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 3ex9_1_A DATA FIRST_RESID 10 DATA SEQUENCE TSENRAQVAA RQHNRKIVEQ YMHTRGEARL KRHLLFTEDG VGGLWTTDSG DATA SEQUENCE QPIAIRGREK LGEHAVWSLQ CFPDWVWTDI QIFETQDPNW FWVECRGEGA DATA SEQUENCE IVFPGYPRGQ YRNHFLHSFR FENGLIKEQR EFMNPCEQFR SLGIEVPEVR DATA SEQUENCE R 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.701 174.700 0.001 0.000 1.109 10 T CA 0.000 62.101 62.100 0.001 0.000 1.349 10 T CB 0.000 68.869 68.868 0.002 0.000 0.612 11 S N 0.472 116.172 115.700 0.001 0.000 2.425 11 S HA 0.204 4.715 4.470 0.067 0.000 0.225 11 S C 2.166 176.767 174.600 0.002 0.000 1.024 11 S CA 2.245 60.446 58.200 0.001 0.000 0.951 11 S CB -0.626 62.574 63.200 0.001 0.000 0.796 11 S HN 1.175 nan 8.310 nan 0.000 0.498 12 E N 2.076 122.278 120.200 0.003 0.000 2.028 12 E HA -0.158 4.232 4.350 0.067 0.000 0.191 12 E C 1.669 178.273 176.600 0.005 0.000 0.988 12 E CA 1.586 57.989 56.400 0.006 0.000 0.799 12 E CB -1.869 27.835 29.700 0.007 0.000 0.755 12 E HN 0.807 nan 8.360 nan 0.000 0.447 13 N N 0.242 118.945 118.700 0.004 0.000 2.106 13 N HA -0.307 4.474 4.740 0.067 0.000 0.200 13 N C 2.035 177.546 175.510 0.002 0.000 1.014 13 N CA 2.622 55.673 53.050 0.003 0.000 0.891 13 N CB -0.200 38.288 38.487 0.002 0.000 1.069 13 N HN 0.454 nan 8.380 nan 0.000 0.490 14 R N -0.454 120.047 120.500 0.001 0.000 2.080 14 R HA -0.115 4.266 4.340 0.067 0.000 0.236 14 R C 2.347 178.646 176.300 -0.002 0.000 1.137 14 R CA 1.553 57.652 56.100 -0.001 0.000 0.943 14 R CB -0.673 29.625 30.300 -0.003 0.000 0.846 14 R HN 0.411 nan 8.270 nan 0.000 0.431 15 A N 1.643 124.461 122.820 -0.002 0.000 1.933 15 A HA -0.260 4.100 4.320 0.067 0.000 0.218 15 A C 2.172 179.757 177.584 0.001 0.000 1.175 15 A CA 1.761 53.796 52.037 -0.004 0.000 0.628 15 A CB -0.499 18.500 19.000 -0.002 0.000 0.814 15 A HN 0.566 nan 8.150 nan 0.000 0.444 16 Q N -0.749 119.055 119.800 0.006 0.000 2.137 16 Q HA -0.027 4.353 4.340 0.067 0.000 0.198 16 Q C 1.623 177.629 176.000 0.010 0.000 0.960 16 Q CA 1.707 57.517 55.803 0.011 0.000 0.847 16 Q CB -0.430 28.316 28.738 0.012 0.000 0.915 16 Q HN 0.265 nan 8.270 nan 0.000 0.448 17 V N 1.589 121.507 119.914 0.007 0.000 2.323 17 V HA -0.188 3.973 4.120 0.067 0.000 0.244 17 V C 2.616 178.717 176.094 0.011 0.000 1.041 17 V CA 1.566 63.871 62.300 0.009 0.000 1.025 17 V CB -1.108 30.718 31.823 0.005 0.000 0.656 17 V HN 0.568 nan 8.190 nan 0.000 0.451 18 A N 0.376 123.199 122.820 0.004 0.000 1.903 18 A HA -0.288 4.072 4.320 0.067 0.000 0.219 18 A C 2.437 180.026 177.584 0.009 0.000 1.191 18 A CA 2.719 54.757 52.037 0.001 0.000 0.638 18 A CB -0.980 18.011 19.000 -0.015 0.000 0.823 18 A HN 0.611 nan 8.150 nan 0.000 0.451 19 A N -0.704 122.119 122.820 0.005 0.000 1.841 19 A HA -0.227 4.133 4.320 0.067 0.000 0.216 19 A C 2.283 179.878 177.584 0.020 0.000 1.199 19 A CA 2.010 54.051 52.037 0.007 0.000 0.621 19 A CB -0.642 18.367 19.000 0.015 0.000 0.835 19 A HN 0.552 nan 8.150 nan 0.000 0.445 20 R N -0.578 119.948 120.500 0.044 0.000 2.083 20 R HA -0.210 4.170 4.340 0.067 0.000 0.237 20 R C 2.511 178.874 176.300 0.104 0.000 1.137 20 R CA 2.076 58.245 56.100 0.116 0.000 0.951 20 R CB -0.319 30.026 30.300 0.075 0.000 0.851 20 R HN 0.758 nan 8.270 nan 0.000 0.434 21 Q N -1.655 118.171 119.800 0.043 0.000 2.119 21 Q HA -0.217 4.164 4.340 0.067 0.000 0.201 21 Q C 1.979 177.948 176.000 -0.053 0.000 0.972 21 Q CA 1.782 57.589 55.803 0.006 0.000 0.847 21 Q CB -0.217 28.528 28.738 0.011 0.000 0.903 21 Q HN 0.535 nan 8.270 nan 0.000 0.433 22 H N 1.189 120.182 119.070 -0.128 0.000 2.299 22 H HA -0.066 4.532 4.556 0.069 0.000 0.302 22 H C 1.733 176.872 175.328 -0.315 0.000 1.078 22 H CA 1.802 57.746 56.048 -0.173 0.000 1.323 22 H CB 0.045 29.725 29.762 -0.138 0.000 1.381 22 H HN 0.146 nan 8.280 nan 0.000 0.498 23 N N 0.593 119.033 118.700 -0.434 0.000 2.091 23 N HA -0.224 4.557 4.740 0.067 0.000 0.193 23 N C 2.063 176.902 175.510 -1.118 0.000 1.021 23 N CA 1.532 53.919 53.050 -1.106 0.000 0.862 23 N CB -0.484 37.298 38.487 -1.175 0.000 1.018 23 N HN 0.447 nan 8.380 nan 0.000 0.429 24 R N 1.335 121.352 120.500 -0.806 0.000 2.091 24 R HA -0.060 4.320 4.340 0.067 0.000 0.238 24 R C 1.865 177.865 176.300 -0.499 0.000 1.136 24 R CA 1.478 57.147 56.100 -0.718 0.000 0.959 24 R CB 0.027 30.162 30.300 -0.274 0.000 0.856 24 R HN 0.190 nan 8.270 nan 0.000 0.437 25 K N 0.032 120.187 120.400 -0.409 0.000 2.063 25 K HA -0.137 4.223 4.320 0.067 0.000 0.208 25 K C 2.008 178.413 176.600 -0.325 0.000 1.048 25 K CA 1.458 57.552 56.287 -0.320 0.000 0.928 25 K CB -0.127 32.187 32.500 -0.310 0.000 0.713 25 K HN 0.197 nan 8.250 nan 0.000 0.442 26 I N 0.854 121.172 120.570 -0.419 0.000 2.252 26 I HA -0.208 4.003 4.170 0.067 0.000 0.245 26 I C 2.343 178.296 176.117 -0.274 0.000 1.102 26 I CA 1.182 62.325 61.300 -0.263 0.000 1.385 26 I CB -1.140 36.797 38.000 -0.106 0.000 1.064 26 I HN -0.079 nan 8.210 nan 0.000 0.414 27 V N 0.963 120.601 119.914 -0.460 0.000 2.282 27 V HA -0.296 3.865 4.120 0.067 0.000 0.249 27 V C 2.505 178.354 176.094 -0.408 0.000 1.057 27 V CA 1.908 63.774 62.300 -0.723 0.000 1.032 27 V CB -0.769 30.533 31.823 -0.868 0.000 0.645 27 V HN 0.397 nan 8.190 nan 0.000 0.447 28 E N -0.455 119.584 120.200 -0.270 0.000 2.051 28 E HA -0.294 4.097 4.350 0.067 0.000 0.192 28 E C 2.354 178.980 176.600 0.044 0.000 0.991 28 E CA 1.587 57.945 56.400 -0.071 0.000 0.799 28 E CB -0.195 29.468 29.700 -0.062 0.000 0.748 28 E HN 0.645 nan 8.360 nan 0.000 0.449 29 Q N -0.242 119.542 119.800 -0.026 0.000 2.096 29 Q HA -0.249 4.131 4.340 0.067 0.000 0.204 29 Q C 2.022 178.054 176.000 0.053 0.000 0.982 29 Q CA 1.614 57.428 55.803 0.017 0.000 0.850 29 Q CB -0.205 28.515 28.738 -0.029 0.000 0.901 29 Q HN 0.404 nan 8.270 nan 0.000 0.422 30 Y N 0.145 120.368 120.300 -0.128 0.000 2.128 30 Y HA -0.259 4.329 4.550 0.064 0.000 0.284 30 Y C 2.042 177.903 175.900 -0.066 0.000 1.154 30 Y CA 1.743 59.793 58.100 -0.084 0.000 1.149 30 Y CB 0.015 38.371 38.460 -0.173 0.000 0.976 30 Y HN 0.191 nan 8.280 nan 0.000 0.505 31 M N -0.692 118.940 119.600 0.052 0.000 2.374 31 M HA -0.186 4.334 4.480 0.067 0.000 0.264 31 M C 1.183 177.375 176.300 -0.180 0.000 1.067 31 M CA 1.545 56.748 55.300 -0.160 0.000 1.103 31 M CB -1.089 31.301 32.600 -0.351 0.000 1.402 31 M HN 0.421 nan 8.290 nan 0.000 0.444 32 H N -0.814 118.307 119.070 0.085 0.000 2.586 32 H HA 0.202 4.798 4.556 0.067 0.000 0.273 32 H C 0.034 175.406 175.328 0.074 0.000 0.997 32 H CA 0.090 56.188 56.048 0.082 0.000 1.177 32 H CB 0.198 29.975 29.762 0.026 0.000 1.471 32 H HN 0.160 nan 8.280 nan 0.000 0.538 33 T N 3.395 118.019 114.554 0.118 0.000 2.784 33 T HA 0.209 4.599 4.350 0.067 0.000 0.291 33 T C 0.779 175.529 174.700 0.084 0.000 0.942 33 T CA 0.151 62.291 62.100 0.068 0.000 1.161 33 T CB 0.637 69.495 68.868 -0.017 0.000 0.885 33 T HN 0.274 nan 8.240 nan 0.000 0.534 34 R N 1.728 122.268 120.500 0.066 0.000 2.888 34 R HA 0.734 5.114 4.340 0.067 0.000 0.264 34 R C 0.818 177.141 176.300 0.040 0.000 1.045 34 R CA -0.863 55.266 56.100 0.050 0.000 0.962 34 R CB 1.504 31.827 30.300 0.038 0.000 1.210 34 R HN 0.793 nan 8.270 nan 0.000 0.479 35 G N 1.030 109.852 108.800 0.036 0.000 2.564 35 G HA2 -0.319 3.681 3.960 0.067 0.000 0.273 35 G HA3 -0.319 3.681 3.960 0.067 0.000 0.273 35 G C 0.533 175.453 174.900 0.034 0.000 1.242 35 G CA 0.245 45.364 45.100 0.031 0.000 0.951 35 G HN 0.625 nan 8.290 nan 0.000 0.564 36 E N 0.309 120.526 120.200 0.029 0.000 2.265 36 E HA -0.050 4.341 4.350 0.067 0.000 0.196 36 E C 2.873 179.495 176.600 0.037 0.000 0.996 36 E CA 1.586 58.005 56.400 0.032 0.000 0.832 36 E CB -0.681 29.035 29.700 0.026 0.000 0.756 36 E HN 0.951 nan 8.360 nan 0.000 0.491 37 A N 1.371 124.210 122.820 0.032 0.000 2.076 37 A HA -0.212 4.148 4.320 0.067 0.000 0.220 37 A C 2.107 179.711 177.584 0.035 0.000 1.160 37 A CA 1.211 53.266 52.037 0.029 0.000 0.653 37 A CB -0.490 18.525 19.000 0.025 0.000 0.801 37 A HN 0.137 nan 8.150 nan 0.000 0.455 38 R N -0.588 119.938 120.500 0.043 0.000 2.170 38 R HA -0.087 4.294 4.340 0.067 0.000 0.242 38 R C 1.571 177.925 176.300 0.089 0.000 1.145 38 R CA 1.328 57.460 56.100 0.053 0.000 0.984 38 R CB -0.494 29.840 30.300 0.057 0.000 0.869 38 R HN 0.550 nan 8.270 nan 0.000 0.455 39 L N 0.295 121.575 121.223 0.094 0.000 2.456 39 L HA -0.112 4.268 4.340 0.067 0.000 0.224 39 L C 1.334 178.345 176.870 0.235 0.000 1.148 39 L CA 1.170 56.097 54.840 0.146 0.000 0.825 39 L CB -0.051 42.072 42.059 0.107 0.000 0.937 39 L HN 0.089 nan 8.230 nan 0.000 0.450 40 K N -0.698 119.761 120.400 0.097 0.000 2.438 40 K HA 0.116 4.477 4.320 0.067 0.000 0.205 40 K C 1.545 177.996 176.600 -0.249 0.000 1.033 40 K CA -0.185 56.031 56.287 -0.119 0.000 1.089 40 K CB 0.625 33.087 32.500 -0.063 0.000 0.857 40 K HN 0.072 nan 8.250 nan 0.000 0.522 41 R N 1.255 121.732 120.500 -0.038 0.000 2.153 41 R HA -0.090 4.290 4.340 0.067 0.000 0.218 41 R C 2.247 178.650 176.300 0.172 0.000 1.072 41 R CA 1.129 57.247 56.100 0.031 0.000 0.990 41 R CB -0.060 30.249 30.300 0.016 0.000 0.889 41 R HN 0.401 nan 8.270 nan 0.000 0.452 42 H N 0.279 119.471 119.070 0.204 0.000 2.431 42 H HA -0.172 4.424 4.556 0.067 0.000 0.297 42 H C 1.705 177.197 175.328 0.273 0.000 1.115 42 H CA 1.333 57.498 56.048 0.196 0.000 1.277 42 H CB -0.599 29.189 29.762 0.043 0.000 1.372 42 H HN 0.280 nan 8.280 nan 0.000 0.516 43 L N 0.763 121.791 121.223 -0.324 0.000 2.450 43 L HA -0.093 4.287 4.340 0.067 0.000 0.224 43 L C 2.367 179.288 176.870 0.085 0.000 1.149 43 L CA 0.361 55.146 54.840 -0.091 0.000 0.816 43 L CB -0.187 41.751 42.059 -0.202 0.000 0.932 43 L HN 0.244 nan 8.230 nan 0.000 0.449 44 L N -1.821 119.503 121.223 0.168 0.000 2.509 44 L HA 0.052 4.433 4.340 0.067 0.000 0.222 44 L C 0.669 177.572 176.870 0.055 0.000 1.123 44 L CA -0.009 54.899 54.840 0.113 0.000 0.856 44 L CB -0.122 41.989 42.059 0.086 0.000 0.985 44 L HN 0.045 nan 8.230 nan 0.000 0.456 45 F N -0.079 119.911 119.950 0.067 0.000 2.362 45 F HA 0.195 4.761 4.527 0.066 0.000 0.311 45 F C 1.456 177.282 175.800 0.043 0.000 1.161 45 F CA -0.902 57.121 58.000 0.038 0.000 1.085 45 F CB 0.721 39.753 39.000 0.054 0.000 1.311 45 F HN -0.152 nan 8.300 nan 0.000 0.524 46 T N -1.733 112.945 114.554 0.206 0.000 2.828 46 T HA 0.093 4.483 4.350 0.067 0.000 0.290 46 T C 1.020 175.814 174.700 0.157 0.000 1.019 46 T CA -0.704 61.480 62.100 0.141 0.000 1.031 46 T CB 0.983 69.903 68.868 0.087 0.000 1.001 46 T HN 0.610 nan 8.240 nan 0.000 0.531 47 E N 2.203 122.467 120.200 0.107 0.000 2.049 47 E HA -0.248 4.143 4.350 0.067 0.000 0.198 47 E C 1.287 177.925 176.600 0.064 0.000 1.007 47 E CA 2.126 58.575 56.400 0.083 0.000 0.809 47 E CB -1.231 28.504 29.700 0.059 0.000 0.749 47 E HN 0.983 nan 8.360 nan 0.000 0.450 48 D N 0.967 121.402 120.400 0.057 0.000 2.352 48 D HA 0.126 4.806 4.640 0.067 0.000 0.232 48 D C 0.938 177.267 176.300 0.048 0.000 1.055 48 D CA 0.602 54.626 54.000 0.040 0.000 0.891 48 D CB -0.232 40.587 40.800 0.033 0.000 0.897 48 D HN 0.238 nan 8.370 nan 0.000 0.529 49 G N -0.136 108.718 108.800 0.091 0.000 2.527 49 G HA2 0.424 4.424 3.960 0.067 0.000 0.248 49 G HA3 0.424 4.424 3.960 0.067 0.000 0.248 49 G C -0.457 174.492 174.900 0.082 0.000 1.231 49 G CA -0.551 44.645 45.100 0.161 0.000 0.838 49 G HN 0.142 nan 8.290 nan 0.000 0.570 50 V N 0.565 120.554 119.914 0.125 0.000 2.604 50 V HA 0.842 5.002 4.120 0.067 0.000 0.305 50 V C 0.623 176.780 176.094 0.104 0.000 1.043 50 V CA -0.229 62.102 62.300 0.052 0.000 0.888 50 V CB 1.583 33.455 31.823 0.081 0.000 0.995 50 V HN 1.117 nan 8.190 nan 0.000 0.429 51 G N 1.190 109.988 108.800 -0.002 0.000 2.574 51 G HA2 0.913 4.913 3.960 0.067 0.000 0.299 51 G HA3 0.913 4.913 3.960 0.067 0.000 0.299 51 G C -0.391 174.564 174.900 0.093 0.000 1.298 51 G CA -0.218 44.915 45.100 0.055 0.000 0.952 51 G HN 1.341 nan 8.290 nan 0.000 0.477 52 G N -1.325 107.577 108.800 0.170 0.000 2.327 52 G HA2 0.503 4.504 3.960 0.067 0.000 0.291 52 G HA3 0.503 4.504 3.960 0.067 0.000 0.291 52 G C -2.158 172.907 174.900 0.275 0.000 1.290 52 G CA -0.574 44.632 45.100 0.177 0.000 0.857 52 G HN 1.344 nan 8.290 nan 0.000 0.520 53 L N 0.894 122.209 121.223 0.154 0.000 2.276 53 L HA 0.632 5.012 4.340 0.067 0.000 0.286 53 L C 0.411 177.294 176.870 0.022 0.000 1.024 53 L CA -0.898 54.007 54.840 0.108 0.000 0.826 53 L CB 0.769 42.864 42.059 0.059 0.000 1.211 53 L HN 0.722 nan 8.230 nan 0.000 0.422 54 W N 2.871 123.954 121.300 -0.362 0.000 3.003 54 W HA 0.076 4.776 4.660 0.066 0.000 0.257 54 W C 0.140 176.567 176.519 -0.153 0.000 1.308 54 W CA 0.399 57.542 57.345 -0.338 0.000 1.529 54 W CB 0.414 29.445 29.460 -0.715 0.000 1.115 54 W HN 0.567 nan 8.180 nan 0.000 0.659 55 T N -0.676 113.901 114.554 0.038 0.000 2.893 55 T HA 0.407 4.798 4.350 0.067 0.000 0.324 55 T C -0.020 174.694 174.700 0.023 0.000 1.082 55 T CA -0.362 61.786 62.100 0.081 0.000 0.983 55 T CB 1.477 70.434 68.868 0.148 0.000 1.005 55 T HN -0.104 nan 8.240 nan 0.000 0.475 56 T N -0.710 113.847 114.554 0.006 0.000 2.907 56 T HA 0.430 4.821 4.350 0.067 0.000 0.290 56 T C 0.892 175.619 174.700 0.045 0.000 1.066 56 T CA -0.648 61.457 62.100 0.009 0.000 1.012 56 T CB 1.817 70.672 68.868 -0.021 0.000 1.184 56 T HN 0.431 nan 8.240 nan 0.000 0.522 57 D N 0.924 121.384 120.400 0.101 0.000 2.178 57 D HA -0.170 4.511 4.640 0.067 0.000 0.201 57 D C 1.922 178.297 176.300 0.125 0.000 0.980 57 D CA 1.615 55.735 54.000 0.199 0.000 0.842 57 D CB -0.672 40.364 40.800 0.393 0.000 0.948 57 D HN 0.596 nan 8.370 nan 0.000 0.472 58 S N -0.805 114.938 115.700 0.072 0.000 2.481 58 S HA 0.209 4.720 4.470 0.067 0.000 0.231 58 S C 2.020 176.628 174.600 0.014 0.000 0.996 58 S CA 0.911 59.131 58.200 0.033 0.000 0.942 58 S CB -0.380 62.821 63.200 0.003 0.000 0.768 58 S HN 0.614 nan 8.310 nan 0.000 0.520 59 G N 0.229 109.036 108.800 0.012 0.000 2.234 59 G HA2 -0.232 3.768 3.960 0.067 0.000 0.260 59 G HA3 -0.232 3.768 3.960 0.067 0.000 0.260 59 G C -0.055 174.820 174.900 -0.041 0.000 0.987 59 G CA 0.321 45.423 45.100 0.004 0.000 0.625 59 G HN 0.562 nan 8.290 nan 0.000 0.532 60 Q N 0.752 120.504 119.800 -0.080 0.000 2.222 60 Q HA 0.542 4.922 4.340 0.067 0.000 0.252 60 Q C -2.538 173.302 176.000 -0.266 0.000 0.926 60 Q CA -2.356 53.353 55.803 -0.157 0.000 0.899 60 Q CB 1.121 29.776 28.738 -0.139 0.000 1.250 60 Q HN 0.207 nan 8.270 nan 0.000 0.441 61 P HA 0.151 nan 4.420 nan 0.000 0.271 61 P C -0.392 176.578 177.300 -0.549 0.000 1.220 61 P CA 0.091 62.728 63.100 -0.771 0.000 0.768 61 P CB 0.373 31.062 31.700 -1.685 0.000 0.848 62 I N 2.500 122.824 120.570 -0.411 0.000 2.260 62 I HA 0.306 4.517 4.170 0.067 0.000 0.297 62 I C 0.686 176.618 176.117 -0.308 0.000 1.143 62 I CA -0.142 60.981 61.300 -0.294 0.000 1.271 62 I CB 0.018 37.909 38.000 -0.183 0.000 1.461 62 I HN 0.291 nan 8.210 nan 0.000 0.530 63 A N 7.316 129.942 122.820 -0.323 0.000 2.312 63 A HA 0.864 5.225 4.320 0.067 0.000 0.328 63 A C -0.507 176.978 177.584 -0.165 0.000 1.158 63 A CA -0.457 51.461 52.037 -0.199 0.000 0.821 63 A CB 0.621 19.521 19.000 -0.166 0.000 1.170 63 A HN 0.589 nan 8.150 nan 0.000 0.490 64 I N 2.120 122.601 120.570 -0.148 0.000 2.410 64 I HA 0.403 4.614 4.170 0.067 0.000 0.286 64 I C 0.349 176.388 176.117 -0.130 0.000 1.009 64 I CA -0.343 60.849 61.300 -0.179 0.000 1.111 64 I CB 1.664 39.495 38.000 -0.283 0.000 1.262 64 I HN 0.752 nan 8.210 nan 0.000 0.443 65 R N 4.667 125.109 120.500 -0.097 0.000 2.393 65 R HA 0.899 5.280 4.340 0.067 0.000 0.310 65 R C -0.274 175.985 176.300 -0.068 0.000 0.968 65 R CA -0.777 55.283 56.100 -0.066 0.000 0.867 65 R CB 1.699 31.980 30.300 -0.031 0.000 1.124 65 R HN 0.873 nan 8.270 nan 0.000 0.450 66 G N 2.243 111.006 108.800 -0.062 0.000 3.067 66 G HA2 -0.184 3.817 3.960 0.067 0.000 0.686 66 G HA3 -0.184 3.817 3.960 0.067 0.000 0.686 66 G C 0.157 175.012 174.900 -0.075 0.000 1.119 66 G CA -0.247 44.827 45.100 -0.044 0.000 0.790 66 G HN 0.755 nan 8.290 nan 0.000 0.605 67 R N 0.894 121.379 120.500 -0.025 0.000 2.154 67 R HA -0.163 4.217 4.340 0.067 0.000 0.248 67 R C 2.848 179.109 176.300 -0.065 0.000 1.155 67 R CA 3.131 59.233 56.100 0.003 0.000 0.979 67 R CB -0.172 30.200 30.300 0.119 0.000 0.869 67 R HN 0.986 nan 8.270 nan 0.000 0.452 68 E N 0.846 121.003 120.200 -0.072 0.000 2.112 68 E HA -0.103 4.287 4.350 0.067 0.000 0.190 68 E C 1.806 178.334 176.600 -0.121 0.000 0.979 68 E CA 0.847 57.178 56.400 -0.116 0.000 0.814 68 E CB -0.235 29.427 29.700 -0.064 0.000 0.762 68 E HN 0.179 nan 8.360 nan 0.000 0.460 69 K N -0.361 119.982 120.400 -0.094 0.000 2.217 69 K HA 0.159 4.519 4.320 0.067 0.000 0.202 69 K C 2.230 178.786 176.600 -0.074 0.000 1.051 69 K CA 0.564 56.803 56.287 -0.080 0.000 0.952 69 K CB -0.088 32.363 32.500 -0.082 0.000 0.736 69 K HN 0.382 nan 8.250 nan 0.000 0.453 70 L N -0.208 120.943 121.223 -0.120 0.000 2.056 70 L HA -0.090 4.291 4.340 0.067 0.000 0.207 70 L C 2.457 179.305 176.870 -0.037 0.000 1.078 70 L CA 1.389 56.163 54.840 -0.111 0.000 0.749 70 L CB -0.755 41.141 42.059 -0.271 0.000 0.901 70 L HN 0.226 nan 8.230 nan 0.000 0.433 71 G N -0.609 108.060 108.800 -0.218 0.000 2.440 71 G HA2 -0.251 3.749 3.960 0.067 0.000 0.218 71 G HA3 -0.251 3.749 3.960 0.067 0.000 0.218 71 G C 1.442 176.276 174.900 -0.109 0.000 1.154 71 G CA 0.606 45.488 45.100 -0.363 0.000 0.767 71 G HN 0.389 nan 8.290 nan 0.000 0.552 72 E N -0.603 119.554 120.200 -0.073 0.000 2.150 72 E HA -0.128 4.263 4.350 0.067 0.000 0.193 72 E C 2.102 178.742 176.600 0.066 0.000 0.985 72 E CA 0.910 57.305 56.400 -0.008 0.000 0.814 72 E CB -0.139 29.550 29.700 -0.019 0.000 0.752 72 E HN 0.721 nan 8.360 nan 0.000 0.466 73 H N 0.165 119.237 119.070 0.003 0.000 2.462 73 H HA 0.066 4.662 4.556 0.066 0.000 0.292 73 H C 1.783 177.224 175.328 0.189 0.000 1.049 73 H CA 1.309 57.399 56.048 0.071 0.000 1.334 73 H CB 0.071 29.837 29.762 0.006 0.000 1.404 73 H HN 0.128 nan 8.280 nan 0.000 0.544 74 A N 0.166 123.030 122.820 0.073 0.000 1.972 74 A HA -0.088 4.272 4.320 0.067 0.000 0.219 74 A C 2.535 180.137 177.584 0.030 0.000 1.169 74 A CA 1.419 53.491 52.037 0.058 0.000 0.635 74 A CB -0.815 18.260 19.000 0.125 0.000 0.810 74 A HN 0.342 nan 8.150 nan 0.000 0.446 75 V N -2.088 117.853 119.914 0.046 0.000 2.295 75 V HA -0.268 3.893 4.120 0.067 0.000 0.246 75 V C 2.181 178.302 176.094 0.044 0.000 1.049 75 V CA 1.942 64.268 62.300 0.043 0.000 1.024 75 V CB -0.959 30.894 31.823 0.051 0.000 0.648 75 V HN 0.895 nan 8.190 nan 0.000 0.447 76 W N 0.584 121.802 121.300 -0.135 0.000 2.381 76 W HA -0.178 4.522 4.660 0.066 0.000 0.301 76 W C 2.904 179.345 176.519 -0.131 0.000 1.205 76 W CA 1.738 58.998 57.345 -0.142 0.000 1.285 76 W CB -0.278 29.081 29.460 -0.168 0.000 1.133 76 W HN 0.171 nan 8.180 nan 0.000 0.521 77 S N 0.124 115.787 115.700 -0.062 0.000 2.356 77 S HA -0.200 4.310 4.470 0.067 0.000 0.223 77 S C 1.891 176.439 174.600 -0.087 0.000 1.032 77 S CA 1.570 59.720 58.200 -0.083 0.000 1.005 77 S CB -0.772 62.427 63.200 -0.001 0.000 0.867 77 S HN 0.194 nan 8.310 nan 0.000 0.449 78 L N 2.176 123.365 121.223 -0.057 0.000 2.131 78 L HA -0.052 4.328 4.340 0.067 0.000 0.210 78 L C 2.583 179.395 176.870 -0.097 0.000 1.092 78 L CA 1.952 56.773 54.840 -0.032 0.000 0.759 78 L CB -1.516 40.539 42.059 -0.006 0.000 0.903 78 L HN 0.598 nan 8.230 nan 0.000 0.435 79 Q N -1.588 118.098 119.800 -0.189 0.000 2.049 79 Q HA -0.181 4.199 4.340 0.067 0.000 0.198 79 Q C 2.272 178.065 176.000 -0.346 0.000 0.971 79 Q CA 2.163 57.824 55.803 -0.238 0.000 0.833 79 Q CB -0.055 28.533 28.738 -0.251 0.000 0.896 79 Q HN 0.513 nan 8.270 nan 0.000 0.434 80 C N -0.291 118.647 119.300 -0.603 0.000 2.512 80 C HA 0.169 4.670 4.460 0.067 0.000 0.276 80 C C 0.485 174.932 174.990 -0.905 0.000 1.368 80 C CA -0.296 58.239 59.018 -0.805 0.000 1.755 80 C CB -0.457 26.528 27.740 -1.258 0.000 2.008 80 C HN 0.402 nan 8.230 nan 0.000 0.511 81 F N 1.484 121.327 119.950 -0.177 0.000 2.449 81 F HA 0.301 4.870 4.527 0.069 0.000 0.329 81 F C -1.373 174.436 175.800 0.015 0.000 1.245 81 F CA -1.903 56.080 58.000 -0.028 0.000 1.193 81 F CB 0.207 39.154 39.000 -0.088 0.000 1.425 81 F HN 0.045 nan 8.300 nan 0.000 0.544 82 P HA -0.161 nan 4.420 nan 0.000 0.218 82 P C 0.458 177.809 177.300 0.084 0.000 1.149 82 P CA 1.538 64.668 63.100 0.051 0.000 0.817 82 P CB 0.224 31.926 31.700 0.002 0.000 0.785 83 D N -3.392 117.078 120.400 0.116 0.000 2.538 83 D HA -0.035 4.645 4.640 0.067 0.000 0.231 83 D C 0.054 176.381 176.300 0.044 0.000 1.229 83 D CA -0.917 53.120 54.000 0.063 0.000 0.828 83 D CB -1.107 39.706 40.800 0.022 0.000 1.035 83 D HN 0.172 nan 8.370 nan 0.000 0.495 84 W N 2.402 123.649 121.300 -0.088 0.000 2.295 84 W HA 0.298 5.005 4.660 0.078 0.000 0.335 84 W C -0.719 175.609 176.519 -0.319 0.000 1.351 84 W CA 0.071 57.283 57.345 -0.221 0.000 1.273 84 W CB 0.949 30.227 29.460 -0.304 0.000 1.214 84 W HN -0.110 nan 8.180 nan 0.000 0.563 85 V N 4.361 123.717 119.914 -0.929 0.000 2.789 85 V HA 0.558 4.718 4.120 0.067 0.000 0.311 85 V C -1.342 174.227 176.094 -0.875 0.000 1.073 85 V CA -1.500 60.407 62.300 -0.654 0.000 0.921 85 V CB 1.239 32.859 31.823 -0.340 0.000 1.009 85 V HN 0.536 nan 8.190 nan 0.000 0.426 86 W N 2.085 123.217 121.300 -0.279 0.000 2.417 86 W HA 0.751 5.441 4.660 0.051 0.000 0.317 86 W C 0.539 176.959 176.519 -0.166 0.000 1.121 86 W CA -0.046 57.175 57.345 -0.208 0.000 1.208 86 W CB 2.066 31.451 29.460 -0.124 0.000 1.253 86 W HN 0.942 nan 8.180 nan 0.000 0.533 87 T N -1.911 112.715 114.554 0.120 0.000 2.864 87 T HA 0.332 4.723 4.350 0.067 0.000 0.289 87 T C -0.263 174.497 174.700 0.100 0.000 1.082 87 T CA -0.846 61.297 62.100 0.072 0.000 1.009 87 T CB 1.608 70.484 68.868 0.014 0.000 1.234 87 T HN 0.535 nan 8.240 nan 0.000 0.526 88 D N 0.365 120.815 120.400 0.082 0.000 2.697 88 D HA -0.129 4.552 4.640 0.067 0.000 0.238 88 D C -0.534 175.820 176.300 0.090 0.000 1.152 88 D CA 0.409 54.462 54.000 0.089 0.000 0.666 88 D CB -1.018 39.846 40.800 0.107 0.000 1.037 88 D HN 0.599 nan 8.370 nan 0.000 0.423 89 I N 1.062 121.671 120.570 0.065 0.000 2.452 89 I HA 0.039 4.249 4.170 0.067 0.000 0.287 89 I C 0.883 177.007 176.117 0.013 0.000 1.079 89 I CA 0.437 61.757 61.300 0.033 0.000 1.387 89 I CB 0.736 38.719 38.000 -0.028 0.000 1.404 89 I HN -0.122 nan 8.210 nan 0.000 0.522 90 Q N 6.967 126.771 119.800 0.006 0.000 2.309 90 Q HA 0.566 4.947 4.340 0.067 0.000 0.270 90 Q C -1.027 174.849 176.000 -0.207 0.000 1.023 90 Q CA -0.541 55.184 55.803 -0.131 0.000 0.758 90 Q CB 2.838 31.530 28.738 -0.076 0.000 1.247 90 Q HN 0.587 nan 8.270 nan 0.000 0.455 91 I N 2.714 123.109 120.570 -0.291 0.000 2.359 91 I HA 0.386 4.597 4.170 0.067 0.000 0.294 91 I C -0.818 175.108 176.117 -0.319 0.000 0.987 91 I CA -0.603 60.616 61.300 -0.135 0.000 1.225 91 I CB 0.802 38.765 38.000 -0.062 0.000 1.366 91 I HN 0.453 nan 8.210 nan 0.000 0.466 92 F N 4.313 124.429 119.950 0.277 0.000 2.403 92 F HA 0.357 4.918 4.527 0.057 0.000 0.355 92 F C 0.493 176.439 175.800 0.243 0.000 1.119 92 F CA -0.701 57.437 58.000 0.229 0.000 1.007 92 F CB 1.120 40.248 39.000 0.214 0.000 1.194 92 F HN 0.415 nan 8.300 nan 0.000 0.443 93 E N 1.332 121.671 120.200 0.231 0.000 2.373 93 E HA 0.426 4.816 4.350 0.067 0.000 0.263 93 E C 0.104 176.659 176.600 -0.076 0.000 1.073 93 E CA -0.401 55.941 56.400 -0.097 0.000 0.894 93 E CB 1.249 30.928 29.700 -0.034 0.000 1.008 93 E HN 0.626 nan 8.360 nan 0.000 0.420 94 T N -2.101 112.317 114.554 -0.226 0.000 2.858 94 T HA 0.037 4.428 4.350 0.067 0.000 0.285 94 T C 1.008 175.641 174.700 -0.112 0.000 1.052 94 T CA -0.831 61.202 62.100 -0.111 0.000 1.009 94 T CB 1.338 70.146 68.868 -0.100 0.000 1.241 94 T HN 0.469 nan 8.240 nan 0.000 0.542 95 Q N 0.365 120.116 119.800 -0.081 0.000 2.368 95 Q HA -0.100 4.280 4.340 0.067 0.000 0.210 95 Q C 0.021 176.000 176.000 -0.036 0.000 0.982 95 Q CA 1.285 57.055 55.803 -0.056 0.000 0.884 95 Q CB -0.682 28.026 28.738 -0.049 0.000 0.933 95 Q HN 0.725 nan 8.270 nan 0.000 0.460 96 D N 2.075 122.460 120.400 -0.024 0.000 2.317 96 D HA 0.158 4.838 4.640 0.067 0.000 0.234 96 D C -1.839 174.460 176.300 -0.002 0.000 1.112 96 D CA -2.480 51.547 54.000 0.045 0.000 0.840 96 D CB 1.712 42.615 40.800 0.171 0.000 1.078 96 D HN -0.077 nan 8.370 nan 0.000 0.486 97 P HA -0.004 nan 4.420 nan 0.000 0.233 97 P C 0.239 177.574 177.300 0.059 0.000 1.167 97 P CA 0.388 63.469 63.100 -0.031 0.000 0.770 97 P CB 0.430 32.136 31.700 0.010 0.000 0.837 98 N N -1.348 117.445 118.700 0.155 0.000 2.295 98 N HA 0.022 4.802 4.740 0.067 0.000 0.221 98 N C -0.576 175.193 175.510 0.432 0.000 1.129 98 N CA 0.181 53.411 53.050 0.300 0.000 0.836 98 N CB 0.073 38.699 38.487 0.231 0.000 1.040 98 N HN 0.230 nan 8.380 nan 0.000 0.494 99 W N 0.746 122.107 121.300 0.101 0.000 2.968 99 W HA 0.403 5.102 4.660 0.065 0.000 0.337 99 W C -1.899 174.572 176.519 -0.080 0.000 1.060 99 W CA -1.063 56.339 57.345 0.095 0.000 1.240 99 W CB 0.447 29.926 29.460 0.032 0.000 1.370 99 W HN -0.244 nan 8.180 nan 0.000 0.459 100 F N 3.708 123.998 119.950 0.567 0.000 2.563 100 F HA 0.534 5.100 4.527 0.065 0.000 0.316 100 F C -0.709 175.272 175.800 0.301 0.000 1.076 100 F CA -0.710 57.540 58.000 0.416 0.000 0.921 100 F CB 1.495 40.681 39.000 0.309 0.000 1.209 100 F HN 0.073 nan 8.300 nan 0.000 0.462 101 W N 1.383 123.032 121.300 0.581 0.000 2.761 101 W HA 0.805 5.503 4.660 0.063 0.000 0.340 101 W C -1.389 175.457 176.519 0.545 0.000 1.072 101 W CA -0.858 56.780 57.345 0.489 0.000 1.215 101 W CB 1.903 31.532 29.460 0.282 0.000 1.420 101 W HN 0.143 nan 8.180 nan 0.000 0.519 102 V N 1.769 122.109 119.914 0.711 0.000 2.638 102 V HA 0.308 4.468 4.120 0.067 0.000 0.306 102 V C -0.730 175.662 176.094 0.497 0.000 1.052 102 V CA -1.210 61.404 62.300 0.522 0.000 0.885 102 V CB 1.739 33.775 31.823 0.355 0.000 0.999 102 V HN 0.532 nan 8.190 nan 0.000 0.424 103 E N 3.551 124.021 120.200 0.449 0.000 2.151 103 E HA 0.704 5.094 4.350 0.067 0.000 0.275 103 E C -0.778 175.943 176.600 0.201 0.000 0.936 103 E CA -0.328 56.267 56.400 0.325 0.000 0.777 103 E CB 1.633 31.580 29.700 0.412 0.000 1.108 103 E HN 0.989 nan 8.360 nan 0.000 0.401 104 C N 2.175 121.540 119.300 0.108 0.000 3.284 104 C HA 0.675 5.175 4.460 0.067 0.000 0.348 104 C C -1.156 173.932 174.990 0.163 0.000 1.448 104 C CA -1.098 58.005 59.018 0.141 0.000 1.223 104 C CB 1.265 29.099 27.740 0.158 0.000 1.588 104 C HN 0.710 nan 8.230 nan 0.000 0.451 105 R N 0.581 121.232 120.500 0.251 0.000 2.828 105 R HA 0.826 5.206 4.340 0.067 0.000 0.264 105 R C -0.157 176.368 176.300 0.374 0.000 1.022 105 R CA -0.040 56.259 56.100 0.330 0.000 1.021 105 R CB 1.725 32.133 30.300 0.180 0.000 1.163 105 R HN 1.368 nan 8.270 nan 0.000 0.494 106 G N 0.332 109.313 108.800 0.302 0.000 2.731 106 G HA2 0.501 4.502 3.960 0.067 0.000 0.298 106 G HA3 0.501 4.502 3.960 0.067 0.000 0.298 106 G C -1.307 173.155 174.900 -0.730 0.000 1.424 106 G CA -0.561 44.382 45.100 -0.261 0.000 1.029 106 G HN 0.593 nan 8.290 nan 0.000 0.518 107 E N 0.517 119.865 120.200 -1.419 0.000 2.412 107 E HA 0.832 5.223 4.350 0.067 0.000 0.279 107 E C -0.221 175.750 176.600 -1.049 0.000 0.984 107 E CA -0.973 54.794 56.400 -1.054 0.000 0.788 107 E CB 2.316 31.759 29.700 -0.427 0.000 1.277 107 E HN 1.479 nan 8.360 nan 0.000 0.455 108 G N -0.065 108.528 108.800 -0.344 0.000 2.315 108 G HA2 0.502 4.503 3.960 0.067 0.000 0.294 108 G HA3 0.502 4.503 3.960 0.067 0.000 0.294 108 G C -1.360 173.684 174.900 0.240 0.000 1.300 108 G CA -0.471 44.627 45.100 -0.003 0.000 0.843 108 G HN 0.787 nan 8.290 nan 0.000 0.527 109 A N -0.686 122.256 122.820 0.204 0.000 2.386 109 A HA 0.682 5.042 4.320 0.067 0.000 0.248 109 A C -0.125 177.588 177.584 0.215 0.000 1.082 109 A CA -0.050 52.087 52.037 0.166 0.000 0.789 109 A CB 0.594 19.637 19.000 0.071 0.000 1.025 109 A HN 1.504 nan 8.150 nan 0.000 0.490 110 I N 2.237 122.853 120.570 0.077 0.000 2.389 110 I HA 0.481 4.692 4.170 0.067 0.000 0.288 110 I C -0.992 174.985 176.117 -0.232 0.000 0.999 110 I CA -0.495 60.695 61.300 -0.184 0.000 1.129 110 I CB 1.620 39.483 38.000 -0.228 0.000 1.288 110 I HN 0.282 nan 8.210 nan 0.000 0.444 111 V N 8.066 127.809 119.914 -0.286 0.000 2.266 111 V HA 0.363 4.524 4.120 0.067 0.000 0.266 111 V C -0.154 175.995 176.094 0.092 0.000 1.036 111 V CA -0.470 61.770 62.300 -0.098 0.000 0.828 111 V CB -0.212 31.536 31.823 -0.124 0.000 1.081 111 V HN 0.511 nan 8.190 nan 0.000 0.449 112 F N 3.309 123.186 119.950 -0.122 0.000 2.379 112 F HA 0.469 5.038 4.527 0.071 0.000 0.332 112 F C -1.822 174.023 175.800 0.076 0.000 1.096 112 F CA -2.584 55.419 58.000 0.005 0.000 1.105 112 F CB 2.050 41.147 39.000 0.161 0.000 1.189 112 F HN 0.239 nan 8.300 nan 0.000 0.515 113 P HA 0.069 nan 4.420 nan 0.000 0.271 113 P C 0.149 177.480 177.300 0.053 0.000 1.220 113 P CA 0.323 63.467 63.100 0.073 0.000 0.768 113 P CB 0.666 32.373 31.700 0.011 0.000 0.848 114 G N 1.914 110.720 108.800 0.010 0.000 2.449 114 G HA2 -0.258 3.742 3.960 0.067 0.000 0.304 114 G HA3 -0.258 3.742 3.960 0.067 0.000 0.304 114 G C -0.568 174.242 174.900 -0.151 0.000 0.962 114 G CA 0.303 45.367 45.100 -0.060 0.000 0.943 114 G HN 0.445 nan 8.290 nan 0.000 0.514 115 Y N -0.968 119.382 120.300 0.084 0.000 2.524 115 Y HA 0.535 5.128 4.550 0.071 0.000 0.344 115 Y C -1.735 174.192 175.900 0.045 0.000 1.012 115 Y CA -2.621 55.523 58.100 0.074 0.000 1.068 115 Y CB 1.628 40.152 38.460 0.107 0.000 1.249 115 Y HN -0.014 nan 8.280 nan 0.000 0.468 116 P HA 0.027 nan 4.420 nan 0.000 0.268 116 P C -0.670 176.675 177.300 0.075 0.000 1.208 116 P CA -0.432 62.731 63.100 0.106 0.000 0.777 116 P CB 0.553 32.303 31.700 0.083 0.000 0.875 117 R N 1.028 121.553 120.500 0.042 0.000 2.585 117 R HA 0.436 4.816 4.340 0.067 0.000 0.275 117 R C 0.139 176.448 176.300 0.015 0.000 1.018 117 R CA 0.527 56.637 56.100 0.016 0.000 1.072 117 R CB -0.315 29.992 30.300 0.012 0.000 0.953 117 R HN 0.690 nan 8.270 nan 0.000 0.419 118 G N 1.957 110.758 108.800 0.000 0.000 2.733 118 G HA2 0.329 4.329 3.960 0.067 0.000 0.288 118 G HA3 0.329 4.329 3.960 0.067 0.000 0.288 118 G C -1.681 173.253 174.900 0.056 0.000 1.373 118 G CA -0.746 44.366 45.100 0.020 0.000 0.895 118 G HN 0.573 nan 8.290 nan 0.000 0.479 119 Q N -0.248 119.602 119.800 0.083 0.000 2.340 119 Q HA 0.524 4.904 4.340 0.067 0.000 0.259 119 Q C -1.811 174.310 176.000 0.203 0.000 0.964 119 Q CA -0.738 55.136 55.803 0.118 0.000 0.900 119 Q CB 1.066 29.846 28.738 0.069 0.000 1.228 119 Q HN 0.509 nan 8.270 nan 0.000 0.449 120 Y N 4.503 124.880 120.300 0.129 0.000 2.335 120 Y HA 0.602 5.201 4.550 0.082 0.000 0.338 120 Y C -1.169 174.854 175.900 0.204 0.000 0.977 120 Y CA -0.836 57.381 58.100 0.194 0.000 1.114 120 Y CB 0.945 39.590 38.460 0.309 0.000 1.182 120 Y HN 0.669 nan 8.280 nan 0.000 0.463 121 R N 5.065 125.492 120.500 -0.122 0.000 2.686 121 R HA 0.531 4.912 4.340 0.067 0.000 0.286 121 R C -1.367 174.780 176.300 -0.255 0.000 0.969 121 R CA -1.110 54.861 56.100 -0.215 0.000 0.898 121 R CB 2.401 32.659 30.300 -0.069 0.000 1.183 121 R HN 0.818 nan 8.270 nan 0.000 0.456 122 N N -0.668 117.961 118.700 -0.119 0.000 3.020 122 N HA 0.139 4.919 4.740 0.067 0.000 0.248 122 N C -1.836 173.720 175.510 0.076 0.000 1.480 122 N CA -0.693 52.285 53.050 -0.120 0.000 0.874 122 N CB 2.030 40.233 38.487 -0.473 0.000 1.433 122 N HN 0.503 nan 8.380 nan 0.000 0.530 123 H N 1.463 120.455 119.070 -0.131 0.000 2.476 123 H HA 0.427 5.005 4.556 0.036 0.000 0.328 123 H C -1.422 173.845 175.328 -0.102 0.000 1.073 123 H CA 0.034 56.107 56.048 0.042 0.000 1.229 123 H CB 0.440 30.225 29.762 0.038 0.000 1.432 123 H HN 0.360 nan 8.280 nan 0.000 0.477 124 F N 4.047 123.896 119.950 -0.168 0.000 2.563 124 F HA 0.424 4.983 4.527 0.053 0.000 0.316 124 F C -0.411 175.358 175.800 -0.052 0.000 1.076 124 F CA -0.805 57.200 58.000 0.008 0.000 0.921 124 F CB 1.803 40.888 39.000 0.141 0.000 1.209 124 F HN 0.292 nan 8.300 nan 0.000 0.462 125 L N 3.221 124.615 121.223 0.285 0.000 2.346 125 L HA 0.528 4.908 4.340 0.067 0.000 0.276 125 L C -0.826 176.237 176.870 0.322 0.000 1.006 125 L CA -0.719 54.336 54.840 0.358 0.000 0.817 125 L CB 1.886 44.159 42.059 0.356 0.000 1.272 125 L HN 0.570 nan 8.230 nan 0.000 0.421 126 H N 1.219 120.489 119.070 0.332 0.000 2.538 126 H HA 0.317 4.910 4.556 0.062 0.000 0.353 126 H C -0.904 174.329 175.328 -0.158 0.000 1.109 126 H CA -0.413 55.620 56.048 -0.025 0.000 1.192 126 H CB 2.635 32.248 29.762 -0.249 0.000 1.555 126 H HN 0.473 nan 8.280 nan 0.000 0.518 127 S N 3.506 118.901 115.700 -0.507 0.000 2.454 127 S HA 0.530 5.040 4.470 0.067 0.000 0.306 127 S C -1.185 172.872 174.600 -0.904 0.000 1.100 127 S CA -0.595 57.031 58.200 -0.956 0.000 1.087 127 S CB 0.049 62.562 63.200 -1.144 0.000 1.019 127 S HN 0.370 nan 8.310 nan 0.000 0.480 128 F N 3.928 123.613 119.950 -0.442 0.000 2.477 128 F HA 0.549 5.114 4.527 0.063 0.000 0.335 128 F C 0.638 176.155 175.800 -0.472 0.000 1.130 128 F CA -0.738 56.973 58.000 -0.483 0.000 0.948 128 F CB 1.776 40.568 39.000 -0.348 0.000 1.154 128 F HN 0.402 nan 8.300 nan 0.000 0.439 129 R N 3.211 123.396 120.500 -0.525 0.000 2.562 129 R HA 0.644 5.025 4.340 0.067 0.000 0.298 129 R C -1.517 174.557 176.300 -0.377 0.000 0.961 129 R CA -0.800 55.027 56.100 -0.454 0.000 0.881 129 R CB 1.916 31.775 30.300 -0.735 0.000 1.159 129 R HN 0.448 nan 8.270 nan 0.000 0.450 130 F N 0.538 120.429 119.950 -0.099 0.000 2.507 130 F HA 0.383 4.949 4.527 0.065 0.000 0.327 130 F C 0.308 176.087 175.800 -0.034 0.000 1.068 130 F CA -0.622 57.349 58.000 -0.048 0.000 0.965 130 F CB 2.142 41.158 39.000 0.028 0.000 1.192 130 F HN 0.400 nan 8.300 nan 0.000 0.476 131 E N 1.588 121.888 120.200 0.166 0.000 2.274 131 E HA 0.254 4.645 4.350 0.067 0.000 0.269 131 E C -0.968 175.698 176.600 0.111 0.000 0.891 131 E CA -0.607 55.854 56.400 0.101 0.000 0.784 131 E CB 0.700 30.425 29.700 0.042 0.000 1.225 131 E HN 0.667 nan 8.360 nan 0.000 0.412 132 N N 3.115 121.869 118.700 0.089 0.000 2.710 132 N HA -0.242 4.538 4.740 0.067 0.000 0.249 132 N C 0.594 176.152 175.510 0.080 0.000 1.059 132 N CA 1.626 54.711 53.050 0.059 0.000 0.720 132 N CB -1.441 37.070 38.487 0.040 0.000 0.983 132 N HN 0.975 nan 8.380 nan 0.000 0.544 133 G N -2.078 106.819 108.800 0.161 0.000 2.162 133 G HA2 -0.313 3.687 3.960 0.067 0.000 0.260 133 G HA3 -0.313 3.687 3.960 0.067 0.000 0.260 133 G C -0.051 175.091 174.900 0.403 0.000 0.976 133 G CA 0.650 45.898 45.100 0.247 0.000 0.655 133 G HN 0.460 nan 8.290 nan 0.000 0.533 134 L N -0.253 121.156 121.223 0.309 0.000 2.319 134 L HA 0.657 5.037 4.340 0.067 0.000 0.267 134 L C 0.654 177.493 176.870 -0.051 0.000 1.011 134 L CA -1.473 53.468 54.840 0.167 0.000 0.818 134 L CB 1.822 43.940 42.059 0.099 0.000 1.316 134 L HN 0.007 nan 8.230 nan 0.000 0.432 135 I N 1.969 122.289 120.570 -0.418 0.000 2.421 135 I HA -0.006 4.204 4.170 0.067 0.000 0.291 135 I C 0.952 176.819 176.117 -0.417 0.000 1.089 135 I CA 0.132 60.930 61.300 -0.837 0.000 1.354 135 I CB 0.778 37.951 38.000 -1.378 0.000 1.413 135 I HN 0.538 nan 8.210 nan 0.000 0.513 136 K N 5.217 125.435 120.400 -0.304 0.000 2.186 136 K HA 0.104 4.464 4.320 0.067 0.000 0.202 136 K C 0.282 176.821 176.600 -0.101 0.000 1.052 136 K CA 1.227 57.441 56.287 -0.121 0.000 0.965 136 K CB 0.285 32.719 32.500 -0.110 0.000 0.746 136 K HN 0.606 nan 8.250 nan 0.000 0.457 137 E N 0.591 120.640 120.200 -0.251 0.000 2.313 137 E HA 0.076 4.467 4.350 0.067 0.000 0.280 137 E C -1.752 174.596 176.600 -0.420 0.000 0.898 137 E CA -0.502 55.745 56.400 -0.256 0.000 0.803 137 E CB 0.868 30.363 29.700 -0.342 0.000 1.286 137 E HN 0.086 nan 8.360 nan 0.000 0.401 138 Q N 4.258 123.879 119.800 -0.299 0.000 2.282 138 Q HA 0.468 4.848 4.340 0.067 0.000 0.260 138 Q C -1.253 174.415 176.000 -0.553 0.000 0.964 138 Q CA -0.396 55.071 55.803 -0.560 0.000 0.880 138 Q CB 1.353 29.851 28.738 -0.400 0.000 1.286 138 Q HN 0.602 nan 8.270 nan 0.000 0.445 139 R N 2.055 122.113 120.500 -0.737 0.000 2.621 139 R HA 0.348 4.729 4.340 0.067 0.000 0.284 139 R C -0.853 175.094 176.300 -0.588 0.000 0.998 139 R CA -0.638 54.982 56.100 -0.799 0.000 0.895 139 R CB 1.948 31.428 30.300 -1.367 0.000 1.195 139 R HN 0.653 nan 8.270 nan 0.000 0.450 140 E N 2.819 122.741 120.200 -0.464 0.000 2.227 140 E HA 0.468 4.858 4.350 0.067 0.000 0.268 140 E C -1.199 175.156 176.600 -0.408 0.000 0.907 140 E CA -0.745 55.413 56.400 -0.403 0.000 0.786 140 E CB 1.664 31.186 29.700 -0.298 0.000 1.191 140 E HN 0.264 nan 8.360 nan 0.000 0.411 141 F N 2.090 122.078 119.950 0.063 0.000 2.536 141 F HA 0.393 4.958 4.527 0.063 0.000 0.322 141 F C -0.302 175.528 175.800 0.050 0.000 1.144 141 F CA -0.817 57.254 58.000 0.119 0.000 0.924 141 F CB 1.744 40.834 39.000 0.150 0.000 1.181 141 F HN 0.545 nan 8.300 nan 0.000 0.438 142 M N 0.766 120.438 119.600 0.119 0.000 2.948 142 M HA 0.569 5.090 4.480 0.067 0.000 0.278 142 M C -1.377 174.905 176.300 -0.030 0.000 1.293 142 M CA -0.997 54.233 55.300 -0.116 0.000 0.777 142 M CB 0.932 33.222 32.600 -0.517 0.000 1.713 142 M HN 0.213 nan 8.290 nan 0.000 0.444 143 N N 0.468 119.122 118.700 -0.076 0.000 2.439 143 N HA 0.487 5.268 4.740 0.067 0.000 0.249 143 N C -2.348 173.095 175.510 -0.111 0.000 1.003 143 N CA -2.127 50.892 53.050 -0.051 0.000 0.942 143 N CB 1.059 39.527 38.487 -0.033 0.000 1.115 143 N HN 0.411 nan 8.380 nan 0.000 0.505 144 P HA -0.033 nan 4.420 nan 0.000 0.223 144 P C 0.877 177.743 177.300 -0.722 0.000 1.144 144 P CA 0.720 63.583 63.100 -0.394 0.000 0.783 144 P CB 0.243 31.700 31.700 -0.405 0.000 0.771 145 C N -0.542 118.493 119.300 -0.442 0.000 2.422 145 C HA -0.080 4.420 4.460 0.067 0.000 0.279 145 C C 2.487 177.410 174.990 -0.111 0.000 1.305 145 C CA 0.757 59.600 59.018 -0.291 0.000 1.757 145 C CB -1.393 26.340 27.740 -0.011 0.000 1.962 145 C HN 0.303 nan 8.230 nan 0.000 0.499 146 E N 0.338 120.509 120.200 -0.049 0.000 2.204 146 E HA -0.214 4.177 4.350 0.067 0.000 0.194 146 E C 2.055 178.764 176.600 0.181 0.000 0.989 146 E CA 0.912 57.371 56.400 0.098 0.000 0.824 146 E CB -0.433 29.341 29.700 0.124 0.000 0.756 146 E HN 0.744 nan 8.360 nan 0.000 0.477 147 Q N -0.603 119.213 119.800 0.027 0.000 2.123 147 Q HA -0.085 4.296 4.340 0.067 0.000 0.196 147 Q C 1.833 177.779 176.000 -0.091 0.000 0.958 147 Q CA 0.488 56.167 55.803 -0.208 0.000 0.841 147 Q CB 0.029 28.502 28.738 -0.441 0.000 0.915 147 Q HN 0.094 nan 8.270 nan 0.000 0.455 148 F N 1.236 121.142 119.950 -0.074 0.000 2.065 148 F HA -0.223 4.346 4.527 0.071 0.000 0.298 148 F C 2.353 178.119 175.800 -0.057 0.000 1.112 148 F CA 1.392 59.349 58.000 -0.072 0.000 1.212 148 F CB -0.990 38.003 39.000 -0.011 0.000 0.975 148 F HN 0.099 nan 8.300 nan 0.000 0.476 149 R N 0.282 120.909 120.500 0.212 0.000 2.159 149 R HA -0.273 4.107 4.340 0.067 0.000 0.249 149 R C 2.347 178.691 176.300 0.074 0.000 1.136 149 R CA 2.478 58.651 56.100 0.121 0.000 0.951 149 R CB -1.060 29.313 30.300 0.121 0.000 0.876 149 R HN 0.443 nan 8.270 nan 0.000 0.440 150 S N 0.038 115.775 115.700 0.062 0.000 2.515 150 S HA -0.025 4.485 4.470 0.067 0.000 0.231 150 S C 1.623 176.184 174.600 -0.066 0.000 0.987 150 S CA 0.752 58.975 58.200 0.038 0.000 0.936 150 S CB 0.027 63.302 63.200 0.125 0.000 0.766 150 S HN 0.280 nan 8.310 nan 0.000 0.528 151 L N 0.599 121.748 121.223 -0.123 0.000 2.728 151 L HA 0.423 4.803 4.340 0.067 0.000 0.238 151 L C 1.636 178.480 176.870 -0.044 0.000 1.143 151 L CA 0.198 54.912 54.840 -0.210 0.000 0.937 151 L CB -0.060 41.679 42.059 -0.533 0.000 1.225 151 L HN 0.490 nan 8.230 nan 0.000 0.507 152 G N 1.178 109.988 108.800 0.016 0.000 2.168 152 G HA2 -0.305 3.696 3.960 0.067 0.000 0.257 152 G HA3 -0.305 3.696 3.960 0.067 0.000 0.257 152 G C 0.228 175.167 174.900 0.066 0.000 0.997 152 G CA 0.075 45.209 45.100 0.057 0.000 0.708 152 G HN 0.318 nan 8.290 nan 0.000 0.520 153 I N 0.821 121.419 120.570 0.046 0.000 2.395 153 I HA 0.253 4.463 4.170 0.067 0.000 0.289 153 I C 0.861 176.987 176.117 0.015 0.000 1.023 153 I CA -0.442 60.867 61.300 0.015 0.000 1.350 153 I CB 1.132 39.104 38.000 -0.047 0.000 1.409 153 I HN 0.104 nan 8.210 nan 0.000 0.507 154 E N 5.207 125.395 120.200 -0.020 0.000 2.343 154 E HA 0.329 4.720 4.350 0.067 0.000 0.269 154 E C -1.279 175.313 176.600 -0.014 0.000 1.047 154 E CA -0.445 55.956 56.400 0.003 0.000 0.874 154 E CB 1.615 31.313 29.700 -0.004 0.000 1.033 154 E HN 0.271 nan 8.360 nan 0.000 0.409 155 V N 5.861 125.811 119.914 0.060 0.000 2.417 155 V HA 0.305 4.465 4.120 0.067 0.000 0.291 155 V C -1.948 174.192 176.094 0.076 0.000 1.024 155 V CA -1.510 60.865 62.300 0.124 0.000 0.861 155 V CB 1.310 33.256 31.823 0.205 0.000 0.985 155 V HN 0.685 nan 8.190 nan 0.000 0.436 156 P HA 0.326 nan 4.420 nan 0.000 0.274 156 P C -0.620 176.714 177.300 0.056 0.000 1.231 156 P CA -0.434 62.695 63.100 0.047 0.000 0.790 156 P CB 1.060 32.782 31.700 0.038 0.000 0.951 157 E N 0.490 120.714 120.200 0.040 0.000 2.109 157 E HA 0.277 4.668 4.350 0.067 0.000 0.278 157 E C -0.673 175.946 176.600 0.033 0.000 0.954 157 E CA -0.835 55.587 56.400 0.037 0.000 0.779 157 E CB 1.248 30.966 29.700 0.029 0.000 1.093 157 E HN 0.149 nan 8.360 nan 0.000 0.401 158 V N 5.293 125.228 119.914 0.035 0.000 2.508 158 V HA 0.099 4.260 4.120 0.067 0.000 0.281 158 V C 0.218 176.325 176.094 0.022 0.000 1.041 158 V CA -0.020 62.297 62.300 0.028 0.000 1.016 158 V CB 0.462 32.302 31.823 0.029 0.000 0.984 158 V HN 0.585 nan 8.190 nan 0.000 0.478 159 R N 5.292 125.804 120.500 0.019 0.000 2.287 159 R HA 0.589 4.969 4.340 0.067 0.000 0.316 159 R C -0.174 176.134 176.300 0.012 0.000 1.050 159 R CA -0.698 55.411 56.100 0.015 0.000 0.983 159 R CB 0.909 31.218 30.300 0.014 0.000 1.140 159 R HN 0.558 nan 8.270 nan 0.000 0.528 160 R N 0.000 120.507 120.500 0.011 0.000 2.786 160 R HA 0.000 4.380 4.340 0.067 0.000 0.208 160 R CA 0.000 56.105 56.100 0.009 0.000 0.921 160 R CB 0.000 30.305 30.300 0.008 0.000 0.687 160 R HN 0.000 nan 8.270 nan 0.000 0.535