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 3eoo_1_C DATA FIRST_RESID 7 DATA SEQUENCE ISAGAKFRAA VAAEQPLQVV GAITAYAAKM AEAVGFKAVY LSGGGVAANS DATA SEQUENCE LGIPDLGIST MDDVLVDANR ITNATNLPLL VDIDTGWGGA FNIARTIRSF DATA SEQUENCE IKAGVGAVHL EDQVGQKRCG HRPGKECVPA GEMVDRIKAA VDARTDETFV DATA SEQUENCE IMARTDAAAA EGIDAAIERA IAYVEAGADM IFPEAMKTLD DYRRFKEAVK DATA SEQUENCE VPILANLTEF GSTPLFTLDE LKGANVDIAL YCCGAYRAMN KAALNFYETV DATA SEQUENCE RRDGTQKAAV PTMQTRAQLY DYLGYYAYEE KLDQLFN 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.156 176.117 0.065 0.000 1.063 7 I CA 0.000 61.331 61.300 0.052 0.000 1.566 7 I CB 0.000 38.031 38.000 0.051 0.000 1.214 8 S N 4.145 119.891 115.700 0.076 0.000 2.584 8 S HA 0.412 4.882 4.470 -0.000 0.000 0.270 8 S C 1.283 175.955 174.600 0.120 0.000 1.346 8 S CA 0.352 58.610 58.200 0.096 0.000 1.018 8 S CB 1.755 65.021 63.200 0.109 0.000 0.899 8 S HN 0.773 nan 8.310 nan 0.000 0.542 9 A N 2.459 125.361 122.820 0.138 0.000 2.067 9 A HA 0.199 4.519 4.320 -0.000 0.000 0.219 9 A C 2.119 179.814 177.584 0.186 0.000 1.158 9 A CA 1.302 53.431 52.037 0.154 0.000 0.661 9 A CB -1.595 17.494 19.000 0.149 0.000 0.801 9 A HN 1.126 nan 8.150 nan 0.000 0.452 10 G N -0.175 108.752 108.800 0.212 0.000 2.421 10 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.216 10 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.216 10 G C 1.768 176.789 174.900 0.202 0.000 1.171 10 G CA 1.343 46.568 45.100 0.207 0.000 0.775 10 G HN 0.737 nan 8.290 nan 0.000 0.543 11 A N 0.785 123.701 122.820 0.161 0.000 1.902 11 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 11 A C 2.296 179.953 177.584 0.123 0.000 1.181 11 A CA 2.046 54.157 52.037 0.125 0.000 0.623 11 A CB -0.405 18.653 19.000 0.096 0.000 0.818 11 A HN 0.378 nan 8.150 nan 0.000 0.443 12 K N -1.737 118.745 120.400 0.138 0.000 2.063 12 K HA -0.159 4.160 4.320 -0.000 0.000 0.208 12 K C 1.777 178.476 176.600 0.165 0.000 1.048 12 K CA 1.684 58.051 56.287 0.133 0.000 0.928 12 K CB -0.329 32.253 32.500 0.136 0.000 0.713 12 K HN 0.512 nan 8.250 nan 0.000 0.442 13 F N 1.883 121.859 119.950 0.043 0.000 2.113 13 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 13 F C 2.166 177.980 175.800 0.023 0.000 1.103 13 F CA 1.336 59.355 58.000 0.031 0.000 1.248 13 F CB -0.037 38.972 39.000 0.014 0.000 0.999 13 F HN -0.144 nan 8.300 nan 0.000 0.475 14 R N 0.175 120.728 120.500 0.088 0.000 2.091 14 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 14 R C 2.428 178.688 176.300 -0.067 0.000 1.136 14 R CA 1.309 57.394 56.100 -0.024 0.000 0.959 14 R CB -0.963 29.372 30.300 0.059 0.000 0.856 14 R HN 0.396 nan 8.270 nan 0.000 0.437 15 A N 1.363 124.173 122.820 -0.017 0.000 1.883 15 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 15 A C 2.405 179.956 177.584 -0.055 0.000 1.186 15 A CA 1.789 53.815 52.037 -0.019 0.000 0.624 15 A CB -0.720 18.289 19.000 0.015 0.000 0.822 15 A HN 0.411 nan 8.150 nan 0.000 0.444 16 A N -0.575 122.196 122.820 -0.081 0.000 1.933 16 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 16 A C 2.183 179.669 177.584 -0.164 0.000 1.175 16 A CA 1.797 53.774 52.037 -0.100 0.000 0.628 16 A CB -0.845 18.106 19.000 -0.082 0.000 0.814 16 A HN 0.467 nan 8.150 nan 0.000 0.444 17 V N -0.343 119.408 119.914 -0.270 0.000 2.427 17 V HA -0.174 3.945 4.120 -0.000 0.000 0.248 17 V C 2.927 178.941 176.094 -0.133 0.000 1.051 17 V CA 1.708 63.860 62.300 -0.248 0.000 1.048 17 V CB -1.267 30.364 31.823 -0.320 0.000 0.666 17 V HN 0.572 nan 8.190 nan 0.000 0.456 18 A N -0.029 122.730 122.820 -0.102 0.000 2.014 18 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 18 A C 2.233 179.788 177.584 -0.048 0.000 1.163 18 A CA 1.671 53.672 52.037 -0.060 0.000 0.652 18 A CB -0.422 18.553 19.000 -0.041 0.000 0.808 18 A HN 0.571 nan 8.150 nan 0.000 0.449 19 A N -1.495 121.295 122.820 -0.050 0.000 2.195 19 A HA 0.311 4.631 4.320 -0.000 0.000 0.210 19 A C 0.685 178.249 177.584 -0.033 0.000 1.165 19 A CA 0.535 52.551 52.037 -0.034 0.000 0.806 19 A CB 0.061 19.046 19.000 -0.025 0.000 0.847 19 A HN 0.469 nan 8.150 nan 0.000 0.482 20 E N 1.025 121.199 120.200 -0.043 0.000 2.294 20 E HA 0.277 4.627 4.350 -0.000 0.000 0.272 20 E C -1.594 174.982 176.600 -0.041 0.000 0.896 20 E CA -0.487 55.893 56.400 -0.033 0.000 0.802 20 E CB 0.724 30.412 29.700 -0.021 0.000 1.267 20 E HN 0.481 nan 8.360 nan 0.000 0.406 21 Q N 4.374 124.153 119.800 -0.035 0.000 2.275 21 Q HA 0.512 4.851 4.340 -0.000 0.000 0.266 21 Q C -2.710 173.268 176.000 -0.036 0.000 1.002 21 Q CA -2.175 53.603 55.803 -0.042 0.000 0.761 21 Q CB 2.268 30.980 28.738 -0.044 0.000 1.255 21 Q HN 0.276 nan 8.270 nan 0.000 0.446 22 P HA 0.144 nan 4.420 nan 0.000 0.274 22 P C -0.682 176.602 177.300 -0.027 0.000 1.237 22 P CA -0.671 62.397 63.100 -0.053 0.000 0.793 22 P CB 0.839 32.495 31.700 -0.074 0.000 0.977 23 L N 1.770 122.968 121.223 -0.042 0.000 2.290 23 L HA 0.200 4.540 4.340 -0.000 0.000 0.284 23 L C 0.210 177.115 176.870 0.059 0.000 1.078 23 L CA 0.139 54.974 54.840 -0.009 0.000 0.815 23 L CB 0.193 42.208 42.059 -0.073 0.000 1.162 23 L HN 0.254 nan 8.230 nan 0.000 0.435 24 Q N 4.265 124.164 119.800 0.166 0.000 2.288 24 Q HA 0.437 4.777 4.340 -0.000 0.000 0.258 24 Q C -0.895 175.272 176.000 0.280 0.000 0.957 24 Q CA -0.272 55.727 55.803 0.327 0.000 0.919 24 Q CB 1.984 30.987 28.738 0.441 0.000 1.185 24 Q HN 0.633 nan 8.270 nan 0.000 0.408 25 V N 2.735 122.772 119.914 0.205 0.000 2.577 25 V HA 0.651 4.771 4.120 -0.000 0.000 0.303 25 V C -0.745 175.370 176.094 0.036 0.000 1.042 25 V CA -0.694 61.666 62.300 0.100 0.000 0.872 25 V CB 1.696 33.605 31.823 0.143 0.000 0.998 25 V HN 0.530 nan 8.190 nan 0.000 0.423 26 V N 3.516 123.340 119.914 -0.151 0.000 2.581 26 V HA 0.986 5.106 4.120 -0.000 0.000 0.303 26 V C 0.730 176.817 176.094 -0.012 0.000 1.041 26 V CA -0.026 62.171 62.300 -0.171 0.000 0.907 26 V CB 1.217 32.699 31.823 -0.569 0.000 0.994 26 V HN 1.223 nan 8.190 nan 0.000 0.442 27 G N 1.805 110.665 108.800 0.099 0.000 2.467 27 G HA2 0.645 4.605 3.960 -0.000 0.000 0.257 27 G HA3 0.645 4.605 3.960 -0.000 0.000 0.257 27 G C -0.242 174.727 174.900 0.116 0.000 1.227 27 G CA -0.019 45.221 45.100 0.234 0.000 0.835 27 G HN 1.685 nan 8.290 nan 0.000 0.556 28 A N 1.527 124.411 122.820 0.106 0.000 2.374 28 A HA 0.559 4.878 4.320 -0.000 0.000 0.305 28 A C 0.738 178.368 177.584 0.076 0.000 1.053 28 A CA -0.696 51.383 52.037 0.070 0.000 0.726 28 A CB 1.100 20.113 19.000 0.021 0.000 1.229 28 A HN 1.096 nan 8.150 nan 0.000 0.431 29 I N 0.183 120.807 120.570 0.090 0.000 3.603 29 I HA 0.194 4.363 4.170 -0.000 0.000 0.297 29 I C 0.783 176.916 176.117 0.027 0.000 1.269 29 I CA 0.844 62.170 61.300 0.043 0.000 1.361 29 I CB -0.099 37.902 38.000 0.001 0.000 1.063 29 I HN 0.530 nan 8.210 nan 0.000 0.448 30 T N -3.109 111.472 114.554 0.045 0.000 2.901 30 T HA 0.737 5.087 4.350 -0.000 0.000 0.293 30 T C 0.897 175.633 174.700 0.060 0.000 1.084 30 T CA -0.273 61.860 62.100 0.055 0.000 1.008 30 T CB 2.089 71.009 68.868 0.087 0.000 1.170 30 T HN 0.014 nan 8.240 nan 0.000 0.509 31 A N 0.571 123.435 122.820 0.072 0.000 1.908 31 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 31 A C 1.975 179.623 177.584 0.106 0.000 1.181 31 A CA 1.888 53.972 52.037 0.078 0.000 0.627 31 A CB -1.513 17.534 19.000 0.078 0.000 0.818 31 A HN 0.966 nan 8.150 nan 0.000 0.445 32 Y N 0.680 120.990 120.300 0.017 0.000 2.181 32 Y HA -0.086 4.464 4.550 -0.000 0.000 0.288 32 Y C 2.662 178.562 175.900 0.000 0.000 1.146 32 Y CA 1.057 59.167 58.100 0.016 0.000 1.164 32 Y CB -0.732 37.736 38.460 0.014 0.000 0.982 32 Y HN 0.315 nan 8.280 nan 0.000 0.515 33 A N 0.569 123.319 122.820 -0.117 0.000 1.917 33 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 33 A C 2.470 179.951 177.584 -0.170 0.000 1.182 33 A CA 2.275 54.202 52.037 -0.183 0.000 0.633 33 A CB -1.543 17.434 19.000 -0.039 0.000 0.819 33 A HN 0.616 nan 8.150 nan 0.000 0.448 34 A N -0.570 122.203 122.820 -0.078 0.000 1.902 34 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 34 A C 2.124 179.681 177.584 -0.046 0.000 1.181 34 A CA 1.752 53.768 52.037 -0.036 0.000 0.623 34 A CB -0.414 18.592 19.000 0.010 0.000 0.818 34 A HN 0.532 nan 8.150 nan 0.000 0.443 35 K N -1.113 119.241 120.400 -0.077 0.000 2.063 35 K HA -0.123 4.196 4.320 -0.000 0.000 0.208 35 K C 2.124 178.663 176.600 -0.101 0.000 1.048 35 K CA 1.763 58.024 56.287 -0.043 0.000 0.928 35 K CB -0.281 32.223 32.500 0.007 0.000 0.713 35 K HN 0.513 nan 8.250 nan 0.000 0.442 36 M N 0.155 119.556 119.600 -0.332 0.000 2.067 36 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 36 M C 2.359 178.589 176.300 -0.117 0.000 1.069 36 M CA 1.720 56.782 55.300 -0.396 0.000 1.117 36 M CB -0.335 31.895 32.600 -0.618 0.000 1.334 36 M HN 0.216 nan 8.290 nan 0.000 0.407 37 A N -0.046 122.740 122.820 -0.055 0.000 1.927 37 A HA -0.293 4.026 4.320 -0.000 0.000 0.220 37 A C 1.956 179.682 177.584 0.236 0.000 1.185 37 A CA 2.363 54.472 52.037 0.121 0.000 0.639 37 A CB -0.991 18.010 19.000 0.002 0.000 0.820 37 A HN 0.640 nan 8.150 nan 0.000 0.451 38 E N -0.449 119.828 120.200 0.130 0.000 2.072 38 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 38 E C 2.150 178.825 176.600 0.126 0.000 0.985 38 E CA 0.928 57.411 56.400 0.138 0.000 0.801 38 E CB -0.274 29.489 29.700 0.106 0.000 0.750 38 E HN 0.546 nan 8.360 nan 0.000 0.452 39 A N 0.595 123.495 122.820 0.134 0.000 1.902 39 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 39 A C 2.334 179.996 177.584 0.130 0.000 1.181 39 A CA 1.468 53.612 52.037 0.178 0.000 0.623 39 A CB -0.616 18.597 19.000 0.355 0.000 0.818 39 A HN 0.233 nan 8.150 nan 0.000 0.443 40 V N -1.065 118.911 119.914 0.103 0.000 2.913 40 V HA 0.120 4.240 4.120 -0.000 0.000 0.260 40 V C 1.913 177.932 176.094 -0.126 0.000 1.098 40 V CA 1.470 63.781 62.300 0.018 0.000 1.121 40 V CB -0.943 30.913 31.823 0.056 0.000 0.714 40 V HN 1.177 nan 8.190 nan 0.000 0.487 41 G N -1.205 107.551 108.800 -0.073 0.000 2.184 41 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.206 41 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.206 41 G C -0.063 174.740 174.900 -0.163 0.000 0.995 41 G CA -0.408 44.616 45.100 -0.126 0.000 0.651 41 G HN 0.336 nan 8.290 nan 0.000 0.511 42 F N 1.092 121.047 119.950 0.008 0.000 2.553 42 F HA 0.380 4.907 4.527 -0.000 0.000 0.356 42 F C 1.829 177.649 175.800 0.033 0.000 1.142 42 F CA 0.602 58.612 58.000 0.016 0.000 1.322 42 F CB 0.687 39.698 39.000 0.019 0.000 1.126 42 F HN -0.096 nan 8.300 nan 0.000 0.599 43 K N 1.316 121.865 120.400 0.248 0.000 2.367 43 K HA 0.468 4.787 4.320 -0.000 0.000 0.194 43 K C -0.085 176.621 176.600 0.177 0.000 1.027 43 K CA 0.280 56.661 56.287 0.157 0.000 1.075 43 K CB 0.434 32.989 32.500 0.092 0.000 0.845 43 K HN 0.607 nan 8.250 nan 0.000 0.529 44 A N 0.821 123.770 122.820 0.214 0.000 2.594 44 A HA 0.559 4.878 4.320 -0.000 0.000 0.295 44 A C -0.898 176.785 177.584 0.166 0.000 1.071 44 A CA -0.789 51.382 52.037 0.223 0.000 0.685 44 A CB 1.380 20.566 19.000 0.309 0.000 1.285 44 A HN -0.064 nan 8.150 nan 0.000 0.405 45 V N -1.401 118.604 119.914 0.152 0.000 3.126 45 V HA 0.901 5.020 4.120 -0.000 0.000 0.314 45 V C -0.828 175.369 176.094 0.171 0.000 1.138 45 V CA -0.934 61.432 62.300 0.110 0.000 1.034 45 V CB 1.595 33.454 31.823 0.060 0.000 1.075 45 V HN 1.380 nan 8.190 nan 0.000 0.442 46 Y N 1.743 122.050 120.300 0.012 0.000 2.442 46 Y HA 0.789 5.339 4.550 -0.000 0.000 0.344 46 Y C -1.259 174.661 175.900 0.032 0.000 0.976 46 Y CA -1.290 56.822 58.100 0.020 0.000 1.040 46 Y CB 2.129 40.608 38.460 0.031 0.000 1.228 46 Y HN 0.828 nan 8.280 nan 0.000 0.451 47 L N 6.054 126.856 121.223 -0.701 0.000 2.295 47 L HA 0.485 4.825 4.340 -0.000 0.000 0.281 47 L C -0.469 175.835 176.870 -0.943 0.000 1.018 47 L CA -0.169 54.337 54.840 -0.556 0.000 0.841 47 L CB 0.901 42.792 42.059 -0.280 0.000 1.218 47 L HN 0.646 nan 8.230 nan 0.000 0.424 48 S N 2.981 118.369 115.700 -0.519 0.000 2.523 48 S HA 0.428 4.898 4.470 -0.000 0.000 0.275 48 S C 1.400 175.988 174.600 -0.021 0.000 1.281 48 S CA 0.062 58.193 58.200 -0.115 0.000 1.050 48 S CB 1.204 64.613 63.200 0.348 0.000 0.937 48 S HN 0.888 nan 8.310 nan 0.000 0.492 49 G N 3.928 112.748 108.800 0.033 0.000 2.421 49 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.216 49 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.216 49 G C 1.361 176.311 174.900 0.083 0.000 1.171 49 G CA 0.619 45.750 45.100 0.053 0.000 0.775 49 G HN 0.960 nan 8.290 nan 0.000 0.543 50 G N 0.636 109.507 108.800 0.119 0.000 2.443 50 G HA2 0.105 4.065 3.960 -0.000 0.000 0.219 50 G HA3 0.105 4.065 3.960 -0.000 0.000 0.219 50 G C 1.712 176.660 174.900 0.080 0.000 1.131 50 G CA 1.315 46.483 45.100 0.114 0.000 0.775 50 G HN 0.594 nan 8.290 nan 0.000 0.547 51 G N 0.676 109.532 108.800 0.095 0.000 2.421 51 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 51 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 51 G C 1.771 176.585 174.900 -0.143 0.000 1.171 51 G CA 1.271 46.328 45.100 -0.072 0.000 0.775 51 G HN 0.307 nan 8.290 nan 0.000 0.543 52 V N 1.589 121.478 119.914 -0.043 0.000 2.343 52 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 52 V C 3.301 179.378 176.094 -0.028 0.000 1.051 52 V CA 2.032 64.314 62.300 -0.030 0.000 1.036 52 V CB -0.968 30.867 31.823 0.020 0.000 0.654 52 V HN 0.485 nan 8.190 nan 0.000 0.451 53 A N 0.115 122.934 122.820 -0.002 0.000 1.858 53 A HA -0.077 4.242 4.320 -0.000 0.000 0.216 53 A C 2.436 180.008 177.584 -0.020 0.000 1.190 53 A CA 2.198 54.240 52.037 0.010 0.000 0.617 53 A CB -0.916 18.108 19.000 0.039 0.000 0.827 53 A HN 0.552 nan 8.150 nan 0.000 0.443 54 A N 0.025 122.817 122.820 -0.047 0.000 1.855 54 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 54 A C 2.043 179.570 177.584 -0.095 0.000 1.191 54 A CA 1.692 53.692 52.037 -0.061 0.000 0.613 54 A CB -0.607 18.355 19.000 -0.064 0.000 0.829 54 A HN 0.591 nan 8.150 nan 0.000 0.442 55 N N -0.165 118.427 118.700 -0.180 0.000 2.148 55 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 55 N C 1.998 177.459 175.510 -0.082 0.000 1.031 55 N CA 1.632 54.585 53.050 -0.162 0.000 0.848 55 N CB -0.332 37.992 38.487 -0.271 0.000 1.005 55 N HN 0.403 nan 8.380 nan 0.000 0.427 56 S N 0.932 116.588 115.700 -0.072 0.000 2.414 56 S HA 0.158 4.627 4.470 -0.000 0.000 0.227 56 S C 2.030 176.615 174.600 -0.026 0.000 1.022 56 S CA 0.521 58.697 58.200 -0.039 0.000 0.958 56 S CB 0.175 63.356 63.200 -0.032 0.000 0.797 56 S HN 0.216 nan 8.310 nan 0.000 0.493 57 L N -0.306 120.903 121.223 -0.025 0.000 2.537 57 L HA 0.291 4.630 4.340 -0.000 0.000 0.224 57 L C 1.467 178.330 176.870 -0.011 0.000 1.065 57 L CA 0.481 55.313 54.840 -0.013 0.000 0.860 57 L CB -0.174 41.883 42.059 -0.004 0.000 1.086 57 L HN 0.479 nan 8.230 nan 0.000 0.482 58 G N 2.198 110.989 108.800 -0.015 0.000 2.171 58 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.238 58 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.238 58 G C -0.017 174.882 174.900 -0.002 0.000 1.039 58 G CA 0.498 45.593 45.100 -0.009 0.000 0.759 58 G HN 0.459 nan 8.290 nan 0.000 0.501 59 I N -3.550 117.021 120.570 0.001 0.000 2.894 59 I HA 0.771 4.941 4.170 -0.000 0.000 0.302 59 I C -2.412 173.714 176.117 0.015 0.000 1.188 59 I CA -3.189 58.116 61.300 0.009 0.000 1.014 59 I CB 2.256 40.263 38.000 0.011 0.000 1.242 59 I HN -0.091 nan 8.210 nan 0.000 0.430 60 P HA -0.008 nan 4.420 nan 0.000 0.269 60 P C -0.708 176.612 177.300 0.033 0.000 1.217 60 P CA 0.123 63.238 63.100 0.025 0.000 0.783 60 P CB 0.514 32.225 31.700 0.018 0.000 0.898 61 D N 1.554 121.979 120.400 0.042 0.000 2.600 61 D HA 0.101 4.740 4.640 -0.000 0.000 0.226 61 D C -0.121 176.200 176.300 0.036 0.000 1.119 61 D CA 0.082 54.111 54.000 0.048 0.000 1.051 61 D CB -1.001 39.836 40.800 0.062 0.000 1.106 61 D HN -0.001 nan 8.370 nan 0.000 0.491 62 L N 1.288 122.531 121.223 0.034 0.000 3.062 62 L HA 0.362 4.701 4.340 -0.000 0.000 0.255 62 L C 1.535 178.426 176.870 0.035 0.000 1.274 62 L CA -0.263 54.591 54.840 0.023 0.000 1.047 62 L CB 0.084 42.151 42.059 0.012 0.000 1.402 62 L HN 0.472 nan 8.230 nan 0.000 0.550 63 G N -0.027 108.801 108.800 0.047 0.000 2.283 63 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.280 63 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.280 63 G C 1.135 176.098 174.900 0.105 0.000 1.029 63 G CA 0.910 46.051 45.100 0.068 0.000 0.840 63 G HN 0.455 nan 8.290 nan 0.000 0.505 64 I N -0.186 120.443 120.570 0.097 0.000 2.494 64 I HA 0.051 4.221 4.170 -0.000 0.000 0.250 64 I C 1.939 178.129 176.117 0.122 0.000 1.112 64 I CA 0.499 61.854 61.300 0.092 0.000 1.438 64 I CB -0.237 37.798 38.000 0.058 0.000 1.111 64 I HN 0.280 nan 8.210 nan 0.000 0.431 65 S N 1.719 117.504 115.700 0.142 0.000 2.931 65 S HA -0.058 4.412 4.470 -0.000 0.000 0.342 65 S C 0.479 175.244 174.600 0.274 0.000 1.220 65 S CA 0.230 58.538 58.200 0.179 0.000 1.045 65 S CB -0.163 63.168 63.200 0.218 0.000 0.758 65 S HN 0.482 nan 8.310 nan 0.000 0.508 66 T N 3.174 117.757 114.554 0.049 0.000 2.912 66 T HA 0.348 4.698 4.350 -0.000 0.000 0.280 66 T C 1.464 175.693 174.700 -0.785 0.000 0.989 66 T CA -0.851 61.088 62.100 -0.268 0.000 0.995 66 T CB 0.874 69.596 68.868 -0.243 0.000 1.077 66 T HN 0.636 nan 8.240 nan 0.000 0.531 67 M N 0.391 119.011 119.600 -1.633 0.000 2.149 67 M HA -0.150 4.329 4.480 -0.000 0.000 0.261 67 M C 1.121 177.044 176.300 -0.627 0.000 1.064 67 M CA 2.211 56.509 55.300 -1.669 0.000 1.102 67 M CB -0.788 31.140 32.600 -1.121 0.000 1.369 67 M HN 0.796 nan 8.290 nan 0.000 0.408 68 D N 0.470 120.615 120.400 -0.425 0.000 2.178 68 D HA -0.159 4.481 4.640 -0.000 0.000 0.202 68 D C 1.546 177.741 176.300 -0.175 0.000 0.974 68 D CA 1.331 55.182 54.000 -0.250 0.000 0.841 68 D CB -0.053 40.633 40.800 -0.189 0.000 0.953 68 D HN 0.402 nan 8.370 nan 0.000 0.478 69 D N 0.028 120.333 120.400 -0.158 0.000 2.092 69 D HA -0.120 4.520 4.640 -0.000 0.000 0.193 69 D C 2.257 178.540 176.300 -0.029 0.000 0.994 69 D CA 0.808 54.764 54.000 -0.073 0.000 0.828 69 D CB -0.366 40.413 40.800 -0.036 0.000 0.963 69 D HN 0.116 nan 8.370 nan 0.000 0.450 70 V N 1.481 121.400 119.914 0.009 0.000 2.427 70 V HA -0.188 3.931 4.120 -0.000 0.000 0.248 70 V C 2.730 178.917 176.094 0.155 0.000 1.051 70 V CA 0.880 63.271 62.300 0.151 0.000 1.048 70 V CB -0.491 31.534 31.823 0.337 0.000 0.666 70 V HN 0.195 nan 8.190 nan 0.000 0.456 71 L N 0.542 121.758 121.223 -0.011 0.000 1.990 71 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 71 L C 2.712 179.489 176.870 -0.156 0.000 1.072 71 L CA 2.369 57.055 54.840 -0.257 0.000 0.755 71 L CB -0.587 41.267 42.059 -0.343 0.000 0.889 71 L HN 0.490 nan 8.230 nan 0.000 0.432 72 V N -2.502 117.351 119.914 -0.101 0.000 2.427 72 V HA -0.229 3.890 4.120 -0.000 0.000 0.248 72 V C 1.881 177.951 176.094 -0.041 0.000 1.051 72 V CA 2.109 64.364 62.300 -0.075 0.000 1.048 72 V CB -0.550 31.234 31.823 -0.064 0.000 0.666 72 V HN 0.348 nan 8.190 nan 0.000 0.456 73 D N 1.383 121.774 120.400 -0.015 0.000 2.117 73 D HA 0.019 4.659 4.640 -0.000 0.000 0.198 73 D C 2.350 178.661 176.300 0.018 0.000 0.982 73 D CA 1.908 55.911 54.000 0.005 0.000 0.828 73 D CB -0.507 40.300 40.800 0.012 0.000 0.967 73 D HN 0.597 nan 8.370 nan 0.000 0.464 74 A N 0.910 123.755 122.820 0.043 0.000 1.908 74 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 74 A C 2.043 179.636 177.584 0.015 0.000 1.181 74 A CA 1.376 53.458 52.037 0.074 0.000 0.627 74 A CB -0.494 18.619 19.000 0.189 0.000 0.818 74 A HN 0.137 nan 8.150 nan 0.000 0.445 75 N N -0.466 118.211 118.700 -0.039 0.000 2.106 75 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 75 N C 1.960 177.461 175.510 -0.015 0.000 1.029 75 N CA 1.247 54.270 53.050 -0.045 0.000 0.848 75 N CB -0.316 38.124 38.487 -0.078 0.000 1.007 75 N HN 0.498 nan 8.380 nan 0.000 0.423 76 R N 0.623 121.117 120.500 -0.009 0.000 2.083 76 R HA -0.035 4.305 4.340 -0.000 0.000 0.237 76 R C 2.359 178.672 176.300 0.022 0.000 1.137 76 R CA 1.064 57.167 56.100 0.006 0.000 0.951 76 R CB -0.289 30.015 30.300 0.007 0.000 0.851 76 R HN 0.248 nan 8.270 nan 0.000 0.434 77 I N 0.176 120.761 120.570 0.026 0.000 2.142 77 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 77 I C 2.488 178.629 176.117 0.040 0.000 1.078 77 I CA 1.822 63.143 61.300 0.036 0.000 1.343 77 I CB -0.656 37.364 38.000 0.034 0.000 1.046 77 I HN 0.345 nan 8.210 nan 0.000 0.405 78 T N -1.779 112.798 114.554 0.038 0.000 2.962 78 T HA -0.079 4.271 4.350 -0.000 0.000 0.270 78 T C 1.602 176.324 174.700 0.036 0.000 1.088 78 T CA 1.061 63.187 62.100 0.044 0.000 1.127 78 T CB -0.448 68.448 68.868 0.048 0.000 0.883 78 T HN 0.188 nan 8.240 nan 0.000 0.493 79 N N 1.884 120.600 118.700 0.027 0.000 2.309 79 N HA 0.175 4.915 4.740 -0.000 0.000 0.182 79 N C 1.867 177.399 175.510 0.037 0.000 1.018 79 N CA 1.236 54.301 53.050 0.025 0.000 0.876 79 N CB -0.402 38.095 38.487 0.017 0.000 0.972 79 N HN 0.659 nan 8.380 nan 0.000 0.434 80 A N -1.192 121.656 122.820 0.046 0.000 2.169 80 A HA 0.148 4.468 4.320 -0.000 0.000 0.210 80 A C 1.088 178.712 177.584 0.066 0.000 1.168 80 A CA 0.481 52.555 52.037 0.062 0.000 0.813 80 A CB 0.180 19.224 19.000 0.073 0.000 0.861 80 A HN 0.234 nan 8.150 nan 0.000 0.481 81 T N -0.512 114.078 114.554 0.060 0.000 2.916 81 T HA 0.348 4.698 4.350 -0.000 0.000 0.292 81 T C 0.041 174.778 174.700 0.063 0.000 1.055 81 T CA -0.234 61.905 62.100 0.064 0.000 1.009 81 T CB 0.979 69.886 68.868 0.065 0.000 1.118 81 T HN 0.369 nan 8.240 nan 0.000 0.497 82 N N 3.305 122.045 118.700 0.067 0.000 2.214 82 N HA 0.151 4.890 4.740 -0.000 0.000 0.214 82 N C 0.102 175.661 175.510 0.081 0.000 1.132 82 N CA -0.407 52.684 53.050 0.067 0.000 0.856 82 N CB 0.340 38.860 38.487 0.056 0.000 1.020 82 N HN 0.407 nan 8.380 nan 0.000 0.509 83 L N 2.030 123.307 121.223 0.091 0.000 2.417 83 L HA 0.338 4.678 4.340 -0.000 0.000 0.268 83 L C -1.891 175.052 176.870 0.122 0.000 1.158 83 L CA -1.760 53.147 54.840 0.113 0.000 0.819 83 L CB 0.513 42.645 42.059 0.123 0.000 1.112 83 L HN -0.061 nan 8.230 nan 0.000 0.458 84 P HA 0.130 nan 4.420 nan 0.000 0.271 84 P C -0.994 176.385 177.300 0.132 0.000 1.216 84 P CA -0.372 62.826 63.100 0.163 0.000 0.771 84 P CB 1.363 33.225 31.700 0.270 0.000 0.864 85 L N 4.155 125.412 121.223 0.056 0.000 2.329 85 L HA 0.569 4.909 4.340 -0.000 0.000 0.279 85 L C -1.083 175.726 176.870 -0.102 0.000 1.014 85 L CA -0.954 53.897 54.840 0.018 0.000 0.814 85 L CB 1.491 43.572 42.059 0.037 0.000 1.257 85 L HN 0.190 nan 8.230 nan 0.000 0.424 86 L N 5.667 126.830 121.223 -0.101 0.000 2.295 86 L HA 0.736 5.076 4.340 -0.000 0.000 0.285 86 L C -1.147 175.615 176.870 -0.179 0.000 1.035 86 L CA -0.195 54.541 54.840 -0.174 0.000 0.806 86 L CB 1.767 43.797 42.059 -0.049 0.000 1.214 86 L HN 0.475 nan 8.230 nan 0.000 0.426 87 V N 3.682 123.432 119.914 -0.275 0.000 2.540 87 V HA 0.330 4.450 4.120 -0.000 0.000 0.302 87 V C -0.732 175.012 176.094 -0.583 0.000 1.035 87 V CA -0.840 61.214 62.300 -0.410 0.000 0.873 87 V CB 1.646 33.256 31.823 -0.355 0.000 0.992 87 V HN 0.755 nan 8.190 nan 0.000 0.428 88 D N 4.631 124.636 120.400 -0.658 0.000 2.346 88 D HA 0.162 4.802 4.640 -0.000 0.000 0.260 88 D C 0.677 176.694 176.300 -0.471 0.000 1.252 88 D CA -0.138 53.401 54.000 -0.769 0.000 0.895 88 D CB 0.882 41.515 40.800 -0.277 0.000 1.097 88 D HN 0.626 nan 8.370 nan 0.000 0.489 89 I N -0.440 119.833 120.570 -0.495 0.000 3.877 89 I HA 0.234 4.404 4.170 -0.000 0.000 0.332 89 I C 0.081 175.758 176.117 -0.733 0.000 1.525 89 I CA -0.664 60.324 61.300 -0.520 0.000 1.146 89 I CB -0.022 37.748 38.000 -0.384 0.000 1.137 89 I HN 0.096 nan 8.210 nan 0.000 0.424 90 D N 2.559 122.673 120.400 -0.476 0.000 3.740 90 D HA -0.308 4.331 4.640 -0.000 0.000 0.147 90 D C 1.319 177.396 176.300 -0.372 0.000 0.885 90 D CA 3.043 56.793 54.000 -0.417 0.000 1.051 90 D CB -0.876 39.576 40.800 -0.580 0.000 0.480 90 D HN 0.539 nan 8.370 nan 0.000 0.469 91 T N -2.344 111.952 114.554 -0.431 0.000 3.086 91 T HA 0.475 4.825 4.350 -0.000 0.000 0.250 91 T C 1.375 175.918 174.700 -0.262 0.000 1.074 91 T CA 1.094 63.026 62.100 -0.280 0.000 0.988 91 T CB 0.636 69.385 68.868 -0.200 0.000 0.988 91 T HN 1.235 nan 8.240 nan 0.000 0.530 92 G N 0.886 109.438 108.800 -0.414 0.000 2.179 92 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.220 92 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.220 92 G C 0.245 175.233 174.900 0.147 0.000 0.990 92 G CA -0.283 44.737 45.100 -0.133 0.000 0.646 92 G HN 0.441 nan 8.290 nan 0.000 0.517 93 W N -0.688 120.622 121.300 0.017 0.000 4.949 93 W HA 0.014 4.674 4.660 -0.000 0.000 0.380 93 W C 1.075 177.612 176.519 0.031 0.000 1.446 93 W CA 1.464 58.826 57.345 0.028 0.000 0.869 93 W CB -1.958 27.527 29.460 0.042 0.000 2.591 93 W HN 2.017 nan 8.180 nan 0.000 1.398 94 G N -1.022 107.871 108.800 0.155 0.000 2.293 94 G HA2 0.382 4.342 3.960 -0.000 0.000 0.282 94 G HA3 0.382 4.342 3.960 -0.000 0.000 0.282 94 G C 0.233 175.170 174.900 0.060 0.000 1.299 94 G CA -0.166 45.000 45.100 0.111 0.000 1.018 94 G HN 0.677 nan 8.290 nan 0.000 0.478 95 G N -0.832 107.999 108.800 0.051 0.000 2.529 95 G HA2 0.582 4.541 3.960 -0.000 0.000 0.277 95 G HA3 0.582 4.541 3.960 -0.000 0.000 0.277 95 G C 1.645 176.525 174.900 -0.033 0.000 1.383 95 G CA 1.323 46.420 45.100 -0.005 0.000 1.050 95 G HN 1.928 nan 8.290 nan 0.000 0.526 96 A N -1.205 121.523 122.820 -0.153 0.000 1.933 96 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 96 A C 2.055 179.545 177.584 -0.157 0.000 1.175 96 A CA 1.562 53.469 52.037 -0.216 0.000 0.628 96 A CB -0.474 18.301 19.000 -0.375 0.000 0.814 96 A HN 0.438 nan 8.150 nan 0.000 0.444 97 F N 0.300 120.272 119.950 0.036 0.000 2.325 97 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 97 F C 2.043 177.873 175.800 0.050 0.000 1.090 97 F CA 1.132 59.154 58.000 0.037 0.000 1.392 97 F CB -0.861 38.156 39.000 0.028 0.000 1.053 97 F HN 0.314 nan 8.300 nan 0.000 0.521 98 N N 0.337 119.167 118.700 0.216 0.000 2.207 98 N HA -0.038 4.701 4.740 -0.000 0.000 0.182 98 N C 1.918 177.537 175.510 0.181 0.000 1.020 98 N CA 0.787 53.948 53.050 0.185 0.000 0.858 98 N CB -0.122 38.472 38.487 0.179 0.000 0.991 98 N HN 0.116 nan 8.380 nan 0.000 0.427 99 I N 1.461 122.114 120.570 0.138 0.000 2.151 99 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 99 I C 2.504 178.699 176.117 0.131 0.000 1.080 99 I CA 1.012 62.384 61.300 0.121 0.000 1.339 99 I CB -0.450 37.581 38.000 0.052 0.000 1.039 99 I HN 0.193 nan 8.210 nan 0.000 0.409 100 A N 0.813 123.707 122.820 0.124 0.000 1.865 100 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 100 A C 2.423 180.082 177.584 0.124 0.000 1.191 100 A CA 2.115 54.228 52.037 0.126 0.000 0.623 100 A CB -0.758 18.338 19.000 0.160 0.000 0.826 100 A HN 0.353 nan 8.150 nan 0.000 0.444 101 R N -0.927 119.654 120.500 0.135 0.000 2.091 101 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 101 R C 2.226 178.601 176.300 0.125 0.000 1.136 101 R CA 2.182 58.344 56.100 0.103 0.000 0.959 101 R CB -0.678 29.675 30.300 0.089 0.000 0.856 101 R HN 0.543 nan 8.270 nan 0.000 0.437 102 T N 1.510 116.181 114.554 0.195 0.000 2.652 102 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 102 T C 1.785 176.676 174.700 0.318 0.000 1.039 102 T CA 1.487 63.773 62.100 0.311 0.000 1.153 102 T CB -0.142 68.964 68.868 0.398 0.000 0.863 102 T HN 0.126 nan 8.240 nan 0.000 0.428 103 I N 1.266 121.965 120.570 0.215 0.000 2.208 103 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 103 I C 2.591 178.731 176.117 0.039 0.000 1.097 103 I CA 1.471 62.872 61.300 0.169 0.000 1.363 103 I CB -1.003 37.078 38.000 0.136 0.000 1.051 103 I HN 0.257 nan 8.210 nan 0.000 0.413 104 R N 0.250 120.765 120.500 0.025 0.000 2.081 104 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 104 R C 2.534 178.800 176.300 -0.056 0.000 1.131 104 R CA 1.676 57.753 56.100 -0.039 0.000 0.960 104 R CB -0.302 29.991 30.300 -0.013 0.000 0.856 104 R HN 0.277 nan 8.270 nan 0.000 0.436 105 S N 0.349 116.042 115.700 -0.012 0.000 2.359 105 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 105 S C 1.594 176.088 174.600 -0.177 0.000 1.035 105 S CA 1.355 59.492 58.200 -0.105 0.000 1.018 105 S CB -0.215 62.908 63.200 -0.128 0.000 0.876 105 S HN 0.206 nan 8.310 nan 0.000 0.448 106 F N 1.093 121.022 119.950 -0.035 0.000 2.367 106 F HA 0.173 4.700 4.527 -0.000 0.000 0.298 106 F C 1.897 177.647 175.800 -0.084 0.000 1.094 106 F CA 0.276 58.282 58.000 0.009 0.000 1.409 106 F CB -0.357 38.727 39.000 0.141 0.000 1.064 106 F HN 0.151 nan 8.300 nan 0.000 0.528 107 I N 0.062 120.506 120.570 -0.210 0.000 2.113 107 I HA -0.337 3.832 4.170 -0.000 0.000 0.238 107 I C 2.571 178.588 176.117 -0.167 0.000 1.070 107 I CA 1.524 62.562 61.300 -0.437 0.000 1.332 107 I CB -0.469 37.193 38.000 -0.563 0.000 1.044 107 I HN 0.009 nan 8.210 nan 0.000 0.402 108 K N 1.168 121.484 120.400 -0.139 0.000 2.209 108 K HA -0.132 4.187 4.320 -0.000 0.000 0.204 108 K C 1.940 178.488 176.600 -0.088 0.000 1.048 108 K CA 1.259 57.485 56.287 -0.101 0.000 0.940 108 K CB -0.020 32.419 32.500 -0.101 0.000 0.729 108 K HN 0.327 nan 8.250 nan 0.000 0.451 109 A N 0.113 122.867 122.820 -0.110 0.000 2.209 109 A HA 0.100 4.419 4.320 -0.000 0.000 0.212 109 A C 1.327 178.902 177.584 -0.016 0.000 1.158 109 A CA 1.088 53.063 52.037 -0.102 0.000 0.742 109 A CB -0.398 18.471 19.000 -0.219 0.000 0.790 109 A HN 0.522 nan 8.150 nan 0.000 0.472 110 G N -1.724 107.090 108.800 0.023 0.000 2.157 110 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 110 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 110 G C 0.319 175.299 174.900 0.133 0.000 0.979 110 G CA 0.128 45.268 45.100 0.066 0.000 0.650 110 G HN 0.701 nan 8.290 nan 0.000 0.529 111 V N -0.044 119.991 119.914 0.201 0.000 3.139 111 V HA 0.451 4.571 4.120 -0.000 0.000 0.307 111 V C 1.815 178.114 176.094 0.342 0.000 1.095 111 V CA 1.598 64.060 62.300 0.270 0.000 1.160 111 V CB 1.473 33.542 31.823 0.410 0.000 1.003 111 V HN 0.682 nan 8.190 nan 0.000 0.489 112 G N 0.894 109.759 108.800 0.108 0.000 2.781 112 G HA2 0.587 4.546 3.960 -0.000 0.000 0.208 112 G HA3 0.587 4.546 3.960 -0.000 0.000 0.208 112 G C 0.120 174.718 174.900 -0.504 0.000 1.099 112 G CA 0.741 45.824 45.100 -0.027 0.000 0.776 112 G HN 1.173 nan 8.290 nan 0.000 0.532 113 A N -0.654 121.744 122.820 -0.705 0.000 2.577 113 A HA 0.645 4.965 4.320 -0.000 0.000 0.297 113 A C -1.889 175.340 177.584 -0.592 0.000 1.060 113 A CA -0.338 51.164 52.037 -0.891 0.000 0.697 113 A CB 1.703 20.067 19.000 -1.060 0.000 1.281 113 A HN 0.541 nan 8.150 nan 0.000 0.402 114 V N 2.497 122.104 119.914 -0.513 0.000 2.769 114 V HA 0.759 4.879 4.120 -0.000 0.000 0.312 114 V C -1.057 174.964 176.094 -0.121 0.000 1.061 114 V CA -0.456 61.676 62.300 -0.281 0.000 0.931 114 V CB 2.110 33.854 31.823 -0.131 0.000 1.010 114 V HN 1.339 nan 8.190 nan 0.000 0.433 115 H N 4.518 123.530 119.070 -0.096 0.000 2.589 115 H HA 0.658 5.214 4.556 -0.000 0.000 0.335 115 H C -1.420 173.860 175.328 -0.081 0.000 1.019 115 H CA -0.947 55.084 56.048 -0.027 0.000 1.213 115 H CB 0.949 30.784 29.762 0.121 0.000 1.472 115 H HN 0.531 nan 8.280 nan 0.000 0.508 116 L N 3.522 124.814 121.223 0.114 0.000 2.322 116 L HA 0.376 4.716 4.340 -0.000 0.000 0.279 116 L C 0.105 176.943 176.870 -0.053 0.000 1.036 116 L CA -0.639 54.193 54.840 -0.014 0.000 0.807 116 L CB 1.367 43.382 42.059 -0.073 0.000 1.226 116 L HN 0.859 nan 8.230 nan 0.000 0.433 117 E N 2.723 122.857 120.200 -0.110 0.000 2.238 117 E HA 0.123 4.473 4.350 -0.000 0.000 0.267 117 E C -1.085 175.417 176.600 -0.164 0.000 0.887 117 E CA -0.742 55.559 56.400 -0.165 0.000 0.769 117 E CB 1.852 31.435 29.700 -0.194 0.000 1.187 117 E HN 0.616 nan 8.360 nan 0.000 0.416 118 D N 3.598 123.905 120.400 -0.155 0.000 2.948 118 D HA -0.019 4.621 4.640 -0.000 0.000 0.241 118 D C -0.149 176.112 176.300 -0.066 0.000 1.198 118 D CA 0.167 54.100 54.000 -0.111 0.000 0.926 118 D CB 0.144 40.925 40.800 -0.032 0.000 1.151 118 D HN 0.288 nan 8.370 nan 0.000 0.441 119 Q N -0.479 119.271 119.800 -0.083 0.000 2.293 119 Q HA 0.410 4.750 4.340 -0.000 0.000 0.216 119 Q C -0.255 175.713 176.000 -0.052 0.000 1.003 119 Q CA -1.039 54.728 55.803 -0.060 0.000 0.995 119 Q CB 1.932 30.629 28.738 -0.067 0.000 1.172 119 Q HN 0.074 nan 8.270 nan 0.000 0.518 120 V N -0.336 119.557 119.914 -0.034 0.000 2.567 120 V HA 0.712 4.832 4.120 -0.000 0.000 0.289 120 V C 0.211 176.290 176.094 -0.024 0.000 1.049 120 V CA 0.177 62.460 62.300 -0.028 0.000 0.969 120 V CB 1.356 33.167 31.823 -0.019 0.000 0.995 120 V HN 0.869 nan 8.190 nan 0.000 0.471 121 G N 3.274 112.059 108.800 -0.024 0.000 2.579 121 G HA2 0.452 4.412 3.960 -0.000 0.000 0.292 121 G HA3 0.452 4.412 3.960 -0.000 0.000 0.292 121 G C -1.165 173.732 174.900 -0.005 0.000 1.484 121 G CA -0.394 44.699 45.100 -0.011 0.000 0.813 121 G HN 0.668 nan 8.290 nan 0.000 0.515 122 Q N -0.178 119.630 119.800 0.013 0.000 2.315 122 Q HA 0.758 5.097 4.340 -0.000 0.000 0.166 122 Q C -0.736 175.277 176.000 0.022 0.000 1.056 122 Q CA -0.146 55.675 55.803 0.030 0.000 1.061 122 Q CB 1.239 30.006 28.738 0.047 0.000 1.981 122 Q HN 0.390 nan 8.270 nan 0.000 0.530 123 K N -0.367 120.057 120.400 0.040 0.000 2.548 123 K HA 0.299 4.618 4.320 -0.000 0.000 0.282 123 K C -1.491 175.133 176.600 0.039 0.000 1.006 123 K CA -0.732 55.565 56.287 0.017 0.000 0.892 123 K CB 1.360 33.854 32.500 -0.009 0.000 1.499 123 K HN 0.616 nan 8.250 nan 0.000 0.433 124 R N 1.721 122.233 120.500 0.020 0.000 3.411 124 R HA -0.217 4.123 4.340 -0.000 0.000 0.241 124 R C 1.099 177.440 176.300 0.068 0.000 0.689 124 R CA 0.961 57.083 56.100 0.038 0.000 1.022 124 R CB -0.681 29.636 30.300 0.028 0.000 0.958 124 R HN 0.802 nan 8.270 nan 0.000 0.361 125 C N 3.318 122.648 119.300 0.050 0.000 2.383 125 C HA -0.246 4.213 4.460 -0.000 0.000 0.271 125 C C 2.207 177.230 174.990 0.055 0.000 1.138 125 C CA 1.988 61.035 59.018 0.048 0.000 1.836 125 C CB -1.225 26.535 27.740 0.034 0.000 2.155 125 C HN 0.962 nan 8.230 nan 0.000 0.460 126 G N -1.668 107.169 108.800 0.062 0.000 2.939 126 G HA2 0.109 4.069 3.960 -0.000 0.000 0.210 126 G HA3 0.109 4.069 3.960 -0.000 0.000 0.210 126 G C 0.557 175.500 174.900 0.071 0.000 1.160 126 G CA 0.243 45.376 45.100 0.054 0.000 0.770 126 G HN 0.894 nan 8.290 nan 0.000 0.543 127 H N 1.644 120.718 119.070 0.008 0.000 2.964 127 H HA 0.133 4.689 4.556 -0.000 0.000 0.328 127 H C 0.181 175.513 175.328 0.007 0.000 1.030 127 H CA -0.210 55.841 56.048 0.006 0.000 1.445 127 H CB 0.605 30.370 29.762 0.005 0.000 1.449 127 H HN 0.080 nan 8.280 nan 0.000 0.581 128 R N 4.646 124.816 120.500 -0.550 0.000 2.738 128 R HA 0.134 4.474 4.340 -0.000 0.000 0.268 128 R C -2.210 173.708 176.300 -0.637 0.000 1.062 128 R CA -1.502 54.332 56.100 -0.443 0.000 1.158 128 R CB -0.293 29.871 30.300 -0.226 0.000 1.046 128 R HN 0.574 nan 8.270 nan 0.000 0.493 129 P HA 0.205 nan 4.420 nan 0.000 0.272 129 P C -0.599 176.628 177.300 -0.121 0.000 1.223 129 P CA -0.081 62.912 63.100 -0.180 0.000 0.784 129 P CB 0.859 32.507 31.700 -0.087 0.000 0.923 130 G N 0.632 109.407 108.800 -0.041 0.000 2.158 130 G HA2 0.070 4.030 3.960 -0.000 0.000 0.238 130 G HA3 0.070 4.030 3.960 -0.000 0.000 0.238 130 G C -1.431 173.500 174.900 0.052 0.000 1.723 130 G CA -0.885 44.221 45.100 0.011 0.000 0.911 130 G HN 0.342 nan 8.290 nan 0.000 0.741 131 K N 1.203 121.621 120.400 0.030 0.000 2.297 131 K HA 0.415 4.735 4.320 -0.000 0.000 0.286 131 K C -0.137 176.479 176.600 0.026 0.000 1.053 131 K CA -0.245 56.057 56.287 0.024 0.000 0.940 131 K CB 1.763 34.263 32.500 0.001 0.000 1.019 131 K HN 0.575 nan 8.250 nan 0.000 0.475 132 E N 3.036 123.251 120.200 0.025 0.000 2.272 132 E HA 0.196 4.546 4.350 -0.000 0.000 0.269 132 E C -0.869 175.730 176.600 -0.002 0.000 0.877 132 E CA -0.764 55.643 56.400 0.012 0.000 0.755 132 E CB 1.394 31.102 29.700 0.013 0.000 1.192 132 E HN 0.597 nan 8.360 nan 0.000 0.422 133 C N 2.108 121.406 119.300 -0.003 0.000 2.470 133 C HA 0.491 4.950 4.460 -0.000 0.000 0.350 133 C C 0.384 175.373 174.990 -0.002 0.000 1.341 133 C CA -0.656 58.361 59.018 -0.002 0.000 2.440 133 C CB 0.256 28.003 27.740 0.013 0.000 2.295 133 C HN 0.545 nan 8.230 nan 0.000 0.645 134 V N -1.190 118.726 119.914 0.004 0.000 2.994 134 V HA 0.584 4.703 4.120 -0.000 0.000 0.318 134 V C -2.705 173.402 176.094 0.022 0.000 1.085 134 V CA -2.316 59.986 62.300 0.002 0.000 0.998 134 V CB 0.198 32.014 31.823 -0.011 0.000 1.063 134 V HN 0.752 nan 8.190 nan 0.000 0.447 135 P HA 0.019 nan 4.420 nan 0.000 0.261 135 P C 0.860 178.194 177.300 0.057 0.000 1.158 135 P CA 1.051 64.166 63.100 0.025 0.000 0.758 135 P CB 0.411 32.118 31.700 0.012 0.000 0.763 136 A N 4.594 127.461 122.820 0.077 0.000 1.986 136 A HA -0.153 4.166 4.320 -0.000 0.000 0.220 136 A C 2.376 180.045 177.584 0.142 0.000 1.171 136 A CA 2.149 54.279 52.037 0.155 0.000 0.640 136 A CB -1.536 17.514 19.000 0.082 0.000 0.811 136 A HN 0.627 nan 8.150 nan 0.000 0.451 137 G N -0.526 108.316 108.800 0.070 0.000 2.469 137 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 137 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 137 G C 1.465 176.385 174.900 0.033 0.000 1.136 137 G CA 1.461 46.589 45.100 0.047 0.000 0.759 137 G HN 0.593 nan 8.290 nan 0.000 0.562 138 E N -0.116 120.098 120.200 0.023 0.000 2.046 138 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 138 E C 2.334 178.918 176.600 -0.028 0.000 0.982 138 E CA 0.995 57.392 56.400 -0.005 0.000 0.800 138 E CB -0.344 29.349 29.700 -0.013 0.000 0.756 138 E HN 0.311 nan 8.360 nan 0.000 0.449 139 M N -0.486 119.097 119.600 -0.027 0.000 2.279 139 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 139 M C 1.590 177.803 176.300 -0.145 0.000 1.062 139 M CA 1.020 56.231 55.300 -0.148 0.000 1.099 139 M CB -0.014 32.412 32.600 -0.289 0.000 1.394 139 M HN 0.078 nan 8.290 nan 0.000 0.426 140 V N 0.314 120.228 119.914 0.000 0.000 2.427 140 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 140 V C 1.838 177.925 176.094 -0.010 0.000 1.051 140 V CA 1.968 64.287 62.300 0.032 0.000 1.048 140 V CB -0.936 30.946 31.823 0.097 0.000 0.666 140 V HN 0.399 nan 8.190 nan 0.000 0.456 141 D N -0.071 120.317 120.400 -0.020 0.000 2.117 141 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 141 D C 2.394 178.663 176.300 -0.051 0.000 0.987 141 D CA 1.191 55.170 54.000 -0.034 0.000 0.829 141 D CB -0.252 40.526 40.800 -0.038 0.000 0.961 141 D HN 0.325 nan 8.370 nan 0.000 0.460 142 R N 0.071 120.530 120.500 -0.069 0.000 2.080 142 R HA -0.080 4.260 4.340 -0.000 0.000 0.236 142 R C 2.529 178.791 176.300 -0.063 0.000 1.137 142 R CA 0.979 57.033 56.100 -0.075 0.000 0.943 142 R CB -0.359 29.878 30.300 -0.104 0.000 0.846 142 R HN 0.232 nan 8.270 nan 0.000 0.431 143 I N 0.690 121.213 120.570 -0.079 0.000 2.226 143 I HA -0.303 3.866 4.170 -0.000 0.000 0.245 143 I C 2.232 178.344 176.117 -0.008 0.000 1.100 143 I CA 1.407 62.677 61.300 -0.049 0.000 1.374 143 I CB -0.252 37.709 38.000 -0.064 0.000 1.057 143 I HN 0.133 nan 8.210 nan 0.000 0.413 144 K N 0.905 121.301 120.400 -0.008 0.000 2.044 144 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 144 K C 2.294 178.897 176.600 0.005 0.000 1.049 144 K CA 1.708 57.998 56.287 0.005 0.000 0.927 144 K CB -0.338 32.162 32.500 -0.001 0.000 0.713 144 K HN 0.345 nan 8.250 nan 0.000 0.443 145 A N 1.300 124.112 122.820 -0.012 0.000 1.892 145 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 145 A C 2.351 179.949 177.584 0.024 0.000 1.188 145 A CA 2.182 54.213 52.037 -0.010 0.000 0.631 145 A CB -0.890 18.087 19.000 -0.038 0.000 0.822 145 A HN 0.390 nan 8.150 nan 0.000 0.447 146 A N -0.724 122.114 122.820 0.030 0.000 1.877 146 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 146 A C 2.240 179.872 177.584 0.080 0.000 1.186 146 A CA 1.839 53.915 52.037 0.064 0.000 0.620 146 A CB -1.038 17.999 19.000 0.061 0.000 0.822 146 A HN 0.453 nan 8.150 nan 0.000 0.443 147 V N 0.727 120.681 119.914 0.066 0.000 2.407 147 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 147 V C 2.394 178.529 176.094 0.067 0.000 1.055 147 V CA 2.430 64.775 62.300 0.075 0.000 1.049 147 V CB -0.821 31.038 31.823 0.060 0.000 0.662 147 V HN 0.676 nan 8.190 nan 0.000 0.455 148 D N 0.577 121.009 120.400 0.053 0.000 2.117 148 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 148 D C 2.076 178.408 176.300 0.054 0.000 0.987 148 D CA 1.615 55.644 54.000 0.049 0.000 0.829 148 D CB -0.131 40.693 40.800 0.040 0.000 0.961 148 D HN 0.374 nan 8.370 nan 0.000 0.460 149 A N 0.080 122.936 122.820 0.060 0.000 2.119 149 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 149 A C 1.513 179.122 177.584 0.042 0.000 1.153 149 A CA 0.091 52.163 52.037 0.058 0.000 0.692 149 A CB -0.403 18.639 19.000 0.070 0.000 0.799 149 A HN 0.132 nan 8.150 nan 0.000 0.458 150 R N 1.292 121.827 120.500 0.058 0.000 2.421 150 R HA 0.081 4.421 4.340 -0.000 0.000 0.305 150 R C 0.698 177.018 176.300 0.033 0.000 1.039 150 R CA 1.021 57.153 56.100 0.054 0.000 1.003 150 R CB 0.388 30.766 30.300 0.130 0.000 0.959 150 R HN 0.401 nan 8.270 nan 0.000 0.427 151 T N -0.457 114.093 114.554 -0.007 0.000 3.044 151 T HA 0.025 4.375 4.350 -0.000 0.000 0.250 151 T C 0.100 174.809 174.700 0.015 0.000 1.081 151 T CA -0.058 62.041 62.100 -0.001 0.000 1.040 151 T CB 0.205 69.059 68.868 -0.023 0.000 0.962 151 T HN 0.571 nan 8.240 nan 0.000 0.506 152 D N 0.288 120.706 120.400 0.031 0.000 2.479 152 D HA 0.276 4.915 4.640 -0.000 0.000 0.246 152 D C 0.635 177.009 176.300 0.123 0.000 1.336 152 D CA -0.530 53.508 54.000 0.064 0.000 0.967 152 D CB 1.627 42.457 40.800 0.050 0.000 1.275 152 D HN 0.013 nan 8.370 nan 0.000 0.577 153 E N 0.951 121.215 120.200 0.107 0.000 2.147 153 E HA -0.214 4.135 4.350 -0.000 0.000 0.199 153 E C 1.510 178.197 176.600 0.146 0.000 1.005 153 E CA 2.056 58.527 56.400 0.118 0.000 0.810 153 E CB 0.155 29.907 29.700 0.086 0.000 0.736 153 E HN 0.722 nan 8.360 nan 0.000 0.460 154 T N -0.589 114.054 114.554 0.148 0.000 2.929 154 T HA -0.175 4.175 4.350 -0.000 0.000 0.271 154 T C 0.683 175.509 174.700 0.209 0.000 1.085 154 T CA 0.156 62.350 62.100 0.157 0.000 1.125 154 T CB -0.382 68.569 68.868 0.138 0.000 0.874 154 T HN 0.028 nan 8.240 nan 0.000 0.494 155 F N 2.980 122.973 119.950 0.072 0.000 2.578 155 F HA 0.334 4.861 4.527 -0.000 0.000 0.381 155 F C -0.030 175.811 175.800 0.069 0.000 1.069 155 F CA -1.037 57.002 58.000 0.063 0.000 1.231 155 F CB 0.404 39.436 39.000 0.053 0.000 1.086 155 F HN -0.149 nan 8.300 nan 0.000 0.564 156 V N 8.606 128.287 119.914 -0.388 0.000 2.406 156 V HA 0.219 4.338 4.120 -0.000 0.000 0.272 156 V C 0.192 176.096 176.094 -0.315 0.000 1.043 156 V CA -0.543 61.631 62.300 -0.209 0.000 0.915 156 V CB 1.036 32.837 31.823 -0.037 0.000 0.988 156 V HN 0.498 nan 8.190 nan 0.000 0.466 157 I N 6.125 126.641 120.570 -0.090 0.000 2.312 157 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 157 I C 0.025 176.152 176.117 0.017 0.000 1.008 157 I CA 0.183 61.461 61.300 -0.036 0.000 1.226 157 I CB 1.188 39.217 38.000 0.048 0.000 1.371 157 I HN 0.575 nan 8.210 nan 0.000 0.468 158 M N 6.521 126.139 119.600 0.031 0.000 2.294 158 M HA 0.714 5.194 4.480 -0.000 0.000 0.335 158 M C -0.888 175.468 176.300 0.094 0.000 1.079 158 M CA -0.504 54.854 55.300 0.096 0.000 0.982 158 M CB 1.427 34.116 32.600 0.148 0.000 1.651 158 M HN 0.623 nan 8.290 nan 0.000 0.437 159 A N 5.401 128.273 122.820 0.088 0.000 2.274 159 A HA 0.610 4.929 4.320 -0.000 0.000 0.309 159 A C -0.706 176.908 177.584 0.050 0.000 1.226 159 A CA -0.695 51.354 52.037 0.021 0.000 0.853 159 A CB 0.598 19.605 19.000 0.011 0.000 1.146 159 A HN 0.952 nan 8.150 nan 0.000 0.518 160 R N 1.686 122.135 120.500 -0.085 0.000 2.514 160 R HA 0.627 4.966 4.340 -0.000 0.000 0.301 160 R C -1.026 175.169 176.300 -0.175 0.000 0.962 160 R CA -0.066 55.887 56.100 -0.245 0.000 0.882 160 R CB 1.504 31.382 30.300 -0.703 0.000 1.143 160 R HN 0.646 nan 8.270 nan 0.000 0.452 161 T N 1.178 115.657 114.554 -0.126 0.000 2.886 161 T HA 0.188 4.538 4.350 -0.000 0.000 0.292 161 T C -0.654 173.990 174.700 -0.093 0.000 1.012 161 T CA -0.628 61.460 62.100 -0.021 0.000 0.982 161 T CB 1.465 70.451 68.868 0.196 0.000 1.018 161 T HN 0.665 nan 8.240 nan 0.000 0.451 162 D N 2.914 123.270 120.400 -0.073 0.000 2.463 162 D HA 0.338 4.978 4.640 -0.000 0.000 0.224 162 D C 1.560 177.846 176.300 -0.023 0.000 1.174 162 D CA 0.063 54.021 54.000 -0.071 0.000 0.829 162 D CB 0.496 41.246 40.800 -0.083 0.000 0.993 162 D HN 0.653 nan 8.370 nan 0.000 0.497 163 A N 0.505 123.329 122.820 0.007 0.000 1.930 163 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 163 A C 2.321 179.913 177.584 0.012 0.000 1.175 163 A CA 1.561 53.609 52.037 0.017 0.000 0.627 163 A CB -0.367 18.653 19.000 0.033 0.000 0.815 163 A HN 0.257 nan 8.150 nan 0.000 0.443 164 A N 0.257 123.088 122.820 0.019 0.000 1.903 164 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 164 A C 2.525 180.110 177.584 0.001 0.000 1.191 164 A CA 2.672 54.718 52.037 0.016 0.000 0.638 164 A CB -1.210 17.798 19.000 0.013 0.000 0.823 164 A HN 1.218 nan 8.150 nan 0.000 0.451 165 A N -0.933 121.882 122.820 -0.007 0.000 1.917 165 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 165 A C 2.358 179.940 177.584 -0.002 0.000 1.182 165 A CA 2.586 54.620 52.037 -0.006 0.000 0.633 165 A CB -0.738 18.257 19.000 -0.009 0.000 0.819 165 A HN 1.292 nan 8.150 nan 0.000 0.448 166 A N -1.386 121.433 122.820 -0.002 0.000 2.167 166 A HA 0.244 4.564 4.320 -0.000 0.000 0.208 166 A C 1.434 179.018 177.584 -0.001 0.000 1.198 166 A CA 0.723 52.760 52.037 -0.000 0.000 0.863 166 A CB 0.158 19.159 19.000 0.001 0.000 0.904 166 A HN 0.543 nan 8.150 nan 0.000 0.484 167 E N -0.479 119.720 120.200 -0.002 0.000 2.562 167 E HA 0.408 4.758 4.350 -0.000 0.000 0.214 167 E C 0.605 177.200 176.600 -0.007 0.000 0.979 167 E CA 0.060 56.457 56.400 -0.005 0.000 1.002 167 E CB 0.580 30.276 29.700 -0.006 0.000 1.048 167 E HN 0.613 nan 8.360 nan 0.000 0.488 168 G N 1.979 110.777 108.800 -0.003 0.000 2.716 168 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.686 168 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.686 168 G C 0.320 175.220 174.900 0.000 0.000 1.337 168 G CA -0.191 44.907 45.100 -0.004 0.000 0.829 168 G HN 0.236 nan 8.290 nan 0.000 0.599 169 I N 0.117 120.691 120.570 0.006 0.000 2.335 169 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 169 I C 2.182 178.293 176.117 -0.011 0.000 1.129 169 I CA 2.458 63.774 61.300 0.027 0.000 1.402 169 I CB -0.038 37.978 38.000 0.027 0.000 1.069 169 I HN 0.631 nan 8.210 nan 0.000 0.424 170 D N 0.923 121.298 120.400 -0.042 0.000 2.097 170 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 170 D C 2.278 178.521 176.300 -0.094 0.000 0.989 170 D CA 1.563 55.515 54.000 -0.080 0.000 0.827 170 D CB -0.305 40.458 40.800 -0.062 0.000 0.966 170 D HN 0.483 nan 8.370 nan 0.000 0.456 171 A N 0.968 123.750 122.820 -0.063 0.000 1.892 171 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 171 A C 2.310 179.845 177.584 -0.082 0.000 1.188 171 A CA 2.661 54.659 52.037 -0.065 0.000 0.631 171 A CB -0.966 18.012 19.000 -0.038 0.000 0.822 171 A HN 0.249 nan 8.150 nan 0.000 0.447 172 A N -0.286 122.511 122.820 -0.038 0.000 1.908 172 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 172 A C 2.123 179.655 177.584 -0.087 0.000 1.181 172 A CA 1.654 53.700 52.037 0.016 0.000 0.627 172 A CB -0.653 18.444 19.000 0.161 0.000 0.818 172 A HN 0.503 nan 8.150 nan 0.000 0.445 173 I N -0.504 119.898 120.570 -0.280 0.000 2.226 173 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 173 I C 2.534 178.418 176.117 -0.388 0.000 1.100 173 I CA 1.861 62.785 61.300 -0.627 0.000 1.374 173 I CB -0.244 37.390 38.000 -0.610 0.000 1.057 173 I HN 0.588 nan 8.210 nan 0.000 0.413 174 E N 1.175 121.216 120.200 -0.264 0.000 2.051 174 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 174 E C 2.373 178.813 176.600 -0.267 0.000 0.991 174 E CA 1.229 57.499 56.400 -0.215 0.000 0.799 174 E CB 0.024 29.632 29.700 -0.152 0.000 0.748 174 E HN 0.350 nan 8.360 nan 0.000 0.449 175 R N 0.322 120.623 120.500 -0.331 0.000 2.080 175 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 175 R C 2.554 178.242 176.300 -1.020 0.000 1.137 175 R CA 1.459 57.181 56.100 -0.630 0.000 0.943 175 R CB -0.591 29.357 30.300 -0.586 0.000 0.846 175 R HN 0.247 nan 8.270 nan 0.000 0.431 176 A N 1.192 123.625 122.820 -0.645 0.000 1.927 176 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 176 A C 2.191 179.667 177.584 -0.180 0.000 1.185 176 A CA 1.710 53.559 52.037 -0.314 0.000 0.639 176 A CB -0.676 18.324 19.000 -0.000 0.000 0.820 176 A HN 0.258 nan 8.150 nan 0.000 0.451 177 I N -0.474 119.973 120.570 -0.205 0.000 2.315 177 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 177 I C 2.839 178.920 176.117 -0.060 0.000 1.117 177 I CA 1.014 62.250 61.300 -0.108 0.000 1.404 177 I CB -0.231 37.698 38.000 -0.119 0.000 1.071 177 I HN 0.341 nan 8.210 nan 0.000 0.419 178 A N -0.026 122.727 122.820 -0.112 0.000 2.014 178 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 178 A C 2.075 179.750 177.584 0.152 0.000 1.163 178 A CA 1.213 53.243 52.037 -0.011 0.000 0.652 178 A CB -0.614 18.361 19.000 -0.041 0.000 0.808 178 A HN 0.358 nan 8.150 nan 0.000 0.449 179 Y N -0.117 120.195 120.300 0.018 0.000 2.220 179 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 179 Y C 2.605 178.526 175.900 0.035 0.000 1.129 179 Y CA 0.523 58.640 58.100 0.028 0.000 1.161 179 Y CB -1.203 37.282 38.460 0.041 0.000 0.997 179 Y HN 0.100 nan 8.280 nan 0.000 0.522 180 V N 0.010 120.041 119.914 0.194 0.000 2.407 180 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 180 V C 2.284 178.432 176.094 0.089 0.000 1.055 180 V CA 1.810 64.183 62.300 0.121 0.000 1.049 180 V CB -0.504 31.370 31.823 0.086 0.000 0.662 180 V HN 0.193 nan 8.190 nan 0.000 0.455 181 E N 0.918 121.165 120.200 0.078 0.000 2.085 181 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 181 E C 2.286 178.926 176.600 0.066 0.000 0.994 181 E CA 1.718 58.153 56.400 0.059 0.000 0.801 181 E CB -0.733 28.994 29.700 0.045 0.000 0.743 181 E HN 0.594 nan 8.360 nan 0.000 0.453 182 A N -0.828 122.045 122.820 0.088 0.000 2.168 182 A HA 0.206 4.526 4.320 -0.000 0.000 0.215 182 A C 1.698 179.318 177.584 0.061 0.000 1.152 182 A CA 1.561 53.641 52.037 0.072 0.000 0.716 182 A CB -0.151 18.897 19.000 0.080 0.000 0.794 182 A HN 0.331 nan 8.150 nan 0.000 0.465 183 G N -2.671 106.171 108.800 0.071 0.000 2.260 183 G HA2 0.208 4.168 3.960 -0.000 0.000 0.179 183 G HA3 0.208 4.168 3.960 -0.000 0.000 0.179 183 G C 0.409 175.352 174.900 0.073 0.000 1.002 183 G CA 0.003 45.142 45.100 0.066 0.000 0.677 183 G HN 1.487 nan 8.290 nan 0.000 0.486 184 A N 0.691 123.560 122.820 0.083 0.000 2.567 184 A HA 0.447 4.767 4.320 -0.000 0.000 0.240 184 A C 1.209 178.849 177.584 0.093 0.000 1.053 184 A CA 1.172 53.262 52.037 0.088 0.000 0.755 184 A CB 0.217 19.285 19.000 0.114 0.000 0.978 184 A HN 0.266 nan 8.150 nan 0.000 0.507 185 D N 1.397 121.849 120.400 0.086 0.000 2.213 185 D HA 0.105 4.745 4.640 -0.000 0.000 0.205 185 D C 0.424 176.782 176.300 0.098 0.000 0.961 185 D CA 1.323 55.375 54.000 0.087 0.000 0.853 185 D CB 0.117 40.967 40.800 0.082 0.000 0.967 185 D HN 0.678 nan 8.370 nan 0.000 0.496 186 M N 0.060 119.727 119.600 0.112 0.000 2.644 186 M HA 0.361 4.841 4.480 -0.000 0.000 0.273 186 M C -1.482 174.906 176.300 0.146 0.000 1.253 186 M CA -0.691 54.682 55.300 0.122 0.000 0.852 186 M CB 3.339 36.013 32.600 0.123 0.000 1.708 186 M HN -0.337 nan 8.290 nan 0.000 0.471 187 I N 1.279 121.942 120.570 0.155 0.000 2.608 187 I HA 0.456 4.625 4.170 -0.000 0.000 0.295 187 I C -1.500 174.721 176.117 0.174 0.000 1.049 187 I CA -0.328 61.086 61.300 0.190 0.000 1.063 187 I CB 2.017 40.167 38.000 0.250 0.000 1.248 187 I HN 0.721 nan 8.210 nan 0.000 0.424 188 F N 7.801 127.724 119.950 -0.044 0.000 2.434 188 F HA 0.467 4.994 4.527 -0.001 0.000 0.367 188 F C -2.496 173.204 175.800 -0.167 0.000 1.093 188 F CA -2.155 55.772 58.000 -0.121 0.000 1.085 188 F CB 1.854 40.745 39.000 -0.181 0.000 1.322 188 F HN 0.176 nan 8.300 nan 0.000 0.452 189 P HA 0.148 nan 4.420 nan 0.000 0.291 189 P C -0.677 176.594 177.300 -0.048 0.000 1.340 189 P CA -0.125 62.858 63.100 -0.196 0.000 0.799 189 P CB 1.263 32.465 31.700 -0.829 0.000 0.917 190 E N 3.138 123.274 120.200 -0.106 0.000 2.383 190 E HA 0.295 4.644 4.350 -0.000 0.000 0.264 190 E C 0.440 177.011 176.600 -0.048 0.000 1.050 190 E CA 0.141 56.503 56.400 -0.063 0.000 0.896 190 E CB 0.355 29.951 29.700 -0.174 0.000 0.982 190 E HN 0.582 nan 8.360 nan 0.000 0.424 191 A N 4.093 126.916 122.820 0.005 0.000 2.136 191 A HA -0.191 4.129 4.320 -0.000 0.000 0.274 191 A C -0.030 177.522 177.584 -0.052 0.000 1.388 191 A CA 0.604 52.638 52.037 -0.005 0.000 0.741 191 A CB -1.201 17.794 19.000 -0.009 0.000 1.173 191 A HN 0.321 nan 8.150 nan 0.000 0.329 192 M N 0.940 120.487 119.600 -0.089 0.000 2.318 192 M HA 0.314 4.793 4.480 -0.000 0.000 0.347 192 M C 1.171 177.485 176.300 0.022 0.000 1.175 192 M CA -0.261 54.925 55.300 -0.190 0.000 1.075 192 M CB 1.431 33.591 32.600 -0.732 0.000 1.614 192 M HN 0.500 nan 8.290 nan 0.000 0.456 193 K N 0.491 120.910 120.400 0.032 0.000 2.128 193 K HA 0.064 4.384 4.320 -0.000 0.000 0.202 193 K C 0.857 177.600 176.600 0.239 0.000 1.050 193 K CA 0.635 56.990 56.287 0.114 0.000 0.966 193 K CB -0.078 32.456 32.500 0.057 0.000 0.759 193 K HN 0.817 nan 8.250 nan 0.000 0.454 194 T N -2.295 112.347 114.554 0.148 0.000 2.916 194 T HA 0.339 4.689 4.350 -0.000 0.000 0.292 194 T C 0.651 175.344 174.700 -0.011 0.000 1.064 194 T CA -0.868 61.310 62.100 0.130 0.000 1.011 194 T CB 1.254 70.161 68.868 0.064 0.000 1.152 194 T HN -0.136 nan 8.240 nan 0.000 0.510 195 L N 0.842 121.963 121.223 -0.170 0.000 2.187 195 L HA -0.025 4.314 4.340 -0.000 0.000 0.213 195 L C 2.317 179.162 176.870 -0.043 0.000 1.100 195 L CA 1.692 56.396 54.840 -0.227 0.000 0.765 195 L CB -0.656 41.236 42.059 -0.278 0.000 0.904 195 L HN 0.831 nan 8.230 nan 0.000 0.437 196 D N -0.947 119.437 120.400 -0.026 0.000 2.162 196 D HA -0.156 4.484 4.640 -0.000 0.000 0.203 196 D C 1.434 177.739 176.300 0.009 0.000 0.967 196 D CA 0.741 54.739 54.000 -0.003 0.000 0.840 196 D CB 0.256 41.054 40.800 -0.004 0.000 0.972 196 D HN 0.335 nan 8.370 nan 0.000 0.482 197 D N 0.105 120.490 120.400 -0.024 0.000 2.133 197 D HA -0.210 4.430 4.640 -0.000 0.000 0.192 197 D C 1.950 178.221 176.300 -0.049 0.000 1.001 197 D CA 1.035 54.998 54.000 -0.061 0.000 0.844 197 D CB -0.558 40.150 40.800 -0.153 0.000 0.944 197 D HN 0.373 nan 8.370 nan 0.000 0.447 198 Y N 0.758 121.050 120.300 -0.013 0.000 2.145 198 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 198 Y C 2.617 178.533 175.900 0.028 0.000 1.145 198 Y CA 1.365 59.451 58.100 -0.023 0.000 1.148 198 Y CB -0.450 37.940 38.460 -0.117 0.000 0.981 198 Y HN -0.101 nan 8.280 nan 0.000 0.507 199 R N 0.817 121.407 120.500 0.151 0.000 2.083 199 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 199 R C 2.156 178.506 176.300 0.083 0.000 1.137 199 R CA 1.767 57.918 56.100 0.085 0.000 0.951 199 R CB -0.364 29.957 30.300 0.034 0.000 0.851 199 R HN 0.202 nan 8.270 nan 0.000 0.434 200 R N -1.184 119.363 120.500 0.078 0.000 2.075 200 R HA -0.069 4.270 4.340 -0.000 0.000 0.232 200 R C 2.251 178.588 176.300 0.062 0.000 1.126 200 R CA 1.595 57.722 56.100 0.045 0.000 0.963 200 R CB -0.432 29.878 30.300 0.017 0.000 0.858 200 R HN 0.242 nan 8.270 nan 0.000 0.435 201 F N 1.783 121.723 119.950 -0.017 0.000 2.102 201 F HA -0.231 4.295 4.527 -0.000 0.000 0.298 201 F C 2.590 178.395 175.800 0.009 0.000 1.105 201 F CA 1.474 59.466 58.000 -0.013 0.000 1.239 201 F CB 0.054 39.043 39.000 -0.019 0.000 0.991 201 F HN -0.183 nan 8.300 nan 0.000 0.474 202 K N 0.643 121.216 120.400 0.289 0.000 2.147 202 K HA -0.233 4.087 4.320 -0.000 0.000 0.205 202 K C 2.020 178.673 176.600 0.088 0.000 1.049 202 K CA 1.578 57.972 56.287 0.179 0.000 0.936 202 K CB -0.349 32.225 32.500 0.124 0.000 0.722 202 K HN 0.410 nan 8.250 nan 0.000 0.446 203 E N -0.460 119.774 120.200 0.056 0.000 2.152 203 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 203 E C 1.724 178.315 176.600 -0.016 0.000 0.983 203 E CA 0.746 57.154 56.400 0.014 0.000 0.818 203 E CB 0.067 29.770 29.700 0.005 0.000 0.758 203 E HN 0.321 nan 8.360 nan 0.000 0.467 204 A N 0.636 123.425 122.820 -0.052 0.000 1.872 204 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 204 A C 2.313 179.842 177.584 -0.091 0.000 1.187 204 A CA 1.654 53.624 52.037 -0.111 0.000 0.614 204 A CB -0.592 18.272 19.000 -0.227 0.000 0.826 204 A HN 0.282 nan 8.150 nan 0.000 0.442 205 V N -4.050 115.829 119.914 -0.059 0.000 3.235 205 V HA 0.086 4.205 4.120 -0.000 0.000 0.259 205 V C 0.915 177.029 176.094 0.033 0.000 1.133 205 V CA 1.124 63.420 62.300 -0.007 0.000 1.128 205 V CB -0.676 31.192 31.823 0.075 0.000 0.757 205 V HN 0.574 nan 8.190 nan 0.000 0.469 206 K N -0.106 120.316 120.400 0.037 0.000 3.363 206 K HA -0.188 4.132 4.320 -0.000 0.000 0.313 206 K C 0.413 177.040 176.600 0.045 0.000 1.259 206 K CA 1.185 57.492 56.287 0.034 0.000 0.942 206 K CB -2.777 29.733 32.500 0.016 0.000 1.229 206 K HN 0.944 nan 8.250 nan 0.000 0.440 207 V N -3.037 116.917 119.914 0.067 0.000 3.096 207 V HA 0.634 4.754 4.120 -0.000 0.000 0.319 207 V C -2.484 173.652 176.094 0.070 0.000 1.103 207 V CA -2.622 59.718 62.300 0.066 0.000 1.016 207 V CB 1.533 33.403 31.823 0.078 0.000 1.090 207 V HN -0.224 nan 8.190 nan 0.000 0.449 208 P HA 0.231 nan 4.420 nan 0.000 0.265 208 P C -0.894 176.438 177.300 0.053 0.000 1.187 208 P CA 0.405 63.526 63.100 0.034 0.000 0.766 208 P CB 0.112 31.822 31.700 0.016 0.000 0.820 209 I N 3.053 123.639 120.570 0.027 0.000 2.569 209 I HA 0.418 4.588 4.170 -0.000 0.000 0.296 209 I C -0.051 176.034 176.117 -0.053 0.000 1.028 209 I CA -0.905 60.410 61.300 0.024 0.000 1.082 209 I CB 1.567 39.605 38.000 0.063 0.000 1.264 209 I HN 0.273 nan 8.210 nan 0.000 0.429 210 L N 4.857 126.024 121.223 -0.093 0.000 2.329 210 L HA 0.859 5.198 4.340 -0.000 0.000 0.279 210 L C -0.442 176.276 176.870 -0.253 0.000 1.014 210 L CA -0.406 54.287 54.840 -0.244 0.000 0.814 210 L CB 1.669 43.477 42.059 -0.419 0.000 1.257 210 L HN 0.728 nan 8.230 nan 0.000 0.424 211 A N 3.277 125.899 122.820 -0.329 0.000 2.287 211 A HA 0.412 4.731 4.320 -0.000 0.000 0.317 211 A C -0.804 176.589 177.584 -0.319 0.000 1.220 211 A CA -0.614 51.260 52.037 -0.271 0.000 0.835 211 A CB 0.586 19.259 19.000 -0.544 0.000 1.180 211 A HN 0.705 nan 8.150 nan 0.000 0.500 212 N N 2.886 121.478 118.700 -0.180 0.000 2.482 212 N HA 0.218 4.957 4.740 -0.000 0.000 0.242 212 N C -0.755 174.673 175.510 -0.137 0.000 1.100 212 N CA -0.103 52.827 53.050 -0.200 0.000 0.946 212 N CB -0.106 38.410 38.487 0.047 0.000 1.227 212 N HN 0.590 nan 8.380 nan 0.000 0.508 213 L N 2.617 123.675 121.223 -0.274 0.000 2.404 213 L HA 0.156 4.496 4.340 -0.000 0.000 0.277 213 L C 0.773 177.546 176.870 -0.161 0.000 1.184 213 L CA -0.108 54.586 54.840 -0.244 0.000 1.013 213 L CB -0.094 41.710 42.059 -0.425 0.000 1.318 213 L HN 0.363 nan 8.230 nan 0.000 0.435 214 T N 2.510 117.003 114.554 -0.102 0.000 2.794 214 T HA 0.266 4.615 4.350 -0.000 0.000 0.280 214 T C -0.032 174.614 174.700 -0.091 0.000 0.987 214 T CA -0.819 61.245 62.100 -0.061 0.000 0.993 214 T CB 0.768 69.636 68.868 -0.001 0.000 0.939 214 T HN 0.521 nan 8.240 nan 0.000 0.449 215 E N 3.850 123.982 120.200 -0.113 0.000 2.349 215 E HA 0.194 4.544 4.350 -0.000 0.000 0.265 215 E C -0.135 176.373 176.600 -0.153 0.000 1.064 215 E CA -0.618 55.609 56.400 -0.288 0.000 0.886 215 E CB 0.247 29.664 29.700 -0.472 0.000 1.036 215 E HN 0.750 nan 8.360 nan 0.000 0.413 216 F N -0.881 119.049 119.950 -0.034 0.000 2.953 216 F HA -0.202 4.324 4.527 -0.000 0.000 0.292 216 F C 0.921 176.709 175.800 -0.020 0.000 0.747 216 F CA 1.163 59.149 58.000 -0.023 0.000 1.222 216 F CB -1.775 37.216 39.000 -0.015 0.000 1.457 216 F HN 0.693 nan 8.300 nan 0.000 0.383 217 G N -0.430 108.411 108.800 0.068 0.000 2.736 217 G HA2 0.521 4.481 3.960 -0.000 0.000 0.229 217 G HA3 0.521 4.481 3.960 -0.000 0.000 0.229 217 G C 0.829 175.735 174.900 0.010 0.000 1.380 217 G CA 0.177 45.303 45.100 0.044 0.000 1.040 217 G HN 0.177 nan 8.290 nan 0.000 0.568 218 S N -0.995 114.706 115.700 0.000 0.000 2.387 218 S HA 0.072 4.541 4.470 -0.000 0.000 0.221 218 S C 1.303 175.879 174.600 -0.040 0.000 1.041 218 S CA 0.432 58.627 58.200 -0.009 0.000 0.959 218 S CB -0.422 62.780 63.200 0.004 0.000 0.843 218 S HN 0.472 nan 8.310 nan 0.000 0.488 219 T N 5.065 119.595 114.554 -0.041 0.000 2.849 219 T HA 0.128 4.478 4.350 -0.000 0.000 0.289 219 T C -2.399 172.152 174.700 -0.248 0.000 1.010 219 T CA -0.434 61.613 62.100 -0.089 0.000 1.161 219 T CB 0.070 68.921 68.868 -0.028 0.000 0.989 219 T HN 0.140 nan 8.240 nan 0.000 0.523 220 P HA 0.130 nan 4.420 nan 0.000 0.269 220 P C -0.198 176.604 177.300 -0.831 0.000 1.215 220 P CA -0.316 62.408 63.100 -0.626 0.000 0.780 220 P CB 0.397 31.658 31.700 -0.732 0.000 0.898 221 L N 3.030 123.956 121.223 -0.495 0.000 2.384 221 L HA 0.191 4.531 4.340 -0.000 0.000 0.258 221 L C 0.187 176.910 176.870 -0.244 0.000 1.266 221 L CA -0.235 54.410 54.840 -0.325 0.000 1.162 221 L CB -1.265 40.683 42.059 -0.184 0.000 1.375 221 L HN 0.303 nan 8.230 nan 0.000 0.420 222 F N 0.266 120.192 119.950 -0.039 0.000 2.602 222 F HA 0.033 4.559 4.527 -0.000 0.000 0.367 222 F C 1.624 177.405 175.800 -0.031 0.000 1.126 222 F CA -0.409 57.565 58.000 -0.043 0.000 1.321 222 F CB 0.376 39.330 39.000 -0.077 0.000 1.094 222 F HN 0.340 nan 8.300 nan 0.000 0.594 223 T N 0.997 115.664 114.554 0.189 0.000 2.882 223 T HA 0.189 4.539 4.350 -0.000 0.000 0.287 223 T C 1.249 175.997 174.700 0.080 0.000 1.014 223 T CA -1.000 61.167 62.100 0.111 0.000 1.049 223 T CB 1.080 69.993 68.868 0.076 0.000 1.001 223 T HN 0.616 nan 8.240 nan 0.000 0.525 224 L N 0.493 121.762 121.223 0.077 0.000 2.043 224 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 224 L C 2.285 179.158 176.870 0.004 0.000 1.075 224 L CA 2.053 56.921 54.840 0.047 0.000 0.752 224 L CB -0.696 41.396 42.059 0.055 0.000 0.891 224 L HN 0.785 nan 8.230 nan 0.000 0.432 225 D N -0.290 120.115 120.400 0.007 0.000 2.084 225 D HA -0.189 4.450 4.640 -0.000 0.000 0.194 225 D C 2.004 178.288 176.300 -0.027 0.000 0.990 225 D CA 1.142 55.137 54.000 -0.009 0.000 0.826 225 D CB -0.117 40.683 40.800 -0.000 0.000 0.971 225 D HN 0.420 nan 8.370 nan 0.000 0.453 226 E N 0.509 120.698 120.200 -0.018 0.000 2.086 226 E HA -0.183 4.167 4.350 -0.000 0.000 0.200 226 E C 2.439 178.960 176.600 -0.132 0.000 1.012 226 E CA 0.746 57.113 56.400 -0.055 0.000 0.812 226 E CB -0.232 29.467 29.700 -0.001 0.000 0.743 226 E HN 0.301 nan 8.360 nan 0.000 0.453 227 L N 0.767 121.910 121.223 -0.134 0.000 2.093 227 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 227 L C 2.668 179.447 176.870 -0.152 0.000 1.085 227 L CA 0.987 55.702 54.840 -0.209 0.000 0.755 227 L CB -0.394 41.535 42.059 -0.216 0.000 0.904 227 L HN 0.071 nan 8.230 nan 0.000 0.435 228 K N 0.501 120.845 120.400 -0.094 0.000 2.032 228 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 228 K C 2.013 178.574 176.600 -0.065 0.000 1.048 228 K CA 1.594 57.840 56.287 -0.069 0.000 0.927 228 K CB -0.324 32.150 32.500 -0.045 0.000 0.712 228 K HN 0.367 nan 8.250 nan 0.000 0.441 229 G N -0.202 108.558 108.800 -0.066 0.000 2.471 229 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 229 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 229 G C 1.273 176.136 174.900 -0.062 0.000 1.125 229 G CA 0.746 45.813 45.100 -0.056 0.000 0.775 229 G HN 0.405 nan 8.290 nan 0.000 0.548 230 A N -0.291 122.474 122.820 -0.091 0.000 2.275 230 A HA 0.349 4.668 4.320 -0.000 0.000 0.212 230 A C 1.193 178.748 177.584 -0.049 0.000 1.201 230 A CA 0.753 52.743 52.037 -0.078 0.000 0.843 230 A CB -0.279 18.643 19.000 -0.129 0.000 0.873 230 A HN 0.320 nan 8.150 nan 0.000 0.492 231 N N -2.233 116.432 118.700 -0.057 0.000 2.925 231 N HA -0.139 4.601 4.740 -0.000 0.000 0.244 231 N C -0.349 175.133 175.510 -0.048 0.000 1.000 231 N CA 0.840 53.868 53.050 -0.038 0.000 0.895 231 N CB -1.609 36.873 38.487 -0.007 0.000 1.119 231 N HN 0.212 nan 8.380 nan 0.000 0.569 232 V N 0.638 120.491 119.914 -0.102 0.000 2.740 232 V HA 0.018 4.138 4.120 -0.000 0.000 0.303 232 V C 1.110 177.135 176.094 -0.116 0.000 1.054 232 V CA 0.581 62.797 62.300 -0.140 0.000 1.106 232 V CB 1.253 32.894 31.823 -0.304 0.000 0.957 232 V HN 0.176 nan 8.190 nan 0.000 0.486 233 D N 2.700 123.040 120.400 -0.099 0.000 2.338 233 D HA 0.274 4.914 4.640 -0.000 0.000 0.208 233 D C 0.093 176.326 176.300 -0.112 0.000 0.997 233 D CA 0.749 54.694 54.000 -0.090 0.000 0.880 233 D CB 0.393 41.151 40.800 -0.070 0.000 0.980 233 D HN 0.459 nan 8.370 nan 0.000 0.509 234 I N 0.627 121.113 120.570 -0.139 0.000 2.512 234 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 234 I C -1.112 174.874 176.117 -0.217 0.000 1.069 234 I CA -1.072 60.138 61.300 -0.149 0.000 1.056 234 I CB 2.228 40.150 38.000 -0.130 0.000 1.229 234 I HN -0.188 nan 8.210 nan 0.000 0.429 235 A N 6.870 129.574 122.820 -0.192 0.000 2.260 235 A HA 0.729 5.049 4.320 -0.000 0.000 0.314 235 A C -1.072 176.240 177.584 -0.453 0.000 1.257 235 A CA -0.382 51.455 52.037 -0.334 0.000 0.871 235 A CB 0.827 19.699 19.000 -0.214 0.000 1.166 235 A HN 0.613 nan 8.150 nan 0.000 0.522 236 L N 3.586 124.438 121.223 -0.619 0.000 2.294 236 L HA 0.564 4.904 4.340 -0.000 0.000 0.283 236 L C -1.568 174.943 176.870 -0.598 0.000 1.015 236 L CA -0.233 54.285 54.840 -0.537 0.000 0.831 236 L CB 0.507 42.228 42.059 -0.564 0.000 1.217 236 L HN 0.594 nan 8.230 nan 0.000 0.420 237 Y N 4.402 124.586 120.300 -0.194 0.000 2.880 237 Y HA 0.204 4.754 4.550 -0.000 0.000 0.329 237 Y C 1.473 177.292 175.900 -0.135 0.000 1.156 237 Y CA -0.718 57.291 58.100 -0.152 0.000 1.348 237 Y CB 0.324 38.703 38.460 -0.135 0.000 1.280 237 Y HN 0.785 nan 8.280 nan 0.000 0.516 238 C N -2.549 116.716 119.300 -0.058 0.000 2.495 238 C HA 0.067 4.527 4.460 -0.000 0.000 0.275 238 C C 1.557 176.640 174.990 0.155 0.000 1.392 238 C CA 0.334 59.365 59.018 0.020 0.000 1.766 238 C CB -0.981 26.714 27.740 -0.075 0.000 1.933 238 C HN 0.834 nan 8.230 nan 0.000 0.519 239 C N 0.185 119.497 119.300 0.020 0.000 3.919 239 C HA 0.394 4.853 4.460 -0.000 0.000 0.422 239 C C 2.820 177.620 174.990 -0.317 0.000 1.533 239 C CA 0.218 59.130 59.018 -0.177 0.000 2.014 239 C CB -0.879 26.740 27.740 -0.202 0.000 2.967 239 C HN 0.696 nan 8.230 nan 0.000 0.692 240 G N 1.915 110.642 108.800 -0.122 0.000 2.599 240 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 240 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 240 G C 1.879 176.725 174.900 -0.089 0.000 1.193 240 G CA 1.740 46.786 45.100 -0.089 0.000 0.778 240 G HN 0.623 nan 8.290 nan 0.000 0.589 241 A N 0.757 123.550 122.820 -0.046 0.000 1.894 241 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 241 A C 2.329 179.948 177.584 0.060 0.000 1.237 241 A CA 2.509 54.549 52.037 0.005 0.000 0.660 241 A CB -1.118 17.897 19.000 0.024 0.000 0.835 241 A HN 1.055 nan 8.150 nan 0.000 0.461 242 Y N -0.892 119.441 120.300 0.055 0.000 2.457 242 Y HA 0.042 4.592 4.550 -0.000 0.000 0.292 242 Y C 2.226 178.167 175.900 0.069 0.000 1.125 242 Y CA 0.916 59.052 58.100 0.059 0.000 1.254 242 Y CB -0.187 38.311 38.460 0.063 0.000 1.012 242 Y HN 0.198 nan 8.280 nan 0.000 0.555 243 R N 1.174 121.569 120.500 -0.174 0.000 2.075 243 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 243 R C 2.646 178.987 176.300 0.068 0.000 1.126 243 R CA 1.173 57.260 56.100 -0.022 0.000 0.963 243 R CB -0.614 29.651 30.300 -0.059 0.000 0.858 243 R HN 0.509 nan 8.270 nan 0.000 0.435 244 A N 2.469 125.315 122.820 0.044 0.000 1.883 244 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 244 A C 2.338 179.964 177.584 0.071 0.000 1.186 244 A CA 1.876 53.946 52.037 0.054 0.000 0.624 244 A CB -0.568 18.451 19.000 0.032 0.000 0.822 244 A HN 0.425 nan 8.150 nan 0.000 0.444 245 M N -1.290 118.364 119.600 0.091 0.000 2.200 245 M HA -0.047 4.433 4.480 -0.000 0.000 0.265 245 M C 1.525 177.885 176.300 0.101 0.000 1.066 245 M CA 2.202 57.556 55.300 0.090 0.000 1.127 245 M CB -0.913 31.744 32.600 0.095 0.000 1.379 245 M HN 0.380 nan 8.290 nan 0.000 0.420 246 N N 1.143 119.930 118.700 0.145 0.000 2.166 246 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 246 N C 1.862 177.442 175.510 0.115 0.000 1.019 246 N CA 1.424 54.561 53.050 0.145 0.000 0.856 246 N CB -0.073 38.530 38.487 0.194 0.000 0.993 246 N HN 0.428 nan 8.380 nan 0.000 0.426 247 K N 1.055 121.513 120.400 0.098 0.000 2.057 247 K HA -0.005 4.314 4.320 -0.000 0.000 0.206 247 K C 2.027 178.671 176.600 0.073 0.000 1.050 247 K CA 1.056 57.392 56.287 0.082 0.000 0.935 247 K CB -0.074 32.469 32.500 0.072 0.000 0.715 247 K HN 0.090 nan 8.250 nan 0.000 0.439 248 A N 0.950 123.806 122.820 0.060 0.000 1.940 248 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 248 A C 2.317 179.919 177.584 0.030 0.000 1.176 248 A CA 2.089 54.153 52.037 0.045 0.000 0.631 248 A CB -0.922 18.097 19.000 0.031 0.000 0.814 248 A HN 0.493 nan 8.150 nan 0.000 0.446 249 A N -0.676 122.152 122.820 0.013 0.000 1.872 249 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 249 A C 2.125 179.698 177.584 -0.018 0.000 1.187 249 A CA 1.575 53.569 52.037 -0.072 0.000 0.614 249 A CB -0.625 18.368 19.000 -0.012 0.000 0.826 249 A HN 0.751 nan 8.150 nan 0.000 0.442 250 L N 0.624 121.933 121.223 0.143 0.000 2.083 250 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 250 L C 1.976 178.941 176.870 0.159 0.000 1.083 250 L CA 2.577 57.556 54.840 0.232 0.000 0.752 250 L CB -0.792 41.370 42.059 0.171 0.000 0.899 250 L HN 0.471 nan 8.230 nan 0.000 0.433 251 N N -0.729 118.030 118.700 0.100 0.000 2.120 251 N HA -0.291 4.448 4.740 -0.000 0.000 0.188 251 N C 1.847 177.391 175.510 0.056 0.000 1.024 251 N CA 1.808 54.902 53.050 0.073 0.000 0.852 251 N CB -0.513 38.012 38.487 0.063 0.000 1.003 251 N HN 0.482 nan 8.380 nan 0.000 0.424 252 F N 0.275 120.161 119.950 -0.108 0.000 2.069 252 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 252 F C 1.674 177.411 175.800 -0.105 0.000 1.113 252 F CA 1.629 59.529 58.000 -0.168 0.000 1.214 252 F CB -0.722 38.078 39.000 -0.334 0.000 0.978 252 F HN 0.065 nan 8.300 nan 0.000 0.474 253 Y N 0.892 121.257 120.300 0.108 0.000 2.224 253 Y HA -0.182 4.368 4.550 -0.001 0.000 0.289 253 Y C 2.553 178.401 175.900 -0.086 0.000 1.146 253 Y CA 1.633 59.734 58.100 0.001 0.000 1.182 253 Y CB -1.117 37.406 38.460 0.105 0.000 0.983 253 Y HN 0.238 nan 8.280 nan 0.000 0.524 254 E N -0.632 119.631 120.200 0.104 0.000 2.047 254 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 254 E C 2.301 178.881 176.600 -0.033 0.000 0.987 254 E CA 1.878 58.301 56.400 0.038 0.000 0.799 254 E CB -0.254 29.474 29.700 0.047 0.000 0.752 254 E HN 0.579 nan 8.360 nan 0.000 0.449 255 T N -1.050 113.453 114.554 -0.086 0.000 2.833 255 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 255 T C 2.058 176.661 174.700 -0.161 0.000 1.054 255 T CA 0.977 63.009 62.100 -0.114 0.000 1.135 255 T CB -0.369 68.434 68.868 -0.109 0.000 0.869 255 T HN -0.069 nan 8.240 nan 0.000 0.466 256 V N 1.304 121.064 119.914 -0.257 0.000 2.379 256 V HA 0.015 4.135 4.120 -0.000 0.000 0.245 256 V C 3.014 179.047 176.094 -0.101 0.000 1.044 256 V CA 1.736 63.897 62.300 -0.232 0.000 1.036 256 V CB -0.678 30.942 31.823 -0.338 0.000 0.664 256 V HN 0.352 nan 8.190 nan 0.000 0.453 257 R N 0.085 120.549 120.500 -0.059 0.000 2.115 257 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 257 R C 2.322 178.606 176.300 -0.025 0.000 1.100 257 R CA 1.370 57.455 56.100 -0.025 0.000 0.980 257 R CB -0.486 29.812 30.300 -0.003 0.000 0.875 257 R HN 0.455 nan 8.270 nan 0.000 0.445 258 R N -0.288 120.193 120.500 -0.032 0.000 2.055 258 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 258 R C 0.582 176.866 176.300 -0.028 0.000 1.135 258 R CA 1.808 57.893 56.100 -0.025 0.000 0.959 258 R CB -0.002 30.284 30.300 -0.023 0.000 0.854 258 R HN 0.141 nan 8.270 nan 0.000 0.431 259 D N -1.296 119.080 120.400 -0.040 0.000 2.346 259 D HA 0.124 4.764 4.640 -0.000 0.000 0.206 259 D C 0.946 177.227 176.300 -0.033 0.000 1.001 259 D CA 1.001 54.980 54.000 -0.035 0.000 0.871 259 D CB 0.594 41.368 40.800 -0.043 0.000 0.943 259 D HN 0.540 nan 8.370 nan 0.000 0.518 260 G N 0.436 109.213 108.800 -0.037 0.000 2.155 260 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 260 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 260 G C 0.518 175.400 174.900 -0.031 0.000 0.983 260 G CA 0.933 46.016 45.100 -0.029 0.000 0.676 260 G HN 0.562 nan 8.290 nan 0.000 0.528 261 T N -1.376 113.149 114.554 -0.048 0.000 2.830 261 T HA 0.490 4.840 4.350 -0.000 0.000 0.322 261 T C 0.677 175.326 174.700 -0.084 0.000 1.501 261 T CA 0.510 62.583 62.100 -0.045 0.000 1.036 261 T CB 1.327 70.182 68.868 -0.022 0.000 1.379 261 T HN 0.452 nan 8.240 nan 0.000 0.493 262 Q N 2.684 122.438 119.800 -0.078 0.000 2.320 262 Q HA 0.149 4.489 4.340 -0.000 0.000 0.201 262 Q C 1.498 177.482 176.000 -0.026 0.000 0.910 262 Q CA 0.176 55.913 55.803 -0.109 0.000 0.946 262 Q CB -0.062 28.654 28.738 -0.037 0.000 1.062 262 Q HN 0.752 nan 8.270 nan 0.000 0.503 263 K N 1.354 121.745 120.400 -0.014 0.000 2.059 263 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 263 K C 1.872 178.475 176.600 0.006 0.000 1.050 263 K CA 1.924 58.213 56.287 0.003 0.000 0.927 263 K CB -0.291 32.208 32.500 -0.001 0.000 0.714 263 K HN 0.288 nan 8.250 nan 0.000 0.447 264 A N 0.368 123.183 122.820 -0.009 0.000 2.070 264 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 264 A C 2.114 179.704 177.584 0.010 0.000 1.159 264 A CA 1.787 53.821 52.037 -0.004 0.000 0.656 264 A CB -0.486 18.504 19.000 -0.016 0.000 0.800 264 A HN 0.532 nan 8.150 nan 0.000 0.453 265 A N -0.477 122.355 122.820 0.019 0.000 2.147 265 A HA 0.237 4.557 4.320 -0.000 0.000 0.211 265 A C 2.101 179.740 177.584 0.093 0.000 1.160 265 A CA 1.008 53.085 52.037 0.067 0.000 0.781 265 A CB -0.760 18.304 19.000 0.107 0.000 0.842 265 A HN 1.113 nan 8.150 nan 0.000 0.475 266 V N -1.006 118.953 119.914 0.076 0.000 2.720 266 V HA -0.046 4.073 4.120 -0.000 0.000 0.256 266 V C -0.677 175.444 176.094 0.046 0.000 1.082 266 V CA 1.970 64.311 62.300 0.068 0.000 1.101 266 V CB -1.455 30.401 31.823 0.055 0.000 0.693 266 V HN 0.374 nan 8.190 nan 0.000 0.479 267 P HA -0.018 nan 4.420 nan 0.000 0.234 267 P C 1.754 179.075 177.300 0.035 0.000 1.167 267 P CA 1.744 64.863 63.100 0.032 0.000 0.763 267 P CB -0.371 31.345 31.700 0.026 0.000 0.835 268 T N -4.829 109.752 114.554 0.045 0.000 3.014 268 T HA 0.099 4.449 4.350 -0.000 0.000 0.263 268 T C 0.919 175.640 174.700 0.036 0.000 1.078 268 T CA 0.271 62.397 62.100 0.043 0.000 1.135 268 T CB -0.623 68.278 68.868 0.055 0.000 0.895 268 T HN -0.044 nan 8.240 nan 0.000 0.480 269 M N 2.257 121.878 119.600 0.034 0.000 2.233 269 M HA 0.249 4.728 4.480 -0.000 0.000 0.350 269 M C 0.209 176.527 176.300 0.030 0.000 1.176 269 M CA -0.357 54.953 55.300 0.018 0.000 1.150 269 M CB 0.945 33.550 32.600 0.009 0.000 1.530 269 M HN 0.258 nan 8.290 nan 0.000 0.459 270 Q N 2.386 122.210 119.800 0.039 0.000 2.313 270 Q HA 0.120 4.460 4.340 -0.000 0.000 0.266 270 Q C 0.018 176.048 176.000 0.051 0.000 0.989 270 Q CA -0.345 55.501 55.803 0.071 0.000 0.890 270 Q CB 0.921 29.727 28.738 0.113 0.000 1.200 270 Q HN 0.765 nan 8.270 nan 0.000 0.396 271 T N 1.019 115.603 114.554 0.049 0.000 2.701 271 T HA 0.086 4.436 4.350 -0.000 0.000 0.303 271 T C 0.908 175.598 174.700 -0.017 0.000 1.030 271 T CA -0.075 62.028 62.100 0.006 0.000 1.010 271 T CB 0.939 69.802 68.868 -0.008 0.000 1.007 271 T HN 0.873 nan 8.240 nan 0.000 0.532 272 R N 0.391 120.833 120.500 -0.096 0.000 2.066 272 R HA 0.070 4.410 4.340 -0.000 0.000 0.232 272 R C 2.724 178.842 176.300 -0.303 0.000 1.131 272 R CA 1.477 57.442 56.100 -0.226 0.000 0.955 272 R CB -1.135 28.982 30.300 -0.305 0.000 0.851 272 R HN 0.825 nan 8.270 nan 0.000 0.432 273 A N 0.414 123.100 122.820 -0.224 0.000 1.978 273 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 273 A C 1.975 179.550 177.584 -0.017 0.000 1.170 273 A CA 1.634 53.573 52.037 -0.164 0.000 0.636 273 A CB -0.413 18.527 19.000 -0.100 0.000 0.810 273 A HN 0.542 nan 8.150 nan 0.000 0.448 274 Q N -0.976 118.848 119.800 0.040 0.000 2.212 274 Q HA 0.140 4.480 4.340 -0.000 0.000 0.199 274 Q C 2.069 178.247 176.000 0.296 0.000 0.950 274 Q CA 0.665 56.550 55.803 0.137 0.000 0.863 274 Q CB -0.166 28.686 28.738 0.189 0.000 0.944 274 Q HN 0.666 nan 8.270 nan 0.000 0.465 275 L N -0.232 121.157 121.223 0.277 0.000 2.046 275 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 275 L C 1.898 179.030 176.870 0.437 0.000 1.077 275 L CA 1.309 56.357 54.840 0.347 0.000 0.747 275 L CB -0.122 42.057 42.059 0.201 0.000 0.896 275 L HN 0.286 nan 8.230 nan 0.000 0.432 276 Y N 0.121 120.482 120.300 0.102 0.000 2.242 276 Y HA -0.229 4.321 4.550 -0.001 0.000 0.291 276 Y C 2.268 178.247 175.900 0.132 0.000 1.137 276 Y CA 0.915 59.070 58.100 0.091 0.000 1.181 276 Y CB -0.718 37.714 38.460 -0.047 0.000 0.989 276 Y HN 0.290 nan 8.280 nan 0.000 0.527 277 D N -1.046 119.532 120.400 0.298 0.000 2.106 277 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 277 D C 1.983 178.387 176.300 0.173 0.000 0.988 277 D CA 1.786 55.917 54.000 0.219 0.000 0.845 277 D CB -0.546 40.223 40.800 -0.052 0.000 0.990 277 D HN 0.174 nan 8.370 nan 0.000 0.448 278 Y N 0.202 120.661 120.300 0.265 0.000 2.219 278 Y HA -0.136 4.414 4.550 -0.001 0.000 0.283 278 Y C 2.035 178.091 175.900 0.261 0.000 1.191 278 Y CA 0.752 59.008 58.100 0.260 0.000 1.199 278 Y CB -0.431 38.228 38.460 0.331 0.000 0.972 278 Y HN 0.103 nan 8.280 nan 0.000 0.527 279 L N -1.147 120.302 121.223 0.376 0.000 2.612 279 L HA 0.105 4.445 4.340 -0.000 0.000 0.230 279 L C 1.928 178.848 176.870 0.083 0.000 1.140 279 L CA 0.753 55.726 54.840 0.221 0.000 0.896 279 L CB -0.590 41.527 42.059 0.097 0.000 1.065 279 L HN 0.507 nan 8.230 nan 0.000 0.447 280 G N -0.417 108.385 108.800 0.003 0.000 2.377 280 G HA2 -0.483 3.476 3.960 -0.000 0.000 0.250 280 G HA3 -0.483 3.476 3.960 -0.000 0.000 0.250 280 G C 0.752 175.298 174.900 -0.591 0.000 1.039 280 G CA 0.728 45.713 45.100 -0.191 0.000 0.625 280 G HN 0.371 nan 8.290 nan 0.000 0.526 281 Y N 1.003 121.026 120.300 -0.462 0.000 1.837 281 Y HA -0.483 4.067 4.550 -0.001 0.000 0.148 281 Y C 2.820 178.540 175.900 -0.300 0.000 1.041 281 Y CA 4.128 61.987 58.100 -0.401 0.000 0.733 281 Y CB -1.199 37.012 38.460 -0.415 0.000 0.619 281 Y HN 0.851 nan 8.280 nan 0.000 0.645 282 Y N -1.134 119.481 120.300 0.526 0.000 2.108 282 Y HA -0.404 4.146 4.550 -0.000 0.000 0.274 282 Y C 2.384 178.416 175.900 0.221 0.000 1.229 282 Y CA 1.089 59.389 58.100 0.333 0.000 1.129 282 Y CB -2.074 36.499 38.460 0.188 0.000 0.946 282 Y HN 0.244 nan 8.280 nan 0.000 0.509 283 A N 0.115 122.999 122.820 0.108 0.000 1.997 283 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 283 A C 1.947 179.504 177.584 -0.045 0.000 1.172 283 A CA 2.033 54.119 52.037 0.083 0.000 0.645 283 A CB -1.377 17.594 19.000 -0.048 0.000 0.813 283 A HN 0.670 nan 8.150 nan 0.000 0.454 284 Y N -0.877 119.356 120.300 -0.111 0.000 2.163 284 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 284 Y C 2.535 178.407 175.900 -0.046 0.000 1.136 284 Y CA 1.775 59.798 58.100 -0.128 0.000 1.147 284 Y CB -0.523 37.771 38.460 -0.277 0.000 0.987 284 Y HN 0.385 nan 8.280 nan 0.000 0.509 285 E N 0.303 120.608 120.200 0.174 0.000 2.077 285 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 285 E C 1.932 178.596 176.600 0.107 0.000 0.989 285 E CA 1.456 57.950 56.400 0.156 0.000 0.800 285 E CB -0.073 29.758 29.700 0.218 0.000 0.746 285 E HN 0.416 nan 8.360 nan 0.000 0.452 286 E N -0.225 120.040 120.200 0.107 0.000 2.204 286 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 286 E C 1.743 178.340 176.600 -0.005 0.000 0.990 286 E CA 1.044 57.483 56.400 0.065 0.000 0.821 286 E CB 0.047 29.803 29.700 0.093 0.000 0.750 286 E HN 0.045 nan 8.360 nan 0.000 0.477 287 K N 0.140 120.515 120.400 -0.043 0.000 2.076 287 K HA -0.009 4.310 4.320 -0.000 0.000 0.204 287 K C 1.896 178.399 176.600 -0.161 0.000 1.051 287 K CA 0.478 56.694 56.287 -0.119 0.000 0.949 287 K CB 0.063 32.466 32.500 -0.160 0.000 0.726 287 K HN 0.052 nan 8.250 nan 0.000 0.443 288 L N 1.262 122.445 121.223 -0.066 0.000 2.043 288 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 288 L C 1.735 178.587 176.870 -0.031 0.000 1.075 288 L CA 1.385 56.220 54.840 -0.009 0.000 0.752 288 L CB -0.594 41.554 42.059 0.149 0.000 0.891 288 L HN 0.310 nan 8.230 nan 0.000 0.432 289 D N -0.551 119.846 120.400 -0.006 0.000 2.084 289 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 289 D C 2.056 178.320 176.300 -0.059 0.000 0.985 289 D CA 1.041 55.043 54.000 0.004 0.000 0.826 289 D CB -0.338 40.477 40.800 0.024 0.000 0.978 289 D HN 0.332 nan 8.370 nan 0.000 0.456 290 Q N 0.122 119.865 119.800 -0.095 0.000 2.133 290 Q HA -0.174 4.165 4.340 -0.000 0.000 0.208 290 Q C 2.157 178.034 176.000 -0.205 0.000 0.991 290 Q CA 1.263 56.992 55.803 -0.123 0.000 0.867 290 Q CB -0.096 28.567 28.738 -0.125 0.000 0.911 290 Q HN 0.296 nan 8.270 nan 0.000 0.417 291 L N -1.496 119.482 121.223 -0.407 0.000 2.202 291 L HA 0.033 4.372 4.340 -0.000 0.000 0.205 291 L C 0.889 177.436 176.870 -0.539 0.000 1.083 291 L CA 0.521 54.931 54.840 -0.716 0.000 0.790 291 L CB 0.199 41.367 42.059 -1.485 0.000 0.942 291 L HN 0.229 nan 8.230 nan 0.000 0.452 292 F N -1.370 118.584 119.950 0.007 0.000 2.791 292 F HA 0.276 4.803 4.527 -0.000 0.000 0.316 292 F C 0.052 175.858 175.800 0.010 0.000 1.134 292 F CA -0.905 57.100 58.000 0.008 0.000 1.222 292 F CB 0.205 39.210 39.000 0.009 0.000 1.034 292 F HN -0.011 nan 8.300 nan 0.000 0.516 293 N N 0.000 118.766 118.700 0.110 0.000 1.763 293 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 293 N CA 0.000 53.094 53.050 0.074 0.000 0.885 293 N CB 0.000 38.521 38.487 0.057 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667