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 2nnf_1_A DATA FIRST_RESID 8 DATA SEQUENCE SASKLDDAIA AKFGSLPIQE STAIQIKAPE IAENGAFVPV TVATSIPGAT DATA SEQUENCE NISIFTPANF SPMVASFDVL PRMKPEVSLR MRMAKTENLV VVVQAGGKLY DATA SEQUENCE RAVREVKVTI 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.592 174.600 -0.013 0.000 1.055 8 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 8 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 9 A N 1.784 124.594 122.820 -0.016 0.000 1.897 9 A HA 0.169 4.489 4.320 -0.000 0.000 0.215 9 A C 2.152 179.715 177.584 -0.034 0.000 1.181 9 A CA 2.271 54.292 52.037 -0.027 0.000 0.620 9 A CB -1.072 17.914 19.000 -0.023 0.000 0.821 9 A HN 0.713 nan 8.150 nan 0.000 0.443 10 S N 0.633 116.318 115.700 -0.025 0.000 2.365 10 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 10 S C 1.915 176.497 174.600 -0.030 0.000 1.039 10 S CA 1.757 59.941 58.200 -0.025 0.000 1.033 10 S CB -0.350 62.840 63.200 -0.017 0.000 0.887 10 S HN 0.631 nan 8.310 nan 0.000 0.447 11 K N 0.630 121.015 120.400 -0.025 0.000 2.026 11 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 11 K C 2.198 178.771 176.600 -0.044 0.000 1.048 11 K CA 1.069 57.340 56.287 -0.026 0.000 0.929 11 K CB -0.504 31.988 32.500 -0.013 0.000 0.713 11 K HN 0.188 nan 8.250 nan 0.000 0.439 12 L N 2.259 123.448 121.223 -0.058 0.000 2.012 12 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 12 L C 1.583 178.356 176.870 -0.162 0.000 1.073 12 L CA 1.972 56.743 54.840 -0.115 0.000 0.748 12 L CB -0.549 41.444 42.059 -0.109 0.000 0.891 12 L HN 0.130 nan 8.230 nan 0.000 0.431 13 D N -0.333 120.002 120.400 -0.109 0.000 2.144 13 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 13 D C 1.760 178.015 176.300 -0.075 0.000 0.984 13 D CA 1.419 55.362 54.000 -0.096 0.000 0.834 13 D CB -0.182 40.581 40.800 -0.062 0.000 0.955 13 D HN 0.444 nan 8.370 nan 0.000 0.465 14 D N 0.727 121.093 120.400 -0.057 0.000 2.097 14 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 14 D C 2.088 178.370 176.300 -0.030 0.000 0.989 14 D CA 1.298 55.278 54.000 -0.035 0.000 0.827 14 D CB -0.384 40.400 40.800 -0.027 0.000 0.966 14 D HN 0.125 nan 8.370 nan 0.000 0.456 15 A N 0.841 123.636 122.820 -0.043 0.000 1.883 15 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 15 A C 2.417 179.998 177.584 -0.004 0.000 1.186 15 A CA 1.109 53.152 52.037 0.009 0.000 0.624 15 A CB -0.839 18.196 19.000 0.058 0.000 0.822 15 A HN 0.206 nan 8.150 nan 0.000 0.444 16 I N -0.335 120.117 120.570 -0.195 0.000 2.226 16 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 16 I C 2.969 179.150 176.117 0.107 0.000 1.100 16 I CA 1.108 62.355 61.300 -0.088 0.000 1.374 16 I CB -0.314 37.578 38.000 -0.180 0.000 1.057 16 I HN 0.373 nan 8.210 nan 0.000 0.413 17 A N 0.582 123.425 122.820 0.038 0.000 1.933 17 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 17 A C 2.499 180.110 177.584 0.045 0.000 1.175 17 A CA 1.795 53.864 52.037 0.054 0.000 0.628 17 A CB -0.756 18.253 19.000 0.016 0.000 0.814 17 A HN 0.445 nan 8.150 nan 0.000 0.444 18 A N -0.471 122.363 122.820 0.023 0.000 1.969 18 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 18 A C 2.044 179.610 177.584 -0.031 0.000 1.169 18 A CA 2.189 54.227 52.037 0.003 0.000 0.635 18 A CB -0.284 18.717 19.000 0.002 0.000 0.810 18 A HN 0.455 nan 8.150 nan 0.000 0.445 19 K N -1.030 119.333 120.400 -0.062 0.000 2.067 19 K HA 0.119 4.439 4.320 -0.000 0.000 0.203 19 K C 1.039 177.428 176.600 -0.351 0.000 1.048 19 K CA 1.566 57.687 56.287 -0.278 0.000 0.954 19 K CB -0.400 31.829 32.500 -0.451 0.000 0.737 19 K HN 0.408 nan 8.250 nan 0.000 0.444 20 F N -0.559 119.431 119.950 0.066 0.000 2.717 20 F HA 0.338 4.865 4.527 -0.000 0.000 0.297 20 F C 1.262 177.073 175.800 0.020 0.000 1.113 20 F CA 0.167 58.194 58.000 0.045 0.000 1.319 20 F CB 0.901 39.928 39.000 0.046 0.000 1.097 20 F HN 0.293 nan 8.300 nan 0.000 0.595 21 G N 0.417 109.315 108.800 0.162 0.000 2.542 21 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.235 21 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.235 21 G C -0.208 174.741 174.900 0.081 0.000 1.286 21 G CA -0.324 44.833 45.100 0.094 0.000 0.904 21 G HN 0.063 nan 8.290 nan 0.000 0.577 22 S N 0.940 116.667 115.700 0.045 0.000 3.170 22 S HA 0.585 5.055 4.470 -0.000 0.000 0.257 22 S C 0.290 174.892 174.600 0.004 0.000 1.284 22 S CA -0.199 58.012 58.200 0.018 0.000 0.973 22 S CB -0.275 62.929 63.200 0.007 0.000 1.330 22 S HN 0.562 nan 8.310 nan 0.000 0.493 23 L N 2.635 123.853 121.223 -0.007 0.000 2.333 23 L HA 0.550 4.890 4.340 -0.000 0.000 0.269 23 L C -2.320 174.498 176.870 -0.087 0.000 1.010 23 L CA -2.761 52.051 54.840 -0.047 0.000 0.818 23 L CB 1.186 43.210 42.059 -0.059 0.000 1.306 23 L HN 0.189 nan 8.230 nan 0.000 0.430 24 P HA 0.157 nan 4.420 nan 0.000 0.263 24 P C -0.796 176.386 177.300 -0.196 0.000 1.195 24 P CA 0.188 63.209 63.100 -0.132 0.000 0.762 24 P CB 0.629 32.249 31.700 -0.133 0.000 0.799 25 I N 2.927 123.394 120.570 -0.172 0.000 2.412 25 I HA 0.349 4.519 4.170 -0.000 0.000 0.296 25 I C -0.344 175.665 176.117 -0.178 0.000 0.987 25 I CA -0.567 60.611 61.300 -0.202 0.000 1.180 25 I CB 1.130 39.040 38.000 -0.149 0.000 1.340 25 I HN 0.417 nan 8.210 nan 0.000 0.455 26 Q N 5.881 125.556 119.800 -0.208 0.000 2.416 26 Q HA 0.464 4.804 4.340 -0.000 0.000 0.281 26 Q C -1.452 174.527 176.000 -0.036 0.000 1.067 26 Q CA -1.047 54.686 55.803 -0.116 0.000 0.809 26 Q CB 1.879 30.544 28.738 -0.121 0.000 1.418 26 Q HN 0.415 nan 8.270 nan 0.000 0.411 27 E N 1.069 121.271 120.200 0.003 0.000 2.404 27 E HA 0.253 4.603 4.350 -0.000 0.000 0.261 27 E C -0.847 175.807 176.600 0.089 0.000 1.074 27 E CA 0.159 56.583 56.400 0.039 0.000 0.917 27 E CB 1.513 31.228 29.700 0.024 0.000 0.965 27 E HN 0.592 nan 8.360 nan 0.000 0.433 28 S N -0.172 115.586 115.700 0.096 0.000 2.566 28 S HA 0.207 4.677 4.470 -0.000 0.000 0.273 28 S C 0.308 174.937 174.600 0.048 0.000 1.157 28 S CA -0.334 57.925 58.200 0.098 0.000 0.938 28 S CB 0.933 64.225 63.200 0.154 0.000 1.087 28 S HN 0.456 nan 8.310 nan 0.000 0.474 29 T N 1.315 115.885 114.554 0.027 0.000 3.129 29 T HA 0.267 4.617 4.350 -0.000 0.000 0.251 29 T C 1.229 175.928 174.700 -0.002 0.000 1.117 29 T CA 0.467 62.575 62.100 0.014 0.000 1.034 29 T CB -0.015 68.860 68.868 0.011 0.000 0.968 29 T HN 0.752 nan 8.240 nan 0.000 0.526 30 A N 1.118 123.925 122.820 -0.022 0.000 2.359 30 A HA 0.552 4.871 4.320 -0.000 0.000 0.240 30 A C 0.497 178.058 177.584 -0.039 0.000 1.306 30 A CA -0.316 51.691 52.037 -0.049 0.000 0.898 30 A CB -0.599 18.337 19.000 -0.107 0.000 0.956 30 A HN 0.653 nan 8.150 nan 0.000 0.497 31 I N 0.201 120.767 120.570 -0.006 0.000 2.418 31 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 31 I C -0.630 175.500 176.117 0.023 0.000 1.008 31 I CA -0.473 60.836 61.300 0.015 0.000 1.104 31 I CB 2.188 40.212 38.000 0.040 0.000 1.264 31 I HN 0.033 nan 8.210 nan 0.000 0.438 32 Q N 6.497 126.311 119.800 0.024 0.000 2.271 32 Q HA 0.651 4.991 4.340 -0.000 0.000 0.258 32 Q C -0.509 175.511 176.000 0.033 0.000 0.936 32 Q CA -0.519 55.299 55.803 0.025 0.000 0.909 32 Q CB 2.821 31.571 28.738 0.019 0.000 1.253 32 Q HN 0.509 nan 8.270 nan 0.000 0.440 33 I N 2.083 122.673 120.570 0.033 0.000 2.411 33 I HA 0.402 4.572 4.170 -0.000 0.000 0.284 33 I C -0.068 176.066 176.117 0.029 0.000 1.012 33 I CA -0.632 60.689 61.300 0.035 0.000 1.119 33 I CB 1.497 39.522 38.000 0.041 0.000 1.261 33 I HN 0.323 nan 8.210 nan 0.000 0.448 34 K N 5.940 126.356 120.400 0.027 0.000 2.263 34 K HA 0.845 5.165 4.320 -0.000 0.000 0.272 34 K C -0.689 175.925 176.600 0.024 0.000 1.033 34 K CA -0.430 55.871 56.287 0.023 0.000 0.884 34 K CB 2.166 34.678 32.500 0.019 0.000 1.107 34 K HN 0.713 nan 8.250 nan 0.000 0.460 35 A N 3.709 126.544 122.820 0.024 0.000 2.604 35 A HA 0.539 4.859 4.320 -0.000 0.000 0.295 35 A C -2.785 174.812 177.584 0.022 0.000 1.067 35 A CA -1.357 50.696 52.037 0.025 0.000 0.683 35 A CB 0.945 19.962 19.000 0.028 0.000 1.281 35 A HN 0.489 nan 8.150 nan 0.000 0.407 36 P HA 0.106 nan 4.420 nan 0.000 0.268 36 P C 0.493 177.803 177.300 0.018 0.000 1.205 36 P CA 0.140 63.252 63.100 0.019 0.000 0.771 36 P CB 0.987 32.699 31.700 0.021 0.000 0.858 37 E N 1.333 121.542 120.200 0.016 0.000 2.085 37 E HA -0.123 4.226 4.350 -0.000 0.000 0.194 37 E C 0.254 176.861 176.600 0.013 0.000 0.994 37 E CA 0.896 57.305 56.400 0.014 0.000 0.801 37 E CB 0.186 29.894 29.700 0.012 0.000 0.743 37 E HN 0.308 nan 8.360 nan 0.000 0.453 38 I N -0.885 119.693 120.570 0.012 0.000 2.769 38 I HA 0.713 4.883 4.170 -0.000 0.000 0.298 38 I C -1.345 174.778 176.117 0.010 0.000 1.128 38 I CA -0.165 61.141 61.300 0.010 0.000 1.031 38 I CB 1.450 39.455 38.000 0.008 0.000 1.235 38 I HN 0.231 nan 8.210 nan 0.000 0.423 39 A N 4.175 127.000 122.820 0.008 0.000 2.515 39 A HA 0.815 5.135 4.320 -0.000 0.000 0.296 39 A C -0.726 176.858 177.584 0.001 0.000 1.094 39 A CA -0.687 51.354 52.037 0.007 0.000 0.718 39 A CB 1.309 20.313 19.000 0.006 0.000 1.307 39 A HN 0.874 nan 8.150 nan 0.000 0.408 40 E N 0.671 120.871 120.200 0.001 0.000 2.331 40 E HA 0.129 4.479 4.350 -0.000 0.000 0.272 40 E C -0.575 176.015 176.600 -0.017 0.000 1.036 40 E CA -0.424 55.974 56.400 -0.004 0.000 0.864 40 E CB 0.673 30.374 29.700 0.001 0.000 1.035 40 E HN 0.598 nan 8.360 nan 0.000 0.408 41 N N 0.616 119.304 118.700 -0.020 0.000 2.411 41 N HA 0.030 4.770 4.740 -0.000 0.000 0.261 41 N C 0.763 176.245 175.510 -0.046 0.000 1.248 41 N CA 1.631 54.662 53.050 -0.032 0.000 0.885 41 N CB 0.391 38.863 38.487 -0.025 0.000 1.062 41 N HN 0.704 nan 8.380 nan 0.000 0.471 42 G N 1.163 109.917 108.800 -0.077 0.000 2.199 42 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 42 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 42 G C 0.253 175.062 174.900 -0.151 0.000 0.982 42 G CA 0.189 45.220 45.100 -0.115 0.000 0.632 42 G HN 0.898 nan 8.290 nan 0.000 0.529 43 A N -0.154 122.609 122.820 -0.095 0.000 2.371 43 A HA 0.687 5.007 4.320 -0.000 0.000 0.257 43 A C -0.029 177.492 177.584 -0.105 0.000 1.089 43 A CA -0.219 51.791 52.037 -0.045 0.000 0.794 43 A CB 0.263 19.269 19.000 0.011 0.000 1.029 43 A HN 0.620 nan 8.150 nan 0.000 0.488 44 F N 1.452 121.403 119.950 0.001 0.000 2.445 44 F HA 0.357 4.884 4.527 -0.000 0.000 0.359 44 F C 0.375 176.175 175.800 0.000 0.000 1.101 44 F CA 0.348 58.348 58.000 -0.000 0.000 1.177 44 F CB 1.257 40.256 39.000 -0.002 0.000 1.110 44 F HN 0.212 nan 8.300 nan 0.000 0.522 45 V N 6.555 126.567 119.914 0.163 0.000 2.370 45 V HA 0.307 4.427 4.120 -0.000 0.000 0.279 45 V C -2.096 174.056 176.094 0.098 0.000 1.029 45 V CA -2.143 60.214 62.300 0.096 0.000 0.870 45 V CB 1.393 33.245 31.823 0.049 0.000 0.984 45 V HN 0.471 nan 8.190 nan 0.000 0.451 46 P HA 0.236 nan 4.420 nan 0.000 0.271 46 P C -0.869 176.454 177.300 0.039 0.000 1.220 46 P CA 0.042 63.172 63.100 0.049 0.000 0.768 46 P CB 0.965 32.684 31.700 0.032 0.000 0.848 47 V N 4.094 124.028 119.914 0.033 0.000 2.638 47 V HA 0.452 4.572 4.120 -0.000 0.000 0.306 47 V C -0.061 176.045 176.094 0.019 0.000 1.052 47 V CA -0.244 62.073 62.300 0.028 0.000 0.885 47 V CB 2.377 34.219 31.823 0.032 0.000 0.999 47 V HN 0.468 nan 8.190 nan 0.000 0.424 48 T N 4.046 118.612 114.554 0.020 0.000 2.848 48 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 48 T C -0.606 174.110 174.700 0.027 0.000 0.995 48 T CA -0.514 61.597 62.100 0.017 0.000 0.970 48 T CB 1.716 70.593 68.868 0.015 0.000 0.976 48 T HN 0.785 nan 8.240 nan 0.000 0.441 49 V N 0.269 120.202 119.914 0.032 0.000 2.735 49 V HA 1.067 5.187 4.120 -0.000 0.000 0.310 49 V C -0.555 175.571 176.094 0.055 0.000 1.061 49 V CA -0.941 61.386 62.300 0.046 0.000 0.913 49 V CB 1.191 33.048 31.823 0.057 0.000 1.005 49 V HN 1.162 nan 8.190 nan 0.000 0.428 50 A N 2.770 125.621 122.820 0.051 0.000 2.569 50 A HA 0.977 5.297 4.320 -0.000 0.000 0.290 50 A C -0.410 177.197 177.584 0.039 0.000 1.136 50 A CA -0.262 51.806 52.037 0.051 0.000 0.710 50 A CB 2.089 21.112 19.000 0.037 0.000 1.303 50 A HN 1.618 nan 8.150 nan 0.000 0.413 51 T N -0.875 113.696 114.554 0.028 0.000 2.923 51 T HA 0.519 4.869 4.350 -0.000 0.000 0.311 51 T C 0.398 175.087 174.700 -0.018 0.000 1.183 51 T CA 0.357 62.457 62.100 -0.001 0.000 1.020 51 T CB 1.287 70.151 68.868 -0.008 0.000 1.165 51 T HN 1.522 nan 8.240 nan 0.000 0.482 52 S N 2.756 118.431 115.700 -0.040 0.000 2.539 52 S HA 0.354 4.824 4.470 -0.000 0.000 0.221 52 S C 0.669 175.222 174.600 -0.077 0.000 0.987 52 S CA -0.384 57.788 58.200 -0.046 0.000 0.929 52 S CB -0.552 62.624 63.200 -0.039 0.000 0.832 52 S HN 0.700 nan 8.310 nan 0.000 0.492 53 I N 3.644 124.145 120.570 -0.115 0.000 2.662 53 I HA 0.100 4.270 4.170 -0.000 0.000 0.285 53 I C -1.153 174.897 176.117 -0.113 0.000 1.161 53 I CA -1.619 59.577 61.300 -0.173 0.000 1.415 53 I CB 0.750 38.572 38.000 -0.297 0.000 1.385 53 I HN 0.088 nan 8.210 nan 0.000 0.552 54 P HA -0.115 nan 4.420 nan 0.000 0.213 54 P C 1.101 178.372 177.300 -0.048 0.000 1.170 54 P CA 1.052 64.116 63.100 -0.060 0.000 0.898 54 P CB 0.108 31.779 31.700 -0.048 0.000 0.787 55 G N -0.833 107.941 108.800 -0.043 0.000 3.496 55 G HA2 0.381 4.340 3.960 -0.000 0.000 0.273 55 G HA3 0.381 4.340 3.960 -0.000 0.000 0.273 55 G C 0.236 175.125 174.900 -0.017 0.000 1.279 55 G CA 0.001 45.087 45.100 -0.023 0.000 1.041 55 G HN 0.437 nan 8.290 nan 0.000 0.539 56 A N 0.521 123.321 122.820 -0.033 0.000 2.492 56 A HA 0.477 4.796 4.320 -0.000 0.000 0.254 56 A C 1.480 179.049 177.584 -0.025 0.000 1.091 56 A CA 0.717 52.743 52.037 -0.019 0.000 0.768 56 A CB 0.323 19.304 19.000 -0.032 0.000 1.028 56 A HN 0.537 nan 8.150 nan 0.000 0.498 57 T N -0.658 113.897 114.554 0.002 0.000 3.010 57 T HA 0.229 4.579 4.350 -0.000 0.000 0.257 57 T C 0.308 175.010 174.700 0.004 0.000 1.020 57 T CA 0.044 62.137 62.100 -0.012 0.000 0.938 57 T CB -0.152 68.724 68.868 0.014 0.000 1.049 57 T HN 0.668 nan 8.240 nan 0.000 0.522 58 N N 0.321 119.059 118.700 0.064 0.000 2.367 58 N HA 0.420 5.160 4.740 -0.000 0.000 0.278 58 N C -2.163 173.447 175.510 0.167 0.000 1.117 58 N CA -0.583 52.546 53.050 0.131 0.000 0.867 58 N CB 2.764 41.423 38.487 0.288 0.000 1.649 58 N HN 0.352 nan 8.380 nan 0.000 0.479 59 I N 1.432 122.114 120.570 0.188 0.000 2.478 59 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 59 I C -1.277 174.972 176.117 0.220 0.000 1.042 59 I CA -0.194 61.233 61.300 0.211 0.000 1.067 59 I CB 1.540 39.647 38.000 0.179 0.000 1.233 59 I HN 0.343 nan 8.210 nan 0.000 0.431 60 S N 7.459 123.300 115.700 0.236 0.000 2.513 60 S HA 0.680 5.150 4.470 -0.000 0.000 0.299 60 S C -0.633 173.964 174.600 -0.004 0.000 1.087 60 S CA -0.577 57.670 58.200 0.078 0.000 1.012 60 S CB 1.853 65.128 63.200 0.124 0.000 1.044 60 S HN 0.486 nan 8.310 nan 0.000 0.485 61 I N 2.979 123.413 120.570 -0.226 0.000 2.389 61 I HA 0.468 4.638 4.170 -0.000 0.000 0.288 61 I C -1.375 174.548 176.117 -0.322 0.000 0.999 61 I CA -0.432 60.794 61.300 -0.124 0.000 1.129 61 I CB 1.088 39.059 38.000 -0.048 0.000 1.288 61 I HN 0.448 nan 8.210 nan 0.000 0.444 62 F N 2.718 122.703 119.950 0.059 0.000 2.522 62 F HA 0.520 5.047 4.527 -0.000 0.000 0.324 62 F C 0.448 176.269 175.800 0.035 0.000 1.077 62 F CA -0.737 57.289 58.000 0.044 0.000 0.944 62 F CB 2.312 41.343 39.000 0.051 0.000 1.175 62 F HN 0.325 nan 8.300 nan 0.000 0.468 63 T N -0.336 114.343 114.554 0.208 0.000 3.226 63 T HA 0.247 4.597 4.350 -0.000 0.000 0.378 63 T C -2.222 172.550 174.700 0.120 0.000 1.380 63 T CA -1.795 60.382 62.100 0.129 0.000 1.396 63 T CB 0.981 69.896 68.868 0.079 0.000 1.044 63 T HN 0.275 nan 8.240 nan 0.000 0.586 64 P HA -0.102 nan 4.420 nan 0.000 0.220 64 P C 1.488 178.822 177.300 0.057 0.000 1.144 64 P CA 0.895 64.041 63.100 0.076 0.000 0.800 64 P CB -0.020 31.707 31.700 0.045 0.000 0.772 65 A N -1.381 121.473 122.820 0.056 0.000 2.209 65 A HA -0.026 4.294 4.320 -0.000 0.000 0.212 65 A C 1.006 178.628 177.584 0.063 0.000 1.158 65 A CA 0.567 52.634 52.037 0.050 0.000 0.742 65 A CB -0.654 18.371 19.000 0.041 0.000 0.790 65 A HN 0.220 nan 8.150 nan 0.000 0.472 66 N N -2.176 116.569 118.700 0.074 0.000 2.459 66 N HA 0.392 5.132 4.740 -0.000 0.000 0.288 66 N C 0.268 175.857 175.510 0.131 0.000 1.186 66 N CA -0.852 52.259 53.050 0.101 0.000 0.917 66 N CB 0.503 39.043 38.487 0.088 0.000 1.219 66 N HN 0.047 nan 8.380 nan 0.000 0.525 67 F N 1.048 121.008 119.950 0.017 0.000 2.126 67 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 67 F C 0.543 176.356 175.800 0.022 0.000 1.096 67 F CA 1.128 59.138 58.000 0.016 0.000 1.255 67 F CB 0.056 39.061 39.000 0.009 0.000 0.997 67 F HN 0.217 nan 8.300 nan 0.000 0.479 68 S N 3.073 118.786 115.700 0.020 0.000 2.415 68 S HA 0.204 4.674 4.470 -0.000 0.000 0.313 68 S C -1.577 173.021 174.600 -0.003 0.000 1.067 68 S CA -1.038 57.126 58.200 -0.060 0.000 1.099 68 S CB 0.951 64.160 63.200 0.015 0.000 0.991 68 S HN 0.162 nan 8.310 nan 0.000 0.491 69 P HA -0.032 nan 4.420 nan 0.000 0.226 69 P C 0.164 177.558 177.300 0.156 0.000 1.153 69 P CA 0.627 63.789 63.100 0.103 0.000 0.777 69 P CB 0.234 32.006 31.700 0.121 0.000 0.794 70 M N 0.087 119.705 119.600 0.030 0.000 2.167 70 M HA 0.214 4.694 4.480 -0.000 0.000 0.333 70 M C 0.363 176.569 176.300 -0.157 0.000 1.030 70 M CA -0.516 54.671 55.300 -0.188 0.000 0.963 70 M CB 1.950 34.392 32.600 -0.263 0.000 1.589 70 M HN -0.380 nan 8.290 nan 0.000 0.431 71 V N 3.867 123.674 119.914 -0.178 0.000 2.685 71 V HA 0.405 4.525 4.120 -0.000 0.000 0.244 71 V C 0.556 176.584 176.094 -0.110 0.000 1.054 71 V CA 1.098 63.339 62.300 -0.099 0.000 1.076 71 V CB 0.278 32.066 31.823 -0.058 0.000 0.725 71 V HN 0.894 nan 8.190 nan 0.000 0.467 72 A N -1.197 121.525 122.820 -0.163 0.000 2.605 72 A HA 0.731 5.051 4.320 -0.000 0.000 0.294 72 A C -0.830 176.678 177.584 -0.127 0.000 1.062 72 A CA -0.165 51.801 52.037 -0.119 0.000 0.682 72 A CB 1.860 20.808 19.000 -0.086 0.000 1.278 72 A HN -0.001 nan 8.150 nan 0.000 0.410 73 S N 0.518 116.184 115.700 -0.055 0.000 2.668 73 S HA 0.642 5.112 4.470 -0.000 0.000 0.277 73 S C -2.075 172.612 174.600 0.146 0.000 1.170 73 S CA -0.260 57.942 58.200 0.004 0.000 0.994 73 S CB 0.643 63.806 63.200 -0.062 0.000 1.051 73 S HN 1.210 nan 8.310 nan 0.000 0.484 74 F N 4.276 124.222 119.950 -0.006 0.000 2.366 74 F HA 0.468 4.995 4.527 -0.000 0.000 0.366 74 F C -0.566 175.251 175.800 0.029 0.000 1.096 74 F CA -1.632 56.373 58.000 0.008 0.000 1.060 74 F CB 0.782 39.789 39.000 0.012 0.000 1.282 74 F HN 0.441 nan 8.300 nan 0.000 0.450 75 D N 5.220 125.660 120.400 0.067 0.000 2.317 75 D HA 0.442 5.082 4.640 -0.000 0.000 0.252 75 D C -0.274 175.849 176.300 -0.294 0.000 1.174 75 D CA 0.500 54.454 54.000 -0.077 0.000 0.866 75 D CB 1.690 42.489 40.800 -0.001 0.000 1.127 75 D HN 0.308 nan 8.370 nan 0.000 0.467 76 V N -0.423 119.306 119.914 -0.309 0.000 3.114 76 V HA 0.542 4.662 4.120 -0.000 0.000 0.308 76 V C -0.212 175.779 176.094 -0.173 0.000 1.168 76 V CA -1.180 60.906 62.300 -0.357 0.000 1.015 76 V CB 1.527 33.033 31.823 -0.528 0.000 1.050 76 V HN 0.294 nan 8.190 nan 0.000 0.433 77 L N 1.780 122.923 121.223 -0.133 0.000 2.418 77 L HA 0.495 4.835 4.340 -0.000 0.000 0.265 77 L C -2.142 174.685 176.870 -0.073 0.000 1.143 77 L CA -1.595 53.199 54.840 -0.077 0.000 0.809 77 L CB 0.877 42.904 42.059 -0.054 0.000 1.124 77 L HN 0.442 nan 8.230 nan 0.000 0.456 78 P HA 0.001 nan 4.420 nan 0.000 0.267 78 P C 0.279 177.555 177.300 -0.039 0.000 1.201 78 P CA 0.656 63.733 63.100 -0.040 0.000 0.775 78 P CB 0.390 32.075 31.700 -0.025 0.000 0.854 79 R N 0.388 120.866 120.500 -0.037 0.000 3.963 79 R HA -0.248 4.092 4.340 -0.000 0.000 0.394 79 R C 1.027 177.310 176.300 -0.029 0.000 1.131 79 R CA 2.183 58.265 56.100 -0.030 0.000 1.059 79 R CB -3.352 26.935 30.300 -0.023 0.000 1.614 79 R HN 0.543 nan 8.270 nan 0.000 0.546 80 M N -0.420 119.156 119.600 -0.040 0.000 2.502 80 M HA 0.201 4.681 4.480 -0.000 0.000 0.243 80 M C 0.567 176.857 176.300 -0.016 0.000 1.130 80 M CA 0.512 55.792 55.300 -0.034 0.000 1.055 80 M CB 0.435 32.998 32.600 -0.061 0.000 1.457 80 M HN 0.417 nan 8.290 nan 0.000 0.488 81 K N 1.505 121.894 120.400 -0.019 0.000 3.689 81 K HA -0.122 4.198 4.320 -0.000 0.000 0.276 81 K C -2.389 174.230 176.600 0.032 0.000 0.932 81 K CA -0.207 56.079 56.287 -0.000 0.000 0.758 81 K CB -1.370 31.131 32.500 0.002 0.000 1.500 81 K HN 0.273 nan 8.250 nan 0.000 0.448 82 P HA 0.009 nan 4.420 nan 0.000 0.269 82 P C -0.596 176.806 177.300 0.170 0.000 1.209 82 P CA 0.323 63.509 63.100 0.143 0.000 0.776 82 P CB 0.940 32.690 31.700 0.083 0.000 0.876 83 E N 1.161 121.484 120.200 0.205 0.000 2.272 83 E HA 0.460 4.810 4.350 -0.000 0.000 0.269 83 E C -1.597 175.052 176.600 0.082 0.000 0.877 83 E CA -0.926 55.548 56.400 0.122 0.000 0.755 83 E CB 2.010 31.752 29.700 0.070 0.000 1.192 83 E HN 0.115 nan 8.360 nan 0.000 0.422 84 V N 2.345 122.280 119.914 0.034 0.000 2.604 84 V HA 0.532 4.652 4.120 -0.000 0.000 0.305 84 V C -0.528 175.544 176.094 -0.036 0.000 1.043 84 V CA -0.670 61.595 62.300 -0.058 0.000 0.888 84 V CB 1.851 33.633 31.823 -0.067 0.000 0.995 84 V HN 0.608 nan 8.190 nan 0.000 0.429 85 S N 4.484 120.148 115.700 -0.060 0.000 2.538 85 S HA 0.945 5.415 4.470 -0.000 0.000 0.288 85 S C -1.232 173.343 174.600 -0.041 0.000 1.108 85 S CA -0.459 57.720 58.200 -0.035 0.000 0.971 85 S CB 1.120 64.303 63.200 -0.029 0.000 1.041 85 S HN 0.711 nan 8.310 nan 0.000 0.483 86 L N 1.542 122.755 121.223 -0.017 0.000 2.720 86 L HA 0.777 5.117 4.340 -0.000 0.000 0.261 86 L C -1.182 175.705 176.870 0.028 0.000 1.046 86 L CA -1.102 53.734 54.840 -0.007 0.000 0.886 86 L CB 1.102 43.155 42.059 -0.010 0.000 1.493 86 L HN 0.432 nan 8.230 nan 0.000 0.407 87 R N 0.665 121.198 120.500 0.054 0.000 2.288 87 R HA 0.778 5.118 4.340 -0.000 0.000 0.326 87 R C -1.083 175.363 176.300 0.244 0.000 0.959 87 R CA -0.355 55.829 56.100 0.139 0.000 0.834 87 R CB 1.412 31.763 30.300 0.085 0.000 1.157 87 R HN 0.673 nan 8.270 nan 0.000 0.470 88 M N 2.263 121.973 119.600 0.184 0.000 2.149 88 M HA 0.417 4.897 4.480 -0.000 0.000 0.342 88 M C 0.158 176.472 176.300 0.023 0.000 1.068 88 M CA -0.582 54.785 55.300 0.111 0.000 0.991 88 M CB 1.798 34.429 32.600 0.051 0.000 1.596 88 M HN 0.301 nan 8.290 nan 0.000 0.439 89 R N 3.298 123.695 120.500 -0.172 0.000 2.491 89 R HA 0.351 4.691 4.340 -0.000 0.000 0.283 89 R C -1.079 175.102 176.300 -0.199 0.000 1.072 89 R CA 0.191 56.024 56.100 -0.445 0.000 1.048 89 R CB 0.678 30.543 30.300 -0.725 0.000 0.983 89 R HN 0.628 nan 8.270 nan 0.000 0.450 90 M N 3.622 123.124 119.600 -0.163 0.000 2.190 90 M HA 0.258 4.738 4.480 -0.000 0.000 0.312 90 M C 0.090 176.341 176.300 -0.081 0.000 0.990 90 M CA -0.384 54.865 55.300 -0.085 0.000 0.927 90 M CB 1.724 34.295 32.600 -0.048 0.000 1.571 90 M HN 0.771 nan 8.290 nan 0.000 0.427 91 A N 2.128 124.912 122.820 -0.060 0.000 2.063 91 A HA 0.480 4.800 4.320 -0.000 0.000 0.211 91 A C 1.033 178.600 177.584 -0.029 0.000 1.177 91 A CA 1.195 53.202 52.037 -0.049 0.000 0.759 91 A CB 0.262 19.236 19.000 -0.043 0.000 0.857 91 A HN 0.771 nan 8.150 nan 0.000 0.468 92 K N -1.669 118.720 120.400 -0.019 0.000 2.548 92 K HA 0.599 4.919 4.320 -0.000 0.000 0.282 92 K C -0.238 176.361 176.600 -0.002 0.000 1.006 92 K CA -0.047 56.235 56.287 -0.008 0.000 0.892 92 K CB -0.290 32.209 32.500 -0.002 0.000 1.499 92 K HN 0.099 nan 8.250 nan 0.000 0.433 93 T N 2.360 116.915 114.554 0.002 0.000 2.933 93 T HA 0.272 4.622 4.350 -0.000 0.000 0.306 93 T C -0.370 174.337 174.700 0.012 0.000 1.045 93 T CA 0.481 62.585 62.100 0.007 0.000 1.143 93 T CB -0.080 68.792 68.868 0.007 0.000 1.003 93 T HN 0.447 nan 8.240 nan 0.000 0.540 94 E N 2.301 122.511 120.200 0.016 0.000 2.356 94 E HA 0.255 4.605 4.350 -0.000 0.000 0.275 94 E C -0.822 175.795 176.600 0.029 0.000 0.904 94 E CA -0.912 55.502 56.400 0.024 0.000 0.757 94 E CB 1.751 31.466 29.700 0.024 0.000 1.232 94 E HN 0.454 nan 8.360 nan 0.000 0.442 95 N N 2.058 120.780 118.700 0.037 0.000 2.421 95 N HA 0.366 5.106 4.740 -0.000 0.000 0.285 95 N C -0.778 174.767 175.510 0.060 0.000 1.027 95 N CA -0.320 52.756 53.050 0.043 0.000 0.918 95 N CB 1.301 39.812 38.487 0.039 0.000 1.152 95 N HN 0.290 nan 8.380 nan 0.000 0.485 96 L N 2.128 123.389 121.223 0.063 0.000 2.275 96 L HA 0.447 4.787 4.340 -0.000 0.000 0.288 96 L C -0.235 176.696 176.870 0.101 0.000 1.046 96 L CA -0.760 54.129 54.840 0.082 0.000 0.805 96 L CB 1.384 43.482 42.059 0.066 0.000 1.193 96 L HN 0.059 nan 8.230 nan 0.000 0.426 97 V N 4.536 124.541 119.914 0.152 0.000 2.417 97 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 97 V C -0.088 176.164 176.094 0.263 0.000 1.024 97 V CA -0.653 61.752 62.300 0.176 0.000 0.861 97 V CB 2.077 33.992 31.823 0.154 0.000 0.985 97 V HN 0.403 nan 8.190 nan 0.000 0.436 98 V N 5.636 125.671 119.914 0.202 0.000 2.459 98 V HA 0.563 4.683 4.120 -0.000 0.000 0.295 98 V C -0.305 175.923 176.094 0.224 0.000 1.029 98 V CA -0.541 61.889 62.300 0.217 0.000 0.874 98 V CB 2.020 33.927 31.823 0.139 0.000 0.985 98 V HN 0.617 nan 8.190 nan 0.000 0.438 99 V N 5.381 125.480 119.914 0.307 0.000 2.487 99 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 99 V C -0.333 175.870 176.094 0.181 0.000 1.028 99 V CA -0.636 61.799 62.300 0.225 0.000 0.860 99 V CB 2.023 34.028 31.823 0.305 0.000 0.991 99 V HN 0.581 nan 8.190 nan 0.000 0.427 100 V N 4.334 124.296 119.914 0.080 0.000 2.459 100 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 100 V C -0.168 175.919 176.094 -0.012 0.000 1.029 100 V CA -0.542 61.806 62.300 0.079 0.000 0.874 100 V CB 1.776 33.654 31.823 0.091 0.000 0.985 100 V HN 0.961 nan 8.190 nan 0.000 0.438 101 Q N 3.124 122.904 119.800 -0.034 0.000 2.314 101 Q HA 0.727 5.067 4.340 -0.000 0.000 0.259 101 Q C -0.671 175.372 176.000 0.070 0.000 0.951 101 Q CA -0.498 55.269 55.803 -0.060 0.000 0.909 101 Q CB 1.524 30.250 28.738 -0.020 0.000 1.236 101 Q HN 0.919 nan 8.270 nan 0.000 0.444 102 A N 3.761 126.663 122.820 0.137 0.000 2.385 102 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 102 A C 0.335 177.992 177.584 0.121 0.000 1.094 102 A CA 0.162 52.279 52.037 0.133 0.000 0.729 102 A CB 1.001 20.084 19.000 0.138 0.000 1.194 102 A HN 1.104 nan 8.150 nan 0.000 0.442 103 G N 2.118 110.958 108.800 0.065 0.000 2.583 103 G HA2 0.054 4.014 3.960 -0.000 0.000 0.292 103 G HA3 0.054 4.014 3.960 -0.000 0.000 0.292 103 G C 0.950 175.869 174.900 0.031 0.000 1.203 103 G CA 0.424 45.551 45.100 0.045 0.000 0.987 103 G HN 2.141 nan 8.290 nan 0.000 0.554 104 G N -0.131 108.677 108.800 0.013 0.000 3.959 104 G HA2 0.524 4.484 3.960 -0.000 0.000 0.298 104 G HA3 0.524 4.484 3.960 -0.000 0.000 0.298 104 G C 0.070 174.936 174.900 -0.056 0.000 1.211 104 G CA 1.134 46.228 45.100 -0.009 0.000 1.001 104 G HN 0.624 nan 8.290 nan 0.000 0.561 105 K N -0.143 120.209 120.400 -0.080 0.000 2.328 105 K HA 0.697 5.017 4.320 -0.000 0.000 0.246 105 K C -0.564 175.843 176.600 -0.323 0.000 0.955 105 K CA -0.618 55.528 56.287 -0.235 0.000 0.817 105 K CB 2.214 34.520 32.500 -0.324 0.000 1.208 105 K HN 0.215 nan 8.250 nan 0.000 0.432 106 L N 1.871 122.819 121.223 -0.458 0.000 2.331 106 L HA 0.657 4.997 4.340 -0.000 0.000 0.275 106 L C -0.971 175.564 176.870 -0.558 0.000 1.022 106 L CA -1.012 53.566 54.840 -0.438 0.000 0.812 106 L CB 1.132 42.951 42.059 -0.401 0.000 1.257 106 L HN 0.670 nan 8.230 nan 0.000 0.435 107 Y N 1.251 121.468 120.300 -0.138 0.000 2.442 107 Y HA 0.628 5.178 4.550 0.000 0.000 0.344 107 Y C -0.267 175.600 175.900 -0.054 0.000 0.976 107 Y CA -0.744 57.310 58.100 -0.077 0.000 1.040 107 Y CB 2.200 40.627 38.460 -0.054 0.000 1.228 107 Y HN 0.465 nan 8.280 nan 0.000 0.451 108 R N 1.869 122.433 120.500 0.106 0.000 2.744 108 R HA 0.950 5.290 4.340 -0.000 0.000 0.279 108 R C -1.795 174.547 176.300 0.071 0.000 0.977 108 R CA -0.745 55.397 56.100 0.069 0.000 0.906 108 R CB 1.713 32.023 30.300 0.018 0.000 1.197 108 R HN 0.822 nan 8.270 nan 0.000 0.463 109 A N 2.705 125.569 122.820 0.073 0.000 2.498 109 A HA 0.714 5.034 4.320 -0.000 0.000 0.298 109 A C -1.502 176.119 177.584 0.062 0.000 1.075 109 A CA -0.634 51.440 52.037 0.060 0.000 0.714 109 A CB 2.162 21.197 19.000 0.058 0.000 1.299 109 A HN 0.395 nan 8.150 nan 0.000 0.407 110 V N 1.114 121.057 119.914 0.048 0.000 2.735 110 V HA 0.741 4.861 4.120 -0.000 0.000 0.310 110 V C -0.131 175.988 176.094 0.041 0.000 1.061 110 V CA -0.623 61.705 62.300 0.047 0.000 0.913 110 V CB 1.914 33.758 31.823 0.035 0.000 1.005 110 V HN 0.960 nan 8.190 nan 0.000 0.428 111 R N 2.199 122.726 120.500 0.044 0.000 2.564 111 R HA 0.470 4.810 4.340 -0.000 0.000 0.284 111 R C -0.953 175.368 176.300 0.034 0.000 1.031 111 R CA -0.556 55.565 56.100 0.036 0.000 0.904 111 R CB 2.293 32.615 30.300 0.036 0.000 1.199 111 R HN 0.930 nan 8.270 nan 0.000 0.443 112 E N 3.021 123.237 120.200 0.027 0.000 2.266 112 E HA 0.344 4.694 4.350 -0.000 0.000 0.277 112 E C -1.333 175.280 176.600 0.022 0.000 1.018 112 E CA -0.689 55.726 56.400 0.024 0.000 0.840 112 E CB 1.575 31.287 29.700 0.020 0.000 1.082 112 E HN 0.259 nan 8.360 nan 0.000 0.395 113 V N 5.110 125.036 119.914 0.021 0.000 2.376 113 V HA 0.254 4.373 4.120 -0.000 0.000 0.287 113 V C -0.242 175.860 176.094 0.013 0.000 1.015 113 V CA -0.880 61.430 62.300 0.018 0.000 0.834 113 V CB 1.229 33.063 31.823 0.019 0.000 1.001 113 V HN 0.679 nan 8.190 nan 0.000 0.428 114 K N 3.008 123.415 120.400 0.011 0.000 2.295 114 K HA 0.608 4.928 4.320 -0.000 0.000 0.270 114 K C -0.671 175.931 176.600 0.005 0.000 1.011 114 K CA -0.326 55.966 56.287 0.008 0.000 0.953 114 K CB 1.667 34.172 32.500 0.007 0.000 0.956 114 K HN 0.423 nan 8.250 nan 0.000 0.477 115 V N 1.761 121.676 119.914 0.002 0.000 2.680 115 V HA 0.334 4.454 4.120 -0.000 0.000 0.309 115 V C -0.002 176.090 176.094 -0.003 0.000 1.052 115 V CA -0.762 61.536 62.300 -0.003 0.000 0.908 115 V CB 2.027 33.845 31.823 -0.008 0.000 1.001 115 V HN 1.017 nan 8.190 nan 0.000 0.431 116 T N 0.571 115.122 114.554 -0.004 0.000 2.932 116 T HA 0.743 5.093 4.350 -0.000 0.000 0.289 116 T C 0.095 174.792 174.700 -0.005 0.000 1.039 116 T CA -0.550 61.548 62.100 -0.003 0.000 1.024 116 T CB 1.513 70.380 68.868 -0.000 0.000 1.090 116 T HN 0.299 nan 8.240 nan 0.000 0.496 117 I N 0.000 120.567 120.570 -0.004 0.000 2.984 117 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 117 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 117 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 117 I HN 0.000 nan 8.210 nan 0.000 0.494