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 1mt9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PANIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.121 63.100 0.034 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 0.884 120.696 119.800 0.020 0.000 2.341 2 Q HA 0.544 4.883 4.340 -0.001 0.000 0.268 2 Q C -0.996 175.016 176.000 0.019 0.000 1.013 2 Q CA -0.734 55.078 55.803 0.015 0.000 0.798 2 Q CB 0.882 29.632 28.738 0.020 0.000 1.253 2 Q HN 0.297 nan 8.270 nan 0.000 0.457 3 I N 4.488 125.062 120.570 0.007 0.000 2.312 3 I HA 0.200 4.369 4.170 -0.001 0.000 0.290 3 I C 0.785 176.896 176.117 -0.010 0.000 1.008 3 I CA -0.250 61.054 61.300 0.007 0.000 1.226 3 I CB 0.719 38.718 38.000 -0.002 0.000 1.371 3 I HN 0.739 nan 8.210 nan 0.000 0.468 4 T N 4.125 118.682 114.554 0.006 0.000 2.849 4 T HA 0.537 4.887 4.350 -0.001 0.000 0.284 4 T C 0.695 175.328 174.700 -0.113 0.000 1.004 4 T CA -0.601 61.463 62.100 -0.059 0.000 1.021 4 T CB 1.487 70.384 68.868 0.049 0.000 1.013 4 T HN 0.453 nan 8.240 nan 0.000 0.527 5 L N 0.113 121.157 121.223 -0.297 0.000 2.965 5 L HA 0.321 4.661 4.340 -0.001 0.000 0.254 5 L C 1.125 177.872 176.870 -0.204 0.000 1.220 5 L CA -0.579 54.123 54.840 -0.231 0.000 1.023 5 L CB -0.303 41.612 42.059 -0.239 0.000 1.355 5 L HN 0.777 nan 8.230 nan 0.000 0.545 6 W N 1.509 122.804 121.300 -0.008 0.000 2.374 6 W HA -0.103 4.555 4.660 -0.004 0.000 0.288 6 W C 1.534 178.048 176.519 -0.009 0.000 1.218 6 W CA 0.754 58.094 57.345 -0.009 0.000 1.245 6 W CB -0.010 29.446 29.460 -0.005 0.000 1.126 6 W HN 0.090 nan 8.180 nan 0.000 0.545 7 K N 0.690 121.204 120.400 0.190 0.000 2.395 7 K HA 0.551 4.870 4.320 -0.001 0.000 0.245 7 K C -0.289 176.341 176.600 0.051 0.000 1.017 7 K CA -1.082 55.270 56.287 0.108 0.000 0.852 7 K CB 0.416 32.977 32.500 0.102 0.000 1.311 7 K HN -0.063 nan 8.250 nan 0.000 0.452 8 R N 2.000 122.519 120.500 0.032 0.000 2.538 8 R HA 0.103 4.442 4.340 -0.001 0.000 0.282 8 R C -1.897 174.409 176.300 0.011 0.000 1.009 8 R CA -1.132 54.975 56.100 0.011 0.000 1.063 8 R CB 0.337 30.641 30.300 0.008 0.000 0.945 8 R HN 0.505 nan 8.270 nan 0.000 0.414 9 P HA 0.055 nan 4.420 nan 0.000 0.252 9 P C -0.729 176.571 177.300 0.001 0.000 1.727 9 P CA 0.253 63.353 63.100 -0.001 0.000 1.134 9 P CB 0.175 31.866 31.700 -0.014 0.000 1.876 10 L N 3.637 124.865 121.223 0.008 0.000 2.312 10 L HA 0.549 4.888 4.340 -0.001 0.000 0.281 10 L C 0.804 177.679 176.870 0.010 0.000 1.070 10 L CA -0.845 53.999 54.840 0.007 0.000 0.805 10 L CB 1.708 43.772 42.059 0.008 0.000 1.174 10 L HN 0.149 nan 8.230 nan 0.000 0.434 11 V N -0.837 119.082 119.914 0.008 0.000 3.159 11 V HA 0.591 4.710 4.120 -0.001 0.000 0.308 11 V C -0.210 175.890 176.094 0.011 0.000 1.190 11 V CA -0.664 61.644 62.300 0.013 0.000 1.037 11 V CB 1.901 33.733 31.823 0.016 0.000 1.060 11 V HN 0.637 nan 8.190 nan 0.000 0.437 12 T N 3.930 118.492 114.554 0.014 0.000 2.856 12 T HA 0.749 5.098 4.350 -0.001 0.000 0.292 12 T C -0.223 174.484 174.700 0.013 0.000 0.980 12 T CA 0.215 62.322 62.100 0.011 0.000 1.091 12 T CB 0.727 69.601 68.868 0.010 0.000 0.936 12 T HN 1.098 nan 8.240 nan 0.000 0.503 13 I N -1.540 119.035 120.570 0.007 0.000 2.934 13 I HA 0.905 5.075 4.170 -0.001 0.000 0.306 13 I C -0.214 175.904 176.117 0.000 0.000 1.110 13 I CA -1.564 59.741 61.300 0.007 0.000 1.019 13 I CB 1.657 39.660 38.000 0.005 0.000 1.227 13 I HN 0.562 nan 8.210 nan 0.000 0.434 14 R N 4.241 124.742 120.500 0.001 0.000 2.393 14 R HA 0.910 5.249 4.340 -0.001 0.000 0.315 14 R C -1.333 174.961 176.300 -0.010 0.000 0.952 14 R CA -0.585 55.511 56.100 -0.006 0.000 0.842 14 R CB 1.271 31.569 30.300 -0.003 0.000 1.163 14 R HN 0.876 nan 8.270 nan 0.000 0.450 15 I N 1.765 122.323 120.570 -0.020 0.000 2.644 15 I HA 0.613 4.783 4.170 -0.001 0.000 0.291 15 I C 0.772 176.863 176.117 -0.042 0.000 1.180 15 I CA 0.454 61.735 61.300 -0.031 0.000 1.040 15 I CB 1.440 39.417 38.000 -0.039 0.000 1.255 15 I HN 1.187 nan 8.210 nan 0.000 0.422 16 G N 5.576 114.349 108.800 -0.044 0.000 2.356 16 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.296 16 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.296 16 G C 1.048 175.927 174.900 -0.035 0.000 1.022 16 G CA 0.788 45.860 45.100 -0.048 0.000 0.961 16 G HN 2.177 nan 8.290 nan 0.000 0.510 17 G N -2.019 106.766 108.800 -0.024 0.000 2.160 17 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.251 17 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.251 17 G C 0.108 174.997 174.900 -0.019 0.000 1.008 17 G CA 1.174 46.264 45.100 -0.018 0.000 0.724 17 G HN 1.226 nan 8.290 nan 0.000 0.514 18 Q N -1.257 118.530 119.800 -0.022 0.000 2.423 18 Q HA 0.729 5.069 4.340 -0.001 0.000 0.278 18 Q C -0.389 175.600 176.000 -0.017 0.000 1.097 18 Q CA -0.941 54.849 55.803 -0.021 0.000 0.809 18 Q CB 2.162 30.884 28.738 -0.028 0.000 1.391 18 Q HN 0.238 nan 8.270 nan 0.000 0.428 19 L N 1.747 122.962 121.223 -0.014 0.000 2.322 19 L HA 0.605 4.944 4.340 -0.001 0.000 0.281 19 L C -0.560 176.303 176.870 -0.011 0.000 1.014 19 L CA -0.467 54.367 54.840 -0.010 0.000 0.815 19 L CB 1.291 43.346 42.059 -0.007 0.000 1.247 19 L HN 0.443 nan 8.230 nan 0.000 0.421 20 K N 2.217 122.611 120.400 -0.010 0.000 2.512 20 K HA 0.440 4.759 4.320 -0.001 0.000 0.263 20 K C -1.236 175.360 176.600 -0.006 0.000 0.966 20 K CA -0.975 55.306 56.287 -0.010 0.000 0.851 20 K CB 2.681 35.171 32.500 -0.016 0.000 1.395 20 K HN 0.406 nan 8.250 nan 0.000 0.440 21 E N 1.092 121.289 120.200 -0.005 0.000 2.200 21 E HA 0.443 4.792 4.350 -0.001 0.000 0.283 21 E C -1.078 175.520 176.600 -0.004 0.000 1.015 21 E CA -0.415 55.984 56.400 -0.002 0.000 0.819 21 E CB 1.804 31.503 29.700 -0.001 0.000 1.081 21 E HN 0.593 nan 8.360 nan 0.000 0.397 22 A N 3.222 126.040 122.820 -0.003 0.000 2.454 22 A HA 0.513 4.832 4.320 -0.001 0.000 0.302 22 A C -1.175 176.406 177.584 -0.004 0.000 1.079 22 A CA -0.757 51.277 52.037 -0.005 0.000 0.731 22 A CB 1.193 20.189 19.000 -0.005 0.000 1.299 22 A HN 0.486 nan 8.150 nan 0.000 0.413 23 L N 1.921 123.140 121.223 -0.007 0.000 2.276 23 L HA 0.504 4.843 4.340 -0.001 0.000 0.286 23 L C -0.981 175.882 176.870 -0.011 0.000 1.061 23 L CA -0.453 54.381 54.840 -0.009 0.000 0.807 23 L CB 0.702 42.754 42.059 -0.011 0.000 1.177 23 L HN 0.530 nan 8.230 nan 0.000 0.429 24 L N 5.689 126.905 121.223 -0.012 0.000 2.385 24 L HA 0.261 4.601 4.340 -0.001 0.000 0.281 24 L C 0.180 177.038 176.870 -0.020 0.000 1.106 24 L CA 0.576 55.407 54.840 -0.016 0.000 0.856 24 L CB -0.332 41.716 42.059 -0.018 0.000 1.186 24 L HN 0.707 nan 8.230 nan 0.000 0.453 25 N N 0.876 119.564 118.700 -0.020 0.000 2.626 25 N HA 0.116 4.855 4.740 -0.001 0.000 0.249 25 N C 0.947 176.443 175.510 -0.022 0.000 1.021 25 N CA -0.004 53.032 53.050 -0.023 0.000 0.886 25 N CB 0.886 39.360 38.487 -0.022 0.000 1.149 25 N HN 0.679 nan 8.380 nan 0.000 0.517 26 T N -0.515 114.024 114.554 -0.025 0.000 3.113 26 T HA 0.004 4.353 4.350 -0.001 0.000 0.263 26 T C 1.521 176.207 174.700 -0.022 0.000 1.143 26 T CA 0.571 62.658 62.100 -0.021 0.000 1.090 26 T CB 0.011 68.867 68.868 -0.020 0.000 0.922 26 T HN 0.421 nan 8.240 nan 0.000 0.521 27 G N 0.370 109.153 108.800 -0.027 0.000 3.141 27 G HA2 0.548 4.508 3.960 -0.001 0.000 0.218 27 G HA3 0.548 4.508 3.960 -0.001 0.000 0.218 27 G C 0.288 175.170 174.900 -0.030 0.000 1.170 27 G CA -0.017 45.065 45.100 -0.030 0.000 0.769 27 G HN 0.803 nan 8.290 nan 0.000 0.546 28 A N 0.140 122.945 122.820 -0.025 0.000 2.330 28 A HA 0.572 4.891 4.320 -0.001 0.000 0.313 28 A C 0.460 178.036 177.584 -0.014 0.000 1.124 28 A CA -0.533 51.490 52.037 -0.023 0.000 0.774 28 A CB 1.206 20.193 19.000 -0.022 0.000 1.198 28 A HN 0.014 nan 8.150 nan 0.000 0.465 29 D N 0.805 121.198 120.400 -0.012 0.000 2.149 29 D HA -0.028 4.612 4.640 -0.001 0.000 0.201 29 D C -0.014 176.288 176.300 0.003 0.000 0.972 29 D CA 1.443 55.441 54.000 -0.003 0.000 0.835 29 D CB 0.291 41.092 40.800 0.001 0.000 0.966 29 D HN 0.640 nan 8.370 nan 0.000 0.476 30 D N -0.318 120.084 120.400 0.004 0.000 2.467 30 D HA 0.266 4.905 4.640 -0.001 0.000 0.245 30 D C -0.283 176.022 176.300 0.008 0.000 1.038 30 D CA -0.317 53.690 54.000 0.012 0.000 1.038 30 D CB 1.447 42.260 40.800 0.021 0.000 1.278 30 D HN -0.269 nan 8.370 nan 0.000 0.564 31 T N 0.555 115.119 114.554 0.016 0.000 2.767 31 T HA 0.453 4.802 4.350 -0.001 0.000 0.284 31 T C -0.202 174.507 174.700 0.015 0.000 0.973 31 T CA -0.514 61.593 62.100 0.011 0.000 0.996 31 T CB 0.918 69.794 68.868 0.014 0.000 0.927 31 T HN 0.055 nan 8.240 nan 0.000 0.456 32 V N 5.380 125.297 119.914 0.005 0.000 2.531 32 V HA 0.533 4.652 4.120 -0.001 0.000 0.301 32 V C -0.348 175.743 176.094 -0.005 0.000 1.034 32 V CA -0.913 61.390 62.300 0.005 0.000 0.865 32 V CB 1.519 33.342 31.823 0.000 0.000 0.995 32 V HN 0.727 nan 8.190 nan 0.000 0.424 33 L N 2.299 123.517 121.223 -0.009 0.000 2.330 33 L HA 0.622 4.961 4.340 -0.001 0.000 0.271 33 L C 0.392 177.247 176.870 -0.026 0.000 1.013 33 L CA -0.772 54.055 54.840 -0.022 0.000 0.816 33 L CB 1.763 43.801 42.059 -0.036 0.000 1.287 33 L HN 0.525 nan 8.230 nan 0.000 0.435 34 E N 1.411 121.594 120.200 -0.028 0.000 2.418 34 E HA -0.052 4.297 4.350 -0.001 0.000 0.261 34 E C -0.439 176.137 176.600 -0.040 0.000 1.070 34 E CA -0.118 56.265 56.400 -0.029 0.000 0.931 34 E CB 0.826 30.511 29.700 -0.026 0.000 0.954 34 E HN 0.413 nan 8.360 nan 0.000 0.439 35 E N 2.440 122.616 120.200 -0.040 0.000 2.900 35 E HA -0.093 4.256 4.350 -0.001 0.000 0.259 35 E C -0.448 176.119 176.600 -0.056 0.000 0.918 35 E CA 0.895 57.265 56.400 -0.051 0.000 0.960 35 E CB -0.251 29.423 29.700 -0.045 0.000 0.908 35 E HN 0.417 nan 8.360 nan 0.000 0.511 36 M N 0.989 120.545 119.600 -0.074 0.000 2.414 36 M HA 0.401 4.881 4.480 -0.001 0.000 0.287 36 M C -0.809 175.434 176.300 -0.096 0.000 1.181 36 M CA -0.317 54.935 55.300 -0.079 0.000 0.933 36 M CB 1.205 33.751 32.600 -0.090 0.000 1.732 36 M HN 0.231 nan 8.290 nan 0.000 0.486 37 N N 3.988 122.646 118.700 -0.070 0.000 2.605 37 N HA 0.553 5.292 4.740 -0.001 0.000 0.258 37 N C -1.040 174.429 175.510 -0.069 0.000 1.156 37 N CA -0.267 52.753 53.050 -0.051 0.000 1.008 37 N CB -0.099 38.377 38.487 -0.019 0.000 1.354 37 N HN 0.613 nan 8.380 nan 0.000 0.509 38 L N 1.783 122.920 121.223 -0.143 0.000 2.334 38 L HA 0.533 4.872 4.340 -0.001 0.000 0.277 38 L C -1.484 175.374 176.870 -0.019 0.000 1.075 38 L CA -1.612 53.108 54.840 -0.199 0.000 0.804 38 L CB 1.701 43.424 42.059 -0.560 0.000 1.174 38 L HN 0.475 nan 8.230 nan 0.000 0.438 39 P HA 0.470 nan 4.420 nan 0.000 0.276 39 P C -0.249 177.200 177.300 0.248 0.000 1.261 39 P CA -0.020 63.162 63.100 0.136 0.000 0.800 39 P CB 1.374 33.121 31.700 0.078 0.000 1.066 40 G N -1.863 107.094 108.800 0.261 0.000 2.570 40 G HA2 0.358 4.317 3.960 -0.001 0.000 0.686 40 G HA3 0.358 4.317 3.960 -0.001 0.000 0.686 40 G C -0.523 174.556 174.900 0.298 0.000 1.257 40 G CA -0.288 44.975 45.100 0.272 0.000 0.846 40 G HN 0.670 nan 8.290 nan 0.000 0.627 41 K N 0.450 120.928 120.400 0.131 0.000 2.202 41 K HA 0.749 5.068 4.320 -0.001 0.000 0.264 41 K C 0.512 177.055 176.600 -0.094 0.000 1.010 41 K CA 0.768 57.028 56.287 -0.044 0.000 0.940 41 K CB 0.625 33.067 32.500 -0.097 0.000 0.983 41 K HN 1.936 nan 8.250 nan 0.000 0.475 42 W N -2.508 118.611 121.300 -0.302 0.000 3.042 42 W HA 0.740 5.400 4.660 0.001 0.000 0.342 42 W C -0.543 175.822 176.519 -0.256 0.000 1.240 42 W CA -0.597 56.457 57.345 -0.485 0.000 1.166 42 W CB 0.514 29.401 29.460 -0.955 0.000 1.469 42 W HN 0.871 nan 8.180 nan 0.000 0.579 43 K N 1.166 121.633 120.400 0.112 0.000 2.422 43 K HA 0.729 5.049 4.320 -0.001 0.000 0.251 43 K C -3.164 173.616 176.600 0.301 0.000 0.933 43 K CA -1.615 54.705 56.287 0.056 0.000 0.798 43 K CB 1.328 33.824 32.500 -0.008 0.000 1.238 43 K HN 0.258 nan 8.250 nan 0.000 0.428 44 P HA 0.364 nan 4.420 nan 0.000 0.271 44 P C -0.885 176.501 177.300 0.144 0.000 1.216 44 P CA -0.222 63.045 63.100 0.279 0.000 0.776 44 P CB 0.765 32.601 31.700 0.226 0.000 0.881 45 K N 1.994 122.466 120.400 0.120 0.000 2.556 45 K HA 0.578 4.897 4.320 -0.001 0.000 0.274 45 K C -1.524 175.134 176.600 0.097 0.000 0.966 45 K CA -0.698 55.645 56.287 0.094 0.000 0.865 45 K CB 1.291 33.845 32.500 0.090 0.000 1.444 45 K HN 0.275 nan 8.250 nan 0.000 0.433 46 M N 4.668 124.336 119.600 0.115 0.000 2.243 46 M HA 0.441 4.921 4.480 -0.001 0.000 0.324 46 M C -0.483 175.976 176.300 0.265 0.000 1.031 46 M CA -0.707 54.702 55.300 0.181 0.000 0.949 46 M CB 0.971 33.654 32.600 0.138 0.000 1.615 46 M HN 0.608 nan 8.290 nan 0.000 0.430 47 I N -0.373 120.342 120.570 0.242 0.000 2.689 47 I HA 1.055 5.224 4.170 -0.001 0.000 0.299 47 I C -0.087 175.973 176.117 -0.094 0.000 1.059 47 I CA -0.711 60.657 61.300 0.114 0.000 1.055 47 I CB 2.418 40.438 38.000 0.032 0.000 1.243 47 I HN 0.632 nan 8.210 nan 0.000 0.425 48 G N 1.707 110.217 108.800 -0.484 0.000 2.730 48 G HA2 0.882 4.841 3.960 -0.001 0.000 0.289 48 G HA3 0.882 4.841 3.960 -0.001 0.000 0.289 48 G C -0.824 173.762 174.900 -0.523 0.000 1.341 48 G CA -0.555 43.948 45.100 -0.996 0.000 0.932 48 G HN 1.177 nan 8.290 nan 0.000 0.481 49 G N -1.245 107.285 108.800 -0.450 0.000 2.450 49 G HA2 0.427 4.387 3.960 -0.001 0.000 0.273 49 G HA3 0.427 4.387 3.960 -0.001 0.000 0.273 49 G C -1.439 173.355 174.900 -0.178 0.000 1.221 49 G CA -0.734 44.222 45.100 -0.240 0.000 0.900 49 G HN 0.656 nan 8.290 nan 0.000 0.483 50 I N 1.967 122.472 120.570 -0.108 0.000 2.683 50 I HA 0.379 4.548 4.170 -0.001 0.000 0.286 50 I C 1.595 177.675 176.117 -0.060 0.000 1.175 50 I CA 2.225 63.482 61.300 -0.070 0.000 1.429 50 I CB 0.681 38.651 38.000 -0.049 0.000 1.371 50 I HN 1.707 nan 8.210 nan 0.000 0.569 51 G N 3.175 111.953 108.800 -0.037 0.000 2.258 51 G HA2 0.078 4.038 3.960 -0.001 0.000 0.233 51 G HA3 0.078 4.038 3.960 -0.001 0.000 0.233 51 G C 0.583 175.485 174.900 0.004 0.000 1.006 51 G CA -0.205 44.885 45.100 -0.015 0.000 0.620 51 G HN 1.647 nan 8.290 nan 0.000 0.511 52 G N -1.259 107.527 108.800 -0.025 0.000 2.250 52 G HA2 0.466 4.425 3.960 -0.001 0.000 0.252 52 G HA3 0.466 4.425 3.960 -0.001 0.000 0.252 52 G C -0.880 173.993 174.900 -0.045 0.000 1.325 52 G CA -0.112 45.024 45.100 0.060 0.000 1.091 52 G HN 1.039 nan 8.290 nan 0.000 0.476 53 F N 0.751 120.702 119.950 0.002 0.000 2.538 53 F HA 0.840 5.366 4.527 -0.001 0.000 0.325 53 F C 0.867 176.669 175.800 0.003 0.000 1.066 53 F CA -0.603 57.400 58.000 0.004 0.000 0.946 53 F CB 1.957 40.961 39.000 0.006 0.000 1.199 53 F HN 0.636 nan 8.300 nan 0.000 0.473 54 I N -1.536 119.145 120.570 0.184 0.000 2.828 54 I HA 0.839 5.008 4.170 -0.001 0.000 0.302 54 I C -0.696 175.485 176.117 0.107 0.000 1.101 54 I CA -1.233 60.131 61.300 0.106 0.000 1.031 54 I CB 1.544 39.572 38.000 0.046 0.000 1.231 54 I HN 0.525 nan 8.210 nan 0.000 0.427 55 K N 4.250 124.692 120.400 0.071 0.000 2.234 55 K HA 0.771 5.090 4.320 -0.001 0.000 0.282 55 K C -0.501 176.116 176.600 0.028 0.000 1.039 55 K CA -0.053 56.269 56.287 0.058 0.000 0.928 55 K CB 1.039 33.566 32.500 0.044 0.000 1.039 55 K HN 1.045 nan 8.250 nan 0.000 0.470 56 V N -1.543 118.390 119.914 0.031 0.000 3.160 56 V HA 0.737 4.856 4.120 -0.001 0.000 0.310 56 V C -0.566 175.519 176.094 -0.015 0.000 1.181 56 V CA -1.471 60.829 62.300 0.000 0.000 1.047 56 V CB 2.046 33.885 31.823 0.026 0.000 1.068 56 V HN 0.831 nan 8.190 nan 0.000 0.441 57 R N 1.348 121.802 120.500 -0.077 0.000 2.393 57 R HA 0.509 4.848 4.340 -0.001 0.000 0.310 57 R C -0.687 175.632 176.300 0.032 0.000 0.968 57 R CA -0.458 55.558 56.100 -0.141 0.000 0.867 57 R CB 1.807 31.744 30.300 -0.606 0.000 1.124 57 R HN 0.881 nan 8.270 nan 0.000 0.450 58 Q N 3.313 123.156 119.800 0.072 0.000 2.314 58 Q HA 0.227 4.566 4.340 -0.001 0.000 0.259 58 Q C -1.474 174.530 176.000 0.007 0.000 0.951 58 Q CA -0.474 55.384 55.803 0.092 0.000 0.909 58 Q CB 0.809 29.601 28.738 0.090 0.000 1.236 58 Q HN 0.515 nan 8.270 nan 0.000 0.444 59 Y N 2.136 122.506 120.300 0.117 0.000 2.352 59 Y HA 0.339 4.887 4.550 -0.002 0.000 0.339 59 Y C -0.194 175.751 175.900 0.075 0.000 0.992 59 Y CA -0.767 57.402 58.100 0.114 0.000 1.100 59 Y CB 1.619 40.131 38.460 0.088 0.000 1.192 59 Y HN 0.572 nan 8.280 nan 0.000 0.458 60 D N 2.478 122.995 120.400 0.196 0.000 2.268 60 D HA 0.161 4.801 4.640 -0.001 0.000 0.249 60 D C -0.403 175.965 176.300 0.112 0.000 1.008 60 D CA -0.317 53.758 54.000 0.124 0.000 0.939 60 D CB 1.305 42.152 40.800 0.078 0.000 1.170 60 D HN 0.472 nan 8.370 nan 0.000 0.468 61 Q N 0.374 120.222 119.800 0.080 0.000 2.439 61 Q HA -0.168 4.172 4.340 -0.001 0.000 0.325 61 Q C -0.603 175.434 176.000 0.063 0.000 1.372 61 Q CA 0.681 56.521 55.803 0.062 0.000 0.909 61 Q CB -1.111 27.658 28.738 0.052 0.000 1.167 61 Q HN 0.406 nan 8.270 nan 0.000 0.418 62 I N 1.198 121.806 120.570 0.062 0.000 2.336 62 I HA 0.287 4.456 4.170 -0.001 0.000 0.292 62 I C -1.896 174.236 176.117 0.025 0.000 0.991 62 I CA -2.457 58.868 61.300 0.042 0.000 1.227 62 I CB 1.068 39.087 38.000 0.032 0.000 1.366 62 I HN -0.118 nan 8.210 nan 0.000 0.466 63 P HA 0.220 nan 4.420 nan 0.000 0.271 63 P C -0.775 176.529 177.300 0.007 0.000 1.220 63 P CA -0.039 63.069 63.100 0.014 0.000 0.768 63 P CB 0.814 32.521 31.700 0.011 0.000 0.848 64 V N 3.200 123.121 119.914 0.012 0.000 2.623 64 V HA 0.289 4.408 4.120 -0.001 0.000 0.304 64 V C -0.134 175.972 176.094 0.019 0.000 1.054 64 V CA -0.606 61.700 62.300 0.009 0.000 0.882 64 V CB 1.988 33.816 31.823 0.009 0.000 1.002 64 V HN 0.461 nan 8.190 nan 0.000 0.424 65 E N 4.315 124.525 120.200 0.017 0.000 2.156 65 E HA 0.629 4.978 4.350 -0.001 0.000 0.279 65 E C -1.318 175.304 176.600 0.036 0.000 0.965 65 E CA -0.584 55.833 56.400 0.028 0.000 0.789 65 E CB 1.388 31.097 29.700 0.015 0.000 1.098 65 E HN 0.646 nan 8.360 nan 0.000 0.397 66 I N 4.449 125.057 120.570 0.065 0.000 2.390 66 I HA 0.173 4.342 4.170 -0.001 0.000 0.283 66 I C -0.209 175.978 176.117 0.118 0.000 1.016 66 I CA -0.748 60.593 61.300 0.069 0.000 1.151 66 I CB 1.217 39.248 38.000 0.052 0.000 1.293 66 I HN 0.727 nan 8.210 nan 0.000 0.458 67 C N 5.440 124.792 119.300 0.085 0.000 4.235 67 C HA -0.165 4.294 4.460 -0.001 0.000 0.301 67 C C 1.652 176.705 174.990 0.105 0.000 1.409 67 C CA 0.795 59.875 59.018 0.103 0.000 2.024 67 C CB -2.411 25.410 27.740 0.135 0.000 1.286 67 C HN 1.296 nan 8.230 nan 0.000 0.746 68 G N -1.113 107.705 108.800 0.029 0.000 2.205 68 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.261 68 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.261 68 G C -0.094 174.710 174.900 -0.160 0.000 0.980 68 G CA 0.557 45.614 45.100 -0.072 0.000 0.632 68 G HN 0.863 nan 8.290 nan 0.000 0.533 69 H N 1.267 120.338 119.070 0.002 0.000 2.552 69 H HA 0.356 4.912 4.556 -0.001 0.000 0.311 69 H C 0.360 175.689 175.328 0.002 0.000 1.071 69 H CA -0.232 55.818 56.048 0.002 0.000 1.307 69 H CB 0.908 30.672 29.762 0.003 0.000 1.416 69 H HN 0.278 nan 8.280 nan 0.000 0.464 70 K N 1.841 122.288 120.400 0.078 0.000 2.218 70 K HA 0.582 4.901 4.320 -0.001 0.000 0.276 70 K C -0.308 176.327 176.600 0.059 0.000 1.022 70 K CA -0.387 55.931 56.287 0.051 0.000 0.946 70 K CB 1.236 33.751 32.500 0.024 0.000 1.000 70 K HN 0.633 nan 8.250 nan 0.000 0.468 71 A N 2.663 125.508 122.820 0.043 0.000 2.602 71 A HA 0.785 5.104 4.320 -0.001 0.000 0.290 71 A C -1.643 175.958 177.584 0.028 0.000 1.114 71 A CA -0.771 51.288 52.037 0.036 0.000 0.683 71 A CB 1.404 20.424 19.000 0.034 0.000 1.281 71 A HN 0.742 nan 8.150 nan 0.000 0.416 72 I N 0.019 120.605 120.570 0.027 0.000 2.685 72 I HA 0.647 4.816 4.170 -0.001 0.000 0.289 72 I C -0.241 175.894 176.117 0.030 0.000 1.292 72 I CA 0.384 61.701 61.300 0.027 0.000 1.050 72 I CB 1.730 39.746 38.000 0.026 0.000 1.301 72 I HN 1.400 nan 8.210 nan 0.000 0.425 73 G N 3.860 112.681 108.800 0.035 0.000 2.494 73 G HA2 0.313 4.272 3.960 -0.001 0.000 0.308 73 G HA3 0.313 4.272 3.960 -0.001 0.000 0.308 73 G C -1.291 173.641 174.900 0.054 0.000 1.263 73 G CA -0.468 44.656 45.100 0.040 0.000 0.840 73 G HN 0.430 nan 8.290 nan 0.000 0.479 74 T N 0.282 114.871 114.554 0.058 0.000 2.884 74 T HA 0.504 4.853 4.350 -0.001 0.000 0.298 74 T C -0.261 174.486 174.700 0.079 0.000 0.998 74 T CA 0.123 62.270 62.100 0.079 0.000 1.124 74 T CB 1.261 70.171 68.868 0.070 0.000 0.931 74 T HN 0.554 nan 8.240 nan 0.000 0.531 75 V N 4.858 124.840 119.914 0.114 0.000 2.577 75 V HA 0.435 4.554 4.120 -0.001 0.000 0.303 75 V C -0.305 175.878 176.094 0.150 0.000 1.042 75 V CA -0.878 61.479 62.300 0.095 0.000 0.872 75 V CB 1.712 33.565 31.823 0.051 0.000 0.998 75 V HN 0.704 nan 8.190 nan 0.000 0.423 76 L N 4.963 126.248 121.223 0.102 0.000 2.309 76 L HA 0.744 5.084 4.340 -0.001 0.000 0.282 76 L C -0.684 176.233 176.870 0.078 0.000 1.036 76 L CA -0.812 54.094 54.840 0.110 0.000 0.806 76 L CB 1.863 43.964 42.059 0.069 0.000 1.220 76 L HN 0.331 nan 8.230 nan 0.000 0.429 77 V N 1.640 121.608 119.914 0.089 0.000 2.588 77 V HA 0.945 5.064 4.120 -0.001 0.000 0.304 77 V C 0.258 176.343 176.094 -0.015 0.000 1.042 77 V CA -0.270 62.045 62.300 0.024 0.000 0.877 77 V CB 1.489 33.324 31.823 0.019 0.000 0.996 77 V HN 1.004 nan 8.190 nan 0.000 0.425 78 G N 4.504 113.289 108.800 -0.026 0.000 2.428 78 G HA2 0.463 4.422 3.960 -0.001 0.000 0.304 78 G HA3 0.463 4.422 3.960 -0.001 0.000 0.304 78 G C -3.113 171.772 174.900 -0.025 0.000 1.303 78 G CA -0.546 44.534 45.100 -0.033 0.000 0.825 78 G HN 0.398 nan 8.290 nan 0.000 0.484 79 P HA 0.157 nan 4.420 nan 0.000 0.232 79 P C 0.265 177.559 177.300 -0.011 0.000 1.738 79 P CA 0.422 63.514 63.100 -0.014 0.000 0.948 79 P CB -0.278 31.416 31.700 -0.009 0.000 1.943 80 T N 1.864 116.410 114.554 -0.013 0.000 2.889 80 T HA 0.262 4.612 4.350 -0.001 0.000 0.291 80 T C -1.247 173.444 174.700 -0.014 0.000 0.995 80 T CA -2.089 60.002 62.100 -0.014 0.000 1.092 80 T CB 0.724 69.583 68.868 -0.015 0.000 0.954 80 T HN 0.070 nan 8.240 nan 0.000 0.506 81 P HA 0.243 nan 4.420 nan 0.000 0.242 81 P C -0.254 177.038 177.300 -0.013 0.000 1.197 81 P CA 0.154 63.246 63.100 -0.013 0.000 0.765 81 P CB 0.110 31.802 31.700 -0.013 0.000 0.936 82 A N -0.422 122.389 122.820 -0.015 0.000 2.594 82 A HA 0.415 4.734 4.320 -0.001 0.000 0.296 82 A C -0.952 176.624 177.584 -0.015 0.000 1.061 82 A CA -0.761 51.267 52.037 -0.014 0.000 0.689 82 A CB 0.511 19.503 19.000 -0.013 0.000 1.280 82 A HN -0.159 nan 8.150 nan 0.000 0.406 83 N N 1.369 120.061 118.700 -0.014 0.000 2.475 83 N HA 0.363 5.102 4.740 -0.001 0.000 0.267 83 N C -0.776 174.727 175.510 -0.012 0.000 1.169 83 N CA 0.310 53.352 53.050 -0.014 0.000 0.947 83 N CB 0.716 39.194 38.487 -0.014 0.000 1.061 83 N HN 0.477 nan 8.380 nan 0.000 0.466 84 I N 3.515 124.078 120.570 -0.012 0.000 2.466 84 I HA 0.387 4.557 4.170 -0.001 0.000 0.289 84 I C 0.220 176.332 176.117 -0.008 0.000 1.026 84 I CA -0.516 60.777 61.300 -0.012 0.000 1.078 84 I CB 1.602 39.593 38.000 -0.015 0.000 1.249 84 I HN 0.268 nan 8.210 nan 0.000 0.429 85 I N 5.329 125.894 120.570 -0.008 0.000 2.312 85 I HA 0.409 4.579 4.170 -0.001 0.000 0.290 85 I C 0.882 176.995 176.117 -0.008 0.000 1.008 85 I CA -0.192 61.105 61.300 -0.006 0.000 1.226 85 I CB 1.636 39.633 38.000 -0.005 0.000 1.371 85 I HN 0.641 nan 8.210 nan 0.000 0.468 86 G N 4.840 113.637 108.800 -0.004 0.000 2.557 86 G HA2 0.329 4.288 3.960 -0.001 0.000 0.302 86 G HA3 0.329 4.288 3.960 -0.001 0.000 0.302 86 G C 0.716 175.613 174.900 -0.004 0.000 1.311 86 G CA -0.545 44.551 45.100 -0.005 0.000 1.030 86 G HN 0.610 nan 8.290 nan 0.000 0.509 87 R N 0.144 120.642 120.500 -0.004 0.000 2.159 87 R HA -0.142 4.197 4.340 -0.001 0.000 0.237 87 R C 2.414 178.714 176.300 0.001 0.000 1.131 87 R CA 1.450 57.548 56.100 -0.004 0.000 0.982 87 R CB -0.175 30.124 30.300 -0.003 0.000 0.868 87 R HN 0.709 nan 8.270 nan 0.000 0.453 88 N N 1.223 119.927 118.700 0.006 0.000 2.205 88 N HA -0.202 4.537 4.740 -0.001 0.000 0.186 88 N C 1.530 177.046 175.510 0.010 0.000 1.015 88 N CA 1.504 54.560 53.050 0.011 0.000 0.862 88 N CB -0.261 38.236 38.487 0.017 0.000 0.986 88 N HN 0.307 nan 8.380 nan 0.000 0.429 89 L N -0.238 120.989 121.223 0.007 0.000 2.408 89 L HA 0.216 4.555 4.340 -0.001 0.000 0.215 89 L C 2.431 179.299 176.870 -0.002 0.000 1.081 89 L CA 0.006 54.851 54.840 0.007 0.000 0.840 89 L CB -0.129 41.935 42.059 0.009 0.000 1.002 89 L HN -0.002 nan 8.230 nan 0.000 0.468 90 L N 0.191 121.409 121.223 -0.009 0.000 2.083 90 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 90 L C 2.809 179.665 176.870 -0.024 0.000 1.083 90 L CA 1.917 56.744 54.840 -0.021 0.000 0.752 90 L CB -0.926 41.120 42.059 -0.020 0.000 0.899 90 L HN 0.439 nan 8.230 nan 0.000 0.433 91 T N -3.504 111.042 114.554 -0.013 0.000 2.821 91 T HA -0.219 4.130 4.350 -0.001 0.000 0.267 91 T C 1.759 176.454 174.700 -0.009 0.000 1.046 91 T CA 0.919 63.013 62.100 -0.011 0.000 1.139 91 T CB -0.284 68.582 68.868 -0.003 0.000 0.871 91 T HN 0.366 nan 8.240 nan 0.000 0.454 92 Q N 0.968 120.766 119.800 -0.003 0.000 2.226 92 Q HA 0.061 4.401 4.340 -0.001 0.000 0.204 92 Q C 2.243 178.246 176.000 0.005 0.000 0.975 92 Q CA 1.349 57.155 55.803 0.006 0.000 0.866 92 Q CB -0.448 28.299 28.738 0.015 0.000 0.915 92 Q HN 0.854 nan 8.270 nan 0.000 0.440 93 I N -4.240 116.317 120.570 -0.022 0.000 3.875 93 I HA 0.380 4.549 4.170 -0.001 0.000 0.329 93 I C 0.739 176.785 176.117 -0.118 0.000 1.295 93 I CA 0.334 61.594 61.300 -0.066 0.000 1.129 93 I CB -0.036 37.891 38.000 -0.123 0.000 1.008 93 I HN 0.107 nan 8.210 nan 0.000 0.413 94 G N 1.731 110.494 108.800 -0.062 0.000 2.221 94 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.265 94 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.265 94 G C 0.196 175.053 174.900 -0.072 0.000 1.041 94 G CA 0.167 45.233 45.100 -0.055 0.000 0.807 94 G HN 0.631 nan 8.290 nan 0.000 0.502 95 C N 1.772 121.028 119.300 -0.073 0.000 2.514 95 C HA 0.826 5.286 4.460 -0.001 0.000 0.392 95 C C 1.139 176.107 174.990 -0.037 0.000 1.294 95 C CA 0.723 59.701 59.018 -0.066 0.000 1.957 95 C CB -0.252 27.449 27.740 -0.065 0.000 2.541 95 C HN 1.124 nan 8.230 nan 0.000 0.569 96 T N 4.570 119.107 114.554 -0.029 0.000 2.906 96 T HA 0.606 4.955 4.350 -0.001 0.000 0.295 96 T C -0.912 173.790 174.700 0.003 0.000 1.075 96 T CA -0.801 61.292 62.100 -0.012 0.000 1.005 96 T CB 1.042 69.902 68.868 -0.014 0.000 1.136 96 T HN 0.620 nan 8.240 nan 0.000 0.498 97 L N 1.997 123.236 121.223 0.027 0.000 2.295 97 L HA 0.581 4.920 4.340 -0.001 0.000 0.285 97 L C -0.638 176.291 176.870 0.098 0.000 1.035 97 L CA -0.826 54.054 54.840 0.068 0.000 0.806 97 L CB 1.185 43.303 42.059 0.097 0.000 1.214 97 L HN 0.745 nan 8.230 nan 0.000 0.426 98 N N 3.522 122.293 118.700 0.118 0.000 2.295 98 N HA 0.747 5.487 4.740 -0.001 0.000 0.293 98 N C -1.143 174.487 175.510 0.199 0.000 1.040 98 N CA -0.499 52.598 53.050 0.077 0.000 0.840 98 N CB 2.069 40.562 38.487 0.009 0.000 1.468 98 N HN 0.394 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574