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 1w89_1_F DATA FIRST_RESID 0 DATA SEQUENCE STTFNIQDGP DFQDRVVNSE TPVVVDFHAQ WCGPCKILGP RLEKMVAKQH DATA SEQUENCE GKVVMAKVDI DDHTDLAIEY EVSAVPTVLA MKNGDVVDKF VGIKDEDQLE DATA SEQUENCE AFLKKLIG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.659 174.600 0.098 0.000 1.055 0 S CA 0.000 58.239 58.200 0.065 0.000 1.107 0 S CB 0.000 63.229 63.200 0.048 0.000 0.593 1 T N -0.050 114.553 114.554 0.082 0.000 3.044 1 T HA 0.414 4.763 4.350 -0.001 0.000 0.260 1 T C 0.152 174.873 174.700 0.035 0.000 1.019 1 T CA 0.341 62.486 62.100 0.075 0.000 0.921 1 T CB 0.814 69.700 68.868 0.029 0.000 1.053 1 T HN 0.290 nan 8.240 nan 0.000 0.533 2 T N 1.861 116.444 114.554 0.048 0.000 2.928 2 T HA 0.654 5.003 4.350 -0.001 0.000 0.296 2 T C -1.809 172.908 174.700 0.028 0.000 1.000 2 T CA -0.868 61.186 62.100 -0.078 0.000 0.989 2 T CB 0.679 69.484 68.868 -0.104 0.000 1.005 2 T HN 0.351 nan 8.240 nan 0.000 0.442 3 F N 2.018 121.941 119.950 -0.045 0.000 2.626 3 F HA 0.682 5.208 4.527 -0.001 0.000 0.311 3 F C -0.674 175.102 175.800 -0.041 0.000 1.088 3 F CA -1.310 56.667 58.000 -0.038 0.000 0.949 3 F CB 1.176 40.154 39.000 -0.036 0.000 1.322 3 F HN 0.250 nan 8.300 nan 0.000 0.461 4 N N 2.308 121.109 118.700 0.169 0.000 2.419 4 N HA 0.323 5.063 4.740 -0.001 0.000 0.277 4 N C -0.809 174.802 175.510 0.169 0.000 1.006 4 N CA -0.402 52.710 53.050 0.104 0.000 0.923 4 N CB 2.028 40.569 38.487 0.090 0.000 1.140 4 N HN 0.450 nan 8.380 nan 0.000 0.488 5 I N 2.895 123.519 120.570 0.092 0.000 2.517 5 I HA -0.033 4.136 4.170 -0.001 0.000 0.285 5 I C 1.630 177.785 176.117 0.064 0.000 1.106 5 I CA 0.341 61.672 61.300 0.052 0.000 1.402 5 I CB 0.747 38.707 38.000 -0.067 0.000 1.399 5 I HN 0.362 nan 8.210 nan 0.000 0.535 6 Q N 4.113 123.995 119.800 0.137 0.000 2.259 6 Q HA 0.034 4.374 4.340 -0.001 0.000 0.201 6 Q C 0.025 176.217 176.000 0.320 0.000 0.938 6 Q CA 0.899 56.822 55.803 0.200 0.000 0.872 6 Q CB 0.390 29.202 28.738 0.123 0.000 0.971 6 Q HN 0.874 nan 8.270 nan 0.000 0.494 7 D N -3.682 116.884 120.400 0.277 0.000 2.779 7 D HA 0.266 4.905 4.640 -0.001 0.000 0.331 7 D C 0.910 177.347 176.300 0.228 0.000 1.331 7 D CA -0.087 54.084 54.000 0.286 0.000 0.866 7 D CB -0.274 40.624 40.800 0.163 0.000 1.409 7 D HN -0.076 nan 8.370 nan 0.000 0.486 8 G N -0.460 108.460 108.800 0.201 0.000 2.514 8 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.217 8 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.217 8 G C -0.869 174.143 174.900 0.187 0.000 1.198 8 G CA 1.316 46.528 45.100 0.186 0.000 0.780 8 G HN 0.492 nan 8.290 nan 0.000 0.565 9 P HA -0.064 nan 4.420 nan 0.000 0.216 9 P C 1.218 178.568 177.300 0.084 0.000 1.150 9 P CA 1.492 64.650 63.100 0.096 0.000 0.843 9 P CB 0.034 31.773 31.700 0.065 0.000 0.787 10 D N -1.757 118.700 120.400 0.095 0.000 2.117 10 D HA -0.182 4.457 4.640 -0.001 0.000 0.197 10 D C 1.651 177.998 176.300 0.078 0.000 0.987 10 D CA 0.957 54.997 54.000 0.066 0.000 0.829 10 D CB -0.734 40.117 40.800 0.085 0.000 0.961 10 D HN 0.019 nan 8.370 nan 0.000 0.460 11 F N 0.847 120.811 119.950 0.024 0.000 2.102 11 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 11 F C 2.403 178.233 175.800 0.049 0.000 1.105 11 F CA 1.650 59.669 58.000 0.030 0.000 1.239 11 F CB -0.516 38.502 39.000 0.030 0.000 0.991 11 F HN -0.068 nan 8.300 nan 0.000 0.474 12 Q N 0.619 120.501 119.800 0.137 0.000 2.096 12 Q HA -0.261 4.078 4.340 -0.001 0.000 0.204 12 Q C 1.807 177.777 176.000 -0.050 0.000 0.982 12 Q CA 2.374 58.204 55.803 0.045 0.000 0.850 12 Q CB -0.664 28.137 28.738 0.104 0.000 0.901 12 Q HN 0.553 nan 8.270 nan 0.000 0.422 13 D N -1.016 119.357 120.400 -0.045 0.000 2.103 13 D HA -0.070 4.570 4.640 -0.001 0.000 0.199 13 D C 1.433 177.658 176.300 -0.125 0.000 0.978 13 D CA 1.086 55.042 54.000 -0.072 0.000 0.829 13 D CB 0.106 40.871 40.800 -0.058 0.000 0.981 13 D HN 0.197 nan 8.370 nan 0.000 0.464 14 R N -0.751 119.653 120.500 -0.159 0.000 2.308 14 R HA 0.188 4.528 4.340 -0.001 0.000 0.202 14 R C 1.329 177.559 176.300 -0.118 0.000 0.898 14 R CA 0.078 56.060 56.100 -0.196 0.000 1.046 14 R CB 1.018 31.097 30.300 -0.369 0.000 1.026 14 R HN 0.161 nan 8.270 nan 0.000 0.512 15 V N -0.787 118.950 119.914 -0.295 0.000 2.870 15 V HA -0.047 4.072 4.120 -0.001 0.000 0.232 15 V C 2.035 177.939 176.094 -0.316 0.000 1.161 15 V CA 0.546 62.604 62.300 -0.403 0.000 1.204 15 V CB -0.022 31.242 31.823 -0.931 0.000 1.003 15 V HN -0.094 nan 8.190 nan 0.000 0.499 16 V N 1.297 120.992 119.914 -0.364 0.000 2.287 16 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 16 V C 1.698 177.748 176.094 -0.074 0.000 1.053 16 V CA 2.162 64.382 62.300 -0.132 0.000 1.027 16 V CB -0.738 31.070 31.823 -0.025 0.000 0.646 16 V HN 0.561 nan 8.190 nan 0.000 0.447 17 N N 0.069 118.719 118.700 -0.084 0.000 2.313 17 N HA 0.070 4.809 4.740 -0.001 0.000 0.207 17 N C 0.559 176.034 175.510 -0.058 0.000 1.141 17 N CA 0.200 53.217 53.050 -0.054 0.000 0.830 17 N CB 0.256 38.716 38.487 -0.045 0.000 1.008 17 N HN 0.429 nan 8.380 nan 0.000 0.481 18 S N 0.259 115.918 115.700 -0.067 0.000 2.548 18 S HA 0.118 4.587 4.470 -0.001 0.000 0.277 18 S C 1.045 175.627 174.600 -0.030 0.000 1.315 18 S CA -0.287 57.884 58.200 -0.048 0.000 1.050 18 S CB 1.169 64.347 63.200 -0.035 0.000 0.918 18 S HN 0.180 nan 8.310 nan 0.000 0.497 19 E N 2.244 122.430 120.200 -0.024 0.000 2.478 19 E HA 0.055 4.405 4.350 -0.001 0.000 0.194 19 E C -0.043 176.551 176.600 -0.010 0.000 1.045 19 E CA 0.335 56.726 56.400 -0.016 0.000 0.868 19 E CB 0.397 30.088 29.700 -0.015 0.000 0.885 19 E HN 0.527 nan 8.360 nan 0.000 0.505 20 T N 1.962 116.513 114.554 -0.006 0.000 2.855 20 T HA 0.305 4.654 4.350 -0.001 0.000 0.281 20 T C -2.593 172.105 174.700 -0.002 0.000 1.007 20 T CA -1.819 60.282 62.100 0.001 0.000 1.009 20 T CB 1.765 70.642 68.868 0.014 0.000 0.983 20 T HN -0.171 nan 8.240 nan 0.000 0.455 21 P HA 0.242 nan 4.420 nan 0.000 0.267 21 P C -1.217 176.075 177.300 -0.014 0.000 1.200 21 P CA -0.278 62.811 63.100 -0.018 0.000 0.772 21 P CB 0.465 32.148 31.700 -0.029 0.000 0.855 22 V N 3.608 123.509 119.914 -0.022 0.000 2.483 22 V HA 0.267 4.387 4.120 -0.001 0.000 0.297 22 V C 0.093 176.171 176.094 -0.026 0.000 1.027 22 V CA -0.854 61.428 62.300 -0.030 0.000 0.855 22 V CB 1.979 33.774 31.823 -0.048 0.000 0.995 22 V HN 0.368 nan 8.190 nan 0.000 0.424 23 V N 3.345 123.248 119.914 -0.020 0.000 2.465 23 V HA 0.713 4.833 4.120 -0.001 0.000 0.279 23 V C -0.207 175.844 176.094 -0.072 0.000 1.045 23 V CA -0.504 61.805 62.300 0.016 0.000 0.938 23 V CB 1.349 33.243 31.823 0.118 0.000 0.986 23 V HN 0.496 nan 8.190 nan 0.000 0.467 24 V N 4.109 123.985 119.914 -0.062 0.000 2.357 24 V HA 0.381 4.500 4.120 -0.001 0.000 0.284 24 V C -0.417 175.588 176.094 -0.149 0.000 1.018 24 V CA -0.156 62.060 62.300 -0.140 0.000 0.841 24 V CB 1.423 33.189 31.823 -0.095 0.000 0.991 24 V HN 1.076 nan 8.190 nan 0.000 0.437 25 D N 4.458 124.725 120.400 -0.222 0.000 2.428 25 D HA 0.340 4.980 4.640 -0.001 0.000 0.221 25 D C -0.647 175.576 176.300 -0.130 0.000 1.123 25 D CA -0.200 53.714 54.000 -0.144 0.000 0.869 25 D CB 0.342 41.057 40.800 -0.142 0.000 1.032 25 D HN 0.272 nan 8.370 nan 0.000 0.506 26 F N 4.875 124.788 119.950 -0.063 0.000 2.444 26 F HA 0.246 4.773 4.527 -0.001 0.000 0.360 26 F C 1.023 176.801 175.800 -0.036 0.000 1.106 26 F CA -0.156 57.812 58.000 -0.053 0.000 1.170 26 F CB 0.570 39.521 39.000 -0.081 0.000 1.113 26 F HN 0.412 nan 8.300 nan 0.000 0.521 27 H N 1.619 120.674 119.070 -0.025 0.000 2.949 27 H HA 0.941 5.497 4.556 -0.001 0.000 0.356 27 H C -1.759 173.431 175.328 -0.229 0.000 1.212 27 H CA -1.518 54.451 56.048 -0.131 0.000 1.136 27 H CB 1.616 31.295 29.762 -0.139 0.000 1.869 27 H HN 0.613 nan 8.280 nan 0.000 0.556 28 A N 0.837 123.411 122.820 -0.410 0.000 2.574 28 A HA 0.237 4.557 4.320 -0.001 0.000 0.297 28 A C 0.289 177.528 177.584 -0.575 0.000 1.062 28 A CA -0.702 50.897 52.037 -0.731 0.000 0.686 28 A CB 1.834 19.951 19.000 -1.471 0.000 1.285 28 A HN 0.783 nan 8.150 nan 0.000 0.403 29 Q N 1.041 120.586 119.800 -0.425 0.000 2.224 29 Q HA -0.111 4.228 4.340 -0.001 0.000 0.203 29 Q C 1.059 177.020 176.000 -0.066 0.000 0.970 29 Q CA 1.965 57.682 55.803 -0.143 0.000 0.865 29 Q CB -0.071 28.663 28.738 -0.008 0.000 0.922 29 Q HN 0.929 nan 8.270 nan 0.000 0.445 30 W N -0.912 120.407 121.300 0.032 0.000 3.256 30 W HA 0.313 4.972 4.660 -0.000 0.000 0.269 30 W C 0.132 176.667 176.519 0.026 0.000 1.310 30 W CA -0.765 56.594 57.345 0.023 0.000 1.673 30 W CB -0.432 29.036 29.460 0.014 0.000 1.115 30 W HN -0.007 nan 8.180 nan 0.000 0.686 31 C N 3.716 122.957 119.300 -0.098 0.000 2.203 31 C HA 0.547 5.007 4.460 -0.001 0.000 0.325 31 C C 2.219 177.208 174.990 -0.002 0.000 1.156 31 C CA 0.374 59.376 59.018 -0.027 0.000 1.597 31 C CB -0.523 27.027 27.740 -0.317 0.000 2.148 31 C HN 0.559 nan 8.230 nan 0.000 0.472 32 G N 7.161 116.000 108.800 0.065 0.000 2.853 32 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.234 32 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.234 32 G C -0.576 174.336 174.900 0.019 0.000 1.198 32 G CA 1.742 46.869 45.100 0.044 0.000 0.767 32 G HN 0.645 nan 8.290 nan 0.000 0.657 33 P HA -0.058 nan 4.420 nan 0.000 0.217 33 P C 1.913 179.212 177.300 -0.002 0.000 1.148 33 P CA 1.294 64.403 63.100 0.014 0.000 0.828 33 P CB -0.235 31.480 31.700 0.026 0.000 0.783 34 C N -0.642 118.646 119.300 -0.019 0.000 2.410 34 C HA -0.111 4.349 4.460 -0.001 0.000 0.281 34 C C 2.317 177.279 174.990 -0.046 0.000 1.318 34 C CA 0.771 59.768 59.018 -0.035 0.000 1.776 34 C CB -1.426 26.288 27.740 -0.045 0.000 1.942 34 C HN 0.326 nan 8.230 nan 0.000 0.508 35 K N 0.354 120.735 120.400 -0.031 0.000 2.283 35 K HA -0.035 4.284 4.320 -0.001 0.000 0.202 35 K C 1.678 178.262 176.600 -0.027 0.000 1.048 35 K CA 0.891 57.160 56.287 -0.029 0.000 0.948 35 K CB -0.012 32.480 32.500 -0.014 0.000 0.742 35 K HN 0.465 nan 8.250 nan 0.000 0.458 36 I N 0.007 120.565 120.570 -0.020 0.000 2.512 36 I HA -0.118 4.052 4.170 -0.001 0.000 0.247 36 I C 2.117 178.221 176.117 -0.021 0.000 1.094 36 I CA 0.573 61.862 61.300 -0.017 0.000 1.427 36 I CB -0.645 37.349 38.000 -0.009 0.000 1.149 36 I HN 0.102 nan 8.210 nan 0.000 0.438 37 L N 1.677 122.892 121.223 -0.014 0.000 2.017 37 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 37 L C 2.373 179.227 176.870 -0.027 0.000 1.073 37 L CA 2.175 57.014 54.840 -0.002 0.000 0.745 37 L CB -1.316 40.763 42.059 0.034 0.000 0.894 37 L HN 0.243 nan 8.230 nan 0.000 0.432 38 G N 0.013 108.775 108.800 -0.063 0.000 2.719 38 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.219 38 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.219 38 G C -0.525 174.320 174.900 -0.091 0.000 1.234 38 G CA 1.274 46.307 45.100 -0.111 0.000 0.788 38 G HN 0.395 nan 8.290 nan 0.000 0.619 39 P HA -0.023 nan 4.420 nan 0.000 0.218 39 P C 1.883 179.158 177.300 -0.041 0.000 1.148 39 P CA 1.184 64.252 63.100 -0.053 0.000 0.822 39 P CB -0.038 31.636 31.700 -0.042 0.000 0.784 40 R N -0.629 119.850 120.500 -0.034 0.000 2.075 40 R HA 0.023 4.363 4.340 -0.001 0.000 0.226 40 R C 2.212 178.500 176.300 -0.021 0.000 1.114 40 R CA 0.766 56.851 56.100 -0.026 0.000 0.972 40 R CB -0.782 29.505 30.300 -0.022 0.000 0.869 40 R HN 0.153 nan 8.270 nan 0.000 0.437 41 L N 0.881 122.094 121.223 -0.016 0.000 2.093 41 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 41 L C 1.927 178.781 176.870 -0.027 0.000 1.085 41 L CA 1.612 56.450 54.840 -0.003 0.000 0.755 41 L CB -0.313 41.750 42.059 0.007 0.000 0.904 41 L HN 0.354 nan 8.230 nan 0.000 0.435 42 E N -0.183 119.987 120.200 -0.050 0.000 2.085 42 E HA -0.315 4.034 4.350 -0.001 0.000 0.194 42 E C 2.111 178.686 176.600 -0.042 0.000 0.994 42 E CA 1.521 57.887 56.400 -0.056 0.000 0.801 42 E CB 0.010 29.671 29.700 -0.064 0.000 0.743 42 E HN 0.349 nan 8.360 nan 0.000 0.453 43 K N 0.203 120.581 120.400 -0.035 0.000 2.002 43 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 43 K C 2.060 178.638 176.600 -0.037 0.000 1.048 43 K CA 1.461 57.729 56.287 -0.031 0.000 0.930 43 K CB 0.052 32.536 32.500 -0.026 0.000 0.714 43 K HN 0.026 nan 8.250 nan 0.000 0.438 44 M N 0.611 120.193 119.600 -0.030 0.000 2.229 44 M HA -0.092 4.387 4.480 -0.001 0.000 0.264 44 M C 2.240 178.517 176.300 -0.039 0.000 1.063 44 M CA 0.917 56.200 55.300 -0.029 0.000 1.114 44 M CB -0.710 31.886 32.600 -0.007 0.000 1.387 44 M HN 0.016 nan 8.290 nan 0.000 0.420 45 V N 0.551 120.445 119.914 -0.032 0.000 2.307 45 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 45 V C 2.654 178.705 176.094 -0.072 0.000 1.045 45 V CA 1.782 64.059 62.300 -0.039 0.000 1.024 45 V CB -1.143 30.661 31.823 -0.033 0.000 0.651 45 V HN 0.476 nan 8.190 nan 0.000 0.449 46 A N 0.947 123.725 122.820 -0.070 0.000 1.972 46 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 46 A C 2.124 179.599 177.584 -0.182 0.000 1.169 46 A CA 1.970 53.962 52.037 -0.074 0.000 0.635 46 A CB -0.452 18.528 19.000 -0.034 0.000 0.810 46 A HN 0.746 nan 8.150 nan 0.000 0.446 47 K N -0.836 119.424 120.400 -0.233 0.000 2.525 47 K HA 0.014 4.334 4.320 -0.001 0.000 0.192 47 K C 0.881 177.077 176.600 -0.673 0.000 1.029 47 K CA 0.673 56.681 56.287 -0.464 0.000 1.029 47 K CB 0.067 32.442 32.500 -0.209 0.000 0.814 47 K HN 0.318 nan 8.250 nan 0.000 0.503 48 Q N 0.653 120.219 119.800 -0.391 0.000 2.403 48 Q HA -0.013 4.326 4.340 -0.001 0.000 0.203 48 Q C -0.388 175.518 176.000 -0.158 0.000 0.932 48 Q CA 0.300 55.954 55.803 -0.249 0.000 0.945 48 Q CB -0.163 28.518 28.738 -0.095 0.000 1.045 48 Q HN 0.479 nan 8.270 nan 0.000 0.511 49 H N -1.197 117.877 119.070 0.008 0.000 2.899 49 H HA -0.197 4.358 4.556 -0.001 0.000 0.282 49 H C 1.053 176.386 175.328 0.008 0.000 1.198 49 H CA 1.169 57.221 56.048 0.007 0.000 1.140 49 H CB -1.820 27.945 29.762 0.004 0.000 1.317 49 H HN 0.515 nan 8.280 nan 0.000 0.375 50 G N -0.669 108.174 108.800 0.071 0.000 2.184 50 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.206 50 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.206 50 G C 1.145 176.068 174.900 0.039 0.000 0.995 50 G CA 0.338 45.472 45.100 0.056 0.000 0.651 50 G HN 0.459 nan 8.290 nan 0.000 0.511 51 K N -0.481 119.938 120.400 0.032 0.000 2.366 51 K HA 0.411 4.731 4.320 -0.001 0.000 0.198 51 K C 0.722 177.326 176.600 0.006 0.000 1.044 51 K CA 1.132 57.430 56.287 0.018 0.000 0.973 51 K CB 0.795 33.305 32.500 0.016 0.000 0.767 51 K HN 0.414 nan 8.250 nan 0.000 0.475 52 V N 0.873 120.790 119.914 0.004 0.000 2.925 52 V HA 0.382 4.501 4.120 -0.001 0.000 0.311 52 V C -1.152 174.948 176.094 0.010 0.000 1.104 52 V CA -0.961 61.340 62.300 0.001 0.000 0.954 52 V CB 2.080 33.900 31.823 -0.005 0.000 1.022 52 V HN -0.034 nan 8.190 nan 0.000 0.427 53 V N 3.892 123.815 119.914 0.016 0.000 3.019 53 V HA 0.735 4.854 4.120 -0.001 0.000 0.317 53 V C -0.396 175.642 176.094 -0.094 0.000 1.094 53 V CA -0.873 61.435 62.300 0.013 0.000 1.000 53 V CB 1.946 33.870 31.823 0.169 0.000 1.060 53 V HN 1.032 nan 8.190 nan 0.000 0.443 54 M N 3.030 122.492 119.600 -0.229 0.000 2.190 54 M HA 0.789 5.269 4.480 -0.001 0.000 0.312 54 M C -0.645 175.221 176.300 -0.723 0.000 0.990 54 M CA -0.701 54.404 55.300 -0.327 0.000 0.927 54 M CB 1.485 33.959 32.600 -0.211 0.000 1.571 54 M HN 1.102 nan 8.290 nan 0.000 0.427 55 A N 5.797 128.210 122.820 -0.679 0.000 2.256 55 A HA 0.525 4.845 4.320 -0.001 0.000 0.317 55 A C -0.791 176.536 177.584 -0.429 0.000 1.318 55 A CA -0.672 50.878 52.037 -0.812 0.000 0.894 55 A CB 0.402 19.120 19.000 -0.469 0.000 1.165 55 A HN 0.885 nan 8.150 nan 0.000 0.525 56 K N 1.341 121.531 120.400 -0.350 0.000 2.276 56 K HA 0.495 4.814 4.320 -0.001 0.000 0.283 56 K C -0.924 175.599 176.600 -0.129 0.000 1.044 56 K CA -0.248 55.923 56.287 -0.193 0.000 0.944 56 K CB 1.626 34.020 32.500 -0.177 0.000 1.012 56 K HN 0.372 nan 8.250 nan 0.000 0.472 57 V N 3.076 122.883 119.914 -0.177 0.000 2.409 57 V HA 0.041 4.160 4.120 -0.001 0.000 0.290 57 V C -0.518 175.406 176.094 -0.283 0.000 1.017 57 V CA -0.927 61.178 62.300 -0.324 0.000 0.841 57 V CB 1.468 32.810 31.823 -0.801 0.000 1.003 57 V HN 0.744 nan 8.190 nan 0.000 0.426 58 D N 4.048 124.314 120.400 -0.224 0.000 2.344 58 D HA 0.127 4.767 4.640 -0.001 0.000 0.253 58 D C 1.078 177.324 176.300 -0.089 0.000 1.255 58 D CA 0.065 53.786 54.000 -0.465 0.000 0.894 58 D CB 1.298 41.953 40.800 -0.242 0.000 1.067 58 D HN 0.567 nan 8.370 nan 0.000 0.492 59 I N 3.407 123.915 120.570 -0.103 0.000 2.423 59 I HA -0.255 3.914 4.170 -0.001 0.000 0.254 59 I C 1.073 177.244 176.117 0.091 0.000 1.151 59 I CA 1.060 62.422 61.300 0.103 0.000 1.421 59 I CB 0.332 38.412 38.000 0.133 0.000 1.079 59 I HN 0.341 nan 8.210 nan 0.000 0.431 60 D N 0.088 120.515 120.400 0.044 0.000 2.277 60 D HA -0.149 4.490 4.640 -0.001 0.000 0.208 60 D C 1.324 177.618 176.300 -0.009 0.000 0.962 60 D CA 0.932 54.973 54.000 0.069 0.000 0.865 60 D CB -0.049 40.828 40.800 0.128 0.000 0.939 60 D HN 0.388 nan 8.370 nan 0.000 0.510 61 D N -0.814 119.540 120.400 -0.077 0.000 2.360 61 D HA -0.034 4.605 4.640 -0.001 0.000 0.210 61 D C 0.041 176.015 176.300 -0.542 0.000 1.047 61 D CA 0.416 54.258 54.000 -0.264 0.000 0.854 61 D CB 0.297 40.929 40.800 -0.281 0.000 0.936 61 D HN 0.189 nan 8.370 nan 0.000 0.514 62 H N -0.247 118.833 119.070 0.015 0.000 2.535 62 H HA 0.182 4.737 4.556 -0.001 0.000 0.232 62 H C 0.875 176.235 175.328 0.053 0.000 1.405 62 H CA -0.011 56.053 56.048 0.026 0.000 1.224 62 H CB 0.458 30.225 29.762 0.008 0.000 1.763 62 H HN -0.085 nan 8.280 nan 0.000 0.529 63 T N 1.052 115.653 114.554 0.078 0.000 2.649 63 T HA -0.243 4.107 4.350 -0.001 0.000 0.268 63 T C 1.915 176.650 174.700 0.057 0.000 1.036 63 T CA 2.248 64.385 62.100 0.062 0.000 1.157 63 T CB -0.041 68.843 68.868 0.026 0.000 0.861 63 T HN 0.646 nan 8.240 nan 0.000 0.445 64 D N 1.443 121.875 120.400 0.054 0.000 2.116 64 D HA -0.127 4.512 4.640 -0.001 0.000 0.193 64 D C 1.983 178.299 176.300 0.028 0.000 0.998 64 D CA 1.060 55.081 54.000 0.034 0.000 0.836 64 D CB -0.833 39.988 40.800 0.034 0.000 0.951 64 D HN 0.238 nan 8.370 nan 0.000 0.449 65 L N 0.727 121.988 121.223 0.064 0.000 2.093 65 L HA 0.122 4.462 4.340 -0.001 0.000 0.208 65 L C 2.684 179.667 176.870 0.189 0.000 1.085 65 L CA 1.309 56.190 54.840 0.068 0.000 0.755 65 L CB -1.396 40.637 42.059 -0.043 0.000 0.904 65 L HN 0.209 nan 8.230 nan 0.000 0.435 66 A N -0.852 122.053 122.820 0.141 0.000 1.969 66 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 66 A C 2.335 179.870 177.584 -0.082 0.000 1.169 66 A CA 1.288 53.275 52.037 -0.084 0.000 0.635 66 A CB -0.480 18.500 19.000 -0.034 0.000 0.810 66 A HN 0.354 nan 8.150 nan 0.000 0.445 67 I N -0.863 119.689 120.570 -0.031 0.000 2.286 67 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 67 I C 2.547 178.618 176.117 -0.077 0.000 1.104 67 I CA 1.493 62.765 61.300 -0.046 0.000 1.397 67 I CB -0.242 37.741 38.000 -0.029 0.000 1.072 67 I HN 0.503 nan 8.210 nan 0.000 0.417 68 E N 0.626 120.768 120.200 -0.097 0.000 2.085 68 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 68 E C 1.363 177.749 176.600 -0.356 0.000 0.994 68 E CA 1.667 57.925 56.400 -0.236 0.000 0.801 68 E CB 0.020 29.544 29.700 -0.293 0.000 0.743 68 E HN 0.505 nan 8.360 nan 0.000 0.453 69 Y N 0.340 120.593 120.300 -0.079 0.000 2.485 69 Y HA 0.185 4.735 4.550 -0.001 0.000 0.260 69 Y C -0.232 175.593 175.900 -0.126 0.000 1.173 69 Y CA 0.262 58.316 58.100 -0.078 0.000 1.252 69 Y CB 0.479 38.908 38.460 -0.052 0.000 1.123 69 Y HN 0.029 nan 8.280 nan 0.000 0.524 70 E N -0.709 119.467 120.200 -0.040 0.000 2.320 70 E HA -0.173 4.177 4.350 -0.001 0.000 0.234 70 E C -0.847 175.687 176.600 -0.111 0.000 1.183 70 E CA 0.106 56.467 56.400 -0.064 0.000 0.713 70 E CB -1.763 27.916 29.700 -0.036 0.000 1.226 70 E HN 0.035 nan 8.360 nan 0.000 0.382 71 V N 1.720 121.507 119.914 -0.211 0.000 2.427 71 V HA 0.116 4.235 4.120 -0.001 0.000 0.268 71 V C 1.290 177.283 176.094 -0.169 0.000 1.046 71 V CA 0.930 63.047 62.300 -0.305 0.000 0.970 71 V CB 1.392 32.792 31.823 -0.705 0.000 1.001 71 V HN 0.475 nan 8.190 nan 0.000 0.476 72 S N 2.618 118.257 115.700 -0.102 0.000 2.666 72 S HA 0.660 5.130 4.470 -0.001 0.000 0.239 72 S C 0.293 174.891 174.600 -0.002 0.000 1.031 72 S CA 0.264 58.439 58.200 -0.041 0.000 1.015 72 S CB 0.724 63.907 63.200 -0.029 0.000 0.981 72 S HN 1.044 nan 8.310 nan 0.000 0.547 73 A N 1.123 123.937 122.820 -0.010 0.000 2.572 73 A HA 0.781 5.101 4.320 -0.001 0.000 0.295 73 A C -0.777 176.824 177.584 0.028 0.000 1.072 73 A CA -0.636 51.426 52.037 0.041 0.000 0.691 73 A CB 1.431 20.453 19.000 0.037 0.000 1.291 73 A HN 0.971 nan 8.150 nan 0.000 0.404 74 V N -0.844 119.110 119.914 0.066 0.000 2.715 74 V HA 0.854 4.974 4.120 -0.001 0.000 0.310 74 V C -2.683 173.420 176.094 0.015 0.000 1.054 74 V CA -2.267 60.039 62.300 0.009 0.000 0.928 74 V CB 1.227 32.993 31.823 -0.094 0.000 1.007 74 V HN 0.755 nan 8.190 nan 0.000 0.437 75 P HA 0.362 nan 4.420 nan 0.000 0.271 75 P C -0.377 176.898 177.300 -0.042 0.000 1.216 75 P CA 0.296 63.391 63.100 -0.008 0.000 0.771 75 P CB 0.734 32.432 31.700 -0.002 0.000 0.864 76 T N 1.843 116.369 114.554 -0.047 0.000 2.848 76 T HA 0.384 4.734 4.350 -0.001 0.000 0.285 76 T C -0.473 174.124 174.700 -0.172 0.000 0.995 76 T CA -0.440 61.579 62.100 -0.134 0.000 0.970 76 T CB 1.260 70.054 68.868 -0.123 0.000 0.976 76 T HN 0.070 nan 8.240 nan 0.000 0.441 77 V N 4.948 124.556 119.914 -0.510 0.000 2.409 77 V HA 0.475 4.595 4.120 -0.001 0.000 0.291 77 V C -0.399 175.526 176.094 -0.280 0.000 1.020 77 V CA -0.812 61.187 62.300 -0.501 0.000 0.848 77 V CB 1.282 32.534 31.823 -0.953 0.000 0.990 77 V HN 0.713 nan 8.190 nan 0.000 0.430 78 L N 4.369 125.578 121.223 -0.024 0.000 2.282 78 L HA 0.773 5.112 4.340 -0.001 0.000 0.288 78 L C 0.521 177.458 176.870 0.112 0.000 1.033 78 L CA -0.529 54.349 54.840 0.063 0.000 0.807 78 L CB 1.615 43.701 42.059 0.045 0.000 1.209 78 L HN 0.694 nan 8.230 nan 0.000 0.423 79 A N 5.582 128.515 122.820 0.188 0.000 2.320 79 A HA 0.783 5.102 4.320 -0.001 0.000 0.287 79 A C -0.253 177.343 177.584 0.020 0.000 1.181 79 A CA -0.299 51.787 52.037 0.081 0.000 0.831 79 A CB 0.497 19.446 19.000 -0.086 0.000 1.102 79 A HN 0.770 nan 8.150 nan 0.000 0.513 80 M N 1.878 121.475 119.600 -0.004 0.000 2.530 80 M HA 0.447 4.926 4.480 -0.001 0.000 0.307 80 M C -0.784 175.511 176.300 -0.009 0.000 1.161 80 M CA -0.284 55.015 55.300 -0.001 0.000 0.903 80 M CB 2.723 35.313 32.600 -0.016 0.000 1.711 80 M HN 0.629 nan 8.290 nan 0.000 0.451 81 K N 1.841 122.245 120.400 0.008 0.000 2.613 81 K HA 0.377 4.697 4.320 -0.001 0.000 0.248 81 K C -0.889 175.722 176.600 0.018 0.000 0.959 81 K CA -0.497 55.791 56.287 0.003 0.000 0.855 81 K CB 1.091 33.590 32.500 -0.003 0.000 1.143 81 K HN 0.759 nan 8.250 nan 0.000 0.437 82 N N 1.903 120.608 118.700 0.008 0.000 2.721 82 N HA -0.262 4.478 4.740 -0.001 0.000 0.249 82 N C 0.590 176.127 175.510 0.046 0.000 1.072 82 N CA 1.040 54.099 53.050 0.015 0.000 0.710 82 N CB -0.897 37.600 38.487 0.018 0.000 0.993 82 N HN 1.072 nan 8.380 nan 0.000 0.547 83 G N -1.701 107.131 108.800 0.053 0.000 2.179 83 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.260 83 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.260 83 G C -0.563 174.496 174.900 0.264 0.000 0.977 83 G CA 0.367 45.562 45.100 0.160 0.000 0.641 83 G HN 0.513 nan 8.290 nan 0.000 0.533 84 D N 0.810 121.311 120.400 0.167 0.000 2.233 84 D HA 0.458 5.098 4.640 -0.001 0.000 0.240 84 D C 0.656 177.036 176.300 0.134 0.000 1.074 84 D CA -0.376 53.729 54.000 0.176 0.000 0.838 84 D CB 2.071 42.938 40.800 0.112 0.000 1.124 84 D HN 0.102 nan 8.370 nan 0.000 0.475 85 V N 2.664 122.680 119.914 0.171 0.000 2.493 85 V HA -0.041 4.079 4.120 -0.001 0.000 0.292 85 V C 1.655 177.799 176.094 0.083 0.000 1.016 85 V CA 0.136 62.508 62.300 0.120 0.000 1.097 85 V CB 0.768 32.686 31.823 0.159 0.000 0.947 85 V HN 0.520 nan 8.190 nan 0.000 0.479 86 V N 0.058 120.002 119.914 0.050 0.000 3.570 86 V HA 0.482 4.602 4.120 -0.001 0.000 0.257 86 V C 0.353 176.460 176.094 0.021 0.000 1.272 86 V CA 0.473 62.787 62.300 0.023 0.000 1.079 86 V CB 0.637 32.454 31.823 -0.010 0.000 0.829 86 V HN 0.766 nan 8.190 nan 0.000 0.454 87 D N 0.081 120.510 120.400 0.049 0.000 2.622 87 D HA 0.527 5.167 4.640 -0.001 0.000 0.255 87 D C -1.423 175.039 176.300 0.270 0.000 1.246 87 D CA -0.311 53.763 54.000 0.123 0.000 0.795 87 D CB 2.760 43.552 40.800 -0.015 0.000 1.369 87 D HN 0.580 nan 8.370 nan 0.000 0.425 88 K N -0.384 120.238 120.400 0.371 0.000 2.555 88 K HA 0.735 5.055 4.320 -0.001 0.000 0.279 88 K C -1.405 175.380 176.600 0.308 0.000 0.986 88 K CA -0.912 55.553 56.287 0.298 0.000 0.880 88 K CB 1.964 34.534 32.500 0.117 0.000 1.474 88 K HN 0.324 nan 8.250 nan 0.000 0.433 89 F N -1.898 118.032 119.950 -0.034 0.000 2.662 89 F HA 0.743 5.269 4.527 -0.001 0.000 0.312 89 F C -1.828 173.925 175.800 -0.078 0.000 1.113 89 F CA -1.191 56.748 58.000 -0.101 0.000 0.951 89 F CB 1.431 40.291 39.000 -0.233 0.000 1.344 89 F HN 0.189 nan 8.300 nan 0.000 0.462 90 V N 1.572 121.572 119.914 0.144 0.000 2.735 90 V HA 0.904 5.023 4.120 -0.001 0.000 0.310 90 V C 0.308 176.505 176.094 0.170 0.000 1.061 90 V CA 0.030 62.364 62.300 0.057 0.000 0.913 90 V CB 0.892 32.734 31.823 0.031 0.000 1.005 90 V HN 1.650 nan 8.190 nan 0.000 0.428 91 G N 4.012 112.890 108.800 0.130 0.000 2.710 91 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.668 91 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.668 91 G C -0.722 174.283 174.900 0.176 0.000 1.320 91 G CA -0.488 44.686 45.100 0.123 0.000 0.860 91 G HN 0.835 nan 8.290 nan 0.000 0.538 92 I N 0.860 121.479 120.570 0.082 0.000 2.529 92 I HA 0.354 4.524 4.170 -0.001 0.000 0.284 92 I C 0.531 176.617 176.117 -0.052 0.000 1.082 92 I CA -0.379 60.947 61.300 0.042 0.000 1.406 92 I CB 0.984 38.991 38.000 0.011 0.000 1.405 92 I HN 0.231 nan 8.210 nan 0.000 0.548 93 K N 4.215 124.525 120.400 -0.150 0.000 2.221 93 K HA 0.375 4.695 4.320 -0.001 0.000 0.243 93 K C -0.752 175.755 176.600 -0.155 0.000 0.968 93 K CA -0.809 55.318 56.287 -0.267 0.000 0.846 93 K CB 1.494 33.639 32.500 -0.592 0.000 1.141 93 K HN 0.649 nan 8.250 nan 0.000 0.434 94 D N -0.930 119.390 120.400 -0.133 0.000 2.411 94 D HA 0.077 4.717 4.640 -0.001 0.000 0.251 94 D C 0.655 176.904 176.300 -0.086 0.000 1.201 94 D CA -0.235 53.713 54.000 -0.085 0.000 0.996 94 D CB 0.679 41.441 40.800 -0.064 0.000 1.101 94 D HN 0.425 nan 8.370 nan 0.000 0.504 95 E N -0.640 119.526 120.200 -0.057 0.000 2.077 95 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 95 E C 1.168 177.744 176.600 -0.040 0.000 0.989 95 E CA 1.294 57.667 56.400 -0.044 0.000 0.800 95 E CB -0.075 29.606 29.700 -0.030 0.000 0.746 95 E HN 0.467 nan 8.360 nan 0.000 0.452 96 D N 0.789 121.165 120.400 -0.040 0.000 2.117 96 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 96 D C 1.966 178.244 176.300 -0.037 0.000 0.987 96 D CA 1.020 55.001 54.000 -0.031 0.000 0.829 96 D CB -0.232 40.551 40.800 -0.028 0.000 0.961 96 D HN 0.227 nan 8.370 nan 0.000 0.460 97 Q N -0.108 119.651 119.800 -0.068 0.000 2.170 97 Q HA -0.053 4.286 4.340 -0.001 0.000 0.203 97 Q C 2.430 178.367 176.000 -0.106 0.000 0.976 97 Q CA 0.598 56.340 55.803 -0.101 0.000 0.858 97 Q CB 0.021 28.653 28.738 -0.177 0.000 0.907 97 Q HN 0.332 nan 8.270 nan 0.000 0.433 98 L N 0.125 121.286 121.223 -0.105 0.000 2.072 98 L HA -0.171 4.169 4.340 -0.001 0.000 0.205 98 L C 2.435 179.340 176.870 0.059 0.000 1.079 98 L CA 1.075 55.885 54.840 -0.049 0.000 0.752 98 L CB -0.266 41.761 42.059 -0.054 0.000 0.906 98 L HN 0.236 nan 8.230 nan 0.000 0.436 99 E N 0.738 120.951 120.200 0.023 0.000 2.051 99 E HA -0.231 4.119 4.350 -0.001 0.000 0.192 99 E C 2.107 178.732 176.600 0.042 0.000 0.991 99 E CA 1.607 58.022 56.400 0.026 0.000 0.799 99 E CB -0.071 29.631 29.700 0.002 0.000 0.748 99 E HN 0.364 nan 8.360 nan 0.000 0.449 100 A N -0.239 122.607 122.820 0.043 0.000 1.933 100 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 100 A C 2.144 179.782 177.584 0.090 0.000 1.175 100 A CA 1.385 53.452 52.037 0.049 0.000 0.628 100 A CB -0.894 18.127 19.000 0.035 0.000 0.814 100 A HN 0.492 nan 8.150 nan 0.000 0.444 101 F N 0.406 120.340 119.950 -0.025 0.000 2.128 101 F HA -0.045 4.482 4.527 -0.001 0.000 0.295 101 F C 1.896 177.714 175.800 0.030 0.000 1.100 101 F CA 1.571 59.578 58.000 0.012 0.000 1.260 101 F CB -0.195 38.819 39.000 0.023 0.000 1.009 101 F HN 0.125 nan 8.300 nan 0.000 0.476 102 L N -0.037 121.264 121.223 0.130 0.000 2.093 102 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 102 L C 2.390 179.238 176.870 -0.037 0.000 1.085 102 L CA 1.302 56.156 54.840 0.024 0.000 0.755 102 L CB -0.670 41.430 42.059 0.070 0.000 0.904 102 L HN 0.043 nan 8.230 nan 0.000 0.435 103 K N 0.143 120.532 120.400 -0.018 0.000 2.097 103 K HA -0.178 4.141 4.320 -0.001 0.000 0.205 103 K C 2.181 178.752 176.600 -0.048 0.000 1.050 103 K CA 0.949 57.221 56.287 -0.026 0.000 0.938 103 K CB -0.010 32.484 32.500 -0.009 0.000 0.718 103 K HN 0.155 nan 8.250 nan 0.000 0.442 104 K N 0.998 121.355 120.400 -0.072 0.000 2.097 104 K HA -0.159 4.161 4.320 -0.001 0.000 0.206 104 K C 2.117 178.639 176.600 -0.131 0.000 1.049 104 K CA 0.871 57.101 56.287 -0.096 0.000 0.933 104 K CB -0.012 32.421 32.500 -0.112 0.000 0.717 104 K HN -0.000 nan 8.250 nan 0.000 0.442 105 L N 1.382 122.492 121.223 -0.189 0.000 2.044 105 L HA -0.075 4.264 4.340 -0.001 0.000 0.205 105 L C 1.917 178.728 176.870 -0.097 0.000 1.075 105 L CA 1.453 56.184 54.840 -0.181 0.000 0.747 105 L CB -0.276 41.634 42.059 -0.249 0.000 0.903 105 L HN 0.160 nan 8.230 nan 0.000 0.435 106 I N -0.454 120.073 120.570 -0.071 0.000 2.286 106 I HA 0.010 4.179 4.170 -0.001 0.000 0.248 106 I C 1.246 177.343 176.117 -0.032 0.000 1.115 106 I CA 0.902 62.177 61.300 -0.041 0.000 1.392 106 I CB -0.626 37.358 38.000 -0.027 0.000 1.065 106 I HN 0.513 nan 8.210 nan 0.000 0.418 107 G N 0.000 108.779 108.800 -0.036 0.000 5.446 107 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 107 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 107 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925