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 1rm6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKNILRLTLN GRAREDLVPD NMLLLDYLRE TVGLTGTKQG CDGGECGACT DATA SEQUENCE VLVDDRPRLA CSTLAHQVAG KKVETVESLA TQGTLSKLQA AFHEKLGTQC DATA SEQUENCE GFCTPGMIMA SEALLRKNPS PSRDEIKAAL AGNLCRCTGY VKIIKSVETA DATA SEQUENCE AAARLCE 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 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 K N 2.763 123.167 120.400 0.007 0.000 2.110 2 K HA 0.625 4.945 4.320 -0.000 0.000 0.263 2 K C -0.991 175.618 176.600 0.016 0.000 0.975 2 K CA -0.933 55.374 56.287 0.034 0.000 0.895 2 K CB 1.396 33.928 32.500 0.053 0.000 1.060 2 K HN 0.607 nan 8.250 nan 0.000 0.448 3 N N 1.197 119.930 118.700 0.054 0.000 2.416 3 N HA 0.367 5.107 4.740 -0.000 0.000 0.276 3 N C -0.736 174.890 175.510 0.192 0.000 1.261 3 N CA -0.647 52.428 53.050 0.042 0.000 0.790 3 N CB 1.656 40.059 38.487 -0.140 0.000 1.554 3 N HN 0.382 nan 8.380 nan 0.000 0.481 4 I N 1.514 122.162 120.570 0.130 0.000 2.618 4 I HA 0.030 4.200 4.170 -0.000 0.000 0.284 4 I C -0.105 176.091 176.117 0.131 0.000 1.146 4 I CA 0.004 61.368 61.300 0.107 0.000 1.425 4 I CB 0.354 38.387 38.000 0.054 0.000 1.383 4 I HN 0.197 nan 8.210 nan 0.000 0.562 5 L N 8.228 129.451 121.223 0.001 0.000 2.349 5 L HA 0.508 4.848 4.340 -0.000 0.000 0.278 5 L C -0.713 176.097 176.870 -0.100 0.000 0.996 5 L CA -0.237 54.513 54.840 -0.151 0.000 0.825 5 L CB 1.126 42.897 42.059 -0.481 0.000 1.243 5 L HN 0.482 nan 8.230 nan 0.000 0.412 6 R N 6.213 126.671 120.500 -0.069 0.000 2.494 6 R HA 0.907 5.247 4.340 -0.000 0.000 0.305 6 R C -1.212 175.057 176.300 -0.051 0.000 0.959 6 R CA -0.738 55.338 56.100 -0.040 0.000 0.864 6 R CB 1.831 32.122 30.300 -0.015 0.000 1.159 6 R HN 0.755 nan 8.270 nan 0.000 0.446 7 L N -2.330 118.873 121.223 -0.033 0.000 2.933 7 L HA 0.643 4.983 4.340 -0.000 0.000 0.271 7 L C -1.078 175.792 176.870 -0.001 0.000 1.071 7 L CA -1.005 53.818 54.840 -0.028 0.000 0.938 7 L CB 2.336 44.364 42.059 -0.052 0.000 1.534 7 L HN 0.287 nan 8.230 nan 0.000 0.396 8 T N 2.336 116.890 114.554 0.001 0.000 2.779 8 T HA 0.711 5.061 4.350 -0.000 0.000 0.280 8 T C -1.088 173.622 174.700 0.018 0.000 0.987 8 T CA -0.184 61.921 62.100 0.009 0.000 0.966 8 T CB 1.338 70.208 68.868 0.003 0.000 0.933 8 T HN 0.561 nan 8.240 nan 0.000 0.442 9 L N 4.633 125.872 121.223 0.026 0.000 2.376 9 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 9 L C -0.194 176.683 176.870 0.011 0.000 0.987 9 L CA -0.156 54.703 54.840 0.031 0.000 0.828 9 L CB 0.817 42.915 42.059 0.064 0.000 1.249 9 L HN 0.573 nan 8.230 nan 0.000 0.409 10 N N 4.255 122.957 118.700 0.003 0.000 2.716 10 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 10 N C 1.003 176.509 175.510 -0.006 0.000 1.033 10 N CA 1.458 54.504 53.050 -0.007 0.000 0.727 10 N CB -1.274 37.204 38.487 -0.014 0.000 0.950 10 N HN 1.258 nan 8.380 nan 0.000 0.541 11 G N -1.596 107.203 108.800 -0.002 0.000 2.184 11 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.264 11 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.264 11 G C 0.160 175.060 174.900 -0.000 0.000 0.975 11 G CA 0.700 45.798 45.100 -0.002 0.000 0.642 11 G HN 0.608 nan 8.290 nan 0.000 0.536 12 R N 0.166 120.667 120.500 0.002 0.000 2.637 12 R HA 0.702 5.042 4.340 -0.000 0.000 0.291 12 R C 0.415 176.721 176.300 0.010 0.000 0.963 12 R CA -0.070 56.032 56.100 0.004 0.000 0.901 12 R CB 1.616 31.917 30.300 0.001 0.000 1.160 12 R HN 0.501 nan 8.270 nan 0.000 0.457 13 A N 3.279 126.104 122.820 0.009 0.000 2.450 13 A HA 0.287 4.607 4.320 -0.000 0.000 0.255 13 A C -0.271 177.325 177.584 0.020 0.000 1.096 13 A CA -0.076 51.968 52.037 0.012 0.000 0.778 13 A CB 0.277 19.282 19.000 0.008 0.000 1.031 13 A HN 0.467 nan 8.150 nan 0.000 0.494 14 R N 1.474 121.991 120.500 0.029 0.000 2.711 14 R HA 0.552 4.892 4.340 -0.000 0.000 0.284 14 R C -0.798 175.522 176.300 0.033 0.000 0.968 14 R CA -0.451 55.678 56.100 0.048 0.000 0.924 14 R CB 1.754 32.115 30.300 0.101 0.000 1.162 14 R HN 0.890 nan 8.270 nan 0.000 0.465 15 E N 2.164 122.387 120.200 0.037 0.000 2.642 15 E HA 0.202 4.552 4.350 -0.000 0.000 0.284 15 E C -1.410 175.213 176.600 0.038 0.000 1.039 15 E CA -0.255 56.160 56.400 0.024 0.000 0.777 15 E CB 0.790 30.501 29.700 0.018 0.000 1.473 15 E HN 0.418 nan 8.360 nan 0.000 0.388 16 D N 2.455 122.881 120.400 0.043 0.000 2.490 16 D HA 0.278 4.918 4.640 -0.000 0.000 0.232 16 D C -0.846 175.486 176.300 0.053 0.000 1.053 16 D CA -0.705 53.336 54.000 0.069 0.000 0.914 16 D CB 2.110 43.003 40.800 0.155 0.000 1.431 16 D HN 0.269 nan 8.370 nan 0.000 0.483 17 L N 1.591 122.854 121.223 0.066 0.000 2.257 17 L HA 0.330 4.670 4.340 -0.000 0.000 0.290 17 L C -0.986 175.941 176.870 0.094 0.000 1.044 17 L CA -0.345 54.539 54.840 0.074 0.000 0.810 17 L CB 0.897 42.991 42.059 0.058 0.000 1.193 17 L HN 0.111 nan 8.230 nan 0.000 0.425 18 V N 7.001 126.992 119.914 0.127 0.000 2.656 18 V HA 0.495 4.615 4.120 -0.000 0.000 0.307 18 V C -2.234 174.004 176.094 0.240 0.000 1.051 18 V CA -1.853 60.532 62.300 0.141 0.000 0.893 18 V CB 2.010 33.799 31.823 -0.057 0.000 0.999 18 V HN 0.628 nan 8.190 nan 0.000 0.426 19 P HA 0.081 nan 4.420 nan 0.000 0.266 19 P C 0.124 177.518 177.300 0.155 0.000 1.195 19 P CA 0.165 63.336 63.100 0.117 0.000 0.768 19 P CB 0.600 32.349 31.700 0.082 0.000 0.838 20 D N 1.730 122.148 120.400 0.030 0.000 2.221 20 D HA -0.149 4.491 4.640 -0.000 0.000 0.204 20 D C 1.237 177.564 176.300 0.045 0.000 0.982 20 D CA 1.366 55.334 54.000 -0.053 0.000 0.857 20 D CB -0.394 40.326 40.800 -0.133 0.000 0.934 20 D HN 0.471 nan 8.370 nan 0.000 0.475 21 N N 0.005 118.733 118.700 0.046 0.000 2.314 21 N HA -0.057 4.683 4.740 -0.000 0.000 0.200 21 N C 0.237 175.782 175.510 0.058 0.000 1.135 21 N CA -0.133 52.942 53.050 0.043 0.000 0.835 21 N CB -0.428 38.075 38.487 0.026 0.000 0.989 21 N HN 0.176 nan 8.380 nan 0.000 0.478 22 M N 1.294 120.945 119.600 0.085 0.000 2.185 22 M HA 0.240 4.720 4.480 -0.000 0.000 0.357 22 M C -0.576 175.763 176.300 0.064 0.000 1.260 22 M CA -0.515 54.833 55.300 0.079 0.000 1.124 22 M CB 0.824 33.483 32.600 0.098 0.000 1.600 22 M HN -0.014 nan 8.290 nan 0.000 0.467 23 L N 4.542 125.801 121.223 0.060 0.000 2.417 23 L HA 0.041 4.381 4.340 -0.000 0.000 0.268 23 L C 1.129 178.040 176.870 0.068 0.000 1.158 23 L CA -0.582 54.288 54.840 0.050 0.000 0.819 23 L CB 0.710 42.796 42.059 0.045 0.000 1.112 23 L HN 0.820 nan 8.230 nan 0.000 0.458 24 L N 2.696 123.948 121.223 0.049 0.000 2.079 24 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 24 L C 1.995 178.936 176.870 0.118 0.000 1.081 24 L CA 1.724 56.611 54.840 0.078 0.000 0.752 24 L CB -0.509 41.571 42.059 0.036 0.000 0.896 24 L HN 0.651 nan 8.230 nan 0.000 0.433 25 L N -0.445 120.819 121.223 0.069 0.000 2.012 25 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 25 L C 1.992 178.892 176.870 0.050 0.000 1.073 25 L CA 2.115 56.984 54.840 0.048 0.000 0.748 25 L CB -0.978 41.100 42.059 0.033 0.000 0.891 25 L HN 0.327 nan 8.230 nan 0.000 0.431 26 D N -1.811 118.628 120.400 0.066 0.000 2.183 26 D HA -0.209 4.431 4.640 -0.000 0.000 0.203 26 D C 1.956 178.297 176.300 0.069 0.000 0.969 26 D CA 1.382 55.415 54.000 0.056 0.000 0.842 26 D CB -0.299 40.536 40.800 0.059 0.000 0.957 26 D HN 0.518 nan 8.370 nan 0.000 0.484 27 Y N 1.658 121.949 120.300 -0.014 0.000 2.145 27 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 27 Y C 2.092 177.977 175.900 -0.025 0.000 1.145 27 Y CA 1.348 59.434 58.100 -0.024 0.000 1.148 27 Y CB -0.480 37.956 38.460 -0.041 0.000 0.981 27 Y HN -0.115 nan 8.280 nan 0.000 0.507 28 L N -0.098 121.074 121.223 -0.085 0.000 1.994 28 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 28 L C 2.675 179.443 176.870 -0.169 0.000 1.071 28 L CA 1.848 56.580 54.840 -0.180 0.000 0.745 28 L CB -0.569 41.471 42.059 -0.032 0.000 0.892 28 L HN 0.118 nan 8.230 nan 0.000 0.431 29 R N -0.287 120.160 120.500 -0.088 0.000 2.073 29 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 29 R C 2.088 178.341 176.300 -0.078 0.000 1.120 29 R CA 1.326 57.384 56.100 -0.071 0.000 0.967 29 R CB -0.097 30.184 30.300 -0.032 0.000 0.862 29 R HN 0.486 nan 8.270 nan 0.000 0.436 30 E N -0.968 119.186 120.200 -0.077 0.000 2.206 30 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 30 E C 1.737 178.280 176.600 -0.096 0.000 0.935 30 E CA 0.809 57.172 56.400 -0.063 0.000 0.875 30 E CB 0.324 30.010 29.700 -0.024 0.000 0.841 30 E HN 0.145 nan 8.360 nan 0.000 0.477 31 T N 0.885 115.345 114.554 -0.157 0.000 2.809 31 T HA -0.055 4.295 4.350 -0.000 0.000 0.260 31 T C 2.047 176.595 174.700 -0.253 0.000 1.039 31 T CA 0.936 62.922 62.100 -0.189 0.000 1.141 31 T CB 0.061 68.800 68.868 -0.215 0.000 0.869 31 T HN -0.057 nan 8.240 nan 0.000 0.437 32 V N 0.157 119.842 119.914 -0.382 0.000 2.878 32 V HA 0.325 4.445 4.120 -0.000 0.000 0.250 32 V C 2.040 178.031 176.094 -0.171 0.000 1.075 32 V CA 0.858 62.982 62.300 -0.293 0.000 1.096 32 V CB -0.664 30.932 31.823 -0.378 0.000 0.724 32 V HN 0.684 nan 8.190 nan 0.000 0.467 33 G N 0.682 109.392 108.800 -0.150 0.000 2.132 33 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.234 33 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.234 33 G C 0.044 174.893 174.900 -0.085 0.000 0.989 33 G CA -0.010 45.032 45.100 -0.096 0.000 0.676 33 G HN 0.442 nan 8.290 nan 0.000 0.522 34 L N 2.199 123.361 121.223 -0.101 0.000 2.334 34 L HA 0.357 4.697 4.340 -0.000 0.000 0.286 34 L C 1.860 178.686 176.870 -0.073 0.000 1.108 34 L CA 0.275 55.066 54.840 -0.082 0.000 0.875 34 L CB 0.786 42.792 42.059 -0.087 0.000 1.246 34 L HN 0.348 nan 8.230 nan 0.000 0.439 35 T N -2.695 111.822 114.554 -0.062 0.000 3.129 35 T HA 0.007 4.357 4.350 -0.000 0.000 0.251 35 T C 1.752 176.406 174.700 -0.076 0.000 1.117 35 T CA 0.391 62.458 62.100 -0.056 0.000 1.034 35 T CB 0.335 69.182 68.868 -0.035 0.000 0.968 35 T HN 0.613 nan 8.240 nan 0.000 0.526 36 G N 1.756 110.504 108.800 -0.086 0.000 2.422 36 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.218 36 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.218 36 G C 0.758 175.569 174.900 -0.149 0.000 1.146 36 G CA 0.445 45.477 45.100 -0.113 0.000 0.769 36 G HN 0.531 nan 8.290 nan 0.000 0.547 37 T N 2.492 116.975 114.554 -0.119 0.000 2.799 37 T HA 0.377 4.727 4.350 -0.000 0.000 0.296 37 T C 0.059 174.677 174.700 -0.137 0.000 0.947 37 T CA 0.013 62.042 62.100 -0.119 0.000 1.141 37 T CB 1.166 69.991 68.868 -0.071 0.000 0.891 37 T HN 0.004 nan 8.240 nan 0.000 0.533 38 K N 2.639 122.916 120.400 -0.204 0.000 2.185 38 K HA 0.411 4.731 4.320 -0.000 0.000 0.240 38 K C -0.175 176.391 176.600 -0.057 0.000 0.983 38 K CA -0.834 55.315 56.287 -0.230 0.000 0.873 38 K CB 1.554 33.609 32.500 -0.742 0.000 1.118 38 K HN 0.567 nan 8.250 nan 0.000 0.441 39 Q N 0.073 119.927 119.800 0.092 0.000 2.341 39 Q HA 0.434 4.774 4.340 -0.000 0.000 0.268 39 Q C 0.063 176.222 176.000 0.265 0.000 1.013 39 Q CA -0.338 55.547 55.803 0.136 0.000 0.798 39 Q CB 1.048 29.850 28.738 0.107 0.000 1.253 39 Q HN 0.867 nan 8.270 nan 0.000 0.457 40 G N 2.132 111.064 108.800 0.221 0.000 3.062 40 G HA2 0.186 4.146 3.960 -0.000 0.000 0.228 40 G HA3 0.186 4.146 3.960 -0.000 0.000 0.228 40 G C 0.081 175.051 174.900 0.116 0.000 1.094 40 G CA 0.552 45.794 45.100 0.236 0.000 0.782 40 G HN 0.747 nan 8.290 nan 0.000 0.541 41 C N -2.257 117.096 119.300 0.088 0.000 3.316 41 C HA 0.662 5.122 4.460 -0.000 0.000 0.360 41 C C -0.232 174.786 174.990 0.047 0.000 1.560 41 C CA -0.671 58.381 59.018 0.058 0.000 1.229 41 C CB 1.391 29.163 27.740 0.054 0.000 1.823 41 C HN -0.018 nan 8.230 nan 0.000 0.440 42 D N 0.514 120.936 120.400 0.035 0.000 2.340 42 D HA 0.417 5.057 4.640 -0.000 0.000 0.217 42 D C 0.749 177.066 176.300 0.028 0.000 1.081 42 D CA 1.430 55.448 54.000 0.030 0.000 0.842 42 D CB 0.534 41.348 40.800 0.023 0.000 0.934 42 D HN 1.351 nan 8.370 nan 0.000 0.511 43 G N -0.732 108.087 108.800 0.031 0.000 2.046 43 G HA2 0.361 4.321 3.960 -0.000 0.000 0.180 43 G HA3 0.361 4.321 3.960 -0.000 0.000 0.180 43 G C 0.639 175.555 174.900 0.026 0.000 1.990 43 G CA -0.077 45.039 45.100 0.027 0.000 0.997 43 G HN 0.258 nan 8.290 nan 0.000 0.592 44 G N 0.743 109.560 108.800 0.028 0.000 2.155 44 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 44 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 44 G C 0.723 175.640 174.900 0.028 0.000 0.983 44 G CA 1.180 46.295 45.100 0.026 0.000 0.676 44 G HN 0.874 nan 8.290 nan 0.000 0.528 45 E N -1.182 119.039 120.200 0.034 0.000 2.415 45 E HA 0.198 4.548 4.350 -0.000 0.000 0.197 45 E C 2.293 178.922 176.600 0.048 0.000 1.007 45 E CA 0.826 57.249 56.400 0.037 0.000 0.890 45 E CB 0.131 29.852 29.700 0.037 0.000 0.891 45 E HN 0.946 nan 8.360 nan 0.000 0.496 46 C N -2.736 116.597 119.300 0.055 0.000 3.545 46 C HA 0.610 5.070 4.460 -0.000 0.000 0.368 46 C C 1.801 176.833 174.990 0.070 0.000 1.400 46 C CA 0.220 59.281 59.018 0.071 0.000 1.848 46 C CB 0.072 27.865 27.740 0.087 0.000 2.576 46 C HN 0.431 nan 8.230 nan 0.000 0.683 47 G N 1.208 110.038 108.800 0.050 0.000 2.184 47 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.264 47 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.264 47 G C 1.242 176.155 174.900 0.021 0.000 0.975 47 G CA 0.824 45.946 45.100 0.036 0.000 0.642 47 G HN 1.562 nan 8.290 nan 0.000 0.536 48 A N -0.118 122.719 122.820 0.028 0.000 2.125 48 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 48 A C 2.437 179.982 177.584 -0.065 0.000 1.156 48 A CA 2.346 54.371 52.037 -0.020 0.000 0.671 48 A CB -0.852 18.158 19.000 0.015 0.000 0.794 48 A HN 1.805 nan 8.150 nan 0.000 0.459 49 C N -1.806 117.478 119.300 -0.028 0.000 2.614 49 C HA 0.358 4.818 4.460 -0.000 0.000 0.299 49 C C 0.768 175.741 174.990 -0.028 0.000 1.293 49 C CA -0.507 58.491 59.018 -0.033 0.000 1.713 49 C CB -2.160 25.577 27.740 -0.005 0.000 1.890 49 C HN 0.311 nan 8.230 nan 0.000 0.602 50 T N 2.889 117.426 114.554 -0.030 0.000 2.853 50 T HA 0.421 4.771 4.350 -0.000 0.000 0.298 50 T C 0.381 175.061 174.700 -0.033 0.000 0.978 50 T CA 0.636 62.722 62.100 -0.023 0.000 1.152 50 T CB 0.685 69.541 68.868 -0.019 0.000 0.914 50 T HN 0.821 nan 8.240 nan 0.000 0.539 51 V N 1.806 121.707 119.914 -0.022 0.000 3.158 51 V HA 0.735 4.855 4.120 -0.000 0.000 0.311 51 V C -0.840 175.245 176.094 -0.016 0.000 1.181 51 V CA -1.393 60.894 62.300 -0.023 0.000 1.054 51 V CB 1.733 33.548 31.823 -0.013 0.000 1.085 51 V HN 0.709 nan 8.190 nan 0.000 0.446 52 L N 1.269 122.483 121.223 -0.015 0.000 2.317 52 L HA 0.755 5.095 4.340 -0.000 0.000 0.281 52 L C -0.965 175.901 176.870 -0.007 0.000 1.024 52 L CA -0.829 54.005 54.840 -0.011 0.000 0.810 52 L CB 1.863 43.915 42.059 -0.012 0.000 1.240 52 L HN 0.519 nan 8.230 nan 0.000 0.427 53 V N 1.854 121.764 119.914 -0.006 0.000 2.447 53 V HA 0.223 4.343 4.120 -0.000 0.000 0.292 53 V C -0.627 175.463 176.094 -0.006 0.000 1.021 53 V CA -0.576 61.720 62.300 -0.006 0.000 0.850 53 V CB 1.390 33.209 31.823 -0.007 0.000 1.005 53 V HN 0.812 nan 8.190 nan 0.000 0.426 54 D N 3.935 124.332 120.400 -0.006 0.000 2.689 54 D HA -0.186 4.454 4.640 -0.000 0.000 0.237 54 D C 0.697 176.995 176.300 -0.003 0.000 1.148 54 D CA 1.448 55.445 54.000 -0.005 0.000 0.656 54 D CB -0.625 40.172 40.800 -0.005 0.000 1.050 54 D HN 0.946 nan 8.370 nan 0.000 0.426 55 D N -2.657 117.741 120.400 -0.004 0.000 2.946 55 D HA -0.211 4.429 4.640 -0.000 0.000 0.202 55 D C 0.315 176.613 176.300 -0.002 0.000 1.068 55 D CA 1.059 55.057 54.000 -0.003 0.000 1.011 55 D CB -0.281 40.518 40.800 -0.001 0.000 1.105 55 D HN 0.378 nan 8.370 nan 0.000 0.425 56 R N 0.514 121.013 120.500 -0.003 0.000 2.668 56 R HA 0.499 4.839 4.340 -0.000 0.000 0.279 56 R C -2.227 174.071 176.300 -0.003 0.000 0.976 56 R CA -1.687 54.412 56.100 -0.002 0.000 0.978 56 R CB 0.688 30.987 30.300 -0.001 0.000 1.133 56 R HN 0.041 nan 8.270 nan 0.000 0.484 57 P HA 0.262 nan 4.420 nan 0.000 0.274 57 P C -0.629 176.670 177.300 -0.002 0.000 1.231 57 P CA -0.378 62.720 63.100 -0.003 0.000 0.790 57 P CB 0.993 32.692 31.700 -0.001 0.000 0.951 58 R N 1.938 122.436 120.500 -0.003 0.000 2.626 58 R HA 0.470 4.810 4.340 -0.000 0.000 0.274 58 R C -1.204 175.096 176.300 0.001 0.000 1.031 58 R CA -0.715 55.385 56.100 -0.000 0.000 0.898 58 R CB 0.754 31.053 30.300 -0.001 0.000 1.222 58 R HN 0.349 nan 8.270 nan 0.000 0.455 59 L N 4.438 125.664 121.223 0.004 0.000 2.283 59 L HA 0.360 4.700 4.340 -0.000 0.000 0.287 59 L C 1.188 178.064 176.870 0.009 0.000 1.073 59 L CA -0.184 54.660 54.840 0.007 0.000 0.822 59 L CB 1.469 43.535 42.059 0.012 0.000 1.186 59 L HN 0.957 nan 8.230 nan 0.000 0.436 60 A N 2.635 125.460 122.820 0.008 0.000 2.019 60 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 60 A C 2.174 179.772 177.584 0.022 0.000 1.164 60 A CA 1.696 53.742 52.037 0.016 0.000 0.644 60 A CB -0.685 18.325 19.000 0.017 0.000 0.805 60 A HN 0.975 nan 8.150 nan 0.000 0.449 61 C N -2.295 117.018 119.300 0.021 0.000 2.500 61 C HA 0.241 4.701 4.460 -0.000 0.000 0.273 61 C C 1.594 176.599 174.990 0.024 0.000 1.428 61 C CA 0.674 59.708 59.018 0.026 0.000 1.766 61 C CB -1.087 26.670 27.740 0.028 0.000 1.817 61 C HN 0.332 nan 8.230 nan 0.000 0.543 62 S N 0.475 116.187 115.700 0.020 0.000 2.711 62 S HA 0.278 4.748 4.470 -0.000 0.000 0.247 62 S C -0.222 174.387 174.600 0.014 0.000 1.079 62 S CA -0.044 58.166 58.200 0.017 0.000 1.050 62 S CB 0.248 63.458 63.200 0.016 0.000 0.885 62 S HN 0.736 nan 8.310 nan 0.000 0.498 63 T N 1.897 116.460 114.554 0.015 0.000 2.921 63 T HA 0.456 4.806 4.350 -0.000 0.000 0.297 63 T C -0.478 174.229 174.700 0.011 0.000 1.013 63 T CA -0.524 61.582 62.100 0.010 0.000 0.990 63 T CB 1.432 70.302 68.868 0.005 0.000 1.023 63 T HN 0.124 nan 8.240 nan 0.000 0.447 64 L N 2.275 123.505 121.223 0.011 0.000 2.371 64 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 64 L C 1.874 178.733 176.870 -0.018 0.000 1.124 64 L CA -0.571 54.279 54.840 0.017 0.000 0.816 64 L CB 0.676 42.758 42.059 0.038 0.000 1.129 64 L HN 0.918 nan 8.230 nan 0.000 0.448 65 A N 2.068 124.854 122.820 -0.057 0.000 1.917 65 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 65 A C 1.998 179.414 177.584 -0.281 0.000 1.182 65 A CA 1.492 53.396 52.037 -0.221 0.000 0.633 65 A CB -0.715 18.067 19.000 -0.363 0.000 0.819 65 A HN 0.860 nan 8.150 nan 0.000 0.448 66 H N -0.465 118.529 119.070 -0.127 0.000 2.521 66 H HA -0.052 4.504 4.556 -0.000 0.000 0.286 66 H C 1.770 177.051 175.328 -0.078 0.000 1.034 66 H CA 1.492 57.476 56.048 -0.106 0.000 1.278 66 H CB 0.025 29.742 29.762 -0.074 0.000 1.386 66 H HN 0.708 nan 8.280 nan 0.000 0.567 67 Q N 0.583 120.392 119.800 0.015 0.000 2.435 67 Q HA -0.025 4.315 4.340 -0.000 0.000 0.207 67 Q C 1.780 177.765 176.000 -0.026 0.000 0.956 67 Q CA 0.691 56.495 55.803 0.003 0.000 0.917 67 Q CB 0.403 29.143 28.738 0.003 0.000 0.997 67 Q HN 0.301 nan 8.270 nan 0.000 0.497 68 V N -3.076 116.798 119.914 -0.065 0.000 3.342 68 V HA 0.459 4.579 4.120 -0.000 0.000 0.322 68 V C 0.555 176.603 176.094 -0.076 0.000 1.370 68 V CA -0.370 61.890 62.300 -0.066 0.000 1.170 68 V CB -0.534 31.246 31.823 -0.072 0.000 1.101 68 V HN 0.082 nan 8.190 nan 0.000 0.442 69 A N 0.939 123.716 122.820 -0.072 0.000 2.546 69 A HA 0.468 4.788 4.320 -0.000 0.000 0.243 69 A C 1.715 179.278 177.584 -0.035 0.000 1.063 69 A CA 0.872 52.873 52.037 -0.061 0.000 0.757 69 A CB -0.784 18.204 19.000 -0.019 0.000 0.991 69 A HN 2.093 nan 8.150 nan 0.000 0.503 70 G N 1.811 110.591 108.800 -0.034 0.000 2.168 70 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.263 70 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.263 70 G C 0.263 175.152 174.900 -0.018 0.000 0.977 70 G CA 1.049 46.137 45.100 -0.020 0.000 0.659 70 G HN 0.887 nan 8.290 nan 0.000 0.533 71 K N -0.422 119.964 120.400 -0.023 0.000 2.245 71 K HA 0.562 4.882 4.320 -0.000 0.000 0.234 71 K C 0.056 176.648 176.600 -0.013 0.000 1.021 71 K CA -0.891 55.386 56.287 -0.017 0.000 0.898 71 K CB 1.427 33.916 32.500 -0.019 0.000 1.163 71 K HN 0.081 nan 8.250 nan 0.000 0.459 72 K N 1.808 122.203 120.400 -0.008 0.000 2.264 72 K HA 0.230 4.550 4.320 -0.000 0.000 0.277 72 K C -1.201 175.397 176.600 -0.003 0.000 1.067 72 K CA -0.396 55.888 56.287 -0.004 0.000 0.900 72 K CB 0.747 33.245 32.500 -0.004 0.000 1.124 72 K HN 0.265 nan 8.250 nan 0.000 0.469 73 V N 4.173 124.089 119.914 0.003 0.000 2.513 73 V HA 0.364 4.484 4.120 -0.000 0.000 0.299 73 V C -0.612 175.485 176.094 0.005 0.000 1.035 73 V CA -0.733 61.572 62.300 0.007 0.000 0.889 73 V CB 1.623 33.459 31.823 0.022 0.000 0.988 73 V HN 0.833 nan 8.190 nan 0.000 0.440 74 E N 1.860 122.059 120.200 -0.002 0.000 2.272 74 E HA 0.617 4.967 4.350 -0.000 0.000 0.269 74 E C -0.653 175.935 176.600 -0.019 0.000 0.877 74 E CA -0.616 55.777 56.400 -0.011 0.000 0.755 74 E CB 2.584 32.275 29.700 -0.015 0.000 1.192 74 E HN 0.864 nan 8.360 nan 0.000 0.422 75 T N -1.967 112.570 114.554 -0.027 0.000 2.905 75 T HA 0.244 4.594 4.350 -0.000 0.000 0.283 75 T C 0.930 175.597 174.700 -0.055 0.000 1.031 75 T CA -0.702 61.373 62.100 -0.041 0.000 1.002 75 T CB 1.241 70.084 68.868 -0.043 0.000 1.200 75 T HN 0.209 nan 8.240 nan 0.000 0.560 76 V N 0.711 120.581 119.914 -0.073 0.000 2.490 76 V HA -0.107 4.013 4.120 -0.000 0.000 0.250 76 V C 2.274 178.326 176.094 -0.071 0.000 1.061 76 V CA 2.237 64.485 62.300 -0.086 0.000 1.064 76 V CB -1.125 30.630 31.823 -0.113 0.000 0.670 76 V HN 0.939 nan 8.190 nan 0.000 0.461 77 E N 0.559 120.721 120.200 -0.063 0.000 2.333 77 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 77 E C 2.198 178.772 176.600 -0.043 0.000 1.007 77 E CA 1.284 57.652 56.400 -0.053 0.000 0.845 77 E CB -0.230 29.439 29.700 -0.051 0.000 0.766 77 E HN 0.843 nan 8.360 nan 0.000 0.507 78 S N -0.353 115.323 115.700 -0.040 0.000 2.528 78 S HA 0.059 4.529 4.470 -0.000 0.000 0.219 78 S C 1.760 176.343 174.600 -0.029 0.000 0.985 78 S CA 0.037 58.219 58.200 -0.030 0.000 0.914 78 S CB -0.083 63.102 63.200 -0.025 0.000 0.776 78 S HN 0.179 nan 8.310 nan 0.000 0.526 79 L N 1.175 122.376 121.223 -0.036 0.000 2.156 79 L HA 0.224 4.564 4.340 -0.000 0.000 0.208 79 L C 1.749 178.605 176.870 -0.023 0.000 1.095 79 L CA 0.532 55.354 54.840 -0.031 0.000 0.770 79 L CB -0.837 41.197 42.059 -0.042 0.000 0.914 79 L HN 0.398 nan 8.230 nan 0.000 0.439 80 A N -0.124 122.681 122.820 -0.026 0.000 2.332 80 A HA 0.354 4.674 4.320 -0.000 0.000 0.258 80 A C 0.060 177.635 177.584 -0.015 0.000 1.087 80 A CA -0.021 52.004 52.037 -0.019 0.000 0.802 80 A CB 0.207 19.192 19.000 -0.025 0.000 1.042 80 A HN 0.124 nan 8.150 nan 0.000 0.489 81 T N 3.092 117.640 114.554 -0.010 0.000 2.801 81 T HA 0.428 4.778 4.350 -0.000 0.000 0.306 81 T C 0.135 174.829 174.700 -0.009 0.000 1.020 81 T CA -0.278 61.817 62.100 -0.008 0.000 0.948 81 T CB 0.541 69.406 68.868 -0.004 0.000 0.962 81 T HN 0.731 nan 8.240 nan 0.000 0.465 82 Q N 1.967 121.760 119.800 -0.012 0.000 1.802 82 Q HA -0.216 4.124 4.340 -0.000 0.000 0.387 82 Q C 1.781 177.772 176.000 -0.015 0.000 0.822 82 Q CA 2.067 57.863 55.803 -0.013 0.000 0.840 82 Q CB -1.747 26.985 28.738 -0.010 0.000 3.553 82 Q HN 0.823 nan 8.270 nan 0.000 0.735 83 G N -0.122 108.670 108.800 -0.014 0.000 2.985 83 G HA2 0.164 4.124 3.960 -0.000 0.000 0.209 83 G HA3 0.164 4.124 3.960 -0.000 0.000 0.209 83 G C 0.019 174.910 174.900 -0.014 0.000 1.165 83 G CA 0.766 45.856 45.100 -0.017 0.000 0.776 83 G HN 0.271 nan 8.290 nan 0.000 0.541 84 T N 2.181 116.730 114.554 -0.009 0.000 2.761 84 T HA 0.385 4.735 4.350 -0.000 0.000 0.296 84 T C 0.545 175.244 174.700 -0.002 0.000 0.934 84 T CA -0.291 61.808 62.100 -0.002 0.000 1.091 84 T CB 1.305 70.174 68.868 0.002 0.000 0.896 84 T HN -0.005 nan 8.240 nan 0.000 0.515 85 L N 3.086 124.310 121.223 0.003 0.000 2.467 85 L HA 0.235 4.575 4.340 -0.000 0.000 0.270 85 L C 1.383 178.262 176.870 0.016 0.000 1.205 85 L CA -0.574 54.270 54.840 0.007 0.000 0.828 85 L CB 0.280 42.352 42.059 0.021 0.000 1.101 85 L HN 0.717 nan 8.230 nan 0.000 0.479 86 S N 1.361 117.069 115.700 0.014 0.000 2.624 86 S HA 0.161 4.631 4.470 -0.000 0.000 0.263 86 S C 0.803 175.427 174.600 0.040 0.000 1.287 86 S CA -0.646 57.566 58.200 0.020 0.000 0.990 86 S CB 1.124 64.330 63.200 0.011 0.000 0.950 86 S HN 0.594 nan 8.310 nan 0.000 0.561 87 K N -0.332 120.093 120.400 0.042 0.000 2.097 87 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 87 K C 1.895 178.546 176.600 0.086 0.000 1.049 87 K CA 1.184 57.505 56.287 0.056 0.000 0.933 87 K CB -0.515 32.011 32.500 0.044 0.000 0.717 87 K HN 0.507 nan 8.250 nan 0.000 0.442 88 L N 1.767 123.044 121.223 0.090 0.000 2.017 88 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 88 L C 2.086 179.077 176.870 0.202 0.000 1.073 88 L CA 1.719 56.650 54.840 0.151 0.000 0.745 88 L CB -0.365 41.757 42.059 0.105 0.000 0.894 88 L HN 0.155 nan 8.230 nan 0.000 0.432 89 Q N -0.700 119.160 119.800 0.100 0.000 2.084 89 Q HA -0.168 4.171 4.340 -0.000 0.000 0.202 89 Q C 2.258 178.362 176.000 0.173 0.000 0.978 89 Q CA 1.654 57.511 55.803 0.090 0.000 0.844 89 Q CB -0.401 28.348 28.738 0.017 0.000 0.898 89 Q HN 0.690 nan 8.270 nan 0.000 0.426 90 A N 1.017 123.923 122.820 0.143 0.000 1.933 90 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 90 A C 2.268 179.954 177.584 0.170 0.000 1.175 90 A CA 1.564 53.699 52.037 0.163 0.000 0.628 90 A CB -0.705 18.360 19.000 0.109 0.000 0.814 90 A HN 0.400 nan 8.150 nan 0.000 0.444 91 A N -1.297 121.620 122.820 0.161 0.000 1.898 91 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 91 A C 1.931 179.583 177.584 0.112 0.000 1.181 91 A CA 1.379 53.480 52.037 0.107 0.000 0.620 91 A CB -0.698 18.352 19.000 0.084 0.000 0.819 91 A HN 0.435 nan 8.150 nan 0.000 0.442 92 F N -0.581 119.402 119.950 0.056 0.000 2.171 92 F HA -0.150 4.377 4.527 0.000 0.000 0.300 92 F C 2.333 178.188 175.800 0.092 0.000 1.090 92 F CA 1.901 59.938 58.000 0.061 0.000 1.293 92 F CB -0.521 38.513 39.000 0.056 0.000 1.013 92 F HN 0.521 nan 8.300 nan 0.000 0.486 93 H N 0.166 119.347 119.070 0.186 0.000 2.299 93 H HA -0.084 4.472 4.556 -0.000 0.000 0.302 93 H C 1.950 177.311 175.328 0.055 0.000 1.078 93 H CA 2.239 58.348 56.048 0.102 0.000 1.323 93 H CB -0.312 29.497 29.762 0.078 0.000 1.381 93 H HN 0.291 nan 8.280 nan 0.000 0.498 94 E N -0.295 119.830 120.200 -0.125 0.000 2.204 94 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 94 E C 1.352 177.874 176.600 -0.129 0.000 0.989 94 E CA 0.740 57.016 56.400 -0.207 0.000 0.824 94 E CB 0.266 29.907 29.700 -0.099 0.000 0.756 94 E HN 0.270 nan 8.360 nan 0.000 0.477 95 K N 0.236 120.584 120.400 -0.086 0.000 2.374 95 K HA 0.116 4.436 4.320 -0.000 0.000 0.196 95 K C 0.286 176.835 176.600 -0.085 0.000 1.023 95 K CA -0.269 55.963 56.287 -0.090 0.000 1.103 95 K CB 0.517 32.950 32.500 -0.111 0.000 0.848 95 K HN 0.019 nan 8.250 nan 0.000 0.528 96 L N 0.427 121.614 121.223 -0.059 0.000 3.608 96 L HA -0.186 4.154 4.340 -0.000 0.000 0.422 96 L C 0.696 177.548 176.870 -0.031 0.000 1.260 96 L CA 0.811 55.638 54.840 -0.022 0.000 0.889 96 L CB -1.419 40.625 42.059 -0.026 0.000 1.821 96 L HN 0.318 nan 8.230 nan 0.000 0.884 97 G N -1.025 107.731 108.800 -0.074 0.000 2.848 97 G HA2 0.189 4.149 3.960 -0.000 0.000 0.208 97 G HA3 0.189 4.149 3.960 -0.000 0.000 0.208 97 G C 0.627 175.619 174.900 0.155 0.000 1.152 97 G CA 0.829 45.842 45.100 -0.146 0.000 0.789 97 G HN 0.502 nan 8.290 nan 0.000 0.531 98 T N -1.126 113.538 114.554 0.183 0.000 2.921 98 T HA 0.512 4.862 4.350 -0.000 0.000 0.297 98 T C 0.249 175.019 174.700 0.115 0.000 1.013 98 T CA -0.551 61.665 62.100 0.193 0.000 0.990 98 T CB 1.994 71.005 68.868 0.238 0.000 1.023 98 T HN 0.164 nan 8.240 nan 0.000 0.447 99 Q N 1.567 121.419 119.800 0.087 0.000 2.497 99 Q HA 0.151 4.491 4.340 -0.000 0.000 0.180 99 Q C 2.428 178.468 176.000 0.067 0.000 0.778 99 Q CA 0.659 56.499 55.803 0.061 0.000 0.803 99 Q CB -0.321 28.437 28.738 0.032 0.000 1.129 99 Q HN 0.935 nan 8.270 nan 0.000 0.597 100 C N -0.309 119.030 119.300 0.066 0.000 2.432 100 C HA 0.316 4.776 4.460 -0.000 0.000 0.280 100 C C 1.722 176.777 174.990 0.108 0.000 1.353 100 C CA 0.533 59.597 59.018 0.077 0.000 1.766 100 C CB -1.025 26.757 27.740 0.071 0.000 1.924 100 C HN 0.887 nan 8.230 nan 0.000 0.509 101 G N -0.723 108.145 108.800 0.114 0.000 2.175 101 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.244 101 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.244 101 G C 0.396 175.354 174.900 0.096 0.000 0.982 101 G CA 0.465 45.622 45.100 0.095 0.000 0.641 101 G HN 0.574 nan 8.290 nan 0.000 0.527 102 F N 1.523 121.478 119.950 0.009 0.000 2.206 102 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 102 F C 2.824 178.627 175.800 0.005 0.000 1.090 102 F CA 2.363 60.365 58.000 0.003 0.000 1.323 102 F CB -0.241 38.761 39.000 0.003 0.000 1.028 102 F HN 0.584 nan 8.300 nan 0.000 0.492 103 C N -1.387 117.977 119.300 0.106 0.000 2.562 103 C HA 0.111 4.571 4.460 -0.000 0.000 0.266 103 C C 2.372 177.344 174.990 -0.029 0.000 1.382 103 C CA 0.615 59.655 59.018 0.038 0.000 1.742 103 C CB -1.774 26.034 27.740 0.113 0.000 1.812 103 C HN 0.390 nan 8.230 nan 0.000 0.559 104 T N 2.856 117.383 114.554 -0.047 0.000 2.708 104 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 104 T C -0.309 174.271 174.700 -0.200 0.000 1.037 104 T CA 2.304 64.347 62.100 -0.093 0.000 1.146 104 T CB -1.198 67.642 68.868 -0.046 0.000 0.865 104 T HN 0.428 nan 8.240 nan 0.000 0.435 105 P HA -0.050 nan 4.420 nan 0.000 0.215 105 P C 1.735 178.934 177.300 -0.168 0.000 1.157 105 P CA 1.198 64.183 63.100 -0.193 0.000 0.868 105 P CB -0.438 31.146 31.700 -0.193 0.000 0.788 106 G N -1.077 107.639 108.800 -0.139 0.000 2.408 106 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 106 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 106 G C 1.510 176.370 174.900 -0.066 0.000 1.150 106 G CA 0.830 45.878 45.100 -0.087 0.000 0.776 106 G HN 0.170 nan 8.290 nan 0.000 0.542 107 M N 0.420 119.981 119.600 -0.065 0.000 2.132 107 M HA 0.196 4.676 4.480 -0.000 0.000 0.263 107 M C 2.277 178.503 176.300 -0.124 0.000 1.065 107 M CA 1.147 56.441 55.300 -0.010 0.000 1.122 107 M CB -0.283 32.370 32.600 0.089 0.000 1.365 107 M HN 0.203 nan 8.290 nan 0.000 0.411 108 I N -0.731 119.628 120.570 -0.352 0.000 2.252 108 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 108 I C 1.924 177.930 176.117 -0.185 0.000 1.102 108 I CA 0.811 61.844 61.300 -0.445 0.000 1.385 108 I CB -0.358 37.312 38.000 -0.550 0.000 1.064 108 I HN 0.300 nan 8.210 nan 0.000 0.414 109 M N 0.371 119.891 119.600 -0.134 0.000 2.175 109 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 109 M C 2.577 178.854 176.300 -0.039 0.000 1.063 109 M CA 1.686 56.941 55.300 -0.076 0.000 1.119 109 M CB -1.538 31.022 32.600 -0.066 0.000 1.377 109 M HN 0.242 nan 8.290 nan 0.000 0.415 110 A N -0.201 122.603 122.820 -0.026 0.000 1.933 110 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 110 A C 2.517 180.115 177.584 0.022 0.000 1.175 110 A CA 2.041 54.080 52.037 0.004 0.000 0.628 110 A CB -0.778 18.234 19.000 0.021 0.000 0.814 110 A HN 0.485 nan 8.150 nan 0.000 0.444 111 S N -0.519 115.202 115.700 0.037 0.000 2.383 111 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 111 S C 1.954 176.584 174.600 0.049 0.000 1.026 111 S CA 1.494 59.741 58.200 0.079 0.000 0.981 111 S CB -0.227 63.077 63.200 0.173 0.000 0.818 111 S HN 0.717 nan 8.310 nan 0.000 0.472 112 E N 2.172 122.381 120.200 0.014 0.000 2.051 112 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 112 E C 1.999 178.605 176.600 0.010 0.000 0.991 112 E CA 1.384 57.788 56.400 0.008 0.000 0.799 112 E CB -0.559 29.131 29.700 -0.016 0.000 0.748 112 E HN 0.380 nan 8.360 nan 0.000 0.449 113 A N 0.560 123.383 122.820 0.005 0.000 1.908 113 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 113 A C 2.229 179.820 177.584 0.012 0.000 1.181 113 A CA 1.635 53.676 52.037 0.006 0.000 0.627 113 A CB -0.880 18.122 19.000 0.003 0.000 0.818 113 A HN 0.409 nan 8.150 nan 0.000 0.445 114 L N -0.245 120.989 121.223 0.019 0.000 2.017 114 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 114 L C 2.179 179.062 176.870 0.022 0.000 1.073 114 L CA 1.769 56.622 54.840 0.021 0.000 0.745 114 L CB -0.449 41.628 42.059 0.030 0.000 0.894 114 L HN 0.389 nan 8.230 nan 0.000 0.432 115 L N -0.984 120.256 121.223 0.027 0.000 2.291 115 L HA -0.100 4.240 4.340 -0.000 0.000 0.214 115 L C 2.668 179.549 176.870 0.018 0.000 1.120 115 L CA 0.738 55.594 54.840 0.026 0.000 0.799 115 L CB -0.474 41.606 42.059 0.035 0.000 0.925 115 L HN 0.260 nan 8.230 nan 0.000 0.446 116 R N 0.089 120.598 120.500 0.014 0.000 2.115 116 R HA -0.133 4.207 4.340 -0.000 0.000 0.226 116 R C 2.233 178.537 176.300 0.008 0.000 1.100 116 R CA 1.001 57.106 56.100 0.010 0.000 0.980 116 R CB -0.019 30.285 30.300 0.006 0.000 0.875 116 R HN 0.237 nan 8.270 nan 0.000 0.445 117 K N 0.072 120.477 120.400 0.009 0.000 2.166 117 K HA -0.039 4.281 4.320 -0.000 0.000 0.201 117 K C 0.172 176.776 176.600 0.007 0.000 1.052 117 K CA 0.701 56.992 56.287 0.007 0.000 0.969 117 K CB 0.350 32.853 32.500 0.006 0.000 0.761 117 K HN -0.071 nan 8.250 nan 0.000 0.459 118 N N 0.212 118.918 118.700 0.010 0.000 2.648 118 N HA 0.222 4.962 4.740 -0.000 0.000 0.261 118 N C -2.601 172.916 175.510 0.012 0.000 1.138 118 N CA -2.088 50.968 53.050 0.009 0.000 0.804 118 N CB 1.775 40.267 38.487 0.009 0.000 1.237 118 N HN -0.165 nan 8.380 nan 0.000 0.532 119 P HA 0.014 nan 4.420 nan 0.000 0.220 119 P C -0.388 176.920 177.300 0.013 0.000 1.148 119 P CA 1.010 64.117 63.100 0.013 0.000 0.803 119 P CB 0.394 32.101 31.700 0.010 0.000 0.782 120 S N 0.074 115.780 115.700 0.010 0.000 2.060 120 S HA 0.279 4.749 4.470 -0.000 0.000 0.156 120 S C -2.445 172.160 174.600 0.007 0.000 1.690 120 S CA -0.970 57.235 58.200 0.008 0.000 1.238 120 S CB 0.350 63.554 63.200 0.006 0.000 1.150 120 S HN 0.115 nan 8.310 nan 0.000 0.437 121 P HA 0.281 nan 4.420 nan 0.000 0.282 121 P C 0.017 177.319 177.300 0.004 0.000 1.249 121 P CA -0.285 62.820 63.100 0.007 0.000 0.806 121 P CB 1.094 32.801 31.700 0.011 0.000 0.984 122 S N 1.950 117.650 115.700 0.001 0.000 2.624 122 S HA 0.185 4.655 4.470 -0.000 0.000 0.263 122 S C 1.448 176.046 174.600 -0.003 0.000 1.287 122 S CA -0.551 57.648 58.200 -0.002 0.000 0.990 122 S CB 1.006 64.205 63.200 -0.003 0.000 0.950 122 S HN 0.566 nan 8.310 nan 0.000 0.561 123 R N 0.399 120.895 120.500 -0.006 0.000 2.091 123 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 123 R C 1.020 177.313 176.300 -0.011 0.000 1.136 123 R CA 2.076 58.171 56.100 -0.008 0.000 0.959 123 R CB -0.638 29.657 30.300 -0.009 0.000 0.856 123 R HN 0.753 nan 8.270 nan 0.000 0.437 124 D N 0.342 120.735 120.400 -0.011 0.000 2.144 124 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 124 D C 1.628 177.920 176.300 -0.014 0.000 0.984 124 D CA 1.298 55.290 54.000 -0.014 0.000 0.834 124 D CB -0.066 40.726 40.800 -0.012 0.000 0.955 124 D HN 0.461 nan 8.370 nan 0.000 0.465 125 E N -0.058 120.138 120.200 -0.008 0.000 2.152 125 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 125 E C 2.271 178.869 176.600 -0.003 0.000 0.983 125 E CA 0.255 56.652 56.400 -0.005 0.000 0.818 125 E CB 0.127 29.827 29.700 -0.001 0.000 0.758 125 E HN 0.300 nan 8.360 nan 0.000 0.467 126 I N 1.276 121.845 120.570 -0.002 0.000 2.179 126 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 126 I C 2.220 178.332 176.117 -0.008 0.000 1.088 126 I CA 1.248 62.551 61.300 0.005 0.000 1.357 126 I CB -0.186 37.818 38.000 0.007 0.000 1.051 126 I HN 0.009 nan 8.210 nan 0.000 0.409 127 K N 0.916 121.300 120.400 -0.026 0.000 2.057 127 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 127 K C 2.254 178.822 176.600 -0.054 0.000 1.049 127 K CA 1.520 57.772 56.287 -0.057 0.000 0.931 127 K CB -0.291 32.169 32.500 -0.067 0.000 0.714 127 K HN 0.319 nan 8.250 nan 0.000 0.440 128 A N 1.501 124.300 122.820 -0.034 0.000 1.933 128 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 128 A C 2.348 179.920 177.584 -0.019 0.000 1.175 128 A CA 1.856 53.876 52.037 -0.027 0.000 0.628 128 A CB -0.596 18.393 19.000 -0.017 0.000 0.814 128 A HN 0.340 nan 8.150 nan 0.000 0.444 129 A N -0.780 122.035 122.820 -0.009 0.000 2.014 129 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 129 A C 1.811 179.399 177.584 0.006 0.000 1.163 129 A CA 1.099 53.137 52.037 0.002 0.000 0.652 129 A CB -0.339 18.669 19.000 0.013 0.000 0.808 129 A HN 0.444 nan 8.150 nan 0.000 0.449 130 L N -0.880 120.342 121.223 -0.000 0.000 2.628 130 L HA 0.164 4.504 4.340 -0.000 0.000 0.229 130 L C 2.441 179.293 176.870 -0.031 0.000 1.137 130 L CA 0.346 55.191 54.840 0.008 0.000 0.909 130 L CB -0.140 41.937 42.059 0.030 0.000 1.137 130 L HN 0.383 nan 8.230 nan 0.000 0.470 131 A N 0.660 123.452 122.820 -0.047 0.000 2.024 131 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 131 A C 2.136 179.698 177.584 -0.037 0.000 1.164 131 A CA 1.861 53.857 52.037 -0.068 0.000 0.643 131 A CB -0.616 18.354 19.000 -0.051 0.000 0.806 131 A HN 0.445 nan 8.150 nan 0.000 0.451 132 G N -1.244 107.553 108.800 -0.005 0.000 3.088 132 G HA2 0.104 4.064 3.960 -0.000 0.000 0.217 132 G HA3 0.104 4.064 3.960 -0.000 0.000 0.217 132 G C 0.273 175.199 174.900 0.044 0.000 1.159 132 G CA -0.406 44.704 45.100 0.017 0.000 0.760 132 G HN 0.447 nan 8.290 nan 0.000 0.550 133 N N 1.202 119.937 118.700 0.058 0.000 2.439 133 N HA 0.319 5.059 4.740 -0.000 0.000 0.249 133 N C -0.629 174.997 175.510 0.194 0.000 1.003 133 N CA -0.150 52.964 53.050 0.106 0.000 0.942 133 N CB 1.896 40.449 38.487 0.110 0.000 1.115 133 N HN 0.058 nan 8.380 nan 0.000 0.505 134 L N 1.605 122.939 121.223 0.187 0.000 2.350 134 L HA 0.413 4.753 4.340 -0.000 0.000 0.275 134 L C 0.313 177.301 176.870 0.197 0.000 1.099 134 L CA -0.577 54.411 54.840 0.247 0.000 0.808 134 L CB 1.321 43.477 42.059 0.162 0.000 1.149 134 L HN 0.475 nan 8.230 nan 0.000 0.442 135 C N 3.050 122.414 119.300 0.108 0.000 2.547 135 C HA 0.514 4.974 4.460 -0.000 0.000 0.313 135 C C 0.912 175.795 174.990 -0.178 0.000 1.191 135 C CA -0.590 58.392 59.018 -0.061 0.000 1.474 135 C CB 1.770 29.407 27.740 -0.170 0.000 2.081 135 C HN 0.983 nan 8.230 nan 0.000 0.476 136 R N 2.249 122.698 120.500 -0.086 0.000 2.308 136 R HA 0.291 4.631 4.340 -0.000 0.000 0.202 136 R C 1.426 177.668 176.300 -0.096 0.000 0.898 136 R CA 1.205 57.254 56.100 -0.085 0.000 1.046 136 R CB -0.537 29.744 30.300 -0.031 0.000 1.026 136 R HN 0.879 nan 8.270 nan 0.000 0.512 137 C N -1.241 118.006 119.300 -0.088 0.000 2.518 137 C HA 0.126 4.586 4.460 -0.000 0.000 0.283 137 C C 2.261 177.198 174.990 -0.088 0.000 1.351 137 C CA 0.955 59.935 59.018 -0.064 0.000 1.745 137 C CB -0.158 27.569 27.740 -0.021 0.000 2.107 137 C HN 0.639 nan 8.230 nan 0.000 0.502 138 T N -2.427 112.043 114.554 -0.141 0.000 3.057 138 T HA 0.308 4.658 4.350 -0.000 0.000 0.254 138 T C 1.665 176.281 174.700 -0.140 0.000 1.094 138 T CA 1.322 63.349 62.100 -0.123 0.000 1.088 138 T CB -0.180 68.631 68.868 -0.095 0.000 0.934 138 T HN 0.879 nan 8.240 nan 0.000 0.497 139 G N 0.830 109.481 108.800 -0.248 0.000 2.168 139 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.263 139 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.263 139 G C 0.608 175.496 174.900 -0.019 0.000 0.977 139 G CA 0.522 45.537 45.100 -0.143 0.000 0.659 139 G HN 0.639 nan 8.290 nan 0.000 0.533 140 Y N -3.588 116.719 120.300 0.012 0.000 4.535 140 Y HA -0.368 4.182 4.550 -0.000 0.000 0.301 140 Y C 2.567 178.456 175.900 -0.018 0.000 1.046 140 Y CA 1.739 59.843 58.100 0.006 0.000 1.970 140 Y CB -1.861 36.606 38.460 0.012 0.000 1.093 140 Y HN 0.444 nan 8.280 nan 0.000 0.460 141 V N 0.221 120.199 119.914 0.107 0.000 2.252 141 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 141 V C 2.114 178.207 176.094 -0.001 0.000 1.056 141 V CA 2.654 64.982 62.300 0.047 0.000 1.022 141 V CB -0.487 31.350 31.823 0.022 0.000 0.641 141 V HN 0.458 nan 8.190 nan 0.000 0.445 142 K N -0.750 119.633 120.400 -0.028 0.000 2.432 142 K HA 0.135 4.455 4.320 -0.000 0.000 0.196 142 K C 1.936 178.439 176.600 -0.161 0.000 1.038 142 K CA 0.683 56.921 56.287 -0.080 0.000 0.986 142 K CB -0.091 32.365 32.500 -0.074 0.000 0.782 142 K HN 0.439 nan 8.250 nan 0.000 0.485 143 I N 0.874 121.374 120.570 -0.117 0.000 2.286 143 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 143 I C 2.083 178.083 176.117 -0.196 0.000 1.104 143 I CA 1.230 62.400 61.300 -0.218 0.000 1.397 143 I CB -0.161 37.874 38.000 0.058 0.000 1.072 143 I HN 0.094 nan 8.210 nan 0.000 0.417 144 I N 0.908 121.442 120.570 -0.060 0.000 2.226 144 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 144 I C 2.625 178.692 176.117 -0.084 0.000 1.100 144 I CA 1.482 62.754 61.300 -0.045 0.000 1.374 144 I CB -0.394 37.600 38.000 -0.010 0.000 1.057 144 I HN 0.197 nan 8.210 nan 0.000 0.413 145 K N 0.885 121.227 120.400 -0.097 0.000 2.097 145 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 145 K C 2.206 178.722 176.600 -0.139 0.000 1.049 145 K CA 1.791 58.021 56.287 -0.096 0.000 0.933 145 K CB -0.005 32.445 32.500 -0.083 0.000 0.717 145 K HN 0.151 nan 8.250 nan 0.000 0.442 146 S N 0.303 115.846 115.700 -0.261 0.000 2.356 146 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 146 S C 1.913 176.393 174.600 -0.201 0.000 1.032 146 S CA 1.404 59.391 58.200 -0.356 0.000 1.005 146 S CB -0.165 62.468 63.200 -0.945 0.000 0.867 146 S HN 0.158 nan 8.310 nan 0.000 0.449 147 V N 1.977 121.794 119.914 -0.161 0.000 2.358 147 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 147 V C 2.294 178.391 176.094 0.004 0.000 1.047 147 V CA 1.588 63.893 62.300 0.009 0.000 1.035 147 V CB -0.697 31.156 31.823 0.049 0.000 0.658 147 V HN 0.491 nan 8.190 nan 0.000 0.452 148 E N -0.020 120.166 120.200 -0.024 0.000 2.077 148 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 148 E C 2.294 178.889 176.600 -0.009 0.000 0.989 148 E CA 1.810 58.202 56.400 -0.013 0.000 0.800 148 E CB -0.305 29.382 29.700 -0.021 0.000 0.746 148 E HN 0.572 nan 8.360 nan 0.000 0.452 149 T N 0.921 115.462 114.554 -0.021 0.000 2.746 149 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 149 T C 2.020 176.727 174.700 0.011 0.000 1.039 149 T CA 1.230 63.323 62.100 -0.011 0.000 1.142 149 T CB -0.211 68.641 68.868 -0.026 0.000 0.866 149 T HN 0.251 nan 8.240 nan 0.000 0.444 150 A N 1.427 124.263 122.820 0.028 0.000 1.902 150 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 150 A C 2.636 180.244 177.584 0.041 0.000 1.181 150 A CA 1.812 53.882 52.037 0.054 0.000 0.623 150 A CB -1.086 17.974 19.000 0.100 0.000 0.818 150 A HN 0.500 nan 8.150 nan 0.000 0.443 151 A N -0.087 122.754 122.820 0.034 0.000 1.877 151 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 151 A C 2.516 180.111 177.584 0.019 0.000 1.186 151 A CA 2.171 54.224 52.037 0.027 0.000 0.620 151 A CB -1.043 17.970 19.000 0.022 0.000 0.822 151 A HN 1.061 nan 8.150 nan 0.000 0.443 152 A N -0.286 122.542 122.820 0.014 0.000 1.898 152 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 152 A C 2.467 180.058 177.584 0.012 0.000 1.181 152 A CA 1.980 54.022 52.037 0.010 0.000 0.620 152 A CB -0.925 18.078 19.000 0.005 0.000 0.819 152 A HN 1.061 nan 8.150 nan 0.000 0.442 153 A N -0.334 122.496 122.820 0.016 0.000 1.969 153 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 153 A C 2.199 179.794 177.584 0.019 0.000 1.169 153 A CA 1.395 53.442 52.037 0.018 0.000 0.635 153 A CB -0.360 18.654 19.000 0.023 0.000 0.810 153 A HN 0.545 nan 8.150 nan 0.000 0.445 154 R N -1.176 119.337 120.500 0.021 0.000 2.119 154 R HA 0.056 4.396 4.340 -0.000 0.000 0.222 154 R C 1.521 177.830 176.300 0.015 0.000 1.088 154 R CA 0.727 56.838 56.100 0.020 0.000 0.984 154 R CB -0.298 30.016 30.300 0.023 0.000 0.884 154 R HN 0.352 nan 8.270 nan 0.000 0.447 155 L N 0.085 121.316 121.223 0.013 0.000 2.275 155 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 155 L C 1.608 178.483 176.870 0.009 0.000 1.119 155 L CA 1.194 56.040 54.840 0.010 0.000 0.790 155 L CB -0.438 41.626 42.059 0.009 0.000 0.919 155 L HN 0.240 nan 8.230 nan 0.000 0.443 156 C N -1.377 117.929 119.300 0.009 0.000 7.677 156 C HA 0.102 4.562 4.460 -0.000 0.000 0.217 156 C C 1.218 176.213 174.990 0.008 0.000 1.878 156 C CA -0.868 58.155 59.018 0.008 0.000 1.867 156 C CB -0.579 27.166 27.740 0.008 0.000 1.820 156 C HN 0.572 nan 8.230 nan 0.000 0.201 157 E N 0.000 120.205 120.200 0.009 0.000 2.725 157 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 157 E CA 0.000 56.405 56.400 0.008 0.000 0.976 157 E CB 0.000 29.706 29.700 0.009 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440