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 2o6b_1_B DATA FIRST_RESID 5 DATA SEQUENCE PRPLREQYLH FQPISTRWHD NDIYGHVNNV TYYAFFDTAV NTYLIERGGL DATA SEQUENCE DIQGGEVIGL VVSSSCDYFA PVAFPQRIEM GLRVARLGNS SVQYELALFL DATA SEQUENCE EGQREACAAG RFVHVFVERR SSRPVAIPQE LRDALAALQS 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.143 177.300 -0.261 0.000 1.155 5 P CA 0.000 63.015 63.100 -0.141 0.000 0.800 5 P CB 0.000 31.644 31.700 -0.094 0.000 0.726 6 R N 2.007 122.331 120.500 -0.293 0.000 2.265 6 R HA 0.555 4.895 4.340 -0.000 0.000 0.328 6 R C -2.324 173.903 176.300 -0.121 0.000 0.969 6 R CA -1.567 54.272 56.100 -0.436 0.000 0.832 6 R CB 1.010 31.051 30.300 -0.431 0.000 1.139 6 R HN 0.067 nan 8.270 nan 0.000 0.457 7 P HA -0.053 nan 4.420 nan 0.000 0.270 7 P C -1.019 176.491 177.300 0.350 0.000 1.216 7 P CA 0.212 63.443 63.100 0.219 0.000 0.788 7 P CB 0.549 32.467 31.700 0.362 0.000 0.883 8 L N 0.353 121.828 121.223 0.419 0.000 2.409 8 L HA 0.445 4.785 4.340 -0.000 0.000 0.262 8 L C 1.694 178.750 176.870 0.309 0.000 0.992 8 L CA -0.694 54.353 54.840 0.344 0.000 0.817 8 L CB 1.784 43.933 42.059 0.150 0.000 1.350 8 L HN 0.229 nan 8.230 nan 0.000 0.411 9 R N 1.279 121.744 120.500 -0.059 0.000 2.096 9 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 9 R C 1.675 178.048 176.300 0.121 0.000 1.139 9 R CA 2.113 58.000 56.100 -0.354 0.000 0.952 9 R CB 0.038 30.031 30.300 -0.511 0.000 0.854 9 R HN 0.792 nan 8.270 nan 0.000 0.436 10 E N 0.750 120.988 120.200 0.063 0.000 2.515 10 E HA -0.196 4.153 4.350 -0.000 0.000 0.201 10 E C 0.751 177.395 176.600 0.074 0.000 1.071 10 E CA 1.070 57.515 56.400 0.075 0.000 0.880 10 E CB -0.026 29.682 29.700 0.014 0.000 0.828 10 E HN 0.570 nan 8.360 nan 0.000 0.540 11 Q N -0.398 119.441 119.800 0.065 0.000 2.403 11 Q HA 0.094 4.434 4.340 -0.000 0.000 0.203 11 Q C -0.516 175.283 176.000 -0.336 0.000 0.932 11 Q CA 0.229 55.942 55.803 -0.151 0.000 0.945 11 Q CB 0.182 28.759 28.738 -0.269 0.000 1.045 11 Q HN 0.294 nan 8.270 nan 0.000 0.511 12 Y N -1.117 119.227 120.300 0.074 0.000 2.446 12 Y HA 0.161 4.711 4.550 -0.000 0.000 0.345 12 Y C 0.446 176.357 175.900 0.018 0.000 0.984 12 Y CA -0.723 57.365 58.100 -0.020 0.000 1.058 12 Y CB 1.408 39.772 38.460 -0.160 0.000 1.220 12 Y HN -0.157 nan 8.280 nan 0.000 0.455 13 L N 0.676 121.967 121.223 0.112 0.000 2.249 13 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 13 L C 0.148 177.132 176.870 0.190 0.000 1.090 13 L CA 0.872 55.790 54.840 0.131 0.000 0.802 13 L CB -0.196 41.900 42.059 0.063 0.000 0.947 13 L HN 0.601 nan 8.230 nan 0.000 0.453 14 H N -1.526 117.481 119.070 -0.105 0.000 2.679 14 H HA 0.545 5.101 4.556 -0.000 0.000 0.367 14 H C -1.581 173.609 175.328 -0.231 0.000 1.162 14 H CA -1.245 54.772 56.048 -0.051 0.000 1.181 14 H CB 1.159 30.806 29.762 -0.192 0.000 1.693 14 H HN -0.183 nan 8.280 nan 0.000 0.538 15 F N 2.878 122.449 119.950 -0.631 0.000 2.577 15 F HA 0.275 4.801 4.527 -0.000 0.000 0.344 15 F C -0.459 175.112 175.800 -0.382 0.000 1.145 15 F CA -0.778 57.002 58.000 -0.366 0.000 0.996 15 F CB 1.729 40.618 39.000 -0.185 0.000 1.248 15 F HN 0.354 nan 8.300 nan 0.000 0.447 16 Q N 4.995 124.728 119.800 -0.111 0.000 2.274 16 Q HA 0.363 4.703 4.340 -0.000 0.000 0.256 16 Q C -2.532 173.486 176.000 0.030 0.000 0.927 16 Q CA -1.867 53.934 55.803 -0.004 0.000 0.939 16 Q CB 1.940 30.712 28.738 0.057 0.000 1.201 16 Q HN 0.205 nan 8.270 nan 0.000 0.426 17 P HA 0.455 nan 4.420 nan 0.000 0.294 17 P C -0.608 176.694 177.300 0.003 0.000 1.294 17 P CA -0.356 62.753 63.100 0.016 0.000 0.827 17 P CB 1.078 32.792 31.700 0.024 0.000 0.992 18 I N 1.272 121.812 120.570 -0.050 0.000 2.533 18 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 18 I C 0.317 176.426 176.117 -0.014 0.000 1.056 18 I CA -0.835 60.446 61.300 -0.033 0.000 1.057 18 I CB 2.170 40.112 38.000 -0.097 0.000 1.240 18 I HN 0.270 nan 8.210 nan 0.000 0.423 19 S N 2.997 118.736 115.700 0.065 0.000 2.528 19 S HA 0.323 4.793 4.470 -0.000 0.000 0.277 19 S C 0.301 175.004 174.600 0.172 0.000 1.297 19 S CA -0.655 57.608 58.200 0.104 0.000 1.052 19 S CB 0.843 64.113 63.200 0.116 0.000 0.917 19 S HN 0.729 nan 8.310 nan 0.000 0.492 20 T N 1.358 116.040 114.554 0.213 0.000 2.788 20 T HA 0.510 4.860 4.350 -0.000 0.000 0.287 20 T C -0.058 174.866 174.700 0.374 0.000 1.007 20 T CA -0.803 61.492 62.100 0.325 0.000 1.005 20 T CB 0.301 69.381 68.868 0.353 0.000 1.012 20 T HN 0.796 nan 8.240 nan 0.000 0.530 21 R N -0.285 120.337 120.500 0.204 0.000 2.795 21 R HA 0.251 4.591 4.340 -0.000 0.000 0.275 21 R C 0.813 176.816 176.300 -0.495 0.000 0.981 21 R CA -1.031 55.032 56.100 -0.061 0.000 0.917 21 R CB 1.434 31.725 30.300 -0.014 0.000 1.202 21 R HN 0.920 nan 8.270 nan 0.000 0.469 22 W N 3.415 124.205 121.300 -0.849 0.000 2.333 22 W HA -0.200 4.460 4.660 -0.001 0.000 0.316 22 W C 0.720 176.966 176.519 -0.455 0.000 1.215 22 W CA 1.740 58.406 57.345 -1.131 0.000 1.278 22 W CB -0.009 29.069 29.460 -0.637 0.000 1.154 22 W HN 0.673 nan 8.180 nan 0.000 0.486 23 H N 0.884 119.743 119.070 -0.352 0.000 2.645 23 H HA -0.010 4.546 4.556 -0.001 0.000 0.300 23 H C 0.862 176.013 175.328 -0.295 0.000 1.065 23 H CA 0.054 55.899 56.048 -0.339 0.000 1.173 23 H CB -0.074 29.644 29.762 -0.073 0.000 1.383 23 H HN 0.059 nan 8.280 nan 0.000 0.566 24 D N -0.048 120.171 120.400 -0.302 0.000 2.120 24 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 24 D C 0.381 176.525 176.300 -0.260 0.000 0.972 24 D CA 0.490 54.325 54.000 -0.275 0.000 0.837 24 D CB -0.015 40.701 40.800 -0.141 0.000 0.989 24 D HN 0.370 nan 8.370 nan 0.000 0.469 25 N N 2.836 121.392 118.700 -0.241 0.000 2.412 25 N HA -0.026 4.714 4.740 -0.000 0.000 0.258 25 N C 0.205 175.579 175.510 -0.226 0.000 1.236 25 N CA 0.383 53.310 53.050 -0.204 0.000 0.882 25 N CB 0.764 39.103 38.487 -0.246 0.000 1.066 25 N HN 0.289 nan 8.380 nan 0.000 0.465 26 D N 0.625 120.916 120.400 -0.183 0.000 2.511 26 D HA 0.063 4.703 4.640 -0.000 0.000 0.276 26 D C 1.419 177.590 176.300 -0.216 0.000 1.220 26 D CA -0.635 53.244 54.000 -0.200 0.000 1.077 26 D CB 0.407 41.080 40.800 -0.212 0.000 1.126 26 D HN 0.412 nan 8.370 nan 0.000 0.583 27 I N -1.047 119.343 120.570 -0.300 0.000 2.248 27 I HA -0.272 3.897 4.170 -0.000 0.000 0.248 27 I C 0.563 176.518 176.117 -0.270 0.000 1.107 27 I CA 1.126 62.234 61.300 -0.321 0.000 1.373 27 I CB -0.160 37.596 38.000 -0.406 0.000 1.055 27 I HN 0.238 nan 8.210 nan 0.000 0.418 28 Y N 1.985 122.246 120.300 -0.065 0.000 3.007 28 Y HA 0.402 4.951 4.550 -0.000 0.000 0.390 28 Y C 1.604 177.400 175.900 -0.174 0.000 1.065 28 Y CA -0.520 57.533 58.100 -0.079 0.000 1.845 28 Y CB -0.988 37.454 38.460 -0.029 0.000 1.828 28 Y HN 0.304 nan 8.280 nan 0.000 0.458 29 G N -0.451 108.275 108.800 -0.123 0.000 2.205 29 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.269 29 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.269 29 G C 0.122 174.758 174.900 -0.441 0.000 0.977 29 G CA 0.663 45.585 45.100 -0.297 0.000 0.652 29 G HN 0.508 nan 8.290 nan 0.000 0.539 30 H N -1.254 117.823 119.070 0.012 0.000 2.865 30 H HA 0.476 5.031 4.556 -0.000 0.000 0.372 30 H C 0.214 175.528 175.328 -0.023 0.000 1.173 30 H CA -0.626 55.430 56.048 0.014 0.000 1.147 30 H CB 1.639 31.432 29.762 0.051 0.000 1.805 30 H HN 0.086 nan 8.280 nan 0.000 0.553 31 V N 2.616 122.610 119.914 0.132 0.000 2.583 31 V HA -0.160 3.960 4.120 -0.000 0.000 0.302 31 V C 1.270 177.349 176.094 -0.025 0.000 1.033 31 V CA 0.455 62.743 62.300 -0.020 0.000 1.194 31 V CB -0.656 31.111 31.823 -0.093 0.000 0.879 31 V HN 0.651 nan 8.190 nan 0.000 0.482 32 N N 4.060 122.689 118.700 -0.119 0.000 2.407 32 N HA -0.064 4.676 4.740 -0.000 0.000 0.250 32 N C 1.303 176.782 175.510 -0.051 0.000 1.236 32 N CA 0.443 53.426 53.050 -0.110 0.000 0.879 32 N CB 0.490 38.868 38.487 -0.181 0.000 1.088 32 N HN 0.890 nan 8.380 nan 0.000 0.450 33 N N 2.158 120.812 118.700 -0.077 0.000 2.289 33 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 33 N C 1.308 176.885 175.510 0.111 0.000 1.016 33 N CA 0.986 53.958 53.050 -0.129 0.000 0.872 33 N CB -0.036 38.103 38.487 -0.580 0.000 0.973 33 N HN 0.255 nan 8.380 nan 0.000 0.433 34 V N 0.327 120.260 119.914 0.031 0.000 2.407 34 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 34 V C 2.165 178.238 176.094 -0.035 0.000 1.055 34 V CA 2.078 64.422 62.300 0.072 0.000 1.049 34 V CB -1.112 30.682 31.823 -0.048 0.000 0.662 34 V HN 0.484 nan 8.190 nan 0.000 0.455 35 T N -0.761 113.656 114.554 -0.228 0.000 2.881 35 T HA -0.196 4.154 4.350 -0.000 0.000 0.270 35 T C 1.671 175.926 174.700 -0.740 0.000 1.068 35 T CA 1.551 63.321 62.100 -0.551 0.000 1.131 35 T CB -0.382 68.059 68.868 -0.711 0.000 0.871 35 T HN 0.517 nan 8.240 nan 0.000 0.479 36 Y N 0.112 120.126 120.300 -0.475 0.000 2.165 36 Y HA -0.144 4.406 4.550 -0.001 0.000 0.286 36 Y C 2.151 177.450 175.900 -1.001 0.000 1.155 36 Y CA 1.095 58.857 58.100 -0.563 0.000 1.164 36 Y CB -0.780 37.355 38.460 -0.542 0.000 0.978 36 Y HN 0.290 nan 8.280 nan 0.000 0.513 37 Y N -0.824 119.116 120.300 -0.600 0.000 2.165 37 Y HA -0.315 4.234 4.550 -0.000 0.000 0.286 37 Y C 2.564 178.216 175.900 -0.412 0.000 1.155 37 Y CA 0.961 58.687 58.100 -0.624 0.000 1.164 37 Y CB -0.773 37.472 38.460 -0.358 0.000 0.978 37 Y HN 0.119 nan 8.280 nan 0.000 0.513 38 A N 0.000 122.685 122.820 -0.226 0.000 1.902 38 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 38 A C 1.871 179.411 177.584 -0.073 0.000 1.181 38 A CA 1.574 53.492 52.037 -0.198 0.000 0.623 38 A CB -1.149 17.672 19.000 -0.298 0.000 0.818 38 A HN 0.414 nan 8.150 nan 0.000 0.443 39 F N -0.763 119.109 119.950 -0.130 0.000 2.202 39 F HA -0.112 4.415 4.527 -0.000 0.000 0.301 39 F C 1.993 177.881 175.800 0.147 0.000 1.082 39 F CA 0.262 58.242 58.000 -0.034 0.000 1.313 39 F CB -0.973 37.976 39.000 -0.085 0.000 1.024 39 F HN 0.190 nan 8.300 nan 0.000 0.495 40 F N 1.151 121.173 119.950 0.121 0.000 2.009 40 F HA -0.161 4.366 4.527 -0.000 0.000 0.293 40 F C 2.528 178.349 175.800 0.034 0.000 1.156 40 F CA 1.464 59.493 58.000 0.049 0.000 1.168 40 F CB -1.587 37.368 39.000 -0.076 0.000 0.981 40 F HN 0.068 nan 8.300 nan 0.000 0.475 41 D N -1.179 119.274 120.400 0.089 0.000 2.309 41 D HA -0.115 4.524 4.640 -0.000 0.000 0.212 41 D C 1.730 178.119 176.300 0.149 0.000 0.968 41 D CA 1.188 55.238 54.000 0.083 0.000 0.882 41 D CB -1.443 39.314 40.800 -0.072 0.000 0.918 41 D HN 0.201 nan 8.370 nan 0.000 0.503 42 T N 0.713 115.358 114.554 0.152 0.000 2.588 42 T HA -0.095 4.255 4.350 -0.000 0.000 0.261 42 T C 2.174 176.987 174.700 0.188 0.000 1.069 42 T CA 2.196 64.394 62.100 0.163 0.000 1.172 42 T CB -0.758 68.220 68.868 0.183 0.000 0.863 42 T HN 0.365 nan 8.240 nan 0.000 0.408 43 A N 0.885 123.829 122.820 0.208 0.000 1.929 43 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 43 A C 2.557 180.266 177.584 0.207 0.000 1.211 43 A CA 2.220 54.373 52.037 0.193 0.000 0.657 43 A CB -1.321 17.778 19.000 0.165 0.000 0.827 43 A HN 0.360 nan 8.150 nan 0.000 0.462 44 V N 0.508 120.532 119.914 0.182 0.000 2.232 44 V HA -0.229 3.891 4.120 -0.000 0.000 0.239 44 V C 2.260 178.498 176.094 0.240 0.000 1.040 44 V CA 2.007 64.387 62.300 0.134 0.000 0.996 44 V CB -0.980 30.826 31.823 -0.028 0.000 0.638 44 V HN 0.586 nan 8.190 nan 0.000 0.453 45 N N 0.316 119.155 118.700 0.232 0.000 2.192 45 N HA -0.171 4.568 4.740 -0.000 0.000 0.188 45 N C 1.794 177.412 175.510 0.181 0.000 1.013 45 N CA 2.020 55.198 53.050 0.214 0.000 0.863 45 N CB -0.632 37.967 38.487 0.187 0.000 0.990 45 N HN 0.535 nan 8.380 nan 0.000 0.430 46 T N 0.343 115.012 114.554 0.192 0.000 2.708 46 T HA -0.172 4.177 4.350 -0.000 0.000 0.266 46 T C 1.728 176.540 174.700 0.186 0.000 1.037 46 T CA 1.120 63.326 62.100 0.176 0.000 1.146 46 T CB -0.535 68.447 68.868 0.191 0.000 0.865 46 T HN 0.336 nan 8.240 nan 0.000 0.435 47 Y N 2.170 122.539 120.300 0.115 0.000 2.089 47 Y HA -0.101 4.449 4.550 -0.000 0.000 0.282 47 Y C 2.106 178.031 175.900 0.042 0.000 1.139 47 Y CA 1.136 59.261 58.100 0.041 0.000 1.123 47 Y CB -0.663 37.787 38.460 -0.016 0.000 0.980 47 Y HN 0.070 nan 8.280 nan 0.000 0.493 48 L N -0.286 121.012 121.223 0.125 0.000 2.064 48 L HA -0.310 4.030 4.340 -0.000 0.000 0.216 48 L C 2.435 179.293 176.870 -0.021 0.000 1.077 48 L CA 1.865 56.739 54.840 0.056 0.000 0.766 48 L CB -0.812 41.372 42.059 0.209 0.000 0.890 48 L HN 0.337 nan 8.230 nan 0.000 0.435 49 I N -0.268 120.312 120.570 0.017 0.000 2.202 49 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 49 I C 2.339 178.432 176.117 -0.040 0.000 1.091 49 I CA 1.543 62.847 61.300 0.008 0.000 1.368 49 I CB -0.131 37.893 38.000 0.040 0.000 1.058 49 I HN 0.205 nan 8.210 nan 0.000 0.410 50 E N -0.279 119.880 120.200 -0.069 0.000 2.481 50 E HA 0.005 4.354 4.350 -0.000 0.000 0.195 50 E C 1.423 177.928 176.600 -0.159 0.000 1.047 50 E CA 0.288 56.640 56.400 -0.081 0.000 0.867 50 E CB 0.333 30.011 29.700 -0.038 0.000 0.858 50 E HN 0.350 nan 8.360 nan 0.000 0.513 51 R N -1.514 118.824 120.500 -0.270 0.000 2.676 51 R HA 0.117 4.457 4.340 -0.000 0.000 0.241 51 R C 1.757 177.900 176.300 -0.262 0.000 0.964 51 R CA 0.674 56.569 56.100 -0.340 0.000 1.054 51 R CB 0.253 30.140 30.300 -0.689 0.000 1.603 51 R HN 0.107 nan 8.270 nan 0.000 0.577 52 G N -0.142 108.525 108.800 -0.222 0.000 2.744 52 G HA2 0.254 4.213 3.960 -0.000 0.000 0.211 52 G HA3 0.254 4.213 3.960 -0.000 0.000 0.211 52 G C 1.020 175.867 174.900 -0.090 0.000 1.146 52 G CA 0.815 45.837 45.100 -0.131 0.000 0.787 52 G HN 0.433 nan 8.290 nan 0.000 0.534 53 G N 0.047 108.798 108.800 -0.080 0.000 2.358 53 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.224 53 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.224 53 G C 0.670 175.555 174.900 -0.025 0.000 1.073 53 G CA 0.216 45.286 45.100 -0.050 0.000 0.635 53 G HN 1.209 nan 8.290 nan 0.000 0.509 54 L N 0.985 122.200 121.223 -0.014 0.000 2.559 54 L HA 0.437 4.777 4.340 -0.000 0.000 0.274 54 L C 0.749 177.631 176.870 0.019 0.000 1.205 54 L CA 1.582 56.430 54.840 0.014 0.000 0.907 54 L CB -0.215 41.870 42.059 0.042 0.000 1.153 54 L HN 1.922 nan 8.230 nan 0.000 0.490 55 D N 3.062 123.474 120.400 0.020 0.000 2.922 55 D HA -0.186 4.454 4.640 -0.000 0.000 0.252 55 D C 0.433 176.751 176.300 0.030 0.000 1.070 55 D CA 0.903 54.915 54.000 0.020 0.000 0.813 55 D CB -2.168 38.639 40.800 0.011 0.000 1.046 55 D HN 1.034 nan 8.370 nan 0.000 0.429 56 I N -4.696 115.895 120.570 0.034 0.000 2.867 56 I HA -0.028 4.141 4.170 -0.000 0.000 0.265 56 I C 2.330 178.466 176.117 0.032 0.000 1.162 56 I CA 0.488 61.812 61.300 0.039 0.000 1.471 56 I CB -0.133 37.895 38.000 0.047 0.000 1.123 56 I HN 0.401 nan 8.210 nan 0.000 0.440 57 Q N 2.294 122.110 119.800 0.027 0.000 1.927 57 Q HA -0.008 4.331 4.340 -0.000 0.000 0.210 57 Q C 1.732 177.744 176.000 0.020 0.000 1.001 57 Q CA 2.266 58.082 55.803 0.022 0.000 0.862 57 Q CB -0.747 28.003 28.738 0.020 0.000 0.934 57 Q HN 0.788 nan 8.270 nan 0.000 0.420 58 G N -0.486 108.324 108.800 0.018 0.000 2.936 58 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.237 58 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.237 58 G C 0.262 175.173 174.900 0.018 0.000 1.403 58 G CA 0.022 45.133 45.100 0.017 0.000 1.011 58 G HN 0.720 nan 8.290 nan 0.000 0.568 59 G N 0.894 109.707 108.800 0.023 0.000 2.187 59 G HA2 0.477 4.437 3.960 -0.000 0.000 0.239 59 G HA3 0.477 4.437 3.960 -0.000 0.000 0.239 59 G C 0.985 175.901 174.900 0.027 0.000 1.200 59 G CA 1.586 46.701 45.100 0.025 0.000 0.888 59 G HN 1.874 nan 8.290 nan 0.000 0.482 60 E N 1.339 121.553 120.200 0.023 0.000 2.274 60 E HA 0.146 4.495 4.350 -0.000 0.000 0.194 60 E C 1.251 177.873 176.600 0.036 0.000 0.996 60 E CA 0.870 57.285 56.400 0.025 0.000 0.840 60 E CB 0.172 29.883 29.700 0.018 0.000 0.772 60 E HN 0.668 nan 8.360 nan 0.000 0.491 61 V N 1.293 121.233 119.914 0.044 0.000 2.398 61 V HA 0.614 4.733 4.120 -0.000 0.000 0.286 61 V C -0.495 175.660 176.094 0.102 0.000 1.026 61 V CA -0.537 61.808 62.300 0.075 0.000 0.868 61 V CB 1.225 33.087 31.823 0.065 0.000 0.982 61 V HN 0.549 nan 8.190 nan 0.000 0.443 62 I N 3.971 124.612 120.570 0.118 0.000 2.730 62 I HA 0.905 5.075 4.170 -0.000 0.000 0.298 62 I C 0.145 176.271 176.117 0.016 0.000 1.089 62 I CA -0.782 60.568 61.300 0.084 0.000 1.041 62 I CB 2.240 40.264 38.000 0.040 0.000 1.235 62 I HN 0.646 nan 8.210 nan 0.000 0.423 63 G N 5.329 114.018 108.800 -0.184 0.000 2.425 63 G HA2 0.663 4.623 3.960 -0.000 0.000 0.302 63 G HA3 0.663 4.623 3.960 -0.000 0.000 0.302 63 G C -0.910 173.854 174.900 -0.227 0.000 1.159 63 G CA -0.736 43.951 45.100 -0.688 0.000 0.865 63 G HN 0.620 nan 8.290 nan 0.000 0.515 64 L N 0.653 121.845 121.223 -0.052 0.000 2.354 64 L HA 0.459 4.798 4.340 -0.000 0.000 0.264 64 L C -0.560 176.456 176.870 0.242 0.000 1.008 64 L CA -1.222 53.688 54.840 0.117 0.000 0.819 64 L CB 2.571 44.654 42.059 0.041 0.000 1.339 64 L HN 0.186 nan 8.230 nan 0.000 0.420 65 V N 2.569 122.587 119.914 0.175 0.000 2.333 65 V HA 0.108 4.228 4.120 -0.000 0.000 0.274 65 V C 0.798 176.952 176.094 0.099 0.000 1.028 65 V CA -0.282 62.116 62.300 0.162 0.000 0.851 65 V CB 1.438 33.319 31.823 0.098 0.000 1.000 65 V HN 0.676 nan 8.190 nan 0.000 0.456 66 V N 2.120 122.098 119.914 0.107 0.000 3.263 66 V HA 0.361 4.481 4.120 -0.000 0.000 0.248 66 V C 0.709 176.841 176.094 0.062 0.000 1.145 66 V CA 0.921 63.261 62.300 0.067 0.000 1.107 66 V CB 0.466 32.324 31.823 0.058 0.000 0.797 66 V HN 0.799 nan 8.190 nan 0.000 0.467 67 S N 0.306 116.066 115.700 0.099 0.000 2.550 67 S HA 0.807 5.277 4.470 -0.000 0.000 0.270 67 S C -0.668 174.036 174.600 0.173 0.000 1.145 67 S CA 0.256 58.513 58.200 0.095 0.000 0.852 67 S CB 2.054 65.304 63.200 0.082 0.000 1.119 67 S HN 1.604 nan 8.310 nan 0.000 0.465 68 S N 0.500 116.287 115.700 0.146 0.000 2.625 68 S HA 0.947 5.416 4.470 -0.000 0.000 0.271 68 S C -0.826 173.930 174.600 0.259 0.000 1.161 68 S CA -0.204 58.161 58.200 0.275 0.000 0.820 68 S CB 1.084 64.453 63.200 0.281 0.000 1.137 68 S HN 2.272 nan 8.310 nan 0.000 0.470 69 S N -0.882 115.061 115.700 0.405 0.000 2.587 69 S HA 0.814 5.283 4.470 -0.000 0.000 0.269 69 S C -1.152 173.619 174.600 0.286 0.000 1.154 69 S CA -0.739 57.672 58.200 0.352 0.000 0.824 69 S CB 1.004 64.310 63.200 0.177 0.000 1.118 69 S HN 1.988 nan 8.310 nan 0.000 0.462 70 C N 0.849 120.193 119.300 0.073 0.000 3.082 70 C HA 0.770 5.230 4.460 -0.000 0.000 0.324 70 C C -2.109 172.526 174.990 -0.592 0.000 1.210 70 C CA -0.258 58.569 59.018 -0.317 0.000 1.366 70 C CB 0.669 27.955 27.740 -0.755 0.000 1.756 70 C HN 1.058 nan 8.230 nan 0.000 0.485 71 D N 2.493 122.456 120.400 -0.728 0.000 2.505 71 D HA 0.546 5.186 4.640 -0.000 0.000 0.249 71 D C -1.469 174.037 176.300 -1.324 0.000 1.082 71 D CA -0.028 53.504 54.000 -0.781 0.000 0.839 71 D CB 1.085 41.703 40.800 -0.304 0.000 1.317 71 D HN 0.533 nan 8.370 nan 0.000 0.497 72 Y N 1.674 121.555 120.300 -0.699 0.000 2.328 72 Y HA 0.357 4.907 4.550 -0.000 0.000 0.337 72 Y C 0.159 175.745 175.900 -0.524 0.000 1.008 72 Y CA -0.777 56.873 58.100 -0.750 0.000 1.129 72 Y CB 0.589 38.749 38.460 -0.500 0.000 1.185 72 Y HN 0.419 nan 8.280 nan 0.000 0.476 73 F N 0.491 120.427 119.950 -0.024 0.000 2.537 73 F HA 0.564 5.091 4.527 -0.000 0.000 0.277 73 F C 0.899 176.689 175.800 -0.015 0.000 1.013 73 F CA -0.397 57.590 58.000 -0.021 0.000 1.332 73 F CB -0.233 38.745 39.000 -0.037 0.000 1.108 73 F HN 0.451 nan 8.300 nan 0.000 0.679 74 A N 0.265 123.172 122.820 0.146 0.000 2.498 74 A HA 0.787 5.107 4.320 -0.000 0.000 0.298 74 A C -2.807 174.783 177.584 0.010 0.000 1.075 74 A CA -1.513 50.563 52.037 0.065 0.000 0.714 74 A CB 0.898 19.947 19.000 0.082 0.000 1.299 74 A HN -0.094 nan 8.150 nan 0.000 0.407 75 P HA 0.671 nan 4.420 nan 0.000 0.282 75 P C -0.992 176.239 177.300 -0.114 0.000 1.259 75 P CA -0.529 62.457 63.100 -0.191 0.000 0.826 75 P CB 1.409 32.712 31.700 -0.662 0.000 1.064 76 V N -0.090 119.821 119.914 -0.006 0.000 3.049 76 V HA 0.828 4.947 4.120 -0.000 0.000 0.309 76 V C -0.644 175.546 176.094 0.159 0.000 1.148 76 V CA -0.808 61.541 62.300 0.082 0.000 0.990 76 V CB 2.029 33.919 31.823 0.112 0.000 1.039 76 V HN 0.797 nan 8.190 nan 0.000 0.430 77 A N 2.249 125.166 122.820 0.161 0.000 2.486 77 A HA 0.811 5.131 4.320 -0.000 0.000 0.300 77 A C -1.067 176.591 177.584 0.123 0.000 1.048 77 A CA -0.584 51.561 52.037 0.180 0.000 0.696 77 A CB 1.272 20.405 19.000 0.222 0.000 1.278 77 A HN 1.068 nan 8.150 nan 0.000 0.405 78 F N 4.678 124.628 119.950 0.001 0.000 2.608 78 F HA 0.390 4.917 4.527 -0.000 0.000 0.380 78 F C -1.256 174.557 175.800 0.023 0.000 1.083 78 F CA -0.831 57.173 58.000 0.008 0.000 1.266 78 F CB 0.995 39.979 39.000 -0.026 0.000 1.076 78 F HN 0.376 nan 8.300 nan 0.000 0.574 79 P HA 0.038 nan 4.420 nan 0.000 0.266 79 P C -0.666 176.454 177.300 -0.300 0.000 1.381 79 P CA 0.136 62.621 63.100 -1.025 0.000 0.940 79 P CB 0.170 31.261 31.700 -1.014 0.000 1.435 80 Q N 0.699 120.417 119.800 -0.136 0.000 2.540 80 Q HA 0.073 4.412 4.340 -0.000 0.000 0.256 80 Q C 0.348 176.334 176.000 -0.022 0.000 1.084 80 Q CA 0.303 56.074 55.803 -0.053 0.000 0.956 80 Q CB 0.645 29.379 28.738 -0.007 0.000 1.303 80 Q HN 0.042 nan 8.270 nan 0.000 0.509 81 R N 1.205 121.696 120.500 -0.015 0.000 2.825 81 R HA 0.307 4.647 4.340 -0.000 0.000 0.261 81 R C -0.025 176.264 176.300 -0.018 0.000 1.341 81 R CA -0.220 55.874 56.100 -0.011 0.000 1.353 81 R CB -0.667 29.630 30.300 -0.005 0.000 1.191 81 R HN 0.554 nan 8.270 nan 0.000 0.590 82 I N 1.075 121.608 120.570 -0.061 0.000 3.060 82 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 82 I C 0.277 176.328 176.117 -0.110 0.000 1.190 82 I CA 0.077 61.310 61.300 -0.112 0.000 1.363 82 I CB 0.681 38.509 38.000 -0.286 0.000 1.396 82 I HN 0.780 nan 8.210 nan 0.000 0.607 83 E N 4.270 124.437 120.200 -0.056 0.000 2.378 83 E HA 0.501 4.850 4.350 -0.000 0.000 0.283 83 E C -2.135 174.521 176.600 0.093 0.000 0.979 83 E CA -0.722 55.688 56.400 0.017 0.000 0.795 83 E CB 1.525 31.283 29.700 0.095 0.000 1.221 83 E HN 0.694 nan 8.360 nan 0.000 0.428 84 M N 2.766 122.395 119.600 0.048 0.000 2.114 84 M HA 0.380 4.860 4.480 -0.000 0.000 0.332 84 M C 0.204 176.405 176.300 -0.166 0.000 1.014 84 M CA -0.382 54.905 55.300 -0.022 0.000 0.956 84 M CB 1.133 33.716 32.600 -0.028 0.000 1.551 84 M HN 0.721 nan 8.290 nan 0.000 0.427 85 G N 3.006 111.633 108.800 -0.288 0.000 2.476 85 G HA2 0.549 4.509 3.960 -0.000 0.000 0.269 85 G HA3 0.549 4.509 3.960 -0.000 0.000 0.269 85 G C -1.388 173.166 174.900 -0.577 0.000 1.195 85 G CA -0.274 44.368 45.100 -0.763 0.000 0.843 85 G HN 0.582 nan 8.290 nan 0.000 0.545 86 L N 0.983 121.970 121.223 -0.393 0.000 2.543 86 L HA 0.767 5.107 4.340 -0.000 0.000 0.265 86 L C -0.556 176.340 176.870 0.044 0.000 0.945 86 L CA -0.844 53.929 54.840 -0.112 0.000 0.869 86 L CB 1.954 43.951 42.059 -0.102 0.000 1.294 86 L HN 0.771 nan 8.230 nan 0.000 0.405 87 R N 4.114 124.694 120.500 0.135 0.000 2.594 87 R HA 0.687 5.026 4.340 -0.000 0.000 0.265 87 R C -1.969 174.348 176.300 0.027 0.000 1.070 87 R CA -0.666 55.471 56.100 0.062 0.000 0.909 87 R CB 1.956 32.274 30.300 0.030 0.000 1.243 87 R HN 0.443 nan 8.270 nan 0.000 0.455 88 V N 3.920 123.814 119.914 -0.033 0.000 2.530 88 V HA 0.422 4.542 4.120 -0.000 0.000 0.282 88 V C 1.064 177.102 176.094 -0.092 0.000 1.048 88 V CA 0.348 62.591 62.300 -0.095 0.000 0.997 88 V CB 0.710 32.461 31.823 -0.120 0.000 0.987 88 V HN 0.995 nan 8.190 nan 0.000 0.477 89 A N 5.737 128.493 122.820 -0.107 0.000 3.802 89 A HA 0.351 4.671 4.320 -0.000 0.000 0.184 89 A C 1.174 178.707 177.584 -0.086 0.000 1.893 89 A CA -0.002 51.984 52.037 -0.084 0.000 1.357 89 A CB -0.210 18.749 19.000 -0.068 0.000 1.178 89 A HN 0.720 nan 8.150 nan 0.000 0.371 90 R N -1.165 119.287 120.500 -0.080 0.000 2.944 90 R HA 0.264 4.604 4.340 -0.000 0.000 0.279 90 R C -1.537 174.707 176.300 -0.093 0.000 1.048 90 R CA 0.319 56.377 56.100 -0.071 0.000 1.196 90 R CB 0.162 30.430 30.300 -0.052 0.000 1.134 90 R HN 0.658 nan 8.270 nan 0.000 0.525 91 L N 1.530 122.713 121.223 -0.067 0.000 3.007 91 L HA 0.267 4.607 4.340 -0.000 0.000 0.237 91 L C -0.371 176.480 176.870 -0.032 0.000 0.965 91 L CA 0.211 55.014 54.840 -0.062 0.000 1.116 91 L CB 0.763 42.779 42.059 -0.072 0.000 1.491 91 L HN 0.774 nan 8.230 nan 0.000 0.565 92 G N 2.707 111.499 108.800 -0.013 0.000 2.608 92 G HA2 0.134 4.094 3.960 -0.000 0.000 0.212 92 G HA3 0.134 4.094 3.960 -0.000 0.000 0.212 92 G C 0.578 175.480 174.900 0.003 0.000 1.572 92 G CA 0.463 45.564 45.100 0.001 0.000 1.064 92 G HN 0.835 nan 8.290 nan 0.000 0.556 93 N N -2.225 116.484 118.700 0.015 0.000 2.168 93 N HA -0.029 4.710 4.740 -0.000 0.000 0.216 93 N C 1.138 176.664 175.510 0.026 0.000 1.259 93 N CA 0.827 53.880 53.050 0.004 0.000 0.902 93 N CB 0.668 39.151 38.487 -0.007 0.000 1.079 93 N HN 0.430 nan 8.380 nan 0.000 0.507 94 S N -0.031 115.710 115.700 0.069 0.000 2.602 94 S HA 0.268 4.738 4.470 -0.000 0.000 0.240 94 S C -0.021 174.721 174.600 0.238 0.000 0.992 94 S CA -0.338 57.942 58.200 0.133 0.000 0.971 94 S CB 0.014 63.273 63.200 0.098 0.000 0.855 94 S HN 0.300 nan 8.310 nan 0.000 0.481 95 S N -0.258 115.576 115.700 0.224 0.000 2.543 95 S HA 0.719 5.189 4.470 -0.000 0.000 0.274 95 S C -1.365 173.319 174.600 0.139 0.000 1.149 95 S CA -0.201 58.107 58.200 0.180 0.000 0.866 95 S CB 1.479 64.731 63.200 0.085 0.000 1.111 95 S HN 0.886 nan 8.310 nan 0.000 0.457 96 V N 2.594 122.556 119.914 0.080 0.000 3.226 96 V HA 0.843 4.963 4.120 -0.000 0.000 0.304 96 V C -2.108 173.818 176.094 -0.280 0.000 1.336 96 V CA -0.345 61.887 62.300 -0.113 0.000 1.066 96 V CB 2.204 33.923 31.823 -0.174 0.000 1.087 96 V HN 1.149 nan 8.190 nan 0.000 0.451 97 Q N 1.763 121.292 119.800 -0.450 0.000 2.296 97 Q HA 0.518 4.858 4.340 -0.000 0.000 0.254 97 Q C -2.414 173.328 176.000 -0.431 0.000 0.936 97 Q CA -0.550 55.029 55.803 -0.373 0.000 0.834 97 Q CB 1.816 30.456 28.738 -0.163 0.000 1.340 97 Q HN 0.729 nan 8.270 nan 0.000 0.428 98 Y N 0.871 120.996 120.300 -0.291 0.000 2.453 98 Y HA 0.539 5.088 4.550 -0.000 0.000 0.326 98 Y C 0.158 175.942 175.900 -0.193 0.000 1.186 98 Y CA -0.807 57.133 58.100 -0.267 0.000 1.200 98 Y CB 1.391 39.584 38.460 -0.444 0.000 1.247 98 Y HN 0.438 nan 8.280 nan 0.000 0.482 99 E N 2.354 122.592 120.200 0.064 0.000 2.216 99 E HA 0.352 4.701 4.350 -0.000 0.000 0.260 99 E C -1.429 175.195 176.600 0.040 0.000 0.880 99 E CA -0.517 55.926 56.400 0.071 0.000 0.765 99 E CB 2.048 31.838 29.700 0.150 0.000 1.174 99 E HN 0.369 nan 8.360 nan 0.000 0.417 100 L N 1.307 122.368 121.223 -0.270 0.000 2.331 100 L HA 0.796 5.135 4.340 -0.000 0.000 0.275 100 L C 0.063 176.608 176.870 -0.541 0.000 1.022 100 L CA -0.890 53.628 54.840 -0.537 0.000 0.812 100 L CB 1.384 42.815 42.059 -1.048 0.000 1.257 100 L HN 0.553 nan 8.230 nan 0.000 0.435 101 A N 2.628 125.052 122.820 -0.660 0.000 2.486 101 A HA 0.704 5.024 4.320 -0.000 0.000 0.300 101 A C -1.495 175.788 177.584 -0.503 0.000 1.048 101 A CA -0.477 51.212 52.037 -0.580 0.000 0.696 101 A CB 1.849 20.383 19.000 -0.778 0.000 1.278 101 A HN 0.589 nan 8.150 nan 0.000 0.405 102 L N 1.756 122.746 121.223 -0.387 0.000 2.295 102 L HA 0.832 5.171 4.340 -0.000 0.000 0.285 102 L C -1.620 174.964 176.870 -0.477 0.000 1.035 102 L CA -0.168 54.525 54.840 -0.245 0.000 0.806 102 L CB 0.543 42.628 42.059 0.044 0.000 1.214 102 L HN 0.563 nan 8.230 nan 0.000 0.426 103 F N 4.831 124.801 119.950 0.034 0.000 2.482 103 F HA 0.448 4.975 4.527 -0.000 0.000 0.331 103 F C -0.140 175.683 175.800 0.038 0.000 1.115 103 F CA -0.721 57.317 58.000 0.064 0.000 0.955 103 F CB 1.679 40.738 39.000 0.099 0.000 1.136 103 F HN 0.286 nan 8.300 nan 0.000 0.452 104 L N 2.627 123.969 121.223 0.200 0.000 2.461 104 L HA 0.139 4.478 4.340 -0.000 0.000 0.272 104 L C 0.319 177.265 176.870 0.127 0.000 1.197 104 L CA 0.265 55.179 54.840 0.123 0.000 0.836 104 L CB 0.410 42.528 42.059 0.097 0.000 1.105 104 L HN 0.559 nan 8.230 nan 0.000 0.477 105 E N 2.867 123.109 120.200 0.070 0.000 2.324 105 E HA 0.250 4.600 4.350 -0.000 0.000 0.271 105 E C 0.523 177.140 176.600 0.028 0.000 1.028 105 E CA 0.620 57.044 56.400 0.040 0.000 0.890 105 E CB 0.349 30.057 29.700 0.015 0.000 1.004 105 E HN 0.863 nan 8.360 nan 0.000 0.431 106 G N 3.784 112.591 108.800 0.011 0.000 2.367 106 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.295 106 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.295 106 G C -0.380 174.539 174.900 0.033 0.000 1.019 106 G CA -0.065 45.038 45.100 0.005 0.000 1.224 106 G HN 0.343 nan 8.290 nan 0.000 0.510 107 Q N -1.087 118.750 119.800 0.062 0.000 2.345 107 Q HA 0.401 4.741 4.340 -0.000 0.000 0.275 107 Q C 1.049 177.115 176.000 0.110 0.000 1.063 107 Q CA -0.932 54.930 55.803 0.099 0.000 0.819 107 Q CB 1.350 30.178 28.738 0.150 0.000 1.356 107 Q HN 0.431 nan 8.270 nan 0.000 0.418 108 R N 0.387 120.941 120.500 0.090 0.000 2.161 108 R HA 0.063 4.402 4.340 -0.000 0.000 0.213 108 R C -0.021 176.409 176.300 0.218 0.000 1.055 108 R CA 0.651 56.795 56.100 0.074 0.000 0.996 108 R CB 0.492 30.817 30.300 0.042 0.000 0.901 108 R HN 0.524 nan 8.270 nan 0.000 0.456 109 E N 0.755 121.102 120.200 0.244 0.000 2.259 109 E HA 0.296 4.646 4.350 -0.000 0.000 0.281 109 E C -0.807 176.013 176.600 0.368 0.000 1.027 109 E CA -0.528 56.036 56.400 0.273 0.000 0.838 109 E CB 1.426 31.203 29.700 0.128 0.000 1.066 109 E HN 0.204 nan 8.360 nan 0.000 0.401 110 A N 2.575 125.568 122.820 0.288 0.000 2.483 110 A HA -0.034 4.285 4.320 -0.000 0.000 0.238 110 A C 0.882 178.502 177.584 0.058 0.000 1.070 110 A CA -0.348 51.543 52.037 -0.243 0.000 0.770 110 A CB 0.418 19.221 19.000 -0.328 0.000 1.008 110 A HN 0.960 nan 8.150 nan 0.000 0.497 111 C N 0.982 120.252 119.300 -0.050 0.000 2.519 111 C HA 0.521 4.981 4.460 -0.000 0.000 0.281 111 C C 1.514 176.476 174.990 -0.047 0.000 1.331 111 C CA 1.168 60.227 59.018 0.067 0.000 1.725 111 C CB -0.824 26.960 27.740 0.073 0.000 2.079 111 C HN 1.027 nan 8.230 nan 0.000 0.496 112 A N -0.836 121.840 122.820 -0.240 0.000 2.552 112 A HA 0.891 5.211 4.320 -0.000 0.000 0.288 112 A C -1.511 175.819 177.584 -0.422 0.000 1.193 112 A CA 0.220 51.850 52.037 -0.678 0.000 0.713 112 A CB 0.845 19.334 19.000 -0.852 0.000 1.305 112 A HN 0.897 nan 8.150 nan 0.000 0.424 113 A N -1.029 121.506 122.820 -0.475 0.000 2.577 113 A HA 0.844 5.164 4.320 -0.000 0.000 0.297 113 A C -0.305 177.184 177.584 -0.158 0.000 1.060 113 A CA 0.241 52.172 52.037 -0.177 0.000 0.697 113 A CB 1.002 20.051 19.000 0.081 0.000 1.281 113 A HN 2.546 nan 8.150 nan 0.000 0.402 114 G N 0.436 109.155 108.800 -0.135 0.000 2.606 114 G HA2 0.816 4.775 3.960 -0.000 0.000 0.300 114 G HA3 0.816 4.775 3.960 -0.000 0.000 0.300 114 G C -1.212 173.595 174.900 -0.155 0.000 1.360 114 G CA -0.253 44.797 45.100 -0.084 0.000 0.783 114 G HN 1.420 nan 8.290 nan 0.000 0.484 115 R N -1.491 119.022 120.500 0.021 0.000 2.707 115 R HA 0.837 5.177 4.340 -0.000 0.000 0.272 115 R C -1.439 175.045 176.300 0.307 0.000 1.011 115 R CA -0.935 55.207 56.100 0.070 0.000 0.893 115 R CB 1.927 32.264 30.300 0.062 0.000 1.233 115 R HN 1.195 nan 8.270 nan 0.000 0.464 116 F N -1.555 118.434 119.950 0.066 0.000 2.779 116 F HA 0.712 5.239 4.527 -0.000 0.000 0.316 116 F C -2.038 173.867 175.800 0.174 0.000 1.164 116 F CA -1.252 56.815 58.000 0.113 0.000 0.924 116 F CB 1.442 40.514 39.000 0.121 0.000 1.348 116 F HN 0.198 nan 8.300 nan 0.000 0.467 117 V N 1.435 121.401 119.914 0.086 0.000 2.444 117 V HA 0.365 4.485 4.120 -0.000 0.000 0.294 117 V C -0.831 175.299 176.094 0.061 0.000 1.022 117 V CA -0.423 61.878 62.300 0.002 0.000 0.850 117 V CB 1.463 33.313 31.823 0.044 0.000 0.992 117 V HN 0.868 nan 8.190 nan 0.000 0.426 118 H N 2.540 121.650 119.070 0.067 0.000 2.525 118 H HA 0.644 5.200 4.556 -0.001 0.000 0.339 118 H C -0.664 174.551 175.328 -0.189 0.000 1.109 118 H CA -0.491 55.515 56.048 -0.070 0.000 1.352 118 H CB 1.825 31.512 29.762 -0.126 0.000 1.461 118 H HN 0.413 nan 8.280 nan 0.000 0.533 119 V N 5.117 124.960 119.914 -0.118 0.000 2.447 119 V HA 0.137 4.257 4.120 -0.000 0.000 0.292 119 V C -0.838 175.109 176.094 -0.244 0.000 1.021 119 V CA -0.660 61.591 62.300 -0.082 0.000 0.850 119 V CB 0.629 32.456 31.823 0.008 0.000 1.005 119 V HN 0.549 nan 8.190 nan 0.000 0.426 120 F N 4.789 124.765 119.950 0.042 0.000 2.399 120 F HA 0.658 5.184 4.527 -0.000 0.000 0.342 120 F C 0.480 176.289 175.800 0.015 0.000 1.106 120 F CA -0.253 57.751 58.000 0.008 0.000 1.196 120 F CB 1.500 40.494 39.000 -0.010 0.000 1.163 120 F HN 0.411 nan 8.300 nan 0.000 0.547 121 V N -0.671 119.335 119.914 0.153 0.000 3.160 121 V HA 0.545 4.665 4.120 -0.000 0.000 0.310 121 V C -0.730 175.415 176.094 0.085 0.000 1.181 121 V CA -1.066 61.292 62.300 0.095 0.000 1.047 121 V CB 1.877 33.731 31.823 0.053 0.000 1.068 121 V HN 0.693 nan 8.190 nan 0.000 0.441 122 E N 1.173 121.409 120.200 0.060 0.000 2.316 122 E HA 0.254 4.604 4.350 -0.000 0.000 0.275 122 E C 0.791 177.414 176.600 0.039 0.000 1.029 122 E CA -0.112 56.315 56.400 0.046 0.000 0.871 122 E CB 1.508 31.228 29.700 0.035 0.000 1.022 122 E HN 0.788 nan 8.360 nan 0.000 0.418 123 R N 2.828 123.350 120.500 0.036 0.000 2.082 123 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 123 R C 2.339 178.654 176.300 0.024 0.000 1.136 123 R CA 2.160 58.278 56.100 0.031 0.000 0.935 123 R CB 0.079 30.396 30.300 0.028 0.000 0.842 123 R HN 0.306 nan 8.270 nan 0.000 0.430 124 R N -0.190 120.323 120.500 0.021 0.000 2.080 124 R HA -0.103 4.237 4.340 -0.000 0.000 0.236 124 R C 2.539 178.849 176.300 0.017 0.000 1.137 124 R CA 1.783 57.893 56.100 0.017 0.000 0.943 124 R CB -1.506 28.803 30.300 0.015 0.000 0.846 124 R HN 0.725 nan 8.270 nan 0.000 0.431 125 S N 0.691 116.402 115.700 0.019 0.000 2.461 125 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 125 S C 1.361 175.973 174.600 0.020 0.000 1.005 125 S CA 0.860 59.071 58.200 0.018 0.000 0.942 125 S CB -0.130 63.082 63.200 0.019 0.000 0.776 125 S HN 0.859 nan 8.310 nan 0.000 0.514 126 S N -0.538 115.176 115.700 0.023 0.000 3.473 126 S HA -0.193 4.277 4.470 -0.000 0.000 0.339 126 S C 0.053 174.670 174.600 0.028 0.000 1.148 126 S CA 0.774 58.989 58.200 0.025 0.000 0.969 126 S CB -2.511 60.701 63.200 0.020 0.000 0.936 126 S HN 0.620 nan 8.310 nan 0.000 0.530 127 R N 1.519 122.037 120.500 0.030 0.000 2.312 127 R HA 0.668 5.007 4.340 -0.000 0.000 0.311 127 R C -2.392 173.933 176.300 0.041 0.000 1.004 127 R CA -1.504 54.615 56.100 0.031 0.000 0.902 127 R CB 0.521 30.836 30.300 0.025 0.000 1.073 127 R HN 0.463 nan 8.270 nan 0.000 0.457 128 P HA -0.041 nan 4.420 nan 0.000 0.271 128 P C -0.513 176.825 177.300 0.063 0.000 1.212 128 P CA 0.193 63.330 63.100 0.062 0.000 0.788 128 P CB 0.382 32.115 31.700 0.054 0.000 0.865 129 V N -3.499 116.464 119.914 0.082 0.000 3.242 129 V HA 0.813 4.932 4.120 -0.000 0.000 0.298 129 V C -0.891 175.236 176.094 0.056 0.000 1.352 129 V CA -1.315 61.022 62.300 0.062 0.000 1.052 129 V CB 1.456 33.314 31.823 0.059 0.000 1.101 129 V HN 0.636 nan 8.190 nan 0.000 0.446 130 A N 2.565 125.398 122.820 0.021 0.000 2.462 130 A HA 0.632 4.952 4.320 -0.000 0.000 0.243 130 A C 0.206 177.763 177.584 -0.046 0.000 1.076 130 A CA -0.316 51.718 52.037 -0.005 0.000 0.773 130 A CB -0.316 18.675 19.000 -0.016 0.000 1.010 130 A HN 1.029 nan 8.150 nan 0.000 0.493 131 I N 4.618 125.127 120.570 -0.102 0.000 2.664 131 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 131 I C -1.466 174.542 176.117 -0.181 0.000 1.154 131 I CA -0.977 60.171 61.300 -0.254 0.000 1.402 131 I CB 0.275 38.076 38.000 -0.332 0.000 1.395 131 I HN 0.526 nan 8.210 nan 0.000 0.545 132 P HA -0.057 nan 4.420 nan 0.000 0.270 132 P C 0.213 177.444 177.300 -0.114 0.000 1.223 132 P CA -0.240 62.793 63.100 -0.112 0.000 0.785 132 P CB 0.764 32.406 31.700 -0.096 0.000 0.923 133 Q N 1.768 121.521 119.800 -0.078 0.000 2.077 133 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 133 Q C 1.837 177.794 176.000 -0.071 0.000 0.989 133 Q CA 2.436 58.199 55.803 -0.066 0.000 0.853 133 Q CB -0.730 27.980 28.738 -0.046 0.000 0.907 133 Q HN 0.588 nan 8.270 nan 0.000 0.418 134 E N -1.235 118.922 120.200 -0.072 0.000 2.077 134 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 134 E C 2.148 178.696 176.600 -0.087 0.000 0.989 134 E CA 1.389 57.747 56.400 -0.070 0.000 0.800 134 E CB -0.630 29.033 29.700 -0.062 0.000 0.746 134 E HN 0.116 nan 8.360 nan 0.000 0.452 135 L N 0.897 122.048 121.223 -0.121 0.000 1.961 135 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 135 L C 2.817 179.615 176.870 -0.120 0.000 1.072 135 L CA 2.292 57.042 54.840 -0.150 0.000 0.749 135 L CB -1.236 40.647 42.059 -0.295 0.000 0.889 135 L HN 0.338 nan 8.230 nan 0.000 0.432 136 R N 0.186 120.597 120.500 -0.149 0.000 2.153 136 R HA -0.258 4.082 4.340 -0.000 0.000 0.252 136 R C 1.990 178.259 176.300 -0.051 0.000 1.158 136 R CA 2.812 58.851 56.100 -0.103 0.000 0.975 136 R CB -1.025 29.215 30.300 -0.100 0.000 0.871 136 R HN 0.711 nan 8.270 nan 0.000 0.450 137 D N -0.313 120.059 120.400 -0.046 0.000 2.077 137 D HA -0.061 4.578 4.640 -0.000 0.000 0.193 137 D C 1.977 178.281 176.300 0.007 0.000 0.989 137 D CA 1.674 55.661 54.000 -0.022 0.000 0.831 137 D CB -0.795 39.987 40.800 -0.029 0.000 0.979 137 D HN 0.544 nan 8.370 nan 0.000 0.449 138 A N -0.632 122.190 122.820 0.004 0.000 1.933 138 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 138 A C 2.648 180.353 177.584 0.201 0.000 1.175 138 A CA 1.895 53.972 52.037 0.066 0.000 0.628 138 A CB -0.725 18.224 19.000 -0.085 0.000 0.814 138 A HN 0.505 nan 8.150 nan 0.000 0.444 139 L N -0.783 120.523 121.223 0.138 0.000 1.971 139 L HA -0.215 4.124 4.340 -0.000 0.000 0.215 139 L C 3.265 180.176 176.870 0.068 0.000 1.072 139 L CA 2.040 56.963 54.840 0.138 0.000 0.758 139 L CB -1.934 40.151 42.059 0.043 0.000 0.889 139 L HN 0.724 nan 8.230 nan 0.000 0.433 140 A N -1.095 121.741 122.820 0.027 0.000 1.948 140 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 140 A C 2.464 180.062 177.584 0.024 0.000 1.177 140 A CA 1.890 53.932 52.037 0.008 0.000 0.636 140 A CB -0.969 18.028 19.000 -0.004 0.000 0.815 140 A HN 0.736 nan 8.150 nan 0.000 0.449 141 A N -0.946 121.907 122.820 0.056 0.000 2.245 141 A HA 0.025 4.344 4.320 -0.000 0.000 0.217 141 A C 1.784 179.399 177.584 0.052 0.000 1.171 141 A CA 1.489 53.568 52.037 0.070 0.000 0.688 141 A CB -0.454 18.617 19.000 0.118 0.000 0.781 141 A HN 0.526 nan 8.150 nan 0.000 0.479 142 L N -1.391 119.846 121.223 0.023 0.000 2.781 142 L HA 0.092 4.432 4.340 -0.000 0.000 0.245 142 L C 0.259 177.112 176.870 -0.028 0.000 1.118 142 L CA -0.381 54.445 54.840 -0.023 0.000 0.918 142 L CB -0.208 41.791 42.059 -0.101 0.000 1.246 142 L HN 0.304 nan 8.230 nan 0.000 0.526 143 Q N 2.009 121.794 119.800 -0.025 0.000 2.348 143 Q HA -0.041 4.299 4.340 -0.000 0.000 0.331 143 Q C 0.890 176.870 176.000 -0.032 0.000 1.099 143 Q CA 0.568 56.350 55.803 -0.035 0.000 1.021 143 Q CB 0.783 29.504 28.738 -0.028 0.000 1.166 143 Q HN 0.407 nan 8.270 nan 0.000 0.393 144 S N 0.000 115.673 115.700 -0.045 0.000 2.498 144 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 144 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 144 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517