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 1f9n_1_F DATA FIRST_RESID 1 DATA SEQUENCE MNKGQRHIKI REIITSNEIE TQDELVDMLK QDGYKVTQAT VSRDIKELHL DATA SEQUENCE VKVPTNNGSY KYSLPADQRF NPLSKLKRAL MDAFVKIDSA SHMIVLKTMP DATA SEQUENCE GNAQAIGALM DNLDWDEMMG TICGDDTILI ICRTPEDTEG VKNRLLELL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 N N 2.191 120.865 118.700 -0.043 0.000 2.476 2 N HA 0.233 4.974 4.740 0.001 0.000 0.257 2 N C -0.077 175.411 175.510 -0.035 0.000 0.970 2 N CA 0.120 53.147 53.050 -0.037 0.000 0.938 2 N CB 1.797 40.268 38.487 -0.028 0.000 1.144 2 N HN 0.334 nan 8.380 nan 0.000 0.500 3 K N 2.727 123.080 120.400 -0.078 0.000 2.044 3 K HA 0.010 4.331 4.320 0.001 0.000 0.204 3 K C 1.598 178.017 176.600 -0.303 0.000 1.049 3 K CA 1.239 57.434 56.287 -0.154 0.000 0.945 3 K CB -0.320 32.073 32.500 -0.177 0.000 0.724 3 K HN 0.572 nan 8.250 nan 0.000 0.440 4 G N 1.194 109.843 108.800 -0.250 0.000 2.476 4 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 4 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 4 G C 1.348 176.196 174.900 -0.087 0.000 1.164 4 G CA 0.780 45.744 45.100 -0.227 0.000 0.768 4 G HN 0.439 nan 8.290 nan 0.000 0.560 5 Q N -0.130 119.664 119.800 -0.010 0.000 2.226 5 Q HA -0.075 4.266 4.340 0.001 0.000 0.204 5 Q C 3.095 179.181 176.000 0.143 0.000 0.975 5 Q CA 1.455 57.304 55.803 0.076 0.000 0.866 5 Q CB -0.273 28.527 28.738 0.103 0.000 0.915 5 Q HN 0.559 nan 8.270 nan 0.000 0.440 6 R N 0.711 121.311 120.500 0.167 0.000 2.092 6 R HA -0.138 4.202 4.340 0.001 0.000 0.231 6 R C 1.572 177.945 176.300 0.122 0.000 1.119 6 R CA 1.789 58.007 56.100 0.197 0.000 0.970 6 R CB -1.653 28.795 30.300 0.247 0.000 0.864 6 R HN 0.547 nan 8.270 nan 0.000 0.440 7 H N -0.146 118.918 119.070 -0.010 0.000 2.357 7 H HA 0.093 4.649 4.556 0.001 0.000 0.301 7 H C 2.229 177.529 175.328 -0.046 0.000 1.082 7 H CA 1.158 57.185 56.048 -0.036 0.000 1.342 7 H CB -0.020 29.730 29.762 -0.020 0.000 1.389 7 H HN 0.305 nan 8.280 nan 0.000 0.511 8 I N 0.875 121.507 120.570 0.102 0.000 2.335 8 I HA -0.254 3.917 4.170 0.001 0.000 0.251 8 I C 2.414 178.521 176.117 -0.016 0.000 1.129 8 I CA 0.995 62.319 61.300 0.039 0.000 1.402 8 I CB -0.127 37.894 38.000 0.035 0.000 1.069 8 I HN 0.159 nan 8.210 nan 0.000 0.424 9 K N 0.971 121.328 120.400 -0.072 0.000 2.062 9 K HA 0.001 4.322 4.320 0.001 0.000 0.205 9 K C 2.039 178.551 176.600 -0.146 0.000 1.051 9 K CA 1.210 57.397 56.287 -0.166 0.000 0.941 9 K CB -0.275 31.974 32.500 -0.418 0.000 0.719 9 K HN 0.308 nan 8.250 nan 0.000 0.440 10 I N 0.812 121.304 120.570 -0.130 0.000 2.194 10 I HA -0.340 3.831 4.170 0.001 0.000 0.246 10 I C 2.421 178.488 176.117 -0.083 0.000 1.093 10 I CA 1.385 62.612 61.300 -0.121 0.000 1.355 10 I CB -0.224 37.703 38.000 -0.122 0.000 1.046 10 I HN 0.154 nan 8.210 nan 0.000 0.413 11 R N 0.408 120.876 120.500 -0.052 0.000 2.062 11 R HA -0.193 4.148 4.340 0.001 0.000 0.231 11 R C 2.282 178.568 176.300 -0.023 0.000 1.136 11 R CA 1.598 57.683 56.100 -0.025 0.000 0.948 11 R CB -0.476 29.820 30.300 -0.006 0.000 0.845 11 R HN 0.442 nan 8.270 nan 0.000 0.430 12 E N 1.367 121.548 120.200 -0.031 0.000 2.021 12 E HA -0.234 4.117 4.350 0.001 0.000 0.200 12 E C 2.027 178.608 176.600 -0.032 0.000 1.015 12 E CA 1.537 57.921 56.400 -0.028 0.000 0.824 12 E CB -0.124 29.555 29.700 -0.035 0.000 0.762 12 E HN 0.265 nan 8.360 nan 0.000 0.454 13 I N 1.081 121.619 120.570 -0.054 0.000 2.194 13 I HA -0.291 3.880 4.170 0.001 0.000 0.246 13 I C 2.729 178.827 176.117 -0.031 0.000 1.093 13 I CA 1.003 62.272 61.300 -0.052 0.000 1.355 13 I CB -0.266 37.683 38.000 -0.085 0.000 1.046 13 I HN 0.335 nan 8.210 nan 0.000 0.413 14 I N 0.272 120.825 120.570 -0.029 0.000 2.361 14 I HA -0.290 3.881 4.170 0.001 0.000 0.251 14 I C 2.344 178.475 176.117 0.024 0.000 1.133 14 I CA 1.512 62.815 61.300 0.005 0.000 1.413 14 I CB -0.011 37.998 38.000 0.015 0.000 1.073 14 I HN 0.267 nan 8.210 nan 0.000 0.424 15 T N -0.338 114.222 114.554 0.011 0.000 2.770 15 T HA -0.081 4.270 4.350 0.001 0.000 0.258 15 T C 1.995 176.700 174.700 0.010 0.000 1.039 15 T CA 1.489 63.597 62.100 0.013 0.000 1.143 15 T CB -0.095 68.776 68.868 0.006 0.000 0.866 15 T HN 0.309 nan 8.240 nan 0.000 0.428 16 S N 1.478 117.179 115.700 0.002 0.000 2.344 16 S HA 0.016 4.486 4.470 0.001 0.000 0.217 16 S C 1.377 175.981 174.600 0.006 0.000 1.033 16 S CA 1.198 59.399 58.200 0.001 0.000 1.017 16 S CB -0.752 62.445 63.200 -0.005 0.000 0.941 16 S HN 0.791 nan 8.310 nan 0.000 0.430 17 N N 2.549 121.252 118.700 0.005 0.000 2.419 17 N HA 0.362 5.102 4.740 0.001 0.000 0.277 17 N C -0.866 174.660 175.510 0.026 0.000 1.006 17 N CA -0.581 52.476 53.050 0.012 0.000 0.923 17 N CB 0.355 38.845 38.487 0.004 0.000 1.140 17 N HN 0.121 nan 8.380 nan 0.000 0.488 18 E N 1.645 121.868 120.200 0.038 0.000 2.104 18 E HA 0.194 4.545 4.350 0.001 0.000 0.278 18 E C -0.123 176.527 176.600 0.085 0.000 1.127 18 E CA 0.079 56.517 56.400 0.063 0.000 0.897 18 E CB 0.360 30.093 29.700 0.055 0.000 1.043 18 E HN 0.607 nan 8.360 nan 0.000 0.410 19 I N 1.714 122.357 120.570 0.121 0.000 2.428 19 I HA 0.042 4.212 4.170 0.001 0.000 0.289 19 I C 1.591 177.877 176.117 0.281 0.000 1.019 19 I CA -0.005 61.384 61.300 0.148 0.000 1.351 19 I CB 1.086 39.125 38.000 0.065 0.000 1.412 19 I HN 0.510 nan 8.210 nan 0.000 0.513 20 E N 2.794 123.129 120.200 0.226 0.000 2.413 20 E HA 0.109 4.459 4.350 0.001 0.000 0.203 20 E C -0.177 176.582 176.600 0.266 0.000 0.957 20 E CA 0.440 56.980 56.400 0.233 0.000 0.950 20 E CB 0.744 30.549 29.700 0.176 0.000 0.957 20 E HN 0.682 nan 8.360 nan 0.000 0.497 21 T N -0.021 114.679 114.554 0.244 0.000 2.893 21 T HA 0.086 4.436 4.350 0.001 0.000 0.291 21 T C 0.203 174.981 174.700 0.130 0.000 1.028 21 T CA -0.618 61.601 62.100 0.198 0.000 0.995 21 T CB 1.904 70.829 68.868 0.096 0.000 1.051 21 T HN 0.003 nan 8.240 nan 0.000 0.470 22 Q N 0.950 120.817 119.800 0.112 0.000 2.181 22 Q HA -0.189 4.151 4.340 0.001 0.000 0.205 22 Q C 1.314 177.284 176.000 -0.049 0.000 0.980 22 Q CA 1.587 57.371 55.803 -0.031 0.000 0.862 22 Q CB 0.110 28.862 28.738 0.024 0.000 0.905 22 Q HN 0.586 nan 8.270 nan 0.000 0.429 23 D N 0.065 120.462 120.400 -0.004 0.000 2.183 23 D HA -0.122 4.519 4.640 0.001 0.000 0.203 23 D C 1.389 177.681 176.300 -0.014 0.000 0.969 23 D CA 0.851 54.847 54.000 -0.007 0.000 0.842 23 D CB 0.171 40.976 40.800 0.008 0.000 0.957 23 D HN 0.382 nan 8.370 nan 0.000 0.484 24 E N 0.021 120.218 120.200 -0.005 0.000 2.110 24 E HA -0.167 4.183 4.350 0.001 0.000 0.193 24 E C 2.040 178.616 176.600 -0.040 0.000 0.988 24 E CA 0.338 56.734 56.400 -0.006 0.000 0.804 24 E CB 0.010 29.724 29.700 0.022 0.000 0.745 24 E HN 0.153 nan 8.360 nan 0.000 0.458 25 L N 0.674 121.843 121.223 -0.090 0.000 2.141 25 L HA -0.109 4.232 4.340 0.001 0.000 0.209 25 L C 2.058 178.872 176.870 -0.094 0.000 1.094 25 L CA 1.230 55.990 54.840 -0.134 0.000 0.763 25 L CB -0.085 41.818 42.059 -0.259 0.000 0.908 25 L HN -0.088 nan 8.230 nan 0.000 0.437 26 V N -0.288 119.585 119.914 -0.069 0.000 2.453 26 V HA -0.216 3.904 4.120 0.001 0.000 0.247 26 V C 2.381 178.463 176.094 -0.019 0.000 1.048 26 V CA 1.829 64.107 62.300 -0.038 0.000 1.049 26 V CB -0.784 31.024 31.823 -0.025 0.000 0.672 26 V HN 0.538 nan 8.190 nan 0.000 0.457 27 D N -0.443 119.946 120.400 -0.017 0.000 2.178 27 D HA -0.175 4.466 4.640 0.001 0.000 0.202 27 D C 2.059 178.354 176.300 -0.007 0.000 0.974 27 D CA 1.227 55.224 54.000 -0.006 0.000 0.841 27 D CB 0.230 41.029 40.800 -0.002 0.000 0.953 27 D HN 0.362 nan 8.370 nan 0.000 0.478 28 M N 0.261 119.847 119.600 -0.023 0.000 2.098 28 M HA -0.006 4.474 4.480 0.001 0.000 0.262 28 M C 2.192 178.472 176.300 -0.034 0.000 1.072 28 M CA 1.128 56.411 55.300 -0.030 0.000 1.133 28 M CB -0.581 31.990 32.600 -0.048 0.000 1.344 28 M HN -0.034 nan 8.290 nan 0.000 0.414 29 L N -0.100 121.091 121.223 -0.053 0.000 1.989 29 L HA -0.282 4.058 4.340 0.001 0.000 0.211 29 L C 2.548 179.449 176.870 0.053 0.000 1.071 29 L CA 1.926 56.730 54.840 -0.060 0.000 0.749 29 L CB -0.981 41.038 42.059 -0.066 0.000 0.890 29 L HN 0.386 nan 8.230 nan 0.000 0.431 30 K N 0.086 120.518 120.400 0.054 0.000 2.113 30 K HA -0.294 4.027 4.320 0.001 0.000 0.208 30 K C 2.151 178.791 176.600 0.067 0.000 1.047 30 K CA 1.822 58.151 56.287 0.071 0.000 0.928 30 K CB -0.094 32.429 32.500 0.039 0.000 0.716 30 K HN 0.333 nan 8.250 nan 0.000 0.446 31 Q N 0.119 119.945 119.800 0.043 0.000 2.172 31 Q HA -0.120 4.220 4.340 0.001 0.000 0.200 31 Q C 0.232 176.265 176.000 0.056 0.000 0.964 31 Q CA 1.413 57.239 55.803 0.037 0.000 0.855 31 Q CB 0.258 29.006 28.738 0.018 0.000 0.918 31 Q HN 0.297 nan 8.270 nan 0.000 0.444 32 D N -0.572 119.874 120.400 0.076 0.000 2.370 32 D HA 0.166 4.806 4.640 0.001 0.000 0.230 32 D C 0.115 176.578 176.300 0.272 0.000 1.143 32 D CA 0.683 54.752 54.000 0.116 0.000 0.834 32 D CB 0.240 41.059 40.800 0.032 0.000 0.944 32 D HN 0.419 nan 8.370 nan 0.000 0.504 33 G N 1.013 109.936 108.800 0.205 0.000 2.256 33 G HA2 -0.293 3.668 3.960 0.001 0.000 0.272 33 G HA3 -0.293 3.668 3.960 0.001 0.000 0.272 33 G C -0.555 174.418 174.900 0.122 0.000 1.076 33 G CA -0.391 44.795 45.100 0.143 0.000 0.882 33 G HN 0.293 nan 8.290 nan 0.000 0.497 34 Y N -0.617 119.680 120.300 -0.005 0.000 2.402 34 Y HA 0.423 4.974 4.550 0.001 0.000 0.325 34 Y C 0.460 176.357 175.900 -0.006 0.000 1.009 34 Y CA -1.445 56.652 58.100 -0.005 0.000 1.278 34 Y CB 1.456 39.913 38.460 -0.004 0.000 1.105 34 Y HN 0.213 nan 8.280 nan 0.000 0.476 35 K N 3.380 123.815 120.400 0.058 0.000 2.363 35 K HA 0.500 4.820 4.320 0.001 0.000 0.289 35 K C -1.255 175.377 176.600 0.054 0.000 1.063 35 K CA -0.069 56.242 56.287 0.040 0.000 0.967 35 K CB 0.378 32.880 32.500 0.002 0.000 0.987 35 K HN 0.503 nan 8.250 nan 0.000 0.473 36 V N 3.647 123.594 119.914 0.055 0.000 2.971 36 V HA 0.387 4.508 4.120 0.001 0.000 0.309 36 V C -1.008 175.102 176.094 0.026 0.000 1.130 36 V CA -0.484 61.844 62.300 0.047 0.000 0.964 36 V CB 2.612 34.473 31.823 0.063 0.000 1.029 36 V HN 0.901 nan 8.190 nan 0.000 0.427 37 T N 4.764 119.330 114.554 0.019 0.000 2.928 37 T HA 0.256 4.607 4.350 0.001 0.000 0.284 37 T C 0.961 175.665 174.700 0.006 0.000 1.008 37 T CA 0.016 62.123 62.100 0.011 0.000 1.057 37 T CB 1.493 70.366 68.868 0.009 0.000 1.018 37 T HN 0.877 nan 8.240 nan 0.000 0.493 38 Q N 1.812 121.613 119.800 0.001 0.000 2.197 38 Q HA -0.183 4.157 4.340 0.001 0.000 0.207 38 Q C 2.073 178.071 176.000 -0.003 0.000 0.984 38 Q CA 2.178 57.979 55.803 -0.004 0.000 0.869 38 Q CB -1.029 27.708 28.738 -0.002 0.000 0.906 38 Q HN 0.749 nan 8.270 nan 0.000 0.426 39 A N 0.954 123.775 122.820 0.001 0.000 1.933 39 A HA -0.116 4.205 4.320 0.001 0.000 0.218 39 A C 2.278 179.864 177.584 0.004 0.000 1.175 39 A CA 1.903 53.942 52.037 0.003 0.000 0.628 39 A CB -0.837 18.166 19.000 0.005 0.000 0.814 39 A HN 0.536 nan 8.150 nan 0.000 0.444 40 T N -0.314 114.245 114.554 0.008 0.000 2.732 40 T HA -0.094 4.257 4.350 0.001 0.000 0.261 40 T C 1.891 176.595 174.700 0.006 0.000 1.040 40 T CA 1.514 63.624 62.100 0.017 0.000 1.145 40 T CB -0.507 68.378 68.868 0.028 0.000 0.866 40 T HN 0.146 nan 8.240 nan 0.000 0.427 41 V N 1.937 121.846 119.914 -0.008 0.000 2.380 41 V HA -0.205 3.916 4.120 0.001 0.000 0.251 41 V C 2.699 178.762 176.094 -0.052 0.000 1.063 41 V CA 1.828 64.104 62.300 -0.040 0.000 1.055 41 V CB -0.961 30.827 31.823 -0.058 0.000 0.657 41 V HN 0.442 nan 8.190 nan 0.000 0.455 42 S N -0.487 115.195 115.700 -0.029 0.000 2.353 42 S HA -0.257 4.213 4.470 0.001 0.000 0.222 42 S C 2.109 176.694 174.600 -0.024 0.000 1.035 42 S CA 1.919 60.108 58.200 -0.020 0.000 1.025 42 S CB -0.412 62.785 63.200 -0.006 0.000 0.902 42 S HN 0.570 nan 8.310 nan 0.000 0.440 43 R N 1.152 121.642 120.500 -0.016 0.000 2.083 43 R HA -0.148 4.193 4.340 0.001 0.000 0.237 43 R C 1.476 177.747 176.300 -0.049 0.000 1.137 43 R CA 1.890 57.981 56.100 -0.015 0.000 0.951 43 R CB -0.428 29.878 30.300 0.009 0.000 0.851 43 R HN 0.284 nan 8.270 nan 0.000 0.434 44 D N 0.324 120.689 120.400 -0.058 0.000 2.182 44 D HA -0.162 4.479 4.640 0.001 0.000 0.201 44 D C 1.752 177.910 176.300 -0.237 0.000 0.986 44 D CA 0.975 54.871 54.000 -0.174 0.000 0.847 44 D CB -0.085 40.635 40.800 -0.133 0.000 0.942 44 D HN 0.245 nan 8.370 nan 0.000 0.467 45 I N 0.712 121.198 120.570 -0.140 0.000 2.439 45 I HA -0.137 4.033 4.170 0.001 0.000 0.251 45 I C 2.195 178.259 176.117 -0.087 0.000 1.139 45 I CA 0.963 62.203 61.300 -0.099 0.000 1.438 45 I CB -0.123 37.859 38.000 -0.031 0.000 1.085 45 I HN -0.120 nan 8.210 nan 0.000 0.427 46 K N 0.376 120.724 120.400 -0.087 0.000 2.305 46 K HA -0.055 4.266 4.320 0.001 0.000 0.199 46 K C 1.643 178.120 176.600 -0.204 0.000 1.047 46 K CA 0.823 57.065 56.287 -0.076 0.000 0.976 46 K CB 0.163 32.647 32.500 -0.027 0.000 0.765 46 K HN 0.341 nan 8.250 nan 0.000 0.474 47 E N 0.210 120.260 120.200 -0.251 0.000 2.371 47 E HA -0.039 4.311 4.350 0.001 0.000 0.194 47 E C 1.564 177.837 176.600 -0.545 0.000 1.012 47 E CA 0.412 56.613 56.400 -0.331 0.000 0.860 47 E CB 0.299 29.903 29.700 -0.160 0.000 0.811 47 E HN 0.293 nan 8.360 nan 0.000 0.502 48 L N -0.400 120.542 121.223 -0.468 0.000 2.463 48 L HA 0.089 4.429 4.340 0.001 0.000 0.219 48 L C 0.228 176.964 176.870 -0.223 0.000 1.088 48 L CA 0.134 54.774 54.840 -0.334 0.000 0.849 48 L CB -0.033 41.895 42.059 -0.218 0.000 1.012 48 L HN 0.219 nan 8.230 nan 0.000 0.468 49 H N -1.614 117.456 119.070 -0.000 0.000 3.109 49 H HA -0.110 4.446 4.556 0.001 0.000 0.245 49 H C 0.381 175.736 175.328 0.044 0.000 1.187 49 H CA 0.227 56.288 56.048 0.021 0.000 1.136 49 H CB -2.157 27.624 29.762 0.032 0.000 1.243 49 H HN 0.215 nan 8.280 nan 0.000 0.328 50 L N 1.632 122.921 121.223 0.109 0.000 2.700 50 L HA 0.016 4.357 4.340 0.001 0.000 0.272 50 L C 1.129 178.086 176.870 0.146 0.000 1.176 50 L CA 0.522 55.447 54.840 0.143 0.000 0.961 50 L CB 0.032 42.188 42.059 0.163 0.000 1.249 50 L HN -0.075 nan 8.230 nan 0.000 0.487 51 V N 4.538 124.519 119.914 0.112 0.000 3.262 51 V HA 0.309 4.429 4.120 0.001 0.000 0.313 51 V C 0.417 176.479 176.094 -0.053 0.000 1.070 51 V CA -0.873 61.445 62.300 0.030 0.000 1.049 51 V CB 1.868 33.700 31.823 0.016 0.000 1.157 51 V HN 0.633 nan 8.190 nan 0.000 0.454 52 K N 0.693 121.003 120.400 -0.150 0.000 2.138 52 K HA 0.792 5.113 4.320 0.001 0.000 0.263 52 K C -1.683 174.868 176.600 -0.081 0.000 0.965 52 K CA -0.461 55.678 56.287 -0.246 0.000 0.868 52 K CB 1.885 34.158 32.500 -0.378 0.000 1.083 52 K HN 0.404 nan 8.250 nan 0.000 0.443 53 V N 3.252 123.151 119.914 -0.025 0.000 2.775 53 V HA 0.169 4.289 4.120 0.001 0.000 0.295 53 V C -2.689 173.449 176.094 0.073 0.000 1.226 53 V CA -1.719 60.607 62.300 0.043 0.000 0.934 53 V CB 1.794 33.648 31.823 0.051 0.000 1.056 53 V HN 0.681 nan 8.190 nan 0.000 0.436 54 P HA 0.459 nan 4.420 nan 0.000 0.271 54 P C 0.432 177.726 177.300 -0.010 0.000 1.226 54 P CA 0.581 63.689 63.100 0.012 0.000 0.765 54 P CB 0.589 32.255 31.700 -0.056 0.000 0.835 55 T N 1.651 116.193 114.554 -0.020 0.000 3.018 55 T HA 0.115 4.465 4.350 0.001 0.000 0.338 55 T C 1.125 175.808 174.700 -0.028 0.000 1.208 55 T CA 0.050 62.142 62.100 -0.013 0.000 0.963 55 T CB 0.011 68.877 68.868 -0.003 0.000 1.697 55 T HN 0.208 nan 8.240 nan 0.000 0.560 56 N N 0.078 118.765 118.700 -0.022 0.000 2.280 56 N HA 0.003 4.744 4.740 0.001 0.000 0.192 56 N C 1.701 177.191 175.510 -0.033 0.000 1.109 56 N CA 0.840 53.874 53.050 -0.026 0.000 0.855 56 N CB -0.086 38.392 38.487 -0.016 0.000 0.974 56 N HN 0.735 nan 8.380 nan 0.000 0.482 57 N N 0.102 118.780 118.700 -0.036 0.000 2.398 57 N HA 0.168 4.909 4.740 0.001 0.000 0.188 57 N C 1.263 176.734 175.510 -0.065 0.000 1.122 57 N CA 0.668 53.694 53.050 -0.040 0.000 0.866 57 N CB -0.132 38.337 38.487 -0.030 0.000 0.970 57 N HN 0.222 nan 8.380 nan 0.000 0.462 58 G N -1.453 107.295 108.800 -0.087 0.000 2.141 58 G HA2 -0.145 3.815 3.960 0.001 0.000 0.231 58 G HA3 -0.145 3.815 3.960 0.001 0.000 0.231 58 G C 0.190 174.954 174.900 -0.225 0.000 0.984 58 G CA 0.385 45.396 45.100 -0.147 0.000 0.660 58 G HN 0.864 nan 8.290 nan 0.000 0.525 59 S N -0.124 115.484 115.700 -0.153 0.000 2.525 59 S HA 0.659 5.130 4.470 0.001 0.000 0.278 59 S C 0.124 174.659 174.600 -0.109 0.000 1.234 59 S CA -0.589 57.526 58.200 -0.141 0.000 1.058 59 S CB 0.324 63.497 63.200 -0.044 0.000 0.983 59 S HN 0.266 nan 8.310 nan 0.000 0.495 60 Y N 3.780 124.073 120.300 -0.011 0.000 2.359 60 Y HA 0.380 4.930 4.550 0.001 0.000 0.330 60 Y C 0.771 176.660 175.900 -0.018 0.000 1.143 60 Y CA -0.124 57.957 58.100 -0.032 0.000 1.318 60 Y CB 0.530 38.962 38.460 -0.048 0.000 1.234 60 Y HN 0.541 nan 8.280 nan 0.000 0.522 61 K N 0.748 121.221 120.400 0.122 0.000 2.556 61 K HA 0.547 4.868 4.320 0.001 0.000 0.274 61 K C -2.115 174.500 176.600 0.025 0.000 0.966 61 K CA -1.103 55.248 56.287 0.107 0.000 0.865 61 K CB 1.299 33.860 32.500 0.102 0.000 1.444 61 K HN 0.338 nan 8.250 nan 0.000 0.433 62 Y N 0.607 120.931 120.300 0.041 0.000 2.299 62 Y HA 0.446 4.996 4.550 0.001 0.000 0.326 62 Y C 0.623 176.540 175.900 0.029 0.000 1.164 62 Y CA 0.190 58.306 58.100 0.027 0.000 1.234 62 Y CB 2.017 40.481 38.460 0.007 0.000 1.219 62 Y HN 0.763 nan 8.280 nan 0.000 0.497 63 S N 2.711 118.518 115.700 0.179 0.000 2.632 63 S HA 0.561 5.031 4.470 0.001 0.000 0.289 63 S C -1.364 173.307 174.600 0.119 0.000 1.115 63 S CA -0.845 57.430 58.200 0.125 0.000 0.889 63 S CB 0.975 64.233 63.200 0.097 0.000 1.116 63 S HN 0.570 nan 8.310 nan 0.000 0.486 64 L N 3.035 124.309 121.223 0.085 0.000 2.483 64 L HA 0.378 4.718 4.340 0.001 0.000 0.276 64 L C -1.596 175.332 176.870 0.096 0.000 1.213 64 L CA -1.017 53.865 54.840 0.071 0.000 0.843 64 L CB 0.135 42.218 42.059 0.039 0.000 1.107 64 L HN 0.594 nan 8.230 nan 0.000 0.487 65 P HA -0.089 nan 4.420 nan 0.000 0.216 65 P C -0.302 177.059 177.300 0.101 0.000 1.150 65 P CA 1.242 64.434 63.100 0.153 0.000 0.837 65 P CB 0.009 31.803 31.700 0.157 0.000 0.786 66 A N 0.660 123.495 122.820 0.024 0.000 2.897 66 A HA 0.028 4.348 4.320 0.001 0.000 0.287 66 A C 0.412 177.896 177.584 -0.166 0.000 1.748 66 A CA 0.454 52.455 52.037 -0.061 0.000 1.397 66 A CB -1.357 17.619 19.000 -0.041 0.000 1.049 66 A HN 0.019 nan 8.150 nan 0.000 0.592 67 D N 2.069 122.233 120.400 -0.394 0.000 2.938 67 D HA 0.121 4.761 4.640 0.001 0.000 0.369 67 D C 1.033 176.603 176.300 -1.217 0.000 1.301 67 D CA -0.098 53.506 54.000 -0.661 0.000 0.805 67 D CB 0.181 40.681 40.800 -0.500 0.000 1.161 67 D HN 0.637 nan 8.370 nan 0.000 0.474 68 Q N -0.001 119.396 119.800 -0.672 0.000 2.250 68 Q HA -0.274 4.067 4.340 0.001 0.000 0.215 68 Q C 2.021 177.768 176.000 -0.422 0.000 1.002 68 Q CA 1.613 57.130 55.803 -0.475 0.000 0.910 68 Q CB -0.136 28.462 28.738 -0.233 0.000 0.939 68 Q HN 0.271 nan 8.270 nan 0.000 0.416 69 R N 0.856 121.132 120.500 -0.373 0.000 2.105 69 R HA -0.191 4.150 4.340 0.001 0.000 0.239 69 R C 2.244 178.519 176.300 -0.041 0.000 1.135 69 R CA 1.814 57.807 56.100 -0.179 0.000 0.967 69 R CB -0.318 29.904 30.300 -0.129 0.000 0.861 69 R HN 0.449 nan 8.270 nan 0.000 0.442 70 F N 0.250 120.190 119.950 -0.017 0.000 2.161 70 F HA -0.007 4.520 4.527 0.001 0.000 0.300 70 F C 0.100 175.890 175.800 -0.017 0.000 1.089 70 F CA 0.196 58.188 58.000 -0.014 0.000 1.282 70 F CB -0.827 38.166 39.000 -0.011 0.000 1.010 70 F HN -0.115 nan 8.300 nan 0.000 0.485 71 N N 1.726 120.843 118.700 0.695 0.000 2.746 71 N HA 0.254 4.994 4.740 0.001 0.000 0.250 71 N C -2.378 173.226 175.510 0.157 0.000 1.146 71 N CA -1.277 51.956 53.050 0.305 0.000 0.828 71 N CB 1.538 40.166 38.487 0.234 0.000 1.158 71 N HN 0.055 nan 8.380 nan 0.000 0.519 72 P HA -0.047 nan 4.420 nan 0.000 0.202 72 P C 1.657 178.950 177.300 -0.012 0.000 1.027 72 P CA -0.108 62.992 63.100 0.001 0.000 0.791 72 P CB 0.383 32.074 31.700 -0.015 0.000 0.612 73 L N -0.365 120.853 121.223 -0.008 0.000 2.357 73 L HA -0.157 4.183 4.340 0.001 0.000 0.220 73 L C 1.915 178.801 176.870 0.026 0.000 1.123 73 L CA 1.873 56.721 54.840 0.014 0.000 0.782 73 L CB -1.343 40.764 42.059 0.079 0.000 0.910 73 L HN -0.066 nan 8.230 nan 0.000 0.442 74 S N -1.373 114.344 115.700 0.028 0.000 2.470 74 S HA -0.088 4.382 4.470 0.001 0.000 0.225 74 S C 1.905 176.519 174.600 0.024 0.000 1.006 74 S CA 0.810 59.024 58.200 0.025 0.000 0.934 74 S CB -0.020 63.191 63.200 0.018 0.000 0.778 74 S HN 0.461 nan 8.310 nan 0.000 0.517 75 K N 0.867 121.285 120.400 0.030 0.000 2.262 75 K HA 0.247 4.568 4.320 0.001 0.000 0.200 75 K C 1.913 178.521 176.600 0.013 0.000 1.049 75 K CA 0.230 56.535 56.287 0.030 0.000 0.979 75 K CB -0.005 32.525 32.500 0.050 0.000 0.773 75 K HN 0.255 nan 8.250 nan 0.000 0.474 76 L N 1.018 122.240 121.223 -0.001 0.000 2.131 76 L HA -0.100 4.241 4.340 0.001 0.000 0.206 76 L C 2.386 179.267 176.870 0.019 0.000 1.087 76 L CA 1.169 56.007 54.840 -0.004 0.000 0.767 76 L CB -0.187 41.848 42.059 -0.039 0.000 0.917 76 L HN 0.124 nan 8.230 nan 0.000 0.441 77 K N 0.101 120.514 120.400 0.021 0.000 2.009 77 K HA -0.272 4.048 4.320 0.001 0.000 0.210 77 K C 2.385 178.998 176.600 0.020 0.000 1.049 77 K CA 2.110 58.411 56.287 0.023 0.000 0.929 77 K CB -0.085 32.428 32.500 0.022 0.000 0.714 77 K HN 0.291 nan 8.250 nan 0.000 0.440 78 R N 0.473 120.984 120.500 0.018 0.000 2.073 78 R HA -0.020 4.321 4.340 0.001 0.000 0.234 78 R C 2.383 178.699 176.300 0.027 0.000 1.134 78 R CA 1.822 57.933 56.100 0.018 0.000 0.952 78 R CB -1.608 28.699 30.300 0.013 0.000 0.850 78 R HN 0.517 nan 8.270 nan 0.000 0.433 79 A N 0.537 123.374 122.820 0.029 0.000 1.877 79 A HA 0.042 4.362 4.320 0.001 0.000 0.216 79 A C 2.401 180.020 177.584 0.058 0.000 1.186 79 A CA 1.600 53.658 52.037 0.036 0.000 0.620 79 A CB -0.489 18.527 19.000 0.027 0.000 0.822 79 A HN 0.462 nan 8.150 nan 0.000 0.443 80 L N -1.022 120.241 121.223 0.067 0.000 2.141 80 L HA -0.002 4.338 4.340 0.001 0.000 0.209 80 L C 2.409 179.352 176.870 0.122 0.000 1.094 80 L CA 1.931 56.841 54.840 0.117 0.000 0.763 80 L CB -0.359 41.762 42.059 0.103 0.000 0.908 80 L HN 0.515 nan 8.230 nan 0.000 0.437 81 M N -1.482 118.156 119.600 0.064 0.000 2.557 81 M HA -0.119 4.361 4.480 0.001 0.000 0.259 81 M C 0.689 177.029 176.300 0.067 0.000 1.086 81 M CA 1.191 56.519 55.300 0.048 0.000 1.096 81 M CB -0.024 32.588 32.600 0.019 0.000 1.424 81 M HN 0.197 nan 8.290 nan 0.000 0.488 82 D N -0.636 119.806 120.400 0.069 0.000 2.388 82 D HA 0.185 4.825 4.640 0.001 0.000 0.208 82 D C 1.315 177.657 176.300 0.069 0.000 1.035 82 D CA 0.803 54.838 54.000 0.059 0.000 0.875 82 D CB 0.453 41.277 40.800 0.041 0.000 0.984 82 D HN 0.372 nan 8.370 nan 0.000 0.508 83 A N -0.263 122.611 122.820 0.090 0.000 2.390 83 A HA 0.186 4.507 4.320 0.001 0.000 0.225 83 A C 0.469 178.107 177.584 0.090 0.000 1.232 83 A CA -0.501 51.579 52.037 0.072 0.000 0.964 83 A CB -0.253 18.774 19.000 0.046 0.000 1.064 83 A HN 0.116 nan 8.150 nan 0.000 0.525 84 F N 0.740 120.697 119.950 0.012 0.000 2.623 84 F HA 0.158 4.686 4.527 0.001 0.000 0.383 84 F C 1.036 176.844 175.800 0.012 0.000 1.077 84 F CA 0.962 58.971 58.000 0.014 0.000 1.268 84 F CB 0.877 39.888 39.000 0.017 0.000 1.053 84 F HN -0.069 nan 8.300 nan 0.000 0.571 85 V N 4.274 123.789 119.914 -0.666 0.000 3.058 85 V HA 0.211 4.331 4.120 0.001 0.000 0.233 85 V C 0.151 175.906 176.094 -0.565 0.000 1.255 85 V CA 0.364 62.428 62.300 -0.394 0.000 1.267 85 V CB 0.238 31.912 31.823 -0.248 0.000 1.049 85 V HN 0.752 nan 8.190 nan 0.000 0.486 86 K N -0.548 119.262 120.400 -0.982 0.000 2.615 86 K HA 0.550 4.871 4.320 0.001 0.000 0.291 86 K C -2.332 173.949 176.600 -0.532 0.000 1.017 86 K CA -0.543 55.396 56.287 -0.579 0.000 0.882 86 K CB 2.967 35.343 32.500 -0.205 0.000 1.522 86 K HN 0.105 nan 8.250 nan 0.000 0.412 87 I N 1.045 121.596 120.570 -0.030 0.000 2.752 87 I HA 0.411 4.581 4.170 0.001 0.000 0.295 87 I C -1.962 174.204 176.117 0.081 0.000 1.219 87 I CA -0.440 60.919 61.300 0.098 0.000 1.030 87 I CB 2.047 40.261 38.000 0.357 0.000 1.259 87 I HN 0.683 nan 8.210 nan 0.000 0.423 88 D N 3.831 124.263 120.400 0.053 0.000 2.552 88 D HA 0.672 5.312 4.640 0.001 0.000 0.239 88 D C -1.574 174.750 176.300 0.041 0.000 1.139 88 D CA 0.031 54.054 54.000 0.040 0.000 0.914 88 D CB 2.696 43.507 40.800 0.018 0.000 1.461 88 D HN 0.612 nan 8.370 nan 0.000 0.462 89 S N -0.219 115.499 115.700 0.030 0.000 2.607 89 S HA 0.925 5.395 4.470 0.001 0.000 0.273 89 S C -1.059 173.548 174.600 0.012 0.000 1.148 89 S CA -0.640 57.575 58.200 0.025 0.000 0.833 89 S CB 1.920 65.135 63.200 0.025 0.000 1.130 89 S HN 0.677 nan 8.310 nan 0.000 0.470 90 A N 1.140 123.964 122.820 0.007 0.000 2.524 90 A HA 0.865 5.185 4.320 0.001 0.000 0.289 90 A C 1.113 178.675 177.584 -0.036 0.000 1.248 90 A CA -0.138 51.896 52.037 -0.006 0.000 0.712 90 A CB 0.247 19.253 19.000 0.010 0.000 1.312 90 A HN 1.935 nan 8.150 nan 0.000 0.441 91 S N 0.459 116.120 115.700 -0.064 0.000 2.432 91 S HA -0.322 4.148 4.470 0.001 0.000 0.266 91 S C 1.052 175.468 174.600 -0.306 0.000 1.076 91 S CA 2.283 60.366 58.200 -0.195 0.000 1.320 91 S CB -0.965 62.146 63.200 -0.148 0.000 1.222 91 S HN 0.787 nan 8.310 nan 0.000 0.439 92 H N 0.539 119.618 119.070 0.015 0.000 2.672 92 H HA 0.514 5.070 4.556 0.001 0.000 0.277 92 H C 0.033 175.375 175.328 0.023 0.000 1.074 92 H CA -0.003 56.055 56.048 0.018 0.000 1.173 92 H CB 0.101 29.873 29.762 0.016 0.000 1.558 92 H HN 0.423 nan 8.280 nan 0.000 0.539 93 M N 0.992 120.652 119.600 0.100 0.000 2.598 93 M HA 0.475 4.955 4.480 0.001 0.000 0.317 93 M C -0.834 175.498 176.300 0.053 0.000 1.179 93 M CA -0.515 54.831 55.300 0.076 0.000 0.936 93 M CB 3.097 35.736 32.600 0.065 0.000 1.713 93 M HN -0.111 nan 8.290 nan 0.000 0.460 94 I N 1.790 122.394 120.570 0.056 0.000 2.534 94 I HA 0.409 4.579 4.170 0.001 0.000 0.288 94 I C -1.173 174.973 176.117 0.049 0.000 1.077 94 I CA -0.917 60.417 61.300 0.056 0.000 1.051 94 I CB 2.256 40.300 38.000 0.073 0.000 1.234 94 I HN 0.291 nan 8.210 nan 0.000 0.425 95 V N 7.151 127.088 119.914 0.038 0.000 2.334 95 V HA 0.373 4.493 4.120 0.001 0.000 0.281 95 V C -0.222 175.880 176.094 0.012 0.000 1.016 95 V CA -0.467 61.845 62.300 0.021 0.000 0.832 95 V CB 1.853 33.681 31.823 0.008 0.000 0.999 95 V HN 0.497 nan 8.190 nan 0.000 0.439 96 L N 6.129 127.358 121.223 0.010 0.000 2.280 96 L HA 0.583 4.924 4.340 0.001 0.000 0.287 96 L C -0.211 176.608 176.870 -0.085 0.000 1.023 96 L CA -0.555 54.274 54.840 -0.018 0.000 0.819 96 L CB 0.989 43.084 42.059 0.060 0.000 1.212 96 L HN 0.462 nan 8.230 nan 0.000 0.420 97 K N 3.200 123.492 120.400 -0.180 0.000 2.172 97 K HA 0.522 4.843 4.320 0.001 0.000 0.276 97 K C -0.058 176.391 176.600 -0.252 0.000 1.013 97 K CA -0.284 55.895 56.287 -0.180 0.000 0.913 97 K CB 1.847 34.245 32.500 -0.169 0.000 1.055 97 K HN 0.742 nan 8.250 nan 0.000 0.461 98 T N -1.776 112.689 114.554 -0.147 0.000 2.804 98 T HA 0.483 4.834 4.350 0.001 0.000 0.290 98 T C 0.250 174.908 174.700 -0.070 0.000 1.099 98 T CA -1.013 61.018 62.100 -0.116 0.000 1.011 98 T CB 0.890 69.729 68.868 -0.048 0.000 1.291 98 T HN 0.188 nan 8.240 nan 0.000 0.523 99 M N 1.346 120.922 119.600 -0.039 0.000 2.250 99 M HA 0.290 4.770 4.480 0.001 0.000 0.325 99 M C -2.320 173.969 176.300 -0.018 0.000 1.084 99 M CA -2.254 53.032 55.300 -0.023 0.000 1.161 99 M CB -0.637 31.960 32.600 -0.005 0.000 1.481 99 M HN 0.456 nan 8.290 nan 0.000 0.449 100 P HA 0.088 nan 4.420 nan 0.000 0.261 100 P C 0.413 177.709 177.300 -0.006 0.000 1.183 100 P CA 0.868 63.961 63.100 -0.012 0.000 0.761 100 P CB 0.193 31.887 31.700 -0.009 0.000 0.785 101 G N 3.084 111.880 108.800 -0.006 0.000 2.256 101 G HA2 -0.250 3.710 3.960 0.001 0.000 0.272 101 G HA3 -0.250 3.710 3.960 0.001 0.000 0.272 101 G C 0.601 175.501 174.900 0.000 0.000 1.076 101 G CA -0.233 44.865 45.100 -0.002 0.000 0.882 101 G HN 0.594 nan 8.290 nan 0.000 0.497 102 N N -1.192 117.508 118.700 -0.001 0.000 2.104 102 N HA 0.195 4.936 4.740 0.001 0.000 0.227 102 N C 2.141 177.654 175.510 0.004 0.000 1.321 102 N CA 0.647 53.700 53.050 0.004 0.000 0.877 102 N CB 0.222 38.714 38.487 0.008 0.000 1.117 102 N HN 0.529 nan 8.380 nan 0.000 0.486 103 A N 0.953 123.772 122.820 -0.001 0.000 1.929 103 A HA -0.090 4.230 4.320 0.001 0.000 0.216 103 A C 2.097 179.680 177.584 -0.002 0.000 1.176 103 A CA 1.173 53.210 52.037 -0.001 0.000 0.628 103 A CB -0.305 18.691 19.000 -0.007 0.000 0.816 103 A HN 0.117 nan 8.150 nan 0.000 0.444 104 Q N -0.216 119.581 119.800 -0.004 0.000 2.135 104 Q HA -0.124 4.217 4.340 0.001 0.000 0.204 104 Q C 2.124 178.119 176.000 -0.008 0.000 0.981 104 Q CA 2.035 57.835 55.803 -0.006 0.000 0.856 104 Q CB -0.430 28.304 28.738 -0.006 0.000 0.902 104 Q HN 0.656 nan 8.270 nan 0.000 0.425 105 A N -0.104 122.713 122.820 -0.005 0.000 1.840 105 A HA -0.097 4.223 4.320 0.001 0.000 0.214 105 A C 1.988 179.565 177.584 -0.010 0.000 1.198 105 A CA 1.216 53.249 52.037 -0.007 0.000 0.608 105 A CB -0.654 18.345 19.000 -0.001 0.000 0.839 105 A HN 0.411 nan 8.150 nan 0.000 0.443 106 I N 0.201 120.770 120.570 -0.001 0.000 2.530 106 I HA -0.210 3.961 4.170 0.001 0.000 0.257 106 I C 2.492 178.601 176.117 -0.013 0.000 1.179 106 I CA 0.946 62.246 61.300 -0.000 0.000 1.440 106 I CB -0.518 37.496 38.000 0.022 0.000 1.087 106 I HN 0.424 nan 8.210 nan 0.000 0.440 107 G N 0.559 109.352 108.800 -0.012 0.000 2.403 107 G HA2 -0.155 3.806 3.960 0.001 0.000 0.216 107 G HA3 -0.155 3.806 3.960 0.001 0.000 0.216 107 G C 1.877 176.756 174.900 -0.035 0.000 1.154 107 G CA 0.700 45.789 45.100 -0.018 0.000 0.784 107 G HN 0.477 nan 8.290 nan 0.000 0.538 108 A N 0.492 123.291 122.820 -0.035 0.000 1.969 108 A HA 0.163 4.484 4.320 0.001 0.000 0.218 108 A C 2.403 179.947 177.584 -0.066 0.000 1.169 108 A CA 1.021 53.030 52.037 -0.047 0.000 0.635 108 A CB -0.297 18.678 19.000 -0.041 0.000 0.810 108 A HN 0.353 nan 8.150 nan 0.000 0.445 109 L N -1.269 119.914 121.223 -0.066 0.000 2.027 109 L HA -0.170 4.170 4.340 0.001 0.000 0.206 109 L C 2.846 179.633 176.870 -0.138 0.000 1.074 109 L CA 1.459 56.246 54.840 -0.087 0.000 0.745 109 L CB -0.574 41.446 42.059 -0.064 0.000 0.898 109 L HN 0.380 nan 8.230 nan 0.000 0.433 110 M N -0.373 119.147 119.600 -0.134 0.000 2.149 110 M HA -0.219 4.261 4.480 0.001 0.000 0.261 110 M C 1.463 177.642 176.300 -0.202 0.000 1.064 110 M CA 1.473 56.654 55.300 -0.199 0.000 1.102 110 M CB -0.546 31.987 32.600 -0.112 0.000 1.369 110 M HN 0.167 nan 8.290 nan 0.000 0.408 111 D N 0.220 120.545 120.400 -0.124 0.000 2.350 111 D HA -0.074 4.566 4.640 0.001 0.000 0.216 111 D C 1.311 177.541 176.300 -0.117 0.000 0.968 111 D CA 0.768 54.709 54.000 -0.098 0.000 0.894 111 D CB -0.270 40.492 40.800 -0.062 0.000 0.909 111 D HN 0.349 nan 8.370 nan 0.000 0.520 112 N N -0.351 118.258 118.700 -0.152 0.000 2.282 112 N HA 0.083 4.824 4.740 0.001 0.000 0.185 112 N C 1.626 177.016 175.510 -0.200 0.000 1.099 112 N CA -0.032 52.932 53.050 -0.143 0.000 0.878 112 N CB 0.576 38.990 38.487 -0.121 0.000 0.993 112 N HN 0.242 nan 8.380 nan 0.000 0.481 113 L N 1.453 122.465 121.223 -0.352 0.000 2.456 113 L HA -0.096 4.244 4.340 0.001 0.000 0.224 113 L C 0.542 177.173 176.870 -0.398 0.000 1.148 113 L CA 0.576 55.064 54.840 -0.588 0.000 0.825 113 L CB -0.642 40.610 42.059 -1.345 0.000 0.937 113 L HN 0.213 nan 8.230 nan 0.000 0.450 114 D N -1.741 118.535 120.400 -0.206 0.000 2.782 114 D HA -0.267 4.374 4.640 0.001 0.000 0.231 114 D C -0.626 175.740 176.300 0.110 0.000 1.163 114 D CA 0.400 54.379 54.000 -0.036 0.000 0.680 114 D CB -1.424 39.371 40.800 -0.009 0.000 1.062 114 D HN 0.172 nan 8.370 nan 0.000 0.425 115 W N 1.279 122.585 121.300 0.010 0.000 2.264 115 W HA 0.161 4.821 4.660 0.001 0.000 0.331 115 W C 1.511 178.037 176.519 0.011 0.000 1.364 115 W CA -0.472 56.880 57.345 0.011 0.000 1.253 115 W CB 0.093 29.561 29.460 0.013 0.000 1.215 115 W HN 0.027 nan 8.180 nan 0.000 0.561 116 D N 2.244 122.777 120.400 0.223 0.000 2.178 116 D HA -0.186 4.454 4.640 0.001 0.000 0.201 116 D C 1.486 177.853 176.300 0.111 0.000 0.980 116 D CA 1.570 55.645 54.000 0.125 0.000 0.842 116 D CB 0.062 40.909 40.800 0.078 0.000 0.948 116 D HN 0.452 nan 8.370 nan 0.000 0.472 117 E N 0.482 120.749 120.200 0.112 0.000 2.085 117 E HA -0.077 4.274 4.350 0.001 0.000 0.194 117 E C 0.993 177.665 176.600 0.119 0.000 0.994 117 E CA 0.680 57.130 56.400 0.083 0.000 0.801 117 E CB -0.101 29.617 29.700 0.030 0.000 0.743 117 E HN 0.340 nan 8.360 nan 0.000 0.453 118 M N 0.299 120.008 119.600 0.182 0.000 2.250 118 M HA 0.177 4.657 4.480 0.001 0.000 0.344 118 M C 0.979 177.343 176.300 0.107 0.000 1.150 118 M CA 0.014 55.409 55.300 0.157 0.000 1.147 118 M CB 1.260 33.980 32.600 0.199 0.000 1.498 118 M HN 0.099 nan 8.290 nan 0.000 0.461 119 M N 0.816 120.462 119.600 0.077 0.000 2.638 119 M HA 0.314 4.795 4.480 0.001 0.000 0.256 119 M C 0.087 176.408 176.300 0.035 0.000 1.282 119 M CA 0.822 56.152 55.300 0.050 0.000 1.155 119 M CB 1.061 33.684 32.600 0.038 0.000 1.345 119 M HN 0.814 nan 8.290 nan 0.000 0.523 120 G N 0.715 109.537 108.800 0.037 0.000 2.404 120 G HA2 0.336 4.296 3.960 0.001 0.000 0.298 120 G HA3 0.336 4.296 3.960 0.001 0.000 0.298 120 G C -1.207 173.706 174.900 0.023 0.000 1.577 120 G CA -0.219 44.894 45.100 0.021 0.000 0.847 120 G HN 0.278 nan 8.290 nan 0.000 0.598 121 T N -1.014 113.548 114.554 0.012 0.000 2.888 121 T HA 0.801 5.151 4.350 0.001 0.000 0.284 121 T C -0.408 174.296 174.700 0.007 0.000 1.017 121 T CA -0.887 61.221 62.100 0.013 0.000 1.022 121 T CB 1.780 70.653 68.868 0.008 0.000 1.013 121 T HN 0.602 nan 8.240 nan 0.000 0.465 122 I N 1.478 122.054 120.570 0.009 0.000 2.498 122 I HA 0.498 4.669 4.170 0.001 0.000 0.290 122 I C -0.328 175.792 176.117 0.004 0.000 1.032 122 I CA -0.931 60.372 61.300 0.005 0.000 1.073 122 I CB 1.250 39.254 38.000 0.007 0.000 1.251 122 I HN 0.864 nan 8.210 nan 0.000 0.426 123 C N 3.217 122.517 119.300 0.000 0.000 2.707 123 C HA 0.850 5.311 4.460 0.001 0.000 0.313 123 C C 1.156 176.144 174.990 -0.003 0.000 1.209 123 C CA -0.379 58.638 59.018 -0.001 0.000 1.635 123 C CB 1.453 29.192 27.740 -0.003 0.000 2.206 123 C HN 1.019 nan 8.230 nan 0.000 0.485 124 G N -0.040 108.757 108.800 -0.005 0.000 2.529 124 G HA2 0.217 4.177 3.960 0.001 0.000 0.220 124 G HA3 0.217 4.177 3.960 0.001 0.000 0.220 124 G C 0.525 175.421 174.900 -0.007 0.000 1.976 124 G CA 0.952 46.049 45.100 -0.006 0.000 0.789 124 G HN 0.726 nan 8.290 nan 0.000 0.695 125 D N -1.331 119.063 120.400 -0.009 0.000 2.266 125 D HA -0.015 4.625 4.640 0.001 0.000 0.304 125 D C 0.212 176.504 176.300 -0.013 0.000 1.080 125 D CA 0.871 54.865 54.000 -0.009 0.000 0.850 125 D CB 0.758 41.553 40.800 -0.008 0.000 1.515 125 D HN 0.316 nan 8.370 nan 0.000 0.531 126 D N 0.073 120.462 120.400 -0.018 0.000 2.497 126 D HA 0.046 4.687 4.640 0.001 0.000 0.256 126 D C 0.020 176.298 176.300 -0.037 0.000 1.273 126 D CA 0.034 54.017 54.000 -0.028 0.000 0.812 126 D CB 0.303 41.085 40.800 -0.030 0.000 1.190 126 D HN 0.045 nan 8.370 nan 0.000 0.524 127 T N -0.108 114.430 114.554 -0.026 0.000 2.921 127 T HA 0.629 4.979 4.350 0.001 0.000 0.297 127 T C -1.186 173.507 174.700 -0.012 0.000 1.013 127 T CA -0.652 61.432 62.100 -0.026 0.000 0.990 127 T CB 1.282 70.136 68.868 -0.023 0.000 1.023 127 T HN 0.072 nan 8.240 nan 0.000 0.447 128 I N 4.695 125.261 120.570 -0.005 0.000 2.404 128 I HA 0.446 4.617 4.170 0.001 0.000 0.293 128 I C -0.399 175.729 176.117 0.017 0.000 0.992 128 I CA -1.101 60.204 61.300 0.009 0.000 1.149 128 I CB 1.973 39.984 38.000 0.018 0.000 1.315 128 I HN 0.499 nan 8.210 nan 0.000 0.446 129 L N 7.621 128.855 121.223 0.019 0.000 2.262 129 L HA 0.550 4.890 4.340 0.001 0.000 0.288 129 L C -0.701 176.190 176.870 0.036 0.000 1.035 129 L CA -0.461 54.394 54.840 0.026 0.000 0.820 129 L CB 0.629 42.700 42.059 0.020 0.000 1.204 129 L HN 0.528 nan 8.230 nan 0.000 0.424 130 I N 5.874 126.474 120.570 0.049 0.000 2.377 130 I HA 0.380 4.550 4.170 0.001 0.000 0.293 130 I C -0.343 175.815 176.117 0.069 0.000 0.987 130 I CA -0.511 60.827 61.300 0.063 0.000 1.185 130 I CB 1.839 39.889 38.000 0.084 0.000 1.341 130 I HN 0.462 nan 8.210 nan 0.000 0.455 131 I N 5.329 125.941 120.570 0.069 0.000 2.389 131 I HA 0.393 4.564 4.170 0.001 0.000 0.288 131 I C -0.501 175.669 176.117 0.088 0.000 0.999 131 I CA -0.387 60.958 61.300 0.075 0.000 1.129 131 I CB 1.606 39.637 38.000 0.052 0.000 1.288 131 I HN 0.557 nan 8.210 nan 0.000 0.444 132 C N 4.802 124.170 119.300 0.113 0.000 2.399 132 C HA 0.430 4.891 4.460 0.001 0.000 0.348 132 C C 1.933 177.007 174.990 0.140 0.000 1.183 132 C CA -0.791 58.297 59.018 0.117 0.000 2.023 132 C CB 1.808 29.612 27.740 0.105 0.000 2.361 132 C HN 0.787 nan 8.230 nan 0.000 0.521 133 R N 1.035 121.601 120.500 0.109 0.000 2.083 133 R HA -0.063 4.277 4.340 0.001 0.000 0.237 133 R C 0.995 177.405 176.300 0.183 0.000 1.137 133 R CA 1.636 57.794 56.100 0.097 0.000 0.951 133 R CB -1.220 29.119 30.300 0.066 0.000 0.851 133 R HN 0.956 nan 8.270 nan 0.000 0.434 134 T N -4.407 110.268 114.554 0.202 0.000 2.841 134 T HA 0.381 4.732 4.350 0.001 0.000 0.296 134 T C -2.488 172.226 174.700 0.023 0.000 1.166 134 T CA -1.920 60.310 62.100 0.216 0.000 1.007 134 T CB 2.843 71.773 68.868 0.104 0.000 1.253 134 T HN -0.264 nan 8.240 nan 0.000 0.511 135 P HA -0.017 nan 4.420 nan 0.000 0.218 135 P C 1.125 178.367 177.300 -0.097 0.000 1.148 135 P CA 1.078 64.033 63.100 -0.241 0.000 0.822 135 P CB 0.129 31.670 31.700 -0.266 0.000 0.784 136 E N -0.634 119.533 120.200 -0.055 0.000 2.046 136 E HA -0.149 4.202 4.350 0.001 0.000 0.190 136 E C 1.541 178.125 176.600 -0.027 0.000 0.982 136 E CA 0.988 57.367 56.400 -0.035 0.000 0.800 136 E CB -0.517 29.168 29.700 -0.024 0.000 0.756 136 E HN 0.227 nan 8.360 nan 0.000 0.449 137 D N 0.212 120.606 120.400 -0.009 0.000 2.218 137 D HA -0.104 4.536 4.640 0.001 0.000 0.204 137 D C 1.801 178.100 176.300 -0.002 0.000 0.976 137 D CA 1.103 55.100 54.000 -0.005 0.000 0.853 137 D CB -0.363 40.452 40.800 0.024 0.000 0.939 137 D HN 0.085 nan 8.370 nan 0.000 0.481 138 T N 0.802 115.358 114.554 0.003 0.000 2.833 138 T HA -0.111 4.240 4.350 0.001 0.000 0.269 138 T C 1.717 176.415 174.700 -0.003 0.000 1.054 138 T CA 0.943 63.049 62.100 0.010 0.000 1.135 138 T CB -0.045 68.817 68.868 -0.010 0.000 0.869 138 T HN 0.332 nan 8.240 nan 0.000 0.466 139 E N 0.694 120.882 120.200 -0.021 0.000 2.015 139 E HA -0.043 4.308 4.350 0.001 0.000 0.191 139 E C 2.598 179.177 176.600 -0.035 0.000 0.991 139 E CA 0.916 57.300 56.400 -0.025 0.000 0.802 139 E CB -0.499 29.182 29.700 -0.032 0.000 0.759 139 E HN 0.497 nan 8.360 nan 0.000 0.447 140 G N 1.523 110.290 108.800 -0.055 0.000 2.587 140 G HA2 -0.310 3.650 3.960 0.001 0.000 0.217 140 G HA3 -0.310 3.650 3.960 0.001 0.000 0.217 140 G C 1.781 176.616 174.900 -0.107 0.000 1.240 140 G CA 1.417 46.459 45.100 -0.096 0.000 0.794 140 G HN 0.158 nan 8.290 nan 0.000 0.580 141 V N 1.203 121.064 119.914 -0.089 0.000 2.363 141 V HA -0.292 3.828 4.120 0.001 0.000 0.254 141 V C 2.683 178.797 176.094 0.033 0.000 1.074 141 V CA 2.592 64.874 62.300 -0.030 0.000 1.069 141 V CB -0.545 31.328 31.823 0.085 0.000 0.659 141 V HN 0.518 nan 8.190 nan 0.000 0.455 142 K N 0.115 120.529 120.400 0.024 0.000 2.001 142 K HA -0.180 4.140 4.320 0.001 0.000 0.208 142 K C 2.083 178.693 176.600 0.017 0.000 1.048 142 K CA 1.746 58.058 56.287 0.041 0.000 0.932 142 K CB -0.199 32.320 32.500 0.032 0.000 0.715 142 K HN 0.483 nan 8.250 nan 0.000 0.437 143 N N 0.793 119.483 118.700 -0.017 0.000 2.188 143 N HA -0.161 4.580 4.740 0.001 0.000 0.184 143 N C 1.882 177.365 175.510 -0.044 0.000 1.018 143 N CA 0.903 53.934 53.050 -0.033 0.000 0.858 143 N CB -0.212 38.248 38.487 -0.045 0.000 0.989 143 N HN 0.248 nan 8.380 nan 0.000 0.426 144 R N 0.923 121.383 120.500 -0.067 0.000 2.096 144 R HA 0.016 4.357 4.340 0.001 0.000 0.235 144 R C 2.120 178.435 176.300 0.025 0.000 1.127 144 R CA 0.777 56.828 56.100 -0.081 0.000 0.968 144 R CB -0.040 30.102 30.300 -0.263 0.000 0.861 144 R HN 0.187 nan 8.270 nan 0.000 0.440 145 L N 0.038 121.301 121.223 0.066 0.000 2.131 145 L HA -0.089 4.252 4.340 0.001 0.000 0.206 145 L C 2.193 179.043 176.870 -0.033 0.000 1.087 145 L CA 0.686 55.582 54.840 0.093 0.000 0.767 145 L CB -0.223 41.922 42.059 0.144 0.000 0.917 145 L HN 0.229 nan 8.230 nan 0.000 0.441 146 L N -0.325 120.856 121.223 -0.069 0.000 2.275 146 L HA -0.152 4.188 4.340 0.001 0.000 0.215 146 L C 2.060 178.847 176.870 -0.138 0.000 1.119 146 L CA 0.992 55.733 54.840 -0.165 0.000 0.790 146 L CB -0.258 41.739 42.059 -0.104 0.000 0.919 146 L HN 0.315 nan 8.230 nan 0.000 0.443 147 E N -0.553 119.601 120.200 -0.076 0.000 2.478 147 E HA -0.077 4.273 4.350 0.001 0.000 0.194 147 E C 1.574 178.147 176.600 -0.044 0.000 1.045 147 E CA 0.046 56.412 56.400 -0.057 0.000 0.868 147 E CB 0.323 30.000 29.700 -0.038 0.000 0.885 147 E HN 0.246 nan 8.360 nan 0.000 0.505 148 L N 0.817 122.015 121.223 -0.041 0.000 2.554 148 L HA 0.071 4.412 4.340 0.001 0.000 0.226 148 L C 0.388 177.229 176.870 -0.048 0.000 1.137 148 L CA 0.660 55.489 54.840 -0.018 0.000 0.863 148 L CB -0.126 41.947 42.059 0.023 0.000 0.985 148 L HN 0.054 nan 8.230 nan 0.000 0.451 149 L N 0.000 121.162 121.223 -0.101 0.000 2.949 149 L HA 0.000 4.341 4.340 0.001 0.000 0.249 149 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 149 L CB 0.000 41.928 42.059 -0.218 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502