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 2drb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVEEILEKA LELVIPDEEE VRKGREAEEE LRRRLDELGV EYVFVGSYAR DATA SEQUENCE NTWLKGSLEI DVFLLFPEEF SKEELRERGL EIGKAVLDSY EIRYAEHPYV DATA SEQUENCE HGVVKGVEVD VVPCYKLKEP KNIKSAVDRT PFHHKWLEGR IKGKENEVRL DATA SEQUENCE LKGFLKANGI YGAEYKVRGF SGYLCELLIV FYGSFLETVK NARRWTRRTV DATA SEQUENCE IDVAKGEVRK GEEFFVVDPV DEKRNVAANL SLDNLARFVH LCREFMEAPS DATA SEQUENCE LGFFKPKHPL EIEPERLRKI VEERGTAVFA VKFRKPDIVD DNLYPQLERA DATA SEQUENCE SRKIFEFLER ENFMPLRSAF KASEEFCYLL FECQIKEISR VFRRMGPQFE DATA SEQUENCE DERNVKKFLS RNRAFRPFIE NGRWWAFEMR KFTTPEEGVR SYASTHWHTL DATA SEQUENCE GKNVGESIRE YFEIISGEKL FKEPVTAELC EMMGVKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 K N 2.973 123.329 120.400 -0.074 0.000 2.668 2 K HA 0.477 4.776 4.320 -0.035 0.000 0.246 2 K C 0.560 177.110 176.600 -0.083 0.000 0.976 2 K CA -0.328 55.907 56.287 -0.087 0.000 0.902 2 K CB 1.867 34.330 32.500 -0.061 0.000 1.172 2 K HN 0.419 nan 8.250 nan 0.000 0.452 3 V N 2.811 122.647 119.914 -0.130 0.000 2.527 3 V HA -0.526 3.573 4.120 -0.035 0.000 0.196 3 V C 2.033 178.133 176.094 0.011 0.000 0.953 3 V CA 2.712 64.973 62.300 -0.064 0.000 1.142 3 V CB -1.477 30.327 31.823 -0.031 0.000 1.037 3 V HN 1.041 nan 8.190 nan 0.000 0.486 4 E N -0.310 119.891 120.200 0.001 0.000 2.170 4 E HA -0.368 3.961 4.350 -0.035 0.000 0.229 4 E C 2.065 178.659 176.600 -0.010 0.000 1.074 4 E CA 2.388 58.789 56.400 0.002 0.000 0.930 4 E CB -0.212 29.480 29.700 -0.013 0.000 0.806 4 E HN 0.821 nan 8.360 nan 0.000 0.478 5 E N -0.008 120.177 120.200 -0.024 0.000 2.152 5 E HA -0.123 4.205 4.350 -0.035 0.000 0.192 5 E C 2.246 178.823 176.600 -0.040 0.000 0.983 5 E CA 0.442 56.823 56.400 -0.031 0.000 0.818 5 E CB -0.146 29.536 29.700 -0.030 0.000 0.758 5 E HN 0.432 nan 8.360 nan 0.000 0.467 6 I N 1.195 121.746 120.570 -0.031 0.000 2.226 6 I HA -0.229 3.919 4.170 -0.035 0.000 0.245 6 I C 2.460 178.520 176.117 -0.095 0.000 1.100 6 I CA 1.020 62.302 61.300 -0.030 0.000 1.374 6 I CB -1.026 36.984 38.000 0.018 0.000 1.057 6 I HN 0.099 nan 8.210 nan 0.000 0.413 7 L N 0.026 121.213 121.223 -0.059 0.000 2.141 7 L HA -0.168 4.150 4.340 -0.035 0.000 0.209 7 L C 2.573 179.339 176.870 -0.172 0.000 1.094 7 L CA 0.987 55.736 54.840 -0.151 0.000 0.763 7 L CB -0.596 41.460 42.059 -0.004 0.000 0.908 7 L HN 0.286 nan 8.230 nan 0.000 0.437 8 E N 1.103 121.241 120.200 -0.104 0.000 2.077 8 E HA -0.214 4.115 4.350 -0.035 0.000 0.193 8 E C 2.020 178.553 176.600 -0.111 0.000 0.989 8 E CA 1.317 57.663 56.400 -0.090 0.000 0.800 8 E CB 0.170 29.835 29.700 -0.057 0.000 0.746 8 E HN 0.480 nan 8.360 nan 0.000 0.452 9 K N -0.080 120.248 120.400 -0.119 0.000 2.103 9 K HA 0.008 4.307 4.320 -0.035 0.000 0.204 9 K C 2.185 178.681 176.600 -0.173 0.000 1.052 9 K CA 0.753 56.973 56.287 -0.112 0.000 0.945 9 K CB -0.075 32.377 32.500 -0.080 0.000 0.722 9 K HN 0.044 nan 8.250 nan 0.000 0.443 10 A N 1.888 124.522 122.820 -0.310 0.000 1.940 10 A HA -0.168 4.131 4.320 -0.035 0.000 0.219 10 A C 2.118 179.511 177.584 -0.319 0.000 1.176 10 A CA 1.300 53.033 52.037 -0.506 0.000 0.631 10 A CB -0.748 17.552 19.000 -1.167 0.000 0.814 10 A HN 0.164 nan 8.150 nan 0.000 0.446 11 L N -0.728 120.351 121.223 -0.242 0.000 2.043 11 L HA -0.281 4.038 4.340 -0.035 0.000 0.212 11 L C 2.578 179.378 176.870 -0.117 0.000 1.075 11 L CA 1.966 56.709 54.840 -0.162 0.000 0.752 11 L CB -0.836 41.149 42.059 -0.124 0.000 0.891 11 L HN 0.492 nan 8.230 nan 0.000 0.432 12 E N 0.231 120.370 120.200 -0.101 0.000 2.097 12 E HA -0.256 4.072 4.350 -0.035 0.000 0.196 12 E C 2.303 178.874 176.600 -0.049 0.000 1.000 12 E CA 1.328 57.690 56.400 -0.064 0.000 0.804 12 E CB -0.237 29.433 29.700 -0.051 0.000 0.740 12 E HN 0.492 nan 8.360 nan 0.000 0.454 13 L N 0.354 121.544 121.223 -0.055 0.000 2.141 13 L HA -0.105 4.214 4.340 -0.035 0.000 0.209 13 L C 2.470 179.332 176.870 -0.014 0.000 1.094 13 L CA 0.798 55.629 54.840 -0.016 0.000 0.763 13 L CB -0.252 41.814 42.059 0.011 0.000 0.908 13 L HN 0.178 nan 8.230 nan 0.000 0.437 14 V N -4.045 115.840 119.914 -0.048 0.000 3.661 14 V HA 0.224 4.323 4.120 -0.035 0.000 0.271 14 V C 1.066 177.100 176.094 -0.099 0.000 1.315 14 V CA -0.250 62.017 62.300 -0.055 0.000 1.072 14 V CB 0.183 31.974 31.823 -0.054 0.000 0.830 14 V HN -0.004 nan 8.190 nan 0.000 0.443 15 I N 2.857 123.363 120.570 -0.106 0.000 2.352 15 I HA 0.435 4.584 4.170 -0.035 0.000 0.290 15 I C -2.442 173.601 176.117 -0.124 0.000 1.036 15 I CA -2.427 58.787 61.300 -0.143 0.000 1.336 15 I CB 0.548 38.477 38.000 -0.118 0.000 1.407 15 I HN 0.130 nan 8.210 nan 0.000 0.497 16 P HA -0.001 nan 4.420 nan 0.000 0.266 16 P C -0.463 176.829 177.300 -0.013 0.000 1.195 16 P CA -0.018 63.036 63.100 -0.076 0.000 0.768 16 P CB 0.491 32.078 31.700 -0.188 0.000 0.838 17 D N 1.617 122.047 120.400 0.050 0.000 2.304 17 D HA -0.017 4.602 4.640 -0.035 0.000 0.250 17 D C 1.403 177.748 176.300 0.075 0.000 1.107 17 D CA -0.334 53.694 54.000 0.046 0.000 0.885 17 D CB 0.691 41.521 40.800 0.050 0.000 1.192 17 D HN 0.415 nan 8.370 nan 0.000 0.436 18 E N 2.392 122.625 120.200 0.054 0.000 2.279 18 E HA -0.356 3.973 4.350 -0.035 0.000 0.205 18 E C 0.851 177.504 176.600 0.089 0.000 1.028 18 E CA 1.077 57.519 56.400 0.069 0.000 0.830 18 E CB -0.111 29.616 29.700 0.045 0.000 0.736 18 E HN 0.533 nan 8.360 nan 0.000 0.478 19 E N 1.090 121.340 120.200 0.083 0.000 2.072 19 E HA -0.148 4.181 4.350 -0.035 0.000 0.190 19 E C 1.937 178.603 176.600 0.111 0.000 0.982 19 E CA 1.154 57.603 56.400 0.082 0.000 0.803 19 E CB -0.214 29.524 29.700 0.064 0.000 0.755 19 E HN 0.565 nan 8.360 nan 0.000 0.453 20 E N 0.660 120.947 120.200 0.145 0.000 2.106 20 E HA -0.119 4.209 4.350 -0.035 0.000 0.192 20 E C 2.033 178.803 176.600 0.283 0.000 0.984 20 E CA 0.934 57.454 56.400 0.199 0.000 0.806 20 E CB 0.227 30.081 29.700 0.256 0.000 0.750 20 E HN -0.018 nan 8.360 nan 0.000 0.458 21 V N 1.672 121.780 119.914 0.323 0.000 2.392 21 V HA -0.282 3.816 4.120 -0.035 0.000 0.249 21 V C 2.630 178.890 176.094 0.276 0.000 1.059 21 V CA 2.250 64.796 62.300 0.412 0.000 1.051 21 V CB -0.746 31.242 31.823 0.274 0.000 0.658 21 V HN 0.330 nan 8.190 nan 0.000 0.455 22 R N 0.897 121.501 120.500 0.173 0.000 2.061 22 R HA -0.212 4.107 4.340 -0.035 0.000 0.230 22 R C 2.450 178.805 176.300 0.091 0.000 1.140 22 R CA 2.159 58.329 56.100 0.118 0.000 0.940 22 R CB -0.490 29.860 30.300 0.083 0.000 0.839 22 R HN 0.433 nan 8.270 nan 0.000 0.429 23 K N -0.421 120.024 120.400 0.074 0.000 2.189 23 K HA -0.169 4.129 4.320 -0.035 0.000 0.207 23 K C 1.795 178.386 176.600 -0.014 0.000 1.046 23 K CA 1.931 58.235 56.287 0.030 0.000 0.928 23 K CB -0.377 32.141 32.500 0.030 0.000 0.720 23 K HN 0.467 nan 8.250 nan 0.000 0.458 24 G N 0.511 109.311 108.800 0.001 0.000 2.408 24 G HA2 -0.150 3.789 3.960 -0.035 0.000 0.213 24 G HA3 -0.150 3.789 3.960 -0.035 0.000 0.213 24 G C 1.360 176.252 174.900 -0.012 0.000 1.177 24 G CA -0.076 44.947 45.100 -0.129 0.000 0.802 24 G HN 0.156 nan 8.290 nan 0.000 0.533 25 R N 0.650 121.243 120.500 0.155 0.000 2.120 25 R HA -0.028 4.291 4.340 -0.035 0.000 0.234 25 R C 2.159 178.501 176.300 0.070 0.000 1.123 25 R CA 1.098 57.299 56.100 0.169 0.000 0.975 25 R CB -0.541 29.848 30.300 0.149 0.000 0.866 25 R HN 0.516 nan 8.270 nan 0.000 0.446 26 E N 0.300 120.523 120.200 0.040 0.000 2.152 26 E HA -0.037 4.292 4.350 -0.035 0.000 0.192 26 E C 1.755 178.354 176.600 -0.003 0.000 0.983 26 E CA 0.779 57.190 56.400 0.018 0.000 0.818 26 E CB 0.136 29.847 29.700 0.018 0.000 0.758 26 E HN 0.321 nan 8.360 nan 0.000 0.467 27 A N 0.957 123.757 122.820 -0.034 0.000 1.898 27 A HA -0.157 4.142 4.320 -0.035 0.000 0.214 27 A C 2.000 179.570 177.584 -0.023 0.000 1.183 27 A CA 1.235 53.240 52.037 -0.054 0.000 0.622 27 A CB -0.404 18.525 19.000 -0.118 0.000 0.824 27 A HN 0.351 nan 8.150 nan 0.000 0.444 28 E N 0.210 120.395 120.200 -0.024 0.000 2.038 28 E HA -0.319 4.010 4.350 -0.035 0.000 0.195 28 E C 1.888 178.505 176.600 0.027 0.000 1.000 28 E CA 1.783 58.212 56.400 0.049 0.000 0.803 28 E CB -0.225 29.502 29.700 0.046 0.000 0.750 28 E HN 0.550 nan 8.360 nan 0.000 0.448 29 E N 0.914 121.117 120.200 0.005 0.000 2.068 29 E HA -0.301 4.028 4.350 -0.035 0.000 0.207 29 E C 1.943 178.559 176.600 0.027 0.000 1.032 29 E CA 2.155 58.559 56.400 0.008 0.000 0.839 29 E CB -0.388 29.319 29.700 0.011 0.000 0.758 29 E HN 0.291 nan 8.360 nan 0.000 0.457 30 E N -0.358 119.856 120.200 0.022 0.000 2.058 30 E HA -0.153 4.175 4.350 -0.035 0.000 0.194 30 E C 2.001 178.614 176.600 0.022 0.000 0.997 30 E CA 1.076 57.486 56.400 0.017 0.000 0.801 30 E CB -0.497 29.204 29.700 0.002 0.000 0.746 30 E HN 0.292 nan 8.360 nan 0.000 0.450 31 L N 0.902 122.152 121.223 0.045 0.000 1.978 31 L HA -0.249 4.070 4.340 -0.035 0.000 0.218 31 L C 2.399 179.272 176.870 0.006 0.000 1.075 31 L CA 2.138 56.997 54.840 0.033 0.000 0.767 31 L CB -1.271 40.885 42.059 0.162 0.000 0.890 31 L HN 0.272 nan 8.230 nan 0.000 0.434 32 R N -0.681 119.894 120.500 0.126 0.000 2.103 32 R HA -0.210 4.108 4.340 -0.035 0.000 0.234 32 R C 2.218 178.573 176.300 0.092 0.000 1.132 32 R CA 1.629 57.819 56.100 0.150 0.000 0.925 32 R CB -0.550 29.872 30.300 0.204 0.000 0.842 32 R HN 0.377 nan 8.270 nan 0.000 0.430 33 R N 0.556 121.096 120.500 0.068 0.000 2.112 33 R HA -0.185 4.134 4.340 -0.035 0.000 0.242 33 R C 2.506 178.823 176.300 0.028 0.000 1.137 33 R CA 1.961 58.090 56.100 0.048 0.000 0.944 33 R CB -0.395 29.924 30.300 0.032 0.000 0.857 33 R HN 0.286 nan 8.270 nan 0.000 0.435 34 R N 0.475 120.975 120.500 0.001 0.000 2.073 34 R HA -0.116 4.202 4.340 -0.035 0.000 0.234 34 R C 2.468 178.750 176.300 -0.030 0.000 1.134 34 R CA 1.451 57.540 56.100 -0.019 0.000 0.952 34 R CB -0.536 29.741 30.300 -0.039 0.000 0.850 34 R HN 0.222 nan 8.270 nan 0.000 0.433 35 L N 0.855 122.030 121.223 -0.081 0.000 2.012 35 L HA -0.232 4.087 4.340 -0.035 0.000 0.210 35 L C 1.917 178.831 176.870 0.074 0.000 1.073 35 L CA 1.268 56.042 54.840 -0.109 0.000 0.748 35 L CB -0.590 41.157 42.059 -0.519 0.000 0.891 35 L HN 0.199 nan 8.230 nan 0.000 0.431 36 D N -0.226 120.261 120.400 0.146 0.000 2.104 36 D HA -0.235 4.383 4.640 -0.035 0.000 0.194 36 D C 1.992 178.340 176.300 0.080 0.000 0.994 36 D CA 1.264 55.356 54.000 0.154 0.000 0.830 36 D CB -0.229 40.654 40.800 0.138 0.000 0.959 36 D HN 0.245 nan 8.370 nan 0.000 0.452 37 E N 0.737 120.968 120.200 0.052 0.000 2.171 37 E HA -0.153 4.176 4.350 -0.035 0.000 0.197 37 E C 1.958 178.575 176.600 0.028 0.000 0.997 37 E CA 0.835 57.254 56.400 0.032 0.000 0.810 37 E CB -0.377 29.335 29.700 0.021 0.000 0.738 37 E HN 0.319 nan 8.360 nan 0.000 0.467 38 L N -1.288 119.952 121.223 0.029 0.000 2.446 38 L HA 0.203 4.522 4.340 -0.035 0.000 0.219 38 L C 1.393 178.283 176.870 0.033 0.000 1.116 38 L CA 0.327 55.181 54.840 0.022 0.000 0.844 38 L CB -0.210 41.853 42.059 0.007 0.000 0.970 38 L HN 0.397 nan 8.230 nan 0.000 0.457 39 G N 1.229 110.061 108.800 0.053 0.000 2.272 39 G HA2 -0.241 3.697 3.960 -0.035 0.000 0.280 39 G HA3 -0.241 3.697 3.960 -0.035 0.000 0.280 39 G C -0.160 174.762 174.900 0.037 0.000 1.067 39 G CA 0.454 45.582 45.100 0.047 0.000 0.902 39 G HN 0.172 nan 8.290 nan 0.000 0.500 40 V N -0.818 119.140 119.914 0.073 0.000 2.834 40 V HA 0.708 4.807 4.120 -0.035 0.000 0.313 40 V C 0.587 176.719 176.094 0.063 0.000 1.060 40 V CA -0.866 61.450 62.300 0.027 0.000 0.989 40 V CB 1.848 33.669 31.823 -0.003 0.000 1.041 40 V HN 0.396 nan 8.190 nan 0.000 0.459 41 E N 3.532 123.681 120.200 -0.085 0.000 2.259 41 E HA 0.468 4.797 4.350 -0.035 0.000 0.281 41 E C -1.728 174.834 176.600 -0.063 0.000 1.027 41 E CA -0.250 56.060 56.400 -0.150 0.000 0.838 41 E CB 1.054 30.636 29.700 -0.196 0.000 1.066 41 E HN 0.659 nan 8.360 nan 0.000 0.401 42 Y N 0.232 120.481 120.300 -0.086 0.000 2.656 42 Y HA 0.632 5.160 4.550 -0.036 0.000 0.334 42 Y C -1.794 174.107 175.900 0.002 0.000 1.179 42 Y CA -1.211 56.849 58.100 -0.068 0.000 1.050 42 Y CB 1.038 39.445 38.460 -0.088 0.000 1.308 42 Y HN 0.188 nan 8.280 nan 0.000 0.456 43 V N 2.607 122.651 119.914 0.216 0.000 2.808 43 V HA 0.592 4.691 4.120 -0.035 0.000 0.308 43 V C -1.858 174.335 176.094 0.166 0.000 1.099 43 V CA -0.973 61.435 62.300 0.179 0.000 0.920 43 V CB 1.673 33.521 31.823 0.041 0.000 1.014 43 V HN 0.688 nan 8.190 nan 0.000 0.425 44 F N 6.609 126.602 119.950 0.071 0.000 2.421 44 F HA 0.601 5.106 4.527 -0.036 0.000 0.358 44 F C 0.615 176.268 175.800 -0.246 0.000 1.115 44 F CA 0.356 58.365 58.000 0.015 0.000 1.160 44 F CB 1.487 40.540 39.000 0.088 0.000 1.123 44 F HN 0.573 nan 8.300 nan 0.000 0.508 45 V N 1.099 120.912 119.914 -0.168 0.000 3.624 45 V HA 1.051 5.150 4.120 -0.035 0.000 0.297 45 V C 0.454 176.452 176.094 -0.160 0.000 1.319 45 V CA -0.363 61.657 62.300 -0.467 0.000 0.990 45 V CB 0.815 32.340 31.823 -0.497 0.000 1.247 45 V HN 1.172 nan 8.190 nan 0.000 0.476 46 G N 0.306 109.052 108.800 -0.090 0.000 2.782 46 G HA2 -0.117 3.821 3.960 -0.035 0.000 0.228 46 G HA3 -0.117 3.821 3.960 -0.035 0.000 0.228 46 G C 0.668 175.687 174.900 0.198 0.000 1.372 46 G CA 0.743 45.894 45.100 0.085 0.000 0.862 46 G HN 2.368 nan 8.290 nan 0.000 0.547 47 S N -1.494 114.367 115.700 0.269 0.000 2.474 47 S HA -0.095 4.353 4.470 -0.035 0.000 0.235 47 S C 1.880 176.736 174.600 0.426 0.000 0.997 47 S CA 1.986 60.392 58.200 0.343 0.000 0.949 47 S CB -0.201 63.231 63.200 0.387 0.000 0.766 47 S HN 1.340 nan 8.310 nan 0.000 0.517 48 Y N 2.607 123.075 120.300 0.280 0.000 2.220 48 Y HA 0.250 4.779 4.550 -0.035 0.000 0.291 48 Y C 2.515 178.586 175.900 0.285 0.000 1.129 48 Y CA 0.569 58.829 58.100 0.267 0.000 1.161 48 Y CB -0.927 37.536 38.460 0.006 0.000 0.997 48 Y HN 0.296 nan 8.280 nan 0.000 0.522 49 A N 0.535 123.395 122.820 0.066 0.000 2.015 49 A HA -0.096 4.203 4.320 -0.035 0.000 0.219 49 A C 2.034 179.702 177.584 0.140 0.000 1.163 49 A CA 1.418 53.463 52.037 0.014 0.000 0.646 49 A CB -0.411 18.555 19.000 -0.058 0.000 0.806 49 A HN 0.539 nan 8.150 nan 0.000 0.448 50 R N -1.457 119.166 120.500 0.206 0.000 2.432 50 R HA 0.149 4.468 4.340 -0.035 0.000 0.260 50 R C -0.335 176.041 176.300 0.126 0.000 0.935 50 R CA 0.101 56.321 56.100 0.201 0.000 1.080 50 R CB -0.094 30.358 30.300 0.253 0.000 1.155 50 R HN 0.461 nan 8.270 nan 0.000 0.531 51 N N 1.308 120.086 118.700 0.130 0.000 2.696 51 N HA -0.152 4.567 4.740 -0.035 0.000 0.256 51 N C -0.332 175.190 175.510 0.021 0.000 1.031 51 N CA 1.439 54.545 53.050 0.095 0.000 0.730 51 N CB -0.620 37.862 38.487 -0.009 0.000 0.894 51 N HN 0.475 nan 8.380 nan 0.000 0.544 52 T N -4.091 110.548 114.554 0.142 0.000 3.399 52 T HA 0.248 4.577 4.350 -0.035 0.000 0.305 52 T C 0.019 174.815 174.700 0.160 0.000 0.983 52 T CA -0.747 61.405 62.100 0.088 0.000 0.967 52 T CB -0.644 68.313 68.868 0.149 0.000 1.186 52 T HN 0.428 nan 8.240 nan 0.000 0.504 53 W N 1.445 122.819 121.300 0.124 0.000 2.251 53 W HA 0.723 5.362 4.660 -0.034 0.000 0.329 53 W C -0.509 176.065 176.519 0.090 0.000 1.234 53 W CA -1.977 55.450 57.345 0.136 0.000 1.228 53 W CB 0.376 29.945 29.460 0.183 0.000 1.135 53 W HN 0.019 nan 8.180 nan 0.000 0.576 54 L N 4.937 126.303 121.223 0.239 0.000 2.462 54 L HA 0.100 4.419 4.340 -0.035 0.000 0.272 54 L C 0.969 177.932 176.870 0.156 0.000 1.166 54 L CA -0.148 54.739 54.840 0.079 0.000 0.880 54 L CB 0.003 42.081 42.059 0.031 0.000 1.142 54 L HN 0.632 nan 8.230 nan 0.000 0.473 55 K N 4.397 124.797 120.400 -0.000 0.000 2.530 55 K HA 0.131 4.430 4.320 -0.035 0.000 0.280 55 K C 0.985 177.687 176.600 0.170 0.000 1.004 55 K CA 1.020 57.351 56.287 0.073 0.000 1.071 55 K CB -0.071 32.431 32.500 0.004 0.000 0.876 55 K HN 0.949 nan 8.250 nan 0.000 0.487 56 G N 2.421 111.371 108.800 0.250 0.000 2.176 56 G HA2 -0.223 3.715 3.960 -0.035 0.000 0.253 56 G HA3 -0.223 3.715 3.960 -0.035 0.000 0.253 56 G C 0.053 175.072 174.900 0.199 0.000 0.979 56 G CA 0.324 45.537 45.100 0.189 0.000 0.641 56 G HN 0.567 nan 8.290 nan 0.000 0.530 57 S N -0.209 115.672 115.700 0.301 0.000 2.740 57 S HA 0.404 4.853 4.470 -0.035 0.000 0.244 57 S C 0.001 174.708 174.600 0.179 0.000 1.101 57 S CA -0.341 58.006 58.200 0.245 0.000 1.123 57 S CB 0.819 64.174 63.200 0.258 0.000 1.012 57 S HN 0.855 nan 8.310 nan 0.000 0.491 58 L N 3.098 124.322 121.223 0.001 0.000 2.477 58 L HA 0.435 4.754 4.340 -0.035 0.000 0.272 58 L C 0.079 176.755 176.870 -0.324 0.000 1.157 58 L CA 1.153 55.680 54.840 -0.521 0.000 0.889 58 L CB 0.127 41.941 42.059 -0.409 0.000 1.158 58 L HN 0.347 nan 8.230 nan 0.000 0.473 59 E N 4.937 124.918 120.200 -0.366 0.000 2.335 59 E HA 0.390 4.719 4.350 -0.035 0.000 0.280 59 E C -1.582 174.887 176.600 -0.218 0.000 0.918 59 E CA -0.670 55.613 56.400 -0.196 0.000 0.765 59 E CB 1.464 31.158 29.700 -0.010 0.000 1.218 59 E HN 0.662 nan 8.360 nan 0.000 0.425 60 I N 3.022 123.446 120.570 -0.242 0.000 2.359 60 I HA 0.283 4.431 4.170 -0.035 0.000 0.294 60 I C -0.611 175.453 176.117 -0.088 0.000 0.987 60 I CA -0.645 60.543 61.300 -0.186 0.000 1.225 60 I CB 1.368 39.199 38.000 -0.281 0.000 1.366 60 I HN 0.329 nan 8.210 nan 0.000 0.466 61 D N 6.632 127.039 120.400 0.011 0.000 2.349 61 D HA 0.337 4.955 4.640 -0.035 0.000 0.232 61 D C -0.787 175.467 176.300 -0.077 0.000 1.071 61 D CA -0.128 53.882 54.000 0.017 0.000 0.832 61 D CB 2.676 43.535 40.800 0.099 0.000 1.086 61 D HN 0.057 nan 8.370 nan 0.000 0.504 62 V N 3.701 123.521 119.914 -0.158 0.000 2.444 62 V HA 0.315 4.413 4.120 -0.035 0.000 0.294 62 V C -0.620 175.468 176.094 -0.010 0.000 1.022 62 V CA -0.703 61.408 62.300 -0.314 0.000 0.850 62 V CB 1.301 32.759 31.823 -0.609 0.000 0.992 62 V HN 0.331 nan 8.190 nan 0.000 0.426 63 F N 5.150 124.990 119.950 -0.184 0.000 2.404 63 F HA 0.543 5.049 4.527 -0.035 0.000 0.354 63 F C 0.225 175.991 175.800 -0.057 0.000 1.122 63 F CA -0.865 57.076 58.000 -0.098 0.000 1.080 63 F CB 1.505 40.451 39.000 -0.090 0.000 1.131 63 F HN 0.239 nan 8.300 nan 0.000 0.471 64 L N 5.725 126.948 121.223 0.000 0.000 2.283 64 L HA 0.241 4.560 4.340 -0.035 0.000 0.287 64 L C -0.639 176.175 176.870 -0.094 0.000 1.073 64 L CA -0.660 54.144 54.840 -0.060 0.000 0.822 64 L CB 0.302 42.323 42.059 -0.062 0.000 1.186 64 L HN 0.253 nan 8.230 nan 0.000 0.436 65 L N 4.623 125.742 121.223 -0.173 0.000 2.313 65 L HA 0.384 4.702 4.340 -0.035 0.000 0.282 65 L C -0.132 176.521 176.870 -0.362 0.000 1.092 65 L CA 0.505 55.261 54.840 -0.139 0.000 0.831 65 L CB 0.087 42.089 42.059 -0.096 0.000 1.159 65 L HN 0.350 nan 8.230 nan 0.000 0.442 66 F N 3.640 123.477 119.950 -0.189 0.000 2.556 66 F HA 0.556 5.062 4.527 -0.036 0.000 0.327 66 F C -1.879 173.739 175.800 -0.302 0.000 1.059 66 F CA -2.519 55.265 58.000 -0.360 0.000 0.953 66 F CB 1.103 39.830 39.000 -0.455 0.000 1.227 66 F HN 0.337 nan 8.300 nan 0.000 0.478 67 P HA 0.065 nan 4.420 nan 0.000 0.268 67 P C -0.001 177.386 177.300 0.145 0.000 1.205 67 P CA -0.063 62.953 63.100 -0.140 0.000 0.771 67 P CB 0.382 31.919 31.700 -0.271 0.000 0.858 68 E N 1.132 121.446 120.200 0.191 0.000 2.526 68 E HA -0.149 4.180 4.350 -0.035 0.000 0.198 68 E C 0.329 176.988 176.600 0.098 0.000 1.091 68 E CA 0.827 57.327 56.400 0.166 0.000 0.880 68 E CB -0.357 29.364 29.700 0.035 0.000 0.873 68 E HN 0.440 nan 8.360 nan 0.000 0.527 69 E N 0.093 120.434 120.200 0.235 0.000 2.400 69 E HA 0.102 4.431 4.350 -0.035 0.000 0.195 69 E C -0.361 176.473 176.600 0.391 0.000 1.012 69 E CA -0.062 56.486 56.400 0.247 0.000 0.875 69 E CB 0.127 29.974 29.700 0.245 0.000 0.859 69 E HN 0.124 nan 8.360 nan 0.000 0.498 70 F N 1.827 121.905 119.950 0.213 0.000 2.563 70 F HA 0.062 4.568 4.527 -0.035 0.000 0.363 70 F C 1.253 177.196 175.800 0.237 0.000 1.123 70 F CA -1.125 56.997 58.000 0.204 0.000 1.307 70 F CB 0.283 39.391 39.000 0.181 0.000 1.115 70 F HN -0.185 nan 8.300 nan 0.000 0.592 71 S N 2.883 118.712 115.700 0.215 0.000 2.593 71 S HA 0.209 4.658 4.470 -0.035 0.000 0.269 71 S C 0.982 175.684 174.600 0.171 0.000 1.334 71 S CA -0.812 57.473 58.200 0.142 0.000 1.015 71 S CB 0.990 64.204 63.200 0.023 0.000 0.912 71 S HN 0.625 nan 8.310 nan 0.000 0.541 72 K N 0.940 121.431 120.400 0.152 0.000 2.147 72 K HA -0.141 4.157 4.320 -0.035 0.000 0.205 72 K C 1.760 178.330 176.600 -0.049 0.000 1.049 72 K CA 1.637 57.979 56.287 0.091 0.000 0.936 72 K CB -0.286 32.261 32.500 0.078 0.000 0.722 72 K HN 0.613 nan 8.250 nan 0.000 0.446 73 E N 1.165 121.342 120.200 -0.038 0.000 2.110 73 E HA -0.201 4.128 4.350 -0.035 0.000 0.193 73 E C 1.885 178.417 176.600 -0.113 0.000 0.988 73 E CA 1.156 57.514 56.400 -0.070 0.000 0.804 73 E CB -0.073 29.597 29.700 -0.049 0.000 0.745 73 E HN 0.239 nan 8.360 nan 0.000 0.458 74 E N 0.294 120.425 120.200 -0.115 0.000 2.031 74 E HA -0.159 4.169 4.350 -0.035 0.000 0.193 74 E C 1.727 178.165 176.600 -0.270 0.000 0.994 74 E CA 0.739 57.045 56.400 -0.156 0.000 0.800 74 E CB -0.297 29.305 29.700 -0.163 0.000 0.752 74 E HN 0.111 nan 8.360 nan 0.000 0.447 75 L N 0.881 121.856 121.223 -0.414 0.000 1.971 75 L HA -0.215 4.104 4.340 -0.035 0.000 0.215 75 L C 2.639 179.215 176.870 -0.490 0.000 1.072 75 L CA 2.288 56.667 54.840 -0.769 0.000 0.758 75 L CB -0.826 40.786 42.059 -0.745 0.000 0.889 75 L HN 0.153 nan 8.230 nan 0.000 0.433 76 R N -0.327 119.965 120.500 -0.346 0.000 2.103 76 R HA -0.229 4.089 4.340 -0.035 0.000 0.234 76 R C 2.197 178.389 176.300 -0.180 0.000 1.132 76 R CA 2.228 58.169 56.100 -0.265 0.000 0.925 76 R CB -0.321 29.858 30.300 -0.202 0.000 0.842 76 R HN 0.473 nan 8.270 nan 0.000 0.430 77 E N -0.536 119.580 120.200 -0.140 0.000 2.058 77 E HA -0.217 4.112 4.350 -0.035 0.000 0.194 77 E C 2.315 178.873 176.600 -0.069 0.000 0.997 77 E CA 1.043 57.388 56.400 -0.091 0.000 0.801 77 E CB -0.073 29.583 29.700 -0.073 0.000 0.746 77 E HN 0.214 nan 8.360 nan 0.000 0.450 78 R N 0.092 120.555 120.500 -0.061 0.000 2.073 78 R HA -0.025 4.294 4.340 -0.035 0.000 0.229 78 R C 2.374 178.726 176.300 0.087 0.000 1.120 78 R CA 1.179 57.309 56.100 0.051 0.000 0.967 78 R CB -1.033 29.384 30.300 0.196 0.000 0.862 78 R HN 0.287 nan 8.270 nan 0.000 0.436 79 G N 1.322 110.137 108.800 0.024 0.000 2.459 79 G HA2 -0.226 3.712 3.960 -0.035 0.000 0.217 79 G HA3 -0.226 3.712 3.960 -0.035 0.000 0.217 79 G C 1.609 176.485 174.900 -0.040 0.000 1.183 79 G CA 0.601 45.732 45.100 0.052 0.000 0.776 79 G HN 0.225 nan 8.290 nan 0.000 0.552 80 L N 0.127 121.292 121.223 -0.097 0.000 2.083 80 L HA -0.070 4.249 4.340 -0.035 0.000 0.209 80 L C 2.739 179.521 176.870 -0.145 0.000 1.083 80 L CA 1.464 56.224 54.840 -0.135 0.000 0.752 80 L CB -0.503 41.480 42.059 -0.126 0.000 0.899 80 L HN 0.357 nan 8.230 nan 0.000 0.433 81 E N 0.642 120.788 120.200 -0.090 0.000 2.058 81 E HA -0.242 4.087 4.350 -0.035 0.000 0.194 81 E C 2.287 178.843 176.600 -0.074 0.000 0.997 81 E CA 1.317 57.673 56.400 -0.074 0.000 0.801 81 E CB 0.158 29.843 29.700 -0.025 0.000 0.746 81 E HN 0.333 nan 8.360 nan 0.000 0.450 82 I N 0.668 121.213 120.570 -0.041 0.000 2.113 82 I HA -0.166 3.983 4.170 -0.035 0.000 0.238 82 I C 2.648 178.709 176.117 -0.092 0.000 1.070 82 I CA 1.547 62.819 61.300 -0.046 0.000 1.332 82 I CB -1.849 36.139 38.000 -0.019 0.000 1.044 82 I HN 0.246 nan 8.210 nan 0.000 0.402 83 G N 1.624 110.356 108.800 -0.114 0.000 2.469 83 G HA2 -0.265 3.674 3.960 -0.035 0.000 0.219 83 G HA3 -0.265 3.674 3.960 -0.035 0.000 0.219 83 G C 1.713 176.504 174.900 -0.182 0.000 1.150 83 G CA 0.643 45.658 45.100 -0.141 0.000 0.763 83 G HN 0.397 nan 8.290 nan 0.000 0.561 84 K N 0.691 120.914 120.400 -0.295 0.000 2.147 84 K HA 0.027 4.326 4.320 -0.035 0.000 0.205 84 K C 2.687 179.204 176.600 -0.138 0.000 1.049 84 K CA 1.060 57.094 56.287 -0.421 0.000 0.936 84 K CB -0.170 31.975 32.500 -0.592 0.000 0.722 84 K HN 0.320 nan 8.250 nan 0.000 0.446 85 A N 0.743 123.503 122.820 -0.099 0.000 2.178 85 A HA 0.035 4.333 4.320 -0.035 0.000 0.211 85 A C 1.947 179.510 177.584 -0.034 0.000 1.157 85 A CA 0.436 52.447 52.037 -0.043 0.000 0.780 85 A CB 0.226 19.203 19.000 -0.038 0.000 0.828 85 A HN 0.082 nan 8.150 nan 0.000 0.476 86 V N -0.253 119.629 119.914 -0.054 0.000 3.643 86 V HA 0.293 4.392 4.120 -0.035 0.000 0.280 86 V C 0.226 176.296 176.094 -0.040 0.000 1.351 86 V CA 0.340 62.606 62.300 -0.057 0.000 1.073 86 V CB -0.089 31.675 31.823 -0.099 0.000 0.863 86 V HN 0.424 nan 8.190 nan 0.000 0.436 87 L N -0.385 120.832 121.223 -0.010 0.000 2.334 87 L HA 0.476 4.795 4.340 -0.035 0.000 0.272 87 L C 1.035 177.940 176.870 0.059 0.000 1.020 87 L CA -0.589 54.265 54.840 0.023 0.000 0.812 87 L CB 1.163 43.256 42.059 0.057 0.000 1.264 87 L HN -0.012 nan 8.230 nan 0.000 0.439 88 D N 0.077 120.501 120.400 0.041 0.000 2.178 88 D HA -0.043 4.576 4.640 -0.035 0.000 0.202 88 D C 0.463 176.792 176.300 0.049 0.000 0.974 88 D CA 1.026 55.047 54.000 0.036 0.000 0.841 88 D CB 0.298 41.108 40.800 0.017 0.000 0.953 88 D HN 0.561 nan 8.370 nan 0.000 0.478 89 S N -1.174 114.566 115.700 0.067 0.000 2.547 89 S HA 0.554 5.003 4.470 -0.035 0.000 0.270 89 S C -1.110 173.555 174.600 0.107 0.000 1.150 89 S CA -1.083 57.131 58.200 0.024 0.000 0.850 89 S CB 1.489 64.667 63.200 -0.037 0.000 1.118 89 S HN 0.203 nan 8.310 nan 0.000 0.461 90 Y N -0.819 119.490 120.300 0.015 0.000 2.669 90 Y HA 0.862 5.391 4.550 -0.036 0.000 0.335 90 Y C -0.893 175.020 175.900 0.023 0.000 1.116 90 Y CA -0.892 57.224 58.100 0.027 0.000 1.081 90 Y CB 1.338 39.802 38.460 0.006 0.000 1.297 90 Y HN 0.932 nan 8.280 nan 0.000 0.484 91 E N 2.300 122.669 120.200 0.283 0.000 2.448 91 E HA 0.276 4.605 4.350 -0.035 0.000 0.288 91 E C -1.807 174.878 176.600 0.142 0.000 0.936 91 E CA -0.549 55.934 56.400 0.139 0.000 0.809 91 E CB 0.972 30.700 29.700 0.047 0.000 1.408 91 E HN 0.691 nan 8.360 nan 0.000 0.393 92 I N 4.154 124.821 120.570 0.162 0.000 2.347 92 I HA 0.316 4.464 4.170 -0.035 0.000 0.294 92 I C 0.170 176.258 176.117 -0.048 0.000 1.090 92 I CA 0.134 61.468 61.300 0.057 0.000 1.314 92 I CB -0.042 38.012 38.000 0.089 0.000 1.423 92 I HN 0.602 nan 8.210 nan 0.000 0.503 93 R N 7.423 127.854 120.500 -0.114 0.000 2.745 93 R HA 0.372 4.691 4.340 -0.035 0.000 0.290 93 R C -1.821 174.400 176.300 -0.131 0.000 1.260 93 R CA -0.503 55.483 56.100 -0.190 0.000 1.045 93 R CB 1.252 31.495 30.300 -0.095 0.000 1.257 93 R HN 0.556 nan 8.270 nan 0.000 0.400 94 Y N 0.198 120.451 120.300 -0.078 0.000 2.728 94 Y HA 0.787 5.316 4.550 -0.036 0.000 0.330 94 Y C -0.143 175.808 175.900 0.086 0.000 1.234 94 Y CA -0.554 57.582 58.100 0.061 0.000 1.070 94 Y CB 1.108 39.623 38.460 0.092 0.000 1.300 94 Y HN 0.234 nan 8.280 nan 0.000 0.467 95 A N -0.758 122.270 122.820 0.347 0.000 2.085 95 A HA 0.217 4.516 4.320 -0.035 0.000 0.208 95 A C 1.375 179.127 177.584 0.280 0.000 1.191 95 A CA 1.222 53.390 52.037 0.220 0.000 0.799 95 A CB 0.030 19.150 19.000 0.199 0.000 0.877 95 A HN 0.808 nan 8.150 nan 0.000 0.473 96 E N -1.639 118.813 120.200 0.420 0.000 3.575 96 E HA -0.003 4.326 4.350 -0.035 0.000 0.263 96 E C -0.515 176.229 176.600 0.241 0.000 1.230 96 E CA -0.294 56.292 56.400 0.309 0.000 1.875 96 E CB -0.191 29.635 29.700 0.210 0.000 1.961 96 E HN 0.447 nan 8.360 nan 0.000 0.904 97 H N 4.487 123.619 119.070 0.104 0.000 2.800 97 H HA 0.274 4.809 4.556 -0.035 0.000 0.291 97 H C -2.172 172.952 175.328 -0.340 0.000 1.076 97 H CA -1.551 54.457 56.048 -0.066 0.000 1.452 97 H CB 0.869 30.615 29.762 -0.027 0.000 1.461 97 H HN 0.061 nan 8.280 nan 0.000 0.488 98 P HA 0.042 nan 4.420 nan 0.000 0.269 98 P C -1.229 175.734 177.300 -0.562 0.000 1.209 98 P CA 0.393 62.628 63.100 -1.442 0.000 0.776 98 P CB 0.756 31.906 31.700 -0.917 0.000 0.876 99 Y N -1.273 118.706 120.300 -0.536 0.000 2.841 99 Y HA 0.481 5.010 4.550 -0.035 0.000 0.373 99 Y C -2.139 173.737 175.900 -0.041 0.000 1.170 99 Y CA -1.302 56.671 58.100 -0.211 0.000 1.196 99 Y CB 0.014 38.397 38.460 -0.129 0.000 1.433 99 Y HN 0.159 nan 8.280 nan 0.000 0.479 100 V N 3.218 123.124 119.914 -0.012 0.000 2.513 100 V HA 0.456 4.554 4.120 -0.035 0.000 0.299 100 V C -0.666 175.497 176.094 0.115 0.000 1.035 100 V CA -0.493 61.782 62.300 -0.041 0.000 0.889 100 V CB 1.402 33.180 31.823 -0.074 0.000 0.988 100 V HN 0.945 nan 8.190 nan 0.000 0.440 101 H N 1.826 120.927 119.070 0.052 0.000 2.569 101 H HA 0.850 5.384 4.556 -0.036 0.000 0.357 101 H C -0.106 175.283 175.328 0.102 0.000 1.153 101 H CA 0.390 56.514 56.048 0.127 0.000 1.193 101 H CB 2.153 32.012 29.762 0.161 0.000 1.602 101 H HN 0.882 nan 8.280 nan 0.000 0.523 102 G N 1.749 110.572 108.800 0.039 0.000 2.494 102 G HA2 0.410 4.348 3.960 -0.035 0.000 0.308 102 G HA3 0.410 4.348 3.960 -0.035 0.000 0.308 102 G C -1.848 173.079 174.900 0.045 0.000 1.263 102 G CA -0.267 44.925 45.100 0.153 0.000 0.840 102 G HN 0.506 nan 8.290 nan 0.000 0.479 103 V N -0.223 119.718 119.914 0.046 0.000 2.656 103 V HA 0.717 4.815 4.120 -0.035 0.000 0.307 103 V C -0.578 175.510 176.094 -0.011 0.000 1.051 103 V CA -0.726 61.581 62.300 0.012 0.000 0.893 103 V CB 1.634 33.476 31.823 0.032 0.000 0.999 103 V HN 0.718 nan 8.190 nan 0.000 0.426 104 V N 3.734 123.626 119.914 -0.036 0.000 2.447 104 V HA 0.466 4.564 4.120 -0.035 0.000 0.292 104 V C 0.108 176.180 176.094 -0.036 0.000 1.021 104 V CA -1.128 61.151 62.300 -0.035 0.000 0.850 104 V CB 1.253 33.045 31.823 -0.052 0.000 1.005 104 V HN 0.929 nan 8.190 nan 0.000 0.426 105 K N 3.731 124.119 120.400 -0.020 0.000 3.156 105 K HA -0.250 4.049 4.320 -0.035 0.000 0.266 105 K C 1.191 177.778 176.600 -0.021 0.000 0.966 105 K CA 0.767 57.044 56.287 -0.017 0.000 0.719 105 K CB -1.311 31.179 32.500 -0.017 0.000 1.333 105 K HN 1.616 nan 8.250 nan 0.000 0.468 106 G N -1.544 107.246 108.800 -0.016 0.000 2.205 106 G HA2 -0.329 3.610 3.960 -0.035 0.000 0.261 106 G HA3 -0.329 3.610 3.960 -0.035 0.000 0.261 106 G C 0.152 175.037 174.900 -0.025 0.000 0.980 106 G CA 0.228 45.321 45.100 -0.013 0.000 0.632 106 G HN 0.961 nan 8.290 nan 0.000 0.533 107 V N -1.988 117.894 119.914 -0.054 0.000 2.630 107 V HA 0.820 4.918 4.120 -0.035 0.000 0.305 107 V C 0.188 176.237 176.094 -0.075 0.000 1.046 107 V CA -1.419 60.829 62.300 -0.086 0.000 0.934 107 V CB 1.905 33.624 31.823 -0.172 0.000 1.003 107 V HN 0.209 nan 8.190 nan 0.000 0.451 108 E N 2.720 122.890 120.200 -0.050 0.000 2.376 108 E HA 0.390 4.719 4.350 -0.035 0.000 0.266 108 E C -0.746 175.744 176.600 -0.184 0.000 1.009 108 E CA 0.038 56.438 56.400 0.000 0.000 0.902 108 E CB 1.617 31.406 29.700 0.147 0.000 0.972 108 E HN 0.654 nan 8.360 nan 0.000 0.439 109 V N 3.013 122.701 119.914 -0.376 0.000 2.709 109 V HA 0.214 4.313 4.120 -0.035 0.000 0.308 109 V C -0.407 175.396 176.094 -0.485 0.000 1.062 109 V CA -0.993 61.090 62.300 -0.361 0.000 0.901 109 V CB 2.353 34.031 31.823 -0.241 0.000 1.003 109 V HN 0.504 nan 8.190 nan 0.000 0.425 110 D N 2.766 123.006 120.400 -0.267 0.000 2.392 110 D HA 0.403 5.022 4.640 -0.035 0.000 0.228 110 D C -0.574 175.658 176.300 -0.112 0.000 1.074 110 D CA -0.075 53.847 54.000 -0.130 0.000 0.838 110 D CB 2.230 43.000 40.800 -0.051 0.000 1.067 110 D HN 0.289 nan 8.370 nan 0.000 0.511 111 V N 3.524 123.398 119.914 -0.066 0.000 2.270 111 V HA 0.184 4.283 4.120 -0.035 0.000 0.263 111 V C 0.320 176.346 176.094 -0.113 0.000 1.066 111 V CA -0.663 61.566 62.300 -0.118 0.000 0.857 111 V CB 1.000 32.757 31.823 -0.111 0.000 1.099 111 V HN 0.213 nan 8.190 nan 0.000 0.476 112 V N 7.498 127.225 119.914 -0.312 0.000 2.427 112 V HA 0.488 4.586 4.120 -0.035 0.000 0.286 112 V C -2.091 173.703 176.094 -0.500 0.000 1.034 112 V CA -1.821 60.166 62.300 -0.523 0.000 0.893 112 V CB 2.059 33.154 31.823 -1.214 0.000 0.982 112 V HN 0.619 nan 8.190 nan 0.000 0.452 113 P HA 0.561 nan 4.420 nan 0.000 0.296 113 P C -1.060 176.222 177.300 -0.030 0.000 1.301 113 P CA -0.365 62.726 63.100 -0.016 0.000 0.862 113 P CB 1.761 33.430 31.700 -0.052 0.000 1.046 114 C N 1.863 121.205 119.300 0.070 0.000 3.283 114 C HA 0.486 4.924 4.460 -0.035 0.000 0.359 114 C C -1.010 174.022 174.990 0.070 0.000 1.160 114 C CA -1.054 57.993 59.018 0.049 0.000 1.232 114 C CB -0.189 27.659 27.740 0.179 0.000 1.571 114 C HN 0.515 nan 8.230 nan 0.000 0.522 115 Y N 2.677 123.089 120.300 0.186 0.000 2.632 115 Y HA 0.297 4.826 4.550 -0.036 0.000 0.329 115 Y C 1.340 177.321 175.900 0.135 0.000 1.174 115 Y CA 0.451 58.639 58.100 0.146 0.000 1.469 115 Y CB 0.693 39.219 38.460 0.110 0.000 1.242 115 Y HN 0.712 nan 8.280 nan 0.000 0.540 116 K N 4.634 125.164 120.400 0.217 0.000 2.273 116 K HA 0.469 4.768 4.320 -0.035 0.000 0.287 116 K C -1.211 175.490 176.600 0.169 0.000 1.089 116 K CA -0.209 56.158 56.287 0.135 0.000 0.909 116 K CB 0.200 32.719 32.500 0.031 0.000 1.123 116 K HN 0.607 nan 8.250 nan 0.000 0.473 117 L N 2.577 123.954 121.223 0.256 0.000 2.397 117 L HA 0.475 4.794 4.340 -0.035 0.000 0.266 117 L C -0.107 176.985 176.870 0.369 0.000 1.040 117 L CA -1.350 53.657 54.840 0.279 0.000 0.800 117 L CB 1.129 43.354 42.059 0.276 0.000 1.324 117 L HN 0.625 nan 8.230 nan 0.000 0.469 118 K N 0.125 120.694 120.400 0.282 0.000 2.323 118 K HA 0.494 4.793 4.320 -0.035 0.000 0.259 118 K C -1.320 175.398 176.600 0.196 0.000 0.947 118 K CA -0.814 55.636 56.287 0.272 0.000 0.819 118 K CB 1.830 34.414 32.500 0.140 0.000 1.109 118 K HN 0.352 nan 8.250 nan 0.000 0.429 119 E N 1.049 121.362 120.200 0.189 0.000 7.289 119 E HA -0.111 4.218 4.350 -0.035 0.000 0.402 119 E C -2.458 173.870 176.600 -0.452 0.000 0.630 119 E CA 0.089 56.395 56.400 -0.156 0.000 0.967 119 E CB -0.673 28.997 29.700 -0.051 0.000 0.933 119 E HN 0.610 nan 8.360 nan 0.000 0.285 120 P HA 0.092 nan 4.420 nan 0.000 0.218 120 P C 0.692 177.802 177.300 -0.317 0.000 1.793 120 P CA -0.106 62.565 63.100 -0.715 0.000 0.941 120 P CB 0.338 31.488 31.700 -0.917 0.000 1.919 121 K N 0.719 120.998 120.400 -0.202 0.000 1.991 121 K HA 0.060 4.359 4.320 -0.035 0.000 0.208 121 K C 0.791 177.341 176.600 -0.082 0.000 1.038 121 K CA 1.140 57.357 56.287 -0.117 0.000 0.943 121 K CB -0.483 31.970 32.500 -0.079 0.000 0.736 121 K HN 0.283 nan 8.250 nan 0.000 0.440 122 N N 1.359 120.021 118.700 -0.063 0.000 2.714 122 N HA 0.120 4.839 4.740 -0.035 0.000 0.298 122 N C -0.867 174.621 175.510 -0.037 0.000 1.298 122 N CA -0.372 52.651 53.050 -0.044 0.000 1.007 122 N CB 0.110 38.575 38.487 -0.036 0.000 1.318 122 N HN -0.005 nan 8.380 nan 0.000 0.516 123 I N 1.768 122.315 120.570 -0.037 0.000 3.461 123 I HA -0.306 3.843 4.170 -0.035 0.000 0.351 123 I C 1.531 177.652 176.117 0.007 0.000 1.167 123 I CA 1.064 62.361 61.300 -0.004 0.000 1.677 123 I CB 0.198 38.194 38.000 -0.006 0.000 1.231 123 I HN 0.336 nan 8.210 nan 0.000 0.443 124 K N 3.459 123.868 120.400 0.015 0.000 2.361 124 K HA 0.141 4.440 4.320 -0.035 0.000 0.194 124 K C 0.499 177.167 176.600 0.113 0.000 1.032 124 K CA 0.362 56.625 56.287 -0.039 0.000 1.048 124 K CB 0.399 32.718 32.500 -0.302 0.000 0.842 124 K HN 0.604 nan 8.250 nan 0.000 0.526 125 S N -0.944 114.898 115.700 0.236 0.000 2.538 125 S HA 0.501 4.949 4.470 -0.035 0.000 0.288 125 S C 0.582 175.267 174.600 0.143 0.000 1.108 125 S CA -0.341 58.045 58.200 0.311 0.000 0.971 125 S CB 1.742 65.214 63.200 0.454 0.000 1.041 125 S HN 0.234 nan 8.310 nan 0.000 0.483 126 A N 3.247 126.137 122.820 0.116 0.000 2.042 126 A HA -0.100 4.199 4.320 -0.035 0.000 0.222 126 A C 1.872 179.395 177.584 -0.101 0.000 1.167 126 A CA 2.377 54.416 52.037 0.003 0.000 0.649 126 A CB -1.111 17.906 19.000 0.027 0.000 0.809 126 A HN 1.608 nan 8.150 nan 0.000 0.457 127 V N -3.380 116.393 119.914 -0.235 0.000 3.506 127 V HA 0.023 4.122 4.120 -0.035 0.000 0.263 127 V C 1.244 177.352 176.094 0.023 0.000 1.203 127 V CA 1.280 63.488 62.300 -0.154 0.000 1.133 127 V CB -0.534 31.108 31.823 -0.302 0.000 0.802 127 V HN 0.280 nan 8.190 nan 0.000 0.459 128 D N 1.698 122.138 120.400 0.067 0.000 2.292 128 D HA -0.190 4.429 4.640 -0.035 0.000 0.205 128 D C 2.254 178.622 176.300 0.114 0.000 0.994 128 D CA 1.565 55.653 54.000 0.146 0.000 0.897 128 D CB -0.248 40.653 40.800 0.168 0.000 0.907 128 D HN 0.534 nan 8.370 nan 0.000 0.467 129 R N -0.301 120.155 120.500 -0.074 0.000 2.115 129 R HA -0.009 4.310 4.340 -0.035 0.000 0.226 129 R C 2.154 178.142 176.300 -0.519 0.000 1.100 129 R CA 1.097 57.058 56.100 -0.232 0.000 0.980 129 R CB -0.389 29.696 30.300 -0.359 0.000 0.875 129 R HN 0.162 nan 8.270 nan 0.000 0.445 130 T N 1.691 115.887 114.554 -0.596 0.000 2.620 130 T HA -0.151 4.178 4.350 -0.035 0.000 0.267 130 T C -0.995 173.426 174.700 -0.464 0.000 1.044 130 T CA 1.673 63.358 62.100 -0.692 0.000 1.161 130 T CB -1.161 67.238 68.868 -0.781 0.000 0.862 130 T HN 0.202 nan 8.240 nan 0.000 0.438 131 P HA -0.054 nan 4.420 nan 0.000 0.216 131 P C 0.997 178.169 177.300 -0.212 0.000 1.150 131 P CA 1.058 63.960 63.100 -0.330 0.000 0.843 131 P CB -0.256 31.220 31.700 -0.372 0.000 0.787 132 F N -2.264 117.647 119.950 -0.065 0.000 2.325 132 F HA -0.067 4.438 4.527 -0.036 0.000 0.299 132 F C 2.414 178.331 175.800 0.195 0.000 1.090 132 F CA 1.067 59.105 58.000 0.063 0.000 1.392 132 F CB -1.365 37.667 39.000 0.054 0.000 1.053 132 F HN 0.146 nan 8.300 nan 0.000 0.521 133 H N -2.205 116.964 119.070 0.165 0.000 2.387 133 H HA -0.197 4.338 4.556 -0.034 0.000 0.299 133 H C 1.954 177.424 175.328 0.237 0.000 1.090 133 H CA 1.344 57.456 56.048 0.108 0.000 1.332 133 H CB -0.098 29.472 29.762 -0.320 0.000 1.386 133 H HN 0.239 nan 8.280 nan 0.000 0.516 134 H N 1.020 120.194 119.070 0.173 0.000 2.395 134 H HA -0.047 4.487 4.556 -0.036 0.000 0.299 134 H C 1.981 177.390 175.328 0.134 0.000 1.070 134 H CA 1.050 57.170 56.048 0.120 0.000 1.356 134 H CB 0.311 30.076 29.762 0.005 0.000 1.401 134 H HN 0.007 nan 8.280 nan 0.000 0.524 135 K N -0.387 120.072 120.400 0.099 0.000 2.001 135 K HA -0.162 4.137 4.320 -0.035 0.000 0.208 135 K C 2.181 178.834 176.600 0.088 0.000 1.048 135 K CA 1.221 57.527 56.287 0.031 0.000 0.932 135 K CB -1.111 31.440 32.500 0.084 0.000 0.715 135 K HN 0.399 nan 8.250 nan 0.000 0.437 136 W N 1.376 122.725 121.300 0.082 0.000 2.342 136 W HA -0.207 4.430 4.660 -0.037 0.000 0.297 136 W C 1.892 178.451 176.519 0.066 0.000 1.213 136 W CA 1.130 58.532 57.345 0.095 0.000 1.251 136 W CB -0.142 29.414 29.460 0.160 0.000 1.136 136 W HN 0.024 nan 8.180 nan 0.000 0.526 137 L N 1.095 122.523 121.223 0.341 0.000 2.162 137 L HA -0.067 4.252 4.340 -0.035 0.000 0.205 137 L C 2.586 179.451 176.870 -0.008 0.000 1.086 137 L CA 2.388 57.367 54.840 0.230 0.000 0.778 137 L CB -1.286 41.010 42.059 0.395 0.000 0.928 137 L HN 0.279 nan 8.230 nan 0.000 0.446 138 E N -1.290 118.834 120.200 -0.128 0.000 2.114 138 E HA -0.223 4.106 4.350 -0.035 0.000 0.199 138 E C 1.908 178.425 176.600 -0.139 0.000 1.008 138 E CA 1.497 57.777 56.400 -0.200 0.000 0.810 138 E CB -0.901 28.568 29.700 -0.385 0.000 0.739 138 E HN 0.440 nan 8.360 nan 0.000 0.456 139 G N 0.166 108.867 108.800 -0.165 0.000 2.623 139 G HA2 -0.059 3.879 3.960 -0.035 0.000 0.214 139 G HA3 -0.059 3.879 3.960 -0.035 0.000 0.214 139 G C 1.573 176.372 174.900 -0.168 0.000 1.138 139 G CA 0.189 45.196 45.100 -0.155 0.000 0.794 139 G HN 0.120 nan 8.290 nan 0.000 0.535 140 R N -0.897 119.474 120.500 -0.214 0.000 2.146 140 R HA 0.260 4.579 4.340 -0.035 0.000 0.206 140 R C 1.871 178.116 176.300 -0.090 0.000 1.049 140 R CA -0.084 55.894 56.100 -0.205 0.000 1.029 140 R CB -0.139 29.930 30.300 -0.385 0.000 0.949 140 R HN 0.264 nan 8.270 nan 0.000 0.471 141 I N 1.754 122.298 120.570 -0.043 0.000 3.291 141 I HA -0.044 4.104 4.170 -0.035 0.000 0.279 141 I C 0.178 176.299 176.117 0.006 0.000 1.294 141 I CA 0.383 61.696 61.300 0.022 0.000 1.428 141 I CB -0.364 37.682 38.000 0.077 0.000 1.070 141 I HN -0.211 nan 8.210 nan 0.000 0.478 142 K N 0.921 121.307 120.400 -0.024 0.000 2.472 142 K HA 0.299 4.597 4.320 -0.035 0.000 0.280 142 K C 1.260 177.849 176.600 -0.018 0.000 1.028 142 K CA 1.070 57.342 56.287 -0.025 0.000 1.045 142 K CB -0.343 32.131 32.500 -0.043 0.000 0.902 142 K HN 0.380 nan 8.250 nan 0.000 0.478 143 G N 3.631 112.424 108.800 -0.013 0.000 2.205 143 G HA2 -0.317 3.622 3.960 -0.035 0.000 0.261 143 G HA3 -0.317 3.622 3.960 -0.035 0.000 0.261 143 G C 0.557 175.456 174.900 -0.001 0.000 0.980 143 G CA 0.610 45.703 45.100 -0.011 0.000 0.632 143 G HN 0.605 nan 8.290 nan 0.000 0.533 144 K N 0.486 120.892 120.400 0.011 0.000 2.506 144 K HA 0.171 4.469 4.320 -0.035 0.000 0.204 144 K C 1.855 178.477 176.600 0.037 0.000 1.045 144 K CA 0.371 56.675 56.287 0.028 0.000 1.074 144 K CB 0.315 32.842 32.500 0.045 0.000 0.842 144 K HN 0.519 nan 8.250 nan 0.000 0.514 145 E N 0.233 120.444 120.200 0.018 0.000 2.204 145 E HA -0.205 4.124 4.350 -0.035 0.000 0.195 145 E C 0.764 177.358 176.600 -0.010 0.000 0.990 145 E CA 1.164 57.572 56.400 0.012 0.000 0.821 145 E CB -0.070 29.622 29.700 -0.014 0.000 0.750 145 E HN 0.147 nan 8.360 nan 0.000 0.477 146 N N 0.815 119.502 118.700 -0.022 0.000 2.354 146 N HA -0.071 4.647 4.740 -0.035 0.000 0.179 146 N C 1.588 177.093 175.510 -0.008 0.000 1.021 146 N CA 0.685 53.710 53.050 -0.041 0.000 0.887 146 N CB -0.005 38.451 38.487 -0.051 0.000 0.974 146 N HN 0.170 nan 8.380 nan 0.000 0.437 147 E N 0.277 120.499 120.200 0.037 0.000 2.150 147 E HA -0.041 4.288 4.350 -0.035 0.000 0.193 147 E C 1.953 178.627 176.600 0.123 0.000 0.985 147 E CA 0.383 56.842 56.400 0.098 0.000 0.814 147 E CB -0.187 29.584 29.700 0.119 0.000 0.752 147 E HN 0.129 nan 8.360 nan 0.000 0.466 148 V N 1.363 121.334 119.914 0.096 0.000 2.307 148 V HA -0.236 3.862 4.120 -0.035 0.000 0.245 148 V C 2.375 178.512 176.094 0.071 0.000 1.045 148 V CA 1.738 64.107 62.300 0.115 0.000 1.024 148 V CB -0.438 31.452 31.823 0.113 0.000 0.651 148 V HN 0.188 nan 8.190 nan 0.000 0.449 149 R N -0.399 120.108 120.500 0.011 0.000 2.127 149 R HA -0.124 4.195 4.340 -0.035 0.000 0.238 149 R C 2.285 178.550 176.300 -0.058 0.000 1.134 149 R CA 1.333 57.409 56.100 -0.040 0.000 0.975 149 R CB -0.469 29.778 30.300 -0.089 0.000 0.865 149 R HN 0.422 nan 8.270 nan 0.000 0.447 150 L N 0.217 121.387 121.223 -0.088 0.000 1.976 150 L HA -0.218 4.100 4.340 -0.035 0.000 0.209 150 L C 2.392 179.090 176.870 -0.286 0.000 1.071 150 L CA 0.923 55.615 54.840 -0.246 0.000 0.746 150 L CB -0.448 41.335 42.059 -0.460 0.000 0.890 150 L HN 0.185 nan 8.230 nan 0.000 0.432 151 L N -0.043 121.165 121.223 -0.025 0.000 2.042 151 L HA -0.242 4.077 4.340 -0.035 0.000 0.210 151 L C 2.492 179.424 176.870 0.104 0.000 1.076 151 L CA 1.837 56.818 54.840 0.235 0.000 0.749 151 L CB -0.547 41.728 42.059 0.361 0.000 0.893 151 L HN 0.111 nan 8.230 nan 0.000 0.432 152 K N -0.865 119.541 120.400 0.009 0.000 2.002 152 K HA -0.111 4.188 4.320 -0.035 0.000 0.209 152 K C 1.989 178.439 176.600 -0.251 0.000 1.048 152 K CA 1.315 57.489 56.287 -0.188 0.000 0.930 152 K CB -0.806 31.545 32.500 -0.248 0.000 0.714 152 K HN 0.538 nan 8.250 nan 0.000 0.438 153 G N 0.783 109.509 108.800 -0.124 0.000 2.450 153 G HA2 -0.270 3.669 3.960 -0.035 0.000 0.220 153 G HA3 -0.270 3.669 3.960 -0.035 0.000 0.220 153 G C 1.313 176.167 174.900 -0.077 0.000 1.130 153 G CA 0.444 45.510 45.100 -0.057 0.000 0.760 153 G HN 0.188 nan 8.290 nan 0.000 0.557 154 F N 1.124 120.876 119.950 -0.331 0.000 2.051 154 F HA 0.047 4.554 4.527 -0.034 0.000 0.296 154 F C 2.531 178.185 175.800 -0.243 0.000 1.122 154 F CA 1.250 58.945 58.000 -0.508 0.000 1.201 154 F CB -0.363 38.386 39.000 -0.418 0.000 0.978 154 F HN 0.038 nan 8.300 nan 0.000 0.472 155 L N -0.118 121.080 121.223 -0.042 0.000 2.131 155 L HA -0.204 4.115 4.340 -0.035 0.000 0.210 155 L C 2.363 179.201 176.870 -0.052 0.000 1.092 155 L CA 1.386 56.174 54.840 -0.087 0.000 0.759 155 L CB -0.706 41.338 42.059 -0.025 0.000 0.903 155 L HN 0.106 nan 8.230 nan 0.000 0.435 156 K N 0.940 121.290 120.400 -0.083 0.000 1.965 156 K HA -0.135 4.163 4.320 -0.035 0.000 0.214 156 K C 2.100 178.668 176.600 -0.053 0.000 1.046 156 K CA 1.707 57.972 56.287 -0.037 0.000 0.944 156 K CB -0.592 31.827 32.500 -0.135 0.000 0.726 156 K HN 0.143 nan 8.250 nan 0.000 0.441 157 A N 0.823 123.580 122.820 -0.104 0.000 2.093 157 A HA -0.178 4.121 4.320 -0.035 0.000 0.222 157 A C 1.265 178.760 177.584 -0.148 0.000 1.162 157 A CA 1.974 53.947 52.037 -0.107 0.000 0.655 157 A CB -0.602 18.329 19.000 -0.115 0.000 0.805 157 A HN 0.514 nan 8.150 nan 0.000 0.461 158 N N -0.836 117.748 118.700 -0.194 0.000 2.279 158 N HA 0.203 4.921 4.740 -0.035 0.000 0.226 158 N C 0.933 176.387 175.510 -0.093 0.000 1.126 158 N CA 0.662 53.597 53.050 -0.193 0.000 0.846 158 N CB 0.409 38.712 38.487 -0.307 0.000 1.050 158 N HN 0.559 nan 8.380 nan 0.000 0.502 159 G N 2.120 110.893 108.800 -0.044 0.000 2.233 159 G HA2 -0.267 3.672 3.960 -0.035 0.000 0.270 159 G HA3 -0.267 3.672 3.960 -0.035 0.000 0.270 159 G C 0.504 175.425 174.900 0.036 0.000 1.011 159 G CA 0.738 45.839 45.100 0.002 0.000 0.762 159 G HN 0.595 nan 8.290 nan 0.000 0.511 160 I N -4.479 116.130 120.570 0.065 0.000 3.326 160 I HA 0.504 4.653 4.170 -0.035 0.000 0.336 160 I C 1.149 177.384 176.117 0.197 0.000 1.543 160 I CA -1.034 60.339 61.300 0.122 0.000 1.013 160 I CB -0.100 37.988 38.000 0.147 0.000 1.468 160 I HN -0.006 nan 8.210 nan 0.000 0.515 161 Y N 2.688 123.015 120.300 0.046 0.000 2.190 161 Y HA 0.472 5.001 4.550 -0.036 0.000 0.290 161 Y C 1.825 177.783 175.900 0.097 0.000 1.115 161 Y CA 0.573 58.714 58.100 0.068 0.000 1.107 161 Y CB -0.555 37.931 38.460 0.043 0.000 1.033 161 Y HN 0.221 nan 8.280 nan 0.000 0.502 162 G N 0.108 108.778 108.800 -0.216 0.000 2.484 162 G HA2 0.288 4.227 3.960 -0.035 0.000 0.235 162 G HA3 0.288 4.227 3.960 -0.035 0.000 0.235 162 G C 0.469 175.250 174.900 -0.198 0.000 1.282 162 G CA 0.129 45.049 45.100 -0.299 0.000 0.857 162 G HN 0.682 nan 8.290 nan 0.000 0.571 163 A N 1.093 123.789 122.820 -0.207 0.000 2.348 163 A HA 0.274 4.573 4.320 -0.035 0.000 0.224 163 A C 1.184 178.651 177.584 -0.194 0.000 1.227 163 A CA 0.080 52.014 52.037 -0.171 0.000 0.885 163 A CB -0.105 18.802 19.000 -0.155 0.000 0.933 163 A HN 0.724 nan 8.150 nan 0.000 0.506 164 E N -0.641 119.462 120.200 -0.162 0.000 2.371 164 E HA 0.068 4.397 4.350 -0.035 0.000 0.257 164 E C -0.076 176.430 176.600 -0.156 0.000 1.134 164 E CA -0.519 55.783 56.400 -0.162 0.000 0.919 164 E CB 0.156 29.815 29.700 -0.069 0.000 1.025 164 E HN 0.413 nan 8.360 nan 0.000 0.438 165 Y N 0.253 120.547 120.300 -0.010 0.000 2.365 165 Y HA -0.214 4.315 4.550 -0.035 0.000 0.287 165 Y C 2.541 178.413 175.900 -0.048 0.000 1.162 165 Y CA 1.744 59.850 58.100 0.011 0.000 1.260 165 Y CB -0.058 38.447 38.460 0.074 0.000 0.976 165 Y HN 0.510 nan 8.280 nan 0.000 0.548 166 K N -0.395 119.962 120.400 -0.072 0.000 2.366 166 K HA -0.062 4.236 4.320 -0.035 0.000 0.198 166 K C 1.225 177.738 176.600 -0.143 0.000 1.044 166 K CA 0.965 57.033 56.287 -0.364 0.000 0.973 166 K CB 0.204 32.325 32.500 -0.633 0.000 0.767 166 K HN 0.176 nan 8.250 nan 0.000 0.475 167 V N -0.377 119.497 119.914 -0.066 0.000 2.996 167 V HA 0.116 4.215 4.120 -0.035 0.000 0.235 167 V C 0.273 176.366 176.094 -0.001 0.000 1.205 167 V CA -0.095 62.188 62.300 -0.029 0.000 1.225 167 V CB -0.106 31.697 31.823 -0.034 0.000 0.995 167 V HN 0.277 nan 8.190 nan 0.000 0.484 168 R N 0.557 121.040 120.500 -0.029 0.000 3.336 168 R HA -0.157 4.162 4.340 -0.035 0.000 0.260 168 R C 0.450 176.730 176.300 -0.033 0.000 1.032 168 R CA 0.378 56.457 56.100 -0.036 0.000 0.693 168 R CB -1.646 28.675 30.300 0.035 0.000 1.134 168 R HN 0.662 nan 8.270 nan 0.000 0.433 169 G N -0.391 108.391 108.800 -0.031 0.000 3.234 169 G HA2 0.626 4.565 3.960 -0.035 0.000 0.159 169 G HA3 0.626 4.565 3.960 -0.035 0.000 0.159 169 G C -0.912 173.995 174.900 0.013 0.000 1.175 169 G CA -0.744 44.401 45.100 0.075 0.000 0.900 169 G HN 0.064 nan 8.290 nan 0.000 0.621 170 F N 1.929 121.819 119.950 -0.101 0.000 2.371 170 F HA 0.432 4.938 4.527 -0.036 0.000 0.363 170 F C 1.259 176.961 175.800 -0.163 0.000 1.122 170 F CA -1.165 56.781 58.000 -0.090 0.000 1.129 170 F CB 1.136 40.106 39.000 -0.050 0.000 1.173 170 F HN 0.323 nan 8.300 nan 0.000 0.489 171 S N 1.471 117.162 115.700 -0.015 0.000 2.573 171 S HA 0.219 4.667 4.470 -0.035 0.000 0.277 171 S C 1.499 176.139 174.600 0.067 0.000 1.346 171 S CA -0.276 57.882 58.200 -0.071 0.000 1.034 171 S CB 1.211 64.413 63.200 0.002 0.000 0.879 171 S HN 0.842 nan 8.310 nan 0.000 0.528 172 G N 1.090 109.939 108.800 0.082 0.000 2.469 172 G HA2 -0.276 3.662 3.960 -0.035 0.000 0.219 172 G HA3 -0.276 3.662 3.960 -0.035 0.000 0.219 172 G C 1.115 176.209 174.900 0.324 0.000 1.150 172 G CA 1.208 46.509 45.100 0.336 0.000 0.763 172 G HN 0.900 nan 8.290 nan 0.000 0.561 173 Y N 1.005 121.379 120.300 0.125 0.000 2.145 173 Y HA -0.090 4.440 4.550 -0.033 0.000 0.286 173 Y C 2.471 178.411 175.900 0.068 0.000 1.145 173 Y CA 1.394 59.543 58.100 0.082 0.000 1.148 173 Y CB -0.577 37.892 38.460 0.015 0.000 0.981 173 Y HN 0.141 nan 8.280 nan 0.000 0.507 174 L N 0.065 121.304 121.223 0.026 0.000 2.043 174 L HA -0.254 4.064 4.340 -0.035 0.000 0.212 174 L C 2.342 179.251 176.870 0.064 0.000 1.075 174 L CA 1.984 56.788 54.840 -0.061 0.000 0.752 174 L CB -1.524 40.556 42.059 0.035 0.000 0.891 174 L HN 0.440 nan 8.230 nan 0.000 0.432 175 C N -0.054 119.361 119.300 0.192 0.000 2.429 175 C HA -0.150 4.289 4.460 -0.035 0.000 0.277 175 C C 2.560 177.665 174.990 0.192 0.000 1.262 175 C CA 1.107 60.269 59.018 0.239 0.000 1.733 175 C CB -0.997 26.918 27.740 0.291 0.000 2.010 175 C HN 0.616 nan 8.230 nan 0.000 0.483 176 E N 0.559 120.852 120.200 0.154 0.000 2.106 176 E HA -0.136 4.193 4.350 -0.035 0.000 0.192 176 E C 2.088 178.754 176.600 0.109 0.000 0.984 176 E CA 0.903 57.395 56.400 0.154 0.000 0.806 176 E CB -0.197 29.626 29.700 0.205 0.000 0.750 176 E HN 0.629 nan 8.360 nan 0.000 0.458 177 L N 0.699 121.890 121.223 -0.054 0.000 2.046 177 L HA -0.190 4.129 4.340 -0.035 0.000 0.208 177 L C 2.495 179.430 176.870 0.110 0.000 1.077 177 L CA 0.948 55.746 54.840 -0.070 0.000 0.747 177 L CB -0.466 41.371 42.059 -0.370 0.000 0.896 177 L HN 0.196 nan 8.230 nan 0.000 0.432 178 L N -0.568 120.757 121.223 0.170 0.000 2.079 178 L HA -0.248 4.071 4.340 -0.035 0.000 0.210 178 L C 2.575 179.700 176.870 0.424 0.000 1.081 178 L CA 0.977 56.040 54.840 0.372 0.000 0.752 178 L CB -0.389 41.951 42.059 0.469 0.000 0.896 178 L HN 0.258 nan 8.230 nan 0.000 0.433 179 I N -0.796 119.956 120.570 0.303 0.000 2.193 179 I HA -0.199 3.949 4.170 -0.035 0.000 0.240 179 I C 2.612 178.865 176.117 0.226 0.000 1.084 179 I CA 1.177 62.635 61.300 0.262 0.000 1.365 179 I CB -0.895 37.227 38.000 0.202 0.000 1.064 179 I HN 0.031 nan 8.210 nan 0.000 0.410 180 V N 1.017 121.060 119.914 0.215 0.000 2.324 180 V HA -0.330 3.769 4.120 -0.035 0.000 0.250 180 V C 2.396 178.601 176.094 0.185 0.000 1.060 180 V CA 2.068 64.481 62.300 0.188 0.000 1.042 180 V CB -0.783 31.199 31.823 0.264 0.000 0.650 180 V HN 0.259 nan 8.190 nan 0.000 0.450 181 F N -0.148 119.831 119.950 0.048 0.000 2.060 181 F HA -0.180 4.324 4.527 -0.038 0.000 0.295 181 F C 2.209 177.923 175.800 -0.143 0.000 1.120 181 F CA 1.860 59.803 58.000 -0.095 0.000 1.205 181 F CB -0.439 38.417 39.000 -0.239 0.000 0.986 181 F HN 0.158 nan 8.300 nan 0.000 0.470 182 Y N -0.138 120.288 120.300 0.211 0.000 2.475 182 Y HA 0.205 4.737 4.550 -0.030 0.000 0.289 182 Y C 2.230 178.138 175.900 0.014 0.000 1.121 182 Y CA 0.817 58.961 58.100 0.073 0.000 1.257 182 Y CB -0.359 38.221 38.460 0.202 0.000 1.026 182 Y HN 0.331 nan 8.280 nan 0.000 0.555 183 G N -0.586 108.318 108.800 0.174 0.000 2.279 183 G HA2 -0.230 3.708 3.960 -0.035 0.000 0.223 183 G HA3 -0.230 3.708 3.960 -0.035 0.000 0.223 183 G C 0.268 175.233 174.900 0.108 0.000 1.015 183 G CA 0.217 45.378 45.100 0.101 0.000 0.621 183 G HN 0.675 nan 8.290 nan 0.000 0.506 184 S N -1.487 114.292 115.700 0.133 0.000 2.587 184 S HA 0.587 5.036 4.470 -0.035 0.000 0.269 184 S C 0.260 174.923 174.600 0.105 0.000 1.154 184 S CA 0.293 58.562 58.200 0.116 0.000 0.824 184 S CB 0.970 64.216 63.200 0.076 0.000 1.118 184 S HN 1.270 nan 8.310 nan 0.000 0.462 185 F N 0.859 120.813 119.950 0.007 0.000 2.202 185 F HA -0.009 4.501 4.527 -0.029 0.000 0.301 185 F C 1.629 177.356 175.800 -0.121 0.000 1.082 185 F CA 1.593 59.560 58.000 -0.054 0.000 1.313 185 F CB -0.107 38.853 39.000 -0.067 0.000 1.024 185 F HN 0.563 nan 8.300 nan 0.000 0.495 186 L N 0.767 121.849 121.223 -0.235 0.000 2.023 186 L HA -0.127 4.192 4.340 -0.035 0.000 0.205 186 L C 2.366 179.036 176.870 -0.333 0.000 1.073 186 L CA 1.785 56.437 54.840 -0.314 0.000 0.745 186 L CB -1.091 40.922 42.059 -0.076 0.000 0.900 186 L HN 0.015 nan 8.230 nan 0.000 0.435 187 E N -0.519 119.571 120.200 -0.184 0.000 2.097 187 E HA -0.212 4.117 4.350 -0.035 0.000 0.196 187 E C 2.067 178.456 176.600 -0.352 0.000 1.000 187 E CA 1.926 58.232 56.400 -0.157 0.000 0.804 187 E CB -0.667 29.044 29.700 0.017 0.000 0.740 187 E HN 0.549 nan 8.360 nan 0.000 0.454 188 T N 1.202 115.540 114.554 -0.359 0.000 2.674 188 T HA -0.107 4.222 4.350 -0.035 0.000 0.265 188 T C 2.188 176.500 174.700 -0.647 0.000 1.039 188 T CA 1.425 63.211 62.100 -0.524 0.000 1.150 188 T CB -0.395 68.410 68.868 -0.105 0.000 0.864 188 T HN -0.026 nan 8.240 nan 0.000 0.427 189 V N 1.485 120.968 119.914 -0.719 0.000 2.332 189 V HA -0.211 3.888 4.120 -0.035 0.000 0.248 189 V C 2.532 178.263 176.094 -0.606 0.000 1.055 189 V CA 1.633 63.463 62.300 -0.783 0.000 1.038 189 V CB -0.513 30.699 31.823 -1.018 0.000 0.651 189 V HN 0.454 nan 8.190 nan 0.000 0.450 190 K N -0.041 120.070 120.400 -0.480 0.000 1.991 190 K HA -0.193 4.106 4.320 -0.035 0.000 0.212 190 K C 2.089 178.471 176.600 -0.364 0.000 1.049 190 K CA 1.790 57.873 56.287 -0.341 0.000 0.932 190 K CB -0.349 32.006 32.500 -0.240 0.000 0.717 190 K HN 0.436 nan 8.250 nan 0.000 0.441 191 N N 0.529 118.966 118.700 -0.439 0.000 2.244 191 N HA -0.117 4.601 4.740 -0.035 0.000 0.183 191 N C 1.701 176.866 175.510 -0.574 0.000 1.016 191 N CA 1.001 53.819 53.050 -0.387 0.000 0.866 191 N CB -0.079 38.143 38.487 -0.441 0.000 0.980 191 N HN 0.193 nan 8.380 nan 0.000 0.430 192 A N 1.757 123.994 122.820 -0.971 0.000 1.940 192 A HA -0.138 4.161 4.320 -0.035 0.000 0.219 192 A C 2.128 179.209 177.584 -0.838 0.000 1.176 192 A CA 1.047 52.145 52.037 -1.564 0.000 0.631 192 A CB -0.490 17.592 19.000 -1.531 0.000 0.814 192 A HN 0.259 nan 8.150 nan 0.000 0.446 193 R N -0.891 119.284 120.500 -0.542 0.000 2.211 193 R HA -0.120 4.199 4.340 -0.035 0.000 0.240 193 R C 1.481 177.690 176.300 -0.152 0.000 1.144 193 R CA 1.494 57.410 56.100 -0.306 0.000 0.992 193 R CB -0.200 29.957 30.300 -0.238 0.000 0.869 193 R HN 0.486 nan 8.270 nan 0.000 0.462 194 R N -1.230 119.202 120.500 -0.112 0.000 2.432 194 R HA 0.062 4.380 4.340 -0.035 0.000 0.260 194 R C -0.455 175.997 176.300 0.253 0.000 0.935 194 R CA -0.479 55.658 56.100 0.062 0.000 1.080 194 R CB 0.402 30.748 30.300 0.077 0.000 1.155 194 R HN 0.014 nan 8.270 nan 0.000 0.531 195 W N 2.012 123.384 121.300 0.120 0.000 2.150 195 W HA 0.133 4.778 4.660 -0.025 0.000 0.341 195 W C 1.086 177.706 176.519 0.169 0.000 1.276 195 W CA -0.415 57.052 57.345 0.203 0.000 1.238 195 W CB 0.429 30.076 29.460 0.312 0.000 1.128 195 W HN -0.079 nan 8.180 nan 0.000 0.581 196 T N -1.220 113.582 114.554 0.413 0.000 2.901 196 T HA 0.414 4.743 4.350 -0.035 0.000 0.293 196 T C 0.777 175.641 174.700 0.273 0.000 1.084 196 T CA -1.067 61.195 62.100 0.271 0.000 1.008 196 T CB 1.675 70.658 68.868 0.191 0.000 1.170 196 T HN 0.525 nan 8.240 nan 0.000 0.509 197 R N 0.327 120.944 120.500 0.195 0.000 2.395 197 R HA 0.065 4.384 4.340 -0.035 0.000 0.202 197 R C 0.555 176.966 176.300 0.184 0.000 1.088 197 R CA 0.288 56.496 56.100 0.180 0.000 1.090 197 R CB -0.221 30.149 30.300 0.117 0.000 0.876 197 R HN 0.374 nan 8.270 nan 0.000 0.477 198 R N -0.209 120.396 120.500 0.174 0.000 2.521 198 R HA 0.133 4.452 4.340 -0.035 0.000 0.289 198 R C -0.165 176.175 176.300 0.066 0.000 0.936 198 R CA 0.028 56.194 56.100 0.110 0.000 1.089 198 R CB 0.441 30.788 30.300 0.078 0.000 1.348 198 R HN 0.054 nan 8.270 nan 0.000 0.536 199 T N 2.040 116.659 114.554 0.109 0.000 2.908 199 T HA 0.123 4.452 4.350 -0.035 0.000 0.301 199 T C 0.176 174.697 174.700 -0.298 0.000 1.019 199 T CA 0.509 62.588 62.100 -0.035 0.000 1.152 199 T CB 1.139 70.016 68.868 0.016 0.000 0.966 199 T HN -0.216 nan 8.240 nan 0.000 0.540 200 V N 5.702 125.450 119.914 -0.278 0.000 2.407 200 V HA 0.369 4.468 4.120 -0.035 0.000 0.291 200 V C -0.145 175.722 176.094 -0.379 0.000 1.018 200 V CA -0.879 61.212 62.300 -0.348 0.000 0.842 200 V CB 1.456 33.121 31.823 -0.262 0.000 0.996 200 V HN 0.714 nan 8.190 nan 0.000 0.426 201 I N 3.740 123.999 120.570 -0.519 0.000 2.330 201 I HA 0.395 4.544 4.170 -0.035 0.000 0.289 201 I C -0.255 175.561 176.117 -0.502 0.000 1.001 201 I CA -0.079 60.847 61.300 -0.623 0.000 1.193 201 I CB 1.502 38.994 38.000 -0.847 0.000 1.345 201 I HN 0.549 nan 8.210 nan 0.000 0.461 202 D N 6.863 127.031 120.400 -0.385 0.000 2.479 202 D HA 0.217 4.835 4.640 -0.035 0.000 0.247 202 D C 1.095 177.307 176.300 -0.148 0.000 1.119 202 D CA -0.426 53.429 54.000 -0.241 0.000 0.922 202 D CB 1.293 41.998 40.800 -0.159 0.000 1.014 202 D HN 0.261 nan 8.370 nan 0.000 0.510 203 V N 3.175 122.966 119.914 -0.204 0.000 2.282 203 V HA -0.289 3.809 4.120 -0.035 0.000 0.249 203 V C 2.681 178.867 176.094 0.154 0.000 1.057 203 V CA 2.107 64.440 62.300 0.055 0.000 1.032 203 V CB -1.069 30.743 31.823 -0.018 0.000 0.645 203 V HN 0.569 nan 8.190 nan 0.000 0.447 204 A N 0.091 122.926 122.820 0.025 0.000 1.903 204 A HA -0.275 4.024 4.320 -0.035 0.000 0.219 204 A C 2.197 179.849 177.584 0.114 0.000 1.191 204 A CA 2.263 54.361 52.037 0.101 0.000 0.638 204 A CB -0.486 18.509 19.000 -0.009 0.000 0.823 204 A HN 0.613 nan 8.150 nan 0.000 0.451 205 K N -1.036 119.402 120.400 0.062 0.000 2.458 205 K HA 0.237 4.535 4.320 -0.035 0.000 0.194 205 K C 0.810 177.465 176.600 0.093 0.000 1.024 205 K CA 0.372 56.693 56.287 0.057 0.000 1.108 205 K CB -0.172 32.335 32.500 0.012 0.000 0.846 205 K HN 0.630 nan 8.250 nan 0.000 0.518 206 G N 3.124 112.022 108.800 0.164 0.000 2.393 206 G HA2 -0.304 3.634 3.960 -0.035 0.000 0.299 206 G HA3 -0.304 3.634 3.960 -0.035 0.000 0.299 206 G C -0.365 174.647 174.900 0.186 0.000 0.990 206 G CA 0.923 46.132 45.100 0.181 0.000 1.118 206 G HN 0.518 nan 8.290 nan 0.000 0.513 207 E N -1.332 119.036 120.200 0.280 0.000 2.390 207 E HA 0.615 4.944 4.350 -0.035 0.000 0.277 207 E C -1.182 175.513 176.600 0.158 0.000 0.939 207 E CA -1.040 55.469 56.400 0.182 0.000 0.769 207 E CB 2.228 31.966 29.700 0.064 0.000 1.251 207 E HN 0.307 nan 8.360 nan 0.000 0.450 208 V N 4.159 124.157 119.914 0.141 0.000 2.380 208 V HA 0.443 4.541 4.120 -0.035 0.000 0.286 208 V C -0.098 176.010 176.094 0.024 0.000 1.015 208 V CA -0.634 61.705 62.300 0.064 0.000 0.834 208 V CB 0.882 32.818 31.823 0.187 0.000 1.009 208 V HN 0.684 nan 8.190 nan 0.000 0.428 209 R N 3.265 123.739 120.500 -0.044 0.000 2.944 209 R HA 0.759 5.077 4.340 -0.035 0.000 0.233 209 R C -0.600 175.672 176.300 -0.047 0.000 1.346 209 R CA -1.036 55.041 56.100 -0.038 0.000 1.082 209 R CB 1.396 31.657 30.300 -0.065 0.000 1.434 209 R HN 0.311 nan 8.270 nan 0.000 0.510 210 K N -0.203 120.176 120.400 -0.034 0.000 2.156 210 K HA 0.515 4.814 4.320 -0.035 0.000 0.254 210 K C -0.829 175.743 176.600 -0.047 0.000 0.950 210 K CA -0.425 55.849 56.287 -0.021 0.000 0.849 210 K CB 1.832 34.337 32.500 0.007 0.000 1.100 210 K HN 0.863 nan 8.250 nan 0.000 0.434 211 G N 1.358 110.135 108.800 -0.038 0.000 3.058 211 G HA2 0.168 4.107 3.960 -0.035 0.000 0.282 211 G HA3 0.168 4.107 3.960 -0.035 0.000 0.282 211 G C -0.255 174.641 174.900 -0.006 0.000 1.248 211 G CA -0.285 44.786 45.100 -0.049 0.000 0.822 211 G HN 0.615 nan 8.290 nan 0.000 0.579 212 E N -0.453 119.748 120.200 0.002 0.000 2.385 212 E HA 0.212 4.540 4.350 -0.035 0.000 0.194 212 E C 0.140 176.777 176.600 0.061 0.000 1.013 212 E CA 0.627 57.045 56.400 0.030 0.000 0.866 212 E CB 0.183 29.900 29.700 0.028 0.000 0.832 212 E HN 0.546 nan 8.360 nan 0.000 0.500 213 E N -1.681 118.568 120.200 0.080 0.000 2.389 213 E HA 0.059 4.388 4.350 -0.035 0.000 0.281 213 E C -1.006 175.684 176.600 0.149 0.000 1.111 213 E CA -0.904 55.569 56.400 0.120 0.000 0.869 213 E CB -0.087 29.683 29.700 0.117 0.000 1.259 213 E HN -0.110 nan 8.360 nan 0.000 0.434 214 F N 2.037 121.993 119.950 0.010 0.000 2.604 214 F HA 0.280 4.784 4.527 -0.038 0.000 0.393 214 F C -0.795 175.002 175.800 -0.005 0.000 1.043 214 F CA 0.843 58.818 58.000 -0.040 0.000 1.227 214 F CB 0.150 39.094 39.000 -0.093 0.000 1.016 214 F HN 0.455 nan 8.300 nan 0.000 0.556 215 F N 6.123 125.612 119.950 -0.768 0.000 2.722 215 F HA 0.441 4.946 4.527 -0.037 0.000 0.336 215 F C -1.733 173.655 175.800 -0.686 0.000 1.216 215 F CA -0.977 56.698 58.000 -0.541 0.000 1.065 215 F CB 1.097 39.911 39.000 -0.309 0.000 1.325 215 F HN 0.052 nan 8.300 nan 0.000 0.524 216 V N 7.145 126.874 119.914 -0.308 0.000 2.294 216 V HA 0.215 4.313 4.120 -0.035 0.000 0.272 216 V C -0.249 175.802 176.094 -0.072 0.000 1.027 216 V CA -0.756 61.356 62.300 -0.313 0.000 0.823 216 V CB 1.219 32.804 31.823 -0.397 0.000 1.030 216 V HN 0.538 nan 8.190 nan 0.000 0.457 217 V N 5.185 125.127 119.914 0.047 0.000 2.439 217 V HA 0.211 4.310 4.120 -0.035 0.000 0.271 217 V C 0.515 176.540 176.094 -0.115 0.000 1.040 217 V CA -0.200 62.161 62.300 0.101 0.000 1.002 217 V CB 1.194 33.003 31.823 -0.024 0.000 1.000 217 V HN 0.912 nan 8.190 nan 0.000 0.477 218 D N 8.259 128.602 120.400 -0.095 0.000 2.487 218 D HA 0.089 4.707 4.640 -0.035 0.000 0.243 218 D C -1.653 174.489 176.300 -0.264 0.000 1.154 218 D CA -1.382 52.512 54.000 -0.175 0.000 0.876 218 D CB 1.892 42.675 40.800 -0.028 0.000 1.161 218 D HN 0.422 nan 8.370 nan 0.000 0.478 219 P HA -0.109 nan 4.420 nan 0.000 0.221 219 P C 1.270 178.310 177.300 -0.432 0.000 1.145 219 P CA 0.386 63.088 63.100 -0.663 0.000 0.795 219 P CB 0.426 31.090 31.700 -1.728 0.000 0.775 220 V N -1.200 118.536 119.914 -0.296 0.000 2.878 220 V HA 0.028 4.126 4.120 -0.035 0.000 0.250 220 V C 0.571 176.611 176.094 -0.090 0.000 1.075 220 V CA 1.135 63.371 62.300 -0.107 0.000 1.096 220 V CB -0.334 31.530 31.823 0.069 0.000 0.724 220 V HN 0.085 nan 8.190 nan 0.000 0.467 221 D N -0.637 119.721 120.400 -0.069 0.000 2.323 221 D HA 0.170 4.789 4.640 -0.035 0.000 0.242 221 D C 0.772 177.053 176.300 -0.031 0.000 1.347 221 D CA -0.240 53.729 54.000 -0.052 0.000 0.988 221 D CB 1.142 41.923 40.800 -0.032 0.000 1.314 221 D HN -0.109 nan 8.370 nan 0.000 0.564 222 E N 1.606 121.780 120.200 -0.043 0.000 2.396 222 E HA -0.098 4.231 4.350 -0.035 0.000 0.200 222 E C 0.914 177.513 176.600 -0.002 0.000 1.023 222 E CA 0.685 57.060 56.400 -0.041 0.000 0.857 222 E CB 0.270 29.931 29.700 -0.064 0.000 0.775 222 E HN 0.420 nan 8.360 nan 0.000 0.525 223 K N 0.115 120.534 120.400 0.031 0.000 2.374 223 K HA 0.088 4.387 4.320 -0.035 0.000 0.196 223 K C 0.743 177.448 176.600 0.175 0.000 1.023 223 K CA -0.151 56.187 56.287 0.084 0.000 1.103 223 K CB 0.796 33.317 32.500 0.035 0.000 0.848 223 K HN -0.124 nan 8.250 nan 0.000 0.528 224 R N 2.460 123.039 120.500 0.132 0.000 2.229 224 R HA 0.128 4.446 4.340 -0.035 0.000 0.328 224 R C -0.681 175.601 176.300 -0.030 0.000 1.009 224 R CA -0.267 55.865 56.100 0.053 0.000 0.864 224 R CB 0.457 30.770 30.300 0.022 0.000 1.085 224 R HN -0.071 nan 8.270 nan 0.000 0.453 225 N N 4.243 122.695 118.700 -0.414 0.000 2.521 225 N HA 0.015 4.733 4.740 -0.035 0.000 0.236 225 N C 1.025 176.248 175.510 -0.479 0.000 1.067 225 N CA -0.085 52.357 53.050 -1.013 0.000 0.939 225 N CB 0.779 38.203 38.487 -1.772 0.000 1.201 225 N HN 0.314 nan 8.380 nan 0.000 0.511 226 V N 2.855 122.591 119.914 -0.297 0.000 2.317 226 V HA -0.263 3.836 4.120 -0.035 0.000 0.251 226 V C 1.813 177.790 176.094 -0.194 0.000 1.065 226 V CA 2.351 64.552 62.300 -0.165 0.000 1.049 226 V CB -0.859 30.864 31.823 -0.165 0.000 0.651 226 V HN 0.771 nan 8.190 nan 0.000 0.450 227 A N -0.752 121.910 122.820 -0.263 0.000 2.359 227 A HA 0.554 4.852 4.320 -0.035 0.000 0.240 227 A C 2.073 179.528 177.584 -0.215 0.000 1.306 227 A CA 0.782 52.694 52.037 -0.209 0.000 0.898 227 A CB -0.454 18.509 19.000 -0.063 0.000 0.956 227 A HN 0.493 nan 8.150 nan 0.000 0.497 228 A N 1.118 123.775 122.820 -0.272 0.000 1.884 228 A HA -0.252 4.046 4.320 -0.035 0.000 0.219 228 A C 1.810 179.301 177.584 -0.155 0.000 1.197 228 A CA 2.081 53.974 52.037 -0.240 0.000 0.637 228 A CB -0.484 18.381 19.000 -0.226 0.000 0.827 228 A HN 0.551 nan 8.150 nan 0.000 0.450 229 N N -0.887 117.713 118.700 -0.168 0.000 2.383 229 N HA 0.068 4.787 4.740 -0.035 0.000 0.192 229 N C -0.093 175.328 175.510 -0.148 0.000 1.141 229 N CA -0.190 52.763 53.050 -0.162 0.000 0.851 229 N CB -0.448 37.877 38.487 -0.271 0.000 0.976 229 N HN 0.333 nan 8.380 nan 0.000 0.465 230 L N 1.658 122.776 121.223 -0.175 0.000 2.385 230 L HA 0.239 4.557 4.340 -0.035 0.000 0.281 230 L C 0.424 177.212 176.870 -0.138 0.000 1.106 230 L CA -0.345 54.362 54.840 -0.222 0.000 0.856 230 L CB -0.177 41.633 42.059 -0.414 0.000 1.186 230 L HN 0.164 nan 8.230 nan 0.000 0.453 231 S N 4.182 119.837 115.700 -0.074 0.000 2.580 231 S HA 0.031 4.480 4.470 -0.035 0.000 0.266 231 S C 1.127 175.703 174.600 -0.040 0.000 1.354 231 S CA -0.072 58.114 58.200 -0.024 0.000 1.008 231 S CB 0.565 63.774 63.200 0.015 0.000 0.898 231 S HN 0.765 nan 8.310 nan 0.000 0.555 232 L N 1.039 122.255 121.223 -0.011 0.000 1.994 232 L HA -0.014 4.304 4.340 -0.035 0.000 0.208 232 L C 1.794 178.667 176.870 0.005 0.000 1.071 232 L CA 2.178 57.013 54.840 -0.008 0.000 0.745 232 L CB -1.288 40.781 42.059 0.015 0.000 0.892 232 L HN 0.782 nan 8.230 nan 0.000 0.431 233 D N -0.361 120.046 120.400 0.012 0.000 2.158 233 D HA -0.206 4.413 4.640 -0.035 0.000 0.197 233 D C 1.964 178.290 176.300 0.044 0.000 0.995 233 D CA 1.719 55.730 54.000 0.018 0.000 0.846 233 D CB -0.389 40.413 40.800 0.002 0.000 0.941 233 D HN 0.552 nan 8.370 nan 0.000 0.456 234 N N -0.442 118.289 118.700 0.052 0.000 2.270 234 N HA -0.077 4.642 4.740 -0.035 0.000 0.181 234 N C 1.696 177.328 175.510 0.203 0.000 1.016 234 N CA 0.033 53.151 53.050 0.115 0.000 0.870 234 N CB 0.071 38.620 38.487 0.103 0.000 0.979 234 N HN 0.045 nan 8.380 nan 0.000 0.431 235 L N 1.412 122.692 121.223 0.096 0.000 2.017 235 L HA -0.039 4.279 4.340 -0.035 0.000 0.208 235 L C 2.174 179.178 176.870 0.222 0.000 1.073 235 L CA 1.484 56.387 54.840 0.105 0.000 0.745 235 L CB -0.792 41.163 42.059 -0.172 0.000 0.894 235 L HN 0.030 nan 8.230 nan 0.000 0.432 236 A N -0.096 122.803 122.820 0.132 0.000 1.883 236 A HA -0.223 4.076 4.320 -0.035 0.000 0.217 236 A C 2.405 180.079 177.584 0.150 0.000 1.186 236 A CA 1.898 54.010 52.037 0.125 0.000 0.624 236 A CB -0.598 18.443 19.000 0.067 0.000 0.822 236 A HN 0.546 nan 8.150 nan 0.000 0.444 237 R N -1.924 118.661 120.500 0.143 0.000 2.091 237 R HA -0.149 4.170 4.340 -0.035 0.000 0.238 237 R C 2.041 178.463 176.300 0.203 0.000 1.136 237 R CA 1.621 57.802 56.100 0.135 0.000 0.959 237 R CB -0.623 29.735 30.300 0.098 0.000 0.856 237 R HN 0.589 nan 8.270 nan 0.000 0.437 238 F N 1.635 121.660 119.950 0.126 0.000 2.046 238 F HA -0.226 4.284 4.527 -0.027 0.000 0.297 238 F C 2.166 178.018 175.800 0.086 0.000 1.123 238 F CA 1.333 59.395 58.000 0.103 0.000 1.199 238 F CB -0.753 38.361 39.000 0.191 0.000 0.972 238 F HN -0.291 nan 8.300 nan 0.000 0.474 239 V N 0.871 120.721 119.914 -0.108 0.000 2.220 239 V HA -0.420 3.678 4.120 -0.035 0.000 0.250 239 V C 2.676 178.655 176.094 -0.192 0.000 1.056 239 V CA 2.545 64.682 62.300 -0.272 0.000 1.016 239 V CB -1.187 30.640 31.823 0.006 0.000 0.639 239 V HN 0.554 nan 8.190 nan 0.000 0.446 240 H N -0.645 118.372 119.070 -0.088 0.000 2.390 240 H HA -0.174 4.365 4.556 -0.028 0.000 0.298 240 H C 2.314 177.624 175.328 -0.030 0.000 1.106 240 H CA 2.158 58.178 56.048 -0.046 0.000 1.297 240 H CB -0.060 29.697 29.762 -0.009 0.000 1.375 240 H HN 0.352 nan 8.280 nan 0.000 0.509 241 L N -0.388 120.871 121.223 0.061 0.000 2.141 241 L HA -0.204 4.115 4.340 -0.035 0.000 0.209 241 L C 2.888 179.845 176.870 0.144 0.000 1.094 241 L CA 0.965 55.872 54.840 0.112 0.000 0.763 241 L CB -0.197 41.908 42.059 0.075 0.000 0.908 241 L HN 0.368 nan 8.230 nan 0.000 0.437 242 C N -0.616 118.607 119.300 -0.129 0.000 2.453 242 C HA -0.125 4.314 4.460 -0.035 0.000 0.277 242 C C 2.768 177.683 174.990 -0.124 0.000 1.262 242 C CA 0.488 59.378 59.018 -0.212 0.000 1.718 242 C CB -0.941 26.440 27.740 -0.598 0.000 2.031 242 C HN 0.460 nan 8.230 nan 0.000 0.480 243 R N 0.874 121.259 120.500 -0.191 0.000 2.105 243 R HA -0.153 4.165 4.340 -0.035 0.000 0.239 243 R C 2.012 178.241 176.300 -0.118 0.000 1.135 243 R CA 1.493 57.483 56.100 -0.183 0.000 0.967 243 R CB -0.352 29.795 30.300 -0.255 0.000 0.861 243 R HN 0.695 nan 8.270 nan 0.000 0.442 244 E N -0.221 119.943 120.200 -0.060 0.000 2.076 244 E HA -0.153 4.176 4.350 -0.035 0.000 0.190 244 E C 1.695 178.382 176.600 0.145 0.000 0.979 244 E CA 0.725 57.169 56.400 0.073 0.000 0.807 244 E CB -0.156 29.653 29.700 0.181 0.000 0.761 244 E HN 0.201 nan 8.360 nan 0.000 0.454 245 F N 1.560 121.525 119.950 0.024 0.000 2.069 245 F HA -0.228 4.276 4.527 -0.038 0.000 0.298 245 F C 2.231 177.875 175.800 -0.260 0.000 1.113 245 F CA 1.389 59.168 58.000 -0.368 0.000 1.214 245 F CB -0.007 38.820 39.000 -0.288 0.000 0.978 245 F HN -0.058 nan 8.300 nan 0.000 0.474 246 M N 0.007 119.561 119.600 -0.078 0.000 2.213 246 M HA -0.188 4.271 4.480 -0.035 0.000 0.263 246 M C 2.135 178.329 176.300 -0.176 0.000 1.062 246 M CA 1.469 56.681 55.300 -0.148 0.000 1.105 246 M CB -1.360 31.178 32.600 -0.103 0.000 1.385 246 M HN 0.362 nan 8.290 nan 0.000 0.417 247 E N -0.181 119.937 120.200 -0.136 0.000 2.358 247 E HA 0.080 4.409 4.350 -0.035 0.000 0.195 247 E C -0.164 176.367 176.600 -0.114 0.000 1.010 247 E CA 0.579 56.915 56.400 -0.106 0.000 0.856 247 E CB 0.363 30.020 29.700 -0.072 0.000 0.795 247 E HN 0.326 nan 8.360 nan 0.000 0.504 248 A N 1.501 124.219 122.820 -0.170 0.000 3.068 248 A HA 0.305 4.604 4.320 -0.035 0.000 0.269 248 A C -2.801 174.586 177.584 -0.328 0.000 1.259 248 A CA -0.995 50.946 52.037 -0.160 0.000 0.938 248 A CB 0.334 19.316 19.000 -0.030 0.000 1.433 248 A HN -0.015 nan 8.150 nan 0.000 0.664 249 P HA 0.214 nan 4.420 nan 0.000 0.261 249 P C 0.026 177.045 177.300 -0.468 0.000 1.173 249 P CA 0.944 63.482 63.100 -0.937 0.000 0.760 249 P CB 0.860 32.138 31.700 -0.704 0.000 0.783 250 S N 2.264 117.732 115.700 -0.387 0.000 2.543 250 S HA 0.306 4.754 4.470 -0.035 0.000 0.271 250 S C 0.273 175.114 174.600 0.402 0.000 1.148 250 S CA -0.812 57.457 58.200 0.115 0.000 0.914 250 S CB 0.593 64.013 63.200 0.367 0.000 1.096 250 S HN 0.429 nan 8.310 nan 0.000 0.471 251 L N 3.319 124.747 121.223 0.341 0.000 2.675 251 L HA 0.509 4.828 4.340 -0.035 0.000 0.239 251 L C 1.429 178.612 176.870 0.521 0.000 1.151 251 L CA 0.871 55.971 54.840 0.434 0.000 0.905 251 L CB -0.495 41.661 42.059 0.161 0.000 1.057 251 L HN 0.713 nan 8.230 nan 0.000 0.435 252 G N -0.536 108.581 108.800 0.528 0.000 2.744 252 G HA2 -0.088 3.851 3.960 -0.035 0.000 0.211 252 G HA3 -0.088 3.851 3.960 -0.035 0.000 0.211 252 G C 0.802 175.906 174.900 0.339 0.000 1.143 252 G CA 0.009 45.324 45.100 0.358 0.000 0.788 252 G HN 0.439 nan 8.290 nan 0.000 0.534 253 F N -0.544 119.575 119.950 0.281 0.000 2.780 253 F HA 0.350 4.859 4.527 -0.030 0.000 0.299 253 F C 1.276 176.930 175.800 -0.244 0.000 1.146 253 F CA -0.318 57.695 58.000 0.022 0.000 1.428 253 F CB 0.041 39.156 39.000 0.193 0.000 1.115 253 F HN 0.092 nan 8.300 nan 0.000 0.583 254 F N -0.394 119.692 119.950 0.228 0.000 2.706 254 F HA 0.238 4.742 4.527 -0.040 0.000 0.308 254 F C 0.616 176.441 175.800 0.042 0.000 1.095 254 F CA -0.426 57.631 58.000 0.096 0.000 1.244 254 F CB -0.155 38.890 39.000 0.075 0.000 1.063 254 F HN -0.376 nan 8.300 nan 0.000 0.582 255 K N 1.774 122.305 120.400 0.218 0.000 2.211 255 K HA 0.325 4.624 4.320 -0.035 0.000 0.275 255 K C -2.570 174.064 176.600 0.057 0.000 1.024 255 K CA -1.883 54.482 56.287 0.129 0.000 0.887 255 K CB 0.711 33.291 32.500 0.134 0.000 1.084 255 K HN -0.251 nan 8.250 nan 0.000 0.463 256 P HA -0.094 nan 4.420 nan 0.000 0.258 256 P C -0.615 176.695 177.300 0.017 0.000 1.187 256 P CA 0.217 63.325 63.100 0.013 0.000 0.767 256 P CB 0.327 32.043 31.700 0.026 0.000 0.770 257 K N 2.750 123.134 120.400 -0.027 0.000 2.508 257 K HA -0.078 4.221 4.320 -0.035 0.000 0.273 257 K C 0.435 177.072 176.600 0.062 0.000 0.964 257 K CA 0.454 56.716 56.287 -0.041 0.000 0.948 257 K CB -0.256 32.167 32.500 -0.129 0.000 0.917 257 K HN 0.607 nan 8.250 nan 0.000 0.512 258 H N 1.860 120.910 119.070 -0.034 0.000 3.204 258 H HA -0.127 4.409 4.556 -0.035 0.000 0.278 258 H C -1.215 174.100 175.328 -0.021 0.000 0.879 258 H CA -0.777 55.256 56.048 -0.024 0.000 1.410 258 H CB -0.030 29.715 29.762 -0.029 0.000 1.322 258 H HN 0.379 nan 8.280 nan 0.000 0.544 259 P HA -0.147 nan 4.420 nan 0.000 0.216 259 P C -0.253 177.069 177.300 0.037 0.000 1.150 259 P CA 0.714 63.842 63.100 0.045 0.000 0.843 259 P CB 0.270 31.983 31.700 0.022 0.000 0.787 260 L N -1.369 119.877 121.223 0.038 0.000 2.626 260 L HA -0.155 4.164 4.340 -0.035 0.000 0.571 260 L C 0.657 177.529 176.870 0.003 0.000 1.001 260 L CA 0.558 55.412 54.840 0.024 0.000 1.280 260 L CB -0.726 41.348 42.059 0.025 0.000 1.779 260 L HN 0.034 nan 8.230 nan 0.000 0.887 261 E N 4.387 124.582 120.200 -0.008 0.000 2.290 261 E HA 0.366 4.694 4.350 -0.035 0.000 0.195 261 E C 0.952 177.542 176.600 -0.017 0.000 0.938 261 E CA 0.238 56.631 56.400 -0.012 0.000 1.018 261 E CB 0.371 30.062 29.700 -0.016 0.000 1.042 261 E HN 0.685 nan 8.360 nan 0.000 0.483 262 I N 2.452 123.009 120.570 -0.021 0.000 7.579 262 I HA -0.283 3.866 4.170 -0.035 0.000 0.126 262 I C -0.468 175.630 176.117 -0.031 0.000 1.574 262 I CA 0.615 61.898 61.300 -0.029 0.000 2.355 262 I CB 0.433 38.413 38.000 -0.033 0.000 3.181 262 I HN 0.182 nan 8.210 nan 0.000 0.256 263 E N 7.906 128.082 120.200 -0.040 0.000 2.175 263 E HA 0.361 4.689 4.350 -0.035 0.000 0.278 263 E C -2.223 174.338 176.600 -0.066 0.000 0.969 263 E CA -1.761 54.614 56.400 -0.042 0.000 0.796 263 E CB 1.391 31.068 29.700 -0.038 0.000 1.104 263 E HN 0.431 nan 8.360 nan 0.000 0.395 264 P HA -0.135 nan 4.420 nan 0.000 0.239 264 P C 0.780 177.992 177.300 -0.146 0.000 1.184 264 P CA 0.829 63.879 63.100 -0.083 0.000 0.760 264 P CB 0.478 32.181 31.700 0.005 0.000 0.884 265 E N 0.731 120.871 120.200 -0.101 0.000 2.140 265 E HA -0.061 4.268 4.350 -0.035 0.000 0.191 265 E C 2.303 178.821 176.600 -0.137 0.000 0.973 265 E CA 0.589 56.930 56.400 -0.098 0.000 0.829 265 E CB -0.615 29.057 29.700 -0.047 0.000 0.781 265 E HN -0.014 nan 8.360 nan 0.000 0.466 266 R N -0.087 120.340 120.500 -0.123 0.000 2.096 266 R HA -0.123 4.195 4.340 -0.035 0.000 0.235 266 R C 2.177 178.373 176.300 -0.174 0.000 1.127 266 R CA 1.248 57.279 56.100 -0.115 0.000 0.968 266 R CB -0.321 29.928 30.300 -0.084 0.000 0.861 266 R HN 0.267 nan 8.270 nan 0.000 0.440 267 L N 1.334 122.398 121.223 -0.265 0.000 2.017 267 L HA -0.162 4.157 4.340 -0.035 0.000 0.208 267 L C 2.552 179.095 176.870 -0.545 0.000 1.073 267 L CA 1.769 56.375 54.840 -0.390 0.000 0.745 267 L CB -0.571 41.183 42.059 -0.508 0.000 0.894 267 L HN 0.098 nan 8.230 nan 0.000 0.432 268 R N -0.537 119.531 120.500 -0.721 0.000 2.117 268 R HA -0.240 4.079 4.340 -0.035 0.000 0.243 268 R C 2.244 178.447 176.300 -0.162 0.000 1.143 268 R CA 1.992 57.785 56.100 -0.510 0.000 0.968 268 R CB -0.083 30.082 30.300 -0.225 0.000 0.863 268 R HN 0.378 nan 8.270 nan 0.000 0.444 269 K N -0.196 120.120 120.400 -0.139 0.000 2.098 269 K HA 0.051 4.350 4.320 -0.035 0.000 0.203 269 K C 2.035 178.606 176.600 -0.048 0.000 1.051 269 K CA 0.964 57.214 56.287 -0.062 0.000 0.957 269 K CB 0.056 32.525 32.500 -0.052 0.000 0.738 269 K HN 0.151 nan 8.250 nan 0.000 0.447 270 I N 0.701 121.226 120.570 -0.075 0.000 2.361 270 I HA -0.263 3.886 4.170 -0.035 0.000 0.251 270 I C 1.944 178.051 176.117 -0.017 0.000 1.133 270 I CA 0.943 62.215 61.300 -0.046 0.000 1.413 270 I CB -0.145 37.819 38.000 -0.060 0.000 1.073 270 I HN -0.043 nan 8.210 nan 0.000 0.424 271 V N 0.419 120.321 119.914 -0.021 0.000 2.379 271 V HA -0.237 3.861 4.120 -0.035 0.000 0.245 271 V C 2.470 178.606 176.094 0.071 0.000 1.044 271 V CA 1.768 64.101 62.300 0.054 0.000 1.036 271 V CB -0.538 31.369 31.823 0.140 0.000 0.664 271 V HN 0.450 nan 8.190 nan 0.000 0.453 272 E N 0.124 120.358 120.200 0.056 0.000 2.106 272 E HA -0.239 4.090 4.350 -0.035 0.000 0.192 272 E C 2.164 178.789 176.600 0.042 0.000 0.984 272 E CA 1.251 57.686 56.400 0.059 0.000 0.806 272 E CB 0.021 29.751 29.700 0.050 0.000 0.750 272 E HN 0.682 nan 8.360 nan 0.000 0.458 273 E N -0.049 120.167 120.200 0.026 0.000 2.150 273 E HA -0.142 4.187 4.350 -0.035 0.000 0.193 273 E C 2.084 178.702 176.600 0.028 0.000 0.985 273 E CA 0.653 57.065 56.400 0.021 0.000 0.814 273 E CB 0.069 29.774 29.700 0.009 0.000 0.752 273 E HN 0.156 nan 8.360 nan 0.000 0.466 274 R N -0.433 120.088 120.500 0.036 0.000 2.276 274 R HA 0.021 4.340 4.340 -0.035 0.000 0.203 274 R C 1.316 177.648 176.300 0.054 0.000 1.017 274 R CA 0.503 56.628 56.100 0.043 0.000 1.010 274 R CB 0.106 30.434 30.300 0.048 0.000 0.900 274 R HN 0.183 nan 8.270 nan 0.000 0.469 275 G N 2.154 110.989 108.800 0.059 0.000 2.337 275 G HA2 -0.344 3.595 3.960 -0.035 0.000 0.290 275 G HA3 -0.344 3.595 3.960 -0.035 0.000 0.290 275 G C 0.326 175.272 174.900 0.077 0.000 1.003 275 G CA 1.084 46.223 45.100 0.064 0.000 0.825 275 G HN 0.495 nan 8.290 nan 0.000 0.509 276 T N -3.150 111.458 114.554 0.090 0.000 2.910 276 T HA 0.798 5.127 4.350 -0.035 0.000 0.279 276 T C 0.256 175.035 174.700 0.132 0.000 0.989 276 T CA 0.004 62.167 62.100 0.106 0.000 0.968 276 T CB 2.234 71.164 68.868 0.103 0.000 1.135 276 T HN 1.544 nan 8.240 nan 0.000 0.562 277 A N 0.945 123.859 122.820 0.158 0.000 2.253 277 A HA 0.640 4.939 4.320 -0.035 0.000 0.316 277 A C -0.549 177.193 177.584 0.262 0.000 1.327 277 A CA -0.724 51.441 52.037 0.212 0.000 0.917 277 A CB 0.100 19.233 19.000 0.222 0.000 1.162 277 A HN 0.742 nan 8.150 nan 0.000 0.535 278 V N 4.364 124.428 119.914 0.249 0.000 2.378 278 V HA 0.670 4.769 4.120 -0.035 0.000 0.288 278 V C -0.632 175.604 176.094 0.237 0.000 1.016 278 V CA -0.285 62.124 62.300 0.183 0.000 0.840 278 V CB 0.093 32.024 31.823 0.180 0.000 0.994 278 V HN 0.831 nan 8.190 nan 0.000 0.431 279 F N 2.605 122.625 119.950 0.117 0.000 2.662 279 F HA 1.019 5.525 4.527 -0.035 0.000 0.312 279 F C -0.364 175.553 175.800 0.195 0.000 1.113 279 F CA -1.216 56.846 58.000 0.103 0.000 0.951 279 F CB 1.681 40.726 39.000 0.076 0.000 1.344 279 F HN 0.557 nan 8.300 nan 0.000 0.462 280 A N 0.878 123.907 122.820 0.349 0.000 2.454 280 A HA 0.793 5.091 4.320 -0.035 0.000 0.302 280 A C -1.775 176.054 177.584 0.408 0.000 1.079 280 A CA -0.951 51.269 52.037 0.305 0.000 0.731 280 A CB 1.763 20.913 19.000 0.250 0.000 1.299 280 A HN 0.857 nan 8.150 nan 0.000 0.413 281 V N 2.040 122.199 119.914 0.409 0.000 2.350 281 V HA 0.383 4.482 4.120 -0.035 0.000 0.276 281 V C 0.220 176.485 176.094 0.285 0.000 1.028 281 V CA -0.423 62.120 62.300 0.405 0.000 0.860 281 V CB 0.923 33.009 31.823 0.439 0.000 0.990 281 V HN 0.870 nan 8.190 nan 0.000 0.453 282 K N 5.305 125.810 120.400 0.175 0.000 2.138 282 K HA 0.794 5.093 4.320 -0.035 0.000 0.263 282 K C -1.101 175.554 176.600 0.091 0.000 0.965 282 K CA -0.449 55.781 56.287 -0.094 0.000 0.868 282 K CB 1.389 33.782 32.500 -0.177 0.000 1.083 282 K HN 0.611 nan 8.250 nan 0.000 0.443 283 F N -1.039 118.926 119.950 0.024 0.000 2.807 283 F HA 0.430 4.936 4.527 -0.036 0.000 0.316 283 F C -1.237 174.722 175.800 0.264 0.000 1.162 283 F CA -1.394 56.689 58.000 0.138 0.000 0.910 283 F CB 0.754 39.766 39.000 0.019 0.000 1.314 283 F HN 0.277 nan 8.300 nan 0.000 0.454 284 R N 1.692 122.440 120.500 0.413 0.000 2.401 284 R HA 0.197 4.516 4.340 -0.035 0.000 0.299 284 R C -0.259 176.044 176.300 0.005 0.000 1.064 284 R CA -0.655 55.438 56.100 -0.012 0.000 1.000 284 R CB 0.845 31.119 30.300 -0.043 0.000 0.973 284 R HN 0.680 nan 8.270 nan 0.000 0.438 285 K N 5.159 125.447 120.400 -0.186 0.000 2.430 285 K HA 0.041 4.340 4.320 -0.035 0.000 0.280 285 K C -2.114 174.460 176.600 -0.043 0.000 1.063 285 K CA -1.115 55.111 56.287 -0.102 0.000 1.071 285 K CB 0.383 32.803 32.500 -0.133 0.000 0.899 285 K HN 0.202 nan 8.250 nan 0.000 0.473 286 P HA -0.027 nan 4.420 nan 0.000 0.268 286 P C -1.074 176.208 177.300 -0.030 0.000 1.204 286 P CA -0.085 63.015 63.100 0.000 0.000 0.768 286 P CB 0.578 32.285 31.700 0.013 0.000 0.842 287 D N 4.117 124.494 120.400 -0.038 0.000 2.551 287 D HA 0.191 4.810 4.640 -0.035 0.000 0.223 287 D C -0.167 176.111 176.300 -0.037 0.000 1.144 287 D CA -0.145 53.830 54.000 -0.042 0.000 1.025 287 D CB -0.982 39.788 40.800 -0.049 0.000 1.085 287 D HN 0.253 nan 8.370 nan 0.000 0.506 288 I N -1.667 118.886 120.570 -0.029 0.000 3.174 288 I HA 0.522 4.670 4.170 -0.035 0.000 0.313 288 I C -0.417 175.698 176.117 -0.003 0.000 1.155 288 I CA -1.468 59.817 61.300 -0.025 0.000 0.977 288 I CB 1.444 39.430 38.000 -0.022 0.000 1.248 288 I HN -0.278 nan 8.210 nan 0.000 0.453 289 V N 2.639 122.558 119.914 0.008 0.000 2.901 289 V HA -0.081 4.018 4.120 -0.035 0.000 0.307 289 V C 0.885 177.044 176.094 0.107 0.000 1.084 289 V CA 0.786 63.116 62.300 0.050 0.000 1.184 289 V CB 0.520 32.375 31.823 0.054 0.000 0.941 289 V HN 0.879 nan 8.190 nan 0.000 0.493 290 D N 1.518 122.019 120.400 0.168 0.000 2.123 290 D HA -0.150 4.468 4.640 -0.035 0.000 0.196 290 D C 1.638 178.152 176.300 0.356 0.000 0.992 290 D CA 1.597 55.790 54.000 0.321 0.000 0.833 290 D CB -0.074 40.914 40.800 0.313 0.000 0.954 290 D HN 0.690 nan 8.370 nan 0.000 0.455 291 D N -0.254 120.297 120.400 0.251 0.000 2.384 291 D HA -0.076 4.543 4.640 -0.035 0.000 0.222 291 D C 1.168 177.603 176.300 0.224 0.000 0.976 291 D CA 0.542 54.712 54.000 0.283 0.000 0.915 291 D CB 0.089 41.038 40.800 0.248 0.000 0.896 291 D HN 0.302 nan 8.370 nan 0.000 0.523 292 N N 0.059 118.844 118.700 0.140 0.000 2.516 292 N HA -0.018 4.701 4.740 -0.035 0.000 0.197 292 N C 1.807 177.314 175.510 -0.005 0.000 1.064 292 N CA -0.145 52.935 53.050 0.050 0.000 0.866 292 N CB 0.112 38.618 38.487 0.032 0.000 1.255 292 N HN 0.094 nan 8.380 nan 0.000 0.447 293 L N 1.326 122.552 121.223 0.005 0.000 1.943 293 L HA -0.115 4.203 4.340 -0.035 0.000 0.215 293 L C 1.848 178.574 176.870 -0.241 0.000 1.074 293 L CA 1.822 56.586 54.840 -0.126 0.000 0.759 293 L CB -1.315 40.634 42.059 -0.183 0.000 0.888 293 L HN 0.053 nan 8.230 nan 0.000 0.433 294 Y N 0.104 120.345 120.300 -0.098 0.000 2.102 294 Y HA -0.209 4.320 4.550 -0.035 0.000 0.280 294 Y C -0.129 175.625 175.900 -0.243 0.000 1.178 294 Y CA 2.368 60.362 58.100 -0.177 0.000 1.146 294 Y CB -2.364 36.115 38.460 0.032 0.000 0.968 294 Y HN 0.320 nan 8.280 nan 0.000 0.504 295 P HA -0.182 nan 4.420 nan 0.000 0.216 295 P C 1.194 178.378 177.300 -0.194 0.000 1.150 295 P CA 1.920 64.868 63.100 -0.254 0.000 0.837 295 P CB -0.054 31.363 31.700 -0.471 0.000 0.786 296 Q N -0.716 118.970 119.800 -0.190 0.000 2.016 296 Q HA -0.099 4.220 4.340 -0.035 0.000 0.200 296 Q C 2.225 178.105 176.000 -0.200 0.000 0.978 296 Q CA 1.187 56.890 55.803 -0.165 0.000 0.833 296 Q CB -0.806 27.847 28.738 -0.142 0.000 0.895 296 Q HN 0.270 nan 8.270 nan 0.000 0.427 297 L N 0.791 121.804 121.223 -0.351 0.000 2.129 297 L HA -0.242 4.077 4.340 -0.035 0.000 0.212 297 L C 2.155 178.771 176.870 -0.425 0.000 1.087 297 L CA 1.279 55.805 54.840 -0.523 0.000 0.757 297 L CB -0.422 40.955 42.059 -1.136 0.000 0.896 297 L HN 0.306 nan 8.230 nan 0.000 0.434 298 E N -0.629 119.394 120.200 -0.294 0.000 2.072 298 E HA -0.197 4.132 4.350 -0.035 0.000 0.191 298 E C 2.325 178.973 176.600 0.079 0.000 0.985 298 E CA 0.547 57.005 56.400 0.098 0.000 0.801 298 E CB -0.014 29.768 29.700 0.137 0.000 0.750 298 E HN 0.299 nan 8.360 nan 0.000 0.452 299 R N 0.823 121.324 120.500 0.001 0.000 2.061 299 R HA -0.103 4.216 4.340 -0.035 0.000 0.230 299 R C 2.319 178.661 176.300 0.069 0.000 1.140 299 R CA 1.343 57.458 56.100 0.026 0.000 0.940 299 R CB -0.390 29.897 30.300 -0.021 0.000 0.839 299 R HN 0.143 nan 8.270 nan 0.000 0.429 300 A N 0.362 123.203 122.820 0.035 0.000 1.903 300 A HA -0.243 4.056 4.320 -0.035 0.000 0.219 300 A C 2.299 180.009 177.584 0.211 0.000 1.191 300 A CA 2.333 54.415 52.037 0.075 0.000 0.638 300 A CB -1.032 17.970 19.000 0.005 0.000 0.823 300 A HN 0.524 nan 8.150 nan 0.000 0.451 301 S N -1.078 114.764 115.700 0.237 0.000 2.359 301 S HA -0.239 4.210 4.470 -0.035 0.000 0.224 301 S C 2.224 177.072 174.600 0.413 0.000 1.035 301 S CA 1.784 60.205 58.200 0.367 0.000 1.018 301 S CB -0.367 63.025 63.200 0.319 0.000 0.876 301 S HN 0.625 nan 8.310 nan 0.000 0.448 302 R N 0.527 121.186 120.500 0.266 0.000 2.070 302 R HA -0.057 4.262 4.340 -0.035 0.000 0.232 302 R C 2.353 178.825 176.300 0.285 0.000 1.138 302 R CA 1.428 57.672 56.100 0.239 0.000 0.936 302 R CB -0.212 30.173 30.300 0.141 0.000 0.839 302 R HN 0.189 nan 8.270 nan 0.000 0.429 303 K N 0.634 121.173 120.400 0.230 0.000 2.059 303 K HA -0.182 4.117 4.320 -0.035 0.000 0.212 303 K C 2.048 178.760 176.600 0.187 0.000 1.050 303 K CA 1.321 57.743 56.287 0.224 0.000 0.927 303 K CB -0.462 32.186 32.500 0.247 0.000 0.714 303 K HN 0.280 nan 8.250 nan 0.000 0.447 304 I N 0.131 120.850 120.570 0.249 0.000 2.226 304 I HA -0.245 3.904 4.170 -0.035 0.000 0.245 304 I C 2.355 178.479 176.117 0.012 0.000 1.100 304 I CA 1.036 62.378 61.300 0.070 0.000 1.374 304 I CB -1.075 36.994 38.000 0.113 0.000 1.057 304 I HN 0.006 nan 8.210 nan 0.000 0.413 305 F N 2.151 122.160 119.950 0.099 0.000 2.102 305 F HA -0.195 4.312 4.527 -0.035 0.000 0.298 305 F C 2.559 178.378 175.800 0.031 0.000 1.105 305 F CA 1.657 59.724 58.000 0.112 0.000 1.239 305 F CB -0.115 39.036 39.000 0.251 0.000 0.991 305 F HN 0.125 nan 8.300 nan 0.000 0.474 306 E N -0.643 119.716 120.200 0.266 0.000 2.204 306 E HA -0.233 4.095 4.350 -0.035 0.000 0.195 306 E C 1.991 178.573 176.600 -0.029 0.000 0.990 306 E CA 1.209 57.690 56.400 0.134 0.000 0.821 306 E CB -0.486 29.304 29.700 0.150 0.000 0.750 306 E HN 0.533 nan 8.360 nan 0.000 0.477 307 F N 1.634 121.418 119.950 -0.277 0.000 2.074 307 F HA -0.092 4.414 4.527 -0.036 0.000 0.293 307 F C 2.009 177.638 175.800 -0.284 0.000 1.116 307 F CA 1.051 58.788 58.000 -0.438 0.000 1.212 307 F CB -0.408 37.996 39.000 -0.992 0.000 0.998 307 F HN -0.143 nan 8.300 nan 0.000 0.471 308 L N 0.701 121.664 121.223 -0.434 0.000 2.089 308 L HA -0.280 4.039 4.340 -0.035 0.000 0.213 308 L C 2.578 179.251 176.870 -0.328 0.000 1.079 308 L CA 2.231 56.827 54.840 -0.407 0.000 0.758 308 L CB -0.963 40.883 42.059 -0.356 0.000 0.891 308 L HN 0.457 nan 8.230 nan 0.000 0.433 309 E N 0.851 120.839 120.200 -0.353 0.000 2.028 309 E HA -0.246 4.083 4.350 -0.035 0.000 0.190 309 E C 2.083 178.552 176.600 -0.218 0.000 0.984 309 E CA 0.929 57.175 56.400 -0.256 0.000 0.800 309 E CB -0.436 29.148 29.700 -0.193 0.000 0.758 309 E HN 0.558 nan 8.360 nan 0.000 0.448 310 R N 0.814 121.184 120.500 -0.217 0.000 2.241 310 R HA -0.055 4.264 4.340 -0.035 0.000 0.224 310 R C 1.405 177.544 176.300 -0.267 0.000 1.101 310 R CA 1.379 57.366 56.100 -0.188 0.000 0.995 310 R CB -0.101 30.122 30.300 -0.129 0.000 0.870 310 R HN 0.049 nan 8.270 nan 0.000 0.463 311 E N 1.091 121.061 120.200 -0.383 0.000 2.489 311 E HA 0.022 4.350 4.350 -0.035 0.000 0.193 311 E C -0.485 175.790 176.600 -0.542 0.000 1.057 311 E CA 0.136 56.282 56.400 -0.423 0.000 0.866 311 E CB -0.222 29.198 29.700 -0.468 0.000 0.916 311 E HN 0.549 nan 8.360 nan 0.000 0.500 312 N N -1.957 116.509 118.700 -0.390 0.000 2.878 312 N HA -0.229 4.490 4.740 -0.035 0.000 0.247 312 N C 0.034 175.324 175.510 -0.367 0.000 1.021 312 N CA 0.653 53.489 53.050 -0.357 0.000 0.873 312 N CB -1.534 36.733 38.487 -0.367 0.000 1.128 312 N HN 0.122 nan 8.380 nan 0.000 0.571 313 F N 0.728 120.583 119.950 -0.159 0.000 2.802 313 F HA 0.237 4.743 4.527 -0.036 0.000 0.300 313 F C 1.052 176.794 175.800 -0.096 0.000 1.168 313 F CA 0.638 58.571 58.000 -0.111 0.000 1.433 313 F CB -0.116 38.807 39.000 -0.127 0.000 1.115 313 F HN 0.076 nan 8.300 nan 0.000 0.582 314 M N 0.126 119.724 119.600 -0.003 0.000 3.616 314 M HA -0.170 4.288 4.480 -0.035 0.000 0.163 314 M C -2.662 173.627 176.300 -0.019 0.000 1.444 314 M CA -0.330 54.958 55.300 -0.020 0.000 0.961 314 M CB -1.461 31.145 32.600 0.009 0.000 1.306 314 M HN -0.175 nan 8.290 nan 0.000 0.505 315 P HA 0.265 nan 4.420 nan 0.000 0.278 315 P C 0.252 177.572 177.300 0.034 0.000 1.238 315 P CA -0.296 62.685 63.100 -0.198 0.000 0.794 315 P CB 0.877 32.049 31.700 -0.880 0.000 0.955 316 L N 1.631 122.960 121.223 0.176 0.000 2.194 316 L HA 0.232 4.550 4.340 -0.035 0.000 0.197 316 L C 1.251 178.334 176.870 0.354 0.000 1.106 316 L CA 1.009 55.982 54.840 0.222 0.000 0.785 316 L CB -0.167 41.978 42.059 0.142 0.000 0.960 316 L HN 0.389 nan 8.230 nan 0.000 0.465 317 R N -1.402 119.312 120.500 0.357 0.000 2.870 317 R HA 0.533 4.851 4.340 -0.035 0.000 0.262 317 R C -1.269 175.198 176.300 0.278 0.000 1.112 317 R CA -0.448 55.800 56.100 0.246 0.000 0.976 317 R CB 1.995 32.326 30.300 0.053 0.000 1.261 317 R HN 0.183 nan 8.270 nan 0.000 0.453 318 S N -0.616 115.084 115.700 0.000 0.000 2.570 318 S HA 0.906 5.355 4.470 -0.035 0.000 0.270 318 S C -1.510 172.935 174.600 -0.258 0.000 1.149 318 S CA -0.641 57.473 58.200 -0.143 0.000 0.837 318 S CB 2.433 65.602 63.200 -0.052 0.000 1.124 318 S HN 0.879 nan 8.310 nan 0.000 0.465 319 A N 0.849 123.462 122.820 -0.345 0.000 2.608 319 A HA 0.826 5.125 4.320 -0.035 0.000 0.292 319 A C -1.490 175.927 177.584 -0.279 0.000 1.066 319 A CA -0.921 50.892 52.037 -0.374 0.000 0.676 319 A CB 0.807 19.625 19.000 -0.303 0.000 1.277 319 A HN 1.814 nan 8.150 nan 0.000 0.413 320 F N -0.379 119.529 119.950 -0.070 0.000 2.577 320 F HA 0.945 5.451 4.527 -0.035 0.000 0.318 320 F C -0.455 175.362 175.800 0.027 0.000 1.065 320 F CA -1.311 56.676 58.000 -0.022 0.000 0.929 320 F CB 1.770 40.772 39.000 0.003 0.000 1.237 320 F HN 0.524 nan 8.300 nan 0.000 0.468 321 K N 1.732 122.332 120.400 0.334 0.000 2.501 321 K HA 0.777 5.076 4.320 -0.035 0.000 0.252 321 K C -2.061 174.699 176.600 0.266 0.000 0.934 321 K CA -0.666 55.764 56.287 0.238 0.000 0.797 321 K CB 2.090 34.611 32.500 0.035 0.000 1.270 321 K HN 1.124 nan 8.250 nan 0.000 0.431 322 A N 2.864 125.812 122.820 0.214 0.000 2.310 322 A HA 0.484 4.783 4.320 -0.035 0.000 0.304 322 A C 0.048 177.731 177.584 0.164 0.000 1.231 322 A CA -0.498 51.625 52.037 0.142 0.000 0.799 322 A CB 0.479 19.467 19.000 -0.020 0.000 1.162 322 A HN 0.795 nan 8.150 nan 0.000 0.486 323 S N 1.515 117.346 115.700 0.218 0.000 2.632 323 S HA 0.241 4.690 4.470 -0.035 0.000 0.267 323 S C 1.026 175.704 174.600 0.129 0.000 1.193 323 S CA 0.306 58.620 58.200 0.189 0.000 1.003 323 S CB 0.331 63.701 63.200 0.284 0.000 1.073 323 S HN 0.839 nan 8.310 nan 0.000 0.553 324 E N 0.221 120.485 120.200 0.107 0.000 2.216 324 E HA -0.128 4.201 4.350 -0.035 0.000 0.192 324 E C 1.104 177.704 176.600 0.001 0.000 0.988 324 E CA 1.168 57.600 56.400 0.052 0.000 0.834 324 E CB -0.267 29.460 29.700 0.045 0.000 0.772 324 E HN 0.757 nan 8.360 nan 0.000 0.479 325 E N -0.191 120.021 120.200 0.020 0.000 2.330 325 E HA 0.235 4.563 4.350 -0.035 0.000 0.200 325 E C -0.255 176.056 176.600 -0.481 0.000 0.922 325 E CA 0.217 56.492 56.400 -0.209 0.000 0.935 325 E CB 0.053 29.649 29.700 -0.172 0.000 0.917 325 E HN 0.162 nan 8.360 nan 0.000 0.491 326 F N -0.431 119.497 119.950 -0.038 0.000 2.631 326 F HA 0.600 5.106 4.527 -0.036 0.000 0.328 326 F C -0.268 175.373 175.800 -0.264 0.000 1.067 326 F CA -1.385 56.496 58.000 -0.199 0.000 0.969 326 F CB 1.441 40.260 39.000 -0.302 0.000 1.332 326 F HN -0.148 nan 8.300 nan 0.000 0.490 327 C N 0.337 119.361 119.300 -0.459 0.000 2.779 327 C HA 0.746 5.185 4.460 -0.035 0.000 0.314 327 C C -1.479 173.094 174.990 -0.696 0.000 1.231 327 C CA -1.064 57.642 59.018 -0.520 0.000 1.652 327 C CB 1.348 28.560 27.740 -0.879 0.000 2.198 327 C HN 0.601 nan 8.230 nan 0.000 0.483 328 Y N 1.226 121.408 120.300 -0.197 0.000 2.421 328 Y HA 0.625 5.154 4.550 -0.035 0.000 0.339 328 Y C -0.259 175.674 175.900 0.056 0.000 0.996 328 Y CA -0.793 57.274 58.100 -0.055 0.000 1.046 328 Y CB 0.903 39.352 38.460 -0.018 0.000 1.226 328 Y HN 0.355 nan 8.280 nan 0.000 0.445 329 L N 5.258 126.631 121.223 0.251 0.000 2.276 329 L HA 0.535 4.854 4.340 -0.035 0.000 0.286 329 L C -0.816 176.001 176.870 -0.088 0.000 1.024 329 L CA -0.493 54.429 54.840 0.137 0.000 0.826 329 L CB 0.905 43.192 42.059 0.379 0.000 1.211 329 L HN 0.495 nan 8.230 nan 0.000 0.422 330 L N 3.698 124.676 121.223 -0.408 0.000 2.334 330 L HA 0.634 4.953 4.340 -0.035 0.000 0.275 330 L C -0.895 175.418 176.870 -0.929 0.000 1.036 330 L CA -0.378 54.203 54.840 -0.433 0.000 0.807 330 L CB 1.373 43.297 42.059 -0.225 0.000 1.231 330 L HN 0.346 nan 8.230 nan 0.000 0.438 331 F N 0.120 119.866 119.950 -0.340 0.000 2.654 331 F HA 0.442 4.948 4.527 -0.035 0.000 0.308 331 F C -0.448 175.127 175.800 -0.375 0.000 1.108 331 F CA -0.743 57.027 58.000 -0.384 0.000 0.957 331 F CB 1.989 40.589 39.000 -0.666 0.000 1.309 331 F HN 0.357 nan 8.300 nan 0.000 0.446 332 E N 1.703 121.945 120.200 0.070 0.000 2.278 332 E HA 0.687 5.015 4.350 -0.035 0.000 0.272 332 E C -1.865 174.812 176.600 0.128 0.000 0.890 332 E CA -0.386 56.065 56.400 0.085 0.000 0.770 332 E CB 1.596 31.347 29.700 0.084 0.000 1.212 332 E HN 0.751 nan 8.360 nan 0.000 0.415 333 C N 2.845 122.234 119.300 0.148 0.000 2.719 333 C HA 0.330 4.769 4.460 -0.035 0.000 0.327 333 C C 1.274 176.340 174.990 0.127 0.000 1.238 333 C CA -0.562 58.536 59.018 0.134 0.000 1.727 333 C CB 1.782 29.620 27.740 0.164 0.000 2.256 333 C HN 0.900 nan 8.230 nan 0.000 0.489 334 Q N 0.129 119.994 119.800 0.108 0.000 2.269 334 Q HA 0.152 4.471 4.340 -0.035 0.000 0.201 334 Q C -0.032 176.032 176.000 0.107 0.000 0.946 334 Q CA 0.890 56.748 55.803 0.093 0.000 0.877 334 Q CB 0.205 28.983 28.738 0.067 0.000 0.963 334 Q HN 0.538 nan 8.270 nan 0.000 0.472 335 I N 1.585 122.242 120.570 0.146 0.000 2.307 335 I HA 0.090 4.239 4.170 -0.035 0.000 0.287 335 I C 0.656 176.905 176.117 0.220 0.000 1.054 335 I CA 0.183 61.587 61.300 0.173 0.000 1.218 335 I CB 1.131 39.235 38.000 0.175 0.000 1.398 335 I HN 0.021 nan 8.210 nan 0.000 0.475 336 K N 3.422 123.913 120.400 0.151 0.000 2.155 336 K HA -0.023 4.276 4.320 -0.035 0.000 0.203 336 K C 0.583 177.266 176.600 0.139 0.000 1.052 336 K CA 1.000 57.362 56.287 0.125 0.000 0.948 336 K CB 0.427 32.985 32.500 0.096 0.000 0.728 336 K HN 0.568 nan 8.250 nan 0.000 0.448 337 E N 0.193 120.487 120.200 0.158 0.000 2.321 337 E HA 0.293 4.622 4.350 -0.035 0.000 0.281 337 E C -1.754 174.931 176.600 0.141 0.000 0.910 337 E CA -0.412 56.088 56.400 0.167 0.000 0.770 337 E CB 1.456 31.221 29.700 0.109 0.000 1.225 337 E HN -0.020 nan 8.360 nan 0.000 0.417 338 I N 2.224 122.884 120.570 0.150 0.000 2.910 338 I HA 0.410 4.559 4.170 -0.035 0.000 0.310 338 I C 0.163 176.311 176.117 0.052 0.000 1.043 338 I CA -0.609 60.719 61.300 0.047 0.000 1.053 338 I CB 1.888 39.835 38.000 -0.088 0.000 1.242 338 I HN 0.744 nan 8.210 nan 0.000 0.452 339 S N 3.784 119.502 115.700 0.029 0.000 2.589 339 S HA 0.175 4.624 4.470 -0.035 0.000 0.265 339 S C 0.829 175.470 174.600 0.067 0.000 1.342 339 S CA -0.254 57.971 58.200 0.042 0.000 1.005 339 S CB 1.417 64.635 63.200 0.030 0.000 0.909 339 S HN 0.737 nan 8.310 nan 0.000 0.555 340 R N 0.554 121.098 120.500 0.074 0.000 2.062 340 R HA 0.089 4.408 4.340 -0.035 0.000 0.226 340 R C 0.899 177.294 176.300 0.158 0.000 1.125 340 R CA 1.238 57.397 56.100 0.099 0.000 0.966 340 R CB -0.891 29.461 30.300 0.086 0.000 0.861 340 R HN 0.775 nan 8.270 nan 0.000 0.433 341 V N -0.689 119.295 119.914 0.118 0.000 3.003 341 V HA 0.528 4.627 4.120 -0.035 0.000 0.305 341 V C -0.243 176.017 176.094 0.277 0.000 1.078 341 V CA -0.628 61.744 62.300 0.120 0.000 1.083 341 V CB 0.899 32.681 31.823 -0.068 0.000 1.039 341 V HN 0.273 nan 8.190 nan 0.000 0.481 342 F N 0.090 120.151 119.950 0.185 0.000 2.773 342 F HA 0.778 5.284 4.527 -0.035 0.000 0.314 342 F C -0.802 175.155 175.800 0.262 0.000 1.160 342 F CA -1.629 56.478 58.000 0.178 0.000 0.920 342 F CB 1.404 40.449 39.000 0.076 0.000 1.323 342 F HN 0.494 nan 8.300 nan 0.000 0.457 343 R N 1.653 122.426 120.500 0.456 0.000 2.229 343 R HA 0.529 4.848 4.340 -0.035 0.000 0.328 343 R C -0.763 175.848 176.300 0.518 0.000 1.009 343 R CA -0.747 55.565 56.100 0.353 0.000 0.864 343 R CB 1.583 32.054 30.300 0.286 0.000 1.085 343 R HN 0.686 nan 8.270 nan 0.000 0.453 344 R N 3.351 124.073 120.500 0.370 0.000 2.346 344 R HA 0.281 4.600 4.340 -0.035 0.000 0.311 344 R C -0.507 175.889 176.300 0.159 0.000 0.983 344 R CA -0.558 55.744 56.100 0.338 0.000 0.880 344 R CB 1.154 31.622 30.300 0.279 0.000 1.100 344 R HN 0.539 nan 8.270 nan 0.000 0.453 345 M N 4.398 123.895 119.600 -0.172 0.000 2.143 345 M HA 0.273 4.731 4.480 -0.035 0.000 0.348 345 M C -0.165 175.649 176.300 -0.810 0.000 1.375 345 M CA 0.061 54.797 55.300 -0.942 0.000 1.124 345 M CB 0.878 32.878 32.600 -1.001 0.000 1.669 345 M HN 0.837 nan 8.290 nan 0.000 0.469 346 G N 5.274 113.378 108.800 -1.160 0.000 2.532 346 G HA2 0.651 4.589 3.960 -0.035 0.000 0.291 346 G HA3 0.651 4.589 3.960 -0.035 0.000 0.291 346 G C -2.862 171.485 174.900 -0.922 0.000 1.349 346 G CA -1.128 43.017 45.100 -1.591 0.000 1.038 346 G HN 0.522 nan 8.290 nan 0.000 0.518 347 P HA 0.144 nan 4.420 nan 0.000 0.277 347 P C -0.874 176.322 177.300 -0.173 0.000 1.276 347 P CA -0.227 62.663 63.100 -0.350 0.000 0.788 347 P CB 0.843 32.389 31.700 -0.257 0.000 1.114 348 Q N -0.316 119.410 119.800 -0.123 0.000 2.256 348 Q HA 0.161 4.480 4.340 -0.035 0.000 0.254 348 Q C 1.063 177.047 176.000 -0.027 0.000 0.916 348 Q CA -0.352 55.401 55.803 -0.083 0.000 0.932 348 Q CB 0.524 29.150 28.738 -0.186 0.000 1.207 348 Q HN 0.440 nan 8.270 nan 0.000 0.426 349 F N 2.098 122.132 119.950 0.141 0.000 2.214 349 F HA -0.304 4.202 4.527 -0.036 0.000 0.302 349 F C 1.239 177.114 175.800 0.126 0.000 1.063 349 F CA 1.414 59.550 58.000 0.227 0.000 1.319 349 F CB -0.273 38.811 39.000 0.140 0.000 1.046 349 F HN 0.489 nan 8.300 nan 0.000 0.505 350 E N 1.173 120.860 120.200 -0.855 0.000 2.026 350 E HA -0.244 4.085 4.350 -0.035 0.000 0.206 350 E C 0.651 177.144 176.600 -0.178 0.000 1.028 350 E CA 1.773 57.814 56.400 -0.599 0.000 0.845 350 E CB -1.243 28.128 29.700 -0.550 0.000 0.772 350 E HN 0.707 nan 8.360 nan 0.000 0.462 351 D N 1.323 121.640 120.400 -0.139 0.000 2.393 351 D HA -0.032 4.587 4.640 -0.035 0.000 0.232 351 D C 0.833 177.117 176.300 -0.027 0.000 1.192 351 D CA -0.036 53.923 54.000 -0.069 0.000 0.882 351 D CB 0.711 41.463 40.800 -0.079 0.000 1.038 351 D HN 0.305 nan 8.370 nan 0.000 0.499 352 E N 3.059 123.261 120.200 0.004 0.000 2.268 352 E HA -0.270 4.059 4.350 -0.035 0.000 0.195 352 E C 1.725 178.313 176.600 -0.020 0.000 0.995 352 E CA 0.231 56.639 56.400 0.013 0.000 0.836 352 E CB -0.041 29.680 29.700 0.035 0.000 0.763 352 E HN 0.411 nan 8.360 nan 0.000 0.491 353 R N 1.372 121.857 120.500 -0.025 0.000 2.103 353 R HA -0.200 4.119 4.340 -0.035 0.000 0.234 353 R C 1.653 177.929 176.300 -0.039 0.000 1.132 353 R CA 2.643 58.725 56.100 -0.030 0.000 0.925 353 R CB -0.250 30.032 30.300 -0.030 0.000 0.842 353 R HN 0.239 nan 8.270 nan 0.000 0.430 354 N N -0.689 117.981 118.700 -0.049 0.000 2.270 354 N HA -0.074 4.645 4.740 -0.035 0.000 0.181 354 N C 1.612 177.087 175.510 -0.058 0.000 1.016 354 N CA 1.143 54.162 53.050 -0.052 0.000 0.870 354 N CB 0.051 38.493 38.487 -0.075 0.000 0.979 354 N HN -0.006 nan 8.380 nan 0.000 0.431 355 V N 1.355 121.214 119.914 -0.091 0.000 2.324 355 V HA -0.295 3.803 4.120 -0.035 0.000 0.250 355 V C 2.296 178.282 176.094 -0.180 0.000 1.060 355 V CA 1.633 63.823 62.300 -0.183 0.000 1.042 355 V CB -0.485 31.221 31.823 -0.194 0.000 0.650 355 V HN 0.334 nan 8.190 nan 0.000 0.450 356 K N 0.012 120.340 120.400 -0.120 0.000 2.026 356 K HA -0.203 4.096 4.320 -0.035 0.000 0.208 356 K C 2.291 178.841 176.600 -0.084 0.000 1.048 356 K CA 1.551 57.773 56.287 -0.108 0.000 0.929 356 K CB -0.128 32.333 32.500 -0.066 0.000 0.713 356 K HN 0.399 nan 8.250 nan 0.000 0.439 357 K N -0.406 119.968 120.400 -0.045 0.000 2.097 357 K HA -0.162 4.137 4.320 -0.035 0.000 0.206 357 K C 2.011 178.612 176.600 0.001 0.000 1.049 357 K CA 1.303 57.576 56.287 -0.023 0.000 0.933 357 K CB -0.191 32.306 32.500 -0.005 0.000 0.717 357 K HN 0.136 nan 8.250 nan 0.000 0.442 358 F N 1.732 121.581 119.950 -0.167 0.000 2.098 358 F HA -0.102 4.403 4.527 -0.035 0.000 0.294 358 F C 1.818 177.501 175.800 -0.195 0.000 1.107 358 F CA 1.117 59.012 58.000 -0.176 0.000 1.234 358 F CB -0.218 38.651 39.000 -0.219 0.000 1.002 358 F HN -0.134 nan 8.300 nan 0.000 0.472 359 L N 0.138 121.201 121.223 -0.268 0.000 2.083 359 L HA -0.137 4.182 4.340 -0.035 0.000 0.209 359 L C 1.340 178.050 176.870 -0.266 0.000 1.083 359 L CA 1.354 55.968 54.840 -0.376 0.000 0.752 359 L CB -1.247 40.571 42.059 -0.403 0.000 0.899 359 L HN 0.286 nan 8.230 nan 0.000 0.433 360 S N 0.810 116.398 115.700 -0.186 0.000 3.517 360 S HA 0.296 4.744 4.470 -0.035 0.000 0.284 360 S C 0.120 174.638 174.600 -0.136 0.000 1.260 360 S CA -0.368 57.752 58.200 -0.132 0.000 0.975 360 S CB 0.050 63.196 63.200 -0.090 0.000 1.540 360 S HN 0.300 nan 8.310 nan 0.000 0.506 361 R N 2.164 122.570 120.500 -0.156 0.000 2.572 361 R HA 0.137 4.456 4.340 -0.035 0.000 0.273 361 R C -1.371 174.856 176.300 -0.122 0.000 1.168 361 R CA -0.591 55.424 56.100 -0.142 0.000 1.021 361 R CB 0.781 30.964 30.300 -0.195 0.000 1.249 361 R HN 0.715 nan 8.270 nan 0.000 0.423 362 N N 2.663 121.311 118.700 -0.085 0.000 2.297 362 N HA -0.117 4.602 4.740 -0.035 0.000 0.293 362 N C -0.471 174.994 175.510 -0.075 0.000 1.263 362 N CA 0.296 53.304 53.050 -0.070 0.000 1.131 362 N CB -0.024 38.431 38.487 -0.052 0.000 1.491 362 N HN 0.208 nan 8.380 nan 0.000 0.486 363 R N 0.666 121.117 120.500 -0.082 0.000 2.532 363 R HA 0.592 4.911 4.340 -0.035 0.000 0.295 363 R C 0.728 176.984 176.300 -0.073 0.000 0.968 363 R CA -0.522 55.538 56.100 -0.067 0.000 0.916 363 R CB 0.982 31.241 30.300 -0.068 0.000 1.124 363 R HN 0.398 nan 8.270 nan 0.000 0.463 364 A N 3.113 125.873 122.820 -0.100 0.000 1.929 364 A HA -0.009 4.290 4.320 -0.035 0.000 0.216 364 A C 0.996 178.321 177.584 -0.432 0.000 1.176 364 A CA 1.098 52.960 52.037 -0.291 0.000 0.628 364 A CB -0.227 18.533 19.000 -0.400 0.000 0.816 364 A HN 0.711 nan 8.150 nan 0.000 0.444 365 F N -0.776 119.203 119.950 0.048 0.000 2.706 365 F HA 0.238 4.744 4.527 -0.035 0.000 0.308 365 F C 0.628 176.528 175.800 0.167 0.000 1.095 365 F CA 0.388 58.441 58.000 0.088 0.000 1.244 365 F CB 0.461 39.515 39.000 0.090 0.000 1.063 365 F HN 0.324 nan 8.300 nan 0.000 0.582 366 R N 0.964 121.632 120.500 0.279 0.000 1.324 366 R HA -0.126 4.193 4.340 -0.035 0.000 0.410 366 R C -3.208 173.332 176.300 0.401 0.000 1.331 366 R CA -0.304 55.942 56.100 0.244 0.000 1.209 366 R CB -2.181 28.238 30.300 0.198 0.000 3.484 366 R HN 0.040 nan 8.270 nan 0.000 0.489 367 P HA 0.078 nan 4.420 nan 0.000 0.269 367 P C -0.275 177.475 177.300 0.751 0.000 1.217 367 P CA 0.190 63.614 63.100 0.539 0.000 0.783 367 P CB 0.258 32.219 31.700 0.434 0.000 0.898 368 F N -0.798 119.394 119.950 0.403 0.000 2.814 368 F HA 0.747 5.252 4.527 -0.036 0.000 0.353 368 F C -0.575 175.150 175.800 -0.126 0.000 1.177 368 F CA -1.810 56.275 58.000 0.142 0.000 1.036 368 F CB 0.438 39.485 39.000 0.079 0.000 1.455 368 F HN 0.036 nan 8.300 nan 0.000 0.520 369 I N 0.683 121.104 120.570 -0.247 0.000 2.465 369 I HA 0.412 4.561 4.170 -0.035 0.000 0.291 369 I C -1.233 174.815 176.117 -0.115 0.000 1.014 369 I CA -0.440 60.581 61.300 -0.465 0.000 1.093 369 I CB 1.988 39.576 38.000 -0.687 0.000 1.267 369 I HN 0.767 nan 8.210 nan 0.000 0.431 370 E N 7.275 127.447 120.200 -0.046 0.000 2.317 370 E HA 0.246 4.575 4.350 -0.035 0.000 0.270 370 E C -1.140 175.516 176.600 0.092 0.000 0.899 370 E CA -0.505 55.907 56.400 0.021 0.000 0.814 370 E CB 0.815 30.466 29.700 -0.082 0.000 1.296 370 E HN 0.635 nan 8.360 nan 0.000 0.404 371 N N 3.430 122.157 118.700 0.046 0.000 2.699 371 N HA -0.194 4.525 4.740 -0.035 0.000 0.257 371 N C 0.589 176.168 175.510 0.115 0.000 1.077 371 N CA 1.315 54.410 53.050 0.075 0.000 0.702 371 N CB -1.208 37.332 38.487 0.089 0.000 0.886 371 N HN 1.046 nan 8.380 nan 0.000 0.549 372 G N -0.096 108.779 108.800 0.125 0.000 2.205 372 G HA2 -0.378 3.561 3.960 -0.035 0.000 0.269 372 G HA3 -0.378 3.561 3.960 -0.035 0.000 0.269 372 G C 0.121 175.179 174.900 0.263 0.000 0.977 372 G CA 1.277 46.571 45.100 0.323 0.000 0.652 372 G HN 0.923 nan 8.290 nan 0.000 0.539 373 R N -1.762 118.796 120.500 0.096 0.000 2.673 373 R HA 0.571 4.890 4.340 -0.035 0.000 0.281 373 R C -0.645 175.583 176.300 -0.120 0.000 0.991 373 R CA -1.375 54.718 56.100 -0.012 0.000 0.896 373 R CB 1.046 31.275 30.300 -0.119 0.000 1.201 373 R HN 0.079 nan 8.270 nan 0.000 0.457 374 W N 1.357 122.502 121.300 -0.259 0.000 2.150 374 W HA 0.299 4.937 4.660 -0.036 0.000 0.341 374 W C -0.428 175.727 176.519 -0.606 0.000 1.276 374 W CA 0.540 57.727 57.345 -0.263 0.000 1.238 374 W CB 0.546 29.940 29.460 -0.109 0.000 1.128 374 W HN 0.473 nan 8.180 nan 0.000 0.581 375 W N 0.765 121.937 121.300 -0.212 0.000 3.033 375 W HA 0.657 5.296 4.660 -0.036 0.000 0.336 375 W C -0.616 175.855 176.519 -0.079 0.000 1.173 375 W CA -1.104 56.021 57.345 -0.367 0.000 1.185 375 W CB 1.277 30.139 29.460 -0.997 0.000 1.425 375 W HN 0.427 nan 8.180 nan 0.000 0.536 376 A N 1.821 124.852 122.820 0.352 0.000 2.401 376 A HA 0.858 5.157 4.320 -0.035 0.000 0.310 376 A C -1.854 175.783 177.584 0.088 0.000 1.075 376 A CA -0.756 51.421 52.037 0.233 0.000 0.746 376 A CB 0.778 19.834 19.000 0.093 0.000 1.277 376 A HN 0.504 nan 8.150 nan 0.000 0.425 377 F N 0.992 121.082 119.950 0.234 0.000 2.411 377 F HA 0.505 5.010 4.527 -0.036 0.000 0.355 377 F C 0.713 176.453 175.800 -0.100 0.000 1.117 377 F CA 0.190 58.227 58.000 0.063 0.000 1.139 377 F CB 1.493 40.530 39.000 0.061 0.000 1.120 377 F HN 0.684 nan 8.300 nan 0.000 0.493 378 E N 2.309 122.317 120.200 -0.321 0.000 2.281 378 E HA 0.561 4.890 4.350 -0.035 0.000 0.262 378 E C -0.934 175.390 176.600 -0.459 0.000 0.933 378 E CA -0.720 55.337 56.400 -0.571 0.000 0.809 378 E CB 1.236 30.242 29.700 -1.158 0.000 1.242 378 E HN 0.303 nan 8.360 nan 0.000 0.418 379 M N 1.448 120.971 119.600 -0.127 0.000 2.456 379 M HA 0.459 4.918 4.480 -0.035 0.000 0.324 379 M C -0.422 176.006 176.300 0.212 0.000 1.124 379 M CA -0.472 54.879 55.300 0.085 0.000 0.959 379 M CB 1.611 34.262 32.600 0.085 0.000 1.692 379 M HN 0.385 nan 8.290 nan 0.000 0.444 380 R N 1.378 122.000 120.500 0.205 0.000 2.410 380 R HA 0.260 4.578 4.340 -0.035 0.000 0.288 380 R C 0.841 177.074 176.300 -0.111 0.000 1.051 380 R CA -0.637 55.464 56.100 0.002 0.000 1.021 380 R CB 1.242 31.464 30.300 -0.131 0.000 1.032 380 R HN 0.423 nan 8.270 nan 0.000 0.481 381 K N 1.922 122.153 120.400 -0.283 0.000 2.296 381 K HA 0.030 4.329 4.320 -0.035 0.000 0.200 381 K C 0.370 176.973 176.600 0.004 0.000 1.048 381 K CA 0.981 57.206 56.287 -0.103 0.000 0.966 381 K CB -0.031 32.473 32.500 0.006 0.000 0.754 381 K HN 0.404 nan 8.250 nan 0.000 0.466 382 F N -2.147 117.901 119.950 0.164 0.000 2.626 382 F HA 0.418 4.924 4.527 -0.035 0.000 0.311 382 F C 0.656 176.577 175.800 0.201 0.000 1.088 382 F CA -1.131 56.968 58.000 0.166 0.000 0.949 382 F CB 0.944 40.054 39.000 0.185 0.000 1.322 382 F HN -0.172 nan 8.300 nan 0.000 0.461 383 T N -3.301 111.518 114.554 0.443 0.000 2.958 383 T HA 0.262 4.591 4.350 -0.035 0.000 0.256 383 T C 0.516 175.499 174.700 0.472 0.000 0.983 383 T CA 0.703 63.029 62.100 0.376 0.000 0.924 383 T CB -0.229 68.762 68.868 0.204 0.000 1.136 383 T HN 0.963 nan 8.240 nan 0.000 0.506 384 T N -0.579 114.165 114.554 0.317 0.000 2.938 384 T HA 0.574 4.903 4.350 -0.035 0.000 0.285 384 T C -2.364 172.031 174.700 -0.507 0.000 1.028 384 T CA -1.901 60.242 62.100 0.072 0.000 1.005 384 T CB 1.854 70.696 68.868 -0.043 0.000 1.157 384 T HN -0.284 nan 8.240 nan 0.000 0.550 385 P HA 0.059 nan 4.420 nan 0.000 0.219 385 P C 1.042 177.746 177.300 -0.993 0.000 1.150 385 P CA 0.807 63.095 63.100 -1.353 0.000 0.814 385 P CB 0.120 31.383 31.700 -0.728 0.000 0.787 386 E N 0.069 119.740 120.200 -0.882 0.000 2.028 386 E HA -0.163 4.166 4.350 -0.035 0.000 0.191 386 E C 1.964 178.321 176.600 -0.404 0.000 0.988 386 E CA 1.125 57.076 56.400 -0.748 0.000 0.799 386 E CB -0.901 28.464 29.700 -0.558 0.000 0.755 386 E HN 0.326 nan 8.360 nan 0.000 0.447 387 E N 0.040 120.074 120.200 -0.276 0.000 2.114 387 E HA -0.219 4.110 4.350 -0.035 0.000 0.199 387 E C 2.135 178.596 176.600 -0.231 0.000 1.008 387 E CA 1.135 57.464 56.400 -0.117 0.000 0.810 387 E CB -0.365 29.369 29.700 0.058 0.000 0.739 387 E HN 0.393 nan 8.360 nan 0.000 0.456 388 G N 0.492 108.990 108.800 -0.503 0.000 2.402 388 G HA2 -0.217 3.722 3.960 -0.035 0.000 0.216 388 G HA3 -0.217 3.722 3.960 -0.035 0.000 0.216 388 G C 1.712 176.380 174.900 -0.386 0.000 1.162 388 G CA 0.763 45.346 45.100 -0.861 0.000 0.777 388 G HN 0.140 nan 8.290 nan 0.000 0.539 389 V N 0.722 120.467 119.914 -0.282 0.000 2.453 389 V HA -0.075 4.024 4.120 -0.035 0.000 0.247 389 V C 2.737 178.776 176.094 -0.093 0.000 1.048 389 V CA 1.720 63.903 62.300 -0.195 0.000 1.049 389 V CB -0.437 31.316 31.823 -0.116 0.000 0.672 389 V HN 0.364 nan 8.190 nan 0.000 0.457 390 R N 0.204 120.697 120.500 -0.012 0.000 2.117 390 R HA -0.210 4.109 4.340 -0.035 0.000 0.243 390 R C 2.552 178.946 176.300 0.156 0.000 1.143 390 R CA 2.001 58.222 56.100 0.201 0.000 0.968 390 R CB -0.368 29.981 30.300 0.081 0.000 0.863 390 R HN 0.515 nan 8.270 nan 0.000 0.444 391 S N -0.594 115.110 115.700 0.007 0.000 2.371 391 S HA -0.172 4.277 4.470 -0.035 0.000 0.224 391 S C 1.803 176.397 174.600 -0.010 0.000 1.029 391 S CA 0.939 59.159 58.200 0.034 0.000 0.978 391 S CB -0.425 62.805 63.200 0.049 0.000 0.833 391 S HN 0.547 nan 8.310 nan 0.000 0.466 392 Y N 2.096 122.164 120.300 -0.386 0.000 2.109 392 Y HA 0.132 4.660 4.550 -0.035 0.000 0.285 392 Y C 2.503 178.227 175.900 -0.292 0.000 1.131 392 Y CA 1.399 59.161 58.100 -0.563 0.000 1.121 392 Y CB -1.072 36.610 38.460 -1.297 0.000 0.987 392 Y HN 0.294 nan 8.280 nan 0.000 0.495 393 A N -1.241 121.369 122.820 -0.350 0.000 2.125 393 A HA -0.126 4.172 4.320 -0.035 0.000 0.219 393 A C 2.321 179.722 177.584 -0.306 0.000 1.156 393 A CA 1.843 53.553 52.037 -0.545 0.000 0.671 393 A CB -0.857 17.537 19.000 -1.010 0.000 0.794 393 A HN 0.487 nan 8.150 nan 0.000 0.459 394 S N -1.932 113.783 115.700 0.024 0.000 2.439 394 S HA -0.044 4.404 4.470 -0.035 0.000 0.224 394 S C 2.063 176.800 174.600 0.228 0.000 1.029 394 S CA 1.389 59.745 58.200 0.260 0.000 0.946 394 S CB -0.069 63.300 63.200 0.282 0.000 0.797 394 S HN 0.716 nan 8.310 nan 0.000 0.504 395 T N -0.038 114.578 114.554 0.104 0.000 3.010 395 T HA 0.039 4.368 4.350 -0.035 0.000 0.252 395 T C 0.808 175.394 174.700 -0.189 0.000 1.047 395 T CA 0.673 62.806 62.100 0.055 0.000 1.140 395 T CB -0.118 68.810 68.868 0.100 0.000 0.885 395 T HN 0.367 nan 8.240 nan 0.000 0.464 396 H N 0.963 119.749 119.070 -0.474 0.000 2.505 396 H HA 0.271 4.806 4.556 -0.035 0.000 0.289 396 H C 1.555 176.501 175.328 -0.636 0.000 1.052 396 H CA -0.565 55.081 56.048 -0.670 0.000 1.156 396 H CB -0.347 28.795 29.762 -1.034 0.000 1.507 396 H HN 0.526 nan 8.280 nan 0.000 0.548 397 W N 0.048 121.185 121.300 -0.273 0.000 2.290 397 W HA -0.313 4.326 4.660 -0.036 0.000 0.318 397 W C 1.463 177.874 176.519 -0.181 0.000 1.248 397 W CA 1.278 58.469 57.345 -0.257 0.000 1.263 397 W CB -1.158 28.180 29.460 -0.203 0.000 1.147 397 W HN 0.381 nan 8.180 nan 0.000 0.494 398 H N 0.809 119.092 119.070 -1.312 0.000 2.539 398 H HA -0.117 4.418 4.556 -0.035 0.000 0.292 398 H C 1.329 176.389 175.328 -0.447 0.000 1.069 398 H CA 1.992 57.426 56.048 -1.022 0.000 1.244 398 H CB -0.163 28.773 29.762 -1.377 0.000 1.365 398 H HN 0.160 nan 8.280 nan 0.000 0.575 399 T N 0.055 114.443 114.554 -0.278 0.000 3.069 399 T HA 0.176 4.505 4.350 -0.035 0.000 0.252 399 T C 1.341 175.974 174.700 -0.112 0.000 1.053 399 T CA -0.320 61.702 62.100 -0.130 0.000 0.964 399 T CB 0.002 68.844 68.868 -0.044 0.000 1.005 399 T HN 0.239 nan 8.240 nan 0.000 0.532 400 L N 1.971 123.105 121.223 -0.148 0.000 2.862 400 L HA 0.441 4.760 4.340 -0.035 0.000 0.240 400 L C 0.964 177.756 176.870 -0.131 0.000 1.283 400 L CA -0.437 54.335 54.840 -0.114 0.000 1.117 400 L CB -0.888 41.081 42.059 -0.150 0.000 1.444 400 L HN 0.294 nan 8.230 nan 0.000 0.456 401 G N 0.421 109.141 108.800 -0.133 0.000 2.785 401 G HA2 -0.230 3.709 3.960 -0.035 0.000 0.686 401 G HA3 -0.230 3.709 3.960 -0.035 0.000 0.686 401 G C 0.173 174.980 174.900 -0.155 0.000 1.155 401 G CA -0.128 44.894 45.100 -0.131 0.000 0.760 401 G HN 0.262 nan 8.290 nan 0.000 0.624 402 K N 1.174 121.490 120.400 -0.139 0.000 1.988 402 K HA -0.157 4.142 4.320 -0.035 0.000 0.221 402 K C 2.384 178.930 176.600 -0.091 0.000 1.053 402 K CA 2.798 59.006 56.287 -0.131 0.000 0.959 402 K CB -0.315 32.135 32.500 -0.082 0.000 0.728 402 K HN 0.530 nan 8.250 nan 0.000 0.447 403 N N -0.176 118.481 118.700 -0.072 0.000 2.109 403 N HA -0.107 4.611 4.740 -0.035 0.000 0.188 403 N C 1.937 177.408 175.510 -0.066 0.000 1.034 403 N CA 1.543 54.561 53.050 -0.053 0.000 0.846 403 N CB -0.555 37.908 38.487 -0.041 0.000 1.010 403 N HN 0.039 nan 8.380 nan 0.000 0.425 404 V N 1.516 121.375 119.914 -0.091 0.000 2.332 404 V HA -0.181 3.918 4.120 -0.035 0.000 0.248 404 V C 2.530 178.466 176.094 -0.264 0.000 1.055 404 V CA 2.119 64.323 62.300 -0.161 0.000 1.038 404 V CB -1.360 30.362 31.823 -0.168 0.000 0.651 404 V HN 0.372 nan 8.190 nan 0.000 0.450 405 G N -0.678 108.021 108.800 -0.169 0.000 2.442 405 G HA2 -0.264 3.675 3.960 -0.035 0.000 0.219 405 G HA3 -0.264 3.675 3.960 -0.035 0.000 0.219 405 G C 1.471 176.403 174.900 0.053 0.000 1.141 405 G CA 0.993 46.049 45.100 -0.073 0.000 0.763 405 G HN 0.592 nan 8.290 nan 0.000 0.554 406 E N -0.021 120.182 120.200 0.005 0.000 2.208 406 E HA -0.026 4.303 4.350 -0.035 0.000 0.193 406 E C 2.634 179.166 176.600 -0.113 0.000 0.988 406 E CA 0.731 57.103 56.400 -0.046 0.000 0.828 406 E CB -0.012 29.673 29.700 -0.024 0.000 0.763 406 E HN 0.420 nan 8.360 nan 0.000 0.478 407 S N 0.701 116.349 115.700 -0.087 0.000 2.355 407 S HA -0.099 4.350 4.470 -0.035 0.000 0.222 407 S C 1.989 176.567 174.600 -0.037 0.000 1.031 407 S CA 0.691 58.881 58.200 -0.016 0.000 0.993 407 S CB -0.123 63.137 63.200 0.099 0.000 0.859 407 S HN 0.178 nan 8.310 nan 0.000 0.453 408 I N 1.429 121.876 120.570 -0.205 0.000 2.264 408 I HA -0.173 3.976 4.170 -0.035 0.000 0.248 408 I C 2.842 178.915 176.117 -0.074 0.000 1.111 408 I CA 1.329 62.518 61.300 -0.184 0.000 1.382 408 I CB -0.403 37.341 38.000 -0.428 0.000 1.060 408 I HN 0.353 nan 8.210 nan 0.000 0.418 409 R N 1.614 121.973 120.500 -0.235 0.000 2.091 409 R HA -0.218 4.100 4.340 -0.035 0.000 0.238 409 R C 1.997 178.110 176.300 -0.313 0.000 1.136 409 R CA 2.078 57.841 56.100 -0.562 0.000 0.959 409 R CB -0.156 29.404 30.300 -1.233 0.000 0.856 409 R HN 0.574 nan 8.270 nan 0.000 0.437 410 E N -1.821 118.276 120.200 -0.172 0.000 2.442 410 E HA -0.092 4.237 4.350 -0.035 0.000 0.195 410 E C -0.386 176.284 176.600 0.117 0.000 1.030 410 E CA 0.144 56.511 56.400 -0.056 0.000 0.869 410 E CB 0.165 29.836 29.700 -0.049 0.000 0.857 410 E HN 0.399 nan 8.360 nan 0.000 0.505 411 Y N 0.014 120.324 120.300 0.017 0.000 2.458 411 Y HA 0.355 4.884 4.550 -0.035 0.000 0.330 411 Y C -2.213 173.827 175.900 0.235 0.000 1.292 411 Y CA -1.513 56.627 58.100 0.067 0.000 1.262 411 Y CB 0.844 39.337 38.460 0.055 0.000 1.324 411 Y HN 0.053 nan 8.280 nan 0.000 0.468 412 F N 4.637 124.038 119.950 -0.914 0.000 2.704 412 F HA 0.668 5.174 4.527 -0.035 0.000 0.312 412 F C -2.165 173.323 175.800 -0.520 0.000 1.108 412 F CA -0.473 57.097 58.000 -0.718 0.000 1.005 412 F CB 1.110 39.953 39.000 -0.260 0.000 1.277 412 F HN 0.608 nan 8.300 nan 0.000 0.445 413 E N 4.075 124.098 120.200 -0.296 0.000 2.416 413 E HA 0.757 5.085 4.350 -0.035 0.000 0.273 413 E C -1.786 174.872 176.600 0.097 0.000 0.935 413 E CA -1.180 55.094 56.400 -0.210 0.000 0.784 413 E CB 3.201 32.829 29.700 -0.120 0.000 1.301 413 E HN 0.713 nan 8.360 nan 0.000 0.454 414 I N 2.037 122.650 120.570 0.070 0.000 2.378 414 I HA 0.385 4.534 4.170 -0.035 0.000 0.291 414 I C -0.592 175.582 176.117 0.095 0.000 0.992 414 I CA -0.932 60.461 61.300 0.154 0.000 1.154 414 I CB 1.259 39.326 38.000 0.111 0.000 1.315 414 I HN 0.441 nan 8.210 nan 0.000 0.448 415 I N 5.340 125.995 120.570 0.141 0.000 2.406 415 I HA 0.381 4.530 4.170 -0.035 0.000 0.290 415 I C -0.102 176.059 176.117 0.072 0.000 0.999 415 I CA -0.086 61.259 61.300 0.075 0.000 1.124 415 I CB 1.808 39.844 38.000 0.060 0.000 1.289 415 I HN 0.526 nan 8.210 nan 0.000 0.441 416 S N 2.935 118.636 115.700 0.002 0.000 2.759 416 S HA 0.789 5.238 4.470 -0.035 0.000 0.310 416 S C 0.626 175.124 174.600 -0.170 0.000 1.123 416 S CA -0.065 58.116 58.200 -0.031 0.000 0.959 416 S CB 1.612 64.815 63.200 0.005 0.000 1.172 416 S HN 1.020 nan 8.310 nan 0.000 0.539 417 G N 1.700 110.384 108.800 -0.194 0.000 2.629 417 G HA2 -0.333 3.606 3.960 -0.035 0.000 0.335 417 G HA3 -0.333 3.606 3.960 -0.035 0.000 0.335 417 G C 0.730 175.321 174.900 -0.516 0.000 1.347 417 G CA 1.017 45.968 45.100 -0.248 0.000 0.979 417 G HN 0.702 nan 8.290 nan 0.000 0.534 418 E N 0.446 120.554 120.200 -0.154 0.000 2.070 418 E HA -0.147 4.182 4.350 -0.035 0.000 0.197 418 E C 2.407 178.941 176.600 -0.110 0.000 1.004 418 E CA 1.629 58.013 56.400 -0.027 0.000 0.805 418 E CB -0.364 29.374 29.700 0.064 0.000 0.744 418 E HN 0.665 nan 8.360 nan 0.000 0.451 419 K N 0.415 120.749 120.400 -0.110 0.000 2.519 419 K HA -0.084 4.214 4.320 -0.035 0.000 0.196 419 K C 1.964 178.491 176.600 -0.122 0.000 1.041 419 K CA 0.190 56.430 56.287 -0.079 0.000 0.954 419 K CB -0.048 32.423 32.500 -0.048 0.000 0.774 419 K HN 0.015 nan 8.250 nan 0.000 0.480 420 L N -0.767 120.278 121.223 -0.296 0.000 2.298 420 L HA 0.089 4.408 4.340 -0.035 0.000 0.209 420 L C 1.314 178.051 176.870 -0.222 0.000 1.084 420 L CA 1.115 55.777 54.840 -0.298 0.000 0.816 420 L CB 0.023 41.818 42.059 -0.440 0.000 0.967 420 L HN 0.011 nan 8.230 nan 0.000 0.460 421 F N -0.533 119.430 119.950 0.022 0.000 2.802 421 F HA 0.041 4.546 4.527 -0.035 0.000 0.300 421 F C 1.988 177.782 175.800 -0.009 0.000 1.168 421 F CA 0.123 58.123 58.000 0.001 0.000 1.433 421 F CB -0.190 38.814 39.000 0.006 0.000 1.115 421 F HN 0.013 nan 8.300 nan 0.000 0.582 422 K N 0.040 120.503 120.400 0.105 0.000 2.166 422 K HA -0.009 4.290 4.320 -0.035 0.000 0.201 422 K C 0.873 177.491 176.600 0.029 0.000 1.052 422 K CA 0.333 56.658 56.287 0.063 0.000 0.969 422 K CB 0.050 32.572 32.500 0.036 0.000 0.761 422 K HN 0.079 nan 8.250 nan 0.000 0.459 423 E N 1.295 121.504 120.200 0.015 0.000 2.428 423 E HA -0.008 4.321 4.350 -0.035 0.000 0.257 423 E C -2.256 174.283 176.600 -0.101 0.000 1.197 423 E CA -1.388 55.002 56.400 -0.016 0.000 0.974 423 E CB -0.237 29.494 29.700 0.051 0.000 0.976 423 E HN -0.040 nan 8.360 nan 0.000 0.463 424 P HA 0.039 nan 4.420 nan 0.000 0.220 424 P C 0.346 177.458 177.300 -0.313 0.000 1.806 424 P CA 0.222 63.200 63.100 -0.203 0.000 0.976 424 P CB -0.170 31.447 31.700 -0.138 0.000 1.952 425 V N -3.007 116.761 119.914 -0.244 0.000 3.411 425 V HA 0.016 4.114 4.120 -0.035 0.000 0.287 425 V C 1.941 177.986 176.094 -0.082 0.000 1.543 425 V CA 0.695 62.867 62.300 -0.214 0.000 1.028 425 V CB -0.633 31.032 31.823 -0.262 0.000 0.840 425 V HN 0.251 nan 8.190 nan 0.000 0.435 426 T N -0.084 114.449 114.554 -0.035 0.000 2.721 426 T HA -0.265 4.064 4.350 -0.035 0.000 0.268 426 T C 1.965 176.648 174.700 -0.029 0.000 1.038 426 T CA 2.620 64.717 62.100 -0.005 0.000 1.145 426 T CB -0.769 68.096 68.868 -0.005 0.000 0.858 426 T HN 1.048 nan 8.240 nan 0.000 0.459 427 A N 1.953 124.749 122.820 -0.040 0.000 1.858 427 A HA -0.082 4.216 4.320 -0.035 0.000 0.216 427 A C 2.319 179.875 177.584 -0.047 0.000 1.190 427 A CA 1.929 53.943 52.037 -0.038 0.000 0.617 427 A CB -0.806 18.174 19.000 -0.034 0.000 0.827 427 A HN 0.571 nan 8.150 nan 0.000 0.443 428 E N 0.244 120.407 120.200 -0.061 0.000 2.031 428 E HA -0.103 4.226 4.350 -0.035 0.000 0.193 428 E C 1.986 178.546 176.600 -0.067 0.000 0.994 428 E CA 1.038 57.393 56.400 -0.076 0.000 0.800 428 E CB -0.452 29.191 29.700 -0.095 0.000 0.752 428 E HN 0.593 nan 8.360 nan 0.000 0.447 429 L N 0.034 121.229 121.223 -0.046 0.000 1.990 429 L HA -0.287 4.032 4.340 -0.035 0.000 0.213 429 L C 2.457 179.314 176.870 -0.021 0.000 1.072 429 L CA 1.244 56.073 54.840 -0.018 0.000 0.755 429 L CB -0.570 41.513 42.059 0.040 0.000 0.889 429 L HN 0.304 nan 8.230 nan 0.000 0.432 430 C N -0.263 119.021 119.300 -0.027 0.000 2.413 430 C HA -0.193 4.246 4.460 -0.035 0.000 0.276 430 C C 2.800 177.769 174.990 -0.036 0.000 1.236 430 C CA 1.169 60.167 59.018 -0.033 0.000 1.735 430 C CB -0.674 27.044 27.740 -0.037 0.000 2.031 430 C HN 0.541 nan 8.230 nan 0.000 0.474 431 E N 0.722 120.895 120.200 -0.044 0.000 2.085 431 E HA -0.241 4.087 4.350 -0.035 0.000 0.194 431 E C 2.068 178.635 176.600 -0.056 0.000 0.994 431 E CA 1.592 57.960 56.400 -0.053 0.000 0.801 431 E CB -0.558 29.104 29.700 -0.064 0.000 0.743 431 E HN 0.633 nan 8.360 nan 0.000 0.453 432 M N -0.852 118.713 119.600 -0.058 0.000 2.159 432 M HA -0.088 4.371 4.480 -0.035 0.000 0.263 432 M C 1.648 177.930 176.300 -0.029 0.000 1.063 432 M CA 1.488 56.754 55.300 -0.056 0.000 1.110 432 M CB 0.034 32.596 32.600 -0.064 0.000 1.374 432 M HN 0.157 nan 8.290 nan 0.000 0.411 433 M N -0.586 119.002 119.600 -0.019 0.000 2.561 433 M HA 0.179 4.638 4.480 -0.035 0.000 0.238 433 M C 0.995 177.287 176.300 -0.012 0.000 1.131 433 M CA 0.646 55.943 55.300 -0.005 0.000 1.046 433 M CB 0.086 32.688 32.600 0.003 0.000 1.532 433 M HN 0.574 nan 8.290 nan 0.000 0.497 434 G N 1.451 110.236 108.800 -0.024 0.000 2.221 434 G HA2 -0.209 3.730 3.960 -0.035 0.000 0.265 434 G HA3 -0.209 3.730 3.960 -0.035 0.000 0.265 434 G C -0.031 174.855 174.900 -0.023 0.000 1.041 434 G CA -0.239 44.844 45.100 -0.027 0.000 0.807 434 G HN 0.337 nan 8.290 nan 0.000 0.502 435 V N 1.905 121.805 119.914 -0.024 0.000 2.400 435 V HA 0.186 4.285 4.120 -0.035 0.000 0.263 435 V C 1.356 177.438 176.094 -0.020 0.000 1.026 435 V CA 0.802 63.089 62.300 -0.022 0.000 1.077 435 V CB 0.007 31.813 31.823 -0.028 0.000 1.054 435 V HN 0.683 nan 8.190 nan 0.000 0.477 436 K N 3.898 124.288 120.400 -0.016 0.000 2.120 436 K HA 0.691 4.990 4.320 -0.035 0.000 0.245 436 K C -0.473 176.126 176.600 -0.001 0.000 1.024 436 K CA -0.678 55.602 56.287 -0.013 0.000 0.906 436 K CB 0.980 33.473 32.500 -0.012 0.000 1.051 436 K HN 0.538 nan 8.250 nan 0.000 0.491 437 D N 0.000 120.409 120.400 0.015 0.000 6.856 437 D HA 0.000 4.619 4.640 -0.035 0.000 0.175 437 D CA 0.000 54.022 54.000 0.036 0.000 0.868 437 D CB 0.000 40.812 40.800 0.021 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683