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 1ibt_1_C DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRDX DATA SEQUENCE XXXXVLDGIV SYDRAETKNA YIGQINMTTA S 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 E N -0.221 119.973 120.200 -0.010 0.000 2.267 2 E HA -0.138 4.212 4.350 0.000 0.000 0.197 2 E C 1.603 178.197 176.600 -0.012 0.000 0.998 2 E CA 1.224 57.618 56.400 -0.009 0.000 0.830 2 E CB -0.205 29.491 29.700 -0.008 0.000 0.751 2 E HN 0.567 nan 8.360 nan 0.000 0.491 3 L N 1.089 122.303 121.223 -0.014 0.000 2.109 3 L HA -0.114 4.226 4.340 0.000 0.000 0.207 3 L C 1.646 178.504 176.870 -0.021 0.000 1.086 3 L CA 1.755 56.585 54.840 -0.017 0.000 0.760 3 L CB -0.290 41.757 42.059 -0.020 0.000 0.910 3 L HN -0.052 nan 8.230 nan 0.000 0.437 4 D N 0.151 120.537 120.400 -0.022 0.000 2.144 4 D HA -0.203 4.437 4.640 0.000 0.000 0.199 4 D C 2.073 178.362 176.300 -0.020 0.000 0.984 4 D CA 1.498 55.483 54.000 -0.025 0.000 0.834 4 D CB 0.068 40.853 40.800 -0.024 0.000 0.955 4 D HN 0.545 nan 8.370 nan 0.000 0.465 5 A N 1.528 124.339 122.820 -0.015 0.000 1.933 5 A HA -0.210 4.110 4.320 0.000 0.000 0.218 5 A C 2.076 179.653 177.584 -0.012 0.000 1.175 5 A CA 1.325 53.355 52.037 -0.012 0.000 0.628 5 A CB -0.320 18.674 19.000 -0.009 0.000 0.814 5 A HN 0.146 nan 8.150 nan 0.000 0.444 6 K N -0.994 119.398 120.400 -0.013 0.000 2.155 6 K HA -0.010 4.310 4.320 0.000 0.000 0.203 6 K C 1.649 178.241 176.600 -0.014 0.000 1.052 6 K CA 0.883 57.163 56.287 -0.012 0.000 0.948 6 K CB -0.242 32.251 32.500 -0.012 0.000 0.728 6 K HN 0.289 nan 8.250 nan 0.000 0.448 7 L N 1.710 122.922 121.223 -0.018 0.000 2.056 7 L HA -0.127 4.213 4.340 0.000 0.000 0.207 7 L C 1.514 178.373 176.870 -0.018 0.000 1.078 7 L CA 1.683 56.509 54.840 -0.022 0.000 0.749 7 L CB -0.889 41.150 42.059 -0.032 0.000 0.901 7 L HN 0.199 nan 8.230 nan 0.000 0.433 8 N N -0.641 118.049 118.700 -0.017 0.000 2.223 8 N HA -0.194 4.546 4.740 0.000 0.000 0.185 8 N C 1.380 176.885 175.510 -0.009 0.000 1.016 8 N CA 0.759 53.801 53.050 -0.013 0.000 0.863 8 N CB -0.051 38.429 38.487 -0.011 0.000 0.983 8 N HN 0.343 nan 8.380 nan 0.000 0.429 9 K N 0.446 120.841 120.400 -0.008 0.000 2.515 9 K HA -0.003 4.317 4.320 0.000 0.000 0.196 9 K C 1.053 177.650 176.600 -0.005 0.000 1.038 9 K CA 0.578 56.862 56.287 -0.006 0.000 0.967 9 K CB 0.157 32.653 32.500 -0.006 0.000 0.780 9 K HN 0.272 nan 8.250 nan 0.000 0.483 10 L N -1.077 120.142 121.223 -0.006 0.000 2.640 10 L HA 0.201 4.541 4.340 0.000 0.000 0.230 10 L C 1.087 177.956 176.870 -0.003 0.000 1.123 10 L CA 0.142 54.979 54.840 -0.005 0.000 0.900 10 L CB 0.629 42.684 42.059 -0.006 0.000 1.146 10 L HN 0.336 nan 8.230 nan 0.000 0.484 11 G N 0.118 108.916 108.800 -0.004 0.000 2.179 11 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 11 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 11 G C 0.051 174.949 174.900 -0.003 0.000 0.990 11 G CA -0.139 44.960 45.100 -0.001 0.000 0.646 11 G HN 0.049 nan 8.290 nan 0.000 0.517 12 V N 1.534 121.442 119.914 -0.010 0.000 2.532 12 V HA 0.672 4.792 4.120 0.000 0.000 0.295 12 V C 0.081 176.159 176.094 -0.026 0.000 1.041 12 V CA 0.112 62.401 62.300 -0.018 0.000 0.926 12 V CB 1.695 33.501 31.823 -0.029 0.000 0.992 12 V HN 0.622 nan 8.190 nan 0.000 0.457 13 D N 2.568 122.951 120.400 -0.030 0.000 2.523 13 D HA 0.570 5.210 4.640 0.000 0.000 0.236 13 D C -0.374 175.888 176.300 -0.063 0.000 1.094 13 D CA -1.026 52.953 54.000 -0.036 0.000 0.942 13 D CB 1.718 42.507 40.800 -0.018 0.000 1.447 13 D HN 0.310 nan 8.370 nan 0.000 0.479 14 R N 0.740 121.198 120.500 -0.069 0.000 2.816 14 R HA 0.367 4.707 4.340 0.000 0.000 0.382 14 R C -0.470 175.795 176.300 -0.057 0.000 1.140 14 R CA -0.502 55.534 56.100 -0.107 0.000 1.050 14 R CB 0.030 30.256 30.300 -0.123 0.000 1.396 14 R HN 0.438 nan 8.270 nan 0.000 0.583 15 I N 1.090 121.646 120.570 -0.022 0.000 2.353 15 I HA 0.374 4.544 4.170 0.000 0.000 0.293 15 I C 0.107 176.240 176.117 0.027 0.000 0.992 15 I CA -0.481 60.820 61.300 0.001 0.000 1.268 15 I CB 1.779 39.781 38.000 0.004 0.000 1.387 15 I HN 0.117 nan 8.210 nan 0.000 0.478 16 A N 8.123 130.965 122.820 0.036 0.000 2.651 16 A HA 0.694 5.014 4.320 0.000 0.000 0.290 16 A C -0.953 176.660 177.584 0.048 0.000 1.185 16 A CA -0.347 51.731 52.037 0.069 0.000 0.746 16 A CB 0.442 19.503 19.000 0.102 0.000 1.213 16 A HN 0.458 nan 8.150 nan 0.000 0.429 17 I N 1.169 121.757 120.570 0.030 0.000 2.545 17 I HA 0.452 4.622 4.170 0.000 0.000 0.292 17 I C 0.404 176.515 176.117 -0.010 0.000 1.040 17 I CA -0.401 60.908 61.300 0.015 0.000 1.068 17 I CB 2.029 40.035 38.000 0.011 0.000 1.251 17 I HN 0.547 nan 8.210 nan 0.000 0.424 18 S N 7.114 122.802 115.700 -0.019 0.000 2.480 18 S HA 0.469 4.939 4.470 0.000 0.000 0.286 18 S C -1.326 173.238 174.600 -0.060 0.000 1.180 18 S CA -1.213 56.938 58.200 -0.082 0.000 1.075 18 S CB 1.126 64.297 63.200 -0.049 0.000 0.996 18 S HN 0.511 nan 8.310 nan 0.000 0.487 19 P HA 0.009 nan 4.420 nan 0.000 0.234 19 P C -0.319 177.103 177.300 0.204 0.000 1.167 19 P CA 0.536 63.649 63.100 0.022 0.000 0.763 19 P CB -0.008 31.707 31.700 0.025 0.000 0.835 20 Y N 0.682 121.025 120.300 0.071 0.000 2.458 20 Y HA 0.399 4.949 4.550 0.000 0.000 0.322 20 Y C 1.214 177.102 175.900 -0.020 0.000 1.259 20 Y CA -2.538 55.599 58.100 0.063 0.000 1.302 20 Y CB 0.263 38.836 38.460 0.189 0.000 1.314 20 Y HN -0.262 nan 8.280 nan 0.000 0.509 21 K N 1.007 121.447 120.400 0.067 0.000 2.234 21 K HA 0.142 4.462 4.320 0.000 0.000 0.282 21 K C 0.510 176.927 176.600 -0.306 0.000 1.039 21 K CA 0.233 56.440 56.287 -0.133 0.000 0.928 21 K CB 0.592 32.959 32.500 -0.222 0.000 1.039 21 K HN 0.765 nan 8.250 nan 0.000 0.470 22 Q N 2.116 121.785 119.800 -0.219 0.000 2.306 22 Q HA -0.238 4.103 4.340 0.000 0.000 0.179 22 Q C -0.753 175.225 176.000 -0.036 0.000 2.892 22 Q CA 1.794 57.453 55.803 -0.239 0.000 0.250 22 Q CB -0.792 27.636 28.738 -0.516 0.000 0.245 22 Q HN 0.697 nan 8.270 nan 0.000 0.415 23 W N 2.746 124.125 121.300 0.132 0.000 2.190 23 W HA 0.312 4.972 4.660 0.000 0.000 0.330 23 W C 0.853 177.444 176.519 0.120 0.000 1.299 23 W CA 0.604 58.038 57.345 0.149 0.000 1.215 23 W CB -0.248 29.349 29.460 0.227 0.000 1.147 23 W HN 0.316 nan 8.180 nan 0.000 0.563 24 T N 1.191 115.937 114.554 0.319 0.000 2.824 24 T HA 0.810 5.160 4.350 0.000 0.000 0.277 24 T C 0.136 174.929 174.700 0.155 0.000 0.975 24 T CA -0.754 61.453 62.100 0.179 0.000 0.966 24 T CB 1.844 70.791 68.868 0.132 0.000 1.054 24 T HN 0.532 nan 8.240 nan 0.000 0.533 25 R N -0.968 119.571 120.500 0.064 0.000 2.781 25 R HA 0.702 5.042 4.340 0.000 0.000 0.268 25 R C -0.271 176.044 176.300 0.026 0.000 1.047 25 R CA -1.398 54.716 56.100 0.023 0.000 0.925 25 R CB 0.737 30.991 30.300 -0.077 0.000 1.246 25 R HN 0.818 nan 8.270 nan 0.000 0.456 26 G N 0.106 108.918 108.800 0.019 0.000 2.448 26 G HA2 0.279 4.239 3.960 0.000 0.000 0.285 26 G HA3 0.279 4.239 3.960 0.000 0.000 0.285 26 G C -1.159 173.785 174.900 0.073 0.000 1.176 26 G CA -0.474 44.657 45.100 0.051 0.000 0.852 26 G HN 0.513 nan 8.290 nan 0.000 0.530 27 Y N 1.464 121.764 120.300 0.000 0.000 2.597 27 Y HA 0.197 4.748 4.550 0.000 0.000 0.336 27 Y C 1.555 177.461 175.900 0.010 0.000 1.216 27 Y CA 0.726 58.841 58.100 0.026 0.000 1.463 27 Y CB 0.405 38.887 38.460 0.036 0.000 1.303 27 Y HN 0.708 nan 8.280 nan 0.000 0.576 28 M N 0.855 120.047 119.600 -0.680 0.000 2.949 28 M HA -0.298 4.183 4.480 0.000 0.000 0.194 28 M C -0.207 175.958 176.300 -0.224 0.000 0.618 28 M CA 1.112 56.106 55.300 -0.510 0.000 0.742 28 M CB -1.203 31.145 32.600 -0.420 0.000 2.662 28 M HN 0.694 nan 8.290 nan 0.000 0.291 29 E N 2.901 123.016 120.200 -0.141 0.000 2.383 29 E HA 0.193 4.543 4.350 0.000 0.000 0.264 29 E C -1.896 174.655 176.600 -0.082 0.000 1.050 29 E CA -1.344 55.004 56.400 -0.086 0.000 0.896 29 E CB 0.344 30.006 29.700 -0.063 0.000 0.982 29 E HN 0.168 nan 8.360 nan 0.000 0.424 30 P HA -0.005 nan 4.420 nan 0.000 0.271 30 P C 0.523 177.802 177.300 -0.034 0.000 1.216 30 P CA 0.313 63.390 63.100 -0.038 0.000 0.776 30 P CB 0.832 32.523 31.700 -0.015 0.000 0.881 31 G N 1.718 110.499 108.800 -0.031 0.000 2.175 31 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 31 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 31 G C 0.243 175.112 174.900 -0.051 0.000 0.982 31 G CA -0.363 44.722 45.100 -0.024 0.000 0.641 31 G HN 0.588 nan 8.290 nan 0.000 0.527 32 N N 0.207 118.868 118.700 -0.065 0.000 2.525 32 N HA 0.554 5.294 4.740 0.000 0.000 0.271 32 N C 0.340 175.833 175.510 -0.028 0.000 1.194 32 N CA -0.059 52.956 53.050 -0.059 0.000 0.964 32 N CB 0.703 39.158 38.487 -0.054 0.000 1.126 32 N HN 0.330 nan 8.380 nan 0.000 0.452 33 I N 1.019 121.581 120.570 -0.014 0.000 2.336 33 I HA 0.498 4.668 4.170 0.000 0.000 0.292 33 I C 0.855 176.979 176.117 0.011 0.000 0.991 33 I CA -0.111 61.188 61.300 -0.001 0.000 1.227 33 I CB 0.905 38.906 38.000 0.001 0.000 1.366 33 I HN 0.588 nan 8.210 nan 0.000 0.466 34 G N 4.810 113.618 108.800 0.014 0.000 2.459 34 G HA2 -0.155 3.805 3.960 0.000 0.000 0.685 34 G HA3 -0.155 3.805 3.960 0.000 0.000 0.685 34 G C -0.661 174.266 174.900 0.045 0.000 1.303 34 G CA -0.834 44.282 45.100 0.026 0.000 0.907 34 G HN 0.549 nan 8.290 nan 0.000 0.632 35 N N 0.162 118.894 118.700 0.053 0.000 2.282 35 N HA 0.402 5.142 4.740 0.000 0.000 0.240 35 N C 0.831 176.427 175.510 0.144 0.000 1.182 35 N CA 0.744 53.848 53.050 0.090 0.000 0.874 35 N CB 1.198 39.717 38.487 0.053 0.000 1.126 35 N HN 1.006 nan 8.380 nan 0.000 0.516 36 G N -0.377 108.494 108.800 0.118 0.000 3.175 36 G HA2 0.623 4.583 3.960 0.000 0.000 0.255 36 G HA3 0.623 4.583 3.960 0.000 0.000 0.255 36 G C -1.556 173.408 174.900 0.108 0.000 1.352 36 G CA -0.483 44.606 45.100 -0.019 0.000 1.037 36 G HN 0.102 nan 8.290 nan 0.000 0.556 37 Y N -2.766 117.503 120.300 -0.051 0.000 2.597 37 Y HA 0.753 5.303 4.550 0.000 0.000 0.340 37 Y C -1.043 174.816 175.900 -0.068 0.000 1.097 37 Y CA -1.762 56.289 58.100 -0.081 0.000 1.037 37 Y CB 1.181 39.395 38.460 -0.409 0.000 1.305 37 Y HN 0.435 nan 8.280 nan 0.000 0.463 38 V N 1.769 121.818 119.914 0.225 0.000 2.628 38 V HA 0.780 4.900 4.120 0.000 0.000 0.306 38 V C -0.254 175.919 176.094 0.131 0.000 1.045 38 V CA -0.338 62.049 62.300 0.145 0.000 0.905 38 V CB 1.687 33.561 31.823 0.084 0.000 0.997 38 V HN 1.051 nan 8.190 nan 0.000 0.436 39 T N 1.804 116.417 114.554 0.099 0.000 2.864 39 T HA 0.900 5.251 4.350 0.000 0.000 0.289 39 T C -0.311 174.407 174.700 0.030 0.000 1.082 39 T CA 0.171 62.295 62.100 0.041 0.000 1.009 39 T CB 1.952 70.830 68.868 0.018 0.000 1.234 39 T HN 1.177 nan 8.240 nan 0.000 0.526 40 G N 0.586 109.393 108.800 0.012 0.000 2.645 40 G HA2 0.597 4.557 3.960 0.000 0.000 0.292 40 G HA3 0.597 4.557 3.960 0.000 0.000 0.292 40 G C -2.336 172.565 174.900 0.001 0.000 1.415 40 G CA -0.674 44.433 45.100 0.011 0.000 0.785 40 G HN 0.673 nan 8.290 nan 0.000 0.483 41 L N 0.962 122.186 121.223 0.002 0.000 2.319 41 L HA 0.595 4.935 4.340 0.000 0.000 0.281 41 L C 0.111 176.977 176.870 -0.007 0.000 1.005 41 L CA -0.502 54.336 54.840 -0.004 0.000 0.828 41 L CB 1.770 43.829 42.059 -0.001 0.000 1.227 41 L HN 0.479 nan 8.230 nan 0.000 0.415 42 K N 3.338 123.729 120.400 -0.014 0.000 2.376 42 K HA 0.776 5.096 4.320 0.000 0.000 0.257 42 K C -1.500 175.086 176.600 -0.023 0.000 0.939 42 K CA -0.589 55.685 56.287 -0.021 0.000 0.809 42 K CB 1.846 34.324 32.500 -0.037 0.000 1.121 42 K HN 0.391 nan 8.250 nan 0.000 0.425 43 V N 0.773 120.676 119.914 -0.019 0.000 2.482 43 V HA 0.605 4.725 4.120 0.000 0.000 0.295 43 V C -0.910 175.172 176.094 -0.019 0.000 1.026 43 V CA -0.824 61.466 62.300 -0.016 0.000 0.856 43 V CB 1.619 33.437 31.823 -0.008 0.000 1.001 43 V HN 0.722 nan 8.190 nan 0.000 0.424 44 D N 2.629 123.012 120.400 -0.027 0.000 2.602 44 D HA 0.836 5.476 4.640 0.000 0.000 0.236 44 D C -0.904 175.382 176.300 -0.024 0.000 1.209 44 D CA -0.231 53.753 54.000 -0.027 0.000 0.831 44 D CB 2.762 43.538 40.800 -0.040 0.000 1.478 44 D HN 1.040 nan 8.370 nan 0.000 0.438 45 A N 0.335 123.147 122.820 -0.015 0.000 2.459 45 A HA 0.718 5.038 4.320 0.000 0.000 0.296 45 A C -0.473 177.109 177.584 -0.004 0.000 1.039 45 A CA -0.556 51.478 52.037 -0.005 0.000 0.698 45 A CB 1.904 20.907 19.000 0.004 0.000 1.261 45 A HN 0.444 nan 8.150 nan 0.000 0.405 46 G N 0.074 108.874 108.800 -0.000 0.000 2.470 46 G HA2 0.719 4.679 3.960 0.000 0.000 0.320 46 G HA3 0.719 4.679 3.960 0.000 0.000 0.320 46 G C -0.373 174.532 174.900 0.009 0.000 1.245 46 G CA 0.143 45.245 45.100 0.002 0.000 0.935 46 G HN 1.839 nan 8.290 nan 0.000 0.476 47 V N 0.585 120.504 119.914 0.008 0.000 2.432 47 V HA 0.852 4.972 4.120 0.000 0.000 0.271 47 V C 0.533 176.633 176.094 0.011 0.000 1.046 47 V CA -0.338 61.968 62.300 0.010 0.000 0.945 47 V CB 0.309 32.137 31.823 0.008 0.000 0.992 47 V HN 1.191 nan 8.190 nan 0.000 0.471 48 R N 3.888 124.395 120.500 0.012 0.000 2.502 48 R HA 0.617 4.957 4.340 0.000 0.000 0.300 48 R C -0.374 175.933 176.300 0.011 0.000 0.984 48 R CA -0.522 55.586 56.100 0.012 0.000 0.882 48 R CB 0.333 30.642 30.300 0.015 0.000 1.180 48 R HN 0.903 nan 8.270 nan 0.000 0.444 56 L N 1.116 122.330 121.223 -0.015 0.000 2.034 56 L HA -0.282 4.058 4.340 0.000 0.000 0.217 56 L C 2.091 178.960 176.870 -0.000 0.000 1.077 56 L CA 2.530 57.366 54.840 -0.006 0.000 0.769 56 L CB -1.117 40.941 42.059 -0.002 0.000 0.890 56 L HN 0.458 nan 8.230 nan 0.000 0.435 57 D N 0.719 121.117 120.400 -0.002 0.000 2.154 57 D HA -0.211 4.429 4.640 0.000 0.000 0.190 57 D C 2.183 178.487 176.300 0.008 0.000 1.003 57 D CA 1.762 55.764 54.000 0.003 0.000 0.849 57 D CB -0.611 40.187 40.800 -0.003 0.000 0.942 57 D HN 0.426 nan 8.370 nan 0.000 0.446 58 G N -0.049 108.743 108.800 -0.012 0.000 2.422 58 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 58 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 58 G C 1.677 176.571 174.900 -0.010 0.000 1.146 58 G CA 0.452 45.533 45.100 -0.032 0.000 0.769 58 G HN 0.249 nan 8.290 nan 0.000 0.547 59 I N 0.185 120.754 120.570 -0.002 0.000 2.193 59 I HA -0.113 4.057 4.170 0.000 0.000 0.240 59 I C 2.765 178.938 176.117 0.093 0.000 1.084 59 I CA 0.553 61.875 61.300 0.037 0.000 1.365 59 I CB -0.163 37.843 38.000 0.010 0.000 1.064 59 I HN 0.024 nan 8.210 nan 0.000 0.410 60 V N 0.799 120.747 119.914 0.058 0.000 2.358 60 V HA -0.234 3.886 4.120 0.000 0.000 0.246 60 V C 2.562 178.696 176.094 0.066 0.000 1.047 60 V CA 2.082 64.414 62.300 0.054 0.000 1.035 60 V CB -0.953 30.889 31.823 0.033 0.000 0.658 60 V HN 0.547 nan 8.190 nan 0.000 0.452 61 S N -0.821 114.923 115.700 0.074 0.000 2.399 61 S HA -0.246 4.224 4.470 0.000 0.000 0.231 61 S C 1.946 176.611 174.600 0.110 0.000 1.022 61 S CA 1.368 59.612 58.200 0.075 0.000 0.983 61 S CB -0.723 62.517 63.200 0.066 0.000 0.803 61 S HN 0.530 nan 8.310 nan 0.000 0.480 62 Y N 2.833 123.121 120.300 -0.019 0.000 2.030 62 Y HA -0.183 4.367 4.550 0.000 0.000 0.274 62 Y C 2.177 178.055 175.900 -0.036 0.000 1.153 62 Y CA 1.705 59.789 58.100 -0.027 0.000 1.115 62 Y CB -1.150 37.292 38.460 -0.029 0.000 0.969 62 Y HN 0.197 nan 8.280 nan 0.000 0.488 63 D N -0.825 119.596 120.400 0.035 0.000 2.133 63 D HA -0.211 4.429 4.640 0.000 0.000 0.192 63 D C 2.272 178.521 176.300 -0.084 0.000 1.001 63 D CA 1.648 55.615 54.000 -0.055 0.000 0.844 63 D CB -0.093 40.711 40.800 0.006 0.000 0.944 63 D HN 0.252 nan 8.370 nan 0.000 0.447 64 R N 0.159 120.639 120.500 -0.034 0.000 2.105 64 R HA -0.080 4.260 4.340 0.000 0.000 0.239 64 R C 2.161 178.424 176.300 -0.061 0.000 1.135 64 R CA 1.284 57.367 56.100 -0.028 0.000 0.967 64 R CB -0.598 29.701 30.300 -0.002 0.000 0.861 64 R HN 0.205 nan 8.270 nan 0.000 0.442 65 A N 1.453 124.209 122.820 -0.106 0.000 1.930 65 A HA -0.099 4.221 4.320 0.000 0.000 0.215 65 A C 1.995 179.459 177.584 -0.200 0.000 1.176 65 A CA 0.766 52.723 52.037 -0.134 0.000 0.632 65 A CB -0.189 18.724 19.000 -0.145 0.000 0.819 65 A HN 0.311 nan 8.150 nan 0.000 0.445 66 E N -0.187 119.829 120.200 -0.307 0.000 2.118 66 E HA -0.165 4.185 4.350 0.000 0.000 0.195 66 E C 1.753 178.171 176.600 -0.305 0.000 0.992 66 E CA 1.689 57.885 56.400 -0.339 0.000 0.804 66 E CB -0.354 29.110 29.700 -0.394 0.000 0.741 66 E HN 0.778 nan 8.360 nan 0.000 0.458 67 T N -1.196 113.232 114.554 -0.210 0.000 3.188 67 T HA 0.145 4.495 4.350 0.000 0.000 0.250 67 T C 0.392 175.115 174.700 0.038 0.000 1.077 67 T CA -0.289 61.768 62.100 -0.071 0.000 0.967 67 T CB 0.168 69.069 68.868 0.055 0.000 1.006 67 T HN -0.209 nan 8.240 nan 0.000 0.552 68 K N 1.686 122.072 120.400 -0.023 0.000 2.183 68 K HA 0.455 4.775 4.320 0.000 0.000 0.274 68 K C 0.588 177.195 176.600 0.011 0.000 1.009 68 K CA -0.328 55.961 56.287 0.004 0.000 0.888 68 K CB 0.341 32.831 32.500 -0.017 0.000 1.078 68 K HN 0.089 nan 8.250 nan 0.000 0.459 69 N N 1.384 120.106 118.700 0.036 0.000 1.258 69 N HA -0.309 4.431 4.740 0.000 0.000 0.141 69 N C -1.042 174.506 175.510 0.063 0.000 0.811 69 N CA 1.761 54.834 53.050 0.038 0.000 0.960 69 N CB -1.338 37.158 38.487 0.015 0.000 1.205 69 N HN 0.745 nan 8.380 nan 0.000 0.527 70 A N 0.814 123.661 122.820 0.044 0.000 2.524 70 A HA 0.079 4.399 4.320 0.000 0.000 0.271 70 A C -0.164 177.463 177.584 0.072 0.000 1.097 70 A CA 0.331 52.404 52.037 0.060 0.000 0.791 70 A CB -1.175 17.842 19.000 0.027 0.000 1.028 70 A HN 0.449 nan 8.150 nan 0.000 0.518 71 Y N 3.807 124.105 120.300 -0.003 0.000 2.650 71 Y HA 0.319 4.869 4.550 0.000 0.000 0.342 71 Y C 0.770 176.662 175.900 -0.013 0.000 1.110 71 Y CA 0.246 58.341 58.100 -0.008 0.000 1.438 71 Y CB 0.309 38.775 38.460 0.009 0.000 1.181 71 Y HN 0.682 nan 8.280 nan 0.000 0.526 72 I N 3.744 124.015 120.570 -0.498 0.000 3.176 72 I HA 0.540 4.710 4.170 0.000 0.000 0.339 72 I C 0.538 176.310 176.117 -0.575 0.000 1.505 72 I CA -0.568 60.510 61.300 -0.370 0.000 0.969 72 I CB 0.199 38.075 38.000 -0.207 0.000 1.636 72 I HN 0.631 nan 8.210 nan 0.000 0.523 73 G N 0.899 108.986 108.800 -1.188 0.000 2.467 73 G HA2 0.381 4.342 3.960 0.000 0.000 0.257 73 G HA3 0.381 4.342 3.960 0.000 0.000 0.257 73 G C 0.123 174.846 174.900 -0.295 0.000 1.227 73 G CA -0.113 44.539 45.100 -0.748 0.000 0.835 73 G HN 0.642 nan 8.290 nan 0.000 0.556 74 Q N -1.394 118.314 119.800 -0.153 0.000 2.481 74 Q HA -0.186 4.155 4.340 0.000 0.000 0.283 74 Q C -0.457 175.492 176.000 -0.086 0.000 1.292 74 Q CA 0.221 55.977 55.803 -0.078 0.000 0.819 74 Q CB -1.423 27.291 28.738 -0.040 0.000 1.202 74 Q HN 0.408 nan 8.270 nan 0.000 0.446 75 I N 0.533 121.050 120.570 -0.088 0.000 2.607 75 I HA 0.241 4.411 4.170 0.000 0.000 0.305 75 I C 0.171 176.266 176.117 -0.036 0.000 0.995 75 I CA -0.534 60.725 61.300 -0.070 0.000 1.148 75 I CB 1.722 39.668 38.000 -0.090 0.000 1.323 75 I HN 0.029 nan 8.210 nan 0.000 0.461 76 N N 5.235 123.922 118.700 -0.023 0.000 2.801 76 N HA 0.358 5.098 4.740 0.000 0.000 0.235 76 N C -0.506 175.005 175.510 0.001 0.000 1.069 76 N CA -0.439 52.606 53.050 -0.007 0.000 0.946 76 N CB 0.423 38.905 38.487 -0.009 0.000 1.212 76 N HN 0.507 nan 8.380 nan 0.000 0.509 77 M N 1.468 121.078 119.600 0.016 0.000 2.252 77 M HA 0.097 4.577 4.480 0.000 0.000 0.348 77 M C -0.650 175.662 176.300 0.019 0.000 1.334 77 M CA 0.775 56.090 55.300 0.024 0.000 1.071 77 M CB 0.196 32.836 32.600 0.066 0.000 1.763 77 M HN 0.262 nan 8.290 nan 0.000 0.452 78 T N 3.747 118.308 114.554 0.011 0.000 2.887 78 T HA 0.564 4.914 4.350 0.000 0.000 0.288 78 T C -0.696 174.007 174.700 0.004 0.000 1.021 78 T CA -0.774 61.330 62.100 0.006 0.000 1.000 78 T CB 1.789 70.659 68.868 0.003 0.000 1.034 78 T HN 0.687 nan 8.240 nan 0.000 0.467 79 T N 1.978 116.532 114.554 0.000 0.000 2.855 79 T HA 0.754 5.104 4.350 0.000 0.000 0.281 79 T C -0.455 174.241 174.700 -0.008 0.000 1.007 79 T CA -0.651 61.447 62.100 -0.003 0.000 1.009 79 T CB 1.460 70.327 68.868 -0.002 0.000 0.983 79 T HN 0.807 nan 8.240 nan 0.000 0.455 80 A N 2.208 125.019 122.820 -0.015 0.000 2.374 80 A HA 0.961 5.282 4.320 0.000 0.000 0.317 80 A C -0.165 177.407 177.584 -0.020 0.000 1.094 80 A CA -0.689 51.337 52.037 -0.019 0.000 0.765 80 A CB 1.322 20.300 19.000 -0.036 0.000 1.268 80 A HN 1.086 nan 8.150 nan 0.000 0.438 81 S N 0.000 115.691 115.700 -0.016 0.000 0.000 81 S HA 0.000 4.470 4.470 0.000 0.000 0.000 81 S CA 0.000 58.193 58.200 -0.013 0.000 0.000 81 S CB 0.000 63.194 63.200 -0.009 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000