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 2uwj_1_E DATA FIRST_RESID 1 DATA SEQUENCE GSHMMTALET RLSVADGTHA AALRQRLQAA LAECRRELAR GACPERFQFL DATA SEQUENCE QQQARALEGG LGILSQLTED 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.921 174.900 0.036 0.000 0.000 1 G CA 0.000 45.108 45.100 0.014 0.000 0.000 2 S N -1.163 114.578 115.700 0.068 0.000 2.369 2 S HA -0.121 4.349 4.470 0.000 0.000 0.225 2 S C 0.771 175.536 174.600 0.275 0.000 1.043 2 S CA 1.492 59.771 58.200 0.133 0.000 1.074 2 S CB -0.429 62.827 63.200 0.094 0.000 0.962 2 S HN 0.494 nan 8.310 nan 0.000 0.433 3 H N 0.232 119.302 119.070 0.000 0.000 2.736 3 H HA 0.285 4.841 4.556 -0.000 0.000 0.271 3 H C -0.765 174.563 175.328 -0.000 0.000 1.184 3 H CA -0.777 55.271 56.048 0.000 0.000 1.378 3 H CB 0.451 30.213 29.762 -0.000 0.000 1.428 3 H HN 0.230 nan 8.280 nan 0.000 0.500 4 M N 2.694 122.175 119.600 -0.199 0.000 4.038 4 M HA -0.256 4.224 4.480 0.000 0.000 0.157 4 M C 0.821 177.088 176.300 -0.055 0.000 1.531 4 M CA 0.316 55.532 55.300 -0.140 0.000 1.094 4 M CB -0.091 32.400 32.600 -0.181 0.000 1.346 4 M HN 0.672 nan 8.290 nan 0.000 0.200 5 M N 0.697 120.275 119.600 -0.037 0.000 2.492 5 M HA 0.062 4.542 4.480 0.000 0.000 0.262 5 M C 0.892 177.180 176.300 -0.020 0.000 1.090 5 M CA 1.282 56.571 55.300 -0.018 0.000 1.110 5 M CB -0.795 31.798 32.600 -0.012 0.000 1.407 5 M HN 0.825 nan 8.290 nan 0.000 0.470 6 T N -4.646 109.891 114.554 -0.028 0.000 2.906 6 T HA 0.714 5.064 4.350 0.000 0.000 0.295 6 T C 0.911 175.594 174.700 -0.027 0.000 1.075 6 T CA -0.346 61.741 62.100 -0.022 0.000 1.005 6 T CB 2.091 70.949 68.868 -0.016 0.000 1.136 6 T HN 0.020 nan 8.240 nan 0.000 0.498 7 A N 1.181 123.987 122.820 -0.023 0.000 1.883 7 A HA 0.022 4.342 4.320 0.000 0.000 0.217 7 A C 2.136 179.701 177.584 -0.031 0.000 1.186 7 A CA 1.882 53.902 52.037 -0.029 0.000 0.624 7 A CB -1.097 17.887 19.000 -0.027 0.000 0.822 7 A HN 0.997 nan 8.150 nan 0.000 0.444 8 L N 0.218 121.432 121.223 -0.014 0.000 2.013 8 L HA -0.212 4.128 4.340 0.000 0.000 0.212 8 L C 2.105 178.983 176.870 0.014 0.000 1.073 8 L CA 2.712 57.560 54.840 0.013 0.000 0.753 8 L CB -0.791 41.291 42.059 0.038 0.000 0.890 8 L HN 0.542 nan 8.230 nan 0.000 0.432 9 E N -1.090 119.105 120.200 -0.010 0.000 2.118 9 E HA -0.198 4.152 4.350 0.000 0.000 0.195 9 E C 1.936 178.508 176.600 -0.046 0.000 0.992 9 E CA 1.715 58.099 56.400 -0.026 0.000 0.804 9 E CB -0.224 29.446 29.700 -0.050 0.000 0.741 9 E HN 0.595 nan 8.360 nan 0.000 0.458 10 T N 0.467 114.988 114.554 -0.056 0.000 2.737 10 T HA -0.147 4.203 4.350 0.000 0.000 0.265 10 T C 1.830 176.507 174.700 -0.038 0.000 1.038 10 T CA 1.143 63.206 62.100 -0.061 0.000 1.144 10 T CB -0.157 68.680 68.868 -0.053 0.000 0.866 10 T HN 0.068 nan 8.240 nan 0.000 0.434 11 R N 0.517 120.991 120.500 -0.043 0.000 2.096 11 R HA -0.030 4.310 4.340 0.000 0.000 0.240 11 R C 2.195 178.510 176.300 0.024 0.000 1.139 11 R CA 1.329 57.391 56.100 -0.063 0.000 0.952 11 R CB -0.500 29.694 30.300 -0.177 0.000 0.854 11 R HN 0.370 nan 8.270 nan 0.000 0.436 12 L N 0.332 121.598 121.223 0.072 0.000 2.465 12 L HA -0.042 4.299 4.340 0.000 0.000 0.224 12 L C 1.967 178.856 176.870 0.030 0.000 1.145 12 L CA 0.869 55.760 54.840 0.084 0.000 0.834 12 L CB -0.202 41.898 42.059 0.069 0.000 0.944 12 L HN 0.288 nan 8.230 nan 0.000 0.451 13 S N -1.406 114.296 115.700 0.003 0.000 2.603 13 S HA 0.055 4.525 4.470 0.000 0.000 0.220 13 S C 0.768 175.375 174.600 0.011 0.000 0.967 13 S CA -0.404 57.792 58.200 -0.006 0.000 0.920 13 S CB -0.490 62.687 63.200 -0.039 0.000 0.773 13 S HN 0.047 nan 8.310 nan 0.000 0.529 14 V N 2.452 122.376 119.914 0.017 0.000 2.655 14 V HA 0.330 4.450 4.120 0.000 0.000 0.300 14 V C 1.876 177.983 176.094 0.022 0.000 1.044 14 V CA 0.206 62.518 62.300 0.020 0.000 1.095 14 V CB 0.116 31.952 31.823 0.021 0.000 0.952 14 V HN 0.528 nan 8.190 nan 0.000 0.485 15 A N 4.761 127.593 122.820 0.019 0.000 1.873 15 A HA -0.200 4.120 4.320 0.000 0.000 0.219 15 A C 1.090 178.684 177.584 0.017 0.000 1.269 15 A CA 2.120 54.167 52.037 0.017 0.000 0.671 15 A CB -0.652 18.357 19.000 0.015 0.000 0.842 15 A HN 1.015 nan 8.150 nan 0.000 0.460 16 D N -0.259 120.152 120.400 0.018 0.000 2.325 16 D HA 0.352 4.992 4.640 0.000 0.000 0.251 16 D C 0.652 176.967 176.300 0.024 0.000 1.196 16 D CA 0.112 54.122 54.000 0.017 0.000 0.866 16 D CB 0.553 41.363 40.800 0.016 0.000 1.101 16 D HN 0.240 nan 8.370 nan 0.000 0.476 17 G N 2.763 111.575 108.800 0.019 0.000 3.286 17 G HA2 -0.153 3.807 3.960 0.000 0.000 0.213 17 G HA3 -0.153 3.807 3.960 0.000 0.000 0.213 17 G C 1.163 176.077 174.900 0.023 0.000 1.274 17 G CA 0.047 45.159 45.100 0.021 0.000 1.218 17 G HN 0.553 nan 8.290 nan 0.000 0.504 18 T N 0.098 114.673 114.554 0.036 0.000 2.665 18 T HA -0.234 4.116 4.350 0.000 0.000 0.268 18 T C 2.079 176.814 174.700 0.058 0.000 1.035 18 T CA 1.902 64.026 62.100 0.040 0.000 1.151 18 T CB -0.231 68.664 68.868 0.044 0.000 0.862 18 T HN 0.632 nan 8.240 nan 0.000 0.438 19 H N 1.022 120.088 119.070 -0.006 0.000 2.326 19 H HA 0.155 4.711 4.556 0.000 0.000 0.301 19 H C 2.195 177.518 175.328 -0.008 0.000 1.081 19 H CA 1.665 57.709 56.048 -0.007 0.000 1.334 19 H CB -0.652 29.105 29.762 -0.009 0.000 1.385 19 H HN 0.309 nan 8.280 nan 0.000 0.504 20 A N 0.859 123.598 122.820 -0.134 0.000 1.877 20 A HA -0.083 4.237 4.320 0.000 0.000 0.216 20 A C 2.648 180.141 177.584 -0.151 0.000 1.186 20 A CA 1.978 53.908 52.037 -0.178 0.000 0.620 20 A CB -1.395 17.565 19.000 -0.067 0.000 0.822 20 A HN 0.609 nan 8.150 nan 0.000 0.443 21 A N -0.198 122.571 122.820 -0.086 0.000 1.902 21 A HA 0.149 4.469 4.320 0.000 0.000 0.217 21 A C 2.518 180.056 177.584 -0.076 0.000 1.181 21 A CA 2.188 54.188 52.037 -0.062 0.000 0.623 21 A CB -1.042 17.939 19.000 -0.032 0.000 0.818 21 A HN 1.076 nan 8.150 nan 0.000 0.443 22 A N -0.559 122.209 122.820 -0.086 0.000 1.902 22 A HA -0.025 4.295 4.320 0.000 0.000 0.217 22 A C 2.138 179.654 177.584 -0.113 0.000 1.181 22 A CA 1.763 53.756 52.037 -0.073 0.000 0.623 22 A CB -0.621 18.361 19.000 -0.031 0.000 0.818 22 A HN 0.703 nan 8.150 nan 0.000 0.443 23 L N 0.046 121.133 121.223 -0.228 0.000 2.046 23 L HA -0.103 4.237 4.340 0.000 0.000 0.208 23 L C 2.436 179.233 176.870 -0.122 0.000 1.077 23 L CA 2.449 57.161 54.840 -0.212 0.000 0.747 23 L CB -0.739 41.099 42.059 -0.368 0.000 0.896 23 L HN 0.494 nan 8.230 nan 0.000 0.432 24 R N -0.838 119.594 120.500 -0.114 0.000 2.091 24 R HA -0.218 4.122 4.340 0.000 0.000 0.238 24 R C 2.266 178.535 176.300 -0.053 0.000 1.136 24 R CA 2.075 58.131 56.100 -0.073 0.000 0.959 24 R CB -0.285 29.977 30.300 -0.063 0.000 0.856 24 R HN 0.571 nan 8.270 nan 0.000 0.437 25 Q N -0.313 119.457 119.800 -0.050 0.000 2.084 25 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 25 Q C 2.284 178.267 176.000 -0.029 0.000 0.978 25 Q CA 1.665 57.448 55.803 -0.033 0.000 0.844 25 Q CB -0.022 28.699 28.738 -0.028 0.000 0.898 25 Q HN 0.377 nan 8.270 nan 0.000 0.426 26 R N 0.181 120.661 120.500 -0.034 0.000 2.092 26 R HA -0.087 4.253 4.340 0.000 0.000 0.231 26 R C 2.310 178.596 176.300 -0.024 0.000 1.119 26 R CA 0.967 57.052 56.100 -0.024 0.000 0.970 26 R CB -0.249 30.037 30.300 -0.023 0.000 0.864 26 R HN 0.243 nan 8.270 nan 0.000 0.440 27 L N 0.625 121.828 121.223 -0.033 0.000 2.027 27 L HA -0.208 4.132 4.340 0.000 0.000 0.206 27 L C 2.540 179.395 176.870 -0.025 0.000 1.074 27 L CA 1.477 56.298 54.840 -0.030 0.000 0.745 27 L CB -0.459 41.578 42.059 -0.038 0.000 0.898 27 L HN 0.234 nan 8.230 nan 0.000 0.433 28 Q N -0.220 119.565 119.800 -0.025 0.000 2.084 28 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 28 Q C 2.431 178.422 176.000 -0.015 0.000 0.978 28 Q CA 1.634 57.425 55.803 -0.020 0.000 0.844 28 Q CB -0.313 28.413 28.738 -0.020 0.000 0.898 28 Q HN 0.563 nan 8.270 nan 0.000 0.426 29 A N 1.241 124.053 122.820 -0.014 0.000 1.877 29 A HA -0.146 4.174 4.320 0.000 0.000 0.216 29 A C 2.328 179.909 177.584 -0.006 0.000 1.186 29 A CA 1.692 53.724 52.037 -0.008 0.000 0.620 29 A CB -0.879 18.116 19.000 -0.007 0.000 0.822 29 A HN 0.405 nan 8.150 nan 0.000 0.443 30 A N -0.721 122.094 122.820 -0.008 0.000 1.933 30 A HA -0.010 4.310 4.320 0.000 0.000 0.218 30 A C 2.119 179.698 177.584 -0.008 0.000 1.175 30 A CA 1.714 53.748 52.037 -0.006 0.000 0.628 30 A CB -0.547 18.448 19.000 -0.009 0.000 0.814 30 A HN 0.724 nan 8.150 nan 0.000 0.444 31 L N -0.412 120.803 121.223 -0.014 0.000 2.093 31 L HA 0.039 4.380 4.340 0.000 0.000 0.208 31 L C 2.561 179.425 176.870 -0.010 0.000 1.085 31 L CA 2.018 56.848 54.840 -0.017 0.000 0.755 31 L CB -0.736 41.310 42.059 -0.020 0.000 0.904 31 L HN 0.309 nan 8.230 nan 0.000 0.435 32 A N -0.675 122.141 122.820 -0.007 0.000 1.930 32 A HA -0.183 4.137 4.320 0.000 0.000 0.217 32 A C 2.129 179.714 177.584 0.002 0.000 1.175 32 A CA 1.632 53.668 52.037 -0.003 0.000 0.627 32 A CB -0.549 18.450 19.000 -0.002 0.000 0.815 32 A HN 0.610 nan 8.150 nan 0.000 0.443 33 E N -1.025 119.177 120.200 0.004 0.000 2.110 33 E HA -0.191 4.159 4.350 0.000 0.000 0.193 33 E C 2.056 178.664 176.600 0.012 0.000 0.988 33 E CA 1.070 57.475 56.400 0.009 0.000 0.804 33 E CB -0.427 29.280 29.700 0.011 0.000 0.745 33 E HN 0.662 nan 8.360 nan 0.000 0.458 34 C N 1.015 120.320 119.300 0.008 0.000 2.429 34 C HA -0.104 4.356 4.460 0.000 0.000 0.277 34 C C 2.658 177.650 174.990 0.003 0.000 1.262 34 C CA 0.862 59.884 59.018 0.008 0.000 1.733 34 C CB -0.765 26.972 27.740 -0.006 0.000 2.010 34 C HN 0.336 nan 8.230 nan 0.000 0.483 35 R N -0.200 120.300 120.500 -0.001 0.000 2.092 35 R HA -0.028 4.312 4.340 0.000 0.000 0.231 35 R C 2.565 178.875 176.300 0.016 0.000 1.119 35 R CA 1.163 57.265 56.100 0.004 0.000 0.970 35 R CB -0.265 30.036 30.300 0.002 0.000 0.864 35 R HN 0.582 nan 8.270 nan 0.000 0.440 36 R N 0.385 120.894 120.500 0.015 0.000 2.073 36 R HA -0.161 4.179 4.340 0.000 0.000 0.234 36 R C 2.205 178.521 176.300 0.026 0.000 1.134 36 R CA 1.471 57.583 56.100 0.019 0.000 0.952 36 R CB -0.218 30.090 30.300 0.014 0.000 0.850 36 R HN 0.329 nan 8.270 nan 0.000 0.433 37 E N 0.966 121.182 120.200 0.026 0.000 2.153 37 E HA -0.163 4.187 4.350 0.000 0.000 0.194 37 E C 1.998 178.629 176.600 0.052 0.000 0.988 37 E CA 0.721 57.141 56.400 0.034 0.000 0.811 37 E CB 0.051 29.770 29.700 0.032 0.000 0.746 37 E HN 0.260 nan 8.360 nan 0.000 0.466 38 L N 0.248 121.501 121.223 0.051 0.000 2.056 38 L HA -0.138 4.202 4.340 0.000 0.000 0.207 38 L C 2.567 179.504 176.870 0.110 0.000 1.078 38 L CA 1.099 55.992 54.840 0.088 0.000 0.749 38 L CB -0.323 41.761 42.059 0.042 0.000 0.901 38 L HN 0.204 nan 8.230 nan 0.000 0.433 39 A N -0.217 122.645 122.820 0.071 0.000 1.972 39 A HA -0.190 4.130 4.320 0.000 0.000 0.219 39 A C 2.310 179.926 177.584 0.052 0.000 1.169 39 A CA 1.293 53.366 52.037 0.060 0.000 0.635 39 A CB -0.441 18.583 19.000 0.040 0.000 0.810 39 A HN 0.339 nan 8.150 nan 0.000 0.446 40 R N -1.779 118.749 120.500 0.048 0.000 2.189 40 R HA 0.088 4.428 4.340 0.000 0.000 0.218 40 R C 1.592 177.917 176.300 0.042 0.000 1.074 40 R CA 0.819 56.941 56.100 0.037 0.000 0.991 40 R CB -0.071 30.247 30.300 0.030 0.000 0.883 40 R HN 0.669 nan 8.270 nan 0.000 0.457 41 G N -0.466 108.374 108.800 0.067 0.000 2.796 41 G HA2 -0.151 3.809 3.960 0.000 0.000 0.198 41 G HA3 -0.151 3.809 3.960 0.000 0.000 0.198 41 G C -0.012 174.944 174.900 0.093 0.000 1.062 41 G CA -0.228 44.911 45.100 0.065 0.000 0.752 41 G HN 0.563 nan 8.290 nan 0.000 0.487 42 A N -0.562 122.311 122.820 0.089 0.000 2.288 42 A HA 0.311 4.631 4.320 0.000 0.000 0.341 42 A C 1.701 179.337 177.584 0.087 0.000 1.929 42 A CA 1.488 53.584 52.037 0.099 0.000 1.950 42 A CB -1.731 17.363 19.000 0.156 0.000 1.070 42 A HN 2.441 nan 8.150 nan 0.000 0.434 43 C N 5.087 124.417 119.300 0.051 0.000 2.801 43 C HA 0.531 4.991 4.460 0.000 0.000 0.376 43 C C 0.688 175.723 174.990 0.074 0.000 1.323 43 C CA -0.060 58.978 59.018 0.033 0.000 2.170 43 C CB -0.573 nan 27.740 nan 0.000 2.650 43 C HN 0.898 nan 8.230 nan 0.000 0.736 44 P HA -0.151 nan 4.420 nan 0.000 0.218 44 P C 1.195 178.586 177.300 0.152 0.000 1.149 44 P CA 2.159 65.307 63.100 0.080 0.000 0.817 44 P CB -0.002 31.709 31.700 0.018 0.000 0.785 45 E N -0.198 120.058 120.200 0.093 0.000 2.047 45 E HA -0.169 4.181 4.350 0.000 0.000 0.191 45 E C 2.448 179.109 176.600 0.102 0.000 0.987 45 E CA 0.600 57.052 56.400 0.087 0.000 0.799 45 E CB -0.141 29.577 29.700 0.031 0.000 0.752 45 E HN -0.094 nan 8.360 nan 0.000 0.449 46 R N -0.120 120.412 120.500 0.054 0.000 2.115 46 R HA -0.119 4.221 4.340 0.000 0.000 0.230 46 R C 2.220 178.606 176.300 0.143 0.000 1.111 46 R CA 0.905 57.008 56.100 0.006 0.000 0.976 46 R CB -0.489 29.789 30.300 -0.037 0.000 0.870 46 R HN 0.270 nan 8.270 nan 0.000 0.445 47 F N 1.724 121.703 119.950 0.048 0.000 2.146 47 F HA -0.243 4.284 4.527 0.000 0.000 0.298 47 F C 2.547 178.401 175.800 0.090 0.000 1.096 47 F CA 1.959 59.996 58.000 0.061 0.000 1.275 47 F CB -0.227 38.794 39.000 0.036 0.000 1.008 47 F HN 0.010 nan 8.300 nan 0.000 0.480 48 Q N 0.139 120.068 119.800 0.216 0.000 2.119 48 Q HA -0.223 4.117 4.340 0.000 0.000 0.201 48 Q C 2.042 178.081 176.000 0.064 0.000 0.972 48 Q CA 2.145 58.013 55.803 0.109 0.000 0.847 48 Q CB -1.069 27.777 28.738 0.180 0.000 0.903 48 Q HN 0.511 nan 8.270 nan 0.000 0.433 49 F N 0.202 120.124 119.950 -0.046 0.000 2.075 49 F HA -0.109 4.418 4.527 0.000 0.000 0.297 49 F C 1.611 177.353 175.800 -0.096 0.000 1.113 49 F CA 1.538 59.507 58.000 -0.051 0.000 1.218 49 F CB -0.235 38.753 39.000 -0.019 0.000 0.984 49 F HN 0.136 nan 8.300 nan 0.000 0.472 50 L N -0.103 121.263 121.223 0.237 0.000 2.083 50 L HA -0.235 4.105 4.340 0.000 0.000 0.209 50 L C 2.583 179.372 176.870 -0.136 0.000 1.083 50 L CA 1.246 56.121 54.840 0.058 0.000 0.752 50 L CB -0.820 41.240 42.059 0.001 0.000 0.899 50 L HN 0.256 nan 8.230 nan 0.000 0.433 51 Q N -0.295 119.337 119.800 -0.281 0.000 2.079 51 Q HA -0.234 4.106 4.340 0.000 0.000 0.200 51 Q C 2.224 178.120 176.000 -0.174 0.000 0.974 51 Q CA 1.458 57.084 55.803 -0.296 0.000 0.840 51 Q CB -0.125 28.358 28.738 -0.424 0.000 0.898 51 Q HN 0.621 nan 8.270 nan 0.000 0.430 52 Q N 0.403 120.108 119.800 -0.158 0.000 2.084 52 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 52 Q C 2.105 178.004 176.000 -0.168 0.000 0.978 52 Q CA 1.366 57.080 55.803 -0.148 0.000 0.844 52 Q CB -0.065 28.574 28.738 -0.165 0.000 0.898 52 Q HN 0.362 nan 8.270 nan 0.000 0.426 53 Q N 0.280 119.958 119.800 -0.203 0.000 2.084 53 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 53 Q C 1.971 177.905 176.000 -0.110 0.000 0.978 53 Q CA 1.501 57.197 55.803 -0.178 0.000 0.844 53 Q CB -0.160 28.479 28.738 -0.167 0.000 0.898 53 Q HN 0.367 nan 8.270 nan 0.000 0.426 54 A N 0.789 123.551 122.820 -0.097 0.000 1.902 54 A HA -0.186 4.134 4.320 0.000 0.000 0.217 54 A C 2.059 179.602 177.584 -0.069 0.000 1.181 54 A CA 1.538 53.530 52.037 -0.074 0.000 0.623 54 A CB -0.472 18.482 19.000 -0.077 0.000 0.818 54 A HN 0.382 nan 8.150 nan 0.000 0.443 55 R N -0.653 119.799 120.500 -0.079 0.000 2.115 55 R HA -0.011 4.329 4.340 0.000 0.000 0.230 55 R C 2.438 178.702 176.300 -0.060 0.000 1.111 55 R CA 1.004 57.066 56.100 -0.063 0.000 0.976 55 R CB -0.390 29.872 30.300 -0.063 0.000 0.870 55 R HN 0.519 nan 8.270 nan 0.000 0.445 56 A N 1.183 123.959 122.820 -0.074 0.000 1.898 56 A HA -0.115 4.205 4.320 0.000 0.000 0.216 56 A C 2.129 179.679 177.584 -0.056 0.000 1.181 56 A CA 1.076 53.072 52.037 -0.068 0.000 0.620 56 A CB -0.438 18.510 19.000 -0.088 0.000 0.819 56 A HN 0.164 nan 8.150 nan 0.000 0.442 57 L N -0.880 120.310 121.223 -0.056 0.000 2.056 57 L HA -0.187 4.153 4.340 0.000 0.000 0.207 57 L C 2.609 179.457 176.870 -0.038 0.000 1.078 57 L CA 1.614 56.427 54.840 -0.044 0.000 0.749 57 L CB -0.545 41.489 42.059 -0.042 0.000 0.901 57 L HN 0.455 nan 8.230 nan 0.000 0.433 58 E N -0.110 120.067 120.200 -0.038 0.000 2.110 58 E HA -0.178 4.172 4.350 0.000 0.000 0.193 58 E C 2.189 178.770 176.600 -0.030 0.000 0.988 58 E CA 1.020 57.401 56.400 -0.032 0.000 0.804 58 E CB -0.275 29.407 29.700 -0.031 0.000 0.745 58 E HN 0.557 nan 8.360 nan 0.000 0.458 59 G N 0.658 109.438 108.800 -0.033 0.000 2.418 59 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 59 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 59 G C 1.568 176.451 174.900 -0.029 0.000 1.158 59 G CA 0.734 45.816 45.100 -0.030 0.000 0.771 59 G HN 0.389 nan 8.290 nan 0.000 0.545 60 G N 0.896 109.677 108.800 -0.032 0.000 2.440 60 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 60 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 60 G C 1.810 176.692 174.900 -0.030 0.000 1.154 60 G CA 0.766 45.848 45.100 -0.030 0.000 0.767 60 G HN 0.423 nan 8.290 nan 0.000 0.552 61 L N 0.695 121.899 121.223 -0.031 0.000 2.093 61 L HA 0.045 4.385 4.340 0.000 0.000 0.208 61 L C 3.155 180.009 176.870 -0.026 0.000 1.085 61 L CA 1.006 55.828 54.840 -0.030 0.000 0.755 61 L CB -0.522 41.520 42.059 -0.028 0.000 0.904 61 L HN 0.321 nan 8.230 nan 0.000 0.435 62 G N 0.064 108.850 108.800 -0.024 0.000 2.402 62 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 62 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 62 G C 1.589 176.477 174.900 -0.019 0.000 1.162 62 G CA 0.571 45.659 45.100 -0.020 0.000 0.777 62 G HN 0.267 nan 8.290 nan 0.000 0.539 63 I N 0.027 120.585 120.570 -0.020 0.000 2.252 63 I HA -0.097 4.073 4.170 0.000 0.000 0.245 63 I C 2.548 178.653 176.117 -0.019 0.000 1.102 63 I CA 0.445 61.734 61.300 -0.018 0.000 1.385 63 I CB -0.190 37.799 38.000 -0.018 0.000 1.064 63 I HN 0.149 nan 8.210 nan 0.000 0.414 64 L N 0.376 121.584 121.223 -0.024 0.000 2.042 64 L HA -0.226 4.114 4.340 0.000 0.000 0.210 64 L C 2.568 179.423 176.870 -0.025 0.000 1.076 64 L CA 1.893 56.716 54.840 -0.029 0.000 0.749 64 L CB -0.656 41.378 42.059 -0.042 0.000 0.893 64 L HN 0.095 nan 8.230 nan 0.000 0.432 65 S N -0.955 114.731 115.700 -0.023 0.000 2.368 65 S HA -0.231 4.239 4.470 0.000 0.000 0.225 65 S C 1.891 176.482 174.600 -0.015 0.000 1.030 65 S CA 1.361 59.549 58.200 -0.019 0.000 0.999 65 S CB -0.337 62.853 63.200 -0.017 0.000 0.844 65 S HN 0.564 nan 8.310 nan 0.000 0.459 66 Q N 0.490 120.281 119.800 -0.014 0.000 2.119 66 Q HA 0.010 4.350 4.340 0.000 0.000 0.201 66 Q C 2.077 178.071 176.000 -0.011 0.000 0.972 66 Q CA 0.876 56.672 55.803 -0.011 0.000 0.847 66 Q CB -0.190 28.541 28.738 -0.011 0.000 0.903 66 Q HN 0.512 nan 8.270 nan 0.000 0.433 67 L N 0.004 121.220 121.223 -0.012 0.000 2.201 67 L HA -0.107 4.233 4.340 0.000 0.000 0.212 67 L C 2.124 178.987 176.870 -0.010 0.000 1.105 67 L CA 1.610 56.443 54.840 -0.012 0.000 0.775 67 L CB -0.309 41.743 42.059 -0.011 0.000 0.913 67 L HN 0.277 nan 8.230 nan 0.000 0.440 68 T N -3.736 110.811 114.554 -0.011 0.000 3.054 68 T HA 0.072 4.422 4.350 0.000 0.000 0.255 68 T C 0.552 175.247 174.700 -0.007 0.000 1.035 68 T CA -0.555 61.539 62.100 -0.009 0.000 0.941 68 T CB -0.184 68.676 68.868 -0.014 0.000 1.026 68 T HN 0.399 nan 8.240 nan 0.000 0.533 69 E N 1.144 121.340 120.200 -0.007 0.000 2.338 69 E HA 0.469 4.819 4.350 0.000 0.000 0.272 69 E C -0.053 176.546 176.600 -0.002 0.000 1.029 69 E CA -0.220 56.177 56.400 -0.005 0.000 0.872 69 E CB 0.441 30.137 29.700 -0.005 0.000 1.015 69 E HN 0.461 nan 8.360 nan 0.000 0.417 70 D N 0.000 120.400 120.400 -0.001 0.000 6.856 70 D HA 0.000 4.640 4.640 0.000 0.000 0.175 70 D CA 0.000 54.001 54.000 0.002 0.000 0.868 70 D CB 0.000 40.801 40.800 0.002 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683