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 3i20_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 0.000 176.212 176.300 -0.147 0.000 1.140 1 M CA 0.000 55.174 55.300 -0.210 0.000 0.988 1 M CB 0.000 32.418 32.600 -0.303 0.000 1.302 2 F N 4.608 124.545 119.950 -0.022 0.000 2.502 2 F HA 0.427 4.954 4.527 -0.000 0.000 0.361 2 F C 0.974 176.757 175.800 -0.028 0.000 1.157 2 F CA 0.395 58.393 58.000 -0.003 0.000 1.096 2 F CB 0.084 39.077 39.000 -0.011 0.000 1.141 2 F HN 0.269 nan 8.300 nan 0.000 0.579 3 T N 4.111 118.770 114.554 0.175 0.000 2.756 3 T HA 0.675 5.025 4.350 -0.000 0.000 0.290 3 T C -0.367 174.369 174.700 0.059 0.000 0.985 3 T CA -0.626 61.517 62.100 0.070 0.000 0.955 3 T CB 0.150 69.035 68.868 0.028 0.000 0.930 3 T HN 0.346 nan 8.240 nan 0.000 0.451 4 I N 5.851 126.424 120.570 0.004 0.000 2.354 4 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 4 I C 0.472 176.549 176.117 -0.066 0.000 1.007 4 I CA -0.926 60.360 61.300 -0.023 0.000 1.167 4 I CB 0.977 38.948 38.000 -0.048 0.000 1.320 4 I HN 0.750 nan 8.210 nan 0.000 0.458 5 N N 6.229 124.899 118.700 -0.050 0.000 2.498 5 N HA 0.807 5.547 4.740 -0.000 0.000 0.287 5 N C -0.694 174.773 175.510 -0.072 0.000 1.097 5 N CA -0.661 52.354 53.050 -0.058 0.000 0.973 5 N CB 2.359 40.822 38.487 -0.041 0.000 1.153 5 N HN 0.542 nan 8.380 nan 0.000 0.472 6 A N 1.260 124.037 122.820 -0.072 0.000 2.568 6 A HA 0.538 4.858 4.320 -0.000 0.000 0.291 6 A C -1.259 176.295 177.584 -0.050 0.000 1.159 6 A CA -0.798 51.196 52.037 -0.072 0.000 0.679 6 A CB 1.539 20.489 19.000 -0.083 0.000 1.285 6 A HN 0.770 nan 8.150 nan 0.000 0.428 7 E N -0.709 119.467 120.200 -0.040 0.000 2.355 7 E HA 0.588 4.938 4.350 -0.000 0.000 0.261 7 E C -0.845 175.750 176.600 -0.008 0.000 0.943 7 E CA -1.056 55.330 56.400 -0.023 0.000 0.806 7 E CB 2.062 31.751 29.700 -0.019 0.000 1.286 7 E HN 0.625 nan 8.360 nan 0.000 0.424 8 V N -0.286 119.629 119.914 0.002 0.000 2.607 8 V HA 0.400 4.520 4.120 -0.000 0.000 0.289 8 V C 0.242 176.350 176.094 0.023 0.000 1.053 8 V CA -0.839 61.471 62.300 0.017 0.000 0.996 8 V CB 0.675 32.508 31.823 0.017 0.000 0.995 8 V HN 0.539 nan 8.190 nan 0.000 0.476 9 R N 2.193 122.716 120.500 0.039 0.000 2.594 9 R HA 0.280 4.620 4.340 -0.000 0.000 0.272 9 R C 0.389 176.708 176.300 0.033 0.000 1.074 9 R CA -0.404 55.721 56.100 0.041 0.000 1.105 9 R CB 0.626 30.962 30.300 0.061 0.000 1.008 9 R HN 0.835 nan 8.270 nan 0.000 0.472 10 K N 0.398 120.815 120.400 0.028 0.000 2.370 10 K HA 0.203 4.523 4.320 -0.000 0.000 0.194 10 K C 0.074 176.689 176.600 0.024 0.000 1.070 10 K CA 0.535 56.835 56.287 0.023 0.000 0.998 10 K CB 0.603 33.112 32.500 0.016 0.000 0.911 10 K HN 0.433 nan 8.250 nan 0.000 0.533 11 E N 0.434 120.651 120.200 0.029 0.000 2.336 11 E HA 0.335 4.685 4.350 -0.000 0.000 0.267 11 E C -1.208 175.414 176.600 0.036 0.000 0.906 11 E CA -0.942 55.475 56.400 0.028 0.000 0.781 11 E CB 1.897 31.612 29.700 0.025 0.000 1.261 11 E HN 0.099 nan 8.360 nan 0.000 0.436 12 Q N 0.084 119.903 119.800 0.033 0.000 2.416 12 Q HA 0.731 5.071 4.340 -0.000 0.000 0.281 12 Q C -0.632 175.385 176.000 0.029 0.000 1.067 12 Q CA -0.504 55.322 55.803 0.037 0.000 0.809 12 Q CB 2.063 30.823 28.738 0.038 0.000 1.418 12 Q HN 0.667 nan 8.270 nan 0.000 0.411 13 G N 1.347 110.164 108.800 0.028 0.000 2.525 13 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.685 13 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.685 13 G C -0.009 174.902 174.900 0.019 0.000 1.285 13 G CA -0.143 44.967 45.100 0.018 0.000 0.849 13 G HN 1.040 nan 8.290 nan 0.000 0.653 14 K N 0.226 120.633 120.400 0.012 0.000 2.107 14 K HA -0.120 4.200 4.320 -0.000 0.000 0.211 14 K C 2.473 179.083 176.600 0.018 0.000 1.049 14 K CA 3.039 59.334 56.287 0.013 0.000 0.927 14 K CB -0.767 31.736 32.500 0.006 0.000 0.714 14 K HN 1.571 nan 8.250 nan 0.000 0.452 15 G N 0.797 109.607 108.800 0.015 0.000 2.764 15 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.219 15 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.219 15 G C 1.756 176.668 174.900 0.021 0.000 1.259 15 G CA 1.927 47.036 45.100 0.016 0.000 0.793 15 G HN 0.604 nan 8.290 nan 0.000 0.633 16 A N -0.387 122.448 122.820 0.025 0.000 2.067 16 A HA 0.168 4.488 4.320 -0.000 0.000 0.219 16 A C 2.652 180.260 177.584 0.041 0.000 1.158 16 A CA 2.066 54.122 52.037 0.030 0.000 0.661 16 A CB -0.333 18.686 19.000 0.032 0.000 0.801 16 A HN 0.344 nan 8.150 nan 0.000 0.452 17 S N -0.637 115.090 115.700 0.045 0.000 2.406 17 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 17 S C 2.100 176.736 174.600 0.060 0.000 1.020 17 S CA 1.116 59.354 58.200 0.064 0.000 0.965 17 S CB -0.173 63.062 63.200 0.057 0.000 0.798 17 S HN 0.637 nan 8.310 nan 0.000 0.488 18 R N 0.821 121.345 120.500 0.040 0.000 2.055 18 R HA 0.169 4.509 4.340 -0.000 0.000 0.226 18 R C 2.591 178.907 176.300 0.026 0.000 1.135 18 R CA 0.664 56.783 56.100 0.032 0.000 0.959 18 R CB -0.247 30.067 30.300 0.023 0.000 0.854 18 R HN 0.239 nan 8.270 nan 0.000 0.431 19 R N 0.863 121.377 120.500 0.023 0.000 2.134 19 R HA -0.229 4.111 4.340 -0.000 0.000 0.248 19 R C 2.389 178.701 176.300 0.020 0.000 1.143 19 R CA 1.723 57.833 56.100 0.018 0.000 0.957 19 R CB -0.807 29.503 30.300 0.017 0.000 0.867 19 R HN 0.189 nan 8.270 nan 0.000 0.441 20 L N 0.606 121.849 121.223 0.033 0.000 1.963 20 L HA -0.296 4.044 4.340 -0.000 0.000 0.220 20 L C 2.670 179.560 176.870 0.035 0.000 1.076 20 L CA 1.771 56.635 54.840 0.040 0.000 0.772 20 L CB -0.357 41.744 42.059 0.069 0.000 0.892 20 L HN 0.240 nan 8.230 nan 0.000 0.435 21 R N -0.435 120.093 120.500 0.045 0.000 2.200 21 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 21 R C 2.113 178.394 176.300 -0.032 0.000 1.127 21 R CA 1.139 57.248 56.100 0.014 0.000 0.989 21 R CB -0.622 29.686 30.300 0.013 0.000 0.869 21 R HN 0.431 nan 8.270 nan 0.000 0.459 22 A N 1.462 124.274 122.820 -0.014 0.000 2.015 22 A HA 0.061 4.381 4.320 -0.000 0.000 0.219 22 A C 1.880 179.452 177.584 -0.021 0.000 1.163 22 A CA 1.337 53.361 52.037 -0.021 0.000 0.646 22 A CB -0.034 18.961 19.000 -0.008 0.000 0.806 22 A HN 0.326 nan 8.150 nan 0.000 0.448 23 A N -0.926 121.887 122.820 -0.011 0.000 2.708 23 A HA 0.443 4.763 4.320 -0.000 0.000 0.293 23 A C 0.646 178.225 177.584 -0.009 0.000 1.303 23 A CA 0.218 52.250 52.037 -0.009 0.000 0.949 23 A CB -0.783 18.215 19.000 -0.003 0.000 1.121 23 A HN 0.532 nan 8.150 nan 0.000 0.542 24 N N -0.380 118.307 118.700 -0.022 0.000 2.708 24 N HA -0.149 4.591 4.740 -0.000 0.000 0.251 24 N C -0.547 174.983 175.510 0.034 0.000 1.123 24 N CA 1.296 54.340 53.050 -0.009 0.000 0.739 24 N CB -0.766 37.729 38.487 0.014 0.000 1.113 24 N HN 0.492 nan 8.380 nan 0.000 0.561 25 K N 0.176 120.586 120.400 0.017 0.000 2.267 25 K HA 0.562 4.882 4.320 -0.000 0.000 0.246 25 K C -0.214 176.434 176.600 0.079 0.000 0.954 25 K CA -0.576 55.704 56.287 -0.011 0.000 0.824 25 K CB 1.181 33.663 32.500 -0.031 0.000 1.167 25 K HN 0.157 nan 8.250 nan 0.000 0.431 26 F N 0.372 120.374 119.950 0.087 0.000 2.603 26 F HA 0.704 5.231 4.527 -0.000 0.000 0.317 26 F C -2.927 172.936 175.800 0.104 0.000 1.066 26 F CA -2.952 55.104 58.000 0.094 0.000 0.941 26 F CB 1.586 40.665 39.000 0.132 0.000 1.291 26 F HN 0.215 nan 8.300 nan 0.000 0.472 27 P HA 0.674 nan 4.420 nan 0.000 0.290 27 P C -1.527 176.052 177.300 0.465 0.000 1.283 27 P CA -0.221 63.100 63.100 0.370 0.000 0.869 27 P CB 2.271 34.153 31.700 0.305 0.000 1.100 28 A N 2.469 125.471 122.820 0.303 0.000 2.535 28 A HA 0.872 5.192 4.320 -0.000 0.000 0.296 28 A C -1.504 176.200 177.584 0.199 0.000 1.248 28 A CA -0.724 51.360 52.037 0.078 0.000 0.686 28 A CB 1.312 20.489 19.000 0.296 0.000 1.315 28 A HN 0.559 nan 8.150 nan 0.000 0.460 29 I N 0.052 120.730 120.570 0.181 0.000 2.753 29 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 29 I C -1.954 174.315 176.117 0.254 0.000 1.425 29 I CA -0.512 60.955 61.300 0.278 0.000 1.039 29 I CB 1.756 39.992 38.000 0.394 0.000 1.349 29 I HN 0.609 nan 8.210 nan 0.000 0.430 30 I N 7.846 128.536 120.570 0.202 0.000 2.362 30 I HA 0.369 4.539 4.170 -0.000 0.000 0.289 30 I C -1.044 175.147 176.117 0.123 0.000 0.994 30 I CA -0.577 60.783 61.300 0.100 0.000 1.158 30 I CB 1.360 39.397 38.000 0.062 0.000 1.315 30 I HN 0.417 nan 8.210 nan 0.000 0.451 31 Y N 3.928 124.298 120.300 0.116 0.000 2.705 31 Y HA 0.963 5.513 4.550 -0.000 0.000 0.332 31 Y C 0.080 176.020 175.900 0.068 0.000 1.157 31 Y CA -1.500 56.649 58.100 0.081 0.000 1.091 31 Y CB 1.017 39.523 38.460 0.076 0.000 1.301 31 Y HN 0.789 nan 8.280 nan 0.000 0.488 32 G N -0.762 108.239 108.800 0.335 0.000 2.619 32 G HA2 0.496 4.456 3.960 -0.000 0.000 0.686 32 G HA3 0.496 4.456 3.960 -0.000 0.000 0.686 32 G C -0.159 174.808 174.900 0.113 0.000 1.256 32 G CA -0.039 45.190 45.100 0.215 0.000 0.826 32 G HN 2.747 nan 8.290 nan 0.000 0.619 33 G N -0.077 108.774 108.800 0.085 0.000 2.760 33 G HA2 0.218 4.178 3.960 -0.000 0.000 0.246 33 G HA3 0.218 4.178 3.960 -0.000 0.000 0.246 33 G C 0.934 175.869 174.900 0.057 0.000 1.359 33 G CA 0.786 45.920 45.100 0.058 0.000 0.861 33 G HN 2.282 nan 8.290 nan 0.000 0.541 34 K N 0.123 120.548 120.400 0.042 0.000 2.366 34 K HA 0.121 4.441 4.320 -0.000 0.000 0.198 34 K C 0.885 177.508 176.600 0.039 0.000 1.044 34 K CA 1.376 57.685 56.287 0.036 0.000 0.973 34 K CB 0.012 32.528 32.500 0.027 0.000 0.767 34 K HN 0.735 nan 8.250 nan 0.000 0.475 35 E N 1.399 121.625 120.200 0.042 0.000 2.409 35 E HA 0.217 4.567 4.350 -0.000 0.000 0.257 35 E C -0.059 176.573 176.600 0.054 0.000 1.150 35 E CA -0.363 56.062 56.400 0.041 0.000 0.942 35 E CB 0.458 30.180 29.700 0.037 0.000 0.979 35 E HN 0.296 nan 8.360 nan 0.000 0.447 36 A N 1.920 124.769 122.820 0.049 0.000 2.409 36 A HA 0.241 4.561 4.320 -0.000 0.000 0.246 36 A C -2.071 175.563 177.584 0.084 0.000 1.099 36 A CA -0.831 51.241 52.037 0.057 0.000 0.789 36 A CB -0.569 18.458 19.000 0.046 0.000 1.053 36 A HN 0.369 nan 8.150 nan 0.000 0.503 37 P HA 0.510 nan 4.420 nan 0.000 0.286 37 P C -1.248 176.121 177.300 0.114 0.000 1.261 37 P CA -0.377 62.808 63.100 0.142 0.000 0.821 37 P CB 0.873 32.657 31.700 0.141 0.000 1.013 38 L N 2.228 123.527 121.223 0.127 0.000 2.343 38 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 38 L C -0.569 176.371 176.870 0.117 0.000 0.996 38 L CA -0.984 53.913 54.840 0.096 0.000 0.831 38 L CB 0.972 43.073 42.059 0.069 0.000 1.232 38 L HN 0.424 nan 8.230 nan 0.000 0.413 39 A N 6.501 129.384 122.820 0.105 0.000 2.376 39 A HA 0.585 4.905 4.320 -0.000 0.000 0.298 39 A C -0.133 177.514 177.584 0.104 0.000 1.271 39 A CA -0.314 51.796 52.037 0.123 0.000 0.926 39 A CB -0.554 18.509 19.000 0.105 0.000 1.141 39 A HN 0.566 nan 8.150 nan 0.000 0.539 40 I N 1.384 122.029 120.570 0.126 0.000 3.062 40 I HA 0.588 4.758 4.170 -0.000 0.000 0.316 40 I C 0.135 176.304 176.117 0.087 0.000 1.041 40 I CA -0.791 60.561 61.300 0.087 0.000 1.069 40 I CB 1.667 39.714 38.000 0.078 0.000 1.300 40 I HN 0.865 nan 8.210 nan 0.000 0.518 41 E N 2.477 122.691 120.200 0.023 0.000 2.349 41 E HA 0.585 4.935 4.350 -0.000 0.000 0.290 41 E C -1.879 174.633 176.600 -0.146 0.000 0.901 41 E CA -0.637 55.746 56.400 -0.028 0.000 0.800 41 E CB 0.796 30.495 29.700 -0.003 0.000 1.303 41 E HN 0.407 nan 8.360 nan 0.000 0.397 42 L N 1.130 122.137 121.223 -0.360 0.000 2.322 42 L HA 0.615 4.955 4.340 -0.000 0.000 0.269 42 L C 0.026 176.608 176.870 -0.479 0.000 1.012 42 L CA -1.531 53.051 54.840 -0.431 0.000 0.815 42 L CB 1.181 42.928 42.059 -0.522 0.000 1.295 42 L HN 0.623 nan 8.230 nan 0.000 0.438 43 D N 0.022 120.260 120.400 -0.271 0.000 2.425 43 D HA -0.051 4.589 4.640 -0.000 0.000 0.247 43 D C 0.712 176.917 176.300 -0.158 0.000 1.147 43 D CA 0.349 54.252 54.000 -0.162 0.000 0.879 43 D CB 1.017 41.767 40.800 -0.084 0.000 1.179 43 D HN 0.627 nan 8.370 nan 0.000 0.456 44 H N 3.828 122.821 119.070 -0.130 0.000 2.269 44 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 44 H C 0.906 176.273 175.328 0.065 0.000 1.058 44 H CA 2.348 58.428 56.048 0.053 0.000 1.246 44 H CB 0.070 29.913 29.762 0.136 0.000 1.376 44 H HN 0.461 nan 8.280 nan 0.000 0.503 45 D N 0.346 120.759 120.400 0.021 0.000 2.160 45 D HA -0.189 4.451 4.640 -0.000 0.000 0.189 45 D C 2.145 178.386 176.300 -0.098 0.000 1.003 45 D CA 1.516 55.479 54.000 -0.061 0.000 0.846 45 D CB -0.324 40.483 40.800 0.012 0.000 0.949 45 D HN 0.182 nan 8.370 nan 0.000 0.446 46 K N 0.378 120.740 120.400 -0.063 0.000 2.015 46 K HA -0.150 4.170 4.320 -0.000 0.000 0.220 46 K C 2.240 178.788 176.600 -0.087 0.000 1.055 46 K CA 0.716 56.967 56.287 -0.061 0.000 0.951 46 K CB -1.054 31.416 32.500 -0.049 0.000 0.725 46 K HN 0.071 nan 8.250 nan 0.000 0.449 47 V N 0.630 120.490 119.914 -0.089 0.000 2.295 47 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 47 V C 2.285 178.249 176.094 -0.217 0.000 1.049 47 V CA 2.013 64.257 62.300 -0.093 0.000 1.024 47 V CB -0.468 31.425 31.823 0.116 0.000 0.648 47 V HN 0.357 nan 8.190 nan 0.000 0.447 48 M N 0.874 120.341 119.600 -0.221 0.000 2.108 48 M HA -0.211 4.269 4.480 -0.000 0.000 0.257 48 M C 1.823 177.975 176.300 -0.246 0.000 1.071 48 M CA 1.837 56.962 55.300 -0.292 0.000 1.093 48 M CB -1.144 31.203 32.600 -0.422 0.000 1.345 48 M HN 0.346 nan 8.290 nan 0.000 0.403 49 N N -0.076 118.507 118.700 -0.195 0.000 2.039 49 N HA -0.113 4.627 4.740 -0.000 0.000 0.193 49 N C 1.701 177.096 175.510 -0.192 0.000 1.044 49 N CA 2.195 55.158 53.050 -0.144 0.000 0.847 49 N CB -0.472 37.967 38.487 -0.080 0.000 1.030 49 N HN 0.536 nan 8.380 nan 0.000 0.422 50 M N 0.701 120.146 119.600 -0.257 0.000 2.080 50 M HA -0.213 4.267 4.480 -0.000 0.000 0.260 50 M C 1.848 177.750 176.300 -0.663 0.000 1.068 50 M CA 1.588 56.676 55.300 -0.353 0.000 1.109 50 M CB -0.723 31.632 32.600 -0.408 0.000 1.342 50 M HN 0.084 nan 8.290 nan 0.000 0.405 51 Q N 1.201 120.390 119.800 -1.018 0.000 2.515 51 Q HA 0.106 4.446 4.340 -0.000 0.000 0.212 51 Q C 1.541 177.270 176.000 -0.452 0.000 0.970 51 Q CA 1.416 56.480 55.803 -1.232 0.000 0.941 51 Q CB -0.802 27.256 28.738 -1.134 0.000 0.998 51 Q HN 0.495 nan 8.270 nan 0.000 0.518 52 A N 0.469 123.125 122.820 -0.274 0.000 2.169 52 A HA 0.067 4.387 4.320 -0.000 0.000 0.212 52 A C 0.413 177.979 177.584 -0.031 0.000 1.153 52 A CA 0.004 51.986 52.037 -0.093 0.000 0.756 52 A CB 0.031 18.988 19.000 -0.072 0.000 0.813 52 A HN 0.222 nan 8.150 nan 0.000 0.471 53 K N 0.254 120.626 120.400 -0.047 0.000 2.248 53 K HA 0.471 4.791 4.320 -0.000 0.000 0.281 53 K C 0.760 177.412 176.600 0.088 0.000 1.054 53 K CA 0.182 56.510 56.287 0.068 0.000 0.903 53 K CB 1.380 33.994 32.500 0.190 0.000 1.077 53 K HN 0.155 nan 8.250 nan 0.000 0.474 54 A N 3.764 126.663 122.820 0.132 0.000 2.216 54 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 54 A C 1.355 179.057 177.584 0.197 0.000 1.160 54 A CA 1.054 53.203 52.037 0.187 0.000 0.725 54 A CB -0.370 18.727 19.000 0.162 0.000 0.784 54 A HN 0.856 nan 8.150 nan 0.000 0.472 55 E N -1.340 118.989 120.200 0.215 0.000 2.347 55 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 55 E C 1.470 178.248 176.600 0.297 0.000 1.008 55 E CA 0.764 57.317 56.400 0.256 0.000 0.852 55 E CB -0.291 29.587 29.700 0.297 0.000 0.783 55 E HN 0.742 nan 8.360 nan 0.000 0.505 56 F N 0.425 120.349 119.950 -0.043 0.000 2.186 56 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 56 F C 1.419 177.020 175.800 -0.332 0.000 1.090 56 F CA 1.287 59.027 58.000 -0.434 0.000 1.307 56 F CB 0.062 38.496 39.000 -0.944 0.000 1.019 56 F HN -0.060 nan 8.300 nan 0.000 0.489 57 Y N -1.094 119.309 120.300 0.171 0.000 2.523 57 Y HA -0.027 4.523 4.550 -0.000 0.000 0.279 57 Y C 2.562 178.480 175.900 0.031 0.000 1.139 57 Y CA 0.467 58.620 58.100 0.089 0.000 1.296 57 Y CB -0.113 38.417 38.460 0.116 0.000 1.045 57 Y HN 0.167 nan 8.280 nan 0.000 0.538 58 S N -0.869 114.922 115.700 0.151 0.000 2.460 58 S HA 0.059 4.529 4.470 -0.000 0.000 0.226 58 S C 0.582 175.215 174.600 0.055 0.000 1.057 58 S CA -0.232 58.028 58.200 0.101 0.000 0.948 58 S CB -0.110 63.151 63.200 0.101 0.000 0.822 58 S HN 0.262 nan 8.310 nan 0.000 0.512 59 E N 0.844 121.075 120.200 0.052 0.000 2.376 59 E HA 0.403 4.753 4.350 -0.000 0.000 0.254 59 E C -0.914 175.683 176.600 -0.005 0.000 1.213 59 E CA -0.502 55.920 56.400 0.037 0.000 0.945 59 E CB 0.893 30.642 29.700 0.081 0.000 1.057 59 E HN 0.108 nan 8.360 nan 0.000 0.479 60 V N 2.029 121.939 119.914 -0.006 0.000 2.607 60 V HA 0.229 4.349 4.120 -0.000 0.000 0.289 60 V C -0.039 176.039 176.094 -0.026 0.000 1.053 60 V CA -0.194 62.091 62.300 -0.026 0.000 0.996 60 V CB 0.489 32.299 31.823 -0.022 0.000 0.995 60 V HN 0.357 nan 8.190 nan 0.000 0.476 61 L N 2.835 124.016 121.223 -0.069 0.000 2.323 61 L HA 0.906 5.246 4.340 -0.000 0.000 0.265 61 L C -0.023 176.794 176.870 -0.090 0.000 1.012 61 L CA -0.673 54.127 54.840 -0.067 0.000 0.820 61 L CB 2.040 43.989 42.059 -0.184 0.000 1.334 61 L HN 0.630 nan 8.230 nan 0.000 0.427 62 T N -1.034 113.480 114.554 -0.067 0.000 2.779 62 T HA 0.739 5.089 4.350 -0.000 0.000 0.280 62 T C -0.515 174.118 174.700 -0.112 0.000 0.987 62 T CA -0.362 61.688 62.100 -0.082 0.000 0.966 62 T CB 0.967 69.806 68.868 -0.048 0.000 0.933 62 T HN 0.492 nan 8.240 nan 0.000 0.442 63 I N 3.532 124.008 120.570 -0.155 0.000 2.362 63 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 63 I C -0.408 175.640 176.117 -0.115 0.000 0.994 63 I CA -1.299 59.894 61.300 -0.178 0.000 1.158 63 I CB 2.122 39.940 38.000 -0.303 0.000 1.315 63 I HN 0.486 nan 8.210 nan 0.000 0.451 64 V N 7.473 127.336 119.914 -0.086 0.000 2.284 64 V HA 0.124 4.244 4.120 -0.000 0.000 0.260 64 V C 0.222 176.283 176.094 -0.055 0.000 1.084 64 V CA -0.658 61.606 62.300 -0.060 0.000 0.894 64 V CB 0.714 32.511 31.823 -0.045 0.000 1.119 64 V HN 0.530 nan 8.190 nan 0.000 0.484 65 V N 3.463 123.346 119.914 -0.051 0.000 2.364 65 V HA 0.433 4.553 4.120 -0.000 0.000 0.272 65 V C 1.038 177.115 176.094 -0.027 0.000 1.036 65 V CA 0.040 62.316 62.300 -0.040 0.000 0.880 65 V CB 0.872 32.673 31.823 -0.037 0.000 0.991 65 V HN 1.025 nan 8.190 nan 0.000 0.460 66 D N 3.859 124.244 120.400 -0.024 0.000 3.018 66 D HA -0.207 4.433 4.640 -0.000 0.000 0.224 66 D C 0.773 177.062 176.300 -0.018 0.000 1.185 66 D CA 1.832 55.821 54.000 -0.018 0.000 0.858 66 D CB -1.458 39.334 40.800 -0.013 0.000 1.112 66 D HN 2.565 nan 8.370 nan 0.000 0.415 67 G N -0.041 108.746 108.800 -0.022 0.000 2.742 67 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.257 67 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.257 67 G C 0.232 175.120 174.900 -0.020 0.000 1.143 67 G CA 0.304 45.392 45.100 -0.021 0.000 1.064 67 G HN 0.594 nan 8.290 nan 0.000 0.529 68 K N -0.189 120.196 120.400 -0.025 0.000 2.586 68 K HA 0.112 4.432 4.320 -0.000 0.000 0.198 68 K C 0.478 177.060 176.600 -0.030 0.000 1.170 68 K CA -0.408 55.865 56.287 -0.024 0.000 1.069 68 K CB 0.611 33.099 32.500 -0.020 0.000 0.944 68 K HN 0.569 nan 8.250 nan 0.000 0.572 69 E N 1.603 121.781 120.200 -0.036 0.000 1.121 69 E HA -0.233 4.117 4.350 -0.000 0.000 0.340 69 E C 0.540 177.113 176.600 -0.046 0.000 1.411 69 E CA 0.351 56.725 56.400 -0.043 0.000 1.268 69 E CB -0.053 29.627 29.700 -0.034 0.000 0.516 69 E HN 0.231 nan 8.360 nan 0.000 0.350 70 I N 1.613 122.145 120.570 -0.063 0.000 2.729 70 I HA -0.005 4.165 4.170 -0.000 0.000 0.256 70 I C 0.805 176.884 176.117 -0.063 0.000 1.115 70 I CA 0.589 61.852 61.300 -0.061 0.000 1.446 70 I CB -0.356 37.600 38.000 -0.072 0.000 1.176 70 I HN 0.594 nan 8.210 nan 0.000 0.446 71 K N 1.297 121.647 120.400 -0.084 0.000 6.399 71 K HA -0.083 4.237 4.320 -0.000 0.000 0.786 71 K C -0.794 175.765 176.600 -0.069 0.000 1.948 71 K CA 0.316 56.560 56.287 -0.073 0.000 1.668 71 K CB -0.466 32.006 32.500 -0.047 0.000 2.091 71 K HN 0.210 nan 8.250 nan 0.000 0.304 72 V N -0.484 119.379 119.914 -0.085 0.000 3.181 72 V HA 0.736 4.856 4.120 -0.000 0.000 0.307 72 V C -0.805 175.280 176.094 -0.015 0.000 1.310 72 V CA -1.060 61.214 62.300 -0.043 0.000 1.067 72 V CB 2.190 33.993 31.823 -0.034 0.000 1.081 72 V HN 0.478 nan 8.190 nan 0.000 0.453 73 K N 0.936 121.355 120.400 0.032 0.000 2.259 73 K HA 0.827 5.147 4.320 -0.000 0.000 0.249 73 K C -0.243 176.418 176.600 0.102 0.000 0.942 73 K CA -0.294 56.013 56.287 0.032 0.000 0.816 73 K CB 2.042 34.547 32.500 0.008 0.000 1.155 73 K HN 1.202 nan 8.250 nan 0.000 0.428 74 A N 2.072 124.928 122.820 0.060 0.000 2.522 74 A HA -0.039 4.281 4.320 -0.000 0.000 0.256 74 A C 0.787 178.356 177.584 -0.026 0.000 1.086 74 A CA 0.216 52.257 52.037 0.007 0.000 0.763 74 A CB 0.485 19.575 19.000 0.149 0.000 1.024 74 A HN 0.799 nan 8.150 nan 0.000 0.502 75 Q N 1.472 121.187 119.800 -0.141 0.000 2.200 75 Q HA 0.154 4.494 4.340 -0.000 0.000 0.197 75 Q C -0.189 175.780 176.000 -0.051 0.000 0.953 75 Q CA 1.744 57.501 55.803 -0.077 0.000 0.851 75 Q CB 0.465 29.139 28.738 -0.106 0.000 0.938 75 Q HN 0.831 nan 8.270 nan 0.000 0.488 76 D N -1.553 118.790 120.400 -0.094 0.000 2.685 76 D HA 0.340 4.980 4.640 -0.000 0.000 0.236 76 D C -2.071 174.175 176.300 -0.090 0.000 1.233 76 D CA -0.371 53.591 54.000 -0.063 0.000 0.760 76 D CB 1.688 42.490 40.800 0.003 0.000 1.410 76 D HN 0.004 nan 8.370 nan 0.000 0.439 77 V N 2.335 122.199 119.914 -0.083 0.000 2.789 77 V HA 0.531 4.651 4.120 -0.000 0.000 0.311 77 V C -1.222 174.841 176.094 -0.052 0.000 1.073 77 V CA -0.412 61.833 62.300 -0.092 0.000 0.921 77 V CB 1.956 33.724 31.823 -0.092 0.000 1.009 77 V HN 0.544 nan 8.190 nan 0.000 0.426 78 Q N 5.869 125.650 119.800 -0.031 0.000 2.398 78 Q HA 0.474 4.814 4.340 -0.000 0.000 0.251 78 Q C -0.542 175.427 176.000 -0.052 0.000 0.999 78 Q CA -0.428 55.367 55.803 -0.014 0.000 0.874 78 Q CB 1.436 30.202 28.738 0.046 0.000 1.215 78 Q HN 0.611 nan 8.270 nan 0.000 0.470 79 R N 0.967 121.441 120.500 -0.043 0.000 2.528 79 R HA 0.207 4.547 4.340 -0.000 0.000 0.271 79 R C -0.041 176.263 176.300 0.007 0.000 1.056 79 R CA -0.750 55.336 56.100 -0.024 0.000 1.117 79 R CB 0.627 30.915 30.300 -0.020 0.000 1.085 79 R HN 0.541 nan 8.270 nan 0.000 0.530 80 H N 1.943 120.972 119.070 -0.067 0.000 2.790 80 H HA 0.040 4.596 4.556 -0.000 0.000 0.358 80 H C -1.508 173.794 175.328 -0.044 0.000 1.103 80 H CA -0.872 55.126 56.048 -0.084 0.000 1.426 80 H CB 0.911 30.589 29.762 -0.139 0.000 1.424 80 H HN 0.301 nan 8.280 nan 0.000 0.599 81 P HA -0.173 nan 4.420 nan 0.000 0.216 81 P C -0.231 177.128 177.300 0.098 0.000 1.153 81 P CA 2.173 65.158 63.100 -0.192 0.000 0.858 81 P CB 0.036 31.626 31.700 -0.183 0.000 0.789 82 Y N -5.583 114.711 120.300 -0.009 0.000 2.710 82 Y HA 0.446 4.996 4.550 -0.000 0.000 0.278 82 Y C 0.130 176.170 175.900 0.233 0.000 1.014 82 Y CA -0.759 57.419 58.100 0.131 0.000 1.227 82 Y CB 0.150 38.652 38.460 0.070 0.000 1.408 82 Y HN -0.341 nan 8.280 nan 0.000 0.580 83 K N 3.839 124.421 120.400 0.303 0.000 2.164 83 K HA 0.343 4.663 4.320 -0.000 0.000 0.258 83 K C -2.658 173.944 176.600 0.003 0.000 0.951 83 K CA -2.203 54.071 56.287 -0.023 0.000 0.844 83 K CB 1.326 33.507 32.500 -0.533 0.000 1.099 83 K HN -0.151 nan 8.250 nan 0.000 0.435 84 P HA -0.057 nan 4.420 nan 0.000 0.238 84 P C -1.387 175.932 177.300 0.032 0.000 1.729 84 P CA 0.372 63.482 63.100 0.017 0.000 1.055 84 P CB -0.424 31.284 31.700 0.014 0.000 1.980 85 K N 0.819 121.244 120.400 0.040 0.000 2.555 85 K HA 0.569 4.889 4.320 -0.000 0.000 0.279 85 K C -0.959 175.701 176.600 0.099 0.000 0.986 85 K CA -1.198 55.173 56.287 0.140 0.000 0.880 85 K CB 1.251 33.811 32.500 0.101 0.000 1.474 85 K HN -0.054 nan 8.250 nan 0.000 0.433 86 L N 1.199 122.519 121.223 0.161 0.000 2.375 86 L HA 0.305 4.645 4.340 -0.000 0.000 0.268 86 L C 0.775 177.533 176.870 -0.187 0.000 1.058 86 L CA -0.754 53.996 54.840 -0.149 0.000 0.803 86 L CB 1.337 43.074 42.059 -0.536 0.000 1.212 86 L HN 0.720 nan 8.230 nan 0.000 0.451 87 Q N -0.164 119.505 119.800 -0.218 0.000 2.477 87 Q HA 0.177 4.517 4.340 -0.000 0.000 0.252 87 Q C -0.267 175.696 176.000 -0.062 0.000 0.869 87 Q CA 0.416 56.165 55.803 -0.090 0.000 0.969 87 Q CB 1.365 30.104 28.738 0.003 0.000 1.144 87 Q HN 0.704 nan 8.270 nan 0.000 0.577 88 H N -1.284 117.636 119.070 -0.250 0.000 3.037 88 H HA 0.601 5.157 4.556 -0.000 0.000 0.336 88 H C -1.716 173.527 175.328 -0.142 0.000 1.323 88 H CA -0.487 55.489 56.048 -0.120 0.000 1.159 88 H CB 1.150 30.909 29.762 -0.006 0.000 1.882 88 H HN -0.054 nan 8.280 nan 0.000 0.535 89 I N 2.474 122.542 120.570 -0.836 0.000 2.619 89 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 89 I C -1.110 174.594 176.117 -0.688 0.000 1.100 89 I CA -0.865 60.077 61.300 -0.597 0.000 1.043 89 I CB 2.140 39.850 38.000 -0.483 0.000 1.239 89 I HN 0.595 nan 8.210 nan 0.000 0.420 90 D N 5.444 125.623 120.400 -0.369 0.000 2.232 90 D HA 0.451 5.091 4.640 -0.000 0.000 0.242 90 D C -1.031 174.970 176.300 -0.498 0.000 1.093 90 D CA 0.257 54.146 54.000 -0.186 0.000 0.845 90 D CB 1.028 41.910 40.800 0.137 0.000 1.124 90 D HN 0.097 nan 8.370 nan 0.000 0.467 91 F N 1.182 121.000 119.950 -0.220 0.000 2.436 91 F HA 0.383 4.910 4.527 -0.000 0.000 0.340 91 F C 0.238 175.765 175.800 -0.455 0.000 1.113 91 F CA -1.028 56.826 58.000 -0.243 0.000 1.022 91 F CB 1.476 40.391 39.000 -0.141 0.000 1.128 91 F HN -0.029 nan 8.300 nan 0.000 0.466 92 V N 4.717 124.538 119.914 -0.156 0.000 2.350 92 V HA 0.305 4.425 4.120 -0.000 0.000 0.276 92 V C 0.246 176.301 176.094 -0.066 0.000 1.028 92 V CA -0.833 61.339 62.300 -0.214 0.000 0.860 92 V CB 1.210 32.956 31.823 -0.127 0.000 0.990 92 V HN 0.604 nan 8.190 nan 0.000 0.453 93 R N 3.607 124.073 120.500 -0.057 0.000 2.480 93 R HA 0.424 4.764 4.340 -0.000 0.000 0.303 93 R C 0.081 176.379 176.300 -0.003 0.000 0.985 93 R CA 0.950 57.041 56.100 -0.015 0.000 1.051 93 R CB 0.132 30.437 30.300 0.009 0.000 0.935 93 R HN 0.948 nan 8.270 nan 0.000 0.410 94 A N 0.000 122.816 122.820 -0.006 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.037 52.037 0.000 0.000 0.836 94 A CB 0.000 19.003 19.000 0.005 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486