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 2gc7_1_K DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.244 176.300 -0.093 0.000 2.045 1 D CA 0.000 53.954 54.000 -0.077 0.000 0.868 1 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 2 K N 0.551 120.868 120.400 -0.138 0.000 2.400 2 K HA 0.653 4.973 4.320 0.000 0.000 0.194 2 K C -0.230 176.209 176.600 -0.270 0.000 1.033 2 K CA 0.690 56.881 56.287 -0.160 0.000 1.021 2 K CB 1.236 33.607 32.500 -0.215 0.000 0.808 2 K HN 0.237 nan 8.250 nan 0.000 0.505 3 A N -0.303 122.312 122.820 -0.343 0.000 2.594 3 A HA 0.590 4.910 4.320 0.000 0.000 0.295 3 A C -0.818 176.565 177.584 -0.334 0.000 1.071 3 A CA -0.786 50.974 52.037 -0.461 0.000 0.685 3 A CB 1.082 19.561 19.000 -0.868 0.000 1.285 3 A HN 0.099 nan 8.150 nan 0.000 0.405 4 T N -1.331 113.041 114.554 -0.303 0.000 2.912 4 T HA 0.702 5.052 4.350 0.000 0.000 0.288 4 T C -0.761 173.800 174.700 -0.232 0.000 1.030 4 T CA -0.473 61.499 62.100 -0.214 0.000 1.020 4 T CB 1.003 69.780 68.868 -0.151 0.000 1.056 4 T HN 0.416 nan 8.240 nan 0.000 0.480 5 I N 3.791 124.256 120.570 -0.176 0.000 2.337 5 I HA 0.346 4.517 4.170 0.000 0.000 0.285 5 I C -1.588 174.446 176.117 -0.138 0.000 1.041 5 I CA -2.404 58.790 61.300 -0.177 0.000 1.199 5 I CB 1.127 39.066 38.000 -0.101 0.000 1.370 5 I HN 0.528 nan 8.210 nan 0.000 0.470 6 P HA -0.081 nan 4.420 nan 0.000 0.218 6 P C 0.093 177.328 177.300 -0.109 0.000 1.148 6 P CA 0.889 63.912 63.100 -0.128 0.000 0.822 6 P CB 0.331 31.950 31.700 -0.136 0.000 0.784 7 S N -1.175 114.478 115.700 -0.077 0.000 2.720 7 S HA 0.123 4.593 4.470 0.000 0.000 0.278 7 S C 0.597 175.271 174.600 0.122 0.000 1.172 7 S CA -0.704 57.504 58.200 0.014 0.000 1.019 7 S CB 0.827 64.052 63.200 0.042 0.000 1.049 7 S HN 0.018 nan 8.310 nan 0.000 0.483 8 E N 2.864 123.135 120.200 0.117 0.000 2.153 8 E HA -0.039 4.311 4.350 0.000 0.000 0.194 8 E C 0.019 176.755 176.600 0.227 0.000 0.988 8 E CA 0.800 57.300 56.400 0.167 0.000 0.811 8 E CB 0.197 29.943 29.700 0.077 0.000 0.746 8 E HN 0.571 nan 8.360 nan 0.000 0.466 9 S N 0.991 116.816 115.700 0.208 0.000 2.578 9 S HA 0.435 4.905 4.470 0.000 0.000 0.301 9 S C -2.519 172.261 174.600 0.299 0.000 1.091 9 S CA -1.389 56.926 58.200 0.191 0.000 1.032 9 S CB 1.851 65.124 63.200 0.122 0.000 1.064 9 S HN 0.044 nan 8.310 nan 0.000 0.508 10 P HA 0.332 nan 4.420 nan 0.000 0.269 10 P C -0.952 176.482 177.300 0.224 0.000 1.215 10 P CA -0.207 63.002 63.100 0.182 0.000 0.780 10 P CB 0.243 31.971 31.700 0.047 0.000 0.898 11 F N -0.911 119.103 119.950 0.106 0.000 2.640 11 F HA 0.822 5.350 4.527 0.000 0.000 0.324 11 F C -0.398 175.443 175.800 0.068 0.000 1.077 11 F CA -2.186 55.856 58.000 0.070 0.000 0.965 11 F CB 0.334 39.367 39.000 0.055 0.000 1.351 11 F HN 0.268 nan 8.300 nan 0.000 0.487 12 A N 0.743 123.702 122.820 0.231 0.000 2.540 12 A HA 0.461 4.782 4.320 0.000 0.000 0.239 12 A C 1.265 178.916 177.584 0.112 0.000 1.061 12 A CA 0.179 52.291 52.037 0.124 0.000 0.758 12 A CB -0.309 18.770 19.000 0.132 0.000 0.991 12 A HN 1.493 nan 8.150 nan 0.000 0.502 13 A N 2.717 125.552 122.820 0.026 0.000 1.972 13 A HA 0.153 4.473 4.320 0.000 0.000 0.219 13 A C 2.290 179.927 177.584 0.087 0.000 1.169 13 A CA 2.015 54.066 52.037 0.024 0.000 0.635 13 A CB -0.817 18.190 19.000 0.011 0.000 0.810 13 A HN 1.781 nan 8.150 nan 0.000 0.446 14 A N -0.159 122.713 122.820 0.087 0.000 2.076 14 A HA -0.152 4.168 4.320 0.000 0.000 0.220 14 A C 1.724 179.370 177.584 0.104 0.000 1.160 14 A CA 1.502 53.588 52.037 0.082 0.000 0.653 14 A CB -0.406 18.633 19.000 0.065 0.000 0.801 14 A HN 0.659 nan 8.150 nan 0.000 0.455 15 E N -0.384 119.914 120.200 0.164 0.000 2.489 15 E HA 0.109 4.459 4.350 0.000 0.000 0.193 15 E C -0.506 176.205 176.600 0.186 0.000 1.057 15 E CA -0.322 56.176 56.400 0.164 0.000 0.866 15 E CB 0.215 30.027 29.700 0.188 0.000 0.916 15 E HN 0.338 nan 8.360 nan 0.000 0.500 16 V N 2.426 122.473 119.914 0.221 0.000 2.479 16 V HA 0.094 4.214 4.120 0.000 0.000 0.281 16 V C 0.536 176.692 176.094 0.103 0.000 1.031 16 V CA -0.351 62.071 62.300 0.203 0.000 1.038 16 V CB 0.598 32.522 31.823 0.168 0.000 0.981 16 V HN 0.168 nan 8.190 nan 0.000 0.478 17 A N 4.780 127.644 122.820 0.074 0.000 2.540 17 A HA 0.157 4.478 4.320 0.000 0.000 0.239 17 A C 0.286 177.891 177.584 0.035 0.000 1.061 17 A CA -0.330 51.731 52.037 0.039 0.000 0.758 17 A CB -0.157 18.855 19.000 0.020 0.000 0.991 17 A HN 0.837 nan 8.150 nan 0.000 0.502 18 D N 0.969 121.384 120.400 0.026 0.000 2.414 18 D HA 0.402 5.042 4.640 0.000 0.000 0.242 18 D C 1.383 177.692 176.300 0.014 0.000 1.129 18 D CA 1.704 55.717 54.000 0.021 0.000 0.885 18 D CB 0.765 41.575 40.800 0.017 0.000 1.198 18 D HN 1.089 nan 8.370 nan 0.000 0.437 19 G N 0.539 109.346 108.800 0.012 0.000 2.179 19 G HA2 -0.174 3.786 3.960 0.000 0.000 0.260 19 G HA3 -0.174 3.786 3.960 0.000 0.000 0.260 19 G C 0.504 175.407 174.900 0.004 0.000 0.977 19 G CA 0.345 45.449 45.100 0.006 0.000 0.641 19 G HN 0.829 nan 8.290 nan 0.000 0.533 20 A N -0.152 122.673 122.820 0.008 0.000 2.332 20 A HA 0.715 5.036 4.320 0.000 0.000 0.258 20 A C 0.640 178.218 177.584 -0.011 0.000 1.087 20 A CA -0.227 51.813 52.037 0.004 0.000 0.802 20 A CB 0.348 19.360 19.000 0.020 0.000 1.042 20 A HN 0.789 nan 8.150 nan 0.000 0.489 21 I N 1.795 122.349 120.570 -0.026 0.000 2.436 21 I HA 0.218 4.388 4.170 0.000 0.000 0.289 21 I C -0.571 175.487 176.117 -0.098 0.000 1.083 21 I CA 0.100 61.366 61.300 -0.056 0.000 1.372 21 I CB 0.418 38.380 38.000 -0.064 0.000 1.408 21 I HN 0.197 nan 8.210 nan 0.000 0.516 22 V N 7.394 127.253 119.914 -0.092 0.000 2.680 22 V HA 0.405 4.525 4.120 0.000 0.000 0.309 22 V C -0.141 175.872 176.094 -0.135 0.000 1.052 22 V CA -0.713 61.519 62.300 -0.113 0.000 0.908 22 V CB 2.501 34.302 31.823 -0.037 0.000 1.001 22 V HN 0.352 nan 8.190 nan 0.000 0.431 23 V N 3.533 123.320 119.914 -0.212 0.000 2.350 23 V HA 0.397 4.517 4.120 0.000 0.000 0.285 23 V C -0.426 175.711 176.094 0.071 0.000 1.014 23 V CA -0.700 61.531 62.300 -0.116 0.000 0.831 23 V CB 1.498 33.130 31.823 -0.318 0.000 1.000 23 V HN 0.827 nan 8.190 nan 0.000 0.433 24 D N 4.636 125.100 120.400 0.107 0.000 2.302 24 D HA 0.463 5.103 4.640 0.000 0.000 0.248 24 D C -0.257 176.153 176.300 0.184 0.000 1.094 24 D CA 0.063 54.142 54.000 0.132 0.000 0.897 24 D CB 2.392 43.241 40.800 0.083 0.000 1.200 24 D HN 0.340 nan 8.370 nan 0.000 0.429 25 I N 1.446 122.114 120.570 0.163 0.000 2.355 25 I HA 0.537 4.707 4.170 0.000 0.000 0.288 25 I C -0.035 176.094 176.117 0.020 0.000 0.999 25 I CA -0.391 60.949 61.300 0.067 0.000 1.163 25 I CB 1.510 39.539 38.000 0.049 0.000 1.316 25 I HN 0.289 nan 8.210 nan 0.000 0.454 26 A N 5.040 127.843 122.820 -0.028 0.000 2.612 26 A HA 0.643 4.963 4.320 0.000 0.000 0.293 26 A C -0.433 177.141 177.584 -0.017 0.000 1.075 26 A CA -0.695 51.346 52.037 0.006 0.000 0.680 26 A CB 1.324 20.343 19.000 0.031 0.000 1.279 26 A HN 0.543 nan 8.150 nan 0.000 0.411 27 K N 1.609 122.019 120.400 0.015 0.000 3.156 27 K HA -0.161 4.160 4.320 0.000 0.000 0.266 27 K C 0.179 176.775 176.600 -0.006 0.000 0.966 27 K CA 1.062 57.357 56.287 0.012 0.000 0.719 27 K CB -1.488 31.018 32.500 0.010 0.000 1.333 27 K HN 1.470 nan 8.250 nan 0.000 0.468 28 M N -2.270 117.318 119.600 -0.020 0.000 2.461 28 M HA -0.275 4.205 4.480 0.000 0.000 0.203 28 M C 0.262 176.465 176.300 -0.161 0.000 0.428 28 M CA 1.918 57.179 55.300 -0.066 0.000 0.509 28 M CB -2.150 30.503 32.600 0.088 0.000 1.851 28 M HN 0.612 nan 8.290 nan 0.000 0.834 29 K N -1.930 118.312 120.400 -0.264 0.000 2.575 29 K HA 0.582 4.902 4.320 0.000 0.000 0.279 29 K C -1.408 175.037 176.600 -0.257 0.000 0.969 29 K CA -0.968 55.173 56.287 -0.243 0.000 0.868 29 K CB 1.318 33.786 32.500 -0.053 0.000 1.457 29 K HN -0.093 nan 8.250 nan 0.000 0.426 30 Y N 2.306 122.621 120.300 0.024 0.000 2.504 30 Y HA 0.114 4.664 4.550 0.000 0.000 0.351 30 Y C 1.187 177.142 175.900 0.093 0.000 0.988 30 Y CA -0.369 57.803 58.100 0.119 0.000 1.239 30 Y CB 1.045 39.633 38.460 0.214 0.000 1.128 30 Y HN 0.660 nan 8.280 nan 0.000 0.525 31 E N 1.469 121.787 120.200 0.197 0.000 2.219 31 E HA -0.116 4.234 4.350 0.000 0.000 0.198 31 E C 0.010 176.685 176.600 0.124 0.000 0.998 31 E CA 1.074 57.549 56.400 0.125 0.000 0.818 31 E CB 0.046 29.800 29.700 0.091 0.000 0.741 31 E HN 0.479 nan 8.360 nan 0.000 0.477 32 T N 2.155 116.806 114.554 0.161 0.000 3.060 32 T HA 0.237 4.587 4.350 0.000 0.000 0.367 32 T C -2.032 172.765 174.700 0.161 0.000 1.229 32 T CA -1.358 60.817 62.100 0.125 0.000 1.104 32 T CB 1.820 70.740 68.868 0.086 0.000 1.083 32 T HN -0.113 nan 8.240 nan 0.000 0.524 33 P HA -0.027 nan 4.420 nan 0.000 0.218 33 P C 0.380 177.724 177.300 0.074 0.000 1.149 33 P CA 0.801 63.961 63.100 0.100 0.000 0.817 33 P CB 0.453 32.198 31.700 0.074 0.000 0.785 34 E N -0.144 120.115 120.200 0.098 0.000 3.108 34 E HA 0.196 4.546 4.350 0.000 0.000 0.228 34 E C -0.996 175.711 176.600 0.179 0.000 1.176 34 E CA -0.448 56.018 56.400 0.111 0.000 0.881 34 E CB -0.021 29.756 29.700 0.127 0.000 1.354 34 E HN 0.021 nan 8.360 nan 0.000 0.400 35 L N 4.166 125.462 121.223 0.121 0.000 2.367 35 L HA 0.262 4.603 4.340 0.000 0.000 0.275 35 L C -0.578 176.330 176.870 0.065 0.000 1.129 35 L CA -0.082 54.818 54.840 0.100 0.000 0.839 35 L CB 0.434 42.505 42.059 0.020 0.000 1.133 35 L HN 0.552 nan 8.230 nan 0.000 0.453 36 H N 4.753 123.801 119.070 -0.038 0.000 2.504 36 H HA 0.456 5.012 4.556 0.000 0.000 0.322 36 H C -0.368 174.928 175.328 -0.054 0.000 1.055 36 H CA -0.571 55.449 56.048 -0.047 0.000 1.231 36 H CB 1.892 31.635 29.762 -0.032 0.000 1.417 36 H HN 0.509 nan 8.280 nan 0.000 0.472 37 V N 0.338 120.250 119.914 -0.004 0.000 3.156 37 V HA 0.568 4.688 4.120 0.000 0.000 0.311 37 V C -0.647 175.446 176.094 -0.002 0.000 1.208 37 V CA -1.135 61.159 62.300 -0.011 0.000 1.063 37 V CB 2.592 34.385 31.823 -0.051 0.000 1.098 37 V HN 0.461 nan 8.190 nan 0.000 0.452 38 K N 0.582 120.992 120.400 0.016 0.000 2.166 38 K HA 0.642 4.962 4.320 0.000 0.000 0.245 38 K C -0.645 175.983 176.600 0.047 0.000 0.967 38 K CA -0.802 55.501 56.287 0.027 0.000 0.863 38 K CB 2.216 34.732 32.500 0.026 0.000 1.107 38 K HN 0.642 nan 8.250 nan 0.000 0.436 39 V N 1.321 121.268 119.914 0.055 0.000 2.720 39 V HA 0.038 4.158 4.120 0.000 0.000 0.307 39 V C 1.567 177.702 176.094 0.068 0.000 1.071 39 V CA 1.891 64.237 62.300 0.078 0.000 1.199 39 V CB 0.003 31.865 31.823 0.065 0.000 0.900 39 V HN 1.094 nan 8.190 nan 0.000 0.494 40 G N 3.355 112.205 108.800 0.084 0.000 2.225 40 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 40 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 40 G C 0.028 174.963 174.900 0.058 0.000 0.988 40 G CA 0.126 45.258 45.100 0.055 0.000 0.625 40 G HN 0.678 nan 8.290 nan 0.000 0.527 41 D N 1.040 121.489 120.400 0.082 0.000 2.362 41 D HA 0.495 5.135 4.640 0.000 0.000 0.242 41 D C 0.344 176.708 176.300 0.106 0.000 1.132 41 D CA 0.739 54.782 54.000 0.073 0.000 0.907 41 D CB 0.984 41.819 40.800 0.058 0.000 1.195 41 D HN 0.077 nan 8.370 nan 0.000 0.429 42 T N 1.166 115.754 114.554 0.058 0.000 2.758 42 T HA 0.364 4.714 4.350 0.000 0.000 0.285 42 T C -0.047 174.670 174.700 0.029 0.000 0.981 42 T CA -0.598 61.530 62.100 0.046 0.000 0.965 42 T CB 1.112 69.982 68.868 0.003 0.000 0.927 42 T HN -0.038 nan 8.240 nan 0.000 0.448 43 V N 4.020 123.963 119.914 0.048 0.000 2.472 43 V HA 0.519 4.639 4.120 0.000 0.000 0.290 43 V C 0.347 176.317 176.094 -0.208 0.000 1.037 43 V CA -0.530 61.683 62.300 -0.145 0.000 0.908 43 V CB 1.772 33.459 31.823 -0.227 0.000 0.985 43 V HN 0.927 nan 8.190 nan 0.000 0.454 44 T N 4.497 118.891 114.554 -0.267 0.000 2.841 44 T HA 0.400 4.751 4.350 0.000 0.000 0.285 44 T C -0.805 173.809 174.700 -0.143 0.000 0.991 44 T CA -0.305 61.750 62.100 -0.074 0.000 0.966 44 T CB 0.775 69.671 68.868 0.047 0.000 0.962 44 T HN 0.568 nan 8.240 nan 0.000 0.438 45 W N 3.728 125.076 121.300 0.080 0.000 2.417 45 W HA 0.595 5.255 4.660 0.000 0.000 0.317 45 W C -0.444 176.110 176.519 0.058 0.000 1.121 45 W CA -0.886 56.521 57.345 0.104 0.000 1.208 45 W CB 0.908 30.459 29.460 0.152 0.000 1.253 45 W HN 0.408 nan 8.180 nan 0.000 0.533 46 I N 3.540 124.257 120.570 0.245 0.000 2.439 46 I HA 0.061 4.231 4.170 0.000 0.000 0.285 46 I C 0.026 176.236 176.117 0.154 0.000 1.021 46 I CA -0.818 60.561 61.300 0.132 0.000 1.091 46 I CB 1.599 39.637 38.000 0.064 0.000 1.242 46 I HN 0.234 nan 8.210 nan 0.000 0.439 47 N N 5.811 124.592 118.700 0.135 0.000 2.442 47 N HA 0.164 4.904 4.740 0.000 0.000 0.265 47 N C 0.594 176.166 175.510 0.103 0.000 1.138 47 N CA -0.025 53.112 53.050 0.146 0.000 0.956 47 N CB 0.889 39.468 38.487 0.153 0.000 1.067 47 N HN 0.379 nan 8.380 nan 0.000 0.474 48 R N 1.646 122.207 120.500 0.102 0.000 2.334 48 R HA 0.110 4.450 4.340 0.000 0.000 0.216 48 R C -0.066 176.276 176.300 0.069 0.000 0.905 48 R CA 0.159 56.302 56.100 0.073 0.000 1.064 48 R CB -0.232 30.105 30.300 0.063 0.000 1.046 48 R HN 0.769 nan 8.270 nan 0.000 0.508 49 E N -1.599 118.657 120.200 0.092 0.000 2.378 49 E HA 0.601 4.952 4.350 0.000 0.000 0.265 49 E C 0.063 176.693 176.600 0.051 0.000 0.932 49 E CA -0.482 55.962 56.400 0.074 0.000 0.795 49 E CB 1.261 31.017 29.700 0.094 0.000 1.296 49 E HN -0.181 nan 8.360 nan 0.000 0.438 50 A N 1.400 124.235 122.820 0.025 0.000 1.933 50 A HA -0.108 4.213 4.320 0.000 0.000 0.218 50 A C 1.323 178.887 177.584 -0.033 0.000 1.175 50 A CA 1.216 53.253 52.037 0.001 0.000 0.628 50 A CB -0.574 18.426 19.000 -0.000 0.000 0.814 50 A HN 0.673 nan 8.150 nan 0.000 0.444 51 M N 1.255 120.822 119.600 -0.055 0.000 2.390 51 M HA 0.192 4.672 4.480 0.000 0.000 0.353 51 M C -2.693 173.409 176.300 -0.331 0.000 1.623 51 M CA -2.177 53.024 55.300 -0.165 0.000 1.065 51 M CB -0.046 32.448 32.600 -0.177 0.000 2.025 51 M HN -0.099 nan 8.290 nan 0.000 0.461 52 P HA 0.147 nan 4.420 nan 0.000 0.268 52 P C -1.276 175.790 177.300 -0.389 0.000 1.205 52 P CA 0.388 63.355 63.100 -0.222 0.000 0.771 52 P CB 0.521 32.148 31.700 -0.122 0.000 0.858 53 H N 1.393 120.471 119.070 0.014 0.000 3.008 53 H HA 0.452 5.008 4.556 0.000 0.000 0.354 53 H C -0.138 175.156 175.328 -0.058 0.000 1.252 53 H CA -0.400 55.646 56.048 -0.004 0.000 1.117 53 H CB 2.302 32.075 29.762 0.017 0.000 1.857 53 H HN 0.495 nan 8.280 nan 0.000 0.547 54 N N -0.459 118.277 118.700 0.060 0.000 3.316 54 N HA 0.366 5.106 4.740 0.000 0.000 0.300 54 N C -1.261 174.186 175.510 -0.105 0.000 1.567 54 N CA -0.545 52.447 53.050 -0.096 0.000 0.821 54 N CB 1.494 39.865 38.487 -0.195 0.000 1.748 54 N HN 0.332 nan 8.380 nan 0.000 0.603 55 V N -2.855 116.882 119.914 -0.294 0.000 2.604 55 V HA 0.647 4.768 4.120 0.000 0.000 0.305 55 V C -0.852 175.074 176.094 -0.279 0.000 1.043 55 V CA -0.582 61.465 62.300 -0.421 0.000 0.888 55 V CB 1.204 32.436 31.823 -0.985 0.000 0.995 55 V HN 0.957 nan 8.190 nan 0.000 0.429 56 H N 3.948 122.727 119.070 -0.486 0.000 2.840 56 H HA 0.661 5.217 4.556 0.000 0.000 0.340 56 H C -2.047 173.052 175.328 -0.383 0.000 1.004 56 H CA -0.911 54.898 56.048 -0.399 0.000 1.288 56 H CB 1.570 30.958 29.762 -0.623 0.000 1.607 56 H HN 0.672 nan 8.280 nan 0.000 0.522 57 F N 5.510 125.605 119.950 0.242 0.000 2.411 57 F HA 0.205 4.732 4.527 0.000 0.000 0.352 57 F C 0.372 176.323 175.800 0.252 0.000 1.123 57 F CA -0.827 57.294 58.000 0.202 0.000 1.044 57 F CB 1.314 40.395 39.000 0.135 0.000 1.135 57 F HN 0.298 nan 8.300 nan 0.000 0.461 58 V N 1.148 121.240 119.914 0.298 0.000 3.287 58 V HA 0.599 4.719 4.120 0.000 0.000 0.306 58 V C 0.655 176.880 176.094 0.217 0.000 1.103 58 V CA -1.239 61.200 62.300 0.232 0.000 1.159 58 V CB 0.109 32.006 31.823 0.123 0.000 1.036 58 V HN 0.940 nan 8.190 nan 0.000 0.487 59 A N 2.445 125.365 122.820 0.167 0.000 2.565 59 A HA 0.492 4.812 4.320 0.000 0.000 0.237 59 A C 1.607 179.259 177.584 0.113 0.000 1.053 59 A CA 0.620 52.730 52.037 0.123 0.000 0.755 59 A CB -0.808 18.247 19.000 0.092 0.000 0.980 59 A HN 2.826 nan 8.150 nan 0.000 0.506 60 G N 0.793 109.653 108.800 0.100 0.000 2.241 60 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 60 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 60 G C 0.908 175.889 174.900 0.134 0.000 0.998 60 G CA 0.647 45.806 45.100 0.098 0.000 0.621 60 G HN 1.209 nan 8.290 nan 0.000 0.519 61 V N 0.646 120.668 119.914 0.180 0.000 2.302 61 V HA 0.177 4.297 4.120 0.000 0.000 0.243 61 V C 2.513 178.741 176.094 0.222 0.000 1.036 61 V CA 2.105 64.567 62.300 0.271 0.000 1.020 61 V CB -0.257 31.798 31.823 0.387 0.000 0.657 61 V HN 0.361 nan 8.190 nan 0.000 0.453 62 L N -0.956 120.302 121.223 0.057 0.000 2.664 62 L HA 0.541 4.881 4.340 0.000 0.000 0.233 62 L C 0.772 177.588 176.870 -0.090 0.000 1.113 62 L CA 0.588 55.334 54.840 -0.156 0.000 0.896 62 L CB 0.465 42.293 42.059 -0.384 0.000 1.163 62 L HN 0.505 nan 8.230 nan 0.000 0.497 63 G N -0.842 107.954 108.800 -0.008 0.000 2.322 63 G HA2 0.066 4.026 3.960 0.000 0.000 0.295 63 G HA3 0.066 4.026 3.960 0.000 0.000 0.295 63 G C -0.388 174.529 174.900 0.028 0.000 1.369 63 G CA -0.435 44.663 45.100 -0.003 0.000 0.821 63 G HN -0.195 nan 8.290 nan 0.000 0.536 64 E N -0.303 119.911 120.200 0.023 0.000 2.204 64 E HA 0.234 4.584 4.350 0.000 0.000 0.194 64 E C 1.442 178.064 176.600 0.036 0.000 0.989 64 E CA 1.399 57.819 56.400 0.033 0.000 0.824 64 E CB -0.110 29.604 29.700 0.024 0.000 0.756 64 E HN 0.897 nan 8.360 nan 0.000 0.477 65 A N 0.126 122.961 122.820 0.025 0.000 2.309 65 A HA 0.696 5.016 4.320 0.000 0.000 0.298 65 A C 0.055 177.667 177.584 0.047 0.000 1.165 65 A CA -0.035 52.019 52.037 0.028 0.000 0.821 65 A CB 0.779 19.782 19.000 0.007 0.000 1.102 65 A HN 0.262 nan 8.150 nan 0.000 0.500 66 A N 1.351 124.214 122.820 0.072 0.000 2.407 66 A HA 0.489 4.809 4.320 0.000 0.000 0.248 66 A C -0.246 177.385 177.584 0.078 0.000 1.082 66 A CA -0.186 51.927 52.037 0.127 0.000 0.785 66 A CB 0.066 19.177 19.000 0.184 0.000 1.020 66 A HN 1.444 nan 8.150 nan 0.000 0.489 67 L N 1.947 123.249 121.223 0.131 0.000 2.277 67 L HA 0.440 4.780 4.340 0.000 0.000 0.284 67 L C -0.408 176.471 176.870 0.015 0.000 1.028 67 L CA -0.095 54.780 54.840 0.058 0.000 0.835 67 L CB 0.662 42.739 42.059 0.031 0.000 1.215 67 L HN 0.610 nan 8.230 nan 0.000 0.425 68 K N 4.624 124.917 120.400 -0.178 0.000 2.347 68 K HA 0.563 4.883 4.320 0.000 0.000 0.262 68 K C 0.382 176.819 176.600 -0.272 0.000 1.052 68 K CA -0.511 55.541 56.287 -0.391 0.000 0.946 68 K CB 1.159 33.349 32.500 -0.517 0.000 1.220 68 K HN 0.819 nan 8.250 nan 0.000 0.450 69 G N 3.718 112.344 108.800 -0.290 0.000 2.594 69 G HA2 0.147 4.107 3.960 0.000 0.000 0.243 69 G HA3 0.147 4.107 3.960 0.000 0.000 0.243 69 G C -2.153 172.467 174.900 -0.467 0.000 1.229 69 G CA -0.877 43.929 45.100 -0.491 0.000 0.843 69 G HN 0.318 nan 8.290 nan 0.000 0.578 70 P HA 0.128 nan 4.420 nan 0.000 0.274 70 P C -0.138 176.989 177.300 -0.288 0.000 1.231 70 P CA -0.402 62.505 63.100 -0.321 0.000 0.790 70 P CB 0.903 32.459 31.700 -0.240 0.000 0.951 71 M N 2.523 122.015 119.600 -0.180 0.000 2.219 71 M HA 0.203 4.684 4.480 0.000 0.000 0.353 71 M C 0.542 176.785 176.300 -0.094 0.000 1.304 71 M CA 0.596 55.817 55.300 -0.132 0.000 1.115 71 M CB -0.515 32.020 32.600 -0.108 0.000 1.664 71 M HN 0.365 nan 8.290 nan 0.000 0.459 72 M N 3.001 122.566 119.600 -0.058 0.000 2.238 72 M HA 0.315 4.795 4.480 0.000 0.000 0.350 72 M C 0.152 176.448 176.300 -0.007 0.000 1.138 72 M CA -0.328 54.960 55.300 -0.020 0.000 1.040 72 M CB 1.476 34.089 32.600 0.022 0.000 1.639 72 M HN 0.491 nan 8.290 nan 0.000 0.451 73 K N 1.363 121.758 120.400 -0.009 0.000 2.127 73 K HA 0.324 4.644 4.320 0.000 0.000 0.240 73 K C -0.205 176.403 176.600 0.012 0.000 1.024 73 K CA -0.811 55.472 56.287 -0.007 0.000 0.918 73 K CB 0.740 33.236 32.500 -0.007 0.000 1.108 73 K HN 0.450 nan 8.250 nan 0.000 0.485 74 K N 1.858 122.267 120.400 0.015 0.000 2.511 74 K HA -0.163 4.157 4.320 0.000 0.000 0.280 74 K C -0.554 176.060 176.600 0.023 0.000 1.008 74 K CA 0.687 56.991 56.287 0.027 0.000 1.050 74 K CB 0.238 32.752 32.500 0.023 0.000 0.889 74 K HN 0.497 nan 8.250 nan 0.000 0.484 75 E N 1.188 121.405 120.200 0.029 0.000 2.791 75 E HA -0.240 4.110 4.350 0.000 0.000 0.271 75 E C -0.998 175.601 176.600 -0.002 0.000 1.044 75 E CA 1.044 57.456 56.400 0.020 0.000 0.814 75 E CB -1.199 28.514 29.700 0.023 0.000 1.400 75 E HN 0.714 nan 8.360 nan 0.000 0.423 76 Q N -0.903 118.888 119.800 -0.015 0.000 2.301 76 Q HA 0.770 5.110 4.340 0.000 0.000 0.267 76 Q C -0.297 175.627 176.000 -0.126 0.000 1.035 76 Q CA -0.218 55.544 55.803 -0.069 0.000 0.856 76 Q CB 2.331 31.047 28.738 -0.038 0.000 1.337 76 Q HN 0.195 nan 8.270 nan 0.000 0.450 77 A N 1.416 124.020 122.820 -0.360 0.000 2.430 77 A HA 0.759 5.079 4.320 0.000 0.000 0.300 77 A C -2.049 175.258 177.584 -0.462 0.000 1.124 77 A CA -0.427 51.346 52.037 -0.440 0.000 0.766 77 A CB 1.432 20.041 19.000 -0.652 0.000 1.328 77 A HN 0.666 nan 8.150 nan 0.000 0.424 78 Y N 0.200 120.374 120.300 -0.210 0.000 2.479 78 Y HA 0.600 5.150 4.550 0.000 0.000 0.338 78 Y C -0.560 175.513 175.900 0.289 0.000 1.055 78 Y CA -0.479 57.653 58.100 0.054 0.000 1.023 78 Y CB 2.147 40.649 38.460 0.069 0.000 1.287 78 Y HN 0.669 nan 8.280 nan 0.000 0.447 79 S N 5.480 121.055 115.700 -0.208 0.000 2.566 79 S HA 0.812 5.282 4.470 0.000 0.000 0.298 79 S C -1.469 172.953 174.600 -0.298 0.000 1.083 79 S CA -0.811 57.345 58.200 -0.073 0.000 0.978 79 S CB 1.609 64.854 63.200 0.075 0.000 1.073 79 S HN 0.586 nan 8.310 nan 0.000 0.491 80 L N 1.620 122.795 121.223 -0.080 0.000 2.455 80 L HA 0.502 4.842 4.340 0.000 0.000 0.264 80 L C -0.826 175.887 176.870 -0.262 0.000 0.968 80 L CA -0.545 54.143 54.840 -0.253 0.000 0.827 80 L CB 2.547 44.432 42.059 -0.289 0.000 1.317 80 L HN 0.554 nan 8.230 nan 0.000 0.407 81 T N 2.495 116.849 114.554 -0.333 0.000 2.756 81 T HA 0.509 4.859 4.350 0.000 0.000 0.290 81 T C -0.481 174.034 174.700 -0.308 0.000 0.985 81 T CA -0.254 61.731 62.100 -0.192 0.000 0.955 81 T CB 0.257 69.052 68.868 -0.121 0.000 0.930 81 T HN 0.072 nan 8.240 nan 0.000 0.451 82 F N 2.507 122.411 119.950 -0.077 0.000 2.410 82 F HA 0.322 4.850 4.527 0.000 0.000 0.348 82 F C 1.871 177.643 175.800 -0.046 0.000 1.106 82 F CA -0.730 57.217 58.000 -0.089 0.000 1.163 82 F CB 1.114 40.097 39.000 -0.028 0.000 1.129 82 F HN 0.573 nan 8.300 nan 0.000 0.516 83 T N -1.755 112.841 114.554 0.071 0.000 3.085 83 T HA 0.339 4.689 4.350 0.000 0.000 0.264 83 T C 0.101 174.852 174.700 0.084 0.000 1.019 83 T CA -0.188 61.944 62.100 0.052 0.000 0.910 83 T CB -0.175 68.687 68.868 -0.010 0.000 1.059 83 T HN 0.571 nan 8.240 nan 0.000 0.542 84 E N 0.398 120.690 120.200 0.152 0.000 2.321 84 E HA 0.647 4.997 4.350 0.000 0.000 0.278 84 E C -0.886 175.869 176.600 0.257 0.000 0.902 84 E CA -0.967 55.536 56.400 0.173 0.000 0.758 84 E CB 2.394 32.192 29.700 0.163 0.000 1.213 84 E HN 0.385 nan 8.360 nan 0.000 0.426 85 A N 1.740 124.653 122.820 0.156 0.000 2.448 85 A HA 0.716 5.036 4.320 0.000 0.000 0.239 85 A C 0.524 178.142 177.584 0.058 0.000 1.080 85 A CA 0.951 53.047 52.037 0.098 0.000 0.779 85 A CB 0.262 19.286 19.000 0.040 0.000 1.026 85 A HN 0.750 nan 8.150 nan 0.000 0.499 86 G N -0.852 107.873 108.800 -0.124 0.000 2.369 86 G HA2 0.432 4.392 3.960 0.000 0.000 0.307 86 G HA3 0.432 4.392 3.960 0.000 0.000 0.307 86 G C -0.762 173.712 174.900 -0.709 0.000 1.327 86 G CA -0.242 44.630 45.100 -0.381 0.000 0.963 86 G HN 1.062 nan 8.290 nan 0.000 0.590 87 T N 0.905 115.032 114.554 -0.711 0.000 2.779 87 T HA 0.626 4.976 4.350 0.000 0.000 0.280 87 T C -1.347 173.000 174.700 -0.589 0.000 0.987 87 T CA -0.000 61.775 62.100 -0.542 0.000 0.966 87 T CB 0.828 69.544 68.868 -0.253 0.000 0.933 87 T HN 0.431 nan 8.240 nan 0.000 0.442 88 Y N 1.645 122.024 120.300 0.131 0.000 2.338 88 Y HA 0.419 4.970 4.550 0.000 0.000 0.328 88 Y C 0.132 176.266 175.900 0.390 0.000 0.965 88 Y CA -1.583 56.709 58.100 0.321 0.000 1.208 88 Y CB 0.611 39.354 38.460 0.471 0.000 1.132 88 Y HN 0.573 nan 8.280 nan 0.000 0.469 89 D N 2.672 123.298 120.400 0.378 0.000 2.283 89 D HA 0.435 5.075 4.640 0.000 0.000 0.248 89 D C -0.768 175.574 176.300 0.069 0.000 1.072 89 D CA 0.115 54.209 54.000 0.157 0.000 0.929 89 D CB 0.938 41.765 40.800 0.044 0.000 1.182 89 D HN 0.488 nan 8.370 nan 0.000 0.433 90 Y N -1.913 118.207 120.300 -0.301 0.000 2.670 90 Y HA 0.613 5.163 4.550 0.000 0.000 0.334 90 Y C -0.905 174.816 175.900 -0.297 0.000 1.185 90 Y CA -1.150 56.570 58.100 -0.633 0.000 1.053 90 Y CB 1.223 38.793 38.460 -1.484 0.000 1.298 90 Y HN 0.553 nan 8.280 nan 0.000 0.459 91 H N -0.535 118.412 119.070 -0.205 0.000 2.933 91 H HA 0.547 5.103 4.556 0.000 0.000 0.310 91 H C -1.571 173.809 175.328 0.087 0.000 1.351 91 H CA -1.253 54.756 56.048 -0.066 0.000 1.137 91 H CB 1.535 31.212 29.762 -0.142 0.000 1.853 91 H HN 1.063 nan 8.280 nan 0.000 0.539 92 C N 2.444 121.804 119.300 0.100 0.000 2.285 92 C HA 0.264 4.724 4.460 0.000 0.000 0.335 92 C C 1.865 176.843 174.990 -0.020 0.000 1.267 92 C CA 0.453 59.475 59.018 0.007 0.000 1.762 92 C CB -0.551 27.214 27.740 0.042 0.000 2.365 92 C HN 0.868 nan 8.230 nan 0.000 0.527 93 T N 6.067 120.571 114.554 -0.084 0.000 2.592 93 T HA -0.147 4.203 4.350 0.000 0.000 0.267 93 T C -0.661 174.040 174.700 0.003 0.000 1.060 93 T CA 2.577 64.720 62.100 0.072 0.000 1.167 93 T CB -1.015 67.869 68.868 0.026 0.000 0.863 93 T HN 0.807 nan 8.240 nan 0.000 0.431 94 P HA 0.012 nan 4.420 nan 0.000 0.236 94 P C -0.349 176.832 177.300 -0.199 0.000 1.177 94 P CA 0.983 63.923 63.100 -0.266 0.000 0.773 94 P CB -0.143 31.295 31.700 -0.437 0.000 0.878 95 H N -0.208 118.803 119.070 -0.098 0.000 2.340 95 H HA 0.299 4.855 4.556 0.000 0.000 0.233 95 H C -1.969 173.021 175.328 -0.563 0.000 1.435 95 H CA -2.157 53.594 56.048 -0.495 0.000 1.389 95 H CB 0.748 30.115 29.762 -0.659 0.000 1.491 95 H HN 0.016 nan 8.280 nan 0.000 0.518 96 P HA -0.221 nan 4.420 nan 0.000 0.220 96 P C 0.959 178.215 177.300 -0.073 0.000 1.144 96 P CA 1.080 64.140 63.100 -0.066 0.000 0.800 96 P CB -0.140 31.535 31.700 -0.042 0.000 0.772 97 F N -3.365 116.624 119.950 0.065 0.000 2.661 97 F HA 0.200 4.728 4.527 0.000 0.000 0.298 97 F C 0.951 176.775 175.800 0.040 0.000 1.137 97 F CA -0.126 57.892 58.000 0.031 0.000 1.454 97 F CB -1.318 37.694 39.000 0.020 0.000 1.103 97 F HN -0.232 nan 8.300 nan 0.000 0.577 98 M N 2.403 121.805 119.600 -0.329 0.000 2.094 98 M HA 0.366 4.846 4.480 0.000 0.000 0.348 98 M C -0.445 175.914 176.300 0.098 0.000 1.267 98 M CA 0.382 55.585 55.300 -0.161 0.000 1.125 98 M CB 0.874 33.240 32.600 -0.390 0.000 1.527 98 M HN 0.085 nan 8.290 nan 0.000 0.447 99 R N 1.285 121.859 120.500 0.123 0.000 2.854 99 R HA 0.919 5.259 4.340 0.000 0.000 0.271 99 R C -0.356 175.867 176.300 -0.129 0.000 0.994 99 R CA -0.949 55.147 56.100 -0.007 0.000 0.945 99 R CB 2.490 32.754 30.300 -0.061 0.000 1.194 99 R HN 0.809 nan 8.270 nan 0.000 0.476 100 G N 0.485 108.888 108.800 -0.661 0.000 2.559 100 G HA2 0.483 4.443 3.960 0.000 0.000 0.291 100 G HA3 0.483 4.443 3.960 0.000 0.000 0.291 100 G C -1.886 172.515 174.900 -0.832 0.000 1.424 100 G CA -0.836 43.827 45.100 -0.727 0.000 0.786 100 G HN 0.539 nan 8.290 nan 0.000 0.485 101 K N -1.616 118.639 120.400 -0.242 0.000 2.536 101 K HA 0.780 5.100 4.320 0.000 0.000 0.269 101 K C -1.782 174.972 176.600 0.258 0.000 0.965 101 K CA -0.970 55.362 56.287 0.075 0.000 0.860 101 K CB 2.385 34.883 32.500 -0.003 0.000 1.423 101 K HN 0.450 nan 8.250 nan 0.000 0.438 102 V N 1.653 121.728 119.914 0.268 0.000 2.444 102 V HA 0.323 4.444 4.120 0.000 0.000 0.294 102 V C -0.837 175.172 176.094 -0.141 0.000 1.022 102 V CA -0.891 61.435 62.300 0.043 0.000 0.850 102 V CB 1.689 33.459 31.823 -0.088 0.000 0.992 102 V HN 0.594 nan 8.190 nan 0.000 0.426 103 V N 5.868 125.605 119.914 -0.294 0.000 2.333 103 V HA 0.368 4.488 4.120 0.000 0.000 0.274 103 V C -0.022 175.890 176.094 -0.303 0.000 1.028 103 V CA -0.506 61.554 62.300 -0.400 0.000 0.851 103 V CB 1.571 32.927 31.823 -0.778 0.000 1.000 103 V HN 0.623 nan 8.190 nan 0.000 0.456 104 V N 5.583 125.368 119.914 -0.215 0.000 2.383 104 V HA 0.471 4.591 4.120 0.000 0.000 0.275 104 V C 0.156 176.219 176.094 -0.053 0.000 1.036 104 V CA -0.411 61.832 62.300 -0.094 0.000 0.889 104 V CB 1.182 33.037 31.823 0.054 0.000 0.985 104 V HN 0.940 nan 8.190 nan 0.000 0.459 105 E N 0.000 120.188 120.200 -0.019 0.000 2.725 105 E HA 0.000 4.350 4.350 0.000 0.000 0.291 105 E CA 0.000 56.402 56.400 0.003 0.000 0.976 105 E CB 0.000 29.712 29.700 0.020 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440