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 1lio_1_A DATA FIRST_RESID 12 DATA SEQUENCE PMRVFAIGNP ILDLVAEVPS SFLDEFFLKR GDATLATPEQ MRIYSTLDQF DATA SEQUENCE NPTSLPGGSA LNSVRVVQKL LRKPGSAGYM GAIGDDPRGQ VLKELCDKEG DATA SEQUENCE LATRFMVAPG QSTGTCAVLI NEKERTLCTH LGACGSFRIP EDWTTFASGA DATA SEQUENCE LIFYATAYTL TATPKNALEV AGYAHGIPNA IFTLNLSAPF CVELYKDAMQ DATA SEQUENCE SLLLHTNILF GNEEEFAHLA KVHNLVAXDK TALSTANKEH AVEXXXXXXX DATA SEQUENCE XXXXXXXXGA TKLVVMTRGH NPVIAAEQTA DGTVVVHEVG VPVVAAEKIV DATA SEQUENCE DTNGAGDAFV GGFLYGLSQG KTVKQCIMCG NACAQDVIQH VGFSL 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.289 177.300 -0.018 0.000 1.155 12 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 12 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 13 M N 1.643 121.224 119.600 -0.032 0.000 2.338 13 M HA 0.155 4.635 4.480 -0.000 0.000 0.360 13 M C 0.164 176.451 176.300 -0.022 0.000 1.547 13 M CA 1.281 56.564 55.300 -0.028 0.000 1.001 13 M CB -0.014 32.554 32.600 -0.052 0.000 2.008 13 M HN 0.219 nan 8.290 nan 0.000 0.464 14 R N 3.101 123.595 120.500 -0.009 0.000 2.471 14 R HA 0.355 4.695 4.340 -0.000 0.000 0.367 14 R C -1.361 174.934 176.300 -0.009 0.000 0.799 14 R CA -0.308 55.780 56.100 -0.021 0.000 1.055 14 R CB 0.661 30.948 30.300 -0.023 0.000 1.704 14 R HN 0.509 nan 8.270 nan 0.000 0.531 15 V N 1.281 121.209 119.914 0.024 0.000 2.789 15 V HA 0.370 4.490 4.120 -0.000 0.000 0.300 15 V C -1.749 174.440 176.094 0.158 0.000 1.184 15 V CA -0.823 61.519 62.300 0.071 0.000 0.930 15 V CB 2.657 34.528 31.823 0.080 0.000 1.041 15 V HN 0.156 nan 8.190 nan 0.000 0.430 16 F N 4.250 124.223 119.950 0.039 0.000 2.518 16 F HA 0.864 5.391 4.527 -0.000 0.000 0.323 16 F C 0.095 176.061 175.800 0.277 0.000 1.129 16 F CA -0.317 57.776 58.000 0.155 0.000 0.920 16 F CB 1.561 40.645 39.000 0.140 0.000 1.160 16 F HN 0.632 nan 8.300 nan 0.000 0.440 17 A N 6.339 129.042 122.820 -0.196 0.000 2.350 17 A HA 0.821 5.141 4.320 -0.000 0.000 0.324 17 A C -1.708 175.592 177.584 -0.473 0.000 1.118 17 A CA -0.639 51.416 52.037 0.029 0.000 0.783 17 A CB 1.199 20.491 19.000 0.486 0.000 1.236 17 A HN 0.732 nan 8.150 nan 0.000 0.457 18 I N 1.367 121.735 120.570 -0.337 0.000 2.478 18 I HA 0.693 4.863 4.170 -0.000 0.000 0.287 18 I C 0.354 176.216 176.117 -0.424 0.000 1.042 18 I CA 0.666 61.683 61.300 -0.473 0.000 1.067 18 I CB 2.024 40.029 38.000 0.008 0.000 1.233 18 I HN 1.013 nan 8.210 nan 0.000 0.431 19 G N 4.293 112.708 108.800 -0.641 0.000 2.490 19 G HA2 0.227 4.187 3.960 -0.000 0.000 0.308 19 G HA3 0.227 4.187 3.960 -0.000 0.000 0.308 19 G C -1.836 172.892 174.900 -0.287 0.000 1.286 19 G CA -0.922 44.006 45.100 -0.286 0.000 0.825 19 G HN 0.427 nan 8.290 nan 0.000 0.479 20 N N 2.002 120.646 118.700 -0.094 0.000 2.420 20 N HA 0.477 5.217 4.740 -0.000 0.000 0.249 20 N C -2.730 172.766 175.510 -0.024 0.000 1.033 20 N CA -1.388 51.604 53.050 -0.096 0.000 0.944 20 N CB 1.386 39.811 38.487 -0.103 0.000 1.113 20 N HN 0.147 nan 8.380 nan 0.000 0.502 21 P HA 0.094 nan 4.420 nan 0.000 0.269 21 P C -0.357 176.833 177.300 -0.184 0.000 1.263 21 P CA 0.080 63.150 63.100 -0.050 0.000 0.813 21 P CB 0.455 31.938 31.700 -0.363 0.000 0.868 22 I N 4.037 124.511 120.570 -0.161 0.000 2.646 22 I HA 0.420 4.590 4.170 -0.000 0.000 0.299 22 I C -1.224 174.787 176.117 -0.177 0.000 1.036 22 I CA -1.469 59.723 61.300 -0.180 0.000 1.074 22 I CB 2.188 40.086 38.000 -0.171 0.000 1.258 22 I HN 0.041 nan 8.210 nan 0.000 0.430 23 L N 6.074 127.193 121.223 -0.174 0.000 2.331 23 L HA 0.617 4.957 4.340 -0.000 0.000 0.275 23 L C -1.170 175.630 176.870 -0.117 0.000 1.022 23 L CA -0.008 54.744 54.840 -0.146 0.000 0.812 23 L CB 1.443 43.411 42.059 -0.152 0.000 1.257 23 L HN 0.499 nan 8.230 nan 0.000 0.435 24 D N 3.885 124.233 120.400 -0.087 0.000 2.342 24 D HA 0.398 5.038 4.640 -0.000 0.000 0.243 24 D C -0.445 175.826 176.300 -0.048 0.000 1.019 24 D CA -0.088 53.877 54.000 -0.057 0.000 0.864 24 D CB 2.241 43.015 40.800 -0.043 0.000 1.315 24 D HN 0.287 nan 8.370 nan 0.000 0.468 25 L N 1.988 123.187 121.223 -0.040 0.000 3.168 25 L HA 0.131 4.471 4.340 -0.000 0.000 0.277 25 L C -0.080 176.724 176.870 -0.110 0.000 1.308 25 L CA -0.662 54.141 54.840 -0.061 0.000 0.976 25 L CB 0.183 42.221 42.059 -0.035 0.000 1.383 25 L HN 0.318 nan 8.230 nan 0.000 0.572 26 V N -0.523 119.341 119.914 -0.085 0.000 2.752 26 V HA 0.416 4.535 4.120 -0.000 0.000 0.306 26 V C 0.626 176.628 176.094 -0.154 0.000 1.099 26 V CA 0.927 63.167 62.300 -0.100 0.000 1.240 26 V CB 0.249 32.040 31.823 -0.053 0.000 0.887 26 V HN 0.478 nan 8.190 nan 0.000 0.499 27 A N 3.357 126.049 122.820 -0.215 0.000 2.770 27 A HA 0.849 5.169 4.320 -0.000 0.000 0.183 27 A C 0.277 177.755 177.584 -0.177 0.000 1.077 27 A CA 0.325 52.184 52.037 -0.297 0.000 1.468 27 A CB 0.508 19.053 19.000 -0.757 0.000 2.037 27 A HN 2.053 nan 8.150 nan 0.000 0.730 28 E N -0.368 119.698 120.200 -0.223 0.000 4.130 28 E HA 0.154 4.504 4.350 -0.000 0.000 0.352 28 E C -2.372 174.281 176.600 0.088 0.000 1.128 28 E CA -0.303 56.069 56.400 -0.047 0.000 0.666 28 E CB -0.521 29.190 29.700 0.018 0.000 1.138 28 E HN 0.712 nan 8.360 nan 0.000 0.574 29 V N 4.435 124.364 119.914 0.024 0.000 2.513 29 V HA 0.562 4.681 4.120 -0.000 0.000 0.299 29 V C -1.913 174.288 176.094 0.178 0.000 1.035 29 V CA -1.641 60.752 62.300 0.155 0.000 0.889 29 V CB 1.800 33.585 31.823 -0.064 0.000 0.988 29 V HN 0.604 nan 8.190 nan 0.000 0.440 30 P HA 0.167 nan 4.420 nan 0.000 0.270 30 P C 0.913 178.318 177.300 0.176 0.000 1.227 30 P CA 0.034 63.222 63.100 0.147 0.000 0.788 30 P CB 0.525 32.298 31.700 0.121 0.000 0.926 31 S N 0.848 116.621 115.700 0.122 0.000 2.368 31 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 31 S C 2.006 176.685 174.600 0.131 0.000 1.044 31 S CA 2.245 60.511 58.200 0.110 0.000 1.062 31 S CB -1.082 62.162 63.200 0.074 0.000 0.931 31 S HN 0.769 nan 8.310 nan 0.000 0.440 32 S N 2.058 117.830 115.700 0.121 0.000 2.369 32 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 32 S C 1.627 176.302 174.600 0.124 0.000 1.043 32 S CA 1.636 59.895 58.200 0.098 0.000 1.074 32 S CB -1.302 61.948 63.200 0.083 0.000 0.962 32 S HN 0.504 nan 8.310 nan 0.000 0.433 33 F N 2.759 122.769 119.950 0.100 0.000 2.085 33 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 33 F C 2.178 178.098 175.800 0.200 0.000 1.096 33 F CA 1.891 59.992 58.000 0.169 0.000 1.227 33 F CB -0.486 38.658 39.000 0.240 0.000 0.983 33 F HN 0.298 nan 8.300 nan 0.000 0.482 34 L N 0.018 121.438 121.223 0.329 0.000 1.994 34 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 34 L C 2.149 179.037 176.870 0.030 0.000 1.071 34 L CA 2.256 57.218 54.840 0.203 0.000 0.745 34 L CB -0.845 41.320 42.059 0.177 0.000 0.892 34 L HN 0.140 nan 8.230 nan 0.000 0.431 35 D N -0.575 119.845 120.400 0.034 0.000 2.264 35 D HA -0.217 4.423 4.640 -0.000 0.000 0.208 35 D C 1.890 178.183 176.300 -0.011 0.000 0.966 35 D CA 1.141 55.168 54.000 0.045 0.000 0.864 35 D CB 0.325 41.164 40.800 0.066 0.000 0.933 35 D HN 0.495 nan 8.370 nan 0.000 0.499 36 E N -0.305 119.801 120.200 -0.156 0.000 2.204 36 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 36 E C 0.730 177.026 176.600 -0.507 0.000 0.989 36 E CA 0.866 57.045 56.400 -0.370 0.000 0.824 36 E CB -0.115 29.234 29.700 -0.586 0.000 0.756 36 E HN 0.194 nan 8.360 nan 0.000 0.477 37 F N -0.401 119.402 119.950 -0.246 0.000 2.772 37 F HA 0.252 4.779 4.527 -0.000 0.000 0.302 37 F C -0.403 175.363 175.800 -0.057 0.000 1.136 37 F CA -0.735 57.151 58.000 -0.190 0.000 1.322 37 F CB 0.003 38.805 39.000 -0.329 0.000 0.967 37 F HN -0.130 nan 8.300 nan 0.000 0.513 38 F N 2.511 122.462 119.950 0.002 0.000 2.219 38 F HA -0.250 4.277 4.527 -0.000 0.000 0.135 38 F C -0.990 174.831 175.800 0.035 0.000 1.036 38 F CA 0.166 58.172 58.000 0.009 0.000 0.747 38 F CB -0.297 38.703 39.000 -0.001 0.000 0.643 38 F HN -0.029 nan 8.300 nan 0.000 0.796 39 L N 4.920 125.803 121.223 -0.566 0.000 2.385 39 L HA 0.499 4.839 4.340 -0.000 0.000 0.273 39 L C -0.392 176.128 176.870 -0.583 0.000 0.990 39 L CA -0.863 53.680 54.840 -0.496 0.000 0.821 39 L CB 2.177 44.132 42.059 -0.174 0.000 1.279 39 L HN 0.260 nan 8.230 nan 0.000 0.412 40 K N 2.010 122.093 120.400 -0.529 0.000 2.318 40 K HA 0.445 4.765 4.320 -0.000 0.000 0.249 40 K C -0.387 176.121 176.600 -0.154 0.000 0.942 40 K CA -0.821 55.269 56.287 -0.330 0.000 0.808 40 K CB 1.798 34.135 32.500 -0.271 0.000 1.189 40 K HN 0.388 nan 8.250 nan 0.000 0.428 41 R N 1.614 122.059 120.500 -0.092 0.000 2.526 41 R HA -0.062 4.277 4.340 -0.000 0.000 0.319 41 R C -0.019 176.264 176.300 -0.029 0.000 0.888 41 R CA 1.941 58.017 56.100 -0.040 0.000 1.127 41 R CB -0.556 29.736 30.300 -0.014 0.000 0.888 41 R HN 0.929 nan 8.270 nan 0.000 0.410 42 G N 3.193 111.980 108.800 -0.021 0.000 2.270 42 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.224 42 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.224 42 G C -0.896 173.997 174.900 -0.012 0.000 1.079 42 G CA -0.112 44.983 45.100 -0.008 0.000 0.807 42 G HN 0.664 nan 8.290 nan 0.000 0.492 43 D N -0.495 119.891 120.400 -0.024 0.000 2.934 43 D HA 0.746 5.385 4.640 -0.000 0.000 0.230 43 D C -0.179 176.110 176.300 -0.018 0.000 1.204 43 D CA 0.683 54.667 54.000 -0.026 0.000 0.873 43 D CB 1.723 42.484 40.800 -0.065 0.000 1.645 43 D HN 0.908 nan 8.370 nan 0.000 0.502 44 A N 1.968 124.787 122.820 -0.002 0.000 2.375 44 A HA 0.737 5.057 4.320 -0.000 0.000 0.291 44 A C -0.549 177.042 177.584 0.012 0.000 1.160 44 A CA -0.381 51.660 52.037 0.006 0.000 0.747 44 A CB 1.442 20.452 19.000 0.017 0.000 1.170 44 A HN 0.380 nan 8.150 nan 0.000 0.458 45 T N 1.196 115.756 114.554 0.010 0.000 2.787 45 T HA 0.507 4.856 4.350 -0.000 0.000 0.297 45 T C -1.013 173.699 174.700 0.020 0.000 1.221 45 T CA -0.486 61.623 62.100 0.014 0.000 1.006 45 T CB 0.879 69.755 68.868 0.013 0.000 1.328 45 T HN 0.459 nan 8.240 nan 0.000 0.509 46 L N 2.321 123.553 121.223 0.014 0.000 2.315 46 L HA 0.546 4.886 4.340 -0.000 0.000 0.283 46 L C 0.910 177.813 176.870 0.054 0.000 1.089 46 L CA -0.214 54.637 54.840 0.018 0.000 0.833 46 L CB 0.327 42.376 42.059 -0.017 0.000 1.170 46 L HN 0.803 nan 8.230 nan 0.000 0.442 47 A N 2.910 125.787 122.820 0.096 0.000 2.555 47 A HA 0.366 4.686 4.320 -0.000 0.000 0.233 47 A C 0.659 178.315 177.584 0.120 0.000 1.060 47 A CA 0.527 52.638 52.037 0.125 0.000 0.759 47 A CB 0.027 19.164 19.000 0.229 0.000 0.995 47 A HN 0.754 nan 8.150 nan 0.000 0.506 48 T N -0.837 113.779 114.554 0.103 0.000 2.797 48 T HA 0.639 4.989 4.350 -0.000 0.000 0.267 48 T C -1.912 172.846 174.700 0.096 0.000 0.986 48 T CA -0.896 61.261 62.100 0.095 0.000 0.999 48 T CB 0.933 69.849 68.868 0.079 0.000 1.508 48 T HN 0.287 nan 8.240 nan 0.000 0.595 49 P HA -0.060 nan 4.420 nan 0.000 0.217 49 P C 1.234 178.582 177.300 0.079 0.000 1.150 49 P CA 1.230 64.372 63.100 0.069 0.000 0.832 49 P CB -0.140 31.591 31.700 0.052 0.000 0.787 50 E N 0.092 120.349 120.200 0.095 0.000 2.478 50 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 50 E C 1.140 177.890 176.600 0.251 0.000 1.045 50 E CA 0.456 56.932 56.400 0.127 0.000 0.868 50 E CB -0.300 29.456 29.700 0.093 0.000 0.885 50 E HN 0.315 nan 8.360 nan 0.000 0.505 51 Q N -0.252 119.648 119.800 0.168 0.000 2.219 51 Q HA 0.231 4.571 4.340 -0.000 0.000 0.209 51 Q C 1.288 177.242 176.000 -0.076 0.000 0.854 51 Q CA -0.153 55.684 55.803 0.057 0.000 0.960 51 Q CB 0.381 29.132 28.738 0.020 0.000 1.116 51 Q HN 0.158 nan 8.270 nan 0.000 0.500 52 M N 0.067 119.693 119.600 0.043 0.000 2.248 52 M HA -0.010 4.469 4.480 -0.000 0.000 0.265 52 M C 1.429 177.755 176.300 0.043 0.000 1.079 52 M CA 1.320 56.659 55.300 0.065 0.000 1.150 52 M CB 0.399 33.015 32.600 0.026 0.000 1.366 52 M HN -0.006 nan 8.290 nan 0.000 0.433 53 R N -0.057 120.483 120.500 0.067 0.000 2.357 53 R HA -0.020 4.320 4.340 -0.000 0.000 0.202 53 R C 1.943 178.281 176.300 0.063 0.000 1.047 53 R CA 0.794 56.955 56.100 0.101 0.000 1.034 53 R CB -0.913 29.483 30.300 0.160 0.000 0.875 53 R HN 0.456 nan 8.270 nan 0.000 0.473 54 I N 0.370 120.793 120.570 -0.246 0.000 2.286 54 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 54 I C 1.527 177.340 176.117 -0.506 0.000 1.104 54 I CA 1.174 62.032 61.300 -0.736 0.000 1.397 54 I CB -0.037 37.077 38.000 -1.476 0.000 1.072 54 I HN 0.041 nan 8.210 nan 0.000 0.417 55 Y N 0.399 120.623 120.300 -0.127 0.000 2.114 55 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 55 Y C 2.962 178.842 175.900 -0.033 0.000 1.165 55 Y CA 1.781 59.827 58.100 -0.090 0.000 1.148 55 Y CB -0.954 37.446 38.460 -0.100 0.000 0.972 55 Y HN 0.103 nan 8.280 nan 0.000 0.504 56 S N -0.601 115.153 115.700 0.090 0.000 2.359 56 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 56 S C 2.060 176.722 174.600 0.102 0.000 1.035 56 S CA 1.701 59.953 58.200 0.088 0.000 1.018 56 S CB -0.610 62.642 63.200 0.087 0.000 0.876 56 S HN 0.496 nan 8.310 nan 0.000 0.448 57 T N 2.445 117.076 114.554 0.130 0.000 2.486 57 T HA -0.124 4.226 4.350 -0.000 0.000 0.257 57 T C 1.584 176.406 174.700 0.203 0.000 1.175 57 T CA 1.264 63.512 62.100 0.246 0.000 1.207 57 T CB -0.661 68.505 68.868 0.496 0.000 0.864 57 T HN 0.254 nan 8.240 nan 0.000 0.405 58 L N 1.152 122.395 121.223 0.033 0.000 2.651 58 L HA -0.095 4.245 4.340 -0.000 0.000 0.236 58 L C 1.224 178.075 176.870 -0.031 0.000 1.173 58 L CA 0.862 55.591 54.840 -0.185 0.000 0.843 58 L CB -0.230 41.592 42.059 -0.396 0.000 0.964 58 L HN 0.219 nan 8.230 nan 0.000 0.454 59 D N -0.744 119.691 120.400 0.058 0.000 2.328 59 D HA -0.028 4.612 4.640 -0.000 0.000 0.221 59 D C 1.389 177.738 176.300 0.083 0.000 1.072 59 D CA 0.393 54.429 54.000 0.059 0.000 0.850 59 D CB 0.500 41.336 40.800 0.059 0.000 0.922 59 D HN 0.575 nan 8.370 nan 0.000 0.516 60 Q N -1.741 118.142 119.800 0.138 0.000 2.586 60 Q HA 0.137 4.476 4.340 -0.000 0.000 0.243 60 Q C 1.367 177.457 176.000 0.149 0.000 0.846 60 Q CA -0.406 55.468 55.803 0.117 0.000 0.959 60 Q CB 0.052 28.847 28.738 0.095 0.000 1.227 60 Q HN -0.032 nan 8.270 nan 0.000 0.611 61 F N 2.459 122.378 119.950 -0.053 0.000 2.587 61 F HA -0.363 4.164 4.527 -0.000 0.000 0.311 61 F C 0.926 176.694 175.800 -0.053 0.000 1.384 61 F CA 2.341 60.299 58.000 -0.071 0.000 1.301 61 F CB -0.229 38.700 39.000 -0.118 0.000 0.851 61 F HN 0.191 nan 8.300 nan 0.000 0.631 62 N N -0.937 117.980 118.700 0.361 0.000 2.528 62 N HA 0.212 4.952 4.740 -0.000 0.000 0.266 62 N C -2.892 172.678 175.510 0.100 0.000 1.528 62 N CA -0.621 52.524 53.050 0.158 0.000 0.959 62 N CB 0.308 38.877 38.487 0.137 0.000 1.430 62 N HN -0.066 nan 8.380 nan 0.000 0.511 63 P HA 0.259 nan 4.420 nan 0.000 0.291 63 P C -0.837 176.447 177.300 -0.028 0.000 1.340 63 P CA -0.066 63.002 63.100 -0.053 0.000 0.799 63 P CB 1.040 32.672 31.700 -0.113 0.000 0.917 64 T N 1.349 115.890 114.554 -0.023 0.000 3.176 64 T HA 0.210 4.560 4.350 -0.000 0.000 0.301 64 T C 0.619 175.306 174.700 -0.021 0.000 1.115 64 T CA -0.382 61.711 62.100 -0.013 0.000 1.027 64 T CB -0.811 68.056 68.868 -0.001 0.000 1.063 64 T HN 0.405 nan 8.240 nan 0.000 0.669 65 S N 4.794 120.478 115.700 -0.026 0.000 2.510 65 S HA 0.434 4.904 4.470 -0.000 0.000 0.279 65 S C 0.027 174.610 174.600 -0.028 0.000 1.284 65 S CA -0.991 57.190 58.200 -0.033 0.000 1.059 65 S CB 0.217 63.396 63.200 -0.036 0.000 0.901 65 S HN 0.358 nan 8.310 nan 0.000 0.491 66 L N 1.710 122.914 121.223 -0.030 0.000 2.303 66 L HA 0.781 5.121 4.340 -0.000 0.000 0.266 66 L C -2.762 174.074 176.870 -0.057 0.000 1.011 66 L CA -3.014 51.808 54.840 -0.030 0.000 0.818 66 L CB -0.377 41.678 42.059 -0.007 0.000 1.326 66 L HN 0.338 nan 8.230 nan 0.000 0.435 67 P HA 0.737 nan 4.420 nan 0.000 0.281 67 P C -0.218 176.990 177.300 -0.153 0.000 1.264 67 P CA -0.128 62.909 63.100 -0.104 0.000 0.824 67 P CB 1.516 33.168 31.700 -0.079 0.000 1.092 68 G N -1.426 107.256 108.800 -0.195 0.000 2.352 68 G HA2 0.469 4.428 3.960 -0.000 0.000 0.283 68 G HA3 0.469 4.428 3.960 -0.000 0.000 0.283 68 G C -0.534 174.225 174.900 -0.235 0.000 1.308 68 G CA 0.260 45.194 45.100 -0.278 0.000 0.892 68 G HN 0.827 nan 8.290 nan 0.000 0.504 69 G N -1.861 106.786 108.800 -0.255 0.000 2.123 69 G HA2 0.495 4.455 3.960 -0.000 0.000 0.100 69 G HA3 0.495 4.455 3.960 -0.000 0.000 0.100 69 G C 0.790 175.588 174.900 -0.171 0.000 1.023 69 G CA 1.666 46.652 45.100 -0.191 0.000 1.101 69 G HN 1.935 nan 8.290 nan 0.000 0.331 70 S N -1.277 114.349 115.700 -0.124 0.000 3.770 70 S HA 0.503 4.973 4.470 -0.000 0.000 0.238 70 S C 2.161 176.783 174.600 0.037 0.000 1.143 70 S CA 1.521 59.708 58.200 -0.021 0.000 0.869 70 S CB -0.355 62.887 63.200 0.070 0.000 1.057 70 S HN 1.360 nan 8.310 nan 0.000 0.507 71 A N 1.688 124.567 122.820 0.098 0.000 1.929 71 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 71 A C 1.959 179.545 177.584 0.004 0.000 1.176 71 A CA 1.210 53.394 52.037 0.246 0.000 0.628 71 A CB -0.703 18.507 19.000 0.349 0.000 0.816 71 A HN 0.463 nan 8.150 nan 0.000 0.444 72 L N 0.718 121.778 121.223 -0.271 0.000 1.976 72 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 72 L C 1.920 178.478 176.870 -0.520 0.000 1.071 72 L CA 2.143 56.614 54.840 -0.617 0.000 0.746 72 L CB -1.168 40.600 42.059 -0.485 0.000 0.890 72 L HN 0.346 nan 8.230 nan 0.000 0.432 73 N N -0.884 117.453 118.700 -0.605 0.000 2.084 73 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 73 N C 1.993 177.066 175.510 -0.727 0.000 1.030 73 N CA 1.497 53.824 53.050 -1.205 0.000 0.849 73 N CB -0.538 36.897 38.487 -1.753 0.000 1.012 73 N HN 0.263 nan 8.380 nan 0.000 0.423 74 S N 0.448 115.975 115.700 -0.289 0.000 2.365 74 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 74 S C 2.172 176.725 174.600 -0.079 0.000 1.039 74 S CA 0.920 59.076 58.200 -0.073 0.000 1.033 74 S CB -0.428 62.748 63.200 -0.039 0.000 0.887 74 S HN 0.104 nan 8.310 nan 0.000 0.447 75 V N 1.582 121.434 119.914 -0.104 0.000 2.233 75 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 75 V C 2.405 178.452 176.094 -0.079 0.000 1.050 75 V CA 1.906 64.157 62.300 -0.081 0.000 1.010 75 V CB -0.597 31.138 31.823 -0.146 0.000 0.637 75 V HN 0.283 nan 8.190 nan 0.000 0.444 76 R N -0.329 120.087 120.500 -0.139 0.000 2.261 76 R HA -0.257 4.083 4.340 -0.000 0.000 0.241 76 R C 1.956 178.264 176.300 0.014 0.000 1.113 76 R CA 2.184 58.248 56.100 -0.060 0.000 0.908 76 R CB -1.898 28.390 30.300 -0.020 0.000 0.938 76 R HN 0.415 nan 8.270 nan 0.000 0.427 77 V N 0.009 119.977 119.914 0.090 0.000 2.225 77 V HA -0.362 3.758 4.120 -0.000 0.000 0.252 77 V C 2.476 178.556 176.094 -0.023 0.000 1.055 77 V CA 2.456 64.787 62.300 0.052 0.000 1.032 77 V CB -0.882 30.983 31.823 0.070 0.000 0.655 77 V HN 0.247 nan 8.190 nan 0.000 0.458 78 V N -0.265 119.654 119.914 0.007 0.000 2.242 78 V HA -0.424 3.696 4.120 -0.000 0.000 0.257 78 V C 2.541 178.671 176.094 0.061 0.000 1.073 78 V CA 2.840 65.177 62.300 0.063 0.000 1.058 78 V CB -0.825 31.026 31.823 0.046 0.000 0.664 78 V HN 0.766 nan 8.190 nan 0.000 0.451 79 Q N 0.264 120.075 119.800 0.019 0.000 2.002 79 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 79 Q C 2.155 178.149 176.000 -0.011 0.000 0.988 79 Q CA 2.074 57.881 55.803 0.006 0.000 0.843 79 Q CB -0.461 28.265 28.738 -0.020 0.000 0.908 79 Q HN 0.519 nan 8.270 nan 0.000 0.420 80 K N -0.401 119.976 120.400 -0.038 0.000 2.217 80 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 80 K C 1.950 178.476 176.600 -0.124 0.000 1.051 80 K CA 0.554 56.803 56.287 -0.063 0.000 0.952 80 K CB -0.189 32.273 32.500 -0.062 0.000 0.736 80 K HN 0.210 nan 8.250 nan 0.000 0.453 81 L N 1.418 122.523 121.223 -0.197 0.000 2.187 81 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 81 L C 2.007 178.644 176.870 -0.387 0.000 1.100 81 L CA 1.223 55.760 54.840 -0.504 0.000 0.765 81 L CB -0.489 41.096 42.059 -0.790 0.000 0.904 81 L HN 0.163 nan 8.230 nan 0.000 0.437 82 L N -1.141 120.067 121.223 -0.025 0.000 2.042 82 L HA -0.044 4.296 4.340 -0.000 0.000 0.204 82 L C 1.622 178.521 176.870 0.048 0.000 1.130 82 L CA 1.307 56.237 54.840 0.150 0.000 0.779 82 L CB -0.064 42.079 42.059 0.139 0.000 0.918 82 L HN 0.362 nan 8.230 nan 0.000 0.450 83 R N -1.684 118.827 120.500 0.018 0.000 1.837 83 R HA -0.062 4.278 4.340 -0.000 0.000 0.350 83 R C 0.490 176.794 176.300 0.006 0.000 0.201 83 R CA 0.246 56.346 56.100 -0.000 0.000 1.435 83 R CB -0.842 29.457 30.300 -0.002 0.000 1.783 83 R HN 0.267 nan 8.270 nan 0.000 0.187 84 K N 3.069 123.479 120.400 0.017 0.000 2.126 84 K HA 0.360 4.680 4.320 -0.000 0.000 0.257 84 K C -2.381 174.222 176.600 0.005 0.000 1.007 84 K CA -1.437 54.856 56.287 0.010 0.000 0.928 84 K CB 0.981 33.487 32.500 0.011 0.000 1.013 84 K HN -0.173 nan 8.250 nan 0.000 0.473 85 P HA 0.163 nan 4.420 nan 0.000 0.292 85 P C -0.139 177.155 177.300 -0.010 0.000 1.287 85 P CA 0.088 63.186 63.100 -0.004 0.000 0.800 85 P CB 0.787 32.486 31.700 -0.002 0.000 0.945 86 G N 2.445 111.236 108.800 -0.014 0.000 2.160 86 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 86 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 86 G C 1.004 175.886 174.900 -0.030 0.000 1.008 86 G CA 0.335 45.417 45.100 -0.030 0.000 0.724 86 G HN 0.473 nan 8.290 nan 0.000 0.514 87 S N -0.520 115.174 115.700 -0.010 0.000 2.603 87 S HA 0.595 5.065 4.470 -0.000 0.000 0.220 87 S C 0.958 175.565 174.600 0.012 0.000 0.967 87 S CA 1.236 59.437 58.200 0.002 0.000 0.920 87 S CB -0.004 63.209 63.200 0.021 0.000 0.773 87 S HN 1.821 nan 8.310 nan 0.000 0.529 88 A N -0.050 122.774 122.820 0.006 0.000 2.513 88 A HA 0.684 5.004 4.320 -0.000 0.000 0.296 88 A C -0.249 177.341 177.584 0.010 0.000 1.052 88 A CA -0.344 51.705 52.037 0.020 0.000 0.714 88 A CB 0.950 19.960 19.000 0.016 0.000 1.279 88 A HN 0.284 nan 8.150 nan 0.000 0.397 89 G N -0.212 108.605 108.800 0.029 0.000 2.498 89 G HA2 0.702 4.661 3.960 -0.000 0.000 0.312 89 G HA3 0.702 4.661 3.960 -0.000 0.000 0.312 89 G C -1.511 173.333 174.900 -0.093 0.000 1.230 89 G CA -0.681 44.448 45.100 0.049 0.000 0.968 89 G HN 1.629 nan 8.290 nan 0.000 0.481 90 Y N 0.277 120.400 120.300 -0.294 0.000 2.482 90 Y HA 0.658 5.208 4.550 -0.000 0.000 0.334 90 Y C -1.043 174.550 175.900 -0.511 0.000 1.091 90 Y CA -1.094 56.678 58.100 -0.547 0.000 1.027 90 Y CB 1.871 40.123 38.460 -0.346 0.000 1.306 90 Y HN 0.550 nan 8.280 nan 0.000 0.446 91 M N 4.676 123.756 119.600 -0.868 0.000 2.336 91 M HA 0.716 5.196 4.480 -0.000 0.000 0.342 91 M C -0.365 175.167 176.300 -1.280 0.000 1.128 91 M CA -0.541 54.362 55.300 -0.661 0.000 1.016 91 M CB 1.922 34.578 32.600 0.092 0.000 1.665 91 M HN 0.942 nan 8.290 nan 0.000 0.445 92 G N 1.527 109.718 108.800 -1.014 0.000 2.702 92 G HA2 0.637 4.597 3.960 -0.000 0.000 0.296 92 G HA3 0.637 4.597 3.960 -0.000 0.000 0.296 92 G C -1.799 172.930 174.900 -0.285 0.000 1.463 92 G CA -0.723 43.864 45.100 -0.855 0.000 0.890 92 G HN 0.875 nan 8.290 nan 0.000 0.534 93 A N 0.960 123.588 122.820 -0.321 0.000 2.409 93 A HA 0.675 4.995 4.320 -0.000 0.000 0.267 93 A C 0.331 177.857 177.584 -0.096 0.000 1.127 93 A CA 0.026 52.035 52.037 -0.047 0.000 0.795 93 A CB -0.274 18.752 19.000 0.044 0.000 1.061 93 A HN 1.763 nan 8.150 nan 0.000 0.502 94 I N -0.040 120.486 120.570 -0.073 0.000 3.002 94 I HA 0.960 5.130 4.170 -0.000 0.000 0.310 94 I C 0.271 176.350 176.117 -0.064 0.000 1.087 94 I CA -0.771 60.438 61.300 -0.151 0.000 1.017 94 I CB 2.239 40.069 38.000 -0.285 0.000 1.226 94 I HN 0.570 nan 8.210 nan 0.000 0.443 95 G N 0.556 109.315 108.800 -0.069 0.000 2.597 95 G HA2 0.258 4.218 3.960 -0.000 0.000 0.317 95 G HA3 0.258 4.218 3.960 -0.000 0.000 0.317 95 G C -0.906 173.978 174.900 -0.027 0.000 1.230 95 G CA -0.474 44.608 45.100 -0.030 0.000 0.996 95 G HN 0.712 nan 8.290 nan 0.000 0.490 96 D N 0.619 121.013 120.400 -0.010 0.000 2.848 96 D HA 0.085 4.725 4.640 -0.000 0.000 0.232 96 D C -0.430 175.860 176.300 -0.016 0.000 1.107 96 D CA 0.160 54.156 54.000 -0.007 0.000 1.020 96 D CB -0.189 40.614 40.800 0.004 0.000 1.148 96 D HN 0.378 nan 8.370 nan 0.000 0.453 97 D N -0.823 119.558 120.400 -0.033 0.000 2.481 97 D HA 0.250 4.890 4.640 -0.000 0.000 0.244 97 D C -2.290 173.984 176.300 -0.044 0.000 1.057 97 D CA -2.072 51.905 54.000 -0.038 0.000 0.848 97 D CB 2.240 43.017 40.800 -0.038 0.000 1.388 97 D HN -0.163 nan 8.370 nan 0.000 0.475 98 P HA -0.073 nan 4.420 nan 0.000 0.222 98 P C 1.144 178.417 177.300 -0.046 0.000 1.142 98 P CA 0.915 63.998 63.100 -0.029 0.000 0.788 98 P CB 0.178 31.868 31.700 -0.016 0.000 0.767 99 R N -1.228 119.234 120.500 -0.064 0.000 2.280 99 R HA 0.044 4.384 4.340 -0.000 0.000 0.207 99 R C 2.015 178.244 176.300 -0.119 0.000 1.043 99 R CA 1.112 57.159 56.100 -0.088 0.000 1.006 99 R CB -0.462 29.771 30.300 -0.110 0.000 0.885 99 R HN 0.239 nan 8.270 nan 0.000 0.467 100 G N -0.088 108.643 108.800 -0.114 0.000 2.720 100 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.204 100 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.204 100 G C 1.141 175.985 174.900 -0.093 0.000 1.113 100 G CA 0.133 45.139 45.100 -0.157 0.000 0.805 100 G HN 0.368 nan 8.290 nan 0.000 0.536 101 Q N 1.151 120.921 119.800 -0.049 0.000 2.248 101 Q HA -0.127 4.213 4.340 -0.000 0.000 0.208 101 Q C 2.048 178.042 176.000 -0.009 0.000 0.984 101 Q CA 2.490 58.285 55.803 -0.014 0.000 0.875 101 Q CB -0.517 28.217 28.738 -0.008 0.000 0.910 101 Q HN 0.593 nan 8.270 nan 0.000 0.433 102 V N -2.469 117.427 119.914 -0.028 0.000 3.644 102 V HA 0.132 4.252 4.120 -0.000 0.000 0.267 102 V C 1.730 177.805 176.094 -0.031 0.000 1.277 102 V CA 0.347 62.634 62.300 -0.022 0.000 1.096 102 V CB -0.059 31.750 31.823 -0.024 0.000 0.828 102 V HN 0.421 nan 8.190 nan 0.000 0.446 103 L N 1.798 122.981 121.223 -0.067 0.000 2.395 103 L HA 0.127 4.467 4.340 -0.000 0.000 0.218 103 L C 2.158 179.033 176.870 0.008 0.000 1.130 103 L CA 2.246 57.022 54.840 -0.106 0.000 0.826 103 L CB -0.996 40.956 42.059 -0.179 0.000 0.941 103 L HN 0.572 nan 8.230 nan 0.000 0.451 104 K N 0.826 121.266 120.400 0.066 0.000 2.244 104 K HA -0.064 4.256 4.320 -0.000 0.000 0.200 104 K C 1.657 178.325 176.600 0.114 0.000 1.052 104 K CA 1.203 57.603 56.287 0.188 0.000 0.980 104 K CB -0.523 32.139 32.500 0.270 0.000 0.838 104 K HN 0.631 nan 8.250 nan 0.000 0.481 105 E N 0.990 121.228 120.200 0.064 0.000 2.152 105 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 105 E C 1.969 178.589 176.600 0.035 0.000 0.983 105 E CA 0.507 56.934 56.400 0.045 0.000 0.818 105 E CB -0.233 29.486 29.700 0.030 0.000 0.758 105 E HN 0.083 nan 8.360 nan 0.000 0.467 106 L N 0.974 122.213 121.223 0.027 0.000 2.044 106 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 106 L C 2.500 179.382 176.870 0.019 0.000 1.075 106 L CA 1.182 56.030 54.840 0.014 0.000 0.747 106 L CB -0.496 41.561 42.059 -0.004 0.000 0.903 106 L HN 0.360 nan 8.230 nan 0.000 0.435 107 C N -0.452 118.875 119.300 0.045 0.000 2.419 107 C HA -0.163 4.297 4.460 -0.000 0.000 0.281 107 C C 2.522 177.531 174.990 0.033 0.000 1.336 107 C CA 0.824 59.869 59.018 0.045 0.000 1.770 107 C CB -0.916 26.905 27.740 0.135 0.000 1.929 107 C HN 0.694 nan 8.230 nan 0.000 0.509 108 D N 0.883 121.311 120.400 0.046 0.000 2.088 108 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 108 D C 1.957 178.268 176.300 0.018 0.000 0.992 108 D CA 1.671 55.692 54.000 0.035 0.000 0.831 108 D CB -0.136 40.688 40.800 0.040 0.000 0.973 108 D HN 0.415 nan 8.370 nan 0.000 0.447 109 K N -0.255 120.154 120.400 0.016 0.000 2.293 109 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 109 K C 1.898 178.499 176.600 0.002 0.000 1.045 109 K CA 1.307 57.599 56.287 0.008 0.000 0.933 109 K CB -0.145 32.360 32.500 0.008 0.000 0.736 109 K HN 0.252 nan 8.250 nan 0.000 0.463 110 E N -0.003 120.196 120.200 -0.001 0.000 2.502 110 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 110 E C 0.545 177.139 176.600 -0.010 0.000 1.062 110 E CA 0.561 56.956 56.400 -0.009 0.000 0.867 110 E CB 0.193 29.883 29.700 -0.017 0.000 0.888 110 E HN 0.385 nan 8.360 nan 0.000 0.510 111 G N 0.588 109.385 108.800 -0.005 0.000 2.171 111 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.238 111 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.238 111 G C -0.415 174.479 174.900 -0.009 0.000 1.039 111 G CA 0.147 45.245 45.100 -0.005 0.000 0.759 111 G HN 0.173 nan 8.290 nan 0.000 0.501 112 L N 0.288 121.504 121.223 -0.011 0.000 2.322 112 L HA 0.829 5.169 4.340 -0.000 0.000 0.279 112 L C 0.942 177.809 176.870 -0.006 0.000 1.036 112 L CA -0.016 54.812 54.840 -0.021 0.000 0.807 112 L CB 1.521 43.554 42.059 -0.044 0.000 1.226 112 L HN 0.611 nan 8.230 nan 0.000 0.433 113 A N 1.823 124.642 122.820 -0.002 0.000 2.713 113 A HA 0.286 4.606 4.320 -0.000 0.000 0.296 113 A C 0.635 178.308 177.584 0.148 0.000 1.255 113 A CA -0.096 51.958 52.037 0.029 0.000 0.955 113 A CB -0.699 18.271 19.000 -0.050 0.000 1.149 113 A HN 0.752 nan 8.150 nan 0.000 0.538 114 T N -1.468 113.103 114.554 0.029 0.000 2.932 114 T HA 0.364 4.714 4.350 -0.000 0.000 0.312 114 T C 0.011 174.587 174.700 -0.208 0.000 1.071 114 T CA -0.161 61.865 62.100 -0.123 0.000 1.128 114 T CB 0.878 69.494 68.868 -0.419 0.000 0.984 114 T HN 0.458 nan 8.240 nan 0.000 0.549 115 R N 1.927 122.179 120.500 -0.414 0.000 2.409 115 R HA 0.518 4.858 4.340 -0.000 0.000 0.313 115 R C -1.576 174.423 176.300 -0.500 0.000 0.953 115 R CA -0.744 55.043 56.100 -0.521 0.000 0.849 115 R CB 0.775 30.304 30.300 -1.286 0.000 1.171 115 R HN 0.733 nan 8.270 nan 0.000 0.458 116 F N 5.834 125.736 119.950 -0.080 0.000 2.434 116 F HA 0.308 4.835 4.527 -0.000 0.000 0.355 116 F C 0.703 176.482 175.800 -0.034 0.000 1.115 116 F CA -1.091 56.860 58.000 -0.081 0.000 1.010 116 F CB 1.624 40.589 39.000 -0.058 0.000 1.234 116 F HN 0.305 nan 8.300 nan 0.000 0.439 117 M N 2.839 122.559 119.600 0.201 0.000 2.245 117 M HA 0.494 4.973 4.480 -0.000 0.000 0.330 117 M C -1.280 175.096 176.300 0.128 0.000 1.098 117 M CA -0.030 55.362 55.300 0.153 0.000 1.172 117 M CB 1.317 34.024 32.600 0.178 0.000 1.467 117 M HN 0.324 nan 8.290 nan 0.000 0.454 118 V N 2.959 122.925 119.914 0.086 0.000 2.472 118 V HA 0.583 4.703 4.120 -0.000 0.000 0.290 118 V C 0.123 176.242 176.094 0.042 0.000 1.037 118 V CA -0.583 61.747 62.300 0.050 0.000 0.908 118 V CB 1.453 33.299 31.823 0.038 0.000 0.985 118 V HN 0.994 nan 8.190 nan 0.000 0.454 119 A N 8.337 131.172 122.820 0.026 0.000 2.316 119 A HA 0.676 4.996 4.320 -0.000 0.000 0.311 119 A C -2.468 175.125 177.584 0.016 0.000 1.339 119 A CA -1.643 50.409 52.037 0.024 0.000 0.960 119 A CB 0.028 19.038 19.000 0.017 0.000 1.152 119 A HN 0.652 nan 8.150 nan 0.000 0.547 120 P HA 0.037 nan 4.420 nan 0.000 0.257 120 P C 1.185 178.493 177.300 0.012 0.000 1.162 120 P CA 1.662 64.771 63.100 0.015 0.000 0.762 120 P CB 0.281 31.991 31.700 0.016 0.000 0.753 121 G N 2.918 111.724 108.800 0.010 0.000 2.320 121 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.291 121 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.291 121 G C 1.112 176.018 174.900 0.010 0.000 0.994 121 G CA 0.301 45.406 45.100 0.008 0.000 0.760 121 G HN 0.469 nan 8.290 nan 0.000 0.514 122 Q N -0.253 119.553 119.800 0.010 0.000 2.311 122 Q HA 0.189 4.529 4.340 -0.000 0.000 0.203 122 Q C 1.633 177.642 176.000 0.015 0.000 0.954 122 Q CA 1.084 56.896 55.803 0.015 0.000 0.885 122 Q CB -0.156 28.588 28.738 0.011 0.000 0.963 122 Q HN 1.042 nan 8.270 nan 0.000 0.471 123 S N -1.382 114.317 115.700 -0.002 0.000 3.918 123 S HA -0.151 4.319 4.470 -0.000 0.000 0.653 123 S C 0.189 174.771 174.600 -0.030 0.000 1.661 123 S CA 0.485 58.675 58.200 -0.016 0.000 1.805 123 S CB -0.982 62.209 63.200 -0.016 0.000 0.331 123 S HN 0.347 nan 8.310 nan 0.000 1.611 124 T N -0.213 114.307 114.554 -0.056 0.000 2.893 124 T HA 0.728 5.078 4.350 -0.000 0.000 0.281 124 T C 0.435 175.093 174.700 -0.071 0.000 1.027 124 T CA 0.202 62.249 62.100 -0.088 0.000 0.953 124 T CB 1.239 70.028 68.868 -0.133 0.000 1.434 124 T HN 1.508 nan 8.240 nan 0.000 0.597 125 G N 0.365 109.088 108.800 -0.129 0.000 2.684 125 G HA2 0.520 4.480 3.960 -0.000 0.000 0.289 125 G HA3 0.520 4.480 3.960 -0.000 0.000 0.289 125 G C -0.683 174.082 174.900 -0.226 0.000 1.416 125 G CA -0.155 44.865 45.100 -0.133 0.000 1.235 125 G HN 0.760 nan 8.290 nan 0.000 0.576 126 T N -1.080 113.266 114.554 -0.347 0.000 2.598 126 T HA 0.703 5.053 4.350 -0.000 0.000 0.254 126 T C -0.991 173.550 174.700 -0.265 0.000 0.889 126 T CA -0.324 61.595 62.100 -0.301 0.000 1.091 126 T CB 1.493 70.179 68.868 -0.304 0.000 1.437 126 T HN 1.703 nan 8.240 nan 0.000 0.542 127 C N 2.418 121.654 119.300 -0.107 0.000 3.102 127 C HA 0.798 5.258 4.460 -0.000 0.000 0.363 127 C C 0.157 175.225 174.990 0.131 0.000 1.048 127 C CA -0.347 58.695 59.018 0.040 0.000 1.330 127 C CB -1.036 26.694 27.740 -0.016 0.000 1.771 127 C HN 1.094 nan 8.230 nan 0.000 0.526 128 A N 3.644 126.671 122.820 0.346 0.000 2.561 128 A HA 0.383 4.703 4.320 -0.000 0.000 0.251 128 A C 0.548 178.128 177.584 -0.007 0.000 1.062 128 A CA 0.752 52.844 52.037 0.091 0.000 0.761 128 A CB 0.243 19.158 19.000 -0.142 0.000 0.986 128 A HN 2.032 nan 8.150 nan 0.000 0.510 129 V N 6.760 126.638 119.914 -0.059 0.000 2.370 129 V HA 0.266 4.386 4.120 -0.000 0.000 0.279 129 V C -0.073 175.963 176.094 -0.096 0.000 1.280 129 V CA -0.873 61.392 62.300 -0.059 0.000 1.392 129 V CB -0.776 31.028 31.823 -0.032 0.000 1.464 129 V HN 0.686 nan 8.190 nan 0.000 0.525 130 L N 3.316 124.476 121.223 -0.105 0.000 2.517 130 L HA 0.218 4.558 4.340 -0.000 0.000 0.294 130 L C 0.663 177.495 176.870 -0.064 0.000 1.264 130 L CA 1.201 55.974 54.840 -0.112 0.000 0.839 130 L CB -0.249 41.792 42.059 -0.029 0.000 1.098 130 L HN 0.427 nan 8.230 nan 0.000 0.525 131 I N -0.346 120.191 120.570 -0.054 0.000 4.222 131 I HA 0.539 4.709 4.170 -0.000 0.000 0.237 131 I C 0.053 176.168 176.117 -0.004 0.000 0.983 131 I CA -0.659 60.625 61.300 -0.026 0.000 1.516 131 I CB 1.455 39.437 38.000 -0.030 0.000 1.243 131 I HN 0.547 nan 8.210 nan 0.000 0.394 132 N N -0.175 118.525 118.700 -0.001 0.000 3.669 132 N HA 0.138 4.878 4.740 -0.000 0.000 0.357 132 N C -0.481 175.031 175.510 0.003 0.000 1.397 132 N CA -0.378 52.677 53.050 0.009 0.000 0.725 132 N CB 0.408 38.901 38.487 0.011 0.000 2.980 132 N HN 0.435 nan 8.380 nan 0.000 0.498 133 E N 0.169 120.370 120.200 0.003 0.000 2.511 133 E HA 0.167 4.517 4.350 -0.000 0.000 0.196 133 E C 0.068 176.663 176.600 -0.009 0.000 1.066 133 E CA 0.911 57.310 56.400 -0.002 0.000 0.871 133 E CB 0.261 29.960 29.700 -0.002 0.000 0.863 133 E HN 0.312 nan 8.360 nan 0.000 0.520 134 K N -1.010 119.385 120.400 -0.008 0.000 2.163 134 K HA -0.026 4.293 4.320 -0.000 0.000 0.139 134 K C -0.706 175.890 176.600 -0.006 0.000 2.374 134 K CA -0.029 56.252 56.287 -0.010 0.000 1.245 134 K CB 0.143 32.636 32.500 -0.012 0.000 2.645 134 K HN -0.090 nan 8.250 nan 0.000 0.442 135 E N 3.866 124.065 120.200 -0.002 0.000 2.614 135 E HA -0.045 4.305 4.350 -0.000 0.000 0.245 135 E C -0.273 176.325 176.600 -0.002 0.000 1.039 135 E CA 0.540 56.941 56.400 0.001 0.000 0.948 135 E CB 0.141 29.843 29.700 0.003 0.000 0.937 135 E HN 0.018 nan 8.360 nan 0.000 0.498 136 R N 1.891 122.390 120.500 -0.003 0.000 2.643 136 R HA 0.606 4.946 4.340 -0.000 0.000 0.272 136 R C -0.078 176.217 176.300 -0.008 0.000 0.995 136 R CA -0.747 55.348 56.100 -0.009 0.000 1.032 136 R CB 1.442 31.739 30.300 -0.005 0.000 1.126 136 R HN 0.489 nan 8.270 nan 0.000 0.505 137 T N 1.807 116.353 114.554 -0.014 0.000 2.890 137 T HA 0.502 4.852 4.350 -0.000 0.000 0.295 137 T C -1.359 173.331 174.700 -0.016 0.000 0.993 137 T CA -0.708 61.383 62.100 -0.016 0.000 0.979 137 T CB 0.299 69.151 68.868 -0.026 0.000 0.967 137 T HN 0.099 nan 8.240 nan 0.000 0.441 138 L N 4.209 125.427 121.223 -0.010 0.000 2.341 138 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 138 L C 0.237 177.113 176.870 0.010 0.000 1.005 138 L CA -1.182 53.657 54.840 -0.001 0.000 0.818 138 L CB 0.651 42.713 42.059 0.005 0.000 1.259 138 L HN 0.779 nan 8.230 nan 0.000 0.418 139 C N 2.708 122.025 119.300 0.029 0.000 2.303 139 C HA 0.860 5.320 4.460 -0.000 0.000 0.326 139 C C 0.335 175.426 174.990 0.168 0.000 1.285 139 C CA 0.101 59.156 59.018 0.062 0.000 1.675 139 C CB 0.190 27.923 27.740 -0.013 0.000 2.289 139 C HN 0.982 nan 8.230 nan 0.000 0.512 140 T N 4.193 118.819 114.554 0.120 0.000 2.930 140 T HA 0.464 4.814 4.350 -0.000 0.000 0.290 140 T C -0.796 173.962 174.700 0.096 0.000 1.052 140 T CA -0.289 61.858 62.100 0.079 0.000 1.017 140 T CB 1.316 70.173 68.868 -0.019 0.000 1.137 140 T HN 0.767 nan 8.240 nan 0.000 0.511 141 H N 1.706 120.708 119.070 -0.112 0.000 2.607 141 H HA 0.309 4.865 4.556 -0.000 0.000 0.248 141 H C -1.230 174.016 175.328 -0.136 0.000 1.355 141 H CA -0.434 55.545 56.048 -0.115 0.000 1.524 141 H CB 0.201 29.858 29.762 -0.174 0.000 1.563 141 H HN 0.388 nan 8.280 nan 0.000 0.509 142 L N 4.164 125.173 121.223 -0.357 0.000 2.358 142 L HA 0.255 4.594 4.340 -0.000 0.000 0.274 142 L C 0.817 177.466 176.870 -0.369 0.000 1.136 142 L CA 0.413 55.063 54.840 -0.317 0.000 0.970 142 L CB 0.629 42.560 42.059 -0.213 0.000 1.314 142 L HN 0.881 nan 8.230 nan 0.000 0.427 143 G N 0.911 109.444 108.800 -0.445 0.000 3.462 143 G HA2 0.049 4.009 3.960 -0.000 0.000 0.168 143 G HA3 0.049 4.009 3.960 -0.000 0.000 0.168 143 G C 0.708 175.513 174.900 -0.159 0.000 1.220 143 G CA 0.595 45.517 45.100 -0.297 0.000 0.862 143 G HN 0.518 nan 8.290 nan 0.000 0.812 144 A N 0.429 123.173 122.820 -0.126 0.000 2.345 144 A HA 0.438 4.758 4.320 -0.000 0.000 0.225 144 A C 1.781 179.332 177.584 -0.055 0.000 1.243 144 A CA 1.215 53.243 52.037 -0.015 0.000 0.875 144 A CB -0.864 18.180 19.000 0.073 0.000 0.929 144 A HN 1.085 nan 8.150 nan 0.000 0.502 145 C N -3.292 115.955 119.300 -0.089 0.000 3.491 145 C HA 0.555 5.015 4.460 -0.000 0.000 0.298 145 C C 1.205 176.162 174.990 -0.054 0.000 1.424 145 C CA 0.120 59.082 59.018 -0.092 0.000 1.772 145 C CB -0.545 27.118 27.740 -0.128 0.000 2.447 145 C HN 0.490 nan 8.230 nan 0.000 0.670 146 G N 0.737 109.516 108.800 -0.036 0.000 3.818 146 G HA2 0.513 4.473 3.960 -0.000 0.000 0.338 146 G HA3 0.513 4.473 3.960 -0.000 0.000 0.338 146 G C -0.072 174.847 174.900 0.032 0.000 1.318 146 G CA 0.011 45.113 45.100 0.003 0.000 1.242 146 G HN 0.422 nan 8.290 nan 0.000 0.493 147 S N 0.532 116.273 115.700 0.069 0.000 2.653 147 S HA 0.073 4.543 4.470 -0.000 0.000 0.155 147 S C -1.228 173.460 174.600 0.147 0.000 0.868 147 S CA -0.656 57.590 58.200 0.077 0.000 0.958 147 S CB -0.436 62.792 63.200 0.047 0.000 1.694 147 S HN 0.471 nan 8.310 nan 0.000 0.550 148 F N 2.912 122.835 119.950 -0.045 0.000 2.415 148 F HA 0.663 5.190 4.527 -0.000 0.000 0.348 148 F C 0.249 176.009 175.800 -0.066 0.000 1.119 148 F CA -0.804 57.160 58.000 -0.060 0.000 1.069 148 F CB 0.603 39.553 39.000 -0.084 0.000 1.124 148 F HN 0.125 nan 8.300 nan 0.000 0.472 149 R N 7.859 128.130 120.500 -0.382 0.000 2.472 149 R HA 0.346 4.686 4.340 -0.000 0.000 0.294 149 R C -0.855 175.040 176.300 -0.675 0.000 1.243 149 R CA -0.724 55.130 56.100 -0.409 0.000 1.023 149 R CB 0.746 30.938 30.300 -0.181 0.000 1.157 149 R HN 0.728 nan 8.270 nan 0.000 0.530 150 I N 4.956 124.956 120.570 -0.950 0.000 2.996 150 I HA -0.099 4.071 4.170 -0.000 0.000 0.310 150 I C -1.673 174.201 176.117 -0.404 0.000 1.225 150 I CA -0.663 60.065 61.300 -0.953 0.000 1.442 150 I CB -0.219 37.253 38.000 -0.879 0.000 1.334 150 I HN 0.203 nan 8.210 nan 0.000 0.550 151 P HA -0.048 nan 4.420 nan 0.000 0.267 151 P C 0.584 177.954 177.300 0.116 0.000 1.200 151 P CA -0.132 62.953 63.100 -0.025 0.000 0.772 151 P CB 0.649 32.367 31.700 0.030 0.000 0.855 152 E N 1.523 121.777 120.200 0.090 0.000 2.268 152 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 152 E C 0.478 177.149 176.600 0.119 0.000 0.995 152 E CA 1.068 57.542 56.400 0.123 0.000 0.836 152 E CB 0.087 29.822 29.700 0.058 0.000 0.763 152 E HN 0.513 nan 8.360 nan 0.000 0.491 153 D N -0.277 120.181 120.400 0.097 0.000 2.388 153 D HA -0.081 4.559 4.640 -0.000 0.000 0.221 153 D C 1.769 178.088 176.300 0.032 0.000 1.133 153 D CA -0.372 53.648 54.000 0.033 0.000 0.831 153 D CB -1.132 39.699 40.800 0.051 0.000 0.962 153 D HN 0.364 nan 8.370 nan 0.000 0.502 154 W N 2.468 123.757 121.300 -0.018 0.000 2.350 154 W HA -0.227 4.433 4.660 -0.000 0.000 0.289 154 W C 0.957 177.439 176.519 -0.060 0.000 1.215 154 W CA 1.755 59.095 57.345 -0.010 0.000 1.236 154 W CB -1.495 27.925 29.460 -0.068 0.000 1.130 154 W HN 0.024 nan 8.180 nan 0.000 0.541 155 T N -1.217 112.554 114.554 -1.306 0.000 2.915 155 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 155 T C 1.590 176.038 174.700 -0.420 0.000 1.071 155 T CA 2.027 63.317 62.100 -1.349 0.000 1.132 155 T CB -0.949 67.415 68.868 -0.840 0.000 0.878 155 T HN 0.101 nan 8.240 nan 0.000 0.479 156 T N 1.210 115.650 114.554 -0.190 0.000 2.857 156 T HA 0.126 4.476 4.350 -0.000 0.000 0.266 156 T C 1.274 175.998 174.700 0.039 0.000 1.048 156 T CA 0.780 62.859 62.100 -0.034 0.000 1.139 156 T CB -0.527 68.350 68.868 0.015 0.000 0.874 156 T HN 0.465 nan 8.240 nan 0.000 0.455 157 F N 1.849 121.780 119.950 -0.032 0.000 2.293 157 F HA 0.107 4.634 4.527 -0.000 0.000 0.300 157 F C 2.079 177.940 175.800 0.102 0.000 1.086 157 F CA 0.976 59.021 58.000 0.074 0.000 1.375 157 F CB -0.039 39.067 39.000 0.177 0.000 1.045 157 F HN 0.132 nan 8.300 nan 0.000 0.516 158 A N -0.514 122.342 122.820 0.060 0.000 2.390 158 A HA 0.185 4.505 4.320 -0.000 0.000 0.232 158 A C 0.999 178.530 177.584 -0.089 0.000 1.233 158 A CA 0.341 52.354 52.037 -0.040 0.000 0.907 158 A CB -1.035 17.722 19.000 -0.405 0.000 0.967 158 A HN 0.268 nan 8.150 nan 0.000 0.512 159 S N 0.050 115.704 115.700 -0.075 0.000 3.205 159 S HA 0.332 4.801 4.470 -0.000 0.000 0.381 159 S C 1.141 175.732 174.600 -0.014 0.000 1.122 159 S CA 0.683 58.871 58.200 -0.020 0.000 1.485 159 S CB -0.629 62.558 63.200 -0.023 0.000 1.058 159 S HN 1.802 nan 8.310 nan 0.000 0.570 160 G N 2.013 110.822 108.800 0.014 0.000 2.545 160 G HA2 0.101 4.061 3.960 -0.000 0.000 0.195 160 G HA3 0.101 4.061 3.960 -0.000 0.000 0.195 160 G C 0.290 175.184 174.900 -0.010 0.000 1.009 160 G CA -0.216 44.885 45.100 0.002 0.000 0.703 160 G HN 1.651 nan 8.290 nan 0.000 0.479 161 A N 0.252 123.042 122.820 -0.051 0.000 2.498 161 A HA 0.676 4.996 4.320 -0.000 0.000 0.239 161 A C 1.173 178.648 177.584 -0.181 0.000 1.068 161 A CA 0.939 52.888 52.037 -0.146 0.000 0.766 161 A CB 0.275 19.130 19.000 -0.243 0.000 1.003 161 A HN 0.861 nan 8.150 nan 0.000 0.497 162 L N 1.833 122.964 121.223 -0.154 0.000 2.920 162 L HA 0.266 4.606 4.340 -0.000 0.000 0.257 162 L C -0.375 176.513 176.870 0.030 0.000 1.150 162 L CA 0.113 54.957 54.840 0.006 0.000 0.959 162 L CB 0.228 42.323 42.059 0.060 0.000 1.321 162 L HN 0.592 nan 8.230 nan 0.000 0.555 163 I N 0.455 120.950 120.570 -0.125 0.000 2.428 163 I HA 0.259 4.429 4.170 -0.000 0.000 0.279 163 I C -0.880 175.263 176.117 0.044 0.000 1.040 163 I CA -0.208 61.125 61.300 0.054 0.000 1.171 163 I CB 0.557 38.600 38.000 0.071 0.000 1.312 163 I HN -0.101 nan 8.210 nan 0.000 0.470 164 F N 5.775 125.951 119.950 0.376 0.000 2.399 164 F HA 0.519 5.046 4.527 -0.000 0.000 0.334 164 F C -0.012 176.018 175.800 0.384 0.000 1.097 164 F CA -0.366 57.928 58.000 0.490 0.000 1.076 164 F CB 1.266 40.641 39.000 0.623 0.000 1.162 164 F HN 0.357 nan 8.300 nan 0.000 0.495 165 Y N 1.397 121.923 120.300 0.377 0.000 2.670 165 Y HA 0.803 5.353 4.550 -0.000 0.000 0.334 165 Y C -1.638 174.351 175.900 0.149 0.000 1.185 165 Y CA -1.510 56.634 58.100 0.074 0.000 1.053 165 Y CB 1.735 40.251 38.460 0.093 0.000 1.298 165 Y HN 0.864 nan 8.280 nan 0.000 0.459 166 A N 1.732 123.924 122.820 -1.046 0.000 2.592 166 A HA 0.475 4.795 4.320 -0.000 0.000 0.300 166 A C -1.467 175.658 177.584 -0.765 0.000 0.994 166 A CA -0.182 51.403 52.037 -0.753 0.000 0.707 166 A CB 0.586 19.500 19.000 -0.143 0.000 1.273 166 A HN 0.866 nan 8.150 nan 0.000 0.413 167 T N 0.936 115.219 114.554 -0.451 0.000 2.889 167 T HA 0.512 4.862 4.350 -0.000 0.000 0.291 167 T C 1.548 176.191 174.700 -0.094 0.000 0.995 167 T CA 0.563 62.570 62.100 -0.155 0.000 1.092 167 T CB 0.888 69.829 68.868 0.121 0.000 0.954 167 T HN 1.918 nan 8.240 nan 0.000 0.506 168 A N 4.066 126.786 122.820 -0.166 0.000 2.139 168 A HA -0.079 4.241 4.320 -0.000 0.000 0.221 168 A C 1.744 179.143 177.584 -0.309 0.000 1.159 168 A CA 1.443 53.331 52.037 -0.247 0.000 0.662 168 A CB -1.083 17.715 19.000 -0.338 0.000 0.796 168 A HN 1.010 nan 8.150 nan 0.000 0.463 169 Y N 0.371 120.580 120.300 -0.151 0.000 2.193 169 Y HA -0.251 4.299 4.550 0.000 0.000 0.285 169 Y C 2.873 178.728 175.900 -0.074 0.000 1.166 169 Y CA 1.799 59.860 58.100 -0.066 0.000 1.181 169 Y CB -0.825 37.642 38.460 0.011 0.000 0.976 169 Y HN 0.331 nan 8.280 nan 0.000 0.520 170 T N 0.906 115.496 114.554 0.060 0.000 2.718 170 T HA -0.286 4.064 4.350 -0.000 0.000 0.266 170 T C 1.885 176.532 174.700 -0.088 0.000 1.033 170 T CA 1.777 63.874 62.100 -0.004 0.000 1.151 170 T CB -0.623 68.229 68.868 -0.027 0.000 0.853 170 T HN 0.313 nan 8.240 nan 0.000 0.466 171 L N 0.389 121.462 121.223 -0.249 0.000 2.012 171 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 171 L C 2.910 179.467 176.870 -0.521 0.000 1.073 171 L CA 1.436 55.935 54.840 -0.568 0.000 0.748 171 L CB -1.525 39.854 42.059 -1.133 0.000 0.891 171 L HN 0.257 nan 8.230 nan 0.000 0.431 172 T N -0.263 114.148 114.554 -0.238 0.000 2.736 172 T HA -0.336 4.014 4.350 -0.000 0.000 0.265 172 T C 1.670 176.470 174.700 0.166 0.000 1.031 172 T CA 1.847 64.053 62.100 0.176 0.000 1.155 172 T CB -0.111 68.954 68.868 0.329 0.000 0.849 172 T HN 0.566 nan 8.240 nan 0.000 0.471 173 A N -0.472 122.393 122.820 0.075 0.000 1.908 173 A HA 0.370 4.690 4.320 -0.000 0.000 0.217 173 A C 1.382 179.026 177.584 0.100 0.000 1.378 173 A CA 1.228 53.315 52.037 0.082 0.000 0.613 173 A CB -0.196 18.838 19.000 0.058 0.000 1.053 173 A HN 0.488 nan 8.150 nan 0.000 0.484 174 T N -1.304 113.276 114.554 0.044 0.000 3.237 174 T HA 0.481 4.831 4.350 -0.000 0.000 0.319 174 T C -2.955 171.734 174.700 -0.019 0.000 1.037 174 T CA -1.266 60.861 62.100 0.045 0.000 1.048 174 T CB 1.806 70.687 68.868 0.023 0.000 1.081 174 T HN 0.023 nan 8.240 nan 0.000 0.455 175 P HA 0.109 nan 4.420 nan 0.000 0.261 175 P C 0.725 177.994 177.300 -0.051 0.000 1.297 175 P CA 0.284 63.349 63.100 -0.058 0.000 0.757 175 P CB -0.060 31.630 31.700 -0.016 0.000 1.149 176 K N 0.421 120.787 120.400 -0.057 0.000 1.984 176 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 176 K C 1.781 178.298 176.600 -0.140 0.000 1.046 176 K CA 1.586 57.823 56.287 -0.083 0.000 0.934 176 K CB -0.501 31.950 32.500 -0.083 0.000 0.717 176 K HN 0.105 nan 8.250 nan 0.000 0.438 177 N N 0.919 119.512 118.700 -0.177 0.000 2.020 177 N HA -0.263 4.477 4.740 -0.000 0.000 0.200 177 N C 1.662 177.043 175.510 -0.215 0.000 1.054 177 N CA 1.986 54.881 53.050 -0.258 0.000 0.874 177 N CB -0.528 37.852 38.487 -0.178 0.000 1.075 177 N HN 0.235 nan 8.380 nan 0.000 0.446 178 A N 0.695 123.451 122.820 -0.106 0.000 2.225 178 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 178 A C 1.863 179.374 177.584 -0.121 0.000 1.164 178 A CA 0.725 52.741 52.037 -0.034 0.000 0.710 178 A CB -0.684 18.339 19.000 0.039 0.000 0.780 178 A HN 0.443 nan 8.150 nan 0.000 0.473 179 L N -0.763 120.378 121.223 -0.137 0.000 2.200 179 L HA 0.101 4.441 4.340 -0.000 0.000 0.200 179 L C 1.821 178.591 176.870 -0.166 0.000 1.072 179 L CA 2.341 57.104 54.840 -0.128 0.000 0.787 179 L CB -0.858 41.157 42.059 -0.073 0.000 0.957 179 L HN 0.512 nan 8.230 nan 0.000 0.459 180 E N 0.087 120.187 120.200 -0.167 0.000 2.502 180 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 180 E C 1.514 178.036 176.600 -0.130 0.000 1.062 180 E CA 0.393 56.719 56.400 -0.124 0.000 0.867 180 E CB 0.254 29.868 29.700 -0.143 0.000 0.888 180 E HN 0.428 nan 8.360 nan 0.000 0.510 181 V N 0.337 120.085 119.914 -0.276 0.000 2.685 181 V HA 0.123 4.243 4.120 -0.000 0.000 0.244 181 V C 2.098 177.995 176.094 -0.328 0.000 1.054 181 V CA 1.267 63.392 62.300 -0.293 0.000 1.076 181 V CB 0.333 31.998 31.823 -0.262 0.000 0.725 181 V HN 0.436 nan 8.190 nan 0.000 0.467 182 A N 0.281 122.739 122.820 -0.604 0.000 2.238 182 A HA 0.301 4.621 4.320 -0.000 0.000 0.210 182 A C 2.134 179.516 177.584 -0.337 0.000 1.179 182 A CA 1.026 52.646 52.037 -0.696 0.000 0.827 182 A CB -0.399 17.849 19.000 -1.254 0.000 0.856 182 A HN 0.478 nan 8.150 nan 0.000 0.488 183 G N -1.492 107.144 108.800 -0.274 0.000 2.453 183 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.215 183 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.215 183 G C 1.400 176.262 174.900 -0.064 0.000 1.147 183 G CA 1.044 45.990 45.100 -0.256 0.000 0.802 183 G HN 0.613 nan 8.290 nan 0.000 0.535 184 Y N 1.412 121.633 120.300 -0.132 0.000 2.201 184 Y HA 0.308 4.858 4.550 -0.000 0.000 0.292 184 Y C 2.869 178.655 175.900 -0.190 0.000 1.119 184 Y CA 1.194 59.233 58.100 -0.102 0.000 1.127 184 Y CB -0.136 38.325 38.460 0.001 0.000 1.019 184 Y HN 0.194 nan 8.280 nan 0.000 0.514 185 A N 0.206 123.053 122.820 0.045 0.000 1.997 185 A HA -0.351 3.969 4.320 -0.000 0.000 0.221 185 A C 1.957 179.513 177.584 -0.047 0.000 1.172 185 A CA 2.292 54.160 52.037 -0.280 0.000 0.645 185 A CB -1.524 17.151 19.000 -0.542 0.000 0.813 185 A HN 0.860 nan 8.150 nan 0.000 0.454 186 H N -1.269 117.721 119.070 -0.133 0.000 2.470 186 H HA 0.140 4.696 4.556 -0.000 0.000 0.289 186 H C 2.040 177.311 175.328 -0.094 0.000 1.033 186 H CA 1.291 57.286 56.048 -0.087 0.000 1.331 186 H CB -0.370 29.329 29.762 -0.105 0.000 1.414 186 H HN 0.315 nan 8.280 nan 0.000 0.545 187 G N 1.521 110.238 108.800 -0.137 0.000 2.440 187 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.218 187 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.218 187 G C 0.813 175.578 174.900 -0.226 0.000 1.154 187 G CA 1.257 46.230 45.100 -0.211 0.000 0.767 187 G HN 0.655 nan 8.290 nan 0.000 0.552 188 I N -4.373 116.079 120.570 -0.196 0.000 2.007 188 I HA 0.156 4.326 4.170 -0.000 0.000 0.317 188 I C -2.761 173.344 176.117 -0.020 0.000 2.733 188 I CA -0.987 60.242 61.300 -0.118 0.000 0.967 188 I CB 1.019 38.965 38.000 -0.089 0.000 2.035 188 I HN -0.057 nan 8.210 nan 0.000 0.695 189 P HA 0.231 nan 4.420 nan 0.000 0.268 189 P C -0.213 177.101 177.300 0.023 0.000 1.329 189 P CA 0.753 63.858 63.100 0.007 0.000 0.899 189 P CB -0.104 31.614 31.700 0.030 0.000 1.378 190 N N -2.519 116.217 118.700 0.060 0.000 3.718 190 N HA -0.048 4.692 4.740 -0.000 0.000 0.172 190 N C -0.095 175.496 175.510 0.135 0.000 0.951 190 N CA 0.463 53.554 53.050 0.067 0.000 2.341 190 N CB -2.221 36.289 38.487 0.038 0.000 1.165 190 N HN 0.082 nan 8.380 nan 0.000 0.703 191 A N 0.854 123.807 122.820 0.222 0.000 2.227 191 A HA 0.675 4.995 4.320 -0.000 0.000 0.279 191 A C 0.341 178.136 177.584 0.352 0.000 1.367 191 A CA 0.455 52.706 52.037 0.357 0.000 0.824 191 A CB 0.080 19.529 19.000 0.749 0.000 1.214 191 A HN 0.572 nan 8.150 nan 0.000 0.514 192 I N -2.510 118.354 120.570 0.491 0.000 2.656 192 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 192 I C -1.574 174.902 176.117 0.597 0.000 1.144 192 I CA -0.291 61.266 61.300 0.429 0.000 1.038 192 I CB 1.787 39.950 38.000 0.273 0.000 1.244 192 I HN 0.520 nan 8.210 nan 0.000 0.420 193 F N 6.296 126.441 119.950 0.325 0.000 2.449 193 F HA 0.641 5.167 4.527 -0.000 0.000 0.342 193 F C -0.447 175.520 175.800 0.278 0.000 1.127 193 F CA -0.256 57.936 58.000 0.319 0.000 0.975 193 F CB 1.464 40.606 39.000 0.238 0.000 1.146 193 F HN 0.513 nan 8.300 nan 0.000 0.444 194 T N 4.991 119.274 114.554 -0.452 0.000 2.824 194 T HA 0.635 4.985 4.350 -0.000 0.000 0.282 194 T C -1.093 173.465 174.700 -0.236 0.000 0.993 194 T CA -0.772 61.235 62.100 -0.154 0.000 0.967 194 T CB 1.882 70.879 68.868 0.216 0.000 0.960 194 T HN 0.665 nan 8.240 nan 0.000 0.441 195 L N 2.595 123.832 121.223 0.023 0.000 2.370 195 L HA 0.661 5.001 4.340 -0.000 0.000 0.266 195 L C -0.712 176.300 176.870 0.237 0.000 1.002 195 L CA -0.808 54.088 54.840 0.094 0.000 0.818 195 L CB 1.915 44.066 42.059 0.153 0.000 1.325 195 L HN 0.920 nan 8.230 nan 0.000 0.418 196 N N 5.361 124.183 118.700 0.203 0.000 2.476 196 N HA 0.172 4.912 4.740 -0.000 0.000 0.257 196 N C 0.547 176.025 175.510 -0.054 0.000 0.970 196 N CA -0.858 52.288 53.050 0.160 0.000 0.938 196 N CB 1.231 39.867 38.487 0.248 0.000 1.144 196 N HN 0.720 nan 8.380 nan 0.000 0.500 197 L N 1.427 122.573 121.223 -0.127 0.000 2.356 197 L HA -0.327 4.013 4.340 -0.000 0.000 0.219 197 L C 1.233 177.908 176.870 -0.326 0.000 1.095 197 L CA 1.301 55.999 54.840 -0.237 0.000 0.784 197 L CB -1.963 39.877 42.059 -0.364 0.000 0.890 197 L HN 0.871 nan 8.230 nan 0.000 0.441 198 S N -2.027 113.481 115.700 -0.321 0.000 4.059 198 S HA -0.279 4.191 4.470 -0.000 0.000 0.624 198 S C 0.594 174.953 174.600 -0.400 0.000 2.019 198 S CA 1.220 59.115 58.200 -0.507 0.000 4.197 198 S CB -1.052 61.448 63.200 -1.167 0.000 0.215 198 S HN 0.724 nan 8.310 nan 0.000 0.609 199 A N 1.326 123.801 122.820 -0.574 0.000 2.298 199 A HA 0.713 5.033 4.320 -0.000 0.000 0.302 199 A C -2.063 175.392 177.584 -0.216 0.000 1.177 199 A CA -0.883 51.022 52.037 -0.219 0.000 0.912 199 A CB -0.265 18.783 19.000 0.081 0.000 1.331 199 A HN 0.449 nan 8.150 nan 0.000 0.504 200 P HA -0.048 nan 4.420 nan 0.000 0.219 200 P C 1.311 178.634 177.300 0.039 0.000 1.150 200 P CA 1.319 64.457 63.100 0.064 0.000 0.814 200 P CB -0.098 31.682 31.700 0.133 0.000 0.787 201 F N -0.694 119.269 119.950 0.021 0.000 2.026 201 F HA -0.238 4.289 4.527 0.000 0.000 0.296 201 F C 2.028 177.863 175.800 0.058 0.000 1.133 201 F CA 1.103 59.126 58.000 0.037 0.000 1.188 201 F CB -1.870 37.167 39.000 0.061 0.000 0.968 201 F HN -0.131 nan 8.300 nan 0.000 0.476 202 C N 1.042 119.727 119.300 -1.025 0.000 2.375 202 C HA -0.201 4.258 4.460 -0.000 0.000 0.274 202 C C 2.948 177.823 174.990 -0.192 0.000 1.190 202 C CA 1.320 59.941 59.018 -0.661 0.000 1.775 202 C CB -1.325 25.913 27.740 -0.836 0.000 2.067 202 C HN 0.578 nan 8.230 nan 0.000 0.463 203 V N 0.019 119.816 119.914 -0.194 0.000 2.216 203 V HA -0.225 3.895 4.120 -0.000 0.000 0.243 203 V C 2.376 178.474 176.094 0.007 0.000 1.044 203 V CA 2.429 64.691 62.300 -0.063 0.000 0.995 203 V CB -0.726 31.073 31.823 -0.039 0.000 0.633 203 V HN 0.559 nan 8.190 nan 0.000 0.446 204 E N -0.413 119.797 120.200 0.017 0.000 2.107 204 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 204 E C 1.276 177.890 176.600 0.024 0.000 0.982 204 E CA 0.689 57.102 56.400 0.021 0.000 0.809 204 E CB 0.046 29.754 29.700 0.013 0.000 0.756 204 E HN 0.447 nan 8.360 nan 0.000 0.459 205 L N 0.454 121.719 121.223 0.070 0.000 2.805 205 L HA 0.138 4.478 4.340 -0.000 0.000 0.237 205 L C 0.041 176.907 176.870 -0.006 0.000 1.252 205 L CA 0.467 55.342 54.840 0.058 0.000 1.064 205 L CB -0.060 42.104 42.059 0.176 0.000 1.361 205 L HN 0.157 nan 8.230 nan 0.000 0.474 206 Y N -2.380 117.921 120.300 0.001 0.000 2.856 206 Y HA 0.117 4.667 4.550 -0.000 0.000 0.252 206 Y C 1.766 177.657 175.900 -0.015 0.000 1.145 206 Y CA -0.317 57.777 58.100 -0.010 0.000 1.204 206 Y CB 0.395 38.840 38.460 -0.025 0.000 1.403 206 Y HN -0.096 nan 8.280 nan 0.000 0.462 207 K N 0.771 121.215 120.400 0.073 0.000 1.783 207 K HA -0.450 3.869 4.320 -0.000 0.000 0.115 207 K C 0.695 177.323 176.600 0.048 0.000 1.071 207 K CA 2.345 58.649 56.287 0.028 0.000 0.377 207 K CB -1.276 31.209 32.500 -0.024 0.000 0.613 207 K HN 0.413 nan 8.250 nan 0.000 0.922 208 D N -0.253 120.159 120.400 0.020 0.000 3.342 208 D HA -0.291 4.349 4.640 -0.000 0.000 0.193 208 D C 1.517 177.850 176.300 0.055 0.000 1.177 208 D CA 2.221 56.238 54.000 0.028 0.000 0.941 208 D CB -0.131 40.677 40.800 0.013 0.000 0.864 208 D HN 0.544 nan 8.370 nan 0.000 0.497 209 A N -0.347 122.531 122.820 0.095 0.000 1.887 209 A HA 0.047 4.366 4.320 -0.000 0.000 0.212 209 A C 2.092 179.717 177.584 0.068 0.000 1.198 209 A CA 0.568 52.665 52.037 0.099 0.000 0.628 209 A CB -0.261 18.841 19.000 0.170 0.000 0.847 209 A HN 0.082 nan 8.150 nan 0.000 0.449 210 M N -0.929 118.715 119.600 0.073 0.000 2.202 210 M HA -0.220 4.260 4.480 -0.000 0.000 0.262 210 M C 2.329 178.660 176.300 0.052 0.000 1.063 210 M CA 1.546 56.880 55.300 0.057 0.000 1.097 210 M CB -0.413 32.219 32.600 0.053 0.000 1.382 210 M HN 0.401 nan 8.290 nan 0.000 0.413 211 Q N -0.001 119.830 119.800 0.052 0.000 2.135 211 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 211 Q C 2.308 178.309 176.000 0.002 0.000 0.981 211 Q CA 2.337 58.169 55.803 0.049 0.000 0.856 211 Q CB -0.288 28.498 28.738 0.081 0.000 0.902 211 Q HN 0.565 nan 8.270 nan 0.000 0.425 212 S N -1.016 114.682 115.700 -0.003 0.000 2.371 212 S HA -0.063 4.407 4.470 -0.000 0.000 0.221 212 S C 1.780 176.348 174.600 -0.054 0.000 1.036 212 S CA 0.391 58.563 58.200 -0.048 0.000 0.965 212 S CB -0.334 62.876 63.200 0.017 0.000 0.845 212 S HN 0.284 nan 8.310 nan 0.000 0.475 213 L N 1.651 122.885 121.223 0.019 0.000 1.997 213 L HA -0.049 4.291 4.340 -0.000 0.000 0.216 213 L C 2.312 179.223 176.870 0.068 0.000 1.074 213 L CA 1.618 56.489 54.840 0.051 0.000 0.763 213 L CB -1.387 40.716 42.059 0.074 0.000 0.890 213 L HN 0.322 nan 8.230 nan 0.000 0.434 214 L N -0.922 120.335 121.223 0.055 0.000 2.011 214 L HA -0.289 4.051 4.340 -0.000 0.000 0.225 214 L C 2.562 179.445 176.870 0.022 0.000 1.084 214 L CA 2.489 57.366 54.840 0.061 0.000 0.791 214 L CB -1.552 40.530 42.059 0.038 0.000 0.898 214 L HN 0.424 nan 8.230 nan 0.000 0.440 215 L N -2.868 118.300 121.223 -0.090 0.000 2.046 215 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 215 L C 1.547 178.320 176.870 -0.161 0.000 1.077 215 L CA 1.523 56.251 54.840 -0.186 0.000 0.747 215 L CB -1.251 40.634 42.059 -0.289 0.000 0.896 215 L HN 0.275 nan 8.230 nan 0.000 0.432 216 H N -0.305 118.752 119.070 -0.021 0.000 2.930 216 H HA 0.252 4.807 4.556 -0.000 0.000 0.307 216 H C -0.400 174.965 175.328 0.061 0.000 1.247 216 H CA -0.234 55.780 56.048 -0.057 0.000 1.181 216 H CB -0.203 29.448 29.762 -0.185 0.000 1.390 216 H HN 0.188 nan 8.280 nan 0.000 0.549 217 T N -0.276 114.429 114.554 0.252 0.000 2.840 217 T HA 0.115 4.465 4.350 -0.000 0.000 0.287 217 T C 0.706 175.572 174.700 0.277 0.000 0.991 217 T CA -0.639 61.700 62.100 0.399 0.000 0.964 217 T CB 0.990 70.094 68.868 0.394 0.000 0.954 217 T HN 0.455 nan 8.240 nan 0.000 0.438 218 N N 2.498 121.385 118.700 0.312 0.000 2.409 218 N HA 0.301 5.041 4.740 -0.000 0.000 0.174 218 N C -0.033 175.542 175.510 0.109 0.000 1.037 218 N CA 0.477 53.648 53.050 0.203 0.000 0.898 218 N CB 0.519 39.150 38.487 0.240 0.000 1.010 218 N HN 0.497 nan 8.380 nan 0.000 0.445 219 I N 1.407 122.018 120.570 0.068 0.000 2.466 219 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 219 I C -1.406 174.617 176.117 -0.156 0.000 1.026 219 I CA -0.816 60.406 61.300 -0.130 0.000 1.078 219 I CB 2.234 40.066 38.000 -0.280 0.000 1.249 219 I HN -0.087 nan 8.210 nan 0.000 0.429 220 L N 7.436 128.547 121.223 -0.187 0.000 2.294 220 L HA 0.526 4.866 4.340 -0.000 0.000 0.283 220 L C -1.279 175.537 176.870 -0.091 0.000 1.015 220 L CA 0.013 54.837 54.840 -0.028 0.000 0.831 220 L CB 0.721 42.867 42.059 0.145 0.000 1.217 220 L HN 0.267 nan 8.230 nan 0.000 0.420 221 F N 3.403 123.375 119.950 0.036 0.000 2.443 221 F HA 0.819 5.347 4.527 0.000 0.000 0.335 221 F C 0.918 176.647 175.800 -0.118 0.000 1.104 221 F CA 0.050 58.042 58.000 -0.012 0.000 1.013 221 F CB 2.090 41.082 39.000 -0.014 0.000 1.136 221 F HN 0.593 nan 8.300 nan 0.000 0.470 222 G N 2.599 111.409 108.800 0.016 0.000 2.321 222 G HA2 0.154 4.114 3.960 -0.000 0.000 0.296 222 G HA3 0.154 4.114 3.960 -0.000 0.000 0.296 222 G C -2.157 172.531 174.900 -0.354 0.000 1.287 222 G CA -1.049 43.818 45.100 -0.388 0.000 0.846 222 G HN 0.721 nan 8.290 nan 0.000 0.508 223 N N -1.258 117.175 118.700 -0.445 0.000 2.815 223 N HA 0.313 5.053 4.740 -0.000 0.000 0.315 223 N C 0.807 176.287 175.510 -0.048 0.000 1.320 223 N CA 0.133 53.079 53.050 -0.174 0.000 0.846 223 N CB 2.492 40.893 38.487 -0.143 0.000 1.344 223 N HN 0.645 nan 8.380 nan 0.000 0.593 224 E N 0.346 120.575 120.200 0.049 0.000 2.031 224 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 224 E C 1.531 178.121 176.600 -0.015 0.000 0.994 224 E CA 1.461 57.917 56.400 0.094 0.000 0.800 224 E CB -0.250 29.469 29.700 0.032 0.000 0.752 224 E HN 0.718 nan 8.360 nan 0.000 0.447 225 E N 0.353 120.500 120.200 -0.089 0.000 2.164 225 E HA -0.370 3.980 4.350 -0.000 0.000 0.233 225 E C 1.790 178.201 176.600 -0.316 0.000 1.073 225 E CA 2.658 58.958 56.400 -0.167 0.000 0.941 225 E CB -0.192 29.465 29.700 -0.071 0.000 0.820 225 E HN 0.439 nan 8.360 nan 0.000 0.486 226 E N -0.484 119.606 120.200 -0.184 0.000 2.230 226 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 226 E C 1.891 178.460 176.600 -0.052 0.000 0.987 226 E CA 0.648 56.976 56.400 -0.119 0.000 0.841 226 E CB -0.309 29.321 29.700 -0.116 0.000 0.783 226 E HN 0.277 nan 8.360 nan 0.000 0.481 227 F N 1.421 121.316 119.950 -0.091 0.000 2.250 227 F HA -0.082 4.446 4.527 0.001 0.000 0.301 227 F C 2.237 177.996 175.800 -0.069 0.000 1.077 227 F CA 0.848 58.812 58.000 -0.060 0.000 1.348 227 F CB -0.624 38.342 39.000 -0.057 0.000 1.040 227 F HN 0.103 nan 8.300 nan 0.000 0.509 228 A N -1.510 121.338 122.820 0.046 0.000 1.975 228 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 228 A C 1.693 179.257 177.584 -0.033 0.000 1.170 228 A CA 0.984 52.989 52.037 -0.053 0.000 0.656 228 A CB -0.700 18.203 19.000 -0.161 0.000 0.821 228 A HN 0.371 nan 8.150 nan 0.000 0.449 229 H N -1.174 117.932 119.070 0.060 0.000 2.539 229 H HA 0.171 4.727 4.556 -0.000 0.000 0.267 229 H C 1.664 177.015 175.328 0.038 0.000 0.982 229 H CA 0.954 57.023 56.048 0.036 0.000 1.146 229 H CB 0.180 29.952 29.762 0.018 0.000 1.382 229 H HN 0.510 nan 8.280 nan 0.000 0.577 230 L N -0.189 121.119 121.223 0.141 0.000 2.286 230 L HA 0.295 4.635 4.340 -0.000 0.000 0.203 230 L C 2.392 179.336 176.870 0.124 0.000 1.068 230 L CA 0.997 55.914 54.840 0.128 0.000 0.811 230 L CB -0.284 41.866 42.059 0.152 0.000 0.989 230 L HN 0.043 nan 8.230 nan 0.000 0.467 231 A N 0.033 122.924 122.820 0.119 0.000 1.902 231 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 231 A C 2.312 179.952 177.584 0.092 0.000 1.181 231 A CA 1.925 54.017 52.037 0.092 0.000 0.623 231 A CB -0.579 18.459 19.000 0.063 0.000 0.818 231 A HN 0.448 nan 8.150 nan 0.000 0.443 232 K N -0.719 119.740 120.400 0.098 0.000 2.360 232 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 232 K C 1.541 178.181 176.600 0.066 0.000 1.046 232 K CA 0.898 57.239 56.287 0.091 0.000 0.945 232 K CB -0.139 32.436 32.500 0.125 0.000 0.750 232 K HN 0.304 nan 8.250 nan 0.000 0.464 233 V N 0.375 120.328 119.914 0.065 0.000 3.052 233 V HA -0.056 4.064 4.120 -0.000 0.000 0.254 233 V C 0.201 176.272 176.094 -0.039 0.000 1.100 233 V CA 0.837 63.140 62.300 0.005 0.000 1.112 233 V CB -0.144 31.682 31.823 0.004 0.000 0.738 233 V HN 0.227 nan 8.190 nan 0.000 0.469 234 H N 0.300 119.390 119.070 0.033 0.000 2.529 234 H HA 0.412 4.968 4.556 0.000 0.000 0.348 234 H C -0.009 175.329 175.328 0.016 0.000 1.152 234 H CA -1.072 54.989 56.048 0.022 0.000 1.202 234 H CB 0.998 30.770 29.762 0.018 0.000 1.562 234 H HN 0.191 nan 8.280 nan 0.000 0.515 235 N N 3.202 122.154 118.700 0.419 0.000 2.182 235 N HA -0.026 4.714 4.740 -0.000 0.000 0.283 235 N C -0.339 175.218 175.510 0.078 0.000 1.380 235 N CA 0.814 53.969 53.050 0.175 0.000 0.874 235 N CB -0.086 38.452 38.487 0.085 0.000 1.190 235 N HN 0.302 nan 8.380 nan 0.000 0.494 236 L N 0.918 122.180 121.223 0.064 0.000 2.827 236 L HA 0.434 4.774 4.340 -0.000 0.000 0.315 236 L C -0.560 176.329 176.870 0.033 0.000 0.769 236 L CA -0.426 54.436 54.840 0.037 0.000 1.120 236 L CB -0.043 42.042 42.059 0.043 0.000 1.712 236 L HN 0.166 nan 8.230 nan 0.000 0.343 237 V N -1.565 118.362 119.914 0.023 0.000 3.187 237 V HA 0.918 5.038 4.120 -0.000 0.000 0.303 237 V C -0.870 175.232 176.094 0.013 0.000 1.529 237 V CA 0.482 62.794 62.300 0.020 0.000 1.042 237 V CB 1.799 33.633 31.823 0.018 0.000 1.089 237 V HN 2.249 nan 8.190 nan 0.000 0.471 241 K N -1.262 119.120 120.400 -0.029 0.000 1.997 241 K HA 0.400 4.720 4.320 -0.000 0.000 0.212 241 K C 2.827 179.387 176.600 -0.066 0.000 1.033 241 K CA 3.125 59.386 56.287 -0.043 0.000 0.950 241 K CB -1.776 30.712 32.500 -0.020 0.000 0.751 241 K HN 1.681 nan 8.250 nan 0.000 0.444 242 T N 0.871 115.397 114.554 -0.046 0.000 2.803 242 T HA 0.174 4.524 4.350 -0.000 0.000 0.269 242 T C 2.313 176.977 174.700 -0.061 0.000 1.052 242 T CA 2.882 64.952 62.100 -0.051 0.000 1.136 242 T CB -0.767 68.083 68.868 -0.031 0.000 0.864 242 T HN 0.768 nan 8.240 nan 0.000 0.467 243 A N 1.046 123.836 122.820 -0.051 0.000 1.862 243 A HA 0.224 4.544 4.320 -0.000 0.000 0.214 243 A C 2.920 180.464 177.584 -0.068 0.000 1.228 243 A CA 3.419 55.429 52.037 -0.046 0.000 0.665 243 A CB -1.350 17.631 19.000 -0.032 0.000 0.845 243 A HN 1.242 nan 8.150 nan 0.000 0.459 244 L N -1.224 119.949 121.223 -0.083 0.000 2.046 244 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 244 L C 3.102 179.840 176.870 -0.221 0.000 1.077 244 L CA 3.310 58.077 54.840 -0.121 0.000 0.747 244 L CB -2.338 39.648 42.059 -0.120 0.000 0.896 244 L HN 0.866 nan 8.230 nan 0.000 0.432 245 S N -0.360 115.182 115.700 -0.264 0.000 2.365 245 S HA -0.189 4.281 4.470 -0.000 0.000 0.221 245 S C 2.359 176.833 174.600 -0.210 0.000 1.037 245 S CA 3.556 61.559 58.200 -0.328 0.000 1.060 245 S CB -1.426 61.624 63.200 -0.250 0.000 0.974 245 S HN 1.033 nan 8.310 nan 0.000 0.427 246 T N 0.202 114.676 114.554 -0.133 0.000 2.995 246 T HA 0.520 4.870 4.350 -0.000 0.000 0.269 246 T C 2.095 176.746 174.700 -0.083 0.000 1.091 246 T CA 1.963 64.007 62.100 -0.093 0.000 1.128 246 T CB -0.501 68.327 68.868 -0.066 0.000 0.891 246 T HN 0.684 nan 8.240 nan 0.000 0.492 247 A N 1.455 124.223 122.820 -0.086 0.000 1.930 247 A HA 0.199 4.519 4.320 -0.000 0.000 0.215 247 A C 2.531 180.077 177.584 -0.063 0.000 1.176 247 A CA 1.754 53.753 52.037 -0.064 0.000 0.632 247 A CB -1.213 17.759 19.000 -0.048 0.000 0.819 247 A HN 0.678 nan 8.150 nan 0.000 0.445 248 N N -0.194 118.450 118.700 -0.092 0.000 2.171 248 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 248 N C 2.125 177.603 175.510 -0.054 0.000 1.021 248 N CA 2.436 55.448 53.050 -0.063 0.000 0.854 248 N CB -0.830 37.623 38.487 -0.056 0.000 0.994 248 N HN 0.754 nan 8.380 nan 0.000 0.426 249 K N 0.031 120.379 120.400 -0.086 0.000 2.097 249 K HA 0.094 4.414 4.320 -0.000 0.000 0.205 249 K C 2.322 178.897 176.600 -0.041 0.000 1.050 249 K CA 1.861 58.115 56.287 -0.055 0.000 0.938 249 K CB -1.797 30.664 32.500 -0.065 0.000 0.718 249 K HN 0.880 nan 8.250 nan 0.000 0.442 250 E N 0.474 120.644 120.200 -0.050 0.000 2.474 250 E HA -0.173 4.177 4.350 -0.000 0.000 0.207 250 E C 1.069 177.640 176.600 -0.047 0.000 1.087 250 E CA 1.531 57.903 56.400 -0.047 0.000 0.894 250 E CB -2.211 27.459 29.700 -0.050 0.000 0.827 250 E HN 1.124 nan 8.360 nan 0.000 0.575 251 H N -2.046 116.999 119.070 -0.043 0.000 2.683 251 H HA 0.744 5.300 4.556 -0.000 0.000 0.339 251 H C 1.762 177.066 175.328 -0.040 0.000 1.081 251 H CA 0.156 56.174 56.048 -0.049 0.000 1.432 251 H CB 0.404 30.130 29.762 -0.059 0.000 1.462 251 H HN 1.037 nan 8.280 nan 0.000 0.557 252 A N 1.340 124.132 122.820 -0.047 0.000 4.264 252 A HA 0.181 4.501 4.320 -0.000 0.000 0.855 252 A C 1.630 179.200 177.584 -0.023 0.000 1.351 252 A CA 4.235 56.249 52.037 -0.038 0.000 2.862 252 A CB -1.339 17.633 19.000 -0.046 0.000 1.560 252 A HN 2.644 nan 8.150 nan 0.000 0.906 253 V N -4.770 115.133 119.914 -0.018 0.000 3.784 253 V HA 0.937 5.057 4.120 -0.000 0.000 0.316 253 V C 0.101 176.208 176.094 0.021 0.000 1.660 253 V CA 0.952 63.255 62.300 0.004 0.000 0.907 253 V CB -0.085 31.744 31.823 0.011 0.000 1.022 253 V HN 2.799 nan 8.190 nan 0.000 0.480 271 A N 0.712 123.574 122.820 0.069 0.000 2.666 271 A HA 0.733 5.053 4.320 -0.000 0.000 0.312 271 A C 0.719 178.360 177.584 0.096 0.000 1.471 271 A CA 0.845 52.940 52.037 0.096 0.000 1.134 271 A CB 0.469 19.535 19.000 0.110 0.000 1.129 271 A HN 0.308 nan 8.150 nan 0.000 0.539 272 T N 1.192 115.799 114.554 0.087 0.000 2.709 272 T HA 0.327 4.677 4.350 -0.000 0.000 0.174 272 T C -0.261 174.490 174.700 0.085 0.000 0.774 272 T CA 0.216 62.364 62.100 0.080 0.000 1.309 272 T CB 0.322 69.222 68.868 0.053 0.000 2.586 272 T HN 0.481 nan 8.240 nan 0.000 0.401 273 K N 2.239 122.676 120.400 0.062 0.000 2.621 273 K HA 0.463 4.783 4.320 -0.000 0.000 0.233 273 K C -1.380 175.238 176.600 0.030 0.000 0.972 273 K CA -0.640 55.678 56.287 0.052 0.000 0.988 273 K CB 1.634 34.159 32.500 0.042 0.000 1.187 273 K HN 0.186 nan 8.250 nan 0.000 0.471 274 L N 1.320 122.557 121.223 0.022 0.000 2.376 274 L HA 0.550 4.890 4.340 -0.000 0.000 0.267 274 L C -0.150 176.700 176.870 -0.034 0.000 1.035 274 L CA -1.131 53.711 54.840 0.003 0.000 0.800 274 L CB 1.759 43.819 42.059 0.003 0.000 1.290 274 L HN 0.353 nan 8.230 nan 0.000 0.462 275 V N 2.024 121.917 119.914 -0.035 0.000 2.848 275 V HA 0.165 4.285 4.120 -0.000 0.000 0.262 275 V C -0.919 175.184 176.094 0.014 0.000 1.061 275 V CA -0.687 61.605 62.300 -0.013 0.000 0.930 275 V CB 1.875 33.646 31.823 -0.086 0.000 1.058 275 V HN 0.482 nan 8.190 nan 0.000 0.491 276 V N 6.712 126.673 119.914 0.078 0.000 2.387 276 V HA 0.556 4.676 4.120 -0.000 0.000 0.260 276 V C 0.290 176.570 176.094 0.309 0.000 1.054 276 V CA -0.027 62.362 62.300 0.148 0.000 0.967 276 V CB 1.191 33.099 31.823 0.142 0.000 1.036 276 V HN 1.033 nan 8.190 nan 0.000 0.481 277 M N 7.253 126.967 119.600 0.190 0.000 3.561 277 M HA 0.312 4.792 4.480 -0.000 0.000 0.230 277 M C 0.596 176.965 176.300 0.115 0.000 1.387 277 M CA 0.098 55.567 55.300 0.281 0.000 1.570 277 M CB -0.270 32.309 32.600 -0.036 0.000 1.057 277 M HN 0.968 nan 8.290 nan 0.000 0.607 278 T N 0.750 115.310 114.554 0.010 0.000 2.793 278 T HA 0.122 4.472 4.350 -0.000 0.000 0.289 278 T C 0.464 175.123 174.700 -0.068 0.000 0.956 278 T CA -0.018 61.991 62.100 -0.151 0.000 1.177 278 T CB 0.208 68.892 68.868 -0.306 0.000 0.897 278 T HN 0.726 nan 8.240 nan 0.000 0.533 279 R N 3.595 124.057 120.500 -0.064 0.000 4.141 279 R HA 0.406 4.746 4.340 -0.000 0.000 0.281 279 R C 1.878 178.109 176.300 -0.116 0.000 1.608 279 R CA 0.588 56.659 56.100 -0.049 0.000 1.426 279 R CB -0.542 29.751 30.300 -0.012 0.000 1.432 279 R HN 1.148 nan 8.270 nan 0.000 0.708 280 G N 0.890 109.573 108.800 -0.194 0.000 3.099 280 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.331 280 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.331 280 G C 0.806 175.451 174.900 -0.425 0.000 1.216 280 G CA 0.655 45.508 45.100 -0.412 0.000 0.977 280 G HN 0.595 nan 8.290 nan 0.000 0.600 281 H N 1.322 120.390 119.070 -0.004 0.000 2.460 281 H HA 0.173 4.729 4.556 -0.000 0.000 0.297 281 H C 1.413 176.744 175.328 0.004 0.000 1.023 281 H CA 0.294 56.343 56.048 0.002 0.000 1.321 281 H CB -0.433 29.332 29.762 0.005 0.000 1.455 281 H HN 0.416 nan 8.280 nan 0.000 0.539 282 N N 3.839 122.614 118.700 0.126 0.000 2.226 282 N HA -0.035 4.705 4.740 -0.000 0.000 0.232 282 N C -2.313 173.221 175.510 0.040 0.000 1.255 282 N CA -0.322 52.773 53.050 0.075 0.000 0.855 282 N CB -0.124 38.396 38.487 0.055 0.000 1.095 282 N HN 0.145 nan 8.380 nan 0.000 0.444 283 P HA 0.006 nan 4.420 nan 0.000 0.268 283 P C 0.223 177.536 177.300 0.022 0.000 1.205 283 P CA -0.080 63.041 63.100 0.035 0.000 0.771 283 P CB 0.500 32.224 31.700 0.039 0.000 0.858 284 V N 4.300 124.228 119.914 0.023 0.000 2.999 284 V HA 0.034 4.154 4.120 -0.000 0.000 0.307 284 V C 0.533 176.656 176.094 0.048 0.000 1.084 284 V CA 0.765 63.068 62.300 0.005 0.000 1.155 284 V CB 0.037 31.866 31.823 0.011 0.000 0.975 284 V HN 0.330 nan 8.190 nan 0.000 0.490 285 I N 3.603 124.202 120.570 0.047 0.000 2.534 285 I HA 0.685 4.855 4.170 -0.000 0.000 0.286 285 I C 0.225 176.377 176.117 0.060 0.000 1.094 285 I CA -0.282 61.050 61.300 0.053 0.000 1.055 285 I CB 0.833 38.840 38.000 0.012 0.000 1.225 285 I HN 0.739 nan 8.210 nan 0.000 0.435 286 A N 4.369 127.259 122.820 0.115 0.000 3.886 286 A HA 1.091 5.410 4.320 -0.000 0.000 0.217 286 A C -1.171 176.461 177.584 0.080 0.000 0.876 286 A CA -0.105 52.001 52.037 0.115 0.000 0.726 286 A CB 1.546 20.693 19.000 0.244 0.000 1.479 286 A HN 1.363 nan 8.150 nan 0.000 0.792 287 A N -0.550 122.312 122.820 0.070 0.000 2.541 287 A HA 0.536 4.856 4.320 -0.000 0.000 0.312 287 A C -1.125 176.405 177.584 -0.090 0.000 1.025 287 A CA -0.014 51.988 52.037 -0.059 0.000 0.887 287 A CB 0.190 19.156 19.000 -0.056 0.000 1.189 287 A HN 1.058 nan 8.150 nan 0.000 0.377 288 E N 1.149 121.211 120.200 -0.231 0.000 2.319 288 E HA 0.541 4.891 4.350 -0.000 0.000 0.268 288 E C -0.142 176.407 176.600 -0.084 0.000 1.050 288 E CA 0.010 56.324 56.400 -0.144 0.000 0.878 288 E CB 0.948 30.513 29.700 -0.226 0.000 1.066 288 E HN 0.508 nan 8.360 nan 0.000 0.406 289 Q N 2.964 122.743 119.800 -0.035 0.000 2.558 289 Q HA 0.236 4.576 4.340 -0.000 0.000 0.252 289 Q C -1.162 174.832 176.000 -0.010 0.000 1.015 289 Q CA -0.637 55.152 55.803 -0.023 0.000 0.720 289 Q CB 0.714 29.445 28.738 -0.010 0.000 1.215 289 Q HN 0.789 nan 8.270 nan 0.000 0.500 290 T N -0.182 114.360 114.554 -0.020 0.000 2.902 290 T HA 0.171 4.521 4.350 -0.000 0.000 0.301 290 T C 1.538 176.234 174.700 -0.006 0.000 1.012 290 T CA 0.160 62.252 62.100 -0.015 0.000 1.151 290 T CB 1.373 70.225 68.868 -0.027 0.000 0.946 290 T HN 0.601 nan 8.240 nan 0.000 0.542 291 A N 3.724 126.543 122.820 -0.000 0.000 1.923 291 A HA -0.288 4.032 4.320 -0.000 0.000 0.222 291 A C 1.812 179.396 177.584 0.001 0.000 1.258 291 A CA 2.352 54.391 52.037 0.003 0.000 0.670 291 A CB -1.262 17.740 19.000 0.004 0.000 0.834 291 A HN 1.013 nan 8.150 nan 0.000 0.470 292 D N -2.006 118.393 120.400 -0.003 0.000 2.390 292 D HA 0.329 4.969 4.640 -0.000 0.000 0.235 292 D C 1.110 177.408 176.300 -0.005 0.000 1.040 292 D CA 0.999 54.997 54.000 -0.003 0.000 0.923 292 D CB -0.544 40.254 40.800 -0.004 0.000 0.886 292 D HN 1.017 nan 8.370 nan 0.000 0.532 293 G N -0.786 108.011 108.800 -0.005 0.000 2.141 293 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.231 293 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.231 293 G C 0.248 175.140 174.900 -0.013 0.000 0.984 293 G CA 0.094 45.190 45.100 -0.007 0.000 0.660 293 G HN 0.379 nan 8.290 nan 0.000 0.525 294 T N 0.963 115.508 114.554 -0.016 0.000 2.749 294 T HA 0.461 4.811 4.350 -0.000 0.000 0.295 294 T C 0.455 175.137 174.700 -0.030 0.000 0.936 294 T CA -0.160 61.928 62.100 -0.021 0.000 1.060 294 T CB 2.146 71.002 68.868 -0.019 0.000 0.904 294 T HN 0.323 nan 8.240 nan 0.000 0.500 295 V N 5.844 125.739 119.914 -0.032 0.000 2.432 295 V HA 0.376 4.496 4.120 -0.000 0.000 0.271 295 V C 0.237 176.301 176.094 -0.050 0.000 1.046 295 V CA -0.185 62.089 62.300 -0.043 0.000 0.945 295 V CB 1.129 32.929 31.823 -0.039 0.000 0.992 295 V HN 0.709 nan 8.190 nan 0.000 0.471 296 V N 6.784 126.654 119.914 -0.074 0.000 2.769 296 V HA 0.788 4.908 4.120 -0.000 0.000 0.312 296 V C -0.784 175.244 176.094 -0.110 0.000 1.058 296 V CA -0.355 61.886 62.300 -0.098 0.000 0.952 296 V CB 2.191 33.924 31.823 -0.150 0.000 1.019 296 V HN 0.505 nan 8.190 nan 0.000 0.445 297 V N 4.912 124.778 119.914 -0.081 0.000 2.483 297 V HA 0.498 4.618 4.120 -0.000 0.000 0.297 297 V C -0.933 175.185 176.094 0.039 0.000 1.027 297 V CA -0.493 61.786 62.300 -0.035 0.000 0.855 297 V CB 1.468 33.284 31.823 -0.012 0.000 0.995 297 V HN 1.045 nan 8.190 nan 0.000 0.424 298 H N 4.503 123.593 119.070 0.032 0.000 2.668 298 H HA 0.485 5.041 4.556 0.000 0.000 0.303 298 H C -0.135 175.227 175.328 0.057 0.000 1.074 298 H CA -0.032 56.048 56.048 0.054 0.000 1.406 298 H CB 1.090 30.905 29.762 0.088 0.000 1.442 298 H HN 0.570 nan 8.280 nan 0.000 0.482 299 E N 3.871 124.179 120.200 0.181 0.000 2.255 299 E HA 0.293 4.643 4.350 -0.000 0.000 0.256 299 E C -1.405 175.235 176.600 0.067 0.000 0.887 299 E CA -0.850 55.610 56.400 0.100 0.000 0.782 299 E CB 1.176 30.922 29.700 0.076 0.000 1.214 299 E HN 0.419 nan 8.360 nan 0.000 0.417 300 V N 2.120 122.072 119.914 0.064 0.000 2.419 300 V HA 0.659 4.779 4.120 -0.000 0.000 0.287 300 V C 0.759 176.888 176.094 0.059 0.000 1.017 300 V CA -0.206 62.125 62.300 0.053 0.000 0.844 300 V CB 0.932 32.791 31.823 0.059 0.000 1.011 300 V HN 0.591 nan 8.190 nan 0.000 0.429 301 G N 2.808 111.637 108.800 0.048 0.000 2.060 301 G HA2 0.254 4.214 3.960 -0.000 0.000 0.260 301 G HA3 0.254 4.214 3.960 -0.000 0.000 0.260 301 G C 0.247 175.180 174.900 0.055 0.000 1.494 301 G CA 0.850 45.978 45.100 0.047 0.000 1.033 301 G HN 1.841 nan 8.290 nan 0.000 0.429 302 V N 0.329 120.277 119.914 0.056 0.000 3.266 302 V HA 0.331 4.450 4.120 -0.000 0.000 0.246 302 V C -2.550 173.577 176.094 0.055 0.000 0.914 302 V CA -0.976 61.361 62.300 0.063 0.000 1.015 302 V CB 1.689 33.555 31.823 0.070 0.000 0.975 302 V HN 0.463 nan 8.190 nan 0.000 0.512 303 P HA 0.201 nan 4.420 nan 0.000 0.262 303 P C -0.565 176.755 177.300 0.034 0.000 1.455 303 P CA 0.531 63.651 63.100 0.033 0.000 1.217 303 P CB 0.248 31.963 31.700 0.026 0.000 1.625 304 V N 4.564 124.500 119.914 0.037 0.000 2.266 304 V HA 0.103 4.223 4.120 -0.000 0.000 0.271 304 V C 0.472 176.579 176.094 0.022 0.000 1.032 304 V CA -0.844 61.477 62.300 0.035 0.000 0.806 304 V CB 1.431 33.286 31.823 0.054 0.000 1.052 304 V HN 0.231 nan 8.190 nan 0.000 0.449 305 V N 2.365 122.288 119.914 0.015 0.000 2.356 305 V HA 0.945 5.065 4.120 -0.000 0.000 0.258 305 V C 0.277 176.374 176.094 0.005 0.000 1.065 305 V CA -0.021 62.283 62.300 0.007 0.000 0.935 305 V CB 0.188 32.014 31.823 0.005 0.000 1.061 305 V HN 0.934 nan 8.190 nan 0.000 0.484 306 A N 3.735 126.556 122.820 0.001 0.000 2.586 306 A HA 1.006 5.326 4.320 -0.000 0.000 0.290 306 A C -0.215 177.364 177.584 -0.007 0.000 1.086 306 A CA -0.204 51.832 52.037 -0.001 0.000 0.665 306 A CB 1.170 20.173 19.000 0.006 0.000 1.279 306 A HN 1.727 nan 8.150 nan 0.000 0.423 307 A N -0.460 122.354 122.820 -0.009 0.000 3.944 307 A HA 0.680 5.000 4.320 -0.000 0.000 0.151 307 A C 0.763 178.341 177.584 -0.010 0.000 1.301 307 A CA 0.440 52.470 52.037 -0.012 0.000 1.020 307 A CB -0.453 18.539 19.000 -0.014 0.000 1.627 307 A HN 0.877 nan 8.150 nan 0.000 0.661 308 E N 0.470 120.664 120.200 -0.010 0.000 2.401 308 E HA -0.221 4.129 4.350 -0.000 0.000 0.204 308 E C 0.577 177.173 176.600 -0.006 0.000 1.036 308 E CA 1.085 57.481 56.400 -0.007 0.000 0.856 308 E CB -0.365 29.334 29.700 -0.002 0.000 0.770 308 E HN 0.416 nan 8.360 nan 0.000 0.527 309 K N 1.285 121.678 120.400 -0.011 0.000 3.077 309 K HA -0.004 4.316 4.320 -0.000 0.000 0.269 309 K C 0.292 176.893 176.600 0.001 0.000 0.973 309 K CA 0.005 56.283 56.287 -0.014 0.000 1.162 309 K CB -0.081 32.405 32.500 -0.024 0.000 1.079 309 K HN 0.119 nan 8.250 nan 0.000 0.456 310 I N -2.100 118.476 120.570 0.009 0.000 4.442 310 I HA 0.219 4.389 4.170 -0.000 0.000 0.209 310 I C 0.482 176.614 176.117 0.024 0.000 1.016 310 I CA -1.084 60.231 61.300 0.025 0.000 1.579 310 I CB -0.308 37.718 38.000 0.045 0.000 1.300 310 I HN -0.256 nan 8.210 nan 0.000 0.409 311 V N 3.011 122.947 119.914 0.037 0.000 3.865 311 V HA -0.149 3.971 4.120 -0.000 0.000 0.463 311 V C -0.420 175.689 176.094 0.026 0.000 0.682 311 V CA 1.195 63.514 62.300 0.032 0.000 1.913 311 V CB -1.435 30.401 31.823 0.022 0.000 2.326 311 V HN 1.050 nan 8.190 nan 0.000 0.496 312 D N 2.358 122.776 120.400 0.030 0.000 4.466 312 D HA -0.041 4.599 4.640 -0.000 0.000 0.145 312 D C 1.215 177.536 176.300 0.035 0.000 1.005 312 D CA 0.725 54.743 54.000 0.031 0.000 1.051 312 D CB -0.365 40.444 40.800 0.015 0.000 1.378 312 D HN 0.812 nan 8.370 nan 0.000 0.747 313 T N -1.668 112.907 114.554 0.035 0.000 2.751 313 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 313 T C 1.523 176.247 174.700 0.040 0.000 1.045 313 T CA 1.759 63.876 62.100 0.027 0.000 1.142 313 T CB -0.118 68.767 68.868 0.027 0.000 0.851 313 T HN 0.318 nan 8.240 nan 0.000 0.474 314 N N 2.095 120.834 118.700 0.064 0.000 2.220 314 N HA 0.064 4.804 4.740 -0.000 0.000 0.193 314 N C 2.385 177.975 175.510 0.133 0.000 1.052 314 N CA 0.962 54.067 53.050 0.093 0.000 0.898 314 N CB -1.378 37.166 38.487 0.095 0.000 1.080 314 N HN 0.469 nan 8.380 nan 0.000 0.467 315 G N 0.687 109.598 108.800 0.184 0.000 2.950 315 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.225 315 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.225 315 G C 1.339 176.303 174.900 0.107 0.000 1.069 315 G CA 1.721 47.006 45.100 0.308 0.000 0.716 315 G HN 0.611 nan 8.290 nan 0.000 0.644 316 A N -0.531 122.320 122.820 0.052 0.000 2.140 316 A HA 0.510 4.830 4.320 -0.000 0.000 0.209 316 A C 2.467 180.095 177.584 0.074 0.000 1.181 316 A CA 1.308 53.349 52.037 0.007 0.000 0.824 316 A CB -0.058 18.939 19.000 -0.005 0.000 0.879 316 A HN 0.498 nan 8.150 nan 0.000 0.480 317 G N -0.474 108.378 108.800 0.087 0.000 2.603 317 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.214 317 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.214 317 G C 0.811 175.781 174.900 0.117 0.000 1.140 317 G CA 0.925 46.075 45.100 0.083 0.000 0.800 317 G HN 0.367 nan 8.290 nan 0.000 0.533 318 D N 0.531 121.031 120.400 0.167 0.000 2.289 318 D HA 0.178 4.818 4.640 -0.000 0.000 0.207 318 D C 2.590 179.049 176.300 0.265 0.000 0.966 318 D CA 0.817 54.940 54.000 0.204 0.000 0.868 318 D CB 0.153 41.159 40.800 0.344 0.000 0.943 318 D HN 0.274 nan 8.370 nan 0.000 0.514 319 A N 0.037 122.992 122.820 0.225 0.000 1.855 319 A HA -0.053 4.267 4.320 -0.000 0.000 0.213 319 A C 2.009 179.649 177.584 0.093 0.000 1.195 319 A CA 0.513 52.618 52.037 0.113 0.000 0.610 319 A CB -1.017 17.955 19.000 -0.046 0.000 0.837 319 A HN 0.245 nan 8.150 nan 0.000 0.444 320 F N 1.040 120.991 119.950 0.001 0.000 2.087 320 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 320 F C 2.168 177.968 175.800 -0.000 0.000 1.100 320 F CA 2.275 60.300 58.000 0.041 0.000 1.226 320 F CB -0.345 38.694 39.000 0.066 0.000 0.983 320 F HN 0.029 nan 8.300 nan 0.000 0.479 321 V N 0.556 120.394 119.914 -0.127 0.000 2.469 321 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 321 V C 2.657 178.509 176.094 -0.403 0.000 1.064 321 V CA 1.828 63.721 62.300 -0.679 0.000 1.066 321 V CB -1.551 29.641 31.823 -1.051 0.000 0.667 321 V HN 0.612 nan 8.190 nan 0.000 0.461 322 G N 0.035 108.732 108.800 -0.171 0.000 2.453 322 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 322 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 322 G C 1.627 176.515 174.900 -0.019 0.000 1.201 322 G CA 0.863 45.921 45.100 -0.069 0.000 0.784 322 G HN 0.566 nan 8.290 nan 0.000 0.545 323 G N -0.077 108.703 108.800 -0.033 0.000 2.408 323 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 323 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 323 G C 1.641 176.553 174.900 0.020 0.000 1.150 323 G CA 0.580 45.682 45.100 0.002 0.000 0.776 323 G HN 0.349 nan 8.290 nan 0.000 0.542 324 F N 1.053 120.866 119.950 -0.229 0.000 2.161 324 F HA -0.032 4.495 4.527 -0.001 0.000 0.300 324 F C 2.257 178.050 175.800 -0.012 0.000 1.089 324 F CA 1.150 59.045 58.000 -0.176 0.000 1.282 324 F CB 0.163 39.021 39.000 -0.236 0.000 1.010 324 F HN 0.038 nan 8.300 nan 0.000 0.485 325 L N -1.611 119.731 121.223 0.199 0.000 2.567 325 L HA -0.046 4.294 4.340 -0.000 0.000 0.225 325 L C 1.593 178.522 176.870 0.099 0.000 1.119 325 L CA 0.088 55.013 54.840 0.141 0.000 0.871 325 L CB -0.818 41.260 42.059 0.033 0.000 1.036 325 L HN 0.215 nan 8.230 nan 0.000 0.459 326 Y N 1.487 121.772 120.300 -0.025 0.000 2.222 326 Y HA 0.200 4.750 4.550 -0.000 0.000 0.290 326 Y C 2.296 178.167 175.900 -0.050 0.000 1.123 326 Y CA 1.021 59.099 58.100 -0.037 0.000 1.120 326 Y CB -0.589 37.838 38.460 -0.054 0.000 1.060 326 Y HN -0.029 nan 8.280 nan 0.000 0.508 327 G N 0.412 109.203 108.800 -0.015 0.000 2.708 327 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.210 327 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.210 327 G C 1.318 176.071 174.900 -0.245 0.000 1.141 327 G CA 0.801 45.770 45.100 -0.219 0.000 0.788 327 G HN 0.439 nan 8.290 nan 0.000 0.531 328 L N 1.103 122.220 121.223 -0.176 0.000 2.249 328 L HA 0.152 4.492 4.340 -0.000 0.000 0.207 328 L C 2.734 179.541 176.870 -0.104 0.000 1.090 328 L CA 1.863 56.644 54.840 -0.097 0.000 0.802 328 L CB -0.010 42.074 42.059 0.042 0.000 0.947 328 L HN 0.203 nan 8.230 nan 0.000 0.453 329 S N -1.916 113.684 115.700 -0.167 0.000 2.575 329 S HA 0.098 4.568 4.470 -0.000 0.000 0.215 329 S C 0.756 175.211 174.600 -0.242 0.000 0.966 329 S CA -0.225 57.880 58.200 -0.158 0.000 0.911 329 S CB -0.175 62.936 63.200 -0.149 0.000 0.780 329 S HN 0.544 nan 8.310 nan 0.000 0.514 330 Q N 0.593 120.187 119.800 -0.343 0.000 2.965 330 Q HA 0.467 4.807 4.340 -0.000 0.000 0.288 330 Q C 0.597 176.473 176.000 -0.208 0.000 0.974 330 Q CA -0.048 55.559 55.803 -0.326 0.000 0.849 330 Q CB 0.894 29.356 28.738 -0.459 0.000 1.280 330 Q HN 0.535 nan 8.270 nan 0.000 0.441 331 G N 2.491 111.210 108.800 -0.136 0.000 2.358 331 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.224 331 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.224 331 G C 0.148 174.997 174.900 -0.085 0.000 1.073 331 G CA 0.358 45.401 45.100 -0.094 0.000 0.635 331 G HN 0.624 nan 8.290 nan 0.000 0.509 332 K N -1.760 118.572 120.400 -0.113 0.000 1.857 332 K HA 0.173 4.493 4.320 -0.000 0.000 0.673 332 K C -0.512 176.032 176.600 -0.094 0.000 2.567 332 K CA 1.371 57.596 56.287 -0.104 0.000 1.857 332 K CB -1.355 31.113 32.500 -0.054 0.000 2.792 332 K HN 1.685 nan 8.250 nan 0.000 0.151 333 T N 1.122 115.616 114.554 -0.100 0.000 3.609 333 T HA 0.159 4.509 4.350 -0.000 0.000 0.422 333 T C 0.806 175.445 174.700 -0.102 0.000 1.055 333 T CA -0.337 61.722 62.100 -0.068 0.000 1.036 333 T CB 0.060 68.889 68.868 -0.065 0.000 1.350 333 T HN 1.658 nan 8.240 nan 0.000 0.425 334 V N 3.367 123.303 119.914 0.036 0.000 2.258 334 V HA -0.353 3.767 4.120 -0.000 0.000 0.252 334 V C 2.201 178.080 176.094 -0.358 0.000 1.039 334 V CA 2.069 64.412 62.300 0.071 0.000 1.060 334 V CB -0.811 31.230 31.823 0.364 0.000 0.690 334 V HN 0.891 nan 8.190 nan 0.000 0.482 335 K N -0.964 119.108 120.400 -0.547 0.000 2.155 335 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 335 K C 2.499 178.983 176.600 -0.193 0.000 1.052 335 K CA 1.200 57.275 56.287 -0.353 0.000 0.948 335 K CB -0.317 32.021 32.500 -0.269 0.000 0.728 335 K HN 0.551 nan 8.250 nan 0.000 0.448 336 Q N 0.723 120.415 119.800 -0.179 0.000 1.956 336 Q HA -0.213 4.127 4.340 -0.000 0.000 0.208 336 Q C 2.395 178.268 176.000 -0.211 0.000 0.998 336 Q CA 2.063 57.777 55.803 -0.147 0.000 0.855 336 Q CB -0.708 27.960 28.738 -0.116 0.000 0.928 336 Q HN 0.415 nan 8.270 nan 0.000 0.418 337 C N 0.274 119.355 119.300 -0.366 0.000 2.413 337 C HA -0.120 4.339 4.460 -0.000 0.000 0.276 337 C C 2.765 177.389 174.990 -0.609 0.000 1.236 337 C CA 0.483 59.132 59.018 -0.615 0.000 1.735 337 C CB -1.421 25.581 27.740 -1.230 0.000 2.031 337 C HN 0.456 nan 8.230 nan 0.000 0.474 338 I N 0.894 121.205 120.570 -0.431 0.000 2.315 338 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 338 I C 2.705 178.942 176.117 0.201 0.000 1.117 338 I CA 1.535 62.933 61.300 0.163 0.000 1.404 338 I CB -0.500 37.763 38.000 0.437 0.000 1.071 338 I HN 0.402 nan 8.210 nan 0.000 0.419 339 M N -0.208 119.411 119.600 0.032 0.000 2.619 339 M HA -0.135 4.345 4.480 -0.000 0.000 0.251 339 M C 2.200 178.516 176.300 0.027 0.000 1.106 339 M CA 1.144 56.474 55.300 0.048 0.000 1.086 339 M CB -0.255 32.345 32.600 0.001 0.000 1.465 339 M HN 0.452 nan 8.290 nan 0.000 0.506 340 C N 0.158 119.442 119.300 -0.028 0.000 2.519 340 C HA 0.223 4.683 4.460 -0.000 0.000 0.281 340 C C 2.674 177.654 174.990 -0.018 0.000 1.331 340 C CA 1.009 60.007 59.018 -0.034 0.000 1.725 340 C CB -1.286 26.419 27.740 -0.058 0.000 2.079 340 C HN 0.664 nan 8.230 nan 0.000 0.496 341 G N 0.418 109.189 108.800 -0.049 0.000 2.498 341 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 341 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 341 G C 1.437 176.435 174.900 0.163 0.000 1.119 341 G CA 0.853 45.947 45.100 -0.010 0.000 0.766 341 G HN 0.796 nan 8.290 nan 0.000 0.552 342 N N 0.796 119.619 118.700 0.204 0.000 2.104 342 N HA -0.103 4.636 4.740 -0.000 0.000 0.190 342 N C 2.113 177.676 175.510 0.088 0.000 1.024 342 N CA 0.894 54.055 53.050 0.184 0.000 0.853 342 N CB -0.113 38.469 38.487 0.158 0.000 1.008 342 N HN 0.351 nan 8.380 nan 0.000 0.424 343 A N -0.472 122.374 122.820 0.043 0.000 2.327 343 A HA 0.154 4.474 4.320 -0.000 0.000 0.228 343 A C 1.705 179.271 177.584 -0.029 0.000 1.275 343 A CA -0.080 51.959 52.037 0.003 0.000 0.875 343 A CB -0.267 18.727 19.000 -0.010 0.000 0.925 343 A HN 0.378 nan 8.150 nan 0.000 0.493 344 C N -2.196 117.095 119.300 -0.016 0.000 2.520 344 C HA 0.343 4.803 4.460 -0.000 0.000 0.291 344 C C 3.072 178.010 174.990 -0.088 0.000 1.364 344 C CA 0.869 59.851 59.018 -0.060 0.000 1.781 344 C CB -0.443 27.276 27.740 -0.035 0.000 2.171 344 C HN 0.717 nan 8.230 nan 0.000 0.516 345 A N 0.453 123.260 122.820 -0.021 0.000 1.874 345 A HA -0.173 4.146 4.320 -0.000 0.000 0.214 345 A C 2.089 179.651 177.584 -0.036 0.000 1.189 345 A CA 1.587 53.603 52.037 -0.034 0.000 0.615 345 A CB -0.963 18.068 19.000 0.052 0.000 0.830 345 A HN 0.719 nan 8.150 nan 0.000 0.443 346 Q N -0.349 119.451 119.800 0.002 0.000 2.133 346 Q HA -0.307 4.032 4.340 -0.000 0.000 0.208 346 Q C 1.268 177.264 176.000 -0.007 0.000 0.991 346 Q CA 2.424 58.232 55.803 0.009 0.000 0.867 346 Q CB -0.370 28.379 28.738 0.018 0.000 0.911 346 Q HN 0.490 nan 8.270 nan 0.000 0.417 347 D N -1.116 119.261 120.400 -0.038 0.000 2.323 347 D HA 0.004 4.644 4.640 -0.000 0.000 0.209 347 D C 1.572 177.806 176.300 -0.110 0.000 0.973 347 D CA 0.479 54.444 54.000 -0.058 0.000 0.874 347 D CB 0.528 41.259 40.800 -0.114 0.000 0.930 347 D HN 0.207 nan 8.370 nan 0.000 0.521 348 V N 0.298 120.120 119.914 -0.154 0.000 2.341 348 V HA -0.016 4.104 4.120 -0.000 0.000 0.240 348 V C 2.301 178.297 176.094 -0.164 0.000 1.035 348 V CA 0.607 62.746 62.300 -0.269 0.000 1.033 348 V CB -0.236 31.250 31.823 -0.562 0.000 0.678 348 V HN 0.167 nan 8.190 nan 0.000 0.464 349 I N -0.207 120.306 120.570 -0.095 0.000 2.800 349 I HA -0.257 3.913 4.170 -0.000 0.000 0.266 349 I C 2.364 178.479 176.117 -0.003 0.000 1.249 349 I CA 1.231 62.508 61.300 -0.038 0.000 1.458 349 I CB -0.049 37.948 38.000 -0.006 0.000 1.093 349 I HN 0.434 nan 8.210 nan 0.000 0.466 350 Q N 0.014 119.828 119.800 0.025 0.000 1.890 350 Q HA -0.108 4.232 4.340 -0.000 0.000 0.208 350 Q C 0.502 176.545 176.000 0.072 0.000 0.982 350 Q CA 1.030 56.875 55.803 0.070 0.000 0.856 350 Q CB -0.142 28.718 28.738 0.204 0.000 0.915 350 Q HN 0.563 nan 8.270 nan 0.000 0.427 351 H N -0.190 118.837 119.070 -0.070 0.000 2.745 351 H HA 0.044 4.600 4.556 -0.000 0.000 0.373 351 H C 0.629 175.923 175.328 -0.057 0.000 1.226 351 H CA -0.600 55.412 56.048 -0.059 0.000 1.435 351 H CB 0.530 30.254 29.762 -0.063 0.000 1.461 351 H HN 0.090 nan 8.280 nan 0.000 0.616 352 V N 0.575 120.538 119.914 0.082 0.000 3.830 352 V HA -0.183 3.937 4.120 -0.000 0.000 0.292 352 V C 1.450 177.570 176.094 0.043 0.000 1.192 352 V CA 1.164 63.489 62.300 0.041 0.000 1.317 352 V CB 0.012 31.855 31.823 0.035 0.000 1.115 352 V HN 1.023 nan 8.190 nan 0.000 0.501 353 G N 0.572 109.399 108.800 0.046 0.000 2.298 353 G HA2 0.130 4.090 3.960 -0.000 0.000 0.284 353 G HA3 0.130 4.090 3.960 -0.000 0.000 0.284 353 G C -0.044 174.945 174.900 0.148 0.000 1.013 353 G CA 0.002 45.150 45.100 0.081 0.000 1.365 353 G HN 0.852 nan 8.290 nan 0.000 0.415 354 F N 1.108 121.051 119.950 -0.011 0.000 2.969 354 F HA -0.219 4.307 4.527 -0.000 0.000 0.273 354 F C 1.305 177.087 175.800 -0.029 0.000 0.986 354 F CA 0.801 58.785 58.000 -0.027 0.000 0.926 354 F CB -1.293 37.681 39.000 -0.043 0.000 0.887 354 F HN 0.416 nan 8.300 nan 0.000 0.816 355 S N 1.839 117.562 115.700 0.038 0.000 2.416 355 S HA 0.438 4.908 4.470 -0.000 0.000 0.302 355 S C 0.632 175.198 174.600 -0.056 0.000 1.120 355 S CA -0.543 57.675 58.200 0.030 0.000 1.067 355 S CB 0.237 63.484 63.200 0.078 0.000 1.057 355 S HN 0.315 nan 8.310 nan 0.000 0.518 356 L N 0.000 121.218 121.223 -0.009 0.000 2.949 356 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 356 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 356 L CB 0.000 42.077 42.059 0.029 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502