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 3iq6_1_C 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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.038 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 D N -0.154 120.253 120.400 0.011 0.000 2.411 2 D HA 0.387 5.026 4.640 -0.002 0.000 0.251 2 D C 1.262 177.580 176.300 0.031 0.000 1.201 2 D CA -0.513 53.498 54.000 0.018 0.000 0.996 2 D CB 0.284 41.093 40.800 0.014 0.000 1.101 2 D HN 0.430 nan 8.370 nan 0.000 0.504 3 L N -0.399 120.853 121.223 0.047 0.000 1.990 3 L HA -0.228 4.111 4.340 -0.002 0.000 0.213 3 L C 2.314 179.231 176.870 0.077 0.000 1.072 3 L CA 1.801 56.690 54.840 0.082 0.000 0.755 3 L CB -0.316 41.810 42.059 0.111 0.000 0.889 3 L HN 0.545 nan 8.230 nan 0.000 0.432 4 E N -0.298 119.934 120.200 0.053 0.000 2.049 4 E HA -0.279 4.069 4.350 -0.002 0.000 0.198 4 E C 1.795 178.419 176.600 0.041 0.000 1.007 4 E CA 1.805 58.230 56.400 0.043 0.000 0.809 4 E CB -0.063 29.652 29.700 0.025 0.000 0.749 4 E HN 0.526 nan 8.360 nan 0.000 0.450 5 D N 0.218 120.637 120.400 0.031 0.000 2.097 5 D HA -0.126 4.513 4.640 -0.002 0.000 0.195 5 D C 1.711 178.029 176.300 0.031 0.000 0.989 5 D CA 0.719 54.734 54.000 0.026 0.000 0.827 5 D CB -0.390 40.420 40.800 0.017 0.000 0.966 5 D HN 0.089 nan 8.370 nan 0.000 0.456 6 N N 0.227 118.946 118.700 0.032 0.000 2.149 6 N HA -0.109 4.630 4.740 -0.002 0.000 0.188 6 N C 1.805 177.349 175.510 0.055 0.000 1.019 6 N CA 0.658 53.725 53.050 0.028 0.000 0.857 6 N CB -0.176 38.317 38.487 0.009 0.000 0.997 6 N HN 0.213 nan 8.380 nan 0.000 0.426 7 M N 0.813 120.461 119.600 0.081 0.000 2.175 7 M HA -0.038 4.441 4.480 -0.002 0.000 0.264 7 M C 1.531 177.880 176.300 0.081 0.000 1.063 7 M CA 1.050 56.415 55.300 0.109 0.000 1.119 7 M CB -0.691 31.985 32.600 0.128 0.000 1.377 7 M HN 0.049 nan 8.290 nan 0.000 0.415 8 E N -0.362 119.871 120.200 0.056 0.000 2.204 8 E HA -0.080 4.269 4.350 -0.002 0.000 0.194 8 E C 1.955 178.579 176.600 0.040 0.000 0.989 8 E CA 1.144 57.570 56.400 0.043 0.000 0.824 8 E CB -0.342 29.376 29.700 0.030 0.000 0.756 8 E HN 0.457 nan 8.360 nan 0.000 0.477 9 T N 1.355 115.932 114.554 0.039 0.000 2.812 9 T HA -0.079 4.270 4.350 -0.002 0.000 0.264 9 T C 1.894 176.618 174.700 0.039 0.000 1.042 9 T CA 0.457 62.575 62.100 0.031 0.000 1.140 9 T CB -0.083 68.799 68.868 0.023 0.000 0.870 9 T HN -0.006 nan 8.240 nan 0.000 0.445 10 L N 1.771 123.027 121.223 0.054 0.000 2.017 10 L HA -0.040 4.299 4.340 -0.002 0.000 0.208 10 L C 2.327 179.234 176.870 0.062 0.000 1.073 10 L CA 1.582 56.460 54.840 0.064 0.000 0.745 10 L CB -0.997 41.119 42.059 0.094 0.000 0.894 10 L HN 0.212 nan 8.230 nan 0.000 0.432 11 N N -0.624 118.117 118.700 0.068 0.000 2.058 11 N HA -0.189 4.550 4.740 -0.002 0.000 0.191 11 N C 1.540 177.076 175.510 0.044 0.000 1.037 11 N CA 1.545 54.632 53.050 0.062 0.000 0.848 11 N CB -0.085 38.440 38.487 0.064 0.000 1.021 11 N HN 0.259 nan 8.380 nan 0.000 0.422 12 D N -0.101 120.321 120.400 0.037 0.000 2.092 12 D HA -0.131 4.508 4.640 -0.002 0.000 0.193 12 D C 1.437 177.752 176.300 0.026 0.000 0.994 12 D CA 1.214 55.231 54.000 0.028 0.000 0.828 12 D CB -0.744 40.070 40.800 0.023 0.000 0.963 12 D HN 0.403 nan 8.370 nan 0.000 0.450 13 N N 0.048 118.764 118.700 0.027 0.000 2.381 13 N HA -0.087 4.651 4.740 -0.002 0.000 0.182 13 N C 1.635 177.160 175.510 0.025 0.000 1.025 13 N CA 0.121 53.185 53.050 0.023 0.000 0.888 13 N CB -0.036 38.464 38.487 0.021 0.000 0.965 13 N HN 0.054 nan 8.380 nan 0.000 0.438 14 L N 1.329 122.571 121.223 0.031 0.000 2.027 14 L HA -0.077 4.262 4.340 -0.002 0.000 0.206 14 L C 1.578 178.464 176.870 0.027 0.000 1.074 14 L CA 1.764 56.623 54.840 0.031 0.000 0.745 14 L CB -0.337 41.746 42.059 0.039 0.000 0.898 14 L HN -0.021 nan 8.230 nan 0.000 0.433 15 K N -0.882 119.534 120.400 0.027 0.000 2.057 15 K HA -0.130 4.189 4.320 -0.002 0.000 0.207 15 K C 1.992 178.603 176.600 0.019 0.000 1.049 15 K CA 1.569 57.870 56.287 0.023 0.000 0.931 15 K CB -0.480 32.033 32.500 0.023 0.000 0.714 15 K HN 0.259 nan 8.250 nan 0.000 0.440 16 V N 2.239 122.164 119.914 0.018 0.000 2.252 16 V HA -0.299 3.820 4.120 -0.002 0.000 0.249 16 V C 2.248 178.351 176.094 0.015 0.000 1.056 16 V CA 1.850 64.159 62.300 0.015 0.000 1.022 16 V CB -0.436 31.396 31.823 0.015 0.000 0.641 16 V HN 0.293 nan 8.190 nan 0.000 0.445 17 I N -0.240 120.340 120.570 0.017 0.000 2.151 17 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 17 I C 2.504 178.630 176.117 0.015 0.000 1.080 17 I CA 2.015 63.325 61.300 0.016 0.000 1.339 17 I CB -0.556 37.455 38.000 0.018 0.000 1.039 17 I HN 0.404 nan 8.210 nan 0.000 0.409 18 E N 0.635 120.845 120.200 0.016 0.000 2.265 18 E HA -0.201 4.148 4.350 -0.002 0.000 0.196 18 E C 1.497 178.104 176.600 0.013 0.000 0.996 18 E CA 0.972 57.381 56.400 0.015 0.000 0.832 18 E CB 0.055 29.765 29.700 0.017 0.000 0.756 18 E HN 0.481 nan 8.360 nan 0.000 0.491 19 K N -0.108 120.299 120.400 0.013 0.000 2.373 19 K HA 0.268 4.587 4.320 -0.002 0.000 0.202 19 K C 0.016 176.622 176.600 0.011 0.000 1.025 19 K CA -0.306 55.988 56.287 0.011 0.000 1.115 19 K CB 1.233 33.739 32.500 0.011 0.000 0.858 19 K HN -0.039 nan 8.250 nan 0.000 0.525 20 A N 1.330 124.156 122.820 0.011 0.000 2.425 20 A HA 0.051 4.370 4.320 -0.002 0.000 0.242 20 A C 0.191 177.781 177.584 0.009 0.000 1.077 20 A CA -0.012 52.032 52.037 0.010 0.000 0.781 20 A CB 0.284 19.290 19.000 0.011 0.000 1.020 20 A HN 0.116 nan 8.150 nan 0.000 0.494 21 D N -0.542 119.864 120.400 0.009 0.000 2.422 21 D HA 0.081 4.720 4.640 -0.002 0.000 0.218 21 D C -0.153 176.152 176.300 0.008 0.000 1.047 21 D CA 0.843 54.848 54.000 0.008 0.000 0.885 21 D CB 0.171 40.975 40.800 0.007 0.000 1.035 21 D HN 0.784 nan 8.370 nan 0.000 0.502 22 N N -1.122 117.584 118.700 0.009 0.000 2.455 22 N HA 0.464 5.203 4.740 -0.002 0.000 0.278 22 N C 0.424 175.941 175.510 0.010 0.000 1.291 22 N CA -0.571 52.484 53.050 0.009 0.000 0.780 22 N CB 1.370 39.862 38.487 0.008 0.000 1.520 22 N HN -0.216 nan 8.380 nan 0.000 0.486 23 A N 0.270 123.097 122.820 0.011 0.000 1.978 23 A HA 0.009 4.328 4.320 -0.002 0.000 0.220 23 A C 2.119 179.710 177.584 0.012 0.000 1.170 23 A CA 1.991 54.036 52.037 0.013 0.000 0.636 23 A CB -1.530 17.479 19.000 0.015 0.000 0.810 23 A HN 0.878 nan 8.150 nan 0.000 0.448 24 A N -0.557 122.270 122.820 0.011 0.000 1.892 24 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 24 A C 2.131 179.720 177.584 0.009 0.000 1.188 24 A CA 1.930 53.973 52.037 0.009 0.000 0.631 24 A CB -0.645 18.360 19.000 0.008 0.000 0.822 24 A HN 0.653 nan 8.150 nan 0.000 0.447 25 Q N -0.716 119.090 119.800 0.009 0.000 2.050 25 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 25 Q C 2.181 178.187 176.000 0.010 0.000 0.980 25 Q CA 1.728 57.537 55.803 0.009 0.000 0.840 25 Q CB -0.372 28.372 28.738 0.009 0.000 0.898 25 Q HN 0.485 nan 8.270 nan 0.000 0.424 26 V N 1.181 121.102 119.914 0.011 0.000 2.295 26 V HA -0.295 3.824 4.120 -0.002 0.000 0.246 26 V C 2.013 178.113 176.094 0.011 0.000 1.049 26 V CA 1.933 64.241 62.300 0.012 0.000 1.024 26 V CB -0.469 31.363 31.823 0.014 0.000 0.648 26 V HN 0.291 nan 8.190 nan 0.000 0.447 27 K N -0.060 120.346 120.400 0.011 0.000 2.063 27 K HA -0.260 4.059 4.320 -0.002 0.000 0.208 27 K C 2.001 178.603 176.600 0.004 0.000 1.048 27 K CA 2.029 58.321 56.287 0.008 0.000 0.928 27 K CB -0.358 32.148 32.500 0.009 0.000 0.713 27 K HN 0.473 nan 8.250 nan 0.000 0.442 28 D N 0.129 120.532 120.400 0.005 0.000 2.144 28 D HA -0.106 4.533 4.640 -0.002 0.000 0.199 28 D C 1.677 177.979 176.300 0.005 0.000 0.984 28 D CA 1.317 55.319 54.000 0.004 0.000 0.834 28 D CB 0.044 40.847 40.800 0.005 0.000 0.955 28 D HN 0.216 nan 8.370 nan 0.000 0.465 29 A N -0.003 122.822 122.820 0.008 0.000 1.897 29 A HA -0.013 4.306 4.320 -0.002 0.000 0.215 29 A C 2.420 180.011 177.584 0.011 0.000 1.181 29 A CA 0.775 52.819 52.037 0.010 0.000 0.620 29 A CB -0.762 18.247 19.000 0.013 0.000 0.821 29 A HN 0.331 nan 8.150 nan 0.000 0.443 30 L N -0.540 120.688 121.223 0.010 0.000 2.083 30 L HA -0.175 4.163 4.340 -0.002 0.000 0.209 30 L C 2.770 179.642 176.870 0.003 0.000 1.083 30 L CA 1.771 56.616 54.840 0.009 0.000 0.752 30 L CB -0.852 41.212 42.059 0.007 0.000 0.899 30 L HN 0.351 nan 8.230 nan 0.000 0.433 31 T N -0.454 114.098 114.554 -0.003 0.000 2.746 31 T HA -0.182 4.167 4.350 -0.002 0.000 0.267 31 T C 1.892 176.588 174.700 -0.008 0.000 1.039 31 T CA 1.236 63.329 62.100 -0.010 0.000 1.142 31 T CB -0.061 68.800 68.868 -0.011 0.000 0.866 31 T HN 0.308 nan 8.240 nan 0.000 0.444 32 K N 0.692 121.091 120.400 -0.002 0.000 2.097 32 K HA 0.059 4.378 4.320 -0.002 0.000 0.205 32 K C 2.336 178.937 176.600 0.002 0.000 1.050 32 K CA 1.155 57.442 56.287 -0.001 0.000 0.938 32 K CB -0.246 32.256 32.500 0.004 0.000 0.718 32 K HN 0.367 nan 8.250 nan 0.000 0.442 33 M N 0.454 120.059 119.600 0.009 0.000 2.229 33 M HA -0.108 4.371 4.480 -0.002 0.000 0.264 33 M C 2.425 178.731 176.300 0.010 0.000 1.063 33 M CA 1.361 56.671 55.300 0.017 0.000 1.114 33 M CB -0.355 32.262 32.600 0.027 0.000 1.387 33 M HN 0.183 nan 8.290 nan 0.000 0.420 34 A N 0.715 123.537 122.820 0.003 0.000 1.877 34 A HA -0.088 4.230 4.320 -0.002 0.000 0.216 34 A C 2.407 179.978 177.584 -0.022 0.000 1.186 34 A CA 2.058 54.091 52.037 -0.006 0.000 0.620 34 A CB -0.984 18.005 19.000 -0.018 0.000 0.822 34 A HN 0.480 nan 8.150 nan 0.000 0.443 35 A N -0.133 122.673 122.820 -0.024 0.000 1.858 35 A HA 0.152 4.471 4.320 -0.002 0.000 0.216 35 A C 2.560 180.122 177.584 -0.037 0.000 1.190 35 A CA 2.309 54.327 52.037 -0.032 0.000 0.617 35 A CB -1.230 17.755 19.000 -0.025 0.000 0.827 35 A HN 1.160 nan 8.150 nan 0.000 0.443 36 A N -0.209 122.596 122.820 -0.026 0.000 1.940 36 A HA 0.080 4.399 4.320 -0.002 0.000 0.219 36 A C 2.492 180.035 177.584 -0.070 0.000 1.176 36 A CA 2.389 54.409 52.037 -0.029 0.000 0.631 36 A CB -1.019 17.980 19.000 -0.003 0.000 0.814 36 A HN 1.111 nan 8.150 nan 0.000 0.446 37 A N -0.300 122.481 122.820 -0.064 0.000 1.898 37 A HA 0.200 4.518 4.320 -0.002 0.000 0.216 37 A C 2.510 179.972 177.584 -0.204 0.000 1.181 37 A CA 1.993 53.951 52.037 -0.132 0.000 0.620 37 A CB -1.009 17.984 19.000 -0.011 0.000 0.819 37 A HN 1.088 nan 8.150 nan 0.000 0.442 38 A N -0.306 122.451 122.820 -0.105 0.000 1.933 38 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 38 A C 1.822 179.355 177.584 -0.086 0.000 1.175 38 A CA 2.130 54.111 52.037 -0.094 0.000 0.628 38 A CB -0.614 18.335 19.000 -0.085 0.000 0.814 38 A HN 0.520 nan 8.150 nan 0.000 0.444 39 D N -0.732 119.615 120.400 -0.087 0.000 2.277 39 D HA 0.130 4.769 4.640 -0.002 0.000 0.208 39 D C 1.827 178.081 176.300 -0.077 0.000 0.962 39 D CA 1.058 55.022 54.000 -0.061 0.000 0.865 39 D CB -0.079 40.694 40.800 -0.044 0.000 0.939 39 D HN 0.339 nan 8.370 nan 0.000 0.510 40 A N 0.105 122.811 122.820 -0.189 0.000 2.123 40 A HA -0.048 4.271 4.320 -0.002 0.000 0.214 40 A C 1.967 179.339 177.584 -0.352 0.000 1.152 40 A CA 0.213 52.090 52.037 -0.266 0.000 0.728 40 A CB -1.112 17.652 19.000 -0.393 0.000 0.814 40 A HN 0.544 nan 8.150 nan 0.000 0.464 41 W N 2.143 123.098 121.300 -0.576 0.000 2.269 41 W HA -0.364 4.295 4.660 -0.002 0.000 0.336 41 W C 1.986 178.452 176.519 -0.087 0.000 1.333 41 W CA 3.104 60.205 57.345 -0.407 0.000 1.299 41 W CB -0.677 28.614 29.460 -0.281 0.000 1.126 41 W HN 0.516 nan 8.180 nan 0.000 0.474 42 S N -0.044 115.733 115.700 0.128 0.000 2.593 42 S HA 0.372 4.840 4.470 -0.002 0.000 0.217 42 S C 0.724 175.352 174.600 0.046 0.000 0.966 42 S CA 0.224 58.478 58.200 0.089 0.000 0.914 42 S CB -0.519 62.785 63.200 0.175 0.000 0.776 42 S HN 0.359 nan 8.310 nan 0.000 0.523 43 A N 2.340 125.205 122.820 0.076 0.000 2.386 43 A HA 0.522 4.841 4.320 -0.002 0.000 0.248 43 A C 0.628 178.236 177.584 0.041 0.000 1.082 43 A CA -0.075 52.006 52.037 0.075 0.000 0.789 43 A CB 0.008 19.074 19.000 0.111 0.000 1.025 43 A HN 0.576 nan 8.150 nan 0.000 0.490 44 T N 1.222 115.730 114.554 -0.076 0.000 2.772 44 T HA 0.608 4.957 4.350 -0.002 0.000 0.288 44 T C -2.507 172.021 174.700 -0.287 0.000 0.994 44 T CA -1.706 60.252 62.100 -0.237 0.000 0.951 44 T CB 1.091 69.852 68.868 -0.178 0.000 0.933 44 T HN 0.544 nan 8.240 nan 0.000 0.447 45 P HA 0.176 nan 4.420 nan 0.000 0.268 45 P C -1.820 175.327 177.300 -0.256 0.000 1.205 45 P CA -1.392 61.467 63.100 -0.401 0.000 0.771 45 P CB 0.813 32.091 31.700 -0.703 0.000 0.858 46 P HA -0.161 nan 4.420 nan 0.000 0.216 46 P C 0.965 178.210 177.300 -0.092 0.000 1.153 46 P CA 1.814 64.857 63.100 -0.095 0.000 0.858 46 P CB 0.012 31.680 31.700 -0.054 0.000 0.789 47 K N -0.602 119.750 120.400 -0.079 0.000 2.585 47 K HA 0.032 4.351 4.320 -0.002 0.000 0.194 47 K C 1.375 177.933 176.600 -0.069 0.000 1.037 47 K CA 0.524 56.784 56.287 -0.045 0.000 0.964 47 K CB -0.251 32.256 32.500 0.011 0.000 0.787 47 K HN 0.294 nan 8.250 nan 0.000 0.488 48 L N -0.652 120.482 121.223 -0.148 0.000 3.410 48 L HA 0.107 4.446 4.340 -0.002 0.000 0.309 48 L C 1.105 177.875 176.870 -0.166 0.000 1.254 48 L CA -0.032 54.700 54.840 -0.179 0.000 1.048 48 L CB 0.478 42.338 42.059 -0.331 0.000 1.442 48 L HN 0.060 nan 8.230 nan 0.000 0.615 49 E N 1.146 121.267 120.200 -0.133 0.000 2.209 49 E HA -0.250 4.098 4.350 -0.002 0.000 0.196 49 E C 1.062 177.612 176.600 -0.084 0.000 0.993 49 E CA 1.819 58.155 56.400 -0.107 0.000 0.819 49 E CB 0.108 29.759 29.700 -0.081 0.000 0.745 49 E HN 0.673 nan 8.360 nan 0.000 0.477 50 D N -0.137 120.220 120.400 -0.072 0.000 2.348 50 D HA -0.036 4.603 4.640 -0.002 0.000 0.211 50 D C 0.452 176.717 176.300 -0.057 0.000 0.998 50 D CA 0.304 54.271 54.000 -0.055 0.000 0.873 50 D CB 0.212 40.987 40.800 -0.041 0.000 0.925 50 D HN -0.211 nan 8.370 nan 0.000 0.524 51 K N 1.107 121.461 120.400 -0.076 0.000 2.144 51 K HA 0.238 4.557 4.320 -0.002 0.000 0.270 51 K C 0.336 176.884 176.600 -0.087 0.000 1.005 51 K CA -0.363 55.878 56.287 -0.076 0.000 0.932 51 K CB 1.514 33.960 32.500 -0.090 0.000 1.021 51 K HN 0.270 nan 8.250 nan 0.000 0.462 52 S N 2.100 117.756 115.700 -0.074 0.000 2.572 52 S HA 0.104 4.573 4.470 -0.002 0.000 0.279 52 S C -1.243 173.289 174.600 -0.114 0.000 1.341 52 S CA -0.810 57.345 58.200 -0.076 0.000 1.043 52 S CB 0.680 63.847 63.200 -0.055 0.000 0.887 52 S HN 0.414 nan 8.310 nan 0.000 0.516 53 P HA -0.027 nan 4.420 nan 0.000 0.228 53 P C 0.050 177.217 177.300 -0.222 0.000 1.151 53 P CA 1.023 64.038 63.100 -0.141 0.000 0.770 53 P CB 0.006 31.654 31.700 -0.086 0.000 0.786 54 D N -0.425 119.846 120.400 -0.215 0.000 2.538 54 D HA 0.066 4.705 4.640 -0.002 0.000 0.231 54 D C 0.577 176.705 176.300 -0.287 0.000 1.229 54 D CA 0.117 53.911 54.000 -0.343 0.000 0.828 54 D CB 0.762 41.516 40.800 -0.076 0.000 1.035 54 D HN 0.238 nan 8.370 nan 0.000 0.495 55 S N 0.961 116.531 115.700 -0.216 0.000 2.624 55 S HA 0.208 4.677 4.470 -0.002 0.000 0.263 55 S C -1.250 173.319 174.600 -0.052 0.000 1.287 55 S CA -0.852 57.295 58.200 -0.088 0.000 0.990 55 S CB 1.636 64.793 63.200 -0.071 0.000 0.950 55 S HN -0.099 nan 8.310 nan 0.000 0.561 56 P HA -0.082 nan 4.420 nan 0.000 0.218 56 P C 0.807 178.167 177.300 0.101 0.000 1.149 56 P CA 1.185 64.361 63.100 0.125 0.000 0.817 56 P CB 0.020 31.780 31.700 0.101 0.000 0.785 57 E N -0.506 119.725 120.200 0.053 0.000 2.077 57 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 57 E C 2.117 178.666 176.600 -0.084 0.000 0.989 57 E CA 1.278 57.716 56.400 0.062 0.000 0.800 57 E CB -0.815 28.913 29.700 0.047 0.000 0.746 57 E HN 0.098 nan 8.360 nan 0.000 0.452 58 M N -0.670 118.842 119.600 -0.148 0.000 2.254 58 M HA -0.055 4.424 4.480 -0.002 0.000 0.265 58 M C 1.470 177.707 176.300 -0.105 0.000 1.066 58 M CA 1.677 56.860 55.300 -0.195 0.000 1.123 58 M CB -0.148 32.300 32.600 -0.253 0.000 1.388 58 M HN 0.192 nan 8.290 nan 0.000 0.425 59 H N -1.758 117.300 119.070 -0.021 0.000 2.428 59 H HA -0.112 4.443 4.556 -0.002 0.000 0.296 59 H C 1.598 176.942 175.328 0.027 0.000 1.062 59 H CA 1.367 57.419 56.048 0.006 0.000 1.350 59 H CB 0.143 29.941 29.762 0.059 0.000 1.403 59 H HN 0.436 nan 8.280 nan 0.000 0.533 60 D N -0.079 120.425 120.400 0.173 0.000 2.123 60 D HA -0.168 4.471 4.640 -0.002 0.000 0.200 60 D C 1.926 178.292 176.300 0.109 0.000 0.976 60 D CA 0.538 54.642 54.000 0.173 0.000 0.831 60 D CB -0.161 40.782 40.800 0.238 0.000 0.974 60 D HN 0.229 nan 8.370 nan 0.000 0.469 61 F N 1.381 121.184 119.950 -0.246 0.000 2.126 61 F HA -0.093 4.433 4.527 -0.002 0.000 0.299 61 F C 2.152 177.664 175.800 -0.480 0.000 1.096 61 F CA 1.534 59.230 58.000 -0.507 0.000 1.255 61 F CB -0.102 38.431 39.000 -0.778 0.000 0.997 61 F HN -0.134 nan 8.300 nan 0.000 0.479 62 R N -1.114 119.115 120.500 -0.452 0.000 2.148 62 R HA -0.164 4.175 4.340 -0.002 0.000 0.223 62 R C 2.403 178.305 176.300 -0.663 0.000 1.088 62 R CA 1.086 56.692 56.100 -0.824 0.000 0.985 62 R CB -0.851 28.863 30.300 -0.977 0.000 0.880 62 R HN 0.468 nan 8.270 nan 0.000 0.451 63 H N 0.294 119.179 119.070 -0.308 0.000 2.421 63 H HA -0.060 4.494 4.556 -0.002 0.000 0.298 63 H C 1.837 177.161 175.328 -0.007 0.000 1.087 63 H CA 1.639 57.718 56.048 0.053 0.000 1.330 63 H CB 0.067 29.941 29.762 0.186 0.000 1.388 63 H HN 0.279 nan 8.280 nan 0.000 0.526 64 G N -0.231 108.465 108.800 -0.173 0.000 2.442 64 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.219 64 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.219 64 G C 1.643 176.361 174.900 -0.302 0.000 1.141 64 G CA 0.561 45.498 45.100 -0.271 0.000 0.763 64 G HN 0.404 nan 8.290 nan 0.000 0.554 65 F N -1.004 118.779 119.950 -0.279 0.000 2.163 65 F HA 0.038 4.564 4.527 -0.002 0.000 0.297 65 F C 2.626 178.487 175.800 0.102 0.000 1.094 65 F CA 0.195 58.105 58.000 -0.149 0.000 1.290 65 F CB -0.071 38.771 39.000 -0.263 0.000 1.017 65 F HN 0.053 nan 8.300 nan 0.000 0.483 66 W N 1.119 122.574 121.300 0.259 0.000 2.317 66 W HA -0.228 4.431 4.660 -0.001 0.000 0.318 66 W C 2.309 178.845 176.519 0.029 0.000 1.227 66 W CA 1.442 58.895 57.345 0.180 0.000 1.269 66 W CB -1.229 28.257 29.460 0.044 0.000 1.155 66 W HN 0.070 nan 8.180 nan 0.000 0.484 67 I N -0.532 120.124 120.570 0.145 0.000 2.127 67 I HA -0.346 3.823 4.170 -0.002 0.000 0.241 67 I C 2.458 178.634 176.117 0.099 0.000 1.075 67 I CA 1.179 62.518 61.300 0.065 0.000 1.334 67 I CB -1.088 36.912 38.000 0.000 0.000 1.040 67 I HN -0.117 nan 8.210 nan 0.000 0.405 68 L N 1.089 122.377 121.223 0.108 0.000 1.971 68 L HA -0.239 4.100 4.340 -0.002 0.000 0.215 68 L C 2.399 179.354 176.870 0.141 0.000 1.072 68 L CA 1.976 56.886 54.840 0.117 0.000 0.758 68 L CB -0.521 41.638 42.059 0.166 0.000 0.889 68 L HN 0.119 nan 8.230 nan 0.000 0.433 69 I N -0.575 120.111 120.570 0.194 0.000 2.194 69 I HA -0.295 3.874 4.170 -0.002 0.000 0.246 69 I C 2.435 178.651 176.117 0.165 0.000 1.093 69 I CA 1.479 62.880 61.300 0.169 0.000 1.355 69 I CB -1.058 37.060 38.000 0.198 0.000 1.046 69 I HN 0.488 nan 8.210 nan 0.000 0.413 70 G N -0.308 108.599 108.800 0.178 0.000 2.418 70 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 70 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 70 G C 1.571 176.537 174.900 0.110 0.000 1.158 70 G CA 0.435 45.636 45.100 0.168 0.000 0.771 70 G HN 0.412 nan 8.290 nan 0.000 0.545 71 Q N -0.456 119.392 119.800 0.081 0.000 2.230 71 Q HA 0.122 4.461 4.340 -0.002 0.000 0.202 71 Q C 2.533 178.562 176.000 0.049 0.000 0.963 71 Q CA 0.530 56.361 55.803 0.046 0.000 0.866 71 Q CB -0.073 28.689 28.738 0.039 0.000 0.931 71 Q HN 0.546 nan 8.270 nan 0.000 0.452 72 I N -0.298 120.317 120.570 0.075 0.000 2.353 72 I HA -0.267 3.902 4.170 -0.002 0.000 0.248 72 I C 2.449 178.612 176.117 0.077 0.000 1.119 72 I CA 1.084 62.422 61.300 0.063 0.000 1.417 72 I CB -0.465 37.571 38.000 0.061 0.000 1.078 72 I HN 0.359 nan 8.210 nan 0.000 0.421 73 H N 0.915 119.973 119.070 -0.020 0.000 2.290 73 H HA -0.261 4.293 4.556 -0.002 0.000 0.298 73 H C 1.844 177.128 175.328 -0.072 0.000 1.087 73 H CA 2.224 58.229 56.048 -0.072 0.000 1.291 73 H CB 0.096 29.840 29.762 -0.029 0.000 1.369 73 H HN 0.263 nan 8.280 nan 0.000 0.492 74 D N -0.018 120.290 120.400 -0.153 0.000 2.144 74 D HA -0.059 4.580 4.640 -0.002 0.000 0.200 74 D C 2.355 178.652 176.300 -0.006 0.000 0.978 74 D CA 1.291 55.210 54.000 -0.134 0.000 0.833 74 D CB -0.255 40.469 40.800 -0.127 0.000 0.961 74 D HN 0.509 nan 8.370 nan 0.000 0.470 75 A N 0.233 123.054 122.820 0.002 0.000 1.883 75 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 75 A C 2.122 179.719 177.584 0.023 0.000 1.186 75 A CA 1.482 53.530 52.037 0.017 0.000 0.624 75 A CB -1.007 18.004 19.000 0.018 0.000 0.822 75 A HN 0.390 nan 8.150 nan 0.000 0.444 76 L N -0.648 120.577 121.223 0.003 0.000 1.989 76 L HA -0.219 4.120 4.340 -0.002 0.000 0.211 76 L C 2.366 179.248 176.870 0.021 0.000 1.071 76 L CA 2.499 57.331 54.840 -0.013 0.000 0.749 76 L CB -0.996 41.027 42.059 -0.060 0.000 0.890 76 L HN 0.530 nan 8.230 nan 0.000 0.431 77 H N -0.187 118.908 119.070 0.042 0.000 2.321 77 H HA -0.197 4.358 4.556 -0.001 0.000 0.295 77 H C 2.377 177.711 175.328 0.010 0.000 1.102 77 H CA 2.290 58.355 56.048 0.027 0.000 1.266 77 H CB -0.559 29.206 29.762 0.004 0.000 1.363 77 H HN 0.368 nan 8.280 nan 0.000 0.492 78 L N -0.128 121.173 121.223 0.131 0.000 2.079 78 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 78 L C 2.817 179.718 176.870 0.052 0.000 1.081 78 L CA 1.040 55.921 54.840 0.067 0.000 0.752 78 L CB -0.438 41.646 42.059 0.042 0.000 0.896 78 L HN 0.232 nan 8.230 nan 0.000 0.433 79 A N -0.017 122.832 122.820 0.048 0.000 1.929 79 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 79 A C 1.964 179.571 177.584 0.039 0.000 1.176 79 A CA 1.602 53.660 52.037 0.034 0.000 0.628 79 A CB -0.671 18.344 19.000 0.025 0.000 0.816 79 A HN 0.514 nan 8.150 nan 0.000 0.444 80 N N -0.286 118.448 118.700 0.056 0.000 2.381 80 N HA -0.110 4.629 4.740 -0.002 0.000 0.182 80 N C 0.977 176.518 175.510 0.053 0.000 1.025 80 N CA 0.946 54.032 53.050 0.060 0.000 0.888 80 N CB -0.062 38.483 38.487 0.097 0.000 0.965 80 N HN 0.602 nan 8.380 nan 0.000 0.438 81 E N -0.123 120.108 120.200 0.051 0.000 2.465 81 E HA 0.088 4.437 4.350 -0.002 0.000 0.191 81 E C 0.767 177.381 176.600 0.024 0.000 1.053 81 E CA -0.144 56.277 56.400 0.034 0.000 0.869 81 E CB 0.408 30.125 29.700 0.029 0.000 0.977 81 E HN 0.367 nan 8.360 nan 0.000 0.483 82 G N 2.524 111.339 108.800 0.025 0.000 2.160 82 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.251 82 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.251 82 G C 0.071 174.980 174.900 0.016 0.000 1.008 82 G CA 0.107 45.218 45.100 0.018 0.000 0.724 82 G HN 0.192 nan 8.290 nan 0.000 0.514 83 K N 0.843 121.254 120.400 0.018 0.000 2.229 83 K HA 0.453 4.772 4.320 -0.002 0.000 0.247 83 K C 1.644 178.253 176.600 0.015 0.000 1.117 83 K CA -0.383 55.913 56.287 0.015 0.000 1.036 83 K CB 1.272 33.781 32.500 0.015 0.000 1.654 83 K HN 0.105 nan 8.250 nan 0.000 0.405 84 V N 2.010 121.932 119.914 0.013 0.000 2.287 84 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 84 V C 2.119 178.220 176.094 0.012 0.000 1.053 84 V CA 1.721 64.029 62.300 0.013 0.000 1.027 84 V CB -0.288 31.541 31.823 0.011 0.000 0.646 84 V HN 0.632 nan 8.190 nan 0.000 0.447 85 K N -0.304 120.102 120.400 0.010 0.000 2.097 85 K HA -0.191 4.128 4.320 -0.002 0.000 0.205 85 K C 2.182 178.788 176.600 0.010 0.000 1.050 85 K CA 1.606 57.899 56.287 0.009 0.000 0.938 85 K CB -0.157 32.348 32.500 0.008 0.000 0.718 85 K HN 0.491 nan 8.250 nan 0.000 0.442 86 E N 0.660 120.866 120.200 0.010 0.000 2.106 86 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 86 E C 1.859 178.466 176.600 0.012 0.000 0.984 86 E CA 1.197 57.603 56.400 0.010 0.000 0.806 86 E CB -0.120 29.586 29.700 0.010 0.000 0.750 86 E HN 0.311 nan 8.360 nan 0.000 0.458 87 A N 0.829 123.658 122.820 0.015 0.000 1.873 87 A HA -0.259 4.060 4.320 -0.002 0.000 0.215 87 A C 2.070 179.663 177.584 0.015 0.000 1.186 87 A CA 1.519 53.566 52.037 0.017 0.000 0.616 87 A CB -0.501 18.510 19.000 0.019 0.000 0.823 87 A HN 0.189 nan 8.150 nan 0.000 0.442 88 Q N -0.694 119.115 119.800 0.014 0.000 2.170 88 Q HA -0.110 4.229 4.340 -0.002 0.000 0.203 88 Q C 2.341 178.349 176.000 0.013 0.000 0.976 88 Q CA 1.250 57.062 55.803 0.013 0.000 0.858 88 Q CB -0.370 28.376 28.738 0.012 0.000 0.907 88 Q HN 0.703 nan 8.270 nan 0.000 0.433 89 A N 0.869 123.696 122.820 0.011 0.000 1.930 89 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 89 A C 2.238 179.828 177.584 0.010 0.000 1.175 89 A CA 1.453 53.496 52.037 0.010 0.000 0.627 89 A CB -0.561 18.443 19.000 0.008 0.000 0.815 89 A HN 0.387 nan 8.150 nan 0.000 0.443 90 A N -0.291 122.536 122.820 0.011 0.000 1.968 90 A HA 0.291 4.610 4.320 -0.002 0.000 0.217 90 A C 2.432 180.025 177.584 0.014 0.000 1.169 90 A CA 1.638 53.681 52.037 0.011 0.000 0.638 90 A CB -0.807 18.200 19.000 0.011 0.000 0.812 90 A HN 0.924 nan 8.150 nan 0.000 0.446 91 A N -0.288 122.541 122.820 0.016 0.000 1.902 91 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 91 A C 1.955 179.549 177.584 0.017 0.000 1.181 91 A CA 1.669 53.717 52.037 0.018 0.000 0.623 91 A CB -0.422 18.589 19.000 0.019 0.000 0.818 91 A HN 0.399 nan 8.150 nan 0.000 0.443 92 E N -0.344 119.865 120.200 0.015 0.000 2.085 92 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 92 E C 2.125 178.732 176.600 0.011 0.000 0.994 92 E CA 1.407 57.815 56.400 0.014 0.000 0.801 92 E CB -0.329 29.378 29.700 0.012 0.000 0.743 92 E HN 0.793 nan 8.360 nan 0.000 0.453 93 Q N 0.094 119.901 119.800 0.010 0.000 2.119 93 Q HA -0.127 4.211 4.340 -0.002 0.000 0.201 93 Q C 2.233 178.238 176.000 0.008 0.000 0.972 93 Q CA 0.949 56.757 55.803 0.009 0.000 0.847 93 Q CB -0.052 28.691 28.738 0.008 0.000 0.903 93 Q HN 0.229 nan 8.270 nan 0.000 0.433 94 L N -0.801 120.429 121.223 0.012 0.000 2.549 94 L HA -0.030 4.309 4.340 -0.002 0.000 0.229 94 L C 1.755 178.627 176.870 0.003 0.000 1.158 94 L CA 1.583 56.431 54.840 0.013 0.000 0.842 94 L CB -0.329 41.743 42.059 0.023 0.000 0.952 94 L HN -0.064 nan 8.230 nan 0.000 0.452 95 K N -0.578 119.825 120.400 0.005 0.000 2.217 95 K HA -0.047 4.272 4.320 -0.002 0.000 0.202 95 K C 1.842 178.434 176.600 -0.013 0.000 1.051 95 K CA 1.127 57.415 56.287 0.001 0.000 0.952 95 K CB -0.192 32.316 32.500 0.012 0.000 0.736 95 K HN 0.550 nan 8.250 nan 0.000 0.453 96 C N 0.363 119.658 119.300 -0.009 0.000 2.419 96 C HA -0.063 4.396 4.460 -0.002 0.000 0.281 96 C C 2.393 177.363 174.990 -0.032 0.000 1.336 96 C CA 1.164 60.174 59.018 -0.013 0.000 1.770 96 C CB -0.795 26.943 27.740 -0.003 0.000 1.929 96 C HN 0.555 nan 8.230 nan 0.000 0.509 97 T N -0.298 114.233 114.554 -0.038 0.000 2.896 97 T HA -0.112 4.237 4.350 -0.002 0.000 0.263 97 T C 1.798 176.414 174.700 -0.140 0.000 1.050 97 T CA 1.551 63.613 62.100 -0.063 0.000 1.140 97 T CB -0.319 68.528 68.868 -0.035 0.000 0.877 97 T HN 0.626 nan 8.240 nan 0.000 0.457 98 C N 2.166 121.374 119.300 -0.152 0.000 2.436 98 C HA -0.065 4.394 4.460 -0.002 0.000 0.277 98 C C 2.633 177.330 174.990 -0.487 0.000 1.241 98 C CA 0.472 59.295 59.018 -0.326 0.000 1.721 98 C CB -1.487 26.156 27.740 -0.162 0.000 2.043 98 C HN 0.651 nan 8.230 nan 0.000 0.472 99 N N 1.650 120.239 118.700 -0.185 0.000 2.120 99 N HA -0.113 4.626 4.740 -0.002 0.000 0.188 99 N C 1.929 177.401 175.510 -0.064 0.000 1.024 99 N CA 1.273 54.285 53.050 -0.062 0.000 0.852 99 N CB -0.275 38.210 38.487 -0.003 0.000 1.003 99 N HN 0.540 nan 8.380 nan 0.000 0.424 100 A N 0.858 123.629 122.820 -0.082 0.000 1.865 100 A HA -0.242 4.076 4.320 -0.002 0.000 0.217 100 A C 2.570 180.114 177.584 -0.067 0.000 1.191 100 A CA 1.456 53.457 52.037 -0.060 0.000 0.623 100 A CB -1.329 17.643 19.000 -0.046 0.000 0.826 100 A HN 0.564 nan 8.150 nan 0.000 0.444 101 C N -0.812 118.421 119.300 -0.111 0.000 2.432 101 C HA -0.132 4.327 4.460 -0.002 0.000 0.277 101 C C 2.592 177.641 174.990 0.099 0.000 1.249 101 C CA 1.451 60.451 59.018 -0.029 0.000 1.725 101 C CB -1.683 25.958 27.740 -0.166 0.000 2.028 101 C HN 0.749 nan 8.230 nan 0.000 0.477 102 H N -0.404 118.693 119.070 0.045 0.000 2.352 102 H HA -0.187 4.368 4.556 -0.002 0.000 0.299 102 H C 2.423 177.757 175.328 0.010 0.000 1.097 102 H CA 1.859 57.938 56.048 0.052 0.000 1.311 102 H CB -0.165 29.621 29.762 0.040 0.000 1.377 102 H HN 0.627 nan 8.280 nan 0.000 0.504 103 Q N 0.440 120.298 119.800 0.098 0.000 2.170 103 Q HA -0.159 4.180 4.340 -0.002 0.000 0.203 103 Q C 2.144 178.106 176.000 -0.065 0.000 0.976 103 Q CA 1.214 57.025 55.803 0.014 0.000 0.858 103 Q CB 0.096 28.827 28.738 -0.012 0.000 0.907 103 Q HN 0.368 nan 8.270 nan 0.000 0.433 104 K N -0.852 119.458 120.400 -0.150 0.000 2.284 104 K HA -0.038 4.281 4.320 -0.002 0.000 0.198 104 K C 0.575 176.842 176.600 -0.555 0.000 1.048 104 K CA 0.691 56.720 56.287 -0.431 0.000 0.987 104 K CB 0.433 32.539 32.500 -0.656 0.000 0.800 104 K HN 0.184 nan 8.250 nan 0.000 0.486 105 Y N -0.490 119.861 120.300 0.085 0.000 2.563 105 Y HA 0.270 4.819 4.550 -0.002 0.000 0.250 105 Y C 0.743 176.677 175.900 0.056 0.000 1.126 105 Y CA -0.884 57.260 58.100 0.075 0.000 1.231 105 Y CB 0.902 39.453 38.460 0.151 0.000 1.288 105 Y HN -0.136 nan 8.280 nan 0.000 0.537 106 R N 0.000 120.613 120.500 0.188 0.000 2.786 106 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 106 R CA 0.000 56.157 56.100 0.095 0.000 0.921 106 R CB 0.000 30.315 30.300 0.025 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535