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 3krw_1_B DATA FIRST_RESID 3 DATA SEQUENCE ELDQLRQEAE QLKNQIRDAR KACADATLSQ ITNNIDPVGR IQMRTRRTLR DATA SEQUENCE GHLAKIYAMH WGTDSRLLVS ASQDGKLIIW DSYTTNKVHA IPLRSSWVMT DATA SEQUENCE CAYAPSGNYV ACGGLDNICS IYNLKTREGN VRVSRELAGH TGYLSCCRFL DATA SEQUENCE DDNQIVTSSG DTTCALWDIE TGQQTTTFTG HTGDVMSLSL APDTRLFVSG DATA SEQUENCE ACDASAKLWD VREGMCRQTF TGHESDINAI CFFPNGNAFA TGSDDATCRL DATA SEQUENCE FDLRADQELM TYSHDNIICG ITSVSFSKSG RLLLAGYDDF NCNVWDALKA DATA SEQUENCE DRAGVLAGHD NRVSCLGVTD DGMAVATGSW DSFLKIWN 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.598 176.600 -0.004 0.000 1.382 3 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 4 L N 2.638 123.859 121.223 -0.003 0.000 2.056 4 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 4 L C 1.496 178.364 176.870 -0.003 0.000 1.078 4 L CA 2.253 57.091 54.840 -0.003 0.000 0.749 4 L CB -0.235 41.823 42.059 -0.002 0.000 0.901 4 L HN 0.059 nan 8.230 nan 0.000 0.433 5 D N -0.754 119.644 120.400 -0.003 0.000 2.117 5 D HA -0.245 4.395 4.640 -0.000 0.000 0.198 5 D C 2.032 178.329 176.300 -0.004 0.000 0.982 5 D CA 1.291 55.289 54.000 -0.003 0.000 0.828 5 D CB -0.327 40.471 40.800 -0.003 0.000 0.967 5 D HN 0.536 nan 8.370 nan 0.000 0.464 6 Q N -0.047 119.751 119.800 -0.004 0.000 2.173 6 Q HA -0.145 4.195 4.340 -0.000 0.000 0.208 6 Q C 1.898 177.894 176.000 -0.006 0.000 0.989 6 Q CA 1.077 56.877 55.803 -0.005 0.000 0.872 6 Q CB -0.040 28.694 28.738 -0.005 0.000 0.909 6 Q HN 0.277 nan 8.270 nan 0.000 0.420 7 L N -0.513 120.706 121.223 -0.006 0.000 2.585 7 L HA 0.080 4.420 4.340 -0.000 0.000 0.226 7 L C 1.886 178.752 176.870 -0.008 0.000 1.113 7 L CA -0.044 54.791 54.840 -0.008 0.000 0.876 7 L CB 0.168 42.223 42.059 -0.008 0.000 1.072 7 L HN -0.020 nan 8.230 nan 0.000 0.468 8 R N -0.321 120.175 120.500 -0.007 0.000 2.276 8 R HA 0.059 4.399 4.340 -0.000 0.000 0.196 8 R C 1.692 177.987 176.300 -0.007 0.000 0.961 8 R CA 0.425 56.521 56.100 -0.006 0.000 1.024 8 R CB 0.079 30.377 30.300 -0.004 0.000 0.940 8 R HN 0.505 nan 8.270 nan 0.000 0.480 9 Q N 0.219 120.015 119.800 -0.007 0.000 2.089 9 Q HA -0.065 4.275 4.340 -0.000 0.000 0.195 9 Q C 1.697 177.691 176.000 -0.010 0.000 0.963 9 Q CA 0.832 56.631 55.803 -0.007 0.000 0.834 9 Q CB 0.133 28.867 28.738 -0.007 0.000 0.906 9 Q HN 0.332 nan 8.270 nan 0.000 0.452 10 E N 0.515 120.708 120.200 -0.010 0.000 2.204 10 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 10 E C 1.712 178.302 176.600 -0.016 0.000 0.990 10 E CA 0.733 57.126 56.400 -0.013 0.000 0.821 10 E CB 0.051 29.744 29.700 -0.013 0.000 0.750 10 E HN 0.314 nan 8.360 nan 0.000 0.477 11 A N 0.498 123.309 122.820 -0.015 0.000 2.067 11 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 11 A C 1.664 179.237 177.584 -0.018 0.000 1.158 11 A CA 1.430 53.456 52.037 -0.017 0.000 0.661 11 A CB -0.131 18.860 19.000 -0.014 0.000 0.801 11 A HN 0.256 nan 8.150 nan 0.000 0.452 12 E N -1.718 118.474 120.200 -0.015 0.000 2.434 12 E HA -0.004 4.346 4.350 -0.000 0.000 0.207 12 E C 1.995 178.587 176.600 -0.014 0.000 0.929 12 E CA 0.200 56.592 56.400 -0.014 0.000 1.001 12 E CB 0.018 29.712 29.700 -0.010 0.000 1.016 12 E HN 0.693 nan 8.360 nan 0.000 0.502 13 Q N 0.877 120.669 119.800 -0.014 0.000 2.124 13 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 13 Q C 1.937 177.926 176.000 -0.018 0.000 0.977 13 Q CA 1.077 56.872 55.803 -0.014 0.000 0.850 13 Q CB 0.135 28.865 28.738 -0.013 0.000 0.901 13 Q HN 0.319 nan 8.270 nan 0.000 0.429 14 L N 0.130 121.340 121.223 -0.021 0.000 2.179 14 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 14 L C 2.448 179.299 176.870 -0.032 0.000 1.096 14 L CA 0.840 55.664 54.840 -0.027 0.000 0.779 14 L CB -0.182 41.859 42.059 -0.030 0.000 0.922 14 L HN 0.107 nan 8.230 nan 0.000 0.443 15 K N -0.013 120.369 120.400 -0.030 0.000 2.097 15 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 15 K C 1.792 178.377 176.600 -0.026 0.000 1.049 15 K CA 1.269 57.537 56.287 -0.031 0.000 0.933 15 K CB -0.059 32.426 32.500 -0.025 0.000 0.717 15 K HN 0.269 nan 8.250 nan 0.000 0.442 16 N N 0.750 119.438 118.700 -0.020 0.000 2.300 16 N HA -0.139 4.601 4.740 -0.000 0.000 0.179 16 N C 1.626 177.125 175.510 -0.018 0.000 1.016 16 N CA 0.734 53.774 53.050 -0.017 0.000 0.876 16 N CB -0.031 38.448 38.487 -0.013 0.000 0.979 16 N HN 0.266 nan 8.380 nan 0.000 0.432 17 Q N 0.524 120.312 119.800 -0.020 0.000 2.170 17 Q HA -0.038 4.302 4.340 -0.000 0.000 0.203 17 Q C 1.864 177.850 176.000 -0.024 0.000 0.976 17 Q CA 0.910 56.701 55.803 -0.021 0.000 0.858 17 Q CB 0.038 28.762 28.738 -0.022 0.000 0.907 17 Q HN 0.371 nan 8.270 nan 0.000 0.433 18 I N -0.205 120.346 120.570 -0.031 0.000 2.233 18 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 18 I C 2.495 178.596 176.117 -0.027 0.000 1.093 18 I CA 0.839 62.116 61.300 -0.037 0.000 1.380 18 I CB -0.194 37.773 38.000 -0.055 0.000 1.067 18 I HN 0.162 nan 8.210 nan 0.000 0.413 19 R N 0.821 121.307 120.500 -0.022 0.000 2.094 19 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 19 R C 1.881 178.175 176.300 -0.011 0.000 1.137 19 R CA 2.012 58.104 56.100 -0.013 0.000 0.943 19 R CB -0.409 29.884 30.300 -0.011 0.000 0.850 19 R HN 0.363 nan 8.270 nan 0.000 0.433 20 D N 0.118 120.510 120.400 -0.012 0.000 2.219 20 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 20 D C 1.744 178.038 176.300 -0.011 0.000 0.970 20 D CA 1.172 55.166 54.000 -0.011 0.000 0.851 20 D CB -0.223 40.571 40.800 -0.011 0.000 0.943 20 D HN 0.269 nan 8.370 nan 0.000 0.488 21 A N 1.257 124.069 122.820 -0.013 0.000 1.883 21 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 21 A C 2.205 179.784 177.584 -0.008 0.000 1.186 21 A CA 1.413 53.442 52.037 -0.012 0.000 0.624 21 A CB -0.441 18.548 19.000 -0.018 0.000 0.822 21 A HN 0.132 nan 8.150 nan 0.000 0.444 22 R N -0.524 119.972 120.500 -0.006 0.000 2.090 22 R HA -0.016 4.324 4.340 -0.000 0.000 0.228 22 R C 2.146 178.446 176.300 0.000 0.000 1.110 22 R CA 1.377 57.478 56.100 0.002 0.000 0.973 22 R CB -0.215 30.090 30.300 0.009 0.000 0.869 22 R HN 0.477 nan 8.270 nan 0.000 0.440 23 K N 0.423 120.820 120.400 -0.004 0.000 2.209 23 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 23 K C 1.953 178.548 176.600 -0.009 0.000 1.048 23 K CA 1.240 57.523 56.287 -0.008 0.000 0.940 23 K CB -0.043 32.452 32.500 -0.009 0.000 0.729 23 K HN 0.154 nan 8.250 nan 0.000 0.451 24 A N 0.361 123.177 122.820 -0.007 0.000 2.121 24 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 24 A C 2.005 179.585 177.584 -0.007 0.000 1.154 24 A CA 1.034 53.067 52.037 -0.007 0.000 0.679 24 A CB -0.513 18.483 19.000 -0.006 0.000 0.795 24 A HN 0.403 nan 8.150 nan 0.000 0.458 25 C N -1.134 118.163 119.300 -0.005 0.000 2.634 25 C HA 0.422 4.882 4.460 -0.000 0.000 0.268 25 C C 2.003 176.987 174.990 -0.011 0.000 1.322 25 C CA -0.194 58.821 59.018 -0.005 0.000 1.737 25 C CB -1.107 26.634 27.740 0.002 0.000 1.976 25 C HN 0.653 nan 8.230 nan 0.000 0.547 26 A N 2.255 125.067 122.820 -0.013 0.000 3.029 26 A HA 0.126 4.446 4.320 -0.000 0.000 0.251 26 A C 1.390 178.960 177.584 -0.023 0.000 1.749 26 A CA 0.498 52.523 52.037 -0.021 0.000 1.386 26 A CB -0.556 18.431 19.000 -0.023 0.000 1.043 26 A HN 0.703 nan 8.150 nan 0.000 0.638 27 D N 0.367 120.755 120.400 -0.021 0.000 2.213 27 D HA 0.246 4.886 4.640 -0.000 0.000 0.205 27 D C 0.706 176.992 176.300 -0.023 0.000 0.961 27 D CA 1.248 55.236 54.000 -0.019 0.000 0.853 27 D CB 0.016 40.807 40.800 -0.016 0.000 0.967 27 D HN 0.456 nan 8.370 nan 0.000 0.496 28 A N -0.449 122.354 122.820 -0.028 0.000 2.533 28 A HA 0.678 4.998 4.320 -0.000 0.000 0.293 28 A C -0.621 176.937 177.584 -0.045 0.000 1.228 28 A CA -0.228 51.789 52.037 -0.033 0.000 0.689 28 A CB 1.241 20.224 19.000 -0.029 0.000 1.303 28 A HN 0.209 nan 8.150 nan 0.000 0.444 29 T N -1.834 112.690 114.554 -0.051 0.000 2.908 29 T HA 0.481 4.831 4.350 -0.000 0.000 0.290 29 T C 0.785 175.444 174.700 -0.069 0.000 1.034 29 T CA -0.221 61.837 62.100 -0.069 0.000 1.010 29 T CB 1.178 70.000 68.868 -0.078 0.000 1.068 29 T HN 1.228 nan 8.240 nan 0.000 0.481 30 L N 2.368 123.539 121.223 -0.088 0.000 2.043 30 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 30 L C 2.697 179.529 176.870 -0.063 0.000 1.075 30 L CA 2.794 57.586 54.840 -0.080 0.000 0.752 30 L CB -1.032 40.964 42.059 -0.104 0.000 0.891 30 L HN 0.974 nan 8.230 nan 0.000 0.432 31 S N -1.726 113.929 115.700 -0.076 0.000 2.423 31 S HA -0.216 4.254 4.470 -0.000 0.000 0.231 31 S C 1.846 176.423 174.600 -0.039 0.000 1.014 31 S CA 1.163 59.328 58.200 -0.058 0.000 0.965 31 S CB -0.426 62.729 63.200 -0.076 0.000 0.785 31 S HN 0.703 nan 8.310 nan 0.000 0.495 32 Q N 0.369 120.144 119.800 -0.042 0.000 2.020 32 Q HA 0.072 4.412 4.340 -0.000 0.000 0.198 32 Q C 2.242 178.228 176.000 -0.023 0.000 0.974 32 Q CA 1.467 57.252 55.803 -0.031 0.000 0.829 32 Q CB -0.249 28.470 28.738 -0.033 0.000 0.894 32 Q HN 0.479 nan 8.270 nan 0.000 0.433 33 I N 1.132 121.686 120.570 -0.027 0.000 2.163 33 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 33 I C 2.491 178.601 176.117 -0.012 0.000 1.085 33 I CA 2.014 63.301 61.300 -0.020 0.000 1.347 33 I CB -1.542 36.443 38.000 -0.026 0.000 1.044 33 I HN 0.387 nan 8.210 nan 0.000 0.408 34 T N -1.794 112.754 114.554 -0.011 0.000 3.118 34 T HA -0.067 4.283 4.350 -0.000 0.000 0.260 34 T C 1.586 176.289 174.700 0.006 0.000 1.139 34 T CA 0.629 62.731 62.100 0.003 0.000 1.085 34 T CB -0.541 68.334 68.868 0.012 0.000 0.934 34 T HN 0.131 nan 8.240 nan 0.000 0.518 35 N N 2.382 121.081 118.700 -0.002 0.000 2.334 35 N HA -0.126 4.614 4.740 -0.000 0.000 0.187 35 N C 1.587 177.099 175.510 0.004 0.000 1.016 35 N CA 1.085 54.135 53.050 -0.000 0.000 0.879 35 N CB -0.679 37.804 38.487 -0.007 0.000 0.965 35 N HN 0.568 nan 8.380 nan 0.000 0.438 36 N N -0.091 118.612 118.700 0.005 0.000 2.395 36 N HA 0.053 4.793 4.740 -0.000 0.000 0.175 36 N C 0.470 175.987 175.510 0.010 0.000 1.029 36 N CA 0.078 53.131 53.050 0.006 0.000 0.897 36 N CB 0.027 38.517 38.487 0.004 0.000 0.991 36 N HN 0.414 nan 8.380 nan 0.000 0.441 37 I N -0.983 119.597 120.570 0.015 0.000 2.720 37 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 37 I C -0.656 175.474 176.117 0.021 0.000 1.090 37 I CA -0.738 60.574 61.300 0.020 0.000 1.384 37 I CB 0.467 38.484 38.000 0.028 0.000 1.420 37 I HN -0.122 nan 8.210 nan 0.000 0.575 38 D N 6.362 126.775 120.400 0.021 0.000 2.455 38 D HA 0.218 4.858 4.640 -0.000 0.000 0.241 38 D C -2.198 174.116 176.300 0.025 0.000 1.138 38 D CA -0.319 53.693 54.000 0.019 0.000 0.877 38 D CB 0.238 41.048 40.800 0.017 0.000 1.187 38 D HN 0.472 nan 8.370 nan 0.000 0.451 39 P HA -0.036 nan 4.420 nan 0.000 0.269 39 P C 1.060 178.374 177.300 0.024 0.000 1.215 39 P CA -0.440 62.675 63.100 0.026 0.000 0.780 39 P CB 0.648 32.358 31.700 0.017 0.000 0.898 40 V N -0.413 119.519 119.914 0.031 0.000 2.626 40 V HA 0.121 4.241 4.120 -0.000 0.000 0.252 40 V C 0.982 177.082 176.094 0.010 0.000 1.067 40 V CA 1.115 63.430 62.300 0.025 0.000 1.081 40 V CB -1.879 29.964 31.823 0.034 0.000 0.686 40 V HN 0.938 nan 8.190 nan 0.000 0.468 41 G N 0.302 109.104 108.800 0.004 0.000 2.829 41 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.628 41 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.628 41 G C -0.366 174.523 174.900 -0.019 0.000 1.412 41 G CA -0.242 44.853 45.100 -0.008 0.000 0.864 41 G HN 0.764 nan 8.290 nan 0.000 0.544 42 R N -0.681 119.803 120.500 -0.027 0.000 2.480 42 R HA 0.202 4.542 4.340 -0.000 0.000 0.303 42 R C 0.308 176.590 176.300 -0.030 0.000 0.985 42 R CA 0.436 56.513 56.100 -0.038 0.000 1.051 42 R CB 0.049 30.327 30.300 -0.037 0.000 0.935 42 R HN 0.404 nan 8.270 nan 0.000 0.410 43 I N 3.760 124.306 120.570 -0.040 0.000 2.337 43 I HA 0.112 4.282 4.170 -0.000 0.000 0.285 43 I C -0.051 176.046 176.117 -0.033 0.000 1.041 43 I CA -0.224 61.058 61.300 -0.029 0.000 1.199 43 I CB 1.403 39.384 38.000 -0.031 0.000 1.370 43 I HN 0.381 nan 8.210 nan 0.000 0.470 44 Q N 6.948 126.740 119.800 -0.013 0.000 2.571 44 Q HA 0.439 4.779 4.340 -0.000 0.000 0.222 44 Q C -0.633 175.389 176.000 0.037 0.000 1.167 44 Q CA -0.180 55.623 55.803 0.001 0.000 0.966 44 Q CB 0.996 29.735 28.738 0.002 0.000 1.274 44 Q HN 0.607 nan 8.270 nan 0.000 0.552 45 M N 1.715 121.348 119.600 0.056 0.000 2.185 45 M HA 0.296 4.776 4.480 -0.000 0.000 0.357 45 M C 0.139 176.594 176.300 0.258 0.000 1.260 45 M CA 0.192 55.573 55.300 0.136 0.000 1.124 45 M CB 0.822 33.506 32.600 0.140 0.000 1.600 45 M HN 0.249 nan 8.290 nan 0.000 0.467 46 R N 0.714 121.340 120.500 0.211 0.000 2.598 46 R HA 0.323 4.663 4.340 -0.000 0.000 0.279 46 R C -0.050 176.299 176.300 0.082 0.000 0.984 46 R CA -0.488 55.712 56.100 0.167 0.000 0.999 46 R CB 1.723 32.048 30.300 0.042 0.000 1.114 46 R HN 0.633 nan 8.270 nan 0.000 0.493 47 T N 1.808 116.200 114.554 -0.270 0.000 2.799 47 T HA 0.101 4.451 4.350 -0.000 0.000 0.296 47 T C 0.962 175.439 174.700 -0.371 0.000 0.947 47 T CA -0.255 61.403 62.100 -0.736 0.000 1.141 47 T CB 0.460 68.556 68.868 -1.287 0.000 0.891 47 T HN 0.437 nan 8.240 nan 0.000 0.533 48 R N 3.470 123.811 120.500 -0.265 0.000 2.225 48 R HA 0.278 4.618 4.340 -0.000 0.000 0.194 48 R C 0.544 176.758 176.300 -0.143 0.000 0.957 48 R CA 0.245 56.257 56.100 -0.147 0.000 1.042 48 R CB 0.225 30.486 30.300 -0.065 0.000 1.004 48 R HN 0.527 nan 8.270 nan 0.000 0.509 49 R N 0.278 120.671 120.500 -0.179 0.000 2.795 49 R HA 0.445 4.785 4.340 -0.000 0.000 0.275 49 R C -0.793 175.368 176.300 -0.233 0.000 0.981 49 R CA -0.446 55.561 56.100 -0.155 0.000 0.917 49 R CB 2.078 32.326 30.300 -0.087 0.000 1.202 49 R HN -0.194 nan 8.270 nan 0.000 0.469 50 T N 2.667 117.102 114.554 -0.197 0.000 2.809 50 T HA 0.449 4.799 4.350 -0.000 0.000 0.284 50 T C -0.086 174.523 174.700 -0.152 0.000 0.992 50 T CA -0.587 61.393 62.100 -0.199 0.000 0.957 50 T CB 0.977 69.704 68.868 -0.236 0.000 0.942 50 T HN 0.192 nan 8.240 nan 0.000 0.439 51 L N 3.946 125.020 121.223 -0.248 0.000 2.257 51 L HA 0.563 4.903 4.340 -0.000 0.000 0.290 51 L C 0.499 177.238 176.870 -0.217 0.000 1.044 51 L CA -0.641 53.888 54.840 -0.519 0.000 0.810 51 L CB 0.841 42.096 42.059 -1.339 0.000 1.193 51 L HN 0.374 nan 8.230 nan 0.000 0.425 52 R N 2.373 122.949 120.500 0.126 0.000 2.393 52 R HA 0.645 4.985 4.340 -0.000 0.000 0.315 52 R C 0.066 176.594 176.300 0.379 0.000 0.952 52 R CA 0.155 56.440 56.100 0.309 0.000 0.842 52 R CB 1.711 32.219 30.300 0.346 0.000 1.163 52 R HN 0.810 nan 8.270 nan 0.000 0.450 53 G N 2.740 111.701 108.800 0.269 0.000 4.309 53 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.201 53 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.201 53 G C -0.472 174.411 174.900 -0.030 0.000 1.024 53 G CA -0.456 44.701 45.100 0.095 0.000 1.007 53 G HN 0.560 nan 8.290 nan 0.000 0.348 54 H N 1.134 120.252 119.070 0.080 0.000 3.038 54 H HA 0.185 4.741 4.556 -0.000 0.000 0.338 54 H C 1.148 176.396 175.328 -0.133 0.000 1.041 54 H CA 0.732 56.756 56.048 -0.040 0.000 1.394 54 H CB 1.153 30.901 29.762 -0.024 0.000 1.357 54 H HN 0.155 nan 8.280 nan 0.000 0.600 55 L N 1.397 122.629 121.223 0.014 0.000 2.640 55 L HA 0.334 4.674 4.340 -0.000 0.000 0.230 55 L C 1.015 177.813 176.870 -0.120 0.000 1.123 55 L CA 0.218 55.015 54.840 -0.071 0.000 0.900 55 L CB 0.197 42.219 42.059 -0.061 0.000 1.146 55 L HN 0.570 nan 8.230 nan 0.000 0.484 56 A N -0.730 121.998 122.820 -0.152 0.000 2.791 56 A HA 0.470 4.790 4.320 -0.000 0.000 0.309 56 A C -0.992 176.405 177.584 -0.311 0.000 1.200 56 A CA -0.729 51.173 52.037 -0.225 0.000 0.635 56 A CB 0.671 19.532 19.000 -0.233 0.000 1.393 56 A HN -0.031 nan 8.150 nan 0.000 0.557 57 K N 0.236 120.366 120.400 -0.450 0.000 2.469 57 K HA 0.311 4.631 4.320 -0.000 0.000 0.274 57 K C -0.886 175.330 176.600 -0.639 0.000 0.983 57 K CA 0.761 56.682 56.287 -0.610 0.000 0.974 57 K CB 0.133 31.940 32.500 -1.154 0.000 0.913 57 K HN 0.419 nan 8.250 nan 0.000 0.493 58 I N 2.814 123.142 120.570 -0.404 0.000 2.377 58 I HA 0.103 4.273 4.170 -0.000 0.000 0.293 58 I C 0.230 176.234 176.117 -0.188 0.000 0.987 58 I CA -0.400 60.708 61.300 -0.320 0.000 1.185 58 I CB 0.891 38.819 38.000 -0.120 0.000 1.341 58 I HN 0.682 nan 8.210 nan 0.000 0.455 59 Y N 4.333 124.652 120.300 0.031 0.000 2.522 59 Y HA 0.496 5.046 4.550 -0.000 0.000 0.277 59 Y C 1.002 176.957 175.900 0.093 0.000 1.104 59 Y CA -0.282 57.885 58.100 0.111 0.000 1.260 59 Y CB 0.707 39.200 38.460 0.056 0.000 1.151 59 Y HN 0.633 nan 8.280 nan 0.000 0.539 60 A N 0.844 123.784 122.820 0.201 0.000 2.540 60 A HA 0.677 4.997 4.320 -0.000 0.000 0.297 60 A C -1.206 176.466 177.584 0.147 0.000 1.056 60 A CA -0.667 51.466 52.037 0.161 0.000 0.700 60 A CB 1.025 20.112 19.000 0.145 0.000 1.280 60 A HN 0.177 nan 8.150 nan 0.000 0.398 61 M N 1.403 121.098 119.600 0.159 0.000 2.619 61 M HA 0.780 5.260 4.480 -0.000 0.000 0.297 61 M C -0.994 175.463 176.300 0.261 0.000 1.229 61 M CA -0.086 55.314 55.300 0.167 0.000 0.860 61 M CB 1.865 34.526 32.600 0.102 0.000 1.741 61 M HN 0.748 nan 8.290 nan 0.000 0.462 62 H N 1.024 120.160 119.070 0.110 0.000 3.179 62 H HA 0.282 4.838 4.556 -0.000 0.000 0.331 62 H C -1.957 173.494 175.328 0.206 0.000 1.013 62 H CA -0.607 55.554 56.048 0.189 0.000 1.430 62 H CB 1.001 30.913 29.762 0.250 0.000 1.895 62 H HN 0.922 nan 8.280 nan 0.000 0.468 63 W N 3.007 124.255 121.300 -0.087 0.000 2.181 63 W HA 0.249 4.909 4.660 -0.000 0.000 0.335 63 W C 1.119 177.432 176.519 -0.344 0.000 1.310 63 W CA 0.457 57.722 57.345 -0.135 0.000 1.226 63 W CB 0.627 30.035 29.460 -0.087 0.000 1.155 63 W HN 0.632 nan 8.180 nan 0.000 0.565 64 G N 0.705 109.452 108.800 -0.088 0.000 2.476 64 G HA2 0.243 4.203 3.960 -0.000 0.000 0.269 64 G HA3 0.243 4.203 3.960 -0.000 0.000 0.269 64 G C 0.998 175.795 174.900 -0.171 0.000 1.195 64 G CA 0.018 44.836 45.100 -0.469 0.000 0.843 64 G HN 0.621 nan 8.290 nan 0.000 0.545 65 T N -0.806 113.643 114.554 -0.175 0.000 2.760 65 T HA -0.255 4.095 4.350 -0.000 0.000 0.269 65 T C 1.572 176.225 174.700 -0.077 0.000 1.047 65 T CA 1.848 63.896 62.100 -0.087 0.000 1.139 65 T CB -0.232 68.600 68.868 -0.059 0.000 0.855 65 T HN 0.608 nan 8.240 nan 0.000 0.471 66 D N 1.059 121.399 120.400 -0.100 0.000 2.371 66 D HA 0.009 4.649 4.640 -0.000 0.000 0.234 66 D C 0.726 177.001 176.300 -0.042 0.000 1.049 66 D CA 0.578 54.535 54.000 -0.071 0.000 0.907 66 D CB -0.782 39.964 40.800 -0.090 0.000 0.891 66 D HN 0.392 nan 8.370 nan 0.000 0.531 67 S N -0.798 114.887 115.700 -0.024 0.000 3.350 67 S HA -0.301 4.169 4.470 -0.000 0.000 0.341 67 S C 0.932 175.603 174.600 0.118 0.000 1.176 67 S CA 1.342 59.502 58.200 -0.067 0.000 0.972 67 S CB -1.239 61.866 63.200 -0.159 0.000 0.953 67 S HN 0.710 nan 8.310 nan 0.000 0.565 68 R N -0.359 120.224 120.500 0.139 0.000 2.610 68 R HA 0.369 4.709 4.340 -0.000 0.000 0.171 68 R C 0.055 176.410 176.300 0.092 0.000 0.892 68 R CA -0.071 55.972 56.100 -0.094 0.000 1.086 68 R CB 0.240 30.186 30.300 -0.590 0.000 1.320 68 R HN 0.395 nan 8.270 nan 0.000 0.582 69 L N 4.074 125.320 121.223 0.039 0.000 2.350 69 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 69 L C -0.346 176.572 176.870 0.081 0.000 1.099 69 L CA -0.845 54.037 54.840 0.071 0.000 0.808 69 L CB 1.514 43.616 42.059 0.072 0.000 1.149 69 L HN 0.298 nan 8.230 nan 0.000 0.442 70 L N 0.659 121.947 121.223 0.110 0.000 2.424 70 L HA 0.803 5.143 4.340 -0.000 0.000 0.258 70 L C -1.101 175.951 176.870 0.303 0.000 0.995 70 L CA -0.874 54.001 54.840 0.059 0.000 0.821 70 L CB 2.158 43.883 42.059 -0.557 0.000 1.383 70 L HN 0.219 nan 8.230 nan 0.000 0.410 71 V N 1.598 121.704 119.914 0.320 0.000 2.630 71 V HA 0.752 4.872 4.120 -0.000 0.000 0.305 71 V C 0.088 176.325 176.094 0.238 0.000 1.046 71 V CA 0.172 62.600 62.300 0.213 0.000 0.934 71 V CB 2.185 34.045 31.823 0.061 0.000 1.003 71 V HN 1.041 nan 8.190 nan 0.000 0.451 72 S N 3.664 119.539 115.700 0.291 0.000 2.548 72 S HA 0.938 5.408 4.470 -0.000 0.000 0.286 72 S C -0.712 174.048 174.600 0.267 0.000 1.098 72 S CA -0.432 57.965 58.200 0.328 0.000 0.930 72 S CB 2.093 65.621 63.200 0.548 0.000 1.070 72 S HN 1.286 nan 8.310 nan 0.000 0.480 73 A N 1.075 123.963 122.820 0.114 0.000 2.401 73 A HA 0.926 5.246 4.320 -0.000 0.000 0.310 73 A C -0.291 177.192 177.584 -0.168 0.000 1.075 73 A CA -0.755 51.291 52.037 0.015 0.000 0.746 73 A CB 1.776 20.814 19.000 0.064 0.000 1.277 73 A HN 1.325 nan 8.150 nan 0.000 0.425 74 S N -0.013 115.540 115.700 -0.245 0.000 2.556 74 S HA 0.303 4.773 4.470 -0.000 0.000 0.271 74 S C 0.550 175.030 174.600 -0.201 0.000 1.135 74 S CA -0.268 57.675 58.200 -0.430 0.000 0.858 74 S CB 1.757 64.369 63.200 -0.980 0.000 1.114 74 S HN 0.806 nan 8.310 nan 0.000 0.468 75 Q N 1.026 120.661 119.800 -0.274 0.000 2.248 75 Q HA -0.171 4.169 4.340 -0.000 0.000 0.208 75 Q C 0.837 176.729 176.000 -0.179 0.000 0.984 75 Q CA 2.185 57.898 55.803 -0.150 0.000 0.875 75 Q CB -0.220 28.342 28.738 -0.293 0.000 0.910 75 Q HN 0.809 nan 8.270 nan 0.000 0.433 76 D N -1.557 118.737 120.400 -0.177 0.000 2.358 76 D HA -0.013 4.627 4.640 -0.000 0.000 0.241 76 D C 1.030 177.271 176.300 -0.099 0.000 1.094 76 D CA 0.933 54.858 54.000 -0.124 0.000 0.907 76 D CB -0.313 40.446 40.800 -0.068 0.000 0.893 76 D HN 0.413 nan 8.370 nan 0.000 0.528 77 G N -0.141 108.596 108.800 -0.106 0.000 2.179 77 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 77 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 77 G C 0.174 175.040 174.900 -0.056 0.000 0.977 77 G CA 0.334 45.380 45.100 -0.090 0.000 0.641 77 G HN 0.496 nan 8.290 nan 0.000 0.533 78 K N -0.181 120.205 120.400 -0.024 0.000 2.203 78 K HA 0.695 5.014 4.320 -0.000 0.000 0.251 78 K C 0.079 176.703 176.600 0.040 0.000 0.944 78 K CA -0.843 55.437 56.287 -0.012 0.000 0.829 78 K CB 1.915 34.414 32.500 -0.002 0.000 1.125 78 K HN 0.110 nan 8.250 nan 0.000 0.430 79 L N 3.738 124.927 121.223 -0.057 0.000 2.334 79 L HA 0.500 4.840 4.340 -0.000 0.000 0.277 79 L C -0.240 176.569 176.870 -0.102 0.000 1.075 79 L CA -0.704 54.111 54.840 -0.042 0.000 0.804 79 L CB 0.745 42.696 42.059 -0.180 0.000 1.174 79 L HN 0.431 nan 8.230 nan 0.000 0.438 80 I N 3.698 124.203 120.570 -0.107 0.000 2.545 80 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 80 I C -0.482 175.412 176.117 -0.372 0.000 1.040 80 I CA -0.533 60.509 61.300 -0.429 0.000 1.068 80 I CB 2.453 39.875 38.000 -0.964 0.000 1.251 80 I HN 0.383 nan 8.210 nan 0.000 0.424 81 I N 4.263 124.621 120.570 -0.353 0.000 2.330 81 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 81 I C -1.098 174.899 176.117 -0.201 0.000 1.001 81 I CA -0.388 60.831 61.300 -0.136 0.000 1.193 81 I CB 0.781 38.779 38.000 -0.003 0.000 1.345 81 I HN 0.463 nan 8.210 nan 0.000 0.461 82 W N 4.115 125.400 121.300 -0.024 0.000 2.578 82 W HA 0.354 5.014 4.660 -0.000 0.000 0.353 82 W C 0.004 176.503 176.519 -0.033 0.000 1.088 82 W CA -0.594 56.722 57.345 -0.047 0.000 1.235 82 W CB 0.551 29.972 29.460 -0.065 0.000 1.362 82 W HN 0.335 nan 8.180 nan 0.000 0.592 83 D N 0.343 120.876 120.400 0.221 0.000 2.467 83 D HA 0.125 4.765 4.640 -0.000 0.000 0.220 83 D C 1.244 177.646 176.300 0.169 0.000 1.103 83 D CA -0.129 53.943 54.000 0.120 0.000 0.886 83 D CB 0.928 41.762 40.800 0.056 0.000 1.025 83 D HN 0.327 nan 8.370 nan 0.000 0.514 84 S N 3.229 119.034 115.700 0.174 0.000 2.400 84 S HA -0.249 4.221 4.470 -0.000 0.000 0.232 84 S C 1.695 176.501 174.600 0.343 0.000 1.025 84 S CA 0.686 59.025 58.200 0.231 0.000 0.993 84 S CB -0.543 62.863 63.200 0.343 0.000 0.808 84 S HN 0.497 nan 8.310 nan 0.000 0.478 85 Y N 3.092 123.458 120.300 0.110 0.000 2.274 85 Y HA 0.015 4.565 4.550 -0.000 0.000 0.290 85 Y C 2.879 178.811 175.900 0.052 0.000 1.145 85 Y CA 0.893 59.039 58.100 0.076 0.000 1.203 85 Y CB -1.148 37.353 38.460 0.068 0.000 0.984 85 Y HN 0.680 nan 8.280 nan 0.000 0.533 86 T N -7.079 107.609 114.554 0.222 0.000 3.058 86 T HA 0.229 4.579 4.350 -0.000 0.000 0.278 86 T C 0.819 175.585 174.700 0.110 0.000 0.974 86 T CA 0.705 62.885 62.100 0.133 0.000 0.893 86 T CB 0.096 69.030 68.868 0.110 0.000 1.138 86 T HN 0.127 nan 8.240 nan 0.000 0.529 87 T N 0.824 115.459 114.554 0.135 0.000 7.058 87 T HA -0.169 4.181 4.350 -0.000 0.000 0.289 87 T C 0.152 174.985 174.700 0.223 0.000 2.142 87 T CA 1.024 63.218 62.100 0.157 0.000 3.531 87 T CB -1.874 67.056 68.868 0.103 0.000 1.423 87 T HN 0.550 nan 8.240 nan 0.000 1.040 88 N N 2.396 121.183 118.700 0.145 0.000 2.441 88 N HA 0.341 5.081 4.740 -0.000 0.000 0.251 88 N C 0.060 175.609 175.510 0.064 0.000 1.242 88 N CA 0.388 53.487 53.050 0.081 0.000 0.898 88 N CB 0.390 38.894 38.487 0.028 0.000 1.100 88 N HN 0.471 nan 8.380 nan 0.000 0.443 89 K N 0.932 121.289 120.400 -0.071 0.000 2.227 89 K HA 0.261 4.581 4.320 -0.000 0.000 0.280 89 K C 0.665 177.125 176.600 -0.233 0.000 1.041 89 K CA -0.539 55.600 56.287 -0.247 0.000 0.905 89 K CB 1.323 33.590 32.500 -0.388 0.000 1.068 89 K HN 0.194 nan 8.250 nan 0.000 0.470 90 V N 2.132 121.891 119.914 -0.258 0.000 2.446 90 V HA -0.075 4.045 4.120 -0.000 0.000 0.244 90 V C 0.059 175.739 176.094 -0.689 0.000 1.039 90 V CA 0.820 62.887 62.300 -0.389 0.000 1.045 90 V CB -0.491 31.178 31.823 -0.256 0.000 0.681 90 V HN 0.739 nan 8.190 nan 0.000 0.459 91 H N -1.464 117.486 119.070 -0.200 0.000 3.042 91 H HA 0.653 5.209 4.556 -0.000 0.000 0.345 91 H C -0.530 174.627 175.328 -0.284 0.000 1.052 91 H CA -0.041 55.884 56.048 -0.205 0.000 1.311 91 H CB 1.354 31.009 29.762 -0.177 0.000 1.810 91 H HN 0.206 nan 8.280 nan 0.000 0.505 92 A N 4.367 127.103 122.820 -0.140 0.000 2.341 92 A HA 0.426 4.746 4.320 -0.000 0.000 0.326 92 A C -0.328 177.167 177.584 -0.148 0.000 1.402 92 A CA -0.455 51.459 52.037 -0.205 0.000 0.957 92 A CB -0.477 18.396 19.000 -0.212 0.000 1.151 92 A HN 0.646 nan 8.150 nan 0.000 0.533 93 I N 5.244 125.704 120.570 -0.184 0.000 2.312 93 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 93 I C -1.995 174.013 176.117 -0.182 0.000 1.031 93 I CA -1.846 59.326 61.300 -0.214 0.000 1.293 93 I CB 1.699 39.464 38.000 -0.392 0.000 1.403 93 I HN 0.423 nan 8.210 nan 0.000 0.484 94 P HA 0.275 nan 4.420 nan 0.000 0.293 94 P C -0.574 176.700 177.300 -0.044 0.000 1.300 94 P CA -0.296 62.758 63.100 -0.077 0.000 0.792 94 P CB 1.023 32.692 31.700 -0.051 0.000 0.925 95 L N 3.997 125.197 121.223 -0.039 0.000 2.468 95 L HA 0.339 4.678 4.340 -0.000 0.000 0.254 95 L C 1.983 178.887 176.870 0.056 0.000 1.171 95 L CA -0.602 54.261 54.840 0.038 0.000 0.809 95 L CB 0.560 42.632 42.059 0.022 0.000 1.155 95 L HN 0.358 nan 8.230 nan 0.000 0.473 96 R N -0.513 120.044 120.500 0.096 0.000 2.280 96 R HA 0.114 4.454 4.340 -0.000 0.000 0.195 96 R C 0.193 176.521 176.300 0.046 0.000 0.935 96 R CA 0.108 56.243 56.100 0.058 0.000 1.033 96 R CB 0.564 30.899 30.300 0.058 0.000 0.964 96 R HN 0.471 nan 8.270 nan 0.000 0.489 97 S N -0.888 114.844 115.700 0.054 0.000 2.526 97 S HA 0.269 4.739 4.470 -0.000 0.000 0.293 97 S C 0.510 175.105 174.600 -0.008 0.000 1.092 97 S CA -0.643 57.591 58.200 0.058 0.000 0.980 97 S CB 1.984 65.259 63.200 0.126 0.000 1.048 97 S HN 0.010 nan 8.310 nan 0.000 0.483 98 S N 2.494 118.114 115.700 -0.133 0.000 2.470 98 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 98 S C 0.325 174.735 174.600 -0.316 0.000 1.006 98 S CA 0.325 58.338 58.200 -0.311 0.000 0.934 98 S CB -0.130 62.749 63.200 -0.535 0.000 0.778 98 S HN 0.839 nan 8.310 nan 0.000 0.517 99 W N 2.238 123.532 121.300 -0.011 0.000 3.285 99 W HA 0.429 5.089 4.660 -0.000 0.000 0.426 99 W C 0.437 176.930 176.519 -0.044 0.000 0.957 99 W CA -0.567 56.759 57.345 -0.033 0.000 1.932 99 W CB -0.357 29.078 29.460 -0.042 0.000 0.961 99 W HN -0.056 nan 8.180 nan 0.000 0.832 100 V N 2.093 122.090 119.914 0.138 0.000 2.999 100 V HA -0.031 4.089 4.120 -0.000 0.000 0.307 100 V C 0.708 176.840 176.094 0.063 0.000 1.084 100 V CA 0.958 63.318 62.300 0.100 0.000 1.155 100 V CB 1.386 33.255 31.823 0.076 0.000 0.975 100 V HN 0.396 nan 8.190 nan 0.000 0.490 101 M N 3.337 122.952 119.600 0.025 0.000 2.211 101 M HA 0.266 4.746 4.480 -0.000 0.000 0.338 101 M C 0.191 176.521 176.300 0.050 0.000 0.893 101 M CA 0.177 55.452 55.300 -0.042 0.000 1.096 101 M CB 1.223 33.749 32.600 -0.122 0.000 1.923 101 M HN 0.726 nan 8.290 nan 0.000 0.656 102 T N -0.177 114.415 114.554 0.063 0.000 2.821 102 T HA 0.640 4.990 4.350 -0.000 0.000 0.306 102 T C -1.830 172.908 174.700 0.064 0.000 1.313 102 T CA -0.627 61.510 62.100 0.062 0.000 1.012 102 T CB 1.614 70.501 68.868 0.032 0.000 1.298 102 T HN 0.419 nan 8.240 nan 0.000 0.502 103 C N 0.792 120.134 119.300 0.071 0.000 3.320 103 C HA 1.063 5.522 4.460 -0.000 0.000 0.335 103 C C -1.215 173.840 174.990 0.108 0.000 1.430 103 C CA -0.485 58.589 59.018 0.092 0.000 1.271 103 C CB 0.729 28.535 27.740 0.109 0.000 1.609 103 C HN 1.463 nan 8.230 nan 0.000 0.457 104 A N 0.064 123.009 122.820 0.209 0.000 2.573 104 A HA 0.648 4.968 4.320 -0.000 0.000 0.299 104 A C -2.019 175.919 177.584 0.590 0.000 1.060 104 A CA -0.221 52.027 52.037 0.351 0.000 0.736 104 A CB 0.541 19.655 19.000 0.189 0.000 1.280 104 A HN 1.447 nan 8.150 nan 0.000 0.401 105 Y N 1.598 122.289 120.300 0.652 0.000 2.361 105 Y HA 0.635 5.185 4.550 -0.000 0.000 0.332 105 Y C 0.758 176.760 175.900 0.169 0.000 1.101 105 Y CA -0.122 58.172 58.100 0.322 0.000 1.137 105 Y CB 1.706 40.277 38.460 0.186 0.000 1.207 105 Y HN 1.124 nan 8.280 nan 0.000 0.463 106 A N 6.865 129.723 122.820 0.064 0.000 2.445 106 A HA 0.260 4.580 4.320 -0.000 0.000 0.242 106 A C -1.783 175.818 177.584 0.029 0.000 1.075 106 A CA -1.023 50.808 52.037 -0.344 0.000 0.777 106 A CB -0.143 18.575 19.000 -0.470 0.000 1.013 106 A HN 0.715 nan 8.150 nan 0.000 0.493 107 P HA -0.215 nan 4.420 nan 0.000 0.215 107 P C 1.890 179.194 177.300 0.006 0.000 1.157 107 P CA 2.288 65.412 63.100 0.041 0.000 0.874 107 P CB -0.020 31.725 31.700 0.075 0.000 0.790 108 S N -1.498 114.208 115.700 0.010 0.000 2.370 108 S HA -0.064 4.406 4.470 -0.000 0.000 0.226 108 S C 1.908 176.526 174.600 0.030 0.000 1.033 108 S CA 1.538 59.753 58.200 0.024 0.000 1.011 108 S CB -1.700 61.530 63.200 0.050 0.000 0.852 108 S HN 0.335 nan 8.310 nan 0.000 0.457 109 G N 1.305 110.148 108.800 0.071 0.000 2.175 109 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 109 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 109 G C 0.679 175.699 174.900 0.201 0.000 0.982 109 G CA 0.307 45.531 45.100 0.206 0.000 0.641 109 G HN 0.500 nan 8.290 nan 0.000 0.527 110 N N -0.588 118.157 118.700 0.076 0.000 2.409 110 N HA 0.100 4.840 4.740 -0.000 0.000 0.179 110 N C 0.080 175.375 175.510 -0.359 0.000 1.032 110 N CA 1.035 54.024 53.050 -0.102 0.000 0.898 110 N CB 0.099 38.551 38.487 -0.057 0.000 0.971 110 N HN 0.577 nan 8.380 nan 0.000 0.441 111 Y N -0.640 119.595 120.300 -0.109 0.000 2.524 111 Y HA 0.410 4.960 4.550 -0.000 0.000 0.347 111 Y C 0.089 175.881 175.900 -0.180 0.000 1.005 111 Y CA -1.271 56.752 58.100 -0.129 0.000 1.025 111 Y CB 1.809 40.191 38.460 -0.129 0.000 1.275 111 Y HN -0.298 nan 8.280 nan 0.000 0.460 112 V N -0.453 119.517 119.914 0.093 0.000 3.019 112 V HA 1.062 5.182 4.120 -0.000 0.000 0.317 112 V C -0.645 175.677 176.094 0.380 0.000 1.094 112 V CA -0.986 61.381 62.300 0.112 0.000 1.000 112 V CB 1.537 33.265 31.823 -0.159 0.000 1.060 112 V HN 0.950 nan 8.190 nan 0.000 0.443 113 A N 0.842 123.878 122.820 0.360 0.000 2.515 113 A HA 1.025 5.345 4.320 -0.000 0.000 0.296 113 A C -0.332 177.336 177.584 0.139 0.000 1.094 113 A CA 0.008 52.195 52.037 0.249 0.000 0.718 113 A CB 1.472 20.522 19.000 0.083 0.000 1.307 113 A HN 2.546 nan 8.150 nan 0.000 0.408 114 C N -1.441 117.924 119.300 0.108 0.000 3.284 114 C HA 1.061 5.521 4.460 -0.000 0.000 0.348 114 C C 0.120 175.142 174.990 0.054 0.000 1.448 114 C CA -0.106 58.956 59.018 0.073 0.000 1.223 114 C CB 1.088 28.871 27.740 0.072 0.000 1.588 114 C HN 2.706 nan 8.230 nan 0.000 0.451 115 G N -1.192 107.638 108.800 0.050 0.000 2.316 115 G HA2 0.781 4.741 3.960 -0.000 0.000 0.296 115 G HA3 0.781 4.741 3.960 -0.000 0.000 0.296 115 G C -0.591 174.342 174.900 0.054 0.000 1.399 115 G CA 0.360 45.487 45.100 0.044 0.000 0.833 115 G HN 2.520 nan 8.290 nan 0.000 0.565 116 G N -1.764 107.077 108.800 0.069 0.000 2.795 116 G HA2 0.454 4.414 3.960 -0.000 0.000 0.127 116 G HA3 0.454 4.414 3.960 -0.000 0.000 0.127 116 G C 0.738 175.692 174.900 0.090 0.000 1.203 116 G CA 0.028 45.175 45.100 0.078 0.000 1.145 116 G HN 1.021 nan 8.290 nan 0.000 0.580 117 L N 2.285 123.552 121.223 0.074 0.000 2.549 117 L HA 0.056 4.396 4.340 -0.000 0.000 0.229 117 L C 2.247 179.124 176.870 0.012 0.000 1.158 117 L CA 1.334 56.167 54.840 -0.011 0.000 0.842 117 L CB -0.599 41.301 42.059 -0.265 0.000 0.952 117 L HN 0.633 nan 8.230 nan 0.000 0.452 118 D N -0.255 120.195 120.400 0.083 0.000 2.265 118 D HA -0.252 4.388 4.640 -0.000 0.000 0.208 118 D C 0.306 176.637 176.300 0.052 0.000 0.977 118 D CA 0.723 54.767 54.000 0.075 0.000 0.871 118 D CB -0.410 40.444 40.800 0.090 0.000 0.925 118 D HN 0.285 nan 8.370 nan 0.000 0.485 119 N N -0.372 118.361 118.700 0.056 0.000 2.782 119 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 119 N C -0.658 174.895 175.510 0.072 0.000 1.101 119 N CA 0.666 53.755 53.050 0.064 0.000 0.764 119 N CB -1.745 36.780 38.487 0.064 0.000 1.122 119 N HN 0.483 nan 8.380 nan 0.000 0.561 120 I N -0.484 120.105 120.570 0.031 0.000 2.647 120 I HA 0.299 4.469 4.170 -0.000 0.000 0.295 120 I C 0.008 176.080 176.117 -0.074 0.000 1.078 120 I CA -0.880 60.404 61.300 -0.028 0.000 1.048 120 I CB 2.433 40.413 38.000 -0.033 0.000 1.239 120 I HN 0.109 nan 8.210 nan 0.000 0.421 121 C N 4.887 124.067 119.300 -0.200 0.000 2.176 121 C HA 0.547 5.007 4.460 -0.000 0.000 0.329 121 C C 0.321 175.174 174.990 -0.229 0.000 1.113 121 C CA -0.308 58.569 59.018 -0.235 0.000 1.562 121 C CB -1.064 26.435 27.740 -0.401 0.000 2.040 121 C HN 0.755 nan 8.230 nan 0.000 0.460 122 S N 5.641 121.282 115.700 -0.099 0.000 2.513 122 S HA 0.583 5.053 4.470 -0.000 0.000 0.276 122 S C -0.404 174.179 174.600 -0.028 0.000 1.254 122 S CA -0.290 57.852 58.200 -0.095 0.000 1.053 122 S CB 0.711 63.889 63.200 -0.036 0.000 0.958 122 S HN 0.665 nan 8.310 nan 0.000 0.491 123 I N 3.308 123.822 120.570 -0.093 0.000 2.354 123 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 123 I C -0.857 175.276 176.117 0.027 0.000 0.989 123 I CA -0.369 60.976 61.300 0.075 0.000 1.188 123 I CB 0.628 38.669 38.000 0.069 0.000 1.342 123 I HN 0.514 nan 8.210 nan 0.000 0.457 124 Y N 4.566 124.953 120.300 0.143 0.000 2.342 124 Y HA 0.342 4.892 4.550 -0.000 0.000 0.334 124 Y C 0.668 176.605 175.900 0.061 0.000 1.067 124 Y CA -0.577 57.562 58.100 0.064 0.000 1.128 124 Y CB 1.205 39.646 38.460 -0.031 0.000 1.200 124 Y HN 0.500 nan 8.280 nan 0.000 0.464 125 N N 4.069 122.801 118.700 0.053 0.000 2.439 125 N HA 0.189 4.928 4.740 -0.000 0.000 0.249 125 N C -0.036 175.291 175.510 -0.306 0.000 1.003 125 N CA -0.215 52.650 53.050 -0.309 0.000 0.942 125 N CB 0.638 39.001 38.487 -0.207 0.000 1.115 125 N HN 0.784 nan 8.380 nan 0.000 0.505 126 L N 2.087 123.071 121.223 -0.398 0.000 2.610 126 L HA 0.075 4.415 4.340 -0.000 0.000 0.232 126 L C 0.365 177.086 176.870 -0.249 0.000 1.149 126 L CA 0.479 55.116 54.840 -0.337 0.000 0.872 126 L CB -0.366 41.540 42.059 -0.256 0.000 0.992 126 L HN 0.432 nan 8.230 nan 0.000 0.447 127 K N 0.903 121.170 120.400 -0.221 0.000 2.834 127 K HA 0.152 4.472 4.320 -0.000 0.000 0.259 127 K C -0.089 176.446 176.600 -0.108 0.000 1.158 127 K CA -0.298 55.917 56.287 -0.120 0.000 1.068 127 K CB 0.168 32.622 32.500 -0.077 0.000 1.324 127 K HN 0.055 nan 8.250 nan 0.000 0.552 128 T N -0.460 114.042 114.554 -0.086 0.000 2.698 128 T HA 0.251 4.601 4.350 -0.000 0.000 0.295 128 T C 1.040 175.720 174.700 -0.033 0.000 1.007 128 T CA -0.401 61.665 62.100 -0.056 0.000 0.980 128 T CB 0.710 69.552 68.868 -0.043 0.000 1.036 128 T HN 0.527 nan 8.240 nan 0.000 0.526 129 R N -0.072 120.416 120.500 -0.020 0.000 2.357 129 R HA 0.022 4.362 4.340 -0.000 0.000 0.202 129 R C 2.018 178.312 176.300 -0.009 0.000 1.047 129 R CA 0.924 57.017 56.100 -0.011 0.000 1.034 129 R CB -0.072 30.224 30.300 -0.005 0.000 0.875 129 R HN 0.830 nan 8.270 nan 0.000 0.473 130 E N -1.261 118.932 120.200 -0.012 0.000 2.192 130 E HA 0.049 4.399 4.350 -0.000 0.000 0.196 130 E C 1.075 177.672 176.600 -0.006 0.000 0.922 130 E CA 0.827 57.222 56.400 -0.008 0.000 0.924 130 E CB 0.622 30.317 29.700 -0.008 0.000 0.911 130 E HN 0.214 nan 8.360 nan 0.000 0.478 131 G N 0.391 109.186 108.800 -0.009 0.000 3.110 131 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.205 131 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.205 131 G C -0.269 174.632 174.900 0.002 0.000 1.019 131 G CA -0.345 44.758 45.100 0.004 0.000 0.826 131 G HN 0.114 nan 8.290 nan 0.000 0.481 132 N N 1.617 120.312 118.700 -0.008 0.000 2.440 132 N HA 0.310 5.050 4.740 -0.000 0.000 0.265 132 N C 0.429 175.916 175.510 -0.039 0.000 1.239 132 N CA 0.372 53.413 53.050 -0.014 0.000 0.909 132 N CB 1.749 40.230 38.487 -0.010 0.000 1.066 132 N HN 0.161 nan 8.380 nan 0.000 0.474 133 V N 4.320 124.196 119.914 -0.064 0.000 2.555 133 V HA 0.243 4.363 4.120 -0.000 0.000 0.286 133 V C 0.836 176.929 176.094 -0.003 0.000 1.044 133 V CA 0.019 62.261 62.300 -0.097 0.000 1.026 133 V CB 0.326 32.020 31.823 -0.215 0.000 0.981 133 V HN 0.555 nan 8.190 nan 0.000 0.480 134 R N 2.504 123.014 120.500 0.017 0.000 2.836 134 R HA 0.639 4.979 4.340 -0.000 0.000 0.269 134 R C -1.450 174.827 176.300 -0.039 0.000 1.010 134 R CA -1.028 55.084 56.100 0.019 0.000 0.930 134 R CB 2.198 32.487 30.300 -0.018 0.000 1.218 134 R HN 0.445 nan 8.270 nan 0.000 0.473 135 V N 1.809 121.611 119.914 -0.187 0.000 2.572 135 V HA -0.012 4.108 4.120 -0.000 0.000 0.291 135 V C 1.244 177.221 176.094 -0.193 0.000 1.039 135 V CA 0.650 62.695 62.300 -0.425 0.000 1.055 135 V CB 1.376 32.931 31.823 -0.447 0.000 0.969 135 V HN 1.044 nan 8.190 nan 0.000 0.482 136 S N 3.862 119.480 115.700 -0.137 0.000 2.505 136 S HA 0.361 4.831 4.470 -0.000 0.000 0.216 136 S C 0.569 175.140 174.600 -0.049 0.000 1.018 136 S CA -0.317 57.871 58.200 -0.020 0.000 0.911 136 S CB 0.380 63.665 63.200 0.141 0.000 0.818 136 S HN 0.646 nan 8.310 nan 0.000 0.497 137 R N 0.596 121.032 120.500 -0.107 0.000 2.725 137 R HA 0.392 4.732 4.340 -0.000 0.000 0.254 137 R C -2.070 174.136 176.300 -0.157 0.000 1.076 137 R CA -0.147 55.887 56.100 -0.110 0.000 0.940 137 R CB 1.218 31.466 30.300 -0.088 0.000 1.260 137 R HN 0.308 nan 8.270 nan 0.000 0.466 138 E N 3.015 123.130 120.200 -0.141 0.000 2.283 138 E HA 0.482 4.832 4.350 -0.000 0.000 0.267 138 E C -0.518 175.964 176.600 -0.196 0.000 1.045 138 E CA -0.713 55.594 56.400 -0.156 0.000 0.884 138 E CB 1.310 30.945 29.700 -0.108 0.000 1.106 138 E HN 0.334 nan 8.360 nan 0.000 0.408 139 L N 2.040 123.087 121.223 -0.294 0.000 2.417 139 L HA 0.454 4.794 4.340 -0.000 0.000 0.259 139 L C -0.564 176.117 176.870 -0.315 0.000 1.023 139 L CA -0.708 53.848 54.840 -0.475 0.000 0.901 139 L CB 1.303 42.679 42.059 -1.137 0.000 1.227 139 L HN 0.475 nan 8.230 nan 0.000 0.454 140 A N 1.163 123.946 122.820 -0.062 0.000 2.310 140 A HA 0.863 5.183 4.320 -0.000 0.000 0.299 140 A C 0.832 178.539 177.584 0.205 0.000 1.147 140 A CA 0.573 52.643 52.037 0.054 0.000 0.818 140 A CB 1.201 20.223 19.000 0.036 0.000 1.096 140 A HN 0.868 nan 8.150 nan 0.000 0.495 141 G N 0.411 109.337 108.800 0.210 0.000 4.081 141 G HA2 0.034 3.994 3.960 -0.000 0.000 0.192 141 G HA3 0.034 3.994 3.960 -0.000 0.000 0.192 141 G C 0.152 175.084 174.900 0.054 0.000 0.917 141 G CA -0.367 44.827 45.100 0.157 0.000 0.915 141 G HN 0.740 nan 8.290 nan 0.000 0.330 142 H N 1.763 120.948 119.070 0.191 0.000 2.871 142 H HA 0.336 4.892 4.556 -0.000 0.000 0.355 142 H C 0.750 176.098 175.328 0.033 0.000 1.092 142 H CA 1.486 57.587 56.048 0.089 0.000 1.420 142 H CB 1.341 31.157 29.762 0.091 0.000 1.400 142 H HN 0.314 nan 8.280 nan 0.000 0.604 143 T N 0.321 114.958 114.554 0.138 0.000 3.275 143 T HA 0.485 4.835 4.350 -0.000 0.000 0.265 143 T C 0.621 175.327 174.700 0.011 0.000 0.978 143 T CA -0.310 61.824 62.100 0.057 0.000 0.923 143 T CB -0.133 68.752 68.868 0.028 0.000 1.126 143 T HN 0.694 nan 8.240 nan 0.000 0.538 144 G N 0.930 109.723 108.800 -0.012 0.000 2.608 144 G HA2 0.508 4.468 3.960 -0.000 0.000 0.291 144 G HA3 0.508 4.468 3.960 -0.000 0.000 0.291 144 G C -1.182 173.625 174.900 -0.155 0.000 1.425 144 G CA -1.207 43.809 45.100 -0.140 0.000 0.787 144 G HN 0.411 nan 8.290 nan 0.000 0.484 145 Y N -0.420 119.835 120.300 -0.074 0.000 2.497 145 Y HA 0.589 5.139 4.550 -0.000 0.000 0.334 145 Y C 0.375 176.199 175.900 -0.126 0.000 1.199 145 Y CA -1.322 56.723 58.100 -0.091 0.000 1.425 145 Y CB 0.506 38.905 38.460 -0.101 0.000 1.291 145 Y HN 0.367 nan 8.280 nan 0.000 0.562 146 L N 4.028 125.297 121.223 0.077 0.000 2.410 146 L HA 0.118 4.458 4.340 -0.000 0.000 0.273 146 L C 1.122 178.064 176.870 0.120 0.000 1.144 146 L CA 0.880 55.716 54.840 -0.006 0.000 0.863 146 L CB 0.822 42.876 42.059 -0.009 0.000 1.140 146 L HN 1.020 nan 8.230 nan 0.000 0.463 147 S N 2.467 118.212 115.700 0.076 0.000 2.499 147 S HA 0.171 4.641 4.470 -0.000 0.000 0.225 147 S C 0.421 175.047 174.600 0.044 0.000 1.050 147 S CA 0.038 58.312 58.200 0.123 0.000 0.928 147 S CB 0.193 63.490 63.200 0.162 0.000 0.803 147 S HN 0.632 nan 8.310 nan 0.000 0.506 148 C N 0.921 120.223 119.300 0.004 0.000 3.302 148 C HA 0.751 5.211 4.460 -0.000 0.000 0.347 148 C C -1.646 173.317 174.990 -0.045 0.000 1.218 148 C CA -0.481 58.530 59.018 -0.011 0.000 1.234 148 C CB 0.764 28.506 27.740 0.004 0.000 1.551 148 C HN 1.058 nan 8.230 nan 0.000 0.501 149 C N 4.121 123.378 119.300 -0.071 0.000 3.241 149 C HA 0.960 5.420 4.460 -0.000 0.000 0.348 149 C C -1.384 173.520 174.990 -0.143 0.000 1.180 149 C CA -0.623 58.323 59.018 -0.120 0.000 1.273 149 C CB 1.721 29.370 27.740 -0.152 0.000 1.620 149 C HN 1.092 nan 8.230 nan 0.000 0.510 150 R N 0.925 121.324 120.500 -0.169 0.000 2.668 150 R HA 0.592 4.932 4.340 -0.000 0.000 0.272 150 R C -1.625 174.614 176.300 -0.101 0.000 1.019 150 R CA -0.516 55.538 56.100 -0.077 0.000 0.894 150 R CB 1.522 31.811 30.300 -0.018 0.000 1.228 150 R HN 0.817 nan 8.270 nan 0.000 0.460 151 F N 1.569 121.563 119.950 0.073 0.000 2.371 151 F HA 0.300 4.827 4.527 -0.000 0.000 0.329 151 F C 1.878 177.720 175.800 0.070 0.000 1.107 151 F CA -0.266 57.778 58.000 0.074 0.000 1.137 151 F CB 0.813 39.880 39.000 0.111 0.000 1.214 151 F HN 0.310 nan 8.300 nan 0.000 0.536 152 L N 0.256 121.624 121.223 0.242 0.000 2.269 152 L HA 0.141 4.480 4.340 -0.000 0.000 0.200 152 L C 0.274 177.253 176.870 0.182 0.000 1.069 152 L CA 0.513 55.456 54.840 0.173 0.000 0.804 152 L CB -0.027 42.100 42.059 0.114 0.000 0.987 152 L HN 0.678 nan 8.230 nan 0.000 0.468 153 D N -2.997 117.525 120.400 0.204 0.000 2.759 153 D HA 0.045 4.685 4.640 -0.000 0.000 0.321 153 D C -0.328 176.082 176.300 0.184 0.000 1.267 153 D CA -0.442 53.651 54.000 0.155 0.000 0.933 153 D CB 1.121 41.981 40.800 0.100 0.000 1.431 153 D HN -0.281 nan 8.370 nan 0.000 0.504 154 D N -0.326 120.118 120.400 0.073 0.000 2.191 154 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 154 D C 1.138 177.427 176.300 -0.018 0.000 1.003 154 D CA 1.648 55.633 54.000 -0.026 0.000 0.867 154 D CB -0.294 40.490 40.800 -0.028 0.000 0.926 154 D HN 0.399 nan 8.370 nan 0.000 0.450 155 N N -0.699 118.021 118.700 0.033 0.000 2.230 155 N HA 0.071 4.811 4.740 -0.000 0.000 0.202 155 N C -0.748 174.800 175.510 0.063 0.000 1.119 155 N CA 0.053 53.115 53.050 0.020 0.000 0.851 155 N CB 0.518 39.015 38.487 0.016 0.000 0.990 155 N HN 0.074 nan 8.380 nan 0.000 0.497 156 Q N 0.407 120.274 119.800 0.111 0.000 2.305 156 Q HA 0.422 4.762 4.340 -0.000 0.000 0.271 156 Q C -1.428 174.615 176.000 0.071 0.000 1.046 156 Q CA -0.494 55.369 55.803 0.100 0.000 0.798 156 Q CB 2.907 31.702 28.738 0.095 0.000 1.286 156 Q HN 0.161 nan 8.270 nan 0.000 0.435 157 I N 1.259 121.834 120.570 0.009 0.000 2.934 157 I HA 0.565 4.735 4.170 -0.000 0.000 0.306 157 I C -1.380 174.760 176.117 0.038 0.000 1.110 157 I CA -1.164 60.051 61.300 -0.142 0.000 1.019 157 I CB 2.438 40.180 38.000 -0.430 0.000 1.227 157 I HN 0.332 nan 8.210 nan 0.000 0.434 158 V N 3.451 123.327 119.914 -0.062 0.000 2.443 158 V HA 0.454 4.574 4.120 -0.000 0.000 0.293 158 V C -0.197 175.867 176.094 -0.051 0.000 1.021 158 V CA -0.508 61.752 62.300 -0.067 0.000 0.848 158 V CB 1.570 33.166 31.823 -0.379 0.000 0.998 158 V HN 0.817 nan 8.190 nan 0.000 0.424 159 T N 1.142 115.799 114.554 0.171 0.000 2.918 159 T HA 0.817 5.167 4.350 -0.000 0.000 0.286 159 T C -0.110 174.659 174.700 0.115 0.000 1.026 159 T CA -0.579 61.616 62.100 0.159 0.000 1.031 159 T CB 1.913 70.998 68.868 0.361 0.000 1.046 159 T HN 0.793 nan 8.240 nan 0.000 0.479 160 S N 0.752 116.444 115.700 -0.013 0.000 2.536 160 S HA 0.801 5.271 4.470 -0.000 0.000 0.298 160 S C -0.507 173.948 174.600 -0.242 0.000 1.083 160 S CA -0.793 57.365 58.200 -0.069 0.000 0.995 160 S CB 1.742 64.930 63.200 -0.019 0.000 1.058 160 S HN 1.073 nan 8.310 nan 0.000 0.488 161 S N 0.307 115.803 115.700 -0.341 0.000 2.627 161 S HA 0.681 5.151 4.470 -0.000 0.000 0.283 161 S C 0.944 175.256 174.600 -0.480 0.000 1.127 161 S CA -0.212 57.677 58.200 -0.518 0.000 0.863 161 S CB 1.089 63.743 63.200 -0.911 0.000 1.121 161 S HN 1.222 nan 8.310 nan 0.000 0.479 162 G N 0.986 109.237 108.800 -0.916 0.000 2.744 162 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.211 162 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.211 162 G C 0.725 175.319 174.900 -0.510 0.000 1.143 162 G CA 0.832 45.266 45.100 -1.109 0.000 0.788 162 G HN 0.880 nan 8.290 nan 0.000 0.534 163 D N -0.053 120.147 120.400 -0.335 0.000 2.350 163 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 163 D C 1.611 177.875 176.300 -0.060 0.000 0.968 163 D CA 1.547 55.471 54.000 -0.127 0.000 0.894 163 D CB -0.542 40.251 40.800 -0.012 0.000 0.909 163 D HN 0.479 nan 8.370 nan 0.000 0.520 164 T N -5.491 109.018 114.554 -0.075 0.000 5.396 164 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 164 T C 0.307 175.062 174.700 0.093 0.000 2.216 164 T CA 0.911 63.019 62.100 0.013 0.000 3.793 164 T CB -2.998 65.896 68.868 0.044 0.000 0.379 164 T HN 0.712 nan 8.240 nan 0.000 1.014 165 T N -1.399 113.199 114.554 0.074 0.000 2.927 165 T HA 0.813 5.163 4.350 -0.000 0.000 0.286 165 T C 0.309 175.081 174.700 0.121 0.000 1.040 165 T CA -0.321 61.843 62.100 0.106 0.000 1.010 165 T CB 2.128 71.051 68.868 0.091 0.000 1.177 165 T HN 0.613 nan 8.240 nan 0.000 0.546 166 C N 0.420 119.773 119.300 0.089 0.000 2.822 166 C HA 1.050 5.510 4.460 -0.000 0.000 0.341 166 C C 0.070 175.185 174.990 0.210 0.000 1.301 166 C CA -0.276 58.819 59.018 0.129 0.000 1.706 166 C CB 1.245 28.949 27.740 -0.060 0.000 2.178 166 C HN 1.325 nan 8.230 nan 0.000 0.481 167 A N 0.709 123.649 122.820 0.199 0.000 2.589 167 A HA 0.706 5.026 4.320 -0.000 0.000 0.296 167 A C -1.878 175.665 177.584 -0.068 0.000 1.062 167 A CA -0.293 51.710 52.037 -0.057 0.000 0.686 167 A CB 1.076 19.779 19.000 -0.494 0.000 1.282 167 A HN 0.907 nan 8.150 nan 0.000 0.404 168 L N 1.321 122.461 121.223 -0.139 0.000 2.313 168 L HA 0.904 5.244 4.340 -0.000 0.000 0.283 168 L C -1.450 175.279 176.870 -0.234 0.000 1.013 168 L CA -0.611 54.206 54.840 -0.038 0.000 0.816 168 L CB 0.458 42.607 42.059 0.149 0.000 1.236 168 L HN 0.679 nan 8.230 nan 0.000 0.419 169 W N 2.695 123.964 121.300 -0.052 0.000 2.578 169 W HA 0.477 5.137 4.660 -0.000 0.000 0.353 169 W C -0.400 176.088 176.519 -0.051 0.000 1.088 169 W CA -0.384 56.921 57.345 -0.066 0.000 1.235 169 W CB 0.909 30.316 29.460 -0.088 0.000 1.362 169 W HN 0.495 nan 8.180 nan 0.000 0.592 170 D N 1.634 122.150 120.400 0.193 0.000 2.460 170 D HA 0.266 4.906 4.640 -0.000 0.000 0.232 170 D C 0.735 177.098 176.300 0.105 0.000 1.079 170 D CA -0.226 53.838 54.000 0.108 0.000 0.864 170 D CB 0.581 41.414 40.800 0.056 0.000 1.048 170 D HN 0.381 nan 8.370 nan 0.000 0.523 171 I N 2.221 122.831 120.570 0.066 0.000 2.361 171 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 171 I C 2.037 178.151 176.117 -0.005 0.000 1.133 171 I CA 0.692 61.998 61.300 0.011 0.000 1.413 171 I CB 0.006 37.982 38.000 -0.041 0.000 1.073 171 I HN 0.426 nan 8.210 nan 0.000 0.424 172 E N 1.633 121.835 120.200 0.003 0.000 2.017 172 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 172 E C 2.160 178.767 176.600 0.012 0.000 0.997 172 E CA 2.724 59.125 56.400 0.002 0.000 0.804 172 E CB -0.362 29.342 29.700 0.007 0.000 0.757 172 E HN 0.491 nan 8.360 nan 0.000 0.448 173 T N -3.268 111.301 114.554 0.023 0.000 2.951 173 T HA 0.094 4.444 4.350 -0.000 0.000 0.268 173 T C 1.658 176.383 174.700 0.043 0.000 1.073 173 T CA 0.977 63.093 62.100 0.027 0.000 1.134 173 T CB -0.547 68.336 68.868 0.024 0.000 0.884 173 T HN 0.572 nan 8.240 nan 0.000 0.479 174 G N 1.095 109.936 108.800 0.069 0.000 2.147 174 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 174 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 174 G C -0.147 174.887 174.900 0.223 0.000 1.005 174 G CA 0.141 45.307 45.100 0.109 0.000 0.713 174 G HN 0.677 nan 8.290 nan 0.000 0.515 175 Q N -0.631 119.276 119.800 0.178 0.000 2.252 175 Q HA 0.551 4.890 4.340 -0.000 0.000 0.256 175 Q C 0.218 176.221 176.000 0.005 0.000 1.020 175 Q CA -0.580 55.285 55.803 0.104 0.000 0.913 175 Q CB 0.727 29.469 28.738 0.006 0.000 1.286 175 Q HN 0.559 nan 8.270 nan 0.000 0.480 176 Q N 0.253 119.879 119.800 -0.291 0.000 2.296 176 Q HA 0.250 4.590 4.340 -0.000 0.000 0.257 176 Q C 0.528 176.340 176.000 -0.313 0.000 0.942 176 Q CA -0.041 55.431 55.803 -0.551 0.000 0.939 176 Q CB 1.051 29.297 28.738 -0.820 0.000 1.198 176 Q HN 0.568 nan 8.270 nan 0.000 0.429 177 T N 0.704 115.113 114.554 -0.243 0.000 2.732 177 T HA -0.030 4.320 4.350 -0.000 0.000 0.261 177 T C 0.451 175.016 174.700 -0.224 0.000 1.040 177 T CA 1.014 63.014 62.100 -0.166 0.000 1.145 177 T CB 0.253 69.068 68.868 -0.088 0.000 0.866 177 T HN 0.517 nan 8.240 nan 0.000 0.427 178 T N 1.538 115.913 114.554 -0.299 0.000 2.909 178 T HA 0.565 4.915 4.350 -0.000 0.000 0.299 178 T C -0.874 173.444 174.700 -0.636 0.000 1.073 178 T CA -0.719 61.120 62.100 -0.434 0.000 0.999 178 T CB 2.260 70.877 68.868 -0.417 0.000 1.098 178 T HN 0.001 nan 8.240 nan 0.000 0.477 179 T N 1.870 115.985 114.554 -0.731 0.000 2.876 179 T HA 0.609 4.959 4.350 -0.000 0.000 0.289 179 T C -1.060 173.157 174.700 -0.806 0.000 1.014 179 T CA -0.569 61.146 62.100 -0.642 0.000 0.986 179 T CB 0.740 69.377 68.868 -0.386 0.000 1.021 179 T HN 0.446 nan 8.240 nan 0.000 0.458 180 F N 1.777 121.553 119.950 -0.290 0.000 2.371 180 F HA 0.310 4.837 4.527 -0.000 0.000 0.343 180 F C 0.967 176.520 175.800 -0.411 0.000 1.150 180 F CA -0.853 56.835 58.000 -0.520 0.000 1.220 180 F CB 0.429 38.770 39.000 -1.100 0.000 1.475 180 F HN 0.390 nan 8.300 nan 0.000 0.521 181 T N 0.496 115.040 114.554 -0.017 0.000 2.907 181 T HA 0.536 4.886 4.350 -0.000 0.000 0.298 181 T C 0.965 175.838 174.700 0.288 0.000 1.017 181 T CA 0.459 62.614 62.100 0.092 0.000 1.118 181 T CB 1.504 70.399 68.868 0.045 0.000 0.948 181 T HN 0.825 nan 8.240 nan 0.000 0.531 182 G N 1.209 110.180 108.800 0.286 0.000 4.197 182 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.197 182 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.197 182 G C -0.128 174.858 174.900 0.143 0.000 1.033 182 G CA -0.541 44.711 45.100 0.253 0.000 0.876 182 G HN 0.661 nan 8.290 nan 0.000 0.314 183 H N 1.776 121.017 119.070 0.285 0.000 2.871 183 H HA 0.330 4.886 4.556 -0.000 0.000 0.355 183 H C 1.244 176.635 175.328 0.104 0.000 1.092 183 H CA 1.420 57.572 56.048 0.174 0.000 1.420 183 H CB 1.436 31.311 29.762 0.187 0.000 1.400 183 H HN 0.356 nan 8.280 nan 0.000 0.604 184 T N -0.082 114.603 114.554 0.217 0.000 3.134 184 T HA 0.384 4.733 4.350 -0.000 0.000 0.260 184 T C 0.801 175.555 174.700 0.090 0.000 1.027 184 T CA -0.122 62.050 62.100 0.121 0.000 0.913 184 T CB 0.251 69.171 68.868 0.086 0.000 1.046 184 T HN 0.635 nan 8.240 nan 0.000 0.553 185 G N 0.092 108.948 108.800 0.092 0.000 2.690 185 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 185 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 185 G C -1.838 173.063 174.900 0.002 0.000 1.403 185 G CA -0.940 44.184 45.100 0.039 0.000 0.864 185 G HN 0.078 nan 8.290 nan 0.000 0.480 186 D N 0.282 120.673 120.400 -0.015 0.000 2.658 186 D HA 0.165 4.805 4.640 -0.000 0.000 0.230 186 D C 0.818 177.074 176.300 -0.073 0.000 1.118 186 D CA 0.423 54.388 54.000 -0.059 0.000 0.848 186 D CB 1.073 41.891 40.800 0.029 0.000 1.160 186 D HN 0.152 nan 8.370 nan 0.000 0.497 187 V N 3.861 123.711 119.914 -0.107 0.000 2.583 187 V HA 0.090 4.210 4.120 -0.000 0.000 0.287 187 V C 1.132 177.206 176.094 -0.033 0.000 1.051 187 V CA -0.228 62.007 62.300 -0.107 0.000 1.010 187 V CB 1.491 33.289 31.823 -0.042 0.000 0.988 187 V HN 0.529 nan 8.190 nan 0.000 0.478 188 M N 1.782 121.372 119.600 -0.017 0.000 2.879 188 M HA 0.243 4.723 4.480 -0.000 0.000 0.241 188 M C 0.737 177.059 176.300 0.037 0.000 1.523 188 M CA 0.702 56.025 55.300 0.037 0.000 1.195 188 M CB 0.537 33.148 32.600 0.018 0.000 1.277 188 M HN 0.658 nan 8.290 nan 0.000 0.557 189 S N 0.387 116.105 115.700 0.031 0.000 2.627 189 S HA 0.834 5.304 4.470 -0.000 0.000 0.283 189 S C -1.525 173.126 174.600 0.085 0.000 1.127 189 S CA -0.711 57.519 58.200 0.051 0.000 0.863 189 S CB 1.696 64.927 63.200 0.052 0.000 1.121 189 S HN 0.203 nan 8.310 nan 0.000 0.479 190 L N 0.198 121.479 121.223 0.097 0.000 2.409 190 L HA 0.985 5.325 4.340 -0.000 0.000 0.255 190 L C -0.782 176.193 176.870 0.174 0.000 1.027 190 L CA -0.518 54.422 54.840 0.167 0.000 0.834 190 L CB 1.559 43.701 42.059 0.139 0.000 1.426 190 L HN 0.510 nan 8.230 nan 0.000 0.411 191 S N 0.933 116.800 115.700 0.278 0.000 2.572 191 S HA 0.728 5.198 4.470 -0.000 0.000 0.274 191 S C -1.051 173.831 174.600 0.469 0.000 1.150 191 S CA -0.610 57.791 58.200 0.334 0.000 0.944 191 S CB 0.828 64.245 63.200 0.361 0.000 1.071 191 S HN 0.786 nan 8.310 nan 0.000 0.479 192 L N 3.881 125.296 121.223 0.320 0.000 2.349 192 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 192 L C 0.985 177.867 176.870 0.020 0.000 1.115 192 L CA -0.607 54.367 54.840 0.222 0.000 0.820 192 L CB 0.923 43.058 42.059 0.127 0.000 1.135 192 L HN 0.840 nan 8.230 nan 0.000 0.445 193 A N 5.454 128.066 122.820 -0.346 0.000 2.462 193 A HA 0.262 4.582 4.320 -0.000 0.000 0.243 193 A C -1.355 176.045 177.584 -0.306 0.000 1.076 193 A CA -1.045 50.469 52.037 -0.871 0.000 0.773 193 A CB -0.109 18.391 19.000 -0.832 0.000 1.010 193 A HN 0.639 nan 8.150 nan 0.000 0.493 194 P HA -0.227 nan 4.420 nan 0.000 0.216 194 P C 0.807 178.080 177.300 -0.045 0.000 1.154 194 P CA 1.812 64.868 63.100 -0.074 0.000 0.865 194 P CB -0.095 31.575 31.700 -0.049 0.000 0.789 195 D N -1.195 119.167 120.400 -0.064 0.000 2.312 195 D HA -0.138 4.502 4.640 -0.000 0.000 0.211 195 D C 1.023 177.323 176.300 -0.001 0.000 0.964 195 D CA 2.143 56.130 54.000 -0.022 0.000 0.877 195 D CB -0.976 39.813 40.800 -0.017 0.000 0.924 195 D HN 0.329 nan 8.370 nan 0.000 0.515 196 T N -1.986 112.559 114.554 -0.014 0.000 8.834 196 T HA -0.332 4.018 4.350 -0.000 0.000 0.323 196 T C 1.492 176.234 174.700 0.070 0.000 2.005 196 T CA 1.313 63.435 62.100 0.035 0.000 3.227 196 T CB -1.970 66.933 68.868 0.057 0.000 1.982 196 T HN 0.376 nan 8.240 nan 0.000 0.952 197 R N 1.250 121.784 120.500 0.056 0.000 2.159 197 R HA 0.248 4.588 4.340 -0.000 0.000 0.237 197 R C 1.272 177.644 176.300 0.120 0.000 1.131 197 R CA 1.470 57.620 56.100 0.085 0.000 0.982 197 R CB -0.318 30.020 30.300 0.062 0.000 0.868 197 R HN 0.509 nan 8.270 nan 0.000 0.453 198 L N -0.423 120.855 121.223 0.093 0.000 2.298 198 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 198 L C -0.557 176.455 176.870 0.237 0.000 1.010 198 L CA -1.296 53.622 54.840 0.129 0.000 0.812 198 L CB 1.470 43.581 42.059 0.086 0.000 1.331 198 L HN -0.081 nan 8.230 nan 0.000 0.450 199 F N -0.472 119.567 119.950 0.149 0.000 2.719 199 F HA 0.724 5.251 4.527 -0.000 0.000 0.309 199 F C -1.373 174.617 175.800 0.316 0.000 1.138 199 F CA -1.110 57.030 58.000 0.235 0.000 0.943 199 F CB 0.882 39.931 39.000 0.082 0.000 1.304 199 F HN 0.208 nan 8.300 nan 0.000 0.445 200 V N 0.258 120.362 119.914 0.316 0.000 2.919 200 V HA 0.972 5.092 4.120 -0.000 0.000 0.316 200 V C -0.479 175.748 176.094 0.222 0.000 1.077 200 V CA -0.168 62.093 62.300 -0.066 0.000 0.977 200 V CB 1.053 32.504 31.823 -0.620 0.000 1.039 200 V HN 1.428 nan 8.190 nan 0.000 0.441 201 S N 0.810 116.647 115.700 0.228 0.000 2.709 201 S HA 0.995 5.465 4.470 -0.000 0.000 0.302 201 S C -0.161 174.557 174.600 0.197 0.000 1.127 201 S CA -0.264 58.149 58.200 0.355 0.000 0.905 201 S CB 1.690 65.293 63.200 0.672 0.000 1.151 201 S HN 2.020 nan 8.310 nan 0.000 0.510 202 G N -0.673 108.183 108.800 0.094 0.000 2.731 202 G HA2 0.761 4.721 3.960 -0.000 0.000 0.298 202 G HA3 0.761 4.721 3.960 -0.000 0.000 0.298 202 G C -0.893 173.905 174.900 -0.170 0.000 1.424 202 G CA -0.375 44.710 45.100 -0.025 0.000 1.029 202 G HN 1.119 nan 8.290 nan 0.000 0.518 203 A N 0.427 123.081 122.820 -0.275 0.000 2.437 203 A HA 0.642 4.962 4.320 -0.000 0.000 0.288 203 A C 0.883 178.392 177.584 -0.125 0.000 1.201 203 A CA -0.412 51.438 52.037 -0.312 0.000 0.795 203 A CB 0.916 19.520 19.000 -0.659 0.000 1.359 203 A HN 0.988 nan 8.150 nan 0.000 0.435 204 C N 0.430 119.687 119.300 -0.072 0.000 2.539 204 C HA 0.030 4.490 4.460 -0.000 0.000 0.271 204 C C 1.621 176.616 174.990 0.008 0.000 1.412 204 C CA 0.915 59.924 59.018 -0.014 0.000 1.729 204 C CB -1.736 26.013 27.740 0.014 0.000 1.739 204 C HN 0.915 nan 8.230 nan 0.000 0.570 205 D N 0.763 121.170 120.400 0.012 0.000 2.363 205 D HA 0.147 4.787 4.640 -0.000 0.000 0.220 205 D C 1.270 177.608 176.300 0.064 0.000 0.994 205 D CA 0.945 54.978 54.000 0.054 0.000 0.890 205 D CB -0.331 40.531 40.800 0.103 0.000 0.906 205 D HN 0.367 nan 8.370 nan 0.000 0.530 206 A N -0.841 122.008 122.820 0.048 0.000 3.031 206 A HA -0.091 4.229 4.320 -0.000 0.000 0.244 206 A C 0.596 178.247 177.584 0.112 0.000 1.341 206 A CA 0.770 52.854 52.037 0.079 0.000 0.943 206 A CB -2.326 16.738 19.000 0.106 0.000 1.122 206 A HN 0.962 nan 8.150 nan 0.000 0.760 207 S N -1.206 114.555 115.700 0.102 0.000 2.548 207 S HA 0.926 5.396 4.470 -0.000 0.000 0.286 207 S C -0.321 174.384 174.600 0.176 0.000 1.098 207 S CA 0.311 58.590 58.200 0.131 0.000 0.930 207 S CB 1.988 65.265 63.200 0.128 0.000 1.070 207 S HN 2.083 nan 8.310 nan 0.000 0.480 208 A N 2.428 125.331 122.820 0.139 0.000 2.320 208 A HA 0.855 5.175 4.320 -0.000 0.000 0.334 208 A C -0.528 177.117 177.584 0.101 0.000 1.147 208 A CA -0.872 51.248 52.037 0.138 0.000 0.820 208 A CB 1.011 20.030 19.000 0.031 0.000 1.218 208 A HN 0.843 nan 8.150 nan 0.000 0.482 209 K N 0.704 121.081 120.400 -0.038 0.000 2.427 209 K HA 0.460 4.780 4.320 -0.000 0.000 0.252 209 K C -1.567 174.659 176.600 -0.624 0.000 0.931 209 K CA -0.765 55.261 56.287 -0.435 0.000 0.793 209 K CB 2.312 34.250 32.500 -0.936 0.000 1.211 209 K HN 0.494 nan 8.250 nan 0.000 0.426 210 L N 3.454 124.379 121.223 -0.495 0.000 2.281 210 L HA 0.413 4.753 4.340 -0.000 0.000 0.285 210 L C -1.562 174.948 176.870 -0.601 0.000 1.074 210 L CA 0.014 54.617 54.840 -0.394 0.000 0.817 210 L CB -0.021 42.022 42.059 -0.026 0.000 1.168 210 L HN 0.508 nan 8.230 nan 0.000 0.434 211 W N 3.301 124.295 121.300 -0.511 0.000 2.578 211 W HA 0.383 5.043 4.660 -0.000 0.000 0.346 211 W C -0.167 176.204 176.519 -0.246 0.000 1.075 211 W CA -0.583 56.460 57.345 -0.503 0.000 1.233 211 W CB 0.938 29.721 29.460 -1.128 0.000 1.358 211 W HN 0.422 nan 8.180 nan 0.000 0.574 212 D N 1.330 121.884 120.400 0.257 0.000 2.499 212 D HA 0.163 4.803 4.640 -0.000 0.000 0.225 212 D C 1.050 177.574 176.300 0.373 0.000 1.124 212 D CA -0.114 54.029 54.000 0.239 0.000 0.938 212 D CB 0.935 41.845 40.800 0.185 0.000 1.014 212 D HN 0.144 nan 8.370 nan 0.000 0.517 213 V N 4.201 124.335 119.914 0.366 0.000 2.250 213 V HA -0.341 3.779 4.120 -0.000 0.000 0.253 213 V C 2.411 178.751 176.094 0.410 0.000 1.065 213 V CA 1.932 64.518 62.300 0.477 0.000 1.039 213 V CB -0.385 31.645 31.823 0.345 0.000 0.647 213 V HN 0.540 nan 8.190 nan 0.000 0.446 214 R N -0.408 120.241 120.500 0.248 0.000 2.075 214 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 214 R C 2.231 178.608 176.300 0.127 0.000 1.114 214 R CA 1.099 57.295 56.100 0.160 0.000 0.972 214 R CB -0.297 30.071 30.300 0.112 0.000 0.869 214 R HN 0.524 nan 8.270 nan 0.000 0.437 215 E N -0.202 120.083 120.200 0.142 0.000 2.216 215 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 215 E C 1.118 177.773 176.600 0.092 0.000 0.988 215 E CA 0.893 57.352 56.400 0.098 0.000 0.834 215 E CB 0.082 29.837 29.700 0.093 0.000 0.772 215 E HN 0.524 nan 8.360 nan 0.000 0.479 216 G N 1.845 110.758 108.800 0.189 0.000 2.165 216 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.226 216 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.226 216 G C 0.199 175.198 174.900 0.164 0.000 1.035 216 G CA 0.632 45.766 45.100 0.056 0.000 0.744 216 G HN 0.278 nan 8.290 nan 0.000 0.501 217 M N -2.210 117.626 119.600 0.393 0.000 2.721 217 M HA 0.653 5.133 4.480 -0.000 0.000 0.271 217 M C -0.193 176.308 176.300 0.334 0.000 1.259 217 M CA -1.147 54.376 55.300 0.372 0.000 0.835 217 M CB 1.546 34.238 32.600 0.152 0.000 1.689 217 M HN 0.411 nan 8.290 nan 0.000 0.470 218 C N 1.952 121.293 119.300 0.068 0.000 2.373 218 C HA 0.430 4.890 4.460 -0.000 0.000 0.354 218 C C 1.458 176.277 174.990 -0.285 0.000 1.249 218 C CA -0.245 58.507 59.018 -0.443 0.000 1.784 218 C CB -0.118 27.156 27.740 -0.776 0.000 2.408 218 C HN 1.003 nan 8.230 nan 0.000 0.542 219 R N 2.208 122.547 120.500 -0.269 0.000 2.080 219 R HA 0.099 4.439 4.340 -0.000 0.000 0.222 219 R C 0.381 176.538 176.300 -0.238 0.000 1.107 219 R CA 0.853 56.849 56.100 -0.174 0.000 0.980 219 R CB 0.116 30.363 30.300 -0.088 0.000 0.879 219 R HN 0.719 nan 8.270 nan 0.000 0.439 220 Q N -0.683 118.911 119.800 -0.342 0.000 2.379 220 Q HA 0.317 4.657 4.340 -0.000 0.000 0.278 220 Q C -1.562 174.051 176.000 -0.645 0.000 1.068 220 Q CA -0.406 55.102 55.803 -0.490 0.000 0.816 220 Q CB 3.223 31.666 28.738 -0.492 0.000 1.387 220 Q HN -0.100 nan 8.270 nan 0.000 0.413 221 T N 1.675 115.789 114.554 -0.733 0.000 2.824 221 T HA 0.613 4.963 4.350 -0.000 0.000 0.282 221 T C -1.282 173.010 174.700 -0.680 0.000 0.993 221 T CA -0.416 61.349 62.100 -0.559 0.000 0.967 221 T CB 0.427 69.091 68.868 -0.340 0.000 0.960 221 T HN 0.292 nan 8.240 nan 0.000 0.441 222 F N 2.721 122.558 119.950 -0.188 0.000 2.434 222 F HA 0.372 4.899 4.527 -0.000 0.000 0.367 222 F C 1.177 176.840 175.800 -0.228 0.000 1.093 222 F CA -0.969 56.868 58.000 -0.271 0.000 1.085 222 F CB 0.935 39.558 39.000 -0.629 0.000 1.322 222 F HN 0.509 nan 8.300 nan 0.000 0.452 223 T N -1.752 112.843 114.554 0.068 0.000 2.897 223 T HA 0.814 5.164 4.350 -0.000 0.000 0.278 223 T C 0.862 175.700 174.700 0.231 0.000 0.981 223 T CA 0.021 62.197 62.100 0.126 0.000 0.973 223 T CB 1.877 70.792 68.868 0.078 0.000 1.092 223 T HN 0.767 nan 8.240 nan 0.000 0.543 224 G N -0.934 107.992 108.800 0.211 0.000 3.505 224 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.210 224 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.210 224 G C 0.102 175.059 174.900 0.094 0.000 1.047 224 G CA -0.521 44.680 45.100 0.168 0.000 0.884 224 G HN 0.877 nan 8.290 nan 0.000 0.434 225 H N 1.155 120.327 119.070 0.170 0.000 2.679 225 H HA 0.317 4.873 4.556 -0.000 0.000 0.369 225 H C 0.670 176.044 175.328 0.077 0.000 1.178 225 H CA 0.852 56.970 56.048 0.116 0.000 1.419 225 H CB 1.080 30.917 29.762 0.126 0.000 1.458 225 H HN 0.430 nan 8.280 nan 0.000 0.605 226 E N 0.364 120.680 120.200 0.194 0.000 2.498 226 E HA 0.129 4.479 4.350 -0.000 0.000 0.203 226 E C 0.023 176.687 176.600 0.108 0.000 1.013 226 E CA -0.061 56.408 56.400 0.117 0.000 0.927 226 E CB 0.874 30.620 29.700 0.076 0.000 1.012 226 E HN 0.225 nan 8.360 nan 0.000 0.482 227 S N 0.329 116.106 115.700 0.130 0.000 2.615 227 S HA 0.125 4.595 4.470 -0.000 0.000 0.269 227 S C -1.801 172.822 174.600 0.039 0.000 1.161 227 S CA -0.921 57.325 58.200 0.077 0.000 0.817 227 S CB 1.044 64.285 63.200 0.067 0.000 1.131 227 S HN -0.048 nan 8.310 nan 0.000 0.467 228 D N 2.124 122.534 120.400 0.017 0.000 2.662 228 D HA 0.040 4.680 4.640 -0.000 0.000 0.233 228 D C -0.010 176.252 176.300 -0.064 0.000 1.129 228 D CA 0.972 54.965 54.000 -0.011 0.000 0.851 228 D CB -0.176 40.624 40.800 0.001 0.000 1.152 228 D HN 0.433 nan 8.370 nan 0.000 0.507 229 I N 3.263 123.772 120.570 -0.102 0.000 2.379 229 I HA -0.044 4.126 4.170 -0.000 0.000 0.290 229 I C 1.396 177.457 176.117 -0.093 0.000 1.063 229 I CA -0.263 60.936 61.300 -0.169 0.000 1.351 229 I CB 0.461 38.359 38.000 -0.170 0.000 1.410 229 I HN 0.192 nan 8.210 nan 0.000 0.505 230 N N 5.133 123.782 118.700 -0.085 0.000 2.409 230 N HA 0.186 4.926 4.740 -0.000 0.000 0.174 230 N C 0.212 175.710 175.510 -0.020 0.000 1.037 230 N CA 0.287 53.312 53.050 -0.042 0.000 0.898 230 N CB 0.741 39.200 38.487 -0.046 0.000 1.010 230 N HN 0.673 nan 8.380 nan 0.000 0.445 231 A N 0.056 122.862 122.820 -0.023 0.000 2.612 231 A HA 0.750 5.070 4.320 -0.000 0.000 0.293 231 A C -1.566 176.043 177.584 0.041 0.000 1.075 231 A CA -0.491 51.555 52.037 0.015 0.000 0.680 231 A CB 1.577 20.583 19.000 0.010 0.000 1.279 231 A HN 0.033 nan 8.150 nan 0.000 0.411 232 I N -0.253 120.365 120.570 0.079 0.000 2.775 232 I HA 0.580 4.750 4.170 -0.000 0.000 0.295 232 I C -1.632 174.580 176.117 0.159 0.000 1.287 232 I CA -0.345 61.028 61.300 0.122 0.000 1.029 232 I CB 2.092 40.141 38.000 0.081 0.000 1.282 232 I HN 0.966 nan 8.210 nan 0.000 0.426 233 C N 6.240 125.672 119.300 0.220 0.000 2.782 233 C HA 0.552 5.012 4.460 -0.000 0.000 0.328 233 C C -0.982 174.259 174.990 0.420 0.000 1.145 233 C CA -0.601 58.601 59.018 0.307 0.000 1.358 233 C CB 1.090 28.997 27.740 0.278 0.000 1.841 233 C HN 0.624 nan 8.230 nan 0.000 0.477 234 F N 3.519 123.697 119.950 0.381 0.000 2.399 234 F HA 0.441 4.967 4.527 -0.000 0.000 0.342 234 F C 0.222 176.217 175.800 0.325 0.000 1.106 234 F CA 0.104 58.324 58.000 0.367 0.000 1.196 234 F CB 0.663 39.806 39.000 0.238 0.000 1.163 234 F HN 0.626 nan 8.300 nan 0.000 0.547 235 F N 6.243 126.335 119.950 0.237 0.000 2.443 235 F HA 0.261 4.788 4.527 -0.000 0.000 0.353 235 F C -1.437 174.344 175.800 -0.032 0.000 1.101 235 F CA -2.043 55.785 58.000 -0.286 0.000 1.226 235 F CB 0.851 39.612 39.000 -0.397 0.000 1.140 235 F HN 0.352 nan 8.300 nan 0.000 0.557 236 P HA -0.277 nan 4.420 nan 0.000 0.218 236 P C 0.705 177.993 177.300 -0.020 0.000 1.150 236 P CA 1.799 64.765 63.100 -0.223 0.000 0.841 236 P CB -0.078 31.388 31.700 -0.389 0.000 0.784 237 N N -1.605 117.178 118.700 0.139 0.000 2.412 237 N HA 0.045 4.785 4.740 -0.000 0.000 0.184 237 N C 1.239 176.857 175.510 0.179 0.000 1.101 237 N CA 1.024 54.180 53.050 0.176 0.000 0.881 237 N CB -0.921 37.704 38.487 0.230 0.000 0.969 237 N HN 0.170 nan 8.380 nan 0.000 0.459 238 G N 0.111 109.071 108.800 0.266 0.000 2.143 238 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.249 238 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.249 238 G C 0.279 175.401 174.900 0.370 0.000 0.981 238 G CA 0.351 45.601 45.100 0.250 0.000 0.665 238 G HN 0.589 nan 8.290 nan 0.000 0.528 239 N N 0.326 119.209 118.700 0.304 0.000 2.230 239 N HA 0.528 5.268 4.740 -0.000 0.000 0.202 239 N C 0.437 176.051 175.510 0.173 0.000 1.119 239 N CA 0.427 53.606 53.050 0.217 0.000 0.851 239 N CB 0.604 39.157 38.487 0.109 0.000 0.990 239 N HN 0.811 nan 8.380 nan 0.000 0.497 240 A N 0.867 123.826 122.820 0.231 0.000 2.608 240 A HA 0.658 4.978 4.320 -0.000 0.000 0.292 240 A C -1.747 175.952 177.584 0.192 0.000 1.066 240 A CA -0.747 51.332 52.037 0.070 0.000 0.676 240 A CB 0.845 19.749 19.000 -0.161 0.000 1.277 240 A HN 0.185 nan 8.150 nan 0.000 0.413 241 F N -1.652 118.268 119.950 -0.050 0.000 2.715 241 F HA 0.957 5.484 4.527 -0.000 0.000 0.318 241 F C -0.307 175.598 175.800 0.174 0.000 1.141 241 F CA -0.765 57.217 58.000 -0.029 0.000 0.950 241 F CB 1.276 39.971 39.000 -0.508 0.000 1.374 241 F HN 1.269 nan 8.300 nan 0.000 0.477 242 A N 0.766 123.825 122.820 0.398 0.000 2.435 242 A HA 0.822 5.142 4.320 -0.000 0.000 0.304 242 A C -0.806 176.955 177.584 0.295 0.000 1.064 242 A CA -0.254 51.929 52.037 0.244 0.000 0.727 242 A CB 1.374 20.436 19.000 0.102 0.000 1.284 242 A HN 1.327 nan 8.150 nan 0.000 0.415 243 T N -0.960 113.757 114.554 0.272 0.000 2.893 243 T HA 0.783 5.133 4.350 -0.000 0.000 0.291 243 T C -0.025 174.742 174.700 0.111 0.000 1.028 243 T CA -0.107 62.137 62.100 0.239 0.000 0.995 243 T CB 1.775 70.861 68.868 0.364 0.000 1.051 243 T HN 1.562 nan 8.240 nan 0.000 0.470 244 G N 0.315 109.108 108.800 -0.012 0.000 2.461 244 G HA2 0.613 4.573 3.960 -0.000 0.000 0.323 244 G HA3 0.613 4.573 3.960 -0.000 0.000 0.323 244 G C -0.957 173.851 174.900 -0.154 0.000 1.229 244 G CA -0.682 44.374 45.100 -0.073 0.000 0.941 244 G HN 1.002 nan 8.290 nan 0.000 0.477 245 S N 0.279 115.903 115.700 -0.126 0.000 2.607 245 S HA 0.379 4.849 4.470 -0.000 0.000 0.273 245 S C 0.055 174.635 174.600 -0.032 0.000 1.148 245 S CA -0.605 57.515 58.200 -0.132 0.000 0.833 245 S CB 1.885 64.947 63.200 -0.230 0.000 1.130 245 S HN 0.376 nan 8.310 nan 0.000 0.470 246 D N 1.485 121.877 120.400 -0.014 0.000 2.264 246 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 246 D C 1.168 177.499 176.300 0.051 0.000 0.966 246 D CA 1.318 55.326 54.000 0.014 0.000 0.864 246 D CB -0.220 40.590 40.800 0.017 0.000 0.933 246 D HN 0.797 nan 8.370 nan 0.000 0.499 247 D N 0.118 120.570 120.400 0.088 0.000 2.384 247 D HA -0.006 4.634 4.640 -0.000 0.000 0.222 247 D C 1.023 177.384 176.300 0.102 0.000 0.976 247 D CA 1.045 55.107 54.000 0.104 0.000 0.915 247 D CB -0.159 40.728 40.800 0.145 0.000 0.896 247 D HN 0.109 nan 8.370 nan 0.000 0.523 248 A N -1.428 121.457 122.820 0.108 0.000 3.462 248 A HA -0.093 4.227 4.320 -0.000 0.000 0.231 248 A C 0.731 178.416 177.584 0.169 0.000 1.281 248 A CA 0.981 53.104 52.037 0.142 0.000 1.268 248 A CB -2.634 16.447 19.000 0.135 0.000 1.111 248 A HN 0.866 nan 8.150 nan 0.000 0.881 249 T N -2.361 112.275 114.554 0.136 0.000 2.907 249 T HA 0.683 5.033 4.350 -0.000 0.000 0.292 249 T C 0.024 174.803 174.700 0.132 0.000 1.043 249 T CA -0.201 61.954 62.100 0.092 0.000 1.003 249 T CB 2.021 70.885 68.868 -0.006 0.000 1.084 249 T HN 0.994 nan 8.240 nan 0.000 0.483 250 C N 1.604 120.922 119.300 0.031 0.000 2.349 250 C HA 0.861 5.321 4.460 -0.000 0.000 0.361 250 C C 0.305 175.344 174.990 0.081 0.000 1.189 250 C CA -0.893 58.169 59.018 0.072 0.000 2.155 250 C CB 0.536 28.217 27.740 -0.099 0.000 2.336 250 C HN 0.953 nan 8.230 nan 0.000 0.540 251 R N 0.683 121.245 120.500 0.104 0.000 2.548 251 R HA 0.530 4.870 4.340 -0.000 0.000 0.280 251 R C -1.750 174.422 176.300 -0.213 0.000 1.061 251 R CA -0.734 55.259 56.100 -0.179 0.000 0.915 251 R CB 1.612 31.660 30.300 -0.420 0.000 1.210 251 R HN 0.508 nan 8.270 nan 0.000 0.442 252 L N 3.457 124.501 121.223 -0.298 0.000 2.275 252 L HA 0.512 4.852 4.340 -0.000 0.000 0.288 252 L C -1.443 175.034 176.870 -0.655 0.000 1.046 252 L CA 0.082 54.766 54.840 -0.261 0.000 0.805 252 L CB 0.467 42.519 42.059 -0.012 0.000 1.193 252 L HN 0.449 nan 8.230 nan 0.000 0.426 253 F N 3.384 122.938 119.950 -0.660 0.000 2.469 253 F HA 0.407 4.934 4.527 -0.000 0.000 0.332 253 F C 0.230 175.623 175.800 -0.679 0.000 1.103 253 F CA -0.575 56.940 58.000 -0.808 0.000 0.979 253 F CB 1.627 39.732 39.000 -1.492 0.000 1.137 253 F HN 0.425 nan 8.300 nan 0.000 0.463 254 D N 3.684 123.977 120.400 -0.178 0.000 2.217 254 D HA 0.297 4.937 4.640 -0.000 0.000 0.243 254 D C 0.817 177.163 176.300 0.077 0.000 1.054 254 D CA -0.192 53.761 54.000 -0.079 0.000 0.838 254 D CB 1.712 42.471 40.800 -0.068 0.000 1.162 254 D HN 0.493 nan 8.370 nan 0.000 0.472 255 L N 3.205 124.507 121.223 0.133 0.000 2.027 255 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 255 L C 2.457 179.459 176.870 0.220 0.000 1.074 255 L CA 0.808 55.813 54.840 0.276 0.000 0.745 255 L CB -0.196 42.029 42.059 0.276 0.000 0.898 255 L HN 0.315 nan 8.230 nan 0.000 0.433 256 R N 0.152 120.733 120.500 0.135 0.000 2.115 256 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 256 R C 2.272 178.619 176.300 0.078 0.000 1.100 256 R CA 1.121 57.277 56.100 0.094 0.000 0.980 256 R CB -0.318 30.020 30.300 0.064 0.000 0.875 256 R HN 0.307 nan 8.270 nan 0.000 0.445 257 A N 1.086 123.952 122.820 0.076 0.000 2.119 257 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 257 A C 0.552 178.198 177.584 0.103 0.000 1.152 257 A CA 0.842 52.917 52.037 0.063 0.000 0.708 257 A CB -0.021 18.997 19.000 0.031 0.000 0.805 257 A HN 0.380 nan 8.150 nan 0.000 0.460 258 D N -1.330 119.184 120.400 0.191 0.000 2.870 258 D HA -0.172 4.468 4.640 -0.000 0.000 0.228 258 D C 0.151 176.615 176.300 0.274 0.000 1.147 258 D CA 1.549 55.700 54.000 0.250 0.000 0.757 258 D CB -1.442 39.405 40.800 0.079 0.000 1.091 258 D HN 0.887 nan 8.370 nan 0.000 0.429 259 Q N -1.990 118.009 119.800 0.331 0.000 2.738 259 Q HA 0.342 4.682 4.340 -0.000 0.000 0.301 259 Q C -0.911 175.237 176.000 0.245 0.000 0.901 259 Q CA -1.126 54.858 55.803 0.301 0.000 0.756 259 Q CB 0.655 29.470 28.738 0.128 0.000 1.463 259 Q HN 0.136 nan 8.270 nan 0.000 0.432 260 E N 0.570 120.846 120.200 0.126 0.000 2.360 260 E HA 0.135 4.485 4.350 -0.000 0.000 0.269 260 E C -0.295 176.144 176.600 -0.268 0.000 1.022 260 E CA 0.020 56.232 56.400 -0.313 0.000 0.887 260 E CB 0.635 30.111 29.700 -0.373 0.000 0.990 260 E HN 0.628 nan 8.360 nan 0.000 0.426 261 L N 3.460 124.464 121.223 -0.365 0.000 2.537 261 L HA 0.265 4.605 4.340 -0.000 0.000 0.224 261 L C 0.320 177.006 176.870 -0.306 0.000 1.065 261 L CA 0.070 54.751 54.840 -0.265 0.000 0.860 261 L CB 0.482 42.404 42.059 -0.227 0.000 1.086 261 L HN 0.590 nan 8.230 nan 0.000 0.482 262 M N -1.034 118.311 119.600 -0.425 0.000 2.471 262 M HA 0.372 4.852 4.480 -0.000 0.000 0.284 262 M C -1.583 174.315 176.300 -0.670 0.000 1.203 262 M CA 0.008 54.989 55.300 -0.531 0.000 0.915 262 M CB 2.402 34.671 32.600 -0.553 0.000 1.734 262 M HN -0.296 nan 8.290 nan 0.000 0.485 263 T N 3.403 117.522 114.554 -0.725 0.000 2.937 263 T HA 0.606 4.956 4.350 -0.000 0.000 0.297 263 T C -1.791 172.478 174.700 -0.719 0.000 0.991 263 T CA -0.247 61.483 62.100 -0.616 0.000 0.990 263 T CB 0.471 69.110 68.868 -0.382 0.000 0.991 263 T HN 0.424 nan 8.240 nan 0.000 0.440 264 Y N 2.120 122.124 120.300 -0.494 0.000 2.335 264 Y HA 0.561 5.111 4.550 -0.000 0.000 0.339 264 Y C 0.669 176.145 175.900 -0.707 0.000 0.987 264 Y CA -0.775 56.800 58.100 -0.875 0.000 1.140 264 Y CB 1.252 38.805 38.460 -1.512 0.000 1.173 264 Y HN 0.672 nan 8.280 nan 0.000 0.486 265 S N 1.233 116.758 115.700 -0.293 0.000 2.388 265 S HA 0.134 4.604 4.470 -0.000 0.000 0.279 265 S C -1.587 173.175 174.600 0.270 0.000 0.987 265 S CA -0.875 57.368 58.200 0.071 0.000 0.993 265 S CB -0.462 62.750 63.200 0.021 0.000 1.207 265 S HN 0.877 nan 8.310 nan 0.000 0.425 266 H N 1.673 120.938 119.070 0.325 0.000 2.562 266 H HA 0.212 4.768 4.556 -0.000 0.000 0.352 266 H C 0.372 175.768 175.328 0.113 0.000 1.125 266 H CA -0.438 55.730 56.048 0.201 0.000 1.379 266 H CB 0.904 30.777 29.762 0.185 0.000 1.464 266 H HN 0.644 nan 8.280 nan 0.000 0.563 267 D N 2.613 122.982 120.400 -0.052 0.000 2.123 267 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 267 D C 1.323 177.534 176.300 -0.148 0.000 0.992 267 D CA 1.306 55.244 54.000 -0.104 0.000 0.833 267 D CB -0.093 40.632 40.800 -0.124 0.000 0.954 267 D HN 0.588 nan 8.370 nan 0.000 0.455 268 N N -0.065 118.437 118.700 -0.329 0.000 2.443 268 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 268 N C 0.224 175.683 175.510 -0.084 0.000 1.037 268 N CA 0.372 53.293 53.050 -0.215 0.000 0.896 268 N CB -0.041 38.280 38.487 -0.277 0.000 0.959 268 N HN 0.296 nan 8.380 nan 0.000 0.442 269 I N 1.705 122.270 120.570 -0.009 0.000 2.291 269 I HA 0.112 4.282 4.170 -0.000 0.000 0.292 269 I C 0.963 177.132 176.117 0.087 0.000 1.064 269 I CA -0.145 61.188 61.300 0.054 0.000 1.269 269 I CB 0.511 38.598 38.000 0.144 0.000 1.418 269 I HN 0.107 nan 8.210 nan 0.000 0.485 270 I N 3.258 123.863 120.570 0.060 0.000 4.288 270 I HA 0.188 4.358 4.170 -0.000 0.000 0.331 270 I C 0.990 177.149 176.117 0.070 0.000 1.322 270 I CA -0.370 60.964 61.300 0.055 0.000 1.149 270 I CB 0.137 38.148 38.000 0.017 0.000 1.112 270 I HN 0.537 nan 8.210 nan 0.000 0.403 271 C N 1.258 120.615 119.300 0.095 0.000 2.365 271 C HA 0.875 5.335 4.460 -0.000 0.000 0.374 271 C C 1.147 176.213 174.990 0.128 0.000 1.318 271 C CA -0.118 58.953 59.018 0.090 0.000 2.239 271 C CB 0.246 28.026 27.740 0.066 0.000 2.144 271 C HN 0.388 nan 8.230 nan 0.000 0.581 272 G N -0.041 108.793 108.800 0.056 0.000 2.451 272 G HA2 0.593 4.553 3.960 -0.000 0.000 0.303 272 G HA3 0.593 4.553 3.960 -0.000 0.000 0.303 272 G C -1.033 173.775 174.900 -0.154 0.000 1.166 272 G CA -0.550 44.541 45.100 -0.015 0.000 0.884 272 G HN 0.695 nan 8.290 nan 0.000 0.514 273 I N 0.219 120.636 120.570 -0.255 0.000 2.365 273 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 273 I C 1.558 177.533 176.117 -0.236 0.000 1.004 273 I CA -0.184 60.847 61.300 -0.449 0.000 1.311 273 I CB 1.997 39.750 38.000 -0.411 0.000 1.401 273 I HN 0.602 nan 8.210 nan 0.000 0.491 274 T N -0.093 114.337 114.554 -0.207 0.000 3.044 274 T HA 0.370 4.720 4.350 -0.000 0.000 0.260 274 T C 0.174 174.841 174.700 -0.054 0.000 1.019 274 T CA 0.304 62.342 62.100 -0.103 0.000 0.921 274 T CB -0.139 68.672 68.868 -0.094 0.000 1.053 274 T HN 0.629 nan 8.240 nan 0.000 0.533 275 S N 0.172 115.830 115.700 -0.069 0.000 2.608 275 S HA 0.589 5.059 4.470 -0.000 0.000 0.285 275 S C -1.314 173.274 174.600 -0.021 0.000 1.108 275 S CA -0.493 57.702 58.200 -0.010 0.000 0.858 275 S CB 1.347 64.563 63.200 0.027 0.000 1.077 275 S HN 1.208 nan 8.310 nan 0.000 0.450 276 V N -1.852 118.068 119.914 0.010 0.000 2.891 276 V HA 1.000 5.120 4.120 -0.000 0.000 0.304 276 V C -0.592 175.504 176.094 0.003 0.000 1.171 276 V CA -0.184 62.101 62.300 -0.024 0.000 0.943 276 V CB 1.149 32.935 31.823 -0.062 0.000 1.037 276 V HN 1.544 nan 8.190 nan 0.000 0.427 277 S N 3.147 118.816 115.700 -0.053 0.000 2.535 277 S HA 0.825 5.295 4.470 -0.000 0.000 0.272 277 S C -1.396 173.152 174.600 -0.086 0.000 1.149 277 S CA -0.399 57.807 58.200 0.010 0.000 0.888 277 S CB 1.357 64.626 63.200 0.115 0.000 1.110 277 S HN 0.739 nan 8.310 nan 0.000 0.463 278 F N 2.710 122.700 119.950 0.065 0.000 2.370 278 F HA 0.508 5.035 4.527 -0.000 0.000 0.324 278 F C 1.433 177.224 175.800 -0.015 0.000 1.116 278 F CA -0.093 57.917 58.000 0.017 0.000 1.123 278 F CB 1.448 40.426 39.000 -0.038 0.000 1.238 278 F HN 0.680 nan 8.300 nan 0.000 0.536 279 S N 0.858 116.681 115.700 0.205 0.000 2.641 279 S HA 0.204 4.674 4.470 -0.000 0.000 0.261 279 S C 1.196 175.805 174.600 0.016 0.000 1.257 279 S CA -0.747 57.502 58.200 0.081 0.000 0.983 279 S CB 0.808 64.046 63.200 0.062 0.000 0.990 279 S HN 0.733 nan 8.310 nan 0.000 0.572 280 K N 0.433 120.820 120.400 -0.022 0.000 2.103 280 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 280 K C 2.302 178.840 176.600 -0.103 0.000 1.048 280 K CA 1.700 57.952 56.287 -0.058 0.000 0.930 280 K CB -0.489 31.981 32.500 -0.050 0.000 0.716 280 K HN 0.766 nan 8.250 nan 0.000 0.444 281 S N -1.751 113.900 115.700 -0.082 0.000 2.446 281 S HA 0.089 4.559 4.470 -0.000 0.000 0.225 281 S C 1.419 175.887 174.600 -0.220 0.000 1.016 281 S CA 0.785 58.928 58.200 -0.096 0.000 0.943 281 S CB 0.488 63.679 63.200 -0.014 0.000 0.786 281 S HN 0.511 nan 8.310 nan 0.000 0.508 282 G N 1.336 110.011 108.800 -0.210 0.000 2.179 282 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 282 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 282 G C 0.862 175.900 174.900 0.230 0.000 0.990 282 G CA 0.414 45.287 45.100 -0.378 0.000 0.646 282 G HN 0.528 nan 8.290 nan 0.000 0.517 283 R N 0.459 121.075 120.500 0.194 0.000 2.081 283 R HA 0.188 4.528 4.340 -0.000 0.000 0.235 283 R C 1.297 177.753 176.300 0.259 0.000 1.131 283 R CA 1.374 57.614 56.100 0.234 0.000 0.960 283 R CB -0.410 29.975 30.300 0.141 0.000 0.856 283 R HN 0.468 nan 8.270 nan 0.000 0.436 284 L N 1.265 122.617 121.223 0.215 0.000 2.325 284 L HA 0.385 4.725 4.340 -0.000 0.000 0.279 284 L C -0.662 176.285 176.870 0.129 0.000 1.054 284 L CA -1.101 53.829 54.840 0.149 0.000 0.804 284 L CB 1.394 43.499 42.059 0.076 0.000 1.200 284 L HN 0.050 nan 8.230 nan 0.000 0.436 285 L N 3.921 125.138 121.223 -0.009 0.000 2.319 285 L HA 0.496 4.835 4.340 -0.000 0.000 0.281 285 L C -0.924 175.895 176.870 -0.086 0.000 1.005 285 L CA -0.142 54.533 54.840 -0.274 0.000 0.828 285 L CB 1.369 43.110 42.059 -0.530 0.000 1.227 285 L HN 0.373 nan 8.230 nan 0.000 0.415 286 L N 5.371 126.533 121.223 -0.101 0.000 2.295 286 L HA 0.851 5.191 4.340 -0.000 0.000 0.285 286 L C -0.070 176.816 176.870 0.025 0.000 1.035 286 L CA -0.026 54.806 54.840 -0.013 0.000 0.806 286 L CB 1.671 43.718 42.059 -0.019 0.000 1.214 286 L HN 0.725 nan 8.230 nan 0.000 0.426 287 A N 2.111 125.015 122.820 0.141 0.000 2.359 287 A HA 0.803 5.123 4.320 -0.000 0.000 0.303 287 A C -0.085 177.627 177.584 0.213 0.000 1.066 287 A CA -0.365 51.768 52.037 0.159 0.000 0.730 287 A CB 1.227 20.406 19.000 0.297 0.000 1.211 287 A HN 0.701 nan 8.150 nan 0.000 0.439 288 G N 0.698 109.523 108.800 0.043 0.000 2.356 288 G HA2 0.554 4.514 3.960 -0.000 0.000 0.298 288 G HA3 0.554 4.514 3.960 -0.000 0.000 0.298 288 G C -1.086 173.776 174.900 -0.064 0.000 1.145 288 G CA -0.113 45.038 45.100 0.085 0.000 0.850 288 G HN 0.498 nan 8.290 nan 0.000 0.487 289 Y N -0.011 120.293 120.300 0.007 0.000 2.536 289 Y HA 0.272 4.822 4.550 -0.000 0.000 0.347 289 Y C 0.941 176.828 175.900 -0.022 0.000 1.000 289 Y CA -1.145 56.956 58.100 0.002 0.000 1.051 289 Y CB 2.359 40.829 38.460 0.016 0.000 1.259 289 Y HN 0.607 nan 8.280 nan 0.000 0.468 290 D N 0.472 120.923 120.400 0.084 0.000 2.350 290 D HA -0.141 4.499 4.640 -0.000 0.000 0.216 290 D C 0.884 177.197 176.300 0.022 0.000 0.968 290 D CA 1.103 55.109 54.000 0.009 0.000 0.894 290 D CB -0.044 40.731 40.800 -0.043 0.000 0.909 290 D HN 0.640 nan 8.370 nan 0.000 0.520 291 D N -0.932 119.465 120.400 -0.005 0.000 2.324 291 D HA -0.100 4.540 4.640 -0.000 0.000 0.235 291 D C 0.653 176.785 176.300 -0.281 0.000 1.095 291 D CA -0.108 53.724 54.000 -0.280 0.000 0.871 291 D CB -1.141 39.552 40.800 -0.179 0.000 0.906 291 D HN 0.483 nan 8.370 nan 0.000 0.522 292 F N -2.689 117.284 119.950 0.040 0.000 2.517 292 F HA -0.283 4.244 4.527 -0.000 0.000 0.434 292 F C 0.273 176.131 175.800 0.097 0.000 0.564 292 F CA 0.035 58.076 58.000 0.068 0.000 1.414 292 F CB -1.465 37.591 39.000 0.093 0.000 2.009 292 F HN 0.067 nan 8.300 nan 0.000 0.274 293 N N 0.718 119.539 118.700 0.201 0.000 2.466 293 N HA 0.494 5.234 4.740 -0.000 0.000 0.294 293 N C -0.757 174.812 175.510 0.099 0.000 1.129 293 N CA -0.175 52.925 53.050 0.085 0.000 0.931 293 N CB 2.071 40.520 38.487 -0.065 0.000 1.193 293 N HN 0.233 nan 8.380 nan 0.000 0.500 294 C N 1.634 120.925 119.300 -0.016 0.000 2.322 294 C HA 0.507 4.967 4.460 -0.000 0.000 0.324 294 C C -0.264 174.633 174.990 -0.156 0.000 1.284 294 C CA -0.787 58.225 59.018 -0.009 0.000 1.606 294 C CB -1.365 26.312 27.740 -0.106 0.000 2.251 294 C HN 0.663 nan 8.230 nan 0.000 0.502 295 N N 2.996 121.625 118.700 -0.118 0.000 2.443 295 N HA 0.577 5.317 4.740 -0.000 0.000 0.295 295 N C -1.074 174.221 175.510 -0.358 0.000 1.076 295 N CA -0.551 52.273 53.050 -0.376 0.000 0.919 295 N CB 1.808 39.912 38.487 -0.639 0.000 1.176 295 N HN 0.583 nan 8.380 nan 0.000 0.487 296 V N 2.268 121.918 119.914 -0.439 0.000 2.350 296 V HA 0.311 4.431 4.120 -0.000 0.000 0.276 296 V C -0.748 175.126 176.094 -0.367 0.000 1.028 296 V CA -0.675 61.451 62.300 -0.290 0.000 0.860 296 V CB -0.091 31.615 31.823 -0.194 0.000 0.990 296 V HN 0.614 nan 8.190 nan 0.000 0.453 297 W N 2.033 123.265 121.300 -0.115 0.000 2.469 297 W HA 0.408 5.068 4.660 -0.000 0.000 0.320 297 W C 0.385 176.869 176.519 -0.057 0.000 1.086 297 W CA -0.602 56.681 57.345 -0.104 0.000 1.211 297 W CB 0.809 30.115 29.460 -0.257 0.000 1.298 297 W HN 0.455 nan 8.180 nan 0.000 0.525 298 D N 2.388 122.946 120.400 0.264 0.000 2.349 298 D HA 0.106 4.746 4.640 -0.000 0.000 0.266 298 D C 1.132 177.623 176.300 0.320 0.000 1.293 298 D CA 0.363 54.497 54.000 0.224 0.000 0.926 298 D CB 1.365 42.270 40.800 0.176 0.000 1.090 298 D HN 0.509 nan 8.370 nan 0.000 0.502 299 A N 4.557 127.549 122.820 0.287 0.000 1.908 299 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 299 A C 2.291 180.113 177.584 0.397 0.000 1.181 299 A CA 1.001 53.264 52.037 0.377 0.000 0.627 299 A CB -0.332 18.955 19.000 0.478 0.000 0.818 299 A HN 0.703 nan 8.150 nan 0.000 0.445 300 L N -1.565 119.812 121.223 0.257 0.000 2.131 300 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 300 L C 2.287 179.222 176.870 0.108 0.000 1.087 300 L CA 1.312 56.242 54.840 0.151 0.000 0.767 300 L CB -0.146 41.982 42.059 0.115 0.000 0.917 300 L HN 0.311 nan 8.230 nan 0.000 0.441 301 K N -0.604 119.878 120.400 0.135 0.000 2.354 301 K HA 0.291 4.611 4.320 -0.000 0.000 0.194 301 K C 1.007 177.668 176.600 0.102 0.000 1.045 301 K CA 0.587 56.928 56.287 0.090 0.000 1.026 301 K CB 0.692 33.241 32.500 0.082 0.000 0.866 301 K HN 0.153 nan 8.250 nan 0.000 0.530 302 A N 1.998 124.946 122.820 0.213 0.000 2.887 302 A HA -0.160 4.160 4.320 -0.000 0.000 0.257 302 A C -0.522 177.262 177.584 0.333 0.000 1.372 302 A CA 1.030 53.216 52.037 0.249 0.000 0.879 302 A CB -1.959 16.979 19.000 -0.103 0.000 1.082 302 A HN 0.328 nan 8.150 nan 0.000 0.703 303 D N -0.759 119.814 120.400 0.289 0.000 2.283 303 D HA 0.409 5.049 4.640 -0.000 0.000 0.248 303 D C 0.625 177.070 176.300 0.242 0.000 1.072 303 D CA -0.274 53.854 54.000 0.214 0.000 0.929 303 D CB 0.687 41.540 40.800 0.088 0.000 1.182 303 D HN 0.527 nan 8.370 nan 0.000 0.433 304 R N 0.760 121.248 120.500 -0.020 0.000 2.220 304 R HA 0.374 4.714 4.340 -0.000 0.000 0.340 304 R C 0.408 176.557 176.300 -0.252 0.000 1.076 304 R CA -0.293 55.571 56.100 -0.393 0.000 0.920 304 R CB 0.428 30.303 30.300 -0.709 0.000 1.062 304 R HN 0.434 nan 8.270 nan 0.000 0.469 305 A N 3.499 126.200 122.820 -0.198 0.000 2.067 305 A HA 0.271 4.591 4.320 -0.000 0.000 0.217 305 A C 0.869 178.358 177.584 -0.159 0.000 1.156 305 A CA 1.062 53.023 52.037 -0.127 0.000 0.683 305 A CB 0.045 19.007 19.000 -0.064 0.000 0.808 305 A HN 0.853 nan 8.150 nan 0.000 0.455 306 G N -2.856 105.800 108.800 -0.240 0.000 2.316 306 G HA2 0.447 4.407 3.960 -0.000 0.000 0.296 306 G HA3 0.447 4.407 3.960 -0.000 0.000 0.296 306 G C -1.741 172.990 174.900 -0.281 0.000 1.399 306 G CA -0.036 44.934 45.100 -0.216 0.000 0.833 306 G HN 0.540 nan 8.290 nan 0.000 0.565 307 V N 0.496 120.266 119.914 -0.240 0.000 2.588 307 V HA 0.543 4.663 4.120 -0.000 0.000 0.304 307 V C -0.044 175.869 176.094 -0.301 0.000 1.042 307 V CA -0.694 61.444 62.300 -0.271 0.000 0.877 307 V CB 1.705 33.397 31.823 -0.218 0.000 0.996 307 V HN 0.674 nan 8.190 nan 0.000 0.425 308 L N 4.308 125.266 121.223 -0.443 0.000 2.270 308 L HA 0.740 5.080 4.340 -0.000 0.000 0.286 308 L C 0.321 176.881 176.870 -0.518 0.000 1.059 308 L CA -0.245 54.084 54.840 -0.850 0.000 0.839 308 L CB 0.952 42.183 42.059 -1.379 0.000 1.221 308 L HN 0.751 nan 8.230 nan 0.000 0.431 309 A N 2.521 125.233 122.820 -0.181 0.000 2.323 309 A HA 0.757 5.077 4.320 -0.000 0.000 0.305 309 A C 0.562 178.330 177.584 0.306 0.000 1.275 309 A CA -0.171 51.914 52.037 0.080 0.000 0.804 309 A CB 1.028 20.050 19.000 0.038 0.000 1.152 309 A HN 0.821 nan 8.150 nan 0.000 0.487 310 G N 1.658 110.653 108.800 0.326 0.000 4.990 310 G HA2 0.235 4.195 3.960 -0.000 0.000 0.221 310 G HA3 0.235 4.195 3.960 -0.000 0.000 0.221 310 G C -0.550 174.337 174.900 -0.023 0.000 0.986 310 G CA -0.405 44.793 45.100 0.163 0.000 1.002 310 G HN 0.667 nan 8.290 nan 0.000 0.531 311 H N 0.395 119.589 119.070 0.206 0.000 2.492 311 H HA 0.337 4.893 4.556 -0.000 0.000 0.345 311 H C -0.242 175.092 175.328 0.010 0.000 1.136 311 H CA -0.521 55.599 56.048 0.121 0.000 1.202 311 H CB 2.453 32.306 29.762 0.153 0.000 1.524 311 H HN -0.010 nan 8.280 nan 0.000 0.506 312 D N 0.654 121.089 120.400 0.059 0.000 2.349 312 D HA -0.010 4.630 4.640 -0.000 0.000 0.224 312 D C 0.266 176.129 176.300 -0.727 0.000 1.029 312 D CA 0.830 54.730 54.000 -0.168 0.000 0.879 312 D CB 0.596 41.379 40.800 -0.029 0.000 0.906 312 D HN 0.355 nan 8.370 nan 0.000 0.528 313 N N -0.318 117.963 118.700 -0.697 0.000 2.934 313 N HA 0.114 4.854 4.740 -0.000 0.000 0.253 313 N C -1.057 174.218 175.510 -0.391 0.000 1.466 313 N CA -0.688 51.803 53.050 -0.931 0.000 0.858 313 N CB 1.684 40.035 38.487 -0.227 0.000 1.459 313 N HN -0.223 nan 8.380 nan 0.000 0.532 314 R N 0.861 121.258 120.500 -0.171 0.000 2.474 314 R HA -0.027 4.313 4.340 -0.000 0.000 0.290 314 R C -0.637 175.523 176.300 -0.233 0.000 0.918 314 R CA 0.231 56.217 56.100 -0.190 0.000 1.130 314 R CB -0.110 29.687 30.300 -0.839 0.000 0.881 314 R HN 0.248 nan 8.270 nan 0.000 0.416 315 V N 5.725 125.592 119.914 -0.078 0.000 2.421 315 V HA -0.044 4.076 4.120 -0.000 0.000 0.271 315 V C 1.410 177.426 176.094 -0.130 0.000 1.031 315 V CA 0.797 63.040 62.300 -0.096 0.000 1.032 315 V CB 0.937 32.786 31.823 0.044 0.000 1.009 315 V HN 0.965 nan 8.190 nan 0.000 0.477 316 S N 2.498 118.121 115.700 -0.127 0.000 2.517 316 S HA 0.152 4.622 4.470 -0.000 0.000 0.214 316 S C 0.505 175.130 174.600 0.041 0.000 0.991 316 S CA 0.179 58.346 58.200 -0.055 0.000 0.906 316 S CB -0.193 63.072 63.200 0.107 0.000 0.789 316 S HN 1.032 nan 8.310 nan 0.000 0.513 317 C N -0.017 119.309 119.300 0.042 0.000 3.249 317 C HA 0.801 5.261 4.460 -0.000 0.000 0.358 317 C C -1.714 173.339 174.990 0.105 0.000 1.187 317 C CA -1.445 57.625 59.018 0.085 0.000 1.170 317 C CB 0.474 28.283 27.740 0.115 0.000 1.478 317 C HN 0.663 nan 8.230 nan 0.000 0.508 318 L N -0.308 120.997 121.223 0.137 0.000 2.671 318 L HA 1.120 5.460 4.340 -0.000 0.000 0.259 318 L C -0.374 176.641 176.870 0.241 0.000 1.021 318 L CA -0.360 54.588 54.840 0.180 0.000 0.871 318 L CB 1.115 43.261 42.059 0.144 0.000 1.472 318 L HN 1.924 nan 8.230 nan 0.000 0.410 319 G N -0.048 108.952 108.800 0.334 0.000 2.768 319 G HA2 0.598 4.558 3.960 -0.000 0.000 0.297 319 G HA3 0.598 4.558 3.960 -0.000 0.000 0.297 319 G C -1.859 173.328 174.900 0.479 0.000 1.430 319 G CA -0.620 44.750 45.100 0.450 0.000 1.030 319 G HN 0.614 nan 8.290 nan 0.000 0.553 320 V N 2.055 122.109 119.914 0.233 0.000 2.439 320 V HA 0.489 4.609 4.120 -0.000 0.000 0.282 320 V C 1.084 176.994 176.094 -0.307 0.000 1.039 320 V CA -0.457 61.837 62.300 -0.009 0.000 0.913 320 V CB 1.248 33.081 31.823 0.017 0.000 0.983 320 V HN 1.038 nan 8.190 nan 0.000 0.460 321 T N 0.699 114.765 114.554 -0.813 0.000 2.939 321 T HA -0.024 4.326 4.350 -0.000 0.000 0.319 321 T C 0.819 175.293 174.700 -0.376 0.000 1.082 321 T CA -0.280 61.261 62.100 -0.932 0.000 1.133 321 T CB 0.361 68.635 68.868 -0.991 0.000 1.019 321 T HN 0.655 nan 8.240 nan 0.000 0.548 322 D N 1.227 121.478 120.400 -0.248 0.000 2.190 322 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 322 D C 1.531 177.761 176.300 -0.117 0.000 0.992 322 D CA 1.591 55.518 54.000 -0.123 0.000 0.854 322 D CB -0.187 40.568 40.800 -0.076 0.000 0.936 322 D HN 0.892 nan 8.370 nan 0.000 0.462 323 D N -1.329 118.982 120.400 -0.147 0.000 2.336 323 D HA 0.142 4.782 4.640 -0.000 0.000 0.228 323 D C 1.420 177.651 176.300 -0.115 0.000 1.120 323 D CA 0.490 54.426 54.000 -0.106 0.000 0.839 323 D CB -0.442 40.312 40.800 -0.077 0.000 0.932 323 D HN 0.156 nan 8.370 nan 0.000 0.509 324 G N 0.745 109.459 108.800 -0.144 0.000 2.200 324 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.268 324 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.268 324 G C 1.112 175.950 174.900 -0.103 0.000 0.986 324 G CA 0.850 45.883 45.100 -0.112 0.000 0.677 324 G HN 0.321 nan 8.290 nan 0.000 0.532 325 M N -0.360 119.159 119.600 -0.134 0.000 2.175 325 M HA 0.303 4.783 4.480 -0.000 0.000 0.264 325 M C 1.417 177.675 176.300 -0.071 0.000 1.063 325 M CA 1.813 57.056 55.300 -0.095 0.000 1.119 325 M CB -0.718 31.824 32.600 -0.097 0.000 1.377 325 M HN 0.911 nan 8.290 nan 0.000 0.415 326 A N -0.651 122.098 122.820 -0.119 0.000 2.587 326 A HA 0.659 4.979 4.320 -0.000 0.000 0.293 326 A C -1.098 176.501 177.584 0.025 0.000 1.087 326 A CA -0.670 51.364 52.037 -0.004 0.000 0.692 326 A CB 1.680 20.725 19.000 0.076 0.000 1.291 326 A HN -0.046 nan 8.150 nan 0.000 0.407 327 V N 0.733 120.772 119.914 0.209 0.000 2.513 327 V HA 0.722 4.842 4.120 -0.000 0.000 0.299 327 V C 0.458 176.862 176.094 0.517 0.000 1.035 327 V CA -0.045 62.435 62.300 0.301 0.000 0.889 327 V CB 1.603 33.546 31.823 0.200 0.000 0.988 327 V HN 1.402 nan 8.190 nan 0.000 0.440 328 A N 3.134 126.324 122.820 0.617 0.000 2.324 328 A HA 0.866 5.186 4.320 -0.000 0.000 0.330 328 A C 0.042 177.857 177.584 0.386 0.000 1.165 328 A CA -0.348 51.981 52.037 0.487 0.000 0.813 328 A CB 1.277 20.451 19.000 0.289 0.000 1.197 328 A HN 0.957 nan 8.150 nan 0.000 0.484 329 T N -0.409 114.399 114.554 0.423 0.000 2.861 329 T HA 0.730 5.080 4.350 -0.000 0.000 0.287 329 T C -0.045 174.812 174.700 0.262 0.000 1.003 329 T CA -0.058 62.260 62.100 0.363 0.000 0.977 329 T CB 1.594 70.787 68.868 0.543 0.000 0.996 329 T HN 1.300 nan 8.240 nan 0.000 0.448 330 G N 0.613 109.470 108.800 0.093 0.000 2.448 330 G HA2 0.629 4.589 3.960 -0.000 0.000 0.324 330 G HA3 0.629 4.589 3.960 -0.000 0.000 0.324 330 G C -1.007 173.813 174.900 -0.134 0.000 1.203 330 G CA -0.756 44.350 45.100 0.010 0.000 0.954 330 G HN 0.971 nan 8.290 nan 0.000 0.480 331 S N 0.021 115.619 115.700 -0.169 0.000 2.618 331 S HA 0.432 4.902 4.470 -0.000 0.000 0.277 331 S C -0.215 174.429 174.600 0.072 0.000 1.138 331 S CA -0.685 57.395 58.200 -0.200 0.000 0.844 331 S CB 0.863 63.675 63.200 -0.646 0.000 1.127 331 S HN 0.500 nan 8.310 nan 0.000 0.474 332 W N 1.911 123.103 121.300 -0.180 0.000 2.611 332 W HA 0.057 4.717 4.660 -0.000 0.000 0.251 332 W C 1.630 178.059 176.519 -0.151 0.000 1.265 332 W CA 0.869 58.106 57.345 -0.180 0.000 1.295 332 W CB -0.778 28.608 29.460 -0.124 0.000 1.129 332 W HN 0.875 nan 8.180 nan 0.000 0.630 333 D N -0.630 119.840 120.400 0.117 0.000 2.371 333 D HA -0.113 4.527 4.640 -0.000 0.000 0.221 333 D C 1.412 177.700 176.300 -0.019 0.000 0.986 333 D CA 1.403 55.484 54.000 0.134 0.000 0.899 333 D CB -0.507 40.474 40.800 0.302 0.000 0.902 333 D HN 0.115 nan 8.370 nan 0.000 0.530 334 S N -2.922 112.711 115.700 -0.111 0.000 2.372 334 S HA -0.182 4.288 4.470 -0.000 0.000 0.257 334 S C -0.166 174.234 174.600 -0.334 0.000 1.282 334 S CA 0.056 58.078 58.200 -0.297 0.000 1.305 334 S CB -2.768 60.162 63.200 -0.449 0.000 1.614 334 S HN 0.214 nan 8.310 nan 0.000 0.631 335 F N 1.943 121.952 119.950 0.099 0.000 2.422 335 F HA 0.807 5.334 4.527 -0.000 0.000 0.333 335 F C 0.534 176.399 175.800 0.108 0.000 1.095 335 F CA -1.070 56.984 58.000 0.091 0.000 1.038 335 F CB 0.910 39.967 39.000 0.094 0.000 1.156 335 F HN 0.115 nan 8.300 nan 0.000 0.483 336 L N 2.612 123.925 121.223 0.150 0.000 2.399 336 L HA 0.518 4.858 4.340 -0.000 0.000 0.265 336 L C -0.472 176.436 176.870 0.063 0.000 1.089 336 L CA -0.370 54.511 54.840 0.069 0.000 0.802 336 L CB 1.112 43.047 42.059 -0.208 0.000 1.180 336 L HN 0.529 nan 8.230 nan 0.000 0.454 337 K N 2.297 122.766 120.400 0.116 0.000 2.468 337 K HA 0.550 4.870 4.320 -0.000 0.000 0.252 337 K C -1.540 175.042 176.600 -0.030 0.000 0.932 337 K CA -0.770 55.450 56.287 -0.111 0.000 0.794 337 K CB 2.337 34.610 32.500 -0.377 0.000 1.241 337 K HN 0.235 nan 8.250 nan 0.000 0.428 338 I N 2.465 122.968 120.570 -0.112 0.000 2.315 338 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 338 I C -0.702 175.411 176.117 -0.006 0.000 1.006 338 I CA -0.729 60.629 61.300 0.096 0.000 1.265 338 I CB 0.010 38.098 38.000 0.147 0.000 1.387 338 I HN 0.484 nan 8.210 nan 0.000 0.475 339 W N 6.465 127.820 121.300 0.090 0.000 2.627 339 W HA 0.546 5.206 4.660 -0.000 0.000 0.339 339 W C 0.265 176.807 176.519 0.038 0.000 1.058 339 W CA -0.287 57.085 57.345 0.045 0.000 1.223 339 W CB 1.120 30.604 29.460 0.040 0.000 1.389 339 W HN 0.623 nan 8.180 nan 0.000 0.541 340 N N 0.000 118.847 118.700 0.245 0.000 1.763 340 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 340 N CA 0.000 53.140 53.050 0.150 0.000 0.885 340 N CB 0.000 38.536 38.487 0.083 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667