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 1g44_1_C DATA FIRST_RESID 1 DATA SEQUENCE CcTIPSRPIN MKFKNSXETD ANANYNIGDT IEYLcLPGYR KQKMGPIYAK DATA SEQUENCE cTXXGWTXFN QcIKRRcPSP RDXDXGQLDI GGVDFGSSIT YScNSGYHLI DATA SEQUENCE GESKSYcELG XTGSMVWNPE APIcEXVKcQ SPPSISNGRH NGYEDFYTDG DATA SEQUENCE SVVTYScNXX YXLIGNSGVL cSGGEWSDPP TcQXVXcPHP TISNGYLSSG DATA SEQUENCE FXRSYSYNDN VDFKcKXGYK LSGSSSSTcS PGNTWKPELP KcV 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.841 174.990 -0.249 0.000 1.270 1 C CA 0.000 58.947 59.018 -0.119 0.000 1.963 1 C CB 0.000 27.686 27.740 -0.090 0.000 2.134 2 c N 1.994 120.394 118.600 -0.332 0.000 2.422 2 c HA 0.825 5.395 4.570 0.000 0.000 0.364 2 c C 1.147 174.978 174.090 -0.431 0.000 1.251 2 c CA 0.306 56.348 56.329 -0.478 0.000 2.441 2 c CB 1.176 43.354 42.510 -0.553 0.000 2.393 2 c HN 0.987 nan 8.230 nan 0.000 0.606 3 T N 1.823 116.100 114.554 -0.462 0.000 2.892 3 T HA 0.495 4.845 4.350 0.000 0.000 0.280 3 T C 0.118 174.783 174.700 -0.058 0.000 1.004 3 T CA -0.505 61.444 62.100 -0.251 0.000 0.950 3 T CB 0.421 69.152 68.868 -0.229 0.000 1.309 3 T HN 0.714 nan 8.240 nan 0.000 0.592 4 I N -0.153 120.437 120.570 0.034 0.000 3.112 4 I HA 0.340 4.510 4.170 0.000 0.000 0.284 4 I C -2.087 174.176 176.117 0.244 0.000 1.227 4 I CA -1.711 59.654 61.300 0.108 0.000 1.369 4 I CB -0.703 37.335 38.000 0.064 0.000 1.376 4 I HN 0.342 nan 8.210 nan 0.000 0.608 5 P HA 0.070 nan 4.420 nan 0.000 0.274 5 P C -0.432 176.928 177.300 0.100 0.000 1.264 5 P CA -0.419 62.767 63.100 0.144 0.000 0.795 5 P CB 0.066 31.820 31.700 0.090 0.000 1.064 6 S N -0.205 115.499 115.700 0.007 0.000 2.580 6 S HA 0.102 4.572 4.470 0.000 0.000 0.266 6 S C 1.080 175.663 174.600 -0.028 0.000 1.354 6 S CA -0.249 57.920 58.200 -0.052 0.000 1.008 6 S CB 0.673 63.800 63.200 -0.122 0.000 0.898 6 S HN 0.620 nan 8.310 nan 0.000 0.555 7 R N 0.214 120.681 120.500 -0.055 0.000 2.196 7 R HA 0.320 4.660 4.340 0.000 0.000 0.186 7 R C -2.107 174.150 176.300 -0.072 0.000 1.163 7 R CA -0.088 55.990 56.100 -0.038 0.000 1.146 7 R CB -2.670 27.627 30.300 -0.005 0.000 1.113 7 R HN 0.490 nan 8.270 nan 0.000 0.513 8 P HA 0.026 nan 4.420 nan 0.000 0.265 8 P C -0.342 176.874 177.300 -0.141 0.000 1.167 8 P CA 0.572 63.601 63.100 -0.118 0.000 0.760 8 P CB 0.337 31.947 31.700 -0.151 0.000 0.783 9 I N 2.084 122.600 120.570 -0.091 0.000 2.396 9 I HA 0.174 4.344 4.170 0.000 0.000 0.292 9 I C 0.440 176.504 176.117 -0.089 0.000 0.999 9 I CA -0.620 60.641 61.300 -0.064 0.000 1.310 9 I CB 0.341 38.331 38.000 -0.016 0.000 1.404 9 I HN 0.355 nan 8.210 nan 0.000 0.496 10 N N 5.838 124.479 118.700 -0.098 0.000 2.610 10 N HA -0.157 4.583 4.740 0.000 0.000 0.271 10 N C -0.906 174.412 175.510 -0.320 0.000 1.146 10 N CA 0.760 53.712 53.050 -0.163 0.000 0.711 10 N CB -0.397 38.085 38.487 -0.009 0.000 0.883 10 N HN 0.677 nan 8.380 nan 0.000 0.548 11 M N 0.050 119.390 119.600 -0.434 0.000 3.079 11 M HA 0.280 4.760 4.480 0.000 0.000 0.277 11 M C -0.769 175.210 176.300 -0.534 0.000 1.317 11 M CA -0.796 54.220 55.300 -0.474 0.000 0.793 11 M CB 1.667 34.016 32.600 -0.419 0.000 1.690 11 M HN 0.140 nan 8.290 nan 0.000 0.451 12 K N 0.764 120.894 120.400 -0.450 0.000 2.270 12 K HA 0.474 4.794 4.320 0.000 0.000 0.276 12 K C -1.641 174.785 176.600 -0.291 0.000 1.023 12 K CA -0.046 56.081 56.287 -0.267 0.000 0.955 12 K CB 0.521 32.893 32.500 -0.213 0.000 0.975 12 K HN 0.295 nan 8.250 nan 0.000 0.471 13 F N 0.892 120.869 119.950 0.045 0.000 2.523 13 F HA 0.341 4.868 4.527 0.000 0.000 0.329 13 F C 0.051 175.913 175.800 0.103 0.000 1.061 13 F CA -0.985 57.057 58.000 0.071 0.000 0.967 13 F CB 2.025 41.025 39.000 -0.001 0.000 1.218 13 F HN 0.330 nan 8.300 nan 0.000 0.480 14 K N 1.651 122.197 120.400 0.244 0.000 2.292 14 K HA 0.345 4.665 4.320 0.000 0.000 0.270 14 K C -1.032 175.592 176.600 0.041 0.000 1.062 14 K CA -0.463 55.841 56.287 0.029 0.000 0.916 14 K CB 0.699 33.122 32.500 -0.127 0.000 1.166 14 K HN 0.391 nan 8.250 nan 0.000 0.458 15 N N 2.178 120.889 118.700 0.018 0.000 2.710 15 N HA 0.110 4.850 4.740 0.000 0.000 0.244 15 N C -1.854 173.642 175.510 -0.024 0.000 1.321 15 N CA -0.192 52.857 53.050 -0.002 0.000 0.758 15 N CB 0.808 39.297 38.487 0.004 0.000 1.284 15 N HN 0.610 nan 8.380 nan 0.000 0.530 19 T N 2.548 117.097 114.554 -0.008 0.000 3.250 19 T HA 0.388 4.738 4.350 0.000 0.000 0.391 19 T C -0.758 173.947 174.700 0.009 0.000 1.502 19 T CA -0.812 61.287 62.100 -0.002 0.000 1.320 19 T CB 0.213 69.077 68.868 -0.007 0.000 1.102 19 T HN 0.179 nan 8.240 nan 0.000 0.610 20 D N 0.788 121.200 120.400 0.020 0.000 2.384 20 D HA 0.616 5.256 4.640 0.000 0.000 0.250 20 D C 1.126 177.450 176.300 0.039 0.000 1.029 20 D CA -0.708 53.310 54.000 0.030 0.000 0.990 20 D CB 1.977 42.800 40.800 0.038 0.000 1.175 20 D HN 0.358 nan 8.370 nan 0.000 0.532 21 A N 0.973 123.818 122.820 0.042 0.000 1.843 21 A HA -0.034 4.286 4.320 0.000 0.000 0.213 21 A C 0.845 178.468 177.584 0.064 0.000 1.202 21 A CA 0.893 52.958 52.037 0.046 0.000 0.607 21 A CB -0.036 18.987 19.000 0.039 0.000 0.847 21 A HN 0.442 nan 8.150 nan 0.000 0.445 22 N N -0.429 118.320 118.700 0.082 0.000 2.511 22 N HA 0.592 5.332 4.740 0.000 0.000 0.249 22 N C 0.051 175.653 175.510 0.154 0.000 0.971 22 N CA 0.634 53.763 53.050 0.132 0.000 0.938 22 N CB 1.709 40.300 38.487 0.173 0.000 1.131 22 N HN 0.398 nan 8.380 nan 0.000 0.505 23 A N 2.786 125.698 122.820 0.154 0.000 2.039 23 A HA 0.250 4.570 4.320 0.000 0.000 0.205 23 A C 0.273 177.975 177.584 0.197 0.000 2.297 23 A CA -0.197 51.929 52.037 0.148 0.000 1.472 23 A CB -0.120 18.936 19.000 0.093 0.000 1.030 23 A HN 0.514 nan 8.150 nan 0.000 0.511 24 N N 0.344 119.131 118.700 0.145 0.000 2.365 24 N HA 0.163 4.903 4.740 0.000 0.000 0.265 24 N C -0.799 174.719 175.510 0.012 0.000 1.288 24 N CA 1.023 54.147 53.050 0.123 0.000 0.869 24 N CB 0.415 39.017 38.487 0.192 0.000 1.071 24 N HN 0.540 nan 8.380 nan 0.000 0.480 25 Y N 1.111 121.402 120.300 -0.015 0.000 2.794 25 Y HA 0.221 4.771 4.550 0.000 0.000 0.215 25 Y C 0.356 176.221 175.900 -0.058 0.000 2.025 25 Y CA -0.571 57.505 58.100 -0.040 0.000 1.160 25 Y CB 0.537 38.983 38.460 -0.023 0.000 1.306 25 Y HN 0.558 nan 8.280 nan 0.000 0.472 26 N N -0.488 118.311 118.700 0.165 0.000 2.312 26 N HA 0.470 5.210 4.740 0.000 0.000 0.296 26 N C -1.389 174.150 175.510 0.047 0.000 1.193 26 N CA -0.761 52.326 53.050 0.061 0.000 0.773 26 N CB 2.348 40.865 38.487 0.050 0.000 1.435 26 N HN 0.461 nan 8.380 nan 0.000 0.484 27 I N -0.118 120.466 120.570 0.023 0.000 6.399 27 I HA -0.220 3.950 4.170 0.000 0.000 0.126 27 I C 0.250 176.382 176.117 0.024 0.000 1.513 27 I CA 1.155 62.466 61.300 0.018 0.000 2.479 27 I CB -1.588 36.419 38.000 0.011 0.000 2.875 27 I HN 1.061 nan 8.210 nan 0.000 0.285 28 G N 2.468 111.287 108.800 0.031 0.000 2.329 28 G HA2 0.128 4.088 3.960 0.000 0.000 0.234 28 G HA3 0.128 4.088 3.960 0.000 0.000 0.234 28 G C -0.990 173.938 174.900 0.047 0.000 2.693 28 G CA -0.721 44.399 45.100 0.034 0.000 1.036 28 G HN 0.432 nan 8.290 nan 0.000 0.602 29 D N 1.054 121.488 120.400 0.056 0.000 2.470 29 D HA 0.462 5.102 4.640 0.000 0.000 0.233 29 D C -0.700 175.654 176.300 0.090 0.000 1.372 29 D CA 0.016 54.065 54.000 0.082 0.000 0.994 29 D CB 1.826 42.694 40.800 0.115 0.000 1.377 29 D HN 0.122 nan 8.370 nan 0.000 0.586 30 T N 2.834 117.420 114.554 0.054 0.000 2.930 30 T HA 0.489 4.839 4.350 0.000 0.000 0.313 30 T C 0.298 174.974 174.700 -0.040 0.000 1.019 30 T CA -0.422 61.700 62.100 0.036 0.000 1.004 30 T CB 0.743 69.632 68.868 0.035 0.000 0.987 30 T HN 0.186 nan 8.240 nan 0.000 0.456 31 I N 2.138 122.652 120.570 -0.094 0.000 2.404 31 I HA 0.447 4.617 4.170 0.000 0.000 0.293 31 I C 0.301 176.181 176.117 -0.395 0.000 0.992 31 I CA -0.885 60.264 61.300 -0.253 0.000 1.149 31 I CB 1.699 39.489 38.000 -0.351 0.000 1.315 31 I HN 0.429 nan 8.210 nan 0.000 0.446 32 E N 4.743 124.673 120.200 -0.451 0.000 2.242 32 E HA 0.462 4.812 4.350 0.000 0.000 0.275 32 E C -1.553 174.813 176.600 -0.390 0.000 1.002 32 E CA -0.680 55.355 56.400 -0.608 0.000 0.841 32 E CB 1.659 30.855 29.700 -0.840 0.000 1.109 32 E HN 0.379 nan 8.360 nan 0.000 0.394 33 Y N 0.910 121.205 120.300 -0.008 0.000 2.446 33 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 33 Y C -0.157 175.780 175.900 0.062 0.000 1.055 33 Y CA -0.815 57.305 58.100 0.033 0.000 1.101 33 Y CB 1.224 39.713 38.460 0.048 0.000 1.221 33 Y HN 0.260 nan 8.280 nan 0.000 0.460 34 L N 2.506 123.865 121.223 0.226 0.000 2.376 34 L HA 0.488 4.828 4.340 0.000 0.000 0.275 34 L C -0.867 176.087 176.870 0.139 0.000 0.987 34 L CA -0.458 54.475 54.840 0.154 0.000 0.828 34 L CB 1.353 43.474 42.059 0.104 0.000 1.249 34 L HN 0.723 nan 8.230 nan 0.000 0.409 35 c N 2.888 121.549 118.600 0.102 0.000 2.480 35 c HA 0.410 4.980 4.570 0.000 0.000 0.358 35 c C 0.631 174.772 174.090 0.086 0.000 1.309 35 c CA -0.753 55.609 56.329 0.055 0.000 2.465 35 c CB 0.814 43.365 42.510 0.069 0.000 2.379 35 c HN 0.485 nan 8.230 nan 0.000 0.642 36 L N 2.112 123.365 121.223 0.051 0.000 2.475 36 L HA 0.209 4.549 4.340 0.000 0.000 0.253 36 L C -0.817 176.178 176.870 0.208 0.000 1.198 36 L CA -0.879 54.031 54.840 0.116 0.000 0.814 36 L CB -0.704 41.393 42.059 0.064 0.000 1.134 36 L HN 0.460 nan 8.230 nan 0.000 0.478 37 P HA -0.204 nan 4.420 nan 0.000 0.216 37 P C 0.395 177.761 177.300 0.111 0.000 1.062 37 P CA 1.714 64.884 63.100 0.117 0.000 0.995 37 P CB 0.073 31.828 31.700 0.092 0.000 0.762 38 G N -2.171 106.689 108.800 0.099 0.000 3.818 38 G HA2 0.453 4.413 3.960 0.000 0.000 0.338 38 G HA3 0.453 4.413 3.960 0.000 0.000 0.338 38 G C -1.357 173.502 174.900 -0.067 0.000 1.318 38 G CA 0.082 45.186 45.100 0.007 0.000 1.242 38 G HN 0.096 nan 8.290 nan 0.000 0.493 39 Y N 0.913 121.207 120.300 -0.010 0.000 2.492 39 Y HA 0.581 5.131 4.550 0.000 0.000 0.346 39 Y C 0.206 176.082 175.900 -0.039 0.000 0.997 39 Y CA -1.088 56.997 58.100 -0.025 0.000 1.025 39 Y CB 2.052 40.503 38.460 -0.015 0.000 1.263 39 Y HN 0.269 nan 8.280 nan 0.000 0.454 40 R N 1.840 122.398 120.500 0.096 0.000 2.856 40 R HA 0.555 4.895 4.340 0.000 0.000 0.258 40 R C -1.010 175.269 176.300 -0.035 0.000 1.066 40 R CA -1.191 54.901 56.100 -0.014 0.000 1.045 40 R CB 1.316 31.558 30.300 -0.098 0.000 1.178 40 R HN 0.608 nan 8.270 nan 0.000 0.499 41 K N 1.444 121.770 120.400 -0.123 0.000 2.130 41 K HA 0.226 4.546 4.320 0.000 0.000 0.268 41 K C 0.424 176.912 176.600 -0.187 0.000 0.983 41 K CA -0.754 55.447 56.287 -0.143 0.000 0.893 41 K CB 1.384 33.797 32.500 -0.145 0.000 1.066 41 K HN 0.282 nan 8.250 nan 0.000 0.450 42 Q N 1.874 121.582 119.800 -0.154 0.000 2.306 42 Q HA 0.149 4.489 4.340 0.000 0.000 0.175 42 Q C 0.318 176.229 176.000 -0.149 0.000 1.107 42 Q CA 0.266 55.981 55.803 -0.147 0.000 1.170 42 Q CB 0.535 29.205 28.738 -0.113 0.000 1.376 42 Q HN 0.420 nan 8.270 nan 0.000 0.618 43 K N -0.064 120.265 120.400 -0.119 0.000 2.679 43 K HA 0.171 4.491 4.320 0.000 0.000 0.280 43 K C -0.026 176.530 176.600 -0.074 0.000 1.040 43 K CA -0.463 55.769 56.287 -0.091 0.000 1.002 43 K CB -0.034 32.418 32.500 -0.079 0.000 1.276 43 K HN 0.364 nan 8.250 nan 0.000 0.492 44 M N 0.304 119.868 119.600 -0.059 0.000 3.832 44 M HA -0.223 4.257 4.480 0.000 0.000 0.158 44 M C -0.069 176.246 176.300 0.024 0.000 1.502 44 M CA 1.452 56.726 55.300 -0.043 0.000 1.032 44 M CB -1.573 30.946 32.600 -0.134 0.000 1.332 44 M HN 0.779 nan 8.290 nan 0.000 0.373 45 G N 2.783 111.611 108.800 0.045 0.000 2.486 45 G HA2 0.263 4.223 3.960 0.000 0.000 0.220 45 G HA3 0.263 4.223 3.960 0.000 0.000 0.220 45 G C -2.090 172.816 174.900 0.010 0.000 1.313 45 G CA -0.543 44.598 45.100 0.068 0.000 1.187 45 G HN 0.394 nan 8.290 nan 0.000 0.599 46 P HA 0.098 nan 4.420 nan 0.000 0.215 46 P C 1.371 178.624 177.300 -0.079 0.000 1.157 46 P CA 0.971 64.061 63.100 -0.015 0.000 0.856 46 P CB 0.189 31.889 31.700 0.000 0.000 0.786 47 I N -5.093 115.439 120.570 -0.063 0.000 3.501 47 I HA 0.397 4.567 4.170 0.000 0.000 0.297 47 I C 0.630 176.684 176.117 -0.105 0.000 1.199 47 I CA -1.451 59.778 61.300 -0.118 0.000 0.987 47 I CB 0.108 38.111 38.000 0.005 0.000 1.365 47 I HN -0.266 nan 8.210 nan 0.000 0.574 48 Y N 0.875 121.229 120.300 0.090 0.000 2.230 48 Y HA 0.492 5.042 4.550 0.000 0.000 0.354 48 Y C 0.951 176.906 175.900 0.093 0.000 1.343 48 Y CA -0.239 57.926 58.100 0.107 0.000 1.693 48 Y CB 0.184 38.662 38.460 0.031 0.000 1.553 48 Y HN 0.653 nan 8.280 nan 0.000 0.599 49 A N 1.400 124.342 122.820 0.203 0.000 2.492 49 A HA 0.302 4.622 4.320 0.000 0.000 0.254 49 A C -0.158 177.519 177.584 0.155 0.000 1.091 49 A CA -0.264 51.832 52.037 0.099 0.000 0.768 49 A CB -0.384 18.463 19.000 -0.256 0.000 1.028 49 A HN 0.642 nan 8.150 nan 0.000 0.498 50 K N 1.097 121.643 120.400 0.243 0.000 2.375 50 K HA 0.509 4.829 4.320 0.000 0.000 0.249 50 K C -1.440 175.323 176.600 0.272 0.000 0.942 50 K CA -0.505 55.914 56.287 0.221 0.000 0.806 50 K CB 2.178 34.758 32.500 0.132 0.000 1.227 50 K HN 0.700 nan 8.250 nan 0.000 0.430 51 c N 2.372 121.060 118.600 0.146 0.000 2.345 51 c HA 0.678 5.248 4.570 0.000 0.000 0.323 51 c C -0.247 173.800 174.090 -0.071 0.000 1.276 51 c CA 0.102 56.413 56.329 -0.029 0.000 1.543 51 c CB -0.056 42.388 42.510 -0.109 0.000 2.211 51 c HN 0.836 nan 8.230 nan 0.000 0.493 56 W N 1.216 122.416 121.300 -0.167 0.000 2.266 56 W HA 0.524 5.184 4.660 0.000 0.000 0.317 56 W C 0.671 177.024 176.519 -0.277 0.000 1.310 56 W CA 0.173 57.420 57.345 -0.164 0.000 1.207 56 W CB 1.445 30.838 29.460 -0.111 0.000 1.199 56 W HN 0.509 nan 8.180 nan 0.000 0.544 60 N N 1.078 119.850 118.700 0.121 0.000 2.521 60 N HA 0.434 5.174 4.740 0.000 0.000 0.269 60 N C -2.147 173.250 175.510 -0.188 0.000 1.079 60 N CA -0.719 52.239 53.050 -0.153 0.000 0.980 60 N CB 3.006 41.277 38.487 -0.360 0.000 1.667 60 N HN 0.707 nan 8.380 nan 0.000 0.498 61 Q N 0.970 120.618 119.800 -0.253 0.000 2.503 61 Q HA 0.337 4.677 4.340 0.000 0.000 0.268 61 Q C -2.058 173.814 176.000 -0.213 0.000 0.982 61 Q CA -0.694 54.982 55.803 -0.212 0.000 0.907 61 Q CB 2.581 31.238 28.738 -0.135 0.000 1.467 61 Q HN 0.821 nan 8.270 nan 0.000 0.394 62 c N 4.493 122.983 118.600 -0.184 0.000 2.482 62 c HA 0.936 5.506 4.570 0.000 0.000 0.317 62 c C -0.636 173.469 174.090 0.025 0.000 1.197 62 c CA -0.219 56.044 56.329 -0.110 0.000 1.432 62 c CB -0.298 42.100 42.510 -0.186 0.000 2.062 62 c HN 0.815 nan 8.230 nan 0.000 0.471 63 I N 1.803 122.432 120.570 0.098 0.000 3.617 63 I HA 0.680 4.850 4.170 0.000 0.000 0.302 63 I C -1.437 174.695 176.117 0.026 0.000 1.193 63 I CA -0.924 60.446 61.300 0.116 0.000 1.095 63 I CB 1.570 39.572 38.000 0.004 0.000 1.333 63 I HN 0.530 nan 8.210 nan 0.000 0.454 64 K N 1.101 121.445 120.400 -0.094 0.000 2.613 64 K HA 0.659 4.979 4.320 0.000 0.000 0.248 64 K C -1.464 175.061 176.600 -0.125 0.000 0.959 64 K CA -0.546 55.644 56.287 -0.162 0.000 0.855 64 K CB 1.531 33.856 32.500 -0.292 0.000 1.143 64 K HN 0.702 nan 8.250 nan 0.000 0.437 65 R N 2.571 122.999 120.500 -0.120 0.000 2.633 65 R HA 0.322 4.662 4.340 0.000 0.000 0.255 65 R C -1.435 174.797 176.300 -0.113 0.000 1.106 65 R CA -0.813 55.223 56.100 -0.107 0.000 0.959 65 R CB 1.572 31.809 30.300 -0.104 0.000 1.259 65 R HN 0.493 nan 8.270 nan 0.000 0.453 66 R N 0.564 121.014 120.500 -0.083 0.000 2.856 66 R HA 0.529 4.869 4.340 0.000 0.000 0.258 66 R C -0.761 175.494 176.300 -0.074 0.000 1.066 66 R CA -0.390 55.669 56.100 -0.068 0.000 1.045 66 R CB 1.274 31.553 30.300 -0.035 0.000 1.178 66 R HN 0.468 nan 8.270 nan 0.000 0.499 67 c N 2.842 121.388 118.600 -0.090 0.000 2.463 67 c HA 0.559 5.129 4.570 0.000 0.000 0.380 67 c C -1.775 172.299 174.090 -0.027 0.000 1.264 67 c CA -1.552 54.663 56.329 -0.190 0.000 2.161 67 c CB 0.073 42.272 42.510 -0.519 0.000 2.515 67 c HN 0.603 nan 8.230 nan 0.000 0.565 68 P HA 0.184 nan 4.420 nan 0.000 0.277 68 P C -0.570 176.918 177.300 0.315 0.000 1.276 68 P CA -0.093 63.115 63.100 0.179 0.000 0.788 68 P CB 0.179 31.989 31.700 0.182 0.000 1.114 69 S N -0.444 115.388 115.700 0.221 0.000 2.568 69 S HA 0.227 4.697 4.470 0.000 0.000 0.282 69 S C -2.087 172.633 174.600 0.200 0.000 1.338 69 S CA -0.845 57.467 58.200 0.187 0.000 1.045 69 S CB -1.162 62.096 63.200 0.096 0.000 0.873 69 S HN 0.317 nan 8.310 nan 0.000 0.516 70 P HA 0.136 nan 4.420 nan 0.000 0.271 70 P C -0.201 177.003 177.300 -0.160 0.000 1.226 70 P CA -0.398 62.608 63.100 -0.156 0.000 0.765 70 P CB 0.304 31.886 31.700 -0.197 0.000 0.835 71 R N 2.287 122.642 120.500 -0.241 0.000 2.480 71 R HA 0.140 4.480 4.340 0.000 0.000 0.303 71 R C -0.677 175.574 176.300 -0.082 0.000 0.985 71 R CA 0.267 56.291 56.100 -0.127 0.000 1.051 71 R CB -0.621 29.600 30.300 -0.132 0.000 0.935 71 R HN 0.367 nan 8.270 nan 0.000 0.410 77 Q N 1.054 120.765 119.800 -0.149 0.000 2.372 77 Q HA 0.588 4.928 4.340 0.000 0.000 0.273 77 Q C -0.202 175.562 176.000 -0.394 0.000 1.078 77 Q CA -1.129 54.520 55.803 -0.255 0.000 0.806 77 Q CB 2.799 31.451 28.738 -0.143 0.000 1.332 77 Q HN 0.595 nan 8.270 nan 0.000 0.435 78 L N -0.167 120.769 121.223 -0.478 0.000 2.309 78 L HA 0.604 4.944 4.340 0.000 0.000 0.282 78 L C -0.542 176.189 176.870 -0.232 0.000 1.036 78 L CA -0.390 54.188 54.840 -0.437 0.000 0.806 78 L CB 1.004 42.742 42.059 -0.535 0.000 1.220 78 L HN 0.625 nan 8.230 nan 0.000 0.429 79 D N 4.038 124.339 120.400 -0.165 0.000 2.736 79 D HA 0.470 5.110 4.640 0.000 0.000 0.293 79 D C 0.283 176.537 176.300 -0.076 0.000 1.241 79 D CA 0.048 53.986 54.000 -0.103 0.000 0.965 79 D CB 1.219 41.971 40.800 -0.080 0.000 0.992 79 D HN 0.372 nan 8.370 nan 0.000 0.510 80 I N -1.503 119.023 120.570 -0.072 0.000 4.339 80 I HA 0.579 4.749 4.170 0.000 0.000 0.228 80 I C 1.297 177.395 176.117 -0.032 0.000 0.920 80 I CA -0.805 60.469 61.300 -0.042 0.000 1.601 80 I CB 0.322 38.306 38.000 -0.028 0.000 1.165 80 I HN 0.211 nan 8.210 nan 0.000 0.377 81 G N -0.516 108.279 108.800 -0.009 0.000 3.535 81 G HA2 0.529 4.489 3.960 0.000 0.000 0.169 81 G HA3 0.529 4.489 3.960 0.000 0.000 0.169 81 G C -0.625 174.295 174.900 0.033 0.000 1.241 81 G CA 0.349 45.449 45.100 0.001 0.000 1.334 81 G HN 0.810 nan 8.290 nan 0.000 0.717 82 G N -0.625 108.205 108.800 0.049 0.000 2.416 82 G HA2 0.650 4.610 3.960 0.000 0.000 0.329 82 G HA3 0.650 4.610 3.960 0.000 0.000 0.329 82 G C -1.622 173.330 174.900 0.086 0.000 1.173 82 G CA -0.304 44.844 45.100 0.080 0.000 0.929 82 G HN 1.014 nan 8.290 nan 0.000 0.475 83 V N 0.839 120.823 119.914 0.116 0.000 3.160 83 V HA 0.433 4.553 4.120 0.000 0.000 0.310 83 V C -0.234 175.895 176.094 0.058 0.000 1.181 83 V CA -0.665 61.687 62.300 0.086 0.000 1.047 83 V CB 2.325 34.209 31.823 0.102 0.000 1.068 83 V HN 0.806 nan 8.190 nan 0.000 0.441 84 D N 1.407 121.839 120.400 0.053 0.000 2.188 84 D HA 0.046 4.686 4.640 0.000 0.000 0.239 84 D C 0.512 176.866 176.300 0.091 0.000 1.059 84 D CA 1.859 55.893 54.000 0.057 0.000 0.931 84 D CB 0.330 41.170 40.800 0.068 0.000 1.011 84 D HN 0.519 nan 8.370 nan 0.000 0.424 85 F N -0.599 119.296 119.950 -0.091 0.000 3.083 85 F HA 0.365 4.892 4.527 0.000 0.000 0.355 85 F C -0.378 175.392 175.800 -0.051 0.000 1.194 85 F CA -0.178 57.745 58.000 -0.128 0.000 1.027 85 F CB 1.013 39.937 39.000 -0.127 0.000 1.386 85 F HN -0.014 nan 8.300 nan 0.000 0.513 86 G N 1.769 110.579 108.800 0.017 0.000 3.302 86 G HA2 0.508 4.468 3.960 0.000 0.000 0.338 86 G HA3 0.508 4.468 3.960 0.000 0.000 0.338 86 G C -1.245 173.657 174.900 0.002 0.000 1.405 86 G CA -0.018 45.062 45.100 -0.033 0.000 1.090 86 G HN 0.720 nan 8.290 nan 0.000 0.482 87 S N -0.249 115.450 115.700 -0.003 0.000 2.606 87 S HA 0.590 5.060 4.470 0.000 0.000 0.290 87 S C -0.710 173.888 174.600 -0.004 0.000 1.103 87 S CA -0.559 57.650 58.200 0.016 0.000 0.870 87 S CB 1.054 64.275 63.200 0.036 0.000 1.077 87 S HN 1.246 nan 8.310 nan 0.000 0.448 88 S N 2.876 118.523 115.700 -0.087 0.000 2.433 88 S HA 0.696 5.166 4.470 0.000 0.000 0.310 88 S C 0.243 174.741 174.600 -0.169 0.000 1.097 88 S CA -0.922 57.093 58.200 -0.308 0.000 1.103 88 S CB 0.527 63.389 63.200 -0.563 0.000 0.992 88 S HN 1.159 nan 8.310 nan 0.000 0.469 89 I N 0.980 121.488 120.570 -0.103 0.000 2.331 89 I HA 0.438 4.608 4.170 0.000 0.000 0.292 89 I C -0.308 175.767 176.117 -0.069 0.000 0.998 89 I CA -0.504 60.747 61.300 -0.082 0.000 1.267 89 I CB 0.131 38.066 38.000 -0.107 0.000 1.386 89 I HN 0.453 nan 8.210 nan 0.000 0.476 90 T N 6.027 120.529 114.554 -0.087 0.000 2.845 90 T HA 0.430 4.780 4.350 0.000 0.000 0.288 90 T C -0.550 174.121 174.700 -0.049 0.000 0.980 90 T CA -0.018 62.066 62.100 -0.027 0.000 1.071 90 T CB 0.631 69.476 68.868 -0.038 0.000 0.941 90 T HN 0.348 nan 8.240 nan 0.000 0.487 91 Y N 2.195 122.440 120.300 -0.092 0.000 2.320 91 Y HA 0.401 4.951 4.550 0.000 0.000 0.334 91 Y C 0.952 176.802 175.900 -0.085 0.000 1.055 91 Y CA -0.592 57.449 58.100 -0.099 0.000 1.143 91 Y CB 1.130 39.525 38.460 -0.107 0.000 1.193 91 Y HN 0.667 nan 8.280 nan 0.000 0.477 92 S N 2.842 118.533 115.700 -0.015 0.000 2.437 92 S HA 0.760 5.230 4.470 0.000 0.000 0.305 92 S C -0.727 173.848 174.600 -0.041 0.000 1.109 92 S CA -0.696 57.488 58.200 -0.028 0.000 1.099 92 S CB 0.448 63.616 63.200 -0.053 0.000 1.004 92 S HN 0.603 nan 8.310 nan 0.000 0.475 93 c N 2.850 121.421 118.600 -0.048 0.000 2.719 93 c HA 0.646 5.216 4.570 0.000 0.000 0.327 93 c C 0.094 174.141 174.090 -0.071 0.000 1.238 93 c CA -0.956 55.308 56.329 -0.109 0.000 1.727 93 c CB 1.192 43.630 42.510 -0.119 0.000 2.256 93 c HN 0.972 nan 8.230 nan 0.000 0.489 94 N N 0.518 119.166 118.700 -0.086 0.000 2.473 94 N HA 0.369 5.110 4.740 0.000 0.000 0.291 94 N C -0.255 175.291 175.510 0.061 0.000 1.083 94 N CA -0.098 52.963 53.050 0.019 0.000 0.951 94 N CB 0.790 39.333 38.487 0.093 0.000 1.164 94 N HN 0.798 nan 8.380 nan 0.000 0.480 95 S N 0.152 115.886 115.700 0.057 0.000 3.361 95 S HA 0.271 4.741 4.470 0.000 0.000 0.396 95 S C 0.987 175.622 174.600 0.059 0.000 1.165 95 S CA 0.343 58.566 58.200 0.039 0.000 1.192 95 S CB -0.735 62.488 63.200 0.038 0.000 0.843 95 S HN 0.851 nan 8.310 nan 0.000 0.528 96 G N 2.644 111.444 108.800 0.001 0.000 2.033 96 G HA2 0.070 4.030 3.960 0.000 0.000 0.088 96 G HA3 0.070 4.030 3.960 0.000 0.000 0.088 96 G C -0.725 174.090 174.900 -0.142 0.000 0.790 96 G CA -0.605 44.474 45.100 -0.035 0.000 1.131 96 G HN 0.583 nan 8.290 nan 0.000 0.361 97 Y N 3.554 123.735 120.300 -0.198 0.000 2.903 97 Y HA 0.346 4.896 4.550 0.000 0.000 0.338 97 Y C 1.157 176.911 175.900 -0.243 0.000 1.265 97 Y CA 0.467 58.465 58.100 -0.170 0.000 1.532 97 Y CB 0.104 38.480 38.460 -0.140 0.000 1.293 97 Y HN 0.274 nan 8.280 nan 0.000 0.609 98 H N 2.934 122.066 119.070 0.103 0.000 2.492 98 H HA 0.343 4.899 4.556 0.000 0.000 0.345 98 H C -0.546 174.792 175.328 0.016 0.000 1.136 98 H CA -0.957 55.117 56.048 0.042 0.000 1.202 98 H CB 1.628 31.398 29.762 0.014 0.000 1.524 98 H HN 0.493 nan 8.280 nan 0.000 0.506 99 L N 3.635 124.924 121.223 0.111 0.000 2.410 99 L HA 0.124 4.464 4.340 0.000 0.000 0.273 99 L C 0.276 177.153 176.870 0.012 0.000 1.144 99 L CA -0.068 54.781 54.840 0.016 0.000 0.863 99 L CB 0.248 42.294 42.059 -0.022 0.000 1.140 99 L HN 0.386 nan 8.230 nan 0.000 0.463 100 I N 3.924 124.479 120.570 -0.024 0.000 2.310 100 I HA 0.630 4.800 4.170 0.000 0.000 0.287 100 I C 0.657 176.744 176.117 -0.051 0.000 1.073 100 I CA -0.048 61.236 61.300 -0.026 0.000 1.216 100 I CB 0.495 38.482 38.000 -0.022 0.000 1.415 100 I HN 0.736 nan 8.210 nan 0.000 0.480 101 G N 4.049 112.825 108.800 -0.040 0.000 2.369 101 G HA2 -0.027 3.933 3.960 0.000 0.000 0.307 101 G HA3 -0.027 3.933 3.960 0.000 0.000 0.307 101 G C -1.327 173.557 174.900 -0.026 0.000 1.327 101 G CA -0.907 44.169 45.100 -0.040 0.000 0.963 101 G HN 0.428 nan 8.290 nan 0.000 0.590 102 E N -0.053 120.142 120.200 -0.008 0.000 2.415 102 E HA 0.324 4.674 4.350 0.000 0.000 0.262 102 E C -0.091 176.512 176.600 0.004 0.000 1.038 102 E CA 0.339 56.747 56.400 0.014 0.000 0.921 102 E CB 1.124 30.851 29.700 0.045 0.000 0.950 102 E HN 0.507 nan 8.360 nan 0.000 0.438 103 S N 4.454 120.164 115.700 0.016 0.000 2.695 103 S HA 0.326 4.796 4.470 0.000 0.000 0.275 103 S C -0.897 173.715 174.600 0.021 0.000 1.203 103 S CA -0.382 57.824 58.200 0.011 0.000 1.061 103 S CB -0.363 62.848 63.200 0.018 0.000 1.152 103 S HN 0.436 nan 8.310 nan 0.000 0.495 104 K N 1.930 122.338 120.400 0.014 0.000 2.946 104 K HA 0.056 4.376 4.320 0.000 0.000 0.335 104 K C -1.663 174.925 176.600 -0.021 0.000 1.251 104 K CA -0.225 56.043 56.287 -0.031 0.000 1.007 104 K CB 0.707 33.151 32.500 -0.094 0.000 1.323 104 K HN 0.412 nan 8.250 nan 0.000 0.419 105 S N 2.206 117.895 115.700 -0.017 0.000 2.482 105 S HA 0.689 5.159 4.470 0.000 0.000 0.303 105 S C -1.390 173.259 174.600 0.081 0.000 1.091 105 S CA -0.541 57.713 58.200 0.091 0.000 1.057 105 S CB 0.591 63.893 63.200 0.169 0.000 1.031 105 S HN 0.355 nan 8.310 nan 0.000 0.485 106 Y N -0.084 120.362 120.300 0.243 0.000 2.570 106 Y HA 0.500 5.050 4.550 0.000 0.000 0.345 106 Y C 0.300 176.370 175.900 0.284 0.000 1.014 106 Y CA -1.072 57.156 58.100 0.213 0.000 1.063 106 Y CB 0.953 39.436 38.460 0.039 0.000 1.272 106 Y HN 0.664 nan 8.280 nan 0.000 0.477 107 c N 2.973 121.677 118.600 0.174 0.000 2.435 107 c HA 0.264 4.834 4.570 0.000 0.000 0.375 107 c C 0.288 174.341 174.090 -0.062 0.000 1.281 107 c CA -0.457 55.755 56.329 -0.196 0.000 1.963 107 c CB -0.697 41.384 42.510 -0.716 0.000 2.490 107 c HN 0.695 nan 8.230 nan 0.000 0.557 108 E N 3.732 123.949 120.200 0.028 0.000 2.585 108 E HA 0.049 4.399 4.350 0.000 0.000 0.252 108 E C -0.408 176.255 176.600 0.105 0.000 0.981 108 E CA 0.299 56.725 56.400 0.044 0.000 0.943 108 E CB 0.397 30.134 29.700 0.062 0.000 0.923 108 E HN 0.619 nan 8.360 nan 0.000 0.486 109 L N 1.316 122.541 121.223 0.003 0.000 2.290 109 L HA 0.654 4.994 4.340 0.000 0.000 0.284 109 L C 0.530 177.488 176.870 0.146 0.000 1.078 109 L CA -0.334 54.561 54.840 0.091 0.000 0.815 109 L CB 1.460 43.428 42.059 -0.152 0.000 1.162 109 L HN 0.339 nan 8.230 nan 0.000 0.435 113 G N 2.013 110.401 108.800 -0.688 0.000 2.935 113 G HA2 0.082 4.042 3.960 0.000 0.000 0.222 113 G HA3 0.082 4.042 3.960 0.000 0.000 0.222 113 G C 0.353 174.787 174.900 -0.777 0.000 1.258 113 G CA 1.577 46.317 45.100 -0.599 0.000 0.772 113 G HN 1.039 nan 8.290 nan 0.000 0.765 114 S N -2.985 112.302 115.700 -0.689 0.000 2.744 114 S HA 0.478 4.948 4.470 0.000 0.000 0.284 114 S C -0.799 173.689 174.600 -0.185 0.000 0.979 114 S CA -0.520 57.468 58.200 -0.353 0.000 0.870 114 S CB 1.214 64.324 63.200 -0.149 0.000 1.094 114 S HN 0.555 nan 8.310 nan 0.000 0.458 115 M N 1.277 120.834 119.600 -0.072 0.000 3.572 115 M HA 0.588 5.068 4.480 0.000 0.000 0.339 115 M C -1.237 175.017 176.300 -0.076 0.000 1.556 115 M CA -0.542 54.725 55.300 -0.055 0.000 0.778 115 M CB 1.270 33.861 32.600 -0.016 0.000 2.186 115 M HN 0.534 nan 8.290 nan 0.000 0.437 116 V N 0.262 120.162 119.914 -0.024 0.000 2.953 116 V HA 0.180 4.300 4.120 0.000 0.000 0.304 116 V C -0.540 175.581 176.094 0.046 0.000 1.073 116 V CA -0.542 61.771 62.300 0.022 0.000 1.064 116 V CB 0.583 32.459 31.823 0.089 0.000 1.047 116 V HN 0.772 nan 8.190 nan 0.000 0.478 117 W N 1.522 122.865 121.300 0.071 0.000 2.034 117 W HA 0.229 4.889 4.660 0.000 0.000 0.357 117 W C 1.450 178.006 176.519 0.061 0.000 1.326 117 W CA 0.129 57.520 57.345 0.077 0.000 1.318 117 W CB -0.013 29.492 29.460 0.076 0.000 1.193 117 W HN 0.596 nan 8.180 nan 0.000 0.620 118 N N 1.172 120.082 118.700 0.349 0.000 2.234 118 N HA 0.082 4.822 4.740 0.000 0.000 0.217 118 N C -2.034 173.569 175.510 0.155 0.000 1.028 118 N CA 0.096 53.267 53.050 0.202 0.000 1.080 118 N CB -1.589 36.999 38.487 0.168 0.000 1.341 118 N HN 0.025 nan 8.380 nan 0.000 0.574 119 P HA 0.142 nan 4.420 nan 0.000 0.270 119 P C -0.072 177.207 177.300 -0.034 0.000 1.242 119 P CA 0.646 63.754 63.100 0.014 0.000 0.768 119 P CB 1.181 32.859 31.700 -0.036 0.000 0.820 120 E N 2.350 122.530 120.200 -0.033 0.000 2.652 120 E HA 0.050 4.400 4.350 0.000 0.000 0.197 120 E C 1.495 178.061 176.600 -0.057 0.000 0.936 120 E CA 0.320 56.687 56.400 -0.055 0.000 1.638 120 E CB 0.137 29.848 29.700 0.018 0.000 1.884 120 E HN 0.285 nan 8.360 nan 0.000 1.005 121 A N 2.286 125.087 122.820 -0.032 0.000 1.933 121 A HA 0.040 4.360 4.320 0.000 0.000 0.218 121 A C -1.236 176.319 177.584 -0.049 0.000 1.175 121 A CA 0.865 52.884 52.037 -0.029 0.000 0.628 121 A CB -1.393 17.599 19.000 -0.014 0.000 0.814 121 A HN 0.212 nan 8.150 nan 0.000 0.444 122 P HA 0.526 nan 4.420 nan 0.000 0.286 122 P C -0.919 176.305 177.300 -0.128 0.000 1.269 122 P CA -0.213 62.838 63.100 -0.082 0.000 0.787 122 P CB 1.163 32.816 31.700 -0.079 0.000 0.920 123 I N 1.679 122.190 120.570 -0.098 0.000 2.982 123 I HA 0.384 4.554 4.170 0.000 0.000 0.312 123 I C 0.138 176.205 176.117 -0.083 0.000 1.041 123 I CA -1.130 60.103 61.300 -0.112 0.000 1.053 123 I CB 0.857 38.814 38.000 -0.072 0.000 1.248 123 I HN 0.307 nan 8.210 nan 0.000 0.471 124 c N 2.523 121.070 118.600 -0.089 0.000 2.281 124 c HA 0.674 5.244 4.570 0.000 0.000 0.336 124 c C -0.038 174.098 174.090 0.076 0.000 1.217 124 c CA 0.387 56.693 56.329 -0.039 0.000 1.730 124 c CB -1.734 40.716 42.510 -0.101 0.000 2.338 124 c HN 0.892 nan 8.230 nan 0.000 0.521 128 K N 2.249 122.416 120.400 -0.389 0.000 2.575 128 K HA 0.901 5.221 4.320 0.000 0.000 0.279 128 K C -1.357 174.978 176.600 -0.442 0.000 0.969 128 K CA -0.583 55.333 56.287 -0.618 0.000 0.868 128 K CB 1.904 33.606 32.500 -1.330 0.000 1.457 128 K HN 0.223 nan 8.250 nan 0.000 0.426 129 c N 1.319 119.719 118.600 -0.333 0.000 2.507 129 c HA 0.557 5.127 4.570 0.000 0.000 0.319 129 c C -0.548 173.569 174.090 0.045 0.000 1.208 129 c CA -0.507 55.705 56.329 -0.196 0.000 1.619 129 c CB 1.346 43.819 42.510 -0.063 0.000 2.230 129 c HN 0.793 nan 8.230 nan 0.000 0.492 130 Q N 0.303 120.184 119.800 0.135 0.000 2.427 130 Q HA 0.425 4.765 4.340 0.000 0.000 0.232 130 Q C -0.134 176.188 176.000 0.537 0.000 1.018 130 Q CA -0.385 55.677 55.803 0.432 0.000 0.965 130 Q CB 1.553 30.477 28.738 0.309 0.000 1.232 130 Q HN 0.738 nan 8.270 nan 0.000 0.510 131 S N 1.479 117.451 115.700 0.454 0.000 2.481 131 S HA 0.225 4.695 4.470 0.000 0.000 0.276 131 S C -2.311 172.291 174.600 0.003 0.000 1.247 131 S CA -1.265 56.957 58.200 0.036 0.000 1.053 131 S CB 0.126 63.196 63.200 -0.216 0.000 0.925 131 S HN 0.167 nan 8.310 nan 0.000 0.491 132 P HA 0.064 nan 4.420 nan 0.000 0.259 132 P C -2.422 174.562 177.300 -0.526 0.000 1.163 132 P CA -0.632 62.169 63.100 -0.497 0.000 0.760 132 P CB -0.322 30.937 31.700 -0.735 0.000 0.762 133 P HA 0.017 nan 4.420 nan 0.000 0.271 133 P C -0.277 177.003 177.300 -0.034 0.000 1.216 133 P CA -0.082 62.957 63.100 -0.102 0.000 0.776 133 P CB 0.427 32.117 31.700 -0.016 0.000 0.881 134 S N 3.218 118.937 115.700 0.032 0.000 2.533 134 S HA 0.305 4.775 4.470 0.000 0.000 0.282 134 S C 0.807 175.427 174.600 0.032 0.000 1.304 134 S CA -0.635 57.631 58.200 0.110 0.000 1.063 134 S CB -0.470 62.792 63.200 0.103 0.000 0.881 134 S HN 0.429 nan 8.310 nan 0.000 0.493 135 I N 0.642 121.220 120.570 0.013 0.000 3.432 135 I HA 0.383 4.553 4.170 0.000 0.000 0.291 135 I C 1.502 177.571 176.117 -0.081 0.000 1.127 135 I CA -0.952 60.291 61.300 -0.096 0.000 0.962 135 I CB -0.210 37.657 38.000 -0.221 0.000 1.550 135 I HN 0.561 nan 8.210 nan 0.000 0.736 136 S N 0.687 116.324 115.700 -0.104 0.000 2.414 136 S HA -0.213 4.257 4.470 0.000 0.000 0.225 136 S C 0.693 175.225 174.600 -0.114 0.000 1.041 136 S CA 2.025 60.171 58.200 -0.090 0.000 1.114 136 S CB -0.686 62.464 63.200 -0.085 0.000 1.064 136 S HN 0.765 nan 8.310 nan 0.000 0.420 137 N N 0.800 119.378 118.700 -0.202 0.000 2.844 137 N HA 0.545 5.285 4.740 0.000 0.000 0.268 137 N C -0.576 174.706 175.510 -0.381 0.000 1.574 137 N CA -0.080 52.794 53.050 -0.293 0.000 0.838 137 N CB 1.393 39.650 38.487 -0.383 0.000 1.177 137 N HN 0.411 nan 8.380 nan 0.000 0.495 138 G N 0.320 109.005 108.800 -0.191 0.000 2.698 138 G HA2 0.618 4.579 3.960 0.000 0.000 0.293 138 G HA3 0.618 4.579 3.960 0.000 0.000 0.293 138 G C -1.104 173.797 174.900 0.002 0.000 1.437 138 G CA -0.609 44.424 45.100 -0.112 0.000 0.852 138 G HN 0.157 nan 8.290 nan 0.000 0.499 139 R N -0.955 119.561 120.500 0.027 0.000 2.902 139 R HA 0.696 5.036 4.340 0.000 0.000 0.258 139 R C -0.655 175.674 176.300 0.048 0.000 1.071 139 R CA -0.958 55.143 56.100 0.001 0.000 1.024 139 R CB 1.422 31.668 30.300 -0.091 0.000 1.184 139 R HN 0.868 nan 8.270 nan 0.000 0.492 140 H N -1.440 117.562 119.070 -0.114 0.000 2.505 140 H HA 0.554 5.110 4.556 0.000 0.000 0.338 140 H C -0.975 174.229 175.328 -0.207 0.000 1.057 140 H CA -0.832 55.036 56.048 -0.300 0.000 1.202 140 H CB 1.096 30.571 29.762 -0.478 0.000 1.466 140 H HN 0.203 nan 8.280 nan 0.000 0.499 141 N N 2.385 120.999 118.700 -0.143 0.000 2.354 141 N HA 0.518 5.258 4.740 0.000 0.000 0.287 141 N C -0.882 174.574 175.510 -0.090 0.000 1.016 141 N CA -0.518 52.454 53.050 -0.130 0.000 0.871 141 N CB 2.340 40.743 38.487 -0.140 0.000 1.299 141 N HN 0.947 nan 8.380 nan 0.000 0.482 142 G N 0.709 109.487 108.800 -0.037 0.000 2.692 142 G HA2 0.336 4.296 3.960 0.000 0.000 0.291 142 G HA3 0.336 4.296 3.960 0.000 0.000 0.291 142 G C -0.333 174.584 174.900 0.027 0.000 1.423 142 G CA -0.369 44.767 45.100 0.061 0.000 0.843 142 G HN 0.413 nan 8.290 nan 0.000 0.486 143 Y N 0.259 120.653 120.300 0.156 0.000 2.092 143 Y HA 0.002 4.552 4.550 0.000 0.000 0.282 143 Y C 2.266 178.228 175.900 0.104 0.000 1.126 143 Y CA 1.775 59.934 58.100 0.100 0.000 1.111 143 Y CB 0.087 38.593 38.460 0.076 0.000 0.987 143 Y HN 0.634 nan 8.280 nan 0.000 0.489 144 E N 0.092 120.504 120.200 0.354 0.000 3.751 144 E HA 0.139 4.489 4.350 0.000 0.000 0.281 144 E C -0.266 176.302 176.600 -0.053 0.000 1.086 144 E CA -0.271 56.219 56.400 0.149 0.000 1.579 144 E CB 0.264 30.066 29.700 0.169 0.000 1.666 144 E HN 0.138 nan 8.360 nan 0.000 0.655 145 D N -0.535 119.718 120.400 -0.246 0.000 3.387 145 D HA 0.221 4.861 4.640 0.000 0.000 0.216 145 D C 0.061 175.902 176.300 -0.765 0.000 1.147 145 D CA -0.328 53.353 54.000 -0.531 0.000 1.258 145 D CB -0.290 40.186 40.800 -0.540 0.000 0.945 145 D HN 0.203 nan 8.370 nan 0.000 0.225 146 F N 1.389 121.166 119.950 -0.290 0.000 2.571 146 F HA 0.073 4.600 4.527 0.000 0.000 0.384 146 F C -0.117 175.617 175.800 -0.110 0.000 1.058 146 F CA -0.206 57.684 58.000 -0.182 0.000 1.200 146 F CB -0.344 38.685 39.000 0.048 0.000 1.077 146 F HN 0.058 nan 8.300 nan 0.000 0.558 147 Y N 2.439 122.908 120.300 0.281 0.000 2.931 147 Y HA 0.435 4.985 4.550 0.000 0.000 0.330 147 Y C 0.851 176.833 175.900 0.136 0.000 1.115 147 Y CA -0.829 57.384 58.100 0.189 0.000 1.283 147 Y CB -0.530 38.025 38.460 0.158 0.000 1.215 147 Y HN 0.946 nan 8.280 nan 0.000 0.534 148 T N -1.236 113.463 114.554 0.241 0.000 14.043 148 T HA -0.381 3.969 4.350 0.000 0.000 0.422 148 T C 0.184 174.905 174.700 0.035 0.000 1.438 148 T CA 1.682 63.855 62.100 0.122 0.000 2.348 148 T CB -1.060 67.867 68.868 0.098 0.000 2.748 148 T HN 0.583 nan 8.240 nan 0.000 0.266 149 D N 0.448 120.849 120.400 0.002 0.000 3.107 149 D HA 0.535 5.175 4.640 0.000 0.000 0.197 149 D C 1.029 177.328 176.300 -0.002 0.000 1.221 149 D CA 0.510 54.485 54.000 -0.042 0.000 1.209 149 D CB -0.016 40.750 40.800 -0.057 0.000 1.096 149 D HN 1.092 nan 8.370 nan 0.000 0.456 150 G N -0.220 108.579 108.800 -0.002 0.000 2.298 150 G HA2 0.433 4.393 3.960 0.000 0.000 0.263 150 G HA3 0.433 4.393 3.960 0.000 0.000 0.263 150 G C -0.400 174.519 174.900 0.032 0.000 1.229 150 G CA 0.589 45.698 45.100 0.015 0.000 0.976 150 G HN 0.437 nan 8.290 nan 0.000 0.459 151 S N 0.338 116.067 115.700 0.048 0.000 2.625 151 S HA 0.627 5.097 4.470 0.000 0.000 0.271 151 S C -0.914 173.701 174.600 0.024 0.000 1.161 151 S CA -0.895 57.326 58.200 0.035 0.000 0.820 151 S CB 1.851 65.084 63.200 0.054 0.000 1.137 151 S HN 0.621 nan 8.310 nan 0.000 0.470 152 V N 1.718 121.618 119.914 -0.024 0.000 2.407 152 V HA 0.566 4.686 4.120 0.000 0.000 0.278 152 V C -0.349 175.683 176.094 -0.105 0.000 1.037 152 V CA -0.579 61.708 62.300 -0.022 0.000 0.900 152 V CB 1.047 32.861 31.823 -0.016 0.000 0.983 152 V HN 0.772 nan 8.190 nan 0.000 0.459 153 V N 3.610 123.506 119.914 -0.031 0.000 2.483 153 V HA 0.588 4.708 4.120 0.000 0.000 0.295 153 V C 0.203 176.287 176.094 -0.018 0.000 1.035 153 V CA -0.379 61.869 62.300 -0.087 0.000 0.896 153 V CB 1.792 33.658 31.823 0.072 0.000 0.986 153 V HN 0.932 nan 8.190 nan 0.000 0.447 154 T N 3.686 118.185 114.554 -0.092 0.000 2.829 154 T HA 0.697 5.047 4.350 0.000 0.000 0.280 154 T C -1.109 173.563 174.700 -0.046 0.000 0.999 154 T CA -0.342 61.745 62.100 -0.022 0.000 0.983 154 T CB 1.232 70.054 68.868 -0.077 0.000 0.968 154 T HN 0.468 nan 8.240 nan 0.000 0.446 155 Y N 0.386 120.686 120.300 0.000 0.000 2.562 155 Y HA 0.628 5.178 4.550 0.000 0.000 0.343 155 Y C 0.562 176.473 175.900 0.019 0.000 1.025 155 Y CA -0.603 57.502 58.100 0.008 0.000 1.082 155 Y CB 2.289 40.742 38.460 -0.012 0.000 1.264 155 Y HN 0.613 nan 8.280 nan 0.000 0.478 156 S N 0.277 116.074 115.700 0.162 0.000 2.648 156 S HA 0.759 5.229 4.470 0.000 0.000 0.305 156 S C -1.185 173.453 174.600 0.063 0.000 1.094 156 S CA -0.566 57.683 58.200 0.083 0.000 0.983 156 S CB 1.434 64.637 63.200 0.004 0.000 1.101 156 S HN 0.664 nan 8.310 nan 0.000 0.514 157 c N 1.306 119.928 118.600 0.036 0.000 2.913 157 c HA 0.579 5.149 4.570 0.000 0.000 0.322 157 c C 0.382 174.477 174.090 0.007 0.000 1.292 157 c CA -1.079 55.238 56.329 -0.020 0.000 1.649 157 c CB 1.332 43.852 42.510 0.016 0.000 2.139 157 c HN 0.855 nan 8.230 nan 0.000 0.475 164 I N 1.704 121.949 120.570 -0.543 0.000 2.362 164 I HA 0.853 5.023 4.170 0.000 0.000 0.289 164 I C 0.632 176.598 176.117 -0.251 0.000 0.994 164 I CA -0.187 60.886 61.300 -0.379 0.000 1.158 164 I CB 0.985 38.846 38.000 -0.231 0.000 1.315 164 I HN 0.715 nan 8.210 nan 0.000 0.451 165 G N 4.639 113.342 108.800 -0.160 0.000 2.490 165 G HA2 0.204 4.164 3.960 0.000 0.000 0.308 165 G HA3 0.204 4.164 3.960 0.000 0.000 0.308 165 G C -0.290 174.624 174.900 0.023 0.000 1.286 165 G CA -0.330 44.751 45.100 -0.032 0.000 0.825 165 G HN 0.463 nan 8.290 nan 0.000 0.479 166 N N -0.840 117.889 118.700 0.048 0.000 2.297 166 N HA 0.168 4.908 4.740 0.000 0.000 0.204 166 N C 1.230 176.784 175.510 0.073 0.000 1.036 166 N CA 1.764 54.841 53.050 0.044 0.000 0.991 166 N CB 0.359 38.867 38.487 0.035 0.000 1.198 166 N HN 0.911 nan 8.380 nan 0.000 0.515 167 S N -1.466 114.273 115.700 0.066 0.000 2.646 167 S HA 0.598 5.068 4.470 0.000 0.000 0.217 167 S C -0.290 174.332 174.600 0.038 0.000 0.836 167 S CA -0.190 58.038 58.200 0.046 0.000 1.094 167 S CB -0.009 63.200 63.200 0.015 0.000 1.557 167 S HN 0.742 nan 8.310 nan 0.000 0.449 168 G N 0.365 109.207 108.800 0.070 0.000 2.321 168 G HA2 0.345 4.305 3.960 0.000 0.000 0.339 168 G HA3 0.345 4.305 3.960 0.000 0.000 0.339 168 G C -1.526 173.434 174.900 0.101 0.000 1.518 168 G CA -0.404 44.739 45.100 0.071 0.000 0.994 168 G HN 0.873 nan 8.290 nan 0.000 0.668 169 V N 0.929 120.923 119.914 0.134 0.000 2.427 169 V HA 0.720 4.840 4.120 0.000 0.000 0.286 169 V C 0.176 176.399 176.094 0.215 0.000 1.034 169 V CA -0.691 61.721 62.300 0.187 0.000 0.893 169 V CB 1.340 33.310 31.823 0.244 0.000 0.982 169 V HN 0.857 nan 8.190 nan 0.000 0.452 170 L N 5.424 126.773 121.223 0.210 0.000 2.329 170 L HA 0.788 5.128 4.340 0.000 0.000 0.279 170 L C -0.551 176.432 176.870 0.189 0.000 1.014 170 L CA 0.095 55.036 54.840 0.169 0.000 0.814 170 L CB 1.561 43.678 42.059 0.096 0.000 1.257 170 L HN 0.890 nan 8.230 nan 0.000 0.424 171 c N 2.795 121.465 118.600 0.117 0.000 2.482 171 c HA 0.785 5.355 4.570 0.000 0.000 0.317 171 c C -0.078 173.968 174.090 -0.073 0.000 1.197 171 c CA -0.284 56.020 56.329 -0.041 0.000 1.432 171 c CB 1.213 43.597 42.510 -0.210 0.000 2.062 171 c HN 0.862 nan 8.230 nan 0.000 0.471 172 S N 3.003 118.639 115.700 -0.107 0.000 2.472 172 S HA 0.563 5.033 4.470 0.000 0.000 0.191 172 S C 0.363 174.898 174.600 -0.109 0.000 1.244 172 S CA 0.621 58.770 58.200 -0.085 0.000 1.227 172 S CB -0.450 62.724 63.200 -0.042 0.000 1.381 172 S HN 2.323 nan 8.310 nan 0.000 0.394 173 G N 0.364 109.067 108.800 -0.162 0.000 2.200 173 G HA2 0.264 4.224 3.960 0.000 0.000 0.145 173 G HA3 0.264 4.224 3.960 0.000 0.000 0.145 173 G C 0.629 175.402 174.900 -0.211 0.000 1.021 173 G CA 0.012 45.010 45.100 -0.169 0.000 0.720 173 G HN 1.696 nan 8.290 nan 0.000 0.494 174 G N -0.742 107.887 108.800 -0.285 0.000 2.932 174 G HA2 0.313 4.273 3.960 0.000 0.000 0.180 174 G HA3 0.313 4.273 3.960 0.000 0.000 0.180 174 G C -0.604 174.107 174.900 -0.315 0.000 1.072 174 G CA 0.422 45.330 45.100 -0.321 0.000 0.997 174 G HN 1.055 nan 8.290 nan 0.000 0.541 175 E N -1.152 118.791 120.200 -0.429 0.000 2.537 175 E HA 0.352 4.702 4.350 0.000 0.000 0.301 175 E C -1.165 175.247 176.600 -0.314 0.000 0.990 175 E CA -0.850 55.370 56.400 -0.299 0.000 0.828 175 E CB 1.479 31.101 29.700 -0.131 0.000 1.243 175 E HN 0.283 nan 8.360 nan 0.000 0.414 176 W N 2.197 123.513 121.300 0.026 0.000 2.391 176 W HA 0.377 5.037 4.660 0.000 0.000 0.311 176 W C 0.195 176.727 176.519 0.021 0.000 1.087 176 W CA -0.663 56.705 57.345 0.038 0.000 1.209 176 W CB 1.630 31.123 29.460 0.055 0.000 1.273 176 W HN 0.375 nan 8.180 nan 0.000 0.482 177 S N 1.831 117.668 115.700 0.230 0.000 2.060 177 S HA 0.467 4.937 4.470 0.000 0.000 0.156 177 S C -1.066 173.599 174.600 0.108 0.000 1.690 177 S CA -0.644 57.635 58.200 0.131 0.000 1.238 177 S CB 0.528 63.773 63.200 0.075 0.000 1.150 177 S HN 0.527 nan 8.310 nan 0.000 0.437 178 D N 1.591 122.052 120.400 0.102 0.000 2.969 178 D HA 0.134 4.774 4.640 0.000 0.000 0.127 178 D C -3.145 173.163 176.300 0.014 0.000 0.974 178 D CA -0.117 53.917 54.000 0.056 0.000 1.703 178 D CB 0.930 41.768 40.800 0.064 0.000 1.540 178 D HN 0.295 nan 8.370 nan 0.000 0.821 179 P HA 0.328 nan 4.420 nan 0.000 0.281 179 P C -2.618 174.579 177.300 -0.172 0.000 1.286 179 P CA -1.320 61.714 63.100 -0.108 0.000 0.772 179 P CB 0.618 32.272 31.700 -0.077 0.000 0.862 180 P HA 0.202 nan 4.420 nan 0.000 0.287 180 P C -0.667 176.444 177.300 -0.315 0.000 1.281 180 P CA -0.007 62.888 63.100 -0.342 0.000 0.781 180 P CB 0.741 32.081 31.700 -0.600 0.000 0.903 181 T N 0.408 114.821 114.554 -0.236 0.000 2.841 181 T HA 0.374 4.724 4.350 0.000 0.000 0.283 181 T C -0.446 174.149 174.700 -0.175 0.000 1.000 181 T CA -0.581 61.403 62.100 -0.192 0.000 0.977 181 T CB 0.510 69.293 68.868 -0.142 0.000 0.979 181 T HN 0.341 nan 8.240 nan 0.000 0.446 182 c N 4.090 122.595 118.600 -0.160 0.000 2.223 182 c HA 0.590 5.160 4.570 0.000 0.000 0.324 182 c C 0.359 174.510 174.090 0.102 0.000 1.196 182 c CA -0.531 55.726 56.329 -0.120 0.000 1.628 182 c CB -0.771 41.508 42.510 -0.385 0.000 2.229 182 c HN 0.780 nan 8.230 nan 0.000 0.486 188 P HA 0.318 nan 4.420 nan 0.000 0.280 188 P C -0.792 176.796 177.300 0.481 0.000 1.272 188 P CA -0.115 63.187 63.100 0.337 0.000 0.819 188 P CB 0.489 32.355 31.700 0.277 0.000 1.122 189 H N 0.987 120.227 119.070 0.284 0.000 3.157 189 H HA 0.048 4.604 4.556 0.000 0.000 0.299 189 H C -1.433 173.966 175.328 0.117 0.000 0.961 189 H CA -0.402 55.778 56.048 0.221 0.000 1.428 189 H CB -0.720 29.108 29.762 0.109 0.000 1.459 189 H HN 0.281 nan 8.280 nan 0.000 0.566 190 P HA -0.027 nan 4.420 nan 0.000 0.267 190 P C -0.440 176.801 177.300 -0.098 0.000 1.205 190 P CA -0.242 62.705 63.100 -0.256 0.000 0.765 190 P CB 0.573 32.125 31.700 -0.246 0.000 0.828 191 T N 1.809 116.245 114.554 -0.197 0.000 2.738 191 T HA 0.669 5.019 4.350 0.000 0.000 0.298 191 T C -0.064 174.524 174.700 -0.186 0.000 0.962 191 T CA -0.619 61.405 62.100 -0.127 0.000 0.972 191 T CB 0.019 68.828 68.868 -0.099 0.000 0.928 191 T HN 0.400 nan 8.240 nan 0.000 0.474 192 I N 1.782 122.259 120.570 -0.156 0.000 2.752 192 I HA 0.414 4.584 4.170 0.000 0.000 0.295 192 I C 0.466 176.499 176.117 -0.139 0.000 1.219 192 I CA -0.404 60.758 61.300 -0.228 0.000 1.030 192 I CB 2.240 40.001 38.000 -0.399 0.000 1.259 192 I HN 0.636 nan 8.210 nan 0.000 0.423 193 S N 4.105 119.714 115.700 -0.152 0.000 2.339 193 S HA 0.240 4.710 4.470 0.000 0.000 0.213 193 S C 0.423 174.971 174.600 -0.087 0.000 1.033 193 S CA 0.343 58.478 58.200 -0.107 0.000 0.950 193 S CB 0.022 63.150 63.200 -0.120 0.000 0.893 193 S HN 0.635 nan 8.310 nan 0.000 0.492 194 N N 1.429 120.045 118.700 -0.140 0.000 2.776 194 N HA 0.534 5.274 4.740 0.000 0.000 0.245 194 N C -0.637 174.822 175.510 -0.085 0.000 1.121 194 N CA 0.080 53.078 53.050 -0.087 0.000 0.852 194 N CB 1.430 39.786 38.487 -0.217 0.000 1.142 194 N HN 0.446 nan 8.380 nan 0.000 0.514 195 G N 1.462 110.252 108.800 -0.016 0.000 2.429 195 G HA2 0.336 4.296 3.960 0.000 0.000 0.300 195 G HA3 0.336 4.296 3.960 0.000 0.000 0.300 195 G C -2.093 172.865 174.900 0.096 0.000 1.598 195 G CA -0.817 44.251 45.100 -0.054 0.000 0.863 195 G HN 0.284 nan 8.290 nan 0.000 0.614 196 Y N 0.842 121.230 120.300 0.148 0.000 2.442 196 Y HA 0.789 5.339 4.550 0.000 0.000 0.344 196 Y C -0.323 175.707 175.900 0.216 0.000 0.976 196 Y CA -2.085 56.104 58.100 0.148 0.000 1.040 196 Y CB 1.768 40.246 38.460 0.030 0.000 1.228 196 Y HN 0.619 nan 8.280 nan 0.000 0.451 197 L N 1.421 122.878 121.223 0.391 0.000 2.275 197 L HA 0.719 5.059 4.340 0.000 0.000 0.288 197 L C -0.444 176.547 176.870 0.201 0.000 1.046 197 L CA -0.544 54.423 54.840 0.212 0.000 0.805 197 L CB 1.101 43.212 42.059 0.086 0.000 1.193 197 L HN 0.831 nan 8.230 nan 0.000 0.426 198 S N 2.833 118.618 115.700 0.141 0.000 2.395 198 S HA 0.580 5.050 4.470 0.000 0.000 0.207 198 S C -0.523 174.143 174.600 0.109 0.000 1.454 198 S CA -0.149 58.132 58.200 0.135 0.000 1.211 198 S CB -0.072 63.211 63.200 0.138 0.000 1.093 198 S HN 0.937 nan 8.310 nan 0.000 0.472 199 S N 3.249 119.034 115.700 0.143 0.000 2.277 199 S HA 0.483 4.953 4.470 0.000 0.000 0.230 199 S C 0.046 174.744 174.600 0.163 0.000 0.893 199 S CA 0.251 58.517 58.200 0.111 0.000 1.044 199 S CB -0.109 63.122 63.200 0.051 0.000 1.252 199 S HN 1.962 nan 8.310 nan 0.000 0.393 200 G N 4.045 112.949 108.800 0.174 0.000 2.374 200 G HA2 -0.239 3.721 3.960 0.000 0.000 0.289 200 G HA3 -0.239 3.721 3.960 0.000 0.000 0.289 200 G C -0.291 174.803 174.900 0.324 0.000 1.004 200 G CA 0.407 45.627 45.100 0.201 0.000 1.292 200 G HN 0.912 nan 8.290 nan 0.000 0.502 204 S N 0.787 116.151 115.700 -0.560 0.000 2.478 204 S HA 0.649 5.119 4.470 0.000 0.000 0.312 204 S C -1.222 173.155 174.600 -0.373 0.000 1.094 204 S CA -0.599 57.340 58.200 -0.436 0.000 1.081 204 S CB 0.534 63.606 63.200 -0.213 0.000 1.007 204 S HN 0.160 nan 8.310 nan 0.000 0.475 205 Y N 2.031 122.261 120.300 -0.118 0.000 2.458 205 Y HA 0.488 5.038 4.550 0.000 0.000 0.322 205 Y C 1.646 177.515 175.900 -0.051 0.000 1.259 205 Y CA -0.401 57.657 58.100 -0.069 0.000 1.302 205 Y CB 1.282 39.713 38.460 -0.049 0.000 1.314 205 Y HN 0.760 nan 8.280 nan 0.000 0.509 206 S N -0.394 115.400 115.700 0.158 0.000 3.064 206 S HA 0.182 4.652 4.470 0.000 0.000 0.170 206 S C 0.095 174.745 174.600 0.082 0.000 0.713 206 S CA -0.241 58.017 58.200 0.096 0.000 0.891 206 S CB -0.555 62.705 63.200 0.101 0.000 0.772 206 S HN 0.522 nan 8.310 nan 0.000 0.701 207 Y N 4.212 124.487 120.300 -0.042 0.000 2.245 207 Y HA 0.233 4.783 4.550 0.000 0.000 0.355 207 Y C 1.071 176.874 175.900 -0.162 0.000 1.278 207 Y CA 0.309 58.359 58.100 -0.082 0.000 1.593 207 Y CB 0.152 38.582 38.460 -0.051 0.000 1.393 207 Y HN 0.741 nan 8.280 nan 0.000 0.662 208 N N 0.355 119.095 118.700 0.065 0.000 2.371 208 N HA 0.072 4.812 4.740 0.000 0.000 0.243 208 N C -1.086 174.357 175.510 -0.112 0.000 1.287 208 N CA -0.192 52.782 53.050 -0.127 0.000 0.911 208 N CB 0.705 39.119 38.487 -0.120 0.000 1.142 208 N HN 0.541 nan 8.380 nan 0.000 0.451 209 D N -1.597 118.650 120.400 -0.256 0.000 2.443 209 D HA 0.393 5.033 4.640 0.000 0.000 0.249 209 D C 0.160 176.406 176.300 -0.091 0.000 1.218 209 D CA -0.559 53.316 54.000 -0.207 0.000 1.108 209 D CB 0.393 40.983 40.800 -0.350 0.000 1.197 209 D HN 0.741 nan 8.370 nan 0.000 0.600 210 N N -0.757 117.916 118.700 -0.046 0.000 2.226 210 N HA -0.063 4.677 4.740 0.000 0.000 0.244 210 N C -0.934 174.550 175.510 -0.044 0.000 1.449 210 N CA 0.198 53.236 53.050 -0.019 0.000 1.568 210 N CB 0.230 38.706 38.487 -0.017 0.000 1.272 210 N HN 0.155 nan 8.380 nan 0.000 0.782 211 V N 0.967 120.837 119.914 -0.073 0.000 2.681 211 V HA 0.143 4.263 4.120 0.000 0.000 0.306 211 V C -0.109 175.752 176.094 -0.388 0.000 1.077 211 V CA 0.365 62.559 62.300 -0.177 0.000 1.224 211 V CB 0.244 31.968 31.823 -0.165 0.000 0.879 211 V HN 0.060 nan 8.190 nan 0.000 0.494 212 D N 4.466 124.681 120.400 -0.309 0.000 2.193 212 D HA 0.653 5.293 4.640 0.000 0.000 0.249 212 D C -0.643 175.437 176.300 -0.367 0.000 1.034 212 D CA -0.096 53.734 54.000 -0.284 0.000 0.902 212 D CB 1.208 41.951 40.800 -0.095 0.000 1.182 212 D HN 0.549 nan 8.370 nan 0.000 0.436 213 F N 0.997 120.943 119.950 -0.006 0.000 2.443 213 F HA 0.366 4.893 4.527 0.000 0.000 0.335 213 F C 0.661 176.391 175.800 -0.117 0.000 1.104 213 F CA -0.961 57.008 58.000 -0.052 0.000 1.013 213 F CB 1.288 40.254 39.000 -0.056 0.000 1.136 213 F HN -0.007 nan 8.300 nan 0.000 0.470 214 K N 2.933 123.293 120.400 -0.066 0.000 2.185 214 K HA 0.583 4.903 4.320 0.000 0.000 0.269 214 K C -1.103 175.253 176.600 -0.406 0.000 0.987 214 K CA -0.421 55.717 56.287 -0.248 0.000 0.865 214 K CB 0.975 33.275 32.500 -0.333 0.000 1.090 214 K HN 0.778 nan 8.250 nan 0.000 0.450 215 c N 3.019 121.499 118.600 -0.199 0.000 2.362 215 c HA 0.382 4.952 4.570 0.000 0.000 0.363 215 c C 0.526 174.572 174.090 -0.073 0.000 1.220 215 c CA -0.663 55.610 56.329 -0.093 0.000 2.379 215 c CB 0.978 43.524 42.510 0.059 0.000 2.351 215 c HN 0.886 nan 8.230 nan 0.000 0.582 219 Y N 0.296 120.586 120.300 -0.016 0.000 2.588 219 Y HA 0.704 5.254 4.550 0.000 0.000 0.343 219 Y C 0.128 176.014 175.900 -0.023 0.000 1.065 219 Y CA -1.482 56.605 58.100 -0.021 0.000 1.038 219 Y CB 2.592 41.035 38.460 -0.028 0.000 1.297 219 Y HN 0.461 nan 8.280 nan 0.000 0.467 220 K N 1.406 121.895 120.400 0.148 0.000 2.221 220 K HA 0.637 4.958 4.320 0.000 0.000 0.243 220 K C -1.502 175.109 176.600 0.018 0.000 0.968 220 K CA -0.719 55.605 56.287 0.062 0.000 0.846 220 K CB 1.125 33.650 32.500 0.042 0.000 1.141 220 K HN 0.476 nan 8.250 nan 0.000 0.434 221 L N 1.846 123.074 121.223 0.009 0.000 2.312 221 L HA 0.256 4.596 4.340 0.000 0.000 0.281 221 L C 0.101 176.959 176.870 -0.020 0.000 1.070 221 L CA 0.132 54.965 54.840 -0.013 0.000 0.805 221 L CB 1.315 43.382 42.059 0.014 0.000 1.174 221 L HN 0.622 nan 8.230 nan 0.000 0.434 222 S N 2.147 117.819 115.700 -0.045 0.000 2.150 222 S HA 0.740 5.210 4.470 0.000 0.000 0.171 222 S C -0.217 174.360 174.600 -0.038 0.000 1.620 222 S CA -0.136 58.041 58.200 -0.038 0.000 1.190 222 S CB -0.039 63.131 63.200 -0.050 0.000 1.102 222 S HN 1.025 nan 8.310 nan 0.000 0.464 223 G N 1.040 109.832 108.800 -0.013 0.000 2.358 223 G HA2 0.297 4.257 3.960 0.000 0.000 0.301 223 G HA3 0.297 4.257 3.960 0.000 0.000 0.301 223 G C -0.813 174.109 174.900 0.037 0.000 1.539 223 G CA -0.497 44.606 45.100 0.005 0.000 0.893 223 G HN 0.482 nan 8.290 nan 0.000 0.636 224 S N -0.675 115.057 115.700 0.054 0.000 2.563 224 S HA 0.456 4.926 4.470 0.000 0.000 0.284 224 S C 0.757 175.421 174.600 0.107 0.000 1.331 224 S CA 0.456 58.697 58.200 0.069 0.000 1.047 224 S CB 0.324 63.564 63.200 0.068 0.000 0.859 224 S HN 1.069 nan 8.310 nan 0.000 0.514 225 S N 3.357 119.113 115.700 0.094 0.000 2.567 225 S HA 0.566 5.036 4.470 0.000 0.000 0.262 225 S C -1.063 173.582 174.600 0.075 0.000 1.237 225 S CA -0.547 57.725 58.200 0.120 0.000 1.093 225 S CB 0.046 63.303 63.200 0.095 0.000 1.095 225 S HN 0.926 nan 8.310 nan 0.000 0.489 226 S N 0.877 116.625 115.700 0.081 0.000 2.709 226 S HA 0.405 4.875 4.470 0.000 0.000 0.305 226 S C -1.162 173.490 174.600 0.087 0.000 0.974 226 S CA -0.804 57.417 58.200 0.034 0.000 0.837 226 S CB 0.723 63.944 63.200 0.035 0.000 1.032 226 S HN 0.200 nan 8.310 nan 0.000 0.461 227 S N 1.972 117.712 115.700 0.067 0.000 2.707 227 S HA 0.800 5.270 4.470 0.000 0.000 0.303 227 S C -0.436 174.327 174.600 0.272 0.000 1.132 227 S CA -0.489 57.861 58.200 0.250 0.000 1.046 227 S CB 1.594 64.984 63.200 0.318 0.000 1.004 227 S HN 0.882 nan 8.310 nan 0.000 0.483 228 T N 1.116 115.786 114.554 0.194 0.000 2.952 228 T HA 0.494 4.845 4.350 0.000 0.000 0.286 228 T C -0.172 174.410 174.700 -0.196 0.000 1.024 228 T CA -0.586 61.504 62.100 -0.018 0.000 1.029 228 T CB 1.260 70.117 68.868 -0.018 0.000 1.094 228 T HN 0.591 nan 8.240 nan 0.000 0.515 229 c N 1.480 119.825 118.600 -0.424 0.000 2.370 229 c HA 0.779 5.349 4.570 0.000 0.000 0.354 229 c C 0.295 174.193 174.090 -0.320 0.000 1.218 229 c CA -0.011 55.956 56.329 -0.604 0.000 2.154 229 c CB 0.192 42.305 42.510 -0.662 0.000 2.391 229 c HN 0.929 nan 8.230 nan 0.000 0.540 230 S N 3.751 119.282 115.700 -0.283 0.000 2.632 230 S HA 0.699 5.169 4.470 0.000 0.000 0.289 230 S C -2.809 171.704 174.600 -0.146 0.000 1.115 230 S CA -0.499 57.605 58.200 -0.159 0.000 0.889 230 S CB 2.198 65.353 63.200 -0.075 0.000 1.116 230 S HN 0.763 nan 8.310 nan 0.000 0.486 231 P HA 0.483 nan 4.420 nan 0.000 0.279 231 P C 0.638 177.908 177.300 -0.050 0.000 1.239 231 P CA 0.386 63.435 63.100 -0.085 0.000 0.789 231 P CB 0.818 32.473 31.700 -0.075 0.000 0.933 232 G N 3.164 111.939 108.800 -0.042 0.000 3.355 232 G HA2 -0.210 3.750 3.960 0.000 0.000 0.247 232 G HA3 -0.210 3.750 3.960 0.000 0.000 0.247 232 G C -0.222 174.673 174.900 -0.007 0.000 1.818 232 G CA 0.237 45.325 45.100 -0.019 0.000 1.309 232 G HN 0.695 nan 8.290 nan 0.000 0.546 233 N N 0.893 119.602 118.700 0.015 0.000 2.926 233 N HA 0.489 5.229 4.740 0.000 0.000 0.201 233 N C -0.838 174.728 175.510 0.093 0.000 1.419 233 N CA 0.768 53.849 53.050 0.052 0.000 0.838 233 N CB 0.667 39.187 38.487 0.054 0.000 1.534 233 N HN 0.987 nan 8.380 nan 0.000 0.569 234 T N -2.475 112.134 114.554 0.093 0.000 2.889 234 T HA 0.539 4.889 4.350 0.000 0.000 0.315 234 T C -1.309 173.489 174.700 0.162 0.000 1.291 234 T CA -0.605 61.585 62.100 0.150 0.000 1.028 234 T CB 1.033 69.956 68.868 0.090 0.000 1.235 234 T HN 0.108 nan 8.240 nan 0.000 0.491 235 W N 1.025 122.337 121.300 0.020 0.000 2.632 235 W HA 0.712 5.372 4.660 0.000 0.000 0.328 235 W C -0.005 176.527 176.519 0.021 0.000 1.044 235 W CA -0.647 56.711 57.345 0.022 0.000 1.225 235 W CB 1.871 31.358 29.460 0.045 0.000 1.396 235 W HN 0.492 nan 8.180 nan 0.000 0.499 236 K N 3.983 124.503 120.400 0.201 0.000 2.541 236 K HA 0.356 4.676 4.320 0.000 0.000 0.250 236 K C -2.599 174.077 176.600 0.127 0.000 0.950 236 K CA -1.712 54.656 56.287 0.134 0.000 0.805 236 K CB 2.511 35.047 32.500 0.061 0.000 1.166 236 K HN 0.073 nan 8.250 nan 0.000 0.430 237 P HA 0.094 nan 4.420 nan 0.000 0.278 237 P C -0.536 176.860 177.300 0.160 0.000 1.238 237 P CA -0.414 62.759 63.100 0.121 0.000 0.794 237 P CB 0.737 32.491 31.700 0.091 0.000 0.955 238 E N 1.837 122.113 120.200 0.127 0.000 2.760 238 E HA -0.083 4.267 4.350 0.000 0.000 0.268 238 E C -0.079 176.563 176.600 0.069 0.000 0.935 238 E CA 0.124 56.591 56.400 0.113 0.000 0.960 238 E CB -0.007 29.731 29.700 0.065 0.000 0.931 238 E HN 0.220 nan 8.360 nan 0.000 0.483 239 L N 6.897 128.130 121.223 0.017 0.000 2.737 239 L HA 0.000 4.340 4.340 0.000 0.000 0.275 239 L C -1.677 175.116 176.870 -0.129 0.000 1.179 239 L CA -0.264 54.516 54.840 -0.099 0.000 0.970 239 L CB -1.231 40.698 42.059 -0.217 0.000 1.268 239 L HN 0.602 nan 8.230 nan 0.000 0.485 240 P HA 0.329 nan 4.420 nan 0.000 0.278 240 P C -0.660 176.467 177.300 -0.289 0.000 1.258 240 P CA -0.703 62.291 63.100 -0.176 0.000 0.811 240 P CB 1.672 33.311 31.700 -0.101 0.000 1.063 241 K N 0.227 120.500 120.400 -0.211 0.000 2.259 241 K HA 0.471 4.791 4.320 0.000 0.000 0.249 241 K C -1.351 175.124 176.600 -0.209 0.000 0.942 241 K CA -0.717 55.434 56.287 -0.227 0.000 0.816 241 K CB 1.544 33.940 32.500 -0.174 0.000 1.155 241 K HN 0.511 nan 8.250 nan 0.000 0.428 242 c N 5.273 123.727 118.600 -0.244 0.000 2.281 242 c HA 0.686 5.256 4.570 0.000 0.000 0.325 242 c C -0.204 173.680 174.090 -0.344 0.000 1.282 242 c CA -0.344 55.849 56.329 -0.227 0.000 1.640 242 c CB -0.699 41.697 42.510 -0.190 0.000 2.288 242 c HN 0.544 nan 8.230 nan 0.000 0.507 243 V N 0.000 119.763 119.914 -0.252 0.000 2.409 243 V HA 0.000 4.120 4.120 0.000 0.000 0.244 243 V CA 0.000 62.137 62.300 -0.272 0.000 1.235 243 V CB 0.000 31.736 31.823 -0.145 0.000 1.184 243 V HN 0.000 nan 8.190 nan 0.000 0.556