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 1hwr_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.326 177.300 0.043 0.000 1.155 1 P CA 0.000 63.134 63.100 0.057 0.000 0.800 1 P CB 0.000 31.733 31.700 0.055 0.000 0.726 2 Q N 1.047 120.873 119.800 0.043 0.000 2.261 2 Q HA 0.224 nan 4.340 nan 0.000 0.252 2 Q C -0.796 175.232 176.000 0.048 0.000 0.915 2 Q CA -0.297 55.533 55.803 0.044 0.000 0.915 2 Q CB 0.922 29.689 28.738 0.048 0.000 1.204 2 Q HN 0.009 8.305 8.270 0.044 0.000 0.421 3 V N 4.518 124.460 119.914 0.046 0.000 2.487 3 V HA 0.206 nan 4.120 nan 0.000 0.298 3 V C 0.022 176.156 176.094 0.066 0.000 1.028 3 V CA -0.927 61.404 62.300 0.051 0.000 0.860 3 V CB 0.989 32.830 31.823 0.030 0.000 0.991 3 V HN 0.167 8.382 8.190 0.041 0.000 0.427 4 T N 2.723 117.342 114.554 0.108 0.000 2.824 4 T HA 0.287 nan 4.350 nan 0.000 0.277 4 T C 0.146 174.903 174.700 0.095 0.000 0.975 4 T CA -1.298 60.886 62.100 0.140 0.000 0.966 4 T CB 0.952 70.013 68.868 0.322 0.000 1.054 4 T HN 0.049 8.361 8.240 0.119 0.000 0.533 5 L N -0.619 120.590 121.223 -0.022 0.000 3.289 5 L HA 0.452 nan 4.340 nan 0.000 0.291 5 L C -0.033 176.702 176.870 -0.225 0.000 1.279 5 L CA -0.743 54.023 54.840 -0.124 0.000 1.025 5 L CB -0.768 41.177 42.059 -0.190 0.000 1.413 5 L HN 0.435 8.601 8.230 -0.105 0.000 0.593 6 W N -0.599 120.697 121.300 -0.006 0.000 2.519 6 W HA -0.147 nan 4.660 nan 0.000 0.266 6 W C 0.554 177.069 176.519 -0.006 0.000 1.253 6 W CA 0.823 58.164 57.345 -0.006 0.000 1.274 6 W CB 0.156 29.614 29.460 -0.003 0.000 1.114 6 W HN -0.116 8.156 8.180 0.268 0.069 0.596 7 Q N -0.695 119.218 119.800 0.187 0.000 2.445 7 Q HA 0.248 nan 4.340 nan 0.000 0.281 7 Q C -0.917 175.112 176.000 0.049 0.000 1.101 7 Q CA -1.327 54.539 55.803 0.105 0.000 0.833 7 Q CB 2.093 30.892 28.738 0.101 0.000 1.416 7 Q HN -0.729 7.605 8.270 0.171 0.039 0.451 8 R N 1.470 121.987 120.500 0.029 0.000 2.491 8 R HA 0.214 nan 4.340 nan 0.000 0.283 8 R C -1.423 174.883 176.300 0.011 0.000 1.072 8 R CA -1.964 54.140 56.100 0.007 0.000 1.048 8 R CB -0.651 29.651 30.300 0.003 0.000 0.983 8 R HN 0.262 8.552 8.270 0.033 0.000 0.450 9 P HA 0.179 nan 4.420 nan 0.000 0.266 9 P C -1.955 175.346 177.300 0.001 0.000 1.586 9 P CA -0.191 62.911 63.100 0.004 0.000 1.088 9 P CB -0.350 31.347 31.700 -0.005 0.000 1.584 10 L N 4.089 125.316 121.223 0.006 0.000 2.325 10 L HA 0.729 nan 4.340 nan 0.000 0.278 10 L C -0.659 176.214 176.870 0.005 0.000 1.023 10 L CA -1.034 53.808 54.840 0.002 0.000 0.811 10 L CB 1.974 44.035 42.059 0.004 0.000 1.249 10 L HN -0.436 7.802 8.230 0.013 0.000 0.431 11 V N -1.866 118.048 119.914 0.001 0.000 2.962 11 V HA 0.561 nan 4.120 nan 0.000 0.313 11 V C -1.113 174.985 176.094 0.006 0.000 1.099 11 V CA -2.619 59.685 62.300 0.006 0.000 0.971 11 V CB 3.943 35.768 31.823 0.003 0.000 1.028 11 V HN 0.572 8.760 8.190 -0.003 0.000 0.430 12 T N 4.190 118.751 114.554 0.012 0.000 2.907 12 T HA 0.527 nan 4.350 nan 0.000 0.298 12 T C -0.823 173.883 174.700 0.010 0.000 1.017 12 T CA 1.233 63.337 62.100 0.008 0.000 1.118 12 T CB -0.095 68.779 68.868 0.010 0.000 0.948 12 T HN 0.228 8.479 8.240 0.018 0.000 0.531 13 I N -2.143 118.428 120.570 0.002 0.000 2.569 13 I HA 0.976 nan 4.170 nan 0.000 0.296 13 I C -2.455 173.661 176.117 -0.003 0.000 1.028 13 I CA -2.271 59.030 61.300 0.002 0.000 1.082 13 I CB 2.826 40.822 38.000 -0.007 0.000 1.264 13 I HN 0.788 8.996 8.210 -0.003 0.000 0.429 14 K N 5.006 125.407 120.400 0.001 0.000 2.265 14 K HA 0.674 nan 4.320 nan 0.000 0.267 14 K C -2.171 174.422 176.600 -0.013 0.000 0.994 14 K CA -1.156 55.127 56.287 -0.006 0.000 0.860 14 K CB 2.478 34.977 32.500 -0.001 0.000 1.099 14 K HN 0.678 8.822 8.250 0.008 0.111 0.448 15 I N 6.104 126.659 120.570 -0.025 0.000 2.569 15 I HA 0.326 nan 4.170 nan 0.000 0.290 15 I C -0.795 175.291 176.117 -0.052 0.000 1.088 15 I CA -1.218 60.058 61.300 -0.040 0.000 1.047 15 I CB 2.941 40.908 38.000 -0.054 0.000 1.237 15 I HN 0.841 8.927 8.210 -0.027 0.108 0.421 16 G N 8.792 117.561 108.800 -0.052 0.000 2.321 16 G HA2 -0.459 nan 3.960 nan 0.000 0.287 16 G HA3 -0.459 nan 3.960 nan 0.000 0.287 16 G C 0.093 174.971 174.900 -0.037 0.000 1.018 16 G CA 1.132 46.199 45.100 -0.055 0.000 0.855 16 G HN 0.975 9.239 8.290 -0.043 0.000 0.507 17 G N -2.995 105.790 108.800 -0.025 0.000 2.234 17 G HA2 -0.500 nan 3.960 nan 0.000 0.260 17 G HA3 -0.500 nan 3.960 nan 0.000 0.260 17 G C -0.083 174.805 174.900 -0.020 0.000 0.987 17 G CA -0.018 45.071 45.100 -0.018 0.000 0.625 17 G HN 0.295 8.556 8.290 -0.023 0.015 0.532 18 Q N -0.599 119.184 119.800 -0.028 0.000 2.205 18 Q HA 0.205 nan 4.340 nan 0.000 0.249 18 Q C -1.580 174.406 176.000 -0.024 0.000 0.948 18 Q CA -1.076 54.711 55.803 -0.028 0.000 0.895 18 Q CB 2.049 30.764 28.738 -0.039 0.000 1.249 18 Q HN 0.107 8.144 8.270 -0.035 0.212 0.458 19 L N 1.385 122.596 121.223 -0.020 0.000 2.341 19 L HA 0.664 nan 4.340 nan 0.000 0.278 19 L C -1.175 175.685 176.870 -0.017 0.000 1.005 19 L CA -0.744 54.088 54.840 -0.015 0.000 0.818 19 L CB 1.482 43.534 42.059 -0.010 0.000 1.259 19 L HN 0.031 8.249 8.230 -0.020 0.000 0.418 20 K N 2.702 123.093 120.400 -0.016 0.000 2.495 20 K HA 0.354 nan 4.320 nan 0.000 0.268 20 K C -2.237 174.356 176.600 -0.012 0.000 1.008 20 K CA -2.095 54.182 56.287 -0.018 0.000 0.882 20 K CB 4.363 36.848 32.500 -0.025 0.000 1.443 20 K HN 0.520 8.762 8.250 -0.013 0.000 0.447 21 E N 0.325 120.518 120.200 -0.012 0.000 2.242 21 E HA 0.732 nan 4.350 nan 0.000 0.275 21 E C -1.243 175.349 176.600 -0.012 0.000 1.002 21 E CA -0.747 55.647 56.400 -0.009 0.000 0.841 21 E CB 2.416 32.112 29.700 -0.006 0.000 1.109 21 E HN 0.324 8.675 8.360 -0.014 0.000 0.394 22 A N 1.023 123.837 122.820 -0.011 0.000 2.549 22 A HA 0.651 nan 4.320 nan 0.000 0.297 22 A C -2.724 174.852 177.584 -0.012 0.000 1.061 22 A CA -0.894 51.135 52.037 -0.014 0.000 0.690 22 A CB 3.690 22.681 19.000 -0.016 0.000 1.287 22 A HN 0.535 8.680 8.150 -0.007 0.000 0.402 23 L N 1.074 122.288 121.223 -0.014 0.000 2.289 23 L HA 0.783 nan 4.340 nan 0.000 0.285 23 L C -1.790 175.069 176.870 -0.017 0.000 1.049 23 L CA -1.546 53.285 54.840 -0.014 0.000 0.804 23 L CB 2.690 44.740 42.059 -0.015 0.000 1.195 23 L HN 0.636 8.747 8.230 -0.016 0.109 0.428 24 L N 5.751 126.963 121.223 -0.018 0.000 2.313 24 L HA 0.260 nan 4.340 nan 0.000 0.282 24 L C -0.859 175.997 176.870 -0.023 0.000 1.092 24 L CA -0.011 54.816 54.840 -0.022 0.000 0.831 24 L CB -0.208 41.836 42.059 -0.025 0.000 1.159 24 L HN 0.380 8.600 8.230 -0.016 0.000 0.442 25 D N 4.426 124.813 120.400 -0.022 0.000 2.420 25 D HA 0.283 nan 4.640 nan 0.000 0.255 25 D C 0.468 176.756 176.300 -0.021 0.000 1.185 25 D CA -0.979 53.007 54.000 -0.022 0.000 0.904 25 D CB 2.004 42.793 40.800 -0.019 0.000 1.102 25 D HN 0.554 8.911 8.370 -0.021 0.000 0.534 26 T N 0.769 115.308 114.554 -0.024 0.000 3.118 26 T HA 0.108 nan 4.350 nan 0.000 0.260 26 T C 0.720 175.408 174.700 -0.019 0.000 1.139 26 T CA 0.978 63.066 62.100 -0.020 0.000 1.085 26 T CB -0.429 68.426 68.868 -0.022 0.000 0.934 26 T HN 0.464 8.686 8.240 -0.029 0.000 0.518 27 G N 1.092 109.878 108.800 -0.023 0.000 2.777 27 G HA2 0.018 nan 3.960 nan 0.000 0.211 27 G HA3 0.018 nan 3.960 nan 0.000 0.211 27 G C -1.216 173.677 174.900 -0.012 0.000 1.149 27 G CA -0.133 44.955 45.100 -0.020 0.000 0.785 27 G HN -0.416 7.999 8.290 -0.025 -0.139 0.536 28 A N 0.380 123.194 122.820 -0.009 0.000 2.292 28 A HA 0.330 nan 4.320 nan 0.000 0.319 28 A C -0.476 177.108 177.584 0.001 0.000 1.206 28 A CA -1.251 50.784 52.037 -0.003 0.000 0.835 28 A CB 1.596 20.594 19.000 -0.004 0.000 1.164 28 A HN -0.680 7.411 8.150 -0.011 0.053 0.505 29 D N 2.285 122.689 120.400 0.005 0.000 2.277 29 D HA -0.168 nan 4.640 nan 0.000 0.208 29 D C -0.325 175.981 176.300 0.010 0.000 0.962 29 D CA 2.082 56.086 54.000 0.008 0.000 0.865 29 D CB 0.390 41.196 40.800 0.011 0.000 0.939 29 D HN 0.540 8.914 8.370 0.007 0.000 0.510 30 D N -3.246 117.161 120.400 0.012 0.000 2.477 30 D HA 0.252 nan 4.640 nan 0.000 0.234 30 D C -0.900 175.407 176.300 0.012 0.000 1.048 30 D CA -1.038 52.972 54.000 0.016 0.000 0.959 30 D CB 3.182 43.995 40.800 0.022 0.000 1.408 30 D HN -0.570 7.754 8.370 0.010 0.051 0.496 31 T N 1.984 116.546 114.554 0.014 0.000 2.758 31 T HA 0.244 nan 4.350 nan 0.000 0.285 31 T C -1.930 172.776 174.700 0.009 0.000 0.981 31 T CA -0.247 61.858 62.100 0.007 0.000 0.965 31 T CB 0.918 69.790 68.868 0.006 0.000 0.927 31 T HN 0.478 8.731 8.240 0.021 0.000 0.448 32 V N 7.850 127.765 119.914 0.001 0.000 2.577 32 V HA 0.953 nan 4.120 nan 0.000 0.303 32 V C -2.597 173.487 176.094 -0.015 0.000 1.042 32 V CA -1.679 60.620 62.300 -0.001 0.000 0.872 32 V CB 2.897 34.722 31.823 0.003 0.000 0.998 32 V HN 0.202 8.390 8.190 -0.004 0.000 0.423 33 L N 7.444 128.651 121.223 -0.026 0.000 2.354 33 L HA 0.768 nan 4.340 nan 0.000 0.269 33 L C -0.629 176.214 176.870 -0.046 0.000 1.005 33 L CA -2.783 52.033 54.840 -0.040 0.000 0.819 33 L CB 2.938 44.963 42.059 -0.058 0.000 1.311 33 L HN 0.675 8.891 8.230 -0.024 0.000 0.423 34 E N 2.320 122.493 120.200 -0.046 0.000 2.422 34 E HA -0.224 nan 4.350 nan 0.000 0.260 34 E C -0.516 176.045 176.600 -0.065 0.000 1.108 34 E CA 0.360 56.731 56.400 -0.048 0.000 0.943 34 E CB 0.486 30.160 29.700 -0.042 0.000 0.961 34 E HN 0.378 9.110 8.360 -0.042 -0.398 0.443 35 E N 1.322 121.483 120.200 -0.066 0.000 2.568 35 E HA -0.256 nan 4.350 nan 0.000 0.262 35 E C -1.483 175.068 176.600 -0.081 0.000 0.961 35 E CA 1.652 58.003 56.400 -0.082 0.000 0.945 35 E CB 0.103 29.758 29.700 -0.074 0.000 0.924 35 E HN 0.160 8.486 8.360 -0.056 0.000 0.467 36 M N -2.400 117.138 119.600 -0.103 0.000 3.147 36 M HA 0.286 nan 4.480 nan 0.000 0.276 36 M C -1.743 174.485 176.300 -0.120 0.000 1.211 36 M CA -1.097 54.145 55.300 -0.097 0.000 0.820 36 M CB 3.476 36.015 32.600 -0.102 0.000 1.621 36 M HN -0.396 7.818 8.290 -0.127 0.000 0.507 37 S N -0.164 115.476 115.700 -0.100 0.000 2.457 37 S HA 0.382 nan 4.470 nan 0.000 0.289 37 S C -0.851 173.671 174.600 -0.130 0.000 1.163 37 S CA -0.244 57.902 58.200 -0.089 0.000 1.078 37 S CB 0.438 63.611 63.200 -0.043 0.000 0.987 37 S HN 0.118 8.378 8.310 -0.083 0.000 0.482 38 L N 3.084 124.207 121.223 -0.167 0.000 2.371 38 L HA 0.572 nan 4.340 nan 0.000 0.262 38 L C -1.919 174.947 176.870 -0.008 0.000 1.006 38 L CA -3.206 51.492 54.840 -0.236 0.000 0.818 38 L CB 2.393 44.012 42.059 -0.733 0.000 1.354 38 L HN 0.445 8.610 8.230 -0.109 0.000 0.415 39 P HA 0.428 nan 4.420 nan 0.000 0.285 39 P C -1.181 176.301 177.300 0.304 0.000 1.269 39 P CA -0.563 62.636 63.100 0.164 0.000 0.844 39 P CB 0.777 32.532 31.700 0.092 0.000 1.094 40 G N -0.945 108.023 108.800 0.280 0.000 2.371 40 G HA2 -0.228 nan 3.960 nan 0.000 0.663 40 G HA3 -0.228 nan 3.960 nan 0.000 0.663 40 G C -1.405 173.640 174.900 0.242 0.000 1.311 40 G CA -0.753 44.499 45.100 0.254 0.000 0.985 40 G HN -0.066 8.368 8.290 0.240 0.000 0.566 41 R N -1.301 119.262 120.500 0.105 0.000 2.603 41 R HA 0.431 nan 4.340 nan 0.000 0.225 41 R C -1.023 175.226 176.300 -0.084 0.000 1.300 41 R CA -0.880 55.215 56.100 -0.009 0.000 1.075 41 R CB 1.022 31.256 30.300 -0.111 0.000 1.663 41 R HN 0.305 8.626 8.270 0.084 0.000 0.546 42 W N -5.692 115.395 121.300 -0.355 0.000 3.189 42 W HA 0.156 nan 4.660 nan 0.000 0.314 42 W C -2.375 173.983 176.519 -0.268 0.000 1.204 42 W CA -0.482 56.546 57.345 -0.528 0.000 1.171 42 W CB 0.992 29.922 29.460 -0.884 0.000 1.394 42 W HN -0.189 7.722 8.180 -0.449 0.000 0.568 43 K N -0.581 119.925 120.400 0.177 0.000 2.328 43 K HA 0.600 nan 4.320 nan 0.000 0.246 43 K C -2.322 174.463 176.600 0.308 0.000 0.955 43 K CA -3.262 53.094 56.287 0.114 0.000 0.817 43 K CB 2.422 34.940 32.500 0.029 0.000 1.208 43 K HN 0.288 8.630 8.250 0.154 0.000 0.432 44 P HA 0.461 nan 4.420 nan 0.000 0.296 44 P C -1.493 175.885 177.300 0.129 0.000 1.306 44 P CA -0.865 62.380 63.100 0.242 0.000 0.818 44 P CB 0.616 32.449 31.700 0.222 0.000 0.969 45 K N 2.207 122.675 120.400 0.114 0.000 2.522 45 K HA 0.411 nan 4.320 nan 0.000 0.275 45 K C -1.973 174.675 176.600 0.080 0.000 1.006 45 K CA -1.210 55.124 56.287 0.078 0.000 0.890 45 K CB 4.732 37.273 32.500 0.068 0.000 1.475 45 K HN 0.507 8.832 8.250 0.124 0.000 0.441 46 M N -1.755 117.886 119.600 0.070 0.000 2.593 46 M HA 0.834 nan 4.480 nan 0.000 0.290 46 M C -1.479 174.871 176.300 0.083 0.000 1.244 46 M CA -1.379 53.975 55.300 0.090 0.000 0.857 46 M CB 4.238 36.910 32.600 0.119 0.000 1.738 46 M HN -0.159 8.164 8.290 0.053 0.000 0.461 47 I N -3.631 117.000 120.570 0.101 0.000 2.934 47 I HA 0.631 nan 4.170 nan 0.000 0.306 47 I C -2.471 173.711 176.117 0.110 0.000 1.110 47 I CA -2.461 58.889 61.300 0.084 0.000 1.019 47 I CB 4.044 42.078 38.000 0.057 0.000 1.227 47 I HN 0.976 9.256 8.210 0.117 0.000 0.434 48 G N 0.609 109.462 108.800 0.089 0.000 2.434 48 G HA2 0.508 nan 3.960 nan 0.000 0.330 48 G HA3 0.508 nan 3.960 nan 0.000 0.330 48 G C -1.363 173.572 174.900 0.059 0.000 1.155 48 G CA -0.761 44.399 45.100 0.100 0.000 0.917 48 G HN 0.328 8.657 8.290 0.065 0.000 0.493 49 G N -1.860 106.970 108.800 0.051 0.000 2.975 49 G HA2 0.476 nan 3.960 nan 0.000 0.291 49 G HA3 0.476 nan 3.960 nan 0.000 0.291 49 G C -1.421 173.492 174.900 0.020 0.000 1.334 49 G CA -0.783 44.331 45.100 0.023 0.000 0.843 49 G HN -0.639 7.692 8.290 0.069 0.000 0.548 50 I N -3.897 116.676 120.570 0.005 0.000 2.519 50 I HA 0.254 nan 4.170 nan 0.000 0.287 50 I C 0.843 176.956 176.117 -0.007 0.000 1.047 50 I CA -0.199 61.102 61.300 0.003 0.000 1.381 50 I CB 0.267 38.264 38.000 -0.005 0.000 1.417 50 I HN 0.050 8.259 8.210 -0.002 0.000 0.540 51 G N 4.998 113.793 108.800 -0.007 0.000 3.211 51 G HA2 -0.249 nan 3.960 nan 0.000 0.206 51 G HA3 -0.249 nan 3.960 nan 0.000 0.206 51 G C -0.570 174.298 174.900 -0.053 0.000 1.418 51 G CA -0.640 44.441 45.100 -0.032 0.000 0.958 51 G HN 0.624 8.917 8.290 0.005 0.000 0.567 52 G N -0.096 108.676 108.800 -0.046 0.000 2.368 52 G HA2 0.034 nan 3.960 nan 0.000 0.269 52 G HA3 0.034 nan 3.960 nan 0.000 0.269 52 G C -2.626 172.259 174.900 -0.026 0.000 1.291 52 G CA -0.481 44.595 45.100 -0.039 0.000 0.903 52 G HN -0.722 7.509 8.290 -0.029 0.041 0.483 53 F N -0.556 119.394 119.950 0.001 0.000 2.410 53 F HA 0.630 nan 4.527 nan 0.000 0.349 53 F C -0.525 175.277 175.800 0.004 0.000 1.117 53 F CA -2.324 55.678 58.000 0.003 0.000 1.104 53 F CB 0.646 39.649 39.000 0.005 0.000 1.122 53 F HN -0.102 7.661 8.300 -0.895 0.000 0.483 54 I N -0.720 119.907 120.570 0.095 0.000 2.525 54 I HA 0.425 nan 4.170 nan 0.000 0.301 54 I C -1.328 174.856 176.117 0.111 0.000 0.992 54 I CA -1.403 59.923 61.300 0.042 0.000 1.162 54 I CB 2.851 40.848 38.000 -0.004 0.000 1.332 54 I HN 0.636 8.919 8.210 0.123 0.000 0.458 55 K N 4.688 125.148 120.400 0.101 0.000 2.185 55 K HA 0.439 nan 4.320 nan 0.000 0.271 55 K C -1.715 174.918 176.600 0.056 0.000 1.013 55 K CA -0.216 56.130 56.287 0.098 0.000 0.943 55 K CB 0.685 33.248 32.500 0.106 0.000 0.998 55 K HN 0.043 8.333 8.250 0.066 0.000 0.468 56 V N 3.950 123.900 119.914 0.060 0.000 3.202 56 V HA 0.557 nan 4.120 nan 0.000 0.306 56 V C -2.109 174.011 176.094 0.043 0.000 1.283 56 V CA -1.612 60.708 62.300 0.033 0.000 1.065 56 V CB 5.371 37.221 31.823 0.044 0.000 1.079 56 V HN 0.716 8.955 8.190 0.082 0.000 0.448 57 R N -0.428 120.075 120.500 0.006 0.000 2.387 57 R HA 0.573 nan 4.340 nan 0.000 0.314 57 R C -1.734 174.640 176.300 0.122 0.000 0.958 57 R CA -1.811 54.316 56.100 0.044 0.000 0.846 57 R CB 1.871 32.037 30.300 -0.223 0.000 1.147 57 R HN 0.485 8.749 8.270 -0.010 0.000 0.447 58 Q N 4.874 124.753 119.800 0.132 0.000 2.293 58 Q HA 0.121 nan 4.340 nan 0.000 0.263 58 Q C -1.310 174.728 176.000 0.062 0.000 1.002 58 Q CA 0.148 56.021 55.803 0.117 0.000 0.910 58 Q CB 1.586 30.376 28.738 0.085 0.000 1.185 58 Q HN 0.826 9.082 8.270 0.165 0.113 0.401 59 Y N 7.190 127.543 120.300 0.088 0.000 2.377 59 Y HA 0.188 nan 4.550 nan 0.000 0.339 59 Y C -1.581 174.357 175.900 0.063 0.000 1.011 59 Y CA -0.491 57.664 58.100 0.090 0.000 1.093 59 Y CB 2.837 41.327 38.460 0.050 0.000 1.201 59 Y HN 0.894 9.258 8.280 0.312 0.102 0.455 60 D N 1.666 122.181 120.400 0.192 0.000 2.414 60 D HA 0.232 nan 4.640 nan 0.000 0.241 60 D C -0.482 175.896 176.300 0.130 0.000 1.008 60 D CA -1.296 52.779 54.000 0.125 0.000 1.001 60 D CB 2.132 42.977 40.800 0.074 0.000 1.277 60 D HN 0.132 8.617 8.370 0.192 0.000 0.538 61 Q N -3.308 116.545 119.800 0.090 0.000 2.461 61 Q HA -0.384 nan 4.340 nan 0.000 0.273 61 Q C -0.982 175.065 176.000 0.079 0.000 1.163 61 Q CA 1.127 56.975 55.803 0.075 0.000 0.929 61 Q CB -1.583 27.196 28.738 0.068 0.000 1.334 61 Q HN 0.472 8.786 8.270 0.074 0.000 0.499 62 I N -1.878 118.741 120.570 0.082 0.000 2.498 62 I HA 0.149 nan 4.170 nan 0.000 0.301 62 I C -1.933 174.203 176.117 0.032 0.000 0.984 62 I CA -1.467 59.868 61.300 0.059 0.000 1.204 62 I CB 2.594 40.631 38.000 0.062 0.000 1.362 62 I HN -0.176 7.977 8.210 0.083 0.107 0.471 63 L N 7.487 128.721 121.223 0.018 0.000 2.282 63 L HA 0.775 nan 4.340 nan 0.000 0.288 63 L C -1.842 175.030 176.870 0.004 0.000 1.033 63 L CA -0.566 54.283 54.840 0.015 0.000 0.807 63 L CB 1.178 43.246 42.059 0.016 0.000 1.209 63 L HN 0.070 8.308 8.230 0.013 0.000 0.423 64 I N 3.974 124.548 120.570 0.008 0.000 2.689 64 I HA 0.619 nan 4.170 nan 0.000 0.299 64 I C -1.771 174.356 176.117 0.017 0.000 1.059 64 I CA -2.217 59.086 61.300 0.004 0.000 1.055 64 I CB 2.735 40.736 38.000 0.002 0.000 1.243 64 I HN 1.112 9.221 8.210 0.015 0.110 0.425 65 E N 3.001 123.212 120.200 0.018 0.000 2.176 65 E HA 0.700 nan 4.350 nan 0.000 0.267 65 E C -1.481 175.143 176.600 0.041 0.000 0.893 65 E CA -1.226 55.196 56.400 0.036 0.000 0.761 65 E CB 2.903 32.621 29.700 0.029 0.000 1.133 65 E HN 0.343 8.708 8.360 0.009 0.000 0.409 66 I N 3.583 124.192 120.570 0.065 0.000 2.410 66 I HA 0.276 nan 4.170 nan 0.000 0.286 66 I C -0.623 175.547 176.117 0.088 0.000 1.009 66 I CA -1.260 60.064 61.300 0.041 0.000 1.111 66 I CB 2.608 40.608 38.000 -0.000 0.000 1.262 66 I HN 1.068 9.221 8.210 0.098 0.116 0.443 67 C N 9.863 129.210 119.300 0.079 0.000 4.114 67 C HA -0.362 nan 4.460 nan 0.000 0.300 67 C C 1.256 176.375 174.990 0.215 0.000 1.423 67 C CA 1.175 60.277 59.018 0.141 0.000 2.034 67 C CB -2.269 25.555 27.740 0.141 0.000 1.299 67 C HN 1.025 9.282 8.230 0.047 0.000 0.727 68 G N -1.202 107.668 108.800 0.117 0.000 2.343 68 G HA2 -0.430 nan 3.960 nan 0.000 0.264 68 G HA3 -0.430 nan 3.960 nan 0.000 0.264 68 G C -0.189 174.768 174.900 0.095 0.000 0.989 68 G CA 0.938 46.083 45.100 0.074 0.000 0.627 68 G HN 0.396 8.753 8.290 0.079 -0.019 0.549 69 H N 1.893 120.965 119.070 0.003 0.000 2.790 69 H HA -0.072 nan 4.556 nan 0.000 0.358 69 H C -0.432 174.899 175.328 0.004 0.000 1.103 69 H CA 0.428 56.479 56.048 0.004 0.000 1.426 69 H CB 1.033 30.798 29.762 0.006 0.000 1.424 69 H HN -0.181 8.233 8.280 0.506 0.170 0.599 70 K N 1.219 121.686 120.400 0.112 0.000 2.168 70 K HA 0.747 nan 4.320 nan 0.000 0.239 70 K C -1.540 175.095 176.600 0.058 0.000 0.999 70 K CA -0.939 55.388 56.287 0.067 0.000 0.900 70 K CB 2.939 35.463 32.500 0.040 0.000 1.111 70 K HN 0.177 8.489 8.250 0.104 0.000 0.452 71 A N -0.782 122.062 122.820 0.039 0.000 2.590 71 A HA 0.536 nan 4.320 nan 0.000 0.294 71 A C -2.569 175.031 177.584 0.026 0.000 1.046 71 A CA 0.168 52.224 52.037 0.031 0.000 0.684 71 A CB 3.401 22.417 19.000 0.026 0.000 1.279 71 A HN 0.781 8.951 8.150 0.034 0.000 0.415 72 I N -0.159 120.427 120.570 0.026 0.000 2.545 72 I HA 0.598 nan 4.170 nan 0.000 0.292 72 I C -0.958 175.178 176.117 0.031 0.000 1.040 72 I CA -1.364 59.954 61.300 0.029 0.000 1.068 72 I CB 3.511 41.529 38.000 0.031 0.000 1.251 72 I HN -0.220 8.196 8.210 0.026 -0.191 0.424 73 G N 4.302 113.125 108.800 0.038 0.000 2.428 73 G HA2 0.039 nan 3.960 nan 0.000 0.304 73 G HA3 0.039 nan 3.960 nan 0.000 0.304 73 G C -2.805 172.128 174.900 0.056 0.000 1.303 73 G CA 0.524 45.648 45.100 0.040 0.000 0.825 73 G HN 0.500 8.713 8.290 0.040 0.101 0.484 74 T N 2.475 117.063 114.554 0.058 0.000 2.814 74 T HA 0.320 nan 4.350 nan 0.000 0.297 74 T C -0.642 174.105 174.700 0.078 0.000 0.956 74 T CA 1.121 63.270 62.100 0.080 0.000 1.123 74 T CB -0.224 68.685 68.868 0.069 0.000 0.902 74 T HN -0.124 8.144 8.240 0.047 0.000 0.528 75 V N 2.337 122.317 119.914 0.110 0.000 2.667 75 V HA 0.965 nan 4.120 nan 0.000 0.308 75 V C -1.640 174.530 176.094 0.127 0.000 1.048 75 V CA -3.001 59.345 62.300 0.077 0.000 0.928 75 V CB 2.260 34.091 31.823 0.014 0.000 1.004 75 V HN 0.480 8.666 8.190 0.170 0.106 0.444 76 L N 4.523 125.794 121.223 0.080 0.000 2.296 76 L HA 0.744 nan 4.340 nan 0.000 0.286 76 L C -1.230 175.666 176.870 0.045 0.000 1.023 76 L CA -1.008 53.883 54.840 0.086 0.000 0.812 76 L CB 0.994 43.086 42.059 0.055 0.000 1.223 76 L HN 0.179 8.437 8.230 0.045 0.000 0.421 77 V N 0.059 120.000 119.914 0.046 0.000 2.769 77 V HA 0.946 nan 4.120 nan 0.000 0.312 77 V C -1.540 174.530 176.094 -0.038 0.000 1.058 77 V CA -3.434 58.849 62.300 -0.028 0.000 0.952 77 V CB 2.848 34.615 31.823 -0.094 0.000 1.019 77 V HN 0.152 8.407 8.190 0.110 0.000 0.445 78 G N 0.016 108.788 108.800 -0.046 0.000 2.321 78 G HA2 0.320 nan 3.960 nan 0.000 0.296 78 G HA3 0.320 nan 3.960 nan 0.000 0.296 78 G C -3.579 171.299 174.900 -0.037 0.000 1.287 78 G CA 0.874 45.949 45.100 -0.041 0.000 0.846 78 G HN -0.020 8.241 8.290 -0.047 0.000 0.508 79 P HA 0.141 nan 4.420 nan 0.000 0.241 79 P C -1.354 175.927 177.300 -0.030 0.000 1.760 79 P CA -0.300 62.780 63.100 -0.033 0.000 1.081 79 P CB -1.940 29.739 31.700 -0.034 0.000 1.975 80 T N 1.099 115.636 114.554 -0.029 0.000 2.928 80 T HA 0.381 nan 4.350 nan 0.000 0.284 80 T C -0.526 174.157 174.700 -0.027 0.000 1.008 80 T CA -3.295 58.790 62.100 -0.026 0.000 1.057 80 T CB -0.192 68.662 68.868 -0.023 0.000 1.018 80 T HN -0.341 7.839 8.240 -0.031 0.042 0.493 81 P HA -0.001 nan 4.420 nan 0.000 0.221 81 P C -0.969 176.318 177.300 -0.022 0.000 1.150 81 P CA 1.060 64.146 63.100 -0.024 0.000 0.800 81 P CB 0.062 31.748 31.700 -0.023 0.000 0.787 82 V N -6.593 113.308 119.914 -0.021 0.000 2.876 82 V HA 0.179 nan 4.120 nan 0.000 0.312 82 V C -1.724 174.358 176.094 -0.021 0.000 1.085 82 V CA -2.943 59.345 62.300 -0.020 0.000 0.945 82 V CB 2.132 33.944 31.823 -0.018 0.000 1.017 82 V HN -0.793 7.385 8.190 -0.021 0.000 0.428 83 N N 1.084 119.771 118.700 -0.021 0.000 2.472 83 N HA 0.488 nan 4.740 nan 0.000 0.277 83 N C -1.265 174.234 175.510 -0.019 0.000 1.081 83 N CA 0.473 53.509 53.050 -0.022 0.000 0.973 83 N CB 1.433 39.904 38.487 -0.025 0.000 1.105 83 N HN 0.279 8.648 8.380 -0.020 0.000 0.470 84 I N 3.460 124.019 120.570 -0.017 0.000 2.465 84 I HA 0.601 nan 4.170 nan 0.000 0.291 84 I C -1.383 174.727 176.117 -0.013 0.000 1.014 84 I CA -0.909 60.382 61.300 -0.015 0.000 1.093 84 I CB 3.537 41.529 38.000 -0.012 0.000 1.267 84 I HN 0.926 9.016 8.210 -0.017 0.109 0.431 85 I N 6.732 127.293 120.570 -0.014 0.000 2.354 85 I HA 0.396 nan 4.170 nan 0.000 0.286 85 I C -1.381 174.728 176.117 -0.013 0.000 1.007 85 I CA -1.279 60.013 61.300 -0.014 0.000 1.167 85 I CB 1.041 39.030 38.000 -0.019 0.000 1.320 85 I HN 0.484 8.685 8.210 -0.016 0.000 0.458 86 G N 4.494 113.289 108.800 -0.008 0.000 2.932 86 G HA2 0.733 nan 3.960 nan 0.000 0.283 86 G HA3 0.733 nan 3.960 nan 0.000 0.283 86 G C -0.199 174.698 174.900 -0.004 0.000 1.336 86 G CA -1.534 43.562 45.100 -0.006 0.000 1.056 86 G HN -0.154 8.133 8.290 -0.005 0.000 0.522 87 R N -0.473 120.026 120.500 -0.002 0.000 2.237 87 R HA -0.350 nan 4.340 nan 0.000 0.219 87 R C 2.331 178.632 176.300 0.002 0.000 1.080 87 R CA 3.234 59.333 56.100 -0.001 0.000 0.995 87 R CB -0.134 30.167 30.300 0.002 0.000 0.875 87 R HN 0.666 8.831 8.270 -0.001 0.104 0.462 88 N N 0.425 119.129 118.700 0.006 0.000 2.244 88 N HA -0.248 nan 4.740 nan 0.000 0.183 88 N C 0.869 176.384 175.510 0.007 0.000 1.016 88 N CA 2.752 55.807 53.050 0.009 0.000 0.866 88 N CB -0.801 37.695 38.487 0.015 0.000 0.980 88 N HN -0.467 7.879 8.380 0.006 0.037 0.430 89 L N -2.257 118.967 121.223 0.002 0.000 2.408 89 L HA 0.080 nan 4.340 nan 0.000 0.215 89 L C 1.367 178.229 176.870 -0.013 0.000 1.081 89 L CA 1.448 56.286 54.840 -0.002 0.000 0.840 89 L CB 0.589 42.647 42.059 -0.003 0.000 1.002 89 L HN -0.597 7.626 8.230 0.001 0.008 0.468 90 L N -0.684 120.529 121.223 -0.017 0.000 2.201 90 L HA -0.413 nan 4.340 nan 0.000 0.212 90 L C 1.706 178.562 176.870 -0.023 0.000 1.105 90 L CA 3.880 58.703 54.840 -0.028 0.000 0.775 90 L CB -0.709 41.336 42.059 -0.023 0.000 0.913 90 L HN -0.372 7.851 8.230 -0.012 0.000 0.440 91 T N 0.465 115.013 114.554 -0.010 0.000 2.867 91 T HA -0.226 nan 4.350 nan 0.000 0.268 91 T C 1.463 176.162 174.700 -0.001 0.000 1.057 91 T CA 3.639 65.737 62.100 -0.003 0.000 1.136 91 T CB -0.371 68.498 68.868 0.003 0.000 0.874 91 T HN -0.278 7.953 8.240 -0.006 0.005 0.466 92 Q N -1.183 118.617 119.800 -0.000 0.000 2.269 92 Q HA -0.066 nan 4.340 nan 0.000 0.201 92 Q C 1.751 177.755 176.000 0.007 0.000 0.946 92 Q CA 2.130 57.938 55.803 0.009 0.000 0.877 92 Q CB 0.708 29.455 28.738 0.015 0.000 0.963 92 Q HN -0.385 7.753 8.270 -0.003 0.130 0.472 93 I N -8.676 111.882 120.570 -0.020 0.000 3.428 93 I HA 0.015 nan 4.170 nan 0.000 0.286 93 I C 0.129 176.214 176.117 -0.053 0.000 1.287 93 I CA 0.215 61.482 61.300 -0.055 0.000 1.396 93 I CB 0.128 38.028 38.000 -0.167 0.000 1.062 93 I HN -0.337 7.857 8.210 -0.026 0.000 0.471 94 G N -1.145 107.640 108.800 -0.025 0.000 2.165 94 G HA2 -0.403 nan 3.960 nan 0.000 0.226 94 G HA3 -0.403 nan 3.960 nan 0.000 0.226 94 G C -1.004 173.884 174.900 -0.020 0.000 1.035 94 G CA -0.181 44.914 45.100 -0.008 0.000 0.744 94 G HN -0.650 7.531 8.290 -0.021 0.097 0.501 95 A N 0.385 123.186 122.820 -0.033 0.000 2.351 95 A HA 0.341 nan 4.320 nan 0.000 0.257 95 A C -1.475 176.106 177.584 -0.006 0.000 1.087 95 A CA 0.684 52.703 52.037 -0.030 0.000 0.798 95 A CB 0.939 19.915 19.000 -0.040 0.000 1.033 95 A HN 0.050 8.071 8.150 -0.035 0.108 0.488 96 T N -1.723 112.833 114.554 0.004 0.000 2.901 96 T HA 0.209 nan 4.350 nan 0.000 0.293 96 T C -0.697 174.024 174.700 0.035 0.000 1.084 96 T CA -1.138 60.975 62.100 0.021 0.000 1.008 96 T CB 1.787 70.669 68.868 0.022 0.000 1.170 96 T HN 0.072 8.311 8.240 -0.000 0.000 0.509 97 L N 1.264 122.524 121.223 0.061 0.000 2.329 97 L HA 0.416 nan 4.340 nan 0.000 0.279 97 L C -0.740 176.218 176.870 0.146 0.000 1.014 97 L CA -0.589 54.309 54.840 0.098 0.000 0.814 97 L CB 2.222 44.342 42.059 0.102 0.000 1.257 97 L HN 0.138 8.405 8.230 0.063 0.000 0.424 98 N N 3.027 121.822 118.700 0.157 0.000 2.346 98 N HA 0.294 nan 4.740 nan 0.000 0.289 98 N C -1.359 174.317 175.510 0.277 0.000 1.027 98 N CA 0.151 53.289 53.050 0.147 0.000 0.864 98 N CB 1.665 40.191 38.487 0.065 0.000 1.370 98 N HN 0.166 8.625 8.380 0.131 0.000 0.481 99 F N 0.000 119.947 119.950 -0.005 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 99 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 99 F HN 0.000 8.254 8.300 -0.076 0.000 0.574