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 2e64_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGALN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK AIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 L N 1.562 122.785 121.223 0.001 0.000 2.341 2 L HA 0.442 4.781 4.340 -0.001 0.000 0.214 2 L C 1.430 178.320 176.870 0.034 0.000 1.115 2 L CA 0.978 55.827 54.840 0.015 0.000 0.820 2 L CB -0.426 41.654 42.059 0.034 0.000 0.944 2 L HN 0.858 nan 8.230 nan 0.000 0.452 3 G N 1.430 110.248 108.800 0.030 0.000 2.305 3 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.287 3 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.287 3 G C 0.179 175.103 174.900 0.040 0.000 1.036 3 G CA -0.088 45.030 45.100 0.030 0.000 0.887 3 G HN 0.235 nan 8.290 nan 0.000 0.505 4 L N -0.659 120.597 121.223 0.055 0.000 2.426 4 L HA 0.294 4.633 4.340 -0.001 0.000 0.271 4 L C 1.285 178.179 176.870 0.041 0.000 1.169 4 L CA -0.116 54.758 54.840 0.058 0.000 0.836 4 L CB 0.635 42.742 42.059 0.080 0.000 1.112 4 L HN -0.008 nan 8.230 nan 0.000 0.465 5 K N 1.065 121.485 120.400 0.033 0.000 2.414 5 K HA 0.145 4.464 4.320 -0.001 0.000 0.204 5 K C 0.410 177.026 176.600 0.026 0.000 1.026 5 K CA -0.052 56.251 56.287 0.027 0.000 1.108 5 K CB 0.436 32.948 32.500 0.021 0.000 0.855 5 K HN 0.753 nan 8.250 nan 0.000 0.517 6 T N -1.567 113.003 114.554 0.027 0.000 2.856 6 T HA 0.037 4.387 4.350 -0.001 0.000 0.306 6 T C 1.413 176.135 174.700 0.038 0.000 1.062 6 T CA -0.074 62.043 62.100 0.028 0.000 1.083 6 T CB 1.707 70.587 68.868 0.019 0.000 0.984 6 T HN -0.000 nan 8.240 nan 0.000 0.542 7 S N 0.397 116.126 115.700 0.047 0.000 2.387 7 S HA 0.094 4.564 4.470 -0.001 0.000 0.221 7 S C 1.510 176.150 174.600 0.067 0.000 1.041 7 S CA 0.220 58.452 58.200 0.054 0.000 0.959 7 S CB -0.470 62.764 63.200 0.056 0.000 0.843 7 S HN 0.703 nan 8.310 nan 0.000 0.488 8 I N 0.102 120.726 120.570 0.089 0.000 3.518 8 I HA 0.349 4.518 4.170 -0.001 0.000 0.260 8 I C -0.095 176.054 176.117 0.053 0.000 1.148 8 I CA -0.072 61.287 61.300 0.099 0.000 1.440 8 I CB 0.226 38.342 38.000 0.194 0.000 1.485 8 I HN 0.109 nan 8.210 nan 0.000 0.456 9 I N 2.586 123.177 120.570 0.035 0.000 2.505 9 I HA 0.123 4.292 4.170 -0.001 0.000 0.287 9 I C 1.033 177.144 176.117 -0.009 0.000 1.104 9 I CA 0.757 62.041 61.300 -0.027 0.000 1.387 9 I CB 0.178 38.133 38.000 -0.075 0.000 1.404 9 I HN 0.578 nan 8.210 nan 0.000 0.528 10 G N 5.227 114.035 108.800 0.013 0.000 2.184 10 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.206 10 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.206 10 G C 1.146 176.086 174.900 0.066 0.000 0.995 10 G CA -0.238 44.894 45.100 0.053 0.000 0.651 10 G HN 0.624 nan 8.290 nan 0.000 0.511 11 R N -0.269 120.262 120.500 0.051 0.000 2.117 11 R HA -0.018 4.321 4.340 -0.001 0.000 0.243 11 R C 1.144 177.479 176.300 0.058 0.000 1.143 11 R CA 1.349 57.479 56.100 0.051 0.000 0.968 11 R CB -0.033 30.293 30.300 0.044 0.000 0.863 11 R HN 0.401 nan 8.270 nan 0.000 0.444 12 R N -0.344 120.195 120.500 0.065 0.000 2.725 12 R HA 0.461 4.800 4.340 -0.001 0.000 0.277 12 R C -1.460 174.904 176.300 0.106 0.000 0.987 12 R CA -0.660 55.485 56.100 0.074 0.000 0.901 12 R CB 2.929 33.266 30.300 0.062 0.000 1.207 12 R HN -0.162 nan 8.270 nan 0.000 0.463 13 V N 3.993 123.977 119.914 0.115 0.000 2.623 13 V HA 0.475 4.594 4.120 -0.001 0.000 0.304 13 V C -0.475 175.692 176.094 0.121 0.000 1.054 13 V CA -0.672 61.721 62.300 0.154 0.000 0.882 13 V CB 2.194 34.126 31.823 0.182 0.000 1.002 13 V HN 0.613 nan 8.190 nan 0.000 0.424 14 I N 5.139 125.800 120.570 0.153 0.000 2.354 14 I HA 0.382 4.551 4.170 -0.001 0.000 0.286 14 I C -0.993 175.199 176.117 0.125 0.000 1.007 14 I CA -0.659 60.695 61.300 0.090 0.000 1.167 14 I CB 1.210 39.294 38.000 0.139 0.000 1.320 14 I HN 0.685 nan 8.210 nan 0.000 0.458 15 Y N 7.812 128.047 120.300 -0.109 0.000 2.323 15 Y HA 0.609 5.159 4.550 -0.000 0.000 0.331 15 Y C -1.570 174.219 175.900 -0.186 0.000 1.092 15 Y CA -0.697 57.368 58.100 -0.059 0.000 1.150 15 Y CB 0.969 39.361 38.460 -0.114 0.000 1.200 15 Y HN 0.299 nan 8.280 nan 0.000 0.472 16 F N 4.291 123.647 119.950 -0.990 0.000 2.540 16 F HA 0.352 4.878 4.527 -0.001 0.000 0.317 16 F C 0.997 176.187 175.800 -1.015 0.000 1.104 16 F CA -0.692 56.793 58.000 -0.858 0.000 0.913 16 F CB 2.324 41.043 39.000 -0.468 0.000 1.170 16 F HN 0.593 nan 8.300 nan 0.000 0.450 17 Q N 0.743 120.230 119.800 -0.523 0.000 2.119 17 Q HA -0.099 4.240 4.340 -0.001 0.000 0.201 17 Q C 0.148 176.105 176.000 -0.071 0.000 0.972 17 Q CA 1.340 57.020 55.803 -0.206 0.000 0.847 17 Q CB 0.406 29.113 28.738 -0.051 0.000 0.903 17 Q HN 0.668 nan 8.270 nan 0.000 0.433 18 E N -0.420 119.752 120.200 -0.045 0.000 2.343 18 E HA 0.573 4.922 4.350 -0.001 0.000 0.278 18 E C -1.838 174.725 176.600 -0.062 0.000 0.910 18 E CA -0.396 55.983 56.400 -0.035 0.000 0.757 18 E CB 1.790 31.477 29.700 -0.022 0.000 1.218 18 E HN 0.073 nan 8.360 nan 0.000 0.435 19 I N 1.971 122.453 120.570 -0.146 0.000 3.004 19 I HA 0.241 4.410 4.170 -0.001 0.000 0.305 19 I C 1.051 177.055 176.117 -0.187 0.000 1.312 19 I CA -0.327 60.808 61.300 -0.274 0.000 0.992 19 I CB 2.291 39.924 38.000 -0.610 0.000 1.282 19 I HN 0.848 nan 8.210 nan 0.000 0.449 20 T N 0.638 115.094 114.554 -0.164 0.000 2.698 20 T HA 0.040 4.389 4.350 -0.001 0.000 0.260 20 T C 0.651 175.291 174.700 -0.101 0.000 1.044 20 T CA 0.862 62.901 62.100 -0.101 0.000 1.149 20 T CB -0.152 68.680 68.868 -0.061 0.000 0.864 20 T HN 0.502 nan 8.240 nan 0.000 0.419 21 S N 0.286 115.921 115.700 -0.109 0.000 2.592 21 S HA 0.426 4.895 4.470 -0.001 0.000 0.275 21 S C 0.836 175.383 174.600 -0.089 0.000 1.169 21 S CA 0.003 58.158 58.200 -0.075 0.000 0.958 21 S CB 1.515 64.707 63.200 -0.012 0.000 1.095 21 S HN 0.513 nan 8.310 nan 0.000 0.471 22 T N 2.812 117.322 114.554 -0.074 0.000 2.867 22 T HA -0.067 4.282 4.350 -0.001 0.000 0.268 22 T C 1.431 176.146 174.700 0.026 0.000 1.057 22 T CA 1.559 63.632 62.100 -0.045 0.000 1.136 22 T CB -0.602 68.284 68.868 0.030 0.000 0.874 22 T HN 0.532 nan 8.240 nan 0.000 0.466 23 N N 1.131 119.824 118.700 -0.012 0.000 2.142 23 N HA -0.037 4.702 4.740 -0.001 0.000 0.186 23 N C 2.078 177.590 175.510 0.003 0.000 1.023 23 N CA 1.029 54.064 53.050 -0.025 0.000 0.852 23 N CB -0.204 38.217 38.487 -0.109 0.000 0.998 23 N HN 0.361 nan 8.380 nan 0.000 0.424 24 E N -0.215 119.995 120.200 0.017 0.000 2.077 24 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 24 E C 1.740 178.357 176.600 0.029 0.000 0.989 24 E CA 0.573 56.985 56.400 0.019 0.000 0.800 24 E CB -0.442 29.270 29.700 0.020 0.000 0.746 24 E HN 0.385 nan 8.360 nan 0.000 0.452 25 F N 1.444 121.343 119.950 -0.085 0.000 2.134 25 F HA -0.158 4.368 4.527 -0.001 0.000 0.299 25 F C 2.222 178.008 175.800 -0.023 0.000 1.097 25 F CA 1.499 59.458 58.000 -0.069 0.000 1.264 25 F CB -0.262 38.643 39.000 -0.158 0.000 1.001 25 F HN -0.015 nan 8.300 nan 0.000 0.479 26 A N 0.009 122.862 122.820 0.056 0.000 1.972 26 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 26 A C 2.201 179.726 177.584 -0.099 0.000 1.169 26 A CA 1.790 53.817 52.037 -0.017 0.000 0.635 26 A CB -0.581 18.445 19.000 0.042 0.000 0.810 26 A HN 0.472 nan 8.150 nan 0.000 0.446 27 K N -0.683 119.669 120.400 -0.080 0.000 2.062 27 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 27 K C 1.930 178.474 176.600 -0.094 0.000 1.051 27 K CA 1.634 57.877 56.287 -0.072 0.000 0.941 27 K CB -0.231 32.241 32.500 -0.045 0.000 0.719 27 K HN 0.649 nan 8.250 nan 0.000 0.440 28 T N -1.744 112.729 114.554 -0.135 0.000 3.129 28 T HA 0.127 4.476 4.350 -0.001 0.000 0.251 28 T C 0.473 175.058 174.700 -0.192 0.000 1.117 28 T CA -0.401 61.619 62.100 -0.134 0.000 1.034 28 T CB 0.181 68.983 68.868 -0.111 0.000 0.968 28 T HN -0.171 nan 8.240 nan 0.000 0.526 29 S N 0.854 116.378 115.700 -0.294 0.000 2.482 29 S HA 0.479 4.948 4.470 -0.001 0.000 0.303 29 S C -1.283 173.236 174.600 -0.135 0.000 1.091 29 S CA -0.856 57.164 58.200 -0.300 0.000 1.057 29 S CB 1.029 63.809 63.200 -0.700 0.000 1.031 29 S HN 0.399 nan 8.310 nan 0.000 0.485 30 Y N 3.777 124.010 120.300 -0.111 0.000 2.480 30 Y HA 0.508 5.058 4.550 -0.002 0.000 0.341 30 Y C -0.944 174.937 175.900 -0.032 0.000 1.031 30 Y CA -0.186 57.881 58.100 -0.055 0.000 1.295 30 Y CB -0.108 38.334 38.460 -0.030 0.000 1.162 30 Y HN 0.497 nan 8.280 nan 0.000 0.523 31 L N 6.364 127.173 121.223 -0.690 0.000 2.431 31 L HA 0.361 4.700 4.340 -0.001 0.000 0.266 31 L C -0.551 175.989 176.870 -0.551 0.000 0.978 31 L CA -1.260 53.311 54.840 -0.448 0.000 0.822 31 L CB 2.307 44.259 42.059 -0.179 0.000 1.310 31 L HN 0.626 nan 8.230 nan 0.000 0.409 32 E N 1.274 121.273 120.200 -0.336 0.000 2.404 32 E HA 0.086 4.435 4.350 -0.001 0.000 0.261 32 E C -0.314 176.214 176.600 -0.121 0.000 1.074 32 E CA -0.633 55.646 56.400 -0.201 0.000 0.917 32 E CB 1.060 30.727 29.700 -0.054 0.000 0.965 32 E HN 0.562 nan 8.360 nan 0.000 0.433 33 E N 0.753 120.913 120.200 -0.066 0.000 2.442 33 E HA 0.048 4.397 4.350 -0.001 0.000 0.262 33 E C 0.651 177.238 176.600 -0.022 0.000 1.004 33 E CA 1.027 57.408 56.400 -0.032 0.000 0.928 33 E CB 0.008 29.728 29.700 0.033 0.000 0.937 33 E HN 0.819 nan 8.360 nan 0.000 0.446 34 G N 3.115 111.882 108.800 -0.056 0.000 2.195 34 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.246 34 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.246 34 G C 0.324 175.212 174.900 -0.021 0.000 0.984 34 G CA 0.236 45.307 45.100 -0.049 0.000 0.633 34 G HN 0.639 nan 8.290 nan 0.000 0.525 35 T N 1.311 115.857 114.554 -0.013 0.000 2.888 35 T HA 0.439 4.789 4.350 -0.001 0.000 0.301 35 T C 0.427 175.160 174.700 0.056 0.000 1.001 35 T CA 0.318 62.437 62.100 0.031 0.000 1.147 35 T CB 2.058 70.941 68.868 0.025 0.000 0.931 35 T HN 0.506 nan 8.240 nan 0.000 0.541 36 V N 5.370 125.351 119.914 0.112 0.000 2.435 36 V HA 0.400 4.520 4.120 -0.001 0.000 0.290 36 V C -0.074 176.150 176.094 0.217 0.000 1.030 36 V CA -0.922 61.471 62.300 0.155 0.000 0.881 36 V CB 1.496 33.448 31.823 0.214 0.000 0.983 36 V HN 0.695 nan 8.190 nan 0.000 0.445 37 I N 5.446 126.147 120.570 0.218 0.000 2.339 37 I HA 0.535 4.704 4.170 -0.001 0.000 0.290 37 I C -0.218 176.039 176.117 0.234 0.000 0.994 37 I CA -0.345 61.111 61.300 0.258 0.000 1.191 37 I CB 1.469 39.623 38.000 0.257 0.000 1.343 37 I HN 0.377 nan 8.210 nan 0.000 0.458 38 V N 5.983 126.055 119.914 0.265 0.000 2.841 38 V HA 0.932 5.051 4.120 -0.001 0.000 0.310 38 V C -0.906 175.323 176.094 0.226 0.000 1.090 38 V CA -0.284 62.164 62.300 0.247 0.000 0.930 38 V CB 2.093 34.066 31.823 0.249 0.000 1.014 38 V HN 0.909 nan 8.190 nan 0.000 0.425 39 A N 3.634 126.576 122.820 0.203 0.000 2.498 39 A HA 0.649 4.968 4.320 -0.001 0.000 0.298 39 A C 0.181 177.922 177.584 0.261 0.000 1.075 39 A CA -0.400 51.718 52.037 0.135 0.000 0.714 39 A CB 1.604 20.610 19.000 0.009 0.000 1.299 39 A HN 0.784 nan 8.150 nan 0.000 0.407 40 D N 0.456 120.978 120.400 0.204 0.000 2.178 40 D HA -0.028 4.612 4.640 -0.001 0.000 0.201 40 D C 0.439 176.941 176.300 0.338 0.000 0.980 40 D CA 1.901 56.060 54.000 0.266 0.000 0.842 40 D CB 0.158 41.081 40.800 0.205 0.000 0.948 40 D HN 0.687 nan 8.370 nan 0.000 0.472 41 K N -0.626 119.888 120.400 0.191 0.000 2.551 41 K HA 0.438 4.758 4.320 -0.001 0.000 0.269 41 K C -1.243 175.290 176.600 -0.111 0.000 0.949 41 K CA -0.866 55.439 56.287 0.030 0.000 0.849 41 K CB 1.845 34.352 32.500 0.013 0.000 1.411 41 K HN -0.278 nan 8.250 nan 0.000 0.432 42 Q N 1.005 120.633 119.800 -0.287 0.000 2.337 42 Q HA 0.243 4.582 4.340 -0.001 0.000 0.266 42 Q C 0.041 175.929 176.000 -0.185 0.000 1.023 42 Q CA -0.704 54.963 55.803 -0.227 0.000 0.829 42 Q CB 2.260 30.845 28.738 -0.256 0.000 1.306 42 Q HN 0.902 nan 8.270 nan 0.000 0.449 43 T N -1.457 113.022 114.554 -0.124 0.000 3.057 43 T HA 0.210 4.559 4.350 -0.001 0.000 0.254 43 T C 0.945 175.600 174.700 -0.075 0.000 1.094 43 T CA 0.356 62.401 62.100 -0.091 0.000 1.088 43 T CB 0.223 69.050 68.868 -0.067 0.000 0.934 43 T HN 0.524 nan 8.240 nan 0.000 0.497 44 M N 1.667 121.224 119.600 -0.072 0.000 3.320 44 M HA 0.393 4.872 4.480 -0.001 0.000 0.414 44 M C 0.423 176.715 176.300 -0.012 0.000 1.553 44 M CA -0.666 54.608 55.300 -0.044 0.000 0.742 44 M CB 1.482 34.056 32.600 -0.043 0.000 1.434 44 M HN 0.292 nan 8.290 nan 0.000 0.505 45 G N 0.237 109.020 108.800 -0.028 0.000 2.476 45 G HA2 0.518 4.477 3.960 -0.001 0.000 0.269 45 G HA3 0.518 4.477 3.960 -0.001 0.000 0.269 45 G C -0.851 174.082 174.900 0.054 0.000 1.195 45 G CA 0.050 45.152 45.100 0.003 0.000 0.843 45 G HN 0.708 nan 8.290 nan 0.000 0.545 46 H N -1.844 117.035 119.070 -0.318 0.000 2.990 46 H HA 0.759 5.314 4.556 -0.001 0.000 0.336 46 H C 0.189 174.577 175.328 -1.565 0.000 1.306 46 H CA -0.613 55.056 56.048 -0.631 0.000 1.118 46 H CB 1.270 30.809 29.762 -0.373 0.000 1.856 46 H HN 0.799 nan 8.280 nan 0.000 0.538 47 G N -0.362 107.415 108.800 -1.706 0.000 3.212 47 G HA2 0.601 4.560 3.960 -0.001 0.000 0.188 47 G HA3 0.601 4.560 3.960 -0.001 0.000 0.188 47 G C -0.517 174.069 174.900 -0.523 0.000 1.254 47 G CA -0.823 43.363 45.100 -1.523 0.000 0.957 47 G HN 0.930 nan 8.290 nan 0.000 0.596 48 A N -1.076 121.602 122.820 -0.237 0.000 2.507 48 A HA 0.473 4.792 4.320 -0.001 0.000 0.235 48 A C 1.141 178.695 177.584 -0.049 0.000 1.070 48 A CA 0.425 52.395 52.037 -0.112 0.000 0.768 48 A CB -0.484 18.474 19.000 -0.070 0.000 1.011 48 A HN 1.504 nan 8.150 nan 0.000 0.502 49 L N -0.169 121.034 121.223 -0.033 0.000 4.040 49 L HA -0.293 4.046 4.340 -0.001 0.000 0.410 49 L C 0.494 177.356 176.870 -0.015 0.000 1.187 49 L CA 0.544 55.373 54.840 -0.018 0.000 0.956 49 L CB -2.391 39.664 42.059 -0.006 0.000 2.022 49 L HN 1.011 nan 8.230 nan 0.000 0.897 50 N N -0.314 118.390 118.700 0.006 0.000 2.721 50 N HA -0.219 4.520 4.740 -0.001 0.000 0.249 50 N C 0.560 176.062 175.510 -0.015 0.000 1.072 50 N CA 1.489 54.532 53.050 -0.011 0.000 0.710 50 N CB -0.539 37.864 38.487 -0.140 0.000 0.993 50 N HN 0.571 nan 8.380 nan 0.000 0.547 51 R N 1.438 121.943 120.500 0.009 0.000 2.296 51 R HA 0.098 4.437 4.340 -0.001 0.000 0.323 51 R C 0.224 176.578 176.300 0.090 0.000 1.067 51 R CA -0.474 55.660 56.100 0.057 0.000 0.946 51 R CB 0.491 30.860 30.300 0.115 0.000 0.991 51 R HN 0.168 nan 8.270 nan 0.000 0.448 52 K N 4.382 124.836 120.400 0.090 0.000 2.530 52 K HA -0.127 4.192 4.320 -0.001 0.000 0.280 52 K C -1.140 175.620 176.600 0.268 0.000 1.004 52 K CA 0.375 56.731 56.287 0.115 0.000 1.071 52 K CB 0.441 32.977 32.500 0.061 0.000 0.876 52 K HN 0.438 nan 8.250 nan 0.000 0.487 53 W N 4.317 125.592 121.300 -0.041 0.000 2.294 53 W HA 0.205 4.864 4.660 -0.002 0.000 0.314 53 W C -0.252 176.144 176.519 -0.204 0.000 1.044 53 W CA -0.760 56.519 57.345 -0.109 0.000 1.284 53 W CB 1.031 30.406 29.460 -0.141 0.000 1.231 53 W HN 0.482 nan 8.180 nan 0.000 0.419 54 E N 1.833 122.016 120.200 -0.028 0.000 2.265 54 E HA 0.139 4.488 4.350 -0.001 0.000 0.272 54 E C -0.244 176.115 176.600 -0.402 0.000 1.067 54 E CA 0.198 56.514 56.400 -0.141 0.000 0.900 54 E CB 0.909 30.565 29.700 -0.072 0.000 1.017 54 E HN 0.145 nan 8.360 nan 0.000 0.431 55 S N 5.821 121.158 115.700 -0.604 0.000 2.078 55 S HA 0.259 4.728 4.470 -0.001 0.000 0.168 55 S C -2.223 171.985 174.600 -0.654 0.000 1.542 55 S CA -1.078 56.276 58.200 -1.409 0.000 1.223 55 S CB 0.732 62.916 63.200 -1.693 0.000 1.152 55 S HN 0.370 nan 8.310 nan 0.000 0.452 56 P HA 0.201 nan 4.420 nan 0.000 0.276 56 P C -0.340 177.134 177.300 0.289 0.000 1.261 56 P CA -0.456 62.684 63.100 0.066 0.000 0.800 56 P CB 0.752 32.493 31.700 0.067 0.000 1.066 57 E N -0.451 119.864 120.200 0.191 0.000 2.442 57 E HA 0.241 4.591 4.350 -0.001 0.000 0.262 57 E C 1.036 177.742 176.600 0.176 0.000 1.004 57 E CA 0.998 57.520 56.400 0.202 0.000 0.928 57 E CB -0.301 29.468 29.700 0.116 0.000 0.937 57 E HN 0.835 nan 8.360 nan 0.000 0.446 58 G N 2.031 110.910 108.800 0.131 0.000 2.278 58 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.210 58 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.210 58 G C 0.462 175.315 174.900 -0.079 0.000 1.000 58 G CA -0.330 44.789 45.100 0.033 0.000 0.635 58 G HN 0.809 nan 8.290 nan 0.000 0.495 59 G N -0.581 108.153 108.800 -0.111 0.000 2.511 59 G HA2 0.683 4.642 3.960 -0.001 0.000 0.316 59 G HA3 0.683 4.642 3.960 -0.001 0.000 0.316 59 G C -0.797 173.408 174.900 -1.159 0.000 1.210 59 G CA -0.554 44.107 45.100 -0.733 0.000 0.969 59 G HN 0.893 nan 8.290 nan 0.000 0.492 60 L N 0.389 120.841 121.223 -1.286 0.000 2.276 60 L HA 0.606 4.945 4.340 -0.001 0.000 0.286 60 L C -1.452 174.922 176.870 -0.826 0.000 1.024 60 L CA -1.106 53.265 54.840 -0.781 0.000 0.826 60 L CB 0.383 42.209 42.059 -0.389 0.000 1.211 60 L HN 0.508 nan 8.230 nan 0.000 0.422 61 W N 7.655 128.990 121.300 0.058 0.000 2.362 61 W HA 0.623 5.282 4.660 -0.001 0.000 0.316 61 W C -0.936 175.645 176.519 0.103 0.000 1.024 61 W CA -0.911 56.479 57.345 0.076 0.000 1.270 61 W CB 1.040 30.537 29.460 0.063 0.000 1.273 61 W HN 0.387 nan 8.180 nan 0.000 0.424 62 L N 0.472 121.866 121.223 0.285 0.000 2.491 62 L HA 0.945 5.284 4.340 -0.001 0.000 0.254 62 L C -0.443 176.522 176.870 0.159 0.000 1.048 62 L CA -1.098 53.873 54.840 0.218 0.000 0.855 62 L CB 1.900 44.096 42.059 0.229 0.000 1.466 62 L HN 0.044 nan 8.230 nan 0.000 0.409 63 S N 0.556 116.330 115.700 0.124 0.000 2.549 63 S HA 0.871 5.341 4.470 -0.001 0.000 0.280 63 S C -0.874 173.756 174.600 0.049 0.000 1.109 63 S CA -0.437 57.803 58.200 0.067 0.000 0.905 63 S CB 1.605 64.838 63.200 0.055 0.000 1.081 63 S HN 0.592 nan 8.310 nan 0.000 0.477 64 I N 1.665 122.229 120.570 -0.010 0.000 2.498 64 I HA 0.417 4.586 4.170 -0.001 0.000 0.290 64 I C -0.869 175.201 176.117 -0.079 0.000 1.032 64 I CA -1.031 60.240 61.300 -0.047 0.000 1.073 64 I CB 1.978 39.914 38.000 -0.107 0.000 1.251 64 I HN 0.254 nan 8.210 nan 0.000 0.426 65 V N 7.155 127.025 119.914 -0.074 0.000 2.432 65 V HA 0.413 4.532 4.120 -0.001 0.000 0.271 65 V C 0.013 176.030 176.094 -0.127 0.000 1.046 65 V CA -0.175 62.073 62.300 -0.087 0.000 0.945 65 V CB 0.955 32.730 31.823 -0.080 0.000 0.992 65 V HN 0.441 nan 8.190 nan 0.000 0.471 66 L N 3.821 124.973 121.223 -0.119 0.000 2.388 66 L HA 0.617 4.956 4.340 -0.001 0.000 0.264 66 L C 0.013 176.891 176.870 0.012 0.000 0.998 66 L CA -0.317 54.453 54.840 -0.118 0.000 0.817 66 L CB 2.340 44.255 42.059 -0.240 0.000 1.338 66 L HN 0.529 nan 8.230 nan 0.000 0.414 67 S N 2.281 118.043 115.700 0.103 0.000 2.407 67 S HA 0.328 4.797 4.470 -0.001 0.000 0.166 67 S C -2.506 172.207 174.600 0.188 0.000 1.445 67 S CA -0.953 57.318 58.200 0.118 0.000 1.260 67 S CB 0.360 63.608 63.200 0.081 0.000 1.401 67 S HN 0.378 nan 8.310 nan 0.000 0.379 68 P HA 0.168 nan 4.420 nan 0.000 0.266 68 P C -0.653 176.738 177.300 0.153 0.000 1.215 68 P CA -0.272 62.997 63.100 0.281 0.000 0.763 68 P CB 0.523 32.489 31.700 0.444 0.000 0.806 69 K N 3.417 123.868 120.400 0.086 0.000 2.751 69 K HA 0.219 4.538 4.320 -0.001 0.000 0.252 69 K C 0.450 177.052 176.600 0.003 0.000 1.277 69 K CA -0.347 55.966 56.287 0.043 0.000 1.226 69 K CB -0.452 32.064 32.500 0.027 0.000 1.658 69 K HN 0.377 nan 8.250 nan 0.000 0.303 70 V N -1.848 118.075 119.914 0.015 0.000 3.103 70 V HA 0.648 4.767 4.120 -0.001 0.000 0.318 70 V C -2.545 173.546 176.094 -0.004 0.000 1.114 70 V CA -2.852 59.422 62.300 -0.045 0.000 1.020 70 V CB 1.382 33.129 31.823 -0.126 0.000 1.085 70 V HN 0.096 nan 8.190 nan 0.000 0.446 71 P HA 0.099 nan 4.420 nan 0.000 0.266 71 P C 0.440 177.766 177.300 0.043 0.000 1.193 71 P CA 0.274 63.377 63.100 0.005 0.000 0.770 71 P CB 0.498 32.189 31.700 -0.015 0.000 0.836 72 Q N 3.966 123.798 119.800 0.053 0.000 2.133 72 Q HA -0.266 4.073 4.340 -0.001 0.000 0.208 72 Q C 1.529 177.588 176.000 0.099 0.000 0.991 72 Q CA 2.394 58.241 55.803 0.073 0.000 0.867 72 Q CB -0.523 28.253 28.738 0.064 0.000 0.911 72 Q HN 0.422 nan 8.270 nan 0.000 0.417 73 K N -0.588 119.872 120.400 0.100 0.000 2.439 73 K HA -0.056 4.263 4.320 -0.001 0.000 0.197 73 K C 0.978 177.660 176.600 0.136 0.000 1.041 73 K CA 1.663 58.033 56.287 0.139 0.000 0.970 73 K CB 0.006 32.597 32.500 0.152 0.000 0.773 73 K HN 0.208 nan 8.250 nan 0.000 0.479 74 D N 0.678 121.151 120.400 0.121 0.000 2.301 74 D HA 0.067 4.707 4.640 -0.001 0.000 0.206 74 D C 1.781 178.282 176.300 0.335 0.000 0.979 74 D CA 0.386 54.499 54.000 0.189 0.000 0.874 74 D CB 0.076 40.918 40.800 0.070 0.000 0.968 74 D HN 0.155 nan 8.370 nan 0.000 0.510 75 L N 1.248 122.624 121.223 0.255 0.000 2.089 75 L HA -0.188 4.151 4.340 -0.001 0.000 0.213 75 L C -0.447 176.547 176.870 0.207 0.000 1.079 75 L CA 1.520 56.506 54.840 0.242 0.000 0.758 75 L CB -1.734 40.419 42.059 0.158 0.000 0.891 75 L HN 0.056 nan 8.230 nan 0.000 0.433 76 P HA -0.161 nan 4.420 nan 0.000 0.218 76 P C 1.102 178.555 177.300 0.255 0.000 1.149 76 P CA 1.250 64.493 63.100 0.239 0.000 0.817 76 P CB -0.038 31.816 31.700 0.257 0.000 0.785 77 K N -0.647 119.937 120.400 0.307 0.000 2.585 77 K HA -0.032 4.287 4.320 -0.001 0.000 0.194 77 K C 1.603 178.149 176.600 -0.091 0.000 1.037 77 K CA 0.360 56.797 56.287 0.250 0.000 0.964 77 K CB -0.408 32.386 32.500 0.491 0.000 0.787 77 K HN 0.129 nan 8.250 nan 0.000 0.488 78 I N 0.539 120.996 120.570 -0.189 0.000 2.264 78 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 78 I C 2.257 178.199 176.117 -0.292 0.000 1.111 78 I CA 1.110 62.223 61.300 -0.312 0.000 1.382 78 I CB -0.986 36.901 38.000 -0.187 0.000 1.060 78 I HN 0.025 nan 8.210 nan 0.000 0.418 79 V N 1.002 120.690 119.914 -0.377 0.000 2.469 79 V HA -0.300 3.819 4.120 -0.001 0.000 0.251 79 V C 2.381 178.222 176.094 -0.423 0.000 1.064 79 V CA 1.871 63.901 62.300 -0.449 0.000 1.066 79 V CB -0.507 30.939 31.823 -0.628 0.000 0.667 79 V HN 0.191 nan 8.190 nan 0.000 0.461 80 F N -0.186 119.642 119.950 -0.203 0.000 2.293 80 F HA 0.009 4.535 4.527 -0.002 0.000 0.300 80 F C 2.069 177.798 175.800 -0.120 0.000 1.086 80 F CA 1.092 58.996 58.000 -0.160 0.000 1.375 80 F CB -0.774 38.144 39.000 -0.138 0.000 1.045 80 F HN 0.141 nan 8.300 nan 0.000 0.516 81 L N -0.454 120.762 121.223 -0.012 0.000 2.046 81 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 81 L C 2.768 179.619 176.870 -0.033 0.000 1.077 81 L CA 1.446 56.263 54.840 -0.038 0.000 0.747 81 L CB -1.464 40.524 42.059 -0.119 0.000 0.896 81 L HN 0.263 nan 8.230 nan 0.000 0.432 82 G N -0.350 108.411 108.800 -0.065 0.000 2.421 82 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 82 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 82 G C 1.791 176.677 174.900 -0.023 0.000 1.171 82 G CA 0.825 45.893 45.100 -0.053 0.000 0.775 82 G HN 0.455 nan 8.290 nan 0.000 0.543 83 A N 0.066 122.883 122.820 -0.005 0.000 1.877 83 A HA 0.046 4.366 4.320 -0.001 0.000 0.216 83 A C 2.611 180.211 177.584 0.027 0.000 1.186 83 A CA 1.972 54.022 52.037 0.023 0.000 0.620 83 A CB -0.724 18.316 19.000 0.066 0.000 0.822 83 A HN 0.276 nan 8.150 nan 0.000 0.443 84 V N -0.085 119.855 119.914 0.042 0.000 2.427 84 V HA -0.155 3.964 4.120 -0.001 0.000 0.248 84 V C 2.804 178.906 176.094 0.013 0.000 1.051 84 V CA 1.835 64.154 62.300 0.032 0.000 1.048 84 V CB -1.425 30.424 31.823 0.042 0.000 0.666 84 V HN 0.624 nan 8.190 nan 0.000 0.456 85 G N -0.175 108.626 108.800 0.002 0.000 2.440 85 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.218 85 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.218 85 G C 1.679 176.566 174.900 -0.022 0.000 1.154 85 G CA 1.262 46.355 45.100 -0.013 0.000 0.767 85 G HN 0.380 nan 8.290 nan 0.000 0.552 86 V N 0.423 120.320 119.914 -0.028 0.000 2.343 86 V HA -0.170 3.950 4.120 -0.001 0.000 0.247 86 V C 3.042 179.119 176.094 -0.028 0.000 1.051 86 V CA 1.492 63.767 62.300 -0.043 0.000 1.036 86 V CB -0.357 31.437 31.823 -0.048 0.000 0.654 86 V HN 0.251 nan 8.190 nan 0.000 0.451 87 V N -0.033 119.874 119.914 -0.011 0.000 2.332 87 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 87 V C 2.413 178.511 176.094 0.007 0.000 1.055 87 V CA 2.194 64.492 62.300 -0.004 0.000 1.038 87 V CB -0.680 31.145 31.823 0.003 0.000 0.651 87 V HN 0.640 nan 8.190 nan 0.000 0.450 88 E N -0.361 119.845 120.200 0.011 0.000 2.077 88 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 88 E C 2.300 178.925 176.600 0.042 0.000 0.989 88 E CA 1.751 58.163 56.400 0.021 0.000 0.800 88 E CB -0.300 29.410 29.700 0.016 0.000 0.746 88 E HN 0.551 nan 8.360 nan 0.000 0.452 89 T N 1.542 116.119 114.554 0.038 0.000 2.777 89 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 89 T C 1.952 176.740 174.700 0.147 0.000 1.040 89 T CA 0.701 62.854 62.100 0.088 0.000 1.141 89 T CB -0.158 68.720 68.868 0.016 0.000 0.868 89 T HN 0.074 nan 8.240 nan 0.000 0.444 90 L N 0.751 122.005 121.223 0.051 0.000 2.079 90 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 90 L C 2.674 179.614 176.870 0.116 0.000 1.081 90 L CA 1.413 56.284 54.840 0.052 0.000 0.752 90 L CB -0.457 41.596 42.059 -0.010 0.000 0.896 90 L HN 0.225 nan 8.230 nan 0.000 0.433 91 K N 0.479 120.927 120.400 0.079 0.000 2.097 91 K HA -0.206 4.113 4.320 -0.001 0.000 0.206 91 K C 1.861 178.502 176.600 0.069 0.000 1.049 91 K CA 1.401 57.723 56.287 0.059 0.000 0.933 91 K CB 0.050 32.568 32.500 0.030 0.000 0.717 91 K HN 0.340 nan 8.250 nan 0.000 0.442 92 E N -0.738 119.523 120.200 0.101 0.000 2.204 92 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 92 E C 0.778 177.331 176.600 -0.078 0.000 0.990 92 E CA 0.826 57.236 56.400 0.017 0.000 0.821 92 E CB 0.040 29.760 29.700 0.032 0.000 0.750 92 E HN 0.282 nan 8.360 nan 0.000 0.477 93 F N 0.028 119.964 119.950 -0.024 0.000 2.639 93 F HA 0.182 4.708 4.527 -0.002 0.000 0.300 93 F C 0.539 176.326 175.800 -0.022 0.000 1.109 93 F CA -0.091 57.894 58.000 -0.024 0.000 1.335 93 F CB 0.434 39.417 39.000 -0.029 0.000 1.014 93 F HN -0.271 nan 8.300 nan 0.000 0.537 94 S N 0.751 116.509 115.700 0.096 0.000 3.672 94 S HA -0.198 4.271 4.470 -0.001 0.000 0.319 94 S C -0.030 174.602 174.600 0.055 0.000 1.151 94 S CA 0.261 58.492 58.200 0.051 0.000 0.911 94 S CB -2.121 61.096 63.200 0.028 0.000 0.939 94 S HN 0.329 nan 8.310 nan 0.000 0.524 95 I N 1.384 121.994 120.570 0.065 0.000 2.465 95 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 95 I C -0.507 175.619 176.117 0.015 0.000 1.014 95 I CA -0.634 60.686 61.300 0.033 0.000 1.093 95 I CB 1.530 39.545 38.000 0.025 0.000 1.267 95 I HN -0.047 nan 8.210 nan 0.000 0.431 96 D N 6.205 126.604 120.400 -0.002 0.000 2.456 96 D HA 0.304 4.943 4.640 -0.001 0.000 0.219 96 D C 0.234 176.514 176.300 -0.032 0.000 1.126 96 D CA 0.079 54.070 54.000 -0.014 0.000 0.890 96 D CB 1.743 42.532 40.800 -0.018 0.000 1.025 96 D HN 0.681 nan 8.370 nan 0.000 0.511 97 G N 1.896 110.678 108.800 -0.030 0.000 2.389 97 G HA2 0.582 4.541 3.960 -0.001 0.000 0.317 97 G HA3 0.582 4.541 3.960 -0.001 0.000 0.317 97 G C -0.098 174.774 174.900 -0.047 0.000 1.137 97 G CA -0.655 44.418 45.100 -0.044 0.000 0.870 97 G HN 0.263 nan 8.290 nan 0.000 0.496 98 R N 0.661 121.119 120.500 -0.069 0.000 2.686 98 R HA 0.382 4.721 4.340 -0.001 0.000 0.286 98 R C -0.592 175.694 176.300 -0.023 0.000 0.969 98 R CA -0.853 55.208 56.100 -0.065 0.000 0.898 98 R CB 2.545 32.760 30.300 -0.141 0.000 1.183 98 R HN 0.410 nan 8.270 nan 0.000 0.456 99 I N 2.366 122.953 120.570 0.029 0.000 2.416 99 I HA 0.110 4.279 4.170 -0.001 0.000 0.288 99 I C 0.446 176.666 176.117 0.172 0.000 1.051 99 I CA -0.034 61.321 61.300 0.091 0.000 1.375 99 I CB 0.738 38.806 38.000 0.114 0.000 1.407 99 I HN 0.327 nan 8.210 nan 0.000 0.516 100 K N 7.724 128.247 120.400 0.204 0.000 2.266 100 K HA 0.096 4.416 4.320 -0.001 0.000 0.274 100 K C -0.561 176.205 176.600 0.278 0.000 1.090 100 K CA -0.646 55.840 56.287 0.332 0.000 0.925 100 K CB 0.503 33.207 32.500 0.341 0.000 1.225 100 K HN 0.540 nan 8.250 nan 0.000 0.458 101 W N 7.900 129.281 121.300 0.135 0.000 2.391 101 W HA -0.037 4.622 4.660 -0.001 0.000 0.339 101 W C -1.776 174.799 176.519 0.095 0.000 1.252 101 W CA -0.844 56.578 57.345 0.127 0.000 1.304 101 W CB 0.885 30.417 29.460 0.121 0.000 1.179 101 W HN 0.548 nan 8.180 nan 0.000 0.567 102 P HA 0.119 nan 4.420 nan 0.000 0.269 102 P C -0.050 177.031 177.300 -0.366 0.000 1.231 102 P CA 0.666 63.242 63.100 -0.874 0.000 0.865 102 P CB 0.952 31.652 31.700 -1.667 0.000 1.243 103 N N -0.078 118.476 118.700 -0.245 0.000 2.177 103 N HA 0.124 4.863 4.740 -0.001 0.000 0.218 103 N C -0.264 175.240 175.510 -0.010 0.000 1.182 103 N CA 0.134 53.102 53.050 -0.136 0.000 0.882 103 N CB 0.516 38.922 38.487 -0.134 0.000 1.052 103 N HN 0.094 nan 8.380 nan 0.000 0.519 104 D N -0.224 120.192 120.400 0.027 0.000 2.419 104 D HA 0.410 5.049 4.640 -0.001 0.000 0.234 104 D C -0.528 175.808 176.300 0.060 0.000 1.014 104 D CA -0.426 53.610 54.000 0.060 0.000 0.919 104 D CB 3.004 43.855 40.800 0.086 0.000 1.366 104 D HN -0.322 nan 8.370 nan 0.000 0.490 105 V N 1.812 121.745 119.914 0.033 0.000 2.487 105 V HA 0.463 4.583 4.120 -0.001 0.000 0.298 105 V C -0.065 176.028 176.094 -0.001 0.000 1.028 105 V CA -0.684 61.623 62.300 0.012 0.000 0.860 105 V CB 1.669 33.484 31.823 -0.013 0.000 0.991 105 V HN 0.307 nan 8.190 nan 0.000 0.427 106 L N 4.445 125.658 121.223 -0.018 0.000 2.319 106 L HA 0.799 5.138 4.340 -0.001 0.000 0.267 106 L C -0.920 175.902 176.870 -0.080 0.000 1.011 106 L CA -1.091 53.726 54.840 -0.039 0.000 0.818 106 L CB 2.330 44.356 42.059 -0.055 0.000 1.316 106 L HN 0.309 nan 8.230 nan 0.000 0.432 107 V N 1.576 121.453 119.914 -0.062 0.000 2.409 107 V HA 0.309 4.428 4.120 -0.001 0.000 0.290 107 V C -0.274 175.794 176.094 -0.043 0.000 1.017 107 V CA -0.682 61.582 62.300 -0.060 0.000 0.841 107 V CB 1.229 33.029 31.823 -0.038 0.000 1.003 107 V HN 0.887 nan 8.190 nan 0.000 0.426 108 N N 4.453 123.113 118.700 -0.066 0.000 2.740 108 N HA -0.258 4.481 4.740 -0.001 0.000 0.248 108 N C 0.140 175.714 175.510 0.107 0.000 1.062 108 N CA 1.127 54.182 53.050 0.008 0.000 0.704 108 N CB -1.188 37.319 38.487 0.033 0.000 0.968 108 N HN 0.959 nan 8.380 nan 0.000 0.547 109 Y N -3.062 117.207 120.300 -0.051 0.000 4.798 109 Y HA -0.316 4.234 4.550 -0.001 0.000 0.237 109 Y C 0.565 176.467 175.900 0.003 0.000 1.017 109 Y CA 1.387 59.458 58.100 -0.050 0.000 2.010 109 Y CB -1.316 37.093 38.460 -0.085 0.000 1.582 109 Y HN 0.246 nan 8.280 nan 0.000 0.621 110 K N 0.787 121.242 120.400 0.093 0.000 2.206 110 K HA 0.731 5.051 4.320 -0.001 0.000 0.264 110 K C 0.273 176.896 176.600 0.039 0.000 0.967 110 K CA -0.013 56.317 56.287 0.071 0.000 0.844 110 K CB 1.413 33.940 32.500 0.044 0.000 1.099 110 K HN 0.171 nan 8.250 nan 0.000 0.441 111 A N 3.660 126.509 122.820 0.048 0.000 2.524 111 A HA 0.062 4.381 4.320 -0.001 0.000 0.250 111 A C 0.650 178.223 177.584 -0.018 0.000 1.078 111 A CA 0.253 52.303 52.037 0.023 0.000 0.761 111 A CB -0.189 18.830 19.000 0.031 0.000 1.012 111 A HN 0.985 nan 8.150 nan 0.000 0.500 112 I N 0.802 121.347 120.570 -0.041 0.000 4.471 112 I HA 0.465 4.634 4.170 -0.001 0.000 0.326 112 I C 0.610 176.657 176.117 -0.117 0.000 1.300 112 I CA 0.771 62.025 61.300 -0.076 0.000 1.237 112 I CB 0.359 38.314 38.000 -0.074 0.000 1.195 112 I HN 0.728 nan 8.210 nan 0.000 0.427 113 A N -0.275 122.484 122.820 -0.102 0.000 2.606 113 A HA 0.763 5.082 4.320 -0.001 0.000 0.293 113 A C -0.804 176.731 177.584 -0.082 0.000 1.082 113 A CA -0.140 51.817 52.037 -0.134 0.000 0.685 113 A CB 1.189 20.122 19.000 -0.112 0.000 1.284 113 A HN 0.169 nan 8.150 nan 0.000 0.408 114 G N -0.492 108.252 108.800 -0.094 0.000 2.620 114 G HA2 0.649 4.608 3.960 -0.001 0.000 0.301 114 G HA3 0.649 4.608 3.960 -0.001 0.000 0.301 114 G C -1.477 173.620 174.900 0.329 0.000 1.347 114 G CA -0.523 44.666 45.100 0.148 0.000 0.971 114 G HN 1.159 nan 8.290 nan 0.000 0.488 115 V N 1.121 121.193 119.914 0.264 0.000 2.823 115 V HA 0.799 4.918 4.120 -0.001 0.000 0.312 115 V C -0.822 175.295 176.094 0.039 0.000 1.072 115 V CA -0.837 61.554 62.300 0.152 0.000 0.937 115 V CB 1.860 33.686 31.823 0.005 0.000 1.013 115 V HN 0.816 nan 8.190 nan 0.000 0.430 116 L N 3.870 125.057 121.223 -0.060 0.000 2.472 116 L HA 0.833 5.172 4.340 -0.001 0.000 0.260 116 L C -1.345 175.431 176.870 -0.156 0.000 0.963 116 L CA -0.192 54.543 54.840 -0.176 0.000 0.829 116 L CB 2.309 44.145 42.059 -0.372 0.000 1.348 116 L HN 0.424 nan 8.230 nan 0.000 0.408 117 V N 3.836 123.663 119.914 -0.143 0.000 2.588 117 V HA 0.671 4.790 4.120 -0.001 0.000 0.304 117 V C -0.489 175.552 176.094 -0.088 0.000 1.042 117 V CA -0.503 61.728 62.300 -0.114 0.000 0.877 117 V CB 1.810 33.564 31.823 -0.114 0.000 0.996 117 V HN 0.859 nan 8.190 nan 0.000 0.425 118 E N 1.748 121.905 120.200 -0.073 0.000 2.410 118 E HA 0.793 5.143 4.350 -0.001 0.000 0.269 118 E C -0.394 176.184 176.600 -0.036 0.000 0.937 118 E CA -0.865 55.505 56.400 -0.050 0.000 0.793 118 E CB 2.803 32.476 29.700 -0.046 0.000 1.314 118 E HN 0.817 nan 8.360 nan 0.000 0.447 119 G N 0.524 109.309 108.800 -0.024 0.000 2.563 119 G HA2 0.582 4.541 3.960 -0.001 0.000 0.302 119 G HA3 0.582 4.541 3.960 -0.001 0.000 0.302 119 G C -1.434 173.457 174.900 -0.014 0.000 1.301 119 G CA -0.495 44.596 45.100 -0.015 0.000 0.965 119 G HN 0.208 nan 8.290 nan 0.000 0.480 120 K N 0.583 120.978 120.400 -0.009 0.000 2.695 120 K HA 0.582 4.901 4.320 -0.001 0.000 0.255 120 K C 0.521 177.124 176.600 0.005 0.000 1.016 120 K CA 0.744 57.026 56.287 -0.007 0.000 0.928 120 K CB 0.807 33.297 32.500 -0.017 0.000 1.235 120 K HN 1.931 nan 8.250 nan 0.000 0.467 121 G N 3.225 112.031 108.800 0.010 0.000 2.550 121 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.277 121 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.277 121 G C 0.093 175.007 174.900 0.025 0.000 1.190 121 G CA 0.257 45.369 45.100 0.020 0.000 0.971 121 G HN 0.611 nan 8.290 nan 0.000 0.559 122 D N 1.274 121.694 120.400 0.035 0.000 2.328 122 D HA 0.098 4.738 4.640 -0.001 0.000 0.221 122 D C 1.100 177.424 176.300 0.040 0.000 1.072 122 D CA 0.546 54.570 54.000 0.041 0.000 0.850 122 D CB 0.194 41.023 40.800 0.049 0.000 0.922 122 D HN 0.476 nan 8.370 nan 0.000 0.516 123 K N 1.157 121.573 120.400 0.027 0.000 2.143 123 K HA 0.381 4.700 4.320 -0.001 0.000 0.272 123 K C -0.575 176.026 176.600 0.002 0.000 1.001 123 K CA -0.375 55.919 56.287 0.011 0.000 0.915 123 K CB 1.161 33.657 32.500 -0.008 0.000 1.047 123 K HN -0.156 nan 8.250 nan 0.000 0.458 124 I N 4.085 124.652 120.570 -0.005 0.000 2.433 124 I HA 0.230 4.399 4.170 -0.001 0.000 0.292 124 I C -0.876 175.212 176.117 -0.048 0.000 1.001 124 I CA -1.250 60.039 61.300 -0.018 0.000 1.119 124 I CB 2.106 40.105 38.000 -0.002 0.000 1.289 124 I HN 0.318 nan 8.210 nan 0.000 0.438 125 V N 6.890 126.772 119.914 -0.054 0.000 2.357 125 V HA 0.276 4.395 4.120 -0.001 0.000 0.284 125 V C -0.313 175.735 176.094 -0.077 0.000 1.018 125 V CA -0.637 61.626 62.300 -0.062 0.000 0.841 125 V CB 1.664 33.457 31.823 -0.050 0.000 0.991 125 V HN 0.400 nan 8.190 nan 0.000 0.437 126 L N 5.785 126.956 121.223 -0.087 0.000 2.255 126 L HA 0.816 5.155 4.340 -0.001 0.000 0.289 126 L C 0.520 177.356 176.870 -0.057 0.000 1.046 126 L CA 0.332 55.116 54.840 -0.093 0.000 0.816 126 L CB 0.728 42.713 42.059 -0.123 0.000 1.197 126 L HN 0.641 nan 8.230 nan 0.000 0.427 127 G N 6.115 114.884 108.800 -0.052 0.000 2.371 127 G HA2 0.674 4.633 3.960 -0.001 0.000 0.326 127 G HA3 0.674 4.633 3.960 -0.001 0.000 0.326 127 G C -0.963 174.000 174.900 0.105 0.000 1.127 127 G CA -0.485 44.618 45.100 0.005 0.000 0.885 127 G HN 0.615 nan 8.290 nan 0.000 0.477 128 I N 0.885 121.575 120.570 0.199 0.000 2.619 128 I HA 0.534 4.703 4.170 -0.001 0.000 0.292 128 I C 0.160 176.455 176.117 0.296 0.000 1.100 128 I CA -0.909 60.526 61.300 0.225 0.000 1.043 128 I CB 2.814 40.854 38.000 0.067 0.000 1.239 128 I HN 0.614 nan 8.210 nan 0.000 0.420 129 G N 5.855 114.749 108.800 0.158 0.000 2.644 129 G HA2 0.647 4.606 3.960 -0.001 0.000 0.300 129 G HA3 0.647 4.606 3.960 -0.001 0.000 0.300 129 G C -1.794 172.934 174.900 -0.287 0.000 1.395 129 G CA -0.346 44.719 45.100 -0.059 0.000 0.964 129 G HN 0.361 nan 8.290 nan 0.000 0.511 130 L N 2.162 123.116 121.223 -0.448 0.000 2.381 130 L HA 0.547 4.886 4.340 -0.001 0.000 0.274 130 L C -0.939 175.615 176.870 -0.526 0.000 0.988 130 L CA -1.104 53.496 54.840 -0.401 0.000 0.824 130 L CB 1.753 43.623 42.059 -0.315 0.000 1.263 130 L HN 0.345 nan 8.230 nan 0.000 0.410 131 N N 4.107 122.610 118.700 -0.330 0.000 2.420 131 N HA 0.227 4.966 4.740 -0.001 0.000 0.262 131 N C 0.409 175.774 175.510 -0.241 0.000 1.144 131 N CA -0.057 52.842 53.050 -0.252 0.000 0.952 131 N CB 1.813 40.228 38.487 -0.119 0.000 1.081 131 N HN 0.554 nan 8.380 nan 0.000 0.480 132 V N 2.394 122.152 119.914 -0.260 0.000 2.988 132 V HA 0.104 4.223 4.120 -0.001 0.000 0.223 132 V C 1.228 177.240 176.094 -0.136 0.000 1.144 132 V CA 0.492 62.660 62.300 -0.220 0.000 1.242 132 V CB 0.026 31.693 31.823 -0.259 0.000 1.073 132 V HN 0.570 nan 8.190 nan 0.000 0.508 133 N N 0.907 119.543 118.700 -0.107 0.000 2.184 133 N HA 0.094 4.833 4.740 -0.001 0.000 0.206 133 N C 0.135 175.634 175.510 -0.017 0.000 1.151 133 N CA -0.081 52.938 53.050 -0.052 0.000 0.878 133 N CB 0.093 38.556 38.487 -0.040 0.000 1.014 133 N HN 0.637 nan 8.380 nan 0.000 0.512 134 N N 1.305 120.003 118.700 -0.004 0.000 2.444 134 N HA 0.026 4.765 4.740 -0.001 0.000 0.255 134 N C -0.091 175.444 175.510 0.042 0.000 1.255 134 N CA 0.183 53.267 53.050 0.057 0.000 0.933 134 N CB 1.307 39.890 38.487 0.160 0.000 1.143 134 N HN -0.115 nan 8.380 nan 0.000 0.453 135 K N 0.062 120.491 120.400 0.048 0.000 2.326 135 K HA 0.242 4.561 4.320 -0.001 0.000 0.275 135 K C -0.011 176.611 176.600 0.037 0.000 1.018 135 K CA -0.595 55.711 56.287 0.032 0.000 0.962 135 K CB 0.965 33.481 32.500 0.027 0.000 0.953 135 K HN 0.569 nan 8.250 nan 0.000 0.475 136 V N -0.126 119.801 119.914 0.022 0.000 2.960 136 V HA 0.533 4.652 4.120 -0.001 0.000 0.315 136 V C -2.518 173.585 176.094 0.014 0.000 1.087 136 V CA -2.401 59.910 62.300 0.019 0.000 0.982 136 V CB 1.110 32.938 31.823 0.007 0.000 1.039 136 V HN 0.600 nan 8.190 nan 0.000 0.437 137 P HA 0.241 nan 4.420 nan 0.000 0.269 137 P C -0.416 176.894 177.300 0.015 0.000 1.215 137 P CA -0.217 62.892 63.100 0.014 0.000 0.780 137 P CB 0.164 31.872 31.700 0.015 0.000 0.898 138 N N 0.960 119.669 118.700 0.016 0.000 2.407 138 N HA 0.131 4.871 4.740 -0.001 0.000 0.250 138 N C 1.506 177.030 175.510 0.023 0.000 1.236 138 N CA 1.530 54.590 53.050 0.018 0.000 0.879 138 N CB 0.188 38.684 38.487 0.017 0.000 1.088 138 N HN 0.795 nan 8.380 nan 0.000 0.450 139 G N -0.566 108.249 108.800 0.025 0.000 2.268 139 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.240 139 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.240 139 G C 0.213 175.135 174.900 0.037 0.000 1.010 139 G CA 0.372 45.492 45.100 0.034 0.000 0.618 139 G HN 0.932 nan 8.290 nan 0.000 0.516 140 A N -1.010 121.825 122.820 0.025 0.000 2.247 140 A HA 0.958 5.277 4.320 -0.001 0.000 0.313 140 A C 0.353 177.942 177.584 0.007 0.000 1.109 140 A CA 0.928 52.975 52.037 0.017 0.000 0.890 140 A CB 1.502 20.506 19.000 0.006 0.000 1.239 140 A HN 1.337 nan 8.150 nan 0.000 0.506 141 T N -1.617 112.933 114.554 -0.007 0.000 2.681 141 T HA 0.706 5.055 4.350 -0.001 0.000 0.296 141 T C -0.725 173.953 174.700 -0.036 0.000 1.157 141 T CA 0.257 62.348 62.100 -0.015 0.000 1.025 141 T CB 1.201 70.062 68.868 -0.011 0.000 1.441 141 T HN 1.921 nan 8.240 nan 0.000 0.504 142 S N 0.089 115.763 115.700 -0.043 0.000 2.625 142 S HA 0.444 4.913 4.470 -0.001 0.000 0.271 142 S C 1.076 175.632 174.600 -0.074 0.000 1.161 142 S CA -0.865 57.293 58.200 -0.070 0.000 0.820 142 S CB 1.030 64.192 63.200 -0.062 0.000 1.137 142 S HN 0.717 nan 8.310 nan 0.000 0.470 143 M N 1.127 120.662 119.600 -0.110 0.000 2.159 143 M HA -0.059 4.420 4.480 -0.001 0.000 0.263 143 M C 2.272 178.534 176.300 -0.063 0.000 1.063 143 M CA 1.706 56.941 55.300 -0.109 0.000 1.110 143 M CB -0.548 31.934 32.600 -0.197 0.000 1.374 143 M HN 0.866 nan 8.290 nan 0.000 0.411 144 K N 1.190 121.553 120.400 -0.061 0.000 2.026 144 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 144 K C 1.769 178.359 176.600 -0.018 0.000 1.048 144 K CA 1.257 57.524 56.287 -0.032 0.000 0.929 144 K CB -0.098 32.383 32.500 -0.032 0.000 0.713 144 K HN 0.301 nan 8.250 nan 0.000 0.439 145 L N 0.845 122.055 121.223 -0.021 0.000 2.093 145 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 145 L C 2.389 179.255 176.870 -0.008 0.000 1.085 145 L CA 0.875 55.708 54.840 -0.011 0.000 0.755 145 L CB -0.311 41.741 42.059 -0.011 0.000 0.904 145 L HN 0.198 nan 8.230 nan 0.000 0.435 146 E N 0.196 120.389 120.200 -0.012 0.000 2.152 146 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 146 E C 2.183 178.786 176.600 0.005 0.000 0.983 146 E CA 1.071 57.467 56.400 -0.005 0.000 0.818 146 E CB 0.055 29.748 29.700 -0.012 0.000 0.758 146 E HN 0.509 nan 8.360 nan 0.000 0.467 147 L N -0.901 120.327 121.223 0.008 0.000 2.556 147 L HA 0.233 4.572 4.340 -0.001 0.000 0.226 147 L C 1.176 178.055 176.870 0.015 0.000 1.089 147 L CA 0.317 55.170 54.840 0.020 0.000 0.864 147 L CB 0.080 42.163 42.059 0.040 0.000 1.067 147 L HN 0.129 nan 8.230 nan 0.000 0.477 148 G N 1.027 109.832 108.800 0.008 0.000 2.273 148 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.280 148 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.280 148 G C 0.093 174.998 174.900 0.008 0.000 1.047 148 G CA 0.631 45.735 45.100 0.006 0.000 0.869 148 G HN 0.380 nan 8.290 nan 0.000 0.502 149 S N -1.554 114.152 115.700 0.010 0.000 2.558 149 S HA 0.492 4.961 4.470 -0.001 0.000 0.277 149 S C -0.458 174.148 174.600 0.011 0.000 1.143 149 S CA 0.014 58.222 58.200 0.013 0.000 0.865 149 S CB 1.504 64.717 63.200 0.020 0.000 1.102 149 S HN 0.748 nan 8.310 nan 0.000 0.454 150 E N 1.486 121.691 120.200 0.008 0.000 2.413 150 E HA 0.402 4.751 4.350 -0.001 0.000 0.263 150 E C -0.984 175.625 176.600 0.014 0.000 1.015 150 E CA 0.044 56.446 56.400 0.003 0.000 0.916 150 E CB 0.693 30.395 29.700 0.003 0.000 0.947 150 E HN 0.415 nan 8.360 nan 0.000 0.440 151 V N 6.633 126.546 119.914 -0.001 0.000 2.448 151 V HA 0.318 4.437 4.120 -0.001 0.000 0.295 151 V C -2.227 173.873 176.094 0.010 0.000 1.025 151 V CA -2.080 60.233 62.300 0.021 0.000 0.859 151 V CB 1.628 33.423 31.823 -0.046 0.000 0.988 151 V HN 0.772 nan 8.190 nan 0.000 0.431 152 P HA 0.024 nan 4.420 nan 0.000 0.260 152 P C 0.675 177.987 177.300 0.019 0.000 1.207 152 P CA 0.004 63.129 63.100 0.041 0.000 0.780 152 P CB 0.542 32.286 31.700 0.073 0.000 0.789 153 L N 5.387 126.597 121.223 -0.022 0.000 2.042 153 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 153 L C 1.793 178.665 176.870 0.003 0.000 1.076 153 L CA 1.853 56.664 54.840 -0.048 0.000 0.749 153 L CB -1.195 40.824 42.059 -0.066 0.000 0.893 153 L HN 0.284 nan 8.230 nan 0.000 0.432 154 L N -0.851 120.378 121.223 0.009 0.000 2.131 154 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 154 L C 2.721 179.677 176.870 0.143 0.000 1.092 154 L CA 2.040 56.908 54.840 0.047 0.000 0.759 154 L CB -0.886 41.164 42.059 -0.014 0.000 0.903 154 L HN 0.575 nan 8.230 nan 0.000 0.435 155 S N -1.989 113.791 115.700 0.134 0.000 2.383 155 S HA -0.138 4.331 4.470 -0.001 0.000 0.227 155 S C 1.897 176.656 174.600 0.266 0.000 1.026 155 S CA 1.280 59.604 58.200 0.207 0.000 0.981 155 S CB -1.120 62.235 63.200 0.258 0.000 0.818 155 S HN 0.249 nan 8.310 nan 0.000 0.472 156 V N 1.112 121.106 119.914 0.135 0.000 2.358 156 V HA -0.053 4.066 4.120 -0.001 0.000 0.246 156 V C 2.114 178.228 176.094 0.033 0.000 1.047 156 V CA 1.890 64.162 62.300 -0.048 0.000 1.035 156 V CB -1.113 30.541 31.823 -0.282 0.000 0.658 156 V HN 0.541 nan 8.190 nan 0.000 0.452 157 F N 1.450 121.368 119.950 -0.054 0.000 2.069 157 F HA -0.208 4.317 4.527 -0.002 0.000 0.298 157 F C 2.632 178.431 175.800 -0.002 0.000 1.113 157 F CA 1.883 59.860 58.000 -0.038 0.000 1.214 157 F CB -0.270 38.710 39.000 -0.033 0.000 0.978 157 F HN -0.055 nan 8.300 nan 0.000 0.474 158 R N -0.353 120.248 120.500 0.168 0.000 2.083 158 R HA -0.191 4.148 4.340 -0.001 0.000 0.237 158 R C 2.629 178.914 176.300 -0.025 0.000 1.137 158 R CA 1.605 57.744 56.100 0.066 0.000 0.951 158 R CB -0.977 29.404 30.300 0.136 0.000 0.851 158 R HN 0.368 nan 8.270 nan 0.000 0.434 159 S N 0.850 116.575 115.700 0.042 0.000 2.356 159 S HA -0.136 4.333 4.470 -0.001 0.000 0.223 159 S C 1.919 176.502 174.600 -0.027 0.000 1.032 159 S CA 1.115 59.346 58.200 0.053 0.000 1.005 159 S CB -0.176 63.148 63.200 0.207 0.000 0.867 159 S HN 0.231 nan 8.310 nan 0.000 0.449 160 L N 1.650 122.818 121.223 -0.091 0.000 2.017 160 L HA 0.035 4.374 4.340 -0.001 0.000 0.208 160 L C 2.088 178.845 176.870 -0.190 0.000 1.073 160 L CA 1.625 56.382 54.840 -0.138 0.000 0.745 160 L CB -0.701 41.254 42.059 -0.174 0.000 0.894 160 L HN 0.321 nan 8.230 nan 0.000 0.432 161 I N -0.644 119.732 120.570 -0.324 0.000 2.226 161 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 161 I C 2.374 178.401 176.117 -0.149 0.000 1.100 161 I CA 1.577 62.689 61.300 -0.313 0.000 1.374 161 I CB -1.862 35.838 38.000 -0.501 0.000 1.057 161 I HN 0.286 nan 8.210 nan 0.000 0.413 162 T N 1.506 115.996 114.554 -0.107 0.000 2.708 162 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 162 T C 1.760 176.445 174.700 -0.025 0.000 1.037 162 T CA 1.414 63.487 62.100 -0.044 0.000 1.146 162 T CB -0.197 68.657 68.868 -0.022 0.000 0.865 162 T HN 0.288 nan 8.240 nan 0.000 0.435 163 N N 1.196 119.878 118.700 -0.030 0.000 2.142 163 N HA 0.040 4.779 4.740 -0.001 0.000 0.186 163 N C 1.932 177.440 175.510 -0.003 0.000 1.023 163 N CA 0.828 53.872 53.050 -0.010 0.000 0.852 163 N CB -0.479 38.002 38.487 -0.009 0.000 0.998 163 N HN 0.344 nan 8.380 nan 0.000 0.424 164 L N 0.627 121.832 121.223 -0.030 0.000 2.046 164 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 164 L C 2.069 178.960 176.870 0.036 0.000 1.077 164 L CA 1.199 56.028 54.840 -0.019 0.000 0.747 164 L CB -0.435 41.578 42.059 -0.076 0.000 0.896 164 L HN 0.091 nan 8.230 nan 0.000 0.432 165 D N 0.024 120.439 120.400 0.024 0.000 2.117 165 D HA -0.230 4.410 4.640 -0.001 0.000 0.197 165 D C 2.337 178.705 176.300 0.113 0.000 0.987 165 D CA 1.178 55.226 54.000 0.081 0.000 0.829 165 D CB 0.090 40.916 40.800 0.043 0.000 0.961 165 D HN 0.034 nan 8.370 nan 0.000 0.460 166 R N -0.295 120.246 120.500 0.068 0.000 2.073 166 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 166 R C 2.447 178.798 176.300 0.084 0.000 1.134 166 R CA 1.089 57.227 56.100 0.063 0.000 0.952 166 R CB -0.320 30.003 30.300 0.038 0.000 0.850 166 R HN 0.262 nan 8.270 nan 0.000 0.433 167 L N -0.493 120.786 121.223 0.092 0.000 2.046 167 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 167 L C 2.430 179.412 176.870 0.187 0.000 1.077 167 L CA 1.301 56.209 54.840 0.114 0.000 0.747 167 L CB -0.618 41.492 42.059 0.086 0.000 0.896 167 L HN 0.274 nan 8.230 nan 0.000 0.432 168 Y N 0.380 120.716 120.300 0.059 0.000 2.200 168 Y HA -0.234 4.315 4.550 -0.002 0.000 0.290 168 Y C 2.282 178.274 175.900 0.153 0.000 1.137 168 Y CA 1.319 59.480 58.100 0.102 0.000 1.163 168 Y CB -0.181 38.305 38.460 0.044 0.000 0.988 168 Y HN -0.041 nan 8.280 nan 0.000 0.518 169 L N 0.539 121.796 121.223 0.056 0.000 2.083 169 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 169 L C 2.205 179.045 176.870 -0.050 0.000 1.083 169 L CA 2.104 56.917 54.840 -0.046 0.000 0.752 169 L CB -1.162 40.911 42.059 0.024 0.000 0.899 169 L HN 0.292 nan 8.230 nan 0.000 0.433 170 N N -1.014 117.697 118.700 0.018 0.000 2.270 170 N HA -0.227 4.512 4.740 -0.001 0.000 0.181 170 N C 1.816 177.336 175.510 0.017 0.000 1.016 170 N CA 0.737 53.796 53.050 0.016 0.000 0.870 170 N CB -0.215 38.299 38.487 0.044 0.000 0.979 170 N HN 0.254 nan 8.380 nan 0.000 0.431 171 F N 1.081 120.979 119.950 -0.087 0.000 2.126 171 F HA -0.038 4.488 4.527 -0.002 0.000 0.299 171 F C 1.672 177.390 175.800 -0.136 0.000 1.096 171 F CA 1.208 59.160 58.000 -0.080 0.000 1.255 171 F CB -0.274 38.706 39.000 -0.033 0.000 0.997 171 F HN 0.054 nan 8.300 nan 0.000 0.479 172 L N -0.215 120.849 121.223 -0.264 0.000 2.191 172 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 172 L C 2.186 178.895 176.870 -0.267 0.000 1.103 172 L CA 1.436 56.078 54.840 -0.330 0.000 0.769 172 L CB -0.529 41.351 42.059 -0.300 0.000 0.908 172 L HN 0.163 nan 8.230 nan 0.000 0.438 173 K N -0.695 119.583 120.400 -0.203 0.000 2.240 173 K HA 0.118 4.437 4.320 -0.001 0.000 0.202 173 K C 0.368 176.876 176.600 -0.154 0.000 1.053 173 K CA 0.357 56.556 56.287 -0.148 0.000 0.973 173 K CB 0.367 32.811 32.500 -0.093 0.000 0.924 173 K HN 0.151 nan 8.250 nan 0.000 0.477 174 N N 2.081 120.694 118.700 -0.144 0.000 2.918 174 N HA 0.127 4.866 4.740 -0.001 0.000 0.270 174 N C -2.343 173.084 175.510 -0.138 0.000 1.536 174 N CA -1.048 51.932 53.050 -0.116 0.000 0.877 174 N CB 1.321 39.775 38.487 -0.056 0.000 1.190 174 N HN 0.049 nan 8.380 nan 0.000 0.492 175 P HA -0.080 nan 4.420 nan 0.000 0.228 175 P C 1.121 178.394 177.300 -0.046 0.000 1.151 175 P CA 0.826 63.689 63.100 -0.395 0.000 0.770 175 P CB 0.415 31.696 31.700 -0.699 0.000 0.786 176 M N -0.733 118.839 119.600 -0.047 0.000 2.476 176 M HA 0.003 4.482 4.480 -0.001 0.000 0.262 176 M C 1.188 177.502 176.300 0.022 0.000 1.111 176 M CA 0.929 56.223 55.300 -0.010 0.000 1.127 176 M CB -1.353 31.221 32.600 -0.043 0.000 1.376 176 M HN -0.126 nan 8.290 nan 0.000 0.465 177 D N 1.043 121.462 120.400 0.030 0.000 2.123 177 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 177 D C 1.840 178.175 176.300 0.058 0.000 0.992 177 D CA 0.965 54.987 54.000 0.038 0.000 0.833 177 D CB -0.243 40.580 40.800 0.039 0.000 0.954 177 D HN 0.247 nan 8.370 nan 0.000 0.455 178 I N 0.506 121.149 120.570 0.121 0.000 2.335 178 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 178 I C 1.915 178.039 176.117 0.012 0.000 1.129 178 I CA 1.038 62.404 61.300 0.108 0.000 1.402 178 I CB -0.142 37.979 38.000 0.200 0.000 1.069 178 I HN 0.009 nan 8.210 nan 0.000 0.424 179 L N 0.290 121.505 121.223 -0.014 0.000 2.083 179 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 179 L C 2.190 179.005 176.870 -0.091 0.000 1.083 179 L CA 1.207 55.975 54.840 -0.120 0.000 0.752 179 L CB -0.978 41.036 42.059 -0.076 0.000 0.899 179 L HN 0.335 nan 8.230 nan 0.000 0.433 180 N N 0.224 118.901 118.700 -0.038 0.000 2.188 180 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 180 N C 1.969 177.465 175.510 -0.024 0.000 1.018 180 N CA 1.144 54.178 53.050 -0.027 0.000 0.858 180 N CB -0.218 38.262 38.487 -0.011 0.000 0.989 180 N HN 0.338 nan 8.380 nan 0.000 0.426 181 L N 0.517 121.731 121.223 -0.015 0.000 2.093 181 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 181 L C 2.267 179.126 176.870 -0.017 0.000 1.085 181 L CA 0.642 55.478 54.840 -0.006 0.000 0.755 181 L CB -0.409 41.658 42.059 0.013 0.000 0.904 181 L HN -0.052 nan 8.230 nan 0.000 0.435 182 V N -0.020 119.862 119.914 -0.052 0.000 2.261 182 V HA -0.310 3.809 4.120 -0.001 0.000 0.246 182 V C 2.683 178.751 176.094 -0.043 0.000 1.047 182 V CA 1.968 64.226 62.300 -0.070 0.000 1.015 182 V CB -0.646 31.024 31.823 -0.253 0.000 0.642 182 V HN 0.458 nan 8.190 nan 0.000 0.446 183 R N 0.252 120.716 120.500 -0.061 0.000 2.103 183 R HA -0.215 4.124 4.340 -0.001 0.000 0.242 183 R C 1.840 178.133 176.300 -0.012 0.000 1.142 183 R CA 2.214 58.294 56.100 -0.034 0.000 0.960 183 R CB -0.372 29.905 30.300 -0.038 0.000 0.858 183 R HN 0.533 nan 8.270 nan 0.000 0.439 184 D N -0.314 120.079 120.400 -0.012 0.000 2.363 184 D HA -0.053 4.586 4.640 -0.001 0.000 0.220 184 D C 0.400 176.700 176.300 -0.001 0.000 0.994 184 D CA 0.673 54.670 54.000 -0.005 0.000 0.890 184 D CB 0.041 40.838 40.800 -0.005 0.000 0.906 184 D HN 0.301 nan 8.370 nan 0.000 0.530 185 N N 0.188 118.890 118.700 0.003 0.000 2.197 185 N HA 0.103 4.842 4.740 -0.001 0.000 0.228 185 N C 0.281 175.802 175.510 0.017 0.000 1.212 185 N CA -0.010 53.044 53.050 0.006 0.000 0.883 185 N CB 1.150 39.642 38.487 0.008 0.000 1.107 185 N HN 0.321 nan 8.380 nan 0.000 0.519 186 M N -1.041 118.578 119.600 0.031 0.000 2.654 186 M HA 0.549 5.028 4.480 -0.001 0.000 0.310 186 M C -0.569 175.766 176.300 0.057 0.000 1.211 186 M CA -0.630 54.711 55.300 0.069 0.000 0.947 186 M CB 1.458 34.127 32.600 0.116 0.000 1.647 186 M HN -0.267 nan 8.290 nan 0.000 0.481 187 I N 3.065 123.693 120.570 0.096 0.000 2.363 187 I HA 0.290 4.459 4.170 -0.001 0.000 0.292 187 I C -0.687 175.522 176.117 0.153 0.000 1.075 187 I CA -0.095 61.249 61.300 0.074 0.000 1.333 187 I CB 0.083 38.096 38.000 0.023 0.000 1.415 187 I HN 0.585 nan 8.210 nan 0.000 0.502 188 L N 4.393 125.672 121.223 0.093 0.000 2.277 188 L HA 0.660 5.000 4.340 -0.001 0.000 0.254 188 L C 1.030 177.947 176.870 0.079 0.000 1.044 188 L CA -0.775 54.119 54.840 0.091 0.000 0.842 188 L CB 1.785 43.872 42.059 0.047 0.000 1.422 188 L HN 0.732 nan 8.230 nan 0.000 0.422 189 G N 0.604 109.446 108.800 0.070 0.000 2.148 189 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.254 189 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.254 189 G C -0.261 174.684 174.900 0.075 0.000 0.981 189 G CA 0.277 45.412 45.100 0.059 0.000 0.670 189 G HN 0.710 nan 8.290 nan 0.000 0.528 190 V N -3.594 116.390 119.914 0.116 0.000 3.046 190 V HA 0.855 4.974 4.120 -0.001 0.000 0.316 190 V C 0.524 176.713 176.094 0.159 0.000 1.104 190 V CA -1.496 60.885 62.300 0.136 0.000 1.006 190 V CB 1.761 33.686 31.823 0.170 0.000 1.058 190 V HN 0.427 nan 8.190 nan 0.000 0.440 191 R N 1.003 121.585 120.500 0.137 0.000 2.438 191 R HA 0.681 5.020 4.340 -0.001 0.000 0.287 191 R C -0.587 175.797 176.300 0.141 0.000 1.077 191 R CA 0.060 56.226 56.100 0.111 0.000 1.034 191 R CB 1.280 31.623 30.300 0.072 0.000 0.993 191 R HN 1.090 nan 8.270 nan 0.000 0.459 192 V N 0.103 120.052 119.914 0.058 0.000 3.130 192 V HA 0.619 4.738 4.120 -0.001 0.000 0.310 192 V C -1.289 174.743 176.094 -0.103 0.000 1.158 192 V CA -1.079 61.205 62.300 -0.026 0.000 1.029 192 V CB 2.036 33.800 31.823 -0.100 0.000 1.057 192 V HN 0.785 nan 8.190 nan 0.000 0.436 193 K N 2.390 122.700 120.400 -0.151 0.000 2.426 193 K HA 0.618 4.937 4.320 -0.001 0.000 0.254 193 K C -1.478 174.962 176.600 -0.267 0.000 0.936 193 K CA -0.837 55.328 56.287 -0.204 0.000 0.801 193 K CB 1.782 34.213 32.500 -0.114 0.000 1.139 193 K HN 0.731 nan 8.250 nan 0.000 0.424 194 I N 6.315 126.608 120.570 -0.462 0.000 2.312 194 I HA 0.182 4.351 4.170 -0.001 0.000 0.291 194 I C 0.384 176.369 176.117 -0.220 0.000 1.031 194 I CA -0.436 60.633 61.300 -0.384 0.000 1.293 194 I CB 0.524 38.128 38.000 -0.661 0.000 1.403 194 I HN 0.597 nan 8.210 nan 0.000 0.484 195 L N 5.343 126.504 121.223 -0.103 0.000 2.456 195 L HA 0.731 5.070 4.340 -0.001 0.000 0.257 195 L C 1.058 177.923 176.870 -0.008 0.000 1.162 195 L CA -0.123 54.689 54.840 -0.046 0.000 0.808 195 L CB 0.660 42.702 42.059 -0.028 0.000 1.136 195 L HN 0.838 nan 8.230 nan 0.000 0.466 196 G N 1.025 109.829 108.800 0.007 0.000 2.512 196 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.210 196 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.210 196 G C -0.959 173.965 174.900 0.040 0.000 1.295 196 G CA -0.374 44.741 45.100 0.024 0.000 0.934 196 G HN 0.732 nan 8.290 nan 0.000 0.554 197 D N 0.834 121.262 120.400 0.046 0.000 2.458 197 D HA 0.523 5.162 4.640 -0.001 0.000 0.243 197 D C 1.438 177.788 176.300 0.084 0.000 1.146 197 D CA 2.082 56.113 54.000 0.052 0.000 0.877 197 D CB 0.212 41.037 40.800 0.041 0.000 1.176 197 D HN 2.123 nan 8.370 nan 0.000 0.461 198 G N 2.747 111.598 108.800 0.086 0.000 2.198 198 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 198 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 198 G C 0.447 175.484 174.900 0.228 0.000 1.025 198 G CA 0.498 45.672 45.100 0.123 0.000 0.769 198 G HN 0.722 nan 8.290 nan 0.000 0.507 199 S N -0.351 115.445 115.700 0.160 0.000 2.558 199 S HA 0.562 5.031 4.470 -0.001 0.000 0.291 199 S C 0.220 174.962 174.600 0.236 0.000 1.306 199 S CA 0.823 59.101 58.200 0.130 0.000 1.056 199 S CB -0.004 63.220 63.200 0.039 0.000 0.836 199 S HN 1.657 nan 8.310 nan 0.000 0.504 200 F N 1.010 120.968 119.950 0.013 0.000 2.711 200 F HA 0.777 5.303 4.527 -0.001 0.000 0.313 200 F C -0.894 174.912 175.800 0.010 0.000 1.141 200 F CA -1.165 56.840 58.000 0.009 0.000 0.941 200 F CB 0.982 39.985 39.000 0.006 0.000 1.349 200 F HN 0.468 nan 8.300 nan 0.000 0.464 201 E N 0.153 120.419 120.200 0.110 0.000 2.336 201 E HA 0.787 5.137 4.350 -0.001 0.000 0.267 201 E C -0.576 176.104 176.600 0.133 0.000 0.906 201 E CA -1.313 55.093 56.400 0.009 0.000 0.781 201 E CB 2.602 32.313 29.700 0.018 0.000 1.261 201 E HN 1.140 nan 8.360 nan 0.000 0.436 202 G N 0.575 109.420 108.800 0.074 0.000 2.321 202 G HA2 0.262 4.221 3.960 -0.001 0.000 0.296 202 G HA3 0.262 4.221 3.960 -0.001 0.000 0.296 202 G C -1.624 173.317 174.900 0.069 0.000 1.287 202 G CA -0.880 44.282 45.100 0.102 0.000 0.846 202 G HN 0.276 nan 8.290 nan 0.000 0.508 203 I N 1.563 122.174 120.570 0.067 0.000 2.342 203 I HA 0.496 4.665 4.170 -0.001 0.000 0.291 203 I C 1.073 177.220 176.117 0.049 0.000 1.010 203 I CA -0.627 60.709 61.300 0.060 0.000 1.308 203 I CB 0.960 38.990 38.000 0.050 0.000 1.400 203 I HN 0.714 nan 8.210 nan 0.000 0.488 204 A N 6.901 129.753 122.820 0.054 0.000 2.457 204 A HA 0.208 4.528 4.320 -0.001 0.000 0.298 204 A C 1.136 178.731 177.584 0.018 0.000 1.288 204 A CA -0.269 51.780 52.037 0.020 0.000 0.956 204 A CB -0.093 18.939 19.000 0.053 0.000 1.135 204 A HN 0.723 nan 8.150 nan 0.000 0.535 205 E N 1.087 121.283 120.200 -0.007 0.000 2.086 205 E HA 0.033 4.382 4.350 -0.001 0.000 0.190 205 E C 0.130 176.720 176.600 -0.017 0.000 0.975 205 E CA 1.046 57.444 56.400 -0.003 0.000 0.813 205 E CB 0.200 29.898 29.700 -0.003 0.000 0.768 205 E HN 0.859 nan 8.360 nan 0.000 0.457 206 D N -1.477 118.894 120.400 -0.049 0.000 2.893 206 D HA 0.180 4.820 4.640 -0.001 0.000 0.346 206 D C -1.550 174.686 176.300 -0.107 0.000 1.402 206 D CA -0.560 53.407 54.000 -0.055 0.000 0.815 206 D CB 0.364 41.148 40.800 -0.028 0.000 1.403 206 D HN -0.043 nan 8.370 nan 0.000 0.484 207 I N -0.761 119.758 120.570 -0.085 0.000 2.646 207 I HA 0.688 4.857 4.170 -0.001 0.000 0.299 207 I C -0.235 175.878 176.117 -0.007 0.000 1.036 207 I CA -0.887 60.362 61.300 -0.085 0.000 1.074 207 I CB 1.816 39.769 38.000 -0.079 0.000 1.258 207 I HN 0.301 nan 8.210 nan 0.000 0.430 208 D N 2.762 123.195 120.400 0.055 0.000 2.507 208 D HA 0.069 4.708 4.640 -0.001 0.000 0.280 208 D C 0.618 176.999 176.300 0.135 0.000 1.219 208 D CA -0.248 53.813 54.000 0.101 0.000 1.085 208 D CB 0.179 41.063 40.800 0.139 0.000 1.134 208 D HN 0.719 nan 8.370 nan 0.000 0.583 209 D N -1.254 119.248 120.400 0.170 0.000 2.371 209 D HA -0.123 4.516 4.640 -0.001 0.000 0.221 209 D C 0.815 177.124 176.300 0.015 0.000 0.986 209 D CA 0.357 54.408 54.000 0.085 0.000 0.899 209 D CB -0.397 40.436 40.800 0.055 0.000 0.902 209 D HN 0.270 nan 8.370 nan 0.000 0.530 210 F N -0.009 120.029 119.950 0.145 0.000 2.678 210 F HA 0.356 4.883 4.527 -0.001 0.000 0.305 210 F C 1.950 177.988 175.800 0.398 0.000 1.090 210 F CA 0.168 58.304 58.000 0.227 0.000 1.272 210 F CB 0.909 40.016 39.000 0.178 0.000 1.060 210 F HN 0.143 nan 8.300 nan 0.000 0.576 211 G N 1.046 110.110 108.800 0.440 0.000 2.159 211 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.256 211 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.256 211 G C 0.453 175.792 174.900 0.731 0.000 0.977 211 G CA -0.421 44.965 45.100 0.477 0.000 0.652 211 G HN 0.309 nan 8.290 nan 0.000 0.531 212 R N -0.561 120.252 120.500 0.521 0.000 2.490 212 R HA 0.485 4.824 4.340 -0.001 0.000 0.280 212 R C 0.292 176.579 176.300 -0.023 0.000 1.077 212 R CA -0.724 55.606 56.100 0.384 0.000 1.065 212 R CB 0.892 31.334 30.300 0.236 0.000 1.003 212 R HN 0.197 nan 8.270 nan 0.000 0.470 213 L N 4.327 125.259 121.223 -0.485 0.000 2.360 213 L HA 0.183 4.522 4.340 -0.001 0.000 0.276 213 L C -0.572 176.109 176.870 -0.316 0.000 1.121 213 L CA 0.192 54.553 54.840 -0.797 0.000 0.845 213 L CB 0.590 41.733 42.059 -1.527 0.000 1.143 213 L HN 0.433 nan 8.230 nan 0.000 0.452 214 I N 7.284 127.733 120.570 -0.202 0.000 2.304 214 I HA 0.288 4.457 4.170 -0.001 0.000 0.291 214 I C 0.079 176.165 176.117 -0.052 0.000 1.018 214 I CA -0.124 61.126 61.300 -0.083 0.000 1.260 214 I CB 0.581 38.551 38.000 -0.049 0.000 1.390 214 I HN 0.518 nan 8.210 nan 0.000 0.475 215 I N 6.327 126.904 120.570 0.012 0.000 2.433 215 I HA 0.401 4.570 4.170 -0.001 0.000 0.292 215 I C 0.393 176.556 176.117 0.076 0.000 1.001 215 I CA -0.785 60.559 61.300 0.074 0.000 1.119 215 I CB 2.008 40.137 38.000 0.216 0.000 1.289 215 I HN 0.472 nan 8.210 nan 0.000 0.438 216 R N 6.373 126.911 120.500 0.062 0.000 2.215 216 R HA 0.496 4.835 4.340 -0.001 0.000 0.336 216 R C -1.203 175.139 176.300 0.069 0.000 0.996 216 R CA -0.729 55.398 56.100 0.046 0.000 0.847 216 R CB 0.710 31.028 30.300 0.029 0.000 1.127 216 R HN 0.469 nan 8.270 nan 0.000 0.465 217 L N 3.173 124.436 121.223 0.067 0.000 2.466 217 L HA 0.070 4.409 4.340 -0.001 0.000 0.257 217 L C 1.314 178.214 176.870 0.050 0.000 1.189 217 L CA 0.345 55.236 54.840 0.084 0.000 0.813 217 L CB 0.782 42.879 42.059 0.062 0.000 1.118 217 L HN 0.637 nan 8.230 nan 0.000 0.471 218 D N -0.503 119.929 120.400 0.052 0.000 2.221 218 D HA -0.148 4.491 4.640 -0.001 0.000 0.204 218 D C 1.957 178.271 176.300 0.023 0.000 0.982 218 D CA 1.534 55.555 54.000 0.035 0.000 0.857 218 D CB 0.030 40.851 40.800 0.036 0.000 0.934 218 D HN 0.687 nan 8.370 nan 0.000 0.475 219 S N -1.017 114.695 115.700 0.019 0.000 2.481 219 S HA 0.123 4.592 4.470 -0.001 0.000 0.231 219 S C 1.838 176.439 174.600 0.002 0.000 0.996 219 S CA 1.081 59.286 58.200 0.008 0.000 0.942 219 S CB 0.273 63.474 63.200 0.001 0.000 0.768 219 S HN 0.343 nan 8.310 nan 0.000 0.520 220 G N 0.893 109.696 108.800 0.004 0.000 2.238 220 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 220 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 220 G C -0.105 174.789 174.900 -0.010 0.000 0.996 220 G CA 0.087 45.187 45.100 -0.000 0.000 0.632 220 G HN 0.766 nan 8.290 nan 0.000 0.503 221 E N 0.660 120.847 120.200 -0.021 0.000 2.442 221 E HA 0.363 4.712 4.350 -0.001 0.000 0.262 221 E C -0.183 176.390 176.600 -0.045 0.000 1.004 221 E CA 0.010 56.383 56.400 -0.044 0.000 0.928 221 E CB 0.645 30.302 29.700 -0.071 0.000 0.937 221 E HN 0.220 nan 8.360 nan 0.000 0.446 222 V N 5.150 125.032 119.914 -0.054 0.000 2.417 222 V HA 0.331 4.451 4.120 -0.001 0.000 0.291 222 V C -0.180 175.865 176.094 -0.083 0.000 1.024 222 V CA -0.582 61.690 62.300 -0.047 0.000 0.861 222 V CB 1.555 33.361 31.823 -0.029 0.000 0.985 222 V HN 0.645 nan 8.190 nan 0.000 0.436 223 K N 3.721 124.067 120.400 -0.089 0.000 2.259 223 K HA 0.647 4.966 4.320 -0.001 0.000 0.249 223 K C -0.969 175.614 176.600 -0.028 0.000 0.942 223 K CA -0.935 55.275 56.287 -0.128 0.000 0.816 223 K CB 2.565 34.848 32.500 -0.362 0.000 1.155 223 K HN 0.520 nan 8.250 nan 0.000 0.428 224 K N 1.850 122.238 120.400 -0.020 0.000 2.394 224 K HA 0.332 4.651 4.320 -0.001 0.000 0.260 224 K C -0.889 175.747 176.600 0.060 0.000 0.967 224 K CA -0.738 55.555 56.287 0.009 0.000 0.855 224 K CB 1.834 34.333 32.500 -0.002 0.000 1.101 224 K HN 0.187 nan 8.250 nan 0.000 0.433 225 V N 4.814 124.774 119.914 0.077 0.000 2.407 225 V HA 0.245 4.364 4.120 -0.001 0.000 0.278 225 V C 0.396 176.690 176.094 0.333 0.000 1.037 225 V CA -0.938 61.474 62.300 0.188 0.000 0.900 225 V CB 0.863 32.792 31.823 0.177 0.000 0.983 225 V HN 0.631 nan 8.190 nan 0.000 0.459 226 I N 5.148 125.899 120.570 0.301 0.000 2.575 226 I HA 0.218 4.387 4.170 -0.001 0.000 0.285 226 I C 0.118 176.474 176.117 0.398 0.000 1.085 226 I CA -0.216 61.239 61.300 0.258 0.000 1.403 226 I CB 0.687 38.717 38.000 0.051 0.000 1.409 226 I HN 0.728 nan 8.210 nan 0.000 0.557 227 Y N 2.625 123.141 120.300 0.359 0.000 2.320 227 Y HA 0.733 5.282 4.550 -0.001 0.000 0.324 227 Y C 0.844 176.701 175.900 -0.071 0.000 1.190 227 Y CA -0.227 57.846 58.100 -0.045 0.000 1.215 227 Y CB 1.160 39.406 38.460 -0.356 0.000 1.221 227 Y HN 0.814 nan 8.280 nan 0.000 0.486 228 G N 1.986 110.787 108.800 0.001 0.000 4.020 228 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.195 228 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.195 228 G C -0.459 174.423 174.900 -0.029 0.000 1.819 228 G CA 0.094 45.178 45.100 -0.027 0.000 1.109 228 G HN 0.644 nan 8.290 nan 0.000 0.385 229 D N 0.951 121.346 120.400 -0.008 0.000 2.980 229 D HA 0.537 5.176 4.640 -0.001 0.000 0.333 229 D C -0.422 175.893 176.300 0.025 0.000 1.356 229 D CA -0.041 53.959 54.000 -0.000 0.000 0.847 229 D CB 0.891 41.691 40.800 -0.001 0.000 1.122 229 D HN 0.268 nan 8.370 nan 0.000 0.475 230 V N 0.289 120.221 119.914 0.029 0.000 2.604 230 V HA 0.560 4.679 4.120 -0.001 0.000 0.305 230 V C -0.119 176.001 176.094 0.043 0.000 1.043 230 V CA -0.928 61.413 62.300 0.069 0.000 0.888 230 V CB 1.880 33.803 31.823 0.168 0.000 0.995 230 V HN 0.149 nan 8.190 nan 0.000 0.429 231 S N 4.764 120.488 115.700 0.040 0.000 2.478 231 S HA 0.790 5.260 4.470 -0.001 0.000 0.312 231 S C -1.038 173.563 174.600 0.000 0.000 1.094 231 S CA -0.472 57.738 58.200 0.016 0.000 1.081 231 S CB 0.905 64.109 63.200 0.007 0.000 1.007 231 S HN 0.702 nan 8.310 nan 0.000 0.475 232 L N 5.105 126.318 121.223 -0.016 0.000 2.370 232 L HA 0.761 5.100 4.340 -0.001 0.000 0.266 232 L C -0.728 176.050 176.870 -0.154 0.000 1.002 232 L CA -0.738 54.052 54.840 -0.084 0.000 0.818 232 L CB 1.675 43.706 42.059 -0.047 0.000 1.325 232 L HN 0.772 nan 8.230 nan 0.000 0.418 233 R N 3.258 123.643 120.500 -0.190 0.000 2.628 233 R HA 0.454 4.793 4.340 -0.001 0.000 0.288 233 R C -1.843 174.349 176.300 -0.179 0.000 0.980 233 R CA -0.593 55.417 56.100 -0.151 0.000 0.891 233 R CB 1.376 31.646 30.300 -0.051 0.000 1.188 233 R HN 0.502 nan 8.270 nan 0.000 0.450 234 F N 4.166 124.150 119.950 0.056 0.000 2.427 234 F HA 0.314 4.840 4.527 -0.002 0.000 0.352 234 F C 0.552 176.348 175.800 -0.007 0.000 1.100 234 F CA -0.152 57.875 58.000 0.045 0.000 1.191 234 F CB 0.806 39.856 39.000 0.082 0.000 1.128 234 F HN 0.243 nan 8.300 nan 0.000 0.533 235 L N 0.000 121.329 121.223 0.177 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.887 54.840 0.078 0.000 0.813 235 L CB 0.000 42.089 42.059 0.050 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502