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 2h6y_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADDYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.298 176.300 -0.004 0.000 2.045 2 D CA 0.000 54.014 54.000 0.024 0.000 0.868 2 D CB 0.000 40.848 40.800 0.080 0.000 0.688 3 K N 2.344 122.728 120.400 -0.027 0.000 2.393 3 K HA 0.282 4.605 4.320 0.004 0.000 0.193 3 K C 0.755 177.298 176.600 -0.095 0.000 1.026 3 K CA -0.001 56.259 56.287 -0.046 0.000 1.064 3 K CB 0.665 33.146 32.500 -0.032 0.000 0.833 3 K HN 0.466 nan 8.250 nan 0.000 0.521 4 I N 2.046 122.526 120.570 -0.150 0.000 2.428 4 I HA 0.159 4.331 4.170 0.004 0.000 0.289 4 I C 0.289 176.139 176.117 -0.445 0.000 1.019 4 I CA -0.669 60.464 61.300 -0.278 0.000 1.351 4 I CB 0.975 38.795 38.000 -0.301 0.000 1.412 4 I HN -0.175 nan 8.210 nan 0.000 0.513 5 I N 5.739 126.091 120.570 -0.364 0.000 2.371 5 I HA 0.119 4.292 4.170 0.004 0.000 0.290 5 I C -0.100 175.785 176.117 -0.387 0.000 1.028 5 I CA -0.424 60.684 61.300 -0.319 0.000 1.345 5 I CB 0.207 38.092 38.000 -0.192 0.000 1.407 5 I HN 0.426 nan 8.210 nan 0.000 0.501 6 H N 7.640 126.703 119.070 -0.010 0.000 2.741 6 H HA 0.368 4.926 4.556 0.003 0.000 0.282 6 H C -0.172 175.171 175.328 0.024 0.000 1.122 6 H CA -0.443 55.621 56.048 0.026 0.000 1.293 6 H CB 0.513 30.299 29.762 0.039 0.000 1.415 6 H HN 0.400 nan 8.280 nan 0.000 0.472 7 L N 2.677 123.959 121.223 0.099 0.000 2.436 7 L HA 0.227 4.569 4.340 0.004 0.000 0.265 7 L C 1.218 178.153 176.870 0.108 0.000 1.168 7 L CA -0.264 54.623 54.840 0.078 0.000 0.815 7 L CB 0.883 42.986 42.059 0.074 0.000 1.109 7 L HN 0.579 nan 8.230 nan 0.000 0.462 8 T N -3.882 110.735 114.554 0.106 0.000 2.910 8 T HA 0.276 4.628 4.350 0.004 0.000 0.287 8 T C 0.380 175.157 174.700 0.129 0.000 1.050 8 T CA -0.811 61.347 62.100 0.096 0.000 1.011 8 T CB 1.657 70.567 68.868 0.070 0.000 1.195 8 T HN 0.426 nan 8.240 nan 0.000 0.540 9 D N 0.275 120.731 120.400 0.093 0.000 2.178 9 D HA -0.054 4.588 4.640 0.004 0.000 0.202 9 D C 1.403 177.768 176.300 0.108 0.000 0.974 9 D CA 1.024 55.077 54.000 0.089 0.000 0.841 9 D CB -0.093 40.735 40.800 0.046 0.000 0.953 9 D HN 0.534 nan 8.370 nan 0.000 0.478 10 D N -0.232 120.219 120.400 0.086 0.000 2.183 10 D HA -0.079 4.564 4.640 0.004 0.000 0.203 10 D C 2.048 178.399 176.300 0.085 0.000 0.969 10 D CA 0.862 54.907 54.000 0.075 0.000 0.842 10 D CB -0.068 40.762 40.800 0.051 0.000 0.957 10 D HN 0.207 nan 8.370 nan 0.000 0.484 11 S N -0.660 115.095 115.700 0.091 0.000 2.524 11 S HA -0.019 4.453 4.470 0.004 0.000 0.216 11 S C 1.837 176.474 174.600 0.062 0.000 0.987 11 S CA -0.386 57.850 58.200 0.061 0.000 0.909 11 S CB -0.437 62.783 63.200 0.034 0.000 0.781 11 S HN 0.105 nan 8.310 nan 0.000 0.521 12 F N 3.216 123.153 119.950 -0.021 0.000 2.065 12 F HA -0.165 4.363 4.527 0.002 0.000 0.298 12 F C 2.103 177.868 175.800 -0.058 0.000 1.112 12 F CA 2.215 60.185 58.000 -0.049 0.000 1.212 12 F CB -0.727 38.273 39.000 -0.001 0.000 0.975 12 F HN 0.297 nan 8.300 nan 0.000 0.476 13 D N -0.904 119.611 120.400 0.190 0.000 2.126 13 D HA -0.212 4.430 4.640 0.004 0.000 0.190 13 D C 2.063 178.341 176.300 -0.037 0.000 1.001 13 D CA 2.398 56.453 54.000 0.093 0.000 0.841 13 D CB -0.360 40.508 40.800 0.113 0.000 0.949 13 D HN 0.322 nan 8.370 nan 0.000 0.446 14 T N -0.357 114.173 114.554 -0.040 0.000 2.812 14 T HA -0.078 4.274 4.350 0.004 0.000 0.264 14 T C 1.220 175.846 174.700 -0.123 0.000 1.042 14 T CA 1.240 63.304 62.100 -0.061 0.000 1.140 14 T CB -0.259 68.590 68.868 -0.032 0.000 0.870 14 T HN 0.155 nan 8.240 nan 0.000 0.445 15 D N 0.470 120.763 120.400 -0.179 0.000 2.183 15 D HA 0.016 4.659 4.640 0.004 0.000 0.203 15 D C 2.059 178.146 176.300 -0.356 0.000 0.969 15 D CA 0.673 54.532 54.000 -0.234 0.000 0.842 15 D CB 0.021 40.684 40.800 -0.228 0.000 0.957 15 D HN 0.262 nan 8.370 nan 0.000 0.484 16 V N 0.079 119.663 119.914 -0.551 0.000 2.840 16 V HA 0.053 4.175 4.120 0.004 0.000 0.234 16 V C 2.360 178.178 176.094 -0.459 0.000 1.159 16 V CA 0.209 62.065 62.300 -0.740 0.000 1.194 16 V CB -0.101 30.764 31.823 -1.597 0.000 0.971 16 V HN 0.053 nan 8.190 nan 0.000 0.494 17 L N -0.116 120.905 121.223 -0.336 0.000 2.217 17 L HA 0.018 4.361 4.340 0.004 0.000 0.211 17 L C 2.102 178.949 176.870 -0.040 0.000 1.107 17 L CA 1.024 55.814 54.840 -0.085 0.000 0.783 17 L CB -0.375 41.717 42.059 0.055 0.000 0.919 17 L HN 0.260 nan 8.230 nan 0.000 0.442 18 K N 0.238 120.595 120.400 -0.072 0.000 2.353 18 K HA 0.290 4.612 4.320 0.004 0.000 0.195 18 K C 0.619 177.189 176.600 -0.050 0.000 1.031 18 K CA 0.052 56.315 56.287 -0.041 0.000 1.079 18 K CB 0.407 32.889 32.500 -0.031 0.000 0.857 18 K HN 0.080 nan 8.250 nan 0.000 0.535 19 A N 1.893 124.663 122.820 -0.082 0.000 2.425 19 A HA 0.061 4.383 4.320 0.004 0.000 0.249 19 A C -0.167 177.393 177.584 -0.039 0.000 1.084 19 A CA -0.141 51.853 52.037 -0.072 0.000 0.781 19 A CB 0.134 19.070 19.000 -0.108 0.000 1.019 19 A HN 0.053 nan 8.150 nan 0.000 0.490 20 D N 1.350 121.733 120.400 -0.028 0.000 2.558 20 D HA 0.479 5.121 4.640 0.004 0.000 0.221 20 D C 0.573 176.867 176.300 -0.010 0.000 1.143 20 D CA 1.467 55.459 54.000 -0.013 0.000 1.010 20 D CB -0.456 40.338 40.800 -0.010 0.000 1.068 20 D HN 0.935 nan 8.370 nan 0.000 0.511 21 G N 0.549 109.346 108.800 -0.006 0.000 2.356 21 G HA2 0.421 4.384 3.960 0.004 0.000 0.266 21 G HA3 0.421 4.384 3.960 0.004 0.000 0.266 21 G C -1.364 173.541 174.900 0.009 0.000 1.312 21 G CA -0.241 44.860 45.100 0.002 0.000 0.922 21 G HN 0.446 nan 8.290 nan 0.000 0.480 22 A N 0.079 122.906 122.820 0.012 0.000 2.289 22 A HA 0.714 5.037 4.320 0.004 0.000 0.298 22 A C -0.135 177.457 177.584 0.012 0.000 1.208 22 A CA -0.349 51.702 52.037 0.024 0.000 0.845 22 A CB 0.113 19.124 19.000 0.018 0.000 1.125 22 A HN 0.768 nan 8.150 nan 0.000 0.517 23 I N 3.483 124.077 120.570 0.039 0.000 2.436 23 I HA 0.220 4.393 4.170 0.004 0.000 0.289 23 I C -0.790 175.375 176.117 0.080 0.000 1.010 23 I CA -0.569 60.730 61.300 -0.001 0.000 1.098 23 I CB 1.557 39.485 38.000 -0.120 0.000 1.266 23 I HN 0.559 nan 8.210 nan 0.000 0.434 24 L N 8.379 129.616 121.223 0.024 0.000 2.268 24 L HA 0.357 4.699 4.340 0.004 0.000 0.289 24 L C -0.401 176.481 176.870 0.020 0.000 1.064 24 L CA -0.082 54.790 54.840 0.053 0.000 0.824 24 L CB 0.916 42.975 42.059 -0.000 0.000 1.202 24 L HN 0.297 nan 8.230 nan 0.000 0.433 25 V N 4.305 124.278 119.914 0.099 0.000 2.407 25 V HA 0.293 4.415 4.120 0.004 0.000 0.278 25 V C -0.320 175.735 176.094 -0.064 0.000 1.037 25 V CA -0.611 61.665 62.300 -0.040 0.000 0.900 25 V CB 1.510 33.304 31.823 -0.047 0.000 0.983 25 V HN 0.712 nan 8.190 nan 0.000 0.459 26 D N 4.004 124.321 120.400 -0.138 0.000 2.392 26 D HA 0.379 5.021 4.640 0.004 0.000 0.228 26 D C -0.886 175.407 176.300 -0.011 0.000 1.074 26 D CA -0.300 53.680 54.000 -0.034 0.000 0.838 26 D CB 0.644 41.400 40.800 -0.072 0.000 1.067 26 D HN 0.265 nan 8.370 nan 0.000 0.511 27 F N 5.410 125.480 119.950 0.200 0.000 2.390 27 F HA 0.422 4.951 4.527 0.003 0.000 0.361 27 F C 0.113 176.038 175.800 0.209 0.000 1.124 27 F CA -0.579 57.534 58.000 0.188 0.000 1.149 27 F CB 0.529 39.593 39.000 0.106 0.000 1.160 27 F HN 0.306 nan 8.300 nan 0.000 0.501 28 W N 2.272 123.605 121.300 0.054 0.000 3.018 28 W HA 0.898 5.560 4.660 0.003 0.000 0.352 28 W C -1.971 174.441 176.519 -0.178 0.000 1.230 28 W CA -1.936 55.360 57.345 -0.082 0.000 1.162 28 W CB 1.320 30.720 29.460 -0.100 0.000 1.483 28 W HN 0.617 nan 8.180 nan 0.000 0.584 29 A N 0.599 123.164 122.820 -0.425 0.000 2.572 29 A HA 0.463 4.785 4.320 0.004 0.000 0.295 29 A C 0.282 177.479 177.584 -0.645 0.000 1.072 29 A CA -0.108 51.397 52.037 -0.888 0.000 0.691 29 A CB 2.083 20.330 19.000 -1.254 0.000 1.291 29 A HN 0.715 nan 8.150 nan 0.000 0.404 30 E N 0.869 120.742 120.200 -0.546 0.000 2.150 30 E HA -0.121 4.232 4.350 0.004 0.000 0.193 30 E C 1.397 177.969 176.600 -0.047 0.000 0.985 30 E CA 2.316 58.667 56.400 -0.081 0.000 0.814 30 E CB -0.072 29.636 29.700 0.014 0.000 0.752 30 E HN 0.784 nan 8.360 nan 0.000 0.466 31 W N -0.437 120.900 121.300 0.061 0.000 3.077 31 W HA 0.171 4.832 4.660 0.003 0.000 0.245 31 W C 0.109 176.668 176.519 0.067 0.000 1.316 31 W CA -0.232 57.144 57.345 0.052 0.000 1.537 31 W CB -1.307 28.167 29.460 0.023 0.000 1.131 31 W HN 0.088 nan 8.180 nan 0.000 0.695 32 C N 3.751 122.900 119.300 -0.252 0.000 2.349 32 C HA 0.567 5.030 4.460 0.004 0.000 0.348 32 C C 2.134 177.128 174.990 0.007 0.000 1.223 32 C CA 0.433 59.350 59.018 -0.167 0.000 1.746 32 C CB -0.137 27.266 27.740 -0.561 0.000 2.360 32 C HN 0.465 nan 8.230 nan 0.000 0.533 33 G N 6.859 115.714 108.800 0.090 0.000 2.480 33 G HA2 -0.104 3.858 3.960 0.004 0.000 0.216 33 G HA3 -0.104 3.858 3.960 0.004 0.000 0.216 33 G C -0.277 174.643 174.900 0.033 0.000 1.200 33 G CA 1.188 46.328 45.100 0.067 0.000 0.782 33 G HN 0.692 nan 8.290 nan 0.000 0.554 34 P HA -0.057 nan 4.420 nan 0.000 0.218 34 P C 1.762 179.058 177.300 -0.008 0.000 1.148 34 P CA 0.984 64.090 63.100 0.011 0.000 0.822 34 P CB -0.296 31.415 31.700 0.019 0.000 0.784 35 C N 0.314 119.612 119.300 -0.002 0.000 2.429 35 C HA -0.063 4.400 4.460 0.004 0.000 0.277 35 C C 2.608 177.565 174.990 -0.056 0.000 1.262 35 C CA 0.937 59.956 59.018 0.002 0.000 1.733 35 C CB -1.445 26.344 27.740 0.082 0.000 2.010 35 C HN 0.296 nan 8.230 nan 0.000 0.483 36 K N 0.099 120.481 120.400 -0.029 0.000 2.296 36 K HA 0.038 4.360 4.320 0.004 0.000 0.200 36 K C 1.971 178.531 176.600 -0.067 0.000 1.048 36 K CA 0.907 57.159 56.287 -0.058 0.000 0.966 36 K CB -0.150 32.349 32.500 -0.003 0.000 0.754 36 K HN 0.528 nan 8.250 nan 0.000 0.466 37 M N 0.708 120.281 119.600 -0.046 0.000 2.099 37 M HA -0.104 4.378 4.480 0.004 0.000 0.262 37 M C 2.193 178.455 176.300 -0.062 0.000 1.067 37 M CA 1.569 56.844 55.300 -0.041 0.000 1.124 37 M CB -0.245 32.340 32.600 -0.025 0.000 1.353 37 M HN 0.199 nan 8.290 nan 0.000 0.410 38 I N -2.534 117.988 120.570 -0.080 0.000 3.251 38 I HA 0.119 4.292 4.170 0.004 0.000 0.277 38 I C 2.225 178.261 176.117 -0.136 0.000 1.268 38 I CA 0.597 61.840 61.300 -0.096 0.000 1.449 38 I CB -0.527 37.417 38.000 -0.094 0.000 1.083 38 I HN 0.052 nan 8.210 nan 0.000 0.464 39 A N 3.213 125.928 122.820 -0.176 0.000 1.859 39 A HA -0.083 4.240 4.320 0.004 0.000 0.217 39 A C 0.430 177.920 177.584 -0.157 0.000 1.198 39 A CA 2.050 53.947 52.037 -0.233 0.000 0.629 39 A CB -2.163 16.660 19.000 -0.295 0.000 0.830 39 A HN 0.465 nan 8.150 nan 0.000 0.446 40 P HA -0.081 nan 4.420 nan 0.000 0.222 40 P C 1.397 178.661 177.300 -0.060 0.000 1.147 40 P CA 0.891 63.947 63.100 -0.074 0.000 0.790 40 P CB -0.142 31.526 31.700 -0.054 0.000 0.780 41 I N -0.650 119.882 120.570 -0.064 0.000 2.252 41 I HA -0.194 3.978 4.170 0.004 0.000 0.245 41 I C 2.574 178.660 176.117 -0.053 0.000 1.102 41 I CA 1.085 62.356 61.300 -0.047 0.000 1.385 41 I CB -0.593 37.378 38.000 -0.048 0.000 1.064 41 I HN -0.179 nan 8.210 nan 0.000 0.414 42 L N 0.179 121.351 121.223 -0.085 0.000 2.079 42 L HA -0.255 4.087 4.340 0.004 0.000 0.210 42 L C 2.135 178.960 176.870 -0.075 0.000 1.081 42 L CA 1.179 55.962 54.840 -0.096 0.000 0.752 42 L CB -0.750 41.222 42.059 -0.144 0.000 0.896 42 L HN 0.289 nan 8.230 nan 0.000 0.433 43 D N 0.115 120.472 120.400 -0.072 0.000 2.104 43 D HA -0.198 4.444 4.640 0.004 0.000 0.194 43 D C 2.101 178.388 176.300 -0.021 0.000 0.994 43 D CA 1.338 55.308 54.000 -0.049 0.000 0.830 43 D CB -0.134 40.639 40.800 -0.046 0.000 0.959 43 D HN 0.434 nan 8.370 nan 0.000 0.452 44 E N 0.188 120.380 120.200 -0.012 0.000 2.110 44 E HA -0.111 4.241 4.350 0.004 0.000 0.193 44 E C 2.298 178.927 176.600 0.048 0.000 0.988 44 E CA 0.383 56.791 56.400 0.013 0.000 0.804 44 E CB 0.114 29.821 29.700 0.012 0.000 0.745 44 E HN 0.282 nan 8.360 nan 0.000 0.458 45 I N 1.257 121.856 120.570 0.048 0.000 2.252 45 I HA -0.199 3.973 4.170 0.004 0.000 0.245 45 I C 2.608 178.798 176.117 0.121 0.000 1.102 45 I CA 0.865 62.230 61.300 0.109 0.000 1.385 45 I CB -1.133 36.861 38.000 -0.010 0.000 1.064 45 I HN 0.006 nan 8.210 nan 0.000 0.414 46 A N 1.089 123.929 122.820 0.032 0.000 1.903 46 A HA -0.273 4.050 4.320 0.004 0.000 0.219 46 A C 1.959 179.573 177.584 0.048 0.000 1.191 46 A CA 2.382 54.431 52.037 0.021 0.000 0.638 46 A CB -0.715 18.269 19.000 -0.027 0.000 0.823 46 A HN 0.378 nan 8.150 nan 0.000 0.451 47 D N 0.042 120.465 120.400 0.039 0.000 2.084 47 D HA -0.108 4.534 4.640 0.004 0.000 0.194 47 D C 1.455 177.778 176.300 0.039 0.000 0.990 47 D CA 1.539 55.557 54.000 0.029 0.000 0.826 47 D CB -0.576 40.233 40.800 0.015 0.000 0.971 47 D HN 0.411 nan 8.370 nan 0.000 0.453 48 D N -0.706 119.737 120.400 0.073 0.000 2.144 48 D HA -0.137 4.505 4.640 0.004 0.000 0.199 48 D C 1.214 177.469 176.300 -0.076 0.000 0.984 48 D CA 0.883 54.894 54.000 0.018 0.000 0.834 48 D CB -0.256 40.595 40.800 0.085 0.000 0.955 48 D HN 0.376 nan 8.370 nan 0.000 0.465 49 Y N 0.313 120.604 120.300 -0.015 0.000 2.524 49 Y HA 0.186 4.738 4.550 0.004 0.000 0.266 49 Y C 0.528 176.416 175.900 -0.020 0.000 1.180 49 Y CA -0.442 57.649 58.100 -0.015 0.000 1.244 49 Y CB 0.115 38.568 38.460 -0.011 0.000 1.125 49 Y HN -0.181 nan 8.280 nan 0.000 0.524 50 Q N 0.679 120.524 119.800 0.076 0.000 2.478 50 Q HA 0.019 4.361 4.340 0.004 0.000 0.323 50 Q C 1.230 177.238 176.000 0.013 0.000 1.087 50 Q CA 1.494 57.315 55.803 0.030 0.000 1.056 50 Q CB -0.045 28.696 28.738 0.005 0.000 1.018 50 Q HN 0.773 nan 8.270 nan 0.000 0.387 51 G N 3.366 112.175 108.800 0.016 0.000 2.195 51 G HA2 -0.314 3.648 3.960 0.004 0.000 0.246 51 G HA3 -0.314 3.648 3.960 0.004 0.000 0.246 51 G C 0.725 175.635 174.900 0.017 0.000 0.984 51 G CA 0.505 45.609 45.100 0.006 0.000 0.633 51 G HN 0.623 nan 8.290 nan 0.000 0.525 52 K N -0.760 119.668 120.400 0.047 0.000 2.367 52 K HA 0.501 4.824 4.320 0.004 0.000 0.198 52 K C 0.625 177.276 176.600 0.085 0.000 1.132 52 K CA 1.109 57.440 56.287 0.073 0.000 0.941 52 K CB 0.233 32.801 32.500 0.112 0.000 1.052 52 K HN 0.747 nan 8.250 nan 0.000 0.507 53 L N -2.445 118.836 121.223 0.095 0.000 2.600 53 L HA 0.536 4.878 4.340 0.004 0.000 0.257 53 L C -1.246 175.636 176.870 0.020 0.000 1.048 53 L CA -0.668 54.200 54.840 0.046 0.000 0.869 53 L CB 1.450 43.526 42.059 0.028 0.000 1.482 53 L HN -0.218 nan 8.230 nan 0.000 0.408 54 T N 0.515 115.058 114.554 -0.018 0.000 2.823 54 T HA 0.749 5.102 4.350 0.004 0.000 0.279 54 T C -0.385 174.273 174.700 -0.069 0.000 0.998 54 T CA -0.542 61.529 62.100 -0.047 0.000 0.994 54 T CB 1.829 70.654 68.868 -0.072 0.000 0.960 54 T HN 0.555 nan 8.240 nan 0.000 0.448 55 V N 2.299 122.163 119.914 -0.084 0.000 2.509 55 V HA 0.758 4.881 4.120 0.004 0.000 0.284 55 V C 0.247 176.251 176.094 -0.149 0.000 1.047 55 V CA -0.536 61.699 62.300 -0.107 0.000 0.952 55 V CB 1.067 32.825 31.823 -0.107 0.000 0.988 55 V HN 1.126 nan 8.190 nan 0.000 0.469 56 A N 5.069 127.796 122.820 -0.155 0.000 2.449 56 A HA 0.849 5.172 4.320 0.004 0.000 0.302 56 A C -0.800 176.693 177.584 -0.151 0.000 1.048 56 A CA -0.890 51.037 52.037 -0.183 0.000 0.708 56 A CB 1.591 20.463 19.000 -0.213 0.000 1.274 56 A HN 0.775 nan 8.150 nan 0.000 0.410 57 K N 0.790 121.132 120.400 -0.097 0.000 2.345 57 K HA 0.616 4.938 4.320 0.004 0.000 0.255 57 K C -1.684 175.010 176.600 0.156 0.000 0.934 57 K CA -0.502 55.809 56.287 0.040 0.000 0.801 57 K CB 2.524 35.059 32.500 0.058 0.000 1.137 57 K HN 0.488 nan 8.250 nan 0.000 0.424 58 L N 3.170 124.469 121.223 0.126 0.000 2.342 58 L HA 0.316 4.659 4.340 0.004 0.000 0.276 58 L C -0.766 176.096 176.870 -0.013 0.000 0.997 58 L CA -0.436 54.442 54.840 0.062 0.000 0.838 58 L CB 1.155 43.168 42.059 -0.077 0.000 1.224 58 L HN 0.579 nan 8.230 nan 0.000 0.416 59 N N 4.500 123.071 118.700 -0.213 0.000 2.442 59 N HA 0.040 4.782 4.740 0.004 0.000 0.265 59 N C 0.973 176.283 175.510 -0.334 0.000 1.138 59 N CA -0.155 52.453 53.050 -0.737 0.000 0.956 59 N CB 1.076 39.065 38.487 -0.830 0.000 1.067 59 N HN 0.769 nan 8.380 nan 0.000 0.474 60 I N 0.915 121.315 120.570 -0.283 0.000 3.428 60 I HA 0.102 4.275 4.170 0.004 0.000 0.286 60 I C 0.855 176.945 176.117 -0.045 0.000 1.287 60 I CA 0.701 61.962 61.300 -0.065 0.000 1.396 60 I CB 0.035 38.053 38.000 0.030 0.000 1.062 60 I HN 0.269 nan 8.210 nan 0.000 0.471 61 D N 0.920 121.261 120.400 -0.098 0.000 2.259 61 D HA -0.052 4.590 4.640 0.004 0.000 0.216 61 D C 2.044 178.321 176.300 -0.039 0.000 0.961 61 D CA 1.012 54.999 54.000 -0.022 0.000 0.878 61 D CB -0.095 40.716 40.800 0.020 0.000 1.009 61 D HN 0.508 nan 8.370 nan 0.000 0.490 62 Q N 0.183 119.931 119.800 -0.087 0.000 2.230 62 Q HA 0.045 4.387 4.340 0.004 0.000 0.202 62 Q C 0.081 176.064 176.000 -0.029 0.000 0.963 62 Q CA 0.673 56.442 55.803 -0.057 0.000 0.866 62 Q CB 0.358 29.051 28.738 -0.075 0.000 0.931 62 Q HN 0.100 nan 8.270 nan 0.000 0.452 63 N N 0.579 119.260 118.700 -0.031 0.000 2.790 63 N HA 0.135 4.877 4.740 0.004 0.000 0.256 63 N C -2.324 173.195 175.510 0.015 0.000 1.409 63 N CA -0.885 52.166 53.050 0.003 0.000 0.799 63 N CB 1.480 39.980 38.487 0.022 0.000 1.170 63 N HN 0.086 nan 8.380 nan 0.000 0.507 64 P HA 0.031 nan 4.420 nan 0.000 0.236 64 P C 1.278 178.585 177.300 0.012 0.000 1.177 64 P CA 0.540 63.649 63.100 0.015 0.000 0.773 64 P CB 0.438 32.144 31.700 0.010 0.000 0.878 65 G N -0.166 108.639 108.800 0.009 0.000 2.464 65 G HA2 -0.111 3.851 3.960 0.004 0.000 0.217 65 G HA3 -0.111 3.851 3.960 0.004 0.000 0.217 65 G C 1.340 176.229 174.900 -0.019 0.000 1.138 65 G CA 0.861 45.959 45.100 -0.004 0.000 0.793 65 G HN 0.194 nan 8.290 nan 0.000 0.539 66 T N 1.233 115.780 114.554 -0.012 0.000 2.939 66 T HA 0.237 4.590 4.350 0.004 0.000 0.254 66 T C 2.847 177.570 174.700 0.037 0.000 1.041 66 T CA 0.912 62.982 62.100 -0.050 0.000 1.142 66 T CB -0.181 68.561 68.868 -0.211 0.000 0.874 66 T HN 0.297 nan 8.240 nan 0.000 0.452 67 A N 2.499 125.343 122.820 0.041 0.000 1.892 67 A HA -0.062 4.260 4.320 0.004 0.000 0.218 67 A C 0.049 177.559 177.584 -0.123 0.000 1.188 67 A CA 1.512 53.451 52.037 -0.163 0.000 0.631 67 A CB -1.708 17.213 19.000 -0.131 0.000 0.822 67 A HN 0.359 nan 8.150 nan 0.000 0.447 68 P HA -0.144 nan 4.420 nan 0.000 0.219 68 P C 0.969 178.204 177.300 -0.109 0.000 1.146 68 P CA 1.409 64.464 63.100 -0.076 0.000 0.808 68 P CB -0.082 31.585 31.700 -0.054 0.000 0.779 69 K N -2.108 118.207 120.400 -0.142 0.000 2.442 69 K HA -0.076 4.246 4.320 0.004 0.000 0.198 69 K C 0.602 176.866 176.600 -0.560 0.000 1.042 69 K CA 1.003 57.100 56.287 -0.317 0.000 0.958 69 K CB -0.188 32.098 32.500 -0.357 0.000 0.766 69 K HN 0.304 nan 8.250 nan 0.000 0.474 70 Y N -0.613 119.618 120.300 -0.114 0.000 2.682 70 Y HA 0.223 4.774 4.550 0.003 0.000 0.251 70 Y C 1.018 176.832 175.900 -0.142 0.000 1.172 70 Y CA -0.264 57.771 58.100 -0.108 0.000 1.186 70 Y CB 1.112 39.504 38.460 -0.114 0.000 1.216 70 Y HN 0.097 nan 8.280 nan 0.000 0.540 71 G N 1.137 109.902 108.800 -0.058 0.000 2.258 71 G HA2 -0.290 3.672 3.960 0.004 0.000 0.274 71 G HA3 -0.290 3.672 3.960 0.004 0.000 0.274 71 G C 0.030 174.889 174.900 -0.068 0.000 1.021 71 G CA 0.009 45.075 45.100 -0.057 0.000 0.798 71 G HN 0.205 nan 8.290 nan 0.000 0.507 72 I N 0.104 120.599 120.570 -0.125 0.000 2.587 72 I HA 0.179 4.351 4.170 0.004 0.000 0.284 72 I C 1.369 177.442 176.117 -0.074 0.000 1.134 72 I CA 0.360 61.568 61.300 -0.154 0.000 1.410 72 I CB 0.537 38.337 38.000 -0.334 0.000 1.392 72 I HN 0.164 nan 8.210 nan 0.000 0.545 73 R N 4.647 125.125 120.500 -0.036 0.000 1.933 73 R HA 0.256 4.599 4.340 0.004 0.000 0.167 73 R C 0.838 177.155 176.300 0.029 0.000 1.823 73 R CA 0.116 56.215 56.100 -0.001 0.000 1.418 73 R CB -0.939 29.362 30.300 0.002 0.000 1.174 73 R HN 0.658 nan 8.270 nan 0.000 0.476 74 G N 2.572 111.391 108.800 0.031 0.000 2.491 74 G HA2 0.407 4.369 3.960 0.004 0.000 0.238 74 G HA3 0.407 4.369 3.960 0.004 0.000 0.238 74 G C 0.275 175.210 174.900 0.060 0.000 1.277 74 G CA -0.205 44.928 45.100 0.055 0.000 0.851 74 G HN 0.335 nan 8.290 nan 0.000 0.573 75 I N -0.424 120.194 120.570 0.080 0.000 2.785 75 I HA 0.610 4.782 4.170 0.004 0.000 0.302 75 I C -2.431 173.718 176.117 0.053 0.000 1.069 75 I CA -3.075 58.269 61.300 0.074 0.000 1.045 75 I CB 2.582 40.620 38.000 0.062 0.000 1.236 75 I HN 0.251 nan 8.210 nan 0.000 0.429 76 P HA 0.187 nan 4.420 nan 0.000 0.271 76 P C -0.684 176.665 177.300 0.082 0.000 1.216 76 P CA 0.059 63.210 63.100 0.085 0.000 0.776 76 P CB 0.914 32.645 31.700 0.052 0.000 0.881 77 T N 3.363 118.010 114.554 0.156 0.000 2.786 77 T HA 0.434 4.786 4.350 0.004 0.000 0.283 77 T C -0.018 174.823 174.700 0.234 0.000 0.992 77 T CA -0.425 61.765 62.100 0.149 0.000 0.954 77 T CB 0.378 69.318 68.868 0.120 0.000 0.934 77 T HN 0.196 nan 8.240 nan 0.000 0.440 78 L N 4.576 125.857 121.223 0.097 0.000 2.265 78 L HA 0.521 4.863 4.340 0.004 0.000 0.289 78 L C -0.449 176.506 176.870 0.141 0.000 1.033 78 L CA -0.693 54.201 54.840 0.091 0.000 0.814 78 L CB 0.786 42.808 42.059 -0.061 0.000 1.203 78 L HN 0.377 nan 8.230 nan 0.000 0.423 79 L N 4.871 126.235 121.223 0.236 0.000 2.296 79 L HA 0.408 4.750 4.340 0.004 0.000 0.286 79 L C -0.463 176.490 176.870 0.138 0.000 1.023 79 L CA -0.759 54.167 54.840 0.143 0.000 0.812 79 L CB 2.026 44.147 42.059 0.105 0.000 1.223 79 L HN 0.418 nan 8.230 nan 0.000 0.421 80 L N 4.206 125.478 121.223 0.082 0.000 2.261 80 L HA 0.447 4.790 4.340 0.004 0.000 0.289 80 L C -0.842 176.003 176.870 -0.042 0.000 1.059 80 L CA 0.395 55.282 54.840 0.078 0.000 0.816 80 L CB 0.267 42.344 42.059 0.030 0.000 1.191 80 L HN 0.193 nan 8.230 nan 0.000 0.431 81 F N 4.325 124.278 119.950 0.005 0.000 2.404 81 F HA 0.465 4.996 4.527 0.006 0.000 0.339 81 F C 0.525 176.317 175.800 -0.015 0.000 1.105 81 F CA -0.432 57.568 58.000 -0.000 0.000 1.087 81 F CB 1.155 40.136 39.000 -0.032 0.000 1.143 81 F HN 0.311 nan 8.300 nan 0.000 0.491 82 K N 2.991 123.486 120.400 0.158 0.000 2.521 82 K HA 0.202 4.524 4.320 0.004 0.000 0.248 82 K C -0.409 176.253 176.600 0.104 0.000 0.978 82 K CA -0.541 55.801 56.287 0.093 0.000 0.947 82 K CB 0.705 33.229 32.500 0.040 0.000 1.165 82 K HN 0.655 nan 8.250 nan 0.000 0.445 83 N N 2.022 120.773 118.700 0.085 0.000 2.721 83 N HA -0.232 4.510 4.740 0.004 0.000 0.249 83 N C 0.452 176.024 175.510 0.102 0.000 1.072 83 N CA 1.057 54.146 53.050 0.065 0.000 0.710 83 N CB -0.570 37.945 38.487 0.046 0.000 0.993 83 N HN 1.121 nan 8.380 nan 0.000 0.547 84 G N -0.442 108.460 108.800 0.169 0.000 2.175 84 G HA2 -0.278 3.684 3.960 0.004 0.000 0.244 84 G HA3 -0.278 3.684 3.960 0.004 0.000 0.244 84 G C -0.284 174.861 174.900 0.408 0.000 0.982 84 G CA 0.467 45.719 45.100 0.255 0.000 0.641 84 G HN 0.545 nan 8.290 nan 0.000 0.527 85 E N 0.394 120.778 120.200 0.307 0.000 2.155 85 E HA 0.490 4.843 4.350 0.004 0.000 0.264 85 E C 0.149 176.781 176.600 0.054 0.000 0.886 85 E CA -0.901 55.611 56.400 0.186 0.000 0.752 85 E CB 2.509 32.274 29.700 0.108 0.000 1.133 85 E HN 0.122 nan 8.360 nan 0.000 0.414 86 V N 2.779 122.630 119.914 -0.105 0.000 2.540 86 V HA 0.001 4.123 4.120 0.004 0.000 0.297 86 V C 0.943 176.954 176.094 -0.139 0.000 1.024 86 V CA 0.844 62.936 62.300 -0.347 0.000 1.105 86 V CB 0.816 32.416 31.823 -0.373 0.000 0.938 86 V HN 0.930 nan 8.190 nan 0.000 0.482 87 A N 3.970 126.713 122.820 -0.130 0.000 2.055 87 A HA 0.779 5.102 4.320 0.004 0.000 0.205 87 A C 0.912 178.458 177.584 -0.063 0.000 1.235 87 A CA 0.760 52.752 52.037 -0.075 0.000 0.822 87 A CB 0.309 19.265 19.000 -0.072 0.000 0.903 87 A HN 1.239 nan 8.150 nan 0.000 0.473 88 A N -1.316 121.478 122.820 -0.044 0.000 2.574 88 A HA 0.647 4.969 4.320 0.004 0.000 0.297 88 A C -0.830 176.875 177.584 0.202 0.000 1.062 88 A CA -0.262 51.816 52.037 0.067 0.000 0.686 88 A CB 0.856 19.814 19.000 -0.071 0.000 1.285 88 A HN 0.139 nan 8.150 nan 0.000 0.403 89 T N 1.246 115.948 114.554 0.246 0.000 2.879 89 T HA 0.642 4.994 4.350 0.004 0.000 0.290 89 T C -0.789 173.944 174.700 0.055 0.000 0.993 89 T CA -0.399 61.781 62.100 0.132 0.000 0.975 89 T CB 1.477 70.380 68.868 0.060 0.000 0.981 89 T HN 0.618 nan 8.240 nan 0.000 0.439 90 K N 2.292 122.624 120.400 -0.113 0.000 2.541 90 K HA 0.651 4.973 4.320 0.004 0.000 0.250 90 K C -1.503 175.012 176.600 -0.142 0.000 0.950 90 K CA -0.540 55.582 56.287 -0.274 0.000 0.805 90 K CB 1.402 33.450 32.500 -0.754 0.000 1.166 90 K HN 0.401 nan 8.250 nan 0.000 0.430 91 V N 3.809 123.669 119.914 -0.089 0.000 2.384 91 V HA 0.876 4.998 4.120 0.004 0.000 0.287 91 V C 0.421 176.489 176.094 -0.042 0.000 1.020 91 V CA 0.240 62.517 62.300 -0.040 0.000 0.850 91 V CB 0.709 32.523 31.823 -0.015 0.000 0.987 91 V HN 0.997 nan 8.190 nan 0.000 0.436 92 G N 3.946 112.731 108.800 -0.026 0.000 2.566 92 G HA2 0.362 4.324 3.960 0.004 0.000 0.599 92 G HA3 0.362 4.324 3.960 0.004 0.000 0.599 92 G C -0.269 174.607 174.900 -0.041 0.000 1.292 92 G CA -0.231 44.857 45.100 -0.020 0.000 0.922 92 G HN 1.416 nan 8.290 nan 0.000 0.514 93 A N -0.503 122.298 122.820 -0.031 0.000 2.304 93 A HA 0.971 5.294 4.320 0.004 0.000 0.271 93 A C 0.497 178.048 177.584 -0.054 0.000 1.091 93 A CA 0.581 52.593 52.037 -0.041 0.000 0.812 93 A CB 0.483 19.468 19.000 -0.025 0.000 1.056 93 A HN 2.340 nan 8.150 nan 0.000 0.489 94 L N -1.001 120.187 121.223 -0.059 0.000 2.582 94 L HA 0.718 5.061 4.340 0.004 0.000 0.257 94 L C -0.162 176.684 176.870 -0.041 0.000 0.974 94 L CA -0.689 54.118 54.840 -0.056 0.000 0.851 94 L CB 1.531 43.538 42.059 -0.087 0.000 1.424 94 L HN 0.800 nan 8.230 nan 0.000 0.412 95 S N 0.359 116.044 115.700 -0.025 0.000 2.617 95 S HA 0.212 4.684 4.470 0.004 0.000 0.259 95 S C 0.794 175.389 174.600 -0.008 0.000 1.301 95 S CA 0.073 58.264 58.200 -0.014 0.000 0.984 95 S CB 1.299 64.497 63.200 -0.004 0.000 0.954 95 S HN 0.946 nan 8.310 nan 0.000 0.572 96 K N 0.449 120.850 120.400 0.002 0.000 2.097 96 K HA -0.051 4.271 4.320 0.004 0.000 0.205 96 K C 2.146 178.768 176.600 0.037 0.000 1.050 96 K CA 1.294 57.591 56.287 0.017 0.000 0.938 96 K CB -1.182 31.331 32.500 0.022 0.000 0.718 96 K HN 0.814 nan 8.250 nan 0.000 0.442 97 G N 0.672 109.491 108.800 0.033 0.000 2.418 97 G HA2 -0.271 3.691 3.960 0.004 0.000 0.217 97 G HA3 -0.271 3.691 3.960 0.004 0.000 0.217 97 G C 1.298 176.227 174.900 0.049 0.000 1.158 97 G CA 0.585 45.710 45.100 0.042 0.000 0.771 97 G HN 0.393 nan 8.290 nan 0.000 0.545 98 Q N -0.830 118.990 119.800 0.033 0.000 2.119 98 Q HA 0.028 4.370 4.340 0.004 0.000 0.201 98 Q C 2.454 178.490 176.000 0.061 0.000 0.972 98 Q CA 0.795 56.619 55.803 0.036 0.000 0.847 98 Q CB -0.197 28.543 28.738 0.003 0.000 0.903 98 Q HN 0.401 nan 8.270 nan 0.000 0.433 99 L N 1.286 122.532 121.223 0.039 0.000 2.056 99 L HA -0.146 4.196 4.340 0.004 0.000 0.207 99 L C 2.149 179.085 176.870 0.110 0.000 1.078 99 L CA 1.804 56.678 54.840 0.057 0.000 0.749 99 L CB -0.474 41.579 42.059 -0.011 0.000 0.901 99 L HN 0.030 nan 8.230 nan 0.000 0.433 100 K N -0.329 120.133 120.400 0.104 0.000 2.020 100 K HA -0.243 4.079 4.320 0.004 0.000 0.212 100 K C 1.977 178.671 176.600 0.156 0.000 1.050 100 K CA 2.113 58.501 56.287 0.169 0.000 0.929 100 K CB -0.186 32.421 32.500 0.178 0.000 0.714 100 K HN 0.464 nan 8.250 nan 0.000 0.443 101 E N -0.362 119.914 120.200 0.127 0.000 2.058 101 E HA -0.223 4.129 4.350 0.004 0.000 0.194 101 E C 1.926 178.596 176.600 0.117 0.000 0.997 101 E CA 1.529 57.994 56.400 0.107 0.000 0.801 101 E CB -0.277 29.478 29.700 0.092 0.000 0.746 101 E HN 0.350 nan 8.360 nan 0.000 0.450 102 F N 1.473 121.422 119.950 -0.002 0.000 2.126 102 F HA -0.205 4.324 4.527 0.003 0.000 0.299 102 F C 1.946 177.730 175.800 -0.027 0.000 1.096 102 F CA 1.321 59.311 58.000 -0.017 0.000 1.255 102 F CB -0.115 38.867 39.000 -0.029 0.000 0.997 102 F HN -0.086 nan 8.300 nan 0.000 0.479 103 L N -0.208 120.988 121.223 -0.045 0.000 2.044 103 L HA -0.167 4.175 4.340 0.004 0.000 0.205 103 L C 2.194 179.012 176.870 -0.087 0.000 1.075 103 L CA 1.345 56.075 54.840 -0.184 0.000 0.747 103 L CB -0.852 41.034 42.059 -0.289 0.000 0.903 103 L HN 0.024 nan 8.230 nan 0.000 0.435 104 D N 0.394 120.823 120.400 0.049 0.000 2.123 104 D HA -0.178 4.464 4.640 0.004 0.000 0.196 104 D C 2.158 178.449 176.300 -0.013 0.000 0.992 104 D CA 1.563 55.605 54.000 0.070 0.000 0.833 104 D CB -0.025 40.831 40.800 0.093 0.000 0.954 104 D HN 0.312 nan 8.370 nan 0.000 0.455 105 A N 0.314 123.099 122.820 -0.058 0.000 2.014 105 A HA -0.081 4.241 4.320 0.004 0.000 0.218 105 A C 1.856 179.362 177.584 -0.131 0.000 1.163 105 A CA 0.969 52.961 52.037 -0.076 0.000 0.652 105 A CB -0.093 18.870 19.000 -0.061 0.000 0.808 105 A HN 0.142 nan 8.150 nan 0.000 0.449 106 N N -0.646 117.913 118.700 -0.234 0.000 2.282 106 N HA 0.163 4.905 4.740 0.004 0.000 0.185 106 N C 1.378 176.784 175.510 -0.174 0.000 1.099 106 N CA 0.212 53.103 53.050 -0.264 0.000 0.878 106 N CB 0.223 38.405 38.487 -0.507 0.000 0.993 106 N HN 0.403 nan 8.380 nan 0.000 0.481 107 L N 1.077 122.227 121.223 -0.123 0.000 2.156 107 L HA 0.088 4.430 4.340 0.004 0.000 0.208 107 L C 1.447 178.298 176.870 -0.031 0.000 1.095 107 L CA 0.045 54.854 54.840 -0.053 0.000 0.770 107 L CB -0.403 41.661 42.059 0.007 0.000 0.914 107 L HN 0.003 nan 8.230 nan 0.000 0.439 108 A N 0.000 122.800 122.820 -0.033 0.000 2.254 108 A HA 0.000 4.322 4.320 0.004 0.000 0.244 108 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 108 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486