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 2i7f_1_B DATA FIRST_RESID 3 DATA SEQUENCE NKLRLCQVAS VKDGEPVAVY QEKMPALAVY NVDGEVFVTD NLCTHGNAML DATA SEQUENCE TDGYQDGTII ECPFHGGSFD IATGAAKAFP CQIPIKTYPV TIEDGWVCID DATA SEQUENCE QP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.498 175.510 -0.021 0.000 1.280 3 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 3 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 4 K N 1.453 121.843 120.400 -0.016 0.000 2.397 4 K HA 0.219 4.539 4.320 0.001 0.000 0.265 4 K C 0.190 176.776 176.600 -0.023 0.000 0.982 4 K CA 0.144 56.425 56.287 -0.009 0.000 0.931 4 K CB 1.132 33.634 32.500 0.003 0.000 0.943 4 K HN 0.148 nan 8.250 nan 0.000 0.501 5 L N 2.958 124.170 121.223 -0.019 0.000 2.290 5 L HA 0.251 4.591 4.340 0.001 0.000 0.284 5 L C 0.150 177.017 176.870 -0.006 0.000 1.078 5 L CA -0.641 54.182 54.840 -0.028 0.000 0.815 5 L CB 0.765 42.802 42.059 -0.036 0.000 1.162 5 L HN 0.319 nan 8.230 nan 0.000 0.435 6 R N 3.014 123.498 120.500 -0.026 0.000 2.216 6 R HA 0.294 4.634 4.340 0.001 0.000 0.332 6 R C 0.622 177.026 176.300 0.173 0.000 1.056 6 R CA 0.011 56.132 56.100 0.034 0.000 0.901 6 R CB 0.635 30.766 30.300 -0.282 0.000 1.039 6 R HN 0.611 nan 8.270 nan 0.000 0.456 7 L N 1.362 122.758 121.223 0.288 0.000 2.262 7 L HA 0.309 4.649 4.340 0.001 0.000 0.197 7 L C 0.457 177.506 176.870 0.298 0.000 1.073 7 L CA 0.322 55.284 54.840 0.204 0.000 0.800 7 L CB 0.115 42.213 42.059 0.065 0.000 0.987 7 L HN 0.696 nan 8.230 nan 0.000 0.470 8 C N -2.468 116.952 119.300 0.201 0.000 3.303 8 C HA 0.368 4.828 4.460 0.001 0.000 0.340 8 C C -0.649 173.843 174.990 -0.831 0.000 1.274 8 C CA -1.297 57.529 59.018 -0.321 0.000 1.234 8 C CB 1.036 28.661 27.740 -0.192 0.000 1.532 8 C HN 0.318 nan 8.230 nan 0.000 0.483 9 Q N 1.160 120.158 119.800 -1.336 0.000 2.395 9 Q HA 0.221 4.561 4.340 0.001 0.000 0.271 9 Q C 1.281 176.989 176.000 -0.486 0.000 1.026 9 Q CA -0.023 55.138 55.803 -1.071 0.000 0.900 9 Q CB 1.267 29.475 28.738 -0.882 0.000 1.266 9 Q HN 0.636 nan 8.270 nan 0.000 0.430 10 V N 2.119 121.831 119.914 -0.337 0.000 2.380 10 V HA -0.343 3.777 4.120 0.001 0.000 0.251 10 V C 1.946 177.940 176.094 -0.168 0.000 1.063 10 V CA 2.341 64.527 62.300 -0.190 0.000 1.055 10 V CB -0.938 30.809 31.823 -0.127 0.000 0.657 10 V HN 0.963 nan 8.190 nan 0.000 0.455 11 A N -0.512 122.195 122.820 -0.189 0.000 2.070 11 A HA -0.174 4.146 4.320 0.001 0.000 0.220 11 A C 2.385 179.886 177.584 -0.139 0.000 1.159 11 A CA 1.961 53.912 52.037 -0.144 0.000 0.656 11 A CB -0.484 18.432 19.000 -0.139 0.000 0.800 11 A HN 0.539 nan 8.150 nan 0.000 0.453 12 S N -0.853 114.738 115.700 -0.182 0.000 2.489 12 S HA 0.080 4.550 4.470 0.001 0.000 0.228 12 S C 0.518 175.047 174.600 -0.119 0.000 0.995 12 S CA 0.580 58.687 58.200 -0.154 0.000 0.934 12 S CB -0.047 63.035 63.200 -0.198 0.000 0.771 12 S HN 0.280 nan 8.310 nan 0.000 0.522 13 V N 3.082 122.929 119.914 -0.112 0.000 2.328 13 V HA 0.335 4.456 4.120 0.001 0.000 0.278 13 V C -0.199 175.867 176.094 -0.047 0.000 1.021 13 V CA -0.751 61.502 62.300 -0.078 0.000 0.838 13 V CB 0.854 32.635 31.823 -0.070 0.000 0.999 13 V HN 0.163 nan 8.190 nan 0.000 0.447 14 K N 2.462 122.842 120.400 -0.033 0.000 2.138 14 K HA 0.377 4.698 4.320 0.001 0.000 0.263 14 K C -0.482 176.128 176.600 0.017 0.000 0.965 14 K CA -0.869 55.411 56.287 -0.011 0.000 0.868 14 K CB 1.572 34.063 32.500 -0.015 0.000 1.083 14 K HN 0.584 nan 8.250 nan 0.000 0.443 15 D N 1.060 121.479 120.400 0.032 0.000 2.401 15 D HA 0.083 4.723 4.640 0.001 0.000 0.254 15 D C 0.940 177.271 176.300 0.052 0.000 1.192 15 D CA 1.508 55.544 54.000 0.059 0.000 0.885 15 D CB 0.616 41.449 40.800 0.054 0.000 1.147 15 D HN 0.787 nan 8.370 nan 0.000 0.478 16 G N 4.044 112.885 108.800 0.069 0.000 2.253 16 G HA2 -0.209 3.751 3.960 0.001 0.000 0.209 16 G HA3 -0.209 3.751 3.960 0.001 0.000 0.209 16 G C 0.343 175.266 174.900 0.038 0.000 0.997 16 G CA -0.100 45.035 45.100 0.058 0.000 0.640 16 G HN 0.526 nan 8.290 nan 0.000 0.496 17 E N 1.613 121.826 120.200 0.021 0.000 3.666 17 E HA 0.279 4.629 4.350 0.001 0.000 0.230 17 E C -2.688 173.884 176.600 -0.046 0.000 1.235 17 E CA -1.618 54.772 56.400 -0.017 0.000 1.096 17 E CB 2.016 31.703 29.700 -0.022 0.000 1.287 17 E HN 0.302 nan 8.360 nan 0.000 0.406 18 P HA -0.016 nan 4.420 nan 0.000 0.267 18 P C -0.210 176.964 177.300 -0.209 0.000 1.200 18 P CA -0.082 62.904 63.100 -0.190 0.000 0.772 18 P CB 0.959 32.470 31.700 -0.315 0.000 0.855 19 V N 2.106 121.874 119.914 -0.243 0.000 2.370 19 V HA 0.439 4.559 4.120 0.001 0.000 0.283 19 V C 0.658 176.630 176.094 -0.202 0.000 1.023 19 V CA -0.865 61.328 62.300 -0.178 0.000 0.857 19 V CB 0.989 32.729 31.823 -0.138 0.000 0.985 19 V HN 0.688 nan 8.190 nan 0.000 0.443 20 A N 5.414 128.145 122.820 -0.148 0.000 2.350 20 A HA 0.592 4.912 4.320 0.001 0.000 0.293 20 A C -0.296 177.212 177.584 -0.128 0.000 1.231 20 A CA -0.173 51.761 52.037 -0.171 0.000 0.883 20 A CB 0.106 19.068 19.000 -0.063 0.000 1.133 20 A HN 0.684 nan 8.150 nan 0.000 0.533 21 V N 4.303 124.085 119.914 -0.220 0.000 2.357 21 V HA 0.213 4.334 4.120 0.001 0.000 0.284 21 V C -1.066 174.891 176.094 -0.228 0.000 1.018 21 V CA -0.286 61.939 62.300 -0.125 0.000 0.841 21 V CB 0.697 32.464 31.823 -0.094 0.000 0.991 21 V HN 0.745 nan 8.190 nan 0.000 0.437 22 Y N 3.340 123.619 120.300 -0.034 0.000 2.751 22 Y HA 0.442 4.993 4.550 0.001 0.000 0.333 22 Y C 0.565 176.450 175.900 -0.025 0.000 1.122 22 Y CA -0.472 57.610 58.100 -0.029 0.000 1.367 22 Y CB 0.825 39.272 38.460 -0.022 0.000 1.242 22 Y HN 0.634 nan 8.280 nan 0.000 0.505 23 Q N 1.914 121.735 119.800 0.036 0.000 2.304 23 Q HA 0.078 4.418 4.340 0.001 0.000 0.260 23 Q C 1.042 177.057 176.000 0.025 0.000 0.965 23 Q CA 0.264 56.074 55.803 0.011 0.000 0.898 23 Q CB 0.812 29.520 28.738 -0.051 0.000 1.196 23 Q HN 0.687 nan 8.270 nan 0.000 0.402 24 E N 2.899 123.113 120.200 0.024 0.000 2.136 24 E HA -0.243 4.107 4.350 0.001 0.000 0.202 24 E C 0.036 176.648 176.600 0.020 0.000 1.019 24 E CA 1.479 57.894 56.400 0.024 0.000 0.819 24 E CB 0.195 29.902 29.700 0.011 0.000 0.739 24 E HN 0.487 nan 8.360 nan 0.000 0.458 25 K N -0.475 119.930 120.400 0.009 0.000 3.084 25 K HA 0.242 4.562 4.320 0.001 0.000 0.210 25 K C -0.569 176.038 176.600 0.012 0.000 1.137 25 K CA -0.161 56.134 56.287 0.013 0.000 1.010 25 K CB 0.739 33.245 32.500 0.010 0.000 0.806 25 K HN -0.041 nan 8.250 nan 0.000 0.460 26 M N 1.118 120.722 119.600 0.007 0.000 2.658 26 M HA 0.450 4.930 4.480 0.001 0.000 0.295 26 M C -2.540 173.765 176.300 0.009 0.000 1.248 26 M CA -2.243 53.056 55.300 -0.002 0.000 0.843 26 M CB 1.227 33.789 32.600 -0.063 0.000 1.749 26 M HN -0.091 nan 8.290 nan 0.000 0.464 27 P HA 0.236 nan 4.420 nan 0.000 0.269 27 P C -0.611 176.662 177.300 -0.044 0.000 1.209 27 P CA -0.273 62.839 63.100 0.020 0.000 0.776 27 P CB 0.118 31.849 31.700 0.051 0.000 0.876 28 A N 3.227 126.002 122.820 -0.076 0.000 2.608 28 A HA 0.058 4.379 4.320 0.001 0.000 0.239 28 A C 0.269 177.705 177.584 -0.247 0.000 1.018 28 A CA 0.485 52.344 52.037 -0.297 0.000 0.766 28 A CB -0.836 17.975 19.000 -0.315 0.000 0.928 28 A HN 0.524 nan 8.150 nan 0.000 0.512 29 L N 1.448 122.478 121.223 -0.322 0.000 2.330 29 L HA 0.727 5.067 4.340 0.001 0.000 0.271 29 L C 0.467 177.192 176.870 -0.242 0.000 1.013 29 L CA -0.587 54.121 54.840 -0.220 0.000 0.816 29 L CB 2.041 43.961 42.059 -0.232 0.000 1.287 29 L HN 0.802 nan 8.230 nan 0.000 0.435 30 A N 2.099 124.816 122.820 -0.172 0.000 2.355 30 A HA 0.796 5.116 4.320 0.001 0.000 0.317 30 A C -0.973 176.397 177.584 -0.357 0.000 1.094 30 A CA -0.494 51.349 52.037 -0.324 0.000 0.764 30 A CB 1.602 20.402 19.000 -0.333 0.000 1.230 30 A HN 0.368 nan 8.150 nan 0.000 0.448 31 V N 2.711 122.352 119.914 -0.455 0.000 2.495 31 V HA 0.577 4.697 4.120 0.001 0.000 0.298 31 V C -1.181 174.714 176.094 -0.332 0.000 1.031 31 V CA -0.415 61.740 62.300 -0.241 0.000 0.871 31 V CB 0.878 32.625 31.823 -0.126 0.000 0.988 31 V HN 0.791 nan 8.190 nan 0.000 0.432 32 Y N 2.131 122.470 120.300 0.064 0.000 2.570 32 Y HA 0.575 5.125 4.550 0.001 0.000 0.345 32 Y C 0.117 176.062 175.900 0.075 0.000 1.014 32 Y CA -1.325 56.827 58.100 0.086 0.000 1.063 32 Y CB 1.582 40.137 38.460 0.158 0.000 1.272 32 Y HN 0.557 nan 8.280 nan 0.000 0.477 33 N N 0.874 119.718 118.700 0.240 0.000 2.399 33 N HA 0.458 5.198 4.740 0.001 0.000 0.280 33 N C -2.121 173.493 175.510 0.173 0.000 1.008 33 N CA -0.324 52.804 53.050 0.130 0.000 0.894 33 N CB 1.691 40.209 38.487 0.051 0.000 1.273 33 N HN 0.471 nan 8.380 nan 0.000 0.486 34 V N 3.760 123.786 119.914 0.186 0.000 2.305 34 V HA 0.248 4.369 4.120 0.001 0.000 0.275 34 V C -0.446 175.720 176.094 0.120 0.000 1.020 34 V CA -0.713 61.701 62.300 0.190 0.000 0.811 34 V CB 0.841 32.849 31.823 0.307 0.000 1.031 34 V HN 0.709 nan 8.190 nan 0.000 0.439 35 D N 4.314 124.759 120.400 0.074 0.000 2.708 35 D HA -0.203 4.437 4.640 0.001 0.000 0.236 35 D C 1.353 177.667 176.300 0.024 0.000 1.146 35 D CA 1.698 55.725 54.000 0.045 0.000 0.662 35 D CB -1.083 39.746 40.800 0.048 0.000 1.059 35 D HN 1.297 nan 8.370 nan 0.000 0.428 36 G N -0.153 108.653 108.800 0.010 0.000 2.217 36 G HA2 -0.349 3.611 3.960 0.001 0.000 0.246 36 G HA3 -0.349 3.611 3.960 0.001 0.000 0.246 36 G C 0.132 174.995 174.900 -0.061 0.000 0.990 36 G CA 0.451 45.539 45.100 -0.021 0.000 0.627 36 G HN 0.585 nan 8.290 nan 0.000 0.522 37 E N 0.459 120.611 120.200 -0.080 0.000 2.227 37 E HA 0.539 4.889 4.350 0.001 0.000 0.282 37 E C -0.039 176.323 176.600 -0.398 0.000 1.015 37 E CA -0.630 55.626 56.400 -0.241 0.000 0.823 37 E CB 1.323 30.892 29.700 -0.219 0.000 1.081 37 E HN 0.123 nan 8.360 nan 0.000 0.396 38 V N 5.459 125.085 119.914 -0.480 0.000 2.439 38 V HA 0.401 4.522 4.120 0.001 0.000 0.282 38 V C -0.643 175.101 176.094 -0.584 0.000 1.039 38 V CA -0.347 61.734 62.300 -0.366 0.000 0.913 38 V CB 0.524 32.248 31.823 -0.165 0.000 0.983 38 V HN 0.540 nan 8.190 nan 0.000 0.460 39 F N 2.776 122.804 119.950 0.131 0.000 2.588 39 F HA 0.750 5.278 4.527 0.000 0.000 0.314 39 F C -0.182 175.771 175.800 0.254 0.000 1.069 39 F CA -0.976 57.114 58.000 0.150 0.000 0.931 39 F CB 2.210 41.254 39.000 0.073 0.000 1.260 39 F HN 0.137 nan 8.300 nan 0.000 0.465 40 V N 1.235 121.402 119.914 0.422 0.000 2.531 40 V HA 0.691 4.811 4.120 0.001 0.000 0.301 40 V C -0.327 176.022 176.094 0.425 0.000 1.034 40 V CA -0.628 61.885 62.300 0.354 0.000 0.865 40 V CB 1.882 33.824 31.823 0.198 0.000 0.995 40 V HN 0.935 nan 8.190 nan 0.000 0.424 41 T N -0.070 114.737 114.554 0.423 0.000 2.858 41 T HA 0.570 4.920 4.350 0.001 0.000 0.285 41 T C -0.668 174.202 174.700 0.284 0.000 1.052 41 T CA -0.846 61.455 62.100 0.334 0.000 1.009 41 T CB 1.940 70.926 68.868 0.198 0.000 1.241 41 T HN 0.395 nan 8.240 nan 0.000 0.542 42 D N 1.090 121.618 120.400 0.214 0.000 2.372 42 D HA 0.263 4.903 4.640 0.001 0.000 0.243 42 D C 0.757 177.063 176.300 0.010 0.000 1.121 42 D CA -0.198 53.867 54.000 0.108 0.000 0.898 42 D CB 0.920 41.750 40.800 0.050 0.000 1.202 42 D HN 0.613 nan 8.370 nan 0.000 0.428 43 N N 0.831 119.506 118.700 -0.042 0.000 2.409 43 N HA -0.027 4.713 4.740 0.001 0.000 0.174 43 N C 0.021 175.513 175.510 -0.031 0.000 1.037 43 N CA -0.051 52.961 53.050 -0.064 0.000 0.898 43 N CB 0.010 38.402 38.487 -0.157 0.000 1.010 43 N HN 0.285 nan 8.380 nan 0.000 0.445 44 L N 1.613 122.825 121.223 -0.018 0.000 2.418 44 L HA 0.127 4.467 4.340 0.001 0.000 0.274 44 L C 0.133 177.019 176.870 0.027 0.000 1.135 44 L CA -0.116 54.739 54.840 0.025 0.000 0.870 44 L CB 0.064 42.146 42.059 0.039 0.000 1.154 44 L HN 0.137 nan 8.230 nan 0.000 0.462 45 C N 3.928 123.290 119.300 0.104 0.000 2.657 45 C HA 0.125 4.586 4.460 0.001 0.000 0.420 45 C C 2.095 177.210 174.990 0.208 0.000 1.323 45 C CA 0.253 59.395 59.018 0.206 0.000 1.894 45 C CB -0.012 27.936 27.740 0.347 0.000 2.681 45 C HN 1.018 nan 8.230 nan 0.000 0.613 46 T N 0.788 115.506 114.554 0.273 0.000 3.085 46 T HA -0.087 4.263 4.350 0.001 0.000 0.263 46 T C 1.533 176.404 174.700 0.285 0.000 1.127 46 T CA 1.518 63.757 62.100 0.233 0.000 1.103 46 T CB -0.501 68.504 68.868 0.229 0.000 0.921 46 T HN 0.934 nan 8.240 nan 0.000 0.510 47 H N 0.993 120.220 119.070 0.261 0.000 2.582 47 H HA 0.414 4.970 4.556 0.000 0.000 0.269 47 H C 0.900 176.344 175.328 0.194 0.000 0.962 47 H CA 0.894 57.066 56.048 0.207 0.000 1.230 47 H CB 0.379 30.273 29.762 0.220 0.000 1.445 47 H HN 0.566 nan 8.280 nan 0.000 0.528 48 G N 0.023 108.912 108.800 0.148 0.000 2.427 48 G HA2 -0.011 3.949 3.960 0.001 0.000 0.306 48 G HA3 -0.011 3.949 3.960 0.001 0.000 0.306 48 G C -1.362 173.653 174.900 0.191 0.000 1.280 48 G CA -0.810 44.349 45.100 0.099 0.000 0.837 48 G HN 0.143 nan 8.290 nan 0.000 0.482 49 N N 1.373 120.196 118.700 0.204 0.000 3.188 49 N HA 0.565 5.305 4.740 0.001 0.000 0.279 49 N C -0.113 175.552 175.510 0.258 0.000 1.213 49 N CA 0.422 53.589 53.050 0.195 0.000 1.138 49 N CB 0.815 39.391 38.487 0.150 0.000 1.417 49 N HN 0.854 nan 8.380 nan 0.000 0.526 50 A N 1.147 124.096 122.820 0.216 0.000 2.498 50 A HA 0.727 5.048 4.320 0.001 0.000 0.298 50 A C -0.519 177.104 177.584 0.065 0.000 1.075 50 A CA -0.644 51.451 52.037 0.096 0.000 0.714 50 A CB 1.584 20.628 19.000 0.074 0.000 1.299 50 A HN 0.173 nan 8.150 nan 0.000 0.407 51 M N 2.166 121.768 119.600 0.003 0.000 2.300 51 M HA 0.332 4.812 4.480 0.001 0.000 0.348 51 M C 0.758 177.051 176.300 -0.012 0.000 1.151 51 M CA -0.528 54.772 55.300 -0.000 0.000 1.046 51 M CB 0.956 33.549 32.600 -0.011 0.000 1.647 51 M HN 0.739 nan 8.290 nan 0.000 0.451 52 L N 1.355 122.589 121.223 0.017 0.000 2.217 52 L HA -0.133 4.207 4.340 0.001 0.000 0.211 52 L C 2.110 178.979 176.870 -0.002 0.000 1.107 52 L CA 1.273 56.150 54.840 0.061 0.000 0.783 52 L CB -0.669 41.481 42.059 0.152 0.000 0.919 52 L HN 0.836 nan 8.230 nan 0.000 0.442 53 T N -4.527 109.984 114.554 -0.071 0.000 2.977 53 T HA -0.143 4.207 4.350 0.001 0.000 0.271 53 T C 1.231 175.850 174.700 -0.136 0.000 1.105 53 T CA 0.973 62.999 62.100 -0.123 0.000 1.116 53 T CB -0.265 68.510 68.868 -0.156 0.000 0.878 53 T HN 0.224 nan 8.240 nan 0.000 0.509 54 D N 1.282 121.595 120.400 -0.146 0.000 2.349 54 D HA 0.223 4.864 4.640 0.001 0.000 0.215 54 D C 1.446 177.522 176.300 -0.373 0.000 1.016 54 D CA 0.275 54.149 54.000 -0.210 0.000 0.870 54 D CB 0.024 40.719 40.800 -0.175 0.000 0.917 54 D HN 0.591 nan 8.370 nan 0.000 0.524 55 G N -0.486 108.106 108.800 -0.346 0.000 2.666 55 G HA2 0.311 4.271 3.960 0.001 0.000 0.207 55 G HA3 0.311 4.271 3.960 0.001 0.000 0.207 55 G C -0.950 173.478 174.900 -0.787 0.000 1.481 55 G CA -0.337 44.429 45.100 -0.555 0.000 1.071 55 G HN 0.057 nan 8.290 nan 0.000 0.572 56 Y N -0.450 119.876 120.300 0.045 0.000 2.327 56 Y HA 0.416 4.966 4.550 0.000 0.000 0.325 56 Y C 0.181 176.117 175.900 0.061 0.000 0.999 56 Y CA -0.714 57.411 58.100 0.041 0.000 1.195 56 Y CB 1.716 40.191 38.460 0.025 0.000 1.132 56 Y HN 0.419 nan 8.280 nan 0.000 0.455 57 Q N 2.802 122.702 119.800 0.167 0.000 2.288 57 Q HA 0.186 4.527 4.340 0.001 0.000 0.258 57 Q C -1.203 174.868 176.000 0.119 0.000 0.957 57 Q CA -0.186 55.705 55.803 0.147 0.000 0.919 57 Q CB 0.906 29.740 28.738 0.161 0.000 1.185 57 Q HN 0.674 nan 8.270 nan 0.000 0.408 58 D N 3.649 124.101 120.400 0.086 0.000 2.404 58 D HA 0.333 4.973 4.640 0.001 0.000 0.267 58 D C 0.530 176.850 176.300 0.034 0.000 1.194 58 D CA 0.756 54.790 54.000 0.056 0.000 0.910 58 D CB 0.341 41.166 40.800 0.041 0.000 1.090 58 D HN 0.850 nan 8.370 nan 0.000 0.511 59 G N 3.092 111.917 108.800 0.042 0.000 2.602 59 G HA2 -0.408 3.552 3.960 0.001 0.000 0.310 59 G HA3 -0.408 3.552 3.960 0.001 0.000 0.310 59 G C 1.206 176.115 174.900 0.014 0.000 1.183 59 G CA 1.145 46.265 45.100 0.033 0.000 0.979 59 G HN 0.782 nan 8.290 nan 0.000 0.545 60 T N -0.690 113.849 114.554 -0.024 0.000 3.113 60 T HA 0.451 4.801 4.350 0.001 0.000 0.256 60 T C 1.047 175.670 174.700 -0.127 0.000 1.131 60 T CA 1.117 63.159 62.100 -0.096 0.000 1.074 60 T CB 0.049 68.855 68.868 -0.102 0.000 0.944 60 T HN 0.545 nan 8.240 nan 0.000 0.516 61 I N 1.657 122.188 120.570 -0.066 0.000 2.392 61 I HA 0.532 4.702 4.170 0.001 0.000 0.295 61 I C -0.470 175.647 176.117 -0.001 0.000 0.985 61 I CA -2.306 58.966 61.300 -0.048 0.000 1.221 61 I CB 1.350 39.331 38.000 -0.031 0.000 1.366 61 I HN 0.152 nan 8.210 nan 0.000 0.467 62 I N 5.659 126.246 120.570 0.028 0.000 2.355 62 I HA 0.279 4.450 4.170 0.001 0.000 0.288 62 I C 0.126 176.340 176.117 0.161 0.000 0.999 62 I CA -0.221 61.155 61.300 0.126 0.000 1.163 62 I CB 1.006 39.121 38.000 0.192 0.000 1.316 62 I HN 0.602 nan 8.210 nan 0.000 0.454 63 E N 6.826 127.127 120.200 0.169 0.000 2.229 63 E HA 0.179 4.530 4.350 0.001 0.000 0.283 63 E C -0.747 175.987 176.600 0.223 0.000 1.030 63 E CA -0.640 55.867 56.400 0.178 0.000 0.836 63 E CB 1.021 30.840 29.700 0.198 0.000 1.068 63 E HN 0.810 nan 8.360 nan 0.000 0.401 64 C N 7.099 126.522 119.300 0.205 0.000 2.634 64 C HA 0.110 4.571 4.460 0.001 0.000 0.417 64 C C -0.909 174.187 174.990 0.176 0.000 1.334 64 C CA -1.405 57.731 59.018 0.197 0.000 1.829 64 C CB 0.164 28.053 27.740 0.248 0.000 2.665 64 C HN 0.724 nan 8.230 nan 0.000 0.614 65 P HA -0.022 nan 4.420 nan 0.000 0.228 65 P C -0.047 177.211 177.300 -0.069 0.000 1.151 65 P CA 1.206 64.307 63.100 0.001 0.000 0.770 65 P CB -0.015 31.545 31.700 -0.233 0.000 0.786 66 F N -1.019 118.914 119.950 -0.028 0.000 2.470 66 F HA 0.336 4.863 4.527 0.000 0.000 0.329 66 F C 1.604 177.306 175.800 -0.163 0.000 1.072 66 F CA -0.774 57.063 58.000 -0.272 0.000 0.989 66 F CB 0.216 38.764 39.000 -0.754 0.000 1.193 66 F HN 0.001 nan 8.300 nan 0.000 0.481 67 H N -0.116 119.158 119.070 0.341 0.000 3.904 67 H HA -0.203 4.353 4.556 0.000 0.000 0.189 67 H C 1.502 176.887 175.328 0.094 0.000 0.960 67 H CA 0.812 56.960 56.048 0.165 0.000 1.226 67 H CB -1.334 28.506 29.762 0.130 0.000 1.078 67 H HN 1.072 nan 8.280 nan 0.000 0.347 68 G N -0.037 108.873 108.800 0.184 0.000 2.153 68 G HA2 -0.237 3.724 3.960 0.001 0.000 0.252 68 G HA3 -0.237 3.724 3.960 0.001 0.000 0.252 68 G C 0.658 175.592 174.900 0.056 0.000 0.994 68 G CA 0.522 45.681 45.100 0.097 0.000 0.698 68 G HN 1.035 nan 8.290 nan 0.000 0.521 69 G N -0.412 108.430 108.800 0.070 0.000 2.569 69 G HA2 0.716 4.676 3.960 0.001 0.000 0.249 69 G HA3 0.716 4.676 3.960 0.001 0.000 0.249 69 G C 0.296 175.124 174.900 -0.120 0.000 1.216 69 G CA 0.987 46.050 45.100 -0.063 0.000 0.845 69 G HN 1.788 nan 8.290 nan 0.000 0.568 70 S N -0.774 114.727 115.700 -0.331 0.000 2.607 70 S HA 0.799 5.269 4.470 0.001 0.000 0.273 70 S C -1.365 172.858 174.600 -0.628 0.000 1.148 70 S CA -0.917 57.104 58.200 -0.298 0.000 0.833 70 S CB 1.662 64.781 63.200 -0.135 0.000 1.130 70 S HN 0.430 nan 8.310 nan 0.000 0.470 71 F N 0.631 120.553 119.950 -0.046 0.000 2.588 71 F HA 0.464 4.992 4.527 0.000 0.000 0.314 71 F C 0.162 175.885 175.800 -0.128 0.000 1.069 71 F CA -0.806 57.146 58.000 -0.080 0.000 0.931 71 F CB 1.529 40.493 39.000 -0.060 0.000 1.260 71 F HN 0.702 nan 8.300 nan 0.000 0.465 72 D N 2.408 122.833 120.400 0.042 0.000 2.371 72 D HA 0.171 4.811 4.640 0.001 0.000 0.256 72 D C 1.147 177.343 176.300 -0.173 0.000 1.193 72 D CA 0.316 54.264 54.000 -0.087 0.000 0.881 72 D CB 0.940 41.677 40.800 -0.105 0.000 1.143 72 D HN 0.529 nan 8.370 nan 0.000 0.473 73 I N 3.282 123.647 120.570 -0.342 0.000 2.252 73 I HA -0.250 3.921 4.170 0.001 0.000 0.245 73 I C 2.381 178.096 176.117 -0.669 0.000 1.102 73 I CA 0.900 61.851 61.300 -0.581 0.000 1.385 73 I CB -0.002 37.540 38.000 -0.763 0.000 1.064 73 I HN 0.457 nan 8.210 nan 0.000 0.414 74 A N 0.327 122.651 122.820 -0.825 0.000 1.898 74 A HA -0.160 4.161 4.320 0.001 0.000 0.214 74 A C 2.373 179.752 177.584 -0.343 0.000 1.183 74 A CA 2.084 53.564 52.037 -0.927 0.000 0.622 74 A CB -0.814 17.699 19.000 -0.811 0.000 0.824 74 A HN 0.484 nan 8.150 nan 0.000 0.444 75 T N -5.569 108.838 114.554 -0.245 0.000 3.015 75 T HA 0.403 4.754 4.350 0.001 0.000 0.250 75 T C 1.536 176.177 174.700 -0.097 0.000 1.057 75 T CA 1.186 63.210 62.100 -0.127 0.000 1.066 75 T CB 0.226 69.038 68.868 -0.094 0.000 0.959 75 T HN 1.675 nan 8.240 nan 0.000 0.488 76 G N 1.719 110.456 108.800 -0.106 0.000 2.179 76 G HA2 -0.097 3.864 3.960 0.001 0.000 0.260 76 G HA3 -0.097 3.864 3.960 0.001 0.000 0.260 76 G C 0.412 175.354 174.900 0.071 0.000 0.977 76 G CA 0.061 45.125 45.100 -0.059 0.000 0.641 76 G HN 1.285 nan 8.290 nan 0.000 0.533 77 A N 0.341 123.189 122.820 0.046 0.000 2.531 77 A HA 0.666 4.986 4.320 0.001 0.000 0.236 77 A C 1.148 178.817 177.584 0.143 0.000 1.062 77 A CA 1.126 53.204 52.037 0.068 0.000 0.760 77 A CB 0.209 19.203 19.000 -0.009 0.000 0.995 77 A HN 2.156 nan 8.150 nan 0.000 0.501 78 A N 2.485 125.367 122.820 0.104 0.000 2.477 78 A HA 0.449 4.769 4.320 0.001 0.000 0.246 78 A C 0.977 178.410 177.584 -0.252 0.000 1.078 78 A CA 0.031 51.979 52.037 -0.150 0.000 0.770 78 A CB 0.240 19.155 19.000 -0.141 0.000 1.011 78 A HN 0.868 nan 8.150 nan 0.000 0.494 79 K N 1.504 121.679 120.400 -0.375 0.000 2.758 79 K HA 0.387 4.707 4.320 0.001 0.000 0.247 79 K C 0.992 177.298 176.600 -0.490 0.000 1.155 79 K CA 0.697 56.776 56.287 -0.347 0.000 1.011 79 K CB -0.617 31.739 32.500 -0.239 0.000 1.633 79 K HN 0.768 nan 8.250 nan 0.000 0.438 80 A N 2.144 124.722 122.820 -0.403 0.000 2.477 80 A HA 0.328 4.648 4.320 0.001 0.000 0.246 80 A C -0.317 177.025 177.584 -0.403 0.000 1.078 80 A CA -0.101 51.710 52.037 -0.376 0.000 0.770 80 A CB -0.605 18.282 19.000 -0.188 0.000 1.011 80 A HN 0.174 nan 8.150 nan 0.000 0.494 81 F N 2.920 122.784 119.950 -0.143 0.000 2.545 81 F HA 0.242 4.769 4.527 0.000 0.000 0.348 81 F C -0.775 174.920 175.800 -0.176 0.000 1.163 81 F CA -1.069 56.834 58.000 -0.161 0.000 1.331 81 F CB 0.227 39.155 39.000 -0.120 0.000 1.138 81 F HN 0.467 nan 8.300 nan 0.000 0.602 82 P HA 0.055 nan 4.420 nan 0.000 0.253 82 P C -0.319 176.868 177.300 -0.188 0.000 1.260 82 P CA 0.186 63.173 63.100 -0.187 0.000 0.800 82 P CB -0.348 30.964 31.700 -0.645 0.000 1.162 83 C N 0.544 119.724 119.300 -0.200 0.000 2.662 83 C HA 0.151 4.611 4.460 0.001 0.000 0.420 83 C C 1.880 176.829 174.990 -0.067 0.000 1.314 83 C CA 0.152 59.059 59.018 -0.185 0.000 1.963 83 C CB -0.171 27.200 27.740 -0.615 0.000 2.686 83 C HN 0.372 nan 8.230 nan 0.000 0.609 84 Q N 0.768 120.605 119.800 0.062 0.000 2.546 84 Q HA 0.295 4.636 4.340 0.001 0.000 0.226 84 Q C -0.200 175.877 176.000 0.127 0.000 0.769 84 Q CA -0.028 55.830 55.803 0.092 0.000 0.954 84 Q CB 0.181 28.991 28.738 0.121 0.000 1.319 84 Q HN 0.712 nan 8.270 nan 0.000 0.534 85 I N 4.909 125.588 120.570 0.181 0.000 2.496 85 I HA 0.127 4.297 4.170 0.001 0.000 0.285 85 I C -2.132 174.137 176.117 0.255 0.000 1.080 85 I CA -1.925 59.477 61.300 0.171 0.000 1.404 85 I CB 0.634 38.721 38.000 0.145 0.000 1.403 85 I HN -0.014 nan 8.210 nan 0.000 0.539 86 P HA 0.116 nan 4.420 nan 0.000 0.271 86 P C -0.415 176.873 177.300 -0.019 0.000 1.216 86 P CA -0.117 63.072 63.100 0.148 0.000 0.776 86 P CB 0.507 32.242 31.700 0.058 0.000 0.881 87 I N -1.018 119.395 120.570 -0.261 0.000 2.638 87 I HA 0.316 4.486 4.170 0.001 0.000 0.286 87 I C 0.582 176.573 176.117 -0.210 0.000 1.088 87 I CA -0.837 60.230 61.300 -0.388 0.000 1.397 87 I CB 0.372 37.949 38.000 -0.705 0.000 1.414 87 I HN 0.204 nan 8.210 nan 0.000 0.566 88 K N 3.676 123.971 120.400 -0.175 0.000 2.401 88 K HA 0.191 4.511 4.320 0.001 0.000 0.278 88 K C -0.082 176.365 176.600 -0.254 0.000 1.018 88 K CA -0.050 56.100 56.287 -0.229 0.000 0.981 88 K CB 0.635 32.977 32.500 -0.263 0.000 0.933 88 K HN 0.926 nan 8.250 nan 0.000 0.477 89 T N 0.473 114.838 114.554 -0.315 0.000 2.912 89 T HA 0.473 4.823 4.350 0.001 0.000 0.288 89 T C -1.035 173.455 174.700 -0.350 0.000 1.030 89 T CA -0.776 61.218 62.100 -0.176 0.000 1.020 89 T CB 0.738 69.562 68.868 -0.072 0.000 1.056 89 T HN 0.377 nan 8.240 nan 0.000 0.480 90 Y N 0.541 120.876 120.300 0.058 0.000 2.406 90 Y HA 0.507 5.058 4.550 0.000 0.000 0.340 90 Y C -2.447 173.496 175.900 0.073 0.000 0.975 90 Y CA -2.776 55.356 58.100 0.054 0.000 1.056 90 Y CB 1.539 40.026 38.460 0.045 0.000 1.210 90 Y HN 0.522 nan 8.280 nan 0.000 0.448 91 P HA 0.059 nan 4.420 nan 0.000 0.267 91 P C -0.512 176.861 177.300 0.121 0.000 1.205 91 P CA 0.042 63.221 63.100 0.133 0.000 0.765 91 P CB 0.826 32.580 31.700 0.091 0.000 0.828 92 V N 4.370 124.336 119.914 0.088 0.000 2.465 92 V HA 0.277 4.397 4.120 0.001 0.000 0.279 92 V C 0.643 176.755 176.094 0.030 0.000 1.045 92 V CA 0.120 62.450 62.300 0.050 0.000 0.938 92 V CB 1.335 33.163 31.823 0.008 0.000 0.986 92 V HN 0.553 nan 8.190 nan 0.000 0.467 93 T N 6.191 120.766 114.554 0.034 0.000 2.855 93 T HA 0.672 5.023 4.350 0.001 0.000 0.281 93 T C -0.389 174.333 174.700 0.035 0.000 1.007 93 T CA -0.233 61.885 62.100 0.030 0.000 1.009 93 T CB 1.312 70.200 68.868 0.033 0.000 0.983 93 T HN 0.374 nan 8.240 nan 0.000 0.455 94 I N 2.625 123.213 120.570 0.030 0.000 2.406 94 I HA 0.397 4.568 4.170 0.001 0.000 0.290 94 I C -0.090 176.062 176.117 0.059 0.000 0.999 94 I CA -0.603 60.725 61.300 0.046 0.000 1.124 94 I CB 1.647 39.657 38.000 0.016 0.000 1.289 94 I HN 0.527 nan 8.210 nan 0.000 0.441 95 E N 4.936 125.196 120.200 0.100 0.000 2.241 95 E HA 0.142 4.492 4.350 0.001 0.000 0.263 95 E C -1.062 175.621 176.600 0.138 0.000 0.882 95 E CA -0.715 55.738 56.400 0.087 0.000 0.769 95 E CB 1.730 31.466 29.700 0.060 0.000 1.185 95 E HN 0.519 nan 8.360 nan 0.000 0.415 96 D N 2.404 122.866 120.400 0.103 0.000 2.720 96 D HA -0.226 4.414 4.640 0.001 0.000 0.229 96 D C 0.821 177.238 176.300 0.195 0.000 1.198 96 D CA 1.977 56.051 54.000 0.123 0.000 0.639 96 D CB -1.069 39.795 40.800 0.106 0.000 1.003 96 D HN 0.987 nan 8.370 nan 0.000 0.411 97 G N -1.527 107.346 108.800 0.123 0.000 2.179 97 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 97 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 97 G C 0.070 174.951 174.900 -0.031 0.000 0.977 97 G CA 0.248 45.373 45.100 0.043 0.000 0.641 97 G HN 0.334 nan 8.290 nan 0.000 0.533 98 W N -0.095 121.192 121.300 -0.021 0.000 2.478 98 W HA 0.617 5.278 4.660 0.000 0.000 0.318 98 W C 0.344 176.847 176.519 -0.027 0.000 1.062 98 W CA -0.832 56.499 57.345 -0.023 0.000 1.210 98 W CB 1.693 31.140 29.460 -0.021 0.000 1.325 98 W HN 0.119 nan 8.180 nan 0.000 0.496 99 V N 4.784 124.775 119.914 0.128 0.000 2.439 99 V HA 0.142 4.262 4.120 0.001 0.000 0.271 99 V C 0.146 176.332 176.094 0.154 0.000 1.040 99 V CA -0.413 61.939 62.300 0.087 0.000 1.002 99 V CB -0.528 31.297 31.823 0.004 0.000 1.000 99 V HN 0.579 nan 8.190 nan 0.000 0.477 100 C N 6.350 125.713 119.300 0.105 0.000 2.561 100 C HA 0.825 5.286 4.460 0.001 0.000 0.319 100 C C 0.046 175.063 174.990 0.045 0.000 1.198 100 C CA -0.826 58.240 59.018 0.079 0.000 1.665 100 C CB 1.041 28.822 27.740 0.069 0.000 2.258 100 C HN 0.900 nan 8.230 nan 0.000 0.493 101 I N -1.190 119.393 120.570 0.022 0.000 3.145 101 I HA 0.631 4.801 4.170 0.001 0.000 0.313 101 I C -1.079 175.054 176.117 0.026 0.000 1.122 101 I CA -0.513 60.802 61.300 0.025 0.000 0.987 101 I CB 1.255 39.237 38.000 -0.030 0.000 1.236 101 I HN 0.331 nan 8.210 nan 0.000 0.453 102 D N 2.403 122.837 120.400 0.057 0.000 2.389 102 D HA 0.102 4.742 4.640 0.001 0.000 0.247 102 D C -0.246 176.078 176.300 0.039 0.000 1.128 102 D CA 0.165 54.195 54.000 0.050 0.000 0.884 102 D CB 1.083 41.923 40.800 0.068 0.000 1.194 102 D HN 0.523 nan 8.370 nan 0.000 0.441 103 Q N 2.985 122.798 119.800 0.022 0.000 2.308 103 Q HA 0.047 4.387 4.340 0.001 0.000 0.313 103 Q C -1.943 174.078 176.000 0.035 0.000 1.075 103 Q CA -0.603 55.210 55.803 0.016 0.000 0.995 103 Q CB 0.354 29.098 28.738 0.009 0.000 1.107 103 Q HN 0.251 nan 8.270 nan 0.000 0.380 104 P HA 0.000 nan 4.420 nan 0.000 0.216 104 P CA 0.000 63.135 63.100 0.058 0.000 0.800 104 P CB 0.000 31.735 31.700 0.059 0.000 0.726