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 3ip4_1_C DATA FIRST_RESID 3 DATA SEQUENCE KVTREEVEHI ANLARLQISP EETEEMANTL ESILDFAKQN DSADTEGVEP DATA SEQUENCE TYHVLDLQNV LREDKAIKGI PQELALKNAK ETEDGQFKVP TI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.608 176.600 0.013 0.000 0.988 3 K CA 0.000 56.294 56.287 0.012 0.000 0.838 3 K CB 0.000 32.507 32.500 0.011 0.000 1.064 4 V N 1.354 121.277 119.914 0.015 0.000 2.432 4 V HA 0.334 4.455 4.120 0.003 0.000 0.275 4 V C 0.798 176.901 176.094 0.016 0.000 1.043 4 V CA -0.443 61.868 62.300 0.018 0.000 0.925 4 V CB 1.286 33.122 31.823 0.021 0.000 0.985 4 V HN 0.762 nan 8.190 nan 0.000 0.466 5 T N 3.747 118.311 114.554 0.015 0.000 2.899 5 T HA 0.229 4.581 4.350 0.003 0.000 0.284 5 T C 1.230 175.940 174.700 0.017 0.000 1.004 5 T CA -0.335 61.773 62.100 0.013 0.000 1.043 5 T CB 0.920 69.793 68.868 0.008 0.000 1.013 5 T HN 0.797 nan 8.240 nan 0.000 0.518 6 R N 1.102 121.611 120.500 0.015 0.000 2.083 6 R HA -0.125 4.217 4.340 0.003 0.000 0.237 6 R C 1.789 178.103 176.300 0.025 0.000 1.137 6 R CA 2.157 58.267 56.100 0.017 0.000 0.951 6 R CB -0.259 30.049 30.300 0.013 0.000 0.851 6 R HN 0.691 nan 8.270 nan 0.000 0.434 7 E N 0.520 120.733 120.200 0.021 0.000 2.085 7 E HA -0.227 4.125 4.350 0.003 0.000 0.194 7 E C 1.751 178.383 176.600 0.054 0.000 0.994 7 E CA 1.632 58.048 56.400 0.027 0.000 0.801 7 E CB -0.215 29.488 29.700 0.005 0.000 0.743 7 E HN 0.376 nan 8.360 nan 0.000 0.453 8 E N 0.449 120.677 120.200 0.046 0.000 2.077 8 E HA -0.140 4.212 4.350 0.003 0.000 0.193 8 E C 1.887 178.548 176.600 0.101 0.000 0.989 8 E CA 1.017 57.465 56.400 0.079 0.000 0.800 8 E CB -0.226 29.503 29.700 0.049 0.000 0.746 8 E HN 0.123 nan 8.360 nan 0.000 0.452 9 V N 1.056 121.007 119.914 0.061 0.000 2.295 9 V HA -0.258 3.863 4.120 0.003 0.000 0.246 9 V C 2.166 178.287 176.094 0.046 0.000 1.049 9 V CA 2.353 64.680 62.300 0.045 0.000 1.024 9 V CB -0.619 31.221 31.823 0.029 0.000 0.648 9 V HN 0.333 nan 8.190 nan 0.000 0.447 10 E N -0.611 119.621 120.200 0.054 0.000 2.153 10 E HA -0.274 4.078 4.350 0.003 0.000 0.194 10 E C 2.150 178.791 176.600 0.069 0.000 0.988 10 E CA 1.480 57.909 56.400 0.049 0.000 0.811 10 E CB -0.274 29.454 29.700 0.046 0.000 0.746 10 E HN 0.754 nan 8.360 nan 0.000 0.466 11 H N 0.995 120.065 119.070 0.000 0.000 2.321 11 H HA -0.095 4.460 4.556 -0.001 0.000 0.300 11 H C 1.865 177.193 175.328 -0.001 0.000 1.087 11 H CA 1.438 57.486 56.048 -0.000 0.000 1.319 11 H CB 0.018 29.780 29.762 -0.000 0.000 1.379 11 H HN 0.034 nan 8.280 nan 0.000 0.501 12 I N 0.768 121.292 120.570 -0.077 0.000 2.226 12 I HA -0.180 3.991 4.170 0.003 0.000 0.245 12 I C 2.684 178.736 176.117 -0.110 0.000 1.100 12 I CA 1.319 62.541 61.300 -0.130 0.000 1.374 12 I CB -1.775 36.206 38.000 -0.031 0.000 1.057 12 I HN 0.434 nan 8.210 nan 0.000 0.413 13 A N 0.850 123.636 122.820 -0.056 0.000 1.940 13 A HA -0.223 4.099 4.320 0.003 0.000 0.219 13 A C 2.191 179.741 177.584 -0.057 0.000 1.176 13 A CA 1.794 53.806 52.037 -0.042 0.000 0.631 13 A CB -0.722 18.268 19.000 -0.016 0.000 0.814 13 A HN 0.442 nan 8.150 nan 0.000 0.446 14 N N -0.518 118.140 118.700 -0.071 0.000 2.188 14 N HA -0.094 4.648 4.740 0.003 0.000 0.184 14 N C 1.573 177.022 175.510 -0.102 0.000 1.018 14 N CA 1.118 54.127 53.050 -0.067 0.000 0.858 14 N CB -0.244 38.220 38.487 -0.038 0.000 0.989 14 N HN 0.317 nan 8.380 nan 0.000 0.426 15 L N 1.211 122.323 121.223 -0.185 0.000 2.083 15 L HA -0.030 4.312 4.340 0.003 0.000 0.209 15 L C 1.958 178.766 176.870 -0.104 0.000 1.083 15 L CA 1.250 55.984 54.840 -0.177 0.000 0.752 15 L CB -0.741 41.154 42.059 -0.274 0.000 0.899 15 L HN 0.062 nan 8.230 nan 0.000 0.433 16 A N -1.942 120.825 122.820 -0.089 0.000 2.251 16 A HA 0.087 4.409 4.320 0.003 0.000 0.209 16 A C 0.570 178.127 177.584 -0.045 0.000 1.187 16 A CA -0.233 51.769 52.037 -0.058 0.000 0.823 16 A CB -0.154 18.817 19.000 -0.049 0.000 0.846 16 A HN 0.318 nan 8.150 nan 0.000 0.486 17 R N -1.217 119.255 120.500 -0.046 0.000 3.205 17 R HA -0.148 4.194 4.340 0.003 0.000 0.249 17 R C -1.127 175.158 176.300 -0.026 0.000 0.937 17 R CA 0.634 56.714 56.100 -0.033 0.000 0.641 17 R CB -2.613 27.668 30.300 -0.031 0.000 1.114 17 R HN 0.545 nan 8.270 nan 0.000 0.451 18 L N 0.280 121.488 121.223 -0.025 0.000 2.386 18 L HA 0.378 4.720 4.340 0.003 0.000 0.271 18 L C 0.842 177.704 176.870 -0.014 0.000 0.993 18 L CA -0.679 54.151 54.840 -0.018 0.000 0.819 18 L CB 2.301 44.349 42.059 -0.018 0.000 1.294 18 L HN 0.162 nan 8.230 nan 0.000 0.414 19 Q N 2.737 122.532 119.800 -0.009 0.000 2.354 19 Q HA 0.553 4.895 4.340 0.003 0.000 0.244 19 Q C -1.194 174.804 176.000 -0.004 0.000 0.969 19 Q CA -0.066 55.733 55.803 -0.006 0.000 0.885 19 Q CB 1.732 30.468 28.738 -0.004 0.000 1.241 19 Q HN 0.575 nan 8.270 nan 0.000 0.461 20 I N 1.955 122.525 120.570 -0.001 0.000 2.644 20 I HA 0.293 4.465 4.170 0.003 0.000 0.291 20 I C -0.836 175.282 176.117 0.002 0.000 1.180 20 I CA -0.381 60.919 61.300 0.000 0.000 1.040 20 I CB 1.973 39.974 38.000 0.001 0.000 1.255 20 I HN 0.860 nan 8.210 nan 0.000 0.422 21 S N 5.953 121.654 115.700 0.002 0.000 2.707 21 S HA 0.587 5.058 4.470 0.003 0.000 0.276 21 S C -2.208 172.395 174.600 0.004 0.000 1.179 21 S CA -1.079 57.122 58.200 0.003 0.000 0.992 21 S CB 1.441 64.642 63.200 0.002 0.000 1.030 21 S HN 0.471 nan 8.310 nan 0.000 0.554 22 P HA -0.084 nan 4.420 nan 0.000 0.215 22 P C 1.262 178.564 177.300 0.004 0.000 1.153 22 P CA 1.337 64.439 63.100 0.005 0.000 0.853 22 P CB 0.027 31.730 31.700 0.004 0.000 0.788 23 E N -0.252 119.950 120.200 0.003 0.000 2.031 23 E HA -0.205 4.147 4.350 0.003 0.000 0.193 23 E C 2.005 178.606 176.600 0.003 0.000 0.994 23 E CA 1.126 57.527 56.400 0.003 0.000 0.800 23 E CB -0.396 29.305 29.700 0.002 0.000 0.752 23 E HN 0.420 nan 8.360 nan 0.000 0.447 24 E N 0.152 120.353 120.200 0.003 0.000 2.118 24 E HA -0.161 4.191 4.350 0.003 0.000 0.195 24 E C 2.148 178.751 176.600 0.005 0.000 0.992 24 E CA 1.428 57.830 56.400 0.003 0.000 0.804 24 E CB -0.124 29.577 29.700 0.002 0.000 0.741 24 E HN 0.176 nan 8.360 nan 0.000 0.458 25 T N 0.961 115.519 114.554 0.006 0.000 2.684 25 T HA -0.172 4.180 4.350 0.003 0.000 0.267 25 T C 1.735 176.441 174.700 0.009 0.000 1.036 25 T CA 1.492 63.597 62.100 0.009 0.000 1.148 25 T CB -0.163 68.710 68.868 0.010 0.000 0.863 25 T HN 0.059 nan 8.240 nan 0.000 0.436 26 E N 0.815 121.019 120.200 0.007 0.000 2.072 26 E HA -0.068 4.284 4.350 0.003 0.000 0.191 26 E C 2.168 178.772 176.600 0.007 0.000 0.985 26 E CA 0.905 57.309 56.400 0.007 0.000 0.801 26 E CB -0.196 29.508 29.700 0.006 0.000 0.750 26 E HN 0.577 nan 8.360 nan 0.000 0.452 27 E N -0.465 119.738 120.200 0.006 0.000 2.038 27 E HA -0.231 4.121 4.350 0.003 0.000 0.195 27 E C 1.725 178.329 176.600 0.007 0.000 1.000 27 E CA 1.433 57.836 56.400 0.005 0.000 0.803 27 E CB -0.010 29.692 29.700 0.003 0.000 0.750 27 E HN 0.161 nan 8.360 nan 0.000 0.448 28 M N 0.252 119.857 119.600 0.008 0.000 2.279 28 M HA -0.079 4.402 4.480 0.003 0.000 0.264 28 M C 2.323 178.632 176.300 0.015 0.000 1.062 28 M CA 1.262 56.569 55.300 0.011 0.000 1.099 28 M CB -1.170 31.437 32.600 0.011 0.000 1.394 28 M HN 0.230 nan 8.290 nan 0.000 0.426 29 A N 1.008 123.836 122.820 0.014 0.000 1.908 29 A HA -0.197 4.125 4.320 0.003 0.000 0.218 29 A C 2.057 179.650 177.584 0.015 0.000 1.181 29 A CA 1.908 53.954 52.037 0.015 0.000 0.627 29 A CB -0.592 18.416 19.000 0.013 0.000 0.818 29 A HN 0.531 nan 8.150 nan 0.000 0.445 30 N N -0.914 117.794 118.700 0.013 0.000 2.305 30 N HA -0.062 4.679 4.740 0.003 0.000 0.179 30 N C 1.711 177.231 175.510 0.016 0.000 1.019 30 N CA 1.653 54.710 53.050 0.013 0.000 0.869 30 N CB -0.883 37.610 38.487 0.009 0.000 1.000 30 N HN 0.415 nan 8.380 nan 0.000 0.431 31 T N 2.440 117.002 114.554 0.013 0.000 2.737 31 T HA -0.128 4.224 4.350 0.003 0.000 0.269 31 T C 1.959 176.674 174.700 0.025 0.000 1.040 31 T CA 0.742 62.851 62.100 0.014 0.000 1.142 31 T CB -0.291 68.583 68.868 0.010 0.000 0.861 31 T HN 0.042 nan 8.240 nan 0.000 0.456 32 L N 1.267 122.505 121.223 0.026 0.000 2.017 32 L HA -0.020 4.322 4.340 0.003 0.000 0.208 32 L C 2.414 179.308 176.870 0.041 0.000 1.073 32 L CA 1.879 56.739 54.840 0.034 0.000 0.745 32 L CB -0.797 41.279 42.059 0.029 0.000 0.894 32 L HN 0.089 nan 8.230 nan 0.000 0.432 33 E N -0.522 119.699 120.200 0.034 0.000 2.031 33 E HA -0.173 4.179 4.350 0.003 0.000 0.193 33 E C 2.236 178.867 176.600 0.052 0.000 0.994 33 E CA 1.762 58.185 56.400 0.037 0.000 0.800 33 E CB -0.432 29.285 29.700 0.027 0.000 0.752 33 E HN 0.487 nan 8.360 nan 0.000 0.447 34 S N -0.074 115.653 115.700 0.045 0.000 2.392 34 S HA -0.197 4.275 4.470 0.003 0.000 0.232 34 S C 1.975 176.633 174.600 0.097 0.000 1.041 34 S CA 1.501 59.732 58.200 0.051 0.000 1.026 34 S CB -0.373 62.841 63.200 0.023 0.000 0.845 34 S HN 0.309 nan 8.310 nan 0.000 0.465 35 I N 0.742 121.376 120.570 0.106 0.000 2.333 35 I HA -0.075 4.097 4.170 0.003 0.000 0.246 35 I C 1.989 178.225 176.117 0.199 0.000 1.106 35 I CA 0.781 62.198 61.300 0.194 0.000 1.411 35 I CB -0.311 37.776 38.000 0.145 0.000 1.082 35 I HN 0.222 nan 8.210 nan 0.000 0.420 36 L N 0.446 121.731 121.223 0.104 0.000 2.046 36 L HA -0.221 4.121 4.340 0.003 0.000 0.208 36 L C 2.127 179.027 176.870 0.049 0.000 1.077 36 L CA 1.328 56.202 54.840 0.056 0.000 0.747 36 L CB -0.767 41.314 42.059 0.036 0.000 0.896 36 L HN 0.309 nan 8.230 nan 0.000 0.432 37 D N -0.087 120.359 120.400 0.077 0.000 2.144 37 D HA -0.218 4.424 4.640 0.003 0.000 0.199 37 D C 1.924 178.287 176.300 0.105 0.000 0.984 37 D CA 1.251 55.294 54.000 0.071 0.000 0.834 37 D CB -0.135 40.710 40.800 0.074 0.000 0.955 37 D HN 0.272 nan 8.370 nan 0.000 0.465 38 F N 2.029 121.980 119.950 0.002 0.000 2.146 38 F HA -0.024 4.505 4.527 0.003 0.000 0.298 38 F C 2.195 177.995 175.800 0.001 0.000 1.096 38 F CA 1.313 59.313 58.000 0.001 0.000 1.275 38 F CB -0.457 38.544 39.000 0.001 0.000 1.008 38 F HN -0.087 nan 8.300 nan 0.000 0.480 39 A N 0.601 123.220 122.820 -0.335 0.000 1.930 39 A HA -0.172 4.149 4.320 0.003 0.000 0.217 39 A C 2.177 179.612 177.584 -0.248 0.000 1.175 39 A CA 1.521 53.305 52.037 -0.422 0.000 0.627 39 A CB -0.779 18.107 19.000 -0.190 0.000 0.815 39 A HN 0.473 nan 8.150 nan 0.000 0.443 40 K N -0.168 120.156 120.400 -0.127 0.000 2.520 40 K HA -0.151 4.170 4.320 0.003 0.000 0.197 40 K C 1.874 178.426 176.600 -0.079 0.000 1.043 40 K CA 1.012 57.254 56.287 -0.076 0.000 0.944 40 K CB -0.146 32.336 32.500 -0.030 0.000 0.770 40 K HN 0.625 nan 8.250 nan 0.000 0.480 41 Q N 0.353 120.083 119.800 -0.118 0.000 2.226 41 Q HA -0.141 4.200 4.340 0.003 0.000 0.204 41 Q C 1.298 177.248 176.000 -0.083 0.000 0.975 41 Q CA 1.176 56.928 55.803 -0.085 0.000 0.866 41 Q CB -0.113 28.567 28.738 -0.097 0.000 0.915 41 Q HN 0.450 nan 8.270 nan 0.000 0.440 42 N N 0.416 119.049 118.700 -0.111 0.000 2.289 42 N HA -0.133 4.608 4.740 0.003 0.000 0.184 42 N C 0.743 176.220 175.510 -0.055 0.000 1.016 42 N CA 0.656 53.655 53.050 -0.085 0.000 0.872 42 N CB 0.120 38.549 38.487 -0.096 0.000 0.973 42 N HN 0.185 nan 8.380 nan 0.000 0.433 43 D N -0.104 120.267 120.400 -0.049 0.000 2.378 43 D HA -0.023 4.619 4.640 0.003 0.000 0.222 43 D C 1.077 177.362 176.300 -0.025 0.000 0.980 43 D CA 0.680 54.660 54.000 -0.032 0.000 0.907 43 D CB 0.022 40.806 40.800 -0.027 0.000 0.899 43 D HN 0.123 nan 8.370 nan 0.000 0.527 44 S N -0.137 115.547 115.700 -0.026 0.000 2.558 44 S HA 0.186 4.657 4.470 0.003 0.000 0.217 44 S C 0.910 175.499 174.600 -0.018 0.000 0.975 44 S CA -0.292 57.897 58.200 -0.018 0.000 0.912 44 S CB 0.460 63.651 63.200 -0.015 0.000 0.776 44 S HN 0.280 nan 8.310 nan 0.000 0.526 45 A N 1.760 124.566 122.820 -0.023 0.000 2.327 45 A HA 0.438 4.760 4.320 0.003 0.000 0.283 45 A C -0.314 177.259 177.584 -0.019 0.000 1.127 45 A CA -0.474 51.550 52.037 -0.021 0.000 0.810 45 A CB 0.309 19.293 19.000 -0.027 0.000 1.066 45 A HN 0.134 nan 8.150 nan 0.000 0.492 46 D N 1.912 122.302 120.400 -0.017 0.000 2.380 46 D HA 0.281 4.923 4.640 0.003 0.000 0.230 46 D C 0.843 177.132 176.300 -0.017 0.000 1.154 46 D CA 0.300 54.291 54.000 -0.015 0.000 0.859 46 D CB 0.584 41.377 40.800 -0.012 0.000 1.045 46 D HN 0.453 nan 8.370 nan 0.000 0.495 47 T N 0.426 114.969 114.554 -0.018 0.000 3.243 47 T HA 0.167 4.519 4.350 0.003 0.000 0.264 47 T C 0.596 175.284 174.700 -0.019 0.000 1.000 47 T CA -0.701 61.386 62.100 -0.021 0.000 0.901 47 T CB -0.236 68.618 68.868 -0.024 0.000 1.083 47 T HN 0.385 nan 8.240 nan 0.000 0.559 48 E N 1.152 121.343 120.200 -0.015 0.000 2.351 48 E HA 0.374 4.726 4.350 0.003 0.000 0.266 48 E C 1.347 177.938 176.600 -0.015 0.000 1.031 48 E CA 0.737 57.129 56.400 -0.013 0.000 0.911 48 E CB -0.432 29.261 29.700 -0.011 0.000 0.986 48 E HN 0.543 nan 8.360 nan 0.000 0.446 49 G N 3.044 111.835 108.800 -0.015 0.000 2.168 49 G HA2 -0.269 3.693 3.960 0.003 0.000 0.263 49 G HA3 -0.269 3.693 3.960 0.003 0.000 0.263 49 G C 0.111 174.997 174.900 -0.023 0.000 0.977 49 G CA 0.259 45.349 45.100 -0.016 0.000 0.659 49 G HN 0.494 nan 8.290 nan 0.000 0.533 50 V N 1.464 121.362 119.914 -0.027 0.000 2.432 50 V HA 0.430 4.551 4.120 0.003 0.000 0.275 50 V C 0.416 176.478 176.094 -0.052 0.000 1.043 50 V CA -0.939 61.339 62.300 -0.038 0.000 0.925 50 V CB 1.664 33.465 31.823 -0.036 0.000 0.985 50 V HN 0.273 nan 8.190 nan 0.000 0.466 51 E N 5.977 126.136 120.200 -0.069 0.000 2.331 51 E HA 0.325 4.676 4.350 0.003 0.000 0.272 51 E C -2.056 174.448 176.600 -0.160 0.000 1.036 51 E CA -1.561 54.774 56.400 -0.108 0.000 0.864 51 E CB 0.906 30.540 29.700 -0.111 0.000 1.035 51 E HN 0.527 nan 8.360 nan 0.000 0.408 52 P HA 0.121 nan 4.420 nan 0.000 0.275 52 P C -0.599 176.430 177.300 -0.451 0.000 1.228 52 P CA -0.313 62.613 63.100 -0.290 0.000 0.786 52 P CB 0.597 32.144 31.700 -0.256 0.000 0.927 53 T N 3.105 117.502 114.554 -0.261 0.000 2.738 53 T HA 0.206 4.558 4.350 0.003 0.000 0.298 53 T C 0.304 174.947 174.700 -0.096 0.000 0.962 53 T CA 0.142 62.128 62.100 -0.190 0.000 0.972 53 T CB 0.023 68.846 68.868 -0.075 0.000 0.928 53 T HN 0.272 nan 8.240 nan 0.000 0.474 54 Y N 1.117 121.399 120.300 -0.029 0.000 2.464 54 Y HA 0.227 4.779 4.550 0.004 0.000 0.288 54 Y C 0.933 176.618 175.900 -0.359 0.000 1.133 54 Y CA -0.148 57.854 58.100 -0.163 0.000 1.223 54 Y CB -0.035 38.360 38.460 -0.108 0.000 1.187 54 Y HN 0.614 nan 8.280 nan 0.000 0.539 55 H N -1.104 118.057 119.070 0.151 0.000 2.708 55 H HA 0.335 4.893 4.556 0.002 0.000 0.320 55 H C 0.581 175.933 175.328 0.039 0.000 0.991 55 H CA -0.408 55.690 56.048 0.082 0.000 1.243 55 H CB 2.437 32.245 29.762 0.077 0.000 1.446 55 H HN -0.092 nan 8.280 nan 0.000 0.502 56 V N 3.466 123.440 119.914 0.100 0.000 2.667 56 V HA -0.010 4.112 4.120 0.003 0.000 0.252 56 V C 0.411 176.541 176.094 0.061 0.000 1.065 56 V CA 0.857 63.192 62.300 0.058 0.000 1.083 56 V CB -0.196 31.646 31.823 0.032 0.000 0.692 56 V HN 0.463 nan 8.190 nan 0.000 0.468 57 L N 1.081 122.353 121.223 0.083 0.000 2.292 57 L HA 0.426 4.768 4.340 0.003 0.000 0.284 57 L C -0.123 176.777 176.870 0.051 0.000 1.065 57 L CA -0.161 54.714 54.840 0.059 0.000 0.806 57 L CB 1.052 43.145 42.059 0.057 0.000 1.175 57 L HN 0.165 nan 8.230 nan 0.000 0.431 58 D N 4.880 125.297 120.400 0.028 0.000 2.470 58 D HA 0.369 5.010 4.640 0.003 0.000 0.226 58 D C -1.297 175.007 176.300 0.006 0.000 1.196 58 D CA 0.146 54.155 54.000 0.015 0.000 0.979 58 D CB -0.192 40.614 40.800 0.009 0.000 1.059 58 D HN 0.421 nan 8.370 nan 0.000 0.515 59 L N 2.891 124.113 121.223 -0.002 0.000 2.565 59 L HA 0.449 4.791 4.340 0.003 0.000 0.261 59 L C -1.714 175.134 176.870 -0.037 0.000 0.932 59 L CA -0.288 54.545 54.840 -0.011 0.000 0.878 59 L CB 1.901 43.960 42.059 0.000 0.000 1.333 59 L HN 0.194 nan 8.230 nan 0.000 0.409 60 Q N 2.310 122.088 119.800 -0.037 0.000 2.605 60 Q HA 0.629 4.970 4.340 0.003 0.000 0.296 60 Q C -0.707 175.271 176.000 -0.036 0.000 1.056 60 Q CA -0.851 54.920 55.803 -0.054 0.000 0.778 60 Q CB 1.344 30.052 28.738 -0.051 0.000 1.497 60 Q HN 0.592 nan 8.270 nan 0.000 0.443 61 N N -0.791 117.886 118.700 -0.038 0.000 2.696 61 N HA -0.128 4.613 4.740 0.003 0.000 0.256 61 N C -1.494 174.005 175.510 -0.018 0.000 1.031 61 N CA 0.396 53.430 53.050 -0.025 0.000 0.730 61 N CB -1.261 37.214 38.487 -0.019 0.000 0.894 61 N HN 0.277 nan 8.380 nan 0.000 0.544 62 V N 2.024 121.927 119.914 -0.018 0.000 2.294 62 V HA 0.381 4.503 4.120 0.003 0.000 0.272 62 V C 0.222 176.311 176.094 -0.008 0.000 1.027 62 V CA -0.474 61.820 62.300 -0.010 0.000 0.823 62 V CB 1.303 33.122 31.823 -0.007 0.000 1.030 62 V HN 0.158 nan 8.190 nan 0.000 0.457 63 L N 4.530 125.750 121.223 -0.006 0.000 2.354 63 L HA 0.641 4.983 4.340 0.003 0.000 0.269 63 L C -0.027 176.841 176.870 -0.002 0.000 1.005 63 L CA -0.684 54.153 54.840 -0.004 0.000 0.819 63 L CB 2.116 44.172 42.059 -0.005 0.000 1.311 63 L HN 0.584 nan 8.230 nan 0.000 0.423 64 R N 1.602 122.102 120.500 -0.001 0.000 2.312 64 R HA 0.260 4.602 4.340 0.003 0.000 0.311 64 R C -0.332 175.969 176.300 0.000 0.000 1.004 64 R CA -0.587 55.514 56.100 0.001 0.000 0.902 64 R CB 1.084 31.385 30.300 0.002 0.000 1.073 64 R HN 0.505 nan 8.270 nan 0.000 0.457 65 E N 2.238 122.439 120.200 0.001 0.000 2.442 65 E HA -0.101 4.250 4.350 0.003 0.000 0.262 65 E C -0.613 175.988 176.600 0.001 0.000 1.004 65 E CA 0.305 56.705 56.400 0.001 0.000 0.928 65 E CB 0.611 30.312 29.700 0.001 0.000 0.937 65 E HN 0.527 nan 8.360 nan 0.000 0.446 66 D N 2.679 123.080 120.400 0.001 0.000 2.545 66 D HA 0.012 4.653 4.640 0.003 0.000 0.227 66 D C -0.861 175.441 176.300 0.002 0.000 1.150 66 D CA 0.085 54.086 54.000 0.002 0.000 1.046 66 D CB -0.382 40.418 40.800 0.001 0.000 1.098 66 D HN 0.078 nan 8.370 nan 0.000 0.502 67 K N 1.723 122.124 120.400 0.002 0.000 2.502 67 K HA 0.609 4.931 4.320 0.003 0.000 0.254 67 K C -0.458 176.144 176.600 0.003 0.000 0.947 67 K CA -0.971 55.318 56.287 0.003 0.000 0.834 67 K CB 1.999 34.501 32.500 0.002 0.000 1.112 67 K HN 0.216 nan 8.250 nan 0.000 0.427 68 A N 4.015 126.837 122.820 0.004 0.000 2.407 68 A HA 0.427 4.749 4.320 0.003 0.000 0.248 68 A C -0.169 177.418 177.584 0.005 0.000 1.082 68 A CA -0.157 51.883 52.037 0.004 0.000 0.785 68 A CB 0.041 19.044 19.000 0.004 0.000 1.020 68 A HN 0.760 nan 8.150 nan 0.000 0.489 69 I N 1.878 122.451 120.570 0.006 0.000 2.447 69 I HA 0.229 4.401 4.170 0.003 0.000 0.287 69 I C 0.302 176.423 176.117 0.007 0.000 1.023 69 I CA -0.655 60.648 61.300 0.006 0.000 1.083 69 I CB 1.819 39.822 38.000 0.006 0.000 1.245 69 I HN 0.789 nan 8.210 nan 0.000 0.434 70 K N 3.962 124.366 120.400 0.006 0.000 2.550 70 K HA 0.062 4.384 4.320 0.003 0.000 0.280 70 K C 0.519 177.124 176.600 0.009 0.000 0.987 70 K CA 0.221 56.512 56.287 0.007 0.000 1.048 70 K CB 0.560 33.063 32.500 0.005 0.000 0.879 70 K HN 0.829 nan 8.250 nan 0.000 0.491 71 G N 3.578 112.384 108.800 0.010 0.000 2.667 71 G HA2 0.243 4.205 3.960 0.003 0.000 0.250 71 G HA3 0.243 4.205 3.960 0.003 0.000 0.250 71 G C 0.287 175.195 174.900 0.013 0.000 1.212 71 G CA -0.624 44.484 45.100 0.014 0.000 0.874 71 G HN 0.790 nan 8.290 nan 0.000 0.561 72 I N -1.202 119.378 120.570 0.016 0.000 2.945 72 I HA 0.428 4.599 4.170 0.003 0.000 0.292 72 I C -2.131 173.992 176.117 0.011 0.000 1.093 72 I CA -1.827 59.482 61.300 0.014 0.000 1.336 72 I CB 0.440 38.452 38.000 0.020 0.000 1.435 72 I HN 0.155 nan 8.210 nan 0.000 0.593 73 P HA 0.014 nan 4.420 nan 0.000 0.269 73 P C 0.242 177.540 177.300 -0.004 0.000 1.215 73 P CA -0.210 62.890 63.100 -0.000 0.000 0.780 73 P CB 0.605 32.304 31.700 -0.002 0.000 0.898 74 Q N 1.618 121.409 119.800 -0.015 0.000 2.096 74 Q HA -0.274 4.068 4.340 0.003 0.000 0.204 74 Q C 1.745 177.720 176.000 -0.043 0.000 0.982 74 Q CA 1.452 57.235 55.803 -0.033 0.000 0.850 74 Q CB -0.115 28.595 28.738 -0.047 0.000 0.901 74 Q HN 0.468 nan 8.270 nan 0.000 0.422 75 E N 0.395 120.575 120.200 -0.033 0.000 2.118 75 E HA -0.210 4.142 4.350 0.003 0.000 0.195 75 E C 1.986 178.576 176.600 -0.016 0.000 0.992 75 E CA 1.019 57.401 56.400 -0.030 0.000 0.804 75 E CB -0.143 29.545 29.700 -0.021 0.000 0.741 75 E HN 0.385 nan 8.360 nan 0.000 0.458 76 L N 0.708 121.929 121.223 -0.003 0.000 2.109 76 L HA 0.022 4.364 4.340 0.003 0.000 0.207 76 L C 2.325 179.214 176.870 0.031 0.000 1.086 76 L CA 1.922 56.770 54.840 0.013 0.000 0.760 76 L CB -0.705 41.362 42.059 0.014 0.000 0.910 76 L HN 0.114 nan 8.230 nan 0.000 0.437 77 A N -1.075 121.765 122.820 0.033 0.000 2.067 77 A HA -0.043 4.278 4.320 0.003 0.000 0.219 77 A C 2.034 179.689 177.584 0.118 0.000 1.158 77 A CA 1.532 53.620 52.037 0.085 0.000 0.661 77 A CB -0.542 18.507 19.000 0.081 0.000 0.801 77 A HN 0.487 nan 8.150 nan 0.000 0.452 78 L N -1.768 119.455 121.223 -0.000 0.000 2.616 78 L HA 0.124 4.465 4.340 0.003 0.000 0.229 78 L C 2.059 178.942 176.870 0.023 0.000 1.110 78 L CA 0.252 55.059 54.840 -0.055 0.000 0.884 78 L CB -0.164 41.763 42.059 -0.220 0.000 1.115 78 L HN 0.327 nan 8.230 nan 0.000 0.481 79 K N 1.133 121.550 120.400 0.028 0.000 2.077 79 K HA -0.230 4.092 4.320 0.003 0.000 0.213 79 K C 1.309 177.935 176.600 0.043 0.000 1.051 79 K CA 1.930 58.234 56.287 0.028 0.000 0.929 79 K CB 0.073 32.588 32.500 0.026 0.000 0.715 79 K HN 0.306 nan 8.250 nan 0.000 0.451 80 N N -0.203 118.538 118.700 0.069 0.000 2.336 80 N HA 0.069 4.811 4.740 0.003 0.000 0.189 80 N C -0.700 174.864 175.510 0.089 0.000 1.113 80 N CA 0.325 53.414 53.050 0.066 0.000 0.858 80 N CB 0.711 39.231 38.487 0.055 0.000 0.970 80 N HN 0.170 nan 8.380 nan 0.000 0.471 81 A N 0.826 123.727 122.820 0.135 0.000 2.362 81 A HA 0.181 4.502 4.320 0.003 0.000 0.276 81 A C 1.437 179.082 177.584 0.102 0.000 1.153 81 A CA -0.308 51.837 52.037 0.179 0.000 0.813 81 A CB 0.815 20.022 19.000 0.345 0.000 1.081 81 A HN -0.026 nan 8.150 nan 0.000 0.507 82 K N 1.508 121.959 120.400 0.085 0.000 2.026 82 K HA -0.074 4.248 4.320 0.003 0.000 0.208 82 K C 0.104 176.734 176.600 0.050 0.000 1.048 82 K CA 1.669 57.989 56.287 0.054 0.000 0.929 82 K CB 0.157 32.682 32.500 0.042 0.000 0.713 82 K HN 0.694 nan 8.250 nan 0.000 0.439 83 E N 0.657 120.899 120.200 0.070 0.000 2.176 83 E HA 0.250 4.602 4.350 0.003 0.000 0.267 83 E C -0.781 175.854 176.600 0.058 0.000 0.893 83 E CA -0.314 56.119 56.400 0.054 0.000 0.761 83 E CB 1.770 31.501 29.700 0.052 0.000 1.133 83 E HN 0.409 nan 8.360 nan 0.000 0.409 84 T N -0.295 114.263 114.554 0.006 0.000 2.864 84 T HA 0.705 5.057 4.350 0.003 0.000 0.299 84 T C -0.713 173.958 174.700 -0.048 0.000 1.166 84 T CA -0.937 61.132 62.100 -0.051 0.000 1.007 84 T CB 2.642 71.437 68.868 -0.122 0.000 1.219 84 T HN 0.378 nan 8.240 nan 0.000 0.506 85 E N 0.249 120.407 120.200 -0.070 0.000 2.481 85 E HA 0.335 4.687 4.350 0.003 0.000 0.301 85 E C -1.404 175.161 176.600 -0.059 0.000 0.948 85 E CA -0.560 55.811 56.400 -0.049 0.000 0.804 85 E CB 0.915 30.601 29.700 -0.024 0.000 1.265 85 E HN 0.745 nan 8.360 nan 0.000 0.406 86 D N 3.301 123.669 120.400 -0.053 0.000 2.708 86 D HA -0.196 4.445 4.640 0.003 0.000 0.236 86 D C 0.696 176.953 176.300 -0.071 0.000 1.146 86 D CA 1.968 55.938 54.000 -0.050 0.000 0.662 86 D CB -1.407 39.373 40.800 -0.034 0.000 1.059 86 D HN 1.057 nan 8.370 nan 0.000 0.428 87 G N -0.577 108.162 108.800 -0.102 0.000 2.155 87 G HA2 -0.341 3.621 3.960 0.003 0.000 0.257 87 G HA3 -0.341 3.621 3.960 0.003 0.000 0.257 87 G C 0.161 174.935 174.900 -0.210 0.000 0.983 87 G CA 0.809 45.825 45.100 -0.140 0.000 0.676 87 G HN 0.542 nan 8.290 nan 0.000 0.528 88 Q N -1.378 118.295 119.800 -0.211 0.000 2.451 88 Q HA 0.661 5.003 4.340 0.003 0.000 0.281 88 Q C -0.617 175.219 176.000 -0.273 0.000 1.099 88 Q CA -1.110 54.550 55.803 -0.238 0.000 0.806 88 Q CB 1.421 30.120 28.738 -0.064 0.000 1.419 88 Q HN 0.140 nan 8.270 nan 0.000 0.427 89 F N 1.472 121.421 119.950 -0.001 0.000 2.495 89 F HA 0.188 4.717 4.527 0.003 0.000 0.365 89 F C 0.641 176.441 175.800 -0.001 0.000 1.090 89 F CA 0.023 58.022 58.000 -0.001 0.000 1.235 89 F CB 0.395 39.394 39.000 -0.001 0.000 1.119 89 F HN 0.153 nan 8.300 nan 0.000 0.562 90 K N 4.228 124.715 120.400 0.145 0.000 2.240 90 K HA 0.664 4.985 4.320 0.003 0.000 0.271 90 K C -1.277 175.370 176.600 0.080 0.000 1.018 90 K CA -0.606 55.732 56.287 0.084 0.000 0.874 90 K CB 1.039 33.564 32.500 0.042 0.000 1.098 90 K HN 0.586 nan 8.250 nan 0.000 0.458 91 V N 1.225 121.176 119.914 0.062 0.000 3.114 91 V HA 0.582 4.704 4.120 0.003 0.000 0.308 91 V C -2.644 173.467 176.094 0.029 0.000 1.168 91 V CA -2.207 60.119 62.300 0.043 0.000 1.015 91 V CB 0.845 32.692 31.823 0.039 0.000 1.050 91 V HN 0.710 nan 8.190 nan 0.000 0.433 92 P HA 0.125 nan 4.420 nan 0.000 0.264 92 P C 0.222 177.531 177.300 0.014 0.000 1.179 92 P CA 0.497 63.606 63.100 0.015 0.000 0.763 92 P CB 0.084 31.791 31.700 0.011 0.000 0.806 93 T N 2.746 117.307 114.554 0.013 0.000 2.819 93 T HA 0.027 4.378 4.350 0.003 0.000 0.282 93 T C 0.340 175.046 174.700 0.010 0.000 1.013 93 T CA 0.228 62.335 62.100 0.012 0.000 1.159 93 T CB -0.534 68.340 68.868 0.010 0.000 1.007 93 T HN 0.143 nan 8.240 nan 0.000 0.514 94 I N 0.000 120.577 120.570 0.011 0.000 2.984 94 I HA 0.000 4.172 4.170 0.003 0.000 0.288 94 I CA 0.000 61.306 61.300 0.009 0.000 1.566 94 I CB 0.000 38.007 38.000 0.011 0.000 1.214 94 I HN 0.000 nan 8.210 nan 0.000 0.494