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 3a1m_1_C DATA FIRST_RESID 18 DATA SEQUENCE GNGTILVKGN VTIIVEGNAD ITVKGDATTL VEGNQTNTVN GNLSWKVAGT DATA SEQUENCE VDWDVGGDWT EKMASMSSIS SGQYTIDGSR IDIGSVEGYI PEAPRDGQAY DATA SEQUENCE VRKDGEWVFL S 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 18 G C 0.000 174.899 174.900 -0.002 0.000 0.946 18 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 19 N N 1.146 119.845 118.700 -0.002 0.000 2.503 19 N HA 0.469 5.208 4.740 -0.001 0.000 0.267 19 N C 0.495 176.004 175.510 -0.002 0.000 1.214 19 N CA 0.493 53.542 53.050 -0.002 0.000 0.959 19 N CB 1.476 39.961 38.487 -0.002 0.000 1.142 19 N HN 0.208 nan 8.380 nan 0.000 0.455 20 G N -0.616 108.183 108.800 -0.002 0.000 2.425 20 G HA2 0.303 4.263 3.960 -0.001 0.000 0.302 20 G HA3 0.303 4.263 3.960 -0.001 0.000 0.302 20 G C 0.274 175.173 174.900 -0.002 0.000 1.159 20 G CA -0.498 44.601 45.100 -0.002 0.000 0.865 20 G HN 0.548 nan 8.290 nan 0.000 0.515 21 T N -0.578 113.975 114.554 -0.002 0.000 2.937 21 T HA 0.207 4.556 4.350 -0.001 0.000 0.316 21 T C 0.369 175.068 174.700 -0.002 0.000 1.079 21 T CA -0.060 62.039 62.100 -0.002 0.000 1.131 21 T CB 0.191 69.058 68.868 -0.002 0.000 1.000 21 T HN 0.283 nan 8.240 nan 0.000 0.549 22 I N 3.242 123.811 120.570 -0.002 0.000 2.331 22 I HA 0.417 4.587 4.170 -0.001 0.000 0.292 22 I C -0.159 175.957 176.117 -0.002 0.000 0.998 22 I CA -0.879 60.420 61.300 -0.002 0.000 1.267 22 I CB 1.341 39.340 38.000 -0.002 0.000 1.386 22 I HN 0.550 nan 8.210 nan 0.000 0.476 23 L N 8.036 129.258 121.223 -0.002 0.000 2.356 23 L HA 0.540 4.879 4.340 -0.001 0.000 0.277 23 L C -0.844 176.025 176.870 -0.001 0.000 0.996 23 L CA -0.432 54.407 54.840 -0.001 0.000 0.822 23 L CB 1.738 43.797 42.059 -0.001 0.000 1.256 23 L HN 0.281 nan 8.230 nan 0.000 0.413 24 V N 5.230 125.143 119.914 -0.001 0.000 2.333 24 V HA 0.312 4.431 4.120 -0.001 0.000 0.274 24 V C 0.442 176.536 176.094 -0.001 0.000 1.028 24 V CA -0.629 61.670 62.300 -0.001 0.000 0.851 24 V CB 0.986 32.808 31.823 -0.001 0.000 1.000 24 V HN 0.651 nan 8.190 nan 0.000 0.456 25 K N 4.355 124.754 120.400 -0.001 0.000 3.006 25 K HA 0.507 4.827 4.320 -0.001 0.000 0.262 25 K C 0.709 177.308 176.600 -0.001 0.000 1.289 25 K CA 0.193 56.479 56.287 -0.001 0.000 1.245 25 K CB 0.207 32.707 32.500 -0.001 0.000 1.614 25 K HN 0.988 nan 8.250 nan 0.000 0.322 26 G N 0.176 108.975 108.800 -0.001 0.000 2.441 26 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.222 26 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.222 26 G C -1.369 173.531 174.900 -0.001 0.000 1.254 26 G CA -0.962 44.138 45.100 -0.001 0.000 0.959 26 G HN 0.205 nan 8.290 nan 0.000 0.474 27 N N -0.689 118.010 118.700 -0.001 0.000 2.424 27 N HA 0.512 5.251 4.740 -0.001 0.000 0.257 27 N C -0.659 174.850 175.510 -0.001 0.000 1.250 27 N CA -0.077 52.973 53.050 -0.000 0.000 0.946 27 N CB 1.883 40.370 38.487 -0.000 0.000 1.175 27 N HN 0.643 nan 8.380 nan 0.000 0.477 28 V N 0.158 120.071 119.914 -0.001 0.000 2.709 28 V HA 0.501 4.620 4.120 -0.001 0.000 0.308 28 V C -1.006 175.087 176.094 -0.001 0.000 1.062 28 V CA -0.331 61.969 62.300 -0.001 0.000 0.901 28 V CB 1.948 33.770 31.823 -0.001 0.000 1.003 28 V HN 0.700 nan 8.190 nan 0.000 0.425 29 T N 7.903 122.456 114.554 -0.001 0.000 2.847 29 T HA 0.623 4.973 4.350 -0.001 0.000 0.291 29 T C -0.648 174.051 174.700 -0.002 0.000 0.998 29 T CA -0.091 62.008 62.100 -0.002 0.000 0.967 29 T CB 0.868 69.735 68.868 -0.001 0.000 0.954 29 T HN 0.493 nan 8.240 nan 0.000 0.441 30 I N 3.816 124.385 120.570 -0.003 0.000 2.465 30 I HA 0.540 4.709 4.170 -0.001 0.000 0.291 30 I C -0.721 175.394 176.117 -0.004 0.000 1.014 30 I CA -1.011 60.286 61.300 -0.004 0.000 1.093 30 I CB 2.019 40.017 38.000 -0.004 0.000 1.267 30 I HN 0.484 nan 8.210 nan 0.000 0.431 31 I N 6.478 127.045 120.570 -0.004 0.000 2.418 31 I HA 0.346 4.516 4.170 -0.001 0.000 0.287 31 I C -0.663 175.450 176.117 -0.006 0.000 1.008 31 I CA -0.818 60.479 61.300 -0.005 0.000 1.104 31 I CB 1.990 39.987 38.000 -0.004 0.000 1.264 31 I HN 0.146 nan 8.210 nan 0.000 0.438 32 V N 6.482 126.392 119.914 -0.007 0.000 2.350 32 V HA 0.195 4.315 4.120 -0.001 0.000 0.276 32 V C 0.994 177.083 176.094 -0.008 0.000 1.028 32 V CA -0.339 61.956 62.300 -0.008 0.000 0.860 32 V CB 1.183 32.999 31.823 -0.011 0.000 0.990 32 V HN 0.779 nan 8.190 nan 0.000 0.453 33 E N 3.099 123.294 120.200 -0.007 0.000 2.204 33 E HA -0.009 4.341 4.350 -0.001 0.000 0.194 33 E C 1.324 177.919 176.600 -0.008 0.000 0.989 33 E CA 1.076 57.472 56.400 -0.007 0.000 0.824 33 E CB 0.341 30.038 29.700 -0.005 0.000 0.756 33 E HN 0.866 nan 8.360 nan 0.000 0.477 34 G N 0.450 109.245 108.800 -0.009 0.000 3.099 34 G HA2 0.159 4.119 3.960 -0.001 0.000 0.151 34 G HA3 0.159 4.119 3.960 -0.001 0.000 0.151 34 G C -0.149 174.744 174.900 -0.012 0.000 1.265 34 G CA -0.586 44.508 45.100 -0.010 0.000 0.981 34 G HN -0.037 nan 8.290 nan 0.000 0.601 35 N N 0.559 119.251 118.700 -0.014 0.000 2.513 35 N HA 0.513 5.252 4.740 -0.001 0.000 0.274 35 N C -0.291 175.208 175.510 -0.019 0.000 1.189 35 N CA -0.036 53.003 53.050 -0.018 0.000 0.975 35 N CB 1.618 40.094 38.487 -0.018 0.000 1.157 35 N HN 0.590 nan 8.380 nan 0.000 0.465 36 A N 0.581 123.386 122.820 -0.024 0.000 2.303 36 A HA 0.341 4.660 4.320 -0.001 0.000 0.320 36 A C -0.827 176.738 177.584 -0.031 0.000 1.192 36 A CA -0.608 51.414 52.037 -0.025 0.000 0.821 36 A CB 0.682 19.667 19.000 -0.026 0.000 1.188 36 A HN 0.552 nan 8.150 nan 0.000 0.492 37 D N 3.029 123.412 120.400 -0.028 0.000 2.469 37 D HA 0.518 5.157 4.640 -0.001 0.000 0.251 37 D C -1.127 175.156 176.300 -0.028 0.000 1.173 37 D CA 0.016 53.997 54.000 -0.030 0.000 0.882 37 D CB 0.773 41.558 40.800 -0.025 0.000 1.129 37 D HN 0.433 nan 8.370 nan 0.000 0.549 38 I N 2.202 122.752 120.570 -0.033 0.000 2.433 38 I HA 0.308 4.478 4.170 -0.001 0.000 0.292 38 I C -0.102 175.999 176.117 -0.027 0.000 1.001 38 I CA -0.520 60.764 61.300 -0.028 0.000 1.119 38 I CB 2.372 40.354 38.000 -0.029 0.000 1.289 38 I HN 0.121 nan 8.210 nan 0.000 0.438 39 T N 5.280 119.822 114.554 -0.019 0.000 2.841 39 T HA 0.480 4.829 4.350 -0.001 0.000 0.285 39 T C -0.551 174.143 174.700 -0.010 0.000 0.991 39 T CA -0.457 61.634 62.100 -0.015 0.000 0.966 39 T CB 1.888 70.749 68.868 -0.012 0.000 0.962 39 T HN 0.165 nan 8.240 nan 0.000 0.438 40 V N 4.546 124.456 119.914 -0.007 0.000 2.409 40 V HA 0.352 4.471 4.120 -0.001 0.000 0.291 40 V C 0.927 177.020 176.094 -0.001 0.000 1.020 40 V CA -0.732 61.566 62.300 -0.003 0.000 0.848 40 V CB 1.647 33.469 31.823 -0.001 0.000 0.990 40 V HN 0.831 nan 8.190 nan 0.000 0.430 41 K N 2.601 123.000 120.400 -0.001 0.000 2.365 41 K HA 0.184 4.504 4.320 -0.001 0.000 0.197 41 K C 1.235 177.836 176.600 0.002 0.000 1.042 41 K CA 0.757 57.044 56.287 0.000 0.000 0.987 41 K CB 0.517 33.016 32.500 -0.001 0.000 0.779 41 K HN 0.835 nan 8.250 nan 0.000 0.484 42 G N 0.649 109.450 108.800 0.001 0.000 3.134 42 G HA2 0.102 4.061 3.960 -0.001 0.000 0.158 42 G HA3 0.102 4.061 3.960 -0.001 0.000 0.158 42 G C -0.686 174.215 174.900 0.003 0.000 1.334 42 G CA -0.431 44.669 45.100 0.001 0.000 1.001 42 G HN -0.055 nan 8.290 nan 0.000 0.600 43 D N 0.442 120.843 120.400 0.001 0.000 2.294 43 D HA 0.579 5.219 4.640 -0.001 0.000 0.250 43 D C -0.067 176.234 176.300 0.002 0.000 1.058 43 D CA 0.118 54.119 54.000 0.002 0.000 0.950 43 D CB 1.732 42.531 40.800 -0.002 0.000 1.158 43 D HN 0.460 nan 8.370 nan 0.000 0.453 44 A N 0.604 123.427 122.820 0.005 0.000 2.343 44 A HA 0.657 4.976 4.320 -0.001 0.000 0.316 44 A C -0.304 177.282 177.584 0.002 0.000 1.104 44 A CA -0.644 51.397 52.037 0.007 0.000 0.768 44 A CB 1.045 20.054 19.000 0.015 0.000 1.213 44 A HN 0.504 nan 8.150 nan 0.000 0.456 45 T N -0.626 113.927 114.554 -0.001 0.000 2.881 45 T HA 0.770 5.120 4.350 -0.001 0.000 0.290 45 T C -0.533 174.164 174.700 -0.004 0.000 1.000 45 T CA -0.515 61.581 62.100 -0.007 0.000 0.978 45 T CB 1.585 70.447 68.868 -0.010 0.000 0.997 45 T HN 0.499 nan 8.240 nan 0.000 0.443 46 T N 3.417 117.968 114.554 -0.005 0.000 2.886 46 T HA 0.663 5.013 4.350 -0.001 0.000 0.292 46 T C -1.383 173.313 174.700 -0.007 0.000 1.012 46 T CA -0.706 61.393 62.100 -0.001 0.000 0.982 46 T CB 1.510 70.382 68.868 0.007 0.000 1.018 46 T HN 0.797 nan 8.240 nan 0.000 0.451 47 L N 3.752 124.972 121.223 -0.004 0.000 2.409 47 L HA 0.816 5.155 4.340 -0.001 0.000 0.272 47 L C -1.533 175.336 176.870 -0.002 0.000 0.980 47 L CA -0.599 54.237 54.840 -0.006 0.000 0.826 47 L CB 1.703 43.758 42.059 -0.006 0.000 1.268 47 L HN 0.465 nan 8.230 nan 0.000 0.407 48 V N 5.466 125.379 119.914 -0.001 0.000 2.378 48 V HA 0.379 4.498 4.120 -0.001 0.000 0.288 48 V C 0.705 176.800 176.094 0.001 0.000 1.016 48 V CA -0.361 61.940 62.300 0.002 0.000 0.840 48 V CB 1.254 33.080 31.823 0.005 0.000 0.994 48 V HN 0.892 nan 8.190 nan 0.000 0.431 49 E N 2.936 123.136 120.200 0.001 0.000 2.216 49 E HA 0.045 4.395 4.350 -0.001 0.000 0.192 49 E C 1.387 177.988 176.600 0.001 0.000 0.988 49 E CA 0.949 57.349 56.400 0.001 0.000 0.834 49 E CB 0.413 30.114 29.700 0.000 0.000 0.772 49 E HN 0.857 nan 8.360 nan 0.000 0.479 50 G N 0.661 109.461 108.800 0.001 0.000 3.075 50 G HA2 0.136 4.095 3.960 -0.001 0.000 0.156 50 G HA3 0.136 4.095 3.960 -0.001 0.000 0.156 50 G C 0.022 174.922 174.900 0.001 0.000 1.403 50 G CA -0.508 44.593 45.100 0.001 0.000 1.033 50 G HN -0.036 nan 8.290 nan 0.000 0.589 51 N N 0.407 119.107 118.700 0.000 0.000 2.508 51 N HA 0.324 5.064 4.740 -0.001 0.000 0.285 51 N C -0.654 174.857 175.510 0.002 0.000 1.144 51 N CA -0.117 52.933 53.050 -0.001 0.000 0.978 51 N CB 1.827 40.312 38.487 -0.004 0.000 1.180 51 N HN 0.489 nan 8.380 nan 0.000 0.484 52 Q N 0.291 120.092 119.800 0.003 0.000 2.340 52 Q HA 0.451 4.791 4.340 -0.001 0.000 0.268 52 Q C -1.461 174.543 176.000 0.008 0.000 1.031 52 Q CA -0.501 55.308 55.803 0.010 0.000 0.804 52 Q CB 1.142 29.891 28.738 0.019 0.000 1.286 52 Q HN 0.485 nan 8.270 nan 0.000 0.448 53 T N 3.751 118.312 114.554 0.011 0.000 2.937 53 T HA 0.453 4.802 4.350 -0.001 0.000 0.297 53 T C -1.083 173.628 174.700 0.019 0.000 0.991 53 T CA -0.803 61.302 62.100 0.009 0.000 0.990 53 T CB 0.721 69.590 68.868 0.002 0.000 0.991 53 T HN 0.481 nan 8.240 nan 0.000 0.440 54 N N 2.168 120.885 118.700 0.028 0.000 2.399 54 N HA 0.512 5.251 4.740 -0.001 0.000 0.280 54 N C -0.958 174.572 175.510 0.033 0.000 1.008 54 N CA -0.444 52.630 53.050 0.040 0.000 0.894 54 N CB 2.183 40.714 38.487 0.074 0.000 1.273 54 N HN 0.449 nan 8.380 nan 0.000 0.486 55 T N 0.823 115.392 114.554 0.024 0.000 2.841 55 T HA 0.529 4.878 4.350 -0.001 0.000 0.283 55 T C -0.297 174.413 174.700 0.018 0.000 1.000 55 T CA -0.470 61.642 62.100 0.019 0.000 0.977 55 T CB 1.751 70.626 68.868 0.011 0.000 0.979 55 T HN 0.040 nan 8.240 nan 0.000 0.446 56 V N 3.718 123.644 119.914 0.020 0.000 2.525 56 V HA 0.336 4.456 4.120 -0.001 0.000 0.299 56 V C 0.247 176.348 176.094 0.012 0.000 1.034 56 V CA -0.876 61.432 62.300 0.013 0.000 0.863 56 V CB 1.964 33.798 31.823 0.018 0.000 0.999 56 V HN 0.784 nan 8.190 nan 0.000 0.423 57 N N 2.750 121.454 118.700 0.006 0.000 2.424 57 N HA 0.082 4.822 4.740 -0.001 0.000 0.178 57 N C 1.010 176.524 175.510 0.007 0.000 1.060 57 N CA 0.917 53.971 53.050 0.006 0.000 0.901 57 N CB 0.724 39.213 38.487 0.003 0.000 0.979 57 N HN 0.793 nan 8.380 nan 0.000 0.451 58 G N 0.052 108.855 108.800 0.004 0.000 3.227 58 G HA2 0.210 4.170 3.960 -0.001 0.000 0.171 58 G HA3 0.210 4.170 3.960 -0.001 0.000 0.171 58 G C -0.068 174.839 174.900 0.011 0.000 1.463 58 G CA -0.250 44.853 45.100 0.005 0.000 1.016 58 G HN 0.056 nan 8.290 nan 0.000 0.594 59 N N -0.416 118.289 118.700 0.009 0.000 2.430 59 N HA 0.511 5.250 4.740 -0.001 0.000 0.298 59 N C -1.383 174.134 175.510 0.012 0.000 1.130 59 N CA -0.438 52.623 53.050 0.018 0.000 0.894 59 N CB 2.378 40.876 38.487 0.018 0.000 1.209 59 N HN 0.280 nan 8.380 nan 0.000 0.503 60 L N 0.441 121.685 121.223 0.034 0.000 2.313 60 L HA 0.534 4.874 4.340 -0.001 0.000 0.283 60 L C -0.712 176.192 176.870 0.056 0.000 1.013 60 L CA -0.077 54.781 54.840 0.031 0.000 0.816 60 L CB 1.341 43.459 42.059 0.098 0.000 1.236 60 L HN 0.363 nan 8.230 nan 0.000 0.419 61 S N 4.213 119.902 115.700 -0.019 0.000 2.561 61 S HA 0.573 5.043 4.470 -0.001 0.000 0.303 61 S C -1.647 172.934 174.600 -0.032 0.000 1.110 61 S CA -0.298 57.918 58.200 0.026 0.000 1.034 61 S CB 0.755 63.953 63.200 -0.004 0.000 1.010 61 S HN 0.598 nan 8.310 nan 0.000 0.482 62 W N 2.520 123.853 121.300 0.056 0.000 2.600 62 W HA 0.519 5.179 4.660 -0.000 0.000 0.325 62 W C -0.211 176.337 176.519 0.050 0.000 1.034 62 W CA -0.604 56.776 57.345 0.059 0.000 1.226 62 W CB 1.333 30.846 29.460 0.088 0.000 1.379 62 W HN 0.349 nan 8.180 nan 0.000 0.466 63 K N 3.026 123.593 120.400 0.277 0.000 2.502 63 K HA 0.606 4.925 4.320 -0.001 0.000 0.254 63 K C -1.357 175.357 176.600 0.190 0.000 0.947 63 K CA -0.782 55.616 56.287 0.184 0.000 0.834 63 K CB 2.175 34.735 32.500 0.100 0.000 1.112 63 K HN 0.139 nan 8.250 nan 0.000 0.427 64 V N 2.617 122.630 119.914 0.164 0.000 2.443 64 V HA 0.247 4.367 4.120 -0.001 0.000 0.293 64 V C 0.622 176.763 176.094 0.079 0.000 1.021 64 V CA -0.486 61.894 62.300 0.133 0.000 0.848 64 V CB 1.391 33.282 31.823 0.114 0.000 0.998 64 V HN 0.980 nan 8.190 nan 0.000 0.424 65 A N 3.838 126.695 122.820 0.062 0.000 1.968 65 A HA 0.295 4.615 4.320 -0.001 0.000 0.217 65 A C 1.537 179.139 177.584 0.031 0.000 1.169 65 A CA 1.461 53.524 52.037 0.043 0.000 0.638 65 A CB -0.294 18.727 19.000 0.035 0.000 0.812 65 A HN 0.925 nan 8.150 nan 0.000 0.446 66 G N -1.016 107.799 108.800 0.026 0.000 3.022 66 G HA2 0.426 4.386 3.960 -0.001 0.000 0.157 66 G HA3 0.426 4.386 3.960 -0.001 0.000 0.157 66 G C 0.345 175.248 174.900 0.006 0.000 1.468 66 G CA 0.533 45.639 45.100 0.011 0.000 1.058 66 G HN 0.566 nan 8.290 nan 0.000 0.581 67 T N -2.377 112.172 114.554 -0.007 0.000 2.934 67 T HA 0.597 4.947 4.350 -0.001 0.000 0.283 67 T C -0.548 174.133 174.700 -0.032 0.000 1.005 67 T CA -0.627 61.463 62.100 -0.017 0.000 1.041 67 T CB 1.817 70.671 68.868 -0.023 0.000 1.042 67 T HN 0.315 nan 8.240 nan 0.000 0.505 68 V N 1.557 121.452 119.914 -0.032 0.000 2.495 68 V HA 0.590 4.710 4.120 -0.001 0.000 0.298 68 V C -0.693 175.377 176.094 -0.041 0.000 1.031 68 V CA -0.661 61.601 62.300 -0.062 0.000 0.871 68 V CB 1.517 33.337 31.823 -0.006 0.000 0.988 68 V HN 1.119 nan 8.190 nan 0.000 0.432 69 D N 2.931 123.256 120.400 -0.125 0.000 2.757 69 D HA 0.557 5.196 4.640 -0.001 0.000 0.249 69 D C -1.651 174.557 176.300 -0.155 0.000 1.168 69 D CA -0.214 53.747 54.000 -0.064 0.000 0.870 69 D CB 1.404 42.166 40.800 -0.063 0.000 1.411 69 D HN 0.404 nan 8.370 nan 0.000 0.525 70 W N 2.628 123.922 121.300 -0.011 0.000 2.600 70 W HA 0.347 5.007 4.660 -0.000 0.000 0.325 70 W C -0.799 175.748 176.519 0.047 0.000 1.034 70 W CA -0.773 56.603 57.345 0.051 0.000 1.226 70 W CB 1.793 31.356 29.460 0.172 0.000 1.379 70 W HN 0.213 nan 8.180 nan 0.000 0.466 71 D N 3.048 123.586 120.400 0.231 0.000 2.462 71 D HA 0.448 5.088 4.640 -0.001 0.000 0.245 71 D C -1.619 174.792 176.300 0.185 0.000 1.122 71 D CA -0.381 53.718 54.000 0.166 0.000 0.864 71 D CB 1.404 42.249 40.800 0.075 0.000 1.098 71 D HN 0.078 nan 8.370 nan 0.000 0.541 72 V N 4.159 124.199 119.914 0.210 0.000 2.378 72 V HA 0.490 4.610 4.120 -0.001 0.000 0.288 72 V C 1.499 177.667 176.094 0.125 0.000 1.016 72 V CA -0.416 62.004 62.300 0.200 0.000 0.840 72 V CB 1.567 33.571 31.823 0.302 0.000 0.994 72 V HN 0.706 nan 8.190 nan 0.000 0.431 73 G N 3.404 112.257 108.800 0.088 0.000 2.403 73 G HA2 0.161 4.121 3.960 -0.001 0.000 0.216 73 G HA3 0.161 4.121 3.960 -0.001 0.000 0.216 73 G C 0.745 175.679 174.900 0.058 0.000 1.154 73 G CA 0.820 45.956 45.100 0.059 0.000 0.784 73 G HN 0.857 nan 8.290 nan 0.000 0.538 74 G N -0.570 108.267 108.800 0.062 0.000 2.828 74 G HA2 0.455 4.415 3.960 -0.001 0.000 0.244 74 G HA3 0.455 4.415 3.960 -0.001 0.000 0.244 74 G C -1.237 173.707 174.900 0.073 0.000 1.365 74 G CA -0.479 44.651 45.100 0.052 0.000 1.041 74 G HN 0.026 nan 8.290 nan 0.000 0.560 75 D N -0.043 120.392 120.400 0.058 0.000 2.458 75 D HA 0.104 4.744 4.640 -0.001 0.000 0.243 75 D C -0.495 175.875 176.300 0.117 0.000 1.146 75 D CA 0.200 54.248 54.000 0.081 0.000 0.877 75 D CB 0.807 41.638 40.800 0.050 0.000 1.176 75 D HN 0.224 nan 8.370 nan 0.000 0.461 76 W N 2.976 124.246 121.300 -0.050 0.000 2.391 76 W HA 0.322 4.981 4.660 -0.001 0.000 0.311 76 W C -1.063 175.412 176.519 -0.072 0.000 1.087 76 W CA -0.472 56.824 57.345 -0.081 0.000 1.209 76 W CB 1.070 30.455 29.460 -0.124 0.000 1.273 76 W HN 0.087 nan 8.180 nan 0.000 0.482 77 T N 5.812 120.455 114.554 0.148 0.000 2.848 77 T HA 0.374 4.724 4.350 -0.001 0.000 0.285 77 T C -0.814 173.951 174.700 0.109 0.000 0.995 77 T CA -0.558 61.621 62.100 0.133 0.000 0.970 77 T CB 2.127 71.012 68.868 0.028 0.000 0.976 77 T HN 0.442 nan 8.240 nan 0.000 0.441 78 E N 1.646 121.943 120.200 0.162 0.000 2.366 78 E HA 0.665 5.014 4.350 -0.001 0.000 0.278 78 E C -1.653 174.992 176.600 0.075 0.000 0.923 78 E CA -1.225 55.249 56.400 0.122 0.000 0.761 78 E CB 2.257 32.105 29.700 0.247 0.000 1.231 78 E HN 0.271 nan 8.360 nan 0.000 0.443 79 K N 2.446 122.876 120.400 0.049 0.000 2.468 79 K HA 0.512 4.832 4.320 -0.001 0.000 0.252 79 K C -0.725 175.896 176.600 0.034 0.000 0.932 79 K CA -0.880 55.428 56.287 0.034 0.000 0.794 79 K CB 1.979 34.492 32.500 0.022 0.000 1.241 79 K HN 0.686 nan 8.250 nan 0.000 0.428 80 M N -0.215 119.404 119.600 0.030 0.000 2.773 80 M HA 0.488 4.968 4.480 -0.001 0.000 0.270 80 M C -0.868 175.446 176.300 0.023 0.000 1.238 80 M CA -0.513 54.806 55.300 0.031 0.000 0.832 80 M CB 0.922 33.546 32.600 0.040 0.000 1.672 80 M HN 0.516 nan 8.290 nan 0.000 0.480 81 A N 1.119 123.953 122.820 0.023 0.000 1.930 81 A HA 0.385 4.705 4.320 -0.001 0.000 0.215 81 A C 0.904 178.497 177.584 0.015 0.000 1.176 81 A CA 1.623 53.670 52.037 0.017 0.000 0.632 81 A CB -0.351 18.660 19.000 0.018 0.000 0.819 81 A HN 1.358 nan 8.150 nan 0.000 0.445 82 S N -2.645 113.066 115.700 0.018 0.000 2.588 82 S HA 0.643 5.113 4.470 -0.001 0.000 0.269 82 S C -0.978 173.633 174.600 0.018 0.000 1.157 82 S CA -0.566 57.643 58.200 0.014 0.000 0.824 82 S CB 1.161 64.368 63.200 0.012 0.000 1.126 82 S HN 0.581 nan 8.310 nan 0.000 0.464 83 M N 2.045 121.652 119.600 0.011 0.000 2.326 83 M HA 0.754 5.234 4.480 -0.001 0.000 0.306 83 M C -1.128 175.177 176.300 0.007 0.000 1.054 83 M CA -0.211 55.097 55.300 0.013 0.000 0.922 83 M CB 2.052 34.656 32.600 0.006 0.000 1.632 83 M HN 0.869 nan 8.290 nan 0.000 0.436 84 S N 3.039 118.749 115.700 0.018 0.000 2.756 84 S HA 0.707 5.176 4.470 -0.001 0.000 0.303 84 S C -1.580 173.041 174.600 0.034 0.000 1.135 84 S CA -0.450 57.759 58.200 0.014 0.000 1.066 84 S CB 0.757 63.968 63.200 0.018 0.000 1.008 84 S HN 0.776 nan 8.310 nan 0.000 0.482 85 S N 5.871 121.591 115.700 0.033 0.000 2.718 85 S HA 0.642 5.112 4.470 -0.001 0.000 0.294 85 S C -0.951 173.733 174.600 0.141 0.000 1.157 85 S CA -0.578 57.688 58.200 0.110 0.000 1.121 85 S CB -0.044 63.253 63.200 0.162 0.000 1.015 85 S HN 0.733 nan 8.310 nan 0.000 0.479 86 I N 4.311 124.968 120.570 0.145 0.000 2.447 86 I HA 0.364 4.533 4.170 -0.001 0.000 0.287 86 I C 0.032 176.243 176.117 0.157 0.000 1.023 86 I CA -0.567 60.810 61.300 0.129 0.000 1.083 86 I CB 2.254 40.291 38.000 0.063 0.000 1.245 86 I HN 0.620 nan 8.210 nan 0.000 0.434 87 S N 3.001 118.829 115.700 0.215 0.000 2.525 87 S HA 0.362 4.832 4.470 -0.001 0.000 0.290 87 S C 0.715 175.371 174.600 0.092 0.000 1.152 87 S CA -0.656 57.626 58.200 0.137 0.000 1.072 87 S CB 1.923 65.207 63.200 0.139 0.000 1.027 87 S HN 0.547 nan 8.310 nan 0.000 0.500 88 S N 2.122 117.855 115.700 0.056 0.000 2.382 88 S HA 0.113 4.583 4.470 -0.001 0.000 0.228 88 S C 1.268 175.892 174.600 0.041 0.000 1.027 88 S CA 1.265 59.490 58.200 0.042 0.000 0.991 88 S CB -0.604 62.614 63.200 0.029 0.000 0.823 88 S HN 0.959 nan 8.310 nan 0.000 0.469 89 G N 0.045 108.869 108.800 0.041 0.000 3.194 89 G HA2 0.499 4.459 3.960 -0.001 0.000 0.160 89 G HA3 0.499 4.459 3.960 -0.001 0.000 0.160 89 G C -0.920 174.013 174.900 0.055 0.000 1.267 89 G CA -0.591 44.531 45.100 0.036 0.000 0.962 89 G HN 0.237 nan 8.290 nan 0.000 0.612 90 Q N -0.793 119.030 119.800 0.038 0.000 2.373 90 Q HA 0.467 4.807 4.340 -0.001 0.000 0.255 90 Q C -1.566 174.477 176.000 0.071 0.000 0.980 90 Q CA 0.181 56.017 55.803 0.054 0.000 0.882 90 Q CB 1.403 30.153 28.738 0.020 0.000 1.249 90 Q HN 0.478 nan 8.270 nan 0.000 0.438 91 Y N 0.657 120.947 120.300 -0.016 0.000 2.326 91 Y HA 0.423 4.973 4.550 -0.001 0.000 0.329 91 Y C -1.031 174.849 175.900 -0.032 0.000 0.973 91 Y CA -0.461 57.623 58.100 -0.026 0.000 1.162 91 Y CB 1.601 40.045 38.460 -0.026 0.000 1.147 91 Y HN 0.520 nan 8.280 nan 0.000 0.456 92 T N 7.159 121.729 114.554 0.027 0.000 2.848 92 T HA 0.585 4.935 4.350 -0.001 0.000 0.285 92 T C -0.890 173.819 174.700 0.015 0.000 0.995 92 T CA -0.488 61.639 62.100 0.045 0.000 0.970 92 T CB 1.005 69.860 68.868 -0.022 0.000 0.976 92 T HN 0.460 nan 8.240 nan 0.000 0.441 93 I N 2.591 123.189 120.570 0.047 0.000 2.545 93 I HA 0.578 4.747 4.170 -0.001 0.000 0.292 93 I C -0.903 175.195 176.117 -0.032 0.000 1.040 93 I CA -0.628 60.672 61.300 -0.000 0.000 1.068 93 I CB 2.164 40.179 38.000 0.025 0.000 1.251 93 I HN 0.508 nan 8.210 nan 0.000 0.424 94 D N 2.911 123.281 120.400 -0.049 0.000 2.583 94 D HA 0.820 5.460 4.640 -0.001 0.000 0.248 94 D C -0.950 175.319 176.300 -0.052 0.000 1.209 94 D CA -0.146 53.824 54.000 -0.050 0.000 0.848 94 D CB 2.743 43.519 40.800 -0.039 0.000 1.431 94 D HN 0.744 nan 8.370 nan 0.000 0.436 95 G N -0.927 107.845 108.800 -0.048 0.000 2.547 95 G HA2 0.380 4.340 3.960 -0.001 0.000 0.291 95 G HA3 0.380 4.340 3.960 -0.001 0.000 0.291 95 G C 0.431 175.310 174.900 -0.036 0.000 1.471 95 G CA 0.119 45.193 45.100 -0.043 0.000 0.798 95 G HN 0.402 nan 8.290 nan 0.000 0.504 96 S N -0.653 115.031 115.700 -0.028 0.000 2.428 96 S HA 0.158 4.627 4.470 -0.001 0.000 0.230 96 S C 0.970 175.554 174.600 -0.027 0.000 1.014 96 S CA 0.577 58.764 58.200 -0.023 0.000 0.957 96 S CB 0.038 63.228 63.200 -0.016 0.000 0.784 96 S HN 0.600 nan 8.310 nan 0.000 0.499 97 R N -0.314 120.167 120.500 -0.031 0.000 2.698 97 R HA 0.692 5.032 4.340 -0.001 0.000 0.275 97 R C -1.606 174.666 176.300 -0.046 0.000 1.001 97 R CA -0.585 55.493 56.100 -0.036 0.000 0.896 97 R CB 1.854 32.138 30.300 -0.027 0.000 1.218 97 R HN 0.200 nan 8.270 nan 0.000 0.462 98 I N 1.273 121.807 120.570 -0.060 0.000 2.478 98 I HA 0.278 4.448 4.170 -0.001 0.000 0.287 98 I C -1.014 175.059 176.117 -0.072 0.000 1.042 98 I CA -0.549 60.705 61.300 -0.076 0.000 1.067 98 I CB 2.235 40.168 38.000 -0.112 0.000 1.233 98 I HN 0.370 nan 8.210 nan 0.000 0.431 99 D N 7.779 128.145 120.400 -0.057 0.000 2.408 99 D HA 0.526 5.166 4.640 -0.001 0.000 0.243 99 D C -0.737 175.536 176.300 -0.045 0.000 1.075 99 D CA -0.216 53.758 54.000 -0.044 0.000 0.832 99 D CB 2.603 43.385 40.800 -0.029 0.000 1.162 99 D HN 0.292 nan 8.370 nan 0.000 0.515 100 I N 1.075 121.619 120.570 -0.042 0.000 2.410 100 I HA 0.236 4.406 4.170 -0.001 0.000 0.286 100 I C 0.934 177.040 176.117 -0.018 0.000 1.009 100 I CA -0.674 60.604 61.300 -0.037 0.000 1.111 100 I CB 1.788 39.759 38.000 -0.048 0.000 1.262 100 I HN 0.571 nan 8.210 nan 0.000 0.443 101 G N 4.503 113.294 108.800 -0.016 0.000 2.371 101 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.299 101 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.299 101 G C 0.719 175.617 174.900 -0.004 0.000 1.014 101 G CA 0.657 45.752 45.100 -0.007 0.000 1.097 101 G HN 0.814 nan 8.290 nan 0.000 0.512 102 S N -3.457 112.238 115.700 -0.007 0.000 2.884 102 S HA -0.295 4.174 4.470 -0.001 0.000 0.274 102 S C 1.083 175.681 174.600 -0.004 0.000 1.308 102 S CA 1.482 59.678 58.200 -0.006 0.000 1.340 102 S CB -1.178 62.021 63.200 -0.003 0.000 1.657 102 S HN 2.013 nan 8.310 nan 0.000 0.699 103 V N 0.856 120.770 119.914 -0.001 0.000 2.567 103 V HA 0.596 4.716 4.120 -0.001 0.000 0.289 103 V C 0.851 176.942 176.094 -0.004 0.000 1.049 103 V CA 0.536 62.840 62.300 0.006 0.000 0.969 103 V CB 1.955 33.793 31.823 0.024 0.000 0.995 103 V HN 0.421 nan 8.190 nan 0.000 0.471 104 E N 4.432 124.631 120.200 -0.002 0.000 2.290 104 E HA 0.350 4.700 4.350 -0.001 0.000 0.195 104 E C 0.936 177.531 176.600 -0.008 0.000 0.938 104 E CA 0.629 57.018 56.400 -0.018 0.000 1.018 104 E CB 0.182 29.873 29.700 -0.016 0.000 1.042 104 E HN 0.791 nan 8.360 nan 0.000 0.483 105 G N 0.785 109.597 108.800 0.020 0.000 2.355 105 G HA2 0.374 4.334 3.960 -0.001 0.000 0.276 105 G HA3 0.374 4.334 3.960 -0.001 0.000 0.276 105 G C -1.071 173.914 174.900 0.141 0.000 1.198 105 G CA -0.001 45.132 45.100 0.055 0.000 0.876 105 G HN 0.263 nan 8.290 nan 0.000 0.478 106 Y N 2.696 122.975 120.300 -0.035 0.000 2.545 106 Y HA 0.715 5.265 4.550 -0.001 0.000 0.348 106 Y C -0.465 175.415 175.900 -0.033 0.000 1.002 106 Y CA -3.489 54.595 58.100 -0.028 0.000 1.039 106 Y CB 1.129 39.581 38.460 -0.014 0.000 1.271 106 Y HN 0.691 nan 8.280 nan 0.000 0.467 107 I N 3.244 123.616 120.570 -0.329 0.000 2.385 107 I HA 0.636 4.806 4.170 -0.001 0.000 0.294 107 I C -2.531 173.251 176.117 -0.558 0.000 0.988 107 I CA -2.016 59.070 61.300 -0.357 0.000 1.265 107 I CB 1.565 39.413 38.000 -0.254 0.000 1.388 107 I HN 0.471 nan 8.210 nan 0.000 0.480 108 P HA 0.202 nan 4.420 nan 0.000 0.276 108 P C -0.401 176.984 177.300 0.141 0.000 1.244 108 P CA -0.337 62.705 63.100 -0.096 0.000 0.801 108 P CB 0.669 32.399 31.700 0.050 0.000 1.006 109 E N -0.004 120.201 120.200 0.009 0.000 2.565 109 E HA 0.092 4.441 4.350 -0.001 0.000 0.268 109 E C 0.225 176.683 176.600 -0.236 0.000 1.000 109 E CA 0.444 56.779 56.400 -0.109 0.000 0.964 109 E CB 0.143 29.768 29.700 -0.125 0.000 0.955 109 E HN 0.513 nan 8.360 nan 0.000 0.459 110 A N 4.891 127.238 122.820 -0.790 0.000 2.257 110 A HA 0.518 4.838 4.320 -0.001 0.000 0.289 110 A C -2.149 174.933 177.584 -0.837 0.000 1.095 110 A CA -1.354 49.842 52.037 -1.402 0.000 0.836 110 A CB -0.126 17.545 19.000 -2.215 0.000 1.111 110 A HN 0.419 nan 8.150 nan 0.000 0.497 111 P HA 0.052 nan 4.420 nan 0.000 0.262 111 P C -0.548 176.545 177.300 -0.346 0.000 1.182 111 P CA 0.234 62.990 63.100 -0.573 0.000 0.761 111 P CB 0.222 31.560 31.700 -0.603 0.000 0.795 112 R N 2.114 122.509 120.500 -0.174 0.000 2.402 112 R HA 0.230 4.569 4.340 -0.001 0.000 0.331 112 R C -0.804 175.493 176.300 -0.005 0.000 1.040 112 R CA 0.256 56.304 56.100 -0.086 0.000 0.980 112 R CB -0.146 30.116 30.300 -0.063 0.000 0.967 112 R HN 0.353 nan 8.270 nan 0.000 0.440 113 D N 1.566 121.989 120.400 0.038 0.000 4.259 113 D HA 0.430 5.070 4.640 -0.001 0.000 0.281 113 D C 0.550 176.888 176.300 0.063 0.000 1.637 113 D CA 0.126 54.186 54.000 0.101 0.000 0.993 113 D CB 0.494 41.444 40.800 0.251 0.000 1.417 113 D HN 0.446 nan 8.370 nan 0.000 0.663 114 G N -0.745 108.095 108.800 0.067 0.000 3.584 114 G HA2 0.095 4.054 3.960 -0.001 0.000 0.201 114 G HA3 0.095 4.054 3.960 -0.001 0.000 0.201 114 G C -0.303 174.592 174.900 -0.009 0.000 1.176 114 G CA -0.069 45.044 45.100 0.021 0.000 0.902 114 G HN 0.171 nan 8.290 nan 0.000 0.678 115 Q N 1.572 121.356 119.800 -0.028 0.000 2.288 115 Q HA 0.670 5.009 4.340 -0.001 0.000 0.254 115 Q C 0.134 175.988 176.000 -0.242 0.000 0.932 115 Q CA -0.111 55.582 55.803 -0.183 0.000 0.902 115 Q CB 1.312 29.847 28.738 -0.338 0.000 1.203 115 Q HN 0.225 nan 8.270 nan 0.000 0.415 116 A N 4.711 127.412 122.820 -0.198 0.000 2.347 116 A HA 0.350 4.670 4.320 -0.001 0.000 0.287 116 A C -1.294 176.169 177.584 -0.202 0.000 1.199 116 A CA -0.217 51.741 52.037 -0.132 0.000 0.851 116 A CB -0.129 18.832 19.000 -0.065 0.000 1.118 116 A HN 0.739 nan 8.150 nan 0.000 0.525 117 Y N 1.375 121.602 120.300 -0.122 0.000 2.352 117 Y HA 0.448 4.998 4.550 -0.001 0.000 0.326 117 Y C 0.732 176.697 175.900 0.109 0.000 1.166 117 Y CA -0.289 57.773 58.100 -0.065 0.000 1.182 117 Y CB 1.701 40.026 38.460 -0.225 0.000 1.216 117 Y HN 0.644 nan 8.280 nan 0.000 0.474 118 V N 0.253 120.376 119.914 0.348 0.000 3.103 118 V HA 0.715 4.834 4.120 -0.001 0.000 0.318 118 V C -0.705 175.601 176.094 0.352 0.000 1.114 118 V CA -1.432 61.065 62.300 0.328 0.000 1.020 118 V CB 1.841 33.761 31.823 0.162 0.000 1.085 118 V HN 0.638 nan 8.190 nan 0.000 0.446 119 R N 1.575 122.157 120.500 0.138 0.000 2.265 119 R HA 0.647 4.986 4.340 -0.001 0.000 0.319 119 R C -0.646 175.591 176.300 -0.106 0.000 1.006 119 R CA -0.262 55.736 56.100 -0.170 0.000 0.880 119 R CB 0.845 30.941 30.300 -0.341 0.000 1.077 119 R HN 0.944 nan 8.270 nan 0.000 0.454 120 K N 3.383 123.705 120.400 -0.129 0.000 2.695 120 K HA 0.163 4.483 4.320 -0.001 0.000 0.255 120 K C -1.409 175.145 176.600 -0.076 0.000 1.016 120 K CA -0.361 55.890 56.287 -0.060 0.000 0.928 120 K CB 0.766 33.272 32.500 0.011 0.000 1.235 120 K HN 0.752 nan 8.250 nan 0.000 0.467 121 D N 3.320 123.674 120.400 -0.076 0.000 2.760 121 D HA -0.146 4.493 4.640 -0.001 0.000 0.244 121 D C 0.570 176.817 176.300 -0.088 0.000 1.123 121 D CA 1.704 55.666 54.000 -0.063 0.000 0.719 121 D CB -0.918 39.864 40.800 -0.030 0.000 1.045 121 D HN 1.127 nan 8.370 nan 0.000 0.426 122 G N 0.311 109.034 108.800 -0.129 0.000 2.200 122 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.267 122 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.267 122 G C 0.187 174.962 174.900 -0.209 0.000 0.993 122 G CA 1.343 46.350 45.100 -0.155 0.000 0.701 122 G HN 0.558 nan 8.290 nan 0.000 0.524 123 E N -2.142 117.914 120.200 -0.239 0.000 2.393 123 E HA 0.486 4.836 4.350 -0.001 0.000 0.273 123 E C -0.961 175.469 176.600 -0.284 0.000 0.918 123 E CA -1.146 55.119 56.400 -0.225 0.000 0.773 123 E CB 1.142 30.806 29.700 -0.060 0.000 1.275 123 E HN 0.254 nan 8.360 nan 0.000 0.451 124 W N 2.068 123.318 121.300 -0.083 0.000 2.365 124 W HA 0.311 4.971 4.660 -0.001 0.000 0.371 124 W C -0.340 176.166 176.519 -0.021 0.000 1.006 124 W CA -0.574 56.707 57.345 -0.107 0.000 1.528 124 W CB 0.464 29.719 29.460 -0.342 0.000 1.497 124 W HN 0.125 nan 8.180 nan 0.000 0.367 125 V N 3.865 123.947 119.914 0.279 0.000 3.051 125 V HA 0.108 4.227 4.120 -0.001 0.000 0.306 125 V C 0.383 176.650 176.094 0.289 0.000 1.083 125 V CA -0.503 61.969 62.300 0.287 0.000 1.104 125 V CB 0.383 32.332 31.823 0.210 0.000 1.027 125 V HN 0.180 nan 8.190 nan 0.000 0.483 126 F N 2.602 122.652 119.950 0.167 0.000 2.412 126 F HA 0.268 4.795 4.527 -0.001 0.000 0.348 126 F C 0.901 176.644 175.800 -0.095 0.000 1.102 126 F CA -0.259 57.670 58.000 -0.118 0.000 1.196 126 F CB 0.541 39.463 39.000 -0.130 0.000 1.144 126 F HN 0.277 nan 8.300 nan 0.000 0.541 127 L N 3.739 124.942 121.223 -0.033 0.000 2.855 127 L HA 0.016 4.356 4.340 -0.001 0.000 0.257 127 L C 0.946 177.823 176.870 0.012 0.000 1.206 127 L CA -0.248 54.591 54.840 -0.001 0.000 1.042 127 L CB -1.226 40.807 42.059 -0.043 0.000 1.321 127 L HN 0.847 nan 8.230 nan 0.000 0.417 128 S N 0.000 115.725 115.700 0.041 0.000 2.498 128 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 128 S CA 0.000 58.209 58.200 0.015 0.000 1.107 128 S CB 0.000 63.207 63.200 0.011 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517