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 3ncq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIVRA EKFPEVKAAL EERGFYGMTV TDVKGRGQQG GMQIQFRGRT DATA SEQUENCE MEVTLLPKVK LEIVVKDDAV EEVIGLIVNS AFTGSPGDGK IFIIPVEDVV DATA SEQUENCE RIRTGERGDD SL 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 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 K N 1.540 121.952 120.400 0.020 0.000 2.435 2 K HA 0.569 4.888 4.320 -0.001 0.000 0.251 2 K C -1.488 175.123 176.600 0.019 0.000 0.954 2 K CA -0.666 55.633 56.287 0.018 0.000 0.820 2 K CB 3.333 35.840 32.500 0.013 0.000 1.292 2 K HN 0.790 nan 8.250 nan 0.000 0.436 3 K N 2.935 123.351 120.400 0.025 0.000 2.234 3 K HA 0.291 4.611 4.320 -0.001 0.000 0.277 3 K C -0.480 176.139 176.600 0.032 0.000 1.038 3 K CA -0.540 55.764 56.287 0.030 0.000 0.888 3 K CB 0.563 33.085 32.500 0.037 0.000 1.091 3 K HN 0.381 nan 8.250 nan 0.000 0.467 4 I N 4.093 124.672 120.570 0.015 0.000 2.315 4 I HA 0.200 4.370 4.170 -0.001 0.000 0.291 4 I C -0.049 176.079 176.117 0.019 0.000 1.006 4 I CA -0.216 61.086 61.300 0.004 0.000 1.265 4 I CB 1.016 38.990 38.000 -0.043 0.000 1.387 4 I HN 0.779 nan 8.210 nan 0.000 0.475 5 E N 5.566 125.792 120.200 0.044 0.000 2.155 5 E HA 0.683 5.033 4.350 -0.001 0.000 0.264 5 E C -1.356 175.209 176.600 -0.059 0.000 0.886 5 E CA -0.622 55.814 56.400 0.059 0.000 0.752 5 E CB 1.628 31.443 29.700 0.193 0.000 1.133 5 E HN 0.747 nan 8.360 nan 0.000 0.414 6 A N 5.546 128.323 122.820 -0.073 0.000 2.342 6 A HA 0.558 4.878 4.320 -0.001 0.000 0.323 6 A C -0.916 176.607 177.584 -0.101 0.000 1.125 6 A CA -0.782 51.167 52.037 -0.148 0.000 0.785 6 A CB 0.851 19.808 19.000 -0.071 0.000 1.221 6 A HN 0.583 nan 8.150 nan 0.000 0.463 7 I N 3.834 124.316 120.570 -0.148 0.000 2.330 7 I HA 0.452 4.622 4.170 -0.001 0.000 0.289 7 I C 0.164 176.254 176.117 -0.046 0.000 1.001 7 I CA -0.390 60.870 61.300 -0.067 0.000 1.193 7 I CB 0.543 38.517 38.000 -0.043 0.000 1.345 7 I HN 0.524 nan 8.210 nan 0.000 0.461 8 V N 4.413 124.324 119.914 -0.004 0.000 3.074 8 V HA 0.656 4.775 4.120 -0.001 0.000 0.314 8 V C 0.114 176.227 176.094 0.031 0.000 1.117 8 V CA -1.322 60.993 62.300 0.024 0.000 1.014 8 V CB 2.010 33.881 31.823 0.081 0.000 1.057 8 V HN 0.644 nan 8.190 nan 0.000 0.438 9 R N 1.158 121.676 120.500 0.029 0.000 2.590 9 R HA 0.506 4.846 4.340 -0.001 0.000 0.274 9 R C 1.451 177.790 176.300 0.064 0.000 1.061 9 R CA 0.299 56.415 56.100 0.025 0.000 1.081 9 R CB 1.086 31.389 30.300 0.005 0.000 0.984 9 R HN 1.013 nan 8.270 nan 0.000 0.448 10 A N 3.136 125.985 122.820 0.048 0.000 1.972 10 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 10 A C 1.588 179.232 177.584 0.101 0.000 1.169 10 A CA 1.507 53.590 52.037 0.076 0.000 0.635 10 A CB -0.240 18.779 19.000 0.032 0.000 0.810 10 A HN 0.818 nan 8.150 nan 0.000 0.446 11 E N 0.044 120.278 120.200 0.057 0.000 2.204 11 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 11 E C 1.644 178.272 176.600 0.047 0.000 0.989 11 E CA 1.095 57.521 56.400 0.044 0.000 0.824 11 E CB 0.028 29.737 29.700 0.015 0.000 0.756 11 E HN 0.377 nan 8.360 nan 0.000 0.477 12 K N -0.453 119.982 120.400 0.059 0.000 2.352 12 K HA 0.085 4.405 4.320 -0.001 0.000 0.194 12 K C 1.560 178.183 176.600 0.038 0.000 1.038 12 K CA 0.055 56.364 56.287 0.037 0.000 1.023 12 K CB -0.134 32.383 32.500 0.029 0.000 0.840 12 K HN 0.146 nan 8.250 nan 0.000 0.519 13 F N 3.539 123.487 119.950 -0.003 0.000 2.126 13 F HA -0.093 4.434 4.527 -0.001 0.000 0.299 13 F C -1.110 174.695 175.800 0.009 0.000 1.096 13 F CA 0.785 58.786 58.000 0.001 0.000 1.255 13 F CB -0.978 38.022 39.000 -0.000 0.000 0.997 13 F HN 0.002 nan 8.300 nan 0.000 0.479 14 P HA -0.176 nan 4.420 nan 0.000 0.216 14 P C 1.221 178.357 177.300 -0.274 0.000 1.150 14 P CA 2.022 64.957 63.100 -0.274 0.000 0.837 14 P CB -0.059 31.601 31.700 -0.066 0.000 0.786 15 E N -0.910 119.179 120.200 -0.184 0.000 2.107 15 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 15 E C 1.953 178.458 176.600 -0.157 0.000 0.982 15 E CA 0.742 57.068 56.400 -0.123 0.000 0.809 15 E CB -0.538 29.127 29.700 -0.059 0.000 0.756 15 E HN -0.004 nan 8.360 nan 0.000 0.459 16 V N 1.506 121.285 119.914 -0.225 0.000 2.307 16 V HA -0.277 3.843 4.120 -0.001 0.000 0.245 16 V C 2.328 178.265 176.094 -0.262 0.000 1.045 16 V CA 1.866 64.045 62.300 -0.201 0.000 1.024 16 V CB -0.410 31.323 31.823 -0.151 0.000 0.651 16 V HN 0.205 nan 8.190 nan 0.000 0.449 17 K N 0.480 120.563 120.400 -0.529 0.000 2.032 17 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 17 K C 2.177 178.692 176.600 -0.142 0.000 1.048 17 K CA 1.789 57.852 56.287 -0.374 0.000 0.927 17 K CB -0.382 31.779 32.500 -0.565 0.000 0.712 17 K HN 0.411 nan 8.250 nan 0.000 0.441 18 A N 0.870 123.604 122.820 -0.143 0.000 1.933 18 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 18 A C 2.307 179.882 177.584 -0.015 0.000 1.175 18 A CA 1.797 53.803 52.037 -0.052 0.000 0.628 18 A CB -0.752 18.215 19.000 -0.054 0.000 0.814 18 A HN 0.511 nan 8.150 nan 0.000 0.444 19 A N -0.321 122.479 122.820 -0.034 0.000 1.930 19 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 19 A C 2.144 179.753 177.584 0.041 0.000 1.175 19 A CA 1.417 53.453 52.037 -0.001 0.000 0.627 19 A CB -0.523 18.465 19.000 -0.020 0.000 0.815 19 A HN 0.472 nan 8.150 nan 0.000 0.443 20 L N -0.875 120.374 121.223 0.044 0.000 2.056 20 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 20 L C 2.536 179.513 176.870 0.179 0.000 1.078 20 L CA 1.541 56.464 54.840 0.138 0.000 0.749 20 L CB -0.569 41.554 42.059 0.107 0.000 0.901 20 L HN 0.427 nan 8.230 nan 0.000 0.433 21 E N 0.093 120.378 120.200 0.142 0.000 2.153 21 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 21 E C 2.023 178.711 176.600 0.146 0.000 0.988 21 E CA 0.966 57.493 56.400 0.211 0.000 0.811 21 E CB -0.019 29.819 29.700 0.229 0.000 0.746 21 E HN 0.498 nan 8.360 nan 0.000 0.466 22 E N 0.287 120.540 120.200 0.089 0.000 2.204 22 E HA -0.124 4.225 4.350 -0.001 0.000 0.195 22 E C 1.393 177.999 176.600 0.010 0.000 0.990 22 E CA 0.597 57.029 56.400 0.053 0.000 0.821 22 E CB 0.188 29.911 29.700 0.038 0.000 0.750 22 E HN 0.009 nan 8.360 nan 0.000 0.477 23 R N -0.507 119.999 120.500 0.010 0.000 2.466 23 R HA 0.132 4.472 4.340 -0.001 0.000 0.279 23 R C 0.771 176.844 176.300 -0.379 0.000 0.976 23 R CA 0.549 56.614 56.100 -0.058 0.000 1.081 23 R CB 0.746 31.128 30.300 0.137 0.000 1.215 23 R HN 0.277 nan 8.270 nan 0.000 0.546 24 G N 0.980 109.500 108.800 -0.468 0.000 2.143 24 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.249 24 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.249 24 G C -0.090 174.101 174.900 -1.182 0.000 0.981 24 G CA -0.280 44.243 45.100 -0.960 0.000 0.665 24 G HN 0.308 nan 8.290 nan 0.000 0.528 25 F N 1.188 120.867 119.950 -0.451 0.000 2.406 25 F HA 0.526 5.054 4.527 0.001 0.000 0.358 25 F C 1.446 177.177 175.800 -0.114 0.000 1.161 25 F CA -0.598 57.257 58.000 -0.242 0.000 1.185 25 F CB 0.217 39.156 39.000 -0.102 0.000 1.421 25 F HN 0.185 nan 8.300 nan 0.000 0.576 26 Y N 1.180 121.545 120.300 0.108 0.000 2.389 26 Y HA 0.163 4.712 4.550 -0.001 0.000 0.292 26 Y C 1.933 177.889 175.900 0.093 0.000 1.117 26 Y CA -0.398 57.749 58.100 0.078 0.000 1.195 26 Y CB 0.102 38.581 38.460 0.032 0.000 1.076 26 Y HN 0.480 nan 8.280 nan 0.000 0.548 27 G N 2.119 111.071 108.800 0.252 0.000 2.364 27 G HA2 0.464 4.423 3.960 -0.001 0.000 0.267 27 G HA3 0.464 4.423 3.960 -0.001 0.000 0.267 27 G C -0.513 174.481 174.900 0.158 0.000 1.233 27 G CA -0.250 44.955 45.100 0.174 0.000 0.885 27 G HN 0.205 nan 8.290 nan 0.000 0.490 28 M N 0.424 120.105 119.600 0.135 0.000 2.523 28 M HA 0.507 4.987 4.480 -0.001 0.000 0.287 28 M C -1.317 175.041 176.300 0.098 0.000 1.160 28 M CA -0.810 54.565 55.300 0.125 0.000 0.902 28 M CB 1.910 34.610 32.600 0.168 0.000 1.752 28 M HN 0.217 nan 8.290 nan 0.000 0.504 29 T N 1.949 116.545 114.554 0.070 0.000 2.824 29 T HA 0.735 5.085 4.350 -0.001 0.000 0.282 29 T C -0.943 173.758 174.700 0.002 0.000 0.993 29 T CA -0.579 61.542 62.100 0.036 0.000 0.967 29 T CB 2.072 70.957 68.868 0.027 0.000 0.960 29 T HN 0.533 nan 8.240 nan 0.000 0.441 30 V N 3.183 123.071 119.914 -0.042 0.000 2.588 30 V HA 0.647 4.767 4.120 -0.001 0.000 0.304 30 V C -0.099 175.918 176.094 -0.129 0.000 1.042 30 V CA -0.709 61.504 62.300 -0.145 0.000 0.877 30 V CB 2.235 33.889 31.823 -0.282 0.000 0.996 30 V HN 0.988 nan 8.190 nan 0.000 0.425 31 T N 2.434 116.909 114.554 -0.132 0.000 2.863 31 T HA 0.397 4.746 4.350 -0.001 0.000 0.285 31 T C -0.967 173.666 174.700 -0.113 0.000 1.009 31 T CA -0.613 61.430 62.100 -0.095 0.000 0.989 31 T CB 1.558 70.394 68.868 -0.052 0.000 1.004 31 T HN 0.596 nan 8.240 nan 0.000 0.455 32 D N 2.559 122.906 120.400 -0.088 0.000 2.312 32 D HA 0.439 5.079 4.640 -0.001 0.000 0.252 32 D C 0.296 176.567 176.300 -0.049 0.000 1.150 32 D CA -0.017 53.938 54.000 -0.076 0.000 0.870 32 D CB 1.440 42.203 40.800 -0.062 0.000 1.153 32 D HN 0.405 nan 8.370 nan 0.000 0.457 33 V N -0.561 119.327 119.914 -0.042 0.000 3.156 33 V HA 0.685 4.804 4.120 -0.001 0.000 0.311 33 V C -0.563 175.520 176.094 -0.018 0.000 1.208 33 V CA -0.944 61.343 62.300 -0.023 0.000 1.063 33 V CB 2.509 34.325 31.823 -0.011 0.000 1.098 33 V HN 0.272 nan 8.190 nan 0.000 0.452 34 K N -0.207 120.187 120.400 -0.009 0.000 2.443 34 K HA 0.867 5.186 4.320 -0.001 0.000 0.251 34 K C -0.471 176.130 176.600 0.002 0.000 0.972 34 K CA -0.294 55.989 56.287 -0.008 0.000 0.833 34 K CB 2.413 34.907 32.500 -0.010 0.000 1.317 34 K HN 1.331 nan 8.250 nan 0.000 0.441 35 G N 0.799 109.601 108.800 0.002 0.000 2.660 35 G HA2 0.599 4.559 3.960 -0.001 0.000 0.290 35 G HA3 0.599 4.559 3.960 -0.001 0.000 0.290 35 G C -1.665 173.239 174.900 0.007 0.000 1.432 35 G CA -0.880 44.227 45.100 0.012 0.000 0.807 35 G HN 0.641 nan 8.290 nan 0.000 0.485 36 R N -1.094 119.414 120.500 0.013 0.000 2.888 36 R HA 0.902 5.241 4.340 -0.001 0.000 0.264 36 R C 0.069 176.380 176.300 0.018 0.000 1.045 36 R CA -0.513 55.593 56.100 0.009 0.000 0.962 36 R CB 1.615 31.918 30.300 0.004 0.000 1.210 36 R HN 1.030 nan 8.270 nan 0.000 0.479 37 G N -0.477 108.331 108.800 0.014 0.000 3.243 37 G HA2 0.167 4.126 3.960 -0.001 0.000 0.248 37 G HA3 0.167 4.126 3.960 -0.001 0.000 0.248 37 G C -0.275 174.634 174.900 0.015 0.000 1.267 37 G CA -0.672 44.440 45.100 0.020 0.000 0.906 37 G HN 0.588 nan 8.290 nan 0.000 0.592 38 Q N -0.739 119.071 119.800 0.016 0.000 2.167 38 Q HA -0.056 4.284 4.340 -0.001 0.000 0.202 38 Q C 1.070 177.076 176.000 0.009 0.000 0.970 38 Q CA 0.663 56.474 55.803 0.013 0.000 0.855 38 Q CB 0.015 28.762 28.738 0.015 0.000 0.911 38 Q HN 0.491 nan 8.270 nan 0.000 0.438 39 Q N -0.270 119.533 119.800 0.006 0.000 2.269 39 Q HA 0.068 4.408 4.340 -0.001 0.000 0.300 39 Q C 0.613 176.615 176.000 0.003 0.000 1.070 39 Q CA 1.495 57.300 55.803 0.003 0.000 0.957 39 Q CB 0.148 28.884 28.738 -0.003 0.000 1.131 39 Q HN 0.393 nan 8.270 nan 0.000 0.377 40 G N 2.158 110.961 108.800 0.006 0.000 2.339 40 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.209 40 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.209 40 G C 0.771 175.677 174.900 0.011 0.000 1.015 40 G CA 0.077 45.182 45.100 0.008 0.000 0.635 40 G HN 1.711 nan 8.290 nan 0.000 0.499 41 G N 0.313 109.119 108.800 0.010 0.000 2.574 41 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.286 41 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.286 41 G C 1.176 176.083 174.900 0.011 0.000 1.212 41 G CA 1.257 46.363 45.100 0.010 0.000 0.979 41 G HN 0.914 nan 8.290 nan 0.000 0.557 42 M N 1.561 121.167 119.600 0.011 0.000 2.288 42 M HA 0.114 4.593 4.480 -0.001 0.000 0.266 42 M C 1.335 177.643 176.300 0.014 0.000 1.072 42 M CA 2.354 57.661 55.300 0.011 0.000 1.132 42 M CB -0.842 31.765 32.600 0.011 0.000 1.386 42 M HN 0.805 nan 8.290 nan 0.000 0.432 43 Q N 0.292 120.103 119.800 0.018 0.000 2.633 43 Q HA 0.624 4.964 4.340 -0.001 0.000 0.289 43 Q C -1.038 174.981 176.000 0.032 0.000 0.940 43 Q CA -0.844 54.974 55.803 0.025 0.000 0.785 43 Q CB 2.002 30.756 28.738 0.027 0.000 1.467 43 Q HN 0.264 nan 8.270 nan 0.000 0.401 44 I N -1.578 119.020 120.570 0.045 0.000 2.957 44 I HA 0.740 4.910 4.170 -0.001 0.000 0.310 44 I C -1.506 174.673 176.117 0.103 0.000 1.063 44 I CA -1.258 60.080 61.300 0.063 0.000 1.033 44 I CB 2.204 40.237 38.000 0.054 0.000 1.230 44 I HN 0.808 nan 8.210 nan 0.000 0.447 45 Q N 3.535 123.408 119.800 0.121 0.000 2.379 45 Q HA 0.745 5.085 4.340 -0.001 0.000 0.278 45 Q C -1.075 175.047 176.000 0.204 0.000 1.068 45 Q CA -0.579 55.320 55.803 0.161 0.000 0.816 45 Q CB 2.374 31.148 28.738 0.060 0.000 1.387 45 Q HN 0.776 nan 8.270 nan 0.000 0.413 46 F N -1.048 118.902 119.950 -0.001 0.000 2.686 46 F HA 0.793 5.319 4.527 -0.001 0.000 0.311 46 F C 0.580 176.379 175.800 -0.001 0.000 1.128 46 F CA -0.961 57.038 58.000 -0.001 0.000 0.946 46 F CB 1.457 40.456 39.000 -0.001 0.000 1.336 46 F HN 0.645 nan 8.300 nan 0.000 0.457 47 R N 0.827 120.903 120.500 -0.707 0.000 4.025 47 R HA 0.040 4.379 4.340 -0.001 0.000 0.279 47 R C 0.354 176.423 176.300 -0.384 0.000 0.251 47 R CA 2.148 57.836 56.100 -0.687 0.000 0.968 47 R CB -1.766 27.903 30.300 -1.050 0.000 0.994 47 R HN 2.113 nan 8.270 nan 0.000 0.562 48 G N -1.358 107.232 108.800 -0.351 0.000 2.368 48 G HA2 0.409 4.368 3.960 -0.001 0.000 0.269 48 G HA3 0.409 4.368 3.960 -0.001 0.000 0.269 48 G C -1.526 173.246 174.900 -0.213 0.000 1.291 48 G CA -0.055 44.782 45.100 -0.438 0.000 0.903 48 G HN 0.607 nan 8.290 nan 0.000 0.483 49 R N -0.632 119.779 120.500 -0.148 0.000 2.331 49 R HA -0.040 4.300 4.340 -0.001 0.000 0.335 49 R C -0.409 175.897 176.300 0.010 0.000 1.014 49 R CA 0.726 56.737 56.100 -0.149 0.000 0.584 49 R CB -2.059 27.914 30.300 -0.545 0.000 1.771 49 R HN 1.456 nan 8.270 nan 0.000 0.422 50 T N 2.193 116.781 114.554 0.056 0.000 2.795 50 T HA 0.833 5.182 4.350 -0.001 0.000 0.282 50 T C 0.422 175.186 174.700 0.107 0.000 0.980 50 T CA -0.289 61.862 62.100 0.086 0.000 1.012 50 T CB 0.406 69.299 68.868 0.042 0.000 0.936 50 T HN 0.365 nan 8.240 nan 0.000 0.457 51 M N 3.067 122.735 119.600 0.114 0.000 2.631 51 M HA 0.412 4.892 4.480 -0.001 0.000 0.288 51 M C -0.236 176.091 176.300 0.045 0.000 1.260 51 M CA -1.113 54.237 55.300 0.082 0.000 0.842 51 M CB 2.537 35.190 32.600 0.088 0.000 1.743 51 M HN 0.714 nan 8.290 nan 0.000 0.461 52 E N 0.356 120.572 120.200 0.025 0.000 2.408 52 E HA 0.357 4.706 4.350 -0.001 0.000 0.259 52 E C -0.962 175.641 176.600 0.004 0.000 1.110 52 E CA -0.784 55.624 56.400 0.013 0.000 0.929 52 E CB 0.596 30.300 29.700 0.007 0.000 0.971 52 E HN 0.338 nan 8.360 nan 0.000 0.438 53 V N 2.734 122.649 119.914 0.002 0.000 2.521 53 V HA 0.018 4.138 4.120 -0.001 0.000 0.286 53 V C 0.203 176.289 176.094 -0.012 0.000 1.034 53 V CA -0.103 62.194 62.300 -0.005 0.000 1.045 53 V CB 0.799 32.622 31.823 -0.000 0.000 0.974 53 V HN 0.732 nan 8.190 nan 0.000 0.480 54 T N 6.966 121.506 114.554 -0.024 0.000 2.901 54 T HA 0.350 4.699 4.350 -0.001 0.000 0.301 54 T C 0.070 174.758 174.700 -0.020 0.000 1.012 54 T CA -0.324 61.760 62.100 -0.028 0.000 1.135 54 T CB 0.317 69.158 68.868 -0.045 0.000 0.936 54 T HN 0.368 nan 8.240 nan 0.000 0.539 55 L N 3.989 125.202 121.223 -0.016 0.000 2.315 55 L HA 0.360 4.700 4.340 -0.001 0.000 0.283 55 L C -0.009 176.851 176.870 -0.017 0.000 1.089 55 L CA -0.307 54.526 54.840 -0.012 0.000 0.833 55 L CB 0.021 42.075 42.059 -0.009 0.000 1.170 55 L HN 0.396 nan 8.230 nan 0.000 0.442 56 L N 5.252 126.465 121.223 -0.016 0.000 2.322 56 L HA 0.560 4.900 4.340 -0.001 0.000 0.269 56 L C -2.183 174.677 176.870 -0.017 0.000 1.012 56 L CA -2.174 52.654 54.840 -0.020 0.000 0.815 56 L CB 1.836 43.881 42.059 -0.023 0.000 1.295 56 L HN 0.324 nan 8.230 nan 0.000 0.438 57 P HA 0.162 nan 4.420 nan 0.000 0.268 57 P C -1.134 176.155 177.300 -0.018 0.000 1.204 57 P CA -0.077 63.011 63.100 -0.020 0.000 0.768 57 P CB 0.621 32.309 31.700 -0.020 0.000 0.842 58 K N 1.163 121.550 120.400 -0.022 0.000 2.439 58 K HA 0.592 4.911 4.320 -0.001 0.000 0.260 58 K C -1.103 175.469 176.600 -0.046 0.000 1.032 58 K CA -0.987 55.286 56.287 -0.022 0.000 0.882 58 K CB 1.649 34.141 32.500 -0.013 0.000 1.420 58 K HN 0.040 nan 8.250 nan 0.000 0.455 59 V N 1.472 121.351 119.914 -0.057 0.000 2.417 59 V HA 0.326 4.445 4.120 -0.001 0.000 0.291 59 V C -0.122 175.908 176.094 -0.105 0.000 1.024 59 V CA -0.829 61.389 62.300 -0.135 0.000 0.861 59 V CB 1.595 33.276 31.823 -0.237 0.000 0.985 59 V HN 0.586 nan 8.190 nan 0.000 0.436 60 K N 4.566 124.898 120.400 -0.113 0.000 2.211 60 K HA 0.622 4.941 4.320 -0.001 0.000 0.275 60 K C -1.189 175.356 176.600 -0.092 0.000 1.024 60 K CA -0.620 55.629 56.287 -0.063 0.000 0.887 60 K CB 1.365 33.849 32.500 -0.026 0.000 1.084 60 K HN 0.529 nan 8.250 nan 0.000 0.463 61 L N 3.475 124.678 121.223 -0.032 0.000 2.307 61 L HA 0.415 4.754 4.340 -0.001 0.000 0.284 61 L C -1.267 175.619 176.870 0.027 0.000 1.023 61 L CA 0.150 54.999 54.840 0.015 0.000 0.810 61 L CB 1.579 43.712 42.059 0.124 0.000 1.231 61 L HN 0.706 nan 8.230 nan 0.000 0.423 62 E N 5.929 126.148 120.200 0.033 0.000 2.199 62 E HA 0.514 4.863 4.350 -0.001 0.000 0.265 62 E C -1.262 175.365 176.600 0.045 0.000 0.882 62 E CA -0.386 56.036 56.400 0.037 0.000 0.759 62 E CB 2.642 32.363 29.700 0.034 0.000 1.148 62 E HN 0.642 nan 8.360 nan 0.000 0.412 63 I N 2.936 123.526 120.570 0.034 0.000 2.512 63 I HA 0.303 4.472 4.170 -0.001 0.000 0.287 63 I C -1.493 174.639 176.117 0.024 0.000 1.069 63 I CA -0.940 60.381 61.300 0.036 0.000 1.056 63 I CB 1.258 39.271 38.000 0.021 0.000 1.229 63 I HN 0.258 nan 8.210 nan 0.000 0.429 64 V N 7.919 127.859 119.914 0.043 0.000 2.407 64 V HA 0.569 4.688 4.120 -0.001 0.000 0.278 64 V C -0.060 176.067 176.094 0.055 0.000 1.037 64 V CA -0.317 62.007 62.300 0.040 0.000 0.900 64 V CB 1.417 33.266 31.823 0.042 0.000 0.983 64 V HN 0.572 nan 8.190 nan 0.000 0.459 65 V N 2.210 122.150 119.914 0.043 0.000 3.160 65 V HA 0.652 4.771 4.120 -0.001 0.000 0.310 65 V C -0.383 175.746 176.094 0.059 0.000 1.181 65 V CA -1.443 60.901 62.300 0.073 0.000 1.047 65 V CB 1.948 33.801 31.823 0.051 0.000 1.068 65 V HN 0.704 nan 8.190 nan 0.000 0.441 66 K N 0.950 121.396 120.400 0.078 0.000 2.380 66 K HA 0.131 4.450 4.320 -0.001 0.000 0.267 66 K C 0.411 177.037 176.600 0.042 0.000 0.990 66 K CA 0.067 56.387 56.287 0.055 0.000 0.946 66 K CB 0.402 32.937 32.500 0.058 0.000 0.937 66 K HN 0.758 nan 8.250 nan 0.000 0.491 67 D N 1.728 122.145 120.400 0.029 0.000 2.158 67 D HA -0.164 4.476 4.640 -0.001 0.000 0.197 67 D C 0.938 177.250 176.300 0.021 0.000 0.995 67 D CA 1.435 55.447 54.000 0.020 0.000 0.846 67 D CB -0.021 40.789 40.800 0.016 0.000 0.941 67 D HN 0.469 nan 8.370 nan 0.000 0.456 68 D N -0.403 120.015 120.400 0.029 0.000 2.310 68 D HA -0.014 4.625 4.640 -0.001 0.000 0.212 68 D C 1.563 177.889 176.300 0.043 0.000 0.965 68 D CA 0.598 54.617 54.000 0.031 0.000 0.879 68 D CB -0.002 40.817 40.800 0.031 0.000 0.921 68 D HN 0.184 nan 8.370 nan 0.000 0.510 69 A N -0.176 122.680 122.820 0.060 0.000 2.267 69 A HA 0.110 4.429 4.320 -0.001 0.000 0.213 69 A C 2.213 179.783 177.584 -0.023 0.000 1.192 69 A CA -0.049 52.038 52.037 0.083 0.000 0.851 69 A CB 0.112 19.241 19.000 0.214 0.000 0.881 69 A HN 0.060 nan 8.150 nan 0.000 0.494 70 V N 0.416 120.314 119.914 -0.027 0.000 2.295 70 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 70 V C 2.489 178.539 176.094 -0.073 0.000 1.049 70 V CA 2.207 64.471 62.300 -0.061 0.000 1.024 70 V CB -0.478 31.328 31.823 -0.029 0.000 0.648 70 V HN 0.520 nan 8.190 nan 0.000 0.447 71 E N -0.098 120.077 120.200 -0.043 0.000 2.150 71 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 71 E C 2.172 178.739 176.600 -0.054 0.000 0.985 71 E CA 1.012 57.387 56.400 -0.042 0.000 0.814 71 E CB -0.127 29.559 29.700 -0.022 0.000 0.752 71 E HN 0.713 nan 8.360 nan 0.000 0.466 72 E N 0.501 120.673 120.200 -0.047 0.000 2.051 72 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 72 E C 2.255 178.773 176.600 -0.136 0.000 0.991 72 E CA 0.833 57.207 56.400 -0.044 0.000 0.799 72 E CB -0.417 29.305 29.700 0.037 0.000 0.748 72 E HN 0.009 nan 8.360 nan 0.000 0.449 73 V N 1.042 120.794 119.914 -0.269 0.000 2.295 73 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 73 V C 2.198 178.169 176.094 -0.204 0.000 1.049 73 V CA 1.574 63.643 62.300 -0.384 0.000 1.024 73 V CB -0.460 31.032 31.823 -0.552 0.000 0.648 73 V HN 0.252 nan 8.190 nan 0.000 0.447 74 I N 0.756 121.240 120.570 -0.144 0.000 2.151 74 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 74 I C 2.564 178.633 176.117 -0.079 0.000 1.080 74 I CA 1.923 63.166 61.300 -0.096 0.000 1.339 74 I CB -0.910 37.047 38.000 -0.071 0.000 1.039 74 I HN 0.429 nan 8.210 nan 0.000 0.409 75 G N 0.665 109.422 108.800 -0.072 0.000 2.408 75 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.217 75 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.217 75 G C 1.711 176.579 174.900 -0.052 0.000 1.150 75 G CA 0.333 45.400 45.100 -0.056 0.000 0.776 75 G HN 0.264 nan 8.290 nan 0.000 0.542 76 L N -0.040 121.145 121.223 -0.064 0.000 2.046 76 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 76 L C 2.808 179.649 176.870 -0.047 0.000 1.077 76 L CA 0.773 55.583 54.840 -0.051 0.000 0.747 76 L CB -0.294 41.730 42.059 -0.059 0.000 0.896 76 L HN 0.207 nan 8.230 nan 0.000 0.432 77 I N -1.253 119.281 120.570 -0.061 0.000 2.233 77 I HA -0.223 3.947 4.170 -0.001 0.000 0.243 77 I C 2.445 178.553 176.117 -0.014 0.000 1.093 77 I CA 0.810 62.087 61.300 -0.039 0.000 1.380 77 I CB -0.257 37.713 38.000 -0.050 0.000 1.067 77 I HN -0.032 nan 8.210 nan 0.000 0.413 78 V N 1.479 121.382 119.914 -0.019 0.000 2.282 78 V HA -0.309 3.810 4.120 -0.001 0.000 0.249 78 V C 2.163 178.277 176.094 0.033 0.000 1.057 78 V CA 2.078 64.383 62.300 0.009 0.000 1.032 78 V CB -0.902 30.912 31.823 -0.015 0.000 0.645 78 V HN 0.460 nan 8.190 nan 0.000 0.447 79 N N -0.109 118.588 118.700 -0.005 0.000 2.166 79 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 79 N C 2.018 177.554 175.510 0.044 0.000 1.019 79 N CA 1.698 54.743 53.050 -0.009 0.000 0.856 79 N CB -0.313 38.155 38.487 -0.032 0.000 0.993 79 N HN 0.384 nan 8.380 nan 0.000 0.426 80 S N -0.360 115.357 115.700 0.029 0.000 2.478 80 S HA 0.218 4.687 4.470 -0.001 0.000 0.222 80 S C 1.709 176.336 174.600 0.045 0.000 1.008 80 S CA 0.444 58.660 58.200 0.026 0.000 0.928 80 S CB 0.244 63.435 63.200 -0.015 0.000 0.781 80 S HN 0.454 nan 8.310 nan 0.000 0.518 81 A N 0.400 123.258 122.820 0.063 0.000 2.147 81 A HA 0.355 4.675 4.320 -0.001 0.000 0.211 81 A C 0.515 178.148 177.584 0.082 0.000 1.160 81 A CA -0.348 51.723 52.037 0.057 0.000 0.781 81 A CB -0.304 18.721 19.000 0.042 0.000 0.842 81 A HN 0.447 nan 8.150 nan 0.000 0.475 82 F N 1.780 121.718 119.950 -0.020 0.000 2.529 82 F HA 0.300 4.826 4.527 -0.001 0.000 0.365 82 F C 1.438 177.231 175.800 -0.012 0.000 1.102 82 F CA 1.217 59.207 58.000 -0.017 0.000 1.271 82 F CB 1.115 40.105 39.000 -0.018 0.000 1.120 82 F HN 0.055 nan 8.300 nan 0.000 0.579 83 T N 0.774 114.817 114.554 -0.851 0.000 2.966 83 T HA 0.362 4.712 4.350 -0.001 0.000 0.254 83 T C 1.237 175.268 174.700 -1.115 0.000 0.961 83 T CA 0.427 62.066 62.100 -0.770 0.000 0.915 83 T CB 0.126 68.791 68.868 -0.339 0.000 1.186 83 T HN 1.479 nan 8.240 nan 0.000 0.505 84 G N 0.862 108.816 108.800 -1.410 0.000 2.195 84 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.224 84 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.224 84 G C 0.113 174.850 174.900 -0.271 0.000 0.990 84 G CA 0.078 44.764 45.100 -0.690 0.000 0.639 84 G HN 0.796 nan 8.290 nan 0.000 0.514 85 S N 1.554 117.100 115.700 -0.257 0.000 2.578 85 S HA 0.701 5.171 4.470 -0.001 0.000 0.301 85 S C -2.466 172.075 174.600 -0.098 0.000 1.091 85 S CA -1.073 57.048 58.200 -0.132 0.000 1.032 85 S CB 2.168 65.301 63.200 -0.112 0.000 1.064 85 S HN 0.162 nan 8.310 nan 0.000 0.508 86 P HA 0.243 nan 4.420 nan 0.000 0.264 86 P C 0.810 178.085 177.300 -0.042 0.000 1.183 86 P CA 0.882 63.960 63.100 -0.037 0.000 0.763 86 P CB 0.187 31.874 31.700 -0.022 0.000 0.807 87 G N 2.387 111.167 108.800 -0.033 0.000 2.184 87 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.206 87 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.206 87 G C 0.855 175.731 174.900 -0.039 0.000 0.995 87 G CA 0.062 45.143 45.100 -0.031 0.000 0.651 87 G HN 0.440 nan 8.290 nan 0.000 0.511 88 D N 0.865 121.233 120.400 -0.054 0.000 2.264 88 D HA 0.382 5.021 4.640 -0.001 0.000 0.208 88 D C 1.751 178.030 176.300 -0.034 0.000 0.966 88 D CA 2.580 56.546 54.000 -0.057 0.000 0.864 88 D CB -0.027 40.729 40.800 -0.073 0.000 0.933 88 D HN 1.682 nan 8.370 nan 0.000 0.499 89 G N -0.700 108.080 108.800 -0.033 0.000 2.498 89 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.651 89 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.651 89 G C -0.960 173.886 174.900 -0.090 0.000 1.284 89 G CA -0.786 44.281 45.100 -0.055 0.000 0.950 89 G HN 0.106 nan 8.290 nan 0.000 0.511 90 K N -0.998 119.283 120.400 -0.199 0.000 2.512 90 K HA 0.691 5.010 4.320 -0.001 0.000 0.263 90 K C -0.899 175.353 176.600 -0.580 0.000 0.966 90 K CA -0.893 55.198 56.287 -0.327 0.000 0.851 90 K CB 2.458 34.777 32.500 -0.301 0.000 1.395 90 K HN 0.487 nan 8.250 nan 0.000 0.440 91 I N 2.183 122.432 120.570 -0.534 0.000 2.436 91 I HA 0.400 4.569 4.170 -0.001 0.000 0.289 91 I C -0.982 174.860 176.117 -0.459 0.000 1.010 91 I CA -0.722 60.286 61.300 -0.487 0.000 1.098 91 I CB 1.012 38.887 38.000 -0.208 0.000 1.266 91 I HN 0.368 nan 8.210 nan 0.000 0.434 92 F N 5.926 125.875 119.950 -0.002 0.000 2.469 92 F HA 0.541 5.067 4.527 -0.001 0.000 0.332 92 F C -0.052 175.744 175.800 -0.007 0.000 1.103 92 F CA -1.098 56.899 58.000 -0.004 0.000 0.979 92 F CB 1.639 40.637 39.000 -0.003 0.000 1.137 92 F HN 0.112 nan 8.300 nan 0.000 0.463 93 I N 4.899 125.571 120.570 0.170 0.000 2.339 93 I HA 0.405 4.574 4.170 -0.001 0.000 0.290 93 I C -0.274 175.892 176.117 0.081 0.000 0.994 93 I CA -0.819 60.534 61.300 0.088 0.000 1.191 93 I CB 1.184 39.213 38.000 0.049 0.000 1.343 93 I HN 0.531 nan 8.210 nan 0.000 0.458 94 I N 8.191 128.799 120.570 0.065 0.000 2.465 94 I HA 0.359 4.528 4.170 -0.001 0.000 0.291 94 I C -2.212 173.923 176.117 0.030 0.000 1.014 94 I CA -1.943 59.384 61.300 0.045 0.000 1.093 94 I CB 2.606 40.634 38.000 0.047 0.000 1.267 94 I HN 0.298 nan 8.210 nan 0.000 0.431 95 P HA 0.101 nan 4.420 nan 0.000 0.271 95 P C -0.825 176.484 177.300 0.016 0.000 1.216 95 P CA -0.088 63.023 63.100 0.017 0.000 0.776 95 P CB 1.149 32.857 31.700 0.012 0.000 0.881 96 V N 3.872 123.796 119.914 0.017 0.000 2.444 96 V HA 0.140 4.259 4.120 -0.001 0.000 0.294 96 V C 1.347 177.450 176.094 0.015 0.000 1.022 96 V CA -0.156 62.154 62.300 0.017 0.000 0.850 96 V CB 1.268 33.103 31.823 0.020 0.000 0.992 96 V HN 0.536 nan 8.190 nan 0.000 0.426 97 E N 2.103 122.311 120.200 0.012 0.000 2.158 97 E HA 0.020 4.369 4.350 -0.001 0.000 0.191 97 E C 0.002 176.609 176.600 0.012 0.000 0.982 97 E CA 0.719 57.125 56.400 0.011 0.000 0.823 97 E CB 0.388 30.094 29.700 0.009 0.000 0.766 97 E HN 0.708 nan 8.360 nan 0.000 0.468 98 D N -1.478 118.930 120.400 0.013 0.000 2.653 98 D HA 0.261 4.900 4.640 -0.001 0.000 0.258 98 D C -1.720 174.590 176.300 0.016 0.000 1.252 98 D CA -0.501 53.508 54.000 0.014 0.000 0.777 98 D CB 2.237 43.045 40.800 0.012 0.000 1.339 98 D HN -0.248 nan 8.370 nan 0.000 0.422 99 V N 0.811 120.736 119.914 0.018 0.000 2.789 99 V HA 0.683 4.802 4.120 -0.001 0.000 0.311 99 V C -0.487 175.618 176.094 0.019 0.000 1.073 99 V CA -0.747 61.565 62.300 0.021 0.000 0.921 99 V CB 2.050 33.889 31.823 0.026 0.000 1.009 99 V HN 0.423 nan 8.190 nan 0.000 0.426 100 V N 3.627 123.552 119.914 0.019 0.000 2.588 100 V HA 0.526 4.645 4.120 -0.001 0.000 0.304 100 V C -0.059 176.046 176.094 0.019 0.000 1.042 100 V CA -0.808 61.502 62.300 0.017 0.000 0.877 100 V CB 1.938 33.769 31.823 0.014 0.000 0.996 100 V HN 0.850 nan 8.190 nan 0.000 0.425 101 R N 3.403 123.914 120.500 0.019 0.000 2.216 101 R HA 0.447 4.786 4.340 -0.001 0.000 0.332 101 R C 0.766 177.076 176.300 0.017 0.000 1.056 101 R CA -0.314 55.798 56.100 0.020 0.000 0.901 101 R CB 0.692 31.005 30.300 0.021 0.000 1.039 101 R HN 0.773 nan 8.270 nan 0.000 0.456 102 I N 3.547 124.127 120.570 0.016 0.000 2.286 102 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 102 I C 2.492 178.617 176.117 0.012 0.000 1.115 102 I CA 1.226 62.534 61.300 0.013 0.000 1.392 102 I CB -0.218 37.789 38.000 0.013 0.000 1.065 102 I HN 0.677 nan 8.210 nan 0.000 0.418 103 R N 0.642 121.150 120.500 0.013 0.000 2.096 103 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 103 R C 2.056 178.363 176.300 0.010 0.000 1.127 103 R CA 2.137 58.244 56.100 0.011 0.000 0.968 103 R CB -0.058 30.249 30.300 0.013 0.000 0.861 103 R HN 0.507 nan 8.270 nan 0.000 0.440 104 T N -5.684 108.877 114.554 0.011 0.000 2.959 104 T HA 0.267 4.617 4.350 -0.001 0.000 0.254 104 T C 1.213 175.918 174.700 0.010 0.000 1.003 104 T CA 0.379 62.485 62.100 0.010 0.000 0.950 104 T CB 1.053 69.927 68.868 0.011 0.000 1.090 104 T HN 0.333 nan 8.240 nan 0.000 0.503 105 G N 1.664 110.470 108.800 0.011 0.000 2.159 105 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.256 105 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.256 105 G C -0.218 174.688 174.900 0.011 0.000 0.977 105 G CA 0.129 45.235 45.100 0.010 0.000 0.652 105 G HN 0.679 nan 8.290 nan 0.000 0.531 106 E N 0.422 120.629 120.200 0.012 0.000 2.392 106 E HA 0.476 4.825 4.350 -0.001 0.000 0.264 106 E C 0.991 177.599 176.600 0.014 0.000 1.024 106 E CA 0.179 56.587 56.400 0.012 0.000 0.903 106 E CB 0.552 30.260 29.700 0.013 0.000 0.963 106 E HN 0.473 nan 8.360 nan 0.000 0.432 107 R N 0.817 121.325 120.500 0.013 0.000 2.960 107 R HA 0.672 5.012 4.340 -0.001 0.000 0.249 107 R C 0.119 176.428 176.300 0.014 0.000 1.192 107 R CA -0.456 55.652 56.100 0.014 0.000 1.035 107 R CB 1.567 31.875 30.300 0.012 0.000 1.234 107 R HN 0.743 nan 8.270 nan 0.000 0.493 108 G N 0.644 109.453 108.800 0.015 0.000 2.741 108 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.222 108 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.222 108 G C 0.310 175.221 174.900 0.019 0.000 1.364 108 G CA 0.179 45.289 45.100 0.016 0.000 0.866 108 G HN 0.799 nan 8.290 nan 0.000 0.555 109 D N -0.418 119.993 120.400 0.019 0.000 2.158 109 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 109 D C 1.792 178.104 176.300 0.019 0.000 0.995 109 D CA 1.924 55.937 54.000 0.022 0.000 0.846 109 D CB -0.232 40.581 40.800 0.022 0.000 0.941 109 D HN 0.402 nan 8.370 nan 0.000 0.456 110 D N 0.083 120.492 120.400 0.015 0.000 2.242 110 D HA -0.224 4.416 4.640 -0.001 0.000 0.190 110 D C 2.126 178.437 176.300 0.018 0.000 1.012 110 D CA 2.277 56.285 54.000 0.014 0.000 0.875 110 D CB -0.556 40.251 40.800 0.012 0.000 0.922 110 D HN 0.357 nan 8.370 nan 0.000 0.448 111 S N -1.114 114.598 115.700 0.021 0.000 2.515 111 S HA 0.011 4.480 4.470 -0.001 0.000 0.231 111 S C 1.020 175.639 174.600 0.031 0.000 0.987 111 S CA 0.156 58.370 58.200 0.024 0.000 0.936 111 S CB -0.041 63.174 63.200 0.024 0.000 0.766 111 S HN 0.166 nan 8.310 nan 0.000 0.528 112 L N 0.000 121.242 121.223 0.032 0.000 2.949 112 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 112 L CA 0.000 54.865 54.840 0.042 0.000 0.813 112 L CB 0.000 42.090 42.059 0.051 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502