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 3iq5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN EGKVKEAQAA AEQLKCTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 D N -0.391 120.024 120.400 0.026 0.000 2.378 2 D HA 0.226 4.867 4.640 0.002 0.000 0.238 2 D C 1.304 177.634 176.300 0.051 0.000 1.180 2 D CA -0.130 53.891 54.000 0.036 0.000 0.895 2 D CB 1.023 41.844 40.800 0.034 0.000 1.192 2 D HN 0.464 nan 8.370 nan 0.000 0.438 3 L N 2.502 123.769 121.223 0.073 0.000 2.056 3 L HA -0.105 4.236 4.340 0.002 0.000 0.207 3 L C 2.072 179.007 176.870 0.107 0.000 1.078 3 L CA 1.818 56.727 54.840 0.115 0.000 0.749 3 L CB -0.580 41.577 42.059 0.164 0.000 0.901 3 L HN 0.624 nan 8.230 nan 0.000 0.433 4 E N -1.004 119.244 120.200 0.080 0.000 2.077 4 E HA -0.248 4.103 4.350 0.002 0.000 0.193 4 E C 1.653 178.287 176.600 0.057 0.000 0.989 4 E CA 1.437 57.876 56.400 0.066 0.000 0.800 4 E CB -0.003 29.724 29.700 0.046 0.000 0.746 4 E HN 0.489 nan 8.360 nan 0.000 0.452 5 D N 0.322 120.750 120.400 0.047 0.000 2.097 5 D HA -0.132 4.509 4.640 0.002 0.000 0.195 5 D C 1.726 178.052 176.300 0.043 0.000 0.989 5 D CA 0.749 54.772 54.000 0.038 0.000 0.827 5 D CB -0.351 40.467 40.800 0.029 0.000 0.966 5 D HN 0.182 nan 8.370 nan 0.000 0.456 6 N N 0.150 118.879 118.700 0.048 0.000 2.120 6 N HA -0.101 4.640 4.740 0.002 0.000 0.188 6 N C 1.798 177.351 175.510 0.073 0.000 1.024 6 N CA 0.677 53.754 53.050 0.046 0.000 0.852 6 N CB -0.176 38.326 38.487 0.026 0.000 1.003 6 N HN 0.185 nan 8.380 nan 0.000 0.424 7 M N 1.028 120.689 119.600 0.102 0.000 2.213 7 M HA -0.060 4.421 4.480 0.002 0.000 0.263 7 M C 1.629 177.979 176.300 0.084 0.000 1.062 7 M CA 1.098 56.472 55.300 0.123 0.000 1.105 7 M CB -0.786 31.899 32.600 0.141 0.000 1.385 7 M HN 0.053 nan 8.290 nan 0.000 0.417 8 E N -0.387 119.850 120.200 0.061 0.000 2.106 8 E HA -0.119 4.232 4.350 0.002 0.000 0.192 8 E C 2.100 178.724 176.600 0.039 0.000 0.984 8 E CA 1.844 58.270 56.400 0.044 0.000 0.806 8 E CB -0.606 29.114 29.700 0.034 0.000 0.750 8 E HN 0.573 nan 8.360 nan 0.000 0.458 9 T N -0.044 114.533 114.554 0.038 0.000 2.904 9 T HA -0.091 4.260 4.350 0.002 0.000 0.267 9 T C 1.847 176.566 174.700 0.032 0.000 1.059 9 T CA 0.452 62.570 62.100 0.030 0.000 1.137 9 T CB -0.014 68.868 68.868 0.025 0.000 0.879 9 T HN -0.062 nan 8.240 nan 0.000 0.467 10 L N 2.160 123.409 121.223 0.043 0.000 2.027 10 L HA 0.122 4.463 4.340 0.002 0.000 0.206 10 L C 2.531 179.424 176.870 0.037 0.000 1.074 10 L CA 1.718 56.583 54.840 0.042 0.000 0.745 10 L CB -1.679 40.419 42.059 0.065 0.000 0.898 10 L HN 0.377 nan 8.230 nan 0.000 0.433 11 N N -0.335 118.394 118.700 0.049 0.000 2.084 11 N HA -0.182 4.559 4.740 0.002 0.000 0.190 11 N C 1.472 176.999 175.510 0.028 0.000 1.030 11 N CA 1.456 54.532 53.050 0.043 0.000 0.849 11 N CB -0.026 38.491 38.487 0.051 0.000 1.012 11 N HN 0.249 nan 8.380 nan 0.000 0.423 12 D N -0.323 120.092 120.400 0.025 0.000 2.144 12 D HA -0.091 4.550 4.640 0.002 0.000 0.199 12 D C 1.313 177.621 176.300 0.014 0.000 0.984 12 D CA 0.991 55.002 54.000 0.018 0.000 0.834 12 D CB -0.531 40.280 40.800 0.017 0.000 0.955 12 D HN 0.416 nan 8.370 nan 0.000 0.465 13 N N -0.140 118.569 118.700 0.014 0.000 2.396 13 N HA -0.059 4.682 4.740 0.002 0.000 0.180 13 N C 1.556 177.069 175.510 0.006 0.000 1.028 13 N CA 0.017 53.073 53.050 0.009 0.000 0.893 13 N CB 0.050 38.543 38.487 0.010 0.000 0.967 13 N HN -0.010 nan 8.380 nan 0.000 0.440 14 L N 1.527 122.754 121.223 0.007 0.000 2.046 14 L HA -0.087 4.254 4.340 0.002 0.000 0.208 14 L C 1.651 178.522 176.870 0.002 0.000 1.077 14 L CA 1.731 56.572 54.840 0.001 0.000 0.747 14 L CB -0.307 41.754 42.059 0.003 0.000 0.896 14 L HN 0.026 nan 8.230 nan 0.000 0.432 15 K N -1.428 118.976 120.400 0.006 0.000 2.057 15 K HA -0.128 4.193 4.320 0.002 0.000 0.207 15 K C 1.959 178.560 176.600 0.002 0.000 1.049 15 K CA 1.477 57.767 56.287 0.004 0.000 0.931 15 K CB -0.392 32.113 32.500 0.007 0.000 0.714 15 K HN 0.190 nan 8.250 nan 0.000 0.440 16 V N 1.850 121.766 119.914 0.003 0.000 2.332 16 V HA -0.265 3.856 4.120 0.002 0.000 0.248 16 V C 2.138 178.231 176.094 -0.001 0.000 1.055 16 V CA 1.713 64.014 62.300 0.001 0.000 1.038 16 V CB -0.410 31.415 31.823 0.003 0.000 0.651 16 V HN 0.276 nan 8.190 nan 0.000 0.450 17 I N -0.265 120.304 120.570 -0.002 0.000 2.252 17 I HA -0.208 3.963 4.170 0.002 0.000 0.245 17 I C 2.457 178.570 176.117 -0.006 0.000 1.102 17 I CA 1.497 62.794 61.300 -0.005 0.000 1.385 17 I CB -0.454 37.542 38.000 -0.007 0.000 1.064 17 I HN 0.353 nan 8.210 nan 0.000 0.414 18 E N 0.927 121.124 120.200 -0.005 0.000 2.204 18 E HA -0.212 4.139 4.350 0.002 0.000 0.195 18 E C 1.731 178.328 176.600 -0.005 0.000 0.990 18 E CA 0.956 57.353 56.400 -0.006 0.000 0.821 18 E CB -0.037 29.661 29.700 -0.004 0.000 0.750 18 E HN 0.491 nan 8.360 nan 0.000 0.477 19 K N 0.274 120.672 120.400 -0.004 0.000 2.353 19 K HA 0.218 4.539 4.320 0.002 0.000 0.195 19 K C 0.535 177.132 176.600 -0.004 0.000 1.031 19 K CA -0.099 56.186 56.287 -0.003 0.000 1.079 19 K CB 0.727 33.226 32.500 -0.002 0.000 0.857 19 K HN -0.027 nan 8.250 nan 0.000 0.535 20 A N 1.994 124.811 122.820 -0.005 0.000 2.555 20 A HA -0.085 4.236 4.320 0.002 0.000 0.233 20 A C 0.308 177.888 177.584 -0.007 0.000 1.060 20 A CA 0.397 52.431 52.037 -0.006 0.000 0.759 20 A CB 0.173 19.169 19.000 -0.007 0.000 0.995 20 A HN 0.182 nan 8.150 nan 0.000 0.506 21 D N 0.027 120.422 120.400 -0.007 0.000 2.463 21 D HA 0.049 4.690 4.640 0.002 0.000 0.237 21 D C 0.379 176.673 176.300 -0.009 0.000 1.013 21 D CA 1.086 55.082 54.000 -0.007 0.000 0.910 21 D CB 0.065 40.862 40.800 -0.006 0.000 1.080 21 D HN 0.811 nan 8.370 nan 0.000 0.498 22 N N -0.606 118.088 118.700 -0.009 0.000 2.966 22 N HA 0.478 5.219 4.740 0.002 0.000 0.314 22 N C 0.460 175.962 175.510 -0.013 0.000 1.397 22 N CA -0.528 52.516 53.050 -0.011 0.000 0.776 22 N CB 1.095 39.576 38.487 -0.010 0.000 1.576 22 N HN -0.183 nan 8.380 nan 0.000 0.592 23 A N -0.591 122.220 122.820 -0.016 0.000 1.930 23 A HA 0.261 4.582 4.320 0.002 0.000 0.215 23 A C 2.119 179.694 177.584 -0.015 0.000 1.176 23 A CA 1.307 53.334 52.037 -0.018 0.000 0.632 23 A CB -1.512 17.474 19.000 -0.024 0.000 0.819 23 A HN 0.785 nan 8.150 nan 0.000 0.445 24 A N -0.031 122.782 122.820 -0.012 0.000 1.892 24 A HA -0.284 4.037 4.320 0.002 0.000 0.218 24 A C 2.124 179.704 177.584 -0.007 0.000 1.188 24 A CA 1.911 53.942 52.037 -0.010 0.000 0.631 24 A CB -0.668 18.327 19.000 -0.008 0.000 0.822 24 A HN 0.663 nan 8.150 nan 0.000 0.447 25 Q N -0.708 119.088 119.800 -0.007 0.000 2.046 25 Q HA -0.096 4.245 4.340 0.002 0.000 0.200 25 Q C 2.171 178.168 176.000 -0.005 0.000 0.975 25 Q CA 1.622 57.422 55.803 -0.005 0.000 0.836 25 Q CB -0.387 28.348 28.738 -0.005 0.000 0.896 25 Q HN 0.491 nan 8.270 nan 0.000 0.428 26 V N 1.457 121.367 119.914 -0.007 0.000 2.307 26 V HA -0.274 3.847 4.120 0.002 0.000 0.245 26 V C 2.310 178.401 176.094 -0.005 0.000 1.045 26 V CA 1.958 64.254 62.300 -0.007 0.000 1.024 26 V CB -0.564 31.252 31.823 -0.011 0.000 0.651 26 V HN 0.332 nan 8.190 nan 0.000 0.449 27 K N 0.503 120.900 120.400 -0.006 0.000 2.032 27 K HA -0.308 4.013 4.320 0.002 0.000 0.209 27 K C 1.955 178.556 176.600 0.000 0.000 1.048 27 K CA 2.432 58.716 56.287 -0.004 0.000 0.927 27 K CB -0.382 32.113 32.500 -0.008 0.000 0.712 27 K HN 0.610 nan 8.250 nan 0.000 0.441 28 D N -0.355 120.045 120.400 -0.001 0.000 2.117 28 D HA -0.158 4.483 4.640 0.002 0.000 0.197 28 D C 1.722 178.024 176.300 0.005 0.000 0.987 28 D CA 1.555 55.556 54.000 0.002 0.000 0.829 28 D CB -0.054 40.746 40.800 0.001 0.000 0.961 28 D HN 0.345 nan 8.370 nan 0.000 0.460 29 A N 0.172 122.994 122.820 0.004 0.000 1.877 29 A HA -0.078 4.243 4.320 0.002 0.000 0.216 29 A C 2.402 179.990 177.584 0.007 0.000 1.186 29 A CA 1.184 53.224 52.037 0.005 0.000 0.620 29 A CB -0.980 18.022 19.000 0.002 0.000 0.822 29 A HN 0.379 nan 8.150 nan 0.000 0.443 30 L N -0.571 120.657 121.223 0.008 0.000 2.083 30 L HA -0.172 4.169 4.340 0.002 0.000 0.209 30 L C 2.792 179.678 176.870 0.026 0.000 1.083 30 L CA 1.724 56.572 54.840 0.014 0.000 0.752 30 L CB -0.779 41.289 42.059 0.016 0.000 0.899 30 L HN 0.372 nan 8.230 nan 0.000 0.433 31 T N -0.510 114.057 114.554 0.022 0.000 2.708 31 T HA -0.207 4.144 4.350 0.002 0.000 0.266 31 T C 1.875 176.591 174.700 0.026 0.000 1.037 31 T CA 1.323 63.438 62.100 0.025 0.000 1.146 31 T CB -0.107 68.769 68.868 0.013 0.000 0.865 31 T HN 0.303 nan 8.240 nan 0.000 0.435 32 K N 0.606 121.017 120.400 0.018 0.000 2.147 32 K HA 0.070 4.391 4.320 0.002 0.000 0.205 32 K C 2.374 178.985 176.600 0.018 0.000 1.049 32 K CA 1.080 57.378 56.287 0.017 0.000 0.936 32 K CB -0.213 32.296 32.500 0.014 0.000 0.722 32 K HN 0.358 nan 8.250 nan 0.000 0.446 33 M N 0.308 119.917 119.600 0.015 0.000 2.132 33 M HA -0.131 4.350 4.480 0.002 0.000 0.263 33 M C 2.486 178.788 176.300 0.003 0.000 1.065 33 M CA 1.489 56.794 55.300 0.008 0.000 1.122 33 M CB -0.394 32.205 32.600 -0.001 0.000 1.365 33 M HN 0.208 nan 8.290 nan 0.000 0.411 34 A N 0.663 123.497 122.820 0.023 0.000 1.883 34 A HA -0.134 4.187 4.320 0.002 0.000 0.217 34 A C 2.383 179.991 177.584 0.040 0.000 1.186 34 A CA 2.181 54.244 52.037 0.044 0.000 0.624 34 A CB -1.057 18.039 19.000 0.159 0.000 0.822 34 A HN 0.506 nan 8.150 nan 0.000 0.444 35 A N -0.304 122.542 122.820 0.043 0.000 1.902 35 A HA 0.132 4.453 4.320 0.002 0.000 0.217 35 A C 2.521 180.114 177.584 0.015 0.000 1.181 35 A CA 2.298 54.356 52.037 0.036 0.000 0.623 35 A CB -1.044 17.974 19.000 0.030 0.000 0.818 35 A HN 1.117 nan 8.150 nan 0.000 0.443 36 A N -0.280 122.543 122.820 0.005 0.000 1.898 36 A HA 0.208 4.529 4.320 0.002 0.000 0.216 36 A C 2.503 180.058 177.584 -0.049 0.000 1.181 36 A CA 1.970 54.002 52.037 -0.008 0.000 0.620 36 A CB -0.993 18.013 19.000 0.010 0.000 0.819 36 A HN 1.044 nan 8.150 nan 0.000 0.442 37 A N 0.019 122.810 122.820 -0.049 0.000 1.877 37 A HA 0.127 4.448 4.320 0.002 0.000 0.216 37 A C 2.516 180.000 177.584 -0.166 0.000 1.186 37 A CA 2.190 54.163 52.037 -0.107 0.000 0.620 37 A CB -1.066 17.876 19.000 -0.096 0.000 0.822 37 A HN 1.070 nan 8.150 nan 0.000 0.443 38 A N -0.307 122.489 122.820 -0.040 0.000 1.902 38 A HA -0.207 4.114 4.320 0.002 0.000 0.217 38 A C 1.851 179.489 177.584 0.090 0.000 1.181 38 A CA 2.219 54.320 52.037 0.106 0.000 0.623 38 A CB -0.696 18.389 19.000 0.140 0.000 0.818 38 A HN 0.556 nan 8.150 nan 0.000 0.443 39 D N -0.606 119.794 120.400 -0.000 0.000 2.149 39 D HA 0.055 4.696 4.640 0.002 0.000 0.201 39 D C 1.979 178.227 176.300 -0.086 0.000 0.972 39 D CA 1.303 55.292 54.000 -0.018 0.000 0.835 39 D CB -0.144 40.648 40.800 -0.014 0.000 0.966 39 D HN 0.336 nan 8.370 nan 0.000 0.476 40 A N -0.160 122.517 122.820 -0.238 0.000 2.014 40 A HA -0.117 4.204 4.320 0.002 0.000 0.218 40 A C 1.950 179.126 177.584 -0.681 0.000 1.163 40 A CA 0.795 52.552 52.037 -0.467 0.000 0.652 40 A CB -1.219 17.353 19.000 -0.714 0.000 0.808 40 A HN 0.505 nan 8.150 nan 0.000 0.449 41 W N 2.023 122.828 121.300 -0.825 0.000 2.292 41 W HA -0.266 4.394 4.660 0.001 0.000 0.304 41 W C 2.095 178.545 176.519 -0.115 0.000 1.228 41 W CA 1.994 59.051 57.345 -0.481 0.000 1.241 41 W CB -0.586 28.768 29.460 -0.176 0.000 1.142 41 W HN 0.491 nan 8.180 nan 0.000 0.520 42 S N -1.172 114.580 115.700 0.087 0.000 2.572 42 S HA 0.574 5.045 4.470 0.002 0.000 0.228 42 S C 0.560 175.226 174.600 0.110 0.000 0.963 42 S CA -0.019 58.219 58.200 0.064 0.000 0.939 42 S CB -0.388 62.799 63.200 -0.023 0.000 0.804 42 S HN 0.203 nan 8.310 nan 0.000 0.480 43 A N 1.283 124.205 122.820 0.171 0.000 2.287 43 A HA 0.636 4.957 4.320 0.002 0.000 0.273 43 A C 0.183 177.889 177.584 0.204 0.000 1.091 43 A CA -0.328 51.817 52.037 0.181 0.000 0.817 43 A CB 0.295 19.414 19.000 0.199 0.000 1.069 43 A HN 0.339 nan 8.150 nan 0.000 0.492 44 T N 3.656 118.245 114.554 0.058 0.000 2.791 44 T HA 0.546 4.897 4.350 0.002 0.000 0.288 44 T C -2.553 172.066 174.700 -0.136 0.000 0.999 44 T CA -0.734 61.315 62.100 -0.086 0.000 0.952 44 T CB 1.169 70.001 68.868 -0.061 0.000 0.938 44 T HN 0.611 nan 8.240 nan 0.000 0.444 45 P HA 0.280 nan 4.420 nan 0.000 0.274 45 P C -2.302 174.920 177.300 -0.131 0.000 1.231 45 P CA -1.614 61.357 63.100 -0.214 0.000 0.790 45 P CB 0.957 32.421 31.700 -0.393 0.000 0.951 46 P HA -0.189 nan 4.420 nan 0.000 0.217 46 P C 1.077 178.358 177.300 -0.031 0.000 1.162 46 P CA 2.170 65.256 63.100 -0.024 0.000 0.901 46 P CB -0.140 31.563 31.700 0.004 0.000 0.793 47 K N -0.996 119.392 120.400 -0.019 0.000 2.574 47 K HA 0.034 4.355 4.320 0.002 0.000 0.193 47 K C 1.003 177.588 176.600 -0.025 0.000 1.035 47 K CA 0.579 56.867 56.287 0.002 0.000 0.982 47 K CB -0.233 32.300 32.500 0.056 0.000 0.795 47 K HN 0.267 nan 8.250 nan 0.000 0.491 48 L N -0.727 120.438 121.223 -0.096 0.000 3.298 48 L HA 0.139 4.480 4.340 0.002 0.000 0.296 48 L C 1.060 177.868 176.870 -0.102 0.000 1.237 48 L CA -0.031 54.736 54.840 -0.122 0.000 1.038 48 L CB 0.383 42.285 42.059 -0.261 0.000 1.423 48 L HN 0.075 nan 8.230 nan 0.000 0.605 49 E N 1.343 121.498 120.200 -0.075 0.000 2.204 49 E HA -0.234 4.117 4.350 0.002 0.000 0.195 49 E C 0.965 177.544 176.600 -0.036 0.000 0.990 49 E CA 1.685 58.053 56.400 -0.053 0.000 0.821 49 E CB 0.139 29.818 29.700 -0.035 0.000 0.750 49 E HN 0.590 nan 8.360 nan 0.000 0.477 50 D N -0.317 120.067 120.400 -0.028 0.000 2.339 50 D HA -0.011 4.630 4.640 0.002 0.000 0.217 50 D C 0.267 176.557 176.300 -0.017 0.000 1.050 50 D CA 0.084 54.074 54.000 -0.017 0.000 0.856 50 D CB 0.228 41.023 40.800 -0.009 0.000 0.922 50 D HN -0.212 nan 8.370 nan 0.000 0.518 51 K N 0.455 120.839 120.400 -0.027 0.000 2.098 51 K HA 0.290 4.611 4.320 0.002 0.000 0.257 51 K C 0.110 176.697 176.600 -0.021 0.000 0.999 51 K CA -0.557 55.717 56.287 -0.022 0.000 0.924 51 K CB 1.457 33.937 32.500 -0.032 0.000 1.028 51 K HN 0.093 nan 8.250 nan 0.000 0.466 52 S N 1.466 117.160 115.700 -0.011 0.000 2.562 52 S HA 0.116 4.587 4.470 0.002 0.000 0.281 52 S C -1.679 172.917 174.600 -0.007 0.000 1.333 52 S CA -1.022 57.174 58.200 -0.008 0.000 1.052 52 S CB 0.465 63.663 63.200 -0.003 0.000 0.884 52 S HN 0.219 nan 8.310 nan 0.000 0.506 53 P HA 0.005 nan 4.420 nan 0.000 0.225 53 P C 0.006 177.319 177.300 0.021 0.000 1.148 53 P CA 0.899 64.001 63.100 0.003 0.000 0.779 53 P CB 0.090 31.790 31.700 0.001 0.000 0.780 54 D N -1.802 118.606 120.400 0.014 0.000 2.363 54 D HA 0.035 4.676 4.640 0.002 0.000 0.214 54 D C 0.502 176.818 176.300 0.026 0.000 1.093 54 D CA 0.264 54.276 54.000 0.019 0.000 0.837 54 D CB -0.171 40.628 40.800 -0.003 0.000 0.948 54 D HN 0.181 nan 8.370 nan 0.000 0.507 55 S N 0.677 116.394 115.700 0.029 0.000 2.576 55 S HA 0.097 4.568 4.470 0.002 0.000 0.272 55 S C -1.662 172.984 174.600 0.075 0.000 1.352 55 S CA -0.803 57.419 58.200 0.035 0.000 1.021 55 S CB 1.306 64.519 63.200 0.022 0.000 0.887 55 S HN -0.169 nan 8.310 nan 0.000 0.542 56 P HA -0.037 nan 4.420 nan 0.000 0.218 56 P C 1.027 178.419 177.300 0.153 0.000 1.149 56 P CA 1.076 64.256 63.100 0.133 0.000 0.817 56 P CB 0.010 31.770 31.700 0.100 0.000 0.785 57 E N -1.028 119.234 120.200 0.103 0.000 2.031 57 E HA -0.145 4.206 4.350 0.002 0.000 0.193 57 E C 2.022 178.575 176.600 -0.079 0.000 0.994 57 E CA 1.323 57.755 56.400 0.054 0.000 0.800 57 E CB -0.792 28.927 29.700 0.031 0.000 0.752 57 E HN 0.088 nan 8.360 nan 0.000 0.447 58 M N -0.052 119.529 119.600 -0.030 0.000 2.213 58 M HA -0.122 4.359 4.480 0.002 0.000 0.263 58 M C 2.217 178.610 176.300 0.154 0.000 1.062 58 M CA 1.521 56.831 55.300 0.017 0.000 1.105 58 M CB -0.868 31.742 32.600 0.018 0.000 1.385 58 M HN 0.240 nan 8.290 nan 0.000 0.417 59 H N -0.088 119.029 119.070 0.079 0.000 2.389 59 H HA -0.139 4.418 4.556 0.002 0.000 0.299 59 H C 1.670 177.095 175.328 0.162 0.000 1.081 59 H CA 2.338 58.449 56.048 0.105 0.000 1.345 59 H CB -0.220 29.572 29.762 0.051 0.000 1.393 59 H HN 0.354 nan 8.280 nan 0.000 0.520 60 D N -0.901 119.483 120.400 -0.027 0.000 2.149 60 D HA -0.163 4.478 4.640 0.002 0.000 0.201 60 D C 2.013 178.391 176.300 0.131 0.000 0.972 60 D CA 0.840 54.851 54.000 0.018 0.000 0.835 60 D CB -0.466 40.458 40.800 0.207 0.000 0.966 60 D HN 0.360 nan 8.370 nan 0.000 0.476 61 F N 1.371 121.248 119.950 -0.121 0.000 2.069 61 F HA -0.067 4.461 4.527 0.001 0.000 0.298 61 F C 2.264 178.115 175.800 0.084 0.000 1.113 61 F CA 1.550 59.465 58.000 -0.141 0.000 1.214 61 F CB -0.152 38.675 39.000 -0.289 0.000 0.978 61 F HN -0.143 nan 8.300 nan 0.000 0.474 62 R N -1.089 119.587 120.500 0.293 0.000 2.120 62 R HA -0.197 4.144 4.340 0.002 0.000 0.234 62 R C 2.438 178.962 176.300 0.373 0.000 1.123 62 R CA 1.300 57.677 56.100 0.461 0.000 0.975 62 R CB -0.904 29.666 30.300 0.450 0.000 0.866 62 R HN 0.494 nan 8.270 nan 0.000 0.446 63 H N 0.141 119.243 119.070 0.053 0.000 2.353 63 H HA -0.073 4.484 4.556 0.002 0.000 0.300 63 H C 1.929 177.296 175.328 0.064 0.000 1.090 63 H CA 1.693 57.766 56.048 0.041 0.000 1.327 63 H CB 0.019 29.684 29.762 -0.161 0.000 1.383 63 H HN 0.281 nan 8.280 nan 0.000 0.508 64 G N 0.015 108.743 108.800 -0.119 0.000 2.446 64 G HA2 -0.269 3.692 3.960 0.002 0.000 0.217 64 G HA3 -0.269 3.692 3.960 0.002 0.000 0.217 64 G C 1.586 176.197 174.900 -0.481 0.000 1.168 64 G CA 0.794 45.695 45.100 -0.331 0.000 0.771 64 G HN 0.395 nan 8.290 nan 0.000 0.551 65 F N -1.199 118.514 119.950 -0.395 0.000 2.234 65 F HA 0.075 4.604 4.527 0.003 0.000 0.299 65 F C 2.359 177.671 175.800 -0.813 0.000 1.087 65 F CA 0.689 58.342 58.000 -0.578 0.000 1.340 65 F CB -0.196 38.436 39.000 -0.613 0.000 1.031 65 F HN 0.284 nan 8.300 nan 0.000 0.500 66 W N 1.502 122.348 121.300 -0.756 0.000 2.338 66 W HA -0.206 4.455 4.660 0.001 0.000 0.304 66 W C 2.000 178.185 176.519 -0.557 0.000 1.212 66 W CA 1.762 58.648 57.345 -0.765 0.000 1.264 66 W CB -0.473 28.807 29.460 -0.299 0.000 1.142 66 W HN -0.023 nan 8.180 nan 0.000 0.512 67 I N 0.077 120.343 120.570 -0.507 0.000 2.142 67 I HA -0.310 3.861 4.170 0.002 0.000 0.240 67 I C 2.432 178.226 176.117 -0.538 0.000 1.078 67 I CA 1.402 62.348 61.300 -0.590 0.000 1.343 67 I CB -1.047 36.742 38.000 -0.351 0.000 1.046 67 I HN 0.043 nan 8.210 nan 0.000 0.405 68 L N 1.046 122.006 121.223 -0.437 0.000 2.013 68 L HA -0.231 4.110 4.340 0.002 0.000 0.212 68 L C 2.352 178.976 176.870 -0.410 0.000 1.073 68 L CA 1.900 56.528 54.840 -0.353 0.000 0.753 68 L CB -0.405 41.495 42.059 -0.264 0.000 0.890 68 L HN 0.117 nan 8.230 nan 0.000 0.432 69 I N -0.834 119.407 120.570 -0.548 0.000 2.163 69 I HA -0.269 3.902 4.170 0.002 0.000 0.243 69 I C 2.485 178.139 176.117 -0.773 0.000 1.085 69 I CA 1.479 62.369 61.300 -0.682 0.000 1.347 69 I CB -1.107 36.417 38.000 -0.794 0.000 1.044 69 I HN 0.427 nan 8.210 nan 0.000 0.408 70 G N -0.233 108.124 108.800 -0.738 0.000 2.440 70 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 70 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 70 G C 1.577 176.253 174.900 -0.374 0.000 1.154 70 G CA 0.567 45.319 45.100 -0.579 0.000 0.767 70 G HN 0.419 nan 8.290 nan 0.000 0.552 71 Q N -0.440 119.146 119.800 -0.356 0.000 2.119 71 Q HA 0.049 4.390 4.340 0.002 0.000 0.201 71 Q C 2.583 178.487 176.000 -0.160 0.000 0.972 71 Q CA 0.790 56.459 55.803 -0.224 0.000 0.847 71 Q CB -0.118 28.493 28.738 -0.210 0.000 0.903 71 Q HN 0.553 nan 8.270 nan 0.000 0.433 72 I N -0.428 120.024 120.570 -0.196 0.000 2.286 72 I HA -0.259 3.912 4.170 0.002 0.000 0.245 72 I C 1.912 178.043 176.117 0.023 0.000 1.104 72 I CA 1.185 62.428 61.300 -0.096 0.000 1.397 72 I CB -0.257 37.679 38.000 -0.107 0.000 1.072 72 I HN 0.275 nan 8.210 nan 0.000 0.417 73 H N 0.218 119.227 119.070 -0.103 0.000 2.387 73 H HA -0.171 4.386 4.556 0.001 0.000 0.299 73 H C 1.652 176.955 175.328 -0.041 0.000 1.090 73 H CA 1.050 57.055 56.048 -0.072 0.000 1.332 73 H CB 0.075 29.778 29.762 -0.098 0.000 1.386 73 H HN 0.316 nan 8.280 nan 0.000 0.516 74 D N 0.525 120.960 120.400 0.058 0.000 2.117 74 D HA -0.088 4.553 4.640 0.002 0.000 0.198 74 D C 2.328 178.669 176.300 0.069 0.000 0.982 74 D CA 1.036 55.063 54.000 0.046 0.000 0.828 74 D CB -0.381 40.410 40.800 -0.015 0.000 0.967 74 D HN 0.367 nan 8.370 nan 0.000 0.464 75 A N 0.834 123.670 122.820 0.027 0.000 1.902 75 A HA -0.152 4.169 4.320 0.002 0.000 0.217 75 A C 2.116 179.720 177.584 0.032 0.000 1.181 75 A CA 0.984 53.030 52.037 0.015 0.000 0.623 75 A CB -0.712 18.282 19.000 -0.010 0.000 0.818 75 A HN 0.235 nan 8.150 nan 0.000 0.443 76 L N -0.772 120.483 121.223 0.054 0.000 2.083 76 L HA -0.161 4.180 4.340 0.002 0.000 0.209 76 L C 2.247 179.156 176.870 0.064 0.000 1.083 76 L CA 2.718 57.589 54.840 0.051 0.000 0.752 76 L CB -0.959 41.136 42.059 0.061 0.000 0.899 76 L HN 0.634 nan 8.230 nan 0.000 0.433 77 H N -0.963 118.099 119.070 -0.012 0.000 2.357 77 H HA -0.102 4.455 4.556 0.001 0.000 0.301 77 H C 2.133 177.451 175.328 -0.016 0.000 1.082 77 H CA 2.108 58.145 56.048 -0.018 0.000 1.342 77 H CB -0.185 29.567 29.762 -0.017 0.000 1.389 77 H HN 0.356 nan 8.280 nan 0.000 0.511 78 L N -0.360 120.840 121.223 -0.039 0.000 2.042 78 L HA -0.197 4.144 4.340 0.002 0.000 0.210 78 L C 2.780 179.589 176.870 -0.101 0.000 1.076 78 L CA 1.157 55.940 54.840 -0.095 0.000 0.749 78 L CB -0.622 41.420 42.059 -0.028 0.000 0.893 78 L HN 0.435 nan 8.230 nan 0.000 0.432 79 A N 0.069 122.853 122.820 -0.060 0.000 1.873 79 A HA -0.227 4.094 4.320 0.002 0.000 0.215 79 A C 1.962 179.505 177.584 -0.068 0.000 1.186 79 A CA 1.966 53.973 52.037 -0.050 0.000 0.616 79 A CB -0.839 18.146 19.000 -0.024 0.000 0.823 79 A HN 0.526 nan 8.150 nan 0.000 0.442 80 N N -0.245 118.407 118.700 -0.080 0.000 2.519 80 N HA -0.119 4.622 4.740 0.002 0.000 0.186 80 N C 0.649 176.087 175.510 -0.120 0.000 1.062 80 N CA 0.872 53.873 53.050 -0.081 0.000 0.910 80 N CB -0.056 38.399 38.487 -0.053 0.000 0.958 80 N HN 0.621 nan 8.380 nan 0.000 0.445 81 E N -0.364 119.733 120.200 -0.171 0.000 2.451 81 E HA 0.119 4.470 4.350 0.002 0.000 0.194 81 E C 0.788 177.329 176.600 -0.097 0.000 1.027 81 E CA -0.242 56.062 56.400 -0.160 0.000 0.914 81 E CB 0.602 30.160 29.700 -0.237 0.000 1.054 81 E HN 0.320 nan 8.360 nan 0.000 0.461 82 G N 2.675 111.430 108.800 -0.075 0.000 2.180 82 G HA2 -0.355 3.606 3.960 0.002 0.000 0.263 82 G HA3 -0.355 3.606 3.960 0.002 0.000 0.263 82 G C 0.218 175.089 174.900 -0.049 0.000 0.989 82 G CA 0.389 45.458 45.100 -0.052 0.000 0.692 82 G HN 0.239 nan 8.290 nan 0.000 0.526 83 K N 0.801 121.165 120.400 -0.061 0.000 2.307 83 K HA 0.440 4.761 4.320 0.002 0.000 0.240 83 K C 1.678 178.255 176.600 -0.038 0.000 1.214 83 K CA -0.293 55.965 56.287 -0.049 0.000 1.149 83 K CB 0.989 33.454 32.500 -0.058 0.000 1.668 83 K HN 0.143 nan 8.250 nan 0.000 0.314 84 V N 1.305 121.201 119.914 -0.030 0.000 2.255 84 V HA -0.320 3.801 4.120 0.002 0.000 0.247 84 V C 2.381 178.463 176.094 -0.020 0.000 1.051 84 V CA 1.878 64.164 62.300 -0.024 0.000 1.018 84 V CB -0.360 31.451 31.823 -0.020 0.000 0.641 84 V HN 0.557 nan 8.190 nan 0.000 0.445 85 K N 0.348 120.736 120.400 -0.019 0.000 2.103 85 K HA -0.219 4.102 4.320 0.002 0.000 0.207 85 K C 2.037 178.627 176.600 -0.017 0.000 1.048 85 K CA 1.893 58.170 56.287 -0.016 0.000 0.930 85 K CB -0.279 32.212 32.500 -0.015 0.000 0.716 85 K HN 0.572 nan 8.250 nan 0.000 0.444 86 E N -0.779 119.409 120.200 -0.020 0.000 2.046 86 E HA -0.097 4.254 4.350 0.002 0.000 0.190 86 E C 1.928 178.517 176.600 -0.019 0.000 0.982 86 E CA 0.921 57.309 56.400 -0.019 0.000 0.800 86 E CB -0.159 29.529 29.700 -0.021 0.000 0.756 86 E HN 0.442 nan 8.360 nan 0.000 0.449 87 A N 1.004 123.811 122.820 -0.021 0.000 1.908 87 A HA -0.282 4.039 4.320 0.002 0.000 0.218 87 A C 2.016 179.590 177.584 -0.018 0.000 1.181 87 A CA 1.567 53.592 52.037 -0.018 0.000 0.627 87 A CB -0.481 18.507 19.000 -0.020 0.000 0.818 87 A HN 0.208 nan 8.150 nan 0.000 0.445 88 Q N -0.907 118.882 119.800 -0.017 0.000 2.119 88 Q HA -0.028 4.313 4.340 0.002 0.000 0.201 88 Q C 2.370 178.360 176.000 -0.018 0.000 0.972 88 Q CA 1.182 56.975 55.803 -0.017 0.000 0.847 88 Q CB -0.337 28.392 28.738 -0.014 0.000 0.903 88 Q HN 0.693 nan 8.270 nan 0.000 0.433 89 A N 0.832 123.641 122.820 -0.018 0.000 1.969 89 A HA -0.061 4.260 4.320 0.002 0.000 0.218 89 A C 2.202 179.772 177.584 -0.023 0.000 1.169 89 A CA 1.429 53.454 52.037 -0.019 0.000 0.635 89 A CB -0.521 18.469 19.000 -0.017 0.000 0.810 89 A HN 0.383 nan 8.150 nan 0.000 0.445 90 A N -0.191 122.614 122.820 -0.024 0.000 1.897 90 A HA 0.280 4.601 4.320 0.002 0.000 0.215 90 A C 2.466 180.027 177.584 -0.038 0.000 1.181 90 A CA 1.670 53.689 52.037 -0.031 0.000 0.620 90 A CB -0.890 18.095 19.000 -0.025 0.000 0.821 90 A HN 0.942 nan 8.150 nan 0.000 0.443 91 A N -0.187 122.614 122.820 -0.032 0.000 1.898 91 A HA -0.130 4.191 4.320 0.002 0.000 0.216 91 A C 1.954 179.516 177.584 -0.036 0.000 1.181 91 A CA 2.088 54.104 52.037 -0.034 0.000 0.620 91 A CB -0.449 18.536 19.000 -0.025 0.000 0.819 91 A HN 0.510 nan 8.150 nan 0.000 0.442 92 E N 0.002 120.184 120.200 -0.030 0.000 2.110 92 E HA -0.236 4.115 4.350 0.002 0.000 0.193 92 E C 2.135 178.714 176.600 -0.036 0.000 0.988 92 E CA 1.751 58.134 56.400 -0.028 0.000 0.804 92 E CB -0.333 29.354 29.700 -0.022 0.000 0.745 92 E HN 0.729 nan 8.360 nan 0.000 0.458 93 Q N 0.286 120.062 119.800 -0.040 0.000 2.119 93 Q HA -0.108 4.233 4.340 0.002 0.000 0.201 93 Q C 2.190 178.153 176.000 -0.062 0.000 0.972 93 Q CA 1.500 57.275 55.803 -0.046 0.000 0.847 93 Q CB -0.307 28.405 28.738 -0.044 0.000 0.903 93 Q HN 0.545 nan 8.270 nan 0.000 0.433 94 L N -1.247 119.933 121.223 -0.073 0.000 2.551 94 L HA -0.010 4.331 4.340 0.002 0.000 0.228 94 L C 1.444 178.254 176.870 -0.101 0.000 1.153 94 L CA 1.032 55.813 54.840 -0.098 0.000 0.851 94 L CB -0.337 41.657 42.059 -0.109 0.000 0.959 94 L HN 0.105 nan 8.230 nan 0.000 0.451 95 K N 0.022 120.376 120.400 -0.077 0.000 2.147 95 K HA -0.179 4.141 4.320 0.002 0.000 0.205 95 K C 2.196 178.740 176.600 -0.094 0.000 1.049 95 K CA 1.593 57.836 56.287 -0.074 0.000 0.936 95 K CB -0.364 32.110 32.500 -0.045 0.000 0.722 95 K HN 0.526 nan 8.250 nan 0.000 0.446 96 C N 1.114 120.363 119.300 -0.086 0.000 2.422 96 C HA -0.097 4.364 4.460 0.002 0.000 0.279 96 C C 2.582 177.498 174.990 -0.123 0.000 1.305 96 C CA 1.203 60.169 59.018 -0.087 0.000 1.757 96 C CB -0.895 26.805 27.740 -0.067 0.000 1.962 96 C HN 0.456 nan 8.230 nan 0.000 0.499 97 T N 0.072 114.539 114.554 -0.146 0.000 2.737 97 T HA -0.164 4.187 4.350 0.002 0.000 0.265 97 T C 1.824 176.364 174.700 -0.266 0.000 1.038 97 T CA 1.974 63.960 62.100 -0.189 0.000 1.144 97 T CB -0.565 68.180 68.868 -0.205 0.000 0.866 97 T HN 0.706 nan 8.240 nan 0.000 0.434 98 C N 1.909 121.039 119.300 -0.283 0.000 2.393 98 C HA -0.136 4.325 4.460 0.002 0.000 0.276 98 C C 2.624 177.246 174.990 -0.614 0.000 1.215 98 C CA 0.774 59.521 59.018 -0.452 0.000 1.743 98 C CB -1.651 25.908 27.740 -0.301 0.000 2.044 98 C HN 0.653 nan 8.230 nan 0.000 0.464 99 N N 1.343 119.857 118.700 -0.311 0.000 2.104 99 N HA -0.114 4.627 4.740 0.002 0.000 0.190 99 N C 1.894 177.322 175.510 -0.137 0.000 1.024 99 N CA 1.327 54.278 53.050 -0.165 0.000 0.853 99 N CB -0.266 38.181 38.487 -0.068 0.000 1.008 99 N HN 0.569 nan 8.380 nan 0.000 0.424 100 A N 0.457 123.186 122.820 -0.153 0.000 1.902 100 A HA -0.195 4.126 4.320 0.002 0.000 0.217 100 A C 2.497 180.006 177.584 -0.125 0.000 1.181 100 A CA 1.257 53.224 52.037 -0.118 0.000 0.623 100 A CB -1.173 17.767 19.000 -0.102 0.000 0.818 100 A HN 0.571 nan 8.150 nan 0.000 0.443 101 C N -0.797 118.404 119.300 -0.165 0.000 2.457 101 C HA -0.056 4.405 4.460 0.002 0.000 0.278 101 C C 2.514 177.555 174.990 0.084 0.000 1.309 101 C CA 1.199 60.186 59.018 -0.052 0.000 1.735 101 C CB -1.652 25.971 27.740 -0.194 0.000 1.992 101 C HN 0.738 nan 8.230 nan 0.000 0.493 102 H N -0.569 118.501 119.070 -0.001 0.000 2.353 102 H HA -0.186 4.371 4.556 0.001 0.000 0.300 102 H C 2.299 177.618 175.328 -0.015 0.000 1.090 102 H CA 1.764 57.827 56.048 0.026 0.000 1.327 102 H CB -0.128 29.641 29.762 0.011 0.000 1.383 102 H HN 0.438 nan 8.280 nan 0.000 0.508 103 Q N 1.603 121.443 119.800 0.067 0.000 2.096 103 Q HA -0.145 4.196 4.340 0.002 0.000 0.204 103 Q C 1.716 177.652 176.000 -0.107 0.000 0.982 103 Q CA 1.728 57.519 55.803 -0.019 0.000 0.850 103 Q CB 0.105 28.815 28.738 -0.047 0.000 0.901 103 Q HN 0.367 nan 8.270 nan 0.000 0.422 104 K N -1.772 118.475 120.400 -0.255 0.000 2.211 104 K HA -0.019 4.302 4.320 0.002 0.000 0.201 104 K C 0.926 177.178 176.600 -0.580 0.000 1.052 104 K CA 1.081 57.016 56.287 -0.587 0.000 0.973 104 K CB 0.276 32.089 32.500 -1.144 0.000 0.766 104 K HN 0.323 nan 8.250 nan 0.000 0.466 105 Y N -0.448 119.926 120.300 0.124 0.000 2.563 105 Y HA 0.221 4.772 4.550 0.002 0.000 0.250 105 Y C 0.874 176.846 175.900 0.119 0.000 1.126 105 Y CA -0.857 57.319 58.100 0.127 0.000 1.231 105 Y CB 0.756 39.352 38.460 0.226 0.000 1.288 105 Y HN -0.127 nan 8.280 nan 0.000 0.537 106 R N 0.000 120.633 120.500 0.221 0.000 2.786 106 R HA 0.000 4.341 4.340 0.002 0.000 0.208 106 R CA 0.000 56.186 56.100 0.144 0.000 0.921 106 R CB 0.000 30.344 30.300 0.073 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535