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 3cqz_1_K DATA FIRST_RESID 2 DATA SEQUENCE NAPDRFELFL LGEGESKLKI DPDTKAPNAV VITFEKEDHT LGNLIRAELL DATA SEQUENCE NDRKVLFAAY KVEHPFFARF KLRIQTTEGY DPKDALKNAC NSIINKLGAL DATA SEQUENCE KTNFETEWNL QTL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.432 175.510 -0.131 0.000 1.280 2 N CA 0.000 52.997 53.050 -0.089 0.000 0.885 2 N CB 0.000 38.440 38.487 -0.078 0.000 1.341 3 A N 1.555 124.294 122.820 -0.134 0.000 2.425 3 A HA 0.588 4.908 4.320 -0.000 0.000 0.249 3 A C -1.865 175.614 177.584 -0.176 0.000 1.084 3 A CA -0.439 51.495 52.037 -0.171 0.000 0.781 3 A CB -0.344 18.569 19.000 -0.145 0.000 1.019 3 A HN 0.202 nan 8.150 nan 0.000 0.490 4 P HA 0.287 nan 4.420 nan 0.000 0.279 4 P C -0.635 176.496 177.300 -0.282 0.000 1.276 4 P CA -0.710 62.255 63.100 -0.226 0.000 0.801 4 P CB 0.419 31.985 31.700 -0.222 0.000 1.127 5 D N 0.118 120.266 120.400 -0.419 0.000 2.399 5 D HA 0.019 4.659 4.640 -0.000 0.000 0.241 5 D C 1.025 176.955 176.300 -0.616 0.000 1.133 5 D CA 0.135 53.773 54.000 -0.604 0.000 0.890 5 D CB 1.008 41.166 40.800 -1.069 0.000 1.201 5 D HN 0.314 nan 8.370 nan 0.000 0.432 6 R N 1.525 121.791 120.500 -0.390 0.000 2.275 6 R HA -0.069 4.271 4.340 -0.000 0.000 0.199 6 R C 1.765 177.946 176.300 -0.198 0.000 0.989 6 R CA 0.425 56.408 56.100 -0.195 0.000 1.016 6 R CB -0.049 30.233 30.300 -0.029 0.000 0.918 6 R HN 0.463 nan 8.270 nan 0.000 0.473 7 F N -0.235 119.570 119.950 -0.241 0.000 2.722 7 F HA 0.095 4.622 4.527 -0.000 0.000 0.298 7 F C 0.740 176.036 175.800 -0.839 0.000 1.175 7 F CA 0.368 57.911 58.000 -0.761 0.000 1.462 7 F CB -0.342 38.395 39.000 -0.439 0.000 1.111 7 F HN -0.040 nan 8.300 nan 0.000 0.592 8 E N 0.692 120.628 120.200 -0.439 0.000 2.481 8 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 8 E C 1.824 178.353 176.600 -0.118 0.000 1.047 8 E CA 0.268 56.544 56.400 -0.205 0.000 0.867 8 E CB -0.147 29.415 29.700 -0.230 0.000 0.858 8 E HN 0.521 nan 8.360 nan 0.000 0.513 9 L N -0.210 120.938 121.223 -0.125 0.000 2.313 9 L HA -0.040 4.300 4.340 -0.000 0.000 0.214 9 L C 1.705 178.692 176.870 0.194 0.000 1.119 9 L CA 0.916 55.807 54.840 0.085 0.000 0.809 9 L CB -0.107 42.070 42.059 0.197 0.000 0.933 9 L HN 0.240 nan 8.230 nan 0.000 0.449 10 F N -3.334 116.696 119.950 0.134 0.000 2.876 10 F HA 0.414 4.941 4.527 -0.000 0.000 0.344 10 F C 0.310 176.179 175.800 0.115 0.000 1.029 10 F CA -0.776 57.294 58.000 0.117 0.000 1.154 10 F CB -0.010 39.050 39.000 0.099 0.000 1.040 10 F HN -0.313 nan 8.300 nan 0.000 0.576 11 L N 2.836 123.988 121.223 -0.118 0.000 2.287 11 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 11 L C -0.597 176.290 176.870 0.028 0.000 1.022 11 L CA -1.098 53.731 54.840 -0.019 0.000 0.814 11 L CB 1.751 43.736 42.059 -0.125 0.000 1.217 11 L HN 0.072 nan 8.230 nan 0.000 0.420 12 L N 3.319 124.564 121.223 0.036 0.000 2.439 12 L HA 0.629 4.969 4.340 -0.000 0.000 0.269 12 L C 0.827 177.711 176.870 0.023 0.000 1.179 12 L CA 1.229 56.088 54.840 0.032 0.000 0.828 12 L CB 0.910 42.984 42.059 0.025 0.000 1.106 12 L HN 0.794 nan 8.230 nan 0.000 0.467 13 G N 3.359 112.173 108.800 0.025 0.000 2.698 13 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.233 13 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.233 13 G C -0.081 174.837 174.900 0.029 0.000 1.352 13 G CA -0.290 44.820 45.100 0.017 0.000 0.879 13 G HN 0.713 nan 8.290 nan 0.000 0.567 14 E N 0.290 120.502 120.200 0.019 0.000 2.816 14 E HA 0.405 4.755 4.350 -0.000 0.000 0.260 14 E C 1.805 178.406 176.600 0.001 0.000 1.414 14 E CA 0.937 57.339 56.400 0.005 0.000 1.074 14 E CB -0.083 29.618 29.700 0.001 0.000 1.123 14 E HN 2.146 nan 8.360 nan 0.000 0.664 15 G N 0.463 109.260 108.800 -0.005 0.000 2.322 15 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.264 15 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.264 15 G C 0.227 175.119 174.900 -0.014 0.000 0.992 15 G CA 1.132 46.225 45.100 -0.010 0.000 0.624 15 G HN 0.456 nan 8.290 nan 0.000 0.543 16 E N 0.719 120.913 120.200 -0.011 0.000 2.191 16 E HA 0.556 4.906 4.350 -0.000 0.000 0.278 16 E C 0.309 176.896 176.600 -0.021 0.000 0.972 16 E CA 0.110 56.501 56.400 -0.016 0.000 0.804 16 E CB 1.454 31.151 29.700 -0.005 0.000 1.110 16 E HN 0.418 nan 8.360 nan 0.000 0.394 17 S N 2.035 117.714 115.700 -0.035 0.000 2.664 17 S HA 0.291 4.761 4.470 -0.000 0.000 0.304 17 S C 0.795 175.359 174.600 -0.061 0.000 1.099 17 S CA -0.739 57.434 58.200 -0.045 0.000 1.003 17 S CB 1.995 65.162 63.200 -0.055 0.000 1.092 17 S HN 0.516 nan 8.310 nan 0.000 0.525 18 K N 0.519 120.876 120.400 -0.070 0.000 2.057 18 K HA 0.186 4.506 4.320 -0.000 0.000 0.207 18 K C -0.040 176.445 176.600 -0.192 0.000 1.049 18 K CA 1.265 57.496 56.287 -0.093 0.000 0.931 18 K CB -0.359 32.094 32.500 -0.077 0.000 0.714 18 K HN 0.702 nan 8.250 nan 0.000 0.440 19 L N 1.025 122.113 121.223 -0.224 0.000 2.385 19 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 19 L C -1.047 175.694 176.870 -0.214 0.000 0.990 19 L CA -1.100 53.542 54.840 -0.330 0.000 0.821 19 L CB 2.013 43.827 42.059 -0.408 0.000 1.279 19 L HN -0.141 nan 8.230 nan 0.000 0.412 20 K N 2.807 123.087 120.400 -0.199 0.000 2.292 20 K HA 0.704 5.024 4.320 -0.000 0.000 0.257 20 K C -1.306 175.224 176.600 -0.118 0.000 0.940 20 K CA -0.255 55.956 56.287 -0.126 0.000 0.811 20 K CB 1.477 33.922 32.500 -0.091 0.000 1.120 20 K HN 0.361 nan 8.250 nan 0.000 0.428 21 I N 3.377 123.893 120.570 -0.089 0.000 2.406 21 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 21 I C -0.886 175.206 176.117 -0.043 0.000 0.999 21 I CA -0.514 60.746 61.300 -0.065 0.000 1.124 21 I CB 1.863 39.823 38.000 -0.066 0.000 1.289 21 I HN 0.479 nan 8.210 nan 0.000 0.441 22 D N 7.239 127.623 120.400 -0.027 0.000 2.481 22 D HA 0.390 5.030 4.640 -0.000 0.000 0.244 22 D C -2.278 174.013 176.300 -0.015 0.000 1.057 22 D CA -1.643 52.344 54.000 -0.021 0.000 0.848 22 D CB 2.094 42.883 40.800 -0.018 0.000 1.388 22 D HN 0.188 nan 8.370 nan 0.000 0.475 23 P HA 0.088 nan 4.420 nan 0.000 0.244 23 P C 0.232 177.521 177.300 -0.018 0.000 1.632 23 P CA -0.080 63.010 63.100 -0.017 0.000 0.944 23 P CB 0.254 31.943 31.700 -0.018 0.000 1.569 24 D N -0.356 120.034 120.400 -0.017 0.000 3.565 24 D HA -0.220 4.420 4.640 -0.000 0.000 0.257 24 D C 0.084 176.368 176.300 -0.027 0.000 1.938 24 D CA 2.133 56.118 54.000 -0.025 0.000 1.130 24 D CB -0.741 40.037 40.800 -0.037 0.000 0.859 24 D HN 0.232 nan 8.370 nan 0.000 1.039 25 T N -1.261 113.273 114.554 -0.034 0.000 3.853 25 T HA 0.080 4.430 4.350 -0.000 0.000 0.296 25 T C 1.225 175.904 174.700 -0.034 0.000 0.928 25 T CA 0.154 62.236 62.100 -0.029 0.000 1.190 25 T CB -0.052 68.800 68.868 -0.026 0.000 1.066 25 T HN 0.369 nan 8.240 nan 0.000 0.458 26 K N 1.964 122.337 120.400 -0.044 0.000 2.487 26 K HA 0.598 4.918 4.320 -0.000 0.000 0.192 26 K C 0.351 176.919 176.600 -0.053 0.000 1.027 26 K CA 0.281 56.540 56.287 -0.046 0.000 1.054 26 K CB 0.405 32.874 32.500 -0.052 0.000 0.824 26 K HN 0.441 nan 8.250 nan 0.000 0.510 27 A N 2.430 125.217 122.820 -0.056 0.000 2.488 27 A HA 0.405 4.725 4.320 -0.000 0.000 0.298 27 A C -2.791 174.772 177.584 -0.035 0.000 1.044 27 A CA -1.552 50.453 52.037 -0.054 0.000 0.693 27 A CB 1.058 20.003 19.000 -0.091 0.000 1.272 27 A HN -0.126 nan 8.150 nan 0.000 0.402 28 P HA 0.145 nan 4.420 nan 0.000 0.267 28 P C 0.111 177.408 177.300 -0.004 0.000 1.205 28 P CA 0.437 63.532 63.100 -0.009 0.000 0.765 28 P CB 0.676 32.376 31.700 0.000 0.000 0.828 29 N N -0.373 118.325 118.700 -0.003 0.000 2.878 29 N HA -0.168 4.572 4.740 -0.000 0.000 0.247 29 N C -0.439 175.070 175.510 -0.001 0.000 1.021 29 N CA 1.214 54.265 53.050 0.002 0.000 0.873 29 N CB -1.506 36.992 38.487 0.019 0.000 1.128 29 N HN 0.655 nan 8.380 nan 0.000 0.571 30 A N -0.616 122.197 122.820 -0.011 0.000 2.269 30 A HA 0.799 5.119 4.320 -0.000 0.000 0.319 30 A C -0.034 177.547 177.584 -0.006 0.000 1.110 30 A CA -0.160 51.871 52.037 -0.010 0.000 0.847 30 A CB 1.864 20.835 19.000 -0.048 0.000 1.161 30 A HN 0.221 nan 8.150 nan 0.000 0.497 31 V N 0.538 120.460 119.914 0.014 0.000 2.971 31 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 31 V C -1.143 174.980 176.094 0.048 0.000 1.130 31 V CA -0.392 61.919 62.300 0.019 0.000 0.964 31 V CB 2.379 34.209 31.823 0.011 0.000 1.029 31 V HN 0.710 nan 8.190 nan 0.000 0.427 32 V N 5.989 125.926 119.914 0.039 0.000 2.376 32 V HA 0.517 4.636 4.120 -0.000 0.000 0.287 32 V C -0.403 175.727 176.094 0.060 0.000 1.015 32 V CA -0.330 62.011 62.300 0.068 0.000 0.834 32 V CB 1.532 33.384 31.823 0.049 0.000 1.001 32 V HN 0.653 nan 8.190 nan 0.000 0.428 33 I N 3.880 124.516 120.570 0.111 0.000 2.304 33 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 33 I C 0.539 176.708 176.117 0.087 0.000 1.018 33 I CA -0.005 61.329 61.300 0.058 0.000 1.260 33 I CB 1.507 39.548 38.000 0.069 0.000 1.390 33 I HN 0.436 nan 8.210 nan 0.000 0.475 34 T N 6.819 121.354 114.554 -0.031 0.000 2.723 34 T HA 0.346 4.696 4.350 -0.000 0.000 0.297 34 T C -0.263 174.340 174.700 -0.163 0.000 0.925 34 T CA -0.111 61.964 62.100 -0.042 0.000 1.030 34 T CB -0.206 68.633 68.868 -0.050 0.000 0.905 34 T HN 0.088 nan 8.240 nan 0.000 0.502 35 F N 3.174 122.843 119.950 -0.469 0.000 2.420 35 F HA 0.303 4.830 4.527 -0.000 0.000 0.352 35 F C 1.153 176.743 175.800 -0.349 0.000 1.108 35 F CA -0.801 56.882 58.000 -0.528 0.000 1.162 35 F CB 0.730 39.045 39.000 -1.142 0.000 1.118 35 F HN 0.380 nan 8.300 nan 0.000 0.510 36 E N 3.171 123.342 120.200 -0.049 0.000 2.248 36 E HA 0.190 4.540 4.350 -0.000 0.000 0.272 36 E C -0.096 176.545 176.600 0.069 0.000 1.008 36 E CA -0.731 55.674 56.400 0.008 0.000 0.856 36 E CB 1.042 30.738 29.700 -0.008 0.000 1.120 36 E HN 0.343 nan 8.360 nan 0.000 0.397 37 K N 1.642 122.102 120.400 0.101 0.000 3.490 37 K HA -0.197 4.123 4.320 -0.000 0.000 0.273 37 K C -0.312 176.398 176.600 0.184 0.000 0.916 37 K CA 0.994 57.366 56.287 0.143 0.000 0.718 37 K CB -1.230 31.349 32.500 0.131 0.000 1.477 37 K HN 0.473 nan 8.250 nan 0.000 0.452 38 E N 0.263 120.588 120.200 0.208 0.000 2.433 38 E HA 0.416 4.766 4.350 -0.000 0.000 0.278 38 E C 0.139 176.938 176.600 0.331 0.000 0.976 38 E CA -0.605 55.960 56.400 0.276 0.000 0.793 38 E CB 1.961 31.871 29.700 0.351 0.000 1.311 38 E HN 0.274 nan 8.360 nan 0.000 0.460 39 D N -1.671 118.887 120.400 0.264 0.000 3.035 39 D HA 0.152 4.792 4.640 -0.000 0.000 0.248 39 D C 0.839 177.077 176.300 -0.103 0.000 1.260 39 D CA -0.280 53.808 54.000 0.147 0.000 1.058 39 D CB -0.124 40.784 40.800 0.179 0.000 1.262 39 D HN 0.369 nan 8.370 nan 0.000 0.633 40 H N -0.848 118.216 119.070 -0.010 0.000 2.561 40 H HA 0.022 4.578 4.556 -0.000 0.000 0.278 40 H C 1.052 176.232 175.328 -0.246 0.000 1.014 40 H CA 1.422 57.391 56.048 -0.131 0.000 1.211 40 H CB -0.102 29.674 29.762 0.025 0.000 1.365 40 H HN 0.374 nan 8.280 nan 0.000 0.594 41 T N 0.780 115.300 114.554 -0.057 0.000 2.812 41 T HA -0.032 4.318 4.350 -0.000 0.000 0.264 41 T C 2.336 176.935 174.700 -0.169 0.000 1.042 41 T CA 0.480 62.534 62.100 -0.077 0.000 1.140 41 T CB 0.023 68.882 68.868 -0.014 0.000 0.870 41 T HN 0.241 nan 8.240 nan 0.000 0.445 42 L N 0.341 121.443 121.223 -0.202 0.000 2.162 42 L HA 0.156 4.496 4.340 -0.000 0.000 0.205 42 L C 2.856 179.370 176.870 -0.594 0.000 1.086 42 L CA 0.778 55.476 54.840 -0.235 0.000 0.778 42 L CB -0.845 41.209 42.059 -0.008 0.000 0.928 42 L HN 0.354 nan 8.230 nan 0.000 0.446 43 G N 0.418 108.528 108.800 -1.151 0.000 2.604 43 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.216 43 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.216 43 G C 1.256 175.177 174.900 -1.632 0.000 1.265 43 G CA 1.166 45.024 45.100 -2.071 0.000 0.804 43 G HN 0.314 nan 8.290 nan 0.000 0.579 44 N N -0.064 117.764 118.700 -1.453 0.000 2.094 44 N HA -0.114 4.626 4.740 -0.000 0.000 0.191 44 N C 2.059 177.342 175.510 -0.379 0.000 1.023 44 N CA 1.277 53.929 53.050 -0.662 0.000 0.857 44 N CB -0.334 38.006 38.487 -0.245 0.000 1.013 44 N HN 0.257 nan 8.380 nan 0.000 0.426 45 L N 0.705 121.721 121.223 -0.345 0.000 1.921 45 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 45 L C 2.099 178.858 176.870 -0.184 0.000 1.081 45 L CA 1.614 56.330 54.840 -0.206 0.000 0.771 45 L CB -1.031 40.932 42.059 -0.160 0.000 0.888 45 L HN 0.268 nan 8.230 nan 0.000 0.433 46 I N -0.601 119.849 120.570 -0.199 0.000 2.181 46 I HA -0.400 3.770 4.170 -0.000 0.000 0.247 46 I C 2.784 178.842 176.117 -0.097 0.000 1.081 46 I CA 1.755 62.989 61.300 -0.111 0.000 1.340 46 I CB -0.426 37.530 38.000 -0.072 0.000 1.036 46 I HN 0.385 nan 8.210 nan 0.000 0.417 47 R N 0.997 121.394 120.500 -0.172 0.000 2.082 47 R HA -0.225 4.115 4.340 -0.000 0.000 0.234 47 R C 2.422 178.681 176.300 -0.068 0.000 1.136 47 R CA 1.863 57.905 56.100 -0.096 0.000 0.935 47 R CB -0.428 29.817 30.300 -0.091 0.000 0.842 47 R HN 0.373 nan 8.270 nan 0.000 0.430 48 A N 1.162 123.931 122.820 -0.086 0.000 1.958 48 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 48 A C 2.038 179.600 177.584 -0.037 0.000 1.178 48 A CA 1.792 53.795 52.037 -0.056 0.000 0.642 48 A CB -0.497 18.466 19.000 -0.061 0.000 0.816 48 A HN 0.428 nan 8.150 nan 0.000 0.453 49 E N -0.360 119.820 120.200 -0.034 0.000 2.051 49 E HA -0.059 4.291 4.350 -0.000 0.000 0.189 49 E C 2.072 178.678 176.600 0.010 0.000 0.979 49 E CA 0.668 57.062 56.400 -0.010 0.000 0.803 49 E CB -0.397 29.300 29.700 -0.006 0.000 0.761 49 E HN 0.657 nan 8.360 nan 0.000 0.451 50 L N 0.471 121.702 121.223 0.013 0.000 2.151 50 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 50 L C 2.333 179.219 176.870 0.027 0.000 1.084 50 L CA 0.723 55.584 54.840 0.034 0.000 0.764 50 L CB -0.301 41.777 42.059 0.032 0.000 0.891 50 L HN 0.135 nan 8.230 nan 0.000 0.435 51 L N -0.546 120.676 121.223 -0.001 0.000 2.552 51 L HA -0.056 4.284 4.340 -0.000 0.000 0.227 51 L C 1.862 178.734 176.870 0.003 0.000 1.146 51 L CA 1.218 56.052 54.840 -0.011 0.000 0.858 51 L CB -0.673 41.365 42.059 -0.036 0.000 0.969 51 L HN 0.250 nan 8.230 nan 0.000 0.451 52 N N -1.062 117.644 118.700 0.011 0.000 2.422 52 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 52 N C 0.240 175.766 175.510 0.026 0.000 1.080 52 N CA 0.186 53.244 53.050 0.014 0.000 0.893 52 N CB 0.073 38.566 38.487 0.010 0.000 0.973 52 N HN 0.283 nan 8.380 nan 0.000 0.456 53 D N 0.779 121.207 120.400 0.046 0.000 2.425 53 D HA 0.055 4.695 4.640 -0.000 0.000 0.247 53 D C 0.973 177.308 176.300 0.058 0.000 1.147 53 D CA 0.143 54.184 54.000 0.069 0.000 0.879 53 D CB 1.086 41.968 40.800 0.136 0.000 1.179 53 D HN 0.071 nan 8.370 nan 0.000 0.456 54 R N 2.402 122.922 120.500 0.034 0.000 2.140 54 R HA 0.004 4.344 4.340 -0.000 0.000 0.213 54 R C 1.534 177.861 176.300 0.044 0.000 1.059 54 R CA 0.524 56.640 56.100 0.026 0.000 1.000 54 R CB 0.296 30.596 30.300 0.001 0.000 0.910 54 R HN 0.283 nan 8.270 nan 0.000 0.455 55 K N 0.599 121.023 120.400 0.039 0.000 2.589 55 K HA 0.048 4.368 4.320 -0.000 0.000 0.192 55 K C -0.415 176.345 176.600 0.266 0.000 1.029 55 K CA 0.250 56.595 56.287 0.096 0.000 1.031 55 K CB 0.470 32.881 32.500 -0.148 0.000 0.821 55 K HN -0.074 nan 8.250 nan 0.000 0.502 56 V N 2.350 122.383 119.914 0.199 0.000 2.333 56 V HA 0.100 4.220 4.120 -0.000 0.000 0.274 56 V C 0.638 176.807 176.094 0.126 0.000 1.028 56 V CA -0.285 62.117 62.300 0.170 0.000 0.851 56 V CB 1.156 33.061 31.823 0.137 0.000 1.000 56 V HN 0.193 nan 8.190 nan 0.000 0.456 57 L N 4.492 125.802 121.223 0.145 0.000 2.592 57 L HA 0.432 4.772 4.340 -0.000 0.000 0.227 57 L C 0.111 177.119 176.870 0.230 0.000 1.127 57 L CA 0.684 55.612 54.840 0.148 0.000 0.884 57 L CB -0.158 41.983 42.059 0.138 0.000 1.065 57 L HN 0.495 nan 8.230 nan 0.000 0.457 58 F N 0.816 120.794 119.950 0.048 0.000 2.639 58 F HA 0.683 5.210 4.527 -0.000 0.000 0.326 58 F C -1.288 174.542 175.800 0.051 0.000 1.150 58 F CA -0.837 57.189 58.000 0.044 0.000 1.057 58 F CB 1.315 40.337 39.000 0.038 0.000 1.300 58 F HN -0.240 nan 8.300 nan 0.000 0.486 59 A N 4.228 126.732 122.820 -0.527 0.000 2.459 59 A HA 1.001 5.321 4.320 -0.000 0.000 0.296 59 A C -1.675 175.658 177.584 -0.419 0.000 1.039 59 A CA 0.023 51.909 52.037 -0.251 0.000 0.698 59 A CB 1.422 20.368 19.000 -0.090 0.000 1.261 59 A HN 1.845 nan 8.150 nan 0.000 0.405 60 A N 1.189 123.958 122.820 -0.085 0.000 2.594 60 A HA 0.737 5.057 4.320 -0.000 0.000 0.296 60 A C -1.237 176.476 177.584 0.214 0.000 1.056 60 A CA -0.266 51.782 52.037 0.018 0.000 0.693 60 A CB 0.498 19.475 19.000 -0.039 0.000 1.278 60 A HN 2.197 nan 8.150 nan 0.000 0.408 61 Y N 0.401 120.701 120.300 -0.001 0.000 2.605 61 Y HA 0.889 5.439 4.550 -0.000 0.000 0.343 61 Y C -0.632 175.274 175.900 0.009 0.000 1.036 61 Y CA -0.830 57.279 58.100 0.014 0.000 1.065 61 Y CB 1.854 40.198 38.460 -0.193 0.000 1.288 61 Y HN 0.910 nan 8.280 nan 0.000 0.481 62 K N 0.875 121.177 120.400 -0.163 0.000 2.572 62 K HA 0.600 4.920 4.320 -0.000 0.000 0.263 62 K C -2.419 174.164 176.600 -0.029 0.000 0.932 62 K CA -0.986 55.123 56.287 -0.297 0.000 0.838 62 K CB 2.054 34.474 32.500 -0.133 0.000 1.366 62 K HN 0.552 nan 8.250 nan 0.000 0.425 63 V N 3.155 123.021 119.914 -0.079 0.000 2.348 63 V HA 0.101 4.221 4.120 -0.000 0.000 0.270 63 V C 1.011 177.153 176.094 0.079 0.000 1.037 63 V CA -0.241 62.089 62.300 0.050 0.000 0.872 63 V CB 0.748 32.568 31.823 -0.004 0.000 1.002 63 V HN 0.940 nan 8.190 nan 0.000 0.464 64 E N 2.330 122.606 120.200 0.126 0.000 2.150 64 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 64 E C 0.343 177.044 176.600 0.169 0.000 0.985 64 E CA 0.931 57.401 56.400 0.118 0.000 0.814 64 E CB 0.224 29.989 29.700 0.109 0.000 0.752 64 E HN 0.799 nan 8.360 nan 0.000 0.466 65 H N -1.851 117.313 119.070 0.157 0.000 2.947 65 H HA 0.139 4.695 4.556 0.000 0.000 0.354 65 H C -2.258 173.128 175.328 0.097 0.000 1.085 65 H CA -1.926 54.194 56.048 0.120 0.000 1.253 65 H CB 1.996 31.907 29.762 0.248 0.000 1.757 65 H HN -0.199 nan 8.280 nan 0.000 0.523 66 P HA -0.114 nan 4.420 nan 0.000 0.223 66 P C 0.736 178.195 177.300 0.265 0.000 1.144 66 P CA 1.196 64.364 63.100 0.113 0.000 0.783 66 P CB 0.072 31.742 31.700 -0.049 0.000 0.771 67 F N -1.696 118.368 119.950 0.190 0.000 2.098 67 F HA -0.019 4.508 4.527 0.000 0.000 0.294 67 F C 1.114 176.655 175.800 -0.432 0.000 1.107 67 F CA -0.130 57.658 58.000 -0.353 0.000 1.234 67 F CB -0.394 37.998 39.000 -1.013 0.000 1.002 67 F HN -0.221 nan 8.300 nan 0.000 0.472 68 F N 0.282 120.406 119.950 0.290 0.000 2.389 68 F HA 0.424 4.951 4.527 -0.000 0.000 0.337 68 F C 0.450 176.344 175.800 0.157 0.000 1.112 68 F CA -1.180 56.917 58.000 0.162 0.000 1.192 68 F CB 0.349 39.418 39.000 0.116 0.000 1.185 68 F HN -0.243 nan 8.300 nan 0.000 0.552 69 A N 4.480 127.476 122.820 0.293 0.000 2.621 69 A HA 0.663 4.983 4.320 -0.000 0.000 0.329 69 A C -0.082 177.633 177.584 0.217 0.000 1.458 69 A CA -0.555 51.624 52.037 0.238 0.000 1.052 69 A CB -0.372 18.746 19.000 0.196 0.000 1.142 69 A HN 0.896 nan 8.150 nan 0.000 0.523 70 R N 0.787 121.425 120.500 0.230 0.000 2.663 70 R HA 0.749 5.089 4.340 -0.000 0.000 0.267 70 R C -1.323 175.114 176.300 0.228 0.000 1.038 70 R CA -0.747 55.448 56.100 0.158 0.000 0.886 70 R CB 1.020 31.378 30.300 0.097 0.000 1.249 70 R HN 0.674 nan 8.270 nan 0.000 0.463 71 F N -0.773 119.257 119.950 0.134 0.000 2.603 71 F HA 0.666 5.193 4.527 -0.000 0.000 0.317 71 F C -1.152 174.749 175.800 0.168 0.000 1.066 71 F CA -1.267 56.800 58.000 0.112 0.000 0.941 71 F CB 2.011 41.059 39.000 0.081 0.000 1.291 71 F HN 0.325 nan 8.300 nan 0.000 0.472 72 K N 2.390 123.015 120.400 0.375 0.000 2.182 72 K HA 0.683 5.003 4.320 -0.000 0.000 0.262 72 K C -1.747 175.118 176.600 0.441 0.000 0.957 72 K CA -0.941 55.518 56.287 0.286 0.000 0.842 72 K CB 2.422 35.026 32.500 0.174 0.000 1.099 72 K HN 0.769 nan 8.250 nan 0.000 0.438 73 L N 2.343 123.815 121.223 0.414 0.000 2.409 73 L HA 0.447 4.787 4.340 -0.000 0.000 0.272 73 L C -1.148 175.909 176.870 0.311 0.000 0.980 73 L CA -0.438 54.656 54.840 0.422 0.000 0.826 73 L CB 1.706 44.079 42.059 0.523 0.000 1.268 73 L HN 0.592 nan 8.230 nan 0.000 0.407 74 R N 5.659 126.342 120.500 0.306 0.000 2.393 74 R HA 0.735 5.075 4.340 -0.000 0.000 0.315 74 R C -1.662 174.853 176.300 0.358 0.000 0.952 74 R CA -0.480 55.794 56.100 0.290 0.000 0.842 74 R CB 0.968 31.441 30.300 0.288 0.000 1.163 74 R HN 0.778 nan 8.270 nan 0.000 0.450 75 I N 3.717 124.434 120.570 0.246 0.000 2.418 75 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 75 I C -0.393 175.825 176.117 0.169 0.000 1.008 75 I CA -0.721 60.712 61.300 0.221 0.000 1.104 75 I CB 1.949 40.022 38.000 0.122 0.000 1.264 75 I HN 0.533 nan 8.210 nan 0.000 0.438 76 Q N 5.162 125.097 119.800 0.226 0.000 2.309 76 Q HA 0.661 5.001 4.340 -0.000 0.000 0.264 76 Q C -1.029 175.046 176.000 0.125 0.000 1.008 76 Q CA -0.517 55.363 55.803 0.129 0.000 0.853 76 Q CB 2.281 31.080 28.738 0.101 0.000 1.314 76 Q HN 0.804 nan 8.270 nan 0.000 0.448 77 T N -0.957 113.644 114.554 0.078 0.000 2.901 77 T HA 0.460 4.810 4.350 -0.000 0.000 0.293 77 T C -0.037 174.740 174.700 0.128 0.000 1.084 77 T CA -0.754 61.414 62.100 0.112 0.000 1.008 77 T CB 1.253 70.145 68.868 0.040 0.000 1.170 77 T HN 0.666 nan 8.240 nan 0.000 0.509 78 T N -0.273 114.387 114.554 0.177 0.000 2.932 78 T HA 0.197 4.547 4.350 -0.000 0.000 0.312 78 T C 0.318 175.102 174.700 0.140 0.000 1.071 78 T CA -0.692 61.489 62.100 0.135 0.000 1.128 78 T CB 0.268 69.206 68.868 0.117 0.000 0.984 78 T HN 0.811 nan 8.240 nan 0.000 0.549 79 E N 0.880 121.135 120.200 0.091 0.000 2.481 79 E HA 0.157 4.507 4.350 -0.000 0.000 0.263 79 E C 1.507 178.165 176.600 0.097 0.000 0.992 79 E CA 1.312 57.758 56.400 0.077 0.000 0.938 79 E CB -0.194 29.537 29.700 0.051 0.000 0.933 79 E HN 1.150 nan 8.360 nan 0.000 0.453 80 G N 3.493 112.347 108.800 0.091 0.000 2.179 80 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 80 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 80 G C -0.179 174.825 174.900 0.173 0.000 0.977 80 G CA 0.633 45.792 45.100 0.098 0.000 0.641 80 G HN 0.634 nan 8.290 nan 0.000 0.533 81 Y N 1.366 121.678 120.300 0.020 0.000 2.345 81 Y HA 0.520 5.070 4.550 0.000 0.000 0.331 81 Y C -0.424 175.491 175.900 0.026 0.000 0.959 81 Y CA -1.296 56.818 58.100 0.023 0.000 1.204 81 Y CB 1.277 39.752 38.460 0.026 0.000 1.135 81 Y HN 0.090 nan 8.280 nan 0.000 0.477 82 D N 8.824 129.157 120.400 -0.111 0.000 2.348 82 D HA 0.093 4.733 4.640 -0.000 0.000 0.253 82 D C -1.575 174.492 176.300 -0.389 0.000 1.161 82 D CA -2.169 51.723 54.000 -0.179 0.000 0.876 82 D CB 1.839 42.593 40.800 -0.076 0.000 1.160 82 D HN 0.369 nan 8.370 nan 0.000 0.459 83 P HA -0.194 nan 4.420 nan 0.000 0.216 83 P C 0.795 177.996 177.300 -0.165 0.000 1.150 83 P CA 1.366 64.328 63.100 -0.231 0.000 0.843 83 P CB 0.347 31.991 31.700 -0.093 0.000 0.787 84 K N -0.529 119.802 120.400 -0.115 0.000 2.211 84 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 84 K C 1.781 178.343 176.600 -0.063 0.000 1.047 84 K CA 1.302 57.548 56.287 -0.068 0.000 0.935 84 K CB -0.366 32.103 32.500 -0.051 0.000 0.728 84 K HN 0.171 nan 8.250 nan 0.000 0.452 85 D N 0.253 120.587 120.400 -0.110 0.000 2.213 85 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 85 D C 1.881 178.165 176.300 -0.027 0.000 0.961 85 D CA 0.826 54.801 54.000 -0.042 0.000 0.853 85 D CB 0.093 40.903 40.800 0.017 0.000 0.967 85 D HN 0.174 nan 8.370 nan 0.000 0.496 86 A N 1.288 123.982 122.820 -0.210 0.000 1.877 86 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 86 A C 2.153 179.755 177.584 0.028 0.000 1.186 86 A CA 0.941 52.937 52.037 -0.068 0.000 0.620 86 A CB -0.777 18.096 19.000 -0.211 0.000 0.822 86 A HN 0.211 nan 8.150 nan 0.000 0.443 87 L N 0.053 121.282 121.223 0.010 0.000 1.990 87 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 87 L C 2.266 179.174 176.870 0.064 0.000 1.072 87 L CA 2.463 57.340 54.840 0.062 0.000 0.755 87 L CB -0.729 41.374 42.059 0.073 0.000 0.889 87 L HN 0.378 nan 8.230 nan 0.000 0.432 88 K N -0.369 120.057 120.400 0.044 0.000 2.032 88 K HA -0.279 4.041 4.320 -0.000 0.000 0.218 88 K C 1.903 178.540 176.600 0.062 0.000 1.054 88 K CA 2.571 58.887 56.287 0.048 0.000 0.941 88 K CB -0.490 32.035 32.500 0.041 0.000 0.720 88 K HN 0.563 nan 8.250 nan 0.000 0.449 89 N N -0.000 118.748 118.700 0.081 0.000 2.120 89 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 89 N C 1.812 177.367 175.510 0.074 0.000 1.024 89 N CA 0.987 54.090 53.050 0.089 0.000 0.852 89 N CB -0.136 38.433 38.487 0.136 0.000 1.003 89 N HN 0.232 nan 8.380 nan 0.000 0.424 90 A N 0.689 123.555 122.820 0.077 0.000 1.883 90 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 90 A C 2.440 180.053 177.584 0.049 0.000 1.186 90 A CA 1.173 53.246 52.037 0.060 0.000 0.624 90 A CB -1.137 17.899 19.000 0.060 0.000 0.822 90 A HN 0.467 nan 8.150 nan 0.000 0.444 91 C N -0.359 118.977 119.300 0.059 0.000 2.386 91 C HA -0.152 4.308 4.460 -0.000 0.000 0.279 91 C C 2.734 177.749 174.990 0.041 0.000 1.208 91 C CA 1.281 60.331 59.018 0.054 0.000 1.747 91 C CB -1.581 26.198 27.740 0.065 0.000 2.046 91 C HN 0.674 nan 8.230 nan 0.000 0.453 92 N N 0.757 119.482 118.700 0.041 0.000 2.037 92 N HA -0.156 4.584 4.740 -0.000 0.000 0.196 92 N C 1.927 177.454 175.510 0.029 0.000 1.034 92 N CA 1.835 54.906 53.050 0.034 0.000 0.861 92 N CB -0.960 37.548 38.487 0.036 0.000 1.039 92 N HN 0.537 nan 8.380 nan 0.000 0.427 93 S N 0.582 116.301 115.700 0.032 0.000 2.380 93 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 93 S C 2.019 176.630 174.600 0.019 0.000 1.043 93 S CA 0.951 59.167 58.200 0.026 0.000 1.038 93 S CB -0.249 62.969 63.200 0.030 0.000 0.872 93 S HN 0.269 nan 8.310 nan 0.000 0.456 94 I N 1.477 122.058 120.570 0.018 0.000 2.193 94 I HA -0.141 4.029 4.170 -0.000 0.000 0.240 94 I C 2.178 178.302 176.117 0.010 0.000 1.084 94 I CA 0.851 62.157 61.300 0.010 0.000 1.365 94 I CB -0.435 37.569 38.000 0.007 0.000 1.064 94 I HN 0.303 nan 8.210 nan 0.000 0.410 95 I N 1.313 121.893 120.570 0.016 0.000 2.145 95 I HA -0.353 3.817 4.170 -0.000 0.000 0.244 95 I C 2.243 178.367 176.117 0.013 0.000 1.075 95 I CA 1.819 63.127 61.300 0.015 0.000 1.332 95 I CB -1.730 36.282 38.000 0.019 0.000 1.033 95 I HN 0.398 nan 8.210 nan 0.000 0.410 96 N N 1.750 120.459 118.700 0.015 0.000 2.013 96 N HA -0.189 4.551 4.740 -0.000 0.000 0.195 96 N C 1.768 177.286 175.510 0.013 0.000 1.051 96 N CA 1.474 54.533 53.050 0.014 0.000 0.851 96 N CB -0.476 38.021 38.487 0.016 0.000 1.044 96 N HN 0.460 nan 8.380 nan 0.000 0.422 97 K N 0.857 121.264 120.400 0.010 0.000 2.152 97 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 97 K C 2.183 178.787 176.600 0.007 0.000 1.048 97 K CA 0.788 57.081 56.287 0.009 0.000 0.933 97 K CB -0.221 32.282 32.500 0.005 0.000 0.721 97 K HN 0.162 nan 8.250 nan 0.000 0.447 98 L N -0.012 121.212 121.223 0.002 0.000 2.072 98 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 98 L C 2.603 179.476 176.870 0.006 0.000 1.079 98 L CA 1.224 56.062 54.840 -0.003 0.000 0.752 98 L CB -1.002 41.051 42.059 -0.011 0.000 0.906 98 L HN 0.307 nan 8.230 nan 0.000 0.436 99 G N 0.229 109.035 108.800 0.010 0.000 2.545 99 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 99 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 99 G C 1.792 176.707 174.900 0.026 0.000 1.218 99 G CA 1.194 46.304 45.100 0.017 0.000 0.787 99 G HN 0.451 nan 8.290 nan 0.000 0.571 100 A N 0.472 123.307 122.820 0.024 0.000 1.929 100 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 100 A C 2.446 180.055 177.584 0.043 0.000 1.211 100 A CA 2.382 54.437 52.037 0.030 0.000 0.657 100 A CB -0.645 18.370 19.000 0.024 0.000 0.827 100 A HN 0.782 nan 8.150 nan 0.000 0.462 101 L N -0.137 121.109 121.223 0.039 0.000 2.056 101 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 101 L C 2.318 179.240 176.870 0.086 0.000 1.078 101 L CA 2.864 57.736 54.840 0.053 0.000 0.749 101 L CB -0.627 41.446 42.059 0.023 0.000 0.901 101 L HN 0.498 nan 8.230 nan 0.000 0.433 102 K N -1.191 119.245 120.400 0.060 0.000 2.032 102 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 102 K C 2.173 178.856 176.600 0.138 0.000 1.048 102 K CA 2.179 58.516 56.287 0.083 0.000 0.927 102 K CB -0.695 31.828 32.500 0.039 0.000 0.712 102 K HN 0.394 nan 8.250 nan 0.000 0.441 103 T N 0.231 114.840 114.554 0.092 0.000 2.708 103 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 103 T C 1.641 176.397 174.700 0.093 0.000 1.037 103 T CA 1.744 63.892 62.100 0.081 0.000 1.146 103 T CB -0.346 68.553 68.868 0.052 0.000 0.865 103 T HN 0.326 nan 8.240 nan 0.000 0.435 104 N N 0.408 119.168 118.700 0.100 0.000 2.120 104 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 104 N C 1.418 177.002 175.510 0.124 0.000 1.024 104 N CA 1.001 54.108 53.050 0.095 0.000 0.852 104 N CB -0.606 37.936 38.487 0.091 0.000 1.003 104 N HN 0.471 nan 8.380 nan 0.000 0.424 105 F N 1.783 121.757 119.950 0.040 0.000 2.146 105 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 105 F C 2.129 177.989 175.800 0.099 0.000 1.096 105 F CA 1.327 59.363 58.000 0.059 0.000 1.275 105 F CB -0.184 38.828 39.000 0.019 0.000 1.008 105 F HN 0.050 nan 8.300 nan 0.000 0.480 106 E N -0.490 119.775 120.200 0.108 0.000 2.077 106 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 106 E C 2.108 178.715 176.600 0.013 0.000 0.989 106 E CA 1.877 58.304 56.400 0.044 0.000 0.800 106 E CB -0.292 29.470 29.700 0.103 0.000 0.746 106 E HN 0.388 nan 8.360 nan 0.000 0.452 107 T N 1.171 115.733 114.554 0.013 0.000 2.607 107 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 107 T C 1.638 176.317 174.700 -0.036 0.000 1.049 107 T CA 1.231 63.331 62.100 0.000 0.000 1.162 107 T CB -0.201 68.673 68.868 0.010 0.000 0.863 107 T HN 0.145 nan 8.240 nan 0.000 0.424 108 E N -0.043 120.114 120.200 -0.072 0.000 2.153 108 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 108 E C 1.920 178.438 176.600 -0.135 0.000 0.988 108 E CA 0.515 56.857 56.400 -0.097 0.000 0.811 108 E CB -0.252 29.400 29.700 -0.079 0.000 0.746 108 E HN 0.667 nan 8.360 nan 0.000 0.466 109 W N 2.378 123.419 121.300 -0.432 0.000 2.335 109 W HA -0.204 4.456 4.660 0.000 0.000 0.311 109 W C 1.144 177.547 176.519 -0.193 0.000 1.213 109 W CA 1.365 58.476 57.345 -0.390 0.000 1.274 109 W CB -0.087 29.077 29.460 -0.494 0.000 1.148 109 W HN 0.077 nan 8.180 nan 0.000 0.498 110 N N 0.978 119.610 118.700 -0.114 0.000 2.520 110 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 110 N C 1.681 177.077 175.510 -0.190 0.000 1.068 110 N CA 1.182 54.143 53.050 -0.149 0.000 0.911 110 N CB -0.917 37.553 38.487 -0.028 0.000 0.961 110 N HN 0.329 nan 8.380 nan 0.000 0.446 111 L N 0.060 121.171 121.223 -0.187 0.000 2.376 111 L HA -0.005 4.335 4.340 -0.000 0.000 0.219 111 L C 0.428 177.170 176.870 -0.212 0.000 1.133 111 L CA 0.646 55.390 54.840 -0.160 0.000 0.816 111 L CB -0.273 41.716 42.059 -0.117 0.000 0.933 111 L HN 0.082 nan 8.230 nan 0.000 0.449 112 Q N 0.755 120.348 119.800 -0.346 0.000 2.259 112 Q HA 0.262 4.602 4.340 -0.000 0.000 0.246 112 Q C -0.190 175.616 176.000 -0.324 0.000 0.920 112 Q CA 0.115 55.694 55.803 -0.374 0.000 0.895 112 Q CB 1.306 29.704 28.738 -0.567 0.000 1.220 112 Q HN -0.021 nan 8.270 nan 0.000 0.439 113 T N 2.745 117.161 114.554 -0.229 0.000 2.749 113 T HA 0.414 4.764 4.350 -0.000 0.000 0.287 113 T C 0.651 175.253 174.700 -0.164 0.000 0.970 113 T CA -0.572 61.427 62.100 -0.169 0.000 0.980 113 T CB 0.670 69.471 68.868 -0.112 0.000 0.924 113 T HN 0.253 nan 8.240 nan 0.000 0.456 114 L N 0.000 121.132 121.223 -0.151 0.000 2.949 114 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 114 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 114 L CB 0.000 42.006 42.059 -0.088 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502