290 nan 0.000 0.500 82 D N 1.090 121.475 120.400 -0.026 0.000 2.149 82 D HA 0.007 4.649 4.640 0.003 0.000 0.201 82 D C 1.927 178.198 176.300 -0.048 0.000 0.972 82 D CA 1.263 55.245 54.000 -0.030 0.000 0.835 82 D CB -0.037 40.749 40.800 -0.022 0.000 0.966 82 D HN 0.539 nan 8.370 nan 0.000 0.476 83 N N 0.643 119.310 118.700 -0.056 0.000 2.279 83 N HA 0.012 4.754 4.740 0.003 0.000 0.226 83 N C -0.897 174.535 175.510 -0.130 0.000 1.126 83 N CA -0.045 52.954 53.050 -0.084 0.000 0.846 83 N CB 0.356 38.804 38.487 -0.064 0.000 1.050 83 N HN -0.025 nan 8.380 nan 0.000 0.502 84 V N 0.672 120.516 119.914 -0.116 0.000 2.448 84 V HA 0.366 4.487 4.120 0.003 0.000 0.295 84 V C -0.193 175.812 176.094 -0.148 0.000 1.025 84 V CA -0.578 61.641 62.300 -0.136 0.000 0.859 84 V CB 1.635 33.419 31.823 -0.065 0.000 0.988 84 V HN 0.120 nan 8.190 nan 0.000 0.431 85 T N 6.797 121.212 114.554 -0.232 0.000 2.753 85 T HA 0.562 4.914 4.350 0.003 0.000 0.297 85 T C 0.099 174.780 174.700 -0.032 0.000 0.981 85 T CA -0.201 61.810 62.100 -0.149 0.000 0.956 85 T CB 0.391 69.121 68.868 -0.231 0.000 0.936 85 T HN 0.317 nan 8.240 nan 0.000 0.463 89 G N 2.173 110.984 108.800 0.019 0.000 2.479 89 G HA2 -0.055 3.906 3.960 0.003 0.000 0.686 89 G HA3 -0.055 3.906 3.960 0.003 0.000 0.686 89 G C -1.165 173.743 174.900 0.014 0.000 1.295 89 G CA -0.369 44.741 45.100 0.015 0.000 0.922 89 G HN 0.669 nan 8.290 nan 0.000 0.582 90 D N 0.587 120.994 120.400 0.011 0.000 2.472 90 D HA 0.498 5.140 4.640 0.003 0.000 0.248 90 D C 1.635 177.940 176.300 0.009 0.000 1.174 90 D CA 1.401 55.407 54.000 0.009 0.000 0.883 90 D CB 1.018 41.823 40.800 0.008 0.000 1.149 90 D HN 1.152 nan 8.370 nan 0.000 0.488 91 A N 5.724 128.549 122.820 0.009 0.000 1.896 91 A HA -0.187 4.135 4.320 0.003 0.000 0.220 91 A C -0.352 177.234 177.584 0.003 0.000 1.206 91 A CA 1.563 53.605 52.037 0.008 0.000 0.647 91 A CB -1.638 17.366 19.000 0.007 0.000 0.828 91 A HN 0.646 nan 8.150 nan 0.000 0.455 92 P HA -0.158 nan 4.420 nan 0.000 0.215 92 P C 1.197 178.495 177.300 -0.003 0.000 1.153 92 P CA 1.642 64.742 63.100 -0.000 0.000 0.853 92 P CB -0.099 31.602 31.700 0.002 0.000 0.788 93 E N -0.464 119.735 120.200 -0.001 0.000 2.047 93 E HA -0.125 4.226 4.350 0.003 0.000 0.191 93 E C 2.156 178.753 176.600 -0.005 0.000 0.987 93 E CA 1.182 57.581 56.400 -0.002 0.000 0.799 93 E CB -0.676 29.026 29.700 0.002 0.000 0.752 93 E HN 0.127 nan 8.360 nan 0.000 0.449 94 A N 1.518 124.338 122.820 -0.001 0.000 1.908 94 A HA -0.175 4.146 4.320 0.003 0.000 0.218 94 A C 2.235 179.806 177.584 -0.023 0.000 1.181 94 A CA 1.163 53.199 52.037 -0.001 0.000 0.627 94 A CB -0.755 18.254 19.000 0.014 0.000 0.818 94 A HN 0.138 nan 8.150 nan 0.000 0.445 95 L N -0.808 120.400 121.223 -0.025 0.000 2.191 95 L HA -0.244 4.097 4.340 0.003 0.000 0.212 95 L C 2.491 179.327 176.870 -0.058 0.000 1.103 95 L CA 0.992 55.804 54.840 -0.046 0.000 0.769 95 L CB -0.555 41.487 42.059 -0.029 0.000 0.908 95 L HN 0.500 nan 8.230 nan 0.000 0.438 96 C N -0.145 119.132 119.300 -0.038 0.000 2.432 96 C HA -0.107 4.355 4.460 0.003 0.000 0.282 96 C C 2.285 177.246 174.990 -0.047 0.000 1.388 96 C CA 0.564 59.560 59.018 -0.036 0.000 1.777 96 C CB -0.834 26.893 27.740 -0.021 0.000 1.882 96 C HN 0.428 nan 8.230 nan 0.000 0.520 97 K N 0.110 120.479 120.400 -0.053 0.000 2.417 97 K HA 0.293 4.615 4.320 0.003 0.000 0.196 97 K C 0.148 176.682 176.600 -0.109 0.000 1.023 97 K CA 0.359 56.613 56.287 -0.055 0.000 1.122 97 K CB 0.226 32.711 32.500 -0.025 0.000 0.850 97 K HN 0.490 nan 8.250 nan 0.000 0.521 98 I N 1.566 122.028 120.570 -0.181 0.000 2.607 98 I HA 0.247 4.419 4.170 0.003 0.000 0.305 98 I C -2.193 173.751 176.117 -0.288 0.000 0.995 98 I CA -2.846 58.229 61.300 -0.374 0.000 1.148 98 I CB 1.465 39.165 38.000 -0.501 0.000 1.323 98 I HN -0.206 nan 8.210 nan 0.000 0.461 99 P HA 0.070 nan 4.420 nan 0.000 0.275 99 P C -1.178 176.045 177.300 -0.127 0.000 1.270 99 P CA -0.341 62.667 63.100 -0.152 0.000 0.791 99 P CB 0.364 32.014 31.700 -0.082 0.000 1.089 100 D N -0.339 120.027 120.400 -0.057 0.000 2.382 100 D HA 0.211 4.853 4.640 0.003 0.000 0.240 100 D C 0.211 176.498 176.300 -0.021 0.000 1.146 100 D CA 0.325 54.305 54.000 -0.034 0.000 0.897 100 D CB 0.060 40.855 40.800 -0.009 0.000 1.197 100 D HN 0.216 nan 8.370 nan 0.000 0.432 101 I N -2.278 118.287 120.570 -0.008 0.000 2.740 101 I HA 0.406 4.578 4.170 0.003 0.000 0.303 101 I C -0.029 176.102 176.117 0.025 0.000 1.044 101 I CA -0.770 60.538 61.300 0.014 0.000 1.064 101 I CB 2.356 40.360 38.000 0.006 0.000 1.249 101 I HN 0.074 nan 8.210 nan 0.000 0.433 102 D N 3.701 124.121 120.400 0.033 0.000 2.262 102 D HA 0.303 4.945 4.640 0.003 0.000 0.212 102 D C 0.360 176.672 176.300 0.020 0.000 0.964 102 D CA 1.313 55.330 54.000 0.028 0.000 0.875 102 D CB 1.129 41.947 40.800 0.029 0.000 0.996 102 D HN 0.431 nan 8.370 nan 0.000 0.497 103 I N 0.629 121.211 120.570 0.020 0.000 2.533 103 I HA 0.432 4.603 4.170 0.003 0.000 0.290 103 I C -0.977 175.146 176.117 0.009 0.000 1.056 103 I CA -0.828 60.477 61.300 0.008 0.000 1.057 103 I CB 2.461 40.466 38.000 0.009 0.000 1.240 103 I HN -0.222 nan 8.210 nan 0.000 0.423 104 A N 6.072 128.886 122.820 -0.010 0.000 2.353 104 A HA 0.804 5.126 4.320 0.003 0.000 0.299 104 A C -1.103 176.469 177.584 -0.020 0.000 1.089 104 A CA -0.518 51.513 52.037 -0.011 0.000 0.736 104 A CB 1.382 20.369 19.000 -0.023 0.000 1.195 104 A HN 0.408 nan 8.150 nan 0.000 0.447 105 V N 3.213 123.122 119.914 -0.008 0.000 2.384 105 V HA 0.428 4.549 4.120 0.003 0.000 0.287 105 V C -0.394 175.695 176.094 -0.009 0.000 1.020 105 V CA -0.501 61.792 62.300 -0.012 0.000 0.850 105 V CB 1.609 33.426 31.823 -0.010 0.000 0.987 105 V HN 0.629 nan 8.190 nan 0.000 0.436 106 V N 4.993 124.899 119.914 -0.014 0.000 2.313 106 V HA 0.577 4.699 4.120 0.003 0.000 0.278 106 V C 0.877 176.965 176.094 -0.009 0.000 1.017 106 V CA 0.318 62.611 62.300 -0.010 0.000 0.823 106 V CB 0.827 32.641 31.823 -0.014 0.000 1.010 106 V HN 0.930 nan 8.190 nan 0.000 0.443 107 G N 3.703 112.498 108.800 -0.008 0.000 2.722 107 G HA2 0.267 4.228 3.960 0.003 0.000 0.201 107 G HA3 0.267 4.228 3.960 0.003 0.000 0.201 107 G C 0.941 175.837 174.900 -0.007 0.000 1.926 107 G CA 0.256 45.349 45.100 -0.011 0.000 0.872 107 G HN 0.906 nan 8.290 nan 0.000 0.581 108 G N 0.865 109.661 108.800 -0.007 0.000 2.624 108 G HA2 0.302 4.263 3.960 0.003 0.000 0.292 108 G HA3 0.302 4.263 3.960 0.003 0.000 0.292 108 G C 1.350 176.250 174.900 0.001 0.000 0.777 108 G CA 0.794 45.892 45.100 -0.003 0.000 1.883 108 G HN 0.700 nan 8.290 nan 0.000 0.505 109 S N 2.085 117.786 115.700 0.002 0.000 2.423 109 S HA -0.084 4.388 4.470 0.003 0.000 0.238 109 S C 2.192 176.796 174.600 0.006 0.000 1.028 109 S CA 0.851 59.054 58.200 0.004 0.000 1.000 109 S CB -0.479 62.724 63.200 0.007 0.000 0.797 109 S HN 1.962 nan 8.310 nan 0.000 0.487 110 G N 1.088 109.892 108.800 0.006 0.000 2.341 110 G HA2 0.054 4.016 3.960 0.003 0.000 0.292 110 G HA3 0.054 4.016 3.960 0.003 0.000 0.292 110 G C 1.204 176.109 174.900 0.009 0.000 1.021 110 G CA 0.775 45.879 45.100 0.007 0.000 0.905 110 G HN 1.777 nan 8.290 nan 0.000 0.508 111 G N -0.730 108.076 108.800 0.011 0.000 2.435 111 G HA2 -0.347 3.614 3.960 0.003 0.000 0.245 111 G HA3 -0.347 3.614 3.960 0.003 0.000 0.245 111 G C 0.662 175.570 174.900 0.013 0.000 1.073 111 G CA 1.021 46.129 45.100 0.013 0.000 0.638 111 G HN 1.049 nan 8.290 nan 0.000 0.521 112 E N 0.623 120.830 120.200 0.011 0.000 2.311 112 E HA 0.422 4.773 4.350 0.003 0.000 0.198 112 E C 1.933 178.539 176.600 0.010 0.000 1.115 112 E CA -0.251 56.155 56.400 0.010 0.000 1.140 112 E CB 0.242 29.947 29.700 0.008 0.000 1.204 112 E HN 0.406 nan 8.360 nan 0.000 0.446 113 L N 1.244 122.474 121.223 0.010 0.000 1.990 113 L HA -0.315 4.026 4.340 0.003 0.000 0.213 113 L C 2.395 179.269 176.870 0.007 0.000 1.072 113 L CA 2.060 56.904 54.840 0.007 0.000 0.755 113 L CB -0.361 41.703 42.059 0.008 0.000 0.889 113 L HN 0.251 nan 8.230 nan 0.000 0.432 114 Q N -0.737 119.069 119.800 0.010 0.000 2.096 114 Q HA -0.301 4.040 4.340 0.003 0.000 0.204 114 Q C 2.238 178.245 176.000 0.013 0.000 0.982 114 Q CA 2.299 58.109 55.803 0.011 0.000 0.850 114 Q CB -0.185 28.561 28.738 0.013 0.000 0.901 114 Q HN 0.750 nan 8.270 nan 0.000 0.422 115 E N -0.067 120.140 120.200 0.011 0.000 2.072 115 E HA -0.150 4.202 4.350 0.003 0.000 0.190 115 E C 2.078 178.685 176.600 0.011 0.000 0.982 115 E CA 0.811 57.218 56.400 0.011 0.000 0.803 115 E CB -0.087 29.618 29.700 0.009 0.000 0.755 115 E HN 0.441 nan 8.360 nan 0.000 0.453 116 I N 1.040 121.615 120.570 0.008 0.000 2.163 116 I HA -0.311 3.860 4.170 0.003 0.000 0.243 116 I C 2.389 178.512 176.117 0.009 0.000 1.085 116 I CA 0.994 62.297 61.300 0.006 0.000 1.347 116 I CB -0.203 37.799 38.000 0.003 0.000 1.044 116 I HN 0.230 nan 8.210 nan 0.000 0.408 117 L N -0.057 121.174 121.223 0.013 0.000 2.083 117 L HA -0.187 4.155 4.340 0.003 0.000 0.209 117 L C 2.788 179.689 176.870 0.052 0.000 1.083 117 L CA 1.227 56.081 54.840 0.024 0.000 0.752 117 L CB -0.600 41.472 42.059 0.021 0.000 0.899 117 L HN 0.212 nan 8.230 nan 0.000 0.433 118 R N 0.194 120.718 120.500 0.041 0.000 2.073 118 R HA -0.122 4.219 4.340 0.003 0.000 0.234 118 R C 2.290 178.613 176.300 0.038 0.000 1.134 118 R CA 1.414 57.540 56.100 0.043 0.000 0.952 118 R CB -0.379 29.936 30.300 0.025 0.000 0.850 118 R HN 0.330 nan 8.270 nan 0.000 0.433 119 I N 0.744 121.328 120.570 0.023 0.000 2.163 119 I HA -0.308 3.864 4.170 0.003 0.000 0.243 119 I C 2.367 178.496 176.117 0.019 0.000 1.085 119 I CA 1.448 62.757 61.300 0.014 0.000 1.347 119 I CB -0.318 37.684 38.000 0.003 0.000 1.044 119 I HN 0.152 nan 8.210 nan 0.000 0.408 120 I N 0.631 121.215 120.570 0.023 0.000 2.335 120 I HA -0.317 3.855 4.170 0.003 0.000 0.251 120 I C 2.656 178.812 176.117 0.066 0.000 1.129 120 I CA 1.307 62.622 61.300 0.025 0.000 1.402 120 I CB -0.371 37.634 38.000 0.008 0.000 1.069 120 I HN 0.231 nan 8.210 nan 0.000 0.424 121 K N 0.759 121.225 120.400 0.110 0.000 2.097 121 K HA -0.208 4.114 4.320 0.003 0.000 0.206 121 K C 1.283 177.943 176.600 0.101 0.000 1.049 121 K CA 1.578 57.977 56.287 0.185 0.000 0.933 121 K CB -0.031 32.591 32.500 0.204 0.000 0.717 121 K HN 0.289 nan 8.250 nan 0.000 0.442 122 D N 0.611 121.043 120.400 0.053 0.000 2.348 122 D HA -0.067 4.574 4.640 0.003 0.000 0.216 122 D C 0.855 177.166 176.300 0.019 0.000 0.970 122 D CA 0.921 54.936 54.000 0.025 0.000 0.889 122 D CB 0.264 41.071 40.800 0.010 0.000 0.912 122 D HN 0.329 nan 8.370 nan 0.000 0.524 123 K N -0.084 120.329 120.400 0.022 0.000 2.374 123 K HA 0.141 4.463 4.320 0.003 0.000 0.202 123 K C 0.276 176.888 176.600 0.019 0.000 1.040 123 K CA -0.494 55.797 56.287 0.006 0.000 1.085 123 K CB 1.104 33.593 32.500 -0.019 0.000 0.873 123 K HN -0.046 nan 8.250 nan 0.000 0.539 124 L N 2.803 124.055 121.223 0.049 0.000 2.361 124 L HA 0.099 4.440 4.340 0.003 0.000 0.278 124 L C -0.093 176.810 176.870 0.055 0.000 1.113 124 L CA 0.229 55.106 54.840 0.062 0.000 0.849 124 L CB 0.316 42.446 42.059 0.119 0.000 1.155 124 L HN -0.067 nan 8.230 nan 0.000 0.452 125 K N 5.654 126.079 120.400 0.041 0.000 2.319 125 K HA 0.227 4.549 4.320 0.003 0.000 0.265 125 K C -2.199 174.428 176.600 0.046 0.000 1.000 125 K CA -1.419 54.889 56.287 0.036 0.000 0.943 125 K CB 0.128 32.645 32.500 0.029 0.000 0.950 125 K HN 0.440 nan 8.250 nan 0.000 0.485 126 P HA -0.045 nan 4.420 nan 0.000 0.266 126 P C 0.351 177.678 177.300 0.045 0.000 1.195 126 P CA 0.724 63.850 63.100 0.043 0.000 0.768 126 P CB 0.532 32.249 31.700 0.028 0.000 0.838 127 G N 1.598 110.432 108.800 0.057 0.000 2.179 127 G HA2 -0.177 3.784 3.960 0.003 0.000 0.260 127 G HA3 -0.177 3.784 3.960 0.003 0.000 0.260 127 G C 0.660 175.590 174.900 0.050 0.000 0.977 127 G CA -0.162 44.969 45.100 0.051 0.000 0.641 127 G HN 0.899 nan 8.290 nan 0.000 0.533 128 G N -0.532 108.303 108.800 0.059 0.000 2.636 128 G HA2 0.552 4.514 3.960 0.003 0.000 0.246 128 G HA3 0.552 4.514 3.960 0.003 0.000 0.246 128 G C 0.025 174.941 174.900 0.026 0.000 1.216 128 G CA -0.225 44.901 45.100 0.042 0.000 0.854 128 G HN 0.589 nan 8.290 nan 0.000 0.572 129 R N -0.591 119.905 120.500 -0.006 0.000 2.621 129 R HA 0.534 4.876 4.340 0.003 0.000 0.292 129 R C -0.583 175.672 176.300 -0.075 0.000 0.969 129 R CA -0.545 55.533 56.100 -0.036 0.000 0.887 129 R CB 2.277 32.568 30.300 -0.015 0.000 1.180 129 R HN 0.400 nan 8.270 nan 0.000 0.450 130 I N 3.853 124.339 120.570 -0.140 0.000 2.433 130 I HA 0.478 4.649 4.170 0.003 0.000 0.292 130 I C -0.598 175.473 176.117 -0.076 0.000 1.001 130 I CA -0.780 60.430 61.300 -0.150 0.000 1.119 130 I CB 1.731 39.554 38.000 -0.296 0.000 1.289 130 I HN 0.425 nan 8.210 nan 0.000 0.438 131 I N 6.338 126.885 120.570 -0.039 0.000 2.478 131 I HA 0.374 4.546 4.170 0.003 0.000 0.287 131 I C -0.736 175.376 176.117 -0.007 0.000 1.042 131 I CA -0.688 60.617 61.300 0.007 0.000 1.067 131 I CB 2.188 40.186 38.000 -0.003 0.000 1.233 131 I HN 0.152 nan 8.210 nan 0.000 0.431 132 V N 4.560 124.477 119.914 0.003 0.000 2.459 132 V HA 0.402 4.523 4.120 0.003 0.000 0.295 132 V C 0.156 176.254 176.094 0.008 0.000 1.029 132 V CA -0.455 61.841 62.300 -0.006 0.000 0.874 132 V CB 1.924 33.735 31.823 -0.019 0.000 0.985 132 V HN 0.681 nan 8.190 nan 0.000 0.438 133 T N 4.814 119.369 114.554 0.001 0.000 2.744 133 T HA 0.630 4.982 4.350 0.003 0.000 0.291 133 T C 0.048 174.749 174.700 0.003 0.000 0.957 133 T CA -0.112 61.989 62.100 0.001 0.000 1.002 133 T CB 0.989 69.851 68.868 -0.010 0.000 0.919 133 T HN 0.901 nan 8.240 nan 0.000 0.468 134 A N 3.882 126.707 122.820 0.008 0.000 2.318 134 A HA 0.698 5.019 4.320 0.003 0.000 0.317 134 A C 0.372 177.962 177.584 0.010 0.000 1.159 134 A CA -0.586 51.458 52.037 0.012 0.000 0.799 134 A CB 0.522 19.533 19.000 0.019 0.000 1.194 134 A HN 0.703 nan 8.150 nan 0.000 0.479 135 I N 1.553 122.128 120.570 0.009 0.000 3.718 135 I HA 0.170 4.341 4.170 0.003 0.000 0.297 135 I C 0.535 176.659 176.117 0.011 0.000 1.220 135 I CA 0.780 62.084 61.300 0.006 0.000 1.381 135 I CB -0.735 37.265 38.000 0.000 0.000 1.238 135 I HN 0.519 nan 8.210 nan 0.000 0.448 136 L N 0.934 122.166 121.223 0.015 0.000 2.375 136 L HA 0.177 4.518 4.340 0.003 0.000 0.271 136 L C 1.435 178.324 176.870 0.030 0.000 1.107 136 L CA -0.389 54.463 54.840 0.019 0.000 0.806 136 L CB 1.354 43.425 42.059 0.020 0.000 1.146 136 L HN 0.029 nan 8.230 nan 0.000 0.447 137 L N 1.886 123.127 121.223 0.028 0.000 2.083 137 L HA -0.161 4.180 4.340 0.003 0.000 0.209 137 L C 2.070 178.982 176.870 0.069 0.000 1.083 137 L CA 1.890 56.753 54.840 0.038 0.000 0.752 137 L CB -0.407 41.663 42.059 0.018 0.000 0.899 137 L HN 0.643 nan 8.230 nan 0.000 0.433 138 E N -0.844 119.393 120.200 0.061 0.000 2.106 138 E HA -0.130 4.222 4.350 0.003 0.000 0.192 138 E C 2.043 178.721 176.600 0.131 0.000 0.984 138 E CA 1.665 58.125 56.400 0.099 0.000 0.806 138 E CB -0.528 29.210 29.700 0.062 0.000 0.750 138 E HN 0.483 nan 8.360 nan 0.000 0.458 139 T N 1.049 115.650 114.554 0.079 0.000 2.746 139 T HA -0.131 4.221 4.350 0.003 0.000 0.267 139 T C 1.559 176.293 174.700 0.057 0.000 1.039 139 T CA 1.288 63.422 62.100 0.057 0.000 1.142 139 T CB -0.149 68.739 68.868 0.033 0.000 0.866 139 T HN 0.123 nan 8.240 nan 0.000 0.444 140 K N 0.384 120.826 120.400 0.070 0.000 2.063 140 K HA -0.098 4.224 4.320 0.003 0.000 0.208 140 K C 2.001 178.645 176.600 0.074 0.000 1.048 140 K CA 1.428 57.752 56.287 0.061 0.000 0.928 140 K CB -0.371 32.171 32.500 0.070 0.000 0.713 140 K HN 0.283 nan 8.250 nan 0.000 0.442 141 F N 2.320 122.267 119.950 -0.006 0.000 2.060 141 F HA -0.176 4.352 4.527 0.002 0.000 0.295 141 F C 2.490 178.287 175.800 -0.004 0.000 1.120 141 F CA 1.753 59.749 58.000 -0.006 0.000 1.205 141 F CB -0.318 38.680 39.000 -0.004 0.000 0.986 141 F HN -0.019 nan 8.300 nan 0.000 0.470 142 E N 1.382 121.591 120.200 0.016 0.000 2.097 142 E HA -0.098 4.253 4.350 0.003 0.000 0.196 142 E C 1.159 177.683 176.600 -0.127 0.000 1.000 142 E CA 1.012 57.376 56.400 -0.061 0.000 0.804 142 E CB -0.623 29.119 29.700 0.069 0.000 0.740 142 E HN 0.444 nan 8.360 nan 0.000 0.454 146 C N 1.880 121.112 119.300 -0.112 0.000 2.388 146 C HA -0.099 4.363 4.460 0.003 0.000 0.277 146 C C 2.549 177.551 174.990 0.021 0.000 1.210 146 C CA 1.286 60.283 59.018 -0.035 0.000 1.743 146 C CB -1.172 26.557 27.740 -0.018 0.000 2.047 146 C HN 0.454 nan 8.230 nan 0.000 0.458 147 L N 0.194 121.436 121.223 0.031 0.000 2.129 147 L HA -0.203 4.139 4.340 0.003 0.000 0.212 147 L C 2.802 179.779 176.870 0.178 0.000 1.087 147 L CA 1.647 56.577 54.840 0.150 0.000 0.757 147 L CB -0.735 41.337 42.059 0.023 0.000 0.896 147 L HN 0.405 nan 8.230 nan 0.000 0.434 148 R N 0.110 120.636 120.500 0.043 0.000 2.090 148 R HA -0.136 4.206 4.340 0.003 0.000 0.228 148 R C 1.598 177.896 176.300 -0.003 0.000 1.110 148 R CA 1.467 57.576 56.100 0.015 0.000 0.973 148 R CB 0.005 30.282 30.300 -0.038 0.000 0.869 148 R HN 0.292 nan 8.270 nan 0.000 0.440 149 D N 0.368 120.762 120.400 -0.011 0.000 2.312 149 D HA -0.069 4.573 4.640 0.003 0.000 0.211 149 D C 1.238 177.522 176.300 -0.027 0.000 0.964 149 D CA 0.760 54.747 54.000 -0.022 0.000 0.877 149 D CB 0.205 40.991 40.800 -0.022 0.000 0.924 149 D HN 0.310 nan 8.370 nan 0.000 0.515 150 L N -0.715 120.505 121.223 -0.006 0.000 2.628 150 L HA 0.254 4.596 4.340 0.003 0.000 0.229 150 L C 1.280 177.995 176.870 -0.259 0.000 1.137 150 L CA 0.082 54.884 54.840 -0.063 0.000 0.909 150 L CB 0.143 42.247 42.059 0.075 0.000 1.137 150 L HN 0.061 nan 8.230 nan 0.000 0.470 151 G N -0.121 108.571 108.800 -0.180 0.000 2.143 151 G HA2 -0.295 3.667 3.960 0.003 0.000 0.249 151 G HA3 -0.295 3.667 3.960 0.003 0.000 0.249 151 G C 0.071 174.807 174.900 -0.273 0.000 0.981 151 G CA -0.295 44.663 45.100 -0.237 0.000 0.665 151 G HN 0.214 nan 8.290 nan 0.000 0.528 152 F N 0.689 120.619 119.950 -0.034 0.000 2.378 152 F HA 0.485 5.014 4.527 0.003 0.000 0.325 152 F C 0.645 176.418 175.800 -0.044 0.000 1.097 152 F CA -0.779 57.201 58.000 -0.033 0.000 1.079 152 F CB 0.898 39.878 39.000 -0.033 0.000 1.240 152 F HN -0.118 nan 8.300 nan 0.000 0.519 153 D N 1.848 122.355 120.400 0.179 0.000 2.313 153 D HA 0.294 4.935 4.640 0.003 0.000 0.239 153 D C -0.587 175.721 176.300 0.013 0.000 1.142 153 D CA 0.126 54.163 54.000 0.061 0.000 0.847 153 D CB 1.579 42.403 40.800 0.040 0.000 1.082 153 D HN 0.047 nan 8.370 nan 0.000 0.480 154 V N 3.746 123.634 119.914 -0.044 0.000 2.532 154 V HA 0.410 4.532 4.120 0.003 0.000 0.295 154 V C 0.462 176.408 176.094 -0.247 0.000 1.041 154 V CA -0.794 61.420 62.300 -0.144 0.000 0.926 154 V CB 1.740 33.499 31.823 -0.107 0.000 0.992 154 V HN 0.442 nan 8.190 nan 0.000 0.457 155 N N 2.747 121.163 118.700 -0.474 0.000 2.357 155 N HA 0.683 5.425 4.740 0.003 0.000 0.284 155 N C -1.336 173.833 175.510 -0.569 0.000 1.236 155 N CA -0.475 52.215 53.050 -0.600 0.000 0.774 155 N CB 3.272 41.130 38.487 -1.048 0.000 1.534 155 N HN 0.683 nan 8.380 nan 0.000 0.478 156 I N -0.000 120.400 120.570 -0.283 0.000 2.656 156 I HA 0.372 4.543 4.170 0.003 0.000 0.292 156 I C -1.373 174.771 176.117 0.045 0.000 1.144 156 I CA -0.207 61.042 61.300 -0.085 0.000 1.038 156 I CB 2.141 40.108 38.000 -0.056 0.000 1.244 156 I HN 0.359 nan 8.210 nan 0.000 0.420 157 T N 5.885 120.517 114.554 0.130 0.000 2.881 157 T HA 0.372 4.723 4.350 0.003 0.000 0.291 157 T C -1.030 173.714 174.700 0.074 0.000 0.990 157 T CA -0.561 61.611 62.100 0.119 0.000 0.976 157 T CB 1.542 70.511 68.868 0.168 0.000 0.970 157 T HN 0.481 nan 8.240 nan 0.000 0.438 158 E N 2.955 123.184 120.200 0.048 0.000 2.175 158 E HA 0.453 4.805 4.350 0.003 0.000 0.278 158 E C -0.730 175.885 176.600 0.025 0.000 0.969 158 E CA -0.570 55.850 56.400 0.033 0.000 0.796 158 E CB 1.904 31.620 29.700 0.026 0.000 1.104 158 E HN 0.462 nan 8.360 nan 0.000 0.395 159 L N 3.080 124.314 121.223 0.018 0.000 2.322 159 L HA 0.419 4.761 4.340 0.003 0.000 0.281 159 L C -0.038 176.836 176.870 0.007 0.000 1.014 159 L CA -0.698 54.149 54.840 0.010 0.000 0.815 159 L CB 1.331 43.393 42.059 0.005 0.000 1.247 159 L HN 0.299 nan 8.230 nan 0.000 0.421 160 N N 4.401 123.104 118.700 0.006 0.000 2.483 160 N HA 0.540 5.281 4.740 0.003 0.000 0.267 160 N C -1.115 174.396 175.510 0.002 0.000 0.998 160 N CA -0.305 52.747 53.050 0.004 0.000 0.918 160 N CB 2.376 40.867 38.487 0.005 0.000 1.215 160 N HN 0.424 nan 8.380 nan 0.000 0.500 161 I N 1.410 121.980 120.570 0.000 0.000 2.474 161 I HA 0.611 4.782 4.170 0.003 0.000 0.294 161 I C -0.040 176.078 176.117 0.000 0.000 1.005 161 I CA -0.807 60.492 61.300 -0.000 0.000 1.113 161 I CB 1.972 39.970 38.000 -0.002 0.000 1.289 161 I HN 0.334 nan 8.210 nan 0.000 0.436 162 A N 6.138 128.959 122.820 0.001 0.000 2.393 162 A HA 0.856 5.177 4.320 0.003 0.000 0.306 162 A C -0.697 176.889 177.584 0.002 0.000 1.050 162 A CA -0.701 51.337 52.037 0.002 0.000 0.724 162 A CB 1.299 20.300 19.000 0.002 0.000 1.248 162 A HN 0.754 nan 8.150 nan 0.000 0.424 163 R N 0.777 121.278 120.500 0.003 0.000 2.740 163 R HA 0.611 4.952 4.340 0.003 0.000 0.282 163 R C 0.249 176.552 176.300 0.005 0.000 0.969 163 R CA -0.614 55.488 56.100 0.004 0.000 0.918 163 R CB 2.236 32.539 30.300 0.006 0.000 1.175 163 R HN 0.839 nan 8.270 nan 0.000 0.464 164 G N 1.121 109.924 108.800 0.005 0.000 2.415 164 G HA2 0.262 4.224 3.960 0.003 0.000 0.269 164 G HA3 0.262 4.224 3.960 0.003 0.000 0.269 164 G C -0.706 174.198 174.900 0.006 0.000 1.209 164 G CA -0.407 44.696 45.100 0.005 0.000 0.835 164 G HN 0.409 nan 8.290 nan 0.000 0.534 165 R N 2.003 122.506 120.500 0.005 0.000 2.360 165 R HA 0.536 4.877 4.340 0.003 0.000 0.318 165 R C -0.012 176.291 176.300 0.005 0.000 0.950 165 R CA -0.704 55.399 56.100 0.006 0.000 0.837 165 R CB 1.134 31.438 30.300 0.006 0.000 1.165 165 R HN 0.574 nan 8.270 nan 0.000 0.458 166 A N 6.418 129.241 122.820 0.005 0.000 2.484 166 A HA 0.300 4.621 4.320 0.003 0.000 0.268 166 A C -0.362 177.225 177.584 0.005 0.000 1.114 166 A CA -0.033 52.007 52.037 0.005 0.000 0.780 166 A CB 0.075 19.078 19.000 0.005 0.000 1.061 166 A HN 0.711 nan 8.150 nan 0.000 0.505 167 L N 1.345 122.570 121.223 0.004 0.000 2.286 167 L HA 0.350 4.692 4.340 0.003 0.000 0.265 167 L C 1.170 178.042 176.870 0.003 0.000 1.012 167 L CA -0.852 53.990 54.840 0.004 0.000 0.818 167 L CB 1.190 43.251 42.059 0.003 0.000 1.337 167 L HN 0.775 nan 8.230 nan 0.000 0.438 168 D N 0.361 120.762 120.400 0.003 0.000 2.117 168 D HA -0.139 4.503 4.640 0.003 0.000 0.197 168 D C 1.873 178.174 176.300 0.002 0.000 0.987 168 D CA 1.484 55.486 54.000 0.003 0.000 0.829 168 D CB 0.401 41.203 40.800 0.002 0.000 0.961 168 D HN 0.513 nan 8.370 nan 0.000 0.460 169 R N 0.113 120.614 120.500 0.002 0.000 2.189 169 R HA 0.130 4.472 4.340 0.003 0.000 0.223 169 R C 1.178 177.479 176.300 0.002 0.000 1.092 169 R CA 0.918 57.019 56.100 0.002 0.000 0.989 169 R CB 0.057 30.358 30.300 0.002 0.000 0.876 169 R HN 0.132 nan 8.270 nan 0.000 0.457 170 G N -0.791 108.010 108.800 0.002 0.000 2.351 170 G HA2 0.111 4.073 3.960 0.003 0.000 0.279 170 G HA3 0.111 4.073 3.960 0.003 0.000 0.279 170 G C -1.184 173.718 174.900 0.003 0.000 1.297 170 G CA -0.476 44.626 45.100 0.003 0.000 0.886 170 G HN 0.048 nan 8.290 nan 0.000 0.493 175 S N 4.447 120.148 115.700 0.001 0.000 2.601 175 S HA 0.644 5.115 4.470 0.003 0.000 0.271 175 S C -0.115 174.484 174.600 -0.001 0.000 1.305 175 S CA -0.737 57.464 58.200 0.001 0.000 1.022 175 S CB 0.862 64.062 63.200 0.001 0.000 0.940 175 S HN 0.546 nan 8.310 nan 0.000 0.525 176 R N 2.076 122.575 120.500 -0.002 0.000 2.664 176 R HA 0.388 4.729 4.340 0.003 0.000 0.286 176 R C -0.458 175.840 176.300 -0.004 0.000 0.967 176 R CA -0.880 55.217 56.100 -0.004 0.000 0.933 176 R CB 0.512 30.808 30.300 -0.006 0.000 1.146 176 R HN 0.558 nan 8.270 nan 0.000 0.468 177 N N 2.450 121.147 118.700 -0.005 0.000 2.441 177 N HA 0.122 4.864 4.740 0.003 0.000 0.251 177 N C -2.247 173.262 175.510 -0.002 0.000 1.242 177 N CA -1.024 52.024 53.050 -0.003 0.000 0.898 177 N CB -0.112 38.373 38.487 -0.004 0.000 1.100 177 N HN 0.172 nan 8.380 nan 0.000 0.443 178 P HA 0.080 nan 4.420 nan 0.000 0.268 178 P C -0.720 176.582 177.300 0.003 0.000 1.205 178 P CA -0.026 63.076 63.100 0.003 0.000 0.771 178 P CB 0.608 32.312 31.700 0.007 0.000 0.858 179 V N 2.053 121.969 119.914 0.004 0.000 2.588 179 V HA 0.679 4.800 4.120 0.003 0.000 0.304 179 V C -0.010 176.092 176.094 0.014 0.000 1.042 179 V CA -0.857 61.446 62.300 0.005 0.000 0.877 179 V CB 1.772 33.593 31.823 -0.004 0.000 0.996 179 V HN 0.670 nan 8.190 nan 0.000 0.425 180 A N 5.463 128.294 122.820 0.019 0.000 2.324 180 A HA 0.925 5.246 4.320 0.003 0.000 0.330 180 A C -0.901 176.707 177.584 0.039 0.000 1.165 180 A CA -0.562 51.493 52.037 0.031 0.000 0.813 180 A CB 0.920 19.938 19.000 0.030 0.000 1.197 180 A HN 0.807 nan 8.150 nan 0.000 0.484 181 L N 2.820 124.085 121.223 0.070 0.000 2.319 181 L HA 0.446 4.788 4.340 0.003 0.000 0.281 181 L C -1.272 175.696 176.870 0.162 0.000 1.005 181 L CA -0.466 54.436 54.840 0.103 0.000 0.828 181 L CB 1.474 43.594 42.059 0.102 0.000 1.227 181 L HN 0.566 nan 8.230 nan 0.000 0.415 182 I N 4.497 125.125 120.570 0.097 0.000 2.339 182 I HA 0.333 4.505 4.170 0.003 0.000 0.290 182 I C -0.499 175.656 176.117 0.064 0.000 0.994 182 I CA -0.269 61.041 61.300 0.016 0.000 1.191 182 I CB 0.883 38.859 38.000 -0.039 0.000 1.343 182 I HN 0.336 nan 8.210 nan 0.000 0.458 183 Y N 2.772 123.032 120.300 -0.067 0.000 2.545 183 Y HA 0.853 5.405 4.550 0.002 0.000 0.348 183 Y C -0.103 175.737 175.900 -0.099 0.000 1.002 183 Y CA -1.276 56.771 58.100 -0.089 0.000 1.039 183 Y CB 0.919 39.340 38.460 -0.065 0.000 1.271 183 Y HN 0.541 nan 8.280 nan 0.000 0.467 184 T N -0.364 114.168 114.554 -0.037 0.000 2.934 184 T HA 0.661 5.013 4.350 0.003 0.000 0.283 184 T C 0.696 175.427 174.700 0.052 0.000 1.005 184 T CA -0.283 61.755 62.100 -0.103 0.000 1.041 184 T CB 1.137 69.780 68.868 -0.376 0.000 1.042 184 T HN 1.202 nan 8.240 nan 0.000 0.505 185 G N 0.474 109.318 108.800 0.073 0.000 2.690 185 G HA2 0.421 4.383 3.960 0.003 0.000 0.239 185 G HA3 0.421 4.383 3.960 0.003 0.000 0.239 185 G C -0.064 174.897 174.900 0.101 0.000 1.233 185 G CA -0.604 44.560 45.100 0.107 0.000 0.847 185 G HN 0.776 nan 8.290 nan 0.000 0.588 186 V N 0.000 119.967 119.914 0.089 0.000 2.409 186 V HA 0.000 4.122 4.120 0.003 0.000 0.244 186 V CA 0.000 62.339 62.300 0.064 0.000 1.235 186 V CB 0.000 31.851 31.823 0.046 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556