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 3mgp_1_G DATA FIRST_RESID 13 DATA SEQUENCE KAKTRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAVRNDEE LNKLLGRVTI AQGGVLPNIQ DATA SEQUENCE SVLLPK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.605 176.600 0.009 0.000 0.988 13 K CA 0.000 56.292 56.287 0.009 0.000 0.838 13 K CB 0.000 32.505 32.500 0.009 0.000 1.064 14 A N 2.385 125.211 122.820 0.010 0.000 2.712 14 A HA 0.294 4.614 4.320 -0.000 0.000 0.211 14 A C -0.095 177.496 177.584 0.011 0.000 1.877 14 A CA 0.819 52.862 52.037 0.010 0.000 0.686 14 A CB 0.003 19.009 19.000 0.010 0.000 1.308 14 A HN 0.380 nan 8.150 nan 0.000 0.498 15 K N 1.462 121.870 120.400 0.013 0.000 2.164 15 K HA 0.403 4.723 4.320 -0.000 0.000 0.258 15 K C -0.309 176.302 176.600 0.019 0.000 0.951 15 K CA -0.179 56.116 56.287 0.015 0.000 0.844 15 K CB 1.136 33.644 32.500 0.014 0.000 1.099 15 K HN 0.675 nan 8.250 nan 0.000 0.435 16 T N -0.322 114.244 114.554 0.020 0.000 2.906 16 T HA 0.092 4.442 4.350 -0.000 0.000 0.320 16 T C 1.209 175.927 174.700 0.029 0.000 1.088 16 T CA -0.081 62.034 62.100 0.025 0.000 1.120 16 T CB 0.601 69.483 68.868 0.024 0.000 1.000 16 T HN 0.487 nan 8.240 nan 0.000 0.550 17 R N 1.340 121.862 120.500 0.037 0.000 2.189 17 R HA -0.048 4.292 4.340 -0.000 0.000 0.223 17 R C 2.728 179.051 176.300 0.039 0.000 1.092 17 R CA 1.043 57.167 56.100 0.040 0.000 0.989 17 R CB -0.380 29.952 30.300 0.054 0.000 0.876 17 R HN 0.664 nan 8.270 nan 0.000 0.457 18 S N 0.698 116.424 115.700 0.043 0.000 2.345 18 S HA -0.124 4.346 4.470 -0.000 0.000 0.220 18 S C 2.092 176.715 174.600 0.038 0.000 1.031 18 S CA 1.753 59.982 58.200 0.049 0.000 0.996 18 S CB -0.085 63.149 63.200 0.057 0.000 0.882 18 S HN 0.465 nan 8.310 nan 0.000 0.445 19 S N 1.996 117.714 115.700 0.031 0.000 2.402 19 S HA 0.006 4.475 4.470 -0.000 0.000 0.229 19 S C 1.694 176.305 174.600 0.018 0.000 1.021 19 S CA 0.480 58.694 58.200 0.024 0.000 0.974 19 S CB -0.373 62.840 63.200 0.020 0.000 0.800 19 S HN 0.364 nan 8.310 nan 0.000 0.484 20 R N 1.317 121.828 120.500 0.018 0.000 2.152 20 R HA 0.076 4.416 4.340 -0.000 0.000 0.232 20 R C 2.215 178.520 176.300 0.009 0.000 1.117 20 R CA 1.252 57.360 56.100 0.014 0.000 0.981 20 R CB -0.437 29.873 30.300 0.017 0.000 0.870 20 R HN 0.595 nan 8.270 nan 0.000 0.451 21 A N -0.540 122.287 122.820 0.012 0.000 2.252 21 A HA 0.287 4.607 4.320 -0.000 0.000 0.213 21 A C 1.229 178.812 177.584 -0.002 0.000 1.188 21 A CA 0.652 52.690 52.037 0.002 0.000 0.863 21 A CB 0.521 19.524 19.000 0.006 0.000 0.893 21 A HN 0.365 nan 8.150 nan 0.000 0.495 22 G N -0.690 108.116 108.800 0.009 0.000 2.165 22 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.226 22 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.226 22 G C -0.218 174.693 174.900 0.019 0.000 1.035 22 G CA 0.243 45.348 45.100 0.009 0.000 0.744 22 G HN 0.442 nan 8.290 nan 0.000 0.501 23 L N -0.536 120.710 121.223 0.037 0.000 2.346 23 L HA 0.477 4.817 4.340 -0.000 0.000 0.274 23 L C 1.221 178.152 176.870 0.100 0.000 1.007 23 L CA -1.258 53.622 54.840 0.066 0.000 0.818 23 L CB 1.652 43.757 42.059 0.076 0.000 1.284 23 L HN -0.053 nan 8.230 nan 0.000 0.424 24 Q N 0.989 120.879 119.800 0.150 0.000 2.331 24 Q HA 0.144 4.484 4.340 -0.000 0.000 0.203 24 Q C -0.207 175.941 176.000 0.248 0.000 0.944 24 Q CA 0.828 56.741 55.803 0.184 0.000 0.892 24 Q CB 0.118 28.986 28.738 0.216 0.000 0.983 24 Q HN 0.337 nan 8.270 nan 0.000 0.482 25 F N 2.622 122.580 119.950 0.014 0.000 2.385 25 F HA 0.263 4.789 4.527 -0.000 0.000 0.336 25 F C -1.767 174.046 175.800 0.021 0.000 1.100 25 F CA -2.984 55.027 58.000 0.018 0.000 1.116 25 F CB 0.860 39.873 39.000 0.020 0.000 1.166 25 F HN -0.143 nan 8.300 nan 0.000 0.511 26 P HA 0.084 nan 4.420 nan 0.000 0.279 26 P C 0.545 177.896 177.300 0.085 0.000 1.318 26 P CA 0.154 63.277 63.100 0.038 0.000 0.819 26 P CB 1.011 32.695 31.700 -0.028 0.000 0.927 27 V N 4.133 124.100 119.914 0.089 0.000 2.427 27 V HA -0.147 3.972 4.120 -0.000 0.000 0.248 27 V C 2.695 178.857 176.094 0.113 0.000 1.051 27 V CA 2.634 64.990 62.300 0.093 0.000 1.048 27 V CB -1.452 30.415 31.823 0.073 0.000 0.666 27 V HN 0.603 nan 8.190 nan 0.000 0.456 28 G N -0.148 108.710 108.800 0.098 0.000 2.421 28 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 28 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 28 G C 1.704 176.664 174.900 0.099 0.000 1.171 28 G CA 1.018 46.180 45.100 0.103 0.000 0.775 28 G HN 0.444 nan 8.290 nan 0.000 0.543 29 R N -0.104 120.438 120.500 0.070 0.000 2.070 29 R HA -0.049 4.291 4.340 -0.000 0.000 0.233 29 R C 2.632 178.988 176.300 0.092 0.000 1.137 29 R CA 1.673 57.808 56.100 0.059 0.000 0.945 29 R CB -0.564 29.751 30.300 0.025 0.000 0.845 29 R HN 0.211 nan 8.270 nan 0.000 0.430 30 V N 0.831 120.809 119.914 0.107 0.000 2.332 30 V HA -0.270 3.849 4.120 -0.000 0.000 0.248 30 V C 2.416 178.606 176.094 0.160 0.000 1.055 30 V CA 2.175 64.546 62.300 0.120 0.000 1.038 30 V CB -0.850 31.042 31.823 0.115 0.000 0.651 30 V HN 0.495 nan 8.190 nan 0.000 0.450 31 H N 0.602 119.705 119.070 0.055 0.000 2.321 31 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 31 H C 2.467 177.828 175.328 0.054 0.000 1.087 31 H CA 2.348 58.426 56.048 0.051 0.000 1.319 31 H CB -0.157 29.631 29.762 0.043 0.000 1.379 31 H HN 0.332 nan 8.280 nan 0.000 0.501 32 R N 0.017 120.605 120.500 0.148 0.000 2.073 32 R HA -0.073 4.266 4.340 -0.000 0.000 0.234 32 R C 2.528 178.881 176.300 0.088 0.000 1.134 32 R CA 1.453 57.584 56.100 0.052 0.000 0.952 32 R CB -0.271 30.048 30.300 0.031 0.000 0.850 32 R HN 0.311 nan 8.270 nan 0.000 0.433 33 L N 0.593 121.885 121.223 0.115 0.000 2.201 33 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 33 L C 2.202 179.196 176.870 0.207 0.000 1.105 33 L CA 0.727 55.647 54.840 0.132 0.000 0.775 33 L CB -0.183 41.948 42.059 0.120 0.000 0.913 33 L HN 0.302 nan 8.230 nan 0.000 0.440 34 L N -0.906 120.449 121.223 0.219 0.000 2.240 34 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 34 L C 2.728 179.772 176.870 0.290 0.000 1.106 34 L CA 0.795 55.808 54.840 0.289 0.000 0.793 34 L CB -0.278 41.894 42.059 0.188 0.000 0.927 34 L HN 0.209 nan 8.230 nan 0.000 0.446 35 R N 0.594 121.205 120.500 0.185 0.000 2.052 35 R HA -0.133 4.207 4.340 -0.000 0.000 0.226 35 R C 2.209 178.546 176.300 0.061 0.000 1.145 35 R CA 1.287 57.450 56.100 0.105 0.000 0.952 35 R CB -0.398 29.926 30.300 0.039 0.000 0.847 35 R HN 0.238 nan 8.270 nan 0.000 0.431 36 K N 0.959 121.389 120.400 0.050 0.000 2.360 36 K HA -0.083 4.236 4.320 -0.000 0.000 0.201 36 K C 1.598 178.181 176.600 -0.029 0.000 1.046 36 K CA 1.715 58.009 56.287 0.012 0.000 0.940 36 K CB -0.115 32.397 32.500 0.019 0.000 0.748 36 K HN 0.237 nan 8.250 nan 0.000 0.465 37 G N 0.492 109.272 108.800 -0.032 0.000 3.042 37 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.212 37 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.212 37 G C -0.433 174.081 174.900 -0.643 0.000 1.166 37 G CA -0.008 44.926 45.100 -0.276 0.000 0.767 37 G HN 0.584 nan 8.290 nan 0.000 0.546 38 N N -1.552 116.954 118.700 -0.323 0.000 2.756 38 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 38 N C 0.250 175.585 175.510 -0.292 0.000 1.062 38 N CA 0.433 53.331 53.050 -0.254 0.000 0.696 38 N CB -1.377 36.980 38.487 -0.216 0.000 0.946 38 N HN 0.547 nan 8.380 nan 0.000 0.548 39 Y N -0.859 119.451 120.300 0.017 0.000 2.479 39 Y HA 0.511 5.061 4.550 0.000 0.000 0.283 39 Y C 1.322 177.229 175.900 0.012 0.000 1.109 39 Y CA 0.574 58.683 58.100 0.014 0.000 1.239 39 Y CB 0.648 39.118 38.460 0.018 0.000 1.108 39 Y HN 0.365 nan 8.280 nan 0.000 0.548 40 A N -0.529 122.381 122.820 0.151 0.000 2.599 40 A HA 0.259 4.579 4.320 -0.000 0.000 0.290 40 A C 0.542 178.163 177.584 0.060 0.000 1.101 40 A CA -0.447 51.642 52.037 0.086 0.000 0.674 40 A CB 0.741 19.790 19.000 0.082 0.000 1.277 40 A HN 0.111 nan 8.150 nan 0.000 0.419 41 E N -0.200 120.024 120.200 0.041 0.000 2.118 41 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 41 E C 0.366 176.990 176.600 0.040 0.000 0.992 41 E CA 1.186 57.605 56.400 0.031 0.000 0.804 41 E CB 0.096 29.809 29.700 0.022 0.000 0.741 41 E HN 0.489 nan 8.360 nan 0.000 0.458 42 R N -1.131 119.400 120.500 0.051 0.000 2.837 42 R HA 0.504 4.843 4.340 -0.000 0.000 0.271 42 R C -1.525 174.824 176.300 0.081 0.000 0.993 42 R CA -0.742 55.394 56.100 0.060 0.000 0.931 42 R CB 2.773 33.101 30.300 0.046 0.000 1.206 42 R HN -0.151 nan 8.270 nan 0.000 0.474 43 V N 1.450 121.432 119.914 0.114 0.000 2.488 43 V HA 0.432 4.552 4.120 -0.000 0.000 0.293 43 V C 0.325 176.497 176.094 0.129 0.000 1.027 43 V CA -1.013 61.367 62.300 0.134 0.000 0.862 43 V CB 1.726 33.686 31.823 0.227 0.000 1.008 43 V HN 0.954 nan 8.190 nan 0.000 0.428 44 G N 2.723 111.549 108.800 0.042 0.000 2.554 44 G HA2 0.397 4.357 3.960 -0.000 0.000 0.238 44 G HA3 0.397 4.357 3.960 -0.000 0.000 0.238 44 G C 1.120 175.994 174.900 -0.043 0.000 1.259 44 G CA 0.255 45.365 45.100 0.018 0.000 0.843 44 G HN 1.093 nan 8.290 nan 0.000 0.582 45 A N 1.143 123.958 122.820 -0.009 0.000 1.972 45 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 45 A C 2.512 180.040 177.584 -0.093 0.000 1.169 45 A CA 2.220 54.235 52.037 -0.036 0.000 0.635 45 A CB -0.575 18.444 19.000 0.031 0.000 0.810 45 A HN 1.007 nan 8.150 nan 0.000 0.446 46 G N -1.025 107.744 108.800 -0.051 0.000 2.494 46 G HA2 0.173 4.132 3.960 -0.000 0.000 0.216 46 G HA3 0.173 4.132 3.960 -0.000 0.000 0.216 46 G C 1.647 176.541 174.900 -0.011 0.000 1.140 46 G CA 1.051 46.142 45.100 -0.015 0.000 0.801 46 G HN 0.703 nan 8.290 nan 0.000 0.536 47 A N 2.015 124.795 122.820 -0.067 0.000 1.883 47 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 47 A C 0.931 178.485 177.584 -0.050 0.000 1.186 47 A CA 1.939 53.939 52.037 -0.062 0.000 0.624 47 A CB -1.170 17.771 19.000 -0.097 0.000 0.822 47 A HN 0.388 nan 8.150 nan 0.000 0.444 48 P HA -0.111 nan 4.420 nan 0.000 0.216 48 P C 1.646 178.945 177.300 -0.000 0.000 1.150 48 P CA 1.468 64.513 63.100 -0.093 0.000 0.837 48 P CB -0.253 31.309 31.700 -0.229 0.000 0.786 49 V N -0.720 119.192 119.914 -0.002 0.000 2.244 49 V HA -0.253 3.867 4.120 -0.000 0.000 0.244 49 V C 2.603 178.730 176.094 0.054 0.000 1.042 49 V CA 1.767 64.083 62.300 0.027 0.000 1.006 49 V CB -1.527 30.304 31.823 0.014 0.000 0.641 49 V HN -0.027 nan 8.190 nan 0.000 0.446 50 Y N -0.190 120.084 120.300 -0.043 0.000 2.114 50 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 50 Y C 2.369 178.246 175.900 -0.038 0.000 1.165 50 Y CA 2.061 60.135 58.100 -0.044 0.000 1.148 50 Y CB -0.060 38.370 38.460 -0.050 0.000 0.972 50 Y HN 0.217 nan 8.280 nan 0.000 0.504 51 L N 0.118 121.469 121.223 0.213 0.000 2.072 51 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 51 L C 2.439 179.361 176.870 0.088 0.000 1.079 51 L CA 1.953 56.873 54.840 0.132 0.000 0.752 51 L CB -1.381 40.715 42.059 0.060 0.000 0.906 51 L HN 0.240 nan 8.230 nan 0.000 0.436 52 A N -0.302 122.572 122.820 0.090 0.000 1.883 52 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 52 A C 2.474 180.056 177.584 -0.003 0.000 1.186 52 A CA 2.095 54.200 52.037 0.114 0.000 0.624 52 A CB -1.217 17.874 19.000 0.151 0.000 0.822 52 A HN 0.561 nan 8.150 nan 0.000 0.444 53 A N -0.613 122.188 122.820 -0.031 0.000 1.883 53 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 53 A C 2.247 179.773 177.584 -0.098 0.000 1.186 53 A CA 1.964 53.942 52.037 -0.097 0.000 0.624 53 A CB -1.022 17.882 19.000 -0.159 0.000 0.822 53 A HN 0.455 nan 8.150 nan 0.000 0.444 54 V N 0.128 120.013 119.914 -0.049 0.000 2.343 54 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 54 V C 2.563 178.653 176.094 -0.006 0.000 1.051 54 V CA 1.907 64.220 62.300 0.021 0.000 1.036 54 V CB -0.823 31.055 31.823 0.091 0.000 0.654 54 V HN 0.562 nan 8.190 nan 0.000 0.451 55 L N -0.269 120.901 121.223 -0.087 0.000 2.046 55 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 55 L C 2.614 179.147 176.870 -0.561 0.000 1.077 55 L CA 2.022 56.746 54.840 -0.194 0.000 0.747 55 L CB -0.559 41.474 42.059 -0.043 0.000 0.896 55 L HN 0.412 nan 8.230 nan 0.000 0.432 56 E N -0.504 119.189 120.200 -0.845 0.000 2.047 56 E HA -0.280 4.070 4.350 -0.000 0.000 0.191 56 E C 2.176 178.537 176.600 -0.399 0.000 0.987 56 E CA 1.332 57.132 56.400 -1.000 0.000 0.799 56 E CB -0.174 29.142 29.700 -0.640 0.000 0.752 56 E HN 0.417 nan 8.360 nan 0.000 0.449 57 Y N 1.234 121.353 120.300 -0.301 0.000 2.081 57 Y HA -0.260 4.290 4.550 -0.000 0.000 0.280 57 Y C 1.894 177.710 175.900 -0.140 0.000 1.163 57 Y CA 1.898 59.892 58.100 -0.178 0.000 1.135 57 Y CB -0.432 37.946 38.460 -0.137 0.000 0.970 57 Y HN 0.021 nan 8.280 nan 0.000 0.498 58 L N -0.695 120.312 121.223 -0.362 0.000 2.093 58 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 58 L C 2.380 179.077 176.870 -0.289 0.000 1.085 58 L CA 1.719 56.330 54.840 -0.381 0.000 0.755 58 L CB -1.003 40.981 42.059 -0.124 0.000 0.904 58 L HN 0.232 nan 8.230 nan 0.000 0.435 59 T N 0.150 114.569 114.554 -0.225 0.000 2.635 59 T HA -0.298 4.051 4.350 -0.000 0.000 0.267 59 T C 2.035 176.651 174.700 -0.140 0.000 1.040 59 T CA 1.664 63.685 62.100 -0.132 0.000 1.156 59 T CB -0.420 68.386 68.868 -0.103 0.000 0.863 59 T HN 0.477 nan 8.240 nan 0.000 0.430 60 A N 1.283 123.985 122.820 -0.196 0.000 1.883 60 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 60 A C 2.224 179.692 177.584 -0.194 0.000 1.186 60 A CA 2.175 54.117 52.037 -0.159 0.000 0.624 60 A CB -0.754 18.163 19.000 -0.138 0.000 0.822 60 A HN 0.503 nan 8.150 nan 0.000 0.444 61 E N 0.267 120.259 120.200 -0.346 0.000 2.058 61 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 61 E C 1.749 178.248 176.600 -0.169 0.000 0.997 61 E CA 1.763 57.978 56.400 -0.309 0.000 0.801 61 E CB -0.310 29.091 29.700 -0.497 0.000 0.746 61 E HN 0.660 nan 8.360 nan 0.000 0.450 62 I N -0.148 120.335 120.570 -0.145 0.000 2.333 62 I HA -0.200 3.970 4.170 -0.000 0.000 0.246 62 I C 2.282 178.372 176.117 -0.046 0.000 1.106 62 I CA 0.651 61.905 61.300 -0.077 0.000 1.411 62 I CB -0.315 37.651 38.000 -0.056 0.000 1.082 62 I HN 0.147 nan 8.210 nan 0.000 0.420 63 L N 0.659 121.855 121.223 -0.044 0.000 2.017 63 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 63 L C 2.623 179.478 176.870 -0.027 0.000 1.073 63 L CA 1.356 56.183 54.840 -0.021 0.000 0.745 63 L CB -0.635 41.418 42.059 -0.010 0.000 0.894 63 L HN 0.242 nan 8.230 nan 0.000 0.432 64 E N 1.229 121.404 120.200 -0.043 0.000 2.045 64 E HA -0.273 4.077 4.350 -0.000 0.000 0.212 64 E C 2.018 178.598 176.600 -0.034 0.000 1.039 64 E CA 2.058 58.435 56.400 -0.039 0.000 0.860 64 E CB -0.623 29.047 29.700 -0.050 0.000 0.776 64 E HN 0.397 nan 8.360 nan 0.000 0.467 65 L N -0.312 120.890 121.223 -0.035 0.000 2.201 65 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 65 L C 2.501 179.362 176.870 -0.015 0.000 1.105 65 L CA 1.058 55.883 54.840 -0.025 0.000 0.775 65 L CB -0.469 41.576 42.059 -0.024 0.000 0.913 65 L HN 0.276 nan 8.230 nan 0.000 0.440 66 A N 0.057 122.872 122.820 -0.007 0.000 2.021 66 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 66 A C 2.395 179.967 177.584 -0.020 0.000 1.163 66 A CA 1.000 53.048 52.037 0.018 0.000 0.676 66 A CB -0.849 18.177 19.000 0.044 0.000 0.818 66 A HN 0.374 nan 8.150 nan 0.000 0.453 67 G N 0.745 109.526 108.800 -0.032 0.000 2.433 67 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.216 67 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.216 67 G C 1.355 176.208 174.900 -0.077 0.000 1.186 67 G CA 1.153 46.221 45.100 -0.055 0.000 0.779 67 G HN 0.506 nan 8.290 nan 0.000 0.543 68 N N 1.501 120.168 118.700 -0.055 0.000 2.060 68 N HA -0.159 4.581 4.740 -0.000 0.000 0.195 68 N C 2.441 177.906 175.510 -0.075 0.000 1.028 68 N CA 1.638 54.655 53.050 -0.054 0.000 0.861 68 N CB -0.777 37.690 38.487 -0.034 0.000 1.029 68 N HN 0.334 nan 8.380 nan 0.000 0.428 69 A N 0.707 123.482 122.820 -0.074 0.000 1.908 69 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 69 A C 2.364 179.797 177.584 -0.250 0.000 1.181 69 A CA 2.149 54.137 52.037 -0.082 0.000 0.627 69 A CB -0.936 18.070 19.000 0.009 0.000 0.818 69 A HN 0.358 nan 8.150 nan 0.000 0.445 70 A N -0.652 121.903 122.820 -0.441 0.000 1.877 70 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 70 A C 2.274 179.673 177.584 -0.308 0.000 1.186 70 A CA 1.585 53.203 52.037 -0.697 0.000 0.620 70 A CB -0.532 18.168 19.000 -0.500 0.000 0.822 70 A HN 0.511 nan 8.150 nan 0.000 0.443 71 R N -0.269 120.124 120.500 -0.179 0.000 2.097 71 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 71 R C 1.710 177.962 176.300 -0.080 0.000 1.135 71 R CA 1.971 58.010 56.100 -0.101 0.000 0.934 71 R CB -0.578 29.680 30.300 -0.070 0.000 0.846 71 R HN 0.517 nan 8.270 nan 0.000 0.431 72 D N 0.263 120.620 120.400 -0.072 0.000 2.220 72 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 72 D C 0.913 177.196 176.300 -0.029 0.000 1.001 72 D CA 1.215 55.190 54.000 -0.041 0.000 0.875 72 D CB -0.384 40.398 40.800 -0.029 0.000 0.921 72 D HN 0.383 nan 8.370 nan 0.000 0.454 73 N N 0.576 119.250 118.700 -0.043 0.000 2.268 73 N HA -0.013 4.727 4.740 -0.000 0.000 0.204 73 N C -0.370 175.137 175.510 -0.005 0.000 1.124 73 N CA 0.003 53.051 53.050 -0.002 0.000 0.838 73 N CB 0.689 39.211 38.487 0.058 0.000 0.994 73 N HN 0.086 nan 8.380 nan 0.000 0.489 74 K N 0.905 121.287 120.400 -0.029 0.000 3.239 74 K HA -0.130 4.190 4.320 -0.000 0.000 0.270 74 K C -0.742 175.848 176.600 -0.017 0.000 1.083 74 K CA 0.839 57.114 56.287 -0.020 0.000 0.782 74 K CB -1.388 31.110 32.500 -0.005 0.000 1.290 74 K HN 0.386 nan 8.250 nan 0.000 0.474 75 K N -0.790 119.583 120.400 -0.044 0.000 2.532 75 K HA 0.330 4.650 4.320 -0.000 0.000 0.265 75 K C 0.974 177.542 176.600 -0.053 0.000 0.948 75 K CA -0.337 55.932 56.287 -0.030 0.000 0.842 75 K CB 1.760 34.262 32.500 0.003 0.000 1.392 75 K HN 0.154 nan 8.250 nan 0.000 0.436 76 T N -2.290 112.252 114.554 -0.020 0.000 2.985 76 T HA 0.134 4.484 4.350 -0.000 0.000 0.254 76 T C 0.616 175.314 174.700 -0.004 0.000 1.021 76 T CA -0.044 62.044 62.100 -0.020 0.000 0.957 76 T CB 0.399 69.262 68.868 -0.008 0.000 1.047 76 T HN 0.408 nan 8.240 nan 0.000 0.511 77 R N 1.164 121.678 120.500 0.024 0.000 2.445 77 R HA 0.601 4.941 4.340 -0.000 0.000 0.308 77 R C -0.964 175.407 176.300 0.118 0.000 0.961 77 R CA -0.895 55.238 56.100 0.054 0.000 0.862 77 R CB 0.747 31.081 30.300 0.056 0.000 1.144 77 R HN 0.275 nan 8.270 nan 0.000 0.447 78 I N 7.224 127.864 120.570 0.116 0.000 2.436 78 I HA 0.134 4.303 4.170 -0.000 0.000 0.289 78 I C 0.650 176.875 176.117 0.180 0.000 1.083 78 I CA -0.089 61.344 61.300 0.222 0.000 1.372 78 I CB 0.324 38.395 38.000 0.120 0.000 1.408 78 I HN 0.531 nan 8.210 nan 0.000 0.516 79 I N 4.626 125.306 120.570 0.183 0.000 2.822 79 I HA 0.470 4.640 4.170 -0.000 0.000 0.312 79 I C -2.070 173.970 176.117 -0.128 0.000 1.011 79 I CA -2.369 58.892 61.300 -0.065 0.000 1.105 79 I CB 0.957 38.858 38.000 -0.166 0.000 1.291 79 I HN 0.210 nan 8.210 nan 0.000 0.474 80 P HA -0.171 nan 4.420 nan 0.000 0.218 80 P C 1.390 178.628 177.300 -0.102 0.000 1.146 80 P CA 1.142 64.200 63.100 -0.069 0.000 0.813 80 P CB -0.053 31.616 31.700 -0.051 0.000 0.778 81 R N -0.169 120.210 120.500 -0.202 0.000 2.117 81 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 81 R C 1.961 178.181 176.300 -0.133 0.000 1.143 81 R CA 1.922 57.900 56.100 -0.203 0.000 0.968 81 R CB -1.562 28.564 30.300 -0.289 0.000 0.863 81 R HN 0.373 nan 8.270 nan 0.000 0.444 82 H N -0.864 118.205 119.070 -0.002 0.000 2.395 82 H HA 0.056 4.612 4.556 -0.000 0.000 0.299 82 H C 1.892 177.217 175.328 -0.006 0.000 1.070 82 H CA 1.255 57.300 56.048 -0.004 0.000 1.356 82 H CB 0.042 29.802 29.762 -0.004 0.000 1.401 82 H HN 0.094 nan 8.280 nan 0.000 0.524 83 L N 0.441 121.715 121.223 0.086 0.000 2.093 83 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 83 L C 2.615 179.499 176.870 0.024 0.000 1.085 83 L CA 1.091 55.957 54.840 0.043 0.000 0.755 83 L CB -0.259 41.815 42.059 0.024 0.000 0.904 83 L HN 0.257 nan 8.230 nan 0.000 0.435 84 Q N 0.713 120.520 119.800 0.013 0.000 2.046 84 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 84 Q C 2.176 178.185 176.000 0.016 0.000 0.975 84 Q CA 1.718 57.525 55.803 0.006 0.000 0.836 84 Q CB -0.285 28.448 28.738 -0.007 0.000 0.896 84 Q HN 0.436 nan 8.270 nan 0.000 0.428 85 L N -0.077 121.164 121.223 0.031 0.000 2.017 85 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 85 L C 2.489 179.376 176.870 0.028 0.000 1.073 85 L CA 1.077 55.939 54.840 0.036 0.000 0.745 85 L CB -0.944 41.153 42.059 0.062 0.000 0.894 85 L HN 0.365 nan 8.230 nan 0.000 0.432 86 A N -0.220 122.621 122.820 0.034 0.000 1.873 86 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 86 A C 2.349 179.937 177.584 0.007 0.000 1.193 86 A CA 2.352 54.400 52.037 0.018 0.000 0.629 86 A CB -1.009 18.002 19.000 0.018 0.000 0.826 86 A HN 0.203 nan 8.150 nan 0.000 0.447 87 V N -0.141 119.777 119.914 0.007 0.000 2.323 87 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 87 V C 2.695 178.791 176.094 0.003 0.000 1.041 87 V CA 1.925 64.226 62.300 0.001 0.000 1.025 87 V CB -0.714 31.109 31.823 0.001 0.000 0.656 87 V HN 0.452 nan 8.190 nan 0.000 0.451 88 R N 0.371 120.874 120.500 0.006 0.000 2.148 88 R HA 0.016 4.356 4.340 -0.000 0.000 0.223 88 R C 1.730 178.033 176.300 0.006 0.000 1.088 88 R CA 0.657 56.761 56.100 0.006 0.000 0.985 88 R CB -0.937 29.367 30.300 0.006 0.000 0.880 88 R HN 0.487 nan 8.270 nan 0.000 0.451 89 N N 1.014 119.718 118.700 0.007 0.000 2.461 89 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 89 N C -0.325 175.187 175.510 0.004 0.000 1.134 89 N CA 0.412 53.466 53.050 0.006 0.000 0.878 89 N CB 0.242 38.733 38.487 0.008 0.000 0.972 89 N HN 0.219 nan 8.380 nan 0.000 0.456 90 D N 0.635 121.037 120.400 0.003 0.000 2.344 90 D HA 0.039 4.679 4.640 -0.000 0.000 0.239 90 D C 0.577 176.879 176.300 0.004 0.000 1.064 90 D CA -0.224 53.777 54.000 0.002 0.000 0.829 90 D CB 1.843 42.641 40.800 -0.003 0.000 1.129 90 D HN 0.035 nan 8.370 nan 0.000 0.506 91 E N 2.704 122.908 120.200 0.005 0.000 2.118 91 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 91 E C 0.890 177.495 176.600 0.008 0.000 0.992 91 E CA 1.294 57.698 56.400 0.007 0.000 0.804 91 E CB 0.459 30.163 29.700 0.007 0.000 0.741 91 E HN 0.585 nan 8.360 nan 0.000 0.458 92 E N 0.049 120.255 120.200 0.010 0.000 2.086 92 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 92 E C 2.365 178.971 176.600 0.011 0.000 0.975 92 E CA 0.337 56.745 56.400 0.014 0.000 0.813 92 E CB 0.030 29.744 29.700 0.022 0.000 0.768 92 E HN 0.294 nan 8.360 nan 0.000 0.457 93 L N 1.453 122.679 121.223 0.004 0.000 2.083 93 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 93 L C 2.391 179.262 176.870 0.001 0.000 1.083 93 L CA 0.969 55.807 54.840 -0.002 0.000 0.752 93 L CB -0.376 41.675 42.059 -0.013 0.000 0.899 93 L HN 0.153 nan 8.230 nan 0.000 0.433 94 N N 0.496 119.198 118.700 0.003 0.000 2.188 94 N HA -0.230 4.509 4.740 -0.000 0.000 0.184 94 N C 1.800 177.313 175.510 0.006 0.000 1.018 94 N CA 1.369 54.421 53.050 0.004 0.000 0.858 94 N CB 0.015 38.504 38.487 0.004 0.000 0.989 94 N HN 0.151 nan 8.380 nan 0.000 0.426 95 K N -0.214 120.190 120.400 0.007 0.000 2.025 95 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 95 K C 1.925 178.530 176.600 0.009 0.000 1.049 95 K CA 0.955 57.247 56.287 0.008 0.000 0.933 95 K CB -0.306 32.200 32.500 0.010 0.000 0.714 95 K HN 0.213 nan 8.250 nan 0.000 0.438 96 L N 1.334 122.563 121.223 0.011 0.000 2.079 96 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 96 L C 1.293 178.169 176.870 0.010 0.000 1.081 96 L CA 1.634 56.481 54.840 0.012 0.000 0.752 96 L CB -0.046 42.020 42.059 0.013 0.000 0.896 96 L HN 0.186 nan 8.230 nan 0.000 0.433 97 L N -0.726 120.501 121.223 0.008 0.000 2.984 97 L HA 0.268 4.608 4.340 -0.000 0.000 0.246 97 L C 1.891 178.765 176.870 0.007 0.000 1.268 97 L CA 0.323 55.167 54.840 0.008 0.000 1.054 97 L CB -0.659 41.404 42.059 0.006 0.000 1.393 97 L HN 0.285 nan 8.230 nan 0.000 0.532 98 G N 0.456 109.261 108.800 0.007 0.000 2.448 98 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 98 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 98 G C 1.374 176.278 174.900 0.007 0.000 1.127 98 G CA 0.261 45.365 45.100 0.007 0.000 0.766 98 G HN 0.226 nan 8.290 nan 0.000 0.552 99 R N -0.008 120.496 120.500 0.008 0.000 2.696 99 R HA 0.358 4.698 4.340 -0.000 0.000 0.355 99 R C -0.745 175.560 176.300 0.008 0.000 1.138 99 R CA -0.111 55.994 56.100 0.008 0.000 1.059 99 R CB 0.431 30.737 30.300 0.009 0.000 1.380 99 R HN 0.203 nan 8.270 nan 0.000 0.578 100 V N 0.464 120.383 119.914 0.008 0.000 2.769 100 V HA 0.437 4.557 4.120 -0.000 0.000 0.312 100 V C 0.071 176.168 176.094 0.006 0.000 1.061 100 V CA -0.569 61.736 62.300 0.008 0.000 0.931 100 V CB 2.516 34.345 31.823 0.009 0.000 1.010 100 V HN 0.071 nan 8.190 nan 0.000 0.433 101 T N 4.841 119.398 114.554 0.005 0.000 2.792 101 T HA 0.611 4.961 4.350 -0.000 0.000 0.280 101 T C -0.392 174.309 174.700 0.002 0.000 0.990 101 T CA -0.123 61.979 62.100 0.003 0.000 0.960 101 T CB 1.060 69.929 68.868 0.002 0.000 0.939 101 T HN 0.373 nan 8.240 nan 0.000 0.439 102 I N 3.142 123.711 120.570 -0.001 0.000 2.304 102 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 102 I C 0.821 176.934 176.117 -0.007 0.000 1.018 102 I CA -0.572 60.726 61.300 -0.003 0.000 1.260 102 I CB 0.930 38.928 38.000 -0.004 0.000 1.390 102 I HN 0.691 nan 8.210 nan 0.000 0.475 103 A N 6.156 128.972 122.820 -0.007 0.000 2.477 103 A HA 0.180 4.499 4.320 -0.000 0.000 0.246 103 A C 0.659 178.233 177.584 -0.017 0.000 1.078 103 A CA -0.094 51.937 52.037 -0.009 0.000 0.770 103 A CB 0.211 19.207 19.000 -0.007 0.000 1.011 103 A HN 0.793 nan 8.150 nan 0.000 0.494 104 Q N 0.145 119.933 119.800 -0.019 0.000 2.451 104 Q HA -0.201 4.139 4.340 -0.000 0.000 0.305 104 Q C 0.910 176.887 176.000 -0.039 0.000 1.345 104 Q CA 1.145 56.931 55.803 -0.029 0.000 0.854 104 Q CB -1.888 26.831 28.738 -0.032 0.000 1.162 104 Q HN 1.214 nan 8.270 nan 0.000 0.440 105 G N -1.167 107.615 108.800 -0.031 0.000 2.784 105 G HA2 0.386 4.346 3.960 -0.000 0.000 0.208 105 G HA3 0.386 4.346 3.960 -0.000 0.000 0.208 105 G C 0.856 175.739 174.900 -0.028 0.000 1.120 105 G CA 1.012 46.091 45.100 -0.034 0.000 0.774 105 G HN 0.909 nan 8.290 nan 0.000 0.528 106 G N -0.558 108.230 108.800 -0.021 0.000 2.575 106 G HA2 0.052 4.012 3.960 -0.000 0.000 0.267 106 G HA3 0.052 4.012 3.960 -0.000 0.000 0.267 106 G C 0.167 175.062 174.900 -0.009 0.000 1.264 106 G CA 0.920 46.011 45.100 -0.015 0.000 0.935 106 G HN 1.517 nan 8.290 nan 0.000 0.568 107 V N -2.455 117.456 119.914 -0.005 0.000 3.046 107 V HA 0.821 4.941 4.120 -0.000 0.000 0.316 107 V C 0.825 176.920 176.094 0.001 0.000 1.104 107 V CA -1.323 60.976 62.300 -0.002 0.000 1.006 107 V CB 1.706 33.529 31.823 -0.001 0.000 1.058 107 V HN 1.022 nan 8.190 nan 0.000 0.440 108 L N 1.798 123.023 121.223 0.004 0.000 2.410 108 L HA 0.343 4.683 4.340 -0.000 0.000 0.273 108 L C -2.045 174.828 176.870 0.005 0.000 1.152 108 L CA -1.244 53.599 54.840 0.006 0.000 0.855 108 L CB 0.297 42.359 42.059 0.006 0.000 1.129 108 L HN 0.510 nan 8.230 nan 0.000 0.463 109 P HA -0.003 nan 4.420 nan 0.000 0.256 109 P C -0.798 176.505 177.300 0.005 0.000 1.189 109 P CA 0.541 63.644 63.100 0.005 0.000 0.808 109 P CB 0.090 31.794 31.700 0.007 0.000 0.793 110 N N 3.402 122.104 118.700 0.004 0.000 2.478 110 N HA 0.390 5.130 4.740 -0.000 0.000 0.291 110 N C -1.455 174.057 175.510 0.003 0.000 1.090 110 N CA -0.519 52.533 53.050 0.003 0.000 0.911 110 N CB 1.212 39.701 38.487 0.003 0.000 1.546 110 N HN 0.118 nan 8.380 nan 0.000 0.500 111 I N 2.572 123.143 120.570 0.002 0.000 2.447 111 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 111 I C -0.158 175.960 176.117 0.002 0.000 1.023 111 I CA -0.858 60.443 61.300 0.002 0.000 1.083 111 I CB 1.948 39.950 38.000 0.002 0.000 1.245 111 I HN 0.338 nan 8.210 nan 0.000 0.434 112 Q N 3.522 123.323 119.800 0.002 0.000 2.286 112 Q HA -0.005 4.335 4.340 -0.000 0.000 0.290 112 Q C 1.431 177.431 176.000 0.002 0.000 1.049 112 Q CA 0.262 56.066 55.803 0.002 0.000 0.923 112 Q CB 0.824 29.563 28.738 0.002 0.000 1.183 112 Q HN 0.907 nan 8.270 nan 0.000 0.383 113 S N 1.276 116.977 115.700 0.002 0.000 2.399 113 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 113 S C 1.585 176.186 174.600 0.001 0.000 1.022 113 S CA 1.158 59.359 58.200 0.002 0.000 0.983 113 S CB -0.152 63.049 63.200 0.001 0.000 0.803 113 S HN 0.456 nan 8.310 nan 0.000 0.480 114 V N 1.020 120.934 119.914 0.001 0.000 3.141 114 V HA 0.162 4.282 4.120 -0.000 0.000 0.265 114 V C 1.808 177.903 176.094 0.001 0.000 1.126 114 V CA 1.162 63.463 62.300 0.001 0.000 1.141 114 V CB -0.523 31.300 31.823 0.001 0.000 0.743 114 V HN 0.610 nan 8.190 nan 0.000 0.492 115 L N -0.752 120.472 121.223 0.001 0.000 2.477 115 L HA 0.220 4.560 4.340 -0.000 0.000 0.220 115 L C 0.824 177.694 176.870 0.001 0.000 1.106 115 L CA 0.042 54.882 54.840 0.001 0.000 0.851 115 L CB -0.119 41.941 42.059 0.001 0.000 0.994 115 L HN 0.158 nan 8.230 nan 0.000 0.462 116 L N 1.393 122.616 121.223 0.001 0.000 2.456 116 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 116 L C -1.583 175.288 176.870 0.001 0.000 1.189 116 L CA -1.836 53.005 54.840 0.001 0.000 0.846 116 L CB -0.311 41.748 42.059 0.001 0.000 1.111 116 L HN -0.114 nan 8.230 nan 0.000 0.475 117 P HA -0.131 nan 4.420 nan 0.000 0.264 117 P C -0.406 176.894 177.300 0.001 0.000 1.156 117 P CA 0.432 63.533 63.100 0.001 0.000 0.756 117 P CB 0.182 31.882 31.700 0.001 0.000 0.764 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543