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 2gbr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGRWALA IPPDQQRLIF DATA SEQUENCE AGKQLEDGRT LSDYNIQKES TLHLVLR 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.222 176.300 -0.129 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.088 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.085 0.000 0.000 2 Q N 4.797 124.493 119.800 -0.174 0.000 2.271 2 Q HA 0.783 5.123 4.340 -0.000 0.000 0.258 2 Q C -0.975 174.762 176.000 -0.440 0.000 0.936 2 Q CA -0.634 54.994 55.803 -0.291 0.000 0.909 2 Q CB 2.383 30.940 28.738 -0.302 0.000 1.253 2 Q HN 0.686 nan 8.270 nan 0.000 0.440 3 I N -1.908 118.357 120.570 -0.507 0.000 3.002 3 I HA 0.653 4.822 4.170 -0.000 0.000 0.310 3 I C -1.203 174.489 176.117 -0.709 0.000 1.087 3 I CA -1.185 59.782 61.300 -0.555 0.000 1.017 3 I CB 1.651 39.480 38.000 -0.284 0.000 1.226 3 I HN 0.299 nan 8.210 nan 0.000 0.443 4 F N 2.410 122.327 119.950 -0.056 0.000 2.522 4 F HA 0.758 5.285 4.527 0.000 0.000 0.324 4 F C -0.195 175.553 175.800 -0.086 0.000 1.077 4 F CA -1.012 56.952 58.000 -0.059 0.000 0.944 4 F CB 2.055 41.024 39.000 -0.050 0.000 1.175 4 F HN 0.118 nan 8.300 nan 0.000 0.468 5 V N 2.575 122.542 119.914 0.089 0.000 2.588 5 V HA 0.394 4.514 4.120 -0.000 0.000 0.304 5 V C -0.507 175.565 176.094 -0.036 0.000 1.042 5 V CA -1.206 61.086 62.300 -0.013 0.000 0.877 5 V CB 1.948 33.763 31.823 -0.013 0.000 0.996 5 V HN 0.509 nan 8.190 nan 0.000 0.425 6 K N 3.400 123.716 120.400 -0.140 0.000 2.262 6 K HA 0.393 4.713 4.320 -0.000 0.000 0.282 6 K C 0.490 177.077 176.600 -0.021 0.000 1.066 6 K CA -0.178 56.051 56.287 -0.097 0.000 0.901 6 K CB 1.585 33.984 32.500 -0.169 0.000 1.089 6 K HN 0.964 nan 8.250 nan 0.000 0.476 7 T N -0.681 113.874 114.554 0.003 0.000 2.754 7 T HA 0.185 4.535 4.350 -0.000 0.000 0.286 7 T C 1.801 176.516 174.700 0.024 0.000 0.997 7 T CA -0.602 61.508 62.100 0.016 0.000 0.982 7 T CB 0.479 69.357 68.868 0.015 0.000 1.027 7 T HN 0.463 nan 8.240 nan 0.000 0.529 8 L N 0.750 121.985 121.223 0.021 0.000 2.187 8 L HA -0.043 4.297 4.340 -0.000 0.000 0.213 8 L C 2.793 179.658 176.870 -0.008 0.000 1.100 8 L CA 1.673 56.521 54.840 0.014 0.000 0.765 8 L CB -0.823 41.243 42.059 0.012 0.000 0.904 8 L HN 1.007 nan 8.230 nan 0.000 0.437 9 T N -4.343 110.200 114.554 -0.018 0.000 3.122 9 T HA 0.306 4.656 4.350 -0.000 0.000 0.250 9 T C 1.375 176.060 174.700 -0.025 0.000 1.067 9 T CA 0.336 62.411 62.100 -0.042 0.000 0.966 9 T CB 0.641 69.470 68.868 -0.066 0.000 1.002 9 T HN 0.436 nan 8.240 nan 0.000 0.542 10 G N 1.635 110.433 108.800 -0.003 0.000 2.179 10 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 10 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 10 G C 0.099 174.998 174.900 -0.002 0.000 0.977 10 G CA -0.066 45.038 45.100 0.006 0.000 0.641 10 G HN 0.582 nan 8.290 nan 0.000 0.533 11 K N 1.050 121.448 120.400 -0.005 0.000 2.295 11 K HA 0.422 4.742 4.320 -0.000 0.000 0.270 11 K C 0.258 176.858 176.600 0.000 0.000 1.011 11 K CA 0.174 56.460 56.287 -0.003 0.000 0.953 11 K CB 0.734 33.236 32.500 0.003 0.000 0.956 11 K HN 0.155 nan 8.250 nan 0.000 0.477 12 T N 3.487 118.040 114.554 -0.001 0.000 2.767 12 T HA 0.472 4.822 4.350 -0.000 0.000 0.288 12 T C 0.444 175.172 174.700 0.047 0.000 0.963 12 T CA -0.662 61.444 62.100 0.010 0.000 1.019 12 T CB 0.247 69.099 68.868 -0.026 0.000 0.923 12 T HN 0.498 nan 8.240 nan 0.000 0.468 13 I N 0.014 120.628 120.570 0.074 0.000 2.603 13 I HA 0.717 4.887 4.170 -0.000 0.000 0.300 13 I C -0.506 175.697 176.117 0.143 0.000 1.017 13 I CA -0.784 60.566 61.300 0.084 0.000 1.098 13 I CB 2.244 40.270 38.000 0.045 0.000 1.279 13 I HN 0.322 nan 8.210 nan 0.000 0.437 14 T N 6.706 121.335 114.554 0.126 0.000 2.771 14 T HA 0.623 4.973 4.350 -0.000 0.000 0.281 14 T C -0.228 174.452 174.700 -0.034 0.000 0.982 14 T CA -0.417 61.730 62.100 0.079 0.000 0.978 14 T CB 1.190 70.147 68.868 0.149 0.000 0.930 14 T HN 0.390 nan 8.240 nan 0.000 0.447 15 L N 2.356 123.505 121.223 -0.124 0.000 2.354 15 L HA 0.609 4.949 4.340 -0.000 0.000 0.269 15 L C -0.099 176.690 176.870 -0.135 0.000 1.005 15 L CA -1.119 53.658 54.840 -0.104 0.000 0.819 15 L CB 2.163 44.165 42.059 -0.094 0.000 1.311 15 L HN 0.488 nan 8.230 nan 0.000 0.423 16 E N 2.155 122.301 120.200 -0.091 0.000 2.109 16 E HA 0.511 4.860 4.350 -0.000 0.000 0.278 16 E C -1.152 175.404 176.600 -0.074 0.000 0.954 16 E CA -0.452 55.897 56.400 -0.085 0.000 0.779 16 E CB 1.368 31.034 29.700 -0.058 0.000 1.093 16 E HN 0.353 nan 8.360 nan 0.000 0.401 17 V N 0.563 120.427 119.914 -0.083 0.000 3.078 17 V HA 0.623 4.743 4.120 -0.000 0.000 0.311 17 V C -0.390 175.668 176.094 -0.061 0.000 1.138 17 V CA -0.985 61.273 62.300 -0.069 0.000 1.007 17 V CB 1.957 33.731 31.823 -0.081 0.000 1.045 17 V HN 0.621 nan 8.190 nan 0.000 0.432 18 E N 2.925 123.097 120.200 -0.047 0.000 2.283 18 E HA 0.384 4.734 4.350 -0.000 0.000 0.271 18 E C -1.880 174.695 176.600 -0.042 0.000 1.031 18 E CA -1.858 54.518 56.400 -0.040 0.000 0.868 18 E CB 1.853 31.535 29.700 -0.030 0.000 1.094 18 E HN 0.624 nan 8.360 nan 0.000 0.401 19 P HA -0.113 nan 4.420 nan 0.000 0.219 19 P C 0.607 177.888 177.300 -0.031 0.000 1.146 19 P CA 1.164 64.242 63.100 -0.038 0.000 0.808 19 P CB 0.295 31.976 31.700 -0.032 0.000 0.779 20 S N -1.065 114.619 115.700 -0.026 0.000 2.577 20 S HA 0.059 4.528 4.470 -0.000 0.000 0.219 20 S C 0.550 175.139 174.600 -0.017 0.000 0.962 20 S CA -0.289 57.898 58.200 -0.022 0.000 0.921 20 S CB -0.578 62.609 63.200 -0.021 0.000 0.789 20 S HN 0.154 nan 8.310 nan 0.000 0.497 21 D N 3.964 124.352 120.400 -0.020 0.000 2.525 21 D HA 0.016 4.656 4.640 -0.000 0.000 0.235 21 D C 0.779 177.078 176.300 -0.002 0.000 1.137 21 D CA 0.790 54.781 54.000 -0.015 0.000 0.868 21 D CB 0.799 41.585 40.800 -0.024 0.000 1.180 21 D HN 0.339 nan 8.370 nan 0.000 0.465 22 T N -0.303 114.254 114.554 0.005 0.000 2.849 22 T HA 0.180 4.530 4.350 -0.000 0.000 0.284 22 T C 1.834 176.552 174.700 0.030 0.000 1.004 22 T CA -0.953 61.160 62.100 0.022 0.000 1.021 22 T CB 0.905 69.785 68.868 0.019 0.000 1.013 22 T HN 0.143 nan 8.240 nan 0.000 0.527 23 I N 0.434 121.039 120.570 0.058 0.000 2.286 23 I HA -0.065 4.105 4.170 -0.000 0.000 0.248 23 I C 2.523 178.657 176.117 0.029 0.000 1.115 23 I CA 1.307 62.638 61.300 0.051 0.000 1.392 23 I CB -1.460 36.591 38.000 0.085 0.000 1.065 23 I HN 0.828 nan 8.210 nan 0.000 0.418 24 E N 1.538 121.757 120.200 0.030 0.000 2.085 24 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 24 E C 1.895 178.501 176.600 0.011 0.000 0.994 24 E CA 1.471 57.883 56.400 0.020 0.000 0.801 24 E CB -0.052 29.660 29.700 0.019 0.000 0.743 24 E HN 0.353 nan 8.360 nan 0.000 0.453 25 N N -0.507 118.197 118.700 0.007 0.000 2.166 25 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 25 N C 1.726 177.232 175.510 -0.006 0.000 1.019 25 N CA 1.176 54.226 53.050 -0.001 0.000 0.856 25 N CB -0.321 38.163 38.487 -0.005 0.000 0.993 25 N HN 0.068 nan 8.380 nan 0.000 0.426 26 V N 1.419 121.329 119.914 -0.007 0.000 2.307 26 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 26 V C 2.105 178.193 176.094 -0.009 0.000 1.045 26 V CA 1.456 63.747 62.300 -0.016 0.000 1.024 26 V CB -0.346 31.464 31.823 -0.023 0.000 0.651 26 V HN 0.301 nan 8.190 nan 0.000 0.449 27 K N 0.237 120.637 120.400 -0.000 0.000 2.103 27 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 27 K C 2.276 178.879 176.600 0.005 0.000 1.048 27 K CA 1.555 57.845 56.287 0.005 0.000 0.930 27 K CB -0.437 32.069 32.500 0.010 0.000 0.716 27 K HN 0.491 nan 8.250 nan 0.000 0.444 28 A N 1.772 124.594 122.820 0.004 0.000 1.902 28 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 28 A C 1.885 179.470 177.584 0.001 0.000 1.181 28 A CA 1.560 53.599 52.037 0.004 0.000 0.623 28 A CB -0.277 18.724 19.000 0.002 0.000 0.818 28 A HN 0.203 nan 8.150 nan 0.000 0.443 29 K N -0.465 119.933 120.400 -0.004 0.000 2.026 29 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 29 K C 1.794 178.393 176.600 -0.002 0.000 1.048 29 K CA 1.544 57.827 56.287 -0.006 0.000 0.929 29 K CB -0.387 32.104 32.500 -0.016 0.000 0.713 29 K HN 0.522 nan 8.250 nan 0.000 0.439 30 I N 1.231 121.800 120.570 -0.001 0.000 2.208 30 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 30 I C 2.794 178.919 176.117 0.013 0.000 1.097 30 I CA 1.331 62.634 61.300 0.005 0.000 1.363 30 I CB -0.238 37.766 38.000 0.006 0.000 1.051 30 I HN 0.267 nan 8.210 nan 0.000 0.413 31 Q N 0.832 120.640 119.800 0.014 0.000 2.096 31 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 31 Q C 1.685 177.696 176.000 0.018 0.000 0.982 31 Q CA 1.978 57.792 55.803 0.019 0.000 0.850 31 Q CB 0.060 28.807 28.738 0.016 0.000 0.901 31 Q HN 0.436 nan 8.270 nan 0.000 0.422 32 D N -0.054 120.353 120.400 0.013 0.000 2.144 32 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 32 D C 1.624 177.933 176.300 0.015 0.000 0.978 32 D CA 0.985 54.992 54.000 0.012 0.000 0.833 32 D CB 0.028 40.832 40.800 0.006 0.000 0.961 32 D HN 0.229 nan 8.370 nan 0.000 0.470 33 K N 0.878 121.288 120.400 0.016 0.000 2.167 33 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 33 K C 1.167 177.784 176.600 0.028 0.000 1.052 33 K CA 0.220 56.519 56.287 0.020 0.000 0.956 33 K CB 0.089 32.600 32.500 0.018 0.000 0.735 33 K HN 0.501 nan 8.250 nan 0.000 0.451 34 E N 0.386 120.605 120.200 0.032 0.000 2.376 34 E HA 0.272 4.622 4.350 -0.000 0.000 0.254 34 E C 0.281 176.915 176.600 0.056 0.000 1.213 34 E CA -0.609 55.818 56.400 0.044 0.000 0.945 34 E CB 0.543 30.270 29.700 0.045 0.000 1.057 34 E HN -0.012 nan 8.360 nan 0.000 0.479 35 G N -0.342 108.507 108.800 0.082 0.000 2.528 35 G HA2 0.090 4.050 3.960 -0.000 0.000 0.289 35 G HA3 0.090 4.050 3.960 -0.000 0.000 0.289 35 G C 0.877 175.845 174.900 0.113 0.000 1.192 35 G CA -0.323 44.842 45.100 0.108 0.000 0.921 35 G HN 0.692 nan 8.290 nan 0.000 0.512 36 R N -0.843 119.710 120.500 0.087 0.000 2.094 36 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 36 R C 1.900 178.227 176.300 0.045 0.000 1.137 36 R CA 1.828 57.940 56.100 0.020 0.000 0.943 36 R CB -0.805 29.457 30.300 -0.063 0.000 0.850 36 R HN 0.605 nan 8.270 nan 0.000 0.433 37 W N 1.570 122.873 121.300 0.004 0.000 2.275 37 W HA -0.261 4.399 4.660 -0.000 0.000 0.321 37 W C 2.734 179.257 176.519 0.005 0.000 1.269 37 W CA 2.304 59.652 57.345 0.005 0.000 1.274 37 W CB -0.430 29.033 29.460 0.005 0.000 1.141 37 W HN 0.391 nan 8.180 nan 0.000 0.493 38 A N -0.558 122.409 122.820 0.244 0.000 2.209 38 A HA -0.026 4.294 4.320 -0.000 0.000 0.212 38 A C 1.724 179.361 177.584 0.089 0.000 1.158 38 A CA 0.757 52.881 52.037 0.145 0.000 0.742 38 A CB -0.839 18.226 19.000 0.108 0.000 0.790 38 A HN 0.351 nan 8.150 nan 0.000 0.472 39 L N -1.309 119.954 121.223 0.067 0.000 2.353 39 L HA -0.174 4.166 4.340 -0.000 0.000 0.220 39 L C 2.637 179.522 176.870 0.024 0.000 1.133 39 L CA 0.967 55.824 54.840 0.028 0.000 0.798 39 L CB -0.233 41.824 42.059 -0.003 0.000 0.922 39 L HN 0.447 nan 8.230 nan 0.000 0.445 40 A N -0.874 121.971 122.820 0.041 0.000 2.220 40 A HA 0.179 4.499 4.320 -0.000 0.000 0.211 40 A C 0.930 178.540 177.584 0.044 0.000 1.176 40 A CA -0.025 52.033 52.037 0.035 0.000 0.834 40 A CB 0.156 19.181 19.000 0.041 0.000 0.868 40 A HN 0.131 nan 8.150 nan 0.000 0.488 41 I N 2.734 123.337 120.570 0.054 0.000 2.322 41 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 41 I C -2.305 173.834 176.117 0.035 0.000 1.060 41 I CA -2.875 58.454 61.300 0.048 0.000 1.309 41 I CB 0.011 38.044 38.000 0.056 0.000 1.415 41 I HN 0.076 nan 8.210 nan 0.000 0.492 42 P HA 0.144 nan 4.420 nan 0.000 0.269 42 P C -2.026 175.288 177.300 0.023 0.000 1.215 42 P CA -1.041 62.072 63.100 0.023 0.000 0.780 42 P CB 0.099 31.810 31.700 0.020 0.000 0.898 43 P HA -0.165 nan 4.420 nan 0.000 0.217 43 P C 0.775 178.087 177.300 0.019 0.000 1.150 43 P CA 1.561 64.673 63.100 0.019 0.000 0.832 43 P CB -0.145 31.565 31.700 0.017 0.000 0.787 44 D N -0.775 119.636 120.400 0.018 0.000 2.336 44 D HA -0.104 4.536 4.640 -0.000 0.000 0.229 44 D C 1.698 178.010 176.300 0.019 0.000 1.061 44 D CA 0.366 54.377 54.000 0.018 0.000 0.875 44 D CB -0.691 40.119 40.800 0.017 0.000 0.904 44 D HN 0.257 nan 8.370 nan 0.000 0.525 45 Q N -0.526 119.287 119.800 0.020 0.000 2.282 45 Q HA 0.112 4.452 4.340 -0.000 0.000 0.206 45 Q C -0.032 175.981 176.000 0.022 0.000 0.878 45 Q CA -0.062 55.754 55.803 0.021 0.000 0.944 45 Q CB 0.446 29.198 28.738 0.022 0.000 1.100 45 Q HN 0.243 nan 8.270 nan 0.000 0.509 46 Q N 0.997 120.811 119.800 0.023 0.000 2.312 46 Q HA 0.389 4.729 4.340 -0.000 0.000 0.263 46 Q C -0.991 175.022 176.000 0.021 0.000 0.995 46 Q CA -0.633 55.185 55.803 0.024 0.000 0.853 46 Q CB 1.992 30.746 28.738 0.026 0.000 1.300 46 Q HN 0.143 nan 8.270 nan 0.000 0.448 47 R N 2.048 122.561 120.500 0.022 0.000 2.750 47 R HA 0.595 4.935 4.340 -0.000 0.000 0.281 47 R C -1.426 174.887 176.300 0.022 0.000 0.972 47 R CA -0.807 55.304 56.100 0.018 0.000 0.912 47 R CB 1.095 31.403 30.300 0.014 0.000 1.187 47 R HN 0.463 nan 8.270 nan 0.000 0.464 48 L N 3.041 124.272 121.223 0.013 0.000 2.312 48 L HA 0.442 4.782 4.340 -0.000 0.000 0.281 48 L C -0.332 176.546 176.870 0.013 0.000 1.070 48 L CA -0.981 53.871 54.840 0.020 0.000 0.805 48 L CB 1.417 43.477 42.059 0.002 0.000 1.174 48 L HN 0.498 nan 8.230 nan 0.000 0.434 49 I N 3.105 123.714 120.570 0.066 0.000 2.530 49 I HA 0.439 4.609 4.170 -0.000 0.000 0.297 49 I C -0.755 175.473 176.117 0.186 0.000 1.011 49 I CA -0.559 60.782 61.300 0.068 0.000 1.107 49 I CB 1.687 39.720 38.000 0.054 0.000 1.285 49 I HN 0.354 nan 8.210 nan 0.000 0.436 50 F N 4.518 124.440 119.950 -0.047 0.000 2.573 50 F HA 0.648 5.175 4.527 -0.000 0.000 0.316 50 F C 0.463 176.255 175.800 -0.013 0.000 1.148 50 F CA -0.597 57.401 58.000 -0.003 0.000 0.940 50 F CB 1.681 40.654 39.000 -0.045 0.000 1.214 50 F HN 0.733 nan 8.300 nan 0.000 0.448 51 A N 3.871 126.264 122.820 -0.711 0.000 2.687 51 A HA 0.174 4.494 4.320 -0.000 0.000 0.299 51 A C 1.746 179.159 177.584 -0.286 0.000 1.497 51 A CA 1.597 53.258 52.037 -0.628 0.000 0.751 51 A CB -2.156 16.281 19.000 -0.937 0.000 1.048 51 A HN 2.804 nan 8.150 nan 0.000 0.464 52 G N -1.890 106.797 108.800 -0.187 0.000 2.234 52 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 52 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 52 G C 0.153 175.009 174.900 -0.074 0.000 0.987 52 G CA 1.165 46.197 45.100 -0.113 0.000 0.625 52 G HN 1.293 nan 8.290 nan 0.000 0.532 53 K N 1.232 121.588 120.400 -0.073 0.000 2.156 53 K HA 0.470 4.790 4.320 -0.000 0.000 0.271 53 K C 0.616 177.175 176.600 -0.069 0.000 0.995 53 K CA -0.478 55.780 56.287 -0.047 0.000 0.890 53 K CB 1.026 33.508 32.500 -0.030 0.000 1.073 53 K HN 0.541 nan 8.250 nan 0.000 0.454 54 Q N 3.911 123.683 119.800 -0.048 0.000 2.295 54 Q HA 0.189 4.529 4.340 -0.000 0.000 0.259 54 Q C -0.859 175.075 176.000 -0.110 0.000 0.976 54 Q CA -0.295 55.478 55.803 -0.051 0.000 0.923 54 Q CB 0.358 29.090 28.738 -0.010 0.000 1.185 54 Q HN 0.472 nan 8.270 nan 0.000 0.410 55 L N 2.949 124.063 121.223 -0.183 0.000 2.305 55 L HA 0.310 4.650 4.340 -0.000 0.000 0.281 55 L C 0.159 177.020 176.870 -0.015 0.000 1.085 55 L CA -0.436 54.214 54.840 -0.316 0.000 0.813 55 L CB 0.814 42.654 42.059 -0.365 0.000 1.157 55 L HN 0.686 nan 8.230 nan 0.000 0.436 56 E N 1.415 121.718 120.200 0.173 0.000 2.249 56 E HA 0.075 4.425 4.350 -0.000 0.000 0.280 56 E C -0.149 176.536 176.600 0.142 0.000 1.016 56 E CA -0.496 55.997 56.400 0.155 0.000 0.830 56 E CB 1.410 31.217 29.700 0.178 0.000 1.081 56 E HN 0.543 nan 8.360 nan 0.000 0.395 57 D N 2.162 122.612 120.400 0.083 0.000 2.190 57 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 57 D C 1.663 178.002 176.300 0.065 0.000 0.992 57 D CA 1.386 55.424 54.000 0.063 0.000 0.854 57 D CB 0.045 40.870 40.800 0.041 0.000 0.936 57 D HN 0.638 nan 8.370 nan 0.000 0.462 58 G N -0.900 107.938 108.800 0.064 0.000 3.042 58 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.212 58 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.212 58 G C 0.752 175.674 174.900 0.036 0.000 1.166 58 G CA -0.259 44.865 45.100 0.041 0.000 0.767 58 G HN -0.038 nan 8.290 nan 0.000 0.546 59 R N 0.498 121.039 120.500 0.067 0.000 2.549 59 R HA 0.456 4.796 4.340 -0.000 0.000 0.267 59 R C 0.415 176.741 176.300 0.043 0.000 1.045 59 R CA -0.164 55.945 56.100 0.014 0.000 1.115 59 R CB 0.663 30.933 30.300 -0.049 0.000 1.121 59 R HN 0.220 nan 8.270 nan 0.000 0.543 60 T N -2.331 112.207 114.554 -0.026 0.000 2.927 60 T HA 0.303 4.653 4.350 -0.000 0.000 0.281 60 T C 1.835 176.569 174.700 0.058 0.000 0.998 60 T CA -0.827 61.277 62.100 0.008 0.000 1.019 60 T CB 0.745 69.597 68.868 -0.025 0.000 1.061 60 T HN 0.425 nan 8.240 nan 0.000 0.518 61 L N 1.208 122.465 121.223 0.055 0.000 2.081 61 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 61 L C 3.135 180.023 176.870 0.031 0.000 1.080 61 L CA 1.812 56.683 54.840 0.052 0.000 0.754 61 L CB -0.869 41.171 42.059 -0.032 0.000 0.893 61 L HN 0.947 nan 8.230 nan 0.000 0.433 62 S N -1.186 114.508 115.700 -0.010 0.000 2.382 62 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 62 S C 1.553 176.125 174.600 -0.046 0.000 1.027 62 S CA 1.164 59.350 58.200 -0.023 0.000 0.991 62 S CB -0.446 62.736 63.200 -0.030 0.000 0.823 62 S HN 0.374 nan 8.310 nan 0.000 0.469 63 D N 0.824 121.153 120.400 -0.119 0.000 2.182 63 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 63 D C 0.740 176.869 176.300 -0.285 0.000 0.986 63 D CA 1.163 55.008 54.000 -0.258 0.000 0.847 63 D CB -0.296 40.231 40.800 -0.454 0.000 0.942 63 D HN 0.590 nan 8.370 nan 0.000 0.467 64 Y N -0.025 120.295 120.300 0.032 0.000 2.524 64 Y HA 0.178 4.728 4.550 -0.000 0.000 0.266 64 Y C 0.791 176.758 175.900 0.112 0.000 1.180 64 Y CA -0.620 57.530 58.100 0.084 0.000 1.244 64 Y CB -0.142 38.379 38.460 0.102 0.000 1.125 64 Y HN -0.160 nan 8.280 nan 0.000 0.524 65 N N 1.030 119.824 118.700 0.155 0.000 2.708 65 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 65 N C -0.558 175.023 175.510 0.118 0.000 1.097 65 N CA 0.503 53.630 53.050 0.128 0.000 0.710 65 N CB -1.086 37.489 38.487 0.147 0.000 1.032 65 N HN 0.374 nan 8.380 nan 0.000 0.551 66 I N 1.540 122.105 120.570 -0.008 0.000 2.436 66 I HA -0.016 4.154 4.170 -0.000 0.000 0.289 66 I C 0.977 177.005 176.117 -0.149 0.000 1.083 66 I CA 0.182 61.312 61.300 -0.284 0.000 1.372 66 I CB 0.685 38.391 38.000 -0.489 0.000 1.408 66 I HN -0.019 nan 8.210 nan 0.000 0.516 67 Q N 5.513 125.257 119.800 -0.095 0.000 2.286 67 Q HA 0.382 4.722 4.340 -0.000 0.000 0.250 67 Q C -0.309 175.654 176.000 -0.062 0.000 1.021 67 Q CA -1.070 54.708 55.803 -0.042 0.000 0.930 67 Q CB 1.023 29.773 28.738 0.020 0.000 1.266 67 Q HN 0.399 nan 8.270 nan 0.000 0.491 68 K N 0.735 121.110 120.400 -0.042 0.000 2.485 68 K HA -0.092 4.228 4.320 -0.000 0.000 0.277 68 K C -0.289 176.297 176.600 -0.022 0.000 0.990 68 K CA 0.695 56.947 56.287 -0.058 0.000 0.994 68 K CB 0.204 32.679 32.500 -0.042 0.000 0.906 68 K HN 0.549 nan 8.250 nan 0.000 0.488 69 E N 0.268 120.425 120.200 -0.072 0.000 3.286 69 E HA -0.199 4.150 4.350 -0.000 0.000 0.292 69 E C -0.915 175.794 176.600 0.182 0.000 0.928 69 E CA 0.519 56.962 56.400 0.072 0.000 0.982 69 E CB -1.254 28.581 29.700 0.225 0.000 1.500 69 E HN 0.588 nan 8.360 nan 0.000 0.441 70 S N 0.737 116.464 115.700 0.046 0.000 2.562 70 S HA 0.194 4.664 4.470 -0.000 0.000 0.281 70 S C 0.275 174.965 174.600 0.150 0.000 1.333 70 S CA 0.113 58.372 58.200 0.098 0.000 1.052 70 S CB 1.269 64.349 63.200 -0.200 0.000 0.884 70 S HN 0.131 nan 8.310 nan 0.000 0.506 71 T N 4.044 118.757 114.554 0.265 0.000 2.771 71 T HA 0.468 4.818 4.350 -0.000 0.000 0.281 71 T C -0.443 174.361 174.700 0.172 0.000 0.982 71 T CA -0.528 61.689 62.100 0.195 0.000 0.978 71 T CB 0.469 69.424 68.868 0.146 0.000 0.930 71 T HN 0.156 nan 8.240 nan 0.000 0.447 72 L N 3.083 124.322 121.223 0.026 0.000 2.358 72 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 72 L C 0.360 177.125 176.870 -0.174 0.000 1.032 72 L CA -0.572 54.307 54.840 0.066 0.000 0.805 72 L CB 0.874 42.940 42.059 0.013 0.000 1.253 72 L HN 0.623 nan 8.230 nan 0.000 0.452 73 H N 1.825 120.944 119.070 0.083 0.000 2.547 73 H HA 0.345 4.901 4.556 -0.000 0.000 0.342 73 H C -1.100 174.246 175.328 0.030 0.000 1.048 73 H CA -0.877 55.201 56.048 0.049 0.000 1.204 73 H CB 2.332 32.116 29.762 0.037 0.000 1.493 73 H HN 0.265 nan 8.280 nan 0.000 0.511 74 L N 5.179 126.461 121.223 0.099 0.000 2.278 74 L HA 0.211 4.551 4.340 -0.000 0.000 0.287 74 L C -0.129 176.782 176.870 0.068 0.000 1.072 74 L CA -0.248 54.631 54.840 0.065 0.000 0.819 74 L CB 0.279 42.360 42.059 0.038 0.000 1.176 74 L HN 0.459 nan 8.230 nan 0.000 0.435 75 V N 2.850 122.797 119.914 0.054 0.000 3.126 75 V HA 0.598 4.718 4.120 -0.000 0.000 0.314 75 V C -0.054 176.056 176.094 0.026 0.000 1.138 75 V CA -1.249 61.075 62.300 0.039 0.000 1.034 75 V CB 1.709 33.552 31.823 0.033 0.000 1.075 75 V HN 0.569 nan 8.190 nan 0.000 0.442 76 L N 1.906 123.140 121.223 0.019 0.000 2.464 76 L HA 0.651 4.991 4.340 -0.000 0.000 0.264 76 L C 0.411 177.289 176.870 0.014 0.000 1.199 76 L CA -0.060 54.791 54.840 0.017 0.000 0.818 76 L CB 0.676 42.743 42.059 0.013 0.000 1.102 76 L HN 0.936 nan 8.230 nan 0.000 0.473 77 R N 0.000 120.509 120.500 0.015 0.000 0.000 77 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 77 R CA 0.000 56.108 56.100 0.013 0.000 0.000 77 R CB 0.000 30.309 30.300 0.015 0.000 0.000 77 R HN 0.000 nan 8.270 nan 0.000 0.000