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 2zgd_1_A DATA FIRST_RESID 5 DATA SEQUENCE HHHHHSSGXX XXXXXXXSDL GKKLLEAARA GQDDEVRILM ANGADVAAKD DATA SEQUENCE KNGSTPLHLA ARNGHLEVVK LLLEAGADVX AQDKFGKTAF DISIDNGNED DATA SEQUENCE LAEILQ 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.308 175.328 -0.033 0.000 0.993 5 H CA 0.000 56.054 56.048 0.010 0.000 1.023 5 H CB 0.000 nan 29.762 nan 0.000 1.292 6 H N 0.056 119.097 119.070 -0.049 0.000 2.913 6 H HA 0.394 4.957 4.556 0.011 0.000 0.365 6 H C 0.430 175.597 175.328 -0.269 0.000 1.155 6 H CA 0.907 56.893 56.048 -0.104 0.000 1.417 6 H CB -0.530 29.193 29.762 -0.066 0.000 1.386 6 H HN 0.923 nan 8.280 nan 0.000 0.614 7 H N 1.003 119.826 119.070 -0.411 0.000 2.690 7 H HA 0.170 4.726 4.556 0.000 0.000 0.365 7 H C -0.398 174.493 175.328 -0.728 0.000 1.142 7 H CA -0.092 55.581 56.048 -0.625 0.000 1.417 7 H CB 0.561 30.078 29.762 -0.408 0.000 1.446 7 H HN 0.773 nan 8.280 nan 0.000 0.599 8 H N 2.471 121.318 119.070 -0.371 0.000 2.792 8 H HA 0.242 4.802 4.556 0.006 0.000 0.298 8 H C -0.168 174.922 175.328 -0.396 0.000 1.042 8 H CA -0.484 55.398 56.048 -0.277 0.000 1.300 8 H CB 0.273 29.948 29.762 -0.144 0.000 1.431 8 H HN 0.592 nan 8.280 nan 0.000 0.496 9 H N 0.529 119.665 119.070 0.110 0.000 2.754 9 H HA 0.430 4.995 4.556 0.015 0.000 0.352 9 H C -0.061 175.301 175.328 0.056 0.000 1.213 9 H CA -1.099 54.984 56.048 0.058 0.000 1.244 9 H CB 1.910 31.693 29.762 0.035 0.000 1.843 9 H HN 0.370 nan 8.280 nan 0.000 0.587 10 S N 0.357 116.168 115.700 0.185 0.000 2.399 10 S HA 0.170 4.646 4.470 0.011 0.000 0.198 10 S C 0.265 174.923 174.600 0.096 0.000 1.294 10 S CA -0.317 57.953 58.200 0.117 0.000 1.237 10 S CB 0.299 63.559 63.200 0.100 0.000 1.286 10 S HN 0.478 nan 8.310 nan 0.000 0.404 11 S N 0.780 116.533 115.700 0.088 0.000 2.666 11 S HA 0.292 4.768 4.470 0.011 0.000 0.239 11 S C 1.227 175.857 174.600 0.050 0.000 1.031 11 S CA -0.337 57.900 58.200 0.061 0.000 1.015 11 S CB 0.649 63.872 63.200 0.037 0.000 0.981 11 S HN 0.678 nan 8.310 nan 0.000 0.547 23 D N 1.768 122.171 120.400 0.006 0.000 2.274 23 D HA 0.384 5.030 4.640 0.011 0.000 0.256 23 D C 1.214 177.518 176.300 0.006 0.000 1.274 23 D CA -0.222 53.782 54.000 0.006 0.000 0.998 23 D CB -0.199 40.605 40.800 0.006 0.000 1.139 23 D HN 0.371 nan 8.370 nan 0.000 0.540 24 L N -0.742 120.485 121.223 0.006 0.000 2.131 24 L HA -0.012 4.335 4.340 0.011 0.000 0.210 24 L C 2.516 179.392 176.870 0.009 0.000 1.092 24 L CA 1.485 56.329 54.840 0.006 0.000 0.759 24 L CB -0.862 41.200 42.059 0.006 0.000 0.903 24 L HN 0.652 nan 8.230 nan 0.000 0.435 25 G N 0.237 109.043 108.800 0.010 0.000 2.459 25 G HA2 -0.232 3.734 3.960 0.011 0.000 0.217 25 G HA3 -0.232 3.734 3.960 0.011 0.000 0.217 25 G C 1.662 176.571 174.900 0.015 0.000 1.183 25 G CA 0.415 45.523 45.100 0.013 0.000 0.776 25 G HN 0.171 nan 8.290 nan 0.000 0.552 26 K N 0.782 121.190 120.400 0.013 0.000 2.103 26 K HA -0.064 4.262 4.320 0.011 0.000 0.207 26 K C 2.420 179.028 176.600 0.014 0.000 1.048 26 K CA 1.101 57.397 56.287 0.014 0.000 0.930 26 K CB -0.285 32.222 32.500 0.011 0.000 0.716 26 K HN 0.324 nan 8.250 nan 0.000 0.444 27 K N 0.569 120.975 120.400 0.011 0.000 2.097 27 K HA -0.088 4.239 4.320 0.011 0.000 0.205 27 K C 2.112 178.718 176.600 0.010 0.000 1.050 27 K CA 0.592 56.885 56.287 0.009 0.000 0.938 27 K CB -0.157 32.346 32.500 0.006 0.000 0.718 27 K HN -0.036 nan 8.250 nan 0.000 0.442 28 L N 1.356 122.587 121.223 0.012 0.000 2.093 28 L HA -0.088 4.259 4.340 0.011 0.000 0.208 28 L C 1.784 178.667 176.870 0.022 0.000 1.085 28 L CA 1.402 56.251 54.840 0.014 0.000 0.755 28 L CB -0.264 41.804 42.059 0.015 0.000 0.904 28 L HN 0.104 nan 8.230 nan 0.000 0.435 29 L N -0.448 120.790 121.223 0.026 0.000 2.046 29 L HA -0.195 4.152 4.340 0.011 0.000 0.208 29 L C 2.701 179.594 176.870 0.037 0.000 1.077 29 L CA 1.640 56.502 54.840 0.037 0.000 0.747 29 L CB -0.707 41.373 42.059 0.035 0.000 0.896 29 L HN 0.405 nan 8.230 nan 0.000 0.432 30 E N 0.533 120.749 120.200 0.027 0.000 2.072 30 E HA -0.214 4.142 4.350 0.011 0.000 0.191 30 E C 2.154 178.764 176.600 0.017 0.000 0.985 30 E CA 1.359 57.774 56.400 0.025 0.000 0.801 30 E CB 0.090 29.800 29.700 0.017 0.000 0.750 30 E HN 0.423 nan 8.360 nan 0.000 0.452 31 A N 1.332 124.155 122.820 0.006 0.000 1.902 31 A HA -0.079 4.247 4.320 0.011 0.000 0.217 31 A C 2.432 180.004 177.584 -0.020 0.000 1.181 31 A CA 2.141 54.170 52.037 -0.013 0.000 0.623 31 A CB -0.684 18.309 19.000 -0.013 0.000 0.818 31 A HN 0.367 nan 8.150 nan 0.000 0.443 32 A N -0.312 122.515 122.820 0.012 0.000 1.873 32 A HA -0.141 4.185 4.320 0.011 0.000 0.215 32 A C 2.252 179.894 177.584 0.097 0.000 1.186 32 A CA 1.668 53.728 52.037 0.038 0.000 0.616 32 A CB -0.517 18.516 19.000 0.053 0.000 0.823 32 A HN 0.556 nan 8.150 nan 0.000 0.442 33 R N -0.258 120.302 120.500 0.101 0.000 2.105 33 R HA -0.103 4.244 4.340 0.011 0.000 0.239 33 R C 1.888 178.305 176.300 0.194 0.000 1.135 33 R CA 1.479 57.672 56.100 0.154 0.000 0.967 33 R CB -0.315 30.045 30.300 0.101 0.000 0.861 33 R HN 0.421 nan 8.270 nan 0.000 0.442 34 A N -0.368 122.479 122.820 0.045 0.000 2.251 34 A HA 0.226 4.552 4.320 0.011 0.000 0.209 34 A C 1.233 178.568 177.584 -0.415 0.000 1.187 34 A CA 0.612 52.623 52.037 -0.044 0.000 0.823 34 A CB -0.077 18.904 19.000 -0.031 0.000 0.846 34 A HN 0.571 nan 8.150 nan 0.000 0.486 35 G N -0.531 107.846 108.800 -0.705 0.000 2.221 35 G HA2 -0.266 3.700 3.960 0.011 0.000 0.265 35 G HA3 -0.266 3.700 3.960 0.011 0.000 0.265 35 G C -0.056 174.614 174.900 -0.384 0.000 1.041 35 G CA 0.364 44.866 45.100 -0.995 0.000 0.807 35 G HN 0.636 nan 8.290 nan 0.000 0.502 36 Q N 0.736 120.407 119.800 -0.216 0.000 2.571 36 Q HA 0.235 4.582 4.340 0.011 0.000 0.222 36 Q C 1.467 177.421 176.000 -0.077 0.000 1.167 36 Q CA -0.005 55.727 55.803 -0.117 0.000 0.966 36 Q CB 0.521 29.211 28.738 -0.080 0.000 1.274 36 Q HN 0.668 nan 8.270 nan 0.000 0.552 37 D N 1.969 122.328 120.400 -0.068 0.000 2.123 37 D HA -0.258 4.389 4.640 0.011 0.000 0.196 37 D C 0.424 176.709 176.300 -0.026 0.000 0.992 37 D CA 1.251 55.228 54.000 -0.039 0.000 0.833 37 D CB 0.203 40.986 40.800 -0.028 0.000 0.954 37 D HN 0.391 nan 8.370 nan 0.000 0.455 38 D N 1.122 121.506 120.400 -0.025 0.000 2.144 38 D HA -0.125 4.522 4.640 0.011 0.000 0.199 38 D C 2.038 178.328 176.300 -0.016 0.000 0.984 38 D CA 0.766 54.756 54.000 -0.017 0.000 0.834 38 D CB -0.189 40.601 40.800 -0.016 0.000 0.955 38 D HN 0.477 nan 8.370 nan 0.000 0.465 39 E N 0.361 120.549 120.200 -0.020 0.000 2.077 39 E HA -0.120 4.236 4.350 0.011 0.000 0.193 39 E C 2.322 178.914 176.600 -0.012 0.000 0.989 39 E CA 0.530 56.920 56.400 -0.016 0.000 0.800 39 E CB 0.159 29.847 29.700 -0.020 0.000 0.746 39 E HN 0.048 nan 8.360 nan 0.000 0.452 40 V N 1.095 121.000 119.914 -0.015 0.000 2.343 40 V HA -0.272 3.854 4.120 0.011 0.000 0.247 40 V C 2.266 178.357 176.094 -0.005 0.000 1.051 40 V CA 1.734 64.028 62.300 -0.009 0.000 1.036 40 V CB -0.430 31.387 31.823 -0.010 0.000 0.654 40 V HN 0.215 nan 8.190 nan 0.000 0.451 41 R N -0.328 120.167 120.500 -0.007 0.000 2.080 41 R HA -0.146 4.200 4.340 0.011 0.000 0.236 41 R C 2.274 178.572 176.300 -0.003 0.000 1.137 41 R CA 1.985 58.082 56.100 -0.004 0.000 0.943 41 R CB -0.529 29.768 30.300 -0.005 0.000 0.846 41 R HN 0.421 nan 8.270 nan 0.000 0.431 42 I N 1.010 121.577 120.570 -0.004 0.000 2.163 42 I HA -0.328 3.849 4.170 0.011 0.000 0.243 42 I C 2.356 178.472 176.117 -0.002 0.000 1.085 42 I CA 1.451 62.749 61.300 -0.003 0.000 1.347 42 I CB -0.335 37.662 38.000 -0.004 0.000 1.044 42 I HN 0.165 nan 8.210 nan 0.000 0.408 43 L N -0.350 120.872 121.223 -0.002 0.000 2.046 43 L HA -0.243 4.103 4.340 0.011 0.000 0.208 43 L C 2.666 179.538 176.870 0.002 0.000 1.077 43 L CA 1.485 56.325 54.840 0.000 0.000 0.747 43 L CB -0.442 41.618 42.059 0.001 0.000 0.896 43 L HN 0.281 nan 8.230 nan 0.000 0.432 44 M N -0.834 118.767 119.600 0.002 0.000 2.175 44 M HA -0.147 4.340 4.480 0.011 0.000 0.264 44 M C 2.557 178.858 176.300 0.002 0.000 1.063 44 M CA 1.635 56.937 55.300 0.003 0.000 1.119 44 M CB -0.547 32.055 32.600 0.003 0.000 1.377 44 M HN 0.311 nan 8.290 nan 0.000 0.415 45 A N 0.955 123.775 122.820 0.001 0.000 1.940 45 A HA -0.174 4.152 4.320 0.011 0.000 0.219 45 A C 1.506 179.091 177.584 0.001 0.000 1.176 45 A CA 1.970 54.008 52.037 0.001 0.000 0.631 45 A CB -0.966 18.034 19.000 -0.000 0.000 0.814 45 A HN 0.542 nan 8.150 nan 0.000 0.446 46 N N -0.837 117.864 118.700 0.001 0.000 2.413 46 N HA 0.344 5.090 4.740 0.011 0.000 0.207 46 N C 0.847 176.358 175.510 0.002 0.000 1.206 46 N CA 0.926 53.977 53.050 0.001 0.000 0.832 46 N CB 0.316 38.803 38.487 0.001 0.000 1.037 46 N HN 0.624 nan 8.380 nan 0.000 0.467 47 G N -0.891 107.911 108.800 0.003 0.000 2.157 47 G HA2 -0.266 3.700 3.960 0.011 0.000 0.248 47 G HA3 -0.266 3.700 3.960 0.011 0.000 0.248 47 G C 0.288 175.190 174.900 0.005 0.000 0.979 47 G CA -0.046 45.056 45.100 0.003 0.000 0.650 47 G HN 0.566 nan 8.290 nan 0.000 0.529 48 A N 0.157 122.980 122.820 0.005 0.000 2.511 48 A HA 0.460 4.786 4.320 0.011 0.000 0.242 48 A C 0.431 178.020 177.584 0.008 0.000 1.069 48 A CA 0.780 52.821 52.037 0.007 0.000 0.763 48 A CB 0.318 19.322 19.000 0.007 0.000 1.001 48 A HN 0.503 nan 8.150 nan 0.000 0.498 49 D N 2.223 122.629 120.400 0.010 0.000 2.336 49 D HA 0.206 4.852 4.640 0.011 0.000 0.249 49 D C 1.350 177.659 176.300 0.015 0.000 1.213 49 D CA 0.199 54.206 54.000 0.012 0.000 0.870 49 D CB 0.940 41.748 40.800 0.012 0.000 1.076 49 D HN 0.409 nan 8.370 nan 0.000 0.483 50 V N 2.534 122.456 119.914 0.014 0.000 3.026 50 V HA -0.032 4.094 4.120 0.011 0.000 0.265 50 V C 1.537 177.645 176.094 0.023 0.000 1.121 50 V CA 1.539 63.849 62.300 0.016 0.000 1.142 50 V CB -0.865 30.964 31.823 0.010 0.000 0.730 50 V HN 0.508 nan 8.190 nan 0.000 0.503 51 A N 0.032 122.866 122.820 0.023 0.000 2.275 51 A HA 0.734 5.061 4.320 0.011 0.000 0.212 51 A C 1.409 179.013 177.584 0.034 0.000 1.201 51 A CA 0.415 52.470 52.037 0.030 0.000 0.843 51 A CB -0.639 18.375 19.000 0.023 0.000 0.873 51 A HN 1.000 nan 8.150 nan 0.000 0.492 52 A N 0.560 123.398 122.820 0.031 0.000 2.520 52 A HA 0.416 4.742 4.320 0.011 0.000 0.235 52 A C 0.315 177.922 177.584 0.037 0.000 1.065 52 A CA 0.487 52.541 52.037 0.029 0.000 0.764 52 A CB 0.071 19.086 19.000 0.025 0.000 1.002 52 A HN 0.471 nan 8.150 nan 0.000 0.502 53 K N 0.765 121.181 120.400 0.027 0.000 2.422 53 K HA 0.391 4.718 4.320 0.011 0.000 0.251 53 K C -1.066 175.542 176.600 0.012 0.000 0.933 53 K CA -0.804 55.497 56.287 0.023 0.000 0.798 53 K CB 1.823 34.330 32.500 0.012 0.000 1.238 53 K HN 0.870 nan 8.250 nan 0.000 0.428 54 D N 0.199 120.603 120.400 0.007 0.000 2.507 54 D HA 0.096 4.742 4.640 0.011 0.000 0.280 54 D C 0.859 177.153 176.300 -0.010 0.000 1.219 54 D CA -0.493 53.509 54.000 0.003 0.000 1.085 54 D CB 0.346 41.151 40.800 0.008 0.000 1.134 54 D HN 0.079 nan 8.370 nan 0.000 0.583 55 K N -0.759 119.635 120.400 -0.009 0.000 2.044 55 K HA -0.141 4.185 4.320 0.011 0.000 0.210 55 K C 1.540 178.124 176.600 -0.028 0.000 1.049 55 K CA 1.782 58.060 56.287 -0.014 0.000 0.927 55 K CB -1.275 31.219 32.500 -0.010 0.000 0.713 55 K HN 0.500 nan 8.250 nan 0.000 0.443 56 N N -0.245 118.432 118.700 -0.038 0.000 2.485 56 N HA 0.136 4.883 4.740 0.011 0.000 0.199 56 N C 0.852 176.306 175.510 -0.094 0.000 1.236 56 N CA 0.766 53.779 53.050 -0.063 0.000 0.852 56 N CB 0.117 38.563 38.487 -0.068 0.000 1.018 56 N HN 0.533 nan 8.380 nan 0.000 0.457 57 G N -0.848 107.908 108.800 -0.074 0.000 2.168 57 G HA2 -0.303 3.664 3.960 0.011 0.000 0.257 57 G HA3 -0.303 3.664 3.960 0.011 0.000 0.257 57 G C -0.037 174.776 174.900 -0.144 0.000 0.997 57 G CA 0.359 45.406 45.100 -0.088 0.000 0.708 57 G HN 0.339 nan 8.290 nan 0.000 0.520 58 S N 0.896 116.517 115.700 -0.132 0.000 2.528 58 S HA 0.583 5.060 4.470 0.011 0.000 0.277 58 S C 0.880 175.524 174.600 0.073 0.000 1.297 58 S CA 0.277 58.398 58.200 -0.131 0.000 1.052 58 S CB 1.308 64.477 63.200 -0.052 0.000 0.917 58 S HN 0.988 nan 8.310 nan 0.000 0.492 59 T N 1.163 115.910 114.554 0.321 0.000 2.862 59 T HA 0.385 4.741 4.350 0.011 0.000 0.276 59 T C -2.232 172.567 174.700 0.165 0.000 0.974 59 T CA -2.017 60.219 62.100 0.226 0.000 0.966 59 T CB 0.513 69.514 68.868 0.222 0.000 1.072 59 T HN 0.124 nan 8.240 nan 0.000 0.538 60 P HA -0.024 nan 4.420 nan 0.000 0.218 60 P C 1.621 178.954 177.300 0.056 0.000 1.148 60 P CA 0.304 63.445 63.100 0.068 0.000 0.822 60 P CB -0.043 31.683 31.700 0.043 0.000 0.784 61 L N -1.225 120.004 121.223 0.011 0.000 2.046 61 L HA -0.188 4.159 4.340 0.011 0.000 0.208 61 L C 2.073 178.898 176.870 -0.075 0.000 1.077 61 L CA 2.071 56.876 54.840 -0.058 0.000 0.747 61 L CB -1.204 40.770 42.059 -0.141 0.000 0.896 61 L HN 0.051 nan 8.230 nan 0.000 0.432 62 H N -1.090 117.999 119.070 0.032 0.000 2.321 62 H HA -0.102 4.460 4.556 0.009 0.000 0.300 62 H C 2.181 177.531 175.328 0.036 0.000 1.087 62 H CA 2.073 58.137 56.048 0.026 0.000 1.319 62 H CB -0.213 29.555 29.762 0.010 0.000 1.379 62 H HN 0.271 nan 8.280 nan 0.000 0.501 63 L N -0.126 121.198 121.223 0.169 0.000 2.083 63 L HA -0.152 4.194 4.340 0.011 0.000 0.209 63 L C 2.744 179.692 176.870 0.131 0.000 1.083 63 L CA 0.839 55.757 54.840 0.130 0.000 0.752 63 L CB -0.563 41.564 42.059 0.113 0.000 0.899 63 L HN 0.355 nan 8.230 nan 0.000 0.433 64 A N 0.243 123.141 122.820 0.128 0.000 1.902 64 A HA -0.153 4.174 4.320 0.011 0.000 0.217 64 A C 2.557 180.187 177.584 0.077 0.000 1.181 64 A CA 1.750 53.885 52.037 0.164 0.000 0.623 64 A CB -0.654 18.422 19.000 0.126 0.000 0.818 64 A HN 0.392 nan 8.150 nan 0.000 0.443 65 A N -0.144 122.707 122.820 0.051 0.000 1.902 65 A HA -0.155 4.171 4.320 0.011 0.000 0.217 65 A C 2.203 179.801 177.584 0.023 0.000 1.181 65 A CA 1.487 53.537 52.037 0.022 0.000 0.623 65 A CB -0.485 18.524 19.000 0.016 0.000 0.818 65 A HN 0.547 nan 8.150 nan 0.000 0.443 66 R N -0.344 120.194 120.500 0.063 0.000 2.127 66 R HA -0.086 4.260 4.340 0.011 0.000 0.238 66 R C 0.511 176.887 176.300 0.128 0.000 1.134 66 R CA 1.387 57.543 56.100 0.092 0.000 0.975 66 R CB -0.206 30.159 30.300 0.110 0.000 0.865 66 R HN 0.427 nan 8.270 nan 0.000 0.447 67 N N -0.648 118.037 118.700 -0.024 0.000 2.238 67 N HA 0.081 4.827 4.740 0.011 0.000 0.222 67 N C 0.260 175.468 175.510 -0.504 0.000 1.133 67 N CA 0.664 53.574 53.050 -0.234 0.000 0.854 67 N CB 1.414 39.728 38.487 -0.288 0.000 1.041 67 N HN 0.324 nan 8.380 nan 0.000 0.510 68 G N 1.247 109.893 108.800 -0.257 0.000 2.249 68 G HA2 -0.263 3.703 3.960 0.011 0.000 0.273 68 G HA3 -0.263 3.703 3.960 0.011 0.000 0.273 68 G C -0.419 174.381 174.900 -0.167 0.000 1.036 68 G CA 0.002 44.989 45.100 -0.189 0.000 0.824 68 G HN 0.479 nan 8.290 nan 0.000 0.504 69 H N 0.397 119.476 119.070 0.016 0.000 3.014 69 H HA 0.309 4.873 4.556 0.013 0.000 0.266 69 H C 1.980 177.313 175.328 0.008 0.000 1.455 69 H CA -0.134 55.920 56.048 0.010 0.000 1.402 69 H CB 0.015 29.784 29.762 0.013 0.000 1.626 69 H HN 0.308 nan 8.280 nan 0.000 0.520 70 L N 0.703 121.990 121.223 0.106 0.000 2.012 70 L HA -0.212 4.134 4.340 0.011 0.000 0.210 70 L C 2.275 179.178 176.870 0.056 0.000 1.073 70 L CA 1.379 56.256 54.840 0.062 0.000 0.748 70 L CB -0.195 41.889 42.059 0.041 0.000 0.891 70 L HN 0.385 nan 8.230 nan 0.000 0.431 71 E N 0.171 120.404 120.200 0.055 0.000 2.051 71 E HA -0.170 4.187 4.350 0.011 0.000 0.192 71 E C 2.241 178.858 176.600 0.029 0.000 0.991 71 E CA 1.159 57.578 56.400 0.032 0.000 0.799 71 E CB -0.142 29.570 29.700 0.020 0.000 0.748 71 E HN 0.170 nan 8.360 nan 0.000 0.449 72 V N -0.304 119.634 119.914 0.040 0.000 2.343 72 V HA -0.241 3.886 4.120 0.011 0.000 0.247 72 V C 2.233 178.348 176.094 0.035 0.000 1.051 72 V CA 1.409 63.727 62.300 0.031 0.000 1.036 72 V CB -0.348 31.496 31.823 0.036 0.000 0.654 72 V HN 0.170 nan 8.190 nan 0.000 0.451 73 V N -0.125 119.818 119.914 0.049 0.000 2.287 73 V HA -0.314 3.812 4.120 0.011 0.000 0.248 73 V C 2.433 178.539 176.094 0.020 0.000 1.053 73 V CA 2.224 64.543 62.300 0.031 0.000 1.027 73 V CB -0.691 31.152 31.823 0.033 0.000 0.646 73 V HN 0.568 nan 8.190 nan 0.000 0.447 74 K N -0.321 120.092 120.400 0.021 0.000 2.057 74 K HA -0.119 4.208 4.320 0.011 0.000 0.207 74 K C 2.103 178.709 176.600 0.010 0.000 1.049 74 K CA 1.320 57.616 56.287 0.015 0.000 0.931 74 K CB -0.309 32.200 32.500 0.015 0.000 0.714 74 K HN 0.348 nan 8.250 nan 0.000 0.440 75 L N 0.842 122.071 121.223 0.010 0.000 2.046 75 L HA -0.191 4.156 4.340 0.011 0.000 0.208 75 L C 2.312 179.185 176.870 0.005 0.000 1.077 75 L CA 1.076 55.919 54.840 0.006 0.000 0.747 75 L CB -0.400 41.661 42.059 0.004 0.000 0.896 75 L HN 0.172 nan 8.230 nan 0.000 0.432 76 L N -0.693 120.533 121.223 0.006 0.000 2.017 76 L HA -0.243 4.103 4.340 0.011 0.000 0.208 76 L C 2.496 179.365 176.870 -0.001 0.000 1.073 76 L CA 1.211 56.053 54.840 0.003 0.000 0.745 76 L CB -0.496 41.565 42.059 0.003 0.000 0.894 76 L HN 0.242 nan 8.230 nan 0.000 0.432 77 L N -0.511 120.711 121.223 -0.001 0.000 2.046 77 L HA -0.207 4.139 4.340 0.011 0.000 0.208 77 L C 2.542 179.411 176.870 -0.002 0.000 1.077 77 L CA 1.342 56.180 54.840 -0.003 0.000 0.747 77 L CB -0.545 41.513 42.059 -0.002 0.000 0.896 77 L HN 0.327 nan 8.230 nan 0.000 0.432 78 E N 0.116 120.316 120.200 0.000 0.000 2.268 78 E HA -0.140 4.217 4.350 0.011 0.000 0.195 78 E C 1.964 178.565 176.600 0.000 0.000 0.995 78 E CA 0.933 57.333 56.400 0.000 0.000 0.836 78 E CB -0.048 29.653 29.700 0.001 0.000 0.763 78 E HN 0.475 nan 8.360 nan 0.000 0.491 79 A N 0.396 123.216 122.820 0.000 0.000 2.238 79 A HA 0.276 4.603 4.320 0.011 0.000 0.208 79 A C 1.558 179.142 177.584 0.000 0.000 1.177 79 A CA 0.741 52.779 52.037 0.001 0.000 0.804 79 A CB -0.089 18.912 19.000 0.002 0.000 0.823 79 A HN 0.299 nan 8.150 nan 0.000 0.482 80 G N -1.922 106.877 108.800 -0.001 0.000 2.131 80 G HA2 0.153 4.120 3.960 0.011 0.000 0.201 80 G HA3 0.153 4.120 3.960 0.011 0.000 0.201 80 G C 0.334 175.233 174.900 -0.002 0.000 1.000 80 G CA 0.127 45.226 45.100 -0.002 0.000 0.680 80 G HN 1.502 nan 8.290 nan 0.000 0.514 81 A N 0.038 122.856 122.820 -0.004 0.000 2.445 81 A HA 0.508 4.834 4.320 0.011 0.000 0.242 81 A C 0.523 178.100 177.584 -0.011 0.000 1.075 81 A CA 0.533 52.566 52.037 -0.006 0.000 0.777 81 A CB 0.391 19.385 19.000 -0.010 0.000 1.013 81 A HN 0.561 nan 8.150 nan 0.000 0.493 82 D N 2.314 122.709 120.400 -0.008 0.000 2.342 82 D HA 0.202 4.849 4.640 0.011 0.000 0.260 82 D C 0.418 176.703 176.300 -0.025 0.000 1.278 82 D CA 0.284 54.279 54.000 -0.009 0.000 0.910 82 D CB 0.363 41.166 40.800 0.005 0.000 1.079 82 D HN 0.264 nan 8.370 nan 0.000 0.496 86 Q N 1.082 120.988 119.800 0.177 0.000 2.312 86 Q HA 0.469 4.815 4.340 0.011 0.000 0.263 86 Q C -0.600 175.384 176.000 -0.026 0.000 0.995 86 Q CA -0.882 54.999 55.803 0.130 0.000 0.853 86 Q CB 2.104 30.876 28.738 0.056 0.000 1.300 86 Q HN 0.873 nan 8.270 nan 0.000 0.448 87 D N 0.066 120.328 120.400 -0.230 0.000 2.440 87 D HA 0.029 4.675 4.640 0.011 0.000 0.269 87 D C 0.610 176.809 176.300 -0.167 0.000 1.249 87 D CA -0.532 53.254 54.000 -0.356 0.000 1.055 87 D CB 0.462 40.930 40.800 -0.554 0.000 1.104 87 D HN 0.054 nan 8.370 nan 0.000 0.561 88 K N -1.456 118.855 120.400 -0.147 0.000 2.360 88 K HA -0.001 4.326 4.320 0.011 0.000 0.201 88 K C 1.594 178.145 176.600 -0.082 0.000 1.046 88 K CA 0.845 57.077 56.287 -0.092 0.000 0.945 88 K CB -0.922 31.532 32.500 -0.077 0.000 0.750 88 K HN 0.475 nan 8.250 nan 0.000 0.464 89 F N -1.323 118.562 119.950 -0.108 0.000 2.765 89 F HA 0.322 4.855 4.527 0.011 0.000 0.302 89 F C 2.085 177.846 175.800 -0.064 0.000 1.111 89 F CA -0.359 57.586 58.000 -0.091 0.000 1.359 89 F CB -0.602 38.316 39.000 -0.137 0.000 1.097 89 F HN 0.477 nan 8.300 nan 0.000 0.577 90 G N 0.356 109.123 108.800 -0.055 0.000 2.136 90 G HA2 -0.269 3.697 3.960 0.011 0.000 0.242 90 G HA3 -0.269 3.697 3.960 0.011 0.000 0.242 90 G C -0.007 174.894 174.900 0.003 0.000 0.989 90 G CA -0.007 45.082 45.100 -0.018 0.000 0.682 90 G HN 0.483 nan 8.290 nan 0.000 0.522 91 K N 1.044 121.435 120.400 -0.016 0.000 2.138 91 K HA 0.587 4.913 4.320 0.011 0.000 0.263 91 K C 0.758 177.452 176.600 0.157 0.000 0.965 91 K CA -0.003 56.305 56.287 0.036 0.000 0.868 91 K CB 1.482 33.959 32.500 -0.039 0.000 1.083 91 K HN 0.316 nan 8.250 nan 0.000 0.443 92 T N -1.849 112.819 114.554 0.189 0.000 2.897 92 T HA 0.336 4.692 4.350 0.011 0.000 0.278 92 T C 1.356 176.161 174.700 0.174 0.000 0.981 92 T CA -0.527 61.704 62.100 0.217 0.000 0.973 92 T CB 1.496 70.455 68.868 0.152 0.000 1.092 92 T HN 0.523 nan 8.240 nan 0.000 0.543 93 A N 0.288 123.112 122.820 0.007 0.000 1.940 93 A HA 0.016 4.343 4.320 0.011 0.000 0.219 93 A C 1.898 179.532 177.584 0.083 0.000 1.176 93 A CA 1.528 53.561 52.037 -0.007 0.000 0.631 93 A CB -1.261 17.675 19.000 -0.106 0.000 0.814 93 A HN 0.872 nan 8.150 nan 0.000 0.446 94 F N 1.310 121.253 119.950 -0.013 0.000 2.102 94 F HA -0.179 4.355 4.527 0.011 0.000 0.298 94 F C 1.797 177.607 175.800 0.017 0.000 1.105 94 F CA 2.074 60.073 58.000 -0.001 0.000 1.239 94 F CB -0.182 38.816 39.000 -0.004 0.000 0.991 94 F HN 0.236 nan 8.300 nan 0.000 0.474 95 D N 0.882 121.374 120.400 0.154 0.000 2.123 95 D HA -0.219 4.428 4.640 0.011 0.000 0.196 95 D C 2.447 178.731 176.300 -0.027 0.000 0.992 95 D CA 1.900 55.927 54.000 0.046 0.000 0.833 95 D CB -0.508 40.369 40.800 0.129 0.000 0.954 95 D HN 0.388 nan 8.370 nan 0.000 0.455 96 I N 1.259 121.848 120.570 0.033 0.000 2.179 96 I HA -0.289 3.887 4.170 0.011 0.000 0.242 96 I C 2.611 178.690 176.117 -0.063 0.000 1.088 96 I CA 1.376 62.725 61.300 0.081 0.000 1.357 96 I CB -0.318 37.743 38.000 0.101 0.000 1.051 96 I HN 0.017 nan 8.210 nan 0.000 0.409 97 S N 1.092 116.704 115.700 -0.147 0.000 2.399 97 S HA -0.156 4.320 4.470 0.011 0.000 0.231 97 S C 2.024 176.446 174.600 -0.296 0.000 1.022 97 S CA 0.909 58.982 58.200 -0.213 0.000 0.983 97 S CB -0.471 62.595 63.200 -0.224 0.000 0.803 97 S HN 0.268 nan 8.310 nan 0.000 0.480 98 I N 2.929 123.260 120.570 -0.398 0.000 2.202 98 I HA -0.084 4.092 4.170 0.011 0.000 0.242 98 I C 2.106 178.093 176.117 -0.217 0.000 1.091 98 I CA 1.253 62.347 61.300 -0.344 0.000 1.368 98 I CB -1.554 36.217 38.000 -0.382 0.000 1.058 98 I HN 0.265 nan 8.210 nan 0.000 0.410 99 D N 1.098 121.396 120.400 -0.171 0.000 2.149 99 D HA -0.172 4.474 4.640 0.011 0.000 0.198 99 D C 1.701 177.783 176.300 -0.364 0.000 0.990 99 D CA 1.120 55.009 54.000 -0.185 0.000 0.839 99 D CB -0.353 40.350 40.800 -0.161 0.000 0.948 99 D HN 0.294 nan 8.370 nan 0.000 0.460 100 N N -0.275 118.144 118.700 -0.469 0.000 2.463 100 N HA 0.064 4.810 4.740 0.011 0.000 0.181 100 N C 1.130 176.262 175.510 -0.631 0.000 1.078 100 N CA 0.950 53.515 53.050 -0.809 0.000 0.902 100 N CB 0.381 38.604 38.487 -0.439 0.000 0.970 100 N HN 0.229 nan 8.380 nan 0.000 0.451 101 G N 1.101 109.697 108.800 -0.339 0.000 2.198 101 G HA2 -0.281 3.685 3.960 0.011 0.000 0.257 101 G HA3 -0.281 3.685 3.960 0.011 0.000 0.257 101 G C -0.190 174.625 174.900 -0.142 0.000 1.042 101 G CA -0.067 44.918 45.100 -0.191 0.000 0.791 101 G HN 0.403 nan 8.290 nan 0.000 0.502 102 N N 0.272 118.881 118.700 -0.151 0.000 2.699 102 N HA 0.368 5.114 4.740 0.011 0.000 0.232 102 N C 1.093 176.548 175.510 -0.091 0.000 1.027 102 N CA -0.419 52.571 53.050 -0.100 0.000 0.920 102 N CB 1.129 39.563 38.487 -0.087 0.000 1.148 102 N HN 0.301 nan 8.380 nan 0.000 0.509 103 E N 1.861 122.021 120.200 -0.067 0.000 2.204 103 E HA -0.100 4.256 4.350 0.011 0.000 0.194 103 E C 0.535 177.123 176.600 -0.020 0.000 0.989 103 E CA 1.213 57.586 56.400 -0.046 0.000 0.824 103 E CB 0.280 29.964 29.700 -0.027 0.000 0.756 103 E HN 0.496 nan 8.360 nan 0.000 0.477 104 D N -0.254 120.135 120.400 -0.018 0.000 2.117 104 D HA -0.164 4.482 4.640 0.011 0.000 0.197 104 D C 1.849 178.151 176.300 0.003 0.000 0.987 104 D CA 0.790 54.788 54.000 -0.004 0.000 0.829 104 D CB -0.224 40.573 40.800 -0.005 0.000 0.961 104 D HN 0.213 nan 8.370 nan 0.000 0.460 105 L N 0.882 122.098 121.223 -0.012 0.000 2.044 105 L HA 0.020 4.367 4.340 0.011 0.000 0.205 105 L C 2.117 178.999 176.870 0.019 0.000 1.075 105 L CA 1.739 56.577 54.840 -0.004 0.000 0.747 105 L CB -0.895 41.147 42.059 -0.029 0.000 0.903 105 L HN -0.038 nan 8.230 nan 0.000 0.435 106 A N -0.598 122.212 122.820 -0.015 0.000 1.908 106 A HA -0.249 4.077 4.320 0.011 0.000 0.218 106 A C 2.149 179.839 177.584 0.177 0.000 1.181 106 A CA 1.926 53.985 52.037 0.037 0.000 0.627 106 A CB -0.700 18.223 19.000 -0.128 0.000 0.818 106 A HN 0.631 nan 8.150 nan 0.000 0.445 107 E N -0.453 119.804 120.200 0.096 0.000 2.153 107 E HA -0.146 4.210 4.350 0.011 0.000 0.194 107 E C 1.789 178.435 176.600 0.077 0.000 0.988 107 E CA 1.189 57.642 56.400 0.088 0.000 0.811 107 E CB -0.271 29.459 29.700 0.050 0.000 0.746 107 E HN 0.727 nan 8.360 nan 0.000 0.466 108 I N 0.508 121.118 120.570 0.068 0.000 2.439 108 I HA -0.213 3.964 4.170 0.011 0.000 0.251 108 I C 1.860 178.016 176.117 0.066 0.000 1.139 108 I CA 0.891 62.223 61.300 0.053 0.000 1.438 108 I CB 0.049 38.073 38.000 0.041 0.000 1.085 108 I HN 0.089 nan 8.210 nan 0.000 0.427 109 L N 0.462 121.756 121.223 0.118 0.000 2.567 109 L HA 0.028 4.375 4.340 0.011 0.000 0.225 109 L C 1.437 178.358 176.870 0.084 0.000 1.119 109 L CA -0.189 54.728 54.840 0.129 0.000 0.871 109 L CB -0.524 41.667 42.059 0.219 0.000 1.036 109 L HN 0.339 nan 8.230 nan 0.000 0.459 110 Q N 0.000 119.855 119.800 0.092 0.000 2.315 110 Q HA 0.000 4.346 4.340 0.011 0.000 0.214 110 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 110 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 110 Q HN 0.000 nan 8.270 nan 0.000 0.481