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 3ncp_1_A 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 K N 1.947 122.363 120.400 0.025 0.000 2.328 2 K HA 0.556 4.876 4.320 -0.001 0.000 0.246 2 K C -1.092 175.524 176.600 0.026 0.000 0.955 2 K CA -0.847 55.454 56.287 0.024 0.000 0.817 2 K CB 2.854 35.365 32.500 0.019 0.000 1.208 2 K HN 0.590 nan 8.250 nan 0.000 0.432 3 K N 3.124 123.543 120.400 0.031 0.000 2.262 3 K HA 0.212 4.532 4.320 -0.001 0.000 0.282 3 K C -0.544 176.080 176.600 0.039 0.000 1.066 3 K CA -0.560 55.749 56.287 0.036 0.000 0.901 3 K CB 0.471 32.997 32.500 0.042 0.000 1.089 3 K HN 0.375 nan 8.250 nan 0.000 0.476 4 I N 3.647 124.231 120.570 0.024 0.000 2.353 4 I HA 0.248 4.418 4.170 -0.001 0.000 0.293 4 I C -0.068 176.065 176.117 0.026 0.000 0.992 4 I CA -0.353 60.954 61.300 0.012 0.000 1.268 4 I CB 1.186 39.164 38.000 -0.035 0.000 1.387 4 I HN 0.714 nan 8.210 nan 0.000 0.478 5 E N 4.461 124.686 120.200 0.041 0.000 2.235 5 E HA 0.679 5.029 4.350 -0.001 0.000 0.252 5 E C -1.237 175.322 176.600 -0.068 0.000 0.886 5 E CA -0.501 55.932 56.400 0.055 0.000 0.767 5 E CB 1.722 31.538 29.700 0.193 0.000 1.205 5 E HN 0.760 nan 8.360 nan 0.000 0.421 6 A N 4.382 127.155 122.820 -0.078 0.000 2.342 6 A HA 0.631 4.950 4.320 -0.001 0.000 0.323 6 A C -0.862 176.664 177.584 -0.097 0.000 1.125 6 A CA -0.652 51.294 52.037 -0.152 0.000 0.785 6 A CB 0.628 19.572 19.000 -0.094 0.000 1.221 6 A HN 0.572 nan 8.150 nan 0.000 0.463 7 I N 3.023 123.511 120.570 -0.137 0.000 2.328 7 I HA 0.452 4.622 4.170 -0.001 0.000 0.287 7 I C 0.313 176.401 176.117 -0.048 0.000 1.012 7 I CA -0.309 60.953 61.300 -0.064 0.000 1.195 7 I CB 1.447 39.429 38.000 -0.030 0.000 1.350 7 I HN 0.556 nan 8.210 nan 0.000 0.464 8 V N 3.042 122.951 119.914 -0.008 0.000 3.181 8 V HA 0.663 4.782 4.120 -0.001 0.000 0.314 8 V C 0.133 176.241 176.094 0.023 0.000 1.173 8 V CA -1.243 61.068 62.300 0.018 0.000 1.052 8 V CB 1.591 33.455 31.823 0.067 0.000 1.123 8 V HN 0.579 nan 8.190 nan 0.000 0.454 9 R N 0.339 120.857 120.500 0.029 0.000 2.539 9 R HA 0.573 4.913 4.340 -0.001 0.000 0.275 9 R C 1.342 177.680 176.300 0.064 0.000 1.077 9 R CA 0.224 56.340 56.100 0.026 0.000 1.097 9 R CB 1.195 31.500 30.300 0.008 0.000 1.018 9 R HN 0.971 nan 8.270 nan 0.000 0.483 10 A N 2.726 125.575 122.820 0.049 0.000 1.969 10 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 10 A C 1.562 179.204 177.584 0.097 0.000 1.169 10 A CA 1.363 53.443 52.037 0.072 0.000 0.635 10 A CB -0.195 18.825 19.000 0.033 0.000 0.810 10 A HN 0.790 nan 8.150 nan 0.000 0.445 11 E N 0.207 120.442 120.200 0.058 0.000 2.204 11 E HA -0.088 4.262 4.350 -0.001 0.000 0.194 11 E C 1.597 178.224 176.600 0.044 0.000 0.989 11 E CA 1.053 57.478 56.400 0.042 0.000 0.824 11 E CB 0.021 29.731 29.700 0.016 0.000 0.756 11 E HN 0.381 nan 8.360 nan 0.000 0.477 12 K N -0.387 120.046 120.400 0.055 0.000 2.379 12 K HA 0.090 4.410 4.320 -0.001 0.000 0.194 12 K C 1.541 178.176 176.600 0.058 0.000 1.031 12 K CA 0.017 56.329 56.287 0.041 0.000 1.037 12 K CB -0.127 32.390 32.500 0.029 0.000 0.824 12 K HN 0.132 nan 8.250 nan 0.000 0.516 13 F N 3.519 123.467 119.950 -0.003 0.000 2.095 13 F HA -0.110 4.417 4.527 0.000 0.000 0.298 13 F C -1.038 174.767 175.800 0.009 0.000 1.104 13 F CA 1.016 59.017 58.000 0.002 0.000 1.232 13 F CB -1.079 37.922 39.000 0.002 0.000 0.987 13 F HN 0.003 nan 8.300 nan 0.000 0.475 14 P HA -0.192 nan 4.420 nan 0.000 0.217 14 P C 1.236 178.388 177.300 -0.246 0.000 1.148 14 P CA 2.054 65.000 63.100 -0.257 0.000 0.828 14 P CB -0.127 31.534 31.700 -0.066 0.000 0.783 15 E N -0.919 119.185 120.200 -0.159 0.000 2.150 15 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 15 E C 1.817 178.330 176.600 -0.144 0.000 0.985 15 E CA 0.763 57.096 56.400 -0.111 0.000 0.814 15 E CB -0.287 29.383 29.700 -0.051 0.000 0.752 15 E HN 0.079 nan 8.360 nan 0.000 0.466 16 V N 1.078 120.860 119.914 -0.220 0.000 2.407 16 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 16 V C 2.251 178.185 176.094 -0.267 0.000 1.041 16 V CA 1.438 63.623 62.300 -0.193 0.000 1.040 16 V CB -0.290 31.477 31.823 -0.092 0.000 0.671 16 V HN 0.130 nan 8.190 nan 0.000 0.455 17 K N 0.325 120.393 120.400 -0.553 0.000 2.097 17 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 17 K C 2.158 178.654 176.600 -0.174 0.000 1.049 17 K CA 1.460 57.498 56.287 -0.414 0.000 0.933 17 K CB -0.246 31.872 32.500 -0.637 0.000 0.717 17 K HN 0.440 nan 8.250 nan 0.000 0.442 18 A N 0.794 123.514 122.820 -0.166 0.000 1.929 18 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 18 A C 2.247 179.808 177.584 -0.039 0.000 1.176 18 A CA 1.544 53.538 52.037 -0.073 0.000 0.628 18 A CB -0.573 18.386 19.000 -0.069 0.000 0.816 18 A HN 0.424 nan 8.150 nan 0.000 0.444 19 A N -0.024 122.764 122.820 -0.054 0.000 1.858 19 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 19 A C 2.188 179.773 177.584 0.002 0.000 1.190 19 A CA 1.483 53.504 52.037 -0.025 0.000 0.617 19 A CB -0.664 18.314 19.000 -0.036 0.000 0.827 19 A HN 0.450 nan 8.150 nan 0.000 0.443 20 L N -0.913 120.307 121.223 -0.006 0.000 1.976 20 L HA -0.231 4.109 4.340 -0.001 0.000 0.209 20 L C 2.648 179.580 176.870 0.104 0.000 1.071 20 L CA 1.925 56.797 54.840 0.053 0.000 0.746 20 L CB -0.720 41.351 42.059 0.020 0.000 0.890 20 L HN 0.448 nan 8.230 nan 0.000 0.432 21 E N -0.169 120.070 120.200 0.064 0.000 2.130 21 E HA -0.310 4.040 4.350 -0.001 0.000 0.196 21 E C 2.016 178.644 176.600 0.047 0.000 0.998 21 E CA 1.434 57.883 56.400 0.081 0.000 0.806 21 E CB -0.059 29.753 29.700 0.186 0.000 0.738 21 E HN 0.401 nan 8.360 nan 0.000 0.459 22 E N 0.280 120.507 120.200 0.044 0.000 2.409 22 E HA -0.139 4.211 4.350 -0.001 0.000 0.198 22 E C 1.064 177.666 176.600 0.003 0.000 1.024 22 E CA 0.499 56.918 56.400 0.031 0.000 0.861 22 E CB 0.228 29.944 29.700 0.026 0.000 0.788 22 E HN 0.071 nan 8.360 nan 0.000 0.521 23 R N -1.170 119.330 120.500 -0.000 0.000 2.546 23 R HA 0.153 4.493 4.340 -0.001 0.000 0.320 23 R C 0.694 176.782 176.300 -0.355 0.000 1.021 23 R CA 0.478 56.559 56.100 -0.031 0.000 1.088 23 R CB 1.090 31.514 30.300 0.207 0.000 1.278 23 R HN 0.215 nan 8.270 nan 0.000 0.557 24 G N 1.188 109.721 108.800 -0.445 0.000 2.162 24 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.260 24 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.260 24 G C -0.055 174.097 174.900 -1.248 0.000 0.976 24 G CA -0.154 44.450 45.100 -0.826 0.000 0.655 24 G HN 0.289 nan 8.290 nan 0.000 0.533 25 F N 1.131 120.692 119.950 -0.648 0.000 2.405 25 F HA 0.605 5.132 4.527 -0.000 0.000 0.358 25 F C 0.874 176.426 175.800 -0.414 0.000 1.151 25 F CA -0.600 57.141 58.000 -0.432 0.000 1.161 25 F CB 0.151 39.036 39.000 -0.192 0.000 1.245 25 F HN 0.169 nan 8.300 nan 0.000 0.545 26 Y N -0.493 119.885 120.300 0.130 0.000 2.675 26 Y HA 0.685 5.234 4.550 -0.002 0.000 0.328 26 Y C 1.203 177.166 175.900 0.106 0.000 1.092 26 Y CA -0.975 57.181 58.100 0.094 0.000 1.190 26 Y CB 1.672 40.158 38.460 0.043 0.000 1.350 26 Y HN 0.542 nan 8.280 nan 0.000 0.525 27 G N -0.005 108.946 108.800 0.252 0.000 2.176 27 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.232 27 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.232 27 G C 0.082 175.062 174.900 0.134 0.000 0.986 27 G CA -0.037 45.162 45.100 0.164 0.000 0.643 27 G HN 0.653 nan 8.290 nan 0.000 0.522 28 M N 1.016 120.706 119.600 0.151 0.000 2.249 28 M HA 0.578 5.058 4.480 -0.001 0.000 0.340 28 M C -0.222 176.143 176.300 0.109 0.000 1.166 28 M CA 0.710 56.088 55.300 0.131 0.000 1.115 28 M CB 0.353 33.054 32.600 0.168 0.000 1.606 28 M HN 0.043 nan 8.290 nan 0.000 0.448 29 T N 3.078 117.678 114.554 0.077 0.000 2.807 29 T HA 0.614 4.964 4.350 -0.001 0.000 0.279 29 T C -0.519 174.190 174.700 0.016 0.000 0.993 29 T CA -0.720 61.408 62.100 0.047 0.000 0.970 29 T CB 1.703 70.593 68.868 0.036 0.000 0.950 29 T HN 0.570 nan 8.240 nan 0.000 0.441 30 V N 3.413 123.313 119.914 -0.023 0.000 2.459 30 V HA 0.609 4.729 4.120 -0.001 0.000 0.295 30 V C -0.015 176.012 176.094 -0.112 0.000 1.029 30 V CA -0.548 61.679 62.300 -0.121 0.000 0.874 30 V CB 2.012 33.687 31.823 -0.246 0.000 0.985 30 V HN 1.021 nan 8.190 nan 0.000 0.438 31 T N 3.014 117.495 114.554 -0.121 0.000 2.848 31 T HA 0.349 4.699 4.350 -0.001 0.000 0.285 31 T C -0.916 173.722 174.700 -0.105 0.000 0.995 31 T CA -0.619 61.430 62.100 -0.085 0.000 0.970 31 T CB 1.316 70.157 68.868 -0.045 0.000 0.976 31 T HN 0.579 nan 8.240 nan 0.000 0.441 32 D N 2.997 123.346 120.400 -0.085 0.000 2.343 32 D HA 0.385 5.024 4.640 -0.001 0.000 0.255 32 D C 0.480 176.752 176.300 -0.047 0.000 1.187 32 D CA 0.013 53.969 54.000 -0.075 0.000 0.875 32 D CB 1.069 41.835 40.800 -0.057 0.000 1.136 32 D HN 0.401 nan 8.370 nan 0.000 0.469 33 V N -0.404 119.485 119.914 -0.042 0.000 3.164 33 V HA 0.673 4.792 4.120 -0.001 0.000 0.313 33 V C -0.651 175.434 176.094 -0.015 0.000 1.188 33 V CA -0.954 61.334 62.300 -0.021 0.000 1.058 33 V CB 2.698 34.514 31.823 -0.011 0.000 1.110 33 V HN 0.170 nan 8.190 nan 0.000 0.453 34 K N 0.456 120.854 120.400 -0.005 0.000 2.378 34 K HA 0.808 5.127 4.320 -0.001 0.000 0.252 34 K C -0.263 176.341 176.600 0.007 0.000 0.931 34 K CA 0.007 56.293 56.287 -0.001 0.000 0.794 34 K CB 2.126 34.625 32.500 -0.001 0.000 1.181 34 K HN 1.274 nan 8.250 nan 0.000 0.425 35 G N 0.983 109.787 108.800 0.008 0.000 2.866 35 G HA2 0.391 4.351 3.960 -0.001 0.000 0.289 35 G HA3 0.391 4.351 3.960 -0.001 0.000 0.289 35 G C -1.020 173.886 174.900 0.011 0.000 1.396 35 G CA -0.893 44.216 45.100 0.015 0.000 0.848 35 G HN 0.372 nan 8.290 nan 0.000 0.515 36 R N -0.283 120.225 120.500 0.014 0.000 2.502 36 R HA 0.275 4.614 4.340 -0.001 0.000 0.292 36 R C 0.970 177.272 176.300 0.003 0.000 0.998 36 R CA 0.881 56.987 56.100 0.010 0.000 1.056 36 R CB 0.660 30.968 30.300 0.013 0.000 0.939 36 R HN 0.589 nan 8.270 nan 0.000 0.411 37 G N 1.033 109.834 108.800 0.001 0.000 3.365 37 G HA2 0.182 4.141 3.960 -0.001 0.000 0.185 37 G HA3 0.182 4.141 3.960 -0.001 0.000 0.185 37 G C -0.163 174.734 174.900 -0.005 0.000 1.565 37 G CA 0.357 45.455 45.100 -0.003 0.000 0.984 37 G HN 0.568 nan 8.290 nan 0.000 0.604 38 Q N -3.076 116.720 119.800 -0.005 0.000 7.949 38 Q HA -0.019 4.320 4.340 -0.001 0.000 0.369 38 Q C 0.197 176.192 176.000 -0.007 0.000 0.947 38 Q CA 1.190 56.989 55.803 -0.006 0.000 0.540 38 Q CB -1.102 27.632 28.738 -0.007 0.000 0.156 38 Q HN 0.934 nan 8.270 nan 0.000 0.899 39 Q N -1.200 118.594 119.800 -0.010 0.000 0.317 39 Q HA 0.096 4.436 4.340 -0.001 0.000 0.301 39 Q C -0.112 175.882 176.000 -0.010 0.000 1.090 39 Q CA 1.624 57.420 55.803 -0.011 0.000 0.217 39 Q CB -1.329 27.403 28.738 -0.008 0.000 5.644 39 Q HN 0.812 nan 8.270 nan 0.000 0.298 40 G N -1.235 107.559 108.800 -0.010 0.000 2.820 40 G HA2 0.750 4.710 3.960 -0.001 0.000 0.291 40 G HA3 0.750 4.710 3.960 -0.001 0.000 0.291 40 G C 0.052 174.948 174.900 -0.006 0.000 1.323 40 G CA -0.078 45.017 45.100 -0.009 0.000 1.055 40 G HN 0.982 nan 8.290 nan 0.000 0.520 41 G N -1.150 107.647 108.800 -0.006 0.000 3.069 41 G HA2 0.323 4.282 3.960 -0.001 0.000 0.205 41 G HA3 0.323 4.282 3.960 -0.001 0.000 0.205 41 G C 1.611 176.508 174.900 -0.004 0.000 1.771 41 G CA 0.482 45.580 45.100 -0.004 0.000 0.739 41 G HN 0.625 nan 8.290 nan 0.000 0.784 42 M N 0.403 120.001 119.600 -0.003 0.000 2.146 42 M HA -0.106 4.373 4.480 -0.001 0.000 0.251 42 M C 1.241 177.539 176.300 -0.003 0.000 1.083 42 M CA 2.108 57.407 55.300 -0.003 0.000 1.076 42 M CB -1.045 31.553 32.600 -0.002 0.000 1.332 42 M HN 0.537 nan 8.290 nan 0.000 0.400 43 Q N 0.092 119.891 119.800 -0.003 0.000 2.605 43 Q HA 0.771 5.110 4.340 -0.001 0.000 0.296 43 Q C -0.839 175.160 176.000 -0.003 0.000 1.056 43 Q CA -1.222 54.579 55.803 -0.003 0.000 0.778 43 Q CB 2.124 30.861 28.738 -0.002 0.000 1.497 43 Q HN 0.325 nan 8.270 nan 0.000 0.443 44 I N -0.953 119.616 120.570 -0.002 0.000 3.067 44 I HA 0.348 4.517 4.170 -0.001 0.000 0.312 44 I C -1.048 175.068 176.117 -0.002 0.000 1.073 44 I CA -1.180 60.119 61.300 -0.002 0.000 1.016 44 I CB 2.331 40.330 38.000 -0.002 0.000 1.227 44 I HN 0.921 nan 8.210 nan 0.000 0.456 45 Q N 3.389 123.188 119.800 -0.002 0.000 2.257 45 Q HA 0.186 4.526 4.340 -0.001 0.000 0.273 45 Q C -0.283 175.716 176.000 -0.001 0.000 1.153 45 Q CA 0.083 55.885 55.803 -0.002 0.000 0.922 45 Q CB -0.061 28.676 28.738 -0.001 0.000 1.242 45 Q HN 0.516 nan 8.270 nan 0.000 0.409 46 F N 1.949 121.898 119.950 -0.002 0.000 2.468 46 F HA 0.494 5.021 4.527 -0.001 0.000 0.356 46 F C 0.831 176.630 175.800 -0.001 0.000 1.167 46 F CA -0.217 57.782 58.000 -0.001 0.000 1.135 46 F CB -0.720 38.279 39.000 -0.002 0.000 1.197 46 F HN 0.759 nan 8.300 nan 0.000 0.569 47 R N 1.738 122.238 120.500 -0.001 0.000 2.523 47 R HA 0.917 5.257 4.340 -0.001 0.000 0.223 47 R C 0.817 177.117 176.300 -0.000 0.000 1.280 47 R CA -0.459 55.641 56.100 -0.000 0.000 1.047 47 R CB 0.128 30.428 30.300 -0.000 0.000 1.650 47 R HN 2.774 nan 8.270 nan 0.000 0.545 48 G N -4.297 104.503 108.800 -0.000 0.000 2.343 48 G HA2 0.557 4.517 3.960 -0.001 0.000 0.298 48 G HA3 0.557 4.517 3.960 -0.001 0.000 0.298 48 G C -1.175 173.726 174.900 0.000 0.000 1.644 48 G CA 0.095 45.195 45.100 0.000 0.000 0.958 48 G HN 1.443 nan 8.290 nan 0.000 0.702 49 R N 0.073 120.573 120.500 -0.000 0.000 2.500 49 R HA 0.915 5.255 4.340 -0.001 0.000 0.299 49 R C -0.207 176.093 176.300 -0.000 0.000 1.038 49 R CA -0.007 56.093 56.100 -0.000 0.000 0.903 49 R CB 1.068 31.368 30.300 -0.000 0.000 1.177 49 R HN 1.264 nan 8.270 nan 0.000 0.455 50 T N 0.622 115.176 114.554 -0.000 0.000 2.863 50 T HA 0.735 5.085 4.350 -0.001 0.000 0.285 50 T C 0.357 175.057 174.700 0.001 0.000 1.009 50 T CA 0.098 62.198 62.100 0.000 0.000 0.989 50 T CB 1.702 70.570 68.868 -0.000 0.000 1.004 50 T HN 1.154 nan 8.240 nan 0.000 0.455 51 M N 1.052 120.653 119.600 0.001 0.000 2.746 51 M HA 0.798 5.277 4.480 -0.001 0.000 0.209 51 M C 0.605 176.906 176.300 0.002 0.000 1.077 51 M CA 0.167 55.468 55.300 0.001 0.000 0.695 51 M CB -1.083 31.517 32.600 0.002 0.000 1.416 51 M HN 1.487 nan 8.290 nan 0.000 0.459 52 E N -1.601 118.599 120.200 0.001 0.000 3.801 52 E HA -0.035 4.314 4.350 -0.001 0.000 0.319 52 E C -0.049 176.552 176.600 0.001 0.000 0.784 52 E CA 1.241 57.642 56.400 0.001 0.000 1.183 52 E CB -3.080 26.621 29.700 0.001 0.000 1.601 52 E HN 1.885 nan 8.360 nan 0.000 0.441 53 V N 2.477 122.392 119.914 0.002 0.000 2.408 53 V HA 0.466 4.586 4.120 -0.001 0.000 0.267 53 V C 0.819 176.915 176.094 0.002 0.000 1.047 53 V CA 0.449 62.750 62.300 0.003 0.000 0.937 53 V CB 1.369 33.195 31.823 0.005 0.000 0.999 53 V HN 0.511 nan 8.190 nan 0.000 0.472 54 T N 7.365 121.920 114.554 0.001 0.000 2.723 54 T HA 0.382 4.731 4.350 -0.001 0.000 0.297 54 T C 0.102 174.803 174.700 0.001 0.000 0.925 54 T CA -0.238 61.862 62.100 0.001 0.000 1.030 54 T CB 0.104 68.971 68.868 -0.001 0.000 0.905 54 T HN 0.344 nan 8.240 nan 0.000 0.502 55 L N 5.035 126.259 121.223 0.001 0.000 2.433 55 L HA 0.357 4.696 4.340 -0.001 0.000 0.275 55 L C -0.012 176.858 176.870 -0.000 0.000 1.128 55 L CA -0.159 54.682 54.840 0.002 0.000 0.875 55 L CB 0.194 42.255 42.059 0.002 0.000 1.171 55 L HN 0.425 nan 8.230 nan 0.000 0.463 56 L N 5.431 126.654 121.223 -0.000 0.000 2.333 56 L HA 0.521 4.861 4.340 -0.001 0.000 0.269 56 L C -2.274 174.593 176.870 -0.004 0.000 1.010 56 L CA -2.188 52.650 54.840 -0.003 0.000 0.818 56 L CB 2.313 44.370 42.059 -0.003 0.000 1.306 56 L HN 0.314 nan 8.230 nan 0.000 0.430 57 P HA 0.142 nan 4.420 nan 0.000 0.264 57 P C -1.113 176.180 177.300 -0.012 0.000 1.193 57 P CA 0.227 63.321 63.100 -0.011 0.000 0.763 57 P CB 0.571 32.264 31.700 -0.011 0.000 0.810 58 K N 1.124 121.513 120.400 -0.019 0.000 2.399 58 K HA 0.662 4.982 4.320 -0.001 0.000 0.260 58 K C -1.240 175.330 176.600 -0.050 0.000 1.049 58 K CA -1.078 55.196 56.287 -0.022 0.000 0.890 58 K CB 1.813 34.306 32.500 -0.013 0.000 1.430 58 K HN 0.002 nan 8.250 nan 0.000 0.459 59 V N 1.587 121.462 119.914 -0.064 0.000 2.495 59 V HA 0.340 4.459 4.120 -0.001 0.000 0.298 59 V C -0.619 175.405 176.094 -0.117 0.000 1.031 59 V CA -0.773 61.436 62.300 -0.151 0.000 0.871 59 V CB 1.591 33.247 31.823 -0.278 0.000 0.988 59 V HN 0.562 nan 8.190 nan 0.000 0.432 60 K N 4.797 125.120 120.400 -0.129 0.000 2.274 60 K HA 0.678 4.998 4.320 -0.001 0.000 0.262 60 K C -1.444 175.101 176.600 -0.093 0.000 0.961 60 K CA -0.577 55.667 56.287 -0.071 0.000 0.833 60 K CB 1.686 34.168 32.500 -0.030 0.000 1.102 60 K HN 0.667 nan 8.250 nan 0.000 0.436 61 L N 3.590 124.795 121.223 -0.030 0.000 2.341 61 L HA 0.468 4.808 4.340 -0.001 0.000 0.278 61 L C -1.308 175.582 176.870 0.034 0.000 1.005 61 L CA -0.376 54.477 54.840 0.023 0.000 0.818 61 L CB 1.581 43.723 42.059 0.138 0.000 1.259 61 L HN 0.713 nan 8.230 nan 0.000 0.418 62 E N 5.872 126.096 120.200 0.041 0.000 2.210 62 E HA 0.530 4.880 4.350 -0.001 0.000 0.266 62 E C -1.274 175.357 176.600 0.051 0.000 0.883 62 E CA -0.488 55.937 56.400 0.043 0.000 0.761 62 E CB 3.182 32.906 29.700 0.041 0.000 1.156 62 E HN 0.524 nan 8.360 nan 0.000 0.412 63 I N 2.719 123.315 120.570 0.042 0.000 2.571 63 I HA 0.277 4.447 4.170 -0.001 0.000 0.289 63 I C -1.508 174.633 176.117 0.040 0.000 1.115 63 I CA -1.008 60.321 61.300 0.048 0.000 1.045 63 I CB 1.611 39.633 38.000 0.037 0.000 1.238 63 I HN 0.283 nan 8.210 nan 0.000 0.424 64 V N 7.965 127.913 119.914 0.057 0.000 2.311 64 V HA 0.405 4.525 4.120 -0.001 0.000 0.275 64 V C 0.110 176.247 176.094 0.071 0.000 1.022 64 V CA -0.460 61.872 62.300 0.053 0.000 0.830 64 V CB 1.070 32.922 31.823 0.049 0.000 1.012 64 V HN 0.514 nan 8.190 nan 0.000 0.452 65 V N 2.737 122.690 119.914 0.064 0.000 3.166 65 V HA 0.749 4.869 4.120 -0.001 0.000 0.317 65 V C -0.218 175.918 176.094 0.070 0.000 1.136 65 V CA -1.381 60.977 62.300 0.096 0.000 1.035 65 V CB 1.819 33.699 31.823 0.095 0.000 1.110 65 V HN 0.644 nan 8.190 nan 0.000 0.450 66 K N 0.741 121.190 120.400 0.082 0.000 2.126 66 K HA 0.319 4.639 4.320 -0.001 0.000 0.257 66 K C 0.701 177.329 176.600 0.046 0.000 1.007 66 K CA -0.094 56.227 56.287 0.057 0.000 0.928 66 K CB 0.337 32.870 32.500 0.055 0.000 1.013 66 K HN 0.681 nan 8.250 nan 0.000 0.473 67 D N 1.532 121.951 120.400 0.032 0.000 2.172 67 D HA -0.203 4.437 4.640 -0.001 0.000 0.196 67 D C 1.000 177.314 176.300 0.023 0.000 0.999 67 D CA 1.691 55.705 54.000 0.023 0.000 0.856 67 D CB -0.133 40.678 40.800 0.019 0.000 0.934 67 D HN 0.690 nan 8.370 nan 0.000 0.453 68 D N 0.398 120.816 120.400 0.031 0.000 2.317 68 D HA 0.020 4.659 4.640 -0.001 0.000 0.211 68 D C 1.705 178.033 176.300 0.047 0.000 0.966 68 D CA 0.806 54.825 54.000 0.033 0.000 0.876 68 D CB -0.263 40.556 40.800 0.031 0.000 0.927 68 D HN 0.174 nan 8.370 nan 0.000 0.519 69 A N 0.487 123.348 122.820 0.068 0.000 2.030 69 A HA 0.143 4.462 4.320 -0.001 0.000 0.215 69 A C 2.296 179.867 177.584 -0.021 0.000 1.164 69 A CA 0.453 52.546 52.037 0.093 0.000 0.697 69 A CB -0.544 18.596 19.000 0.234 0.000 0.827 69 A HN 0.112 nan 8.150 nan 0.000 0.457 70 V N 0.770 120.669 119.914 -0.024 0.000 2.242 70 V HA -0.370 3.750 4.120 -0.001 0.000 0.257 70 V C 2.641 178.692 176.094 -0.071 0.000 1.073 70 V CA 2.596 64.865 62.300 -0.053 0.000 1.058 70 V CB -0.657 31.153 31.823 -0.021 0.000 0.664 70 V HN 0.559 nan 8.190 nan 0.000 0.451 71 E N -0.659 119.515 120.200 -0.044 0.000 2.077 71 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 71 E C 2.213 178.775 176.600 -0.063 0.000 0.989 71 E CA 1.414 57.787 56.400 -0.045 0.000 0.800 71 E CB -0.330 29.355 29.700 -0.025 0.000 0.746 71 E HN 0.782 nan 8.360 nan 0.000 0.452 72 E N 0.687 120.852 120.200 -0.060 0.000 2.051 72 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 72 E C 2.146 178.647 176.600 -0.165 0.000 0.991 72 E CA 1.339 57.700 56.400 -0.064 0.000 0.799 72 E CB 0.180 29.888 29.700 0.013 0.000 0.748 72 E HN 0.010 nan 8.360 nan 0.000 0.449 73 V N 1.434 121.170 119.914 -0.297 0.000 2.287 73 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 73 V C 2.467 178.427 176.094 -0.223 0.000 1.053 73 V CA 1.823 63.875 62.300 -0.414 0.000 1.027 73 V CB -0.486 31.017 31.823 -0.533 0.000 0.646 73 V HN 0.324 nan 8.190 nan 0.000 0.447 74 I N 0.821 121.300 120.570 -0.151 0.000 2.118 74 I HA -0.249 3.921 4.170 -0.001 0.000 0.241 74 I C 2.656 178.721 176.117 -0.087 0.000 1.070 74 I CA 2.020 63.259 61.300 -0.102 0.000 1.327 74 I CB -1.049 36.907 38.000 -0.073 0.000 1.034 74 I HN 0.415 nan 8.210 nan 0.000 0.405 75 G N 0.814 109.565 108.800 -0.081 0.000 2.446 75 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 75 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 75 G C 1.704 176.566 174.900 -0.064 0.000 1.168 75 G CA 0.709 45.769 45.100 -0.067 0.000 0.771 75 G HN 0.289 nan 8.290 nan 0.000 0.551 76 L N -0.042 121.134 121.223 -0.078 0.000 2.046 76 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 76 L C 2.870 179.704 176.870 -0.059 0.000 1.077 76 L CA 0.783 55.582 54.840 -0.068 0.000 0.747 76 L CB -0.354 41.649 42.059 -0.093 0.000 0.896 76 L HN 0.231 nan 8.230 nan 0.000 0.432 77 I N -0.633 119.895 120.570 -0.071 0.000 2.133 77 I HA -0.248 3.921 4.170 -0.001 0.000 0.238 77 I C 2.632 178.739 176.117 -0.017 0.000 1.074 77 I CA 1.440 62.713 61.300 -0.046 0.000 1.342 77 I CB -0.514 37.452 38.000 -0.056 0.000 1.053 77 I HN 0.166 nan 8.210 nan 0.000 0.404 78 V N 0.524 120.424 119.914 -0.023 0.000 2.324 78 V HA -0.313 3.807 4.120 -0.001 0.000 0.250 78 V C 1.920 178.039 176.094 0.043 0.000 1.060 78 V CA 2.655 64.960 62.300 0.008 0.000 1.042 78 V CB -0.972 30.840 31.823 -0.018 0.000 0.650 78 V HN 0.427 nan 8.190 nan 0.000 0.450 79 N N 1.469 120.170 118.700 0.001 0.000 2.135 79 N HA -0.109 4.631 4.740 -0.001 0.000 0.186 79 N C 2.062 177.609 175.510 0.063 0.000 1.027 79 N CA 1.965 55.021 53.050 0.010 0.000 0.849 79 N CB -0.385 38.085 38.487 -0.028 0.000 1.002 79 N HN 0.787 nan 8.380 nan 0.000 0.425 80 S N -0.239 115.480 115.700 0.032 0.000 2.406 80 S HA 0.071 4.540 4.470 -0.001 0.000 0.228 80 S C 1.917 176.543 174.600 0.043 0.000 1.020 80 S CA 0.802 59.017 58.200 0.024 0.000 0.965 80 S CB -0.251 62.940 63.200 -0.015 0.000 0.798 80 S HN 0.320 nan 8.310 nan 0.000 0.488 81 A N 0.500 123.355 122.820 0.059 0.000 2.132 81 A HA 0.413 4.733 4.320 -0.001 0.000 0.213 81 A C 0.570 178.201 177.584 0.078 0.000 1.154 81 A CA -0.399 51.672 52.037 0.057 0.000 0.753 81 A CB -0.551 18.476 19.000 0.044 0.000 0.826 81 A HN 0.546 nan 8.150 nan 0.000 0.469 82 F N 1.485 121.423 119.950 -0.020 0.000 2.518 82 F HA 0.314 4.841 4.527 -0.001 0.000 0.359 82 F C 1.488 177.281 175.800 -0.012 0.000 1.118 82 F CA 1.277 59.266 58.000 -0.017 0.000 1.287 82 F CB 1.148 40.136 39.000 -0.019 0.000 1.132 82 F HN 0.072 nan 8.300 nan 0.000 0.587 83 T N 0.606 114.585 114.554 -0.959 0.000 3.010 83 T HA 0.345 4.695 4.350 -0.001 0.000 0.253 83 T C 1.251 175.344 174.700 -1.011 0.000 0.939 83 T CA 0.522 62.192 62.100 -0.717 0.000 0.910 83 T CB 0.036 68.704 68.868 -0.335 0.000 1.226 83 T HN 1.435 nan 8.240 nan 0.000 0.508 84 G N 1.296 109.216 108.800 -1.468 0.000 2.213 84 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.236 84 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.236 84 G C 0.183 174.914 174.900 -0.283 0.000 0.991 84 G CA 0.125 44.783 45.100 -0.737 0.000 0.629 84 G HN 0.894 nan 8.290 nan 0.000 0.517 85 S N 2.263 117.800 115.700 -0.272 0.000 2.586 85 S HA 0.582 5.052 4.470 -0.001 0.000 0.274 85 S C -2.266 172.271 174.600 -0.104 0.000 1.281 85 S CA -0.927 57.190 58.200 -0.139 0.000 1.035 85 S CB 1.567 64.696 63.200 -0.119 0.000 0.962 85 S HN 0.231 nan 8.310 nan 0.000 0.512 86 P HA 0.259 nan 4.420 nan 0.000 0.263 86 P C 0.720 177.998 177.300 -0.036 0.000 1.195 86 P CA 0.752 63.833 63.100 -0.033 0.000 0.762 86 P CB 0.059 31.748 31.700 -0.018 0.000 0.799 87 G N 2.872 111.655 108.800 -0.029 0.000 2.148 87 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.157 87 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.157 87 G C 0.647 175.527 174.900 -0.034 0.000 1.012 87 G CA -0.275 44.809 45.100 -0.025 0.000 0.677 87 G HN 0.412 nan 8.290 nan 0.000 0.506 88 D N 0.646 121.019 120.400 -0.045 0.000 2.350 88 D HA 0.380 5.020 4.640 -0.001 0.000 0.216 88 D C 1.761 178.047 176.300 -0.023 0.000 0.968 88 D CA 2.404 56.377 54.000 -0.046 0.000 0.894 88 D CB 0.043 40.810 40.800 -0.053 0.000 0.909 88 D HN 1.681 nan 8.370 nan 0.000 0.520 89 G N -0.288 108.497 108.800 -0.026 0.000 2.592 89 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.684 89 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.684 89 G C -0.942 173.908 174.900 -0.084 0.000 1.291 89 G CA -0.822 44.248 45.100 -0.049 0.000 0.891 89 G HN 0.172 nan 8.290 nan 0.000 0.544 90 K N -1.021 119.266 120.400 -0.189 0.000 2.443 90 K HA 0.770 5.090 4.320 -0.001 0.000 0.251 90 K C -0.730 175.536 176.600 -0.556 0.000 0.972 90 K CA -0.835 55.251 56.287 -0.335 0.000 0.833 90 K CB 2.461 34.722 32.500 -0.398 0.000 1.317 90 K HN 0.479 nan 8.250 nan 0.000 0.441 91 I N 2.341 122.601 120.570 -0.517 0.000 2.418 91 I HA 0.385 4.555 4.170 -0.001 0.000 0.287 91 I C -1.151 174.735 176.117 -0.385 0.000 1.008 91 I CA -0.628 60.413 61.300 -0.430 0.000 1.104 91 I CB 0.957 38.845 38.000 -0.186 0.000 1.264 91 I HN 0.393 nan 8.210 nan 0.000 0.438 92 F N 6.018 125.967 119.950 -0.002 0.000 2.469 92 F HA 0.538 5.065 4.527 -0.000 0.000 0.332 92 F C -0.064 175.732 175.800 -0.006 0.000 1.103 92 F CA -1.153 56.845 58.000 -0.003 0.000 0.979 92 F CB 1.507 40.506 39.000 -0.001 0.000 1.137 92 F HN 0.108 nan 8.300 nan 0.000 0.463 93 I N 4.905 125.580 120.570 0.175 0.000 2.307 93 I HA 0.347 4.517 4.170 -0.001 0.000 0.289 93 I C -0.274 175.894 176.117 0.085 0.000 1.021 93 I CA -0.917 60.438 61.300 0.091 0.000 1.224 93 I CB 0.634 38.665 38.000 0.052 0.000 1.376 93 I HN 0.490 nan 8.210 nan 0.000 0.470 94 I N 8.563 129.176 120.570 0.070 0.000 2.406 94 I HA 0.359 4.528 4.170 -0.001 0.000 0.290 94 I C -2.156 173.980 176.117 0.033 0.000 0.999 94 I CA -1.891 59.437 61.300 0.048 0.000 1.124 94 I CB 2.095 40.124 38.000 0.049 0.000 1.289 94 I HN 0.320 nan 8.210 nan 0.000 0.441 95 P HA 0.077 nan 4.420 nan 0.000 0.268 95 P C -0.744 176.567 177.300 0.018 0.000 1.204 95 P CA -0.045 63.066 63.100 0.018 0.000 0.768 95 P CB 0.982 32.689 31.700 0.013 0.000 0.842 96 V N 4.295 124.221 119.914 0.019 0.000 2.407 96 V HA 0.116 4.235 4.120 -0.001 0.000 0.291 96 V C 1.375 177.479 176.094 0.017 0.000 1.018 96 V CA -0.134 62.178 62.300 0.019 0.000 0.842 96 V CB 1.155 32.993 31.823 0.024 0.000 0.996 96 V HN 0.528 nan 8.190 nan 0.000 0.426 97 E N 2.323 122.531 120.200 0.014 0.000 2.107 97 E HA -0.034 4.315 4.350 -0.001 0.000 0.191 97 E C 0.060 176.668 176.600 0.014 0.000 0.982 97 E CA 0.918 57.325 56.400 0.013 0.000 0.809 97 E CB 0.331 30.037 29.700 0.010 0.000 0.756 97 E HN 0.709 nan 8.360 nan 0.000 0.459 98 D N -1.327 119.082 120.400 0.015 0.000 2.706 98 D HA 0.216 4.855 4.640 -0.001 0.000 0.225 98 D C -1.703 174.608 176.300 0.018 0.000 1.241 98 D CA -0.460 53.549 54.000 0.016 0.000 0.784 98 D CB 2.072 42.880 40.800 0.013 0.000 1.521 98 D HN -0.245 nan 8.370 nan 0.000 0.461 99 V N 1.689 121.615 119.914 0.020 0.000 2.628 99 V HA 0.701 4.820 4.120 -0.001 0.000 0.306 99 V C -0.322 175.784 176.094 0.020 0.000 1.045 99 V CA -0.763 61.551 62.300 0.023 0.000 0.905 99 V CB 1.925 33.765 31.823 0.028 0.000 0.997 99 V HN 0.447 nan 8.190 nan 0.000 0.436 100 V N 3.972 123.898 119.914 0.020 0.000 2.483 100 V HA 0.502 4.622 4.120 -0.001 0.000 0.297 100 V C -0.088 176.018 176.094 0.020 0.000 1.027 100 V CA -0.793 61.517 62.300 0.018 0.000 0.855 100 V CB 1.680 33.512 31.823 0.015 0.000 0.995 100 V HN 0.868 nan 8.190 nan 0.000 0.424 101 R N 3.827 124.339 120.500 0.020 0.000 2.196 101 R HA 0.471 4.810 4.340 -0.001 0.000 0.340 101 R C 0.857 177.167 176.300 0.017 0.000 1.043 101 R CA -0.339 55.774 56.100 0.021 0.000 0.883 101 R CB 0.585 30.898 30.300 0.022 0.000 1.078 101 R HN 0.762 nan 8.270 nan 0.000 0.462 102 I N 3.264 123.843 120.570 0.016 0.000 2.151 102 I HA -0.341 3.829 4.170 -0.001 0.000 0.243 102 I C 2.433 178.557 176.117 0.011 0.000 1.080 102 I CA 1.406 62.714 61.300 0.013 0.000 1.339 102 I CB -0.297 37.711 38.000 0.013 0.000 1.039 102 I HN 0.685 nan 8.210 nan 0.000 0.409 103 R N 0.622 121.129 120.500 0.012 0.000 2.152 103 R HA -0.173 4.167 4.340 -0.001 0.000 0.232 103 R C 2.081 178.386 176.300 0.009 0.000 1.117 103 R CA 2.069 58.175 56.100 0.010 0.000 0.981 103 R CB -0.088 30.218 30.300 0.009 0.000 0.870 103 R HN 0.579 nan 8.270 nan 0.000 0.451 104 T N -5.660 108.900 114.554 0.010 0.000 2.959 104 T HA 0.223 4.573 4.350 -0.001 0.000 0.254 104 T C 1.182 175.888 174.700 0.009 0.000 1.003 104 T CA 0.486 62.591 62.100 0.009 0.000 0.950 104 T CB 0.929 69.803 68.868 0.010 0.000 1.090 104 T HN 0.303 nan 8.240 nan 0.000 0.503 105 G N 1.584 110.390 108.800 0.010 0.000 2.155 105 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.257 105 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.257 105 G C -0.187 174.719 174.900 0.011 0.000 0.983 105 G CA 0.322 45.428 45.100 0.010 0.000 0.676 105 G HN 0.696 nan 8.290 nan 0.000 0.528 106 E N -0.090 120.117 120.200 0.012 0.000 2.383 106 E HA 0.523 4.873 4.350 -0.001 0.000 0.264 106 E C 0.808 177.416 176.600 0.014 0.000 1.050 106 E CA 0.056 56.464 56.400 0.013 0.000 0.896 106 E CB 0.467 30.176 29.700 0.014 0.000 0.982 106 E HN 0.475 nan 8.360 nan 0.000 0.424 107 R N 0.473 120.981 120.500 0.014 0.000 2.808 107 R HA 0.625 4.965 4.340 -0.001 0.000 0.272 107 R C -0.084 176.226 176.300 0.015 0.000 0.995 107 R CA -0.359 55.750 56.100 0.015 0.000 0.917 107 R CB 2.087 32.395 30.300 0.013 0.000 1.217 107 R HN 0.780 nan 8.270 nan 0.000 0.471 108 G N 1.309 110.119 108.800 0.017 0.000 2.568 108 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.222 108 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.222 108 G C -0.256 174.656 174.900 0.021 0.000 1.321 108 G CA 0.067 45.177 45.100 0.017 0.000 0.893 108 G HN 0.607 nan 8.290 nan 0.000 0.569 109 D N 0.473 120.885 120.400 0.021 0.000 2.264 109 D HA 0.059 4.698 4.640 -0.001 0.000 0.208 109 D C 1.960 178.273 176.300 0.022 0.000 0.966 109 D CA 1.391 55.406 54.000 0.024 0.000 0.864 109 D CB -0.119 40.694 40.800 0.023 0.000 0.933 109 D HN 0.409 nan 8.370 nan 0.000 0.499 110 D N -0.081 120.330 120.400 0.018 0.000 2.144 110 D HA -0.128 4.512 4.640 -0.001 0.000 0.200 110 D C 2.119 178.430 176.300 0.019 0.000 0.978 110 D CA 1.205 55.215 54.000 0.016 0.000 0.833 110 D CB -0.469 40.339 40.800 0.013 0.000 0.961 110 D HN 0.237 nan 8.370 nan 0.000 0.470 111 S N 0.197 115.910 115.700 0.022 0.000 2.419 111 S HA -0.133 4.337 4.470 -0.001 0.000 0.235 111 S C 1.284 175.904 174.600 0.033 0.000 1.019 111 S CA 0.471 58.687 58.200 0.025 0.000 0.982 111 S CB -0.582 62.633 63.200 0.024 0.000 0.789 111 S HN 0.159 nan 8.310 nan 0.000 0.490 112 L N 0.000 121.245 121.223 0.037 0.000 2.949 112 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 112 L CA 0.000 54.869 54.840 0.048 0.000 0.813 112 L CB 0.000 42.093 42.059 0.056 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502