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 1vos_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.294 176.300 -0.010 0.000 0.893 8 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 8 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 9 N N 0.887 119.580 118.700 -0.012 0.000 4.088 9 N HA -0.169 4.571 4.740 0.000 0.000 0.318 9 N C -1.698 173.806 175.510 -0.009 0.000 2.184 9 N CA 0.766 53.810 53.050 -0.011 0.000 3.032 9 N CB -0.015 38.468 38.487 -0.007 0.000 0.280 9 N HN 0.422 nan 8.380 nan 0.000 0.793 10 L N 1.507 122.724 121.223 -0.010 0.000 2.545 10 L HA 0.313 4.653 4.340 0.000 0.000 0.258 10 L C 0.774 177.644 176.870 -0.001 0.000 0.942 10 L CA -0.313 54.524 54.840 -0.004 0.000 0.855 10 L CB 2.087 44.141 42.059 -0.008 0.000 1.374 10 L HN 0.652 nan 8.230 nan 0.000 0.411 11 S N 2.182 117.886 115.700 0.007 0.000 2.421 11 S HA 0.080 4.550 4.470 0.000 0.000 0.224 11 S C 1.434 176.047 174.600 0.021 0.000 1.035 11 S CA 0.826 59.032 58.200 0.011 0.000 0.953 11 S CB 0.235 63.441 63.200 0.009 0.000 0.810 11 S HN 0.749 nan 8.310 nan 0.000 0.497 12 A N 0.931 123.768 122.820 0.028 0.000 2.258 12 A HA 0.250 4.570 4.320 0.000 0.000 0.206 12 A C 1.556 179.187 177.584 0.078 0.000 1.222 12 A CA 0.307 52.371 52.037 0.045 0.000 0.822 12 A CB -0.628 18.398 19.000 0.044 0.000 0.804 12 A HN 0.480 nan 8.150 nan 0.000 0.483 13 L N -1.412 119.844 121.223 0.055 0.000 2.558 13 L HA 0.003 4.343 4.340 0.000 0.000 0.225 13 L C 2.198 179.113 176.870 0.076 0.000 1.128 13 L CA 0.572 55.446 54.840 0.055 0.000 0.868 13 L CB -0.210 41.831 42.059 -0.031 0.000 1.006 13 L HN 0.565 nan 8.230 nan 0.000 0.454 14 K N 0.348 120.782 120.400 0.056 0.000 1.969 14 K HA -0.270 4.050 4.320 0.000 0.000 0.223 14 K C 2.201 178.837 176.600 0.060 0.000 1.048 14 K CA 1.480 57.794 56.287 0.044 0.000 0.983 14 K CB -0.243 32.275 32.500 0.029 0.000 0.738 14 K HN 0.051 nan 8.250 nan 0.000 0.446 15 R N 0.071 120.604 120.500 0.055 0.000 2.193 15 R HA -0.160 4.180 4.340 0.000 0.000 0.229 15 R C 2.238 178.577 176.300 0.065 0.000 1.110 15 R CA 1.334 57.459 56.100 0.042 0.000 0.988 15 R CB -0.585 29.726 30.300 0.017 0.000 0.871 15 R HN 0.512 nan 8.270 nan 0.000 0.458 16 H N 0.933 120.003 119.070 -0.001 0.000 2.326 16 H HA 0.017 4.573 4.556 0.000 0.000 0.301 16 H C 0.400 175.728 175.328 -0.000 0.000 1.081 16 H CA 1.247 57.295 56.048 -0.000 0.000 1.334 16 H CB 0.097 29.859 29.762 -0.000 0.000 1.385 16 H HN 0.034 nan 8.280 nan 0.000 0.504 17 R N 1.345 121.967 120.500 0.203 0.000 4.739 17 R HA 0.017 4.357 4.340 0.000 0.000 0.203 17 R C 0.793 177.137 176.300 0.074 0.000 2.125 17 R CA 0.214 56.379 56.100 0.108 0.000 1.743 17 R CB 0.130 30.456 30.300 0.043 0.000 1.271 17 R HN 0.588 nan 8.270 nan 0.000 0.746 18 Q N -1.802 118.043 119.800 0.076 0.000 2.398 18 Q HA -0.010 4.330 4.340 0.000 0.000 0.238 18 Q C 1.578 177.594 176.000 0.027 0.000 0.761 18 Q CA 0.394 56.220 55.803 0.038 0.000 0.960 18 Q CB 0.529 29.282 28.738 0.025 0.000 1.288 18 Q HN 0.356 nan 8.270 nan 0.000 0.503 19 S N 1.218 116.932 115.700 0.024 0.000 2.507 19 S HA -0.081 4.389 4.470 0.000 0.000 0.235 19 S C 1.778 176.390 174.600 0.020 0.000 0.988 19 S CA 0.449 58.652 58.200 0.005 0.000 0.944 19 S CB -0.170 63.015 63.200 -0.026 0.000 0.762 19 S HN 0.321 nan 8.310 nan 0.000 0.526 20 L N 0.881 122.127 121.223 0.039 0.000 2.017 20 L HA 0.013 4.353 4.340 0.000 0.000 0.208 20 L C 1.530 178.412 176.870 0.021 0.000 1.073 20 L CA 1.521 56.382 54.840 0.035 0.000 0.745 20 L CB -0.164 41.919 42.059 0.040 0.000 0.894 20 L HN 0.215 nan 8.230 nan 0.000 0.432 21 K N -0.979 119.431 120.400 0.018 0.000 2.576 21 K HA 0.093 4.413 4.320 0.000 0.000 0.209 21 K C 1.264 177.869 176.600 0.008 0.000 1.049 21 K CA -0.208 56.086 56.287 0.012 0.000 1.140 21 K CB 0.470 32.977 32.500 0.011 0.000 0.871 21 K HN 0.234 nan 8.250 nan 0.000 0.479 22 R N 0.670 121.175 120.500 0.007 0.000 2.087 22 R HA 0.072 4.412 4.340 0.000 0.000 0.216 22 R C 1.730 178.031 176.300 0.002 0.000 1.114 22 R CA 0.701 56.803 56.100 0.003 0.000 1.002 22 R CB 0.279 30.579 30.300 -0.001 0.000 0.903 22 R HN -0.087 nan 8.270 nan 0.000 0.445 23 R N 1.082 121.584 120.500 0.003 0.000 2.285 23 R HA -0.053 4.287 4.340 0.000 0.000 0.213 23 R C 1.954 178.256 176.300 0.003 0.000 1.068 23 R CA 0.357 56.458 56.100 0.003 0.000 1.004 23 R CB -0.692 29.610 30.300 0.004 0.000 0.873 23 R HN 0.212 nan 8.270 nan 0.000 0.467 24 L N 0.260 121.486 121.223 0.004 0.000 1.997 24 L HA -0.247 4.093 4.340 0.000 0.000 0.216 24 L C 2.106 178.977 176.870 0.003 0.000 1.074 24 L CA 2.118 56.960 54.840 0.004 0.000 0.763 24 L CB -0.265 41.797 42.059 0.004 0.000 0.890 24 L HN 0.078 nan 8.230 nan 0.000 0.434 25 R N -0.988 119.514 120.500 0.002 0.000 2.173 25 R HA 0.012 4.352 4.340 0.000 0.000 0.208 25 R C 2.085 178.386 176.300 0.002 0.000 1.035 25 R CA 0.645 56.746 56.100 0.002 0.000 1.004 25 R CB -0.218 30.082 30.300 0.001 0.000 0.917 25 R HN 0.452 nan 8.270 nan 0.000 0.462 26 N N 1.154 119.856 118.700 0.002 0.000 2.036 26 N HA -0.241 4.499 4.740 0.000 0.000 0.195 26 N C 1.415 176.927 175.510 0.003 0.000 1.037 26 N CA 1.580 54.631 53.050 0.002 0.000 0.855 26 N CB -0.275 38.213 38.487 0.001 0.000 1.033 26 N HN 0.078 nan 8.380 nan 0.000 0.423 27 K N 1.327 121.729 120.400 0.003 0.000 2.052 27 K HA -0.155 4.165 4.320 0.000 0.000 0.215 27 K C 1.820 178.422 176.600 0.003 0.000 1.053 27 K CA 1.932 58.221 56.287 0.003 0.000 0.934 27 K CB -0.783 31.719 32.500 0.003 0.000 0.717 27 K HN 0.190 nan 8.250 nan 0.000 0.450 28 A N 0.438 123.259 122.820 0.003 0.000 1.933 28 A HA -0.195 4.125 4.320 0.000 0.000 0.218 28 A C 1.925 179.511 177.584 0.003 0.000 1.175 28 A CA 2.020 54.059 52.037 0.003 0.000 0.628 28 A CB -0.476 18.525 19.000 0.003 0.000 0.814 28 A HN 0.471 nan 8.150 nan 0.000 0.444 29 K N 0.034 120.436 120.400 0.004 0.000 1.985 29 K HA -0.154 4.166 4.320 0.000 0.000 0.210 29 K C 2.009 178.612 176.600 0.005 0.000 1.047 29 K CA 1.864 58.154 56.287 0.004 0.000 0.932 29 K CB -0.241 32.262 32.500 0.005 0.000 0.716 29 K HN 0.385 nan 8.250 nan 0.000 0.439 30 K N 0.932 121.335 120.400 0.005 0.000 2.148 30 K HA -0.079 4.241 4.320 0.000 0.000 0.204 30 K C 2.396 178.998 176.600 0.004 0.000 1.050 30 K CA 1.427 57.717 56.287 0.005 0.000 0.942 30 K CB -0.099 32.404 32.500 0.005 0.000 0.724 30 K HN 0.206 nan 8.250 nan 0.000 0.446 31 S N 1.352 117.054 115.700 0.003 0.000 2.359 31 S HA -0.217 4.253 4.470 0.000 0.000 0.224 31 S C 2.339 176.941 174.600 0.003 0.000 1.035 31 S CA 1.161 59.363 58.200 0.003 0.000 1.018 31 S CB -0.545 62.657 63.200 0.003 0.000 0.876 31 S HN 0.298 nan 8.310 nan 0.000 0.448 32 A N 1.988 124.810 122.820 0.003 0.000 1.902 32 A HA 0.067 4.387 4.320 0.000 0.000 0.217 32 A C 2.257 179.843 177.584 0.003 0.000 1.181 32 A CA 1.495 53.533 52.037 0.003 0.000 0.623 32 A CB -0.881 18.121 19.000 0.003 0.000 0.818 32 A HN 0.609 nan 8.150 nan 0.000 0.443 33 I N -0.394 120.178 120.570 0.004 0.000 2.127 33 I HA -0.323 3.847 4.170 0.000 0.000 0.241 33 I C 2.463 178.582 176.117 0.003 0.000 1.075 33 I CA 1.907 63.209 61.300 0.004 0.000 1.334 33 I CB -0.404 37.599 38.000 0.005 0.000 1.040 33 I HN 0.292 nan 8.210 nan 0.000 0.405 34 K N 0.503 120.904 120.400 0.003 0.000 2.020 34 K HA -0.173 4.147 4.320 0.000 0.000 0.212 34 K C 2.051 178.652 176.600 0.002 0.000 1.050 34 K CA 2.209 58.498 56.287 0.002 0.000 0.929 34 K CB -0.654 31.847 32.500 0.002 0.000 0.714 34 K HN 0.284 nan 8.250 nan 0.000 0.443 35 T N 1.647 116.202 114.554 0.002 0.000 2.803 35 T HA -0.084 4.266 4.350 0.000 0.000 0.269 35 T C 1.617 176.318 174.700 0.001 0.000 1.052 35 T CA 1.037 63.138 62.100 0.001 0.000 1.136 35 T CB -0.094 68.775 68.868 0.002 0.000 0.864 35 T HN 0.119 nan 8.240 nan 0.000 0.467 36 L N 0.497 121.721 121.223 0.001 0.000 2.591 36 L HA 0.183 4.523 4.340 0.000 0.000 0.228 36 L C 1.977 178.848 176.870 0.001 0.000 1.133 36 L CA 0.351 55.192 54.840 0.001 0.000 0.880 36 L CB 0.021 42.081 42.059 0.002 0.000 1.033 36 L HN 0.172 nan 8.230 nan 0.000 0.450 37 S N -1.030 114.671 115.700 0.001 0.000 2.512 37 S HA 0.075 4.545 4.470 0.000 0.000 0.216 37 S C 1.647 176.247 174.600 -0.000 0.000 1.006 37 S CA -0.161 58.039 58.200 0.000 0.000 0.915 37 S CB 0.459 63.659 63.200 0.000 0.000 0.824 37 S HN 0.292 nan 8.310 nan 0.000 0.497 38 K N 1.725 122.126 120.400 0.000 0.000 1.973 38 K HA 0.017 4.337 4.320 0.000 0.000 0.210 38 K C 0.114 176.714 176.600 -0.000 0.000 1.045 38 K CA 0.797 57.084 56.287 0.000 0.000 0.937 38 K CB -0.073 32.427 32.500 0.000 0.000 0.721 38 K HN 0.074 nan 8.250 nan 0.000 0.438 39 K N 0.931 121.331 120.400 -0.000 0.000 2.395 39 K HA 0.067 4.387 4.320 0.000 0.000 0.283 39 K C 0.184 176.784 176.600 -0.001 0.000 1.068 39 K CA 0.498 56.785 56.287 -0.000 0.000 1.039 39 K CB 1.092 33.592 32.500 -0.000 0.000 0.924 39 K HN 0.368 nan 8.250 nan 0.000 0.468 40 A N 1.669 124.489 122.820 -0.001 0.000 2.025 40 A HA 0.082 4.402 4.320 0.000 0.000 0.162 40 A C 0.858 178.441 177.584 -0.001 0.000 1.995 40 A CA 0.122 52.158 52.037 -0.001 0.000 1.547 40 A CB 0.429 19.428 19.000 -0.001 0.000 1.629 40 A HN 0.327 nan 8.150 nan 0.000 0.309 41 V N -0.599 119.315 119.914 -0.001 0.000 3.161 41 V HA 0.053 4.173 4.120 0.000 0.000 0.228 41 V C 2.022 178.115 176.094 -0.001 0.000 1.415 41 V CA 1.131 63.431 62.300 -0.001 0.000 1.285 41 V CB 0.082 31.905 31.823 -0.001 0.000 1.100 41 V HN 0.515 nan 8.190 nan 0.000 0.478 42 Q N 0.585 120.384 119.800 -0.001 0.000 2.135 42 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 42 Q C 1.827 177.827 176.000 -0.000 0.000 0.981 42 Q CA 1.770 57.573 55.803 -0.001 0.000 0.856 42 Q CB -0.070 28.668 28.738 -0.000 0.000 0.902 42 Q HN 0.610 nan 8.270 nan 0.000 0.425 43 L N -0.075 121.148 121.223 -0.000 0.000 2.627 43 L HA 0.116 4.456 4.340 0.000 0.000 0.233 43 L C 1.088 177.958 176.870 -0.000 0.000 1.144 43 L CA 0.224 55.064 54.840 -0.000 0.000 0.892 43 L CB 0.053 42.112 42.059 -0.000 0.000 1.039 43 L HN 0.191 nan 8.230 nan 0.000 0.442 44 A N -1.115 121.705 122.820 -0.001 0.000 2.594 44 A HA 0.095 4.415 4.320 0.000 0.000 0.287 44 A C 1.733 179.316 177.584 -0.001 0.000 1.227 44 A CA -0.319 51.718 52.037 -0.001 0.000 0.952 44 A CB 0.183 19.183 19.000 -0.001 0.000 1.161 44 A HN 0.334 nan 8.150 nan 0.000 0.524 45 Q N 0.546 120.346 119.800 -0.001 0.000 1.993 45 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 45 Q C 1.566 177.566 176.000 -0.000 0.000 0.984 45 Q CA 2.348 58.151 55.803 -0.001 0.000 0.837 45 Q CB -0.057 28.681 28.738 -0.000 0.000 0.902 45 Q HN 0.782 nan 8.270 nan 0.000 0.423 46 E N -1.360 118.840 120.200 -0.000 0.000 2.028 46 E HA -0.026 4.324 4.350 0.000 0.000 0.190 46 E C 0.625 177.225 176.600 -0.000 0.000 0.984 46 E CA 0.795 57.195 56.400 -0.000 0.000 0.800 46 E CB 0.182 29.881 29.700 -0.000 0.000 0.758 46 E HN 0.541 nan 8.360 nan 0.000 0.448 47 G N 0.983 109.783 108.800 -0.000 0.000 2.767 47 G HA2 -0.071 3.889 3.960 0.000 0.000 0.228 47 G HA3 -0.071 3.889 3.960 0.000 0.000 0.228 47 G C -0.570 174.330 174.900 -0.000 0.000 1.271 47 G CA -0.739 44.361 45.100 -0.001 0.000 1.029 47 G HN -0.094 nan 8.290 nan 0.000 0.543 48 K N -0.160 120.239 120.400 -0.000 0.000 2.118 48 K HA 0.738 5.058 4.320 0.000 0.000 0.264 48 K C 0.950 177.550 176.600 -0.001 0.000 1.000 48 K CA 0.227 56.514 56.287 -0.000 0.000 0.929 48 K CB 1.861 34.361 32.500 -0.000 0.000 1.021 48 K HN 0.416 nan 8.250 nan 0.000 0.463 49 A N 1.317 124.136 122.820 -0.000 0.000 1.999 49 A HA 0.033 4.353 4.320 0.000 0.000 0.190 49 A C 1.390 178.974 177.584 -0.000 0.000 1.737 49 A CA -0.191 51.845 52.037 -0.001 0.000 1.257 49 A CB -0.040 18.960 19.000 -0.001 0.000 1.401 49 A HN 0.840 nan 8.150 nan 0.000 0.430 50 E N 0.727 120.926 120.200 -0.000 0.000 2.279 50 E HA -0.276 4.074 4.350 0.000 0.000 0.205 50 E C 1.294 177.894 176.600 -0.000 0.000 1.028 50 E CA 1.748 58.148 56.400 -0.000 0.000 0.830 50 E CB -0.044 29.655 29.700 -0.000 0.000 0.736 50 E HN 0.912 nan 8.360 nan 0.000 0.478 51 E N -1.922 118.278 120.200 -0.000 0.000 2.603 51 E HA 0.258 4.608 4.350 0.000 0.000 0.224 51 E C 1.635 178.235 176.600 -0.000 0.000 0.896 51 E CA 0.451 56.851 56.400 -0.000 0.000 1.224 51 E CB 0.252 29.951 29.700 -0.000 0.000 1.206 51 E HN 0.105 nan 8.360 nan 0.000 0.576 52 A N 1.955 124.775 122.820 -0.001 0.000 2.070 52 A HA -0.091 4.229 4.320 0.000 0.000 0.220 52 A C 2.223 179.807 177.584 -0.001 0.000 1.159 52 A CA 1.268 53.304 52.037 -0.001 0.000 0.656 52 A CB -0.539 18.460 19.000 -0.001 0.000 0.800 52 A HN 0.267 nan 8.150 nan 0.000 0.453 53 L N -1.951 119.272 121.223 -0.001 0.000 2.313 53 L HA 0.208 4.548 4.340 0.000 0.000 0.214 53 L C 1.847 178.717 176.870 -0.001 0.000 1.119 53 L CA 1.873 56.712 54.840 -0.001 0.000 0.809 53 L CB -0.860 41.198 42.059 -0.001 0.000 0.933 53 L HN 0.107 nan 8.230 nan 0.000 0.449 54 K N 1.094 121.494 120.400 -0.001 0.000 2.362 54 K HA 0.046 4.366 4.320 0.000 0.000 0.200 54 K C 1.803 178.403 176.600 -0.000 0.000 1.046 54 K CA 0.974 57.261 56.287 -0.000 0.000 0.952 54 K CB -0.471 32.029 32.500 -0.000 0.000 0.753 54 K HN 0.434 nan 8.250 nan 0.000 0.466 55 I N 0.585 121.154 120.570 -0.001 0.000 2.700 55 I HA -0.246 3.924 4.170 0.000 0.000 0.261 55 I C 2.222 178.338 176.117 -0.001 0.000 1.219 55 I CA 0.537 61.836 61.300 -0.001 0.000 1.463 55 I CB -0.365 37.634 38.000 -0.001 0.000 1.092 55 I HN 0.309 nan 8.210 nan 0.000 0.452 56 M N 1.069 120.668 119.600 -0.001 0.000 2.195 56 M HA -0.226 4.254 4.480 0.000 0.000 0.260 56 M C 1.774 178.073 176.300 -0.002 0.000 1.066 56 M CA 2.168 57.467 55.300 -0.002 0.000 1.089 56 M CB -0.419 32.180 32.600 -0.002 0.000 1.377 56 M HN 0.244 nan 8.290 nan 0.000 0.411 57 R N -2.137 118.362 120.500 -0.001 0.000 2.556 57 R HA 0.056 4.396 4.340 0.000 0.000 0.276 57 R C 1.656 177.956 176.300 0.001 0.000 0.931 57 R CA 0.015 56.115 56.100 0.000 0.000 1.061 57 R CB 0.195 30.496 30.300 0.001 0.000 1.432 57 R HN 0.044 nan 8.270 nan 0.000 0.547 58 K N 1.300 121.700 120.400 0.001 0.000 2.283 58 K HA 0.064 4.384 4.320 0.000 0.000 0.202 58 K C 1.376 177.976 176.600 0.001 0.000 1.048 58 K CA 1.576 57.864 56.287 0.001 0.000 0.948 58 K CB 0.195 32.695 32.500 0.001 0.000 0.742 58 K HN 0.174 nan 8.250 nan 0.000 0.458 59 A N -0.628 122.192 122.820 0.000 0.000 2.287 59 A HA 0.130 4.450 4.320 0.000 0.000 0.214 59 A C 1.833 179.417 177.584 0.000 0.000 1.228 59 A CA 0.209 52.246 52.037 0.000 0.000 0.939 59 A CB -0.217 18.783 19.000 -0.001 0.000 0.992 59 A HN 0.404 nan 8.150 nan 0.000 0.502 60 E N 0.241 120.441 120.200 -0.000 0.000 2.047 60 E HA -0.159 4.191 4.350 0.000 0.000 0.191 60 E C 1.977 178.579 176.600 0.003 0.000 0.987 60 E CA 1.378 57.778 56.400 -0.000 0.000 0.799 60 E CB -0.171 29.529 29.700 -0.001 0.000 0.752 60 E HN 0.444 nan 8.360 nan 0.000 0.449 61 S N 0.176 115.879 115.700 0.004 0.000 2.440 61 S HA -0.127 4.343 4.470 0.000 0.000 0.238 61 S C 2.010 176.614 174.600 0.008 0.000 1.010 61 S CA 0.796 59.000 58.200 0.006 0.000 0.972 61 S CB -0.391 62.812 63.200 0.005 0.000 0.774 61 S HN 0.338 nan 8.310 nan 0.000 0.501 62 L N 0.250 121.477 121.223 0.007 0.000 2.021 62 L HA -0.079 4.261 4.340 0.000 0.000 0.215 62 L C 0.872 177.749 176.870 0.012 0.000 1.074 62 L CA 1.347 56.192 54.840 0.008 0.000 0.760 62 L CB -0.371 41.691 42.059 0.005 0.000 0.889 62 L HN 0.381 nan 8.230 nan 0.000 0.433 63 I N -1.725 118.853 120.570 0.013 0.000 2.900 63 I HA 0.154 4.324 4.170 0.000 0.000 0.331 63 I C -0.436 175.697 176.117 0.026 0.000 1.427 63 I CA 0.032 61.346 61.300 0.022 0.000 0.836 63 I CB 0.436 38.448 38.000 0.020 0.000 2.115 63 I HN 0.043 nan 8.210 nan 0.000 0.578 64 D N 0.302 120.717 120.400 0.025 0.000 1.979 64 D HA 0.005 4.645 4.640 0.000 0.000 0.399 64 D C 1.532 177.849 176.300 0.028 0.000 1.016 64 D CA 0.103 54.119 54.000 0.027 0.000 0.928 64 D CB 0.948 41.755 40.800 0.012 0.000 1.739 64 D HN 0.177 nan 8.370 nan 0.000 0.537 65 K N 1.491 121.903 120.400 0.021 0.000 1.993 65 K HA 0.138 4.458 4.320 0.000 0.000 0.220 65 K C 0.576 177.188 176.600 0.019 0.000 1.028 65 K CA 0.967 57.264 56.287 0.017 0.000 0.994 65 K CB -0.006 32.501 32.500 0.012 0.000 0.788 65 K HN -0.040 nan 8.250 nan 0.000 0.445 66 A N 0.291 123.120 122.820 0.016 0.000 2.798 66 A HA 0.521 4.841 4.320 0.000 0.000 0.316 66 A C -0.236 177.358 177.584 0.017 0.000 1.506 66 A CA 0.196 52.241 52.037 0.013 0.000 1.162 66 A CB 0.195 19.200 19.000 0.008 0.000 1.138 66 A HN 0.514 nan 8.150 nan 0.000 0.532 67 A N 2.367 125.202 122.820 0.025 0.000 2.524 67 A HA 0.334 4.654 4.320 0.000 0.000 0.267 67 A C 0.758 178.351 177.584 0.015 0.000 0.881 67 A CA -0.136 51.921 52.037 0.034 0.000 1.077 67 A CB -0.069 18.973 19.000 0.070 0.000 1.220 67 A HN 0.568 nan 8.150 nan 0.000 0.488 68 K N 0.118 120.512 120.400 -0.010 0.000 2.469 68 K HA 0.241 4.561 4.320 0.000 0.000 0.201 68 K C 1.318 177.876 176.600 -0.070 0.000 1.028 68 K CA 0.672 56.928 56.287 -0.051 0.000 1.170 68 K CB -0.005 32.479 32.500 -0.026 0.000 0.874 68 K HN 0.483 nan 8.250 nan 0.000 0.507 69 G N -0.311 108.458 108.800 -0.052 0.000 2.543 69 G HA2 0.081 4.041 3.960 0.000 0.000 0.221 69 G HA3 0.081 4.041 3.960 0.000 0.000 0.221 69 G C -0.428 174.435 174.900 -0.062 0.000 1.902 69 G CA 0.120 45.191 45.100 -0.048 0.000 0.838 69 G HN 0.312 nan 8.290 nan 0.000 0.650 70 S N -2.146 113.531 115.700 -0.038 0.000 2.563 70 S HA 0.683 5.153 4.470 0.000 0.000 0.279 70 S C -0.575 174.022 174.600 -0.006 0.000 1.155 70 S CA 0.170 58.350 58.200 -0.033 0.000 0.928 70 S CB 1.955 65.137 63.200 -0.031 0.000 1.107 70 S HN 0.395 nan 8.310 nan 0.000 0.462 71 T N 1.701 116.262 114.554 0.012 0.000 3.579 71 T HA 0.379 4.729 4.350 0.000 0.000 0.182 71 T C 0.514 175.235 174.700 0.034 0.000 0.819 71 T CA 0.115 62.230 62.100 0.024 0.000 0.959 71 T CB -0.347 68.543 68.868 0.036 0.000 1.037 71 T HN 0.522 nan 8.240 nan 0.000 0.303 72 L N -1.297 119.964 121.223 0.065 0.000 2.824 72 L HA 0.382 4.722 4.340 0.000 0.000 0.284 72 L C 0.685 177.632 176.870 0.128 0.000 1.031 72 L CA 0.058 54.937 54.840 0.065 0.000 1.226 72 L CB 0.195 42.277 42.059 0.039 0.000 2.283 72 L HN 0.499 nan 8.230 nan 0.000 0.569 73 H N 1.321 120.389 119.070 -0.004 0.000 1.452 73 H HA -0.341 4.215 4.556 0.000 0.000 0.090 73 H C 1.060 176.386 175.328 -0.003 0.000 2.899 73 H CA 1.548 57.594 56.048 -0.003 0.000 1.901 73 H CB -0.354 29.406 29.762 -0.004 0.000 2.257 73 H HN 0.190 nan 8.280 nan 0.000 0.961 74 K N -3.098 117.187 120.400 -0.192 0.000 10.248 74 K HA -0.301 4.019 4.320 0.000 0.000 0.479 74 K C 0.543 177.037 176.600 -0.177 0.000 0.461 74 K CA 1.865 58.071 56.287 -0.136 0.000 1.712 74 K CB -1.414 31.078 32.500 -0.014 0.000 0.800 74 K HN 0.657 nan 8.250 nan 0.000 1.182 75 N N 0.923 119.563 118.700 -0.100 0.000 2.376 75 N HA 0.264 5.004 4.740 0.000 0.000 0.249 75 N C -0.109 175.355 175.510 -0.077 0.000 1.140 75 N CA 0.726 53.728 53.050 -0.080 0.000 0.870 75 N CB 1.077 39.538 38.487 -0.043 0.000 1.124 75 N HN 0.427 nan 8.380 nan 0.000 0.505 76 A N -0.062 122.690 122.820 -0.114 0.000 2.507 76 A HA 0.566 4.886 4.320 0.000 0.000 0.270 76 A C 0.955 178.488 177.584 -0.086 0.000 1.318 76 A CA -0.107 51.887 52.037 -0.073 0.000 0.924 76 A CB 0.260 19.240 19.000 -0.034 0.000 1.061 76 A HN 0.146 nan 8.150 nan 0.000 0.516 77 A N -1.731 121.023 122.820 -0.109 0.000 3.066 77 A HA 0.657 4.977 4.320 0.000 0.000 0.194 77 A C 0.434 177.976 177.584 -0.071 0.000 0.972 77 A CA 0.806 52.791 52.037 -0.086 0.000 1.183 77 A CB -0.493 18.438 19.000 -0.115 0.000 1.269 77 A HN 1.397 nan 8.150 nan 0.000 0.567 78 A N -0.575 122.211 122.820 -0.056 0.000 1.583 78 A HA 0.223 4.543 4.320 0.000 0.000 0.191 78 A C 1.527 179.092 177.584 -0.032 0.000 2.021 78 A CA 0.849 52.861 52.037 -0.043 0.000 1.623 78 A CB -0.418 18.552 19.000 -0.049 0.000 1.582 78 A HN 0.353 nan 8.150 nan 0.000 0.283 79 R N 0.395 120.875 120.500 -0.033 0.000 2.126 79 R HA -0.121 4.219 4.340 0.000 0.000 0.224 79 R C 2.060 178.349 176.300 -0.018 0.000 1.128 79 R CA 1.884 57.970 56.100 -0.024 0.000 0.895 79 R CB -0.294 29.993 30.300 -0.022 0.000 0.817 79 R HN 0.306 nan 8.270 nan 0.000 0.435 80 R N 1.235 121.725 120.500 -0.017 0.000 2.139 80 R HA -0.131 4.209 4.340 0.000 0.000 0.243 80 R C 2.131 178.424 176.300 -0.012 0.000 1.145 80 R CA 1.399 57.491 56.100 -0.013 0.000 0.976 80 R CB -0.510 29.783 30.300 -0.011 0.000 0.866 80 R HN 0.438 nan 8.270 nan 0.000 0.449 81 K N 0.642 121.033 120.400 -0.016 0.000 1.977 81 K HA -0.139 4.181 4.320 0.000 0.000 0.218 81 K C 2.063 178.656 176.600 -0.011 0.000 1.051 81 K CA 2.222 58.501 56.287 -0.014 0.000 0.953 81 K CB -0.342 32.147 32.500 -0.018 0.000 0.727 81 K HN 0.283 nan 8.250 nan 0.000 0.445 82 S N 0.840 116.533 115.700 -0.012 0.000 2.507 82 S HA -0.051 4.419 4.470 0.000 0.000 0.235 82 S C 1.775 176.370 174.600 -0.008 0.000 0.988 82 S CA 0.549 58.743 58.200 -0.010 0.000 0.944 82 S CB -0.104 63.090 63.200 -0.011 0.000 0.762 82 S HN 0.212 nan 8.310 nan 0.000 0.526 83 R N 0.821 121.316 120.500 -0.009 0.000 2.043 83 R HA 0.301 4.641 4.340 0.000 0.000 0.221 83 R C 2.303 178.600 176.300 -0.006 0.000 1.196 83 R CA 1.122 57.218 56.100 -0.007 0.000 0.949 83 R CB -0.791 29.505 30.300 -0.008 0.000 0.838 83 R HN 0.315 nan 8.270 nan 0.000 0.446 84 L N 0.763 121.982 121.223 -0.006 0.000 2.129 84 L HA -0.212 4.128 4.340 0.000 0.000 0.212 84 L C 2.552 179.420 176.870 -0.004 0.000 1.087 84 L CA 1.335 56.172 54.840 -0.005 0.000 0.757 84 L CB -0.322 41.734 42.059 -0.005 0.000 0.896 84 L HN 0.334 nan 8.230 nan 0.000 0.434 85 M N -1.389 118.208 119.600 -0.005 0.000 2.476 85 M HA -0.143 4.337 4.480 0.000 0.000 0.262 85 M C 2.211 178.508 176.300 -0.004 0.000 1.079 85 M CA 1.278 56.575 55.300 -0.005 0.000 1.104 85 M CB -0.056 32.541 32.600 -0.005 0.000 1.409 85 M HN 0.164 nan 8.290 nan 0.000 0.467 86 R N -0.192 120.305 120.500 -0.004 0.000 2.279 86 R HA 0.068 4.408 4.340 0.000 0.000 0.195 86 R C 1.685 177.983 176.300 -0.003 0.000 0.905 86 R CA 0.179 56.277 56.100 -0.004 0.000 1.044 86 R CB 0.410 30.708 30.300 -0.004 0.000 1.056 86 R HN 0.134 nan 8.270 nan 0.000 0.535 87 K N 0.281 120.679 120.400 -0.004 0.000 2.281 87 K HA -0.074 4.246 4.320 0.000 0.000 0.203 87 K C 1.250 177.848 176.600 -0.003 0.000 1.046 87 K CA 1.524 57.810 56.287 -0.003 0.000 0.938 87 K CB 0.261 32.759 32.500 -0.003 0.000 0.737 87 K HN 0.159 nan 8.250 nan 0.000 0.458 88 V N -2.458 117.455 119.914 -0.003 0.000 3.214 88 V HA 0.270 4.390 4.120 0.000 0.000 0.330 88 V C 1.198 177.291 176.094 -0.002 0.000 1.403 88 V CA -0.304 61.994 62.300 -0.002 0.000 1.143 88 V CB 0.390 32.212 31.823 -0.002 0.000 1.098 88 V HN -0.060 nan 8.190 nan 0.000 0.463 89 R N 1.267 121.766 120.500 -0.002 0.000 2.249 89 R HA 0.018 4.358 4.340 0.000 0.000 0.230 89 R C 1.765 178.064 176.300 -0.002 0.000 1.121 89 R CA 1.720 57.819 56.100 -0.002 0.000 0.997 89 R CB -0.246 30.052 30.300 -0.002 0.000 0.867 89 R HN 0.748 nan 8.270 nan 0.000 0.465 90 Q N -1.487 118.312 119.800 -0.002 0.000 2.064 90 Q HA 0.217 4.557 4.340 0.000 0.000 0.213 90 Q C -0.069 175.931 176.000 -0.001 0.000 0.779 90 Q CA -0.031 55.771 55.803 -0.001 0.000 1.032 90 Q CB 1.065 29.803 28.738 -0.001 0.000 1.203 90 Q HN 0.229 nan 8.270 nan 0.000 0.457 91 L N 0.086 121.309 121.223 -0.001 0.000 3.122 91 L HA 0.358 4.698 4.340 0.000 0.000 0.274 91 L C 0.487 177.356 176.870 -0.001 0.000 1.222 91 L CA 0.314 55.153 54.840 -0.001 0.000 1.028 91 L CB 0.871 42.929 42.059 -0.001 0.000 1.386 91 L HN 0.077 nan 8.230 nan 0.000 0.578 92 L N -0.749 120.473 121.223 -0.001 0.000 3.584 92 L HA 0.203 4.543 4.340 0.000 0.000 0.354 92 L C 0.670 177.539 176.870 -0.001 0.000 1.345 92 L CA 0.122 54.961 54.840 -0.001 0.000 0.970 92 L CB 0.700 42.758 42.059 -0.001 0.000 1.374 92 L HN 0.043 nan 8.230 nan 0.000 0.612 93 E N 0.569 120.769 120.200 -0.001 0.000 2.756 93 E HA 0.315 4.665 4.350 0.000 0.000 0.192 93 E C 0.806 177.406 176.600 -0.001 0.000 1.022 93 E CA 0.315 56.714 56.400 -0.001 0.000 1.224 93 E CB 0.306 30.005 29.700 -0.001 0.000 1.252 93 E HN 0.190 nan 8.360 nan 0.000 0.494 94 A N 1.654 124.474 122.820 -0.001 0.000 2.484 94 A HA 0.434 4.755 4.320 0.000 0.000 0.268 94 A C 0.314 177.898 177.584 -0.001 0.000 1.114 94 A CA 0.644 52.681 52.037 -0.001 0.000 0.780 94 A CB -0.632 18.368 19.000 -0.001 0.000 1.061 94 A HN 0.443 nan 8.150 nan 0.000 0.505 95 A N 2.056 124.876 122.820 -0.001 0.000 1.758 95 A HA 0.278 4.598 4.320 0.000 0.000 0.226 95 A C 1.011 178.594 177.584 -0.001 0.000 1.327 95 A CA 1.286 53.322 52.037 -0.001 0.000 0.681 95 A CB -1.361 17.639 19.000 -0.000 0.000 1.173 95 A HN 2.811 nan 8.150 nan 0.000 0.234 96 G N 0.248 109.048 108.800 -0.001 0.000 2.899 96 G HA2 0.916 4.876 3.960 0.000 0.000 0.137 96 G HA3 0.916 4.876 3.960 0.000 0.000 0.137 96 G C 0.425 175.325 174.900 -0.001 0.000 1.198 96 G CA 1.353 46.453 45.100 -0.001 0.000 1.126 96 G HN 2.891 nan 8.290 nan 0.000 0.589 97 A N 0.518 123.338 122.820 -0.001 0.000 1.745 97 A HA 0.167 4.487 4.320 0.000 0.000 0.374 97 A C -1.135 176.449 177.584 -0.000 0.000 0.861 97 A CA 0.574 52.611 52.037 -0.001 0.000 0.509 97 A CB -1.861 17.139 19.000 -0.000 0.000 2.176 97 A HN 0.956 nan 8.150 nan 0.000 0.304 98 P HA 0.188 nan 4.420 nan 0.000 0.278 98 P C 1.122 178.422 177.300 -0.000 0.000 1.268 98 P CA 0.185 63.285 63.100 -0.000 0.000 0.813 98 P CB 0.621 32.321 31.700 -0.000 0.000 1.180 99 L N -1.604 119.619 121.223 -0.000 0.000 2.526 99 L HA 0.148 4.488 4.340 0.000 0.000 0.210 99 L C 2.350 179.220 176.870 0.000 0.000 1.048 99 L CA 0.333 55.173 54.840 -0.000 0.000 0.852 99 L CB 0.097 42.156 42.059 0.000 0.000 1.128 99 L HN 0.201 nan 8.230 nan 0.000 0.482 100 I N -0.911 119.659 120.570 0.000 0.000 3.313 100 I HA 0.284 4.454 4.170 0.000 0.000 0.233 100 I C 0.939 177.056 176.117 0.000 0.000 1.050 100 I CA 0.591 61.891 61.300 0.000 0.000 1.499 100 I CB 0.032 38.032 38.000 0.000 0.000 1.373 100 I HN 0.212 nan 8.210 nan 0.000 0.458 101 G N -0.807 107.993 108.800 0.000 0.000 2.495 101 G HA2 0.577 4.537 3.960 0.000 0.000 0.294 101 G HA3 0.577 4.537 3.960 0.000 0.000 0.294 101 G C -1.294 173.606 174.900 -0.000 0.000 1.397 101 G CA 0.057 45.157 45.100 0.000 0.000 0.790 101 G HN 0.510 nan 8.290 nan 0.000 0.486 102 G N -2.327 106.473 108.800 -0.000 0.000 2.815 102 G HA2 0.668 4.628 3.960 0.000 0.000 0.305 102 G HA3 0.668 4.628 3.960 0.000 0.000 0.305 102 G C -0.110 174.790 174.900 -0.000 0.000 1.277 102 G CA 0.249 45.349 45.100 -0.000 0.000 0.795 102 G HN 1.815 nan 8.290 nan 0.000 0.528 103 G N -0.653 108.147 108.800 -0.001 0.000 5.253 103 G HA2 0.488 4.448 3.960 0.000 0.000 0.238 103 G HA3 0.488 4.448 3.960 0.000 0.000 0.238 103 G C -0.030 174.870 174.900 -0.001 0.000 0.867 103 G CA -0.061 45.038 45.100 -0.001 0.000 0.717 103 G HN 0.387 nan 8.290 nan 0.000 0.405 104 L N -0.527 120.695 121.223 -0.001 0.000 2.808 104 L HA 0.669 5.009 4.340 0.000 0.000 0.222 104 L C 0.158 177.026 176.870 -0.002 0.000 2.023 104 L CA -0.849 53.990 54.840 -0.002 0.000 2.647 104 L CB 1.312 43.369 42.059 -0.002 0.000 2.689 104 L HN -0.010 nan 8.230 nan 0.000 0.616 105 S N 0.220 115.919 115.700 -0.002 0.000 2.653 105 S HA 0.770 5.240 4.470 0.000 0.000 0.272 105 S C -0.730 173.869 174.600 -0.001 0.000 1.221 105 S CA -0.458 57.740 58.200 -0.002 0.000 1.149 105 S CB 1.337 64.536 63.200 -0.002 0.000 1.029 105 S HN 0.572 nan 8.310 nan 0.000 0.481 106 A N 0.000 122.819 122.820 -0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 106 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486