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 3ccr_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.051 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 2 W N 3.236 124.536 121.300 -0.001 0.000 2.202 2 W HA 0.585 5.245 4.660 -0.000 0.000 0.332 2 W C -0.851 175.666 176.519 -0.002 0.000 1.263 2 W CA -0.229 57.117 57.345 0.001 0.000 1.223 2 W CB -0.038 29.424 29.460 0.003 0.000 1.128 2 W HN 0.515 nan 8.180 nan 0.000 0.573 3 D N 1.521 122.077 120.400 0.259 0.000 2.181 3 D HA 0.217 4.857 4.640 0.000 0.000 0.248 3 D C 1.091 177.560 176.300 0.282 0.000 1.020 3 D CA -0.617 53.456 54.000 0.121 0.000 0.891 3 D CB 2.953 43.800 40.800 0.079 0.000 1.187 3 D HN 0.097 nan 8.370 nan 0.000 0.443 4 V N 1.229 121.232 119.914 0.147 0.000 2.231 4 V HA -0.083 4.037 4.120 0.000 0.000 0.240 4 V C 1.278 177.448 176.094 0.128 0.000 1.039 4 V CA 0.850 63.271 62.300 0.203 0.000 0.998 4 V CB -0.180 31.687 31.823 0.074 0.000 0.639 4 V HN 0.500 nan 8.190 nan 0.000 0.451 5 I N 1.062 121.659 120.570 0.045 0.000 2.421 5 I HA 0.051 4.221 4.170 0.000 0.000 0.291 5 I C 1.217 177.408 176.117 0.123 0.000 1.089 5 I CA 0.315 61.639 61.300 0.041 0.000 1.354 5 I CB 0.606 38.585 38.000 -0.035 0.000 1.413 5 I HN 0.230 nan 8.210 nan 0.000 0.513 6 K N 4.797 125.291 120.400 0.158 0.000 2.044 6 K HA 0.059 4.379 4.320 0.000 0.000 0.204 6 K C -0.119 176.684 176.600 0.340 0.000 1.045 6 K CA 0.844 57.268 56.287 0.227 0.000 0.951 6 K CB 0.170 32.822 32.500 0.253 0.000 0.738 6 K HN 0.820 nan 8.250 nan 0.000 0.443 7 H N -3.299 115.897 119.070 0.211 0.000 2.951 7 H HA 0.271 4.827 4.556 0.000 0.000 0.292 7 H C -3.243 172.253 175.328 0.279 0.000 1.412 7 H CA -1.982 54.200 56.048 0.224 0.000 1.206 7 H CB 0.859 30.704 29.762 0.138 0.000 1.862 7 H HN -0.259 nan 8.280 nan 0.000 0.502 8 P HA 0.099 nan 4.420 nan 0.000 0.282 8 P C -0.808 176.455 177.300 -0.061 0.000 1.262 8 P CA -0.098 62.958 63.100 -0.073 0.000 0.773 8 P CB 0.367 32.005 31.700 -0.103 0.000 0.879 9 H N 3.836 122.759 119.070 -0.246 0.000 2.934 9 H HA 0.239 4.795 4.556 0.000 0.000 0.273 9 H C -0.848 174.404 175.328 -0.127 0.000 1.121 9 H CA -0.193 55.769 56.048 -0.143 0.000 1.451 9 H CB 0.478 30.156 29.762 -0.139 0.000 1.469 9 H HN 0.136 nan 8.280 nan 0.000 0.476 10 V N 6.779 126.501 119.914 -0.320 0.000 2.334 10 V HA 0.418 4.538 4.120 0.000 0.000 0.281 10 V C -0.565 175.353 176.094 -0.294 0.000 1.016 10 V CA 0.084 62.229 62.300 -0.258 0.000 0.832 10 V CB 1.164 32.895 31.823 -0.154 0.000 0.999 10 V HN 0.975 nan 8.190 nan 0.000 0.439 11 T N 1.382 115.786 114.554 -0.249 0.000 2.816 11 T HA 0.498 4.848 4.350 0.000 0.000 0.299 11 T C 0.636 175.272 174.700 -0.107 0.000 1.230 11 T CA -0.139 61.855 62.100 -0.176 0.000 1.007 11 T CB 1.632 70.393 68.868 -0.178 0.000 1.289 11 T HN 0.449 nan 8.240 nan 0.000 0.508 12 E N 0.928 121.084 120.200 -0.074 0.000 2.086 12 E HA -0.219 4.131 4.350 0.000 0.000 0.205 12 E C 1.884 178.450 176.600 -0.056 0.000 1.027 12 E CA 1.896 58.261 56.400 -0.059 0.000 0.830 12 E CB -0.207 29.472 29.700 -0.034 0.000 0.751 12 E HN 0.717 nan 8.360 nan 0.000 0.456 13 K N 0.259 120.642 120.400 -0.028 0.000 2.097 13 K HA -0.105 4.215 4.320 0.000 0.000 0.206 13 K C 2.154 178.736 176.600 -0.030 0.000 1.049 13 K CA 1.186 57.466 56.287 -0.012 0.000 0.933 13 K CB -0.181 32.331 32.500 0.021 0.000 0.717 13 K HN 0.191 nan 8.250 nan 0.000 0.442 14 A N 0.840 123.640 122.820 -0.034 0.000 1.972 14 A HA -0.163 4.157 4.320 0.000 0.000 0.219 14 A C 2.021 179.539 177.584 -0.111 0.000 1.169 14 A CA 1.359 53.363 52.037 -0.054 0.000 0.635 14 A CB -0.350 18.613 19.000 -0.063 0.000 0.810 14 A HN 0.247 nan 8.150 nan 0.000 0.446 15 M N 0.267 119.790 119.600 -0.130 0.000 2.077 15 M HA -0.103 4.377 4.480 0.000 0.000 0.261 15 M C 1.759 177.913 176.300 -0.243 0.000 1.070 15 M CA 1.274 56.468 55.300 -0.176 0.000 1.125 15 M CB -1.872 30.628 32.600 -0.167 0.000 1.339 15 M HN 0.378 nan 8.290 nan 0.000 0.409 16 N N 1.147 119.709 118.700 -0.230 0.000 2.069 16 N HA -0.168 4.572 4.740 0.000 0.000 0.191 16 N C 1.307 176.702 175.510 -0.192 0.000 1.031 16 N CA 1.494 54.362 53.050 -0.305 0.000 0.852 16 N CB -0.581 37.850 38.487 -0.093 0.000 1.018 16 N HN 0.314 nan 8.380 nan 0.000 0.423 17 D N 0.438 120.787 120.400 -0.085 0.000 2.218 17 D HA -0.125 4.515 4.640 0.000 0.000 0.204 17 D C 1.910 178.173 176.300 -0.062 0.000 0.976 17 D CA 0.459 54.438 54.000 -0.035 0.000 0.853 17 D CB -0.131 40.657 40.800 -0.020 0.000 0.939 17 D HN 0.343 nan 8.370 nan 0.000 0.481 18 M N 0.259 119.787 119.600 -0.121 0.000 2.115 18 M HA -0.138 4.342 4.480 0.000 0.000 0.261 18 M C 1.159 177.380 176.300 -0.131 0.000 1.079 18 M CA 1.465 56.691 55.300 -0.123 0.000 1.143 18 M CB 0.148 32.657 32.600 -0.151 0.000 1.332 18 M HN -0.250 nan 8.290 nan 0.000 0.421 19 D N 0.426 120.678 120.400 -0.247 0.000 2.077 19 D HA -0.144 4.496 4.640 0.000 0.000 0.193 19 D C 1.773 178.026 176.300 -0.079 0.000 0.989 19 D CA 1.852 55.681 54.000 -0.286 0.000 0.831 19 D CB -0.612 39.786 40.800 -0.669 0.000 0.979 19 D HN 0.505 nan 8.370 nan 0.000 0.449 20 F N -0.126 119.816 119.950 -0.014 0.000 2.615 20 F HA 0.125 4.652 4.527 0.000 0.000 0.297 20 F C 1.860 177.655 175.800 -0.008 0.000 1.124 20 F CA 0.208 58.202 58.000 -0.010 0.000 1.451 20 F CB 0.260 39.255 39.000 -0.008 0.000 1.103 20 F HN -0.123 nan 8.300 nan 0.000 0.569 21 Q N -0.481 119.398 119.800 0.133 0.000 2.103 21 Q HA 0.074 4.414 4.340 0.000 0.000 0.219 21 Q C -0.359 175.665 176.000 0.040 0.000 0.784 21 Q CA -0.213 55.639 55.803 0.082 0.000 1.014 21 Q CB 0.588 29.372 28.738 0.075 0.000 1.183 21 Q HN 0.140 nan 8.270 nan 0.000 0.469 22 N N 2.030 120.743 118.700 0.021 0.000 2.725 22 N HA -0.174 4.566 4.740 0.000 0.000 0.251 22 N C -1.558 173.952 175.510 -0.001 0.000 1.031 22 N CA 0.939 53.991 53.050 0.004 0.000 0.720 22 N CB -0.505 37.992 38.487 0.017 0.000 0.930 22 N HN 0.173 nan 8.380 nan 0.000 0.543 23 K N 0.482 120.871 120.400 -0.018 0.000 2.345 23 K HA 0.504 4.824 4.320 0.000 0.000 0.255 23 K C -0.428 176.136 176.600 -0.060 0.000 0.934 23 K CA -0.655 55.623 56.287 -0.015 0.000 0.801 23 K CB 1.477 33.975 32.500 -0.003 0.000 1.137 23 K HN 0.081 nan 8.250 nan 0.000 0.424 24 L N 3.133 124.324 121.223 -0.054 0.000 2.307 24 L HA 0.378 4.718 4.340 0.000 0.000 0.284 24 L C -0.251 176.495 176.870 -0.206 0.000 1.023 24 L CA -0.768 53.952 54.840 -0.200 0.000 0.810 24 L CB 1.621 43.547 42.059 -0.221 0.000 1.231 24 L HN 0.465 nan 8.230 nan 0.000 0.423 25 Q N 2.743 122.338 119.800 -0.342 0.000 2.282 25 Q HA 0.623 4.963 4.340 0.000 0.000 0.260 25 Q C -1.500 174.265 176.000 -0.392 0.000 0.964 25 Q CA -0.446 55.245 55.803 -0.186 0.000 0.880 25 Q CB 2.391 31.101 28.738 -0.046 0.000 1.286 25 Q HN 0.347 nan 8.270 nan 0.000 0.445 26 F N 0.031 119.967 119.950 -0.024 0.000 2.588 26 F HA 0.605 5.132 4.527 0.000 0.000 0.314 26 F C -0.281 175.446 175.800 -0.122 0.000 1.069 26 F CA -1.155 56.812 58.000 -0.054 0.000 0.931 26 F CB 1.583 40.572 39.000 -0.019 0.000 1.260 26 F HN 0.505 nan 8.300 nan 0.000 0.465 27 A N 2.194 124.991 122.820 -0.038 0.000 2.294 27 A HA 0.679 4.999 4.320 0.000 0.000 0.316 27 A C -0.625 176.949 177.584 -0.016 0.000 1.359 27 A CA -0.491 51.455 52.037 -0.150 0.000 0.956 27 A CB -0.169 18.534 19.000 -0.494 0.000 1.155 27 A HN 0.772 nan 8.150 nan 0.000 0.544 28 V N 0.246 120.173 119.914 0.021 0.000 3.019 28 V HA 0.523 4.643 4.120 0.000 0.000 0.317 28 V C 0.062 176.173 176.094 0.028 0.000 1.094 28 V CA -1.166 61.163 62.300 0.048 0.000 1.000 28 V CB 1.593 33.446 31.823 0.050 0.000 1.060 28 V HN 0.742 nan 8.190 nan 0.000 0.443 29 D N 2.162 122.593 120.400 0.051 0.000 2.425 29 D HA -0.022 4.619 4.640 0.000 0.000 0.247 29 D C 0.833 177.042 176.300 -0.151 0.000 1.147 29 D CA 0.395 54.360 54.000 -0.059 0.000 0.879 29 D CB 1.319 42.076 40.800 -0.072 0.000 1.179 29 D HN 0.850 nan 8.370 nan 0.000 0.456 30 D N 3.646 123.932 120.400 -0.188 0.000 2.354 30 D HA -0.206 4.434 4.640 0.000 0.000 0.216 30 D C 0.927 177.098 176.300 -0.215 0.000 0.970 30 D CA 0.709 54.607 54.000 -0.169 0.000 0.905 30 D CB -0.060 40.657 40.800 -0.138 0.000 0.903 30 D HN 0.476 nan 8.370 nan 0.000 0.508 31 R N 0.227 120.489 120.500 -0.397 0.000 2.362 31 R HA 0.372 4.712 4.340 0.000 0.000 0.227 31 R C 0.673 176.907 176.300 -0.109 0.000 0.905 31 R CA -0.045 55.846 56.100 -0.347 0.000 1.067 31 R CB 0.620 30.549 30.300 -0.619 0.000 1.078 31 R HN 0.044 nan 8.270 nan 0.000 0.516 32 A N 1.801 124.603 122.820 -0.030 0.000 2.366 32 A HA 0.366 4.686 4.320 0.000 0.000 0.272 32 A C 0.538 178.178 177.584 0.094 0.000 1.135 32 A CA -0.488 51.664 52.037 0.192 0.000 0.804 32 A CB 0.534 19.679 19.000 0.242 0.000 1.064 32 A HN 0.299 nan 8.150 nan 0.000 0.499 33 S N 2.297 118.058 115.700 0.102 0.000 2.661 33 S HA 0.293 4.763 4.470 0.000 0.000 0.265 33 S C 0.837 175.463 174.600 0.044 0.000 1.225 33 S CA -0.245 57.990 58.200 0.057 0.000 0.986 33 S CB 0.676 63.907 63.200 0.053 0.000 1.008 33 S HN 0.641 nan 8.310 nan 0.000 0.565 34 K N 0.245 120.663 120.400 0.030 0.000 2.148 34 K HA 0.001 4.321 4.320 0.000 0.000 0.204 34 K C 2.220 178.833 176.600 0.021 0.000 1.050 34 K CA 1.164 57.465 56.287 0.024 0.000 0.942 34 K CB -0.856 31.655 32.500 0.020 0.000 0.724 34 K HN 0.770 nan 8.250 nan 0.000 0.446 35 G N 1.631 110.444 108.800 0.022 0.000 2.414 35 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 35 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 35 G C 1.131 176.038 174.900 0.011 0.000 1.188 35 G CA 0.556 45.665 45.100 0.015 0.000 0.783 35 G HN 0.290 nan 8.290 nan 0.000 0.537 36 E N -0.036 120.178 120.200 0.023 0.000 2.267 36 E HA -0.085 4.265 4.350 0.000 0.000 0.197 36 E C 2.584 179.188 176.600 0.007 0.000 0.998 36 E CA 0.740 57.151 56.400 0.019 0.000 0.830 36 E CB -0.020 29.718 29.700 0.063 0.000 0.751 36 E HN 0.354 nan 8.360 nan 0.000 0.491 37 V N 0.907 120.827 119.914 0.010 0.000 2.446 37 V HA -0.143 3.977 4.120 0.000 0.000 0.244 37 V C 2.284 178.350 176.094 -0.046 0.000 1.039 37 V CA 1.456 63.743 62.300 -0.021 0.000 1.045 37 V CB -0.466 31.354 31.823 -0.006 0.000 0.681 37 V HN 0.288 nan 8.190 nan 0.000 0.459 38 A N 0.485 123.295 122.820 -0.017 0.000 1.883 38 A HA -0.277 4.043 4.320 0.000 0.000 0.217 38 A C 1.946 179.520 177.584 -0.018 0.000 1.186 38 A CA 2.289 54.320 52.037 -0.010 0.000 0.624 38 A CB -0.716 18.286 19.000 0.004 0.000 0.822 38 A HN 0.544 nan 8.150 nan 0.000 0.444 39 D N 0.162 120.549 120.400 -0.022 0.000 2.088 39 D HA -0.101 4.539 4.640 0.000 0.000 0.191 39 D C 2.279 178.552 176.300 -0.045 0.000 0.992 39 D CA 1.827 55.809 54.000 -0.029 0.000 0.831 39 D CB -0.847 39.933 40.800 -0.033 0.000 0.973 39 D HN 0.417 nan 8.370 nan 0.000 0.447 40 A N 0.686 123.468 122.820 -0.065 0.000 1.958 40 A HA -0.220 4.100 4.320 0.000 0.000 0.221 40 A C 2.531 180.055 177.584 -0.101 0.000 1.178 40 A CA 1.991 53.973 52.037 -0.093 0.000 0.642 40 A CB -0.864 18.076 19.000 -0.101 0.000 0.816 40 A HN 0.191 nan 8.150 nan 0.000 0.453 41 V N -0.371 119.491 119.914 -0.086 0.000 2.379 41 V HA -0.209 3.911 4.120 0.000 0.000 0.245 41 V C 2.260 178.418 176.094 0.105 0.000 1.044 41 V CA 1.994 64.297 62.300 0.004 0.000 1.036 41 V CB -0.861 30.924 31.823 -0.064 0.000 0.664 41 V HN 0.633 nan 8.190 nan 0.000 0.453 42 E N 0.064 120.288 120.200 0.040 0.000 2.204 42 E HA -0.223 4.127 4.350 0.000 0.000 0.195 42 E C 2.133 178.745 176.600 0.020 0.000 0.990 42 E CA 1.362 57.789 56.400 0.045 0.000 0.821 42 E CB -0.017 29.695 29.700 0.020 0.000 0.750 42 E HN 0.720 nan 8.360 nan 0.000 0.477 43 E N 0.211 120.395 120.200 -0.026 0.000 2.075 43 E HA -0.045 4.305 4.350 0.000 0.000 0.190 43 E C 2.015 178.538 176.600 -0.128 0.000 0.969 43 E CA 0.268 56.630 56.400 -0.063 0.000 0.815 43 E CB 0.151 29.806 29.700 -0.074 0.000 0.776 43 E HN 0.033 nan 8.360 nan 0.000 0.457 44 Q N -0.497 119.164 119.800 -0.232 0.000 2.436 44 Q HA -0.066 4.274 4.340 0.000 0.000 0.209 44 Q C 0.518 176.060 176.000 -0.764 0.000 0.965 44 Q CA 1.178 56.671 55.803 -0.517 0.000 0.910 44 Q CB 0.366 28.680 28.738 -0.706 0.000 0.980 44 Q HN 0.487 nan 8.270 nan 0.000 0.491 45 Y N -1.824 118.482 120.300 0.010 0.000 2.515 45 Y HA 0.111 4.661 4.550 0.000 0.000 0.267 45 Y C -0.133 175.782 175.900 0.024 0.000 1.058 45 Y CA -0.625 57.495 58.100 0.033 0.000 1.231 45 Y CB 1.013 39.513 38.460 0.067 0.000 1.350 45 Y HN -0.048 nan 8.280 nan 0.000 0.554 46 D N 1.708 122.178 120.400 0.115 0.000 2.956 46 D HA -0.114 4.526 4.640 0.000 0.000 0.240 46 D C -0.817 175.536 176.300 0.088 0.000 1.141 46 D CA 0.965 55.010 54.000 0.074 0.000 0.820 46 D CB -0.826 40.004 40.800 0.049 0.000 0.988 46 D HN 0.227 nan 8.370 nan 0.000 0.417 47 V N -1.664 118.306 119.914 0.093 0.000 3.156 47 V HA 0.873 4.993 4.120 0.000 0.000 0.310 47 V C 0.293 176.421 176.094 0.056 0.000 1.234 47 V CA -0.586 61.760 62.300 0.077 0.000 1.065 47 V CB 2.325 34.205 31.823 0.095 0.000 1.088 47 V HN 0.131 nan 8.190 nan 0.000 0.451 48 T N 1.164 115.745 114.554 0.046 0.000 2.893 48 T HA 0.548 4.898 4.350 0.000 0.000 0.324 48 T C -0.329 174.392 174.700 0.036 0.000 1.082 48 T CA -0.259 61.862 62.100 0.035 0.000 0.983 48 T CB 0.862 69.746 68.868 0.027 0.000 1.005 48 T HN 0.675 nan 8.240 nan 0.000 0.475 49 V N 4.117 124.053 119.914 0.036 0.000 2.572 49 V HA 0.118 4.238 4.120 0.000 0.000 0.291 49 V C 1.159 177.270 176.094 0.029 0.000 1.039 49 V CA 0.045 62.367 62.300 0.037 0.000 1.055 49 V CB 0.911 32.755 31.823 0.035 0.000 0.969 49 V HN 0.810 nan 8.190 nan 0.000 0.482 50 E N 2.689 122.906 120.200 0.030 0.000 2.132 50 E HA 0.116 4.466 4.350 0.000 0.000 0.193 50 E C 0.551 177.166 176.600 0.023 0.000 0.951 50 E CA 0.451 56.865 56.400 0.024 0.000 0.843 50 E CB 0.607 30.322 29.700 0.024 0.000 0.807 50 E HN 0.757 nan 8.360 nan 0.000 0.467 51 Q N 0.002 119.818 119.800 0.028 0.000 2.418 51 Q HA 0.449 4.789 4.340 0.000 0.000 0.282 51 Q C -1.868 174.151 176.000 0.033 0.000 1.044 51 Q CA -0.473 55.346 55.803 0.026 0.000 0.813 51 Q CB 2.708 31.460 28.738 0.023 0.000 1.428 51 Q HN -0.128 nan 8.270 nan 0.000 0.402 52 V N 3.237 123.169 119.914 0.030 0.000 2.577 52 V HA 0.500 4.620 4.120 0.000 0.000 0.303 52 V C -0.791 175.320 176.094 0.028 0.000 1.042 52 V CA -0.792 61.529 62.300 0.036 0.000 0.872 52 V CB 1.941 33.784 31.823 0.033 0.000 0.998 52 V HN 0.738 nan 8.190 nan 0.000 0.423 53 N N 2.427 121.145 118.700 0.029 0.000 2.314 53 N HA 0.723 5.463 4.740 0.000 0.000 0.304 53 N C -0.603 174.916 175.510 0.015 0.000 1.073 53 N CA -0.357 52.705 53.050 0.019 0.000 0.822 53 N CB 2.839 41.336 38.487 0.016 0.000 1.280 53 N HN 0.802 nan 8.380 nan 0.000 0.489 54 T N -1.534 113.024 114.554 0.007 0.000 2.906 54 T HA 0.515 4.865 4.350 0.000 0.000 0.295 54 T C -0.706 173.986 174.700 -0.013 0.000 1.075 54 T CA -0.827 61.272 62.100 -0.002 0.000 1.005 54 T CB 2.729 71.598 68.868 0.001 0.000 1.136 54 T HN 0.541 nan 8.240 nan 0.000 0.498 55 Q N 0.742 120.526 119.800 -0.026 0.000 2.418 55 Q HA 0.391 4.731 4.340 0.000 0.000 0.282 55 Q C -1.739 174.236 176.000 -0.041 0.000 1.044 55 Q CA -0.851 54.933 55.803 -0.032 0.000 0.813 55 Q CB 1.987 30.701 28.738 -0.040 0.000 1.428 55 Q HN 0.678 nan 8.270 nan 0.000 0.402 56 N N 2.083 120.761 118.700 -0.036 0.000 2.609 56 N HA 0.228 4.968 4.740 0.000 0.000 0.234 56 N C -1.094 174.394 175.510 -0.037 0.000 1.001 56 N CA 0.020 53.047 53.050 -0.038 0.000 0.926 56 N CB 1.552 40.019 38.487 -0.033 0.000 1.130 56 N HN 0.597 nan 8.380 nan 0.000 0.510 57 T N 1.965 116.491 114.554 -0.046 0.000 2.855 57 T HA 0.007 4.357 4.350 0.000 0.000 0.322 57 T C 1.716 176.403 174.700 -0.021 0.000 1.088 57 T CA 0.042 62.118 62.100 -0.039 0.000 1.104 57 T CB 0.653 69.490 68.868 -0.051 0.000 0.996 57 T HN 0.239 nan 8.240 nan 0.000 0.549 58 M N 2.057 121.650 119.600 -0.011 0.000 2.752 58 M HA 0.100 4.580 4.480 0.000 0.000 0.216 58 M C -0.000 176.301 176.300 0.003 0.000 1.261 58 M CA 0.431 55.728 55.300 -0.004 0.000 1.020 58 M CB -1.116 31.483 32.600 -0.000 0.000 1.686 58 M HN 0.492 nan 8.290 nan 0.000 0.447 59 D N -1.026 119.376 120.400 0.004 0.000 2.500 59 D HA 0.332 4.972 4.640 0.000 0.000 0.217 59 D C 1.516 177.821 176.300 0.009 0.000 1.159 59 D CA 0.818 54.827 54.000 0.015 0.000 0.828 59 D CB 0.896 41.716 40.800 0.034 0.000 1.039 59 D HN 0.463 nan 8.370 nan 0.000 0.512 60 G N 0.798 109.596 108.800 -0.004 0.000 2.383 60 G HA2 -0.290 3.670 3.960 0.000 0.000 0.229 60 G HA3 -0.290 3.670 3.960 0.000 0.000 0.229 60 G C 0.299 175.187 174.900 -0.020 0.000 1.089 60 G CA -0.066 45.026 45.100 -0.013 0.000 0.640 60 G HN 0.384 nan 8.290 nan 0.000 0.510 61 E N 1.058 121.253 120.200 -0.008 0.000 2.373 61 E HA 0.470 4.820 4.350 0.000 0.000 0.263 61 E C 0.161 176.741 176.600 -0.033 0.000 1.073 61 E CA -0.337 56.056 56.400 -0.011 0.000 0.894 61 E CB 1.031 30.747 29.700 0.026 0.000 1.008 61 E HN 0.361 nan 8.360 nan 0.000 0.420 62 K N 2.267 122.643 120.400 -0.040 0.000 2.227 62 K HA 0.131 4.451 4.320 0.000 0.000 0.280 62 K C -0.723 175.844 176.600 -0.055 0.000 1.041 62 K CA -0.484 55.775 56.287 -0.047 0.000 0.905 62 K CB 0.849 33.324 32.500 -0.042 0.000 1.068 62 K HN 0.304 nan 8.250 nan 0.000 0.470 63 K N 2.908 123.258 120.400 -0.083 0.000 2.183 63 K HA 0.416 4.736 4.320 0.000 0.000 0.274 63 K C -1.401 175.171 176.600 -0.047 0.000 1.009 63 K CA -0.563 55.654 56.287 -0.117 0.000 0.888 63 K CB 1.498 33.857 32.500 -0.235 0.000 1.078 63 K HN 0.637 nan 8.250 nan 0.000 0.459 64 A N 3.530 126.358 122.820 0.013 0.000 2.330 64 A HA 0.513 4.833 4.320 0.000 0.000 0.327 64 A C -1.137 176.503 177.584 0.093 0.000 1.155 64 A CA -0.764 51.311 52.037 0.064 0.000 0.803 64 A CB 1.534 20.595 19.000 0.102 0.000 1.208 64 A HN 0.489 nan 8.150 nan 0.000 0.477 65 V N 3.676 123.631 119.914 0.067 0.000 2.313 65 V HA 0.331 4.451 4.120 0.000 0.000 0.278 65 V C -0.444 175.699 176.094 0.081 0.000 1.017 65 V CA -0.368 61.969 62.300 0.061 0.000 0.823 65 V CB 1.131 32.971 31.823 0.027 0.000 1.010 65 V HN 0.635 nan 8.190 nan 0.000 0.443 66 V N 5.469 125.458 119.914 0.125 0.000 2.370 66 V HA 0.513 4.633 4.120 0.000 0.000 0.283 66 V C 0.244 176.388 176.094 0.084 0.000 1.023 66 V CA -0.758 61.616 62.300 0.123 0.000 0.857 66 V CB 1.498 33.445 31.823 0.207 0.000 0.985 66 V HN 0.796 nan 8.190 nan 0.000 0.443 67 R N 4.346 124.881 120.500 0.059 0.000 2.294 67 R HA 0.664 5.004 4.340 0.000 0.000 0.319 67 R C -0.951 175.376 176.300 0.044 0.000 0.984 67 R CA -0.567 55.559 56.100 0.043 0.000 0.861 67 R CB 0.946 31.267 30.300 0.034 0.000 1.104 67 R HN 0.709 nan 8.270 nan 0.000 0.451 68 L N 2.183 123.429 121.223 0.038 0.000 2.416 68 L HA 0.384 4.724 4.340 0.000 0.000 0.262 68 L C 0.683 177.571 176.870 0.030 0.000 1.093 68 L CA -0.831 54.032 54.840 0.037 0.000 0.801 68 L CB 1.553 43.633 42.059 0.035 0.000 1.191 68 L HN 0.721 nan 8.230 nan 0.000 0.459 69 S N -0.820 114.897 115.700 0.029 0.000 2.593 69 S HA 0.080 4.550 4.470 0.000 0.000 0.269 69 S C 0.727 175.340 174.600 0.022 0.000 1.334 69 S CA -0.569 57.645 58.200 0.024 0.000 1.015 69 S CB 0.808 64.022 63.200 0.023 0.000 0.912 69 S HN 0.683 nan 8.310 nan 0.000 0.541 70 E N 0.704 120.917 120.200 0.020 0.000 2.273 70 E HA -0.195 4.155 4.350 0.000 0.000 0.198 70 E C 0.856 177.467 176.600 0.018 0.000 1.002 70 E CA 1.485 57.897 56.400 0.019 0.000 0.828 70 E CB -0.302 29.409 29.700 0.017 0.000 0.747 70 E HN 0.694 nan 8.360 nan 0.000 0.491 71 D N 0.802 121.214 120.400 0.019 0.000 2.219 71 D HA -0.054 4.586 4.640 0.000 0.000 0.205 71 D C 0.228 176.540 176.300 0.020 0.000 0.970 71 D CA 0.991 55.002 54.000 0.019 0.000 0.851 71 D CB 0.026 40.837 40.800 0.019 0.000 0.943 71 D HN 0.169 nan 8.370 nan 0.000 0.488 72 D N 0.067 120.480 120.400 0.022 0.000 2.272 72 D HA 0.250 4.890 4.640 0.000 0.000 0.247 72 D C -0.821 175.489 176.300 0.017 0.000 0.990 72 D CA -0.419 53.595 54.000 0.023 0.000 0.931 72 D CB 1.753 42.571 40.800 0.030 0.000 1.195 72 D HN -0.136 nan 8.370 nan 0.000 0.477 73 D N -0.377 120.030 120.400 0.012 0.000 2.462 73 D HA 0.389 5.029 4.640 0.000 0.000 0.245 73 D C 0.702 176.994 176.300 -0.012 0.000 1.122 73 D CA -0.605 53.396 54.000 0.002 0.000 0.864 73 D CB 1.387 42.190 40.800 0.004 0.000 1.098 73 D HN 0.328 nan 8.370 nan 0.000 0.541 74 A N 3.500 126.307 122.820 -0.022 0.000 1.927 74 A HA -0.308 4.012 4.320 0.000 0.000 0.220 74 A C 1.854 179.397 177.584 -0.069 0.000 1.185 74 A CA 1.725 53.731 52.037 -0.051 0.000 0.639 74 A CB -0.537 18.428 19.000 -0.058 0.000 0.820 74 A HN 0.748 nan 8.150 nan 0.000 0.451 75 Q N -0.678 119.087 119.800 -0.058 0.000 2.096 75 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 75 Q C 2.012 177.985 176.000 -0.046 0.000 0.982 75 Q CA 1.741 57.508 55.803 -0.061 0.000 0.850 75 Q CB -0.288 28.420 28.738 -0.049 0.000 0.901 75 Q HN 0.787 nan 8.270 nan 0.000 0.422 76 E N 0.085 120.268 120.200 -0.028 0.000 2.110 76 E HA -0.146 4.204 4.350 0.000 0.000 0.193 76 E C 2.097 178.690 176.600 -0.011 0.000 0.988 76 E CA 1.216 57.608 56.400 -0.013 0.000 0.804 76 E CB 0.090 29.790 29.700 0.001 0.000 0.745 76 E HN 0.156 nan 8.360 nan 0.000 0.458 77 V N 1.232 121.130 119.914 -0.027 0.000 2.307 77 V HA -0.208 3.912 4.120 0.000 0.000 0.245 77 V C 2.300 178.351 176.094 -0.071 0.000 1.045 77 V CA 1.788 64.065 62.300 -0.037 0.000 1.024 77 V CB -0.620 31.155 31.823 -0.080 0.000 0.651 77 V HN 0.286 nan 8.190 nan 0.000 0.449 78 A N 0.686 123.441 122.820 -0.109 0.000 2.121 78 A HA -0.147 4.173 4.320 0.000 0.000 0.218 78 A C 2.489 180.038 177.584 -0.057 0.000 1.154 78 A CA 1.832 53.798 52.037 -0.118 0.000 0.679 78 A CB -0.536 18.373 19.000 -0.151 0.000 0.795 78 A HN 0.683 nan 8.150 nan 0.000 0.458 79 S N 1.126 116.804 115.700 -0.036 0.000 2.371 79 S HA -0.210 4.260 4.470 0.000 0.000 0.224 79 S C 2.023 176.628 174.600 0.008 0.000 1.029 79 S CA 0.955 59.145 58.200 -0.017 0.000 0.978 79 S CB -0.564 62.627 63.200 -0.014 0.000 0.833 79 S HN 0.774 nan 8.310 nan 0.000 0.466 80 R N 1.532 122.048 120.500 0.025 0.000 2.189 80 R HA 0.125 4.465 4.340 0.000 0.000 0.223 80 R C 0.805 177.148 176.300 0.071 0.000 1.092 80 R CA 0.963 57.092 56.100 0.049 0.000 0.989 80 R CB -1.038 29.301 30.300 0.066 0.000 0.876 80 R HN 0.631 nan 8.270 nan 0.000 0.457 81 I N 0.000 120.620 120.570 0.083 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.370 61.300 0.117 0.000 0.000 81 I CB 0.000 38.150 38.000 0.250 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000