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 1voq_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.300 177.300 0.001 0.000 0.000 16 P CA 0.000 63.100 63.100 0.001 0.000 0.000 16 P CB 0.000 31.701 31.700 0.001 0.000 0.000 17 S N -1.295 114.406 115.700 0.001 0.000 3.423 17 S HA -0.058 4.412 4.470 -0.000 0.000 0.847 17 S C -0.099 174.502 174.600 0.001 0.000 1.172 17 S CA 1.151 59.352 58.200 0.001 0.000 0.998 17 S CB -0.248 62.952 63.200 0.000 0.000 0.656 17 S HN 0.923 nan 8.310 nan 0.000 0.293 18 R N 1.530 122.032 120.500 0.002 0.000 3.404 18 R HA 0.674 5.014 4.340 -0.000 0.000 0.243 18 R C -0.137 176.164 176.300 0.002 0.000 1.474 18 R CA -0.647 55.455 56.100 0.003 0.000 1.018 18 R CB 0.705 31.009 30.300 0.006 0.000 1.568 18 R HN 0.707 nan 8.270 nan 0.000 0.498 19 K N -0.423 119.979 120.400 0.003 0.000 2.092 19 K HA 0.622 4.942 4.320 -0.000 0.000 0.256 19 K C -0.840 175.762 176.600 0.003 0.000 1.041 19 K CA -0.443 55.845 56.287 0.000 0.000 1.070 19 K CB 1.258 33.757 32.500 -0.002 0.000 1.707 19 K HN 0.536 nan 8.250 nan 0.000 0.750 20 A N 1.242 124.062 122.820 0.000 0.000 2.429 20 A HA 0.109 4.429 4.320 -0.000 0.000 0.242 20 A C -0.542 177.053 177.584 0.018 0.000 1.088 20 A CA 0.151 52.189 52.037 0.003 0.000 0.784 20 A CB 0.082 19.076 19.000 -0.010 0.000 1.038 20 A HN 0.478 nan 8.150 nan 0.000 0.501 21 K N 0.793 121.208 120.400 0.025 0.000 2.351 21 K HA 0.370 4.690 4.320 -0.000 0.000 0.287 21 K C -1.076 175.569 176.600 0.074 0.000 1.068 21 K CA 0.525 56.837 56.287 0.042 0.000 0.998 21 K CB -0.354 32.170 32.500 0.040 0.000 0.968 21 K HN 0.354 nan 8.250 nan 0.000 0.464 22 V N 5.199 125.166 119.914 0.088 0.000 2.588 22 V HA 0.521 4.641 4.120 -0.000 0.000 0.304 22 V C 0.314 176.478 176.094 0.117 0.000 1.042 22 V CA -0.717 61.679 62.300 0.160 0.000 0.877 22 V CB 1.670 33.593 31.823 0.165 0.000 0.996 22 V HN 0.922 nan 8.190 nan 0.000 0.425 23 K N 3.022 123.489 120.400 0.111 0.000 2.475 23 K HA 0.699 5.019 4.320 -0.000 0.000 0.304 23 K C -0.872 175.667 176.600 -0.102 0.000 2.145 23 K CA 0.349 56.642 56.287 0.009 0.000 1.121 23 K CB 0.926 33.439 32.500 0.023 0.000 3.238 23 K HN 0.736 nan 8.250 nan 0.000 0.873 24 A N 1.747 124.538 122.820 -0.048 0.000 3.422 24 A HA 0.348 4.668 4.320 -0.000 0.000 0.271 24 A C -0.031 177.583 177.584 0.050 0.000 1.104 24 A CA -0.402 51.612 52.037 -0.039 0.000 0.899 24 A CB 0.484 19.488 19.000 0.006 0.000 1.309 24 A HN 0.462 nan 8.150 nan 0.000 0.580 25 T N 1.208 115.811 114.554 0.082 0.000 2.542 25 T HA -0.022 4.328 4.350 -0.000 0.000 0.257 25 T C 1.303 176.053 174.700 0.083 0.000 1.111 25 T CA 0.980 63.140 62.100 0.100 0.000 1.203 25 T CB -0.253 68.706 68.868 0.152 0.000 0.866 25 T HN 0.381 nan 8.240 nan 0.000 0.399 26 L N 0.223 121.533 121.223 0.145 0.000 2.425 26 L HA 0.399 4.739 4.340 -0.000 0.000 0.225 26 L C 1.832 178.522 176.870 -0.300 0.000 1.222 26 L CA 0.975 55.824 54.840 0.016 0.000 0.832 26 L CB -0.572 41.566 42.059 0.132 0.000 1.238 26 L HN 0.644 nan 8.230 nan 0.000 0.533 27 G N -1.380 106.992 108.800 -0.714 0.000 3.912 27 G HA2 0.066 4.026 3.960 -0.000 0.000 0.203 27 G HA3 0.066 4.026 3.960 -0.000 0.000 0.203 27 G C 0.713 175.031 174.900 -0.971 0.000 1.112 27 G CA -0.142 44.291 45.100 -1.112 0.000 0.871 27 G HN 0.533 nan 8.290 nan 0.000 0.549 28 E N 0.643 120.437 120.200 -0.676 0.000 2.265 28 E HA 0.028 4.378 4.350 -0.000 0.000 0.196 28 E C 1.154 177.600 176.600 -0.257 0.000 0.996 28 E CA 0.551 56.754 56.400 -0.327 0.000 0.832 28 E CB -0.274 29.338 29.700 -0.146 0.000 0.756 28 E HN 0.681 nan 8.360 nan 0.000 0.491 29 F N 0.358 120.297 119.950 -0.020 0.000 2.112 29 F HA 0.532 5.059 4.527 -0.000 0.000 0.268 29 F C 0.131 175.914 175.800 -0.028 0.000 1.100 29 F CA -1.293 56.692 58.000 -0.024 0.000 1.170 29 F CB -0.063 38.916 39.000 -0.035 0.000 1.714 29 F HN -0.213 nan 8.300 nan 0.000 0.525 30 D N -1.725 118.918 120.400 0.405 0.000 2.746 30 D HA 0.211 4.851 4.640 -0.000 0.000 0.211 30 D C -0.984 175.398 176.300 0.136 0.000 1.242 30 D CA -0.473 53.664 54.000 0.229 0.000 0.790 30 D CB 0.778 41.647 40.800 0.115 0.000 1.744 30 D HN 0.625 nan 8.370 nan 0.000 0.520 31 L N 3.104 124.385 121.223 0.097 0.000 2.933 31 L HA 0.246 4.586 4.340 -0.000 0.000 0.258 31 L C 1.440 178.341 176.870 0.050 0.000 1.253 31 L CA 0.383 55.239 54.840 0.027 0.000 1.096 31 L CB -0.411 41.656 42.059 0.014 0.000 1.432 31 L HN 0.366 nan 8.230 nan 0.000 0.418 32 R N -1.193 119.355 120.500 0.080 0.000 2.834 32 R HA 0.052 4.392 4.340 -0.000 0.000 0.129 32 R C 0.034 176.468 176.300 0.223 0.000 0.870 32 R CA -0.197 55.989 56.100 0.144 0.000 1.989 32 R CB 0.182 30.545 30.300 0.105 0.000 1.647 32 R HN 0.143 nan 8.270 nan 0.000 0.512 33 D N 0.053 120.544 120.400 0.151 0.000 2.417 33 D HA 0.015 4.655 4.640 -0.000 0.000 0.250 33 D C 0.131 176.534 176.300 0.172 0.000 1.166 33 D CA 0.468 54.567 54.000 0.166 0.000 0.881 33 D CB 0.530 41.393 40.800 0.105 0.000 1.164 33 D HN 0.186 nan 8.370 nan 0.000 0.467 34 Y N 2.446 122.763 120.300 0.028 0.000 2.479 34 Y HA 0.137 4.687 4.550 0.000 0.000 0.283 34 Y C 2.203 178.119 175.900 0.027 0.000 1.109 34 Y CA -0.056 58.059 58.100 0.025 0.000 1.239 34 Y CB 0.107 38.578 38.460 0.019 0.000 1.108 34 Y HN 0.361 nan 8.280 nan 0.000 0.548 35 R N 1.229 121.831 120.500 0.170 0.000 2.139 35 R HA -0.137 4.202 4.340 -0.000 0.000 0.243 35 R C -0.344 175.997 176.300 0.068 0.000 1.145 35 R CA 1.468 57.629 56.100 0.102 0.000 0.976 35 R CB -0.804 29.543 30.300 0.078 0.000 0.866 35 R HN 0.489 nan 8.270 nan 0.000 0.449 36 N N -0.225 118.510 118.700 0.059 0.000 2.644 36 N HA 0.122 4.862 4.740 -0.000 0.000 0.313 36 N C -1.122 174.406 175.510 0.030 0.000 1.863 36 N CA -0.398 52.680 53.050 0.046 0.000 0.918 36 N CB 1.645 40.165 38.487 0.055 0.000 1.320 36 N HN -0.196 nan 8.380 nan 0.000 0.490 37 V N 1.002 120.905 119.914 -0.018 0.000 2.788 37 V HA -0.031 4.089 4.120 -0.000 0.000 0.307 37 V C 0.919 176.992 176.094 -0.035 0.000 1.069 37 V CA 1.078 63.327 62.300 -0.086 0.000 1.173 37 V CB 1.311 33.023 31.823 -0.186 0.000 0.925 37 V HN 0.540 nan 8.190 nan 0.000 0.492 38 E N 2.871 123.046 120.200 -0.042 0.000 3.875 38 E HA 0.016 4.366 4.350 -0.000 0.000 0.239 38 E C 1.515 178.102 176.600 -0.021 0.000 1.293 38 E CA 0.733 57.133 56.400 -0.001 0.000 1.646 38 E CB 0.078 29.824 29.700 0.078 0.000 1.954 38 E HN 0.315 nan 8.360 nan 0.000 0.686 39 V N 2.933 122.785 119.914 -0.104 0.000 2.453 39 V HA -0.215 3.905 4.120 -0.000 0.000 0.252 39 V C 2.364 178.433 176.094 -0.042 0.000 1.068 39 V CA 1.857 64.116 62.300 -0.068 0.000 1.070 39 V CB -0.537 30.954 31.823 -0.552 0.000 0.664 39 V HN 0.298 nan 8.190 nan 0.000 0.461 40 L N -0.551 120.605 121.223 -0.112 0.000 2.353 40 L HA -0.165 4.175 4.340 -0.000 0.000 0.220 40 L C 2.404 179.237 176.870 -0.063 0.000 1.133 40 L CA 2.061 56.838 54.840 -0.105 0.000 0.798 40 L CB -0.578 41.376 42.059 -0.174 0.000 0.922 40 L HN 0.383 nan 8.230 nan 0.000 0.445 41 K N -0.590 119.784 120.400 -0.045 0.000 2.267 41 K HA 0.014 4.334 4.320 -0.000 0.000 0.213 41 K C 2.379 178.956 176.600 -0.039 0.000 1.060 41 K CA -0.372 55.892 56.287 -0.038 0.000 0.935 41 K CB 0.146 32.622 32.500 -0.039 0.000 1.096 41 K HN -0.124 nan 8.250 nan 0.000 0.468 42 R N 0.549 121.024 120.500 -0.042 0.000 2.113 42 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 42 R C 1.994 178.169 176.300 -0.209 0.000 1.129 42 R CA 1.983 57.992 56.100 -0.151 0.000 0.915 42 R CB -0.795 29.375 30.300 -0.216 0.000 0.837 42 R HN 0.225 nan 8.270 nan 0.000 0.430 43 F N 0.811 120.697 119.950 -0.105 0.000 2.699 43 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 43 F C 1.366 177.114 175.800 -0.087 0.000 1.154 43 F CA -0.094 57.847 58.000 -0.099 0.000 1.457 43 F CB -0.363 38.557 39.000 -0.133 0.000 1.106 43 F HN 0.044 nan 8.300 nan 0.000 0.585 44 L N -0.011 121.245 121.223 0.056 0.000 2.472 44 L HA 0.228 4.568 4.340 -0.000 0.000 0.260 44 L C 0.888 177.752 176.870 -0.011 0.000 1.209 44 L CA -0.415 54.431 54.840 0.011 0.000 0.817 44 L CB 0.549 42.599 42.059 -0.014 0.000 1.106 44 L HN 0.091 nan 8.230 nan 0.000 0.479 45 S N 0.803 116.493 115.700 -0.016 0.000 2.573 45 S HA 0.038 4.508 4.470 -0.000 0.000 0.277 45 S C 0.476 175.060 174.600 -0.027 0.000 1.346 45 S CA -0.323 57.864 58.200 -0.022 0.000 1.034 45 S CB 0.515 63.700 63.200 -0.025 0.000 0.879 45 S HN 0.721 nan 8.310 nan 0.000 0.528 46 E N 0.769 120.953 120.200 -0.028 0.000 2.463 46 E HA 0.082 4.432 4.350 -0.000 0.000 0.191 46 E C -0.068 176.520 176.600 -0.021 0.000 1.083 46 E CA 0.222 56.606 56.400 -0.027 0.000 0.872 46 E CB 0.096 29.779 29.700 -0.028 0.000 0.966 46 E HN 0.673 nan 8.360 nan 0.000 0.491 47 T N -2.087 112.453 114.554 -0.023 0.000 2.831 47 T HA 0.355 4.705 4.350 -0.000 0.000 0.287 47 T C 0.990 175.670 174.700 -0.033 0.000 1.070 47 T CA -0.477 61.610 62.100 -0.022 0.000 1.010 47 T CB 1.513 70.368 68.868 -0.022 0.000 1.264 47 T HN 0.050 nan 8.240 nan 0.000 0.532 48 G N -0.066 108.708 108.800 -0.044 0.000 2.777 48 G HA2 0.068 4.028 3.960 -0.000 0.000 0.211 48 G HA3 0.068 4.028 3.960 -0.000 0.000 0.211 48 G C 0.180 175.019 174.900 -0.102 0.000 1.149 48 G CA -0.170 44.884 45.100 -0.076 0.000 0.785 48 G HN 0.556 nan 8.290 nan 0.000 0.536 49 K N 1.158 121.509 120.400 -0.082 0.000 2.437 49 K HA 0.066 4.386 4.320 -0.000 0.000 0.277 49 K C -0.020 176.540 176.600 -0.068 0.000 1.073 49 K CA 0.045 56.285 56.287 -0.079 0.000 1.105 49 K CB 0.850 33.319 32.500 -0.052 0.000 0.881 49 K HN 0.162 nan 8.250 nan 0.000 0.475 50 I N 4.947 125.471 120.570 -0.077 0.000 2.752 50 I HA -0.137 4.033 4.170 -0.000 0.000 0.286 50 I C 0.627 176.720 176.117 -0.041 0.000 1.180 50 I CA 0.029 61.294 61.300 -0.058 0.000 1.404 50 I CB -0.151 37.814 38.000 -0.059 0.000 1.389 50 I HN 0.380 nan 8.210 nan 0.000 0.549 51 L N 9.255 130.459 121.223 -0.032 0.000 2.700 51 L HA -0.101 4.239 4.340 -0.000 0.000 0.276 51 L C -1.407 175.451 176.870 -0.020 0.000 1.200 51 L CA -0.740 54.086 54.840 -0.023 0.000 0.951 51 L CB -0.283 41.766 42.059 -0.017 0.000 1.226 51 L HN 0.472 nan 8.230 nan 0.000 0.489 52 P HA -0.022 nan 4.420 nan 0.000 0.206 52 P C 1.152 178.446 177.300 -0.011 0.000 1.212 52 P CA 0.643 63.734 63.100 -0.014 0.000 0.919 52 P CB 0.266 31.958 31.700 -0.013 0.000 0.755 53 R N -2.946 117.549 120.500 -0.008 0.000 3.054 53 R HA 0.193 4.533 4.340 -0.000 0.000 0.112 53 R C 1.984 178.283 176.300 -0.002 0.000 0.821 53 R CA 0.350 56.446 56.100 -0.006 0.000 2.011 53 R CB -0.279 30.018 30.300 -0.005 0.000 1.632 53 R HN -0.159 nan 8.270 nan 0.000 0.493 54 R N 1.112 121.611 120.500 -0.001 0.000 2.234 54 R HA 0.103 4.443 4.340 -0.000 0.000 0.209 54 R C 1.853 178.156 176.300 0.005 0.000 1.077 54 R CA 1.474 57.575 56.100 0.002 0.000 0.866 54 R CB -0.619 29.681 30.300 -0.000 0.000 0.764 54 R HN -0.022 nan 8.270 nan 0.000 0.459 55 R N 0.990 121.492 120.500 0.003 0.000 2.371 55 R HA -0.071 4.269 4.340 -0.000 0.000 0.226 55 R C 1.770 178.079 176.300 0.014 0.000 1.132 55 R CA 1.230 57.335 56.100 0.007 0.000 1.027 55 R CB -0.938 29.362 30.300 -0.000 0.000 0.848 55 R HN 0.445 nan 8.270 nan 0.000 0.479 56 T N -0.650 113.909 114.554 0.008 0.000 2.897 56 T HA -0.085 4.265 4.350 -0.000 0.000 0.271 56 T C 1.573 176.286 174.700 0.022 0.000 1.084 56 T CA 1.389 63.493 62.100 0.007 0.000 1.123 56 T CB -0.087 68.778 68.868 -0.006 0.000 0.865 56 T HN 0.581 nan 8.240 nan 0.000 0.496 57 G N 0.937 109.756 108.800 0.033 0.000 3.444 57 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.222 57 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.222 57 G C 0.867 175.776 174.900 0.015 0.000 1.358 57 G CA 0.494 45.628 45.100 0.057 0.000 0.880 57 G HN 0.484 nan 8.290 nan 0.000 0.555 58 L N 0.654 121.864 121.223 -0.021 0.000 1.947 58 L HA 0.320 4.660 4.340 -0.000 0.000 0.211 58 L C 2.512 179.371 176.870 -0.018 0.000 1.098 58 L CA 2.730 57.546 54.840 -0.039 0.000 0.767 58 L CB -0.515 41.504 42.059 -0.065 0.000 0.891 58 L HN 0.929 nan 8.230 nan 0.000 0.436 59 S N -3.718 111.971 115.700 -0.017 0.000 6.738 59 S HA 0.223 4.693 4.470 -0.000 0.000 0.094 59 S C 0.595 175.189 174.600 -0.011 0.000 1.459 59 S CA 0.041 58.235 58.200 -0.010 0.000 1.010 59 S CB 0.600 63.794 63.200 -0.009 0.000 1.538 59 S HN 0.266 nan 8.310 nan 0.000 0.569 60 G N 0.729 109.522 108.800 -0.012 0.000 2.540 60 G HA2 0.225 4.185 3.960 -0.000 0.000 0.163 60 G HA3 0.225 4.185 3.960 -0.000 0.000 0.163 60 G C 0.829 175.722 174.900 -0.010 0.000 1.501 60 G CA 0.688 45.781 45.100 -0.011 0.000 0.715 60 G HN 0.561 nan 8.290 nan 0.000 1.086 61 K N 0.766 121.161 120.400 -0.009 0.000 2.057 61 K HA 0.030 4.350 4.320 -0.000 0.000 0.206 61 K C 1.526 178.122 176.600 -0.008 0.000 1.050 61 K CA 1.200 57.483 56.287 -0.007 0.000 0.935 61 K CB -0.037 32.460 32.500 -0.005 0.000 0.715 61 K HN 0.271 nan 8.250 nan 0.000 0.439 62 E N -0.144 120.049 120.200 -0.012 0.000 2.416 62 E HA -0.091 4.259 4.350 -0.000 0.000 0.189 62 E C 0.915 177.502 176.600 -0.021 0.000 1.091 62 E CA 0.047 56.438 56.400 -0.015 0.000 0.889 62 E CB 0.546 30.232 29.700 -0.022 0.000 1.015 62 E HN 0.205 nan 8.360 nan 0.000 0.479 63 Q N -0.016 119.774 119.800 -0.017 0.000 2.288 63 Q HA 0.091 4.431 4.340 -0.000 0.000 0.256 63 Q C 1.451 177.445 176.000 -0.011 0.000 0.835 63 Q CA 0.310 56.102 55.803 -0.018 0.000 0.958 63 Q CB 0.368 29.094 28.738 -0.020 0.000 1.125 63 Q HN 0.056 nan 8.270 nan 0.000 0.513 64 R N 0.184 120.679 120.500 -0.007 0.000 2.115 64 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 64 R C 1.802 178.102 176.300 -0.001 0.000 1.133 64 R CA 2.201 58.299 56.100 -0.004 0.000 0.935 64 R CB -0.477 29.822 30.300 -0.002 0.000 0.853 64 R HN 0.283 nan 8.270 nan 0.000 0.433 65 I N 0.134 120.705 120.570 0.002 0.000 3.228 65 I HA -0.087 4.083 4.170 -0.000 0.000 0.279 65 I C 2.039 178.162 176.117 0.011 0.000 1.221 65 I CA -0.010 61.295 61.300 0.008 0.000 1.458 65 I CB -0.079 37.927 38.000 0.011 0.000 1.105 65 I HN 0.068 nan 8.210 nan 0.000 0.445 66 L N 1.968 123.193 121.223 0.004 0.000 2.089 66 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 66 L C 2.641 179.514 176.870 0.005 0.000 1.079 66 L CA 2.134 56.976 54.840 0.002 0.000 0.758 66 L CB -0.727 41.323 42.059 -0.015 0.000 0.891 66 L HN 0.251 nan 8.230 nan 0.000 0.433 67 A N -0.503 122.316 122.820 -0.001 0.000 1.903 67 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 67 A C 2.328 179.918 177.584 0.010 0.000 1.191 67 A CA 2.529 54.565 52.037 -0.003 0.000 0.638 67 A CB -0.589 18.407 19.000 -0.008 0.000 0.823 67 A HN 0.597 nan 8.150 nan 0.000 0.451 68 K N -1.452 118.959 120.400 0.018 0.000 2.228 68 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 68 K C 1.967 178.598 176.600 0.051 0.000 1.051 68 K CA 1.218 57.522 56.287 0.028 0.000 0.960 68 K CB -0.281 32.232 32.500 0.022 0.000 0.743 68 K HN 0.421 nan 8.250 nan 0.000 0.458 69 T N 1.681 116.270 114.554 0.058 0.000 2.803 69 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 69 T C 1.757 176.557 174.700 0.166 0.000 1.052 69 T CA 1.169 63.332 62.100 0.105 0.000 1.136 69 T CB -0.085 68.834 68.868 0.085 0.000 0.864 69 T HN 0.175 nan 8.240 nan 0.000 0.467 70 I N -0.256 120.374 120.570 0.100 0.000 3.265 70 I HA 0.141 4.311 4.170 -0.000 0.000 0.282 70 I C 2.307 178.484 176.117 0.099 0.000 1.207 70 I CA 0.348 61.709 61.300 0.102 0.000 1.449 70 I CB -0.170 37.840 38.000 0.018 0.000 1.121 70 I HN 0.039 nan 8.210 nan 0.000 0.442 71 K N 1.835 122.272 120.400 0.063 0.000 2.281 71 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 71 K C 2.159 178.799 176.600 0.068 0.000 1.046 71 K CA 1.159 57.476 56.287 0.049 0.000 0.938 71 K CB 0.054 32.572 32.500 0.030 0.000 0.737 71 K HN 0.245 nan 8.250 nan 0.000 0.458 72 R N -0.037 120.511 120.500 0.080 0.000 2.103 72 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 72 R C 2.373 178.713 176.300 0.068 0.000 1.142 72 R CA 1.386 57.518 56.100 0.053 0.000 0.960 72 R CB -0.554 29.756 30.300 0.018 0.000 0.858 72 R HN 0.230 nan 8.270 nan 0.000 0.439 73 A N 1.528 124.427 122.820 0.133 0.000 1.917 73 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 73 A C 2.114 179.753 177.584 0.092 0.000 1.182 73 A CA 1.514 53.633 52.037 0.138 0.000 0.633 73 A CB -0.472 18.625 19.000 0.162 0.000 0.819 73 A HN 0.267 nan 8.150 nan 0.000 0.448 74 R N -0.684 119.869 120.500 0.087 0.000 2.109 74 R HA -0.122 4.218 4.340 -0.000 0.000 0.227 74 R C 2.081 178.427 176.300 0.078 0.000 1.132 74 R CA 1.926 58.084 56.100 0.096 0.000 0.907 74 R CB -0.656 29.714 30.300 0.116 0.000 0.825 74 R HN 0.578 nan 8.270 nan 0.000 0.432 75 I N 1.216 121.824 120.570 0.064 0.000 2.423 75 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 75 I C 1.787 177.922 176.117 0.029 0.000 1.151 75 I CA 1.129 62.455 61.300 0.043 0.000 1.421 75 I CB -0.178 37.841 38.000 0.032 0.000 1.079 75 I HN 0.204 nan 8.210 nan 0.000 0.431 76 L N 0.565 121.805 121.223 0.029 0.000 2.645 76 L HA 0.168 4.508 4.340 -0.000 0.000 0.235 76 L C 1.777 178.665 176.870 0.030 0.000 1.150 76 L CA 0.442 55.292 54.840 0.017 0.000 0.911 76 L CB -0.552 41.506 42.059 -0.002 0.000 1.077 76 L HN 0.471 nan 8.230 nan 0.000 0.438 77 G N 0.706 109.531 108.800 0.041 0.000 2.270 77 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.268 77 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.268 77 G C 1.041 175.973 174.900 0.053 0.000 0.982 77 G CA 0.891 46.016 45.100 0.042 0.000 0.628 77 G HN 0.419 nan 8.290 nan 0.000 0.544 78 L N -0.600 120.663 121.223 0.067 0.000 2.261 78 L HA 0.361 4.701 4.340 -0.000 0.000 0.216 78 L C 0.929 177.846 176.870 0.078 0.000 1.114 78 L CA 1.253 56.145 54.840 0.086 0.000 0.777 78 L CB -0.029 42.116 42.059 0.143 0.000 0.910 78 L HN 0.411 nan 8.230 nan 0.000 0.440 79 L N -1.701 119.567 121.223 0.076 0.000 2.465 79 L HA 0.367 4.707 4.340 -0.000 0.000 0.257 79 L C -2.029 174.892 176.870 0.085 0.000 0.988 79 L CA -1.733 53.149 54.840 0.070 0.000 0.827 79 L CB 2.226 44.324 42.059 0.065 0.000 1.397 79 L HN -0.256 nan 8.230 nan 0.000 0.410 80 P HA 0.109 nan 4.420 nan 0.000 0.273 80 P C 0.434 177.878 177.300 0.239 0.000 1.324 80 P CA 0.603 63.780 63.100 0.129 0.000 0.728 80 P CB 0.937 32.700 31.700 0.105 0.000 1.614 81 F N -1.885 118.071 119.950 0.009 0.000 2.423 81 F HA 0.336 4.863 4.527 0.000 0.000 0.269 81 F C 1.039 176.843 175.800 0.006 0.000 0.880 81 F CA 0.895 58.900 58.000 0.008 0.000 1.134 81 F CB 0.185 39.189 39.000 0.006 0.000 1.143 81 F HN 0.141 nan 8.300 nan 0.000 0.802 82 T N -0.757 113.876 114.554 0.131 0.000 2.787 82 T HA 0.410 4.760 4.350 -0.000 0.000 0.297 82 T C -0.733 173.994 174.700 0.044 0.000 1.221 82 T CA -0.525 61.588 62.100 0.022 0.000 1.006 82 T CB 1.500 70.366 68.868 -0.004 0.000 1.328 82 T HN 0.109 nan 8.240 nan 0.000 0.509 83 E N 0.293 120.503 120.200 0.016 0.000 3.232 83 E HA 0.630 4.980 4.350 -0.000 0.000 0.248 83 E C -0.982 175.628 176.600 0.017 0.000 1.048 83 E CA -0.899 55.511 56.400 0.016 0.000 1.204 83 E CB 0.616 30.317 29.700 0.001 0.000 1.535 83 E HN 0.254 nan 8.360 nan 0.000 0.567 84 K N -0.058 120.348 120.400 0.010 0.000 2.328 84 K HA 0.594 4.914 4.320 -0.000 0.000 0.246 84 K C -1.249 175.353 176.600 0.002 0.000 0.955 84 K CA -0.503 55.790 56.287 0.009 0.000 0.817 84 K CB 1.714 34.220 32.500 0.010 0.000 1.208 84 K HN 0.211 nan 8.250 nan 0.000 0.432 85 L N -0.240 120.984 121.223 0.002 0.000 2.630 85 L HA 0.678 5.018 4.340 -0.000 0.000 0.249 85 L C -1.646 175.224 176.870 -0.001 0.000 1.130 85 L CA -0.823 54.016 54.840 -0.002 0.000 0.987 85 L CB 2.206 44.262 42.059 -0.004 0.000 1.575 85 L HN 0.386 nan 8.230 nan 0.000 0.386 86 V N 0.905 120.818 119.914 -0.002 0.000 2.971 86 V HA 0.591 4.711 4.120 -0.000 0.000 0.309 86 V C -0.259 175.834 176.094 -0.002 0.000 1.130 86 V CA -0.754 61.545 62.300 -0.002 0.000 0.964 86 V CB 1.964 33.785 31.823 -0.003 0.000 1.029 86 V HN 0.616 nan 8.190 nan 0.000 0.427 87 R N 0.652 121.151 120.500 -0.001 0.000 3.994 87 R HA -0.179 4.161 4.340 -0.000 0.000 0.403 87 R C 0.424 176.724 176.300 -0.000 0.000 1.126 87 R CA 1.398 57.497 56.100 -0.001 0.000 1.143 87 R CB -1.924 28.374 30.300 -0.002 0.000 1.695 87 R HN 1.009 nan 8.270 nan 0.000 0.555 88 K N 0.000 120.400 120.400 0.000 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.287 56.287 0.000 0.000 0.838 88 K CB 0.000 32.501 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543