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 2wyu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLTVDLSGKK ALVMGVTNQR SLGFAIAAKL KEAGAEVALS YQAERLRPEA DATA SEQUENCE EKLAEALGGA LLFRADVTQD EELDALFAGV KEAFGGLDYL VHAIAFAPRE DATA SEQUENCE AMEGRYIDTR RQDWLLALEV SAYSLVAVAR RAEPLLREGG GIVTLTYYAS DATA SEQUENCE EKVVPKYNVM AIAKAALEAS VRYLAYELGP KGVRVNAISA GPVXXXXXXX DATA SEQUENCE XXXXXXXYDR VAQTAPLRRN ITQEEVGNLG LFLLSPLASG ITGEVVYVDA DATA SEQUENCE GYHIMGMEL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.007 0.000 1.302 2 L N 1.323 122.554 121.223 0.013 0.000 2.331 2 L HA 0.890 5.230 4.340 0.000 0.000 0.275 2 L C -0.115 176.765 176.870 0.018 0.000 1.022 2 L CA -0.465 54.385 54.840 0.017 0.000 0.812 2 L CB 2.211 44.283 42.059 0.023 0.000 1.257 2 L HN 0.816 nan 8.230 nan 0.000 0.435 3 T N -0.215 114.350 114.554 0.018 0.000 2.876 3 T HA 0.538 4.888 4.350 0.000 0.000 0.289 3 T C -0.807 173.905 174.700 0.020 0.000 1.014 3 T CA -0.759 61.351 62.100 0.017 0.000 0.986 3 T CB 1.917 70.792 68.868 0.013 0.000 1.021 3 T HN 0.304 nan 8.240 nan 0.000 0.458 4 V N 2.439 122.365 119.914 0.020 0.000 2.334 4 V HA 0.542 4.662 4.120 0.000 0.000 0.281 4 V C -1.212 174.890 176.094 0.014 0.000 1.016 4 V CA -0.534 61.777 62.300 0.019 0.000 0.832 4 V CB 0.889 32.724 31.823 0.021 0.000 0.999 4 V HN 1.050 nan 8.190 nan 0.000 0.439 5 D N 5.656 126.065 120.400 0.015 0.000 2.441 5 D HA 0.338 4.978 4.640 0.000 0.000 0.231 5 D C 0.354 176.667 176.300 0.022 0.000 1.073 5 D CA -0.254 53.755 54.000 0.014 0.000 0.850 5 D CB 1.337 42.143 40.800 0.010 0.000 1.062 5 D HN 0.568 nan 8.370 nan 0.000 0.524 6 L N 2.583 123.824 121.223 0.029 0.000 2.791 6 L HA 0.169 4.509 4.340 0.000 0.000 0.239 6 L C 0.717 177.606 176.870 0.031 0.000 1.203 6 L CA -0.417 54.458 54.840 0.058 0.000 1.002 6 L CB -0.390 41.729 42.059 0.101 0.000 1.295 6 L HN 0.290 nan 8.230 nan 0.000 0.504 7 S N -0.253 115.452 115.700 0.008 0.000 2.558 7 S HA 0.315 4.786 4.470 0.000 0.000 0.288 7 S C 1.411 175.995 174.600 -0.027 0.000 1.318 7 S CA 0.220 58.414 58.200 -0.010 0.000 1.056 7 S CB 1.180 64.374 63.200 -0.009 0.000 0.853 7 S HN 0.583 nan 8.310 nan 0.000 0.505 8 G N 1.175 109.945 108.800 -0.051 0.000 2.205 8 G HA2 -0.223 3.737 3.960 0.000 0.000 0.261 8 G HA3 -0.223 3.737 3.960 0.000 0.000 0.261 8 G C 0.010 174.835 174.900 -0.124 0.000 0.980 8 G CA 0.265 45.319 45.100 -0.076 0.000 0.632 8 G HN 0.710 nan 8.290 nan 0.000 0.533 9 K N 0.388 120.718 120.400 -0.117 0.000 2.098 9 K HA 0.625 4.945 4.320 0.000 0.000 0.261 9 K C -0.010 176.428 176.600 -0.271 0.000 0.987 9 K CA -0.410 55.762 56.287 -0.192 0.000 0.916 9 K CB 1.274 33.723 32.500 -0.084 0.000 1.039 9 K HN 0.093 nan 8.250 nan 0.000 0.455 10 K N 0.830 120.987 120.400 -0.405 0.000 2.376 10 K HA 0.533 4.853 4.320 0.000 0.000 0.257 10 K C -0.862 175.586 176.600 -0.253 0.000 0.939 10 K CA -0.686 55.290 56.287 -0.517 0.000 0.809 10 K CB 2.169 34.218 32.500 -0.752 0.000 1.121 10 K HN 0.686 nan 8.250 nan 0.000 0.425 11 A N 2.977 125.767 122.820 -0.050 0.000 2.342 11 A HA 0.656 4.977 4.320 0.000 0.000 0.323 11 A C -1.213 176.506 177.584 0.225 0.000 1.125 11 A CA -0.740 51.392 52.037 0.158 0.000 0.785 11 A CB 0.910 20.039 19.000 0.214 0.000 1.221 11 A HN 0.563 nan 8.150 nan 0.000 0.463 12 L N 3.372 124.712 121.223 0.195 0.000 2.287 12 L HA 0.687 5.027 4.340 0.000 0.000 0.287 12 L C -1.038 175.902 176.870 0.117 0.000 1.022 12 L CA -0.215 54.711 54.840 0.143 0.000 0.814 12 L CB 1.607 43.689 42.059 0.038 0.000 1.217 12 L HN 0.391 nan 8.230 nan 0.000 0.420 13 V N 6.574 126.549 119.914 0.101 0.000 2.409 13 V HA 0.538 4.658 4.120 0.000 0.000 0.291 13 V C 0.054 176.188 176.094 0.068 0.000 1.020 13 V CA -0.433 61.914 62.300 0.080 0.000 0.848 13 V CB 1.461 33.319 31.823 0.058 0.000 0.990 13 V HN 0.793 nan 8.190 nan 0.000 0.430 14 M N 3.130 122.761 119.600 0.051 0.000 2.465 14 M HA 0.669 5.149 4.480 0.000 0.000 0.316 14 M C 0.898 177.188 176.300 -0.018 0.000 1.121 14 M CA -0.167 55.148 55.300 0.025 0.000 0.934 14 M CB 2.053 34.671 32.600 0.030 0.000 1.692 14 M HN 0.868 nan 8.290 nan 0.000 0.444 15 G N 1.449 110.245 108.800 -0.007 0.000 2.176 15 G HA2 -0.155 3.805 3.960 0.000 0.000 0.232 15 G HA3 -0.155 3.805 3.960 0.000 0.000 0.232 15 G C -0.342 174.572 174.900 0.024 0.000 0.986 15 G CA -0.480 44.606 45.100 -0.023 0.000 0.643 15 G HN 0.561 nan 8.290 nan 0.000 0.522 16 V N 1.990 121.940 119.914 0.061 0.000 2.461 16 V HA 0.556 4.676 4.120 0.000 0.000 0.275 16 V C 1.437 177.587 176.094 0.093 0.000 1.047 16 V CA 1.049 63.409 62.300 0.099 0.000 0.955 16 V CB 1.223 33.139 31.823 0.154 0.000 0.988 16 V HN 0.727 nan 8.190 nan 0.000 0.471 17 T N -0.041 114.555 114.554 0.069 0.000 3.004 17 T HA 0.249 4.600 4.350 0.000 0.000 0.266 17 T C 0.420 175.124 174.700 0.006 0.000 0.986 17 T CA -0.205 61.920 62.100 0.041 0.000 0.902 17 T CB 0.145 69.030 68.868 0.029 0.000 1.118 17 T HN 0.515 nan 8.240 nan 0.000 0.522 18 N N 0.220 118.915 118.700 -0.007 0.000 2.484 18 N HA 0.209 4.949 4.740 0.000 0.000 0.269 18 N C -0.070 175.309 175.510 -0.217 0.000 1.237 18 N CA -0.339 52.655 53.050 -0.094 0.000 0.838 18 N CB 2.244 40.692 38.487 -0.065 0.000 1.593 18 N HN 0.043 nan 8.380 nan 0.000 0.485 19 Q N 0.375 119.899 119.800 -0.460 0.000 2.224 19 Q HA 0.068 4.409 4.340 0.000 0.000 0.203 19 Q C 0.043 175.773 176.000 -0.449 0.000 0.970 19 Q CA 1.007 56.228 55.803 -0.969 0.000 0.865 19 Q CB 0.275 28.504 28.738 -0.848 0.000 0.922 19 Q HN 0.189 nan 8.270 nan 0.000 0.445 20 R N 1.457 121.834 120.500 -0.205 0.000 3.436 20 R HA 0.196 4.536 4.340 0.000 0.000 0.247 20 R C -0.613 175.679 176.300 -0.013 0.000 1.434 20 R CA -0.001 56.056 56.100 -0.073 0.000 1.543 20 R CB 0.461 30.722 30.300 -0.065 0.000 1.289 20 R HN 0.078 nan 8.270 nan 0.000 0.664 21 S N -0.792 114.937 115.700 0.049 0.000 2.596 21 S HA 0.346 4.816 4.470 0.000 0.000 0.270 21 S C 0.762 175.437 174.600 0.125 0.000 1.155 21 S CA -0.980 57.268 58.200 0.080 0.000 0.827 21 S CB 1.303 64.553 63.200 0.084 0.000 1.130 21 S HN 0.263 nan 8.310 nan 0.000 0.467 22 L N 1.000 122.279 121.223 0.093 0.000 2.109 22 L HA 0.144 4.485 4.340 0.000 0.000 0.207 22 L C 2.731 179.654 176.870 0.089 0.000 1.086 22 L CA 1.565 56.456 54.840 0.085 0.000 0.760 22 L CB -1.125 40.971 42.059 0.062 0.000 0.910 22 L HN 0.982 nan 8.230 nan 0.000 0.437 23 G N -0.188 108.667 108.800 0.091 0.000 2.422 23 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 23 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 23 G C 1.520 176.473 174.900 0.088 0.000 1.146 23 G CA 0.436 45.583 45.100 0.078 0.000 0.769 23 G HN 0.266 nan 8.290 nan 0.000 0.547 24 F N 2.284 122.246 119.950 0.021 0.000 2.134 24 F HA 0.053 4.580 4.527 0.000 0.000 0.299 24 F C 2.814 178.627 175.800 0.021 0.000 1.097 24 F CA 1.366 59.379 58.000 0.021 0.000 1.264 24 F CB -0.112 38.898 39.000 0.016 0.000 1.001 24 F HN 0.226 nan 8.300 nan 0.000 0.479 25 A N 0.601 123.521 122.820 0.167 0.000 1.902 25 A HA -0.169 4.151 4.320 0.000 0.000 0.217 25 A C 2.242 179.814 177.584 -0.020 0.000 1.181 25 A CA 2.014 54.105 52.037 0.090 0.000 0.623 25 A CB -1.186 17.880 19.000 0.110 0.000 0.818 25 A HN 0.501 nan 8.150 nan 0.000 0.443 26 I N -0.312 120.246 120.570 -0.021 0.000 2.252 26 I HA -0.255 3.915 4.170 0.000 0.000 0.245 26 I C 2.977 179.037 176.117 -0.095 0.000 1.102 26 I CA 0.978 62.252 61.300 -0.042 0.000 1.385 26 I CB -0.402 37.588 38.000 -0.015 0.000 1.064 26 I HN 0.346 nan 8.210 nan 0.000 0.414 27 A N 0.913 123.643 122.820 -0.150 0.000 1.908 27 A HA -0.224 4.096 4.320 0.000 0.000 0.218 27 A C 2.544 179.981 177.584 -0.244 0.000 1.181 27 A CA 2.098 54.015 52.037 -0.200 0.000 0.627 27 A CB -0.877 17.952 19.000 -0.286 0.000 0.818 27 A HN 0.449 nan 8.150 nan 0.000 0.445 28 A N -0.620 121.997 122.820 -0.339 0.000 1.898 28 A HA -0.120 4.200 4.320 0.000 0.000 0.216 28 A C 2.091 179.607 177.584 -0.113 0.000 1.181 28 A CA 1.697 53.584 52.037 -0.250 0.000 0.620 28 A CB -0.303 18.566 19.000 -0.218 0.000 0.819 28 A HN 0.368 nan 8.150 nan 0.000 0.442 29 K N -0.202 120.147 120.400 -0.085 0.000 2.155 29 K HA 0.054 4.374 4.320 0.000 0.000 0.203 29 K C 1.874 178.440 176.600 -0.056 0.000 1.052 29 K CA 0.770 57.026 56.287 -0.050 0.000 0.948 29 K CB -0.541 31.939 32.500 -0.033 0.000 0.728 29 K HN 0.534 nan 8.250 nan 0.000 0.448 30 L N 1.064 122.244 121.223 -0.072 0.000 2.046 30 L HA -0.188 4.153 4.340 0.000 0.000 0.208 30 L C 2.438 179.288 176.870 -0.033 0.000 1.077 30 L CA 1.187 55.991 54.840 -0.060 0.000 0.747 30 L CB -0.339 41.691 42.059 -0.049 0.000 0.896 30 L HN 0.054 nan 8.230 nan 0.000 0.432 31 K N 0.182 120.554 120.400 -0.047 0.000 2.032 31 K HA -0.249 4.071 4.320 0.000 0.000 0.209 31 K C 1.940 178.526 176.600 -0.023 0.000 1.048 31 K CA 1.561 57.827 56.287 -0.034 0.000 0.927 31 K CB -0.330 32.139 32.500 -0.051 0.000 0.712 31 K HN 0.368 nan 8.250 nan 0.000 0.441 32 E N 0.346 120.530 120.200 -0.026 0.000 2.153 32 E HA -0.140 4.210 4.350 0.000 0.000 0.194 32 E C 1.554 178.150 176.600 -0.008 0.000 0.988 32 E CA 1.054 57.446 56.400 -0.013 0.000 0.811 32 E CB 0.006 29.700 29.700 -0.011 0.000 0.746 32 E HN 0.274 nan 8.360 nan 0.000 0.466 33 A N -0.358 122.455 122.820 -0.012 0.000 2.206 33 A HA 0.193 4.513 4.320 0.000 0.000 0.211 33 A C 1.744 179.329 177.584 0.003 0.000 1.158 33 A CA 1.091 53.125 52.037 -0.005 0.000 0.761 33 A CB -0.197 18.794 19.000 -0.016 0.000 0.801 33 A HN 0.509 nan 8.150 nan 0.000 0.473 34 G N -2.650 106.150 108.800 0.001 0.000 2.205 34 G HA2 0.197 4.157 3.960 0.000 0.000 0.180 34 G HA3 0.197 4.157 3.960 0.000 0.000 0.180 34 G C 0.381 175.280 174.900 -0.001 0.000 1.004 34 G CA 0.069 45.170 45.100 0.001 0.000 0.670 34 G HN 1.413 nan 8.290 nan 0.000 0.496 35 A N 0.136 122.964 122.820 0.012 0.000 2.351 35 A HA 0.664 4.985 4.320 0.000 0.000 0.257 35 A C 0.386 177.953 177.584 -0.028 0.000 1.087 35 A CA 0.601 52.645 52.037 0.011 0.000 0.798 35 A CB 0.561 19.620 19.000 0.099 0.000 1.033 35 A HN 0.614 nan 8.150 nan 0.000 0.488 36 E N 0.724 120.867 120.200 -0.095 0.000 2.266 36 E HA 0.528 4.878 4.350 0.000 0.000 0.277 36 E C -1.376 175.192 176.600 -0.053 0.000 1.018 36 E CA -0.463 55.880 56.400 -0.094 0.000 0.840 36 E CB 1.111 30.692 29.700 -0.197 0.000 1.082 36 E HN 0.358 nan 8.360 nan 0.000 0.395 37 V N 2.721 122.686 119.914 0.085 0.000 2.540 37 V HA 0.609 4.729 4.120 0.000 0.000 0.302 37 V C -0.471 175.805 176.094 0.302 0.000 1.035 37 V CA -0.713 61.685 62.300 0.162 0.000 0.873 37 V CB 1.471 33.336 31.823 0.070 0.000 0.992 37 V HN 0.805 nan 8.190 nan 0.000 0.428 38 A N 5.874 128.925 122.820 0.386 0.000 2.304 38 A HA 0.879 5.199 4.320 0.000 0.000 0.323 38 A C -0.832 176.881 177.584 0.216 0.000 1.195 38 A CA -0.494 51.735 52.037 0.320 0.000 0.826 38 A CB 0.673 19.874 19.000 0.335 0.000 1.184 38 A HN 0.797 nan 8.150 nan 0.000 0.496 39 L N 2.398 123.730 121.223 0.182 0.000 2.309 39 L HA 0.482 4.822 4.340 0.000 0.000 0.282 39 L C 0.804 177.797 176.870 0.205 0.000 1.036 39 L CA -0.542 54.394 54.840 0.160 0.000 0.806 39 L CB 1.974 44.116 42.059 0.139 0.000 1.220 39 L HN 0.861 nan 8.230 nan 0.000 0.429 40 S N 1.503 117.294 115.700 0.151 0.000 2.632 40 S HA 0.661 5.131 4.470 0.000 0.000 0.271 40 S C -0.839 173.875 174.600 0.190 0.000 1.260 40 S CA -0.518 57.755 58.200 0.123 0.000 1.010 40 S CB 1.275 64.485 63.200 0.018 0.000 0.965 40 S HN 0.501 nan 8.310 nan 0.000 0.534 41 Y N -1.556 118.760 120.300 0.028 0.000 2.571 41 Y HA 0.517 5.067 4.550 0.000 0.000 0.341 41 Y C 0.710 176.611 175.900 0.002 0.000 1.076 41 Y CA -1.172 56.934 58.100 0.010 0.000 1.029 41 Y CB 1.294 39.755 38.460 0.002 0.000 1.308 41 Y HN 0.657 nan 8.280 nan 0.000 0.461 42 Q N 1.915 121.755 119.800 0.067 0.000 2.163 42 Q HA 0.466 4.806 4.340 0.000 0.000 0.198 42 Q C -0.302 175.666 176.000 -0.052 0.000 0.954 42 Q CA 1.101 56.885 55.803 -0.031 0.000 0.851 42 Q CB 0.248 28.977 28.738 -0.015 0.000 0.928 42 Q HN 0.871 nan 8.270 nan 0.000 0.459 43 A N -0.277 122.574 122.820 0.052 0.000 2.574 43 A HA 0.291 4.611 4.320 0.000 0.000 0.297 43 A C -0.324 177.382 177.584 0.204 0.000 1.062 43 A CA -0.488 51.584 52.037 0.058 0.000 0.686 43 A CB 1.423 20.445 19.000 0.035 0.000 1.285 43 A HN 0.148 nan 8.150 nan 0.000 0.403 44 E N 0.912 121.209 120.200 0.162 0.000 2.204 44 E HA -0.204 4.146 4.350 0.000 0.000 0.195 44 E C 1.893 178.569 176.600 0.127 0.000 0.990 44 E CA 2.021 58.558 56.400 0.228 0.000 0.821 44 E CB -0.141 29.636 29.700 0.128 0.000 0.750 44 E HN 0.661 nan 8.360 nan 0.000 0.477 45 R N 0.020 120.567 120.500 0.078 0.000 2.241 45 R HA -0.074 4.266 4.340 0.000 0.000 0.224 45 R C 1.459 177.771 176.300 0.020 0.000 1.101 45 R CA 1.244 57.365 56.100 0.035 0.000 0.995 45 R CB -0.464 29.849 30.300 0.022 0.000 0.870 45 R HN 0.232 nan 8.270 nan 0.000 0.463 46 L N 0.736 121.990 121.223 0.051 0.000 2.611 46 L HA 0.228 4.568 4.340 0.000 0.000 0.229 46 L C 2.186 178.978 176.870 -0.130 0.000 1.137 46 L CA -0.268 54.576 54.840 0.008 0.000 0.901 46 L CB -0.078 42.027 42.059 0.076 0.000 1.098 46 L HN 0.080 nan 8.230 nan 0.000 0.456 47 R N 1.882 122.268 120.500 -0.191 0.000 2.096 47 R HA -0.147 4.193 4.340 0.000 0.000 0.240 47 R C -0.672 175.447 176.300 -0.302 0.000 1.139 47 R CA 1.971 57.806 56.100 -0.441 0.000 0.952 47 R CB -1.362 28.788 30.300 -0.250 0.000 0.854 47 R HN 0.146 nan 8.270 nan 0.000 0.436 48 P HA -0.094 nan 4.420 nan 0.000 0.215 48 P C 0.614 177.844 177.300 -0.115 0.000 1.153 48 P CA 1.470 64.498 63.100 -0.120 0.000 0.853 48 P CB 0.020 31.674 31.700 -0.077 0.000 0.788 49 E N -0.268 119.867 120.200 -0.109 0.000 2.051 49 E HA -0.150 4.200 4.350 0.000 0.000 0.192 49 E C 2.168 178.710 176.600 -0.096 0.000 0.991 49 E CA 1.597 57.947 56.400 -0.084 0.000 0.799 49 E CB -1.152 28.514 29.700 -0.057 0.000 0.748 49 E HN 0.114 nan 8.360 nan 0.000 0.449 50 A N 0.954 123.674 122.820 -0.167 0.000 1.908 50 A HA -0.279 4.041 4.320 0.000 0.000 0.218 50 A C 2.001 179.504 177.584 -0.136 0.000 1.181 50 A CA 1.836 53.766 52.037 -0.177 0.000 0.627 50 A CB -0.544 18.183 19.000 -0.455 0.000 0.818 50 A HN 0.221 nan 8.150 nan 0.000 0.445 51 E N -0.336 119.763 120.200 -0.170 0.000 2.077 51 E HA -0.181 4.169 4.350 0.000 0.000 0.193 51 E C 2.065 178.632 176.600 -0.055 0.000 0.989 51 E CA 1.326 57.659 56.400 -0.111 0.000 0.800 51 E CB -0.120 29.509 29.700 -0.118 0.000 0.746 51 E HN 0.561 nan 8.360 nan 0.000 0.452 52 K N 0.378 120.747 120.400 -0.053 0.000 2.097 52 K HA -0.104 4.216 4.320 0.000 0.000 0.205 52 K C 2.167 178.768 176.600 0.002 0.000 1.050 52 K CA 0.771 57.039 56.287 -0.031 0.000 0.938 52 K CB -0.041 32.430 32.500 -0.047 0.000 0.718 52 K HN 0.138 nan 8.250 nan 0.000 0.442 53 L N 0.296 121.533 121.223 0.023 0.000 2.027 53 L HA -0.152 4.188 4.340 0.000 0.000 0.206 53 L C 2.602 179.587 176.870 0.191 0.000 1.074 53 L CA 1.092 56.013 54.840 0.134 0.000 0.745 53 L CB -0.614 41.543 42.059 0.162 0.000 0.898 53 L HN 0.161 nan 8.230 nan 0.000 0.433 54 A N 0.072 122.947 122.820 0.092 0.000 1.908 54 A HA -0.274 4.046 4.320 0.000 0.000 0.218 54 A C 2.195 179.819 177.584 0.066 0.000 1.181 54 A CA 2.062 54.139 52.037 0.067 0.000 0.627 54 A CB -0.504 18.504 19.000 0.013 0.000 0.818 54 A HN 0.404 nan 8.150 nan 0.000 0.445 55 E N 0.234 120.463 120.200 0.049 0.000 2.077 55 E HA -0.055 4.295 4.350 0.000 0.000 0.193 55 E C 1.958 178.603 176.600 0.074 0.000 0.989 55 E CA 1.545 57.969 56.400 0.041 0.000 0.800 55 E CB -0.480 29.230 29.700 0.017 0.000 0.746 55 E HN 0.473 nan 8.360 nan 0.000 0.452 56 A N 0.163 123.055 122.820 0.119 0.000 2.019 56 A HA -0.079 4.242 4.320 0.000 0.000 0.219 56 A C 2.074 179.817 177.584 0.264 0.000 1.164 56 A CA 1.092 53.242 52.037 0.188 0.000 0.644 56 A CB -0.509 18.607 19.000 0.193 0.000 0.805 56 A HN 0.347 nan 8.150 nan 0.000 0.449 57 L N -1.297 120.047 121.223 0.201 0.000 2.554 57 L HA 0.168 4.508 4.340 0.000 0.000 0.226 57 L C 1.607 178.499 176.870 0.036 0.000 1.137 57 L CA 0.509 55.383 54.840 0.057 0.000 0.863 57 L CB -0.218 41.821 42.059 -0.033 0.000 0.985 57 L HN 0.562 nan 8.230 nan 0.000 0.451 58 G N 0.181 109.013 108.800 0.052 0.000 2.147 58 G HA2 -0.066 3.894 3.960 0.000 0.000 0.244 58 G HA3 -0.066 3.894 3.960 0.000 0.000 0.244 58 G C 0.500 175.417 174.900 0.027 0.000 1.005 58 G CA 0.028 45.148 45.100 0.034 0.000 0.713 58 G HN 0.832 nan 8.290 nan 0.000 0.515 59 G N -1.919 106.900 108.800 0.031 0.000 3.226 59 G HA2 0.597 4.557 3.960 0.000 0.000 0.685 59 G HA3 0.597 4.557 3.960 0.000 0.000 0.685 59 G C -0.340 174.583 174.900 0.039 0.000 1.207 59 G CA 0.854 45.971 45.100 0.029 0.000 0.877 59 G HN 2.552 nan 8.290 nan 0.000 0.585 60 A N 2.478 125.322 122.820 0.040 0.000 2.555 60 A HA 0.772 5.092 4.320 0.000 0.000 0.297 60 A C -0.118 177.486 177.584 0.033 0.000 1.060 60 A CA -0.665 51.411 52.037 0.064 0.000 0.710 60 A CB 1.006 20.043 19.000 0.062 0.000 1.282 60 A HN 1.522 nan 8.150 nan 0.000 0.399 61 L N 1.848 123.103 121.223 0.054 0.000 2.483 61 L HA 0.315 4.655 4.340 0.000 0.000 0.276 61 L C -0.434 176.347 176.870 -0.149 0.000 1.213 61 L CA 0.202 54.986 54.840 -0.094 0.000 0.843 61 L CB 0.335 42.337 42.059 -0.096 0.000 1.107 61 L HN 0.600 nan 8.230 nan 0.000 0.487 62 L N 2.914 123.922 121.223 -0.359 0.000 2.365 62 L HA 0.544 4.885 4.340 0.000 0.000 0.273 62 L C -1.123 175.492 176.870 -0.425 0.000 1.000 62 L CA -0.376 54.362 54.840 -0.171 0.000 0.819 62 L CB 1.779 43.815 42.059 -0.038 0.000 1.284 62 L HN 0.341 nan 8.230 nan 0.000 0.418 63 F N 1.278 121.293 119.950 0.109 0.000 2.561 63 F HA 0.471 4.999 4.527 0.000 0.000 0.313 63 F C 0.107 175.662 175.800 -0.408 0.000 1.126 63 F CA -0.622 57.318 58.000 -0.100 0.000 0.918 63 F CB 1.949 40.841 39.000 -0.179 0.000 1.199 63 F HN 0.353 nan 8.300 nan 0.000 0.444 64 R N 2.451 122.648 120.500 -0.504 0.000 2.298 64 R HA 0.807 5.147 4.340 0.000 0.000 0.310 64 R C -1.190 174.907 176.300 -0.338 0.000 1.068 64 R CA -0.171 55.422 56.100 -0.844 0.000 0.957 64 R CB 0.663 30.562 30.300 -0.669 0.000 1.003 64 R HN 0.850 nan 8.270 nan 0.000 0.454 65 A N 3.938 126.590 122.820 -0.280 0.000 2.565 65 A HA 0.179 4.499 4.320 0.000 0.000 0.298 65 A C -1.816 175.710 177.584 -0.096 0.000 1.062 65 A CA -0.878 51.079 52.037 -0.135 0.000 0.723 65 A CB 1.537 20.486 19.000 -0.085 0.000 1.282 65 A HN 0.738 nan 8.150 nan 0.000 0.400 66 D N 2.323 122.687 120.400 -0.060 0.000 2.232 66 D HA 0.322 4.962 4.640 0.000 0.000 0.242 66 D C 1.324 177.622 176.300 -0.003 0.000 1.093 66 D CA 0.159 54.136 54.000 -0.039 0.000 0.845 66 D CB 1.914 42.690 40.800 -0.040 0.000 1.124 66 D HN 0.747 nan 8.370 nan 0.000 0.467 67 V N 1.970 121.891 119.914 0.011 0.000 3.444 67 V HA -0.068 4.052 4.120 0.000 0.000 0.271 67 V C 1.720 177.862 176.094 0.079 0.000 1.188 67 V CA 1.619 63.950 62.300 0.053 0.000 1.168 67 V CB -1.228 30.635 31.823 0.067 0.000 0.810 67 V HN 0.668 nan 8.190 nan 0.000 0.500 68 T N -3.008 111.579 114.554 0.056 0.000 3.148 68 T HA 0.120 4.470 4.350 0.000 0.000 0.253 68 T C 0.746 175.484 174.700 0.063 0.000 1.134 68 T CA 0.162 62.305 62.100 0.072 0.000 1.051 68 T CB -0.179 68.714 68.868 0.041 0.000 0.959 68 T HN 0.515 nan 8.240 nan 0.000 0.525 69 Q N 1.587 121.417 119.800 0.050 0.000 2.381 69 Q HA 0.317 4.657 4.340 0.000 0.000 0.263 69 Q C -0.212 175.818 176.000 0.050 0.000 1.030 69 Q CA -0.468 55.359 55.803 0.039 0.000 0.772 69 Q CB 1.758 30.506 28.738 0.017 0.000 1.232 69 Q HN 0.241 nan 8.270 nan 0.000 0.476 70 D N 1.595 122.030 120.400 0.058 0.000 2.123 70 D HA -0.179 4.461 4.640 0.000 0.000 0.196 70 D C 1.061 177.387 176.300 0.044 0.000 0.992 70 D CA 1.332 55.369 54.000 0.061 0.000 0.833 70 D CB 0.569 41.407 40.800 0.062 0.000 0.954 70 D HN 0.571 nan 8.370 nan 0.000 0.455 71 E N 0.529 120.748 120.200 0.031 0.000 2.110 71 E HA -0.160 4.191 4.350 0.000 0.000 0.193 71 E C 1.983 178.596 176.600 0.023 0.000 0.988 71 E CA 0.744 57.158 56.400 0.023 0.000 0.804 71 E CB 0.022 29.731 29.700 0.015 0.000 0.745 71 E HN 0.434 nan 8.360 nan 0.000 0.458 72 E N 0.515 120.727 120.200 0.019 0.000 2.107 72 E HA -0.129 4.221 4.350 0.000 0.000 0.191 72 E C 2.240 178.854 176.600 0.024 0.000 0.982 72 E CA 0.544 56.948 56.400 0.007 0.000 0.809 72 E CB -0.007 29.688 29.700 -0.009 0.000 0.756 72 E HN 0.244 nan 8.360 nan 0.000 0.459 73 L N 1.338 122.597 121.223 0.060 0.000 2.046 73 L HA -0.205 4.135 4.340 0.000 0.000 0.208 73 L C 1.994 178.976 176.870 0.187 0.000 1.077 73 L CA 0.938 55.861 54.840 0.138 0.000 0.747 73 L CB -0.408 41.737 42.059 0.143 0.000 0.896 73 L HN 0.056 nan 8.230 nan 0.000 0.432 74 D N 0.389 120.849 120.400 0.100 0.000 2.104 74 D HA -0.200 4.440 4.640 0.000 0.000 0.194 74 D C 2.223 178.563 176.300 0.068 0.000 0.994 74 D CA 1.658 55.706 54.000 0.080 0.000 0.830 74 D CB -0.104 40.718 40.800 0.036 0.000 0.959 74 D HN 0.334 nan 8.370 nan 0.000 0.452 75 A N 0.647 123.487 122.820 0.033 0.000 1.902 75 A HA -0.119 4.201 4.320 0.000 0.000 0.217 75 A C 2.286 179.841 177.584 -0.048 0.000 1.181 75 A CA 1.099 53.137 52.037 0.002 0.000 0.623 75 A CB -0.875 18.125 19.000 0.001 0.000 0.818 75 A HN 0.276 nan 8.150 nan 0.000 0.443 76 L N -1.726 119.447 121.223 -0.082 0.000 1.989 76 L HA -0.175 4.165 4.340 0.000 0.000 0.211 76 L C 2.324 178.897 176.870 -0.496 0.000 1.071 76 L CA 2.095 56.759 54.840 -0.294 0.000 0.749 76 L CB -0.345 41.535 42.059 -0.299 0.000 0.890 76 L HN 0.375 nan 8.230 nan 0.000 0.431 77 F N -0.431 119.388 119.950 -0.218 0.000 2.325 77 F HA -0.079 4.448 4.527 0.000 0.000 0.299 77 F C 2.460 178.145 175.800 -0.192 0.000 1.090 77 F CA 0.936 58.810 58.000 -0.210 0.000 1.392 77 F CB -0.738 38.185 39.000 -0.128 0.000 1.053 77 F HN 0.181 nan 8.300 nan 0.000 0.521 78 A N 0.275 123.089 122.820 -0.010 0.000 1.902 78 A HA -0.090 4.230 4.320 0.000 0.000 0.217 78 A C 2.569 180.093 177.584 -0.100 0.000 1.181 78 A CA 1.827 53.844 52.037 -0.033 0.000 0.623 78 A CB -1.558 17.436 19.000 -0.009 0.000 0.818 78 A HN 0.392 nan 8.150 nan 0.000 0.443 79 G N -0.668 108.020 108.800 -0.187 0.000 2.418 79 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 79 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 79 G C 1.497 176.124 174.900 -0.454 0.000 1.158 79 G CA 1.239 46.217 45.100 -0.203 0.000 0.771 79 G HN 0.324 nan 8.290 nan 0.000 0.545 80 V N 0.763 120.194 119.914 -0.805 0.000 2.358 80 V HA -0.126 3.994 4.120 0.000 0.000 0.246 80 V C 2.655 178.568 176.094 -0.301 0.000 1.047 80 V CA 2.150 64.001 62.300 -0.749 0.000 1.035 80 V CB -0.370 31.003 31.823 -0.751 0.000 0.658 80 V HN 0.412 nan 8.190 nan 0.000 0.452 81 K N 0.155 120.462 120.400 -0.155 0.000 2.063 81 K HA -0.282 4.038 4.320 0.000 0.000 0.208 81 K C 2.195 178.785 176.600 -0.016 0.000 1.048 81 K CA 2.074 58.343 56.287 -0.030 0.000 0.928 81 K CB -0.065 32.434 32.500 -0.002 0.000 0.713 81 K HN 0.447 nan 8.250 nan 0.000 0.442 82 E N 0.406 120.582 120.200 -0.040 0.000 2.051 82 E HA -0.127 4.223 4.350 0.000 0.000 0.192 82 E C 1.619 178.228 176.600 0.014 0.000 0.991 82 E CA 1.641 58.039 56.400 -0.003 0.000 0.799 82 E CB -0.226 29.476 29.700 0.004 0.000 0.748 82 E HN 0.381 nan 8.360 nan 0.000 0.449 83 A N -0.650 122.155 122.820 -0.026 0.000 1.897 83 A HA -0.049 4.271 4.320 0.000 0.000 0.215 83 A C 1.739 179.416 177.584 0.155 0.000 1.181 83 A CA 1.353 53.381 52.037 -0.014 0.000 0.620 83 A CB -0.441 18.461 19.000 -0.164 0.000 0.821 83 A HN 0.355 nan 8.150 nan 0.000 0.443 84 F N -1.937 118.029 119.950 0.026 0.000 2.694 84 F HA 0.354 4.881 4.527 0.000 0.000 0.292 84 F C 2.106 177.901 175.800 -0.008 0.000 1.121 84 F CA 0.046 58.050 58.000 0.006 0.000 1.352 84 F CB -0.370 38.624 39.000 -0.010 0.000 1.107 84 F HN 0.397 nan 8.300 nan 0.000 0.597 85 G N 0.069 108.970 108.800 0.168 0.000 2.304 85 G HA2 -0.061 3.900 3.960 0.000 0.000 0.252 85 G HA3 -0.061 3.900 3.960 0.000 0.000 0.252 85 G C 0.701 175.644 174.900 0.071 0.000 1.014 85 G CA 0.288 45.441 45.100 0.089 0.000 0.619 85 G HN 0.929 nan 8.290 nan 0.000 0.525 86 G N -1.601 107.259 108.800 0.100 0.000 2.428 86 G HA2 0.656 4.616 3.960 0.000 0.000 0.304 86 G HA3 0.656 4.616 3.960 0.000 0.000 0.304 86 G C -2.148 172.800 174.900 0.080 0.000 1.303 86 G CA 0.145 45.282 45.100 0.060 0.000 0.825 86 G HN 1.372 nan 8.290 nan 0.000 0.484 87 L N -0.480 120.754 121.223 0.019 0.000 2.466 87 L HA 0.683 5.023 4.340 0.000 0.000 0.258 87 L C -0.384 176.408 176.870 -0.130 0.000 0.973 87 L CA -0.562 54.276 54.840 -0.003 0.000 0.826 87 L CB 2.254 44.367 42.059 0.089 0.000 1.372 87 L HN 0.623 nan 8.230 nan 0.000 0.409 88 D N 1.584 121.806 120.400 -0.297 0.000 2.615 88 D HA 0.115 4.755 4.640 0.000 0.000 0.259 88 D C -0.794 175.199 176.300 -0.511 0.000 0.999 88 D CA 1.123 54.774 54.000 -0.582 0.000 0.938 88 D CB 0.632 40.768 40.800 -1.107 0.000 1.121 88 D HN 0.305 nan 8.370 nan 0.000 0.487 89 Y N 0.264 120.570 120.300 0.010 0.000 2.462 89 Y HA 0.577 5.128 4.550 0.000 0.000 0.346 89 Y C -0.429 175.503 175.900 0.054 0.000 0.976 89 Y CA -0.987 57.124 58.100 0.019 0.000 1.044 89 Y CB 2.053 40.513 38.460 -0.000 0.000 1.230 89 Y HN -0.239 nan 8.280 nan 0.000 0.455 90 L N 2.856 124.214 121.223 0.224 0.000 2.376 90 L HA 0.781 5.121 4.340 0.000 0.000 0.275 90 L C -1.646 175.319 176.870 0.158 0.000 0.987 90 L CA -0.848 54.101 54.840 0.181 0.000 0.828 90 L CB 1.336 43.503 42.059 0.180 0.000 1.249 90 L HN 0.516 nan 8.230 nan 0.000 0.409 91 V N 4.282 124.281 119.914 0.142 0.000 2.328 91 V HA 0.278 4.398 4.120 0.000 0.000 0.278 91 V C -0.205 175.975 176.094 0.144 0.000 1.021 91 V CA -0.540 61.831 62.300 0.119 0.000 0.838 91 V CB 0.999 32.867 31.823 0.075 0.000 0.999 91 V HN 0.638 nan 8.190 nan 0.000 0.447 92 H N 5.390 124.494 119.070 0.056 0.000 2.685 92 H HA 0.556 5.112 4.556 0.000 0.000 0.286 92 H C -0.014 175.345 175.328 0.051 0.000 1.102 92 H CA -0.232 55.848 56.048 0.054 0.000 1.254 92 H CB 1.503 31.292 29.762 0.045 0.000 1.397 92 H HN 0.680 nan 8.280 nan 0.000 0.473 93 A N 7.700 130.414 122.820 -0.177 0.000 2.911 93 A HA 0.291 4.611 4.320 0.000 0.000 0.304 93 A C 0.013 177.482 177.584 -0.190 0.000 1.144 93 A CA -0.476 51.492 52.037 -0.115 0.000 0.988 93 A CB -0.348 18.646 19.000 -0.011 0.000 1.141 93 A HN 0.602 nan 8.150 nan 0.000 0.552 94 I N 1.229 121.524 120.570 -0.458 0.000 2.331 94 I HA 0.590 4.760 4.170 0.000 0.000 0.292 94 I C 0.293 176.349 176.117 -0.100 0.000 0.998 94 I CA -0.249 60.881 61.300 -0.282 0.000 1.267 94 I CB 1.743 39.525 38.000 -0.363 0.000 1.386 94 I HN 0.323 nan 8.210 nan 0.000 0.476 95 A N 6.893 129.724 122.820 0.019 0.000 2.465 95 A HA 0.792 5.113 4.320 0.000 0.000 0.292 95 A C -1.527 176.154 177.584 0.161 0.000 1.041 95 A CA -0.349 51.734 52.037 0.077 0.000 0.718 95 A CB 1.330 20.366 19.000 0.059 0.000 1.266 95 A HN 0.571 nan 8.150 nan 0.000 0.403 96 F N 1.615 121.543 119.950 -0.036 0.000 2.635 96 F HA 0.716 5.243 4.527 0.001 0.000 0.314 96 F C -0.638 175.125 175.800 -0.062 0.000 1.119 96 F CA 0.106 58.082 58.000 -0.040 0.000 1.000 96 F CB 1.694 40.681 39.000 -0.021 0.000 1.278 96 F HN 1.145 nan 8.300 nan 0.000 0.446 97 A N 5.729 127.913 122.820 -1.059 0.000 2.449 97 A HA 0.861 5.181 4.320 0.000 0.000 0.302 97 A C -3.062 173.764 177.584 -1.263 0.000 1.048 97 A CA -1.933 49.547 52.037 -0.929 0.000 0.708 97 A CB 1.543 20.257 19.000 -0.478 0.000 1.274 97 A HN 0.434 nan 8.150 nan 0.000 0.410 98 P HA 0.123 nan 4.420 nan 0.000 0.267 98 P C 0.874 178.036 177.300 -0.230 0.000 1.200 98 P CA -0.099 62.803 63.100 -0.330 0.000 0.772 98 P CB 0.539 32.218 31.700 -0.035 0.000 0.855 99 R N 1.818 122.255 120.500 -0.105 0.000 2.103 99 R HA -0.243 4.097 4.340 0.000 0.000 0.242 99 R C 1.484 177.757 176.300 -0.044 0.000 1.142 99 R CA 1.896 57.959 56.100 -0.063 0.000 0.960 99 R CB -0.166 30.134 30.300 0.000 0.000 0.858 99 R HN 0.484 nan 8.270 nan 0.000 0.439 100 E N -0.175 120.013 120.200 -0.021 0.000 2.110 100 E HA -0.144 4.206 4.350 0.000 0.000 0.193 100 E C 1.757 178.352 176.600 -0.009 0.000 0.988 100 E CA 1.404 57.801 56.400 -0.005 0.000 0.804 100 E CB -0.190 29.516 29.700 0.009 0.000 0.745 100 E HN 0.444 nan 8.360 nan 0.000 0.458 101 A N 0.369 123.173 122.820 -0.026 0.000 1.969 101 A HA -0.125 4.196 4.320 0.000 0.000 0.218 101 A C 1.855 179.430 177.584 -0.016 0.000 1.169 101 A CA 1.191 53.220 52.037 -0.012 0.000 0.635 101 A CB -0.179 18.801 19.000 -0.033 0.000 0.810 101 A HN 0.119 nan 8.150 nan 0.000 0.445 102 M N 0.129 119.696 119.600 -0.056 0.000 2.541 102 M HA 0.169 4.649 4.480 0.000 0.000 0.252 102 M C -0.014 176.281 176.300 -0.007 0.000 1.125 102 M CA 0.336 55.606 55.300 -0.051 0.000 1.091 102 M CB -0.747 31.793 32.600 -0.100 0.000 1.420 102 M HN 0.366 nan 8.290 nan 0.000 0.486 103 E N 0.222 120.421 120.200 -0.001 0.000 2.266 103 E HA 0.483 4.833 4.350 0.000 0.000 0.277 103 E C 0.830 177.446 176.600 0.026 0.000 1.018 103 E CA 0.069 56.477 56.400 0.014 0.000 0.840 103 E CB 1.030 30.735 29.700 0.009 0.000 1.082 103 E HN 0.339 nan 8.360 nan 0.000 0.395 104 G N 2.748 111.568 108.800 0.034 0.000 2.528 104 G HA2 -0.309 3.651 3.960 0.000 0.000 0.262 104 G HA3 -0.309 3.651 3.960 0.000 0.000 0.262 104 G C -0.491 174.445 174.900 0.059 0.000 1.200 104 G CA -0.423 44.700 45.100 0.039 0.000 0.951 104 G HN 0.538 nan 8.290 nan 0.000 0.566 105 R N -0.739 119.797 120.500 0.060 0.000 2.604 105 R HA 0.510 4.850 4.340 0.000 0.000 0.287 105 R C 0.832 177.202 176.300 0.116 0.000 0.970 105 R CA -0.366 55.788 56.100 0.089 0.000 0.946 105 R CB 1.278 31.616 30.300 0.064 0.000 1.127 105 R HN 0.576 nan 8.270 nan 0.000 0.473 106 Y N 2.244 122.573 120.300 0.049 0.000 2.165 106 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 106 Y C 1.824 177.766 175.900 0.070 0.000 1.155 106 Y CA 1.563 59.705 58.100 0.070 0.000 1.164 106 Y CB -0.075 38.434 38.460 0.081 0.000 0.978 106 Y HN 0.670 nan 8.280 nan 0.000 0.513 107 I N -0.044 120.472 120.570 -0.090 0.000 2.567 107 I HA -0.257 3.914 4.170 0.000 0.000 0.257 107 I C 0.813 176.831 176.117 -0.165 0.000 1.184 107 I CA 1.698 62.894 61.300 -0.172 0.000 1.451 107 I CB -0.229 37.748 38.000 -0.038 0.000 1.089 107 I HN 0.191 nan 8.210 nan 0.000 0.441 108 D N 0.641 120.981 120.400 -0.100 0.000 2.328 108 D HA 0.056 4.696 4.640 0.000 0.000 0.221 108 D C 0.400 176.657 176.300 -0.071 0.000 1.072 108 D CA 0.225 54.183 54.000 -0.070 0.000 0.850 108 D CB 0.014 40.799 40.800 -0.025 0.000 0.922 108 D HN 0.225 nan 8.370 nan 0.000 0.516 109 T N 1.754 116.240 114.554 -0.113 0.000 2.867 109 T HA 0.086 4.436 4.350 0.000 0.000 0.297 109 T C 0.892 175.570 174.700 -0.036 0.000 0.989 109 T CA -0.088 61.989 62.100 -0.039 0.000 1.159 109 T CB 0.938 69.820 68.868 0.023 0.000 0.928 109 T HN -0.028 nan 8.240 nan 0.000 0.538 110 R N 1.936 122.441 120.500 0.010 0.000 2.594 110 R HA 0.189 4.529 4.340 0.000 0.000 0.272 110 R C 1.883 178.209 176.300 0.044 0.000 1.074 110 R CA -0.627 55.477 56.100 0.008 0.000 1.105 110 R CB 0.678 30.989 30.300 0.019 0.000 1.008 110 R HN 0.635 nan 8.270 nan 0.000 0.472 111 R N 1.715 122.217 120.500 0.004 0.000 2.094 111 R HA -0.271 4.069 4.340 0.000 0.000 0.239 111 R C 1.337 177.702 176.300 0.109 0.000 1.137 111 R CA 2.103 58.211 56.100 0.012 0.000 0.943 111 R CB 0.071 30.351 30.300 -0.033 0.000 0.850 111 R HN 0.553 nan 8.270 nan 0.000 0.433 112 Q N 0.395 120.246 119.800 0.084 0.000 2.123 112 Q HA -0.090 4.250 4.340 0.000 0.000 0.199 112 Q C 1.688 177.766 176.000 0.131 0.000 0.966 112 Q CA 1.592 57.454 55.803 0.099 0.000 0.845 112 Q CB -0.058 28.720 28.738 0.067 0.000 0.907 112 Q HN 0.406 nan 8.270 nan 0.000 0.439 113 D N -0.682 119.792 120.400 0.124 0.000 2.097 113 D HA -0.172 4.469 4.640 0.000 0.000 0.195 113 D C 1.404 177.798 176.300 0.157 0.000 0.989 113 D CA 0.799 54.869 54.000 0.118 0.000 0.827 113 D CB -0.479 40.370 40.800 0.081 0.000 0.966 113 D HN 0.320 nan 8.370 nan 0.000 0.456 114 W N 1.421 122.723 121.300 0.003 0.000 2.333 114 W HA -0.176 4.484 4.660 -0.000 0.000 0.316 114 W C 2.200 178.740 176.519 0.035 0.000 1.215 114 W CA 1.330 58.686 57.345 0.019 0.000 1.278 114 W CB -0.389 29.072 29.460 0.002 0.000 1.154 114 W HN -0.070 nan 8.180 nan 0.000 0.486 115 L N -0.256 121.226 121.223 0.433 0.000 2.046 115 L HA -0.237 4.103 4.340 0.000 0.000 0.208 115 L C 2.455 179.392 176.870 0.112 0.000 1.077 115 L CA 1.131 56.145 54.840 0.291 0.000 0.747 115 L CB -1.228 40.981 42.059 0.250 0.000 0.896 115 L HN 0.108 nan 8.230 nan 0.000 0.432 116 L N 0.114 121.409 121.223 0.121 0.000 2.042 116 L HA -0.180 4.160 4.340 0.000 0.000 0.210 116 L C 2.642 179.580 176.870 0.114 0.000 1.076 116 L CA 2.031 56.947 54.840 0.126 0.000 0.749 116 L CB -0.746 41.417 42.059 0.173 0.000 0.893 116 L HN 0.169 nan 8.230 nan 0.000 0.432 117 A N -0.615 122.221 122.820 0.026 0.000 1.883 117 A HA -0.187 4.133 4.320 0.000 0.000 0.217 117 A C 2.192 179.713 177.584 -0.105 0.000 1.186 117 A CA 1.939 53.934 52.037 -0.070 0.000 0.624 117 A CB -0.880 17.994 19.000 -0.209 0.000 0.822 117 A HN 0.431 nan 8.150 nan 0.000 0.444 118 L N -0.473 120.620 121.223 -0.217 0.000 2.083 118 L HA -0.161 4.179 4.340 0.000 0.000 0.209 118 L C 2.507 179.372 176.870 -0.008 0.000 1.083 118 L CA 2.221 56.938 54.840 -0.205 0.000 0.752 118 L CB -1.259 40.568 42.059 -0.387 0.000 0.899 118 L HN 0.666 nan 8.230 nan 0.000 0.433 119 E N -0.303 119.925 120.200 0.047 0.000 2.047 119 E HA -0.169 4.181 4.350 0.000 0.000 0.191 119 E C 2.198 178.905 176.600 0.177 0.000 0.987 119 E CA 1.323 57.803 56.400 0.133 0.000 0.799 119 E CB 0.286 30.046 29.700 0.100 0.000 0.752 119 E HN 0.236 nan 8.360 nan 0.000 0.449 120 V N 0.173 120.175 119.914 0.147 0.000 2.407 120 V HA -0.125 3.995 4.120 0.000 0.000 0.245 120 V C 2.167 178.357 176.094 0.160 0.000 1.041 120 V CA 1.723 64.116 62.300 0.155 0.000 1.040 120 V CB 0.056 31.991 31.823 0.186 0.000 0.671 120 V HN 0.190 nan 8.190 nan 0.000 0.455 121 S N -0.576 115.201 115.700 0.129 0.000 2.478 121 S HA 0.255 4.725 4.470 0.000 0.000 0.222 121 S C 1.723 176.409 174.600 0.144 0.000 1.008 121 S CA 0.962 59.237 58.200 0.125 0.000 0.928 121 S CB 0.383 63.610 63.200 0.045 0.000 0.781 121 S HN 0.617 nan 8.310 nan 0.000 0.518 122 A N -0.353 122.525 122.820 0.097 0.000 1.971 122 A HA 0.326 4.646 4.320 0.000 0.000 0.200 122 A C 1.599 179.215 177.584 0.052 0.000 1.658 122 A CA -0.047 52.022 52.037 0.055 0.000 0.962 122 A CB -0.905 18.107 19.000 0.019 0.000 1.053 122 A HN 0.360 nan 8.150 nan 0.000 0.533 123 Y N 2.759 123.061 120.300 0.004 0.000 2.256 123 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 123 Y C 2.724 178.636 175.900 0.020 0.000 1.155 123 Y CA 1.905 60.008 58.100 0.004 0.000 1.203 123 Y CB -0.254 38.214 38.460 0.012 0.000 0.980 123 Y HN 0.414 nan 8.280 nan 0.000 0.530 124 S N -0.189 115.503 115.700 -0.013 0.000 2.402 124 S HA -0.259 4.211 4.470 0.000 0.000 0.233 124 S C 1.989 176.520 174.600 -0.114 0.000 1.030 124 S CA 1.414 59.605 58.200 -0.015 0.000 1.003 124 S CB -1.170 62.154 63.200 0.206 0.000 0.813 124 S HN 0.478 nan 8.310 nan 0.000 0.477 125 L N 1.846 122.918 121.223 -0.253 0.000 2.046 125 L HA 0.019 4.359 4.340 0.000 0.000 0.208 125 L C 2.459 179.145 176.870 -0.306 0.000 1.077 125 L CA 1.466 56.038 54.840 -0.448 0.000 0.747 125 L CB -0.717 40.987 42.059 -0.593 0.000 0.896 125 L HN 0.239 nan 8.230 nan 0.000 0.432 126 V N 0.071 119.766 119.914 -0.366 0.000 2.295 126 V HA -0.271 3.849 4.120 0.000 0.000 0.246 126 V C 2.803 178.648 176.094 -0.415 0.000 1.049 126 V CA 1.621 63.702 62.300 -0.365 0.000 1.024 126 V CB -1.441 30.148 31.823 -0.390 0.000 0.648 126 V HN 0.605 nan 8.190 nan 0.000 0.447 127 A N 0.571 123.024 122.820 -0.612 0.000 1.902 127 A HA -0.153 4.167 4.320 0.000 0.000 0.217 127 A C 2.403 179.842 177.584 -0.242 0.000 1.181 127 A CA 2.288 54.086 52.037 -0.399 0.000 0.623 127 A CB -0.735 18.063 19.000 -0.337 0.000 0.818 127 A HN 0.641 nan 8.150 nan 0.000 0.443 128 V N -2.712 117.104 119.914 -0.165 0.000 2.488 128 V HA 0.084 4.204 4.120 0.000 0.000 0.246 128 V C 2.481 178.442 176.094 -0.223 0.000 1.046 128 V CA 1.589 63.831 62.300 -0.097 0.000 1.053 128 V CB -1.283 30.654 31.823 0.190 0.000 0.679 128 V HN 0.492 nan 8.190 nan 0.000 0.458 129 A N 0.657 123.373 122.820 -0.173 0.000 1.902 129 A HA -0.188 4.132 4.320 0.000 0.000 0.217 129 A C 2.516 179.977 177.584 -0.206 0.000 1.181 129 A CA 2.061 54.005 52.037 -0.154 0.000 0.623 129 A CB -0.730 18.199 19.000 -0.118 0.000 0.818 129 A HN 0.563 nan 8.150 nan 0.000 0.443 130 R N -0.528 119.837 120.500 -0.224 0.000 2.081 130 R HA -0.107 4.234 4.340 0.000 0.000 0.235 130 R C 2.333 178.460 176.300 -0.288 0.000 1.131 130 R CA 1.621 57.599 56.100 -0.203 0.000 0.960 130 R CB -0.174 30.030 30.300 -0.161 0.000 0.856 130 R HN 0.532 nan 8.270 nan 0.000 0.436 131 R N -0.673 119.534 120.500 -0.490 0.000 2.119 131 R HA 0.047 4.387 4.340 0.000 0.000 0.222 131 R C 2.160 177.975 176.300 -0.808 0.000 1.088 131 R CA 0.952 56.609 56.100 -0.738 0.000 0.984 131 R CB -0.043 29.567 30.300 -1.150 0.000 0.884 131 R HN 0.189 nan 8.270 nan 0.000 0.447 132 A N 1.117 123.514 122.820 -0.705 0.000 2.014 132 A HA -0.167 4.153 4.320 0.000 0.000 0.218 132 A C 1.956 179.473 177.584 -0.111 0.000 1.163 132 A CA 1.051 52.953 52.037 -0.225 0.000 0.652 132 A CB -0.297 18.702 19.000 -0.001 0.000 0.808 132 A HN 0.379 nan 8.150 nan 0.000 0.449 133 E N 0.295 120.409 120.200 -0.143 0.000 2.068 133 E HA -0.215 4.135 4.350 0.000 0.000 0.207 133 E C -0.631 175.931 176.600 -0.064 0.000 1.032 133 E CA 2.032 58.378 56.400 -0.090 0.000 0.839 133 E CB -0.648 28.994 29.700 -0.097 0.000 0.758 133 E HN 0.504 nan 8.360 nan 0.000 0.457 134 P HA -0.118 nan 4.420 nan 0.000 0.223 134 P C 1.332 178.619 177.300 -0.021 0.000 1.151 134 P CA 1.078 64.152 63.100 -0.043 0.000 0.787 134 P CB -0.030 31.643 31.700 -0.045 0.000 0.788 135 L N -1.492 119.727 121.223 -0.007 0.000 2.341 135 L HA 0.092 4.432 4.340 0.000 0.000 0.214 135 L C 1.422 178.297 176.870 0.007 0.000 1.115 135 L CA 0.098 54.952 54.840 0.022 0.000 0.820 135 L CB -0.422 41.685 42.059 0.081 0.000 0.944 135 L HN -0.065 nan 8.230 nan 0.000 0.452 136 L N 1.004 122.223 121.223 -0.007 0.000 2.360 136 L HA 0.139 4.479 4.340 0.000 0.000 0.276 136 L C 0.374 177.222 176.870 -0.037 0.000 1.121 136 L CA 0.041 54.868 54.840 -0.021 0.000 0.845 136 L CB 0.657 42.707 42.059 -0.015 0.000 1.143 136 L HN 0.113 nan 8.230 nan 0.000 0.452 137 R N 2.019 122.485 120.500 -0.058 0.000 2.500 137 R HA 0.178 4.518 4.340 0.000 0.000 0.275 137 R C 0.021 176.290 176.300 -0.051 0.000 1.051 137 R CA -0.853 55.212 56.100 -0.058 0.000 1.088 137 R CB 0.668 30.919 30.300 -0.082 0.000 1.063 137 R HN 0.445 nan 8.270 nan 0.000 0.511 138 E N 0.985 121.162 120.200 -0.040 0.000 2.568 138 E HA -0.124 4.226 4.350 0.000 0.000 0.262 138 E C 0.658 177.242 176.600 -0.028 0.000 0.961 138 E CA 1.653 58.035 56.400 -0.030 0.000 0.945 138 E CB 0.570 30.254 29.700 -0.026 0.000 0.924 138 E HN 0.795 nan 8.360 nan 0.000 0.467 139 G N 2.835 111.627 108.800 -0.013 0.000 2.199 139 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 139 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 139 G C 0.612 175.535 174.900 0.038 0.000 0.982 139 G CA 0.374 45.478 45.100 0.007 0.000 0.632 139 G HN 0.854 nan 8.290 nan 0.000 0.529 140 G N -0.444 108.361 108.800 0.009 0.000 2.616 140 G HA2 0.736 4.696 3.960 0.000 0.000 0.268 140 G HA3 0.736 4.696 3.960 0.000 0.000 0.268 140 G C 0.378 175.335 174.900 0.095 0.000 1.213 140 G CA 0.207 45.322 45.100 0.025 0.000 0.926 140 G HN 1.548 nan 8.290 nan 0.000 0.523 141 G N -1.537 107.360 108.800 0.162 0.000 2.601 141 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 141 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 141 G C -1.508 173.471 174.900 0.132 0.000 1.456 141 G CA -0.785 44.391 45.100 0.127 0.000 0.804 141 G HN 0.648 nan 8.290 nan 0.000 0.499 142 I N 0.353 120.968 120.570 0.076 0.000 2.545 142 I HA 0.614 4.785 4.170 0.000 0.000 0.292 142 I C -0.714 175.433 176.117 0.050 0.000 1.040 142 I CA -1.273 60.071 61.300 0.072 0.000 1.068 142 I CB 2.221 40.248 38.000 0.044 0.000 1.251 142 I HN 0.347 nan 8.210 nan 0.000 0.424 143 V N 5.093 125.044 119.914 0.062 0.000 2.656 143 V HA 0.636 4.757 4.120 0.000 0.000 0.307 143 V C -0.543 175.604 176.094 0.090 0.000 1.051 143 V CA 0.015 62.346 62.300 0.051 0.000 0.893 143 V CB 2.327 34.166 31.823 0.027 0.000 0.999 143 V HN 0.866 nan 8.190 nan 0.000 0.426 144 T N 5.920 120.525 114.554 0.085 0.000 2.907 144 T HA 0.699 5.049 4.350 0.000 0.000 0.290 144 T C -1.151 173.614 174.700 0.108 0.000 1.066 144 T CA -0.543 61.649 62.100 0.152 0.000 1.012 144 T CB 1.452 70.405 68.868 0.142 0.000 1.184 144 T HN 0.581 nan 8.240 nan 0.000 0.522 145 L N 2.080 123.385 121.223 0.137 0.000 2.329 145 L HA 0.682 5.022 4.340 0.000 0.000 0.279 145 L C 0.324 177.254 176.870 0.101 0.000 1.014 145 L CA -0.554 54.340 54.840 0.090 0.000 0.814 145 L CB 2.056 44.164 42.059 0.082 0.000 1.257 145 L HN 0.694 nan 8.230 nan 0.000 0.424 146 T N 0.832 115.428 114.554 0.070 0.000 2.654 146 T HA 0.604 4.954 4.350 0.000 0.000 0.289 146 T C -2.033 172.763 174.700 0.161 0.000 1.062 146 T CA -0.330 61.829 62.100 0.099 0.000 1.041 146 T CB 1.539 70.428 68.868 0.034 0.000 1.417 146 T HN 0.394 nan 8.240 nan 0.000 0.510 147 Y N 0.545 120.843 120.300 -0.002 0.000 2.552 147 Y HA 0.377 4.928 4.550 0.001 0.000 0.337 147 Y C 0.332 176.266 175.900 0.056 0.000 1.094 147 Y CA -1.595 56.506 58.100 0.001 0.000 1.028 147 Y CB 1.062 39.470 38.460 -0.086 0.000 1.321 147 Y HN 0.763 nan 8.280 nan 0.000 0.456 148 Y N 2.812 122.744 120.300 -0.612 0.000 2.569 148 Y HA 0.094 4.643 4.550 -0.000 0.000 0.293 148 Y C 1.585 177.308 175.900 -0.295 0.000 1.144 148 Y CA 1.191 59.112 58.100 -0.298 0.000 1.321 148 Y CB -0.359 38.036 38.460 -0.109 0.000 0.982 148 Y HN 0.579 nan 8.280 nan 0.000 0.558 149 A N 1.109 123.380 122.820 -0.915 0.000 2.131 149 A HA -0.215 4.105 4.320 0.000 0.000 0.220 149 A C 2.420 179.899 177.584 -0.174 0.000 1.158 149 A CA 1.628 53.338 52.037 -0.545 0.000 0.665 149 A CB -1.162 17.680 19.000 -0.263 0.000 0.795 149 A HN 0.723 nan 8.150 nan 0.000 0.460 150 S N -0.087 115.567 115.700 -0.076 0.000 2.400 150 S HA -0.186 4.284 4.470 0.000 0.000 0.232 150 S C 1.435 176.020 174.600 -0.025 0.000 1.025 150 S CA 1.500 59.697 58.200 -0.006 0.000 0.993 150 S CB -0.248 62.972 63.200 0.034 0.000 0.808 150 S HN 0.696 nan 8.310 nan 0.000 0.478 151 E N 0.172 120.343 120.200 -0.049 0.000 2.434 151 E HA 0.237 4.587 4.350 0.000 0.000 0.207 151 E C -0.171 176.391 176.600 -0.064 0.000 0.929 151 E CA 0.257 56.647 56.400 -0.017 0.000 1.001 151 E CB 0.345 30.079 29.700 0.056 0.000 1.016 151 E HN 0.348 nan 8.360 nan 0.000 0.502 152 K N 1.369 121.662 120.400 -0.178 0.000 2.371 152 K HA 0.388 4.708 4.320 0.000 0.000 0.251 152 K C -0.415 176.044 176.600 -0.236 0.000 0.934 152 K CA -0.919 55.252 56.287 -0.193 0.000 0.798 152 K CB 2.881 35.255 32.500 -0.209 0.000 1.204 152 K HN -0.201 nan 8.250 nan 0.000 0.427 153 V N 2.539 122.379 119.914 -0.123 0.000 2.421 153 V HA 0.082 4.202 4.120 0.000 0.000 0.271 153 V C 0.089 176.138 176.094 -0.075 0.000 1.031 153 V CA -0.520 61.731 62.300 -0.082 0.000 1.032 153 V CB 0.634 32.443 31.823 -0.024 0.000 1.009 153 V HN 0.335 nan 8.190 nan 0.000 0.477 154 V N 8.415 128.288 119.914 -0.068 0.000 2.294 154 V HA 0.297 4.418 4.120 0.000 0.000 0.272 154 V C -2.097 174.058 176.094 0.102 0.000 1.027 154 V CA -1.843 60.468 62.300 0.019 0.000 0.823 154 V CB 1.267 33.089 31.823 -0.001 0.000 1.030 154 V HN 0.735 nan 8.190 nan 0.000 0.457 155 P HA 0.155 nan 4.420 nan 0.000 0.266 155 P C 0.545 177.924 177.300 0.132 0.000 1.195 155 P CA 0.115 63.278 63.100 0.104 0.000 0.768 155 P CB 0.275 32.028 31.700 0.088 0.000 0.838 156 K N 0.014 120.491 120.400 0.127 0.000 3.609 156 K HA -0.298 4.022 4.320 0.000 0.000 0.277 156 K C 1.138 177.830 176.600 0.153 0.000 1.196 156 K CA 1.166 57.526 56.287 0.121 0.000 1.022 156 K CB -2.030 30.532 32.500 0.103 0.000 1.292 156 K HN 0.444 nan 8.250 nan 0.000 0.484 157 Y N 2.084 122.409 120.300 0.042 0.000 2.457 157 Y HA -0.175 4.375 4.550 -0.000 0.000 0.292 157 Y C 1.231 177.135 175.900 0.007 0.000 1.125 157 Y CA 1.488 59.606 58.100 0.030 0.000 1.254 157 Y CB 0.218 38.726 38.460 0.080 0.000 1.012 157 Y HN 0.217 nan 8.280 nan 0.000 0.555 158 N N -0.768 117.967 118.700 0.060 0.000 1.156 158 N HA -0.378 4.362 4.740 0.000 0.000 0.125 158 N C 1.045 176.505 175.510 -0.084 0.000 0.726 158 N CA 1.736 54.813 53.050 0.045 0.000 0.887 158 N CB -1.418 37.148 38.487 0.131 0.000 1.163 158 N HN 0.236 nan 8.380 nan 0.000 0.564 159 V N 0.943 120.890 119.914 0.054 0.000 2.720 159 V HA -0.169 3.951 4.120 0.000 0.000 0.256 159 V C 2.265 178.208 176.094 -0.252 0.000 1.082 159 V CA 1.886 64.172 62.300 -0.023 0.000 1.101 159 V CB -0.388 31.434 31.823 -0.001 0.000 0.693 159 V HN 0.386 nan 8.190 nan 0.000 0.479 160 M N -0.228 119.131 119.600 -0.401 0.000 2.213 160 M HA -0.091 4.389 4.480 0.000 0.000 0.263 160 M C 2.355 178.487 176.300 -0.280 0.000 1.062 160 M CA 1.905 56.875 55.300 -0.550 0.000 1.105 160 M CB -1.590 30.319 32.600 -1.152 0.000 1.385 160 M HN 0.502 nan 8.290 nan 0.000 0.417 161 A N 0.274 123.028 122.820 -0.110 0.000 1.877 161 A HA -0.157 4.163 4.320 0.000 0.000 0.216 161 A C 2.096 179.673 177.584 -0.013 0.000 1.186 161 A CA 1.528 53.653 52.037 0.147 0.000 0.620 161 A CB -0.673 18.387 19.000 0.101 0.000 0.822 161 A HN 0.360 nan 8.150 nan 0.000 0.443 162 I N 0.118 120.610 120.570 -0.131 0.000 2.252 162 I HA -0.164 4.006 4.170 0.000 0.000 0.245 162 I C 2.855 178.906 176.117 -0.109 0.000 1.102 162 I CA 1.173 62.406 61.300 -0.111 0.000 1.385 162 I CB -0.661 37.281 38.000 -0.097 0.000 1.064 162 I HN 0.302 nan 8.210 nan 0.000 0.414 163 A N 0.114 122.835 122.820 -0.164 0.000 1.902 163 A HA -0.189 4.131 4.320 0.000 0.000 0.217 163 A C 2.270 179.837 177.584 -0.027 0.000 1.181 163 A CA 1.478 53.435 52.037 -0.133 0.000 0.623 163 A CB -0.393 18.516 19.000 -0.152 0.000 0.818 163 A HN 0.199 nan 8.150 nan 0.000 0.443 164 K N -0.016 120.400 120.400 0.026 0.000 2.097 164 K HA 0.032 4.353 4.320 0.000 0.000 0.205 164 K C 2.230 178.861 176.600 0.052 0.000 1.050 164 K CA 1.229 57.564 56.287 0.080 0.000 0.938 164 K CB -0.891 31.714 32.500 0.175 0.000 0.718 164 K HN 0.451 nan 8.250 nan 0.000 0.442 165 A N 1.615 124.456 122.820 0.034 0.000 1.883 165 A HA -0.127 4.193 4.320 0.000 0.000 0.217 165 A C 2.438 180.042 177.584 0.034 0.000 1.186 165 A CA 2.267 54.324 52.037 0.033 0.000 0.624 165 A CB -0.700 18.316 19.000 0.026 0.000 0.822 165 A HN 0.292 nan 8.150 nan 0.000 0.444 166 A N -0.749 122.082 122.820 0.018 0.000 1.933 166 A HA -0.028 4.292 4.320 0.000 0.000 0.218 166 A C 2.144 179.739 177.584 0.019 0.000 1.175 166 A CA 1.742 53.789 52.037 0.017 0.000 0.628 166 A CB -0.582 18.415 19.000 -0.005 0.000 0.814 166 A HN 0.668 nan 8.150 nan 0.000 0.444 167 L N 0.069 121.303 121.223 0.018 0.000 2.027 167 L HA -0.134 4.206 4.340 0.000 0.000 0.206 167 L C 2.201 179.083 176.870 0.021 0.000 1.074 167 L CA 2.401 57.249 54.840 0.012 0.000 0.745 167 L CB -0.598 41.481 42.059 0.034 0.000 0.898 167 L HN 0.517 nan 8.230 nan 0.000 0.433 168 E N -0.517 119.705 120.200 0.037 0.000 2.106 168 E HA -0.178 4.172 4.350 0.000 0.000 0.192 168 E C 2.170 178.811 176.600 0.069 0.000 0.984 168 E CA 1.011 57.438 56.400 0.044 0.000 0.806 168 E CB -0.314 29.413 29.700 0.045 0.000 0.750 168 E HN 0.641 nan 8.360 nan 0.000 0.458 169 A N 1.031 123.899 122.820 0.080 0.000 1.933 169 A HA -0.179 4.141 4.320 0.000 0.000 0.218 169 A C 2.330 180.015 177.584 0.168 0.000 1.175 169 A CA 1.572 53.688 52.037 0.132 0.000 0.628 169 A CB -0.400 18.660 19.000 0.101 0.000 0.814 169 A HN 0.105 nan 8.150 nan 0.000 0.444 170 S N -0.496 115.256 115.700 0.087 0.000 2.382 170 S HA -0.120 4.350 4.470 0.000 0.000 0.228 170 S C 1.884 176.538 174.600 0.090 0.000 1.027 170 S CA 1.304 59.546 58.200 0.071 0.000 0.991 170 S CB -0.439 62.760 63.200 -0.001 0.000 0.823 170 S HN 0.347 nan 8.310 nan 0.000 0.469 171 V N 2.137 122.086 119.914 0.059 0.000 2.287 171 V HA -0.230 3.890 4.120 0.000 0.000 0.248 171 V C 2.490 178.632 176.094 0.079 0.000 1.053 171 V CA 1.765 64.093 62.300 0.047 0.000 1.027 171 V CB -0.597 31.242 31.823 0.028 0.000 0.646 171 V HN 0.400 nan 8.190 nan 0.000 0.447 172 R N -1.376 119.187 120.500 0.105 0.000 2.070 172 R HA -0.177 4.163 4.340 0.000 0.000 0.233 172 R C 2.324 178.668 176.300 0.075 0.000 1.137 172 R CA 2.142 58.287 56.100 0.075 0.000 0.945 172 R CB -0.589 29.747 30.300 0.059 0.000 0.845 172 R HN 0.515 nan 8.270 nan 0.000 0.430 173 Y N 1.106 121.443 120.300 0.062 0.000 2.181 173 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 173 Y C 2.323 178.292 175.900 0.116 0.000 1.146 173 Y CA 1.280 59.443 58.100 0.104 0.000 1.164 173 Y CB -0.236 38.270 38.460 0.077 0.000 0.982 173 Y HN -0.002 nan 8.280 nan 0.000 0.515 174 L N -1.051 120.290 121.223 0.198 0.000 2.083 174 L HA -0.228 4.112 4.340 0.000 0.000 0.209 174 L C 2.701 179.605 176.870 0.057 0.000 1.083 174 L CA 0.919 55.814 54.840 0.092 0.000 0.752 174 L CB -0.890 41.191 42.059 0.035 0.000 0.899 174 L HN 0.215 nan 8.230 nan 0.000 0.433 175 A N -0.266 122.593 122.820 0.065 0.000 1.908 175 A HA -0.310 4.010 4.320 0.000 0.000 0.218 175 A C 2.235 179.853 177.584 0.057 0.000 1.181 175 A CA 1.922 53.987 52.037 0.046 0.000 0.627 175 A CB -0.959 18.068 19.000 0.045 0.000 0.818 175 A HN 0.502 nan 8.150 nan 0.000 0.445 176 Y N 0.836 121.109 120.300 -0.044 0.000 2.181 176 Y HA -0.172 4.379 4.550 0.001 0.000 0.288 176 Y C 2.128 178.012 175.900 -0.027 0.000 1.146 176 Y CA 2.209 60.273 58.100 -0.059 0.000 1.164 176 Y CB -0.340 38.044 38.460 -0.126 0.000 0.982 176 Y HN 0.490 nan 8.280 nan 0.000 0.515 177 E N -0.329 119.758 120.200 -0.187 0.000 2.216 177 E HA -0.058 4.293 4.350 0.000 0.000 0.192 177 E C 1.952 178.439 176.600 -0.188 0.000 0.988 177 E CA 1.007 57.247 56.400 -0.267 0.000 0.834 177 E CB -0.034 29.625 29.700 -0.068 0.000 0.772 177 E HN 0.477 nan 8.360 nan 0.000 0.479 178 L N -0.155 121.002 121.223 -0.110 0.000 2.477 178 L HA 0.146 4.486 4.340 0.000 0.000 0.220 178 L C 2.349 179.172 176.870 -0.079 0.000 1.106 178 L CA 0.169 54.960 54.840 -0.082 0.000 0.851 178 L CB -0.091 41.940 42.059 -0.047 0.000 0.994 178 L HN 0.171 nan 8.230 nan 0.000 0.462 179 G N 1.734 110.482 108.800 -0.087 0.000 2.505 179 G HA2 -0.233 3.728 3.960 0.000 0.000 0.220 179 G HA3 -0.233 3.728 3.960 0.000 0.000 0.220 179 G C -0.603 174.255 174.900 -0.069 0.000 1.145 179 G CA 0.807 45.868 45.100 -0.065 0.000 0.761 179 G HN 0.314 nan 8.290 nan 0.000 0.571 180 P HA -0.025 nan 4.420 nan 0.000 0.219 180 P C 1.494 178.760 177.300 -0.057 0.000 1.146 180 P CA 1.141 64.193 63.100 -0.079 0.000 0.808 180 P CB 0.025 31.664 31.700 -0.102 0.000 0.779 181 K N -1.651 118.714 120.400 -0.058 0.000 2.487 181 K HA 0.198 4.519 4.320 0.000 0.000 0.192 181 K C 1.027 177.606 176.600 -0.035 0.000 1.027 181 K CA 0.555 56.816 56.287 -0.044 0.000 1.054 181 K CB -0.415 32.057 32.500 -0.046 0.000 0.824 181 K HN 0.108 nan 8.250 nan 0.000 0.510 182 G N 1.239 110.020 108.800 -0.033 0.000 2.176 182 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 182 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 182 G C -0.134 174.755 174.900 -0.018 0.000 1.024 182 G CA -0.033 45.053 45.100 -0.023 0.000 0.755 182 G HN 0.131 nan 8.290 nan 0.000 0.507 183 V N 0.419 120.321 119.914 -0.020 0.000 2.513 183 V HA 0.648 4.769 4.120 0.000 0.000 0.299 183 V C 0.710 176.801 176.094 -0.006 0.000 1.035 183 V CA -0.797 61.497 62.300 -0.009 0.000 0.889 183 V CB 1.638 33.452 31.823 -0.015 0.000 0.988 183 V HN 0.422 nan 8.190 nan 0.000 0.440 184 R N 2.719 123.222 120.500 0.006 0.000 2.668 184 R HA 0.851 5.192 4.340 0.000 0.000 0.279 184 R C -1.543 174.763 176.300 0.010 0.000 0.976 184 R CA -0.747 55.355 56.100 0.002 0.000 0.978 184 R CB 2.243 32.538 30.300 -0.009 0.000 1.133 184 R HN 0.486 nan 8.270 nan 0.000 0.484 185 V N 2.560 122.480 119.914 0.009 0.000 2.569 185 V HA 0.405 4.525 4.120 0.000 0.000 0.301 185 V C -0.720 175.383 176.094 0.014 0.000 1.044 185 V CA -0.934 61.373 62.300 0.013 0.000 0.874 185 V CB 1.746 33.576 31.823 0.012 0.000 1.002 185 V HN 0.785 nan 8.190 nan 0.000 0.424 186 N N 2.069 120.777 118.700 0.013 0.000 2.455 186 N HA 0.841 5.581 4.740 0.000 0.000 0.278 186 N C -0.818 174.701 175.510 0.015 0.000 1.291 186 N CA -0.445 52.614 53.050 0.015 0.000 0.780 186 N CB 2.840 41.335 38.487 0.013 0.000 1.520 186 N HN 0.789 nan 8.380 nan 0.000 0.486 187 A N 0.798 123.622 122.820 0.008 0.000 2.374 187 A HA 0.748 5.069 4.320 0.000 0.000 0.317 187 A C -0.644 176.922 177.584 -0.030 0.000 1.094 187 A CA -0.582 51.452 52.037 -0.004 0.000 0.765 187 A CB 0.758 19.749 19.000 -0.015 0.000 1.268 187 A HN 0.593 nan 8.150 nan 0.000 0.438 188 I N 1.634 122.187 120.570 -0.028 0.000 2.330 188 I HA 0.258 4.428 4.170 0.000 0.000 0.289 188 I C 0.399 176.451 176.117 -0.109 0.000 1.001 188 I CA -0.209 61.059 61.300 -0.053 0.000 1.193 188 I CB 1.879 39.878 38.000 -0.001 0.000 1.345 188 I HN 0.533 nan 8.210 nan 0.000 0.461 189 S N 5.818 121.355 115.700 -0.272 0.000 2.404 189 S HA 0.647 5.117 4.470 0.000 0.000 0.309 189 S C -0.039 174.464 174.600 -0.162 0.000 1.076 189 S CA -0.538 57.451 58.200 -0.351 0.000 1.095 189 S CB 0.263 62.843 63.200 -1.032 0.000 0.972 189 S HN 0.653 nan 8.310 nan 0.000 0.484 190 A N 4.077 126.904 122.820 0.011 0.000 2.303 190 A HA 0.798 5.118 4.320 0.000 0.000 0.317 190 A C 0.767 178.446 177.584 0.158 0.000 1.149 190 A CA -0.372 51.706 52.037 0.068 0.000 0.822 190 A CB 0.565 19.600 19.000 0.058 0.000 1.131 190 A HN 0.880 nan 8.150 nan 0.000 0.493 191 G N 0.692 109.556 108.800 0.106 0.000 2.616 191 G HA2 0.544 4.504 3.960 0.000 0.000 0.268 191 G HA3 0.544 4.504 3.960 0.000 0.000 0.268 191 G C -2.478 172.450 174.900 0.048 0.000 1.213 191 G CA -1.228 43.925 45.100 0.088 0.000 0.926 191 G HN 0.592 nan 8.290 nan 0.000 0.523 192 P HA 0.302 nan 4.420 nan 0.000 0.271 192 P C -0.414 176.966 177.300 0.133 0.000 1.218 192 P CA -0.225 62.908 63.100 0.056 0.000 0.780 192 P CB 1.433 33.194 31.700 0.101 0.000 0.901 209 D N 0.784 121.266 120.400 0.137 0.000 2.178 209 D HA -0.043 4.597 4.640 0.000 0.000 0.202 209 D C 1.824 178.134 176.300 0.015 0.000 0.974 209 D CA 1.336 55.371 54.000 0.059 0.000 0.841 209 D CB -0.122 40.725 40.800 0.078 0.000 0.953 209 D HN 0.381 nan 8.370 nan 0.000 0.478 210 R N 0.248 120.766 120.500 0.029 0.000 2.092 210 R HA -0.022 4.318 4.340 0.000 0.000 0.231 210 R C 2.278 178.590 176.300 0.020 0.000 1.119 210 R CA 0.483 56.606 56.100 0.039 0.000 0.970 210 R CB -0.267 30.073 30.300 0.066 0.000 0.864 210 R HN 0.086 nan 8.270 nan 0.000 0.440 211 V N 1.041 120.894 119.914 -0.102 0.000 2.295 211 V HA -0.243 3.877 4.120 0.000 0.000 0.246 211 V C 2.433 178.457 176.094 -0.117 0.000 1.049 211 V CA 2.018 64.166 62.300 -0.252 0.000 1.024 211 V CB -0.671 30.846 31.823 -0.511 0.000 0.648 211 V HN 0.398 nan 8.190 nan 0.000 0.447 212 A N -1.050 121.680 122.820 -0.150 0.000 1.972 212 A HA -0.288 4.032 4.320 0.000 0.000 0.219 212 A C 2.151 179.722 177.584 -0.021 0.000 1.169 212 A CA 1.919 53.898 52.037 -0.096 0.000 0.635 212 A CB -0.445 18.490 19.000 -0.107 0.000 0.810 212 A HN 0.642 nan 8.150 nan 0.000 0.446 213 Q N -1.497 118.306 119.800 0.005 0.000 2.245 213 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 213 Q C 1.738 177.761 176.000 0.038 0.000 0.955 213 Q CA 1.628 57.444 55.803 0.022 0.000 0.870 213 Q CB 0.015 28.770 28.738 0.028 0.000 0.945 213 Q HN 0.640 nan 8.270 nan 0.000 0.461 214 T N 0.120 114.723 114.554 0.082 0.000 3.039 214 T HA 0.212 4.562 4.350 0.000 0.000 0.250 214 T C 0.493 175.237 174.700 0.073 0.000 1.052 214 T CA 0.291 62.443 62.100 0.086 0.000 1.125 214 T CB 0.190 69.156 68.868 0.164 0.000 0.908 214 T HN 0.226 nan 8.240 nan 0.000 0.473 215 A N 2.489 125.394 122.820 0.142 0.000 2.511 215 A HA 0.324 4.644 4.320 0.000 0.000 0.242 215 A C -1.180 176.416 177.584 0.021 0.000 1.069 215 A CA -1.031 51.069 52.037 0.106 0.000 0.763 215 A CB 0.084 19.145 19.000 0.101 0.000 1.001 215 A HN 0.103 nan 8.150 nan 0.000 0.498 216 P HA -0.197 nan 4.420 nan 0.000 0.216 216 P C 1.092 178.384 177.300 -0.013 0.000 1.154 216 P CA 1.326 64.413 63.100 -0.022 0.000 0.865 216 P CB -0.014 31.665 31.700 -0.034 0.000 0.789 217 L N -1.969 119.250 121.223 -0.007 0.000 2.610 217 L HA 0.055 4.395 4.340 0.000 0.000 0.232 217 L C 0.492 177.356 176.870 -0.011 0.000 1.149 217 L CA 0.241 55.076 54.840 -0.009 0.000 0.872 217 L CB -0.547 41.507 42.059 -0.008 0.000 0.992 217 L HN -0.012 nan 8.230 nan 0.000 0.447 218 R N 1.178 121.672 120.500 -0.009 0.000 3.525 218 R HA -0.181 4.159 4.340 0.000 0.000 0.276 218 R C -0.109 176.176 176.300 -0.024 0.000 1.116 218 R CA 0.863 56.956 56.100 -0.012 0.000 0.745 218 R CB -2.106 28.189 30.300 -0.008 0.000 1.185 218 R HN 0.685 nan 8.270 nan 0.000 0.454 219 R N -1.782 118.694 120.500 -0.040 0.000 2.728 219 R HA 0.417 4.757 4.340 0.000 0.000 0.274 219 R C -0.925 175.309 176.300 -0.110 0.000 1.030 219 R CA -1.057 55.004 56.100 -0.064 0.000 0.876 219 R CB 0.909 31.187 30.300 -0.037 0.000 1.259 219 R HN -0.120 nan 8.270 nan 0.000 0.468 220 N N 0.608 119.207 118.700 -0.169 0.000 2.445 220 N HA 0.291 5.031 4.740 0.000 0.000 0.264 220 N C 0.184 175.634 175.510 -0.100 0.000 1.227 220 N CA -0.377 52.538 53.050 -0.226 0.000 0.963 220 N CB 0.996 39.209 38.487 -0.458 0.000 1.188 220 N HN 0.502 nan 8.380 nan 0.000 0.491 221 I N -1.868 118.658 120.570 -0.073 0.000 2.945 221 I HA 0.311 4.481 4.170 0.000 0.000 0.292 221 I C 1.039 177.163 176.117 0.012 0.000 1.093 221 I CA -0.575 60.715 61.300 -0.017 0.000 1.336 221 I CB 0.558 38.559 38.000 0.002 0.000 1.435 221 I HN 0.412 nan 8.210 nan 0.000 0.593 222 T N 0.368 114.938 114.554 0.026 0.000 2.952 222 T HA 0.317 4.667 4.350 0.000 0.000 0.286 222 T C 0.684 175.413 174.700 0.048 0.000 1.024 222 T CA -0.178 61.948 62.100 0.043 0.000 1.029 222 T CB 1.583 70.474 68.868 0.038 0.000 1.094 222 T HN 0.895 nan 8.240 nan 0.000 0.515 223 Q N 0.326 120.161 119.800 0.058 0.000 2.167 223 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 223 Q C 1.860 177.896 176.000 0.059 0.000 0.970 223 Q CA 1.524 57.365 55.803 0.064 0.000 0.855 223 Q CB -0.273 28.512 28.738 0.079 0.000 0.911 223 Q HN 0.889 nan 8.270 nan 0.000 0.438 224 E N 1.127 121.359 120.200 0.053 0.000 2.150 224 E HA -0.208 4.142 4.350 0.000 0.000 0.193 224 E C 1.632 178.251 176.600 0.033 0.000 0.985 224 E CA 1.104 57.531 56.400 0.044 0.000 0.814 224 E CB 0.117 29.840 29.700 0.039 0.000 0.752 224 E HN 0.551 nan 8.360 nan 0.000 0.466 225 E N -0.231 119.987 120.200 0.030 0.000 2.110 225 E HA -0.168 4.182 4.350 0.000 0.000 0.193 225 E C 2.126 178.743 176.600 0.028 0.000 0.988 225 E CA 1.302 57.716 56.400 0.023 0.000 0.804 225 E CB 0.169 29.881 29.700 0.020 0.000 0.745 225 E HN 0.147 nan 8.360 nan 0.000 0.458 226 V N 0.602 120.537 119.914 0.035 0.000 2.307 226 V HA -0.173 3.947 4.120 0.000 0.000 0.245 226 V C 2.359 178.474 176.094 0.035 0.000 1.045 226 V CA 1.895 64.218 62.300 0.037 0.000 1.024 226 V CB -1.009 30.840 31.823 0.043 0.000 0.651 226 V HN 0.407 nan 8.190 nan 0.000 0.449 227 G N 0.428 109.248 108.800 0.034 0.000 2.469 227 G HA2 -0.311 3.650 3.960 0.000 0.000 0.219 227 G HA3 -0.311 3.650 3.960 0.000 0.000 0.219 227 G C 1.452 176.363 174.900 0.019 0.000 1.150 227 G CA 1.130 46.243 45.100 0.021 0.000 0.763 227 G HN 0.508 nan 8.290 nan 0.000 0.561 228 N N 0.114 118.830 118.700 0.027 0.000 2.166 228 N HA -0.070 4.670 4.740 0.000 0.000 0.186 228 N C 2.050 177.602 175.510 0.070 0.000 1.019 228 N CA 0.856 53.927 53.050 0.035 0.000 0.856 228 N CB -0.402 38.097 38.487 0.020 0.000 0.993 228 N HN 0.280 nan 8.380 nan 0.000 0.426 229 L N 0.941 122.204 121.223 0.066 0.000 2.056 229 L HA 0.044 4.384 4.340 0.000 0.000 0.207 229 L C 2.041 178.987 176.870 0.127 0.000 1.078 229 L CA 1.708 56.617 54.840 0.115 0.000 0.749 229 L CB -1.138 40.967 42.059 0.076 0.000 0.901 229 L HN 0.130 nan 8.230 nan 0.000 0.433 230 G N -0.478 108.356 108.800 0.057 0.000 2.418 230 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 230 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 230 G C 1.572 176.451 174.900 -0.035 0.000 1.158 230 G CA 0.914 46.021 45.100 0.011 0.000 0.771 230 G HN 0.411 nan 8.290 nan 0.000 0.545 231 L N -0.048 121.161 121.223 -0.023 0.000 2.012 231 L HA 0.036 4.376 4.340 0.000 0.000 0.210 231 L C 2.470 179.314 176.870 -0.042 0.000 1.073 231 L CA 1.926 56.726 54.840 -0.066 0.000 0.748 231 L CB -0.854 41.192 42.059 -0.022 0.000 0.891 231 L HN 0.237 nan 8.230 nan 0.000 0.431 232 F N -0.202 119.704 119.950 -0.074 0.000 2.095 232 F HA -0.245 4.282 4.527 0.000 0.000 0.298 232 F C 2.070 177.833 175.800 -0.060 0.000 1.104 232 F CA 2.008 59.975 58.000 -0.055 0.000 1.232 232 F CB -0.488 38.494 39.000 -0.030 0.000 0.987 232 F HN 0.082 nan 8.300 nan 0.000 0.475 233 L N -0.192 120.908 121.223 -0.205 0.000 2.083 233 L HA -0.219 4.121 4.340 0.000 0.000 0.209 233 L C 2.408 179.104 176.870 -0.290 0.000 1.083 233 L CA 1.105 55.766 54.840 -0.299 0.000 0.752 233 L CB -0.664 41.353 42.059 -0.070 0.000 0.899 233 L HN 0.254 nan 8.230 nan 0.000 0.433 234 L N -0.858 120.197 121.223 -0.279 0.000 2.270 234 L HA -0.006 4.334 4.340 0.000 0.000 0.210 234 L C 1.679 178.335 176.870 -0.357 0.000 1.104 234 L CA -0.071 54.552 54.840 -0.361 0.000 0.804 234 L CB -0.260 41.416 42.059 -0.638 0.000 0.937 234 L HN 0.293 nan 8.230 nan 0.000 0.450 235 S N -0.419 115.087 115.700 -0.323 0.000 2.600 235 S HA 0.150 4.620 4.470 0.000 0.000 0.265 235 S C -1.664 172.838 174.600 -0.164 0.000 1.325 235 S CA -1.061 57.017 58.200 -0.202 0.000 1.002 235 S CB 0.644 63.753 63.200 -0.152 0.000 0.921 235 S HN -0.117 nan 8.310 nan 0.000 0.554 236 P HA 0.032 nan 4.420 nan 0.000 0.225 236 P C 1.231 178.478 177.300 -0.089 0.000 1.148 236 P CA 0.721 63.785 63.100 -0.059 0.000 0.779 236 P CB -0.140 31.552 31.700 -0.013 0.000 0.780 237 L N -1.142 120.016 121.223 -0.107 0.000 2.187 237 L HA -0.124 4.216 4.340 0.000 0.000 0.213 237 L C 1.874 178.626 176.870 -0.198 0.000 1.100 237 L CA 1.304 56.112 54.840 -0.053 0.000 0.765 237 L CB -0.818 41.312 42.059 0.119 0.000 0.904 237 L HN -0.029 nan 8.230 nan 0.000 0.437 238 A N -0.823 121.700 122.820 -0.495 0.000 2.507 238 A HA 0.122 4.442 4.320 0.000 0.000 0.270 238 A C 1.980 179.430 177.584 -0.223 0.000 1.318 238 A CA 0.407 52.119 52.037 -0.541 0.000 0.924 238 A CB -0.284 18.134 19.000 -0.969 0.000 1.061 238 A HN 0.386 nan 8.150 nan 0.000 0.516 239 S N -1.115 114.509 115.700 -0.128 0.000 2.442 239 S HA -0.060 4.411 4.470 0.000 0.000 0.236 239 S C 1.580 176.157 174.600 -0.038 0.000 1.007 239 S CA 1.273 59.433 58.200 -0.067 0.000 0.965 239 S CB -0.396 62.781 63.200 -0.038 0.000 0.773 239 S HN 0.659 nan 8.310 nan 0.000 0.504 240 G N 0.470 109.255 108.800 -0.026 0.000 3.042 240 G HA2 0.417 4.377 3.960 0.000 0.000 0.212 240 G HA3 0.417 4.377 3.960 0.000 0.000 0.212 240 G C 0.258 175.160 174.900 0.003 0.000 1.166 240 G CA -0.381 44.718 45.100 -0.002 0.000 0.767 240 G HN 0.543 nan 8.290 nan 0.000 0.546 241 I N 1.075 121.637 120.570 -0.013 0.000 2.355 241 I HA 0.425 4.595 4.170 0.000 0.000 0.288 241 I C -0.452 175.662 176.117 -0.004 0.000 0.999 241 I CA -0.300 61.003 61.300 0.005 0.000 1.163 241 I CB 2.135 40.144 38.000 0.015 0.000 1.316 241 I HN -0.140 nan 8.210 nan 0.000 0.454 242 T N 3.346 117.907 114.554 0.012 0.000 2.923 242 T HA 0.559 4.909 4.350 0.000 0.000 0.311 242 T C 0.412 175.126 174.700 0.024 0.000 1.183 242 T CA 0.367 62.475 62.100 0.013 0.000 1.020 242 T CB 1.590 70.463 68.868 0.009 0.000 1.165 242 T HN 0.950 nan 8.240 nan 0.000 0.482 243 G N 2.346 111.161 108.800 0.026 0.000 2.148 243 G HA2 -0.181 3.779 3.960 0.000 0.000 0.254 243 G HA3 -0.181 3.779 3.960 0.000 0.000 0.254 243 G C -0.100 174.822 174.900 0.036 0.000 0.981 243 G CA 0.703 45.821 45.100 0.031 0.000 0.670 243 G HN 0.849 nan 8.290 nan 0.000 0.528 244 E N -0.282 119.941 120.200 0.038 0.000 2.242 244 E HA 0.611 4.961 4.350 0.000 0.000 0.275 244 E C 0.042 176.666 176.600 0.040 0.000 1.002 244 E CA -0.611 55.819 56.400 0.050 0.000 0.841 244 E CB 1.563 31.300 29.700 0.062 0.000 1.109 244 E HN 0.300 nan 8.360 nan 0.000 0.394 245 V N 4.726 124.670 119.914 0.049 0.000 2.328 245 V HA 0.320 4.440 4.120 0.000 0.000 0.278 245 V C -0.653 175.454 176.094 0.021 0.000 1.021 245 V CA -0.819 61.477 62.300 -0.007 0.000 0.838 245 V CB 1.279 33.089 31.823 -0.022 0.000 0.999 245 V HN 0.506 nan 8.190 nan 0.000 0.447 246 V N 5.612 125.512 119.914 -0.023 0.000 2.370 246 V HA 0.417 4.537 4.120 0.000 0.000 0.283 246 V C -0.706 175.366 176.094 -0.038 0.000 1.023 246 V CA -0.824 61.512 62.300 0.059 0.000 0.857 246 V CB 1.257 33.133 31.823 0.089 0.000 0.985 246 V HN 0.691 nan 8.190 nan 0.000 0.443 247 Y N 3.191 123.477 120.300 -0.024 0.000 2.336 247 Y HA 0.459 5.009 4.550 0.001 0.000 0.335 247 Y C 0.318 176.216 175.900 -0.004 0.000 1.046 247 Y CA -0.291 57.767 58.100 -0.069 0.000 1.198 247 Y CB 1.724 40.054 38.460 -0.217 0.000 1.182 247 Y HN 0.395 nan 8.280 nan 0.000 0.502 248 V N 5.632 125.603 119.914 0.096 0.000 2.276 248 V HA 0.368 4.488 4.120 0.000 0.000 0.268 248 V C -0.733 175.411 176.094 0.083 0.000 1.032 248 V CA -0.276 62.072 62.300 0.080 0.000 0.810 248 V CB 0.406 32.257 31.823 0.045 0.000 1.060 248 V HN 0.926 nan 8.190 nan 0.000 0.446 249 D N 4.591 125.057 120.400 0.111 0.000 2.672 249 D HA 0.240 4.880 4.640 0.000 0.000 0.287 249 D C 0.665 177.015 176.300 0.084 0.000 1.559 249 D CA 0.348 54.408 54.000 0.100 0.000 0.796 249 D CB 0.399 41.295 40.800 0.161 0.000 1.181 249 D HN 1.172 nan 8.370 nan 0.000 0.458 250 A N 0.052 122.908 122.820 0.060 0.000 2.847 250 A HA 0.067 4.387 4.320 0.000 0.000 0.263 250 A C 1.832 179.446 177.584 0.050 0.000 1.391 250 A CA 1.544 53.603 52.037 0.037 0.000 0.866 250 A CB -2.177 16.827 19.000 0.008 0.000 1.057 250 A HN 1.647 nan 8.150 nan 0.000 0.673 251 G N -3.285 105.561 108.800 0.077 0.000 2.179 251 G HA2 -0.379 3.581 3.960 0.000 0.000 0.260 251 G HA3 -0.379 3.581 3.960 0.000 0.000 0.260 251 G C 0.803 175.709 174.900 0.010 0.000 0.977 251 G CA 1.478 46.600 45.100 0.036 0.000 0.641 251 G HN 1.989 nan 8.290 nan 0.000 0.533 252 Y N 1.579 121.842 120.300 -0.062 0.000 2.102 252 Y HA -0.289 4.261 4.550 0.001 0.000 0.280 252 Y C 2.589 178.377 175.900 -0.187 0.000 1.178 252 Y CA 2.946 60.969 58.100 -0.128 0.000 1.146 252 Y CB -0.501 37.863 38.460 -0.159 0.000 0.968 252 Y HN 0.742 nan 8.280 nan 0.000 0.504 253 H N -0.488 118.390 119.070 -0.319 0.000 2.559 253 H HA -0.024 4.532 4.556 0.000 0.000 0.273 253 H C 1.866 176.980 175.328 -0.357 0.000 1.000 253 H CA 1.141 56.919 56.048 -0.449 0.000 1.195 253 H CB -0.881 28.650 29.762 -0.385 0.000 1.368 253 H HN 0.570 nan 8.280 nan 0.000 0.592 254 I N -1.894 118.223 120.570 -0.754 0.000 3.111 254 I HA 0.064 4.234 4.170 0.000 0.000 0.272 254 I C 0.096 175.985 176.117 -0.379 0.000 1.268 254 I CA -0.009 60.928 61.300 -0.606 0.000 1.467 254 I CB -0.078 37.660 38.000 -0.437 0.000 1.087 254 I HN 0.073 nan 8.210 nan 0.000 0.467 255 M N 2.045 121.415 119.600 -0.383 0.000 2.217 255 M HA 0.238 4.718 4.480 0.000 0.000 0.354 255 M C 1.235 177.384 176.300 -0.251 0.000 1.225 255 M CA -0.115 55.004 55.300 -0.301 0.000 1.137 255 M CB 0.642 33.033 32.600 -0.348 0.000 1.576 255 M HN 0.183 nan 8.290 nan 0.000 0.461 256 G N 3.536 112.234 108.800 -0.170 0.000 3.088 256 G HA2 0.361 4.321 3.960 0.000 0.000 0.217 256 G HA3 0.361 4.321 3.960 0.000 0.000 0.217 256 G C 0.296 175.142 174.900 -0.090 0.000 1.159 256 G CA -0.065 44.964 45.100 -0.119 0.000 0.760 256 G HN 0.688 nan 8.290 nan 0.000 0.550 257 M N -2.455 117.083 119.600 -0.103 0.000 2.732 257 M HA 0.532 5.012 4.480 0.000 0.000 0.272 257 M C -1.796 174.459 176.300 -0.075 0.000 1.203 257 M CA -1.030 54.229 55.300 -0.068 0.000 0.841 257 M CB 1.547 34.122 32.600 -0.041 0.000 1.685 257 M HN -0.328 nan 8.290 nan 0.000 0.492 258 E N 2.087 122.270 120.200 -0.027 0.000 2.373 258 E HA 0.500 4.850 4.350 0.000 0.000 0.267 258 E C -0.829 175.773 176.600 0.004 0.000 1.032 258 E CA 0.002 56.407 56.400 0.008 0.000 0.889 258 E CB 0.989 30.721 29.700 0.054 0.000 0.984 258 E HN 0.586 nan 8.360 nan 0.000 0.425 259 L N 0.000 121.231 121.223 0.014 0.000 2.949 259 L HA 0.000 4.340 4.340 0.000 0.000 0.249 259 L CA 0.000 54.846 54.840 0.010 0.000 0.813 259 L CB 0.000 42.059 42.059 0.001 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502