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 1cg2_1_B DATA FIRST_RESID 26 DATA SEQUENCE QKRDNVLFQA ATDEQPAVIK TLEKLVNIET GTGDAEGIAA AGNFLEAELK DATA SEQUENCE NLGFTVTRSK SAGLVVGDNI VGKIKGRGGK NLLLMSHMDT VYLKGILAKA DATA SEQUENCE PFRVEGDKAY GPGIADDKGG NAVILHTLKL LKEYGVRDYG TITVLFNTDE DATA SEQUENCE EKGSFGSRDL IQEEAKLADY VLSFEPTSAG DEKLSLGTSG IAYVQVNITG DATA SEQUENCE KASHAGAAPE LGVNALVEAS DLVLRTMNID DKAKNLRFNW TIAKAGNVSN DATA SEQUENCE IIPASATLNA DVRYARNEDF DAAMKTLEER AQQKKLPEAD VKVIVTRGRP DATA SEQUENCE AFNAGEGGKK LVDKAVAYYK EAGGTLGVEE RTGGGTDAAY AALSGKPVIE DATA SEQUENCE SLGLPGFGYH SDKAEYVDIS AIPRRLYMAA RLIMDLGAG 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 176.042 176.000 0.070 0.000 1.003 26 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 26 Q CB 0.000 28.791 28.738 0.089 0.000 1.108 27 K N 0.944 121.382 120.400 0.064 0.000 2.098 27 K HA 0.762 5.082 4.320 0.000 0.000 0.258 27 K C 0.137 176.778 176.600 0.069 0.000 0.973 27 K CA -0.038 56.274 56.287 0.041 0.000 0.898 27 K CB 1.203 33.716 32.500 0.022 0.000 1.057 27 K HN 0.900 nan 8.250 nan 0.000 0.447 28 R N 1.751 122.264 120.500 0.023 0.000 2.484 28 R HA -0.039 4.301 4.340 0.000 0.000 0.293 28 R C -0.744 175.614 176.300 0.097 0.000 1.023 28 R CA -0.074 56.048 56.100 0.036 0.000 1.037 28 R CB 0.354 30.549 30.300 -0.175 0.000 0.951 28 R HN 0.863 nan 8.270 nan 0.000 0.418 29 D N 4.335 124.880 120.400 0.242 0.000 2.435 29 D HA -0.014 4.626 4.640 0.000 0.000 0.230 29 D C 0.290 176.719 176.300 0.216 0.000 1.215 29 D CA 0.043 54.155 54.000 0.187 0.000 0.947 29 D CB 0.312 41.200 40.800 0.147 0.000 1.048 29 D HN 0.554 nan 8.370 nan 0.000 0.512 30 N N 2.182 120.954 118.700 0.120 0.000 2.272 30 N HA -0.126 4.614 4.740 0.000 0.000 0.185 30 N C 1.817 177.408 175.510 0.135 0.000 1.014 30 N CA 0.737 53.862 53.050 0.125 0.000 0.870 30 N CB 0.442 38.965 38.487 0.059 0.000 0.975 30 N HN 0.324 nan 8.380 nan 0.000 0.433 31 V N 1.305 121.267 119.914 0.080 0.000 2.295 31 V HA -0.199 3.922 4.120 0.000 0.000 0.246 31 V C 2.408 178.457 176.094 -0.076 0.000 1.049 31 V CA 1.187 63.499 62.300 0.021 0.000 1.024 31 V CB -0.632 31.189 31.823 -0.003 0.000 0.648 31 V HN 0.174 nan 8.190 nan 0.000 0.447 32 L N -0.507 120.682 121.223 -0.055 0.000 2.027 32 L HA -0.090 4.250 4.340 0.000 0.000 0.206 32 L C 2.209 179.147 176.870 0.113 0.000 1.074 32 L CA 1.877 56.666 54.840 -0.085 0.000 0.745 32 L CB -0.807 41.219 42.059 -0.054 0.000 0.898 32 L HN 0.303 nan 8.230 nan 0.000 0.433 33 F N -0.201 119.851 119.950 0.170 0.000 2.161 33 F HA -0.274 4.253 4.527 0.000 0.000 0.300 33 F C 2.554 178.368 175.800 0.024 0.000 1.089 33 F CA 1.880 59.940 58.000 0.098 0.000 1.282 33 F CB -0.135 38.816 39.000 -0.083 0.000 1.010 33 F HN 0.244 nan 8.300 nan 0.000 0.485 34 Q N 0.621 120.490 119.800 0.116 0.000 2.123 34 Q HA -0.043 4.298 4.340 0.000 0.000 0.199 34 Q C 2.216 178.199 176.000 -0.029 0.000 0.966 34 Q CA 1.774 57.604 55.803 0.046 0.000 0.845 34 Q CB -0.667 28.133 28.738 0.102 0.000 0.907 34 Q HN 0.417 nan 8.270 nan 0.000 0.439 35 A N 0.293 123.092 122.820 -0.035 0.000 1.902 35 A HA -0.078 4.242 4.320 0.000 0.000 0.217 35 A C 2.282 179.840 177.584 -0.043 0.000 1.181 35 A CA 1.965 53.996 52.037 -0.009 0.000 0.623 35 A CB -1.178 17.735 19.000 -0.143 0.000 0.818 35 A HN 0.485 nan 8.150 nan 0.000 0.443 36 A N -1.004 121.747 122.820 -0.115 0.000 1.902 36 A HA -0.102 4.218 4.320 0.000 0.000 0.217 36 A C 2.294 179.758 177.584 -0.201 0.000 1.181 36 A CA 2.329 54.280 52.037 -0.144 0.000 0.623 36 A CB -1.281 17.615 19.000 -0.174 0.000 0.818 36 A HN 0.439 nan 8.150 nan 0.000 0.443 37 T N 0.121 114.497 114.554 -0.297 0.000 2.821 37 T HA -0.100 4.250 4.350 0.000 0.000 0.267 37 T C 1.364 176.000 174.700 -0.107 0.000 1.046 37 T CA 1.453 63.412 62.100 -0.235 0.000 1.139 37 T CB -0.346 68.373 68.868 -0.248 0.000 0.871 37 T HN 0.446 nan 8.240 nan 0.000 0.454 38 D N 0.900 121.261 120.400 -0.064 0.000 2.224 38 D HA -0.035 4.605 4.640 0.000 0.000 0.205 38 D C 2.231 178.518 176.300 -0.021 0.000 0.965 38 D CA 0.623 54.612 54.000 -0.018 0.000 0.852 38 D CB -0.126 40.687 40.800 0.022 0.000 0.947 38 D HN 0.273 nan 8.370 nan 0.000 0.494 39 E N 0.710 120.889 120.200 -0.034 0.000 2.274 39 E HA -0.151 4.199 4.350 0.000 0.000 0.194 39 E C 1.879 178.406 176.600 -0.122 0.000 0.996 39 E CA 0.182 56.550 56.400 -0.054 0.000 0.840 39 E CB -0.028 29.652 29.700 -0.033 0.000 0.772 39 E HN 0.462 nan 8.360 nan 0.000 0.491 40 Q N 0.688 120.427 119.800 -0.101 0.000 2.065 40 Q HA -0.177 4.163 4.340 0.000 0.000 0.213 40 Q C -0.760 175.188 176.000 -0.087 0.000 1.012 40 Q CA 2.840 58.586 55.803 -0.094 0.000 0.876 40 Q CB -0.691 28.008 28.738 -0.064 0.000 0.954 40 Q HN 0.195 nan 8.270 nan 0.000 0.413 41 P HA -0.142 nan 4.420 nan 0.000 0.218 41 P C 0.748 178.020 177.300 -0.046 0.000 1.149 41 P CA 1.955 65.037 63.100 -0.030 0.000 0.817 41 P CB -0.170 31.525 31.700 -0.009 0.000 0.785 42 A N 0.025 122.796 122.820 -0.082 0.000 1.930 42 A HA -0.076 4.244 4.320 0.000 0.000 0.217 42 A C 2.465 179.917 177.584 -0.220 0.000 1.175 42 A CA 1.502 53.495 52.037 -0.073 0.000 0.627 42 A CB -1.570 17.423 19.000 -0.011 0.000 0.815 42 A HN 0.057 nan 8.150 nan 0.000 0.443 43 V N 0.689 120.318 119.914 -0.475 0.000 2.343 43 V HA -0.241 3.879 4.120 0.000 0.000 0.247 43 V C 2.413 178.447 176.094 -0.100 0.000 1.051 43 V CA 1.694 63.697 62.300 -0.495 0.000 1.036 43 V CB -0.672 30.930 31.823 -0.368 0.000 0.654 43 V HN 0.511 nan 8.190 nan 0.000 0.451 44 I N 0.856 121.400 120.570 -0.042 0.000 2.264 44 I HA -0.247 3.923 4.170 0.000 0.000 0.248 44 I C 2.863 178.998 176.117 0.031 0.000 1.111 44 I CA 2.264 63.601 61.300 0.061 0.000 1.382 44 I CB -1.687 36.369 38.000 0.093 0.000 1.060 44 I HN 0.444 nan 8.210 nan 0.000 0.418 45 K N 0.602 121.003 120.400 0.002 0.000 2.057 45 K HA -0.162 4.158 4.320 0.000 0.000 0.207 45 K C 2.148 178.721 176.600 -0.046 0.000 1.049 45 K CA 2.032 58.303 56.287 -0.026 0.000 0.931 45 K CB -1.664 30.845 32.500 0.016 0.000 0.714 45 K HN 0.378 nan 8.250 nan 0.000 0.440 46 T N 1.339 115.931 114.554 0.062 0.000 2.746 46 T HA -0.014 4.337 4.350 0.000 0.000 0.267 46 T C 2.005 176.679 174.700 -0.044 0.000 1.039 46 T CA 1.278 63.444 62.100 0.109 0.000 1.142 46 T CB -0.269 68.804 68.868 0.342 0.000 0.866 46 T HN 0.351 nan 8.240 nan 0.000 0.444 47 L N 0.679 121.881 121.223 -0.035 0.000 2.046 47 L HA -0.124 4.216 4.340 0.000 0.000 0.208 47 L C 2.796 179.491 176.870 -0.291 0.000 1.077 47 L CA 1.543 56.348 54.840 -0.058 0.000 0.747 47 L CB -0.507 41.613 42.059 0.102 0.000 0.896 47 L HN 0.358 nan 8.230 nan 0.000 0.432 48 E N 0.720 120.557 120.200 -0.604 0.000 2.085 48 E HA -0.283 4.067 4.350 0.000 0.000 0.194 48 E C 2.421 178.662 176.600 -0.599 0.000 0.994 48 E CA 1.927 57.639 56.400 -1.147 0.000 0.801 48 E CB 0.086 29.111 29.700 -1.124 0.000 0.743 48 E HN 0.416 nan 8.360 nan 0.000 0.453 49 K N 0.952 121.091 120.400 -0.435 0.000 2.026 49 K HA -0.120 4.200 4.320 0.000 0.000 0.208 49 K C 2.096 178.393 176.600 -0.505 0.000 1.048 49 K CA 1.562 57.576 56.287 -0.455 0.000 0.929 49 K CB -1.139 31.050 32.500 -0.517 0.000 0.713 49 K HN 0.166 nan 8.250 nan 0.000 0.439 50 L N 0.430 121.375 121.223 -0.463 0.000 2.017 50 L HA -0.153 4.187 4.340 0.000 0.000 0.208 50 L C 2.648 179.379 176.870 -0.232 0.000 1.073 50 L CA 1.017 55.642 54.840 -0.359 0.000 0.745 50 L CB -0.500 41.417 42.059 -0.236 0.000 0.894 50 L HN 0.210 nan 8.230 nan 0.000 0.432 51 V N 0.151 119.954 119.914 -0.184 0.000 2.469 51 V HA -0.270 3.850 4.120 0.000 0.000 0.251 51 V C 1.940 177.966 176.094 -0.113 0.000 1.064 51 V CA 1.610 63.852 62.300 -0.097 0.000 1.066 51 V CB -0.675 31.167 31.823 0.032 0.000 0.667 51 V HN 0.503 nan 8.190 nan 0.000 0.461 52 N N -0.170 118.425 118.700 -0.174 0.000 2.521 52 N HA 0.099 4.839 4.740 0.000 0.000 0.188 52 N C 0.432 175.862 175.510 -0.133 0.000 1.146 52 N CA 0.543 53.507 53.050 -0.143 0.000 0.893 52 N CB 0.116 38.502 38.487 -0.169 0.000 0.975 52 N HN 0.426 nan 8.380 nan 0.000 0.451 53 I N 1.699 122.178 120.570 -0.151 0.000 2.347 53 I HA 0.117 4.287 4.170 0.000 0.000 0.283 53 I C -0.075 175.992 176.117 -0.083 0.000 1.058 53 I CA -0.453 60.773 61.300 -0.124 0.000 1.202 53 I CB 0.780 38.683 38.000 -0.161 0.000 1.386 53 I HN -0.232 nan 8.210 nan 0.000 0.475 54 E N 4.405 124.572 120.200 -0.055 0.000 2.493 54 E HA 0.018 4.368 4.350 0.000 0.000 0.255 54 E C 0.321 176.916 176.600 -0.008 0.000 0.999 54 E CA 0.294 56.677 56.400 -0.028 0.000 0.934 54 E CB 0.491 30.183 29.700 -0.014 0.000 0.940 54 E HN 0.598 nan 8.360 nan 0.000 0.473 55 T N -0.064 114.499 114.554 0.015 0.000 3.533 55 T HA 0.299 4.649 4.350 0.000 0.000 0.275 55 T C 0.495 175.234 174.700 0.065 0.000 1.000 55 T CA -0.701 61.418 62.100 0.031 0.000 1.015 55 T CB 0.416 69.296 68.868 0.020 0.000 1.153 55 T HN 0.381 nan 8.240 nan 0.000 0.504 56 G N 1.632 110.477 108.800 0.075 0.000 2.380 56 G HA2 0.387 4.347 3.960 0.000 0.000 0.242 56 G HA3 0.387 4.347 3.960 0.000 0.000 0.242 56 G C 0.268 175.201 174.900 0.055 0.000 1.298 56 G CA -0.431 44.719 45.100 0.083 0.000 0.878 56 G HN 0.461 nan 8.290 nan 0.000 0.542 57 T N 1.185 115.767 114.554 0.048 0.000 2.849 57 T HA 0.331 4.681 4.350 0.000 0.000 0.289 57 T C 1.675 176.395 174.700 0.034 0.000 1.010 57 T CA 1.299 63.422 62.100 0.039 0.000 1.161 57 T CB 0.591 69.477 68.868 0.030 0.000 0.989 57 T HN 1.842 nan 8.240 nan 0.000 0.523 58 G N 2.829 111.649 108.800 0.033 0.000 2.232 58 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 58 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 58 G C 0.102 175.016 174.900 0.023 0.000 0.996 58 G CA -0.059 45.057 45.100 0.027 0.000 0.626 58 G HN 0.798 nan 8.290 nan 0.000 0.509 59 D N 1.810 122.225 120.400 0.025 0.000 2.441 59 D HA 0.575 5.215 4.640 0.000 0.000 0.243 59 D C 1.741 178.051 176.300 0.017 0.000 1.257 59 D CA 0.761 54.773 54.000 0.020 0.000 1.027 59 D CB 0.428 41.242 40.800 0.022 0.000 1.084 59 D HN 0.516 nan 8.370 nan 0.000 0.514 60 A N 3.154 125.983 122.820 0.015 0.000 1.917 60 A HA -0.242 4.078 4.320 0.000 0.000 0.219 60 A C 2.195 179.785 177.584 0.010 0.000 1.182 60 A CA 1.570 53.615 52.037 0.013 0.000 0.633 60 A CB -0.268 18.739 19.000 0.012 0.000 0.819 60 A HN 0.517 nan 8.150 nan 0.000 0.448 61 E N -1.251 118.953 120.200 0.006 0.000 2.031 61 E HA -0.072 4.278 4.350 0.000 0.000 0.193 61 E C 2.378 178.977 176.600 -0.002 0.000 0.994 61 E CA 0.968 57.370 56.400 0.002 0.000 0.800 61 E CB -1.357 28.343 29.700 -0.001 0.000 0.752 61 E HN 0.795 nan 8.360 nan 0.000 0.447 62 G N 1.124 109.923 108.800 -0.002 0.000 2.446 62 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 62 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 62 G C 1.524 176.420 174.900 -0.008 0.000 1.168 62 G CA 1.099 46.193 45.100 -0.010 0.000 0.771 62 G HN 0.338 nan 8.290 nan 0.000 0.551 63 I N 1.875 122.448 120.570 0.005 0.000 2.335 63 I HA -0.150 4.020 4.170 0.000 0.000 0.251 63 I C 3.161 179.283 176.117 0.008 0.000 1.129 63 I CA 1.201 62.508 61.300 0.011 0.000 1.402 63 I CB -1.250 36.764 38.000 0.023 0.000 1.069 63 I HN 0.275 nan 8.210 nan 0.000 0.424 64 A N 0.855 123.680 122.820 0.007 0.000 1.872 64 A HA -0.014 4.306 4.320 0.000 0.000 0.214 64 A C 2.615 180.204 177.584 0.008 0.000 1.187 64 A CA 1.656 53.699 52.037 0.009 0.000 0.614 64 A CB -0.747 18.258 19.000 0.008 0.000 0.826 64 A HN 0.379 nan 8.150 nan 0.000 0.442 65 A N 0.089 122.910 122.820 0.001 0.000 1.883 65 A HA 0.102 4.422 4.320 0.000 0.000 0.217 65 A C 2.531 180.122 177.584 0.012 0.000 1.186 65 A CA 2.367 54.404 52.037 0.001 0.000 0.624 65 A CB -1.151 17.836 19.000 -0.022 0.000 0.822 65 A HN 1.095 nan 8.150 nan 0.000 0.444 66 A N -0.628 122.184 122.820 -0.014 0.000 1.902 66 A HA 0.097 4.417 4.320 0.000 0.000 0.217 66 A C 2.422 180.007 177.584 0.003 0.000 1.181 66 A CA 2.024 54.048 52.037 -0.022 0.000 0.623 66 A CB -1.402 17.564 19.000 -0.057 0.000 0.818 66 A HN 0.782 nan 8.150 nan 0.000 0.443 67 G N -0.187 108.610 108.800 -0.004 0.000 2.408 67 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 67 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 67 G C 1.405 176.306 174.900 0.001 0.000 1.150 67 G CA 1.025 46.120 45.100 -0.008 0.000 0.776 67 G HN 0.527 nan 8.290 nan 0.000 0.542 68 N N 0.248 118.962 118.700 0.024 0.000 2.084 68 N HA -0.100 4.640 4.740 0.000 0.000 0.190 68 N C 1.788 177.313 175.510 0.024 0.000 1.030 68 N CA 0.890 53.953 53.050 0.023 0.000 0.849 68 N CB -0.555 37.953 38.487 0.034 0.000 1.012 68 N HN 0.356 nan 8.380 nan 0.000 0.423 69 F N 1.836 121.731 119.950 -0.091 0.000 2.075 69 F HA -0.061 4.466 4.527 0.000 0.000 0.297 69 F C 2.089 177.805 175.800 -0.140 0.000 1.113 69 F CA 1.169 59.104 58.000 -0.109 0.000 1.218 69 F CB -0.397 38.529 39.000 -0.124 0.000 0.984 69 F HN -0.070 nan 8.300 nan 0.000 0.472 70 L N 0.120 121.262 121.223 -0.134 0.000 2.131 70 L HA -0.205 4.135 4.340 0.000 0.000 0.210 70 L C 2.507 179.245 176.870 -0.221 0.000 1.092 70 L CA 1.823 56.478 54.840 -0.308 0.000 0.759 70 L CB -0.859 40.920 42.059 -0.468 0.000 0.903 70 L HN 0.308 nan 8.230 nan 0.000 0.435 71 E N 0.535 120.657 120.200 -0.129 0.000 2.072 71 E HA -0.224 4.126 4.350 0.000 0.000 0.191 71 E C 2.251 178.784 176.600 -0.111 0.000 0.985 71 E CA 1.107 57.463 56.400 -0.074 0.000 0.801 71 E CB 0.038 29.719 29.700 -0.031 0.000 0.750 71 E HN 0.439 nan 8.360 nan 0.000 0.452 72 A N 1.544 124.265 122.820 -0.166 0.000 1.858 72 A HA -0.206 4.114 4.320 0.000 0.000 0.216 72 A C 2.044 179.496 177.584 -0.221 0.000 1.190 72 A CA 1.604 53.535 52.037 -0.176 0.000 0.617 72 A CB -0.536 18.345 19.000 -0.199 0.000 0.827 72 A HN 0.243 nan 8.150 nan 0.000 0.443 73 E N 0.068 120.044 120.200 -0.374 0.000 2.085 73 E HA -0.157 4.193 4.350 0.000 0.000 0.194 73 E C 2.068 178.553 176.600 -0.192 0.000 0.994 73 E CA 0.979 57.169 56.400 -0.349 0.000 0.801 73 E CB -0.466 28.919 29.700 -0.524 0.000 0.743 73 E HN 0.677 nan 8.360 nan 0.000 0.453 74 L N 0.511 121.633 121.223 -0.168 0.000 2.093 74 L HA -0.157 4.183 4.340 0.000 0.000 0.208 74 L C 2.467 179.383 176.870 0.077 0.000 1.085 74 L CA 1.111 55.883 54.840 -0.113 0.000 0.755 74 L CB -0.244 41.701 42.059 -0.190 0.000 0.904 74 L HN 0.061 nan 8.230 nan 0.000 0.435 75 K N -0.200 120.214 120.400 0.024 0.000 2.097 75 K HA -0.136 4.184 4.320 0.000 0.000 0.206 75 K C 1.883 178.510 176.600 0.045 0.000 1.049 75 K CA 1.193 57.511 56.287 0.053 0.000 0.933 75 K CB -0.103 32.403 32.500 0.009 0.000 0.717 75 K HN 0.249 nan 8.250 nan 0.000 0.442 76 N N 1.059 119.761 118.700 0.003 0.000 2.166 76 N HA -0.125 4.615 4.740 0.000 0.000 0.186 76 N C 1.466 176.997 175.510 0.035 0.000 1.019 76 N CA 1.019 54.067 53.050 -0.004 0.000 0.856 76 N CB -0.135 38.325 38.487 -0.045 0.000 0.993 76 N HN 0.155 nan 8.380 nan 0.000 0.426 77 L N -0.401 120.878 121.223 0.092 0.000 2.610 77 L HA 0.116 4.456 4.340 0.000 0.000 0.232 77 L C 1.120 178.080 176.870 0.150 0.000 1.149 77 L CA 0.334 55.273 54.840 0.166 0.000 0.872 77 L CB -0.513 41.727 42.059 0.302 0.000 0.992 77 L HN 0.230 nan 8.230 nan 0.000 0.447 78 G N -0.634 108.230 108.800 0.106 0.000 2.132 78 G HA2 -0.289 3.671 3.960 0.000 0.000 0.234 78 G HA3 -0.289 3.671 3.960 0.000 0.000 0.234 78 G C 0.048 174.930 174.900 -0.031 0.000 0.989 78 G CA -0.480 44.627 45.100 0.011 0.000 0.676 78 G HN 0.166 nan 8.290 nan 0.000 0.522 79 F N 1.054 120.998 119.950 -0.010 0.000 2.375 79 F HA 0.552 5.079 4.527 0.000 0.000 0.333 79 F C 1.215 177.011 175.800 -0.007 0.000 1.104 79 F CA 0.127 58.122 58.000 -0.008 0.000 1.149 79 F CB 1.443 40.432 39.000 -0.017 0.000 1.190 79 F HN -0.069 nan 8.300 nan 0.000 0.533 80 T N 3.293 117.952 114.554 0.175 0.000 2.762 80 T HA 0.402 4.752 4.350 0.000 0.000 0.303 80 T C -0.368 174.406 174.700 0.123 0.000 0.977 80 T CA -0.479 61.683 62.100 0.104 0.000 0.961 80 T CB 0.295 69.198 68.868 0.058 0.000 0.944 80 T HN 0.202 nan 8.240 nan 0.000 0.481 81 V N 5.049 125.019 119.914 0.093 0.000 2.439 81 V HA 0.582 4.702 4.120 0.000 0.000 0.282 81 V C 0.711 176.833 176.094 0.046 0.000 1.039 81 V CA -0.778 61.563 62.300 0.068 0.000 0.913 81 V CB 1.253 33.105 31.823 0.048 0.000 0.983 81 V HN 1.026 nan 8.190 nan 0.000 0.460 82 T N 2.702 117.281 114.554 0.042 0.000 2.887 82 T HA 0.732 5.082 4.350 0.000 0.000 0.288 82 T C -0.536 174.182 174.700 0.030 0.000 1.021 82 T CA -1.029 61.090 62.100 0.032 0.000 1.000 82 T CB 1.897 70.783 68.868 0.029 0.000 1.034 82 T HN 0.538 nan 8.240 nan 0.000 0.467 83 R N 0.789 121.304 120.500 0.026 0.000 2.532 83 R HA 0.701 5.041 4.340 0.000 0.000 0.295 83 R C -0.633 175.681 176.300 0.023 0.000 0.968 83 R CA -0.788 55.328 56.100 0.027 0.000 0.916 83 R CB 1.898 32.212 30.300 0.024 0.000 1.124 83 R HN 0.684 nan 8.270 nan 0.000 0.463 84 S N 2.044 117.758 115.700 0.024 0.000 2.756 84 S HA 0.241 4.711 4.470 0.000 0.000 0.303 84 S C -0.732 173.880 174.600 0.021 0.000 1.135 84 S CA -0.810 57.402 58.200 0.020 0.000 1.066 84 S CB 0.507 63.717 63.200 0.017 0.000 1.008 84 S HN 0.410 nan 8.310 nan 0.000 0.482 85 K N 2.525 122.936 120.400 0.018 0.000 2.489 85 K HA 0.135 4.455 4.320 0.000 0.000 0.278 85 K C 0.269 176.880 176.600 0.019 0.000 1.000 85 K CA 0.203 56.501 56.287 0.019 0.000 1.012 85 K CB 0.357 32.866 32.500 0.016 0.000 0.903 85 K HN 0.568 nan 8.250 nan 0.000 0.485 86 S N 1.772 117.486 115.700 0.023 0.000 2.549 86 S HA 0.075 4.545 4.470 0.000 0.000 0.286 86 S C 0.108 174.723 174.600 0.023 0.000 1.314 86 S CA -0.687 57.527 58.200 0.025 0.000 1.062 86 S CB 0.925 64.144 63.200 0.032 0.000 0.865 86 S HN 0.652 nan 8.310 nan 0.000 0.498 87 A N 2.980 125.815 122.820 0.024 0.000 2.445 87 A HA 0.619 4.939 4.320 0.000 0.000 0.242 87 A C 1.267 178.870 177.584 0.031 0.000 1.075 87 A CA 0.286 52.337 52.037 0.024 0.000 0.777 87 A CB -0.817 18.196 19.000 0.022 0.000 1.013 87 A HN 1.652 nan 8.150 nan 0.000 0.493 88 G N -1.597 107.216 108.800 0.022 0.000 2.528 88 G HA2 0.130 4.090 3.960 0.000 0.000 0.262 88 G HA3 0.130 4.090 3.960 0.000 0.000 0.262 88 G C 0.621 175.528 174.900 0.012 0.000 1.200 88 G CA 0.816 45.925 45.100 0.015 0.000 0.951 88 G HN 2.295 nan 8.290 nan 0.000 0.566 89 L N -0.456 120.771 121.223 0.007 0.000 2.912 89 L HA 0.727 5.067 4.340 0.000 0.000 0.240 89 L C 1.154 178.033 176.870 0.015 0.000 1.262 89 L CA 0.702 55.545 54.840 0.006 0.000 1.058 89 L CB -0.292 41.764 42.059 -0.005 0.000 1.383 89 L HN 1.023 nan 8.230 nan 0.000 0.512 90 V N 0.071 120.002 119.914 0.028 0.000 2.546 90 V HA 0.371 4.492 4.120 0.000 0.000 0.284 90 V C 0.761 176.874 176.094 0.032 0.000 1.050 90 V CA -0.694 61.630 62.300 0.039 0.000 0.981 90 V CB 1.581 33.440 31.823 0.060 0.000 0.990 90 V HN 0.268 nan 8.190 nan 0.000 0.474 91 V N 4.432 124.365 119.914 0.031 0.000 2.614 91 V HA 0.692 4.812 4.120 0.000 0.000 0.291 91 V C 0.835 176.947 176.094 0.030 0.000 1.049 91 V CA 0.912 63.228 62.300 0.027 0.000 1.038 91 V CB 0.317 32.155 31.823 0.025 0.000 0.980 91 V HN 1.391 nan 8.190 nan 0.000 0.481 92 G N 4.040 112.855 108.800 0.026 0.000 2.746 92 G HA2 -0.113 3.847 3.960 0.000 0.000 0.685 92 G HA3 -0.113 3.847 3.960 0.000 0.000 0.685 92 G C -1.039 173.879 174.900 0.029 0.000 1.350 92 G CA -0.659 44.457 45.100 0.027 0.000 0.837 92 G HN 0.683 nan 8.290 nan 0.000 0.564 93 D N 0.647 121.064 120.400 0.030 0.000 2.168 93 D HA 0.423 5.063 4.640 0.000 0.000 0.246 93 D C 0.254 176.580 176.300 0.044 0.000 1.050 93 D CA -0.466 53.553 54.000 0.032 0.000 0.857 93 D CB 0.867 41.684 40.800 0.028 0.000 1.169 93 D HN 0.341 nan 8.370 nan 0.000 0.453 94 N N 1.920 120.647 118.700 0.045 0.000 2.499 94 N HA 0.222 4.962 4.740 0.000 0.000 0.281 94 N C -0.186 175.364 175.510 0.066 0.000 1.098 94 N CA -0.374 52.713 53.050 0.061 0.000 0.979 94 N CB 1.359 39.872 38.487 0.045 0.000 1.121 94 N HN 0.307 nan 8.380 nan 0.000 0.466 95 I N 2.474 123.108 120.570 0.107 0.000 2.331 95 I HA 0.262 4.432 4.170 0.000 0.000 0.292 95 I C 0.073 176.235 176.117 0.075 0.000 0.998 95 I CA -0.615 60.752 61.300 0.113 0.000 1.267 95 I CB 0.764 38.877 38.000 0.188 0.000 1.386 95 I HN 0.022 nan 8.210 nan 0.000 0.476 96 V N 5.537 125.471 119.914 0.033 0.000 2.444 96 V HA 0.721 4.841 4.120 0.000 0.000 0.294 96 V C 0.441 176.539 176.094 0.006 0.000 1.022 96 V CA -0.546 61.750 62.300 -0.007 0.000 0.850 96 V CB 1.802 33.627 31.823 0.003 0.000 0.992 96 V HN 0.923 nan 8.190 nan 0.000 0.426 97 G N 3.823 112.603 108.800 -0.033 0.000 2.452 97 G HA2 0.746 4.706 3.960 0.000 0.000 0.324 97 G HA3 0.746 4.706 3.960 0.000 0.000 0.324 97 G C -1.011 174.042 174.900 0.256 0.000 1.214 97 G CA -0.637 44.501 45.100 0.063 0.000 0.947 97 G HN 0.572 nan 8.290 nan 0.000 0.478 98 K N 0.911 121.541 120.400 0.384 0.000 2.469 98 K HA 0.646 4.966 4.320 0.000 0.000 0.254 98 K C -1.515 175.130 176.600 0.074 0.000 0.939 98 K CA -0.747 55.697 56.287 0.262 0.000 0.812 98 K CB 3.183 35.750 32.500 0.112 0.000 1.301 98 K HN 0.437 nan 8.250 nan 0.000 0.433 99 I N 0.748 121.245 120.570 -0.122 0.000 2.722 99 I HA 0.211 4.381 4.170 0.000 0.000 0.292 99 I C -1.500 174.585 176.117 -0.053 0.000 1.267 99 I CA -0.581 60.536 61.300 -0.305 0.000 1.036 99 I CB 2.056 39.497 38.000 -0.932 0.000 1.281 99 I HN 0.284 nan 8.210 nan 0.000 0.423 100 K N 3.821 124.214 120.400 -0.013 0.000 2.138 100 K HA 0.797 5.117 4.320 0.000 0.000 0.263 100 K C 0.085 176.690 176.600 0.008 0.000 0.965 100 K CA -0.282 56.035 56.287 0.050 0.000 0.868 100 K CB 1.627 34.124 32.500 -0.005 0.000 1.083 100 K HN 0.847 nan 8.250 nan 0.000 0.443 101 G N -0.267 108.471 108.800 -0.102 0.000 2.828 101 G HA2 0.458 4.418 3.960 0.000 0.000 0.244 101 G HA3 0.458 4.418 3.960 0.000 0.000 0.244 101 G C 1.056 175.769 174.900 -0.313 0.000 1.365 101 G CA -0.007 44.749 45.100 -0.574 0.000 1.041 101 G HN 0.659 nan 8.290 nan 0.000 0.560 102 R N -1.468 118.829 120.500 -0.339 0.000 2.189 102 R HA 0.476 4.816 4.340 0.000 0.000 0.218 102 R C 1.267 177.495 176.300 -0.121 0.000 1.074 102 R CA 1.648 57.638 56.100 -0.184 0.000 0.991 102 R CB -0.881 29.321 30.300 -0.163 0.000 0.883 102 R HN 2.398 nan 8.270 nan 0.000 0.457 103 G N -3.637 105.090 108.800 -0.122 0.000 2.318 103 G HA2 0.544 4.504 3.960 0.000 0.000 0.302 103 G HA3 0.544 4.504 3.960 0.000 0.000 0.302 103 G C 0.077 174.972 174.900 -0.008 0.000 1.633 103 G CA 0.001 45.075 45.100 -0.044 0.000 0.965 103 G HN 1.543 nan 8.290 nan 0.000 0.698 104 G N 0.740 109.563 108.800 0.038 0.000 2.334 104 G HA2 0.495 4.455 3.960 0.000 0.000 0.249 104 G HA3 0.495 4.455 3.960 0.000 0.000 0.249 104 G C -1.027 173.936 174.900 0.106 0.000 1.327 104 G CA -0.378 44.768 45.100 0.077 0.000 0.979 104 G HN 0.788 nan 8.290 nan 0.000 0.471 105 K N 0.870 121.358 120.400 0.148 0.000 2.107 105 K HA 0.435 4.755 4.320 0.000 0.000 0.251 105 K C -0.252 176.443 176.600 0.158 0.000 1.012 105 K CA -0.521 55.861 56.287 0.158 0.000 0.920 105 K CB 0.402 33.060 32.500 0.263 0.000 1.033 105 K HN 0.498 nan 8.250 nan 0.000 0.478 106 N N 1.477 120.242 118.700 0.109 0.000 2.399 106 N HA 0.409 5.149 4.740 0.000 0.000 0.295 106 N C -0.395 175.174 175.510 0.099 0.000 1.048 106 N CA -0.427 52.676 53.050 0.087 0.000 0.886 106 N CB 1.273 39.786 38.487 0.044 0.000 1.185 106 N HN 0.276 nan 8.380 nan 0.000 0.487 107 L N 1.170 122.442 121.223 0.082 0.000 2.341 107 L HA 0.598 4.938 4.340 0.000 0.000 0.267 107 L C -0.879 176.021 176.870 0.050 0.000 1.009 107 L CA -1.154 53.742 54.840 0.093 0.000 0.819 107 L CB 2.055 44.159 42.059 0.075 0.000 1.323 107 L HN 0.223 nan 8.230 nan 0.000 0.425 108 L N 2.915 124.172 121.223 0.056 0.000 2.406 108 L HA 0.576 4.916 4.340 0.000 0.000 0.272 108 L C -1.365 175.531 176.870 0.043 0.000 0.980 108 L CA -0.097 54.758 54.840 0.025 0.000 0.831 108 L CB 1.603 43.671 42.059 0.016 0.000 1.253 108 L HN 0.392 nan 8.230 nan 0.000 0.406 109 L N 5.865 127.092 121.223 0.007 0.000 2.313 109 L HA 0.614 4.954 4.340 0.000 0.000 0.283 109 L C -0.415 176.430 176.870 -0.042 0.000 1.013 109 L CA -0.453 54.434 54.840 0.079 0.000 0.816 109 L CB 1.710 43.758 42.059 -0.020 0.000 1.236 109 L HN 0.649 nan 8.230 nan 0.000 0.419 110 M N 2.374 122.033 119.600 0.098 0.000 2.535 110 M HA 0.605 5.085 4.480 0.000 0.000 0.314 110 M C -0.462 175.910 176.300 0.121 0.000 1.153 110 M CA -0.334 54.978 55.300 0.019 0.000 0.924 110 M CB 2.429 35.053 32.600 0.040 0.000 1.710 110 M HN 0.571 nan 8.290 nan 0.000 0.451 111 S N 0.285 116.028 115.700 0.071 0.000 2.565 111 S HA 0.494 4.964 4.470 0.000 0.000 0.274 111 S C -1.894 172.854 174.600 0.248 0.000 1.144 111 S CA -0.855 57.445 58.200 0.166 0.000 0.849 111 S CB 0.969 64.289 63.200 0.199 0.000 1.103 111 S HN 0.850 nan 8.310 nan 0.000 0.455 112 H N 1.616 120.787 119.070 0.168 0.000 2.472 112 H HA 0.651 5.207 4.556 0.000 0.000 0.338 112 H C 0.885 176.277 175.328 0.106 0.000 1.133 112 H CA -0.875 55.255 56.048 0.136 0.000 1.216 112 H CB 0.737 30.549 29.762 0.084 0.000 1.497 112 H HN 0.521 nan 8.280 nan 0.000 0.500 113 M N 0.720 120.435 119.600 0.192 0.000 2.288 113 M HA -0.030 4.450 4.480 0.000 0.000 0.266 113 M C 0.131 176.506 176.300 0.126 0.000 1.072 113 M CA 0.471 55.815 55.300 0.073 0.000 1.132 113 M CB 0.057 32.678 32.600 0.035 0.000 1.386 113 M HN 0.764 nan 8.290 nan 0.000 0.432 114 D N 1.406 121.946 120.400 0.233 0.000 2.344 114 D HA 0.145 4.785 4.640 0.000 0.000 0.244 114 D C 0.070 176.527 176.300 0.262 0.000 1.134 114 D CA 0.048 54.165 54.000 0.195 0.000 0.930 114 D CB 0.887 41.758 40.800 0.118 0.000 1.175 114 D HN 0.119 nan 8.370 nan 0.000 0.437 115 T N -3.266 111.393 114.554 0.175 0.000 2.888 115 T HA 0.410 4.760 4.350 0.000 0.000 0.288 115 T C 0.897 175.643 174.700 0.076 0.000 1.063 115 T CA -0.431 61.785 62.100 0.194 0.000 1.010 115 T CB 1.070 70.118 68.868 0.301 0.000 1.214 115 T HN 0.437 nan 8.240 nan 0.000 0.533 116 V N -1.487 118.383 119.914 -0.072 0.000 3.577 116 V HA 0.409 4.529 4.120 0.000 0.000 0.294 116 V C -0.349 175.568 176.094 -0.294 0.000 1.317 116 V CA -0.294 61.856 62.300 -0.250 0.000 1.169 116 V CB -2.202 29.322 31.823 -0.498 0.000 1.011 116 V HN 0.708 nan 8.190 nan 0.000 0.426 117 Y N 0.199 120.480 120.300 -0.033 0.000 2.374 117 Y HA 0.688 5.238 4.550 0.000 0.000 0.322 117 Y C 0.460 176.355 175.900 -0.008 0.000 1.275 117 Y CA -0.888 57.202 58.100 -0.017 0.000 1.307 117 Y CB 1.012 39.471 38.460 -0.003 0.000 1.282 117 Y HN 0.059 nan 8.280 nan 0.000 0.509 118 L N 1.643 122.971 121.223 0.176 0.000 2.375 118 L HA 0.528 4.868 4.340 0.000 0.000 0.268 118 L C 0.339 177.262 176.870 0.088 0.000 1.058 118 L CA -1.226 53.671 54.840 0.095 0.000 0.803 118 L CB 0.676 42.773 42.059 0.063 0.000 1.212 118 L HN 0.673 nan 8.230 nan 0.000 0.451 119 K N 0.634 121.067 120.400 0.054 0.000 2.485 119 K HA 0.399 4.719 4.320 0.000 0.000 0.277 119 K C 1.005 177.624 176.600 0.032 0.000 0.990 119 K CA 0.388 56.697 56.287 0.036 0.000 0.994 119 K CB -0.291 32.223 32.500 0.023 0.000 0.906 119 K HN 1.006 nan 8.250 nan 0.000 0.488 120 G N 0.891 109.703 108.800 0.020 0.000 2.175 120 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 120 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 120 G C 1.063 175.972 174.900 0.016 0.000 0.982 120 G CA 0.698 45.807 45.100 0.015 0.000 0.641 120 G HN 1.303 nan 8.290 nan 0.000 0.527 121 I N 1.011 121.593 120.570 0.021 0.000 2.264 121 I HA -0.008 4.162 4.170 0.000 0.000 0.248 121 I C 2.569 178.671 176.117 -0.025 0.000 1.111 121 I CA 1.821 63.128 61.300 0.011 0.000 1.382 121 I CB -0.276 37.726 38.000 0.003 0.000 1.060 121 I HN 0.383 nan 8.210 nan 0.000 0.418 122 L N 0.209 121.413 121.223 -0.033 0.000 2.127 122 L HA -0.234 4.106 4.340 0.000 0.000 0.211 122 L C 2.585 179.450 176.870 -0.009 0.000 1.089 122 L CA 1.360 56.184 54.840 -0.027 0.000 0.757 122 L CB -0.932 41.112 42.059 -0.024 0.000 0.899 122 L HN 0.347 nan 8.230 nan 0.000 0.434 123 A N 0.179 122.997 122.820 -0.004 0.000 2.015 123 A HA -0.178 4.142 4.320 0.000 0.000 0.219 123 A C 2.561 180.146 177.584 0.002 0.000 1.163 123 A CA 2.107 54.145 52.037 0.001 0.000 0.646 123 A CB -0.468 18.534 19.000 0.003 0.000 0.806 123 A HN 0.394 nan 8.150 nan 0.000 0.448 124 K N -0.965 119.438 120.400 0.005 0.000 2.168 124 K HA 0.630 4.950 4.320 0.000 0.000 0.201 124 K C 0.995 177.598 176.600 0.005 0.000 1.049 124 K CA 1.160 57.453 56.287 0.009 0.000 0.974 124 K CB -0.530 31.984 32.500 0.024 0.000 0.792 124 K HN 1.114 nan 8.250 nan 0.000 0.463 125 A N 2.552 125.372 122.820 -0.001 0.000 2.709 125 A HA 0.554 4.874 4.320 0.000 0.000 0.332 125 A C -2.913 174.670 177.584 -0.002 0.000 1.241 125 A CA -1.546 50.489 52.037 -0.003 0.000 0.782 125 A CB 0.698 19.700 19.000 0.003 0.000 1.109 125 A HN 0.269 nan 8.150 nan 0.000 0.472 126 P HA 0.302 nan 4.420 nan 0.000 0.278 126 P C -0.321 177.033 177.300 0.090 0.000 1.258 126 P CA -0.512 62.616 63.100 0.047 0.000 0.811 126 P CB 0.741 32.462 31.700 0.035 0.000 1.063 127 F N 2.381 122.330 119.950 -0.002 0.000 2.538 127 F HA 0.256 4.783 4.527 0.000 0.000 0.371 127 F C 0.811 176.634 175.800 0.039 0.000 1.087 127 F CA 0.378 58.394 58.000 0.026 0.000 1.250 127 F CB 0.407 39.408 39.000 0.000 0.000 1.110 127 F HN 0.360 nan 8.300 nan 0.000 0.570 128 R N 4.243 124.348 120.500 -0.659 0.000 2.663 128 R HA 0.745 5.085 4.340 0.000 0.000 0.267 128 R C -2.549 173.467 176.300 -0.472 0.000 1.038 128 R CA -1.083 54.760 56.100 -0.429 0.000 0.886 128 R CB 1.444 31.636 30.300 -0.180 0.000 1.249 128 R HN 0.412 nan 8.270 nan 0.000 0.463 129 V N 1.346 121.103 119.914 -0.262 0.000 2.540 129 V HA 0.489 4.609 4.120 0.000 0.000 0.302 129 V C -0.561 175.505 176.094 -0.046 0.000 1.035 129 V CA -0.576 61.639 62.300 -0.143 0.000 0.873 129 V CB 1.667 33.436 31.823 -0.089 0.000 0.992 129 V HN 0.787 nan 8.190 nan 0.000 0.428 130 E N 2.728 122.930 120.200 0.003 0.000 2.302 130 E HA 0.533 4.883 4.350 0.000 0.000 0.263 130 E C 0.490 177.080 176.600 -0.016 0.000 0.897 130 E CA 0.222 56.623 56.400 0.001 0.000 0.809 130 E CB 2.013 31.726 29.700 0.023 0.000 1.270 130 E HN 0.982 nan 8.360 nan 0.000 0.410 131 G N 2.698 111.482 108.800 -0.027 0.000 2.583 131 G HA2 -0.480 3.480 3.960 0.000 0.000 0.292 131 G HA3 -0.480 3.480 3.960 0.000 0.000 0.292 131 G C 0.592 175.467 174.900 -0.041 0.000 1.203 131 G CA 0.421 45.499 45.100 -0.035 0.000 0.987 131 G HN 0.671 nan 8.290 nan 0.000 0.554 132 D N 1.158 121.524 120.400 -0.057 0.000 2.325 132 D HA 0.495 5.135 4.640 0.000 0.000 0.234 132 D C 0.838 177.088 176.300 -0.083 0.000 1.122 132 D CA 1.507 55.477 54.000 -0.051 0.000 0.850 132 D CB -0.276 40.502 40.800 -0.037 0.000 0.921 132 D HN 0.661 nan 8.370 nan 0.000 0.513 133 K N -0.699 119.622 120.400 -0.132 0.000 2.371 133 K HA 0.731 5.051 4.320 0.000 0.000 0.251 133 K C -1.126 175.371 176.600 -0.172 0.000 0.934 133 K CA -0.746 55.398 56.287 -0.238 0.000 0.798 133 K CB 2.583 34.728 32.500 -0.592 0.000 1.204 133 K HN 0.162 nan 8.250 nan 0.000 0.427 134 A N 2.879 125.600 122.820 -0.166 0.000 2.311 134 A HA 0.516 4.836 4.320 0.000 0.000 0.306 134 A C -1.513 175.975 177.584 -0.161 0.000 1.189 134 A CA -0.569 51.375 52.037 -0.155 0.000 0.791 134 A CB 0.224 19.203 19.000 -0.036 0.000 1.172 134 A HN 0.626 nan 8.150 nan 0.000 0.481 135 Y N 1.088 121.280 120.300 -0.180 0.000 2.320 135 Y HA 0.623 5.173 4.550 0.000 0.000 0.324 135 Y C 1.048 176.911 175.900 -0.062 0.000 1.190 135 Y CA 0.559 58.635 58.100 -0.040 0.000 1.215 135 Y CB 2.186 40.616 38.460 -0.050 0.000 1.221 135 Y HN 1.028 nan 8.280 nan 0.000 0.486 136 G N 2.504 111.421 108.800 0.194 0.000 2.405 136 G HA2 0.259 4.219 3.960 0.000 0.000 0.303 136 G HA3 0.259 4.219 3.960 0.000 0.000 0.303 136 G C -3.467 171.445 174.900 0.020 0.000 1.644 136 G CA -1.368 43.816 45.100 0.139 0.000 0.899 136 G HN 0.208 nan 8.290 nan 0.000 0.667 137 P HA 0.340 nan 4.420 nan 0.000 0.264 137 P C 1.100 178.244 177.300 -0.260 0.000 1.229 137 P CA 1.892 64.638 63.100 -0.590 0.000 0.780 137 P CB 0.874 32.056 31.700 -0.864 0.000 0.808 138 G N 3.628 112.442 108.800 0.022 0.000 2.179 138 G HA2 -0.342 3.619 3.960 0.000 0.000 0.260 138 G HA3 -0.342 3.619 3.960 0.000 0.000 0.260 138 G C 0.908 175.847 174.900 0.065 0.000 0.977 138 G CA 0.148 45.329 45.100 0.134 0.000 0.641 138 G HN 0.542 nan 8.290 nan 0.000 0.533 139 I N 0.297 120.910 120.570 0.071 0.000 2.264 139 I HA -0.004 4.167 4.170 0.000 0.000 0.248 139 I C 2.718 178.865 176.117 0.050 0.000 1.111 139 I CA 2.522 63.871 61.300 0.081 0.000 1.382 139 I CB -0.072 38.009 38.000 0.135 0.000 1.060 139 I HN 0.405 nan 8.210 nan 0.000 0.418 140 A N -1.032 121.812 122.820 0.040 0.000 1.901 140 A HA -0.059 4.261 4.320 0.000 0.000 0.210 140 A C 0.887 178.379 177.584 -0.154 0.000 1.208 140 A CA 0.794 52.805 52.037 -0.043 0.000 0.644 140 A CB -0.112 18.874 19.000 -0.023 0.000 0.863 140 A HN 0.425 nan 8.150 nan 0.000 0.454 141 D N -0.187 120.143 120.400 -0.116 0.000 2.462 141 D HA 0.426 5.066 4.640 0.000 0.000 0.249 141 D C -1.243 175.070 176.300 0.021 0.000 1.117 141 D CA -0.227 53.712 54.000 -0.102 0.000 0.900 141 D CB 0.822 41.581 40.800 -0.069 0.000 1.039 141 D HN 0.078 nan 8.370 nan 0.000 0.516 142 D N 2.501 122.816 120.400 -0.141 0.000 2.740 142 D HA 0.083 4.723 4.640 0.000 0.000 0.301 142 D C 0.890 177.083 176.300 -0.178 0.000 1.408 142 D CA -0.172 53.658 54.000 -0.283 0.000 0.808 142 D CB 0.510 40.861 40.800 -0.748 0.000 1.128 142 D HN 0.130 nan 8.370 nan 0.000 0.465 143 K N -0.337 120.009 120.400 -0.090 0.000 2.147 143 K HA -0.018 4.302 4.320 0.000 0.000 0.205 143 K C 1.950 178.534 176.600 -0.026 0.000 1.049 143 K CA 1.063 57.313 56.287 -0.062 0.000 0.936 143 K CB -0.389 32.086 32.500 -0.041 0.000 0.722 143 K HN 0.255 nan 8.250 nan 0.000 0.446 144 G N 1.313 110.107 108.800 -0.009 0.000 2.442 144 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 144 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 144 G C 1.684 176.607 174.900 0.038 0.000 1.141 144 G CA 1.067 46.183 45.100 0.027 0.000 0.763 144 G HN 0.429 nan 8.290 nan 0.000 0.554 145 G N 0.510 109.323 108.800 0.022 0.000 2.422 145 G HA2 -0.168 3.793 3.960 0.000 0.000 0.218 145 G HA3 -0.168 3.793 3.960 0.000 0.000 0.218 145 G C 1.629 176.533 174.900 0.006 0.000 1.140 145 G CA 0.928 46.073 45.100 0.075 0.000 0.775 145 G HN 0.566 nan 8.290 nan 0.000 0.545 146 N N 0.883 119.592 118.700 0.014 0.000 2.084 146 N HA -0.062 4.678 4.740 0.000 0.000 0.190 146 N C 2.593 178.110 175.510 0.010 0.000 1.030 146 N CA 0.872 53.942 53.050 0.034 0.000 0.849 146 N CB -0.154 38.267 38.487 -0.110 0.000 1.012 146 N HN 0.341 nan 8.380 nan 0.000 0.423 147 A N 1.056 123.895 122.820 0.032 0.000 1.877 147 A HA -0.088 4.232 4.320 0.000 0.000 0.216 147 A C 2.459 180.121 177.584 0.130 0.000 1.186 147 A CA 1.136 53.245 52.037 0.121 0.000 0.620 147 A CB -0.857 18.233 19.000 0.150 0.000 0.822 147 A HN 0.095 nan 8.150 nan 0.000 0.443 148 V N 0.357 120.304 119.914 0.057 0.000 2.332 148 V HA -0.301 3.819 4.120 0.000 0.000 0.248 148 V C 2.438 178.463 176.094 -0.114 0.000 1.055 148 V CA 2.142 64.461 62.300 0.033 0.000 1.038 148 V CB -0.686 31.194 31.823 0.095 0.000 0.651 148 V HN 0.573 nan 8.190 nan 0.000 0.450 149 I N -0.664 119.711 120.570 -0.326 0.000 2.179 149 I HA -0.265 3.905 4.170 0.000 0.000 0.242 149 I C 2.356 178.352 176.117 -0.201 0.000 1.088 149 I CA 1.625 62.664 61.300 -0.436 0.000 1.357 149 I CB -0.344 37.345 38.000 -0.518 0.000 1.051 149 I HN 0.262 nan 8.210 nan 0.000 0.409 150 L N -0.217 120.925 121.223 -0.135 0.000 1.989 150 L HA -0.261 4.079 4.340 0.000 0.000 0.211 150 L C 2.737 179.472 176.870 -0.225 0.000 1.071 150 L CA 1.449 56.172 54.840 -0.195 0.000 0.749 150 L CB -1.011 40.889 42.059 -0.264 0.000 0.890 150 L HN 0.375 nan 8.230 nan 0.000 0.431 151 H N -1.028 118.028 119.070 -0.023 0.000 2.462 151 H HA -0.077 4.479 4.556 0.000 0.000 0.292 151 H C 2.327 177.658 175.328 0.006 0.000 1.049 151 H CA 1.662 57.711 56.048 0.001 0.000 1.334 151 H CB -0.112 29.656 29.762 0.010 0.000 1.404 151 H HN 0.315 nan 8.280 nan 0.000 0.544 152 T N 1.326 115.927 114.554 0.077 0.000 2.777 152 T HA -0.049 4.301 4.350 0.000 0.000 0.266 152 T C 2.401 177.124 174.700 0.037 0.000 1.040 152 T CA 0.537 62.667 62.100 0.049 0.000 1.141 152 T CB -0.201 68.681 68.868 0.022 0.000 0.868 152 T HN 0.184 nan 8.240 nan 0.000 0.444 153 L N 0.949 122.180 121.223 0.013 0.000 2.141 153 L HA -0.109 4.231 4.340 0.000 0.000 0.209 153 L C 2.848 179.766 176.870 0.080 0.000 1.094 153 L CA 1.004 55.877 54.840 0.055 0.000 0.763 153 L CB -0.496 41.608 42.059 0.075 0.000 0.908 153 L HN 0.146 nan 8.230 nan 0.000 0.437 154 K N 0.634 121.066 120.400 0.053 0.000 2.025 154 K HA -0.099 4.221 4.320 0.000 0.000 0.207 154 K C 1.990 178.661 176.600 0.119 0.000 1.049 154 K CA 1.024 57.353 56.287 0.070 0.000 0.933 154 K CB -0.532 31.999 32.500 0.051 0.000 0.714 154 K HN 0.350 nan 8.250 nan 0.000 0.438 155 L N 0.510 121.814 121.223 0.135 0.000 2.012 155 L HA -0.131 4.209 4.340 0.000 0.000 0.210 155 L C 2.639 179.639 176.870 0.217 0.000 1.073 155 L CA 1.721 56.672 54.840 0.184 0.000 0.748 155 L CB -0.559 41.559 42.059 0.098 0.000 0.891 155 L HN 0.250 nan 8.230 nan 0.000 0.431 156 L N -0.273 121.033 121.223 0.137 0.000 2.131 156 L HA -0.234 4.106 4.340 0.000 0.000 0.210 156 L C 2.687 179.650 176.870 0.155 0.000 1.092 156 L CA 1.292 56.217 54.840 0.141 0.000 0.759 156 L CB -0.575 41.550 42.059 0.109 0.000 0.903 156 L HN 0.318 nan 8.230 nan 0.000 0.435 157 K N 0.823 121.301 120.400 0.129 0.000 2.001 157 K HA -0.188 4.132 4.320 0.000 0.000 0.208 157 K C 1.916 178.555 176.600 0.064 0.000 1.048 157 K CA 1.433 57.774 56.287 0.090 0.000 0.932 157 K CB 0.013 32.556 32.500 0.072 0.000 0.715 157 K HN 0.269 nan 8.250 nan 0.000 0.437 158 E N -0.664 119.580 120.200 0.074 0.000 2.130 158 E HA -0.205 4.145 4.350 0.000 0.000 0.196 158 E C 0.993 177.471 176.600 -0.203 0.000 0.998 158 E CA 1.386 57.760 56.400 -0.044 0.000 0.806 158 E CB -0.023 29.678 29.700 0.002 0.000 0.738 158 E HN 0.411 nan 8.360 nan 0.000 0.459 159 Y N -0.602 119.713 120.300 0.024 0.000 2.571 159 Y HA 0.266 4.816 4.550 0.000 0.000 0.275 159 Y C 1.242 177.151 175.900 0.015 0.000 1.179 159 Y CA 0.197 58.308 58.100 0.019 0.000 1.242 159 Y CB 0.885 39.357 38.460 0.020 0.000 1.126 159 Y HN 0.035 nan 8.280 nan 0.000 0.524 160 G N 0.649 109.500 108.800 0.086 0.000 2.249 160 G HA2 -0.282 3.678 3.960 0.000 0.000 0.273 160 G HA3 -0.282 3.678 3.960 0.000 0.000 0.273 160 G C -0.116 174.820 174.900 0.060 0.000 1.036 160 G CA 0.296 45.427 45.100 0.052 0.000 0.824 160 G HN 0.151 nan 8.290 nan 0.000 0.504 161 V N 0.061 120.035 119.914 0.100 0.000 2.470 161 V HA 0.420 4.540 4.120 0.000 0.000 0.276 161 V C 1.296 177.436 176.094 0.077 0.000 1.040 161 V CA 0.499 62.857 62.300 0.097 0.000 1.008 161 V CB 1.081 32.988 31.823 0.139 0.000 0.990 161 V HN 0.338 nan 8.190 nan 0.000 0.477 162 R N 1.283 121.735 120.500 -0.079 0.000 2.566 162 R HA 0.183 4.523 4.340 0.000 0.000 0.388 162 R C -0.219 175.734 176.300 -0.578 0.000 0.989 162 R CA -0.564 55.306 56.100 -0.382 0.000 1.164 162 R CB 0.191 30.335 30.300 -0.260 0.000 1.459 162 R HN 0.835 nan 8.270 nan 0.000 0.553 163 D N 2.208 122.448 120.400 -0.266 0.000 2.483 163 D HA 0.260 4.900 4.640 0.000 0.000 0.220 163 D C -0.544 175.748 176.300 -0.013 0.000 1.173 163 D CA 0.293 54.200 54.000 -0.156 0.000 0.964 163 D CB 0.210 40.989 40.800 -0.034 0.000 1.046 163 D HN 0.441 nan 8.370 nan 0.000 0.517 164 Y N -2.447 117.857 120.300 0.005 0.000 2.732 164 Y HA 0.423 4.973 4.550 0.000 0.000 0.342 164 Y C 0.590 176.495 175.900 0.010 0.000 1.203 164 Y CA -1.390 56.721 58.100 0.017 0.000 1.092 164 Y CB 0.352 38.825 38.460 0.021 0.000 1.345 164 Y HN 0.005 nan 8.280 nan 0.000 0.458 165 G N 0.540 109.505 108.800 0.274 0.000 2.670 165 G HA2 0.394 4.354 3.960 0.000 0.000 0.215 165 G HA3 0.394 4.354 3.960 0.000 0.000 0.215 165 G C -0.515 174.533 174.900 0.246 0.000 1.359 165 G CA 0.699 45.902 45.100 0.171 0.000 0.897 165 G HN 0.679 nan 8.290 nan 0.000 0.552 166 T N 0.365 115.034 114.554 0.191 0.000 2.861 166 T HA 0.604 4.954 4.350 0.000 0.000 0.287 166 T C -0.824 173.915 174.700 0.066 0.000 1.003 166 T CA -0.211 61.971 62.100 0.137 0.000 0.977 166 T CB 2.154 71.068 68.868 0.076 0.000 0.996 166 T HN 0.131 nan 8.240 nan 0.000 0.448 167 I N 2.702 123.272 120.570 0.001 0.000 2.389 167 I HA 0.343 4.513 4.170 0.000 0.000 0.288 167 I C -0.099 176.086 176.117 0.114 0.000 0.999 167 I CA -0.586 60.695 61.300 -0.032 0.000 1.129 167 I CB 1.759 39.639 38.000 -0.201 0.000 1.288 167 I HN 0.527 nan 8.210 nan 0.000 0.444 168 T N 5.736 120.333 114.554 0.071 0.000 2.779 168 T HA 0.453 4.803 4.350 0.000 0.000 0.280 168 T C -0.209 174.465 174.700 -0.044 0.000 0.987 168 T CA -0.448 61.687 62.100 0.058 0.000 0.966 168 T CB 1.935 70.816 68.868 0.021 0.000 0.933 168 T HN 0.135 nan 8.240 nan 0.000 0.442 169 V N 4.748 124.573 119.914 -0.149 0.000 2.398 169 V HA 0.534 4.654 4.120 0.000 0.000 0.286 169 V C -0.301 175.535 176.094 -0.429 0.000 1.026 169 V CA -0.812 61.243 62.300 -0.407 0.000 0.868 169 V CB 1.589 33.011 31.823 -0.669 0.000 0.982 169 V HN 0.732 nan 8.190 nan 0.000 0.443 170 L N 5.606 126.545 121.223 -0.474 0.000 2.372 170 L HA 0.643 4.983 4.340 0.000 0.000 0.274 170 L C -1.647 174.996 176.870 -0.377 0.000 0.988 170 L CA -0.297 54.355 54.840 -0.315 0.000 0.833 170 L CB 1.194 43.171 42.059 -0.137 0.000 1.236 170 L HN 0.495 nan 8.230 nan 0.000 0.410 171 F N 4.498 124.428 119.950 -0.032 0.000 2.375 171 F HA 0.418 4.946 4.527 0.000 0.000 0.361 171 F C 0.306 176.113 175.800 0.012 0.000 1.117 171 F CA -0.958 57.032 58.000 -0.016 0.000 1.037 171 F CB 1.156 40.133 39.000 -0.039 0.000 1.192 171 F HN 0.511 nan 8.300 nan 0.000 0.452 172 N N -0.281 118.547 118.700 0.213 0.000 2.477 172 N HA 0.270 5.010 4.740 0.000 0.000 0.284 172 N C 0.528 176.124 175.510 0.143 0.000 1.182 172 N CA -0.518 52.615 53.050 0.139 0.000 0.949 172 N CB 1.122 39.660 38.487 0.085 0.000 1.204 172 N HN 0.493 nan 8.380 nan 0.000 0.526 173 T N -4.513 110.096 114.554 0.093 0.000 3.044 173 T HA 0.048 4.398 4.350 0.000 0.000 0.250 173 T C -0.004 174.733 174.700 0.062 0.000 1.081 173 T CA 0.273 62.422 62.100 0.080 0.000 1.040 173 T CB -0.374 68.529 68.868 0.059 0.000 0.962 173 T HN 0.667 nan 8.240 nan 0.000 0.506 174 D N -0.028 120.395 120.400 0.038 0.000 2.760 174 D HA 0.119 4.759 4.640 0.000 0.000 0.314 174 D C 1.127 177.396 176.300 -0.051 0.000 1.464 174 D CA -0.417 53.590 54.000 0.011 0.000 0.797 174 D CB -0.081 40.742 40.800 0.038 0.000 1.149 174 D HN 0.156 nan 8.370 nan 0.000 0.455 175 E N 1.322 121.447 120.200 -0.125 0.000 2.118 175 E HA -0.193 4.157 4.350 0.000 0.000 0.195 175 E C 0.955 177.420 176.600 -0.225 0.000 0.992 175 E CA 0.971 57.230 56.400 -0.235 0.000 0.804 175 E CB 0.279 29.677 29.700 -0.504 0.000 0.741 175 E HN 0.310 nan 8.360 nan 0.000 0.458 176 E N -0.085 119.982 120.200 -0.220 0.000 2.409 176 E HA -0.072 4.278 4.350 0.000 0.000 0.198 176 E C 0.749 177.340 176.600 -0.015 0.000 1.024 176 E CA 0.466 56.808 56.400 -0.096 0.000 0.861 176 E CB 0.098 29.755 29.700 -0.072 0.000 0.788 176 E HN -0.057 nan 8.360 nan 0.000 0.521 177 K N -0.531 119.869 120.400 0.000 0.000 3.045 177 K HA 0.332 4.652 4.320 0.000 0.000 0.211 177 K C 0.675 177.334 176.600 0.098 0.000 1.141 177 K CA 0.335 56.672 56.287 0.083 0.000 1.036 177 K CB 0.371 32.939 32.500 0.113 0.000 0.851 177 K HN 0.354 nan 8.250 nan 0.000 0.462 178 G N 0.354 109.123 108.800 -0.051 0.000 2.184 178 G HA2 -0.335 3.625 3.960 0.000 0.000 0.264 178 G HA3 -0.335 3.625 3.960 0.000 0.000 0.264 178 G C 0.389 174.982 174.900 -0.511 0.000 0.975 178 G CA 0.363 45.275 45.100 -0.313 0.000 0.642 178 G HN 0.809 nan 8.290 nan 0.000 0.536 179 S N -1.714 113.823 115.700 -0.271 0.000 3.641 179 S HA -0.262 4.208 4.470 0.000 0.000 0.346 179 S C 1.219 175.621 174.600 -0.330 0.000 1.074 179 S CA 1.254 59.316 58.200 -0.232 0.000 1.026 179 S CB -1.749 61.347 63.200 -0.173 0.000 0.908 179 S HN 0.794 nan 8.310 nan 0.000 0.479 180 F N 1.003 120.923 119.950 -0.050 0.000 2.171 180 F HA 0.049 4.576 4.527 0.000 0.000 0.300 180 F C 2.532 178.288 175.800 -0.072 0.000 1.090 180 F CA 1.360 59.321 58.000 -0.065 0.000 1.293 180 F CB -0.645 38.342 39.000 -0.020 0.000 1.013 180 F HN 0.476 nan 8.300 nan 0.000 0.486 181 G N -1.397 107.468 108.800 0.107 0.000 2.623 181 G HA2 -0.068 3.893 3.960 0.000 0.000 0.214 181 G HA3 -0.068 3.893 3.960 0.000 0.000 0.214 181 G C 1.427 176.326 174.900 -0.002 0.000 1.138 181 G CA 0.851 45.982 45.100 0.052 0.000 0.794 181 G HN 0.435 nan 8.290 nan 0.000 0.535 182 S N -0.582 115.090 115.700 -0.047 0.000 2.520 182 S HA 0.154 4.624 4.470 0.000 0.000 0.219 182 S C 1.897 176.419 174.600 -0.130 0.000 1.028 182 S CA 0.180 58.343 58.200 -0.062 0.000 0.921 182 S CB 0.078 63.259 63.200 -0.032 0.000 0.844 182 S HN 0.306 nan 8.310 nan 0.000 0.495 183 R N 2.110 122.459 120.500 -0.252 0.000 2.140 183 R HA -0.222 4.118 4.340 0.000 0.000 0.250 183 R C 0.959 177.097 176.300 -0.271 0.000 1.150 183 R CA 2.333 58.157 56.100 -0.461 0.000 0.966 183 R CB -0.715 29.131 30.300 -0.757 0.000 0.869 183 R HN 0.385 nan 8.270 nan 0.000 0.445 184 D N 0.582 120.888 120.400 -0.156 0.000 2.117 184 D HA -0.151 4.489 4.640 0.000 0.000 0.198 184 D C 1.964 178.233 176.300 -0.052 0.000 0.982 184 D CA 0.916 54.867 54.000 -0.082 0.000 0.828 184 D CB -0.209 40.565 40.800 -0.044 0.000 0.967 184 D HN 0.216 nan 8.370 nan 0.000 0.464 185 L N 1.194 122.388 121.223 -0.048 0.000 2.017 185 L HA -0.105 4.235 4.340 0.000 0.000 0.208 185 L C 2.216 179.071 176.870 -0.025 0.000 1.073 185 L CA 1.268 56.092 54.840 -0.027 0.000 0.745 185 L CB -0.528 41.519 42.059 -0.019 0.000 0.894 185 L HN -0.048 nan 8.230 nan 0.000 0.432 186 I N -0.729 119.819 120.570 -0.037 0.000 2.208 186 I HA -0.369 3.801 4.170 0.000 0.000 0.245 186 I C 2.494 178.611 176.117 -0.001 0.000 1.097 186 I CA 1.619 62.908 61.300 -0.018 0.000 1.363 186 I CB -0.325 37.667 38.000 -0.014 0.000 1.051 186 I HN 0.442 nan 8.210 nan 0.000 0.413 187 Q N -0.244 119.553 119.800 -0.005 0.000 2.172 187 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 187 Q C 2.259 178.265 176.000 0.010 0.000 0.964 187 Q CA 1.536 57.349 55.803 0.017 0.000 0.855 187 Q CB -0.143 28.608 28.738 0.022 0.000 0.918 187 Q HN 0.448 nan 8.270 nan 0.000 0.444 188 E N 1.169 121.369 120.200 -0.000 0.000 2.051 188 E HA -0.201 4.149 4.350 0.000 0.000 0.192 188 E C 1.732 178.334 176.600 0.002 0.000 0.991 188 E CA 1.289 57.690 56.400 0.001 0.000 0.799 188 E CB -0.079 29.620 29.700 -0.002 0.000 0.748 188 E HN 0.384 nan 8.360 nan 0.000 0.449 189 E N -0.041 120.159 120.200 -0.000 0.000 2.107 189 E HA 0.028 4.378 4.350 0.000 0.000 0.191 189 E C 2.224 178.825 176.600 0.001 0.000 0.982 189 E CA 1.123 57.523 56.400 -0.000 0.000 0.809 189 E CB -0.687 29.009 29.700 -0.006 0.000 0.756 189 E HN 0.511 nan 8.360 nan 0.000 0.459 190 A N 1.470 124.293 122.820 0.004 0.000 1.940 190 A HA -0.195 4.125 4.320 0.000 0.000 0.219 190 A C 2.337 179.921 177.584 0.001 0.000 1.176 190 A CA 1.698 53.739 52.037 0.007 0.000 0.631 190 A CB -0.352 18.658 19.000 0.017 0.000 0.814 190 A HN 0.124 nan 8.150 nan 0.000 0.446 191 K N -0.467 119.935 120.400 0.003 0.000 2.148 191 K HA 0.076 4.396 4.320 0.000 0.000 0.204 191 K C 1.797 178.391 176.600 -0.009 0.000 1.050 191 K CA 1.251 57.537 56.287 -0.002 0.000 0.942 191 K CB -0.769 31.734 32.500 0.004 0.000 0.724 191 K HN 0.674 nan 8.250 nan 0.000 0.446 192 L N -0.129 121.090 121.223 -0.006 0.000 2.418 192 L HA 0.209 4.549 4.340 0.000 0.000 0.218 192 L C 1.246 178.109 176.870 -0.011 0.000 1.125 192 L CA 0.130 54.967 54.840 -0.005 0.000 0.835 192 L CB -0.363 41.698 42.059 0.003 0.000 0.953 192 L HN 0.175 nan 8.230 nan 0.000 0.454 193 A N -0.572 122.238 122.820 -0.017 0.000 2.256 193 A HA 0.270 4.590 4.320 0.000 0.000 0.318 193 A C 0.311 177.842 177.584 -0.089 0.000 1.103 193 A CA -0.487 51.535 52.037 -0.026 0.000 0.860 193 A CB 0.639 19.639 19.000 -0.001 0.000 1.182 193 A HN 0.057 nan 8.150 nan 0.000 0.501 194 D N -1.520 118.788 120.400 -0.154 0.000 2.380 194 D HA 0.159 4.799 4.640 0.000 0.000 0.212 194 D C -0.881 174.980 176.300 -0.733 0.000 1.021 194 D CA 1.440 55.184 54.000 -0.428 0.000 0.884 194 D CB 0.286 40.801 40.800 -0.475 0.000 1.001 194 D HN 0.502 nan 8.370 nan 0.000 0.506 195 Y N -0.363 119.951 120.300 0.024 0.000 2.534 195 Y HA 0.423 4.973 4.550 0.000 0.000 0.345 195 Y C -0.400 175.507 175.900 0.012 0.000 1.031 195 Y CA -1.048 57.064 58.100 0.021 0.000 1.022 195 Y CB 2.089 40.563 38.460 0.024 0.000 1.292 195 Y HN -0.426 nan 8.280 nan 0.000 0.459 196 V N 4.111 124.119 119.914 0.155 0.000 2.531 196 V HA 0.532 4.652 4.120 0.000 0.000 0.301 196 V C -1.116 174.997 176.094 0.033 0.000 1.034 196 V CA -0.725 61.619 62.300 0.072 0.000 0.865 196 V CB 1.736 33.575 31.823 0.026 0.000 0.995 196 V HN 0.471 nan 8.190 nan 0.000 0.424 197 L N 3.715 124.949 121.223 0.018 0.000 2.349 197 L HA 0.637 4.978 4.340 0.000 0.000 0.278 197 L C 0.080 176.872 176.870 -0.130 0.000 0.996 197 L CA 0.257 55.035 54.840 -0.103 0.000 0.825 197 L CB 1.915 43.939 42.059 -0.059 0.000 1.243 197 L HN 0.657 nan 8.230 nan 0.000 0.412 198 S N 2.146 117.666 115.700 -0.300 0.000 2.501 198 S HA 0.674 5.144 4.470 0.000 0.000 0.301 198 S C -0.465 173.896 174.600 -0.397 0.000 1.096 198 S CA -0.364 57.733 58.200 -0.171 0.000 1.063 198 S CB 0.499 63.616 63.200 -0.138 0.000 1.042 198 S HN 0.335 nan 8.310 nan 0.000 0.494 199 F N 2.351 122.270 119.950 -0.052 0.000 2.942 199 F HA 0.399 4.926 4.527 0.000 0.000 0.324 199 F C 0.960 176.721 175.800 -0.066 0.000 1.265 199 F CA -0.641 57.330 58.000 -0.049 0.000 1.255 199 F CB 0.253 39.234 39.000 -0.031 0.000 1.048 199 F HN 0.424 nan 8.300 nan 0.000 0.512 200 E N 2.905 123.105 120.200 0.001 0.000 2.374 200 E HA 0.176 4.526 4.350 0.000 0.000 0.260 200 E C -2.101 174.449 176.600 -0.083 0.000 1.101 200 E CA -1.451 54.927 56.400 -0.037 0.000 0.907 200 E CB 0.657 30.335 29.700 -0.037 0.000 1.014 200 E HN 0.066 nan 8.360 nan 0.000 0.427 201 P HA 0.069 nan 4.420 nan 0.000 0.286 201 P C -0.107 177.131 177.300 -0.103 0.000 1.293 201 P CA -0.165 62.827 63.100 -0.181 0.000 0.770 201 P CB 0.805 32.256 31.700 -0.415 0.000 1.206 202 T N -1.782 112.767 114.554 -0.009 0.000 2.841 202 T HA 0.389 4.739 4.350 0.000 0.000 0.296 202 T C -0.835 173.967 174.700 0.171 0.000 1.166 202 T CA -0.573 61.571 62.100 0.073 0.000 1.007 202 T CB 0.380 69.258 68.868 0.017 0.000 1.253 202 T HN 0.388 nan 8.240 nan 0.000 0.511 203 S N 1.788 117.588 115.700 0.167 0.000 2.505 203 S HA 0.610 5.080 4.470 0.000 0.000 0.276 203 S C 0.486 175.177 174.600 0.152 0.000 1.274 203 S CA -0.706 57.599 58.200 0.176 0.000 1.053 203 S CB 0.591 63.867 63.200 0.127 0.000 0.919 203 S HN 1.005 nan 8.310 nan 0.000 0.490 204 A N 2.868 125.792 122.820 0.174 0.000 2.511 204 A HA 0.538 4.858 4.320 0.000 0.000 0.242 204 A C 1.571 179.232 177.584 0.130 0.000 1.069 204 A CA 0.007 52.140 52.037 0.161 0.000 0.763 204 A CB -1.093 18.031 19.000 0.207 0.000 1.001 204 A HN 2.310 nan 8.150 nan 0.000 0.498 205 G N 1.030 109.897 108.800 0.111 0.000 2.168 205 G HA2 -0.205 3.755 3.960 0.000 0.000 0.263 205 G HA3 -0.205 3.755 3.960 0.000 0.000 0.263 205 G C 0.047 174.993 174.900 0.076 0.000 0.977 205 G CA 1.036 46.187 45.100 0.084 0.000 0.659 205 G HN 1.436 nan 8.290 nan 0.000 0.533 206 D N 0.123 120.574 120.400 0.085 0.000 3.629 206 D HA 0.142 4.782 4.640 0.000 0.000 0.306 206 D C 0.199 176.539 176.300 0.068 0.000 1.431 206 D CA -0.296 53.745 54.000 0.069 0.000 0.748 206 D CB -0.227 40.611 40.800 0.063 0.000 1.315 206 D HN 0.507 nan 8.370 nan 0.000 0.667 207 E N 0.777 121.023 120.200 0.076 0.000 2.415 207 E HA 0.269 4.619 4.350 0.000 0.000 0.263 207 E C -0.225 176.387 176.600 0.020 0.000 0.995 207 E CA 0.316 56.748 56.400 0.053 0.000 0.915 207 E CB 1.070 30.811 29.700 0.069 0.000 0.951 207 E HN -0.046 nan 8.360 nan 0.000 0.449 208 K N 2.324 122.722 120.400 -0.002 0.000 2.480 208 K HA 0.592 4.912 4.320 0.000 0.000 0.258 208 K C -0.739 175.838 176.600 -0.039 0.000 0.990 208 K CA -0.830 55.449 56.287 -0.013 0.000 0.857 208 K CB 1.733 34.235 32.500 0.003 0.000 1.384 208 K HN 0.366 nan 8.250 nan 0.000 0.446 209 L N 0.647 121.849 121.223 -0.036 0.000 2.386 209 L HA 0.629 4.969 4.340 0.000 0.000 0.271 209 L C -0.200 176.665 176.870 -0.009 0.000 0.993 209 L CA -0.777 54.040 54.840 -0.039 0.000 0.819 209 L CB 2.310 44.338 42.059 -0.051 0.000 1.294 209 L HN 0.665 nan 8.230 nan 0.000 0.414 210 S N 1.786 117.494 115.700 0.014 0.000 2.501 210 S HA 0.539 5.009 4.470 0.000 0.000 0.301 210 S C 0.578 175.222 174.600 0.073 0.000 1.096 210 S CA -0.627 57.594 58.200 0.035 0.000 1.063 210 S CB 1.316 64.541 63.200 0.042 0.000 1.042 210 S HN 0.607 nan 8.310 nan 0.000 0.494 211 L N 3.468 124.700 121.223 0.014 0.000 2.558 211 L HA 0.388 4.728 4.340 0.000 0.000 0.225 211 L C 1.116 177.885 176.870 -0.169 0.000 1.128 211 L CA 0.156 54.969 54.840 -0.046 0.000 0.868 211 L CB -0.019 41.998 42.059 -0.070 0.000 1.006 211 L HN 0.778 nan 8.230 nan 0.000 0.454 212 G N -0.652 108.104 108.800 -0.074 0.000 2.616 212 G HA2 0.458 4.419 3.960 0.000 0.000 0.294 212 G HA3 0.458 4.419 3.960 0.000 0.000 0.294 212 G C -1.177 173.731 174.900 0.013 0.000 1.489 212 G CA -0.293 44.725 45.100 -0.136 0.000 0.836 212 G HN -0.139 nan 8.290 nan 0.000 0.527 213 T N -1.606 112.976 114.554 0.047 0.000 2.893 213 T HA 0.732 5.082 4.350 0.000 0.000 0.293 213 T C 0.086 174.719 174.700 -0.112 0.000 1.027 213 T CA -0.645 61.450 62.100 -0.008 0.000 0.988 213 T CB 1.751 70.631 68.868 0.021 0.000 1.043 213 T HN 0.597 nan 8.240 nan 0.000 0.461 214 S N 1.498 117.098 115.700 -0.167 0.000 2.564 214 S HA 0.555 5.025 4.470 0.000 0.000 0.278 214 S C 0.997 175.327 174.600 -0.449 0.000 1.333 214 S CA -0.517 57.512 58.200 -0.284 0.000 1.048 214 S CB 0.567 63.629 63.200 -0.230 0.000 0.900 214 S HN 1.061 nan 8.310 nan 0.000 0.505 215 G N 1.018 109.308 108.800 -0.849 0.000 2.504 215 G HA2 0.633 4.593 3.960 0.000 0.000 0.288 215 G HA3 0.633 4.593 3.960 0.000 0.000 0.288 215 G C -0.781 173.500 174.900 -1.030 0.000 1.182 215 G CA -0.511 43.895 45.100 -1.157 0.000 0.894 215 G HN 0.697 nan 8.290 nan 0.000 0.521 216 I N -0.163 120.037 120.570 -0.618 0.000 2.802 216 I HA 0.710 4.880 4.170 0.000 0.000 0.298 216 I C -0.574 175.305 176.117 -0.396 0.000 1.176 216 I CA -0.918 60.130 61.300 -0.419 0.000 1.025 216 I CB 2.159 39.929 38.000 -0.383 0.000 1.243 216 I HN 0.755 nan 8.210 nan 0.000 0.424 217 A N 5.243 127.797 122.820 -0.444 0.000 2.587 217 A HA 0.801 5.121 4.320 0.000 0.000 0.293 217 A C -2.240 175.032 177.584 -0.521 0.000 1.087 217 A CA -0.360 51.444 52.037 -0.388 0.000 0.692 217 A CB 1.427 20.385 19.000 -0.070 0.000 1.291 217 A HN 0.610 nan 8.150 nan 0.000 0.407 218 Y N -0.131 120.226 120.300 0.096 0.000 2.409 218 Y HA 0.602 5.152 4.550 0.000 0.000 0.343 218 Y C -0.077 175.869 175.900 0.076 0.000 0.973 218 Y CA -0.998 57.133 58.100 0.052 0.000 1.064 218 Y CB 2.172 40.658 38.460 0.043 0.000 1.207 218 Y HN 0.395 nan 8.280 nan 0.000 0.452 219 V N 3.389 123.398 119.914 0.158 0.000 2.555 219 V HA 0.456 4.576 4.120 0.000 0.000 0.302 219 V C -0.781 175.415 176.094 0.171 0.000 1.038 219 V CA -0.792 61.594 62.300 0.143 0.000 0.887 219 V CB 1.798 33.666 31.823 0.075 0.000 0.991 219 V HN 0.806 nan 8.190 nan 0.000 0.434 220 Q N 3.190 123.101 119.800 0.186 0.000 2.304 220 Q HA 0.689 5.029 4.340 0.000 0.000 0.270 220 Q C -1.997 174.116 176.000 0.188 0.000 1.035 220 Q CA -0.453 55.461 55.803 0.185 0.000 0.781 220 Q CB 2.363 31.178 28.738 0.128 0.000 1.261 220 Q HN 0.568 nan 8.270 nan 0.000 0.444 221 V N 4.241 124.279 119.914 0.208 0.000 2.417 221 V HA 0.433 4.553 4.120 0.000 0.000 0.291 221 V C -0.573 175.571 176.094 0.084 0.000 1.024 221 V CA -0.900 61.494 62.300 0.157 0.000 0.861 221 V CB 1.717 33.649 31.823 0.183 0.000 0.985 221 V HN 0.737 nan 8.190 nan 0.000 0.436 222 N N 5.083 123.820 118.700 0.062 0.000 2.424 222 N HA 0.580 5.321 4.740 0.000 0.000 0.271 222 N C -0.877 174.646 175.510 0.022 0.000 0.985 222 N CA -0.227 52.845 53.050 0.036 0.000 0.921 222 N CB 2.234 40.742 38.487 0.035 0.000 1.149 222 N HN 0.550 nan 8.380 nan 0.000 0.492 223 I N 1.408 121.982 120.570 0.006 0.000 2.378 223 I HA 0.243 4.413 4.170 0.000 0.000 0.291 223 I C -0.013 176.102 176.117 -0.003 0.000 0.992 223 I CA -0.419 60.879 61.300 -0.003 0.000 1.154 223 I CB 1.675 39.662 38.000 -0.021 0.000 1.315 223 I HN 0.161 nan 8.210 nan 0.000 0.448 224 T N 4.818 119.372 114.554 -0.001 0.000 2.770 224 T HA 0.554 4.904 4.350 0.000 0.000 0.283 224 T C 0.385 175.083 174.700 -0.002 0.000 0.988 224 T CA -0.545 61.555 62.100 -0.000 0.000 0.957 224 T CB 1.676 70.546 68.868 0.004 0.000 0.930 224 T HN 0.822 nan 8.240 nan 0.000 0.443 225 G N 2.173 110.970 108.800 -0.004 0.000 3.099 225 G HA2 0.714 4.674 3.960 0.000 0.000 0.151 225 G HA3 0.714 4.674 3.960 0.000 0.000 0.151 225 G C -1.090 173.810 174.900 0.000 0.000 1.265 225 G CA -0.749 44.349 45.100 -0.004 0.000 0.981 225 G HN 0.523 nan 8.290 nan 0.000 0.601 226 K N -0.061 120.340 120.400 0.002 0.000 2.601 226 K HA 0.580 4.900 4.320 0.000 0.000 0.249 226 K C -0.305 176.301 176.600 0.010 0.000 0.966 226 K CA -0.484 55.807 56.287 0.007 0.000 0.827 226 K CB 2.116 34.621 32.500 0.008 0.000 1.178 226 K HN 0.677 nan 8.250 nan 0.000 0.437 227 A N 1.744 124.573 122.820 0.015 0.000 2.466 227 A HA 0.420 4.740 4.320 0.000 0.000 0.238 227 A C -0.131 177.480 177.584 0.045 0.000 1.074 227 A CA 0.321 52.370 52.037 0.019 0.000 0.774 227 A CB 0.606 19.619 19.000 0.022 0.000 1.015 227 A HN 0.515 nan 8.150 nan 0.000 0.498 228 S N 0.118 115.847 115.700 0.049 0.000 2.542 228 S HA 0.376 4.846 4.470 0.000 0.000 0.276 228 S C -1.074 173.585 174.600 0.098 0.000 1.148 228 S CA -0.687 57.570 58.200 0.094 0.000 0.886 228 S CB 0.588 63.820 63.200 0.053 0.000 1.109 228 S HN 0.766 nan 8.310 nan 0.000 0.458 229 H N 2.456 121.524 119.070 -0.003 0.000 2.646 229 H HA 0.315 4.871 4.556 0.000 0.000 0.325 229 H C 1.344 176.670 175.328 -0.003 0.000 1.075 229 H CA 0.281 56.327 56.048 -0.003 0.000 1.421 229 H CB 1.631 31.392 29.762 -0.003 0.000 1.461 229 H HN 0.786 nan 8.280 nan 0.000 0.525 230 A N 3.327 126.174 122.820 0.044 0.000 2.067 230 A HA -0.084 4.236 4.320 0.000 0.000 0.219 230 A C 2.323 179.936 177.584 0.047 0.000 1.158 230 A CA 1.368 53.422 52.037 0.029 0.000 0.661 230 A CB -0.421 18.578 19.000 -0.002 0.000 0.801 230 A HN 0.833 nan 8.150 nan 0.000 0.452 231 G N -1.398 107.449 108.800 0.080 0.000 2.712 231 G HA2 0.342 4.303 3.960 0.000 0.000 0.212 231 G HA3 0.342 4.303 3.960 0.000 0.000 0.212 231 G C 1.040 175.974 174.900 0.057 0.000 1.142 231 G CA 1.068 46.208 45.100 0.066 0.000 0.789 231 G HN 0.709 nan 8.290 nan 0.000 0.535 232 A N 0.626 123.492 122.820 0.076 0.000 3.669 232 A HA 0.797 5.117 4.320 0.000 0.000 0.190 232 A C 1.036 178.640 177.584 0.032 0.000 1.964 232 A CA 0.679 52.739 52.037 0.039 0.000 1.580 232 A CB -0.241 18.775 19.000 0.027 0.000 1.200 232 A HN 0.870 nan 8.150 nan 0.000 0.359 233 A N 0.102 122.941 122.820 0.032 0.000 2.938 233 A HA 0.583 4.903 4.320 0.000 0.000 0.344 233 A C -1.712 175.889 177.584 0.028 0.000 1.142 233 A CA -1.136 50.915 52.037 0.023 0.000 0.841 233 A CB 0.236 19.244 19.000 0.013 0.000 1.083 233 A HN 0.335 nan 8.150 nan 0.000 0.479 234 P HA -0.220 nan 4.420 nan 0.000 0.216 234 P C 0.616 177.924 177.300 0.014 0.000 1.150 234 P CA 1.474 64.588 63.100 0.023 0.000 0.843 234 P CB 0.298 32.008 31.700 0.016 0.000 0.787 235 E N 0.052 120.258 120.200 0.010 0.000 2.331 235 E HA -0.101 4.249 4.350 0.000 0.000 0.199 235 E C 2.016 178.620 176.600 0.006 0.000 1.008 235 E CA 0.710 57.113 56.400 0.006 0.000 0.843 235 E CB -1.065 28.638 29.700 0.005 0.000 0.761 235 E HN 0.341 nan 8.360 nan 0.000 0.507 236 L N -0.019 121.210 121.223 0.010 0.000 2.509 236 L HA 0.167 4.507 4.340 0.000 0.000 0.222 236 L C 1.353 178.229 176.870 0.010 0.000 1.123 236 L CA 0.075 54.921 54.840 0.009 0.000 0.856 236 L CB -0.298 41.767 42.059 0.010 0.000 0.985 236 L HN 0.107 nan 8.230 nan 0.000 0.456 237 G N -0.239 108.568 108.800 0.012 0.000 2.528 237 G HA2 0.415 4.376 3.960 0.000 0.000 0.289 237 G HA3 0.415 4.376 3.960 0.000 0.000 0.289 237 G C -0.726 174.177 174.900 0.004 0.000 1.192 237 G CA -0.265 44.841 45.100 0.010 0.000 0.921 237 G HN -0.147 nan 8.290 nan 0.000 0.512 238 V N 1.981 121.896 119.914 0.002 0.000 2.293 238 V HA 0.157 4.277 4.120 0.000 0.000 0.275 238 V C 0.108 176.198 176.094 -0.007 0.000 1.021 238 V CA -1.194 61.104 62.300 -0.003 0.000 0.815 238 V CB 0.848 32.670 31.823 -0.002 0.000 1.025 238 V HN 0.695 nan 8.190 nan 0.000 0.448 239 N N 3.734 122.428 118.700 -0.010 0.000 2.406 239 N HA 0.124 4.864 4.740 0.000 0.000 0.274 239 N C 1.145 176.643 175.510 -0.020 0.000 1.249 239 N CA 0.549 53.590 53.050 -0.015 0.000 0.951 239 N CB 1.734 40.211 38.487 -0.016 0.000 1.241 239 N HN 0.735 nan 8.380 nan 0.000 0.485 240 A N 4.210 127.017 122.820 -0.021 0.000 1.972 240 A HA -0.171 4.149 4.320 0.000 0.000 0.219 240 A C 1.938 179.500 177.584 -0.037 0.000 1.169 240 A CA 0.798 52.820 52.037 -0.026 0.000 0.635 240 A CB -0.337 18.649 19.000 -0.022 0.000 0.810 240 A HN 0.654 nan 8.150 nan 0.000 0.446 241 L N -0.091 121.111 121.223 -0.036 0.000 2.046 241 L HA -0.086 4.254 4.340 0.000 0.000 0.208 241 L C 2.307 179.148 176.870 -0.048 0.000 1.077 241 L CA 1.893 56.707 54.840 -0.043 0.000 0.747 241 L CB -0.720 41.318 42.059 -0.036 0.000 0.896 241 L HN 0.133 nan 8.230 nan 0.000 0.432 242 V N -0.163 119.728 119.914 -0.038 0.000 2.343 242 V HA -0.236 3.884 4.120 0.000 0.000 0.247 242 V C 2.672 178.739 176.094 -0.045 0.000 1.051 242 V CA 1.751 64.029 62.300 -0.037 0.000 1.036 242 V CB -0.562 31.245 31.823 -0.027 0.000 0.654 242 V HN 0.534 nan 8.190 nan 0.000 0.451 243 E N 0.792 120.966 120.200 -0.044 0.000 2.072 243 E HA -0.148 4.202 4.350 0.000 0.000 0.191 243 E C 2.132 178.687 176.600 -0.075 0.000 0.985 243 E CA 1.616 57.987 56.400 -0.048 0.000 0.801 243 E CB -0.487 29.191 29.700 -0.037 0.000 0.750 243 E HN 0.495 nan 8.360 nan 0.000 0.452 244 A N -0.019 122.747 122.820 -0.090 0.000 1.877 244 A HA -0.184 4.136 4.320 0.000 0.000 0.216 244 A C 2.447 179.925 177.584 -0.177 0.000 1.186 244 A CA 2.007 53.957 52.037 -0.145 0.000 0.620 244 A CB -0.863 18.058 19.000 -0.131 0.000 0.822 244 A HN 0.304 nan 8.150 nan 0.000 0.443 245 S N -0.383 115.243 115.700 -0.124 0.000 2.370 245 S HA -0.202 4.269 4.470 0.000 0.000 0.226 245 S C 1.759 176.297 174.600 -0.104 0.000 1.033 245 S CA 1.718 59.851 58.200 -0.112 0.000 1.011 245 S CB -0.446 62.712 63.200 -0.070 0.000 0.852 245 S HN 0.770 nan 8.310 nan 0.000 0.457 246 D N 0.621 120.973 120.400 -0.081 0.000 2.149 246 D HA -0.041 4.599 4.640 0.000 0.000 0.201 246 D C 1.856 178.115 176.300 -0.067 0.000 0.972 246 D CA 0.389 54.354 54.000 -0.058 0.000 0.835 246 D CB -0.174 40.603 40.800 -0.039 0.000 0.966 246 D HN 0.177 nan 8.370 nan 0.000 0.476 247 L N -0.046 121.114 121.223 -0.105 0.000 2.046 247 L HA -0.089 4.251 4.340 0.000 0.000 0.208 247 L C 2.132 178.908 176.870 -0.156 0.000 1.077 247 L CA 1.336 56.110 54.840 -0.109 0.000 0.747 247 L CB -0.642 41.327 42.059 -0.150 0.000 0.896 247 L HN 0.009 nan 8.230 nan 0.000 0.432 248 V N -0.158 119.554 119.914 -0.337 0.000 2.233 248 V HA -0.336 3.784 4.120 0.000 0.000 0.247 248 V C 2.572 178.652 176.094 -0.023 0.000 1.050 248 V CA 2.296 64.320 62.300 -0.460 0.000 1.010 248 V CB -0.564 30.976 31.823 -0.472 0.000 0.637 248 V HN 0.462 nan 8.190 nan 0.000 0.444 249 L N 0.261 121.473 121.223 -0.018 0.000 2.131 249 L HA -0.161 4.179 4.340 0.000 0.000 0.210 249 L C 2.663 179.574 176.870 0.068 0.000 1.092 249 L CA 1.906 56.773 54.840 0.046 0.000 0.759 249 L CB -0.700 41.368 42.059 0.015 0.000 0.903 249 L HN 0.450 nan 8.230 nan 0.000 0.435 250 R N 0.140 120.670 120.500 0.050 0.000 2.276 250 R HA -0.051 4.289 4.340 0.000 0.000 0.203 250 R C 1.571 177.917 176.300 0.078 0.000 1.017 250 R CA 1.453 57.583 56.100 0.049 0.000 1.010 250 R CB -0.413 29.902 30.300 0.024 0.000 0.900 250 R HN 0.367 nan 8.270 nan 0.000 0.469 251 T N -1.886 112.769 114.554 0.170 0.000 2.985 251 T HA 0.103 4.453 4.350 0.000 0.000 0.254 251 T C 1.933 176.763 174.700 0.216 0.000 1.021 251 T CA 0.115 62.325 62.100 0.184 0.000 0.957 251 T CB 0.050 69.130 68.868 0.355 0.000 1.047 251 T HN 0.332 nan 8.240 nan 0.000 0.511 252 M N 2.754 122.572 119.600 0.363 0.000 2.195 252 M HA -0.074 4.406 4.480 0.000 0.000 0.260 252 M C 1.534 177.938 176.300 0.173 0.000 1.066 252 M CA 1.986 57.504 55.300 0.364 0.000 1.089 252 M CB -1.077 31.731 32.600 0.347 0.000 1.377 252 M HN 0.223 nan 8.290 nan 0.000 0.411 253 N N 1.596 120.345 118.700 0.082 0.000 2.471 253 N HA 0.024 4.764 4.740 0.000 0.000 0.205 253 N C 1.009 176.496 175.510 -0.038 0.000 1.251 253 N CA 0.407 53.475 53.050 0.030 0.000 0.843 253 N CB -0.930 37.570 38.487 0.022 0.000 1.044 253 N HN 0.603 nan 8.380 nan 0.000 0.461 254 I N -0.391 120.102 120.570 -0.128 0.000 2.761 254 I HA -0.089 4.081 4.170 0.000 0.000 0.261 254 I C 0.281 176.329 176.117 -0.115 0.000 1.198 254 I CA 0.168 61.314 61.300 -0.256 0.000 1.482 254 I CB -0.290 37.291 38.000 -0.697 0.000 1.100 254 I HN 0.081 nan 8.210 nan 0.000 0.445 255 D N 1.745 122.152 120.400 0.012 0.000 2.434 255 D HA -0.072 4.568 4.640 0.000 0.000 0.252 255 D C -0.312 176.010 176.300 0.038 0.000 1.185 255 D CA 0.499 54.550 54.000 0.087 0.000 0.886 255 D CB 0.388 41.261 40.800 0.122 0.000 1.148 255 D HN -0.027 nan 8.370 nan 0.000 0.483 256 D N 2.855 123.276 120.400 0.035 0.000 2.408 256 D HA 0.177 4.817 4.640 0.000 0.000 0.261 256 D C 0.952 177.267 176.300 0.025 0.000 1.190 256 D CA -0.373 53.639 54.000 0.019 0.000 0.910 256 D CB 0.825 41.629 40.800 0.006 0.000 1.097 256 D HN 0.427 nan 8.370 nan 0.000 0.522 257 K N 2.038 122.452 120.400 0.023 0.000 2.113 257 K HA -0.148 4.172 4.320 0.000 0.000 0.208 257 K C 1.876 178.484 176.600 0.013 0.000 1.047 257 K CA 1.896 58.194 56.287 0.019 0.000 0.928 257 K CB -0.728 31.782 32.500 0.016 0.000 0.716 257 K HN 0.488 nan 8.250 nan 0.000 0.446 258 A N 0.946 123.772 122.820 0.010 0.000 1.877 258 A HA -0.126 4.194 4.320 0.000 0.000 0.216 258 A C 2.410 179.998 177.584 0.007 0.000 1.186 258 A CA 2.095 54.136 52.037 0.006 0.000 0.620 258 A CB -0.302 18.700 19.000 0.003 0.000 0.822 258 A HN 0.411 nan 8.150 nan 0.000 0.443 259 K N -0.535 119.871 120.400 0.011 0.000 2.487 259 K HA 0.065 4.385 4.320 0.000 0.000 0.192 259 K C 0.592 177.208 176.600 0.028 0.000 1.027 259 K CA 0.403 56.700 56.287 0.017 0.000 1.054 259 K CB -0.787 31.724 32.500 0.018 0.000 0.824 259 K HN 0.708 nan 8.250 nan 0.000 0.510 260 N N 0.326 119.041 118.700 0.025 0.000 2.727 260 N HA -0.189 4.551 4.740 0.000 0.000 0.251 260 N C -1.064 174.479 175.510 0.054 0.000 1.040 260 N CA 0.430 53.496 53.050 0.026 0.000 0.712 260 N CB -1.519 36.974 38.487 0.011 0.000 0.912 260 N HN 0.358 nan 8.380 nan 0.000 0.545 261 L N 1.226 122.489 121.223 0.068 0.000 2.318 261 L HA 0.491 4.831 4.340 0.000 0.000 0.277 261 L C -0.117 176.817 176.870 0.106 0.000 1.008 261 L CA -0.478 54.429 54.840 0.111 0.000 0.846 261 L CB 0.841 42.959 42.059 0.097 0.000 1.220 261 L HN 0.111 nan 8.230 nan 0.000 0.423 262 R N 4.770 125.334 120.500 0.107 0.000 2.254 262 R HA 0.473 4.813 4.340 0.000 0.000 0.318 262 R C -1.403 174.967 176.300 0.118 0.000 1.031 262 R CA -0.356 55.793 56.100 0.082 0.000 0.905 262 R CB 1.289 31.605 30.300 0.026 0.000 1.050 262 R HN 0.552 nan 8.270 nan 0.000 0.456 263 F N 3.338 123.247 119.950 -0.068 0.000 2.612 263 F HA 0.400 4.928 4.527 0.000 0.000 0.332 263 F C -1.123 174.560 175.800 -0.195 0.000 1.167 263 F CA -0.562 57.347 58.000 -0.152 0.000 0.970 263 F CB 1.261 40.162 39.000 -0.165 0.000 1.234 263 F HN 0.416 nan 8.300 nan 0.000 0.453 264 N N 4.944 123.262 118.700 -0.637 0.000 2.310 264 N HA 0.182 4.922 4.740 0.000 0.000 0.292 264 N C -1.751 173.438 175.510 -0.534 0.000 1.049 264 N CA -0.434 52.372 53.050 -0.407 0.000 0.849 264 N CB 1.881 40.271 38.487 -0.161 0.000 1.532 264 N HN 0.585 nan 8.380 nan 0.000 0.479 265 W N 1.247 122.456 121.300 -0.152 0.000 2.388 265 W HA 0.172 4.832 4.660 0.000 0.000 0.308 265 W C 1.527 178.011 176.519 -0.059 0.000 1.263 265 W CA -0.334 56.949 57.345 -0.103 0.000 1.286 265 W CB 0.844 30.297 29.460 -0.012 0.000 1.294 265 W HN 0.592 nan 8.180 nan 0.000 0.493 266 T N -0.349 114.305 114.554 0.167 0.000 2.969 266 T HA 0.343 4.693 4.350 0.000 0.000 0.250 266 T C 0.312 175.074 174.700 0.104 0.000 1.021 266 T CA 0.209 62.370 62.100 0.102 0.000 1.003 266 T CB 0.287 69.180 68.868 0.042 0.000 1.040 266 T HN 0.211 nan 8.240 nan 0.000 0.492 267 I N 1.238 121.888 120.570 0.134 0.000 2.619 267 I HA 0.730 4.900 4.170 0.000 0.000 0.292 267 I C -1.063 175.106 176.117 0.088 0.000 1.100 267 I CA -1.507 59.848 61.300 0.092 0.000 1.043 267 I CB 2.298 40.342 38.000 0.074 0.000 1.239 267 I HN 0.219 nan 8.210 nan 0.000 0.420 268 A N 3.936 126.782 122.820 0.043 0.000 2.455 268 A HA 0.956 5.276 4.320 0.000 0.000 0.300 268 A C -0.787 176.797 177.584 0.000 0.000 1.040 268 A CA -0.607 51.434 52.037 0.008 0.000 0.697 268 A CB 1.794 20.780 19.000 -0.023 0.000 1.265 268 A HN 0.731 nan 8.150 nan 0.000 0.407 269 K N 0.213 120.609 120.400 -0.007 0.000 2.513 269 K HA 0.935 5.255 4.320 0.000 0.000 0.251 269 K C -0.797 175.793 176.600 -0.016 0.000 0.939 269 K CA -0.104 56.179 56.287 -0.008 0.000 0.793 269 K CB 1.602 34.102 32.500 0.001 0.000 1.241 269 K HN 2.538 nan 8.250 nan 0.000 0.431 270 A N 0.793 123.602 122.820 -0.019 0.000 2.491 270 A HA 0.932 5.252 4.320 0.000 0.000 0.293 270 A C 0.403 177.974 177.584 -0.021 0.000 1.047 270 A CA 0.043 52.067 52.037 -0.022 0.000 0.735 270 A CB 0.579 19.561 19.000 -0.031 0.000 1.281 270 A HN 2.678 nan 8.150 nan 0.000 0.398 271 G N 0.140 108.927 108.800 -0.021 0.000 2.746 271 G HA2 0.408 4.368 3.960 0.000 0.000 0.685 271 G HA3 0.408 4.368 3.960 0.000 0.000 0.685 271 G C 0.077 174.964 174.900 -0.022 0.000 1.350 271 G CA 0.695 45.781 45.100 -0.024 0.000 0.837 271 G HN 2.271 nan 8.290 nan 0.000 0.564 272 N N -2.128 116.557 118.700 -0.026 0.000 2.268 272 N HA 0.562 5.302 4.740 0.000 0.000 0.256 272 N C 0.416 175.909 175.510 -0.028 0.000 1.090 272 N CA 1.397 54.433 53.050 -0.023 0.000 0.806 272 N CB 0.816 39.290 38.487 -0.020 0.000 1.644 272 N HN 1.565 nan 8.380 nan 0.000 0.544 273 V N 2.304 122.194 119.914 -0.040 0.000 2.495 273 V HA 0.419 4.539 4.120 0.000 0.000 0.298 273 V C 1.389 177.450 176.094 -0.055 0.000 1.031 273 V CA 0.067 62.338 62.300 -0.049 0.000 0.871 273 V CB 1.402 33.185 31.823 -0.067 0.000 0.988 273 V HN 0.614 nan 8.190 nan 0.000 0.432 274 S N 2.383 118.056 115.700 -0.045 0.000 2.474 274 S HA -0.144 4.326 4.470 0.000 0.000 0.235 274 S C 1.116 175.685 174.600 -0.051 0.000 0.997 274 S CA 1.234 59.409 58.200 -0.041 0.000 0.949 274 S CB -0.414 62.769 63.200 -0.028 0.000 0.766 274 S HN 0.923 nan 8.310 nan 0.000 0.517 275 N N 1.058 119.714 118.700 -0.073 0.000 2.268 275 N HA 0.195 4.935 4.740 0.000 0.000 0.204 275 N C -0.191 175.231 175.510 -0.146 0.000 1.124 275 N CA -0.173 52.826 53.050 -0.086 0.000 0.838 275 N CB 0.088 38.531 38.487 -0.074 0.000 0.994 275 N HN 0.455 nan 8.380 nan 0.000 0.489 276 I N 1.153 121.634 120.570 -0.147 0.000 2.466 276 I HA 0.283 4.453 4.170 0.000 0.000 0.289 276 I C -0.455 175.610 176.117 -0.086 0.000 1.026 276 I CA -1.169 60.029 61.300 -0.171 0.000 1.078 276 I CB 1.994 39.855 38.000 -0.231 0.000 1.249 276 I HN -0.228 nan 8.210 nan 0.000 0.429 277 I N 9.020 129.557 120.570 -0.056 0.000 2.662 277 I HA 0.028 4.198 4.170 0.000 0.000 0.285 277 I C -1.749 174.350 176.117 -0.030 0.000 1.161 277 I CA -1.754 59.527 61.300 -0.031 0.000 1.415 277 I CB -0.260 37.732 38.000 -0.013 0.000 1.385 277 I HN 0.300 nan 8.210 nan 0.000 0.552 278 P HA -0.009 nan 4.420 nan 0.000 0.263 278 P C -0.087 177.202 177.300 -0.018 0.000 1.195 278 P CA -0.068 63.017 63.100 -0.025 0.000 0.762 278 P CB 0.846 32.531 31.700 -0.026 0.000 0.799 279 A N 3.345 126.157 122.820 -0.014 0.000 2.178 279 A HA 0.175 4.495 4.320 0.000 0.000 0.211 279 A C 0.864 178.444 177.584 -0.007 0.000 1.157 279 A CA 0.750 52.783 52.037 -0.007 0.000 0.780 279 A CB -0.235 18.764 19.000 -0.002 0.000 0.828 279 A HN 0.685 nan 8.150 nan 0.000 0.476 280 S N -2.407 113.287 115.700 -0.010 0.000 2.550 280 S HA 0.794 5.264 4.470 0.000 0.000 0.270 280 S C -0.742 173.849 174.600 -0.014 0.000 1.145 280 S CA -0.086 58.108 58.200 -0.009 0.000 0.852 280 S CB 1.489 64.687 63.200 -0.004 0.000 1.119 280 S HN 1.432 nan 8.310 nan 0.000 0.465 281 A N 1.112 123.923 122.820 -0.015 0.000 2.549 281 A HA 0.891 5.211 4.320 0.000 0.000 0.297 281 A C -0.669 176.906 177.584 -0.014 0.000 1.061 281 A CA -0.797 51.227 52.037 -0.022 0.000 0.690 281 A CB 1.772 20.748 19.000 -0.039 0.000 1.287 281 A HN 0.895 nan 8.150 nan 0.000 0.402 282 T N 1.851 116.400 114.554 -0.009 0.000 2.861 282 T HA 0.655 5.005 4.350 0.000 0.000 0.287 282 T C -0.799 173.910 174.700 0.014 0.000 1.003 282 T CA -0.239 61.868 62.100 0.012 0.000 0.977 282 T CB 0.885 69.767 68.868 0.024 0.000 0.996 282 T HN 0.502 nan 8.240 nan 0.000 0.448 283 L N 3.219 124.470 121.223 0.047 0.000 2.381 283 L HA 0.625 4.965 4.340 0.000 0.000 0.268 283 L C -0.448 176.581 176.870 0.265 0.000 0.997 283 L CA -1.031 53.862 54.840 0.088 0.000 0.818 283 L CB 1.930 43.921 42.059 -0.113 0.000 1.310 283 L HN 0.510 nan 8.230 nan 0.000 0.416 284 N N 1.770 120.667 118.700 0.327 0.000 2.295 284 N HA 0.716 5.457 4.740 0.000 0.000 0.293 284 N C -1.224 174.435 175.510 0.248 0.000 1.040 284 N CA -0.390 52.821 53.050 0.269 0.000 0.840 284 N CB 2.747 41.323 38.487 0.148 0.000 1.468 284 N HN 0.652 nan 8.380 nan 0.000 0.478 285 A N 0.878 123.688 122.820 -0.017 0.000 2.401 285 A HA 0.384 4.704 4.320 0.000 0.000 0.310 285 A C -0.914 176.466 177.584 -0.341 0.000 1.075 285 A CA -0.746 51.003 52.037 -0.480 0.000 0.746 285 A CB 1.441 19.572 19.000 -1.449 0.000 1.277 285 A HN 0.599 nan 8.150 nan 0.000 0.425 286 D N 1.909 122.084 120.400 -0.375 0.000 2.233 286 D HA 0.481 5.121 4.640 0.000 0.000 0.240 286 D C -1.170 174.948 176.300 -0.304 0.000 1.074 286 D CA 0.031 53.898 54.000 -0.222 0.000 0.838 286 D CB 1.491 42.214 40.800 -0.128 0.000 1.124 286 D HN 0.176 nan 8.370 nan 0.000 0.475 287 V N 4.850 124.650 119.914 -0.190 0.000 2.487 287 V HA 0.524 4.644 4.120 0.000 0.000 0.298 287 V C -0.016 176.096 176.094 0.029 0.000 1.028 287 V CA -0.773 61.515 62.300 -0.020 0.000 0.860 287 V CB 1.795 33.731 31.823 0.189 0.000 0.991 287 V HN 0.481 nan 8.190 nan 0.000 0.427 288 R N 3.591 124.145 120.500 0.091 0.000 2.575 288 R HA 0.735 5.075 4.340 0.000 0.000 0.293 288 R C -1.696 174.703 176.300 0.165 0.000 0.983 288 R CA -0.676 55.436 56.100 0.021 0.000 0.887 288 R CB 2.355 32.613 30.300 -0.069 0.000 1.184 288 R HN 0.822 nan 8.270 nan 0.000 0.445 289 Y N -1.049 119.213 120.300 -0.063 0.000 2.562 289 Y HA 0.704 5.254 4.550 0.000 0.000 0.345 289 Y C -0.034 175.837 175.900 -0.047 0.000 1.045 289 Y CA -1.225 56.862 58.100 -0.022 0.000 1.028 289 Y CB 1.407 39.890 38.460 0.038 0.000 1.297 289 Y HN 0.524 nan 8.280 nan 0.000 0.463 290 A N 1.342 124.210 122.820 0.080 0.000 1.924 290 A HA 0.285 4.605 4.320 0.000 0.000 0.211 290 A C 0.700 178.307 177.584 0.038 0.000 1.198 290 A CA 0.268 52.301 52.037 -0.007 0.000 0.657 290 A CB 0.032 19.029 19.000 -0.005 0.000 0.852 290 A HN 0.499 nan 8.150 nan 0.000 0.454 291 R N 0.330 120.915 120.500 0.143 0.000 2.562 291 R HA 0.359 4.699 4.340 0.000 0.000 0.298 291 R C 0.213 176.668 176.300 0.258 0.000 0.961 291 R CA -0.576 55.603 56.100 0.133 0.000 0.881 291 R CB 0.817 31.157 30.300 0.067 0.000 1.159 291 R HN 0.570 nan 8.270 nan 0.000 0.450 292 N N 1.564 120.397 118.700 0.222 0.000 2.223 292 N HA -0.155 4.585 4.740 0.000 0.000 0.185 292 N C 1.111 176.688 175.510 0.113 0.000 1.016 292 N CA 1.431 54.613 53.050 0.220 0.000 0.863 292 N CB 0.146 38.735 38.487 0.171 0.000 0.983 292 N HN 0.584 nan 8.380 nan 0.000 0.429 293 E N 0.828 121.074 120.200 0.077 0.000 2.110 293 E HA -0.109 4.241 4.350 0.000 0.000 0.193 293 E C 1.295 177.900 176.600 0.009 0.000 0.988 293 E CA 0.880 57.300 56.400 0.033 0.000 0.804 293 E CB -0.170 29.542 29.700 0.021 0.000 0.745 293 E HN 0.296 nan 8.360 nan 0.000 0.458 294 D N -0.213 120.207 120.400 0.034 0.000 2.144 294 D HA -0.149 4.491 4.640 0.000 0.000 0.199 294 D C 1.580 177.858 176.300 -0.036 0.000 0.984 294 D CA 0.656 54.664 54.000 0.014 0.000 0.834 294 D CB -0.260 40.580 40.800 0.068 0.000 0.955 294 D HN 0.134 nan 8.370 nan 0.000 0.465 295 F N 1.958 121.733 119.950 -0.291 0.000 2.084 295 F HA -0.150 4.377 4.527 0.000 0.000 0.296 295 F C 1.748 177.374 175.800 -0.290 0.000 1.111 295 F CA 1.263 58.958 58.000 -0.508 0.000 1.224 295 F CB -0.146 38.147 39.000 -1.179 0.000 0.991 295 F HN -0.222 nan 8.300 nan 0.000 0.471 296 D N 0.649 120.904 120.400 -0.242 0.000 2.104 296 D HA -0.206 4.434 4.640 0.000 0.000 0.194 296 D C 2.390 178.535 176.300 -0.258 0.000 0.994 296 D CA 1.672 55.515 54.000 -0.263 0.000 0.830 296 D CB -0.808 39.940 40.800 -0.086 0.000 0.959 296 D HN 0.392 nan 8.370 nan 0.000 0.452 297 A N 1.028 123.740 122.820 -0.179 0.000 1.902 297 A HA -0.061 4.259 4.320 0.000 0.000 0.217 297 A C 2.335 179.802 177.584 -0.194 0.000 1.181 297 A CA 2.383 54.331 52.037 -0.148 0.000 0.623 297 A CB -0.758 18.184 19.000 -0.097 0.000 0.818 297 A HN 0.247 nan 8.150 nan 0.000 0.443 298 A N -1.082 121.593 122.820 -0.242 0.000 1.933 298 A HA -0.103 4.217 4.320 0.000 0.000 0.218 298 A C 2.137 179.523 177.584 -0.331 0.000 1.175 298 A CA 1.957 53.831 52.037 -0.272 0.000 0.628 298 A CB -0.441 18.418 19.000 -0.235 0.000 0.814 298 A HN 0.424 nan 8.150 nan 0.000 0.444 299 M N -0.237 119.097 119.600 -0.443 0.000 2.254 299 M HA -0.084 4.396 4.480 0.000 0.000 0.265 299 M C 2.541 178.700 176.300 -0.235 0.000 1.066 299 M CA 1.875 56.941 55.300 -0.390 0.000 1.123 299 M CB -1.410 30.847 32.600 -0.572 0.000 1.388 299 M HN 0.563 nan 8.290 nan 0.000 0.425 300 K N 0.287 120.560 120.400 -0.212 0.000 2.026 300 K HA -0.106 4.214 4.320 0.000 0.000 0.208 300 K C 2.015 178.544 176.600 -0.118 0.000 1.048 300 K CA 2.222 58.427 56.287 -0.137 0.000 0.929 300 K CB -1.874 30.555 32.500 -0.117 0.000 0.713 300 K HN 0.449 nan 8.250 nan 0.000 0.439 301 T N 1.002 115.472 114.554 -0.141 0.000 2.746 301 T HA -0.099 4.251 4.350 0.000 0.000 0.267 301 T C 1.949 176.575 174.700 -0.123 0.000 1.039 301 T CA 1.320 63.343 62.100 -0.128 0.000 1.142 301 T CB -0.292 68.483 68.868 -0.154 0.000 0.866 301 T HN 0.317 nan 8.240 nan 0.000 0.444 302 L N 1.944 123.073 121.223 -0.156 0.000 2.017 302 L HA -0.037 4.303 4.340 0.000 0.000 0.208 302 L C 2.776 179.629 176.870 -0.028 0.000 1.073 302 L CA 2.645 57.424 54.840 -0.102 0.000 0.745 302 L CB -1.216 40.783 42.059 -0.100 0.000 0.894 302 L HN 0.395 nan 8.230 nan 0.000 0.432 303 E N -0.254 119.921 120.200 -0.042 0.000 2.058 303 E HA -0.238 4.113 4.350 0.000 0.000 0.194 303 E C 2.129 178.720 176.600 -0.014 0.000 0.997 303 E CA 2.178 58.568 56.400 -0.017 0.000 0.801 303 E CB -1.518 28.163 29.700 -0.032 0.000 0.746 303 E HN 0.721 nan 8.360 nan 0.000 0.450 304 E N 1.028 121.209 120.200 -0.031 0.000 2.038 304 E HA -0.213 4.137 4.350 0.000 0.000 0.195 304 E C 2.229 178.820 176.600 -0.015 0.000 1.000 304 E CA 1.457 57.842 56.400 -0.025 0.000 0.803 304 E CB -0.590 29.088 29.700 -0.036 0.000 0.750 304 E HN 0.619 nan 8.360 nan 0.000 0.448 305 R N -0.331 120.158 120.500 -0.017 0.000 2.189 305 R HA 0.141 4.481 4.340 0.000 0.000 0.223 305 R C 2.727 179.038 176.300 0.019 0.000 1.092 305 R CA 0.853 56.951 56.100 -0.003 0.000 0.989 305 R CB -0.242 30.054 30.300 -0.007 0.000 0.876 305 R HN 0.444 nan 8.270 nan 0.000 0.457 306 A N 0.945 123.784 122.820 0.031 0.000 1.930 306 A HA -0.144 4.177 4.320 0.000 0.000 0.217 306 A C 1.825 179.423 177.584 0.023 0.000 1.175 306 A CA 1.046 53.111 52.037 0.046 0.000 0.627 306 A CB -0.065 18.974 19.000 0.065 0.000 0.815 306 A HN 0.142 nan 8.150 nan 0.000 0.443 307 Q N -0.005 119.803 119.800 0.013 0.000 2.472 307 Q HA -0.006 4.334 4.340 0.000 0.000 0.208 307 Q C 0.274 176.275 176.000 0.002 0.000 0.958 307 Q CA 0.507 56.314 55.803 0.007 0.000 0.932 307 Q CB -0.117 28.623 28.738 0.003 0.000 1.007 307 Q HN 0.768 nan 8.270 nan 0.000 0.508 308 Q N 1.215 121.015 119.800 0.001 0.000 3.181 308 Q HA 0.133 4.473 4.340 0.000 0.000 0.293 308 Q C -0.551 175.447 176.000 -0.002 0.000 1.406 308 Q CA -0.033 55.769 55.803 -0.002 0.000 1.026 308 Q CB 0.058 28.794 28.738 -0.003 0.000 1.630 308 Q HN 0.055 nan 8.270 nan 0.000 0.553 309 K N 0.859 121.257 120.400 -0.003 0.000 2.469 309 K HA -0.063 4.257 4.320 0.000 0.000 0.274 309 K C 0.948 177.543 176.600 -0.008 0.000 0.983 309 K CA 0.203 56.487 56.287 -0.006 0.000 0.974 309 K CB 0.746 33.243 32.500 -0.005 0.000 0.913 309 K HN 0.211 nan 8.250 nan 0.000 0.493 310 K N 2.455 122.847 120.400 -0.012 0.000 2.137 310 K HA 0.008 4.328 4.320 0.000 0.000 0.202 310 K C -0.027 176.567 176.600 -0.011 0.000 1.052 310 K CA 0.746 57.026 56.287 -0.012 0.000 0.961 310 K CB 0.286 32.776 32.500 -0.017 0.000 0.741 310 K HN 0.439 nan 8.250 nan 0.000 0.452 311 L N 2.212 123.428 121.223 -0.011 0.000 2.295 311 L HA 0.291 4.632 4.340 0.000 0.000 0.281 311 L C -2.080 174.786 176.870 -0.007 0.000 1.018 311 L CA -1.990 52.845 54.840 -0.009 0.000 0.841 311 L CB 1.601 43.654 42.059 -0.010 0.000 1.218 311 L HN -0.069 nan 8.230 nan 0.000 0.424 312 P HA -0.194 nan 4.420 nan 0.000 0.217 312 P C 1.355 178.653 177.300 -0.002 0.000 1.148 312 P CA 1.556 64.654 63.100 -0.003 0.000 0.828 312 P CB 0.380 32.078 31.700 -0.003 0.000 0.783 313 E N -0.703 119.496 120.200 -0.002 0.000 2.502 313 E HA 0.290 4.640 4.350 0.000 0.000 0.194 313 E C 1.067 177.666 176.600 -0.001 0.000 1.062 313 E CA 0.474 56.874 56.400 -0.001 0.000 0.867 313 E CB -0.900 28.800 29.700 -0.000 0.000 0.888 313 E HN 0.368 nan 8.360 nan 0.000 0.510 314 A N 0.780 123.598 122.820 -0.003 0.000 2.388 314 A HA 0.481 4.802 4.320 0.000 0.000 0.257 314 A C -0.296 177.288 177.584 -0.001 0.000 1.095 314 A CA 0.092 52.126 52.037 -0.004 0.000 0.791 314 A CB 0.429 19.424 19.000 -0.008 0.000 1.029 314 A HN 0.281 nan 8.150 nan 0.000 0.489 315 D N 1.285 121.686 120.400 0.001 0.000 2.349 315 D HA 0.461 5.101 4.640 0.000 0.000 0.232 315 D C -1.000 175.304 176.300 0.007 0.000 1.071 315 D CA -0.076 53.927 54.000 0.005 0.000 0.832 315 D CB 1.157 41.961 40.800 0.006 0.000 1.086 315 D HN 0.186 nan 8.370 nan 0.000 0.504 316 V N 3.265 123.186 119.914 0.011 0.000 2.347 316 V HA 0.687 4.807 4.120 0.000 0.000 0.280 316 V C 0.421 176.532 176.094 0.028 0.000 1.021 316 V CA -0.730 61.581 62.300 0.018 0.000 0.847 316 V CB 0.839 32.673 31.823 0.017 0.000 0.990 316 V HN 0.614 nan 8.190 nan 0.000 0.444 317 K N 3.791 124.213 120.400 0.036 0.000 2.323 317 K HA 0.796 5.116 4.320 0.000 0.000 0.259 317 K C -0.948 175.691 176.600 0.065 0.000 0.947 317 K CA -0.519 55.794 56.287 0.043 0.000 0.819 317 K CB 1.822 34.344 32.500 0.036 0.000 1.109 317 K HN 0.497 nan 8.250 nan 0.000 0.429 318 V N 3.646 123.602 119.914 0.070 0.000 2.398 318 V HA 0.531 4.651 4.120 0.000 0.000 0.286 318 V C -0.253 175.894 176.094 0.088 0.000 1.026 318 V CA -0.728 61.630 62.300 0.097 0.000 0.868 318 V CB 0.947 32.829 31.823 0.099 0.000 0.982 318 V HN 0.796 nan 8.190 nan 0.000 0.443 319 I N 5.349 125.983 120.570 0.106 0.000 2.389 319 I HA 0.476 4.646 4.170 0.000 0.000 0.288 319 I C -0.629 175.565 176.117 0.128 0.000 0.999 319 I CA -0.731 60.630 61.300 0.100 0.000 1.129 319 I CB 1.957 40.010 38.000 0.089 0.000 1.288 319 I HN 0.260 nan 8.210 nan 0.000 0.444 320 V N 4.866 124.858 119.914 0.130 0.000 2.417 320 V HA 0.385 4.506 4.120 0.000 0.000 0.291 320 V C 0.074 176.287 176.094 0.199 0.000 1.024 320 V CA -0.370 62.035 62.300 0.176 0.000 0.861 320 V CB 1.778 33.703 31.823 0.169 0.000 0.985 320 V HN 0.706 nan 8.190 nan 0.000 0.436 321 T N 4.159 118.860 114.554 0.244 0.000 2.821 321 T HA 0.234 4.584 4.350 0.000 0.000 0.307 321 T C 0.169 175.051 174.700 0.302 0.000 1.034 321 T CA -0.444 61.815 62.100 0.265 0.000 0.953 321 T CB 0.413 69.447 68.868 0.277 0.000 0.968 321 T HN 0.489 nan 8.240 nan 0.000 0.462 322 R N 1.903 122.556 120.500 0.254 0.000 2.442 322 R HA 0.617 4.957 4.340 0.000 0.000 0.291 322 R C 1.196 177.620 176.300 0.206 0.000 1.069 322 R CA -0.409 55.793 56.100 0.170 0.000 1.022 322 R CB 0.822 31.222 30.300 0.167 0.000 0.976 322 R HN 0.872 nan 8.270 nan 0.000 0.443 323 G N 1.493 110.337 108.800 0.073 0.000 2.773 323 G HA2 0.280 4.240 3.960 0.000 0.000 0.186 323 G HA3 0.280 4.240 3.960 0.000 0.000 0.186 323 G C -0.385 174.513 174.900 -0.004 0.000 1.411 323 G CA -0.791 44.372 45.100 0.105 0.000 1.054 323 G HN 0.697 nan 8.290 nan 0.000 0.579 324 R N 0.875 121.306 120.500 -0.115 0.000 2.441 324 R HA 0.339 4.679 4.340 0.000 0.000 0.284 324 R C -2.520 173.588 176.300 -0.320 0.000 1.070 324 R CA -1.334 54.596 56.100 -0.283 0.000 1.047 324 R CB 0.829 30.901 30.300 -0.381 0.000 1.016 324 R HN 0.261 nan 8.270 nan 0.000 0.477 325 P HA 0.013 nan 4.420 nan 0.000 0.271 325 P C -0.547 176.600 177.300 -0.255 0.000 1.244 325 P CA -0.256 62.723 63.100 -0.202 0.000 0.793 325 P CB 0.517 32.142 31.700 -0.125 0.000 0.984 326 A N 1.098 123.800 122.820 -0.196 0.000 2.371 326 A HA 0.425 4.745 4.320 0.000 0.000 0.257 326 A C -0.590 176.975 177.584 -0.031 0.000 1.089 326 A CA -0.170 51.742 52.037 -0.209 0.000 0.794 326 A CB -0.464 18.419 19.000 -0.196 0.000 1.029 326 A HN 0.532 nan 8.150 nan 0.000 0.488 327 F N 2.460 122.311 119.950 -0.165 0.000 2.482 327 F HA 0.557 5.085 4.527 0.000 0.000 0.331 327 F C -0.698 175.052 175.800 -0.084 0.000 1.115 327 F CA -1.160 56.769 58.000 -0.118 0.000 0.955 327 F CB 1.585 40.508 39.000 -0.129 0.000 1.136 327 F HN 0.520 nan 8.300 nan 0.000 0.452 328 N N 4.564 122.677 118.700 -0.978 0.000 2.410 328 N HA 0.381 5.121 4.740 0.000 0.000 0.287 328 N C 0.299 175.205 175.510 -1.007 0.000 1.044 328 N CA 0.020 52.563 53.050 -0.844 0.000 0.881 328 N CB 2.127 40.397 38.487 -0.361 0.000 1.405 328 N HN 0.804 nan 8.380 nan 0.000 0.490 329 A N 2.098 124.374 122.820 -0.907 0.000 1.873 329 A HA 0.165 4.485 4.320 0.000 0.000 0.218 329 A C 1.155 178.635 177.584 -0.173 0.000 1.193 329 A CA 1.979 53.771 52.037 -0.409 0.000 0.629 329 A CB -1.061 17.840 19.000 -0.164 0.000 0.826 329 A HN 1.031 nan 8.150 nan 0.000 0.447 330 G N -3.351 105.355 108.800 -0.158 0.000 2.725 330 G HA2 0.142 4.103 3.960 0.000 0.000 0.220 330 G HA3 0.142 4.103 3.960 0.000 0.000 0.220 330 G C 0.608 175.485 174.900 -0.039 0.000 1.357 330 G CA 1.103 46.154 45.100 -0.082 0.000 0.866 330 G HN 1.323 nan 8.290 nan 0.000 0.548 331 E N -0.891 119.298 120.200 -0.018 0.000 2.031 331 E HA 0.042 4.392 4.350 0.000 0.000 0.193 331 E C 3.258 179.870 176.600 0.020 0.000 0.994 331 E CA 2.735 59.134 56.400 -0.002 0.000 0.800 331 E CB -1.200 28.502 29.700 0.003 0.000 0.752 331 E HN 2.188 nan 8.360 nan 0.000 0.447 332 G N 0.560 109.383 108.800 0.038 0.000 2.446 332 G HA2 -0.012 3.948 3.960 0.000 0.000 0.217 332 G HA3 -0.012 3.948 3.960 0.000 0.000 0.217 332 G C 1.964 176.917 174.900 0.088 0.000 1.168 332 G CA 1.486 46.633 45.100 0.078 0.000 0.771 332 G HN 0.793 nan 8.290 nan 0.000 0.551 333 G N -0.081 108.764 108.800 0.074 0.000 2.432 333 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 333 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 333 G C 1.805 176.734 174.900 0.047 0.000 1.135 333 G CA 1.499 46.652 45.100 0.088 0.000 0.767 333 G HN 0.486 nan 8.290 nan 0.000 0.550 334 K N 0.251 120.660 120.400 0.016 0.000 2.097 334 K HA -0.055 4.265 4.320 0.000 0.000 0.205 334 K C 3.016 179.614 176.600 -0.003 0.000 1.050 334 K CA 1.616 57.902 56.287 -0.002 0.000 0.938 334 K CB -0.441 32.050 32.500 -0.015 0.000 0.718 334 K HN 0.354 nan 8.250 nan 0.000 0.442 335 K N 0.676 121.081 120.400 0.008 0.000 2.032 335 K HA 0.050 4.370 4.320 0.000 0.000 0.209 335 K C 2.311 178.897 176.600 -0.022 0.000 1.048 335 K CA 1.733 58.018 56.287 -0.003 0.000 0.927 335 K CB -0.872 31.640 32.500 0.021 0.000 0.712 335 K HN 0.486 nan 8.250 nan 0.000 0.441 336 L N 0.544 121.764 121.223 -0.005 0.000 2.079 336 L HA -0.166 4.174 4.340 0.000 0.000 0.210 336 L C 2.423 179.271 176.870 -0.036 0.000 1.081 336 L CA 1.153 55.978 54.840 -0.026 0.000 0.752 336 L CB -0.830 41.232 42.059 0.004 0.000 0.896 336 L HN 0.077 nan 8.230 nan 0.000 0.433 337 V N -0.343 119.557 119.914 -0.024 0.000 2.358 337 V HA -0.261 3.859 4.120 0.000 0.000 0.246 337 V C 2.159 178.221 176.094 -0.054 0.000 1.047 337 V CA 1.786 64.066 62.300 -0.034 0.000 1.035 337 V CB -0.500 31.312 31.823 -0.019 0.000 0.658 337 V HN 0.414 nan 8.190 nan 0.000 0.452 338 D N 0.236 120.600 120.400 -0.060 0.000 2.097 338 D HA -0.159 4.481 4.640 0.000 0.000 0.195 338 D C 2.255 178.464 176.300 -0.151 0.000 0.989 338 D CA 1.332 55.283 54.000 -0.082 0.000 0.827 338 D CB -0.194 40.565 40.800 -0.069 0.000 0.966 338 D HN 0.429 nan 8.370 nan 0.000 0.456 339 K N 0.723 121.008 120.400 -0.191 0.000 2.032 339 K HA -0.084 4.236 4.320 0.000 0.000 0.209 339 K C 2.209 178.546 176.600 -0.438 0.000 1.048 339 K CA 1.237 57.282 56.287 -0.404 0.000 0.927 339 K CB -0.166 32.184 32.500 -0.250 0.000 0.712 339 K HN 0.021 nan 8.250 nan 0.000 0.441 340 A N 1.140 123.884 122.820 -0.126 0.000 1.908 340 A HA -0.156 4.164 4.320 0.000 0.000 0.218 340 A C 2.413 180.017 177.584 0.033 0.000 1.181 340 A CA 1.712 53.759 52.037 0.018 0.000 0.627 340 A CB -0.798 18.194 19.000 -0.014 0.000 0.818 340 A HN 0.093 nan 8.150 nan 0.000 0.445 341 V N -0.224 119.676 119.914 -0.023 0.000 2.343 341 V HA -0.240 3.880 4.120 0.000 0.000 0.247 341 V C 3.036 179.164 176.094 0.057 0.000 1.051 341 V CA 1.923 64.242 62.300 0.033 0.000 1.036 341 V CB -1.341 30.481 31.823 -0.001 0.000 0.654 341 V HN 0.640 nan 8.190 nan 0.000 0.451 342 A N -0.580 122.196 122.820 -0.073 0.000 1.845 342 A HA -0.222 4.098 4.320 0.000 0.000 0.215 342 A C 2.102 179.722 177.584 0.060 0.000 1.195 342 A CA 2.030 54.015 52.037 -0.088 0.000 0.616 342 A CB -0.871 17.971 19.000 -0.263 0.000 0.832 342 A HN 0.521 nan 8.150 nan 0.000 0.443 343 Y N -1.870 118.528 120.300 0.163 0.000 2.165 343 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 343 Y C 2.339 178.455 175.900 0.361 0.000 1.155 343 Y CA 1.034 59.290 58.100 0.260 0.000 1.164 343 Y CB -1.307 37.272 38.460 0.198 0.000 0.978 343 Y HN 0.474 nan 8.280 nan 0.000 0.513 344 Y N 0.799 121.275 120.300 0.294 0.000 2.224 344 Y HA -0.227 4.323 4.550 0.000 0.000 0.289 344 Y C 2.543 178.518 175.900 0.125 0.000 1.146 344 Y CA 2.266 60.492 58.100 0.210 0.000 1.182 344 Y CB -0.667 37.875 38.460 0.136 0.000 0.983 344 Y HN 0.128 nan 8.280 nan 0.000 0.524 345 K N 0.545 121.049 120.400 0.174 0.000 2.057 345 K HA -0.209 4.111 4.320 0.000 0.000 0.207 345 K C 1.855 178.441 176.600 -0.024 0.000 1.049 345 K CA 1.931 58.245 56.287 0.045 0.000 0.931 345 K CB -0.999 31.532 32.500 0.052 0.000 0.714 345 K HN 0.641 nan 8.250 nan 0.000 0.440 346 E N -0.233 119.994 120.200 0.044 0.000 2.160 346 E HA -0.084 4.266 4.350 0.000 0.000 0.195 346 E C 2.031 178.453 176.600 -0.296 0.000 0.991 346 E CA 0.940 57.320 56.400 -0.033 0.000 0.810 346 E CB -0.148 29.661 29.700 0.182 0.000 0.742 346 E HN 0.608 nan 8.360 nan 0.000 0.466 347 A N 0.041 122.658 122.820 -0.339 0.000 2.278 347 A HA 0.340 4.660 4.320 0.000 0.000 0.212 347 A C 1.499 178.894 177.584 -0.314 0.000 1.213 347 A CA 0.613 52.377 52.037 -0.454 0.000 0.840 347 A CB -0.180 18.633 19.000 -0.311 0.000 0.866 347 A HN 0.303 nan 8.150 nan 0.000 0.489 348 G N -1.723 106.905 108.800 -0.286 0.000 2.136 348 G HA2 -0.026 3.934 3.960 0.000 0.000 0.242 348 G HA3 -0.026 3.934 3.960 0.000 0.000 0.242 348 G C 0.574 175.340 174.900 -0.222 0.000 0.989 348 G CA 0.240 45.209 45.100 -0.218 0.000 0.682 348 G HN 1.388 nan 8.290 nan 0.000 0.522 349 G N -1.231 107.343 108.800 -0.376 0.000 2.434 349 G HA2 0.689 4.649 3.960 0.000 0.000 0.330 349 G HA3 0.689 4.649 3.960 0.000 0.000 0.330 349 G C -0.260 174.617 174.900 -0.038 0.000 1.155 349 G CA 0.437 45.251 45.100 -0.476 0.000 0.917 349 G HN 0.959 nan 8.290 nan 0.000 0.493 350 T N 1.094 115.752 114.554 0.172 0.000 2.815 350 T HA 0.559 4.909 4.350 0.000 0.000 0.289 350 T C -0.647 174.211 174.700 0.263 0.000 1.000 350 T CA -0.525 61.694 62.100 0.197 0.000 0.958 350 T CB 0.264 69.189 68.868 0.095 0.000 0.944 350 T HN 0.284 nan 8.240 nan 0.000 0.442 351 L N 4.676 126.031 121.223 0.219 0.000 2.313 351 L HA 0.719 5.059 4.340 0.000 0.000 0.283 351 L C 0.949 177.847 176.870 0.046 0.000 1.013 351 L CA -0.910 53.986 54.840 0.094 0.000 0.816 351 L CB 1.643 43.704 42.059 0.004 0.000 1.236 351 L HN 0.821 nan 8.230 nan 0.000 0.419 352 G N 2.608 111.424 108.800 0.027 0.000 2.477 352 G HA2 0.588 4.548 3.960 0.000 0.000 0.304 352 G HA3 0.588 4.548 3.960 0.000 0.000 0.304 352 G C -1.042 173.858 174.900 0.000 0.000 1.175 352 G CA -0.347 44.763 45.100 0.017 0.000 0.907 352 G HN 0.315 nan 8.290 nan 0.000 0.509 353 V N 1.031 120.944 119.914 -0.002 0.000 2.531 353 V HA 0.409 4.529 4.120 0.000 0.000 0.301 353 V C -0.770 175.320 176.094 -0.007 0.000 1.034 353 V CA -0.864 61.431 62.300 -0.008 0.000 0.865 353 V CB 1.701 33.517 31.823 -0.012 0.000 0.995 353 V HN 0.704 nan 8.190 nan 0.000 0.424 354 E N 2.700 122.895 120.200 -0.008 0.000 2.202 354 E HA 0.517 4.867 4.350 0.000 0.000 0.272 354 E C 0.955 177.545 176.600 -0.017 0.000 0.951 354 E CA 0.080 56.474 56.400 -0.010 0.000 0.813 354 E CB 2.096 31.791 29.700 -0.007 0.000 1.151 354 E HN 0.773 nan 8.360 nan 0.000 0.398 355 E N 3.341 123.527 120.200 -0.023 0.000 2.046 355 E HA -0.107 4.243 4.350 0.000 0.000 0.190 355 E C 0.548 177.122 176.600 -0.042 0.000 0.982 355 E CA 1.208 57.587 56.400 -0.035 0.000 0.800 355 E CB -0.084 29.596 29.700 -0.034 0.000 0.756 355 E HN 0.447 nan 8.360 nan 0.000 0.449 356 R N -0.961 119.518 120.500 -0.035 0.000 2.668 356 R HA 0.590 4.930 4.340 0.000 0.000 0.272 356 R C -0.668 175.614 176.300 -0.029 0.000 1.019 356 R CA -0.107 55.970 56.100 -0.038 0.000 0.894 356 R CB 1.961 32.230 30.300 -0.051 0.000 1.228 356 R HN 0.288 nan 8.270 nan 0.000 0.460 357 T N -2.225 112.313 114.554 -0.027 0.000 2.742 357 T HA 0.534 4.884 4.350 0.000 0.000 0.282 357 T C 0.938 175.609 174.700 -0.048 0.000 1.025 357 T CA -0.325 61.758 62.100 -0.029 0.000 1.020 357 T CB 1.467 70.325 68.868 -0.016 0.000 1.317 357 T HN 0.538 nan 8.240 nan 0.000 0.538 358 G N 0.352 109.120 108.800 -0.053 0.000 2.529 358 G HA2 0.371 4.331 3.960 0.000 0.000 0.167 358 G HA3 0.371 4.331 3.960 0.000 0.000 0.167 358 G C 0.777 175.620 174.900 -0.094 0.000 1.615 358 G CA 0.038 45.093 45.100 -0.074 0.000 0.885 358 G HN 1.078 nan 8.290 nan 0.000 0.394 359 G N -0.193 108.545 108.800 -0.103 0.000 2.442 359 G HA2 0.490 4.450 3.960 0.000 0.000 0.249 359 G HA3 0.490 4.450 3.960 0.000 0.000 0.249 359 G C 0.476 175.305 174.900 -0.119 0.000 1.263 359 G CA 0.346 45.373 45.100 -0.121 0.000 0.846 359 G HN 0.649 nan 8.290 nan 0.000 0.555 360 G N 0.101 108.815 108.800 -0.143 0.000 2.599 360 G HA2 0.564 4.524 3.960 0.000 0.000 0.264 360 G HA3 0.564 4.524 3.960 0.000 0.000 0.264 360 G C 0.366 175.175 174.900 -0.153 0.000 1.200 360 G CA 0.547 45.553 45.100 -0.156 0.000 0.896 360 G HN 1.058 nan 8.290 nan 0.000 0.536 361 T N -2.888 111.562 114.554 -0.174 0.000 2.626 361 T HA 0.351 4.701 4.350 0.000 0.000 0.279 361 T C 0.271 174.883 174.700 -0.147 0.000 0.983 361 T CA -0.463 61.556 62.100 -0.134 0.000 1.059 361 T CB 1.374 70.173 68.868 -0.115 0.000 1.396 361 T HN 0.194 nan 8.240 nan 0.000 0.519 362 D N 0.216 120.578 120.400 -0.065 0.000 2.350 362 D HA 0.090 4.730 4.640 0.000 0.000 0.216 362 D C 2.102 178.350 176.300 -0.087 0.000 0.968 362 D CA 1.064 55.069 54.000 0.007 0.000 0.894 362 D CB -0.490 40.345 40.800 0.057 0.000 0.909 362 D HN 0.663 nan 8.370 nan 0.000 0.520 363 A N 1.069 123.744 122.820 -0.242 0.000 1.933 363 A HA -0.083 4.237 4.320 0.000 0.000 0.218 363 A C 2.351 179.677 177.584 -0.430 0.000 1.175 363 A CA 1.809 53.584 52.037 -0.436 0.000 0.628 363 A CB -0.520 18.014 19.000 -0.778 0.000 0.814 363 A HN 0.238 nan 8.150 nan 0.000 0.444 364 A N -1.434 121.166 122.820 -0.367 0.000 1.940 364 A HA -0.098 4.222 4.320 0.000 0.000 0.219 364 A C 2.065 179.524 177.584 -0.208 0.000 1.176 364 A CA 1.707 53.601 52.037 -0.238 0.000 0.631 364 A CB -0.694 18.102 19.000 -0.341 0.000 0.814 364 A HN 0.584 nan 8.150 nan 0.000 0.446 365 Y N -0.569 119.692 120.300 -0.066 0.000 2.243 365 Y HA 0.127 4.677 4.550 0.000 0.000 0.293 365 Y C 2.897 178.781 175.900 -0.027 0.000 1.124 365 Y CA 0.330 58.405 58.100 -0.041 0.000 1.159 365 Y CB -0.783 37.640 38.460 -0.061 0.000 1.008 365 Y HN 0.296 nan 8.280 nan 0.000 0.527 366 A N 0.154 123.031 122.820 0.095 0.000 1.933 366 A HA -0.131 4.189 4.320 0.000 0.000 0.218 366 A C 2.413 180.030 177.584 0.054 0.000 1.175 366 A CA 1.764 53.829 52.037 0.046 0.000 0.628 366 A CB -1.174 17.820 19.000 -0.009 0.000 0.814 366 A HN 0.375 nan 8.150 nan 0.000 0.444 367 A N -0.239 122.619 122.820 0.063 0.000 2.070 367 A HA -0.002 4.318 4.320 0.000 0.000 0.220 367 A C 2.006 179.661 177.584 0.118 0.000 1.159 367 A CA 1.285 53.412 52.037 0.149 0.000 0.656 367 A CB -0.598 18.612 19.000 0.351 0.000 0.800 367 A HN 0.504 nan 8.150 nan 0.000 0.453 368 L N 0.546 121.831 121.223 0.103 0.000 2.265 368 L HA -0.172 4.168 4.340 0.000 0.000 0.215 368 L C 2.752 179.663 176.870 0.069 0.000 1.117 368 L CA 1.366 56.260 54.840 0.091 0.000 0.782 368 L CB -0.503 41.623 42.059 0.113 0.000 0.914 368 L HN 0.606 nan 8.230 nan 0.000 0.441 369 S N -0.614 115.122 115.700 0.060 0.000 2.481 369 S HA 0.022 4.492 4.470 0.000 0.000 0.231 369 S C 1.670 176.287 174.600 0.029 0.000 0.996 369 S CA 0.577 58.800 58.200 0.039 0.000 0.942 369 S CB 0.044 63.261 63.200 0.028 0.000 0.768 369 S HN 0.560 nan 8.310 nan 0.000 0.520 370 G N 0.759 109.582 108.800 0.040 0.000 2.157 370 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 370 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 370 G C -0.006 174.905 174.900 0.019 0.000 0.979 370 G CA 0.197 45.314 45.100 0.029 0.000 0.650 370 G HN 0.508 nan 8.290 nan 0.000 0.529 371 K N 0.457 120.868 120.400 0.018 0.000 2.087 371 K HA 0.518 4.839 4.320 0.000 0.000 0.255 371 K C -2.530 174.096 176.600 0.043 0.000 0.988 371 K CA -2.021 54.262 56.287 -0.007 0.000 0.915 371 K CB 0.692 33.170 32.500 -0.037 0.000 1.043 371 K HN 0.010 nan 8.250 nan 0.000 0.457 372 P HA 0.111 nan 4.420 nan 0.000 0.271 372 P C -0.873 176.521 177.300 0.158 0.000 1.216 372 P CA -0.162 63.023 63.100 0.142 0.000 0.771 372 P CB 0.605 32.449 31.700 0.241 0.000 0.864 373 V N 4.797 124.815 119.914 0.172 0.000 2.789 373 V HA 0.532 4.652 4.120 0.000 0.000 0.311 373 V C -0.190 175.961 176.094 0.095 0.000 1.073 373 V CA -0.664 61.696 62.300 0.100 0.000 0.921 373 V CB 2.340 34.181 31.823 0.030 0.000 1.009 373 V HN 0.462 nan 8.190 nan 0.000 0.426 374 I N 2.634 123.192 120.570 -0.021 0.000 2.582 374 I HA 0.750 4.920 4.170 0.000 0.000 0.292 374 I C -0.931 175.078 176.117 -0.181 0.000 1.066 374 I CA -0.277 60.990 61.300 -0.055 0.000 1.053 374 I CB 2.245 40.211 38.000 -0.057 0.000 1.241 374 I HN 0.864 nan 8.210 nan 0.000 0.421 375 E N 3.845 123.936 120.200 -0.183 0.000 2.320 375 E HA 0.622 4.972 4.350 0.000 0.000 0.264 375 E C -0.521 175.959 176.600 -0.201 0.000 0.923 375 E CA -0.320 55.941 56.400 -0.233 0.000 0.796 375 E CB 1.896 31.442 29.700 -0.256 0.000 1.262 375 E HN 0.533 nan 8.360 nan 0.000 0.428 376 S N 0.862 116.439 115.700 -0.204 0.000 3.807 376 S HA -0.126 4.344 4.470 0.000 0.000 0.304 376 S C 0.461 174.945 174.600 -0.192 0.000 1.152 376 S CA 0.715 58.820 58.200 -0.158 0.000 0.852 376 S CB -2.027 61.108 63.200 -0.108 0.000 0.924 376 S HN 0.573 nan 8.310 nan 0.000 0.545 377 L N 0.431 121.464 121.223 -0.316 0.000 2.611 377 L HA 0.273 4.613 4.340 0.000 0.000 0.229 377 L C 1.646 178.525 176.870 0.015 0.000 1.137 377 L CA 0.341 54.997 54.840 -0.308 0.000 0.901 377 L CB -0.396 41.202 42.059 -0.768 0.000 1.098 377 L HN 0.504 nan 8.230 nan 0.000 0.456 378 G N 0.096 108.933 108.800 0.062 0.000 2.535 378 G HA2 0.445 4.405 3.960 0.000 0.000 0.282 378 G HA3 0.445 4.405 3.960 0.000 0.000 0.282 378 G C -0.126 174.829 174.900 0.093 0.000 1.350 378 G CA -0.691 44.507 45.100 0.163 0.000 1.039 378 G HN -0.029 nan 8.290 nan 0.000 0.509 379 L N 1.799 123.073 121.223 0.084 0.000 2.397 379 L HA 0.250 4.590 4.340 0.000 0.000 0.271 379 L C -1.657 175.251 176.870 0.062 0.000 1.148 379 L CA -1.481 53.409 54.840 0.084 0.000 0.825 379 L CB 1.205 43.314 42.059 0.085 0.000 1.117 379 L HN 0.322 nan 8.230 nan 0.000 0.456 380 P HA 0.230 nan 4.420 nan 0.000 0.276 380 P C -0.420 176.957 177.300 0.128 0.000 1.230 380 P CA -0.012 63.153 63.100 0.108 0.000 0.776 380 P CB 1.668 33.446 31.700 0.130 0.000 0.888 381 G N 1.400 110.295 108.800 0.158 0.000 2.815 381 G HA2 0.672 4.632 3.960 0.000 0.000 0.305 381 G HA3 0.672 4.632 3.960 0.000 0.000 0.305 381 G C -2.221 172.764 174.900 0.141 0.000 1.277 381 G CA -0.582 44.588 45.100 0.116 0.000 0.795 381 G HN 0.478 nan 8.290 nan 0.000 0.528 382 F N -1.683 118.045 119.950 -0.369 0.000 2.693 382 F HA 0.537 5.064 4.527 0.000 0.000 0.309 382 F C 0.761 176.321 175.800 -0.400 0.000 1.129 382 F CA 0.761 58.476 58.000 -0.475 0.000 0.948 382 F CB 1.656 40.228 39.000 -0.714 0.000 1.315 382 F HN 1.765 nan 8.300 nan 0.000 0.447 383 G N 2.085 110.148 108.800 -1.229 0.000 2.225 383 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 383 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 383 G C -0.223 174.492 174.900 -0.308 0.000 0.988 383 G CA 0.209 44.888 45.100 -0.702 0.000 0.625 383 G HN 1.407 nan 8.290 nan 0.000 0.527 384 Y N -0.687 119.517 120.300 -0.160 0.000 2.497 384 Y HA 0.544 5.094 4.550 0.000 0.000 0.334 384 Y C 1.195 177.122 175.900 0.045 0.000 1.199 384 Y CA -0.412 57.689 58.100 0.003 0.000 1.425 384 Y CB 0.142 38.664 38.460 0.104 0.000 1.291 384 Y HN 0.473 nan 8.280 nan 0.000 0.562 385 H N 0.512 119.567 119.070 -0.026 0.000 2.756 385 H HA -0.158 4.398 4.556 0.000 0.000 0.315 385 H C -0.192 175.033 175.328 -0.171 0.000 1.210 385 H CA 0.944 56.929 56.048 -0.104 0.000 1.150 385 H CB -1.290 28.446 29.762 -0.044 0.000 1.463 385 H HN 0.914 nan 8.280 nan 0.000 0.427 386 S N -1.321 114.313 115.700 -0.109 0.000 2.672 386 S HA 0.318 4.788 4.470 0.000 0.000 0.271 386 S C 0.124 174.678 174.600 -0.076 0.000 1.171 386 S CA -0.734 57.395 58.200 -0.117 0.000 0.817 386 S CB 2.039 65.113 63.200 -0.211 0.000 1.150 386 S HN -0.026 nan 8.310 nan 0.000 0.478 387 D N 0.685 121.060 120.400 -0.042 0.000 2.339 387 D HA 0.291 4.931 4.640 0.000 0.000 0.217 387 D C -0.038 176.291 176.300 0.049 0.000 1.050 387 D CA 0.340 54.344 54.000 0.006 0.000 0.856 387 D CB 0.101 40.907 40.800 0.009 0.000 0.922 387 D HN 0.390 nan 8.370 nan 0.000 0.518 388 K N 0.393 120.816 120.400 0.038 0.000 2.090 388 K HA 0.589 4.909 4.320 0.000 0.000 0.250 388 K C 0.034 176.739 176.600 0.176 0.000 1.004 388 K CA -0.695 55.662 56.287 0.117 0.000 0.919 388 K CB 1.335 33.917 32.500 0.137 0.000 1.045 388 K HN -0.137 nan 8.250 nan 0.000 0.471 389 A N 1.651 124.635 122.820 0.274 0.000 2.488 389 A HA 0.008 4.328 4.320 0.000 0.000 0.249 389 A C -0.111 177.716 177.584 0.405 0.000 1.083 389 A CA 0.031 52.276 52.037 0.347 0.000 0.768 389 A CB -0.046 19.192 19.000 0.397 0.000 1.017 389 A HN 0.761 nan 8.150 nan 0.000 0.496 390 E N 1.519 121.910 120.200 0.318 0.000 2.301 390 E HA 0.519 4.869 4.350 0.000 0.000 0.275 390 E C -1.139 175.581 176.600 0.200 0.000 1.030 390 E CA -0.311 56.217 56.400 0.213 0.000 0.852 390 E CB 0.592 30.437 29.700 0.241 0.000 1.060 390 E HN 0.677 nan 8.360 nan 0.000 0.401 391 Y N 0.577 120.907 120.300 0.050 0.000 2.670 391 Y HA 0.575 5.126 4.550 0.000 0.000 0.334 391 Y C -1.536 174.339 175.900 -0.041 0.000 1.185 391 Y CA -1.241 56.743 58.100 -0.193 0.000 1.053 391 Y CB 0.539 38.513 38.460 -0.809 0.000 1.298 391 Y HN 0.207 nan 8.280 nan 0.000 0.459 392 V N -1.016 119.033 119.914 0.225 0.000 2.864 392 V HA 0.571 4.691 4.120 0.000 0.000 0.314 392 V C -1.091 175.141 176.094 0.229 0.000 1.073 392 V CA -0.774 61.641 62.300 0.193 0.000 0.956 392 V CB 1.899 33.791 31.823 0.114 0.000 1.023 392 V HN 0.866 nan 8.190 nan 0.000 0.435 393 D N 2.152 122.668 120.400 0.193 0.000 2.393 393 D HA 0.284 4.924 4.640 0.000 0.000 0.232 393 D C 1.290 177.642 176.300 0.085 0.000 1.192 393 D CA -0.267 53.814 54.000 0.135 0.000 0.882 393 D CB 0.861 41.749 40.800 0.146 0.000 1.038 393 D HN 0.701 nan 8.370 nan 0.000 0.499 394 I N 1.211 121.810 120.570 0.048 0.000 2.493 394 I HA -0.170 4.000 4.170 0.000 0.000 0.254 394 I C 1.555 177.691 176.117 0.032 0.000 1.160 394 I CA 0.897 62.220 61.300 0.038 0.000 1.445 394 I CB -0.461 37.553 38.000 0.023 0.000 1.086 394 I HN 0.241 nan 8.210 nan 0.000 0.433 395 S N 1.775 117.493 115.700 0.030 0.000 2.500 395 S HA 0.080 4.550 4.470 0.000 0.000 0.239 395 S C 1.950 176.574 174.600 0.040 0.000 0.989 395 S CA 0.642 58.858 58.200 0.026 0.000 0.951 395 S CB -0.407 62.806 63.200 0.022 0.000 0.759 395 S HN 0.613 nan 8.310 nan 0.000 0.523 396 A N 0.957 123.818 122.820 0.068 0.000 2.238 396 A HA 0.433 4.754 4.320 0.000 0.000 0.210 396 A C 1.833 179.479 177.584 0.104 0.000 1.179 396 A CA -0.061 52.038 52.037 0.105 0.000 0.827 396 A CB -0.581 18.515 19.000 0.161 0.000 0.856 396 A HN 0.537 nan 8.150 nan 0.000 0.488 397 I N 0.457 121.064 120.570 0.062 0.000 2.118 397 I HA -0.215 3.955 4.170 0.000 0.000 0.241 397 I C -0.511 175.619 176.117 0.022 0.000 1.070 397 I CA 1.673 62.999 61.300 0.044 0.000 1.327 397 I CB -1.196 36.808 38.000 0.006 0.000 1.034 397 I HN 0.194 nan 8.210 nan 0.000 0.405 398 P HA -0.200 nan 4.420 nan 0.000 0.214 398 P C 1.301 178.565 177.300 -0.061 0.000 1.163 398 P CA 1.679 64.688 63.100 -0.152 0.000 0.883 398 P CB -0.214 31.296 31.700 -0.318 0.000 0.788 399 R N -0.822 119.685 120.500 0.012 0.000 2.120 399 R HA -0.029 4.311 4.340 0.000 0.000 0.234 399 R C 2.092 178.593 176.300 0.335 0.000 1.123 399 R CA 1.009 57.172 56.100 0.106 0.000 0.975 399 R CB -0.736 29.470 30.300 -0.157 0.000 0.866 399 R HN 0.051 nan 8.270 nan 0.000 0.446 400 R N 1.304 121.998 120.500 0.323 0.000 2.066 400 R HA 0.036 4.376 4.340 0.000 0.000 0.232 400 R C 2.398 178.855 176.300 0.261 0.000 1.131 400 R CA 1.151 57.458 56.100 0.344 0.000 0.955 400 R CB -0.673 29.774 30.300 0.246 0.000 0.851 400 R HN 0.331 nan 8.270 nan 0.000 0.432 401 L N -0.602 120.731 121.223 0.183 0.000 2.046 401 L HA -0.211 4.129 4.340 0.000 0.000 0.208 401 L C 2.453 179.407 176.870 0.140 0.000 1.077 401 L CA 1.357 56.278 54.840 0.136 0.000 0.747 401 L CB -0.656 41.449 42.059 0.075 0.000 0.896 401 L HN 0.132 nan 8.230 nan 0.000 0.432 402 Y N 0.555 120.886 120.300 0.053 0.000 2.097 402 Y HA -0.364 4.186 4.550 0.000 0.000 0.282 402 Y C 2.790 178.743 175.900 0.088 0.000 1.152 402 Y CA 2.156 60.291 58.100 0.057 0.000 1.136 402 Y CB -0.152 38.374 38.460 0.110 0.000 0.975 402 Y HN 0.058 nan 8.280 nan 0.000 0.498 403 M N -0.105 119.710 119.600 0.359 0.000 2.108 403 M HA -0.198 4.282 4.480 0.000 0.000 0.261 403 M C 2.253 178.618 176.300 0.110 0.000 1.066 403 M CA 2.198 57.678 55.300 0.300 0.000 1.107 403 M CB -0.350 32.530 32.600 0.467 0.000 1.356 403 M HN 0.383 nan 8.290 nan 0.000 0.406 404 A N 0.402 123.303 122.820 0.135 0.000 1.877 404 A HA -0.075 4.246 4.320 0.000 0.000 0.216 404 A C 2.355 179.951 177.584 0.020 0.000 1.186 404 A CA 2.119 54.236 52.037 0.134 0.000 0.620 404 A CB -1.351 17.796 19.000 0.245 0.000 0.822 404 A HN 0.690 nan 8.150 nan 0.000 0.443 405 A N -0.694 122.096 122.820 -0.050 0.000 1.883 405 A HA -0.140 4.180 4.320 0.000 0.000 0.217 405 A C 2.347 179.788 177.584 -0.239 0.000 1.186 405 A CA 2.039 54.001 52.037 -0.125 0.000 0.624 405 A CB -0.652 18.257 19.000 -0.152 0.000 0.822 405 A HN 0.381 nan 8.150 nan 0.000 0.444 406 R N -0.928 119.313 120.500 -0.431 0.000 2.091 406 R HA -0.016 4.324 4.340 0.000 0.000 0.238 406 R C 2.293 178.268 176.300 -0.541 0.000 1.136 406 R CA 1.369 57.062 56.100 -0.679 0.000 0.959 406 R CB -1.445 28.137 30.300 -1.197 0.000 0.856 406 R HN 0.692 nan 8.270 nan 0.000 0.437 407 L N -0.242 120.813 121.223 -0.281 0.000 2.017 407 L HA -0.119 4.221 4.340 0.000 0.000 0.208 407 L C 2.442 179.273 176.870 -0.065 0.000 1.073 407 L CA 1.766 56.580 54.840 -0.043 0.000 0.745 407 L CB -0.410 41.681 42.059 0.053 0.000 0.894 407 L HN 0.263 nan 8.230 nan 0.000 0.432 408 I N -0.810 119.725 120.570 -0.058 0.000 2.179 408 I HA -0.366 3.804 4.170 0.000 0.000 0.242 408 I C 2.579 178.676 176.117 -0.033 0.000 1.088 408 I CA 1.512 62.788 61.300 -0.039 0.000 1.357 408 I CB -0.220 37.760 38.000 -0.033 0.000 1.051 408 I HN 0.291 nan 8.210 nan 0.000 0.409 409 M N -0.202 119.362 119.600 -0.060 0.000 2.086 409 M HA -0.241 4.239 4.480 0.000 0.000 0.261 409 M C 2.157 178.444 176.300 -0.022 0.000 1.067 409 M CA 1.760 57.044 55.300 -0.026 0.000 1.116 409 M CB -0.651 31.903 32.600 -0.077 0.000 1.348 409 M HN 0.296 nan 8.290 nan 0.000 0.407 410 D N 0.903 121.263 120.400 -0.066 0.000 2.092 410 D HA -0.158 4.482 4.640 0.000 0.000 0.193 410 D C 1.962 178.254 176.300 -0.014 0.000 0.994 410 D CA 1.419 55.411 54.000 -0.014 0.000 0.828 410 D CB 0.052 40.885 40.800 0.056 0.000 0.963 410 D HN 0.323 nan 8.370 nan 0.000 0.450 411 L N 0.293 121.476 121.223 -0.067 0.000 2.156 411 L HA -0.009 4.331 4.340 0.000 0.000 0.208 411 L C 2.762 179.660 176.870 0.046 0.000 1.095 411 L CA 1.015 55.772 54.840 -0.139 0.000 0.770 411 L CB -0.570 41.276 42.059 -0.355 0.000 0.914 411 L HN 0.104 nan 8.230 nan 0.000 0.439 412 G N -0.087 108.761 108.800 0.080 0.000 2.422 412 G HA2 -0.045 3.915 3.960 0.000 0.000 0.218 412 G HA3 -0.045 3.915 3.960 0.000 0.000 0.218 412 G C 0.991 175.989 174.900 0.162 0.000 1.146 412 G CA 0.726 45.930 45.100 0.174 0.000 0.769 412 G HN 0.443 nan 8.290 nan 0.000 0.547 413 A N 0.083 122.968 122.820 0.107 0.000 2.710 413 A HA 0.716 5.036 4.320 0.000 0.000 0.253 413 A C 1.377 179.011 177.584 0.083 0.000 1.658 413 A CA 0.281 52.366 52.037 0.080 0.000 0.851 413 A CB -0.637 18.394 19.000 0.053 0.000 1.658 413 A HN 0.735 nan 8.150 nan 0.000 0.585 414 G N 0.000 108.839 108.800 0.064 0.000 5.446 414 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 414 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 414 G CA 0.000 45.141 45.100 0.068 0.000 0.502 414 G HN 0.000 nan 8.290 nan 0.000 0.925