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 3ecs_1_H DATA FIRST_RESID 2 DATA SEQUENCE DDKELIEYFK SQXKEDPDXA SAVAAIRTLL EFLKRDKGET IQGLRANLTS DATA SEQUENCE AIETLCGVDS SVAVSSGGEL FLRFISLXXX XXXXXSKCKK IXIERGELFL DATA SEQUENCE RRISLSRNKI ADLCHTFIKD GATILTHAYS RVVLRVLEAA VAAKKRFSVY DATA SEQUENCE VTESQPDLSG KKXAKALCHL NVPVTVVLDA AVGYIXEKAD LVIVGAEGVV DATA SEQUENCE ENGGIINKIG TNQXAVCAKA QNKPFYVVAE SFKFVRLFPL NQQDVPDKFK DATA SEQUENCE YKXXXXXXXX XXXXXXEEHP WVDYTAPSLI TLLFTDLGVL TPSAVSDELI DATA SEQUENCE KLYLAA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.353 176.300 0.089 0.000 2.045 2 D CA 0.000 54.077 54.000 0.129 0.000 0.868 2 D CB 0.000 40.850 40.800 0.083 0.000 0.688 3 D N -0.236 120.196 120.400 0.053 0.000 2.077 3 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 3 D C 1.698 178.027 176.300 0.050 0.000 0.989 3 D CA 1.859 55.877 54.000 0.030 0.000 0.831 3 D CB -0.139 40.672 40.800 0.019 0.000 0.979 3 D HN 0.440 nan 8.370 nan 0.000 0.449 4 K N 0.870 121.300 120.400 0.051 0.000 2.059 4 K HA -0.263 4.057 4.320 -0.000 0.000 0.212 4 K C 1.817 178.462 176.600 0.074 0.000 1.050 4 K CA 1.651 57.971 56.287 0.055 0.000 0.927 4 K CB -0.072 32.456 32.500 0.047 0.000 0.714 4 K HN 0.189 nan 8.250 nan 0.000 0.447 5 E N 0.594 120.843 120.200 0.081 0.000 2.072 5 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 5 E C 2.266 178.952 176.600 0.143 0.000 0.985 5 E CA 1.108 57.571 56.400 0.104 0.000 0.801 5 E CB -0.097 29.658 29.700 0.091 0.000 0.750 5 E HN 0.322 nan 8.360 nan 0.000 0.452 6 L N 0.799 122.096 121.223 0.123 0.000 1.970 6 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 6 L C 2.497 179.488 176.870 0.201 0.000 1.071 6 L CA 1.237 56.158 54.840 0.135 0.000 0.751 6 L CB -0.378 41.696 42.059 0.024 0.000 0.889 6 L HN 0.156 nan 8.230 nan 0.000 0.432 7 I N -0.383 120.280 120.570 0.154 0.000 2.194 7 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 7 I C 2.410 178.638 176.117 0.185 0.000 1.093 7 I CA 1.504 62.920 61.300 0.193 0.000 1.355 7 I CB -0.506 37.569 38.000 0.125 0.000 1.046 7 I HN 0.331 nan 8.210 nan 0.000 0.413 8 E N 0.154 120.443 120.200 0.148 0.000 2.058 8 E HA -0.289 4.060 4.350 -0.000 0.000 0.194 8 E C 2.153 178.832 176.600 0.133 0.000 0.997 8 E CA 1.772 58.240 56.400 0.113 0.000 0.801 8 E CB -0.417 29.349 29.700 0.110 0.000 0.746 8 E HN 0.491 nan 8.360 nan 0.000 0.450 9 Y N 0.535 120.887 120.300 0.086 0.000 2.145 9 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 9 Y C 2.116 178.095 175.900 0.132 0.000 1.145 9 Y CA 1.554 59.710 58.100 0.093 0.000 1.148 9 Y CB -0.279 38.244 38.460 0.104 0.000 0.981 9 Y HN 0.056 nan 8.280 nan 0.000 0.507 10 F N 1.049 121.038 119.950 0.065 0.000 2.171 10 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 10 F C 2.029 177.780 175.800 -0.083 0.000 1.090 10 F CA 1.800 59.789 58.000 -0.017 0.000 1.293 10 F CB -0.511 38.507 39.000 0.031 0.000 1.013 10 F HN -0.037 nan 8.300 nan 0.000 0.486 11 K N -0.280 119.989 120.400 -0.217 0.000 2.007 11 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 11 K C 2.175 178.616 176.600 -0.266 0.000 1.047 11 K CA 1.585 57.674 56.287 -0.329 0.000 0.937 11 K CB -0.518 31.881 32.500 -0.169 0.000 0.718 11 K HN 0.126 nan 8.250 nan 0.000 0.438 12 S N 1.078 116.664 115.700 -0.190 0.000 2.442 12 S HA -0.137 4.332 4.470 -0.000 0.000 0.236 12 S C 1.060 175.520 174.600 -0.233 0.000 1.007 12 S CA 0.773 58.866 58.200 -0.179 0.000 0.965 12 S CB -0.131 62.983 63.200 -0.144 0.000 0.773 12 S HN 0.241 nan 8.310 nan 0.000 0.504 16 E N 0.657 120.790 120.200 -0.112 0.000 2.204 16 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 16 E C -0.411 176.143 176.600 -0.077 0.000 0.990 16 E CA 1.274 57.621 56.400 -0.088 0.000 0.821 16 E CB 0.150 29.794 29.700 -0.093 0.000 0.750 16 E HN 0.119 nan 8.360 nan 0.000 0.477 17 D N -0.861 119.486 120.400 -0.087 0.000 2.429 17 D HA 0.071 4.711 4.640 -0.000 0.000 0.255 17 D C -1.755 174.502 176.300 -0.072 0.000 1.257 17 D CA -1.590 52.370 54.000 -0.068 0.000 0.890 17 D CB 0.934 41.699 40.800 -0.059 0.000 1.267 17 D HN -0.170 nan 8.370 nan 0.000 0.521 18 P HA -0.084 nan 4.420 nan 0.000 0.220 18 P C 0.467 177.739 177.300 -0.048 0.000 1.148 18 P CA 0.470 63.521 63.100 -0.081 0.000 0.803 18 P CB 0.601 32.249 31.700 -0.087 0.000 0.782 22 S N 1.367 117.116 115.700 0.081 0.000 2.420 22 S HA -0.105 4.365 4.470 -0.000 0.000 0.237 22 S C 1.812 176.528 174.600 0.193 0.000 1.023 22 S CA 2.306 60.581 58.200 0.124 0.000 0.991 22 S CB -0.349 62.926 63.200 0.125 0.000 0.792 22 S HN 2.154 nan 8.310 nan 0.000 0.488 23 A N 0.680 123.576 122.820 0.126 0.000 2.014 23 A HA 0.187 4.507 4.320 -0.000 0.000 0.218 23 A C 2.321 179.797 177.584 -0.180 0.000 1.163 23 A CA 1.315 53.369 52.037 0.029 0.000 0.652 23 A CB -0.680 18.431 19.000 0.185 0.000 0.808 23 A HN 0.502 nan 8.150 nan 0.000 0.449 24 V N -0.556 119.240 119.914 -0.196 0.000 2.535 24 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 24 V C 2.977 179.011 176.094 -0.100 0.000 1.045 24 V CA 1.480 63.629 62.300 -0.251 0.000 1.058 24 V CB -0.837 30.851 31.823 -0.225 0.000 0.689 24 V HN 0.571 nan 8.190 nan 0.000 0.461 25 A N 0.301 123.143 122.820 0.037 0.000 1.902 25 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 25 A C 2.424 180.156 177.584 0.247 0.000 1.181 25 A CA 2.102 54.233 52.037 0.157 0.000 0.623 25 A CB -0.761 18.350 19.000 0.185 0.000 0.818 25 A HN 0.542 nan 8.150 nan 0.000 0.443 26 A N 0.794 123.729 122.820 0.191 0.000 1.877 26 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 26 A C 2.126 179.579 177.584 -0.220 0.000 1.186 26 A CA 1.635 53.513 52.037 -0.265 0.000 0.620 26 A CB -0.848 17.921 19.000 -0.384 0.000 0.822 26 A HN 0.969 nan 8.150 nan 0.000 0.443 27 I N -3.515 116.911 120.570 -0.240 0.000 2.614 27 I HA -0.109 4.061 4.170 -0.000 0.000 0.258 27 I C 2.270 178.136 176.117 -0.419 0.000 1.189 27 I CA 1.437 62.468 61.300 -0.448 0.000 1.462 27 I CB -0.406 37.295 38.000 -0.498 0.000 1.092 27 I HN 0.156 nan 8.210 nan 0.000 0.442 28 R N 1.316 121.713 120.500 -0.172 0.000 2.090 28 R HA -0.079 4.261 4.340 -0.000 0.000 0.228 28 R C 2.616 178.987 176.300 0.117 0.000 1.110 28 R CA 1.970 58.050 56.100 -0.034 0.000 0.973 28 R CB -0.310 30.010 30.300 0.033 0.000 0.869 28 R HN 0.639 nan 8.270 nan 0.000 0.440 29 T N -1.109 113.553 114.554 0.181 0.000 2.951 29 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 29 T C 1.925 176.683 174.700 0.097 0.000 1.073 29 T CA 0.647 62.922 62.100 0.292 0.000 1.134 29 T CB -0.120 68.961 68.868 0.355 0.000 0.884 29 T HN 0.104 nan 8.240 nan 0.000 0.479 30 L N -0.039 121.181 121.223 -0.005 0.000 2.093 30 L HA 0.126 4.466 4.340 -0.000 0.000 0.208 30 L C 2.713 179.713 176.870 0.218 0.000 1.085 30 L CA 1.030 55.916 54.840 0.077 0.000 0.755 30 L CB -0.482 41.570 42.059 -0.011 0.000 0.904 30 L HN 0.315 nan 8.230 nan 0.000 0.435 31 L N -0.275 120.994 121.223 0.077 0.000 2.027 31 L HA -0.214 4.126 4.340 -0.000 0.000 0.206 31 L C 2.574 179.523 176.870 0.132 0.000 1.074 31 L CA 1.231 56.188 54.840 0.195 0.000 0.745 31 L CB -0.071 42.060 42.059 0.121 0.000 0.898 31 L HN 0.219 nan 8.230 nan 0.000 0.433 32 E N -0.014 120.225 120.200 0.064 0.000 2.110 32 E HA -0.303 4.047 4.350 -0.000 0.000 0.193 32 E C 1.836 178.403 176.600 -0.055 0.000 0.988 32 E CA 1.534 57.900 56.400 -0.058 0.000 0.804 32 E CB -0.435 29.082 29.700 -0.305 0.000 0.745 32 E HN 0.516 nan 8.360 nan 0.000 0.458 33 F N -0.082 119.803 119.950 -0.109 0.000 2.407 33 F HA 0.045 4.572 4.527 -0.000 0.000 0.299 33 F C 1.858 177.651 175.800 -0.012 0.000 1.097 33 F CA 0.659 58.616 58.000 -0.072 0.000 1.422 33 F CB 0.019 38.994 39.000 -0.041 0.000 1.067 33 F HN 0.068 nan 8.300 nan 0.000 0.539 34 L N 0.062 121.342 121.223 0.094 0.000 2.044 34 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 34 L C 2.253 179.078 176.870 -0.075 0.000 1.075 34 L CA 1.441 56.303 54.840 0.037 0.000 0.747 34 L CB -0.369 41.800 42.059 0.184 0.000 0.903 34 L HN 0.097 nan 8.230 nan 0.000 0.435 35 K N -0.386 119.988 120.400 -0.043 0.000 1.973 35 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 35 K C 2.120 178.648 176.600 -0.119 0.000 1.045 35 K CA 1.463 57.717 56.287 -0.056 0.000 0.937 35 K CB -0.338 32.147 32.500 -0.025 0.000 0.721 35 K HN 0.089 nan 8.250 nan 0.000 0.438 36 R N 1.553 121.962 120.500 -0.151 0.000 2.170 36 R HA -0.127 4.213 4.340 -0.000 0.000 0.242 36 R C 0.494 176.641 176.300 -0.255 0.000 1.145 36 R CA 1.235 57.228 56.100 -0.179 0.000 0.984 36 R CB -0.173 30.019 30.300 -0.181 0.000 0.869 36 R HN 0.231 nan 8.270 nan 0.000 0.455 37 D N 0.444 120.599 120.400 -0.408 0.000 2.302 37 D HA 0.124 4.764 4.640 -0.000 0.000 0.248 37 D C -0.558 175.590 176.300 -0.253 0.000 1.094 37 D CA 0.447 54.163 54.000 -0.474 0.000 0.897 37 D CB 0.965 41.251 40.800 -0.857 0.000 1.200 37 D HN 0.138 nan 8.370 nan 0.000 0.429 38 K N 0.545 120.835 120.400 -0.183 0.000 2.152 38 K HA 0.559 4.879 4.320 -0.000 0.000 0.257 38 K C -0.687 175.865 176.600 -0.081 0.000 0.961 38 K CA -0.801 55.420 56.287 -0.111 0.000 0.816 38 K CB 1.216 33.664 32.500 -0.086 0.000 1.501 38 K HN 0.543 nan 8.250 nan 0.000 0.417 39 G N 2.467 111.235 108.800 -0.055 0.000 2.815 39 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.234 39 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.234 39 G C 0.024 174.905 174.900 -0.033 0.000 0.971 39 G CA -0.013 45.065 45.100 -0.038 0.000 1.124 39 G HN 0.373 nan 8.290 nan 0.000 0.435 40 E N 0.762 120.945 120.200 -0.028 0.000 4.032 40 E HA 0.266 4.616 4.350 -0.000 0.000 0.574 40 E C 2.088 178.680 176.600 -0.014 0.000 0.258 40 E CA 1.445 57.831 56.400 -0.022 0.000 3.629 40 E CB -0.713 28.974 29.700 -0.021 0.000 2.366 40 E HN 1.829 nan 8.360 nan 0.000 0.316 41 T N -1.763 112.783 114.554 -0.012 0.000 5.060 41 T HA -0.217 4.133 4.350 -0.000 0.000 0.309 41 T C 0.764 175.461 174.700 -0.005 0.000 1.248 41 T CA 1.459 63.554 62.100 -0.008 0.000 2.322 41 T CB -2.575 66.289 68.868 -0.006 0.000 1.982 41 T HN 0.518 nan 8.240 nan 0.000 0.955 42 I N -3.239 117.327 120.570 -0.006 0.000 3.947 42 I HA 0.478 4.647 4.170 -0.000 0.000 0.327 42 I C 1.750 177.865 176.117 -0.004 0.000 1.519 42 I CA -0.096 61.203 61.300 -0.000 0.000 1.122 42 I CB 0.158 38.160 38.000 0.004 0.000 1.146 42 I HN 0.159 nan 8.210 nan 0.000 0.442 43 Q N 3.386 123.181 119.800 -0.010 0.000 2.231 43 Q HA -0.234 4.106 4.340 -0.000 0.000 0.217 43 Q C 1.705 177.697 176.000 -0.014 0.000 1.013 43 Q CA 3.053 58.847 55.803 -0.015 0.000 0.917 43 Q CB -0.431 28.298 28.738 -0.016 0.000 0.968 43 Q HN 0.725 nan 8.270 nan 0.000 0.414 44 G N -1.651 107.144 108.800 -0.009 0.000 3.581 44 G HA2 0.069 4.029 3.960 -0.000 0.000 0.248 44 G HA3 0.069 4.029 3.960 -0.000 0.000 0.248 44 G C 0.716 175.617 174.900 0.002 0.000 1.037 44 G CA 0.241 45.337 45.100 -0.008 0.000 0.902 44 G HN 0.285 nan 8.290 nan 0.000 0.512 45 L N 1.809 123.035 121.223 0.006 0.000 2.072 45 L HA 0.083 4.423 4.340 -0.000 0.000 0.205 45 L C 2.633 179.520 176.870 0.027 0.000 1.079 45 L CA 2.208 57.056 54.840 0.013 0.000 0.752 45 L CB -0.372 41.693 42.059 0.010 0.000 0.906 45 L HN 0.387 nan 8.230 nan 0.000 0.436 46 R N 0.286 120.807 120.500 0.035 0.000 2.275 46 R HA 0.151 4.491 4.340 -0.000 0.000 0.199 46 R C 1.807 178.153 176.300 0.078 0.000 0.989 46 R CA 1.063 57.204 56.100 0.068 0.000 1.016 46 R CB -1.126 29.214 30.300 0.067 0.000 0.918 46 R HN 0.204 nan 8.270 nan 0.000 0.473 47 A N 0.746 123.591 122.820 0.042 0.000 2.178 47 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 47 A C 1.889 179.494 177.584 0.036 0.000 1.157 47 A CA 1.574 53.629 52.037 0.031 0.000 0.689 47 A CB -0.745 18.257 19.000 0.004 0.000 0.787 47 A HN 0.622 nan 8.150 nan 0.000 0.465 48 N N -0.522 118.202 118.700 0.040 0.000 2.420 48 N HA 0.049 4.789 4.740 -0.000 0.000 0.185 48 N C 1.452 176.988 175.510 0.043 0.000 1.033 48 N CA 0.712 53.782 53.050 0.033 0.000 0.879 48 N CB -0.337 38.165 38.487 0.025 0.000 1.071 48 N HN 0.309 nan 8.380 nan 0.000 0.437 49 L N -0.033 121.234 121.223 0.073 0.000 2.127 49 L HA -0.125 4.214 4.340 -0.000 0.000 0.211 49 L C 2.228 179.145 176.870 0.078 0.000 1.089 49 L CA 1.426 56.327 54.840 0.101 0.000 0.757 49 L CB -0.724 41.441 42.059 0.176 0.000 0.899 49 L HN 0.345 nan 8.230 nan 0.000 0.434 50 T N -1.938 112.692 114.554 0.126 0.000 3.072 50 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 50 T C 1.880 176.562 174.700 -0.030 0.000 1.127 50 T CA 1.296 63.440 62.100 0.073 0.000 1.107 50 T CB 0.058 69.048 68.868 0.203 0.000 0.910 50 T HN 0.294 nan 8.240 nan 0.000 0.513 51 S N 0.477 116.172 115.700 -0.007 0.000 2.475 51 S HA 0.336 4.805 4.470 -0.000 0.000 0.224 51 S C 2.271 176.847 174.600 -0.039 0.000 1.042 51 S CA 0.458 58.652 58.200 -0.011 0.000 0.935 51 S CB -0.125 63.082 63.200 0.011 0.000 0.801 51 S HN 0.566 nan 8.310 nan 0.000 0.509 52 A N 1.553 124.348 122.820 -0.041 0.000 2.259 52 A HA 0.057 4.377 4.320 -0.000 0.000 0.212 52 A C 1.663 179.189 177.584 -0.096 0.000 1.178 52 A CA 0.961 52.970 52.037 -0.046 0.000 0.734 52 A CB -0.826 18.163 19.000 -0.019 0.000 0.774 52 A HN 0.713 nan 8.150 nan 0.000 0.481 53 I N -5.924 114.548 120.570 -0.163 0.000 4.442 53 I HA 0.382 4.551 4.170 -0.000 0.000 0.331 53 I C 1.298 177.302 176.117 -0.188 0.000 1.364 53 I CA 0.365 61.525 61.300 -0.232 0.000 1.207 53 I CB 0.417 38.127 38.000 -0.482 0.000 1.298 53 I HN -0.005 nan 8.210 nan 0.000 0.463 54 E N 1.641 121.770 120.200 -0.118 0.000 2.072 54 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 54 E C 2.130 178.700 176.600 -0.051 0.000 0.982 54 E CA 2.287 58.647 56.400 -0.068 0.000 0.803 54 E CB -0.143 29.553 29.700 -0.006 0.000 0.755 54 E HN 0.474 nan 8.360 nan 0.000 0.453 55 T N -0.355 114.177 114.554 -0.037 0.000 2.668 55 T HA -0.116 4.234 4.350 -0.000 0.000 0.262 55 T C 1.890 176.572 174.700 -0.030 0.000 1.045 55 T CA 1.627 63.718 62.100 -0.015 0.000 1.152 55 T CB -0.413 68.448 68.868 -0.012 0.000 0.864 55 T HN 0.200 nan 8.240 nan 0.000 0.419 56 L N 0.722 121.912 121.223 -0.054 0.000 2.103 56 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 56 L C 2.484 179.321 176.870 -0.054 0.000 1.080 56 L CA 0.980 55.790 54.840 -0.050 0.000 0.764 56 L CB -0.896 41.118 42.059 -0.075 0.000 0.890 56 L HN 0.403 nan 8.230 nan 0.000 0.435 57 C N 1.212 120.440 119.300 -0.119 0.000 2.379 57 C HA 0.112 4.572 4.460 -0.000 0.000 0.376 57 C C 1.886 176.835 174.990 -0.069 0.000 1.323 57 C CA 0.320 59.214 59.018 -0.207 0.000 1.575 57 C CB -2.095 25.396 27.740 -0.415 0.000 1.661 57 C HN 0.570 nan 8.230 nan 0.000 0.594 58 G N -0.647 108.157 108.800 0.007 0.000 3.609 58 G HA2 0.191 4.151 3.960 -0.000 0.000 0.280 58 G HA3 0.191 4.151 3.960 -0.000 0.000 0.280 58 G C 1.115 176.061 174.900 0.076 0.000 1.155 58 G CA 0.222 45.358 45.100 0.059 0.000 0.876 58 G HN 0.428 nan 8.290 nan 0.000 0.535 59 V N -0.522 119.457 119.914 0.108 0.000 3.129 59 V HA 0.132 4.252 4.120 -0.000 0.000 0.259 59 V C -0.016 176.147 176.094 0.115 0.000 1.116 59 V CA 0.996 63.367 62.300 0.117 0.000 1.127 59 V CB 0.276 32.204 31.823 0.175 0.000 0.742 59 V HN 0.264 nan 8.190 nan 0.000 0.474 60 D N -0.049 120.454 120.400 0.171 0.000 2.440 60 D HA 0.200 4.840 4.640 -0.000 0.000 0.252 60 D C 0.364 176.733 176.300 0.116 0.000 1.180 60 D CA 0.105 54.185 54.000 0.134 0.000 0.894 60 D CB 1.644 42.611 40.800 0.280 0.000 1.111 60 D HN 0.365 nan 8.370 nan 0.000 0.544 61 S N 1.557 117.301 115.700 0.074 0.000 2.930 61 S HA 0.138 4.608 4.470 -0.000 0.000 0.257 61 S C 0.546 175.266 174.600 0.199 0.000 1.208 61 S CA -0.722 57.567 58.200 0.149 0.000 1.233 61 S CB -0.719 62.556 63.200 0.124 0.000 0.900 61 S HN 0.330 nan 8.310 nan 0.000 0.472 62 S N 0.011 115.790 115.700 0.131 0.000 2.541 62 S HA 0.453 4.923 4.470 -0.000 0.000 0.283 62 S C 1.176 175.734 174.600 -0.069 0.000 1.196 62 S CA -0.831 57.405 58.200 0.060 0.000 1.062 62 S CB 1.394 64.625 63.200 0.051 0.000 1.009 62 S HN 0.144 nan 8.310 nan 0.000 0.502 63 V N 2.275 121.990 119.914 -0.332 0.000 2.490 63 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 63 V C 2.908 178.853 176.094 -0.249 0.000 1.061 63 V CA 2.011 63.889 62.300 -0.703 0.000 1.064 63 V CB -1.964 29.418 31.823 -0.734 0.000 0.670 63 V HN 1.021 nan 8.190 nan 0.000 0.461 64 A N 0.470 123.247 122.820 -0.071 0.000 1.873 64 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 64 A C 2.416 180.078 177.584 0.131 0.000 1.193 64 A CA 2.438 54.529 52.037 0.090 0.000 0.629 64 A CB -0.973 18.125 19.000 0.163 0.000 0.826 64 A HN 0.346 nan 8.150 nan 0.000 0.447 65 V N -0.171 119.797 119.914 0.089 0.000 2.453 65 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 65 V C 2.816 178.947 176.094 0.061 0.000 1.068 65 V CA 2.393 64.731 62.300 0.063 0.000 1.070 65 V CB -0.651 31.199 31.823 0.045 0.000 0.664 65 V HN 0.734 nan 8.190 nan 0.000 0.461 66 S N 0.171 115.909 115.700 0.063 0.000 2.356 66 S HA -0.141 4.329 4.470 -0.000 0.000 0.219 66 S C 2.338 177.016 174.600 0.130 0.000 1.036 66 S CA 1.653 59.916 58.200 0.104 0.000 0.965 66 S CB -0.307 62.977 63.200 0.140 0.000 0.864 66 S HN 0.773 nan 8.310 nan 0.000 0.471 67 S N 0.676 116.443 115.700 0.113 0.000 2.383 67 S HA 0.074 4.544 4.470 -0.000 0.000 0.227 67 S C 2.083 176.842 174.600 0.267 0.000 1.026 67 S CA 1.291 59.602 58.200 0.184 0.000 0.981 67 S CB -1.335 61.959 63.200 0.157 0.000 0.818 67 S HN 0.599 nan 8.310 nan 0.000 0.472 68 G N 1.395 110.363 108.800 0.281 0.000 2.404 68 G HA2 0.141 4.101 3.960 -0.000 0.000 0.215 68 G HA3 0.141 4.101 3.960 -0.000 0.000 0.215 68 G C 1.501 176.567 174.900 0.278 0.000 1.174 68 G CA 0.554 45.843 45.100 0.315 0.000 0.780 68 G HN 0.654 nan 8.290 nan 0.000 0.537 69 G N 0.438 109.351 108.800 0.187 0.000 2.476 69 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.218 69 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.218 69 G C 1.566 176.618 174.900 0.253 0.000 1.164 69 G CA 1.259 46.474 45.100 0.191 0.000 0.768 69 G HN 0.522 nan 8.290 nan 0.000 0.560 70 E N -0.408 119.923 120.200 0.218 0.000 2.110 70 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 70 E C 2.435 179.176 176.600 0.235 0.000 0.988 70 E CA 0.284 56.803 56.400 0.199 0.000 0.804 70 E CB -0.113 29.700 29.700 0.188 0.000 0.745 70 E HN 0.251 nan 8.360 nan 0.000 0.458 71 L N 0.556 121.967 121.223 0.314 0.000 1.994 71 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 71 L C 2.288 179.232 176.870 0.123 0.000 1.071 71 L CA 1.587 56.617 54.840 0.317 0.000 0.745 71 L CB -1.292 41.034 42.059 0.445 0.000 0.892 71 L HN 0.260 nan 8.230 nan 0.000 0.431 72 F N 0.534 120.527 119.950 0.072 0.000 2.043 72 F HA -0.307 4.219 4.527 -0.000 0.000 0.297 72 F C 2.409 178.197 175.800 -0.021 0.000 1.121 72 F CA 1.854 59.830 58.000 -0.039 0.000 1.199 72 F CB -0.736 38.383 39.000 0.199 0.000 0.968 72 F HN 0.075 nan 8.300 nan 0.000 0.478 73 L N 0.594 121.812 121.223 -0.009 0.000 2.187 73 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 73 L C 2.352 179.141 176.870 -0.134 0.000 1.100 73 L CA 1.760 56.526 54.840 -0.124 0.000 0.765 73 L CB -0.982 41.098 42.059 0.035 0.000 0.904 73 L HN 0.139 nan 8.230 nan 0.000 0.437 74 R N -1.870 118.595 120.500 -0.059 0.000 2.093 74 R HA -0.096 4.244 4.340 -0.000 0.000 0.224 74 R C 2.095 178.351 176.300 -0.074 0.000 1.101 74 R CA 1.438 57.511 56.100 -0.044 0.000 0.979 74 R CB -0.557 29.772 30.300 0.048 0.000 0.877 74 R HN 0.416 nan 8.270 nan 0.000 0.441 75 F N 1.249 121.012 119.950 -0.311 0.000 2.084 75 F HA -0.035 4.492 4.527 -0.000 0.000 0.296 75 F C 1.507 177.108 175.800 -0.331 0.000 1.111 75 F CA 1.301 59.078 58.000 -0.372 0.000 1.224 75 F CB -0.162 38.398 39.000 -0.734 0.000 0.991 75 F HN 0.053 nan 8.300 nan 0.000 0.471 76 I N -0.596 119.750 120.570 -0.374 0.000 3.616 76 I HA 0.177 4.347 4.170 -0.000 0.000 0.306 76 I C -0.351 175.578 176.117 -0.313 0.000 1.232 76 I CA 0.185 61.243 61.300 -0.403 0.000 1.182 76 I CB -0.898 36.810 38.000 -0.487 0.000 1.007 76 I HN -0.063 nan 8.210 nan 0.000 0.479 77 S N 2.492 118.020 115.700 -0.287 0.000 2.473 77 S HA 0.703 5.172 4.470 -0.000 0.000 0.307 77 S C -0.190 174.295 174.600 -0.191 0.000 1.094 77 S CA -0.832 57.250 58.200 -0.198 0.000 1.070 77 S CB 1.930 65.040 63.200 -0.150 0.000 1.019 77 S HN 0.435 nan 8.310 nan 0.000 0.480 88 K N 2.245 122.633 120.400 -0.019 0.000 2.630 88 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 88 K C 1.496 178.083 176.600 -0.021 0.000 1.024 88 K CA 0.271 56.545 56.287 -0.021 0.000 1.157 88 K CB -1.308 31.179 32.500 -0.021 0.000 0.899 88 K HN 0.575 nan 8.250 nan 0.000 0.501 89 C N 0.555 119.842 119.300 -0.021 0.000 2.539 89 C HA 0.110 4.569 4.460 -0.000 0.000 0.268 89 C C 1.867 176.842 174.990 -0.023 0.000 1.395 89 C CA 0.083 59.089 59.018 -0.019 0.000 1.757 89 C CB -0.408 27.321 27.740 -0.018 0.000 1.851 89 C HN 0.270 nan 8.230 nan 0.000 0.545 90 K N 1.279 121.662 120.400 -0.028 0.000 2.520 90 K HA -0.039 4.281 4.320 -0.000 0.000 0.197 90 K C 1.262 177.842 176.600 -0.034 0.000 1.044 90 K CA 0.772 57.038 56.287 -0.036 0.000 0.938 90 K CB -0.219 32.258 32.500 -0.038 0.000 0.767 90 K HN 0.366 nan 8.250 nan 0.000 0.481 91 K N 1.481 121.866 120.400 -0.025 0.000 3.358 91 K HA 0.066 4.386 4.320 -0.000 0.000 0.297 91 K C 0.449 177.043 176.600 -0.011 0.000 1.064 91 K CA 0.153 56.430 56.287 -0.017 0.000 1.144 91 K CB -1.288 31.203 32.500 -0.015 0.000 1.289 91 K HN 0.364 nan 8.250 nan 0.000 0.372 95 E N 2.421 122.673 120.200 0.085 0.000 2.208 95 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 95 E C 1.877 178.562 176.600 0.142 0.000 0.988 95 E CA 1.170 57.630 56.400 0.099 0.000 0.828 95 E CB -0.219 29.518 29.700 0.063 0.000 0.763 95 E HN 0.364 nan 8.360 nan 0.000 0.478 96 R N 0.204 120.778 120.500 0.123 0.000 2.073 96 R HA 0.064 4.404 4.340 -0.000 0.000 0.229 96 R C 2.490 179.042 176.300 0.419 0.000 1.120 96 R CA 1.155 57.368 56.100 0.189 0.000 0.967 96 R CB -0.538 29.721 30.300 -0.067 0.000 0.862 96 R HN 0.424 nan 8.270 nan 0.000 0.436 97 G N 0.772 109.768 108.800 0.326 0.000 2.432 97 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 97 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 97 G C 1.008 176.224 174.900 0.527 0.000 1.135 97 G CA 0.590 46.038 45.100 0.581 0.000 0.767 97 G HN 0.374 nan 8.290 nan 0.000 0.550 98 E N -0.519 119.877 120.200 0.327 0.000 2.230 98 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 98 E C 2.273 178.996 176.600 0.205 0.000 0.987 98 E CA 0.117 56.650 56.400 0.222 0.000 0.841 98 E CB -0.016 29.777 29.700 0.154 0.000 0.783 98 E HN 0.373 nan 8.360 nan 0.000 0.481 99 L N 0.464 121.849 121.223 0.269 0.000 2.072 99 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 99 L C 1.940 178.939 176.870 0.216 0.000 1.079 99 L CA 1.482 56.469 54.840 0.246 0.000 0.752 99 L CB -0.565 41.695 42.059 0.334 0.000 0.906 99 L HN 0.075 nan 8.230 nan 0.000 0.436 100 F N -0.359 119.618 119.950 0.045 0.000 2.046 100 F HA -0.302 4.225 4.527 -0.000 0.000 0.297 100 F C 2.205 177.946 175.800 -0.099 0.000 1.123 100 F CA 1.872 59.738 58.000 -0.223 0.000 1.199 100 F CB -0.072 38.828 39.000 -0.167 0.000 0.972 100 F HN 0.057 nan 8.300 nan 0.000 0.474 101 L N 0.136 121.337 121.223 -0.037 0.000 2.012 101 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 101 L C 2.605 179.389 176.870 -0.143 0.000 1.073 101 L CA 1.762 56.495 54.840 -0.179 0.000 0.748 101 L CB -0.720 41.303 42.059 -0.061 0.000 0.891 101 L HN 0.143 nan 8.230 nan 0.000 0.431 102 R N -0.242 120.233 120.500 -0.041 0.000 2.091 102 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 102 R C 2.555 178.822 176.300 -0.055 0.000 1.136 102 R CA 1.324 57.410 56.100 -0.024 0.000 0.959 102 R CB -0.041 30.276 30.300 0.029 0.000 0.856 102 R HN 0.219 nan 8.270 nan 0.000 0.437 103 R N 0.954 121.405 120.500 -0.082 0.000 2.075 103 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 103 R C 1.973 178.187 176.300 -0.142 0.000 1.140 103 R CA 1.629 57.671 56.100 -0.096 0.000 0.928 103 R CB -0.836 29.402 30.300 -0.103 0.000 0.834 103 R HN 0.445 nan 8.270 nan 0.000 0.429 104 I N -0.021 120.378 120.570 -0.285 0.000 3.136 104 I HA 0.047 4.217 4.170 -0.000 0.000 0.286 104 I C -0.020 176.013 176.117 -0.141 0.000 1.091 104 I CA 0.789 61.954 61.300 -0.225 0.000 1.768 104 I CB -0.009 37.732 38.000 -0.432 0.000 1.240 104 I HN -0.112 nan 8.210 nan 0.000 0.738 105 S N 1.088 116.735 115.700 -0.088 0.000 2.787 105 S HA 0.331 4.801 4.470 -0.000 0.000 0.255 105 S C 0.851 175.439 174.600 -0.020 0.000 1.051 105 S CA -0.289 57.879 58.200 -0.053 0.000 1.124 105 S CB 0.424 63.588 63.200 -0.060 0.000 1.104 105 S HN 0.428 nan 8.310 nan 0.000 0.623 106 L N 0.907 122.121 121.223 -0.014 0.000 2.906 106 L HA 0.428 4.768 4.340 -0.000 0.000 0.255 106 L C 1.715 178.589 176.870 0.008 0.000 1.166 106 L CA 0.456 55.295 54.840 -0.003 0.000 0.977 106 L CB -0.131 41.925 42.059 -0.005 0.000 1.313 106 L HN 0.045 nan 8.230 nan 0.000 0.549 107 S N -0.243 115.469 115.700 0.020 0.000 2.338 107 S HA -0.110 4.360 4.470 -0.000 0.000 0.218 107 S C 2.040 176.659 174.600 0.030 0.000 1.032 107 S CA 1.061 59.281 58.200 0.034 0.000 0.999 107 S CB -0.117 63.129 63.200 0.076 0.000 0.905 107 S HN 0.360 nan 8.310 nan 0.000 0.439 108 R N 1.291 121.814 120.500 0.038 0.000 2.122 108 R HA -0.163 4.176 4.340 -0.000 0.000 0.236 108 R C 2.175 178.481 176.300 0.010 0.000 1.129 108 R CA 2.077 58.192 56.100 0.024 0.000 0.925 108 R CB -0.872 29.445 30.300 0.029 0.000 0.850 108 R HN 0.507 nan 8.270 nan 0.000 0.431 109 N N 0.206 118.911 118.700 0.008 0.000 2.104 109 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 109 N C 1.855 177.367 175.510 0.004 0.000 1.024 109 N CA 0.972 54.022 53.050 0.001 0.000 0.853 109 N CB -0.080 38.406 38.487 -0.002 0.000 1.008 109 N HN 0.210 nan 8.380 nan 0.000 0.424 110 K N 1.159 121.565 120.400 0.011 0.000 2.063 110 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 110 K C 1.876 178.497 176.600 0.035 0.000 1.048 110 K CA 1.050 57.349 56.287 0.019 0.000 0.928 110 K CB -0.033 32.478 32.500 0.018 0.000 0.713 110 K HN 0.170 nan 8.250 nan 0.000 0.442 111 I N 0.723 121.312 120.570 0.032 0.000 2.252 111 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 111 I C 2.446 178.575 176.117 0.020 0.000 1.102 111 I CA 1.014 62.342 61.300 0.046 0.000 1.385 111 I CB -0.345 37.675 38.000 0.032 0.000 1.064 111 I HN 0.218 nan 8.210 nan 0.000 0.414 112 A N 0.442 123.258 122.820 -0.007 0.000 1.917 112 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 112 A C 1.955 179.537 177.584 -0.003 0.000 1.182 112 A CA 2.277 54.296 52.037 -0.030 0.000 0.633 112 A CB -0.535 18.449 19.000 -0.027 0.000 0.819 112 A HN 0.425 nan 8.150 nan 0.000 0.448 113 D N -0.755 119.657 120.400 0.019 0.000 2.262 113 D HA -0.006 4.633 4.640 -0.000 0.000 0.212 113 D C 1.542 177.945 176.300 0.172 0.000 0.964 113 D CA 0.204 54.224 54.000 0.033 0.000 0.875 113 D CB -0.222 40.553 40.800 -0.041 0.000 0.996 113 D HN 0.342 nan 8.370 nan 0.000 0.497 114 L N 1.228 122.534 121.223 0.139 0.000 2.737 114 L HA 0.023 4.363 4.340 -0.000 0.000 0.246 114 L C 0.936 177.968 176.870 0.270 0.000 1.153 114 L CA 0.742 55.699 54.840 0.195 0.000 0.920 114 L CB -0.513 41.632 42.059 0.143 0.000 1.090 114 L HN 0.077 nan 8.230 nan 0.000 0.430 115 C N -1.307 118.108 119.300 0.192 0.000 4.015 115 C HA 0.115 4.575 4.460 -0.000 0.000 0.323 115 C C 2.360 177.320 174.990 -0.049 0.000 1.724 115 C CA 0.208 59.224 59.018 -0.003 0.000 1.828 115 C CB -0.414 27.121 27.740 -0.341 0.000 3.083 115 C HN 0.717 nan 8.230 nan 0.000 0.640 116 H N 0.480 119.522 119.070 -0.047 0.000 2.421 116 H HA -0.063 4.493 4.556 -0.000 0.000 0.298 116 H C 1.522 176.814 175.328 -0.060 0.000 1.087 116 H CA 1.964 57.967 56.048 -0.075 0.000 1.330 116 H CB -1.214 28.517 29.762 -0.052 0.000 1.388 116 H HN 0.391 nan 8.280 nan 0.000 0.526 117 T N 1.198 115.261 114.554 -0.819 0.000 2.737 117 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 117 T C 1.482 175.901 174.700 -0.470 0.000 1.040 117 T CA 1.752 63.448 62.100 -0.672 0.000 1.142 117 T CB -0.493 68.046 68.868 -0.548 0.000 0.861 117 T HN 0.290 nan 8.240 nan 0.000 0.456 118 F N 0.452 120.217 119.950 -0.310 0.000 2.780 118 F HA 0.349 4.876 4.527 -0.000 0.000 0.299 118 F C 1.012 176.651 175.800 -0.268 0.000 1.146 118 F CA -0.219 57.608 58.000 -0.288 0.000 1.428 118 F CB -0.342 38.384 39.000 -0.457 0.000 1.115 118 F HN 0.100 nan 8.300 nan 0.000 0.583 119 I N 2.006 122.486 120.570 -0.149 0.000 2.224 119 I HA 0.058 4.227 4.170 -0.000 0.000 0.293 119 I C 0.014 176.048 176.117 -0.139 0.000 1.155 119 I CA -0.389 60.793 61.300 -0.196 0.000 1.297 119 I CB -0.284 37.522 38.000 -0.324 0.000 1.487 119 I HN -0.046 nan 8.210 nan 0.000 0.564 120 K N 3.119 123.471 120.400 -0.081 0.000 2.440 120 K HA 0.005 4.324 4.320 -0.000 0.000 0.270 120 K C -0.125 176.477 176.600 0.004 0.000 0.980 120 K CA -0.244 56.019 56.287 -0.039 0.000 0.953 120 K CB 0.473 32.965 32.500 -0.012 0.000 0.925 120 K HN 0.291 nan 8.250 nan 0.000 0.497 121 D N 0.170 120.583 120.400 0.023 0.000 2.317 121 D HA 0.250 4.890 4.640 -0.000 0.000 0.252 121 D C 0.865 177.203 176.300 0.064 0.000 1.174 121 D CA 1.117 55.156 54.000 0.064 0.000 0.866 121 D CB 0.575 41.402 40.800 0.045 0.000 1.127 121 D HN 0.634 nan 8.370 nan 0.000 0.467 122 G N 2.387 111.244 108.800 0.095 0.000 2.176 122 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.232 122 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.232 122 G C 0.536 175.483 174.900 0.079 0.000 0.986 122 G CA 0.070 45.211 45.100 0.068 0.000 0.643 122 G HN 0.882 nan 8.290 nan 0.000 0.522 123 A N -0.022 122.861 122.820 0.104 0.000 2.386 123 A HA 0.659 4.979 4.320 -0.000 0.000 0.246 123 A C 0.603 178.263 177.584 0.126 0.000 1.089 123 A CA 1.292 53.387 52.037 0.097 0.000 0.790 123 A CB 0.358 19.400 19.000 0.070 0.000 1.042 123 A HN 0.890 nan 8.150 nan 0.000 0.497 124 T N 2.043 116.660 114.554 0.105 0.000 2.809 124 T HA 0.505 4.855 4.350 -0.000 0.000 0.296 124 T C -0.294 174.483 174.700 0.128 0.000 1.015 124 T CA 0.110 62.278 62.100 0.112 0.000 0.954 124 T CB 0.134 69.078 68.868 0.126 0.000 0.950 124 T HN 0.413 nan 8.240 nan 0.000 0.450 125 I N 3.852 124.502 120.570 0.133 0.000 2.336 125 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 125 I C -0.493 175.701 176.117 0.129 0.000 0.991 125 I CA -1.045 60.315 61.300 0.101 0.000 1.227 125 I CB 1.490 39.522 38.000 0.053 0.000 1.366 125 I HN 0.356 nan 8.210 nan 0.000 0.466 126 L N 7.058 128.347 121.223 0.110 0.000 2.272 126 L HA 0.550 4.889 4.340 -0.000 0.000 0.289 126 L C -0.171 176.734 176.870 0.058 0.000 1.032 126 L CA 0.597 55.514 54.840 0.129 0.000 0.810 126 L CB 1.464 43.586 42.059 0.104 0.000 1.205 126 L HN 0.604 nan 8.230 nan 0.000 0.422 127 T N 2.645 117.245 114.554 0.077 0.000 2.888 127 T HA 0.508 4.858 4.350 -0.000 0.000 0.288 127 T C -1.614 173.163 174.700 0.129 0.000 1.063 127 T CA -0.422 61.705 62.100 0.046 0.000 1.010 127 T CB 0.830 69.697 68.868 -0.002 0.000 1.214 127 T HN 0.751 nan 8.240 nan 0.000 0.533 128 H N 0.714 119.785 119.070 0.002 0.000 2.609 128 H HA 0.711 5.267 4.556 -0.000 0.000 0.344 128 H C 0.187 175.542 175.328 0.045 0.000 1.040 128 H CA 0.731 56.799 56.048 0.034 0.000 1.216 128 H CB 0.785 30.574 29.762 0.046 0.000 1.529 128 H HN 1.124 nan 8.280 nan 0.000 0.519 129 A N 2.858 125.476 122.820 -0.336 0.000 5.818 129 A HA -0.250 4.070 4.320 -0.000 0.000 0.265 129 A C -1.093 176.472 177.584 -0.032 0.000 2.155 129 A CA 0.853 52.739 52.037 -0.252 0.000 0.711 129 A CB -1.715 17.043 19.000 -0.404 0.000 1.085 129 A HN 0.879 nan 8.150 nan 0.000 0.357 130 Y N 0.421 120.672 120.300 -0.081 0.000 2.341 130 Y HA 0.585 5.135 4.550 -0.000 0.000 0.338 130 Y C 0.316 176.205 175.900 -0.019 0.000 0.965 130 Y CA 0.466 58.549 58.100 -0.030 0.000 1.108 130 Y CB 1.784 40.237 38.460 -0.010 0.000 1.180 130 Y HN 1.388 nan 8.280 nan 0.000 0.458 131 S N 6.069 121.649 115.700 -0.199 0.000 2.736 131 S HA 0.315 4.785 4.470 -0.000 0.000 0.285 131 S C 0.396 174.906 174.600 -0.150 0.000 1.163 131 S CA -0.934 57.236 58.200 -0.051 0.000 1.025 131 S CB 0.713 63.878 63.200 -0.058 0.000 1.030 131 S HN 0.901 nan 8.310 nan 0.000 0.486 132 R N 3.067 123.591 120.500 0.040 0.000 2.193 132 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 132 R C 1.335 177.627 176.300 -0.012 0.000 1.110 132 R CA 1.219 57.344 56.100 0.042 0.000 0.988 132 R CB -0.978 29.419 30.300 0.161 0.000 0.871 132 R HN 0.492 nan 8.270 nan 0.000 0.458 133 V N 1.266 121.172 119.914 -0.013 0.000 2.591 133 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 133 V C 2.464 178.517 176.094 -0.068 0.000 1.053 133 V CA 1.090 63.374 62.300 -0.027 0.000 1.068 133 V CB -0.103 31.707 31.823 -0.021 0.000 0.689 133 V HN 0.065 nan 8.190 nan 0.000 0.462 134 V N -0.365 119.491 119.914 -0.097 0.000 2.453 134 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 134 V C 2.270 178.289 176.094 -0.124 0.000 1.048 134 V CA 1.523 63.749 62.300 -0.123 0.000 1.049 134 V CB -0.318 31.425 31.823 -0.133 0.000 0.672 134 V HN 0.448 nan 8.190 nan 0.000 0.457 135 L N -0.335 120.800 121.223 -0.146 0.000 2.017 135 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 135 L C 2.921 179.756 176.870 -0.058 0.000 1.073 135 L CA 1.652 56.418 54.840 -0.124 0.000 0.745 135 L CB -0.356 41.600 42.059 -0.171 0.000 0.894 135 L HN 0.247 nan 8.230 nan 0.000 0.432 136 R N -0.708 119.764 120.500 -0.047 0.000 2.120 136 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 136 R C 2.054 178.330 176.300 -0.039 0.000 1.123 136 R CA 1.199 57.283 56.100 -0.027 0.000 0.975 136 R CB -0.654 29.636 30.300 -0.017 0.000 0.866 136 R HN 0.321 nan 8.270 nan 0.000 0.446 137 V N 1.423 121.295 119.914 -0.070 0.000 2.343 137 V HA -0.208 3.911 4.120 -0.000 0.000 0.247 137 V C 2.380 178.408 176.094 -0.110 0.000 1.051 137 V CA 1.512 63.749 62.300 -0.106 0.000 1.036 137 V CB -0.354 31.370 31.823 -0.165 0.000 0.654 137 V HN 0.227 nan 8.190 nan 0.000 0.451 138 L N -0.737 120.437 121.223 -0.082 0.000 2.131 138 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 138 L C 2.506 179.441 176.870 0.110 0.000 1.087 138 L CA 1.172 56.002 54.840 -0.017 0.000 0.767 138 L CB -0.600 41.510 42.059 0.085 0.000 0.917 138 L HN 0.333 nan 8.230 nan 0.000 0.441 139 E N 0.673 120.908 120.200 0.058 0.000 2.058 139 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 139 E C 2.336 178.965 176.600 0.049 0.000 0.997 139 E CA 1.283 57.718 56.400 0.058 0.000 0.801 139 E CB -0.174 29.542 29.700 0.027 0.000 0.746 139 E HN 0.491 nan 8.360 nan 0.000 0.450 140 A N 1.657 124.487 122.820 0.017 0.000 1.865 140 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 140 A C 2.451 180.050 177.584 0.026 0.000 1.191 140 A CA 2.017 54.057 52.037 0.004 0.000 0.623 140 A CB -0.891 18.098 19.000 -0.019 0.000 0.826 140 A HN 0.314 nan 8.150 nan 0.000 0.444 141 A N -0.211 122.622 122.820 0.022 0.000 1.940 141 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 141 A C 2.355 180.053 177.584 0.191 0.000 1.176 141 A CA 2.573 54.638 52.037 0.047 0.000 0.631 141 A CB -1.298 17.610 19.000 -0.153 0.000 0.814 141 A HN 1.212 nan 8.150 nan 0.000 0.446 142 V N -2.519 117.538 119.914 0.239 0.000 2.323 142 V HA 0.007 4.127 4.120 -0.000 0.000 0.244 142 V C 2.572 178.719 176.094 0.088 0.000 1.041 142 V CA 1.668 64.080 62.300 0.187 0.000 1.025 142 V CB -1.590 30.303 31.823 0.117 0.000 0.656 142 V HN 0.505 nan 8.190 nan 0.000 0.451 143 A N 0.996 123.853 122.820 0.061 0.000 1.978 143 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 143 A C 2.323 179.924 177.584 0.028 0.000 1.170 143 A CA 2.189 54.245 52.037 0.031 0.000 0.636 143 A CB -1.060 17.950 19.000 0.017 0.000 0.810 143 A HN 1.106 nan 8.150 nan 0.000 0.448 144 A N -1.667 121.176 122.820 0.039 0.000 2.239 144 A HA 0.205 4.524 4.320 -0.000 0.000 0.209 144 A C 0.913 178.527 177.584 0.049 0.000 1.171 144 A CA 0.891 52.948 52.037 0.033 0.000 0.768 144 A CB -0.250 18.772 19.000 0.038 0.000 0.790 144 A HN 0.327 nan 8.150 nan 0.000 0.478 145 K N -0.673 119.761 120.400 0.058 0.000 3.117 145 K HA -0.143 4.177 4.320 -0.000 0.000 0.269 145 K C -0.636 176.009 176.600 0.076 0.000 1.098 145 K CA 1.058 57.376 56.287 0.052 0.000 0.785 145 K CB -1.813 30.704 32.500 0.029 0.000 1.242 145 K HN 0.727 nan 8.250 nan 0.000 0.491 146 K N 1.567 122.050 120.400 0.138 0.000 2.172 146 K HA 0.226 4.546 4.320 -0.000 0.000 0.276 146 K C 0.675 177.425 176.600 0.250 0.000 1.013 146 K CA -0.610 55.788 56.287 0.184 0.000 0.913 146 K CB 1.073 33.687 32.500 0.190 0.000 1.055 146 K HN 0.183 nan 8.250 nan 0.000 0.461 147 R N 3.292 123.890 120.500 0.163 0.000 2.215 147 R HA 0.330 4.670 4.340 -0.000 0.000 0.337 147 R C -0.876 175.499 176.300 0.126 0.000 1.010 147 R CA -0.487 55.639 56.100 0.044 0.000 0.871 147 R CB -0.099 30.196 30.300 -0.008 0.000 1.134 147 R HN 0.416 nan 8.270 nan 0.000 0.477 148 F N -0.860 119.072 119.950 -0.030 0.000 2.650 148 F HA 0.728 5.255 4.527 -0.000 0.000 0.320 148 F C -0.721 175.048 175.800 -0.052 0.000 1.091 148 F CA -1.495 56.484 58.000 -0.034 0.000 0.962 148 F CB 1.693 40.675 39.000 -0.030 0.000 1.363 148 F HN 0.369 nan 8.300 nan 0.000 0.482 149 S N 0.241 115.992 115.700 0.084 0.000 2.600 149 S HA 0.894 5.364 4.470 -0.000 0.000 0.300 149 S C -1.601 173.011 174.600 0.020 0.000 1.087 149 S CA -0.517 57.644 58.200 -0.065 0.000 0.965 149 S CB 1.728 64.854 63.200 -0.123 0.000 1.089 149 S HN 0.653 nan 8.310 nan 0.000 0.496 150 V N 3.332 123.190 119.914 -0.094 0.000 2.709 150 V HA 0.508 4.628 4.120 -0.000 0.000 0.308 150 V C -1.723 174.286 176.094 -0.141 0.000 1.062 150 V CA -0.643 61.635 62.300 -0.036 0.000 0.901 150 V CB 1.654 33.506 31.823 0.049 0.000 1.003 150 V HN 0.888 nan 8.190 nan 0.000 0.425 151 Y N 2.616 122.944 120.300 0.047 0.000 2.352 151 Y HA 0.759 5.309 4.550 -0.000 0.000 0.339 151 Y C -0.049 175.878 175.900 0.046 0.000 0.992 151 Y CA -0.735 57.391 58.100 0.044 0.000 1.100 151 Y CB 2.116 40.605 38.460 0.047 0.000 1.192 151 Y HN 0.419 nan 8.280 nan 0.000 0.458 152 V N 3.486 123.533 119.914 0.223 0.000 2.760 152 V HA 0.521 4.641 4.120 -0.000 0.000 0.309 152 V C -0.637 175.547 176.094 0.149 0.000 1.077 152 V CA -0.686 61.704 62.300 0.150 0.000 0.910 152 V CB 2.299 34.175 31.823 0.088 0.000 1.008 152 V HN 0.861 nan 8.190 nan 0.000 0.424 153 T N 1.730 116.384 114.554 0.167 0.000 2.897 153 T HA 0.298 4.648 4.350 -0.000 0.000 0.294 153 T C 1.055 175.831 174.700 0.127 0.000 1.004 153 T CA 0.237 62.440 62.100 0.171 0.000 1.106 153 T CB 1.219 70.253 68.868 0.277 0.000 0.949 153 T HN 0.923 nan 8.240 nan 0.000 0.520 154 E N 1.615 121.874 120.200 0.098 0.000 2.204 154 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 154 E C 0.679 177.318 176.600 0.065 0.000 0.990 154 E CA 0.652 57.095 56.400 0.072 0.000 0.821 154 E CB -0.356 29.378 29.700 0.056 0.000 0.750 154 E HN 0.714 nan 8.360 nan 0.000 0.477 155 S N 1.327 117.084 115.700 0.095 0.000 3.530 155 S HA -0.144 4.326 4.470 -0.000 0.000 0.472 155 S C -0.031 174.595 174.600 0.043 0.000 0.818 155 S CA 0.062 58.315 58.200 0.088 0.000 1.367 155 S CB -0.816 62.341 63.200 -0.072 0.000 0.912 155 S HN 0.423 nan 8.310 nan 0.000 0.672 156 Q N 3.319 123.140 119.800 0.034 0.000 2.540 156 Q HA 0.137 4.477 4.340 -0.000 0.000 0.256 156 Q C -1.091 174.853 176.000 -0.093 0.000 1.084 156 Q CA -0.568 55.230 55.803 -0.009 0.000 0.956 156 Q CB 0.148 28.883 28.738 -0.005 0.000 1.303 156 Q HN 0.524 nan 8.270 nan 0.000 0.509 157 P HA -0.016 nan 4.420 nan 0.000 0.252 157 P C 0.154 177.471 177.300 0.028 0.000 1.218 157 P CA 0.601 63.658 63.100 -0.072 0.000 0.807 157 P CB 0.429 32.046 31.700 -0.137 0.000 1.072 158 D N 0.460 120.915 120.400 0.092 0.000 2.339 158 D HA -0.022 4.617 4.640 -0.000 0.000 0.217 158 D C 0.997 177.352 176.300 0.092 0.000 1.050 158 D CA -0.276 53.816 54.000 0.155 0.000 0.856 158 D CB -0.836 40.143 40.800 0.299 0.000 0.922 158 D HN 0.094 nan 8.370 nan 0.000 0.518 159 L N 1.367 122.629 121.223 0.065 0.000 3.742 159 L HA -0.260 4.079 4.340 -0.000 0.000 0.431 159 L C 1.382 178.289 176.870 0.060 0.000 1.220 159 L CA 0.486 55.358 54.840 0.053 0.000 0.863 159 L CB -2.534 39.550 42.059 0.043 0.000 1.751 159 L HN 0.188 nan 8.230 nan 0.000 0.922 160 S N -1.906 113.838 115.700 0.072 0.000 2.555 160 S HA -0.005 4.465 4.470 -0.000 0.000 0.230 160 S C 1.782 176.464 174.600 0.137 0.000 0.978 160 S CA 0.649 58.901 58.200 0.085 0.000 0.934 160 S CB 0.240 63.497 63.200 0.096 0.000 0.766 160 S HN 0.610 nan 8.310 nan 0.000 0.533 161 G N 1.349 110.201 108.800 0.086 0.000 2.551 161 G HA2 0.046 4.006 3.960 -0.000 0.000 0.216 161 G HA3 0.046 4.006 3.960 -0.000 0.000 0.216 161 G C 1.504 176.459 174.900 0.093 0.000 1.137 161 G CA 0.053 45.202 45.100 0.082 0.000 0.798 161 G HN 0.526 nan 8.290 nan 0.000 0.536 162 K N 0.063 120.512 120.400 0.082 0.000 2.103 162 K HA 0.057 4.377 4.320 -0.000 0.000 0.204 162 K C 1.586 178.236 176.600 0.083 0.000 1.052 162 K CA 0.280 56.606 56.287 0.066 0.000 0.945 162 K CB 0.023 32.551 32.500 0.047 0.000 0.722 162 K HN 0.231 nan 8.250 nan 0.000 0.443 166 K N 0.923 121.320 120.400 -0.006 0.000 2.025 166 K HA 0.124 4.443 4.320 -0.000 0.000 0.207 166 K C 2.214 178.784 176.600 -0.050 0.000 1.049 166 K CA 1.336 57.577 56.287 -0.076 0.000 0.933 166 K CB -0.236 32.260 32.500 -0.008 0.000 0.714 166 K HN 0.472 nan 8.250 nan 0.000 0.438 167 A N 1.408 124.275 122.820 0.079 0.000 1.940 167 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 167 A C 2.114 179.731 177.584 0.055 0.000 1.176 167 A CA 1.439 53.547 52.037 0.118 0.000 0.631 167 A CB -0.658 18.427 19.000 0.142 0.000 0.814 167 A HN 0.179 nan 8.150 nan 0.000 0.446 168 L N -1.509 119.716 121.223 0.003 0.000 2.240 168 L HA -0.125 4.214 4.340 -0.000 0.000 0.211 168 L C 2.711 179.553 176.870 -0.046 0.000 1.106 168 L CA 0.842 55.672 54.840 -0.017 0.000 0.793 168 L CB -0.453 41.591 42.059 -0.025 0.000 0.927 168 L HN 0.647 nan 8.230 nan 0.000 0.446 169 C N -0.195 119.053 119.300 -0.087 0.000 2.453 169 C HA -0.190 4.270 4.460 -0.000 0.000 0.277 169 C C 2.427 177.363 174.990 -0.089 0.000 1.262 169 C CA 0.709 59.646 59.018 -0.134 0.000 1.718 169 C CB -0.878 26.727 27.740 -0.224 0.000 2.031 169 C HN 0.509 nan 8.230 nan 0.000 0.480 170 H N -0.478 118.586 119.070 -0.010 0.000 2.573 170 H HA 0.109 4.665 4.556 -0.000 0.000 0.279 170 H C 1.172 176.493 175.328 -0.012 0.000 1.066 170 H CA 0.274 56.318 56.048 -0.007 0.000 1.179 170 H CB -0.008 29.757 29.762 0.004 0.000 1.303 170 H HN 0.443 nan 8.280 nan 0.000 0.626 171 L N -0.449 120.814 121.223 0.067 0.000 3.259 171 L HA 0.126 4.466 4.340 -0.000 0.000 0.292 171 L C -0.076 176.780 176.870 -0.023 0.000 1.219 171 L CA -0.174 54.682 54.840 0.026 0.000 1.035 171 L CB 0.479 42.550 42.059 0.020 0.000 1.424 171 L HN 0.218 nan 8.230 nan 0.000 0.603 172 N N 0.089 118.771 118.700 -0.030 0.000 2.727 172 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 172 N C -0.839 174.596 175.510 -0.124 0.000 1.048 172 N CA 0.603 53.614 53.050 -0.064 0.000 0.714 172 N CB -1.051 37.407 38.487 -0.048 0.000 0.959 172 N HN 0.009 nan 8.380 nan 0.000 0.544 173 V N 0.075 119.901 119.914 -0.146 0.000 2.459 173 V HA 0.469 4.588 4.120 -0.000 0.000 0.295 173 V C -1.930 174.045 176.094 -0.199 0.000 1.029 173 V CA -1.657 60.497 62.300 -0.242 0.000 0.874 173 V CB 1.959 33.624 31.823 -0.262 0.000 0.985 173 V HN -0.044 nan 8.190 nan 0.000 0.438 174 P HA 0.219 nan 4.420 nan 0.000 0.270 174 P C -0.919 176.274 177.300 -0.179 0.000 1.242 174 P CA 0.350 63.342 63.100 -0.181 0.000 0.768 174 P CB 0.790 32.379 31.700 -0.185 0.000 0.820 175 V N 3.931 123.759 119.914 -0.144 0.000 2.808 175 V HA 0.526 4.646 4.120 -0.000 0.000 0.308 175 V C -0.987 175.048 176.094 -0.097 0.000 1.099 175 V CA -0.202 62.023 62.300 -0.125 0.000 0.920 175 V CB 2.579 34.358 31.823 -0.073 0.000 1.014 175 V HN 0.379 nan 8.190 nan 0.000 0.425 176 T N 5.922 120.420 114.554 -0.093 0.000 2.786 176 T HA 0.525 4.875 4.350 -0.000 0.000 0.283 176 T C -0.538 174.246 174.700 0.140 0.000 0.992 176 T CA -0.279 61.837 62.100 0.026 0.000 0.954 176 T CB 1.454 70.367 68.868 0.075 0.000 0.934 176 T HN 0.589 nan 8.240 nan 0.000 0.440 177 V N 4.960 124.936 119.914 0.103 0.000 2.461 177 V HA 0.512 4.631 4.120 -0.000 0.000 0.275 177 V C 0.454 176.618 176.094 0.117 0.000 1.047 177 V CA -0.390 61.974 62.300 0.106 0.000 0.955 177 V CB 1.033 32.895 31.823 0.065 0.000 0.988 177 V HN 0.755 nan 8.190 nan 0.000 0.471 178 V N 4.513 124.500 119.914 0.122 0.000 3.046 178 V HA 0.705 4.825 4.120 -0.000 0.000 0.316 178 V C -0.493 175.637 176.094 0.061 0.000 1.104 178 V CA -1.138 61.214 62.300 0.086 0.000 1.006 178 V CB 1.954 33.826 31.823 0.082 0.000 1.058 178 V HN 0.517 nan 8.190 nan 0.000 0.440 179 L N 2.281 123.521 121.223 0.028 0.000 2.452 179 L HA 0.366 4.706 4.340 -0.000 0.000 0.267 179 L C 1.479 178.366 176.870 0.029 0.000 1.188 179 L CA 0.606 55.458 54.840 0.020 0.000 0.821 179 L CB 0.156 42.208 42.059 -0.012 0.000 1.102 179 L HN 0.791 nan 8.230 nan 0.000 0.470 180 D N 1.989 122.412 120.400 0.037 0.000 2.178 180 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 180 D C 1.712 178.013 176.300 0.000 0.000 0.980 180 D CA 1.529 55.549 54.000 0.033 0.000 0.842 180 D CB 0.175 40.999 40.800 0.041 0.000 0.948 180 D HN 0.691 nan 8.370 nan 0.000 0.472 181 A N 0.708 123.524 122.820 -0.006 0.000 2.172 181 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 181 A C 2.100 179.676 177.584 -0.014 0.000 1.154 181 A CA 1.376 53.403 52.037 -0.017 0.000 0.701 181 A CB -0.186 18.799 19.000 -0.025 0.000 0.789 181 A HN 0.212 nan 8.150 nan 0.000 0.465 182 A N -0.815 122.001 122.820 -0.007 0.000 2.275 182 A HA 0.368 4.688 4.320 -0.000 0.000 0.212 182 A C 1.731 179.347 177.584 0.054 0.000 1.201 182 A CA 0.647 52.696 52.037 0.019 0.000 0.843 182 A CB -0.335 18.660 19.000 -0.009 0.000 0.873 182 A HN 0.247 nan 8.150 nan 0.000 0.492 183 V N -0.074 119.849 119.914 0.015 0.000 2.490 183 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 183 V C 2.720 178.811 176.094 -0.005 0.000 1.061 183 V CA 2.100 64.397 62.300 -0.006 0.000 1.064 183 V CB -1.082 30.724 31.823 -0.028 0.000 0.670 183 V HN 0.585 nan 8.190 nan 0.000 0.461 184 G N -1.448 107.360 108.800 0.013 0.000 2.394 184 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.215 184 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.215 184 G C 1.515 176.428 174.900 0.023 0.000 1.165 184 G CA 0.927 46.031 45.100 0.007 0.000 0.784 184 G HN 0.562 nan 8.290 nan 0.000 0.535 185 Y N 0.531 120.789 120.300 -0.070 0.000 2.145 185 Y HA 0.069 4.619 4.550 -0.000 0.000 0.286 185 Y C 1.427 177.261 175.900 -0.109 0.000 1.145 185 Y CA 0.383 58.438 58.100 -0.075 0.000 1.148 185 Y CB -0.208 38.211 38.460 -0.068 0.000 0.981 185 Y HN 0.141 nan 8.280 nan 0.000 0.507 189 K N 1.362 121.707 120.400 -0.091 0.000 2.459 189 K HA 0.334 4.653 4.320 -0.000 0.000 0.193 189 K C 0.568 177.218 176.600 0.082 0.000 1.030 189 K CA 0.633 56.918 56.287 -0.003 0.000 1.026 189 K CB 0.831 33.333 32.500 0.004 0.000 0.809 189 K HN 0.217 nan 8.250 nan 0.000 0.504 190 A N 0.918 123.765 122.820 0.046 0.000 2.294 190 A HA 0.223 4.543 4.320 -0.000 0.000 0.330 190 A C -0.027 177.592 177.584 0.058 0.000 1.133 190 A CA -0.684 51.408 52.037 0.091 0.000 0.836 190 A CB 0.785 19.836 19.000 0.086 0.000 1.190 190 A HN -0.021 nan 8.150 nan 0.000 0.492 191 D N -0.484 119.958 120.400 0.069 0.000 2.262 191 D HA 0.187 4.826 4.640 -0.000 0.000 0.212 191 D C 0.436 176.767 176.300 0.052 0.000 0.964 191 D CA 1.391 55.425 54.000 0.057 0.000 0.875 191 D CB 0.194 41.033 40.800 0.065 0.000 0.996 191 D HN 0.595 nan 8.370 nan 0.000 0.497 192 L N -2.616 118.637 121.223 0.050 0.000 2.775 192 L HA 0.555 4.895 4.340 -0.000 0.000 0.263 192 L C -1.338 175.529 176.870 -0.005 0.000 1.017 192 L CA -1.119 53.735 54.840 0.022 0.000 0.891 192 L CB 2.524 44.640 42.059 0.095 0.000 1.482 192 L HN -0.250 nan 8.230 nan 0.000 0.410 193 V N 1.809 121.671 119.914 -0.088 0.000 2.628 193 V HA 0.718 4.837 4.120 -0.000 0.000 0.306 193 V C -0.814 175.112 176.094 -0.280 0.000 1.045 193 V CA -0.371 61.835 62.300 -0.157 0.000 0.905 193 V CB 1.816 33.538 31.823 -0.168 0.000 0.997 193 V HN 0.708 nan 8.190 nan 0.000 0.436 194 I N 6.558 126.991 120.570 -0.230 0.000 2.468 194 I HA 0.553 4.723 4.170 -0.000 0.000 0.285 194 I C -0.677 175.300 176.117 -0.233 0.000 1.039 194 I CA -0.637 60.528 61.300 -0.225 0.000 1.074 194 I CB 1.792 39.703 38.000 -0.150 0.000 1.228 194 I HN 0.544 nan 8.210 nan 0.000 0.436 195 V N 5.149 124.887 119.914 -0.292 0.000 3.074 195 V HA 0.857 4.977 4.120 -0.000 0.000 0.314 195 V C 0.228 176.269 176.094 -0.089 0.000 1.117 195 V CA -0.213 61.990 62.300 -0.162 0.000 1.014 195 V CB 2.320 34.063 31.823 -0.133 0.000 1.057 195 V HN 0.776 nan 8.190 nan 0.000 0.438 196 G N 1.433 110.212 108.800 -0.035 0.000 2.568 196 G HA2 0.830 4.790 3.960 -0.000 0.000 0.293 196 G HA3 0.830 4.790 3.960 -0.000 0.000 0.293 196 G C -0.740 174.164 174.900 0.007 0.000 1.347 196 G CA -0.144 44.944 45.100 -0.020 0.000 1.039 196 G HN 1.519 nan 8.290 nan 0.000 0.523 197 A N -1.397 121.419 122.820 -0.006 0.000 2.520 197 A HA 0.661 4.981 4.320 -0.000 0.000 0.298 197 A C 0.158 177.732 177.584 -0.017 0.000 1.051 197 A CA -0.413 51.619 52.037 -0.009 0.000 0.690 197 A CB 1.635 20.608 19.000 -0.046 0.000 1.281 197 A HN 0.594 nan 8.150 nan 0.000 0.402 198 E N 0.610 120.809 120.200 -0.001 0.000 2.318 198 E HA 0.249 4.599 4.350 -0.000 0.000 0.193 198 E C 0.759 177.330 176.600 -0.048 0.000 0.998 198 E CA 0.746 57.144 56.400 -0.002 0.000 0.859 198 E CB 0.529 30.242 29.700 0.021 0.000 0.812 198 E HN 0.843 nan 8.360 nan 0.000 0.492 199 G N 0.127 108.886 108.800 -0.068 0.000 2.759 199 G HA2 0.397 4.357 3.960 -0.000 0.000 0.297 199 G HA3 0.397 4.357 3.960 -0.000 0.000 0.297 199 G C -1.471 173.353 174.900 -0.126 0.000 1.434 199 G CA -0.571 44.469 45.100 -0.100 0.000 0.980 199 G HN -0.056 nan 8.290 nan 0.000 0.531 200 V N 2.126 121.915 119.914 -0.207 0.000 2.347 200 V HA 0.432 4.552 4.120 -0.000 0.000 0.280 200 V C 0.521 176.465 176.094 -0.250 0.000 1.021 200 V CA -0.651 61.454 62.300 -0.325 0.000 0.847 200 V CB 1.191 32.586 31.823 -0.714 0.000 0.990 200 V HN 0.616 nan 8.190 nan 0.000 0.444 201 V N 4.209 124.034 119.914 -0.149 0.000 3.083 201 V HA 0.154 4.274 4.120 -0.000 0.000 0.306 201 V C 1.475 177.512 176.094 -0.095 0.000 1.077 201 V CA -0.008 62.243 62.300 -0.081 0.000 1.073 201 V CB 1.529 33.332 31.823 -0.033 0.000 1.081 201 V HN 0.988 nan 8.190 nan 0.000 0.474 202 E N 1.908 122.106 120.200 -0.002 0.000 2.331 202 E HA -0.203 4.146 4.350 -0.000 0.000 0.199 202 E C 0.980 177.621 176.600 0.070 0.000 1.008 202 E CA 1.307 57.781 56.400 0.124 0.000 0.843 202 E CB -0.046 29.887 29.700 0.389 0.000 0.761 202 E HN 0.786 nan 8.360 nan 0.000 0.507 203 N N -0.994 117.558 118.700 -0.247 0.000 2.230 203 N HA 0.064 4.803 4.740 -0.000 0.000 0.202 203 N C 0.981 176.420 175.510 -0.119 0.000 1.119 203 N CA 0.671 53.580 53.050 -0.235 0.000 0.851 203 N CB 0.862 38.924 38.487 -0.708 0.000 0.990 203 N HN 0.110 nan 8.380 nan 0.000 0.497 204 G N -1.664 107.066 108.800 -0.117 0.000 2.175 204 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.244 204 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.244 204 G C 0.411 175.227 174.900 -0.139 0.000 0.982 204 G CA -0.021 45.007 45.100 -0.119 0.000 0.641 204 G HN 0.779 nan 8.290 nan 0.000 0.527 205 G N -0.238 108.484 108.800 -0.131 0.000 2.563 205 G HA2 0.799 4.759 3.960 -0.000 0.000 0.283 205 G HA3 0.799 4.759 3.960 -0.000 0.000 0.283 205 G C 0.140 174.969 174.900 -0.119 0.000 1.309 205 G CA -0.154 44.853 45.100 -0.154 0.000 1.022 205 G HN 1.556 nan 8.290 nan 0.000 0.501 206 I N -3.304 117.180 120.570 -0.144 0.000 3.095 206 I HA 0.674 4.843 4.170 -0.000 0.000 0.310 206 I C -1.325 174.802 176.117 0.017 0.000 1.196 206 I CA -1.345 59.919 61.300 -0.061 0.000 0.985 206 I CB 2.518 40.483 38.000 -0.059 0.000 1.250 206 I HN 0.306 nan 8.210 nan 0.000 0.446 207 I N 3.116 123.706 120.570 0.034 0.000 2.389 207 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 207 I C -0.606 175.542 176.117 0.052 0.000 0.999 207 I CA -0.249 61.093 61.300 0.070 0.000 1.129 207 I CB 1.535 39.567 38.000 0.053 0.000 1.288 207 I HN 0.702 nan 8.210 nan 0.000 0.444 208 N N 3.898 122.647 118.700 0.081 0.000 2.853 208 N HA 0.246 4.986 4.740 -0.000 0.000 0.258 208 N C -1.005 174.593 175.510 0.147 0.000 1.444 208 N CA -0.871 52.241 53.050 0.105 0.000 0.837 208 N CB 2.032 40.587 38.487 0.114 0.000 1.489 208 N HN 0.309 nan 8.380 nan 0.000 0.529 209 K N 1.764 122.269 120.400 0.174 0.000 2.543 209 K HA -0.036 4.284 4.320 -0.000 0.000 0.279 209 K C -0.041 176.701 176.600 0.237 0.000 1.001 209 K CA -0.024 56.389 56.287 0.209 0.000 1.088 209 K CB -0.259 32.331 32.500 0.150 0.000 0.863 209 K HN 0.418 nan 8.250 nan 0.000 0.488 210 I N 4.448 125.118 120.570 0.165 0.000 2.989 210 I HA 0.065 4.235 4.170 -0.000 0.000 0.311 210 I C 1.286 177.497 176.117 0.155 0.000 1.221 210 I CA 2.330 63.688 61.300 0.096 0.000 1.449 210 I CB -0.033 37.960 38.000 -0.012 0.000 1.325 210 I HN 0.863 nan 8.210 nan 0.000 0.557 211 G N 3.525 112.335 108.800 0.017 0.000 2.316 211 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.203 211 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.203 211 G C 0.923 175.621 174.900 -0.337 0.000 0.999 211 G CA 0.245 45.239 45.100 -0.177 0.000 0.649 211 G HN 0.636 nan 8.290 nan 0.000 0.489 212 T N 1.027 115.503 114.554 -0.130 0.000 2.708 212 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 212 T C 2.002 176.667 174.700 -0.059 0.000 1.037 212 T CA 1.985 64.075 62.100 -0.017 0.000 1.146 212 T CB -0.349 68.605 68.868 0.143 0.000 0.865 212 T HN 0.510 nan 8.240 nan 0.000 0.435 213 N N 0.989 119.632 118.700 -0.095 0.000 2.036 213 N HA -0.126 4.614 4.740 -0.000 0.000 0.195 213 N C 1.032 176.446 175.510 -0.160 0.000 1.037 213 N CA 1.247 54.205 53.050 -0.155 0.000 0.855 213 N CB -0.252 38.168 38.487 -0.112 0.000 1.033 213 N HN 0.505 nan 8.380 nan 0.000 0.423 217 V N 0.334 120.105 119.914 -0.237 0.000 2.427 217 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 217 V C 2.423 178.452 176.094 -0.109 0.000 1.051 217 V CA 2.345 64.545 62.300 -0.166 0.000 1.048 217 V CB -1.001 30.744 31.823 -0.130 0.000 0.666 217 V HN 0.742 nan 8.190 nan 0.000 0.456 218 C N 0.248 119.498 119.300 -0.083 0.000 2.450 218 C HA 0.093 4.553 4.460 -0.000 0.000 0.279 218 C C 3.019 177.986 174.990 -0.039 0.000 1.335 218 C CA 0.562 59.548 59.018 -0.053 0.000 1.749 218 C CB -1.152 26.563 27.740 -0.041 0.000 1.963 218 C HN 0.615 nan 8.230 nan 0.000 0.501 219 A N 0.389 123.195 122.820 -0.023 0.000 1.968 219 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 219 A C 2.058 179.626 177.584 -0.027 0.000 1.169 219 A CA 1.750 53.793 52.037 0.010 0.000 0.638 219 A CB -0.354 18.719 19.000 0.123 0.000 0.812 219 A HN 0.507 nan 8.150 nan 0.000 0.446 220 K N 0.401 120.758 120.400 -0.072 0.000 2.057 220 K HA 0.078 4.397 4.320 -0.000 0.000 0.206 220 K C 1.909 178.475 176.600 -0.057 0.000 1.050 220 K CA 1.459 57.698 56.287 -0.080 0.000 0.935 220 K CB -0.512 31.917 32.500 -0.118 0.000 0.715 220 K HN 0.288 nan 8.250 nan 0.000 0.439 221 A N 0.205 122.992 122.820 -0.055 0.000 2.070 221 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 221 A C 1.534 179.098 177.584 -0.034 0.000 1.159 221 A CA 1.480 53.491 52.037 -0.043 0.000 0.656 221 A CB -0.286 18.688 19.000 -0.043 0.000 0.800 221 A HN 0.505 nan 8.150 nan 0.000 0.453 222 Q N -1.413 118.368 119.800 -0.032 0.000 2.179 222 Q HA 0.116 4.456 4.340 -0.000 0.000 0.213 222 Q C -0.823 175.165 176.000 -0.020 0.000 0.833 222 Q CA -0.223 55.565 55.803 -0.026 0.000 0.990 222 Q CB 0.314 29.036 28.738 -0.028 0.000 1.132 222 Q HN 0.733 nan 8.270 nan 0.000 0.493 223 N N 1.834 120.520 118.700 -0.023 0.000 2.714 223 N HA -0.148 4.592 4.740 -0.000 0.000 0.253 223 N C -1.426 174.076 175.510 -0.013 0.000 1.024 223 N CA 0.698 53.736 53.050 -0.019 0.000 0.726 223 N CB -0.392 38.087 38.487 -0.013 0.000 0.908 223 N HN 0.034 nan 8.380 nan 0.000 0.542 224 K N 0.769 121.160 120.400 -0.014 0.000 2.265 224 K HA 0.377 4.697 4.320 -0.000 0.000 0.267 224 K C -2.248 174.328 176.600 -0.040 0.000 0.994 224 K CA -1.744 54.535 56.287 -0.012 0.000 0.860 224 K CB 1.220 33.720 32.500 0.001 0.000 1.099 224 K HN 0.066 nan 8.250 nan 0.000 0.448 225 P HA -0.006 nan 4.420 nan 0.000 0.266 225 P C -0.705 176.384 177.300 -0.351 0.000 1.193 225 P CA -0.021 62.920 63.100 -0.265 0.000 0.770 225 P CB 0.364 31.855 31.700 -0.348 0.000 0.836 226 F N 3.438 123.066 119.950 -0.536 0.000 2.382 226 F HA 0.386 4.913 4.527 -0.000 0.000 0.361 226 F C -0.984 174.572 175.800 -0.407 0.000 1.109 226 F CA -0.737 57.035 58.000 -0.379 0.000 1.031 226 F CB 0.676 39.547 39.000 -0.214 0.000 1.234 226 F HN 0.148 nan 8.300 nan 0.000 0.445 227 Y N 4.511 124.651 120.300 -0.268 0.000 2.360 227 Y HA 0.628 5.178 4.550 -0.000 0.000 0.337 227 Y C -0.424 175.353 175.900 -0.205 0.000 1.039 227 Y CA -1.334 56.695 58.100 -0.118 0.000 1.109 227 Y CB 1.588 39.994 38.460 -0.090 0.000 1.201 227 Y HN 0.215 nan 8.280 nan 0.000 0.458 228 V N 3.988 124.002 119.914 0.167 0.000 2.513 228 V HA 0.621 4.741 4.120 -0.000 0.000 0.299 228 V C -0.626 175.534 176.094 0.109 0.000 1.035 228 V CA -1.031 61.310 62.300 0.069 0.000 0.889 228 V CB 1.756 33.627 31.823 0.080 0.000 0.988 228 V HN 0.574 nan 8.190 nan 0.000 0.440 229 V N 1.629 121.554 119.914 0.019 0.000 2.407 229 V HA 1.039 5.159 4.120 -0.000 0.000 0.291 229 V C -0.250 175.839 176.094 -0.008 0.000 1.018 229 V CA -0.464 61.846 62.300 0.018 0.000 0.842 229 V CB 1.005 32.790 31.823 -0.064 0.000 0.996 229 V HN 1.300 nan 8.190 nan 0.000 0.426 230 A N 3.313 126.135 122.820 0.003 0.000 2.589 230 A HA 0.817 5.137 4.320 -0.000 0.000 0.296 230 A C -0.729 176.819 177.584 -0.059 0.000 1.062 230 A CA -0.792 51.212 52.037 -0.055 0.000 0.686 230 A CB 1.459 20.408 19.000 -0.085 0.000 1.282 230 A HN 0.915 nan 8.150 nan 0.000 0.404 231 E N 0.647 120.720 120.200 -0.211 0.000 2.390 231 E HA 0.314 4.664 4.350 -0.000 0.000 0.261 231 E C 1.327 177.783 176.600 -0.241 0.000 1.076 231 E CA 0.502 56.731 56.400 -0.284 0.000 0.905 231 E CB 0.648 30.008 29.700 -0.567 0.000 0.984 231 E HN 0.708 nan 8.360 nan 0.000 0.427 232 S N 1.194 116.823 115.700 -0.117 0.000 2.447 232 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 232 S C 1.541 176.139 174.600 -0.003 0.000 1.006 232 S CA 0.726 58.847 58.200 -0.132 0.000 0.957 232 S CB -0.570 62.420 63.200 -0.351 0.000 0.773 232 S HN 0.606 nan 8.310 nan 0.000 0.507 233 F N 1.114 121.107 119.950 0.072 0.000 2.771 233 F HA 0.440 4.967 4.527 -0.000 0.000 0.299 233 F C 1.485 177.380 175.800 0.158 0.000 1.177 233 F CA -0.257 57.805 58.000 0.103 0.000 1.450 233 F CB -0.478 38.539 39.000 0.029 0.000 1.114 233 F HN 0.054 nan 8.300 nan 0.000 0.587 234 K N -0.191 120.129 120.400 -0.132 0.000 2.374 234 K HA 0.104 4.424 4.320 -0.000 0.000 0.196 234 K C -0.421 176.234 176.600 0.093 0.000 1.023 234 K CA -0.278 55.977 56.287 -0.052 0.000 1.103 234 K CB -0.055 32.289 32.500 -0.259 0.000 0.848 234 K HN 0.087 nan 8.250 nan 0.000 0.528 235 F N 1.446 121.360 119.950 -0.060 0.000 2.487 235 F HA 0.020 4.547 4.527 -0.000 0.000 0.364 235 F C 0.397 176.215 175.800 0.031 0.000 1.126 235 F CA -0.384 57.600 58.000 -0.027 0.000 1.135 235 F CB 0.254 39.222 39.000 -0.052 0.000 1.127 235 F HN -0.285 nan 8.300 nan 0.000 0.559 236 V N 5.928 125.913 119.914 0.117 0.000 2.547 236 V HA 0.456 4.575 4.120 -0.000 0.000 0.299 236 V C 0.345 176.532 176.094 0.156 0.000 1.040 236 V CA -1.047 61.329 62.300 0.127 0.000 0.913 236 V CB 1.375 33.216 31.823 0.029 0.000 0.992 236 V HN 0.509 nan 8.190 nan 0.000 0.449 237 R N 6.890 127.511 120.500 0.201 0.000 3.688 237 R HA 0.366 4.706 4.340 -0.000 0.000 0.194 237 R C -1.044 175.364 176.300 0.180 0.000 1.677 237 R CA 0.211 56.437 56.100 0.209 0.000 1.351 237 R CB -0.971 29.455 30.300 0.211 0.000 1.338 237 R HN 0.521 nan 8.270 nan 0.000 0.731 238 L N 0.895 122.219 121.223 0.169 0.000 2.466 238 L HA 0.471 4.811 4.340 -0.000 0.000 0.258 238 L C -0.819 176.162 176.870 0.184 0.000 0.973 238 L CA -0.873 54.064 54.840 0.161 0.000 0.826 238 L CB 2.369 44.504 42.059 0.126 0.000 1.372 238 L HN 0.208 nan 8.230 nan 0.000 0.409 239 F N 4.266 124.224 119.950 0.014 0.000 2.710 239 F HA 0.408 4.935 4.527 -0.000 0.000 0.345 239 F C -2.276 173.477 175.800 -0.077 0.000 1.362 239 F CA -1.238 56.756 58.000 -0.011 0.000 1.175 239 F CB 1.112 40.118 39.000 0.010 0.000 1.561 239 F HN 0.132 nan 8.300 nan 0.000 0.593 240 P HA 0.297 nan 4.420 nan 0.000 0.288 240 P C -0.001 176.981 177.300 -0.529 0.000 1.267 240 P CA -0.306 62.585 63.100 -0.348 0.000 0.815 240 P CB 2.509 33.902 31.700 -0.512 0.000 0.989 241 L N 1.382 122.432 121.223 -0.287 0.000 2.693 241 L HA 0.179 4.519 4.340 -0.000 0.000 0.235 241 L C 0.265 177.067 176.870 -0.113 0.000 1.127 241 L CA 0.183 54.938 54.840 -0.142 0.000 0.914 241 L CB -0.241 41.838 42.059 0.034 0.000 1.193 241 L HN 0.555 nan 8.230 nan 0.000 0.502 242 N N -4.085 114.468 118.700 -0.246 0.000 3.185 242 N HA 0.053 4.793 4.740 -0.000 0.000 0.238 242 N C -0.015 175.434 175.510 -0.102 0.000 1.451 242 N CA -0.745 52.265 53.050 -0.067 0.000 0.888 242 N CB 0.436 38.920 38.487 -0.005 0.000 1.413 242 N HN -0.333 nan 8.380 nan 0.000 0.511 243 Q N 0.050 119.868 119.800 0.030 0.000 2.152 243 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 243 Q C 1.224 177.223 176.000 -0.000 0.000 0.985 243 Q CA 1.770 57.594 55.803 0.035 0.000 0.863 243 Q CB -0.398 28.375 28.738 0.057 0.000 0.904 243 Q HN 0.771 nan 8.270 nan 0.000 0.422 244 Q N 0.371 120.169 119.800 -0.003 0.000 2.135 244 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 244 Q C 1.054 177.047 176.000 -0.011 0.000 0.981 244 Q CA 1.241 57.046 55.803 0.004 0.000 0.856 244 Q CB 0.127 28.869 28.738 0.007 0.000 0.902 244 Q HN 0.415 nan 8.270 nan 0.000 0.425 245 D N -0.291 120.079 120.400 -0.050 0.000 2.378 245 D HA -0.035 4.605 4.640 -0.000 0.000 0.227 245 D C -0.084 176.191 176.300 -0.042 0.000 1.012 245 D CA 0.316 54.284 54.000 -0.053 0.000 0.905 245 D CB 0.175 40.921 40.800 -0.089 0.000 0.895 245 D HN 0.024 nan 8.370 nan 0.000 0.532 246 V N 2.618 122.511 119.914 -0.034 0.000 2.461 246 V HA 0.147 4.267 4.120 -0.000 0.000 0.275 246 V C -1.993 174.126 176.094 0.043 0.000 1.047 246 V CA -1.546 60.771 62.300 0.029 0.000 0.955 246 V CB 1.267 33.118 31.823 0.048 0.000 0.988 246 V HN -0.117 nan 8.190 nan 0.000 0.471 247 P HA 0.101 nan 4.420 nan 0.000 0.268 247 P C 0.321 177.569 177.300 -0.086 0.000 1.205 247 P CA -0.115 62.942 63.100 -0.072 0.000 0.771 247 P CB 0.562 32.110 31.700 -0.253 0.000 0.858 248 D N 2.812 123.195 120.400 -0.028 0.000 2.218 248 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 248 D C 1.556 177.867 176.300 0.019 0.000 0.976 248 D CA 1.224 55.275 54.000 0.084 0.000 0.853 248 D CB -0.096 40.884 40.800 0.301 0.000 0.939 248 D HN 0.590 nan 8.370 nan 0.000 0.481 249 K N 0.335 120.635 120.400 -0.167 0.000 2.360 249 K HA -0.103 4.217 4.320 -0.000 0.000 0.201 249 K C 1.544 178.074 176.600 -0.117 0.000 1.046 249 K CA 0.992 57.155 56.287 -0.208 0.000 0.945 249 K CB -0.386 31.871 32.500 -0.406 0.000 0.750 249 K HN 0.211 nan 8.250 nan 0.000 0.464 250 F N 0.818 120.784 119.950 0.028 0.000 2.731 250 F HA 0.248 4.775 4.527 -0.000 0.000 0.298 250 F C 2.019 177.808 175.800 -0.019 0.000 1.106 250 F CA -0.574 57.436 58.000 0.017 0.000 1.329 250 F CB 0.448 39.463 39.000 0.025 0.000 1.100 250 F HN -0.104 nan 8.300 nan 0.000 0.592 251 K N -0.103 120.298 120.400 0.001 0.000 2.141 251 K HA 0.060 4.379 4.320 -0.000 0.000 0.202 251 K C -0.283 176.164 176.600 -0.255 0.000 1.045 251 K CA 0.716 56.836 56.287 -0.278 0.000 0.971 251 K CB 0.020 32.029 32.500 -0.818 0.000 0.795 251 K HN 0.093 nan 8.250 nan 0.000 0.459 252 Y N 1.527 121.966 120.300 0.232 0.000 2.352 252 Y HA 0.223 4.773 4.550 -0.000 0.000 0.326 252 Y C 0.317 176.331 175.900 0.190 0.000 1.166 252 Y CA -0.794 57.464 58.100 0.263 0.000 1.182 252 Y CB 0.968 39.533 38.460 0.175 0.000 1.216 252 Y HN -0.035 nan 8.280 nan 0.000 0.474 269 E N 1.263 121.504 120.200 0.068 0.000 2.489 269 E HA 0.108 4.458 4.350 -0.000 0.000 0.193 269 E C -0.871 175.964 176.600 0.391 0.000 1.057 269 E CA 0.482 56.980 56.400 0.163 0.000 0.866 269 E CB -0.007 29.658 29.700 -0.059 0.000 0.916 269 E HN 0.359 nan 8.360 nan 0.000 0.500 270 H N -0.703 118.463 119.070 0.160 0.000 3.451 270 H HA -0.072 4.484 4.556 -0.000 0.000 0.378 270 H C -2.514 172.894 175.328 0.134 0.000 1.211 270 H CA -0.033 56.060 56.048 0.075 0.000 1.243 270 H CB -1.428 28.325 29.762 -0.015 0.000 1.520 270 H HN 0.175 nan 8.280 nan 0.000 0.422 271 P HA -0.004 nan 4.420 nan 0.000 0.278 271 P C 0.221 177.485 177.300 -0.059 0.000 1.238 271 P CA -0.281 62.800 63.100 -0.030 0.000 0.794 271 P CB 0.804 32.433 31.700 -0.119 0.000 0.955 272 W N 2.117 123.413 121.300 -0.007 0.000 2.863 272 W HA 0.115 4.775 4.660 -0.000 0.000 0.258 272 W C 0.767 177.314 176.519 0.046 0.000 1.298 272 W CA 0.485 57.859 57.345 0.048 0.000 1.451 272 W CB 0.101 29.595 29.460 0.057 0.000 1.107 272 W HN 0.150 nan 8.180 nan 0.000 0.641 273 V N -0.872 119.148 119.914 0.176 0.000 2.925 273 V HA 0.658 4.778 4.120 -0.000 0.000 0.311 273 V C -0.905 175.239 176.094 0.082 0.000 1.104 273 V CA -1.130 61.252 62.300 0.137 0.000 0.954 273 V CB 1.849 33.761 31.823 0.148 0.000 1.022 273 V HN -0.037 nan 8.190 nan 0.000 0.427 274 D N 1.994 122.444 120.400 0.084 0.000 2.497 274 D HA 0.555 5.195 4.640 -0.000 0.000 0.243 274 D C -0.979 175.393 176.300 0.120 0.000 1.039 274 D CA -0.715 53.331 54.000 0.078 0.000 1.052 274 D CB 1.681 42.502 40.800 0.035 0.000 1.344 274 D HN 0.869 nan 8.370 nan 0.000 0.553 275 Y N -0.769 119.518 120.300 -0.022 0.000 2.409 275 Y HA 0.583 5.133 4.550 -0.000 0.000 0.339 275 Y C -1.124 174.735 175.900 -0.069 0.000 1.033 275 Y CA -0.535 57.542 58.100 -0.039 0.000 1.094 275 Y CB 2.230 40.666 38.460 -0.041 0.000 1.210 275 Y HN 0.348 nan 8.280 nan 0.000 0.456 276 T N 6.175 120.224 114.554 -0.841 0.000 2.791 276 T HA 0.658 5.008 4.350 -0.000 0.000 0.288 276 T C -0.229 173.791 174.700 -1.133 0.000 0.999 276 T CA -0.435 61.179 62.100 -0.811 0.000 0.952 276 T CB 0.656 69.247 68.868 -0.462 0.000 0.938 276 T HN 0.918 nan 8.240 nan 0.000 0.444 277 A N 5.813 128.067 122.820 -0.942 0.000 2.520 277 A HA 0.346 4.666 4.320 -0.000 0.000 0.235 277 A C -0.599 176.777 177.584 -0.347 0.000 1.065 277 A CA -0.988 50.725 52.037 -0.540 0.000 0.764 277 A CB 0.018 18.894 19.000 -0.207 0.000 1.002 277 A HN 0.549 nan 8.150 nan 0.000 0.502 278 P HA -0.202 nan 4.420 nan 0.000 0.216 278 P C 1.341 178.559 177.300 -0.137 0.000 1.150 278 P CA 2.004 65.013 63.100 -0.152 0.000 0.837 278 P CB -0.232 31.410 31.700 -0.096 0.000 0.786 279 S N -0.816 114.810 115.700 -0.123 0.000 2.537 279 S HA -0.050 4.420 4.470 -0.000 0.000 0.240 279 S C 1.708 176.218 174.600 -0.150 0.000 0.981 279 S CA 0.652 58.788 58.200 -0.106 0.000 0.948 279 S CB -1.313 61.839 63.200 -0.079 0.000 0.759 279 S HN 0.156 nan 8.310 nan 0.000 0.531 280 L N 0.496 121.581 121.223 -0.229 0.000 2.728 280 L HA 0.507 4.847 4.340 -0.000 0.000 0.238 280 L C -0.172 176.468 176.870 -0.384 0.000 1.143 280 L CA -0.019 54.623 54.840 -0.330 0.000 0.937 280 L CB 0.153 41.942 42.059 -0.450 0.000 1.225 280 L HN 0.284 nan 8.230 nan 0.000 0.507 281 I N -0.888 119.559 120.570 -0.205 0.000 2.389 281 I HA 0.166 4.335 4.170 -0.000 0.000 0.288 281 I C 1.011 177.125 176.117 -0.005 0.000 0.999 281 I CA -0.174 61.101 61.300 -0.041 0.000 1.129 281 I CB 2.071 40.059 38.000 -0.021 0.000 1.288 281 I HN -0.084 nan 8.210 nan 0.000 0.444 282 T N 5.942 120.514 114.554 0.030 0.000 2.732 282 T HA 0.180 4.529 4.350 -0.000 0.000 0.261 282 T C 0.525 175.253 174.700 0.047 0.000 1.040 282 T CA 1.043 63.140 62.100 -0.006 0.000 1.145 282 T CB 0.107 68.891 68.868 -0.139 0.000 0.866 282 T HN 0.357 nan 8.240 nan 0.000 0.427 283 L N -0.030 121.264 121.223 0.118 0.000 2.582 283 L HA 0.501 4.840 4.340 -0.000 0.000 0.257 283 L C -1.865 175.030 176.870 0.043 0.000 0.974 283 L CA -1.055 53.795 54.840 0.018 0.000 0.851 283 L CB 2.280 44.252 42.059 -0.146 0.000 1.424 283 L HN -0.009 nan 8.230 nan 0.000 0.412 284 L N 1.675 122.829 121.223 -0.116 0.000 2.322 284 L HA 0.514 4.853 4.340 -0.000 0.000 0.281 284 L C -1.052 175.716 176.870 -0.170 0.000 1.014 284 L CA 0.081 54.903 54.840 -0.030 0.000 0.815 284 L CB 1.347 43.384 42.059 -0.037 0.000 1.247 284 L HN 0.208 nan 8.230 nan 0.000 0.421 285 F N 1.518 121.417 119.950 -0.085 0.000 2.313 285 F HA 0.530 5.057 4.527 -0.000 0.000 0.369 285 F C 0.796 176.572 175.800 -0.040 0.000 1.109 285 F CA -0.621 57.321 58.000 -0.097 0.000 1.132 285 F CB 1.143 40.046 39.000 -0.162 0.000 1.291 285 F HN 0.471 nan 8.300 nan 0.000 0.496 286 T N -2.476 112.142 114.554 0.108 0.000 2.938 286 T HA 0.239 4.589 4.350 -0.000 0.000 0.285 286 T C 0.808 175.542 174.700 0.057 0.000 1.028 286 T CA -0.772 61.388 62.100 0.099 0.000 1.005 286 T CB 1.491 70.454 68.868 0.159 0.000 1.157 286 T HN 0.502 nan 8.240 nan 0.000 0.550 287 D N -0.030 120.385 120.400 0.024 0.000 2.378 287 D HA -0.036 4.604 4.640 -0.000 0.000 0.227 287 D C 1.332 177.622 176.300 -0.016 0.000 1.012 287 D CA 0.338 54.341 54.000 0.006 0.000 0.905 287 D CB -0.104 40.694 40.800 -0.004 0.000 0.895 287 D HN 0.465 nan 8.370 nan 0.000 0.532 288 L N -0.334 120.869 121.223 -0.034 0.000 2.693 288 L HA 0.370 4.710 4.340 -0.000 0.000 0.235 288 L C 1.121 177.977 176.870 -0.023 0.000 1.127 288 L CA 0.052 54.860 54.840 -0.053 0.000 0.914 288 L CB 0.331 42.316 42.059 -0.124 0.000 1.193 288 L HN 0.209 nan 8.230 nan 0.000 0.502 289 G N -0.161 108.638 108.800 -0.001 0.000 2.434 289 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.671 289 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.671 289 G C -0.818 174.045 174.900 -0.061 0.000 1.280 289 G CA -0.815 44.280 45.100 -0.008 0.000 0.975 289 G HN -0.219 nan 8.290 nan 0.000 0.510 290 V N 0.649 120.476 119.914 -0.145 0.000 2.488 290 V HA 0.618 4.738 4.120 -0.000 0.000 0.277 290 V C 0.792 176.738 176.094 -0.247 0.000 1.046 290 V CA -0.064 62.008 62.300 -0.381 0.000 0.986 290 V CB 0.651 32.150 31.823 -0.540 0.000 0.989 290 V HN 0.688 nan 8.190 nan 0.000 0.475 291 L N 4.005 125.084 121.223 -0.239 0.000 2.388 291 L HA 0.613 4.953 4.340 -0.000 0.000 0.264 291 L C 0.374 177.174 176.870 -0.117 0.000 0.998 291 L CA -0.668 54.103 54.840 -0.115 0.000 0.817 291 L CB 2.630 44.681 42.059 -0.014 0.000 1.338 291 L HN 0.739 nan 8.230 nan 0.000 0.414 292 T N -2.102 112.412 114.554 -0.066 0.000 2.897 292 T HA 0.259 4.609 4.350 -0.000 0.000 0.294 292 T C -2.016 172.665 174.700 -0.031 0.000 1.004 292 T CA -1.672 60.401 62.100 -0.046 0.000 1.106 292 T CB 1.342 70.196 68.868 -0.023 0.000 0.949 292 T HN 0.328 nan 8.240 nan 0.000 0.520 293 P HA -0.221 nan 4.420 nan 0.000 0.216 293 P C 1.973 179.261 177.300 -0.019 0.000 1.154 293 P CA 1.704 64.778 63.100 -0.043 0.000 0.865 293 P CB -0.130 31.536 31.700 -0.057 0.000 0.789 294 S N -0.473 115.225 115.700 -0.002 0.000 2.382 294 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 294 S C 1.983 176.608 174.600 0.042 0.000 1.027 294 S CA 1.219 59.434 58.200 0.024 0.000 0.991 294 S CB -1.415 61.799 63.200 0.025 0.000 0.823 294 S HN 0.152 nan 8.310 nan 0.000 0.469 295 A N 0.688 123.528 122.820 0.034 0.000 2.238 295 A HA 0.440 4.760 4.320 -0.000 0.000 0.208 295 A C 2.003 179.632 177.584 0.076 0.000 1.177 295 A CA 0.372 52.438 52.037 0.048 0.000 0.804 295 A CB -0.592 18.427 19.000 0.031 0.000 0.823 295 A HN 0.403 nan 8.150 nan 0.000 0.482 296 V N 0.806 120.767 119.914 0.079 0.000 2.358 296 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 296 V C 2.973 179.181 176.094 0.189 0.000 1.047 296 V CA 2.414 64.798 62.300 0.140 0.000 1.035 296 V CB -0.636 31.198 31.823 0.019 0.000 0.658 296 V HN 0.821 nan 8.190 nan 0.000 0.452 297 S N -0.108 115.681 115.700 0.148 0.000 2.400 297 S HA -0.277 4.193 4.470 -0.000 0.000 0.232 297 S C 1.674 176.364 174.600 0.150 0.000 1.025 297 S CA 1.828 60.132 58.200 0.173 0.000 0.993 297 S CB -0.558 62.754 63.200 0.188 0.000 0.808 297 S HN 0.649 nan 8.310 nan 0.000 0.478 298 D N 1.120 121.591 120.400 0.118 0.000 2.224 298 D HA -0.035 4.604 4.640 -0.000 0.000 0.205 298 D C 2.069 178.414 176.300 0.074 0.000 0.965 298 D CA 0.785 54.839 54.000 0.089 0.000 0.852 298 D CB -0.058 40.782 40.800 0.067 0.000 0.947 298 D HN 0.296 nan 8.370 nan 0.000 0.494 299 E N -0.079 120.174 120.200 0.089 0.000 2.150 299 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 299 E C 2.231 178.801 176.600 -0.049 0.000 0.985 299 E CA 0.238 56.648 56.400 0.017 0.000 0.814 299 E CB -0.179 29.545 29.700 0.039 0.000 0.752 299 E HN 0.383 nan 8.360 nan 0.000 0.466 300 L N 0.544 121.803 121.223 0.061 0.000 2.046 300 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 300 L C 2.364 179.216 176.870 -0.030 0.000 1.077 300 L CA 0.979 55.813 54.840 -0.010 0.000 0.747 300 L CB -0.182 41.981 42.059 0.173 0.000 0.896 300 L HN 0.095 nan 8.230 nan 0.000 0.432 301 I N -0.758 119.868 120.570 0.093 0.000 2.133 301 I HA -0.320 3.850 4.170 -0.000 0.000 0.238 301 I C 2.400 178.566 176.117 0.082 0.000 1.074 301 I CA 1.335 62.720 61.300 0.141 0.000 1.342 301 I CB -0.293 37.775 38.000 0.113 0.000 1.053 301 I HN 0.130 nan 8.210 nan 0.000 0.404 302 K N 0.568 120.987 120.400 0.031 0.000 2.160 302 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 302 K C 2.046 178.632 176.600 -0.023 0.000 1.047 302 K CA 1.220 57.512 56.287 0.008 0.000 0.930 302 K CB -0.144 32.351 32.500 -0.009 0.000 0.720 302 K HN 0.301 nan 8.250 nan 0.000 0.450 303 L N -0.433 120.728 121.223 -0.103 0.000 1.961 303 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 303 L C 2.103 178.933 176.870 -0.068 0.000 1.075 303 L CA 1.438 56.170 54.840 -0.180 0.000 0.749 303 L CB -0.393 41.421 42.059 -0.407 0.000 0.890 303 L HN 0.174 nan 8.230 nan 0.000 0.433 304 Y N 0.039 120.364 120.300 0.042 0.000 2.241 304 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 304 Y C 2.435 178.358 175.900 0.039 0.000 1.166 304 Y CA 1.025 59.154 58.100 0.049 0.000 1.203 304 Y CB -0.861 37.628 38.460 0.047 0.000 0.977 304 Y HN 0.169 nan 8.280 nan 0.000 0.529 305 L N -0.506 120.823 121.223 0.177 0.000 2.450 305 L HA -0.158 4.182 4.340 -0.000 0.000 0.225 305 L C 1.326 178.249 176.870 0.089 0.000 1.145 305 L CA 0.525 55.430 54.840 0.108 0.000 0.801 305 L CB -0.628 41.475 42.059 0.074 0.000 0.924 305 L HN 0.156 nan 8.230 nan 0.000 0.447 306 A N 0.365 123.248 122.820 0.104 0.000 2.990 306 A HA 0.599 4.919 4.320 -0.000 0.000 0.282 306 A C 0.320 177.979 177.584 0.126 0.000 1.688 306 A CA 0.408 52.510 52.037 0.108 0.000 1.391 306 A CB -0.475 18.596 19.000 0.119 0.000 1.112 306 A HN 0.274 nan 8.150 nan 0.000 0.588 307 A N 0.000 122.860 122.820 0.067 0.000 2.254 307 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 307 A CA 0.000 52.041 52.037 0.006 0.000 0.836 307 A CB 0.000 19.006 19.000 0.009 0.000 0.831 307 A HN 0.000 nan 8.150 nan 0.000 0.486