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 3m15_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHAALHLAN EGKVKEAQAA AEQLKTTCNA 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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 D N 0.989 121.398 120.400 0.015 0.000 2.443 2 D HA 0.177 4.806 4.640 -0.020 0.000 0.239 2 D C 1.596 177.914 176.300 0.031 0.000 1.136 2 D CA -0.196 53.817 54.000 0.022 0.000 0.879 2 D CB 0.790 41.604 40.800 0.023 0.000 1.195 2 D HN 0.480 nan 8.370 nan 0.000 0.443 3 L N 2.222 123.472 121.223 0.045 0.000 2.013 3 L HA -0.240 4.088 4.340 -0.020 0.000 0.212 3 L C 2.287 179.209 176.870 0.086 0.000 1.073 3 L CA 1.573 56.459 54.840 0.077 0.000 0.753 3 L CB -0.158 41.973 42.059 0.121 0.000 0.890 3 L HN 0.508 nan 8.230 nan 0.000 0.432 4 E N -0.394 119.848 120.200 0.070 0.000 2.085 4 E HA -0.266 4.072 4.350 -0.020 0.000 0.194 4 E C 1.549 178.181 176.600 0.054 0.000 0.994 4 E CA 1.561 57.999 56.400 0.063 0.000 0.801 4 E CB -0.755 28.972 29.700 0.045 0.000 0.743 4 E HN 0.558 nan 8.360 nan 0.000 0.453 5 D N 0.961 121.386 120.400 0.042 0.000 2.144 5 D HA -0.089 4.540 4.640 -0.020 0.000 0.200 5 D C 1.670 177.994 176.300 0.040 0.000 0.978 5 D CA 0.625 54.645 54.000 0.035 0.000 0.833 5 D CB -0.319 40.496 40.800 0.024 0.000 0.961 5 D HN 0.123 nan 8.370 nan 0.000 0.470 6 N N 0.311 119.037 118.700 0.044 0.000 2.223 6 N HA -0.084 4.644 4.740 -0.020 0.000 0.185 6 N C 1.717 177.272 175.510 0.076 0.000 1.016 6 N CA 0.694 53.771 53.050 0.045 0.000 0.863 6 N CB -0.087 38.414 38.487 0.023 0.000 0.983 6 N HN 0.183 nan 8.380 nan 0.000 0.429 7 M N 0.520 120.181 119.600 0.102 0.000 2.288 7 M HA 0.024 4.492 4.480 -0.020 0.000 0.266 7 M C 1.518 177.874 176.300 0.093 0.000 1.072 7 M CA 0.859 56.237 55.300 0.130 0.000 1.132 7 M CB -0.632 32.064 32.600 0.160 0.000 1.386 7 M HN 0.021 nan 8.290 nan 0.000 0.432 8 E N 0.120 120.361 120.200 0.067 0.000 2.077 8 E HA -0.098 4.240 4.350 -0.020 0.000 0.193 8 E C 2.028 178.654 176.600 0.044 0.000 0.989 8 E CA 1.417 57.847 56.400 0.050 0.000 0.800 8 E CB -0.609 29.113 29.700 0.037 0.000 0.746 8 E HN 0.415 nan 8.360 nan 0.000 0.452 9 T N 1.932 116.511 114.554 0.042 0.000 2.788 9 T HA -0.116 4.222 4.350 -0.020 0.000 0.268 9 T C 1.791 176.514 174.700 0.038 0.000 1.044 9 T CA 0.623 62.743 62.100 0.034 0.000 1.139 9 T CB -0.094 68.791 68.868 0.027 0.000 0.867 9 T HN -0.017 nan 8.240 nan 0.000 0.454 10 L N 1.730 122.986 121.223 0.055 0.000 2.017 10 L HA -0.016 4.312 4.340 -0.020 0.000 0.208 10 L C 2.307 179.209 176.870 0.052 0.000 1.073 10 L CA 1.661 56.537 54.840 0.059 0.000 0.745 10 L CB -1.536 40.576 42.059 0.088 0.000 0.894 10 L HN 0.321 nan 8.230 nan 0.000 0.432 11 N N -0.512 118.224 118.700 0.061 0.000 2.080 11 N HA -0.191 4.537 4.740 -0.020 0.000 0.189 11 N C 1.493 177.025 175.510 0.036 0.000 1.036 11 N CA 1.519 54.601 53.050 0.054 0.000 0.846 11 N CB 0.009 38.532 38.487 0.060 0.000 1.015 11 N HN 0.218 nan 8.380 nan 0.000 0.423 12 D N -0.094 120.325 120.400 0.031 0.000 2.116 12 D HA -0.152 4.476 4.640 -0.020 0.000 0.193 12 D C 1.376 177.686 176.300 0.017 0.000 0.998 12 D CA 1.275 55.288 54.000 0.022 0.000 0.836 12 D CB -0.685 40.127 40.800 0.019 0.000 0.951 12 D HN 0.476 nan 8.370 nan 0.000 0.449 13 N N -0.295 118.415 118.700 0.017 0.000 2.409 13 N HA -0.048 4.680 4.740 -0.020 0.000 0.179 13 N C 1.550 177.065 175.510 0.008 0.000 1.032 13 N CA -0.035 53.021 53.050 0.010 0.000 0.898 13 N CB 0.056 38.547 38.487 0.007 0.000 0.971 13 N HN -0.015 nan 8.380 nan 0.000 0.441 14 L N 1.567 122.798 121.223 0.013 0.000 2.056 14 L HA -0.073 4.255 4.340 -0.020 0.000 0.207 14 L C 1.690 178.566 176.870 0.009 0.000 1.078 14 L CA 1.735 56.582 54.840 0.011 0.000 0.749 14 L CB -0.354 41.715 42.059 0.017 0.000 0.901 14 L HN 0.022 nan 8.230 nan 0.000 0.433 15 K N -1.387 119.021 120.400 0.012 0.000 2.057 15 K HA -0.129 4.179 4.320 -0.020 0.000 0.207 15 K C 1.953 178.557 176.600 0.006 0.000 1.049 15 K CA 1.461 57.754 56.287 0.010 0.000 0.931 15 K CB -0.357 32.151 32.500 0.012 0.000 0.714 15 K HN 0.192 nan 8.250 nan 0.000 0.440 16 V N 1.865 121.782 119.914 0.005 0.000 2.392 16 V HA -0.266 3.843 4.120 -0.020 0.000 0.249 16 V C 2.138 178.232 176.094 -0.001 0.000 1.059 16 V CA 1.667 63.968 62.300 0.002 0.000 1.051 16 V CB -0.402 31.422 31.823 0.001 0.000 0.658 16 V HN 0.289 nan 8.190 nan 0.000 0.455 17 I N -0.284 120.285 120.570 -0.001 0.000 2.202 17 I HA -0.214 3.945 4.170 -0.020 0.000 0.242 17 I C 2.490 178.606 176.117 -0.002 0.000 1.091 17 I CA 1.521 62.819 61.300 -0.003 0.000 1.368 17 I CB -0.413 37.584 38.000 -0.004 0.000 1.058 17 I HN 0.355 nan 8.210 nan 0.000 0.410 18 E N 0.825 121.026 120.200 0.001 0.000 2.209 18 E HA -0.227 4.111 4.350 -0.020 0.000 0.196 18 E C 1.613 178.213 176.600 0.001 0.000 0.993 18 E CA 1.064 57.465 56.400 0.001 0.000 0.819 18 E CB -0.007 29.695 29.700 0.004 0.000 0.745 18 E HN 0.444 nan 8.360 nan 0.000 0.477 19 K N 0.022 120.423 120.400 0.001 0.000 2.358 19 K HA 0.244 4.552 4.320 -0.020 0.000 0.200 19 K C 0.159 176.759 176.600 -0.001 0.000 1.030 19 K CA -0.251 56.036 56.287 0.000 0.000 1.097 19 K CB 1.019 33.520 32.500 0.001 0.000 0.862 19 K HN -0.019 nan 8.250 nan 0.000 0.534 20 A N 1.431 124.249 122.820 -0.003 0.000 2.466 20 A HA -0.023 4.285 4.320 -0.020 0.000 0.238 20 A C 0.346 177.927 177.584 -0.004 0.000 1.074 20 A CA 0.123 52.158 52.037 -0.004 0.000 0.774 20 A CB 0.228 19.224 19.000 -0.006 0.000 1.015 20 A HN 0.120 nan 8.150 nan 0.000 0.498 21 D N -0.261 120.136 120.400 -0.005 0.000 2.327 21 D HA 0.060 4.689 4.640 -0.020 0.000 0.205 21 D C 0.083 176.380 176.300 -0.005 0.000 0.989 21 D CA 1.192 55.189 54.000 -0.004 0.000 0.873 21 D CB 0.098 40.895 40.800 -0.004 0.000 0.955 21 D HN 0.781 nan 8.370 nan 0.000 0.515 22 N N -1.550 117.146 118.700 -0.007 0.000 3.039 22 N HA 0.378 5.106 4.740 -0.020 0.000 0.257 22 N C 0.311 175.815 175.510 -0.010 0.000 1.497 22 N CA -0.341 52.704 53.050 -0.008 0.000 0.861 22 N CB 0.769 39.251 38.487 -0.008 0.000 1.479 22 N HN -0.222 nan 8.380 nan 0.000 0.547 23 A N -0.047 122.765 122.820 -0.012 0.000 1.873 23 A HA 0.197 4.505 4.320 -0.020 0.000 0.215 23 A C 2.117 179.689 177.584 -0.020 0.000 1.186 23 A CA 2.196 54.224 52.037 -0.016 0.000 0.616 23 A CB -1.609 17.382 19.000 -0.015 0.000 0.823 23 A HN 0.954 nan 8.150 nan 0.000 0.442 24 A N -0.544 122.264 122.820 -0.019 0.000 1.958 24 A HA -0.301 4.007 4.320 -0.020 0.000 0.221 24 A C 2.114 179.685 177.584 -0.022 0.000 1.178 24 A CA 2.024 54.049 52.037 -0.021 0.000 0.642 24 A CB -0.581 18.409 19.000 -0.017 0.000 0.816 24 A HN 0.702 nan 8.150 nan 0.000 0.453 25 Q N -1.077 118.713 119.800 -0.017 0.000 2.163 25 Q HA -0.004 4.324 4.340 -0.020 0.000 0.198 25 Q C 2.146 178.135 176.000 -0.018 0.000 0.954 25 Q CA 1.149 56.943 55.803 -0.016 0.000 0.851 25 Q CB -0.182 28.549 28.738 -0.011 0.000 0.928 25 Q HN 0.491 nan 8.270 nan 0.000 0.459 26 V N 1.754 121.657 119.914 -0.019 0.000 2.295 26 V HA -0.265 3.843 4.120 -0.020 0.000 0.246 26 V C 2.328 178.403 176.094 -0.030 0.000 1.049 26 V CA 1.790 64.077 62.300 -0.021 0.000 1.024 26 V CB -0.522 31.290 31.823 -0.019 0.000 0.648 26 V HN 0.322 nan 8.190 nan 0.000 0.447 27 K N -0.006 120.371 120.400 -0.037 0.000 2.097 27 K HA -0.264 4.044 4.320 -0.020 0.000 0.206 27 K C 1.736 178.305 176.600 -0.051 0.000 1.049 27 K CA 2.262 58.517 56.287 -0.054 0.000 0.933 27 K CB -0.256 32.209 32.500 -0.058 0.000 0.717 27 K HN 0.491 nan 8.250 nan 0.000 0.442 28 D N -0.224 120.153 120.400 -0.038 0.000 2.149 28 D HA -0.047 4.581 4.640 -0.020 0.000 0.201 28 D C 1.646 177.930 176.300 -0.027 0.000 0.972 28 D CA 1.137 55.117 54.000 -0.032 0.000 0.835 28 D CB 0.100 40.885 40.800 -0.025 0.000 0.966 28 D HN 0.353 nan 8.370 nan 0.000 0.476 29 A N -0.151 122.655 122.820 -0.023 0.000 1.968 29 A HA -0.033 4.275 4.320 -0.020 0.000 0.217 29 A C 2.077 179.648 177.584 -0.020 0.000 1.169 29 A CA 0.633 52.660 52.037 -0.017 0.000 0.638 29 A CB -0.487 18.506 19.000 -0.011 0.000 0.812 29 A HN 0.205 nan 8.150 nan 0.000 0.446 30 L N -0.893 120.311 121.223 -0.032 0.000 2.056 30 L HA -0.135 4.193 4.340 -0.020 0.000 0.207 30 L C 2.793 179.638 176.870 -0.043 0.000 1.078 30 L CA 1.673 56.490 54.840 -0.038 0.000 0.749 30 L CB -0.804 41.222 42.059 -0.055 0.000 0.901 30 L HN 0.327 nan 8.230 nan 0.000 0.433 31 T N -0.171 114.352 114.554 -0.051 0.000 2.665 31 T HA -0.257 4.081 4.350 -0.020 0.000 0.268 31 T C 1.890 176.571 174.700 -0.032 0.000 1.035 31 T CA 1.600 63.670 62.100 -0.050 0.000 1.151 31 T CB -0.135 68.703 68.868 -0.050 0.000 0.862 31 T HN 0.278 nan 8.240 nan 0.000 0.438 32 K N 0.488 120.874 120.400 -0.023 0.000 2.057 32 K HA 0.044 4.352 4.320 -0.020 0.000 0.207 32 K C 2.447 179.044 176.600 -0.005 0.000 1.049 32 K CA 1.236 57.516 56.287 -0.012 0.000 0.931 32 K CB -0.252 32.243 32.500 -0.008 0.000 0.714 32 K HN 0.326 nan 8.250 nan 0.000 0.440 33 M N 0.439 120.037 119.600 -0.003 0.000 2.108 33 M HA -0.207 4.261 4.480 -0.020 0.000 0.261 33 M C 2.447 178.752 176.300 0.009 0.000 1.066 33 M CA 1.721 57.026 55.300 0.008 0.000 1.107 33 M CB -0.435 32.169 32.600 0.006 0.000 1.356 33 M HN 0.253 nan 8.290 nan 0.000 0.406 34 A N 0.462 123.278 122.820 -0.006 0.000 1.865 34 A HA -0.115 4.193 4.320 -0.020 0.000 0.217 34 A C 2.390 179.968 177.584 -0.009 0.000 1.191 34 A CA 2.104 54.136 52.037 -0.009 0.000 0.623 34 A CB -1.116 17.871 19.000 -0.022 0.000 0.826 34 A HN 0.507 nan 8.150 nan 0.000 0.444 35 A N -0.116 122.695 122.820 -0.014 0.000 1.873 35 A HA 0.030 4.339 4.320 -0.020 0.000 0.218 35 A C 2.556 180.133 177.584 -0.012 0.000 1.193 35 A CA 2.735 54.763 52.037 -0.015 0.000 0.629 35 A CB -1.209 17.782 19.000 -0.015 0.000 0.826 35 A HN 1.189 nan 8.150 nan 0.000 0.447 36 A N -0.511 122.308 122.820 -0.002 0.000 1.902 36 A HA 0.181 4.490 4.320 -0.020 0.000 0.217 36 A C 2.514 180.091 177.584 -0.012 0.000 1.181 36 A CA 2.192 54.229 52.037 0.000 0.000 0.623 36 A CB -1.019 17.993 19.000 0.020 0.000 0.818 36 A HN 1.144 nan 8.150 nan 0.000 0.443 37 A N -0.285 122.548 122.820 0.021 0.000 1.930 37 A HA 0.234 4.542 4.320 -0.020 0.000 0.217 37 A C 2.461 180.046 177.584 0.002 0.000 1.175 37 A CA 1.825 53.896 52.037 0.057 0.000 0.627 37 A CB -0.890 18.199 19.000 0.148 0.000 0.815 37 A HN 1.000 nan 8.150 nan 0.000 0.443 38 A N 0.012 122.831 122.820 -0.002 0.000 1.902 38 A HA -0.211 4.097 4.320 -0.020 0.000 0.217 38 A C 1.832 179.408 177.584 -0.014 0.000 1.181 38 A CA 2.129 54.156 52.037 -0.016 0.000 0.623 38 A CB -0.697 18.277 19.000 -0.043 0.000 0.818 38 A HN 0.565 nan 8.150 nan 0.000 0.443 39 D N -0.633 119.744 120.400 -0.039 0.000 2.144 39 D HA 0.050 4.678 4.640 -0.020 0.000 0.200 39 D C 1.944 178.192 176.300 -0.087 0.000 0.978 39 D CA 1.223 55.201 54.000 -0.036 0.000 0.833 39 D CB -0.131 40.650 40.800 -0.031 0.000 0.961 39 D HN 0.347 nan 8.370 nan 0.000 0.470 40 A N -0.519 122.152 122.820 -0.248 0.000 2.067 40 A HA -0.086 4.222 4.320 -0.020 0.000 0.219 40 A C 1.908 179.085 177.584 -0.678 0.000 1.158 40 A CA 0.821 52.543 52.037 -0.526 0.000 0.661 40 A CB -1.317 17.147 19.000 -0.894 0.000 0.801 40 A HN 0.576 nan 8.150 nan 0.000 0.452 41 W N 2.000 122.903 121.300 -0.661 0.000 2.290 41 W HA -0.333 4.313 4.660 -0.023 0.000 0.311 41 W C 2.227 178.707 176.519 -0.065 0.000 1.238 41 W CA 2.898 60.047 57.345 -0.327 0.000 1.255 41 W CB -0.108 29.306 29.460 -0.077 0.000 1.145 41 W HN 0.425 nan 8.180 nan 0.000 0.506 42 S N -0.965 114.861 115.700 0.210 0.000 2.634 42 S HA 0.519 4.977 4.470 -0.020 0.000 0.221 42 S C 0.496 175.150 174.600 0.090 0.000 0.952 42 S CA -0.077 58.238 58.200 0.191 0.000 0.930 42 S CB -0.529 62.815 63.200 0.241 0.000 0.780 42 S HN 0.280 nan 8.310 nan 0.000 0.498 43 A N 1.608 124.479 122.820 0.085 0.000 2.340 43 A HA 0.600 4.908 4.320 -0.020 0.000 0.268 43 A C 0.237 177.864 177.584 0.072 0.000 1.100 43 A CA -0.398 51.695 52.037 0.093 0.000 0.803 43 A CB 0.267 19.332 19.000 0.108 0.000 1.043 43 A HN 0.290 nan 8.150 nan 0.000 0.488 44 T N 4.811 119.335 114.554 -0.049 0.000 2.743 44 T HA 0.509 4.847 4.350 -0.020 0.000 0.292 44 T C -2.365 172.202 174.700 -0.222 0.000 0.972 44 T CA -0.774 61.204 62.100 -0.204 0.000 0.967 44 T CB 0.865 69.651 68.868 -0.137 0.000 0.926 44 T HN 0.612 nan 8.240 nan 0.000 0.459 45 P HA 0.205 nan 4.420 nan 0.000 0.272 45 P C -2.194 175.010 177.300 -0.160 0.000 1.223 45 P CA -1.453 61.494 63.100 -0.254 0.000 0.784 45 P CB 0.562 32.007 31.700 -0.424 0.000 0.923 46 P HA -0.150 nan 4.420 nan 0.000 0.215 46 P C 1.333 178.602 177.300 -0.052 0.000 1.157 46 P CA 1.867 64.939 63.100 -0.046 0.000 0.874 46 P CB -0.032 31.660 31.700 -0.013 0.000 0.790 47 K N -1.180 119.197 120.400 -0.039 0.000 2.574 47 K HA 0.046 4.354 4.320 -0.020 0.000 0.193 47 K C 0.914 177.488 176.600 -0.043 0.000 1.035 47 K CA 0.692 56.971 56.287 -0.013 0.000 0.982 47 K CB -0.448 32.081 32.500 0.048 0.000 0.795 47 K HN 0.152 nan 8.250 nan 0.000 0.491 48 L N -0.809 120.337 121.223 -0.128 0.000 3.366 48 L HA 0.219 4.547 4.340 -0.020 0.000 0.304 48 L C 0.684 177.465 176.870 -0.148 0.000 1.292 48 L CA -0.139 54.604 54.840 -0.162 0.000 1.012 48 L CB 0.599 42.470 42.059 -0.314 0.000 1.414 48 L HN 0.028 nan 8.230 nan 0.000 0.603 49 E N 1.027 121.165 120.200 -0.103 0.000 2.150 49 E HA -0.185 4.153 4.350 -0.020 0.000 0.193 49 E C 0.931 177.497 176.600 -0.057 0.000 0.985 49 E CA 1.384 57.737 56.400 -0.078 0.000 0.814 49 E CB 0.253 29.919 29.700 -0.057 0.000 0.752 49 E HN 0.532 nan 8.360 nan 0.000 0.466 50 D N -0.004 120.369 120.400 -0.046 0.000 2.325 50 D HA -0.016 4.613 4.640 -0.020 0.000 0.234 50 D C -0.134 176.146 176.300 -0.034 0.000 1.122 50 D CA 0.198 54.178 54.000 -0.033 0.000 0.850 50 D CB 0.138 40.925 40.800 -0.021 0.000 0.921 50 D HN -0.182 nan 8.370 nan 0.000 0.513 51 K N 0.539 120.908 120.400 -0.052 0.000 2.244 51 K HA 0.290 4.598 4.320 -0.020 0.000 0.260 51 K C -0.223 176.346 176.600 -0.053 0.000 0.951 51 K CA -0.714 55.543 56.287 -0.051 0.000 0.826 51 K CB 1.982 34.439 32.500 -0.070 0.000 1.108 51 K HN 0.033 nan 8.250 nan 0.000 0.433 52 S N 3.089 118.769 115.700 -0.034 0.000 2.558 52 S HA 0.049 4.508 4.470 -0.020 0.000 0.288 52 S C -1.436 173.146 174.600 -0.031 0.000 1.318 52 S CA -0.713 57.471 58.200 -0.027 0.000 1.056 52 S CB 0.408 63.599 63.200 -0.016 0.000 0.853 52 S HN 0.280 nan 8.310 nan 0.000 0.505 53 P HA -0.094 nan 4.420 nan 0.000 0.216 53 P C 0.567 177.866 177.300 -0.001 0.000 1.150 53 P CA 1.156 64.245 63.100 -0.019 0.000 0.837 53 P CB -0.074 31.626 31.700 -0.000 0.000 0.786 54 D N -1.050 119.353 120.400 0.005 0.000 2.336 54 D HA -0.003 4.625 4.640 -0.020 0.000 0.228 54 D C 0.032 176.332 176.300 0.001 0.000 1.120 54 D CA -0.093 53.914 54.000 0.012 0.000 0.839 54 D CB -0.650 40.154 40.800 0.007 0.000 0.932 54 D HN 0.126 nan 8.370 nan 0.000 0.509 55 S N -0.543 115.158 115.700 0.003 0.000 2.646 55 S HA 0.396 4.854 4.470 -0.020 0.000 0.276 55 S C -1.672 172.948 174.600 0.034 0.000 1.222 55 S CA -1.077 57.125 58.200 0.002 0.000 1.014 55 S CB 2.020 65.216 63.200 -0.007 0.000 0.991 55 S HN -0.244 nan 8.310 nan 0.000 0.533 56 P HA -0.144 nan 4.420 nan 0.000 0.216 56 P C 1.033 178.415 177.300 0.137 0.000 1.154 56 P CA 1.403 64.558 63.100 0.092 0.000 0.865 56 P CB -0.014 31.728 31.700 0.070 0.000 0.789 57 E N -1.403 118.846 120.200 0.081 0.000 2.077 57 E HA -0.133 4.205 4.350 -0.020 0.000 0.193 57 E C 2.025 178.545 176.600 -0.133 0.000 0.989 57 E CA 1.268 57.691 56.400 0.037 0.000 0.800 57 E CB -0.709 29.002 29.700 0.018 0.000 0.746 57 E HN 0.152 nan 8.360 nan 0.000 0.452 58 M N -0.585 118.969 119.600 -0.077 0.000 2.349 58 M HA -0.047 4.421 4.480 -0.020 0.000 0.266 58 M C 2.033 178.334 176.300 0.002 0.000 1.076 58 M CA 1.195 56.447 55.300 -0.080 0.000 1.126 58 M CB -0.679 31.873 32.600 -0.080 0.000 1.392 58 M HN 0.224 nan 8.290 nan 0.000 0.440 59 H N 0.283 119.325 119.070 -0.046 0.000 2.326 59 H HA -0.165 4.388 4.556 -0.006 0.000 0.301 59 H C 1.716 177.044 175.328 0.000 0.000 1.081 59 H CA 2.533 58.561 56.048 -0.033 0.000 1.334 59 H CB -0.123 29.625 29.762 -0.023 0.000 1.385 59 H HN 0.338 nan 8.280 nan 0.000 0.504 60 D N -0.905 119.466 120.400 -0.048 0.000 2.149 60 D HA -0.160 4.468 4.640 -0.020 0.000 0.201 60 D C 2.072 178.380 176.300 0.014 0.000 0.972 60 D CA 0.791 54.790 54.000 -0.002 0.000 0.835 60 D CB -0.479 40.449 40.800 0.215 0.000 0.966 60 D HN 0.357 nan 8.370 nan 0.000 0.476 61 F N 1.576 121.366 119.950 -0.268 0.000 2.043 61 F HA -0.173 4.340 4.527 -0.022 0.000 0.297 61 F C 2.309 177.969 175.800 -0.233 0.000 1.121 61 F CA 1.820 59.604 58.000 -0.359 0.000 1.199 61 F CB -0.259 38.432 39.000 -0.515 0.000 0.968 61 F HN -0.131 nan 8.300 nan 0.000 0.478 62 R N -1.009 119.346 120.500 -0.241 0.000 2.091 62 R HA -0.242 4.086 4.340 -0.020 0.000 0.238 62 R C 2.439 178.580 176.300 -0.265 0.000 1.136 62 R CA 1.653 57.421 56.100 -0.555 0.000 0.959 62 R CB -1.200 28.531 30.300 -0.949 0.000 0.856 62 R HN 0.533 nan 8.270 nan 0.000 0.437 63 H N -0.001 118.925 119.070 -0.241 0.000 2.422 63 H HA -0.094 4.453 4.556 -0.015 0.000 0.298 63 H C 1.965 177.295 175.328 0.003 0.000 1.098 63 H CA 1.337 57.348 56.048 -0.061 0.000 1.315 63 H CB 0.028 29.663 29.762 -0.212 0.000 1.382 63 H HN 0.330 nan 8.280 nan 0.000 0.523 64 G N -0.029 108.610 108.800 -0.269 0.000 2.442 64 G HA2 -0.268 3.680 3.960 -0.020 0.000 0.219 64 G HA3 -0.268 3.680 3.960 -0.020 0.000 0.219 64 G C 1.419 176.060 174.900 -0.432 0.000 1.141 64 G CA 0.789 45.623 45.100 -0.444 0.000 0.763 64 G HN 0.379 nan 8.290 nan 0.000 0.554 65 F N -1.596 118.280 119.950 -0.125 0.000 2.293 65 F HA 0.159 4.673 4.527 -0.021 0.000 0.297 65 F C 2.372 178.276 175.800 0.174 0.000 1.089 65 F CA 0.256 58.272 58.000 0.026 0.000 1.377 65 F CB -0.275 38.777 39.000 0.086 0.000 1.051 65 F HN 0.189 nan 8.300 nan 0.000 0.511 66 W N 1.405 122.865 121.300 0.267 0.000 2.317 66 W HA -0.265 4.388 4.660 -0.010 0.000 0.318 66 W C 2.194 178.683 176.519 -0.050 0.000 1.227 66 W CA 2.108 59.537 57.345 0.140 0.000 1.269 66 W CB -0.492 29.069 29.460 0.168 0.000 1.155 66 W HN -0.035 nan 8.180 nan 0.000 0.484 67 I N -0.423 120.200 120.570 0.088 0.000 2.179 67 I HA -0.326 3.832 4.170 -0.020 0.000 0.242 67 I C 2.364 178.436 176.117 -0.075 0.000 1.088 67 I CA 1.321 62.616 61.300 -0.008 0.000 1.357 67 I CB -0.860 37.083 38.000 -0.095 0.000 1.051 67 I HN 0.008 nan 8.210 nan 0.000 0.409 68 L N 0.582 121.765 121.223 -0.065 0.000 2.079 68 L HA -0.203 4.126 4.340 -0.020 0.000 0.210 68 L C 2.219 179.064 176.870 -0.041 0.000 1.081 68 L CA 1.864 56.676 54.840 -0.047 0.000 0.752 68 L CB -0.372 41.672 42.059 -0.025 0.000 0.896 68 L HN 0.152 nan 8.230 nan 0.000 0.433 69 I N -1.186 119.343 120.570 -0.068 0.000 2.353 69 I HA -0.157 4.001 4.170 -0.020 0.000 0.248 69 I C 2.363 178.385 176.117 -0.160 0.000 1.119 69 I CA 1.127 62.364 61.300 -0.106 0.000 1.417 69 I CB -0.763 37.148 38.000 -0.149 0.000 1.078 69 I HN 0.364 nan 8.210 nan 0.000 0.421 70 G N -0.027 108.608 108.800 -0.275 0.000 2.408 70 G HA2 -0.206 3.742 3.960 -0.020 0.000 0.217 70 G HA3 -0.206 3.742 3.960 -0.020 0.000 0.217 70 G C 1.532 176.391 174.900 -0.068 0.000 1.150 70 G CA 0.274 45.219 45.100 -0.258 0.000 0.776 70 G HN 0.399 nan 8.290 nan 0.000 0.542 71 Q N -0.274 119.494 119.800 -0.053 0.000 2.167 71 Q HA 0.078 4.406 4.340 -0.020 0.000 0.202 71 Q C 2.483 178.488 176.000 0.007 0.000 0.970 71 Q CA 0.682 56.478 55.803 -0.012 0.000 0.855 71 Q CB -0.083 28.642 28.738 -0.020 0.000 0.911 71 Q HN 0.497 nan 8.270 nan 0.000 0.438 72 I N -0.233 120.338 120.570 0.003 0.000 2.193 72 I HA -0.249 3.909 4.170 -0.020 0.000 0.240 72 I C 2.328 178.448 176.117 0.004 0.000 1.084 72 I CA 1.135 62.433 61.300 -0.003 0.000 1.365 72 I CB -0.244 37.751 38.000 -0.008 0.000 1.064 72 I HN 0.225 nan 8.210 nan 0.000 0.410 73 H N 1.055 120.083 119.070 -0.069 0.000 2.267 73 H HA -0.297 4.248 4.556 -0.019 0.000 0.291 73 H C 2.237 177.584 175.328 0.032 0.000 1.094 73 H CA 2.509 58.525 56.048 -0.053 0.000 1.227 73 H CB -0.136 29.584 29.762 -0.069 0.000 1.351 73 H HN 0.350 nan 8.280 nan 0.000 0.483 74 A N 0.544 123.482 122.820 0.198 0.000 1.903 74 A HA -0.259 4.049 4.320 -0.020 0.000 0.219 74 A C 2.603 180.236 177.584 0.082 0.000 1.191 74 A CA 2.428 54.554 52.037 0.148 0.000 0.638 74 A CB -1.510 17.540 19.000 0.083 0.000 0.823 74 A HN 0.664 nan 8.150 nan 0.000 0.451 75 A N -1.168 121.669 122.820 0.028 0.000 1.898 75 A HA 0.045 4.353 4.320 -0.020 0.000 0.216 75 A C 2.073 179.637 177.584 -0.033 0.000 1.181 75 A CA 1.601 53.638 52.037 0.000 0.000 0.620 75 A CB -0.553 18.441 19.000 -0.009 0.000 0.819 75 A HN 0.560 nan 8.150 nan 0.000 0.442 76 L N -0.580 120.588 121.223 -0.093 0.000 2.127 76 L HA -0.187 4.141 4.340 -0.020 0.000 0.211 76 L C 2.350 179.095 176.870 -0.209 0.000 1.089 76 L CA 1.909 56.640 54.840 -0.182 0.000 0.757 76 L CB -0.767 41.112 42.059 -0.300 0.000 0.899 76 L HN 0.498 nan 8.230 nan 0.000 0.434 77 H N -0.835 118.151 119.070 -0.140 0.000 2.299 77 H HA -0.070 4.474 4.556 -0.020 0.000 0.302 77 H C 2.308 177.599 175.328 -0.061 0.000 1.078 77 H CA 1.953 57.939 56.048 -0.104 0.000 1.323 77 H CB -0.253 29.461 29.762 -0.080 0.000 1.381 77 H HN 0.291 nan 8.280 nan 0.000 0.498 78 L N 0.275 121.547 121.223 0.082 0.000 2.021 78 L HA -0.271 4.057 4.340 -0.020 0.000 0.215 78 L C 2.952 179.827 176.870 0.008 0.000 1.074 78 L CA 1.377 56.238 54.840 0.035 0.000 0.760 78 L CB -0.659 41.413 42.059 0.021 0.000 0.889 78 L HN 0.229 nan 8.230 nan 0.000 0.433 79 A N 0.113 122.924 122.820 -0.015 0.000 1.858 79 A HA -0.262 4.046 4.320 -0.020 0.000 0.216 79 A C 2.042 179.607 177.584 -0.031 0.000 1.190 79 A CA 2.294 54.314 52.037 -0.029 0.000 0.617 79 A CB -0.968 18.005 19.000 -0.045 0.000 0.827 79 A HN 0.531 nan 8.150 nan 0.000 0.443 80 N N -0.279 118.392 118.700 -0.049 0.000 2.061 80 N HA -0.190 4.538 4.740 -0.020 0.000 0.193 80 N C 1.293 176.797 175.510 -0.010 0.000 1.030 80 N CA 1.464 54.487 53.050 -0.045 0.000 0.856 80 N CB -0.214 38.228 38.487 -0.073 0.000 1.023 80 N HN 0.610 nan 8.380 nan 0.000 0.424 81 E N -0.260 119.947 120.200 0.011 0.000 2.533 81 E HA -0.014 4.324 4.350 -0.020 0.000 0.201 81 E C 1.010 177.613 176.600 0.004 0.000 1.097 81 E CA 0.225 56.635 56.400 0.016 0.000 0.887 81 E CB -0.042 29.675 29.700 0.028 0.000 0.855 81 E HN 0.514 nan 8.360 nan 0.000 0.540 82 G N 1.946 110.744 108.800 -0.003 0.000 2.184 82 G HA2 -0.344 3.604 3.960 -0.020 0.000 0.264 82 G HA3 -0.344 3.604 3.960 -0.020 0.000 0.264 82 G C 0.331 175.228 174.900 -0.004 0.000 0.975 82 G CA 0.296 45.392 45.100 -0.006 0.000 0.642 82 G HN 0.176 nan 8.290 nan 0.000 0.536 83 K N 1.300 121.699 120.400 -0.002 0.000 2.278 83 K HA 0.495 4.803 4.320 -0.020 0.000 0.237 83 K C 1.816 178.414 176.600 -0.003 0.000 1.229 83 K CA 0.166 56.452 56.287 -0.001 0.000 1.155 83 K CB 0.402 32.904 32.500 0.003 0.000 1.590 83 K HN 0.204 nan 8.250 nan 0.000 0.290 84 V N 1.179 121.091 119.914 -0.005 0.000 2.252 84 V HA -0.344 3.765 4.120 -0.020 0.000 0.249 84 V C 2.188 178.280 176.094 -0.004 0.000 1.056 84 V CA 1.525 63.822 62.300 -0.006 0.000 1.022 84 V CB -0.292 31.528 31.823 -0.006 0.000 0.641 84 V HN 0.598 nan 8.190 nan 0.000 0.445 85 K N 0.424 120.822 120.400 -0.003 0.000 2.063 85 K HA -0.196 4.112 4.320 -0.020 0.000 0.208 85 K C 2.184 178.783 176.600 -0.001 0.000 1.048 85 K CA 1.960 58.246 56.287 -0.002 0.000 0.928 85 K CB -0.349 32.150 32.500 -0.001 0.000 0.713 85 K HN 0.856 nan 8.250 nan 0.000 0.442 86 E N 0.174 120.374 120.200 -0.000 0.000 2.158 86 E HA -0.022 4.316 4.350 -0.020 0.000 0.191 86 E C 2.056 178.657 176.600 0.001 0.000 0.982 86 E CA 0.727 57.127 56.400 0.001 0.000 0.823 86 E CB -0.226 29.476 29.700 0.003 0.000 0.766 86 E HN 0.114 nan 8.360 nan 0.000 0.468 87 A N 2.039 124.859 122.820 -0.001 0.000 1.892 87 A HA -0.299 4.009 4.320 -0.020 0.000 0.218 87 A C 2.251 179.831 177.584 -0.005 0.000 1.188 87 A CA 2.011 54.046 52.037 -0.004 0.000 0.631 87 A CB -0.736 18.259 19.000 -0.009 0.000 0.822 87 A HN 0.290 nan 8.150 nan 0.000 0.447 88 Q N -1.006 118.792 119.800 -0.005 0.000 2.135 88 Q HA -0.131 4.197 4.340 -0.020 0.000 0.204 88 Q C 2.447 178.446 176.000 -0.002 0.000 0.981 88 Q CA 1.380 57.181 55.803 -0.004 0.000 0.856 88 Q CB -0.365 28.371 28.738 -0.003 0.000 0.902 88 Q HN 0.724 nan 8.270 nan 0.000 0.425 89 A N 0.974 123.793 122.820 -0.001 0.000 1.855 89 A HA -0.112 4.197 4.320 -0.020 0.000 0.215 89 A C 2.318 179.902 177.584 -0.001 0.000 1.191 89 A CA 1.513 53.550 52.037 -0.000 0.000 0.613 89 A CB -0.964 18.037 19.000 0.001 0.000 0.829 89 A HN 0.409 nan 8.150 nan 0.000 0.442 90 A N 0.035 122.855 122.820 0.000 0.000 1.903 90 A HA 0.005 4.313 4.320 -0.020 0.000 0.219 90 A C 2.531 180.113 177.584 -0.003 0.000 1.191 90 A CA 2.695 54.732 52.037 0.001 0.000 0.638 90 A CB -1.207 17.795 19.000 0.004 0.000 0.823 90 A HN 1.177 nan 8.150 nan 0.000 0.451 91 A N -0.889 121.928 122.820 -0.005 0.000 1.865 91 A HA -0.220 4.088 4.320 -0.020 0.000 0.217 91 A C 1.928 179.508 177.584 -0.005 0.000 1.191 91 A CA 2.010 54.044 52.037 -0.006 0.000 0.623 91 A CB -0.643 18.354 19.000 -0.006 0.000 0.826 91 A HN 0.432 nan 8.150 nan 0.000 0.444 92 E N -0.270 119.927 120.200 -0.003 0.000 2.164 92 E HA -0.274 4.065 4.350 -0.020 0.000 0.206 92 E C 2.038 178.634 176.600 -0.006 0.000 1.032 92 E CA 2.052 58.451 56.400 -0.003 0.000 0.832 92 E CB -0.315 29.384 29.700 -0.001 0.000 0.742 92 E HN 0.822 nan 8.360 nan 0.000 0.460 93 Q N -0.615 119.181 119.800 -0.008 0.000 2.402 93 Q HA 0.109 4.438 4.340 -0.020 0.000 0.206 93 Q C 2.105 178.095 176.000 -0.017 0.000 0.919 93 Q CA 0.102 55.900 55.803 -0.009 0.000 0.923 93 Q CB 0.187 28.922 28.738 -0.005 0.000 1.048 93 Q HN 0.346 nan 8.270 nan 0.000 0.515 94 L N -2.015 119.196 121.223 -0.020 0.000 2.610 94 L HA 0.107 4.436 4.340 -0.020 0.000 0.232 94 L C 1.381 178.224 176.870 -0.046 0.000 1.149 94 L CA 0.737 55.558 54.840 -0.032 0.000 0.872 94 L CB -0.196 41.847 42.059 -0.026 0.000 0.992 94 L HN -0.013 nan 8.230 nan 0.000 0.447 95 K N 0.561 120.941 120.400 -0.034 0.000 2.148 95 K HA -0.072 4.236 4.320 -0.020 0.000 0.204 95 K C 1.937 178.504 176.600 -0.056 0.000 1.050 95 K CA 1.711 57.974 56.287 -0.040 0.000 0.942 95 K CB -0.228 32.263 32.500 -0.015 0.000 0.724 95 K HN 0.343 nan 8.250 nan 0.000 0.446 96 T N 0.802 115.329 114.554 -0.045 0.000 2.759 96 T HA -0.143 4.195 4.350 -0.020 0.000 0.269 96 T C 1.819 176.474 174.700 -0.076 0.000 1.042 96 T CA 1.840 63.912 62.100 -0.046 0.000 1.140 96 T CB -0.300 68.550 68.868 -0.030 0.000 0.864 96 T HN 0.306 nan 8.240 nan 0.000 0.455 97 T N 1.335 115.834 114.554 -0.093 0.000 2.737 97 T HA -0.116 4.222 4.350 -0.020 0.000 0.265 97 T C 2.355 176.923 174.700 -0.220 0.000 1.038 97 T CA 1.308 63.326 62.100 -0.136 0.000 1.144 97 T CB -0.759 68.033 68.868 -0.126 0.000 0.866 97 T HN 0.490 nan 8.240 nan 0.000 0.434 98 C N 2.076 121.231 119.300 -0.242 0.000 2.398 98 C HA -0.137 4.312 4.460 -0.020 0.000 0.276 98 C C 2.624 177.295 174.990 -0.531 0.000 1.222 98 C CA 0.783 59.530 59.018 -0.451 0.000 1.746 98 C CB -1.655 25.898 27.740 -0.312 0.000 2.039 98 C HN 0.660 nan 8.230 nan 0.000 0.470 99 N N 1.570 120.142 118.700 -0.213 0.000 2.084 99 N HA -0.085 4.643 4.740 -0.020 0.000 0.190 99 N C 1.946 177.417 175.510 -0.065 0.000 1.030 99 N CA 1.282 54.292 53.050 -0.067 0.000 0.849 99 N CB -0.301 38.176 38.487 -0.017 0.000 1.012 99 N HN 0.545 nan 8.380 nan 0.000 0.423 100 A N 0.739 123.499 122.820 -0.099 0.000 1.865 100 A HA -0.230 4.078 4.320 -0.020 0.000 0.217 100 A C 2.536 180.065 177.584 -0.091 0.000 1.191 100 A CA 1.516 53.503 52.037 -0.083 0.000 0.623 100 A CB -1.297 17.656 19.000 -0.078 0.000 0.826 100 A HN 0.583 nan 8.150 nan 0.000 0.444 101 C N -0.931 118.295 119.300 -0.123 0.000 2.440 101 C HA -0.055 4.393 4.460 -0.020 0.000 0.278 101 C C 2.508 177.557 174.990 0.099 0.000 1.295 101 C CA 1.232 60.225 59.018 -0.041 0.000 1.738 101 C CB -1.701 25.917 27.740 -0.204 0.000 1.987 101 C HN 0.723 nan 8.230 nan 0.000 0.492 102 H N -0.267 118.801 119.070 -0.003 0.000 2.321 102 H HA -0.163 4.381 4.556 -0.020 0.000 0.300 102 H C 2.457 177.779 175.328 -0.011 0.000 1.087 102 H CA 1.774 57.836 56.048 0.023 0.000 1.319 102 H CB -0.121 29.649 29.762 0.014 0.000 1.379 102 H HN 0.606 nan 8.280 nan 0.000 0.501 103 Q N 0.574 120.422 119.800 0.081 0.000 2.152 103 Q HA -0.166 4.163 4.340 -0.020 0.000 0.206 103 Q C 1.941 177.893 176.000 -0.079 0.000 0.985 103 Q CA 1.365 57.165 55.803 -0.005 0.000 0.863 103 Q CB 0.103 28.822 28.738 -0.033 0.000 0.904 103 Q HN 0.493 nan 8.270 nan 0.000 0.422 104 K N -1.068 119.219 120.400 -0.188 0.000 2.168 104 K HA -0.014 4.294 4.320 -0.020 0.000 0.201 104 K C 1.061 177.422 176.600 -0.398 0.000 1.049 104 K CA 0.877 56.880 56.287 -0.473 0.000 0.974 104 K CB 0.351 32.222 32.500 -1.048 0.000 0.792 104 K HN 0.233 nan 8.250 nan 0.000 0.463 105 Y N -0.252 120.118 120.300 0.117 0.000 2.527 105 Y HA 0.228 4.765 4.550 -0.021 0.000 0.247 105 Y C 0.964 176.931 175.900 0.111 0.000 1.138 105 Y CA -0.770 57.405 58.100 0.125 0.000 1.228 105 Y CB 0.857 39.464 38.460 0.244 0.000 1.252 105 Y HN -0.120 nan 8.280 nan 0.000 0.531 106 R N 0.000 120.628 120.500 0.213 0.000 2.786 106 R HA 0.000 4.328 4.340 -0.020 0.000 0.208 106 R CA 0.000 56.180 56.100 0.133 0.000 0.921 106 R CB 0.000 30.339 30.300 0.065 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535