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 3eod_1_A DATA FIRST_RESID 3 DATA SEQUENCE QPLVGKQILI VEDEQVFRSL LDSWFSSLGA TTVLAADGVD ALELLGGFTP DATA SEQUENCE DLMICDIAXX XXXGLKLLEH IRNRGDQTPV LVISATENMA DIAKALRLGV DATA SEQUENCE EDVLLKPVXX XNRLREMVFA CLY 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.023 176.000 0.039 0.000 1.003 3 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 3 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 4 P HA 0.008 nan 4.420 nan 0.000 0.226 4 P C 0.895 178.306 177.300 0.186 0.000 1.153 4 P CA 0.777 64.014 63.100 0.228 0.000 0.777 4 P CB 0.338 32.341 31.700 0.505 0.000 0.794 5 L N -1.415 119.856 121.223 0.079 0.000 2.818 5 L HA 0.174 4.513 4.340 -0.002 0.000 0.243 5 L C 0.203 177.073 176.870 -0.000 0.000 1.185 5 L CA -0.503 54.351 54.840 0.024 0.000 0.988 5 L CB 0.297 42.339 42.059 -0.028 0.000 1.292 5 L HN -0.269 nan 8.230 nan 0.000 0.519 6 V N 1.350 121.259 119.914 -0.009 0.000 2.599 6 V HA 0.159 4.277 4.120 -0.002 0.000 0.300 6 V C 1.452 177.530 176.094 -0.026 0.000 1.034 6 V CA 1.536 63.826 62.300 -0.017 0.000 1.115 6 V CB 0.738 32.549 31.823 -0.019 0.000 0.934 6 V HN 0.732 nan 8.190 nan 0.000 0.485 7 G N 4.032 112.821 108.800 -0.018 0.000 2.176 7 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.253 7 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.253 7 G C 0.168 175.060 174.900 -0.012 0.000 0.979 7 G CA -0.130 44.960 45.100 -0.018 0.000 0.641 7 G HN 0.529 nan 8.290 nan 0.000 0.530 8 K N 0.869 121.265 120.400 -0.007 0.000 2.159 8 K HA 0.522 4.840 4.320 -0.002 0.000 0.266 8 K C 0.233 176.832 176.600 -0.003 0.000 0.975 8 K CA -0.316 55.970 56.287 -0.002 0.000 0.865 8 K CB 1.408 33.913 32.500 0.009 0.000 1.087 8 K HN 0.505 nan 8.250 nan 0.000 0.446 9 Q N 2.537 122.334 119.800 -0.004 0.000 2.307 9 Q HA 0.452 4.791 4.340 -0.002 0.000 0.262 9 Q C -0.336 175.641 176.000 -0.039 0.000 0.961 9 Q CA -0.660 55.146 55.803 0.005 0.000 0.882 9 Q CB 1.527 30.301 28.738 0.060 0.000 1.264 9 Q HN 0.310 nan 8.270 nan 0.000 0.446 10 I N 3.357 123.870 120.570 -0.096 0.000 2.378 10 I HA 0.278 4.446 4.170 -0.002 0.000 0.291 10 I C -0.584 175.448 176.117 -0.141 0.000 0.992 10 I CA -0.935 60.226 61.300 -0.232 0.000 1.154 10 I CB 1.171 38.805 38.000 -0.611 0.000 1.315 10 I HN 0.501 nan 8.210 nan 0.000 0.448 11 L N 8.219 129.391 121.223 -0.085 0.000 2.264 11 L HA 0.560 4.898 4.340 -0.002 0.000 0.289 11 L C -0.651 176.178 176.870 -0.068 0.000 1.044 11 L CA 0.125 54.972 54.840 0.011 0.000 0.807 11 L CB 0.673 42.808 42.059 0.126 0.000 1.192 11 L HN 0.398 nan 8.230 nan 0.000 0.425 12 I N 6.001 126.537 120.570 -0.057 0.000 2.355 12 I HA 0.355 4.524 4.170 -0.002 0.000 0.288 12 I C -0.810 175.307 176.117 -0.000 0.000 0.999 12 I CA -0.665 60.604 61.300 -0.052 0.000 1.163 12 I CB 1.756 39.714 38.000 -0.071 0.000 1.316 12 I HN 0.256 nan 8.210 nan 0.000 0.454 13 V N 5.520 125.446 119.914 0.021 0.000 2.313 13 V HA 0.493 4.611 4.120 -0.002 0.000 0.278 13 V C -0.391 175.739 176.094 0.059 0.000 1.017 13 V CA -0.425 61.899 62.300 0.039 0.000 0.823 13 V CB 1.126 32.975 31.823 0.043 0.000 1.010 13 V HN 0.686 nan 8.190 nan 0.000 0.443 14 E N 2.926 123.164 120.200 0.063 0.000 2.311 14 E HA 0.308 4.656 4.350 -0.002 0.000 0.281 14 E C 0.012 176.665 176.600 0.088 0.000 0.905 14 E CA -0.424 56.037 56.400 0.102 0.000 0.778 14 E CB 1.972 31.746 29.700 0.124 0.000 1.240 14 E HN 0.466 nan 8.360 nan 0.000 0.410 15 D N 2.763 123.216 120.400 0.088 0.000 2.194 15 D HA -0.090 4.548 4.640 -0.002 0.000 0.204 15 D C -0.131 176.212 176.300 0.071 0.000 0.964 15 D CA 0.662 54.701 54.000 0.065 0.000 0.846 15 D CB 0.442 41.273 40.800 0.051 0.000 0.962 15 D HN 0.377 nan 8.370 nan 0.000 0.490 16 E N 1.125 121.386 120.200 0.102 0.000 2.152 16 E HA -0.033 4.316 4.350 -0.002 0.000 0.285 16 E C 0.744 177.414 176.600 0.116 0.000 1.043 16 E CA -0.181 56.280 56.400 0.102 0.000 0.839 16 E CB 1.187 30.952 29.700 0.110 0.000 1.069 16 E HN 0.212 nan 8.360 nan 0.000 0.399 17 Q N 3.659 123.507 119.800 0.080 0.000 2.096 17 Q HA -0.134 4.205 4.340 -0.002 0.000 0.204 17 Q C 1.604 177.653 176.000 0.082 0.000 0.982 17 Q CA 1.542 57.385 55.803 0.068 0.000 0.850 17 Q CB 0.106 28.873 28.738 0.047 0.000 0.901 17 Q HN 0.533 nan 8.270 nan 0.000 0.422 18 V N 0.627 120.600 119.914 0.098 0.000 2.295 18 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 18 V C 2.184 178.375 176.094 0.163 0.000 1.049 18 V CA 1.868 64.234 62.300 0.110 0.000 1.024 18 V CB -0.817 31.068 31.823 0.102 0.000 0.648 18 V HN 0.284 nan 8.190 nan 0.000 0.447 19 F N 0.972 120.938 119.950 0.026 0.000 2.259 19 F HA -0.053 4.474 4.527 0.000 0.000 0.298 19 F C 2.535 178.364 175.800 0.048 0.000 1.088 19 F CA 1.662 59.679 58.000 0.028 0.000 1.358 19 F CB -0.369 38.641 39.000 0.017 0.000 1.040 19 F HN -0.052 nan 8.300 nan 0.000 0.505 20 R N -0.225 120.303 120.500 0.047 0.000 2.083 20 R HA -0.162 4.177 4.340 -0.002 0.000 0.237 20 R C 2.319 178.597 176.300 -0.037 0.000 1.137 20 R CA 2.055 58.139 56.100 -0.026 0.000 0.951 20 R CB -0.526 29.794 30.300 0.033 0.000 0.851 20 R HN 0.229 nan 8.270 nan 0.000 0.434 21 S N 0.790 116.494 115.700 0.006 0.000 2.382 21 S HA -0.132 4.336 4.470 -0.002 0.000 0.228 21 S C 1.681 176.290 174.600 0.016 0.000 1.027 21 S CA 1.027 59.239 58.200 0.020 0.000 0.991 21 S CB -0.297 62.924 63.200 0.036 0.000 0.823 21 S HN 0.272 nan 8.310 nan 0.000 0.469 22 L N 1.924 123.140 121.223 -0.011 0.000 2.017 22 L HA 0.000 4.339 4.340 -0.002 0.000 0.208 22 L C 1.965 178.819 176.870 -0.026 0.000 1.073 22 L CA 1.641 56.474 54.840 -0.011 0.000 0.745 22 L CB -0.671 41.386 42.059 -0.003 0.000 0.894 22 L HN 0.275 nan 8.230 nan 0.000 0.432 23 L N -0.701 120.423 121.223 -0.166 0.000 2.046 23 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 23 L C 2.363 179.394 176.870 0.268 0.000 1.077 23 L CA 1.470 56.310 54.840 -0.000 0.000 0.747 23 L CB -0.788 41.185 42.059 -0.142 0.000 0.896 23 L HN 0.354 nan 8.230 nan 0.000 0.432 24 D N -0.451 120.030 120.400 0.135 0.000 2.092 24 D HA -0.226 4.413 4.640 -0.002 0.000 0.193 24 D C 2.354 178.752 176.300 0.165 0.000 0.994 24 D CA 1.743 55.829 54.000 0.143 0.000 0.828 24 D CB 0.042 40.880 40.800 0.064 0.000 0.963 24 D HN 0.103 nan 8.370 nan 0.000 0.450 25 S N -1.380 114.399 115.700 0.131 0.000 2.368 25 S HA -0.167 4.301 4.470 -0.002 0.000 0.225 25 S C 1.824 176.510 174.600 0.143 0.000 1.030 25 S CA 1.548 59.816 58.200 0.114 0.000 0.999 25 S CB -0.670 62.588 63.200 0.096 0.000 0.844 25 S HN 0.550 nan 8.310 nan 0.000 0.459 26 W N 0.770 122.063 121.300 -0.013 0.000 2.378 26 W HA -0.004 4.656 4.660 -0.001 0.000 0.313 26 W C 1.689 178.150 176.519 -0.097 0.000 1.197 26 W CA 1.409 58.702 57.345 -0.086 0.000 1.304 26 W CB -0.755 28.595 29.460 -0.183 0.000 1.148 26 W HN 0.335 nan 8.180 nan 0.000 0.494 27 F N 0.471 120.492 119.950 0.118 0.000 2.134 27 F HA -0.228 4.297 4.527 -0.003 0.000 0.299 27 F C 2.680 178.397 175.800 -0.139 0.000 1.097 27 F CA 1.975 59.924 58.000 -0.085 0.000 1.264 27 F CB -0.908 38.135 39.000 0.071 0.000 1.001 27 F HN -0.271 nan 8.300 nan 0.000 0.479 28 S N -0.544 115.229 115.700 0.121 0.000 2.402 28 S HA -0.184 4.285 4.470 -0.002 0.000 0.229 28 S C 2.200 176.784 174.600 -0.026 0.000 1.021 28 S CA 1.311 59.537 58.200 0.044 0.000 0.974 28 S CB -0.580 62.649 63.200 0.049 0.000 0.800 28 S HN 0.487 nan 8.310 nan 0.000 0.484 29 S N 1.430 117.086 115.700 -0.074 0.000 2.447 29 S HA 0.109 4.578 4.470 -0.002 0.000 0.233 29 S C 1.457 175.966 174.600 -0.152 0.000 1.006 29 S CA 0.561 58.699 58.200 -0.104 0.000 0.957 29 S CB -0.446 62.686 63.200 -0.112 0.000 0.773 29 S HN 0.460 nan 8.310 nan 0.000 0.507 30 L N 0.494 121.581 121.223 -0.226 0.000 2.592 30 L HA 0.363 4.702 4.340 -0.002 0.000 0.227 30 L C 1.901 178.720 176.870 -0.086 0.000 1.127 30 L CA 0.433 55.149 54.840 -0.206 0.000 0.884 30 L CB -0.234 41.591 42.059 -0.391 0.000 1.065 30 L HN 0.623 nan 8.230 nan 0.000 0.457 31 G N -0.179 108.587 108.800 -0.057 0.000 2.201 31 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.212 31 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.212 31 G C 0.433 175.329 174.900 -0.005 0.000 0.994 31 G CA -0.102 44.984 45.100 -0.023 0.000 0.644 31 G HN 0.426 nan 8.290 nan 0.000 0.508 32 A N 0.657 123.484 122.820 0.011 0.000 2.386 32 A HA 0.682 5.000 4.320 -0.002 0.000 0.248 32 A C 0.922 178.519 177.584 0.022 0.000 1.082 32 A CA 1.170 53.225 52.037 0.030 0.000 0.789 32 A CB 0.193 19.244 19.000 0.085 0.000 1.025 32 A HN 1.708 nan 8.150 nan 0.000 0.490 33 T N -0.235 114.323 114.554 0.008 0.000 2.799 33 T HA 0.581 4.930 4.350 -0.002 0.000 0.286 33 T C 0.064 174.759 174.700 -0.009 0.000 0.973 33 T CA 0.032 62.134 62.100 0.003 0.000 1.035 33 T CB 0.807 69.676 68.868 0.002 0.000 0.932 33 T HN 1.025 nan 8.240 nan 0.000 0.469 34 T N -0.080 114.467 114.554 -0.011 0.000 2.888 34 T HA 0.686 5.034 4.350 -0.002 0.000 0.284 34 T C -0.522 174.159 174.700 -0.032 0.000 1.017 34 T CA -0.819 61.261 62.100 -0.033 0.000 1.022 34 T CB 1.408 70.267 68.868 -0.014 0.000 1.013 34 T HN 0.578 nan 8.240 nan 0.000 0.465 35 V N 3.148 123.044 119.914 -0.031 0.000 2.531 35 V HA 0.551 4.670 4.120 -0.002 0.000 0.301 35 V C -0.788 175.290 176.094 -0.027 0.000 1.034 35 V CA -0.826 61.446 62.300 -0.047 0.000 0.865 35 V CB 1.384 33.158 31.823 -0.081 0.000 0.995 35 V HN 0.824 nan 8.190 nan 0.000 0.424 36 L N 4.025 125.229 121.223 -0.031 0.000 2.346 36 L HA 0.933 5.271 4.340 -0.002 0.000 0.276 36 L C 0.077 176.941 176.870 -0.010 0.000 1.006 36 L CA -0.322 54.509 54.840 -0.015 0.000 0.817 36 L CB 2.043 44.096 42.059 -0.010 0.000 1.272 36 L HN 0.753 nan 8.230 nan 0.000 0.421 37 A N 1.426 124.250 122.820 0.007 0.000 2.359 37 A HA 0.778 5.096 4.320 -0.002 0.000 0.303 37 A C 0.447 178.044 177.584 0.021 0.000 1.066 37 A CA 0.021 52.065 52.037 0.012 0.000 0.730 37 A CB 1.587 20.601 19.000 0.023 0.000 1.211 37 A HN 0.839 nan 8.150 nan 0.000 0.439 38 A N 1.607 124.438 122.820 0.019 0.000 2.067 38 A HA 0.215 4.533 4.320 -0.002 0.000 0.217 38 A C 0.625 178.226 177.584 0.029 0.000 1.156 38 A CA 1.634 53.687 52.037 0.027 0.000 0.683 38 A CB -0.238 18.776 19.000 0.022 0.000 0.808 38 A HN 0.808 nan 8.150 nan 0.000 0.455 39 D N -2.535 117.879 120.400 0.025 0.000 2.391 39 D HA 0.502 5.141 4.640 -0.002 0.000 0.245 39 D C 1.226 177.543 176.300 0.029 0.000 1.069 39 D CA 0.207 54.221 54.000 0.025 0.000 0.831 39 D CB 1.486 42.296 40.800 0.018 0.000 1.204 39 D HN -0.034 nan 8.370 nan 0.000 0.503 40 G N 1.816 110.635 108.800 0.033 0.000 2.432 40 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.219 40 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.219 40 G C 1.363 176.284 174.900 0.035 0.000 1.135 40 G CA 0.613 45.736 45.100 0.038 0.000 0.767 40 G HN 0.456 nan 8.290 nan 0.000 0.550 41 V N 1.173 121.103 119.914 0.026 0.000 2.379 41 V HA -0.111 4.008 4.120 -0.002 0.000 0.245 41 V C 2.514 178.616 176.094 0.013 0.000 1.044 41 V CA 1.961 64.270 62.300 0.015 0.000 1.036 41 V CB -0.349 31.479 31.823 0.007 0.000 0.664 41 V HN 0.229 nan 8.190 nan 0.000 0.453 42 D N 0.749 121.158 120.400 0.016 0.000 2.123 42 D HA -0.141 4.498 4.640 -0.002 0.000 0.196 42 D C 2.216 178.534 176.300 0.030 0.000 0.992 42 D CA 1.692 55.701 54.000 0.015 0.000 0.833 42 D CB -0.329 40.476 40.800 0.010 0.000 0.954 42 D HN 0.437 nan 8.370 nan 0.000 0.455 43 A N 0.470 123.315 122.820 0.042 0.000 1.930 43 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 43 A C 2.123 179.754 177.584 0.079 0.000 1.175 43 A CA 0.878 52.958 52.037 0.071 0.000 0.627 43 A CB -0.678 18.362 19.000 0.067 0.000 0.815 43 A HN 0.241 nan 8.150 nan 0.000 0.443 44 L N 0.203 121.456 121.223 0.050 0.000 2.012 44 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 44 L C 2.270 179.162 176.870 0.037 0.000 1.073 44 L CA 2.700 57.563 54.840 0.038 0.000 0.748 44 L CB -0.645 41.420 42.059 0.011 0.000 0.891 44 L HN 0.609 nan 8.230 nan 0.000 0.431 45 E N -0.915 119.302 120.200 0.029 0.000 2.077 45 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 45 E C 2.193 178.830 176.600 0.060 0.000 0.989 45 E CA 1.345 57.761 56.400 0.027 0.000 0.800 45 E CB -0.120 29.586 29.700 0.010 0.000 0.746 45 E HN 0.420 nan 8.360 nan 0.000 0.452 46 L N 0.675 121.950 121.223 0.088 0.000 2.079 46 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 46 L C 2.296 179.365 176.870 0.332 0.000 1.081 46 L CA 1.369 56.299 54.840 0.150 0.000 0.752 46 L CB -0.452 41.691 42.059 0.139 0.000 0.896 46 L HN 0.243 nan 8.230 nan 0.000 0.433 47 L N -1.096 120.274 121.223 0.244 0.000 2.456 47 L HA -0.067 4.271 4.340 -0.002 0.000 0.224 47 L C 2.088 179.006 176.870 0.080 0.000 1.148 47 L CA 0.721 55.637 54.840 0.127 0.000 0.825 47 L CB -0.789 41.279 42.059 0.015 0.000 0.937 47 L HN 0.378 nan 8.230 nan 0.000 0.450 48 G N -1.024 107.829 108.800 0.089 0.000 2.956 48 G HA2 0.099 4.058 3.960 -0.002 0.000 0.207 48 G HA3 0.099 4.058 3.960 -0.002 0.000 0.207 48 G C 1.144 176.089 174.900 0.074 0.000 1.162 48 G CA 0.591 45.724 45.100 0.056 0.000 0.796 48 G HN 0.474 nan 8.290 nan 0.000 0.527 49 G N -0.533 108.351 108.800 0.140 0.000 2.799 49 G HA2 0.445 4.404 3.960 -0.002 0.000 0.201 49 G HA3 0.445 4.404 3.960 -0.002 0.000 0.201 49 G C 0.002 175.046 174.900 0.241 0.000 1.142 49 G CA 0.018 45.205 45.100 0.145 0.000 0.910 49 G HN 0.496 nan 8.290 nan 0.000 0.710 50 F N -0.165 119.777 119.950 -0.012 0.000 2.711 50 F HA 0.751 5.276 4.527 -0.003 0.000 0.313 50 F C -1.559 174.232 175.800 -0.014 0.000 1.141 50 F CA -1.062 56.930 58.000 -0.014 0.000 0.941 50 F CB 1.714 40.704 39.000 -0.017 0.000 1.349 50 F HN -0.160 nan 8.300 nan 0.000 0.464 51 T N 2.878 117.142 114.554 -0.484 0.000 3.008 51 T HA 0.408 4.756 4.350 -0.002 0.000 0.328 51 T C -2.853 171.576 174.700 -0.453 0.000 1.020 51 T CA -1.064 60.721 62.100 -0.525 0.000 1.043 51 T CB 1.166 69.902 68.868 -0.220 0.000 1.010 51 T HN 0.420 nan 8.240 nan 0.000 0.466 52 P HA 0.363 nan 4.420 nan 0.000 0.276 52 P C 0.312 177.520 177.300 -0.153 0.000 1.261 52 P CA -0.429 62.518 63.100 -0.255 0.000 0.800 52 P CB 1.013 32.583 31.700 -0.216 0.000 1.066 53 D N -0.867 119.484 120.400 -0.082 0.000 2.277 53 D HA 0.056 4.694 4.640 -0.002 0.000 0.208 53 D C 0.365 176.633 176.300 -0.053 0.000 0.962 53 D CA 1.188 55.157 54.000 -0.053 0.000 0.865 53 D CB 0.223 41.010 40.800 -0.022 0.000 0.939 53 D HN 0.102 nan 8.370 nan 0.000 0.510 54 L N 0.004 121.180 121.223 -0.079 0.000 2.592 54 L HA 0.350 4.688 4.340 -0.002 0.000 0.258 54 L C -1.814 174.995 176.870 -0.102 0.000 0.926 54 L CA -0.477 54.320 54.840 -0.071 0.000 0.885 54 L CB 2.259 44.291 42.059 -0.045 0.000 1.380 54 L HN -0.245 nan 8.230 nan 0.000 0.415 55 M N 4.616 124.171 119.600 -0.074 0.000 2.294 55 M HA 0.660 5.138 4.480 -0.002 0.000 0.335 55 M C -1.598 174.682 176.300 -0.035 0.000 1.079 55 M CA -0.555 54.706 55.300 -0.065 0.000 0.982 55 M CB 1.390 33.960 32.600 -0.050 0.000 1.651 55 M HN 0.622 nan 8.290 nan 0.000 0.437 56 I N 5.241 125.788 120.570 -0.038 0.000 2.377 56 I HA 0.527 4.696 4.170 -0.002 0.000 0.293 56 I C -0.473 175.664 176.117 0.033 0.000 0.987 56 I CA -0.106 61.203 61.300 0.015 0.000 1.185 56 I CB 1.456 39.477 38.000 0.035 0.000 1.341 56 I HN 0.895 nan 8.210 nan 0.000 0.455 57 C N 2.576 121.908 119.300 0.054 0.000 3.318 57 C HA 0.722 5.180 4.460 -0.002 0.000 0.322 57 C C -1.177 173.857 174.990 0.073 0.000 1.398 57 C CA -0.803 58.252 59.018 0.061 0.000 1.339 57 C CB 1.816 29.582 27.740 0.043 0.000 1.668 57 C HN 0.748 nan 8.230 nan 0.000 0.462 58 D N 0.528 120.971 120.400 0.072 0.000 2.192 58 D HA 0.483 5.122 4.640 -0.002 0.000 0.246 58 D C 0.724 177.047 176.300 0.038 0.000 1.042 58 D CA -0.746 53.289 54.000 0.059 0.000 0.847 58 D CB 1.367 42.205 40.800 0.063 0.000 1.186 58 D HN 0.742 nan 8.370 nan 0.000 0.461 59 I N 0.446 121.031 120.570 0.026 0.000 3.812 59 I HA 0.487 4.655 4.170 -0.002 0.000 0.319 59 I C 0.331 176.456 176.117 0.013 0.000 1.353 59 I CA -0.473 60.838 61.300 0.018 0.000 1.170 59 I CB 0.040 38.047 38.000 0.012 0.000 1.057 59 I HN 0.128 nan 8.210 nan 0.000 0.411 67 L N 0.895 122.128 121.223 0.016 0.000 2.141 67 L HA 0.079 4.418 4.340 -0.002 0.000 0.209 67 L C 2.773 179.638 176.870 -0.008 0.000 1.094 67 L CA 1.248 56.088 54.840 0.001 0.000 0.763 67 L CB -0.228 41.826 42.059 -0.008 0.000 0.908 67 L HN 0.123 nan 8.230 nan 0.000 0.437 68 K N -0.102 120.309 120.400 0.018 0.000 2.057 68 K HA -0.196 4.122 4.320 -0.002 0.000 0.206 68 K C 2.029 178.707 176.600 0.129 0.000 1.050 68 K CA 1.144 57.458 56.287 0.044 0.000 0.935 68 K CB -0.326 32.243 32.500 0.115 0.000 0.715 68 K HN 0.068 nan 8.250 nan 0.000 0.439 69 L N 1.508 122.801 121.223 0.117 0.000 2.012 69 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 69 L C 2.087 179.005 176.870 0.080 0.000 1.073 69 L CA 1.498 56.407 54.840 0.114 0.000 0.748 69 L CB -0.637 41.464 42.059 0.070 0.000 0.891 69 L HN 0.106 nan 8.230 nan 0.000 0.431 70 L N 0.264 121.507 121.223 0.034 0.000 2.017 70 L HA -0.209 4.129 4.340 -0.002 0.000 0.208 70 L C 2.643 179.504 176.870 -0.014 0.000 1.073 70 L CA 2.294 57.139 54.840 0.009 0.000 0.745 70 L CB -0.954 41.104 42.059 -0.001 0.000 0.894 70 L HN 0.684 nan 8.230 nan 0.000 0.432 71 E N -2.345 117.817 120.200 -0.063 0.000 2.150 71 E HA -0.263 4.086 4.350 -0.002 0.000 0.193 71 E C 1.896 178.407 176.600 -0.149 0.000 0.985 71 E CA 1.405 57.725 56.400 -0.133 0.000 0.814 71 E CB -0.651 28.921 29.700 -0.213 0.000 0.752 71 E HN 0.600 nan 8.360 nan 0.000 0.466 72 H N 1.231 120.300 119.070 -0.001 0.000 2.395 72 H HA -0.022 4.532 4.556 -0.003 0.000 0.299 72 H C 2.485 177.810 175.328 -0.005 0.000 1.070 72 H CA 1.589 57.637 56.048 -0.001 0.000 1.356 72 H CB -0.053 29.710 29.762 0.002 0.000 1.401 72 H HN 0.481 nan 8.280 nan 0.000 0.524 73 I N -1.063 119.567 120.570 0.101 0.000 2.439 73 I HA -0.087 4.082 4.170 -0.002 0.000 0.251 73 I C 2.141 178.269 176.117 0.018 0.000 1.139 73 I CA 0.965 62.292 61.300 0.045 0.000 1.438 73 I CB -0.080 37.931 38.000 0.019 0.000 1.085 73 I HN -0.096 nan 8.210 nan 0.000 0.427 74 R N 1.744 122.248 120.500 0.006 0.000 2.115 74 R HA -0.007 4.332 4.340 -0.002 0.000 0.226 74 R C 1.669 177.966 176.300 -0.004 0.000 1.100 74 R CA 1.319 57.416 56.100 -0.006 0.000 0.980 74 R CB -1.086 29.205 30.300 -0.016 0.000 0.875 74 R HN 0.621 nan 8.270 nan 0.000 0.445 75 N N 0.856 119.557 118.700 0.000 0.000 2.396 75 N HA -0.105 4.633 4.740 -0.002 0.000 0.180 75 N C 1.632 177.153 175.510 0.019 0.000 1.028 75 N CA 0.402 53.455 53.050 0.005 0.000 0.893 75 N CB 0.028 38.517 38.487 0.003 0.000 0.967 75 N HN 0.281 nan 8.380 nan 0.000 0.440 76 R N 0.160 120.676 120.500 0.027 0.000 2.275 76 R HA 0.159 4.498 4.340 -0.002 0.000 0.199 76 R C 0.916 177.222 176.300 0.009 0.000 0.989 76 R CA 1.003 57.117 56.100 0.022 0.000 1.016 76 R CB 0.223 30.539 30.300 0.027 0.000 0.918 76 R HN 0.069 nan 8.270 nan 0.000 0.473 77 G N 0.971 109.773 108.800 0.004 0.000 2.163 77 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.213 77 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.213 77 G C -0.898 173.997 174.900 -0.009 0.000 0.991 77 G CA -0.062 45.037 45.100 -0.002 0.000 0.653 77 G HN 0.382 nan 8.290 nan 0.000 0.518 78 D N 0.841 121.235 120.400 -0.011 0.000 2.425 78 D HA 0.407 5.045 4.640 -0.002 0.000 0.247 78 D C 1.276 177.562 176.300 -0.024 0.000 1.147 78 D CA 0.166 54.153 54.000 -0.023 0.000 0.879 78 D CB 0.894 41.676 40.800 -0.030 0.000 1.179 78 D HN 0.203 nan 8.370 nan 0.000 0.456 79 Q N 0.766 120.549 119.800 -0.028 0.000 2.198 79 Q HA 0.063 4.401 4.340 -0.002 0.000 0.209 79 Q C -0.098 175.882 176.000 -0.032 0.000 0.848 79 Q CA -0.021 55.767 55.803 -0.024 0.000 0.974 79 Q CB 0.000 28.727 28.738 -0.018 0.000 1.115 79 Q HN 0.367 nan 8.270 nan 0.000 0.494 80 T N 4.331 118.856 114.554 -0.049 0.000 2.800 80 T HA 0.051 4.399 4.350 -0.002 0.000 0.283 80 T C -2.336 172.338 174.700 -0.044 0.000 0.999 80 T CA -0.487 61.575 62.100 -0.064 0.000 1.176 80 T CB 0.127 68.936 68.868 -0.098 0.000 0.973 80 T HN 0.060 nan 8.240 nan 0.000 0.519 81 P HA 0.250 nan 4.420 nan 0.000 0.268 81 P C -0.913 176.375 177.300 -0.020 0.000 1.204 81 P CA -0.223 62.866 63.100 -0.019 0.000 0.768 81 P CB 0.507 32.202 31.700 -0.009 0.000 0.842 82 V N 4.738 124.647 119.914 -0.007 0.000 2.588 82 V HA 0.364 4.482 4.120 -0.002 0.000 0.304 82 V C -0.414 175.689 176.094 0.015 0.000 1.042 82 V CA -0.657 61.642 62.300 -0.001 0.000 0.877 82 V CB 1.941 33.762 31.823 -0.003 0.000 0.996 82 V HN 0.320 nan 8.190 nan 0.000 0.425 83 L N 6.228 127.468 121.223 0.027 0.000 2.305 83 L HA 0.688 5.026 4.340 -0.002 0.000 0.284 83 L C -0.481 176.418 176.870 0.049 0.000 1.013 83 L CA -0.023 54.843 54.840 0.044 0.000 0.819 83 L CB 1.752 43.854 42.059 0.071 0.000 1.227 83 L HN 0.449 nan 8.230 nan 0.000 0.417 84 V N 6.777 126.716 119.914 0.042 0.000 2.465 84 V HA 0.424 4.543 4.120 -0.002 0.000 0.279 84 V C 0.184 176.310 176.094 0.054 0.000 1.045 84 V CA -0.255 62.071 62.300 0.044 0.000 0.938 84 V CB 1.359 33.200 31.823 0.029 0.000 0.986 84 V HN 0.582 nan 8.190 nan 0.000 0.467 85 I N 4.336 124.952 120.570 0.076 0.000 2.411 85 I HA 0.513 4.681 4.170 -0.002 0.000 0.284 85 I C -0.151 175.997 176.117 0.053 0.000 1.012 85 I CA 0.124 61.474 61.300 0.084 0.000 1.119 85 I CB 1.626 39.731 38.000 0.175 0.000 1.261 85 I HN 0.630 nan 8.210 nan 0.000 0.448 86 S N 3.503 119.208 115.700 0.008 0.000 2.556 86 S HA 0.680 5.148 4.470 -0.002 0.000 0.271 86 S C 0.326 174.901 174.600 -0.042 0.000 1.135 86 S CA -0.190 58.000 58.200 -0.017 0.000 0.858 86 S CB 1.980 65.178 63.200 -0.003 0.000 1.114 86 S HN 0.654 nan 8.310 nan 0.000 0.468 87 A N 2.181 124.966 122.820 -0.059 0.000 2.251 87 A HA 0.310 4.629 4.320 -0.002 0.000 0.209 87 A C 1.113 178.673 177.584 -0.039 0.000 1.187 87 A CA 0.348 52.349 52.037 -0.061 0.000 0.823 87 A CB -0.601 18.351 19.000 -0.080 0.000 0.846 87 A HN 0.746 nan 8.150 nan 0.000 0.486 88 T N 0.342 114.878 114.554 -0.029 0.000 2.946 88 T HA 0.070 4.418 4.350 -0.002 0.000 0.311 88 T C 0.545 175.234 174.700 -0.018 0.000 1.063 88 T CA 0.491 62.579 62.100 -0.020 0.000 1.139 88 T CB 0.246 69.106 68.868 -0.013 0.000 0.994 88 T HN 0.505 nan 8.240 nan 0.000 0.547 89 E N 2.529 122.720 120.200 -0.016 0.000 2.624 89 E HA 0.102 4.451 4.350 -0.002 0.000 0.210 89 E C -0.069 176.524 176.600 -0.011 0.000 0.997 89 E CA -0.315 56.077 56.400 -0.014 0.000 0.999 89 E CB 0.309 30.000 29.700 -0.015 0.000 1.040 89 E HN 0.424 nan 8.360 nan 0.000 0.469 90 N N 2.039 120.733 118.700 -0.010 0.000 2.482 90 N HA 0.029 4.767 4.740 -0.002 0.000 0.242 90 N C 1.001 176.507 175.510 -0.007 0.000 1.100 90 N CA 0.030 53.075 53.050 -0.008 0.000 0.946 90 N CB 0.627 39.109 38.487 -0.007 0.000 1.227 90 N HN 0.064 nan 8.380 nan 0.000 0.508 91 M N 2.157 121.753 119.600 -0.007 0.000 2.149 91 M HA -0.142 4.337 4.480 -0.002 0.000 0.261 91 M C 1.954 178.251 176.300 -0.005 0.000 1.064 91 M CA 1.054 56.351 55.300 -0.006 0.000 1.102 91 M CB -1.519 31.078 32.600 -0.006 0.000 1.369 91 M HN 0.596 nan 8.290 nan 0.000 0.408 92 A N 0.308 123.125 122.820 -0.006 0.000 1.933 92 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 92 A C 1.892 179.473 177.584 -0.006 0.000 1.175 92 A CA 1.962 53.996 52.037 -0.006 0.000 0.628 92 A CB -0.636 18.360 19.000 -0.006 0.000 0.814 92 A HN 0.398 nan 8.150 nan 0.000 0.444 93 D N -0.065 120.332 120.400 -0.006 0.000 2.123 93 D HA -0.058 4.581 4.640 -0.002 0.000 0.200 93 D C 1.859 178.157 176.300 -0.005 0.000 0.976 93 D CA 0.927 54.924 54.000 -0.005 0.000 0.831 93 D CB -0.338 40.459 40.800 -0.004 0.000 0.974 93 D HN 0.504 nan 8.370 nan 0.000 0.469 94 I N 1.211 121.779 120.570 -0.004 0.000 2.208 94 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 94 I C 2.434 178.549 176.117 -0.003 0.000 1.097 94 I CA 1.105 62.403 61.300 -0.003 0.000 1.363 94 I CB -0.247 37.751 38.000 -0.003 0.000 1.051 94 I HN -0.067 nan 8.210 nan 0.000 0.413 95 A N 0.917 123.735 122.820 -0.005 0.000 1.908 95 A HA -0.240 4.078 4.320 -0.002 0.000 0.218 95 A C 2.317 179.897 177.584 -0.007 0.000 1.181 95 A CA 1.739 53.773 52.037 -0.005 0.000 0.627 95 A CB -0.478 18.519 19.000 -0.006 0.000 0.818 95 A HN 0.353 nan 8.150 nan 0.000 0.445 96 K N -0.344 120.051 120.400 -0.008 0.000 2.057 96 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 96 K C 2.330 178.923 176.600 -0.012 0.000 1.049 96 K CA 1.190 57.470 56.287 -0.012 0.000 0.931 96 K CB -0.359 32.133 32.500 -0.014 0.000 0.714 96 K HN 0.447 nan 8.250 nan 0.000 0.440 97 A N 1.571 124.386 122.820 -0.008 0.000 1.902 97 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 97 A C 2.159 179.741 177.584 -0.004 0.000 1.181 97 A CA 1.208 53.242 52.037 -0.005 0.000 0.623 97 A CB -0.634 18.365 19.000 -0.000 0.000 0.818 97 A HN 0.150 nan 8.150 nan 0.000 0.443 98 L N -1.043 120.178 121.223 -0.003 0.000 2.083 98 L HA -0.174 4.164 4.340 -0.002 0.000 0.209 98 L C 2.806 179.673 176.870 -0.004 0.000 1.083 98 L CA 1.281 56.120 54.840 -0.002 0.000 0.752 98 L CB -0.461 41.597 42.059 -0.001 0.000 0.899 98 L HN 0.350 nan 8.230 nan 0.000 0.433 99 R N -0.060 120.436 120.500 -0.007 0.000 2.148 99 R HA -0.082 4.256 4.340 -0.002 0.000 0.227 99 R C 2.162 178.455 176.300 -0.011 0.000 1.103 99 R CA 0.967 57.062 56.100 -0.009 0.000 0.983 99 R CB -0.243 30.050 30.300 -0.011 0.000 0.874 99 R HN 0.372 nan 8.270 nan 0.000 0.451 100 L N -0.376 120.839 121.223 -0.013 0.000 2.395 100 L HA 0.088 4.427 4.340 -0.002 0.000 0.218 100 L C 0.618 177.482 176.870 -0.011 0.000 1.130 100 L CA 0.443 55.274 54.840 -0.015 0.000 0.826 100 L CB 0.009 42.056 42.059 -0.019 0.000 0.941 100 L HN 0.357 nan 8.230 nan 0.000 0.451 101 G N 0.927 109.722 108.800 -0.007 0.000 2.860 101 G HA2 -0.008 3.950 3.960 -0.002 0.000 0.547 101 G HA3 -0.008 3.950 3.960 -0.002 0.000 0.547 101 G C -0.687 174.211 174.900 -0.002 0.000 1.103 101 G CA -0.267 44.831 45.100 -0.004 0.000 1.126 101 G HN 0.174 nan 8.290 nan 0.000 0.490 102 V N -0.662 119.253 119.914 0.001 0.000 2.876 102 V HA 0.826 4.945 4.120 -0.002 0.000 0.312 102 V C 1.053 177.152 176.094 0.009 0.000 1.085 102 V CA -0.544 61.760 62.300 0.005 0.000 0.945 102 V CB 2.055 33.883 31.823 0.008 0.000 1.017 102 V HN 0.418 nan 8.190 nan 0.000 0.428 103 E N 1.282 121.490 120.200 0.014 0.000 2.110 103 E HA 0.028 4.376 4.350 -0.002 0.000 0.193 103 E C 0.185 176.797 176.600 0.020 0.000 0.988 103 E CA 1.519 57.930 56.400 0.018 0.000 0.804 103 E CB 0.159 29.874 29.700 0.025 0.000 0.745 103 E HN 0.910 nan 8.360 nan 0.000 0.458 104 D N -1.962 118.451 120.400 0.021 0.000 2.755 104 D HA 0.136 4.775 4.640 -0.002 0.000 0.277 104 D C -1.659 174.653 176.300 0.020 0.000 1.261 104 D CA -0.473 53.539 54.000 0.020 0.000 0.759 104 D CB 1.801 42.615 40.800 0.024 0.000 1.279 104 D HN -0.273 nan 8.370 nan 0.000 0.420 105 V N 2.205 122.128 119.914 0.015 0.000 2.325 105 V HA 0.389 4.508 4.120 -0.002 0.000 0.280 105 V C -0.205 175.896 176.094 0.011 0.000 1.016 105 V CA -0.686 61.622 62.300 0.014 0.000 0.818 105 V CB 1.071 32.899 31.823 0.008 0.000 1.019 105 V HN 0.424 nan 8.190 nan 0.000 0.434 106 L N 5.300 126.533 121.223 0.017 0.000 2.312 106 L HA 0.591 4.930 4.340 -0.002 0.000 0.281 106 L C -0.379 176.490 176.870 -0.001 0.000 1.070 106 L CA -0.095 54.751 54.840 0.009 0.000 0.805 106 L CB 1.348 43.417 42.059 0.017 0.000 1.174 106 L HN 0.583 nan 8.230 nan 0.000 0.434 107 L N 5.479 126.693 121.223 -0.015 0.000 2.397 107 L HA 0.414 4.752 4.340 -0.002 0.000 0.271 107 L C -0.195 176.644 176.870 -0.052 0.000 1.148 107 L CA 0.266 55.087 54.840 -0.031 0.000 0.825 107 L CB 0.457 42.498 42.059 -0.030 0.000 1.117 107 L HN 0.835 nan 8.230 nan 0.000 0.456 108 K N 3.446 123.794 120.400 -0.086 0.000 2.350 108 K HA 0.722 5.041 4.320 -0.002 0.000 0.241 108 K C -2.643 173.871 176.600 -0.144 0.000 0.994 108 K CA -1.932 54.263 56.287 -0.153 0.000 0.839 108 K CB 0.713 33.045 32.500 -0.279 0.000 1.244 108 K HN 0.279 nan 8.250 nan 0.000 0.443 109 P HA 0.014 nan 4.420 nan 0.000 0.271 109 P C -0.154 177.072 177.300 -0.123 0.000 1.380 109 P CA -0.403 62.569 63.100 -0.213 0.000 0.992 109 P CB 0.043 31.642 31.700 -0.167 0.000 1.230 115 R N 0.474 120.952 120.500 -0.037 0.000 2.193 115 R HA 0.021 4.360 4.340 -0.002 0.000 0.229 115 R C 1.741 178.028 176.300 -0.022 0.000 1.110 115 R CA 0.953 57.043 56.100 -0.017 0.000 0.988 115 R CB -0.350 29.942 30.300 -0.015 0.000 0.871 115 R HN 0.372 nan 8.270 nan 0.000 0.458 116 L N 1.388 122.551 121.223 -0.101 0.000 2.012 116 L HA -0.227 4.111 4.340 -0.002 0.000 0.210 116 L C 2.412 179.252 176.870 -0.049 0.000 1.073 116 L CA 1.935 56.669 54.840 -0.177 0.000 0.748 116 L CB -0.657 41.112 42.059 -0.484 0.000 0.891 116 L HN 0.140 nan 8.230 nan 0.000 0.431 117 R N -0.481 120.056 120.500 0.062 0.000 2.094 117 R HA -0.266 4.072 4.340 -0.002 0.000 0.239 117 R C 2.328 178.875 176.300 0.411 0.000 1.137 117 R CA 2.156 58.535 56.100 0.464 0.000 0.943 117 R CB -0.437 30.118 30.300 0.425 0.000 0.850 117 R HN 0.614 nan 8.270 nan 0.000 0.433 118 E N 0.061 120.378 120.200 0.194 0.000 2.038 118 E HA -0.252 4.096 4.350 -0.002 0.000 0.195 118 E C 2.122 178.807 176.600 0.142 0.000 1.000 118 E CA 2.049 58.530 56.400 0.136 0.000 0.803 118 E CB -0.083 29.654 29.700 0.062 0.000 0.750 118 E HN 0.400 nan 8.360 nan 0.000 0.448 119 M N -0.177 119.488 119.600 0.108 0.000 2.086 119 M HA -0.178 4.300 4.480 -0.002 0.000 0.261 119 M C 2.341 178.707 176.300 0.109 0.000 1.067 119 M CA 1.132 56.484 55.300 0.087 0.000 1.116 119 M CB -0.123 32.515 32.600 0.062 0.000 1.348 119 M HN 0.079 nan 8.290 nan 0.000 0.407 120 V N -0.060 119.946 119.914 0.153 0.000 2.261 120 V HA -0.264 3.854 4.120 -0.002 0.000 0.246 120 V C 2.083 178.176 176.094 -0.003 0.000 1.047 120 V CA 2.055 64.429 62.300 0.123 0.000 1.015 120 V CB -0.744 31.195 31.823 0.195 0.000 0.642 120 V HN 0.291 nan 8.190 nan 0.000 0.446 121 F N 0.623 120.596 119.950 0.039 0.000 2.186 121 F HA -0.027 4.499 4.527 -0.003 0.000 0.299 121 F C 2.313 177.987 175.800 -0.209 0.000 1.090 121 F CA 1.214 59.128 58.000 -0.143 0.000 1.307 121 F CB -0.641 38.256 39.000 -0.172 0.000 1.019 121 F HN 0.099 nan 8.300 nan 0.000 0.489 122 A N -1.830 121.035 122.820 0.076 0.000 2.255 122 A HA -0.053 4.265 4.320 -0.002 0.000 0.206 122 A C 1.879 179.471 177.584 0.012 0.000 1.193 122 A CA 1.153 53.201 52.037 0.018 0.000 0.794 122 A CB -1.216 17.805 19.000 0.035 0.000 0.794 122 A HN 0.581 nan 8.150 nan 0.000 0.481 123 C N -2.160 117.148 119.300 0.013 0.000 2.426 123 C HA 0.349 4.807 4.460 -0.002 0.000 0.436 123 C C 2.247 177.256 174.990 0.032 0.000 1.380 123 C CA 0.584 59.617 59.018 0.024 0.000 2.446 123 C CB -1.029 26.734 27.740 0.038 0.000 2.794 123 C HN 0.490 nan 8.230 nan 0.000 0.559 124 L N 0.641 121.882 121.223 0.030 0.000 2.027 124 L HA 0.091 4.430 4.340 -0.002 0.000 0.206 124 L C 1.048 178.051 176.870 0.222 0.000 1.074 124 L CA 1.891 56.795 54.840 0.107 0.000 0.745 124 L CB -0.453 41.684 42.059 0.130 0.000 0.898 124 L HN 0.734 nan 8.230 nan 0.000 0.433 125 Y N 0.000 120.336 120.300 0.060 0.000 2.660 125 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 125 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 125 Y CB 0.000 38.500 38.460 0.067 0.000 1.050 125 Y HN 0.000 nan 8.280 nan 0.000 0.758