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 2iaz_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSNIYDSAN ELSRGLRGLP EYKAVKAAKD AIAADAEASK IFTDYLAFQE DATA SEQUENCE EIQKLAXXXX XPDASFQAKX EGFGKQIQGN SLLSEFFTKQ QQLAIYLSDI DATA SEQUENCE EKIVFEPVSE LL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.928 174.900 0.047 0.000 0.946 0 G CA 0.000 45.118 45.100 0.029 0.000 0.502 3 N N 2.480 121.220 118.700 0.066 0.000 2.049 3 N HA -0.058 4.682 4.740 -0.000 0.000 0.198 3 N C 1.514 177.025 175.510 0.002 0.000 1.030 3 N CA 2.168 55.234 53.050 0.028 0.000 0.870 3 N CB -0.793 37.700 38.487 0.010 0.000 1.045 3 N HN 0.489 nan 8.380 nan 0.000 0.434 4 I N 0.015 120.571 120.570 -0.023 0.000 2.208 4 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 4 I C 1.817 177.809 176.117 -0.208 0.000 1.097 4 I CA 1.180 62.390 61.300 -0.149 0.000 1.363 4 I CB -0.459 37.389 38.000 -0.253 0.000 1.051 4 I HN 0.174 nan 8.210 nan 0.000 0.413 5 Y N 0.243 120.537 120.300 -0.010 0.000 2.263 5 Y HA -0.191 4.359 4.550 -0.000 0.000 0.292 5 Y C 2.348 178.239 175.900 -0.014 0.000 1.130 5 Y CA 1.234 59.328 58.100 -0.010 0.000 1.179 5 Y CB -0.497 37.960 38.460 -0.005 0.000 0.998 5 Y HN 0.169 nan 8.280 nan 0.000 0.532 6 D N -0.759 119.708 120.400 0.111 0.000 2.117 6 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 6 D C 2.217 178.522 176.300 0.009 0.000 0.987 6 D CA 1.647 55.678 54.000 0.051 0.000 0.829 6 D CB -0.273 40.548 40.800 0.034 0.000 0.961 6 D HN 0.184 nan 8.370 nan 0.000 0.460 7 S N 0.356 116.044 115.700 -0.020 0.000 2.371 7 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 7 S C 2.109 176.673 174.600 -0.060 0.000 1.029 7 S CA 0.868 59.041 58.200 -0.045 0.000 0.978 7 S CB -0.181 62.980 63.200 -0.065 0.000 0.833 7 S HN 0.347 nan 8.310 nan 0.000 0.466 8 A N 2.845 125.617 122.820 -0.079 0.000 1.892 8 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 8 A C 2.007 179.571 177.584 -0.034 0.000 1.188 8 A CA 1.897 53.884 52.037 -0.082 0.000 0.631 8 A CB -1.023 17.901 19.000 -0.126 0.000 0.822 8 A HN 0.612 nan 8.150 nan 0.000 0.447 9 N N -0.423 118.278 118.700 0.001 0.000 2.058 9 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 9 N C 1.745 177.245 175.510 -0.016 0.000 1.037 9 N CA 1.790 54.844 53.050 0.007 0.000 0.848 9 N CB -0.247 38.257 38.487 0.028 0.000 1.021 9 N HN 0.654 nan 8.380 nan 0.000 0.422 10 E N 0.318 120.508 120.200 -0.018 0.000 2.070 10 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 10 E C 2.053 178.631 176.600 -0.038 0.000 1.004 10 E CA 1.179 57.564 56.400 -0.026 0.000 0.805 10 E CB -0.153 29.533 29.700 -0.023 0.000 0.744 10 E HN 0.279 nan 8.360 nan 0.000 0.451 11 L N 0.550 121.745 121.223 -0.047 0.000 2.056 11 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 11 L C 2.354 179.186 176.870 -0.063 0.000 1.078 11 L CA 1.774 56.581 54.840 -0.055 0.000 0.749 11 L CB -0.668 41.349 42.059 -0.069 0.000 0.901 11 L HN -0.028 nan 8.230 nan 0.000 0.433 12 S N -0.517 115.146 115.700 -0.061 0.000 2.353 12 S HA -0.239 4.231 4.470 -0.000 0.000 0.222 12 S C 2.183 176.725 174.600 -0.097 0.000 1.035 12 S CA 1.655 59.811 58.200 -0.074 0.000 1.025 12 S CB -0.223 62.947 63.200 -0.050 0.000 0.902 12 S HN 0.540 nan 8.310 nan 0.000 0.440 13 R N 0.000 120.458 120.500 -0.071 0.000 2.096 13 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 13 R C 2.636 178.890 176.300 -0.078 0.000 1.127 13 R CA 1.124 57.181 56.100 -0.071 0.000 0.968 13 R CB -0.946 29.328 30.300 -0.043 0.000 0.861 13 R HN 0.541 nan 8.270 nan 0.000 0.440 14 G N 1.420 110.180 108.800 -0.067 0.000 2.440 14 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 14 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 14 G C 1.454 176.301 174.900 -0.087 0.000 1.154 14 G CA 0.552 45.614 45.100 -0.063 0.000 0.767 14 G HN 0.131 nan 8.290 nan 0.000 0.552 15 L N -0.500 120.656 121.223 -0.112 0.000 2.056 15 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 15 L C 3.132 179.858 176.870 -0.239 0.000 1.078 15 L CA 0.816 55.571 54.840 -0.141 0.000 0.749 15 L CB -0.308 41.671 42.059 -0.133 0.000 0.901 15 L HN 0.140 nan 8.230 nan 0.000 0.433 16 R N -0.175 120.121 120.500 -0.341 0.000 2.152 16 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 16 R C 2.060 178.301 176.300 -0.099 0.000 1.117 16 R CA 1.079 56.883 56.100 -0.492 0.000 0.981 16 R CB -0.396 29.683 30.300 -0.369 0.000 0.870 16 R HN 0.387 nan 8.270 nan 0.000 0.451 17 G N 0.175 108.938 108.800 -0.062 0.000 2.985 17 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.209 17 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.209 17 G C 0.179 175.077 174.900 -0.003 0.000 1.165 17 G CA -0.372 44.724 45.100 -0.006 0.000 0.776 17 G HN 0.008 nan 8.290 nan 0.000 0.541 18 L N 1.058 122.270 121.223 -0.018 0.000 2.453 18 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 18 L C -1.045 175.806 176.870 -0.031 0.000 1.182 18 L CA -1.707 53.090 54.840 -0.072 0.000 0.858 18 L CB 1.594 43.563 42.059 -0.150 0.000 1.120 18 L HN -0.111 nan 8.230 nan 0.000 0.474 19 P HA -0.148 nan 4.420 nan 0.000 0.218 19 P C 0.846 178.113 177.300 -0.055 0.000 1.148 19 P CA 1.084 64.157 63.100 -0.045 0.000 0.822 19 P CB 0.375 32.048 31.700 -0.044 0.000 0.784 20 E N -1.887 118.254 120.200 -0.099 0.000 2.106 20 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 20 E C 1.885 178.456 176.600 -0.049 0.000 0.984 20 E CA 0.966 57.319 56.400 -0.079 0.000 0.806 20 E CB -1.056 28.571 29.700 -0.122 0.000 0.750 20 E HN 0.350 nan 8.360 nan 0.000 0.458 21 Y N 1.616 121.854 120.300 -0.103 0.000 2.163 21 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 21 Y C 1.688 177.565 175.900 -0.040 0.000 1.136 21 Y CA 1.633 59.696 58.100 -0.061 0.000 1.147 21 Y CB 0.084 38.509 38.460 -0.059 0.000 0.987 21 Y HN -0.145 nan 8.280 nan 0.000 0.509 22 K N 0.029 120.355 120.400 -0.122 0.000 2.057 22 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 22 K C 2.360 178.847 176.600 -0.189 0.000 1.049 22 K CA 1.110 57.299 56.287 -0.163 0.000 0.931 22 K CB -0.460 32.032 32.500 -0.014 0.000 0.714 22 K HN 0.415 nan 8.250 nan 0.000 0.440 23 A N 1.193 123.935 122.820 -0.130 0.000 1.908 23 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 23 A C 2.386 179.895 177.584 -0.125 0.000 1.181 23 A CA 1.709 53.686 52.037 -0.100 0.000 0.627 23 A CB -0.725 18.235 19.000 -0.067 0.000 0.818 23 A HN 0.089 nan 8.150 nan 0.000 0.445 24 V N 0.102 119.904 119.914 -0.188 0.000 2.358 24 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 24 V C 2.513 178.524 176.094 -0.139 0.000 1.047 24 V CA 2.204 64.397 62.300 -0.178 0.000 1.035 24 V CB -0.651 31.032 31.823 -0.233 0.000 0.658 24 V HN 0.587 nan 8.190 nan 0.000 0.452 25 K N 0.322 120.527 120.400 -0.324 0.000 2.057 25 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 25 K C 2.255 178.770 176.600 -0.141 0.000 1.049 25 K CA 1.539 57.669 56.287 -0.261 0.000 0.931 25 K CB -0.306 31.966 32.500 -0.380 0.000 0.714 25 K HN 0.430 nan 8.250 nan 0.000 0.440 26 A N 1.042 123.785 122.820 -0.127 0.000 1.902 26 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 26 A C 2.271 179.818 177.584 -0.063 0.000 1.181 26 A CA 1.961 53.950 52.037 -0.080 0.000 0.623 26 A CB -0.594 18.367 19.000 -0.064 0.000 0.818 26 A HN 0.448 nan 8.150 nan 0.000 0.443 27 A N -0.451 122.349 122.820 -0.035 0.000 1.968 27 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 27 A C 2.041 179.592 177.584 -0.056 0.000 1.169 27 A CA 2.129 54.169 52.037 0.004 0.000 0.638 27 A CB -0.310 18.741 19.000 0.086 0.000 0.812 27 A HN 0.459 nan 8.150 nan 0.000 0.446 28 K N 0.405 120.758 120.400 -0.077 0.000 2.103 28 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 28 K C 1.197 177.622 176.600 -0.293 0.000 1.052 28 K CA 1.679 57.757 56.287 -0.349 0.000 0.945 28 K CB -0.289 32.035 32.500 -0.293 0.000 0.722 28 K HN 0.323 nan 8.250 nan 0.000 0.443 29 D N 0.340 120.638 120.400 -0.170 0.000 2.123 29 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 29 D C 1.728 177.954 176.300 -0.124 0.000 0.992 29 D CA 1.599 55.521 54.000 -0.130 0.000 0.833 29 D CB -0.384 40.364 40.800 -0.087 0.000 0.954 29 D HN 0.343 nan 8.370 nan 0.000 0.455 30 A N 0.527 123.279 122.820 -0.113 0.000 1.933 30 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 30 A C 2.361 179.876 177.584 -0.114 0.000 1.175 30 A CA 0.919 52.902 52.037 -0.090 0.000 0.628 30 A CB -0.665 18.297 19.000 -0.064 0.000 0.814 30 A HN 0.209 nan 8.150 nan 0.000 0.444 31 I N -0.243 120.215 120.570 -0.187 0.000 2.113 31 I HA -0.282 3.888 4.170 -0.000 0.000 0.238 31 I C 2.995 179.001 176.117 -0.185 0.000 1.070 31 I CA 1.108 62.272 61.300 -0.227 0.000 1.332 31 I CB -0.534 37.190 38.000 -0.459 0.000 1.044 31 I HN 0.340 nan 8.210 nan 0.000 0.402 32 A N 0.775 123.469 122.820 -0.210 0.000 1.997 32 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 32 A C 2.363 179.897 177.584 -0.083 0.000 1.172 32 A CA 2.224 54.178 52.037 -0.138 0.000 0.645 32 A CB -0.779 18.142 19.000 -0.132 0.000 0.813 32 A HN 0.510 nan 8.150 nan 0.000 0.454 33 A N -1.366 121.407 122.820 -0.077 0.000 2.178 33 A HA 0.224 4.544 4.320 -0.000 0.000 0.211 33 A C 0.606 178.167 177.584 -0.039 0.000 1.157 33 A CA 0.783 52.790 52.037 -0.050 0.000 0.780 33 A CB -0.197 18.776 19.000 -0.045 0.000 0.828 33 A HN 0.458 nan 8.150 nan 0.000 0.476 34 D N -0.843 119.530 120.400 -0.044 0.000 2.427 34 D HA 0.597 5.237 4.640 -0.000 0.000 0.226 34 D C 1.093 177.384 176.300 -0.016 0.000 1.076 34 D CA 0.352 54.336 54.000 -0.026 0.000 0.849 34 D CB 1.278 42.062 40.800 -0.026 0.000 1.052 34 D HN 0.080 nan 8.370 nan 0.000 0.515 35 A N 3.722 126.538 122.820 -0.006 0.000 1.986 35 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 35 A C 1.886 179.480 177.584 0.017 0.000 1.171 35 A CA 1.707 53.746 52.037 0.004 0.000 0.640 35 A CB -0.435 18.568 19.000 0.005 0.000 0.811 35 A HN 0.748 nan 8.150 nan 0.000 0.451 36 E N -0.395 119.815 120.200 0.017 0.000 2.028 36 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 36 E C 2.169 178.797 176.600 0.047 0.000 0.984 36 E CA 0.901 57.318 56.400 0.029 0.000 0.800 36 E CB -0.276 29.437 29.700 0.022 0.000 0.758 36 E HN 0.505 nan 8.360 nan 0.000 0.448 37 A N 0.521 123.363 122.820 0.037 0.000 1.933 37 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 37 A C 2.372 180.000 177.584 0.075 0.000 1.175 37 A CA 1.696 53.765 52.037 0.054 0.000 0.628 37 A CB -0.614 18.391 19.000 0.008 0.000 0.814 37 A HN 0.283 nan 8.150 nan 0.000 0.444 38 S N -0.450 115.270 115.700 0.032 0.000 2.370 38 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 38 S C 2.130 176.802 174.600 0.120 0.000 1.033 38 S CA 1.592 59.818 58.200 0.043 0.000 1.011 38 S CB -0.200 63.005 63.200 0.008 0.000 0.852 38 S HN 0.547 nan 8.310 nan 0.000 0.457 39 K N 1.282 121.743 120.400 0.102 0.000 2.031 39 K HA 0.093 4.413 4.320 -0.000 0.000 0.205 39 K C 2.006 178.700 176.600 0.157 0.000 1.049 39 K CA 0.943 57.297 56.287 0.112 0.000 0.939 39 K CB -0.512 32.036 32.500 0.080 0.000 0.717 39 K HN 0.358 nan 8.250 nan 0.000 0.438 40 I N 0.477 121.148 120.570 0.169 0.000 2.151 40 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 40 I C 2.366 178.635 176.117 0.254 0.000 1.080 40 I CA 1.340 62.772 61.300 0.221 0.000 1.339 40 I CB -0.390 37.728 38.000 0.197 0.000 1.039 40 I HN 0.050 nan 8.210 nan 0.000 0.409 41 F N 1.778 121.791 119.950 0.104 0.000 2.095 41 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 41 F C 2.657 178.510 175.800 0.089 0.000 1.104 41 F CA 2.203 60.264 58.000 0.101 0.000 1.232 41 F CB -0.549 38.437 39.000 -0.024 0.000 0.987 41 F HN -0.015 nan 8.300 nan 0.000 0.475 42 T N -0.107 114.577 114.554 0.216 0.000 2.684 42 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 42 T C 1.480 176.207 174.700 0.046 0.000 1.036 42 T CA 1.715 63.882 62.100 0.110 0.000 1.148 42 T CB -0.509 68.430 68.868 0.119 0.000 0.863 42 T HN 0.225 nan 8.240 nan 0.000 0.436 43 D N 0.008 120.472 120.400 0.107 0.000 2.104 43 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 43 D C 1.782 178.049 176.300 -0.056 0.000 0.994 43 D CA 1.031 55.121 54.000 0.150 0.000 0.830 43 D CB -0.517 40.502 40.800 0.364 0.000 0.959 43 D HN 0.341 nan 8.370 nan 0.000 0.452 44 Y N 1.016 121.047 120.300 -0.447 0.000 2.181 44 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 44 Y C 2.154 177.786 175.900 -0.446 0.000 1.146 44 Y CA 0.715 58.323 58.100 -0.820 0.000 1.164 44 Y CB -0.672 37.412 38.460 -0.627 0.000 0.982 44 Y HN -0.109 nan 8.280 nan 0.000 0.515 45 L N 0.095 121.077 121.223 -0.402 0.000 2.051 45 L HA -0.264 4.076 4.340 -0.000 0.000 0.214 45 L C 2.607 179.366 176.870 -0.187 0.000 1.076 45 L CA 2.251 56.901 54.840 -0.317 0.000 0.758 45 L CB -1.403 40.539 42.059 -0.195 0.000 0.890 45 L HN 0.306 nan 8.230 nan 0.000 0.433 46 A N -2.194 120.567 122.820 -0.099 0.000 2.066 46 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 46 A C 2.141 179.739 177.584 0.023 0.000 1.157 46 A CA 0.824 52.852 52.037 -0.016 0.000 0.670 46 A CB -0.826 18.203 19.000 0.048 0.000 0.804 46 A HN 0.405 nan 8.150 nan 0.000 0.453 47 F N 0.347 120.183 119.950 -0.189 0.000 2.502 47 F HA -0.068 4.459 4.527 0.000 0.000 0.298 47 F C 2.241 177.967 175.800 -0.123 0.000 1.111 47 F CA 1.293 59.213 58.000 -0.133 0.000 1.445 47 F CB -0.050 38.786 39.000 -0.274 0.000 1.081 47 F HN 0.206 nan 8.300 nan 0.000 0.558 48 Q N 1.032 120.680 119.800 -0.253 0.000 2.124 48 Q HA -0.222 4.117 4.340 -0.000 0.000 0.202 48 Q C 2.224 178.098 176.000 -0.211 0.000 0.977 48 Q CA 1.869 57.513 55.803 -0.266 0.000 0.850 48 Q CB -0.408 28.197 28.738 -0.222 0.000 0.901 48 Q HN 0.713 nan 8.270 nan 0.000 0.429 49 E N -0.242 119.866 120.200 -0.154 0.000 2.268 49 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 49 E C 1.103 177.622 176.600 -0.135 0.000 0.995 49 E CA 0.841 57.174 56.400 -0.112 0.000 0.836 49 E CB -0.132 29.531 29.700 -0.061 0.000 0.763 49 E HN 0.436 nan 8.360 nan 0.000 0.491 50 E N 0.874 120.944 120.200 -0.216 0.000 2.285 50 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 50 E C 2.057 178.519 176.600 -0.231 0.000 0.997 50 E CA 0.545 56.817 56.400 -0.214 0.000 0.845 50 E CB -0.046 29.489 29.700 -0.276 0.000 0.782 50 E HN 0.393 nan 8.360 nan 0.000 0.491 51 I N -0.334 120.068 120.570 -0.280 0.000 3.428 51 I HA -0.067 4.103 4.170 -0.000 0.000 0.286 51 I C 1.511 177.508 176.117 -0.201 0.000 1.287 51 I CA 1.043 62.211 61.300 -0.220 0.000 1.396 51 I CB -0.379 37.559 38.000 -0.102 0.000 1.062 51 I HN 0.034 nan 8.210 nan 0.000 0.471 52 Q N 1.338 121.041 119.800 -0.161 0.000 1.984 52 Q HA -0.090 4.250 4.340 -0.000 0.000 0.196 52 Q C 1.971 177.899 176.000 -0.120 0.000 0.975 52 Q CA 1.076 56.806 55.803 -0.122 0.000 0.827 52 Q CB -0.108 28.575 28.738 -0.092 0.000 0.894 52 Q HN 0.440 nan 8.270 nan 0.000 0.438 53 K N 0.646 120.983 120.400 -0.105 0.000 2.334 53 K HA -0.212 4.108 4.320 -0.000 0.000 0.204 53 K C 1.655 178.181 176.600 -0.124 0.000 1.043 53 K CA 0.699 56.933 56.287 -0.089 0.000 0.933 53 K CB -0.223 32.241 32.500 -0.059 0.000 0.734 53 K HN 0.060 nan 8.250 nan 0.000 0.479 54 L N 0.690 121.792 121.223 -0.202 0.000 2.642 54 L HA -0.017 4.323 4.340 -0.000 0.000 0.236 54 L C 0.799 177.556 176.870 -0.187 0.000 1.169 54 L CA 0.475 55.147 54.840 -0.281 0.000 0.851 54 L CB -1.210 40.548 42.059 -0.503 0.000 0.968 54 L HN 0.070 nan 8.230 nan 0.000 0.453 62 D N 1.798 122.236 120.400 0.064 0.000 2.365 62 D HA 0.368 5.008 4.640 -0.000 0.000 0.237 62 D C 0.948 177.346 176.300 0.164 0.000 1.190 62 D CA -0.012 54.048 54.000 0.099 0.000 0.867 62 D CB 1.628 42.478 40.800 0.084 0.000 1.050 62 D HN 0.401 nan 8.370 nan 0.000 0.491 63 A N 3.312 126.202 122.820 0.117 0.000 1.968 63 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 63 A C 2.160 179.814 177.584 0.116 0.000 1.169 63 A CA 1.186 53.285 52.037 0.102 0.000 0.638 63 A CB -0.148 18.891 19.000 0.064 0.000 0.812 63 A HN 0.543 nan 8.150 nan 0.000 0.446 64 S N -1.505 114.278 115.700 0.138 0.000 2.357 64 S HA -0.111 4.359 4.470 -0.000 0.000 0.221 64 S C 1.718 176.437 174.600 0.198 0.000 1.031 64 S CA 1.363 59.645 58.200 0.137 0.000 0.982 64 S CB -0.476 62.806 63.200 0.138 0.000 0.853 64 S HN 0.580 nan 8.310 nan 0.000 0.458 65 F N 2.808 122.836 119.950 0.130 0.000 2.134 65 F HA -0.163 4.364 4.527 0.000 0.000 0.299 65 F C 2.367 178.288 175.800 0.201 0.000 1.097 65 F CA 2.184 60.312 58.000 0.214 0.000 1.264 65 F CB -0.704 38.389 39.000 0.155 0.000 1.001 65 F HN 0.378 nan 8.300 nan 0.000 0.479 66 Q N 1.110 121.051 119.800 0.236 0.000 2.079 66 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 66 Q C 2.084 178.058 176.000 -0.044 0.000 0.974 66 Q CA 2.011 57.873 55.803 0.097 0.000 0.840 66 Q CB -1.262 27.561 28.738 0.141 0.000 0.898 66 Q HN 0.333 nan 8.270 nan 0.000 0.430 67 A N 0.931 123.737 122.820 -0.024 0.000 1.883 67 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 67 A C 1.261 178.745 177.584 -0.166 0.000 1.186 67 A CA 1.260 53.253 52.037 -0.074 0.000 0.624 67 A CB -0.534 18.442 19.000 -0.040 0.000 0.822 67 A HN 0.398 nan 8.150 nan 0.000 0.444 71 G N 0.838 109.485 108.800 -0.256 0.000 2.404 71 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 71 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 71 G C 1.173 175.852 174.900 -0.367 0.000 1.174 71 G CA 0.745 45.648 45.100 -0.327 0.000 0.780 71 G HN 0.176 nan 8.290 nan 0.000 0.537 72 F N 1.578 121.321 119.950 -0.346 0.000 2.269 72 F HA 0.021 4.547 4.527 -0.000 0.000 0.301 72 F C 2.842 178.389 175.800 -0.423 0.000 1.082 72 F CA 0.648 58.404 58.000 -0.406 0.000 1.360 72 F CB -0.016 38.667 39.000 -0.528 0.000 1.041 72 F HN 0.221 nan 8.300 nan 0.000 0.512 73 G N -0.070 108.623 108.800 -0.178 0.000 2.404 73 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 73 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 73 G C 1.812 176.626 174.900 -0.144 0.000 1.174 73 G CA 0.457 45.441 45.100 -0.193 0.000 0.780 73 G HN 0.101 nan 8.290 nan 0.000 0.537 74 K N 0.450 120.774 120.400 -0.126 0.000 2.057 74 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 74 K C 2.604 179.154 176.600 -0.084 0.000 1.050 74 K CA 0.878 57.106 56.287 -0.097 0.000 0.935 74 K CB -0.450 31.989 32.500 -0.102 0.000 0.715 74 K HN 0.400 nan 8.250 nan 0.000 0.439 75 Q N 0.318 120.056 119.800 -0.103 0.000 2.181 75 Q HA -0.130 4.210 4.340 -0.000 0.000 0.205 75 Q C 2.240 178.230 176.000 -0.017 0.000 0.980 75 Q CA 1.209 56.975 55.803 -0.061 0.000 0.862 75 Q CB -0.196 28.509 28.738 -0.055 0.000 0.905 75 Q HN 0.335 nan 8.270 nan 0.000 0.429 76 I N 0.402 120.945 120.570 -0.046 0.000 2.193 76 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 76 I C 2.331 178.470 176.117 0.036 0.000 1.084 76 I CA 0.818 62.123 61.300 0.008 0.000 1.365 76 I CB -0.161 37.772 38.000 -0.113 0.000 1.064 76 I HN 0.102 nan 8.210 nan 0.000 0.410 77 Q N 0.453 120.247 119.800 -0.009 0.000 2.226 77 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 77 Q C 2.175 178.182 176.000 0.012 0.000 0.975 77 Q CA 1.516 57.322 55.803 0.006 0.000 0.866 77 Q CB -0.614 28.114 28.738 -0.016 0.000 0.915 77 Q HN 0.597 nan 8.270 nan 0.000 0.440 78 G N 0.566 109.368 108.800 0.003 0.000 2.712 78 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.212 78 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.212 78 G C 0.615 175.527 174.900 0.020 0.000 1.142 78 G CA -0.183 44.919 45.100 0.004 0.000 0.789 78 G HN 0.149 nan 8.290 nan 0.000 0.535 79 N N 0.285 119.009 118.700 0.040 0.000 2.446 79 N HA 0.216 4.956 4.740 -0.000 0.000 0.265 79 N C 0.820 176.371 175.510 0.068 0.000 0.975 79 N CA -0.269 52.812 53.050 0.053 0.000 0.928 79 N CB 1.816 40.346 38.487 0.070 0.000 1.160 79 N HN -0.120 nan 8.380 nan 0.000 0.495 80 S N 3.385 119.115 115.700 0.050 0.000 2.368 80 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 80 S C 1.943 176.582 174.600 0.064 0.000 1.029 80 S CA 0.763 58.994 58.200 0.052 0.000 0.988 80 S CB 0.000 63.220 63.200 0.033 0.000 0.838 80 S HN 0.577 nan 8.310 nan 0.000 0.462 81 L N 1.030 122.285 121.223 0.053 0.000 2.046 81 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 81 L C 2.235 179.159 176.870 0.089 0.000 1.077 81 L CA 1.057 55.923 54.840 0.043 0.000 0.747 81 L CB -0.635 41.425 42.059 0.003 0.000 0.896 81 L HN 0.300 nan 8.230 nan 0.000 0.432 82 L N -0.503 120.801 121.223 0.135 0.000 2.027 82 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 82 L C 2.839 179.936 176.870 0.378 0.000 1.074 82 L CA 1.579 56.580 54.840 0.268 0.000 0.745 82 L CB -0.668 41.578 42.059 0.312 0.000 0.898 82 L HN 0.356 nan 8.230 nan 0.000 0.433 83 S N -0.655 115.200 115.700 0.258 0.000 2.423 83 S HA -0.196 4.274 4.470 -0.000 0.000 0.231 83 S C 1.733 176.449 174.600 0.193 0.000 1.014 83 S CA 1.165 59.506 58.200 0.235 0.000 0.965 83 S CB -0.224 63.055 63.200 0.133 0.000 0.785 83 S HN 0.379 nan 8.310 nan 0.000 0.495 84 E N 1.490 121.779 120.200 0.148 0.000 2.072 84 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 84 E C 1.609 178.267 176.600 0.097 0.000 0.985 84 E CA 0.950 57.409 56.400 0.099 0.000 0.801 84 E CB -0.589 29.151 29.700 0.067 0.000 0.750 84 E HN 0.500 nan 8.360 nan 0.000 0.452 85 F N -0.009 119.917 119.950 -0.039 0.000 2.069 85 F HA -0.146 4.381 4.527 0.001 0.000 0.298 85 F C 1.759 177.484 175.800 -0.125 0.000 1.113 85 F CA 1.751 59.658 58.000 -0.156 0.000 1.214 85 F CB -0.607 38.200 39.000 -0.322 0.000 0.978 85 F HN 0.074 nan 8.300 nan 0.000 0.474 86 F N 0.232 120.205 119.950 0.039 0.000 2.171 86 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 86 F C 2.547 178.288 175.800 -0.098 0.000 1.090 86 F CA 1.817 59.783 58.000 -0.057 0.000 1.293 86 F CB -1.157 37.925 39.000 0.138 0.000 1.013 86 F HN -0.080 nan 8.300 nan 0.000 0.486 87 T N -0.622 114.003 114.554 0.119 0.000 2.746 87 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 87 T C 1.919 176.614 174.700 -0.009 0.000 1.039 87 T CA 1.275 63.410 62.100 0.058 0.000 1.142 87 T CB -0.125 68.779 68.868 0.061 0.000 0.866 87 T HN -0.046 nan 8.240 nan 0.000 0.444 88 K N 1.188 121.544 120.400 -0.072 0.000 2.062 88 K HA 0.038 4.358 4.320 -0.000 0.000 0.205 88 K C 2.319 178.826 176.600 -0.155 0.000 1.051 88 K CA 0.994 57.221 56.287 -0.100 0.000 0.941 88 K CB -0.460 31.971 32.500 -0.115 0.000 0.719 88 K HN 0.376 nan 8.250 nan 0.000 0.440 89 Q N 0.546 120.149 119.800 -0.330 0.000 2.135 89 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 89 Q C 2.200 178.139 176.000 -0.102 0.000 0.981 89 Q CA 1.713 57.315 55.803 -0.336 0.000 0.856 89 Q CB -0.001 28.328 28.738 -0.682 0.000 0.902 89 Q HN 0.385 nan 8.270 nan 0.000 0.425 90 Q N -0.224 119.552 119.800 -0.039 0.000 2.046 90 Q HA -0.235 4.105 4.340 -0.000 0.000 0.200 90 Q C 2.118 178.142 176.000 0.040 0.000 0.975 90 Q CA 1.730 57.548 55.803 0.026 0.000 0.836 90 Q CB 0.021 28.787 28.738 0.047 0.000 0.896 90 Q HN 0.539 nan 8.270 nan 0.000 0.428 91 Q N 0.074 119.899 119.800 0.042 0.000 2.112 91 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 91 Q C 2.154 178.263 176.000 0.182 0.000 0.987 91 Q CA 1.557 57.416 55.803 0.094 0.000 0.858 91 Q CB -0.204 28.588 28.738 0.090 0.000 0.905 91 Q HN 0.300 nan 8.270 nan 0.000 0.420 92 L N 0.558 121.858 121.223 0.128 0.000 2.017 92 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 92 L C 2.161 179.136 176.870 0.176 0.000 1.073 92 L CA 2.177 57.114 54.840 0.162 0.000 0.745 92 L CB -0.932 41.168 42.059 0.068 0.000 0.894 92 L HN 0.141 nan 8.230 nan 0.000 0.432 93 A N -0.638 122.245 122.820 0.105 0.000 1.986 93 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 93 A C 2.201 179.835 177.584 0.084 0.000 1.171 93 A CA 2.202 54.292 52.037 0.089 0.000 0.640 93 A CB -0.881 18.159 19.000 0.066 0.000 0.811 93 A HN 0.489 nan 8.150 nan 0.000 0.451 94 I N -2.138 118.473 120.570 0.069 0.000 2.286 94 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 94 I C 2.235 178.336 176.117 -0.027 0.000 1.104 94 I CA 1.167 62.468 61.300 0.001 0.000 1.397 94 I CB -0.453 37.514 38.000 -0.056 0.000 1.072 94 I HN 0.416 nan 8.210 nan 0.000 0.417 95 Y N 0.038 120.351 120.300 0.023 0.000 2.114 95 Y HA -0.230 4.319 4.550 -0.000 0.000 0.284 95 Y C 2.389 178.303 175.900 0.024 0.000 1.143 95 Y CA 1.611 59.724 58.100 0.022 0.000 1.135 95 Y CB -0.571 37.904 38.460 0.025 0.000 0.980 95 Y HN 0.030 nan 8.280 nan 0.000 0.499 96 L N -1.052 120.297 121.223 0.210 0.000 2.079 96 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 96 L C 2.665 179.595 176.870 0.101 0.000 1.081 96 L CA 1.779 56.701 54.840 0.136 0.000 0.752 96 L CB -0.703 41.428 42.059 0.118 0.000 0.896 96 L HN 0.245 nan 8.230 nan 0.000 0.433 97 S N -0.561 115.189 115.700 0.083 0.000 2.387 97 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 97 S C 1.529 176.159 174.600 0.048 0.000 1.026 97 S CA 1.527 59.765 58.200 0.063 0.000 0.972 97 S CB -0.155 63.073 63.200 0.046 0.000 0.814 97 S HN 0.381 nan 8.310 nan 0.000 0.477 98 D N 0.989 121.407 120.400 0.029 0.000 2.092 98 D HA -0.086 4.554 4.640 -0.000 0.000 0.193 98 D C 1.962 178.279 176.300 0.027 0.000 0.994 98 D CA 1.646 55.653 54.000 0.012 0.000 0.828 98 D CB -0.133 40.655 40.800 -0.020 0.000 0.963 98 D HN 0.333 nan 8.370 nan 0.000 0.450 99 I N 0.739 121.337 120.570 0.046 0.000 2.179 99 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 99 I C 2.319 178.438 176.117 0.003 0.000 1.088 99 I CA 1.225 62.539 61.300 0.024 0.000 1.357 99 I CB -1.060 36.962 38.000 0.037 0.000 1.051 99 I HN 0.177 nan 8.210 nan 0.000 0.409 100 E N 1.007 121.241 120.200 0.056 0.000 2.097 100 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 100 E C 2.202 178.888 176.600 0.142 0.000 1.000 100 E CA 1.575 58.056 56.400 0.135 0.000 0.804 100 E CB 0.066 29.882 29.700 0.194 0.000 0.740 100 E HN 0.320 nan 8.360 nan 0.000 0.454 101 K N 0.042 120.496 120.400 0.090 0.000 2.032 101 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 101 K C 2.073 178.695 176.600 0.038 0.000 1.048 101 K CA 1.622 57.953 56.287 0.073 0.000 0.927 101 K CB -0.124 32.401 32.500 0.041 0.000 0.712 101 K HN 0.172 nan 8.250 nan 0.000 0.441 102 I N 0.175 120.743 120.570 -0.004 0.000 2.142 102 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 102 I C 2.116 178.174 176.117 -0.098 0.000 1.078 102 I CA 1.122 62.399 61.300 -0.038 0.000 1.343 102 I CB -0.351 37.623 38.000 -0.044 0.000 1.046 102 I HN -0.039 nan 8.210 nan 0.000 0.405 103 V N 0.144 119.936 119.914 -0.203 0.000 2.490 103 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 103 V C 1.592 177.394 176.094 -0.486 0.000 1.061 103 V CA 1.839 63.872 62.300 -0.446 0.000 1.064 103 V CB -0.555 30.814 31.823 -0.758 0.000 0.670 103 V HN 0.307 nan 8.190 nan 0.000 0.461 104 F N -0.586 119.356 119.950 -0.013 0.000 2.661 104 F HA 0.284 4.810 4.527 -0.000 0.000 0.306 104 F C 1.797 177.591 175.800 -0.010 0.000 1.094 104 F CA -0.314 57.678 58.000 -0.013 0.000 1.254 104 F CB -0.144 38.849 39.000 -0.010 0.000 1.040 104 F HN 0.110 nan 8.300 nan 0.000 0.562 105 E N 2.238 122.505 120.200 0.113 0.000 2.097 105 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 105 E C -0.862 175.775 176.600 0.061 0.000 1.000 105 E CA 1.988 58.428 56.400 0.068 0.000 0.804 105 E CB -1.191 28.525 29.700 0.026 0.000 0.740 105 E HN 0.175 nan 8.360 nan 0.000 0.454 106 P HA -0.103 nan 4.420 nan 0.000 0.220 106 P C 1.271 178.610 177.300 0.065 0.000 1.148 106 P CA 0.998 64.127 63.100 0.048 0.000 0.803 106 P CB 0.083 31.804 31.700 0.034 0.000 0.782 107 V N -0.593 119.385 119.914 0.107 0.000 2.346 107 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 107 V C 2.369 178.491 176.094 0.046 0.000 1.037 107 V CA 2.007 64.356 62.300 0.081 0.000 1.029 107 V CB -1.538 30.340 31.823 0.092 0.000 0.663 107 V HN 0.115 nan 8.190 nan 0.000 0.454 108 S N -0.038 115.696 115.700 0.057 0.000 2.400 108 S HA -0.326 4.144 4.470 -0.000 0.000 0.234 108 S C 1.881 176.495 174.600 0.024 0.000 1.049 108 S CA 2.108 60.329 58.200 0.035 0.000 1.039 108 S CB -0.394 62.831 63.200 0.043 0.000 0.856 108 S HN 0.709 nan 8.310 nan 0.000 0.465 109 E N 0.393 120.609 120.200 0.026 0.000 2.268 109 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 109 E C 1.694 178.302 176.600 0.014 0.000 0.995 109 E CA 0.543 56.954 56.400 0.018 0.000 0.836 109 E CB -0.189 29.522 29.700 0.018 0.000 0.763 109 E HN 0.479 nan 8.360 nan 0.000 0.491 110 L N 0.732 121.964 121.223 0.015 0.000 2.465 110 L HA 0.014 4.353 4.340 -0.000 0.000 0.224 110 L C 1.006 177.879 176.870 0.004 0.000 1.145 110 L CA 0.254 55.100 54.840 0.010 0.000 0.834 110 L CB -0.101 41.964 42.059 0.011 0.000 0.944 110 L HN 0.052 nan 8.230 nan 0.000 0.451 111 L N 0.000 121.225 121.223 0.004 0.000 2.949 111 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 111 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 111 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502