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 1met_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PFNIIGRNLL TQIGCTLNF 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 0.000 177.323 177.300 0.039 0.000 1.155 1 P CA 0.000 63.129 63.100 0.048 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 Q N 0.996 120.818 119.800 0.037 0.000 2.267 2 Q HA 0.247 nan 4.340 nan 0.000 0.255 2 Q C -0.727 175.300 176.000 0.044 0.000 0.923 2 Q CA -0.261 55.566 55.803 0.039 0.000 0.925 2 Q CB 0.824 29.586 28.738 0.040 0.000 1.195 2 Q HN 0.011 8.303 8.270 0.036 0.000 0.417 3 V N 5.539 125.478 119.914 0.043 0.000 2.444 3 V HA 0.215 nan 4.120 nan 0.000 0.294 3 V C -0.002 176.123 176.094 0.053 0.000 1.022 3 V CA -0.700 61.628 62.300 0.046 0.000 0.850 3 V CB 0.657 32.498 31.823 0.030 0.000 0.992 3 V HN 0.225 8.438 8.190 0.038 0.000 0.426 4 T N 2.710 117.317 114.554 0.089 0.000 2.810 4 T HA 0.319 nan 4.350 nan 0.000 0.277 4 T C 0.237 174.961 174.700 0.040 0.000 0.973 4 T CA -1.388 60.772 62.100 0.100 0.000 0.949 4 T CB 1.237 70.260 68.868 0.260 0.000 1.075 4 T HN 0.098 8.400 8.240 0.104 0.000 0.537 5 L N -1.067 120.088 121.223 -0.113 0.000 3.202 5 L HA 0.364 nan 4.340 nan 0.000 0.278 5 L C 0.187 176.899 176.870 -0.264 0.000 1.268 5 L CA 0.077 54.813 54.840 -0.173 0.000 1.034 5 L CB -0.127 41.802 42.059 -0.216 0.000 1.407 5 L HN 0.433 8.526 8.230 -0.228 0.000 0.581 6 W N -0.500 120.793 121.300 -0.012 0.000 2.425 6 W HA -0.214 nan 4.660 nan 0.000 0.277 6 W C 0.532 177.041 176.519 -0.017 0.000 1.231 6 W CA 1.091 58.428 57.345 -0.013 0.000 1.248 6 W CB 0.151 29.605 29.460 -0.010 0.000 1.117 6 W HN 0.049 8.232 8.180 0.126 0.072 0.568 7 Q N -1.533 118.372 119.800 0.175 0.000 2.496 7 Q HA 0.225 nan 4.340 nan 0.000 0.286 7 Q C -1.162 174.846 176.000 0.013 0.000 1.103 7 Q CA -1.524 54.328 55.803 0.083 0.000 0.813 7 Q CB 2.294 31.080 28.738 0.080 0.000 1.444 7 Q HN -0.726 7.612 8.270 0.159 0.027 0.443 8 R N 1.585 122.072 120.500 -0.021 0.000 2.585 8 R HA 0.038 nan 4.340 nan 0.000 0.275 8 R C -1.371 174.896 176.300 -0.055 0.000 1.018 8 R CA -0.984 55.078 56.100 -0.063 0.000 1.072 8 R CB -0.483 29.750 30.300 -0.113 0.000 0.953 8 R HN 0.225 8.485 8.270 -0.016 0.000 0.419 9 P HA 0.123 nan 4.420 nan 0.000 0.266 9 P C -2.007 175.261 177.300 -0.052 0.000 1.586 9 P CA -0.203 62.873 63.100 -0.039 0.000 1.088 9 P CB -0.377 31.304 31.700 -0.031 0.000 1.584 10 L N 3.746 124.940 121.223 -0.049 0.000 2.331 10 L HA 0.747 nan 4.340 nan 0.000 0.275 10 L C -0.682 176.172 176.870 -0.026 0.000 1.022 10 L CA -1.042 53.765 54.840 -0.055 0.000 0.812 10 L CB 2.115 44.133 42.059 -0.068 0.000 1.257 10 L HN -0.467 7.742 8.230 -0.036 0.000 0.435 11 V N -2.571 117.332 119.914 -0.020 0.000 3.160 11 V HA 0.604 nan 4.120 nan 0.000 0.310 11 V C -1.362 174.728 176.094 -0.007 0.000 1.181 11 V CA -2.771 59.526 62.300 -0.005 0.000 1.047 11 V CB 4.172 36.002 31.823 0.011 0.000 1.068 11 V HN 0.453 8.627 8.190 -0.027 0.000 0.441 12 T N 3.176 117.727 114.554 -0.004 0.000 2.817 12 T HA 0.671 nan 4.350 nan 0.000 0.293 12 T C -0.867 173.833 174.700 -0.001 0.000 0.964 12 T CA 0.573 62.670 62.100 -0.006 0.000 1.085 12 T CB -0.286 68.576 68.868 -0.010 0.000 0.921 12 T HN 0.347 8.585 8.240 -0.003 0.000 0.502 13 I N -0.347 120.223 120.570 -0.001 0.000 2.648 13 I HA 0.964 nan 4.170 nan 0.000 0.304 13 I C -2.056 174.057 176.117 -0.005 0.000 1.009 13 I CA -2.491 58.810 61.300 0.001 0.000 1.114 13 I CB 2.668 40.672 38.000 0.007 0.000 1.293 13 I HN 0.924 9.019 8.210 -0.003 0.113 0.449 14 K N 3.485 123.882 120.400 -0.006 0.000 2.265 14 K HA 0.755 nan 4.320 nan 0.000 0.267 14 K C -2.243 174.351 176.600 -0.012 0.000 0.994 14 K CA -1.774 54.507 56.287 -0.011 0.000 0.860 14 K CB 2.111 34.604 32.500 -0.012 0.000 1.099 14 K HN 0.757 8.887 8.250 -0.003 0.118 0.448 15 I N 5.213 125.772 120.570 -0.018 0.000 2.534 15 I HA 0.330 nan 4.170 nan 0.000 0.288 15 I C -1.042 175.052 176.117 -0.039 0.000 1.077 15 I CA -1.628 59.655 61.300 -0.029 0.000 1.051 15 I CB 2.853 40.834 38.000 -0.033 0.000 1.234 15 I HN 0.819 8.908 8.210 -0.019 0.109 0.425 16 G N 9.740 118.514 108.800 -0.044 0.000 2.225 16 G HA2 -0.456 nan 3.960 nan 0.000 0.267 16 G HA3 -0.456 nan 3.960 nan 0.000 0.267 16 G C 0.057 174.937 174.900 -0.033 0.000 1.024 16 G CA 1.010 46.080 45.100 -0.050 0.000 0.784 16 G HN 1.035 9.302 8.290 -0.039 0.000 0.507 17 G N -3.097 105.689 108.800 -0.024 0.000 2.179 17 G HA2 -0.481 nan 3.960 nan 0.000 0.260 17 G HA3 -0.481 nan 3.960 nan 0.000 0.260 17 G C -0.278 174.612 174.900 -0.017 0.000 0.977 17 G CA 0.002 45.091 45.100 -0.018 0.000 0.641 17 G HN 0.295 8.544 8.290 -0.023 0.027 0.533 18 Q N -1.189 118.599 119.800 -0.021 0.000 2.301 18 Q HA 0.278 nan 4.340 nan 0.000 0.267 18 Q C -1.733 174.257 176.000 -0.016 0.000 1.035 18 Q CA -1.535 54.257 55.803 -0.018 0.000 0.856 18 Q CB 3.013 31.737 28.738 -0.023 0.000 1.337 18 Q HN 0.152 8.210 8.270 -0.026 0.197 0.450 19 L N 2.313 123.528 121.223 -0.013 0.000 2.295 19 L HA 0.537 nan 4.340 nan 0.000 0.285 19 L C -1.013 175.852 176.870 -0.009 0.000 1.035 19 L CA -0.433 54.400 54.840 -0.011 0.000 0.806 19 L CB 0.422 42.475 42.059 -0.010 0.000 1.214 19 L HN 0.150 8.373 8.230 -0.012 0.000 0.426 20 K N 2.596 122.992 120.400 -0.007 0.000 2.433 20 K HA 0.441 nan 4.320 nan 0.000 0.252 20 K C -2.018 174.580 176.600 -0.003 0.000 1.015 20 K CA -3.106 53.180 56.287 -0.002 0.000 0.860 20 K CB 3.762 36.263 32.500 0.001 0.000 1.359 20 K HN 0.766 9.012 8.250 -0.007 0.000 0.452 21 E N -0.707 119.491 120.200 -0.002 0.000 2.212 21 E HA 0.756 nan 4.350 nan 0.000 0.270 21 E C -1.447 175.148 176.600 -0.008 0.000 0.956 21 E CA -1.093 55.301 56.400 -0.010 0.000 0.825 21 E CB 3.172 32.859 29.700 -0.022 0.000 1.167 21 E HN 0.310 8.672 8.360 0.002 0.000 0.400 22 A N 0.116 122.925 122.820 -0.017 0.000 2.556 22 A HA 0.746 nan 4.320 nan 0.000 0.294 22 A C -2.387 175.168 177.584 -0.048 0.000 1.091 22 A CA -1.481 50.549 52.037 -0.012 0.000 0.704 22 A CB 3.708 22.717 19.000 0.016 0.000 1.300 22 A HN 0.786 8.924 8.150 -0.020 0.000 0.406 23 L N -0.464 120.720 121.223 -0.064 0.000 2.326 23 L HA 0.595 nan 4.340 nan 0.000 0.278 23 L C -1.229 175.626 176.870 -0.024 0.000 1.092 23 L CA -0.927 53.856 54.840 -0.094 0.000 0.810 23 L CB 1.854 43.831 42.059 -0.136 0.000 1.153 23 L HN 0.681 8.794 8.230 -0.016 0.108 0.439 24 L N 4.826 126.033 121.223 -0.026 0.000 2.278 24 L HA 0.224 nan 4.340 nan 0.000 0.287 24 L C -1.018 175.851 176.870 -0.001 0.000 1.072 24 L CA -0.253 54.585 54.840 -0.004 0.000 0.819 24 L CB -0.533 41.524 42.059 -0.004 0.000 1.176 24 L HN 0.449 8.653 8.230 -0.043 0.000 0.435 25 D N 6.294 126.703 120.400 0.015 0.000 2.389 25 D HA 0.247 nan 4.640 nan 0.000 0.256 25 D C 0.697 177.008 176.300 0.020 0.000 1.239 25 D CA -0.937 53.076 54.000 0.022 0.000 0.925 25 D CB 1.921 42.750 40.800 0.048 0.000 1.145 25 D HN 0.302 8.684 8.370 0.021 0.000 0.542 26 T N 0.661 115.222 114.554 0.011 0.000 2.977 26 T HA -0.125 nan 4.350 nan 0.000 0.271 26 T C 0.878 175.587 174.700 0.014 0.000 1.105 26 T CA 1.954 64.061 62.100 0.012 0.000 1.116 26 T CB -0.346 68.526 68.868 0.008 0.000 0.878 26 T HN 0.507 8.749 8.240 0.004 0.000 0.509 27 G N 0.731 109.540 108.800 0.015 0.000 2.880 27 G HA2 0.007 nan 3.960 nan 0.000 0.209 27 G HA3 0.007 nan 3.960 nan 0.000 0.209 27 G C -1.437 173.476 174.900 0.022 0.000 1.157 27 G CA -0.315 44.794 45.100 0.015 0.000 0.779 27 G HN -0.427 7.989 8.290 0.016 -0.117 0.539 28 A N 0.377 123.214 122.820 0.028 0.000 2.292 28 A HA 0.312 nan 4.320 nan 0.000 0.319 28 A C -0.510 177.091 177.584 0.028 0.000 1.206 28 A CA -1.349 50.707 52.037 0.031 0.000 0.835 28 A CB 1.350 20.375 19.000 0.041 0.000 1.164 28 A HN -0.552 7.589 8.150 0.028 0.025 0.505 29 D N 3.508 123.924 120.400 0.026 0.000 2.144 29 D HA -0.248 nan 4.640 nan 0.000 0.200 29 D C -0.140 176.177 176.300 0.028 0.000 0.978 29 D CA 2.991 57.006 54.000 0.025 0.000 0.833 29 D CB 0.234 41.048 40.800 0.023 0.000 0.961 29 D HN 0.615 9.000 8.370 0.026 0.000 0.470 30 D N -3.911 116.508 120.400 0.031 0.000 2.497 30 D HA 0.300 nan 4.640 nan 0.000 0.243 30 D C -0.846 175.477 176.300 0.039 0.000 1.039 30 D CA -1.015 53.007 54.000 0.035 0.000 1.052 30 D CB 3.115 43.938 40.800 0.038 0.000 1.344 30 D HN -0.510 7.856 8.370 0.032 0.023 0.553 31 T N 2.062 116.641 114.554 0.041 0.000 2.795 31 T HA 0.302 nan 4.350 nan 0.000 0.282 31 T C -1.148 173.577 174.700 0.042 0.000 0.980 31 T CA -0.023 62.102 62.100 0.043 0.000 1.012 31 T CB 1.024 69.916 68.868 0.041 0.000 0.936 31 T HN 0.390 8.656 8.240 0.043 0.000 0.457 32 V N 6.684 126.623 119.914 0.042 0.000 2.531 32 V HA 0.866 nan 4.120 nan 0.000 0.301 32 V C -1.751 174.361 176.094 0.030 0.000 1.034 32 V CA -0.790 61.528 62.300 0.030 0.000 0.865 32 V CB 1.846 33.680 31.823 0.017 0.000 0.995 32 V HN 0.846 8.962 8.190 0.051 0.105 0.424 33 L N 4.586 125.818 121.223 0.014 0.000 2.342 33 L HA 0.689 nan 4.340 nan 0.000 0.271 33 L C -0.352 176.511 176.870 -0.011 0.000 1.008 33 L CA -1.733 53.112 54.840 0.009 0.000 0.818 33 L CB 2.448 44.504 42.059 -0.006 0.000 1.296 33 L HN 1.042 9.171 8.230 0.009 0.106 0.427 34 E N 2.989 123.188 120.200 -0.003 0.000 2.458 34 E HA -0.278 nan 4.350 nan 0.000 0.264 34 E C -0.512 176.066 176.600 -0.037 0.000 1.097 34 E CA 1.120 57.508 56.400 -0.021 0.000 0.973 34 E CB 0.338 30.036 29.700 -0.003 0.000 0.963 34 E HN 0.277 9.067 8.360 0.020 -0.419 0.451 35 E N -0.089 120.082 120.200 -0.048 0.000 2.558 35 E HA -0.171 nan 4.350 nan 0.000 0.255 35 E C -0.746 175.822 176.600 -0.053 0.000 0.968 35 E CA 1.282 57.647 56.400 -0.058 0.000 0.939 35 E CB 0.376 30.041 29.700 -0.058 0.000 0.921 35 E HN 0.214 8.546 8.360 -0.047 0.000 0.477 36 M N 3.131 122.691 119.600 -0.067 0.000 2.631 36 M HA 0.228 nan 4.480 nan 0.000 0.288 36 M C -1.001 175.254 176.300 -0.074 0.000 1.260 36 M CA -1.075 54.183 55.300 -0.070 0.000 0.842 36 M CB 4.188 36.728 32.600 -0.100 0.000 1.743 36 M HN -0.097 8.145 8.290 -0.079 0.000 0.461 37 S N 2.285 117.948 115.700 -0.062 0.000 2.411 37 S HA 0.051 nan 4.470 nan 0.000 0.304 37 S C -0.202 174.340 174.600 -0.097 0.000 1.098 37 S CA -0.451 57.720 58.200 -0.049 0.000 1.068 37 S CB -0.187 62.998 63.200 -0.026 0.000 1.032 37 S HN 0.230 8.507 8.310 -0.056 0.000 0.511 38 L N 7.045 128.176 121.223 -0.152 0.000 2.346 38 L HA 0.411 nan 4.340 nan 0.000 0.276 38 L C -1.816 174.997 176.870 -0.095 0.000 1.006 38 L CA -3.326 51.349 54.840 -0.275 0.000 0.817 38 L CB 2.061 43.670 42.059 -0.750 0.000 1.272 38 L HN -0.016 8.156 8.230 -0.097 0.000 0.421 39 P HA 0.148 nan 4.420 nan 0.000 0.276 39 P C -0.705 176.719 177.300 0.206 0.000 1.243 39 P CA -0.229 62.917 63.100 0.076 0.000 0.768 39 P CB 0.208 31.932 31.700 0.039 0.000 0.856 40 G N 3.657 112.631 108.800 0.289 0.000 2.318 40 G HA2 -0.218 nan 3.960 nan 0.000 0.367 40 G HA3 -0.218 nan 3.960 nan 0.000 0.367 40 G C -2.167 172.968 174.900 0.391 0.000 1.260 40 G CA -0.559 44.726 45.100 0.308 0.000 1.055 40 G HN -0.180 8.267 8.290 0.260 0.000 0.484 41 R N 0.073 120.699 120.500 0.209 0.000 2.873 41 R HA 0.444 nan 4.340 nan 0.000 0.264 41 R C -1.538 174.681 176.300 -0.134 0.000 1.026 41 R CA -1.524 54.553 56.100 -0.038 0.000 1.002 41 R CB 2.469 32.665 30.300 -0.174 0.000 1.174 41 R HN 0.099 8.484 8.270 0.192 0.000 0.488 42 W N -2.539 118.551 121.300 -0.349 0.000 3.074 42 W HA 0.387 nan 4.660 nan 0.000 0.332 42 W C -1.863 174.488 176.519 -0.281 0.000 1.253 42 W CA -1.092 55.922 57.345 -0.552 0.000 1.180 42 W CB 1.935 30.757 29.460 -1.063 0.000 1.445 42 W HN -0.107 7.562 8.180 -0.851 0.000 0.573 43 K N 0.054 120.581 120.400 0.212 0.000 2.221 43 K HA 0.544 nan 4.320 nan 0.000 0.258 43 K C -1.966 174.885 176.600 0.420 0.000 0.944 43 K CA -3.237 53.155 56.287 0.175 0.000 0.823 43 K CB 1.383 33.921 32.500 0.063 0.000 1.113 43 K HN 0.150 8.494 8.250 0.158 0.000 0.431 44 P HA 0.358 nan 4.420 nan 0.000 0.275 44 P C -1.545 175.855 177.300 0.167 0.000 1.227 44 P CA -0.507 62.800 63.100 0.346 0.000 0.781 44 P CB 0.559 32.498 31.700 0.397 0.000 0.906 45 K N 2.683 123.153 120.400 0.116 0.000 2.480 45 K HA 0.360 nan 4.320 nan 0.000 0.258 45 K C -1.975 174.684 176.600 0.099 0.000 0.990 45 K CA -1.301 55.039 56.287 0.090 0.000 0.857 45 K CB 4.083 36.626 32.500 0.072 0.000 1.384 45 K HN 0.823 9.029 8.250 0.095 0.101 0.446 46 M N 2.205 121.872 119.600 0.111 0.000 2.395 46 M HA 0.750 nan 4.480 nan 0.000 0.307 46 M C -1.051 175.335 176.300 0.143 0.000 1.091 46 M CA -0.888 54.520 55.300 0.179 0.000 0.919 46 M CB 2.771 35.538 32.600 0.279 0.000 1.662 46 M HN 0.013 8.353 8.290 0.084 0.000 0.440 47 I N -2.349 118.315 120.570 0.157 0.000 2.846 47 I HA 0.739 nan 4.170 nan 0.000 0.307 47 I C -1.591 174.617 176.117 0.153 0.000 1.053 47 I CA -2.160 59.206 61.300 0.111 0.000 1.050 47 I CB 3.827 41.866 38.000 0.064 0.000 1.239 47 I HN 0.766 9.083 8.210 0.178 0.000 0.439 48 G N 0.195 109.059 108.800 0.107 0.000 2.482 48 G HA2 0.804 nan 3.960 nan 0.000 0.317 48 G HA3 0.804 nan 3.960 nan 0.000 0.317 48 G C -1.178 173.760 174.900 0.064 0.000 1.241 48 G CA -0.859 44.312 45.100 0.118 0.000 0.967 48 G HN -0.013 8.319 8.290 0.071 0.000 0.482 49 G N -0.120 108.713 108.800 0.054 0.000 3.135 49 G HA2 0.612 nan 3.960 nan 0.000 0.278 49 G HA3 0.612 nan 3.960 nan 0.000 0.278 49 G C -0.760 174.153 174.900 0.022 0.000 1.302 49 G CA -1.160 43.955 45.100 0.025 0.000 0.880 49 G HN 0.331 8.664 8.290 0.072 0.000 0.574 50 I N -4.519 116.056 120.570 0.008 0.000 2.696 50 I HA 0.190 nan 4.170 nan 0.000 0.284 50 I C 0.562 176.681 176.117 0.004 0.000 1.129 50 I CA 1.129 62.434 61.300 0.008 0.000 1.410 50 I CB -0.029 37.972 38.000 0.003 0.000 1.399 50 I HN 0.310 8.521 8.210 0.002 0.000 0.579 51 G N 4.700 113.506 108.800 0.010 0.000 2.336 51 G HA2 -0.284 nan 3.960 nan 0.000 0.233 51 G HA3 -0.284 nan 3.960 nan 0.000 0.233 51 G C -0.681 174.235 174.900 0.026 0.000 1.053 51 G CA -0.700 44.404 45.100 0.006 0.000 0.625 51 G HN 0.644 8.943 8.290 0.015 0.000 0.511 52 G N -0.688 108.142 108.800 0.051 0.000 2.332 52 G HA2 -0.027 nan 3.960 nan 0.000 0.265 52 G HA3 -0.027 nan 3.960 nan 0.000 0.265 52 G C -3.179 171.824 174.900 0.171 0.000 1.329 52 G CA -0.338 44.834 45.100 0.121 0.000 0.949 52 G HN -0.603 7.631 8.290 0.042 0.081 0.476 53 F N -1.159 118.779 119.950 -0.020 0.000 2.561 53 F HA 0.987 nan 4.527 nan 0.000 0.321 53 F C -1.493 174.293 175.800 -0.024 0.000 1.065 53 F CA -2.930 55.058 58.000 -0.019 0.000 0.934 53 F CB 2.643 41.636 39.000 -0.012 0.000 1.215 53 F HN -0.122 8.263 8.300 0.142 0.000 0.471 54 I N -3.542 116.980 120.570 -0.080 0.000 2.846 54 I HA 0.468 nan 4.170 nan 0.000 0.307 54 I C -1.447 174.633 176.117 -0.061 0.000 1.053 54 I CA -1.756 59.415 61.300 -0.215 0.000 1.050 54 I CB 3.850 41.767 38.000 -0.138 0.000 1.239 54 I HN 0.975 9.144 8.210 0.111 0.107 0.439 55 K N 2.724 123.056 120.400 -0.113 0.000 2.201 55 K HA 0.483 nan 4.320 nan 0.000 0.278 55 K C -0.872 175.702 176.600 -0.044 0.000 1.027 55 K CA -0.181 56.101 56.287 -0.008 0.000 0.909 55 K CB 0.846 33.339 32.500 -0.012 0.000 1.062 55 K HN 0.098 8.233 8.250 -0.192 0.000 0.465 56 V N 4.724 124.625 119.914 -0.021 0.000 2.962 56 V HA 0.440 nan 4.120 nan 0.000 0.313 56 V C -1.974 174.062 176.094 -0.097 0.000 1.099 56 V CA -2.238 60.026 62.300 -0.060 0.000 0.971 56 V CB 4.880 36.697 31.823 -0.011 0.000 1.028 56 V HN 0.978 9.074 8.190 0.026 0.110 0.430 57 R N 2.854 123.235 120.500 -0.197 0.000 2.338 57 R HA 0.593 nan 4.340 nan 0.000 0.317 57 R C -1.820 174.432 176.300 -0.081 0.000 0.968 57 R CA -1.618 54.303 56.100 -0.299 0.000 0.849 57 R CB 1.728 31.470 30.300 -0.929 0.000 1.128 57 R HN 0.739 8.902 8.270 -0.178 0.000 0.448 58 Q N 5.090 124.897 119.800 0.011 0.000 2.274 58 Q HA 0.405 nan 4.340 nan 0.000 0.256 58 Q C -1.483 174.510 176.000 -0.010 0.000 0.927 58 Q CA -0.641 55.197 55.803 0.058 0.000 0.939 58 Q CB 2.366 31.147 28.738 0.072 0.000 1.201 58 Q HN 0.903 9.113 8.270 0.093 0.115 0.426 59 Y N 7.440 127.802 120.300 0.103 0.000 2.350 59 Y HA 0.208 nan 4.550 nan 0.000 0.338 59 Y C -1.858 174.088 175.900 0.076 0.000 0.961 59 Y CA -0.939 57.228 58.100 0.112 0.000 1.100 59 Y CB 2.747 41.257 38.460 0.084 0.000 1.179 59 Y HN 0.855 9.325 8.280 0.317 0.000 0.454 60 D N 2.262 122.787 120.400 0.208 0.000 2.268 60 D HA 0.189 nan 4.640 nan 0.000 0.249 60 D C -0.400 175.978 176.300 0.130 0.000 1.008 60 D CA -0.959 53.123 54.000 0.136 0.000 0.939 60 D CB 1.038 41.890 40.800 0.087 0.000 1.170 60 D HN 0.081 8.567 8.370 0.194 0.000 0.468 61 Q N -3.505 116.350 119.800 0.091 0.000 2.463 61 Q HA -0.390 nan 4.340 nan 0.000 0.299 61 Q C -0.730 175.314 176.000 0.073 0.000 1.353 61 Q CA 0.958 56.805 55.803 0.073 0.000 0.828 61 Q CB -1.382 27.395 28.738 0.064 0.000 1.157 61 Q HN 0.498 8.816 8.270 0.080 0.000 0.436 62 I N -0.679 119.934 120.570 0.072 0.000 2.365 62 I HA 0.054 nan 4.170 nan 0.000 0.291 62 I C -0.700 175.434 176.117 0.028 0.000 1.004 62 I CA -2.379 58.948 61.300 0.044 0.000 1.311 62 I CB 0.457 38.478 38.000 0.035 0.000 1.401 62 I HN 0.408 8.554 8.210 0.078 0.110 0.491 63 L N 7.188 128.421 121.223 0.017 0.000 2.361 63 L HA 0.303 nan 4.340 nan 0.000 0.278 63 L C -1.516 175.359 176.870 0.008 0.000 1.113 63 L CA 0.034 54.883 54.840 0.015 0.000 0.849 63 L CB 0.444 42.510 42.059 0.011 0.000 1.155 63 L HN 0.453 8.691 8.230 0.013 0.000 0.452 64 I N 4.666 125.245 120.570 0.016 0.000 2.498 64 I HA 0.360 nan 4.170 nan 0.000 0.290 64 I C -1.694 174.436 176.117 0.022 0.000 1.032 64 I CA -1.243 60.066 61.300 0.014 0.000 1.073 64 I CB 2.566 40.577 38.000 0.018 0.000 1.251 64 I HN 1.026 9.138 8.210 0.023 0.112 0.426 65 E N 6.134 126.342 120.200 0.014 0.000 2.109 65 E HA 0.574 nan 4.350 nan 0.000 0.278 65 E C -1.214 175.398 176.600 0.020 0.000 0.954 65 E CA -1.033 55.378 56.400 0.018 0.000 0.779 65 E CB 1.747 31.446 29.700 -0.001 0.000 1.093 65 E HN 0.551 8.914 8.360 0.006 0.000 0.401 66 I N 3.943 124.540 120.570 0.046 0.000 2.406 66 I HA 0.429 nan 4.170 nan 0.000 0.290 66 I C 0.021 176.175 176.117 0.061 0.000 0.999 66 I CA -0.869 60.463 61.300 0.054 0.000 1.124 66 I CB 1.400 39.449 38.000 0.081 0.000 1.289 66 I HN 0.656 8.910 8.210 0.074 0.000 0.441 67 C N 8.547 127.856 119.300 0.015 0.000 0.168 67 C HA -0.364 nan 4.460 nan 0.000 0.017 67 C C 0.836 175.718 174.990 -0.180 0.000 0.171 67 C CA 2.213 61.198 59.018 -0.055 0.000 0.499 67 C CB -1.221 26.517 27.740 -0.003 0.000 3.212 67 C HN 0.774 9.010 8.230 0.011 0.000 1.118 68 G N 0.138 108.669 108.800 -0.448 0.000 3.181 68 G HA2 0.026 nan 3.960 nan 0.000 0.219 68 G HA3 0.026 nan 3.960 nan 0.000 0.219 68 G C -1.385 173.290 174.900 -0.374 0.000 1.182 68 G CA 0.083 44.946 45.100 -0.395 0.000 0.791 68 G HN 0.198 8.105 8.290 -0.639 0.000 0.537 69 H N 0.889 119.960 119.070 0.003 0.000 2.472 69 H HA 0.211 nan 4.556 nan 0.000 0.338 69 H C -1.030 174.301 175.328 0.004 0.000 1.133 69 H CA -1.180 54.871 56.048 0.004 0.000 1.216 69 H CB 2.061 31.826 29.762 0.005 0.000 1.497 69 H HN -0.094 7.901 8.280 -0.140 0.201 0.500 70 K N 3.067 123.541 120.400 0.124 0.000 2.118 70 K HA 0.690 nan 4.320 nan 0.000 0.254 70 K C -1.386 175.254 176.600 0.067 0.000 0.961 70 K CA -0.722 55.607 56.287 0.071 0.000 0.876 70 K CB 1.839 34.366 32.500 0.045 0.000 1.077 70 K HN 0.334 8.667 8.250 0.140 0.000 0.440 71 A N 1.476 124.325 122.820 0.048 0.000 2.606 71 A HA 0.587 nan 4.320 nan 0.000 0.293 71 A C -2.471 175.133 177.584 0.033 0.000 1.082 71 A CA -0.632 51.428 52.037 0.039 0.000 0.685 71 A CB 3.720 22.743 19.000 0.039 0.000 1.284 71 A HN 0.763 8.938 8.150 0.042 0.000 0.408 72 I N -0.068 120.521 120.570 0.031 0.000 2.545 72 I HA 0.557 nan 4.170 nan 0.000 0.292 72 I C -0.856 175.282 176.117 0.036 0.000 1.040 72 I CA -1.076 60.243 61.300 0.033 0.000 1.068 72 I CB 2.970 40.989 38.000 0.032 0.000 1.251 72 I HN -0.260 8.160 8.210 0.030 -0.193 0.424 73 G N 5.044 113.870 108.800 0.043 0.000 2.488 73 G HA2 0.209 nan 3.960 nan 0.000 0.301 73 G HA3 0.209 nan 3.960 nan 0.000 0.301 73 G C -2.527 172.411 174.900 0.063 0.000 1.339 73 G CA -0.222 44.906 45.100 0.047 0.000 0.803 73 G HN 0.190 8.461 8.290 0.044 0.046 0.482 74 T N 2.105 116.698 114.554 0.065 0.000 2.869 74 T HA 0.620 nan 4.350 nan 0.000 0.295 74 T C -0.470 174.281 174.700 0.085 0.000 0.987 74 T CA 0.964 63.116 62.100 0.087 0.000 1.109 74 T CB 0.446 69.358 68.868 0.074 0.000 0.932 74 T HN 0.185 8.458 8.240 0.055 0.000 0.518 75 V N 1.094 121.077 119.914 0.115 0.000 2.823 75 V HA 1.053 nan 4.120 nan 0.000 0.312 75 V C -2.016 174.157 176.094 0.132 0.000 1.072 75 V CA -2.641 59.716 62.300 0.095 0.000 0.937 75 V CB 3.359 35.216 31.823 0.057 0.000 1.013 75 V HN 0.712 9.001 8.190 0.165 0.000 0.430 76 L N 3.511 124.787 121.223 0.088 0.000 2.307 76 L HA 0.754 nan 4.340 nan 0.000 0.284 76 L C -1.110 175.790 176.870 0.051 0.000 1.023 76 L CA -1.212 53.676 54.840 0.079 0.000 0.810 76 L CB 1.634 43.720 42.059 0.045 0.000 1.231 76 L HN 0.455 8.723 8.230 0.063 0.000 0.423 77 V N 1.931 121.871 119.914 0.044 0.000 2.555 77 V HA 0.805 nan 4.120 nan 0.000 0.302 77 V C -0.978 175.075 176.094 -0.068 0.000 1.038 77 V CA -1.826 60.467 62.300 -0.011 0.000 0.887 77 V CB 1.852 33.673 31.823 -0.003 0.000 0.991 77 V HN 0.729 8.850 8.190 0.063 0.108 0.434 78 G N 2.846 111.603 108.800 -0.071 0.000 2.320 78 G HA2 0.346 nan 3.960 nan 0.000 0.296 78 G HA3 0.346 nan 3.960 nan 0.000 0.296 78 G C -3.397 171.453 174.900 -0.084 0.000 1.306 78 G CA 0.886 45.931 45.100 -0.091 0.000 0.836 78 G HN 0.799 9.055 8.290 -0.057 0.000 0.517 79 P HA 0.094 nan 4.420 nan 0.000 0.228 79 P C -1.375 175.856 177.300 -0.114 0.000 1.748 79 P CA -0.778 62.263 63.100 -0.098 0.000 0.909 79 P CB -1.662 29.975 31.700 -0.106 0.000 1.882 80 T N 2.775 117.263 114.554 -0.111 0.000 2.913 80 T HA 0.265 nan 4.350 nan 0.000 0.297 80 T C -0.429 174.150 174.700 -0.202 0.000 1.029 80 T CA -2.971 59.032 62.100 -0.162 0.000 1.104 80 T CB 0.746 69.538 68.868 -0.125 0.000 0.964 80 T HN -0.299 7.808 8.240 -0.088 0.080 0.532 81 P HA 0.090 nan 4.420 nan 0.000 0.233 81 P C -1.453 175.649 177.300 -0.330 0.000 1.167 81 P CA 0.850 63.733 63.100 -0.362 0.000 0.770 81 P CB 0.102 31.516 31.700 -0.476 0.000 0.837 82 F N -6.343 113.597 119.950 -0.017 0.000 2.858 82 F HA 0.145 nan 4.527 nan 0.000 0.319 82 F C -2.860 172.932 175.800 -0.013 0.000 1.166 82 F CA -2.573 55.419 58.000 -0.014 0.000 0.899 82 F CB 0.562 39.555 39.000 -0.011 0.000 1.332 82 F HN -0.668 7.277 8.300 -0.534 0.036 0.461 83 N N -0.467 118.442 118.700 0.348 0.000 2.458 83 N HA 0.383 nan 4.740 nan 0.000 0.270 83 N C -1.343 174.290 175.510 0.205 0.000 1.102 83 N CA 0.617 53.779 53.050 0.187 0.000 0.967 83 N CB 0.628 39.173 38.487 0.096 0.000 1.078 83 N HN 0.465 9.042 8.380 0.327 0.000 0.471 84 I N 4.827 125.493 120.570 0.160 0.000 2.389 84 I HA 0.488 nan 4.170 nan 0.000 0.288 84 I C -1.157 175.005 176.117 0.076 0.000 0.999 84 I CA -0.803 60.579 61.300 0.137 0.000 1.129 84 I CB 2.222 40.307 38.000 0.143 0.000 1.288 84 I HN 0.981 9.157 8.210 0.120 0.107 0.444 85 I N 8.186 128.790 120.570 0.056 0.000 2.297 85 I HA 0.378 nan 4.170 nan 0.000 0.291 85 I C -0.682 175.458 176.117 0.037 0.000 1.033 85 I CA -2.597 58.727 61.300 0.041 0.000 1.253 85 I CB -1.566 36.452 38.000 0.031 0.000 1.396 85 I HN 0.827 9.068 8.210 0.052 0.000 0.476 86 G N 5.081 113.903 108.800 0.037 0.000 2.568 86 G HA2 0.553 nan 3.960 nan 0.000 0.293 86 G HA3 0.553 nan 3.960 nan 0.000 0.293 86 G C 0.408 175.323 174.900 0.026 0.000 1.347 86 G CA -1.624 43.496 45.100 0.033 0.000 1.039 86 G HN 0.218 8.531 8.290 0.038 0.000 0.523 87 R N 0.221 120.735 120.500 0.024 0.000 2.127 87 R HA -0.484 nan 4.340 nan 0.000 0.238 87 R C 2.578 178.889 176.300 0.018 0.000 1.134 87 R CA 4.022 60.134 56.100 0.019 0.000 0.975 87 R CB -0.130 30.181 30.300 0.018 0.000 0.865 87 R HN 0.768 8.943 8.270 0.025 0.110 0.447 88 N N -1.275 117.438 118.700 0.022 0.000 2.348 88 N HA -0.320 nan 4.740 nan 0.000 0.185 88 N C 1.003 176.526 175.510 0.022 0.000 1.019 88 N CA 2.782 55.846 53.050 0.023 0.000 0.880 88 N CB -0.668 37.836 38.487 0.028 0.000 0.965 88 N HN -0.028 8.367 8.380 0.025 0.000 0.437 89 L N -3.099 118.138 121.223 0.022 0.000 2.425 89 L HA 0.110 nan 4.340 nan 0.000 0.215 89 L C 1.539 178.417 176.870 0.012 0.000 1.065 89 L CA 0.638 55.491 54.840 0.021 0.000 0.842 89 L CB 0.847 42.922 42.059 0.027 0.000 1.033 89 L HN -0.538 7.673 8.230 0.024 0.033 0.474 90 L N 0.171 121.401 121.223 0.012 0.000 2.127 90 L HA -0.384 nan 4.340 nan 0.000 0.211 90 L C 1.909 178.774 176.870 -0.008 0.000 1.089 90 L CA 3.255 58.096 54.840 0.003 0.000 0.757 90 L CB -1.021 41.043 42.059 0.008 0.000 0.899 90 L HN -0.009 8.231 8.230 0.016 0.000 0.434 91 T N -4.199 110.353 114.554 -0.003 0.000 2.951 91 T HA -0.259 nan 4.350 nan 0.000 0.268 91 T C 3.111 177.800 174.700 -0.017 0.000 1.073 91 T CA 3.357 65.452 62.100 -0.008 0.000 1.134 91 T CB -0.551 68.317 68.868 -0.001 0.000 0.884 91 T HN 0.104 8.342 8.240 0.005 0.005 0.479 92 Q N 1.717 121.509 119.800 -0.012 0.000 2.187 92 Q HA -0.131 nan 4.340 nan 0.000 0.199 92 Q C 1.388 177.364 176.000 -0.040 0.000 0.957 92 Q CA 2.185 57.980 55.803 -0.014 0.000 0.857 92 Q CB 0.419 29.160 28.738 0.004 0.000 0.929 92 Q HN -0.183 7.921 8.270 -0.004 0.164 0.453 93 I N -8.841 111.693 120.570 -0.059 0.000 3.810 93 I HA 0.062 nan 4.170 nan 0.000 0.322 93 I C 0.198 176.205 176.117 -0.184 0.000 1.288 93 I CA -0.550 60.658 61.300 -0.152 0.000 1.143 93 I CB -0.415 37.507 38.000 -0.130 0.000 1.012 93 I HN -0.706 7.483 8.210 -0.036 0.000 0.423 94 G N 0.216 108.956 108.800 -0.101 0.000 2.221 94 G HA2 -0.372 nan 3.960 nan 0.000 0.265 94 G HA3 -0.372 nan 3.960 nan 0.000 0.265 94 G C -0.294 174.564 174.900 -0.069 0.000 1.041 94 G CA 0.341 45.392 45.100 -0.082 0.000 0.807 94 G HN -0.526 7.504 8.290 -0.069 0.219 0.502 95 C N -0.954 118.314 119.300 -0.053 0.000 2.527 95 C HA 0.267 nan 4.460 nan 0.000 0.396 95 C C 0.215 175.197 174.990 -0.014 0.000 1.289 95 C CA 0.363 59.362 59.018 -0.032 0.000 2.047 95 C CB -0.082 27.646 27.740 -0.021 0.000 2.568 95 C HN -0.250 7.951 8.230 -0.048 0.000 0.573 96 T N 5.396 119.947 114.554 -0.005 0.000 2.930 96 T HA 0.276 nan 4.350 nan 0.000 0.290 96 T C -1.307 173.407 174.700 0.023 0.000 1.052 96 T CA -1.005 61.099 62.100 0.006 0.000 1.017 96 T CB 1.671 70.539 68.868 -0.000 0.000 1.137 96 T HN 0.251 8.487 8.240 -0.007 0.000 0.511 97 L N 1.066 122.313 121.223 0.040 0.000 2.329 97 L HA 0.424 nan 4.340 nan 0.000 0.279 97 L C -0.845 176.082 176.870 0.095 0.000 1.014 97 L CA -0.413 54.473 54.840 0.076 0.000 0.814 97 L CB 2.043 44.157 42.059 0.093 0.000 1.257 97 L HN 0.161 8.413 8.230 0.036 0.000 0.424 98 N N 3.871 122.644 118.700 0.121 0.000 2.260 98 N HA 0.345 nan 4.740 nan 0.000 0.293 98 N C -1.665 173.968 175.510 0.206 0.000 1.058 98 N CA -0.008 53.094 53.050 0.086 0.000 0.824 98 N CB 2.256 40.764 38.487 0.035 0.000 1.551 98 N HN 0.219 8.668 8.380 0.116 0.000 0.475 99 F N 0.000 119.945 119.950 -0.009 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 99 F HN 0.000 8.151 8.300 -0.248 0.000 0.574