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 4icb_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKSPEELKGI FEKYAAKEGD PNQLSKEELK LLLQTEFPSL LKGPSTLDEL DATA SEQUENCE FEELDKNGDG EVSFEEFQVL VKKISQ 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 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.359 176.300 0.098 0.000 0.000 0 M CA 0.000 55.348 55.300 0.081 0.000 0.000 0 M CB 0.000 32.665 32.600 0.108 0.000 0.000 1 K N 1.733 122.198 120.400 0.109 0.000 2.464 1 K HA 0.723 5.039 4.320 -0.007 0.000 0.253 1 K C -0.033 176.629 176.600 0.104 0.000 0.933 1 K CA -0.248 56.113 56.287 0.124 0.000 0.801 1 K CB 2.493 35.106 32.500 0.190 0.000 1.271 1 K HN 0.652 nan 8.250 nan 0.000 0.430 2 S N 0.980 116.736 115.700 0.094 0.000 2.600 2 S HA 0.187 4.652 4.470 -0.007 0.000 0.265 2 S C -1.914 172.754 174.600 0.113 0.000 1.325 2 S CA -0.961 57.288 58.200 0.083 0.000 1.002 2 S CB 0.737 63.977 63.200 0.066 0.000 0.921 2 S HN 0.329 nan 8.310 nan 0.000 0.554 3 P HA -0.107 nan 4.420 nan 0.000 0.215 3 P C 1.428 178.822 177.300 0.156 0.000 1.153 3 P CA 1.230 64.425 63.100 0.159 0.000 0.853 3 P CB 0.031 31.809 31.700 0.131 0.000 0.788 4 E N 0.194 120.448 120.200 0.091 0.000 2.110 4 E HA -0.225 4.121 4.350 -0.007 0.000 0.193 4 E C 2.031 178.667 176.600 0.059 0.000 0.988 4 E CA 1.367 57.797 56.400 0.048 0.000 0.804 4 E CB -0.659 29.058 29.700 0.028 0.000 0.745 4 E HN 0.275 nan 8.360 nan 0.000 0.458 5 E N -0.696 119.559 120.200 0.092 0.000 2.107 5 E HA -0.156 4.189 4.350 -0.007 0.000 0.191 5 E C 2.011 178.712 176.600 0.169 0.000 0.982 5 E CA 0.822 57.288 56.400 0.110 0.000 0.809 5 E CB -0.124 29.642 29.700 0.110 0.000 0.756 5 E HN 0.304 nan 8.360 nan 0.000 0.459 6 L N 1.487 122.847 121.223 0.229 0.000 2.093 6 L HA -0.135 4.200 4.340 -0.007 0.000 0.208 6 L C 2.343 179.418 176.870 0.342 0.000 1.085 6 L CA 1.776 56.829 54.840 0.356 0.000 0.755 6 L CB -0.289 42.021 42.059 0.419 0.000 0.904 6 L HN -0.019 nan 8.230 nan 0.000 0.435 7 K N -0.959 119.534 120.400 0.155 0.000 2.097 7 K HA -0.108 4.208 4.320 -0.007 0.000 0.206 7 K C 1.945 178.503 176.600 -0.069 0.000 1.049 7 K CA 1.255 57.384 56.287 -0.264 0.000 0.933 7 K CB -0.479 31.650 32.500 -0.619 0.000 0.717 7 K HN 0.453 nan 8.250 nan 0.000 0.442 8 G N 0.893 109.703 108.800 0.018 0.000 2.422 8 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.218 8 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.218 8 G C 1.414 176.374 174.900 0.100 0.000 1.140 8 G CA 0.691 45.814 45.100 0.039 0.000 0.775 8 G HN 0.248 nan 8.290 nan 0.000 0.545 9 I N -0.605 120.072 120.570 0.178 0.000 2.233 9 I HA -0.010 4.155 4.170 -0.007 0.000 0.243 9 I C 2.348 178.635 176.117 0.283 0.000 1.093 9 I CA 0.598 62.047 61.300 0.248 0.000 1.380 9 I CB -0.265 37.919 38.000 0.306 0.000 1.067 9 I HN 0.173 nan 8.210 nan 0.000 0.413 10 F N 2.185 122.169 119.950 0.056 0.000 2.065 10 F HA -0.306 4.216 4.527 -0.008 0.000 0.298 10 F C 2.477 178.270 175.800 -0.011 0.000 1.112 10 F CA 2.050 59.999 58.000 -0.083 0.000 1.212 10 F CB -0.279 38.634 39.000 -0.145 0.000 0.975 10 F HN 0.042 nan 8.300 nan 0.000 0.476 11 E N 0.193 120.531 120.200 0.231 0.000 2.097 11 E HA -0.333 4.012 4.350 -0.007 0.000 0.196 11 E C 2.175 178.749 176.600 -0.043 0.000 1.000 11 E CA 1.773 58.223 56.400 0.083 0.000 0.804 11 E CB -0.387 29.343 29.700 0.050 0.000 0.740 11 E HN 0.514 nan 8.360 nan 0.000 0.454 12 K N 0.355 120.727 120.400 -0.045 0.000 2.097 12 K HA -0.189 4.127 4.320 -0.007 0.000 0.206 12 K C 1.628 178.039 176.600 -0.316 0.000 1.049 12 K CA 1.405 57.585 56.287 -0.179 0.000 0.933 12 K CB -0.139 32.244 32.500 -0.195 0.000 0.717 12 K HN 0.140 nan 8.250 nan 0.000 0.442 13 Y N 0.192 120.393 120.300 -0.165 0.000 2.397 13 Y HA 0.168 4.714 4.550 -0.006 0.000 0.292 13 Y C 2.424 178.178 175.900 -0.244 0.000 1.115 13 Y CA 0.758 58.748 58.100 -0.183 0.000 1.208 13 Y CB -0.040 38.310 38.460 -0.184 0.000 1.046 13 Y HN 0.202 nan 8.280 nan 0.000 0.552 14 A N -0.062 122.607 122.820 -0.251 0.000 2.014 14 A HA 0.022 4.337 4.320 -0.007 0.000 0.218 14 A C 2.200 179.707 177.584 -0.128 0.000 1.163 14 A CA 1.360 53.223 52.037 -0.290 0.000 0.652 14 A CB -0.865 17.837 19.000 -0.498 0.000 0.808 14 A HN 0.322 nan 8.150 nan 0.000 0.449 15 A N -0.387 122.369 122.820 -0.107 0.000 2.238 15 A HA 0.097 4.412 4.320 -0.007 0.000 0.208 15 A C 1.790 179.333 177.584 -0.069 0.000 1.177 15 A CA 0.896 52.892 52.037 -0.069 0.000 0.804 15 A CB -0.293 18.668 19.000 -0.066 0.000 0.823 15 A HN 0.544 nan 8.150 nan 0.000 0.482 16 K N 0.178 120.531 120.400 -0.077 0.000 2.155 16 K HA -0.040 4.276 4.320 -0.007 0.000 0.203 16 K C 0.576 177.152 176.600 -0.040 0.000 1.052 16 K CA 1.295 57.544 56.287 -0.065 0.000 0.948 16 K CB 0.061 32.523 32.500 -0.063 0.000 0.728 16 K HN 0.871 nan 8.250 nan 0.000 0.448 17 E N -1.444 118.738 120.200 -0.030 0.000 2.423 17 E HA 0.387 4.732 4.350 -0.007 0.000 0.280 17 E C 0.159 176.754 176.600 -0.009 0.000 1.030 17 E CA -0.682 55.707 56.400 -0.018 0.000 0.812 17 E CB 1.155 30.845 29.700 -0.016 0.000 1.313 17 E HN 0.033 nan 8.360 nan 0.000 0.456 18 G N 1.896 110.694 108.800 -0.003 0.000 2.652 18 G HA2 -0.362 3.594 3.960 -0.007 0.000 0.318 18 G HA3 -0.362 3.594 3.960 -0.007 0.000 0.318 18 G C -0.109 174.799 174.900 0.014 0.000 1.295 18 G CA 0.597 45.702 45.100 0.009 0.000 0.999 18 G HN 0.834 nan 8.290 nan 0.000 0.548 19 D N 2.673 123.091 120.400 0.029 0.000 2.451 19 D HA 0.182 4.818 4.640 -0.007 0.000 0.254 19 D C -0.116 176.201 176.300 0.029 0.000 1.204 19 D CA -0.765 53.259 54.000 0.039 0.000 0.896 19 D CB 1.135 41.972 40.800 0.062 0.000 1.136 19 D HN 0.136 nan 8.370 nan 0.000 0.499 20 P HA -0.071 nan 4.420 nan 0.000 0.226 20 P C 0.344 177.662 177.300 0.031 0.000 1.153 20 P CA 0.648 63.753 63.100 0.010 0.000 0.777 20 P CB 0.517 32.218 31.700 0.003 0.000 0.794 21 N N -0.825 117.919 118.700 0.073 0.000 2.205 21 N HA 0.105 4.840 4.740 -0.007 0.000 0.201 21 N C 0.494 176.158 175.510 0.256 0.000 1.128 21 N CA 0.199 53.340 53.050 0.151 0.000 0.867 21 N CB 0.789 39.354 38.487 0.129 0.000 0.996 21 N HN 0.400 nan 8.380 nan 0.000 0.503 22 Q N 0.229 120.126 119.800 0.162 0.000 2.451 22 Q HA 0.504 4.839 4.340 -0.007 0.000 0.281 22 Q C -0.799 175.227 176.000 0.045 0.000 1.099 22 Q CA -0.715 55.209 55.803 0.201 0.000 0.806 22 Q CB 2.511 31.370 28.738 0.201 0.000 1.419 22 Q HN 0.009 nan 8.270 nan 0.000 0.427 23 L N 1.551 122.813 121.223 0.065 0.000 2.289 23 L HA 0.364 4.700 4.340 -0.007 0.000 0.285 23 L C 0.404 177.395 176.870 0.202 0.000 1.049 23 L CA -0.439 54.418 54.840 0.029 0.000 0.804 23 L CB 1.299 43.368 42.059 0.017 0.000 1.195 23 L HN 0.708 nan 8.230 nan 0.000 0.428 24 S N 1.962 117.731 115.700 0.115 0.000 2.655 24 S HA 0.187 4.653 4.470 -0.007 0.000 0.265 24 S C 0.935 175.504 174.600 -0.052 0.000 1.240 24 S CA -0.645 57.597 58.200 0.071 0.000 0.986 24 S CB 1.373 64.562 63.200 -0.019 0.000 0.985 24 S HN 0.712 nan 8.310 nan 0.000 0.562 25 K N 0.460 120.543 120.400 -0.529 0.000 2.057 25 K HA -0.194 4.122 4.320 -0.007 0.000 0.207 25 K C 2.113 178.573 176.600 -0.234 0.000 1.049 25 K CA 1.794 57.640 56.287 -0.734 0.000 0.931 25 K CB -0.353 31.546 32.500 -1.001 0.000 0.714 25 K HN 0.831 nan 8.250 nan 0.000 0.440 26 E N 0.609 120.709 120.200 -0.166 0.000 2.077 26 E HA -0.203 4.143 4.350 -0.007 0.000 0.193 26 E C 1.613 178.203 176.600 -0.017 0.000 0.989 26 E CA 1.487 57.843 56.400 -0.073 0.000 0.800 26 E CB 0.132 29.797 29.700 -0.059 0.000 0.746 26 E HN 0.371 nan 8.360 nan 0.000 0.452 27 E N 0.054 120.252 120.200 -0.003 0.000 2.110 27 E HA -0.196 4.150 4.350 -0.007 0.000 0.193 27 E C 2.061 178.683 176.600 0.038 0.000 0.988 27 E CA 0.894 57.320 56.400 0.043 0.000 0.804 27 E CB -0.076 29.639 29.700 0.025 0.000 0.745 27 E HN 0.215 nan 8.360 nan 0.000 0.458 28 L N 1.695 122.956 121.223 0.064 0.000 2.046 28 L HA -0.179 4.157 4.340 -0.007 0.000 0.208 28 L C 2.177 179.081 176.870 0.056 0.000 1.077 28 L CA 1.844 56.752 54.840 0.114 0.000 0.747 28 L CB -0.308 41.910 42.059 0.265 0.000 0.896 28 L HN -0.084 nan 8.230 nan 0.000 0.432 29 K N -0.886 119.535 120.400 0.036 0.000 2.009 29 K HA -0.243 4.072 4.320 -0.007 0.000 0.210 29 K C 2.163 178.759 176.600 -0.006 0.000 1.049 29 K CA 2.002 58.300 56.287 0.018 0.000 0.929 29 K CB -0.393 32.109 32.500 0.003 0.000 0.714 29 K HN 0.283 nan 8.250 nan 0.000 0.440 30 L N 1.744 122.967 121.223 0.000 0.000 2.012 30 L HA -0.155 4.181 4.340 -0.007 0.000 0.210 30 L C 2.193 178.953 176.870 -0.183 0.000 1.073 30 L CA 1.432 56.282 54.840 0.017 0.000 0.748 30 L CB -0.583 41.575 42.059 0.166 0.000 0.891 30 L HN 0.341 nan 8.230 nan 0.000 0.431 31 L N -1.505 119.434 121.223 -0.474 0.000 1.994 31 L HA -0.258 4.077 4.340 -0.007 0.000 0.208 31 L C 2.448 179.125 176.870 -0.322 0.000 1.071 31 L CA 1.588 55.876 54.840 -0.920 0.000 0.745 31 L CB -0.219 41.397 42.059 -0.739 0.000 0.892 31 L HN 0.284 nan 8.230 nan 0.000 0.431 32 L N -0.696 120.488 121.223 -0.066 0.000 2.017 32 L HA -0.268 4.067 4.340 -0.007 0.000 0.208 32 L C 2.711 179.586 176.870 0.008 0.000 1.073 32 L CA 1.549 56.432 54.840 0.073 0.000 0.745 32 L CB -0.659 41.471 42.059 0.118 0.000 0.894 32 L HN 0.402 nan 8.230 nan 0.000 0.432 33 Q N -0.802 118.987 119.800 -0.019 0.000 2.124 33 Q HA -0.175 4.160 4.340 -0.007 0.000 0.202 33 Q C 2.129 178.107 176.000 -0.038 0.000 0.977 33 Q CA 2.087 57.883 55.803 -0.013 0.000 0.850 33 Q CB -0.133 28.602 28.738 -0.004 0.000 0.901 33 Q HN 0.524 nan 8.270 nan 0.000 0.429 34 T N 0.394 114.901 114.554 -0.078 0.000 2.852 34 T HA -0.033 4.313 4.350 -0.007 0.000 0.256 34 T C 1.435 176.036 174.700 -0.164 0.000 1.038 34 T CA 0.832 62.888 62.100 -0.074 0.000 1.141 34 T CB 0.092 68.967 68.868 0.012 0.000 0.869 34 T HN 0.198 nan 8.240 nan 0.000 0.439 35 E N 0.093 120.094 120.200 -0.332 0.000 2.290 35 E HA 0.151 4.497 4.350 -0.007 0.000 0.197 35 E C -0.248 175.830 176.600 -0.869 0.000 0.948 35 E CA 0.549 56.545 56.400 -0.674 0.000 0.895 35 E CB 0.342 29.406 29.700 -1.061 0.000 0.865 35 E HN 0.478 nan 8.360 nan 0.000 0.486 36 F N 0.927 120.884 119.950 0.010 0.000 2.566 36 F HA 0.288 4.813 4.527 -0.003 0.000 0.347 36 F C -1.879 173.926 175.800 0.008 0.000 1.515 36 F CA -2.174 55.837 58.000 0.018 0.000 1.103 36 F CB 1.124 40.143 39.000 0.032 0.000 1.385 36 F HN -0.139 nan 8.300 nan 0.000 0.560 37 P HA -0.182 nan 4.420 nan 0.000 0.219 37 P C 1.644 178.987 177.300 0.071 0.000 1.146 37 P CA 1.612 64.751 63.100 0.064 0.000 0.808 37 P CB 0.079 31.795 31.700 0.028 0.000 0.779 38 S N -0.698 115.052 115.700 0.084 0.000 2.474 38 S HA -0.047 4.419 4.470 -0.007 0.000 0.235 38 S C 1.987 176.619 174.600 0.054 0.000 0.997 38 S CA 0.483 58.719 58.200 0.060 0.000 0.949 38 S CB -1.500 61.733 63.200 0.055 0.000 0.766 38 S HN 0.093 nan 8.310 nan 0.000 0.517 39 L N 0.250 121.519 121.223 0.077 0.000 2.275 39 L HA 0.140 4.476 4.340 -0.007 0.000 0.215 39 L C 1.688 178.583 176.870 0.041 0.000 1.119 39 L CA 0.903 55.772 54.840 0.049 0.000 0.790 39 L CB -0.344 41.748 42.059 0.054 0.000 0.919 39 L HN 0.378 nan 8.230 nan 0.000 0.443 40 L N -0.501 120.751 121.223 0.048 0.000 2.629 40 L HA 0.026 4.362 4.340 -0.007 0.000 0.230 40 L C 1.311 178.198 176.870 0.028 0.000 1.151 40 L CA -0.070 54.793 54.840 0.039 0.000 0.924 40 L CB -0.097 41.987 42.059 0.042 0.000 1.137 40 L HN 0.076 nan 8.230 nan 0.000 0.457 41 K N 0.705 121.120 120.400 0.025 0.000 2.374 41 K HA 0.436 4.751 4.320 -0.007 0.000 0.196 41 K C 0.635 177.242 176.600 0.013 0.000 1.023 41 K CA 0.213 56.511 56.287 0.018 0.000 1.103 41 K CB 0.931 33.443 32.500 0.019 0.000 0.848 41 K HN 0.214 nan 8.250 nan 0.000 0.528 42 G N 2.136 110.942 108.800 0.011 0.000 2.335 42 G HA2 -0.008 3.948 3.960 -0.007 0.000 0.592 42 G HA3 -0.008 3.948 3.960 -0.007 0.000 0.592 42 G C -2.494 172.406 174.900 0.001 0.000 1.442 42 G CA -0.793 44.311 45.100 0.007 0.000 0.976 42 G HN -0.090 nan 8.290 nan 0.000 0.652 43 P HA 0.253 nan 4.420 nan 0.000 0.255 43 P C 0.557 177.860 177.300 0.005 0.000 1.248 43 P CA 0.206 63.307 63.100 0.002 0.000 0.807 43 P CB 0.450 32.149 31.700 -0.001 0.000 1.150 44 S N 0.218 115.922 115.700 0.007 0.000 2.585 44 S HA 0.391 4.857 4.470 -0.007 0.000 0.277 44 S C 0.625 175.238 174.600 0.021 0.000 1.241 44 S CA -0.393 57.815 58.200 0.013 0.000 1.041 44 S CB 1.062 64.270 63.200 0.013 0.000 0.987 44 S HN 0.317 nan 8.310 nan 0.000 0.512 45 T N 0.606 115.176 114.554 0.026 0.000 2.788 45 T HA 0.274 4.620 4.350 -0.007 0.000 0.280 45 T C 1.287 176.015 174.700 0.047 0.000 0.984 45 T CA -0.845 61.274 62.100 0.031 0.000 0.972 45 T CB 0.261 69.146 68.868 0.028 0.000 1.039 45 T HN 0.395 nan 8.240 nan 0.000 0.530 46 L N 0.230 121.483 121.223 0.049 0.000 2.046 46 L HA -0.077 4.259 4.340 -0.007 0.000 0.208 46 L C 1.789 178.723 176.870 0.106 0.000 1.077 46 L CA 2.126 57.010 54.840 0.074 0.000 0.747 46 L CB -1.298 40.791 42.059 0.050 0.000 0.896 46 L HN 0.686 nan 8.230 nan 0.000 0.432 47 D N 0.263 120.708 120.400 0.076 0.000 2.123 47 D HA -0.221 4.415 4.640 -0.007 0.000 0.196 47 D C 2.063 178.442 176.300 0.133 0.000 0.992 47 D CA 1.440 55.498 54.000 0.097 0.000 0.833 47 D CB 0.035 40.867 40.800 0.053 0.000 0.954 47 D HN 0.524 nan 8.370 nan 0.000 0.455 48 E N -0.083 120.169 120.200 0.087 0.000 2.072 48 E HA -0.123 4.223 4.350 -0.007 0.000 0.191 48 E C 2.010 178.652 176.600 0.070 0.000 0.985 48 E CA 0.159 56.601 56.400 0.069 0.000 0.801 48 E CB -0.020 29.704 29.700 0.040 0.000 0.750 48 E HN 0.066 nan 8.360 nan 0.000 0.452 49 L N 0.492 121.762 121.223 0.079 0.000 1.994 49 L HA -0.150 4.186 4.340 -0.007 0.000 0.208 49 L C 2.062 178.988 176.870 0.092 0.000 1.071 49 L CA 1.589 56.468 54.840 0.064 0.000 0.745 49 L CB -0.779 41.322 42.059 0.070 0.000 0.892 49 L HN 0.082 nan 8.230 nan 0.000 0.431 50 F N 0.625 120.592 119.950 0.027 0.000 2.091 50 F HA -0.258 4.265 4.527 -0.007 0.000 0.299 50 F C 2.462 178.281 175.800 0.033 0.000 1.103 50 F CA 1.995 60.019 58.000 0.040 0.000 1.228 50 F CB -0.199 38.825 39.000 0.039 0.000 0.984 50 F HN 0.192 nan 8.300 nan 0.000 0.477 51 E N 0.168 120.440 120.200 0.120 0.000 2.118 51 E HA -0.265 4.081 4.350 -0.007 0.000 0.195 51 E C 2.179 178.743 176.600 -0.060 0.000 0.992 51 E CA 1.414 57.831 56.400 0.029 0.000 0.804 51 E CB -0.530 29.219 29.700 0.081 0.000 0.741 51 E HN 0.646 nan 8.360 nan 0.000 0.458 52 E N 0.410 120.578 120.200 -0.052 0.000 2.107 52 E HA -0.105 4.241 4.350 -0.007 0.000 0.191 52 E C 2.238 178.773 176.600 -0.110 0.000 0.982 52 E CA 0.415 56.775 56.400 -0.067 0.000 0.809 52 E CB 0.073 29.744 29.700 -0.049 0.000 0.756 52 E HN 0.181 nan 8.360 nan 0.000 0.459 53 L N 0.664 121.794 121.223 -0.156 0.000 2.109 53 L HA -0.085 4.251 4.340 -0.007 0.000 0.207 53 L C 1.295 178.039 176.870 -0.211 0.000 1.086 53 L CA 0.478 55.215 54.840 -0.172 0.000 0.760 53 L CB -0.185 41.782 42.059 -0.153 0.000 0.910 53 L HN 0.059 nan 8.230 nan 0.000 0.437 54 D N 0.690 120.885 120.400 -0.341 0.000 2.545 54 D HA 0.019 4.654 4.640 -0.007 0.000 0.227 54 D C 1.079 177.290 176.300 -0.147 0.000 1.150 54 D CA 0.221 54.037 54.000 -0.307 0.000 1.046 54 D CB 0.509 40.997 40.800 -0.520 0.000 1.098 54 D HN 0.052 nan 8.370 nan 0.000 0.502 55 K N 1.244 121.583 120.400 -0.101 0.000 2.026 55 K HA -0.145 4.170 4.320 -0.007 0.000 0.208 55 K C 1.605 178.182 176.600 -0.039 0.000 1.048 55 K CA 1.191 57.440 56.287 -0.062 0.000 0.929 55 K CB -0.018 32.450 32.500 -0.054 0.000 0.713 55 K HN 0.351 nan 8.250 nan 0.000 0.439 56 N N 0.214 118.896 118.700 -0.030 0.000 2.461 56 N HA -0.034 4.702 4.740 -0.007 0.000 0.188 56 N C 0.840 176.350 175.510 -0.000 0.000 1.134 56 N CA 1.065 54.110 53.050 -0.009 0.000 0.878 56 N CB 0.146 38.633 38.487 0.000 0.000 0.972 56 N HN 0.246 nan 8.380 nan 0.000 0.456 57 G N 1.724 110.521 108.800 -0.005 0.000 2.225 57 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.267 57 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.267 57 G C 0.189 175.117 174.900 0.047 0.000 1.024 57 G CA 0.606 45.718 45.100 0.020 0.000 0.784 57 G HN 0.676 nan 8.290 nan 0.000 0.507 58 D N -0.904 119.526 120.400 0.050 0.000 2.339 58 D HA 0.354 4.989 4.640 -0.007 0.000 0.217 58 D C 1.781 178.151 176.300 0.116 0.000 1.050 58 D CA 0.473 54.515 54.000 0.071 0.000 0.856 58 D CB -0.513 40.322 40.800 0.058 0.000 0.922 58 D HN 1.515 nan 8.370 nan 0.000 0.518 59 G N -0.332 108.574 108.800 0.177 0.000 2.143 59 G HA2 -0.232 3.723 3.960 -0.007 0.000 0.249 59 G HA3 -0.232 3.723 3.960 -0.007 0.000 0.249 59 G C -0.193 174.961 174.900 0.424 0.000 0.981 59 G CA 0.111 45.404 45.100 0.322 0.000 0.665 59 G HN 0.394 nan 8.290 nan 0.000 0.528 60 E N -0.804 119.568 120.200 0.287 0.000 2.317 60 E HA 0.592 4.938 4.350 -0.007 0.000 0.270 60 E C -0.712 175.979 176.600 0.152 0.000 0.885 60 E CA -0.775 55.790 56.400 0.275 0.000 0.760 60 E CB 2.598 32.404 29.700 0.176 0.000 1.227 60 E HN 0.175 nan 8.360 nan 0.000 0.434 61 V N 2.202 122.238 119.914 0.204 0.000 2.357 61 V HA 0.209 4.325 4.120 -0.007 0.000 0.284 61 V C 0.479 176.767 176.094 0.324 0.000 1.018 61 V CA -0.497 61.896 62.300 0.156 0.000 0.841 61 V CB 1.239 33.157 31.823 0.158 0.000 0.991 61 V HN 0.749 nan 8.190 nan 0.000 0.437 62 S N 4.309 120.154 115.700 0.241 0.000 2.655 62 S HA 0.359 4.824 4.470 -0.007 0.000 0.265 62 S C 0.859 175.566 174.600 0.178 0.000 1.240 62 S CA -0.275 58.089 58.200 0.272 0.000 0.986 62 S CB 0.674 63.957 63.200 0.138 0.000 0.985 62 S HN 0.524 nan 8.310 nan 0.000 0.562 63 F N 0.858 120.624 119.950 -0.306 0.000 2.216 63 F HA 0.013 4.535 4.527 -0.008 0.000 0.300 63 F C 2.333 177.997 175.800 -0.225 0.000 1.085 63 F CA 1.759 59.304 58.000 -0.760 0.000 1.326 63 F CB -0.472 37.973 39.000 -0.925 0.000 1.027 63 F HN 0.870 nan 8.300 nan 0.000 0.497 64 E N -0.036 120.096 120.200 -0.114 0.000 2.072 64 E HA -0.211 4.135 4.350 -0.007 0.000 0.191 64 E C 2.088 178.597 176.600 -0.152 0.000 0.985 64 E CA 1.533 57.846 56.400 -0.145 0.000 0.801 64 E CB -0.073 29.600 29.700 -0.044 0.000 0.750 64 E HN 0.532 nan 8.360 nan 0.000 0.452 65 E N -0.378 119.781 120.200 -0.067 0.000 2.106 65 E HA -0.174 4.172 4.350 -0.007 0.000 0.192 65 E C 1.754 178.323 176.600 -0.052 0.000 0.984 65 E CA 0.708 57.078 56.400 -0.049 0.000 0.806 65 E CB -0.157 29.536 29.700 -0.011 0.000 0.750 65 E HN 0.255 nan 8.360 nan 0.000 0.458 66 F N 2.419 122.259 119.950 -0.182 0.000 2.269 66 F HA -0.209 4.316 4.527 -0.004 0.000 0.301 66 F C 2.126 177.754 175.800 -0.286 0.000 1.082 66 F CA 1.154 59.055 58.000 -0.165 0.000 1.360 66 F CB 0.096 39.054 39.000 -0.070 0.000 1.041 66 F HN -0.065 nan 8.300 nan 0.000 0.512 67 Q N -0.052 119.525 119.800 -0.371 0.000 2.197 67 Q HA -0.186 4.150 4.340 -0.007 0.000 0.207 67 Q C 2.542 178.331 176.000 -0.351 0.000 0.984 67 Q CA 1.594 57.154 55.803 -0.406 0.000 0.869 67 Q CB -1.270 27.272 28.738 -0.327 0.000 0.906 67 Q HN 0.410 nan 8.270 nan 0.000 0.426 68 V N 1.297 121.033 119.914 -0.297 0.000 2.568 68 V HA -0.219 3.896 4.120 -0.007 0.000 0.253 68 V C 2.190 178.103 176.094 -0.302 0.000 1.072 68 V CA 1.267 63.421 62.300 -0.244 0.000 1.084 68 V CB -0.447 31.263 31.823 -0.188 0.000 0.676 68 V HN 0.311 nan 8.190 nan 0.000 0.469 69 L N -0.998 119.948 121.223 -0.462 0.000 2.418 69 L HA -0.027 4.309 4.340 -0.007 0.000 0.218 69 L C 2.263 178.858 176.870 -0.458 0.000 1.125 69 L CA 0.333 54.874 54.840 -0.497 0.000 0.835 69 L CB -0.256 41.343 42.059 -0.767 0.000 0.953 69 L HN 0.217 nan 8.230 nan 0.000 0.454 70 V N 0.125 119.782 119.914 -0.428 0.000 2.407 70 V HA -0.291 3.825 4.120 -0.007 0.000 0.248 70 V C 2.648 178.608 176.094 -0.223 0.000 1.055 70 V CA 1.581 63.695 62.300 -0.310 0.000 1.049 70 V CB -0.616 31.068 31.823 -0.232 0.000 0.662 70 V HN 0.451 nan 8.190 nan 0.000 0.455 71 K N 0.920 121.205 120.400 -0.192 0.000 2.032 71 K HA -0.222 4.094 4.320 -0.007 0.000 0.209 71 K C 2.163 178.682 176.600 -0.135 0.000 1.048 71 K CA 1.722 57.928 56.287 -0.135 0.000 0.927 71 K CB -0.225 32.207 32.500 -0.113 0.000 0.712 71 K HN 0.464 nan 8.250 nan 0.000 0.441 72 K N 0.329 120.631 120.400 -0.162 0.000 2.063 72 K HA -0.140 4.176 4.320 -0.007 0.000 0.208 72 K C 2.346 178.850 176.600 -0.160 0.000 1.048 72 K CA 1.704 57.902 56.287 -0.148 0.000 0.928 72 K CB -0.262 32.143 32.500 -0.160 0.000 0.713 72 K HN 0.203 nan 8.250 nan 0.000 0.442 73 I N 0.859 121.281 120.570 -0.247 0.000 2.353 73 I HA -0.217 3.949 4.170 -0.007 0.000 0.248 73 I C 2.289 178.324 176.117 -0.138 0.000 1.119 73 I CA 1.003 62.129 61.300 -0.292 0.000 1.417 73 I CB -0.071 37.594 38.000 -0.558 0.000 1.078 73 I HN 0.031 nan 8.210 nan 0.000 0.421 74 S N -0.446 115.186 115.700 -0.113 0.000 2.387 74 S HA -0.034 4.432 4.470 -0.007 0.000 0.226 74 S C 1.112 175.692 174.600 -0.032 0.000 1.026 74 S CA 0.712 58.879 58.200 -0.055 0.000 0.972 74 S CB -0.059 63.106 63.200 -0.058 0.000 0.814 74 S HN 0.344 nan 8.310 nan 0.000 0.477 75 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 75 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 75 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 75 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 75 Q HN 0.000 nan 8.270 nan 0.000 0.481