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 2qao_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 I N -0.818 119.754 120.570 0.004 0.000 3.918 2 I HA 0.299 4.469 4.170 -0.000 0.000 0.272 2 I C -0.671 175.449 176.117 0.005 0.000 1.070 2 I CA -0.148 61.155 61.300 0.004 0.000 1.366 2 I CB -0.004 37.999 38.000 0.006 0.000 1.983 2 I HN 0.452 nan 8.210 nan 0.000 0.392 3 R N 2.614 123.117 120.500 0.005 0.000 2.502 3 R HA 0.573 4.913 4.340 -0.000 0.000 0.298 3 R C -0.801 175.501 176.300 0.003 0.000 1.018 3 R CA -0.395 55.709 56.100 0.005 0.000 0.899 3 R CB 2.354 32.659 30.300 0.008 0.000 1.181 3 R HN 0.103 nan 8.270 nan 0.000 0.444 4 E N 2.428 122.629 120.200 0.002 0.000 2.349 4 E HA 0.007 4.357 4.350 -0.000 0.000 0.265 4 E C 0.727 177.325 176.600 -0.003 0.000 1.064 4 E CA -0.076 56.323 56.400 -0.001 0.000 0.886 4 E CB 1.219 30.918 29.700 -0.002 0.000 1.036 4 E HN 0.707 nan 8.360 nan 0.000 0.413 5 E N 3.191 123.387 120.200 -0.008 0.000 2.268 5 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 5 E C 1.352 177.944 176.600 -0.013 0.000 0.995 5 E CA 0.337 56.729 56.400 -0.013 0.000 0.836 5 E CB 0.066 29.754 29.700 -0.019 0.000 0.763 5 E HN 0.225 nan 8.360 nan 0.000 0.491 6 R N 0.566 121.060 120.500 -0.010 0.000 2.170 6 R HA -0.055 4.285 4.340 -0.000 0.000 0.242 6 R C 1.946 178.242 176.300 -0.006 0.000 1.145 6 R CA 0.839 56.934 56.100 -0.008 0.000 0.984 6 R CB -0.287 30.010 30.300 -0.006 0.000 0.869 6 R HN 0.365 nan 8.270 nan 0.000 0.455 7 L N 0.303 121.524 121.223 -0.003 0.000 2.638 7 L HA 0.167 4.507 4.340 -0.000 0.000 0.232 7 L C 0.748 177.619 176.870 0.001 0.000 1.099 7 L CA 0.343 55.184 54.840 0.001 0.000 0.883 7 L CB 0.015 42.076 42.059 0.004 0.000 1.136 7 L HN 0.079 nan 8.230 nan 0.000 0.492 8 L N 2.737 123.957 121.223 -0.004 0.000 2.994 8 L HA -0.009 4.331 4.340 -0.000 0.000 0.256 8 L C 1.115 177.977 176.870 -0.013 0.000 1.315 8 L CA 0.294 55.131 54.840 -0.006 0.000 1.143 8 L CB -0.341 41.710 42.059 -0.013 0.000 1.530 8 L HN 0.242 nan 8.230 nan 0.000 0.422 9 K N -1.294 119.103 120.400 -0.005 0.000 2.832 9 K HA 0.164 4.484 4.320 -0.000 0.000 0.211 9 K C 0.778 177.386 176.600 0.013 0.000 1.112 9 K CA -0.115 56.168 56.287 -0.007 0.000 1.108 9 K CB 0.425 32.921 32.500 -0.007 0.000 0.899 9 K HN 0.063 nan 8.250 nan 0.000 0.464 10 V N 0.789 120.718 119.914 0.024 0.000 2.239 10 V HA -0.118 4.002 4.120 -0.000 0.000 0.242 10 V C 1.166 177.298 176.094 0.063 0.000 1.038 10 V CA 0.836 63.163 62.300 0.044 0.000 1.002 10 V CB -0.376 31.477 31.823 0.050 0.000 0.641 10 V HN 0.427 nan 8.190 nan 0.000 0.449 11 L N 2.026 123.298 121.223 0.081 0.000 2.745 11 L HA 0.018 4.358 4.340 -0.000 0.000 0.273 11 L C 1.444 178.370 176.870 0.094 0.000 1.156 11 L CA 1.078 55.992 54.840 0.123 0.000 0.982 11 L CB -1.367 40.818 42.059 0.211 0.000 1.295 11 L HN 0.360 nan 8.230 nan 0.000 0.483 12 R N 2.201 122.753 120.500 0.087 0.000 2.206 12 R HA 0.441 4.781 4.340 -0.000 0.000 0.198 12 R C 0.265 176.599 176.300 0.056 0.000 0.986 12 R CA 0.767 56.902 56.100 0.059 0.000 1.029 12 R CB 0.658 30.985 30.300 0.046 0.000 0.966 12 R HN 0.781 nan 8.270 nan 0.000 0.487 13 A N 1.245 124.109 122.820 0.074 0.000 2.586 13 A HA 0.347 4.667 4.320 -0.000 0.000 0.296 13 A C -2.871 174.755 177.584 0.070 0.000 1.040 13 A CA -1.193 50.879 52.037 0.059 0.000 0.701 13 A CB 1.464 20.469 19.000 0.009 0.000 1.277 13 A HN -0.153 nan 8.150 nan 0.000 0.413 14 P HA 0.225 nan 4.420 nan 0.000 0.287 14 P C 0.089 177.426 177.300 0.062 0.000 1.281 14 P CA 0.282 63.407 63.100 0.041 0.000 0.781 14 P CB 1.112 32.815 31.700 0.006 0.000 0.903 15 H N 4.040 123.090 119.070 -0.033 0.000 2.299 15 H HA -0.079 4.477 4.556 -0.000 0.000 0.302 15 H C 0.650 175.954 175.328 -0.039 0.000 1.078 15 H CA 1.237 57.268 56.048 -0.028 0.000 1.323 15 H CB -0.809 28.965 29.762 0.021 0.000 1.381 15 H HN 0.088 nan 8.280 nan 0.000 0.498 16 V N 1.188 121.080 119.914 -0.037 0.000 5.637 16 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 16 V C -0.358 175.625 176.094 -0.186 0.000 0.678 16 V CA 1.222 63.464 62.300 -0.096 0.000 0.578 16 V CB -2.150 29.627 31.823 -0.077 0.000 0.235 16 V HN 0.446 nan 8.190 nan 0.000 0.609 17 S N 2.213 117.763 115.700 -0.251 0.000 2.647 17 S HA 0.657 5.127 4.470 -0.000 0.000 0.300 17 S C -0.263 174.279 174.600 -0.098 0.000 1.129 17 S CA -0.704 57.334 58.200 -0.270 0.000 1.029 17 S CB 2.175 65.010 63.200 -0.607 0.000 1.007 17 S HN 0.675 nan 8.310 nan 0.000 0.484 18 E N 1.315 121.479 120.200 -0.061 0.000 8.964 18 E HA -0.161 4.189 4.350 -0.000 0.000 0.468 18 E C -0.496 176.103 176.600 -0.001 0.000 1.286 18 E CA 0.281 56.672 56.400 -0.016 0.000 2.235 18 E CB -0.156 29.552 29.700 0.013 0.000 1.018 18 E HN 0.742 nan 8.360 nan 0.000 0.273 19 K N 0.668 121.072 120.400 0.006 0.000 2.942 19 K HA 0.029 4.349 4.320 -0.000 0.000 0.249 19 K C 1.046 177.660 176.600 0.022 0.000 0.911 19 K CA 0.721 57.013 56.287 0.009 0.000 1.100 19 K CB -0.207 32.299 32.500 0.009 0.000 0.952 19 K HN 0.442 nan 8.250 nan 0.000 0.467 20 A N -0.206 122.634 122.820 0.033 0.000 2.008 20 A HA -0.040 4.280 4.320 -0.000 0.000 0.201 20 A C 2.011 179.620 177.584 0.042 0.000 1.794 20 A CA 0.397 52.467 52.037 0.055 0.000 0.952 20 A CB -0.340 18.713 19.000 0.088 0.000 1.147 20 A HN 0.302 nan 8.150 nan 0.000 0.589 21 S N 0.848 116.571 115.700 0.038 0.000 2.370 21 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 21 S C 2.087 176.665 174.600 -0.037 0.000 1.033 21 S CA 2.477 60.671 58.200 -0.009 0.000 1.011 21 S CB -1.436 61.789 63.200 0.042 0.000 0.852 21 S HN 0.899 nan 8.310 nan 0.000 0.457 22 T N 0.604 115.144 114.554 -0.022 0.000 2.770 22 T HA 0.199 4.549 4.350 -0.000 0.000 0.263 22 T C 2.064 176.754 174.700 -0.016 0.000 1.039 22 T CA 1.222 63.306 62.100 -0.027 0.000 1.142 22 T CB -1.049 67.805 68.868 -0.024 0.000 0.868 22 T HN 0.548 nan 8.240 nan 0.000 0.435 23 A N 2.247 125.066 122.820 -0.002 0.000 1.859 23 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 23 A C 2.197 179.786 177.584 0.009 0.000 1.198 23 A CA 1.738 53.779 52.037 0.007 0.000 0.629 23 A CB -0.863 18.148 19.000 0.018 0.000 0.830 23 A HN 0.519 nan 8.150 nan 0.000 0.446 24 M N -0.214 119.395 119.600 0.016 0.000 3.168 24 M HA 0.094 4.574 4.480 -0.000 0.000 0.202 24 M C 0.956 177.249 176.300 -0.012 0.000 1.310 24 M CA 0.739 56.054 55.300 0.025 0.000 1.302 24 M CB -0.386 32.257 32.600 0.071 0.000 1.484 24 M HN 0.638 nan 8.290 nan 0.000 0.434 25 E N -0.365 119.824 120.200 -0.018 0.000 2.926 25 E HA 0.026 4.376 4.350 -0.000 0.000 0.232 25 E C 0.915 177.500 176.600 -0.024 0.000 1.095 25 E CA 0.190 56.569 56.400 -0.035 0.000 1.755 25 E CB 0.529 30.196 29.700 -0.054 0.000 2.411 25 E HN 0.138 nan 8.360 nan 0.000 1.046 26 K N 0.995 121.384 120.400 -0.018 0.000 2.515 26 K HA 0.051 4.371 4.320 -0.000 0.000 0.196 26 K C 1.674 178.270 176.600 -0.008 0.000 1.038 26 K CA 0.799 57.077 56.287 -0.014 0.000 0.967 26 K CB 0.175 32.668 32.500 -0.011 0.000 0.780 26 K HN 0.023 nan 8.250 nan 0.000 0.483 27 S N 0.505 116.203 115.700 -0.004 0.000 2.599 27 S HA 0.028 4.498 4.470 -0.000 0.000 0.236 27 S C -0.013 174.588 174.600 0.002 0.000 1.077 27 S CA 0.007 58.208 58.200 0.002 0.000 0.906 27 S CB 0.115 63.320 63.200 0.009 0.000 0.804 27 S HN 0.528 nan 8.310 nan 0.000 0.497 28 N N -0.110 118.590 118.700 -0.000 0.000 4.397 28 N HA 0.119 4.859 4.740 -0.000 0.000 0.215 28 N C -0.771 174.738 175.510 -0.003 0.000 1.272 28 N CA 0.231 53.281 53.050 -0.000 0.000 0.813 28 N CB -0.182 38.311 38.487 0.010 0.000 1.493 28 N HN 0.572 nan 8.380 nan 0.000 0.466 29 T N -1.694 112.856 114.554 -0.005 0.000 0.541 29 T HA -0.150 4.200 4.350 -0.000 0.000 0.774 29 T C -0.542 174.125 174.700 -0.055 0.000 0.992 29 T CA 0.272 62.365 62.100 -0.011 0.000 4.077 29 T CB -1.131 67.757 68.868 0.033 0.000 2.303 29 T HN 1.433 nan 8.240 nan 0.000 0.398 30 I N 1.169 121.690 120.570 -0.083 0.000 2.692 30 I HA 0.689 4.859 4.170 -0.000 0.000 0.293 30 I C -0.192 175.820 176.117 -0.176 0.000 1.200 30 I CA -0.973 60.247 61.300 -0.133 0.000 1.036 30 I CB 1.856 39.767 38.000 -0.148 0.000 1.258 30 I HN 1.139 nan 8.210 nan 0.000 0.421 31 V N 5.904 125.678 119.914 -0.233 0.000 2.850 31 V HA 0.907 5.027 4.120 -0.000 0.000 0.315 31 V C -0.861 175.186 176.094 -0.080 0.000 1.064 31 V CA -0.553 61.581 62.300 -0.276 0.000 0.979 31 V CB 1.597 33.104 31.823 -0.527 0.000 1.039 31 V HN 0.881 nan 8.190 nan 0.000 0.452 32 L N -0.637 120.585 121.223 -0.002 0.000 2.781 32 L HA 0.493 4.833 4.340 -0.000 0.000 0.256 32 L C -0.695 176.257 176.870 0.137 0.000 0.930 32 L CA -1.026 53.862 54.840 0.080 0.000 0.967 32 L CB 1.655 43.743 42.059 0.050 0.000 1.551 32 L HN 0.901 nan 8.230 nan 0.000 0.445 33 K N 2.380 122.881 120.400 0.168 0.000 2.491 33 K HA 0.366 4.686 4.320 -0.000 0.000 0.279 33 K C -0.538 176.164 176.600 0.170 0.000 1.026 33 K CA 0.250 56.670 56.287 0.222 0.000 1.070 33 K CB 0.606 33.144 32.500 0.063 0.000 0.887 33 K HN 0.710 nan 8.250 nan 0.000 0.481 34 V N 2.627 122.655 119.914 0.190 0.000 2.380 34 V HA 0.507 4.627 4.120 -0.000 0.000 0.268 34 V C 0.458 176.624 176.094 0.121 0.000 1.008 34 V CA -0.287 62.094 62.300 0.134 0.000 0.823 34 V CB -0.332 31.561 31.823 0.117 0.000 1.053 34 V HN 1.133 nan 8.190 nan 0.000 0.446 35 A N 2.956 125.841 122.820 0.108 0.000 5.481 35 A HA -0.258 4.062 4.320 -0.000 0.000 0.318 35 A C 1.497 179.146 177.584 0.108 0.000 1.837 35 A CA 2.077 54.169 52.037 0.091 0.000 0.717 35 A CB -1.318 17.721 19.000 0.065 0.000 1.349 35 A HN 0.943 nan 8.150 nan 0.000 0.388 36 K N -2.201 118.245 120.400 0.077 0.000 2.604 36 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 36 K C 0.845 177.470 176.600 0.041 0.000 1.733 36 K CA 1.041 57.369 56.287 0.067 0.000 1.115 36 K CB 0.019 32.559 32.500 0.068 0.000 1.532 36 K HN 0.628 nan 8.250 nan 0.000 0.595 37 D N 1.465 121.888 120.400 0.038 0.000 2.154 37 D HA 0.092 4.732 4.640 -0.000 0.000 0.211 37 D C 1.278 177.594 176.300 0.026 0.000 0.977 37 D CA 1.261 55.277 54.000 0.027 0.000 0.869 37 D CB -0.501 40.314 40.800 0.025 0.000 1.022 37 D HN 0.282 nan 8.370 nan 0.000 0.461 38 A N -0.364 122.476 122.820 0.033 0.000 6.022 38 A HA -0.224 4.096 4.320 -0.000 0.000 0.308 38 A C 1.054 178.653 177.584 0.025 0.000 1.896 38 A CA 2.554 54.611 52.037 0.035 0.000 0.781 38 A CB -1.385 17.639 19.000 0.041 0.000 1.249 38 A HN 0.571 nan 8.150 nan 0.000 0.403 39 T N -2.221 112.348 114.554 0.024 0.000 5.331 39 T HA 0.204 4.554 4.350 -0.000 0.000 0.323 39 T C 0.554 175.266 174.700 0.019 0.000 0.977 39 T CA 1.265 63.375 62.100 0.017 0.000 0.405 39 T CB -1.390 67.487 68.868 0.015 0.000 0.546 39 T HN 1.528 nan 8.240 nan 0.000 0.299 40 K N -0.384 120.032 120.400 0.027 0.000 7.382 40 K HA -0.337 3.983 4.320 -0.000 0.000 0.476 40 K C 1.712 178.332 176.600 0.032 0.000 0.371 40 K CA 1.987 58.292 56.287 0.030 0.000 1.942 40 K CB -1.931 30.581 32.500 0.020 0.000 0.717 40 K HN 0.468 nan 8.250 nan 0.000 0.835 41 A N 1.719 124.554 122.820 0.025 0.000 1.841 41 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 41 A C 1.791 179.393 177.584 0.029 0.000 1.195 41 A CA 1.942 53.994 52.037 0.025 0.000 0.611 41 A CB -0.563 18.448 19.000 0.018 0.000 0.835 41 A HN 0.629 nan 8.150 nan 0.000 0.443 42 E N -0.629 119.587 120.200 0.027 0.000 2.526 42 E HA 0.049 4.399 4.350 -0.000 0.000 0.198 42 E C 1.281 177.904 176.600 0.038 0.000 1.091 42 E CA 0.454 56.871 56.400 0.028 0.000 0.880 42 E CB -0.139 29.574 29.700 0.023 0.000 0.873 42 E HN 0.660 nan 8.360 nan 0.000 0.527 43 I N 0.009 120.607 120.570 0.046 0.000 3.718 43 I HA -0.035 4.135 4.170 -0.000 0.000 0.297 43 I C 2.346 178.507 176.117 0.073 0.000 1.220 43 I CA -0.000 61.338 61.300 0.063 0.000 1.381 43 I CB 0.220 38.258 38.000 0.063 0.000 1.238 43 I HN 0.047 nan 8.210 nan 0.000 0.448 44 K N 1.752 122.187 120.400 0.059 0.000 1.980 44 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 44 K C 2.022 178.658 176.600 0.061 0.000 1.043 44 K CA 1.501 57.824 56.287 0.060 0.000 0.938 44 K CB -0.176 32.350 32.500 0.044 0.000 0.724 44 K HN 0.194 nan 8.250 nan 0.000 0.438 45 A N 1.015 123.862 122.820 0.045 0.000 2.084 45 A HA -0.119 4.201 4.320 -0.000 0.000 0.221 45 A C 2.199 179.806 177.584 0.039 0.000 1.161 45 A CA 1.880 53.938 52.037 0.037 0.000 0.653 45 A CB -0.662 18.353 19.000 0.025 0.000 0.802 45 A HN 0.565 nan 8.150 nan 0.000 0.457 46 A N -0.675 122.175 122.820 0.050 0.000 1.872 46 A HA 0.075 4.395 4.320 -0.000 0.000 0.214 46 A C 1.911 179.543 177.584 0.080 0.000 1.187 46 A CA 1.509 53.574 52.037 0.046 0.000 0.614 46 A CB -0.663 18.373 19.000 0.059 0.000 0.826 46 A HN 0.479 nan 8.150 nan 0.000 0.442 47 V N 0.584 120.594 119.914 0.160 0.000 3.510 47 V HA -0.109 4.011 4.120 -0.000 0.000 0.270 47 V C 2.183 178.401 176.094 0.206 0.000 1.201 47 V CA 1.092 63.577 62.300 0.308 0.000 1.166 47 V CB -0.670 31.306 31.823 0.255 0.000 0.825 47 V HN 0.483 nan 8.190 nan 0.000 0.484 48 Q N 0.069 119.933 119.800 0.107 0.000 2.042 48 Q HA 0.046 4.386 4.340 -0.000 0.000 0.194 48 Q C 2.283 178.310 176.000 0.045 0.000 0.978 48 Q CA 0.801 56.647 55.803 0.072 0.000 0.828 48 Q CB -0.280 28.486 28.738 0.047 0.000 0.901 48 Q HN 0.420 nan 8.270 nan 0.000 0.461 49 K N 0.393 120.801 120.400 0.013 0.000 2.020 49 K HA -0.093 4.227 4.320 -0.000 0.000 0.212 49 K C 1.098 177.670 176.600 -0.046 0.000 1.050 49 K CA 0.803 57.080 56.287 -0.015 0.000 0.929 49 K CB -0.272 32.211 32.500 -0.028 0.000 0.714 49 K HN 0.115 nan 8.250 nan 0.000 0.443 50 L N 0.172 121.331 121.223 -0.107 0.000 2.421 50 L HA 0.150 4.490 4.340 -0.000 0.000 0.263 50 L C 1.436 178.216 176.870 -0.149 0.000 1.122 50 L CA 0.387 55.064 54.840 -0.272 0.000 0.804 50 L CB -0.311 41.417 42.059 -0.552 0.000 1.150 50 L HN 0.416 nan 8.230 nan 0.000 0.457 51 F N -1.473 118.480 119.950 0.005 0.000 2.597 51 F HA -0.373 4.154 4.527 -0.000 0.000 0.617 51 F C 0.881 176.684 175.800 0.005 0.000 0.497 51 F CA 1.058 59.060 58.000 0.005 0.000 0.788 51 F CB -0.825 38.179 39.000 0.007 0.000 1.646 51 F HN 0.607 nan 8.300 nan 0.000 0.258 52 E N 0.032 120.335 120.200 0.172 0.000 2.273 52 E HA -0.059 4.291 4.350 -0.000 0.000 0.177 52 E C -0.991 175.668 176.600 0.099 0.000 1.511 52 E CA 0.654 57.114 56.400 0.100 0.000 0.675 52 E CB -0.908 28.830 29.700 0.062 0.000 1.094 52 E HN 0.323 nan 8.360 nan 0.000 0.348 53 V N 0.399 120.375 119.914 0.105 0.000 3.074 53 V HA 0.217 4.337 4.120 -0.000 0.000 0.314 53 V C 1.574 177.699 176.094 0.051 0.000 1.117 53 V CA -1.000 61.341 62.300 0.068 0.000 1.014 53 V CB 1.965 33.820 31.823 0.054 0.000 1.057 53 V HN 0.207 nan 8.190 nan 0.000 0.438 54 E N 0.716 120.936 120.200 0.033 0.000 2.013 54 E HA -0.115 4.235 4.350 -0.000 0.000 0.202 54 E C 0.305 176.923 176.600 0.030 0.000 1.018 54 E CA 1.618 58.035 56.400 0.027 0.000 0.834 54 E CB -0.190 29.521 29.700 0.019 0.000 0.770 54 E HN 0.670 nan 8.360 nan 0.000 0.459 55 V N 2.585 122.515 119.914 0.026 0.000 3.964 55 V HA -0.200 3.920 4.120 -0.000 0.000 0.444 55 V C 1.065 177.175 176.094 0.026 0.000 0.680 55 V CA 1.093 63.410 62.300 0.029 0.000 1.854 55 V CB -1.264 30.584 31.823 0.042 0.000 2.264 55 V HN 0.431 nan 8.190 nan 0.000 0.491 56 E N 2.431 122.645 120.200 0.022 0.000 2.005 56 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 56 E C 1.143 177.756 176.600 0.022 0.000 0.987 56 E CA 1.870 58.282 56.400 0.020 0.000 0.814 56 E CB 0.561 30.271 29.700 0.017 0.000 0.772 56 E HN 0.615 nan 8.360 nan 0.000 0.453 57 V N -0.844 119.085 119.914 0.025 0.000 3.624 57 V HA 0.576 4.696 4.120 -0.000 0.000 0.297 57 V C -1.137 174.979 176.094 0.037 0.000 1.319 57 V CA -0.207 62.109 62.300 0.026 0.000 0.990 57 V CB 1.929 33.765 31.823 0.022 0.000 1.247 57 V HN 0.155 nan 8.190 nan 0.000 0.476 58 V N 2.520 122.457 119.914 0.039 0.000 2.972 58 V HA 0.444 4.564 4.120 -0.000 0.000 0.256 58 V C -2.054 174.066 176.094 0.043 0.000 1.564 58 V CA -0.723 61.610 62.300 0.055 0.000 0.895 58 V CB 1.590 33.444 31.823 0.052 0.000 1.143 58 V HN 0.914 nan 8.190 nan 0.000 0.480 59 N N 4.657 123.390 118.700 0.055 0.000 2.444 59 N HA 0.544 5.284 4.740 -0.000 0.000 0.262 59 N C 0.015 175.522 175.510 -0.006 0.000 0.974 59 N CA 0.075 53.118 53.050 -0.011 0.000 0.933 59 N CB 2.084 40.520 38.487 -0.085 0.000 1.137 59 N HN 0.937 nan 8.380 nan 0.000 0.498 60 T N -0.671 113.871 114.554 -0.020 0.000 2.936 60 T HA 0.822 5.172 4.350 -0.000 0.000 0.282 60 T C -0.138 174.512 174.700 -0.083 0.000 1.003 60 T CA -0.717 61.376 62.100 -0.012 0.000 1.005 60 T CB 1.187 70.058 68.868 0.006 0.000 1.097 60 T HN 0.399 nan 8.240 nan 0.000 0.532 61 L N -0.966 120.199 121.223 -0.096 0.000 2.643 61 L HA 0.716 5.056 4.340 -0.000 0.000 0.257 61 L C -0.973 175.774 176.870 -0.205 0.000 0.922 61 L CA -1.199 53.550 54.840 -0.152 0.000 0.909 61 L CB 0.854 42.794 42.059 -0.198 0.000 1.424 61 L HN 0.564 nan 8.230 nan 0.000 0.422 62 V N 1.499 121.294 119.914 -0.198 0.000 3.214 62 V HA 0.675 4.795 4.120 -0.000 0.000 0.306 62 V C 0.032 175.898 176.094 -0.380 0.000 1.078 62 V CA -0.619 61.530 62.300 -0.251 0.000 1.077 62 V CB 1.519 33.251 31.823 -0.152 0.000 1.121 62 V HN 0.626 nan 8.190 nan 0.000 0.468 63 V N 1.957 121.565 119.914 -0.509 0.000 2.419 63 V HA 0.282 4.402 4.120 -0.000 0.000 0.287 63 V C 0.655 176.589 176.094 -0.266 0.000 1.017 63 V CA -0.767 61.201 62.300 -0.554 0.000 0.844 63 V CB 1.137 32.222 31.823 -1.230 0.000 1.011 63 V HN 0.819 nan 8.190 nan 0.000 0.429 64 K N 3.260 123.576 120.400 -0.141 0.000 2.163 64 K HA -0.065 4.255 4.320 -0.000 0.000 0.210 64 K C 1.145 177.753 176.600 0.013 0.000 1.048 64 K CA 1.493 57.750 56.287 -0.051 0.000 0.928 64 K CB -0.560 31.919 32.500 -0.035 0.000 0.716 64 K HN 1.347 nan 8.250 nan 0.000 0.459 65 G N -0.183 108.651 108.800 0.057 0.000 2.781 65 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.683 65 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.683 65 G C -0.959 173.994 174.900 0.088 0.000 1.390 65 G CA -0.283 44.901 45.100 0.140 0.000 0.850 65 G HN 0.126 nan 8.290 nan 0.000 0.557 66 K N -1.262 119.192 120.400 0.089 0.000 2.258 66 K HA 0.795 5.115 4.320 -0.000 0.000 0.236 66 K C -0.623 175.998 176.600 0.035 0.000 1.008 66 K CA -0.812 55.509 56.287 0.055 0.000 0.869 66 K CB 2.749 35.283 32.500 0.057 0.000 1.171 66 K HN 1.111 nan 8.250 nan 0.000 0.447 67 V N 1.722 121.648 119.914 0.020 0.000 2.686 67 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 67 V C -1.507 174.584 176.094 -0.005 0.000 1.065 67 V CA -0.309 61.994 62.300 0.006 0.000 0.894 67 V CB 1.591 33.417 31.823 0.005 0.000 1.004 67 V HN 0.795 nan 8.190 nan 0.000 0.424 68 K N 3.847 124.233 120.400 -0.022 0.000 1.757 68 K HA 0.830 5.150 4.320 -0.000 0.000 0.294 68 K C -0.428 176.129 176.600 -0.071 0.000 0.907 68 K CA -0.603 55.663 56.287 -0.036 0.000 0.665 68 K CB 0.130 32.607 32.500 -0.037 0.000 3.156 68 K HN 0.916 nan 8.250 nan 0.000 1.117 69 R N 0.230 120.653 120.500 -0.128 0.000 4.826 69 R HA -0.101 4.239 4.340 -0.000 0.000 0.343 69 R C -1.618 174.572 176.300 -0.183 0.000 1.027 69 R CA 0.184 56.126 56.100 -0.264 0.000 1.316 69 R CB -1.267 28.909 30.300 -0.206 0.000 2.411 69 R HN 0.853 nan 8.270 nan 0.000 0.712 70 H N 2.396 121.470 119.070 0.008 0.000 2.508 70 H HA 0.728 5.284 4.556 -0.000 0.000 0.358 70 H C 1.365 176.696 175.328 0.006 0.000 1.212 70 H CA -0.070 55.982 56.048 0.007 0.000 1.356 70 H CB 0.500 30.265 29.762 0.006 0.000 1.525 70 H HN 1.170 nan 8.280 nan 0.000 0.578 71 G N 0.883 109.794 108.800 0.185 0.000 2.596 71 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.295 71 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.295 71 G C 0.639 175.585 174.900 0.076 0.000 1.240 71 G CA 0.703 45.866 45.100 0.104 0.000 0.985 71 G HN 0.992 nan 8.290 nan 0.000 0.555 72 Q N 0.213 120.051 119.800 0.063 0.000 2.320 72 Q HA 0.306 4.646 4.340 -0.000 0.000 0.201 72 Q C 0.814 176.840 176.000 0.044 0.000 0.910 72 Q CA 0.163 55.992 55.803 0.043 0.000 0.946 72 Q CB 0.424 29.180 28.738 0.031 0.000 1.062 72 Q HN 0.367 nan 8.270 nan 0.000 0.503 73 R N 0.752 121.290 120.500 0.064 0.000 2.732 73 R HA 0.584 4.924 4.340 -0.000 0.000 0.278 73 R C -0.965 175.343 176.300 0.013 0.000 0.976 73 R CA -1.024 55.104 56.100 0.046 0.000 0.963 73 R CB 1.600 31.944 30.300 0.073 0.000 1.150 73 R HN 0.115 nan 8.270 nan 0.000 0.478 74 I N -0.913 119.653 120.570 -0.005 0.000 2.892 74 I HA 0.655 4.825 4.170 -0.000 0.000 0.306 74 I C -0.584 175.511 176.117 -0.036 0.000 1.078 74 I CA -0.409 60.876 61.300 -0.025 0.000 1.032 74 I CB 2.453 40.447 38.000 -0.010 0.000 1.229 74 I HN 0.640 nan 8.210 nan 0.000 0.435 75 G N 5.332 114.104 108.800 -0.048 0.000 2.733 75 G HA2 0.543 4.503 3.960 -0.000 0.000 0.289 75 G HA3 0.543 4.503 3.960 -0.000 0.000 0.289 75 G C -1.216 173.670 174.900 -0.024 0.000 1.473 75 G CA -0.681 44.395 45.100 -0.041 0.000 1.123 75 G HN 0.497 nan 8.290 nan 0.000 0.544 76 R N 1.191 121.687 120.500 -0.007 0.000 2.643 76 R HA 0.558 4.898 4.340 -0.000 0.000 0.272 76 R C 0.443 176.753 176.300 0.016 0.000 0.995 76 R CA -0.761 55.343 56.100 0.007 0.000 1.032 76 R CB 2.215 32.523 30.300 0.013 0.000 1.126 76 R HN 0.502 nan 8.270 nan 0.000 0.505 77 R N 0.093 120.612 120.500 0.032 0.000 2.523 77 R HA 0.385 4.725 4.340 -0.000 0.000 0.216 77 R C -0.169 176.169 176.300 0.064 0.000 1.279 77 R CA -0.459 55.669 56.100 0.046 0.000 1.015 77 R CB 0.536 30.876 30.300 0.066 0.000 1.756 77 R HN 0.468 nan 8.270 nan 0.000 0.528 78 S N 0.185 115.942 115.700 0.095 0.000 2.513 78 S HA 0.255 4.725 4.470 -0.000 0.000 0.299 78 S C -1.389 173.346 174.600 0.225 0.000 1.087 78 S CA -0.904 57.367 58.200 0.119 0.000 1.012 78 S CB 1.790 65.044 63.200 0.090 0.000 1.044 78 S HN 0.331 nan 8.310 nan 0.000 0.485 79 D N 2.488 122.997 120.400 0.182 0.000 2.313 79 D HA 0.541 5.181 4.640 -0.000 0.000 0.247 79 D C -0.184 176.292 176.300 0.293 0.000 1.094 79 D CA -0.166 53.942 54.000 0.181 0.000 0.925 79 D CB 0.585 41.415 40.800 0.051 0.000 1.188 79 D HN 0.516 nan 8.370 nan 0.000 0.430 80 W N -0.283 121.018 121.300 0.002 0.000 3.042 80 W HA 0.584 5.244 4.660 -0.000 0.000 0.342 80 W C -1.017 175.500 176.519 -0.004 0.000 1.240 80 W CA -1.098 56.248 57.345 0.002 0.000 1.166 80 W CB 0.544 30.007 29.460 0.004 0.000 1.469 80 W HN 0.168 nan 8.180 nan 0.000 0.579 81 K N 1.561 122.061 120.400 0.166 0.000 2.118 81 K HA 0.435 4.755 4.320 -0.000 0.000 0.254 81 K C -0.382 176.265 176.600 0.079 0.000 0.961 81 K CA -0.305 55.988 56.287 0.010 0.000 0.876 81 K CB 1.521 34.057 32.500 0.060 0.000 1.077 81 K HN 0.298 nan 8.250 nan 0.000 0.440 82 K N 1.581 121.963 120.400 -0.031 0.000 2.156 82 K HA 0.463 4.783 4.320 -0.000 0.000 0.250 82 K C -0.112 176.585 176.600 0.162 0.000 0.955 82 K CA -0.409 55.923 56.287 0.076 0.000 0.855 82 K CB 1.869 34.397 32.500 0.047 0.000 1.101 82 K HN 0.762 nan 8.250 nan 0.000 0.434 83 A N 1.617 124.541 122.820 0.173 0.000 2.109 83 A HA 0.072 4.392 4.320 -0.000 0.000 0.220 83 A C -0.576 177.158 177.584 0.250 0.000 1.613 83 A CA 0.657 52.781 52.037 0.146 0.000 0.620 83 A CB -0.650 18.387 19.000 0.062 0.000 1.212 83 A HN 0.787 nan 8.150 nan 0.000 0.508 84 Y N -1.686 118.618 120.300 0.007 0.000 2.978 84 Y HA -0.159 4.391 4.550 -0.000 0.000 0.142 84 Y C 1.060 176.959 175.900 -0.002 0.000 1.837 84 Y CA 0.096 58.196 58.100 -0.001 0.000 0.947 84 Y CB -2.135 36.318 38.460 -0.011 0.000 1.519 84 Y HN 0.087 nan 8.280 nan 0.000 0.359 85 V N -0.332 119.622 119.914 0.067 0.000 2.346 85 V HA -0.113 4.007 4.120 -0.000 0.000 0.244 85 V C 1.249 177.369 176.094 0.043 0.000 1.037 85 V CA 1.585 63.914 62.300 0.047 0.000 1.029 85 V CB -0.445 31.380 31.823 0.005 0.000 0.663 85 V HN 1.164 nan 8.190 nan 0.000 0.454 86 T N -0.395 114.175 114.554 0.027 0.000 0.600 86 T HA -0.194 4.156 4.350 -0.000 0.000 0.767 86 T C -1.069 173.638 174.700 0.013 0.000 0.991 86 T CA 0.104 62.219 62.100 0.024 0.000 4.044 86 T CB -1.952 66.941 68.868 0.041 0.000 2.284 86 T HN 0.324 nan 8.240 nan 0.000 0.395 87 L N 3.972 125.195 121.223 0.001 0.000 2.341 87 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 87 L C 1.624 178.497 176.870 0.005 0.000 1.005 87 L CA -1.535 53.306 54.840 0.002 0.000 0.818 87 L CB 1.484 43.536 42.059 -0.012 0.000 1.259 87 L HN 0.506 nan 8.230 nan 0.000 0.418 88 K N 1.635 122.040 120.400 0.009 0.000 1.980 88 K HA -0.130 4.190 4.320 -0.000 0.000 0.229 88 K C 0.902 177.505 176.600 0.006 0.000 1.026 88 K CA 1.679 57.971 56.287 0.009 0.000 1.055 88 K CB 0.158 32.665 32.500 0.011 0.000 0.741 88 K HN 0.585 nan 8.250 nan 0.000 0.448 89 E N -1.525 118.679 120.200 0.007 0.000 2.601 89 E HA 0.138 4.488 4.350 -0.000 0.000 0.219 89 E C 1.370 177.973 176.600 0.005 0.000 0.964 89 E CA 0.196 56.599 56.400 0.005 0.000 1.050 89 E CB 0.548 30.251 29.700 0.006 0.000 1.068 89 E HN 0.472 nan 8.360 nan 0.000 0.496 90 G N 1.228 110.032 108.800 0.007 0.000 2.882 90 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.206 90 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.206 90 G C 0.592 175.493 174.900 0.001 0.000 1.155 90 G CA -0.135 44.971 45.100 0.009 0.000 0.800 90 G HN 0.107 nan 8.290 nan 0.000 0.524 91 Q N 0.388 120.185 119.800 -0.005 0.000 2.388 91 Q HA 0.144 4.484 4.340 -0.000 0.000 0.246 91 Q C 0.340 176.333 176.000 -0.012 0.000 1.246 91 Q CA 0.128 55.922 55.803 -0.015 0.000 0.895 91 Q CB 0.016 28.745 28.738 -0.015 0.000 1.510 91 Q HN 0.579 nan 8.270 nan 0.000 0.503 92 N N 0.795 119.487 118.700 -0.012 0.000 2.529 92 N HA 0.116 4.856 4.740 -0.000 0.000 0.231 92 N C -0.355 175.147 175.510 -0.012 0.000 1.072 92 N CA -0.121 52.925 53.050 -0.007 0.000 0.854 92 N CB 0.698 39.186 38.487 0.002 0.000 1.465 92 N HN 0.180 nan 8.380 nan 0.000 0.452 93 L N 0.000 121.211 121.223 -0.019 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 93 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502