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 1m1k_1_T DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.616 174.600 0.026 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.126 63.200 -0.124 0.000 0.593 2 W N 3.288 124.587 121.300 -0.002 0.000 2.261 2 W HA 0.581 5.241 4.660 0.000 0.000 0.323 2 W C -0.805 175.711 176.519 -0.005 0.000 1.243 2 W CA -0.428 56.916 57.345 -0.002 0.000 1.210 2 W CB 0.005 29.464 29.460 -0.001 0.000 1.149 2 W HN 0.508 nan 8.180 nan 0.000 0.562 3 D N 1.761 122.296 120.400 0.225 0.000 2.225 3 D HA 0.148 4.788 4.640 0.000 0.000 0.249 3 D C 1.225 177.690 176.300 0.275 0.000 1.052 3 D CA -0.497 53.561 54.000 0.096 0.000 0.909 3 D CB 2.919 43.761 40.800 0.070 0.000 1.186 3 D HN 0.107 nan 8.370 nan 0.000 0.431 4 V N 1.619 121.614 119.914 0.135 0.000 2.244 4 V HA -0.124 3.996 4.120 0.000 0.000 0.244 4 V C 1.306 177.479 176.094 0.132 0.000 1.042 4 V CA 1.051 63.482 62.300 0.218 0.000 1.006 4 V CB -0.185 31.683 31.823 0.074 0.000 0.641 4 V HN 0.487 nan 8.190 nan 0.000 0.446 5 I N 0.311 120.910 120.570 0.049 0.000 2.395 5 I HA 0.129 4.299 4.170 0.000 0.000 0.289 5 I C 1.139 177.298 176.117 0.070 0.000 1.023 5 I CA 0.185 61.498 61.300 0.021 0.000 1.350 5 I CB 1.142 39.127 38.000 -0.024 0.000 1.409 5 I HN 0.131 nan 8.210 nan 0.000 0.507 6 K N 3.669 124.093 120.400 0.040 0.000 2.190 6 K HA 0.125 4.445 4.320 0.000 0.000 0.202 6 K C -0.512 176.158 176.600 0.116 0.000 1.045 6 K CA 0.481 56.787 56.287 0.031 0.000 0.976 6 K CB 0.336 32.785 32.500 -0.085 0.000 0.849 6 K HN 0.823 nan 8.250 nan 0.000 0.468 7 H N -3.254 115.949 119.070 0.222 0.000 2.919 7 H HA 0.225 4.781 4.556 0.000 0.000 0.270 7 H C -3.316 172.171 175.328 0.265 0.000 1.412 7 H CA -1.876 54.307 56.048 0.225 0.000 1.261 7 H CB 0.046 29.889 29.762 0.134 0.000 1.850 7 H HN -0.240 nan 8.280 nan 0.000 0.478 8 P HA 0.093 nan 4.420 nan 0.000 0.271 8 P C -0.538 176.880 177.300 0.196 0.000 1.226 8 P CA 0.030 63.179 63.100 0.083 0.000 0.765 8 P CB 0.241 31.928 31.700 -0.022 0.000 0.835 9 H N 4.208 123.256 119.070 -0.036 0.000 3.008 9 H HA 0.195 4.751 4.556 0.000 0.000 0.268 9 H C -0.708 174.584 175.328 -0.061 0.000 1.323 9 H CA -0.256 55.806 56.048 0.024 0.000 1.401 9 H CB 0.206 29.964 29.762 -0.008 0.000 1.556 9 H HN 0.124 nan 8.280 nan 0.000 0.502 10 V N 6.515 126.298 119.914 -0.218 0.000 2.348 10 V HA 0.418 4.538 4.120 0.000 0.000 0.270 10 V C -0.453 175.493 176.094 -0.247 0.000 1.037 10 V CA 0.212 62.396 62.300 -0.193 0.000 0.872 10 V CB 0.903 32.647 31.823 -0.132 0.000 1.002 10 V HN 0.928 nan 8.190 nan 0.000 0.464 11 T N 1.364 115.807 114.554 -0.184 0.000 2.853 11 T HA 0.480 4.830 4.350 0.000 0.000 0.311 11 T C 0.555 175.202 174.700 -0.088 0.000 1.307 11 T CA -0.170 61.846 62.100 -0.142 0.000 1.019 11 T CB 1.652 70.438 68.868 -0.136 0.000 1.264 11 T HN 0.485 nan 8.240 nan 0.000 0.497 12 E N 0.985 121.140 120.200 -0.075 0.000 2.108 12 E HA -0.213 4.137 4.350 0.000 0.000 0.203 12 E C 1.844 178.395 176.600 -0.082 0.000 1.022 12 E CA 1.858 58.213 56.400 -0.076 0.000 0.823 12 E CB -0.162 29.504 29.700 -0.058 0.000 0.744 12 E HN 0.740 nan 8.360 nan 0.000 0.456 13 K N 0.289 120.660 120.400 -0.049 0.000 2.148 13 K HA -0.043 4.277 4.320 0.000 0.000 0.204 13 K C 2.094 178.663 176.600 -0.050 0.000 1.050 13 K CA 1.012 57.274 56.287 -0.042 0.000 0.942 13 K CB -0.104 32.394 32.500 -0.003 0.000 0.724 13 K HN 0.183 nan 8.250 nan 0.000 0.446 14 A N 1.106 123.907 122.820 -0.032 0.000 1.898 14 A HA -0.157 4.163 4.320 0.000 0.000 0.216 14 A C 2.052 179.576 177.584 -0.100 0.000 1.181 14 A CA 1.346 53.359 52.037 -0.039 0.000 0.620 14 A CB -0.381 18.609 19.000 -0.017 0.000 0.819 14 A HN 0.237 nan 8.150 nan 0.000 0.442 15 M N 0.681 120.207 119.600 -0.123 0.000 2.073 15 M HA -0.167 4.313 4.480 0.000 0.000 0.258 15 M C 1.722 177.873 176.300 -0.247 0.000 1.070 15 M CA 1.442 56.644 55.300 -0.163 0.000 1.103 15 M CB -1.888 30.616 32.600 -0.160 0.000 1.321 15 M HN 0.428 nan 8.290 nan 0.000 0.405 16 N N 0.771 119.289 118.700 -0.302 0.000 2.149 16 N HA -0.165 4.575 4.740 0.000 0.000 0.188 16 N C 1.310 176.637 175.510 -0.305 0.000 1.019 16 N CA 1.482 54.234 53.050 -0.497 0.000 0.857 16 N CB -0.491 37.785 38.487 -0.352 0.000 0.997 16 N HN 0.382 nan 8.380 nan 0.000 0.426 17 D N 0.529 120.843 120.400 -0.144 0.000 2.144 17 D HA -0.063 4.577 4.640 0.000 0.000 0.200 17 D C 1.983 178.257 176.300 -0.043 0.000 0.978 17 D CA 0.490 54.458 54.000 -0.054 0.000 0.833 17 D CB -0.098 40.679 40.800 -0.039 0.000 0.961 17 D HN 0.221 nan 8.370 nan 0.000 0.470 18 M N 0.323 119.872 119.600 -0.084 0.000 2.077 18 M HA -0.153 4.327 4.480 0.000 0.000 0.261 18 M C 0.949 177.234 176.300 -0.025 0.000 1.070 18 M CA 1.598 56.861 55.300 -0.061 0.000 1.125 18 M CB 0.132 32.678 32.600 -0.090 0.000 1.339 18 M HN -0.145 nan 8.290 nan 0.000 0.409 19 D N -0.267 120.086 120.400 -0.079 0.000 2.149 19 D HA -0.092 4.548 4.640 0.000 0.000 0.201 19 D C 1.774 178.275 176.300 0.334 0.000 0.972 19 D CA 1.479 55.497 54.000 0.030 0.000 0.835 19 D CB -0.216 40.504 40.800 -0.133 0.000 0.966 19 D HN 0.501 nan 8.370 nan 0.000 0.476 20 F N -0.062 119.883 119.950 -0.008 0.000 2.678 20 F HA 0.175 4.702 4.527 0.000 0.000 0.291 20 F C 1.774 177.572 175.800 -0.004 0.000 1.123 20 F CA -0.005 57.992 58.000 -0.005 0.000 1.395 20 F CB 0.562 39.559 39.000 -0.004 0.000 1.121 20 F HN -0.202 nan 8.300 nan 0.000 0.592 21 Q N -0.242 119.659 119.800 0.168 0.000 2.127 21 Q HA 0.080 4.420 4.340 0.000 0.000 0.222 21 Q C -0.406 175.630 176.000 0.059 0.000 0.794 21 Q CA -0.169 55.691 55.803 0.096 0.000 1.010 21 Q CB 0.612 29.395 28.738 0.076 0.000 1.170 21 Q HN 0.162 nan 8.270 nan 0.000 0.479 22 N N 1.833 120.566 118.700 0.055 0.000 2.738 22 N HA -0.168 4.572 4.740 0.000 0.000 0.249 22 N C -1.542 173.980 175.510 0.020 0.000 1.047 22 N CA 0.887 53.957 53.050 0.034 0.000 0.707 22 N CB -0.521 37.988 38.487 0.036 0.000 0.937 22 N HN 0.190 nan 8.380 nan 0.000 0.545 23 K N 0.176 120.580 120.400 0.007 0.000 2.318 23 K HA 0.613 4.933 4.320 0.000 0.000 0.249 23 K C -0.505 176.070 176.600 -0.042 0.000 0.942 23 K CA -0.757 55.529 56.287 -0.001 0.000 0.808 23 K CB 1.650 34.152 32.500 0.004 0.000 1.189 23 K HN 0.046 nan 8.250 nan 0.000 0.428 24 L N 2.290 123.486 121.223 -0.045 0.000 2.346 24 L HA 0.409 4.749 4.340 0.000 0.000 0.276 24 L C -0.528 176.198 176.870 -0.239 0.000 1.006 24 L CA -0.788 53.941 54.840 -0.187 0.000 0.817 24 L CB 1.931 43.883 42.059 -0.180 0.000 1.272 24 L HN 0.461 nan 8.230 nan 0.000 0.421 25 Q N 2.416 121.976 119.800 -0.400 0.000 2.293 25 Q HA 0.614 4.954 4.340 0.000 0.000 0.261 25 Q C -1.536 174.180 176.000 -0.473 0.000 0.960 25 Q CA -0.435 55.212 55.803 -0.260 0.000 0.882 25 Q CB 2.291 30.982 28.738 -0.079 0.000 1.275 25 Q HN 0.346 nan 8.270 nan 0.000 0.445 26 F N 0.203 120.151 119.950 -0.003 0.000 2.593 26 F HA 0.684 5.211 4.527 0.000 0.000 0.320 26 F C -0.146 175.614 175.800 -0.067 0.000 1.060 26 F CA -1.146 56.848 58.000 -0.011 0.000 0.940 26 F CB 1.525 40.506 39.000 -0.032 0.000 1.268 26 F HN 0.470 nan 8.300 nan 0.000 0.475 27 A N 1.727 124.574 122.820 0.044 0.000 2.260 27 A HA 0.743 5.063 4.320 0.000 0.000 0.314 27 A C -0.787 176.748 177.584 -0.083 0.000 1.257 27 A CA -0.540 51.416 52.037 -0.134 0.000 0.871 27 A CB 0.385 19.074 19.000 -0.519 0.000 1.166 27 A HN 0.862 nan 8.150 nan 0.000 0.522 28 V N 0.138 120.037 119.914 -0.025 0.000 3.046 28 V HA 0.557 4.677 4.120 0.000 0.000 0.316 28 V C -0.156 175.929 176.094 -0.015 0.000 1.104 28 V CA -1.100 61.202 62.300 0.004 0.000 1.006 28 V CB 1.735 33.572 31.823 0.024 0.000 1.058 28 V HN 0.780 nan 8.190 nan 0.000 0.440 29 D N 2.188 122.597 120.400 0.014 0.000 2.458 29 D HA -0.006 4.634 4.640 0.000 0.000 0.243 29 D C 0.806 176.998 176.300 -0.179 0.000 1.146 29 D CA 0.543 54.478 54.000 -0.108 0.000 0.877 29 D CB 1.301 41.997 40.800 -0.173 0.000 1.176 29 D HN 0.893 nan 8.370 nan 0.000 0.461 30 D N 3.173 123.447 120.400 -0.209 0.000 2.392 30 D HA -0.142 4.498 4.640 0.000 0.000 0.228 30 D C 0.821 176.989 176.300 -0.220 0.000 1.003 30 D CA 0.319 54.215 54.000 -0.173 0.000 0.917 30 D CB 0.053 40.770 40.800 -0.138 0.000 0.890 30 D HN 0.422 nan 8.370 nan 0.000 0.532 31 R N 0.239 120.501 120.500 -0.397 0.000 2.362 31 R HA 0.322 4.662 4.340 0.000 0.000 0.227 31 R C 0.747 176.978 176.300 -0.114 0.000 0.905 31 R CA -0.106 55.781 56.100 -0.355 0.000 1.067 31 R CB 0.623 30.521 30.300 -0.670 0.000 1.078 31 R HN 0.041 nan 8.270 nan 0.000 0.516 32 A N 1.957 124.750 122.820 -0.043 0.000 2.328 32 A HA 0.356 4.676 4.320 0.000 0.000 0.284 32 A C 0.495 178.128 177.584 0.081 0.000 1.160 32 A CA -0.463 51.679 52.037 0.174 0.000 0.818 32 A CB 0.576 19.719 19.000 0.238 0.000 1.087 32 A HN 0.283 nan 8.150 nan 0.000 0.504 33 S N 2.348 118.102 115.700 0.090 0.000 2.669 33 S HA 0.302 4.772 4.470 0.000 0.000 0.270 33 S C 0.875 175.497 174.600 0.037 0.000 1.225 33 S CA -0.285 57.944 58.200 0.049 0.000 0.991 33 S CB 0.833 64.061 63.200 0.046 0.000 0.987 33 S HN 0.654 nan 8.310 nan 0.000 0.552 34 K N 0.747 121.161 120.400 0.023 0.000 2.032 34 K HA -0.068 4.252 4.320 0.000 0.000 0.209 34 K C 2.311 178.919 176.600 0.015 0.000 1.048 34 K CA 1.503 57.800 56.287 0.017 0.000 0.927 34 K CB -1.097 31.410 32.500 0.013 0.000 0.712 34 K HN 0.804 nan 8.250 nan 0.000 0.441 35 G N 1.657 110.466 108.800 0.016 0.000 2.476 35 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 35 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 35 G C 1.189 176.095 174.900 0.009 0.000 1.164 35 G CA 1.081 46.188 45.100 0.012 0.000 0.768 35 G HN 0.371 nan 8.290 nan 0.000 0.560 36 E N -0.084 120.129 120.200 0.022 0.000 2.077 36 E HA -0.086 4.264 4.350 0.000 0.000 0.193 36 E C 2.719 179.322 176.600 0.004 0.000 0.989 36 E CA 0.982 57.394 56.400 0.020 0.000 0.800 36 E CB -0.190 29.548 29.700 0.064 0.000 0.746 36 E HN 0.315 nan 8.360 nan 0.000 0.452 37 V N 1.502 121.421 119.914 0.008 0.000 2.343 37 V HA -0.279 3.841 4.120 0.000 0.000 0.247 37 V C 2.337 178.401 176.094 -0.050 0.000 1.051 37 V CA 1.820 64.103 62.300 -0.028 0.000 1.036 37 V CB -0.717 31.098 31.823 -0.014 0.000 0.654 37 V HN 0.324 nan 8.190 nan 0.000 0.451 38 A N 0.096 122.903 122.820 -0.022 0.000 1.877 38 A HA -0.240 4.080 4.320 0.000 0.000 0.216 38 A C 2.012 179.583 177.584 -0.021 0.000 1.186 38 A CA 2.044 54.070 52.037 -0.018 0.000 0.620 38 A CB -0.640 18.358 19.000 -0.003 0.000 0.822 38 A HN 0.546 nan 8.150 nan 0.000 0.443 39 D N 0.233 120.622 120.400 -0.019 0.000 2.078 39 D HA -0.086 4.554 4.640 0.000 0.000 0.193 39 D C 2.305 178.589 176.300 -0.026 0.000 0.990 39 D CA 1.706 55.694 54.000 -0.019 0.000 0.827 39 D CB -0.792 39.995 40.800 -0.022 0.000 0.975 39 D HN 0.397 nan 8.370 nan 0.000 0.451 40 A N 0.955 123.751 122.820 -0.041 0.000 1.903 40 A HA -0.222 4.098 4.320 0.000 0.000 0.219 40 A C 2.601 180.165 177.584 -0.033 0.000 1.191 40 A CA 1.928 53.936 52.037 -0.049 0.000 0.638 40 A CB -0.991 17.972 19.000 -0.063 0.000 0.823 40 A HN 0.170 nan 8.150 nan 0.000 0.451 41 V N -0.015 119.859 119.914 -0.066 0.000 2.343 41 V HA -0.289 3.831 4.120 0.000 0.000 0.247 41 V C 2.453 178.617 176.094 0.116 0.000 1.051 41 V CA 2.373 64.648 62.300 -0.041 0.000 1.036 41 V CB -0.862 30.853 31.823 -0.179 0.000 0.654 41 V HN 0.666 nan 8.190 nan 0.000 0.451 42 E N -0.026 120.205 120.200 0.051 0.000 2.031 42 E HA -0.245 4.105 4.350 0.000 0.000 0.193 42 E C 2.208 178.846 176.600 0.064 0.000 0.994 42 E CA 1.520 57.960 56.400 0.066 0.000 0.800 42 E CB -0.224 29.494 29.700 0.030 0.000 0.752 42 E HN 0.694 nan 8.360 nan 0.000 0.447 43 E N 0.590 120.804 120.200 0.024 0.000 2.160 43 E HA -0.193 4.157 4.350 0.000 0.000 0.195 43 E C 2.166 178.744 176.600 -0.037 0.000 0.991 43 E CA 0.709 57.105 56.400 -0.007 0.000 0.810 43 E CB 0.034 29.718 29.700 -0.027 0.000 0.742 43 E HN 0.170 nan 8.360 nan 0.000 0.466 44 Q N -0.746 119.031 119.800 -0.039 0.000 2.269 44 Q HA -0.042 4.298 4.340 0.000 0.000 0.201 44 Q C 0.889 176.612 176.000 -0.461 0.000 0.946 44 Q CA 1.093 56.741 55.803 -0.258 0.000 0.877 44 Q CB 0.336 28.870 28.738 -0.339 0.000 0.963 44 Q HN 0.471 nan 8.270 nan 0.000 0.472 45 Y N -0.508 119.795 120.300 0.005 0.000 2.527 45 Y HA 0.179 4.729 4.550 0.000 0.000 0.247 45 Y C -0.038 175.877 175.900 0.024 0.000 1.138 45 Y CA -0.761 57.357 58.100 0.031 0.000 1.228 45 Y CB 0.787 39.285 38.460 0.064 0.000 1.252 45 Y HN -0.009 nan 8.280 nan 0.000 0.531 46 D N 1.749 122.223 120.400 0.122 0.000 2.828 46 D HA -0.126 4.514 4.640 0.000 0.000 0.241 46 D C -0.659 175.694 176.300 0.088 0.000 1.142 46 D CA 0.995 55.041 54.000 0.076 0.000 0.755 46 D CB -0.759 40.069 40.800 0.047 0.000 1.014 46 D HN 0.255 nan 8.370 nan 0.000 0.420 47 V N -1.675 118.294 119.914 0.092 0.000 3.105 47 V HA 0.832 4.952 4.120 0.000 0.000 0.311 47 V C 0.127 176.253 176.094 0.053 0.000 1.287 47 V CA -0.531 61.814 62.300 0.075 0.000 1.066 47 V CB 2.225 34.100 31.823 0.087 0.000 1.105 47 V HN 0.106 nan 8.190 nan 0.000 0.462 48 T N 1.129 115.708 114.554 0.043 0.000 2.809 48 T HA 0.558 4.908 4.350 0.000 0.000 0.296 48 T C -0.510 174.207 174.700 0.030 0.000 1.015 48 T CA -0.212 61.907 62.100 0.032 0.000 0.954 48 T CB 1.055 69.939 68.868 0.026 0.000 0.950 48 T HN 0.685 nan 8.240 nan 0.000 0.450 49 V N 4.655 124.584 119.914 0.026 0.000 2.405 49 V HA 0.131 4.251 4.120 0.000 0.000 0.264 49 V C 1.249 177.355 176.094 0.020 0.000 1.048 49 V CA -0.090 62.224 62.300 0.024 0.000 0.966 49 V CB 0.837 32.670 31.823 0.017 0.000 1.015 49 V HN 0.817 nan 8.190 nan 0.000 0.477 50 E N 2.992 123.206 120.200 0.022 0.000 2.122 50 E HA 0.032 4.382 4.350 0.000 0.000 0.190 50 E C 0.681 177.292 176.600 0.018 0.000 0.977 50 E CA 0.601 57.012 56.400 0.019 0.000 0.820 50 E CB 0.477 30.189 29.700 0.020 0.000 0.770 50 E HN 0.788 nan 8.360 nan 0.000 0.462 51 Q N -0.401 119.411 119.800 0.021 0.000 2.472 51 Q HA 0.398 4.738 4.340 0.000 0.000 0.281 51 Q C -1.921 174.093 176.000 0.023 0.000 0.997 51 Q CA -0.443 55.371 55.803 0.019 0.000 0.828 51 Q CB 2.311 31.059 28.738 0.017 0.000 1.443 51 Q HN -0.132 nan 8.270 nan 0.000 0.390 52 V N 3.105 123.031 119.914 0.020 0.000 2.531 52 V HA 0.520 4.640 4.120 0.000 0.000 0.301 52 V C -0.743 175.361 176.094 0.018 0.000 1.034 52 V CA -0.764 61.550 62.300 0.024 0.000 0.865 52 V CB 1.902 33.737 31.823 0.020 0.000 0.995 52 V HN 0.740 nan 8.190 nan 0.000 0.424 53 N N 2.339 121.050 118.700 0.018 0.000 2.321 53 N HA 0.667 5.407 4.740 0.000 0.000 0.299 53 N C -0.503 175.009 175.510 0.004 0.000 1.048 53 N CA -0.337 52.718 53.050 0.009 0.000 0.836 53 N CB 2.844 41.334 38.487 0.006 0.000 1.269 53 N HN 0.818 nan 8.380 nan 0.000 0.486 54 T N -1.043 113.509 114.554 -0.003 0.000 2.940 54 T HA 0.493 4.843 4.350 0.000 0.000 0.288 54 T C -0.603 174.084 174.700 -0.021 0.000 1.045 54 T CA -0.780 61.314 62.100 -0.011 0.000 1.018 54 T CB 2.630 71.493 68.868 -0.007 0.000 1.151 54 T HN 0.475 nan 8.240 nan 0.000 0.529 55 Q N 0.907 120.688 119.800 -0.032 0.000 2.364 55 Q HA 0.207 4.547 4.340 0.000 0.000 0.257 55 Q C -1.790 174.184 176.000 -0.044 0.000 0.956 55 Q CA -0.636 55.145 55.803 -0.037 0.000 0.924 55 Q CB 1.559 30.269 28.738 -0.047 0.000 1.413 55 Q HN 0.730 nan 8.270 nan 0.000 0.418 56 N N 2.738 121.416 118.700 -0.036 0.000 2.415 56 N HA 0.187 4.927 4.740 0.000 0.000 0.246 56 N C -0.817 174.673 175.510 -0.033 0.000 1.078 56 N CA 0.244 53.271 53.050 -0.037 0.000 0.942 56 N CB 1.410 39.877 38.487 -0.035 0.000 1.140 56 N HN 0.499 nan 8.380 nan 0.000 0.501 57 T N 2.430 116.963 114.554 -0.036 0.000 2.899 57 T HA 0.130 4.480 4.350 0.000 0.000 0.295 57 T C 1.802 176.494 174.700 -0.013 0.000 1.033 57 T CA -0.320 61.764 62.100 -0.027 0.000 1.084 57 T CB 0.710 69.560 68.868 -0.031 0.000 0.979 57 T HN 0.240 nan 8.240 nan 0.000 0.532 58 M N 1.931 121.528 119.600 -0.006 0.000 2.747 58 M HA 0.044 4.524 4.480 0.000 0.000 0.221 58 M C 0.307 176.611 176.300 0.007 0.000 1.107 58 M CA 0.569 55.869 55.300 -0.000 0.000 1.031 58 M CB -0.982 31.619 32.600 0.002 0.000 1.727 58 M HN 0.456 nan 8.290 nan 0.000 0.517 59 D N -0.491 119.916 120.400 0.012 0.000 2.417 59 D HA 0.264 4.904 4.640 0.000 0.000 0.207 59 D C 1.612 177.922 176.300 0.016 0.000 1.075 59 D CA 0.884 54.898 54.000 0.024 0.000 0.851 59 D CB 0.729 41.558 40.800 0.048 0.000 0.976 59 D HN 0.464 nan 8.370 nan 0.000 0.505 60 G N 0.704 109.505 108.800 0.002 0.000 2.179 60 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 60 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 60 G C 0.230 175.121 174.900 -0.016 0.000 0.990 60 G CA -0.182 44.913 45.100 -0.008 0.000 0.646 60 G HN 0.357 nan 8.290 nan 0.000 0.517 61 E N -0.346 119.848 120.200 -0.009 0.000 2.316 61 E HA 0.626 4.976 4.350 0.000 0.000 0.258 61 E C -0.438 176.141 176.600 -0.036 0.000 0.952 61 E CA -0.988 55.400 56.400 -0.020 0.000 0.818 61 E CB 1.747 31.451 29.700 0.008 0.000 1.260 61 E HN 0.138 nan 8.360 nan 0.000 0.416 62 K N 1.412 121.784 120.400 -0.047 0.000 2.182 62 K HA 0.275 4.595 4.320 0.000 0.000 0.262 62 K C -1.056 175.512 176.600 -0.054 0.000 0.957 62 K CA -0.517 55.740 56.287 -0.051 0.000 0.842 62 K CB 1.240 33.709 32.500 -0.051 0.000 1.099 62 K HN 0.283 nan 8.250 nan 0.000 0.438 63 K N 2.366 122.722 120.400 -0.073 0.000 2.244 63 K HA 0.529 4.849 4.320 0.000 0.000 0.260 63 K C -1.694 174.877 176.600 -0.049 0.000 0.951 63 K CA -0.647 55.579 56.287 -0.103 0.000 0.826 63 K CB 1.773 34.139 32.500 -0.224 0.000 1.108 63 K HN 0.643 nan 8.250 nan 0.000 0.433 64 A N 3.441 126.265 122.820 0.007 0.000 2.330 64 A HA 0.477 4.797 4.320 0.000 0.000 0.313 64 A C -1.146 176.485 177.584 0.079 0.000 1.124 64 A CA -0.737 51.329 52.037 0.049 0.000 0.774 64 A CB 1.417 20.465 19.000 0.080 0.000 1.198 64 A HN 0.454 nan 8.150 nan 0.000 0.465 65 V N 3.653 123.592 119.914 0.042 0.000 2.318 65 V HA 0.315 4.435 4.120 0.000 0.000 0.271 65 V C -0.211 175.920 176.094 0.062 0.000 1.030 65 V CA -0.377 61.944 62.300 0.035 0.000 0.844 65 V CB 0.855 32.682 31.823 0.005 0.000 1.015 65 V HN 0.590 nan 8.190 nan 0.000 0.460 66 V N 5.717 125.693 119.914 0.104 0.000 2.370 66 V HA 0.473 4.593 4.120 0.000 0.000 0.283 66 V C 0.307 176.442 176.094 0.068 0.000 1.023 66 V CA -0.714 61.647 62.300 0.102 0.000 0.857 66 V CB 1.462 33.384 31.823 0.166 0.000 0.985 66 V HN 0.836 nan 8.190 nan 0.000 0.443 67 R N 4.494 125.021 120.500 0.045 0.000 2.312 67 R HA 0.659 4.999 4.340 0.000 0.000 0.311 67 R C -0.945 175.376 176.300 0.035 0.000 1.004 67 R CA -0.539 55.581 56.100 0.035 0.000 0.902 67 R CB 0.869 31.186 30.300 0.028 0.000 1.073 67 R HN 0.694 nan 8.270 nan 0.000 0.457 68 L N 2.179 123.422 121.223 0.032 0.000 2.387 68 L HA 0.393 4.733 4.340 0.000 0.000 0.266 68 L C 0.521 177.408 176.870 0.028 0.000 1.059 68 L CA -0.892 53.967 54.840 0.032 0.000 0.801 68 L CB 1.683 43.761 42.059 0.032 0.000 1.223 68 L HN 0.737 nan 8.230 nan 0.000 0.456 69 S N -1.013 114.703 115.700 0.027 0.000 2.592 69 S HA 0.106 4.576 4.470 0.000 0.000 0.271 69 S C 0.663 175.277 174.600 0.023 0.000 1.326 69 S CA -0.642 57.572 58.200 0.023 0.000 1.024 69 S CB 0.959 64.172 63.200 0.022 0.000 0.921 69 S HN 0.673 nan 8.310 nan 0.000 0.527 70 E N 0.340 120.552 120.200 0.021 0.000 2.393 70 E HA -0.208 4.142 4.350 0.000 0.000 0.201 70 E C 1.050 177.662 176.600 0.020 0.000 1.025 70 E CA 1.036 57.449 56.400 0.020 0.000 0.856 70 E CB -0.070 29.640 29.700 0.017 0.000 0.771 70 E HN 0.715 nan 8.360 nan 0.000 0.526 71 D N 0.656 121.069 120.400 0.021 0.000 2.234 71 D HA -0.071 4.569 4.640 0.000 0.000 0.205 71 D C 0.101 176.417 176.300 0.026 0.000 0.962 71 D CA 0.614 54.627 54.000 0.021 0.000 0.855 71 D CB 0.332 41.144 40.800 0.020 0.000 0.951 71 D HN 0.069 nan 8.370 nan 0.000 0.500 72 D N 0.239 120.656 120.400 0.029 0.000 2.326 72 D HA 0.174 4.814 4.640 0.000 0.000 0.248 72 D C -0.595 175.724 176.300 0.032 0.000 1.001 72 D CA -0.314 53.706 54.000 0.034 0.000 0.961 72 D CB 1.749 42.573 40.800 0.040 0.000 1.183 72 D HN -0.019 nan 8.370 nan 0.000 0.502 73 D N 0.117 120.537 120.400 0.034 0.000 2.469 73 D HA 0.308 4.948 4.640 0.000 0.000 0.251 73 D C 0.541 176.857 176.300 0.027 0.000 1.173 73 D CA -0.598 53.420 54.000 0.030 0.000 0.882 73 D CB 1.774 42.592 40.800 0.030 0.000 1.129 73 D HN 0.321 nan 8.370 nan 0.000 0.549 74 A N 4.073 126.904 122.820 0.018 0.000 1.892 74 A HA -0.276 4.044 4.320 0.000 0.000 0.218 74 A C 1.915 179.496 177.584 -0.005 0.000 1.188 74 A CA 1.676 53.713 52.037 -0.000 0.000 0.631 74 A CB -0.455 18.538 19.000 -0.010 0.000 0.822 74 A HN 0.744 nan 8.150 nan 0.000 0.447 75 Q N -0.625 119.177 119.800 0.004 0.000 2.133 75 Q HA -0.260 4.080 4.340 0.000 0.000 0.208 75 Q C 2.066 178.072 176.000 0.010 0.000 0.991 75 Q CA 2.018 57.822 55.803 0.002 0.000 0.867 75 Q CB -0.258 28.490 28.738 0.015 0.000 0.911 75 Q HN 0.811 nan 8.270 nan 0.000 0.417 76 E N -0.185 120.028 120.200 0.022 0.000 2.028 76 E HA -0.123 4.227 4.350 0.000 0.000 0.190 76 E C 2.173 178.802 176.600 0.048 0.000 0.984 76 E CA 1.259 57.679 56.400 0.033 0.000 0.800 76 E CB 0.002 29.723 29.700 0.036 0.000 0.758 76 E HN 0.128 nan 8.360 nan 0.000 0.448 77 V N 1.700 121.646 119.914 0.054 0.000 2.380 77 V HA -0.287 3.833 4.120 0.000 0.000 0.251 77 V C 2.305 178.453 176.094 0.090 0.000 1.063 77 V CA 1.967 64.322 62.300 0.091 0.000 1.055 77 V CB -0.744 31.121 31.823 0.069 0.000 0.657 77 V HN 0.311 nan 8.190 nan 0.000 0.455 78 A N 0.418 123.255 122.820 0.028 0.000 2.072 78 A HA -0.080 4.240 4.320 0.000 0.000 0.216 78 A C 2.451 180.055 177.584 0.032 0.000 1.156 78 A CA 1.388 53.432 52.037 0.013 0.000 0.701 78 A CB -0.474 18.495 19.000 -0.051 0.000 0.816 78 A HN 0.667 nan 8.150 nan 0.000 0.458 79 S N 0.937 116.656 115.700 0.032 0.000 2.453 79 S HA -0.157 4.313 4.470 0.000 0.000 0.231 79 S C 1.756 176.381 174.600 0.041 0.000 1.005 79 S CA 0.870 59.087 58.200 0.028 0.000 0.949 79 S CB -0.448 62.765 63.200 0.023 0.000 0.774 79 S HN 0.740 nan 8.310 nan 0.000 0.510 80 R N 1.598 122.136 120.500 0.063 0.000 2.313 80 R HA 0.344 4.684 4.340 0.000 0.000 0.199 80 R C 0.877 177.221 176.300 0.073 0.000 0.958 80 R CA 0.125 56.264 56.100 0.065 0.000 1.047 80 R CB -0.792 29.552 30.300 0.073 0.000 0.955 80 R HN 0.667 nan 8.270 nan 0.000 0.481 81 I N 0.000 120.620 120.570 0.083 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.352 61.300 0.086 0.000 0.000 81 I CB 0.000 38.090 38.000 0.150 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000