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 3iyd_1_F DATA FIRST_RESID 113 DATA SEQUENCE MEGEIDIAKR IEDGINQVQC SVAEYPEAIT YLLEQYNRVE AEEARLSDLI DATA SEQUENCE TGFVDPNAEE DLAPTATHVG SELSQEDLDX XXXXXXXXXX XXXXXXXXXI DATA SEQUENCE DPELAREKFA ELRAQYVVTR DTIKAKGRSH ATAQEEILKL SEVFKQFRLV DATA SEQUENCE PKQFDYLVNS MRVMMDRVRT QERLIMKLCV EQCKMPKKNF ITLFTGNETS DATA SEQUENCE DTWFNAAIAM NKPWSEKLHD VSEEVHRALQ KLQQIEEETG LTIEQVKDIN DATA SEQUENCE RRMSIGEAKA RRAKKEMVEA NLRLVISIAK KYTNRGLQFL DLIQEGNIGL DATA SEQUENCE MKAVDKFEYR RGYKFSTYAT WWIRQAITRS IADQARTIRI PVHMIETINK DATA SEQUENCE LNRISRQMLQ EMGREPTPEE LAERMLMPED KIRKVLKIAK EPISMETPIG DATA SEQUENCE DDEDSHLGDF IEDTTLELPL DSATTESLRA ATHDVLAGLT AREAKVLRMR DATA SEQUENCE FGIDMNTDHT LEEVGKQFDV TRERIRQIEA KALRKLRHPS RSEVLRSFL 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 113 M HA 0.000 nan 4.480 nan 0.000 0.227 113 M C 0.000 176.320 176.300 0.034 0.000 1.140 113 M CA 0.000 55.320 55.300 0.033 0.000 0.988 113 M CB 0.000 32.624 32.600 0.040 0.000 1.302 114 E N 1.527 121.737 120.200 0.017 0.000 4.301 114 E HA 0.533 4.886 4.350 0.004 0.000 0.143 114 E C 0.517 177.101 176.600 -0.027 0.000 1.353 114 E CA 0.313 56.717 56.400 0.006 0.000 0.778 114 E CB 0.143 29.850 29.700 0.012 0.000 2.379 114 E HN 1.692 nan 8.360 nan 0.000 0.683 115 G N 1.943 110.723 108.800 -0.033 0.000 2.321 115 G HA2 -0.316 3.646 3.960 0.004 0.000 0.287 115 G HA3 -0.316 3.646 3.960 0.004 0.000 0.287 115 G C 0.253 175.099 174.900 -0.089 0.000 1.018 115 G CA 1.567 46.636 45.100 -0.051 0.000 0.855 115 G HN 0.517 nan 8.290 nan 0.000 0.507 116 E N -2.002 118.132 120.200 -0.111 0.000 2.679 116 E HA 0.266 4.619 4.350 0.004 0.000 0.221 116 E C 1.768 178.274 176.600 -0.157 0.000 0.928 116 E CA -0.130 56.155 56.400 -0.192 0.000 1.296 116 E CB 0.005 29.507 29.700 -0.331 0.000 1.235 116 E HN 0.417 nan 8.360 nan 0.000 0.622 117 I N 1.557 122.082 120.570 -0.075 0.000 2.731 117 I HA -0.036 4.137 4.170 0.004 0.000 0.260 117 I C 1.304 177.336 176.117 -0.143 0.000 1.138 117 I CA 0.632 61.915 61.300 -0.028 0.000 1.461 117 I CB 0.059 38.089 38.000 0.050 0.000 1.128 117 I HN -0.049 nan 8.210 nan 0.000 0.438 118 D N 1.603 121.932 120.400 -0.119 0.000 2.178 118 D HA -0.138 4.505 4.640 0.004 0.000 0.201 118 D C 2.076 178.281 176.300 -0.157 0.000 0.980 118 D CA 1.420 55.338 54.000 -0.137 0.000 0.842 118 D CB -0.136 40.612 40.800 -0.088 0.000 0.948 118 D HN 0.511 nan 8.370 nan 0.000 0.472 119 I N -2.594 117.894 120.570 -0.137 0.000 3.419 119 I HA 0.242 4.415 4.170 0.004 0.000 0.286 119 I C 1.909 177.947 176.117 -0.131 0.000 1.268 119 I CA 0.200 61.426 61.300 -0.122 0.000 1.414 119 I CB -0.047 37.892 38.000 -0.102 0.000 1.074 119 I HN -0.191 nan 8.210 nan 0.000 0.457 120 A N 2.168 124.892 122.820 -0.161 0.000 2.066 120 A HA -0.062 4.260 4.320 0.004 0.000 0.218 120 A C 2.256 179.730 177.584 -0.182 0.000 1.157 120 A CA 1.020 52.998 52.037 -0.098 0.000 0.670 120 A CB -0.416 18.610 19.000 0.043 0.000 0.804 120 A HN 0.465 nan 8.150 nan 0.000 0.453 121 K N -0.367 119.803 120.400 -0.383 0.000 2.365 121 K HA -0.042 4.281 4.320 0.004 0.000 0.199 121 K C 1.777 178.319 176.600 -0.097 0.000 1.045 121 K CA 0.870 56.960 56.287 -0.330 0.000 0.962 121 K CB -0.070 32.217 32.500 -0.355 0.000 0.759 121 K HN 0.422 nan 8.250 nan 0.000 0.469 122 R N 0.442 120.892 120.500 -0.084 0.000 2.236 122 R HA 0.087 4.429 4.340 0.004 0.000 0.208 122 R C 1.933 178.223 176.300 -0.017 0.000 1.036 122 R CA 0.452 56.526 56.100 -0.044 0.000 1.001 122 R CB -0.118 30.152 30.300 -0.050 0.000 0.896 122 R HN 0.174 nan 8.270 nan 0.000 0.464 123 I N 0.825 121.397 120.570 0.002 0.000 2.130 123 I HA -0.203 3.970 4.170 0.004 0.000 0.234 123 I C 1.606 177.736 176.117 0.022 0.000 1.067 123 I CA 1.333 62.645 61.300 0.020 0.000 1.339 123 I CB -0.245 37.790 38.000 0.058 0.000 1.073 123 I HN -0.001 nan 8.210 nan 0.000 0.405 124 E N 0.798 121.032 120.200 0.058 0.000 2.267 124 E HA -0.250 4.103 4.350 0.004 0.000 0.197 124 E C 1.545 178.157 176.600 0.020 0.000 0.998 124 E CA 1.015 57.437 56.400 0.036 0.000 0.830 124 E CB -0.324 29.419 29.700 0.072 0.000 0.751 124 E HN 0.371 nan 8.360 nan 0.000 0.491 125 D N -0.435 119.978 120.400 0.023 0.000 2.144 125 D HA -0.079 4.564 4.640 0.004 0.000 0.200 125 D C 1.990 178.290 176.300 0.000 0.000 0.978 125 D CA 1.441 55.448 54.000 0.011 0.000 0.833 125 D CB -0.380 40.422 40.800 0.003 0.000 0.961 125 D HN 0.227 nan 8.370 nan 0.000 0.470 126 G N -0.228 108.569 108.800 -0.006 0.000 2.430 126 G HA2 -0.127 3.836 3.960 0.004 0.000 0.216 126 G HA3 -0.127 3.836 3.960 0.004 0.000 0.216 126 G C 1.620 176.510 174.900 -0.017 0.000 1.146 126 G CA 0.289 45.382 45.100 -0.010 0.000 0.793 126 G HN 0.249 nan 8.290 nan 0.000 0.537 127 I N 1.820 122.372 120.570 -0.029 0.000 2.286 127 I HA -0.156 4.017 4.170 0.004 0.000 0.248 127 I C 2.282 178.377 176.117 -0.037 0.000 1.115 127 I CA 0.974 62.242 61.300 -0.054 0.000 1.392 127 I CB -0.556 37.393 38.000 -0.085 0.000 1.065 127 I HN 0.230 nan 8.210 nan 0.000 0.418 128 N N -0.054 118.636 118.700 -0.017 0.000 2.272 128 N HA -0.226 4.516 4.740 0.004 0.000 0.185 128 N C 1.529 177.050 175.510 0.018 0.000 1.014 128 N CA 0.750 53.802 53.050 0.003 0.000 0.870 128 N CB -0.158 38.334 38.487 0.008 0.000 0.975 128 N HN 0.550 nan 8.380 nan 0.000 0.433 129 Q N 0.072 119.880 119.800 0.013 0.000 2.435 129 Q HA 0.017 4.360 4.340 0.004 0.000 0.207 129 Q C 1.612 177.630 176.000 0.030 0.000 0.956 129 Q CA 0.540 56.355 55.803 0.021 0.000 0.917 129 Q CB 0.481 29.227 28.738 0.012 0.000 0.997 129 Q HN 0.274 nan 8.270 nan 0.000 0.497 130 V N 0.106 120.036 119.914 0.026 0.000 2.795 130 V HA -0.118 4.005 4.120 0.004 0.000 0.243 130 V C 2.090 178.244 176.094 0.100 0.000 1.069 130 V CA 0.734 63.060 62.300 0.044 0.000 1.089 130 V CB -0.125 31.706 31.823 0.012 0.000 0.756 130 V HN 0.237 nan 8.190 nan 0.000 0.471 131 Q N 0.564 120.419 119.800 0.092 0.000 2.061 131 Q HA -0.252 4.091 4.340 0.004 0.000 0.204 131 Q C 2.570 178.697 176.000 0.211 0.000 0.984 131 Q CA 2.346 58.253 55.803 0.175 0.000 0.846 131 Q CB -0.816 27.987 28.738 0.109 0.000 0.902 131 Q HN 0.876 nan 8.270 nan 0.000 0.421 132 C N -0.934 118.451 119.300 0.142 0.000 2.466 132 C HA 0.062 4.524 4.460 0.004 0.000 0.278 132 C C 2.855 177.922 174.990 0.129 0.000 1.288 132 C CA 0.482 59.582 59.018 0.136 0.000 1.722 132 C CB -1.044 26.751 27.740 0.092 0.000 2.017 132 C HN 0.276 nan 8.230 nan 0.000 0.488 133 S N 1.715 117.477 115.700 0.104 0.000 2.368 133 S HA -0.113 4.360 4.470 0.004 0.000 0.225 133 S C 1.909 176.560 174.600 0.084 0.000 1.030 133 S CA 1.763 60.011 58.200 0.080 0.000 0.999 133 S CB -0.502 62.730 63.200 0.054 0.000 0.844 133 S HN 0.609 nan 8.310 nan 0.000 0.459 134 V N 2.104 122.084 119.914 0.111 0.000 2.626 134 V HA -0.145 3.978 4.120 0.004 0.000 0.252 134 V C 2.559 178.680 176.094 0.045 0.000 1.067 134 V CA 1.295 63.642 62.300 0.078 0.000 1.081 134 V CB -1.358 30.581 31.823 0.193 0.000 0.686 134 V HN 0.515 nan 8.190 nan 0.000 0.468 135 A N 0.485 123.388 122.820 0.139 0.000 1.865 135 A HA -0.203 4.119 4.320 0.004 0.000 0.217 135 A C 1.428 178.971 177.584 -0.068 0.000 1.191 135 A CA 1.416 53.496 52.037 0.072 0.000 0.623 135 A CB -0.444 18.720 19.000 0.272 0.000 0.826 135 A HN 0.573 nan 8.150 nan 0.000 0.444 136 E N -0.976 119.248 120.200 0.039 0.000 1.842 136 E HA 0.367 4.720 4.350 0.004 0.000 0.278 136 E C -1.205 175.456 176.600 0.102 0.000 1.171 136 E CA 0.263 56.689 56.400 0.043 0.000 1.127 136 E CB -0.440 29.294 29.700 0.057 0.000 1.100 136 E HN 0.471 nan 8.360 nan 0.000 0.456 137 Y N 1.499 121.721 120.300 -0.131 0.000 2.278 137 Y HA 0.230 4.783 4.550 0.004 0.000 0.328 137 Y C -2.280 173.554 175.900 -0.110 0.000 1.166 137 Y CA -2.344 55.689 58.100 -0.111 0.000 1.211 137 Y CB 1.638 40.027 38.460 -0.119 0.000 1.167 137 Y HN 0.214 nan 8.280 nan 0.000 0.434 138 P HA -0.210 nan 4.420 nan 0.000 0.216 138 P C 0.939 178.201 177.300 -0.064 0.000 1.157 138 P CA 2.082 65.103 63.100 -0.130 0.000 0.880 138 P CB 0.431 32.027 31.700 -0.173 0.000 0.791 139 E N -0.679 119.424 120.200 -0.161 0.000 2.160 139 E HA -0.145 4.208 4.350 0.004 0.000 0.195 139 E C 1.993 178.714 176.600 0.201 0.000 0.991 139 E CA 1.205 57.640 56.400 0.057 0.000 0.810 139 E CB -0.503 29.258 29.700 0.101 0.000 0.742 139 E HN 0.198 nan 8.360 nan 0.000 0.466 140 A N 0.724 123.711 122.820 0.280 0.000 2.119 140 A HA -0.069 4.254 4.320 0.004 0.000 0.216 140 A C 1.953 179.538 177.584 0.001 0.000 1.152 140 A CA 0.635 52.752 52.037 0.133 0.000 0.708 140 A CB -0.025 18.991 19.000 0.026 0.000 0.805 140 A HN 0.089 nan 8.150 nan 0.000 0.460 141 I N -0.726 119.823 120.570 -0.035 0.000 2.628 141 I HA -0.068 4.104 4.170 0.004 0.000 0.255 141 I C 2.282 178.373 176.117 -0.045 0.000 1.119 141 I CA 1.454 62.710 61.300 -0.073 0.000 1.448 141 I CB -1.799 36.172 38.000 -0.047 0.000 1.133 141 I HN 0.169 nan 8.210 nan 0.000 0.438 142 T N 0.787 115.367 114.554 0.044 0.000 2.746 142 T HA -0.246 4.106 4.350 0.004 0.000 0.267 142 T C 1.885 176.609 174.700 0.040 0.000 1.039 142 T CA 1.471 63.593 62.100 0.036 0.000 1.142 142 T CB -0.567 68.394 68.868 0.155 0.000 0.866 142 T HN 0.287 nan 8.240 nan 0.000 0.444 143 Y N 1.207 121.514 120.300 0.013 0.000 2.333 143 Y HA 0.030 4.582 4.550 0.004 0.000 0.290 143 Y C 1.990 177.892 175.900 0.003 0.000 1.144 143 Y CA 0.565 58.679 58.100 0.025 0.000 1.228 143 Y CB -0.283 38.223 38.460 0.077 0.000 0.985 143 Y HN 0.160 nan 8.280 nan 0.000 0.542 144 L N -0.995 120.259 121.223 0.052 0.000 1.988 144 L HA -0.200 4.142 4.340 0.004 0.000 0.207 144 L C 1.965 178.796 176.870 -0.064 0.000 1.071 144 L CA 1.114 55.965 54.840 0.019 0.000 0.744 144 L CB -0.431 41.680 42.059 0.087 0.000 0.893 144 L HN 0.190 nan 8.230 nan 0.000 0.433 145 L N -0.066 121.070 121.223 -0.145 0.000 2.093 145 L HA -0.199 4.144 4.340 0.004 0.000 0.208 145 L C 2.463 179.283 176.870 -0.083 0.000 1.085 145 L CA 1.707 56.458 54.840 -0.149 0.000 0.755 145 L CB -1.518 40.322 42.059 -0.366 0.000 0.904 145 L HN 0.490 nan 8.230 nan 0.000 0.435 146 E N -0.096 120.025 120.200 -0.132 0.000 2.153 146 E HA -0.293 4.060 4.350 0.004 0.000 0.194 146 E C 2.103 178.600 176.600 -0.171 0.000 0.988 146 E CA 1.190 57.520 56.400 -0.116 0.000 0.811 146 E CB 0.211 29.849 29.700 -0.102 0.000 0.746 146 E HN 0.332 nan 8.360 nan 0.000 0.466 147 Q N -0.612 119.019 119.800 -0.281 0.000 2.245 147 Q HA -0.150 4.193 4.340 0.004 0.000 0.201 147 Q C 1.581 177.472 176.000 -0.181 0.000 0.955 147 Q CA 1.068 56.682 55.803 -0.315 0.000 0.870 147 Q CB -0.412 28.034 28.738 -0.487 0.000 0.945 147 Q HN 0.466 nan 8.270 nan 0.000 0.461 148 Y N 0.418 120.578 120.300 -0.234 0.000 2.352 148 Y HA -0.090 4.462 4.550 0.004 0.000 0.292 148 Y C 1.194 176.993 175.900 -0.168 0.000 1.136 148 Y CA 1.788 59.749 58.100 -0.232 0.000 1.227 148 Y CB -0.129 38.217 38.460 -0.190 0.000 0.991 148 Y HN 0.300 nan 8.280 nan 0.000 0.545 149 N N -0.275 118.374 118.700 -0.085 0.000 2.453 149 N HA -0.102 4.641 4.740 0.004 0.000 0.183 149 N C 1.288 176.694 175.510 -0.174 0.000 1.041 149 N CA 0.382 53.365 53.050 -0.112 0.000 0.900 149 N CB -0.083 38.383 38.487 -0.036 0.000 0.961 149 N HN 0.352 nan 8.380 nan 0.000 0.443 150 R N 0.200 120.585 120.500 -0.193 0.000 2.313 150 R HA 0.076 4.419 4.340 0.004 0.000 0.199 150 R C 1.221 177.394 176.300 -0.212 0.000 0.958 150 R CA 0.232 56.228 56.100 -0.173 0.000 1.047 150 R CB 0.333 30.541 30.300 -0.153 0.000 0.955 150 R HN 0.124 nan 8.270 nan 0.000 0.481 151 V N 0.238 119.958 119.914 -0.323 0.000 2.795 151 V HA -0.065 4.058 4.120 0.004 0.000 0.243 151 V C 1.961 177.868 176.094 -0.312 0.000 1.069 151 V CA 1.006 63.094 62.300 -0.354 0.000 1.089 151 V CB 0.014 31.512 31.823 -0.541 0.000 0.756 151 V HN 0.139 nan 8.190 nan 0.000 0.471 152 E N 1.466 121.460 120.200 -0.344 0.000 2.051 152 E HA -0.144 4.209 4.350 0.004 0.000 0.192 152 E C 2.150 178.669 176.600 -0.136 0.000 0.991 152 E CA 1.672 57.939 56.400 -0.221 0.000 0.799 152 E CB -0.380 29.215 29.700 -0.175 0.000 0.748 152 E HN 0.533 nan 8.360 nan 0.000 0.449 153 A N 0.895 123.641 122.820 -0.123 0.000 2.238 153 A HA -0.002 4.321 4.320 0.004 0.000 0.208 153 A C 0.208 177.742 177.584 -0.083 0.000 1.177 153 A CA 0.610 52.596 52.037 -0.084 0.000 0.804 153 A CB -0.203 18.755 19.000 -0.070 0.000 0.823 153 A HN 0.171 nan 8.150 nan 0.000 0.482 154 E N -1.063 119.074 120.200 -0.105 0.000 3.783 154 E HA -0.170 4.182 4.350 0.004 0.000 0.154 154 E C -0.040 176.512 176.600 -0.079 0.000 1.748 154 E CA 1.089 57.434 56.400 -0.092 0.000 0.854 154 E CB -1.458 28.201 29.700 -0.069 0.000 1.075 154 E HN 0.588 nan 8.360 nan 0.000 0.360 155 E N 0.224 120.370 120.200 -0.090 0.000 2.489 155 E HA 0.498 4.851 4.350 0.004 0.000 0.208 155 E C 0.471 177.027 176.600 -0.073 0.000 0.814 155 E CA 0.639 56.995 56.400 -0.074 0.000 1.348 155 E CB 0.675 30.330 29.700 -0.074 0.000 1.334 155 E HN 0.452 nan 8.360 nan 0.000 0.672 156 A N 0.029 122.793 122.820 -0.093 0.000 3.671 156 A HA 0.886 5.209 4.320 0.004 0.000 0.178 156 A C -0.807 176.724 177.584 -0.088 0.000 0.921 156 A CA -0.183 51.803 52.037 -0.084 0.000 1.117 156 A CB 0.913 19.856 19.000 -0.095 0.000 1.632 156 A HN -0.033 nan 8.150 nan 0.000 0.722 157 R N -1.986 118.457 120.500 -0.093 0.000 2.709 157 R HA 0.453 4.796 4.340 0.004 0.000 0.270 157 R C -1.234 175.011 176.300 -0.091 0.000 1.038 157 R CA -0.417 55.632 56.100 -0.086 0.000 0.872 157 R CB 0.168 30.439 30.300 -0.049 0.000 1.259 157 R HN 0.424 nan 8.270 nan 0.000 0.473 158 L N 1.323 122.493 121.223 -0.088 0.000 2.599 158 L HA 0.143 4.486 4.340 0.004 0.000 0.230 158 L C 0.985 177.854 176.870 -0.002 0.000 1.141 158 L CA 0.468 55.264 54.840 -0.074 0.000 0.877 158 L CB -0.006 42.009 42.059 -0.074 0.000 1.009 158 L HN 0.593 nan 8.230 nan 0.000 0.447 159 S N 0.345 116.043 115.700 -0.003 0.000 2.387 159 S HA -0.107 4.365 4.470 0.004 0.000 0.226 159 S C 1.146 175.761 174.600 0.025 0.000 1.026 159 S CA 1.240 59.450 58.200 0.016 0.000 0.972 159 S CB -0.156 63.051 63.200 0.012 0.000 0.814 159 S HN 0.600 nan 8.310 nan 0.000 0.477 160 D N 0.433 120.842 120.400 0.016 0.000 2.561 160 D HA 0.224 4.867 4.640 0.004 0.000 0.232 160 D C 0.608 176.934 176.300 0.043 0.000 1.198 160 D CA -0.094 53.924 54.000 0.030 0.000 0.826 160 D CB 0.359 41.171 40.800 0.020 0.000 0.992 160 D HN 0.285 nan 8.370 nan 0.000 0.490 161 L N -0.871 120.383 121.223 0.052 0.000 3.048 161 L HA 0.447 4.789 4.340 0.004 0.000 0.278 161 L C -0.893 176.049 176.870 0.120 0.000 1.057 161 L CA 0.187 55.077 54.840 0.083 0.000 1.073 161 L CB 0.943 43.038 42.059 0.060 0.000 1.802 161 L HN 0.117 nan 8.230 nan 0.000 0.562 162 I N -0.432 120.206 120.570 0.114 0.000 2.644 162 I HA 0.246 4.418 4.170 0.004 0.000 0.291 162 I C -0.039 176.071 176.117 -0.012 0.000 1.180 162 I CA 0.325 61.670 61.300 0.077 0.000 1.040 162 I CB 2.258 40.398 38.000 0.233 0.000 1.255 162 I HN 0.052 nan 8.210 nan 0.000 0.422 163 T N 4.100 118.604 114.554 -0.083 0.000 3.000 163 T HA 0.513 4.866 4.350 0.004 0.000 0.248 163 T C 0.422 175.029 174.700 -0.155 0.000 1.034 163 T CA 0.725 62.781 62.100 -0.074 0.000 1.060 163 T CB 0.139 68.993 68.868 -0.025 0.000 0.983 163 T HN 0.880 nan 8.240 nan 0.000 0.482 164 G N -0.454 108.146 108.800 -0.334 0.000 2.570 164 G HA2 0.556 4.519 3.960 0.004 0.000 0.310 164 G HA3 0.556 4.519 3.960 0.004 0.000 0.310 164 G C -1.911 172.508 174.900 -0.801 0.000 1.266 164 G CA -0.747 44.112 45.100 -0.402 0.000 0.825 164 G HN 0.193 nan 8.290 nan 0.000 0.483 165 F N -1.411 118.502 119.950 -0.061 0.000 2.894 165 F HA 0.793 5.323 4.527 0.004 0.000 0.332 165 F C 0.085 175.819 175.800 -0.110 0.000 1.192 165 F CA -0.774 57.143 58.000 -0.138 0.000 0.980 165 F CB 1.847 40.723 39.000 -0.208 0.000 1.448 165 F HN 0.560 nan 8.300 nan 0.000 0.514 166 V N -1.833 118.138 119.914 0.095 0.000 3.007 166 V HA 0.553 4.676 4.120 0.004 0.000 0.311 166 V C -0.509 175.579 176.094 -0.011 0.000 1.120 166 V CA -0.594 61.718 62.300 0.019 0.000 0.980 166 V CB 1.809 33.630 31.823 -0.003 0.000 1.033 166 V HN 0.777 nan 8.190 nan 0.000 0.429 167 D N 1.694 122.084 120.400 -0.017 0.000 2.144 167 D HA 0.205 4.848 4.640 0.004 0.000 0.207 167 D C -1.385 174.896 176.300 -0.031 0.000 0.970 167 D CA 1.129 55.110 54.000 -0.031 0.000 0.853 167 D CB -0.987 39.798 40.800 -0.025 0.000 1.007 167 D HN 0.679 nan 8.370 nan 0.000 0.469 168 P HA 0.194 nan 4.420 nan 0.000 0.272 168 P C -0.587 176.705 177.300 -0.013 0.000 1.223 168 P CA -0.060 63.031 63.100 -0.015 0.000 0.784 168 P CB 0.418 32.112 31.700 -0.009 0.000 0.923 169 N N 0.314 119.009 118.700 -0.008 0.000 2.806 169 N HA 0.409 5.151 4.740 0.004 0.000 0.315 169 N C -0.348 175.170 175.510 0.014 0.000 1.738 169 N CA -0.317 52.733 53.050 0.001 0.000 0.993 169 N CB -0.199 38.286 38.487 -0.003 0.000 1.324 169 N HN 0.383 nan 8.380 nan 0.000 0.493 170 A N 0.175 123.004 122.820 0.016 0.000 2.751 170 A HA 0.543 4.865 4.320 0.004 0.000 0.201 170 A C -0.525 177.077 177.584 0.030 0.000 1.619 170 A CA -0.148 51.903 52.037 0.022 0.000 1.607 170 A CB 0.600 19.610 19.000 0.015 0.000 1.580 170 A HN 0.168 nan 8.150 nan 0.000 0.499 171 E N 1.560 121.775 120.200 0.025 0.000 3.167 171 E HA 0.475 4.827 4.350 0.004 0.000 0.212 171 E C -1.307 175.305 176.600 0.019 0.000 1.143 171 E CA -0.271 56.146 56.400 0.029 0.000 1.002 171 E CB 0.540 30.257 29.700 0.028 0.000 1.315 171 E HN 0.475 nan 8.360 nan 0.000 0.422 172 E N 0.151 120.361 120.200 0.016 0.000 9.128 172 E HA -0.210 4.142 4.350 0.004 0.000 0.466 172 E C 0.111 176.710 176.600 -0.002 0.000 1.362 172 E CA 0.993 57.396 56.400 0.004 0.000 2.366 172 E CB -0.371 29.328 29.700 -0.000 0.000 1.025 172 E HN 0.432 nan 8.360 nan 0.000 0.333 173 D N -1.265 119.128 120.400 -0.012 0.000 2.148 173 D HA 0.151 4.793 4.640 0.004 0.000 0.577 173 D C -0.911 175.372 176.300 -0.028 0.000 0.879 173 D CA 0.010 54.001 54.000 -0.015 0.000 1.108 173 D CB 0.491 41.284 40.800 -0.013 0.000 1.442 173 D HN 0.190 nan 8.370 nan 0.000 0.437 174 L N 1.183 122.383 121.223 -0.038 0.000 2.350 174 L HA 0.801 5.144 4.340 0.004 0.000 0.260 174 L C -0.700 176.126 176.870 -0.073 0.000 1.015 174 L CA -0.713 54.091 54.840 -0.059 0.000 0.821 174 L CB 1.659 43.686 42.059 -0.054 0.000 1.370 174 L HN 0.013 nan 8.230 nan 0.000 0.416 175 A N 4.356 127.112 122.820 -0.107 0.000 2.540 175 A HA 0.211 4.534 4.320 0.004 0.000 0.268 175 A C -2.157 175.371 177.584 -0.094 0.000 1.061 175 A CA -0.360 51.604 52.037 -0.123 0.000 0.821 175 A CB -1.390 17.509 19.000 -0.168 0.000 0.970 175 A HN 0.512 nan 8.150 nan 0.000 0.524 176 P HA 0.126 nan 4.420 nan 0.000 0.272 176 P C 1.326 178.568 177.300 -0.097 0.000 1.254 176 P CA 0.521 63.571 63.100 -0.084 0.000 0.795 176 P CB 0.402 32.044 31.700 -0.096 0.000 1.022 177 T N -3.941 110.553 114.554 -0.099 0.000 3.040 177 T HA 0.229 4.582 4.350 0.004 0.000 0.252 177 T C 0.926 175.506 174.700 -0.200 0.000 1.064 177 T CA 0.138 62.191 62.100 -0.079 0.000 1.110 177 T CB -0.563 68.328 68.868 0.039 0.000 0.921 177 T HN 0.438 nan 8.240 nan 0.000 0.480 178 A N 1.619 124.178 122.820 -0.436 0.000 2.496 178 A HA 0.449 4.772 4.320 0.004 0.000 0.278 178 A C 1.130 178.501 177.584 -0.354 0.000 1.137 178 A CA 0.093 51.718 52.037 -0.687 0.000 0.805 178 A CB -0.399 18.079 19.000 -0.870 0.000 1.077 178 A HN 0.433 nan 8.150 nan 0.000 0.513 179 T N 1.248 115.625 114.554 -0.296 0.000 2.987 179 T HA 0.096 4.449 4.350 0.004 0.000 0.248 179 T C 0.468 174.931 174.700 -0.394 0.000 0.997 179 T CA 0.755 62.650 62.100 -0.342 0.000 1.013 179 T CB -0.085 68.518 68.868 -0.441 0.000 1.077 179 T HN 0.800 nan 8.240 nan 0.000 0.483 180 H N 1.644 120.668 119.070 -0.077 0.000 2.540 180 H HA 0.406 4.964 4.556 0.004 0.000 0.264 180 H C 1.309 176.620 175.328 -0.027 0.000 1.427 180 H CA -0.341 55.687 56.048 -0.035 0.000 1.103 180 H CB -0.043 29.720 29.762 0.002 0.000 1.572 180 H HN 0.186 nan 8.280 nan 0.000 0.511 181 V N -3.923 115.988 119.914 -0.005 0.000 3.572 181 V HA 0.417 4.540 4.120 0.004 0.000 0.260 181 V C 1.590 177.678 176.094 -0.009 0.000 1.324 181 V CA 0.871 63.169 62.300 -0.005 0.000 1.068 181 V CB 0.632 32.416 31.823 -0.064 0.000 0.837 181 V HN 0.435 nan 8.190 nan 0.000 0.450 182 G N 0.278 109.064 108.800 -0.024 0.000 3.839 182 G HA2 0.237 4.200 3.960 0.004 0.000 0.286 182 G HA3 0.237 4.200 3.960 0.004 0.000 0.286 182 G C 0.290 175.182 174.900 -0.013 0.000 1.005 182 G CA 0.621 45.710 45.100 -0.018 0.000 0.824 182 G HN 0.372 nan 8.290 nan 0.000 0.489 183 S N 0.012 115.710 115.700 -0.004 0.000 2.562 183 S HA 0.111 4.583 4.470 0.004 0.000 0.281 183 S C 1.399 176.006 174.600 0.011 0.000 1.333 183 S CA -0.033 58.169 58.200 0.004 0.000 1.052 183 S CB 0.993 64.216 63.200 0.038 0.000 0.884 183 S HN 0.459 nan 8.310 nan 0.000 0.506 184 E N 2.414 122.618 120.200 0.007 0.000 2.216 184 E HA -0.023 4.330 4.350 0.004 0.000 0.192 184 E C 0.201 176.806 176.600 0.010 0.000 0.988 184 E CA 0.329 56.732 56.400 0.005 0.000 0.834 184 E CB -0.103 29.599 29.700 0.002 0.000 0.772 184 E HN 0.456 nan 8.360 nan 0.000 0.479 185 L N 0.972 122.204 121.223 0.016 0.000 2.468 185 L HA 0.006 4.348 4.340 0.004 0.000 0.253 185 L C 0.694 177.574 176.870 0.016 0.000 1.237 185 L CA 0.402 55.252 54.840 0.017 0.000 0.823 185 L CB 0.366 42.439 42.059 0.023 0.000 1.124 185 L HN -0.162 nan 8.230 nan 0.000 0.504 186 S N -0.864 114.843 115.700 0.010 0.000 2.669 186 S HA 0.107 4.579 4.470 0.004 0.000 0.270 186 S C 0.775 175.378 174.600 0.005 0.000 1.225 186 S CA -0.526 57.678 58.200 0.006 0.000 0.991 186 S CB 1.198 64.398 63.200 0.001 0.000 0.987 186 S HN 0.563 nan 8.310 nan 0.000 0.552 187 Q N 0.789 120.589 119.800 0.000 0.000 2.234 187 Q HA -0.133 4.210 4.340 0.004 0.000 0.206 187 Q C 1.202 177.193 176.000 -0.014 0.000 0.980 187 Q CA 1.643 57.443 55.803 -0.006 0.000 0.869 187 Q CB -0.112 28.622 28.738 -0.007 0.000 0.912 187 Q HN 0.555 nan 8.270 nan 0.000 0.436 188 E N -0.160 120.035 120.200 -0.008 0.000 2.481 188 E HA -0.057 4.296 4.350 0.004 0.000 0.195 188 E C 0.133 176.727 176.600 -0.010 0.000 1.047 188 E CA 0.544 56.939 56.400 -0.008 0.000 0.867 188 E CB 0.284 29.982 29.700 -0.004 0.000 0.858 188 E HN 0.441 nan 8.360 nan 0.000 0.513 189 D N -0.397 119.999 120.400 -0.008 0.000 2.440 189 D HA 0.066 4.709 4.640 0.004 0.000 0.216 189 D C 0.466 176.762 176.300 -0.007 0.000 1.150 189 D CA -0.082 53.917 54.000 -0.002 0.000 0.832 189 D CB 0.439 41.242 40.800 0.005 0.000 0.992 189 D HN -0.007 nan 8.370 nan 0.000 0.502 190 L N 1.247 122.442 121.223 -0.045 0.000 2.741 190 L HA 0.193 4.536 4.340 0.004 0.000 0.237 190 L C 0.290 176.996 176.870 -0.273 0.000 1.178 190 L CA 0.044 54.794 54.840 -0.151 0.000 0.973 190 L CB -0.352 41.602 42.059 -0.176 0.000 1.255 190 L HN -0.050 nan 8.230 nan 0.000 0.498 213 D N 1.756 122.234 120.400 0.129 0.000 2.347 213 D HA 0.533 5.175 4.640 0.004 0.000 0.235 213 D C -1.927 174.457 176.300 0.140 0.000 1.149 213 D CA -2.159 51.906 54.000 0.109 0.000 0.850 213 D CB 1.637 42.488 40.800 0.085 0.000 1.061 213 D HN 0.300 nan 8.370 nan 0.000 0.487 214 P HA -0.136 nan 4.420 nan 0.000 0.218 214 P C 1.038 178.412 177.300 0.122 0.000 1.148 214 P CA 0.814 63.983 63.100 0.115 0.000 0.822 214 P CB 0.314 32.053 31.700 0.066 0.000 0.784 215 E N -0.326 119.930 120.200 0.093 0.000 2.072 215 E HA -0.160 4.193 4.350 0.004 0.000 0.191 215 E C 1.896 178.549 176.600 0.089 0.000 0.985 215 E CA 0.675 57.123 56.400 0.079 0.000 0.801 215 E CB -0.534 29.196 29.700 0.051 0.000 0.750 215 E HN 0.153 nan 8.360 nan 0.000 0.452 216 L N 0.185 121.459 121.223 0.084 0.000 2.141 216 L HA -0.065 4.278 4.340 0.004 0.000 0.209 216 L C 2.360 179.274 176.870 0.072 0.000 1.094 216 L CA 1.257 56.116 54.840 0.033 0.000 0.763 216 L CB -0.242 41.814 42.059 -0.004 0.000 0.908 216 L HN 0.206 nan 8.230 nan 0.000 0.437 217 A N 0.414 123.392 122.820 0.264 0.000 1.845 217 A HA -0.238 4.085 4.320 0.004 0.000 0.215 217 A C 2.261 180.200 177.584 0.591 0.000 1.195 217 A CA 1.792 54.157 52.037 0.548 0.000 0.616 217 A CB -0.609 18.743 19.000 0.587 0.000 0.832 217 A HN 0.465 nan 8.150 nan 0.000 0.443 218 R N -0.448 120.293 120.500 0.401 0.000 2.200 218 R HA -0.157 4.185 4.340 0.004 0.000 0.234 218 R C 2.152 178.628 176.300 0.294 0.000 1.127 218 R CA 1.336 57.670 56.100 0.390 0.000 0.989 218 R CB -0.269 30.184 30.300 0.256 0.000 0.869 218 R HN 0.821 nan 8.270 nan 0.000 0.459 219 E N 1.402 121.716 120.200 0.190 0.000 2.072 219 E HA -0.163 4.189 4.350 0.004 0.000 0.190 219 E C 1.429 178.067 176.600 0.064 0.000 0.982 219 E CA 1.060 57.513 56.400 0.088 0.000 0.803 219 E CB 0.238 29.947 29.700 0.015 0.000 0.755 219 E HN 0.247 nan 8.360 nan 0.000 0.453 220 K N -0.446 119.988 120.400 0.057 0.000 2.167 220 K HA -0.045 4.278 4.320 0.004 0.000 0.203 220 K C 1.831 178.511 176.600 0.133 0.000 1.052 220 K CA 0.775 57.068 56.287 0.010 0.000 0.956 220 K CB -0.079 32.273 32.500 -0.247 0.000 0.735 220 K HN 0.125 nan 8.250 nan 0.000 0.451 221 F N 1.074 121.108 119.950 0.140 0.000 2.451 221 F HA -0.106 4.424 4.527 0.004 0.000 0.299 221 F C 2.174 177.806 175.800 -0.281 0.000 1.101 221 F CA 0.787 58.709 58.000 -0.131 0.000 1.436 221 F CB -0.139 38.661 39.000 -0.333 0.000 1.074 221 F HN 0.026 nan 8.300 nan 0.000 0.553 222 A N -0.529 122.296 122.820 0.008 0.000 2.208 222 A HA -0.026 4.296 4.320 0.004 0.000 0.209 222 A C 1.915 179.498 177.584 -0.001 0.000 1.161 222 A CA 0.665 52.687 52.037 -0.024 0.000 0.782 222 A CB -0.468 18.550 19.000 0.031 0.000 0.816 222 A HN 0.397 nan 8.150 nan 0.000 0.477 223 E N -0.319 119.890 120.200 0.015 0.000 2.318 223 E HA 0.002 4.355 4.350 0.004 0.000 0.193 223 E C 1.331 177.951 176.600 0.033 0.000 0.998 223 E CA 0.077 56.494 56.400 0.027 0.000 0.859 223 E CB 0.005 29.726 29.700 0.034 0.000 0.812 223 E HN 0.385 nan 8.360 nan 0.000 0.492 224 L N 0.567 121.795 121.223 0.007 0.000 2.072 224 L HA -0.050 4.292 4.340 0.004 0.000 0.205 224 L C 2.098 178.995 176.870 0.046 0.000 1.079 224 L CA 1.503 56.347 54.840 0.006 0.000 0.752 224 L CB -0.760 41.244 42.059 -0.093 0.000 0.906 224 L HN 0.082 nan 8.230 nan 0.000 0.436 225 R N -0.212 120.294 120.500 0.011 0.000 2.316 225 R HA 0.048 4.391 4.340 0.004 0.000 0.202 225 R C 1.688 178.035 176.300 0.079 0.000 1.029 225 R CA 0.640 56.780 56.100 0.066 0.000 1.018 225 R CB -0.088 30.223 30.300 0.018 0.000 0.888 225 R HN 0.235 nan 8.270 nan 0.000 0.471 226 A N 0.371 123.225 122.820 0.057 0.000 2.278 226 A HA -0.019 4.303 4.320 0.004 0.000 0.212 226 A C 1.581 179.197 177.584 0.053 0.000 1.213 226 A CA 0.431 52.497 52.037 0.048 0.000 0.840 226 A CB 0.235 19.255 19.000 0.034 0.000 0.866 226 A HN 0.177 nan 8.150 nan 0.000 0.489 227 Q N -2.791 117.057 119.800 0.079 0.000 1.925 227 Q HA 0.008 4.351 4.340 0.004 0.000 0.211 227 Q C 0.784 176.837 176.000 0.089 0.000 0.698 227 Q CA 0.059 55.904 55.803 0.070 0.000 0.840 227 Q CB -0.023 28.756 28.738 0.068 0.000 1.218 227 Q HN 0.613 nan 8.270 nan 0.000 0.432 228 Y N 1.347 121.649 120.300 0.003 0.000 2.571 228 Y HA -0.056 4.497 4.550 0.004 0.000 0.294 228 Y C 1.748 177.649 175.900 0.001 0.000 1.141 228 Y CA 1.029 59.129 58.100 0.001 0.000 1.308 228 Y CB 0.293 38.752 38.460 -0.001 0.000 1.002 228 Y HN -0.062 nan 8.280 nan 0.000 0.551 229 V N -0.909 119.019 119.914 0.022 0.000 2.255 229 V HA -0.327 3.795 4.120 0.004 0.000 0.247 229 V C 2.285 178.311 176.094 -0.113 0.000 1.051 229 V CA 1.899 64.181 62.300 -0.029 0.000 1.018 229 V CB -1.060 30.770 31.823 0.013 0.000 0.641 229 V HN 0.389 nan 8.190 nan 0.000 0.445 230 V N -0.117 119.741 119.914 -0.094 0.000 2.594 230 V HA -0.234 3.889 4.120 0.004 0.000 0.253 230 V C 2.346 178.344 176.094 -0.159 0.000 1.069 230 V CA 2.781 65.023 62.300 -0.097 0.000 1.082 230 V CB -0.373 31.414 31.823 -0.060 0.000 0.680 230 V HN 0.724 nan 8.190 nan 0.000 0.469 231 T N -0.344 114.055 114.554 -0.259 0.000 2.985 231 T HA -0.071 4.282 4.350 0.004 0.000 0.266 231 T C 1.886 176.305 174.700 -0.469 0.000 1.076 231 T CA 1.138 63.030 62.100 -0.348 0.000 1.135 231 T CB -0.268 68.357 68.868 -0.405 0.000 0.890 231 T HN 0.479 nan 8.240 nan 0.000 0.480 232 R N 0.837 121.000 120.500 -0.562 0.000 2.280 232 R HA -0.071 4.271 4.340 0.004 0.000 0.207 232 R C 0.788 176.983 176.300 -0.175 0.000 1.043 232 R CA 1.081 56.940 56.100 -0.402 0.000 1.006 232 R CB 0.090 30.240 30.300 -0.251 0.000 0.885 232 R HN 0.246 nan 8.270 nan 0.000 0.467 233 D N -1.838 118.472 120.400 -0.151 0.000 2.431 233 D HA -0.043 4.600 4.640 0.004 0.000 0.227 233 D C 1.334 177.587 176.300 -0.078 0.000 1.030 233 D CA 0.767 54.715 54.000 -0.087 0.000 0.897 233 D CB 0.041 40.800 40.800 -0.068 0.000 1.058 233 D HN 0.015 nan 8.370 nan 0.000 0.500 234 T N -0.196 114.300 114.554 -0.096 0.000 3.160 234 T HA 0.024 4.377 4.350 0.004 0.000 0.257 234 T C 1.393 176.057 174.700 -0.059 0.000 1.147 234 T CA 0.453 62.508 62.100 -0.075 0.000 1.064 234 T CB -0.081 68.742 68.868 -0.077 0.000 0.949 234 T HN -0.095 nan 8.240 nan 0.000 0.526 235 I N 0.115 120.646 120.570 -0.064 0.000 3.172 235 I HA 0.231 4.403 4.170 0.004 0.000 0.278 235 I C 2.183 178.289 176.117 -0.018 0.000 1.174 235 I CA 0.456 61.735 61.300 -0.035 0.000 1.445 235 I CB -0.010 37.964 38.000 -0.044 0.000 1.175 235 I HN -0.047 nan 8.210 nan 0.000 0.447 236 K N 0.773 121.158 120.400 -0.026 0.000 2.026 236 K HA 0.042 4.365 4.320 0.004 0.000 0.208 236 K C 1.808 178.402 176.600 -0.010 0.000 1.048 236 K CA 1.801 58.080 56.287 -0.013 0.000 0.929 236 K CB -0.426 32.065 32.500 -0.015 0.000 0.713 236 K HN 0.340 nan 8.250 nan 0.000 0.439 237 A N 0.645 123.453 122.820 -0.020 0.000 2.141 237 A HA 0.103 4.425 4.320 0.004 0.000 0.201 237 A C 0.289 177.853 177.584 -0.034 0.000 1.344 237 A CA 0.710 52.735 52.037 -0.021 0.000 0.971 237 A CB 0.094 19.080 19.000 -0.022 0.000 1.035 237 A HN 0.267 nan 8.150 nan 0.000 0.480 238 K N -1.213 119.160 120.400 -0.046 0.000 2.373 238 K HA -0.046 4.277 4.320 0.004 0.000 0.170 238 K C 0.774 177.315 176.600 -0.099 0.000 1.479 238 K CA 1.609 57.849 56.287 -0.079 0.000 0.737 238 K CB -1.738 30.707 32.500 -0.091 0.000 0.601 238 K HN 1.211 nan 8.250 nan 0.000 0.972 239 G N -1.536 107.167 108.800 -0.163 0.000 3.354 239 G HA2 0.402 4.365 3.960 0.004 0.000 0.174 239 G HA3 0.402 4.365 3.960 0.004 0.000 0.174 239 G C 0.025 174.810 174.900 -0.193 0.000 1.140 239 G CA 0.076 45.090 45.100 -0.144 0.000 0.897 239 G HN 0.652 nan 8.290 nan 0.000 0.685 240 R N -0.656 119.742 120.500 -0.170 0.000 2.195 240 R HA 0.344 4.686 4.340 0.004 0.000 0.197 240 R C 0.008 176.189 176.300 -0.198 0.000 0.990 240 R CA 0.505 56.515 56.100 -0.150 0.000 1.048 240 R CB 0.282 30.537 30.300 -0.074 0.000 0.997 240 R HN 0.322 nan 8.270 nan 0.000 0.502 241 S N 0.581 116.161 115.700 -0.201 0.000 2.437 241 S HA 0.273 4.746 4.470 0.004 0.000 0.305 241 S C -0.235 174.233 174.600 -0.219 0.000 1.109 241 S CA -0.750 57.360 58.200 -0.150 0.000 1.099 241 S CB 1.330 64.489 63.200 -0.069 0.000 1.004 241 S HN 0.306 nan 8.310 nan 0.000 0.475 242 H N 1.696 120.746 119.070 -0.034 0.000 2.548 242 H HA 0.133 4.692 4.556 0.004 0.000 0.265 242 H C 1.932 177.238 175.328 -0.037 0.000 0.969 242 H CA 0.587 56.612 56.048 -0.039 0.000 1.155 242 H CB 0.191 29.926 29.762 -0.045 0.000 1.394 242 H HN 0.701 nan 8.280 nan 0.000 0.570 243 A N 0.721 123.576 122.820 0.058 0.000 2.067 243 A HA -0.102 4.220 4.320 0.004 0.000 0.219 243 A C 2.346 179.934 177.584 0.006 0.000 1.158 243 A CA 1.457 53.510 52.037 0.027 0.000 0.661 243 A CB -0.452 18.557 19.000 0.014 0.000 0.801 243 A HN 0.242 nan 8.150 nan 0.000 0.452 244 T N -0.079 114.469 114.554 -0.010 0.000 2.896 244 T HA 0.113 4.465 4.350 0.004 0.000 0.263 244 T C 2.259 176.947 174.700 -0.019 0.000 1.050 244 T CA 1.197 63.284 62.100 -0.021 0.000 1.140 244 T CB -0.286 68.559 68.868 -0.037 0.000 0.877 244 T HN 0.554 nan 8.240 nan 0.000 0.457 245 A N 1.434 124.244 122.820 -0.017 0.000 1.873 245 A HA -0.110 4.212 4.320 0.004 0.000 0.215 245 A C 2.286 179.863 177.584 -0.012 0.000 1.186 245 A CA 1.333 53.358 52.037 -0.019 0.000 0.616 245 A CB -0.647 18.349 19.000 -0.006 0.000 0.823 245 A HN 0.330 nan 8.150 nan 0.000 0.442 246 Q N -0.605 119.197 119.800 0.002 0.000 2.224 246 Q HA -0.119 4.224 4.340 0.004 0.000 0.203 246 Q C 1.869 177.871 176.000 0.003 0.000 0.970 246 Q CA 1.531 57.333 55.803 -0.001 0.000 0.865 246 Q CB -0.240 28.500 28.738 0.003 0.000 0.922 246 Q HN 0.766 nan 8.270 nan 0.000 0.445 247 E N 0.561 120.762 120.200 0.002 0.000 2.110 247 E HA -0.224 4.128 4.350 0.004 0.000 0.193 247 E C 1.607 178.210 176.600 0.004 0.000 0.988 247 E CA 1.326 57.728 56.400 0.004 0.000 0.804 247 E CB -0.019 29.681 29.700 -0.000 0.000 0.745 247 E HN 0.293 nan 8.360 nan 0.000 0.458 248 E N -0.085 120.113 120.200 -0.003 0.000 2.158 248 E HA -0.018 4.335 4.350 0.004 0.000 0.191 248 E C 1.817 178.423 176.600 0.009 0.000 0.982 248 E CA 1.016 57.415 56.400 -0.003 0.000 0.823 248 E CB -0.196 29.492 29.700 -0.020 0.000 0.766 248 E HN 0.450 nan 8.360 nan 0.000 0.468 249 I N 0.757 121.331 120.570 0.007 0.000 2.546 249 I HA -0.171 4.002 4.170 0.004 0.000 0.255 249 I C 2.243 178.381 176.117 0.036 0.000 1.163 249 I CA 0.282 61.596 61.300 0.023 0.000 1.457 249 I CB -0.287 37.718 38.000 0.008 0.000 1.092 249 I HN 0.248 nan 8.210 nan 0.000 0.434 250 L N 1.792 123.033 121.223 0.030 0.000 2.079 250 L HA -0.227 4.116 4.340 0.004 0.000 0.210 250 L C 2.371 179.272 176.870 0.051 0.000 1.081 250 L CA 2.084 56.947 54.840 0.039 0.000 0.752 250 L CB -0.567 41.510 42.059 0.030 0.000 0.896 250 L HN 0.291 nan 8.230 nan 0.000 0.433 251 K N -0.336 120.091 120.400 0.047 0.000 2.097 251 K HA -0.198 4.124 4.320 0.004 0.000 0.206 251 K C 2.056 178.701 176.600 0.075 0.000 1.049 251 K CA 1.271 57.589 56.287 0.053 0.000 0.933 251 K CB -0.153 32.372 32.500 0.041 0.000 0.717 251 K HN 0.314 nan 8.250 nan 0.000 0.442 252 L N 0.676 121.949 121.223 0.084 0.000 2.217 252 L HA -0.117 4.226 4.340 0.004 0.000 0.211 252 L C 2.466 179.424 176.870 0.147 0.000 1.107 252 L CA 0.804 55.713 54.840 0.115 0.000 0.783 252 L CB -0.193 41.937 42.059 0.119 0.000 0.919 252 L HN 0.105 nan 8.230 nan 0.000 0.442 253 S N -0.264 115.508 115.700 0.120 0.000 2.383 253 S HA -0.211 4.261 4.470 0.004 0.000 0.229 253 S C 1.850 176.569 174.600 0.199 0.000 1.030 253 S CA 1.546 59.834 58.200 0.146 0.000 1.002 253 S CB -0.250 63.008 63.200 0.097 0.000 0.829 253 S HN 0.511 nan 8.310 nan 0.000 0.467 254 E N 0.543 120.832 120.200 0.148 0.000 2.150 254 E HA -0.049 4.304 4.350 0.004 0.000 0.193 254 E C 2.225 178.919 176.600 0.156 0.000 0.985 254 E CA 0.967 57.447 56.400 0.133 0.000 0.814 254 E CB -0.425 29.328 29.700 0.088 0.000 0.752 254 E HN 0.496 nan 8.360 nan 0.000 0.466 255 V N 0.809 120.836 119.914 0.188 0.000 2.488 255 V HA -0.160 3.962 4.120 0.004 0.000 0.246 255 V C 2.065 178.383 176.094 0.373 0.000 1.046 255 V CA 1.139 63.577 62.300 0.228 0.000 1.053 255 V CB -0.580 31.378 31.823 0.226 0.000 0.679 255 V HN 0.124 nan 8.190 nan 0.000 0.458 256 F N 1.493 121.565 119.950 0.203 0.000 2.216 256 F HA -0.146 4.383 4.527 0.004 0.000 0.300 256 F C 2.217 178.163 175.800 0.244 0.000 1.085 256 F CA 1.593 59.711 58.000 0.197 0.000 1.326 256 F CB -0.145 38.908 39.000 0.087 0.000 1.027 256 F HN 0.043 nan 8.300 nan 0.000 0.497 257 K N -0.223 120.329 120.400 0.253 0.000 2.288 257 K HA -0.194 4.128 4.320 0.004 0.000 0.201 257 K C 2.064 178.703 176.600 0.064 0.000 1.048 257 K CA 1.157 57.530 56.287 0.145 0.000 0.956 257 K CB -0.271 32.328 32.500 0.165 0.000 0.746 257 K HN 0.439 nan 8.250 nan 0.000 0.461 258 Q N 0.341 120.184 119.800 0.073 0.000 2.123 258 Q HA -0.058 4.284 4.340 0.004 0.000 0.199 258 Q C -0.215 175.743 176.000 -0.071 0.000 0.966 258 Q CA 0.741 56.528 55.803 -0.028 0.000 0.845 258 Q CB 0.146 28.813 28.738 -0.118 0.000 0.907 258 Q HN 0.071 nan 8.270 nan 0.000 0.439 259 F N 1.400 121.295 119.950 -0.091 0.000 2.471 259 F HA 0.151 4.681 4.527 0.004 0.000 0.353 259 F C 0.681 176.346 175.800 -0.224 0.000 1.113 259 F CA -0.193 57.711 58.000 -0.160 0.000 1.262 259 F CB 0.612 39.434 39.000 -0.296 0.000 1.146 259 F HN -0.127 nan 8.300 nan 0.000 0.578 260 R N 4.056 124.492 120.500 -0.106 0.000 3.235 260 R HA 0.188 4.531 4.340 0.004 0.000 0.232 260 R C -0.752 175.549 176.300 0.003 0.000 1.475 260 R CA -0.507 55.556 56.100 -0.063 0.000 1.405 260 R CB -0.411 29.811 30.300 -0.130 0.000 1.266 260 R HN 0.420 nan 8.270 nan 0.000 0.650 261 L N 2.291 123.541 121.223 0.045 0.000 2.540 261 L HA 0.016 4.359 4.340 0.004 0.000 0.276 261 L C 0.859 177.857 176.870 0.213 0.000 1.212 261 L CA 0.340 55.197 54.840 0.028 0.000 0.893 261 L CB 0.022 41.924 42.059 -0.261 0.000 1.138 261 L HN 0.102 nan 8.230 nan 0.000 0.491 262 V N 7.218 127.211 119.914 0.130 0.000 2.617 262 V HA -0.038 4.084 4.120 0.004 0.000 0.304 262 V C -1.034 175.250 176.094 0.316 0.000 1.040 262 V CA -0.666 61.739 62.300 0.175 0.000 1.149 262 V CB 0.366 32.256 31.823 0.112 0.000 0.914 262 V HN 0.718 nan 8.190 nan 0.000 0.487 263 P HA -0.147 nan 4.420 nan 0.000 0.218 263 P C 1.314 178.834 177.300 0.367 0.000 1.146 263 P CA 1.043 64.404 63.100 0.435 0.000 0.813 263 P CB 0.164 32.043 31.700 0.299 0.000 0.778 264 K N -0.710 119.818 120.400 0.214 0.000 2.148 264 K HA -0.109 4.214 4.320 0.004 0.000 0.204 264 K C 2.233 178.903 176.600 0.117 0.000 1.050 264 K CA 1.137 57.495 56.287 0.118 0.000 0.942 264 K CB -0.593 31.952 32.500 0.075 0.000 0.724 264 K HN 0.152 nan 8.250 nan 0.000 0.446 265 Q N -0.566 119.298 119.800 0.105 0.000 2.079 265 Q HA -0.048 4.294 4.340 0.004 0.000 0.200 265 Q C 1.970 177.967 176.000 -0.004 0.000 0.974 265 Q CA 1.305 57.113 55.803 0.009 0.000 0.840 265 Q CB -0.234 28.453 28.738 -0.086 0.000 0.898 265 Q HN 0.349 nan 8.270 nan 0.000 0.430 266 F N 1.548 121.565 119.950 0.110 0.000 2.333 266 F HA -0.137 4.393 4.527 0.004 0.000 0.300 266 F C 1.465 177.301 175.800 0.060 0.000 1.083 266 F CA 0.870 58.925 58.000 0.091 0.000 1.395 266 F CB -0.067 38.991 39.000 0.096 0.000 1.056 266 F HN 0.046 nan 8.300 nan 0.000 0.529 267 D N -2.085 118.444 120.400 0.215 0.000 2.363 267 D HA -0.122 4.520 4.640 0.004 0.000 0.226 267 D C 1.406 177.766 176.300 0.100 0.000 1.020 267 D CA 0.740 54.809 54.000 0.115 0.000 0.892 267 D CB -0.155 40.670 40.800 0.043 0.000 0.900 267 D HN 0.379 nan 8.370 nan 0.000 0.531 268 Y N -0.294 119.976 120.300 -0.049 0.000 2.664 268 Y HA 0.110 4.662 4.550 0.004 0.000 0.278 268 Y C 1.623 177.441 175.900 -0.137 0.000 1.130 268 Y CA 0.100 58.132 58.100 -0.113 0.000 1.260 268 Y CB -0.042 38.306 38.460 -0.186 0.000 1.369 268 Y HN -0.235 nan 8.280 nan 0.000 0.499 269 L N -0.161 121.026 121.223 -0.060 0.000 1.988 269 L HA -0.142 4.200 4.340 0.004 0.000 0.207 269 L C 2.361 179.089 176.870 -0.236 0.000 1.071 269 L CA 1.697 56.436 54.840 -0.168 0.000 0.744 269 L CB -1.244 40.753 42.059 -0.103 0.000 0.893 269 L HN 0.122 nan 8.230 nan 0.000 0.433 270 V N -0.020 119.832 119.914 -0.104 0.000 2.407 270 V HA -0.256 3.867 4.120 0.004 0.000 0.248 270 V C 2.367 178.383 176.094 -0.130 0.000 1.055 270 V CA 1.755 63.998 62.300 -0.095 0.000 1.049 270 V CB -0.785 31.060 31.823 0.037 0.000 0.662 270 V HN 0.524 nan 8.190 nan 0.000 0.455 271 N N 0.341 118.968 118.700 -0.122 0.000 2.084 271 N HA -0.162 4.580 4.740 0.004 0.000 0.190 271 N C 1.885 177.279 175.510 -0.193 0.000 1.030 271 N CA 1.914 54.886 53.050 -0.130 0.000 0.849 271 N CB -0.312 38.112 38.487 -0.105 0.000 1.012 271 N HN 0.353 nan 8.380 nan 0.000 0.423 272 S N -0.839 114.669 115.700 -0.319 0.000 2.660 272 S HA 0.130 4.602 4.470 0.004 0.000 0.223 272 S C 1.511 175.981 174.600 -0.217 0.000 0.963 272 S CA -0.006 57.998 58.200 -0.325 0.000 0.932 272 S CB -0.323 62.530 63.200 -0.579 0.000 0.775 272 S HN 0.462 nan 8.310 nan 0.000 0.531 273 M N 0.862 120.317 119.600 -0.241 0.000 2.552 273 M HA 0.145 4.628 4.480 0.004 0.000 0.264 273 M C 1.982 178.211 176.300 -0.117 0.000 1.159 273 M CA 0.595 55.743 55.300 -0.253 0.000 1.176 273 M CB 0.032 32.341 32.600 -0.484 0.000 1.327 273 M HN 0.359 nan 8.290 nan 0.000 0.481 274 R N -0.797 119.640 120.500 -0.105 0.000 2.200 274 R HA 0.078 4.421 4.340 0.004 0.000 0.208 274 R C 1.291 177.565 176.300 -0.043 0.000 1.033 274 R CA 0.885 56.950 56.100 -0.059 0.000 1.000 274 R CB -0.499 29.770 30.300 -0.052 0.000 0.906 274 R HN 0.249 nan 8.270 nan 0.000 0.462 275 V N 1.109 120.989 119.914 -0.057 0.000 2.599 275 V HA -0.085 4.037 4.120 0.004 0.000 0.245 275 V C 2.259 178.336 176.094 -0.028 0.000 1.046 275 V CA 1.194 63.467 62.300 -0.044 0.000 1.065 275 V CB -0.172 31.615 31.823 -0.059 0.000 0.703 275 V HN 0.222 nan 8.190 nan 0.000 0.464 276 M N -0.017 119.568 119.600 -0.025 0.000 2.159 276 M HA -0.142 4.341 4.480 0.004 0.000 0.263 276 M C 1.947 178.256 176.300 0.014 0.000 1.063 276 M CA 2.026 57.328 55.300 0.003 0.000 1.110 276 M CB -0.561 32.064 32.600 0.041 0.000 1.374 276 M HN 0.296 nan 8.290 nan 0.000 0.411 277 M N -0.998 118.612 119.600 0.018 0.000 2.541 277 M HA -0.044 4.438 4.480 0.004 0.000 0.252 277 M C 1.168 177.474 176.300 0.009 0.000 1.125 277 M CA 0.888 56.199 55.300 0.019 0.000 1.091 277 M CB -0.232 32.384 32.600 0.028 0.000 1.420 277 M HN 0.225 nan 8.290 nan 0.000 0.486 278 D N 0.892 121.292 120.400 0.001 0.000 2.123 278 D HA -0.185 4.458 4.640 0.004 0.000 0.196 278 D C 1.690 177.992 176.300 0.004 0.000 0.992 278 D CA 1.542 55.541 54.000 -0.001 0.000 0.833 278 D CB 0.165 40.960 40.800 -0.009 0.000 0.954 278 D HN 0.232 nan 8.370 nan 0.000 0.455 279 R N -0.311 120.192 120.500 0.005 0.000 2.092 279 R HA 0.012 4.354 4.340 0.004 0.000 0.231 279 R C 2.460 178.770 176.300 0.017 0.000 1.119 279 R CA 0.550 56.655 56.100 0.009 0.000 0.970 279 R CB -0.700 29.605 30.300 0.007 0.000 0.864 279 R HN 0.131 nan 8.270 nan 0.000 0.440 280 V N 0.958 120.883 119.914 0.018 0.000 2.407 280 V HA -0.266 3.857 4.120 0.004 0.000 0.248 280 V C 2.131 178.249 176.094 0.040 0.000 1.055 280 V CA 1.848 64.165 62.300 0.029 0.000 1.049 280 V CB -0.448 31.387 31.823 0.021 0.000 0.662 280 V HN 0.282 nan 8.190 nan 0.000 0.455 281 R N -0.095 120.423 120.500 0.028 0.000 2.073 281 R HA -0.132 4.210 4.340 0.004 0.000 0.234 281 R C 2.405 178.718 176.300 0.021 0.000 1.134 281 R CA 1.992 58.108 56.100 0.027 0.000 0.952 281 R CB -0.787 29.522 30.300 0.015 0.000 0.850 281 R HN 0.487 nan 8.270 nan 0.000 0.433 282 T N 0.555 115.117 114.554 0.015 0.000 2.896 282 T HA -0.132 4.221 4.350 0.004 0.000 0.263 282 T C 1.725 176.434 174.700 0.016 0.000 1.050 282 T CA 1.041 63.146 62.100 0.008 0.000 1.140 282 T CB -0.121 68.750 68.868 0.004 0.000 0.877 282 T HN 0.134 nan 8.240 nan 0.000 0.457 283 Q N 1.397 121.215 119.800 0.029 0.000 2.181 283 Q HA -0.096 4.246 4.340 0.004 0.000 0.205 283 Q C 1.670 177.708 176.000 0.064 0.000 0.980 283 Q CA 1.531 57.359 55.803 0.043 0.000 0.862 283 Q CB -0.125 28.641 28.738 0.047 0.000 0.905 283 Q HN 0.591 nan 8.270 nan 0.000 0.429 284 E N -1.299 118.944 120.200 0.071 0.000 2.481 284 E HA 0.058 4.411 4.350 0.004 0.000 0.198 284 E C 1.513 178.089 176.600 -0.040 0.000 1.027 284 E CA -0.177 56.272 56.400 0.081 0.000 0.900 284 E CB 0.228 30.062 29.700 0.224 0.000 0.993 284 E HN 0.217 nan 8.360 nan 0.000 0.482 285 R N 0.607 121.091 120.500 -0.027 0.000 2.100 285 R HA -0.040 4.302 4.340 0.004 0.000 0.220 285 R C 1.726 177.978 176.300 -0.079 0.000 1.091 285 R CA 0.482 56.543 56.100 -0.066 0.000 0.986 285 R CB 0.141 30.418 30.300 -0.040 0.000 0.888 285 R HN 0.041 nan 8.270 nan 0.000 0.444 286 L N 1.506 122.706 121.223 -0.038 0.000 1.994 286 L HA -0.166 4.177 4.340 0.004 0.000 0.208 286 L C 2.329 179.180 176.870 -0.031 0.000 1.071 286 L CA 1.739 56.562 54.840 -0.028 0.000 0.745 286 L CB -0.683 41.377 42.059 0.001 0.000 0.892 286 L HN 0.317 nan 8.230 nan 0.000 0.431 287 I N -3.501 117.071 120.570 0.003 0.000 2.700 287 I HA -0.274 3.899 4.170 0.004 0.000 0.261 287 I C 2.373 178.465 176.117 -0.041 0.000 1.219 287 I CA 1.403 62.741 61.300 0.064 0.000 1.463 287 I CB -0.520 37.604 38.000 0.206 0.000 1.092 287 I HN 0.327 nan 8.210 nan 0.000 0.452 288 M N 2.238 121.708 119.600 -0.216 0.000 2.288 288 M HA -0.091 4.392 4.480 0.004 0.000 0.266 288 M C 1.726 177.761 176.300 -0.441 0.000 1.072 288 M CA 1.585 56.567 55.300 -0.529 0.000 1.132 288 M CB 0.095 32.408 32.600 -0.478 0.000 1.386 288 M HN 0.275 nan 8.290 nan 0.000 0.432 289 K N -0.424 119.835 120.400 -0.235 0.000 2.358 289 K HA 0.192 4.514 4.320 0.004 0.000 0.197 289 K C 0.839 177.375 176.600 -0.107 0.000 1.025 289 K CA 0.478 56.661 56.287 -0.173 0.000 1.104 289 K CB -0.362 32.064 32.500 -0.122 0.000 0.855 289 K HN 0.364 nan 8.250 nan 0.000 0.531 290 L N 0.539 121.717 121.223 -0.074 0.000 2.607 290 L HA 0.168 4.510 4.340 0.004 0.000 0.228 290 L C 1.120 178.002 176.870 0.020 0.000 1.123 290 L CA -0.067 54.769 54.840 -0.007 0.000 0.890 290 L CB 0.030 42.109 42.059 0.034 0.000 1.103 290 L HN 0.576 nan 8.230 nan 0.000 0.468 291 C N -5.701 113.580 119.300 -0.031 0.000 3.484 291 C HA 0.256 4.718 4.460 0.004 0.000 0.543 291 C C 2.050 176.976 174.990 -0.106 0.000 1.395 291 C CA -0.176 58.844 59.018 0.003 0.000 2.412 291 C CB -0.151 27.658 27.740 0.115 0.000 3.532 291 C HN 0.074 nan 8.230 nan 0.000 0.584 292 V N 1.693 121.472 119.914 -0.225 0.000 2.446 292 V HA -0.023 4.100 4.120 0.004 0.000 0.244 292 V C 2.743 178.734 176.094 -0.172 0.000 1.039 292 V CA 2.635 64.779 62.300 -0.261 0.000 1.045 292 V CB -0.352 31.245 31.823 -0.375 0.000 0.681 292 V HN 0.604 nan 8.190 nan 0.000 0.459 293 E N -0.236 119.880 120.200 -0.140 0.000 2.166 293 E HA -0.090 4.263 4.350 0.004 0.000 0.192 293 E C 2.143 178.710 176.600 -0.055 0.000 0.967 293 E CA 0.954 57.298 56.400 -0.093 0.000 0.840 293 E CB 0.032 29.680 29.700 -0.088 0.000 0.795 293 E HN 0.587 nan 8.360 nan 0.000 0.470 294 Q N -0.702 119.073 119.800 -0.041 0.000 2.036 294 Q HA -0.025 4.318 4.340 0.004 0.000 0.195 294 Q C 1.537 177.546 176.000 0.015 0.000 0.971 294 Q CA 1.622 57.421 55.803 -0.006 0.000 0.826 294 Q CB -0.146 28.597 28.738 0.008 0.000 0.896 294 Q HN 0.397 nan 8.270 nan 0.000 0.449 295 C N 1.718 121.034 119.300 0.026 0.000 2.576 295 C HA 0.206 4.669 4.460 0.004 0.000 0.267 295 C C 0.198 175.217 174.990 0.049 0.000 1.364 295 C CA -0.422 58.637 59.018 0.069 0.000 1.723 295 C CB -0.717 27.094 27.740 0.118 0.000 1.778 295 C HN 0.462 nan 8.230 nan 0.000 0.572 296 K N 0.988 121.374 120.400 -0.024 0.000 5.829 296 K HA -0.198 4.125 4.320 0.004 0.000 0.459 296 K C -0.830 175.658 176.600 -0.186 0.000 1.139 296 K CA 0.726 56.971 56.287 -0.071 0.000 1.349 296 K CB -1.039 31.454 32.500 -0.012 0.000 1.801 296 K HN 0.693 nan 8.250 nan 0.000 0.385 297 M N 5.288 124.709 119.600 -0.298 0.000 2.259 297 M HA 0.405 4.888 4.480 0.004 0.000 0.304 297 M C -2.376 173.669 176.300 -0.424 0.000 1.019 297 M CA -1.891 53.065 55.300 -0.574 0.000 0.922 297 M CB 1.789 34.059 32.600 -0.551 0.000 1.600 297 M HN 0.038 nan 8.290 nan 0.000 0.433 298 P HA 0.061 nan 4.420 nan 0.000 0.267 298 P C -0.279 176.928 177.300 -0.153 0.000 1.200 298 P CA -0.137 62.823 63.100 -0.234 0.000 0.772 298 P CB 0.496 32.084 31.700 -0.186 0.000 0.855 299 K N 2.445 122.795 120.400 -0.084 0.000 2.283 299 K HA -0.130 4.193 4.320 0.004 0.000 0.202 299 K C 1.407 178.024 176.600 0.029 0.000 1.048 299 K CA 1.402 57.675 56.287 -0.022 0.000 0.948 299 K CB -0.215 32.271 32.500 -0.024 0.000 0.742 299 K HN 0.596 nan 8.250 nan 0.000 0.458 300 K N -0.157 120.247 120.400 0.007 0.000 2.459 300 K HA 0.071 4.394 4.320 0.004 0.000 0.193 300 K C 0.654 177.284 176.600 0.050 0.000 1.030 300 K CA 0.660 56.965 56.287 0.031 0.000 1.026 300 K CB 0.133 32.648 32.500 0.025 0.000 0.809 300 K HN -0.108 nan 8.250 nan 0.000 0.504 301 N N -0.251 118.467 118.700 0.031 0.000 2.205 301 N HA 0.075 4.818 4.740 0.004 0.000 0.201 301 N C 0.032 175.621 175.510 0.131 0.000 1.128 301 N CA 0.106 53.193 53.050 0.062 0.000 0.867 301 N CB 0.239 38.685 38.487 -0.068 0.000 0.996 301 N HN 0.228 nan 8.380 nan 0.000 0.503 302 F N -0.069 119.863 119.950 -0.030 0.000 2.740 302 F HA 0.428 4.957 4.527 0.004 0.000 0.304 302 F C 1.387 177.209 175.800 0.037 0.000 1.098 302 F CA -0.144 57.861 58.000 0.008 0.000 1.258 302 F CB 0.489 39.446 39.000 -0.071 0.000 1.061 302 F HN -0.130 nan 8.300 nan 0.000 0.598 303 I N -0.405 120.218 120.570 0.089 0.000 3.578 303 I HA -0.044 4.128 4.170 0.004 0.000 0.295 303 I C 1.415 177.522 176.117 -0.017 0.000 1.280 303 I CA 0.991 62.308 61.300 0.027 0.000 1.347 303 I CB 0.074 38.115 38.000 0.067 0.000 1.051 303 I HN 0.161 nan 8.210 nan 0.000 0.460 304 T N -0.366 114.187 114.554 -0.002 0.000 3.054 304 T HA 0.273 4.626 4.350 0.004 0.000 0.255 304 T C 1.229 175.935 174.700 0.010 0.000 1.035 304 T CA 0.109 62.215 62.100 0.011 0.000 0.941 304 T CB 0.227 69.122 68.868 0.045 0.000 1.026 304 T HN 0.258 nan 8.240 nan 0.000 0.533 305 L N -1.454 119.752 121.223 -0.028 0.000 2.691 305 L HA 0.418 4.761 4.340 0.004 0.000 0.185 305 L C 1.680 178.491 176.870 -0.098 0.000 1.081 305 L CA 0.052 54.911 54.840 0.033 0.000 0.865 305 L CB -0.490 41.678 42.059 0.181 0.000 1.370 305 L HN 0.163 nan 8.230 nan 0.000 0.488 306 F N 1.591 121.180 119.950 -0.602 0.000 2.293 306 F HA -0.130 4.400 4.527 0.004 0.000 0.300 306 F C 2.142 177.560 175.800 -0.637 0.000 1.086 306 F CA 1.602 58.966 58.000 -1.060 0.000 1.375 306 F CB -0.101 37.795 39.000 -1.839 0.000 1.045 306 F HN -0.060 nan 8.300 nan 0.000 0.516 307 T N -0.167 114.174 114.554 -0.354 0.000 3.035 307 T HA 0.013 4.366 4.350 0.004 0.000 0.268 307 T C 2.093 176.647 174.700 -0.244 0.000 1.109 307 T CA 0.778 62.725 62.100 -0.254 0.000 1.119 307 T CB -0.856 67.947 68.868 -0.109 0.000 0.900 307 T HN 0.435 nan 8.240 nan 0.000 0.503 308 G N 1.795 110.461 108.800 -0.223 0.000 2.736 308 G HA2 -0.246 3.717 3.960 0.004 0.000 0.214 308 G HA3 -0.246 3.717 3.960 0.004 0.000 0.214 308 G C 1.250 176.055 174.900 -0.159 0.000 1.327 308 G CA 0.963 45.981 45.100 -0.137 0.000 0.818 308 G HN 0.550 nan 8.290 nan 0.000 0.611 309 N N 0.164 118.757 118.700 -0.179 0.000 2.317 309 N HA -0.034 4.708 4.740 0.004 0.000 0.199 309 N C 0.297 175.651 175.510 -0.260 0.000 1.145 309 N CA 0.815 53.776 53.050 -0.149 0.000 0.882 309 N CB 0.301 38.764 38.487 -0.041 0.000 1.113 309 N HN 0.502 nan 8.380 nan 0.000 0.486 310 E N -0.038 119.874 120.200 -0.480 0.000 2.257 310 E HA -0.260 4.093 4.350 0.004 0.000 0.224 310 E C -0.450 175.982 176.600 -0.279 0.000 1.286 310 E CA 1.099 57.034 56.400 -0.775 0.000 0.716 310 E CB -1.955 26.950 29.700 -1.324 0.000 1.159 310 E HN 0.295 nan 8.360 nan 0.000 0.367 311 T N -1.314 113.213 114.554 -0.045 0.000 3.330 311 T HA 0.110 4.462 4.350 0.004 0.000 0.240 311 T C 0.720 175.488 174.700 0.114 0.000 0.988 311 T CA 0.510 62.628 62.100 0.030 0.000 1.253 311 T CB 0.610 69.495 68.868 0.028 0.000 1.163 311 T HN 0.254 nan 8.240 nan 0.000 0.382 312 S N 0.646 116.425 115.700 0.133 0.000 2.713 312 S HA 0.241 4.714 4.470 0.004 0.000 0.277 312 S C -0.537 174.150 174.600 0.146 0.000 1.168 312 S CA -0.540 57.727 58.200 0.112 0.000 0.994 312 S CB 0.378 63.621 63.200 0.073 0.000 1.054 312 S HN 0.211 nan 8.310 nan 0.000 0.555 313 D N 1.312 121.732 120.400 0.034 0.000 2.663 313 D HA 0.142 4.785 4.640 0.004 0.000 0.243 313 D C 0.943 177.211 176.300 -0.053 0.000 1.218 313 D CA 0.245 54.194 54.000 -0.085 0.000 0.846 313 D CB -0.225 40.538 40.800 -0.061 0.000 1.014 313 D HN 0.468 nan 8.370 nan 0.000 0.476 314 T N -0.924 113.659 114.554 0.048 0.000 3.067 314 T HA -0.037 4.316 4.350 0.004 0.000 0.257 314 T C 1.440 176.218 174.700 0.130 0.000 1.105 314 T CA 0.352 62.500 62.100 0.080 0.000 1.104 314 T CB -0.023 68.907 68.868 0.102 0.000 0.925 314 T HN 0.501 nan 8.240 nan 0.000 0.498 315 W N -0.915 120.441 121.300 0.093 0.000 2.683 315 W HA 0.196 4.858 4.660 0.004 0.000 0.267 315 W C 1.512 178.129 176.519 0.163 0.000 1.243 315 W CA -0.333 57.068 57.345 0.094 0.000 1.380 315 W CB -1.048 28.449 29.460 0.061 0.000 1.063 315 W HN 0.243 nan 8.180 nan 0.000 0.599 316 F N 3.564 122.951 119.950 -0.937 0.000 2.149 316 F HA -0.048 4.482 4.527 0.004 0.000 0.294 316 F C 1.984 177.588 175.800 -0.326 0.000 1.095 316 F CA 1.951 59.440 58.000 -0.852 0.000 1.276 316 F CB -0.616 37.729 39.000 -1.092 0.000 1.023 316 F HN -0.306 nan 8.300 nan 0.000 0.480 317 N N 0.776 119.408 118.700 -0.114 0.000 2.381 317 N HA -0.088 4.655 4.740 0.004 0.000 0.182 317 N C 1.755 177.201 175.510 -0.108 0.000 1.025 317 N CA 1.148 54.143 53.050 -0.091 0.000 0.888 317 N CB -0.652 37.839 38.487 0.007 0.000 0.965 317 N HN 0.409 nan 8.380 nan 0.000 0.438 318 A N 0.243 123.025 122.820 -0.063 0.000 2.119 318 A HA 0.271 4.594 4.320 0.004 0.000 0.216 318 A C 2.219 179.787 177.584 -0.026 0.000 1.152 318 A CA 1.190 53.219 52.037 -0.013 0.000 0.708 318 A CB -0.343 18.689 19.000 0.054 0.000 0.805 318 A HN 0.272 nan 8.150 nan 0.000 0.460 319 A N 0.045 122.822 122.820 -0.072 0.000 1.872 319 A HA 0.050 4.373 4.320 0.004 0.000 0.214 319 A C 1.876 179.347 177.584 -0.189 0.000 1.187 319 A CA 1.454 53.474 52.037 -0.029 0.000 0.614 319 A CB -0.466 18.552 19.000 0.030 0.000 0.826 319 A HN 0.372 nan 8.150 nan 0.000 0.442 320 I N 0.294 120.700 120.570 -0.273 0.000 2.315 320 I HA -0.148 4.025 4.170 0.004 0.000 0.248 320 I C 2.564 178.590 176.117 -0.153 0.000 1.117 320 I CA 1.298 62.459 61.300 -0.233 0.000 1.404 320 I CB -0.339 37.523 38.000 -0.231 0.000 1.071 320 I HN 0.271 nan 8.210 nan 0.000 0.419 321 A N -0.501 122.248 122.820 -0.119 0.000 2.239 321 A HA -0.040 4.282 4.320 0.004 0.000 0.209 321 A C 2.114 179.641 177.584 -0.094 0.000 1.171 321 A CA 0.504 52.493 52.037 -0.081 0.000 0.768 321 A CB -0.825 18.146 19.000 -0.049 0.000 0.790 321 A HN 0.448 nan 8.150 nan 0.000 0.478 322 M N 0.597 120.111 119.600 -0.144 0.000 2.494 322 M HA 0.015 4.497 4.480 0.004 0.000 0.232 322 M C 0.500 176.672 176.300 -0.213 0.000 1.137 322 M CA 0.546 55.753 55.300 -0.154 0.000 1.012 322 M CB -0.415 32.091 32.600 -0.157 0.000 1.567 322 M HN 0.641 nan 8.290 nan 0.000 0.486 323 N N 0.355 118.932 118.700 -0.205 0.000 2.702 323 N HA -0.201 4.542 4.740 0.004 0.000 0.255 323 N C -1.409 173.939 175.510 -0.270 0.000 0.983 323 N CA 0.852 53.785 53.050 -0.194 0.000 0.768 323 N CB -1.483 36.933 38.487 -0.118 0.000 0.918 323 N HN 0.228 nan 8.380 nan 0.000 0.540 324 K N -0.706 119.403 120.400 -0.484 0.000 2.098 324 K HA 0.334 4.657 4.320 0.004 0.000 0.258 324 K C -1.543 174.732 176.600 -0.542 0.000 0.973 324 K CA -2.291 53.599 56.287 -0.663 0.000 0.898 324 K CB 0.856 32.487 32.500 -1.448 0.000 1.057 324 K HN -0.068 nan 8.250 nan 0.000 0.447 325 P HA -0.105 nan 4.420 nan 0.000 0.223 325 P C 0.598 177.886 177.300 -0.020 0.000 1.144 325 P CA 1.154 64.190 63.100 -0.108 0.000 0.783 325 P CB 0.084 31.795 31.700 0.018 0.000 0.771 326 W N -1.712 119.599 121.300 0.018 0.000 3.058 326 W HA 0.296 4.959 4.660 0.004 0.000 0.306 326 W C 1.173 177.700 176.519 0.014 0.000 1.188 326 W CA 0.525 57.881 57.345 0.019 0.000 1.651 326 W CB -1.263 28.209 29.460 0.019 0.000 1.051 326 W HN 0.002 nan 8.180 nan 0.000 0.592 327 S N 0.963 116.422 115.700 -0.401 0.000 2.428 327 S HA -0.147 4.326 4.470 0.004 0.000 0.230 327 S C 1.027 175.597 174.600 -0.050 0.000 1.014 327 S CA 0.943 58.950 58.200 -0.322 0.000 0.957 327 S CB -0.528 62.329 63.200 -0.572 0.000 0.784 327 S HN 0.072 nan 8.310 nan 0.000 0.499 328 E N 1.126 121.339 120.200 0.021 0.000 2.296 328 E HA 0.228 4.580 4.350 0.004 0.000 0.196 328 E C 0.465 177.198 176.600 0.221 0.000 1.143 328 E CA 0.096 56.598 56.400 0.171 0.000 1.145 328 E CB 0.169 29.892 29.700 0.038 0.000 1.215 328 E HN 0.683 nan 8.360 nan 0.000 0.447 329 K N -0.519 119.998 120.400 0.196 0.000 2.464 329 K HA 0.155 4.478 4.320 0.004 0.000 0.206 329 K C 1.187 177.879 176.600 0.153 0.000 1.186 329 K CA -0.121 56.271 56.287 0.174 0.000 0.990 329 K CB 0.581 33.181 32.500 0.167 0.000 1.003 329 K HN -0.058 nan 8.250 nan 0.000 0.562 330 L N 1.340 122.610 121.223 0.078 0.000 2.551 330 L HA -0.031 4.312 4.340 0.004 0.000 0.228 330 L C 1.718 178.624 176.870 0.061 0.000 1.153 330 L CA 1.231 56.097 54.840 0.044 0.000 0.851 330 L CB -0.626 41.332 42.059 -0.167 0.000 0.959 330 L HN 0.260 nan 8.230 nan 0.000 0.451 331 H N -0.927 118.217 119.070 0.125 0.000 2.529 331 H HA 0.028 4.586 4.556 0.004 0.000 0.277 331 H C 0.551 175.941 175.328 0.103 0.000 0.999 331 H CA 0.784 56.904 56.048 0.120 0.000 1.256 331 H CB 0.283 30.082 29.762 0.061 0.000 1.402 331 H HN 0.354 nan 8.280 nan 0.000 0.566 332 D N 0.215 120.731 120.400 0.194 0.000 2.342 332 D HA 0.037 4.679 4.640 0.004 0.000 0.221 332 D C 1.248 177.613 176.300 0.109 0.000 1.101 332 D CA 0.158 54.236 54.000 0.130 0.000 0.837 332 D CB 0.964 41.827 40.800 0.106 0.000 0.938 332 D HN 0.145 nan 8.370 nan 0.000 0.508 333 V N -0.150 119.841 119.914 0.130 0.000 3.623 333 V HA -0.064 4.058 4.120 0.004 0.000 0.283 333 V C 1.751 177.900 176.094 0.091 0.000 1.643 333 V CA 0.868 63.233 62.300 0.107 0.000 1.121 333 V CB 0.140 32.036 31.823 0.121 0.000 0.933 333 V HN 0.128 nan 8.190 nan 0.000 0.420 334 S N -0.229 115.544 115.700 0.122 0.000 2.400 334 S HA -0.233 4.240 4.470 0.004 0.000 0.232 334 S C 1.461 176.005 174.600 -0.093 0.000 1.025 334 S CA 1.881 60.078 58.200 -0.005 0.000 0.993 334 S CB -0.318 62.966 63.200 0.141 0.000 0.808 334 S HN 0.775 nan 8.310 nan 0.000 0.478 335 E N 1.369 121.561 120.200 -0.013 0.000 2.107 335 E HA -0.107 4.246 4.350 0.004 0.000 0.191 335 E C 2.235 178.844 176.600 0.015 0.000 0.982 335 E CA 1.306 57.700 56.400 -0.010 0.000 0.809 335 E CB -0.162 29.538 29.700 0.001 0.000 0.756 335 E HN 0.733 nan 8.360 nan 0.000 0.459 336 E N 0.500 120.708 120.200 0.014 0.000 2.107 336 E HA -0.110 4.243 4.350 0.004 0.000 0.191 336 E C 2.188 178.795 176.600 0.012 0.000 0.982 336 E CA 0.805 57.218 56.400 0.022 0.000 0.809 336 E CB 0.156 29.874 29.700 0.030 0.000 0.756 336 E HN 0.060 nan 8.360 nan 0.000 0.459 337 V N 0.759 120.652 119.914 -0.035 0.000 2.453 337 V HA -0.239 3.883 4.120 0.004 0.000 0.247 337 V C 2.192 178.226 176.094 -0.100 0.000 1.048 337 V CA 2.054 64.307 62.300 -0.078 0.000 1.049 337 V CB -0.563 31.097 31.823 -0.270 0.000 0.672 337 V HN 0.303 nan 8.190 nan 0.000 0.457 338 H N 0.504 119.443 119.070 -0.218 0.000 2.321 338 H HA -0.109 4.450 4.556 0.004 0.000 0.300 338 H C 2.482 177.770 175.328 -0.067 0.000 1.087 338 H CA 1.699 57.648 56.048 -0.165 0.000 1.319 338 H CB 0.095 29.763 29.762 -0.155 0.000 1.379 338 H HN 0.079 nan 8.280 nan 0.000 0.501 339 R N 0.165 120.702 120.500 0.062 0.000 2.115 339 R HA 0.055 4.398 4.340 0.004 0.000 0.230 339 R C 2.137 178.433 176.300 -0.006 0.000 1.111 339 R CA 0.973 57.092 56.100 0.031 0.000 0.976 339 R CB -0.767 29.567 30.300 0.056 0.000 0.870 339 R HN 0.447 nan 8.270 nan 0.000 0.445 340 A N 0.630 123.454 122.820 0.007 0.000 2.238 340 A HA 0.036 4.358 4.320 0.004 0.000 0.208 340 A C 1.857 179.468 177.584 0.045 0.000 1.177 340 A CA 0.386 52.442 52.037 0.032 0.000 0.804 340 A CB -0.102 18.932 19.000 0.055 0.000 0.823 340 A HN 0.133 nan 8.150 nan 0.000 0.482 341 L N -1.315 119.901 121.223 -0.010 0.000 2.445 341 L HA 0.061 4.404 4.340 0.004 0.000 0.207 341 L C 2.240 179.074 176.870 -0.059 0.000 1.053 341 L CA 1.675 56.517 54.840 0.004 0.000 0.841 341 L CB -0.772 41.270 42.059 -0.028 0.000 1.074 341 L HN 0.618 nan 8.230 nan 0.000 0.479 342 Q N 0.452 120.158 119.800 -0.156 0.000 2.050 342 Q HA -0.285 4.058 4.340 0.004 0.000 0.202 342 Q C 2.101 178.072 176.000 -0.049 0.000 0.980 342 Q CA 2.092 57.816 55.803 -0.131 0.000 0.840 342 Q CB 0.001 28.637 28.738 -0.170 0.000 0.898 342 Q HN 0.338 nan 8.270 nan 0.000 0.424 343 K N 0.094 120.476 120.400 -0.030 0.000 2.211 343 K HA -0.102 4.221 4.320 0.004 0.000 0.203 343 K C 2.077 178.679 176.600 0.002 0.000 1.050 343 K CA 0.527 56.810 56.287 -0.006 0.000 0.945 343 K CB -0.081 32.421 32.500 0.003 0.000 0.732 343 K HN 0.289 nan 8.250 nan 0.000 0.451 344 L N 1.319 122.548 121.223 0.009 0.000 2.093 344 L HA -0.159 4.184 4.340 0.004 0.000 0.208 344 L C 1.763 178.638 176.870 0.007 0.000 1.085 344 L CA 1.724 56.578 54.840 0.023 0.000 0.755 344 L CB -0.575 41.519 42.059 0.058 0.000 0.904 344 L HN 0.361 nan 8.230 nan 0.000 0.435 345 Q N -0.710 119.091 119.800 0.001 0.000 2.224 345 Q HA -0.264 4.079 4.340 0.004 0.000 0.203 345 Q C 2.028 178.023 176.000 -0.009 0.000 0.970 345 Q CA 1.388 57.188 55.803 -0.005 0.000 0.865 345 Q CB -0.046 28.692 28.738 -0.001 0.000 0.922 345 Q HN 0.611 nan 8.270 nan 0.000 0.445 346 Q N 0.940 120.736 119.800 -0.006 0.000 2.084 346 Q HA -0.186 4.156 4.340 0.004 0.000 0.202 346 Q C 1.934 177.928 176.000 -0.010 0.000 0.978 346 Q CA 1.246 57.047 55.803 -0.004 0.000 0.844 346 Q CB -0.004 28.735 28.738 0.000 0.000 0.898 346 Q HN 0.440 nan 8.270 nan 0.000 0.426 347 I N 0.364 120.927 120.570 -0.012 0.000 2.315 347 I HA -0.212 3.960 4.170 0.004 0.000 0.248 347 I C 2.445 178.537 176.117 -0.043 0.000 1.117 347 I CA 1.200 62.489 61.300 -0.018 0.000 1.404 347 I CB -0.433 37.561 38.000 -0.010 0.000 1.071 347 I HN 0.366 nan 8.210 nan 0.000 0.419 348 E N 1.300 121.466 120.200 -0.057 0.000 2.110 348 E HA -0.301 4.051 4.350 0.004 0.000 0.193 348 E C 2.027 178.555 176.600 -0.120 0.000 0.988 348 E CA 1.496 57.829 56.400 -0.111 0.000 0.804 348 E CB 0.118 29.742 29.700 -0.126 0.000 0.745 348 E HN 0.344 nan 8.360 nan 0.000 0.458 349 E N 0.932 121.097 120.200 -0.058 0.000 2.152 349 E HA -0.183 4.169 4.350 0.004 0.000 0.192 349 E C 1.794 178.376 176.600 -0.029 0.000 0.983 349 E CA 1.300 57.687 56.400 -0.022 0.000 0.818 349 E CB -0.075 29.631 29.700 0.009 0.000 0.758 349 E HN 0.362 nan 8.360 nan 0.000 0.467 350 E N -0.635 119.545 120.200 -0.032 0.000 2.106 350 E HA -0.168 4.185 4.350 0.004 0.000 0.192 350 E C 1.693 178.259 176.600 -0.056 0.000 0.984 350 E CA 1.797 58.181 56.400 -0.026 0.000 0.806 350 E CB -0.050 29.642 29.700 -0.013 0.000 0.750 350 E HN 0.480 nan 8.360 nan 0.000 0.458 351 T N -3.423 111.074 114.554 -0.095 0.000 2.814 351 T HA 0.157 4.510 4.350 0.004 0.000 0.254 351 T C 1.654 176.236 174.700 -0.196 0.000 1.037 351 T CA 0.930 62.925 62.100 -0.175 0.000 1.143 351 T CB -0.032 68.725 68.868 -0.186 0.000 0.866 351 T HN 0.332 nan 8.240 nan 0.000 0.431 352 G N 0.908 109.612 108.800 -0.161 0.000 2.144 352 G HA2 -0.058 3.905 3.960 0.004 0.000 0.218 352 G HA3 -0.058 3.905 3.960 0.004 0.000 0.218 352 G C -0.329 174.482 174.900 -0.149 0.000 0.988 352 G CA 0.013 45.043 45.100 -0.116 0.000 0.659 352 G HN 0.639 nan 8.290 nan 0.000 0.522 353 L N 0.196 121.278 121.223 -0.235 0.000 2.279 353 L HA 0.769 5.111 4.340 0.004 0.000 0.262 353 L C 0.766 177.456 176.870 -0.300 0.000 1.019 353 L CA -0.847 53.868 54.840 -0.207 0.000 0.823 353 L CB 1.244 43.206 42.059 -0.162 0.000 1.358 353 L HN 0.030 nan 8.230 nan 0.000 0.432 354 T N 1.027 115.467 114.554 -0.191 0.000 2.884 354 T HA 0.289 4.641 4.350 0.004 0.000 0.298 354 T C 1.713 176.332 174.700 -0.136 0.000 0.998 354 T CA -0.110 61.886 62.100 -0.173 0.000 1.124 354 T CB 0.368 69.201 68.868 -0.059 0.000 0.931 354 T HN 0.394 nan 8.240 nan 0.000 0.531 355 I N 1.419 121.902 120.570 -0.145 0.000 2.567 355 I HA -0.136 4.036 4.170 0.004 0.000 0.257 355 I C 2.413 178.476 176.117 -0.089 0.000 1.184 355 I CA 1.128 62.361 61.300 -0.112 0.000 1.451 355 I CB -0.225 37.698 38.000 -0.127 0.000 1.089 355 I HN 0.593 nan 8.210 nan 0.000 0.441 356 E N 1.488 121.633 120.200 -0.091 0.000 2.140 356 E HA -0.193 4.160 4.350 0.004 0.000 0.191 356 E C 2.161 178.736 176.600 -0.042 0.000 0.973 356 E CA 1.008 57.364 56.400 -0.073 0.000 0.829 356 E CB -0.018 29.634 29.700 -0.081 0.000 0.781 356 E HN 0.641 nan 8.360 nan 0.000 0.466 357 Q N -0.224 119.554 119.800 -0.038 0.000 2.302 357 Q HA 0.044 4.387 4.340 0.004 0.000 0.202 357 Q C 2.092 178.088 176.000 -0.006 0.000 0.936 357 Q CA 1.030 56.822 55.803 -0.018 0.000 0.886 357 Q CB -0.205 28.524 28.738 -0.014 0.000 0.986 357 Q HN 0.184 nan 8.270 nan 0.000 0.487 358 V N 1.360 121.265 119.914 -0.015 0.000 2.594 358 V HA -0.230 3.893 4.120 0.004 0.000 0.253 358 V C 2.190 178.300 176.094 0.027 0.000 1.069 358 V CA 2.229 64.536 62.300 0.012 0.000 1.082 358 V CB -0.220 31.599 31.823 -0.006 0.000 0.680 358 V HN 0.313 nan 8.190 nan 0.000 0.469 359 K N 0.365 120.771 120.400 0.009 0.000 2.228 359 K HA -0.089 4.234 4.320 0.004 0.000 0.202 359 K C 1.573 178.181 176.600 0.014 0.000 1.051 359 K CA 1.609 57.903 56.287 0.011 0.000 0.960 359 K CB -0.395 32.107 32.500 0.004 0.000 0.743 359 K HN 0.513 nan 8.250 nan 0.000 0.458 360 D N 0.104 120.512 120.400 0.013 0.000 2.178 360 D HA -0.112 4.531 4.640 0.004 0.000 0.202 360 D C 1.598 177.911 176.300 0.023 0.000 0.974 360 D CA 0.869 54.877 54.000 0.015 0.000 0.841 360 D CB -0.051 40.756 40.800 0.012 0.000 0.953 360 D HN 0.170 nan 8.370 nan 0.000 0.478 361 I N 0.965 121.555 120.570 0.033 0.000 2.252 361 I HA -0.192 3.980 4.170 0.004 0.000 0.245 361 I C 1.992 178.124 176.117 0.025 0.000 1.102 361 I CA 1.016 62.341 61.300 0.042 0.000 1.385 361 I CB -0.366 37.679 38.000 0.075 0.000 1.064 361 I HN -0.063 nan 8.210 nan 0.000 0.414 362 N N 0.880 119.591 118.700 0.018 0.000 2.333 362 N HA -0.151 4.592 4.740 0.004 0.000 0.178 362 N C 1.913 177.425 175.510 0.004 0.000 1.018 362 N CA 0.869 53.921 53.050 0.003 0.000 0.882 362 N CB -0.049 38.437 38.487 -0.001 0.000 0.984 362 N HN 0.285 nan 8.380 nan 0.000 0.434 363 R N 1.007 121.512 120.500 0.008 0.000 2.152 363 R HA -0.054 4.289 4.340 0.004 0.000 0.232 363 R C 1.790 178.094 176.300 0.006 0.000 1.117 363 R CA 1.533 57.636 56.100 0.006 0.000 0.981 363 R CB -0.680 29.624 30.300 0.007 0.000 0.870 363 R HN 0.366 nan 8.270 nan 0.000 0.451 364 R N -0.240 120.266 120.500 0.010 0.000 2.300 364 R HA 0.282 4.624 4.340 0.004 0.000 0.199 364 R C 1.568 177.874 176.300 0.010 0.000 0.920 364 R CA 0.546 56.653 56.100 0.011 0.000 1.046 364 R CB -0.138 30.171 30.300 0.016 0.000 0.984 364 R HN 0.225 nan 8.270 nan 0.000 0.493 365 M N 0.679 120.284 119.600 0.008 0.000 2.388 365 M HA 0.087 4.569 4.480 0.004 0.000 0.265 365 M C 1.228 177.528 176.300 0.001 0.000 1.088 365 M CA 1.014 56.318 55.300 0.006 0.000 1.134 365 M CB 0.283 32.884 32.600 0.002 0.000 1.384 365 M HN 0.109 nan 8.290 nan 0.000 0.447 366 S N 0.548 116.247 115.700 -0.001 0.000 2.561 366 S HA 0.078 4.551 4.470 0.004 0.000 0.225 366 S C 1.670 176.268 174.600 -0.003 0.000 0.977 366 S CA 0.501 58.699 58.200 -0.003 0.000 0.926 366 S CB 0.005 63.203 63.200 -0.003 0.000 0.769 366 S HN 0.312 nan 8.310 nan 0.000 0.533 367 I N 0.999 121.568 120.570 -0.001 0.000 2.585 367 I HA 0.087 4.259 4.170 0.004 0.000 0.254 367 I C 2.505 178.620 176.117 -0.003 0.000 1.129 367 I CA 0.949 62.248 61.300 -0.002 0.000 1.455 367 I CB -1.753 36.248 38.000 0.001 0.000 1.111 367 I HN 0.317 nan 8.210 nan 0.000 0.433 368 G N 1.553 110.352 108.800 -0.002 0.000 2.430 368 G HA2 -0.187 3.776 3.960 0.004 0.000 0.216 368 G HA3 -0.187 3.776 3.960 0.004 0.000 0.216 368 G C 1.431 176.325 174.900 -0.010 0.000 1.146 368 G CA 0.586 45.683 45.100 -0.005 0.000 0.793 368 G HN 0.608 nan 8.290 nan 0.000 0.537 369 E N 0.275 120.470 120.200 -0.009 0.000 2.285 369 E HA 0.289 4.642 4.350 0.004 0.000 0.194 369 E C 2.354 178.948 176.600 -0.011 0.000 0.997 369 E CA 0.708 57.101 56.400 -0.011 0.000 0.845 369 E CB -0.113 29.582 29.700 -0.008 0.000 0.782 369 E HN 0.294 nan 8.360 nan 0.000 0.491 370 A N 2.054 124.869 122.820 -0.009 0.000 1.935 370 A HA -0.058 4.264 4.320 0.004 0.000 0.214 370 A C 2.169 179.746 177.584 -0.012 0.000 1.178 370 A CA 1.173 53.204 52.037 -0.010 0.000 0.640 370 A CB -0.320 18.675 19.000 -0.008 0.000 0.825 370 A HN 0.161 nan 8.150 nan 0.000 0.447 371 K N -0.295 120.097 120.400 -0.012 0.000 2.283 371 K HA 0.030 4.353 4.320 0.004 0.000 0.202 371 K C 1.827 178.416 176.600 -0.018 0.000 1.048 371 K CA 1.011 57.289 56.287 -0.015 0.000 0.948 371 K CB -0.174 32.318 32.500 -0.013 0.000 0.742 371 K HN 0.382 nan 8.250 nan 0.000 0.458 372 A N 0.847 123.657 122.820 -0.017 0.000 1.956 372 A HA -0.001 4.321 4.320 0.004 0.000 0.212 372 A C 2.021 179.594 177.584 -0.018 0.000 1.188 372 A CA 0.415 52.442 52.037 -0.018 0.000 0.675 372 A CB -0.308 18.681 19.000 -0.018 0.000 0.845 372 A HN 0.271 nan 8.150 nan 0.000 0.455 373 R N -0.076 120.414 120.500 -0.016 0.000 2.070 373 R HA -0.133 4.209 4.340 0.004 0.000 0.232 373 R C 2.388 178.678 176.300 -0.017 0.000 1.138 373 R CA 1.827 57.919 56.100 -0.014 0.000 0.936 373 R CB -0.328 29.965 30.300 -0.011 0.000 0.839 373 R HN 0.457 nan 8.270 nan 0.000 0.429 374 R N -0.138 120.351 120.500 -0.018 0.000 2.152 374 R HA -0.076 4.267 4.340 0.004 0.000 0.232 374 R C 1.879 178.163 176.300 -0.027 0.000 1.117 374 R CA 1.320 57.408 56.100 -0.020 0.000 0.981 374 R CB -0.169 30.120 30.300 -0.018 0.000 0.870 374 R HN 0.363 nan 8.270 nan 0.000 0.451 375 A N 0.498 123.300 122.820 -0.030 0.000 2.066 375 A HA -0.056 4.267 4.320 0.004 0.000 0.218 375 A C 1.554 179.109 177.584 -0.049 0.000 1.157 375 A CA 0.950 52.963 52.037 -0.041 0.000 0.670 375 A CB 0.025 19.001 19.000 -0.040 0.000 0.804 375 A HN 0.275 nan 8.150 nan 0.000 0.453 376 K N -0.482 119.895 120.400 -0.039 0.000 2.367 376 K HA 0.117 4.439 4.320 0.004 0.000 0.194 376 K C 1.128 177.706 176.600 -0.037 0.000 1.027 376 K CA 0.145 56.406 56.287 -0.042 0.000 1.075 376 K CB 0.246 32.733 32.500 -0.021 0.000 0.845 376 K HN 0.328 nan 8.250 nan 0.000 0.529 377 K N 1.016 121.398 120.400 -0.031 0.000 2.432 377 K HA -0.051 4.272 4.320 0.004 0.000 0.196 377 K C 1.013 177.596 176.600 -0.030 0.000 1.038 377 K CA 0.777 57.050 56.287 -0.023 0.000 0.986 377 K CB 0.252 32.741 32.500 -0.018 0.000 0.782 377 K HN 0.209 nan 8.250 nan 0.000 0.485 378 E N -0.032 120.141 120.200 -0.046 0.000 2.447 378 E HA 0.069 4.422 4.350 0.004 0.000 0.195 378 E C 1.466 178.023 176.600 -0.072 0.000 1.028 378 E CA 0.335 56.703 56.400 -0.053 0.000 0.876 378 E CB 0.291 29.956 29.700 -0.059 0.000 0.885 378 E HN 0.263 nan 8.360 nan 0.000 0.500 379 M N 0.318 119.863 119.600 -0.092 0.000 2.516 379 M HA 0.011 4.494 4.480 0.004 0.000 0.259 379 M C 1.709 177.986 176.300 -0.039 0.000 1.146 379 M CA 0.497 55.714 55.300 -0.137 0.000 1.122 379 M CB 0.777 33.209 32.600 -0.279 0.000 1.341 379 M HN 0.001 nan 8.290 nan 0.000 0.478 380 V N -2.580 117.329 119.914 -0.009 0.000 3.421 380 V HA 0.186 4.308 4.120 0.004 0.000 0.316 380 V C 0.958 177.063 176.094 0.019 0.000 1.347 380 V CA 0.525 62.842 62.300 0.029 0.000 1.183 380 V CB -0.635 31.204 31.823 0.028 0.000 1.092 380 V HN 0.473 nan 8.190 nan 0.000 0.433 381 E N 0.635 120.839 120.200 0.006 0.000 2.441 381 E HA 0.352 4.704 4.350 0.004 0.000 0.207 381 E C 1.856 178.461 176.600 0.009 0.000 0.803 381 E CA 0.780 57.184 56.400 0.006 0.000 1.240 381 E CB 0.607 30.305 29.700 -0.003 0.000 1.233 381 E HN 0.538 nan 8.360 nan 0.000 0.590 382 A N 0.688 123.509 122.820 0.002 0.000 2.251 382 A HA 0.117 4.440 4.320 0.004 0.000 0.209 382 A C 0.782 178.380 177.584 0.024 0.000 1.187 382 A CA 0.141 52.181 52.037 0.005 0.000 0.823 382 A CB -0.015 18.977 19.000 -0.013 0.000 0.846 382 A HN 0.120 nan 8.150 nan 0.000 0.486 383 N N -0.260 118.465 118.700 0.042 0.000 2.338 383 N HA 0.250 4.992 4.740 0.004 0.000 0.251 383 N C 0.595 176.148 175.510 0.070 0.000 1.199 383 N CA -0.008 53.089 53.050 0.077 0.000 0.879 383 N CB 0.438 39.012 38.487 0.145 0.000 1.159 383 N HN 0.392 nan 8.380 nan 0.000 0.514 384 L N -0.282 120.971 121.223 0.050 0.000 2.552 384 L HA 0.112 4.455 4.340 0.004 0.000 0.227 384 L C 1.876 178.775 176.870 0.049 0.000 1.146 384 L CA 0.498 55.364 54.840 0.044 0.000 0.858 384 L CB 0.052 42.131 42.059 0.034 0.000 0.969 384 L HN 0.049 nan 8.230 nan 0.000 0.451 385 R N -0.421 120.110 120.500 0.052 0.000 2.161 385 R HA -0.015 4.328 4.340 0.004 0.000 0.213 385 R C 1.825 178.161 176.300 0.059 0.000 1.055 385 R CA 0.649 56.781 56.100 0.055 0.000 0.996 385 R CB -0.058 30.271 30.300 0.049 0.000 0.901 385 R HN 0.195 nan 8.270 nan 0.000 0.456 386 L N -0.097 121.163 121.223 0.061 0.000 2.313 386 L HA -0.048 4.294 4.340 0.004 0.000 0.214 386 L C 2.058 178.960 176.870 0.053 0.000 1.119 386 L CA 0.968 55.844 54.840 0.060 0.000 0.809 386 L CB -0.166 41.932 42.059 0.065 0.000 0.933 386 L HN -0.079 nan 8.230 nan 0.000 0.449 387 V N -0.352 119.591 119.914 0.048 0.000 2.307 387 V HA -0.233 3.889 4.120 0.004 0.000 0.245 387 V C 2.229 178.350 176.094 0.045 0.000 1.045 387 V CA 1.726 64.045 62.300 0.032 0.000 1.024 387 V CB -0.341 31.491 31.823 0.014 0.000 0.651 387 V HN 0.331 nan 8.190 nan 0.000 0.449 388 I N -0.082 120.532 120.570 0.074 0.000 2.546 388 I HA -0.157 4.016 4.170 0.004 0.000 0.255 388 I C 2.650 178.846 176.117 0.132 0.000 1.163 388 I CA 1.242 62.625 61.300 0.137 0.000 1.457 388 I CB -0.432 37.673 38.000 0.175 0.000 1.092 388 I HN 0.312 nan 8.210 nan 0.000 0.434 389 S N 2.267 118.022 115.700 0.091 0.000 2.351 389 S HA -0.175 4.298 4.470 0.004 0.000 0.220 389 S C 1.853 176.500 174.600 0.079 0.000 1.035 389 S CA 1.818 60.063 58.200 0.076 0.000 1.031 389 S CB -0.267 62.970 63.200 0.061 0.000 0.928 389 S HN 0.478 nan 8.310 nan 0.000 0.433 390 I N 0.500 121.116 120.570 0.077 0.000 3.735 390 I HA 0.461 4.633 4.170 0.004 0.000 0.310 390 I C 1.420 177.612 176.117 0.124 0.000 1.270 390 I CA 0.237 61.587 61.300 0.084 0.000 1.207 390 I CB -0.565 37.476 38.000 0.069 0.000 1.013 390 I HN 0.219 nan 8.210 nan 0.000 0.452 391 A N 0.823 123.724 122.820 0.136 0.000 2.327 391 A HA 0.218 4.541 4.320 0.004 0.000 0.228 391 A C 1.644 179.367 177.584 0.232 0.000 1.275 391 A CA 0.040 52.185 52.037 0.180 0.000 0.875 391 A CB -0.541 18.555 19.000 0.161 0.000 0.925 391 A HN 0.460 nan 8.150 nan 0.000 0.493 392 K N -0.359 120.134 120.400 0.154 0.000 2.373 392 K HA 0.152 4.475 4.320 0.004 0.000 0.202 392 K C 0.707 177.327 176.600 0.032 0.000 1.025 392 K CA 0.079 56.425 56.287 0.100 0.000 1.115 392 K CB 0.401 32.937 32.500 0.059 0.000 0.858 392 K HN 0.327 nan 8.250 nan 0.000 0.525 393 K N -0.305 120.107 120.400 0.021 0.000 2.360 393 K HA 0.102 4.424 4.320 0.004 0.000 0.196 393 K C -0.146 176.189 176.600 -0.442 0.000 1.049 393 K CA 0.415 56.580 56.287 -0.203 0.000 1.049 393 K CB 0.583 32.933 32.500 -0.250 0.000 0.881 393 K HN 0.066 nan 8.250 nan 0.000 0.542 394 Y N 0.921 121.234 120.300 0.022 0.000 2.577 394 Y HA 0.062 4.615 4.550 0.004 0.000 0.307 394 Y C 1.185 177.113 175.900 0.047 0.000 0.940 394 Y CA -0.753 57.357 58.100 0.017 0.000 1.132 394 Y CB 0.173 38.629 38.460 -0.006 0.000 1.184 394 Y HN 0.033 nan 8.280 nan 0.000 0.611 395 T N -2.770 111.867 114.554 0.139 0.000 3.875 395 T HA -0.062 4.290 4.350 0.004 0.000 0.189 395 T C 0.796 175.561 174.700 0.109 0.000 0.742 395 T CA -0.001 62.188 62.100 0.148 0.000 2.566 395 T CB -0.363 68.562 68.868 0.094 0.000 1.859 395 T HN 0.207 nan 8.240 nan 0.000 0.318 396 N N 1.777 120.517 118.700 0.066 0.000 2.406 396 N HA 0.148 4.891 4.740 0.004 0.000 0.274 396 N C 0.350 175.883 175.510 0.039 0.000 1.249 396 N CA -0.044 53.035 53.050 0.048 0.000 0.951 396 N CB 0.551 39.053 38.487 0.025 0.000 1.241 396 N HN 0.627 nan 8.380 nan 0.000 0.485 397 R N 2.553 123.082 120.500 0.049 0.000 3.246 397 R HA 0.316 4.658 4.340 0.004 0.000 0.144 397 R C 0.935 177.256 176.300 0.036 0.000 0.772 397 R CA 1.154 57.280 56.100 0.042 0.000 1.364 397 R CB -0.120 30.220 30.300 0.067 0.000 1.665 397 R HN 0.469 nan 8.270 nan 0.000 0.520 398 G N -0.310 108.514 108.800 0.041 0.000 4.275 398 G HA2 0.168 4.131 3.960 0.004 0.000 0.153 398 G HA3 0.168 4.131 3.960 0.004 0.000 0.153 398 G C -1.312 173.605 174.900 0.027 0.000 0.977 398 G CA 0.176 45.293 45.100 0.028 0.000 0.809 398 G HN 0.061 nan 8.290 nan 0.000 0.528 399 L N 2.220 123.465 121.223 0.037 0.000 2.362 399 L HA 0.631 4.974 4.340 0.004 0.000 0.271 399 L C 0.488 177.388 176.870 0.050 0.000 1.002 399 L CA -1.081 53.777 54.840 0.029 0.000 0.818 399 L CB 1.794 43.859 42.059 0.011 0.000 1.298 399 L HN 0.416 nan 8.230 nan 0.000 0.420 400 Q N 2.141 121.970 119.800 0.048 0.000 2.535 400 Q HA 0.029 4.371 4.340 0.004 0.000 0.228 400 Q C 0.313 176.378 176.000 0.109 0.000 1.062 400 Q CA 0.117 55.970 55.803 0.083 0.000 0.967 400 Q CB 0.351 29.130 28.738 0.069 0.000 1.273 400 Q HN 0.699 nan 8.270 nan 0.000 0.554 401 F N 0.619 120.578 119.950 0.014 0.000 2.259 401 F HA -0.104 4.426 4.527 0.004 0.000 0.298 401 F C 1.599 177.406 175.800 0.012 0.000 1.088 401 F CA 0.735 58.745 58.000 0.016 0.000 1.358 401 F CB 0.136 39.146 39.000 0.016 0.000 1.040 401 F HN 0.599 nan 8.300 nan 0.000 0.505 402 L N 0.271 121.532 121.223 0.063 0.000 2.141 402 L HA -0.161 4.182 4.340 0.004 0.000 0.209 402 L C 0.824 177.631 176.870 -0.104 0.000 1.094 402 L CA 1.914 56.743 54.840 -0.019 0.000 0.763 402 L CB -1.034 41.055 42.059 0.051 0.000 0.908 402 L HN 0.108 nan 8.230 nan 0.000 0.437 403 D N -1.151 119.199 120.400 -0.082 0.000 2.340 403 D HA -0.009 4.634 4.640 0.004 0.000 0.217 403 D C 1.771 177.996 176.300 -0.126 0.000 1.081 403 D CA 0.043 53.992 54.000 -0.085 0.000 0.842 403 D CB 0.586 41.360 40.800 -0.042 0.000 0.934 403 D HN 0.182 nan 8.370 nan 0.000 0.511 404 L N 1.331 122.429 121.223 -0.208 0.000 2.102 404 L HA 0.018 4.361 4.340 0.004 0.000 0.202 404 L C 1.710 178.424 176.870 -0.259 0.000 1.076 404 L CA 1.142 55.847 54.840 -0.226 0.000 0.761 404 L CB -0.376 41.527 42.059 -0.261 0.000 0.921 404 L HN 0.017 nan 8.230 nan 0.000 0.444 405 I N -1.341 119.005 120.570 -0.374 0.000 3.334 405 I HA -0.155 4.017 4.170 0.004 0.000 0.282 405 I C 1.985 178.008 176.117 -0.157 0.000 1.313 405 I CA 1.035 62.177 61.300 -0.264 0.000 1.396 405 I CB -1.521 36.299 38.000 -0.300 0.000 1.054 405 I HN 0.609 nan 8.210 nan 0.000 0.495 406 Q N 1.782 121.495 119.800 -0.145 0.000 2.020 406 Q HA -0.188 4.155 4.340 0.004 0.000 0.202 406 Q C 1.649 177.605 176.000 -0.074 0.000 0.982 406 Q CA 1.849 57.597 55.803 -0.092 0.000 0.838 406 Q CB 0.081 28.771 28.738 -0.079 0.000 0.899 406 Q HN 0.507 nan 8.270 nan 0.000 0.423 407 E N -0.671 119.477 120.200 -0.088 0.000 2.482 407 E HA -0.028 4.325 4.350 0.004 0.000 0.196 407 E C 1.579 178.137 176.600 -0.070 0.000 1.047 407 E CA 0.760 57.114 56.400 -0.076 0.000 0.869 407 E CB 0.257 29.897 29.700 -0.099 0.000 0.836 407 E HN 0.558 nan 8.360 nan 0.000 0.520 408 G N 1.250 110.003 108.800 -0.079 0.000 2.459 408 G HA2 -0.155 3.807 3.960 0.004 0.000 0.213 408 G HA3 -0.155 3.807 3.960 0.004 0.000 0.213 408 G C 1.487 176.371 174.900 -0.027 0.000 1.155 408 G CA -0.017 45.048 45.100 -0.058 0.000 0.811 408 G HN 0.160 nan 8.290 nan 0.000 0.534 409 N N 0.474 119.156 118.700 -0.031 0.000 2.250 409 N HA 0.014 4.757 4.740 0.004 0.000 0.181 409 N C 1.984 177.495 175.510 0.001 0.000 1.017 409 N CA 0.339 53.383 53.050 -0.010 0.000 0.866 409 N CB -0.104 38.373 38.487 -0.017 0.000 0.985 409 N HN 0.350 nan 8.380 nan 0.000 0.429 410 I N 0.411 120.977 120.570 -0.007 0.000 2.493 410 I HA -0.090 4.083 4.170 0.004 0.000 0.254 410 I C 1.784 177.909 176.117 0.013 0.000 1.160 410 I CA 0.881 62.182 61.300 0.001 0.000 1.445 410 I CB -0.165 37.832 38.000 -0.005 0.000 1.086 410 I HN 0.085 nan 8.210 nan 0.000 0.433 411 G N 0.761 109.576 108.800 0.024 0.000 2.408 411 G HA2 -0.226 3.737 3.960 0.004 0.000 0.215 411 G HA3 -0.226 3.737 3.960 0.004 0.000 0.215 411 G C 1.498 176.431 174.900 0.056 0.000 1.156 411 G CA 0.420 45.558 45.100 0.063 0.000 0.793 411 G HN 0.366 nan 8.290 nan 0.000 0.535 412 L N 0.457 121.708 121.223 0.046 0.000 2.141 412 L HA 0.220 4.563 4.340 0.004 0.000 0.209 412 L C 2.593 179.514 176.870 0.085 0.000 1.094 412 L CA 1.371 56.251 54.840 0.065 0.000 0.763 412 L CB -0.306 41.799 42.059 0.076 0.000 0.908 412 L HN 0.200 nan 8.230 nan 0.000 0.437 413 M N -1.461 118.168 119.600 0.048 0.000 2.562 413 M HA -0.063 4.420 4.480 0.004 0.000 0.257 413 M C 1.632 177.936 176.300 0.007 0.000 1.099 413 M CA 0.763 56.086 55.300 0.038 0.000 1.099 413 M CB -0.107 32.505 32.600 0.021 0.000 1.427 413 M HN 0.062 nan 8.290 nan 0.000 0.489 414 K N 0.275 120.652 120.400 -0.038 0.000 2.202 414 K HA 0.190 4.512 4.320 0.004 0.000 0.201 414 K C 2.038 178.508 176.600 -0.216 0.000 1.051 414 K CA 1.073 57.271 56.287 -0.148 0.000 0.977 414 K CB -0.264 32.100 32.500 -0.226 0.000 0.792 414 K HN 0.221 nan 8.250 nan 0.000 0.469 415 A N 1.171 123.905 122.820 -0.144 0.000 1.929 415 A HA -0.084 4.239 4.320 0.004 0.000 0.216 415 A C 2.267 180.024 177.584 0.288 0.000 1.176 415 A CA 1.310 53.336 52.037 -0.017 0.000 0.628 415 A CB -0.647 18.362 19.000 0.015 0.000 0.816 415 A HN 0.080 nan 8.150 nan 0.000 0.444 416 V N 0.435 120.536 119.914 0.311 0.000 2.594 416 V HA -0.202 3.921 4.120 0.004 0.000 0.253 416 V C 1.678 177.919 176.094 0.244 0.000 1.069 416 V CA 2.710 65.255 62.300 0.410 0.000 1.082 416 V CB -0.645 31.325 31.823 0.244 0.000 0.680 416 V HN 0.553 nan 8.190 nan 0.000 0.469 417 D N 0.666 121.130 120.400 0.107 0.000 2.137 417 D HA -0.082 4.560 4.640 0.004 0.000 0.202 417 D C 1.860 178.162 176.300 0.003 0.000 0.970 417 D CA 1.493 55.497 54.000 0.007 0.000 0.837 417 D CB -0.216 40.518 40.800 -0.110 0.000 0.981 417 D HN 0.695 nan 8.370 nan 0.000 0.475 418 K N -0.116 120.300 120.400 0.025 0.000 2.500 418 K HA 0.112 4.435 4.320 0.004 0.000 0.206 418 K C -0.088 176.615 176.600 0.171 0.000 1.034 418 K CA -0.484 55.824 56.287 0.036 0.000 1.179 418 K CB -0.263 32.224 32.500 -0.022 0.000 0.884 418 K HN -0.055 nan 8.250 nan 0.000 0.493 419 F N 2.486 122.490 119.950 0.090 0.000 2.379 419 F HA 0.267 4.796 4.527 0.004 0.000 0.332 419 F C -0.580 175.208 175.800 -0.020 0.000 1.096 419 F CA -0.584 57.452 58.000 0.061 0.000 1.105 419 F CB 1.145 40.341 39.000 0.327 0.000 1.189 419 F HN 0.040 nan 8.300 nan 0.000 0.515 420 E N 5.589 125.123 120.200 -1.109 0.000 2.220 420 E HA 0.071 4.423 4.350 0.004 0.000 0.256 420 E C -0.586 175.378 176.600 -1.059 0.000 0.881 420 E CA -0.510 55.383 56.400 -0.844 0.000 0.766 420 E CB 0.933 30.279 29.700 -0.590 0.000 1.187 420 E HN 0.800 nan 8.360 nan 0.000 0.419 421 Y N 2.664 122.652 120.300 -0.520 0.000 2.497 421 Y HA -0.047 4.506 4.550 0.004 0.000 0.292 421 Y C 1.583 177.393 175.900 -0.150 0.000 1.137 421 Y CA 0.417 58.401 58.100 -0.193 0.000 1.285 421 Y CB -0.264 38.229 38.460 0.055 0.000 0.991 421 Y HN 0.293 nan 8.280 nan 0.000 0.556 422 R N 1.198 121.298 120.500 -0.666 0.000 2.363 422 R HA 0.240 4.583 4.340 0.004 0.000 0.236 422 R C 0.134 176.271 176.300 -0.272 0.000 0.966 422 R CA -0.235 55.612 56.100 -0.421 0.000 1.100 422 R CB -0.021 29.964 30.300 -0.525 0.000 1.125 422 R HN 0.254 nan 8.270 nan 0.000 0.514 423 R N -0.315 120.024 120.500 -0.268 0.000 2.664 423 R HA 0.300 4.643 4.340 0.004 0.000 0.286 423 R C 0.830 177.079 176.300 -0.085 0.000 0.967 423 R CA -0.215 55.778 56.100 -0.177 0.000 0.933 423 R CB 1.371 31.530 30.300 -0.234 0.000 1.146 423 R HN 0.141 nan 8.270 nan 0.000 0.468 424 G N 2.145 110.899 108.800 -0.077 0.000 2.442 424 G HA2 -0.222 3.741 3.960 0.004 0.000 0.219 424 G HA3 -0.222 3.741 3.960 0.004 0.000 0.219 424 G C 0.014 174.838 174.900 -0.126 0.000 1.141 424 G CA 0.640 45.658 45.100 -0.138 0.000 0.763 424 G HN 0.520 nan 8.290 nan 0.000 0.554 425 Y N 1.385 121.679 120.300 -0.009 0.000 2.497 425 Y HA 0.271 4.824 4.550 0.004 0.000 0.334 425 Y C 1.334 177.326 175.900 0.154 0.000 1.199 425 Y CA -0.193 57.944 58.100 0.061 0.000 1.425 425 Y CB 0.709 39.201 38.460 0.054 0.000 1.291 425 Y HN 0.015 nan 8.280 nan 0.000 0.562 426 K N 1.195 121.816 120.400 0.368 0.000 2.679 426 K HA 0.120 4.442 4.320 0.004 0.000 0.280 426 K C 0.445 177.412 176.600 0.611 0.000 1.040 426 K CA -0.301 56.239 56.287 0.421 0.000 1.002 426 K CB 0.216 32.886 32.500 0.285 0.000 1.276 426 K HN 0.658 nan 8.250 nan 0.000 0.492 427 F N -0.289 119.822 119.950 0.268 0.000 2.653 427 F HA 0.085 4.614 4.527 0.004 0.000 0.288 427 F C 2.174 178.034 175.800 0.100 0.000 1.121 427 F CA 0.363 58.386 58.000 0.039 0.000 1.384 427 F CB 0.317 39.010 39.000 -0.513 0.000 1.115 427 F HN 0.378 nan 8.300 nan 0.000 0.599 428 S N -0.826 114.995 115.700 0.202 0.000 2.603 428 S HA -0.057 4.415 4.470 0.004 0.000 0.229 428 S C 1.435 176.082 174.600 0.079 0.000 0.972 428 S CA 1.679 59.951 58.200 0.119 0.000 0.935 428 S CB -0.380 62.908 63.200 0.147 0.000 0.769 428 S HN 0.481 nan 8.310 nan 0.000 0.536 429 T N -1.058 113.570 114.554 0.123 0.000 3.019 429 T HA 0.163 4.515 4.350 0.004 0.000 0.247 429 T C 1.096 175.892 174.700 0.160 0.000 0.992 429 T CA 0.029 62.218 62.100 0.149 0.000 1.036 429 T CB -0.313 68.681 68.868 0.209 0.000 1.063 429 T HN 0.488 nan 8.240 nan 0.000 0.476 430 Y N 2.178 122.512 120.300 0.057 0.000 2.395 430 Y HA 0.356 4.909 4.550 0.005 0.000 0.293 430 Y C 2.320 178.255 175.900 0.059 0.000 1.123 430 Y CA 0.745 58.884 58.100 0.066 0.000 1.227 430 Y CB -0.191 38.371 38.460 0.169 0.000 1.012 430 Y HN 0.187 nan 8.280 nan 0.000 0.552 431 A N -1.480 121.228 122.820 -0.187 0.000 1.975 431 A HA -0.093 4.229 4.320 0.004 0.000 0.215 431 A C 2.161 179.701 177.584 -0.073 0.000 1.170 431 A CA 1.616 53.463 52.037 -0.317 0.000 0.656 431 A CB -1.156 17.270 19.000 -0.956 0.000 0.821 431 A HN 0.373 nan 8.150 nan 0.000 0.449 432 T N -2.235 112.293 114.554 -0.042 0.000 3.163 432 T HA -0.093 4.260 4.350 0.004 0.000 0.260 432 T C 1.195 175.911 174.700 0.027 0.000 1.156 432 T CA 1.090 63.194 62.100 0.006 0.000 1.072 432 T CB -0.425 68.453 68.868 0.017 0.000 0.937 432 T HN 0.642 nan 8.240 nan 0.000 0.528 433 W N -0.331 120.871 121.300 -0.163 0.000 2.441 433 W HA 0.120 4.782 4.660 0.005 0.000 0.302 433 W C 1.123 177.459 176.519 -0.305 0.000 1.191 433 W CA 0.489 57.669 57.345 -0.275 0.000 1.327 433 W CB -0.217 28.975 29.460 -0.447 0.000 1.128 433 W HN 0.328 nan 8.180 nan 0.000 0.522 434 W N 0.260 121.605 121.300 0.075 0.000 2.584 434 W HA 0.042 4.704 4.660 0.004 0.000 0.264 434 W C 2.056 178.487 176.519 -0.146 0.000 1.264 434 W CA 0.707 58.035 57.345 -0.028 0.000 1.306 434 W CB -0.578 28.931 29.460 0.081 0.000 1.110 434 W HN -0.189 nan 8.180 nan 0.000 0.606 435 I N 0.413 121.022 120.570 0.066 0.000 2.163 435 I HA -0.256 3.917 4.170 0.004 0.000 0.240 435 I C 2.177 178.223 176.117 -0.117 0.000 1.081 435 I CA 1.397 62.689 61.300 -0.014 0.000 1.353 435 I CB -0.564 37.431 38.000 -0.008 0.000 1.054 435 I HN -0.108 nan 8.210 nan 0.000 0.407 436 R N 0.273 120.669 120.500 -0.173 0.000 2.316 436 R HA -0.130 4.213 4.340 0.004 0.000 0.202 436 R C 1.987 178.078 176.300 -0.348 0.000 1.029 436 R CA 0.481 56.443 56.100 -0.231 0.000 1.018 436 R CB -0.132 30.077 30.300 -0.150 0.000 0.888 436 R HN 0.332 nan 8.270 nan 0.000 0.471 437 Q N 0.372 119.942 119.800 -0.382 0.000 2.302 437 Q HA 0.109 4.451 4.340 0.004 0.000 0.202 437 Q C 1.676 177.525 176.000 -0.253 0.000 0.936 437 Q CA 1.143 56.693 55.803 -0.421 0.000 0.886 437 Q CB 0.286 28.637 28.738 -0.645 0.000 0.986 437 Q HN 0.261 nan 8.270 nan 0.000 0.487 438 A N 0.380 123.096 122.820 -0.174 0.000 2.081 438 A HA 0.089 4.411 4.320 0.004 0.000 0.214 438 A C 1.804 179.283 177.584 -0.175 0.000 1.158 438 A CA 0.828 52.796 52.037 -0.115 0.000 0.724 438 A CB -0.592 18.382 19.000 -0.044 0.000 0.826 438 A HN 0.564 nan 8.150 nan 0.000 0.463 439 I N -4.756 115.651 120.570 -0.272 0.000 3.226 439 I HA 0.102 4.275 4.170 0.004 0.000 0.277 439 I C 1.669 177.476 176.117 -0.517 0.000 1.243 439 I CA 1.503 62.583 61.300 -0.365 0.000 1.459 439 I CB -0.132 37.613 38.000 -0.425 0.000 1.093 439 I HN 0.084 nan 8.210 nan 0.000 0.453 440 T N 0.644 114.900 114.554 -0.497 0.000 3.086 440 T HA 0.148 4.500 4.350 0.004 0.000 0.250 440 T C 1.634 176.218 174.700 -0.194 0.000 1.074 440 T CA 0.329 62.190 62.100 -0.397 0.000 0.988 440 T CB -0.214 68.469 68.868 -0.308 0.000 0.988 440 T HN 0.470 nan 8.240 nan 0.000 0.530 441 R N -0.540 119.857 120.500 -0.173 0.000 2.191 441 R HA 0.221 4.564 4.340 0.004 0.000 0.196 441 R C 2.476 178.730 176.300 -0.078 0.000 0.991 441 R CA 0.944 56.982 56.100 -0.104 0.000 1.075 441 R CB -0.380 29.867 30.300 -0.088 0.000 1.040 441 R HN 0.251 nan 8.270 nan 0.000 0.526 442 S N 0.756 116.402 115.700 -0.091 0.000 2.345 442 S HA 0.000 4.473 4.470 0.004 0.000 0.219 442 S C 1.702 176.272 174.600 -0.050 0.000 1.031 442 S CA 0.968 59.129 58.200 -0.065 0.000 0.984 442 S CB -0.101 63.056 63.200 -0.070 0.000 0.874 442 S HN 0.382 nan 8.310 nan 0.000 0.451 443 I N 1.674 122.209 120.570 -0.059 0.000 3.550 443 I HA 0.110 4.282 4.170 0.004 0.000 0.295 443 I C 2.054 178.168 176.117 -0.005 0.000 1.291 443 I CA 0.458 61.747 61.300 -0.019 0.000 1.298 443 I CB -0.346 37.660 38.000 0.010 0.000 1.026 443 I HN 0.308 nan 8.210 nan 0.000 0.491 444 A N 1.110 123.916 122.820 -0.023 0.000 2.169 444 A HA -0.090 4.233 4.320 0.004 0.000 0.212 444 A C 1.641 179.218 177.584 -0.011 0.000 1.153 444 A CA 1.408 53.437 52.037 -0.013 0.000 0.756 444 A CB -0.146 18.838 19.000 -0.026 0.000 0.813 444 A HN 0.557 nan 8.150 nan 0.000 0.471 445 D N -1.467 118.925 120.400 -0.013 0.000 2.829 445 D HA -0.084 4.559 4.640 0.004 0.000 0.250 445 D C 1.059 177.353 176.300 -0.011 0.000 1.304 445 D CA 0.537 54.530 54.000 -0.013 0.000 1.197 445 D CB -1.076 39.717 40.800 -0.012 0.000 1.501 445 D HN 0.467 nan 8.370 nan 0.000 0.424 446 Q N 0.990 120.783 119.800 -0.011 0.000 3.170 446 Q HA 0.678 5.020 4.340 0.004 0.000 0.346 446 Q C 0.559 176.556 176.000 -0.005 0.000 1.333 446 Q CA -0.131 55.667 55.803 -0.009 0.000 0.958 446 Q CB 0.839 29.571 28.738 -0.010 0.000 1.600 446 Q HN 0.298 nan 8.270 nan 0.000 0.482 447 A N 1.729 124.547 122.820 -0.002 0.000 1.884 447 A HA 0.118 4.440 4.320 0.004 0.000 0.212 447 A C 1.020 178.607 177.584 0.005 0.000 1.265 447 A CA 0.137 52.178 52.037 0.005 0.000 0.626 447 A CB 0.144 19.150 19.000 0.011 0.000 0.943 447 A HN 0.442 nan 8.150 nan 0.000 0.466 448 R N -0.866 119.634 120.500 0.001 0.000 2.822 448 R HA 0.232 4.574 4.340 0.004 0.000 0.277 448 R C 1.343 177.642 176.300 -0.000 0.000 1.102 448 R CA 0.539 56.639 56.100 0.000 0.000 1.207 448 R CB -0.011 30.286 30.300 -0.004 0.000 1.139 448 R HN 0.368 nan 8.270 nan 0.000 0.557 449 T N 0.161 114.715 114.554 0.000 0.000 2.962 449 T HA 0.050 4.402 4.350 0.004 0.000 0.270 449 T C 0.674 175.373 174.700 -0.002 0.000 1.088 449 T CA 0.882 62.983 62.100 0.000 0.000 1.127 449 T CB 0.003 68.872 68.868 0.001 0.000 0.883 449 T HN 0.288 nan 8.240 nan 0.000 0.493 450 I N 2.111 122.678 120.570 -0.004 0.000 2.569 450 I HA 0.406 4.579 4.170 0.004 0.000 0.296 450 I C 0.119 176.231 176.117 -0.009 0.000 1.028 450 I CA -1.561 59.735 61.300 -0.006 0.000 1.082 450 I CB 2.078 40.074 38.000 -0.007 0.000 1.264 450 I HN 0.146 nan 8.210 nan 0.000 0.429 451 R N 5.212 125.707 120.500 -0.010 0.000 2.638 451 R HA 0.365 4.707 4.340 0.004 0.000 0.268 451 R C -0.818 175.471 176.300 -0.019 0.000 1.006 451 R CA 0.073 56.166 56.100 -0.012 0.000 1.088 451 R CB 0.746 31.040 30.300 -0.010 0.000 0.950 451 R HN 0.691 nan 8.270 nan 0.000 0.419 452 I N 2.552 123.107 120.570 -0.025 0.000 2.607 452 I HA 0.381 4.553 4.170 0.004 0.000 0.290 452 I C -2.447 173.639 176.117 -0.052 0.000 1.129 452 I CA -2.851 58.426 61.300 -0.040 0.000 1.042 452 I CB 2.426 40.403 38.000 -0.038 0.000 1.242 452 I HN 0.646 nan 8.210 nan 0.000 0.421 453 P HA 0.091 nan 4.420 nan 0.000 0.272 453 P C 0.570 177.803 177.300 -0.112 0.000 1.248 453 P CA -0.459 62.576 63.100 -0.108 0.000 0.799 453 P CB 0.722 32.289 31.700 -0.222 0.000 0.997 454 V N -0.036 119.838 119.914 -0.067 0.000 2.374 454 V HA -0.164 3.959 4.120 0.004 0.000 0.241 454 V C 2.152 178.234 176.094 -0.020 0.000 1.034 454 V CA 2.058 64.349 62.300 -0.015 0.000 1.037 454 V CB -1.744 30.106 31.823 0.046 0.000 0.682 454 V HN 0.736 nan 8.190 nan 0.000 0.463 455 H N -1.561 117.507 119.070 -0.003 0.000 2.524 455 H HA 0.036 4.595 4.556 0.005 0.000 0.282 455 H C 1.934 177.260 175.328 -0.003 0.000 1.016 455 H CA 0.978 57.024 56.048 -0.003 0.000 1.270 455 H CB -0.330 29.430 29.762 -0.003 0.000 1.394 455 H HN 0.177 nan 8.280 nan 0.000 0.568 456 M N 0.135 119.452 119.600 -0.472 0.000 2.374 456 M HA -0.006 4.476 4.480 0.004 0.000 0.264 456 M C 1.507 177.739 176.300 -0.114 0.000 1.067 456 M CA 0.750 55.876 55.300 -0.290 0.000 1.103 456 M CB -0.307 32.113 32.600 -0.301 0.000 1.402 456 M HN 0.467 nan 8.290 nan 0.000 0.444 457 I N -0.300 120.220 120.570 -0.083 0.000 3.941 457 I HA -0.008 4.164 4.170 0.004 0.000 0.321 457 I C 1.508 177.617 176.117 -0.013 0.000 1.284 457 I CA 0.794 62.071 61.300 -0.039 0.000 1.226 457 I CB -0.010 37.971 38.000 -0.031 0.000 1.045 457 I HN 0.195 nan 8.210 nan 0.000 0.420 458 E N -1.115 119.086 120.200 0.002 0.000 2.474 458 E HA -0.018 4.335 4.350 0.004 0.000 0.194 458 E C 1.588 178.206 176.600 0.030 0.000 1.041 458 E CA 0.524 56.937 56.400 0.022 0.000 0.874 458 E CB 0.223 29.948 29.700 0.041 0.000 0.914 458 E HN 0.276 nan 8.360 nan 0.000 0.498 459 T N 0.067 114.640 114.554 0.032 0.000 3.057 459 T HA 0.117 4.470 4.350 0.004 0.000 0.254 459 T C 1.680 176.391 174.700 0.018 0.000 1.094 459 T CA 0.145 62.267 62.100 0.038 0.000 1.088 459 T CB 0.105 69.011 68.868 0.063 0.000 0.934 459 T HN 0.052 nan 8.240 nan 0.000 0.497 460 I N 2.536 123.109 120.570 0.006 0.000 2.162 460 I HA -0.102 4.071 4.170 0.004 0.000 0.238 460 I C 2.371 178.488 176.117 0.000 0.000 1.076 460 I CA 1.259 62.559 61.300 0.000 0.000 1.353 460 I CB -0.434 37.562 38.000 -0.006 0.000 1.063 460 I HN 0.329 nan 8.210 nan 0.000 0.408 461 N N 1.116 119.815 118.700 -0.001 0.000 2.520 461 N HA -0.202 4.541 4.740 0.004 0.000 0.185 461 N C 1.509 177.019 175.510 0.000 0.000 1.068 461 N CA 0.956 54.004 53.050 -0.003 0.000 0.911 461 N CB -0.441 38.042 38.487 -0.006 0.000 0.961 461 N HN 0.216 nan 8.380 nan 0.000 0.446 462 K N 1.040 121.443 120.400 0.005 0.000 2.062 462 K HA 0.100 4.423 4.320 0.004 0.000 0.205 462 K C 1.432 178.034 176.600 0.005 0.000 1.051 462 K CA 0.617 56.908 56.287 0.007 0.000 0.941 462 K CB -0.182 32.327 32.500 0.013 0.000 0.719 462 K HN 0.320 nan 8.250 nan 0.000 0.440 463 L N 1.282 122.508 121.223 0.005 0.000 2.591 463 L HA -0.005 4.338 4.340 0.004 0.000 0.228 463 L C 1.164 178.034 176.870 0.000 0.000 1.133 463 L CA -0.055 54.787 54.840 0.003 0.000 0.880 463 L CB -0.177 41.884 42.059 0.004 0.000 1.033 463 L HN 0.037 nan 8.230 nan 0.000 0.450 464 N N 0.550 119.250 118.700 -0.001 0.000 2.368 464 N HA 0.008 4.751 4.740 0.004 0.000 0.178 464 N C 1.393 176.901 175.510 -0.004 0.000 1.021 464 N CA 0.735 53.783 53.050 -0.004 0.000 0.875 464 N CB 0.051 38.534 38.487 -0.005 0.000 1.020 464 N HN 0.167 nan 8.380 nan 0.000 0.433 465 R N 0.552 121.050 120.500 -0.004 0.000 2.346 465 R HA 0.221 4.563 4.340 0.004 0.000 0.208 465 R C 0.756 177.054 176.300 -0.003 0.000 1.052 465 R CA 0.374 56.472 56.100 -0.004 0.000 1.116 465 R CB -0.054 30.243 30.300 -0.004 0.000 1.003 465 R HN 0.322 nan 8.270 nan 0.000 0.482 466 I N -1.676 118.893 120.570 -0.002 0.000 4.624 466 I HA -0.079 4.094 4.170 0.004 0.000 0.327 466 I C 1.907 178.023 176.117 -0.002 0.000 1.295 466 I CA 0.224 61.523 61.300 -0.002 0.000 1.267 466 I CB 0.383 38.383 38.000 -0.001 0.000 1.249 466 I HN 0.061 nan 8.210 nan 0.000 0.440 467 S N 1.841 117.540 115.700 -0.002 0.000 2.356 467 S HA -0.158 4.315 4.470 0.004 0.000 0.223 467 S C 2.027 176.625 174.600 -0.003 0.000 1.032 467 S CA 1.095 59.294 58.200 -0.003 0.000 1.005 467 S CB -0.343 62.855 63.200 -0.003 0.000 0.867 467 S HN 0.284 nan 8.310 nan 0.000 0.449 468 R N 1.001 121.499 120.500 -0.004 0.000 2.236 468 R HA 0.246 4.588 4.340 0.004 0.000 0.208 468 R C 2.367 178.665 176.300 -0.003 0.000 1.036 468 R CA 0.873 56.971 56.100 -0.004 0.000 1.001 468 R CB -0.570 29.727 30.300 -0.005 0.000 0.896 468 R HN 0.537 nan 8.270 nan 0.000 0.464 469 Q N 0.303 120.102 119.800 -0.003 0.000 2.119 469 Q HA -0.008 4.335 4.340 0.004 0.000 0.201 469 Q C 1.421 177.419 176.000 -0.002 0.000 0.972 469 Q CA 1.669 57.470 55.803 -0.002 0.000 0.847 469 Q CB 0.105 28.842 28.738 -0.002 0.000 0.903 469 Q HN 0.313 nan 8.270 nan 0.000 0.433 470 M N -0.964 118.635 119.600 -0.002 0.000 2.502 470 M HA 0.085 4.568 4.480 0.004 0.000 0.243 470 M C 1.082 177.381 176.300 -0.002 0.000 1.130 470 M CA 0.068 55.367 55.300 -0.002 0.000 1.055 470 M CB 0.376 32.975 32.600 -0.002 0.000 1.457 470 M HN 0.216 nan 8.290 nan 0.000 0.488 471 L N 0.969 122.191 121.223 -0.002 0.000 2.307 471 L HA -0.056 4.287 4.340 0.004 0.000 0.211 471 L C 2.402 179.271 176.870 -0.003 0.000 1.099 471 L CA 1.575 56.414 54.840 -0.003 0.000 0.816 471 L CB -0.307 41.750 42.059 -0.003 0.000 0.952 471 L HN 0.361 nan 8.230 nan 0.000 0.455 472 Q N -1.309 118.489 119.800 -0.003 0.000 2.378 472 Q HA -0.135 4.208 4.340 0.004 0.000 0.205 472 Q C 1.646 177.645 176.000 -0.002 0.000 0.954 472 Q CA 1.300 57.101 55.803 -0.003 0.000 0.901 472 Q CB -0.107 28.629 28.738 -0.003 0.000 0.981 472 Q HN 0.713 nan 8.270 nan 0.000 0.483 473 E N 0.845 121.044 120.200 -0.002 0.000 2.101 473 E HA 0.014 4.366 4.350 0.004 0.000 0.194 473 E C 2.043 178.642 176.600 -0.002 0.000 0.950 473 E CA 0.204 56.603 56.400 -0.002 0.000 0.917 473 E CB 0.064 29.763 29.700 -0.001 0.000 0.963 473 E HN 0.292 nan 8.360 nan 0.000 0.476 474 M N -0.517 119.082 119.600 -0.002 0.000 2.064 474 M HA 0.067 4.550 4.480 0.004 0.000 0.260 474 M C 1.551 177.850 176.300 -0.002 0.000 1.073 474 M CA 1.820 57.119 55.300 -0.002 0.000 1.124 474 M CB 0.166 32.765 32.600 -0.002 0.000 1.326 474 M HN 0.532 nan 8.290 nan 0.000 0.410 475 G N 0.163 108.962 108.800 -0.002 0.000 2.184 475 G HA2 -0.153 3.809 3.960 0.004 0.000 0.206 475 G HA3 -0.153 3.809 3.960 0.004 0.000 0.206 475 G C -0.142 174.757 174.900 -0.002 0.000 0.995 475 G CA -0.364 44.734 45.100 -0.002 0.000 0.651 475 G HN 0.294 nan 8.290 nan 0.000 0.511 476 R N 0.264 120.763 120.500 -0.002 0.000 2.787 476 R HA 0.687 5.030 4.340 0.004 0.000 0.271 476 R C -0.101 176.198 176.300 -0.002 0.000 0.993 476 R CA -0.951 55.148 56.100 -0.002 0.000 0.993 476 R CB 0.854 31.153 30.300 -0.002 0.000 1.155 476 R HN 0.202 nan 8.270 nan 0.000 0.486 477 E N 3.003 123.202 120.200 -0.002 0.000 2.324 477 E HA 0.126 4.478 4.350 0.004 0.000 0.271 477 E C -1.937 174.662 176.600 -0.002 0.000 1.028 477 E CA -1.651 54.748 56.400 -0.003 0.000 0.890 477 E CB 0.473 30.171 29.700 -0.003 0.000 1.004 477 E HN 0.226 nan 8.360 nan 0.000 0.431 478 P HA 0.019 nan 4.420 nan 0.000 0.263 478 P C -0.597 176.702 177.300 -0.001 0.000 1.247 478 P CA -0.197 62.902 63.100 -0.002 0.000 0.876 478 P CB -0.250 31.449 31.700 -0.001 0.000 0.928 479 T N 1.496 116.050 114.554 -0.001 0.000 2.900 479 T HA 0.173 4.526 4.350 0.004 0.000 0.307 479 T C -2.078 172.621 174.700 -0.001 0.000 1.065 479 T CA -1.688 60.411 62.100 -0.001 0.000 1.105 479 T CB -0.183 68.685 68.868 -0.001 0.000 0.979 479 T HN 0.118 nan 8.240 nan 0.000 0.544 480 P HA 0.256 nan 4.420 nan 0.000 0.249 480 P C -0.076 177.224 177.300 -0.000 0.000 1.686 480 P CA 0.202 63.302 63.100 -0.000 0.000 0.873 480 P CB -0.078 31.622 31.700 -0.000 0.000 1.828 481 E N -0.716 119.484 120.200 -0.000 0.000 2.475 481 E HA 0.008 4.361 4.350 0.004 0.000 0.205 481 E C 1.377 177.976 176.600 -0.000 0.000 0.822 481 E CA 0.464 56.863 56.400 -0.001 0.000 1.240 481 E CB -0.237 29.462 29.700 -0.001 0.000 1.222 481 E HN 0.041 nan 8.360 nan 0.000 0.581 482 E N 0.538 120.738 120.200 -0.001 0.000 2.158 482 E HA -0.053 4.300 4.350 0.004 0.000 0.191 482 E C 1.612 178.212 176.600 -0.000 0.000 0.982 482 E CA 0.693 57.093 56.400 -0.001 0.000 0.823 482 E CB -0.043 29.657 29.700 -0.001 0.000 0.766 482 E HN 0.225 nan 8.360 nan 0.000 0.468 483 L N -2.109 119.114 121.223 -0.000 0.000 2.554 483 L HA 0.334 4.677 4.340 0.004 0.000 0.226 483 L C 1.872 178.742 176.870 0.001 0.000 1.137 483 L CA 1.073 55.913 54.840 0.000 0.000 0.863 483 L CB -0.606 41.453 42.059 0.001 0.000 0.985 483 L HN -0.035 nan 8.230 nan 0.000 0.451 484 A N -0.135 122.685 122.820 0.000 0.000 2.169 484 A HA 0.052 4.375 4.320 0.004 0.000 0.212 484 A C 2.050 179.634 177.584 -0.000 0.000 1.153 484 A CA 0.728 52.765 52.037 0.000 0.000 0.756 484 A CB -0.326 18.674 19.000 0.000 0.000 0.813 484 A HN 0.574 nan 8.150 nan 0.000 0.471 485 E N -0.841 119.359 120.200 -0.000 0.000 2.415 485 E HA 0.060 4.412 4.350 0.004 0.000 0.197 485 E C 1.724 178.323 176.600 -0.001 0.000 1.007 485 E CA 0.025 56.424 56.400 -0.001 0.000 0.890 485 E CB 0.192 29.891 29.700 -0.001 0.000 0.891 485 E HN 0.502 nan 8.360 nan 0.000 0.496 486 R N -0.339 120.161 120.500 -0.001 0.000 2.237 486 R HA 0.185 4.527 4.340 0.004 0.000 0.195 486 R C 0.633 176.933 176.300 -0.000 0.000 0.956 486 R CA 0.306 56.405 56.100 -0.001 0.000 1.029 486 R CB 0.399 30.699 30.300 -0.000 0.000 0.972 486 R HN 0.047 nan 8.270 nan 0.000 0.493 487 M N 0.184 119.784 119.600 0.000 0.000 2.753 487 M HA 0.215 4.697 4.480 0.004 0.000 0.299 487 M C 0.656 176.955 176.300 -0.000 0.000 1.219 487 M CA -0.704 54.597 55.300 0.001 0.000 0.900 487 M CB 0.952 33.554 32.600 0.003 0.000 1.628 487 M HN -0.118 nan 8.290 nan 0.000 0.502 488 L N 0.940 122.163 121.223 -0.001 0.000 2.611 488 L HA 0.235 4.577 4.340 0.004 0.000 0.229 488 L C -0.170 176.700 176.870 -0.000 0.000 1.137 488 L CA 0.510 55.348 54.840 -0.003 0.000 0.901 488 L CB -0.585 41.469 42.059 -0.007 0.000 1.098 488 L HN 0.497 nan 8.230 nan 0.000 0.456 489 M N 0.043 119.644 119.600 0.003 0.000 2.268 489 M HA 0.359 4.842 4.480 0.004 0.000 0.344 489 M C -1.321 174.981 176.300 0.003 0.000 1.106 489 M CA -2.035 53.268 55.300 0.005 0.000 1.010 489 M CB 1.208 33.814 32.600 0.009 0.000 1.649 489 M HN -0.241 nan 8.290 nan 0.000 0.443 490 P HA -0.057 nan 4.420 nan 0.000 0.198 490 P C 0.573 177.874 177.300 0.002 0.000 1.043 490 P CA 1.207 64.308 63.100 0.002 0.000 0.892 490 P CB 0.502 32.203 31.700 0.002 0.000 0.701 491 E N -4.013 116.188 120.200 0.002 0.000 1.974 491 E HA -0.068 4.285 4.350 0.004 0.000 0.196 491 E C 1.051 177.653 176.600 0.002 0.000 0.972 491 E CA 0.114 56.515 56.400 0.002 0.000 1.303 491 E CB -0.645 29.056 29.700 0.001 0.000 3.584 491 E HN -0.059 nan 8.360 nan 0.000 0.907 492 D N 1.469 121.870 120.400 0.002 0.000 2.202 492 D HA -0.067 4.576 4.640 0.004 0.000 0.214 492 D C 1.826 178.127 176.300 0.003 0.000 0.967 492 D CA 1.855 55.856 54.000 0.002 0.000 0.871 492 D CB 0.190 40.991 40.800 0.001 0.000 1.020 492 D HN 0.249 nan 8.370 nan 0.000 0.474 493 K N 0.558 120.961 120.400 0.004 0.000 2.283 493 K HA -0.027 4.296 4.320 0.004 0.000 0.202 493 K C 2.298 178.903 176.600 0.008 0.000 1.048 493 K CA 0.684 56.974 56.287 0.006 0.000 0.948 493 K CB -0.318 32.187 32.500 0.007 0.000 0.742 493 K HN 0.230 nan 8.250 nan 0.000 0.458 494 I N 1.391 121.965 120.570 0.007 0.000 2.676 494 I HA -0.162 4.011 4.170 0.004 0.000 0.259 494 I C 2.564 178.685 176.117 0.005 0.000 1.194 494 I CA 0.703 62.008 61.300 0.008 0.000 1.473 494 I CB 0.032 38.037 38.000 0.008 0.000 1.096 494 I HN 0.240 nan 8.210 nan 0.000 0.443 495 R N 0.705 121.207 120.500 0.003 0.000 2.119 495 R HA -0.130 4.213 4.340 0.004 0.000 0.222 495 R C 1.881 178.182 176.300 0.001 0.000 1.088 495 R CA 0.965 57.066 56.100 0.001 0.000 0.984 495 R CB 0.098 30.398 30.300 0.000 0.000 0.884 495 R HN 0.119 nan 8.270 nan 0.000 0.447 496 K N -0.199 120.202 120.400 0.002 0.000 2.366 496 K HA 0.017 4.339 4.320 0.004 0.000 0.198 496 K C 1.658 178.258 176.600 0.001 0.000 1.044 496 K CA 0.511 56.798 56.287 0.001 0.000 0.973 496 K CB 0.150 32.651 32.500 0.002 0.000 0.767 496 K HN -0.009 nan 8.250 nan 0.000 0.475 497 V N 0.713 120.629 119.914 0.003 0.000 2.427 497 V HA -0.179 3.944 4.120 0.004 0.000 0.248 497 V C 1.946 178.038 176.094 -0.004 0.000 1.051 497 V CA 1.233 63.534 62.300 0.002 0.000 1.048 497 V CB -0.386 31.442 31.823 0.009 0.000 0.666 497 V HN 0.223 nan 8.190 nan 0.000 0.456 498 L N 0.338 121.559 121.223 -0.003 0.000 2.191 498 L HA -0.126 4.217 4.340 0.004 0.000 0.212 498 L C 2.291 179.157 176.870 -0.007 0.000 1.103 498 L CA 1.825 56.662 54.840 -0.006 0.000 0.769 498 L CB -0.735 41.322 42.059 -0.004 0.000 0.908 498 L HN 0.243 nan 8.230 nan 0.000 0.438 499 K N -0.749 119.648 120.400 -0.006 0.000 2.209 499 K HA -0.109 4.214 4.320 0.004 0.000 0.204 499 K C 1.844 178.439 176.600 -0.008 0.000 1.048 499 K CA 1.068 57.352 56.287 -0.006 0.000 0.940 499 K CB -0.114 32.383 32.500 -0.005 0.000 0.729 499 K HN 0.305 nan 8.250 nan 0.000 0.451 500 I N 1.070 121.633 120.570 -0.011 0.000 2.406 500 I HA -0.065 4.108 4.170 0.004 0.000 0.249 500 I C 1.169 177.275 176.117 -0.018 0.000 1.122 500 I CA 0.468 61.759 61.300 -0.015 0.000 1.431 500 I CB -1.096 36.893 38.000 -0.019 0.000 1.087 500 I HN -0.085 nan 8.210 nan 0.000 0.424 501 A N 2.912 125.721 122.820 -0.019 0.000 2.655 501 A HA 0.286 4.609 4.320 0.004 0.000 0.297 501 A C 0.485 178.060 177.584 -0.014 0.000 1.461 501 A CA 0.195 52.220 52.037 -0.020 0.000 1.146 501 A CB -0.463 18.525 19.000 -0.020 0.000 1.108 501 A HN 0.342 nan 8.150 nan 0.000 0.550 502 K N 0.834 121.226 120.400 -0.013 0.000 2.092 502 K HA 0.401 4.723 4.320 0.004 0.000 0.252 502 K C 0.060 176.656 176.600 -0.008 0.000 0.988 502 K CA -0.751 55.530 56.287 -0.009 0.000 0.837 502 K CB 0.619 33.114 32.500 -0.007 0.000 1.493 502 K HN 0.273 nan 8.250 nan 0.000 0.449 503 E N 0.564 120.762 120.200 -0.005 0.000 2.075 503 E HA 0.009 4.362 4.350 0.004 0.000 0.190 503 E C -1.215 175.384 176.600 -0.002 0.000 0.969 503 E CA 0.956 57.355 56.400 -0.002 0.000 0.815 503 E CB -0.721 28.979 29.700 0.000 0.000 0.776 503 E HN 0.323 nan 8.360 nan 0.000 0.457 504 P HA 0.174 nan 4.420 nan 0.000 0.212 504 P C -0.141 177.161 177.300 0.002 0.000 1.163 504 P CA 0.444 63.544 63.100 -0.000 0.000 0.892 504 P CB 1.273 32.973 31.700 -0.000 0.000 0.766 505 I N -1.829 118.744 120.570 0.006 0.000 2.800 505 I HA 0.167 4.340 4.170 0.004 0.000 0.294 505 I C -0.433 175.692 176.117 0.014 0.000 1.538 505 I CA -0.499 60.806 61.300 0.010 0.000 1.010 505 I CB 1.937 39.943 38.000 0.010 0.000 1.381 505 I HN -0.113 nan 8.210 nan 0.000 0.462 506 S N 5.438 121.149 115.700 0.019 0.000 2.484 506 S HA 0.457 4.929 4.470 0.004 0.000 0.256 506 S C 0.824 175.444 174.600 0.032 0.000 1.223 506 S CA -0.036 58.178 58.200 0.023 0.000 1.002 506 S CB 0.824 64.039 63.200 0.025 0.000 1.043 506 S HN 0.713 nan 8.310 nan 0.000 0.517 507 M N -0.087 119.536 119.600 0.039 0.000 2.049 507 M HA 0.098 4.581 4.480 0.004 0.000 0.223 507 M C 0.006 176.358 176.300 0.087 0.000 1.356 507 M CA 0.111 55.443 55.300 0.054 0.000 1.017 507 M CB 0.171 32.788 32.600 0.030 0.000 1.639 507 M HN 0.513 nan 8.290 nan 0.000 0.583 508 E N 2.342 122.582 120.200 0.066 0.000 2.515 508 E HA 0.137 4.490 4.350 0.004 0.000 0.315 508 E C -0.939 175.760 176.600 0.165 0.000 1.523 508 E CA 0.356 56.825 56.400 0.116 0.000 1.704 508 E CB -0.760 28.956 29.700 0.027 0.000 1.395 508 E HN 0.076 nan 8.360 nan 0.000 0.490 509 T N 3.394 118.044 114.554 0.160 0.000 2.812 509 T HA 0.348 4.701 4.350 0.004 0.000 0.282 509 T C -2.488 172.262 174.700 0.083 0.000 0.990 509 T CA -1.513 60.648 62.100 0.102 0.000 0.960 509 T CB 1.803 70.708 68.868 0.061 0.000 0.948 509 T HN 0.203 nan 8.240 nan 0.000 0.438 510 P HA 0.203 nan 4.420 nan 0.000 0.265 510 P C 0.038 177.334 177.300 -0.005 0.000 1.187 510 P CA 0.036 63.131 63.100 -0.009 0.000 0.766 510 P CB 1.103 32.795 31.700 -0.012 0.000 0.820 511 I N 0.927 121.488 120.570 -0.015 0.000 3.744 511 I HA 0.174 4.347 4.170 0.004 0.000 0.240 511 I C 2.028 178.117 176.117 -0.045 0.000 1.096 511 I CA 0.875 62.151 61.300 -0.040 0.000 1.558 511 I CB -0.433 37.515 38.000 -0.086 0.000 1.531 511 I HN 0.448 nan 8.210 nan 0.000 0.459 512 G N -0.398 108.381 108.800 -0.034 0.000 2.849 512 G HA2 -0.007 3.956 3.960 0.004 0.000 0.202 512 G HA3 -0.007 3.956 3.960 0.004 0.000 0.202 512 G C 0.809 175.704 174.900 -0.008 0.000 1.138 512 G CA 0.142 45.226 45.100 -0.027 0.000 0.692 512 G HN 0.121 nan 8.290 nan 0.000 0.786 513 D N 1.456 121.863 120.400 0.011 0.000 2.144 513 D HA 0.005 4.647 4.640 0.004 0.000 0.199 513 D C 0.458 176.748 176.300 -0.017 0.000 0.984 513 D CA 1.161 55.165 54.000 0.006 0.000 0.834 513 D CB -0.153 40.660 40.800 0.023 0.000 0.955 513 D HN 0.246 nan 8.370 nan 0.000 0.465 514 D N -0.390 119.990 120.400 -0.034 0.000 2.837 514 D HA -0.179 4.464 4.640 0.004 0.000 0.230 514 D C 0.734 177.004 176.300 -0.049 0.000 1.152 514 D CA 0.886 54.859 54.000 -0.045 0.000 0.736 514 D CB -1.117 39.669 40.800 -0.024 0.000 1.084 514 D HN 0.496 nan 8.370 nan 0.000 0.429 515 E N -1.426 118.732 120.200 -0.070 0.000 3.454 515 E HA 0.047 4.399 4.350 0.004 0.000 0.208 515 E C 1.001 177.555 176.600 -0.076 0.000 1.153 515 E CA -0.119 56.251 56.400 -0.050 0.000 1.553 515 E CB 0.459 30.145 29.700 -0.024 0.000 1.423 515 E HN 0.047 nan 8.360 nan 0.000 0.662 516 D N 0.540 120.876 120.400 -0.106 0.000 2.502 516 D HA 0.022 4.664 4.640 0.004 0.000 0.232 516 D C -0.311 175.854 176.300 -0.225 0.000 1.137 516 D CA 0.137 54.080 54.000 -0.094 0.000 0.827 516 D CB 0.734 41.526 40.800 -0.015 0.000 1.141 516 D HN 0.050 nan 8.370 nan 0.000 0.517 517 S N 0.045 115.614 115.700 -0.219 0.000 2.481 517 S HA 0.409 4.881 4.470 0.004 0.000 0.276 517 S C -0.314 174.137 174.600 -0.248 0.000 1.247 517 S CA -0.368 57.781 58.200 -0.085 0.000 1.053 517 S CB 0.564 63.877 63.200 0.188 0.000 0.925 517 S HN 0.177 nan 8.310 nan 0.000 0.491 518 H N 1.584 120.755 119.070 0.169 0.000 2.747 518 H HA 0.367 4.928 4.556 0.009 0.000 0.371 518 H C 0.784 176.274 175.328 0.269 0.000 1.161 518 H CA -1.037 55.105 56.048 0.157 0.000 1.167 518 H CB 1.038 30.837 29.762 0.062 0.000 1.732 518 H HN 0.447 nan 8.280 nan 0.000 0.544 519 L N 1.211 122.620 121.223 0.309 0.000 2.079 519 L HA -0.038 4.304 4.340 0.004 0.000 0.210 519 L C 1.496 178.510 176.870 0.241 0.000 1.081 519 L CA 2.301 57.284 54.840 0.239 0.000 0.752 519 L CB -0.855 41.280 42.059 0.128 0.000 0.896 519 L HN 0.928 nan 8.230 nan 0.000 0.433 520 G N -1.238 107.671 108.800 0.182 0.000 3.327 520 G HA2 -0.038 3.924 3.960 0.004 0.000 0.240 520 G HA3 -0.038 3.924 3.960 0.004 0.000 0.240 520 G C 0.204 175.155 174.900 0.084 0.000 1.222 520 G CA -0.046 45.120 45.100 0.111 0.000 0.871 520 G HN 0.386 nan 8.290 nan 0.000 0.525 521 D N -0.540 119.927 120.400 0.111 0.000 2.535 521 D HA 0.211 4.854 4.640 0.004 0.000 0.229 521 D C 0.439 176.550 176.300 -0.316 0.000 1.238 521 D CA -0.317 53.632 54.000 -0.086 0.000 0.824 521 D CB 0.319 41.051 40.800 -0.113 0.000 1.045 521 D HN 0.334 nan 8.370 nan 0.000 0.500 522 F N -0.202 119.766 119.950 0.031 0.000 2.767 522 F HA 0.305 4.829 4.527 -0.005 0.000 0.323 522 F C 0.408 176.216 175.800 0.013 0.000 1.091 522 F CA -0.372 57.639 58.000 0.019 0.000 1.192 522 F CB 0.851 39.860 39.000 0.015 0.000 1.056 522 F HN -0.209 nan 8.300 nan 0.000 0.571 523 I N 2.642 123.301 120.570 0.148 0.000 2.352 523 I HA 0.070 4.243 4.170 0.004 0.000 0.290 523 I C 0.612 176.758 176.117 0.048 0.000 1.036 523 I CA -0.748 60.605 61.300 0.089 0.000 1.336 523 I CB 0.097 38.137 38.000 0.067 0.000 1.407 523 I HN 0.069 nan 8.210 nan 0.000 0.497 524 E N 5.046 125.271 120.200 0.042 0.000 2.392 524 E HA 0.103 4.455 4.350 0.004 0.000 0.259 524 E C -0.791 175.817 176.600 0.014 0.000 1.108 524 E CA -0.470 55.944 56.400 0.023 0.000 0.916 524 E CB 0.977 30.691 29.700 0.024 0.000 0.989 524 E HN 0.405 nan 8.360 nan 0.000 0.432 525 D N 0.001 120.405 120.400 0.006 0.000 2.181 525 D HA 0.179 4.822 4.640 0.004 0.000 0.248 525 D C 0.011 176.311 176.300 0.001 0.000 1.020 525 D CA -0.490 53.511 54.000 0.002 0.000 0.891 525 D CB 1.825 42.624 40.800 -0.002 0.000 1.187 525 D HN 0.444 nan 8.370 nan 0.000 0.443 526 T N 0.274 114.827 114.554 -0.001 0.000 2.969 526 T HA -0.014 4.339 4.350 0.004 0.000 0.250 526 T C 1.558 176.254 174.700 -0.007 0.000 1.021 526 T CA 0.940 63.038 62.100 -0.004 0.000 1.003 526 T CB 0.006 68.870 68.868 -0.006 0.000 1.040 526 T HN 0.382 nan 8.240 nan 0.000 0.492 527 T N 1.049 115.599 114.554 -0.007 0.000 3.023 527 T HA 0.299 4.652 4.350 0.004 0.000 0.266 527 T C 0.410 175.107 174.700 -0.004 0.000 1.093 527 T CA 0.373 62.469 62.100 -0.007 0.000 1.129 527 T CB -0.256 68.608 68.868 -0.007 0.000 0.899 527 T HN 0.301 nan 8.240 nan 0.000 0.491 528 L N 3.926 125.147 121.223 -0.003 0.000 2.295 528 L HA 0.406 4.748 4.340 0.004 0.000 0.281 528 L C 0.018 176.888 176.870 -0.001 0.000 1.018 528 L CA -1.030 53.809 54.840 -0.002 0.000 0.841 528 L CB 1.212 43.269 42.059 -0.003 0.000 1.218 528 L HN 0.312 nan 8.230 nan 0.000 0.424 529 E N 4.349 124.549 120.200 0.001 0.000 2.384 529 E HA 0.165 4.518 4.350 0.004 0.000 0.266 529 E C -0.669 175.932 176.600 0.002 0.000 1.012 529 E CA -0.584 55.817 56.400 0.002 0.000 0.901 529 E CB 1.188 30.891 29.700 0.004 0.000 0.967 529 E HN 0.318 nan 8.360 nan 0.000 0.435 530 L N 0.807 122.031 121.223 0.002 0.000 2.439 530 L HA 0.362 4.705 4.340 0.004 0.000 0.261 530 L C -1.812 175.059 176.870 0.003 0.000 1.153 530 L CA -2.153 52.688 54.840 0.001 0.000 0.808 530 L CB -0.521 41.539 42.059 0.001 0.000 1.126 530 L HN 0.188 nan 8.230 nan 0.000 0.460 531 P HA -0.181 nan 4.420 nan 0.000 0.218 531 P C 1.754 179.056 177.300 0.004 0.000 1.146 531 P CA 0.961 64.062 63.100 0.003 0.000 0.813 531 P CB 0.153 31.854 31.700 0.002 0.000 0.778 532 L N 0.900 122.125 121.223 0.003 0.000 1.994 532 L HA -0.152 4.190 4.340 0.004 0.000 0.208 532 L C 1.066 177.938 176.870 0.005 0.000 1.071 532 L CA 2.731 57.573 54.840 0.004 0.000 0.745 532 L CB -1.086 40.975 42.059 0.004 0.000 0.892 532 L HN 0.119 nan 8.230 nan 0.000 0.431 533 D N -2.406 117.997 120.400 0.005 0.000 2.363 533 D HA -0.054 4.589 4.640 0.004 0.000 0.214 533 D C 1.874 178.179 176.300 0.007 0.000 1.093 533 D CA 0.526 54.530 54.000 0.006 0.000 0.837 533 D CB 0.089 40.893 40.800 0.005 0.000 0.948 533 D HN 0.119 nan 8.370 nan 0.000 0.507 534 S N -0.301 115.403 115.700 0.007 0.000 2.402 534 S HA 0.007 4.480 4.470 0.004 0.000 0.229 534 S C 1.894 176.500 174.600 0.010 0.000 1.021 534 S CA 0.988 59.193 58.200 0.008 0.000 0.974 534 S CB -0.199 63.005 63.200 0.007 0.000 0.800 534 S HN 0.409 nan 8.310 nan 0.000 0.484 535 A N -0.091 122.734 122.820 0.009 0.000 2.132 535 A HA 0.160 4.483 4.320 0.004 0.000 0.213 535 A C 2.146 179.736 177.584 0.011 0.000 1.154 535 A CA 1.242 53.285 52.037 0.010 0.000 0.753 535 A CB -0.719 18.286 19.000 0.007 0.000 0.826 535 A HN 0.533 nan 8.150 nan 0.000 0.469 536 T N -1.023 113.537 114.554 0.010 0.000 2.770 536 T HA -0.092 4.260 4.350 0.004 0.000 0.258 536 T C 2.106 176.814 174.700 0.015 0.000 1.039 536 T CA 1.833 63.940 62.100 0.010 0.000 1.143 536 T CB -0.460 68.413 68.868 0.009 0.000 0.866 536 T HN 0.488 nan 8.240 nan 0.000 0.428 537 T N 1.214 115.778 114.554 0.016 0.000 2.881 537 T HA -0.112 4.241 4.350 0.004 0.000 0.270 537 T C 1.878 176.594 174.700 0.027 0.000 1.068 537 T CA 1.504 63.617 62.100 0.022 0.000 1.131 537 T CB -0.249 68.631 68.868 0.020 0.000 0.871 537 T HN 0.538 nan 8.240 nan 0.000 0.479 538 E N -0.174 120.041 120.200 0.024 0.000 2.107 538 E HA -0.025 4.328 4.350 0.004 0.000 0.191 538 E C 1.597 178.215 176.600 0.030 0.000 0.982 538 E CA 0.936 57.353 56.400 0.028 0.000 0.809 538 E CB -0.018 29.695 29.700 0.023 0.000 0.756 538 E HN 0.430 nan 8.360 nan 0.000 0.459 539 S N 0.109 115.823 115.700 0.023 0.000 2.634 539 S HA 0.188 4.661 4.470 0.004 0.000 0.221 539 S C 0.738 175.351 174.600 0.022 0.000 0.952 539 S CA -0.024 58.188 58.200 0.020 0.000 0.930 539 S CB 0.253 63.460 63.200 0.011 0.000 0.780 539 S HN 0.239 nan 8.310 nan 0.000 0.498 540 L N 1.037 122.278 121.223 0.031 0.000 3.218 540 L HA 0.470 4.813 4.340 0.004 0.000 0.279 540 L C 0.829 177.731 176.870 0.053 0.000 1.287 540 L CA 0.062 54.924 54.840 0.036 0.000 1.024 540 L CB 0.242 42.320 42.059 0.031 0.000 1.409 540 L HN 0.065 nan 8.230 nan 0.000 0.580 541 R N 0.952 121.489 120.500 0.062 0.000 2.442 541 R HA 0.343 4.686 4.340 0.004 0.000 0.312 541 R C -0.637 175.726 176.300 0.106 0.000 0.869 541 R CA 0.329 56.479 56.100 0.084 0.000 1.043 541 R CB 0.815 31.163 30.300 0.080 0.000 1.433 541 R HN 0.068 nan 8.270 nan 0.000 0.634 542 A N -0.186 122.699 122.820 0.109 0.000 3.192 542 A HA 0.576 4.899 4.320 0.004 0.000 0.225 542 A C -0.112 177.508 177.584 0.060 0.000 1.208 542 A CA 0.324 52.459 52.037 0.164 0.000 1.176 542 A CB 0.257 19.338 19.000 0.135 0.000 1.318 542 A HN 0.324 nan 8.150 nan 0.000 0.804 543 A N -1.270 121.527 122.820 -0.039 0.000 2.631 543 A HA 0.286 4.609 4.320 0.004 0.000 0.179 543 A C 1.372 178.843 177.584 -0.188 0.000 1.492 543 A CA 1.286 53.220 52.037 -0.172 0.000 1.077 543 A CB -0.428 18.530 19.000 -0.070 0.000 1.249 543 A HN 0.490 nan 8.150 nan 0.000 0.466 544 T N 0.279 114.784 114.554 -0.081 0.000 2.896 544 T HA -0.036 4.316 4.350 0.004 0.000 0.263 544 T C 1.554 176.241 174.700 -0.021 0.000 1.050 544 T CA 1.812 63.906 62.100 -0.011 0.000 1.140 544 T CB -0.538 68.370 68.868 0.067 0.000 0.877 544 T HN 0.901 nan 8.240 nan 0.000 0.457 545 H N 0.703 119.787 119.070 0.023 0.000 2.567 545 H HA 0.121 4.680 4.556 0.004 0.000 0.276 545 H C 1.134 176.466 175.328 0.008 0.000 1.016 545 H CA 0.766 56.818 56.048 0.007 0.000 1.186 545 H CB -0.264 29.493 29.762 -0.007 0.000 1.351 545 H HN 0.201 nan 8.280 nan 0.000 0.605 546 D N 0.561 120.774 120.400 -0.311 0.000 2.201 546 D HA -0.075 4.568 4.640 0.004 0.000 0.209 546 D C 2.256 178.523 176.300 -0.055 0.000 0.961 546 D CA 1.532 55.424 54.000 -0.179 0.000 0.861 546 D CB -0.085 40.578 40.800 -0.228 0.000 0.997 546 D HN 0.476 nan 8.370 nan 0.000 0.486 547 V N -0.566 119.332 119.914 -0.026 0.000 3.406 547 V HA 0.158 4.281 4.120 0.004 0.000 0.263 547 V C 2.137 178.248 176.094 0.028 0.000 1.172 547 V CA 0.294 62.619 62.300 0.041 0.000 1.140 547 V CB -0.628 31.279 31.823 0.140 0.000 0.784 547 V HN 0.048 nan 8.190 nan 0.000 0.467 548 L N 0.966 122.204 121.223 0.024 0.000 2.141 548 L HA 0.022 4.364 4.340 0.004 0.000 0.209 548 L C 2.710 179.576 176.870 -0.006 0.000 1.094 548 L CA 1.633 56.483 54.840 0.017 0.000 0.763 548 L CB -0.454 41.630 42.059 0.040 0.000 0.908 548 L HN 0.369 nan 8.230 nan 0.000 0.437 549 A N -0.220 122.600 122.820 -0.000 0.000 1.972 549 A HA -0.087 4.236 4.320 0.004 0.000 0.219 549 A C 1.726 179.296 177.584 -0.023 0.000 1.169 549 A CA 1.186 53.219 52.037 -0.006 0.000 0.635 549 A CB -1.144 17.858 19.000 0.003 0.000 0.810 549 A HN 0.490 nan 8.150 nan 0.000 0.446 550 G N -0.041 108.737 108.800 -0.036 0.000 3.316 550 G HA2 0.460 4.422 3.960 0.004 0.000 0.255 550 G HA3 0.460 4.422 3.960 0.004 0.000 0.255 550 G C -0.374 174.467 174.900 -0.099 0.000 0.880 550 G CA 0.004 45.069 45.100 -0.058 0.000 1.956 550 G HN 0.320 nan 8.290 nan 0.000 0.634 551 L N 0.584 121.765 121.223 -0.071 0.000 2.710 551 L HA 0.429 4.772 4.340 0.004 0.000 0.260 551 L C 0.218 177.062 176.870 -0.042 0.000 0.993 551 L CA -0.563 54.232 54.840 -0.075 0.000 0.877 551 L CB 1.581 43.592 42.059 -0.081 0.000 1.461 551 L HN 0.319 nan 8.230 nan 0.000 0.413 552 T N 0.594 115.127 114.554 -0.036 0.000 2.718 552 T HA 0.079 4.432 4.350 0.004 0.000 0.265 552 T C 1.367 176.058 174.700 -0.014 0.000 1.014 552 T CA 0.488 62.576 62.100 -0.020 0.000 1.172 552 T CB 0.300 69.159 68.868 -0.015 0.000 1.007 552 T HN 0.815 nan 8.240 nan 0.000 0.500 553 A N 4.477 127.291 122.820 -0.010 0.000 1.892 553 A HA -0.154 4.169 4.320 0.004 0.000 0.218 553 A C 2.467 180.051 177.584 -0.001 0.000 1.188 553 A CA 1.701 53.734 52.037 -0.006 0.000 0.631 553 A CB -0.566 18.432 19.000 -0.002 0.000 0.822 553 A HN 0.805 nan 8.150 nan 0.000 0.447 554 R N 0.011 120.513 120.500 0.003 0.000 2.109 554 R HA -0.112 4.231 4.340 0.004 0.000 0.227 554 R C 2.126 178.430 176.300 0.007 0.000 1.132 554 R CA 2.013 58.118 56.100 0.008 0.000 0.907 554 R CB -0.787 29.519 30.300 0.010 0.000 0.825 554 R HN 0.734 nan 8.270 nan 0.000 0.432 555 E N -0.158 120.045 120.200 0.006 0.000 2.153 555 E HA -0.162 4.191 4.350 0.004 0.000 0.194 555 E C 1.888 178.494 176.600 0.009 0.000 0.988 555 E CA 1.177 57.583 56.400 0.009 0.000 0.811 555 E CB -0.142 29.563 29.700 0.008 0.000 0.746 555 E HN 0.420 nan 8.360 nan 0.000 0.466 556 A N 1.613 124.434 122.820 0.002 0.000 1.898 556 A HA -0.151 4.171 4.320 0.004 0.000 0.214 556 A C 2.059 179.637 177.584 -0.009 0.000 1.183 556 A CA 1.236 53.272 52.037 -0.002 0.000 0.622 556 A CB -0.239 18.755 19.000 -0.010 0.000 0.824 556 A HN 0.043 nan 8.150 nan 0.000 0.444 557 K N -0.063 120.332 120.400 -0.009 0.000 2.211 557 K HA -0.033 4.290 4.320 0.004 0.000 0.203 557 K C 1.678 178.268 176.600 -0.018 0.000 1.050 557 K CA 1.140 57.417 56.287 -0.017 0.000 0.945 557 K CB -0.179 32.317 32.500 -0.007 0.000 0.732 557 K HN 0.229 nan 8.250 nan 0.000 0.451 558 V N 1.344 121.258 119.914 -0.001 0.000 2.261 558 V HA -0.272 3.851 4.120 0.004 0.000 0.246 558 V C 2.160 178.268 176.094 0.023 0.000 1.047 558 V CA 1.582 63.889 62.300 0.012 0.000 1.015 558 V CB -0.351 31.486 31.823 0.023 0.000 0.642 558 V HN 0.241 nan 8.190 nan 0.000 0.446 559 L N -0.599 120.645 121.223 0.035 0.000 2.095 559 L HA -0.010 4.332 4.340 0.004 0.000 0.204 559 L C 2.511 179.302 176.870 -0.132 0.000 1.080 559 L CA 1.732 56.625 54.840 0.089 0.000 0.759 559 L CB -0.892 41.262 42.059 0.158 0.000 0.914 559 L HN 0.205 nan 8.230 nan 0.000 0.439 560 R N -0.292 120.112 120.500 -0.161 0.000 2.070 560 R HA -0.107 4.236 4.340 0.004 0.000 0.232 560 R C 0.829 176.947 176.300 -0.304 0.000 1.138 560 R CA 1.220 57.152 56.100 -0.280 0.000 0.936 560 R CB -0.061 30.157 30.300 -0.137 0.000 0.839 560 R HN 0.114 nan 8.270 nan 0.000 0.429 561 M N 1.508 121.011 119.600 -0.161 0.000 3.706 561 M HA 0.098 4.580 4.480 0.004 0.000 0.204 561 M C 0.512 176.758 176.300 -0.089 0.000 1.455 561 M CA 0.551 55.780 55.300 -0.118 0.000 1.659 561 M CB 0.665 33.227 32.600 -0.062 0.000 1.076 561 M HN 0.228 nan 8.290 nan 0.000 0.577 562 R N 0.430 120.853 120.500 -0.128 0.000 4.109 562 R HA 0.135 4.477 4.340 0.004 0.000 0.101 562 R C 1.040 177.388 176.300 0.081 0.000 0.690 562 R CA 0.835 56.943 56.100 0.013 0.000 1.473 562 R CB 0.106 30.482 30.300 0.127 0.000 1.608 562 R HN 0.418 nan 8.270 nan 0.000 0.431 563 F N -1.822 118.135 119.950 0.010 0.000 2.712 563 F HA 0.503 5.033 4.527 0.004 0.000 0.297 563 F C 1.509 177.299 175.800 -0.017 0.000 1.114 563 F CA 0.488 58.488 58.000 -0.000 0.000 1.305 563 F CB -0.596 38.394 39.000 -0.017 0.000 1.086 563 F HN 0.051 nan 8.300 nan 0.000 0.599 564 G N 1.491 109.868 108.800 -0.705 0.000 2.403 564 G HA2 -0.108 3.855 3.960 0.004 0.000 0.216 564 G HA3 -0.108 3.855 3.960 0.004 0.000 0.216 564 G C 1.535 176.313 174.900 -0.204 0.000 1.154 564 G CA 1.175 46.007 45.100 -0.446 0.000 0.784 564 G HN 0.495 nan 8.290 nan 0.000 0.538 565 I N -1.464 119.001 120.570 -0.174 0.000 3.790 565 I HA 0.230 4.403 4.170 0.004 0.000 0.305 565 I C 0.778 176.864 176.117 -0.052 0.000 1.253 565 I CA 0.204 61.445 61.300 -0.099 0.000 1.355 565 I CB 0.476 38.421 38.000 -0.091 0.000 1.137 565 I HN 0.017 nan 8.210 nan 0.000 0.435 566 D N -0.259 120.120 120.400 -0.034 0.000 2.535 566 D HA 0.428 5.071 4.640 0.004 0.000 0.240 566 D C -0.517 175.812 176.300 0.048 0.000 1.200 566 D CA -0.140 53.863 54.000 0.005 0.000 1.088 566 D CB 1.099 41.902 40.800 0.005 0.000 1.197 566 D HN -0.182 nan 8.370 nan 0.000 0.620 567 M N 0.580 120.225 119.600 0.074 0.000 2.501 567 M HA 0.348 4.830 4.480 0.004 0.000 0.293 567 M C -0.836 175.553 176.300 0.149 0.000 1.192 567 M CA -0.627 54.733 55.300 0.099 0.000 0.886 567 M CB 0.821 33.459 32.600 0.064 0.000 1.710 567 M HN 0.589 nan 8.290 nan 0.000 0.457 568 N N 0.699 119.478 118.700 0.132 0.000 4.161 568 N HA -0.151 4.592 4.740 0.004 0.000 0.323 568 N C -1.424 174.187 175.510 0.168 0.000 2.153 568 N CA 0.856 53.969 53.050 0.104 0.000 3.017 568 N CB 0.095 38.655 38.487 0.122 0.000 0.293 568 N HN 0.937 nan 8.380 nan 0.000 0.790 569 T N 1.653 116.194 114.554 -0.021 0.000 2.940 569 T HA 0.599 4.952 4.350 0.004 0.000 0.288 569 T C -1.546 172.986 174.700 -0.280 0.000 1.045 569 T CA 0.524 62.614 62.100 -0.016 0.000 1.018 569 T CB 0.501 69.353 68.868 -0.027 0.000 1.151 569 T HN 0.635 nan 8.240 nan 0.000 0.529 570 D N 1.680 121.993 120.400 -0.145 0.000 4.353 570 D HA -0.104 4.538 4.640 0.004 0.000 0.242 570 D C -0.197 175.888 176.300 -0.359 0.000 1.063 570 D CA 0.889 54.787 54.000 -0.170 0.000 1.224 570 D CB -1.010 39.698 40.800 -0.152 0.000 0.831 570 D HN 0.746 nan 8.370 nan 0.000 0.405 571 H N -0.561 118.503 119.070 -0.010 0.000 3.255 571 H HA 0.162 4.721 4.556 0.004 0.000 0.256 571 H C 1.452 176.768 175.328 -0.019 0.000 1.049 571 H CA 0.764 56.804 56.048 -0.014 0.000 1.202 571 H CB 0.856 30.609 29.762 -0.015 0.000 1.497 571 H HN 0.378 nan 8.280 nan 0.000 0.503 572 T N 0.570 115.170 114.554 0.077 0.000 13.594 572 T HA -0.334 4.018 4.350 0.004 0.000 0.419 572 T C 1.434 176.148 174.700 0.024 0.000 1.441 572 T CA 1.894 64.014 62.100 0.033 0.000 2.350 572 T CB -1.183 67.694 68.868 0.014 0.000 2.790 572 T HN 0.230 nan 8.240 nan 0.000 0.516 573 L N 1.968 123.204 121.223 0.022 0.000 2.549 573 L HA 0.082 4.424 4.340 0.004 0.000 0.229 573 L C 2.483 179.343 176.870 -0.016 0.000 1.158 573 L CA 1.566 56.406 54.840 0.001 0.000 0.842 573 L CB -0.346 41.715 42.059 0.004 0.000 0.952 573 L HN 0.513 nan 8.230 nan 0.000 0.452 574 E N 0.111 120.311 120.200 0.001 0.000 2.290 574 E HA -0.080 4.272 4.350 0.004 0.000 0.197 574 E C 1.681 178.225 176.600 -0.093 0.000 0.948 574 E CA 0.051 56.419 56.400 -0.054 0.000 0.895 574 E CB 0.349 30.009 29.700 -0.067 0.000 0.865 574 E HN 0.458 nan 8.360 nan 0.000 0.486 575 E N 0.499 120.679 120.200 -0.033 0.000 2.274 575 E HA -0.116 4.237 4.350 0.004 0.000 0.194 575 E C 2.146 178.685 176.600 -0.101 0.000 0.996 575 E CA 1.078 57.449 56.400 -0.048 0.000 0.840 575 E CB 0.281 29.997 29.700 0.026 0.000 0.772 575 E HN 0.272 nan 8.360 nan 0.000 0.491 576 V N -1.962 117.893 119.914 -0.097 0.000 2.759 576 V HA 0.024 4.147 4.120 0.004 0.000 0.256 576 V C 1.789 177.745 176.094 -0.230 0.000 1.080 576 V CA 1.693 63.924 62.300 -0.115 0.000 1.101 576 V CB -0.443 31.338 31.823 -0.070 0.000 0.698 576 V HN 0.183 nan 8.190 nan 0.000 0.477 577 G N -0.514 108.092 108.800 -0.323 0.000 3.393 577 G HA2 0.139 4.102 3.960 0.004 0.000 0.255 577 G HA3 0.139 4.102 3.960 0.004 0.000 0.255 577 G C 1.231 175.547 174.900 -0.973 0.000 1.097 577 G CA 0.303 45.020 45.100 -0.638 0.000 0.780 577 G HN 0.510 nan 8.290 nan 0.000 0.540 578 K N 0.424 120.491 120.400 -0.554 0.000 2.242 578 K HA 0.031 4.354 4.320 0.004 0.000 0.200 578 K C 2.247 178.696 176.600 -0.252 0.000 1.050 578 K CA 0.930 57.001 56.287 -0.360 0.000 0.981 578 K CB 0.097 32.496 32.500 -0.169 0.000 0.795 578 K HN 0.452 nan 8.250 nan 0.000 0.477 579 Q N -0.978 118.681 119.800 -0.235 0.000 2.316 579 Q HA 0.109 4.452 4.340 0.004 0.000 0.235 579 Q C -0.557 175.538 176.000 0.157 0.000 0.863 579 Q CA -0.285 55.521 55.803 0.006 0.000 0.939 579 Q CB 0.038 28.776 28.738 0.001 0.000 1.108 579 Q HN 0.082 nan 8.270 nan 0.000 0.522 580 F N 2.100 122.048 119.950 -0.002 0.000 2.576 580 F HA -0.274 4.256 4.527 0.004 0.000 0.316 580 F C 0.291 176.090 175.800 -0.001 0.000 1.063 580 F CA 1.061 59.059 58.000 -0.002 0.000 1.093 580 F CB -1.399 37.598 39.000 -0.004 0.000 1.399 580 F HN 0.429 nan 8.300 nan 0.000 0.819 581 D N -0.397 120.058 120.400 0.093 0.000 2.295 581 D HA 0.284 4.927 4.640 0.004 0.000 0.088 581 D C 0.469 176.790 176.300 0.035 0.000 1.406 581 D CA 0.968 55.008 54.000 0.066 0.000 1.347 581 D CB -0.168 40.664 40.800 0.052 0.000 2.470 581 D HN 0.107 nan 8.370 nan 0.000 0.195 582 V N 0.329 120.253 119.914 0.017 0.000 3.751 582 V HA 0.649 4.772 4.120 0.004 0.000 0.274 582 V C 1.242 177.336 176.094 -0.001 0.000 0.960 582 V CA 0.584 62.890 62.300 0.009 0.000 0.960 582 V CB -0.091 31.737 31.823 0.007 0.000 1.244 582 V HN 0.665 nan 8.190 nan 0.000 0.417 583 T N -0.864 113.690 114.554 -0.001 0.000 3.030 583 T HA 0.320 4.672 4.350 0.004 0.000 0.274 583 T C 1.012 175.707 174.700 -0.009 0.000 1.187 583 T CA 0.101 62.197 62.100 -0.006 0.000 0.949 583 T CB 0.276 69.143 68.868 -0.001 0.000 2.268 583 T HN 0.903 nan 8.240 nan 0.000 0.554 584 R N 0.157 120.653 120.500 -0.006 0.000 2.334 584 R HA 0.302 4.645 4.340 0.004 0.000 0.220 584 R C 1.699 177.998 176.300 -0.002 0.000 0.917 584 R CA -0.079 56.018 56.100 -0.005 0.000 1.073 584 R CB -0.018 30.280 30.300 -0.004 0.000 1.056 584 R HN 0.519 nan 8.270 nan 0.000 0.506 585 E N 2.452 122.651 120.200 -0.001 0.000 2.051 585 E HA -0.055 4.298 4.350 0.004 0.000 0.189 585 E C 1.328 177.929 176.600 0.002 0.000 0.979 585 E CA 0.871 57.272 56.400 0.001 0.000 0.803 585 E CB 0.140 29.841 29.700 0.002 0.000 0.761 585 E HN 0.370 nan 8.360 nan 0.000 0.451 586 R N 0.433 120.935 120.500 0.003 0.000 2.323 586 R HA 0.049 4.391 4.340 0.004 0.000 0.198 586 R C 2.025 178.328 176.300 0.007 0.000 0.988 586 R CA -0.053 56.050 56.100 0.005 0.000 1.041 586 R CB 0.022 30.325 30.300 0.006 0.000 0.926 586 R HN 0.216 nan 8.270 nan 0.000 0.476 587 I N 0.925 121.498 120.570 0.005 0.000 2.454 587 I HA -0.266 3.906 4.170 0.004 0.000 0.254 587 I C 2.464 178.585 176.117 0.008 0.000 1.156 587 I CA 1.431 62.736 61.300 0.008 0.000 1.433 587 I CB -0.711 37.292 38.000 0.005 0.000 1.082 587 I HN 0.205 nan 8.210 nan 0.000 0.432 588 R N 1.014 121.517 120.500 0.004 0.000 2.195 588 R HA -0.015 4.328 4.340 0.004 0.000 0.197 588 R C 1.942 178.245 176.300 0.006 0.000 0.990 588 R CA 0.574 56.676 56.100 0.003 0.000 1.048 588 R CB -0.089 30.210 30.300 -0.001 0.000 0.997 588 R HN 0.396 nan 8.270 nan 0.000 0.502 589 Q N 0.680 120.484 119.800 0.007 0.000 2.020 589 Q HA -0.040 4.303 4.340 0.004 0.000 0.198 589 Q C 2.185 178.192 176.000 0.012 0.000 0.974 589 Q CA 1.574 57.382 55.803 0.008 0.000 0.829 589 Q CB -0.055 28.688 28.738 0.007 0.000 0.894 589 Q HN 0.356 nan 8.270 nan 0.000 0.433 590 I N 0.955 121.533 120.570 0.013 0.000 2.208 590 I HA -0.306 3.867 4.170 0.004 0.000 0.245 590 I C 2.153 178.285 176.117 0.024 0.000 1.097 590 I CA 1.536 62.846 61.300 0.017 0.000 1.363 590 I CB -0.349 37.662 38.000 0.018 0.000 1.051 590 I HN 0.333 nan 8.210 nan 0.000 0.413 591 E N 0.944 121.159 120.200 0.025 0.000 2.051 591 E HA -0.208 4.145 4.350 0.004 0.000 0.192 591 E C 2.375 178.990 176.600 0.025 0.000 0.991 591 E CA 1.332 57.751 56.400 0.032 0.000 0.799 591 E CB -0.203 29.513 29.700 0.025 0.000 0.748 591 E HN 0.532 nan 8.360 nan 0.000 0.449 592 A N 1.808 124.638 122.820 0.017 0.000 1.877 592 A HA -0.181 4.142 4.320 0.004 0.000 0.216 592 A C 1.990 179.584 177.584 0.018 0.000 1.186 592 A CA 1.199 53.245 52.037 0.015 0.000 0.620 592 A CB -0.206 18.801 19.000 0.011 0.000 0.822 592 A HN -0.031 nan 8.150 nan 0.000 0.443 593 K N 0.053 120.463 120.400 0.017 0.000 2.147 593 K HA -0.055 4.268 4.320 0.004 0.000 0.205 593 K C 2.119 178.731 176.600 0.020 0.000 1.049 593 K CA 1.306 57.603 56.287 0.016 0.000 0.936 593 K CB -0.679 31.829 32.500 0.013 0.000 0.722 593 K HN 0.484 nan 8.250 nan 0.000 0.446 594 A N 1.189 124.025 122.820 0.025 0.000 1.930 594 A HA -0.025 4.298 4.320 0.004 0.000 0.215 594 A C 2.307 179.914 177.584 0.038 0.000 1.176 594 A CA 0.643 52.700 52.037 0.032 0.000 0.632 594 A CB -0.449 18.576 19.000 0.041 0.000 0.819 594 A HN 0.136 nan 8.150 nan 0.000 0.445 595 L N -0.707 120.537 121.223 0.036 0.000 1.990 595 L HA -0.245 4.098 4.340 0.004 0.000 0.213 595 L C 2.733 179.626 176.870 0.038 0.000 1.072 595 L CA 1.792 56.654 54.840 0.037 0.000 0.755 595 L CB -0.521 41.555 42.059 0.028 0.000 0.889 595 L HN 0.346 nan 8.230 nan 0.000 0.432 596 R N -0.031 120.488 120.500 0.032 0.000 2.293 596 R HA -0.124 4.219 4.340 0.004 0.000 0.219 596 R C 2.001 178.326 176.300 0.041 0.000 1.091 596 R CA 0.772 56.891 56.100 0.032 0.000 1.004 596 R CB -0.096 30.219 30.300 0.025 0.000 0.865 596 R HN 0.416 nan 8.270 nan 0.000 0.469 597 K N -0.009 120.416 120.400 0.042 0.000 2.361 597 K HA 0.083 4.406 4.320 0.004 0.000 0.196 597 K C 1.361 178.007 176.600 0.076 0.000 1.039 597 K CA 0.166 56.481 56.287 0.048 0.000 1.001 597 K CB 0.304 32.818 32.500 0.024 0.000 0.795 597 K HN 0.052 nan 8.250 nan 0.000 0.495 598 L N 0.870 122.135 121.223 0.070 0.000 2.551 598 L HA -0.042 4.301 4.340 0.004 0.000 0.228 598 L C 1.566 178.485 176.870 0.080 0.000 1.153 598 L CA 1.163 56.051 54.840 0.081 0.000 0.851 598 L CB -0.511 41.590 42.059 0.069 0.000 0.959 598 L HN 0.047 nan 8.230 nan 0.000 0.451 599 R N -1.393 119.153 120.500 0.077 0.000 2.235 599 R HA -0.085 4.258 4.340 0.004 0.000 0.213 599 R C 2.171 178.513 176.300 0.069 0.000 1.059 599 R CA 0.406 56.542 56.100 0.060 0.000 0.997 599 R CB -0.551 29.778 30.300 0.049 0.000 0.884 599 R HN 0.403 nan 8.270 nan 0.000 0.462 600 H N 0.841 119.918 119.070 0.012 0.000 2.293 600 H HA 0.023 4.582 4.556 0.005 0.000 0.300 600 H C -1.201 174.131 175.328 0.007 0.000 1.082 600 H CA 0.691 56.744 56.048 0.009 0.000 1.308 600 H CB -0.786 28.980 29.762 0.007 0.000 1.375 600 H HN -0.051 nan 8.280 nan 0.000 0.495 601 P HA 0.033 nan 4.420 nan 0.000 0.263 601 P C -0.096 177.150 177.300 -0.089 0.000 1.276 601 P CA 0.409 63.464 63.100 -0.075 0.000 0.986 601 P CB 0.559 32.284 31.700 0.043 0.000 1.105 602 S N 3.068 118.679 115.700 -0.150 0.000 2.370 602 S HA 0.004 4.477 4.470 0.004 0.000 0.214 602 S C 1.784 176.347 174.600 -0.062 0.000 1.033 602 S CA 0.319 58.465 58.200 -0.090 0.000 0.941 602 S CB -0.081 63.057 63.200 -0.103 0.000 0.886 602 S HN 0.359 nan 8.310 nan 0.000 0.521 603 R N 1.911 122.368 120.500 -0.073 0.000 2.120 603 R HA 0.193 4.536 4.340 0.004 0.000 0.234 603 R C 0.554 176.833 176.300 -0.035 0.000 1.123 603 R CA 0.560 56.632 56.100 -0.047 0.000 0.975 603 R CB -0.956 29.315 30.300 -0.048 0.000 0.866 603 R HN 0.247 nan 8.270 nan 0.000 0.446 604 S N 0.802 116.477 115.700 -0.042 0.000 2.541 604 S HA 0.399 4.871 4.470 0.004 0.000 0.283 604 S C -0.377 174.218 174.600 -0.008 0.000 1.196 604 S CA -0.592 57.593 58.200 -0.026 0.000 1.062 604 S CB 2.326 65.505 63.200 -0.035 0.000 1.009 604 S HN 0.046 nan 8.310 nan 0.000 0.502 605 E N 0.775 120.982 120.200 0.010 0.000 2.392 605 E HA 0.656 5.009 4.350 0.004 0.000 0.279 605 E C -0.710 175.922 176.600 0.052 0.000 0.964 605 E CA -0.493 55.926 56.400 0.031 0.000 0.777 605 E CB 1.507 31.223 29.700 0.027 0.000 1.249 605 E HN 0.253 nan 8.360 nan 0.000 0.449 606 V N 2.181 122.138 119.914 0.071 0.000 3.474 606 V HA 0.030 4.152 4.120 0.004 0.000 0.195 606 V C 1.156 177.309 176.094 0.099 0.000 1.431 606 V CA -0.072 62.284 62.300 0.094 0.000 1.268 606 V CB -0.098 31.798 31.823 0.122 0.000 1.195 606 V HN 0.603 nan 8.190 nan 0.000 0.542 607 L N 0.507 121.787 121.223 0.095 0.000 2.109 607 L HA 0.094 4.437 4.340 0.004 0.000 0.207 607 L C 1.663 178.594 176.870 0.101 0.000 1.086 607 L CA 1.431 56.328 54.840 0.094 0.000 0.760 607 L CB -0.958 41.151 42.059 0.083 0.000 0.910 607 L HN 0.223 nan 8.230 nan 0.000 0.437 608 R N 1.011 121.560 120.500 0.082 0.000 3.247 608 R HA 0.050 4.393 4.340 0.004 0.000 0.212 608 R C 0.560 176.905 176.300 0.075 0.000 1.604 608 R CA 0.812 56.956 56.100 0.072 0.000 1.279 608 R CB -0.247 30.083 30.300 0.050 0.000 1.277 608 R HN 0.508 nan 8.270 nan 0.000 0.669 609 S N 0.707 116.469 115.700 0.102 0.000 1.946 609 S HA -0.076 4.397 4.470 0.004 0.000 0.223 609 S C 1.038 175.703 174.600 0.108 0.000 0.832 609 S CA -0.416 57.837 58.200 0.089 0.000 1.453 609 S CB -0.712 62.542 63.200 0.089 0.000 0.947 609 S HN 0.326 nan 8.310 nan 0.000 0.408 610 F N 3.553 123.510 119.950 0.012 0.000 2.037 610 F HA 0.447 4.977 4.527 0.005 0.000 0.291 610 F C 0.635 176.434 175.800 -0.001 0.000 1.137 610 F CA 1.407 59.410 58.000 0.005 0.000 1.178 610 F CB -0.384 38.617 39.000 0.001 0.000 0.995 610 F HN 0.181 nan 8.300 nan 0.000 0.472 611 L N 0.000 121.317 121.223 0.157 0.000 2.949 611 L HA 0.000 4.343 4.340 0.004 0.000 0.249 611 L CA 0.000 54.856 54.840 0.026 0.000 0.813 611 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 611 L HN 0.000 nan 8.230 nan 0.000 0.502