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 2nud_1_B DATA FIRST_RESID 26 DATA SEQUENCE FRALPGPSQR QLEVYDQCLI GAARWPDDXX KSNTPENRAY CQSMYNSIRS DATA SEQUENCE AGDEISRGGI TSFEELWGRA TEWRLSKLXX XEPLYSAFAS ERTSDTDAVT DATA SEQUENCE PLVKPYKSVL ARVVDHEDAH DEIMQDNLFG DLNVKVYRQT AYLHGNVIPL DATA SEQUENCE NTFRVATDTE YLRDRVAHLR TELGAKALKQ HLQRYNPDRI DHTNASYLPI DATA SEQUENCE IKDHLNDLYR QAISSDLSQA ELISLIARTH WWAASAMPDQ RGSAAKAEFA DATA SEQUENCE ARAIASAHGI ELPPFRNGNV SDIEAMLSGE EEFVEKYRSL LDSDCF 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 F HA 0.000 nan 4.527 nan 0.000 0.279 26 F C 0.000 175.798 175.800 -0.003 0.000 0.967 26 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 26 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 27 R N 1.479 121.393 120.500 -0.977 0.000 2.473 27 R HA 0.769 5.107 4.340 -0.002 0.000 0.303 27 R C -0.664 174.857 176.300 -1.298 0.000 1.002 27 R CA -0.374 55.228 56.100 -0.830 0.000 0.884 27 R CB 1.493 31.560 30.300 -0.388 0.000 1.173 27 R HN 1.049 nan 8.270 nan 0.000 0.464 28 A N 5.178 127.508 122.820 -0.816 0.000 2.603 28 A HA 0.064 4.383 4.320 -0.002 0.000 0.235 28 A C -0.142 177.245 177.584 -0.328 0.000 1.035 28 A CA 0.413 52.164 52.037 -0.477 0.000 0.755 28 A CB 0.022 18.911 19.000 -0.184 0.000 0.954 28 A HN 0.714 nan 8.150 nan 0.000 0.511 29 L N 3.275 124.387 121.223 -0.186 0.000 2.400 29 L HA 0.318 4.656 4.340 -0.002 0.000 0.264 29 L C -1.255 175.567 176.870 -0.080 0.000 1.061 29 L CA -1.963 52.800 54.840 -0.129 0.000 0.799 29 L CB 0.747 42.694 42.059 -0.188 0.000 1.240 29 L HN 0.466 nan 8.230 nan 0.000 0.461 30 P HA -0.105 nan 4.420 nan 0.000 0.216 30 P C 0.337 177.619 177.300 -0.030 0.000 1.153 30 P CA 1.307 64.391 63.100 -0.026 0.000 0.858 30 P CB 0.051 31.755 31.700 0.007 0.000 0.789 31 G N -1.830 106.942 108.800 -0.045 0.000 2.756 31 G HA2 -0.106 3.852 3.960 -0.002 0.000 0.678 31 G HA3 -0.106 3.852 3.960 -0.002 0.000 0.678 31 G C -2.964 171.915 174.900 -0.035 0.000 1.349 31 G CA -0.941 44.134 45.100 -0.042 0.000 0.847 31 G HN -0.055 nan 8.290 nan 0.000 0.548 32 P HA 0.276 nan 4.420 nan 0.000 0.265 32 P C 0.641 177.923 177.300 -0.031 0.000 1.187 32 P CA 0.704 63.771 63.100 -0.056 0.000 0.766 32 P CB 0.553 32.194 31.700 -0.098 0.000 0.820 33 S N 2.632 118.322 115.700 -0.016 0.000 2.592 33 S HA 0.079 4.548 4.470 -0.002 0.000 0.271 33 S C 1.166 175.767 174.600 0.002 0.000 1.326 33 S CA -0.518 57.681 58.200 -0.001 0.000 1.024 33 S CB 0.652 63.858 63.200 0.010 0.000 0.921 33 S HN 0.364 nan 8.310 nan 0.000 0.527 34 Q N 0.884 120.686 119.800 0.004 0.000 2.119 34 Q HA -0.033 4.306 4.340 -0.002 0.000 0.201 34 Q C 0.809 176.819 176.000 0.017 0.000 0.972 34 Q CA 1.038 56.845 55.803 0.007 0.000 0.847 34 Q CB -0.268 28.473 28.738 0.005 0.000 0.903 34 Q HN 0.722 nan 8.270 nan 0.000 0.433 35 R N 2.194 122.704 120.500 0.017 0.000 2.309 35 R HA 0.071 4.410 4.340 -0.002 0.000 0.331 35 R C -0.290 176.030 176.300 0.032 0.000 1.116 35 R CA 0.073 56.184 56.100 0.020 0.000 0.970 35 R CB 0.230 30.538 30.300 0.014 0.000 1.024 35 R HN 0.205 nan 8.270 nan 0.000 0.472 36 Q N 2.719 122.546 119.800 0.044 0.000 2.185 36 Q HA 0.300 4.638 4.340 -0.002 0.000 0.225 36 Q C -0.055 175.957 176.000 0.020 0.000 0.983 36 Q CA -0.853 54.997 55.803 0.079 0.000 0.950 36 Q CB 1.278 30.097 28.738 0.136 0.000 1.176 36 Q HN 0.450 nan 8.270 nan 0.000 0.510 37 L N 1.111 122.324 121.223 -0.015 0.000 2.467 37 L HA 0.092 4.430 4.340 -0.002 0.000 0.270 37 L C 0.449 177.220 176.870 -0.164 0.000 1.205 37 L CA -0.306 54.455 54.840 -0.132 0.000 0.828 37 L CB 0.166 42.065 42.059 -0.266 0.000 1.101 37 L HN 0.590 nan 8.230 nan 0.000 0.479 38 E N 0.604 120.726 120.200 -0.130 0.000 2.392 38 E HA 0.013 4.362 4.350 -0.002 0.000 0.264 38 E C 0.731 177.242 176.600 -0.149 0.000 1.024 38 E CA -0.006 56.352 56.400 -0.069 0.000 0.903 38 E CB 1.275 31.008 29.700 0.055 0.000 0.963 38 E HN 0.338 nan 8.360 nan 0.000 0.432 39 V N 4.667 124.531 119.914 -0.085 0.000 2.370 39 V HA -0.337 3.782 4.120 -0.002 0.000 0.252 39 V C 1.848 177.893 176.094 -0.082 0.000 1.068 39 V CA 2.444 64.683 62.300 -0.101 0.000 1.061 39 V CB -1.060 30.748 31.823 -0.024 0.000 0.656 39 V HN 0.866 nan 8.190 nan 0.000 0.455 40 Y N 1.118 121.373 120.300 -0.075 0.000 2.256 40 Y HA -0.212 4.337 4.550 -0.002 0.000 0.288 40 Y C 2.113 177.970 175.900 -0.071 0.000 1.155 40 Y CA 1.917 59.985 58.100 -0.054 0.000 1.203 40 Y CB -0.627 37.813 38.460 -0.032 0.000 0.980 40 Y HN 0.316 nan 8.280 nan 0.000 0.530 41 D N 0.225 120.090 120.400 -0.891 0.000 2.162 41 D HA -0.136 4.503 4.640 -0.002 0.000 0.203 41 D C 2.015 178.026 176.300 -0.480 0.000 0.967 41 D CA 1.301 54.797 54.000 -0.840 0.000 0.840 41 D CB -0.219 40.154 40.800 -0.711 0.000 0.972 41 D HN 0.593 nan 8.370 nan 0.000 0.482 42 Q N -0.005 119.494 119.800 -0.501 0.000 2.152 42 Q HA -0.131 4.208 4.340 -0.002 0.000 0.206 42 Q C 2.100 177.943 176.000 -0.262 0.000 0.985 42 Q CA 1.002 56.450 55.803 -0.590 0.000 0.863 42 Q CB -0.135 28.162 28.738 -0.736 0.000 0.904 42 Q HN 0.275 nan 8.270 nan 0.000 0.422 43 C N 0.088 119.284 119.300 -0.173 0.000 2.539 43 C HA 0.061 4.520 4.460 -0.002 0.000 0.271 43 C C 1.756 176.743 174.990 -0.005 0.000 1.412 43 C CA 0.281 59.276 59.018 -0.040 0.000 1.729 43 C CB -0.806 26.938 27.740 0.006 0.000 1.739 43 C HN 0.435 nan 8.230 nan 0.000 0.570 44 L N -0.253 120.929 121.223 -0.070 0.000 2.766 44 L HA 0.278 4.616 4.340 -0.002 0.000 0.242 44 L C 0.348 177.230 176.870 0.020 0.000 1.136 44 L CA -0.010 54.818 54.840 -0.019 0.000 0.933 44 L CB 0.003 42.017 42.059 -0.075 0.000 1.241 44 L HN 0.145 nan 8.230 nan 0.000 0.522 45 I N 1.529 122.102 120.570 0.005 0.000 2.533 45 I HA 0.106 4.275 4.170 -0.002 0.000 0.284 45 I C 1.458 177.644 176.117 0.115 0.000 1.109 45 I CA 0.929 62.257 61.300 0.046 0.000 1.412 45 I CB 0.119 38.133 38.000 0.022 0.000 1.396 45 I HN 0.396 nan 8.210 nan 0.000 0.543 46 G N 4.822 113.721 108.800 0.165 0.000 2.148 46 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.254 46 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.254 46 G C 0.512 175.561 174.900 0.248 0.000 0.981 46 G CA 0.205 45.439 45.100 0.224 0.000 0.670 46 G HN 0.994 nan 8.290 nan 0.000 0.528 47 A N -0.345 122.574 122.820 0.164 0.000 2.313 47 A HA 0.847 5.166 4.320 -0.002 0.000 0.261 47 A C 0.814 178.381 177.584 -0.030 0.000 1.090 47 A CA 0.778 52.866 52.037 0.086 0.000 0.807 47 A CB 0.872 19.912 19.000 0.067 0.000 1.055 47 A HN 2.034 nan 8.150 nan 0.000 0.492 48 A N 1.863 124.608 122.820 -0.125 0.000 2.786 48 A HA 0.473 4.792 4.320 -0.002 0.000 0.346 48 A C 0.121 177.469 177.584 -0.392 0.000 1.265 48 A CA -0.656 51.160 52.037 -0.368 0.000 0.858 48 A CB 0.009 18.777 19.000 -0.387 0.000 1.118 48 A HN 0.623 nan 8.150 nan 0.000 0.482 49 R N 1.742 122.075 120.500 -0.277 0.000 3.710 49 R HA 0.045 4.384 4.340 -0.002 0.000 0.201 49 R C -1.118 175.117 176.300 -0.109 0.000 1.641 49 R CA -0.133 55.892 56.100 -0.126 0.000 1.390 49 R CB -0.254 30.027 30.300 -0.033 0.000 1.341 49 R HN 0.736 nan 8.270 nan 0.000 0.728 50 W N 3.483 124.778 121.300 -0.008 0.000 2.295 50 W HA 0.031 4.690 4.660 -0.002 0.000 0.335 50 W C -0.783 175.736 176.519 -0.000 0.000 1.351 50 W CA -1.605 55.730 57.345 -0.015 0.000 1.273 50 W CB 0.356 29.794 29.460 -0.036 0.000 1.214 50 W HN 0.315 nan 8.180 nan 0.000 0.563 51 P HA -0.216 nan 4.420 nan 0.000 0.225 51 P C 0.629 178.005 177.300 0.128 0.000 1.148 51 P CA 1.764 64.953 63.100 0.149 0.000 0.779 51 P CB 0.174 31.948 31.700 0.124 0.000 0.780 52 D N -1.985 118.508 120.400 0.155 0.000 2.368 52 D HA 0.102 4.740 4.640 -0.002 0.000 0.218 52 D C 0.175 176.527 176.300 0.085 0.000 1.112 52 D CA -0.102 53.950 54.000 0.086 0.000 0.834 52 D CB 0.210 41.033 40.800 0.038 0.000 0.953 52 D HN 0.049 nan 8.370 nan 0.000 0.505 57 S N 1.853 117.581 115.700 0.047 0.000 2.537 57 S HA -0.090 4.379 4.470 -0.002 0.000 0.240 57 S C 1.107 175.743 174.600 0.061 0.000 0.981 57 S CA 1.481 59.711 58.200 0.051 0.000 0.948 57 S CB -0.200 63.030 63.200 0.049 0.000 0.759 57 S HN 0.435 nan 8.310 nan 0.000 0.531 58 N N 0.197 118.930 118.700 0.055 0.000 2.280 58 N HA 0.018 4.756 4.740 -0.002 0.000 0.192 58 N C -0.093 175.446 175.510 0.048 0.000 1.109 58 N CA 0.001 53.084 53.050 0.054 0.000 0.855 58 N CB -0.506 38.008 38.487 0.045 0.000 0.974 58 N HN 0.137 nan 8.380 nan 0.000 0.482 59 T N 2.896 117.478 114.554 0.045 0.000 2.913 59 T HA 0.150 4.499 4.350 -0.002 0.000 0.297 59 T C -1.346 173.383 174.700 0.048 0.000 1.029 59 T CA -1.057 61.068 62.100 0.040 0.000 1.104 59 T CB 1.906 70.793 68.868 0.032 0.000 0.964 59 T HN 0.029 nan 8.240 nan 0.000 0.532 60 P HA -0.150 nan 4.420 nan 0.000 0.217 60 P C 1.421 178.758 177.300 0.062 0.000 1.150 60 P CA 1.089 64.219 63.100 0.049 0.000 0.832 60 P CB 0.237 31.960 31.700 0.039 0.000 0.787 61 E N -0.221 120.013 120.200 0.056 0.000 2.216 61 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 61 E C 1.549 178.212 176.600 0.105 0.000 0.988 61 E CA 0.786 57.229 56.400 0.070 0.000 0.834 61 E CB -1.012 28.714 29.700 0.043 0.000 0.772 61 E HN 0.225 nan 8.360 nan 0.000 0.479 62 N N 0.986 119.734 118.700 0.079 0.000 2.171 62 N HA -0.041 4.697 4.740 -0.002 0.000 0.184 62 N C 1.881 177.491 175.510 0.167 0.000 1.021 62 N CA 0.667 53.774 53.050 0.095 0.000 0.854 62 N CB -0.112 38.401 38.487 0.044 0.000 0.994 62 N HN 0.166 nan 8.380 nan 0.000 0.426 63 R N 1.388 121.961 120.500 0.122 0.000 2.080 63 R HA -0.037 4.302 4.340 -0.002 0.000 0.236 63 R C 2.172 178.555 176.300 0.138 0.000 1.137 63 R CA 1.234 57.401 56.100 0.113 0.000 0.943 63 R CB -1.090 29.259 30.300 0.081 0.000 0.846 63 R HN 0.189 nan 8.270 nan 0.000 0.431 64 A N 0.711 123.614 122.820 0.138 0.000 1.940 64 A HA -0.225 4.094 4.320 -0.002 0.000 0.219 64 A C 2.148 179.856 177.584 0.206 0.000 1.176 64 A CA 1.465 53.587 52.037 0.142 0.000 0.631 64 A CB -0.834 18.235 19.000 0.114 0.000 0.814 64 A HN 0.498 nan 8.150 nan 0.000 0.446 65 Y N -0.043 120.329 120.300 0.120 0.000 2.181 65 Y HA -0.296 4.253 4.550 -0.002 0.000 0.288 65 Y C 2.522 178.591 175.900 0.282 0.000 1.146 65 Y CA 1.818 60.032 58.100 0.189 0.000 1.164 65 Y CB -0.640 37.903 38.460 0.138 0.000 0.982 65 Y HN 0.369 nan 8.280 nan 0.000 0.515 66 C N 0.416 119.935 119.300 0.365 0.000 2.462 66 C HA -0.193 4.266 4.460 -0.002 0.000 0.278 66 C C 2.711 177.754 174.990 0.088 0.000 1.253 66 C CA 1.523 60.668 59.018 0.211 0.000 1.713 66 C CB -1.278 26.579 27.740 0.196 0.000 2.049 66 C HN 0.697 nan 8.230 nan 0.000 0.477 67 Q N 0.689 120.545 119.800 0.094 0.000 2.135 67 Q HA -0.207 4.131 4.340 -0.002 0.000 0.204 67 Q C 2.290 178.361 176.000 0.117 0.000 0.981 67 Q CA 2.026 57.879 55.803 0.083 0.000 0.856 67 Q CB -0.242 28.534 28.738 0.063 0.000 0.902 67 Q HN 0.644 nan 8.270 nan 0.000 0.425 68 S N -0.314 115.463 115.700 0.128 0.000 2.356 68 S HA -0.201 4.267 4.470 -0.002 0.000 0.223 68 S C 1.907 176.529 174.600 0.037 0.000 1.032 68 S CA 1.466 59.774 58.200 0.181 0.000 1.005 68 S CB -0.268 63.118 63.200 0.309 0.000 0.867 68 S HN 0.564 nan 8.310 nan 0.000 0.449 69 M N -0.238 119.271 119.600 -0.151 0.000 2.080 69 M HA -0.146 4.332 4.480 -0.002 0.000 0.260 69 M C 1.967 177.903 176.300 -0.607 0.000 1.068 69 M CA 2.096 56.876 55.300 -0.867 0.000 1.109 69 M CB -0.483 31.614 32.600 -0.838 0.000 1.342 69 M HN 0.609 nan 8.290 nan 0.000 0.405 70 Y N 0.934 121.001 120.300 -0.389 0.000 2.151 70 Y HA -0.311 4.237 4.550 -0.002 0.000 0.284 70 Y C 1.703 177.421 175.900 -0.304 0.000 1.166 70 Y CA 2.527 60.440 58.100 -0.312 0.000 1.163 70 Y CB -0.743 37.605 38.460 -0.186 0.000 0.974 70 Y HN 0.423 nan 8.280 nan 0.000 0.511 71 N N -0.917 117.627 118.700 -0.260 0.000 2.142 71 N HA -0.163 4.576 4.740 -0.002 0.000 0.186 71 N C 1.851 177.167 175.510 -0.323 0.000 1.023 71 N CA 1.309 54.190 53.050 -0.282 0.000 0.852 71 N CB -0.170 38.288 38.487 -0.049 0.000 0.998 71 N HN 0.239 nan 8.380 nan 0.000 0.424 72 S N 0.660 116.153 115.700 -0.346 0.000 2.402 72 S HA -0.006 4.463 4.470 -0.002 0.000 0.229 72 S C 1.908 176.202 174.600 -0.510 0.000 1.021 72 S CA 0.612 58.640 58.200 -0.287 0.000 0.974 72 S CB -0.114 62.959 63.200 -0.212 0.000 0.800 72 S HN 0.253 nan 8.310 nan 0.000 0.484 73 I N 1.216 121.219 120.570 -0.945 0.000 2.226 73 I HA -0.196 3.972 4.170 -0.002 0.000 0.245 73 I C 2.709 178.487 176.117 -0.566 0.000 1.100 73 I CA 1.207 61.852 61.300 -1.091 0.000 1.374 73 I CB -0.216 37.191 38.000 -0.989 0.000 1.057 73 I HN 0.166 nan 8.210 nan 0.000 0.413 74 R N -0.101 120.086 120.500 -0.522 0.000 2.081 74 R HA -0.166 4.172 4.340 -0.002 0.000 0.235 74 R C 2.574 178.733 176.300 -0.234 0.000 1.131 74 R CA 1.682 57.552 56.100 -0.383 0.000 0.960 74 R CB -0.404 29.616 30.300 -0.467 0.000 0.856 74 R HN 0.276 nan 8.270 nan 0.000 0.436 75 S N 0.246 115.826 115.700 -0.201 0.000 2.368 75 S HA -0.148 4.320 4.470 -0.002 0.000 0.225 75 S C 2.004 176.568 174.600 -0.060 0.000 1.030 75 S CA 1.298 59.438 58.200 -0.100 0.000 0.999 75 S CB -0.088 63.078 63.200 -0.057 0.000 0.844 75 S HN 0.441 nan 8.310 nan 0.000 0.459 76 A N 0.779 123.563 122.820 -0.060 0.000 1.898 76 A HA 0.186 4.504 4.320 -0.002 0.000 0.216 76 A C 2.381 179.957 177.584 -0.014 0.000 1.181 76 A CA 1.621 53.666 52.037 0.013 0.000 0.620 76 A CB -1.637 17.443 19.000 0.133 0.000 0.819 76 A HN 0.638 nan 8.150 nan 0.000 0.442 77 G N -0.271 108.486 108.800 -0.071 0.000 2.450 77 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.220 77 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.220 77 G C 1.164 176.042 174.900 -0.037 0.000 1.130 77 G CA 1.187 46.255 45.100 -0.054 0.000 0.760 77 G HN 0.464 nan 8.290 nan 0.000 0.557 78 D N 0.587 120.961 120.400 -0.044 0.000 2.097 78 D HA -0.078 4.560 4.640 -0.002 0.000 0.195 78 D C 2.471 178.773 176.300 0.003 0.000 0.989 78 D CA 0.909 54.894 54.000 -0.025 0.000 0.827 78 D CB -0.055 40.727 40.800 -0.030 0.000 0.966 78 D HN 0.181 nan 8.370 nan 0.000 0.456 79 E N 0.724 120.928 120.200 0.006 0.000 2.077 79 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 79 E C 2.495 179.114 176.600 0.031 0.000 0.989 79 E CA 0.227 56.638 56.400 0.019 0.000 0.800 79 E CB -0.383 29.325 29.700 0.014 0.000 0.746 79 E HN 0.425 nan 8.360 nan 0.000 0.452 80 I N 1.544 122.135 120.570 0.035 0.000 2.163 80 I HA -0.277 3.892 4.170 -0.002 0.000 0.243 80 I C 2.381 178.543 176.117 0.076 0.000 1.085 80 I CA 1.566 62.895 61.300 0.048 0.000 1.347 80 I CB -0.451 37.596 38.000 0.078 0.000 1.044 80 I HN 0.074 nan 8.210 nan 0.000 0.408 81 S N 0.707 116.451 115.700 0.073 0.000 2.500 81 S HA -0.114 4.355 4.470 -0.002 0.000 0.239 81 S C 1.834 176.575 174.600 0.235 0.000 0.989 81 S CA 0.743 59.015 58.200 0.120 0.000 0.951 81 S CB -0.351 62.854 63.200 0.009 0.000 0.759 81 S HN 0.457 nan 8.310 nan 0.000 0.523 82 R N 0.106 120.726 120.500 0.199 0.000 2.397 82 R HA 0.316 4.655 4.340 -0.002 0.000 0.241 82 R C 1.339 177.807 176.300 0.281 0.000 0.914 82 R CA 0.369 56.597 56.100 0.214 0.000 1.071 82 R CB 0.262 30.622 30.300 0.100 0.000 1.116 82 R HN 0.522 nan 8.270 nan 0.000 0.524 83 G N 0.351 109.225 108.800 0.123 0.000 2.136 83 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.242 83 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.242 83 G C 0.715 175.548 174.900 -0.111 0.000 0.989 83 G CA 0.119 45.062 45.100 -0.262 0.000 0.682 83 G HN 0.484 nan 8.290 nan 0.000 0.522 84 G N -0.559 108.222 108.800 -0.032 0.000 2.813 84 G HA2 0.399 4.358 3.960 -0.002 0.000 0.209 84 G HA3 0.399 4.358 3.960 -0.002 0.000 0.209 84 G C 0.591 175.479 174.900 -0.020 0.000 1.150 84 G CA 0.626 45.719 45.100 -0.012 0.000 0.785 84 G HN 0.669 nan 8.290 nan 0.000 0.535 85 I N 1.565 122.121 120.570 -0.024 0.000 2.521 85 I HA 0.126 4.295 4.170 -0.002 0.000 0.277 85 I C 1.293 177.440 176.117 0.051 0.000 1.054 85 I CA -0.369 60.929 61.300 -0.003 0.000 1.117 85 I CB 1.900 39.906 38.000 0.009 0.000 1.217 85 I HN 0.068 nan 8.210 nan 0.000 0.469 86 T N -0.007 114.560 114.554 0.022 0.000 3.043 86 T HA 0.056 4.405 4.350 -0.002 0.000 0.263 86 T C 0.795 175.608 174.700 0.189 0.000 1.094 86 T CA 0.391 62.533 62.100 0.069 0.000 1.127 86 T CB 0.002 68.874 68.868 0.008 0.000 0.905 86 T HN 0.540 nan 8.240 nan 0.000 0.490 87 S N -0.754 114.970 115.700 0.039 0.000 2.632 87 S HA 0.619 5.087 4.470 -0.002 0.000 0.289 87 S C 0.241 174.561 174.600 -0.466 0.000 1.115 87 S CA -1.011 57.170 58.200 -0.030 0.000 0.889 87 S CB 1.233 64.436 63.200 0.005 0.000 1.116 87 S HN 0.051 nan 8.310 nan 0.000 0.486 88 F N 1.011 120.683 119.950 -0.464 0.000 2.206 88 F HA 0.104 4.629 4.527 -0.003 0.000 0.298 88 F C 2.298 177.967 175.800 -0.218 0.000 1.090 88 F CA 1.713 59.409 58.000 -0.507 0.000 1.323 88 F CB -0.240 38.648 39.000 -0.187 0.000 1.028 88 F HN 0.864 nan 8.300 nan 0.000 0.492 89 E N 0.140 120.333 120.200 -0.012 0.000 2.085 89 E HA -0.288 4.060 4.350 -0.002 0.000 0.194 89 E C 2.163 178.714 176.600 -0.082 0.000 0.994 89 E CA 1.651 58.051 56.400 0.001 0.000 0.801 89 E CB -0.193 29.524 29.700 0.028 0.000 0.743 89 E HN 0.560 nan 8.360 nan 0.000 0.453 90 E N 0.171 120.286 120.200 -0.141 0.000 2.058 90 E HA -0.216 4.132 4.350 -0.002 0.000 0.194 90 E C 2.131 178.609 176.600 -0.203 0.000 0.997 90 E CA 0.817 57.134 56.400 -0.138 0.000 0.801 90 E CB -0.030 29.596 29.700 -0.124 0.000 0.746 90 E HN 0.087 nan 8.360 nan 0.000 0.450 91 L N 0.563 121.575 121.223 -0.352 0.000 2.083 91 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 91 L C 1.897 178.546 176.870 -0.369 0.000 1.083 91 L CA 1.638 56.260 54.840 -0.363 0.000 0.752 91 L CB -0.513 41.241 42.059 -0.509 0.000 0.899 91 L HN 0.388 nan 8.230 nan 0.000 0.433 92 W N 0.136 121.074 121.300 -0.604 0.000 2.425 92 W HA -0.046 4.613 4.660 -0.003 0.000 0.277 92 W C 1.797 178.135 176.519 -0.302 0.000 1.231 92 W CA 1.195 58.266 57.345 -0.457 0.000 1.248 92 W CB -0.251 28.988 29.460 -0.368 0.000 1.117 92 W HN 0.367 nan 8.180 nan 0.000 0.568 93 G N 0.528 109.264 108.800 -0.107 0.000 2.464 93 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.217 93 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.217 93 G C 1.670 176.438 174.900 -0.220 0.000 1.138 93 G CA 0.130 45.159 45.100 -0.117 0.000 0.793 93 G HN 0.009 nan 8.290 nan 0.000 0.539 94 R N 0.667 120.996 120.500 -0.285 0.000 2.062 94 R HA 0.124 4.463 4.340 -0.002 0.000 0.229 94 R C 2.949 178.888 176.300 -0.602 0.000 1.128 94 R CA 1.189 57.110 56.100 -0.299 0.000 0.960 94 R CB -0.903 29.283 30.300 -0.191 0.000 0.855 94 R HN 0.304 nan 8.270 nan 0.000 0.432 95 A N 0.254 122.436 122.820 -1.063 0.000 1.933 95 A HA -0.134 4.184 4.320 -0.002 0.000 0.218 95 A C 2.223 179.397 177.584 -0.683 0.000 1.175 95 A CA 2.031 53.122 52.037 -1.577 0.000 0.628 95 A CB -0.749 17.388 19.000 -1.438 0.000 0.814 95 A HN 0.298 nan 8.150 nan 0.000 0.444 96 T N -0.074 114.135 114.554 -0.575 0.000 2.777 96 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 96 T C 1.746 176.320 174.700 -0.210 0.000 1.040 96 T CA 1.637 63.529 62.100 -0.347 0.000 1.141 96 T CB -0.249 68.455 68.868 -0.274 0.000 0.868 96 T HN 0.663 nan 8.240 nan 0.000 0.444 97 E N -0.207 119.884 120.200 -0.182 0.000 2.077 97 E HA -0.162 4.186 4.350 -0.002 0.000 0.193 97 E C 1.855 178.412 176.600 -0.072 0.000 0.989 97 E CA 1.143 57.486 56.400 -0.096 0.000 0.800 97 E CB -0.161 29.503 29.700 -0.060 0.000 0.746 97 E HN 0.625 nan 8.360 nan 0.000 0.452 98 W N 1.758 122.928 121.300 -0.217 0.000 2.378 98 W HA -0.176 4.482 4.660 -0.002 0.000 0.313 98 W C 2.388 178.834 176.519 -0.122 0.000 1.197 98 W CA 1.483 58.751 57.345 -0.129 0.000 1.304 98 W CB -0.106 29.319 29.460 -0.059 0.000 1.148 98 W HN -0.142 nan 8.180 nan 0.000 0.494 99 R N 0.586 120.909 120.500 -0.295 0.000 2.096 99 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 99 R C 2.236 178.244 176.300 -0.486 0.000 1.127 99 R CA 2.054 57.846 56.100 -0.513 0.000 0.968 99 R CB -1.066 29.200 30.300 -0.057 0.000 0.861 99 R HN 0.382 nan 8.270 nan 0.000 0.440 100 L N 0.159 121.189 121.223 -0.323 0.000 2.093 100 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 100 L C 2.361 179.123 176.870 -0.180 0.000 1.085 100 L CA 1.567 56.255 54.840 -0.252 0.000 0.755 100 L CB -0.512 41.431 42.059 -0.193 0.000 0.904 100 L HN 0.385 nan 8.230 nan 0.000 0.435 101 S N -0.803 114.749 115.700 -0.247 0.000 2.423 101 S HA -0.131 4.337 4.470 -0.002 0.000 0.231 101 S C 1.842 176.276 174.600 -0.277 0.000 1.014 101 S CA 0.638 58.714 58.200 -0.208 0.000 0.965 101 S CB -0.169 62.910 63.200 -0.202 0.000 0.785 101 S HN 0.246 nan 8.310 nan 0.000 0.495 102 K N 1.023 121.142 120.400 -0.468 0.000 2.525 102 K HA 0.326 4.644 4.320 -0.002 0.000 0.192 102 K C 0.804 177.254 176.600 -0.251 0.000 1.029 102 K CA -0.050 56.001 56.287 -0.392 0.000 1.029 102 K CB -0.504 31.639 32.500 -0.594 0.000 0.814 102 K HN 0.480 nan 8.250 nan 0.000 0.503 108 P HA 0.253 nan 4.420 nan 0.000 0.231 108 P C 0.906 178.279 177.300 0.121 0.000 1.168 108 P CA 0.726 63.876 63.100 0.082 0.000 0.779 108 P CB 0.353 32.088 31.700 0.058 0.000 0.844 109 L N -1.742 119.577 121.223 0.159 0.000 2.818 109 L HA 0.190 4.528 4.340 -0.002 0.000 0.243 109 L C 2.061 179.101 176.870 0.285 0.000 1.185 109 L CA -0.385 54.583 54.840 0.214 0.000 0.988 109 L CB -0.477 41.748 42.059 0.276 0.000 1.292 109 L HN -0.165 nan 8.230 nan 0.000 0.519 110 Y N 0.975 121.341 120.300 0.111 0.000 2.128 110 Y HA -0.311 4.238 4.550 -0.002 0.000 0.284 110 Y C 2.610 178.584 175.900 0.123 0.000 1.154 110 Y CA 2.034 60.189 58.100 0.092 0.000 1.149 110 Y CB 0.113 38.589 38.460 0.026 0.000 0.976 110 Y HN 0.151 nan 8.280 nan 0.000 0.505 111 S N 0.067 115.882 115.700 0.191 0.000 2.399 111 S HA -0.189 4.280 4.470 -0.002 0.000 0.231 111 S C 2.185 176.797 174.600 0.020 0.000 1.022 111 S CA 0.925 59.182 58.200 0.095 0.000 0.983 111 S CB -0.651 62.619 63.200 0.117 0.000 0.803 111 S HN 0.630 nan 8.310 nan 0.000 0.480 112 A N 0.448 123.289 122.820 0.036 0.000 1.929 112 A HA 0.110 4.429 4.320 -0.002 0.000 0.216 112 A C 1.702 179.209 177.584 -0.128 0.000 1.176 112 A CA 0.910 52.918 52.037 -0.048 0.000 0.628 112 A CB -0.677 18.282 19.000 -0.069 0.000 0.816 112 A HN 0.481 nan 8.150 nan 0.000 0.444 113 F N -0.456 119.424 119.950 -0.116 0.000 2.558 113 F HA 0.138 4.663 4.527 -0.002 0.000 0.298 113 F C 2.320 178.001 175.800 -0.198 0.000 1.119 113 F CA 0.878 58.790 58.000 -0.146 0.000 1.451 113 F CB 0.213 39.101 39.000 -0.188 0.000 1.091 113 F HN 0.271 nan 8.300 nan 0.000 0.563 114 A N -1.540 121.223 122.820 -0.094 0.000 2.288 114 A HA 0.264 4.583 4.320 -0.002 0.000 0.216 114 A C 0.920 178.484 177.584 -0.033 0.000 1.199 114 A CA 0.016 51.973 52.037 -0.133 0.000 0.891 114 A CB -0.151 18.673 19.000 -0.294 0.000 0.923 114 A HN 0.082 nan 8.150 nan 0.000 0.500 115 S N 0.289 115.979 115.700 -0.017 0.000 2.565 115 S HA 0.418 4.887 4.470 -0.002 0.000 0.290 115 S C -0.228 174.387 174.600 0.025 0.000 1.150 115 S CA -0.633 57.572 58.200 0.008 0.000 1.058 115 S CB 1.738 64.938 63.200 -0.001 0.000 1.032 115 S HN 0.539 nan 8.310 nan 0.000 0.510 116 E N 0.964 121.183 120.200 0.032 0.000 2.345 116 E HA 0.245 4.594 4.350 -0.002 0.000 0.259 116 E C -0.297 176.300 176.600 -0.005 0.000 1.117 116 E CA -0.640 55.775 56.400 0.024 0.000 0.913 116 E CB 0.678 30.384 29.700 0.009 0.000 1.057 116 E HN 0.361 nan 8.360 nan 0.000 0.432 117 R N 0.946 121.435 120.500 -0.019 0.000 2.340 117 R HA 0.153 4.492 4.340 -0.002 0.000 0.300 117 R C -0.601 175.683 176.300 -0.026 0.000 1.069 117 R CA 0.047 56.130 56.100 -0.028 0.000 0.984 117 R CB 0.782 31.061 30.300 -0.035 0.000 1.003 117 R HN 0.519 nan 8.270 nan 0.000 0.459 118 T N -0.192 114.348 114.554 -0.024 0.000 2.907 118 T HA 0.098 4.447 4.350 -0.002 0.000 0.284 118 T C 1.286 175.970 174.700 -0.028 0.000 1.004 118 T CA -0.587 61.499 62.100 -0.024 0.000 1.063 118 T CB 1.755 70.612 68.868 -0.019 0.000 0.992 118 T HN 0.599 nan 8.240 nan 0.000 0.483 119 S N 0.488 116.168 115.700 -0.033 0.000 2.537 119 S HA -0.147 4.322 4.470 -0.002 0.000 0.240 119 S C 1.199 175.777 174.600 -0.037 0.000 0.981 119 S CA 0.778 58.953 58.200 -0.042 0.000 0.948 119 S CB -0.641 62.525 63.200 -0.057 0.000 0.759 119 S HN 0.890 nan 8.310 nan 0.000 0.531 120 D N 1.416 121.799 120.400 -0.028 0.000 2.328 120 D HA 0.042 4.681 4.640 -0.002 0.000 0.226 120 D C 0.739 177.027 176.300 -0.021 0.000 1.066 120 D CA 0.467 54.453 54.000 -0.023 0.000 0.861 120 D CB -0.270 40.519 40.800 -0.019 0.000 0.912 120 D HN 0.562 nan 8.370 nan 0.000 0.521 121 T N -3.371 111.170 114.554 -0.023 0.000 2.865 121 T HA 0.502 4.850 4.350 -0.002 0.000 0.294 121 T C -0.948 173.738 174.700 -0.023 0.000 1.119 121 T CA -0.919 61.167 62.100 -0.024 0.000 1.007 121 T CB 2.700 71.552 68.868 -0.027 0.000 1.225 121 T HN -0.215 nan 8.240 nan 0.000 0.515 122 D N 0.031 120.413 120.400 -0.030 0.000 2.340 122 D HA 0.692 5.331 4.640 -0.002 0.000 0.243 122 D C -0.795 175.486 176.300 -0.032 0.000 0.988 122 D CA -0.473 53.509 54.000 -0.029 0.000 0.959 122 D CB 2.032 42.807 40.800 -0.042 0.000 1.226 122 D HN 0.935 nan 8.370 nan 0.000 0.509 123 A N 0.635 123.449 122.820 -0.009 0.000 2.359 123 A HA 0.627 4.946 4.320 -0.002 0.000 0.303 123 A C -1.103 176.514 177.584 0.056 0.000 1.066 123 A CA -0.562 51.495 52.037 0.033 0.000 0.730 123 A CB 1.187 20.225 19.000 0.063 0.000 1.211 123 A HN 0.255 nan 8.150 nan 0.000 0.439 124 V N 1.632 121.548 119.914 0.003 0.000 2.638 124 V HA 0.626 4.745 4.120 -0.002 0.000 0.306 124 V C -0.274 175.761 176.094 -0.099 0.000 1.052 124 V CA -0.428 61.798 62.300 -0.123 0.000 0.885 124 V CB 2.293 33.994 31.823 -0.203 0.000 0.999 124 V HN 0.885 nan 8.190 nan 0.000 0.424 125 T N 6.257 120.690 114.554 -0.200 0.000 2.864 125 T HA 0.418 4.767 4.350 -0.002 0.000 0.310 125 T C -2.788 171.701 174.700 -0.353 0.000 1.040 125 T CA -1.266 60.698 62.100 -0.226 0.000 0.977 125 T CB 1.659 70.430 68.868 -0.161 0.000 0.976 125 T HN 0.369 nan 8.240 nan 0.000 0.459 126 P HA 0.168 nan 4.420 nan 0.000 0.267 126 P C -0.167 176.958 177.300 -0.292 0.000 1.205 126 P CA -0.352 62.606 63.100 -0.237 0.000 0.765 126 P CB 0.441 32.048 31.700 -0.155 0.000 0.828 127 L N 3.803 124.904 121.223 -0.203 0.000 2.416 127 L HA 0.143 4.482 4.340 -0.002 0.000 0.243 127 L C 0.122 176.957 176.870 -0.059 0.000 1.373 127 L CA -0.029 54.731 54.840 -0.133 0.000 1.227 127 L CB -0.574 41.461 42.059 -0.041 0.000 1.428 127 L HN 0.152 nan 8.230 nan 0.000 0.425 128 V N 0.395 120.282 119.914 -0.046 0.000 3.113 128 V HA 0.291 4.410 4.120 -0.002 0.000 0.316 128 V C 0.351 176.477 176.094 0.053 0.000 1.125 128 V CA -1.316 60.982 62.300 -0.003 0.000 1.026 128 V CB 2.464 34.280 31.823 -0.011 0.000 1.080 128 V HN 0.400 nan 8.190 nan 0.000 0.444 129 K N 3.107 123.502 120.400 -0.009 0.000 2.569 129 K HA 0.028 4.346 4.320 -0.002 0.000 0.280 129 K C -1.839 174.757 176.600 -0.007 0.000 0.984 129 K CA -0.239 56.005 56.287 -0.071 0.000 1.064 129 K CB 0.339 32.801 32.500 -0.063 0.000 0.866 129 K HN 0.464 nan 8.250 nan 0.000 0.492 130 P HA 0.031 nan 4.420 nan 0.000 0.254 130 P C -0.571 175.982 177.300 -1.244 0.000 1.494 130 P CA 0.255 62.981 63.100 -0.625 0.000 0.961 130 P CB 0.193 31.528 31.700 -0.609 0.000 1.493 131 Y N -0.274 119.596 120.300 -0.717 0.000 2.461 131 Y HA 0.204 4.753 4.550 -0.002 0.000 0.277 131 Y C 2.312 177.969 175.900 -0.405 0.000 1.182 131 Y CA -0.052 57.625 58.100 -0.706 0.000 1.276 131 Y CB -0.359 37.962 38.460 -0.232 0.000 1.087 131 Y HN -0.113 nan 8.280 nan 0.000 0.519 132 K N 1.181 121.443 120.400 -0.230 0.000 2.127 132 K HA -0.239 4.080 4.320 -0.002 0.000 0.208 132 K C 2.225 178.788 176.600 -0.061 0.000 1.047 132 K CA 1.924 58.146 56.287 -0.109 0.000 0.927 132 K CB -0.219 32.215 32.500 -0.111 0.000 0.716 132 K HN 0.366 nan 8.250 nan 0.000 0.450 133 S N -0.748 114.904 115.700 -0.081 0.000 2.442 133 S HA -0.099 4.370 4.470 -0.002 0.000 0.236 133 S C 1.910 176.553 174.600 0.071 0.000 1.007 133 S CA 1.185 59.400 58.200 0.025 0.000 0.965 133 S CB -0.458 62.806 63.200 0.105 0.000 0.773 133 S HN 0.090 nan 8.310 nan 0.000 0.504 134 V N 2.194 122.166 119.914 0.097 0.000 2.407 134 V HA -0.131 3.987 4.120 -0.002 0.000 0.248 134 V C 2.495 178.648 176.094 0.099 0.000 1.055 134 V CA 1.599 63.992 62.300 0.154 0.000 1.049 134 V CB -0.994 30.996 31.823 0.279 0.000 0.662 134 V HN 0.467 nan 8.190 nan 0.000 0.455 135 L N 0.446 121.713 121.223 0.073 0.000 1.978 135 L HA -0.268 4.070 4.340 -0.002 0.000 0.218 135 L C 2.785 179.678 176.870 0.037 0.000 1.075 135 L CA 2.062 56.934 54.840 0.052 0.000 0.767 135 L CB -0.954 41.122 42.059 0.028 0.000 0.890 135 L HN 0.370 nan 8.230 nan 0.000 0.434 136 A N -0.541 122.295 122.820 0.027 0.000 1.933 136 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 136 A C 2.339 179.927 177.584 0.007 0.000 1.175 136 A CA 1.317 53.364 52.037 0.016 0.000 0.628 136 A CB -0.438 18.570 19.000 0.014 0.000 0.814 136 A HN 0.273 nan 8.150 nan 0.000 0.444 137 R N -0.376 120.125 120.500 0.002 0.000 2.127 137 R HA -0.096 4.243 4.340 -0.002 0.000 0.238 137 R C 2.051 178.325 176.300 -0.042 0.000 1.134 137 R CA 1.435 57.512 56.100 -0.038 0.000 0.975 137 R CB -1.181 29.094 30.300 -0.041 0.000 0.865 137 R HN 0.470 nan 8.270 nan 0.000 0.447 138 V N 0.159 120.062 119.914 -0.018 0.000 2.273 138 V HA -0.145 3.973 4.120 -0.002 0.000 0.242 138 V C 2.538 178.662 176.094 0.049 0.000 1.035 138 V CA 1.263 63.564 62.300 0.002 0.000 1.013 138 V CB -0.516 31.334 31.823 0.044 0.000 0.652 138 V HN -0.020 nan 8.190 nan 0.000 0.452 139 V N 0.702 120.638 119.914 0.037 0.000 2.370 139 V HA -0.273 3.846 4.120 -0.002 0.000 0.252 139 V C 1.689 177.809 176.094 0.043 0.000 1.068 139 V CA 2.254 64.576 62.300 0.036 0.000 1.061 139 V CB -0.621 31.217 31.823 0.025 0.000 0.656 139 V HN 0.614 nan 8.190 nan 0.000 0.455 140 D N -2.616 117.804 120.400 0.033 0.000 2.363 140 D HA 0.082 4.720 4.640 -0.002 0.000 0.214 140 D C 0.763 177.079 176.300 0.027 0.000 1.093 140 D CA -0.073 53.941 54.000 0.023 0.000 0.837 140 D CB -0.230 40.567 40.800 -0.004 0.000 0.948 140 D HN 0.414 nan 8.370 nan 0.000 0.507 141 H N 1.922 120.964 119.070 -0.046 0.000 2.815 141 H HA 0.030 4.585 4.556 -0.002 0.000 0.350 141 H C 1.062 176.392 175.328 0.002 0.000 1.080 141 H CA 0.798 56.804 56.048 -0.071 0.000 1.433 141 H CB 1.032 30.703 29.762 -0.152 0.000 1.432 141 H HN 0.066 nan 8.280 nan 0.000 0.592 142 E N 2.329 122.671 120.200 0.237 0.000 2.204 142 E HA -0.114 4.234 4.350 -0.002 0.000 0.194 142 E C 0.158 176.955 176.600 0.328 0.000 0.989 142 E CA 0.797 57.332 56.400 0.225 0.000 0.824 142 E CB 0.385 30.147 29.700 0.104 0.000 0.756 142 E HN 0.571 nan 8.360 nan 0.000 0.477 143 D N 0.158 120.890 120.400 0.553 0.000 2.388 143 D HA 0.164 4.803 4.640 -0.002 0.000 0.221 143 D C -0.125 176.348 176.300 0.287 0.000 1.133 143 D CA 0.050 54.245 54.000 0.324 0.000 0.831 143 D CB 0.413 41.420 40.800 0.345 0.000 0.962 143 D HN 0.021 nan 8.370 nan 0.000 0.502 144 A N 1.294 124.269 122.820 0.259 0.000 2.293 144 A HA 0.545 4.864 4.320 -0.002 0.000 0.302 144 A C 0.097 177.807 177.584 0.211 0.000 1.119 144 A CA -0.405 51.731 52.037 0.165 0.000 0.823 144 A CB 0.739 19.811 19.000 0.120 0.000 1.097 144 A HN 0.279 nan 8.150 nan 0.000 0.491 145 H N -0.407 118.692 119.070 0.049 0.000 2.966 145 H HA 0.511 5.066 4.556 -0.002 0.000 0.330 145 H C -1.795 173.548 175.328 0.026 0.000 1.292 145 H CA -1.074 54.994 56.048 0.033 0.000 1.127 145 H CB 0.807 30.580 29.762 0.019 0.000 1.863 145 H HN 0.537 nan 8.280 nan 0.000 0.543 146 D N 0.768 121.241 120.400 0.121 0.000 2.177 146 D HA 0.329 4.968 4.640 -0.002 0.000 0.247 146 D C -0.173 176.165 176.300 0.065 0.000 1.063 146 D CA -0.149 53.877 54.000 0.044 0.000 0.867 146 D CB 2.309 43.134 40.800 0.042 0.000 1.168 146 D HN 0.438 nan 8.370 nan 0.000 0.445 147 E N 0.708 120.918 120.200 0.016 0.000 2.459 147 E HA 0.480 4.829 4.350 -0.002 0.000 0.275 147 E C -0.729 175.872 176.600 0.001 0.000 0.987 147 E CA -0.899 55.517 56.400 0.025 0.000 0.828 147 E CB 1.982 31.691 29.700 0.015 0.000 1.428 147 E HN 0.211 nan 8.360 nan 0.000 0.457 148 I N 1.924 122.494 120.570 0.000 0.000 2.382 148 I HA 0.302 4.470 4.170 -0.002 0.000 0.286 148 I C -0.421 175.689 176.117 -0.013 0.000 1.002 148 I CA -0.385 60.909 61.300 -0.010 0.000 1.135 148 I CB 1.176 39.170 38.000 -0.010 0.000 1.288 148 I HN 0.541 nan 8.210 nan 0.000 0.448 149 M N 6.832 126.421 119.600 -0.018 0.000 2.088 149 M HA 0.336 4.814 4.480 -0.002 0.000 0.346 149 M C -0.559 175.733 176.300 -0.013 0.000 1.111 149 M CA -0.357 54.931 55.300 -0.019 0.000 1.017 149 M CB 0.729 33.313 32.600 -0.026 0.000 1.568 149 M HN 0.496 nan 8.290 nan 0.000 0.445 150 Q N 3.560 123.350 119.800 -0.017 0.000 2.286 150 Q HA 0.254 4.593 4.340 -0.002 0.000 0.257 150 Q C -1.268 174.721 176.000 -0.019 0.000 0.941 150 Q CA 0.080 55.874 55.803 -0.015 0.000 0.912 150 Q CB 0.922 29.645 28.738 -0.024 0.000 1.192 150 Q HN 0.610 nan 8.270 nan 0.000 0.410 151 D N 1.143 121.557 120.400 0.023 0.000 2.855 151 D HA 0.177 4.816 4.640 -0.002 0.000 0.241 151 D C -0.235 176.107 176.300 0.070 0.000 1.277 151 D CA -0.543 53.495 54.000 0.063 0.000 0.918 151 D CB 0.916 41.835 40.800 0.198 0.000 1.462 151 D HN 0.295 nan 8.370 nan 0.000 0.559 152 N N 3.242 121.953 118.700 0.018 0.000 2.626 152 N HA 0.044 4.783 4.740 -0.002 0.000 0.193 152 N C 0.687 176.172 175.510 -0.041 0.000 1.213 152 N CA 0.581 53.624 53.050 -0.012 0.000 0.914 152 N CB 0.266 38.733 38.487 -0.035 0.000 0.994 152 N HN 0.582 nan 8.380 nan 0.000 0.447 153 L N -2.238 118.977 121.223 -0.013 0.000 2.641 153 L HA 0.240 4.579 4.340 -0.002 0.000 0.207 153 L C 0.576 177.358 176.870 -0.147 0.000 1.049 153 L CA 0.265 55.007 54.840 -0.164 0.000 0.866 153 L CB 0.028 41.846 42.059 -0.402 0.000 1.264 153 L HN -0.075 nan 8.230 nan 0.000 0.483 154 F N 0.672 120.652 119.950 0.051 0.000 2.727 154 F HA 0.397 4.922 4.527 -0.002 0.000 0.302 154 F C 1.584 177.479 175.800 0.158 0.000 1.097 154 F CA 0.521 58.614 58.000 0.156 0.000 1.330 154 F CB 0.096 39.213 39.000 0.195 0.000 1.084 154 F HN 0.188 nan 8.300 nan 0.000 0.578 155 G N 0.142 109.073 108.800 0.219 0.000 2.498 155 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.251 155 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.251 155 G C -0.946 174.003 174.900 0.081 0.000 1.170 155 G CA -0.422 44.742 45.100 0.107 0.000 0.944 155 G HN 0.092 nan 8.290 nan 0.000 0.567 156 D N 1.166 121.579 120.400 0.021 0.000 2.280 156 D HA 0.606 5.245 4.640 -0.002 0.000 0.236 156 D C 0.140 176.425 176.300 -0.025 0.000 1.082 156 D CA -0.032 53.967 54.000 -0.002 0.000 0.834 156 D CB 1.445 42.232 40.800 -0.021 0.000 1.100 156 D HN 0.434 nan 8.370 nan 0.000 0.486 157 L N 2.254 123.470 121.223 -0.011 0.000 2.325 157 L HA 0.299 4.638 4.340 -0.002 0.000 0.278 157 L C 0.620 177.471 176.870 -0.032 0.000 1.023 157 L CA -0.861 53.964 54.840 -0.026 0.000 0.811 157 L CB 1.591 43.642 42.059 -0.015 0.000 1.249 157 L HN 0.176 nan 8.230 nan 0.000 0.431 158 N N 2.007 120.685 118.700 -0.036 0.000 2.488 158 N HA 0.430 5.169 4.740 -0.002 0.000 0.274 158 N C -1.121 174.376 175.510 -0.023 0.000 1.111 158 N CA -0.035 52.999 53.050 -0.027 0.000 0.974 158 N CB 1.490 39.962 38.487 -0.025 0.000 1.089 158 N HN 0.414 nan 8.380 nan 0.000 0.465 159 V N 0.399 120.300 119.914 -0.023 0.000 3.012 159 V HA 0.548 4.666 4.120 -0.002 0.000 0.307 159 V C -0.638 175.436 176.094 -0.032 0.000 1.166 159 V CA -1.150 61.134 62.300 -0.027 0.000 0.974 159 V CB 2.029 33.830 31.823 -0.035 0.000 1.040 159 V HN 0.320 nan 8.190 nan 0.000 0.428 160 K N 2.079 122.464 120.400 -0.024 0.000 2.205 160 K HA 0.731 5.049 4.320 -0.002 0.000 0.279 160 K C -0.890 175.674 176.600 -0.060 0.000 1.027 160 K CA -0.332 55.936 56.287 -0.032 0.000 0.932 160 K CB 1.775 34.277 32.500 0.003 0.000 1.032 160 K HN 0.742 nan 8.250 nan 0.000 0.466 161 V N 3.881 123.697 119.914 -0.164 0.000 2.577 161 V HA 0.227 4.346 4.120 -0.002 0.000 0.303 161 V C -1.168 174.784 176.094 -0.236 0.000 1.042 161 V CA -1.083 61.091 62.300 -0.209 0.000 0.872 161 V CB 1.430 33.059 31.823 -0.323 0.000 0.998 161 V HN 0.622 nan 8.190 nan 0.000 0.423 162 Y N 5.042 125.253 120.300 -0.150 0.000 2.328 162 Y HA 0.635 5.183 4.550 -0.002 0.000 0.337 162 Y C 0.211 176.102 175.900 -0.015 0.000 0.966 162 Y CA -0.959 57.039 58.100 -0.169 0.000 1.136 162 Y CB 1.322 39.602 38.460 -0.299 0.000 1.170 162 Y HN 0.579 nan 8.280 nan 0.000 0.470 163 R N 5.445 125.497 120.500 -0.747 0.000 2.272 163 R HA 0.211 4.550 4.340 -0.002 0.000 0.323 163 R C -0.706 175.187 176.300 -0.679 0.000 1.002 163 R CA -0.628 55.178 56.100 -0.491 0.000 0.900 163 R CB 1.196 31.378 30.300 -0.196 0.000 1.151 163 R HN 0.681 nan 8.270 nan 0.000 0.507 164 Q N 2.498 122.012 119.800 -0.476 0.000 2.304 164 Q HA 0.133 4.472 4.340 -0.002 0.000 0.260 164 Q C -0.495 175.409 176.000 -0.160 0.000 0.965 164 Q CA 0.202 55.872 55.803 -0.222 0.000 0.898 164 Q CB 1.046 29.834 28.738 0.082 0.000 1.196 164 Q HN 0.638 nan 8.270 nan 0.000 0.402 165 T N -0.088 114.402 114.554 -0.108 0.000 2.887 165 T HA 0.908 5.257 4.350 -0.002 0.000 0.292 165 T C -1.002 173.620 174.700 -0.130 0.000 1.087 165 T CA -0.747 61.238 62.100 -0.191 0.000 1.009 165 T CB 1.876 70.586 68.868 -0.264 0.000 1.203 165 T HN 0.629 nan 8.240 nan 0.000 0.518 166 A N 0.416 123.052 122.820 -0.307 0.000 2.527 166 A HA 0.805 5.124 4.320 -0.002 0.000 0.293 166 A C -2.074 175.227 177.584 -0.472 0.000 1.117 166 A CA -1.039 50.887 52.037 -0.185 0.000 0.723 166 A CB 1.224 20.137 19.000 -0.144 0.000 1.313 166 A HN 0.834 nan 8.150 nan 0.000 0.411 167 Y N -0.038 120.313 120.300 0.086 0.000 2.338 167 Y HA 0.649 5.198 4.550 -0.002 0.000 0.333 167 Y C -0.449 175.501 175.900 0.083 0.000 0.968 167 Y CA -0.445 57.692 58.100 0.062 0.000 1.123 167 Y CB 2.131 40.605 38.460 0.024 0.000 1.165 167 Y HN 0.612 nan 8.280 nan 0.000 0.452 168 L N 4.089 125.354 121.223 0.070 0.000 2.438 168 L HA 0.392 4.730 4.340 -0.002 0.000 0.270 168 L C -0.378 176.377 176.870 -0.192 0.000 0.972 168 L CA -0.540 54.160 54.840 -0.233 0.000 0.831 168 L CB 1.275 43.014 42.059 -0.535 0.000 1.273 168 L HN 0.959 nan 8.230 nan 0.000 0.405 169 H N 2.683 121.754 119.070 0.003 0.000 2.861 169 H HA -0.214 4.341 4.556 -0.002 0.000 0.289 169 H C 1.142 176.498 175.328 0.048 0.000 1.176 169 H CA 0.678 56.737 56.048 0.017 0.000 1.146 169 H CB -1.073 28.688 29.762 -0.001 0.000 1.330 169 H HN 1.078 nan 8.280 nan 0.000 0.379 170 G N -0.661 108.235 108.800 0.160 0.000 2.176 170 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.253 170 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.253 170 G C -0.163 174.835 174.900 0.164 0.000 0.979 170 G CA 0.140 45.325 45.100 0.141 0.000 0.641 170 G HN 0.522 nan 8.290 nan 0.000 0.530 171 N N -0.332 118.465 118.700 0.161 0.000 2.314 171 N HA 0.514 5.253 4.740 -0.002 0.000 0.304 171 N C -0.204 175.355 175.510 0.082 0.000 1.073 171 N CA -0.347 52.784 53.050 0.134 0.000 0.822 171 N CB 2.644 41.191 38.487 0.100 0.000 1.280 171 N HN 0.175 nan 8.380 nan 0.000 0.489 172 V N 2.256 122.182 119.914 0.021 0.000 2.811 172 V HA 0.350 4.468 4.120 -0.002 0.000 0.302 172 V C -0.190 175.748 176.094 -0.261 0.000 1.063 172 V CA 0.016 62.128 62.300 -0.313 0.000 1.088 172 V CB 0.269 31.961 31.823 -0.219 0.000 0.982 172 V HN 0.496 nan 8.190 nan 0.000 0.485 173 I N 7.891 128.220 120.570 -0.402 0.000 2.503 173 I HA 0.364 4.533 4.170 -0.002 0.000 0.282 173 I C -2.509 173.317 176.117 -0.484 0.000 1.059 173 I CA -1.713 59.306 61.300 -0.468 0.000 1.081 173 I CB 2.213 39.954 38.000 -0.431 0.000 1.210 173 I HN 0.506 nan 8.210 nan 0.000 0.450 174 P HA 0.210 nan 4.420 nan 0.000 0.271 174 P C -0.358 176.748 177.300 -0.322 0.000 1.216 174 P CA -0.011 62.912 63.100 -0.296 0.000 0.771 174 P CB 1.905 33.504 31.700 -0.168 0.000 0.864 175 L N 2.014 123.090 121.223 -0.244 0.000 2.613 175 L HA 0.314 4.652 4.340 -0.002 0.000 0.200 175 L C 1.144 177.932 176.870 -0.137 0.000 1.467 175 L CA -0.460 54.252 54.840 -0.214 0.000 2.933 175 L CB -0.547 41.352 42.059 -0.268 0.000 2.750 175 L HN 0.292 nan 8.230 nan 0.000 0.990 176 N N 0.411 119.048 118.700 -0.106 0.000 2.509 176 N HA 0.283 5.021 4.740 -0.002 0.000 0.287 176 N C -1.032 174.423 175.510 -0.091 0.000 1.121 176 N CA 0.067 53.050 53.050 -0.110 0.000 0.977 176 N CB 1.647 40.094 38.487 -0.066 0.000 1.167 176 N HN 0.270 nan 8.380 nan 0.000 0.476 177 T N 1.856 116.285 114.554 -0.209 0.000 2.840 177 T HA 0.437 4.785 4.350 -0.002 0.000 0.287 177 T C -0.636 173.959 174.700 -0.174 0.000 0.991 177 T CA -0.442 61.595 62.100 -0.105 0.000 0.964 177 T CB 0.280 69.079 68.868 -0.116 0.000 0.954 177 T HN 0.165 nan 8.240 nan 0.000 0.438 178 F N 2.924 122.844 119.950 -0.050 0.000 2.420 178 F HA 0.611 5.136 4.527 -0.002 0.000 0.342 178 F C 0.904 176.674 175.800 -0.050 0.000 1.113 178 F CA -1.038 56.947 58.000 -0.026 0.000 1.059 178 F CB 1.126 40.170 39.000 0.073 0.000 1.128 178 F HN 0.101 nan 8.300 nan 0.000 0.475 179 R N 2.596 123.145 120.500 0.082 0.000 2.513 179 R HA 0.685 5.024 4.340 -0.002 0.000 0.301 179 R C -1.678 174.632 176.300 0.017 0.000 0.968 179 R CA -0.825 55.286 56.100 0.019 0.000 0.872 179 R CB 2.126 32.405 30.300 -0.036 0.000 1.177 179 R HN 0.437 nan 8.270 nan 0.000 0.444 180 V N 1.994 121.915 119.914 0.013 0.000 2.525 180 V HA 0.491 4.609 4.120 -0.002 0.000 0.299 180 V C -0.016 176.070 176.094 -0.013 0.000 1.034 180 V CA -1.042 61.261 62.300 0.004 0.000 0.863 180 V CB 1.785 33.623 31.823 0.025 0.000 0.999 180 V HN 0.883 nan 8.190 nan 0.000 0.423 181 A N 3.103 125.906 122.820 -0.029 0.000 2.363 181 A HA 0.596 4.915 4.320 -0.002 0.000 0.270 181 A C 1.132 178.711 177.584 -0.008 0.000 1.121 181 A CA 0.356 52.376 52.037 -0.029 0.000 0.800 181 A CB 0.670 19.636 19.000 -0.057 0.000 1.052 181 A HN 1.022 nan 8.150 nan 0.000 0.493 182 T N -1.296 113.259 114.554 0.001 0.000 3.037 182 T HA 0.054 4.403 4.350 -0.002 0.000 0.252 182 T C 0.114 174.831 174.700 0.028 0.000 1.073 182 T CA 0.562 62.670 62.100 0.013 0.000 1.091 182 T CB -0.143 68.731 68.868 0.010 0.000 0.935 182 T HN 0.583 nan 8.240 nan 0.000 0.488 183 D N 2.982 123.404 120.400 0.037 0.000 2.885 183 D HA 0.106 4.744 4.640 -0.002 0.000 0.234 183 D C 0.747 177.121 176.300 0.123 0.000 1.129 183 D CA 0.085 54.130 54.000 0.076 0.000 0.991 183 D CB 0.400 41.239 40.800 0.064 0.000 1.137 183 D HN 0.335 nan 8.370 nan 0.000 0.459 184 T N 0.425 115.026 114.554 0.079 0.000 2.652 184 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 184 T C 1.815 176.568 174.700 0.089 0.000 1.039 184 T CA 0.861 63.004 62.100 0.071 0.000 1.153 184 T CB 0.123 69.017 68.868 0.044 0.000 0.863 184 T HN 0.262 nan 8.240 nan 0.000 0.428 185 E N 0.267 120.521 120.200 0.090 0.000 2.065 185 E HA -0.188 4.160 4.350 -0.002 0.000 0.201 185 E C 1.955 178.620 176.600 0.108 0.000 1.016 185 E CA 1.539 57.990 56.400 0.085 0.000 0.818 185 E CB -0.457 29.293 29.700 0.083 0.000 0.749 185 E HN 0.664 nan 8.360 nan 0.000 0.453 186 Y N 1.107 121.432 120.300 0.042 0.000 2.128 186 Y HA -0.219 4.330 4.550 -0.002 0.000 0.284 186 Y C 2.372 178.333 175.900 0.102 0.000 1.154 186 Y CA 1.713 59.846 58.100 0.055 0.000 1.149 186 Y CB -0.505 37.987 38.460 0.052 0.000 0.976 186 Y HN -0.011 nan 8.280 nan 0.000 0.505 187 L N 0.433 121.728 121.223 0.120 0.000 1.970 187 L HA -0.316 4.022 4.340 -0.002 0.000 0.212 187 L C 2.769 179.681 176.870 0.070 0.000 1.071 187 L CA 2.282 57.199 54.840 0.127 0.000 0.751 187 L CB -0.788 41.335 42.059 0.107 0.000 0.889 187 L HN 0.288 nan 8.230 nan 0.000 0.432 188 R N -0.138 120.390 120.500 0.046 0.000 2.117 188 R HA -0.203 4.136 4.340 -0.002 0.000 0.243 188 R C 1.535 177.842 176.300 0.011 0.000 1.143 188 R CA 2.036 58.158 56.100 0.038 0.000 0.968 188 R CB -0.743 29.576 30.300 0.033 0.000 0.863 188 R HN 0.410 nan 8.270 nan 0.000 0.444 189 D N -0.203 120.171 120.400 -0.043 0.000 2.249 189 D HA -0.031 4.608 4.640 -0.002 0.000 0.205 189 D C 1.945 178.180 176.300 -0.110 0.000 0.962 189 D CA 0.441 54.415 54.000 -0.045 0.000 0.860 189 D CB -0.066 40.696 40.800 -0.064 0.000 0.955 189 D HN 0.106 nan 8.370 nan 0.000 0.505 190 R N 1.095 121.414 120.500 -0.302 0.000 2.075 190 R HA -0.016 4.322 4.340 -0.002 0.000 0.226 190 R C 2.251 178.411 176.300 -0.233 0.000 1.114 190 R CA 0.368 56.222 56.100 -0.409 0.000 0.972 190 R CB -0.712 29.177 30.300 -0.684 0.000 0.869 190 R HN 0.050 nan 8.270 nan 0.000 0.437 191 V N 1.390 121.266 119.914 -0.063 0.000 2.392 191 V HA -0.245 3.874 4.120 -0.002 0.000 0.249 191 V C 2.522 178.610 176.094 -0.010 0.000 1.059 191 V CA 1.796 64.100 62.300 0.007 0.000 1.051 191 V CB -0.953 30.974 31.823 0.173 0.000 0.658 191 V HN 0.332 nan 8.190 nan 0.000 0.455 192 A N -0.315 122.519 122.820 0.024 0.000 1.841 192 A HA -0.273 4.046 4.320 -0.002 0.000 0.216 192 A C 2.030 179.614 177.584 -0.000 0.000 1.199 192 A CA 2.330 54.380 52.037 0.022 0.000 0.621 192 A CB -0.971 18.056 19.000 0.045 0.000 0.835 192 A HN 0.617 nan 8.150 nan 0.000 0.445 193 H N 0.020 119.024 119.070 -0.110 0.000 2.289 193 H HA -0.133 4.421 4.556 -0.002 0.000 0.294 193 H C 1.959 177.215 175.328 -0.121 0.000 1.095 193 H CA 1.932 57.914 56.048 -0.109 0.000 1.256 193 H CB -0.559 29.129 29.762 -0.122 0.000 1.359 193 H HN 0.370 nan 8.280 nan 0.000 0.487 194 L N -0.086 121.116 121.223 -0.036 0.000 2.043 194 L HA -0.251 4.088 4.340 -0.002 0.000 0.212 194 L C 2.810 179.632 176.870 -0.080 0.000 1.075 194 L CA 1.433 56.202 54.840 -0.118 0.000 0.752 194 L CB -0.428 41.475 42.059 -0.260 0.000 0.891 194 L HN 0.253 nan 8.230 nan 0.000 0.432 195 R N 0.315 120.781 120.500 -0.057 0.000 2.091 195 R HA -0.184 4.155 4.340 -0.002 0.000 0.238 195 R C 2.297 178.575 176.300 -0.037 0.000 1.136 195 R CA 2.347 58.427 56.100 -0.034 0.000 0.959 195 R CB -0.590 29.700 30.300 -0.017 0.000 0.856 195 R HN 0.571 nan 8.270 nan 0.000 0.437 196 T N -2.539 111.985 114.554 -0.050 0.000 2.978 196 T HA 0.022 4.371 4.350 -0.002 0.000 0.262 196 T C 1.656 176.328 174.700 -0.046 0.000 1.063 196 T CA 0.825 62.894 62.100 -0.052 0.000 1.140 196 T CB -0.010 68.812 68.868 -0.078 0.000 0.886 196 T HN 0.350 nan 8.240 nan 0.000 0.470 197 E N 1.184 121.356 120.200 -0.046 0.000 2.046 197 E HA 0.069 4.418 4.350 -0.002 0.000 0.190 197 E C 2.071 178.648 176.600 -0.038 0.000 0.982 197 E CA 1.092 57.468 56.400 -0.039 0.000 0.800 197 E CB -0.160 29.518 29.700 -0.037 0.000 0.756 197 E HN 0.492 nan 8.360 nan 0.000 0.449 198 L N -0.824 120.373 121.223 -0.044 0.000 2.463 198 L HA 0.279 4.618 4.340 -0.002 0.000 0.219 198 L C 0.833 177.690 176.870 -0.022 0.000 1.088 198 L CA 0.183 55.001 54.840 -0.037 0.000 0.849 198 L CB 0.161 42.188 42.059 -0.053 0.000 1.012 198 L HN 0.140 nan 8.230 nan 0.000 0.468 199 G N -0.398 108.390 108.800 -0.021 0.000 2.784 199 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.686 199 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.686 199 G C 0.459 175.358 174.900 -0.001 0.000 1.156 199 G CA -0.369 44.725 45.100 -0.011 0.000 0.757 199 G HN 0.091 nan 8.290 nan 0.000 0.642 200 A N 1.465 124.286 122.820 0.002 0.000 1.940 200 A HA -0.020 4.298 4.320 -0.002 0.000 0.219 200 A C 2.356 179.953 177.584 0.022 0.000 1.176 200 A CA 2.604 54.648 52.037 0.012 0.000 0.631 200 A CB -0.333 18.673 19.000 0.009 0.000 0.814 200 A HN 1.235 nan 8.150 nan 0.000 0.446 201 K N 0.008 120.418 120.400 0.018 0.000 2.009 201 K HA -0.045 4.274 4.320 -0.002 0.000 0.210 201 K C 2.080 178.700 176.600 0.033 0.000 1.049 201 K CA 1.766 58.066 56.287 0.022 0.000 0.929 201 K CB -0.575 31.935 32.500 0.017 0.000 0.714 201 K HN 0.344 nan 8.250 nan 0.000 0.440 202 A N 0.636 123.474 122.820 0.031 0.000 1.930 202 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 202 A C 2.230 179.858 177.584 0.072 0.000 1.175 202 A CA 1.397 53.461 52.037 0.045 0.000 0.627 202 A CB -0.655 18.361 19.000 0.026 0.000 0.815 202 A HN 0.398 nan 8.150 nan 0.000 0.443 203 L N -0.724 120.533 121.223 0.057 0.000 2.093 203 L HA -0.170 4.168 4.340 -0.002 0.000 0.208 203 L C 2.538 179.489 176.870 0.136 0.000 1.085 203 L CA 2.203 57.094 54.840 0.086 0.000 0.755 203 L CB -0.306 41.782 42.059 0.048 0.000 0.904 203 L HN 0.523 nan 8.230 nan 0.000 0.435 204 K N -0.850 119.604 120.400 0.090 0.000 2.148 204 K HA -0.189 4.129 4.320 -0.002 0.000 0.204 204 K C 2.067 178.711 176.600 0.073 0.000 1.050 204 K CA 0.942 57.275 56.287 0.075 0.000 0.942 204 K CB 0.091 32.619 32.500 0.046 0.000 0.724 204 K HN 0.283 nan 8.250 nan 0.000 0.446 205 Q N -0.301 119.548 119.800 0.080 0.000 2.291 205 Q HA -0.192 4.146 4.340 -0.002 0.000 0.206 205 Q C 1.854 177.914 176.000 0.100 0.000 0.976 205 Q CA 1.260 57.103 55.803 0.068 0.000 0.875 205 Q CB -0.072 28.707 28.738 0.069 0.000 0.927 205 Q HN 0.571 nan 8.270 nan 0.000 0.450 206 H N -0.624 118.489 119.070 0.072 0.000 2.388 206 H HA 0.012 4.567 4.556 -0.002 0.000 0.304 206 H C 1.654 177.061 175.328 0.130 0.000 1.049 206 H CA 0.362 56.497 56.048 0.146 0.000 1.371 206 H CB 0.365 30.240 29.762 0.188 0.000 1.436 206 H HN 0.099 nan 8.280 nan 0.000 0.544 207 L N 1.674 123.006 121.223 0.182 0.000 2.353 207 L HA -0.123 4.216 4.340 -0.002 0.000 0.220 207 L C 2.524 179.369 176.870 -0.042 0.000 1.133 207 L CA 1.121 56.019 54.840 0.096 0.000 0.798 207 L CB -0.646 41.502 42.059 0.149 0.000 0.922 207 L HN 0.290 nan 8.230 nan 0.000 0.445 208 Q N -0.863 118.896 119.800 -0.067 0.000 2.172 208 Q HA -0.120 4.219 4.340 -0.002 0.000 0.200 208 Q C 2.349 178.220 176.000 -0.214 0.000 0.964 208 Q CA 1.457 57.194 55.803 -0.109 0.000 0.855 208 Q CB 0.042 28.733 28.738 -0.078 0.000 0.918 208 Q HN 0.313 nan 8.270 nan 0.000 0.444 209 R N -1.801 118.481 120.500 -0.363 0.000 2.287 209 R HA 0.100 4.438 4.340 -0.002 0.000 0.197 209 R C 0.111 175.972 176.300 -0.732 0.000 0.900 209 R CA 0.261 55.995 56.100 -0.611 0.000 1.052 209 R CB 0.595 30.356 30.300 -0.898 0.000 1.117 209 R HN 0.273 nan 8.270 nan 0.000 0.568 210 Y N 0.621 120.738 120.300 -0.305 0.000 2.699 210 Y HA 0.270 4.819 4.550 -0.002 0.000 0.282 210 Y C -0.159 175.610 175.900 -0.218 0.000 1.058 210 Y CA -0.705 57.208 58.100 -0.313 0.000 1.194 210 Y CB 0.217 38.368 38.460 -0.514 0.000 1.193 210 Y HN -0.029 nan 8.280 nan 0.000 0.562 211 N N 2.569 121.224 118.700 -0.075 0.000 2.411 211 N HA -0.039 4.700 4.740 -0.002 0.000 0.261 211 N C -1.864 173.579 175.510 -0.111 0.000 1.248 211 N CA -0.798 52.210 53.050 -0.069 0.000 0.885 211 N CB 1.291 39.729 38.487 -0.082 0.000 1.062 211 N HN 0.077 nan 8.380 nan 0.000 0.471 212 P HA -0.142 nan 4.420 nan 0.000 0.219 212 P C -0.810 176.413 177.300 -0.129 0.000 1.151 212 P CA 1.478 64.441 63.100 -0.228 0.000 0.850 212 P CB 0.149 31.636 31.700 -0.354 0.000 0.784 213 D N -0.137 120.199 120.400 -0.106 0.000 2.461 213 D HA 0.305 4.944 4.640 -0.002 0.000 0.240 213 D C 0.373 176.615 176.300 -0.097 0.000 1.094 213 D CA -0.290 53.666 54.000 -0.074 0.000 0.868 213 D CB 1.396 42.166 40.800 -0.050 0.000 1.062 213 D HN 0.104 nan 8.370 nan 0.000 0.530 214 R N 0.310 120.741 120.500 -0.114 0.000 2.781 214 R HA 0.656 4.995 4.340 -0.002 0.000 0.268 214 R C -1.214 174.926 176.300 -0.266 0.000 1.047 214 R CA -0.795 55.191 56.100 -0.190 0.000 0.925 214 R CB 0.786 30.966 30.300 -0.200 0.000 1.246 214 R HN 0.165 nan 8.270 nan 0.000 0.456 215 I N 0.826 121.136 120.570 -0.432 0.000 2.418 215 I HA 0.353 4.522 4.170 -0.002 0.000 0.287 215 I C -0.837 174.832 176.117 -0.748 0.000 1.008 215 I CA -0.745 60.125 61.300 -0.717 0.000 1.104 215 I CB 2.020 39.426 38.000 -0.991 0.000 1.264 215 I HN 0.433 nan 8.210 nan 0.000 0.438 216 D N 5.990 126.043 120.400 -0.577 0.000 2.412 216 D HA 0.235 4.873 4.640 -0.002 0.000 0.224 216 D C -0.005 176.029 176.300 -0.443 0.000 1.093 216 D CA -0.317 53.432 54.000 -0.418 0.000 0.850 216 D CB 0.936 41.605 40.800 -0.218 0.000 1.046 216 D HN 0.392 nan 8.370 nan 0.000 0.507 217 H N 0.772 119.732 119.070 -0.183 0.000 2.671 217 H HA 0.075 4.629 4.556 -0.002 0.000 0.372 217 H C 0.654 175.919 175.328 -0.106 0.000 1.227 217 H CA 0.151 56.103 56.048 -0.160 0.000 1.426 217 H CB 0.621 30.299 29.762 -0.139 0.000 1.480 217 H HN 0.180 nan 8.280 nan 0.000 0.611 218 T N 2.567 117.152 114.554 0.051 0.000 2.867 218 T HA -0.148 4.201 4.350 -0.002 0.000 0.290 218 T C 1.035 175.780 174.700 0.076 0.000 1.025 218 T CA 0.067 62.177 62.100 0.017 0.000 1.146 218 T CB -0.110 68.742 68.868 -0.027 0.000 1.024 218 T HN 0.402 nan 8.240 nan 0.000 0.519 219 N N 1.671 120.462 118.700 0.153 0.000 2.447 219 N HA 0.065 4.804 4.740 -0.002 0.000 0.263 219 N C 1.207 176.795 175.510 0.131 0.000 1.226 219 N CA 0.136 53.278 53.050 0.154 0.000 0.906 219 N CB 0.748 39.362 38.487 0.211 0.000 1.060 219 N HN 0.716 nan 8.380 nan 0.000 0.468 220 A N 3.307 126.150 122.820 0.038 0.000 2.032 220 A HA -0.152 4.167 4.320 -0.002 0.000 0.221 220 A C 2.119 179.691 177.584 -0.021 0.000 1.165 220 A CA 1.651 53.692 52.037 0.006 0.000 0.645 220 A CB -0.406 18.584 19.000 -0.017 0.000 0.807 220 A HN 0.731 nan 8.150 nan 0.000 0.453 221 S N -1.459 114.192 115.700 -0.083 0.000 2.440 221 S HA -0.151 4.318 4.470 -0.002 0.000 0.238 221 S C 1.323 175.789 174.600 -0.224 0.000 1.010 221 S CA 1.308 59.394 58.200 -0.190 0.000 0.972 221 S CB -0.512 62.504 63.200 -0.307 0.000 0.774 221 S HN 0.773 nan 8.310 nan 0.000 0.501 222 Y N 0.874 121.157 120.300 -0.029 0.000 2.511 222 Y HA 0.272 4.820 4.550 -0.002 0.000 0.279 222 Y C 1.776 177.653 175.900 -0.038 0.000 1.157 222 Y CA -0.193 57.891 58.100 -0.026 0.000 1.300 222 Y CB -0.360 38.090 38.460 -0.015 0.000 1.052 222 Y HN 0.147 nan 8.280 nan 0.000 0.529 223 L N 0.343 121.610 121.223 0.073 0.000 2.013 223 L HA -0.201 4.137 4.340 -0.002 0.000 0.212 223 L C -0.482 176.374 176.870 -0.023 0.000 1.073 223 L CA 1.474 56.314 54.840 0.001 0.000 0.753 223 L CB -1.671 40.365 42.059 -0.038 0.000 0.890 223 L HN 0.185 nan 8.230 nan 0.000 0.432 224 P HA -0.208 nan 4.420 nan 0.000 0.213 224 P C 1.768 179.060 177.300 -0.014 0.000 1.170 224 P CA 1.533 64.620 63.100 -0.023 0.000 0.902 224 P CB -0.186 31.501 31.700 -0.022 0.000 0.789 225 I N -2.395 118.183 120.570 0.015 0.000 2.286 225 I HA -0.180 3.989 4.170 -0.002 0.000 0.248 225 I C 2.235 178.330 176.117 -0.037 0.000 1.115 225 I CA 1.987 63.303 61.300 0.027 0.000 1.392 225 I CB -1.982 36.065 38.000 0.077 0.000 1.065 225 I HN -0.015 nan 8.210 nan 0.000 0.418 226 I N 1.324 121.864 120.570 -0.050 0.000 2.286 226 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 226 I C 2.694 178.699 176.117 -0.186 0.000 1.104 226 I CA 1.154 62.369 61.300 -0.140 0.000 1.397 226 I CB -0.363 37.624 38.000 -0.022 0.000 1.072 226 I HN 0.182 nan 8.210 nan 0.000 0.417 227 K N 0.610 120.923 120.400 -0.145 0.000 2.103 227 K HA -0.191 4.127 4.320 -0.002 0.000 0.207 227 K C 1.582 178.099 176.600 -0.137 0.000 1.048 227 K CA 1.378 57.563 56.287 -0.170 0.000 0.930 227 K CB -0.256 32.178 32.500 -0.112 0.000 0.716 227 K HN 0.372 nan 8.250 nan 0.000 0.444 228 D N 0.070 120.423 120.400 -0.079 0.000 2.117 228 D HA -0.171 4.468 4.640 -0.002 0.000 0.198 228 D C 1.903 178.170 176.300 -0.056 0.000 0.982 228 D CA 1.056 55.034 54.000 -0.036 0.000 0.828 228 D CB -0.250 40.557 40.800 0.011 0.000 0.967 228 D HN 0.364 nan 8.370 nan 0.000 0.464 229 H N 0.765 119.702 119.070 -0.223 0.000 2.387 229 H HA -0.023 4.532 4.556 -0.002 0.000 0.299 229 H C 2.359 177.472 175.328 -0.359 0.000 1.090 229 H CA 0.613 56.469 56.048 -0.319 0.000 1.332 229 H CB 0.033 29.433 29.762 -0.603 0.000 1.386 229 H HN 0.098 nan 8.280 nan 0.000 0.516 230 L N 0.319 121.248 121.223 -0.490 0.000 2.141 230 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 230 L C 2.169 178.813 176.870 -0.377 0.000 1.094 230 L CA 1.103 55.547 54.840 -0.661 0.000 0.763 230 L CB -0.300 41.086 42.059 -1.122 0.000 0.908 230 L HN 0.298 nan 8.230 nan 0.000 0.437 231 N N -0.503 118.095 118.700 -0.170 0.000 2.244 231 N HA -0.176 4.562 4.740 -0.002 0.000 0.183 231 N C 1.366 176.914 175.510 0.063 0.000 1.016 231 N CA 1.052 54.143 53.050 0.068 0.000 0.866 231 N CB 0.137 38.661 38.487 0.062 0.000 0.980 231 N HN 0.246 nan 8.380 nan 0.000 0.430 232 D N 0.189 120.543 120.400 -0.076 0.000 2.149 232 D HA -0.058 4.580 4.640 -0.002 0.000 0.201 232 D C 1.912 178.153 176.300 -0.097 0.000 0.972 232 D CA 0.620 54.576 54.000 -0.074 0.000 0.835 232 D CB -0.113 40.631 40.800 -0.093 0.000 0.966 232 D HN 0.295 nan 8.370 nan 0.000 0.476 233 L N -0.083 121.017 121.223 -0.205 0.000 2.056 233 L HA -0.187 4.151 4.340 -0.002 0.000 0.207 233 L C 2.510 179.404 176.870 0.040 0.000 1.078 233 L CA 0.910 55.676 54.840 -0.123 0.000 0.749 233 L CB -0.555 41.389 42.059 -0.192 0.000 0.901 233 L HN 0.023 nan 8.230 nan 0.000 0.433 234 Y N 1.282 121.594 120.300 0.020 0.000 2.070 234 Y HA -0.338 4.211 4.550 -0.002 0.000 0.280 234 Y C 2.940 178.897 175.900 0.094 0.000 1.148 234 Y CA 1.993 60.177 58.100 0.140 0.000 1.125 234 Y CB -0.431 38.181 38.460 0.252 0.000 0.975 234 Y HN 0.009 nan 8.280 nan 0.000 0.492 235 R N 0.159 120.627 120.500 -0.055 0.000 2.103 235 R HA -0.251 4.087 4.340 -0.002 0.000 0.242 235 R C 2.233 178.471 176.300 -0.104 0.000 1.142 235 R CA 2.287 58.312 56.100 -0.124 0.000 0.960 235 R CB -0.365 29.938 30.300 0.005 0.000 0.858 235 R HN 0.557 nan 8.270 nan 0.000 0.439 236 Q N -0.510 119.260 119.800 -0.050 0.000 2.079 236 Q HA -0.083 4.256 4.340 -0.002 0.000 0.200 236 Q C 2.130 178.121 176.000 -0.015 0.000 0.974 236 Q CA 1.491 57.282 55.803 -0.019 0.000 0.840 236 Q CB -0.053 28.680 28.738 -0.008 0.000 0.898 236 Q HN 0.493 nan 8.270 nan 0.000 0.430 237 A N 1.435 124.237 122.820 -0.030 0.000 2.067 237 A HA -0.098 4.220 4.320 -0.002 0.000 0.219 237 A C 1.822 179.475 177.584 0.115 0.000 1.158 237 A CA 0.782 52.832 52.037 0.022 0.000 0.661 237 A CB -0.653 18.387 19.000 0.068 0.000 0.801 237 A HN 0.527 nan 8.150 nan 0.000 0.452 238 I N -2.751 117.794 120.570 -0.041 0.000 3.826 238 I HA 0.257 4.425 4.170 -0.002 0.000 0.319 238 I C -0.109 176.139 176.117 0.218 0.000 1.394 238 I CA -0.314 61.019 61.300 0.055 0.000 1.197 238 I CB -0.148 37.707 38.000 -0.242 0.000 1.096 238 I HN -0.068 nan 8.210 nan 0.000 0.409 239 S N 0.836 116.648 115.700 0.187 0.000 2.617 239 S HA 0.311 4.780 4.470 -0.002 0.000 0.283 239 S C 1.215 175.923 174.600 0.181 0.000 1.189 239 S CA -0.260 58.032 58.200 0.153 0.000 1.036 239 S CB 1.825 65.071 63.200 0.076 0.000 1.014 239 S HN 0.584 nan 8.310 nan 0.000 0.522 240 S N 0.023 115.781 115.700 0.096 0.000 2.535 240 S HA 0.145 4.614 4.470 -0.002 0.000 0.214 240 S C 0.024 174.646 174.600 0.036 0.000 0.980 240 S CA -0.150 58.095 58.200 0.075 0.000 0.907 240 S CB 0.026 63.223 63.200 -0.005 0.000 0.790 240 S HN 0.610 nan 8.310 nan 0.000 0.510 241 D N 2.082 122.497 120.400 0.024 0.000 2.943 241 D HA 0.425 5.064 4.640 -0.002 0.000 0.249 241 D C -0.866 175.434 176.300 0.000 0.000 1.231 241 D CA 0.158 54.163 54.000 0.008 0.000 0.979 241 D CB 0.250 41.054 40.800 0.007 0.000 1.053 241 D HN 0.376 nan 8.370 nan 0.000 0.504 242 L N 0.788 122.004 121.223 -0.012 0.000 2.464 242 L HA 0.195 4.534 4.340 -0.002 0.000 0.266 242 L C 0.478 177.323 176.870 -0.042 0.000 0.965 242 L CA -0.810 54.009 54.840 -0.035 0.000 0.833 242 L CB 2.226 44.240 42.059 -0.074 0.000 1.296 242 L HN 0.004 nan 8.230 nan 0.000 0.405 243 S N 0.894 116.575 115.700 -0.031 0.000 2.585 243 S HA 0.085 4.554 4.470 -0.002 0.000 0.273 243 S C 0.698 175.275 174.600 -0.038 0.000 1.339 243 S CA -0.336 57.850 58.200 -0.025 0.000 1.028 243 S CB 1.578 64.770 63.200 -0.014 0.000 0.906 243 S HN 0.808 nan 8.310 nan 0.000 0.528 244 Q N 1.260 121.043 119.800 -0.028 0.000 2.181 244 Q HA -0.161 4.178 4.340 -0.002 0.000 0.205 244 Q C 2.255 178.243 176.000 -0.020 0.000 0.980 244 Q CA 1.516 57.301 55.803 -0.030 0.000 0.862 244 Q CB -0.646 28.086 28.738 -0.011 0.000 0.905 244 Q HN 0.964 nan 8.270 nan 0.000 0.429 245 A N 1.094 123.908 122.820 -0.010 0.000 1.865 245 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 245 A C 1.769 179.352 177.584 -0.002 0.000 1.191 245 A CA 1.814 53.850 52.037 -0.001 0.000 0.623 245 A CB -0.616 18.384 19.000 0.000 0.000 0.826 245 A HN 0.509 nan 8.150 nan 0.000 0.444 246 E N -0.734 119.460 120.200 -0.011 0.000 2.085 246 E HA -0.211 4.137 4.350 -0.002 0.000 0.194 246 E C 1.950 178.538 176.600 -0.020 0.000 0.994 246 E CA 1.215 57.608 56.400 -0.011 0.000 0.801 246 E CB -0.325 29.365 29.700 -0.017 0.000 0.743 246 E HN 0.457 nan 8.360 nan 0.000 0.453 247 L N 1.218 122.409 121.223 -0.053 0.000 1.989 247 L HA -0.218 4.120 4.340 -0.002 0.000 0.211 247 L C 2.124 178.984 176.870 -0.017 0.000 1.071 247 L CA 1.589 56.376 54.840 -0.087 0.000 0.749 247 L CB -0.388 41.564 42.059 -0.179 0.000 0.890 247 L HN 0.145 nan 8.230 nan 0.000 0.431 248 I N -0.960 119.618 120.570 0.013 0.000 2.208 248 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 248 I C 2.515 178.666 176.117 0.056 0.000 1.097 248 I CA 1.407 62.749 61.300 0.071 0.000 1.363 248 I CB -1.622 36.431 38.000 0.087 0.000 1.051 248 I HN 0.260 nan 8.210 nan 0.000 0.413 249 S N 0.874 116.594 115.700 0.033 0.000 2.368 249 S HA -0.091 4.378 4.470 -0.002 0.000 0.225 249 S C 2.141 176.758 174.600 0.028 0.000 1.030 249 S CA 0.957 59.171 58.200 0.023 0.000 0.999 249 S CB -0.330 62.885 63.200 0.024 0.000 0.844 249 S HN 0.360 nan 8.310 nan 0.000 0.459 250 L N 1.008 122.253 121.223 0.038 0.000 2.017 250 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 250 L C 2.219 179.145 176.870 0.094 0.000 1.073 250 L CA 1.312 56.191 54.840 0.065 0.000 0.745 250 L CB -0.482 41.605 42.059 0.045 0.000 0.894 250 L HN 0.318 nan 8.230 nan 0.000 0.432 251 I N -0.397 120.221 120.570 0.081 0.000 2.264 251 I HA -0.317 3.852 4.170 -0.002 0.000 0.248 251 I C 2.719 178.848 176.117 0.020 0.000 1.111 251 I CA 1.207 62.578 61.300 0.118 0.000 1.382 251 I CB -0.430 37.661 38.000 0.151 0.000 1.060 251 I HN 0.241 nan 8.210 nan 0.000 0.418 252 A N 0.758 123.440 122.820 -0.231 0.000 1.930 252 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 252 A C 2.388 180.030 177.584 0.096 0.000 1.175 252 A CA 1.351 53.036 52.037 -0.586 0.000 0.627 252 A CB -0.466 18.164 19.000 -0.617 0.000 0.815 252 A HN 0.317 nan 8.150 nan 0.000 0.443 253 R N -0.946 119.656 120.500 0.170 0.000 2.062 253 R HA -0.071 4.268 4.340 -0.002 0.000 0.231 253 R C 2.332 178.926 176.300 0.491 0.000 1.136 253 R CA 1.830 58.134 56.100 0.340 0.000 0.948 253 R CB -0.878 29.607 30.300 0.307 0.000 0.845 253 R HN 0.500 nan 8.270 nan 0.000 0.430 254 T N 0.339 115.111 114.554 0.365 0.000 2.665 254 T HA -0.226 4.123 4.350 -0.002 0.000 0.268 254 T C 1.643 176.609 174.700 0.443 0.000 1.035 254 T CA 1.635 63.945 62.100 0.350 0.000 1.151 254 T CB -0.462 68.597 68.868 0.318 0.000 0.862 254 T HN 0.313 nan 8.240 nan 0.000 0.438 255 H N -0.439 118.827 119.070 0.328 0.000 2.267 255 H HA -0.127 4.428 4.556 -0.002 0.000 0.297 255 H C 2.094 177.570 175.328 0.247 0.000 1.080 255 H CA 1.918 58.176 56.048 0.351 0.000 1.278 255 H CB -0.882 29.133 29.762 0.420 0.000 1.365 255 H HN 0.539 nan 8.280 nan 0.000 0.489 256 W N 0.394 121.739 121.300 0.075 0.000 2.317 256 W HA -0.267 4.392 4.660 -0.003 0.000 0.318 256 W C 2.280 178.692 176.519 -0.179 0.000 1.227 256 W CA 2.344 59.464 57.345 -0.375 0.000 1.269 256 W CB -1.028 28.163 29.460 -0.447 0.000 1.155 256 W HN 0.249 nan 8.180 nan 0.000 0.484 257 W N -0.088 121.319 121.300 0.178 0.000 2.355 257 W HA -0.158 4.501 4.660 -0.002 0.000 0.309 257 W C 2.673 179.102 176.519 -0.150 0.000 1.206 257 W CA 2.385 59.713 57.345 -0.027 0.000 1.284 257 W CB -1.127 28.408 29.460 0.125 0.000 1.145 257 W HN -0.016 nan 8.180 nan 0.000 0.502 258 A N 0.272 123.226 122.820 0.222 0.000 1.858 258 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 258 A C 2.025 179.688 177.584 0.130 0.000 1.190 258 A CA 2.475 54.606 52.037 0.156 0.000 0.617 258 A CB -1.387 17.870 19.000 0.428 0.000 0.827 258 A HN 0.205 nan 8.150 nan 0.000 0.443 259 A N -0.746 122.166 122.820 0.152 0.000 1.898 259 A HA -0.041 4.278 4.320 -0.002 0.000 0.216 259 A C 2.436 179.942 177.584 -0.129 0.000 1.181 259 A CA 2.034 54.112 52.037 0.070 0.000 0.620 259 A CB -0.831 18.212 19.000 0.072 0.000 0.819 259 A HN 0.448 nan 8.150 nan 0.000 0.442 260 S N -0.151 115.327 115.700 -0.370 0.000 2.383 260 S HA 0.014 4.482 4.470 -0.002 0.000 0.227 260 S C 2.238 176.664 174.600 -0.290 0.000 1.026 260 S CA 1.037 58.945 58.200 -0.487 0.000 0.981 260 S CB -0.362 62.179 63.200 -1.099 0.000 0.818 260 S HN 0.774 nan 8.310 nan 0.000 0.472 261 A N 0.886 123.583 122.820 -0.205 0.000 1.930 261 A HA 0.207 4.526 4.320 -0.002 0.000 0.217 261 A C 1.113 178.638 177.584 -0.098 0.000 1.175 261 A CA 0.758 52.730 52.037 -0.108 0.000 0.627 261 A CB -0.545 18.420 19.000 -0.058 0.000 0.815 261 A HN 0.472 nan 8.150 nan 0.000 0.443 262 M N -1.411 118.136 119.600 -0.089 0.000 3.241 262 M HA -0.144 4.335 4.480 -0.002 0.000 0.169 262 M C -2.018 174.240 176.300 -0.070 0.000 1.333 262 M CA 0.359 55.617 55.300 -0.071 0.000 0.838 262 M CB -0.500 31.982 32.600 -0.197 0.000 1.258 262 M HN 0.152 nan 8.290 nan 0.000 0.656 263 P HA -0.024 nan 4.420 nan 0.000 0.217 263 P C -0.225 177.062 177.300 -0.021 0.000 1.150 263 P CA 1.224 64.238 63.100 -0.143 0.000 0.832 263 P CB 0.175 31.601 31.700 -0.457 0.000 0.787 264 D N -1.667 118.799 120.400 0.109 0.000 2.268 264 D HA 0.151 4.790 4.640 -0.002 0.000 0.249 264 D C 1.280 177.568 176.300 -0.020 0.000 1.008 264 D CA -0.436 53.620 54.000 0.094 0.000 0.939 264 D CB 0.488 41.418 40.800 0.216 0.000 1.170 264 D HN -0.000 nan 8.370 nan 0.000 0.468 265 Q N -0.206 119.558 119.800 -0.061 0.000 2.170 265 Q HA -0.084 4.255 4.340 -0.002 0.000 0.203 265 Q C 0.290 176.165 176.000 -0.208 0.000 0.976 265 Q CA 1.166 56.901 55.803 -0.114 0.000 0.858 265 Q CB 0.270 28.950 28.738 -0.097 0.000 0.907 265 Q HN 0.104 nan 8.270 nan 0.000 0.433 266 R N -2.247 118.071 120.500 -0.304 0.000 2.643 266 R HA 0.397 4.735 4.340 -0.002 0.000 0.269 266 R C -0.466 175.499 176.300 -0.559 0.000 1.037 266 R CA 0.460 56.194 56.100 -0.611 0.000 0.894 266 R CB 1.688 31.307 30.300 -1.136 0.000 1.238 266 R HN 0.104 nan 8.270 nan 0.000 0.459 267 G N 0.790 109.353 108.800 -0.394 0.000 2.148 267 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.254 267 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.254 267 G C 0.678 175.633 174.900 0.091 0.000 0.981 267 G CA 0.778 45.906 45.100 0.047 0.000 0.670 267 G HN 0.537 nan 8.290 nan 0.000 0.528 268 S N 0.157 115.918 115.700 0.103 0.000 2.383 268 S HA 0.041 4.510 4.470 -0.002 0.000 0.229 268 S C 2.823 177.577 174.600 0.257 0.000 1.030 268 S CA 1.975 60.342 58.200 0.278 0.000 1.002 268 S CB -0.348 62.996 63.200 0.239 0.000 0.829 268 S HN 1.455 nan 8.310 nan 0.000 0.467 269 A N 1.712 124.638 122.820 0.177 0.000 1.877 269 A HA 0.046 4.365 4.320 -0.002 0.000 0.216 269 A C 2.395 180.093 177.584 0.191 0.000 1.186 269 A CA 1.827 53.974 52.037 0.185 0.000 0.620 269 A CB -1.235 17.846 19.000 0.136 0.000 0.822 269 A HN 0.527 nan 8.150 nan 0.000 0.443 270 A N -0.142 122.793 122.820 0.190 0.000 1.883 270 A HA -0.206 4.112 4.320 -0.002 0.000 0.217 270 A C 2.107 179.760 177.584 0.116 0.000 1.186 270 A CA 2.056 54.231 52.037 0.232 0.000 0.624 270 A CB -0.478 18.743 19.000 0.368 0.000 0.822 270 A HN 0.566 nan 8.150 nan 0.000 0.444 271 K N -0.233 120.105 120.400 -0.104 0.000 2.097 271 K HA 0.027 4.345 4.320 -0.002 0.000 0.205 271 K C 2.264 178.703 176.600 -0.267 0.000 1.050 271 K CA 1.109 57.072 56.287 -0.540 0.000 0.938 271 K CB -0.330 31.218 32.500 -1.586 0.000 0.718 271 K HN 0.433 nan 8.250 nan 0.000 0.442 272 A N 1.431 124.318 122.820 0.111 0.000 1.902 272 A HA -0.235 4.083 4.320 -0.002 0.000 0.217 272 A C 2.123 179.728 177.584 0.035 0.000 1.181 272 A CA 1.698 53.956 52.037 0.368 0.000 0.623 272 A CB -0.419 18.879 19.000 0.496 0.000 0.818 272 A HN 0.409 nan 8.150 nan 0.000 0.443 273 E N -1.398 118.817 120.200 0.025 0.000 2.072 273 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 273 E C 1.765 178.388 176.600 0.038 0.000 0.985 273 E CA 1.164 57.541 56.400 -0.038 0.000 0.801 273 E CB -0.274 29.536 29.700 0.183 0.000 0.750 273 E HN 0.532 nan 8.360 nan 0.000 0.452 274 F N 1.420 121.299 119.950 -0.119 0.000 2.069 274 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 274 F C 2.101 177.819 175.800 -0.136 0.000 1.113 274 F CA 1.848 59.731 58.000 -0.194 0.000 1.214 274 F CB -0.785 38.048 39.000 -0.277 0.000 0.978 274 F HN 0.103 nan 8.300 nan 0.000 0.474 275 A N 0.217 123.217 122.820 0.300 0.000 1.902 275 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 275 A C 2.433 180.138 177.584 0.203 0.000 1.181 275 A CA 1.961 54.134 52.037 0.226 0.000 0.623 275 A CB -1.588 17.518 19.000 0.177 0.000 0.818 275 A HN 0.531 nan 8.150 nan 0.000 0.443 276 A N -0.173 122.738 122.820 0.151 0.000 1.858 276 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 276 A C 2.258 179.930 177.584 0.147 0.000 1.190 276 A CA 1.607 53.741 52.037 0.162 0.000 0.617 276 A CB -0.486 18.547 19.000 0.055 0.000 0.827 276 A HN 0.539 nan 8.150 nan 0.000 0.443 277 R N -0.580 119.962 120.500 0.070 0.000 2.096 277 R HA -0.046 4.292 4.340 -0.002 0.000 0.235 277 R C 2.481 178.751 176.300 -0.049 0.000 1.127 277 R CA 1.097 57.201 56.100 0.006 0.000 0.968 277 R CB -0.467 29.785 30.300 -0.081 0.000 0.861 277 R HN 0.524 nan 8.270 nan 0.000 0.440 278 A N 1.380 124.149 122.820 -0.085 0.000 1.883 278 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 278 A C 2.149 179.759 177.584 0.045 0.000 1.186 278 A CA 1.374 53.364 52.037 -0.079 0.000 0.624 278 A CB -0.544 18.456 19.000 0.001 0.000 0.822 278 A HN 0.189 nan 8.150 nan 0.000 0.444 279 I N -0.230 120.426 120.570 0.143 0.000 2.208 279 I HA -0.310 3.859 4.170 -0.002 0.000 0.245 279 I C 2.978 179.231 176.117 0.226 0.000 1.097 279 I CA 1.109 62.540 61.300 0.218 0.000 1.363 279 I CB -0.355 37.819 38.000 0.291 0.000 1.051 279 I HN 0.372 nan 8.210 nan 0.000 0.413 280 A N 0.069 122.996 122.820 0.178 0.000 1.877 280 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 280 A C 2.482 180.141 177.584 0.124 0.000 1.186 280 A CA 2.273 54.411 52.037 0.169 0.000 0.620 280 A CB -0.861 18.213 19.000 0.124 0.000 0.822 280 A HN 0.385 nan 8.150 nan 0.000 0.443 281 S N -0.094 115.629 115.700 0.037 0.000 2.400 281 S HA -0.073 4.396 4.470 -0.002 0.000 0.232 281 S C 2.161 176.748 174.600 -0.021 0.000 1.025 281 S CA 1.116 59.303 58.200 -0.021 0.000 0.993 281 S CB -0.440 62.694 63.200 -0.111 0.000 0.808 281 S HN 0.811 nan 8.310 nan 0.000 0.478 282 A N 0.773 123.578 122.820 -0.024 0.000 2.070 282 A HA -0.117 4.202 4.320 -0.002 0.000 0.220 282 A C 1.526 178.983 177.584 -0.212 0.000 1.159 282 A CA 1.090 53.062 52.037 -0.109 0.000 0.656 282 A CB -0.504 18.419 19.000 -0.128 0.000 0.800 282 A HN 0.562 nan 8.150 nan 0.000 0.453 283 H N -1.569 117.519 119.070 0.029 0.000 2.551 283 H HA 0.250 4.805 4.556 -0.003 0.000 0.271 283 H C 1.596 176.930 175.328 0.011 0.000 0.984 283 H CA 0.596 56.659 56.048 0.024 0.000 1.164 283 H CB 0.258 30.039 29.762 0.030 0.000 1.437 283 H HN 0.608 nan 8.280 nan 0.000 0.550 284 G N 1.368 110.211 108.800 0.071 0.000 2.159 284 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.256 284 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.256 284 G C 0.153 175.082 174.900 0.049 0.000 0.977 284 G CA -0.050 45.076 45.100 0.043 0.000 0.652 284 G HN 0.186 nan 8.290 nan 0.000 0.531 285 I N 0.750 121.363 120.570 0.072 0.000 2.395 285 I HA 0.423 4.592 4.170 -0.002 0.000 0.289 285 I C 0.464 176.602 176.117 0.035 0.000 1.023 285 I CA -0.870 60.463 61.300 0.055 0.000 1.350 285 I CB 1.402 39.446 38.000 0.072 0.000 1.409 285 I HN 0.191 nan 8.210 nan 0.000 0.507 286 E N 5.697 125.912 120.200 0.025 0.000 2.167 286 E HA 0.302 4.651 4.350 -0.002 0.000 0.247 286 E C -1.014 175.590 176.600 0.007 0.000 0.961 286 E CA -0.605 55.811 56.400 0.026 0.000 0.797 286 E CB 0.237 29.958 29.700 0.036 0.000 1.182 286 E HN 0.303 nan 8.360 nan 0.000 0.437 287 L N 6.057 127.281 121.223 0.002 0.000 2.462 287 L HA 0.229 4.568 4.340 -0.002 0.000 0.272 287 L C -1.860 174.961 176.870 -0.082 0.000 1.166 287 L CA -1.319 53.496 54.840 -0.042 0.000 0.880 287 L CB 0.036 42.082 42.059 -0.022 0.000 1.142 287 L HN 0.496 nan 8.230 nan 0.000 0.473 288 P HA 0.301 nan 4.420 nan 0.000 0.277 288 P C -2.780 174.382 177.300 -0.230 0.000 1.271 288 P CA -1.531 61.469 63.100 -0.167 0.000 0.795 288 P CB 0.003 31.610 31.700 -0.156 0.000 1.101 289 P HA 0.157 nan 4.420 nan 0.000 0.274 289 P C -0.382 176.780 177.300 -0.230 0.000 1.246 289 P CA -0.093 62.910 63.100 -0.161 0.000 0.795 289 P CB 0.289 31.922 31.700 -0.112 0.000 1.006 290 F N 0.577 120.491 119.950 -0.061 0.000 2.484 290 F HA 0.166 4.692 4.527 -0.002 0.000 0.360 290 F C 1.968 177.730 175.800 -0.063 0.000 1.101 290 F CA 0.195 58.151 58.000 -0.073 0.000 1.251 290 F CB 0.227 39.195 39.000 -0.053 0.000 1.132 290 F HN 0.118 nan 8.300 nan 0.000 0.570 291 R N 1.534 122.068 120.500 0.057 0.000 2.873 291 R HA -0.091 4.248 4.340 -0.002 0.000 0.267 291 R C 0.325 176.659 176.300 0.058 0.000 1.009 291 R CA -0.373 55.748 56.100 0.035 0.000 1.152 291 R CB 0.101 30.407 30.300 0.010 0.000 1.047 291 R HN 0.550 nan 8.270 nan 0.000 0.470 292 N N 0.474 119.199 118.700 0.041 0.000 2.483 292 N HA -0.002 4.736 4.740 -0.002 0.000 0.264 292 N C 0.711 176.241 175.510 0.033 0.000 1.197 292 N CA 1.443 54.515 53.050 0.037 0.000 0.927 292 N CB 1.054 39.564 38.487 0.037 0.000 1.065 292 N HN 0.734 nan 8.380 nan 0.000 0.461 293 G N 2.831 111.648 108.800 0.029 0.000 2.175 293 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.244 293 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.244 293 G C -0.192 174.722 174.900 0.024 0.000 0.982 293 G CA -0.157 44.969 45.100 0.044 0.000 0.641 293 G HN 0.695 nan 8.290 nan 0.000 0.527 294 N N 0.395 119.096 118.700 0.002 0.000 2.706 294 N HA 0.465 5.203 4.740 -0.002 0.000 0.240 294 N C -0.370 175.066 175.510 -0.123 0.000 1.039 294 N CA -0.521 52.526 53.050 -0.005 0.000 0.888 294 N CB 1.965 40.505 38.487 0.089 0.000 1.128 294 N HN 0.057 nan 8.380 nan 0.000 0.512 295 V N 2.678 122.444 119.914 -0.246 0.000 2.372 295 V HA -0.020 4.099 4.120 -0.002 0.000 0.261 295 V C 1.614 177.512 176.094 -0.327 0.000 1.055 295 V CA -0.082 61.961 62.300 -0.429 0.000 0.930 295 V CB 0.590 31.944 31.823 -0.782 0.000 1.031 295 V HN 0.770 nan 8.190 nan 0.000 0.479 296 S N 3.910 119.285 115.700 -0.543 0.000 2.372 296 S HA -0.293 4.176 4.470 -0.002 0.000 0.227 296 S C 1.600 176.079 174.600 -0.201 0.000 1.044 296 S CA 1.894 59.743 58.200 -0.584 0.000 1.050 296 S CB -0.413 62.044 63.200 -1.238 0.000 0.901 296 S HN 0.882 nan 8.310 nan 0.000 0.447 297 D N 1.562 121.889 120.400 -0.122 0.000 2.117 297 D HA -0.088 4.551 4.640 -0.002 0.000 0.198 297 D C 1.875 178.198 176.300 0.038 0.000 0.982 297 D CA 0.840 54.830 54.000 -0.017 0.000 0.828 297 D CB -0.607 40.227 40.800 0.058 0.000 0.967 297 D HN 0.467 nan 8.370 nan 0.000 0.464 298 I N 1.364 121.980 120.570 0.077 0.000 2.252 298 I HA -0.180 3.988 4.170 -0.002 0.000 0.245 298 I C 2.338 178.547 176.117 0.153 0.000 1.102 298 I CA 0.945 62.368 61.300 0.204 0.000 1.385 298 I CB -0.442 37.720 38.000 0.271 0.000 1.064 298 I HN -0.114 nan 8.210 nan 0.000 0.414 299 E N 0.366 120.636 120.200 0.117 0.000 2.110 299 E HA -0.174 4.174 4.350 -0.002 0.000 0.193 299 E C 2.331 179.110 176.600 0.297 0.000 0.988 299 E CA 1.378 57.901 56.400 0.205 0.000 0.804 299 E CB -0.508 29.348 29.700 0.260 0.000 0.745 299 E HN 0.496 nan 8.360 nan 0.000 0.458 300 A N 1.000 123.893 122.820 0.122 0.000 1.873 300 A HA -0.121 4.198 4.320 -0.002 0.000 0.215 300 A C 2.269 179.789 177.584 -0.107 0.000 1.186 300 A CA 1.484 53.325 52.037 -0.326 0.000 0.616 300 A CB -0.498 18.031 19.000 -0.784 0.000 0.823 300 A HN 0.172 nan 8.150 nan 0.000 0.442 301 M N -0.601 119.001 119.600 0.004 0.000 2.358 301 M HA 0.001 4.479 4.480 -0.002 0.000 0.264 301 M C 1.100 177.603 176.300 0.338 0.000 1.064 301 M CA 0.937 56.355 55.300 0.195 0.000 1.093 301 M CB -0.307 32.554 32.600 0.434 0.000 1.401 301 M HN 0.295 nan 8.290 nan 0.000 0.440 302 L N 0.057 121.353 121.223 0.120 0.000 2.629 302 L HA 0.093 4.431 4.340 -0.002 0.000 0.230 302 L C 0.594 177.469 176.870 0.009 0.000 1.151 302 L CA -0.397 54.329 54.840 -0.190 0.000 0.924 302 L CB -0.400 41.484 42.059 -0.291 0.000 1.137 302 L HN 0.215 nan 8.230 nan 0.000 0.457 303 S N -2.267 113.642 115.700 0.347 0.000 2.638 303 S HA 0.703 5.172 4.470 -0.002 0.000 0.274 303 S C -0.192 174.726 174.600 0.531 0.000 1.157 303 S CA -0.521 57.936 58.200 0.428 0.000 0.826 303 S CB 1.463 64.878 63.200 0.359 0.000 1.139 303 S HN 0.002 nan 8.310 nan 0.000 0.474 304 G N -0.421 108.566 108.800 0.311 0.000 2.562 304 G HA2 0.417 4.376 3.960 -0.002 0.000 0.275 304 G HA3 0.417 4.376 3.960 -0.002 0.000 0.275 304 G C 0.409 175.044 174.900 -0.442 0.000 1.196 304 G CA -0.255 44.902 45.100 0.096 0.000 0.908 304 G HN 0.963 nan 8.290 nan 0.000 0.524 305 E N -0.317 119.179 120.200 -1.174 0.000 2.021 305 E HA -0.196 4.153 4.350 -0.002 0.000 0.200 305 E C 2.049 178.247 176.600 -0.669 0.000 1.015 305 E CA 1.636 57.021 56.400 -1.693 0.000 0.824 305 E CB -0.015 28.835 29.700 -1.417 0.000 0.762 305 E HN 0.490 nan 8.360 nan 0.000 0.454 306 E N 0.493 120.482 120.200 -0.352 0.000 2.085 306 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 306 E C 1.961 178.505 176.600 -0.095 0.000 0.994 306 E CA 1.086 57.391 56.400 -0.158 0.000 0.801 306 E CB -0.364 29.279 29.700 -0.095 0.000 0.743 306 E HN 0.472 nan 8.360 nan 0.000 0.453 307 E N -0.097 120.057 120.200 -0.077 0.000 2.049 307 E HA -0.212 4.136 4.350 -0.002 0.000 0.198 307 E C 2.004 178.634 176.600 0.049 0.000 1.007 307 E CA 1.033 57.436 56.400 0.005 0.000 0.809 307 E CB -0.237 29.496 29.700 0.056 0.000 0.749 307 E HN 0.201 nan 8.360 nan 0.000 0.450 308 F N 0.620 120.504 119.950 -0.110 0.000 2.171 308 F HA -0.169 4.357 4.527 -0.002 0.000 0.300 308 F C 2.084 177.908 175.800 0.040 0.000 1.090 308 F CA 1.058 59.057 58.000 -0.001 0.000 1.293 308 F CB -0.134 38.869 39.000 0.005 0.000 1.013 308 F HN -0.106 nan 8.300 nan 0.000 0.486 309 V N 0.176 120.120 119.914 0.049 0.000 2.343 309 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 309 V C 2.426 178.515 176.094 -0.009 0.000 1.051 309 V CA 2.021 64.324 62.300 0.005 0.000 1.036 309 V CB -0.541 31.282 31.823 -0.001 0.000 0.654 309 V HN 0.273 nan 8.190 nan 0.000 0.451 310 E N 0.610 120.799 120.200 -0.018 0.000 2.150 310 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 310 E C 2.229 178.814 176.600 -0.024 0.000 0.985 310 E CA 1.441 57.833 56.400 -0.014 0.000 0.814 310 E CB -0.091 29.600 29.700 -0.015 0.000 0.752 310 E HN 0.797 nan 8.360 nan 0.000 0.466 311 K N -1.067 119.299 120.400 -0.058 0.000 2.379 311 K HA -0.018 4.301 4.320 -0.002 0.000 0.194 311 K C 1.925 178.453 176.600 -0.120 0.000 1.031 311 K CA 0.003 56.241 56.287 -0.082 0.000 1.037 311 K CB -0.276 32.174 32.500 -0.083 0.000 0.824 311 K HN -0.097 nan 8.250 nan 0.000 0.516 312 Y N 2.960 123.069 120.300 -0.319 0.000 2.062 312 Y HA -0.286 4.263 4.550 -0.003 0.000 0.276 312 Y C 2.117 177.921 175.900 -0.160 0.000 1.189 312 Y CA 2.049 59.955 58.100 -0.323 0.000 1.130 312 Y CB -0.138 38.180 38.460 -0.237 0.000 0.959 312 Y HN 0.018 nan 8.280 nan 0.000 0.499 313 R N -0.446 120.021 120.500 -0.055 0.000 2.091 313 R HA -0.176 4.162 4.340 -0.002 0.000 0.238 313 R C 2.527 178.731 176.300 -0.160 0.000 1.136 313 R CA 1.865 57.896 56.100 -0.114 0.000 0.959 313 R CB -0.645 29.636 30.300 -0.032 0.000 0.856 313 R HN 0.509 nan 8.270 nan 0.000 0.437 314 S N 0.669 116.298 115.700 -0.118 0.000 2.447 314 S HA -0.044 4.424 4.470 -0.002 0.000 0.233 314 S C 1.903 176.435 174.600 -0.113 0.000 1.006 314 S CA 0.792 58.932 58.200 -0.099 0.000 0.957 314 S CB -0.263 62.897 63.200 -0.066 0.000 0.773 314 S HN 0.238 nan 8.310 nan 0.000 0.507 315 L N 0.263 121.391 121.223 -0.158 0.000 2.313 315 L HA 0.266 4.605 4.340 -0.002 0.000 0.214 315 L C 0.649 177.414 176.870 -0.175 0.000 1.119 315 L CA 0.301 55.089 54.840 -0.086 0.000 0.809 315 L CB -0.428 41.630 42.059 -0.001 0.000 0.933 315 L HN 0.262 nan 8.230 nan 0.000 0.449 316 L N 0.494 121.498 121.223 -0.365 0.000 2.350 316 L HA 0.119 4.457 4.340 -0.002 0.000 0.275 316 L C 0.021 176.747 176.870 -0.240 0.000 1.099 316 L CA -0.377 54.190 54.840 -0.455 0.000 0.808 316 L CB 0.827 42.572 42.059 -0.523 0.000 1.149 316 L HN -0.072 nan 8.230 nan 0.000 0.442 317 D N 1.137 121.417 120.400 -0.199 0.000 2.517 317 D HA 0.033 4.672 4.640 -0.002 0.000 0.220 317 D C 0.581 176.825 176.300 -0.093 0.000 1.158 317 D CA -0.287 53.650 54.000 -0.105 0.000 0.992 317 D CB 0.478 41.243 40.800 -0.058 0.000 1.058 317 D HN 0.448 nan 8.370 nan 0.000 0.516 318 S N 1.675 117.324 115.700 -0.086 0.000 2.552 318 S HA 0.193 4.662 4.470 -0.002 0.000 0.246 318 S C 0.126 174.712 174.600 -0.023 0.000 1.019 318 S CA -0.883 57.280 58.200 -0.061 0.000 1.045 318 S CB 0.062 63.220 63.200 -0.071 0.000 0.784 318 S HN 0.243 nan 8.310 nan 0.000 0.453 319 D N 0.331 120.728 120.400 -0.004 0.000 2.388 319 D HA 0.381 5.020 4.640 -0.002 0.000 0.254 319 D C 0.667 177.001 176.300 0.056 0.000 1.111 319 D CA -0.636 53.379 54.000 0.025 0.000 0.993 319 D CB 1.481 42.296 40.800 0.025 0.000 1.118 319 D HN 0.198 nan 8.370 nan 0.000 0.502 320 C N -0.289 119.062 119.300 0.085 0.000 2.742 320 C HA 0.180 4.639 4.460 -0.002 0.000 0.284 320 C C 1.387 176.491 174.990 0.191 0.000 1.481 320 C CA -0.447 58.636 59.018 0.107 0.000 1.809 320 C CB -0.224 27.563 27.740 0.079 0.000 1.991 320 C HN 0.577 nan 8.230 nan 0.000 0.660 321 F N 0.000 119.952 119.950 0.003 0.000 2.286 321 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 321 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 321 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 321 F HN 0.000 nan 8.300 nan 0.000 0.574