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 3c4r_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIKHEHIRXA XNAWAHPDGE KVPAAEITRA YFELGXTFPE LYDDSHPEAL DATA SEQUENCE ARNTQKIFRW VEKDTPDAVE KIQALLPAIE KSXPPLLVAR XRSHSSAYFR DATA SEQUENCE ELVETRERLV RDADDFVAVA IAGF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.629 176.600 0.049 0.000 0.988 2 K CA 0.000 56.307 56.287 0.034 0.000 0.838 2 K CB 0.000 32.514 32.500 0.023 0.000 1.064 3 I N 3.243 123.841 120.570 0.046 0.000 2.339 3 I HA 0.238 4.406 4.170 -0.003 0.000 0.290 3 I C -0.442 175.721 176.117 0.076 0.000 0.994 3 I CA -0.637 60.710 61.300 0.078 0.000 1.191 3 I CB 1.460 39.487 38.000 0.045 0.000 1.343 3 I HN 0.258 nan 8.210 nan 0.000 0.458 4 K N 4.004 124.467 120.400 0.104 0.000 2.489 4 K HA -0.087 4.231 4.320 -0.003 0.000 0.278 4 K C 1.005 177.561 176.600 -0.074 0.000 1.000 4 K CA 0.139 56.404 56.287 -0.038 0.000 1.012 4 K CB 0.607 32.961 32.500 -0.243 0.000 0.903 4 K HN 0.521 nan 8.250 nan 0.000 0.485 5 H N 3.225 122.224 119.070 -0.118 0.000 2.353 5 H HA -0.184 4.369 4.556 -0.006 0.000 0.298 5 H C 1.612 176.870 175.328 -0.117 0.000 1.103 5 H CA 2.439 58.432 56.048 -0.092 0.000 1.293 5 H CB 0.408 30.125 29.762 -0.075 0.000 1.372 5 H HN 0.689 nan 8.280 nan 0.000 0.501 6 E N -0.088 120.016 120.200 -0.160 0.000 2.085 6 E HA -0.254 4.094 4.350 -0.003 0.000 0.194 6 E C 1.813 178.278 176.600 -0.226 0.000 0.994 6 E CA 1.529 57.797 56.400 -0.220 0.000 0.801 6 E CB -0.636 28.886 29.700 -0.295 0.000 0.743 6 E HN 0.712 nan 8.360 nan 0.000 0.453 7 H N 0.992 119.966 119.070 -0.160 0.000 2.421 7 H HA 0.058 4.613 4.556 -0.002 0.000 0.298 7 H C 2.395 177.664 175.328 -0.098 0.000 1.087 7 H CA 0.990 56.929 56.048 -0.182 0.000 1.330 7 H CB -0.317 29.326 29.762 -0.199 0.000 1.388 7 H HN 0.211 nan 8.280 nan 0.000 0.526 8 I N 0.541 121.093 120.570 -0.030 0.000 2.394 8 I HA -0.159 4.009 4.170 -0.003 0.000 0.251 8 I C 1.870 177.943 176.117 -0.073 0.000 1.136 8 I CA 0.534 61.794 61.300 -0.066 0.000 1.425 8 I CB -0.081 37.828 38.000 -0.152 0.000 1.079 8 I HN 0.047 nan 8.210 nan 0.000 0.425 14 A N 0.529 123.490 122.820 0.236 0.000 1.940 14 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 14 A C 1.734 179.502 177.584 0.306 0.000 1.176 14 A CA 1.694 53.870 52.037 0.231 0.000 0.631 14 A CB -0.831 18.266 19.000 0.161 0.000 0.814 14 A HN 0.512 nan 8.150 nan 0.000 0.446 15 W N 0.299 121.665 121.300 0.111 0.000 2.595 15 W HA 0.222 4.881 4.660 -0.002 0.000 0.257 15 W C 1.963 178.549 176.519 0.111 0.000 1.267 15 W CA 0.507 57.913 57.345 0.103 0.000 1.300 15 W CB -0.191 29.329 29.460 0.100 0.000 1.120 15 W HN 0.342 nan 8.180 nan 0.000 0.618 16 A N -1.676 121.255 122.820 0.186 0.000 2.303 16 A HA -0.006 4.312 4.320 -0.003 0.000 0.217 16 A C 1.770 179.352 177.584 -0.003 0.000 1.205 16 A CA 0.431 52.447 52.037 -0.034 0.000 0.875 16 A CB -0.993 17.903 19.000 -0.173 0.000 0.910 16 A HN 0.337 nan 8.150 nan 0.000 0.501 17 H N 1.898 120.983 119.070 0.024 0.000 2.352 17 H HA -0.072 4.484 4.556 -0.001 0.000 0.299 17 H C -0.269 175.062 175.328 0.005 0.000 1.097 17 H CA 2.260 58.315 56.048 0.012 0.000 1.311 17 H CB -0.511 29.276 29.762 0.041 0.000 1.377 17 H HN 0.450 nan 8.280 nan 0.000 0.504 18 P HA -0.024 nan 4.420 nan 0.000 0.204 18 P C 0.817 178.155 177.300 0.064 0.000 1.215 18 P CA 0.949 64.140 63.100 0.153 0.000 0.908 18 P CB -0.034 31.744 31.700 0.129 0.000 0.738 19 D N -0.706 119.718 120.400 0.040 0.000 2.348 19 D HA 0.249 4.887 4.640 -0.003 0.000 0.216 19 D C 1.197 177.463 176.300 -0.057 0.000 0.970 19 D CA 1.493 55.492 54.000 -0.003 0.000 0.889 19 D CB -0.198 40.605 40.800 0.006 0.000 0.912 19 D HN 0.504 nan 8.370 nan 0.000 0.524 20 G N -0.004 108.742 108.800 -0.090 0.000 2.362 20 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.517 20 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.517 20 G C 0.266 175.011 174.900 -0.258 0.000 1.256 20 G CA -0.240 44.760 45.100 -0.166 0.000 1.027 20 G HN 0.006 nan 8.290 nan 0.000 0.491 21 E N -0.223 119.769 120.200 -0.347 0.000 2.122 21 E HA 0.120 4.468 4.350 -0.003 0.000 0.190 21 E C 2.502 178.931 176.600 -0.285 0.000 0.977 21 E CA 1.343 57.422 56.400 -0.533 0.000 0.820 21 E CB -0.024 29.265 29.700 -0.685 0.000 0.770 21 E HN 0.346 nan 8.360 nan 0.000 0.462 22 K N 0.147 120.429 120.400 -0.197 0.000 2.160 22 K HA -0.121 4.198 4.320 -0.003 0.000 0.206 22 K C 2.016 178.544 176.600 -0.120 0.000 1.047 22 K CA 0.991 57.206 56.287 -0.120 0.000 0.930 22 K CB -0.625 31.821 32.500 -0.089 0.000 0.720 22 K HN 0.132 nan 8.250 nan 0.000 0.450 23 V N 1.244 121.058 119.914 -0.166 0.000 2.255 23 V HA -0.145 3.973 4.120 -0.003 0.000 0.243 23 V C -0.855 175.039 176.094 -0.333 0.000 1.038 23 V CA 1.508 63.704 62.300 -0.172 0.000 1.008 23 V CB -1.392 30.349 31.823 -0.137 0.000 0.645 23 V HN 0.139 nan 8.190 nan 0.000 0.449 24 P HA -0.198 nan 4.420 nan 0.000 0.215 24 P C 1.754 178.748 177.300 -0.510 0.000 1.157 24 P CA 2.288 64.637 63.100 -1.252 0.000 0.874 24 P CB -0.209 30.804 31.700 -1.146 0.000 0.790 25 A N -0.208 122.503 122.820 -0.181 0.000 1.908 25 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 25 A C 2.319 179.865 177.584 -0.062 0.000 1.181 25 A CA 2.348 54.346 52.037 -0.065 0.000 0.627 25 A CB -1.643 17.381 19.000 0.040 0.000 0.818 25 A HN 0.216 nan 8.150 nan 0.000 0.445 26 A N -0.656 122.130 122.820 -0.056 0.000 1.929 26 A HA -0.079 4.239 4.320 -0.003 0.000 0.216 26 A C 1.951 179.566 177.584 0.052 0.000 1.176 26 A CA 1.522 53.563 52.037 0.006 0.000 0.628 26 A CB -0.336 18.667 19.000 0.006 0.000 0.816 26 A HN 0.465 nan 8.150 nan 0.000 0.444 27 E N 0.338 120.567 120.200 0.048 0.000 2.047 27 E HA -0.143 4.205 4.350 -0.003 0.000 0.191 27 E C 2.019 178.729 176.600 0.184 0.000 0.987 27 E CA 1.199 57.701 56.400 0.170 0.000 0.799 27 E CB -0.531 29.383 29.700 0.357 0.000 0.752 27 E HN 0.724 nan 8.360 nan 0.000 0.449 28 I N 1.277 121.933 120.570 0.142 0.000 2.208 28 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 28 I C 2.346 178.522 176.117 0.099 0.000 1.097 28 I CA 1.452 62.828 61.300 0.127 0.000 1.363 28 I CB -0.644 37.381 38.000 0.041 0.000 1.051 28 I HN 0.063 nan 8.210 nan 0.000 0.413 29 T N 0.248 114.839 114.554 0.061 0.000 2.746 29 T HA -0.208 4.140 4.350 -0.003 0.000 0.267 29 T C 2.003 176.865 174.700 0.271 0.000 1.039 29 T CA 1.374 63.525 62.100 0.086 0.000 1.142 29 T CB -0.300 68.629 68.868 0.101 0.000 0.866 29 T HN 0.330 nan 8.240 nan 0.000 0.444 30 R N 0.980 121.624 120.500 0.240 0.000 2.073 30 R HA -0.011 4.327 4.340 -0.003 0.000 0.234 30 R C 2.621 179.061 176.300 0.234 0.000 1.134 30 R CA 1.415 57.669 56.100 0.258 0.000 0.952 30 R CB -0.475 29.932 30.300 0.178 0.000 0.850 30 R HN 0.356 nan 8.270 nan 0.000 0.433 31 A N 0.079 123.011 122.820 0.187 0.000 1.933 31 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 31 A C 2.002 179.665 177.584 0.131 0.000 1.175 31 A CA 1.380 53.504 52.037 0.146 0.000 0.628 31 A CB -0.899 18.182 19.000 0.134 0.000 0.814 31 A HN 0.641 nan 8.150 nan 0.000 0.444 32 Y N -0.493 119.795 120.300 -0.020 0.000 2.070 32 Y HA -0.268 4.281 4.550 -0.001 0.000 0.280 32 Y C 1.967 177.776 175.900 -0.152 0.000 1.148 32 Y CA 2.244 60.254 58.100 -0.150 0.000 1.125 32 Y CB -0.582 37.694 38.460 -0.307 0.000 0.975 32 Y HN 0.284 nan 8.280 nan 0.000 0.492 33 F N 0.560 120.590 119.950 0.134 0.000 2.293 33 F HA -0.124 4.401 4.527 -0.003 0.000 0.300 33 F C 2.274 178.067 175.800 -0.012 0.000 1.086 33 F CA 1.378 59.392 58.000 0.024 0.000 1.375 33 F CB -0.193 38.882 39.000 0.125 0.000 1.045 33 F HN 0.151 nan 8.300 nan 0.000 0.516 34 E N 0.247 120.555 120.200 0.180 0.000 2.150 34 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 34 E C 1.986 178.613 176.600 0.044 0.000 0.985 34 E CA 0.785 57.250 56.400 0.107 0.000 0.814 34 E CB -0.159 29.600 29.700 0.098 0.000 0.752 34 E HN 0.450 nan 8.360 nan 0.000 0.466 35 L N 0.181 121.400 121.223 -0.005 0.000 2.554 35 L HA 0.098 4.436 4.340 -0.003 0.000 0.226 35 L C 1.118 177.934 176.870 -0.091 0.000 1.137 35 L CA 0.101 54.912 54.840 -0.049 0.000 0.863 35 L CB -0.528 41.490 42.059 -0.069 0.000 0.985 35 L HN 0.143 nan 8.230 nan 0.000 0.451 39 F N 4.195 124.199 119.950 0.091 0.000 2.557 39 F HA 0.734 5.260 4.527 -0.002 0.000 0.316 39 F C -2.692 173.149 175.800 0.068 0.000 1.141 39 F CA -1.926 56.112 58.000 0.063 0.000 0.922 39 F CB 2.000 40.998 39.000 -0.004 0.000 1.194 39 F HN -0.163 nan 8.300 nan 0.000 0.443 40 P HA 0.106 nan 4.420 nan 0.000 0.274 40 P C -1.179 176.032 177.300 -0.150 0.000 1.260 40 P CA -0.224 62.403 63.100 -0.788 0.000 0.793 40 P CB 0.731 31.847 31.700 -0.973 0.000 1.048 41 E N -0.067 120.118 120.200 -0.025 0.000 2.257 41 E HA 0.324 4.672 4.350 -0.003 0.000 0.278 41 E C -0.661 175.863 176.600 -0.127 0.000 1.049 41 E CA -0.294 56.136 56.400 0.051 0.000 0.876 41 E CB 0.268 30.047 29.700 0.132 0.000 1.035 41 E HN 0.196 nan 8.360 nan 0.000 0.419 42 L N 3.376 124.474 121.223 -0.209 0.000 2.381 42 L HA 0.310 4.648 4.340 -0.003 0.000 0.268 42 L C -1.112 175.731 176.870 -0.044 0.000 0.997 42 L CA -0.568 54.024 54.840 -0.414 0.000 0.818 42 L CB 1.249 42.755 42.059 -0.921 0.000 1.310 42 L HN 0.501 nan 8.230 nan 0.000 0.416 43 Y N 2.611 122.845 120.300 -0.109 0.000 2.359 43 Y HA 0.180 4.728 4.550 -0.003 0.000 0.334 43 Y C 0.772 176.723 175.900 0.086 0.000 1.058 43 Y CA -1.126 56.858 58.100 -0.193 0.000 1.244 43 Y CB 0.704 38.888 38.460 -0.461 0.000 1.187 43 Y HN 0.622 nan 8.280 nan 0.000 0.510 44 D N 1.659 122.241 120.400 0.302 0.000 2.376 44 D HA -0.088 4.550 4.640 -0.003 0.000 0.268 44 D C 0.410 176.740 176.300 0.049 0.000 1.252 44 D CA -0.201 53.837 54.000 0.063 0.000 1.041 44 D CB 0.405 41.068 40.800 -0.230 0.000 1.109 44 D HN 0.696 nan 8.370 nan 0.000 0.552 45 D N -1.844 118.525 120.400 -0.052 0.000 2.371 45 D HA -0.113 4.525 4.640 -0.003 0.000 0.221 45 D C 1.333 177.664 176.300 0.052 0.000 0.986 45 D CA 0.293 54.300 54.000 0.012 0.000 0.899 45 D CB -0.218 40.564 40.800 -0.031 0.000 0.902 45 D HN 0.157 nan 8.370 nan 0.000 0.530 46 S N -1.223 114.524 115.700 0.079 0.000 2.786 46 S HA 0.021 4.489 4.470 -0.003 0.000 0.223 46 S C -0.472 174.221 174.600 0.155 0.000 0.956 46 S CA -0.308 57.950 58.200 0.096 0.000 0.961 46 S CB -0.522 62.735 63.200 0.096 0.000 0.784 46 S HN 0.320 nan 8.310 nan 0.000 0.519 47 H N -0.303 118.754 119.070 -0.021 0.000 2.834 47 H HA 0.471 5.025 4.556 -0.004 0.000 0.369 47 H C -1.731 173.584 175.328 -0.021 0.000 1.174 47 H CA -1.447 54.572 56.048 -0.047 0.000 1.165 47 H CB 0.990 30.716 29.762 -0.059 0.000 1.820 47 H HN 0.006 nan 8.280 nan 0.000 0.558 48 P HA -0.025 nan 4.420 nan 0.000 0.201 48 P C -0.419 176.922 177.300 0.068 0.000 1.038 48 P CA 0.655 63.772 63.100 0.027 0.000 0.756 48 P CB 0.298 31.993 31.700 -0.008 0.000 0.626 49 E N -0.161 120.080 120.200 0.068 0.000 2.515 49 E HA 0.224 4.572 4.350 -0.003 0.000 0.315 49 E C 1.182 177.851 176.600 0.116 0.000 1.523 49 E CA -0.237 56.205 56.400 0.071 0.000 1.704 49 E CB -0.428 29.300 29.700 0.046 0.000 1.395 49 E HN 0.177 nan 8.360 nan 0.000 0.490 50 A N 1.223 124.137 122.820 0.157 0.000 1.903 50 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 50 A C 2.013 179.678 177.584 0.134 0.000 1.191 50 A CA 1.315 53.479 52.037 0.212 0.000 0.638 50 A CB -0.356 18.767 19.000 0.205 0.000 0.823 50 A HN 0.480 nan 8.150 nan 0.000 0.451 51 L N -0.528 120.745 121.223 0.084 0.000 2.079 51 L HA -0.107 4.231 4.340 -0.003 0.000 0.210 51 L C 2.629 179.507 176.870 0.013 0.000 1.081 51 L CA 2.281 57.145 54.840 0.041 0.000 0.752 51 L CB -0.561 41.517 42.059 0.031 0.000 0.896 51 L HN 0.359 nan 8.230 nan 0.000 0.433 52 A N -1.313 121.521 122.820 0.023 0.000 2.016 52 A HA -0.084 4.234 4.320 -0.003 0.000 0.217 52 A C 2.376 179.959 177.584 -0.002 0.000 1.162 52 A CA 0.786 52.823 52.037 0.000 0.000 0.662 52 A CB -0.445 18.558 19.000 0.005 0.000 0.812 52 A HN 0.330 nan 8.150 nan 0.000 0.450 53 R N 1.123 121.650 120.500 0.045 0.000 2.090 53 R HA -0.070 4.269 4.340 -0.003 0.000 0.228 53 R C 1.320 177.557 176.300 -0.105 0.000 1.110 53 R CA 1.667 57.801 56.100 0.057 0.000 0.973 53 R CB -0.581 29.891 30.300 0.287 0.000 0.869 53 R HN 0.917 nan 8.270 nan 0.000 0.440 54 N N -1.484 117.118 118.700 -0.162 0.000 2.236 54 N HA -0.061 4.677 4.740 -0.003 0.000 0.196 54 N C 1.130 176.499 175.510 -0.236 0.000 1.114 54 N CA 0.374 53.232 53.050 -0.320 0.000 0.859 54 N CB 0.145 38.393 38.487 -0.397 0.000 0.982 54 N HN -0.092 nan 8.380 nan 0.000 0.493 55 T N 0.444 114.927 114.554 -0.118 0.000 2.985 55 T HA -0.124 4.225 4.350 -0.003 0.000 0.266 55 T C 1.787 176.491 174.700 0.006 0.000 1.076 55 T CA 0.972 63.063 62.100 -0.015 0.000 1.135 55 T CB -0.066 68.793 68.868 -0.016 0.000 0.890 55 T HN 0.332 nan 8.240 nan 0.000 0.480 56 Q N -0.004 119.729 119.800 -0.112 0.000 2.049 56 Q HA -0.053 4.286 4.340 -0.003 0.000 0.198 56 Q C 2.277 178.096 176.000 -0.301 0.000 0.971 56 Q CA 1.115 56.831 55.803 -0.146 0.000 0.833 56 Q CB -0.017 28.638 28.738 -0.139 0.000 0.896 56 Q HN 0.444 nan 8.270 nan 0.000 0.434 57 K N 0.389 120.492 120.400 -0.495 0.000 1.985 57 K HA -0.137 4.181 4.320 -0.003 0.000 0.210 57 K C 2.196 178.019 176.600 -1.295 0.000 1.047 57 K CA 1.685 57.375 56.287 -0.995 0.000 0.932 57 K CB -0.256 31.583 32.500 -1.102 0.000 0.716 57 K HN 0.268 nan 8.250 nan 0.000 0.439 58 I N 0.260 120.351 120.570 -0.799 0.000 2.118 58 I HA -0.298 3.870 4.170 -0.003 0.000 0.241 58 I C 2.085 177.958 176.117 -0.407 0.000 1.070 58 I CA 1.635 62.659 61.300 -0.460 0.000 1.327 58 I CB -0.368 37.393 38.000 -0.398 0.000 1.034 58 I HN 0.054 nan 8.210 nan 0.000 0.405 59 F N 0.341 120.166 119.950 -0.208 0.000 2.502 59 F HA -0.046 4.477 4.527 -0.007 0.000 0.298 59 F C 2.551 178.281 175.800 -0.117 0.000 1.111 59 F CA 0.745 58.673 58.000 -0.121 0.000 1.445 59 F CB -0.377 38.549 39.000 -0.124 0.000 1.081 59 F HN -0.045 nan 8.300 nan 0.000 0.558 60 R N -0.442 119.984 120.500 -0.123 0.000 2.148 60 R HA -0.141 4.197 4.340 -0.003 0.000 0.223 60 R C 1.735 178.015 176.300 -0.035 0.000 1.088 60 R CA 1.268 57.282 56.100 -0.143 0.000 0.985 60 R CB -0.250 29.861 30.300 -0.315 0.000 0.880 60 R HN 0.245 nan 8.270 nan 0.000 0.451 61 W N -0.150 121.132 121.300 -0.030 0.000 2.494 61 W HA 0.058 4.717 4.660 -0.002 0.000 0.286 61 W C 1.951 178.514 176.519 0.073 0.000 1.218 61 W CA 0.009 57.346 57.345 -0.014 0.000 1.313 61 W CB -0.697 28.722 29.460 -0.068 0.000 1.105 61 W HN -0.069 nan 8.180 nan 0.000 0.561 62 V N 1.557 121.601 119.914 0.218 0.000 2.343 62 V HA -0.290 3.829 4.120 -0.003 0.000 0.247 62 V C 2.237 178.438 176.094 0.179 0.000 1.051 62 V CA 2.480 64.847 62.300 0.112 0.000 1.036 62 V CB -0.974 30.833 31.823 -0.027 0.000 0.654 62 V HN 0.252 nan 8.190 nan 0.000 0.451 63 E N 0.588 120.886 120.200 0.164 0.000 2.208 63 E HA -0.119 4.230 4.350 -0.003 0.000 0.193 63 E C 0.965 177.646 176.600 0.135 0.000 0.988 63 E CA 0.561 57.041 56.400 0.132 0.000 0.828 63 E CB 0.002 29.760 29.700 0.096 0.000 0.763 63 E HN 0.562 nan 8.360 nan 0.000 0.478 64 K N 0.365 120.861 120.400 0.160 0.000 2.109 64 K HA 0.193 4.511 4.320 -0.003 0.000 0.243 64 K C -0.622 176.007 176.600 0.048 0.000 1.006 64 K CA -0.109 56.236 56.287 0.097 0.000 0.917 64 K CB 0.880 33.428 32.500 0.080 0.000 1.081 64 K HN -0.076 nan 8.250 nan 0.000 0.468 65 D N -0.312 120.064 120.400 -0.039 0.000 2.540 65 D HA -0.010 4.628 4.640 -0.003 0.000 0.229 65 D C -0.619 175.587 176.300 -0.157 0.000 1.250 65 D CA -0.063 53.855 54.000 -0.137 0.000 0.817 65 D CB 0.681 41.453 40.800 -0.046 0.000 1.060 65 D HN 0.543 nan 8.370 nan 0.000 0.508 66 T N -1.871 112.617 114.554 -0.111 0.000 2.918 66 T HA 0.163 4.511 4.350 -0.003 0.000 0.302 66 T C -1.681 172.949 174.700 -0.117 0.000 1.045 66 T CA -1.417 60.634 62.100 -0.081 0.000 1.114 66 T CB 1.644 70.494 68.868 -0.030 0.000 0.965 66 T HN -0.284 nan 8.240 nan 0.000 0.540 67 P HA -0.164 nan 4.420 nan 0.000 0.218 67 P C 1.057 178.303 177.300 -0.091 0.000 1.154 67 P CA 1.424 64.472 63.100 -0.087 0.000 0.872 67 P CB 0.023 31.692 31.700 -0.052 0.000 0.790 68 D N -1.452 118.909 120.400 -0.066 0.000 2.149 68 D HA -0.074 4.564 4.640 -0.003 0.000 0.201 68 D C 1.882 178.091 176.300 -0.151 0.000 0.972 68 D CA 1.095 55.053 54.000 -0.069 0.000 0.835 68 D CB -0.466 40.329 40.800 -0.008 0.000 0.966 68 D HN -0.014 nan 8.370 nan 0.000 0.476 69 A N -0.167 122.588 122.820 -0.109 0.000 1.873 69 A HA -0.074 4.244 4.320 -0.003 0.000 0.215 69 A C 2.442 179.890 177.584 -0.228 0.000 1.186 69 A CA 1.342 53.319 52.037 -0.100 0.000 0.616 69 A CB -0.883 18.136 19.000 0.031 0.000 0.823 69 A HN 0.184 nan 8.150 nan 0.000 0.442 70 V N 0.398 120.117 119.914 -0.325 0.000 2.287 70 V HA -0.316 3.802 4.120 -0.003 0.000 0.248 70 V C 2.603 178.614 176.094 -0.138 0.000 1.053 70 V CA 2.497 64.593 62.300 -0.339 0.000 1.027 70 V CB -0.739 30.885 31.823 -0.331 0.000 0.646 70 V HN 0.815 nan 8.190 nan 0.000 0.447 71 E N 0.191 120.305 120.200 -0.143 0.000 2.106 71 E HA -0.244 4.104 4.350 -0.003 0.000 0.192 71 E C 2.183 178.685 176.600 -0.163 0.000 0.984 71 E CA 1.261 57.611 56.400 -0.084 0.000 0.806 71 E CB -0.066 29.624 29.700 -0.018 0.000 0.750 71 E HN 0.587 nan 8.360 nan 0.000 0.458 72 K N 0.067 120.224 120.400 -0.406 0.000 2.283 72 K HA -0.061 4.258 4.320 -0.003 0.000 0.202 72 K C 1.958 178.169 176.600 -0.648 0.000 1.048 72 K CA 0.477 56.277 56.287 -0.812 0.000 0.948 72 K CB 0.181 31.777 32.500 -1.507 0.000 0.742 72 K HN 0.247 nan 8.250 nan 0.000 0.458 73 I N 1.174 121.541 120.570 -0.339 0.000 2.400 73 I HA -0.154 4.014 4.170 -0.003 0.000 0.248 73 I C 2.240 178.299 176.117 -0.096 0.000 1.109 73 I CA 1.141 62.353 61.300 -0.147 0.000 1.425 73 I CB -0.861 37.168 38.000 0.048 0.000 1.094 73 I HN 0.171 nan 8.210 nan 0.000 0.425 74 Q N 0.930 120.695 119.800 -0.057 0.000 2.096 74 Q HA -0.127 4.211 4.340 -0.003 0.000 0.204 74 Q C 2.378 178.360 176.000 -0.030 0.000 0.982 74 Q CA 1.821 57.611 55.803 -0.022 0.000 0.850 74 Q CB -0.477 28.262 28.738 0.002 0.000 0.901 74 Q HN 0.508 nan 8.270 nan 0.000 0.422 75 A N 0.627 123.410 122.820 -0.061 0.000 1.972 75 A HA -0.111 4.207 4.320 -0.003 0.000 0.219 75 A C 2.118 179.666 177.584 -0.060 0.000 1.169 75 A CA 0.943 52.961 52.037 -0.031 0.000 0.635 75 A CB -0.522 18.423 19.000 -0.091 0.000 0.810 75 A HN 0.311 nan 8.150 nan 0.000 0.446 76 L N -0.731 120.423 121.223 -0.115 0.000 2.418 76 L HA 0.014 4.352 4.340 -0.003 0.000 0.218 76 L C 2.259 179.125 176.870 -0.007 0.000 1.125 76 L CA 0.158 54.965 54.840 -0.054 0.000 0.835 76 L CB -0.288 41.717 42.059 -0.091 0.000 0.953 76 L HN 0.412 nan 8.230 nan 0.000 0.454 77 L N 0.506 121.719 121.223 -0.017 0.000 2.030 77 L HA -0.283 4.055 4.340 -0.003 0.000 0.222 77 L C -0.206 176.669 176.870 0.009 0.000 1.082 77 L CA 2.187 57.024 54.840 -0.005 0.000 0.785 77 L CB -1.708 40.346 42.059 -0.009 0.000 0.895 77 L HN 0.232 nan 8.230 nan 0.000 0.439 78 P HA -0.233 nan 4.420 nan 0.000 0.216 78 P C 1.284 178.604 177.300 0.032 0.000 1.154 78 P CA 2.113 65.223 63.100 0.016 0.000 0.865 78 P CB -0.059 31.648 31.700 0.012 0.000 0.789 79 A N -1.488 121.365 122.820 0.054 0.000 2.014 79 A HA -0.102 4.216 4.320 -0.003 0.000 0.218 79 A C 2.166 179.810 177.584 0.101 0.000 1.163 79 A CA 1.075 53.164 52.037 0.088 0.000 0.652 79 A CB -1.363 17.719 19.000 0.137 0.000 0.808 79 A HN 0.123 nan 8.150 nan 0.000 0.449 80 I N -0.610 120.009 120.570 0.082 0.000 2.277 80 I HA -0.183 3.985 4.170 -0.003 0.000 0.243 80 I C 2.274 178.406 176.117 0.024 0.000 1.094 80 I CA 1.240 62.602 61.300 0.103 0.000 1.393 80 I CB -0.367 37.678 38.000 0.076 0.000 1.078 80 I HN 0.383 nan 8.210 nan 0.000 0.417 81 E N 0.714 120.911 120.200 -0.006 0.000 2.274 81 E HA -0.243 4.105 4.350 -0.003 0.000 0.194 81 E C 1.910 178.493 176.600 -0.029 0.000 0.996 81 E CA 0.736 57.110 56.400 -0.044 0.000 0.840 81 E CB 0.048 29.726 29.700 -0.037 0.000 0.772 81 E HN 0.237 nan 8.360 nan 0.000 0.491 82 K N 1.312 121.717 120.400 0.009 0.000 2.167 82 K HA -0.043 4.275 4.320 -0.003 0.000 0.203 82 K C 0.860 177.480 176.600 0.034 0.000 1.052 82 K CA 0.766 57.068 56.287 0.026 0.000 0.956 82 K CB 0.215 32.743 32.500 0.047 0.000 0.735 82 K HN 0.080 nan 8.250 nan 0.000 0.451 86 P HA -0.253 nan 4.420 nan 0.000 0.220 86 P C 1.423 178.675 177.300 -0.080 0.000 1.155 86 P CA 0.778 63.826 63.100 -0.086 0.000 0.880 86 P CB 0.184 31.861 31.700 -0.038 0.000 0.790 87 L N -1.149 120.024 121.223 -0.084 0.000 2.017 87 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 87 L C 2.078 178.896 176.870 -0.087 0.000 1.073 87 L CA 1.937 56.737 54.840 -0.068 0.000 0.745 87 L CB -1.404 40.621 42.059 -0.057 0.000 0.894 87 L HN -0.092 nan 8.230 nan 0.000 0.432 88 L N -1.189 119.954 121.223 -0.134 0.000 2.141 88 L HA -0.136 4.203 4.340 -0.003 0.000 0.209 88 L C 2.592 179.379 176.870 -0.139 0.000 1.094 88 L CA 1.127 55.888 54.840 -0.132 0.000 0.763 88 L CB -1.315 40.626 42.059 -0.196 0.000 0.908 88 L HN 0.186 nan 8.230 nan 0.000 0.437 89 V N 0.209 120.019 119.914 -0.173 0.000 2.358 89 V HA -0.226 3.892 4.120 -0.003 0.000 0.246 89 V C 2.826 178.784 176.094 -0.227 0.000 1.047 89 V CA 1.516 63.702 62.300 -0.190 0.000 1.035 89 V CB -0.912 30.803 31.823 -0.179 0.000 0.658 89 V HN 0.448 nan 8.190 nan 0.000 0.452 90 A N -0.183 122.557 122.820 -0.134 0.000 1.902 90 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 90 A C 1.722 179.241 177.584 -0.108 0.000 1.181 90 A CA 0.978 52.983 52.037 -0.055 0.000 0.623 90 A CB -0.330 18.745 19.000 0.124 0.000 0.818 90 A HN 0.433 nan 8.150 nan 0.000 0.443 94 S N 0.211 115.798 115.700 -0.189 0.000 2.399 94 S HA -0.163 4.305 4.470 -0.003 0.000 0.231 94 S C 1.394 175.860 174.600 -0.222 0.000 1.022 94 S CA 1.417 59.516 58.200 -0.167 0.000 0.983 94 S CB -0.373 62.669 63.200 -0.263 0.000 0.803 94 S HN 0.448 nan 8.310 nan 0.000 0.480 95 H N 1.513 120.462 119.070 -0.202 0.000 2.545 95 H HA 0.118 4.673 4.556 -0.002 0.000 0.282 95 H C 2.308 177.574 175.328 -0.103 0.000 1.020 95 H CA 1.226 57.118 56.048 -0.259 0.000 1.243 95 H CB 0.029 29.323 29.762 -0.780 0.000 1.377 95 H HN 0.723 nan 8.280 nan 0.000 0.581 96 S N -1.960 113.769 115.700 0.047 0.000 2.593 96 S HA 0.129 4.597 4.470 -0.003 0.000 0.235 96 S C 0.840 175.492 174.600 0.086 0.000 1.059 96 S CA -0.227 58.019 58.200 0.077 0.000 0.953 96 S CB 0.616 63.866 63.200 0.083 0.000 0.897 96 S HN 0.120 nan 8.310 nan 0.000 0.507 97 S N 0.647 116.411 115.700 0.107 0.000 2.449 97 S HA 0.750 5.219 4.470 -0.003 0.000 0.310 97 S C 0.905 175.598 174.600 0.155 0.000 1.096 97 S CA -0.123 58.189 58.200 0.187 0.000 1.095 97 S CB 1.341 64.770 63.200 0.383 0.000 1.007 97 S HN 0.526 nan 8.310 nan 0.000 0.474 98 A N 4.670 127.567 122.820 0.128 0.000 1.968 98 A HA 0.028 4.346 4.320 -0.003 0.000 0.217 98 A C 1.678 179.320 177.584 0.096 0.000 1.169 98 A CA 1.204 53.292 52.037 0.085 0.000 0.638 98 A CB -0.949 18.092 19.000 0.069 0.000 0.812 98 A HN 1.019 nan 8.150 nan 0.000 0.446 99 Y N -0.472 119.824 120.300 -0.008 0.000 2.145 99 Y HA -0.195 4.353 4.550 -0.003 0.000 0.286 99 Y C 1.809 177.618 175.900 -0.151 0.000 1.145 99 Y CA 1.690 59.728 58.100 -0.102 0.000 1.148 99 Y CB -0.649 37.715 38.460 -0.160 0.000 0.981 99 Y HN 0.262 nan 8.280 nan 0.000 0.507 100 F N 0.300 120.139 119.950 -0.184 0.000 2.293 100 F HA -0.055 4.471 4.527 -0.002 0.000 0.300 100 F C 2.704 178.367 175.800 -0.228 0.000 1.086 100 F CA 1.619 59.450 58.000 -0.281 0.000 1.375 100 F CB -0.416 38.505 39.000 -0.132 0.000 1.045 100 F HN -0.003 nan 8.300 nan 0.000 0.516 101 R N 0.526 121.023 120.500 -0.004 0.000 2.073 101 R HA -0.158 4.180 4.340 -0.003 0.000 0.229 101 R C 2.198 178.444 176.300 -0.090 0.000 1.120 101 R CA 1.590 57.656 56.100 -0.058 0.000 0.967 101 R CB -0.310 29.962 30.300 -0.048 0.000 0.862 101 R HN 0.330 nan 8.270 nan 0.000 0.436 102 E N 0.093 120.227 120.200 -0.109 0.000 2.150 102 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 102 E C 1.843 178.345 176.600 -0.163 0.000 0.985 102 E CA 0.756 57.089 56.400 -0.113 0.000 0.814 102 E CB 0.039 29.688 29.700 -0.085 0.000 0.752 102 E HN 0.239 nan 8.360 nan 0.000 0.466 103 L N 0.197 121.257 121.223 -0.272 0.000 2.017 103 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 103 L C 2.332 179.108 176.870 -0.156 0.000 1.073 103 L CA 1.275 55.941 54.840 -0.290 0.000 0.745 103 L CB -0.483 41.288 42.059 -0.481 0.000 0.894 103 L HN 0.063 nan 8.230 nan 0.000 0.432 104 V N -0.849 118.995 119.914 -0.116 0.000 2.490 104 V HA -0.276 3.842 4.120 -0.003 0.000 0.250 104 V C 2.442 178.492 176.094 -0.074 0.000 1.061 104 V CA 1.694 63.946 62.300 -0.079 0.000 1.064 104 V CB -0.472 31.307 31.823 -0.073 0.000 0.670 104 V HN 0.461 nan 8.190 nan 0.000 0.461 105 E N -0.140 120.013 120.200 -0.078 0.000 2.072 105 E HA -0.159 4.189 4.350 -0.003 0.000 0.191 105 E C 2.303 178.868 176.600 -0.059 0.000 0.985 105 E CA 1.765 58.127 56.400 -0.063 0.000 0.801 105 E CB -0.240 29.425 29.700 -0.059 0.000 0.750 105 E HN 0.583 nan 8.360 nan 0.000 0.452 106 T N 0.672 115.185 114.554 -0.069 0.000 2.833 106 T HA -0.146 4.202 4.350 -0.003 0.000 0.269 106 T C 1.756 176.424 174.700 -0.054 0.000 1.054 106 T CA 0.847 62.910 62.100 -0.061 0.000 1.135 106 T CB -0.090 68.737 68.868 -0.069 0.000 0.869 106 T HN 0.053 nan 8.240 nan 0.000 0.466 107 R N 1.190 121.656 120.500 -0.057 0.000 2.092 107 R HA -0.089 4.249 4.340 -0.003 0.000 0.231 107 R C 1.968 178.246 176.300 -0.037 0.000 1.119 107 R CA 1.271 57.344 56.100 -0.045 0.000 0.970 107 R CB -0.231 30.041 30.300 -0.046 0.000 0.864 107 R HN 0.297 nan 8.270 nan 0.000 0.440 108 E N 0.544 120.720 120.200 -0.040 0.000 2.106 108 E HA -0.141 4.208 4.350 -0.003 0.000 0.192 108 E C 2.144 178.724 176.600 -0.033 0.000 0.984 108 E CA 0.899 57.279 56.400 -0.034 0.000 0.806 108 E CB -0.195 29.483 29.700 -0.035 0.000 0.750 108 E HN 0.348 nan 8.360 nan 0.000 0.458 109 R N 0.169 120.646 120.500 -0.038 0.000 2.075 109 R HA -0.014 4.324 4.340 -0.003 0.000 0.232 109 R C 2.627 178.901 176.300 -0.043 0.000 1.126 109 R CA 0.736 56.811 56.100 -0.041 0.000 0.963 109 R CB -0.312 29.962 30.300 -0.044 0.000 0.858 109 R HN 0.154 nan 8.270 nan 0.000 0.435 110 L N 0.119 121.320 121.223 -0.037 0.000 2.017 110 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 110 L C 2.393 179.250 176.870 -0.021 0.000 1.073 110 L CA 1.118 55.940 54.840 -0.031 0.000 0.745 110 L CB -0.478 41.568 42.059 -0.022 0.000 0.894 110 L HN 0.036 nan 8.230 nan 0.000 0.432 111 V N -0.328 119.576 119.914 -0.017 0.000 2.295 111 V HA -0.284 3.834 4.120 -0.003 0.000 0.246 111 V C 2.610 178.698 176.094 -0.010 0.000 1.049 111 V CA 1.730 64.026 62.300 -0.007 0.000 1.024 111 V CB -0.669 31.148 31.823 -0.009 0.000 0.648 111 V HN 0.400 nan 8.190 nan 0.000 0.447 112 R N -0.077 120.409 120.500 -0.023 0.000 2.081 112 R HA -0.162 4.176 4.340 -0.003 0.000 0.235 112 R C 2.107 178.381 176.300 -0.043 0.000 1.131 112 R CA 1.711 57.795 56.100 -0.027 0.000 0.960 112 R CB -0.463 29.818 30.300 -0.033 0.000 0.856 112 R HN 0.570 nan 8.270 nan 0.000 0.436 113 D N 0.414 120.774 120.400 -0.066 0.000 2.144 113 D HA -0.123 4.516 4.640 -0.003 0.000 0.199 113 D C 1.736 177.966 176.300 -0.117 0.000 0.984 113 D CA 1.352 55.275 54.000 -0.129 0.000 0.834 113 D CB -0.085 40.623 40.800 -0.154 0.000 0.955 113 D HN 0.244 nan 8.370 nan 0.000 0.465 114 A N 1.161 123.973 122.820 -0.014 0.000 1.969 114 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 114 A C 1.804 179.454 177.584 0.109 0.000 1.169 114 A CA 1.336 53.432 52.037 0.098 0.000 0.635 114 A CB -0.152 18.901 19.000 0.088 0.000 0.810 114 A HN 0.018 nan 8.150 nan 0.000 0.445 115 D N 0.235 120.663 120.400 0.047 0.000 2.183 115 D HA -0.094 4.544 4.640 -0.003 0.000 0.203 115 D C 1.005 177.335 176.300 0.050 0.000 0.969 115 D CA 0.996 55.025 54.000 0.047 0.000 0.842 115 D CB -0.325 40.487 40.800 0.021 0.000 0.957 115 D HN 0.371 nan 8.370 nan 0.000 0.484 116 D N -0.095 120.312 120.400 0.010 0.000 2.219 116 D HA -0.094 4.544 4.640 -0.003 0.000 0.205 116 D C 1.941 178.279 176.300 0.063 0.000 0.970 116 D CA 0.321 54.316 54.000 -0.009 0.000 0.851 116 D CB -0.300 40.446 40.800 -0.089 0.000 0.943 116 D HN 0.291 nan 8.370 nan 0.000 0.488 117 F N 0.750 120.694 119.950 -0.010 0.000 2.084 117 F HA -0.212 4.313 4.527 -0.003 0.000 0.296 117 F C 2.477 178.271 175.800 -0.010 0.000 1.111 117 F CA 0.450 58.443 58.000 -0.012 0.000 1.224 117 F CB 0.070 39.064 39.000 -0.011 0.000 0.991 117 F HN -0.188 nan 8.300 nan 0.000 0.471 118 V N 0.151 120.188 119.914 0.205 0.000 2.332 118 V HA -0.375 3.744 4.120 -0.003 0.000 0.248 118 V C 2.482 178.622 176.094 0.078 0.000 1.055 118 V CA 1.828 64.187 62.300 0.099 0.000 1.038 118 V CB -1.388 30.479 31.823 0.073 0.000 0.651 118 V HN 0.419 nan 8.190 nan 0.000 0.450 119 A N -0.131 122.734 122.820 0.075 0.000 1.865 119 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 119 A C 2.416 180.029 177.584 0.049 0.000 1.191 119 A CA 2.225 54.294 52.037 0.053 0.000 0.623 119 A CB -0.841 18.183 19.000 0.040 0.000 0.826 119 A HN 0.328 nan 8.150 nan 0.000 0.444 120 V N -0.134 119.819 119.914 0.065 0.000 2.324 120 V HA -0.298 3.820 4.120 -0.003 0.000 0.250 120 V C 3.013 179.118 176.094 0.018 0.000 1.060 120 V CA 2.151 64.480 62.300 0.048 0.000 1.042 120 V CB -1.204 30.678 31.823 0.098 0.000 0.650 120 V HN 0.635 nan 8.190 nan 0.000 0.450 121 A N -0.900 121.940 122.820 0.034 0.000 2.014 121 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 121 A C 2.088 179.669 177.584 -0.004 0.000 1.163 121 A CA 1.444 53.477 52.037 -0.005 0.000 0.652 121 A CB -0.440 18.553 19.000 -0.012 0.000 0.808 121 A HN 0.437 nan 8.150 nan 0.000 0.449 122 I N -0.171 120.414 120.570 0.025 0.000 2.233 122 I HA -0.131 4.037 4.170 -0.003 0.000 0.243 122 I C 2.771 178.924 176.117 0.061 0.000 1.093 122 I CA 1.160 62.496 61.300 0.059 0.000 1.380 122 I CB -0.454 37.585 38.000 0.066 0.000 1.067 122 I HN 0.289 nan 8.210 nan 0.000 0.413 123 A N -0.033 122.792 122.820 0.008 0.000 1.978 123 A HA -0.152 4.166 4.320 -0.003 0.000 0.220 123 A C 2.346 179.724 177.584 -0.344 0.000 1.170 123 A CA 1.807 53.818 52.037 -0.043 0.000 0.636 123 A CB -1.532 17.444 19.000 -0.041 0.000 0.810 123 A HN 0.475 nan 8.150 nan 0.000 0.448 124 G N -0.589 108.004 108.800 -0.346 0.000 2.744 124 G HA2 0.265 4.223 3.960 -0.003 0.000 0.211 124 G HA3 0.265 4.223 3.960 -0.003 0.000 0.211 124 G C 0.619 175.069 174.900 -0.750 0.000 1.143 124 G CA 0.175 44.931 45.100 -0.573 0.000 0.788 124 G HN 0.849 nan 8.290 nan 0.000 0.534 125 F N 0.000 119.955 119.950 0.008 0.000 2.286 125 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 125 F CA 0.000 58.003 58.000 0.005 0.000 1.383 125 F CB 0.000 39.003 39.000 0.005 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574