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 2pqj_1_C DATA FIRST_RESID 22 DATA SEQUENCE KFTEIFPVED ANYPYSAFIA SVRKDVIKHC TDHKGIFQPV LPPEKKVPEL DATA SEQUENCE WLYTELKTRT SSITLAIRMD NLYLVGFRTP GGVWWEFGKD GDTHLLGDNP DATA SEQUENCE RWLGFGGRYQ DLIGNKGLET VTMGRAEMTR AVNDLAKKKK MXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXPQ ADTKSKLVKL VVMVCEGLRF NTVSRTVDAG DATA SEQUENCE FNSQXXVTLT VTQGKQVQKW DRISKAAFEW ADHPTAVIPD MQKLGIKDKN DATA SEQUENCE EAARIVALVK N 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.802 176.600 0.336 0.000 0.988 22 K CA 0.000 56.463 56.287 0.293 0.000 0.838 22 K CB 0.000 32.610 32.500 0.183 0.000 1.064 23 F N 2.021 122.097 119.950 0.210 0.000 2.406 23 F HA 0.158 4.684 4.527 -0.000 0.000 0.358 23 F C 1.334 177.244 175.800 0.183 0.000 1.161 23 F CA 0.120 58.251 58.000 0.219 0.000 1.185 23 F CB 0.942 40.035 39.000 0.156 0.000 1.421 23 F HN 0.357 nan 8.300 nan 0.000 0.576 24 T N 3.141 117.812 114.554 0.195 0.000 2.854 24 T HA -0.052 4.298 4.350 -0.000 0.000 0.336 24 T C 0.159 175.017 174.700 0.263 0.000 1.095 24 T CA -0.346 61.865 62.100 0.186 0.000 1.118 24 T CB 0.156 69.102 68.868 0.130 0.000 1.025 24 T HN 0.674 nan 8.240 nan 0.000 0.549 25 E N 3.376 123.723 120.200 0.245 0.000 2.313 25 E HA 0.326 4.676 4.350 -0.000 0.000 0.276 25 E C 0.095 176.841 176.600 0.243 0.000 1.031 25 E CA -0.666 55.882 56.400 0.247 0.000 0.857 25 E CB 0.493 30.330 29.700 0.228 0.000 1.040 25 E HN 0.536 nan 8.360 nan 0.000 0.408 26 I N 2.816 123.494 120.570 0.180 0.000 3.017 26 I HA -0.188 3.982 4.170 -0.000 0.000 0.310 26 I C 0.024 176.117 176.117 -0.041 0.000 1.220 26 I CA 0.944 62.300 61.300 0.093 0.000 1.450 26 I CB 0.046 38.078 38.000 0.054 0.000 1.317 26 I HN 0.618 nan 8.210 nan 0.000 0.570 27 F N 8.068 127.801 119.950 -0.362 0.000 2.403 27 F HA 0.411 4.938 4.527 -0.000 0.000 0.355 27 F C -2.267 173.256 175.800 -0.462 0.000 1.119 27 F CA -2.495 55.085 58.000 -0.701 0.000 1.007 27 F CB 1.421 39.747 39.000 -1.124 0.000 1.194 27 F HN 0.192 nan 8.300 nan 0.000 0.443 28 P HA 0.047 nan 4.420 nan 0.000 0.273 28 P C 0.760 177.649 177.300 -0.686 0.000 1.428 28 P CA 0.096 62.935 63.100 -0.434 0.000 0.995 28 P CB 1.070 32.667 31.700 -0.172 0.000 1.286 29 V N 3.720 123.197 119.914 -0.729 0.000 2.255 29 V HA -0.275 3.844 4.120 -0.000 0.000 0.247 29 V C 1.985 177.884 176.094 -0.325 0.000 1.051 29 V CA 1.928 63.830 62.300 -0.663 0.000 1.018 29 V CB -0.865 30.720 31.823 -0.397 0.000 0.641 29 V HN 0.513 nan 8.190 nan 0.000 0.445 30 E N -0.438 119.633 120.200 -0.215 0.000 2.285 30 E HA -0.106 4.243 4.350 -0.000 0.000 0.194 30 E C 0.953 177.513 176.600 -0.067 0.000 0.997 30 E CA 0.227 56.551 56.400 -0.126 0.000 0.845 30 E CB -0.075 29.566 29.700 -0.099 0.000 0.782 30 E HN 0.487 nan 8.360 nan 0.000 0.491 31 D N 1.021 121.386 120.400 -0.058 0.000 2.380 31 D HA -0.000 4.640 4.640 -0.000 0.000 0.270 31 D C 0.778 177.135 176.300 0.095 0.000 1.363 31 D CA 0.016 54.029 54.000 0.023 0.000 1.057 31 D CB 0.589 41.418 40.800 0.047 0.000 1.096 31 D HN 0.073 nan 8.370 nan 0.000 0.524 32 A N 4.528 127.395 122.820 0.079 0.000 2.194 32 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 32 A C 1.886 179.559 177.584 0.149 0.000 1.162 32 A CA 0.882 52.989 52.037 0.117 0.000 0.674 32 A CB -0.157 18.885 19.000 0.070 0.000 0.789 32 A HN 0.567 nan 8.150 nan 0.000 0.470 33 N N -1.721 117.065 118.700 0.142 0.000 2.354 33 N HA -0.055 4.685 4.740 -0.000 0.000 0.179 33 N C -0.223 175.387 175.510 0.167 0.000 1.021 33 N CA 0.606 53.734 53.050 0.129 0.000 0.887 33 N CB -0.101 38.448 38.487 0.104 0.000 0.974 33 N HN 0.559 nan 8.380 nan 0.000 0.437 34 Y N 3.809 124.198 120.300 0.147 0.000 2.404 34 Y HA 0.266 4.816 4.550 -0.000 0.000 0.344 34 Y C -2.160 173.931 175.900 0.318 0.000 0.970 34 Y CA -2.627 55.601 58.100 0.214 0.000 1.180 34 Y CB 0.865 39.465 38.460 0.234 0.000 1.138 34 Y HN 0.008 nan 8.280 nan 0.000 0.510 35 P HA 0.016 nan 4.420 nan 0.000 0.282 35 P C 0.240 177.726 177.300 0.310 0.000 1.249 35 P CA -0.182 63.117 63.100 0.332 0.000 0.806 35 P CB 1.328 33.121 31.700 0.156 0.000 0.984 36 Y N 3.275 123.539 120.300 -0.061 0.000 2.069 36 Y HA -0.345 4.205 4.550 -0.000 0.000 0.278 36 Y C 2.532 178.328 175.900 -0.173 0.000 1.175 36 Y CA 3.202 61.049 58.100 -0.421 0.000 1.134 36 Y CB -1.029 36.886 38.460 -0.907 0.000 0.965 36 Y HN 0.447 nan 8.280 nan 0.000 0.498 37 S N 0.451 116.139 115.700 -0.021 0.000 2.365 37 S HA -0.310 4.160 4.470 -0.000 0.000 0.225 37 S C 2.280 176.814 174.600 -0.110 0.000 1.039 37 S CA 1.444 59.600 58.200 -0.074 0.000 1.033 37 S CB -1.459 61.761 63.200 0.034 0.000 0.887 37 S HN 0.603 nan 8.310 nan 0.000 0.447 38 A N 1.313 124.107 122.820 -0.043 0.000 1.940 38 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 38 A C 1.952 179.561 177.584 0.042 0.000 1.176 38 A CA 1.666 53.681 52.037 -0.037 0.000 0.631 38 A CB -1.103 17.802 19.000 -0.159 0.000 0.814 38 A HN 0.572 nan 8.150 nan 0.000 0.446 39 F N 1.059 120.938 119.950 -0.118 0.000 2.051 39 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 39 F C 2.021 177.621 175.800 -0.333 0.000 1.122 39 F CA 1.499 59.339 58.000 -0.268 0.000 1.201 39 F CB -0.340 38.150 39.000 -0.850 0.000 0.978 39 F HN 0.151 nan 8.300 nan 0.000 0.472 40 I N 1.089 121.268 120.570 -0.651 0.000 2.127 40 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 40 I C 2.796 178.688 176.117 -0.375 0.000 1.075 40 I CA 1.606 62.525 61.300 -0.635 0.000 1.334 40 I CB -2.224 35.464 38.000 -0.519 0.000 1.040 40 I HN 0.264 nan 8.210 nan 0.000 0.405 41 A N -0.004 122.672 122.820 -0.239 0.000 1.948 41 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 41 A C 2.650 180.161 177.584 -0.121 0.000 1.177 41 A CA 2.459 54.414 52.037 -0.138 0.000 0.636 41 A CB -0.848 18.099 19.000 -0.087 0.000 0.815 41 A HN 0.452 nan 8.150 nan 0.000 0.449 42 S N -0.888 114.737 115.700 -0.126 0.000 2.357 42 S HA -0.095 4.374 4.470 -0.000 0.000 0.221 42 S C 1.904 176.431 174.600 -0.121 0.000 1.031 42 S CA 1.440 59.600 58.200 -0.068 0.000 0.982 42 S CB -0.462 62.756 63.200 0.030 0.000 0.853 42 S HN 0.330 nan 8.310 nan 0.000 0.458 43 V N 2.262 122.009 119.914 -0.279 0.000 2.407 43 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 43 V C 2.582 178.569 176.094 -0.178 0.000 1.055 43 V CA 1.761 63.891 62.300 -0.282 0.000 1.049 43 V CB -0.787 30.706 31.823 -0.550 0.000 0.662 43 V HN 0.392 nan 8.190 nan 0.000 0.455 44 R N 0.031 120.422 120.500 -0.180 0.000 2.075 44 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 44 R C 2.454 178.723 176.300 -0.052 0.000 1.126 44 R CA 1.395 57.432 56.100 -0.106 0.000 0.963 44 R CB -0.321 29.919 30.300 -0.100 0.000 0.858 44 R HN 0.473 nan 8.270 nan 0.000 0.435 45 K N 0.610 120.979 120.400 -0.051 0.000 2.015 45 K HA -0.206 4.114 4.320 -0.000 0.000 0.216 45 K C 1.731 178.336 176.600 0.008 0.000 1.052 45 K CA 2.006 58.282 56.287 -0.019 0.000 0.937 45 K CB -0.175 32.316 32.500 -0.014 0.000 0.719 45 K HN 0.109 nan 8.250 nan 0.000 0.446 46 D N 0.137 120.548 120.400 0.018 0.000 2.116 46 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 46 D C 1.963 178.333 176.300 0.117 0.000 0.998 46 D CA 1.210 55.252 54.000 0.071 0.000 0.836 46 D CB -0.383 40.457 40.800 0.067 0.000 0.951 46 D HN -0.015 nan 8.370 nan 0.000 0.449 47 V N 1.413 121.364 119.914 0.061 0.000 2.233 47 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 47 V C 2.611 178.772 176.094 0.112 0.000 1.050 47 V CA 1.341 63.689 62.300 0.080 0.000 1.010 47 V CB -0.491 31.337 31.823 0.008 0.000 0.637 47 V HN 0.201 nan 8.190 nan 0.000 0.444 48 I N -0.284 120.317 120.570 0.051 0.000 2.315 48 I HA -0.342 3.828 4.170 -0.000 0.000 0.251 48 I C 2.522 178.646 176.117 0.010 0.000 1.125 48 I CA 1.768 63.089 61.300 0.034 0.000 1.392 48 I CB -0.532 37.473 38.000 0.008 0.000 1.065 48 I HN 0.291 nan 8.210 nan 0.000 0.424 49 K N 0.035 120.425 120.400 -0.017 0.000 2.293 49 K HA -0.225 4.094 4.320 -0.000 0.000 0.204 49 K C 1.782 178.181 176.600 -0.335 0.000 1.045 49 K CA 1.389 57.584 56.287 -0.154 0.000 0.933 49 K CB -0.047 32.357 32.500 -0.160 0.000 0.736 49 K HN 0.511 nan 8.250 nan 0.000 0.463 50 H N -2.110 116.973 119.070 0.021 0.000 2.740 50 H HA 0.138 4.694 4.556 -0.000 0.000 0.265 50 H C 0.300 175.646 175.328 0.030 0.000 0.978 50 H CA -0.198 55.865 56.048 0.025 0.000 1.198 50 H CB 0.156 29.929 29.762 0.019 0.000 1.467 50 H HN 0.117 nan 8.280 nan 0.000 0.511 51 C N 3.151 122.514 119.300 0.106 0.000 2.644 51 C HA 0.193 4.653 4.460 -0.000 0.000 0.417 51 C C 1.248 176.288 174.990 0.084 0.000 1.304 51 C CA -0.306 58.762 59.018 0.083 0.000 2.035 51 C CB 0.299 28.072 27.740 0.055 0.000 2.673 51 C HN 0.416 nan 8.230 nan 0.000 0.602 52 T N -0.431 114.201 114.554 0.129 0.000 2.767 52 T HA 0.252 4.602 4.350 -0.000 0.000 0.288 52 T C -0.525 174.337 174.700 0.270 0.000 0.963 52 T CA -0.456 61.764 62.100 0.199 0.000 1.019 52 T CB 1.010 70.071 68.868 0.322 0.000 0.923 52 T HN 0.669 nan 8.240 nan 0.000 0.468 53 D N 2.248 122.753 120.400 0.175 0.000 2.383 53 D HA 0.081 4.721 4.640 -0.000 0.000 0.245 53 D C -0.311 176.097 176.300 0.180 0.000 1.263 53 D CA -0.206 53.879 54.000 0.141 0.000 0.936 53 D CB -0.233 40.600 40.800 0.054 0.000 1.053 53 D HN 0.511 nan 8.370 nan 0.000 0.507 54 H N 1.992 121.021 119.070 -0.067 0.000 2.652 54 H HA 0.172 4.727 4.556 -0.000 0.000 0.349 54 H C 0.372 175.639 175.328 -0.101 0.000 1.099 54 H CA -0.161 55.821 56.048 -0.111 0.000 1.417 54 H CB 0.676 30.291 29.762 -0.246 0.000 1.457 54 H HN 0.250 nan 8.280 nan 0.000 0.568 55 K N 1.248 121.641 120.400 -0.012 0.000 2.484 55 K HA 0.130 4.450 4.320 -0.000 0.000 0.280 55 K C 0.856 177.455 176.600 -0.003 0.000 1.013 55 K CA 0.952 57.233 56.287 -0.009 0.000 1.029 55 K CB 0.022 32.506 32.500 -0.026 0.000 0.902 55 K HN 0.971 nan 8.250 nan 0.000 0.481 56 G N 3.714 112.535 108.800 0.035 0.000 2.155 56 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 56 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 56 G C 0.029 174.959 174.900 0.050 0.000 0.983 56 G CA 0.272 45.406 45.100 0.057 0.000 0.676 56 G HN 0.597 nan 8.290 nan 0.000 0.528 57 I N 0.623 121.219 120.570 0.044 0.000 2.411 57 I HA 0.346 4.516 4.170 -0.000 0.000 0.284 57 I C 1.280 177.511 176.117 0.189 0.000 1.012 57 I CA -1.214 60.093 61.300 0.012 0.000 1.119 57 I CB 0.863 38.741 38.000 -0.202 0.000 1.261 57 I HN -0.138 nan 8.210 nan 0.000 0.448 58 F N 3.323 123.246 119.950 -0.045 0.000 2.115 58 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 58 F C 1.332 177.114 175.800 -0.029 0.000 1.092 58 F CA 1.248 59.229 58.000 -0.032 0.000 1.245 58 F CB -0.595 38.390 39.000 -0.024 0.000 0.995 58 F HN 0.489 nan 8.300 nan 0.000 0.481 59 Q N -0.829 119.071 119.800 0.167 0.000 2.241 59 Q HA 0.392 4.732 4.340 -0.000 0.000 0.262 59 Q C -2.451 173.564 176.000 0.026 0.000 1.014 59 Q CA -2.329 53.521 55.803 0.079 0.000 0.885 59 Q CB -0.021 28.764 28.738 0.078 0.000 1.311 59 Q HN -0.153 nan 8.270 nan 0.000 0.461 60 P HA 0.003 nan 4.420 nan 0.000 0.268 60 P C -1.031 176.258 177.300 -0.018 0.000 1.204 60 P CA -0.049 63.057 63.100 0.010 0.000 0.768 60 P CB 0.470 32.183 31.700 0.023 0.000 0.842 61 V N 4.933 124.796 119.914 -0.085 0.000 2.439 61 V HA 0.206 4.325 4.120 -0.000 0.000 0.282 61 V C 0.603 176.674 176.094 -0.038 0.000 1.039 61 V CA -0.538 61.678 62.300 -0.141 0.000 0.913 61 V CB 0.785 32.287 31.823 -0.535 0.000 0.983 61 V HN 0.365 nan 8.190 nan 0.000 0.460 62 L N 6.229 127.463 121.223 0.018 0.000 2.417 62 L HA 0.346 4.686 4.340 -0.000 0.000 0.268 62 L C -2.076 174.816 176.870 0.037 0.000 1.158 62 L CA -1.656 53.215 54.840 0.053 0.000 0.819 62 L CB 0.208 42.330 42.059 0.104 0.000 1.112 62 L HN 0.414 nan 8.230 nan 0.000 0.458 63 P HA -0.092 nan 4.420 nan 0.000 0.267 63 P C -2.405 174.898 177.300 0.004 0.000 1.175 63 P CA -0.411 62.708 63.100 0.032 0.000 0.763 63 P CB -0.348 31.352 31.700 0.001 0.000 0.795 64 P HA 0.055 nan 4.420 nan 0.000 0.276 64 P C -0.240 177.033 177.300 -0.044 0.000 1.230 64 P CA -0.036 63.054 63.100 -0.017 0.000 0.776 64 P CB 0.417 32.121 31.700 0.007 0.000 0.888 65 E N 3.298 123.460 120.200 -0.064 0.000 2.603 65 E HA -0.078 4.272 4.350 -0.000 0.000 0.242 65 E C -0.441 176.119 176.600 -0.067 0.000 1.083 65 E CA 0.452 56.807 56.400 -0.076 0.000 0.950 65 E CB -0.097 29.553 29.700 -0.084 0.000 0.952 65 E HN 0.221 nan 8.360 nan 0.000 0.498 66 K N 3.591 123.948 120.400 -0.073 0.000 2.235 66 K HA 0.173 4.493 4.320 -0.000 0.000 0.266 66 K C 1.162 177.733 176.600 -0.048 0.000 0.980 66 K CA 0.050 56.305 56.287 -0.053 0.000 0.849 66 K CB 1.491 33.963 32.500 -0.046 0.000 1.098 66 K HN 0.445 nan 8.250 nan 0.000 0.445 67 K N 1.570 121.952 120.400 -0.030 0.000 2.173 67 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 67 K C 0.781 177.378 176.600 -0.004 0.000 1.046 67 K CA 1.690 57.964 56.287 -0.021 0.000 0.929 67 K CB -0.325 32.169 32.500 -0.010 0.000 0.720 67 K HN 0.355 nan 8.250 nan 0.000 0.453 68 V N 2.727 122.644 119.914 0.004 0.000 2.289 68 V HA 0.217 4.337 4.120 -0.000 0.000 0.272 68 V C -2.492 173.610 176.094 0.014 0.000 1.026 68 V CA -2.159 60.164 62.300 0.039 0.000 0.807 68 V CB 1.339 33.195 31.823 0.055 0.000 1.044 68 V HN 0.365 nan 8.190 nan 0.000 0.443 69 P HA 0.030 nan 4.420 nan 0.000 0.265 69 P C 0.441 177.668 177.300 -0.122 0.000 1.167 69 P CA 1.034 64.006 63.100 -0.214 0.000 0.760 69 P CB 0.892 32.272 31.700 -0.534 0.000 0.783 70 E N 3.059 123.149 120.200 -0.182 0.000 2.332 70 E HA 0.109 4.459 4.350 -0.000 0.000 0.202 70 E C 0.719 177.261 176.600 -0.096 0.000 0.877 70 E CA 0.078 56.449 56.400 -0.050 0.000 0.979 70 E CB 0.286 nan 29.700 nan 0.000 0.969 70 E HN 0.357 nan 8.360 nan 0.000 0.495 71 L N 0.916 121.974 121.223 -0.276 0.000 2.276 71 L HA 0.543 4.883 4.340 -0.000 0.000 0.286 71 L C -1.045 175.533 176.870 -0.487 0.000 1.061 71 L CA -0.451 54.223 54.840 -0.276 0.000 0.807 71 L CB 0.532 42.417 42.059 -0.290 0.000 1.177 71 L HN 0.508 nan 8.230 nan 0.000 0.429 72 W N 4.494 125.726 121.300 -0.114 0.000 2.820 72 W HA 0.577 5.237 4.660 -0.000 0.000 0.350 72 W C -0.779 175.590 176.519 -0.249 0.000 1.116 72 W CA -0.647 56.563 57.345 -0.224 0.000 1.146 72 W CB 1.546 30.825 29.460 -0.300 0.000 1.433 72 W HN 0.170 nan 8.180 nan 0.000 0.561 73 L N 2.645 123.805 121.223 -0.105 0.000 2.415 73 L HA 0.433 4.773 4.340 -0.000 0.000 0.268 73 L C -1.807 174.915 176.870 -0.247 0.000 0.984 73 L CA -0.900 53.875 54.840 -0.107 0.000 0.853 73 L CB 0.264 42.280 42.059 -0.072 0.000 1.215 73 L HN 0.324 nan 8.230 nan 0.000 0.419 74 Y N 2.579 122.828 120.300 -0.084 0.000 2.434 74 Y HA 0.505 5.055 4.550 -0.000 0.000 0.341 74 Y C 0.651 176.420 175.900 -0.218 0.000 0.965 74 Y CA -0.592 57.364 58.100 -0.240 0.000 1.205 74 Y CB 1.490 39.520 38.460 -0.717 0.000 1.121 74 Y HN 0.561 nan 8.280 nan 0.000 0.507 75 T N 0.714 115.324 114.554 0.093 0.000 2.772 75 T HA 0.316 4.666 4.350 -0.000 0.000 0.288 75 T C -0.637 174.181 174.700 0.198 0.000 0.994 75 T CA -0.934 61.277 62.100 0.184 0.000 0.951 75 T CB 1.163 70.200 68.868 0.281 0.000 0.933 75 T HN 0.673 nan 8.240 nan 0.000 0.447 76 E N 4.565 124.878 120.200 0.189 0.000 2.115 76 E HA 0.366 4.715 4.350 -0.000 0.000 0.282 76 E C -0.798 175.860 176.600 0.096 0.000 0.987 76 E CA -0.746 55.742 56.400 0.147 0.000 0.797 76 E CB 0.555 30.352 29.700 0.163 0.000 1.086 76 E HN 0.706 nan 8.360 nan 0.000 0.397 77 L N 6.139 127.400 121.223 0.064 0.000 2.255 77 L HA 0.357 4.697 4.340 -0.000 0.000 0.289 77 L C -0.082 176.752 176.870 -0.060 0.000 1.046 77 L CA -0.578 54.254 54.840 -0.013 0.000 0.816 77 L CB 0.545 42.617 42.059 0.023 0.000 1.197 77 L HN 0.440 nan 8.230 nan 0.000 0.427 78 K N 1.368 121.699 120.400 -0.114 0.000 2.292 78 K HA 0.637 4.957 4.320 -0.000 0.000 0.257 78 K C 0.040 176.556 176.600 -0.141 0.000 0.940 78 K CA -0.690 55.538 56.287 -0.098 0.000 0.811 78 K CB 1.960 34.425 32.500 -0.058 0.000 1.120 78 K HN 0.499 nan 8.250 nan 0.000 0.428 79 T N 0.159 114.647 114.554 -0.109 0.000 2.994 79 T HA 0.254 4.603 4.350 -0.000 0.000 0.322 79 T C 1.033 175.684 174.700 -0.081 0.000 1.199 79 T CA -0.604 61.430 62.100 -0.110 0.000 0.945 79 T CB 0.492 69.306 68.868 -0.089 0.000 1.754 79 T HN 0.677 nan 8.240 nan 0.000 0.571 80 R N -0.064 120.396 120.500 -0.067 0.000 2.223 80 R HA 0.141 4.481 4.340 -0.000 0.000 0.198 80 R C 2.353 178.630 176.300 -0.038 0.000 0.984 80 R CA 1.077 57.148 56.100 -0.048 0.000 1.018 80 R CB -0.104 30.170 30.300 -0.044 0.000 0.945 80 R HN 0.865 nan 8.270 nan 0.000 0.479 81 T N -3.619 110.911 114.554 -0.039 0.000 2.990 81 T HA 0.224 4.574 4.350 -0.000 0.000 0.250 81 T C 0.842 175.526 174.700 -0.027 0.000 1.041 81 T CA -0.090 61.992 62.100 -0.030 0.000 1.010 81 T CB 0.698 69.549 68.868 -0.029 0.000 1.003 81 T HN 0.013 nan 8.240 nan 0.000 0.499 82 S N -0.108 115.572 115.700 -0.033 0.000 2.862 82 S HA 0.688 5.158 4.470 -0.000 0.000 0.300 82 S C -1.817 172.765 174.600 -0.031 0.000 1.240 82 S CA 0.113 58.297 58.200 -0.026 0.000 1.025 82 S CB 1.034 64.222 63.200 -0.019 0.000 1.340 82 S HN 1.214 nan 8.310 nan 0.000 0.544 83 S N -0.049 115.639 115.700 -0.020 0.000 2.688 83 S HA 0.622 5.092 4.470 -0.000 0.000 0.269 83 S C -1.589 173.015 174.600 0.006 0.000 1.060 83 S CA -0.412 57.778 58.200 -0.017 0.000 0.844 83 S CB 0.045 63.236 63.200 -0.016 0.000 1.095 83 S HN 1.668 nan 8.310 nan 0.000 0.466 84 I N -1.946 118.637 120.570 0.022 0.000 3.195 84 I HA 0.868 5.038 4.170 -0.000 0.000 0.313 84 I C -1.306 174.851 176.117 0.067 0.000 1.237 84 I CA -0.894 60.445 61.300 0.065 0.000 0.963 84 I CB 2.085 40.158 38.000 0.121 0.000 1.278 84 I HN 0.624 nan 8.210 nan 0.000 0.460 85 T N 3.923 118.511 114.554 0.057 0.000 2.841 85 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 85 T C -0.398 174.433 174.700 0.218 0.000 0.991 85 T CA -0.464 61.694 62.100 0.096 0.000 0.966 85 T CB 1.405 70.283 68.868 0.017 0.000 0.962 85 T HN 0.365 nan 8.240 nan 0.000 0.438 86 L N 2.451 123.832 121.223 0.264 0.000 2.312 86 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 86 L C 0.455 177.513 176.870 0.313 0.000 1.070 86 L CA -0.989 54.037 54.840 0.310 0.000 0.805 86 L CB 1.026 43.226 42.059 0.235 0.000 1.174 86 L HN 0.685 nan 8.230 nan 0.000 0.434 87 A N 5.902 128.928 122.820 0.344 0.000 2.412 87 A HA 0.652 4.971 4.320 -0.000 0.000 0.334 87 A C -0.437 177.282 177.584 0.226 0.000 1.419 87 A CA -0.349 51.752 52.037 0.107 0.000 0.930 87 A CB -0.123 18.887 19.000 0.016 0.000 1.149 87 A HN 0.652 nan 8.150 nan 0.000 0.515 88 I N 3.660 124.317 120.570 0.144 0.000 2.362 88 I HA 0.312 4.481 4.170 -0.000 0.000 0.289 88 I C 0.648 176.811 176.117 0.078 0.000 0.994 88 I CA -0.693 60.699 61.300 0.153 0.000 1.158 88 I CB 1.493 39.521 38.000 0.047 0.000 1.315 88 I HN 0.751 nan 8.210 nan 0.000 0.451 89 R N 5.944 126.396 120.500 -0.080 0.000 2.442 89 R HA 0.302 4.642 4.340 -0.000 0.000 0.291 89 R C 0.395 176.505 176.300 -0.317 0.000 1.069 89 R CA -0.445 55.282 56.100 -0.623 0.000 1.022 89 R CB 0.951 30.803 30.300 -0.745 0.000 0.976 89 R HN 0.681 nan 8.270 nan 0.000 0.443 90 M N 1.913 121.305 119.600 -0.347 0.000 2.084 90 M HA -0.234 4.246 4.480 -0.000 0.000 0.259 90 M C 1.363 177.592 176.300 -0.118 0.000 1.072 90 M CA 2.423 57.610 55.300 -0.189 0.000 1.107 90 M CB -0.509 31.974 32.600 -0.194 0.000 1.299 90 M HN 0.870 nan 8.290 nan 0.000 0.413 91 D N 1.083 121.391 120.400 -0.152 0.000 2.347 91 D HA -0.271 4.369 4.640 -0.000 0.000 0.189 91 D C 0.638 176.966 176.300 0.048 0.000 1.020 91 D CA 2.461 56.421 54.000 -0.067 0.000 0.875 91 D CB -1.351 39.383 40.800 -0.110 0.000 0.928 91 D HN 0.612 nan 8.370 nan 0.000 0.454 92 N N -0.534 118.202 118.700 0.060 0.000 2.480 92 N HA 0.237 4.977 4.740 -0.000 0.000 0.281 92 N C -0.148 175.403 175.510 0.068 0.000 1.381 92 N CA -0.448 52.756 53.050 0.258 0.000 0.903 92 N CB -0.166 38.490 38.487 0.282 0.000 1.274 92 N HN 0.183 nan 8.380 nan 0.000 0.505 93 L N 0.213 121.419 121.223 -0.030 0.000 4.054 93 L HA -0.303 4.037 4.340 -0.000 0.000 0.475 93 L C -0.943 175.881 176.870 -0.077 0.000 1.166 93 L CA 0.669 55.434 54.840 -0.125 0.000 0.688 93 L CB -1.433 40.463 42.059 -0.273 0.000 1.512 93 L HN 0.519 nan 8.230 nan 0.000 0.799 94 Y N 0.798 121.029 120.300 -0.114 0.000 2.334 94 Y HA 0.510 5.059 4.550 -0.000 0.000 0.336 94 Y C 0.099 176.035 175.900 0.061 0.000 0.960 94 Y CA -1.369 56.699 58.100 -0.054 0.000 1.164 94 Y CB 1.362 39.801 38.460 -0.034 0.000 1.155 94 Y HN 0.170 nan 8.280 nan 0.000 0.478 95 L N 6.917 128.032 121.223 -0.180 0.000 2.559 95 L HA 0.086 4.425 4.340 -0.000 0.000 0.274 95 L C -0.307 176.730 176.870 0.279 0.000 1.205 95 L CA 0.712 55.599 54.840 0.077 0.000 0.907 95 L CB 0.755 42.895 42.059 0.135 0.000 1.153 95 L HN 0.734 nan 8.230 nan 0.000 0.490 96 V N 4.184 124.386 119.914 0.480 0.000 3.455 96 V HA 0.586 4.706 4.120 -0.000 0.000 0.250 96 V C 0.897 177.237 176.094 0.411 0.000 1.230 96 V CA 0.637 63.301 62.300 0.606 0.000 1.105 96 V CB 0.066 32.262 31.823 0.622 0.000 0.850 96 V HN 1.047 nan 8.190 nan 0.000 0.461 97 G N 0.211 109.196 108.800 0.309 0.000 2.356 97 G HA2 0.496 4.456 3.960 -0.000 0.000 0.294 97 G HA3 0.496 4.456 3.960 -0.000 0.000 0.294 97 G C -1.786 173.394 174.900 0.466 0.000 1.423 97 G CA -0.332 44.910 45.100 0.237 0.000 0.806 97 G HN 0.221 nan 8.290 nan 0.000 0.527 98 F N -1.035 119.091 119.950 0.294 0.000 2.603 98 F HA 0.911 5.438 4.527 -0.000 0.000 0.317 98 F C -0.455 175.289 175.800 -0.093 0.000 1.066 98 F CA -1.520 56.589 58.000 0.181 0.000 0.941 98 F CB 2.091 41.138 39.000 0.078 0.000 1.291 98 F HN 0.593 nan 8.300 nan 0.000 0.472 99 R N 1.881 122.035 120.500 -0.576 0.000 2.387 99 R HA 0.474 4.814 4.340 -0.000 0.000 0.314 99 R C -0.738 175.329 176.300 -0.388 0.000 0.958 99 R CA -0.411 55.012 56.100 -1.128 0.000 0.846 99 R CB 1.536 30.623 30.300 -2.022 0.000 1.147 99 R HN 1.029 nan 8.270 nan 0.000 0.447 100 T N 1.854 116.238 114.554 -0.283 0.000 2.882 100 T HA 0.241 4.591 4.350 -0.000 0.000 0.287 100 T C -1.867 172.773 174.700 -0.100 0.000 1.014 100 T CA -1.599 60.490 62.100 -0.019 0.000 1.049 100 T CB 1.318 70.244 68.868 0.097 0.000 1.001 100 T HN 0.368 nan 8.240 nan 0.000 0.525 101 P HA -0.023 nan 4.420 nan 0.000 0.216 101 P C 1.743 179.005 177.300 -0.062 0.000 1.153 101 P CA 1.253 64.325 63.100 -0.047 0.000 0.858 101 P CB -0.406 31.284 31.700 -0.017 0.000 0.789 102 G N -1.703 107.070 108.800 -0.046 0.000 2.653 102 G HA2 0.063 4.023 3.960 -0.000 0.000 0.212 102 G HA3 0.063 4.023 3.960 -0.000 0.000 0.212 102 G C 1.193 176.038 174.900 -0.093 0.000 1.138 102 G CA 0.702 45.772 45.100 -0.050 0.000 0.782 102 G HN 0.466 nan 8.290 nan 0.000 0.535 103 G N -1.723 106.986 108.800 -0.152 0.000 2.175 103 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.244 103 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.244 103 G C 0.357 175.083 174.900 -0.290 0.000 0.982 103 G CA 0.097 45.074 45.100 -0.206 0.000 0.641 103 G HN 0.718 nan 8.290 nan 0.000 0.527 104 V N -0.260 119.482 119.914 -0.286 0.000 2.811 104 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 104 V C 0.306 176.057 176.094 -0.571 0.000 1.063 104 V CA 0.218 62.291 62.300 -0.378 0.000 1.088 104 V CB 0.969 32.605 31.823 -0.311 0.000 0.982 104 V HN 0.281 nan 8.190 nan 0.000 0.485 105 W N 2.852 123.778 121.300 -0.624 0.000 2.424 105 W HA 0.508 5.168 4.660 -0.000 0.000 0.318 105 W C -0.982 175.052 176.519 -0.809 0.000 1.016 105 W CA -0.458 56.527 57.345 -0.600 0.000 1.268 105 W CB 1.295 30.491 29.460 -0.440 0.000 1.297 105 W HN 0.556 nan 8.180 nan 0.000 0.428 106 W N 3.595 124.629 121.300 -0.445 0.000 2.361 106 W HA 0.404 5.064 4.660 -0.000 0.000 0.309 106 W C 0.167 176.532 176.519 -0.256 0.000 1.122 106 W CA -0.617 56.481 57.345 -0.411 0.000 1.208 106 W CB 1.034 30.126 29.460 -0.613 0.000 1.246 106 W HN 0.151 nan 8.180 nan 0.000 0.490 107 E N 2.834 123.060 120.200 0.044 0.000 2.212 107 E HA 0.375 4.724 4.350 -0.000 0.000 0.268 107 E C -1.051 175.710 176.600 0.267 0.000 0.902 107 E CA -0.958 55.504 56.400 0.103 0.000 0.779 107 E CB 1.149 30.901 29.700 0.088 0.000 1.172 107 E HN 0.266 nan 8.360 nan 0.000 0.409 108 F N 2.403 122.559 119.950 0.344 0.000 2.572 108 F HA 0.365 4.892 4.527 -0.000 0.000 0.370 108 F C 1.346 177.335 175.800 0.315 0.000 1.103 108 F CA 1.770 59.915 58.000 0.242 0.000 1.286 108 F CB 0.951 40.093 39.000 0.238 0.000 1.105 108 F HN 0.692 nan 8.300 nan 0.000 0.583 109 G N 2.653 111.614 108.800 0.268 0.000 2.325 109 G HA2 0.332 4.292 3.960 -0.000 0.000 0.285 109 G HA3 0.332 4.292 3.960 -0.000 0.000 0.285 109 G C -1.799 172.820 174.900 -0.468 0.000 1.303 109 G CA -0.791 44.138 45.100 -0.285 0.000 0.970 109 G HN 0.764 nan 8.290 nan 0.000 0.490 110 K N -0.958 118.762 120.400 -1.133 0.000 2.571 110 K HA 0.517 4.837 4.320 -0.000 0.000 0.289 110 K C -1.618 174.360 176.600 -1.037 0.000 1.028 110 K CA -1.042 54.789 56.287 -0.761 0.000 0.895 110 K CB 1.213 33.555 32.500 -0.264 0.000 1.534 110 K HN 0.362 nan 8.250 nan 0.000 0.421 111 D N 0.479 120.669 120.400 -0.350 0.000 2.581 111 D HA 0.130 4.770 4.640 -0.000 0.000 0.238 111 D C 0.989 177.198 176.300 -0.151 0.000 1.145 111 D CA 2.592 56.538 54.000 -0.090 0.000 0.866 111 D CB 0.755 41.592 40.800 0.061 0.000 1.151 111 D HN 0.854 nan 8.370 nan 0.000 0.500 112 G N 3.458 112.208 108.800 -0.083 0.000 2.561 112 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.203 112 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.203 112 G C 0.290 175.126 174.900 -0.108 0.000 1.101 112 G CA -0.324 44.733 45.100 -0.070 0.000 0.711 112 G HN 0.502 nan 8.290 nan 0.000 0.511 113 D N 1.724 121.931 120.400 -0.322 0.000 2.335 113 D HA 0.466 5.106 4.640 -0.000 0.000 0.236 113 D C 0.583 176.864 176.300 -0.031 0.000 1.297 113 D CA 1.268 55.068 54.000 -0.334 0.000 0.906 113 D CB 0.429 40.779 40.800 -0.750 0.000 1.164 113 D HN 0.361 nan 8.370 nan 0.000 0.469 114 T N -0.380 114.238 114.554 0.106 0.000 2.770 114 T HA 0.311 4.661 4.350 -0.000 0.000 0.283 114 T C -0.138 174.818 174.700 0.427 0.000 0.988 114 T CA -0.644 61.621 62.100 0.275 0.000 0.957 114 T CB 0.404 69.364 68.868 0.155 0.000 0.930 114 T HN 0.191 nan 8.240 nan 0.000 0.443 115 H N 1.399 120.707 119.070 0.397 0.000 2.948 115 H HA 0.134 4.689 4.556 -0.000 0.000 0.351 115 H C 0.898 176.272 175.328 0.078 0.000 1.079 115 H CA 0.069 56.145 56.048 0.046 0.000 1.407 115 H CB 0.581 30.145 29.762 -0.330 0.000 1.373 115 H HN 0.505 nan 8.280 nan 0.000 0.605 116 L N 1.983 123.328 121.223 0.204 0.000 2.749 116 L HA 0.217 4.557 4.340 -0.000 0.000 0.242 116 L C -0.274 176.594 176.870 -0.004 0.000 1.103 116 L CA 0.172 55.129 54.840 0.195 0.000 0.906 116 L CB 0.414 42.687 42.059 0.357 0.000 1.228 116 L HN 0.381 nan 8.230 nan 0.000 0.517 117 L N -0.213 120.897 121.223 -0.188 0.000 2.307 117 L HA 0.485 4.824 4.340 -0.000 0.000 0.282 117 L C 0.805 177.361 176.870 -0.524 0.000 1.051 117 L CA -0.456 54.070 54.840 -0.524 0.000 0.804 117 L CB 1.396 43.080 42.059 -0.625 0.000 1.197 117 L HN -0.058 nan 8.230 nan 0.000 0.431 118 G N -0.080 108.366 108.800 -0.591 0.000 2.531 118 G HA2 0.287 4.247 3.960 -0.000 0.000 0.253 118 G HA3 0.287 4.247 3.960 -0.000 0.000 0.253 118 G C 0.028 174.627 174.900 -0.502 0.000 1.439 118 G CA 0.166 44.997 45.100 -0.449 0.000 1.056 118 G HN 0.764 nan 8.290 nan 0.000 0.555 119 D N -1.465 118.734 120.400 -0.335 0.000 3.821 119 D HA -0.191 4.449 4.640 -0.000 0.000 0.204 119 D C 0.379 176.557 176.300 -0.204 0.000 1.303 119 D CA 2.301 56.163 54.000 -0.230 0.000 2.340 119 D CB -1.068 39.615 40.800 -0.195 0.000 1.233 119 D HN 0.698 nan 8.370 nan 0.000 0.420 120 N N -1.085 117.440 118.700 -0.291 0.000 8.010 120 N HA 0.159 4.899 4.740 -0.000 0.000 0.068 120 N C -2.991 172.290 175.510 -0.383 0.000 0.835 120 N CA -0.387 52.480 53.050 -0.305 0.000 1.327 120 N CB 1.472 39.836 38.487 -0.205 0.000 1.135 120 N HN 0.028 nan 8.380 nan 0.000 1.384 121 P HA 0.600 nan 4.420 nan 0.000 0.302 121 P C -1.611 175.214 177.300 -0.791 0.000 1.364 121 P CA -0.688 61.926 63.100 -0.810 0.000 1.045 121 P CB 2.131 32.970 31.700 -1.435 0.000 1.368 122 R N 0.853 120.951 120.500 -0.670 0.000 2.604 122 R HA 0.375 4.715 4.340 -0.000 0.000 0.281 122 R C -0.971 175.213 176.300 -0.194 0.000 1.020 122 R CA -0.494 55.291 56.100 -0.525 0.000 0.899 122 R CB 1.921 31.662 30.300 -0.933 0.000 1.205 122 R HN 0.491 nan 8.270 nan 0.000 0.450 123 W N 2.917 124.321 121.300 0.173 0.000 2.261 123 W HA 0.191 4.851 4.660 -0.000 0.000 0.323 123 W C 1.088 177.744 176.519 0.228 0.000 1.243 123 W CA -0.610 56.824 57.345 0.149 0.000 1.210 123 W CB 0.663 30.167 29.460 0.074 0.000 1.149 123 W HN 0.475 nan 8.180 nan 0.000 0.562 124 L N 3.140 124.571 121.223 0.347 0.000 2.492 124 L HA 0.119 4.459 4.340 -0.000 0.000 0.223 124 L C 2.004 178.819 176.870 -0.091 0.000 1.132 124 L CA 1.083 55.914 54.840 -0.015 0.000 0.850 124 L CB -0.517 41.152 42.059 -0.650 0.000 0.966 124 L HN 0.989 nan 8.230 nan 0.000 0.454 125 G N 0.262 109.104 108.800 0.071 0.000 2.199 125 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.254 125 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.254 125 G C 0.202 175.206 174.900 0.173 0.000 0.982 125 G CA 0.270 45.444 45.100 0.125 0.000 0.632 125 G HN 0.309 nan 8.290 nan 0.000 0.529 126 F N -0.411 119.659 119.950 0.200 0.000 2.578 126 F HA 0.811 5.337 4.527 -0.000 0.000 0.311 126 F C 0.644 176.609 175.800 0.275 0.000 1.094 126 F CA -1.388 56.719 58.000 0.179 0.000 0.923 126 F CB 0.584 39.685 39.000 0.167 0.000 1.230 126 F HN 0.400 nan 8.300 nan 0.000 0.450 127 G N 0.517 109.535 108.800 0.364 0.000 2.593 127 G HA2 0.355 4.315 3.960 -0.000 0.000 0.279 127 G HA3 0.355 4.315 3.960 -0.000 0.000 0.279 127 G C 0.686 175.643 174.900 0.096 0.000 1.329 127 G CA -0.315 44.929 45.100 0.241 0.000 1.036 127 G HN 1.296 nan 8.290 nan 0.000 0.555 128 G N -1.347 107.276 108.800 -0.295 0.000 3.192 128 G HA2 0.241 4.201 3.960 -0.000 0.000 0.239 128 G HA3 0.241 4.201 3.960 -0.000 0.000 0.239 128 G C 0.873 175.430 174.900 -0.571 0.000 1.084 128 G CA -0.336 44.089 45.100 -1.124 0.000 0.784 128 G HN 0.516 nan 8.290 nan 0.000 0.540 129 R N -0.853 119.533 120.500 -0.190 0.000 2.738 129 R HA 0.315 4.655 4.340 -0.000 0.000 0.275 129 R C 0.696 176.887 176.300 -0.181 0.000 1.121 129 R CA -0.396 55.613 56.100 -0.152 0.000 1.207 129 R CB 0.218 30.519 30.300 0.002 0.000 1.141 129 R HN 0.128 nan 8.270 nan 0.000 0.571 130 Y N 0.187 120.487 120.300 -0.000 0.000 2.373 130 Y HA -0.170 4.380 4.550 -0.000 0.000 0.293 130 Y C 2.834 178.731 175.900 -0.006 0.000 1.129 130 Y CA 1.665 59.759 58.100 -0.009 0.000 1.226 130 Y CB -0.764 37.697 38.460 0.001 0.000 1.000 130 Y HN 0.732 nan 8.280 nan 0.000 0.549 131 Q N 0.473 120.356 119.800 0.140 0.000 2.291 131 Q HA -0.141 4.198 4.340 -0.000 0.000 0.205 131 Q C 1.463 177.496 176.000 0.054 0.000 0.970 131 Q CA 1.871 57.724 55.803 0.083 0.000 0.876 131 Q CB -0.599 28.178 28.738 0.064 0.000 0.935 131 Q HN 0.520 nan 8.270 nan 0.000 0.455 132 D N -0.090 120.339 120.400 0.049 0.000 2.183 132 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 132 D C 1.921 178.217 176.300 -0.007 0.000 0.962 132 D CA 0.858 54.885 54.000 0.045 0.000 0.849 132 D CB 0.242 41.103 40.800 0.102 0.000 0.978 132 D HN 0.521 nan 8.370 nan 0.000 0.488 133 L N 0.599 121.829 121.223 0.012 0.000 2.307 133 L HA 0.173 4.513 4.340 -0.000 0.000 0.211 133 L C 1.975 178.845 176.870 -0.000 0.000 1.099 133 L CA 0.655 55.490 54.840 -0.009 0.000 0.816 133 L CB 0.055 42.151 42.059 0.062 0.000 0.952 133 L HN 0.054 nan 8.230 nan 0.000 0.455 134 I N -5.440 115.155 120.570 0.041 0.000 4.276 134 I HA 0.449 4.619 4.170 -0.000 0.000 0.343 134 I C 1.080 177.206 176.117 0.015 0.000 1.345 134 I CA 0.219 61.532 61.300 0.021 0.000 1.156 134 I CB 0.325 38.343 38.000 0.030 0.000 1.682 134 I HN 0.144 nan 8.210 nan 0.000 0.615 135 G N 4.336 113.151 108.800 0.025 0.000 3.581 135 G HA2 -0.473 3.487 3.960 -0.000 0.000 0.336 135 G HA3 -0.473 3.487 3.960 -0.000 0.000 0.336 135 G C 0.460 175.374 174.900 0.024 0.000 1.259 135 G CA 1.379 46.491 45.100 0.020 0.000 1.001 135 G HN 0.762 nan 8.290 nan 0.000 0.662 136 N N 0.134 118.838 118.700 0.008 0.000 2.159 136 N HA 0.252 4.992 4.740 -0.000 0.000 0.217 136 N C 0.535 176.036 175.510 -0.014 0.000 1.223 136 N CA 0.373 53.424 53.050 0.002 0.000 0.896 136 N CB 0.384 38.871 38.487 -0.000 0.000 1.064 136 N HN 0.680 nan 8.380 nan 0.000 0.518 137 K N 0.507 120.896 120.400 -0.019 0.000 2.380 137 K HA 0.283 4.603 4.320 -0.000 0.000 0.267 137 K C 0.468 177.031 176.600 -0.061 0.000 0.990 137 K CA 0.162 56.428 56.287 -0.035 0.000 0.946 137 K CB 0.419 32.900 32.500 -0.032 0.000 0.937 137 K HN 0.287 nan 8.250 nan 0.000 0.491 138 G N 1.182 109.939 108.800 -0.072 0.000 2.448 138 G HA2 0.227 4.187 3.960 -0.000 0.000 0.285 138 G HA3 0.227 4.187 3.960 -0.000 0.000 0.285 138 G C 0.651 175.467 174.900 -0.139 0.000 1.176 138 G CA -0.668 44.368 45.100 -0.106 0.000 0.852 138 G HN 0.409 nan 8.290 nan 0.000 0.530 139 L N 0.951 122.046 121.223 -0.212 0.000 2.447 139 L HA -0.061 4.279 4.340 -0.000 0.000 0.225 139 L C 2.821 179.609 176.870 -0.136 0.000 1.148 139 L CA 1.253 55.955 54.840 -0.230 0.000 0.808 139 L CB -0.302 41.559 42.059 -0.330 0.000 0.928 139 L HN 0.774 nan 8.230 nan 0.000 0.448 140 E N -0.851 119.284 120.200 -0.108 0.000 2.418 140 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 140 E C 1.697 178.262 176.600 -0.059 0.000 1.026 140 E CA 1.372 57.727 56.400 -0.075 0.000 0.862 140 E CB -0.583 29.079 29.700 -0.063 0.000 0.799 140 E HN 0.584 nan 8.360 nan 0.000 0.518 141 T N -1.405 113.112 114.554 -0.062 0.000 3.035 141 T HA 0.110 4.460 4.350 -0.000 0.000 0.259 141 T C 1.047 175.724 174.700 -0.039 0.000 1.078 141 T CA 0.006 62.078 62.100 -0.046 0.000 1.132 141 T CB -0.235 68.607 68.868 -0.044 0.000 0.900 141 T HN -0.037 nan 8.240 nan 0.000 0.480 142 V N 3.699 123.587 119.914 -0.043 0.000 2.439 142 V HA 0.252 4.372 4.120 -0.000 0.000 0.271 142 V C 0.499 176.581 176.094 -0.019 0.000 1.040 142 V CA -0.390 61.895 62.300 -0.024 0.000 1.002 142 V CB 0.295 32.110 31.823 -0.013 0.000 1.000 142 V HN 0.495 nan 8.190 nan 0.000 0.477 143 T N 7.660 122.204 114.554 -0.016 0.000 2.910 143 T HA 0.674 5.023 4.350 -0.000 0.000 0.293 143 T C -0.029 174.667 174.700 -0.006 0.000 1.015 143 T CA -0.266 61.823 62.100 -0.017 0.000 1.094 143 T CB 0.966 69.819 68.868 -0.025 0.000 0.968 143 T HN 0.548 nan 8.240 nan 0.000 0.521 144 M N 0.749 120.346 119.600 -0.004 0.000 2.744 144 M HA 0.741 5.221 4.480 -0.000 0.000 0.283 144 M C 0.050 176.346 176.300 -0.008 0.000 1.275 144 M CA -0.889 54.422 55.300 0.019 0.000 0.796 144 M CB 2.481 35.108 32.600 0.045 0.000 1.739 144 M HN 0.951 nan 8.290 nan 0.000 0.454 145 G N 0.242 109.051 108.800 0.015 0.000 2.375 145 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.663 145 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.663 145 G C -0.397 174.148 174.900 -0.591 0.000 1.391 145 G CA -0.330 44.654 45.100 -0.192 0.000 0.949 145 G HN 0.904 nan 8.290 nan 0.000 0.646 146 R N 0.318 119.807 120.500 -1.685 0.000 2.174 146 R HA -0.163 4.176 4.340 -0.000 0.000 0.253 146 R C 2.795 178.797 176.300 -0.497 0.000 1.165 146 R CA 3.088 58.392 56.100 -1.326 0.000 0.984 146 R CB -0.447 29.143 30.300 -1.183 0.000 0.873 146 R HN 1.138 nan 8.270 nan 0.000 0.456 147 A N 1.459 124.053 122.820 -0.377 0.000 1.829 147 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 147 A C 1.885 179.379 177.584 -0.150 0.000 1.207 147 A CA 1.768 53.679 52.037 -0.209 0.000 0.622 147 A CB -0.655 18.250 19.000 -0.160 0.000 0.846 147 A HN 0.511 nan 8.150 nan 0.000 0.447 148 E N -0.324 119.806 120.200 -0.118 0.000 2.204 148 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 148 E C 1.941 178.512 176.600 -0.049 0.000 0.989 148 E CA 1.301 57.659 56.400 -0.070 0.000 0.824 148 E CB -0.493 29.179 29.700 -0.046 0.000 0.756 148 E HN 0.805 nan 8.360 nan 0.000 0.477 149 M N 1.088 120.667 119.600 -0.035 0.000 2.539 149 M HA -0.093 4.386 4.480 -0.000 0.000 0.261 149 M C 1.525 177.806 176.300 -0.031 0.000 1.069 149 M CA 1.237 56.554 55.300 0.029 0.000 1.081 149 M CB 0.023 32.722 32.600 0.166 0.000 1.412 149 M HN -0.143 nan 8.290 nan 0.000 0.482 150 T N 0.335 114.841 114.554 -0.079 0.000 2.866 150 T HA 0.088 4.438 4.350 -0.000 0.000 0.250 150 T C 1.681 176.335 174.700 -0.075 0.000 1.033 150 T CA 0.914 62.957 62.100 -0.094 0.000 1.145 150 T CB -0.059 68.742 68.868 -0.113 0.000 0.866 150 T HN 0.471 nan 8.240 nan 0.000 0.434 151 R N 0.992 121.450 120.500 -0.070 0.000 2.280 151 R HA 0.198 4.537 4.340 -0.000 0.000 0.207 151 R C 2.383 178.647 176.300 -0.060 0.000 1.043 151 R CA 0.667 56.731 56.100 -0.060 0.000 1.006 151 R CB -0.172 30.094 30.300 -0.056 0.000 0.885 151 R HN 0.301 nan 8.270 nan 0.000 0.467 152 A N 0.600 123.385 122.820 -0.059 0.000 1.850 152 A HA -0.041 4.279 4.320 -0.000 0.000 0.212 152 A C 2.233 179.758 177.584 -0.097 0.000 1.208 152 A CA 0.709 52.706 52.037 -0.067 0.000 0.609 152 A CB -0.520 18.456 19.000 -0.040 0.000 0.860 152 A HN 0.043 nan 8.150 nan 0.000 0.448 153 V N 1.234 121.098 119.914 -0.084 0.000 2.214 153 V HA -0.392 3.728 4.120 -0.000 0.000 0.247 153 V C 2.199 178.244 176.094 -0.083 0.000 1.051 153 V CA 2.497 64.742 62.300 -0.091 0.000 1.003 153 V CB -1.489 30.293 31.823 -0.069 0.000 0.635 153 V HN 0.678 nan 8.190 nan 0.000 0.447 154 N N 0.070 118.731 118.700 -0.064 0.000 2.023 154 N HA -0.317 4.423 4.740 -0.000 0.000 0.200 154 N C 1.657 177.139 175.510 -0.047 0.000 1.048 154 N CA 1.973 54.994 53.050 -0.049 0.000 0.872 154 N CB -0.417 38.042 38.487 -0.048 0.000 1.070 154 N HN 0.508 nan 8.380 nan 0.000 0.441 155 D N 0.364 120.730 120.400 -0.057 0.000 2.220 155 D HA -0.136 4.503 4.640 -0.000 0.000 0.198 155 D C 1.804 178.063 176.300 -0.068 0.000 1.001 155 D CA 0.883 54.849 54.000 -0.057 0.000 0.875 155 D CB -0.048 40.715 40.800 -0.062 0.000 0.921 155 D HN 0.241 nan 8.370 nan 0.000 0.454 156 L N -0.692 120.466 121.223 -0.108 0.000 2.270 156 L HA 0.073 4.412 4.340 -0.000 0.000 0.210 156 L C 2.378 179.258 176.870 0.017 0.000 1.104 156 L CA 0.661 55.403 54.840 -0.165 0.000 0.804 156 L CB -0.227 41.565 42.059 -0.445 0.000 0.937 156 L HN 0.024 nan 8.230 nan 0.000 0.450 157 A N 0.605 123.444 122.820 0.030 0.000 1.930 157 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 157 A C 2.395 180.038 177.584 0.097 0.000 1.175 157 A CA 1.880 53.977 52.037 0.100 0.000 0.627 157 A CB -0.587 18.438 19.000 0.040 0.000 0.815 157 A HN 0.323 nan 8.150 nan 0.000 0.443 158 K N 0.414 120.843 120.400 0.048 0.000 2.569 158 K HA 0.125 4.445 4.320 -0.000 0.000 0.193 158 K C 0.684 177.314 176.600 0.049 0.000 1.026 158 K CA 0.932 57.243 56.287 0.040 0.000 1.093 158 K CB -0.809 31.698 32.500 0.012 0.000 0.849 158 K HN 0.640 nan 8.250 nan 0.000 0.509 159 K N 0.779 121.224 120.400 0.076 0.000 2.349 159 K HA 0.372 4.692 4.320 -0.000 0.000 0.289 159 K C 0.791 177.478 176.600 0.145 0.000 1.064 159 K CA 0.805 57.098 56.287 0.010 0.000 0.947 159 K CB 1.019 33.473 32.500 -0.076 0.000 1.007 159 K HN 0.130 nan 8.250 nan 0.000 0.478 160 K N 2.056 122.523 120.400 0.111 0.000 2.562 160 K HA 0.166 4.486 4.320 -0.000 0.000 0.218 160 K C 0.502 177.300 176.600 0.330 0.000 1.374 160 K CA 0.618 57.080 56.287 0.291 0.000 0.996 160 K CB 0.044 32.642 32.500 0.163 0.000 1.127 160 K HN 0.654 nan 8.250 nan 0.000 0.603 161 K N 0.086 120.557 120.400 0.119 0.000 2.123 161 K HA 0.873 5.193 4.320 -0.000 0.000 0.259 161 K C 0.859 177.533 176.600 0.124 0.000 0.960 161 K CA 0.008 56.377 56.287 0.136 0.000 0.872 161 K CB 0.068 nan 32.500 nan 0.000 1.079 161 K HN 1.085 nan 8.250 nan 0.000 0.440 191 Q N -0.901 118.922 119.800 0.040 0.000 2.507 191 Q HA 0.629 4.969 4.340 -0.000 0.000 0.248 191 Q C -0.927 175.069 176.000 -0.007 0.000 0.941 191 Q CA 0.075 55.886 55.803 0.014 0.000 1.003 191 Q CB 1.152 29.893 28.738 0.005 0.000 1.517 191 Q HN 0.943 nan 8.270 nan 0.000 0.443 192 A N 2.360 125.153 122.820 -0.045 0.000 2.690 192 A HA 0.423 4.743 4.320 -0.000 0.000 0.342 192 A C -0.319 177.206 177.584 -0.099 0.000 1.410 192 A CA -0.453 51.523 52.037 -0.102 0.000 0.958 192 A CB 0.219 19.051 19.000 -0.281 0.000 1.153 192 A HN 0.741 nan 8.150 nan 0.000 0.497 193 D N 1.339 121.702 120.400 -0.062 0.000 2.339 193 D HA -0.042 4.598 4.640 -0.000 0.000 0.217 193 D C 1.982 178.253 176.300 -0.050 0.000 1.050 193 D CA 1.473 55.440 54.000 -0.056 0.000 0.856 193 D CB 0.379 41.153 40.800 -0.043 0.000 0.922 193 D HN 0.577 nan 8.370 nan 0.000 0.518 194 T N -2.393 112.139 114.554 -0.037 0.000 3.088 194 T HA 0.034 4.384 4.350 -0.000 0.000 0.259 194 T C 1.629 176.367 174.700 0.062 0.000 1.122 194 T CA 0.585 62.692 62.100 0.012 0.000 1.095 194 T CB 0.113 69.022 68.868 0.069 0.000 0.930 194 T HN -0.032 nan 8.240 nan 0.000 0.508 195 K N 0.922 121.276 120.400 -0.077 0.000 2.137 195 K HA 0.059 4.379 4.320 -0.000 0.000 0.202 195 K C 2.693 179.278 176.600 -0.024 0.000 1.052 195 K CA 1.141 57.351 56.287 -0.128 0.000 0.961 195 K CB -0.181 32.102 32.500 -0.362 0.000 0.741 195 K HN 0.409 nan 8.250 nan 0.000 0.452 196 S N 1.022 116.699 115.700 -0.039 0.000 2.406 196 S HA -0.070 4.399 4.470 -0.000 0.000 0.228 196 S C 1.838 176.438 174.600 -0.000 0.000 1.020 196 S CA 1.051 59.240 58.200 -0.017 0.000 0.965 196 S CB 0.091 63.273 63.200 -0.031 0.000 0.798 196 S HN 0.060 nan 8.310 nan 0.000 0.488 197 K N 1.105 121.499 120.400 -0.011 0.000 2.116 197 K HA 0.223 4.543 4.320 -0.000 0.000 0.203 197 K C 2.119 178.718 176.600 -0.001 0.000 1.052 197 K CA 0.730 57.003 56.287 -0.024 0.000 0.952 197 K CB -0.773 31.687 32.500 -0.067 0.000 0.729 197 K HN 0.420 nan 8.250 nan 0.000 0.446 198 L N 0.362 121.609 121.223 0.041 0.000 2.093 198 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 198 L C 2.434 179.393 176.870 0.148 0.000 1.085 198 L CA 0.633 55.545 54.840 0.120 0.000 0.755 198 L CB -0.472 41.771 42.059 0.308 0.000 0.904 198 L HN -0.090 nan 8.230 nan 0.000 0.435 199 V N 0.049 120.041 119.914 0.131 0.000 2.427 199 V HA -0.285 3.834 4.120 -0.000 0.000 0.248 199 V C 2.502 178.677 176.094 0.135 0.000 1.051 199 V CA 1.780 64.168 62.300 0.147 0.000 1.048 199 V CB -0.200 31.714 31.823 0.151 0.000 0.666 199 V HN 0.419 nan 8.190 nan 0.000 0.456 200 K N -0.409 120.046 120.400 0.092 0.000 2.032 200 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 200 K C 2.009 178.680 176.600 0.118 0.000 1.048 200 K CA 1.812 58.151 56.287 0.086 0.000 0.927 200 K CB -0.338 32.194 32.500 0.054 0.000 0.712 200 K HN 0.393 nan 8.250 nan 0.000 0.441 201 L N 0.518 121.808 121.223 0.113 0.000 2.093 201 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 201 L C 2.304 179.264 176.870 0.150 0.000 1.085 201 L CA 0.650 55.574 54.840 0.140 0.000 0.755 201 L CB -0.356 41.765 42.059 0.103 0.000 0.904 201 L HN 0.003 nan 8.230 nan 0.000 0.435 202 V N -0.673 119.319 119.914 0.130 0.000 2.343 202 V HA -0.241 3.878 4.120 -0.000 0.000 0.247 202 V C 2.302 178.476 176.094 0.134 0.000 1.051 202 V CA 1.595 63.951 62.300 0.094 0.000 1.036 202 V CB -0.147 31.694 31.823 0.031 0.000 0.654 202 V HN 0.225 nan 8.190 nan 0.000 0.451 203 V N -1.210 118.809 119.914 0.174 0.000 2.535 203 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 203 V C 2.223 178.418 176.094 0.167 0.000 1.045 203 V CA 1.683 64.082 62.300 0.165 0.000 1.058 203 V CB -0.434 31.459 31.823 0.117 0.000 0.689 203 V HN 0.418 nan 8.190 nan 0.000 0.461 204 M N -0.652 119.065 119.600 0.194 0.000 2.200 204 M HA -0.095 4.385 4.480 -0.000 0.000 0.265 204 M C 1.934 178.455 176.300 0.369 0.000 1.066 204 M CA 1.531 57.002 55.300 0.284 0.000 1.127 204 M CB -0.118 32.675 32.600 0.321 0.000 1.379 204 M HN 0.260 nan 8.290 nan 0.000 0.420 205 V N -1.086 118.990 119.914 0.269 0.000 2.465 205 V HA -0.151 3.969 4.120 -0.000 0.000 0.230 205 V C 2.245 178.395 176.094 0.093 0.000 1.084 205 V CA 0.997 63.426 62.300 0.215 0.000 1.092 205 V CB -0.674 31.289 31.823 0.234 0.000 0.730 205 V HN 0.481 nan 8.190 nan 0.000 0.491 206 C N 0.622 119.955 119.300 0.055 0.000 2.376 206 C HA -0.167 4.293 4.460 -0.000 0.000 0.275 206 C C 2.742 177.711 174.990 -0.035 0.000 1.200 206 C CA 1.004 60.002 59.018 -0.034 0.000 1.756 206 C CB -1.135 26.561 27.740 -0.073 0.000 2.050 206 C HN 0.607 nan 8.230 nan 0.000 0.460 207 E N 0.528 120.770 120.200 0.070 0.000 2.274 207 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 207 E C 2.299 179.044 176.600 0.242 0.000 0.996 207 E CA 1.268 57.782 56.400 0.189 0.000 0.840 207 E CB -0.683 29.132 29.700 0.191 0.000 0.772 207 E HN 0.767 nan 8.360 nan 0.000 0.491 208 G N 1.251 110.159 108.800 0.181 0.000 2.404 208 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 208 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 208 G C 1.730 176.681 174.900 0.085 0.000 1.174 208 G CA 0.288 45.515 45.100 0.212 0.000 0.780 208 G HN 0.173 nan 8.290 nan 0.000 0.537 209 L N -0.139 121.070 121.223 -0.024 0.000 2.042 209 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 209 L C 3.199 180.021 176.870 -0.079 0.000 1.076 209 L CA 1.144 55.924 54.840 -0.100 0.000 0.749 209 L CB -0.374 41.596 42.059 -0.148 0.000 0.893 209 L HN 0.167 nan 8.230 nan 0.000 0.432 210 R N -0.393 120.032 120.500 -0.124 0.000 2.075 210 R HA -0.068 4.272 4.340 -0.000 0.000 0.230 210 R C 0.115 176.305 176.300 -0.183 0.000 1.140 210 R CA 1.065 56.998 56.100 -0.278 0.000 0.928 210 R CB -0.360 29.487 30.300 -0.756 0.000 0.834 210 R HN 0.053 nan 8.270 nan 0.000 0.429 211 F N 1.506 121.489 119.950 0.055 0.000 2.405 211 F HA 0.227 4.754 4.527 -0.000 0.000 0.355 211 F C 1.150 177.001 175.800 0.084 0.000 1.121 211 F CA -0.743 57.319 58.000 0.102 0.000 1.112 211 F CB 0.832 39.895 39.000 0.105 0.000 1.126 211 F HN -0.062 nan 8.300 nan 0.000 0.481 212 N N 0.724 119.566 118.700 0.238 0.000 2.364 212 N HA -0.155 4.585 4.740 -0.000 0.000 0.183 212 N C 2.022 177.639 175.510 0.178 0.000 1.022 212 N CA 1.209 54.360 53.050 0.169 0.000 0.883 212 N CB -0.061 38.502 38.487 0.125 0.000 0.965 212 N HN 0.629 nan 8.380 nan 0.000 0.438 213 T N 0.164 114.856 114.554 0.230 0.000 2.867 213 T HA -0.004 4.345 4.350 -0.000 0.000 0.268 213 T C 1.911 176.682 174.700 0.119 0.000 1.057 213 T CA 0.717 62.914 62.100 0.161 0.000 1.136 213 T CB 0.116 69.076 68.868 0.153 0.000 0.874 213 T HN -0.078 nan 8.240 nan 0.000 0.466 214 V N 1.584 121.602 119.914 0.172 0.000 2.426 214 V HA -0.021 4.098 4.120 -0.000 0.000 0.242 214 V C 2.834 179.022 176.094 0.156 0.000 1.036 214 V CA 1.647 64.018 62.300 0.118 0.000 1.044 214 V CB -0.594 31.312 31.823 0.139 0.000 0.688 214 V HN 0.648 nan 8.190 nan 0.000 0.462 215 S N 0.733 116.569 115.700 0.226 0.000 2.399 215 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 215 S C 2.057 176.811 174.600 0.256 0.000 1.022 215 S CA 0.900 59.301 58.200 0.335 0.000 0.983 215 S CB -0.334 63.000 63.200 0.223 0.000 0.803 215 S HN 0.430 nan 8.310 nan 0.000 0.480 216 R N 1.337 121.929 120.500 0.152 0.000 2.075 216 R HA 0.132 4.472 4.340 -0.000 0.000 0.226 216 R C 2.489 178.831 176.300 0.069 0.000 1.114 216 R CA 1.558 57.723 56.100 0.108 0.000 0.972 216 R CB -1.998 28.354 30.300 0.088 0.000 0.869 216 R HN 0.518 nan 8.270 nan 0.000 0.437 217 T N 1.486 116.070 114.554 0.050 0.000 2.708 217 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 217 T C 2.092 176.785 174.700 -0.012 0.000 1.037 217 T CA 1.493 63.604 62.100 0.019 0.000 1.146 217 T CB -0.295 68.578 68.868 0.007 0.000 0.865 217 T HN -0.077 nan 8.240 nan 0.000 0.435 218 V N 1.749 121.620 119.914 -0.072 0.000 2.214 218 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 218 V C 2.391 178.363 176.094 -0.204 0.000 1.047 218 V CA 2.285 64.456 62.300 -0.215 0.000 0.998 218 V CB -0.788 30.696 31.823 -0.565 0.000 0.633 218 V HN 0.504 nan 8.190 nan 0.000 0.446 219 D N 0.167 120.412 120.400 -0.258 0.000 2.157 219 D HA -0.246 4.394 4.640 -0.000 0.000 0.191 219 D C 1.929 178.289 176.300 0.100 0.000 1.004 219 D CA 1.837 55.840 54.000 0.004 0.000 0.854 219 D CB -0.228 40.710 40.800 0.229 0.000 0.936 219 D HN 0.425 nan 8.370 nan 0.000 0.446 220 A N -0.880 121.983 122.820 0.072 0.000 2.172 220 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 220 A C 1.926 179.555 177.584 0.074 0.000 1.154 220 A CA 1.498 53.579 52.037 0.074 0.000 0.701 220 A CB -0.297 18.736 19.000 0.054 0.000 0.789 220 A HN 0.370 nan 8.150 nan 0.000 0.465 221 G N -2.976 105.872 108.800 0.079 0.000 3.979 221 G HA2 0.288 4.247 3.960 -0.000 0.000 0.287 221 G HA3 0.288 4.247 3.960 -0.000 0.000 0.287 221 G C 0.666 175.627 174.900 0.101 0.000 1.011 221 G CA 0.113 45.253 45.100 0.067 0.000 0.818 221 G HN 0.319 nan 8.290 nan 0.000 0.470 222 F N 1.753 121.682 119.950 -0.035 0.000 2.095 222 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 222 F C 1.132 176.939 175.800 0.011 0.000 1.104 222 F CA 0.882 58.866 58.000 -0.026 0.000 1.232 222 F CB 0.393 39.410 39.000 0.029 0.000 0.987 222 F HN 0.083 nan 8.300 nan 0.000 0.475 223 N N 1.075 119.792 118.700 0.029 0.000 3.229 223 N HA 0.225 4.965 4.740 -0.000 0.000 0.275 223 N C -0.121 175.360 175.510 -0.049 0.000 1.225 223 N CA 0.473 53.480 53.050 -0.071 0.000 1.119 223 N CB 0.710 39.207 38.487 0.016 0.000 1.392 223 N HN 0.296 nan 8.380 nan 0.000 0.520 224 S N 0.295 115.948 115.700 -0.078 0.000 3.206 224 S HA 0.738 5.208 4.470 -0.000 0.000 0.261 224 S C 0.358 174.922 174.600 -0.059 0.000 1.020 224 S CA -0.263 57.909 58.200 -0.047 0.000 1.078 224 S CB 0.363 63.543 63.200 -0.034 0.000 1.301 224 S HN 0.411 nan 8.310 nan 0.000 0.677 229 T N 3.585 118.127 114.554 -0.020 0.000 2.865 229 T HA 0.771 5.121 4.350 -0.000 0.000 0.294 229 T C -0.758 173.922 174.700 -0.033 0.000 1.119 229 T CA -0.881 61.203 62.100 -0.028 0.000 1.007 229 T CB 1.709 70.558 68.868 -0.031 0.000 1.225 229 T HN 0.804 nan 8.240 nan 0.000 0.515 230 L N 2.132 123.327 121.223 -0.048 0.000 2.357 230 L HA 0.543 4.882 4.340 -0.000 0.000 0.273 230 L C 1.295 178.132 176.870 -0.055 0.000 1.080 230 L CA -1.078 53.727 54.840 -0.058 0.000 0.803 230 L CB 1.338 43.343 42.059 -0.090 0.000 1.174 230 L HN 1.023 nan 8.230 nan 0.000 0.443 231 T N -1.370 113.155 114.554 -0.047 0.000 2.898 231 T HA 0.171 4.521 4.350 -0.000 0.000 0.301 231 T C 1.310 175.979 174.700 -0.051 0.000 1.049 231 T CA -0.821 61.255 62.100 -0.039 0.000 1.095 231 T CB 1.353 70.205 68.868 -0.026 0.000 0.976 231 T HN 0.283 nan 8.240 nan 0.000 0.539 232 V N 2.729 122.617 119.914 -0.043 0.000 2.282 232 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 232 V C 3.031 179.096 176.094 -0.048 0.000 1.057 232 V CA 2.667 64.938 62.300 -0.048 0.000 1.032 232 V CB -1.577 30.225 31.823 -0.035 0.000 0.645 232 V HN 1.117 nan 8.190 nan 0.000 0.447 233 T N -0.679 113.855 114.554 -0.033 0.000 2.665 233 T HA -0.322 4.028 4.350 -0.000 0.000 0.268 233 T C 1.920 176.594 174.700 -0.043 0.000 1.035 233 T CA 2.068 64.153 62.100 -0.025 0.000 1.151 233 T CB -0.303 68.559 68.868 -0.009 0.000 0.862 233 T HN 0.576 nan 8.240 nan 0.000 0.438 234 Q N 0.153 119.917 119.800 -0.060 0.000 2.002 234 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 234 Q C 2.755 178.661 176.000 -0.157 0.000 0.988 234 Q CA 1.499 57.239 55.803 -0.104 0.000 0.843 234 Q CB -0.756 27.922 28.738 -0.100 0.000 0.908 234 Q HN 0.610 nan 8.270 nan 0.000 0.420 235 G N 1.650 110.364 108.800 -0.142 0.000 2.681 235 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.220 235 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.220 235 G C 1.265 176.071 174.900 -0.155 0.000 1.210 235 G CA 1.525 46.522 45.100 -0.171 0.000 0.783 235 G HN 0.261 nan 8.290 nan 0.000 0.609 236 K N 0.066 120.409 120.400 -0.096 0.000 2.032 236 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 236 K C 2.817 179.400 176.600 -0.028 0.000 1.048 236 K CA 1.619 57.876 56.287 -0.051 0.000 0.927 236 K CB -0.290 32.196 32.500 -0.023 0.000 0.712 236 K HN 0.452 nan 8.250 nan 0.000 0.441 237 Q N 0.444 120.218 119.800 -0.043 0.000 2.062 237 Q HA -0.202 4.138 4.340 -0.000 0.000 0.209 237 Q C 2.227 178.203 176.000 -0.039 0.000 0.996 237 Q CA 1.911 57.712 55.803 -0.002 0.000 0.859 237 Q CB -0.404 28.320 28.738 -0.024 0.000 0.920 237 Q HN 0.125 nan 8.270 nan 0.000 0.415 238 V N 1.164 120.875 119.914 -0.338 0.000 2.380 238 V HA -0.293 3.826 4.120 -0.000 0.000 0.251 238 V C 1.883 178.029 176.094 0.087 0.000 1.063 238 V CA 1.981 63.970 62.300 -0.518 0.000 1.055 238 V CB -0.515 31.012 31.823 -0.495 0.000 0.657 238 V HN 0.423 nan 8.190 nan 0.000 0.455 239 Q N -0.813 119.027 119.800 0.067 0.000 2.444 239 Q HA -0.006 4.334 4.340 -0.000 0.000 0.206 239 Q C 1.185 177.324 176.000 0.231 0.000 0.948 239 Q CA 0.326 56.239 55.803 0.184 0.000 0.946 239 Q CB 0.153 28.934 28.738 0.073 0.000 1.027 239 Q HN 0.404 nan 8.270 nan 0.000 0.513 240 K N -1.072 119.486 120.400 0.264 0.000 2.438 240 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 240 K C 0.551 177.349 176.600 0.329 0.000 1.033 240 K CA -0.269 56.160 56.287 0.237 0.000 1.089 240 K CB 0.097 32.691 32.500 0.156 0.000 0.857 240 K HN 0.248 nan 8.250 nan 0.000 0.522 241 W N 2.835 124.327 121.300 0.320 0.000 2.275 241 W HA -0.325 4.335 4.660 0.000 0.000 0.321 241 W C 1.476 178.051 176.519 0.093 0.000 1.269 241 W CA 2.614 60.121 57.345 0.271 0.000 1.274 241 W CB -0.226 29.400 29.460 0.276 0.000 1.141 241 W HN 0.264 nan 8.180 nan 0.000 0.493 242 D N -1.092 119.334 120.400 0.044 0.000 2.117 242 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 242 D C 2.544 178.729 176.300 -0.192 0.000 0.982 242 D CA 2.950 56.824 54.000 -0.210 0.000 0.828 242 D CB -0.346 40.420 40.800 -0.058 0.000 0.967 242 D HN 0.093 nan 8.370 nan 0.000 0.464 243 R N 0.784 121.240 120.500 -0.074 0.000 2.070 243 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 243 R C 2.564 178.795 176.300 -0.114 0.000 1.138 243 R CA 1.707 57.755 56.100 -0.086 0.000 0.936 243 R CB -1.855 28.426 30.300 -0.031 0.000 0.839 243 R HN 0.394 nan 8.270 nan 0.000 0.429 244 I N 1.105 121.642 120.570 -0.054 0.000 2.236 244 I HA -0.300 3.870 4.170 -0.000 0.000 0.249 244 I C 2.532 178.591 176.117 -0.096 0.000 1.102 244 I CA 1.931 63.214 61.300 -0.028 0.000 1.365 244 I CB -0.298 37.758 38.000 0.093 0.000 1.051 244 I HN 0.320 nan 8.210 nan 0.000 0.420 245 S N 0.459 116.023 115.700 -0.226 0.000 2.383 245 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 245 S C 1.881 176.415 174.600 -0.111 0.000 1.026 245 S CA 1.056 59.116 58.200 -0.234 0.000 0.981 245 S CB -0.093 62.801 63.200 -0.510 0.000 0.818 245 S HN 0.421 nan 8.310 nan 0.000 0.472 246 K N 1.420 121.702 120.400 -0.198 0.000 2.211 246 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 246 K C 2.213 178.712 176.600 -0.168 0.000 1.050 246 K CA 1.017 57.189 56.287 -0.192 0.000 0.945 246 K CB -0.219 32.152 32.500 -0.216 0.000 0.732 246 K HN 0.332 nan 8.250 nan 0.000 0.451 247 A N 1.638 124.322 122.820 -0.227 0.000 1.968 247 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 247 A C 2.378 179.822 177.584 -0.235 0.000 1.169 247 A CA 1.423 53.182 52.037 -0.463 0.000 0.638 247 A CB -0.427 18.236 19.000 -0.562 0.000 0.812 247 A HN 0.289 nan 8.150 nan 0.000 0.446 248 A N -0.653 122.188 122.820 0.035 0.000 1.858 248 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 248 A C 1.875 179.529 177.584 0.117 0.000 1.190 248 A CA 1.609 53.737 52.037 0.152 0.000 0.617 248 A CB -0.835 18.235 19.000 0.117 0.000 0.827 248 A HN 0.443 nan 8.150 nan 0.000 0.443 249 F N -0.065 119.836 119.950 -0.081 0.000 2.293 249 F HA -0.050 4.476 4.527 -0.001 0.000 0.300 249 F C 2.281 178.028 175.800 -0.089 0.000 1.086 249 F CA 1.466 59.428 58.000 -0.063 0.000 1.375 249 F CB -0.235 38.714 39.000 -0.086 0.000 1.045 249 F HN 0.455 nan 8.300 nan 0.000 0.516 250 E N -1.081 119.119 120.200 -0.000 0.000 2.216 250 E HA -0.169 4.180 4.350 -0.000 0.000 0.192 250 E C 1.467 177.994 176.600 -0.121 0.000 0.988 250 E CA 0.699 56.993 56.400 -0.177 0.000 0.834 250 E CB -0.141 29.343 29.700 -0.361 0.000 0.772 250 E HN 0.335 nan 8.360 nan 0.000 0.479 251 W N -0.109 121.149 121.300 -0.070 0.000 3.405 251 W HA 0.355 5.015 4.660 -0.000 0.000 0.300 251 W C 0.857 177.332 176.519 -0.073 0.000 1.286 251 W CA 0.304 57.605 57.345 -0.074 0.000 1.762 251 W CB 0.368 29.758 29.460 -0.116 0.000 1.087 251 W HN 0.161 nan 8.180 nan 0.000 0.703 252 A N -0.802 122.096 122.820 0.129 0.000 2.431 252 A HA 0.153 4.473 4.320 -0.000 0.000 0.239 252 A C 1.040 178.669 177.584 0.075 0.000 1.230 252 A CA 0.434 52.510 52.037 0.065 0.000 0.928 252 A CB 0.177 19.169 19.000 -0.012 0.000 1.006 252 A HN -0.059 nan 8.150 nan 0.000 0.520 253 D N -1.626 118.829 120.400 0.091 0.000 2.448 253 D HA 0.140 4.779 4.640 -0.000 0.000 0.256 253 D C -0.417 176.123 176.300 0.401 0.000 1.108 253 D CA 0.502 54.575 54.000 0.121 0.000 0.848 253 D CB 0.233 41.020 40.800 -0.021 0.000 1.281 253 D HN 0.349 nan 8.370 nan 0.000 0.509 254 H N -0.609 118.523 119.070 0.105 0.000 2.825 254 H HA 0.280 4.835 4.556 -0.000 0.000 0.226 254 H C -1.967 173.492 175.328 0.219 0.000 1.414 254 H CA -2.108 54.013 56.048 0.123 0.000 1.198 254 H CB 0.784 30.608 29.762 0.102 0.000 2.013 254 H HN -0.110 nan 8.280 nan 0.000 0.530 255 P HA -0.236 nan 4.420 nan 0.000 0.220 255 P C 1.256 178.606 177.300 0.083 0.000 1.149 255 P CA 2.197 65.386 63.100 0.149 0.000 0.829 255 P CB 0.273 32.010 31.700 0.062 0.000 0.772 256 T N -3.487 111.164 114.554 0.162 0.000 2.976 256 T HA 0.288 4.638 4.350 -0.000 0.000 0.257 256 T C 1.146 175.990 174.700 0.239 0.000 1.051 256 T CA 0.348 62.515 62.100 0.111 0.000 1.141 256 T CB -0.861 68.049 68.868 0.071 0.000 0.881 256 T HN 0.127 nan 8.240 nan 0.000 0.461 257 A N 1.724 124.775 122.820 0.386 0.000 2.677 257 A HA 0.269 4.589 4.320 -0.000 0.000 0.238 257 A C 0.435 178.225 177.584 0.342 0.000 1.157 257 A CA 0.018 52.253 52.037 0.331 0.000 0.879 257 A CB -0.232 18.948 19.000 0.299 0.000 1.054 257 A HN 0.489 nan 8.150 nan 0.000 0.521 258 V N 1.469 121.506 119.914 0.205 0.000 2.240 258 V HA 0.258 4.378 4.120 -0.000 0.000 0.265 258 V C -0.016 176.147 176.094 0.114 0.000 1.073 258 V CA -0.006 62.395 62.300 0.169 0.000 0.857 258 V CB -0.182 31.701 31.823 0.100 0.000 1.114 258 V HN 0.555 nan 8.190 nan 0.000 0.469 259 I N 7.542 128.183 120.570 0.118 0.000 2.293 259 I HA 0.169 4.339 4.170 -0.000 0.000 0.299 259 I C -0.544 175.578 176.117 0.008 0.000 1.153 259 I CA -1.523 59.745 61.300 -0.053 0.000 1.302 259 I CB 1.307 39.103 38.000 -0.341 0.000 1.460 259 I HN 0.386 nan 8.210 nan 0.000 0.552 260 P HA -0.202 nan 4.420 nan 0.000 0.218 260 P C 0.628 177.935 177.300 0.011 0.000 1.146 260 P CA 1.360 64.473 63.100 0.021 0.000 0.813 260 P CB 0.257 31.964 31.700 0.012 0.000 0.778 261 D N -0.411 119.978 120.400 -0.018 0.000 2.104 261 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 261 D C 2.069 178.374 176.300 0.009 0.000 0.994 261 D CA 1.265 55.253 54.000 -0.020 0.000 0.830 261 D CB -0.610 40.156 40.800 -0.058 0.000 0.959 261 D HN 0.136 nan 8.370 nan 0.000 0.452 262 M N 0.462 120.074 119.600 0.019 0.000 2.193 262 M HA -0.027 4.453 4.480 -0.000 0.000 0.265 262 M C 2.048 178.414 176.300 0.111 0.000 1.071 262 M CA 0.981 56.337 55.300 0.093 0.000 1.140 262 M CB -0.935 31.776 32.600 0.186 0.000 1.369 262 M HN 0.011 nan 8.290 nan 0.000 0.423 263 Q N 0.735 120.597 119.800 0.103 0.000 2.096 263 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 263 Q C 1.946 177.983 176.000 0.061 0.000 0.993 263 Q CA 1.291 57.147 55.803 0.087 0.000 0.862 263 Q CB -0.610 28.171 28.738 0.072 0.000 0.915 263 Q HN 0.415 nan 8.270 nan 0.000 0.416 264 K N 0.590 121.019 120.400 0.047 0.000 2.280 264 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 264 K C 2.051 178.673 176.600 0.037 0.000 1.047 264 K CA 0.631 56.939 56.287 0.035 0.000 0.942 264 K CB -0.079 32.435 32.500 0.024 0.000 0.739 264 K HN 0.274 nan 8.250 nan 0.000 0.457 265 L N -0.983 120.270 121.223 0.050 0.000 2.567 265 L HA 0.119 4.459 4.340 -0.000 0.000 0.225 265 L C 1.088 177.991 176.870 0.055 0.000 1.119 265 L CA 0.460 55.331 54.840 0.051 0.000 0.871 265 L CB 0.171 42.270 42.059 0.067 0.000 1.036 265 L HN 0.328 nan 8.230 nan 0.000 0.459 266 G N 0.769 109.604 108.800 0.060 0.000 2.163 266 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.213 266 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.213 266 G C 0.137 175.079 174.900 0.069 0.000 0.991 266 G CA -0.468 44.665 45.100 0.055 0.000 0.653 266 G HN 0.226 nan 8.290 nan 0.000 0.518 267 I N 1.151 121.781 120.570 0.099 0.000 2.313 267 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 267 I C 1.469 177.668 176.117 0.138 0.000 1.091 267 I CA -0.918 60.455 61.300 0.123 0.000 1.216 267 I CB 1.139 39.249 38.000 0.183 0.000 1.434 267 I HN -0.114 nan 8.210 nan 0.000 0.487 268 K N 3.528 123.967 120.400 0.065 0.000 1.977 268 K HA -0.170 4.149 4.320 -0.000 0.000 0.218 268 K C 0.257 176.864 176.600 0.012 0.000 1.051 268 K CA 1.845 58.157 56.287 0.042 0.000 0.953 268 K CB -0.109 32.386 32.500 -0.008 0.000 0.727 268 K HN 0.807 nan 8.250 nan 0.000 0.445 269 D N -2.396 117.875 120.400 -0.217 0.000 2.727 269 D HA 0.160 4.800 4.640 -0.000 0.000 0.264 269 D C 0.313 175.834 176.300 -1.297 0.000 1.101 269 D CA -0.786 52.794 54.000 -0.700 0.000 1.122 269 D CB 0.385 40.876 40.800 -0.515 0.000 1.390 269 D HN -0.035 nan 8.370 nan 0.000 0.606 270 K N -0.199 118.999 120.400 -2.005 0.000 2.211 270 K HA -0.189 4.131 4.320 -0.000 0.000 0.204 270 K C 1.311 177.435 176.600 -0.793 0.000 1.047 270 K CA 1.372 56.785 56.287 -1.456 0.000 0.935 270 K CB -0.434 31.384 32.500 -1.137 0.000 0.728 270 K HN 0.227 nan 8.250 nan 0.000 0.452 271 N N 1.416 119.750 118.700 -0.611 0.000 2.006 271 N HA -0.214 4.525 4.740 -0.000 0.000 0.196 271 N C 1.674 177.103 175.510 -0.136 0.000 1.057 271 N CA 1.822 54.713 53.050 -0.264 0.000 0.853 271 N CB -0.266 38.132 38.487 -0.149 0.000 1.051 271 N HN 0.506 nan 8.380 nan 0.000 0.423 272 E N -0.859 119.259 120.200 -0.137 0.000 2.455 272 E HA -0.126 4.224 4.350 -0.000 0.000 0.202 272 E C 1.107 177.715 176.600 0.012 0.000 1.045 272 E CA 0.862 57.239 56.400 -0.039 0.000 0.872 272 E CB -0.046 29.636 29.700 -0.030 0.000 0.792 272 E HN 0.475 nan 8.360 nan 0.000 0.542 273 A N 0.106 122.913 122.820 -0.021 0.000 2.063 273 A HA 0.327 4.647 4.320 -0.000 0.000 0.211 273 A C 2.198 179.835 177.584 0.088 0.000 1.177 273 A CA 0.630 52.720 52.037 0.089 0.000 0.759 273 A CB -0.079 19.036 19.000 0.192 0.000 0.857 273 A HN 0.321 nan 8.150 nan 0.000 0.468 274 A N 0.989 123.833 122.820 0.040 0.000 2.067 274 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 274 A C 2.072 179.758 177.584 0.170 0.000 1.158 274 A CA 1.576 53.707 52.037 0.157 0.000 0.661 274 A CB -0.378 18.860 19.000 0.397 0.000 0.801 274 A HN 0.668 nan 8.150 nan 0.000 0.452 275 R N -1.189 119.390 120.500 0.132 0.000 2.265 275 R HA 0.394 4.734 4.340 -0.000 0.000 0.194 275 R C 1.417 177.797 176.300 0.132 0.000 0.931 275 R CA 0.665 56.837 56.100 0.119 0.000 1.032 275 R CB -0.334 30.023 30.300 0.095 0.000 0.980 275 R HN 0.404 nan 8.270 nan 0.000 0.497 276 I N 1.273 121.938 120.570 0.158 0.000 2.494 276 I HA 0.025 4.194 4.170 -0.000 0.000 0.250 276 I C 0.365 176.658 176.117 0.294 0.000 1.112 276 I CA 0.189 61.625 61.300 0.226 0.000 1.438 276 I CB 0.616 38.765 38.000 0.248 0.000 1.111 276 I HN 0.038 nan 8.210 nan 0.000 0.431 277 V N -1.088 118.949 119.914 0.206 0.000 2.427 277 V HA 0.630 4.750 4.120 -0.000 0.000 0.286 277 V C 0.764 176.898 176.094 0.067 0.000 1.034 277 V CA -0.469 61.876 62.300 0.075 0.000 0.893 277 V CB 1.116 32.938 31.823 -0.002 0.000 0.982 277 V HN 0.139 nan 8.190 nan 0.000 0.452 278 A N 5.166 128.009 122.820 0.037 0.000 1.855 278 A HA 0.402 4.722 4.320 -0.000 0.000 0.213 278 A C 0.899 178.512 177.584 0.050 0.000 1.195 278 A CA 0.879 52.944 52.037 0.046 0.000 0.610 278 A CB -0.327 18.690 19.000 0.028 0.000 0.837 278 A HN 0.804 nan 8.150 nan 0.000 0.444 279 L N -1.817 119.445 121.223 0.066 0.000 2.260 279 L HA 0.724 5.064 4.340 -0.000 0.000 0.265 279 L C -0.317 176.654 176.870 0.168 0.000 1.015 279 L CA -0.985 53.920 54.840 0.108 0.000 0.826 279 L CB 1.946 44.076 42.059 0.119 0.000 1.373 279 L HN 0.277 nan 8.230 nan 0.000 0.450 280 V N -1.412 118.573 119.914 0.118 0.000 3.206 280 V HA 0.559 4.679 4.120 -0.000 0.000 0.305 280 V C -1.153 174.865 176.094 -0.128 0.000 1.257 280 V CA -0.800 61.458 62.300 -0.070 0.000 1.057 280 V CB 2.143 33.930 31.823 -0.060 0.000 1.075 280 V HN 0.753 nan 8.190 nan 0.000 0.443 281 K N 1.307 121.413 120.400 -0.489 0.000 2.148 281 K HA 0.757 5.077 4.320 -0.000 0.000 0.239 281 K C 0.179 176.595 176.600 -0.306 0.000 1.018 281 K CA 0.318 56.348 56.287 -0.428 0.000 0.923 281 K CB 1.293 33.322 32.500 -0.786 0.000 1.117 281 K HN 1.235 nan 8.250 nan 0.000 0.477 282 N N 0.000 118.502 118.700 -0.330 0.000 1.763 282 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 282 N CA 0.000 52.765 53.050 -0.474 0.000 0.885 282 N CB 0.000 38.388 38.487 -0.165 0.000 1.341 282 N HN 0.000 nan 8.380 nan 0.000 0.667