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 1naq_1_C DATA FIRST_RESID 8 DATA SEQUENCE NTASVVVLCT APDEATAQDL AAKVLAEKLA ACATLIPGAT SLYYWEGKLE DATA SEQUENCE QEYEVQMILK TTVSHQQALL ECLKSHHPYQ TPELLVLPVT HGDTDYLSWL DATA SEQUENCE NASLR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.502 175.510 -0.013 0.000 1.280 8 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 8 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 9 T N 0.337 114.883 114.554 -0.013 0.000 1.884 9 T HA -0.123 4.228 4.350 0.001 0.000 0.603 9 T C -0.106 174.590 174.700 -0.007 0.000 0.914 9 T CA 0.489 62.582 62.100 -0.012 0.000 3.205 9 T CB -1.043 67.812 68.868 -0.021 0.000 1.886 9 T HN 0.665 nan 8.240 nan 0.000 0.439 10 A N 4.962 127.782 122.820 0.000 0.000 2.477 10 A HA 0.607 4.928 4.320 0.001 0.000 0.246 10 A C 1.033 178.627 177.584 0.017 0.000 1.078 10 A CA 0.402 52.444 52.037 0.008 0.000 0.770 10 A CB 0.331 19.338 19.000 0.012 0.000 1.011 10 A HN 1.917 nan 8.150 nan 0.000 0.494 11 S N 1.233 116.949 115.700 0.027 0.000 2.693 11 S HA 0.729 5.200 4.470 0.001 0.000 0.276 11 S C -0.206 174.423 174.600 0.049 0.000 1.192 11 S CA -0.391 57.836 58.200 0.045 0.000 0.994 11 S CB 1.433 64.678 63.200 0.076 0.000 1.012 11 S HN 1.571 nan 8.310 nan 0.000 0.550 12 V N 0.419 120.365 119.914 0.054 0.000 3.147 12 V HA 0.631 4.751 4.120 0.001 0.000 0.306 12 V C -1.473 174.652 176.094 0.053 0.000 1.209 12 V CA -0.690 61.639 62.300 0.048 0.000 1.023 12 V CB 2.391 34.237 31.823 0.038 0.000 1.059 12 V HN 0.928 nan 8.190 nan 0.000 0.435 13 V N 4.557 124.498 119.914 0.045 0.000 2.448 13 V HA 0.570 4.690 4.120 0.001 0.000 0.295 13 V C -0.537 175.576 176.094 0.032 0.000 1.025 13 V CA -0.468 61.858 62.300 0.043 0.000 0.859 13 V CB 1.928 33.775 31.823 0.039 0.000 0.988 13 V HN 0.606 nan 8.190 nan 0.000 0.431 14 V N 6.744 126.677 119.914 0.031 0.000 2.384 14 V HA 0.481 4.601 4.120 0.001 0.000 0.287 14 V C -0.195 175.910 176.094 0.019 0.000 1.020 14 V CA -0.522 61.792 62.300 0.023 0.000 0.850 14 V CB 1.688 33.526 31.823 0.024 0.000 0.987 14 V HN 0.613 nan 8.190 nan 0.000 0.436 15 L N 4.606 125.836 121.223 0.012 0.000 2.295 15 L HA 0.632 4.973 4.340 0.001 0.000 0.285 15 L C -0.322 176.550 176.870 0.003 0.000 1.035 15 L CA -0.116 54.729 54.840 0.007 0.000 0.806 15 L CB 1.501 43.562 42.059 0.003 0.000 1.214 15 L HN 0.690 nan 8.230 nan 0.000 0.426 16 C N 1.731 121.033 119.300 0.004 0.000 2.888 16 C HA 0.691 5.152 4.460 0.001 0.000 0.308 16 C C 0.075 175.068 174.990 0.006 0.000 1.213 16 C CA -0.152 58.869 59.018 0.004 0.000 1.461 16 C CB 2.278 30.026 27.740 0.014 0.000 1.934 16 C HN 0.844 nan 8.230 nan 0.000 0.474 17 T N 3.269 117.827 114.554 0.008 0.000 2.824 17 T HA 0.751 5.102 4.350 0.001 0.000 0.280 17 T C -0.200 174.522 174.700 0.037 0.000 0.995 17 T CA -0.191 61.915 62.100 0.011 0.000 1.009 17 T CB 1.481 70.347 68.868 -0.003 0.000 0.955 17 T HN 1.050 nan 8.240 nan 0.000 0.452 18 A N 3.687 126.527 122.820 0.033 0.000 2.384 18 A HA 0.801 5.121 4.320 0.001 0.000 0.312 18 A C -2.015 175.605 177.584 0.061 0.000 1.113 18 A CA -1.833 50.231 52.037 0.045 0.000 0.779 18 A CB 1.242 20.262 19.000 0.033 0.000 1.307 18 A HN 0.524 nan 8.150 nan 0.000 0.436 19 P HA 0.073 nan 4.420 nan 0.000 0.227 19 P C -0.357 177.048 177.300 0.173 0.000 1.161 19 P CA 1.370 64.533 63.100 0.104 0.000 0.788 19 P CB -0.043 31.693 31.700 0.060 0.000 0.822 20 D N -3.067 117.412 120.400 0.132 0.000 2.692 20 D HA 0.131 4.772 4.640 0.001 0.000 0.303 20 D C 0.450 176.812 176.300 0.103 0.000 1.278 20 D CA -0.653 53.438 54.000 0.151 0.000 0.852 20 D CB 0.138 40.973 40.800 0.057 0.000 1.375 20 D HN -0.395 nan 8.370 nan 0.000 0.453 21 E N -0.198 120.059 120.200 0.095 0.000 2.072 21 E HA 0.049 4.399 4.350 0.001 0.000 0.191 21 E C 1.971 178.588 176.600 0.028 0.000 0.985 21 E CA 1.872 58.311 56.400 0.065 0.000 0.801 21 E CB -0.358 29.378 29.700 0.060 0.000 0.750 21 E HN 0.501 nan 8.360 nan 0.000 0.452 22 A N 0.141 122.969 122.820 0.014 0.000 1.898 22 A HA -0.174 4.147 4.320 0.001 0.000 0.216 22 A C 2.353 179.933 177.584 -0.007 0.000 1.181 22 A CA 1.957 53.993 52.037 -0.001 0.000 0.620 22 A CB -0.947 18.048 19.000 -0.009 0.000 0.819 22 A HN 0.243 nan 8.150 nan 0.000 0.442 23 T N 0.210 114.762 114.554 -0.004 0.000 2.746 23 T HA -0.001 4.350 4.350 0.001 0.000 0.267 23 T C 2.217 176.907 174.700 -0.016 0.000 1.039 23 T CA 1.545 63.636 62.100 -0.015 0.000 1.142 23 T CB -0.402 68.459 68.868 -0.012 0.000 0.866 23 T HN 0.583 nan 8.240 nan 0.000 0.444 24 A N 1.167 123.988 122.820 0.003 0.000 1.873 24 A HA -0.148 4.172 4.320 0.001 0.000 0.215 24 A C 2.279 179.858 177.584 -0.009 0.000 1.186 24 A CA 1.597 53.636 52.037 0.003 0.000 0.616 24 A CB -0.697 18.316 19.000 0.022 0.000 0.823 24 A HN 0.499 nan 8.150 nan 0.000 0.442 25 Q N -0.762 119.035 119.800 -0.004 0.000 2.030 25 Q HA -0.238 4.103 4.340 0.001 0.000 0.204 25 Q C 1.915 177.899 176.000 -0.027 0.000 0.986 25 Q CA 1.942 57.739 55.803 -0.009 0.000 0.843 25 Q CB -0.248 28.488 28.738 -0.003 0.000 0.904 25 Q HN 0.769 nan 8.270 nan 0.000 0.420 26 D N -0.259 120.119 120.400 -0.036 0.000 2.097 26 D HA -0.176 4.464 4.640 0.001 0.000 0.195 26 D C 1.686 177.926 176.300 -0.098 0.000 0.989 26 D CA 0.634 54.600 54.000 -0.057 0.000 0.827 26 D CB -0.064 40.704 40.800 -0.054 0.000 0.966 26 D HN 0.065 nan 8.370 nan 0.000 0.456 27 L N 0.665 121.821 121.223 -0.111 0.000 1.997 27 L HA -0.193 4.147 4.340 0.001 0.000 0.216 27 L C 2.294 179.097 176.870 -0.112 0.000 1.074 27 L CA 2.336 57.085 54.840 -0.152 0.000 0.763 27 L CB -1.162 40.839 42.059 -0.096 0.000 0.890 27 L HN 0.147 nan 8.230 nan 0.000 0.434 28 A N -0.942 121.842 122.820 -0.060 0.000 1.865 28 A HA -0.216 4.104 4.320 0.001 0.000 0.217 28 A C 2.458 180.019 177.584 -0.038 0.000 1.191 28 A CA 2.404 54.420 52.037 -0.034 0.000 0.623 28 A CB -1.353 17.640 19.000 -0.011 0.000 0.826 28 A HN 0.580 nan 8.150 nan 0.000 0.444 29 A N -0.355 122.441 122.820 -0.040 0.000 1.927 29 A HA -0.258 4.063 4.320 0.001 0.000 0.220 29 A C 2.147 179.703 177.584 -0.046 0.000 1.185 29 A CA 2.125 54.142 52.037 -0.034 0.000 0.639 29 A CB -0.510 18.471 19.000 -0.032 0.000 0.820 29 A HN 0.586 nan 8.150 nan 0.000 0.451 30 K N -0.568 119.784 120.400 -0.080 0.000 2.025 30 K HA -0.084 4.237 4.320 0.001 0.000 0.207 30 K C 1.999 178.566 176.600 -0.054 0.000 1.049 30 K CA 1.615 57.851 56.287 -0.085 0.000 0.933 30 K CB -0.529 31.854 32.500 -0.195 0.000 0.714 30 K HN 0.564 nan 8.250 nan 0.000 0.438 31 V N -0.614 119.263 119.914 -0.061 0.000 2.809 31 V HA -0.118 4.003 4.120 0.001 0.000 0.256 31 V C 1.914 177.985 176.094 -0.038 0.000 1.080 31 V CA 1.068 63.349 62.300 -0.032 0.000 1.102 31 V CB -0.433 31.376 31.823 -0.023 0.000 0.705 31 V HN 0.058 nan 8.190 nan 0.000 0.475 32 L N 1.316 122.517 121.223 -0.038 0.000 2.027 32 L HA 0.114 4.454 4.340 0.001 0.000 0.206 32 L C 2.923 179.766 176.870 -0.045 0.000 1.074 32 L CA 2.280 57.095 54.840 -0.041 0.000 0.745 32 L CB -1.782 40.266 42.059 -0.018 0.000 0.898 32 L HN 0.435 nan 8.230 nan 0.000 0.433 33 A N -0.925 121.876 122.820 -0.032 0.000 1.972 33 A HA -0.152 4.169 4.320 0.001 0.000 0.219 33 A C 1.933 179.501 177.584 -0.028 0.000 1.169 33 A CA 1.229 53.251 52.037 -0.026 0.000 0.635 33 A CB -0.304 18.686 19.000 -0.016 0.000 0.810 33 A HN 0.447 nan 8.150 nan 0.000 0.446 34 E N -0.227 119.958 120.200 -0.026 0.000 2.502 34 E HA 0.005 4.356 4.350 0.001 0.000 0.194 34 E C -0.346 176.225 176.600 -0.048 0.000 1.062 34 E CA 0.265 56.653 56.400 -0.020 0.000 0.867 34 E CB -0.116 29.587 29.700 0.004 0.000 0.888 34 E HN 0.632 nan 8.360 nan 0.000 0.510 35 K N 0.265 120.613 120.400 -0.086 0.000 3.071 35 K HA -0.185 4.136 4.320 0.001 0.000 0.265 35 K C 0.754 177.219 176.600 -0.225 0.000 1.060 35 K CA 0.258 56.447 56.287 -0.163 0.000 0.767 35 K CB -1.901 30.501 32.500 -0.163 0.000 1.241 35 K HN 0.183 nan 8.250 nan 0.000 0.486 36 L N -0.932 120.209 121.223 -0.137 0.000 2.513 36 L HA 0.233 4.573 4.340 0.001 0.000 0.222 36 L C 0.886 177.689 176.870 -0.111 0.000 1.096 36 L CA 0.362 55.142 54.840 -0.099 0.000 0.857 36 L CB 0.394 42.451 42.059 -0.004 0.000 1.026 36 L HN 0.363 nan 8.230 nan 0.000 0.469 37 A N -1.011 121.735 122.820 -0.123 0.000 2.539 37 A HA 0.758 5.079 4.320 0.001 0.000 0.296 37 A C 0.250 177.751 177.584 -0.139 0.000 1.073 37 A CA 0.118 52.096 52.037 -0.098 0.000 0.700 37 A CB 1.427 20.409 19.000 -0.030 0.000 1.296 37 A HN -0.013 nan 8.150 nan 0.000 0.405 38 A N -0.362 122.371 122.820 -0.144 0.000 1.997 38 A HA 0.444 4.765 4.320 0.001 0.000 0.212 38 A C 0.843 178.429 177.584 0.004 0.000 1.178 38 A CA 1.200 53.097 52.037 -0.234 0.000 0.698 38 A CB -0.463 18.265 19.000 -0.453 0.000 0.842 38 A HN 1.694 nan 8.150 nan 0.000 0.458 39 C N -0.957 118.414 119.300 0.119 0.000 2.880 39 C HA 0.741 5.201 4.460 0.001 0.000 0.320 39 C C -0.579 174.481 174.990 0.118 0.000 1.176 39 C CA -0.173 58.967 59.018 0.203 0.000 1.390 39 C CB 0.863 28.815 27.740 0.353 0.000 1.846 39 C HN 0.768 nan 8.230 nan 0.000 0.478 40 A N 3.807 126.681 122.820 0.090 0.000 2.331 40 A HA 0.816 5.137 4.320 0.001 0.000 0.320 40 A C -0.240 177.376 177.584 0.053 0.000 1.138 40 A CA -0.183 51.889 52.037 0.058 0.000 0.790 40 A CB 1.119 20.140 19.000 0.034 0.000 1.206 40 A HN 0.866 nan 8.150 nan 0.000 0.470 41 T N 3.181 117.759 114.554 0.041 0.000 2.779 41 T HA 0.567 4.917 4.350 0.001 0.000 0.280 41 T C -0.563 174.147 174.700 0.018 0.000 0.987 41 T CA -0.124 61.992 62.100 0.027 0.000 0.966 41 T CB 0.414 69.294 68.868 0.021 0.000 0.933 41 T HN 0.455 nan 8.240 nan 0.000 0.442 42 L N 4.615 125.847 121.223 0.015 0.000 2.325 42 L HA 0.594 4.934 4.340 0.001 0.000 0.281 42 L C -0.560 176.315 176.870 0.008 0.000 1.004 42 L CA -0.832 54.015 54.840 0.012 0.000 0.823 42 L CB 1.528 43.597 42.059 0.016 0.000 1.236 42 L HN 0.534 nan 8.230 nan 0.000 0.415 43 I N 5.579 126.148 120.570 -0.002 0.000 2.328 43 I HA 0.346 4.517 4.170 0.001 0.000 0.287 43 I C -2.056 174.046 176.117 -0.024 0.000 1.012 43 I CA -1.680 59.614 61.300 -0.011 0.000 1.195 43 I CB 1.613 39.602 38.000 -0.018 0.000 1.350 43 I HN 0.349 nan 8.210 nan 0.000 0.464 44 P HA 0.319 nan 4.420 nan 0.000 0.281 44 P C 0.609 177.872 177.300 -0.062 0.000 1.281 44 P CA -0.107 62.996 63.100 0.004 0.000 0.811 44 P CB 1.444 33.195 31.700 0.086 0.000 1.154 45 G N -1.458 107.254 108.800 -0.147 0.000 2.176 45 G HA2 -0.119 3.842 3.960 0.001 0.000 0.253 45 G HA3 -0.119 3.842 3.960 0.001 0.000 0.253 45 G C 0.393 175.097 174.900 -0.327 0.000 0.979 45 G CA 0.169 45.180 45.100 -0.148 0.000 0.641 45 G HN 0.851 nan 8.290 nan 0.000 0.530 46 A N -0.381 122.167 122.820 -0.452 0.000 2.313 46 A HA 0.787 5.107 4.320 0.001 0.000 0.261 46 A C 0.484 177.879 177.584 -0.315 0.000 1.090 46 A CA 1.039 52.902 52.037 -0.289 0.000 0.807 46 A CB 0.694 19.569 19.000 -0.209 0.000 1.055 46 A HN 0.802 nan 8.150 nan 0.000 0.492 47 T N 1.187 115.657 114.554 -0.140 0.000 2.861 47 T HA 0.537 4.888 4.350 0.001 0.000 0.287 47 T C -0.313 174.380 174.700 -0.012 0.000 1.003 47 T CA -0.263 61.799 62.100 -0.064 0.000 0.977 47 T CB 1.401 70.256 68.868 -0.022 0.000 0.996 47 T HN 0.540 nan 8.240 nan 0.000 0.448 48 S N 2.285 118.011 115.700 0.043 0.000 2.509 48 S HA 0.739 5.209 4.470 0.001 0.000 0.297 48 S C -0.841 173.838 174.600 0.131 0.000 1.118 48 S CA -0.692 57.581 58.200 0.123 0.000 1.074 48 S CB 0.558 63.882 63.200 0.207 0.000 1.038 48 S HN 0.409 nan 8.310 nan 0.000 0.498 49 L N 3.731 125.040 121.223 0.142 0.000 2.386 49 L HA 0.734 5.075 4.340 0.001 0.000 0.271 49 L C -1.061 175.911 176.870 0.170 0.000 0.993 49 L CA -0.596 54.260 54.840 0.027 0.000 0.819 49 L CB 1.318 43.367 42.059 -0.018 0.000 1.294 49 L HN 0.807 nan 8.230 nan 0.000 0.414 50 Y N 0.297 120.587 120.300 -0.017 0.000 2.638 50 Y HA 0.546 5.098 4.550 0.002 0.000 0.334 50 Y C -1.808 174.109 175.900 0.029 0.000 1.182 50 Y CA -1.603 56.534 58.100 0.062 0.000 1.102 50 Y CB 0.456 38.973 38.460 0.096 0.000 1.343 50 Y HN 0.345 nan 8.280 nan 0.000 0.463 51 Y N 2.468 122.908 120.300 0.233 0.000 2.304 51 Y HA 0.317 4.867 4.550 0.000 0.000 0.328 51 Y C -0.269 175.868 175.900 0.394 0.000 1.123 51 Y CA -0.206 58.000 58.100 0.176 0.000 1.218 51 Y CB 1.183 39.709 38.460 0.110 0.000 1.207 51 Y HN 0.746 nan 8.280 nan 0.000 0.495 52 W N 4.825 126.239 121.300 0.191 0.000 2.957 52 W HA 0.236 4.896 4.660 0.001 0.000 0.336 52 W C -0.690 175.902 176.519 0.122 0.000 1.087 52 W CA -0.852 56.606 57.345 0.189 0.000 1.235 52 W CB 1.609 31.203 29.460 0.224 0.000 1.399 52 W HN 0.645 nan 8.180 nan 0.000 0.480 53 E N 3.069 122.933 120.200 -0.560 0.000 2.294 53 E HA -0.235 4.116 4.350 0.001 0.000 0.228 53 E C 0.954 177.497 176.600 -0.094 0.000 1.253 53 E CA 1.898 58.059 56.400 -0.399 0.000 0.716 53 E CB -1.367 28.096 29.700 -0.395 0.000 1.184 53 E HN 1.042 nan 8.360 nan 0.000 0.374 54 G N -0.082 108.726 108.800 0.012 0.000 2.176 54 G HA2 -0.367 3.594 3.960 0.001 0.000 0.253 54 G HA3 -0.367 3.594 3.960 0.001 0.000 0.253 54 G C 0.230 175.268 174.900 0.230 0.000 0.979 54 G CA 0.787 45.945 45.100 0.097 0.000 0.641 54 G HN 0.433 nan 8.290 nan 0.000 0.530 55 K N 0.119 120.634 120.400 0.193 0.000 2.207 55 K HA 0.732 5.053 4.320 0.001 0.000 0.255 55 K C -0.228 176.284 176.600 -0.146 0.000 0.941 55 K CA -1.206 55.128 56.287 0.078 0.000 0.825 55 K CB 1.311 33.835 32.500 0.040 0.000 1.119 55 K HN 0.252 nan 8.250 nan 0.000 0.430 56 L N 4.172 125.148 121.223 -0.411 0.000 2.315 56 L HA 0.234 4.575 4.340 0.001 0.000 0.283 56 L C -0.702 175.911 176.870 -0.429 0.000 1.089 56 L CA 0.496 54.897 54.840 -0.733 0.000 0.833 56 L CB 0.435 42.084 42.059 -0.684 0.000 1.170 56 L HN 0.643 nan 8.230 nan 0.000 0.442 57 E N 4.657 124.542 120.200 -0.526 0.000 2.242 57 E HA 0.290 4.641 4.350 0.001 0.000 0.275 57 E C -0.986 175.342 176.600 -0.453 0.000 1.002 57 E CA -0.353 55.743 56.400 -0.507 0.000 0.841 57 E CB 1.654 30.860 29.700 -0.822 0.000 1.109 57 E HN 0.618 nan 8.360 nan 0.000 0.394 58 Q N 2.084 121.733 119.800 -0.252 0.000 2.295 58 Q HA 0.225 4.566 4.340 0.001 0.000 0.259 58 Q C -1.271 174.703 176.000 -0.043 0.000 0.966 58 Q CA -0.433 55.290 55.803 -0.134 0.000 0.763 58 Q CB 1.173 29.855 28.738 -0.092 0.000 1.283 58 Q HN 0.283 nan 8.270 nan 0.000 0.445 59 E N 2.876 123.089 120.200 0.022 0.000 2.293 59 E HA 0.148 4.499 4.350 0.001 0.000 0.270 59 E C -1.412 175.261 176.600 0.121 0.000 0.879 59 E CA -0.727 55.727 56.400 0.091 0.000 0.756 59 E CB 1.647 31.431 29.700 0.139 0.000 1.208 59 E HN 0.616 nan 8.360 nan 0.000 0.428 60 Y N 2.162 122.479 120.300 0.027 0.000 2.702 60 Y HA -0.020 4.531 4.550 0.001 0.000 0.336 60 Y C 0.194 176.115 175.900 0.035 0.000 1.235 60 Y CA 1.045 59.160 58.100 0.025 0.000 1.492 60 Y CB 0.555 39.024 38.460 0.015 0.000 1.308 60 Y HN 0.310 nan 8.280 nan 0.000 0.589 61 E N 3.353 123.332 120.200 -0.369 0.000 2.433 61 E HA 0.417 4.767 4.350 0.001 0.000 0.278 61 E C -1.601 174.827 176.600 -0.288 0.000 0.976 61 E CA -0.914 55.390 56.400 -0.161 0.000 0.793 61 E CB 2.054 31.704 29.700 -0.083 0.000 1.311 61 E HN 0.361 nan 8.360 nan 0.000 0.460 62 V N 1.548 121.420 119.914 -0.070 0.000 2.417 62 V HA 0.212 4.332 4.120 0.001 0.000 0.291 62 V C -0.132 175.940 176.094 -0.036 0.000 1.024 62 V CA -0.796 61.473 62.300 -0.051 0.000 0.861 62 V CB 1.511 33.353 31.823 0.032 0.000 0.985 62 V HN 0.513 nan 8.190 nan 0.000 0.436 63 Q N 4.909 124.682 119.800 -0.045 0.000 2.314 63 Q HA 0.505 4.846 4.340 0.001 0.000 0.257 63 Q C -0.663 175.332 176.000 -0.010 0.000 0.975 63 Q CA 0.261 56.048 55.803 -0.026 0.000 0.933 63 Q CB 1.019 29.738 28.738 -0.031 0.000 1.195 63 Q HN 0.708 nan 8.270 nan 0.000 0.426 64 M N 4.457 124.057 119.600 -0.001 0.000 2.318 64 M HA 0.462 4.943 4.480 0.001 0.000 0.347 64 M C -0.544 175.762 176.300 0.009 0.000 1.175 64 M CA -0.416 54.888 55.300 0.007 0.000 1.075 64 M CB 1.284 33.890 32.600 0.010 0.000 1.614 64 M HN 0.516 nan 8.290 nan 0.000 0.456 65 I N 4.395 124.974 120.570 0.015 0.000 2.448 65 I HA 0.361 4.531 4.170 0.001 0.000 0.281 65 I C -1.178 174.959 176.117 0.033 0.000 1.027 65 I CA -0.369 60.944 61.300 0.021 0.000 1.111 65 I CB 1.111 39.121 38.000 0.017 0.000 1.236 65 I HN 0.558 nan 8.210 nan 0.000 0.452 66 L N 6.464 127.707 121.223 0.034 0.000 2.282 66 L HA 0.499 4.840 4.340 0.001 0.000 0.288 66 L C -0.236 176.666 176.870 0.053 0.000 1.033 66 L CA -0.657 54.207 54.840 0.040 0.000 0.807 66 L CB 1.224 43.300 42.059 0.027 0.000 1.209 66 L HN 0.443 nan 8.230 nan 0.000 0.423 67 K N 1.958 122.404 120.400 0.076 0.000 2.235 67 K HA 0.672 4.992 4.320 0.001 0.000 0.266 67 K C -0.387 176.248 176.600 0.057 0.000 0.980 67 K CA -0.272 56.076 56.287 0.101 0.000 0.849 67 K CB 2.068 34.687 32.500 0.197 0.000 1.098 67 K HN 0.530 nan 8.250 nan 0.000 0.445 68 T N 0.204 114.784 114.554 0.044 0.000 2.671 68 T HA 0.403 4.754 4.350 0.001 0.000 0.300 68 T C -1.183 173.537 174.700 0.033 0.000 1.238 68 T CA -0.644 61.460 62.100 0.007 0.000 1.020 68 T CB 1.227 70.100 68.868 0.009 0.000 1.503 68 T HN 0.657 nan 8.240 nan 0.000 0.497 69 T N -0.422 114.168 114.554 0.060 0.000 2.944 69 T HA 0.494 4.845 4.350 0.001 0.000 0.284 69 T C 1.814 176.559 174.700 0.074 0.000 1.010 69 T CA -0.021 62.123 62.100 0.074 0.000 1.025 69 T CB 0.965 69.896 68.868 0.105 0.000 1.079 69 T HN 0.869 nan 8.240 nan 0.000 0.516 70 V N -0.291 119.644 119.914 0.036 0.000 2.490 70 V HA -0.106 4.015 4.120 0.001 0.000 0.250 70 V C 2.373 178.456 176.094 -0.018 0.000 1.061 70 V CA 1.871 64.178 62.300 0.013 0.000 1.064 70 V CB -1.689 30.137 31.823 0.004 0.000 0.670 70 V HN 0.869 nan 8.190 nan 0.000 0.461 71 S N -0.095 115.572 115.700 -0.054 0.000 2.399 71 S HA -0.148 4.323 4.470 0.001 0.000 0.231 71 S C 1.718 176.137 174.600 -0.303 0.000 1.022 71 S CA 1.694 59.779 58.200 -0.191 0.000 0.983 71 S CB -0.583 62.448 63.200 -0.281 0.000 0.803 71 S HN 0.841 nan 8.310 nan 0.000 0.480 72 H N 0.315 119.370 119.070 -0.025 0.000 2.586 72 H HA 0.200 4.756 4.556 0.001 0.000 0.273 72 H C 2.047 177.367 175.328 -0.014 0.000 0.997 72 H CA 0.166 56.200 56.048 -0.023 0.000 1.177 72 H CB 0.029 29.771 29.762 -0.033 0.000 1.471 72 H HN 0.524 nan 8.280 nan 0.000 0.538 73 Q N 1.350 121.193 119.800 0.072 0.000 2.124 73 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 73 Q C 2.022 178.042 176.000 0.033 0.000 0.977 73 Q CA 1.592 57.424 55.803 0.048 0.000 0.850 73 Q CB 0.310 29.065 28.738 0.029 0.000 0.901 73 Q HN 0.198 nan 8.270 nan 0.000 0.429 74 Q N 0.125 119.936 119.800 0.018 0.000 2.083 74 Q HA -0.000 4.340 4.340 0.001 0.000 0.198 74 Q C 1.890 177.902 176.000 0.021 0.000 0.969 74 Q CA 1.863 57.673 55.803 0.012 0.000 0.838 74 Q CB -0.478 28.259 28.738 -0.002 0.000 0.900 74 Q HN 0.480 nan 8.270 nan 0.000 0.436 75 A N 0.273 123.110 122.820 0.028 0.000 1.902 75 A HA -0.148 4.173 4.320 0.001 0.000 0.217 75 A C 2.004 179.618 177.584 0.049 0.000 1.181 75 A CA 1.510 53.571 52.037 0.040 0.000 0.623 75 A CB -0.887 18.146 19.000 0.056 0.000 0.818 75 A HN 0.471 nan 8.150 nan 0.000 0.443 76 L N -0.803 120.454 121.223 0.057 0.000 2.012 76 L HA -0.136 4.204 4.340 0.001 0.000 0.210 76 L C 2.164 179.060 176.870 0.044 0.000 1.073 76 L CA 1.779 56.649 54.840 0.050 0.000 0.748 76 L CB -0.624 41.462 42.059 0.045 0.000 0.891 76 L HN 0.252 nan 8.230 nan 0.000 0.431 77 L N -0.048 121.196 121.223 0.035 0.000 2.012 77 L HA -0.223 4.117 4.340 0.001 0.000 0.210 77 L C 2.586 179.473 176.870 0.029 0.000 1.073 77 L CA 1.791 56.648 54.840 0.027 0.000 0.748 77 L CB -1.068 41.002 42.059 0.018 0.000 0.891 77 L HN 0.408 nan 8.230 nan 0.000 0.431 78 E N -1.740 118.477 120.200 0.028 0.000 2.085 78 E HA -0.298 4.053 4.350 0.001 0.000 0.194 78 E C 2.383 179.004 176.600 0.036 0.000 0.994 78 E CA 1.608 58.022 56.400 0.024 0.000 0.801 78 E CB -0.402 29.308 29.700 0.017 0.000 0.743 78 E HN 0.581 nan 8.360 nan 0.000 0.453 79 C N 0.626 119.961 119.300 0.058 0.000 2.432 79 C HA -0.120 4.340 4.460 0.001 0.000 0.277 79 C C 2.616 177.715 174.990 0.181 0.000 1.249 79 C CA 0.670 59.753 59.018 0.108 0.000 1.725 79 C CB -0.983 26.828 27.740 0.118 0.000 2.028 79 C HN 0.355 nan 8.230 nan 0.000 0.477 80 L N 0.886 122.186 121.223 0.128 0.000 2.083 80 L HA -0.145 4.196 4.340 0.001 0.000 0.209 80 L C 2.739 179.686 176.870 0.128 0.000 1.083 80 L CA 2.062 56.980 54.840 0.131 0.000 0.752 80 L CB -0.713 41.388 42.059 0.071 0.000 0.899 80 L HN 0.432 nan 8.230 nan 0.000 0.433 81 K N -0.391 120.053 120.400 0.074 0.000 2.057 81 K HA -0.143 4.178 4.320 0.001 0.000 0.206 81 K C 2.269 178.904 176.600 0.058 0.000 1.050 81 K CA 1.443 57.760 56.287 0.051 0.000 0.935 81 K CB -0.008 32.500 32.500 0.014 0.000 0.715 81 K HN 0.064 nan 8.250 nan 0.000 0.439 82 S N 0.176 115.886 115.700 0.017 0.000 2.387 82 S HA -0.157 4.314 4.470 0.001 0.000 0.230 82 S C 1.424 175.945 174.600 -0.131 0.000 1.035 82 S CA 1.457 59.613 58.200 -0.073 0.000 1.014 82 S CB -0.307 62.797 63.200 -0.161 0.000 0.836 82 S HN 0.498 nan 8.310 nan 0.000 0.466 83 H N -1.384 117.700 119.070 0.024 0.000 2.535 83 H HA 0.164 4.721 4.556 0.001 0.000 0.273 83 H C 0.770 176.091 175.328 -0.012 0.000 0.983 83 H CA 0.445 56.493 56.048 0.000 0.000 1.238 83 H CB 0.037 29.797 29.762 -0.002 0.000 1.412 83 H HN 0.408 nan 8.280 nan 0.000 0.562 84 H N 0.767 119.854 119.070 0.028 0.000 2.732 84 H HA 0.036 4.593 4.556 0.001 0.000 0.351 84 H C -1.590 173.666 175.328 -0.121 0.000 1.090 84 H CA -1.851 54.179 56.048 -0.030 0.000 1.431 84 H CB 1.199 30.955 29.762 -0.010 0.000 1.447 84 H HN -0.028 nan 8.280 nan 0.000 0.582 85 P HA -0.132 nan 4.420 nan 0.000 0.222 85 P C -0.416 176.507 177.300 -0.629 0.000 1.147 85 P CA 1.382 64.063 63.100 -0.698 0.000 0.790 85 P CB 0.222 31.250 31.700 -1.120 0.000 0.780 86 Y N -2.566 117.827 120.300 0.155 0.000 2.682 86 Y HA 0.317 4.868 4.550 0.001 0.000 0.251 86 Y C 0.518 176.536 175.900 0.198 0.000 1.172 86 Y CA -0.782 57.428 58.100 0.183 0.000 1.186 86 Y CB -0.722 37.826 38.460 0.146 0.000 1.216 86 Y HN -0.244 nan 8.280 nan 0.000 0.540 87 Q N 0.849 120.831 119.800 0.302 0.000 2.435 87 Q HA -0.195 4.145 4.340 0.001 0.000 0.286 87 Q C -0.257 175.757 176.000 0.023 0.000 1.229 87 Q CA 1.457 57.345 55.803 0.143 0.000 0.884 87 Q CB -1.928 26.858 28.738 0.081 0.000 1.245 87 Q HN 0.520 nan 8.270 nan 0.000 0.488 88 T N -2.842 111.605 114.554 -0.178 0.000 3.296 88 T HA 0.527 4.878 4.350 0.001 0.000 0.333 88 T C -2.595 171.633 174.700 -0.787 0.000 1.280 88 T CA -1.381 60.524 62.100 -0.325 0.000 1.558 88 T CB 1.608 70.393 68.868 -0.138 0.000 0.929 88 T HN -0.060 nan 8.240 nan 0.000 0.596 89 P HA 0.309 nan 4.420 nan 0.000 0.277 89 P C -0.309 176.852 177.300 -0.232 0.000 1.240 89 P CA -0.346 62.476 63.100 -0.465 0.000 0.798 89 P CB 1.037 32.643 31.700 -0.155 0.000 0.979 90 E N 1.462 121.572 120.200 -0.150 0.000 1.944 90 E HA 0.235 4.586 4.350 0.001 0.000 0.272 90 E C -1.207 175.356 176.600 -0.062 0.000 1.195 90 E CA -0.413 55.925 56.400 -0.104 0.000 0.926 90 E CB -0.314 29.330 29.700 -0.094 0.000 1.051 90 E HN 0.175 nan 8.360 nan 0.000 0.404 91 L N 6.374 127.564 121.223 -0.055 0.000 2.404 91 L HA 0.474 4.815 4.340 0.001 0.000 0.272 91 L C -1.803 175.055 176.870 -0.020 0.000 0.980 91 L CA -0.541 54.281 54.840 -0.030 0.000 0.836 91 L CB 1.366 43.407 42.059 -0.030 0.000 1.238 91 L HN 0.484 nan 8.230 nan 0.000 0.408 92 L N 5.156 126.373 121.223 -0.010 0.000 2.388 92 L HA 0.742 5.082 4.340 0.001 0.000 0.264 92 L C -1.007 175.866 176.870 0.004 0.000 0.998 92 L CA -1.082 53.756 54.840 -0.003 0.000 0.817 92 L CB 2.461 44.518 42.059 -0.003 0.000 1.338 92 L HN 0.193 nan 8.230 nan 0.000 0.414 93 V N 3.454 123.373 119.914 0.007 0.000 2.448 93 V HA 0.463 4.584 4.120 0.001 0.000 0.295 93 V C -0.151 175.951 176.094 0.014 0.000 1.025 93 V CA -0.441 61.867 62.300 0.013 0.000 0.859 93 V CB 1.805 33.636 31.823 0.014 0.000 0.988 93 V HN 0.469 nan 8.190 nan 0.000 0.431 94 L N 7.302 128.536 121.223 0.018 0.000 2.307 94 L HA 0.560 4.901 4.340 0.001 0.000 0.284 94 L C -2.268 174.617 176.870 0.025 0.000 1.023 94 L CA -1.757 53.094 54.840 0.020 0.000 0.810 94 L CB 2.259 44.330 42.059 0.020 0.000 1.231 94 L HN 0.409 nan 8.230 nan 0.000 0.423 95 P HA 0.172 nan 4.420 nan 0.000 0.279 95 P C -0.807 176.514 177.300 0.035 0.000 1.239 95 P CA -0.306 62.811 63.100 0.028 0.000 0.789 95 P CB 1.816 33.531 31.700 0.025 0.000 0.933 96 V N 3.266 123.205 119.914 0.042 0.000 2.398 96 V HA 0.230 4.351 4.120 0.001 0.000 0.286 96 V C 1.541 177.671 176.094 0.060 0.000 1.026 96 V CA -0.005 62.327 62.300 0.053 0.000 0.868 96 V CB 1.110 32.967 31.823 0.058 0.000 0.982 96 V HN 0.737 nan 8.190 nan 0.000 0.443 97 T N -0.372 114.230 114.554 0.079 0.000 3.054 97 T HA 0.244 4.595 4.350 0.001 0.000 0.255 97 T C 0.291 175.096 174.700 0.174 0.000 1.035 97 T CA 0.129 62.286 62.100 0.095 0.000 0.941 97 T CB -0.153 68.758 68.868 0.072 0.000 1.026 97 T HN 0.716 nan 8.240 nan 0.000 0.533 98 H N -0.979 118.112 119.070 0.035 0.000 3.139 98 H HA 0.455 5.012 4.556 0.001 0.000 0.325 98 H C -1.238 174.123 175.328 0.056 0.000 1.146 98 H CA -0.409 55.663 56.048 0.041 0.000 1.351 98 H CB 1.660 31.440 29.762 0.031 0.000 2.005 98 H HN 0.339 nan 8.280 nan 0.000 0.517 99 G N 1.654 110.207 108.800 -0.411 0.000 2.568 99 G HA2 0.287 4.247 3.960 0.001 0.000 0.313 99 G HA3 0.287 4.247 3.960 0.001 0.000 0.313 99 G C -0.935 173.801 174.900 -0.273 0.000 1.227 99 G CA -0.744 44.246 45.100 -0.184 0.000 0.979 99 G HN 0.602 nan 8.290 nan 0.000 0.486 100 D N -0.907 119.498 120.400 0.008 0.000 2.450 100 D HA 0.174 4.814 4.640 0.001 0.000 0.247 100 D C 1.728 178.059 176.300 0.052 0.000 1.162 100 D CA 0.691 54.729 54.000 0.064 0.000 0.879 100 D CB 1.194 42.063 40.800 0.114 0.000 1.163 100 D HN 0.282 nan 8.370 nan 0.000 0.472 101 T N 1.652 116.217 114.554 0.018 0.000 2.995 101 T HA -0.123 4.228 4.350 0.001 0.000 0.269 101 T C 1.105 175.836 174.700 0.051 0.000 1.091 101 T CA 1.113 63.221 62.100 0.012 0.000 1.128 101 T CB -0.058 68.811 68.868 0.002 0.000 0.891 101 T HN 0.375 nan 8.240 nan 0.000 0.492 102 D N -0.110 120.338 120.400 0.080 0.000 2.103 102 D HA -0.045 4.596 4.640 0.001 0.000 0.199 102 D C 1.615 178.001 176.300 0.144 0.000 0.978 102 D CA 1.097 55.153 54.000 0.094 0.000 0.829 102 D CB -0.570 40.278 40.800 0.080 0.000 0.981 102 D HN 0.499 nan 8.370 nan 0.000 0.464 103 Y N 1.646 121.987 120.300 0.068 0.000 2.151 103 Y HA -0.230 4.321 4.550 0.001 0.000 0.284 103 Y C 2.263 178.275 175.900 0.187 0.000 1.166 103 Y CA 1.173 59.347 58.100 0.125 0.000 1.163 103 Y CB -0.468 38.035 38.460 0.071 0.000 0.974 103 Y HN -0.079 nan 8.280 nan 0.000 0.511 104 L N -0.714 120.544 121.223 0.058 0.000 2.083 104 L HA -0.203 4.138 4.340 0.001 0.000 0.209 104 L C 2.475 179.300 176.870 -0.075 0.000 1.083 104 L CA 2.105 56.916 54.840 -0.048 0.000 0.752 104 L CB -0.753 41.306 42.059 -0.000 0.000 0.899 104 L HN 0.153 nan 8.230 nan 0.000 0.433 105 S N -1.201 114.493 115.700 -0.010 0.000 2.368 105 S HA -0.260 4.211 4.470 0.001 0.000 0.225 105 S C 1.470 176.060 174.600 -0.017 0.000 1.030 105 S CA 1.601 59.797 58.200 -0.006 0.000 0.999 105 S CB -0.668 62.551 63.200 0.032 0.000 0.844 105 S HN 0.740 nan 8.310 nan 0.000 0.459 106 W N 2.324 123.516 121.300 -0.180 0.000 2.363 106 W HA -0.063 4.598 4.660 0.001 0.000 0.296 106 W C 1.886 178.251 176.519 -0.257 0.000 1.212 106 W CA 1.094 58.321 57.345 -0.197 0.000 1.260 106 W CB -0.448 28.895 29.460 -0.195 0.000 1.131 106 W HN 0.304 nan 8.180 nan 0.000 0.530 107 L N 1.290 122.246 121.223 -0.445 0.000 2.056 107 L HA -0.183 4.158 4.340 0.001 0.000 0.207 107 L C 2.279 178.868 176.870 -0.468 0.000 1.078 107 L CA 2.606 57.071 54.840 -0.624 0.000 0.749 107 L CB -1.028 40.766 42.059 -0.441 0.000 0.901 107 L HN 0.175 nan 8.230 nan 0.000 0.433 108 N N 0.193 118.720 118.700 -0.289 0.000 2.142 108 N HA -0.170 4.571 4.740 0.001 0.000 0.186 108 N C 1.822 177.199 175.510 -0.222 0.000 1.023 108 N CA 1.616 54.550 53.050 -0.193 0.000 0.852 108 N CB -0.233 38.194 38.487 -0.101 0.000 0.998 108 N HN 0.442 nan 8.380 nan 0.000 0.424 109 A N -0.236 122.431 122.820 -0.256 0.000 1.933 109 A HA -0.063 4.258 4.320 0.001 0.000 0.218 109 A C 2.328 179.725 177.584 -0.311 0.000 1.175 109 A CA 1.745 53.646 52.037 -0.227 0.000 0.628 109 A CB -0.914 17.984 19.000 -0.170 0.000 0.814 109 A HN 0.394 nan 8.150 nan 0.000 0.444 110 S N -0.394 114.982 115.700 -0.540 0.000 2.419 110 S HA -0.009 4.462 4.470 0.001 0.000 0.233 110 S C 1.220 175.594 174.600 -0.377 0.000 1.016 110 S CA 0.971 58.834 58.200 -0.561 0.000 0.974 110 S CB -0.296 62.338 63.200 -0.943 0.000 0.786 110 S HN 0.508 nan 8.310 nan 0.000 0.492 111 L N 1.038 122.049 121.223 -0.353 0.000 2.688 111 L HA 0.296 4.637 4.340 0.001 0.000 0.234 111 L C 0.606 177.366 176.870 -0.183 0.000 1.192 111 L CA -0.229 54.410 54.840 -0.336 0.000 0.984 111 L CB -0.402 41.373 42.059 -0.474 0.000 1.232 111 L HN 0.175 nan 8.230 nan 0.000 0.465 112 R N 0.000 120.411 120.500 -0.148 0.000 2.786 112 R HA 0.000 4.341 4.340 0.001 0.000 0.208 112 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 112 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 112 R HN 0.000 nan 8.270 nan 0.000 0.535