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 2j37_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 2.515 122.501 119.950 0.060 0.000 2.579 15 F HA 0.195 4.722 4.527 -0.000 0.000 0.311 15 F C 1.496 177.280 175.800 -0.026 0.000 1.272 15 F CA -0.412 57.600 58.000 0.021 0.000 1.335 15 F CB 0.147 39.167 39.000 0.033 0.000 1.191 15 F HN 0.060 nan 8.300 nan 0.000 0.575 16 I N -1.132 119.502 120.570 0.106 0.000 3.076 16 I HA 0.557 4.727 4.170 -0.000 0.000 0.313 16 I C -1.082 175.014 176.117 -0.036 0.000 1.053 16 I CA -0.782 60.531 61.300 0.022 0.000 1.048 16 I CB 1.686 39.670 38.000 -0.026 0.000 1.264 16 I HN 0.232 nan 8.210 nan 0.000 0.498 17 C N 3.926 123.205 119.300 -0.035 0.000 2.329 17 C HA 0.657 5.117 4.460 -0.000 0.000 0.329 17 C C -0.150 174.832 174.990 -0.013 0.000 1.275 17 C CA -0.451 58.496 59.018 -0.118 0.000 1.726 17 C CB 0.410 28.072 27.740 -0.130 0.000 2.291 17 C HN 0.456 nan 8.230 nan 0.000 0.514 18 I N 3.556 124.032 120.570 -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 -0.381 60.923 61.300 0.007 0.000 1.106 18 I CB 0.467 38.447 38.000 -0.033 0.000 1.216 18 I HN 0.664 nan 8.210 nan 0.000 0.459 19 Y N 6.985 126.889 120.300 -0.661 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 -0.656 0.000 1.130 19 Y CA -1.534 56.075 58.100 -0.819 0.000 1.163 19 Y CB 0.907 38.555 38.460 -1.355 0.000 1.207 19 Y HN 0.386 nan 8.280 nan 0.000 0.471 20 P HA -0.265 nan 4.420 nan 0.000 0.218 20 P C 1.146 178.288 177.300 -0.263 0.000 1.146 20 P CA 2.197 65.162 63.100 -0.225 0.000 0.813 20 P CB 0.190 31.756 31.700 -0.222 0.000 0.778 21 A N -1.333 121.248 122.820 -0.398 0.000 1.948 21 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 21 A C 1.838 179.333 177.584 -0.147 0.000 1.177 21 A CA 1.531 53.370 52.037 -0.329 0.000 0.636 21 A CB -1.896 16.812 19.000 -0.486 0.000 0.815 21 A HN 0.120 nan 8.150 nan 0.000 0.449 22 Y N -0.164 120.002 120.300 -0.223 0.000 2.193 22 Y HA -0.124 4.426 4.550 0.000 0.000 0.285 22 Y C 1.686 177.532 175.900 -0.090 0.000 1.166 22 Y CA 0.862 58.881 58.100 -0.136 0.000 1.181 22 Y CB -0.651 37.743 38.460 -0.110 0.000 0.976 22 Y HN 0.246 nan 8.280 nan 0.000 0.520 23 L N -0.121 121.141 121.223 0.064 0.000 2.928 23 L HA 0.217 4.557 4.340 -0.000 0.000 0.246 23 L C -0.067 176.786 176.870 -0.029 0.000 1.239 23 L CA -0.210 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 1.168 119.847 118.700 -0.035 0.000 2.437 24 N HA 0.065 4.805 4.740 -0.000 0.000 0.259 24 N C 0.968 176.473 175.510 -0.008 0.000 0.983 24 N CA -0.338 52.682 53.050 -0.051 0.000 0.937 24 N CB 0.831 39.258 38.487 -0.100 0.000 1.122 24 N HN 0.106 nan 8.380 nan 0.000 0.499 25 N N 3.194 121.892 118.700 -0.004 0.000 2.550 25 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 25 N C 0.197 175.727 175.510 0.034 0.000 1.110 25 N CA 1.053 54.112 53.050 0.015 0.000 0.912 25 N CB 0.148 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 0.018 120.442 120.400 0.041 0.000 2.404 26 K HA 0.165 4.485 4.320 -0.000 0.000 0.194 26 K C -0.098 176.571 176.600 0.115 0.000 1.023 26 K CA 0.172 56.507 56.287 0.079 0.000 1.094 26 K CB 0.552 33.110 32.500 0.097 0.000 0.841 26 K HN 0.346 nan 8.250 nan 0.000 0.523 27 K N 1.211 121.669 120.400 0.097 0.000 2.156 27 K HA 0.181 4.501 4.320 -0.000 0.000 0.254 27 K C 0.388 177.058 176.600 0.115 0.000 0.950 27 K CA -0.373 55.996 56.287 0.137 0.000 0.849 27 K CB 1.613 34.182 32.500 0.115 0.000 1.100 27 K HN -0.002 nan 8.250 nan 0.000 0.434 28 T N -0.992 113.642 114.554 0.133 0.000 2.793 28 T HA 0.160 4.510 4.350 -0.000 0.000 0.299 28 T C 1.564 176.324 174.700 0.101 0.000 1.038 28 T CA -0.710 61.450 62.100 0.099 0.000 0.948 28 T CB 0.391 69.312 68.868 0.088 0.000 1.231 28 T HN 0.217 nan 8.240 nan 0.000 0.538 29 I N 1.156 121.774 120.570 0.081 0.000 2.090 29 I HA -0.071 4.099 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 1.838 63.187 61.300 0.081 0.000 1.324 29 I CB -2.010 36.025 38.000 0.059 0.000 1.044 29 I HN 0.879 nan 8.210 nan 0.000 0.399 30 A N -0.140 122.738 122.820 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 1.543 53.642 52.037 0.105 0.000 0.662 30 A CB -0.739 18.307 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 0.252 4.602 4.350 -0.000 0.000 0.194 31 E C 1.094 177.855 176.600 0.269 0.000 1.062 31 E CA 0.341 56.894 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 1.838 110.783 108.800 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 -0.349 44.917 45.100 0.277 0.000 0.677 32 G HN 0.159 nan 8.290 nan 0.000 0.498 33 R N 0.509 121.091 120.500 0.135 0.000 2.491 33 R HA 0.538 4.878 4.340 -0.000 0.000 0.283 33 R C 1.301 177.646 176.300 0.076 0.000 1.072 33 R CA -0.321 55.838 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 4.036 124.562 120.500 0.043 0.000 2.419 34 R HA 0.190 4.530 4.340 -0.000 0.000 0.235 34 R C 0.303 176.584 176.300 -0.033 0.000 0.899 34 R CA 0.154 56.230 56.100 -0.039 0.000 1.048 34 R CB 0.313 30.495 30.300 -0.198 0.000 1.182 34 R HN 0.637 nan 8.270 nan 0.000 0.544 35 I N -1.381 119.185 120.570 -0.005 0.000 2.892 35 I HA 0.577 4.747 4.170 -0.000 0.000 0.306 35 I C -2.770 173.350 176.117 0.005 0.000 1.078 35 I CA -3.009 58.289 61.300 -0.005 0.000 1.032 35 I CB 2.045 40.043 38.000 -0.004 0.000 1.229 35 I HN -0.305 nan 8.210 nan 0.000 0.435 36 P HA 0.188 nan 4.420 nan 0.000 0.265 36 P C 0.870 178.175 177.300 0.008 0.000 1.187 36 P CA 0.054 63.158 63.100 0.007 0.000 0.766 36 P CB 0.627 32.330 31.700 0.005 0.000 0.820 37 I N 1.384 121.961 120.570 0.012 0.000 2.248 37 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 37 I C 2.143 178.263 176.117 0.006 0.000 1.107 37 I CA 2.086 63.394 61.300 0.012 0.000 1.373 37 I CB -0.774 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 0.748 116.451 115.700 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 1.199 59.399 58.200 0.001 0.000 0.982 38 S CB -0.213 62.988 63.200 0.001 0.000 0.789 38 S HN 0.338 nan 8.310 nan 0.000 0.490 39 K N 1.231 121.628 120.400 -0.004 0.000 2.367 39 K HA 0.555 4.875 4.320 -0.000 0.000 0.195 39 K C 0.952 177.545 176.600 -0.013 0.000 1.060 39 K CA 0.452 56.733 56.287 -0.009 0.000 1.022 39 K CB 0.022 32.518 32.500 -0.007 0.000 0.894 39 K HN 0.480 nan 8.250 nan 0.000 0.540 40 A N 0.365 123.181 122.820 -0.007 0.000 2.407 40 A HA 0.309 4.629 4.320 -0.000 0.000 0.257 40 A C -0.096 177.478 177.584 -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 -0.902 118.999 119.914 -0.022 0.000 3.040 41 V HA 0.294 4.414 4.120 -0.000 0.000 0.312 41 V C 1.041 177.119 176.094 -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 33.498 31.823 -0.041 0.000 1.042 41 V HN 1.168 nan 8.190 nan 0.000 0.433 42 E N 2.626 122.813 120.200 -0.022 0.000 1.927 42 E HA -0.181 4.169 4.350 -0.000 0.000 0.221 42 E C 0.444 177.023 176.600 -0.035 0.000 0.965 42 E CA 2.045 58.436 56.400 -0.014 0.000 0.881 42 E CB -0.013 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 1.084 119.755 118.700 -0.049 0.000 2.762 43 N HA 0.265 5.005 4.740 -0.000 0.000 0.252 43 N C -2.661 172.778 175.510 -0.118 0.000 1.269 43 N CA -1.085 51.902 53.050 -0.105 0.000 0.799 43 N CB 1.680 40.121 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 -0.073 177.146 177.300 -0.134 0.000 1.205 44 P CA 0.079 63.114 63.100 -0.107 0.000 0.771 44 P CB 0.748 32.390 31.700 -0.096 0.000 0.858 45 T N -1.083 113.413 114.554 -0.097 0.000 2.823 45 T HA 0.507 4.857 4.350 -0.000 0.000 0.279 45 T C 1.416 176.068 174.700 -0.079 0.000 0.998 45 T CA -0.288 61.757 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 3.536 126.305 122.820 -0.084 0.000 1.971 46 A HA -0.141 4.179 4.320 -0.000 0.000 0.222 46 A C 2.336 179.884 177.584 -0.060 0.000 1.182 46 A CA 2.749 54.737 52.037 -0.081 0.000 0.649 46 A CB -1.846 17.107 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 1.741 176.425 174.700 -0.028 0.000 1.047 47 T CA 1.714 63.797 62.100 -0.027 0.000 1.159 47 T CB -0.424 68.434 68.868 -0.016 0.000 0.863 47 T HN 0.712 nan 8.240 nan 0.000 0.422 48 E N 0.656 120.837 120.200 -0.031 0.000 2.097 48 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 48 E C 2.259 178.840 176.600 -0.031 0.000 1.000 48 E CA 1.101 57.483 56.400 -0.029 0.000 0.804 48 E CB -0.405 29.273 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 1.342 62.614 61.300 -0.046 0.000 1.347 49 I CB -0.458 37.502 38.000 -0.067 0.000 1.044 49 I HN 0.220 nan 8.210 nan 0.000 0.408 50 Q N 0.906 120.679 119.800 -0.045 0.000 2.079 50 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 50 Q C 1.639 177.631 176.000 -0.014 0.000 0.974 50 Q CA 1.799 57.579 55.803 -0.039 0.000 0.840 50 Q CB -0.047 28.672 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 1.453 55.458 54.000 0.008 0.000 0.857 51 D CB 0.027 40.830 40.800 0.005 0.000 0.934 51 D HN 0.375 nan 8.370 nan 0.000 0.475 52 V N -2.157 117.776 119.914 0.032 0.000 2.878 52 V HA -0.027 4.093 4.120 -0.000 0.000 0.250 52 V C 2.301 178.476 176.094 0.134 0.000 1.075 52 V CA 0.513 62.865 62.300 0.087 0.000 1.096 52 V CB -0.531 31.335 31.823 0.073 0.000 0.724 52 V HN 0.125 nan 8.190 nan 0.000 0.467 53 C N 2.029 121.359 119.300 0.050 0.000 2.486 53 C HA -0.025 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 1.489 60.486 59.018 -0.034 0.000 1.720 53 C CB -0.806 26.868 27.740 -0.110 0.000 2.030 53 C HN 0.806 nan 8.230 nan 0.000 0.490 54 S N 1.522 117.210 115.700 -0.020 0.000 2.447 54 S HA 0.007 4.477 4.470 -0.000 0.000 0.233 54 S C 1.326 175.930 174.600 0.007 0.000 1.006 54 S CA 1.162 59.356 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 0.724 178.344 177.584 0.059 0.000 1.385 55 A CA -0.371 51.693 52.037 0.045 0.000 1.001 55 A CB -0.233 18.802 19.000 0.058 0.000 1.071 55 A HN 0.418 nan 8.150 nan 0.000 0.608 56 V N -2.027 117.902 119.914 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 0.399 62.708 62.300 0.015 0.000 1.079 56 V CB 0.168 31.954 31.823 -0.062 0.000 0.901 56 V HN 1.139 nan 8.190 nan 0.000 0.406 57 G N 1.079 109.878 108.800 -0.002 0.000 2.148 57 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.203 57 G HA3 -0.169 3.791 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 0.008 45.106 45.100 -0.003 0.000 0.661 57 G HN 0.372 nan 8.290 nan 0.000 0.518 58 L N 0.834 122.015 121.223 -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 54.237 54.840 -0.139 0.000 0.808 58 L CB 0.899 42.798 42.059 -0.265 0.000 1.149 58 L HN 0.185 nan 8.230 nan 0.000 0.442 59 N N 2.115 120.725 118.700 -0.149 0.000 2.408 59 N HA 0.395 5.135 4.740 -0.000 0.000 0.257 59 N C -1.117 174.312 175.510 -0.134 0.000 1.064 59 N CA -0.178 52.815 53.050 -0.095 0.000 0.952 59 N CB 1.635 40.063 38.487 -0.098 0.000 1.093 59 N HN 0.181 nan 8.380 nan 0.000 0.490 60 V N 4.119 124.064 119.914 0.051 0.000 3.077 60 V HA 0.640 4.760 4.120 -0.000 0.000 0.299 60 V C -1.777 174.471 176.094 0.257 0.000 1.276 60 V CA -0.698 61.657 62.300 0.093 0.000 0.993 60 V CB 1.627 33.405 31.823 -0.076 0.000 1.076 60 V HN 0.555 nan 8.190 nan 0.000 0.434 61 F N 4.931 124.966 119.950 0.141 0.000 2.576 61 F HA 0.852 5.379 4.527 -0.000 0.000 0.313 61 F C -1.304 174.517 175.800 0.035 0.000 1.078 61 F CA -1.356 56.690 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 2.847 124.139 121.223 0.114 0.000 2.265 62 L HA 0.404 4.744 4.340 -0.000 0.000 0.288 62 L C -0.212 176.697 176.870 0.065 0.000 1.058 62 L CA 0.039 54.886 54.840 0.010 0.000 0.809 62 L CB 0.924 42.996 42.059 0.021 0.000 1.179 62 L HN 0.796 nan 8.230 nan 0.000 0.429 63 E N 5.098 125.287 120.200 -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 -0.278 56.144 56.400 0.036 0.000 1.305 63 E CB 0.415 30.117 29.700 0.004 0.000 1.381 63 E HN 0.536 nan 8.360 nan 0.000 0.475 64 K N 1.121 121.538 120.400 0.028 0.000 2.137 64 K HA -0.290 4.030 4.320 -0.000 0.000 0.216 64 K C 0.654 177.269 176.600 0.024 0.000 1.052 64 K CA 1.743 58.043 56.287 0.021 0.000 0.939 64 K CB -0.260 32.256 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 0.032 0.000 2.254 65 N HA 0.034 4.774 4.740 -0.000 0.000 0.190 65 N C -0.134 175.403 175.510 0.045 0.000 1.107 65 N CA -0.024 53.047 53.050 0.034 0.000 0.869 65 N CB 0.381 38.886 38.487 0.030 0.000 0.983 65 N HN 0.216 nan 8.380 nan 0.000 0.487 66 K N 0.979 121.411 120.400 0.053 0.000 2.380 66 K HA 0.139 4.459 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 0.495 56.833 56.287 0.085 0.000 0.946 66 K CB 0.790 33.343 32.500 0.089 0.000 0.937 66 K HN 0.042 nan 8.250 nan 0.000 0.491 67 M N 1.865 121.543 119.600 0.131 0.000 2.327 67 M HA 0.142 4.622 4.480 -0.000 0.000 0.298 67 M C -0.883 175.465 176.300 0.081 0.000 1.065 67 M CA -1.013 54.348 55.300 0.102 0.000 0.916 67 M CB 1.640 34.260 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 1.098 176.788 175.900 -0.349 0.000 1.136 68 Y CA 0.603 58.340 58.100 -0.606 0.000 1.417 68 Y CB 0.927 38.908 38.460 -0.799 0.000 1.229 68 Y HN 0.818 nan 8.280 nan 0.000 0.532 69 S N 4.874 120.105 115.700 -0.781 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 62.758 63.200 -0.426 0.000 0.813 69 S HN 0.677 nan 8.310 nan 0.000 0.477 70 R N 1.218 121.151 120.500 -0.945 0.000 3.081 70 R HA 0.217 4.557 4.340 -0.000 0.000 0.280 70 R C -0.271 175.929 176.300 -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 30.211 30.300 -0.287 0.000 1.316 70 R HN 0.115 nan 8.270 nan 0.000 0.585 71 E N 0.506 120.586 120.200 -0.201 0.000 2.437 71 E HA 0.044 4.394 4.350 -0.000 0.000 0.238 71 E C 0.392 176.860 176.600 -0.219 0.000 0.969 71 E CA -0.885 55.356 56.400 -0.265 0.000 0.759 71 E CB 0.088 29.692 29.700 -0.160 0.000 1.283 71 E HN 0.321 nan 8.360 nan 0.000 0.416 72 W N 3.267 124.573 121.300 0.010 0.000 2.350 72 W HA -0.040 4.620 4.660 -0.000 0.000 0.289 72 W C 0.590 177.099 176.519 -0.016 0.000 1.215 72 W CA 0.553 57.890 57.345 -0.012 0.000 1.236 72 W CB -0.730 28.720 29.460 -0.016 0.000 1.130 72 W HN 0.443 nan 8.180 nan 0.000 0.541 73 N N 0.897 119.294 118.700 -0.506 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 0.060 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 0.799 121.253 120.500 -0.077 0.000 2.531 74 R HA 0.097 4.437 4.340 -0.000 0.000 0.316 74 R C -0.151 176.140 176.300 -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 -0.127 4.513 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 0.482 54.476 54.000 -0.010 0.000 0.927 75 D CB 1.130 41.901 40.800 -0.048 0.000 1.216 75 D HN -0.060 nan 8.370 nan 0.000 0.517 76 V N 0.482 120.424 119.914 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 31.433 31.823 0.032 0.000 0.704 76 V HN 0.688 nan 8.190 nan 0.000 0.472 77 Q N -1.209 118.648 119.800 0.095 0.000 2.344 77 Q HA -0.290 4.050 4.340 -0.000 0.000 0.212 77 Q C 1.547 177.604 176.000 0.096 0.000 0.991 77 Q CA 2.427 58.291 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 0.017 120.281 120.300 -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 0.021 58.065 58.100 -0.094 0.000 1.274 78 Y CB 0.589 38.966 38.460 -0.137 0.000 1.097 78 Y HN 0.139 nan 8.280 nan 0.000 0.523 79 R N -1.069 119.460 120.500 0.048 0.000 2.912 79 R HA 0.818 5.157 4.340 -0.000 0.000 0.262 79 R C -0.409 175.900 176.300 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 32.166 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 -1.154 119.301 120.500 -0.074 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 -0.217 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 3.316 123.049 119.914 -0.301 0.000 2.588 82 V HA 0.590 4.710 4.120 -0.000 0.000 0.304 82 V C -0.576 175.310 176.094 -0.346 0.000 1.042 82 V CA -0.915 61.216 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 3.110 123.320 120.500 -0.484 0.000 2.393 83 R HA 0.718 5.058 4.340 -0.000 0.000 0.315 83 R C -0.971 175.195 176.300 -0.223 0.000 0.952 83 R CA -0.543 55.287 56.100 -0.450 0.000 0.842 83 R CB 2.172 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 -0.151 119.637 119.914 -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 2.307 85 Q HA 0.454 4.794 4.340 -0.000 0.000 0.259 85 Q C -0.443 175.287 176.000 -0.450 0.000 0.998 85 Q CA -0.390 54.745 55.803 -1.112 0.000 0.923 85 Q CB 1.453 29.452 28.738 -1.232 0.000 1.196 85 Q HN 0.956 nan 8.270 nan 0.000 0.416 86 L N 3.053 124.124 121.223 -0.253 0.000 2.208 86 L HA 0.184 4.524 4.340 -0.000 0.000 0.196 86 L C 0.668 177.494 176.870 -0.073 0.000 1.130 86 L CA 0.462 55.223 54.840 -0.131 0.000 0.791 86 L CB -0.160 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 0.454 120.832 120.400 -0.037 0.000 2.117 87 K HA 0.248 4.568 4.320 -0.000 0.000 0.240 87 K C -0.634 175.968 176.600 0.003 0.000 1.031 87 K CA -0.314 55.969 56.287 -0.007 0.000 0.909 87 K CB 0.500 33.006 32.500 0.010 0.000 1.097 87 K HN 0.142 nan 8.250 nan 0.000 0.492 88 Q N 0.668 120.477 119.800 0.015 0.000 2.301 88 Q HA 0.071 4.411 4.340 -0.000 0.000 0.267 88 Q C 0.248 176.271 176.000 0.038 0.000 1.035 88 Q CA -0.594 55.227 55.803 0.030 0.000 0.856 88 Q CB 1.672 30.422 28.738 0.020 0.000 1.337 88 Q HN 0.485 nan 8.270 nan 0.000 0.450 89 E N 1.804 122.034 120.200 0.050 0.000 2.197 89 E HA -0.313 4.037 4.350 -0.000 0.000 0.205 89 E C 1.060 177.678 176.600 0.030 0.000 1.029 89 E CA 2.566 58.992 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 0.809 nan 8.360 nan 0.000 0.464 90 D N -2.831 117.583 120.400 0.024 0.000 2.149 90 D HA 0.024 4.664 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 1.675 55.685 54.000 0.018 0.000 0.835 90 D CB -0.112 40.696 40.800 0.014 0.000 0.966 90 D HN 0.288 nan 8.370 nan 0.000 0.476 91 G N -1.100 107.710 108.800 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 0.201 175.107 174.900 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 2.492 118.196 115.700 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 -0.193 58.009 58.200 0.004 0.000 1.062 92 S CB 0.574 63.775 63.200 0.002 0.000 0.865 92 S HN 0.426 nan 8.310 nan 0.000 0.498 93 L N 2.113 123.337 121.223 0.001 0.000 2.461 93 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 93 L C 1.347 178.218 176.870 0.001 0.000 1.197 93 L CA -0.578 54.264 54.840 0.003 0.000 0.836 93 L CB -0.191 41.874 42.059 0.009 0.000 1.105 93 L HN 0.824 nan 8.230 nan 0.000 0.477 94 C N 2.299 121.597 119.300 -0.003 0.000 2.440 94 C HA 0.057 4.517 4.460 -0.000 0.000 0.278 94 C C 1.065 176.064 174.990 0.015 0.000 1.295 94 C CA 0.258 59.272 59.018 -0.007 0.000 1.738 94 C CB -0.644 27.072 27.740 -0.039 0.000 1.987 94 C HN 0.509 nan 8.230 nan 0.000 0.492 95 L N 0.667 121.920 121.223 0.051 0.000 2.457 95 L HA 0.257 4.597 4.340 -0.000 0.000 0.266 95 L C 1.111 177.977 176.870 -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 43.515 42.059 0.181 0.000 1.213 95 L HN 0.101 nan 8.230 nan 0.000 0.418 96 V N 0.994 120.876 119.914 -0.054 0.000 2.357 96 V HA -0.354 3.766 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 2.500 64.754 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 1.082 nan 8.190 nan 0.000 0.455 97 Q N -0.846 118.783 119.800 -0.285 0.000 2.482 97 Q HA 0.136 4.476 4.340 -0.000 0.000 0.209 97 Q C 0.096 175.727 176.000 -0.614 0.000 0.961 97 Q CA 0.621 56.133 55.803 -0.485 0.000 0.945 97 Q CB -0.235 28.080 28.738 -0.706 0.000 1.012 97 Q HN 0.649 nan 8.270 nan 0.000 0.515 98 F N 0.732 120.635 119.950 -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 -2.893 55.060 58.000 -0.078 0.000 1.200 98 F CB 1.508 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 0.631 177.961 177.300 0.049 0.000 1.202 99 P CA 0.984 64.115 63.100 0.052 0.000 0.917 99 P CB 0.029 31.745 31.700 0.026 0.000 0.750 100 S N -0.442 115.284 115.700 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 -0.341 57.871 58.200 0.020 0.000 0.983 100 S CB 0.088 63.295 63.200 0.013 0.000 1.032 100 S HN 0.015 nan 8.310 nan 0.000 0.572 101 R N 0.261 120.749 120.500 -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 -0.507 29.747 30.300 -0.076 0.000 0.893 101 R HN 0.665 nan 8.270 nan 0.000 0.443 102 K N 1.770 122.149 120.400 -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 2.276 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 -0.457 115.288 115.700 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 -0.958 62.385 63.200 0.238 0.000 0.887 103 S HN 0.130 nan 8.310 nan 0.000 0.447 104 V N 2.339 122.305 119.914 0.087 0.000 2.323 104 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 104 V C 2.702 178.821 176.094 0.041 0.000 1.041 104 V CA 1.909 64.179 62.300 -0.050 0.000 1.025 104 V CB -1.085 30.600 31.823 -0.229 0.000 0.656 104 V HN 0.428 nan 8.190 nan 0.000 0.451 105 M N -0.098 119.509 119.600 0.013 0.000 2.163 105 M HA -0.239 4.242 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 2.185 57.494 55.300 0.015 0.000 1.093 105 M CB -0.812 31.778 32.600 -0.017 0.000 1.285 105 M HN 0.255 nan 8.290 nan 0.000 0.420 106 L N -1.215 120.042 121.223 0.058 0.000 2.013 106 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 106 L C 2.669 179.581 176.870 0.070 0.000 1.073 106 L CA 1.776 56.651 54.840 0.058 0.000 0.753 106 L CB -1.020 41.082 42.059 0.072 0.000 0.890 106 L HN 0.294 nan 8.230 nan 0.000 0.432 107 Y N 0.580 120.930 120.300 0.082 0.000 2.207 107 Y HA -0.308 4.242 4.550 0.000 0.000 0.287 107 Y C 2.378 178.308 175.900 0.051 0.000 1.156 107 Y CA 1.389 59.559 58.100 0.118 0.000 1.182 107 Y CB -0.196 38.435 38.460 0.286 0.000 0.979 107 Y HN 0.129 nan 8.280 nan 0.000 0.521 108 A N 0.370 123.183 122.820 -0.011 0.000 1.872 108 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 108 A C 2.429 179.937 177.584 -0.127 0.000 1.187 108 A CA 1.433 53.422 52.037 -0.079 0.000 0.614 108 A CB -1.490 17.511 19.000 0.001 0.000 0.826 108 A HN 0.574 nan 8.150 nan 0.000 0.442 109 A N -0.140 122.633 122.820 -0.078 0.000 1.986 109 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 109 A C 1.905 179.429 177.584 -0.101 0.000 1.171 109 A CA 1.850 53.846 52.037 -0.069 0.000 0.640 109 A CB -0.481 18.497 19.000 -0.037 0.000 0.811 109 A HN 0.665 nan 8.150 nan 0.000 0.451 110 E N -1.301 118.807 120.200 -0.154 0.000 2.170 110 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 110 E C 1.713 178.190 176.600 -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 0.492 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 0.064 4.544 4.480 -0.000 0.000 0.262 111 M C 2.066 178.285 176.300 -0.135 0.000 1.111 111 M CA 0.735 55.881 55.300 -0.257 0.000 1.127 111 M CB -0.330 32.036 32.600 -0.391 0.000 1.376 111 M HN 0.118 nan 8.290 nan 0.000 0.465 112 I N 0.912 121.413 120.570 -0.116 0.000 2.252 112 I HA -0.172 3.998 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 1.196 62.454 61.300 -0.070 0.000 1.385 112 I CB -1.775 36.187 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 0.729 178.008 177.300 -0.035 0.000 1.239 113 P CA 1.199 64.275 63.100 -0.040 0.000 0.756 113 P CB -0.115 31.562 31.700 -0.040 0.000 1.013 114 K N -1.656 118.721 120.400 -0.040 0.000 2.435 114 K HA 0.178 4.498 4.320 -0.000 0.000 0.199 114 K C 0.475 177.063 176.600 -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 4.088 125.298 121.223 -0.022 0.000 2.640 115 L HA -0.123 4.217 4.340 -0.000 0.000 0.280 115 L C 1.727 178.592 176.870 -0.009 0.000 1.229 115 L CA -0.265 54.567 54.840 -0.013 0.000 0.919 115 L CB 0.309 42.359 42.059 -0.015 0.000 1.168 115 L HN 0.207 nan 8.230 nan 0.000 0.496 116 K N 2.010 122.407 120.400 -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 2.415 58.701 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 -1.595 112.958 114.554 -0.002 0.000 2.996 117 T HA -0.068 4.282 4.350 -0.000 0.000 0.271 117 T C 1.842 176.540 174.700 -0.004 0.000 1.126 117 T CA 0.925 63.024 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 0.196 120.692 120.500 -0.007 0.000 2.250 118 R HA 0.112 4.452 4.340 -0.000 0.000 0.194 118 R C 2.799 179.095 176.300 -0.006 0.000 0.927 118 R CA 1.192 57.287 56.100 -0.008 0.000 1.052 118 R CB -0.179 30.113 30.300 -0.014 0.000 1.055 118 R HN 0.672 nan 8.270 nan 0.000 0.537 119 T N -0.921 113.629 114.554 -0.006 0.000 3.023 119 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 119 T C 1.102 175.801 174.700 -0.002 0.000 1.093 119 T CA 0.020 62.117 62.100 -0.005 0.000 1.129 119 T CB 0.115 68.980 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