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 2j57_1_C 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 0.000 176.254 176.300 -0.076 0.000 2.045 1 D CA 0.000 53.967 54.000 -0.056 0.000 0.868 1 D CB 0.000 40.753 40.800 -0.078 0.000 0.688 2 K N -0.642 119.674 120.400 -0.141 0.000 2.477 2 K HA 0.665 4.985 4.320 -0.000 0.000 0.208 2 K C -0.472 175.967 176.600 -0.268 0.000 1.117 2 K CA 0.234 56.418 56.287 -0.172 0.000 1.039 2 K CB 1.960 34.324 32.500 -0.226 0.000 0.937 2 K HN 0.536 nan 8.250 nan 0.000 0.570 3 A N 0.658 123.286 122.820 -0.320 0.000 2.610 3 A HA 0.586 4.906 4.320 -0.000 0.000 0.291 3 A C -0.831 176.556 177.584 -0.329 0.000 1.086 3 A CA -0.682 51.083 52.037 -0.453 0.000 0.677 3 A CB 1.233 19.751 19.000 -0.803 0.000 1.278 3 A HN 0.050 nan 8.150 nan 0.000 0.414 4 T N -1.527 112.835 114.554 -0.321 0.000 2.916 4 T HA 0.773 5.123 4.350 -0.000 0.000 0.292 4 T C -0.696 173.847 174.700 -0.262 0.000 1.064 4 T CA -0.538 61.424 62.100 -0.230 0.000 1.011 4 T CB 1.146 69.919 68.868 -0.159 0.000 1.152 4 T HN 0.626 nan 8.240 nan 0.000 0.510 5 I N 2.586 123.040 120.570 -0.194 0.000 2.405 5 I HA 0.297 4.467 4.170 -0.000 0.000 0.280 5 I C -1.672 174.354 176.117 -0.151 0.000 1.027 5 I CA -2.295 58.891 61.300 -0.191 0.000 1.161 5 I CB 1.694 39.635 38.000 -0.098 0.000 1.300 5 I HN 0.532 nan 8.210 nan 0.000 0.463 6 P HA -0.174 nan 4.420 nan 0.000 0.216 6 P C 0.320 177.555 177.300 -0.108 0.000 1.157 6 P CA 1.184 64.200 63.100 -0.140 0.000 0.880 6 P CB 0.217 31.823 31.700 -0.157 0.000 0.791 7 S N -1.889 113.770 115.700 -0.068 0.000 2.677 7 S HA 0.266 4.736 4.470 -0.000 0.000 0.283 7 S C 0.764 175.447 174.600 0.138 0.000 1.159 7 S CA -0.667 57.548 58.200 0.027 0.000 1.001 7 S CB 1.547 64.780 63.200 0.055 0.000 1.032 7 S HN -0.041 nan 8.310 nan 0.000 0.487 8 E N 3.758 124.031 120.200 0.122 0.000 2.086 8 E HA -0.085 4.265 4.350 -0.000 0.000 0.200 8 E C 0.418 177.164 176.600 0.243 0.000 1.012 8 E CA 1.653 58.149 56.400 0.160 0.000 0.812 8 E CB 0.031 29.780 29.700 0.081 0.000 0.743 8 E HN 0.585 nan 8.360 nan 0.000 0.453 9 S N 0.513 116.347 115.700 0.224 0.000 2.690 9 S HA 0.416 4.886 4.470 -0.000 0.000 0.291 9 S C -2.517 172.266 174.600 0.304 0.000 1.138 9 S CA -1.569 56.749 58.200 0.197 0.000 1.013 9 S CB 1.432 64.710 63.200 0.129 0.000 1.053 9 S HN 0.067 nan 8.310 nan 0.000 0.539 10 P HA 0.323 nan 4.420 nan 0.000 0.271 10 P C -0.881 176.521 177.300 0.169 0.000 1.233 10 P CA -0.096 63.058 63.100 0.091 0.000 0.789 10 P CB 0.233 31.921 31.700 -0.019 0.000 0.951 11 F N -2.177 117.840 119.950 0.110 0.000 2.715 11 F HA 0.803 5.330 4.527 -0.000 0.000 0.318 11 F C -0.915 174.928 175.800 0.072 0.000 1.141 11 F CA -1.994 56.051 58.000 0.075 0.000 0.950 11 F CB 0.418 39.457 39.000 0.064 0.000 1.374 11 F HN 0.277 nan 8.300 nan 0.000 0.477 12 A N 0.738 123.739 122.820 0.301 0.000 2.440 12 A HA 0.563 4.883 4.320 -0.000 0.000 0.251 12 A C 1.246 178.942 177.584 0.186 0.000 1.089 12 A CA 0.028 52.165 52.037 0.168 0.000 0.779 12 A CB 0.103 19.191 19.000 0.147 0.000 1.022 12 A HN 1.557 nan 8.150 nan 0.000 0.492 13 A N 2.836 125.703 122.820 0.080 0.000 1.948 13 A HA 0.009 4.329 4.320 -0.000 0.000 0.220 13 A C 2.329 179.987 177.584 0.123 0.000 1.177 13 A CA 2.475 54.565 52.037 0.088 0.000 0.636 13 A CB -0.992 18.040 19.000 0.054 0.000 0.815 13 A HN 1.848 nan 8.150 nan 0.000 0.449 14 A N -0.463 122.422 122.820 0.107 0.000 2.076 14 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 14 A C 1.828 179.475 177.584 0.105 0.000 1.160 14 A CA 1.630 53.722 52.037 0.092 0.000 0.653 14 A CB -0.384 18.660 19.000 0.072 0.000 0.801 14 A HN 0.586 nan 8.150 nan 0.000 0.455 15 E N 0.006 120.302 120.200 0.161 0.000 2.208 15 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 15 E C 0.379 177.045 176.600 0.110 0.000 0.988 15 E CA 0.251 56.727 56.400 0.127 0.000 0.828 15 E CB -0.441 29.355 29.700 0.161 0.000 0.763 15 E HN 0.371 nan 8.360 nan 0.000 0.478 16 V N 2.540 122.562 119.914 0.180 0.000 2.540 16 V HA 0.047 4.167 4.120 -0.000 0.000 0.297 16 V C 0.721 176.860 176.094 0.075 0.000 1.024 16 V CA -0.038 62.351 62.300 0.147 0.000 1.105 16 V CB 0.575 32.502 31.823 0.174 0.000 0.938 16 V HN 0.124 nan 8.190 nan 0.000 0.482 17 A N 5.063 127.911 122.820 0.047 0.000 2.280 17 A HA 0.367 4.687 4.320 -0.000 0.000 0.268 17 A C 0.183 177.781 177.584 0.024 0.000 1.111 17 A CA -0.680 51.372 52.037 0.025 0.000 0.814 17 A CB 0.150 19.154 19.000 0.007 0.000 1.093 17 A HN 0.821 nan 8.150 nan 0.000 0.498 18 D N -0.343 120.067 120.400 0.016 0.000 2.382 18 D HA 0.392 5.032 4.640 -0.000 0.000 0.245 18 D C 1.242 177.547 176.300 0.008 0.000 1.120 18 D CA 1.558 55.566 54.000 0.013 0.000 0.890 18 D CB 0.988 41.795 40.800 0.011 0.000 1.201 18 D HN 1.064 nan 8.370 nan 0.000 0.433 19 G N 1.220 110.025 108.800 0.007 0.000 2.267 19 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 19 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 19 G C 0.601 175.501 174.900 -0.001 0.000 0.998 19 G CA 0.339 45.441 45.100 0.003 0.000 0.620 19 G HN 0.904 nan 8.290 nan 0.000 0.529 20 A N 0.515 123.336 122.820 0.002 0.000 2.565 20 A HA 0.486 4.806 4.320 -0.000 0.000 0.237 20 A C 0.786 178.361 177.584 -0.015 0.000 1.053 20 A CA 0.512 52.547 52.037 -0.003 0.000 0.755 20 A CB 0.002 19.008 19.000 0.010 0.000 0.980 20 A HN 0.927 nan 8.150 nan 0.000 0.506 21 I N 2.485 123.035 120.570 -0.033 0.000 2.517 21 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 21 I C -0.359 175.693 176.117 -0.108 0.000 1.106 21 I CA 0.248 61.510 61.300 -0.063 0.000 1.402 21 I CB 0.420 38.376 38.000 -0.072 0.000 1.399 21 I HN 0.256 nan 8.210 nan 0.000 0.535 22 V N 7.285 127.136 119.914 -0.104 0.000 2.686 22 V HA 0.346 4.466 4.120 -0.000 0.000 0.306 22 V C -0.342 175.682 176.094 -0.117 0.000 1.065 22 V CA -0.653 61.584 62.300 -0.105 0.000 0.894 22 V CB 2.480 34.289 31.823 -0.024 0.000 1.004 22 V HN 0.364 nan 8.190 nan 0.000 0.424 23 V N 3.917 123.724 119.914 -0.177 0.000 2.350 23 V HA 0.443 4.563 4.120 -0.000 0.000 0.285 23 V C -0.244 175.922 176.094 0.120 0.000 1.014 23 V CA -0.686 61.584 62.300 -0.050 0.000 0.831 23 V CB 1.474 33.218 31.823 -0.131 0.000 1.000 23 V HN 0.816 nan 8.190 nan 0.000 0.433 24 D N 4.384 124.865 120.400 0.134 0.000 2.312 24 D HA 0.578 5.218 4.640 -0.000 0.000 0.248 24 D C -0.408 176.007 176.300 0.192 0.000 1.086 24 D CA 0.001 54.090 54.000 0.148 0.000 0.948 24 D CB 2.478 43.336 40.800 0.097 0.000 1.162 24 D HN 0.359 nan 8.370 nan 0.000 0.446 25 I N 0.560 121.223 120.570 0.154 0.000 2.478 25 I HA 0.577 4.747 4.170 -0.000 0.000 0.287 25 I C -0.398 175.754 176.117 0.058 0.000 1.042 25 I CA -0.578 60.759 61.300 0.062 0.000 1.067 25 I CB 1.903 39.894 38.000 -0.014 0.000 1.233 25 I HN 0.292 nan 8.210 nan 0.000 0.431 26 A N 4.307 127.141 122.820 0.024 0.000 2.610 26 A HA 0.708 5.028 4.320 -0.000 0.000 0.291 26 A C -0.167 177.437 177.584 0.034 0.000 1.086 26 A CA -0.781 51.290 52.037 0.056 0.000 0.677 26 A CB 1.335 20.369 19.000 0.057 0.000 1.278 26 A HN 0.717 nan 8.150 nan 0.000 0.414 27 K N 1.034 121.466 120.400 0.054 0.000 3.069 27 K HA -0.181 4.139 4.320 -0.000 0.000 0.267 27 K C 0.132 176.752 176.600 0.034 0.000 1.082 27 K CA 0.826 57.136 56.287 0.038 0.000 0.782 27 K CB -1.376 31.139 32.500 0.025 0.000 1.230 27 K HN 1.091 nan 8.250 nan 0.000 0.488 28 M N -2.664 116.968 119.600 0.054 0.000 2.751 28 M HA -0.231 4.249 4.480 -0.000 0.000 0.199 28 M C -0.544 175.717 176.300 -0.065 0.000 0.550 28 M CA 1.722 57.043 55.300 0.035 0.000 0.640 28 M CB -2.038 30.649 32.600 0.144 0.000 2.351 28 M HN 0.277 nan 8.290 nan 0.000 0.613 29 K N -0.386 119.928 120.400 -0.144 0.000 2.371 29 K HA 0.622 4.942 4.320 -0.000 0.000 0.251 29 K C -0.809 175.688 176.600 -0.172 0.000 0.934 29 K CA -0.722 55.499 56.287 -0.110 0.000 0.798 29 K CB 1.771 34.276 32.500 0.008 0.000 1.204 29 K HN -0.119 nan 8.250 nan 0.000 0.427 30 Y N 1.773 122.087 120.300 0.023 0.000 2.359 30 Y HA 0.004 4.554 4.550 -0.000 0.000 0.330 30 Y C 1.612 177.569 175.900 0.095 0.000 1.143 30 Y CA 0.057 58.218 58.100 0.102 0.000 1.318 30 Y CB 0.702 39.271 38.460 0.182 0.000 1.234 30 Y HN 0.626 nan 8.280 nan 0.000 0.522 31 E N 0.670 121.029 120.200 0.264 0.000 2.216 31 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 31 E C 0.288 176.972 176.600 0.140 0.000 0.988 31 E CA 0.870 57.366 56.400 0.159 0.000 0.834 31 E CB 0.249 30.017 29.700 0.113 0.000 0.772 31 E HN 0.408 nan 8.360 nan 0.000 0.479 32 T N 1.684 116.336 114.554 0.164 0.000 2.893 32 T HA 0.245 4.595 4.350 -0.000 0.000 0.324 32 T C -2.245 172.551 174.700 0.159 0.000 1.082 32 T CA -2.263 59.917 62.100 0.134 0.000 0.983 32 T CB 1.186 70.111 68.868 0.095 0.000 1.005 32 T HN -0.239 nan 8.240 nan 0.000 0.475 33 P HA -0.030 nan 4.420 nan 0.000 0.222 33 P C -0.064 177.256 177.300 0.034 0.000 1.142 33 P CA 0.859 63.999 63.100 0.066 0.000 0.788 33 P CB 0.280 32.015 31.700 0.058 0.000 0.767 34 E N -0.305 119.935 120.200 0.068 0.000 2.302 34 E HA 0.329 4.679 4.350 -0.000 0.000 0.263 34 E C -1.619 175.025 176.600 0.074 0.000 0.897 34 E CA -0.899 55.532 56.400 0.051 0.000 0.809 34 E CB 0.691 30.431 29.700 0.066 0.000 1.270 34 E HN -0.180 nan 8.360 nan 0.000 0.410 35 L N 4.871 126.099 121.223 0.009 0.000 2.289 35 L HA 0.381 4.721 4.340 -0.000 0.000 0.285 35 L C -1.080 175.695 176.870 -0.158 0.000 1.049 35 L CA -0.342 54.494 54.840 -0.006 0.000 0.804 35 L CB 1.044 43.083 42.059 -0.033 0.000 1.195 35 L HN 0.585 nan 8.230 nan 0.000 0.428 36 H N 4.982 124.028 119.070 -0.041 0.000 2.476 36 H HA 0.660 5.216 4.556 -0.000 0.000 0.328 36 H C -0.574 174.723 175.328 -0.053 0.000 1.073 36 H CA -0.350 55.670 56.048 -0.047 0.000 1.229 36 H CB 1.707 31.450 29.762 -0.031 0.000 1.432 36 H HN 0.581 nan 8.280 nan 0.000 0.477 37 V N 0.370 120.280 119.914 -0.007 0.000 3.182 37 V HA 0.563 4.683 4.120 -0.000 0.000 0.308 37 V C -0.788 175.312 176.094 0.010 0.000 1.240 37 V CA -1.177 61.117 62.300 -0.010 0.000 1.063 37 V CB 2.728 34.516 31.823 -0.058 0.000 1.076 37 V HN 0.560 nan 8.190 nan 0.000 0.446 38 K N 0.582 120.998 120.400 0.027 0.000 2.166 38 K HA 0.718 5.038 4.320 -0.000 0.000 0.245 38 K C -0.874 175.764 176.600 0.064 0.000 0.967 38 K CA -0.929 55.382 56.287 0.040 0.000 0.863 38 K CB 2.227 34.747 32.500 0.034 0.000 1.107 38 K HN 0.590 nan 8.250 nan 0.000 0.436 39 V N 1.655 121.611 119.914 0.071 0.000 2.681 39 V HA -0.029 4.091 4.120 -0.000 0.000 0.306 39 V C 1.429 177.565 176.094 0.070 0.000 1.077 39 V CA 1.889 64.242 62.300 0.088 0.000 1.224 39 V CB -0.045 31.820 31.823 0.071 0.000 0.879 39 V HN 1.169 nan 8.190 nan 0.000 0.494 40 G N 3.444 112.292 108.800 0.079 0.000 2.195 40 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.246 40 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.246 40 G C -0.070 174.857 174.900 0.046 0.000 0.984 40 G CA 0.081 45.209 45.100 0.046 0.000 0.633 40 G HN 0.691 nan 8.290 nan 0.000 0.525 41 D N 1.170 121.616 120.400 0.076 0.000 2.341 41 D HA 0.535 5.175 4.640 -0.000 0.000 0.245 41 D C 0.501 176.860 176.300 0.099 0.000 1.106 41 D CA 0.580 54.621 54.000 0.067 0.000 0.905 41 D CB 1.099 41.934 40.800 0.059 0.000 1.202 41 D HN 0.070 nan 8.370 nan 0.000 0.426 42 T N 1.080 115.661 114.554 0.045 0.000 2.829 42 T HA 0.426 4.776 4.350 -0.000 0.000 0.282 42 T C -0.038 174.667 174.700 0.009 0.000 0.990 42 T CA -0.614 61.504 62.100 0.029 0.000 1.028 42 T CB 1.141 69.998 68.868 -0.019 0.000 0.951 42 T HN -0.034 nan 8.240 nan 0.000 0.460 43 V N 3.410 123.325 119.914 0.002 0.000 2.483 43 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 43 V C 0.200 176.125 176.094 -0.281 0.000 1.035 43 V CA -0.733 61.425 62.300 -0.236 0.000 0.896 43 V CB 1.905 33.443 31.823 -0.476 0.000 0.986 43 V HN 0.958 nan 8.190 nan 0.000 0.447 44 T N 3.944 118.328 114.554 -0.283 0.000 2.809 44 T HA 0.377 4.727 4.350 -0.000 0.000 0.284 44 T C -0.632 173.997 174.700 -0.118 0.000 0.992 44 T CA -0.299 61.773 62.100 -0.048 0.000 0.957 44 T CB 0.705 69.621 68.868 0.081 0.000 0.942 44 T HN 0.563 nan 8.240 nan 0.000 0.439 45 W N 3.650 125.015 121.300 0.107 0.000 2.272 45 W HA 0.505 5.164 4.660 -0.000 0.000 0.318 45 W C -0.237 176.329 176.519 0.078 0.000 1.255 45 W CA -0.829 56.591 57.345 0.125 0.000 1.200 45 W CB 0.520 30.085 29.460 0.175 0.000 1.170 45 W HN 0.436 nan 8.180 nan 0.000 0.549 46 I N 3.372 124.094 120.570 0.253 0.000 2.439 46 I HA 0.056 4.226 4.170 -0.000 0.000 0.285 46 I C 0.046 176.260 176.117 0.162 0.000 1.021 46 I CA -0.854 60.536 61.300 0.150 0.000 1.091 46 I CB 1.357 39.411 38.000 0.091 0.000 1.242 46 I HN 0.228 nan 8.210 nan 0.000 0.439 47 N N 5.365 124.148 118.700 0.138 0.000 2.420 47 N HA 0.139 4.879 4.740 -0.000 0.000 0.262 47 N C 0.752 176.325 175.510 0.106 0.000 1.144 47 N CA 0.050 53.190 53.050 0.149 0.000 0.952 47 N CB 0.805 39.383 38.487 0.151 0.000 1.081 47 N HN 0.358 nan 8.380 nan 0.000 0.480 48 R N 1.491 122.059 120.500 0.113 0.000 2.290 48 R HA 0.112 4.452 4.340 -0.000 0.000 0.197 48 R C 0.057 176.403 176.300 0.075 0.000 0.913 48 R CA 0.343 56.492 56.100 0.083 0.000 1.040 48 R CB -0.219 30.128 30.300 0.078 0.000 0.992 48 R HN 0.771 nan 8.270 nan 0.000 0.500 49 E N -1.567 118.691 120.200 0.096 0.000 2.316 49 E HA 0.622 4.972 4.350 -0.000 0.000 0.258 49 E C 0.207 176.828 176.600 0.034 0.000 0.952 49 E CA -0.368 56.074 56.400 0.071 0.000 0.818 49 E CB 1.169 30.926 29.700 0.095 0.000 1.260 49 E HN -0.169 nan 8.360 nan 0.000 0.416 50 A N 1.129 123.954 122.820 0.010 0.000 1.898 50 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 50 A C 1.299 178.848 177.584 -0.058 0.000 1.181 50 A CA 1.023 53.051 52.037 -0.015 0.000 0.620 50 A CB -0.560 18.435 19.000 -0.008 0.000 0.819 50 A HN 0.686 nan 8.150 nan 0.000 0.442 51 M N 1.443 120.990 119.600 -0.089 0.000 2.336 51 M HA 0.124 4.604 4.480 -0.000 0.000 0.371 51 M C -2.575 173.518 176.300 -0.346 0.000 1.542 51 M CA -2.096 53.090 55.300 -0.190 0.000 0.959 51 M CB -0.109 32.354 32.600 -0.228 0.000 2.033 51 M HN -0.033 nan 8.290 nan 0.000 0.472 52 P HA 0.194 nan 4.420 nan 0.000 0.271 52 P C -1.308 175.764 177.300 -0.381 0.000 1.218 52 P CA 0.282 63.238 63.100 -0.241 0.000 0.780 52 P CB 0.539 32.158 31.700 -0.135 0.000 0.901 53 H N 1.090 120.146 119.070 -0.023 0.000 2.961 53 H HA 0.415 4.971 4.556 -0.000 0.000 0.371 53 H C 0.019 175.296 175.328 -0.084 0.000 1.190 53 H CA -0.395 55.625 56.048 -0.047 0.000 1.138 53 H CB 2.131 31.882 29.762 -0.019 0.000 1.816 53 H HN 0.493 nan 8.280 nan 0.000 0.551 54 N N -0.143 118.571 118.700 0.023 0.000 3.038 54 N HA 0.424 5.164 4.740 -0.000 0.000 0.307 54 N C -0.940 174.519 175.510 -0.084 0.000 1.441 54 N CA -0.676 52.316 53.050 -0.097 0.000 0.772 54 N CB 1.249 39.610 38.487 -0.210 0.000 1.651 54 N HN 0.307 nan 8.380 nan 0.000 0.593 55 V N -2.978 116.776 119.914 -0.268 0.000 2.604 55 V HA 0.614 4.734 4.120 -0.000 0.000 0.305 55 V C -0.878 175.076 176.094 -0.233 0.000 1.043 55 V CA -0.598 61.479 62.300 -0.372 0.000 0.888 55 V CB 1.047 32.211 31.823 -1.100 0.000 0.995 55 V HN 0.959 nan 8.190 nan 0.000 0.429 56 H N 4.459 123.283 119.070 -0.410 0.000 2.924 56 H HA 0.641 5.197 4.556 -0.000 0.000 0.333 56 H C -1.956 173.183 175.328 -0.315 0.000 0.979 56 H CA -0.955 54.905 56.048 -0.313 0.000 1.326 56 H CB 1.499 30.960 29.762 -0.502 0.000 1.600 56 H HN 0.674 nan 8.280 nan 0.000 0.520 57 F N 5.498 125.576 119.950 0.215 0.000 2.404 57 F HA 0.199 4.726 4.527 -0.000 0.000 0.354 57 F C 0.500 176.439 175.800 0.231 0.000 1.122 57 F CA -0.792 57.323 58.000 0.193 0.000 1.080 57 F CB 1.152 40.240 39.000 0.148 0.000 1.131 57 F HN 0.293 nan 8.300 nan 0.000 0.471 58 V N 1.255 121.330 119.914 0.268 0.000 3.185 58 V HA 0.696 4.816 4.120 -0.000 0.000 0.305 58 V C 0.633 176.847 176.094 0.200 0.000 1.090 58 V CA -1.235 61.190 62.300 0.207 0.000 1.107 58 V CB 0.394 32.275 31.823 0.095 0.000 1.061 58 V HN 0.965 nan 8.190 nan 0.000 0.480 59 A N 2.308 125.221 122.820 0.155 0.000 2.565 59 A HA 0.476 4.796 4.320 -0.000 0.000 0.237 59 A C 1.606 179.253 177.584 0.105 0.000 1.053 59 A CA 0.723 52.829 52.037 0.114 0.000 0.755 59 A CB -0.881 18.171 19.000 0.086 0.000 0.980 59 A HN 2.838 nan 8.150 nan 0.000 0.506 60 G N 0.633 109.488 108.800 0.092 0.000 2.258 60 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.233 60 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.233 60 G C 0.927 175.902 174.900 0.124 0.000 1.006 60 G CA 0.707 45.863 45.100 0.093 0.000 0.620 60 G HN 1.270 nan 8.290 nan 0.000 0.511 61 V N 0.790 120.802 119.914 0.162 0.000 2.300 61 V HA 0.222 4.342 4.120 -0.000 0.000 0.241 61 V C 2.459 178.632 176.094 0.131 0.000 1.034 61 V CA 2.012 64.456 62.300 0.239 0.000 1.021 61 V CB -0.311 31.730 31.823 0.364 0.000 0.662 61 V HN 0.336 nan 8.190 nan 0.000 0.458 62 L N -0.765 120.457 121.223 -0.001 0.000 2.693 62 L HA 0.556 4.896 4.340 -0.000 0.000 0.235 62 L C 0.741 177.535 176.870 -0.126 0.000 1.127 62 L CA 0.579 55.295 54.840 -0.206 0.000 0.914 62 L CB 0.433 42.271 42.059 -0.367 0.000 1.193 62 L HN 0.528 nan 8.230 nan 0.000 0.502 63 G N -0.842 107.937 108.800 -0.034 0.000 2.320 63 G HA2 0.056 4.016 3.960 -0.000 0.000 0.296 63 G HA3 0.056 4.016 3.960 -0.000 0.000 0.296 63 G C -0.107 174.802 174.900 0.016 0.000 1.306 63 G CA -0.475 44.613 45.100 -0.020 0.000 0.836 63 G HN -0.079 nan 8.290 nan 0.000 0.517 64 E N -0.248 119.960 120.200 0.013 0.000 2.077 64 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 64 E C 1.552 178.171 176.600 0.032 0.000 0.989 64 E CA 1.220 57.635 56.400 0.025 0.000 0.800 64 E CB -0.015 29.695 29.700 0.017 0.000 0.746 64 E HN 0.696 nan 8.360 nan 0.000 0.452 65 A N 1.510 124.344 122.820 0.022 0.000 2.340 65 A HA 0.497 4.817 4.320 -0.000 0.000 0.268 65 A C 0.145 177.762 177.584 0.055 0.000 1.100 65 A CA 0.045 52.100 52.037 0.030 0.000 0.803 65 A CB 0.530 19.536 19.000 0.009 0.000 1.043 65 A HN 0.187 nan 8.150 nan 0.000 0.488 66 A N 1.173 124.044 122.820 0.086 0.000 2.565 66 A HA 0.358 4.678 4.320 -0.000 0.000 0.237 66 A C 0.069 177.706 177.584 0.089 0.000 1.053 66 A CA 0.164 52.287 52.037 0.144 0.000 0.755 66 A CB -0.231 18.891 19.000 0.202 0.000 0.980 66 A HN 1.147 nan 8.150 nan 0.000 0.506 67 L N 3.095 124.405 121.223 0.144 0.000 2.272 67 L HA 0.349 4.689 4.340 -0.000 0.000 0.284 67 L C 0.307 177.221 176.870 0.073 0.000 1.045 67 L CA -0.238 54.645 54.840 0.070 0.000 0.842 67 L CB 0.398 42.459 42.059 0.003 0.000 1.224 67 L HN 0.751 nan 8.230 nan 0.000 0.430 68 K N 4.549 124.864 120.400 -0.143 0.000 2.347 68 K HA 0.423 4.743 4.320 -0.000 0.000 0.262 68 K C 0.072 176.496 176.600 -0.293 0.000 1.052 68 K CA -0.497 55.550 56.287 -0.400 0.000 0.946 68 K CB 1.096 33.189 32.500 -0.678 0.000 1.220 68 K HN 0.681 nan 8.250 nan 0.000 0.450 69 G N 4.179 112.793 108.800 -0.311 0.000 2.606 69 G HA2 0.220 4.179 3.960 -0.000 0.000 0.252 69 G HA3 0.220 4.179 3.960 -0.000 0.000 0.252 69 G C -2.384 172.187 174.900 -0.549 0.000 1.206 69 G CA -1.047 43.707 45.100 -0.577 0.000 0.861 69 G HN 0.478 nan 8.290 nan 0.000 0.561 70 P HA 0.103 nan 4.420 nan 0.000 0.271 70 P C -0.065 177.047 177.300 -0.312 0.000 1.218 70 P CA -0.349 62.536 63.100 -0.357 0.000 0.780 70 P CB 0.822 32.367 31.700 -0.258 0.000 0.901 71 M N 2.573 122.052 119.600 -0.201 0.000 2.248 71 M HA 0.165 4.645 4.480 -0.000 0.000 0.345 71 M C 0.590 176.822 176.300 -0.115 0.000 1.243 71 M CA 0.770 55.980 55.300 -0.149 0.000 1.090 71 M CB -0.819 31.707 32.600 -0.124 0.000 1.683 71 M HN 0.368 nan 8.290 nan 0.000 0.450 72 M N 2.644 122.199 119.600 -0.076 0.000 2.300 72 M HA 0.339 4.819 4.480 -0.000 0.000 0.348 72 M C 0.238 176.518 176.300 -0.035 0.000 1.151 72 M CA -0.353 54.921 55.300 -0.045 0.000 1.046 72 M CB 1.618 34.215 32.600 -0.005 0.000 1.647 72 M HN 0.490 nan 8.290 nan 0.000 0.451 73 K N 1.127 121.508 120.400 -0.032 0.000 2.127 73 K HA 0.324 4.644 4.320 -0.000 0.000 0.240 73 K C -0.204 176.393 176.600 -0.005 0.000 1.024 73 K CA -0.881 55.390 56.287 -0.027 0.000 0.918 73 K CB 0.591 33.078 32.500 -0.021 0.000 1.108 73 K HN 0.466 nan 8.250 nan 0.000 0.485 74 K N 1.894 122.294 120.400 -0.001 0.000 2.530 74 K HA -0.174 4.146 4.320 -0.000 0.000 0.280 74 K C -0.486 176.125 176.600 0.019 0.000 1.004 74 K CA 0.715 57.012 56.287 0.017 0.000 1.071 74 K CB 0.187 32.696 32.500 0.014 0.000 0.876 74 K HN 0.486 nan 8.250 nan 0.000 0.487 75 E N 1.092 121.310 120.200 0.030 0.000 2.722 75 E HA -0.260 4.090 4.350 -0.000 0.000 0.265 75 E C -0.842 175.764 176.600 0.009 0.000 1.081 75 E CA 1.142 57.559 56.400 0.028 0.000 0.781 75 E CB -1.222 28.497 29.700 0.032 0.000 1.372 75 E HN 0.700 nan 8.360 nan 0.000 0.423 76 Q N -0.846 118.948 119.800 -0.011 0.000 2.240 76 Q HA 0.803 5.143 4.340 -0.000 0.000 0.260 76 Q C -0.166 175.754 176.000 -0.132 0.000 1.018 76 Q CA -0.266 55.492 55.803 -0.074 0.000 0.898 76 Q CB 2.231 30.929 28.738 -0.066 0.000 1.301 76 Q HN 0.190 nan 8.270 nan 0.000 0.469 77 A N 0.906 123.501 122.820 -0.376 0.000 2.594 77 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 77 A C -2.190 174.928 177.584 -0.776 0.000 1.105 77 A CA -0.447 51.293 52.037 -0.496 0.000 0.694 77 A CB 1.670 20.371 19.000 -0.499 0.000 1.291 77 A HN 0.654 nan 8.150 nan 0.000 0.410 78 Y N 0.224 120.285 120.300 -0.397 0.000 2.424 78 Y HA 0.579 5.129 4.550 -0.000 0.000 0.323 78 Y C -0.707 175.390 175.900 0.328 0.000 1.174 78 Y CA -0.322 57.765 58.100 -0.022 0.000 1.060 78 Y CB 1.799 40.280 38.460 0.036 0.000 1.314 78 Y HN 0.743 nan 8.280 nan 0.000 0.439 79 S N 5.324 120.935 115.700 -0.148 0.000 2.621 79 S HA 0.848 5.318 4.470 -0.000 0.000 0.302 79 S C -1.410 173.008 174.600 -0.303 0.000 1.093 79 S CA -0.794 57.377 58.200 -0.049 0.000 1.017 79 S CB 1.486 64.701 63.200 0.025 0.000 1.077 79 S HN 0.571 nan 8.310 nan 0.000 0.517 80 L N 1.440 122.629 121.223 -0.058 0.000 2.455 80 L HA 0.478 4.818 4.340 -0.000 0.000 0.264 80 L C -0.822 175.861 176.870 -0.312 0.000 0.968 80 L CA -0.609 54.068 54.840 -0.271 0.000 0.827 80 L CB 2.551 44.420 42.059 -0.316 0.000 1.317 80 L HN 0.535 nan 8.230 nan 0.000 0.407 81 T N 2.127 116.441 114.554 -0.400 0.000 2.767 81 T HA 0.546 4.896 4.350 -0.000 0.000 0.284 81 T C -0.587 173.862 174.700 -0.420 0.000 0.973 81 T CA -0.209 61.739 62.100 -0.254 0.000 0.996 81 T CB 0.465 69.235 68.868 -0.164 0.000 0.927 81 T HN 0.084 nan 8.240 nan 0.000 0.456 82 F N 2.337 122.248 119.950 -0.066 0.000 2.410 82 F HA 0.338 4.865 4.527 -0.000 0.000 0.349 82 F C 1.803 177.581 175.800 -0.036 0.000 1.117 82 F CA -0.790 57.170 58.000 -0.067 0.000 1.104 82 F CB 1.457 40.459 39.000 0.004 0.000 1.122 82 F HN 0.624 nan 8.300 nan 0.000 0.483 83 T N -1.863 112.728 114.554 0.062 0.000 3.054 83 T HA 0.217 4.567 4.350 -0.000 0.000 0.255 83 T C 0.135 174.882 174.700 0.078 0.000 1.035 83 T CA -0.162 61.961 62.100 0.038 0.000 0.941 83 T CB 0.058 68.909 68.868 -0.030 0.000 1.026 83 T HN 0.585 nan 8.240 nan 0.000 0.533 84 E N 0.625 120.913 120.200 0.147 0.000 2.290 84 E HA 0.603 4.953 4.350 -0.000 0.000 0.274 84 E C -1.041 175.717 176.600 0.263 0.000 0.889 84 E CA -0.953 55.548 56.400 0.169 0.000 0.760 84 E CB 2.138 31.926 29.700 0.146 0.000 1.206 84 E HN 0.333 nan 8.360 nan 0.000 0.419 85 A N 2.494 125.412 122.820 0.164 0.000 2.546 85 A HA 0.534 4.854 4.320 -0.000 0.000 0.243 85 A C 0.545 178.181 177.584 0.088 0.000 1.063 85 A CA 1.204 53.308 52.037 0.111 0.000 0.757 85 A CB 0.015 19.049 19.000 0.057 0.000 0.991 85 A HN 0.767 nan 8.150 nan 0.000 0.503 86 G N 0.292 109.045 108.800 -0.077 0.000 2.327 86 G HA2 0.494 4.454 3.960 -0.000 0.000 0.291 86 G HA3 0.494 4.454 3.960 -0.000 0.000 0.291 86 G C -0.913 173.552 174.900 -0.725 0.000 1.290 86 G CA -0.065 44.828 45.100 -0.345 0.000 0.857 86 G HN 0.966 nan 8.290 nan 0.000 0.520 87 T N 0.654 114.696 114.554 -0.854 0.000 2.841 87 T HA 0.631 4.980 4.350 -0.000 0.000 0.285 87 T C -1.704 172.598 174.700 -0.663 0.000 0.991 87 T CA -0.113 61.596 62.100 -0.650 0.000 0.966 87 T CB 1.033 69.731 68.868 -0.283 0.000 0.962 87 T HN 0.417 nan 8.240 nan 0.000 0.438 88 Y N 1.766 122.139 120.300 0.122 0.000 2.332 88 Y HA 0.411 4.961 4.550 -0.000 0.000 0.326 88 Y C 0.056 176.162 175.900 0.343 0.000 0.978 88 Y CA -1.566 56.710 58.100 0.293 0.000 1.205 88 Y CB 0.916 39.636 38.460 0.434 0.000 1.131 88 Y HN 0.510 nan 8.280 nan 0.000 0.462 89 D N 2.745 123.354 120.400 0.349 0.000 2.253 89 D HA 0.355 4.995 4.640 -0.000 0.000 0.249 89 D C -0.566 175.736 176.300 0.004 0.000 1.049 89 D CA 0.004 54.078 54.000 0.124 0.000 0.929 89 D CB 1.444 42.247 40.800 0.005 0.000 1.176 89 D HN 0.527 nan 8.370 nan 0.000 0.437 90 Y N -2.133 117.929 120.300 -0.396 0.000 2.625 90 Y HA 0.582 5.132 4.550 -0.000 0.000 0.338 90 Y C -0.526 175.182 175.900 -0.319 0.000 1.123 90 Y CA -1.100 56.565 58.100 -0.726 0.000 1.046 90 Y CB 1.377 38.864 38.460 -1.620 0.000 1.299 90 Y HN 0.496 nan 8.280 nan 0.000 0.464 91 H N -0.274 118.633 119.070 -0.272 0.000 2.943 91 H HA 0.623 5.179 4.556 -0.000 0.000 0.323 91 H C -1.408 173.942 175.328 0.038 0.000 1.296 91 H CA -1.299 54.666 56.048 -0.138 0.000 1.155 91 H CB 1.596 31.257 29.762 -0.167 0.000 1.882 91 H HN 1.053 nan 8.280 nan 0.000 0.553 92 C N 2.085 121.420 119.300 0.059 0.000 2.295 92 C HA 0.303 4.763 4.460 -0.000 0.000 0.331 92 C C 1.781 176.725 174.990 -0.077 0.000 1.280 92 C CA 0.304 59.304 59.018 -0.029 0.000 1.746 92 C CB -0.233 27.504 27.740 -0.005 0.000 2.328 92 C HN 0.887 nan 8.230 nan 0.000 0.521 93 T N 5.867 120.340 114.554 -0.134 0.000 2.635 93 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 93 T C -0.667 174.006 174.700 -0.045 0.000 1.040 93 T CA 2.373 64.471 62.100 -0.002 0.000 1.156 93 T CB -0.904 67.993 68.868 0.048 0.000 0.863 93 T HN 0.802 nan 8.240 nan 0.000 0.430 94 P HA -0.039 nan 4.420 nan 0.000 0.230 94 P C -0.338 176.830 177.300 -0.219 0.000 1.158 94 P CA 1.148 64.061 63.100 -0.312 0.000 0.769 94 P CB -0.190 31.160 31.700 -0.583 0.000 0.807 95 H N -0.935 118.052 119.070 -0.137 0.000 2.380 95 H HA 0.289 4.845 4.556 -0.000 0.000 0.231 95 H C -2.103 172.893 175.328 -0.553 0.000 1.415 95 H CA -2.027 53.709 56.048 -0.521 0.000 1.433 95 H CB 0.979 30.293 29.762 -0.748 0.000 1.544 95 H HN 0.004 nan 8.280 nan 0.000 0.503 96 P HA -0.165 nan 4.420 nan 0.000 0.226 96 P C 1.185 178.444 177.300 -0.068 0.000 1.153 96 P CA 0.742 63.789 63.100 -0.088 0.000 0.777 96 P CB -0.155 31.474 31.700 -0.119 0.000 0.794 97 F N -2.390 117.591 119.950 0.051 0.000 2.546 97 F HA 0.081 4.608 4.527 -0.000 0.000 0.298 97 F C 0.826 176.648 175.800 0.036 0.000 1.120 97 F CA 0.129 58.143 58.000 0.023 0.000 1.456 97 F CB -1.445 37.559 39.000 0.008 0.000 1.088 97 F HN -0.209 nan 8.300 nan 0.000 0.572 98 M N 2.391 121.841 119.600 -0.249 0.000 2.063 98 M HA 0.396 4.876 4.480 -0.000 0.000 0.348 98 M C -0.513 175.883 176.300 0.161 0.000 1.180 98 M CA 0.227 55.480 55.300 -0.079 0.000 1.059 98 M CB 1.130 33.506 32.600 -0.374 0.000 1.544 98 M HN 0.030 nan 8.290 nan 0.000 0.447 99 R N 1.470 122.068 120.500 0.164 0.000 2.686 99 R HA 0.839 5.179 4.340 -0.000 0.000 0.283 99 R C -0.399 175.713 176.300 -0.312 0.000 0.978 99 R CA -0.792 55.261 56.100 -0.079 0.000 0.897 99 R CB 2.577 32.831 30.300 -0.077 0.000 1.192 99 R HN 0.847 nan 8.270 nan 0.000 0.457 100 G N 1.042 109.246 108.800 -0.994 0.000 2.694 100 G HA2 0.603 4.563 3.960 -0.000 0.000 0.290 100 G HA3 0.603 4.563 3.960 -0.000 0.000 0.290 100 G C -1.598 172.817 174.900 -0.809 0.000 1.386 100 G CA -0.818 43.642 45.100 -1.067 0.000 0.872 100 G HN 0.504 nan 8.290 nan 0.000 0.475 101 K N -1.189 119.092 120.400 -0.198 0.000 2.502 101 K HA 0.734 5.054 4.320 -0.000 0.000 0.257 101 K C -1.547 175.180 176.600 0.210 0.000 0.938 101 K CA -0.907 55.423 56.287 0.072 0.000 0.819 101 K CB 2.621 35.111 32.500 -0.018 0.000 1.333 101 K HN 0.306 nan 8.250 nan 0.000 0.434 102 V N 2.281 122.340 119.914 0.241 0.000 2.370 102 V HA 0.316 4.436 4.120 -0.000 0.000 0.283 102 V C -0.653 175.336 176.094 -0.176 0.000 1.023 102 V CA -0.887 61.398 62.300 -0.025 0.000 0.857 102 V CB 1.493 33.159 31.823 -0.261 0.000 0.985 102 V HN 0.607 nan 8.190 nan 0.000 0.443 103 V N 6.100 125.816 119.914 -0.331 0.000 2.328 103 V HA 0.398 4.518 4.120 -0.000 0.000 0.278 103 V C -0.132 175.791 176.094 -0.285 0.000 1.021 103 V CA -0.417 61.649 62.300 -0.391 0.000 0.838 103 V CB 1.670 33.076 31.823 -0.694 0.000 0.999 103 V HN 0.638 nan 8.190 nan 0.000 0.447 104 V N 5.359 125.164 119.914 -0.180 0.000 2.384 104 V HA 0.496 4.616 4.120 -0.000 0.000 0.287 104 V C 0.033 176.120 176.094 -0.011 0.000 1.020 104 V CA -0.601 61.665 62.300 -0.057 0.000 0.850 104 V CB 1.559 33.436 31.823 0.090 0.000 0.987 104 V HN 0.910 nan 8.190 nan 0.000 0.436 105 E N 0.000 120.209 120.200 0.015 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 105 E CA 0.000 56.417 56.400 0.028 0.000 0.976 105 E CB 0.000 29.728 29.700 0.046 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440