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 3g6k_1_B DATA FIRST_RESID 0 DATA SEQUENCE VMRLGDAAEL CYNLTSSYLQ IAAESDSIIA QTQRAINTTK SILINETFPK DATA SEQUENCE WSPLNGEISF SYNGGKDCQV LLLLYLSCLW EYYIVKLSQS QFDGKFHRFP DATA SEQUENCE LTKLPTVFID HDDTFKTLEN FIEETSLRYS LSLYESDRDK CETMAEAFET DATA SEQUENCE FLQVFPETKA IVIGIRHTDP FGEHLKPIQK TDANWPDFYR LQPLLHWNLA DATA SEQUENCE NIWSFLLYSN EPICELYRYG FTSLGNVEET LPNPHLRKDK NSTPLKLNFE DATA SEQUENCE WEIENRYKHN EVTKAEPIPI ADEDLVKIEN LHEDYYPGWY LVDDKLERAG DATA SEQUENCE RIKKK 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.023 176.094 -0.118 0.000 1.182 0 V CA 0.000 62.227 62.300 -0.122 0.000 1.235 0 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 1 M N 3.630 123.152 119.600 -0.130 0.000 2.363 1 M HA 0.611 5.092 4.480 0.001 0.000 0.343 1 M C 0.261 176.510 176.300 -0.084 0.000 1.165 1 M CA -0.608 54.627 55.300 -0.109 0.000 1.046 1 M CB 1.861 34.388 32.600 -0.122 0.000 1.648 1 M HN 0.540 nan 8.290 nan 0.000 0.452 2 R N 0.921 121.375 120.500 -0.077 0.000 2.698 2 R HA -0.017 4.324 4.340 0.001 0.000 0.266 2 R C 1.089 177.336 176.300 -0.088 0.000 1.026 2 R CA -0.370 55.694 56.100 -0.060 0.000 1.102 2 R CB 0.349 30.618 30.300 -0.051 0.000 0.978 2 R HN 0.571 nan 8.270 nan 0.000 0.436 3 L N 3.296 124.489 121.223 -0.049 0.000 2.013 3 L HA -0.127 4.214 4.340 0.001 0.000 0.212 3 L C 2.108 178.781 176.870 -0.327 0.000 1.073 3 L CA 2.509 57.309 54.840 -0.067 0.000 0.753 3 L CB -1.017 41.101 42.059 0.099 0.000 0.890 3 L HN 0.897 nan 8.230 nan 0.000 0.432 4 G N -1.371 107.113 108.800 -0.527 0.000 2.422 4 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 4 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 4 G C 1.275 175.809 174.900 -0.610 0.000 1.146 4 G CA 0.875 45.340 45.100 -1.058 0.000 0.769 4 G HN 0.453 nan 8.290 nan 0.000 0.547 5 D N 1.038 121.218 120.400 -0.368 0.000 2.117 5 D HA -0.015 4.626 4.640 0.001 0.000 0.198 5 D C 2.844 178.961 176.300 -0.305 0.000 0.982 5 D CA 1.142 54.950 54.000 -0.320 0.000 0.828 5 D CB -0.433 40.252 40.800 -0.192 0.000 0.967 5 D HN 0.304 nan 8.370 nan 0.000 0.464 6 A N 1.327 124.014 122.820 -0.222 0.000 1.902 6 A HA -0.079 4.242 4.320 0.001 0.000 0.217 6 A C 2.343 179.825 177.584 -0.170 0.000 1.181 6 A CA 2.309 54.270 52.037 -0.126 0.000 0.623 6 A CB -0.708 18.286 19.000 -0.010 0.000 0.818 6 A HN 0.241 nan 8.150 nan 0.000 0.443 7 A N -0.466 122.209 122.820 -0.241 0.000 1.902 7 A HA -0.180 4.141 4.320 0.001 0.000 0.217 7 A C 2.048 179.445 177.584 -0.312 0.000 1.181 7 A CA 1.826 53.775 52.037 -0.146 0.000 0.623 7 A CB -0.548 18.432 19.000 -0.034 0.000 0.818 7 A HN 0.678 nan 8.150 nan 0.000 0.443 8 E N -0.539 119.138 120.200 -0.873 0.000 2.106 8 E HA -0.191 4.160 4.350 0.001 0.000 0.192 8 E C 1.907 178.193 176.600 -0.523 0.000 0.984 8 E CA 1.250 56.830 56.400 -1.367 0.000 0.806 8 E CB -0.200 28.469 29.700 -1.717 0.000 0.750 8 E HN 0.461 nan 8.360 nan 0.000 0.458 9 L N 0.778 121.801 121.223 -0.333 0.000 2.012 9 L HA -0.197 4.144 4.340 0.001 0.000 0.210 9 L C 2.266 179.055 176.870 -0.136 0.000 1.073 9 L CA 1.862 56.608 54.840 -0.156 0.000 0.748 9 L CB -0.830 41.169 42.059 -0.101 0.000 0.891 9 L HN 0.286 nan 8.230 nan 0.000 0.431 10 C N -1.207 118.038 119.300 -0.093 0.000 2.425 10 C HA -0.160 4.300 4.460 0.001 0.000 0.277 10 C C 2.579 177.589 174.990 0.034 0.000 1.280 10 C CA 0.772 59.776 59.018 -0.024 0.000 1.744 10 C CB -1.262 26.484 27.740 0.010 0.000 1.989 10 C HN 0.737 nan 8.230 nan 0.000 0.491 11 Y N 2.742 123.013 120.300 -0.049 0.000 2.181 11 Y HA -0.171 4.380 4.550 0.001 0.000 0.288 11 Y C 2.282 178.193 175.900 0.019 0.000 1.146 11 Y CA 1.945 60.075 58.100 0.050 0.000 1.164 11 Y CB -0.519 38.019 38.460 0.129 0.000 0.982 11 Y HN 0.313 nan 8.280 nan 0.000 0.515 12 N N 0.579 119.229 118.700 -0.083 0.000 2.142 12 N HA -0.132 4.608 4.740 0.001 0.000 0.186 12 N C 1.812 177.132 175.510 -0.317 0.000 1.023 12 N CA 1.795 54.771 53.050 -0.124 0.000 0.852 12 N CB -0.644 37.869 38.487 0.043 0.000 0.998 12 N HN 0.564 nan 8.380 nan 0.000 0.424 13 L N -0.753 120.137 121.223 -0.555 0.000 2.156 13 L HA 0.146 4.487 4.340 0.001 0.000 0.208 13 L C 1.916 178.751 176.870 -0.059 0.000 1.095 13 L CA 1.474 55.883 54.840 -0.719 0.000 0.770 13 L CB -1.355 40.195 42.059 -0.849 0.000 0.914 13 L HN -0.129 nan 8.230 nan 0.000 0.439 14 T N -0.440 114.131 114.554 0.027 0.000 2.812 14 T HA -0.079 4.272 4.350 0.001 0.000 0.264 14 T C 2.021 176.789 174.700 0.115 0.000 1.042 14 T CA 1.568 63.811 62.100 0.239 0.000 1.140 14 T CB -0.309 68.676 68.868 0.195 0.000 0.870 14 T HN 0.455 nan 8.240 nan 0.000 0.445 15 S N 1.472 117.098 115.700 -0.123 0.000 2.382 15 S HA -0.092 4.379 4.470 0.001 0.000 0.228 15 S C 2.489 177.111 174.600 0.036 0.000 1.027 15 S CA 1.049 59.170 58.200 -0.132 0.000 0.991 15 S CB -0.366 62.619 63.200 -0.358 0.000 0.823 15 S HN 0.423 nan 8.310 nan 0.000 0.469 16 S N 0.316 116.081 115.700 0.107 0.000 2.356 16 S HA -0.115 4.356 4.470 0.001 0.000 0.223 16 S C 1.609 176.316 174.600 0.178 0.000 1.032 16 S CA 1.214 59.556 58.200 0.236 0.000 1.005 16 S CB -0.491 62.989 63.200 0.466 0.000 0.867 16 S HN 0.635 nan 8.310 nan 0.000 0.449 17 Y N 2.081 122.419 120.300 0.063 0.000 2.165 17 Y HA -0.087 4.464 4.550 0.002 0.000 0.286 17 Y C 1.876 177.737 175.900 -0.065 0.000 1.155 17 Y CA 1.311 59.313 58.100 -0.162 0.000 1.164 17 Y CB -0.301 38.198 38.460 0.065 0.000 0.978 17 Y HN 0.140 nan 8.280 nan 0.000 0.513 18 L N -0.156 121.177 121.223 0.183 0.000 2.265 18 L HA -0.226 4.115 4.340 0.001 0.000 0.215 18 L C 1.873 178.735 176.870 -0.012 0.000 1.117 18 L CA 1.260 56.155 54.840 0.091 0.000 0.782 18 L CB -0.385 41.731 42.059 0.096 0.000 0.914 18 L HN 0.330 nan 8.230 nan 0.000 0.441 19 Q N -0.381 119.408 119.800 -0.019 0.000 2.360 19 Q HA 0.173 4.514 4.340 0.001 0.000 0.202 19 Q C 0.371 176.323 176.000 -0.080 0.000 0.915 19 Q CA -0.185 55.604 55.803 -0.024 0.000 0.943 19 Q CB 0.426 29.183 28.738 0.032 0.000 1.064 19 Q HN 0.450 nan 8.270 nan 0.000 0.511 20 I N 1.807 122.262 120.570 -0.193 0.000 2.741 20 I HA -0.097 4.074 4.170 0.001 0.000 0.288 20 I C 0.327 176.278 176.117 -0.277 0.000 1.192 20 I CA -0.299 60.822 61.300 -0.297 0.000 1.426 20 I CB 0.510 38.156 38.000 -0.591 0.000 1.367 20 I HN 0.068 nan 8.210 nan 0.000 0.563 21 A N 6.633 129.306 122.820 -0.246 0.000 2.410 21 A HA 0.627 4.948 4.320 0.001 0.000 0.292 21 A C 0.179 177.592 177.584 -0.285 0.000 1.232 21 A CA -0.113 51.799 52.037 -0.208 0.000 0.893 21 A CB -0.240 18.677 19.000 -0.139 0.000 1.131 21 A HN 0.837 nan 8.150 nan 0.000 0.530 22 A N 3.054 125.730 122.820 -0.240 0.000 2.449 22 A HA 0.683 5.004 4.320 0.001 0.000 0.302 22 A C -0.265 177.226 177.584 -0.156 0.000 1.048 22 A CA -0.681 51.211 52.037 -0.241 0.000 0.708 22 A CB 0.879 19.714 19.000 -0.275 0.000 1.274 22 A HN 0.685 nan 8.150 nan 0.000 0.410 23 E N 0.764 120.883 120.200 -0.135 0.000 2.374 23 E HA 0.173 4.524 4.350 0.001 0.000 0.260 23 E C 1.311 177.863 176.600 -0.081 0.000 1.101 23 E CA 0.635 56.978 56.400 -0.094 0.000 0.907 23 E CB 1.109 30.761 29.700 -0.081 0.000 1.014 23 E HN 0.742 nan 8.360 nan 0.000 0.427 24 S N 0.918 116.581 115.700 -0.063 0.000 2.442 24 S HA -0.178 4.293 4.470 0.001 0.000 0.236 24 S C 0.960 175.531 174.600 -0.049 0.000 1.007 24 S CA 1.320 59.488 58.200 -0.054 0.000 0.965 24 S CB -0.058 63.115 63.200 -0.044 0.000 0.773 24 S HN 0.609 nan 8.310 nan 0.000 0.504 25 D N 2.009 122.380 120.400 -0.047 0.000 2.328 25 D HA 0.048 4.688 4.640 0.001 0.000 0.221 25 D C 0.597 176.873 176.300 -0.040 0.000 1.072 25 D CA 0.168 54.145 54.000 -0.039 0.000 0.850 25 D CB -0.214 40.566 40.800 -0.034 0.000 0.922 25 D HN 0.504 nan 8.370 nan 0.000 0.516 26 S N -0.348 115.321 115.700 -0.051 0.000 2.617 26 S HA 0.306 4.777 4.470 0.001 0.000 0.269 26 S C 1.593 176.179 174.600 -0.022 0.000 1.292 26 S CA -0.800 57.370 58.200 -0.049 0.000 1.010 26 S CB 1.302 64.453 63.200 -0.083 0.000 0.944 26 S HN 0.045 nan 8.310 nan 0.000 0.536 27 I N 0.885 121.459 120.570 0.007 0.000 2.208 27 I HA -0.200 3.971 4.170 0.001 0.000 0.245 27 I C 2.145 178.317 176.117 0.091 0.000 1.097 27 I CA 1.445 62.788 61.300 0.071 0.000 1.363 27 I CB -0.436 37.657 38.000 0.155 0.000 1.051 27 I HN 0.671 nan 8.210 nan 0.000 0.413 28 I N 0.660 121.265 120.570 0.060 0.000 2.179 28 I HA -0.308 3.863 4.170 0.001 0.000 0.242 28 I C 2.808 178.927 176.117 0.005 0.000 1.088 28 I CA 1.443 62.770 61.300 0.046 0.000 1.357 28 I CB -0.489 37.409 38.000 -0.170 0.000 1.051 28 I HN 0.197 nan 8.210 nan 0.000 0.409 29 A N -0.093 122.692 122.820 -0.058 0.000 1.940 29 A HA -0.298 4.023 4.320 0.001 0.000 0.219 29 A C 2.317 179.876 177.584 -0.041 0.000 1.176 29 A CA 1.873 53.876 52.037 -0.057 0.000 0.631 29 A CB -0.741 18.215 19.000 -0.072 0.000 0.814 29 A HN 0.530 nan 8.150 nan 0.000 0.446 30 Q N -0.822 118.953 119.800 -0.041 0.000 2.124 30 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 30 Q C 1.916 177.829 176.000 -0.144 0.000 0.977 30 Q CA 1.967 57.726 55.803 -0.074 0.000 0.850 30 Q CB -0.215 28.489 28.738 -0.057 0.000 0.901 30 Q HN 0.635 nan 8.270 nan 0.000 0.429 31 T N 0.765 115.257 114.554 -0.103 0.000 2.821 31 T HA -0.134 4.217 4.350 0.001 0.000 0.267 31 T C 1.646 176.240 174.700 -0.177 0.000 1.046 31 T CA 1.282 63.235 62.100 -0.245 0.000 1.139 31 T CB -0.106 68.759 68.868 -0.004 0.000 0.871 31 T HN 0.393 nan 8.240 nan 0.000 0.454 32 Q N 0.740 120.576 119.800 0.060 0.000 2.096 32 Q HA -0.083 4.258 4.340 0.001 0.000 0.204 32 Q C 2.630 178.609 176.000 -0.035 0.000 0.982 32 Q CA 1.262 57.110 55.803 0.074 0.000 0.850 32 Q CB -0.178 28.597 28.738 0.062 0.000 0.901 32 Q HN 0.471 nan 8.270 nan 0.000 0.422 33 R N 0.219 120.674 120.500 -0.076 0.000 2.081 33 R HA -0.115 4.226 4.340 0.001 0.000 0.235 33 R C 2.311 178.538 176.300 -0.121 0.000 1.131 33 R CA 1.175 57.223 56.100 -0.087 0.000 0.960 33 R CB -0.440 29.808 30.300 -0.086 0.000 0.856 33 R HN 0.215 nan 8.270 nan 0.000 0.436 34 A N 1.401 124.071 122.820 -0.251 0.000 1.902 34 A HA -0.141 4.180 4.320 0.001 0.000 0.217 34 A C 2.176 179.742 177.584 -0.030 0.000 1.181 34 A CA 1.190 53.031 52.037 -0.326 0.000 0.623 34 A CB -0.471 17.792 19.000 -1.227 0.000 0.818 34 A HN 0.175 nan 8.150 nan 0.000 0.443 35 I N 0.155 120.670 120.570 -0.091 0.000 2.163 35 I HA -0.290 3.880 4.170 0.001 0.000 0.243 35 I C 2.133 178.316 176.117 0.109 0.000 1.085 35 I CA 1.338 62.709 61.300 0.118 0.000 1.347 35 I CB -0.449 37.547 38.000 -0.007 0.000 1.044 35 I HN 0.314 nan 8.210 nan 0.000 0.408 36 N N 0.244 118.970 118.700 0.045 0.000 2.166 36 N HA -0.132 4.609 4.740 0.001 0.000 0.186 36 N C 1.846 177.374 175.510 0.030 0.000 1.019 36 N CA 1.700 54.772 53.050 0.036 0.000 0.856 36 N CB -0.541 37.953 38.487 0.012 0.000 0.993 36 N HN 0.334 nan 8.380 nan 0.000 0.426 37 T N 0.410 114.969 114.554 0.008 0.000 2.746 37 T HA -0.078 4.273 4.350 0.001 0.000 0.267 37 T C 1.914 176.650 174.700 0.060 0.000 1.039 37 T CA 1.514 63.574 62.100 -0.066 0.000 1.142 37 T CB -0.469 68.177 68.868 -0.371 0.000 0.866 37 T HN 0.288 nan 8.240 nan 0.000 0.444 38 T N 1.940 116.656 114.554 0.269 0.000 2.746 38 T HA -0.070 4.281 4.350 0.001 0.000 0.267 38 T C 2.027 176.786 174.700 0.099 0.000 1.039 38 T CA 1.097 63.353 62.100 0.260 0.000 1.142 38 T CB -0.166 68.903 68.868 0.335 0.000 0.866 38 T HN 0.413 nan 8.240 nan 0.000 0.444 39 K N 0.850 121.299 120.400 0.082 0.000 2.057 39 K HA -0.053 4.268 4.320 0.001 0.000 0.207 39 K C 2.765 179.363 176.600 -0.003 0.000 1.049 39 K CA 1.304 57.614 56.287 0.037 0.000 0.931 39 K CB -0.283 32.258 32.500 0.068 0.000 0.714 39 K HN 0.169 nan 8.250 nan 0.000 0.440 40 S N 1.060 116.764 115.700 0.007 0.000 2.368 40 S HA -0.108 4.363 4.470 0.001 0.000 0.225 40 S C 1.942 176.521 174.600 -0.035 0.000 1.030 40 S CA 0.968 59.161 58.200 -0.011 0.000 0.999 40 S CB -0.214 62.980 63.200 -0.010 0.000 0.844 40 S HN 0.190 nan 8.310 nan 0.000 0.459 41 I N 1.149 121.706 120.570 -0.023 0.000 2.208 41 I HA -0.208 3.963 4.170 0.001 0.000 0.245 41 I C 2.222 178.277 176.117 -0.103 0.000 1.097 41 I CA 1.175 62.459 61.300 -0.027 0.000 1.363 41 I CB -0.328 37.685 38.000 0.022 0.000 1.051 41 I HN 0.319 nan 8.210 nan 0.000 0.413 42 L N 0.080 121.192 121.223 -0.186 0.000 2.007 42 L HA -0.164 4.177 4.340 0.001 0.000 0.205 42 L C 2.483 178.924 176.870 -0.715 0.000 1.073 42 L CA 1.477 56.015 54.840 -0.504 0.000 0.744 42 L CB -0.393 41.340 42.059 -0.543 0.000 0.898 42 L HN 0.150 nan 8.230 nan 0.000 0.435 43 I N -0.042 120.293 120.570 -0.391 0.000 2.286 43 I HA -0.220 3.951 4.170 0.001 0.000 0.245 43 I C 1.893 177.992 176.117 -0.030 0.000 1.104 43 I CA 1.032 62.241 61.300 -0.152 0.000 1.397 43 I CB -0.236 37.784 38.000 0.033 0.000 1.072 43 I HN 0.347 nan 8.210 nan 0.000 0.417 44 N N 0.109 118.782 118.700 -0.045 0.000 2.409 44 N HA -0.022 4.719 4.740 0.001 0.000 0.174 44 N C 1.363 176.861 175.510 -0.021 0.000 1.037 44 N CA 0.779 53.824 53.050 -0.008 0.000 0.898 44 N CB 0.245 38.728 38.487 -0.006 0.000 1.010 44 N HN 0.445 nan 8.380 nan 0.000 0.445 45 E N -0.850 119.324 120.200 -0.042 0.000 2.399 45 E HA 0.159 4.510 4.350 0.001 0.000 0.205 45 E C 0.868 177.464 176.600 -0.005 0.000 0.906 45 E CA 0.452 56.836 56.400 -0.025 0.000 0.998 45 E CB 0.532 30.230 29.700 -0.004 0.000 1.002 45 E HN 0.102 nan 8.360 nan 0.000 0.501 46 T N 0.538 115.089 114.554 -0.006 0.000 2.980 46 T HA 0.034 4.385 4.350 0.001 0.000 0.239 46 T C 1.319 176.164 174.700 0.241 0.000 1.011 46 T CA 0.274 62.467 62.100 0.156 0.000 1.171 46 T CB -0.209 68.698 68.868 0.066 0.000 0.873 46 T HN -0.020 nan 8.240 nan 0.000 0.431 47 F N 1.683 121.653 119.950 0.034 0.000 2.216 47 F HA 0.087 4.615 4.527 0.001 0.000 0.300 47 F C -0.731 175.044 175.800 -0.042 0.000 1.085 47 F CA -0.138 57.815 58.000 -0.079 0.000 1.326 47 F CB -2.252 36.570 39.000 -0.297 0.000 1.027 47 F HN 0.226 nan 8.300 nan 0.000 0.497 48 P HA -0.136 nan 4.420 nan 0.000 0.220 48 P C 1.296 178.533 177.300 -0.106 0.000 1.148 48 P CA 1.701 64.828 63.100 0.044 0.000 0.803 48 P CB -0.015 31.688 31.700 0.004 0.000 0.782 49 K N -2.583 117.662 120.400 -0.257 0.000 2.128 49 K HA 0.031 4.352 4.320 0.001 0.000 0.202 49 K C 0.427 176.599 176.600 -0.713 0.000 1.050 49 K CA 0.674 56.542 56.287 -0.698 0.000 0.966 49 K CB 0.173 31.836 32.500 -1.395 0.000 0.759 49 K HN 0.142 nan 8.250 nan 0.000 0.454 50 W N 1.018 122.337 121.300 0.032 0.000 2.839 50 W HA 0.291 4.952 4.660 0.001 0.000 0.334 50 W C -0.386 176.148 176.519 0.026 0.000 1.064 50 W CA -1.289 56.078 57.345 0.037 0.000 1.236 50 W CB 1.439 30.930 29.460 0.052 0.000 1.405 50 W HN -0.153 nan 8.180 nan 0.000 0.478 51 S N 4.295 120.108 115.700 0.188 0.000 2.510 51 S HA 0.200 4.671 4.470 0.001 0.000 0.279 51 S C -0.968 173.603 174.600 -0.047 0.000 1.284 51 S CA -0.987 57.222 58.200 0.015 0.000 1.059 51 S CB 0.875 64.091 63.200 0.026 0.000 0.901 51 S HN 0.222 nan 8.310 nan 0.000 0.491 52 P HA 0.092 nan 4.420 nan 0.000 0.249 52 P C 0.582 177.780 177.300 -0.169 0.000 1.241 52 P CA 0.398 63.321 63.100 -0.296 0.000 0.781 52 P CB -0.003 31.145 31.700 -0.919 0.000 1.088 53 L N -0.455 120.686 121.223 -0.136 0.000 2.575 53 L HA 0.188 4.528 4.340 0.001 0.000 0.228 53 L C 1.428 178.274 176.870 -0.040 0.000 1.075 53 L CA 0.394 55.177 54.840 -0.094 0.000 0.867 53 L CB -0.380 41.625 42.059 -0.091 0.000 1.097 53 L HN 0.036 nan 8.230 nan 0.000 0.485 54 N N -0.211 118.482 118.700 -0.012 0.000 2.200 54 N HA 0.148 4.889 4.740 0.001 0.000 0.224 54 N C 1.057 176.582 175.510 0.024 0.000 1.179 54 N CA 0.499 53.555 53.050 0.009 0.000 0.877 54 N CB 0.960 39.458 38.487 0.019 0.000 1.072 54 N HN 0.150 nan 8.380 nan 0.000 0.519 55 G N 0.516 109.328 108.800 0.019 0.000 2.175 55 G HA2 -0.325 3.636 3.960 0.001 0.000 0.244 55 G HA3 -0.325 3.636 3.960 0.001 0.000 0.244 55 G C 0.702 175.619 174.900 0.029 0.000 0.982 55 G CA 0.356 45.462 45.100 0.011 0.000 0.641 55 G HN 0.413 nan 8.290 nan 0.000 0.527 56 E N -0.367 119.871 120.200 0.064 0.000 2.204 56 E HA 0.065 4.416 4.350 0.001 0.000 0.195 56 E C 1.031 177.661 176.600 0.049 0.000 0.990 56 E CA 0.766 57.223 56.400 0.095 0.000 0.821 56 E CB 0.107 29.926 29.700 0.197 0.000 0.750 56 E HN 0.674 nan 8.360 nan 0.000 0.477 57 I N 0.291 120.896 120.570 0.057 0.000 2.404 57 I HA 0.166 4.337 4.170 0.001 0.000 0.293 57 I C -0.136 175.992 176.117 0.019 0.000 0.992 57 I CA -0.588 60.731 61.300 0.032 0.000 1.149 57 I CB 1.924 40.014 38.000 0.150 0.000 1.315 57 I HN -0.140 nan 8.210 nan 0.000 0.446 58 S N 5.562 121.250 115.700 -0.021 0.000 2.607 58 S HA 0.619 5.090 4.470 0.001 0.000 0.303 58 S C -1.150 173.416 174.600 -0.056 0.000 1.086 58 S CA -0.471 57.730 58.200 0.002 0.000 0.995 58 S CB 1.269 64.528 63.200 0.099 0.000 1.084 58 S HN 0.388 nan 8.310 nan 0.000 0.507 59 F N 3.262 123.110 119.950 -0.170 0.000 2.426 59 F HA 0.482 5.010 4.527 0.001 0.000 0.348 59 F C 0.246 176.001 175.800 -0.075 0.000 1.124 59 F CA -0.544 57.331 58.000 -0.209 0.000 1.008 59 F CB 1.367 40.175 39.000 -0.320 0.000 1.139 59 F HN 0.587 nan 8.300 nan 0.000 0.452 60 S N 6.237 121.790 115.700 -0.244 0.000 2.448 60 S HA 0.344 4.815 4.470 0.001 0.000 0.279 60 S C -1.191 173.552 174.600 0.239 0.000 1.195 60 S CA -0.328 57.898 58.200 0.043 0.000 1.051 60 S CB 0.544 63.758 63.200 0.022 0.000 0.948 60 S HN 0.655 nan 8.310 nan 0.000 0.493 61 Y N 3.853 124.300 120.300 0.245 0.000 2.421 61 Y HA 0.498 5.048 4.550 0.001 0.000 0.339 61 Y C -0.200 175.836 175.900 0.225 0.000 0.996 61 Y CA -1.098 57.172 58.100 0.283 0.000 1.046 61 Y CB 1.727 40.363 38.460 0.293 0.000 1.226 61 Y HN 0.822 nan 8.280 nan 0.000 0.445 62 N N 2.600 121.144 118.700 -0.262 0.000 2.241 62 N HA 0.239 4.980 4.740 0.001 0.000 0.238 62 N C 0.893 176.054 175.510 -0.581 0.000 1.244 62 N CA 0.317 53.153 53.050 -0.357 0.000 0.880 62 N CB 0.776 39.333 38.487 0.116 0.000 1.179 62 N HN 1.057 nan 8.380 nan 0.000 0.513 63 G N -0.991 107.167 108.800 -1.071 0.000 2.179 63 G HA2 -0.201 3.760 3.960 0.001 0.000 0.260 63 G HA3 -0.201 3.760 3.960 0.001 0.000 0.260 63 G C 0.460 175.347 174.900 -0.023 0.000 0.977 63 G CA 0.117 44.949 45.100 -0.447 0.000 0.641 63 G HN 0.787 nan 8.290 nan 0.000 0.533 64 G N -0.104 108.665 108.800 -0.053 0.000 2.616 64 G HA2 0.529 4.490 3.960 0.001 0.000 0.268 64 G HA3 0.529 4.490 3.960 0.001 0.000 0.268 64 G C 1.049 176.037 174.900 0.147 0.000 1.213 64 G CA 0.447 45.622 45.100 0.126 0.000 0.926 64 G HN 0.785 nan 8.290 nan 0.000 0.523 65 K N -0.942 119.518 120.400 0.100 0.000 2.148 65 K HA -0.060 4.261 4.320 0.001 0.000 0.204 65 K C 0.991 177.515 176.600 -0.127 0.000 1.050 65 K CA 1.638 57.844 56.287 -0.133 0.000 0.942 65 K CB 0.019 32.145 32.500 -0.624 0.000 0.724 65 K HN 0.379 nan 8.250 nan 0.000 0.446 66 D N 1.670 122.000 120.400 -0.117 0.000 2.149 66 D HA -0.085 4.556 4.640 0.001 0.000 0.206 66 D C 2.384 178.638 176.300 -0.077 0.000 0.967 66 D CA 1.569 55.477 54.000 -0.154 0.000 0.848 66 D CB -0.339 40.374 40.800 -0.144 0.000 0.998 66 D HN 0.507 nan 8.370 nan 0.000 0.474 67 C N 0.590 119.913 119.300 0.038 0.000 2.432 67 C HA 0.017 4.478 4.460 0.001 0.000 0.282 67 C C 2.565 177.754 174.990 0.331 0.000 1.388 67 C CA 0.140 59.278 59.018 0.200 0.000 1.777 67 C CB -1.172 26.737 27.740 0.282 0.000 1.882 67 C HN 0.233 nan 8.230 nan 0.000 0.520 68 Q N 1.115 121.077 119.800 0.269 0.000 2.046 68 Q HA -0.116 4.225 4.340 0.001 0.000 0.200 68 Q C 2.403 178.465 176.000 0.105 0.000 0.975 68 Q CA 2.110 58.090 55.803 0.294 0.000 0.836 68 Q CB -0.078 28.878 28.738 0.363 0.000 0.896 68 Q HN 0.607 nan 8.270 nan 0.000 0.428 69 V N 1.280 121.209 119.914 0.024 0.000 2.287 69 V HA -0.283 3.838 4.120 0.001 0.000 0.248 69 V C 2.364 178.375 176.094 -0.139 0.000 1.053 69 V CA 1.701 63.974 62.300 -0.045 0.000 1.027 69 V CB -0.633 31.043 31.823 -0.245 0.000 0.646 69 V HN 0.434 nan 8.190 nan 0.000 0.447 70 L N -0.437 120.698 121.223 -0.146 0.000 2.083 70 L HA -0.138 4.203 4.340 0.001 0.000 0.209 70 L C 2.147 179.110 176.870 0.156 0.000 1.083 70 L CA 1.858 56.668 54.840 -0.051 0.000 0.752 70 L CB -0.719 41.330 42.059 -0.016 0.000 0.899 70 L HN 0.318 nan 8.230 nan 0.000 0.433 71 L N -0.944 120.331 121.223 0.087 0.000 2.046 71 L HA -0.178 4.163 4.340 0.001 0.000 0.208 71 L C 2.301 179.036 176.870 -0.225 0.000 1.077 71 L CA 1.781 56.412 54.840 -0.349 0.000 0.747 71 L CB -0.615 41.033 42.059 -0.684 0.000 0.896 71 L HN 0.287 nan 8.230 nan 0.000 0.432 72 L N -1.288 119.845 121.223 -0.150 0.000 2.042 72 L HA -0.253 4.088 4.340 0.001 0.000 0.210 72 L C 2.539 179.448 176.870 0.065 0.000 1.076 72 L CA 1.398 56.206 54.840 -0.053 0.000 0.749 72 L CB -0.692 41.435 42.059 0.114 0.000 0.893 72 L HN 0.311 nan 8.230 nan 0.000 0.432 73 L N -1.706 119.551 121.223 0.056 0.000 2.093 73 L HA -0.246 4.095 4.340 0.001 0.000 0.208 73 L C 2.629 179.579 176.870 0.133 0.000 1.085 73 L CA 1.248 56.115 54.840 0.046 0.000 0.755 73 L CB -0.631 41.373 42.059 -0.092 0.000 0.904 73 L HN 0.175 nan 8.230 nan 0.000 0.435 74 Y N 0.692 121.030 120.300 0.063 0.000 2.145 74 Y HA -0.230 4.321 4.550 0.002 0.000 0.286 74 Y C 2.375 178.378 175.900 0.171 0.000 1.145 74 Y CA 1.503 59.697 58.100 0.156 0.000 1.148 74 Y CB -0.076 38.519 38.460 0.225 0.000 0.981 74 Y HN -0.011 nan 8.280 nan 0.000 0.507 75 L N -1.038 120.300 121.223 0.192 0.000 2.083 75 L HA -0.230 4.111 4.340 0.001 0.000 0.209 75 L C 2.798 179.787 176.870 0.200 0.000 1.083 75 L CA 1.557 56.482 54.840 0.141 0.000 0.752 75 L CB -0.807 41.256 42.059 0.008 0.000 0.899 75 L HN 0.233 nan 8.230 nan 0.000 0.433 76 S N -0.776 115.045 115.700 0.201 0.000 2.368 76 S HA -0.219 4.252 4.470 0.001 0.000 0.225 76 S C 2.128 176.968 174.600 0.401 0.000 1.030 76 S CA 1.630 60.025 58.200 0.324 0.000 0.999 76 S CB -0.317 63.038 63.200 0.259 0.000 0.844 76 S HN 0.528 nan 8.310 nan 0.000 0.459 77 C N 1.068 120.529 119.300 0.269 0.000 2.450 77 C HA 0.178 4.639 4.460 0.001 0.000 0.279 77 C C 2.533 177.762 174.990 0.398 0.000 1.335 77 C CA 0.253 59.445 59.018 0.289 0.000 1.749 77 C CB -1.522 26.288 27.740 0.116 0.000 1.963 77 C HN 0.581 nan 8.230 nan 0.000 0.501 78 L N -0.415 120.971 121.223 0.271 0.000 2.046 78 L HA -0.200 4.141 4.340 0.001 0.000 0.208 78 L C 2.682 179.833 176.870 0.470 0.000 1.077 78 L CA 1.709 56.691 54.840 0.236 0.000 0.747 78 L CB -0.628 41.552 42.059 0.202 0.000 0.896 78 L HN 0.657 nan 8.230 nan 0.000 0.432 79 W N 1.370 122.849 121.300 0.299 0.000 2.355 79 W HA -0.251 4.410 4.660 0.001 0.000 0.309 79 W C 2.285 178.924 176.519 0.200 0.000 1.206 79 W CA 1.928 59.448 57.345 0.291 0.000 1.284 79 W CB 0.011 29.551 29.460 0.133 0.000 1.145 79 W HN 0.280 nan 8.180 nan 0.000 0.502 80 E N -0.575 119.764 120.200 0.232 0.000 2.077 80 E HA -0.317 4.034 4.350 0.001 0.000 0.193 80 E C 2.122 178.760 176.600 0.064 0.000 0.989 80 E CA 1.626 58.060 56.400 0.056 0.000 0.800 80 E CB -0.822 29.023 29.700 0.241 0.000 0.746 80 E HN 0.312 nan 8.360 nan 0.000 0.452 81 Y N -0.041 120.305 120.300 0.077 0.000 2.128 81 Y HA -0.327 4.224 4.550 0.002 0.000 0.284 81 Y C 2.120 177.976 175.900 -0.073 0.000 1.154 81 Y CA 2.193 60.315 58.100 0.036 0.000 1.149 81 Y CB -0.602 37.892 38.460 0.056 0.000 0.976 81 Y HN 0.240 nan 8.280 nan 0.000 0.505 82 Y N 0.143 120.378 120.300 -0.109 0.000 2.128 82 Y HA -0.272 4.279 4.550 0.002 0.000 0.284 82 Y C 2.114 177.782 175.900 -0.387 0.000 1.154 82 Y CA 1.823 59.750 58.100 -0.288 0.000 1.149 82 Y CB -0.706 37.613 38.460 -0.234 0.000 0.976 82 Y HN 0.123 nan 8.280 nan 0.000 0.505 83 I N -0.444 119.675 120.570 -0.751 0.000 2.179 83 I HA -0.240 3.930 4.170 0.001 0.000 0.242 83 I C 2.425 178.242 176.117 -0.500 0.000 1.088 83 I CA 1.277 62.102 61.300 -0.792 0.000 1.357 83 I CB -1.362 36.276 38.000 -0.602 0.000 1.051 83 I HN 0.221 nan 8.210 nan 0.000 0.409 84 V N 0.544 120.243 119.914 -0.359 0.000 2.407 84 V HA -0.148 3.973 4.120 0.001 0.000 0.245 84 V C 2.389 178.303 176.094 -0.300 0.000 1.041 84 V CA 1.422 63.568 62.300 -0.256 0.000 1.040 84 V CB -0.415 31.313 31.823 -0.159 0.000 0.671 84 V HN 0.340 nan 8.190 nan 0.000 0.455 85 K N -0.714 119.427 120.400 -0.432 0.000 2.276 85 K HA 0.277 4.598 4.320 0.001 0.000 0.198 85 K C 1.727 178.101 176.600 -0.377 0.000 1.052 85 K CA 0.670 56.685 56.287 -0.454 0.000 0.984 85 K CB 0.459 32.492 32.500 -0.779 0.000 0.836 85 K HN 0.365 nan 8.250 nan 0.000 0.490 86 L N 0.175 121.154 121.223 -0.407 0.000 2.653 86 L HA 0.050 4.391 4.340 0.001 0.000 0.230 86 L C 2.242 178.994 176.870 -0.197 0.000 1.055 86 L CA 0.315 54.991 54.840 -0.273 0.000 0.880 86 L CB 0.000 41.971 42.059 -0.147 0.000 1.195 86 L HN 0.025 nan 8.230 nan 0.000 0.492 87 S N -0.911 114.521 115.700 -0.446 0.000 2.387 87 S HA -0.041 4.430 4.470 0.001 0.000 0.226 87 S C 0.974 175.600 174.600 0.043 0.000 1.026 87 S CA 0.244 58.233 58.200 -0.352 0.000 0.972 87 S CB -0.227 62.535 63.200 -0.730 0.000 0.814 87 S HN 0.345 nan 8.310 nan 0.000 0.477 88 Q N 2.141 121.923 119.800 -0.030 0.000 2.261 88 Q HA 0.453 4.794 4.340 0.001 0.000 0.252 88 Q C 0.118 176.055 176.000 -0.104 0.000 0.915 88 Q CA -0.373 55.379 55.803 -0.085 0.000 0.915 88 Q CB 1.482 30.156 28.738 -0.107 0.000 1.204 88 Q HN 0.625 nan 8.270 nan 0.000 0.421 89 S N 1.575 117.101 115.700 -0.289 0.000 2.719 89 S HA 0.118 4.589 4.470 0.001 0.000 0.285 89 S C 0.680 175.077 174.600 -0.340 0.000 1.137 89 S CA -0.505 57.543 58.200 -0.252 0.000 1.012 89 S CB 0.909 63.881 63.200 -0.379 0.000 1.134 89 S HN 0.567 nan 8.310 nan 0.000 0.544 90 Q N -0.580 118.912 119.800 -0.513 0.000 2.437 90 Q HA 0.282 4.623 4.340 0.001 0.000 0.210 90 Q C -0.914 174.620 176.000 -0.778 0.000 0.972 90 Q CA 0.994 56.362 55.803 -0.726 0.000 0.903 90 Q CB -0.375 27.747 28.738 -1.027 0.000 0.967 90 Q HN 0.599 nan 8.270 nan 0.000 0.486 91 F N -0.101 119.754 119.950 -0.158 0.000 2.482 91 F HA 0.246 4.774 4.527 0.001 0.000 0.331 91 F C 0.013 175.678 175.800 -0.224 0.000 1.115 91 F CA -2.694 55.211 58.000 -0.157 0.000 0.955 91 F CB 0.976 39.896 39.000 -0.133 0.000 1.136 91 F HN -0.253 nan 8.300 nan 0.000 0.452 92 D N 1.459 121.867 120.400 0.013 0.000 2.531 92 D HA 0.336 4.976 4.640 0.001 0.000 0.239 92 D C 1.151 177.399 176.300 -0.087 0.000 1.144 92 D CA 2.125 56.086 54.000 -0.066 0.000 0.869 92 D CB 0.580 41.375 40.800 -0.009 0.000 1.160 92 D HN 0.852 nan 8.370 nan 0.000 0.484 93 G N 2.848 111.539 108.800 -0.182 0.000 2.195 93 G HA2 -0.277 3.684 3.960 0.001 0.000 0.246 93 G HA3 -0.277 3.684 3.960 0.001 0.000 0.246 93 G C 0.236 175.040 174.900 -0.161 0.000 0.984 93 G CA 0.523 45.580 45.100 -0.071 0.000 0.633 93 G HN 0.740 nan 8.290 nan 0.000 0.525 94 K N 0.369 120.516 120.400 -0.422 0.000 2.358 94 K HA 0.778 5.099 4.320 0.001 0.000 0.260 94 K C -0.758 175.422 176.600 -0.698 0.000 0.956 94 K CA -1.024 55.061 56.287 -0.337 0.000 0.834 94 K CB 0.559 32.979 32.500 -0.134 0.000 1.102 94 K HN 0.021 nan 8.250 nan 0.000 0.431 95 F N 1.807 121.665 119.950 -0.153 0.000 2.598 95 F HA 0.466 4.993 4.527 0.001 0.000 0.327 95 F C 0.459 176.106 175.800 -0.256 0.000 1.057 95 F CA -0.792 57.098 58.000 -0.184 0.000 0.957 95 F CB 1.505 40.476 39.000 -0.049 0.000 1.278 95 F HN 0.412 nan 8.300 nan 0.000 0.484 96 H N 0.499 119.709 119.070 0.233 0.000 2.472 96 H HA 0.381 4.937 4.556 0.001 0.000 0.338 96 H C -0.311 175.197 175.328 0.300 0.000 1.133 96 H CA -0.836 55.327 56.048 0.190 0.000 1.216 96 H CB 1.606 31.434 29.762 0.110 0.000 1.497 96 H HN 0.580 nan 8.280 nan 0.000 0.500 97 R N 1.373 122.086 120.500 0.354 0.000 2.679 97 R HA 0.093 4.434 4.340 0.001 0.000 0.269 97 R C -0.328 176.083 176.300 0.185 0.000 1.076 97 R CA -0.516 55.752 56.100 0.280 0.000 1.160 97 R CB 0.362 30.772 30.300 0.183 0.000 1.054 97 R HN 0.367 nan 8.270 nan 0.000 0.507 98 F N 3.695 123.463 119.950 -0.303 0.000 2.590 98 F HA 0.065 4.592 4.527 0.001 0.000 0.389 98 F C -1.400 174.280 175.800 -0.201 0.000 1.049 98 F CA -1.520 56.081 58.000 -0.664 0.000 1.199 98 F CB 0.866 39.512 39.000 -0.591 0.000 1.058 98 F HN 0.570 nan 8.300 nan 0.000 0.556 99 P HA 0.016 nan 4.420 nan 0.000 0.239 99 P C -0.273 176.917 177.300 -0.183 0.000 1.188 99 P CA 0.425 63.379 63.100 -0.242 0.000 0.794 99 P CB 0.437 32.004 31.700 -0.223 0.000 0.937 100 L N 1.403 122.446 121.223 -0.299 0.000 2.295 100 L HA 0.335 4.676 4.340 0.001 0.000 0.285 100 L C 1.276 178.250 176.870 0.174 0.000 1.035 100 L CA 0.142 54.950 54.840 -0.054 0.000 0.806 100 L CB 1.388 43.392 42.059 -0.092 0.000 1.214 100 L HN -0.173 nan 8.230 nan 0.000 0.426 101 T N -0.048 114.574 114.554 0.113 0.000 3.023 101 T HA 0.334 4.685 4.350 0.001 0.000 0.249 101 T C 0.531 175.288 174.700 0.095 0.000 1.050 101 T CA 0.041 62.211 62.100 0.116 0.000 1.088 101 T CB 0.166 69.079 68.868 0.074 0.000 0.946 101 T HN 0.370 nan 8.240 nan 0.000 0.480 102 K N 0.579 121.027 120.400 0.081 0.000 2.508 102 K HA 0.552 4.873 4.320 0.001 0.000 0.260 102 K C -1.863 174.772 176.600 0.057 0.000 0.949 102 K CA -0.861 55.462 56.287 0.059 0.000 0.834 102 K CB 2.788 35.313 32.500 0.041 0.000 1.365 102 K HN 0.108 nan 8.250 nan 0.000 0.437 103 L N 3.522 124.768 121.223 0.038 0.000 2.257 103 L HA 0.360 4.700 4.340 0.001 0.000 0.290 103 L C -2.507 174.362 176.870 -0.003 0.000 1.044 103 L CA -1.613 53.244 54.840 0.029 0.000 0.810 103 L CB 1.038 43.095 42.059 -0.002 0.000 1.193 103 L HN 0.266 nan 8.230 nan 0.000 0.425 104 P HA 0.169 nan 4.420 nan 0.000 0.262 104 P C -1.217 176.085 177.300 0.003 0.000 1.199 104 P CA 0.211 63.284 63.100 -0.045 0.000 0.763 104 P CB 0.558 32.203 31.700 -0.092 0.000 0.790 105 T N 2.293 116.863 114.554 0.027 0.000 2.909 105 T HA 0.512 4.863 4.350 0.001 0.000 0.299 105 T C -1.076 173.684 174.700 0.100 0.000 1.073 105 T CA -0.561 61.595 62.100 0.092 0.000 0.999 105 T CB 1.761 70.672 68.868 0.072 0.000 1.098 105 T HN 0.156 nan 8.240 nan 0.000 0.477 106 V N 3.673 123.627 119.914 0.068 0.000 2.638 106 V HA 0.818 4.939 4.120 0.001 0.000 0.306 106 V C -1.962 174.223 176.094 0.151 0.000 1.052 106 V CA -0.876 61.394 62.300 -0.051 0.000 0.885 106 V CB 1.424 32.801 31.823 -0.743 0.000 0.999 106 V HN 0.801 nan 8.190 nan 0.000 0.424 107 F N 8.182 128.140 119.950 0.014 0.000 2.493 107 F HA 0.679 5.207 4.527 0.002 0.000 0.329 107 F C -0.724 175.016 175.800 -0.100 0.000 1.126 107 F CA -1.552 56.450 58.000 0.003 0.000 0.937 107 F CB 1.552 40.583 39.000 0.051 0.000 1.146 107 F HN 0.358 nan 8.300 nan 0.000 0.442 108 I N 5.491 125.697 120.570 -0.607 0.000 2.291 108 I HA 0.158 4.329 4.170 0.001 0.000 0.292 108 I C 0.095 175.395 176.117 -1.362 0.000 1.064 108 I CA -0.284 60.532 61.300 -0.807 0.000 1.269 108 I CB 0.044 37.761 38.000 -0.471 0.000 1.418 108 I HN 0.502 nan 8.210 nan 0.000 0.485 109 D N 5.918 125.506 120.400 -1.353 0.000 2.283 109 D HA 0.374 5.015 4.640 0.001 0.000 0.248 109 D C -0.569 175.244 176.300 -0.812 0.000 1.072 109 D CA 0.098 53.438 54.000 -1.099 0.000 0.929 109 D CB 0.764 41.190 40.800 -0.622 0.000 1.182 109 D HN 0.454 nan 8.370 nan 0.000 0.433 110 H N -0.628 118.342 119.070 -0.166 0.000 2.928 110 H HA 0.189 4.746 4.556 0.001 0.000 0.371 110 H C 0.120 175.416 175.328 -0.053 0.000 1.186 110 H CA -0.750 55.243 56.048 -0.093 0.000 1.134 110 H CB 1.472 31.199 29.762 -0.058 0.000 1.824 110 H HN 0.281 nan 8.280 nan 0.000 0.554 111 D N -0.412 120.036 120.400 0.080 0.000 2.371 111 D HA -0.122 4.519 4.640 0.001 0.000 0.221 111 D C 0.354 176.657 176.300 0.004 0.000 0.986 111 D CA 0.502 54.515 54.000 0.022 0.000 0.899 111 D CB 0.030 40.831 40.800 0.002 0.000 0.902 111 D HN 0.639 nan 8.370 nan 0.000 0.530 112 D N -0.999 119.407 120.400 0.010 0.000 2.571 112 D HA 0.055 4.696 4.640 0.001 0.000 0.239 112 D C -0.318 175.924 176.300 -0.097 0.000 1.267 112 D CA -0.477 53.483 54.000 -0.066 0.000 0.823 112 D CB -0.637 40.111 40.800 -0.087 0.000 1.056 112 D HN -0.174 nan 8.370 nan 0.000 0.494 113 T N 0.821 115.378 114.554 0.006 0.000 2.907 113 T HA 0.215 4.566 4.350 0.001 0.000 0.298 113 T C 0.209 174.900 174.700 -0.014 0.000 1.017 113 T CA -0.247 61.888 62.100 0.058 0.000 1.118 113 T CB 0.323 69.322 68.868 0.220 0.000 0.948 113 T HN -0.044 nan 8.240 nan 0.000 0.531 114 F N 2.305 122.236 119.950 -0.033 0.000 2.607 114 F HA 0.120 4.648 4.527 0.002 0.000 0.374 114 F C 1.660 177.423 175.800 -0.062 0.000 1.104 114 F CA -0.143 57.802 58.000 -0.091 0.000 1.296 114 F CB 0.581 39.461 39.000 -0.199 0.000 1.085 114 F HN 0.482 nan 8.300 nan 0.000 0.584 115 K N 1.332 121.813 120.400 0.135 0.000 2.097 115 K HA -0.141 4.180 4.320 0.001 0.000 0.206 115 K C 1.800 178.434 176.600 0.057 0.000 1.049 115 K CA 1.954 58.286 56.287 0.074 0.000 0.933 115 K CB -0.508 32.017 32.500 0.042 0.000 0.717 115 K HN 0.699 nan 8.250 nan 0.000 0.442 116 T N 1.097 115.672 114.554 0.034 0.000 2.788 116 T HA -0.127 4.224 4.350 0.001 0.000 0.268 116 T C 1.530 176.221 174.700 -0.015 0.000 1.044 116 T CA 1.322 63.401 62.100 -0.035 0.000 1.139 116 T CB -0.232 68.538 68.868 -0.164 0.000 0.867 116 T HN 0.128 nan 8.240 nan 0.000 0.454 117 L N 1.314 122.525 121.223 -0.021 0.000 2.072 117 L HA 0.014 4.355 4.340 0.001 0.000 0.205 117 L C 2.415 179.288 176.870 0.004 0.000 1.079 117 L CA 1.675 56.502 54.840 -0.022 0.000 0.752 117 L CB -0.572 41.471 42.059 -0.027 0.000 0.906 117 L HN 0.086 nan 8.230 nan 0.000 0.436 118 E N 0.005 120.221 120.200 0.028 0.000 2.070 118 E HA -0.241 4.109 4.350 0.001 0.000 0.197 118 E C 1.932 178.536 176.600 0.007 0.000 1.004 118 E CA 1.489 57.897 56.400 0.012 0.000 0.805 118 E CB -0.515 29.230 29.700 0.074 0.000 0.744 118 E HN 0.567 nan 8.360 nan 0.000 0.451 119 N N 0.401 119.125 118.700 0.040 0.000 2.120 119 N HA -0.136 4.605 4.740 0.001 0.000 0.188 119 N C 1.650 177.195 175.510 0.059 0.000 1.024 119 N CA 0.667 53.742 53.050 0.041 0.000 0.852 119 N CB -0.581 37.936 38.487 0.051 0.000 1.003 119 N HN 0.132 nan 8.380 nan 0.000 0.424 120 F N 1.431 121.346 119.950 -0.058 0.000 2.186 120 F HA 0.052 4.580 4.527 0.001 0.000 0.299 120 F C 2.022 177.806 175.800 -0.026 0.000 1.090 120 F CA 0.758 58.735 58.000 -0.038 0.000 1.307 120 F CB -0.163 38.811 39.000 -0.042 0.000 1.019 120 F HN -0.089 nan 8.300 nan 0.000 0.489 121 I N 0.320 120.880 120.570 -0.018 0.000 2.163 121 I HA -0.304 3.866 4.170 0.001 0.000 0.243 121 I C 2.199 178.274 176.117 -0.070 0.000 1.085 121 I CA 1.799 63.039 61.300 -0.100 0.000 1.347 121 I CB -0.536 37.239 38.000 -0.374 0.000 1.044 121 I HN 0.175 nan 8.210 nan 0.000 0.408 122 E N 0.335 120.491 120.200 -0.074 0.000 2.072 122 E HA -0.203 4.148 4.350 0.001 0.000 0.191 122 E C 2.165 178.704 176.600 -0.101 0.000 0.985 122 E CA 0.962 57.329 56.400 -0.054 0.000 0.801 122 E CB -0.015 29.667 29.700 -0.029 0.000 0.750 122 E HN 0.373 nan 8.360 nan 0.000 0.452 123 E N 0.047 120.157 120.200 -0.150 0.000 2.072 123 E HA -0.130 4.220 4.350 0.001 0.000 0.191 123 E C 2.368 178.781 176.600 -0.311 0.000 0.985 123 E CA 1.738 58.018 56.400 -0.200 0.000 0.801 123 E CB -0.465 29.123 29.700 -0.186 0.000 0.750 123 E HN 0.413 nan 8.360 nan 0.000 0.452 124 T N -0.843 113.453 114.554 -0.431 0.000 2.995 124 T HA -0.082 4.268 4.350 0.001 0.000 0.269 124 T C 2.085 176.618 174.700 -0.278 0.000 1.091 124 T CA 1.314 63.123 62.100 -0.484 0.000 1.128 124 T CB -0.240 68.340 68.868 -0.480 0.000 0.891 124 T HN 0.134 nan 8.240 nan 0.000 0.492 125 S N 2.000 117.619 115.700 -0.134 0.000 2.382 125 S HA -0.012 4.459 4.470 0.001 0.000 0.228 125 S C 2.036 176.570 174.600 -0.111 0.000 1.027 125 S CA 0.808 58.958 58.200 -0.083 0.000 0.991 125 S CB -0.944 62.246 63.200 -0.017 0.000 0.823 125 S HN 0.538 nan 8.310 nan 0.000 0.469 126 L N 1.020 122.159 121.223 -0.141 0.000 2.027 126 L HA 0.021 4.362 4.340 0.001 0.000 0.206 126 L C 3.115 179.869 176.870 -0.193 0.000 1.074 126 L CA 1.612 56.371 54.840 -0.134 0.000 0.745 126 L CB -0.533 41.455 42.059 -0.119 0.000 0.898 126 L HN 0.336 nan 8.230 nan 0.000 0.433 127 R N -0.225 120.081 120.500 -0.323 0.000 2.083 127 R HA -0.218 4.123 4.340 0.001 0.000 0.237 127 R C 1.757 177.823 176.300 -0.390 0.000 1.137 127 R CA 1.919 57.749 56.100 -0.449 0.000 0.951 127 R CB -0.200 29.655 30.300 -0.741 0.000 0.851 127 R HN 0.266 nan 8.270 nan 0.000 0.434 128 Y N 0.199 120.399 120.300 -0.167 0.000 2.468 128 Y HA 0.306 4.857 4.550 0.002 0.000 0.268 128 Y C 0.507 176.319 175.900 -0.147 0.000 1.177 128 Y CA -0.178 57.816 58.100 -0.177 0.000 1.265 128 Y CB 0.390 38.702 38.460 -0.247 0.000 1.103 128 Y HN -0.019 nan 8.280 nan 0.000 0.522 129 S N 0.846 116.536 115.700 -0.017 0.000 3.706 129 S HA -0.171 4.300 4.470 0.001 0.000 0.363 129 S C -0.060 174.537 174.600 -0.005 0.000 0.999 129 S CA 0.087 58.280 58.200 -0.012 0.000 1.143 129 S CB -1.849 61.351 63.200 -0.000 0.000 0.902 129 S HN 0.327 nan 8.310 nan 0.000 0.476 130 L N 0.923 122.131 121.223 -0.026 0.000 2.395 130 L HA 0.465 4.806 4.340 0.001 0.000 0.269 130 L C 0.843 177.713 176.870 -0.000 0.000 1.133 130 L CA -0.251 54.566 54.840 -0.039 0.000 0.812 130 L CB 1.242 43.246 42.059 -0.092 0.000 1.125 130 L HN 0.301 nan 8.230 nan 0.000 0.452 131 S N 3.262 118.970 115.700 0.014 0.000 2.464 131 S HA 0.352 4.823 4.470 0.001 0.000 0.313 131 S C -0.594 174.051 174.600 0.075 0.000 1.078 131 S CA -0.700 57.526 58.200 0.042 0.000 1.096 131 S CB 0.051 63.270 63.200 0.031 0.000 1.032 131 S HN 0.383 nan 8.310 nan 0.000 0.498 132 L N 6.885 128.171 121.223 0.104 0.000 2.265 132 L HA 0.503 4.843 4.340 0.001 0.000 0.288 132 L C -0.873 176.135 176.870 0.230 0.000 1.058 132 L CA -0.453 54.480 54.840 0.154 0.000 0.809 132 L CB 0.629 42.764 42.059 0.127 0.000 1.179 132 L HN 0.702 nan 8.230 nan 0.000 0.429 133 Y N 4.838 125.229 120.300 0.151 0.000 2.328 133 Y HA 0.475 5.026 4.550 0.001 0.000 0.337 133 Y C -0.436 175.542 175.900 0.130 0.000 1.008 133 Y CA -0.339 57.883 58.100 0.204 0.000 1.129 133 Y CB 0.928 39.612 38.460 0.373 0.000 1.185 133 Y HN 0.640 nan 8.280 nan 0.000 0.476 134 E N 4.126 124.148 120.200 -0.296 0.000 2.199 134 E HA 0.276 4.627 4.350 0.001 0.000 0.269 134 E C -0.674 175.578 176.600 -0.580 0.000 0.899 134 E CA -0.799 55.456 56.400 -0.242 0.000 0.772 134 E CB 1.680 31.346 29.700 -0.055 0.000 1.155 134 E HN 0.770 nan 8.360 nan 0.000 0.408 135 S N 1.708 117.164 115.700 -0.407 0.000 2.617 135 S HA 0.044 4.515 4.470 0.001 0.000 0.259 135 S C 0.177 174.591 174.600 -0.309 0.000 1.301 135 S CA -0.759 57.250 58.200 -0.319 0.000 0.984 135 S CB 0.874 63.907 63.200 -0.278 0.000 0.954 135 S HN 0.486 nan 8.310 nan 0.000 0.572 136 D N 0.273 120.541 120.400 -0.219 0.000 2.338 136 D HA 0.071 4.712 4.640 0.001 0.000 0.255 136 D C 1.302 177.496 176.300 -0.177 0.000 1.237 136 D CA -0.345 53.553 54.000 -0.170 0.000 0.883 136 D CB 0.557 41.289 40.800 -0.113 0.000 1.087 136 D HN 0.672 nan 8.370 nan 0.000 0.485 137 R N 3.283 123.685 120.500 -0.164 0.000 2.237 137 R HA -0.102 4.239 4.340 0.001 0.000 0.219 137 R C -0.338 175.911 176.300 -0.085 0.000 1.080 137 R CA 0.902 56.916 56.100 -0.144 0.000 0.995 137 R CB 0.242 30.484 30.300 -0.098 0.000 0.875 137 R HN 0.350 nan 8.270 nan 0.000 0.462 138 D N 0.709 121.066 120.400 -0.072 0.000 2.388 138 D HA 0.060 4.701 4.640 0.001 0.000 0.221 138 D C -0.428 175.845 176.300 -0.045 0.000 1.133 138 D CA 0.135 54.107 54.000 -0.047 0.000 0.831 138 D CB 0.470 41.247 40.800 -0.038 0.000 0.962 138 D HN 0.153 nan 8.370 nan 0.000 0.502 139 K N 0.776 121.141 120.400 -0.058 0.000 2.213 139 K HA 0.244 4.565 4.320 0.001 0.000 0.270 139 K C -0.746 175.830 176.600 -0.040 0.000 1.002 139 K CA -0.523 55.734 56.287 -0.049 0.000 0.868 139 K CB 1.612 34.077 32.500 -0.059 0.000 1.093 139 K HN -0.101 nan 8.250 nan 0.000 0.454 140 C N 6.188 125.471 119.300 -0.027 0.000 2.520 140 C HA 0.218 4.679 4.460 0.001 0.000 0.369 140 C C -0.686 174.290 174.990 -0.023 0.000 1.244 140 C CA 0.072 59.079 59.018 -0.018 0.000 1.677 140 C CB -1.683 26.048 27.740 -0.015 0.000 2.324 140 C HN 0.929 nan 8.230 nan 0.000 0.557 141 E N 3.166 123.353 120.200 -0.021 0.000 2.390 141 E HA 0.451 4.802 4.350 0.001 0.000 0.280 141 E C -0.697 175.888 176.600 -0.024 0.000 0.992 141 E CA -0.659 55.721 56.400 -0.034 0.000 0.790 141 E CB 0.908 30.577 29.700 -0.052 0.000 1.248 141 E HN 0.485 nan 8.360 nan 0.000 0.447 142 T N -0.930 113.596 114.554 -0.047 0.000 2.828 142 T HA 0.137 4.488 4.350 0.001 0.000 0.290 142 T C 1.238 175.899 174.700 -0.065 0.000 1.019 142 T CA -0.401 61.671 62.100 -0.047 0.000 1.031 142 T CB 0.935 69.745 68.868 -0.096 0.000 1.001 142 T HN 0.710 nan 8.240 nan 0.000 0.531 143 M N 1.061 120.655 119.600 -0.010 0.000 2.108 143 M HA -0.064 4.417 4.480 0.001 0.000 0.261 143 M C 2.424 178.591 176.300 -0.222 0.000 1.066 143 M CA 2.102 57.422 55.300 0.035 0.000 1.107 143 M CB -0.834 31.942 32.600 0.293 0.000 1.356 143 M HN 0.932 nan 8.290 nan 0.000 0.406 144 A N 0.152 122.531 122.820 -0.735 0.000 1.908 144 A HA -0.227 4.094 4.320 0.001 0.000 0.218 144 A C 1.811 179.152 177.584 -0.406 0.000 1.181 144 A CA 2.112 53.446 52.037 -1.173 0.000 0.627 144 A CB -0.820 17.351 19.000 -1.381 0.000 0.818 144 A HN 0.682 nan 8.150 nan 0.000 0.445 145 E N -0.421 119.627 120.200 -0.253 0.000 2.150 145 E HA -0.037 4.314 4.350 0.001 0.000 0.193 145 E C 2.261 178.822 176.600 -0.064 0.000 0.985 145 E CA 0.788 57.115 56.400 -0.121 0.000 0.814 145 E CB -0.254 29.387 29.700 -0.097 0.000 0.752 145 E HN 0.633 nan 8.360 nan 0.000 0.466 146 A N 0.551 123.315 122.820 -0.093 0.000 1.930 146 A HA -0.141 4.179 4.320 0.001 0.000 0.217 146 A C 1.783 179.311 177.584 -0.094 0.000 1.175 146 A CA 0.993 52.961 52.037 -0.116 0.000 0.627 146 A CB -0.555 18.308 19.000 -0.229 0.000 0.815 146 A HN 0.168 nan 8.150 nan 0.000 0.443 147 F N -0.110 119.845 119.950 0.008 0.000 2.259 147 F HA -0.034 4.494 4.527 0.002 0.000 0.298 147 F C 2.295 178.200 175.800 0.175 0.000 1.088 147 F CA 1.431 59.515 58.000 0.139 0.000 1.358 147 F CB -0.183 38.973 39.000 0.261 0.000 1.040 147 F HN 0.290 nan 8.300 nan 0.000 0.505 148 E N 0.252 120.588 120.200 0.228 0.000 2.058 148 E HA -0.173 4.178 4.350 0.001 0.000 0.194 148 E C 2.081 178.747 176.600 0.109 0.000 0.997 148 E CA 2.226 58.717 56.400 0.152 0.000 0.801 148 E CB -0.696 29.040 29.700 0.060 0.000 0.746 148 E HN 0.228 nan 8.360 nan 0.000 0.450 149 T N 0.377 114.983 114.554 0.086 0.000 2.746 149 T HA -0.130 4.221 4.350 0.001 0.000 0.267 149 T C 1.508 176.243 174.700 0.059 0.000 1.039 149 T CA 1.272 63.414 62.100 0.069 0.000 1.142 149 T CB -0.601 68.317 68.868 0.084 0.000 0.866 149 T HN 0.304 nan 8.240 nan 0.000 0.444 150 F N 1.858 121.745 119.950 -0.106 0.000 2.126 150 F HA -0.049 4.479 4.527 0.001 0.000 0.299 150 F C 1.819 177.547 175.800 -0.120 0.000 1.096 150 F CA 1.210 59.011 58.000 -0.330 0.000 1.255 150 F CB -0.495 38.241 39.000 -0.440 0.000 0.997 150 F HN 0.056 nan 8.300 nan 0.000 0.479 151 L N -0.176 120.997 121.223 -0.083 0.000 2.291 151 L HA -0.167 4.174 4.340 0.001 0.000 0.214 151 L C 2.374 179.155 176.870 -0.148 0.000 1.120 151 L CA 0.967 55.719 54.840 -0.147 0.000 0.799 151 L CB -0.717 41.399 42.059 0.095 0.000 0.925 151 L HN 0.260 nan 8.230 nan 0.000 0.446 152 Q N -0.667 119.066 119.800 -0.112 0.000 2.119 152 Q HA -0.141 4.200 4.340 0.001 0.000 0.201 152 Q C 2.342 178.214 176.000 -0.213 0.000 0.972 152 Q CA 1.190 56.924 55.803 -0.115 0.000 0.847 152 Q CB -0.034 28.665 28.738 -0.065 0.000 0.903 152 Q HN 0.340 nan 8.270 nan 0.000 0.433 153 V N -0.262 119.452 119.914 -0.334 0.000 2.453 153 V HA -0.144 3.977 4.120 0.001 0.000 0.247 153 V C 0.454 176.021 176.094 -0.878 0.000 1.048 153 V CA 1.303 63.250 62.300 -0.588 0.000 1.049 153 V CB -0.096 31.343 31.823 -0.639 0.000 0.672 153 V HN 0.210 nan 8.190 nan 0.000 0.457 154 F N 0.738 120.416 119.950 -0.453 0.000 2.531 154 F HA 0.401 4.929 4.527 0.002 0.000 0.333 154 F C -1.656 173.952 175.800 -0.320 0.000 1.292 154 F CA -2.393 55.355 58.000 -0.421 0.000 1.184 154 F CB 0.808 39.406 39.000 -0.670 0.000 1.426 154 F HN 0.076 nan 8.300 nan 0.000 0.559 155 P HA -0.155 nan 4.420 nan 0.000 0.234 155 P C 1.123 178.430 177.300 0.011 0.000 1.167 155 P CA 1.018 64.095 63.100 -0.038 0.000 0.763 155 P CB 0.207 31.886 31.700 -0.036 0.000 0.835 156 E N -0.067 120.151 120.200 0.030 0.000 2.418 156 E HA -0.039 4.311 4.350 0.001 0.000 0.197 156 E C -0.082 176.549 176.600 0.052 0.000 1.026 156 E CA 0.542 56.973 56.400 0.051 0.000 0.862 156 E CB -1.285 28.452 29.700 0.062 0.000 0.799 156 E HN 0.070 nan 8.360 nan 0.000 0.518 157 T N 2.066 116.630 114.554 0.018 0.000 2.799 157 T HA 0.148 4.499 4.350 0.001 0.000 0.296 157 T C 0.623 175.346 174.700 0.038 0.000 0.947 157 T CA 0.002 62.104 62.100 0.003 0.000 1.141 157 T CB 1.222 70.064 68.868 -0.044 0.000 0.891 157 T HN 0.136 nan 8.240 nan 0.000 0.533 158 K N 1.161 121.578 120.400 0.028 0.000 2.399 158 K HA 0.463 4.784 4.320 0.001 0.000 0.196 158 K C 0.530 177.080 176.600 -0.083 0.000 1.103 158 K CA -0.062 56.259 56.287 0.056 0.000 0.986 158 K CB 0.845 33.443 32.500 0.164 0.000 0.952 158 K HN 0.626 nan 8.250 nan 0.000 0.541 159 A N 1.262 123.940 122.820 -0.237 0.000 2.574 159 A HA 0.679 5.000 4.320 0.001 0.000 0.297 159 A C -1.501 175.935 177.584 -0.245 0.000 1.062 159 A CA -0.688 51.148 52.037 -0.336 0.000 0.686 159 A CB 1.266 19.702 19.000 -0.940 0.000 1.285 159 A HN 0.082 nan 8.150 nan 0.000 0.403 160 I N 1.648 122.095 120.570 -0.206 0.000 2.533 160 I HA 0.372 4.543 4.170 0.001 0.000 0.290 160 I C -0.690 175.281 176.117 -0.244 0.000 1.056 160 I CA -1.048 60.093 61.300 -0.265 0.000 1.057 160 I CB 2.146 39.867 38.000 -0.466 0.000 1.240 160 I HN 0.364 nan 8.210 nan 0.000 0.423 161 V N 6.927 126.633 119.914 -0.347 0.000 2.546 161 V HA 0.420 4.541 4.120 0.001 0.000 0.284 161 V C 0.059 175.813 176.094 -0.566 0.000 1.050 161 V CA -0.113 61.910 62.300 -0.462 0.000 0.981 161 V CB 1.340 32.744 31.823 -0.699 0.000 0.990 161 V HN 0.437 nan 8.190 nan 0.000 0.474 162 I N 2.872 123.202 120.570 -0.400 0.000 2.533 162 I HA 0.450 4.621 4.170 0.001 0.000 0.290 162 I C 0.947 176.911 176.117 -0.256 0.000 1.056 162 I CA -0.524 60.595 61.300 -0.302 0.000 1.057 162 I CB 2.050 39.931 38.000 -0.199 0.000 1.240 162 I HN 0.665 nan 8.210 nan 0.000 0.423 163 G N 6.123 114.801 108.800 -0.203 0.000 3.474 163 G HA2 0.233 4.194 3.960 0.001 0.000 0.269 163 G HA3 0.233 4.194 3.960 0.001 0.000 0.269 163 G C 0.152 174.967 174.900 -0.142 0.000 1.339 163 G CA -0.032 44.967 45.100 -0.168 0.000 1.258 163 G HN 0.544 nan 8.290 nan 0.000 0.560 164 I N 0.030 120.520 120.570 -0.133 0.000 2.638 164 I HA 0.430 4.600 4.170 0.001 0.000 0.286 164 I C 0.211 176.245 176.117 -0.138 0.000 1.088 164 I CA -0.689 60.548 61.300 -0.105 0.000 1.397 164 I CB 0.660 38.608 38.000 -0.086 0.000 1.414 164 I HN 0.078 nan 8.210 nan 0.000 0.566 165 R N 4.524 124.961 120.500 -0.104 0.000 2.832 165 R HA 0.342 4.683 4.340 0.001 0.000 0.271 165 R C 0.658 176.925 176.300 -0.054 0.000 0.996 165 R CA -0.825 55.210 56.100 -0.109 0.000 0.977 165 R CB 1.000 31.263 30.300 -0.061 0.000 1.168 165 R HN 0.618 nan 8.270 nan 0.000 0.482 166 H N 0.391 119.451 119.070 -0.016 0.000 2.456 166 H HA -0.096 4.461 4.556 0.001 0.000 0.296 166 H C 1.461 176.750 175.328 -0.065 0.000 1.079 166 H CA 2.126 58.150 56.048 -0.040 0.000 1.322 166 H CB 0.106 29.854 29.762 -0.024 0.000 1.388 166 H HN 0.646 nan 8.280 nan 0.000 0.538 167 T N -1.700 112.903 114.554 0.081 0.000 3.148 167 T HA -0.011 4.340 4.350 0.001 0.000 0.253 167 T C 0.504 175.199 174.700 -0.008 0.000 1.134 167 T CA -0.213 61.899 62.100 0.019 0.000 1.051 167 T CB 0.138 69.018 68.868 0.020 0.000 0.959 167 T HN -0.005 nan 8.240 nan 0.000 0.525 168 D N 2.969 123.368 120.400 -0.001 0.000 2.360 168 D HA 0.267 4.907 4.640 0.001 0.000 0.242 168 D C -2.517 173.766 176.300 -0.028 0.000 1.184 168 D CA -1.932 52.067 54.000 -0.002 0.000 0.930 168 D CB 0.419 41.226 40.800 0.011 0.000 1.161 168 D HN 0.109 nan 8.370 nan 0.000 0.447 169 P HA -0.009 nan 4.420 nan 0.000 0.263 169 P C -0.106 177.183 177.300 -0.020 0.000 1.195 169 P CA 0.154 63.161 63.100 -0.156 0.000 0.762 169 P CB -0.009 31.677 31.700 -0.023 0.000 0.799 170 F N 1.131 121.078 119.950 -0.005 0.000 3.006 170 F HA -0.219 4.309 4.527 0.001 0.000 0.289 170 F C 1.627 177.413 175.800 -0.023 0.000 0.772 170 F CA 1.180 59.172 58.000 -0.013 0.000 1.162 170 F CB -2.441 36.557 39.000 -0.004 0.000 1.382 170 F HN 0.481 nan 8.300 nan 0.000 0.406 171 G N -0.174 108.666 108.800 0.066 0.000 2.777 171 G HA2 0.016 3.977 3.960 0.001 0.000 0.211 171 G HA3 0.016 3.977 3.960 0.001 0.000 0.211 171 G C 0.623 175.581 174.900 0.097 0.000 1.149 171 G CA 0.371 45.513 45.100 0.070 0.000 0.785 171 G HN 0.492 nan 8.290 nan 0.000 0.536 172 E N 1.502 121.658 120.200 -0.073 0.000 2.384 172 E HA -0.043 4.308 4.350 0.001 0.000 0.266 172 E C -0.024 176.329 176.600 -0.412 0.000 1.012 172 E CA -0.203 55.956 56.400 -0.401 0.000 0.901 172 E CB 0.019 29.321 29.700 -0.663 0.000 0.967 172 E HN 0.529 nan 8.360 nan 0.000 0.435 173 H N 0.253 119.267 119.070 -0.094 0.000 3.100 173 H HA -0.221 4.336 4.556 0.001 0.000 0.271 173 H C 0.411 175.815 175.328 0.126 0.000 1.116 173 H CA 0.852 56.894 56.048 -0.009 0.000 1.177 173 H CB -2.292 27.453 29.762 -0.029 0.000 1.294 173 H HN 0.492 nan 8.280 nan 0.000 0.334 174 L N 0.683 122.053 121.223 0.244 0.000 2.489 174 L HA -0.014 4.327 4.340 0.001 0.000 0.285 174 L C 1.120 178.109 176.870 0.198 0.000 1.259 174 L CA 0.935 55.869 54.840 0.158 0.000 0.828 174 L CB 0.272 42.375 42.059 0.073 0.000 1.094 174 L HN -0.005 nan 8.230 nan 0.000 0.524 175 K N 1.659 122.121 120.400 0.102 0.000 2.281 175 K HA 0.346 4.667 4.320 0.001 0.000 0.242 175 K C -1.885 174.753 176.600 0.063 0.000 0.971 175 K CA -2.006 54.343 56.287 0.103 0.000 0.834 175 K CB 1.203 33.757 32.500 0.090 0.000 1.181 175 K HN 0.088 nan 8.250 nan 0.000 0.435 176 P HA 0.021 nan 4.420 nan 0.000 0.220 176 P C -0.151 177.187 177.300 0.064 0.000 1.148 176 P CA 1.163 64.296 63.100 0.054 0.000 0.803 176 P CB 0.322 32.063 31.700 0.068 0.000 0.782 177 I N -0.307 120.325 120.570 0.103 0.000 2.500 177 I HA 0.304 4.474 4.170 0.001 0.000 0.286 177 I C -0.580 175.665 176.117 0.214 0.000 1.063 177 I CA -0.658 60.743 61.300 0.168 0.000 1.062 177 I CB 1.844 39.970 38.000 0.210 0.000 1.223 177 I HN -0.089 nan 8.210 nan 0.000 0.435 178 Q N 4.936 124.866 119.800 0.216 0.000 2.479 178 Q HA 0.486 4.827 4.340 0.001 0.000 0.276 178 Q C -1.739 174.203 176.000 -0.096 0.000 0.989 178 Q CA -1.258 54.617 55.803 0.120 0.000 0.864 178 Q CB 2.075 30.826 28.738 0.023 0.000 1.444 178 Q HN 0.361 nan 8.270 nan 0.000 0.388 179 K N 1.386 121.587 120.400 -0.331 0.000 2.380 179 K HA 0.170 4.491 4.320 0.001 0.000 0.267 179 K C 0.185 176.523 176.600 -0.438 0.000 0.990 179 K CA 0.588 56.544 56.287 -0.551 0.000 0.946 179 K CB 0.518 32.696 32.500 -0.536 0.000 0.937 179 K HN 0.773 nan 8.250 nan 0.000 0.491 180 T N -0.590 113.619 114.554 -0.576 0.000 2.795 180 T HA 0.020 4.371 4.350 0.001 0.000 0.314 180 T C 0.256 174.731 174.700 -0.375 0.000 1.069 180 T CA -0.824 60.905 62.100 -0.619 0.000 1.071 180 T CB 0.464 68.845 68.868 -0.811 0.000 0.988 180 T HN 0.337 nan 8.240 nan 0.000 0.543 181 D N 0.055 120.254 120.400 -0.334 0.000 2.371 181 D HA 0.370 5.011 4.640 0.001 0.000 0.242 181 D C 1.451 177.732 176.300 -0.031 0.000 1.218 181 D CA -0.068 53.842 54.000 -0.150 0.000 0.945 181 D CB 0.654 41.384 40.800 -0.116 0.000 1.137 181 D HN 0.701 nan 8.370 nan 0.000 0.464 182 A N 1.528 124.341 122.820 -0.011 0.000 2.019 182 A HA -0.204 4.117 4.320 0.001 0.000 0.219 182 A C 1.488 179.101 177.584 0.047 0.000 1.164 182 A CA 1.283 53.324 52.037 0.007 0.000 0.644 182 A CB -0.515 18.483 19.000 -0.003 0.000 0.805 182 A HN 0.643 nan 8.150 nan 0.000 0.449 183 N N -2.032 116.726 118.700 0.096 0.000 2.467 183 N HA -0.035 4.706 4.740 0.001 0.000 0.184 183 N C 0.030 175.591 175.510 0.084 0.000 1.106 183 N CA 0.006 53.107 53.050 0.085 0.000 0.892 183 N CB -0.205 38.330 38.487 0.080 0.000 0.969 183 N HN 0.551 nan 8.380 nan 0.000 0.454 184 W N 2.025 123.275 121.300 -0.083 0.000 2.415 184 W HA 0.495 5.156 4.660 0.002 0.000 0.355 184 W C -1.814 174.669 176.519 -0.060 0.000 1.161 184 W CA -1.694 55.602 57.345 -0.081 0.000 1.315 184 W CB 0.004 29.345 29.460 -0.199 0.000 1.261 184 W HN -0.151 nan 8.180 nan 0.000 0.636 185 P HA -0.067 nan 4.420 nan 0.000 0.268 185 P C -0.542 176.833 177.300 0.125 0.000 1.208 185 P CA 0.072 63.301 63.100 0.215 0.000 0.777 185 P CB 0.600 32.530 31.700 0.384 0.000 0.875 186 D N 1.750 122.216 120.400 0.110 0.000 2.339 186 D HA 0.374 5.014 4.640 0.001 0.000 0.241 186 D C -0.823 175.542 176.300 0.108 0.000 1.183 186 D CA -0.050 53.949 54.000 -0.001 0.000 0.859 186 D CB -0.651 40.166 40.800 0.027 0.000 1.067 186 D HN 0.260 nan 8.370 nan 0.000 0.484 187 F N 1.296 121.218 119.950 -0.048 0.000 2.741 187 F HA 0.451 4.979 4.527 0.001 0.000 0.313 187 F C -1.700 173.992 175.800 -0.180 0.000 1.153 187 F CA -1.459 56.503 58.000 -0.063 0.000 0.931 187 F CB 0.680 39.669 39.000 -0.019 0.000 1.335 187 F HN -0.017 nan 8.300 nan 0.000 0.460 188 Y N 1.731 122.058 120.300 0.045 0.000 2.316 188 Y HA 0.505 5.056 4.550 0.002 0.000 0.331 188 Y C 0.484 176.349 175.900 -0.059 0.000 1.083 188 Y CA -0.234 57.791 58.100 -0.125 0.000 1.206 188 Y CB 1.017 39.270 38.460 -0.347 0.000 1.195 188 Y HN 0.363 nan 8.280 nan 0.000 0.497 189 R N 4.461 124.961 120.500 -0.001 0.000 2.298 189 R HA 0.387 4.728 4.340 0.001 0.000 0.310 189 R C -1.217 175.062 176.300 -0.035 0.000 1.068 189 R CA -0.413 55.663 56.100 -0.040 0.000 0.957 189 R CB 0.503 30.703 30.300 -0.167 0.000 1.003 189 R HN 0.577 nan 8.270 nan 0.000 0.454 190 L N 3.933 125.106 121.223 -0.084 0.000 2.276 190 L HA 0.308 4.649 4.340 0.001 0.000 0.286 190 L C -0.059 176.754 176.870 -0.094 0.000 1.024 190 L CA -0.247 54.550 54.840 -0.071 0.000 0.826 190 L CB 1.375 43.384 42.059 -0.084 0.000 1.211 190 L HN 0.522 nan 8.230 nan 0.000 0.422 191 Q N 4.631 124.395 119.800 -0.061 0.000 2.965 191 Q HA 0.244 4.585 4.340 0.001 0.000 0.288 191 Q C -2.007 173.960 176.000 -0.056 0.000 0.974 191 Q CA -1.483 54.266 55.803 -0.091 0.000 0.849 191 Q CB 1.691 30.372 28.738 -0.095 0.000 1.280 191 Q HN 0.377 nan 8.270 nan 0.000 0.441 192 P HA 0.005 nan 4.420 nan 0.000 0.255 192 P C 0.289 177.598 177.300 0.014 0.000 1.248 192 P CA 0.182 63.298 63.100 0.026 0.000 0.807 192 P CB 0.362 32.078 31.700 0.027 0.000 1.150 193 L N -1.260 119.874 121.223 -0.150 0.000 2.769 193 L HA 0.276 4.617 4.340 0.001 0.000 0.240 193 L C 1.618 178.327 176.870 -0.268 0.000 1.163 193 L CA 0.345 54.976 54.840 -0.348 0.000 0.962 193 L CB -0.545 41.230 42.059 -0.472 0.000 1.258 193 L HN -0.185 nan 8.230 nan 0.000 0.513 194 L N -0.334 120.779 121.223 -0.183 0.000 2.093 194 L HA -0.171 4.170 4.340 0.001 0.000 0.208 194 L C 2.252 178.988 176.870 -0.223 0.000 1.085 194 L CA 1.137 55.763 54.840 -0.357 0.000 0.755 194 L CB -0.608 41.047 42.059 -0.673 0.000 0.904 194 L HN 0.529 nan 8.230 nan 0.000 0.435 195 H N -3.133 115.966 119.070 0.049 0.000 2.547 195 H HA -0.041 4.516 4.556 0.002 0.000 0.266 195 H C -0.113 175.291 175.328 0.127 0.000 0.988 195 H CA -0.509 55.617 56.048 0.130 0.000 1.147 195 H CB -0.640 29.176 29.762 0.089 0.000 1.365 195 H HN 0.164 nan 8.280 nan 0.000 0.589 196 W N 3.975 125.012 121.300 -0.438 0.000 2.238 196 W HA 0.145 4.806 4.660 0.002 0.000 0.321 196 W C 0.486 176.921 176.519 -0.140 0.000 1.293 196 W CA -0.270 56.911 57.345 -0.274 0.000 1.204 196 W CB 0.519 29.780 29.460 -0.332 0.000 1.167 196 W HN 0.324 nan 8.180 nan 0.000 0.553 197 N N 1.336 120.080 118.700 0.073 0.000 2.530 197 N HA 0.315 5.056 4.740 0.001 0.000 0.283 197 N C 0.357 175.894 175.510 0.045 0.000 1.238 197 N CA -0.699 52.385 53.050 0.056 0.000 0.971 197 N CB 0.199 38.712 38.487 0.044 0.000 1.195 197 N HN 0.301 nan 8.380 nan 0.000 0.583 198 L N -0.323 120.910 121.223 0.017 0.000 2.083 198 L HA 0.104 4.445 4.340 0.001 0.000 0.209 198 L C 2.092 178.962 176.870 -0.000 0.000 1.083 198 L CA 2.069 56.861 54.840 -0.080 0.000 0.752 198 L CB -1.314 40.750 42.059 0.007 0.000 0.899 198 L HN 0.793 nan 8.230 nan 0.000 0.433 199 A N -0.447 122.497 122.820 0.205 0.000 1.933 199 A HA -0.250 4.071 4.320 0.001 0.000 0.218 199 A C 2.048 179.806 177.584 0.290 0.000 1.175 199 A CA 2.045 54.333 52.037 0.418 0.000 0.628 199 A CB -0.971 18.256 19.000 0.378 0.000 0.814 199 A HN 0.689 nan 8.150 nan 0.000 0.444 200 N N 0.051 118.835 118.700 0.141 0.000 2.084 200 N HA -0.114 4.626 4.740 0.001 0.000 0.190 200 N C 1.545 177.209 175.510 0.256 0.000 1.030 200 N CA 1.427 54.520 53.050 0.073 0.000 0.849 200 N CB -0.231 38.114 38.487 -0.237 0.000 1.012 200 N HN 0.338 nan 8.380 nan 0.000 0.423 201 I N 0.334 121.031 120.570 0.211 0.000 2.163 201 I HA -0.255 3.915 4.170 0.001 0.000 0.243 201 I C 1.833 177.925 176.117 -0.042 0.000 1.085 201 I CA 1.498 62.832 61.300 0.056 0.000 1.347 201 I CB -1.171 36.652 38.000 -0.294 0.000 1.044 201 I HN 0.361 nan 8.210 nan 0.000 0.408 202 W N 0.650 121.870 121.300 -0.133 0.000 2.381 202 W HA -0.186 4.474 4.660 0.001 0.000 0.301 202 W C 3.076 179.238 176.519 -0.594 0.000 1.205 202 W CA 0.886 57.965 57.345 -0.443 0.000 1.285 202 W CB -0.606 28.402 29.460 -0.753 0.000 1.133 202 W HN 0.039 nan 8.180 nan 0.000 0.521 203 S N 0.330 115.868 115.700 -0.270 0.000 2.359 203 S HA -0.272 4.199 4.470 0.001 0.000 0.224 203 S C 1.743 176.485 174.600 0.237 0.000 1.035 203 S CA 1.647 59.870 58.200 0.038 0.000 1.018 203 S CB -0.658 62.787 63.200 0.409 0.000 0.876 203 S HN 0.245 nan 8.310 nan 0.000 0.448 204 F N 1.389 121.353 119.950 0.022 0.000 2.146 204 F HA 0.094 4.622 4.527 0.001 0.000 0.298 204 F C 1.856 177.677 175.800 0.036 0.000 1.096 204 F CA 1.172 59.109 58.000 -0.105 0.000 1.275 204 F CB -0.554 38.369 39.000 -0.128 0.000 1.008 204 F HN 0.286 nan 8.300 nan 0.000 0.480 205 L N 0.160 121.411 121.223 0.046 0.000 2.093 205 L HA -0.130 4.211 4.340 0.001 0.000 0.208 205 L C 2.050 178.852 176.870 -0.113 0.000 1.085 205 L CA 1.699 56.513 54.840 -0.044 0.000 0.755 205 L CB -0.839 41.245 42.059 0.042 0.000 0.904 205 L HN 0.206 nan 8.230 nan 0.000 0.435 206 L N -2.101 119.048 121.223 -0.124 0.000 2.056 206 L HA -0.237 4.103 4.340 0.001 0.000 0.207 206 L C 2.454 179.265 176.870 -0.098 0.000 1.078 206 L CA 1.373 56.088 54.840 -0.208 0.000 0.749 206 L CB -0.758 41.113 42.059 -0.313 0.000 0.901 206 L HN 0.311 nan 8.230 nan 0.000 0.433 207 Y N 0.883 121.132 120.300 -0.084 0.000 2.274 207 Y HA -0.294 4.257 4.550 0.002 0.000 0.290 207 Y C 2.871 178.704 175.900 -0.112 0.000 1.145 207 Y CA 1.426 59.522 58.100 -0.008 0.000 1.203 207 Y CB -0.196 38.415 38.460 0.251 0.000 0.984 207 Y HN 0.276 nan 8.280 nan 0.000 0.533 208 S N -0.046 115.501 115.700 -0.255 0.000 2.419 208 S HA -0.222 4.249 4.470 0.001 0.000 0.233 208 S C 1.381 175.851 174.600 -0.216 0.000 1.016 208 S CA 1.090 59.102 58.200 -0.314 0.000 0.974 208 S CB -0.609 62.378 63.200 -0.355 0.000 0.786 208 S HN 0.701 nan 8.310 nan 0.000 0.492 209 N N 0.867 119.440 118.700 -0.211 0.000 2.741 209 N HA -0.141 4.600 4.740 0.001 0.000 0.251 209 N C -0.989 174.533 175.510 0.020 0.000 1.112 209 N CA 1.041 53.978 53.050 -0.187 0.000 0.750 209 N CB -1.480 36.761 38.487 -0.410 0.000 1.119 209 N HN 0.635 nan 8.380 nan 0.000 0.561 210 E N 0.423 120.670 120.200 0.078 0.000 2.319 210 E HA 0.336 4.687 4.350 0.001 0.000 0.268 210 E C -2.044 174.664 176.600 0.180 0.000 1.050 210 E CA -1.366 55.148 56.400 0.190 0.000 0.878 210 E CB 0.328 30.163 29.700 0.224 0.000 1.066 210 E HN 0.257 nan 8.360 nan 0.000 0.406 211 P HA 0.182 nan 4.420 nan 0.000 0.268 211 P C -0.285 177.280 177.300 0.441 0.000 1.205 211 P CA 0.326 63.593 63.100 0.279 0.000 0.771 211 P CB 0.567 32.425 31.700 0.263 0.000 0.858 212 I N 1.894 122.653 120.570 0.315 0.000 2.530 212 I HA 0.201 4.372 4.170 0.001 0.000 0.297 212 I C 0.753 176.771 176.117 -0.164 0.000 1.011 212 I CA -1.127 60.278 61.300 0.174 0.000 1.107 212 I CB 1.970 40.095 38.000 0.207 0.000 1.285 212 I HN 0.399 nan 8.210 nan 0.000 0.436 213 C N 5.639 124.454 119.300 -0.808 0.000 2.523 213 C HA -0.035 4.426 4.460 0.001 0.000 0.406 213 C C 1.835 176.679 174.990 -0.243 0.000 1.449 213 C CA 0.007 58.463 59.018 -0.937 0.000 1.588 213 C CB -0.407 26.781 27.740 -0.919 0.000 2.514 213 C HN 0.791 nan 8.230 nan 0.000 0.606 214 E N 3.157 123.275 120.200 -0.136 0.000 2.418 214 E HA -0.085 4.265 4.350 0.001 0.000 0.197 214 E C 1.909 178.550 176.600 0.069 0.000 1.026 214 E CA 0.721 57.169 56.400 0.081 0.000 0.862 214 E CB 0.012 29.794 29.700 0.137 0.000 0.799 214 E HN 0.827 nan 8.360 nan 0.000 0.518 215 L N -0.163 120.906 121.223 -0.256 0.000 2.081 215 L HA -0.238 4.103 4.340 0.001 0.000 0.212 215 L C 2.198 179.063 176.870 -0.008 0.000 1.080 215 L CA 1.312 55.941 54.840 -0.351 0.000 0.754 215 L CB -0.657 40.782 42.059 -1.033 0.000 0.893 215 L HN 0.159 nan 8.230 nan 0.000 0.433 216 Y N -0.378 120.004 120.300 0.138 0.000 2.224 216 Y HA -0.236 4.315 4.550 0.002 0.000 0.289 216 Y C 2.757 178.668 175.900 0.020 0.000 1.146 216 Y CA 1.146 59.374 58.100 0.213 0.000 1.182 216 Y CB -0.560 38.144 38.460 0.408 0.000 0.983 216 Y HN 0.079 nan 8.280 nan 0.000 0.524 217 R N -0.154 120.494 120.500 0.248 0.000 2.159 217 R HA -0.172 4.169 4.340 0.001 0.000 0.237 217 R C 1.037 177.235 176.300 -0.170 0.000 1.131 217 R CA 1.551 57.644 56.100 -0.012 0.000 0.982 217 R CB -0.987 29.426 30.300 0.188 0.000 0.868 217 R HN 0.438 nan 8.270 nan 0.000 0.453 218 Y N -1.529 118.773 120.300 0.003 0.000 2.461 218 Y HA 0.276 4.827 4.550 0.002 0.000 0.277 218 Y C 1.333 177.191 175.900 -0.071 0.000 1.182 218 Y CA 0.428 58.532 58.100 0.007 0.000 1.276 218 Y CB 1.001 39.505 38.460 0.073 0.000 1.087 218 Y HN 0.327 nan 8.280 nan 0.000 0.519 219 G N -0.999 107.803 108.800 0.004 0.000 2.192 219 G HA2 -0.236 3.725 3.960 0.001 0.000 0.193 219 G HA3 -0.236 3.725 3.960 0.001 0.000 0.193 219 G C -0.058 174.727 174.900 -0.191 0.000 0.999 219 G CA -0.765 44.260 45.100 -0.125 0.000 0.659 219 G HN 0.132 nan 8.290 nan 0.000 0.503 220 F N 1.505 121.428 119.950 -0.045 0.000 2.418 220 F HA 0.477 5.005 4.527 0.001 0.000 0.341 220 F C 1.864 177.841 175.800 0.296 0.000 1.120 220 F CA 1.160 59.169 58.000 0.016 0.000 1.232 220 F CB 1.541 40.443 39.000 -0.163 0.000 1.175 220 F HN 0.085 nan 8.300 nan 0.000 0.569 221 T N -3.011 111.839 114.554 0.494 0.000 2.975 221 T HA 0.224 4.575 4.350 0.001 0.000 0.261 221 T C 0.159 175.162 174.700 0.504 0.000 0.984 221 T CA -0.001 62.453 62.100 0.589 0.000 0.911 221 T CB 0.248 69.377 68.868 0.435 0.000 1.127 221 T HN 0.445 nan 8.240 nan 0.000 0.514 222 S N 0.753 116.713 115.700 0.433 0.000 2.603 222 S HA 0.572 5.043 4.470 0.001 0.000 0.274 222 S C -1.506 173.248 174.600 0.257 0.000 1.168 222 S CA -0.853 57.534 58.200 0.311 0.000 0.963 222 S CB 0.830 64.160 63.200 0.218 0.000 1.078 222 S HN 0.380 nan 8.310 nan 0.000 0.477 223 L N 5.225 126.555 121.223 0.178 0.000 2.353 223 L HA 0.500 4.841 4.340 0.001 0.000 0.269 223 L C 1.253 178.229 176.870 0.177 0.000 1.085 223 L CA -0.555 54.337 54.840 0.086 0.000 0.938 223 L CB 0.308 42.313 42.059 -0.090 0.000 1.312 223 L HN 0.807 nan 8.230 nan 0.000 0.429 224 G N 2.263 111.197 108.800 0.223 0.000 2.582 224 G HA2 0.107 4.068 3.960 0.001 0.000 0.232 224 G HA3 0.107 4.068 3.960 0.001 0.000 0.232 224 G C 0.023 175.014 174.900 0.152 0.000 1.458 224 G CA -0.574 44.625 45.100 0.164 0.000 1.062 224 G HN 0.656 nan 8.290 nan 0.000 0.566 225 N N -1.613 117.098 118.700 0.018 0.000 2.424 225 N HA 0.173 4.914 4.740 0.001 0.000 0.257 225 N C 1.268 176.562 175.510 -0.362 0.000 1.250 225 N CA 0.244 53.213 53.050 -0.136 0.000 0.946 225 N CB 1.275 39.685 38.487 -0.128 0.000 1.175 225 N HN 0.572 nan 8.380 nan 0.000 0.477 226 V N -3.169 116.341 119.914 -0.674 0.000 2.759 226 V HA -0.109 4.012 4.120 0.001 0.000 0.256 226 V C 1.818 177.663 176.094 -0.415 0.000 1.080 226 V CA 1.739 63.422 62.300 -1.028 0.000 1.101 226 V CB -0.955 30.358 31.823 -0.849 0.000 0.698 226 V HN 0.843 nan 8.190 nan 0.000 0.477 227 E N 1.664 121.723 120.200 -0.234 0.000 2.112 227 E HA -0.200 4.151 4.350 0.001 0.000 0.190 227 E C 2.220 178.793 176.600 -0.045 0.000 0.979 227 E CA 1.506 57.840 56.400 -0.110 0.000 0.814 227 E CB 0.094 29.747 29.700 -0.079 0.000 0.762 227 E HN 0.974 nan 8.360 nan 0.000 0.460 228 E N -0.386 119.796 120.200 -0.029 0.000 2.415 228 E HA 0.052 4.403 4.350 0.001 0.000 0.197 228 E C 0.061 176.716 176.600 0.092 0.000 1.007 228 E CA 0.178 56.595 56.400 0.028 0.000 0.890 228 E CB 0.206 29.923 29.700 0.028 0.000 0.891 228 E HN -0.131 nan 8.360 nan 0.000 0.496 229 T N 2.031 116.679 114.554 0.157 0.000 2.767 229 T HA 0.495 4.845 4.350 0.001 0.000 0.288 229 T C -0.334 174.625 174.700 0.432 0.000 0.963 229 T CA -0.450 61.845 62.100 0.324 0.000 1.019 229 T CB 1.267 70.437 68.868 0.503 0.000 0.923 229 T HN 0.073 nan 8.240 nan 0.000 0.468 230 L N 3.995 125.364 121.223 0.244 0.000 2.301 230 L HA 0.534 4.875 4.340 0.001 0.000 0.264 230 L C -2.345 174.208 176.870 -0.527 0.000 1.016 230 L CA -3.012 51.809 54.840 -0.031 0.000 0.821 230 L CB 1.942 43.956 42.059 -0.075 0.000 1.346 230 L HN 0.333 nan 8.230 nan 0.000 0.429 231 P HA -0.052 nan 4.420 nan 0.000 0.268 231 P C -0.919 175.974 177.300 -0.678 0.000 1.208 231 P CA -0.159 62.117 63.100 -1.374 0.000 0.777 231 P CB 0.310 30.875 31.700 -1.890 0.000 0.875 232 N N 3.522 122.012 118.700 -0.349 0.000 2.452 232 N HA 0.023 4.764 4.740 0.001 0.000 0.266 232 N C -1.379 174.192 175.510 0.101 0.000 1.175 232 N CA -1.638 51.401 53.050 -0.018 0.000 0.945 232 N CB 0.417 38.978 38.487 0.125 0.000 1.063 232 N HN 0.237 nan 8.380 nan 0.000 0.472 233 P HA -0.114 nan 4.420 nan 0.000 0.222 233 P C 0.624 177.911 177.300 -0.022 0.000 1.147 233 P CA 1.227 64.365 63.100 0.063 0.000 0.790 233 P CB 0.109 31.751 31.700 -0.096 0.000 0.780 234 H N -0.539 118.604 119.070 0.121 0.000 2.546 234 H HA 0.121 4.678 4.556 0.002 0.000 0.277 234 H C 1.634 177.032 175.328 0.117 0.000 1.004 234 H CA 0.699 56.807 56.048 0.100 0.000 1.231 234 H CB -0.053 29.761 29.762 0.086 0.000 1.382 234 H HN 0.244 nan 8.280 nan 0.000 0.580 235 L N 0.567 121.950 121.223 0.266 0.000 2.667 235 L HA 0.143 4.484 4.340 0.001 0.000 0.232 235 L C 1.088 178.111 176.870 0.255 0.000 1.138 235 L CA -0.128 54.883 54.840 0.286 0.000 0.921 235 L CB 0.334 42.559 42.059 0.277 0.000 1.180 235 L HN -0.061 nan 8.230 nan 0.000 0.487 236 R N 2.049 122.596 120.500 0.078 0.000 2.537 236 R HA 0.096 4.437 4.340 0.001 0.000 0.280 236 R C -0.132 176.045 176.300 -0.206 0.000 1.058 236 R CA 0.000 55.899 56.100 -0.335 0.000 1.057 236 R CB 0.599 30.716 30.300 -0.306 0.000 0.973 236 R HN 0.055 nan 8.270 nan 0.000 0.438 237 K N 2.779 122.959 120.400 -0.367 0.000 2.249 237 K HA 0.095 4.415 4.320 0.001 0.000 0.280 237 K C -0.677 175.804 176.600 -0.199 0.000 1.033 237 K CA -0.232 55.884 56.287 -0.286 0.000 0.946 237 K CB 0.860 33.097 32.500 -0.438 0.000 1.005 237 K HN 0.506 nan 8.250 nan 0.000 0.469 238 D N 1.721 122.054 120.400 -0.111 0.000 2.947 238 D HA 0.110 4.750 4.640 0.001 0.000 0.224 238 D C 0.322 176.589 176.300 -0.055 0.000 1.230 238 D CA -0.470 53.480 54.000 -0.084 0.000 0.871 238 D CB 1.469 42.231 40.800 -0.063 0.000 1.671 238 D HN 0.278 nan 8.370 nan 0.000 0.507 239 K N 1.063 121.431 120.400 -0.055 0.000 2.077 239 K HA -0.145 4.176 4.320 0.001 0.000 0.213 239 K C 0.946 177.532 176.600 -0.023 0.000 1.051 239 K CA 1.448 57.711 56.287 -0.039 0.000 0.929 239 K CB -0.035 32.443 32.500 -0.037 0.000 0.715 239 K HN 0.471 nan 8.250 nan 0.000 0.451 240 N N -0.105 118.583 118.700 -0.019 0.000 2.480 240 N HA 0.019 4.760 4.740 0.001 0.000 0.281 240 N C -0.811 174.697 175.510 -0.003 0.000 1.381 240 N CA -0.121 52.924 53.050 -0.009 0.000 0.903 240 N CB 1.162 39.644 38.487 -0.009 0.000 1.274 240 N HN -0.132 nan 8.380 nan 0.000 0.505 241 S N 0.714 116.414 115.700 0.000 0.000 2.541 241 S HA 0.191 4.662 4.470 0.001 0.000 0.283 241 S C 0.080 174.695 174.600 0.025 0.000 1.196 241 S CA -0.203 58.007 58.200 0.015 0.000 1.062 241 S CB 1.428 64.641 63.200 0.022 0.000 1.009 241 S HN 0.290 nan 8.310 nan 0.000 0.502 242 T N 5.006 119.576 114.554 0.027 0.000 2.888 242 T HA 0.347 4.697 4.350 0.001 0.000 0.301 242 T C -2.432 172.293 174.700 0.042 0.000 1.001 242 T CA -1.218 60.899 62.100 0.028 0.000 1.147 242 T CB -0.164 68.716 68.868 0.020 0.000 0.931 242 T HN 0.485 nan 8.240 nan 0.000 0.541 243 P HA 0.119 nan 4.420 nan 0.000 0.264 243 P C -0.403 176.904 177.300 0.011 0.000 1.183 243 P CA -0.022 63.137 63.100 0.098 0.000 0.763 243 P CB 0.279 32.038 31.700 0.098 0.000 0.807 244 L N 3.097 124.228 121.223 -0.154 0.000 2.395 244 L HA 0.246 4.587 4.340 0.001 0.000 0.269 244 L C 1.267 178.119 176.870 -0.029 0.000 1.133 244 L CA -0.629 54.075 54.840 -0.228 0.000 0.812 244 L CB 0.330 42.033 42.059 -0.594 0.000 1.125 244 L HN 0.404 nan 8.230 nan 0.000 0.452 245 K N 2.425 122.828 120.400 0.005 0.000 2.249 245 K HA 0.384 4.705 4.320 0.001 0.000 0.280 245 K C -0.798 175.761 176.600 -0.067 0.000 1.033 245 K CA -0.802 55.492 56.287 0.012 0.000 0.946 245 K CB 1.532 34.012 32.500 -0.034 0.000 1.005 245 K HN 0.238 nan 8.250 nan 0.000 0.469 246 L N 3.498 124.651 121.223 -0.117 0.000 2.265 246 L HA 0.178 4.519 4.340 0.001 0.000 0.288 246 L C 0.296 176.967 176.870 -0.331 0.000 1.058 246 L CA 0.065 54.667 54.840 -0.397 0.000 0.809 246 L CB 0.541 42.444 42.059 -0.261 0.000 1.179 246 L HN 0.689 nan 8.230 nan 0.000 0.429 247 N N 3.989 122.336 118.700 -0.588 0.000 2.412 247 N HA 0.016 4.757 4.740 0.001 0.000 0.184 247 N C -0.236 174.774 175.510 -0.833 0.000 1.101 247 N CA 0.741 53.314 53.050 -0.795 0.000 0.881 247 N CB 0.229 38.029 38.487 -1.144 0.000 0.969 247 N HN 0.571 nan 8.380 nan 0.000 0.459 248 F N 0.354 120.314 119.950 0.016 0.000 2.805 248 F HA 0.350 4.877 4.527 0.001 0.000 0.317 248 F C 1.549 177.390 175.800 0.068 0.000 1.146 248 F CA -0.791 57.250 58.000 0.069 0.000 1.265 248 F CB 0.126 39.149 39.000 0.038 0.000 0.992 248 F HN -0.161 nan 8.300 nan 0.000 0.511 249 E N 0.146 120.433 120.200 0.145 0.000 2.058 249 E HA -0.272 4.079 4.350 0.001 0.000 0.194 249 E C 1.653 178.348 176.600 0.158 0.000 0.997 249 E CA 1.920 58.395 56.400 0.126 0.000 0.801 249 E CB -0.167 29.589 29.700 0.094 0.000 0.746 249 E HN 0.636 nan 8.360 nan 0.000 0.450 250 W N 1.918 123.256 121.300 0.063 0.000 2.335 250 W HA -0.223 4.438 4.660 0.002 0.000 0.311 250 W C 1.937 178.525 176.519 0.116 0.000 1.213 250 W CA 1.876 59.261 57.345 0.068 0.000 1.274 250 W CB 0.087 29.573 29.460 0.044 0.000 1.148 250 W HN -0.008 nan 8.180 nan 0.000 0.498 251 E N 0.183 120.674 120.200 0.485 0.000 2.110 251 E HA -0.223 4.127 4.350 0.001 0.000 0.193 251 E C 2.013 178.669 176.600 0.094 0.000 0.988 251 E CA 2.119 58.778 56.400 0.432 0.000 0.804 251 E CB -0.562 29.438 29.700 0.499 0.000 0.745 251 E HN 0.361 nan 8.360 nan 0.000 0.458 252 I N 0.708 121.294 120.570 0.027 0.000 2.286 252 I HA -0.219 3.952 4.170 0.001 0.000 0.245 252 I C 2.058 178.082 176.117 -0.154 0.000 1.104 252 I CA 1.137 62.386 61.300 -0.086 0.000 1.397 252 I CB -0.170 37.793 38.000 -0.062 0.000 1.072 252 I HN 0.096 nan 8.210 nan 0.000 0.417 253 E N 0.706 120.797 120.200 -0.182 0.000 2.204 253 E HA -0.154 4.197 4.350 0.001 0.000 0.194 253 E C 0.675 177.056 176.600 -0.365 0.000 0.989 253 E CA 0.989 57.245 56.400 -0.241 0.000 0.824 253 E CB -0.064 29.504 29.700 -0.219 0.000 0.756 253 E HN 0.530 nan 8.360 nan 0.000 0.477 254 N N 0.510 118.882 118.700 -0.548 0.000 2.275 254 N HA 0.034 4.775 4.740 0.001 0.000 0.236 254 N C -0.592 174.659 175.510 -0.431 0.000 1.154 254 N CA -0.239 52.430 53.050 -0.635 0.000 0.866 254 N CB 0.483 38.135 38.487 -1.392 0.000 1.093 254 N HN 0.087 nan 8.380 nan 0.000 0.515 255 R N 0.030 120.296 120.500 -0.389 0.000 2.734 255 R HA -0.007 4.334 4.340 0.001 0.000 0.266 255 R C -0.499 175.453 176.300 -0.581 0.000 1.044 255 R CA -0.299 55.483 56.100 -0.529 0.000 1.128 255 R CB 0.202 30.279 30.300 -0.373 0.000 1.010 255 R HN 0.120 nan 8.270 nan 0.000 0.461 256 Y N 2.152 121.911 120.300 -0.902 0.000 2.632 256 Y HA 0.005 4.556 4.550 0.001 0.000 0.329 256 Y C -0.185 175.421 175.900 -0.491 0.000 1.174 256 Y CA 0.454 58.176 58.100 -0.629 0.000 1.469 256 Y CB 0.612 38.745 38.460 -0.545 0.000 1.242 256 Y HN 0.463 nan 8.280 nan 0.000 0.540 257 K N 5.769 125.664 120.400 -0.841 0.000 2.298 257 K HA 0.154 4.475 4.320 0.001 0.000 0.280 257 K C -0.729 175.583 176.600 -0.480 0.000 1.032 257 K CA -0.547 55.398 56.287 -0.569 0.000 0.958 257 K CB 0.502 32.759 32.500 -0.406 0.000 0.978 257 K HN 0.631 nan 8.250 nan 0.000 0.472 258 H N 1.408 120.360 119.070 -0.198 0.000 2.525 258 H HA 0.165 4.722 4.556 0.001 0.000 0.340 258 H C 0.226 175.498 175.328 -0.094 0.000 1.168 258 H CA -0.872 55.118 56.048 -0.097 0.000 1.247 258 H CB 1.351 31.086 29.762 -0.045 0.000 1.568 258 H HN 0.697 nan 8.280 nan 0.000 0.536 259 N N -0.610 118.133 118.700 0.072 0.000 2.823 259 N HA 0.048 4.789 4.740 0.001 0.000 0.324 259 N C 1.017 176.521 175.510 -0.010 0.000 1.336 259 N CA -0.603 52.452 53.050 0.008 0.000 0.861 259 N CB 0.617 39.099 38.487 -0.008 0.000 1.157 259 N HN 0.601 nan 8.380 nan 0.000 0.585 260 E N -1.024 119.163 120.200 -0.023 0.000 2.106 260 E HA -0.093 4.258 4.350 0.001 0.000 0.192 260 E C 1.369 177.939 176.600 -0.050 0.000 0.984 260 E CA 0.902 57.283 56.400 -0.031 0.000 0.806 260 E CB -0.022 29.663 29.700 -0.026 0.000 0.750 260 E HN 0.388 nan 8.360 nan 0.000 0.458 261 V N 0.483 120.363 119.914 -0.056 0.000 2.667 261 V HA -0.162 3.959 4.120 0.001 0.000 0.252 261 V C 2.271 178.295 176.094 -0.118 0.000 1.065 261 V CA 1.999 64.254 62.300 -0.076 0.000 1.083 261 V CB -0.248 31.534 31.823 -0.069 0.000 0.692 261 V HN 0.493 nan 8.190 nan 0.000 0.468 262 T N -3.746 110.722 114.554 -0.143 0.000 3.010 262 T HA 0.196 4.546 4.350 0.001 0.000 0.257 262 T C 0.734 175.159 174.700 -0.458 0.000 1.020 262 T CA -0.269 61.663 62.100 -0.280 0.000 0.938 262 T CB 0.320 69.032 68.868 -0.260 0.000 1.049 262 T HN 0.188 nan 8.240 nan 0.000 0.522 263 K N 2.412 122.676 120.400 -0.227 0.000 2.286 263 K HA 0.581 4.902 4.320 0.001 0.000 0.256 263 K C -0.478 176.039 176.600 -0.137 0.000 0.999 263 K CA 0.130 56.344 56.287 -0.121 0.000 0.908 263 K CB 0.259 32.754 32.500 -0.009 0.000 0.981 263 K HN 0.397 nan 8.250 nan 0.000 0.500 264 A N 2.542 125.348 122.820 -0.023 0.000 2.393 264 A HA 0.441 4.762 4.320 0.001 0.000 0.306 264 A C -1.138 176.450 177.584 0.006 0.000 1.050 264 A CA -0.699 51.319 52.037 -0.033 0.000 0.724 264 A CB 1.096 20.098 19.000 0.004 0.000 1.248 264 A HN 0.703 nan 8.150 nan 0.000 0.424 265 E N 1.633 121.823 120.200 -0.017 0.000 2.373 265 E HA 0.501 4.852 4.350 0.001 0.000 0.263 265 E C -2.290 174.330 176.600 0.034 0.000 1.073 265 E CA -1.221 55.181 56.400 0.003 0.000 0.894 265 E CB 0.298 29.989 29.700 -0.015 0.000 1.008 265 E HN 0.456 nan 8.360 nan 0.000 0.420 266 P HA 0.079 nan 4.420 nan 0.000 0.265 266 P C -0.764 176.583 177.300 0.080 0.000 1.193 266 P CA 0.515 63.661 63.100 0.077 0.000 0.765 266 P CB 0.308 32.050 31.700 0.071 0.000 0.823 267 I N 5.188 125.835 120.570 0.128 0.000 2.388 267 I HA 0.258 4.429 4.170 0.001 0.000 0.281 267 I C -2.221 173.984 176.117 0.147 0.000 1.046 267 I CA -2.336 59.049 61.300 0.142 0.000 1.187 267 I CB 1.295 39.435 38.000 0.233 0.000 1.351 267 I HN 0.125 nan 8.210 nan 0.000 0.472 268 P HA 0.207 nan 4.420 nan 0.000 0.275 268 P C 0.007 177.337 177.300 0.049 0.000 1.228 268 P CA -0.437 62.712 63.100 0.083 0.000 0.786 268 P CB 1.053 32.790 31.700 0.061 0.000 0.927 269 I N 1.494 122.077 120.570 0.021 0.000 2.710 269 I HA 0.163 4.334 4.170 0.001 0.000 0.286 269 I C 0.340 176.414 176.117 -0.071 0.000 1.181 269 I CA -0.297 60.954 61.300 -0.082 0.000 1.430 269 I CB 0.547 38.400 38.000 -0.245 0.000 1.367 269 I HN 0.385 nan 8.210 nan 0.000 0.577 270 A N 5.793 128.572 122.820 -0.069 0.000 2.498 270 A HA 0.039 4.360 4.320 0.001 0.000 0.239 270 A C 0.941 178.494 177.584 -0.051 0.000 1.068 270 A CA -0.196 51.817 52.037 -0.039 0.000 0.766 270 A CB 0.142 19.132 19.000 -0.018 0.000 1.003 270 A HN 0.878 nan 8.150 nan 0.000 0.497 271 D N 0.867 121.250 120.400 -0.028 0.000 2.158 271 D HA -0.211 4.430 4.640 0.001 0.000 0.197 271 D C 1.890 178.175 176.300 -0.025 0.000 0.995 271 D CA 1.931 55.915 54.000 -0.026 0.000 0.846 271 D CB -0.110 40.684 40.800 -0.010 0.000 0.941 271 D HN 0.930 nan 8.370 nan 0.000 0.456 272 E N 0.689 120.881 120.200 -0.015 0.000 2.153 272 E HA -0.189 4.162 4.350 0.001 0.000 0.194 272 E C 1.006 177.605 176.600 -0.001 0.000 0.988 272 E CA 1.183 57.580 56.400 -0.006 0.000 0.811 272 E CB 0.010 29.710 29.700 0.000 0.000 0.746 272 E HN 0.108 nan 8.360 nan 0.000 0.466 273 D N 0.729 121.122 120.400 -0.011 0.000 2.194 273 D HA -0.087 4.554 4.640 0.001 0.000 0.204 273 D C 2.041 178.296 176.300 -0.076 0.000 0.964 273 D CA 0.506 54.500 54.000 -0.010 0.000 0.846 273 D CB -0.151 40.623 40.800 -0.043 0.000 0.962 273 D HN 0.212 nan 8.370 nan 0.000 0.490 274 L N 0.870 122.016 121.223 -0.128 0.000 2.046 274 L HA -0.143 4.198 4.340 0.001 0.000 0.208 274 L C 2.193 179.034 176.870 -0.050 0.000 1.077 274 L CA 1.234 55.986 54.840 -0.146 0.000 0.747 274 L CB -0.362 41.620 42.059 -0.128 0.000 0.896 274 L HN -0.163 nan 8.230 nan 0.000 0.432 275 V N -0.193 119.705 119.914 -0.026 0.000 2.332 275 V HA -0.347 3.774 4.120 0.001 0.000 0.248 275 V C 2.589 178.680 176.094 -0.005 0.000 1.055 275 V CA 2.234 64.529 62.300 -0.008 0.000 1.038 275 V CB -0.720 31.101 31.823 -0.004 0.000 0.651 275 V HN 0.476 nan 8.190 nan 0.000 0.450 276 K N -0.297 120.109 120.400 0.010 0.000 2.057 276 K HA -0.106 4.215 4.320 0.001 0.000 0.207 276 K C 2.010 178.629 176.600 0.031 0.000 1.049 276 K CA 1.632 57.938 56.287 0.031 0.000 0.931 276 K CB -0.294 32.257 32.500 0.086 0.000 0.714 276 K HN 0.403 nan 8.250 nan 0.000 0.440 277 I N 1.114 121.708 120.570 0.040 0.000 2.353 277 I HA -0.214 3.957 4.170 0.001 0.000 0.248 277 I C 1.967 178.112 176.117 0.046 0.000 1.119 277 I CA 1.199 62.534 61.300 0.059 0.000 1.417 277 I CB -0.164 37.883 38.000 0.078 0.000 1.078 277 I HN 0.171 nan 8.210 nan 0.000 0.421 278 E N 0.810 121.025 120.200 0.025 0.000 2.110 278 E HA -0.201 4.150 4.350 0.001 0.000 0.193 278 E C 1.635 178.174 176.600 -0.102 0.000 0.988 278 E CA 0.972 57.381 56.400 0.016 0.000 0.804 278 E CB -0.155 29.563 29.700 0.031 0.000 0.745 278 E HN 0.426 nan 8.360 nan 0.000 0.458 279 N N 0.595 119.206 118.700 -0.149 0.000 2.453 279 N HA -0.080 4.661 4.740 0.001 0.000 0.183 279 N C 1.588 176.808 175.510 -0.483 0.000 1.041 279 N CA 0.583 53.438 53.050 -0.325 0.000 0.900 279 N CB -0.011 38.385 38.487 -0.151 0.000 0.961 279 N HN 0.210 nan 8.380 nan 0.000 0.443 280 L N -0.324 120.759 121.223 -0.233 0.000 2.201 280 L HA -0.068 4.273 4.340 0.001 0.000 0.212 280 L C 0.066 176.896 176.870 -0.068 0.000 1.105 280 L CA 0.571 55.348 54.840 -0.105 0.000 0.775 280 L CB -0.558 41.538 42.059 0.061 0.000 0.913 280 L HN 0.285 nan 8.230 nan 0.000 0.440 281 H N 0.001 119.097 119.070 0.044 0.000 2.791 281 H HA -0.126 4.431 4.556 0.001 0.000 0.302 281 H C -0.168 175.149 175.328 -0.018 0.000 1.198 281 H CA 0.717 56.772 56.048 0.011 0.000 1.145 281 H CB -1.710 28.053 29.762 0.003 0.000 1.385 281 H HN 0.469 nan 8.280 nan 0.000 0.409 282 E N 0.108 120.348 120.200 0.067 0.000 2.390 282 E HA 0.416 4.767 4.350 0.001 0.000 0.277 282 E C -0.461 176.052 176.600 -0.145 0.000 0.939 282 E CA -0.711 55.632 56.400 -0.094 0.000 0.769 282 E CB 2.627 32.222 29.700 -0.176 0.000 1.251 282 E HN 0.111 nan 8.360 nan 0.000 0.450 283 D N -0.053 120.148 120.400 -0.331 0.000 2.299 283 D HA 0.504 5.144 4.640 0.001 0.000 0.243 283 D C -1.395 174.540 176.300 -0.609 0.000 0.982 283 D CA -0.274 53.554 54.000 -0.286 0.000 0.924 283 D CB 0.898 41.562 40.800 -0.226 0.000 1.238 283 D HN 0.230 nan 8.370 nan 0.000 0.484 284 Y N 0.655 120.832 120.300 -0.205 0.000 2.477 284 Y HA 0.360 4.911 4.550 0.001 0.000 0.347 284 Y C -0.399 175.318 175.900 -0.305 0.000 0.981 284 Y CA -1.053 56.923 58.100 -0.207 0.000 1.033 284 Y CB 1.121 39.491 38.460 -0.151 0.000 1.245 284 Y HN 0.276 nan 8.280 nan 0.000 0.455 285 Y N 3.726 123.913 120.300 -0.188 0.000 2.550 285 Y HA 0.091 4.642 4.550 0.002 0.000 0.343 285 Y C -1.805 173.891 175.900 -0.339 0.000 1.245 285 Y CA -1.334 56.524 58.100 -0.403 0.000 1.462 285 Y CB -0.067 38.023 38.460 -0.617 0.000 1.340 285 Y HN 0.317 nan 8.280 nan 0.000 0.604 286 P HA -0.006 nan 4.420 nan 0.000 0.272 286 P C 0.572 177.455 177.300 -0.695 0.000 1.240 286 P CA 0.128 62.801 63.100 -0.711 0.000 0.791 286 P CB 0.721 31.538 31.700 -1.471 0.000 0.978 287 G N 0.415 108.820 108.800 -0.658 0.000 2.448 287 G HA2 -0.224 3.737 3.960 0.001 0.000 0.219 287 G HA3 -0.224 3.737 3.960 0.001 0.000 0.219 287 G C 0.883 175.372 174.900 -0.685 0.000 1.127 287 G CA 0.219 45.136 45.100 -0.304 0.000 0.766 287 G HN 0.703 nan 8.290 nan 0.000 0.552 288 W N -1.172 119.442 121.300 -1.143 0.000 2.961 288 W HA 0.338 4.999 4.660 0.002 0.000 0.240 288 W C 1.028 177.293 176.519 -0.424 0.000 1.305 288 W CA -0.635 55.821 57.345 -1.482 0.000 1.465 288 W CB -0.562 28.181 29.460 -1.194 0.000 1.135 288 W HN 0.095 nan 8.180 nan 0.000 0.688 289 Y N 0.813 120.949 120.300 -0.273 0.000 2.546 289 Y HA 0.179 4.730 4.550 0.002 0.000 0.287 289 Y C 0.821 176.711 175.900 -0.016 0.000 1.158 289 Y CA -0.085 57.941 58.100 -0.123 0.000 1.307 289 Y CB -0.258 38.033 38.460 -0.282 0.000 1.036 289 Y HN -0.071 nan 8.280 nan 0.000 0.532 290 L N 0.343 121.685 121.223 0.198 0.000 2.272 290 L HA 0.326 4.667 4.340 0.001 0.000 0.289 290 L C 0.617 177.743 176.870 0.427 0.000 1.032 290 L CA -0.314 54.694 54.840 0.279 0.000 0.810 290 L CB 1.113 43.358 42.059 0.311 0.000 1.205 290 L HN 0.033 nan 8.230 nan 0.000 0.422 291 V N -0.283 119.810 119.914 0.298 0.000 3.432 291 V HA 0.352 4.473 4.120 0.001 0.000 0.298 291 V C 0.234 176.440 176.094 0.187 0.000 1.464 291 V CA -0.259 62.232 62.300 0.319 0.000 1.046 291 V CB 0.389 32.379 31.823 0.278 0.000 0.887 291 V HN 0.717 nan 8.190 nan 0.000 0.441 292 D N 2.088 122.566 120.400 0.130 0.000 2.393 292 D HA 0.141 4.782 4.640 0.001 0.000 0.232 292 D C 0.911 177.248 176.300 0.062 0.000 1.192 292 D CA 0.198 54.235 54.000 0.062 0.000 0.882 292 D CB 0.900 41.702 40.800 0.002 0.000 1.038 292 D HN 0.323 nan 8.370 nan 0.000 0.499 293 D N 3.071 123.507 120.400 0.060 0.000 2.158 293 D HA -0.219 4.422 4.640 0.001 0.000 0.197 293 D C 1.699 178.018 176.300 0.030 0.000 0.995 293 D CA 0.981 55.011 54.000 0.049 0.000 0.846 293 D CB 0.306 41.130 40.800 0.039 0.000 0.941 293 D HN 0.630 nan 8.370 nan 0.000 0.456 294 K N 0.965 121.373 120.400 0.012 0.000 2.362 294 K HA -0.060 4.261 4.320 0.001 0.000 0.200 294 K C 1.806 178.405 176.600 -0.003 0.000 1.046 294 K CA 0.660 56.947 56.287 -0.000 0.000 0.952 294 K CB -0.093 32.401 32.500 -0.010 0.000 0.753 294 K HN 0.194 nan 8.250 nan 0.000 0.466 295 L N 0.969 122.184 121.223 -0.014 0.000 2.640 295 L HA 0.154 4.495 4.340 0.001 0.000 0.230 295 L C 2.139 179.053 176.870 0.074 0.000 1.123 295 L CA -0.029 54.796 54.840 -0.024 0.000 0.900 295 L CB -0.047 41.891 42.059 -0.201 0.000 1.146 295 L HN 0.283 nan 8.230 nan 0.000 0.484 296 E N 1.427 121.678 120.200 0.086 0.000 2.118 296 E HA -0.183 4.168 4.350 0.001 0.000 0.195 296 E C 1.515 178.201 176.600 0.142 0.000 0.992 296 E CA 1.119 57.596 56.400 0.128 0.000 0.804 296 E CB 0.270 30.026 29.700 0.094 0.000 0.741 296 E HN 0.417 nan 8.360 nan 0.000 0.458 297 R N -0.606 119.962 120.500 0.113 0.000 2.515 297 R HA 0.253 4.594 4.340 0.001 0.000 0.294 297 R C 1.318 177.690 176.300 0.120 0.000 1.021 297 R CA 0.316 56.486 56.100 0.116 0.000 1.081 297 R CB 0.749 31.100 30.300 0.085 0.000 1.263 297 R HN 0.061 nan 8.270 nan 0.000 0.557 298 A N 0.963 123.871 122.820 0.146 0.000 2.121 298 A HA -0.006 4.315 4.320 0.001 0.000 0.218 298 A C 1.500 179.158 177.584 0.124 0.000 1.154 298 A CA 0.963 53.100 52.037 0.167 0.000 0.679 298 A CB -0.088 19.099 19.000 0.312 0.000 0.795 298 A HN 0.325 nan 8.150 nan 0.000 0.458 299 G N 0.871 109.739 108.800 0.112 0.000 3.209 299 G HA2 0.466 4.426 3.960 0.001 0.000 0.274 299 G HA3 0.466 4.426 3.960 0.001 0.000 0.274 299 G C -0.130 174.823 174.900 0.090 0.000 0.850 299 G CA -0.513 44.625 45.100 0.065 0.000 1.907 299 G HN 0.235 nan 8.290 nan 0.000 0.591 300 R N 1.983 122.527 120.500 0.074 0.000 2.564 300 R HA 0.253 4.594 4.340 0.001 0.000 0.284 300 R C -0.481 175.850 176.300 0.052 0.000 1.031 300 R CA -1.011 55.133 56.100 0.073 0.000 0.904 300 R CB 1.637 31.983 30.300 0.076 0.000 1.199 300 R HN 0.147 nan 8.270 nan 0.000 0.443 301 I N 2.249 122.848 120.570 0.049 0.000 2.775 301 I HA -0.053 4.118 4.170 0.001 0.000 0.290 301 I C 1.064 177.200 176.117 0.032 0.000 1.203 301 I CA 0.280 61.601 61.300 0.035 0.000 1.433 301 I CB 0.075 38.092 38.000 0.028 0.000 1.354 301 I HN 0.359 nan 8.210 nan 0.000 0.579 302 K N 6.771 127.188 120.400 0.027 0.000 2.379 302 K HA 0.138 4.459 4.320 0.001 0.000 0.284 302 K C -0.429 176.184 176.600 0.022 0.000 1.044 302 K CA -0.159 56.143 56.287 0.026 0.000 0.974 302 K CB 0.603 33.117 32.500 0.023 0.000 0.962 302 K HN 0.426 nan 8.250 nan 0.000 0.474 303 K N 3.622 124.036 120.400 0.023 0.000 2.395 303 K HA 0.477 4.798 4.320 0.001 0.000 0.245 303 K C -0.811 175.802 176.600 0.021 0.000 1.017 303 K CA -0.882 55.418 56.287 0.020 0.000 0.852 303 K CB 1.724 34.237 32.500 0.021 0.000 1.311 303 K HN 0.679 nan 8.250 nan 0.000 0.452 304 K N 0.000 120.411 120.400 0.019 0.000 2.780 304 K HA 0.000 4.321 4.320 0.001 0.000 0.191 304 K CA 0.000 56.298 56.287 0.019 0.000 0.838 304 K CB 0.000 32.514 32.500 0.022 0.000 1.064 304 K HN 0.000 nan 8.250 nan 0.000 0.543