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 3lgj_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMLNKVMLI GYLGDDPESK TMTSGAEVVN FRMATFEXXX XXXXXXXXXK DATA SEQUENCE TEWHSVVVFN PHFAKIALQY LHKGSKVYIE GKLQTRKWXX XXXXXXYTTE DATA SEQUENCE IVLPQYKGEL HLLDA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -1 G C 0.000 174.902 174.900 0.003 0.000 0.946 -1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 0 S N -0.383 115.319 115.700 0.004 0.000 2.563 0 S HA 0.543 5.011 4.470 -0.003 0.000 0.269 0 S C 0.161 174.764 174.600 0.005 0.000 1.364 0 S CA 0.252 58.455 58.200 0.005 0.000 1.010 0 S CB 0.565 63.769 63.200 0.006 0.000 0.877 0 S HN 0.647 nan 8.310 nan 0.000 0.549 1 M N 1.170 120.774 119.600 0.007 0.000 2.470 1 M HA 0.541 5.020 4.480 -0.003 0.000 0.285 1 M C -1.759 174.547 176.300 0.009 0.000 1.213 1 M CA -0.628 54.676 55.300 0.007 0.000 0.901 1 M CB 2.169 34.773 32.600 0.006 0.000 1.718 1 M HN 0.708 nan 8.290 nan 0.000 0.469 2 L N 3.204 124.432 121.223 0.009 0.000 2.445 2 L HA 0.656 4.994 4.340 -0.003 0.000 0.262 2 L C -1.583 175.292 176.870 0.010 0.000 0.974 2 L CA -0.093 54.754 54.840 0.011 0.000 0.822 2 L CB 2.023 44.089 42.059 0.010 0.000 1.339 2 L HN 0.760 nan 8.230 nan 0.000 0.409 3 N N 3.287 121.994 118.700 0.011 0.000 2.621 3 N HA 0.410 5.148 4.740 -0.003 0.000 0.271 3 N C -1.883 173.631 175.510 0.008 0.000 1.181 3 N CA -0.399 52.656 53.050 0.009 0.000 0.805 3 N CB 1.019 39.513 38.487 0.011 0.000 1.351 3 N HN 0.550 nan 8.380 nan 0.000 0.539 4 K N 2.235 122.636 120.400 0.001 0.000 2.565 4 K HA 0.535 4.854 4.320 -0.003 0.000 0.249 4 K C -1.793 174.794 176.600 -0.022 0.000 0.958 4 K CA -0.531 55.752 56.287 -0.005 0.000 0.806 4 K CB 1.425 33.928 32.500 0.005 0.000 1.194 4 K HN 0.103 nan 8.250 nan 0.000 0.434 5 V N 5.294 125.180 119.914 -0.046 0.000 2.513 5 V HA 0.585 4.703 4.120 -0.003 0.000 0.299 5 V C -0.335 175.686 176.094 -0.122 0.000 1.035 5 V CA -0.699 61.556 62.300 -0.075 0.000 0.889 5 V CB 1.541 33.312 31.823 -0.087 0.000 0.988 5 V HN 0.771 nan 8.190 nan 0.000 0.440 6 M N 6.100 125.625 119.600 -0.125 0.000 2.190 6 M HA 0.662 5.140 4.480 -0.003 0.000 0.312 6 M C -1.275 174.903 176.300 -0.203 0.000 0.990 6 M CA -0.089 55.107 55.300 -0.172 0.000 0.927 6 M CB 1.814 34.399 32.600 -0.024 0.000 1.571 6 M HN 0.406 nan 8.290 nan 0.000 0.427 7 L N 4.464 125.497 121.223 -0.318 0.000 2.431 7 L HA 0.699 5.037 4.340 -0.003 0.000 0.266 7 L C -1.109 175.621 176.870 -0.234 0.000 0.978 7 L CA -0.638 54.030 54.840 -0.287 0.000 0.822 7 L CB 2.482 44.317 42.059 -0.374 0.000 1.310 7 L HN 0.681 nan 8.230 nan 0.000 0.409 8 I N 1.852 122.330 120.570 -0.153 0.000 2.410 8 I HA 0.780 4.948 4.170 -0.003 0.000 0.286 8 I C 0.269 176.240 176.117 -0.243 0.000 1.009 8 I CA -0.093 61.131 61.300 -0.127 0.000 1.111 8 I CB 1.834 39.804 38.000 -0.050 0.000 1.262 8 I HN 0.791 nan 8.210 nan 0.000 0.443 9 G N 4.721 113.338 108.800 -0.305 0.000 2.494 9 G HA2 0.478 4.437 3.960 -0.003 0.000 0.308 9 G HA3 0.478 4.437 3.960 -0.003 0.000 0.308 9 G C -2.177 172.456 174.900 -0.445 0.000 1.263 9 G CA -0.433 44.446 45.100 -0.368 0.000 0.840 9 G HN 0.265 nan 8.290 nan 0.000 0.479 10 Y N -0.594 119.705 120.300 -0.001 0.000 2.409 10 Y HA 0.630 5.178 4.550 -0.003 0.000 0.343 10 Y C 0.217 176.183 175.900 0.110 0.000 0.973 10 Y CA -0.741 57.394 58.100 0.057 0.000 1.064 10 Y CB 2.059 40.583 38.460 0.107 0.000 1.207 10 Y HN 0.361 nan 8.280 nan 0.000 0.452 11 L N 2.073 123.433 121.223 0.228 0.000 2.456 11 L HA 0.221 4.559 4.340 -0.003 0.000 0.272 11 L C 1.419 178.499 176.870 0.350 0.000 1.189 11 L CA 0.882 55.862 54.840 0.232 0.000 0.846 11 L CB 0.761 42.826 42.059 0.011 0.000 1.111 11 L HN 0.996 nan 8.230 nan 0.000 0.475 12 G N 1.052 110.134 108.800 0.471 0.000 2.492 12 G HA2 0.050 4.008 3.960 -0.003 0.000 0.214 12 G HA3 0.050 4.008 3.960 -0.003 0.000 0.214 12 G C -0.148 174.875 174.900 0.204 0.000 1.147 12 G CA 0.270 45.644 45.100 0.456 0.000 0.809 12 G HN 0.675 nan 8.290 nan 0.000 0.533 13 D N -0.881 119.619 120.400 0.167 0.000 2.652 13 D HA 0.336 4.975 4.640 -0.003 0.000 0.285 13 D C -1.328 175.026 176.300 0.089 0.000 1.173 13 D CA -0.813 53.249 54.000 0.104 0.000 0.981 13 D CB 0.831 41.670 40.800 0.066 0.000 1.440 13 D HN -0.211 nan 8.370 nan 0.000 0.485 14 D N 0.772 121.213 120.400 0.068 0.000 2.449 14 D HA 0.130 4.768 4.640 -0.003 0.000 0.236 14 D C -2.143 174.175 176.300 0.029 0.000 1.149 14 D CA -0.510 53.510 54.000 0.034 0.000 0.878 14 D CB -0.148 40.680 40.800 0.046 0.000 1.198 14 D HN 0.002 nan 8.370 nan 0.000 0.446 15 P HA 0.040 nan 4.420 nan 0.000 0.268 15 P C -0.365 176.967 177.300 0.053 0.000 1.204 15 P CA 0.170 63.309 63.100 0.065 0.000 0.768 15 P CB 0.552 32.243 31.700 -0.014 0.000 0.842 16 E N 0.763 121.010 120.200 0.077 0.000 2.212 16 E HA 0.541 4.890 4.350 -0.003 0.000 0.270 16 E C -0.611 175.998 176.600 0.013 0.000 0.956 16 E CA -0.973 55.445 56.400 0.031 0.000 0.825 16 E CB 1.598 31.311 29.700 0.022 0.000 1.167 16 E HN 0.176 nan 8.360 nan 0.000 0.400 17 S N 0.236 115.935 115.700 -0.002 0.000 2.605 17 S HA 0.565 5.033 4.470 -0.003 0.000 0.308 17 S C -0.904 173.687 174.600 -0.015 0.000 1.113 17 S CA -0.603 57.589 58.200 -0.013 0.000 1.049 17 S CB 0.591 63.785 63.200 -0.011 0.000 1.001 17 S HN 0.532 nan 8.310 nan 0.000 0.480 18 K N 2.373 122.759 120.400 -0.024 0.000 2.270 18 K HA 0.703 5.021 4.320 -0.003 0.000 0.255 18 K C -0.192 176.405 176.600 -0.004 0.000 0.936 18 K CA -0.758 55.520 56.287 -0.014 0.000 0.809 18 K CB 1.127 33.616 32.500 -0.019 0.000 1.131 18 K HN 0.659 nan 8.250 nan 0.000 0.427 19 T N 4.064 118.621 114.554 0.005 0.000 2.737 19 T HA 0.305 4.653 4.350 -0.003 0.000 0.296 19 T C 0.397 175.112 174.700 0.024 0.000 0.922 19 T CA -0.379 61.730 62.100 0.014 0.000 1.079 19 T CB 0.102 68.976 68.868 0.011 0.000 0.892 19 T HN 0.572 nan 8.240 nan 0.000 0.514 20 M N 2.038 121.663 119.600 0.041 0.000 2.103 20 M HA 0.218 4.696 4.480 -0.003 0.000 0.291 20 M C 2.088 178.411 176.300 0.039 0.000 1.216 20 M CA -0.188 55.147 55.300 0.057 0.000 1.132 20 M CB -0.220 32.440 32.600 0.100 0.000 1.396 20 M HN 0.550 nan 8.290 nan 0.000 0.479 21 T N -0.075 114.501 114.554 0.038 0.000 2.803 21 T HA -0.112 4.236 4.350 -0.003 0.000 0.269 21 T C 1.603 176.316 174.700 0.021 0.000 1.052 21 T CA 1.840 63.955 62.100 0.025 0.000 1.136 21 T CB -0.306 68.575 68.868 0.021 0.000 0.864 21 T HN 0.811 nan 8.240 nan 0.000 0.467 22 S N 0.344 116.060 115.700 0.026 0.000 2.481 22 S HA 0.218 4.686 4.470 -0.003 0.000 0.231 22 S C 2.006 176.618 174.600 0.021 0.000 0.996 22 S CA 0.909 59.121 58.200 0.020 0.000 0.942 22 S CB -0.451 62.761 63.200 0.021 0.000 0.768 22 S HN 0.746 nan 8.310 nan 0.000 0.520 23 G N 0.686 109.501 108.800 0.024 0.000 2.199 23 G HA2 -0.121 3.838 3.960 -0.003 0.000 0.254 23 G HA3 -0.121 3.838 3.960 -0.003 0.000 0.254 23 G C 0.273 175.188 174.900 0.025 0.000 0.982 23 G CA 0.032 45.145 45.100 0.021 0.000 0.632 23 G HN 1.289 nan 8.290 nan 0.000 0.529 24 A N -0.063 122.779 122.820 0.035 0.000 2.332 24 A HA 0.774 5.092 4.320 -0.003 0.000 0.258 24 A C 0.476 178.088 177.584 0.046 0.000 1.087 24 A CA 1.275 53.338 52.037 0.044 0.000 0.802 24 A CB 0.385 19.423 19.000 0.063 0.000 1.042 24 A HN 1.861 nan 8.150 nan 0.000 0.489 25 E N 0.107 120.329 120.200 0.036 0.000 2.197 25 E HA 0.549 4.897 4.350 -0.003 0.000 0.281 25 E C -0.995 175.612 176.600 0.012 0.000 0.995 25 E CA -0.641 55.770 56.400 0.019 0.000 0.808 25 E CB 1.293 30.997 29.700 0.007 0.000 1.093 25 E HN 0.881 nan 8.360 nan 0.000 0.394 26 V N 2.643 122.540 119.914 -0.029 0.000 2.487 26 V HA 0.467 4.586 4.120 -0.003 0.000 0.298 26 V C -0.275 175.732 176.094 -0.144 0.000 1.028 26 V CA -0.858 61.360 62.300 -0.137 0.000 0.860 26 V CB 1.719 33.420 31.823 -0.204 0.000 0.991 26 V HN 0.697 nan 8.190 nan 0.000 0.427 27 V N 5.155 124.977 119.914 -0.154 0.000 2.394 27 V HA 0.465 4.583 4.120 -0.003 0.000 0.282 27 V C -0.060 175.960 176.094 -0.124 0.000 1.031 27 V CA -0.550 61.710 62.300 -0.068 0.000 0.881 27 V CB 1.699 33.536 31.823 0.023 0.000 0.982 27 V HN 1.111 nan 8.190 nan 0.000 0.451 28 N N 4.094 122.753 118.700 -0.069 0.000 2.269 28 N HA 0.832 5.570 4.740 -0.003 0.000 0.304 28 N C -0.943 174.590 175.510 0.040 0.000 1.072 28 N CA -0.672 52.296 53.050 -0.136 0.000 0.802 28 N CB 2.271 40.678 38.487 -0.133 0.000 1.348 28 N HN 0.479 nan 8.380 nan 0.000 0.484 29 F N -3.050 116.885 119.950 -0.025 0.000 2.686 29 F HA 0.898 5.423 4.527 -0.003 0.000 0.311 29 F C -0.519 175.319 175.800 0.064 0.000 1.128 29 F CA -1.388 56.622 58.000 0.017 0.000 0.946 29 F CB 0.687 39.700 39.000 0.021 0.000 1.336 29 F HN 0.662 nan 8.300 nan 0.000 0.457 30 R N 1.767 122.491 120.500 0.374 0.000 2.589 30 R HA 0.938 5.276 4.340 -0.003 0.000 0.293 30 R C -1.011 175.646 176.300 0.595 0.000 0.963 30 R CA -0.248 56.080 56.100 0.380 0.000 0.905 30 R CB 1.407 31.875 30.300 0.281 0.000 1.144 30 R HN 1.118 nan 8.270 nan 0.000 0.459 31 M N 0.564 120.501 119.600 0.561 0.000 2.501 31 M HA 0.862 5.340 4.480 -0.003 0.000 0.293 31 M C -0.616 175.801 176.300 0.195 0.000 1.192 31 M CA -0.974 54.584 55.300 0.431 0.000 0.886 31 M CB 2.833 35.638 32.600 0.342 0.000 1.710 31 M HN 0.701 nan 8.290 nan 0.000 0.457 32 A N 1.823 124.550 122.820 -0.154 0.000 2.292 32 A HA 0.830 5.149 4.320 -0.003 0.000 0.319 32 A C -0.158 177.385 177.584 -0.070 0.000 1.206 32 A CA -0.445 51.304 52.037 -0.480 0.000 0.835 32 A CB 0.716 19.169 19.000 -0.912 0.000 1.164 32 A HN 0.908 nan 8.150 nan 0.000 0.505 33 T N -0.285 114.260 114.554 -0.015 0.000 2.887 33 T HA 0.830 5.179 4.350 -0.003 0.000 0.288 33 T C -0.553 174.140 174.700 -0.012 0.000 1.021 33 T CA -0.554 61.472 62.100 -0.123 0.000 1.000 33 T CB 0.930 69.770 68.868 -0.045 0.000 1.034 33 T HN 0.894 nan 8.240 nan 0.000 0.467 34 F N -2.185 117.762 119.950 -0.005 0.000 2.626 34 F HA 0.893 5.418 4.527 -0.004 0.000 0.311 34 F C 0.366 176.170 175.800 0.007 0.000 1.088 34 F CA -1.416 56.575 58.000 -0.016 0.000 0.949 34 F CB 0.211 39.189 39.000 -0.037 0.000 1.322 34 F HN 0.818 nan 8.300 nan 0.000 0.461 49 T N 0.619 115.187 114.554 0.024 0.000 2.859 49 T HA 0.651 5.000 4.350 -0.003 0.000 0.281 49 T C -0.843 173.804 174.700 -0.088 0.000 1.005 49 T CA -0.479 61.619 62.100 -0.003 0.000 1.025 49 T CB 1.735 70.525 68.868 -0.130 0.000 0.977 49 T HN 0.183 nan 8.240 nan 0.000 0.458 50 E N 2.557 122.680 120.200 -0.129 0.000 2.174 50 E HA 0.237 4.585 4.350 -0.003 0.000 0.282 50 E C -1.218 175.095 176.600 -0.478 0.000 0.992 50 E CA -0.338 55.917 56.400 -0.243 0.000 0.803 50 E CB 0.884 30.468 29.700 -0.194 0.000 1.090 50 E HN 0.712 nan 8.360 nan 0.000 0.396 51 W N 3.274 124.444 121.300 -0.216 0.000 2.335 51 W HA 0.211 4.870 4.660 -0.002 0.000 0.307 51 W C 0.622 176.959 176.519 -0.303 0.000 1.117 51 W CA -0.379 56.883 57.345 -0.138 0.000 1.228 51 W CB 0.779 30.219 29.460 -0.033 0.000 1.240 51 W HN 0.292 nan 8.180 nan 0.000 0.468 52 H N 1.725 120.942 119.070 0.246 0.000 2.495 52 H HA 0.276 4.831 4.556 -0.003 0.000 0.348 52 H C -0.506 174.894 175.328 0.120 0.000 1.113 52 H CA -0.796 55.330 56.048 0.129 0.000 1.195 52 H CB 2.210 31.999 29.762 0.044 0.000 1.521 52 H HN 0.199 nan 8.280 nan 0.000 0.509 53 S N 2.955 118.746 115.700 0.151 0.000 2.410 53 S HA 0.344 4.812 4.470 -0.003 0.000 0.304 53 S C -0.314 174.243 174.600 -0.072 0.000 1.095 53 S CA -0.659 57.566 58.200 0.041 0.000 1.089 53 S CB -0.272 62.944 63.200 0.027 0.000 0.968 53 S HN 0.354 nan 8.310 nan 0.000 0.480 54 V N 5.645 125.412 119.914 -0.246 0.000 2.513 54 V HA 0.608 4.726 4.120 -0.003 0.000 0.299 54 V C -0.422 175.355 176.094 -0.528 0.000 1.035 54 V CA -0.700 61.335 62.300 -0.442 0.000 0.889 54 V CB 1.887 33.253 31.823 -0.761 0.000 0.988 54 V HN 0.688 nan 8.190 nan 0.000 0.440 55 V N 4.775 124.448 119.914 -0.401 0.000 2.483 55 V HA 0.441 4.559 4.120 -0.003 0.000 0.297 55 V C -0.495 175.338 176.094 -0.435 0.000 1.027 55 V CA -0.529 61.516 62.300 -0.425 0.000 0.855 55 V CB 2.050 33.654 31.823 -0.364 0.000 0.995 55 V HN 0.621 nan 8.190 nan 0.000 0.424 56 V N 5.632 125.286 119.914 -0.433 0.000 2.334 56 V HA 0.406 4.524 4.120 -0.003 0.000 0.281 56 V C 0.120 176.046 176.094 -0.281 0.000 1.016 56 V CA -0.058 62.101 62.300 -0.236 0.000 0.832 56 V CB 1.015 32.806 31.823 -0.053 0.000 0.999 56 V HN 0.796 nan 8.190 nan 0.000 0.439 57 F N 1.042 120.987 119.950 -0.009 0.000 2.505 57 F HA 0.196 4.721 4.527 -0.004 0.000 0.289 57 F C 1.637 177.421 175.800 -0.027 0.000 1.101 57 F CA -0.139 57.845 58.000 -0.026 0.000 1.446 57 F CB 0.107 39.079 39.000 -0.047 0.000 1.123 57 F HN 0.497 nan 8.300 nan 0.000 0.564 58 N N 3.922 122.742 118.700 0.201 0.000 2.332 58 N HA -0.083 4.655 4.740 -0.003 0.000 0.274 58 N C -1.733 173.830 175.510 0.089 0.000 1.351 58 N CA -0.504 52.626 53.050 0.134 0.000 0.875 58 N CB 0.875 39.531 38.487 0.281 0.000 1.140 58 N HN 0.022 nan 8.380 nan 0.000 0.489 59 P HA -0.162 nan 4.420 nan 0.000 0.216 59 P C 1.099 178.414 177.300 0.025 0.000 1.153 59 P CA 1.411 64.525 63.100 0.024 0.000 0.848 59 P CB 0.016 31.718 31.700 0.003 0.000 0.787 60 H N -0.313 118.682 119.070 -0.124 0.000 2.319 60 H HA -0.118 4.436 4.556 -0.003 0.000 0.299 60 H C 1.621 176.851 175.328 -0.164 0.000 1.092 60 H CA 1.755 57.678 56.048 -0.209 0.000 1.302 60 H CB -0.964 28.559 29.762 -0.399 0.000 1.373 60 H HN -0.064 nan 8.280 nan 0.000 0.497 61 F N 0.295 120.177 119.950 -0.114 0.000 2.407 61 F HA 0.114 4.639 4.527 -0.003 0.000 0.299 61 F C 2.671 178.414 175.800 -0.095 0.000 1.097 61 F CA 0.786 58.678 58.000 -0.179 0.000 1.422 61 F CB -0.896 38.064 39.000 -0.068 0.000 1.067 61 F HN 0.377 nan 8.300 nan 0.000 0.539 62 A N 0.623 123.500 122.820 0.094 0.000 1.873 62 A HA -0.163 4.155 4.320 -0.003 0.000 0.215 62 A C 2.419 180.015 177.584 0.020 0.000 1.186 62 A CA 2.433 54.505 52.037 0.059 0.000 0.616 62 A CB -1.130 17.888 19.000 0.031 0.000 0.823 62 A HN 0.298 nan 8.150 nan 0.000 0.442 63 K N 0.009 120.400 120.400 -0.014 0.000 2.148 63 K HA 0.125 4.443 4.320 -0.003 0.000 0.204 63 K C 1.808 178.392 176.600 -0.026 0.000 1.050 63 K CA 1.369 57.639 56.287 -0.028 0.000 0.942 63 K CB -0.951 31.535 32.500 -0.023 0.000 0.724 63 K HN 0.566 nan 8.250 nan 0.000 0.446 64 I N 0.520 121.086 120.570 -0.007 0.000 2.315 64 I HA -0.206 3.962 4.170 -0.003 0.000 0.248 64 I C 2.992 179.176 176.117 0.112 0.000 1.117 64 I CA 1.046 62.417 61.300 0.118 0.000 1.404 64 I CB -0.282 37.752 38.000 0.057 0.000 1.071 64 I HN 0.420 nan 8.210 nan 0.000 0.419 65 A N 1.076 123.921 122.820 0.042 0.000 1.877 65 A HA -0.165 4.153 4.320 -0.003 0.000 0.216 65 A C 2.271 179.792 177.584 -0.105 0.000 1.186 65 A CA 1.395 53.416 52.037 -0.026 0.000 0.620 65 A CB -0.812 18.228 19.000 0.066 0.000 0.822 65 A HN 0.361 nan 8.150 nan 0.000 0.443 66 L N -0.746 120.427 121.223 -0.082 0.000 2.093 66 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 66 L C 2.849 179.592 176.870 -0.213 0.000 1.085 66 L CA 1.076 55.838 54.840 -0.130 0.000 0.755 66 L CB -0.400 41.610 42.059 -0.081 0.000 0.904 66 L HN 0.391 nan 8.230 nan 0.000 0.435 67 Q N -1.069 118.579 119.800 -0.253 0.000 2.187 67 Q HA -0.104 4.234 4.340 -0.003 0.000 0.199 67 Q C 1.559 177.187 176.000 -0.621 0.000 0.957 67 Q CA 1.600 57.108 55.803 -0.490 0.000 0.857 67 Q CB 0.058 28.385 28.738 -0.686 0.000 0.929 67 Q HN 0.593 nan 8.270 nan 0.000 0.453 68 Y N -0.971 119.255 120.300 -0.123 0.000 2.430 68 Y HA 0.262 4.810 4.550 -0.003 0.000 0.254 68 Y C 0.778 176.569 175.900 -0.182 0.000 1.088 68 Y CA -0.351 57.702 58.100 -0.079 0.000 1.267 68 Y CB 0.958 39.402 38.460 -0.027 0.000 1.204 68 Y HN -0.124 nan 8.280 nan 0.000 0.515 69 L N 1.328 122.401 121.223 -0.251 0.000 2.343 69 L HA 0.447 4.786 4.340 -0.003 0.000 0.275 69 L C -0.269 176.221 176.870 -0.633 0.000 1.056 69 L CA -0.465 54.184 54.840 -0.318 0.000 0.804 69 L CB 1.043 42.885 42.059 -0.362 0.000 1.203 69 L HN 0.181 nan 8.230 nan 0.000 0.440 70 H N 0.388 119.419 119.070 -0.065 0.000 2.960 70 H HA 0.212 4.766 4.556 -0.003 0.000 0.323 70 H C -1.113 174.211 175.328 -0.007 0.000 1.326 70 H CA -1.037 54.993 56.048 -0.030 0.000 1.124 70 H CB 2.026 31.787 29.762 -0.002 0.000 1.853 70 H HN 0.408 nan 8.280 nan 0.000 0.536 71 K N 0.448 120.945 120.400 0.161 0.000 2.511 71 K HA 0.054 4.372 4.320 -0.003 0.000 0.280 71 K C 0.892 177.582 176.600 0.151 0.000 1.008 71 K CA 1.526 57.896 56.287 0.138 0.000 1.050 71 K CB -0.131 32.439 32.500 0.117 0.000 0.889 71 K HN 0.919 nan 8.250 nan 0.000 0.484 72 G N 2.195 111.103 108.800 0.181 0.000 2.241 72 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.244 72 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.244 72 G C 0.031 175.089 174.900 0.264 0.000 0.998 72 G CA 0.189 45.416 45.100 0.212 0.000 0.621 72 G HN 0.643 nan 8.290 nan 0.000 0.519 73 S N 0.860 116.662 115.700 0.170 0.000 2.558 73 S HA 0.353 4.821 4.470 -0.003 0.000 0.288 73 S C 0.434 175.062 174.600 0.047 0.000 1.318 73 S CA 0.461 58.726 58.200 0.108 0.000 1.056 73 S CB 1.279 64.495 63.200 0.027 0.000 0.853 73 S HN 0.568 nan 8.310 nan 0.000 0.505 74 K N 2.505 122.881 120.400 -0.040 0.000 2.183 74 K HA 0.525 4.844 4.320 -0.003 0.000 0.274 74 K C -0.565 175.923 176.600 -0.187 0.000 1.009 74 K CA -0.586 55.513 56.287 -0.313 0.000 0.888 74 K CB 0.589 32.847 32.500 -0.403 0.000 1.078 74 K HN 0.483 nan 8.250 nan 0.000 0.459 75 V N 1.045 120.841 119.914 -0.197 0.000 3.102 75 V HA 0.548 4.666 4.120 -0.003 0.000 0.312 75 V C -1.498 174.573 176.094 -0.039 0.000 1.135 75 V CA -1.136 61.109 62.300 -0.090 0.000 1.022 75 V CB 1.349 33.113 31.823 -0.097 0.000 1.056 75 V HN 0.796 nan 8.190 nan 0.000 0.436 76 Y N 2.659 122.910 120.300 -0.081 0.000 2.364 76 Y HA 0.833 5.382 4.550 -0.002 0.000 0.340 76 Y C -0.911 174.953 175.900 -0.060 0.000 0.975 76 Y CA -1.113 56.946 58.100 -0.068 0.000 1.089 76 Y CB 1.593 40.033 38.460 -0.033 0.000 1.192 76 Y HN 0.695 nan 8.280 nan 0.000 0.454 77 I N 6.029 126.080 120.570 -0.865 0.000 2.533 77 I HA 0.314 4.482 4.170 -0.003 0.000 0.290 77 I C -1.073 174.588 176.117 -0.761 0.000 1.056 77 I CA -0.716 60.218 61.300 -0.610 0.000 1.057 77 I CB 2.151 39.963 38.000 -0.313 0.000 1.240 77 I HN 0.749 nan 8.210 nan 0.000 0.423 78 E N 3.540 123.429 120.200 -0.518 0.000 2.187 78 E HA 0.721 5.069 4.350 -0.003 0.000 0.268 78 E C -0.275 176.219 176.600 -0.176 0.000 0.896 78 E CA -0.563 55.658 56.400 -0.298 0.000 0.766 78 E CB 3.073 32.691 29.700 -0.137 0.000 1.142 78 E HN 0.851 nan 8.360 nan 0.000 0.408 79 G N 0.603 109.330 108.800 -0.121 0.000 2.706 79 G HA2 0.658 4.616 3.960 -0.003 0.000 0.307 79 G HA3 0.658 4.616 3.960 -0.003 0.000 0.307 79 G C -1.472 173.411 174.900 -0.029 0.000 1.307 79 G CA -0.502 44.561 45.100 -0.062 0.000 0.790 79 G HN 0.467 nan 8.290 nan 0.000 0.503 80 K N -0.483 119.916 120.400 -0.002 0.000 2.259 80 K HA 0.774 5.092 4.320 -0.003 0.000 0.252 80 K C -0.941 175.666 176.600 0.011 0.000 0.936 80 K CA -0.815 55.479 56.287 0.011 0.000 0.810 80 K CB 1.668 34.187 32.500 0.032 0.000 1.143 80 K HN 0.585 nan 8.250 nan 0.000 0.427 81 L N 2.697 123.926 121.223 0.010 0.000 2.361 81 L HA 0.297 4.635 4.340 -0.003 0.000 0.278 81 L C 0.080 176.966 176.870 0.027 0.000 1.113 81 L CA 0.416 55.265 54.840 0.016 0.000 0.849 81 L CB 0.715 42.782 42.059 0.013 0.000 1.155 81 L HN 0.817 nan 8.230 nan 0.000 0.452 82 Q N 2.680 122.502 119.800 0.038 0.000 2.323 82 Q HA 0.500 4.838 4.340 -0.003 0.000 0.271 82 Q C -1.016 175.017 176.000 0.056 0.000 1.048 82 Q CA -0.677 55.155 55.803 0.048 0.000 0.792 82 Q CB 2.325 31.102 28.738 0.064 0.000 1.280 82 Q HN 0.516 nan 8.270 nan 0.000 0.441 83 T N 2.834 117.424 114.554 0.060 0.000 2.779 83 T HA 0.491 4.839 4.350 -0.003 0.000 0.280 83 T C -0.487 174.284 174.700 0.119 0.000 0.987 83 T CA -0.767 61.385 62.100 0.087 0.000 0.966 83 T CB 0.638 69.543 68.868 0.062 0.000 0.933 83 T HN 0.508 nan 8.240 nan 0.000 0.442 84 R N -0.028 120.550 120.500 0.131 0.000 2.664 84 R HA 0.764 5.102 4.340 -0.003 0.000 0.286 84 R C 0.114 176.481 176.300 0.112 0.000 0.967 84 R CA -1.113 55.055 56.100 0.114 0.000 0.933 84 R CB 0.612 30.955 30.300 0.073 0.000 1.146 84 R HN 0.490 nan 8.270 nan 0.000 0.468 85 K N 0.758 121.189 120.400 0.052 0.000 2.745 85 K HA 0.218 4.536 4.320 -0.003 0.000 0.223 85 K C -0.394 176.079 176.600 -0.212 0.000 1.057 85 K CA 0.660 56.870 56.287 -0.127 0.000 1.217 85 K CB -0.681 31.785 32.500 -0.056 0.000 0.993 85 K HN 0.632 nan 8.250 nan 0.000 0.478 96 T N 1.684 116.340 114.554 0.170 0.000 2.928 96 T HA 0.496 4.844 4.350 -0.003 0.000 0.296 96 T C -0.808 173.948 174.700 0.093 0.000 1.000 96 T CA -0.843 61.317 62.100 0.100 0.000 0.989 96 T CB 1.556 70.457 68.868 0.055 0.000 1.005 96 T HN 0.492 nan 8.240 nan 0.000 0.442 97 T N 3.920 118.519 114.554 0.075 0.000 2.767 97 T HA 0.494 4.842 4.350 -0.003 0.000 0.288 97 T C -0.111 174.620 174.700 0.051 0.000 0.963 97 T CA -0.648 61.488 62.100 0.061 0.000 1.019 97 T CB 1.043 69.942 68.868 0.051 0.000 0.923 97 T HN 0.531 nan 8.240 nan 0.000 0.468 98 E N 1.644 121.870 120.200 0.042 0.000 2.312 98 E HA 0.504 4.852 4.350 -0.003 0.000 0.267 98 E C -0.877 175.730 176.600 0.011 0.000 0.894 98 E CA -0.919 55.492 56.400 0.020 0.000 0.773 98 E CB 1.833 31.535 29.700 0.003 0.000 1.241 98 E HN 0.399 nan 8.360 nan 0.000 0.432 99 I N 2.037 122.595 120.570 -0.021 0.000 2.312 99 I HA 0.133 4.301 4.170 -0.003 0.000 0.291 99 I C -0.743 175.335 176.117 -0.066 0.000 1.031 99 I CA -0.230 61.043 61.300 -0.045 0.000 1.293 99 I CB 0.945 38.895 38.000 -0.084 0.000 1.403 99 I HN 0.153 nan 8.210 nan 0.000 0.484 100 V N 7.715 127.623 119.914 -0.009 0.000 2.398 100 V HA 0.347 4.465 4.120 -0.003 0.000 0.286 100 V C -0.142 175.983 176.094 0.052 0.000 1.026 100 V CA -0.725 61.604 62.300 0.047 0.000 0.868 100 V CB 1.615 33.536 31.823 0.163 0.000 0.982 100 V HN 0.334 nan 8.190 nan 0.000 0.443 101 L N 8.974 130.228 121.223 0.052 0.000 2.270 101 L HA 0.451 4.790 4.340 -0.003 0.000 0.286 101 L C -2.115 174.885 176.870 0.216 0.000 1.059 101 L CA -1.233 53.663 54.840 0.094 0.000 0.839 101 L CB 0.762 42.855 42.059 0.056 0.000 1.221 101 L HN 0.456 nan 8.230 nan 0.000 0.431 102 P HA 0.108 nan 4.420 nan 0.000 0.279 102 P C 0.377 177.740 177.300 0.106 0.000 1.282 102 P CA -0.597 62.602 63.100 0.164 0.000 0.788 102 P CB 0.698 32.447 31.700 0.081 0.000 1.139 103 Q N -0.555 119.213 119.800 -0.053 0.000 2.112 103 Q HA -0.192 4.147 4.340 -0.003 0.000 0.206 103 Q C 0.533 176.298 176.000 -0.392 0.000 0.987 103 Q CA 2.140 57.762 55.803 -0.301 0.000 0.858 103 Q CB -0.538 27.829 28.738 -0.618 0.000 0.905 103 Q HN 0.500 nan 8.270 nan 0.000 0.420 104 Y N -1.075 119.269 120.300 0.074 0.000 2.660 104 Y HA 0.453 5.002 4.550 -0.003 0.000 0.254 104 Y C -0.291 175.666 175.900 0.094 0.000 1.176 104 Y CA -0.492 57.647 58.100 0.065 0.000 1.195 104 Y CB 0.791 39.272 38.460 0.034 0.000 1.190 104 Y HN -0.141 nan 8.280 nan 0.000 0.535 105 K N -0.836 119.700 120.400 0.226 0.000 2.318 105 K HA 0.750 5.068 4.320 -0.003 0.000 0.265 105 K C -0.282 176.462 176.600 0.240 0.000 1.055 105 K CA -0.685 55.730 56.287 0.213 0.000 0.896 105 K CB 2.320 34.916 32.500 0.160 0.000 1.479 105 K HN 0.102 nan 8.250 nan 0.000 0.449 106 G N 0.646 109.557 108.800 0.184 0.000 2.712 106 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.683 106 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.683 106 G C -1.511 173.405 174.900 0.027 0.000 1.320 106 G CA -0.820 44.336 45.100 0.093 0.000 0.847 106 G HN 0.350 nan 8.290 nan 0.000 0.553 107 E N -0.949 119.093 120.200 -0.263 0.000 2.314 107 E HA 0.680 5.028 4.350 -0.003 0.000 0.272 107 E C -0.892 175.196 176.600 -0.854 0.000 0.884 107 E CA -0.749 55.305 56.400 -0.578 0.000 0.753 107 E CB 2.621 32.339 29.700 0.030 0.000 1.213 107 E HN 0.999 nan 8.360 nan 0.000 0.432 108 L N 2.835 123.180 121.223 -1.463 0.000 2.516 108 L HA 0.432 4.770 4.340 -0.003 0.000 0.267 108 L C -1.735 174.649 176.870 -0.810 0.000 0.957 108 L CA -0.393 53.948 54.840 -0.832 0.000 0.860 108 L CB 1.228 42.920 42.059 -0.612 0.000 1.265 108 L HN 0.511 nan 8.230 nan 0.000 0.403 109 H N 5.072 124.107 119.070 -0.058 0.000 2.759 109 H HA 0.332 4.886 4.556 -0.003 0.000 0.354 109 H C -1.219 174.110 175.328 0.001 0.000 1.074 109 H CA -0.778 55.284 56.048 0.024 0.000 1.226 109 H CB 2.750 32.559 29.762 0.078 0.000 1.648 109 H HN 0.462 nan 8.280 nan 0.000 0.529 110 L N 4.242 125.508 121.223 0.072 0.000 2.319 110 L HA 0.268 4.607 4.340 -0.003 0.000 0.280 110 L C -0.811 176.073 176.870 0.022 0.000 1.099 110 L CA 0.051 54.901 54.840 0.016 0.000 0.828 110 L CB -0.067 41.984 42.059 -0.013 0.000 1.150 110 L HN 0.425 nan 8.230 nan 0.000 0.442 111 L N 4.189 125.411 121.223 -0.002 0.000 2.332 111 L HA 0.478 4.816 4.340 -0.003 0.000 0.269 111 L C 0.460 177.323 176.870 -0.011 0.000 1.016 111 L CA -0.947 53.883 54.840 -0.017 0.000 0.809 111 L CB 0.907 42.940 42.059 -0.043 0.000 1.280 111 L HN 0.548 nan 8.230 nan 0.000 0.447 112 D N -0.334 120.063 120.400 -0.004 0.000 3.059 112 D HA -0.164 4.474 4.640 -0.003 0.000 0.220 112 D C 0.330 176.646 176.300 0.027 0.000 1.169 112 D CA 1.211 55.222 54.000 0.019 0.000 0.902 112 D CB -0.664 40.162 40.800 0.043 0.000 1.116 112 D HN 0.736 nan 8.370 nan 0.000 0.417 113 A N 0.000 122.829 122.820 0.016 0.000 2.254 113 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 113 A CA 0.000 52.050 52.037 0.021 0.000 0.836 113 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486