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 3fnj_1_F DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIDHHT VLADXQNATG KYVVLDVRNA PAQVKKDQIK DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVYDWTG GTTLGKTALL VLLSAGFEAY DATA SEQUENCE ELAGALEGWK GXQLPVETL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.513 175.510 0.006 0.000 1.280 2 N CA 0.000 53.052 53.050 0.003 0.000 0.885 2 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 D N 0.239 120.643 120.400 0.008 0.000 2.323 3 D HA 0.121 4.761 4.640 -0.000 0.000 0.209 3 D C 1.380 177.688 176.300 0.013 0.000 0.973 3 D CA 0.703 54.709 54.000 0.011 0.000 0.874 3 D CB 0.334 41.140 40.800 0.011 0.000 0.930 3 D HN 0.263 nan 8.370 nan 0.000 0.521 4 K N 0.362 120.768 120.400 0.010 0.000 2.243 4 K HA 0.064 4.384 4.320 -0.000 0.000 0.201 4 K C 1.656 178.262 176.600 0.010 0.000 1.051 4 K CA 0.485 56.779 56.287 0.011 0.000 0.970 4 K CB 0.267 32.772 32.500 0.008 0.000 0.755 4 K HN 0.034 nan 8.250 nan 0.000 0.465 5 K N 0.779 121.181 120.400 0.005 0.000 2.155 5 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 5 K C 2.018 178.623 176.600 0.008 0.000 1.052 5 K CA 0.881 57.167 56.287 -0.001 0.000 0.948 5 K CB 0.037 32.533 32.500 -0.007 0.000 0.728 5 K HN 0.103 nan 8.250 nan 0.000 0.448 6 I N 0.778 121.357 120.570 0.015 0.000 2.353 6 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 6 I C 2.416 178.553 176.117 0.034 0.000 1.119 6 I CA 0.966 62.280 61.300 0.023 0.000 1.417 6 I CB -0.075 37.937 38.000 0.020 0.000 1.078 6 I HN 0.127 nan 8.210 nan 0.000 0.421 7 E N 1.395 121.615 120.200 0.033 0.000 2.072 7 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 7 E C 1.997 178.633 176.600 0.059 0.000 0.985 7 E CA 1.243 57.669 56.400 0.042 0.000 0.801 7 E CB -0.197 29.524 29.700 0.035 0.000 0.750 7 E HN 0.301 nan 8.360 nan 0.000 0.452 8 L N 0.192 121.446 121.223 0.051 0.000 1.988 8 L HA -0.068 4.271 4.340 -0.000 0.000 0.207 8 L C 2.179 179.114 176.870 0.109 0.000 1.071 8 L CA 1.697 56.577 54.840 0.067 0.000 0.744 8 L CB -0.748 41.322 42.059 0.020 0.000 0.893 8 L HN 0.277 nan 8.230 nan 0.000 0.433 9 L N -0.791 120.476 121.223 0.073 0.000 2.043 9 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 9 L C 2.373 179.327 176.870 0.140 0.000 1.075 9 L CA 1.996 56.897 54.840 0.101 0.000 0.752 9 L CB -1.109 40.980 42.059 0.051 0.000 0.891 9 L HN 0.355 nan 8.230 nan 0.000 0.432 10 T N -1.465 113.152 114.554 0.105 0.000 2.708 10 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 10 T C 1.876 176.651 174.700 0.126 0.000 1.037 10 T CA 1.938 64.097 62.100 0.099 0.000 1.146 10 T CB -0.263 68.649 68.868 0.074 0.000 0.865 10 T HN 0.375 nan 8.240 nan 0.000 0.435 11 T N 0.782 115.418 114.554 0.137 0.000 2.732 11 T HA -0.040 4.310 4.350 -0.000 0.000 0.261 11 T C 1.625 176.443 174.700 0.196 0.000 1.040 11 T CA 0.951 63.137 62.100 0.144 0.000 1.145 11 T CB -0.563 68.382 68.868 0.127 0.000 0.866 11 T HN 0.371 nan 8.240 nan 0.000 0.427 12 Y N 1.959 122.322 120.300 0.105 0.000 2.069 12 Y HA -0.181 4.368 4.550 -0.000 0.000 0.278 12 Y C 2.041 178.076 175.900 0.226 0.000 1.175 12 Y CA 1.322 59.512 58.100 0.150 0.000 1.134 12 Y CB -0.608 37.919 38.460 0.112 0.000 0.965 12 Y HN 0.115 nan 8.280 nan 0.000 0.498 13 L N -0.264 121.125 121.223 0.276 0.000 2.191 13 L HA -0.205 4.134 4.340 -0.000 0.000 0.212 13 L C 2.543 179.526 176.870 0.190 0.000 1.103 13 L CA 1.452 56.412 54.840 0.200 0.000 0.769 13 L CB -0.775 41.373 42.059 0.148 0.000 0.908 13 L HN 0.362 nan 8.230 nan 0.000 0.438 14 S N -0.401 115.397 115.700 0.163 0.000 2.547 14 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 14 S C 1.696 176.425 174.600 0.215 0.000 0.980 14 S CA 0.558 58.860 58.200 0.169 0.000 0.941 14 S CB -0.390 62.898 63.200 0.147 0.000 0.763 14 S HN 0.448 nan 8.310 nan 0.000 0.532 15 L N -1.007 120.303 121.223 0.146 0.000 2.375 15 L HA 0.284 4.624 4.340 -0.000 0.000 0.215 15 L C 0.385 177.234 176.870 -0.036 0.000 1.108 15 L CA 0.215 55.062 54.840 0.013 0.000 0.830 15 L CB -0.240 41.696 42.059 -0.205 0.000 0.959 15 L HN 0.288 nan 8.230 nan 0.000 0.457 16 Y N -0.622 119.703 120.300 0.042 0.000 2.519 16 Y HA 0.574 5.124 4.550 0.000 0.000 0.324 16 Y C -0.034 175.841 175.900 -0.041 0.000 1.214 16 Y CA -0.855 57.261 58.100 0.027 0.000 1.260 16 Y CB 1.730 40.180 38.460 -0.016 0.000 1.311 16 Y HN -0.271 nan 8.280 nan 0.000 0.505 17 I N 0.825 121.460 120.570 0.108 0.000 2.722 17 I HA 0.221 4.391 4.170 -0.000 0.000 0.295 17 I C -1.344 174.785 176.117 0.020 0.000 1.161 17 I CA -0.873 60.378 61.300 -0.082 0.000 1.032 17 I CB 1.661 39.498 38.000 -0.273 0.000 1.244 17 I HN 0.581 nan 8.210 nan 0.000 0.421 18 D N 5.210 125.603 120.400 -0.012 0.000 2.414 18 D HA 0.020 4.660 4.640 -0.000 0.000 0.242 18 D C 1.396 177.718 176.300 0.037 0.000 1.129 18 D CA 0.302 54.319 54.000 0.028 0.000 0.885 18 D CB 0.778 41.564 40.800 -0.024 0.000 1.198 18 D HN 0.563 nan 8.370 nan 0.000 0.437 19 H N 2.759 121.899 119.070 0.117 0.000 2.491 19 H HA -0.155 4.401 4.556 0.000 0.000 0.290 19 H C 1.396 176.803 175.328 0.131 0.000 1.050 19 H CA 1.479 57.637 56.048 0.182 0.000 1.309 19 H CB -0.315 29.556 29.762 0.182 0.000 1.392 19 H HN 0.582 nan 8.280 nan 0.000 0.554 20 H N 1.895 120.590 119.070 -0.626 0.000 2.353 20 H HA -0.073 4.483 4.556 0.000 0.000 0.300 20 H C 1.638 176.883 175.328 -0.137 0.000 1.090 20 H CA 2.526 58.331 56.048 -0.405 0.000 1.327 20 H CB -0.262 29.258 29.762 -0.403 0.000 1.383 20 H HN 0.350 nan 8.280 nan 0.000 0.508 21 T N -0.420 114.015 114.554 -0.198 0.000 2.904 21 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 21 T C 2.258 176.950 174.700 -0.014 0.000 1.059 21 T CA 1.172 63.176 62.100 -0.159 0.000 1.137 21 T CB -0.347 68.463 68.868 -0.097 0.000 0.879 21 T HN 0.138 nan 8.240 nan 0.000 0.467 22 V N 1.238 121.152 119.914 0.001 0.000 2.407 22 V HA 0.013 4.132 4.120 -0.000 0.000 0.245 22 V C 2.356 178.581 176.094 0.218 0.000 1.041 22 V CA 1.016 63.370 62.300 0.089 0.000 1.040 22 V CB -0.525 31.350 31.823 0.086 0.000 0.671 22 V HN 0.394 nan 8.190 nan 0.000 0.455 23 L N -0.009 121.341 121.223 0.213 0.000 1.994 23 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 23 L C 2.669 179.587 176.870 0.080 0.000 1.071 23 L CA 1.882 56.824 54.840 0.170 0.000 0.745 23 L CB -0.617 41.443 42.059 0.001 0.000 0.892 23 L HN 0.367 nan 8.230 nan 0.000 0.431 24 A N -0.125 122.685 122.820 -0.016 0.000 1.859 24 A HA -0.326 3.993 4.320 -0.000 0.000 0.218 24 A C 1.212 178.805 177.584 0.016 0.000 1.209 24 A CA 1.883 53.890 52.037 -0.049 0.000 0.639 24 A CB -1.028 17.864 19.000 -0.180 0.000 0.835 24 A HN 0.623 nan 8.150 nan 0.000 0.450 28 N N 1.186 119.898 118.700 0.020 0.000 2.184 28 N HA 0.372 5.111 4.740 -0.000 0.000 0.206 28 N C 0.475 175.986 175.510 0.002 0.000 1.151 28 N CA 0.977 54.030 53.050 0.005 0.000 0.878 28 N CB 1.262 39.746 38.487 -0.006 0.000 1.014 28 N HN 0.453 nan 8.380 nan 0.000 0.512 29 A N -0.414 122.413 122.820 0.012 0.000 2.774 29 A HA -0.265 4.055 4.320 -0.000 0.000 0.290 29 A C 1.528 179.106 177.584 -0.011 0.000 1.484 29 A CA 1.657 53.698 52.037 0.007 0.000 0.863 29 A CB -2.492 16.512 19.000 0.006 0.000 0.989 29 A HN 0.312 nan 8.150 nan 0.000 0.554 30 T N -0.685 113.855 114.554 -0.023 0.000 3.007 30 T HA 0.266 4.615 4.350 -0.000 0.000 0.270 30 T C 2.022 176.679 174.700 -0.072 0.000 1.107 30 T CA 1.289 63.358 62.100 -0.052 0.000 1.118 30 T CB -0.361 68.463 68.868 -0.073 0.000 0.889 30 T HN 2.329 nan 8.240 nan 0.000 0.506 31 G N 2.872 111.637 108.800 -0.057 0.000 2.356 31 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.296 31 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.296 31 G C 0.703 175.521 174.900 -0.136 0.000 1.022 31 G CA 0.860 45.920 45.100 -0.065 0.000 0.961 31 G HN 0.689 nan 8.290 nan 0.000 0.510 32 K N -1.700 118.549 120.400 -0.252 0.000 2.393 32 K HA 0.312 4.632 4.320 -0.000 0.000 0.193 32 K C 0.177 176.448 176.600 -0.548 0.000 1.026 32 K CA 0.094 56.122 56.287 -0.431 0.000 1.064 32 K CB 0.535 32.682 32.500 -0.587 0.000 0.833 32 K HN 0.373 nan 8.250 nan 0.000 0.521 33 Y N -0.020 120.237 120.300 -0.071 0.000 2.633 33 Y HA 0.490 5.040 4.550 0.000 0.000 0.339 33 Y C -0.582 175.244 175.900 -0.123 0.000 1.045 33 Y CA -1.721 56.324 58.100 -0.092 0.000 1.098 33 Y CB 2.327 40.775 38.460 -0.020 0.000 1.296 33 Y HN -0.331 nan 8.280 nan 0.000 0.494 34 V N 2.095 122.038 119.914 0.048 0.000 2.501 34 V HA 0.229 4.349 4.120 -0.000 0.000 0.277 34 V C -0.836 175.352 176.094 0.156 0.000 1.004 34 V CA -0.935 61.393 62.300 0.047 0.000 0.862 34 V CB 1.172 32.965 31.823 -0.051 0.000 1.035 34 V HN 0.549 nan 8.190 nan 0.000 0.448 35 V N 6.450 126.425 119.914 0.100 0.000 2.485 35 V HA 0.190 4.310 4.120 -0.000 0.000 0.287 35 V C 0.123 176.286 176.094 0.116 0.000 1.022 35 V CA 0.353 62.702 62.300 0.082 0.000 1.067 35 V CB 0.853 32.655 31.823 -0.035 0.000 0.967 35 V HN 0.611 nan 8.190 nan 0.000 0.479 36 L N 4.593 125.887 121.223 0.117 0.000 2.298 36 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 36 L C -0.140 176.640 176.870 -0.151 0.000 1.013 36 L CA -0.608 54.235 54.840 0.005 0.000 0.824 36 L CB 1.617 43.650 42.059 -0.044 0.000 1.221 36 L HN 0.492 nan 8.230 nan 0.000 0.418 37 D N 2.835 123.070 120.400 -0.276 0.000 2.352 37 D HA 0.128 4.768 4.640 -0.000 0.000 0.245 37 D C 0.776 176.760 176.300 -0.527 0.000 1.224 37 D CA -0.274 53.259 54.000 -0.778 0.000 0.879 37 D CB 1.637 42.158 40.800 -0.465 0.000 1.057 37 D HN 0.336 nan 8.370 nan 0.000 0.491 38 V N 1.991 121.578 119.914 -0.546 0.000 3.633 38 V HA 0.275 4.395 4.120 -0.000 0.000 0.283 38 V C 1.002 176.956 176.094 -0.234 0.000 1.305 38 V CA -0.392 61.725 62.300 -0.306 0.000 1.153 38 V CB -0.830 30.860 31.823 -0.222 0.000 0.950 38 V HN 0.277 nan 8.190 nan 0.000 0.432 39 R N 1.850 122.165 120.500 -0.308 0.000 2.638 39 R HA 0.096 4.436 4.340 -0.000 0.000 0.268 39 R C 0.640 176.925 176.300 -0.025 0.000 1.006 39 R CA 0.385 56.402 56.100 -0.138 0.000 1.088 39 R CB 0.132 30.247 30.300 -0.309 0.000 0.950 39 R HN 0.367 nan 8.270 nan 0.000 0.419 40 N N 1.035 119.785 118.700 0.083 0.000 2.336 40 N HA 0.011 4.751 4.740 -0.000 0.000 0.189 40 N C 0.046 175.607 175.510 0.085 0.000 1.113 40 N CA 0.141 53.223 53.050 0.054 0.000 0.858 40 N CB 0.357 38.868 38.487 0.041 0.000 0.970 40 N HN 0.582 nan 8.380 nan 0.000 0.471 41 A N 2.467 125.395 122.820 0.179 0.000 2.536 41 A HA 0.080 4.400 4.320 -0.000 0.000 0.234 41 A C -0.563 177.079 177.584 0.096 0.000 1.076 41 A CA -0.644 51.504 52.037 0.185 0.000 0.769 41 A CB 0.093 19.323 19.000 0.382 0.000 1.020 41 A HN 0.077 nan 8.150 nan 0.000 0.508 42 P HA -0.124 nan 4.420 nan 0.000 0.211 42 P C 0.732 178.051 177.300 0.032 0.000 1.179 42 P CA 3.132 66.257 63.100 0.041 0.000 0.910 42 P CB 0.237 31.959 31.700 0.037 0.000 0.785 43 A N -2.395 120.452 122.820 0.045 0.000 3.091 43 A HA -0.057 4.263 4.320 -0.000 0.000 0.187 43 A C 1.880 179.489 177.584 0.041 0.000 1.645 43 A CA 0.617 52.671 52.037 0.028 0.000 1.370 43 A CB -1.566 17.441 19.000 0.012 0.000 1.098 43 A HN 0.205 nan 8.150 nan 0.000 0.374 44 Q N 0.724 120.552 119.800 0.047 0.000 2.435 44 Q HA 0.140 4.480 4.340 -0.000 0.000 0.207 44 Q C 1.520 177.566 176.000 0.078 0.000 0.956 44 Q CA 2.051 57.884 55.803 0.050 0.000 0.917 44 Q CB -0.139 28.622 28.738 0.038 0.000 0.997 44 Q HN 0.528 nan 8.270 nan 0.000 0.497 45 V N -0.212 119.769 119.914 0.112 0.000 2.500 45 V HA -0.113 4.007 4.120 -0.000 0.000 0.243 45 V C 1.879 178.148 176.094 0.292 0.000 1.039 45 V CA 1.473 63.883 62.300 0.183 0.000 1.053 45 V CB -0.230 31.710 31.823 0.195 0.000 0.695 45 V HN 0.281 nan 8.190 nan 0.000 0.463 46 K N 0.111 120.636 120.400 0.208 0.000 1.984 46 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 46 K C 1.524 178.141 176.600 0.027 0.000 1.046 46 K CA 1.535 57.852 56.287 0.050 0.000 0.934 46 K CB -0.148 32.298 32.500 -0.090 0.000 0.717 46 K HN 0.342 nan 8.250 nan 0.000 0.438 47 K N -0.541 119.876 120.400 0.030 0.000 9.641 47 K HA -0.240 4.080 4.320 -0.000 0.000 0.509 47 K C 0.456 177.058 176.600 0.004 0.000 0.371 47 K CA 2.150 58.454 56.287 0.028 0.000 1.955 47 K CB -1.282 31.251 32.500 0.055 0.000 0.718 47 K HN 0.168 nan 8.250 nan 0.000 1.078 48 D N 0.742 121.138 120.400 -0.007 0.000 2.433 48 D HA 0.351 4.990 4.640 -0.000 0.000 0.255 48 D C -0.539 175.735 176.300 -0.044 0.000 1.226 48 D CA 0.162 54.153 54.000 -0.014 0.000 1.015 48 D CB 0.968 41.767 40.800 -0.001 0.000 1.091 48 D HN 0.291 nan 8.370 nan 0.000 0.527 49 Q N 0.134 119.914 119.800 -0.033 0.000 2.872 49 Q HA 0.138 4.478 4.340 -0.000 0.000 0.221 49 Q C -1.386 174.569 176.000 -0.075 0.000 0.998 49 Q CA -0.440 55.341 55.803 -0.036 0.000 1.078 49 Q CB 0.382 29.107 28.738 -0.021 0.000 1.890 49 Q HN 0.450 nan 8.270 nan 0.000 0.512 50 I N 3.359 123.794 120.570 -0.225 0.000 2.826 50 I HA -0.073 4.097 4.170 -0.000 0.000 0.295 50 I C 0.713 176.734 176.117 -0.159 0.000 1.213 50 I CA 0.569 61.631 61.300 -0.395 0.000 1.436 50 I CB 0.221 37.588 38.000 -1.055 0.000 1.348 50 I HN 0.546 nan 8.210 nan 0.000 0.570 51 K N 5.035 125.423 120.400 -0.020 0.000 2.491 51 K HA 0.025 4.345 4.320 -0.000 0.000 0.279 51 K C 1.089 177.690 176.600 0.002 0.000 1.026 51 K CA 1.120 57.422 56.287 0.026 0.000 1.070 51 K CB 0.115 32.669 32.500 0.090 0.000 0.887 51 K HN 0.920 nan 8.250 nan 0.000 0.481 52 G N 1.949 110.752 108.800 0.006 0.000 2.179 52 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 52 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 52 G C 0.231 175.133 174.900 0.004 0.000 0.977 52 G CA 0.135 45.241 45.100 0.011 0.000 0.641 52 G HN 0.938 nan 8.290 nan 0.000 0.533 53 A N -0.298 122.513 122.820 -0.015 0.000 2.448 53 A HA 0.635 4.955 4.320 -0.000 0.000 0.239 53 A C 0.432 178.025 177.584 0.015 0.000 1.080 53 A CA 0.539 52.584 52.037 0.012 0.000 0.779 53 A CB 0.282 19.311 19.000 0.049 0.000 1.026 53 A HN 0.882 nan 8.150 nan 0.000 0.499 54 I N 1.373 121.952 120.570 0.016 0.000 2.420 54 I HA 0.396 4.566 4.170 -0.000 0.000 0.282 54 I C 0.808 176.893 176.117 -0.052 0.000 1.019 54 I CA -0.328 60.967 61.300 -0.008 0.000 1.130 54 I CB 1.279 39.285 38.000 0.010 0.000 1.262 54 I HN 0.815 nan 8.210 nan 0.000 0.454 58 A N 1.862 124.625 122.820 -0.095 0.000 2.024 58 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 58 A C 1.748 179.288 177.584 -0.072 0.000 1.164 58 A CA 2.147 54.130 52.037 -0.089 0.000 0.643 58 A CB -0.447 18.511 19.000 -0.070 0.000 0.806 58 A HN 0.717 nan 8.150 nan 0.000 0.451 59 K N -0.966 119.400 120.400 -0.057 0.000 2.103 59 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 59 K C 0.342 176.910 176.600 -0.053 0.000 1.052 59 K CA 1.476 57.735 56.287 -0.046 0.000 0.945 59 K CB -0.213 32.268 32.500 -0.032 0.000 0.722 59 K HN 0.261 nan 8.250 nan 0.000 0.443 60 D N 0.813 121.175 120.400 -0.063 0.000 2.349 60 D HA 0.025 4.664 4.640 -0.000 0.000 0.214 60 D C 1.678 177.925 176.300 -0.089 0.000 1.063 60 D CA 0.058 54.019 54.000 -0.066 0.000 0.847 60 D CB 0.343 41.107 40.800 -0.060 0.000 0.933 60 D HN 0.164 nan 8.370 nan 0.000 0.513 61 L N 0.988 122.147 121.223 -0.108 0.000 2.056 61 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 61 L C 2.211 178.992 176.870 -0.148 0.000 1.078 61 L CA 1.156 55.908 54.840 -0.147 0.000 0.749 61 L CB -0.063 41.896 42.059 -0.167 0.000 0.901 61 L HN -0.035 nan 8.230 nan 0.000 0.433 62 A N -1.420 121.333 122.820 -0.113 0.000 1.972 62 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 62 A C 2.383 179.920 177.584 -0.080 0.000 1.169 62 A CA 2.214 54.194 52.037 -0.094 0.000 0.635 62 A CB -0.942 18.019 19.000 -0.066 0.000 0.810 62 A HN 0.542 nan 8.150 nan 0.000 0.446 63 T N -1.633 112.877 114.554 -0.074 0.000 3.031 63 T HA 0.018 4.367 4.350 -0.000 0.000 0.254 63 T C 1.596 176.257 174.700 -0.065 0.000 1.060 63 T CA 0.685 62.750 62.100 -0.058 0.000 1.135 63 T CB -0.194 68.647 68.868 -0.046 0.000 0.896 63 T HN 0.501 nan 8.240 nan 0.000 0.472 64 R N 0.645 121.093 120.500 -0.086 0.000 2.426 64 R HA 0.386 4.725 4.340 -0.000 0.000 0.263 64 R C 1.688 177.912 176.300 -0.127 0.000 0.961 64 R CA -0.112 55.934 56.100 -0.090 0.000 1.086 64 R CB -0.296 29.950 30.300 -0.090 0.000 1.186 64 R HN 0.421 nan 8.270 nan 0.000 0.537 65 I N 0.845 121.325 120.570 -0.150 0.000 3.241 65 I HA -0.082 4.088 4.170 -0.000 0.000 0.280 65 I C 1.424 177.461 176.117 -0.133 0.000 1.320 65 I CA 0.620 61.781 61.300 -0.232 0.000 1.413 65 I CB 0.089 37.942 38.000 -0.245 0.000 1.060 65 I HN 0.199 nan 8.210 nan 0.000 0.500 66 G N -0.162 108.602 108.800 -0.059 0.000 2.985 66 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.209 66 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.209 66 G C 1.142 176.044 174.900 0.002 0.000 1.165 66 G CA -0.069 45.033 45.100 0.003 0.000 0.776 66 G HN 0.468 nan 8.290 nan 0.000 0.541 67 E N -0.466 119.709 120.200 -0.042 0.000 2.474 67 E HA 0.215 4.564 4.350 -0.000 0.000 0.194 67 E C 0.358 176.954 176.600 -0.007 0.000 1.041 67 E CA -0.202 56.182 56.400 -0.026 0.000 0.874 67 E CB 0.400 30.069 29.700 -0.052 0.000 0.914 67 E HN 0.336 nan 8.360 nan 0.000 0.498 68 L N 0.975 122.177 121.223 -0.034 0.000 2.344 68 L HA 0.337 4.677 4.340 -0.000 0.000 0.272 68 L C -0.063 177.003 176.870 0.327 0.000 1.035 68 L CA -1.009 53.855 54.840 0.041 0.000 0.807 68 L CB 0.947 42.718 42.059 -0.480 0.000 1.237 68 L HN -0.127 nan 8.230 nan 0.000 0.442 69 D N 1.813 122.494 120.400 0.469 0.000 2.274 69 D HA 0.243 4.883 4.640 -0.000 0.000 0.239 69 D C -1.972 174.618 176.300 0.483 0.000 1.104 69 D CA -2.025 52.197 54.000 0.369 0.000 0.840 69 D CB 1.835 42.769 40.800 0.224 0.000 1.100 69 D HN 0.133 nan 8.370 nan 0.000 0.477 70 P HA 0.054 nan 4.420 nan 0.000 0.242 70 P C 0.141 177.382 177.300 -0.097 0.000 1.198 70 P CA 0.486 63.416 63.100 -0.283 0.000 0.756 70 P CB 0.411 31.860 31.700 -0.417 0.000 0.911 71 A N -1.317 121.522 122.820 0.033 0.000 1.963 71 A HA 0.090 4.410 4.320 -0.000 0.000 0.207 71 A C 1.137 178.716 177.584 -0.008 0.000 1.243 71 A CA 0.503 52.538 52.037 -0.003 0.000 0.728 71 A CB -0.093 18.902 19.000 -0.008 0.000 0.895 71 A HN 0.036 nan 8.150 nan 0.000 0.467 72 K N 0.766 121.152 120.400 -0.023 0.000 2.168 72 K HA 0.355 4.675 4.320 -0.000 0.000 0.258 72 K C -0.707 175.763 176.600 -0.218 0.000 1.010 72 K CA 0.075 56.258 56.287 -0.172 0.000 0.929 72 K CB 0.466 32.785 32.500 -0.302 0.000 0.998 72 K HN 0.164 nan 8.250 nan 0.000 0.479 73 T N 2.104 116.551 114.554 -0.178 0.000 2.806 73 T HA 0.264 4.613 4.350 -0.000 0.000 0.290 73 T C -0.725 173.933 174.700 -0.070 0.000 0.966 73 T CA -0.293 61.820 62.100 0.022 0.000 1.060 73 T CB 0.074 69.106 68.868 0.273 0.000 0.927 73 T HN 0.208 nan 8.240 nan 0.000 0.485 74 Y N 1.350 121.756 120.300 0.177 0.000 2.387 74 Y HA 0.557 5.107 4.550 -0.000 0.000 0.330 74 Y C 0.089 176.035 175.900 0.075 0.000 1.133 74 Y CA -0.976 57.188 58.100 0.107 0.000 1.152 74 Y CB 1.375 39.844 38.460 0.016 0.000 1.215 74 Y HN 0.264 nan 8.280 nan 0.000 0.466 75 V N 4.210 124.243 119.914 0.199 0.000 2.419 75 V HA 0.368 4.488 4.120 -0.000 0.000 0.287 75 V C -0.512 175.639 176.094 0.096 0.000 1.017 75 V CA -0.954 61.402 62.300 0.094 0.000 0.844 75 V CB 1.081 32.892 31.823 -0.020 0.000 1.011 75 V HN 0.624 nan 8.190 nan 0.000 0.429 76 V N 3.631 123.579 119.914 0.056 0.000 2.863 76 V HA 0.898 5.017 4.120 -0.000 0.000 0.307 76 V C -0.716 175.429 176.094 0.086 0.000 1.061 76 V CA -0.407 61.905 62.300 0.019 0.000 1.024 76 V CB 1.457 33.241 31.823 -0.065 0.000 1.049 76 V HN 0.993 nan 8.190 nan 0.000 0.471 77 Y N 0.298 120.537 120.300 -0.100 0.000 2.581 77 Y HA 0.870 5.420 4.550 -0.000 0.000 0.337 77 Y C -1.000 174.845 175.900 -0.093 0.000 1.108 77 Y CA -0.967 57.078 58.100 -0.091 0.000 1.033 77 Y CB 1.497 39.880 38.460 -0.130 0.000 1.318 77 Y HN 0.741 nan 8.280 nan 0.000 0.459 78 D N 0.822 121.236 120.400 0.024 0.000 2.723 78 D HA 0.352 4.992 4.640 -0.000 0.000 0.247 78 D C 0.072 176.421 176.300 0.083 0.000 1.134 78 D CA -0.637 53.344 54.000 -0.032 0.000 1.099 78 D CB 0.804 41.660 40.800 0.094 0.000 1.287 78 D HN 0.606 nan 8.370 nan 0.000 0.634 79 W N -0.712 120.626 121.300 0.064 0.000 2.380 79 W HA -0.012 4.647 4.660 -0.001 0.000 0.317 79 W C 2.184 178.766 176.519 0.106 0.000 1.196 79 W CA 2.454 59.852 57.345 0.089 0.000 1.307 79 W CB -0.530 28.960 29.460 0.050 0.000 1.157 79 W HN 0.517 nan 8.180 nan 0.000 0.483 80 T N -5.675 109.086 114.554 0.344 0.000 2.969 80 T HA 0.433 4.782 4.350 -0.000 0.000 0.258 80 T C 1.497 176.315 174.700 0.196 0.000 0.962 80 T CA 0.524 62.762 62.100 0.230 0.000 0.903 80 T CB 0.358 69.337 68.868 0.184 0.000 1.177 80 T HN 0.429 nan 8.240 nan 0.000 0.511 81 G N 0.612 109.535 108.800 0.205 0.000 2.157 81 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.239 81 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.239 81 G C 0.945 175.956 174.900 0.185 0.000 0.982 81 G CA -0.031 45.193 45.100 0.207 0.000 0.650 81 G HN 1.046 nan 8.290 nan 0.000 0.527 82 G N -0.598 108.293 108.800 0.152 0.000 2.985 82 G HA2 0.419 4.379 3.960 -0.000 0.000 0.209 82 G HA3 0.419 4.379 3.960 -0.000 0.000 0.209 82 G C 0.650 175.614 174.900 0.106 0.000 1.165 82 G CA 1.457 46.630 45.100 0.121 0.000 0.776 82 G HN 0.627 nan 8.290 nan 0.000 0.541 83 T N -0.441 114.181 114.554 0.113 0.000 2.923 83 T HA 0.387 4.737 4.350 -0.000 0.000 0.281 83 T C 1.485 176.236 174.700 0.085 0.000 0.995 83 T CA 0.168 62.321 62.100 0.088 0.000 0.985 83 T CB 1.491 70.411 68.868 0.086 0.000 1.114 83 T HN 0.060 nan 8.240 nan 0.000 0.548 84 T N -0.306 114.284 114.554 0.060 0.000 3.188 84 T HA 0.153 4.503 4.350 -0.000 0.000 0.250 84 T C 1.660 176.373 174.700 0.022 0.000 1.077 84 T CA -0.084 62.045 62.100 0.048 0.000 0.967 84 T CB -0.320 68.572 68.868 0.040 0.000 1.006 84 T HN 0.165 nan 8.240 nan 0.000 0.552 85 L N 2.200 123.438 121.223 0.024 0.000 1.989 85 L HA 0.144 4.484 4.340 -0.000 0.000 0.211 85 L C 2.828 179.677 176.870 -0.034 0.000 1.071 85 L CA 2.165 57.002 54.840 -0.004 0.000 0.749 85 L CB -1.248 40.815 42.059 0.007 0.000 0.890 85 L HN 0.473 nan 8.230 nan 0.000 0.431 86 G N -0.994 107.789 108.800 -0.029 0.000 2.446 86 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.217 86 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.217 86 G C 1.705 176.546 174.900 -0.100 0.000 1.168 86 G CA 0.837 45.894 45.100 -0.072 0.000 0.771 86 G HN 0.359 nan 8.290 nan 0.000 0.551 87 K N -0.198 120.156 120.400 -0.077 0.000 2.148 87 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 87 K C 2.729 179.296 176.600 -0.055 0.000 1.050 87 K CA 1.418 57.660 56.287 -0.076 0.000 0.942 87 K CB -0.243 32.243 32.500 -0.023 0.000 0.724 87 K HN 0.205 nan 8.250 nan 0.000 0.446 88 T N 1.039 115.568 114.554 -0.041 0.000 2.777 88 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 88 T C 2.006 176.669 174.700 -0.061 0.000 1.040 88 T CA 1.338 63.414 62.100 -0.039 0.000 1.141 88 T CB -0.187 68.663 68.868 -0.030 0.000 0.868 88 T HN 0.315 nan 8.240 nan 0.000 0.444 89 A N 0.833 123.606 122.820 -0.079 0.000 2.019 89 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 89 A C 2.135 179.653 177.584 -0.110 0.000 1.164 89 A CA 1.026 52.999 52.037 -0.106 0.000 0.644 89 A CB -0.617 18.309 19.000 -0.123 0.000 0.805 89 A HN 0.349 nan 8.150 nan 0.000 0.449 90 L N -1.098 120.064 121.223 -0.101 0.000 2.156 90 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 90 L C 2.253 179.079 176.870 -0.073 0.000 1.095 90 L CA 1.271 56.050 54.840 -0.101 0.000 0.770 90 L CB -0.636 41.349 42.059 -0.125 0.000 0.914 90 L HN 0.445 nan 8.230 nan 0.000 0.439 91 L N -1.485 119.703 121.223 -0.058 0.000 2.056 91 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 91 L C 2.376 179.226 176.870 -0.033 0.000 1.078 91 L CA 1.555 56.373 54.840 -0.036 0.000 0.749 91 L CB -0.532 41.512 42.059 -0.026 0.000 0.901 91 L HN 0.025 nan 8.230 nan 0.000 0.433 92 V N -0.289 119.595 119.914 -0.050 0.000 2.287 92 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 92 V C 2.525 178.592 176.094 -0.045 0.000 1.053 92 V CA 2.246 64.513 62.300 -0.055 0.000 1.027 92 V CB -0.577 31.192 31.823 -0.091 0.000 0.646 92 V HN 0.434 nan 8.190 nan 0.000 0.447 93 L N -0.981 120.199 121.223 -0.072 0.000 2.023 93 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 93 L C 2.348 179.277 176.870 0.098 0.000 1.073 93 L CA 1.332 56.155 54.840 -0.029 0.000 0.745 93 L CB -0.479 41.515 42.059 -0.108 0.000 0.900 93 L HN 0.252 nan 8.230 nan 0.000 0.435 94 L N -0.881 120.356 121.223 0.022 0.000 2.265 94 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 94 L C 2.547 179.437 176.870 0.032 0.000 1.117 94 L CA 0.730 55.579 54.840 0.016 0.000 0.782 94 L CB -0.406 41.635 42.059 -0.030 0.000 0.914 94 L HN 0.245 nan 8.230 nan 0.000 0.441 95 S N -0.070 115.652 115.700 0.037 0.000 2.377 95 S HA -0.020 4.450 4.470 -0.000 0.000 0.223 95 S C 2.069 176.701 174.600 0.054 0.000 1.030 95 S CA 0.961 59.181 58.200 0.033 0.000 0.970 95 S CB -0.077 63.135 63.200 0.020 0.000 0.830 95 S HN 0.476 nan 8.310 nan 0.000 0.473 96 A N 0.366 123.256 122.820 0.116 0.000 2.209 96 A HA 0.425 4.745 4.320 -0.000 0.000 0.212 96 A C 1.764 179.387 177.584 0.064 0.000 1.158 96 A CA 1.362 53.496 52.037 0.163 0.000 0.742 96 A CB -0.746 18.470 19.000 0.360 0.000 0.790 96 A HN 0.778 nan 8.150 nan 0.000 0.472 97 G N -1.579 107.250 108.800 0.047 0.000 2.424 97 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.207 97 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.207 97 G C 0.198 175.062 174.900 -0.060 0.000 1.061 97 G CA -0.227 44.829 45.100 -0.073 0.000 0.657 97 G HN 0.404 nan 8.290 nan 0.000 0.508 98 F N 2.783 122.737 119.950 0.007 0.000 2.623 98 F HA 0.274 4.801 4.527 -0.000 0.000 0.381 98 F C 1.147 176.953 175.800 0.011 0.000 1.081 98 F CA 1.125 59.155 58.000 0.049 0.000 1.293 98 F CB 0.446 39.484 39.000 0.063 0.000 1.006 98 F HN 0.221 nan 8.300 nan 0.000 0.578 99 E N 2.187 122.494 120.200 0.177 0.000 2.227 99 E HA 0.637 4.987 4.350 -0.000 0.000 0.282 99 E C -0.813 175.777 176.600 -0.016 0.000 1.015 99 E CA -0.466 55.940 56.400 0.011 0.000 0.823 99 E CB 1.072 30.777 29.700 0.009 0.000 1.081 99 E HN 0.725 nan 8.360 nan 0.000 0.396 100 A N 3.845 126.489 122.820 -0.293 0.000 2.602 100 A HA 0.696 5.016 4.320 -0.000 0.000 0.290 100 A C -1.972 175.197 177.584 -0.693 0.000 1.114 100 A CA -0.598 51.272 52.037 -0.279 0.000 0.683 100 A CB 1.010 19.982 19.000 -0.047 0.000 1.281 100 A HN 0.597 nan 8.150 nan 0.000 0.416 101 Y N -0.814 119.479 120.300 -0.011 0.000 2.670 101 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 101 Y C -0.183 175.636 175.900 -0.134 0.000 1.185 101 Y CA -0.613 57.433 58.100 -0.089 0.000 1.053 101 Y CB 1.724 40.141 38.460 -0.072 0.000 1.298 101 Y HN 0.803 nan 8.280 nan 0.000 0.459 102 E N 1.222 121.379 120.200 -0.071 0.000 2.179 102 E HA 0.463 4.813 4.350 -0.000 0.000 0.275 102 E C -1.502 175.104 176.600 0.010 0.000 0.945 102 E CA -1.049 55.266 56.400 -0.143 0.000 0.792 102 E CB 1.373 30.801 29.700 -0.453 0.000 1.125 102 E HN 0.587 nan 8.360 nan 0.000 0.397 103 L N 4.074 125.347 121.223 0.083 0.000 2.477 103 L HA 0.256 4.595 4.340 -0.000 0.000 0.272 103 L C -0.360 176.655 176.870 0.242 0.000 1.157 103 L CA 0.365 55.285 54.840 0.134 0.000 0.889 103 L CB 0.206 42.307 42.059 0.070 0.000 1.158 103 L HN 0.618 nan 8.230 nan 0.000 0.473 104 A N 4.265 127.257 122.820 0.287 0.000 2.511 104 A HA 0.472 4.792 4.320 -0.000 0.000 0.242 104 A C 1.415 179.136 177.584 0.227 0.000 1.069 104 A CA 0.328 52.545 52.037 0.300 0.000 0.763 104 A CB -0.455 18.682 19.000 0.229 0.000 1.001 104 A HN 1.880 nan 8.150 nan 0.000 0.498 105 G N 1.002 109.911 108.800 0.182 0.000 2.184 105 G HA2 0.086 4.045 3.960 -0.000 0.000 0.264 105 G HA3 0.086 4.045 3.960 -0.000 0.000 0.264 105 G C 1.180 176.170 174.900 0.151 0.000 0.975 105 G CA 1.128 46.307 45.100 0.133 0.000 0.642 105 G HN 2.843 nan 8.290 nan 0.000 0.536 106 A N -1.133 121.798 122.820 0.185 0.000 6.048 106 A HA -0.186 4.134 4.320 -0.000 0.000 0.289 106 A C 1.513 179.164 177.584 0.111 0.000 1.956 106 A CA 1.701 53.850 52.037 0.186 0.000 0.733 106 A CB -1.300 17.833 19.000 0.222 0.000 1.204 106 A HN 1.602 nan 8.150 nan 0.000 0.387 107 L N -0.215 121.077 121.223 0.116 0.000 2.217 107 L HA -0.073 4.266 4.340 -0.000 0.000 0.211 107 L C 2.272 179.207 176.870 0.109 0.000 1.107 107 L CA 2.698 57.542 54.840 0.007 0.000 0.783 107 L CB -0.938 41.142 42.059 0.036 0.000 0.919 107 L HN 0.928 nan 8.230 nan 0.000 0.442 108 E N -0.223 120.062 120.200 0.141 0.000 2.031 108 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 108 E C 1.963 178.619 176.600 0.093 0.000 0.994 108 E CA 1.357 57.837 56.400 0.133 0.000 0.800 108 E CB -0.097 29.691 29.700 0.146 0.000 0.752 108 E HN 0.580 nan 8.360 nan 0.000 0.447 109 G N 0.898 109.746 108.800 0.080 0.000 2.408 109 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 109 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 109 G C 1.302 176.173 174.900 -0.048 0.000 1.150 109 G CA 0.428 45.528 45.100 0.001 0.000 0.776 109 G HN 0.417 nan 8.290 nan 0.000 0.542 110 W N 1.766 122.962 121.300 -0.173 0.000 2.358 110 W HA -0.043 4.617 4.660 -0.000 0.000 0.303 110 W C 2.061 178.500 176.519 -0.134 0.000 1.208 110 W CA 1.540 58.772 57.345 -0.189 0.000 1.274 110 W CB -0.004 29.337 29.460 -0.198 0.000 1.138 110 W HN 0.228 nan 8.180 nan 0.000 0.515 111 K N -0.209 120.280 120.400 0.149 0.000 2.155 111 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 111 K C 1.594 178.183 176.600 -0.019 0.000 1.052 111 K CA 0.645 56.977 56.287 0.075 0.000 0.948 111 K CB -0.629 31.932 32.500 0.101 0.000 0.728 111 K HN 0.001 nan 8.250 nan 0.000 0.448 115 L N 1.255 122.311 121.223 -0.280 0.000 2.387 115 L HA 0.645 4.985 4.340 -0.000 0.000 0.266 115 L C -1.718 175.146 176.870 -0.010 0.000 1.059 115 L CA -2.321 52.304 54.840 -0.359 0.000 0.801 115 L CB 0.281 41.642 42.059 -1.163 0.000 1.223 115 L HN 0.070 nan 8.230 nan 0.000 0.456 116 P HA 0.048 nan 4.420 nan 0.000 0.260 116 P C -0.952 176.531 177.300 0.304 0.000 1.185 116 P CA 0.215 63.433 63.100 0.197 0.000 0.763 116 P CB 0.535 32.337 31.700 0.168 0.000 0.776 117 V N 0.974 120.993 119.914 0.175 0.000 2.971 117 V HA 0.668 4.787 4.120 -0.000 0.000 0.309 117 V C -0.365 175.766 176.094 0.063 0.000 1.130 117 V CA -1.044 61.326 62.300 0.116 0.000 0.964 117 V CB 2.396 34.292 31.823 0.121 0.000 1.029 117 V HN 0.632 nan 8.190 nan 0.000 0.427 118 E N 1.533 121.753 120.200 0.034 0.000 2.412 118 E HA 0.753 5.102 4.350 -0.000 0.000 0.255 118 E C -0.921 175.688 176.600 0.015 0.000 0.933 118 E CA -0.742 55.673 56.400 0.025 0.000 0.823 118 E CB 1.981 31.693 29.700 0.020 0.000 1.352 118 E HN 0.838 nan 8.360 nan 0.000 0.406 119 T N -0.203 114.360 114.554 0.014 0.000 2.893 119 T HA 0.635 4.985 4.350 -0.000 0.000 0.324 119 T C -0.542 174.161 174.700 0.006 0.000 1.082 119 T CA -0.624 61.482 62.100 0.011 0.000 0.983 119 T CB 0.310 69.188 68.868 0.017 0.000 1.005 119 T HN 0.441 nan 8.240 nan 0.000 0.475 120 L N 0.000 121.222 121.223 -0.002 0.000 2.949 120 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 120 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 120 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502