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_M 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 0.000 176.154 176.117 0.061 0.000 1.063 7 I CA 0.000 61.328 61.300 0.046 0.000 1.566 7 I CB 0.000 38.026 38.000 0.042 0.000 1.214 8 S N 3.836 119.579 115.700 0.071 0.000 2.560 8 S HA 0.428 4.898 4.470 -0.000 0.000 0.284 8 S C 1.449 176.118 174.600 0.115 0.000 1.327 8 S CA 0.425 58.681 58.200 0.093 0.000 1.055 8 S CB 1.605 64.867 63.200 0.104 0.000 0.868 8 S HN 0.901 nan 8.310 nan 0.000 0.506 9 A N 4.541 127.440 122.820 0.131 0.000 1.892 9 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 9 A C 2.290 179.975 177.584 0.169 0.000 1.188 9 A CA 2.089 54.215 52.037 0.148 0.000 0.631 9 A CB -1.948 17.144 19.000 0.153 0.000 0.822 9 A HN 1.307 nan 8.150 nan 0.000 0.447 10 G N -0.546 108.365 108.800 0.185 0.000 2.529 10 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.219 10 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.219 10 G C 1.787 176.790 174.900 0.172 0.000 1.177 10 G CA 1.889 47.085 45.100 0.161 0.000 0.773 10 G HN 0.954 nan 8.290 nan 0.000 0.573 11 A N 0.581 123.487 122.820 0.143 0.000 1.933 11 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 11 A C 2.308 179.959 177.584 0.111 0.000 1.175 11 A CA 1.988 54.093 52.037 0.114 0.000 0.628 11 A CB -0.360 18.693 19.000 0.089 0.000 0.814 11 A HN 0.407 nan 8.150 nan 0.000 0.444 12 K N -1.646 118.828 120.400 0.124 0.000 2.103 12 K HA -0.161 4.158 4.320 -0.000 0.000 0.207 12 K C 1.759 178.438 176.600 0.132 0.000 1.048 12 K CA 1.689 58.045 56.287 0.115 0.000 0.930 12 K CB -0.325 32.250 32.500 0.125 0.000 0.716 12 K HN 0.525 nan 8.250 nan 0.000 0.444 13 F N 1.965 121.932 119.950 0.029 0.000 2.128 13 F HA -0.105 4.422 4.527 -0.000 0.000 0.295 13 F C 2.225 178.033 175.800 0.013 0.000 1.100 13 F CA 1.224 59.234 58.000 0.016 0.000 1.260 13 F CB 0.049 39.045 39.000 -0.007 0.000 1.009 13 F HN -0.137 nan 8.300 nan 0.000 0.476 14 R N 0.317 120.886 120.500 0.114 0.000 2.091 14 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 14 R C 2.384 178.656 176.300 -0.047 0.000 1.136 14 R CA 1.378 57.492 56.100 0.023 0.000 0.959 14 R CB -1.161 29.184 30.300 0.076 0.000 0.856 14 R HN 0.394 nan 8.270 nan 0.000 0.437 15 A N 1.483 124.292 122.820 -0.017 0.000 1.933 15 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 15 A C 2.422 179.966 177.584 -0.066 0.000 1.175 15 A CA 1.659 53.681 52.037 -0.025 0.000 0.628 15 A CB -0.551 18.453 19.000 0.006 0.000 0.814 15 A HN 0.403 nan 8.150 nan 0.000 0.444 16 A N -0.814 121.938 122.820 -0.114 0.000 1.969 16 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 16 A C 2.220 179.684 177.584 -0.200 0.000 1.169 16 A CA 1.634 53.582 52.037 -0.148 0.000 0.635 16 A CB -0.764 18.131 19.000 -0.175 0.000 0.810 16 A HN 0.352 nan 8.150 nan 0.000 0.445 17 V N -0.369 119.375 119.914 -0.285 0.000 2.358 17 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 17 V C 2.995 179.018 176.094 -0.119 0.000 1.047 17 V CA 1.888 64.047 62.300 -0.235 0.000 1.035 17 V CB -0.821 30.845 31.823 -0.261 0.000 0.658 17 V HN 0.600 nan 8.190 nan 0.000 0.452 18 A N -0.621 122.146 122.820 -0.088 0.000 2.015 18 A HA 0.066 4.385 4.320 -0.000 0.000 0.219 18 A C 2.197 179.757 177.584 -0.040 0.000 1.163 18 A CA 1.690 53.698 52.037 -0.048 0.000 0.646 18 A CB -0.400 18.582 19.000 -0.029 0.000 0.806 18 A HN 0.571 nan 8.150 nan 0.000 0.448 19 A N -1.259 121.533 122.820 -0.047 0.000 2.147 19 A HA 0.302 4.621 4.320 -0.000 0.000 0.211 19 A C 0.728 178.294 177.584 -0.031 0.000 1.160 19 A CA 0.739 52.757 52.037 -0.032 0.000 0.781 19 A CB 0.029 19.013 19.000 -0.027 0.000 0.842 19 A HN 0.502 nan 8.150 nan 0.000 0.475 20 E N 0.753 120.928 120.200 -0.041 0.000 2.281 20 E HA 0.362 4.712 4.350 -0.000 0.000 0.266 20 E C -1.586 174.994 176.600 -0.034 0.000 0.893 20 E CA -0.460 55.922 56.400 -0.029 0.000 0.798 20 E CB 0.664 30.352 29.700 -0.019 0.000 1.245 20 E HN 0.431 nan 8.360 nan 0.000 0.410 21 Q N 5.110 124.896 119.800 -0.023 0.000 2.303 21 Q HA 0.403 4.742 4.340 -0.000 0.000 0.267 21 Q C -2.462 173.527 176.000 -0.017 0.000 1.011 21 Q CA -2.271 53.517 55.803 -0.026 0.000 0.740 21 Q CB 2.093 30.817 28.738 -0.024 0.000 1.250 21 Q HN 0.426 nan 8.270 nan 0.000 0.458 22 P HA 0.005 nan 4.420 nan 0.000 0.269 22 P C -0.449 176.842 177.300 -0.014 0.000 1.209 22 P CA -0.255 62.824 63.100 -0.034 0.000 0.776 22 P CB 1.141 32.811 31.700 -0.049 0.000 0.876 23 L N 2.977 124.179 121.223 -0.036 0.000 2.313 23 L HA 0.095 4.434 4.340 -0.000 0.000 0.282 23 L C 0.662 177.561 176.870 0.048 0.000 1.092 23 L CA -0.262 54.568 54.840 -0.017 0.000 0.831 23 L CB 0.255 42.255 42.059 -0.099 0.000 1.159 23 L HN 0.376 nan 8.230 nan 0.000 0.442 24 Q N 4.616 124.506 119.800 0.150 0.000 2.293 24 Q HA 0.272 4.611 4.340 -0.000 0.000 0.263 24 Q C -0.599 175.515 176.000 0.189 0.000 1.002 24 Q CA -0.192 55.787 55.803 0.293 0.000 0.910 24 Q CB 1.796 30.793 28.738 0.431 0.000 1.185 24 Q HN 0.530 nan 8.270 nan 0.000 0.401 25 V N 1.064 121.047 119.914 0.115 0.000 2.525 25 V HA 0.715 4.835 4.120 -0.000 0.000 0.299 25 V C -0.443 175.615 176.094 -0.059 0.000 1.034 25 V CA -0.834 61.466 62.300 0.000 0.000 0.863 25 V CB 1.544 33.422 31.823 0.093 0.000 0.999 25 V HN 0.511 nan 8.190 nan 0.000 0.423 26 V N 2.806 122.556 119.914 -0.274 0.000 2.667 26 V HA 1.007 5.127 4.120 -0.000 0.000 0.308 26 V C 0.690 176.779 176.094 -0.010 0.000 1.048 26 V CA 0.071 62.237 62.300 -0.223 0.000 0.928 26 V CB 1.337 32.780 31.823 -0.633 0.000 1.004 26 V HN 1.344 nan 8.190 nan 0.000 0.444 27 G N 1.947 110.824 108.800 0.128 0.000 2.432 27 G HA2 0.641 4.601 3.960 -0.000 0.000 0.257 27 G HA3 0.641 4.601 3.960 -0.000 0.000 0.257 27 G C -0.207 174.785 174.900 0.154 0.000 1.238 27 G CA 0.004 45.264 45.100 0.267 0.000 0.838 27 G HN 1.729 nan 8.290 nan 0.000 0.547 28 A N 1.845 124.739 122.820 0.123 0.000 2.374 28 A HA 0.569 4.888 4.320 -0.000 0.000 0.305 28 A C 0.766 178.393 177.584 0.073 0.000 1.053 28 A CA -0.739 51.357 52.037 0.098 0.000 0.726 28 A CB 1.083 20.123 19.000 0.066 0.000 1.229 28 A HN 1.094 nan 8.150 nan 0.000 0.431 29 I N 0.096 120.713 120.570 0.080 0.000 3.603 29 I HA 0.199 4.369 4.170 -0.000 0.000 0.297 29 I C 0.696 176.825 176.117 0.021 0.000 1.269 29 I CA 0.728 62.035 61.300 0.011 0.000 1.361 29 I CB -0.134 37.835 38.000 -0.051 0.000 1.063 29 I HN 0.510 nan 8.210 nan 0.000 0.448 30 T N -3.202 111.388 114.554 0.060 0.000 2.901 30 T HA 0.736 5.086 4.350 -0.000 0.000 0.293 30 T C 0.939 175.693 174.700 0.089 0.000 1.084 30 T CA -0.271 61.872 62.100 0.072 0.000 1.008 30 T CB 2.111 71.035 68.868 0.094 0.000 1.170 30 T HN 0.005 nan 8.240 nan 0.000 0.509 31 A N 0.582 123.457 122.820 0.091 0.000 1.884 31 A HA -0.110 4.209 4.320 -0.000 0.000 0.219 31 A C 1.965 179.617 177.584 0.113 0.000 1.197 31 A CA 2.109 54.201 52.037 0.092 0.000 0.637 31 A CB -1.683 17.372 19.000 0.092 0.000 0.827 31 A HN 0.967 nan 8.150 nan 0.000 0.450 32 Y N 0.401 120.720 120.300 0.031 0.000 2.097 32 Y HA -0.162 4.388 4.550 -0.000 0.000 0.282 32 Y C 2.773 178.684 175.900 0.018 0.000 1.152 32 Y CA 1.690 59.809 58.100 0.032 0.000 1.136 32 Y CB -0.605 37.871 38.460 0.027 0.000 0.975 32 Y HN 0.342 nan 8.280 nan 0.000 0.498 33 A N 0.349 123.289 122.820 0.200 0.000 1.927 33 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 33 A C 2.399 179.982 177.584 -0.002 0.000 1.185 33 A CA 2.336 54.433 52.037 0.099 0.000 0.639 33 A CB -1.574 17.500 19.000 0.123 0.000 0.820 33 A HN 0.634 nan 8.150 nan 0.000 0.451 34 A N -0.711 122.117 122.820 0.012 0.000 1.930 34 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 34 A C 2.114 179.687 177.584 -0.018 0.000 1.175 34 A CA 1.718 53.763 52.037 0.014 0.000 0.627 34 A CB -0.393 18.628 19.000 0.036 0.000 0.815 34 A HN 0.546 nan 8.150 nan 0.000 0.443 35 K N -0.975 119.373 120.400 -0.087 0.000 2.057 35 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 35 K C 2.118 178.633 176.600 -0.140 0.000 1.049 35 K CA 1.742 57.963 56.287 -0.111 0.000 0.931 35 K CB -0.289 32.100 32.500 -0.185 0.000 0.714 35 K HN 0.503 nan 8.250 nan 0.000 0.440 36 M N 0.188 119.598 119.600 -0.317 0.000 2.065 36 M HA -0.207 4.272 4.480 -0.000 0.000 0.259 36 M C 2.391 178.632 176.300 -0.097 0.000 1.069 36 M CA 1.802 56.876 55.300 -0.377 0.000 1.110 36 M CB -0.381 31.951 32.600 -0.447 0.000 1.328 36 M HN 0.222 nan 8.290 nan 0.000 0.405 37 A N -0.336 122.489 122.820 0.008 0.000 1.986 37 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 37 A C 1.974 179.703 177.584 0.242 0.000 1.171 37 A CA 2.122 54.278 52.037 0.198 0.000 0.640 37 A CB -0.850 18.232 19.000 0.136 0.000 0.811 37 A HN 0.611 nan 8.150 nan 0.000 0.451 38 E N -0.444 119.835 120.200 0.131 0.000 2.046 38 E HA -0.070 4.279 4.350 -0.000 0.000 0.190 38 E C 2.235 178.901 176.600 0.110 0.000 0.982 38 E CA 0.831 57.306 56.400 0.126 0.000 0.800 38 E CB -0.225 29.531 29.700 0.094 0.000 0.756 38 E HN 0.555 nan 8.360 nan 0.000 0.449 39 A N 0.577 123.474 122.820 0.128 0.000 1.933 39 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 39 A C 2.285 179.945 177.584 0.126 0.000 1.175 39 A CA 1.350 53.499 52.037 0.187 0.000 0.628 39 A CB -0.529 18.739 19.000 0.447 0.000 0.814 39 A HN 0.219 nan 8.150 nan 0.000 0.444 40 V N -1.001 118.957 119.914 0.074 0.000 3.078 40 V HA 0.151 4.270 4.120 -0.000 0.000 0.265 40 V C 1.876 177.872 176.094 -0.162 0.000 1.122 40 V CA 1.306 63.586 62.300 -0.033 0.000 1.141 40 V CB -1.013 30.780 31.823 -0.049 0.000 0.735 40 V HN 1.157 nan 8.190 nan 0.000 0.498 41 G N -1.081 107.662 108.800 -0.096 0.000 2.163 41 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.213 41 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.213 41 G C -0.071 174.747 174.900 -0.137 0.000 0.991 41 G CA -0.407 44.620 45.100 -0.122 0.000 0.653 41 G HN 0.321 nan 8.290 nan 0.000 0.518 42 F N 0.994 120.946 119.950 0.002 0.000 2.545 42 F HA 0.398 4.924 4.527 -0.000 0.000 0.348 42 F C 1.832 177.644 175.800 0.019 0.000 1.163 42 F CA 0.413 58.416 58.000 0.005 0.000 1.331 42 F CB 0.719 39.725 39.000 0.009 0.000 1.138 42 F HN -0.100 nan 8.300 nan 0.000 0.602 43 K N 1.283 121.832 120.400 0.247 0.000 2.367 43 K HA 0.477 4.796 4.320 -0.000 0.000 0.194 43 K C -0.172 176.511 176.600 0.138 0.000 1.027 43 K CA 0.308 56.678 56.287 0.137 0.000 1.075 43 K CB 0.446 32.986 32.500 0.067 0.000 0.845 43 K HN 0.581 nan 8.250 nan 0.000 0.529 44 A N 0.851 123.773 122.820 0.170 0.000 2.604 44 A HA 0.532 4.852 4.320 -0.000 0.000 0.295 44 A C -0.946 176.720 177.584 0.137 0.000 1.067 44 A CA -0.784 51.365 52.037 0.187 0.000 0.683 44 A CB 1.380 20.526 19.000 0.243 0.000 1.281 44 A HN -0.061 nan 8.150 nan 0.000 0.407 45 V N -1.086 118.920 119.914 0.154 0.000 3.074 45 V HA 0.935 5.055 4.120 -0.000 0.000 0.314 45 V C -0.886 175.318 176.094 0.183 0.000 1.117 45 V CA -0.897 61.469 62.300 0.110 0.000 1.014 45 V CB 1.634 33.500 31.823 0.073 0.000 1.057 45 V HN 1.586 nan 8.190 nan 0.000 0.438 46 Y N 2.164 122.472 120.300 0.014 0.000 2.477 46 Y HA 0.796 5.345 4.550 -0.000 0.000 0.347 46 Y C -1.416 174.500 175.900 0.028 0.000 0.981 46 Y CA -1.260 56.851 58.100 0.018 0.000 1.033 46 Y CB 2.184 40.658 38.460 0.024 0.000 1.245 46 Y HN 0.886 nan 8.280 nan 0.000 0.455 47 L N 6.339 127.124 121.223 -0.730 0.000 2.294 47 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 47 L C -0.581 175.658 176.870 -1.052 0.000 1.015 47 L CA -0.272 54.204 54.840 -0.607 0.000 0.831 47 L CB 0.930 42.812 42.059 -0.294 0.000 1.217 47 L HN 0.680 nan 8.230 nan 0.000 0.420 48 S N 2.592 117.915 115.700 -0.628 0.000 2.537 48 S HA 0.499 4.968 4.470 -0.000 0.000 0.275 48 S C 1.233 175.777 174.600 -0.093 0.000 1.272 48 S CA -0.106 57.959 58.200 -0.225 0.000 1.050 48 S CB 1.457 64.882 63.200 0.375 0.000 0.961 48 S HN 0.826 nan 8.310 nan 0.000 0.496 49 G N 2.577 111.373 108.800 -0.007 0.000 2.421 49 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.216 49 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.216 49 G C 1.314 176.245 174.900 0.051 0.000 1.171 49 G CA 0.514 45.630 45.100 0.026 0.000 0.775 49 G HN 1.013 nan 8.290 nan 0.000 0.543 50 G N 0.620 109.474 108.800 0.089 0.000 2.443 50 G HA2 0.111 4.071 3.960 -0.000 0.000 0.219 50 G HA3 0.111 4.071 3.960 -0.000 0.000 0.219 50 G C 1.710 176.620 174.900 0.016 0.000 1.131 50 G CA 1.310 46.463 45.100 0.088 0.000 0.775 50 G HN 0.593 nan 8.290 nan 0.000 0.547 51 G N 0.655 109.432 108.800 -0.039 0.000 2.421 51 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.216 51 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.216 51 G C 1.762 176.505 174.900 -0.261 0.000 1.171 51 G CA 1.235 46.136 45.100 -0.332 0.000 0.775 51 G HN 0.300 nan 8.290 nan 0.000 0.543 52 V N 1.531 121.375 119.914 -0.117 0.000 2.343 52 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 52 V C 3.289 179.356 176.094 -0.045 0.000 1.051 52 V CA 2.005 64.265 62.300 -0.068 0.000 1.036 52 V CB -0.845 30.972 31.823 -0.010 0.000 0.654 52 V HN 0.488 nan 8.190 nan 0.000 0.451 53 A N 0.037 122.845 122.820 -0.019 0.000 1.855 53 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 53 A C 2.423 180.000 177.584 -0.011 0.000 1.191 53 A CA 2.086 54.127 52.037 0.007 0.000 0.613 53 A CB -0.854 18.168 19.000 0.037 0.000 0.829 53 A HN 0.540 nan 8.150 nan 0.000 0.442 54 A N -0.042 122.759 122.820 -0.032 0.000 1.855 54 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 54 A C 2.038 179.600 177.584 -0.037 0.000 1.191 54 A CA 1.664 53.693 52.037 -0.014 0.000 0.613 54 A CB -0.564 18.448 19.000 0.019 0.000 0.829 54 A HN 0.560 nan 8.150 nan 0.000 0.442 55 N N 0.056 118.689 118.700 -0.112 0.000 2.132 55 N HA -0.065 4.675 4.740 -0.000 0.000 0.187 55 N C 2.038 177.520 175.510 -0.047 0.000 1.038 55 N CA 1.714 54.709 53.050 -0.091 0.000 0.846 55 N CB -0.441 37.933 38.487 -0.188 0.000 1.012 55 N HN 0.422 nan 8.380 nan 0.000 0.429 56 S N 1.045 116.713 115.700 -0.054 0.000 2.387 56 S HA 0.097 4.567 4.470 -0.000 0.000 0.226 56 S C 2.100 176.690 174.600 -0.015 0.000 1.026 56 S CA 0.716 58.899 58.200 -0.029 0.000 0.972 56 S CB 0.035 63.218 63.200 -0.028 0.000 0.814 56 S HN 0.208 nan 8.310 nan 0.000 0.477 57 L N -0.198 121.017 121.223 -0.013 0.000 2.500 57 L HA 0.337 4.676 4.340 -0.000 0.000 0.219 57 L C 1.474 178.345 176.870 0.002 0.000 1.057 57 L CA 0.384 55.222 54.840 -0.002 0.000 0.854 57 L CB -0.259 41.804 42.059 0.006 0.000 1.078 57 L HN 0.460 nan 8.230 nan 0.000 0.480 58 G N 2.161 110.962 108.800 0.001 0.000 2.212 58 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.255 58 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.255 58 G C -0.023 174.884 174.900 0.011 0.000 1.062 58 G CA 0.497 45.600 45.100 0.005 0.000 0.815 58 G HN 0.446 nan 8.290 nan 0.000 0.497 59 I N -3.241 117.339 120.570 0.016 0.000 2.802 59 I HA 0.775 4.945 4.170 -0.000 0.000 0.298 59 I C -2.378 173.758 176.117 0.031 0.000 1.176 59 I CA -3.159 58.154 61.300 0.023 0.000 1.025 59 I CB 2.388 40.403 38.000 0.024 0.000 1.243 59 I HN -0.081 nan 8.210 nan 0.000 0.424 60 P HA 0.022 nan 4.420 nan 0.000 0.271 60 P C -0.682 176.645 177.300 0.046 0.000 1.233 60 P CA 0.098 63.223 63.100 0.042 0.000 0.789 60 P CB 0.494 32.215 31.700 0.035 0.000 0.951 61 D N 1.130 121.563 120.400 0.054 0.000 2.671 61 D HA 0.078 4.718 4.640 -0.000 0.000 0.228 61 D C -0.063 176.264 176.300 0.044 0.000 1.102 61 D CA 0.094 54.128 54.000 0.056 0.000 1.044 61 D CB -1.040 39.801 40.800 0.069 0.000 1.113 61 D HN -0.022 nan 8.370 nan 0.000 0.480 62 L N 1.201 122.450 121.223 0.043 0.000 2.984 62 L HA 0.365 4.704 4.340 -0.000 0.000 0.246 62 L C 1.581 178.476 176.870 0.043 0.000 1.268 62 L CA -0.229 54.633 54.840 0.036 0.000 1.054 62 L CB -0.157 41.922 42.059 0.032 0.000 1.393 62 L HN 0.472 nan 8.230 nan 0.000 0.532 63 G N 0.186 109.013 108.800 0.044 0.000 2.341 63 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.292 63 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.292 63 G C 1.101 176.058 174.900 0.096 0.000 1.021 63 G CA 0.940 46.073 45.100 0.054 0.000 0.905 63 G HN 0.477 nan 8.290 nan 0.000 0.508 64 I N -0.093 120.535 120.570 0.097 0.000 2.867 64 I HA 0.088 4.258 4.170 -0.000 0.000 0.265 64 I C 1.921 178.118 176.117 0.134 0.000 1.162 64 I CA 0.541 61.900 61.300 0.099 0.000 1.471 64 I CB -0.048 37.992 38.000 0.066 0.000 1.123 64 I HN 0.283 nan 8.210 nan 0.000 0.440 65 S N 1.709 117.501 115.700 0.153 0.000 2.784 65 S HA -0.050 4.420 4.470 -0.000 0.000 0.322 65 S C 0.474 175.276 174.600 0.337 0.000 1.234 65 S CA 0.230 58.551 58.200 0.202 0.000 1.064 65 S CB -0.233 63.106 63.200 0.233 0.000 0.787 65 S HN 0.467 nan 8.310 nan 0.000 0.506 66 T N 3.497 118.129 114.554 0.130 0.000 2.936 66 T HA 0.343 4.693 4.350 -0.000 0.000 0.282 66 T C 1.497 175.784 174.700 -0.688 0.000 1.003 66 T CA -0.874 61.143 62.100 -0.139 0.000 1.005 66 T CB 0.933 69.696 68.868 -0.175 0.000 1.097 66 T HN 0.643 nan 8.240 nan 0.000 0.532 67 M N 0.484 119.095 119.600 -1.649 0.000 2.144 67 M HA -0.175 4.304 4.480 -0.000 0.000 0.260 67 M C 0.860 176.762 176.300 -0.663 0.000 1.067 67 M CA 2.334 56.607 55.300 -1.712 0.000 1.095 67 M CB -0.846 31.053 32.600 -1.168 0.000 1.365 67 M HN 0.773 nan 8.290 nan 0.000 0.406 68 D N 0.210 120.345 120.400 -0.441 0.000 2.249 68 D HA -0.112 4.527 4.640 -0.000 0.000 0.205 68 D C 1.538 177.731 176.300 -0.179 0.000 0.962 68 D CA 0.917 54.756 54.000 -0.268 0.000 0.860 68 D CB -0.111 40.566 40.800 -0.204 0.000 0.955 68 D HN 0.386 nan 8.370 nan 0.000 0.505 69 D N 0.303 120.611 120.400 -0.153 0.000 2.092 69 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 69 D C 2.199 178.480 176.300 -0.031 0.000 0.994 69 D CA 0.887 54.846 54.000 -0.067 0.000 0.828 69 D CB -0.311 40.476 40.800 -0.023 0.000 0.963 69 D HN 0.096 nan 8.370 nan 0.000 0.450 70 V N 1.431 121.349 119.914 0.007 0.000 2.515 70 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 70 V C 2.680 178.860 176.094 0.142 0.000 1.058 70 V CA 0.832 63.212 62.300 0.133 0.000 1.064 70 V CB -0.389 31.612 31.823 0.297 0.000 0.675 70 V HN 0.205 nan 8.190 nan 0.000 0.461 71 L N 0.000 121.208 121.223 -0.025 0.000 2.012 71 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 71 L C 2.688 179.470 176.870 -0.145 0.000 1.073 71 L CA 2.013 56.703 54.840 -0.251 0.000 0.748 71 L CB -0.538 41.273 42.059 -0.412 0.000 0.891 71 L HN 0.404 nan 8.230 nan 0.000 0.431 72 V N -0.449 119.406 119.914 -0.099 0.000 2.343 72 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 72 V C 1.962 178.036 176.094 -0.033 0.000 1.051 72 V CA 2.404 64.663 62.300 -0.068 0.000 1.036 72 V CB -0.329 31.459 31.823 -0.058 0.000 0.654 72 V HN 0.425 nan 8.190 nan 0.000 0.451 73 D N 0.901 121.294 120.400 -0.011 0.000 2.097 73 D HA -0.054 4.586 4.640 -0.000 0.000 0.197 73 D C 2.315 178.628 176.300 0.022 0.000 0.984 73 D CA 1.912 55.916 54.000 0.006 0.000 0.826 73 D CB -0.620 40.184 40.800 0.006 0.000 0.973 73 D HN 0.595 nan 8.370 nan 0.000 0.460 74 A N 0.771 123.623 122.820 0.053 0.000 1.940 74 A HA -0.217 4.102 4.320 -0.000 0.000 0.219 74 A C 2.041 179.647 177.584 0.037 0.000 1.176 74 A CA 1.387 53.478 52.037 0.090 0.000 0.631 74 A CB -0.579 18.574 19.000 0.254 0.000 0.814 74 A HN 0.176 nan 8.150 nan 0.000 0.446 75 N N -0.558 118.133 118.700 -0.014 0.000 2.106 75 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 75 N C 1.997 177.507 175.510 -0.000 0.000 1.029 75 N CA 1.237 54.271 53.050 -0.026 0.000 0.848 75 N CB -0.201 38.249 38.487 -0.062 0.000 1.007 75 N HN 0.492 nan 8.380 nan 0.000 0.423 76 R N 0.650 121.152 120.500 0.003 0.000 2.091 76 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 76 R C 2.340 178.659 176.300 0.032 0.000 1.136 76 R CA 1.026 57.136 56.100 0.017 0.000 0.959 76 R CB -0.263 30.047 30.300 0.017 0.000 0.856 76 R HN 0.300 nan 8.270 nan 0.000 0.437 77 I N 0.414 121.004 120.570 0.034 0.000 2.163 77 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 77 I C 2.474 178.619 176.117 0.047 0.000 1.081 77 I CA 1.711 63.036 61.300 0.042 0.000 1.353 77 I CB -0.752 37.271 38.000 0.039 0.000 1.054 77 I HN 0.320 nan 8.210 nan 0.000 0.407 78 T N -1.512 113.070 114.554 0.048 0.000 2.962 78 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 78 T C 1.536 176.263 174.700 0.045 0.000 1.088 78 T CA 1.052 63.184 62.100 0.053 0.000 1.127 78 T CB -0.455 68.448 68.868 0.059 0.000 0.883 78 T HN 0.198 nan 8.240 nan 0.000 0.493 79 N N 1.832 120.555 118.700 0.037 0.000 2.396 79 N HA 0.217 4.957 4.740 -0.000 0.000 0.180 79 N C 1.850 177.389 175.510 0.047 0.000 1.028 79 N CA 1.085 54.156 53.050 0.036 0.000 0.893 79 N CB -0.365 38.139 38.487 0.027 0.000 0.967 79 N HN 0.655 nan 8.380 nan 0.000 0.440 80 A N -0.800 122.051 122.820 0.052 0.000 2.063 80 A HA 0.121 4.441 4.320 -0.000 0.000 0.211 80 A C 1.167 178.785 177.584 0.057 0.000 1.177 80 A CA 0.646 52.719 52.037 0.059 0.000 0.759 80 A CB 0.100 19.136 19.000 0.060 0.000 0.857 80 A HN 0.256 nan 8.150 nan 0.000 0.468 81 T N -0.761 113.827 114.554 0.055 0.000 2.916 81 T HA 0.365 4.715 4.350 -0.000 0.000 0.292 81 T C -0.270 174.468 174.700 0.063 0.000 1.055 81 T CA -0.402 61.733 62.100 0.059 0.000 1.009 81 T CB 0.966 69.871 68.868 0.062 0.000 1.118 81 T HN 0.341 nan 8.240 nan 0.000 0.497 82 N N 2.992 121.732 118.700 0.066 0.000 2.273 82 N HA 0.193 4.933 4.740 -0.000 0.000 0.231 82 N C 0.044 175.603 175.510 0.081 0.000 1.134 82 N CA -0.377 52.714 53.050 0.068 0.000 0.856 82 N CB 0.525 39.047 38.487 0.057 0.000 1.068 82 N HN 0.384 nan 8.380 nan 0.000 0.510 83 L N 2.225 123.502 121.223 0.091 0.000 2.397 83 L HA 0.316 4.656 4.340 -0.000 0.000 0.271 83 L C -1.894 175.053 176.870 0.129 0.000 1.148 83 L CA -1.685 53.222 54.840 0.112 0.000 0.825 83 L CB 0.529 42.660 42.059 0.119 0.000 1.117 83 L HN -0.117 nan 8.230 nan 0.000 0.456 84 P HA 0.092 nan 4.420 nan 0.000 0.271 84 P C -0.921 176.488 177.300 0.181 0.000 1.216 84 P CA -0.353 62.866 63.100 0.198 0.000 0.771 84 P CB 1.109 33.004 31.700 0.325 0.000 0.864 85 L N 4.489 125.769 121.223 0.094 0.000 2.322 85 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 85 L C -1.037 175.791 176.870 -0.070 0.000 1.014 85 L CA -0.987 53.882 54.840 0.049 0.000 0.815 85 L CB 1.327 43.416 42.059 0.051 0.000 1.247 85 L HN 0.202 nan 8.230 nan 0.000 0.421 86 L N 6.395 127.580 121.223 -0.064 0.000 2.295 86 L HA 0.776 5.115 4.340 -0.000 0.000 0.285 86 L C -1.240 175.543 176.870 -0.145 0.000 1.035 86 L CA -0.195 54.556 54.840 -0.148 0.000 0.806 86 L CB 1.718 43.751 42.059 -0.043 0.000 1.214 86 L HN 0.420 nan 8.230 nan 0.000 0.426 87 V N 3.515 123.277 119.914 -0.253 0.000 2.540 87 V HA 0.343 4.463 4.120 -0.000 0.000 0.302 87 V C -0.732 175.034 176.094 -0.547 0.000 1.035 87 V CA -0.728 61.335 62.300 -0.396 0.000 0.873 87 V CB 1.584 33.191 31.823 -0.360 0.000 0.992 87 V HN 0.841 nan 8.190 nan 0.000 0.428 88 D N 4.092 124.129 120.400 -0.606 0.000 2.338 88 D HA 0.255 4.895 4.640 -0.000 0.000 0.255 88 D C 0.738 176.794 176.300 -0.407 0.000 1.237 88 D CA -0.178 53.421 54.000 -0.668 0.000 0.883 88 D CB 0.701 41.367 40.800 -0.223 0.000 1.087 88 D HN 0.635 nan 8.370 nan 0.000 0.485 89 I N -0.413 119.894 120.570 -0.437 0.000 3.889 89 I HA 0.283 4.453 4.170 -0.000 0.000 0.332 89 I C -0.051 175.653 176.117 -0.688 0.000 1.493 89 I CA -0.677 60.371 61.300 -0.421 0.000 1.158 89 I CB -0.191 37.651 38.000 -0.264 0.000 1.117 89 I HN 0.181 nan 8.210 nan 0.000 0.411 90 D N 2.329 122.452 120.400 -0.462 0.000 3.608 90 D HA -0.311 4.329 4.640 -0.000 0.000 0.152 90 D C 1.267 177.341 176.300 -0.377 0.000 0.971 90 D CA 2.850 56.595 54.000 -0.424 0.000 1.072 90 D CB -0.930 39.507 40.800 -0.606 0.000 0.507 90 D HN 0.528 nan 8.370 nan 0.000 0.520 91 T N -2.220 112.067 114.554 -0.444 0.000 3.086 91 T HA 0.469 4.818 4.350 -0.000 0.000 0.250 91 T C 1.401 175.943 174.700 -0.264 0.000 1.074 91 T CA 1.129 63.054 62.100 -0.291 0.000 0.988 91 T CB 0.592 69.324 68.868 -0.227 0.000 0.988 91 T HN 1.249 nan 8.240 nan 0.000 0.530 92 G N 0.950 109.513 108.800 -0.394 0.000 2.176 92 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.232 92 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.232 92 G C 0.256 175.269 174.900 0.188 0.000 0.986 92 G CA -0.278 44.768 45.100 -0.090 0.000 0.643 92 G HN 0.457 nan 8.290 nan 0.000 0.522 93 W N -0.681 120.625 121.300 0.011 0.000 5.158 93 W HA 0.006 4.665 4.660 -0.000 0.000 0.393 93 W C 1.065 177.594 176.519 0.017 0.000 1.508 93 W CA 1.415 58.772 57.345 0.020 0.000 0.901 93 W CB -1.945 27.538 29.460 0.038 0.000 2.676 93 W HN 1.997 nan 8.180 nan 0.000 1.392 94 G N -1.020 107.856 108.800 0.126 0.000 2.302 94 G HA2 0.380 4.340 3.960 -0.000 0.000 0.276 94 G HA3 0.380 4.340 3.960 -0.000 0.000 0.276 94 G C 0.232 175.144 174.900 0.020 0.000 1.316 94 G CA -0.180 44.967 45.100 0.079 0.000 0.988 94 G HN 0.659 nan 8.290 nan 0.000 0.479 95 G N -0.808 107.985 108.800 -0.012 0.000 2.529 95 G HA2 0.568 4.528 3.960 -0.000 0.000 0.277 95 G HA3 0.568 4.528 3.960 -0.000 0.000 0.277 95 G C 1.633 176.477 174.900 -0.093 0.000 1.383 95 G CA 1.300 46.346 45.100 -0.089 0.000 1.050 95 G HN 1.923 nan 8.290 nan 0.000 0.526 96 A N -1.309 121.388 122.820 -0.205 0.000 1.969 96 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 96 A C 2.041 179.626 177.584 0.002 0.000 1.169 96 A CA 1.420 53.375 52.037 -0.138 0.000 0.635 96 A CB -0.428 18.457 19.000 -0.192 0.000 0.810 96 A HN 0.423 nan 8.150 nan 0.000 0.445 97 F N 0.541 120.508 119.950 0.028 0.000 2.259 97 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 97 F C 1.959 177.784 175.800 0.041 0.000 1.088 97 F CA 1.015 59.032 58.000 0.028 0.000 1.358 97 F CB -1.237 37.776 39.000 0.021 0.000 1.040 97 F HN 0.309 nan 8.300 nan 0.000 0.505 98 N N 0.409 119.231 118.700 0.203 0.000 2.207 98 N HA -0.038 4.701 4.740 -0.000 0.000 0.182 98 N C 1.849 177.464 175.510 0.176 0.000 1.020 98 N CA 0.812 53.967 53.050 0.176 0.000 0.858 98 N CB -0.286 38.301 38.487 0.167 0.000 0.991 98 N HN 0.112 nan 8.380 nan 0.000 0.427 99 I N 1.227 121.881 120.570 0.139 0.000 2.208 99 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 99 I C 2.389 178.586 176.117 0.133 0.000 1.097 99 I CA 1.019 62.396 61.300 0.128 0.000 1.363 99 I CB -0.282 37.757 38.000 0.065 0.000 1.051 99 I HN 0.196 nan 8.210 nan 0.000 0.413 100 A N 0.458 123.355 122.820 0.129 0.000 1.877 100 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 100 A C 2.444 180.086 177.584 0.096 0.000 1.186 100 A CA 1.832 53.936 52.037 0.112 0.000 0.620 100 A CB -0.668 18.411 19.000 0.131 0.000 0.822 100 A HN 0.342 nan 8.150 nan 0.000 0.443 101 R N -0.743 119.820 120.500 0.106 0.000 2.091 101 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 101 R C 2.189 178.544 176.300 0.092 0.000 1.136 101 R CA 2.126 58.270 56.100 0.072 0.000 0.959 101 R CB -0.594 29.745 30.300 0.064 0.000 0.856 101 R HN 0.567 nan 8.270 nan 0.000 0.437 102 T N 1.699 116.355 114.554 0.170 0.000 2.674 102 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 102 T C 1.867 176.748 174.700 0.302 0.000 1.039 102 T CA 1.303 63.579 62.100 0.294 0.000 1.150 102 T CB -0.160 68.956 68.868 0.414 0.000 0.864 102 T HN 0.094 nan 8.240 nan 0.000 0.427 103 I N 1.530 122.214 120.570 0.190 0.000 2.118 103 I HA -0.161 4.009 4.170 -0.000 0.000 0.241 103 I C 2.601 178.706 176.117 -0.019 0.000 1.070 103 I CA 1.566 62.931 61.300 0.109 0.000 1.327 103 I CB -1.048 36.996 38.000 0.075 0.000 1.034 103 I HN 0.237 nan 8.210 nan 0.000 0.405 104 R N 0.093 120.581 120.500 -0.020 0.000 2.096 104 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 104 R C 2.513 178.758 176.300 -0.090 0.000 1.127 104 R CA 1.575 57.626 56.100 -0.080 0.000 0.968 104 R CB -0.226 30.043 30.300 -0.052 0.000 0.861 104 R HN 0.302 nan 8.270 nan 0.000 0.440 105 S N 0.431 116.097 115.700 -0.057 0.000 2.359 105 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 105 S C 1.590 176.055 174.600 -0.225 0.000 1.035 105 S CA 1.425 59.528 58.200 -0.161 0.000 1.018 105 S CB -0.264 62.804 63.200 -0.221 0.000 0.876 105 S HN 0.212 nan 8.310 nan 0.000 0.448 106 F N 1.035 120.951 119.950 -0.057 0.000 2.325 106 F HA 0.127 4.654 4.527 -0.000 0.000 0.299 106 F C 1.937 177.692 175.800 -0.075 0.000 1.090 106 F CA 0.302 58.298 58.000 -0.006 0.000 1.392 106 F CB -0.479 38.592 39.000 0.118 0.000 1.053 106 F HN 0.132 nan 8.300 nan 0.000 0.521 107 I N 0.170 120.622 120.570 -0.198 0.000 2.127 107 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 107 I C 2.479 178.525 176.117 -0.118 0.000 1.075 107 I CA 1.565 62.651 61.300 -0.356 0.000 1.334 107 I CB -0.421 37.276 38.000 -0.506 0.000 1.040 107 I HN -0.010 nan 8.210 nan 0.000 0.405 108 K N 0.931 121.261 120.400 -0.118 0.000 2.209 108 K HA -0.146 4.173 4.320 -0.000 0.000 0.204 108 K C 1.955 178.512 176.600 -0.071 0.000 1.048 108 K CA 1.302 57.536 56.287 -0.088 0.000 0.940 108 K CB -0.087 32.352 32.500 -0.103 0.000 0.729 108 K HN 0.350 nan 8.250 nan 0.000 0.451 109 A N -0.077 122.693 122.820 -0.083 0.000 2.209 109 A HA 0.128 4.448 4.320 -0.000 0.000 0.212 109 A C 1.364 178.959 177.584 0.019 0.000 1.158 109 A CA 0.976 52.972 52.037 -0.068 0.000 0.742 109 A CB -0.466 18.441 19.000 -0.154 0.000 0.790 109 A HN 0.523 nan 8.150 nan 0.000 0.472 110 G N -1.527 107.307 108.800 0.057 0.000 2.141 110 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.242 110 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.242 110 G C 0.221 175.214 174.900 0.156 0.000 0.982 110 G CA 0.114 45.270 45.100 0.095 0.000 0.662 110 G HN 0.749 nan 8.290 nan 0.000 0.527 111 V N -0.157 119.898 119.914 0.234 0.000 2.963 111 V HA 0.528 4.647 4.120 -0.000 0.000 0.306 111 V C 1.744 178.024 176.094 0.309 0.000 1.077 111 V CA 1.195 63.657 62.300 0.269 0.000 1.124 111 V CB 1.498 33.542 31.823 0.368 0.000 0.987 111 V HN 0.610 nan 8.190 nan 0.000 0.487 112 G N 1.094 109.912 108.800 0.031 0.000 2.781 112 G HA2 0.589 4.549 3.960 -0.000 0.000 0.208 112 G HA3 0.589 4.549 3.960 -0.000 0.000 0.208 112 G C 0.172 174.738 174.900 -0.557 0.000 1.099 112 G CA 0.752 45.798 45.100 -0.090 0.000 0.776 112 G HN 1.094 nan 8.290 nan 0.000 0.532 113 A N -0.913 121.446 122.820 -0.769 0.000 2.606 113 A HA 0.757 5.077 4.320 -0.000 0.000 0.293 113 A C -1.932 175.261 177.584 -0.652 0.000 1.082 113 A CA -0.522 50.948 52.037 -0.946 0.000 0.685 113 A CB 2.012 20.275 19.000 -1.228 0.000 1.284 113 A HN 0.820 nan 8.150 nan 0.000 0.408 114 V N 1.515 121.126 119.914 -0.505 0.000 2.932 114 V HA 0.716 4.836 4.120 -0.000 0.000 0.307 114 V C -1.745 174.285 176.094 -0.106 0.000 1.147 114 V CA -0.478 61.660 62.300 -0.271 0.000 0.951 114 V CB 2.387 34.149 31.823 -0.101 0.000 1.031 114 V HN 1.595 nan 8.190 nan 0.000 0.426 115 H N 4.834 123.864 119.070 -0.067 0.000 2.529 115 H HA 0.788 5.344 4.556 -0.000 0.000 0.348 115 H C -1.553 173.755 175.328 -0.034 0.000 1.079 115 H CA -0.888 55.163 56.048 0.005 0.000 1.198 115 H CB 1.401 31.250 29.762 0.145 0.000 1.521 115 H HN 0.634 nan 8.280 nan 0.000 0.514 116 L N 2.838 124.152 121.223 0.152 0.000 2.322 116 L HA 0.490 4.830 4.340 -0.000 0.000 0.269 116 L C -0.252 176.604 176.870 -0.024 0.000 1.012 116 L CA -0.899 53.949 54.840 0.013 0.000 0.815 116 L CB 1.779 43.810 42.059 -0.047 0.000 1.295 116 L HN 0.935 nan 8.230 nan 0.000 0.438 117 E N -0.222 119.919 120.200 -0.098 0.000 2.369 117 E HA 0.217 4.567 4.350 -0.000 0.000 0.270 117 E C -1.332 175.178 176.600 -0.150 0.000 0.909 117 E CA -0.717 55.602 56.400 -0.134 0.000 0.775 117 E CB 1.743 31.362 29.700 -0.135 0.000 1.270 117 E HN 0.582 nan 8.360 nan 0.000 0.445 118 D N 0.723 121.046 120.400 -0.128 0.000 2.344 118 D HA -0.022 4.618 4.640 -0.000 0.000 0.242 118 D C -0.042 176.218 176.300 -0.066 0.000 1.159 118 D CA 0.013 53.957 54.000 -0.093 0.000 0.859 118 D CB 0.100 40.903 40.800 0.006 0.000 0.925 118 D HN 0.186 nan 8.370 nan 0.000 0.510 119 Q N 0.210 119.959 119.800 -0.085 0.000 2.317 119 Q HA 0.263 4.602 4.340 -0.000 0.000 0.229 119 Q C 0.120 176.080 176.000 -0.067 0.000 0.984 119 Q CA -0.787 54.975 55.803 -0.068 0.000 0.911 119 Q CB 2.106 30.799 28.738 -0.074 0.000 1.217 119 Q HN 0.057 nan 8.270 nan 0.000 0.501 120 V N 1.578 121.463 119.914 -0.049 0.000 2.763 120 V HA 0.029 4.149 4.120 -0.000 0.000 0.306 120 V C 1.273 177.329 176.094 -0.062 0.000 1.059 120 V CA 0.921 63.188 62.300 -0.054 0.000 1.138 120 V CB 0.725 32.520 31.823 -0.048 0.000 0.940 120 V HN 0.968 nan 8.190 nan 0.000 0.489 121 G N 3.632 112.391 108.800 -0.067 0.000 2.961 121 G HA2 0.067 4.027 3.960 -0.000 0.000 0.150 121 G HA3 0.067 4.027 3.960 -0.000 0.000 0.150 121 G C 0.257 175.129 174.900 -0.046 0.000 1.864 121 G CA -0.124 44.939 45.100 -0.061 0.000 0.992 121 G HN 0.662 nan 8.290 nan 0.000 0.458 122 Q N -0.878 118.899 119.800 -0.038 0.000 2.308 122 Q HA 0.606 4.945 4.340 -0.000 0.000 0.207 122 Q C -0.335 175.613 176.000 -0.085 0.000 1.035 122 Q CA 0.012 55.796 55.803 -0.031 0.000 1.008 122 Q CB 1.158 29.891 28.738 -0.010 0.000 1.168 122 Q HN 0.422 nan 8.270 nan 0.000 0.565 123 K N -0.711 119.634 120.400 -0.092 0.000 2.670 123 K HA 0.203 4.523 4.320 -0.000 0.000 0.289 123 K C -1.499 175.062 176.600 -0.065 0.000 1.045 123 K CA -0.873 55.315 56.287 -0.165 0.000 0.834 123 K CB 1.275 33.494 32.500 -0.468 0.000 1.531 123 K HN 0.536 nan 8.250 nan 0.000 0.376 124 R N 0.952 121.423 120.500 -0.048 0.000 2.652 124 R HA -0.200 4.140 4.340 -0.000 0.000 0.266 124 R C 1.085 177.421 176.300 0.060 0.000 0.866 124 R CA 0.932 57.046 56.100 0.023 0.000 1.107 124 R CB -0.203 30.126 30.300 0.049 0.000 0.884 124 R HN 0.779 nan 8.270 nan 0.000 0.421 125 C N 3.670 122.995 119.300 0.041 0.000 2.396 125 C HA -0.135 4.325 4.460 -0.000 0.000 0.279 125 C C 1.881 176.905 174.990 0.056 0.000 1.229 125 C CA 1.537 60.581 59.018 0.044 0.000 1.801 125 C CB -1.319 26.440 27.740 0.030 0.000 2.050 125 C HN 0.910 nan 8.230 nan 0.000 0.491 126 G N -1.262 107.576 108.800 0.062 0.000 3.434 126 G HA2 0.184 4.143 3.960 -0.000 0.000 0.258 126 G HA3 0.184 4.143 3.960 -0.000 0.000 0.258 126 G C 0.362 175.308 174.900 0.077 0.000 1.128 126 G CA -0.133 45.000 45.100 0.056 0.000 0.792 126 G HN 0.864 nan 8.290 nan 0.000 0.539 127 H N 0.905 119.977 119.070 0.004 0.000 2.972 127 H HA 0.153 4.709 4.556 -0.000 0.000 0.343 127 H C 0.105 175.435 175.328 0.003 0.000 1.054 127 H CA -0.001 56.048 56.048 0.002 0.000 1.412 127 H CB 0.807 30.570 29.762 0.001 0.000 1.385 127 H HN 0.052 nan 8.280 nan 0.000 0.600 128 R N 5.129 125.301 120.500 -0.547 0.000 2.438 128 R HA 0.169 4.508 4.340 -0.000 0.000 0.287 128 R C -2.053 173.880 176.300 -0.612 0.000 1.077 128 R CA -1.453 54.379 56.100 -0.448 0.000 1.034 128 R CB 0.569 30.694 30.300 -0.292 0.000 0.993 128 R HN 0.559 nan 8.270 nan 0.000 0.459 129 P HA 0.199 nan 4.420 nan 0.000 0.269 129 P C -0.685 176.563 177.300 -0.087 0.000 1.215 129 P CA -0.137 62.896 63.100 -0.111 0.000 0.780 129 P CB 1.120 32.793 31.700 -0.045 0.000 0.898 130 G N 0.722 109.513 108.800 -0.014 0.000 2.405 130 G HA2 0.148 4.107 3.960 -0.000 0.000 0.303 130 G HA3 0.148 4.107 3.960 -0.000 0.000 0.303 130 G C -1.471 173.441 174.900 0.021 0.000 1.644 130 G CA -0.853 44.245 45.100 -0.003 0.000 0.899 130 G HN 0.354 nan 8.290 nan 0.000 0.667 131 K N 1.331 121.734 120.400 0.006 0.000 2.315 131 K HA 0.294 4.613 4.320 -0.000 0.000 0.291 131 K C -0.227 176.374 176.600 0.001 0.000 1.074 131 K CA -0.036 56.250 56.287 -0.002 0.000 0.936 131 K CB 1.229 33.720 32.500 -0.015 0.000 1.049 131 K HN 0.626 nan 8.250 nan 0.000 0.471 132 E N 3.670 123.873 120.200 0.005 0.000 2.278 132 E HA 0.165 4.514 4.350 -0.000 0.000 0.272 132 E C -0.962 175.635 176.600 -0.005 0.000 0.890 132 E CA -0.713 55.691 56.400 0.008 0.000 0.770 132 E CB 1.178 30.896 29.700 0.030 0.000 1.212 132 E HN 0.505 nan 8.360 nan 0.000 0.415 133 C N 2.464 121.761 119.300 -0.005 0.000 2.470 133 C HA 0.589 5.048 4.460 -0.000 0.000 0.350 133 C C 0.395 175.381 174.990 -0.006 0.000 1.341 133 C CA -0.552 58.463 59.018 -0.005 0.000 2.440 133 C CB 0.537 28.283 27.740 0.009 0.000 2.295 133 C HN 0.579 nan 8.230 nan 0.000 0.645 134 V N -0.703 119.209 119.914 -0.003 0.000 2.994 134 V HA 0.655 4.775 4.120 -0.000 0.000 0.318 134 V C -2.764 173.342 176.094 0.019 0.000 1.085 134 V CA -2.171 60.126 62.300 -0.005 0.000 0.998 134 V CB 0.582 32.391 31.823 -0.024 0.000 1.063 134 V HN 0.760 nan 8.190 nan 0.000 0.447 135 P HA 0.243 nan 4.420 nan 0.000 0.267 135 P C 0.863 178.202 177.300 0.065 0.000 1.200 135 P CA 0.562 63.681 63.100 0.030 0.000 0.772 135 P CB 0.735 32.443 31.700 0.014 0.000 0.855 136 A N 3.497 126.374 122.820 0.094 0.000 1.915 136 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 136 A C 2.307 179.988 177.584 0.162 0.000 1.198 136 A CA 2.469 54.618 52.037 0.188 0.000 0.647 136 A CB -1.877 17.183 19.000 0.101 0.000 0.825 136 A HN 0.661 nan 8.150 nan 0.000 0.456 137 G N -0.944 107.903 108.800 0.078 0.000 2.443 137 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 137 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 137 G C 1.414 176.328 174.900 0.022 0.000 1.131 137 G CA 1.337 46.466 45.100 0.048 0.000 0.775 137 G HN 0.599 nan 8.290 nan 0.000 0.547 138 E N 0.285 120.493 120.200 0.013 0.000 2.072 138 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 138 E C 2.267 178.840 176.600 -0.045 0.000 0.985 138 E CA 1.054 57.443 56.400 -0.018 0.000 0.801 138 E CB -0.337 29.350 29.700 -0.021 0.000 0.750 138 E HN 0.306 nan 8.360 nan 0.000 0.452 139 M N -0.557 119.013 119.600 -0.050 0.000 2.394 139 M HA 0.025 4.505 4.480 -0.000 0.000 0.264 139 M C 1.556 177.737 176.300 -0.198 0.000 1.073 139 M CA 0.895 56.087 55.300 -0.179 0.000 1.111 139 M CB 0.018 32.428 32.600 -0.316 0.000 1.401 139 M HN 0.068 nan 8.290 nan 0.000 0.448 140 V N 0.393 120.282 119.914 -0.042 0.000 2.427 140 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 140 V C 1.855 177.935 176.094 -0.023 0.000 1.051 140 V CA 1.898 64.200 62.300 0.003 0.000 1.048 140 V CB -0.891 30.979 31.823 0.078 0.000 0.666 140 V HN 0.378 nan 8.190 nan 0.000 0.456 141 D N -0.004 120.379 120.400 -0.028 0.000 2.104 141 D HA -0.155 4.484 4.640 -0.000 0.000 0.194 141 D C 2.418 178.691 176.300 -0.044 0.000 0.994 141 D CA 1.274 55.255 54.000 -0.032 0.000 0.830 141 D CB -0.232 40.545 40.800 -0.038 0.000 0.959 141 D HN 0.337 nan 8.370 nan 0.000 0.452 142 R N 0.061 120.519 120.500 -0.070 0.000 2.083 142 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 142 R C 2.566 178.833 176.300 -0.055 0.000 1.137 142 R CA 0.882 56.938 56.100 -0.072 0.000 0.951 142 R CB -0.334 29.902 30.300 -0.107 0.000 0.851 142 R HN 0.246 nan 8.270 nan 0.000 0.434 143 I N 0.899 121.423 120.570 -0.077 0.000 2.226 143 I HA -0.306 3.863 4.170 -0.000 0.000 0.245 143 I C 2.289 178.406 176.117 -0.000 0.000 1.100 143 I CA 1.396 62.670 61.300 -0.044 0.000 1.374 143 I CB -0.286 37.675 38.000 -0.063 0.000 1.057 143 I HN 0.156 nan 8.210 nan 0.000 0.413 144 K N 0.886 121.287 120.400 0.000 0.000 2.063 144 K HA -0.185 4.134 4.320 -0.000 0.000 0.208 144 K C 2.283 178.898 176.600 0.026 0.000 1.048 144 K CA 1.606 57.904 56.287 0.018 0.000 0.928 144 K CB -0.283 32.226 32.500 0.015 0.000 0.713 144 K HN 0.331 nan 8.250 nan 0.000 0.442 145 A N 1.609 124.439 122.820 0.017 0.000 1.883 145 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 145 A C 2.404 180.017 177.584 0.050 0.000 1.186 145 A CA 2.025 54.082 52.037 0.033 0.000 0.624 145 A CB -0.710 18.302 19.000 0.019 0.000 0.822 145 A HN 0.354 nan 8.150 nan 0.000 0.444 146 A N -0.518 122.330 122.820 0.046 0.000 1.865 146 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 146 A C 2.240 179.872 177.584 0.080 0.000 1.191 146 A CA 1.994 54.072 52.037 0.069 0.000 0.623 146 A CB -1.140 17.901 19.000 0.068 0.000 0.826 146 A HN 0.476 nan 8.150 nan 0.000 0.444 147 V N 0.581 120.537 119.914 0.070 0.000 2.332 147 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 147 V C 2.318 178.451 176.094 0.064 0.000 1.055 147 V CA 2.614 64.959 62.300 0.075 0.000 1.038 147 V CB -0.936 30.925 31.823 0.063 0.000 0.651 147 V HN 0.789 nan 8.190 nan 0.000 0.450 148 D N 0.246 120.679 120.400 0.055 0.000 2.117 148 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 148 D C 2.054 178.382 176.300 0.045 0.000 0.982 148 D CA 1.298 55.327 54.000 0.049 0.000 0.828 148 D CB -0.164 40.665 40.800 0.049 0.000 0.967 148 D HN 0.372 nan 8.370 nan 0.000 0.464 149 A N 0.088 122.937 122.820 0.049 0.000 2.067 149 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 149 A C 1.515 179.106 177.584 0.013 0.000 1.158 149 A CA 0.208 52.267 52.037 0.036 0.000 0.661 149 A CB -0.447 18.582 19.000 0.049 0.000 0.801 149 A HN 0.155 nan 8.150 nan 0.000 0.452 150 R N 1.218 121.735 120.500 0.028 0.000 2.421 150 R HA 0.079 4.418 4.340 -0.000 0.000 0.305 150 R C 0.856 177.161 176.300 0.008 0.000 1.039 150 R CA 0.962 57.072 56.100 0.016 0.000 1.003 150 R CB 0.393 30.751 30.300 0.096 0.000 0.959 150 R HN 0.460 nan 8.270 nan 0.000 0.427 151 T N -0.653 113.883 114.554 -0.030 0.000 3.037 151 T HA 0.016 4.365 4.350 -0.000 0.000 0.251 151 T C 0.206 174.910 174.700 0.007 0.000 1.079 151 T CA -0.031 62.059 62.100 -0.016 0.000 1.067 151 T CB 0.276 69.121 68.868 -0.038 0.000 0.948 151 T HN 0.471 nan 8.240 nan 0.000 0.496 152 D N 0.591 121.007 120.400 0.026 0.000 2.575 152 D HA 0.246 4.886 4.640 -0.000 0.000 0.250 152 D C 0.603 176.975 176.300 0.121 0.000 1.279 152 D CA -0.525 53.513 54.000 0.065 0.000 0.925 152 D CB 1.708 42.546 40.800 0.063 0.000 1.261 152 D HN 0.101 nan 8.370 nan 0.000 0.567 153 E N 0.974 121.236 120.200 0.103 0.000 2.209 153 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 153 E C 1.597 178.280 176.600 0.138 0.000 0.993 153 E CA 1.601 58.070 56.400 0.115 0.000 0.819 153 E CB 0.139 29.889 29.700 0.083 0.000 0.745 153 E HN 0.683 nan 8.360 nan 0.000 0.477 154 T N -0.791 113.847 114.554 0.141 0.000 2.962 154 T HA -0.177 4.172 4.350 -0.000 0.000 0.270 154 T C 0.628 175.439 174.700 0.185 0.000 1.088 154 T CA 0.042 62.229 62.100 0.145 0.000 1.127 154 T CB -0.411 68.534 68.868 0.128 0.000 0.883 154 T HN 0.031 nan 8.240 nan 0.000 0.493 155 F N 2.959 122.946 119.950 0.062 0.000 2.578 155 F HA 0.381 4.908 4.527 -0.000 0.000 0.381 155 F C -0.137 175.693 175.800 0.050 0.000 1.069 155 F CA -0.849 57.182 58.000 0.051 0.000 1.231 155 F CB 0.530 39.557 39.000 0.044 0.000 1.086 155 F HN -0.108 nan 8.300 nan 0.000 0.564 156 V N 8.551 128.205 119.914 -0.432 0.000 2.385 156 V HA 0.200 4.320 4.120 -0.000 0.000 0.269 156 V C 0.276 176.188 176.094 -0.304 0.000 1.043 156 V CA -0.529 61.621 62.300 -0.251 0.000 0.906 156 V CB 0.782 32.498 31.823 -0.179 0.000 0.995 156 V HN 0.499 nan 8.190 nan 0.000 0.467 157 I N 6.259 126.792 120.570 -0.063 0.000 2.307 157 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 157 I C 0.018 176.153 176.117 0.030 0.000 1.021 157 I CA 0.067 61.368 61.300 0.002 0.000 1.224 157 I CB 1.090 39.143 38.000 0.089 0.000 1.376 157 I HN 0.600 nan 8.210 nan 0.000 0.470 158 M N 6.691 126.316 119.600 0.041 0.000 2.227 158 M HA 0.726 5.206 4.480 -0.000 0.000 0.335 158 M C -0.970 175.402 176.300 0.119 0.000 1.053 158 M CA -0.423 54.938 55.300 0.102 0.000 0.973 158 M CB 1.509 34.190 32.600 0.134 0.000 1.623 158 M HN 0.628 nan 8.290 nan 0.000 0.434 159 A N 5.407 128.295 122.820 0.112 0.000 2.290 159 A HA 0.623 4.943 4.320 -0.000 0.000 0.310 159 A C -0.720 176.915 177.584 0.085 0.000 1.202 159 A CA -0.751 51.323 52.037 0.062 0.000 0.837 159 A CB 0.710 19.719 19.000 0.015 0.000 1.139 159 A HN 0.966 nan 8.150 nan 0.000 0.509 160 R N 1.514 121.992 120.500 -0.036 0.000 2.514 160 R HA 0.600 4.940 4.340 -0.000 0.000 0.301 160 R C -0.890 175.307 176.300 -0.172 0.000 0.962 160 R CA -0.009 55.949 56.100 -0.237 0.000 0.882 160 R CB 1.434 31.375 30.300 -0.598 0.000 1.143 160 R HN 0.728 nan 8.270 nan 0.000 0.452 161 T N 0.662 115.119 114.554 -0.160 0.000 2.861 161 T HA 0.191 4.540 4.350 -0.000 0.000 0.287 161 T C -0.268 174.346 174.700 -0.143 0.000 1.003 161 T CA -0.710 61.359 62.100 -0.051 0.000 0.977 161 T CB 1.587 70.539 68.868 0.140 0.000 0.996 161 T HN 0.661 nan 8.240 nan 0.000 0.448 162 D N 2.646 122.982 120.400 -0.107 0.000 2.363 162 D HA 0.270 4.909 4.640 -0.000 0.000 0.214 162 D C 1.772 178.038 176.300 -0.057 0.000 1.093 162 D CA 0.238 54.174 54.000 -0.107 0.000 0.837 162 D CB 0.508 41.250 40.800 -0.097 0.000 0.948 162 D HN 0.719 nan 8.370 nan 0.000 0.507 163 A N 0.889 123.694 122.820 -0.025 0.000 1.930 163 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 163 A C 2.352 179.927 177.584 -0.015 0.000 1.175 163 A CA 1.662 53.695 52.037 -0.007 0.000 0.627 163 A CB -0.479 18.530 19.000 0.015 0.000 0.815 163 A HN 0.242 nan 8.150 nan 0.000 0.443 164 A N 0.255 123.063 122.820 -0.020 0.000 1.909 164 A HA -0.131 4.189 4.320 -0.000 0.000 0.221 164 A C 2.554 180.118 177.584 -0.033 0.000 1.223 164 A CA 3.118 55.139 52.037 -0.028 0.000 0.658 164 A CB -1.369 17.587 19.000 -0.073 0.000 0.831 164 A HN 1.338 nan 8.150 nan 0.000 0.462 165 A N -1.174 121.620 122.820 -0.043 0.000 1.917 165 A HA 0.085 4.405 4.320 -0.000 0.000 0.219 165 A C 2.399 179.971 177.584 -0.021 0.000 1.182 165 A CA 2.800 54.817 52.037 -0.034 0.000 0.633 165 A CB -0.800 18.178 19.000 -0.037 0.000 0.819 165 A HN 1.377 nan 8.150 nan 0.000 0.448 166 A N -1.257 121.552 122.820 -0.017 0.000 2.085 166 A HA 0.233 4.553 4.320 -0.000 0.000 0.208 166 A C 1.437 179.016 177.584 -0.009 0.000 1.191 166 A CA 0.820 52.850 52.037 -0.011 0.000 0.799 166 A CB 0.136 19.130 19.000 -0.009 0.000 0.877 166 A HN 0.555 nan 8.150 nan 0.000 0.473 167 E N -0.568 119.626 120.200 -0.010 0.000 2.583 167 E HA 0.427 4.777 4.350 -0.000 0.000 0.213 167 E C 0.568 177.163 176.600 -0.009 0.000 0.989 167 E CA 0.022 56.417 56.400 -0.009 0.000 0.991 167 E CB 0.564 30.259 29.700 -0.009 0.000 1.040 167 E HN 0.631 nan 8.360 nan 0.000 0.481 168 G N 1.841 110.636 108.800 -0.009 0.000 2.731 168 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.686 168 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.686 168 G C 0.359 175.261 174.900 0.003 0.000 1.395 168 G CA -0.230 44.866 45.100 -0.006 0.000 0.870 168 G HN 0.181 nan 8.290 nan 0.000 0.591 169 I N 0.397 120.974 120.570 0.012 0.000 2.248 169 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 169 I C 2.129 178.272 176.117 0.042 0.000 1.107 169 I CA 2.901 64.230 61.300 0.049 0.000 1.373 169 I CB -0.070 37.958 38.000 0.046 0.000 1.055 169 I HN 0.601 nan 8.210 nan 0.000 0.418 170 D N 0.740 121.139 120.400 -0.003 0.000 2.117 170 D HA -0.106 4.533 4.640 -0.000 0.000 0.198 170 D C 2.299 178.562 176.300 -0.061 0.000 0.982 170 D CA 1.495 55.471 54.000 -0.040 0.000 0.828 170 D CB -0.477 40.301 40.800 -0.037 0.000 0.967 170 D HN 0.491 nan 8.370 nan 0.000 0.464 171 A N 1.281 124.076 122.820 -0.042 0.000 1.892 171 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 171 A C 2.333 179.876 177.584 -0.069 0.000 1.188 171 A CA 2.579 54.585 52.037 -0.052 0.000 0.631 171 A CB -0.833 18.148 19.000 -0.032 0.000 0.822 171 A HN 0.248 nan 8.150 nan 0.000 0.447 172 A N -0.289 122.518 122.820 -0.020 0.000 1.902 172 A HA -0.080 4.239 4.320 -0.000 0.000 0.217 172 A C 2.106 179.650 177.584 -0.066 0.000 1.181 172 A CA 1.537 53.590 52.037 0.027 0.000 0.623 172 A CB -0.632 18.464 19.000 0.160 0.000 0.818 172 A HN 0.503 nan 8.150 nan 0.000 0.443 173 I N -0.696 119.759 120.570 -0.193 0.000 2.208 173 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 173 I C 2.531 178.427 176.117 -0.368 0.000 1.097 173 I CA 1.817 62.807 61.300 -0.516 0.000 1.363 173 I CB -0.275 37.470 38.000 -0.426 0.000 1.051 173 I HN 0.346 nan 8.210 nan 0.000 0.413 174 E N 1.094 121.146 120.200 -0.246 0.000 2.038 174 E HA -0.221 4.128 4.350 -0.000 0.000 0.195 174 E C 2.266 178.699 176.600 -0.278 0.000 1.000 174 E CA 1.600 57.873 56.400 -0.210 0.000 0.803 174 E CB -0.055 29.558 29.700 -0.145 0.000 0.750 174 E HN 0.248 nan 8.360 nan 0.000 0.448 175 R N -0.132 120.163 120.500 -0.342 0.000 2.094 175 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 175 R C 2.435 178.093 176.300 -1.070 0.000 1.137 175 R CA 1.481 57.193 56.100 -0.647 0.000 0.943 175 R CB -0.697 29.256 30.300 -0.577 0.000 0.850 175 R HN 0.238 nan 8.270 nan 0.000 0.433 176 A N 1.192 123.580 122.820 -0.721 0.000 1.927 176 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 176 A C 2.195 179.625 177.584 -0.257 0.000 1.185 176 A CA 1.753 53.536 52.037 -0.422 0.000 0.639 176 A CB -0.662 18.219 19.000 -0.199 0.000 0.820 176 A HN 0.261 nan 8.150 nan 0.000 0.451 177 I N -0.423 119.992 120.570 -0.259 0.000 2.394 177 I HA -0.193 3.976 4.170 -0.000 0.000 0.251 177 I C 2.785 178.852 176.117 -0.084 0.000 1.136 177 I CA 0.989 62.202 61.300 -0.145 0.000 1.425 177 I CB -0.233 37.681 38.000 -0.143 0.000 1.079 177 I HN 0.315 nan 8.210 nan 0.000 0.425 178 A N 0.006 122.751 122.820 -0.126 0.000 2.014 178 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 178 A C 2.063 179.741 177.584 0.157 0.000 1.163 178 A CA 1.181 53.212 52.037 -0.010 0.000 0.652 178 A CB -0.612 18.375 19.000 -0.022 0.000 0.808 178 A HN 0.362 nan 8.150 nan 0.000 0.449 179 Y N -0.484 119.816 120.300 -0.001 0.000 2.220 179 Y HA -0.065 4.485 4.550 -0.000 0.000 0.291 179 Y C 2.600 178.512 175.900 0.019 0.000 1.129 179 Y CA 0.396 58.503 58.100 0.012 0.000 1.161 179 Y CB -1.203 37.269 38.460 0.021 0.000 0.997 179 Y HN 0.093 nan 8.280 nan 0.000 0.522 180 V N 0.169 120.183 119.914 0.167 0.000 2.407 180 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 180 V C 2.372 178.512 176.094 0.076 0.000 1.055 180 V CA 1.723 64.083 62.300 0.100 0.000 1.049 180 V CB -0.403 31.456 31.823 0.059 0.000 0.662 180 V HN 0.269 nan 8.190 nan 0.000 0.455 181 E N 0.645 120.884 120.200 0.065 0.000 2.065 181 E HA -0.270 4.080 4.350 -0.000 0.000 0.201 181 E C 2.321 178.957 176.600 0.061 0.000 1.016 181 E CA 1.866 58.297 56.400 0.052 0.000 0.818 181 E CB -0.606 29.120 29.700 0.044 0.000 0.749 181 E HN 0.576 nan 8.360 nan 0.000 0.453 182 A N -0.615 122.255 122.820 0.083 0.000 2.178 182 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 182 A C 1.755 179.375 177.584 0.060 0.000 1.157 182 A CA 1.845 53.924 52.037 0.069 0.000 0.689 182 A CB -0.204 18.841 19.000 0.075 0.000 0.787 182 A HN 0.395 nan 8.150 nan 0.000 0.465 183 G N -2.910 105.931 108.800 0.068 0.000 2.205 183 G HA2 0.213 4.173 3.960 -0.000 0.000 0.180 183 G HA3 0.213 4.173 3.960 -0.000 0.000 0.180 183 G C 0.379 175.323 174.900 0.073 0.000 1.004 183 G CA 0.049 45.188 45.100 0.065 0.000 0.670 183 G HN 1.506 nan 8.290 nan 0.000 0.496 184 A N 0.705 123.575 122.820 0.083 0.000 2.540 184 A HA 0.473 4.792 4.320 -0.000 0.000 0.239 184 A C 1.206 178.845 177.584 0.091 0.000 1.061 184 A CA 1.075 53.165 52.037 0.089 0.000 0.758 184 A CB 0.226 19.293 19.000 0.112 0.000 0.991 184 A HN 0.283 nan 8.150 nan 0.000 0.502 185 D N 1.501 121.952 120.400 0.086 0.000 2.213 185 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 185 D C 0.407 176.765 176.300 0.096 0.000 0.961 185 D CA 1.232 55.283 54.000 0.084 0.000 0.853 185 D CB 0.121 40.968 40.800 0.078 0.000 0.967 185 D HN 0.644 nan 8.370 nan 0.000 0.496 186 M N 0.208 119.874 119.600 0.110 0.000 2.578 186 M HA 0.348 4.828 4.480 -0.000 0.000 0.276 186 M C -1.596 174.796 176.300 0.153 0.000 1.245 186 M CA -0.740 54.635 55.300 0.126 0.000 0.871 186 M CB 3.352 36.031 32.600 0.132 0.000 1.722 186 M HN -0.320 nan 8.290 nan 0.000 0.473 187 I N 1.569 122.244 120.570 0.175 0.000 2.608 187 I HA 0.454 4.624 4.170 -0.000 0.000 0.295 187 I C -1.379 174.885 176.117 0.244 0.000 1.049 187 I CA -0.414 61.023 61.300 0.228 0.000 1.063 187 I CB 1.869 40.039 38.000 0.283 0.000 1.248 187 I HN 0.693 nan 8.210 nan 0.000 0.424 188 F N 7.926 127.879 119.950 0.005 0.000 2.532 188 F HA 0.498 5.025 4.527 -0.000 0.000 0.365 188 F C -2.549 173.169 175.800 -0.137 0.000 1.112 188 F CA -2.170 55.769 58.000 -0.102 0.000 1.082 188 F CB 1.898 40.776 39.000 -0.204 0.000 1.319 188 F HN 0.180 nan 8.300 nan 0.000 0.457 189 P HA 0.136 nan 4.420 nan 0.000 0.291 189 P C -0.664 176.511 177.300 -0.207 0.000 1.340 189 P CA -0.053 62.878 63.100 -0.281 0.000 0.799 189 P CB 1.063 32.180 31.700 -0.971 0.000 0.917 190 E N 3.094 123.131 120.200 -0.271 0.000 2.373 190 E HA 0.293 4.643 4.350 -0.000 0.000 0.267 190 E C 0.421 176.910 176.600 -0.184 0.000 1.032 190 E CA 0.121 56.395 56.400 -0.209 0.000 0.889 190 E CB 0.425 29.959 29.700 -0.277 0.000 0.984 190 E HN 0.578 nan 8.360 nan 0.000 0.425 191 A N 4.285 127.034 122.820 -0.119 0.000 2.136 191 A HA -0.190 4.130 4.320 -0.000 0.000 0.274 191 A C -0.017 177.454 177.584 -0.188 0.000 1.388 191 A CA 0.575 52.544 52.037 -0.113 0.000 0.741 191 A CB -1.192 17.765 19.000 -0.073 0.000 1.173 191 A HN 0.327 nan 8.150 nan 0.000 0.329 192 M N 1.289 120.715 119.600 -0.291 0.000 2.233 192 M HA 0.321 4.801 4.480 -0.000 0.000 0.355 192 M C 1.245 177.444 176.300 -0.170 0.000 1.191 192 M CA -0.197 54.856 55.300 -0.411 0.000 1.101 192 M CB 1.380 33.332 32.600 -1.080 0.000 1.592 192 M HN 0.585 nan 8.290 nan 0.000 0.461 193 K N 0.202 120.560 120.400 -0.070 0.000 2.276 193 K HA 0.098 4.417 4.320 -0.000 0.000 0.198 193 K C 0.838 177.579 176.600 0.236 0.000 1.052 193 K CA 0.329 56.663 56.287 0.077 0.000 0.984 193 K CB -0.116 32.413 32.500 0.048 0.000 0.836 193 K HN 0.707 nan 8.250 nan 0.000 0.490 194 T N -2.224 112.447 114.554 0.195 0.000 2.924 194 T HA 0.345 4.695 4.350 -0.000 0.000 0.291 194 T C 0.742 175.697 174.700 0.425 0.000 1.045 194 T CA -0.964 61.328 62.100 0.321 0.000 1.015 194 T CB 1.363 70.328 68.868 0.161 0.000 1.103 194 T HN -0.013 nan 8.240 nan 0.000 0.496 195 L N 0.998 122.562 121.223 0.568 0.000 2.129 195 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 195 L C 1.988 179.035 176.870 0.294 0.000 1.087 195 L CA 1.902 57.044 54.840 0.502 0.000 0.757 195 L CB -0.548 41.715 42.059 0.340 0.000 0.896 195 L HN 0.780 nan 8.230 nan 0.000 0.434 196 D N -0.886 119.632 120.400 0.197 0.000 2.123 196 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 196 D C 1.777 178.141 176.300 0.108 0.000 0.976 196 D CA 1.015 55.092 54.000 0.129 0.000 0.831 196 D CB -0.089 40.764 40.800 0.088 0.000 0.974 196 D HN 0.321 nan 8.370 nan 0.000 0.469 197 D N -0.147 120.289 120.400 0.061 0.000 2.126 197 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 197 D C 1.977 178.257 176.300 -0.033 0.000 1.001 197 D CA 1.120 55.099 54.000 -0.036 0.000 0.841 197 D CB -0.589 40.095 40.800 -0.194 0.000 0.949 197 D HN 0.356 nan 8.370 nan 0.000 0.446 198 Y N 0.696 120.993 120.300 -0.004 0.000 2.145 198 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 198 Y C 2.737 178.684 175.900 0.079 0.000 1.145 198 Y CA 1.179 59.270 58.100 -0.014 0.000 1.148 198 Y CB -0.415 37.989 38.460 -0.092 0.000 0.981 198 Y HN -0.143 nan 8.280 nan 0.000 0.507 199 R N 0.336 120.973 120.500 0.228 0.000 2.083 199 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 199 R C 2.404 178.784 176.300 0.133 0.000 1.137 199 R CA 1.740 57.933 56.100 0.154 0.000 0.951 199 R CB -0.262 30.108 30.300 0.117 0.000 0.851 199 R HN 0.193 nan 8.270 nan 0.000 0.434 200 R N -1.359 119.218 120.500 0.128 0.000 2.090 200 R HA -0.075 4.265 4.340 -0.000 0.000 0.228 200 R C 2.007 178.361 176.300 0.090 0.000 1.110 200 R CA 1.324 57.475 56.100 0.086 0.000 0.973 200 R CB -0.254 30.082 30.300 0.059 0.000 0.869 200 R HN 0.204 nan 8.270 nan 0.000 0.440 201 F N 1.506 121.452 119.950 -0.006 0.000 2.069 201 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 201 F C 2.430 178.236 175.800 0.009 0.000 1.113 201 F CA 1.623 59.614 58.000 -0.014 0.000 1.214 201 F CB -0.003 38.978 39.000 -0.031 0.000 0.978 201 F HN -0.157 nan 8.300 nan 0.000 0.474 202 K N 0.622 121.177 120.400 0.259 0.000 2.097 202 K HA -0.241 4.079 4.320 -0.000 0.000 0.206 202 K C 2.044 178.684 176.600 0.067 0.000 1.049 202 K CA 1.771 58.154 56.287 0.159 0.000 0.933 202 K CB -0.385 32.201 32.500 0.142 0.000 0.717 202 K HN 0.461 nan 8.250 nan 0.000 0.442 203 E N 0.099 120.328 120.200 0.048 0.000 2.077 203 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 203 E C 1.715 178.300 176.600 -0.026 0.000 0.989 203 E CA 1.480 57.888 56.400 0.012 0.000 0.800 203 E CB -0.135 29.573 29.700 0.015 0.000 0.746 203 E HN 0.231 nan 8.360 nan 0.000 0.452 204 A N 0.694 123.471 122.820 -0.071 0.000 1.872 204 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 204 A C 2.464 179.972 177.584 -0.127 0.000 1.187 204 A CA 1.703 53.663 52.037 -0.128 0.000 0.614 204 A CB -0.800 18.064 19.000 -0.227 0.000 0.826 204 A HN 0.437 nan 8.150 nan 0.000 0.442 205 V N -4.001 115.832 119.914 -0.135 0.000 3.235 205 V HA 0.102 4.221 4.120 -0.000 0.000 0.259 205 V C 0.947 177.028 176.094 -0.020 0.000 1.133 205 V CA 1.293 63.537 62.300 -0.094 0.000 1.128 205 V CB -0.721 31.046 31.823 -0.094 0.000 0.757 205 V HN 0.580 nan 8.190 nan 0.000 0.469 206 K N -0.277 120.123 120.400 -0.001 0.000 3.426 206 K HA -0.174 4.146 4.320 -0.000 0.000 0.315 206 K C 0.370 176.989 176.600 0.031 0.000 1.293 206 K CA 1.080 57.375 56.287 0.014 0.000 0.955 206 K CB -2.554 29.948 32.500 0.002 0.000 1.238 206 K HN 0.933 nan 8.250 nan 0.000 0.441 207 V N -2.764 117.179 119.914 0.048 0.000 2.994 207 V HA 0.632 4.751 4.120 -0.000 0.000 0.318 207 V C -2.478 173.660 176.094 0.073 0.000 1.085 207 V CA -2.535 59.802 62.300 0.060 0.000 0.998 207 V CB 1.550 33.416 31.823 0.072 0.000 1.063 207 V HN -0.218 nan 8.190 nan 0.000 0.447 208 P HA 0.187 nan 4.420 nan 0.000 0.264 208 P C -0.819 176.532 177.300 0.085 0.000 1.179 208 P CA 0.510 63.647 63.100 0.060 0.000 0.763 208 P CB 0.101 31.832 31.700 0.051 0.000 0.806 209 I N 2.841 123.452 120.570 0.068 0.000 2.689 209 I HA 0.430 4.600 4.170 -0.000 0.000 0.299 209 I C -0.023 176.094 176.117 0.000 0.000 1.059 209 I CA -0.825 60.527 61.300 0.085 0.000 1.055 209 I CB 1.748 39.832 38.000 0.139 0.000 1.243 209 I HN 0.273 nan 8.210 nan 0.000 0.425 210 L N 4.420 125.623 121.223 -0.033 0.000 2.346 210 L HA 0.857 5.197 4.340 -0.000 0.000 0.274 210 L C -0.539 176.201 176.870 -0.217 0.000 1.007 210 L CA -0.447 54.276 54.840 -0.196 0.000 0.818 210 L CB 1.792 43.645 42.059 -0.345 0.000 1.284 210 L HN 0.734 nan 8.230 nan 0.000 0.424 211 A N 3.163 125.780 122.820 -0.339 0.000 2.273 211 A HA 0.389 4.708 4.320 -0.000 0.000 0.315 211 A C -0.787 176.546 177.584 -0.418 0.000 1.256 211 A CA -0.617 51.208 52.037 -0.354 0.000 0.851 211 A CB 0.559 19.127 19.000 -0.719 0.000 1.172 211 A HN 0.691 nan 8.150 nan 0.000 0.508 212 N N 2.983 121.511 118.700 -0.287 0.000 2.508 212 N HA 0.174 4.913 4.740 -0.000 0.000 0.253 212 N C -0.883 174.480 175.510 -0.245 0.000 1.145 212 N CA -0.098 52.773 53.050 -0.298 0.000 0.973 212 N CB -0.151 38.315 38.487 -0.035 0.000 1.305 212 N HN 0.590 nan 8.380 nan 0.000 0.506 213 L N 2.586 123.587 121.223 -0.369 0.000 2.404 213 L HA 0.138 4.478 4.340 -0.000 0.000 0.277 213 L C 0.855 177.607 176.870 -0.197 0.000 1.184 213 L CA 0.045 54.700 54.840 -0.309 0.000 1.013 213 L CB 0.129 41.881 42.059 -0.512 0.000 1.318 213 L HN 0.334 nan 8.230 nan 0.000 0.435 214 T N 2.606 117.091 114.554 -0.116 0.000 2.794 214 T HA 0.294 4.644 4.350 -0.000 0.000 0.280 214 T C -0.125 174.513 174.700 -0.103 0.000 0.987 214 T CA -0.862 61.188 62.100 -0.083 0.000 0.993 214 T CB 0.656 69.507 68.868 -0.027 0.000 0.939 214 T HN 0.522 nan 8.240 nan 0.000 0.449 215 E N 3.880 123.966 120.200 -0.191 0.000 2.349 215 E HA 0.190 4.540 4.350 -0.000 0.000 0.265 215 E C -0.197 176.185 176.600 -0.363 0.000 1.064 215 E CA -0.565 55.587 56.400 -0.413 0.000 0.886 215 E CB 0.277 29.544 29.700 -0.722 0.000 1.036 215 E HN 0.751 nan 8.360 nan 0.000 0.413 216 F N -0.848 119.112 119.950 0.016 0.000 3.006 216 F HA -0.206 4.320 4.527 -0.000 0.000 0.289 216 F C 0.863 176.675 175.800 0.019 0.000 0.772 216 F CA 1.058 59.067 58.000 0.016 0.000 1.162 216 F CB -1.934 37.072 39.000 0.010 0.000 1.382 216 F HN 0.681 nan 8.300 nan 0.000 0.406 217 G N -0.562 108.303 108.800 0.108 0.000 2.641 217 G HA2 0.517 4.477 3.960 -0.000 0.000 0.239 217 G HA3 0.517 4.477 3.960 -0.000 0.000 0.239 217 G C 0.841 175.784 174.900 0.072 0.000 1.402 217 G CA 0.226 45.375 45.100 0.083 0.000 1.046 217 G HN 0.151 nan 8.290 nan 0.000 0.565 218 S N -0.621 115.111 115.700 0.054 0.000 2.412 218 S HA 0.065 4.535 4.470 -0.000 0.000 0.223 218 S C 1.175 175.817 174.600 0.070 0.000 1.048 218 S CA 0.526 58.758 58.200 0.053 0.000 0.954 218 S CB -0.238 62.983 63.200 0.035 0.000 0.840 218 S HN 0.592 nan 8.310 nan 0.000 0.503 219 T N 4.969 119.562 114.554 0.066 0.000 2.866 219 T HA 0.139 4.489 4.350 -0.000 0.000 0.293 219 T C -2.450 172.352 174.700 0.171 0.000 1.005 219 T CA -0.613 61.554 62.100 0.111 0.000 1.162 219 T CB -0.063 68.827 68.868 0.038 0.000 0.968 219 T HN 0.121 nan 8.240 nan 0.000 0.530 220 P HA 0.115 nan 4.420 nan 0.000 0.269 220 P C -0.113 177.404 177.300 0.362 0.000 1.215 220 P CA -0.368 62.889 63.100 0.262 0.000 0.780 220 P CB 0.354 32.139 31.700 0.141 0.000 0.898 221 L N 2.581 123.903 121.223 0.166 0.000 2.384 221 L HA 0.190 4.530 4.340 -0.000 0.000 0.258 221 L C 0.150 177.131 176.870 0.185 0.000 1.266 221 L CA -0.463 54.465 54.840 0.146 0.000 1.162 221 L CB -1.237 40.850 42.059 0.047 0.000 1.375 221 L HN 0.237 nan 8.230 nan 0.000 0.420 222 F N 0.782 120.696 119.950 -0.059 0.000 2.602 222 F HA 0.032 4.559 4.527 -0.000 0.000 0.367 222 F C 1.593 177.365 175.800 -0.047 0.000 1.126 222 F CA -0.477 57.486 58.000 -0.062 0.000 1.321 222 F CB 0.204 39.139 39.000 -0.110 0.000 1.094 222 F HN 0.352 nan 8.300 nan 0.000 0.594 223 T N 0.754 115.374 114.554 0.111 0.000 2.874 223 T HA 0.304 4.654 4.350 -0.000 0.000 0.281 223 T C 1.335 176.083 174.700 0.079 0.000 0.994 223 T CA -0.873 61.277 62.100 0.082 0.000 1.015 223 T CB 0.871 69.761 68.868 0.036 0.000 1.028 223 T HN 0.614 nan 8.240 nan 0.000 0.523 224 L N 0.504 121.775 121.223 0.080 0.000 2.081 224 L HA -0.159 4.180 4.340 -0.000 0.000 0.212 224 L C 2.414 179.302 176.870 0.030 0.000 1.080 224 L CA 1.867 56.743 54.840 0.060 0.000 0.754 224 L CB -0.456 41.643 42.059 0.066 0.000 0.893 224 L HN 0.785 nan 8.230 nan 0.000 0.433 225 D N -0.626 119.790 120.400 0.027 0.000 2.097 225 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 225 D C 1.839 178.151 176.300 0.021 0.000 0.984 225 D CA 1.255 55.265 54.000 0.016 0.000 0.826 225 D CB -0.218 40.588 40.800 0.010 0.000 0.973 225 D HN 0.475 nan 8.370 nan 0.000 0.460 226 E N 0.967 121.186 120.200 0.032 0.000 2.070 226 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 226 E C 2.481 179.124 176.600 0.072 0.000 1.004 226 E CA 0.757 57.189 56.400 0.054 0.000 0.805 226 E CB -0.211 29.523 29.700 0.058 0.000 0.744 226 E HN 0.244 nan 8.360 nan 0.000 0.451 227 L N 0.779 122.028 121.223 0.043 0.000 2.046 227 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 227 L C 2.620 179.463 176.870 -0.044 0.000 1.077 227 L CA 1.247 56.055 54.840 -0.054 0.000 0.747 227 L CB -0.354 41.625 42.059 -0.132 0.000 0.896 227 L HN 0.051 nan 8.230 nan 0.000 0.432 228 K N 0.225 120.614 120.400 -0.018 0.000 2.044 228 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 228 K C 2.009 178.610 176.600 0.001 0.000 1.049 228 K CA 1.653 57.934 56.287 -0.010 0.000 0.927 228 K CB -0.433 32.066 32.500 -0.002 0.000 0.713 228 K HN 0.349 nan 8.250 nan 0.000 0.443 229 G N -0.358 108.450 108.800 0.013 0.000 2.443 229 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 229 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 229 G C 1.363 176.284 174.900 0.034 0.000 1.131 229 G CA 0.746 45.860 45.100 0.023 0.000 0.775 229 G HN 0.424 nan 8.290 nan 0.000 0.547 230 A N -0.149 122.692 122.820 0.036 0.000 2.208 230 A HA 0.256 4.576 4.320 -0.000 0.000 0.209 230 A C 1.361 178.972 177.584 0.046 0.000 1.161 230 A CA 0.982 53.053 52.037 0.056 0.000 0.782 230 A CB -0.351 18.683 19.000 0.057 0.000 0.816 230 A HN 0.389 nan 8.150 nan 0.000 0.477 231 N N -2.280 116.432 118.700 0.020 0.000 2.850 231 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 231 N C -0.410 175.103 175.510 0.005 0.000 1.060 231 N CA 0.825 53.885 53.050 0.018 0.000 0.825 231 N CB -1.749 36.759 38.487 0.036 0.000 1.132 231 N HN 0.176 nan 8.380 nan 0.000 0.564 232 V N 0.584 120.474 119.914 -0.039 0.000 2.715 232 V HA 0.041 4.160 4.120 -0.000 0.000 0.299 232 V C 1.079 177.129 176.094 -0.073 0.000 1.054 232 V CA 0.577 62.828 62.300 -0.082 0.000 1.077 232 V CB 1.321 33.001 31.823 -0.238 0.000 0.972 232 V HN 0.235 nan 8.190 nan 0.000 0.484 233 D N 3.216 123.580 120.400 -0.061 0.000 2.327 233 D HA 0.249 4.889 4.640 -0.000 0.000 0.205 233 D C -0.105 176.144 176.300 -0.084 0.000 0.989 233 D CA 0.630 54.596 54.000 -0.057 0.000 0.873 233 D CB 0.350 41.131 40.800 -0.033 0.000 0.955 233 D HN 0.459 nan 8.370 nan 0.000 0.515 234 I N 0.507 121.007 120.570 -0.115 0.000 2.548 234 I HA 0.452 4.621 4.170 -0.000 0.000 0.287 234 I C -1.139 174.852 176.117 -0.209 0.000 1.103 234 I CA -1.086 60.134 61.300 -0.133 0.000 1.049 234 I CB 2.275 40.211 38.000 -0.106 0.000 1.232 234 I HN -0.187 nan 8.210 nan 0.000 0.429 235 A N 6.643 129.355 122.820 -0.179 0.000 2.260 235 A HA 0.771 5.090 4.320 -0.000 0.000 0.314 235 A C -0.990 176.356 177.584 -0.398 0.000 1.257 235 A CA -0.387 51.464 52.037 -0.310 0.000 0.871 235 A CB 0.781 19.678 19.000 -0.171 0.000 1.166 235 A HN 0.644 nan 8.150 nan 0.000 0.522 236 L N 3.248 124.111 121.223 -0.599 0.000 2.319 236 L HA 0.643 4.983 4.340 -0.000 0.000 0.281 236 L C -1.679 174.815 176.870 -0.627 0.000 1.005 236 L CA -0.279 54.239 54.840 -0.537 0.000 0.828 236 L CB 0.749 42.460 42.059 -0.580 0.000 1.227 236 L HN 0.556 nan 8.230 nan 0.000 0.415 237 Y N 4.746 124.914 120.300 -0.220 0.000 2.931 237 Y HA 0.227 4.777 4.550 -0.000 0.000 0.330 237 Y C 1.474 177.303 175.900 -0.119 0.000 1.115 237 Y CA -0.599 57.408 58.100 -0.155 0.000 1.283 237 Y CB 0.476 38.858 38.460 -0.131 0.000 1.215 237 Y HN 0.846 nan 8.280 nan 0.000 0.534 238 C N -2.361 116.915 119.300 -0.040 0.000 2.464 238 C HA 0.016 4.476 4.460 -0.000 0.000 0.278 238 C C 1.620 176.766 174.990 0.260 0.000 1.375 238 C CA 0.535 59.600 59.018 0.077 0.000 1.761 238 C CB -0.950 26.801 27.740 0.018 0.000 1.944 238 C HN 0.822 nan 8.230 nan 0.000 0.509 239 C N 0.160 119.536 119.300 0.126 0.000 3.836 239 C HA 0.394 4.854 4.460 -0.000 0.000 0.470 239 C C 2.872 177.739 174.990 -0.205 0.000 1.496 239 C CA 0.231 59.248 59.018 -0.002 0.000 2.135 239 C CB -0.893 26.783 27.740 -0.107 0.000 3.162 239 C HN 0.700 nan 8.230 nan 0.000 0.666 240 G N 2.005 110.761 108.800 -0.073 0.000 2.631 240 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 240 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 240 G C 1.880 176.751 174.900 -0.048 0.000 1.214 240 G CA 1.887 46.944 45.100 -0.071 0.000 0.785 240 G HN 0.639 nan 8.290 nan 0.000 0.596 241 A N 0.793 123.629 122.820 0.028 0.000 1.900 241 A HA -0.273 4.047 4.320 -0.000 0.000 0.225 241 A C 2.325 179.981 177.584 0.119 0.000 1.414 241 A CA 2.886 54.973 52.037 0.083 0.000 0.702 241 A CB -1.226 17.851 19.000 0.128 0.000 0.845 241 A HN 1.158 nan 8.150 nan 0.000 0.478 242 Y N -1.097 119.254 120.300 0.085 0.000 2.395 242 Y HA 0.111 4.661 4.550 -0.000 0.000 0.293 242 Y C 2.208 178.167 175.900 0.098 0.000 1.123 242 Y CA 0.848 59.001 58.100 0.088 0.000 1.227 242 Y CB -0.328 38.184 38.460 0.087 0.000 1.012 242 Y HN 0.215 nan 8.280 nan 0.000 0.552 243 R N 1.202 121.548 120.500 -0.257 0.000 2.073 243 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 243 R C 2.681 179.005 176.300 0.040 0.000 1.134 243 R CA 1.382 57.417 56.100 -0.109 0.000 0.952 243 R CB -0.731 29.502 30.300 -0.113 0.000 0.850 243 R HN 0.508 nan 8.270 nan 0.000 0.433 244 A N 2.260 125.102 122.820 0.037 0.000 1.865 244 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 244 A C 2.351 179.988 177.584 0.088 0.000 1.191 244 A CA 2.056 54.132 52.037 0.065 0.000 0.623 244 A CB -0.650 18.381 19.000 0.052 0.000 0.826 244 A HN 0.364 nan 8.150 nan 0.000 0.444 245 M N -1.010 118.653 119.600 0.106 0.000 2.159 245 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 245 M C 1.662 178.043 176.300 0.136 0.000 1.063 245 M CA 2.233 57.603 55.300 0.117 0.000 1.110 245 M CB -1.034 31.642 32.600 0.127 0.000 1.374 245 M HN 0.413 nan 8.290 nan 0.000 0.411 246 N N 0.941 119.737 118.700 0.160 0.000 2.188 246 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 246 N C 1.888 177.490 175.510 0.154 0.000 1.018 246 N CA 1.203 54.355 53.050 0.170 0.000 0.858 246 N CB -0.068 38.534 38.487 0.192 0.000 0.989 246 N HN 0.392 nan 8.380 nan 0.000 0.426 247 K N 1.040 121.517 120.400 0.127 0.000 2.002 247 K HA -0.096 4.223 4.320 -0.000 0.000 0.209 247 K C 2.059 178.739 176.600 0.132 0.000 1.048 247 K CA 1.260 57.617 56.287 0.116 0.000 0.930 247 K CB -0.146 32.411 32.500 0.096 0.000 0.714 247 K HN 0.120 nan 8.250 nan 0.000 0.438 248 A N 0.971 123.863 122.820 0.120 0.000 1.958 248 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 248 A C 2.275 179.951 177.584 0.153 0.000 1.178 248 A CA 2.250 54.355 52.037 0.114 0.000 0.642 248 A CB -0.820 18.229 19.000 0.083 0.000 0.816 248 A HN 0.531 nan 8.150 nan 0.000 0.453 249 A N -0.875 122.060 122.820 0.192 0.000 1.872 249 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 249 A C 2.081 179.983 177.584 0.530 0.000 1.187 249 A CA 1.518 53.730 52.037 0.292 0.000 0.614 249 A CB -0.650 18.568 19.000 0.363 0.000 0.826 249 A HN 0.647 nan 8.150 nan 0.000 0.442 250 L N 0.928 122.404 121.223 0.421 0.000 2.013 250 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 250 L C 1.987 179.039 176.870 0.303 0.000 1.073 250 L CA 2.669 57.728 54.840 0.366 0.000 0.753 250 L CB -1.199 40.965 42.059 0.175 0.000 0.890 250 L HN 0.581 nan 8.230 nan 0.000 0.432 251 N N -1.451 117.376 118.700 0.212 0.000 2.036 251 N HA -0.317 4.423 4.740 -0.000 0.000 0.195 251 N C 1.905 177.491 175.510 0.126 0.000 1.037 251 N CA 1.942 55.077 53.050 0.142 0.000 0.855 251 N CB -0.454 38.104 38.487 0.119 0.000 1.033 251 N HN 0.423 nan 8.380 nan 0.000 0.423 252 F N 0.201 120.152 119.950 0.001 0.000 2.065 252 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 252 F C 1.660 177.399 175.800 -0.102 0.000 1.112 252 F CA 1.616 59.552 58.000 -0.107 0.000 1.212 252 F CB -0.788 38.068 39.000 -0.241 0.000 0.975 252 F HN 0.140 nan 8.300 nan 0.000 0.476 253 Y N 0.975 121.269 120.300 -0.010 0.000 2.165 253 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 253 Y C 2.534 178.337 175.900 -0.162 0.000 1.155 253 Y CA 2.017 60.050 58.100 -0.112 0.000 1.164 253 Y CB -0.963 37.535 38.460 0.064 0.000 0.978 253 Y HN 0.228 nan 8.280 nan 0.000 0.513 254 E N -0.605 119.640 120.200 0.076 0.000 2.031 254 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 254 E C 2.272 178.837 176.600 -0.057 0.000 0.994 254 E CA 2.036 58.447 56.400 0.019 0.000 0.800 254 E CB -0.351 29.374 29.700 0.042 0.000 0.752 254 E HN 0.586 nan 8.360 nan 0.000 0.447 255 T N -0.921 113.572 114.554 -0.101 0.000 2.881 255 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 255 T C 2.058 176.647 174.700 -0.186 0.000 1.068 255 T CA 0.858 62.886 62.100 -0.120 0.000 1.131 255 T CB -0.378 68.437 68.868 -0.089 0.000 0.871 255 T HN -0.063 nan 8.240 nan 0.000 0.479 256 V N 1.263 120.984 119.914 -0.321 0.000 2.453 256 V HA 0.014 4.134 4.120 -0.000 0.000 0.247 256 V C 2.984 178.983 176.094 -0.158 0.000 1.048 256 V CA 1.545 63.655 62.300 -0.317 0.000 1.049 256 V CB -0.607 30.893 31.823 -0.538 0.000 0.672 256 V HN 0.327 nan 8.190 nan 0.000 0.457 257 R N 0.075 120.507 120.500 -0.113 0.000 2.115 257 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 257 R C 2.329 178.603 176.300 -0.043 0.000 1.100 257 R CA 1.338 57.406 56.100 -0.053 0.000 0.980 257 R CB -0.404 29.884 30.300 -0.020 0.000 0.875 257 R HN 0.377 nan 8.270 nan 0.000 0.445 258 R N -0.102 120.369 120.500 -0.048 0.000 2.055 258 R HA -0.042 4.297 4.340 -0.000 0.000 0.228 258 R C 1.010 177.288 176.300 -0.036 0.000 1.143 258 R CA 1.738 57.817 56.100 -0.035 0.000 0.945 258 R CB -0.158 30.122 30.300 -0.032 0.000 0.841 258 R HN 0.223 nan 8.270 nan 0.000 0.429 259 D N -1.395 118.975 120.400 -0.049 0.000 2.333 259 D HA 0.071 4.711 4.640 -0.000 0.000 0.208 259 D C 1.061 177.337 176.300 -0.040 0.000 0.984 259 D CA 0.908 54.883 54.000 -0.042 0.000 0.873 259 D CB 0.313 41.085 40.800 -0.046 0.000 0.935 259 D HN 0.481 nan 8.370 nan 0.000 0.521 260 G N 0.467 109.238 108.800 -0.048 0.000 2.155 260 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 260 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 260 G C 0.489 175.364 174.900 -0.042 0.000 0.983 260 G CA 0.936 46.012 45.100 -0.040 0.000 0.676 260 G HN 0.587 nan 8.290 nan 0.000 0.528 261 T N -1.457 113.062 114.554 -0.059 0.000 2.830 261 T HA 0.489 4.839 4.350 -0.000 0.000 0.322 261 T C 0.642 175.292 174.700 -0.083 0.000 1.501 261 T CA 0.523 62.591 62.100 -0.052 0.000 1.036 261 T CB 1.292 70.144 68.868 -0.028 0.000 1.379 261 T HN 0.459 nan 8.240 nan 0.000 0.493 262 Q N 2.391 122.155 119.800 -0.060 0.000 2.360 262 Q HA 0.191 4.531 4.340 -0.000 0.000 0.202 262 Q C 1.478 177.481 176.000 0.004 0.000 0.915 262 Q CA 0.117 55.885 55.803 -0.057 0.000 0.943 262 Q CB -0.048 28.727 28.738 0.062 0.000 1.064 262 Q HN 0.731 nan 8.270 nan 0.000 0.511 263 K N 1.474 121.873 120.400 -0.001 0.000 2.077 263 K HA -0.224 4.096 4.320 -0.000 0.000 0.213 263 K C 2.014 178.621 176.600 0.011 0.000 1.051 263 K CA 2.117 58.409 56.287 0.008 0.000 0.929 263 K CB -0.318 32.182 32.500 -0.001 0.000 0.715 263 K HN 0.326 nan 8.250 nan 0.000 0.451 264 A N 0.263 123.083 122.820 -0.000 0.000 1.986 264 A HA -0.152 4.167 4.320 -0.000 0.000 0.220 264 A C 2.134 179.731 177.584 0.020 0.000 1.171 264 A CA 2.075 54.114 52.037 0.004 0.000 0.640 264 A CB -0.617 18.378 19.000 -0.010 0.000 0.811 264 A HN 0.499 nan 8.150 nan 0.000 0.451 265 A N -0.437 122.406 122.820 0.038 0.000 2.195 265 A HA 0.287 4.607 4.320 -0.000 0.000 0.210 265 A C 2.057 179.689 177.584 0.081 0.000 1.165 265 A CA 0.943 53.026 52.037 0.077 0.000 0.806 265 A CB -0.783 18.303 19.000 0.143 0.000 0.847 265 A HN 1.051 nan 8.150 nan 0.000 0.482 266 V N -1.873 118.077 119.914 0.060 0.000 2.392 266 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 266 V C -0.419 175.691 176.094 0.028 0.000 1.059 266 V CA 2.072 64.397 62.300 0.041 0.000 1.051 266 V CB -2.159 29.680 31.823 0.026 0.000 0.658 266 V HN 0.371 nan 8.190 nan 0.000 0.455 267 P HA -0.030 nan 4.420 nan 0.000 0.230 267 P C 1.831 179.147 177.300 0.026 0.000 1.158 267 P CA 1.808 64.921 63.100 0.022 0.000 0.769 267 P CB -0.339 31.373 31.700 0.020 0.000 0.807 268 T N -4.196 110.379 114.554 0.035 0.000 2.851 268 T HA 0.024 4.374 4.350 -0.000 0.000 0.262 268 T C 1.238 175.953 174.700 0.025 0.000 1.043 268 T CA 0.303 62.425 62.100 0.037 0.000 1.140 268 T CB -0.886 68.013 68.868 0.052 0.000 0.872 268 T HN -0.088 nan 8.240 nan 0.000 0.446 269 M N 1.268 120.877 119.600 0.014 0.000 1.893 269 M HA 0.042 4.522 4.480 -0.000 0.000 0.181 269 M C 0.483 176.782 176.300 -0.001 0.000 1.183 269 M CA 0.736 56.028 55.300 -0.014 0.000 0.790 269 M CB -0.174 32.409 32.600 -0.028 0.000 1.073 269 M HN 0.339 nan 8.290 nan 0.000 0.295 270 Q N -0.254 119.539 119.800 -0.012 0.000 2.345 270 Q HA 0.343 4.683 4.340 -0.000 0.000 0.268 270 Q C -1.240 174.765 176.000 0.008 0.000 1.054 270 Q CA -0.558 55.257 55.803 0.019 0.000 0.835 270 Q CB 2.058 30.821 28.738 0.041 0.000 1.339 270 Q HN 0.655 nan 8.270 nan 0.000 0.447 271 T N 2.205 116.776 114.554 0.028 0.000 2.897 271 T HA 0.156 4.505 4.350 -0.000 0.000 0.294 271 T C 0.930 175.615 174.700 -0.025 0.000 1.004 271 T CA -0.392 61.703 62.100 -0.007 0.000 1.106 271 T CB 1.020 69.887 68.868 -0.002 0.000 0.949 271 T HN 0.585 nan 8.240 nan 0.000 0.520 272 R N 2.079 122.513 120.500 -0.111 0.000 2.091 272 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 272 R C 2.497 178.668 176.300 -0.215 0.000 1.136 272 R CA 1.505 57.461 56.100 -0.240 0.000 0.959 272 R CB -0.800 29.236 30.300 -0.440 0.000 0.856 272 R HN 0.817 nan 8.270 nan 0.000 0.437 273 A N -0.158 122.570 122.820 -0.154 0.000 2.194 273 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 273 A C 1.587 179.169 177.584 -0.003 0.000 1.162 273 A CA 1.522 53.508 52.037 -0.085 0.000 0.674 273 A CB -0.227 18.728 19.000 -0.075 0.000 0.789 273 A HN 0.482 nan 8.150 nan 0.000 0.470 274 Q N -1.759 118.077 119.800 0.060 0.000 2.322 274 Q HA 0.325 4.665 4.340 -0.000 0.000 0.250 274 Q C 1.793 177.989 176.000 0.328 0.000 0.853 274 Q CA -0.235 55.663 55.803 0.159 0.000 0.951 274 Q CB 0.119 28.985 28.738 0.213 0.000 1.114 274 Q HN 0.587 nan 8.270 nan 0.000 0.523 275 L N -0.048 121.350 121.223 0.292 0.000 1.961 275 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 275 L C 1.899 179.046 176.870 0.462 0.000 1.075 275 L CA 1.640 56.718 54.840 0.397 0.000 0.749 275 L CB -0.311 41.934 42.059 0.311 0.000 0.890 275 L HN 0.275 nan 8.230 nan 0.000 0.433 276 Y N 0.650 121.005 120.300 0.092 0.000 2.241 276 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 276 Y C 2.198 178.171 175.900 0.122 0.000 1.166 276 Y CA 1.245 59.376 58.100 0.051 0.000 1.203 276 Y CB -0.822 37.534 38.460 -0.173 0.000 0.977 276 Y HN 0.385 nan 8.280 nan 0.000 0.529 277 D N -1.556 118.983 120.400 0.231 0.000 2.074 277 D HA -0.184 4.456 4.640 -0.000 0.000 0.221 277 D C 1.912 178.287 176.300 0.125 0.000 0.972 277 D CA 1.436 55.487 54.000 0.084 0.000 0.901 277 D CB -0.658 40.076 40.800 -0.110 0.000 1.047 277 D HN 0.135 nan 8.370 nan 0.000 0.453 278 Y N 0.680 121.077 120.300 0.161 0.000 2.264 278 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 278 Y C 2.184 178.125 175.900 0.068 0.000 1.204 278 Y CA 0.873 59.024 58.100 0.085 0.000 1.228 278 Y CB -0.478 37.997 38.460 0.025 0.000 0.971 278 Y HN 0.111 nan 8.280 nan 0.000 0.538 279 L N -1.649 119.760 121.223 0.309 0.000 2.056 279 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 279 L C 1.968 178.933 176.870 0.159 0.000 1.078 279 L CA 1.317 56.285 54.840 0.215 0.000 0.749 279 L CB -0.866 41.310 42.059 0.194 0.000 0.901 279 L HN 0.468 nan 8.230 nan 0.000 0.433 280 G N -1.621 107.316 108.800 0.229 0.000 2.140 280 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.211 280 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.211 280 G C 0.415 175.454 174.900 0.232 0.000 1.013 280 G CA 0.114 45.380 45.100 0.276 0.000 0.705 280 G HN 0.417 nan 8.290 nan 0.000 0.508 281 Y N 0.055 120.382 120.300 0.045 0.000 2.736 281 Y HA -0.023 4.527 4.550 -0.000 0.000 0.298 281 Y C 2.175 178.141 175.900 0.110 0.000 1.156 281 Y CA 1.872 59.926 58.100 -0.076 0.000 1.384 281 Y CB -0.038 38.289 38.460 -0.221 0.000 0.976 281 Y HN 0.713 nan 8.280 nan 0.000 0.556 282 Y N -2.945 117.510 120.300 0.259 0.000 2.353 282 Y HA 0.280 4.830 4.550 -0.000 0.000 0.294 282 Y C 2.136 178.148 175.900 0.186 0.000 1.135 282 Y CA 0.581 58.805 58.100 0.207 0.000 1.176 282 Y CB -1.002 37.544 38.460 0.144 0.000 1.124 282 Y HN -0.133 nan 8.280 nan 0.000 0.537 283 A N 0.029 122.358 122.820 -0.818 0.000 2.234 283 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 283 A C 1.170 178.661 177.584 -0.156 0.000 1.167 283 A CA 1.385 53.060 52.037 -0.602 0.000 0.698 283 A CB -1.311 17.394 19.000 -0.491 0.000 0.779 283 A HN 0.731 nan 8.150 nan 0.000 0.475 284 Y N -0.693 119.484 120.300 -0.205 0.000 2.497 284 Y HA 0.096 4.646 4.550 -0.000 0.000 0.265 284 Y C 2.086 177.936 175.900 -0.083 0.000 1.111 284 Y CA 0.626 58.642 58.100 -0.139 0.000 1.288 284 Y CB 0.298 38.647 38.460 -0.185 0.000 1.082 284 Y HN 0.286 nan 8.280 nan 0.000 0.536 285 E N 0.256 120.512 120.200 0.093 0.000 2.190 285 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 285 E C 1.059 177.690 176.600 0.053 0.000 0.978 285 E CA 0.503 56.958 56.400 0.091 0.000 0.839 285 E CB -0.177 29.610 29.700 0.146 0.000 0.787 285 E HN 0.538 nan 8.360 nan 0.000 0.473 286 E N 0.750 120.951 120.200 0.001 0.000 2.482 286 E HA -0.107 4.242 4.350 -0.000 0.000 0.200 286 E C 1.232 177.798 176.600 -0.058 0.000 1.147 286 E CA 0.376 56.758 56.400 -0.031 0.000 0.912 286 E CB 0.234 29.884 29.700 -0.082 0.000 0.938 286 E HN -0.068 nan 8.360 nan 0.000 0.519 287 K N -0.163 120.216 120.400 -0.036 0.000 2.313 287 K HA 0.173 4.493 4.320 -0.000 0.000 0.215 287 K C 0.647 177.285 176.600 0.063 0.000 1.109 287 K CA 0.022 56.284 56.287 -0.041 0.000 0.895 287 K CB 0.350 32.795 32.500 -0.092 0.000 1.234 287 K HN -0.047 nan 8.250 nan 0.000 0.463 288 L N 2.404 123.716 121.223 0.148 0.000 3.240 288 L HA 0.011 4.351 4.340 -0.000 0.000 0.241 288 L C -0.129 176.870 176.870 0.215 0.000 1.473 288 L CA 0.978 55.991 54.840 0.289 0.000 1.114 288 L CB -1.028 41.125 42.059 0.157 0.000 1.479 288 L HN 0.488 nan 8.230 nan 0.000 0.451 289 D N -1.401 119.082 120.400 0.138 0.000 2.029 289 D HA -0.162 4.477 4.640 -0.000 0.000 0.060 289 D C 1.227 177.510 176.300 -0.029 0.000 1.461 289 D CA -0.352 53.680 54.000 0.054 0.000 0.987 289 D CB -0.079 40.744 40.800 0.039 0.000 2.954 289 D HN 0.078 nan 8.370 nan 0.000 0.197 290 Q N 0.262 120.020 119.800 -0.070 0.000 2.561 290 Q HA 0.035 4.375 4.340 -0.000 0.000 0.217 290 Q C 1.123 176.986 176.000 -0.228 0.000 0.980 290 Q CA 0.798 56.531 55.803 -0.116 0.000 0.927 290 Q CB 0.223 28.900 28.738 -0.101 0.000 0.980 290 Q HN 0.491 nan 8.270 nan 0.000 0.525 291 L N -2.469 118.522 121.223 -0.385 0.000 2.854 291 L HA 0.156 4.495 4.340 -0.000 0.000 0.249 291 L C 0.329 176.626 176.870 -0.956 0.000 1.091 291 L CA 0.123 54.467 54.840 -0.827 0.000 0.935 291 L CB 0.518 41.770 42.059 -1.345 0.000 1.367 291 L HN 0.082 nan 8.230 nan 0.000 0.524 292 F N -0.856 119.084 119.950 -0.016 0.000 2.775 292 F HA 0.309 4.836 4.527 -0.000 0.000 0.313 292 F C 0.806 176.604 175.800 -0.005 0.000 1.121 292 F CA -0.928 57.066 58.000 -0.010 0.000 1.206 292 F CB -0.185 38.809 39.000 -0.011 0.000 1.052 292 F HN -0.100 nan 8.300 nan 0.000 0.524 293 N N 0.000 118.745 118.700 0.076 0.000 1.763 293 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 293 N CA 0.000 53.082 53.050 0.053 0.000 0.885 293 N CB 0.000 38.500 38.487 0.022 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667