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 1fd7_1_M DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 P HA 0.195 nan 4.420 nan 0.000 0.266 2 P C -0.099 177.207 177.300 0.009 0.000 1.195 2 P CA 0.275 63.384 63.100 0.014 0.000 0.768 2 P CB 0.532 32.248 31.700 0.025 0.000 0.838 3 Q N 0.113 119.915 119.800 0.004 0.000 2.396 3 Q HA 0.081 4.421 4.340 0.000 0.000 0.209 3 Q C 0.659 176.658 176.000 -0.002 0.000 0.906 3 Q CA 0.670 56.474 55.803 0.001 0.000 0.927 3 Q CB 0.438 29.176 28.738 -0.001 0.000 1.069 3 Q HN 0.701 nan 8.270 nan 0.000 0.523 4 T N -3.610 110.942 114.554 -0.003 0.000 2.841 4 T HA 0.376 4.726 4.350 0.000 0.000 0.296 4 T C 0.631 175.324 174.700 -0.012 0.000 1.166 4 T CA -0.818 61.276 62.100 -0.010 0.000 1.007 4 T CB 1.190 70.050 68.868 -0.013 0.000 1.253 4 T HN 0.042 nan 8.240 nan 0.000 0.511 5 I N 0.575 121.132 120.570 -0.023 0.000 2.361 5 I HA -0.123 4.047 4.170 0.000 0.000 0.251 5 I C 2.127 178.223 176.117 -0.035 0.000 1.133 5 I CA 1.584 62.863 61.300 -0.035 0.000 1.413 5 I CB -0.195 37.775 38.000 -0.050 0.000 1.073 5 I HN 0.859 nan 8.210 nan 0.000 0.424 6 T N 0.102 114.638 114.554 -0.030 0.000 2.737 6 T HA -0.226 4.124 4.350 0.000 0.000 0.265 6 T C 1.723 176.415 174.700 -0.013 0.000 1.038 6 T CA 1.657 63.740 62.100 -0.028 0.000 1.144 6 T CB -0.211 68.640 68.868 -0.028 0.000 0.866 6 T HN 0.463 nan 8.240 nan 0.000 0.434 7 E N 0.608 120.804 120.200 -0.007 0.000 2.085 7 E HA -0.122 4.228 4.350 0.000 0.000 0.194 7 E C 2.197 178.809 176.600 0.021 0.000 0.994 7 E CA 0.833 57.234 56.400 0.003 0.000 0.801 7 E CB -0.215 29.486 29.700 0.001 0.000 0.743 7 E HN 0.406 nan 8.360 nan 0.000 0.453 8 L N 0.231 121.472 121.223 0.029 0.000 2.017 8 L HA -0.211 4.129 4.340 0.000 0.000 0.208 8 L C 2.638 179.588 176.870 0.134 0.000 1.073 8 L CA 1.555 56.441 54.840 0.077 0.000 0.745 8 L CB -0.387 41.705 42.059 0.054 0.000 0.894 8 L HN 0.369 nan 8.230 nan 0.000 0.432 9 c N -0.538 118.087 118.600 0.043 0.000 2.413 9 c HA -0.160 4.410 4.570 0.000 0.000 0.277 9 c C 2.994 177.138 174.090 0.090 0.000 1.265 9 c CA 1.517 57.852 56.329 0.011 0.000 1.752 9 c CB -0.835 41.633 42.510 -0.071 0.000 1.998 9 c HN 0.655 nan 8.230 nan 0.000 0.489 10 S N 0.173 115.907 115.700 0.055 0.000 2.507 10 S HA -0.106 4.364 4.470 0.000 0.000 0.235 10 S C 1.373 175.993 174.600 0.034 0.000 0.988 10 S CA 0.868 59.091 58.200 0.039 0.000 0.944 10 S CB -0.404 62.803 63.200 0.012 0.000 0.762 10 S HN 0.729 nan 8.310 nan 0.000 0.526 11 E N -0.316 119.905 120.200 0.035 0.000 2.482 11 E HA -0.001 4.349 4.350 0.000 0.000 0.196 11 E C -0.684 175.762 176.600 -0.257 0.000 1.047 11 E CA 0.524 56.848 56.400 -0.126 0.000 0.869 11 E CB 0.134 29.712 29.700 -0.203 0.000 0.836 11 E HN 0.520 nan 8.360 nan 0.000 0.520 12 Y N 0.167 120.479 120.300 0.019 0.000 2.429 12 Y HA 0.356 4.907 4.550 0.000 0.000 0.342 12 Y C 0.549 176.495 175.900 0.076 0.000 1.004 12 Y CA -1.091 57.053 58.100 0.074 0.000 1.075 12 Y CB 1.127 39.636 38.460 0.081 0.000 1.214 12 Y HN -0.273 nan 8.280 nan 0.000 0.455 13 R N 0.868 121.514 120.500 0.243 0.000 2.637 13 R HA 0.206 4.546 4.340 0.000 0.000 0.269 13 R C -0.095 176.362 176.300 0.261 0.000 1.089 13 R CA -0.342 55.870 56.100 0.187 0.000 1.177 13 R CB 0.124 30.505 30.300 0.135 0.000 1.091 13 R HN 0.920 nan 8.270 nan 0.000 0.540 14 N N -1.260 117.561 118.700 0.201 0.000 2.747 14 N HA -0.198 4.542 4.740 0.000 0.000 0.249 14 N C -0.950 174.705 175.510 0.242 0.000 1.107 14 N CA 1.043 54.234 53.050 0.235 0.000 0.707 14 N CB -1.027 37.633 38.487 0.288 0.000 1.054 14 N HN 0.774 nan 8.380 nan 0.000 0.555 15 T N -2.380 112.244 114.554 0.118 0.000 2.916 15 T HA 0.679 5.029 4.350 0.000 0.000 0.292 15 T C -0.740 173.966 174.700 0.010 0.000 1.064 15 T CA -0.868 61.223 62.100 -0.014 0.000 1.011 15 T CB 2.855 71.619 68.868 -0.174 0.000 1.152 15 T HN 0.276 nan 8.240 nan 0.000 0.510 16 Q N 0.595 120.393 119.800 -0.002 0.000 2.482 16 Q HA 0.556 4.896 4.340 0.000 0.000 0.286 16 Q C -1.654 174.338 176.000 -0.014 0.000 1.007 16 Q CA -1.228 54.570 55.803 -0.008 0.000 0.801 16 Q CB 1.561 30.294 28.738 -0.008 0.000 1.455 16 Q HN 0.580 nan 8.270 nan 0.000 0.398 17 I N 1.929 122.460 120.570 -0.065 0.000 2.353 17 I HA 0.318 4.488 4.170 0.000 0.000 0.293 17 I C -0.915 175.139 176.117 -0.105 0.000 0.992 17 I CA -0.579 60.685 61.300 -0.060 0.000 1.268 17 I CB 0.535 38.491 38.000 -0.073 0.000 1.387 17 I HN 0.648 nan 8.210 nan 0.000 0.478 18 Y N 3.569 123.808 120.300 -0.101 0.000 2.331 18 Y HA 0.247 4.797 4.550 0.000 0.000 0.338 18 Y C 0.683 176.510 175.900 -0.122 0.000 0.976 18 Y CA -0.352 57.700 58.100 -0.081 0.000 1.137 18 Y CB 1.714 40.131 38.460 -0.071 0.000 1.172 18 Y HN 0.409 nan 8.280 nan 0.000 0.478 19 T N 5.670 120.221 114.554 -0.006 0.000 2.728 19 T HA 0.233 4.583 4.350 0.000 0.000 0.296 19 T C 1.139 175.807 174.700 -0.052 0.000 0.940 19 T CA -0.243 61.831 62.100 -0.042 0.000 1.013 19 T CB 0.444 69.283 68.868 -0.049 0.000 0.912 19 T HN 0.468 nan 8.240 nan 0.000 0.484 20 I N 2.624 123.111 120.570 -0.138 0.000 2.499 20 I HA 0.088 4.258 4.170 0.000 0.000 0.243 20 I C 1.432 177.447 176.117 -0.169 0.000 1.085 20 I CA 0.576 61.717 61.300 -0.265 0.000 1.422 20 I CB -1.143 36.515 38.000 -0.570 0.000 1.165 20 I HN 0.684 nan 8.210 nan 0.000 0.440 21 N N 2.325 120.950 118.700 -0.126 0.000 2.738 21 N HA -0.212 4.529 4.740 0.000 0.000 0.249 21 N C -0.755 174.729 175.510 -0.043 0.000 1.047 21 N CA 0.806 53.817 53.050 -0.064 0.000 0.707 21 N CB -0.847 37.615 38.487 -0.043 0.000 0.937 21 N HN 0.545 nan 8.380 nan 0.000 0.545 22 D N -1.023 119.351 120.400 -0.042 0.000 2.653 22 D HA 0.269 4.909 4.640 0.000 0.000 0.258 22 D C -0.895 175.496 176.300 0.150 0.000 1.252 22 D CA -0.543 53.485 54.000 0.046 0.000 0.777 22 D CB 0.807 41.649 40.800 0.069 0.000 1.339 22 D HN 0.320 nan 8.370 nan 0.000 0.422 23 K N 0.927 121.439 120.400 0.185 0.000 2.138 23 K HA 0.459 4.779 4.320 0.000 0.000 0.251 23 K C 0.231 177.064 176.600 0.387 0.000 1.015 23 K CA -0.583 55.833 56.287 0.215 0.000 0.917 23 K CB 0.843 33.397 32.500 0.090 0.000 1.021 23 K HN 0.384 nan 8.250 nan 0.000 0.485 24 I N 2.549 123.297 120.570 0.296 0.000 2.556 24 I HA -0.133 4.037 4.170 0.000 0.000 0.284 24 I C 1.495 177.693 176.117 0.135 0.000 1.114 24 I CA -0.261 61.091 61.300 0.087 0.000 1.418 24 I CB 0.730 38.813 38.000 0.139 0.000 1.394 24 I HN 0.607 nan 8.210 nan 0.000 0.552 25 L N 5.932 127.160 121.223 0.007 0.000 2.084 25 L HA 0.100 4.440 4.340 0.000 0.000 0.202 25 L C 0.893 177.854 176.870 0.151 0.000 1.074 25 L CA 1.524 56.424 54.840 0.101 0.000 0.757 25 L CB -0.136 41.958 42.059 0.058 0.000 0.918 25 L HN 0.754 nan 8.230 nan 0.000 0.444 26 S N -1.663 114.028 115.700 -0.015 0.000 2.549 26 S HA 0.412 4.882 4.470 0.000 0.000 0.280 26 S C -1.231 173.236 174.600 -0.221 0.000 1.109 26 S CA -0.621 57.526 58.200 -0.089 0.000 0.905 26 S CB 1.834 64.980 63.200 -0.090 0.000 1.081 26 S HN 0.223 nan 8.310 nan 0.000 0.477 27 Y N 1.501 121.461 120.300 -0.567 0.000 2.328 27 Y HA 0.633 5.183 4.550 0.000 0.000 0.336 27 Y C -0.814 174.890 175.900 -0.326 0.000 0.960 27 Y CA -0.138 57.657 58.100 -0.508 0.000 1.134 27 Y CB 1.911 39.871 38.460 -0.833 0.000 1.166 27 Y HN 0.840 nan 8.280 nan 0.000 0.464 28 T N 6.559 120.680 114.554 -0.721 0.000 2.841 28 T HA 0.314 4.664 4.350 0.000 0.000 0.283 28 T C -1.485 172.810 174.700 -0.676 0.000 1.000 28 T CA -0.788 60.998 62.100 -0.524 0.000 0.977 28 T CB 1.350 70.043 68.868 -0.292 0.000 0.979 28 T HN 0.698 nan 8.240 nan 0.000 0.446 29 E N 1.734 121.672 120.200 -0.436 0.000 2.256 29 E HA 0.546 4.896 4.350 0.000 0.000 0.268 29 E C -1.360 175.157 176.600 -0.140 0.000 0.877 29 E CA -0.570 55.648 56.400 -0.304 0.000 0.757 29 E CB 1.568 31.172 29.700 -0.160 0.000 1.183 29 E HN 0.524 nan 8.360 nan 0.000 0.418 30 S N 4.021 119.657 115.700 -0.106 0.000 2.500 30 S HA 0.394 4.864 4.470 0.000 0.000 0.301 30 S C 0.230 174.805 174.600 -0.040 0.000 1.092 30 S CA -0.665 57.496 58.200 -0.066 0.000 1.030 30 S CB 0.895 64.055 63.200 -0.066 0.000 1.031 30 S HN 0.664 nan 8.310 nan 0.000 0.483 31 M N 3.553 123.137 119.600 -0.027 0.000 2.405 31 M HA 0.589 5.069 4.480 0.000 0.000 0.292 31 M C 0.371 176.662 176.300 -0.016 0.000 1.111 31 M CA -0.568 54.722 55.300 -0.017 0.000 0.979 31 M CB 0.274 32.869 32.600 -0.008 0.000 1.426 31 M HN 0.471 nan 8.290 nan 0.000 0.509 32 A N 1.659 124.466 122.820 -0.021 0.000 2.477 32 A HA 0.592 4.912 4.320 0.000 0.000 0.246 32 A C 0.841 178.415 177.584 -0.016 0.000 1.078 32 A CA 0.018 52.044 52.037 -0.018 0.000 0.770 32 A CB -0.225 18.762 19.000 -0.021 0.000 1.011 32 A HN 0.615 nan 8.150 nan 0.000 0.494 33 G N 1.047 109.839 108.800 -0.012 0.000 2.305 33 G HA2 0.376 4.336 3.960 0.000 0.000 0.243 33 G HA3 0.376 4.336 3.960 0.000 0.000 0.243 33 G C 0.472 175.366 174.900 -0.010 0.000 1.288 33 G CA 0.132 45.226 45.100 -0.010 0.000 0.901 33 G HN 0.918 nan 8.290 nan 0.000 0.516 34 K N 0.163 120.558 120.400 -0.009 0.000 3.547 34 K HA -0.136 4.184 4.320 0.000 0.000 0.309 34 K C 0.927 177.521 176.600 -0.010 0.000 1.324 34 K CA 1.227 57.509 56.287 -0.008 0.000 0.988 34 K CB -0.959 31.537 32.500 -0.008 0.000 1.261 34 K HN 0.605 nan 8.250 nan 0.000 0.444 35 R N 0.552 121.044 120.500 -0.015 0.000 2.661 35 R HA 0.134 4.474 4.340 0.000 0.000 0.429 35 R C -0.780 175.505 176.300 -0.025 0.000 1.044 35 R CA -0.270 55.818 56.100 -0.020 0.000 1.065 35 R CB 0.421 30.706 30.300 -0.026 0.000 1.377 35 R HN 0.144 nan 8.270 nan 0.000 0.600 36 E N 2.463 122.651 120.200 -0.020 0.000 1.858 36 E HA 0.153 4.503 4.350 0.000 0.000 0.267 36 E C 0.632 177.216 176.600 -0.027 0.000 1.215 36 E CA 0.252 56.639 56.400 -0.023 0.000 0.952 36 E CB 0.219 29.909 29.700 -0.016 0.000 1.058 36 E HN 0.273 nan 8.360 nan 0.000 0.407 37 M N -1.161 118.414 119.600 -0.042 0.000 2.813 37 M HA 0.680 5.160 4.480 0.000 0.000 0.270 37 M C -1.328 174.917 176.300 -0.092 0.000 1.267 37 M CA -1.250 54.021 55.300 -0.048 0.000 0.822 37 M CB 1.574 34.151 32.600 -0.038 0.000 1.671 37 M HN -0.037 nan 8.290 nan 0.000 0.468 38 V N 1.522 121.377 119.914 -0.098 0.000 2.735 38 V HA 0.673 4.793 4.120 0.000 0.000 0.310 38 V C -0.979 175.017 176.094 -0.163 0.000 1.061 38 V CA -0.532 61.651 62.300 -0.196 0.000 0.913 38 V CB 2.327 34.054 31.823 -0.160 0.000 1.005 38 V HN 0.744 nan 8.190 nan 0.000 0.428 39 I N 5.496 125.920 120.570 -0.243 0.000 2.498 39 I HA 0.598 4.768 4.170 0.000 0.000 0.290 39 I C -0.604 175.391 176.117 -0.204 0.000 1.032 39 I CA -0.511 60.690 61.300 -0.165 0.000 1.073 39 I CB 1.906 39.814 38.000 -0.154 0.000 1.251 39 I HN 0.577 nan 8.210 nan 0.000 0.426 40 I N 2.304 122.806 120.570 -0.113 0.000 2.740 40 I HA 0.860 5.030 4.170 0.000 0.000 0.303 40 I C -0.342 175.651 176.117 -0.206 0.000 1.044 40 I CA -0.389 60.809 61.300 -0.169 0.000 1.064 40 I CB 2.383 40.300 38.000 -0.139 0.000 1.249 40 I HN 0.585 nan 8.210 nan 0.000 0.433 41 T N 0.399 114.752 114.554 -0.335 0.000 2.901 41 T HA 0.733 5.083 4.350 0.000 0.000 0.293 41 T C -0.929 173.464 174.700 -0.511 0.000 1.084 41 T CA -0.528 61.400 62.100 -0.287 0.000 1.008 41 T CB 1.832 70.615 68.868 -0.141 0.000 1.170 41 T HN 0.480 nan 8.240 nan 0.000 0.509 42 F N -0.058 119.938 119.950 0.076 0.000 2.639 42 F HA 0.596 5.123 4.527 0.000 0.000 0.339 42 F C 1.637 177.474 175.800 0.061 0.000 1.071 42 F CA -1.361 56.695 58.000 0.093 0.000 0.994 42 F CB 1.872 40.949 39.000 0.128 0.000 1.341 42 F HN 0.560 nan 8.300 nan 0.000 0.498 43 K N -0.114 120.454 120.400 0.280 0.000 2.365 43 K HA -0.079 4.241 4.320 0.000 0.000 0.199 43 K C 1.902 178.583 176.600 0.134 0.000 1.045 43 K CA 1.213 57.594 56.287 0.157 0.000 0.962 43 K CB -0.114 32.466 32.500 0.132 0.000 0.759 43 K HN 0.660 nan 8.250 nan 0.000 0.469 44 S N -0.317 115.482 115.700 0.166 0.000 2.442 44 S HA -0.086 4.384 4.470 0.000 0.000 0.236 44 S C 1.564 176.226 174.600 0.103 0.000 1.007 44 S CA 1.156 59.433 58.200 0.128 0.000 0.965 44 S CB -0.216 63.073 63.200 0.148 0.000 0.773 44 S HN 0.447 nan 8.310 nan 0.000 0.504 45 G N 0.159 109.021 108.800 0.102 0.000 2.179 45 G HA2 -0.156 3.804 3.960 0.000 0.000 0.220 45 G HA3 -0.156 3.804 3.960 0.000 0.000 0.220 45 G C -0.286 174.615 174.900 0.002 0.000 0.990 45 G CA 0.005 45.132 45.100 0.045 0.000 0.646 45 G HN 0.529 nan 8.290 nan 0.000 0.517 46 E N 1.010 121.226 120.200 0.026 0.000 2.301 46 E HA 0.547 4.897 4.350 0.000 0.000 0.275 46 E C -0.281 176.149 176.600 -0.282 0.000 1.030 46 E CA 0.112 56.408 56.400 -0.173 0.000 0.852 46 E CB 1.420 31.011 29.700 -0.183 0.000 1.060 46 E HN 0.165 nan 8.360 nan 0.000 0.401 47 T N 2.711 116.930 114.554 -0.560 0.000 2.841 47 T HA 0.606 4.956 4.350 0.000 0.000 0.283 47 T C -0.719 173.521 174.700 -0.766 0.000 1.000 47 T CA -0.490 61.333 62.100 -0.462 0.000 0.977 47 T CB 0.327 69.040 68.868 -0.259 0.000 0.979 47 T HN 0.189 nan 8.240 nan 0.000 0.446 48 F N 1.699 121.626 119.950 -0.039 0.000 2.588 48 F HA 0.535 5.062 4.527 0.000 0.000 0.310 48 F C 0.086 175.870 175.800 -0.027 0.000 1.082 48 F CA -1.087 56.898 58.000 -0.025 0.000 0.929 48 F CB 2.087 41.095 39.000 0.013 0.000 1.254 48 F HN 0.487 nan 8.300 nan 0.000 0.455 49 Q N 0.415 120.329 119.800 0.190 0.000 2.399 49 Q HA 0.843 5.183 4.340 0.000 0.000 0.276 49 Q C -1.912 174.159 176.000 0.117 0.000 1.098 49 Q CA -1.155 54.706 55.803 0.096 0.000 0.827 49 Q CB 2.578 31.349 28.738 0.054 0.000 1.386 49 Q HN 0.429 nan 8.270 nan 0.000 0.443 50 V N 2.025 121.979 119.914 0.066 0.000 2.370 50 V HA 0.193 4.313 4.120 0.000 0.000 0.279 50 V C -0.055 176.073 176.094 0.057 0.000 1.029 50 V CA -0.495 61.848 62.300 0.073 0.000 0.870 50 V CB 1.039 32.888 31.823 0.043 0.000 0.984 50 V HN 0.773 nan 8.190 nan 0.000 0.451 51 E N 2.545 122.802 120.200 0.096 0.000 2.408 51 E HA 0.193 4.543 4.350 0.000 0.000 0.259 51 E C -0.435 176.199 176.600 0.057 0.000 1.110 51 E CA -0.407 56.048 56.400 0.093 0.000 0.929 51 E CB 1.098 30.900 29.700 0.169 0.000 0.971 51 E HN 0.469 nan 8.360 nan 0.000 0.438 52 V N 4.160 124.105 119.914 0.052 0.000 2.585 52 V HA 0.022 4.142 4.120 0.000 0.000 0.296 52 V C -2.031 174.106 176.094 0.072 0.000 1.035 52 V CA -1.255 61.063 62.300 0.030 0.000 1.084 52 V CB 0.184 32.021 31.823 0.023 0.000 0.953 52 V HN 0.617 nan 8.190 nan 0.000 0.483 53 P HA 0.239 nan 4.420 nan 0.000 0.261 53 P C 0.248 177.652 177.300 0.173 0.000 1.173 53 P CA 0.679 63.786 63.100 0.012 0.000 0.760 53 P CB 0.423 32.084 31.700 -0.064 0.000 0.783 54 G N 0.514 109.547 108.800 0.389 0.000 2.870 54 G HA2 0.381 4.341 3.960 0.000 0.000 0.299 54 G HA3 0.381 4.341 3.960 0.000 0.000 0.299 54 G C 0.009 174.952 174.900 0.072 0.000 1.324 54 G CA -0.597 44.580 45.100 0.128 0.000 0.808 54 G HN 0.288 nan 8.290 nan 0.000 0.535 55 S N 0.130 115.821 115.700 -0.015 0.000 2.710 55 S HA 0.016 4.487 4.470 0.000 0.000 0.224 55 S C 1.547 176.093 174.600 -0.090 0.000 0.948 55 S CA 0.506 58.690 58.200 -0.027 0.000 0.949 55 S CB 0.276 63.469 63.200 -0.012 0.000 0.778 55 S HN 0.656 nan 8.310 nan 0.000 0.498 56 Q N 1.111 120.780 119.800 -0.218 0.000 2.424 56 Q HA 0.097 4.437 4.340 0.000 0.000 0.204 56 Q C -0.422 175.348 176.000 -0.383 0.000 0.933 56 Q CA 0.626 56.227 55.803 -0.337 0.000 0.929 56 Q CB -0.487 27.972 28.738 -0.464 0.000 1.037 56 Q HN 0.684 nan 8.270 nan 0.000 0.511 57 H N 1.040 120.069 119.070 -0.069 0.000 2.479 57 H HA 0.551 5.107 4.556 0.000 0.000 0.335 57 H C 0.147 175.468 175.328 -0.012 0.000 1.142 57 H CA -0.863 55.161 56.048 -0.041 0.000 1.234 57 H CB 1.607 31.349 29.762 -0.032 0.000 1.503 57 H HN 0.208 nan 8.280 nan 0.000 0.510 58 I N -1.481 119.175 120.570 0.143 0.000 2.793 58 I HA 0.317 4.487 4.170 0.000 0.000 0.313 58 I C 0.619 176.782 176.117 0.076 0.000 0.998 58 I CA -0.753 60.599 61.300 0.086 0.000 1.140 58 I CB 1.585 39.630 38.000 0.075 0.000 1.327 58 I HN 0.519 nan 8.210 nan 0.000 0.491 59 D N 1.666 122.098 120.400 0.052 0.000 2.149 59 D HA -0.171 4.469 4.640 0.000 0.000 0.198 59 D C 1.932 178.254 176.300 0.036 0.000 0.990 59 D CA 1.828 55.850 54.000 0.038 0.000 0.839 59 D CB 0.271 41.088 40.800 0.029 0.000 0.948 59 D HN 0.650 nan 8.370 nan 0.000 0.460 60 S N -0.421 115.306 115.700 0.045 0.000 2.387 60 S HA -0.209 4.261 4.470 0.000 0.000 0.230 60 S C 1.816 176.443 174.600 0.046 0.000 1.035 60 S CA 0.973 59.201 58.200 0.046 0.000 1.014 60 S CB -0.244 62.993 63.200 0.061 0.000 0.836 60 S HN 0.434 nan 8.310 nan 0.000 0.466 61 Q N 0.316 120.149 119.800 0.055 0.000 2.389 61 Q HA 0.049 4.389 4.340 0.000 0.000 0.204 61 Q C 2.184 178.178 176.000 -0.009 0.000 0.944 61 Q CA 0.352 56.181 55.803 0.044 0.000 0.908 61 Q CB 0.008 28.797 28.738 0.084 0.000 1.002 61 Q HN 0.386 nan 8.270 nan 0.000 0.493 62 K N 1.672 122.066 120.400 -0.010 0.000 2.001 62 K HA -0.225 4.095 4.320 0.000 0.000 0.214 62 K C 1.578 178.163 176.600 -0.025 0.000 1.050 62 K CA 1.526 57.794 56.287 -0.031 0.000 0.934 62 K CB 0.058 32.552 32.500 -0.010 0.000 0.718 62 K HN 0.058 nan 8.250 nan 0.000 0.443 63 K N -0.172 120.224 120.400 -0.006 0.000 2.148 63 K HA -0.087 4.233 4.320 0.000 0.000 0.204 63 K C 2.148 178.748 176.600 -0.000 0.000 1.050 63 K CA 1.077 57.364 56.287 -0.001 0.000 0.942 63 K CB -0.094 32.410 32.500 0.007 0.000 0.724 63 K HN 0.251 nan 8.250 nan 0.000 0.446 64 A N 1.319 124.141 122.820 0.004 0.000 1.929 64 A HA -0.093 4.227 4.320 0.000 0.000 0.216 64 A C 2.058 179.643 177.584 0.001 0.000 1.176 64 A CA 1.023 53.066 52.037 0.011 0.000 0.628 64 A CB -0.437 18.580 19.000 0.028 0.000 0.816 64 A HN 0.144 nan 8.150 nan 0.000 0.444 65 I N -0.247 120.306 120.570 -0.028 0.000 2.226 65 I HA -0.209 3.961 4.170 0.000 0.000 0.245 65 I C 2.359 178.462 176.117 -0.024 0.000 1.100 65 I CA 1.174 62.445 61.300 -0.049 0.000 1.374 65 I CB -0.302 37.611 38.000 -0.144 0.000 1.057 65 I HN 0.244 nan 8.210 nan 0.000 0.413 66 E N 0.580 120.767 120.200 -0.022 0.000 2.110 66 E HA -0.247 4.103 4.350 0.000 0.000 0.193 66 E C 2.134 178.740 176.600 0.010 0.000 0.988 66 E CA 1.044 57.441 56.400 -0.005 0.000 0.804 66 E CB -0.441 29.256 29.700 -0.005 0.000 0.745 66 E HN 0.443 nan 8.360 nan 0.000 0.458 67 R N 0.094 120.600 120.500 0.010 0.000 2.075 67 R HA -0.101 4.239 4.340 0.000 0.000 0.232 67 R C 2.286 178.600 176.300 0.024 0.000 1.126 67 R CA 1.453 57.563 56.100 0.016 0.000 0.963 67 R CB -0.171 30.137 30.300 0.014 0.000 0.858 67 R HN 0.076 nan 8.270 nan 0.000 0.435 68 M N 1.307 120.922 119.600 0.024 0.000 2.117 68 M HA -0.123 4.357 4.480 0.000 0.000 0.262 68 M C 1.613 177.946 176.300 0.053 0.000 1.065 68 M CA 1.823 57.144 55.300 0.034 0.000 1.114 68 M CB -0.015 32.605 32.600 0.032 0.000 1.361 68 M HN 0.003 nan 8.290 nan 0.000 0.408 69 K N -0.232 120.200 120.400 0.053 0.000 2.097 69 K HA -0.147 4.173 4.320 0.000 0.000 0.206 69 K C 1.579 178.239 176.600 0.101 0.000 1.049 69 K CA 1.487 57.826 56.287 0.087 0.000 0.933 69 K CB -0.344 32.196 32.500 0.066 0.000 0.717 69 K HN 0.363 nan 8.250 nan 0.000 0.442 70 D N 0.145 120.581 120.400 0.060 0.000 2.117 70 D HA -0.116 4.524 4.640 0.000 0.000 0.197 70 D C 1.807 178.129 176.300 0.036 0.000 0.987 70 D CA 1.295 55.321 54.000 0.042 0.000 0.829 70 D CB -0.361 40.454 40.800 0.025 0.000 0.961 70 D HN 0.113 nan 8.370 nan 0.000 0.460 71 T N 0.843 115.422 114.554 0.042 0.000 2.821 71 T HA -0.016 4.334 4.350 0.000 0.000 0.267 71 T C 2.178 176.914 174.700 0.059 0.000 1.046 71 T CA 0.417 62.541 62.100 0.039 0.000 1.139 71 T CB -0.162 68.727 68.868 0.036 0.000 0.871 71 T HN 0.115 nan 8.240 nan 0.000 0.454 72 L N 0.550 121.830 121.223 0.095 0.000 2.046 72 L HA -0.079 4.261 4.340 0.000 0.000 0.208 72 L C 2.867 179.804 176.870 0.112 0.000 1.077 72 L CA 1.380 56.309 54.840 0.148 0.000 0.747 72 L CB -0.514 41.668 42.059 0.206 0.000 0.896 72 L HN 0.168 nan 8.230 nan 0.000 0.432 73 R N 0.388 120.901 120.500 0.021 0.000 2.073 73 R HA -0.213 4.127 4.340 0.000 0.000 0.234 73 R C 2.302 178.518 176.300 -0.141 0.000 1.134 73 R CA 1.814 57.731 56.100 -0.304 0.000 0.952 73 R CB -0.272 29.855 30.300 -0.289 0.000 0.850 73 R HN 0.198 nan 8.270 nan 0.000 0.433 74 I N 0.785 121.323 120.570 -0.053 0.000 2.439 74 I HA -0.156 4.014 4.170 0.000 0.000 0.251 74 I C 1.632 177.739 176.117 -0.016 0.000 1.139 74 I CA 1.570 62.850 61.300 -0.034 0.000 1.438 74 I CB -0.140 37.848 38.000 -0.021 0.000 1.085 74 I HN 0.164 nan 8.210 nan 0.000 0.427 75 T N -0.381 114.184 114.554 0.017 0.000 2.746 75 T HA -0.246 4.104 4.350 0.000 0.000 0.267 75 T C 1.740 176.458 174.700 0.031 0.000 1.039 75 T CA 1.992 64.113 62.100 0.035 0.000 1.142 75 T CB -0.573 68.340 68.868 0.075 0.000 0.866 75 T HN 0.497 nan 8.240 nan 0.000 0.444 76 Y N 1.660 121.929 120.300 -0.052 0.000 2.181 76 Y HA -0.038 4.512 4.550 0.000 0.000 0.288 76 Y C 1.950 177.805 175.900 -0.075 0.000 1.146 76 Y CA 1.135 59.199 58.100 -0.061 0.000 1.164 76 Y CB -0.470 37.927 38.460 -0.104 0.000 0.982 76 Y HN 0.117 nan 8.280 nan 0.000 0.515 77 L N -0.332 120.806 121.223 -0.140 0.000 2.141 77 L HA -0.148 4.193 4.340 0.000 0.000 0.209 77 L C 2.274 179.031 176.870 -0.187 0.000 1.094 77 L CA 1.762 56.492 54.840 -0.182 0.000 0.763 77 L CB -0.768 41.256 42.059 -0.059 0.000 0.908 77 L HN 0.391 nan 8.230 nan 0.000 0.437 78 T N -4.467 110.007 114.554 -0.134 0.000 3.107 78 T HA 0.051 4.401 4.350 0.000 0.000 0.249 78 T C 0.629 175.266 174.700 -0.106 0.000 1.096 78 T CA -0.195 61.846 62.100 -0.098 0.000 1.012 78 T CB -0.049 68.786 68.868 -0.055 0.000 0.977 78 T HN 0.349 nan 8.240 nan 0.000 0.527 79 E N 0.884 120.990 120.200 -0.158 0.000 2.389 79 E HA -0.138 4.213 4.350 0.000 0.000 0.243 79 E C -0.867 175.703 176.600 -0.049 0.000 1.154 79 E CA 0.362 56.685 56.400 -0.128 0.000 0.723 79 E CB -2.157 27.474 29.700 -0.116 0.000 1.261 79 E HN 0.514 nan 8.360 nan 0.000 0.390 80 T N 1.174 115.712 114.554 -0.026 0.000 2.794 80 T HA 0.143 4.493 4.350 0.000 0.000 0.296 80 T C 0.391 175.115 174.700 0.040 0.000 0.949 80 T CA -0.301 61.802 62.100 0.005 0.000 1.101 80 T CB 1.066 69.939 68.868 0.007 0.000 0.905 80 T HN 0.137 nan 8.240 nan 0.000 0.516 81 K N 4.170 124.590 120.400 0.033 0.000 2.416 81 K HA 0.185 4.505 4.320 0.000 0.000 0.283 81 K C -0.305 176.319 176.600 0.040 0.000 1.037 81 K CA -0.136 56.177 56.287 0.042 0.000 0.995 81 K CB 0.238 32.749 32.500 0.019 0.000 0.938 81 K HN 0.547 nan 8.250 nan 0.000 0.475 82 I N 4.072 124.673 120.570 0.052 0.000 2.396 82 I HA -0.010 4.160 4.170 0.000 0.000 0.292 82 I C 1.052 177.143 176.117 -0.045 0.000 0.999 82 I CA -0.392 60.917 61.300 0.016 0.000 1.310 82 I CB 1.458 39.489 38.000 0.052 0.000 1.404 82 I HN 0.837 nan 8.210 nan 0.000 0.496 83 D N 5.286 125.659 120.400 -0.044 0.000 2.178 83 D HA 0.075 4.715 4.640 0.000 0.000 0.217 83 D C 0.300 176.551 176.300 -0.082 0.000 0.992 83 D CA 1.456 55.423 54.000 -0.055 0.000 0.895 83 D CB 0.530 41.307 40.800 -0.039 0.000 1.031 83 D HN 0.404 nan 8.370 nan 0.000 0.453 84 K N -0.538 119.815 120.400 -0.079 0.000 2.395 84 K HA 0.597 4.917 4.320 0.000 0.000 0.247 84 K C -0.977 175.551 176.600 -0.121 0.000 0.973 84 K CA -0.714 55.517 56.287 -0.094 0.000 0.828 84 K CB 2.679 35.136 32.500 -0.072 0.000 1.272 84 K HN 0.006 nan 8.250 nan 0.000 0.439 85 L N 1.129 122.260 121.223 -0.153 0.000 2.385 85 L HA 0.455 4.795 4.340 0.000 0.000 0.273 85 L C -0.860 175.917 176.870 -0.155 0.000 0.990 85 L CA -1.007 53.705 54.840 -0.214 0.000 0.821 85 L CB 1.963 43.757 42.059 -0.442 0.000 1.279 85 L HN 0.666 nan 8.230 nan 0.000 0.412 86 c N 5.244 123.736 118.600 -0.180 0.000 2.255 86 c HA 0.759 5.329 4.570 0.000 0.000 0.326 86 c C 0.104 174.030 174.090 -0.274 0.000 1.258 86 c CA -0.463 55.745 56.329 -0.202 0.000 1.676 86 c CB -0.224 42.133 42.510 -0.255 0.000 2.314 86 c HN 0.601 nan 8.230 nan 0.000 0.509 87 V N 4.534 124.337 119.914 -0.185 0.000 2.914 87 V HA 0.698 4.818 4.120 0.000 0.000 0.314 87 V C -0.724 175.315 176.094 -0.091 0.000 1.084 87 V CA -0.905 61.326 62.300 -0.115 0.000 0.963 87 V CB 1.660 33.531 31.823 0.079 0.000 1.025 87 V HN 0.899 nan 8.190 nan 0.000 0.432 88 W N 3.401 124.738 121.300 0.062 0.000 2.322 88 W HA 0.354 5.014 4.660 0.000 0.000 0.307 88 W C 0.412 176.990 176.519 0.098 0.000 1.220 88 W CA -0.110 57.273 57.345 0.064 0.000 1.210 88 W CB 1.563 31.044 29.460 0.035 0.000 1.223 88 W HN 1.013 nan 8.180 nan 0.000 0.511 89 N N 0.948 119.834 118.700 0.310 0.000 2.235 89 N HA -0.128 4.612 4.740 0.000 0.000 0.209 89 N C 0.223 175.840 175.510 0.179 0.000 1.122 89 N CA -0.021 53.167 53.050 0.231 0.000 0.845 89 N CB -0.463 38.146 38.487 0.204 0.000 1.004 89 N HN 0.230 nan 8.380 nan 0.000 0.499 90 N N 0.317 119.129 118.700 0.188 0.000 2.327 90 N HA 0.080 4.820 4.740 0.000 0.000 0.231 90 N C -0.575 174.979 175.510 0.074 0.000 1.130 90 N CA -0.035 53.080 53.050 0.109 0.000 0.845 90 N CB 0.288 38.824 38.487 0.082 0.000 1.073 90 N HN -0.017 nan 8.380 nan 0.000 0.496 91 K N -0.405 120.053 120.400 0.098 0.000 2.508 91 K HA 0.481 4.801 4.320 0.000 0.000 0.260 91 K C -1.084 175.553 176.600 0.063 0.000 0.949 91 K CA -0.373 55.954 56.287 0.066 0.000 0.834 91 K CB 2.037 34.585 32.500 0.080 0.000 1.365 91 K HN -0.014 nan 8.250 nan 0.000 0.437 92 T N 2.931 117.505 114.554 0.032 0.000 2.881 92 T HA 0.431 4.781 4.350 0.000 0.000 0.291 92 T C -2.329 172.370 174.700 -0.002 0.000 0.990 92 T CA -1.249 60.858 62.100 0.012 0.000 0.976 92 T CB 1.670 70.539 68.868 0.001 0.000 0.970 92 T HN 0.320 nan 8.240 nan 0.000 0.438 93 P HA 0.244 nan 4.420 nan 0.000 0.274 93 P C -0.066 177.254 177.300 0.033 0.000 1.256 93 P CA -0.668 62.408 63.100 -0.040 0.000 0.795 93 P CB 0.529 32.173 31.700 -0.094 0.000 1.038 94 N N -0.650 118.078 118.700 0.047 0.000 2.345 94 N HA 0.094 4.834 4.740 0.000 0.000 0.243 94 N C 0.082 175.764 175.510 0.288 0.000 1.246 94 N CA 0.298 53.468 53.050 0.201 0.000 0.863 94 N CB 0.184 38.837 38.487 0.276 0.000 1.096 94 N HN 0.326 nan 8.380 nan 0.000 0.446 95 S N 2.035 117.920 115.700 0.308 0.000 2.437 95 S HA 0.358 4.828 4.470 0.000 0.000 0.305 95 S C -0.171 174.627 174.600 0.329 0.000 1.109 95 S CA -0.857 57.537 58.200 0.325 0.000 1.099 95 S CB 0.384 63.787 63.200 0.338 0.000 1.004 95 S HN 0.329 nan 8.310 nan 0.000 0.475 96 I N 4.663 125.368 120.570 0.224 0.000 2.533 96 I HA 0.184 4.354 4.170 0.000 0.000 0.284 96 I C 1.174 177.336 176.117 0.074 0.000 1.109 96 I CA -0.140 61.206 61.300 0.078 0.000 1.412 96 I CB 1.112 39.139 38.000 0.045 0.000 1.396 96 I HN 0.883 nan 8.210 nan 0.000 0.543 97 A N 5.450 128.135 122.820 -0.224 0.000 2.055 97 A HA 0.709 5.029 4.320 0.000 0.000 0.205 97 A C 0.751 178.174 177.584 -0.268 0.000 1.235 97 A CA 0.652 52.414 52.037 -0.458 0.000 0.822 97 A CB 0.337 18.572 19.000 -1.276 0.000 0.903 97 A HN 0.751 nan 8.150 nan 0.000 0.473 98 A N -1.005 121.678 122.820 -0.227 0.000 2.612 98 A HA 0.687 5.007 4.320 0.000 0.000 0.293 98 A C -1.342 176.171 177.584 -0.118 0.000 1.075 98 A CA -0.245 51.704 52.037 -0.146 0.000 0.680 98 A CB 0.684 19.594 19.000 -0.150 0.000 1.279 98 A HN 0.678 nan 8.150 nan 0.000 0.411 99 I N 0.829 121.354 120.570 -0.075 0.000 2.730 99 I HA 0.735 4.905 4.170 0.000 0.000 0.298 99 I C -0.460 175.631 176.117 -0.043 0.000 1.089 99 I CA -0.339 60.925 61.300 -0.059 0.000 1.041 99 I CB 2.331 40.317 38.000 -0.023 0.000 1.235 99 I HN 0.942 nan 8.210 nan 0.000 0.423 100 S N 6.153 121.828 115.700 -0.042 0.000 2.541 100 S HA 0.779 5.249 4.470 0.000 0.000 0.280 100 S C -0.986 173.601 174.600 -0.021 0.000 1.112 100 S CA -0.865 57.316 58.200 -0.030 0.000 0.925 100 S CB 1.936 65.115 63.200 -0.035 0.000 1.067 100 S HN 0.535 nan 8.310 nan 0.000 0.479 101 M N 2.378 121.971 119.600 -0.011 0.000 2.253 101 M HA 0.532 5.013 4.480 0.000 0.000 0.314 101 M C -0.651 175.645 176.300 -0.007 0.000 1.019 101 M CA -0.109 55.188 55.300 -0.004 0.000 0.932 101 M CB 2.198 34.802 32.600 0.007 0.000 1.606 101 M HN 0.811 nan 8.290 nan 0.000 0.430 102 K N 2.949 123.344 120.400 -0.009 0.000 2.705 102 K HA 0.467 4.787 4.320 0.000 0.000 0.238 102 K C -1.512 175.084 176.600 -0.007 0.000 0.996 102 K CA -0.136 56.145 56.287 -0.010 0.000 1.007 102 K CB 0.929 33.421 32.500 -0.013 0.000 1.206 102 K HN 0.857 nan 8.250 nan 0.000 0.488 103 N N 0.000 118.697 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667