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 1mfq_1_B DATA FIRST_RESID 14 DATA SEQUENCE RFICIYPAYL NNKKTIAEGR RIPISKAVEN PTATEIQDVC SAVGLNVFLE DATA SEQUENCE KNKMYSREWN RDVQYRGRVR VQLKQEDGSL CLVQFPSRKS VMLYAAEMIP DATA SEQUENCE KLKTRTQ 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.480 176.300 0.300 0.000 0.893 14 R CA 0.000 56.196 56.100 0.161 0.000 0.921 14 R CB 0.000 30.390 30.300 0.151 0.000 0.687 15 F N 2.513 122.499 119.950 0.060 0.000 2.587 15 F HA 0.196 4.723 4.527 -0.000 0.000 0.319 15 F C 1.495 177.280 175.800 -0.026 0.000 1.253 15 F CA -0.418 57.595 58.000 0.021 0.000 1.345 15 F CB 0.149 39.169 39.000 0.033 0.000 1.172 15 F HN 0.060 nan 8.300 nan 0.000 0.588 16 I N -1.128 119.506 120.570 0.106 0.000 3.076 16 I HA 0.556 4.726 4.170 -0.000 0.000 0.313 16 I C -1.081 175.015 176.117 -0.036 0.000 1.053 16 I CA -0.782 60.531 61.300 0.022 0.000 1.048 16 I CB 1.683 39.667 38.000 -0.026 0.000 1.264 16 I HN 0.232 nan 8.210 nan 0.000 0.498 17 C N 3.931 123.210 119.300 -0.035 0.000 2.329 17 C HA 0.657 5.117 4.460 -0.000 0.000 0.329 17 C C -0.149 174.833 174.990 -0.013 0.000 1.275 17 C CA -0.451 58.497 59.018 -0.117 0.000 1.726 17 C CB 0.407 28.070 27.740 -0.130 0.000 2.291 17 C HN 0.456 nan 8.230 nan 0.000 0.514 18 I N 3.553 124.029 120.570 -0.156 0.000 2.493 18 I HA 0.286 4.456 4.170 -0.000 0.000 0.279 18 I C -0.742 175.191 176.117 -0.307 0.000 1.045 18 I CA -0.383 60.922 61.300 0.007 0.000 1.106 18 I CB 0.473 38.453 38.000 -0.033 0.000 1.216 18 I HN 0.664 nan 8.210 nan 0.000 0.459 19 Y N 6.991 126.895 120.300 -0.660 0.000 2.334 19 Y HA 0.281 4.831 4.550 -0.000 0.000 0.328 19 Y C -1.307 174.200 175.900 -0.655 0.000 1.130 19 Y CA -1.534 56.074 58.100 -0.819 0.000 1.163 19 Y CB 0.905 38.552 38.460 -1.355 0.000 1.207 19 Y HN 0.386 nan 8.280 nan 0.000 0.471 20 P HA -0.264 nan 4.420 nan 0.000 0.218 20 P C 1.147 178.289 177.300 -0.263 0.000 1.146 20 P CA 2.196 65.161 63.100 -0.225 0.000 0.813 20 P CB 0.189 31.756 31.700 -0.222 0.000 0.778 21 A N -1.330 121.251 122.820 -0.398 0.000 1.948 21 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 21 A C 1.838 179.334 177.584 -0.147 0.000 1.177 21 A CA 1.532 53.372 52.037 -0.329 0.000 0.636 21 A CB -1.897 16.812 19.000 -0.485 0.000 0.815 21 A HN 0.120 nan 8.150 nan 0.000 0.449 22 Y N -0.168 119.999 120.300 -0.223 0.000 2.193 22 Y HA -0.123 4.427 4.550 -0.000 0.000 0.285 22 Y C 1.684 177.530 175.900 -0.090 0.000 1.166 22 Y CA 0.859 58.878 58.100 -0.136 0.000 1.181 22 Y CB -0.649 37.745 38.460 -0.110 0.000 0.976 22 Y HN 0.246 nan 8.280 nan 0.000 0.520 23 L N -0.116 121.146 121.223 0.064 0.000 2.928 23 L HA 0.217 4.557 4.340 -0.000 0.000 0.246 23 L C -0.068 176.785 176.870 -0.029 0.000 1.239 23 L CA -0.211 54.635 54.840 0.010 0.000 1.035 23 L CB -0.362 41.691 42.059 -0.011 0.000 1.360 23 L HN -0.052 nan 8.230 nan 0.000 0.529 24 N N 1.166 119.845 118.700 -0.035 0.000 2.437 24 N HA 0.065 4.805 4.740 -0.000 0.000 0.259 24 N C 0.970 176.475 175.510 -0.008 0.000 0.983 24 N CA -0.337 52.682 53.050 -0.051 0.000 0.937 24 N CB 0.832 39.259 38.487 -0.100 0.000 1.122 24 N HN 0.107 nan 8.380 nan 0.000 0.499 25 N N 3.198 121.896 118.700 -0.004 0.000 2.550 25 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 25 N C 0.198 175.728 175.510 0.034 0.000 1.110 25 N CA 1.055 54.114 53.050 0.015 0.000 0.912 25 N CB 0.147 38.640 38.487 0.009 0.000 0.968 25 N HN 0.386 nan 8.380 nan 0.000 0.448 26 K N 0.016 120.441 120.400 0.041 0.000 2.404 26 K HA 0.164 4.484 4.320 -0.000 0.000 0.194 26 K C -0.097 176.572 176.600 0.115 0.000 1.023 26 K CA 0.173 56.508 56.287 0.079 0.000 1.094 26 K CB 0.550 33.108 32.500 0.097 0.000 0.841 26 K HN 0.346 nan 8.250 nan 0.000 0.523 27 K N 1.210 121.668 120.400 0.097 0.000 2.156 27 K HA 0.181 4.501 4.320 -0.000 0.000 0.254 27 K C 0.388 177.057 176.600 0.115 0.000 0.950 27 K CA -0.373 55.996 56.287 0.137 0.000 0.849 27 K CB 1.614 34.183 32.500 0.115 0.000 1.100 27 K HN -0.002 nan 8.250 nan 0.000 0.434 28 T N -0.991 113.642 114.554 0.133 0.000 2.793 28 T HA 0.160 4.510 4.350 -0.000 0.000 0.299 28 T C 1.563 176.324 174.700 0.101 0.000 1.038 28 T CA -0.709 61.450 62.100 0.099 0.000 0.948 28 T CB 0.390 69.311 68.868 0.088 0.000 1.231 28 T HN 0.217 nan 8.240 nan 0.000 0.538 29 I N 1.154 121.773 120.570 0.081 0.000 2.090 29 I HA -0.070 4.100 4.170 -0.000 0.000 0.236 29 I C 3.089 179.269 176.117 0.105 0.000 1.064 29 I CA 1.835 63.184 61.300 0.081 0.000 1.324 29 I CB -2.010 36.026 38.000 0.059 0.000 1.044 29 I HN 0.879 nan 8.210 nan 0.000 0.399 30 A N -0.139 122.739 122.820 0.096 0.000 2.139 30 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 30 A C 2.073 179.747 177.584 0.149 0.000 1.159 30 A CA 1.541 53.641 52.037 0.105 0.000 0.662 30 A CB -0.738 18.308 19.000 0.077 0.000 0.796 30 A HN 0.564 nan 8.150 nan 0.000 0.463 31 E N -2.034 118.274 120.200 0.180 0.000 2.502 31 E HA 0.251 4.601 4.350 -0.000 0.000 0.194 31 E C 1.096 177.857 176.600 0.269 0.000 1.062 31 E CA 0.342 56.895 56.400 0.255 0.000 0.867 31 E CB 0.001 29.884 29.700 0.305 0.000 0.888 31 E HN 0.736 nan 8.360 nan 0.000 0.510 32 G N 1.836 110.781 108.800 0.241 0.000 2.183 32 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.168 32 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.168 32 G C 0.158 175.171 174.900 0.188 0.000 1.008 32 G CA -0.348 44.919 45.100 0.277 0.000 0.677 32 G HN 0.159 nan 8.290 nan 0.000 0.498 33 R N 0.510 121.092 120.500 0.135 0.000 2.491 33 R HA 0.539 4.879 4.340 -0.000 0.000 0.283 33 R C 1.300 177.646 176.300 0.076 0.000 1.072 33 R CA -0.322 55.837 56.100 0.098 0.000 1.048 33 R CB 0.268 30.610 30.300 0.069 0.000 0.983 33 R HN 0.122 nan 8.270 nan 0.000 0.450 34 R N 4.035 124.561 120.500 0.043 0.000 2.373 34 R HA 0.190 4.530 4.340 -0.000 0.000 0.221 34 R C 0.303 176.583 176.300 -0.033 0.000 0.893 34 R CA 0.154 56.230 56.100 -0.039 0.000 1.049 34 R CB 0.313 30.494 30.300 -0.198 0.000 1.119 34 R HN 0.637 nan 8.270 nan 0.000 0.535 35 I N -1.381 119.186 120.570 -0.005 0.000 2.892 35 I HA 0.577 4.747 4.170 -0.000 0.000 0.306 35 I C -2.769 173.351 176.117 0.005 0.000 1.078 35 I CA -3.010 58.288 61.300 -0.005 0.000 1.032 35 I CB 2.041 40.038 38.000 -0.004 0.000 1.229 35 I HN -0.305 nan 8.210 nan 0.000 0.435 36 P HA 0.186 nan 4.420 nan 0.000 0.265 36 P C 0.869 178.174 177.300 0.008 0.000 1.187 36 P CA 0.056 63.160 63.100 0.007 0.000 0.766 36 P CB 0.626 32.329 31.700 0.005 0.000 0.820 37 I N 1.382 121.959 120.570 0.012 0.000 2.248 37 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 37 I C 2.143 178.264 176.117 0.006 0.000 1.107 37 I CA 2.082 63.390 61.300 0.012 0.000 1.373 37 I CB -0.773 37.236 38.000 0.016 0.000 1.055 37 I HN 0.422 nan 8.210 nan 0.000 0.418 38 S N 0.752 116.454 115.700 0.005 0.000 2.419 38 S HA -0.206 4.264 4.470 -0.000 0.000 0.235 38 S C 1.856 176.454 174.600 -0.003 0.000 1.019 38 S CA 1.201 59.402 58.200 0.001 0.000 0.982 38 S CB -0.214 62.987 63.200 0.001 0.000 0.789 38 S HN 0.338 nan 8.310 nan 0.000 0.490 39 K N 1.228 121.625 120.400 -0.004 0.000 2.367 39 K HA 0.555 4.875 4.320 -0.000 0.000 0.195 39 K C 0.952 177.544 176.600 -0.013 0.000 1.060 39 K CA 0.452 56.733 56.287 -0.009 0.000 1.022 39 K CB 0.025 32.521 32.500 -0.007 0.000 0.894 39 K HN 0.480 nan 8.250 nan 0.000 0.540 40 A N 0.363 123.179 122.820 -0.007 0.000 2.407 40 A HA 0.310 4.630 4.320 -0.000 0.000 0.257 40 A C -0.098 177.477 177.584 -0.016 0.000 1.131 40 A CA -0.034 51.998 52.037 -0.008 0.000 0.803 40 A CB 0.294 19.295 19.000 0.001 0.000 1.083 40 A HN -0.017 nan 8.150 nan 0.000 0.512 41 V N -0.905 118.996 119.914 -0.022 0.000 3.040 41 V HA 0.294 4.414 4.120 -0.000 0.000 0.312 41 V C 1.039 177.117 176.094 -0.028 0.000 1.115 41 V CA -0.054 62.229 62.300 -0.028 0.000 0.998 41 V CB 1.700 33.499 31.823 -0.041 0.000 1.042 41 V HN 1.168 nan 8.190 nan 0.000 0.433 42 E N 2.633 122.819 120.200 -0.022 0.000 1.927 42 E HA -0.181 4.169 4.350 -0.000 0.000 0.221 42 E C 0.443 177.023 176.600 -0.035 0.000 0.965 42 E CA 2.046 58.438 56.400 -0.014 0.000 0.881 42 E CB -0.012 29.683 29.700 -0.008 0.000 0.810 42 E HN 0.670 nan 8.360 nan 0.000 0.569 43 N N 1.083 119.753 118.700 -0.049 0.000 2.762 43 N HA 0.265 5.005 4.740 -0.000 0.000 0.252 43 N C -2.662 172.778 175.510 -0.118 0.000 1.269 43 N CA -1.085 51.902 53.050 -0.105 0.000 0.799 43 N CB 1.682 40.124 38.487 -0.076 0.000 1.173 43 N HN 0.241 nan 8.380 nan 0.000 0.516 44 P HA 0.033 nan 4.420 nan 0.000 0.268 44 P C -0.074 177.146 177.300 -0.134 0.000 1.205 44 P CA 0.077 63.113 63.100 -0.107 0.000 0.771 44 P CB 0.750 32.392 31.700 -0.096 0.000 0.858 45 T N -1.092 113.404 114.554 -0.097 0.000 2.823 45 T HA 0.507 4.857 4.350 -0.000 0.000 0.279 45 T C 1.415 176.067 174.700 -0.079 0.000 0.998 45 T CA -0.289 61.756 62.100 -0.092 0.000 0.994 45 T CB 1.402 70.236 68.868 -0.057 0.000 0.960 45 T HN 0.352 nan 8.240 nan 0.000 0.448 46 A N 3.531 126.301 122.820 -0.084 0.000 1.971 46 A HA -0.140 4.180 4.320 -0.000 0.000 0.222 46 A C 2.336 179.884 177.584 -0.061 0.000 1.182 46 A CA 2.747 54.735 52.037 -0.081 0.000 0.649 46 A CB -1.845 17.108 19.000 -0.077 0.000 0.818 46 A HN 0.962 nan 8.150 nan 0.000 0.458 47 T N -0.029 114.499 114.554 -0.043 0.000 2.622 47 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 47 T C 1.742 176.425 174.700 -0.028 0.000 1.047 47 T CA 1.714 63.797 62.100 -0.027 0.000 1.159 47 T CB -0.423 68.436 68.868 -0.016 0.000 0.863 47 T HN 0.712 nan 8.240 nan 0.000 0.422 48 E N 0.655 120.836 120.200 -0.031 0.000 2.097 48 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 48 E C 2.258 178.840 176.600 -0.031 0.000 1.000 48 E CA 1.099 57.481 56.400 -0.029 0.000 0.804 48 E CB -0.404 29.275 29.700 -0.035 0.000 0.740 48 E HN 0.482 nan 8.360 nan 0.000 0.454 49 I N 1.108 121.651 120.570 -0.044 0.000 2.163 49 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 49 I C 2.882 178.975 176.117 -0.040 0.000 1.085 49 I CA 1.338 62.611 61.300 -0.046 0.000 1.347 49 I CB -0.457 37.503 38.000 -0.067 0.000 1.044 49 I HN 0.220 nan 8.210 nan 0.000 0.408 50 Q N 0.909 120.682 119.800 -0.045 0.000 2.079 50 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 50 Q C 1.640 177.632 176.000 -0.014 0.000 0.974 50 Q CA 1.802 57.581 55.803 -0.039 0.000 0.840 50 Q CB -0.047 28.671 28.738 -0.032 0.000 0.898 50 Q HN 0.448 nan 8.270 nan 0.000 0.430 51 D N 0.079 120.475 120.400 -0.006 0.000 2.221 51 D HA -0.141 4.499 4.640 -0.000 0.000 0.204 51 D C 1.876 178.190 176.300 0.024 0.000 0.982 51 D CA 1.455 55.459 54.000 0.008 0.000 0.857 51 D CB 0.025 40.828 40.800 0.005 0.000 0.934 51 D HN 0.375 nan 8.370 nan 0.000 0.475 52 V N -2.156 117.777 119.914 0.032 0.000 2.878 52 V HA -0.027 4.093 4.120 -0.000 0.000 0.250 52 V C 2.302 178.476 176.094 0.134 0.000 1.075 52 V CA 0.515 62.867 62.300 0.087 0.000 1.096 52 V CB -0.532 31.334 31.823 0.073 0.000 0.724 52 V HN 0.125 nan 8.190 nan 0.000 0.467 53 C N 2.028 121.358 119.300 0.050 0.000 2.486 53 C HA -0.026 4.434 4.460 -0.000 0.000 0.279 53 C C 3.324 178.284 174.990 -0.051 0.000 1.302 53 C CA 1.488 60.486 59.018 -0.034 0.000 1.720 53 C CB -0.805 26.869 27.740 -0.110 0.000 2.030 53 C HN 0.806 nan 8.230 nan 0.000 0.490 54 S N 1.524 117.211 115.700 -0.020 0.000 2.447 54 S HA 0.007 4.477 4.470 -0.000 0.000 0.233 54 S C 1.325 175.929 174.600 0.007 0.000 1.006 54 S CA 1.162 59.357 58.200 -0.010 0.000 0.957 54 S CB -0.360 62.846 63.200 0.009 0.000 0.773 54 S HN 0.585 nan 8.310 nan 0.000 0.507 55 A N 0.533 123.370 122.820 0.028 0.000 2.988 55 A HA 0.676 4.996 4.320 -0.000 0.000 0.288 55 A C 0.722 178.342 177.584 0.059 0.000 1.385 55 A CA -0.372 51.692 52.037 0.045 0.000 1.001 55 A CB -0.231 18.803 19.000 0.058 0.000 1.071 55 A HN 0.418 nan 8.150 nan 0.000 0.608 56 V N -2.022 117.907 119.914 0.025 0.000 3.523 56 V HA 0.317 4.437 4.120 -0.000 0.000 0.273 56 V C 1.335 177.436 176.094 0.011 0.000 1.675 56 V CA 0.398 62.707 62.300 0.015 0.000 1.079 56 V CB 0.167 31.953 31.823 -0.062 0.000 0.901 56 V HN 1.141 nan 8.190 nan 0.000 0.406 57 G N 1.080 109.879 108.800 -0.002 0.000 2.148 57 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.203 57 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.203 57 G C -0.073 174.811 174.900 -0.026 0.000 0.993 57 G CA 0.009 45.107 45.100 -0.003 0.000 0.661 57 G HN 0.372 nan 8.290 nan 0.000 0.518 58 L N 0.835 122.016 121.223 -0.070 0.000 2.350 58 L HA 0.343 4.683 4.340 -0.000 0.000 0.275 58 L C 0.645 177.446 176.870 -0.115 0.000 1.099 58 L CA -0.519 54.238 54.840 -0.139 0.000 0.808 58 L CB 0.897 42.797 42.059 -0.265 0.000 1.149 58 L HN 0.185 nan 8.230 nan 0.000 0.442 59 N N 2.123 120.733 118.700 -0.149 0.000 2.408 59 N HA 0.393 5.133 4.740 -0.000 0.000 0.257 59 N C -1.116 174.313 175.510 -0.134 0.000 1.064 59 N CA -0.178 52.815 53.050 -0.095 0.000 0.952 59 N CB 1.630 40.059 38.487 -0.098 0.000 1.093 59 N HN 0.181 nan 8.380 nan 0.000 0.490 60 V N 4.126 124.071 119.914 0.051 0.000 3.077 60 V HA 0.639 4.759 4.120 -0.000 0.000 0.299 60 V C -1.775 174.473 176.094 0.257 0.000 1.276 60 V CA -0.699 61.657 62.300 0.093 0.000 0.993 60 V CB 1.625 33.403 31.823 -0.076 0.000 1.076 60 V HN 0.555 nan 8.190 nan 0.000 0.434 61 F N 4.942 124.977 119.950 0.141 0.000 2.576 61 F HA 0.852 5.379 4.527 0.000 0.000 0.313 61 F C -1.303 174.519 175.800 0.035 0.000 1.078 61 F CA -1.356 56.689 58.000 0.076 0.000 0.921 61 F CB 1.652 40.693 39.000 0.067 0.000 1.232 61 F HN 0.517 nan 8.300 nan 0.000 0.459 62 L N 2.849 124.140 121.223 0.114 0.000 2.265 62 L HA 0.403 4.743 4.340 -0.000 0.000 0.288 62 L C -0.211 176.699 176.870 0.065 0.000 1.058 62 L CA 0.040 54.886 54.840 0.010 0.000 0.809 62 L CB 0.922 42.994 42.059 0.021 0.000 1.179 62 L HN 0.796 nan 8.230 nan 0.000 0.429 63 E N 5.098 125.288 120.200 -0.018 0.000 2.201 63 E HA 0.022 4.372 4.350 -0.000 0.000 0.272 63 E C 0.627 177.238 176.600 0.018 0.000 1.228 63 E CA -0.277 56.144 56.400 0.036 0.000 1.305 63 E CB 0.414 30.116 29.700 0.004 0.000 1.381 63 E HN 0.536 nan 8.360 nan 0.000 0.475 64 K N 1.120 121.537 120.400 0.028 0.000 2.137 64 K HA -0.291 4.029 4.320 -0.000 0.000 0.216 64 K C 0.656 177.270 176.600 0.023 0.000 1.052 64 K CA 1.744 58.043 56.287 0.021 0.000 0.939 64 K CB -0.261 32.255 32.500 0.027 0.000 0.724 64 K HN 0.230 nan 8.250 nan 0.000 0.465 65 N N 0.522 119.241 118.700 0.031 0.000 2.254 65 N HA 0.034 4.774 4.740 -0.000 0.000 0.190 65 N C -0.132 175.405 175.510 0.045 0.000 1.107 65 N CA -0.022 53.048 53.050 0.034 0.000 0.869 65 N CB 0.380 38.885 38.487 0.030 0.000 0.983 65 N HN 0.217 nan 8.380 nan 0.000 0.487 66 K N 0.981 121.413 120.400 0.053 0.000 2.380 66 K HA 0.138 4.458 4.320 -0.000 0.000 0.267 66 K C 0.243 176.911 176.600 0.114 0.000 0.990 66 K CA 0.496 56.834 56.287 0.084 0.000 0.946 66 K CB 0.788 33.341 32.500 0.089 0.000 0.937 66 K HN 0.042 nan 8.250 nan 0.000 0.491 67 M N 1.864 121.543 119.600 0.131 0.000 2.327 67 M HA 0.142 4.622 4.480 -0.000 0.000 0.298 67 M C -0.883 175.466 176.300 0.081 0.000 1.065 67 M CA -1.013 54.348 55.300 0.102 0.000 0.916 67 M CB 1.641 34.261 32.600 0.033 0.000 1.630 67 M HN 0.364 nan 8.290 nan 0.000 0.442 68 Y N 1.714 121.901 120.300 -0.189 0.000 2.544 68 Y HA 0.082 4.632 4.550 -0.000 0.000 0.330 68 Y C 1.097 176.787 175.900 -0.349 0.000 1.136 68 Y CA 0.603 58.339 58.100 -0.606 0.000 1.417 68 Y CB 0.926 38.907 38.460 -0.798 0.000 1.229 68 Y HN 0.818 nan 8.280 nan 0.000 0.532 69 S N 4.875 120.107 115.700 -0.780 0.000 2.402 69 S HA -0.197 4.273 4.470 -0.000 0.000 0.233 69 S C 1.213 175.488 174.600 -0.542 0.000 1.030 69 S CA 1.575 59.451 58.200 -0.541 0.000 1.003 69 S CB -0.187 62.757 63.200 -0.426 0.000 0.813 69 S HN 0.677 nan 8.310 nan 0.000 0.477 70 R N 1.218 121.152 120.500 -0.945 0.000 3.081 70 R HA 0.217 4.557 4.340 -0.000 0.000 0.280 70 R C -0.271 175.930 176.300 -0.166 0.000 1.372 70 R CA 0.021 55.873 56.100 -0.414 0.000 1.242 70 R CB 0.083 30.210 30.300 -0.287 0.000 1.316 70 R HN 0.116 nan 8.270 nan 0.000 0.585 71 E N 0.507 120.586 120.200 -0.201 0.000 2.437 71 E HA 0.044 4.394 4.350 -0.000 0.000 0.238 71 E C 0.393 176.862 176.600 -0.219 0.000 0.969 71 E CA -0.886 55.355 56.400 -0.265 0.000 0.759 71 E CB 0.088 29.692 29.700 -0.161 0.000 1.283 71 E HN 0.321 nan 8.360 nan 0.000 0.416 72 W N 3.268 124.574 121.300 0.010 0.000 2.342 72 W HA -0.042 4.618 4.660 0.000 0.000 0.297 72 W C 0.590 177.099 176.519 -0.016 0.000 1.213 72 W CA 0.556 57.893 57.345 -0.012 0.000 1.251 72 W CB -0.731 28.720 29.460 -0.016 0.000 1.136 72 W HN 0.443 nan 8.180 nan 0.000 0.526 73 N N 0.897 119.294 118.700 -0.505 0.000 2.415 73 N HA 0.053 4.793 4.740 -0.000 0.000 0.248 73 N C 0.916 176.345 175.510 -0.135 0.000 1.271 73 N CA 0.059 52.941 53.050 -0.280 0.000 0.913 73 N CB 0.559 38.706 38.487 -0.567 0.000 1.129 73 N HN 0.168 nan 8.380 nan 0.000 0.444 74 R N 0.804 121.258 120.500 -0.076 0.000 2.531 74 R HA 0.096 4.436 4.340 -0.000 0.000 0.316 74 R C -0.150 176.140 176.300 -0.016 0.000 0.955 74 R CA -0.352 55.730 56.100 -0.030 0.000 1.120 74 R CB 0.097 30.392 30.300 -0.009 0.000 1.361 74 R HN 0.729 nan 8.270 nan 0.000 0.534 75 D N -0.089 120.289 120.400 -0.037 0.000 2.243 75 D HA -0.126 4.514 4.640 -0.000 0.000 0.237 75 D C 0.824 177.146 176.300 0.037 0.000 1.364 75 D CA 0.480 54.474 54.000 -0.010 0.000 0.927 75 D CB 1.132 41.903 40.800 -0.048 0.000 1.216 75 D HN -0.060 nan 8.370 nan 0.000 0.517 76 V N 0.483 120.425 119.914 0.047 0.000 2.403 76 V HA -0.125 3.995 4.120 -0.000 0.000 0.239 76 V C 2.456 178.594 176.094 0.073 0.000 1.041 76 V CA 1.857 64.187 62.300 0.050 0.000 1.051 76 V CB -0.410 31.432 31.823 0.032 0.000 0.704 76 V HN 0.688 nan 8.190 nan 0.000 0.472 77 Q N -1.208 118.649 119.800 0.095 0.000 2.344 77 Q HA -0.290 4.050 4.340 -0.000 0.000 0.212 77 Q C 1.546 177.604 176.000 0.096 0.000 0.991 77 Q CA 2.429 58.293 55.803 0.101 0.000 0.897 77 Q CB -0.241 28.588 28.738 0.151 0.000 0.915 77 Q HN 0.804 nan 8.270 nan 0.000 0.438 78 Y N 0.013 120.277 120.300 -0.060 0.000 2.457 78 Y HA 0.193 4.743 4.550 -0.000 0.000 0.263 78 Y C 0.695 176.545 175.900 -0.083 0.000 1.164 78 Y CA 0.020 58.064 58.100 -0.094 0.000 1.274 78 Y CB 0.589 38.967 38.460 -0.138 0.000 1.097 78 Y HN 0.139 nan 8.280 nan 0.000 0.523 79 R N -1.068 119.461 120.500 0.048 0.000 2.912 79 R HA 0.818 5.158 4.340 -0.000 0.000 0.262 79 R C -0.409 175.899 176.300 0.015 0.000 1.057 79 R CA -0.388 55.730 56.100 0.029 0.000 0.981 79 R CB 1.842 32.167 30.300 0.041 0.000 1.201 79 R HN 0.061 nan 8.270 nan 0.000 0.484 80 G N 0.347 109.167 108.800 0.034 0.000 2.440 80 G HA2 0.076 4.036 3.960 -0.000 0.000 0.684 80 G HA3 0.076 4.036 3.960 -0.000 0.000 0.684 80 G C -1.700 173.197 174.900 -0.006 0.000 1.309 80 G CA -0.502 44.605 45.100 0.012 0.000 0.931 80 G HN 0.784 nan 8.290 nan 0.000 0.612 81 R N -1.152 119.303 120.500 -0.075 0.000 2.740 81 R HA 0.767 5.107 4.340 -0.000 0.000 0.273 81 R C -1.243 174.915 176.300 -0.237 0.000 0.998 81 R CA -0.765 55.204 56.100 -0.218 0.000 0.900 81 R CB 2.288 32.413 30.300 -0.292 0.000 1.223 81 R HN 0.874 nan 8.270 nan 0.000 0.466 82 V N 3.314 123.048 119.914 -0.301 0.000 2.588 82 V HA 0.589 4.709 4.120 -0.000 0.000 0.304 82 V C -0.577 175.309 176.094 -0.346 0.000 1.042 82 V CA -0.915 61.215 62.300 -0.282 0.000 0.877 82 V CB 1.852 33.557 31.823 -0.197 0.000 0.996 82 V HN 0.698 nan 8.190 nan 0.000 0.425 83 R N 3.109 123.319 120.500 -0.484 0.000 2.393 83 R HA 0.718 5.058 4.340 -0.000 0.000 0.315 83 R C -0.970 175.196 176.300 -0.223 0.000 0.952 83 R CA -0.543 55.286 56.100 -0.450 0.000 0.842 83 R CB 2.173 31.898 30.300 -0.958 0.000 1.163 83 R HN 0.661 nan 8.270 nan 0.000 0.450 84 V N -0.151 119.638 119.914 -0.209 0.000 2.680 84 V HA 0.388 4.508 4.120 -0.000 0.000 0.309 84 V C -0.300 175.377 176.094 -0.696 0.000 1.052 84 V CA -1.079 60.979 62.300 -0.403 0.000 0.908 84 V CB 1.937 33.561 31.823 -0.331 0.000 1.001 84 V HN 0.789 nan 8.190 nan 0.000 0.431 85 Q N 3.022 122.097 119.800 -1.209 0.000 2.295 85 Q HA 0.455 4.795 4.340 -0.000 0.000 0.259 85 Q C -0.444 175.286 176.000 -0.450 0.000 0.976 85 Q CA -0.390 54.746 55.803 -1.112 0.000 0.923 85 Q CB 1.455 29.454 28.738 -1.231 0.000 1.185 85 Q HN 0.957 nan 8.270 nan 0.000 0.410 86 L N 3.053 124.124 121.223 -0.253 0.000 2.208 86 L HA 0.185 4.525 4.340 -0.000 0.000 0.196 86 L C 0.666 177.492 176.870 -0.073 0.000 1.130 86 L CA 0.459 55.220 54.840 -0.131 0.000 0.791 86 L CB -0.159 41.855 42.059 -0.074 0.000 0.969 86 L HN 0.583 nan 8.230 nan 0.000 0.468 87 K N 0.455 120.833 120.400 -0.037 0.000 2.117 87 K HA 0.248 4.568 4.320 -0.000 0.000 0.240 87 K C -0.635 175.967 176.600 0.003 0.000 1.031 87 K CA -0.314 55.969 56.287 -0.007 0.000 0.909 87 K CB 0.501 33.008 32.500 0.010 0.000 1.097 87 K HN 0.142 nan 8.250 nan 0.000 0.492 88 Q N 0.667 120.477 119.800 0.015 0.000 2.301 88 Q HA 0.071 4.411 4.340 -0.000 0.000 0.267 88 Q C 0.249 176.271 176.000 0.038 0.000 1.035 88 Q CA -0.594 55.227 55.803 0.030 0.000 0.856 88 Q CB 1.671 30.421 28.738 0.020 0.000 1.337 88 Q HN 0.484 nan 8.270 nan 0.000 0.450 89 E N 1.801 122.030 120.200 0.050 0.000 2.197 89 E HA -0.312 4.038 4.350 -0.000 0.000 0.205 89 E C 1.059 177.677 176.600 0.030 0.000 1.029 89 E CA 2.564 58.990 56.400 0.044 0.000 0.828 89 E CB -0.017 29.707 29.700 0.041 0.000 0.737 89 E HN 0.808 nan 8.360 nan 0.000 0.464 90 D N -2.832 117.583 120.400 0.024 0.000 2.149 90 D HA 0.025 4.665 4.640 -0.000 0.000 0.201 90 D C 1.542 177.852 176.300 0.016 0.000 0.972 90 D CA 1.672 55.682 54.000 0.018 0.000 0.835 90 D CB -0.111 40.697 40.800 0.014 0.000 0.966 90 D HN 0.287 nan 8.370 nan 0.000 0.476 91 G N -1.097 107.713 108.800 0.017 0.000 2.901 91 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.194 91 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.194 91 G C 0.202 175.108 174.900 0.010 0.000 1.020 91 G CA 0.023 45.131 45.100 0.014 0.000 0.787 91 G HN 0.326 nan 8.290 nan 0.000 0.477 92 S N 2.493 118.198 115.700 0.008 0.000 2.549 92 S HA 0.471 4.941 4.470 -0.000 0.000 0.286 92 S C 0.897 175.499 174.600 0.003 0.000 1.314 92 S CA -0.191 58.011 58.200 0.004 0.000 1.062 92 S CB 0.573 63.775 63.200 0.002 0.000 0.865 92 S HN 0.427 nan 8.310 nan 0.000 0.498 93 L N 2.107 123.331 121.223 0.001 0.000 2.461 93 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 93 L C 1.347 178.217 176.870 0.001 0.000 1.197 93 L CA -0.578 54.264 54.840 0.003 0.000 0.836 93 L CB -0.190 41.875 42.059 0.009 0.000 1.105 93 L HN 0.824 nan 8.230 nan 0.000 0.477 94 C N 2.290 121.588 119.300 -0.003 0.000 2.440 94 C HA 0.059 4.519 4.460 -0.000 0.000 0.278 94 C C 1.064 176.063 174.990 0.015 0.000 1.295 94 C CA 0.256 59.270 59.018 -0.007 0.000 1.738 94 C CB -0.643 27.073 27.740 -0.039 0.000 1.987 94 C HN 0.509 nan 8.230 nan 0.000 0.492 95 L N 0.665 121.919 121.223 0.051 0.000 2.457 95 L HA 0.257 4.597 4.340 -0.000 0.000 0.266 95 L C 1.111 177.978 176.870 -0.006 0.000 0.979 95 L CA -0.323 54.547 54.840 0.050 0.000 0.857 95 L CB 1.348 43.516 42.059 0.181 0.000 1.213 95 L HN 0.101 nan 8.230 nan 0.000 0.418 96 V N 0.997 120.879 119.914 -0.054 0.000 2.357 96 V HA -0.355 3.765 4.120 -0.000 0.000 0.257 96 V C 1.901 177.912 176.094 -0.138 0.000 1.082 96 V CA 2.503 64.757 62.300 -0.076 0.000 1.078 96 V CB -0.905 30.872 31.823 -0.077 0.000 0.663 96 V HN 1.083 nan 8.190 nan 0.000 0.455 97 Q N -0.846 118.783 119.800 -0.284 0.000 2.482 97 Q HA 0.136 4.476 4.340 -0.000 0.000 0.209 97 Q C 0.097 175.728 176.000 -0.615 0.000 0.961 97 Q CA 0.624 56.136 55.803 -0.485 0.000 0.945 97 Q CB -0.235 28.079 28.738 -0.706 0.000 1.012 97 Q HN 0.649 nan 8.270 nan 0.000 0.515 98 F N 0.729 120.632 119.950 -0.077 0.000 2.660 98 F HA 0.415 4.942 4.527 -0.000 0.000 0.352 98 F C -2.195 173.568 175.800 -0.063 0.000 1.257 98 F CA -2.895 55.058 58.000 -0.078 0.000 1.200 98 F CB 1.507 40.440 39.000 -0.113 0.000 1.473 98 F HN -0.076 nan 8.300 nan 0.000 0.561 99 P HA -0.030 nan 4.420 nan 0.000 0.203 99 P C 0.632 177.961 177.300 0.049 0.000 1.202 99 P CA 0.986 64.118 63.100 0.052 0.000 0.917 99 P CB 0.030 31.746 31.700 0.026 0.000 0.750 100 S N -0.444 115.282 115.700 0.043 0.000 2.625 100 S HA 0.179 4.649 4.470 -0.000 0.000 0.258 100 S C 1.313 175.920 174.600 0.011 0.000 1.256 100 S CA -0.343 57.869 58.200 0.020 0.000 0.983 100 S CB 0.089 63.297 63.200 0.013 0.000 1.032 100 S HN 0.014 nan 8.310 nan 0.000 0.572 101 R N 0.262 120.750 120.500 -0.020 0.000 2.090 101 R HA 0.115 4.455 4.340 -0.000 0.000 0.219 101 R C 2.284 178.561 176.300 -0.039 0.000 1.100 101 R CA 0.776 56.847 56.100 -0.049 0.000 0.991 101 R CB -0.508 29.746 30.300 -0.076 0.000 0.893 101 R HN 0.665 nan 8.270 nan 0.000 0.443 102 K N 1.769 122.148 120.400 -0.035 0.000 2.107 102 K HA -0.228 4.092 4.320 -0.000 0.000 0.211 102 K C 2.111 178.731 176.600 0.034 0.000 1.049 102 K CA 2.275 58.550 56.287 -0.021 0.000 0.927 102 K CB -0.261 32.229 32.500 -0.017 0.000 0.714 102 K HN 0.231 nan 8.250 nan 0.000 0.452 103 S N -0.459 115.285 115.700 0.074 0.000 2.365 103 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 103 S C 1.997 176.741 174.600 0.240 0.000 1.039 103 S CA 1.685 59.991 58.200 0.177 0.000 1.033 103 S CB -0.957 62.386 63.200 0.238 0.000 0.887 103 S HN 0.130 nan 8.310 nan 0.000 0.447 104 V N 2.336 122.302 119.914 0.088 0.000 2.323 104 V HA -0.114 4.006 4.120 -0.000 0.000 0.244 104 V C 2.702 178.820 176.094 0.041 0.000 1.041 104 V CA 1.905 64.175 62.300 -0.049 0.000 1.025 104 V CB -1.085 30.601 31.823 -0.229 0.000 0.656 104 V HN 0.428 nan 8.190 nan 0.000 0.451 105 M N -0.096 119.512 119.600 0.013 0.000 2.163 105 M HA -0.239 4.241 4.480 -0.000 0.000 0.258 105 M C 2.340 178.663 176.300 0.039 0.000 1.071 105 M CA 2.186 57.495 55.300 0.015 0.000 1.093 105 M CB -0.813 31.776 32.600 -0.017 0.000 1.285 105 M HN 0.255 nan 8.290 nan 0.000 0.420 106 L N -1.214 120.043 121.223 0.058 0.000 2.013 106 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 106 L C 2.670 179.581 176.870 0.070 0.000 1.073 106 L CA 1.779 56.653 54.840 0.058 0.000 0.753 106 L CB -1.020 41.082 42.059 0.071 0.000 0.890 106 L HN 0.294 nan 8.230 nan 0.000 0.432 107 Y N 0.578 120.927 120.300 0.082 0.000 2.207 107 Y HA -0.308 4.242 4.550 0.000 0.000 0.287 107 Y C 2.377 178.308 175.900 0.050 0.000 1.156 107 Y CA 1.389 59.559 58.100 0.117 0.000 1.182 107 Y CB -0.196 38.435 38.460 0.285 0.000 0.979 107 Y HN 0.129 nan 8.280 nan 0.000 0.521 108 A N 0.369 123.182 122.820 -0.011 0.000 1.872 108 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 108 A C 2.428 179.936 177.584 -0.127 0.000 1.187 108 A CA 1.430 53.419 52.037 -0.079 0.000 0.614 108 A CB -1.488 17.512 19.000 0.001 0.000 0.826 108 A HN 0.573 nan 8.150 nan 0.000 0.442 109 A N -0.142 122.632 122.820 -0.078 0.000 1.986 109 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 109 A C 1.905 179.428 177.584 -0.101 0.000 1.171 109 A CA 1.847 53.843 52.037 -0.069 0.000 0.640 109 A CB -0.479 18.498 19.000 -0.037 0.000 0.811 109 A HN 0.665 nan 8.150 nan 0.000 0.451 110 E N -1.298 118.809 120.200 -0.154 0.000 2.170 110 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 110 E C 1.710 178.188 176.600 -0.204 0.000 0.981 110 E CA 0.811 57.112 56.400 -0.166 0.000 0.830 110 E CB -0.096 29.502 29.700 -0.170 0.000 0.775 110 E HN 0.491 nan 8.360 nan 0.000 0.470 111 M N 0.122 119.536 119.600 -0.311 0.000 2.476 111 M HA 0.065 4.545 4.480 -0.000 0.000 0.262 111 M C 2.065 178.284 176.300 -0.135 0.000 1.111 111 M CA 0.734 55.880 55.300 -0.257 0.000 1.127 111 M CB -0.328 32.038 32.600 -0.391 0.000 1.376 111 M HN 0.118 nan 8.290 nan 0.000 0.465 112 I N 0.910 121.411 120.570 -0.116 0.000 2.252 112 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 112 I C -0.662 175.423 176.117 -0.054 0.000 1.102 112 I CA 1.192 62.450 61.300 -0.071 0.000 1.385 112 I CB -1.772 36.189 38.000 -0.064 0.000 1.064 112 I HN 0.122 nan 8.210 nan 0.000 0.414 113 P HA -0.090 nan 4.420 nan 0.000 0.250 113 P C 0.729 178.007 177.300 -0.035 0.000 1.239 113 P CA 1.200 64.275 63.100 -0.040 0.000 0.756 113 P CB -0.115 31.561 31.700 -0.040 0.000 1.013 114 K N -1.657 118.719 120.400 -0.040 0.000 2.435 114 K HA 0.178 4.498 4.320 -0.000 0.000 0.199 114 K C 0.476 177.063 176.600 -0.020 0.000 1.153 114 K CA -0.207 56.062 56.287 -0.030 0.000 0.974 114 K CB 0.177 32.656 32.500 -0.036 0.000 0.997 114 K HN 0.093 nan 8.250 nan 0.000 0.547 115 L N 4.089 125.299 121.223 -0.022 0.000 2.640 115 L HA -0.123 4.217 4.340 -0.000 0.000 0.280 115 L C 1.728 178.593 176.870 -0.009 0.000 1.229 115 L CA -0.264 54.568 54.840 -0.013 0.000 0.919 115 L CB 0.308 42.358 42.059 -0.015 0.000 1.168 115 L HN 0.208 nan 8.230 nan 0.000 0.496 116 K N 2.012 122.410 120.400 -0.004 0.000 2.077 116 K HA -0.285 4.035 4.320 -0.000 0.000 0.213 116 K C 1.580 178.178 176.600 -0.002 0.000 1.051 116 K CA 2.416 58.702 56.287 -0.002 0.000 0.929 116 K CB -1.692 30.809 32.500 0.001 0.000 0.715 116 K HN 0.773 nan 8.250 nan 0.000 0.451 117 T N -1.594 112.959 114.554 -0.002 0.000 2.996 117 T HA -0.068 4.282 4.350 -0.000 0.000 0.271 117 T C 1.841 176.539 174.700 -0.004 0.000 1.126 117 T CA 0.927 63.026 62.100 -0.002 0.000 1.103 117 T CB -0.044 68.823 68.868 -0.002 0.000 0.870 117 T HN 0.350 nan 8.240 nan 0.000 0.528 118 R N 0.194 120.690 120.500 -0.007 0.000 2.250 118 R HA 0.112 4.452 4.340 -0.000 0.000 0.194 118 R C 2.801 179.098 176.300 -0.006 0.000 0.927 118 R CA 1.193 57.288 56.100 -0.008 0.000 1.052 118 R CB -0.182 30.110 30.300 -0.014 0.000 1.055 118 R HN 0.672 nan 8.270 nan 0.000 0.537 119 T N -0.915 113.636 114.554 -0.006 0.000 3.023 119 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 119 T C 1.103 175.802 174.700 -0.002 0.000 1.093 119 T CA 0.023 62.120 62.100 -0.005 0.000 1.129 119 T CB 0.114 68.979 68.868 -0.005 0.000 0.899 119 T HN -0.078 nan 8.240 nan 0.000 0.491 120 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 120 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481