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 3ez4_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMVTVPKLQA MREAGEKIAM LTSYDASFAA LLDRANVDVQ LIGDSLGNVL DATA SEQUENCE QGQATTLPVT LDDIAYHTAC VARAQPRGLV VADLPFGTYG TPADAFASAV DATA SEQUENCE KLMRAGAQMV KLEGGEWLAE TVRFLVERAV PVCAHVGXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXGAA QLLRDARAVE EAGAQLIVLE AVPTLVAAEV TRELSIPTIG DATA SEQUENCE IGAGAECSGQ VLVLHDMLGV FPGKRPRFVK DFMQGQPSIF AAVEAYVRAV DATA SEQUENCE KDGSFPGPEH SF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.329 175.328 0.002 0.000 0.993 0 H CA 0.000 56.050 56.048 0.003 0.000 1.023 0 H CB 0.000 29.763 29.762 0.001 0.000 1.292 1 M N 2.128 121.711 119.600 -0.029 0.000 3.044 1 M HA 0.285 4.765 4.480 0.000 0.000 0.344 1 M C -1.783 174.437 176.300 -0.134 0.000 1.524 1 M CA -0.440 54.808 55.300 -0.087 0.000 0.682 1 M CB 0.236 32.827 32.600 -0.014 0.000 2.220 1 M HN 0.469 nan 8.290 nan 0.000 0.421 2 V N 2.945 122.716 119.914 -0.238 0.000 2.455 2 V HA 0.519 4.639 4.120 0.000 0.000 0.273 2 V C 0.892 176.924 176.094 -0.104 0.000 1.045 2 V CA -0.019 62.174 62.300 -0.178 0.000 0.976 2 V CB 0.767 32.447 31.823 -0.238 0.000 0.993 2 V HN 0.779 nan 8.190 nan 0.000 0.475 3 T N 1.419 115.932 114.554 -0.069 0.000 2.949 3 T HA 0.507 4.857 4.350 0.000 0.000 0.287 3 T C 1.064 175.740 174.700 -0.040 0.000 1.034 3 T CA -0.628 61.444 62.100 -0.047 0.000 1.018 3 T CB 1.702 70.549 68.868 -0.034 0.000 1.135 3 T HN 0.073 nan 8.240 nan 0.000 0.532 4 V N 1.566 121.461 119.914 -0.031 0.000 2.282 4 V HA -0.076 4.044 4.120 0.000 0.000 0.249 4 V C -0.587 175.492 176.094 -0.024 0.000 1.057 4 V CA 1.757 64.041 62.300 -0.026 0.000 1.032 4 V CB -1.752 30.058 31.823 -0.021 0.000 0.645 4 V HN 0.751 nan 8.190 nan 0.000 0.447 5 P HA -0.160 nan 4.420 nan 0.000 0.218 5 P C 1.625 178.913 177.300 -0.020 0.000 1.149 5 P CA 1.313 64.402 63.100 -0.019 0.000 0.817 5 P CB -0.023 31.668 31.700 -0.017 0.000 0.785 6 K N 0.044 120.430 120.400 -0.024 0.000 2.209 6 K HA -0.102 4.218 4.320 0.000 0.000 0.204 6 K C 1.795 178.382 176.600 -0.022 0.000 1.048 6 K CA 1.228 57.501 56.287 -0.023 0.000 0.940 6 K CB -0.927 31.554 32.500 -0.031 0.000 0.729 6 K HN 0.069 nan 8.250 nan 0.000 0.451 7 L N 0.132 121.340 121.223 -0.025 0.000 2.109 7 L HA -0.093 4.247 4.340 0.000 0.000 0.207 7 L C 2.628 179.487 176.870 -0.019 0.000 1.086 7 L CA 0.986 55.812 54.840 -0.023 0.000 0.760 7 L CB -0.506 41.538 42.059 -0.026 0.000 0.910 7 L HN 0.267 nan 8.230 nan 0.000 0.437 8 Q N 0.698 120.487 119.800 -0.018 0.000 2.061 8 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 8 Q C 2.215 178.206 176.000 -0.014 0.000 0.984 8 Q CA 2.308 58.102 55.803 -0.016 0.000 0.846 8 Q CB -0.301 28.427 28.738 -0.016 0.000 0.902 8 Q HN 0.441 nan 8.270 nan 0.000 0.421 9 A N -0.314 122.498 122.820 -0.013 0.000 1.930 9 A HA -0.157 4.163 4.320 0.000 0.000 0.217 9 A C 2.102 179.681 177.584 -0.009 0.000 1.175 9 A CA 1.632 53.663 52.037 -0.010 0.000 0.627 9 A CB -0.521 18.474 19.000 -0.009 0.000 0.815 9 A HN 0.509 nan 8.150 nan 0.000 0.443 10 M N -1.330 118.265 119.600 -0.010 0.000 2.117 10 M HA -0.145 4.335 4.480 0.000 0.000 0.262 10 M C 2.373 178.667 176.300 -0.011 0.000 1.065 10 M CA 1.911 57.206 55.300 -0.009 0.000 1.114 10 M CB -0.319 32.276 32.600 -0.008 0.000 1.361 10 M HN 0.500 nan 8.290 nan 0.000 0.408 11 R N 0.606 121.098 120.500 -0.013 0.000 2.096 11 R HA -0.183 4.157 4.340 0.000 0.000 0.240 11 R C 1.938 178.230 176.300 -0.013 0.000 1.139 11 R CA 1.710 57.802 56.100 -0.014 0.000 0.952 11 R CB -0.102 30.188 30.300 -0.016 0.000 0.854 11 R HN 0.291 nan 8.270 nan 0.000 0.436 12 E N 0.213 120.406 120.200 -0.011 0.000 2.110 12 E HA -0.149 4.201 4.350 0.000 0.000 0.193 12 E C 1.773 178.367 176.600 -0.009 0.000 0.988 12 E CA 1.345 57.739 56.400 -0.010 0.000 0.804 12 E CB -0.272 29.423 29.700 -0.009 0.000 0.745 12 E HN 0.501 nan 8.360 nan 0.000 0.458 13 A N 0.189 123.004 122.820 -0.008 0.000 2.167 13 A HA 0.205 4.525 4.320 0.000 0.000 0.214 13 A C 1.757 179.336 177.584 -0.008 0.000 1.151 13 A CA 1.155 53.188 52.037 -0.007 0.000 0.735 13 A CB -0.424 18.572 19.000 -0.005 0.000 0.802 13 A HN 0.295 nan 8.150 nan 0.000 0.467 14 G N -0.715 108.079 108.800 -0.010 0.000 2.160 14 G HA2 -0.272 3.689 3.960 0.000 0.000 0.251 14 G HA3 -0.272 3.689 3.960 0.000 0.000 0.251 14 G C -0.043 174.850 174.900 -0.012 0.000 1.008 14 G CA 0.441 45.534 45.100 -0.011 0.000 0.724 14 G HN 0.692 nan 8.290 nan 0.000 0.514 15 E N 0.740 120.934 120.200 -0.011 0.000 2.152 15 E HA 0.313 4.663 4.350 0.000 0.000 0.285 15 E C 0.320 176.911 176.600 -0.016 0.000 1.043 15 E CA -0.769 55.624 56.400 -0.012 0.000 0.839 15 E CB 0.378 30.074 29.700 -0.006 0.000 1.069 15 E HN 0.048 nan 8.360 nan 0.000 0.399 16 K N 3.619 124.006 120.400 -0.022 0.000 2.382 16 K HA 0.201 4.521 4.320 0.000 0.000 0.275 16 K C 0.140 176.722 176.600 -0.029 0.000 1.009 16 K CA -0.022 56.249 56.287 -0.027 0.000 0.970 16 K CB 0.460 32.939 32.500 -0.035 0.000 0.934 16 K HN 0.520 nan 8.250 nan 0.000 0.479 17 I N 1.985 122.542 120.570 -0.022 0.000 2.325 17 I HA 0.126 4.296 4.170 0.000 0.000 0.291 17 I C 0.265 176.374 176.117 -0.012 0.000 1.019 17 I CA -0.532 60.760 61.300 -0.013 0.000 1.302 17 I CB 1.286 39.280 38.000 -0.009 0.000 1.401 17 I HN 0.466 nan 8.210 nan 0.000 0.485 18 A N 8.410 131.224 122.820 -0.011 0.000 2.260 18 A HA 0.650 4.970 4.320 0.000 0.000 0.312 18 A C -0.385 177.258 177.584 0.098 0.000 1.321 18 A CA -0.438 51.596 52.037 -0.004 0.000 0.928 18 A CB 0.549 19.504 19.000 -0.076 0.000 1.158 18 A HN 0.801 nan 8.150 nan 0.000 0.542 19 M N 3.369 123.063 119.600 0.157 0.000 2.456 19 M HA 0.760 5.240 4.480 0.000 0.000 0.324 19 M C -1.762 174.603 176.300 0.107 0.000 1.124 19 M CA -0.599 54.766 55.300 0.109 0.000 0.959 19 M CB 1.443 34.075 32.600 0.054 0.000 1.692 19 M HN 0.632 nan 8.290 nan 0.000 0.444 20 L N 2.043 123.261 121.223 -0.007 0.000 2.466 20 L HA 0.530 4.871 4.340 0.000 0.000 0.258 20 L C -0.154 176.629 176.870 -0.146 0.000 0.973 20 L CA -0.912 53.853 54.840 -0.125 0.000 0.826 20 L CB 2.869 44.810 42.059 -0.198 0.000 1.372 20 L HN 0.818 nan 8.230 nan 0.000 0.409 21 T N -1.022 113.419 114.554 -0.189 0.000 2.860 21 T HA 0.445 4.795 4.350 0.000 0.000 0.299 21 T C -0.099 174.285 174.700 -0.528 0.000 1.045 21 T CA -0.414 61.490 62.100 -0.327 0.000 1.071 21 T CB 1.598 70.305 68.868 -0.268 0.000 0.985 21 T HN 0.527 nan 8.240 nan 0.000 0.537 22 S N 1.008 116.228 115.700 -0.800 0.000 2.542 22 S HA 0.515 4.985 4.470 0.000 0.000 0.276 22 S C -1.524 172.704 174.600 -0.621 0.000 1.148 22 S CA -0.810 57.022 58.200 -0.614 0.000 0.886 22 S CB 0.811 63.872 63.200 -0.231 0.000 1.109 22 S HN 0.773 nan 8.310 nan 0.000 0.458 23 Y N 1.782 122.117 120.300 0.058 0.000 2.666 23 Y HA 0.326 4.876 4.550 0.000 0.000 0.260 23 Y C -0.059 175.942 175.900 0.169 0.000 1.089 23 Y CA -0.471 57.664 58.100 0.060 0.000 1.246 23 Y CB 0.471 38.868 38.460 -0.104 0.000 1.353 23 Y HN 0.758 nan 8.280 nan 0.000 0.558 24 D N -1.756 118.799 120.400 0.258 0.000 2.639 24 D HA 0.561 5.201 4.640 0.000 0.000 0.271 24 D C 0.704 177.088 176.300 0.139 0.000 1.254 24 D CA -0.377 53.745 54.000 0.203 0.000 0.810 24 D CB 0.933 41.892 40.800 0.264 0.000 1.351 24 D HN -0.090 nan 8.370 nan 0.000 0.427 25 A N 0.449 123.315 122.820 0.076 0.000 1.933 25 A HA -0.085 4.235 4.320 0.000 0.000 0.218 25 A C 1.956 179.557 177.584 0.027 0.000 1.175 25 A CA 1.961 54.021 52.037 0.038 0.000 0.628 25 A CB -0.982 18.024 19.000 0.011 0.000 0.814 25 A HN 0.444 nan 8.150 nan 0.000 0.444 26 S N -0.982 114.725 115.700 0.011 0.000 2.357 26 S HA -0.038 4.432 4.470 0.000 0.000 0.221 26 S C 1.594 176.102 174.600 -0.154 0.000 1.031 26 S CA 1.289 59.430 58.200 -0.099 0.000 0.982 26 S CB -0.484 62.604 63.200 -0.187 0.000 0.853 26 S HN 0.536 nan 8.310 nan 0.000 0.458 27 F N 1.917 121.875 119.950 0.013 0.000 2.186 27 F HA 0.033 4.560 4.527 0.000 0.000 0.299 27 F C 2.501 178.296 175.800 -0.009 0.000 1.090 27 F CA 0.675 58.672 58.000 -0.004 0.000 1.307 27 F CB -0.711 38.275 39.000 -0.024 0.000 1.019 27 F HN 0.170 nan 8.300 nan 0.000 0.489 28 A N -0.128 122.783 122.820 0.151 0.000 1.933 28 A HA -0.043 4.277 4.320 0.000 0.000 0.218 28 A C 2.388 180.010 177.584 0.063 0.000 1.175 28 A CA 1.617 53.704 52.037 0.084 0.000 0.628 28 A CB -1.173 17.859 19.000 0.054 0.000 0.814 28 A HN 0.292 nan 8.150 nan 0.000 0.444 29 A N -0.436 122.408 122.820 0.039 0.000 1.929 29 A HA 0.033 4.354 4.320 0.000 0.000 0.216 29 A C 2.177 179.786 177.584 0.041 0.000 1.176 29 A CA 1.361 53.413 52.037 0.025 0.000 0.628 29 A CB -0.533 18.462 19.000 -0.008 0.000 0.816 29 A HN 0.624 nan 8.150 nan 0.000 0.444 30 L N -0.955 120.295 121.223 0.044 0.000 2.056 30 L HA -0.121 4.220 4.340 0.000 0.000 0.207 30 L C 2.200 179.172 176.870 0.171 0.000 1.078 30 L CA 1.164 56.069 54.840 0.108 0.000 0.749 30 L CB -0.232 41.872 42.059 0.075 0.000 0.901 30 L HN 0.273 nan 8.230 nan 0.000 0.433 31 L N 0.184 121.486 121.223 0.132 0.000 2.046 31 L HA -0.262 4.078 4.340 0.000 0.000 0.208 31 L C 2.170 179.102 176.870 0.104 0.000 1.077 31 L CA 1.973 56.871 54.840 0.098 0.000 0.747 31 L CB -1.033 41.064 42.059 0.064 0.000 0.896 31 L HN 0.355 nan 8.230 nan 0.000 0.432 32 D N -0.952 119.513 120.400 0.108 0.000 2.144 32 D HA -0.190 4.451 4.640 0.000 0.000 0.199 32 D C 2.433 178.796 176.300 0.106 0.000 0.984 32 D CA 0.808 54.887 54.000 0.131 0.000 0.834 32 D CB 0.090 40.961 40.800 0.118 0.000 0.955 32 D HN 0.071 nan 8.370 nan 0.000 0.465 33 R N -0.381 120.189 120.500 0.116 0.000 2.096 33 R HA 0.000 4.341 4.340 0.000 0.000 0.235 33 R C 1.704 178.161 176.300 0.263 0.000 1.127 33 R CA 1.243 57.429 56.100 0.142 0.000 0.968 33 R CB -0.135 30.224 30.300 0.099 0.000 0.861 33 R HN 0.131 nan 8.270 nan 0.000 0.440 34 A N 0.283 123.259 122.820 0.260 0.000 2.259 34 A HA 0.032 4.353 4.320 0.000 0.000 0.208 34 A C -0.058 177.490 177.584 -0.059 0.000 1.201 34 A CA 0.487 52.549 52.037 0.042 0.000 0.824 34 A CB -0.569 18.337 19.000 -0.157 0.000 0.838 34 A HN 0.685 nan 8.150 nan 0.000 0.485 35 N N -1.461 117.179 118.700 -0.100 0.000 2.754 35 N HA -0.133 4.607 4.740 0.000 0.000 0.248 35 N C -0.475 175.051 175.510 0.026 0.000 1.093 35 N CA 0.273 53.133 53.050 -0.317 0.000 0.699 35 N CB -1.531 36.706 38.487 -0.417 0.000 1.016 35 N HN 0.224 nan 8.380 nan 0.000 0.552 36 V N 0.935 120.925 119.914 0.126 0.000 2.599 36 V HA -0.063 4.057 4.120 0.000 0.000 0.300 36 V C 1.396 177.637 176.094 0.245 0.000 1.034 36 V CA 0.427 62.813 62.300 0.143 0.000 1.115 36 V CB 1.005 32.884 31.823 0.093 0.000 0.934 36 V HN 0.261 nan 8.190 nan 0.000 0.485 37 D N 3.098 123.591 120.400 0.156 0.000 2.149 37 D HA -0.004 4.636 4.640 0.000 0.000 0.201 37 D C 0.283 176.574 176.300 -0.014 0.000 0.972 37 D CA 1.201 55.241 54.000 0.066 0.000 0.835 37 D CB 0.424 41.248 40.800 0.040 0.000 0.966 37 D HN 0.381 nan 8.370 nan 0.000 0.476 38 V N 1.062 120.983 119.914 0.012 0.000 2.668 38 V HA 0.230 4.350 4.120 0.000 0.000 0.304 38 V C -0.706 175.383 176.094 -0.009 0.000 1.071 38 V CA -0.833 61.461 62.300 -0.011 0.000 0.894 38 V CB 2.407 34.222 31.823 -0.013 0.000 1.008 38 V HN -0.127 nan 8.190 nan 0.000 0.425 39 Q N 3.546 123.332 119.800 -0.023 0.000 2.333 39 Q HA 0.616 4.956 4.340 0.000 0.000 0.265 39 Q C -1.248 174.720 176.000 -0.053 0.000 0.989 39 Q CA -0.809 54.966 55.803 -0.046 0.000 0.842 39 Q CB 2.872 31.587 28.738 -0.038 0.000 1.262 39 Q HN 0.581 nan 8.270 nan 0.000 0.451 40 L N 3.906 125.083 121.223 -0.077 0.000 2.287 40 L HA 0.427 4.767 4.340 0.000 0.000 0.287 40 L C -1.121 175.706 176.870 -0.073 0.000 1.022 40 L CA -0.370 54.439 54.840 -0.052 0.000 0.814 40 L CB 1.023 43.062 42.059 -0.034 0.000 1.217 40 L HN 0.545 nan 8.230 nan 0.000 0.420 41 I N 5.973 126.546 120.570 0.006 0.000 2.260 41 I HA 0.399 4.570 4.170 0.000 0.000 0.297 41 I C 0.974 177.188 176.117 0.162 0.000 1.143 41 I CA 0.341 61.697 61.300 0.094 0.000 1.271 41 I CB 0.296 38.378 38.000 0.137 0.000 1.461 41 I HN 0.724 nan 8.210 nan 0.000 0.530 42 G N 3.027 111.967 108.800 0.234 0.000 2.437 42 G HA2 0.295 4.255 3.960 0.000 0.000 0.319 42 G HA3 0.295 4.255 3.960 0.000 0.000 0.319 42 G C 0.546 175.581 174.900 0.225 0.000 1.158 42 G CA -0.476 44.756 45.100 0.220 0.000 0.899 42 G HN 0.660 nan 8.290 nan 0.000 0.502 43 D N -0.782 119.718 120.400 0.167 0.000 2.378 43 D HA -0.146 4.494 4.640 0.000 0.000 0.227 43 D C 2.148 178.493 176.300 0.074 0.000 1.012 43 D CA 0.970 55.042 54.000 0.121 0.000 0.905 43 D CB -0.242 40.638 40.800 0.134 0.000 0.895 43 D HN 0.307 nan 8.370 nan 0.000 0.532 44 S N 0.844 116.608 115.700 0.106 0.000 2.440 44 S HA -0.261 4.209 4.470 0.000 0.000 0.240 44 S C 2.006 176.546 174.600 -0.101 0.000 1.014 44 S CA 1.120 59.358 58.200 0.063 0.000 0.980 44 S CB -1.030 62.267 63.200 0.161 0.000 0.775 44 S HN 0.501 nan 8.310 nan 0.000 0.499 45 L N 1.212 122.285 121.223 -0.251 0.000 2.261 45 L HA 0.253 4.594 4.340 0.000 0.000 0.216 45 L C 2.199 178.883 176.870 -0.309 0.000 1.114 45 L CA 1.470 55.950 54.840 -0.600 0.000 0.777 45 L CB -1.618 39.957 42.059 -0.807 0.000 0.910 45 L HN 0.216 nan 8.230 nan 0.000 0.440 46 G N 0.148 108.863 108.800 -0.142 0.000 2.440 46 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 46 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 46 G C 1.288 176.135 174.900 -0.089 0.000 1.154 46 G CA 1.219 46.274 45.100 -0.074 0.000 0.767 46 G HN 0.620 nan 8.290 nan 0.000 0.552 47 N N -0.081 118.561 118.700 -0.097 0.000 2.176 47 N HA -0.014 4.726 4.740 0.000 0.000 0.187 47 N C 2.395 177.822 175.510 -0.139 0.000 1.043 47 N CA 1.586 54.585 53.050 -0.084 0.000 0.851 47 N CB -0.254 38.205 38.487 -0.047 0.000 1.018 47 N HN 0.238 nan 8.380 nan 0.000 0.436 48 V N -0.370 119.411 119.914 -0.221 0.000 2.427 48 V HA -0.063 4.057 4.120 0.000 0.000 0.248 48 V C 1.683 177.529 176.094 -0.414 0.000 1.051 48 V CA 1.495 63.584 62.300 -0.353 0.000 1.048 48 V CB -0.804 30.712 31.823 -0.512 0.000 0.666 48 V HN 0.227 nan 8.190 nan 0.000 0.456 49 L N -0.818 120.157 121.223 -0.413 0.000 2.286 49 L HA 0.116 4.456 4.340 0.000 0.000 0.203 49 L C 2.820 179.601 176.870 -0.148 0.000 1.068 49 L CA 1.023 55.683 54.840 -0.301 0.000 0.811 49 L CB -0.420 41.408 42.059 -0.384 0.000 0.989 49 L HN 0.256 nan 8.230 nan 0.000 0.467 50 Q N 0.012 119.733 119.800 -0.132 0.000 2.402 50 Q HA 0.111 4.451 4.340 0.000 0.000 0.206 50 Q C 1.224 177.195 176.000 -0.049 0.000 0.919 50 Q CA 0.584 56.351 55.803 -0.060 0.000 0.923 50 Q CB 0.526 29.241 28.738 -0.038 0.000 1.048 50 Q HN 0.580 nan 8.270 nan 0.000 0.515 51 G N 1.448 110.207 108.800 -0.068 0.000 2.160 51 G HA2 -0.242 3.719 3.960 0.000 0.000 0.251 51 G HA3 -0.242 3.719 3.960 0.000 0.000 0.251 51 G C 0.036 174.916 174.900 -0.032 0.000 1.008 51 G CA 0.065 45.137 45.100 -0.046 0.000 0.724 51 G HN 0.169 nan 8.290 nan 0.000 0.514 52 Q N -0.870 118.910 119.800 -0.034 0.000 2.382 52 Q HA 0.623 4.963 4.340 0.000 0.000 0.229 52 Q C 1.579 177.565 176.000 -0.023 0.000 1.006 52 Q CA 0.236 56.025 55.803 -0.023 0.000 0.916 52 Q CB 1.005 29.732 28.738 -0.019 0.000 1.235 52 Q HN 0.544 nan 8.270 nan 0.000 0.512 53 A N 1.149 123.957 122.820 -0.019 0.000 1.970 53 A HA -0.026 4.294 4.320 0.000 0.000 0.216 53 A C 1.062 178.633 177.584 -0.022 0.000 1.170 53 A CA 1.589 53.614 52.037 -0.019 0.000 0.645 53 A CB -0.051 18.938 19.000 -0.018 0.000 0.816 53 A HN 0.760 nan 8.150 nan 0.000 0.447 54 T N -4.880 109.659 114.554 -0.025 0.000 2.910 54 T HA 0.429 4.779 4.350 0.000 0.000 0.287 54 T C 0.726 175.412 174.700 -0.023 0.000 1.050 54 T CA 0.346 62.427 62.100 -0.032 0.000 1.011 54 T CB 1.289 70.124 68.868 -0.055 0.000 1.195 54 T HN 0.288 nan 8.240 nan 0.000 0.540 55 T N -0.785 113.756 114.554 -0.021 0.000 3.107 55 T HA 0.206 4.556 4.350 0.000 0.000 0.249 55 T C 1.902 176.617 174.700 0.024 0.000 1.096 55 T CA -0.058 62.045 62.100 0.005 0.000 1.012 55 T CB -0.637 68.248 68.868 0.028 0.000 0.977 55 T HN 0.507 nan 8.240 nan 0.000 0.527 56 L N 0.895 122.106 121.223 -0.020 0.000 2.079 56 L HA 0.016 4.356 4.340 0.000 0.000 0.210 56 L C -0.388 176.549 176.870 0.111 0.000 1.081 56 L CA 1.173 56.019 54.840 0.011 0.000 0.752 56 L CB -1.656 40.329 42.059 -0.124 0.000 0.896 56 L HN 0.253 nan 8.230 nan 0.000 0.433 57 P HA -0.052 nan 4.420 nan 0.000 0.226 57 P C 0.387 177.733 177.300 0.076 0.000 1.153 57 P CA 0.568 63.708 63.100 0.066 0.000 0.777 57 P CB 0.005 31.725 31.700 0.033 0.000 0.794 58 V N 1.365 121.331 119.914 0.086 0.000 2.493 58 V HA 0.043 4.164 4.120 0.000 0.000 0.292 58 V C 1.149 177.309 176.094 0.110 0.000 1.016 58 V CA 0.393 62.749 62.300 0.093 0.000 1.097 58 V CB -0.078 31.802 31.823 0.095 0.000 0.947 58 V HN 0.225 nan 8.190 nan 0.000 0.479 59 T N 2.640 117.251 114.554 0.095 0.000 2.912 59 T HA 0.434 4.785 4.350 0.000 0.000 0.280 59 T C 0.887 175.645 174.700 0.096 0.000 0.989 59 T CA -0.670 61.480 62.100 0.084 0.000 0.995 59 T CB 1.373 70.275 68.868 0.058 0.000 1.077 59 T HN 0.292 nan 8.240 nan 0.000 0.531 60 L N 0.581 121.852 121.223 0.080 0.000 2.046 60 L HA 0.006 4.346 4.340 0.000 0.000 0.208 60 L C 1.960 178.880 176.870 0.084 0.000 1.077 60 L CA 1.964 56.854 54.840 0.083 0.000 0.747 60 L CB -0.997 41.100 42.059 0.064 0.000 0.896 60 L HN 0.726 nan 8.230 nan 0.000 0.432 61 D N -0.286 120.154 120.400 0.067 0.000 2.149 61 D HA -0.182 4.459 4.640 0.000 0.000 0.198 61 D C 1.768 178.129 176.300 0.101 0.000 0.990 61 D CA 1.329 55.367 54.000 0.064 0.000 0.839 61 D CB -0.150 40.667 40.800 0.029 0.000 0.948 61 D HN 0.428 nan 8.370 nan 0.000 0.460 62 D N 0.072 120.544 120.400 0.119 0.000 2.097 62 D HA -0.096 4.544 4.640 0.000 0.000 0.197 62 D C 2.228 178.706 176.300 0.296 0.000 0.984 62 D CA 0.349 54.468 54.000 0.197 0.000 0.826 62 D CB -0.149 40.770 40.800 0.199 0.000 0.973 62 D HN 0.171 nan 8.370 nan 0.000 0.460 63 I N 1.446 122.154 120.570 0.229 0.000 2.208 63 I HA -0.231 3.939 4.170 0.000 0.000 0.245 63 I C 2.471 178.700 176.117 0.187 0.000 1.097 63 I CA 0.870 62.303 61.300 0.222 0.000 1.363 63 I CB -1.327 36.771 38.000 0.163 0.000 1.051 63 I HN -0.106 nan 8.210 nan 0.000 0.413 64 A N 0.076 122.982 122.820 0.144 0.000 1.898 64 A HA -0.267 4.053 4.320 0.000 0.000 0.216 64 A C 2.368 180.020 177.584 0.113 0.000 1.181 64 A CA 1.413 53.514 52.037 0.107 0.000 0.620 64 A CB -1.081 17.969 19.000 0.084 0.000 0.819 64 A HN 0.479 nan 8.150 nan 0.000 0.442 65 Y N 0.359 120.650 120.300 -0.015 0.000 2.145 65 Y HA -0.248 4.303 4.550 0.000 0.000 0.286 65 Y C 2.466 178.294 175.900 -0.120 0.000 1.145 65 Y CA 2.216 60.255 58.100 -0.102 0.000 1.148 65 Y CB -0.459 37.883 38.460 -0.196 0.000 0.981 65 Y HN 0.497 nan 8.280 nan 0.000 0.507 66 H N -1.361 117.703 119.070 -0.010 0.000 2.428 66 H HA -0.062 4.494 4.556 0.000 0.000 0.296 66 H C 2.102 177.411 175.328 -0.032 0.000 1.062 66 H CA 1.641 57.646 56.048 -0.071 0.000 1.350 66 H CB -0.463 29.375 29.762 0.127 0.000 1.403 66 H HN 0.353 nan 8.280 nan 0.000 0.533 67 T N 1.029 115.647 114.554 0.107 0.000 2.720 67 T HA -0.123 4.227 4.350 0.000 0.000 0.268 67 T C 2.337 177.040 174.700 0.005 0.000 1.037 67 T CA 1.259 63.395 62.100 0.060 0.000 1.144 67 T CB -0.317 68.587 68.868 0.061 0.000 0.864 67 T HN 0.445 nan 8.240 nan 0.000 0.444 68 A N 0.507 123.308 122.820 -0.032 0.000 1.933 68 A HA -0.114 4.206 4.320 0.000 0.000 0.218 68 A C 2.709 180.245 177.584 -0.079 0.000 1.175 68 A CA 1.476 53.484 52.037 -0.048 0.000 0.628 68 A CB -1.290 17.683 19.000 -0.045 0.000 0.814 68 A HN 0.639 nan 8.150 nan 0.000 0.444 69 C N -1.303 117.904 119.300 -0.155 0.000 2.413 69 C HA -0.083 4.377 4.460 0.000 0.000 0.276 69 C C 2.726 177.698 174.990 -0.031 0.000 1.236 69 C CA 1.102 60.044 59.018 -0.127 0.000 1.735 69 C CB -1.314 26.315 27.740 -0.186 0.000 2.031 69 C HN 0.460 nan 8.230 nan 0.000 0.474 70 V N 1.404 121.319 119.914 0.001 0.000 2.343 70 V HA -0.218 3.902 4.120 0.000 0.000 0.247 70 V C 2.708 178.806 176.094 0.007 0.000 1.051 70 V CA 2.247 64.558 62.300 0.019 0.000 1.036 70 V CB -1.249 30.590 31.823 0.026 0.000 0.654 70 V HN 0.610 nan 8.190 nan 0.000 0.451 71 A N -0.288 122.532 122.820 -0.000 0.000 2.019 71 A HA -0.237 4.083 4.320 0.000 0.000 0.219 71 A C 2.323 179.905 177.584 -0.003 0.000 1.164 71 A CA 1.876 53.912 52.037 -0.001 0.000 0.644 71 A CB -0.540 18.458 19.000 -0.003 0.000 0.805 71 A HN 0.481 nan 8.150 nan 0.000 0.449 72 R N -0.502 119.993 120.500 -0.007 0.000 2.189 72 R HA 0.064 4.404 4.340 0.000 0.000 0.218 72 R C 1.937 178.236 176.300 -0.002 0.000 1.074 72 R CA 1.011 57.107 56.100 -0.007 0.000 0.991 72 R CB -0.302 29.990 30.300 -0.013 0.000 0.883 72 R HN 0.435 nan 8.270 nan 0.000 0.457 73 A N 0.122 122.943 122.820 0.002 0.000 2.206 73 A HA -0.055 4.265 4.320 0.000 0.000 0.211 73 A C 0.224 177.813 177.584 0.008 0.000 1.158 73 A CA 0.377 52.417 52.037 0.006 0.000 0.761 73 A CB -0.084 18.924 19.000 0.014 0.000 0.801 73 A HN 0.490 nan 8.150 nan 0.000 0.473 74 Q N -0.974 118.830 119.800 0.006 0.000 2.453 74 Q HA -0.126 4.214 4.340 0.000 0.000 0.330 74 Q C -2.202 173.806 176.000 0.013 0.000 1.417 74 Q CA 0.400 56.207 55.803 0.006 0.000 0.902 74 Q CB -1.663 27.078 28.738 0.005 0.000 1.154 74 Q HN 0.614 nan 8.270 nan 0.000 0.395 75 P HA 0.026 nan 4.420 nan 0.000 0.272 75 P C 0.106 177.415 177.300 0.015 0.000 1.230 75 P CA 0.049 63.166 63.100 0.028 0.000 0.788 75 P CB 0.674 32.390 31.700 0.027 0.000 0.949 76 R N 0.634 121.155 120.500 0.035 0.000 2.161 76 R HA 0.132 4.472 4.340 0.000 0.000 0.213 76 R C 1.540 177.747 176.300 -0.154 0.000 1.055 76 R CA 0.695 56.786 56.100 -0.014 0.000 0.996 76 R CB -0.570 29.780 30.300 0.082 0.000 0.901 76 R HN 0.614 nan 8.270 nan 0.000 0.456 77 G N 0.599 109.313 108.800 -0.144 0.000 2.667 77 G HA2 0.186 4.147 3.960 0.000 0.000 0.250 77 G HA3 0.186 4.147 3.960 0.000 0.000 0.250 77 G C -0.799 174.036 174.900 -0.109 0.000 1.212 77 G CA -0.568 44.413 45.100 -0.199 0.000 0.874 77 G HN 0.071 nan 8.290 nan 0.000 0.561 78 L N 0.837 122.001 121.223 -0.099 0.000 2.360 78 L HA 0.373 4.713 4.340 0.000 0.000 0.276 78 L C 0.128 176.975 176.870 -0.038 0.000 1.121 78 L CA -0.038 54.765 54.840 -0.061 0.000 0.845 78 L CB 1.272 43.297 42.059 -0.057 0.000 1.143 78 L HN 0.162 nan 8.230 nan 0.000 0.452 79 V N 6.626 126.524 119.914 -0.027 0.000 2.385 79 V HA 0.328 4.448 4.120 0.000 0.000 0.269 79 V C -0.016 176.071 176.094 -0.012 0.000 1.043 79 V CA -0.487 61.803 62.300 -0.017 0.000 0.906 79 V CB 1.230 33.047 31.823 -0.009 0.000 0.995 79 V HN 0.537 nan 8.190 nan 0.000 0.467 80 V N 4.375 124.283 119.914 -0.010 0.000 2.483 80 V HA 0.855 4.976 4.120 0.000 0.000 0.295 80 V C 0.320 176.422 176.094 0.014 0.000 1.035 80 V CA -0.461 61.837 62.300 -0.003 0.000 0.896 80 V CB 1.779 33.596 31.823 -0.010 0.000 0.986 80 V HN 0.947 nan 8.190 nan 0.000 0.447 81 A N 2.708 125.544 122.820 0.026 0.000 2.355 81 A HA 0.709 5.029 4.320 0.000 0.000 0.317 81 A C -0.843 176.774 177.584 0.056 0.000 1.094 81 A CA -0.662 51.406 52.037 0.052 0.000 0.764 81 A CB 1.031 20.065 19.000 0.058 0.000 1.230 81 A HN 0.730 nan 8.150 nan 0.000 0.448 82 D N 1.546 121.997 120.400 0.086 0.000 2.350 82 D HA 0.313 4.953 4.640 0.000 0.000 0.249 82 D C -0.019 176.339 176.300 0.096 0.000 1.119 82 D CA 0.395 54.451 54.000 0.094 0.000 0.886 82 D CB 0.900 41.783 40.800 0.139 0.000 1.195 82 D HN 0.427 nan 8.370 nan 0.000 0.437 83 L N 5.175 126.437 121.223 0.064 0.000 2.361 83 L HA 0.221 4.561 4.340 0.000 0.000 0.278 83 L C -1.726 175.302 176.870 0.263 0.000 1.113 83 L CA -1.421 53.495 54.840 0.127 0.000 0.849 83 L CB 0.461 42.560 42.059 0.067 0.000 1.155 83 L HN 0.158 nan 8.230 nan 0.000 0.452 84 P HA 0.041 nan 4.420 nan 0.000 0.289 84 P C -0.469 177.013 177.300 0.304 0.000 1.299 84 P CA -0.657 62.603 63.100 0.266 0.000 0.766 84 P CB 0.511 32.327 31.700 0.193 0.000 1.226 85 F N 0.515 120.535 119.950 0.117 0.000 2.602 85 F HA 0.312 4.839 4.527 0.000 0.000 0.385 85 F C 1.482 177.265 175.800 -0.028 0.000 1.063 85 F CA 1.603 59.621 58.000 0.031 0.000 1.233 85 F CB -0.858 38.151 39.000 0.015 0.000 1.067 85 F HN 0.713 nan 8.300 nan 0.000 0.564 86 G N 3.341 111.607 108.800 -0.889 0.000 2.179 86 G HA2 -0.332 3.629 3.960 0.000 0.000 0.260 86 G HA3 -0.332 3.629 3.960 0.000 0.000 0.260 86 G C 0.782 175.463 174.900 -0.365 0.000 0.977 86 G CA 0.672 45.296 45.100 -0.793 0.000 0.641 86 G HN 1.279 nan 8.290 nan 0.000 0.533 87 T N -2.125 112.324 114.554 -0.175 0.000 3.086 87 T HA 0.443 4.794 4.350 0.000 0.000 0.250 87 T C 0.938 175.732 174.700 0.157 0.000 1.074 87 T CA 1.091 63.203 62.100 0.020 0.000 0.988 87 T CB -0.187 68.752 68.868 0.119 0.000 0.988 87 T HN 1.307 nan 8.240 nan 0.000 0.530 88 Y N -1.652 118.661 120.300 0.020 0.000 2.658 88 Y HA 0.765 5.315 4.550 0.000 0.000 0.273 88 Y C 1.240 177.211 175.900 0.118 0.000 0.992 88 Y CA -1.848 56.292 58.100 0.067 0.000 1.105 88 Y CB 0.032 38.545 38.460 0.089 0.000 1.188 88 Y HN -0.041 nan 8.280 nan 0.000 0.616 89 G N 0.692 109.484 108.800 -0.013 0.000 2.572 89 G HA2 0.176 4.136 3.960 0.000 0.000 0.216 89 G HA3 0.176 4.136 3.960 0.000 0.000 0.216 89 G C 0.490 175.429 174.900 0.065 0.000 1.133 89 G CA 0.997 46.086 45.100 -0.018 0.000 0.791 89 G HN 0.532 nan 8.290 nan 0.000 0.538 90 T N -4.262 110.324 114.554 0.054 0.000 2.901 90 T HA 0.563 4.914 4.350 0.000 0.000 0.293 90 T C -2.403 172.273 174.700 -0.040 0.000 1.084 90 T CA -1.583 60.524 62.100 0.011 0.000 1.008 90 T CB 2.656 71.499 68.868 -0.042 0.000 1.170 90 T HN -0.209 nan 8.240 nan 0.000 0.509 91 P HA 0.038 nan 4.420 nan 0.000 0.217 91 P C 1.623 178.603 177.300 -0.533 0.000 1.150 91 P CA 1.433 64.261 63.100 -0.453 0.000 0.832 91 P CB -0.222 30.940 31.700 -0.896 0.000 0.787 92 A N -0.276 122.259 122.820 -0.475 0.000 1.930 92 A HA -0.190 4.130 4.320 0.000 0.000 0.217 92 A C 2.016 179.644 177.584 0.074 0.000 1.175 92 A CA 1.775 53.727 52.037 -0.142 0.000 0.627 92 A CB -1.221 17.736 19.000 -0.071 0.000 0.815 92 A HN 0.094 nan 8.150 nan 0.000 0.443 93 D N 0.151 120.567 120.400 0.026 0.000 2.103 93 D HA -0.035 4.605 4.640 0.000 0.000 0.199 93 D C 2.326 178.698 176.300 0.119 0.000 0.978 93 D CA 1.386 55.427 54.000 0.067 0.000 0.829 93 D CB -0.416 40.406 40.800 0.036 0.000 0.981 93 D HN 0.391 nan 8.370 nan 0.000 0.464 94 A N 0.989 123.897 122.820 0.146 0.000 1.917 94 A HA -0.236 4.084 4.320 0.000 0.000 0.219 94 A C 2.093 179.807 177.584 0.217 0.000 1.182 94 A CA 1.346 53.501 52.037 0.197 0.000 0.633 94 A CB -1.058 18.056 19.000 0.189 0.000 0.819 94 A HN 0.257 nan 8.150 nan 0.000 0.448 95 F N 0.770 120.797 119.950 0.129 0.000 2.146 95 F HA 0.006 4.533 4.527 0.000 0.000 0.298 95 F C 2.522 178.392 175.800 0.117 0.000 1.096 95 F CA 1.080 59.186 58.000 0.177 0.000 1.275 95 F CB -0.568 38.642 39.000 0.350 0.000 1.008 95 F HN 0.243 nan 8.300 nan 0.000 0.480 96 A N -0.607 122.242 122.820 0.048 0.000 1.933 96 A HA -0.141 4.179 4.320 0.000 0.000 0.218 96 A C 2.348 179.883 177.584 -0.083 0.000 1.175 96 A CA 1.937 53.927 52.037 -0.078 0.000 0.628 96 A CB -1.204 17.815 19.000 0.032 0.000 0.814 96 A HN 0.425 nan 8.150 nan 0.000 0.444 97 S N 0.007 115.704 115.700 -0.005 0.000 2.368 97 S HA -0.026 4.444 4.470 0.000 0.000 0.225 97 S C 2.283 176.870 174.600 -0.021 0.000 1.030 97 S CA 1.148 59.355 58.200 0.012 0.000 0.999 97 S CB -0.435 62.811 63.200 0.075 0.000 0.844 97 S HN 0.791 nan 8.310 nan 0.000 0.459 98 A N 1.186 123.980 122.820 -0.044 0.000 1.898 98 A HA -0.011 4.309 4.320 0.000 0.000 0.216 98 A C 2.339 179.849 177.584 -0.123 0.000 1.181 98 A CA 1.326 53.330 52.037 -0.055 0.000 0.620 98 A CB -0.900 18.095 19.000 -0.009 0.000 0.819 98 A HN 0.328 nan 8.150 nan 0.000 0.442 99 V N 0.375 120.128 119.914 -0.269 0.000 2.332 99 V HA -0.303 3.817 4.120 0.000 0.000 0.248 99 V C 2.548 178.561 176.094 -0.136 0.000 1.055 99 V CA 2.468 64.602 62.300 -0.277 0.000 1.038 99 V CB -0.681 30.862 31.823 -0.467 0.000 0.651 99 V HN 0.712 nan 8.190 nan 0.000 0.450 100 K N -0.129 120.210 120.400 -0.101 0.000 2.063 100 K HA -0.186 4.135 4.320 0.000 0.000 0.208 100 K C 2.068 178.656 176.600 -0.019 0.000 1.048 100 K CA 1.699 57.960 56.287 -0.043 0.000 0.928 100 K CB -0.211 32.277 32.500 -0.021 0.000 0.713 100 K HN 0.415 nan 8.250 nan 0.000 0.442 101 L N 0.121 121.336 121.223 -0.014 0.000 2.109 101 L HA -0.120 4.220 4.340 0.000 0.000 0.207 101 L C 2.555 179.423 176.870 -0.003 0.000 1.086 101 L CA 0.930 55.775 54.840 0.007 0.000 0.760 101 L CB -0.312 41.759 42.059 0.020 0.000 0.910 101 L HN 0.305 nan 8.230 nan 0.000 0.437 102 M N -0.827 118.759 119.600 -0.023 0.000 2.175 102 M HA -0.137 4.344 4.480 0.000 0.000 0.264 102 M C 2.363 178.653 176.300 -0.017 0.000 1.063 102 M CA 1.507 56.794 55.300 -0.021 0.000 1.119 102 M CB -0.333 32.248 32.600 -0.031 0.000 1.377 102 M HN 0.151 nan 8.290 nan 0.000 0.415 103 R N 0.203 120.689 120.500 -0.024 0.000 2.148 103 R HA -0.025 4.315 4.340 0.000 0.000 0.227 103 R C 2.110 178.408 176.300 -0.004 0.000 1.103 103 R CA 1.363 57.454 56.100 -0.015 0.000 0.983 103 R CB -0.395 29.894 30.300 -0.019 0.000 0.874 103 R HN 0.342 nan 8.270 nan 0.000 0.451 104 A N -0.102 122.719 122.820 0.002 0.000 2.167 104 A HA 0.154 4.474 4.320 0.000 0.000 0.214 104 A C 1.426 179.014 177.584 0.006 0.000 1.151 104 A CA 1.188 53.230 52.037 0.010 0.000 0.735 104 A CB 0.151 19.164 19.000 0.022 0.000 0.802 104 A HN 0.463 nan 8.150 nan 0.000 0.467 105 G N -2.684 106.118 108.800 0.003 0.000 2.227 105 G HA2 0.242 4.202 3.960 0.000 0.000 0.168 105 G HA3 0.242 4.202 3.960 0.000 0.000 0.168 105 G C 0.315 175.216 174.900 0.002 0.000 1.006 105 G CA 0.001 45.102 45.100 0.001 0.000 0.684 105 G HN 1.340 nan 8.290 nan 0.000 0.489 106 A N 0.015 122.838 122.820 0.005 0.000 2.445 106 A HA 0.657 4.977 4.320 0.000 0.000 0.242 106 A C 1.029 178.612 177.584 -0.002 0.000 1.075 106 A CA 0.934 52.974 52.037 0.005 0.000 0.777 106 A CB 0.367 19.374 19.000 0.011 0.000 1.013 106 A HN 0.438 nan 8.150 nan 0.000 0.493 107 Q N 0.267 120.064 119.800 -0.005 0.000 2.281 107 Q HA 0.371 4.711 4.340 0.000 0.000 0.215 107 Q C -0.014 175.982 176.000 -0.006 0.000 0.867 107 Q CA 0.308 56.106 55.803 -0.007 0.000 0.940 107 Q CB 0.575 29.305 28.738 -0.014 0.000 1.111 107 Q HN 0.806 nan 8.270 nan 0.000 0.513 108 M N 0.693 120.290 119.600 -0.005 0.000 2.534 108 M HA 0.389 4.869 4.480 0.000 0.000 0.280 108 M C -1.919 174.379 176.300 -0.003 0.000 1.217 108 M CA -0.958 54.339 55.300 -0.006 0.000 0.893 108 M CB 2.290 34.882 32.600 -0.012 0.000 1.730 108 M HN -0.097 nan 8.290 nan 0.000 0.483 109 V N 0.401 120.311 119.914 -0.007 0.000 2.769 109 V HA 0.756 4.876 4.120 0.000 0.000 0.312 109 V C -1.282 174.795 176.094 -0.028 0.000 1.061 109 V CA -0.749 61.544 62.300 -0.011 0.000 0.931 109 V CB 1.848 33.664 31.823 -0.012 0.000 1.010 109 V HN 0.957 nan 8.190 nan 0.000 0.433 110 K N 2.928 123.312 120.400 -0.026 0.000 2.244 110 K HA 0.791 5.111 4.320 0.000 0.000 0.260 110 K C -1.830 174.716 176.600 -0.090 0.000 0.951 110 K CA -0.677 55.594 56.287 -0.027 0.000 0.826 110 K CB 1.642 34.159 32.500 0.027 0.000 1.108 110 K HN 0.727 nan 8.250 nan 0.000 0.433 111 L N 3.074 124.203 121.223 -0.157 0.000 2.385 111 L HA 0.387 4.727 4.340 0.000 0.000 0.273 111 L C -0.559 176.222 176.870 -0.149 0.000 0.990 111 L CA -0.381 54.233 54.840 -0.377 0.000 0.821 111 L CB 1.893 43.614 42.059 -0.563 0.000 1.279 111 L HN 0.678 nan 8.230 nan 0.000 0.412 112 E N 1.702 121.893 120.200 -0.015 0.000 2.174 112 E HA 0.696 5.046 4.350 0.000 0.000 0.282 112 E C -0.269 176.445 176.600 0.190 0.000 0.992 112 E CA -0.248 56.193 56.400 0.069 0.000 0.803 112 E CB 1.116 30.793 29.700 -0.038 0.000 1.090 112 E HN 0.777 nan 8.360 nan 0.000 0.396 113 G N 1.791 110.649 108.800 0.097 0.000 2.336 113 G HA2 0.358 4.318 3.960 0.000 0.000 0.300 113 G HA3 0.358 4.318 3.960 0.000 0.000 0.300 113 G C -0.474 174.407 174.900 -0.031 0.000 1.375 113 G CA -0.399 44.798 45.100 0.161 0.000 0.885 113 G HN 0.702 nan 8.290 nan 0.000 0.599 114 G N -1.231 107.574 108.800 0.008 0.000 3.019 114 G HA2 0.541 4.501 3.960 0.000 0.000 0.152 114 G HA3 0.541 4.501 3.960 0.000 0.000 0.152 114 G C 0.795 175.632 174.900 -0.104 0.000 1.320 114 G CA 0.701 45.804 45.100 0.004 0.000 1.013 114 G HN 0.684 nan 8.290 nan 0.000 0.593 115 E N 0.074 120.292 120.200 0.030 0.000 2.114 115 E HA -0.197 4.153 4.350 0.000 0.000 0.199 115 E C 2.098 178.712 176.600 0.024 0.000 1.008 115 E CA 1.873 58.289 56.400 0.027 0.000 0.810 115 E CB -0.253 29.498 29.700 0.085 0.000 0.739 115 E HN 0.681 nan 8.360 nan 0.000 0.456 116 W N 0.984 122.308 121.300 0.041 0.000 2.341 116 W HA -0.163 4.497 4.660 0.000 0.000 0.283 116 W C 1.279 177.830 176.519 0.052 0.000 1.215 116 W CA 0.540 57.909 57.345 0.041 0.000 1.211 116 W CB -0.704 28.780 29.460 0.040 0.000 1.131 116 W HN 0.064 nan 8.180 nan 0.000 0.552 117 L N 1.495 122.216 121.223 -0.836 0.000 2.376 117 L HA -0.081 4.259 4.340 0.000 0.000 0.219 117 L C 2.996 179.680 176.870 -0.311 0.000 1.133 117 L CA 0.806 55.147 54.840 -0.831 0.000 0.816 117 L CB -0.832 40.730 42.059 -0.829 0.000 0.933 117 L HN 0.017 nan 8.230 nan 0.000 0.449 118 A N 0.868 123.586 122.820 -0.170 0.000 1.896 118 A HA -0.324 3.996 4.320 0.000 0.000 0.220 118 A C 2.240 179.808 177.584 -0.028 0.000 1.206 118 A CA 2.377 54.371 52.037 -0.073 0.000 0.647 118 A CB -0.684 18.301 19.000 -0.026 0.000 0.828 118 A HN 0.613 nan 8.150 nan 0.000 0.455 119 E N -0.863 119.341 120.200 0.006 0.000 2.085 119 E HA -0.204 4.146 4.350 0.000 0.000 0.194 119 E C 1.855 178.496 176.600 0.068 0.000 0.994 119 E CA 1.860 58.289 56.400 0.048 0.000 0.801 119 E CB -0.579 29.158 29.700 0.062 0.000 0.743 119 E HN 0.521 nan 8.360 nan 0.000 0.453 120 T N 1.006 115.571 114.554 0.018 0.000 2.737 120 T HA -0.096 4.254 4.350 0.000 0.000 0.265 120 T C 2.056 176.799 174.700 0.072 0.000 1.038 120 T CA 1.476 63.598 62.100 0.036 0.000 1.144 120 T CB -0.253 68.609 68.868 -0.010 0.000 0.866 120 T HN 0.058 nan 8.240 nan 0.000 0.434 121 V N 1.566 121.475 119.914 -0.008 0.000 2.343 121 V HA -0.192 3.928 4.120 0.000 0.000 0.247 121 V C 2.648 178.763 176.094 0.036 0.000 1.051 121 V CA 1.633 63.930 62.300 -0.005 0.000 1.036 121 V CB -0.593 31.197 31.823 -0.056 0.000 0.654 121 V HN 0.389 nan 8.190 nan 0.000 0.451 122 R N -1.149 119.378 120.500 0.044 0.000 2.066 122 R HA -0.145 4.195 4.340 0.000 0.000 0.232 122 R C 2.265 178.598 176.300 0.055 0.000 1.131 122 R CA 1.856 57.977 56.100 0.037 0.000 0.955 122 R CB -0.593 29.727 30.300 0.034 0.000 0.851 122 R HN 0.488 nan 8.270 nan 0.000 0.432 123 F N 1.824 121.752 119.950 -0.036 0.000 2.043 123 F HA -0.297 4.230 4.527 0.000 0.000 0.297 123 F C 2.072 177.835 175.800 -0.062 0.000 1.118 123 F CA 1.738 59.705 58.000 -0.055 0.000 1.202 123 F CB -0.268 38.711 39.000 -0.036 0.000 0.965 123 F HN -0.074 nan 8.300 nan 0.000 0.482 124 L N -0.956 120.397 121.223 0.215 0.000 2.046 124 L HA -0.228 4.112 4.340 0.000 0.000 0.208 124 L C 2.317 179.214 176.870 0.046 0.000 1.077 124 L CA 1.032 55.976 54.840 0.173 0.000 0.747 124 L CB -0.908 41.267 42.059 0.195 0.000 0.896 124 L HN 0.039 nan 8.230 nan 0.000 0.432 125 V N -0.099 119.824 119.914 0.015 0.000 2.358 125 V HA -0.281 3.839 4.120 0.000 0.000 0.246 125 V C 2.462 178.526 176.094 -0.049 0.000 1.047 125 V CA 1.865 64.160 62.300 -0.009 0.000 1.035 125 V CB -0.458 31.358 31.823 -0.011 0.000 0.658 125 V HN 0.500 nan 8.190 nan 0.000 0.452 126 E N 0.223 120.364 120.200 -0.098 0.000 2.219 126 E HA -0.234 4.116 4.350 0.000 0.000 0.198 126 E C 1.974 178.469 176.600 -0.176 0.000 0.998 126 E CA 1.161 57.472 56.400 -0.147 0.000 0.818 126 E CB 0.031 29.605 29.700 -0.210 0.000 0.741 126 E HN 0.509 nan 8.360 nan 0.000 0.477 127 R N -1.099 119.281 120.500 -0.199 0.000 2.466 127 R HA 0.281 4.622 4.340 0.000 0.000 0.279 127 R C 0.224 176.538 176.300 0.024 0.000 0.976 127 R CA 0.505 56.496 56.100 -0.181 0.000 1.081 127 R CB 0.839 30.847 30.300 -0.487 0.000 1.215 127 R HN 0.176 nan 8.270 nan 0.000 0.546 128 A N -0.202 122.625 122.820 0.012 0.000 3.061 128 A HA -0.134 4.186 4.320 0.000 0.000 0.244 128 A C 0.026 177.650 177.584 0.067 0.000 1.357 128 A CA 0.438 52.495 52.037 0.033 0.000 0.889 128 A CB -1.958 17.061 19.000 0.033 0.000 1.092 128 A HN 0.087 nan 8.150 nan 0.000 0.694 129 V N 1.471 121.440 119.914 0.092 0.000 2.334 129 V HA 0.383 4.504 4.120 0.000 0.000 0.267 129 V C -1.948 174.173 176.094 0.045 0.000 1.040 129 V CA -1.235 61.117 62.300 0.088 0.000 0.866 129 V CB 1.060 32.974 31.823 0.152 0.000 1.019 129 V HN 0.372 nan 8.190 nan 0.000 0.468 130 P HA 0.213 nan 4.420 nan 0.000 0.271 130 P C -0.709 176.592 177.300 0.002 0.000 1.216 130 P CA 0.078 63.182 63.100 0.006 0.000 0.776 130 P CB 0.828 32.527 31.700 -0.002 0.000 0.881 131 V N 3.191 123.100 119.914 -0.008 0.000 2.604 131 V HA 0.333 4.453 4.120 0.000 0.000 0.305 131 V C -0.181 175.896 176.094 -0.028 0.000 1.043 131 V CA -0.530 61.757 62.300 -0.021 0.000 0.888 131 V CB 2.173 33.979 31.823 -0.028 0.000 0.995 131 V HN 0.678 nan 8.190 nan 0.000 0.429 132 C N 5.005 124.286 119.300 -0.032 0.000 2.303 132 C HA 0.871 5.331 4.460 0.000 0.000 0.326 132 C C 0.753 175.724 174.990 -0.032 0.000 1.285 132 C CA -0.258 58.741 59.018 -0.032 0.000 1.675 132 C CB -0.119 27.604 27.740 -0.029 0.000 2.289 132 C HN 1.090 nan 8.230 nan 0.000 0.512 133 A N 4.261 127.065 122.820 -0.026 0.000 2.252 133 A HA 0.698 5.019 4.320 0.000 0.000 0.305 133 A C -0.675 176.943 177.584 0.057 0.000 1.097 133 A CA -0.176 51.855 52.037 -0.009 0.000 0.849 133 A CB 0.382 19.367 19.000 -0.024 0.000 1.142 133 A HN 1.072 nan 8.150 nan 0.000 0.499 134 H N -1.157 117.891 119.070 -0.036 0.000 3.240 134 H HA 0.489 5.045 4.556 0.000 0.000 0.329 134 H C -1.409 173.926 175.328 0.011 0.000 1.024 134 H CA -0.596 55.447 56.048 -0.008 0.000 1.487 134 H CB 1.316 31.082 29.762 0.007 0.000 1.909 134 H HN 0.805 nan 8.280 nan 0.000 0.465 135 V N 2.277 122.391 119.914 0.333 0.000 3.130 135 V HA 1.041 5.161 4.120 0.000 0.000 0.310 135 V C -0.223 175.976 176.094 0.174 0.000 1.158 135 V CA 0.028 62.432 62.300 0.173 0.000 1.029 135 V CB 1.676 33.552 31.823 0.088 0.000 1.057 135 V HN 0.920 nan 8.190 nan 0.000 0.436 158 A N 1.106 123.940 122.820 0.024 0.000 1.873 158 A HA 0.229 4.549 4.320 0.000 0.000 0.218 158 A C 2.815 180.409 177.584 0.016 0.000 1.193 158 A CA 3.378 55.425 52.037 0.016 0.000 0.629 158 A CB -1.215 17.791 19.000 0.010 0.000 0.826 158 A HN 1.655 nan 8.150 nan 0.000 0.447 159 A N -1.131 121.699 122.820 0.016 0.000 1.892 159 A HA -0.293 4.027 4.320 0.000 0.000 0.218 159 A C 2.182 179.779 177.584 0.021 0.000 1.188 159 A CA 2.512 54.558 52.037 0.016 0.000 0.631 159 A CB -0.631 18.379 19.000 0.016 0.000 0.822 159 A HN 0.583 nan 8.150 nan 0.000 0.447 160 Q N -0.807 119.009 119.800 0.026 0.000 2.079 160 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 160 Q C 1.851 177.872 176.000 0.035 0.000 0.974 160 Q CA 1.694 57.517 55.803 0.034 0.000 0.840 160 Q CB -0.539 28.223 28.738 0.040 0.000 0.898 160 Q HN 0.511 nan 8.270 nan 0.000 0.430 161 L N -0.304 120.938 121.223 0.032 0.000 2.042 161 L HA -0.114 4.226 4.340 0.000 0.000 0.210 161 L C 1.999 178.882 176.870 0.021 0.000 1.076 161 L CA 1.529 56.388 54.840 0.031 0.000 0.749 161 L CB -0.833 41.242 42.059 0.026 0.000 0.893 161 L HN 0.415 nan 8.230 nan 0.000 0.432 162 L N -0.529 120.703 121.223 0.015 0.000 2.056 162 L HA -0.152 4.189 4.340 0.000 0.000 0.207 162 L C 2.690 179.567 176.870 0.010 0.000 1.078 162 L CA 1.600 56.445 54.840 0.009 0.000 0.749 162 L CB -0.723 41.339 42.059 0.006 0.000 0.901 162 L HN 0.243 nan 8.230 nan 0.000 0.433 163 R N -0.408 120.102 120.500 0.016 0.000 2.080 163 R HA -0.181 4.159 4.340 0.000 0.000 0.236 163 R C 1.951 178.262 176.300 0.018 0.000 1.137 163 R CA 1.796 57.907 56.100 0.018 0.000 0.943 163 R CB -0.523 29.792 30.300 0.026 0.000 0.846 163 R HN 0.458 nan 8.270 nan 0.000 0.431 164 D N 0.255 120.669 120.400 0.024 0.000 2.104 164 D HA -0.150 4.490 4.640 0.000 0.000 0.194 164 D C 1.814 178.115 176.300 0.002 0.000 0.994 164 D CA 1.551 55.563 54.000 0.019 0.000 0.830 164 D CB -0.342 40.479 40.800 0.035 0.000 0.959 164 D HN 0.256 nan 8.370 nan 0.000 0.452 165 A N 1.012 123.835 122.820 0.005 0.000 1.908 165 A HA -0.225 4.095 4.320 0.000 0.000 0.218 165 A C 2.249 179.827 177.584 -0.009 0.000 1.181 165 A CA 1.749 53.785 52.037 -0.003 0.000 0.627 165 A CB -0.454 18.545 19.000 -0.001 0.000 0.818 165 A HN 0.042 nan 8.150 nan 0.000 0.445 166 R N -0.351 120.146 120.500 -0.005 0.000 2.081 166 R HA -0.024 4.316 4.340 0.000 0.000 0.235 166 R C 2.407 178.702 176.300 -0.009 0.000 1.131 166 R CA 1.614 57.710 56.100 -0.006 0.000 0.960 166 R CB -0.751 29.549 30.300 -0.001 0.000 0.856 166 R HN 0.509 nan 8.270 nan 0.000 0.436 167 A N 0.054 122.869 122.820 -0.009 0.000 1.902 167 A HA -0.144 4.176 4.320 0.000 0.000 0.217 167 A C 2.219 179.786 177.584 -0.028 0.000 1.181 167 A CA 1.899 53.928 52.037 -0.013 0.000 0.623 167 A CB -0.877 18.117 19.000 -0.009 0.000 0.818 167 A HN 0.248 nan 8.150 nan 0.000 0.443 168 V N -1.963 117.928 119.914 -0.038 0.000 2.548 168 V HA -0.166 3.954 4.120 0.000 0.000 0.249 168 V C 2.108 178.179 176.094 -0.037 0.000 1.055 168 V CA 2.218 64.486 62.300 -0.053 0.000 1.065 168 V CB -0.863 30.919 31.823 -0.069 0.000 0.681 168 V HN 0.662 nan 8.190 nan 0.000 0.462 169 E N 1.666 121.850 120.200 -0.027 0.000 2.031 169 E HA -0.317 4.033 4.350 0.000 0.000 0.193 169 E C 2.307 178.896 176.600 -0.019 0.000 0.994 169 E CA 1.920 58.307 56.400 -0.022 0.000 0.800 169 E CB -0.296 29.393 29.700 -0.018 0.000 0.752 169 E HN 0.919 nan 8.360 nan 0.000 0.447 170 E N 0.011 120.201 120.200 -0.016 0.000 2.268 170 E HA -0.139 4.211 4.350 0.000 0.000 0.195 170 E C 1.727 178.319 176.600 -0.013 0.000 0.995 170 E CA 0.947 57.340 56.400 -0.013 0.000 0.836 170 E CB -0.114 29.581 29.700 -0.008 0.000 0.763 170 E HN 0.263 nan 8.360 nan 0.000 0.491 171 A N 0.728 123.537 122.820 -0.018 0.000 2.167 171 A HA 0.281 4.601 4.320 0.000 0.000 0.214 171 A C 1.896 179.470 177.584 -0.017 0.000 1.151 171 A CA 0.914 52.941 52.037 -0.016 0.000 0.735 171 A CB -0.220 18.766 19.000 -0.024 0.000 0.802 171 A HN 0.586 nan 8.150 nan 0.000 0.467 172 G N -2.567 106.221 108.800 -0.019 0.000 2.227 172 G HA2 0.224 4.184 3.960 0.000 0.000 0.168 172 G HA3 0.224 4.184 3.960 0.000 0.000 0.168 172 G C 0.366 175.254 174.900 -0.020 0.000 1.006 172 G CA -0.015 45.074 45.100 -0.018 0.000 0.684 172 G HN 1.416 nan 8.290 nan 0.000 0.489 173 A N 0.081 122.885 122.820 -0.026 0.000 2.540 173 A HA 0.549 4.869 4.320 0.000 0.000 0.239 173 A C 1.019 178.588 177.584 -0.024 0.000 1.061 173 A CA 1.280 53.300 52.037 -0.028 0.000 0.758 173 A CB 0.230 19.208 19.000 -0.036 0.000 0.991 173 A HN 0.501 nan 8.150 nan 0.000 0.502 174 Q N 0.025 119.811 119.800 -0.023 0.000 2.247 174 Q HA 0.409 4.750 4.340 0.000 0.000 0.211 174 Q C -0.952 175.033 176.000 -0.024 0.000 0.861 174 Q CA 0.059 55.849 55.803 -0.022 0.000 0.949 174 Q CB 0.557 29.284 28.738 -0.020 0.000 1.115 174 Q HN 0.608 nan 8.270 nan 0.000 0.507 175 L N 0.276 121.483 121.223 -0.027 0.000 2.545 175 L HA 0.562 4.902 4.340 0.000 0.000 0.258 175 L C -1.984 174.866 176.870 -0.034 0.000 0.942 175 L CA -0.666 54.156 54.840 -0.031 0.000 0.855 175 L CB 2.354 44.394 42.059 -0.032 0.000 1.374 175 L HN 0.009 nan 8.230 nan 0.000 0.411 176 I N 3.329 123.876 120.570 -0.039 0.000 2.619 176 I HA 0.651 4.821 4.170 0.000 0.000 0.292 176 I C -1.388 174.688 176.117 -0.069 0.000 1.100 176 I CA -0.724 60.551 61.300 -0.042 0.000 1.043 176 I CB 2.140 40.124 38.000 -0.027 0.000 1.239 176 I HN 0.335 nan 8.210 nan 0.000 0.420 177 V N 7.690 127.537 119.914 -0.111 0.000 2.439 177 V HA 0.400 4.520 4.120 0.000 0.000 0.282 177 V C -0.120 175.886 176.094 -0.146 0.000 1.039 177 V CA -0.488 61.686 62.300 -0.210 0.000 0.913 177 V CB 1.454 32.997 31.823 -0.468 0.000 0.983 177 V HN 0.477 nan 8.190 nan 0.000 0.460 178 L N 5.064 126.220 121.223 -0.110 0.000 2.298 178 L HA 0.635 4.975 4.340 0.000 0.000 0.284 178 L C -0.127 176.703 176.870 -0.066 0.000 1.013 178 L CA -0.259 54.551 54.840 -0.049 0.000 0.824 178 L CB 1.537 43.566 42.059 -0.050 0.000 1.221 178 L HN 0.688 nan 8.230 nan 0.000 0.418 179 E N 3.587 123.792 120.200 0.008 0.000 2.210 179 E HA 0.571 4.922 4.350 0.000 0.000 0.266 179 E C -0.135 176.475 176.600 0.017 0.000 0.883 179 E CA -0.532 55.864 56.400 -0.007 0.000 0.761 179 E CB 1.833 31.623 29.700 0.149 0.000 1.156 179 E HN 0.730 nan 8.360 nan 0.000 0.412 180 A N 2.387 125.195 122.820 -0.020 0.000 2.416 180 A HA -0.120 4.201 4.320 0.000 0.000 0.293 180 A C -0.866 176.849 177.584 0.217 0.000 1.452 180 A CA 0.819 52.957 52.037 0.168 0.000 0.738 180 A CB -1.855 17.251 19.000 0.177 0.000 1.123 180 A HN 0.333 nan 8.150 nan 0.000 0.389 181 V N 1.927 121.825 119.914 -0.027 0.000 2.656 181 V HA 0.552 4.672 4.120 0.000 0.000 0.307 181 V C -2.168 173.635 176.094 -0.485 0.000 1.051 181 V CA -1.766 60.466 62.300 -0.114 0.000 0.893 181 V CB 2.239 34.012 31.823 -0.084 0.000 0.999 181 V HN 0.434 nan 8.190 nan 0.000 0.426 182 P HA 0.068 nan 4.420 nan 0.000 0.264 182 P C 1.051 178.128 177.300 -0.373 0.000 1.183 182 P CA 0.381 63.147 63.100 -0.557 0.000 0.763 182 P CB 0.439 32.043 31.700 -0.160 0.000 0.807 183 T N 2.432 116.764 114.554 -0.370 0.000 2.685 183 T HA -0.180 4.170 4.350 0.000 0.000 0.268 183 T C 1.638 176.255 174.700 -0.138 0.000 1.034 183 T CA 1.515 63.483 62.100 -0.221 0.000 1.149 183 T CB -0.585 68.183 68.868 -0.167 0.000 0.860 183 T HN 0.347 nan 8.240 nan 0.000 0.449 184 L N 0.367 121.524 121.223 -0.111 0.000 2.179 184 L HA -0.013 4.327 4.340 0.000 0.000 0.208 184 L C 2.611 179.445 176.870 -0.061 0.000 1.096 184 L CA 0.497 55.296 54.840 -0.068 0.000 0.779 184 L CB -0.481 41.550 42.059 -0.046 0.000 0.922 184 L HN 0.150 nan 8.230 nan 0.000 0.443 185 V N 0.196 120.067 119.914 -0.072 0.000 2.307 185 V HA -0.266 3.854 4.120 0.000 0.000 0.245 185 V C 2.765 178.824 176.094 -0.059 0.000 1.045 185 V CA 1.854 64.122 62.300 -0.054 0.000 1.024 185 V CB -0.902 30.892 31.823 -0.048 0.000 0.651 185 V HN 0.465 nan 8.190 nan 0.000 0.449 186 A N -0.002 122.767 122.820 -0.085 0.000 1.933 186 A HA -0.090 4.230 4.320 0.000 0.000 0.218 186 A C 2.429 179.976 177.584 -0.062 0.000 1.175 186 A CA 1.990 53.980 52.037 -0.077 0.000 0.628 186 A CB -0.752 18.184 19.000 -0.107 0.000 0.814 186 A HN 0.569 nan 8.150 nan 0.000 0.444 187 A N -0.050 122.732 122.820 -0.064 0.000 1.883 187 A HA -0.233 4.087 4.320 0.000 0.000 0.217 187 A C 2.065 179.627 177.584 -0.037 0.000 1.186 187 A CA 1.959 53.966 52.037 -0.049 0.000 0.624 187 A CB -0.585 18.387 19.000 -0.048 0.000 0.822 187 A HN 0.707 nan 8.150 nan 0.000 0.444 188 E N -0.325 119.854 120.200 -0.034 0.000 2.072 188 E HA -0.113 4.237 4.350 0.000 0.000 0.191 188 E C 1.838 178.424 176.600 -0.022 0.000 0.985 188 E CA 1.337 57.722 56.400 -0.024 0.000 0.801 188 E CB -0.143 29.545 29.700 -0.020 0.000 0.750 188 E HN 0.292 nan 8.360 nan 0.000 0.452 189 V N 0.993 120.892 119.914 -0.025 0.000 2.295 189 V HA -0.257 3.863 4.120 0.000 0.000 0.246 189 V C 2.398 178.479 176.094 -0.022 0.000 1.049 189 V CA 2.205 64.493 62.300 -0.021 0.000 1.024 189 V CB -0.791 31.019 31.823 -0.021 0.000 0.648 189 V HN 0.400 nan 8.190 nan 0.000 0.447 190 T N -0.499 114.038 114.554 -0.028 0.000 2.746 190 T HA -0.242 4.108 4.350 0.000 0.000 0.267 190 T C 2.046 176.732 174.700 -0.023 0.000 1.039 190 T CA 1.786 63.869 62.100 -0.028 0.000 1.142 190 T CB -0.268 68.580 68.868 -0.033 0.000 0.866 190 T HN 0.387 nan 8.240 nan 0.000 0.444 191 R N 0.864 121.351 120.500 -0.022 0.000 2.073 191 R HA -0.091 4.249 4.340 0.000 0.000 0.234 191 R C 2.113 178.404 176.300 -0.015 0.000 1.134 191 R CA 1.282 57.371 56.100 -0.018 0.000 0.952 191 R CB -0.025 30.265 30.300 -0.017 0.000 0.850 191 R HN 0.284 nan 8.270 nan 0.000 0.433 192 E N 0.243 120.434 120.200 -0.014 0.000 2.358 192 E HA -0.063 4.287 4.350 0.000 0.000 0.195 192 E C 0.189 176.782 176.600 -0.011 0.000 1.010 192 E CA 0.291 56.685 56.400 -0.011 0.000 0.856 192 E CB 0.068 29.763 29.700 -0.009 0.000 0.795 192 E HN 0.132 nan 8.360 nan 0.000 0.504 193 L N -0.181 121.034 121.223 -0.014 0.000 2.416 193 L HA 0.130 4.470 4.340 0.000 0.000 0.262 193 L C 1.455 178.316 176.870 -0.014 0.000 1.093 193 L CA 0.291 55.123 54.840 -0.014 0.000 0.801 193 L CB 1.502 43.551 42.059 -0.016 0.000 1.191 193 L HN -0.214 nan 8.230 nan 0.000 0.459 194 S N 0.863 116.555 115.700 -0.014 0.000 2.499 194 S HA 0.233 4.703 4.470 0.000 0.000 0.225 194 S C 0.736 175.327 174.600 -0.016 0.000 1.050 194 S CA -0.311 57.881 58.200 -0.014 0.000 0.928 194 S CB -0.084 63.109 63.200 -0.013 0.000 0.803 194 S HN 0.413 nan 8.310 nan 0.000 0.506 195 I N 0.743 121.302 120.570 -0.017 0.000 3.004 195 I HA 0.449 4.620 4.170 0.000 0.000 0.287 195 I C -2.747 173.357 176.117 -0.021 0.000 1.144 195 I CA -2.429 58.859 61.300 -0.019 0.000 1.353 195 I CB -0.047 37.941 38.000 -0.021 0.000 1.417 195 I HN -0.054 nan 8.210 nan 0.000 0.602 196 P HA 0.140 nan 4.420 nan 0.000 0.271 196 P C -0.662 176.620 177.300 -0.029 0.000 1.220 196 P CA -0.102 62.984 63.100 -0.025 0.000 0.768 196 P CB 0.674 32.360 31.700 -0.024 0.000 0.848 197 T N 1.110 115.645 114.554 -0.031 0.000 2.867 197 T HA 0.624 4.975 4.350 0.000 0.000 0.282 197 T C -0.089 174.587 174.700 -0.041 0.000 1.000 197 T CA -0.692 61.386 62.100 -0.038 0.000 1.042 197 T CB 0.466 69.311 68.868 -0.038 0.000 0.973 197 T HN 0.089 nan 8.240 nan 0.000 0.465 198 I N 2.541 123.079 120.570 -0.052 0.000 2.439 198 I HA 0.450 4.620 4.170 0.000 0.000 0.285 198 I C 0.793 176.871 176.117 -0.065 0.000 1.021 198 I CA -0.572 60.700 61.300 -0.047 0.000 1.091 198 I CB 1.010 38.980 38.000 -0.051 0.000 1.242 198 I HN 1.009 nan 8.210 nan 0.000 0.439 199 G N 6.249 115.021 108.800 -0.047 0.000 2.400 199 G HA2 0.698 4.659 3.960 0.000 0.000 0.301 199 G HA3 0.698 4.659 3.960 0.000 0.000 0.301 199 G C -0.921 173.946 174.900 -0.055 0.000 1.154 199 G CA -0.423 44.637 45.100 -0.066 0.000 0.852 199 G HN 0.576 nan 8.290 nan 0.000 0.511 200 I N 0.784 121.281 120.570 -0.123 0.000 2.534 200 I HA 0.494 4.664 4.170 0.000 0.000 0.286 200 I C 0.717 176.600 176.117 -0.390 0.000 1.094 200 I CA 0.087 61.266 61.300 -0.202 0.000 1.055 200 I CB 1.265 39.136 38.000 -0.214 0.000 1.225 200 I HN 1.070 nan 8.210 nan 0.000 0.435 201 G N 4.921 113.500 108.800 -0.368 0.000 2.249 201 G HA2 -0.249 3.711 3.960 0.000 0.000 0.273 201 G HA3 -0.249 3.711 3.960 0.000 0.000 0.273 201 G C 0.456 175.284 174.900 -0.119 0.000 1.036 201 G CA 0.534 45.515 45.100 -0.199 0.000 0.824 201 G HN 1.238 nan 8.290 nan 0.000 0.504 202 A N -0.944 121.784 122.820 -0.152 0.000 2.545 202 A HA 0.749 5.069 4.320 0.000 0.000 0.263 202 A C 1.823 179.294 177.584 -0.188 0.000 1.202 202 A CA 1.347 53.267 52.037 -0.195 0.000 0.959 202 A CB 0.173 19.088 19.000 -0.141 0.000 1.124 202 A HN 2.566 nan 8.150 nan 0.000 0.543 203 G N -1.329 107.376 108.800 -0.159 0.000 2.760 203 G HA2 0.225 4.185 3.960 0.000 0.000 0.246 203 G HA3 0.225 4.185 3.960 0.000 0.000 0.246 203 G C 0.775 175.598 174.900 -0.130 0.000 1.359 203 G CA -0.235 44.779 45.100 -0.144 0.000 0.861 203 G HN 1.460 nan 8.290 nan 0.000 0.541 204 A N -1.110 121.643 122.820 -0.112 0.000 2.238 204 A HA 0.434 4.754 4.320 0.000 0.000 0.210 204 A C 1.435 178.979 177.584 -0.067 0.000 1.179 204 A CA 1.544 53.524 52.037 -0.095 0.000 0.827 204 A CB -0.033 18.919 19.000 -0.081 0.000 0.856 204 A HN 0.540 nan 8.150 nan 0.000 0.488 205 E N 0.101 120.260 120.200 -0.068 0.000 2.320 205 E HA 0.131 4.481 4.350 0.000 0.000 0.189 205 E C -0.250 176.320 176.600 -0.051 0.000 1.100 205 E CA -0.056 56.312 56.400 -0.053 0.000 1.009 205 E CB -0.802 28.866 29.700 -0.052 0.000 1.145 205 E HN 0.536 nan 8.360 nan 0.000 0.454 206 C N -0.178 119.091 119.300 -0.053 0.000 2.325 206 C HA 0.271 4.731 4.460 0.000 0.000 0.370 206 C C 2.049 177.018 174.990 -0.035 0.000 1.217 206 C CA -0.546 58.445 59.018 -0.045 0.000 2.254 206 C CB 1.377 29.087 27.740 -0.050 0.000 2.282 206 C HN 0.310 nan 8.230 nan 0.000 0.564 207 S N 0.095 115.776 115.700 -0.031 0.000 2.555 207 S HA 0.292 4.762 4.470 0.000 0.000 0.230 207 S C 0.668 175.254 174.600 -0.022 0.000 0.978 207 S CA 0.730 58.915 58.200 -0.026 0.000 0.934 207 S CB -0.181 63.005 63.200 -0.024 0.000 0.766 207 S HN 1.127 nan 8.310 nan 0.000 0.533 208 G N -0.011 108.777 108.800 -0.020 0.000 2.441 208 G HA2 0.525 4.486 3.960 0.000 0.000 0.294 208 G HA3 0.525 4.486 3.960 0.000 0.000 0.294 208 G C -2.323 172.584 174.900 0.012 0.000 1.393 208 G CA -0.728 44.367 45.100 -0.009 0.000 0.796 208 G HN -0.072 nan 8.290 nan 0.000 0.494 209 Q N -0.916 118.916 119.800 0.053 0.000 2.397 209 Q HA 0.712 5.052 4.340 0.000 0.000 0.275 209 Q C -1.261 174.855 176.000 0.193 0.000 1.090 209 Q CA -0.868 55.017 55.803 0.136 0.000 0.809 209 Q CB 2.776 31.661 28.738 0.245 0.000 1.362 209 Q HN 0.819 nan 8.270 nan 0.000 0.431 210 V N 2.760 122.781 119.914 0.178 0.000 2.789 210 V HA 0.683 4.803 4.120 0.000 0.000 0.311 210 V C -1.431 174.761 176.094 0.164 0.000 1.073 210 V CA -0.542 61.845 62.300 0.144 0.000 0.921 210 V CB 1.980 33.822 31.823 0.033 0.000 1.009 210 V HN 0.668 nan 8.190 nan 0.000 0.426 211 L N 4.984 126.246 121.223 0.064 0.000 2.376 211 L HA 0.619 4.959 4.340 0.000 0.000 0.258 211 L C -0.745 176.123 176.870 -0.004 0.000 1.013 211 L CA -1.187 53.689 54.840 0.060 0.000 0.822 211 L CB 2.396 44.435 42.059 -0.034 0.000 1.388 211 L HN 0.378 nan 8.230 nan 0.000 0.413 212 V N 2.492 122.457 119.914 0.087 0.000 2.479 212 V HA -0.051 4.069 4.120 0.000 0.000 0.281 212 V C 1.173 177.286 176.094 0.032 0.000 1.031 212 V CA -0.102 62.259 62.300 0.100 0.000 1.038 212 V CB 1.064 32.996 31.823 0.181 0.000 0.981 212 V HN 0.617 nan 8.190 nan 0.000 0.478 213 L N 5.243 126.446 121.223 -0.034 0.000 2.010 213 L HA -0.234 4.107 4.340 0.000 0.000 0.219 213 L C 2.201 178.992 176.870 -0.131 0.000 1.077 213 L CA 2.409 57.150 54.840 -0.164 0.000 0.773 213 L CB -0.789 41.092 42.059 -0.296 0.000 0.892 213 L HN 0.841 nan 8.230 nan 0.000 0.436 214 H N -0.747 118.290 119.070 -0.055 0.000 2.387 214 H HA -0.119 4.437 4.556 0.000 0.000 0.299 214 H C 1.949 177.323 175.328 0.077 0.000 1.090 214 H CA 1.441 57.475 56.048 -0.023 0.000 1.332 214 H CB -0.373 29.394 29.762 0.008 0.000 1.386 214 H HN 0.434 nan 8.280 nan 0.000 0.516 215 D N 0.350 120.894 120.400 0.240 0.000 2.084 215 D HA -0.135 4.506 4.640 0.000 0.000 0.194 215 D C 2.118 178.567 176.300 0.249 0.000 0.990 215 D CA 1.623 55.790 54.000 0.278 0.000 0.826 215 D CB -0.311 40.565 40.800 0.127 0.000 0.971 215 D HN 0.482 nan 8.370 nan 0.000 0.453 216 M N -0.937 118.718 119.600 0.091 0.000 2.476 216 M HA 0.069 4.550 4.480 0.000 0.000 0.262 216 M C 1.543 177.886 176.300 0.071 0.000 1.079 216 M CA 1.302 56.642 55.300 0.067 0.000 1.104 216 M CB -0.551 31.989 32.600 -0.099 0.000 1.409 216 M HN -0.119 nan 8.290 nan 0.000 0.467 217 L N 0.576 121.804 121.223 0.007 0.000 2.592 217 L HA 0.376 4.716 4.340 0.000 0.000 0.227 217 L C 1.142 177.983 176.870 -0.049 0.000 1.127 217 L CA 0.361 55.186 54.840 -0.025 0.000 0.884 217 L CB -0.646 41.352 42.059 -0.100 0.000 1.065 217 L HN 0.742 nan 8.230 nan 0.000 0.457 218 G N 0.001 108.781 108.800 -0.033 0.000 2.176 218 G HA2 -0.249 3.712 3.960 0.000 0.000 0.252 218 G HA3 -0.249 3.712 3.960 0.000 0.000 0.252 218 G C 0.665 175.208 174.900 -0.594 0.000 1.024 218 G CA 0.358 45.224 45.100 -0.389 0.000 0.755 218 G HN 0.155 nan 8.290 nan 0.000 0.507 219 V N 0.236 120.006 119.914 -0.239 0.000 2.719 219 V HA 0.153 4.273 4.120 0.000 0.000 0.252 219 V C 1.828 177.828 176.094 -0.157 0.000 1.065 219 V CA 1.486 63.704 62.300 -0.137 0.000 1.086 219 V CB -0.862 30.990 31.823 0.048 0.000 0.700 219 V HN 0.678 nan 8.190 nan 0.000 0.467 220 F N 2.038 122.003 119.950 0.025 0.000 2.545 220 F HA 0.502 5.029 4.527 0.000 0.000 0.348 220 F C -1.452 174.350 175.800 0.004 0.000 1.163 220 F CA -2.804 55.201 58.000 0.009 0.000 1.331 220 F CB -1.377 37.621 39.000 -0.003 0.000 1.138 220 F HN -0.046 nan 8.300 nan 0.000 0.602 221 P HA 0.439 nan 4.420 nan 0.000 0.283 221 P C 0.482 177.937 177.300 0.258 0.000 1.271 221 P CA 0.360 63.546 63.100 0.144 0.000 0.841 221 P CB 1.284 33.032 31.700 0.079 0.000 1.122 222 G N 0.121 109.021 108.800 0.167 0.000 2.660 222 G HA2 -0.299 3.661 3.960 0.000 0.000 0.321 222 G HA3 -0.299 3.661 3.960 0.000 0.000 0.321 222 G C 0.374 175.379 174.900 0.175 0.000 1.246 222 G CA 0.877 46.059 45.100 0.136 0.000 1.000 222 G HN 0.924 nan 8.290 nan 0.000 0.550 223 K N 1.462 121.904 120.400 0.071 0.000 2.402 223 K HA 0.563 4.883 4.320 0.000 0.000 0.285 223 K C 0.876 177.354 176.600 -0.204 0.000 1.054 223 K CA 1.054 57.325 56.287 -0.027 0.000 1.001 223 K CB 0.149 32.617 32.500 -0.053 0.000 0.946 223 K HN 0.988 nan 8.250 nan 0.000 0.473 224 R N 3.505 123.821 120.500 -0.307 0.000 2.490 224 R HA 0.246 4.586 4.340 0.000 0.000 0.280 224 R C -2.155 173.821 176.300 -0.540 0.000 1.077 224 R CA -1.109 54.512 56.100 -0.798 0.000 1.065 224 R CB 0.311 30.353 30.300 -0.429 0.000 1.003 224 R HN 0.438 nan 8.270 nan 0.000 0.470 225 P HA 0.048 nan 4.420 nan 0.000 0.271 225 P C -0.307 176.676 177.300 -0.529 0.000 1.216 225 P CA -0.230 62.523 63.100 -0.578 0.000 0.776 225 P CB 0.741 31.979 31.700 -0.771 0.000 0.881 226 R N 2.241 122.515 120.500 -0.376 0.000 2.115 226 R HA -0.108 4.233 4.340 0.000 0.000 0.230 226 R C 1.303 177.628 176.300 0.042 0.000 1.111 226 R CA 1.361 57.391 56.100 -0.117 0.000 0.976 226 R CB -0.381 29.914 30.300 -0.009 0.000 0.870 226 R HN 0.567 nan 8.270 nan 0.000 0.445 227 F N -1.258 118.807 119.950 0.193 0.000 2.765 227 F HA 0.328 4.855 4.527 0.000 0.000 0.302 227 F C -0.011 175.955 175.800 0.277 0.000 1.111 227 F CA -0.816 57.343 58.000 0.264 0.000 1.359 227 F CB -0.173 38.951 39.000 0.208 0.000 1.097 227 F HN -0.327 nan 8.300 nan 0.000 0.577 228 V N 1.950 121.847 119.914 -0.028 0.000 2.539 228 V HA 0.267 4.387 4.120 0.000 0.000 0.292 228 V C -0.075 176.080 176.094 0.101 0.000 1.045 228 V CA -1.059 61.283 62.300 0.070 0.000 0.945 228 V CB 1.603 33.336 31.823 -0.151 0.000 0.993 228 V HN 0.229 nan 8.190 nan 0.000 0.464 229 K N 2.555 122.954 120.400 -0.001 0.000 2.221 229 K HA 0.334 4.655 4.320 0.000 0.000 0.258 229 K C -0.872 175.658 176.600 -0.118 0.000 0.944 229 K CA -0.677 55.536 56.287 -0.123 0.000 0.823 229 K CB 1.303 33.511 32.500 -0.485 0.000 1.113 229 K HN 0.738 nan 8.250 nan 0.000 0.431 230 D N 4.344 124.720 120.400 -0.040 0.000 2.352 230 D HA 0.050 4.690 4.640 0.000 0.000 0.245 230 D C -0.040 176.192 176.300 -0.113 0.000 1.224 230 D CA -0.174 53.844 54.000 0.031 0.000 0.879 230 D CB 0.105 40.962 40.800 0.096 0.000 1.057 230 D HN 0.447 nan 8.370 nan 0.000 0.491 231 F N 2.343 122.268 119.950 -0.041 0.000 2.811 231 F HA 0.025 4.552 4.527 0.000 0.000 0.301 231 F C 2.124 177.905 175.800 -0.031 0.000 1.151 231 F CA -0.016 57.958 58.000 -0.043 0.000 1.412 231 F CB 0.086 39.048 39.000 -0.063 0.000 1.113 231 F HN 0.371 nan 8.300 nan 0.000 0.579 232 M N -0.383 119.271 119.600 0.089 0.000 2.296 232 M HA -0.101 4.379 4.480 0.000 0.000 0.265 232 M C 0.603 176.916 176.300 0.021 0.000 1.064 232 M CA 1.101 56.427 55.300 0.044 0.000 1.109 232 M CB -0.922 31.681 32.600 0.006 0.000 1.396 232 M HN 0.095 nan 8.290 nan 0.000 0.430 233 Q N 0.376 120.175 119.800 -0.002 0.000 2.244 233 Q HA 0.256 4.596 4.340 0.000 0.000 0.276 233 Q C 0.975 176.976 176.000 0.001 0.000 1.122 233 Q CA 0.618 56.414 55.803 -0.011 0.000 0.920 233 Q CB -0.134 28.588 28.738 -0.027 0.000 1.186 233 Q HN 0.657 nan 8.270 nan 0.000 0.393 234 G N 2.276 111.081 108.800 0.009 0.000 2.141 234 G HA2 -0.202 3.758 3.960 0.000 0.000 0.242 234 G HA3 -0.202 3.758 3.960 0.000 0.000 0.242 234 G C -0.167 174.749 174.900 0.026 0.000 0.982 234 G CA -0.439 44.670 45.100 0.015 0.000 0.662 234 G HN 0.486 nan 8.290 nan 0.000 0.527 235 Q N -0.591 119.228 119.800 0.031 0.000 2.365 235 Q HA 0.474 4.815 4.340 0.000 0.000 0.269 235 Q C -1.684 174.338 176.000 0.037 0.000 1.061 235 Q CA -1.575 54.251 55.803 0.039 0.000 0.816 235 Q CB 2.464 31.232 28.738 0.050 0.000 1.325 235 Q HN 0.235 nan 8.270 nan 0.000 0.446 236 P HA -0.011 nan 4.420 nan 0.000 0.240 236 P C -0.141 177.190 177.300 0.051 0.000 1.190 236 P CA 0.538 63.663 63.100 0.042 0.000 0.781 236 P CB 0.672 32.399 31.700 0.045 0.000 0.931 237 S N -2.045 113.695 115.700 0.067 0.000 2.588 237 S HA 0.383 4.853 4.470 0.000 0.000 0.269 237 S C 0.705 175.361 174.600 0.092 0.000 1.157 237 S CA -0.797 57.453 58.200 0.084 0.000 0.824 237 S CB 0.392 63.665 63.200 0.123 0.000 1.126 237 S HN -0.188 nan 8.310 nan 0.000 0.464 238 I N 0.439 121.072 120.570 0.105 0.000 2.226 238 I HA -0.074 4.096 4.170 0.000 0.000 0.245 238 I C 2.223 178.412 176.117 0.120 0.000 1.100 238 I CA 1.604 62.974 61.300 0.117 0.000 1.374 238 I CB -0.387 37.706 38.000 0.154 0.000 1.057 238 I HN 0.712 nan 8.210 nan 0.000 0.413 239 F N 2.042 122.003 119.950 0.018 0.000 2.095 239 F HA -0.256 4.271 4.527 0.000 0.000 0.298 239 F C 2.458 178.265 175.800 0.011 0.000 1.104 239 F CA 1.584 59.588 58.000 0.007 0.000 1.232 239 F CB -0.406 38.587 39.000 -0.011 0.000 0.987 239 F HN -0.000 nan 8.300 nan 0.000 0.475 240 A N 0.319 123.082 122.820 -0.095 0.000 1.969 240 A HA 0.025 4.346 4.320 0.000 0.000 0.218 240 A C 2.397 179.903 177.584 -0.130 0.000 1.169 240 A CA 1.532 53.473 52.037 -0.159 0.000 0.635 240 A CB -1.511 17.503 19.000 0.024 0.000 0.810 240 A HN 0.534 nan 8.150 nan 0.000 0.445 241 A N -0.419 122.373 122.820 -0.048 0.000 1.902 241 A HA -0.010 4.310 4.320 0.000 0.000 0.217 241 A C 2.213 179.752 177.584 -0.074 0.000 1.181 241 A CA 1.830 53.874 52.037 0.012 0.000 0.623 241 A CB -0.901 18.133 19.000 0.056 0.000 0.818 241 A HN 0.388 nan 8.150 nan 0.000 0.443 242 V N 0.138 119.966 119.914 -0.143 0.000 2.358 242 V HA -0.235 3.885 4.120 0.000 0.000 0.246 242 V C 2.425 178.381 176.094 -0.231 0.000 1.047 242 V CA 2.046 64.239 62.300 -0.178 0.000 1.035 242 V CB -0.841 30.909 31.823 -0.122 0.000 0.658 242 V HN 0.571 nan 8.190 nan 0.000 0.452 243 E N 0.268 120.241 120.200 -0.378 0.000 2.130 243 E HA -0.261 4.089 4.350 0.000 0.000 0.196 243 E C 2.341 178.809 176.600 -0.221 0.000 0.998 243 E CA 1.530 57.717 56.400 -0.355 0.000 0.806 243 E CB -0.253 29.130 29.700 -0.530 0.000 0.738 243 E HN 0.605 nan 8.360 nan 0.000 0.459 244 A N 0.712 123.433 122.820 -0.165 0.000 1.898 244 A HA -0.209 4.112 4.320 0.000 0.000 0.216 244 A C 2.021 179.454 177.584 -0.253 0.000 1.181 244 A CA 1.410 53.407 52.037 -0.067 0.000 0.620 244 A CB -0.769 18.321 19.000 0.149 0.000 0.819 244 A HN 0.417 nan 8.150 nan 0.000 0.442 245 Y N 0.782 120.614 120.300 -0.779 0.000 2.145 245 Y HA -0.196 4.355 4.550 0.000 0.000 0.286 245 Y C 2.261 177.821 175.900 -0.566 0.000 1.145 245 Y CA 2.064 59.360 58.100 -1.340 0.000 1.148 245 Y CB -0.495 37.205 38.460 -1.267 0.000 0.981 245 Y HN 0.054 nan 8.280 nan 0.000 0.507 246 V N 1.198 120.839 119.914 -0.455 0.000 2.295 246 V HA -0.302 3.818 4.120 0.000 0.000 0.246 246 V C 2.579 178.504 176.094 -0.281 0.000 1.049 246 V CA 2.331 64.418 62.300 -0.356 0.000 1.024 246 V CB -0.823 30.899 31.823 -0.169 0.000 0.648 246 V HN 0.380 nan 8.190 nan 0.000 0.447 247 R N 0.248 120.627 120.500 -0.202 0.000 2.083 247 R HA -0.175 4.165 4.340 0.000 0.000 0.237 247 R C 2.284 178.532 176.300 -0.086 0.000 1.137 247 R CA 1.784 57.816 56.100 -0.114 0.000 0.951 247 R CB -0.487 29.772 30.300 -0.069 0.000 0.851 247 R HN 0.485 nan 8.270 nan 0.000 0.434 248 A N 0.101 122.873 122.820 -0.081 0.000 1.930 248 A HA -0.082 4.238 4.320 0.000 0.000 0.217 248 A C 2.254 179.850 177.584 0.021 0.000 1.175 248 A CA 1.477 53.543 52.037 0.048 0.000 0.627 248 A CB -0.454 18.715 19.000 0.283 0.000 0.815 248 A HN 0.235 nan 8.150 nan 0.000 0.443 249 V N 0.121 119.941 119.914 -0.157 0.000 2.343 249 V HA -0.279 3.841 4.120 0.000 0.000 0.247 249 V C 2.427 178.475 176.094 -0.076 0.000 1.051 249 V CA 2.421 64.646 62.300 -0.125 0.000 1.036 249 V CB -0.635 30.985 31.823 -0.338 0.000 0.654 249 V HN 0.554 nan 8.190 nan 0.000 0.451 250 K N 0.549 120.890 120.400 -0.097 0.000 2.155 250 K HA -0.144 4.177 4.320 0.000 0.000 0.203 250 K C 1.644 178.227 176.600 -0.029 0.000 1.052 250 K CA 1.447 57.700 56.287 -0.058 0.000 0.948 250 K CB -0.244 32.218 32.500 -0.062 0.000 0.728 250 K HN 0.693 nan 8.250 nan 0.000 0.448 251 D N -0.849 119.542 120.400 -0.016 0.000 2.340 251 D HA 0.009 4.649 4.640 0.000 0.000 0.220 251 D C 1.001 177.311 176.300 0.016 0.000 1.039 251 D CA 0.719 54.721 54.000 0.004 0.000 0.866 251 D CB 0.267 41.075 40.800 0.013 0.000 0.913 251 D HN 0.218 nan 8.370 nan 0.000 0.523 252 G N 0.023 108.835 108.800 0.019 0.000 2.143 252 G HA2 -0.325 3.635 3.960 0.000 0.000 0.249 252 G HA3 -0.325 3.635 3.960 0.000 0.000 0.249 252 G C 0.976 175.903 174.900 0.045 0.000 0.981 252 G CA 0.777 45.889 45.100 0.020 0.000 0.665 252 G HN 0.777 nan 8.290 nan 0.000 0.528 253 S N -1.429 114.324 115.700 0.089 0.000 2.540 253 S HA 0.584 5.054 4.470 0.000 0.000 0.218 253 S C 0.360 175.097 174.600 0.229 0.000 0.977 253 S CA -0.068 58.205 58.200 0.122 0.000 0.918 253 S CB 0.304 63.579 63.200 0.125 0.000 0.806 253 S HN 0.866 nan 8.310 nan 0.000 0.496 254 F N 4.013 124.027 119.950 0.107 0.000 2.443 254 F HA 0.651 5.179 4.527 0.000 0.000 0.335 254 F C -2.708 173.136 175.800 0.074 0.000 1.104 254 F CA -2.375 55.702 58.000 0.129 0.000 1.013 254 F CB 1.650 40.793 39.000 0.238 0.000 1.136 254 F HN -0.074 nan 8.300 nan 0.000 0.470 255 P HA 0.279 nan 4.420 nan 0.000 0.279 255 P C -0.418 176.756 177.300 -0.210 0.000 1.239 255 P CA -0.191 62.232 63.100 -1.128 0.000 0.789 255 P CB 1.264 32.438 31.700 -0.877 0.000 0.933 256 G N 2.580 111.488 108.800 0.180 0.000 2.547 256 G HA2 0.326 4.286 3.960 0.000 0.000 0.291 256 G HA3 0.326 4.286 3.960 0.000 0.000 0.291 256 G C -1.554 173.355 174.900 0.016 0.000 1.211 256 G CA -1.415 43.756 45.100 0.119 0.000 0.950 256 G HN 0.289 nan 8.290 nan 0.000 0.504 257 P HA -0.090 nan 4.420 nan 0.000 0.219 257 P C 0.853 178.115 177.300 -0.063 0.000 1.146 257 P CA 1.126 64.205 63.100 -0.035 0.000 0.808 257 P CB 0.263 31.948 31.700 -0.026 0.000 0.779 258 E N -0.961 119.145 120.200 -0.157 0.000 2.347 258 E HA -0.144 4.206 4.350 0.000 0.000 0.196 258 E C 1.191 177.640 176.600 -0.250 0.000 1.008 258 E CA 0.935 57.196 56.400 -0.232 0.000 0.852 258 E CB -1.128 28.359 29.700 -0.356 0.000 0.783 258 E HN 0.573 nan 8.360 nan 0.000 0.505 259 H N -0.787 118.312 119.070 0.048 0.000 2.529 259 H HA 0.356 4.912 4.556 0.000 0.000 0.277 259 H C -0.299 175.114 175.328 0.141 0.000 1.004 259 H CA -0.027 56.079 56.048 0.098 0.000 1.167 259 H CB 0.620 30.404 29.762 0.036 0.000 1.445 259 H HN -0.078 nan 8.280 nan 0.000 0.554 260 S N 0.256 116.059 115.700 0.172 0.000 2.599 260 S HA 0.588 5.059 4.470 0.000 0.000 0.287 260 S C -0.908 173.795 174.600 0.171 0.000 1.105 260 S CA -1.001 57.257 58.200 0.097 0.000 0.899 260 S CB 1.959 65.138 63.200 -0.035 0.000 1.100 260 S HN 0.313 nan 8.310 nan 0.000 0.482 261 F N 0.000 119.966 119.950 0.027 0.000 2.286 261 F HA 0.000 4.527 4.527 0.000 0.000 0.279 261 F CA 0.000 58.011 58.000 0.018 0.000 1.383 261 F CB 0.000 39.018 39.000 0.030 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574