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 2x06_1_H DATA FIRST_RESID 2 DATA SEQUENCE ILKPENEKKL IIDVLKKFGV PEEDAKITAD VFVDADLKGF TSHGIGRFPQ DATA SEQUENCE YITALKLGNI NPKPDIKIVK ESPATAVIDG DLGLGQVVGK KAXELAIKKA DATA SEQUENCE KNVGVGVVAT RNANHFGIAG YYSELAXNQD XIGITITNTE PAXAPFGGKE DATA SEQUENCE KILGTNPIAI AFKGNKYKFS LDXATASIAR GKILEALRKK IKIPEGCAVD DATA SEQUENCE KDGKPTTDPA KALEGCILPF GGPKGYGLAL AIEXLSAIGG AEVGTKVKGT DATA SEQUENCE ANPEERCTKG DLFIAINPEF FXGKEEFKRK VDELLDEIKN SEPAEGFEIL DATA SEQUENCE IPGEIEERNK XKRKDGFEID KNLYNQLKEI CNELGLNIED YIE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.995 176.117 -0.204 0.000 1.063 2 I CA 0.000 61.212 61.300 -0.147 0.000 1.566 2 I CB 0.000 37.938 38.000 -0.104 0.000 1.214 3 L N 5.956 126.934 121.223 -0.409 0.000 2.343 3 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 3 L C -0.347 176.222 176.870 -0.503 0.000 0.996 3 L CA -0.399 54.179 54.840 -0.436 0.000 0.831 3 L CB 1.174 42.917 42.059 -0.526 0.000 1.232 3 L HN 0.416 nan 8.230 nan 0.000 0.413 4 K N 6.364 126.638 120.400 -0.210 0.000 2.401 4 K HA 0.307 4.627 4.320 -0.000 0.000 0.278 4 K C -1.801 174.787 176.600 -0.020 0.000 1.018 4 K CA -1.361 54.869 56.287 -0.094 0.000 0.981 4 K CB 0.739 33.221 32.500 -0.030 0.000 0.933 4 K HN 0.373 nan 8.250 nan 0.000 0.477 5 P HA -0.163 nan 4.420 nan 0.000 0.215 5 P C 0.252 177.609 177.300 0.096 0.000 1.157 5 P CA 1.251 64.462 63.100 0.185 0.000 0.868 5 P CB 0.267 32.086 31.700 0.198 0.000 0.788 6 E N -0.318 119.923 120.200 0.068 0.000 2.114 6 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 6 E C 1.758 178.392 176.600 0.057 0.000 1.008 6 E CA 1.390 57.821 56.400 0.052 0.000 0.810 6 E CB -1.326 28.400 29.700 0.043 0.000 0.739 6 E HN 0.269 nan 8.360 nan 0.000 0.456 7 N N 0.431 119.168 118.700 0.062 0.000 2.331 7 N HA -0.138 4.602 4.740 -0.000 0.000 0.180 7 N C 1.599 177.152 175.510 0.072 0.000 1.019 7 N CA 0.953 54.066 53.050 0.106 0.000 0.881 7 N CB -0.093 38.454 38.487 0.099 0.000 0.972 7 N HN 0.386 nan 8.380 nan 0.000 0.435 8 E N 1.028 121.241 120.200 0.021 0.000 2.150 8 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 8 E C 1.683 178.217 176.600 -0.111 0.000 0.985 8 E CA 0.812 57.188 56.400 -0.040 0.000 0.814 8 E CB 0.175 29.913 29.700 0.064 0.000 0.752 8 E HN 0.204 nan 8.360 nan 0.000 0.466 9 K N 0.486 120.861 120.400 -0.043 0.000 2.057 9 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 9 K C 2.068 178.626 176.600 -0.070 0.000 1.050 9 K CA 1.283 57.534 56.287 -0.059 0.000 0.935 9 K CB 0.149 32.648 32.500 -0.002 0.000 0.715 9 K HN -0.008 nan 8.250 nan 0.000 0.439 10 K N 0.420 120.818 120.400 -0.004 0.000 2.155 10 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 10 K C 2.014 178.571 176.600 -0.071 0.000 1.052 10 K CA 0.661 56.982 56.287 0.057 0.000 0.948 10 K CB -0.086 32.539 32.500 0.208 0.000 0.728 10 K HN 0.057 nan 8.250 nan 0.000 0.448 11 L N 1.643 122.676 121.223 -0.317 0.000 2.005 11 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 11 L C 1.938 178.543 176.870 -0.440 0.000 1.072 11 L CA 1.529 55.897 54.840 -0.788 0.000 0.744 11 L CB -0.332 41.282 42.059 -0.742 0.000 0.895 11 L HN 0.059 nan 8.230 nan 0.000 0.433 12 I N -0.743 119.559 120.570 -0.447 0.000 2.286 12 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 12 I C 2.384 178.387 176.117 -0.189 0.000 1.115 12 I CA 1.458 62.432 61.300 -0.544 0.000 1.392 12 I CB -0.218 37.265 38.000 -0.861 0.000 1.065 12 I HN 0.253 nan 8.210 nan 0.000 0.418 13 I N 0.367 120.861 120.570 -0.128 0.000 2.202 13 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 13 I C 2.003 178.137 176.117 0.029 0.000 1.091 13 I CA 1.401 62.687 61.300 -0.022 0.000 1.368 13 I CB -0.413 37.585 38.000 -0.004 0.000 1.058 13 I HN 0.217 nan 8.210 nan 0.000 0.410 14 D N 0.263 120.672 120.400 0.015 0.000 2.144 14 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 14 D C 2.336 178.684 176.300 0.081 0.000 0.978 14 D CA 1.065 55.101 54.000 0.060 0.000 0.833 14 D CB -0.229 40.634 40.800 0.106 0.000 0.961 14 D HN 0.156 nan 8.370 nan 0.000 0.470 15 V N 1.011 120.979 119.914 0.089 0.000 2.323 15 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 15 V C 2.627 178.910 176.094 0.315 0.000 1.041 15 V CA 0.956 63.375 62.300 0.199 0.000 1.025 15 V CB -0.353 31.630 31.823 0.266 0.000 0.656 15 V HN 0.195 nan 8.190 nan 0.000 0.451 16 L N -0.475 120.914 121.223 0.277 0.000 2.056 16 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 16 L C 2.583 179.598 176.870 0.243 0.000 1.078 16 L CA 1.651 56.658 54.840 0.278 0.000 0.749 16 L CB -0.627 41.556 42.059 0.206 0.000 0.901 16 L HN 0.301 nan 8.230 nan 0.000 0.433 17 K N -0.055 120.440 120.400 0.159 0.000 2.103 17 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 17 K C 2.004 178.661 176.600 0.095 0.000 1.048 17 K CA 1.040 57.394 56.287 0.112 0.000 0.930 17 K CB -0.006 32.539 32.500 0.076 0.000 0.716 17 K HN 0.103 nan 8.250 nan 0.000 0.444 18 K N -0.096 120.359 120.400 0.091 0.000 2.360 18 K HA -0.101 4.219 4.320 -0.000 0.000 0.201 18 K C 1.084 177.556 176.600 -0.212 0.000 1.046 18 K CA 1.139 57.388 56.287 -0.064 0.000 0.945 18 K CB 0.018 32.442 32.500 -0.125 0.000 0.750 18 K HN 0.176 nan 8.250 nan 0.000 0.464 19 F N -0.726 119.238 119.950 0.022 0.000 2.653 19 F HA 0.220 4.747 4.527 -0.000 0.000 0.304 19 F C 1.386 177.200 175.800 0.024 0.000 1.092 19 F CA 0.272 58.283 58.000 0.018 0.000 1.279 19 F CB 0.848 39.857 39.000 0.015 0.000 1.044 19 F HN 0.143 nan 8.300 nan 0.000 0.564 20 G N -0.081 108.809 108.800 0.151 0.000 2.195 20 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.224 20 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.224 20 G C 0.103 175.066 174.900 0.106 0.000 0.990 20 G CA -0.100 45.062 45.100 0.103 0.000 0.639 20 G HN 0.051 nan 8.290 nan 0.000 0.514 21 V N 3.174 123.171 119.914 0.137 0.000 2.475 21 V HA 0.257 4.377 4.120 -0.000 0.000 0.292 21 V C -1.064 175.086 176.094 0.092 0.000 1.003 21 V CA -0.425 61.944 62.300 0.116 0.000 1.120 21 V CB 0.477 32.382 31.823 0.137 0.000 0.937 21 V HN 0.218 nan 8.190 nan 0.000 0.476 22 P HA 0.005 nan 4.420 nan 0.000 0.267 22 P C 0.951 178.288 177.300 0.061 0.000 1.201 22 P CA 0.074 63.210 63.100 0.060 0.000 0.775 22 P CB 0.735 32.467 31.700 0.054 0.000 0.854 23 E N 1.239 121.470 120.200 0.052 0.000 2.077 23 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 23 E C 1.430 178.059 176.600 0.048 0.000 0.989 23 E CA 1.095 57.525 56.400 0.049 0.000 0.800 23 E CB -0.015 29.710 29.700 0.042 0.000 0.746 23 E HN 0.371 nan 8.360 nan 0.000 0.452 24 E N 0.784 121.011 120.200 0.046 0.000 2.153 24 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 24 E C 1.598 178.231 176.600 0.055 0.000 0.988 24 E CA 1.004 57.432 56.400 0.046 0.000 0.811 24 E CB -0.154 29.571 29.700 0.041 0.000 0.746 24 E HN 0.331 nan 8.360 nan 0.000 0.466 25 D N 0.219 120.657 120.400 0.062 0.000 2.149 25 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 25 D C 1.790 178.142 176.300 0.086 0.000 0.972 25 D CA 1.357 55.403 54.000 0.077 0.000 0.835 25 D CB -0.219 40.630 40.800 0.081 0.000 0.966 25 D HN 0.158 nan 8.370 nan 0.000 0.476 26 A N 1.072 123.938 122.820 0.077 0.000 1.873 26 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 26 A C 2.001 179.612 177.584 0.044 0.000 1.186 26 A CA 1.310 53.390 52.037 0.071 0.000 0.616 26 A CB -0.353 18.687 19.000 0.067 0.000 0.823 26 A HN 0.094 nan 8.150 nan 0.000 0.442 27 K N -0.393 120.031 120.400 0.040 0.000 2.032 27 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 27 K C 1.840 178.460 176.600 0.034 0.000 1.048 27 K CA 1.668 57.972 56.287 0.030 0.000 0.927 27 K CB -0.476 32.045 32.500 0.035 0.000 0.712 27 K HN 0.531 nan 8.250 nan 0.000 0.441 28 I N 0.968 121.567 120.570 0.049 0.000 2.127 28 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 28 I C 2.317 178.451 176.117 0.027 0.000 1.075 28 I CA 1.487 62.816 61.300 0.047 0.000 1.334 28 I CB -0.570 37.473 38.000 0.071 0.000 1.040 28 I HN 0.210 nan 8.210 nan 0.000 0.405 29 T N 0.769 115.375 114.554 0.086 0.000 2.684 29 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 29 T C 2.046 176.866 174.700 0.200 0.000 1.036 29 T CA 1.605 63.810 62.100 0.176 0.000 1.148 29 T CB -0.468 68.553 68.868 0.254 0.000 0.863 29 T HN 0.504 nan 8.240 nan 0.000 0.436 30 A N 1.889 124.742 122.820 0.054 0.000 1.908 30 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 30 A C 2.136 179.744 177.584 0.039 0.000 1.181 30 A CA 1.986 54.014 52.037 -0.015 0.000 0.627 30 A CB -0.832 18.110 19.000 -0.096 0.000 0.818 30 A HN 0.357 nan 8.150 nan 0.000 0.445 31 D N -0.429 119.965 120.400 -0.010 0.000 2.133 31 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 31 D C 1.949 178.161 176.300 -0.148 0.000 0.997 31 D CA 1.530 55.507 54.000 -0.037 0.000 0.840 31 D CB -0.252 40.545 40.800 -0.004 0.000 0.947 31 D HN 0.242 nan 8.370 nan 0.000 0.452 32 V N 0.059 119.773 119.914 -0.333 0.000 2.667 32 V HA -0.144 3.976 4.120 -0.000 0.000 0.252 32 V C 1.976 177.912 176.094 -0.263 0.000 1.065 32 V CA 0.872 62.843 62.300 -0.547 0.000 1.083 32 V CB -0.491 30.904 31.823 -0.714 0.000 0.692 32 V HN 0.074 nan 8.190 nan 0.000 0.468 33 F N -0.036 119.808 119.950 -0.177 0.000 2.128 33 F HA -0.111 4.416 4.527 -0.000 0.000 0.295 33 F C 2.348 178.091 175.800 -0.095 0.000 1.100 33 F CA 1.643 59.567 58.000 -0.125 0.000 1.260 33 F CB -0.609 38.271 39.000 -0.200 0.000 1.009 33 F HN -0.096 nan 8.300 nan 0.000 0.476 34 V N -0.044 119.932 119.914 0.104 0.000 2.343 34 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 34 V C 2.010 178.099 176.094 -0.009 0.000 1.051 34 V CA 2.247 64.578 62.300 0.052 0.000 1.036 34 V CB -0.593 31.267 31.823 0.061 0.000 0.654 34 V HN 0.266 nan 8.190 nan 0.000 0.451 35 D N 0.118 120.515 120.400 -0.004 0.000 2.116 35 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 35 D C 2.125 178.431 176.300 0.010 0.000 0.998 35 D CA 1.789 55.796 54.000 0.012 0.000 0.836 35 D CB -0.176 40.662 40.800 0.065 0.000 0.951 35 D HN 0.405 nan 8.370 nan 0.000 0.449 36 A N 0.294 123.125 122.820 0.018 0.000 1.873 36 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 36 A C 1.992 179.554 177.584 -0.037 0.000 1.186 36 A CA 1.813 53.915 52.037 0.108 0.000 0.616 36 A CB -0.588 18.483 19.000 0.118 0.000 0.823 36 A HN 0.194 nan 8.150 nan 0.000 0.442 37 D N -0.016 120.284 120.400 -0.166 0.000 2.178 37 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 37 D C 1.919 177.841 176.300 -0.630 0.000 0.980 37 D CA 0.917 54.629 54.000 -0.481 0.000 0.842 37 D CB -0.199 40.165 40.800 -0.727 0.000 0.948 37 D HN 0.431 nan 8.370 nan 0.000 0.472 38 L N 0.391 121.375 121.223 -0.398 0.000 2.156 38 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 38 L C 2.200 178.921 176.870 -0.249 0.000 1.095 38 L CA 0.966 55.635 54.840 -0.285 0.000 0.770 38 L CB -0.064 41.917 42.059 -0.130 0.000 0.914 38 L HN -0.070 nan 8.230 nan 0.000 0.439 39 K N -0.602 119.637 120.400 -0.268 0.000 2.361 39 K HA 0.107 4.427 4.320 -0.000 0.000 0.196 39 K C 1.253 177.496 176.600 -0.595 0.000 1.039 39 K CA 0.653 56.698 56.287 -0.404 0.000 1.001 39 K CB 0.405 32.649 32.500 -0.426 0.000 0.795 39 K HN 0.382 nan 8.250 nan 0.000 0.495 40 G N 1.114 109.637 108.800 -0.461 0.000 2.179 40 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 40 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 40 G C 0.173 174.903 174.900 -0.283 0.000 0.990 40 G CA -0.470 44.413 45.100 -0.361 0.000 0.646 40 G HN 0.269 nan 8.290 nan 0.000 0.517 41 F N 2.784 122.716 119.950 -0.031 0.000 2.668 41 F HA 0.254 4.781 4.527 -0.000 0.000 0.365 41 F C 2.307 178.131 175.800 0.040 0.000 1.165 41 F CA 0.600 58.623 58.000 0.037 0.000 1.344 41 F CB -0.001 39.038 39.000 0.065 0.000 1.658 41 F HN 0.209 nan 8.300 nan 0.000 0.620 42 T N -3.247 111.370 114.554 0.105 0.000 2.897 42 T HA -0.232 4.118 4.350 -0.000 0.000 0.271 42 T C 2.135 176.876 174.700 0.068 0.000 1.084 42 T CA 1.485 63.615 62.100 0.051 0.000 1.123 42 T CB -0.300 68.584 68.868 0.026 0.000 0.865 42 T HN 0.436 nan 8.240 nan 0.000 0.496 43 S N 0.229 115.965 115.700 0.060 0.000 2.607 43 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 43 S C 1.246 175.674 174.600 -0.286 0.000 0.969 43 S CA -0.055 58.091 58.200 -0.090 0.000 0.927 43 S CB -0.598 62.525 63.200 -0.129 0.000 0.772 43 S HN 0.779 nan 8.310 nan 0.000 0.533 44 H N -0.077 119.052 119.070 0.098 0.000 2.662 44 H HA 0.384 4.940 4.556 -0.000 0.000 0.268 44 H C 1.015 176.322 175.328 -0.035 0.000 1.152 44 H CA 0.158 56.253 56.048 0.079 0.000 1.072 44 H CB 0.521 30.353 29.762 0.117 0.000 1.660 44 H HN 0.505 nan 8.280 nan 0.000 0.584 45 G N 0.384 109.244 108.800 0.100 0.000 2.736 45 G HA2 0.217 4.177 3.960 -0.000 0.000 0.229 45 G HA3 0.217 4.177 3.960 -0.000 0.000 0.229 45 G C 1.054 176.140 174.900 0.310 0.000 1.380 45 G CA -0.492 44.690 45.100 0.137 0.000 1.040 45 G HN 0.104 nan 8.290 nan 0.000 0.568 46 I N 0.983 121.748 120.570 0.325 0.000 2.229 46 I HA -0.189 3.981 4.170 -0.000 0.000 0.250 46 I C 2.661 178.903 176.117 0.208 0.000 1.096 46 I CA 2.300 63.729 61.300 0.216 0.000 1.358 46 I CB -0.568 37.517 38.000 0.142 0.000 1.047 46 I HN 0.441 nan 8.210 nan 0.000 0.422 47 G N -0.498 108.408 108.800 0.177 0.000 2.501 47 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 47 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 47 G C 1.852 176.828 174.900 0.126 0.000 1.114 47 G CA 0.612 45.792 45.100 0.133 0.000 0.757 47 G HN 0.409 nan 8.290 nan 0.000 0.559 48 R N -1.072 119.529 120.500 0.168 0.000 2.334 48 R HA 0.165 4.505 4.340 -0.000 0.000 0.216 48 R C 1.634 178.065 176.300 0.219 0.000 0.905 48 R CA -0.432 55.762 56.100 0.156 0.000 1.064 48 R CB -0.156 30.213 30.300 0.114 0.000 1.046 48 R HN 0.326 nan 8.270 nan 0.000 0.508 49 F N 2.407 122.355 119.950 -0.002 0.000 2.134 49 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 49 F C -1.134 174.647 175.800 -0.033 0.000 1.097 49 F CA 0.582 58.486 58.000 -0.160 0.000 1.264 49 F CB -0.898 37.927 39.000 -0.291 0.000 1.001 49 F HN -0.010 nan 8.300 nan 0.000 0.479 50 P HA -0.250 nan 4.420 nan 0.000 0.216 50 P C 1.649 178.909 177.300 -0.067 0.000 1.150 50 P CA 1.973 65.008 63.100 -0.109 0.000 0.843 50 P CB -0.283 31.401 31.700 -0.026 0.000 0.787 51 Q N -1.579 118.248 119.800 0.046 0.000 2.135 51 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 51 Q C 1.746 177.809 176.000 0.105 0.000 0.981 51 Q CA 1.536 57.386 55.803 0.079 0.000 0.856 51 Q CB -0.443 28.369 28.738 0.122 0.000 0.902 51 Q HN 0.213 nan 8.270 nan 0.000 0.425 52 Y N 0.336 120.571 120.300 -0.108 0.000 2.181 52 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 52 Y C 2.205 177.905 175.900 -0.334 0.000 1.146 52 Y CA 0.662 58.675 58.100 -0.143 0.000 1.164 52 Y CB -0.257 38.181 38.460 -0.038 0.000 0.982 52 Y HN 0.187 nan 8.280 nan 0.000 0.515 53 I N -0.587 119.792 120.570 -0.319 0.000 2.142 53 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 53 I C 2.220 178.174 176.117 -0.273 0.000 1.078 53 I CA 1.677 62.708 61.300 -0.449 0.000 1.343 53 I CB -1.806 35.950 38.000 -0.408 0.000 1.046 53 I HN 0.153 nan 8.210 nan 0.000 0.405 54 T N 1.579 116.039 114.554 -0.156 0.000 2.685 54 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 54 T C 1.970 176.611 174.700 -0.099 0.000 1.034 54 T CA 1.986 64.030 62.100 -0.094 0.000 1.149 54 T CB -0.366 68.466 68.868 -0.059 0.000 0.860 54 T HN 0.500 nan 8.240 nan 0.000 0.449 55 A N 0.491 123.238 122.820 -0.121 0.000 1.929 55 A HA 0.167 4.487 4.320 -0.000 0.000 0.216 55 A C 2.311 179.817 177.584 -0.130 0.000 1.176 55 A CA 0.804 52.770 52.037 -0.118 0.000 0.628 55 A CB -0.664 18.250 19.000 -0.144 0.000 0.816 55 A HN 0.461 nan 8.150 nan 0.000 0.444 56 L N -0.623 120.476 121.223 -0.207 0.000 2.046 56 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 56 L C 2.593 179.410 176.870 -0.089 0.000 1.077 56 L CA 1.688 56.394 54.840 -0.223 0.000 0.747 56 L CB -0.301 41.424 42.059 -0.556 0.000 0.896 56 L HN 0.375 nan 8.230 nan 0.000 0.432 57 K N -0.034 120.325 120.400 -0.068 0.000 2.001 57 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 57 K C 1.829 178.443 176.600 0.023 0.000 1.048 57 K CA 1.111 57.430 56.287 0.053 0.000 0.932 57 K CB -0.202 32.337 32.500 0.065 0.000 0.715 57 K HN 0.228 nan 8.250 nan 0.000 0.437 58 L N 0.517 121.733 121.223 -0.011 0.000 2.633 58 L HA 0.001 4.341 4.340 -0.000 0.000 0.235 58 L C 0.974 177.837 176.870 -0.012 0.000 1.163 58 L CA 0.512 55.346 54.840 -0.011 0.000 0.859 58 L CB -0.757 41.288 42.059 -0.023 0.000 0.973 58 L HN 0.526 nan 8.230 nan 0.000 0.451 59 G N 0.340 109.133 108.800 -0.011 0.000 2.198 59 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 59 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 59 G C 0.629 175.517 174.900 -0.020 0.000 1.025 59 G CA 0.444 45.541 45.100 -0.005 0.000 0.769 59 G HN 0.461 nan 8.290 nan 0.000 0.507 60 N N -0.378 118.298 118.700 -0.040 0.000 2.398 60 N HA 0.157 4.897 4.740 -0.000 0.000 0.188 60 N C 0.696 176.169 175.510 -0.062 0.000 1.122 60 N CA 0.549 53.570 53.050 -0.049 0.000 0.866 60 N CB 0.450 38.903 38.487 -0.057 0.000 0.970 60 N HN 0.554 nan 8.380 nan 0.000 0.462 61 I N 1.181 121.711 120.570 -0.066 0.000 2.410 61 I HA 0.128 4.298 4.170 -0.000 0.000 0.286 61 I C -0.254 175.849 176.117 -0.023 0.000 1.009 61 I CA -0.872 60.391 61.300 -0.063 0.000 1.111 61 I CB 1.513 39.450 38.000 -0.106 0.000 1.262 61 I HN -0.212 nan 8.210 nan 0.000 0.443 62 N N 8.884 127.583 118.700 -0.002 0.000 2.401 62 N HA 0.217 4.957 4.740 -0.000 0.000 0.255 62 N C -1.900 173.632 175.510 0.037 0.000 1.110 62 N CA -1.995 51.067 53.050 0.020 0.000 0.949 62 N CB 1.365 39.864 38.487 0.019 0.000 1.110 62 N HN 0.248 nan 8.380 nan 0.000 0.490 63 P HA 0.003 nan 4.420 nan 0.000 0.225 63 P C -0.607 176.736 177.300 0.071 0.000 1.156 63 P CA 1.223 64.370 63.100 0.078 0.000 0.787 63 P CB 0.331 32.099 31.700 0.113 0.000 0.802 64 K N -0.062 120.372 120.400 0.057 0.000 2.842 64 K HA 0.268 4.588 4.320 -0.000 0.000 0.176 64 K C -2.563 174.061 176.600 0.040 0.000 1.080 64 K CA -1.540 54.777 56.287 0.049 0.000 0.954 64 K CB 1.137 33.665 32.500 0.046 0.000 1.203 64 K HN 0.118 nan 8.250 nan 0.000 0.611 65 P HA 0.065 nan 4.420 nan 0.000 0.277 65 P C -0.757 176.561 177.300 0.030 0.000 1.240 65 P CA -0.264 62.856 63.100 0.033 0.000 0.798 65 P CB 0.919 32.640 31.700 0.036 0.000 0.979 66 D N 1.997 122.412 120.400 0.025 0.000 2.524 66 D HA 0.239 4.879 4.640 -0.000 0.000 0.222 66 D C -0.031 176.282 176.300 0.022 0.000 1.142 66 D CA -0.412 53.601 54.000 0.022 0.000 0.973 66 D CB -0.782 40.030 40.800 0.019 0.000 1.025 66 D HN 0.214 nan 8.370 nan 0.000 0.519 67 I N 3.018 123.603 120.570 0.025 0.000 2.452 67 I HA 0.090 4.260 4.170 -0.000 0.000 0.287 67 I C 0.874 177.004 176.117 0.021 0.000 1.079 67 I CA 0.117 61.432 61.300 0.025 0.000 1.387 67 I CB 0.481 38.498 38.000 0.028 0.000 1.404 67 I HN -0.084 nan 8.210 nan 0.000 0.522 68 K N 6.840 127.252 120.400 0.020 0.000 2.259 68 K HA 0.592 4.912 4.320 -0.000 0.000 0.252 68 K C -0.770 175.840 176.600 0.017 0.000 0.936 68 K CA -0.757 55.540 56.287 0.017 0.000 0.810 68 K CB 2.552 35.061 32.500 0.015 0.000 1.143 68 K HN 0.476 nan 8.250 nan 0.000 0.427 69 I N 3.810 124.389 120.570 0.015 0.000 2.281 69 I HA -0.015 4.155 4.170 -0.000 0.000 0.293 69 I C 1.401 177.525 176.117 0.013 0.000 1.085 69 I CA -0.292 61.017 61.300 0.015 0.000 1.257 69 I CB 0.704 38.711 38.000 0.012 0.000 1.430 69 I HN 0.503 nan 8.210 nan 0.000 0.489 70 V N 2.175 122.097 119.914 0.013 0.000 3.235 70 V HA 0.212 4.332 4.120 -0.000 0.000 0.259 70 V C 0.784 176.884 176.094 0.009 0.000 1.133 70 V CA 0.773 63.080 62.300 0.011 0.000 1.128 70 V CB -0.564 31.266 31.823 0.011 0.000 0.757 70 V HN 0.641 nan 8.190 nan 0.000 0.469 71 K N 0.216 120.622 120.400 0.010 0.000 2.525 71 K HA 0.641 4.961 4.320 -0.000 0.000 0.254 71 K C -1.265 175.340 176.600 0.008 0.000 0.934 71 K CA -0.399 55.893 56.287 0.008 0.000 0.802 71 K CB 2.889 35.394 32.500 0.008 0.000 1.295 71 K HN 0.442 nan 8.250 nan 0.000 0.433 72 E N 1.157 121.360 120.200 0.005 0.000 2.375 72 E HA 0.440 4.790 4.350 -0.000 0.000 0.280 72 E C -1.876 174.724 176.600 0.000 0.000 0.972 72 E CA -0.496 55.906 56.400 0.004 0.000 0.782 72 E CB 1.973 31.675 29.700 0.004 0.000 1.229 72 E HN 0.649 nan 8.360 nan 0.000 0.439 73 S N 1.600 117.298 115.700 -0.003 0.000 2.615 73 S HA 0.453 4.923 4.470 -0.000 0.000 0.269 73 S C -2.530 172.063 174.600 -0.012 0.000 1.161 73 S CA -1.047 57.148 58.200 -0.007 0.000 0.817 73 S CB 1.459 64.654 63.200 -0.008 0.000 1.131 73 S HN 0.318 nan 8.310 nan 0.000 0.467 74 P HA 0.035 nan 4.420 nan 0.000 0.218 74 P C 0.927 178.204 177.300 -0.037 0.000 1.146 74 P CA 2.082 65.167 63.100 -0.025 0.000 0.813 74 P CB -0.044 31.639 31.700 -0.028 0.000 0.778 75 A N -2.292 120.507 122.820 -0.035 0.000 2.456 75 A HA 0.328 4.648 4.320 -0.000 0.000 0.237 75 A C 0.784 178.354 177.584 -0.023 0.000 1.217 75 A CA 0.698 52.709 52.037 -0.043 0.000 0.962 75 A CB 0.009 18.977 19.000 -0.054 0.000 1.079 75 A HN 0.288 nan 8.150 nan 0.000 0.536 76 T N -3.586 110.961 114.554 -0.012 0.000 2.864 76 T HA 0.803 5.153 4.350 -0.000 0.000 0.299 76 T C -0.715 173.989 174.700 0.007 0.000 1.166 76 T CA -0.102 61.999 62.100 0.001 0.000 1.007 76 T CB 1.716 70.585 68.868 0.001 0.000 1.219 76 T HN 1.444 nan 8.240 nan 0.000 0.506 77 A N 0.716 123.547 122.820 0.017 0.000 2.612 77 A HA 0.759 5.079 4.320 -0.000 0.000 0.293 77 A C -1.502 176.100 177.584 0.030 0.000 1.075 77 A CA -0.784 51.265 52.037 0.020 0.000 0.680 77 A CB 1.620 20.632 19.000 0.020 0.000 1.279 77 A HN 1.122 nan 8.150 nan 0.000 0.411 78 V N 1.532 121.462 119.914 0.026 0.000 2.604 78 V HA 0.576 4.696 4.120 -0.000 0.000 0.305 78 V C -0.615 175.498 176.094 0.032 0.000 1.043 78 V CA -0.307 62.012 62.300 0.031 0.000 0.888 78 V CB 1.692 33.527 31.823 0.020 0.000 0.995 78 V HN 0.707 nan 8.190 nan 0.000 0.429 79 I N 3.199 123.795 120.570 0.043 0.000 2.436 79 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 79 I C -0.588 175.552 176.117 0.037 0.000 1.010 79 I CA -0.368 60.956 61.300 0.040 0.000 1.098 79 I CB 1.920 39.949 38.000 0.048 0.000 1.266 79 I HN 0.612 nan 8.210 nan 0.000 0.434 80 D N 4.799 125.215 120.400 0.027 0.000 2.280 80 D HA 0.170 4.810 4.640 -0.000 0.000 0.243 80 D C 0.918 177.234 176.300 0.027 0.000 1.129 80 D CA -0.089 53.925 54.000 0.024 0.000 0.848 80 D CB 2.199 43.009 40.800 0.017 0.000 1.107 80 D HN 0.795 nan 8.370 nan 0.000 0.471 81 G N 2.640 111.457 108.800 0.029 0.000 2.511 81 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 81 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 81 G C 0.811 175.726 174.900 0.026 0.000 1.133 81 G CA 0.244 45.364 45.100 0.033 0.000 0.792 81 G HN 0.726 nan 8.290 nan 0.000 0.539 82 D N -1.235 119.177 120.400 0.019 0.000 2.870 82 D HA -0.192 4.448 4.640 -0.000 0.000 0.228 82 D C 1.120 177.428 176.300 0.013 0.000 1.147 82 D CA 0.811 54.820 54.000 0.016 0.000 0.757 82 D CB -1.503 39.308 40.800 0.019 0.000 1.091 82 D HN 0.387 nan 8.370 nan 0.000 0.429 83 L N -3.326 117.902 121.223 0.008 0.000 4.232 83 L HA -0.212 4.128 4.340 -0.000 0.000 0.415 83 L C 1.282 178.155 176.870 0.004 0.000 1.168 83 L CA 0.572 55.412 54.840 -0.001 0.000 0.966 83 L CB -1.802 40.253 42.059 -0.007 0.000 2.052 83 L HN 0.439 nan 8.230 nan 0.000 0.887 84 G N -0.048 108.764 108.800 0.021 0.000 2.599 84 G HA2 0.494 4.454 3.960 -0.000 0.000 0.264 84 G HA3 0.494 4.454 3.960 -0.000 0.000 0.264 84 G C 0.087 175.013 174.900 0.045 0.000 1.200 84 G CA -0.738 44.383 45.100 0.036 0.000 0.896 84 G HN 0.118 nan 8.290 nan 0.000 0.536 85 L N 0.970 122.237 121.223 0.073 0.000 2.601 85 L HA 0.026 4.366 4.340 -0.000 0.000 0.277 85 L C 2.096 179.047 176.870 0.134 0.000 1.219 85 L CA 0.376 55.286 54.840 0.117 0.000 0.915 85 L CB 0.366 42.536 42.059 0.185 0.000 1.160 85 L HN 0.752 nan 8.230 nan 0.000 0.494 86 G N 1.951 110.839 108.800 0.147 0.000 2.442 86 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 86 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 86 G C 1.317 176.366 174.900 0.247 0.000 1.141 86 G CA 0.521 45.732 45.100 0.186 0.000 0.763 86 G HN 0.707 nan 8.290 nan 0.000 0.554 87 Q N 0.073 120.037 119.800 0.273 0.000 2.096 87 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 87 Q C 2.841 178.965 176.000 0.206 0.000 0.982 87 Q CA 1.410 57.374 55.803 0.270 0.000 0.850 87 Q CB -0.695 28.157 28.738 0.191 0.000 0.901 87 Q HN 0.392 nan 8.270 nan 0.000 0.422 88 V N -0.412 119.597 119.914 0.158 0.000 2.270 88 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 88 V C 2.153 178.294 176.094 0.079 0.000 1.043 88 V CA 1.464 63.831 62.300 0.112 0.000 1.014 88 V CB -0.700 31.183 31.823 0.100 0.000 0.645 88 V HN 0.176 nan 8.190 nan 0.000 0.447 89 V N 1.182 121.143 119.914 0.077 0.000 2.287 89 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 89 V C 2.688 178.773 176.094 -0.015 0.000 1.053 89 V CA 2.324 64.653 62.300 0.048 0.000 1.027 89 V CB -1.599 30.269 31.823 0.076 0.000 0.646 89 V HN 0.611 nan 8.190 nan 0.000 0.447 90 G N -0.167 108.627 108.800 -0.010 0.000 2.446 90 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.217 90 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.217 90 G C 1.618 176.266 174.900 -0.420 0.000 1.168 90 G CA 1.318 46.228 45.100 -0.317 0.000 0.771 90 G HN 0.523 nan 8.290 nan 0.000 0.551 91 K N 0.614 121.034 120.400 0.035 0.000 2.057 91 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 91 K C 2.376 178.931 176.600 -0.075 0.000 1.049 91 K CA 1.694 58.028 56.287 0.077 0.000 0.931 91 K CB -0.231 32.370 32.500 0.169 0.000 0.714 91 K HN 0.302 nan 8.250 nan 0.000 0.440 92 K N 0.410 120.770 120.400 -0.067 0.000 2.009 92 K HA -0.096 4.224 4.320 -0.000 0.000 0.210 92 K C 0.699 177.220 176.600 -0.132 0.000 1.049 92 K CA 1.096 57.343 56.287 -0.066 0.000 0.929 92 K CB -0.395 32.089 32.500 -0.025 0.000 0.714 92 K HN 0.279 nan 8.250 nan 0.000 0.440 96 L N 2.012 123.204 121.223 -0.052 0.000 2.179 96 L HA 0.235 4.575 4.340 -0.000 0.000 0.208 96 L C 2.173 179.033 176.870 -0.017 0.000 1.096 96 L CA 2.236 57.059 54.840 -0.028 0.000 0.779 96 L CB -0.438 41.608 42.059 -0.022 0.000 0.922 96 L HN 0.146 nan 8.230 nan 0.000 0.443 97 A N -0.048 122.763 122.820 -0.015 0.000 1.902 97 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 97 A C 2.264 179.848 177.584 0.001 0.000 1.181 97 A CA 2.111 54.155 52.037 0.011 0.000 0.623 97 A CB -0.843 18.190 19.000 0.054 0.000 0.818 97 A HN 0.491 nan 8.150 nan 0.000 0.443 98 I N -0.496 120.070 120.570 -0.006 0.000 2.226 98 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 98 I C 2.555 178.669 176.117 -0.004 0.000 1.100 98 I CA 1.834 63.133 61.300 -0.002 0.000 1.374 98 I CB -0.208 37.788 38.000 -0.006 0.000 1.057 98 I HN 0.398 nan 8.210 nan 0.000 0.413 99 K N 1.474 121.870 120.400 -0.007 0.000 2.057 99 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 99 K C 2.077 178.670 176.600 -0.012 0.000 1.049 99 K CA 1.509 57.794 56.287 -0.004 0.000 0.931 99 K CB 0.056 32.554 32.500 -0.004 0.000 0.714 99 K HN 0.226 nan 8.250 nan 0.000 0.440 100 K N -0.035 120.351 120.400 -0.023 0.000 2.062 100 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 100 K C 2.160 178.710 176.600 -0.085 0.000 1.051 100 K CA 1.047 57.308 56.287 -0.043 0.000 0.941 100 K CB -0.105 32.373 32.500 -0.036 0.000 0.719 100 K HN 0.187 nan 8.250 nan 0.000 0.440 101 A N 2.602 125.377 122.820 -0.075 0.000 1.972 101 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 101 A C 1.997 179.508 177.584 -0.123 0.000 1.169 101 A CA 1.912 53.877 52.037 -0.121 0.000 0.635 101 A CB -0.471 18.498 19.000 -0.051 0.000 0.810 101 A HN 0.413 nan 8.150 nan 0.000 0.446 102 K N -0.284 120.106 120.400 -0.016 0.000 2.148 102 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 102 K C 1.394 178.069 176.600 0.126 0.000 1.050 102 K CA 1.724 58.061 56.287 0.084 0.000 0.942 102 K CB -0.441 32.102 32.500 0.072 0.000 0.724 102 K HN 0.570 nan 8.250 nan 0.000 0.446 103 N N 0.465 119.172 118.700 0.011 0.000 2.251 103 N HA -0.077 4.663 4.740 -0.000 0.000 0.181 103 N C 1.237 176.725 175.510 -0.037 0.000 1.019 103 N CA 1.331 54.404 53.050 0.037 0.000 0.862 103 N CB 0.517 39.006 38.487 0.003 0.000 0.992 103 N HN 0.212 nan 8.380 nan 0.000 0.429 104 V N -5.040 114.655 119.914 -0.364 0.000 3.398 104 V HA 0.649 4.769 4.120 -0.000 0.000 0.298 104 V C 0.971 176.367 176.094 -1.163 0.000 1.496 104 V CA 0.131 62.090 62.300 -0.568 0.000 1.044 104 V CB 0.334 32.006 31.823 -0.251 0.000 0.880 104 V HN 0.298 nan 8.190 nan 0.000 0.443 105 G N 0.006 107.935 108.800 -1.452 0.000 2.284 105 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 105 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 105 G C 0.105 174.807 174.900 -0.331 0.000 1.009 105 G CA 0.517 44.897 45.100 -1.199 0.000 0.625 105 G HN 1.665 nan 8.290 nan 0.000 0.501 106 V N -0.031 119.734 119.914 -0.248 0.000 3.000 106 V HA 0.825 4.945 4.120 -0.000 0.000 0.300 106 V C -0.406 175.642 176.094 -0.077 0.000 1.251 106 V CA 0.614 62.864 62.300 -0.085 0.000 0.972 106 V CB 1.896 33.711 31.823 -0.012 0.000 1.065 106 V HN 1.619 nan 8.190 nan 0.000 0.431 107 G N 4.175 112.955 108.800 -0.034 0.000 2.666 107 G HA2 0.640 4.600 3.960 -0.000 0.000 0.303 107 G HA3 0.640 4.600 3.960 -0.000 0.000 0.303 107 G C -1.637 173.273 174.900 0.018 0.000 1.412 107 G CA -0.510 44.580 45.100 -0.015 0.000 0.979 107 G HN 1.027 nan 8.290 nan 0.000 0.507 108 V N 2.626 122.553 119.914 0.021 0.000 2.407 108 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 108 V C -0.431 175.696 176.094 0.055 0.000 1.018 108 V CA -0.690 61.634 62.300 0.040 0.000 0.842 108 V CB 1.568 33.403 31.823 0.020 0.000 0.996 108 V HN 0.556 nan 8.190 nan 0.000 0.426 109 V N 4.339 124.316 119.914 0.105 0.000 2.407 109 V HA 0.778 4.898 4.120 -0.000 0.000 0.291 109 V C 0.346 176.541 176.094 0.169 0.000 1.018 109 V CA -0.502 61.873 62.300 0.126 0.000 0.842 109 V CB 1.717 33.618 31.823 0.129 0.000 0.996 109 V HN 0.943 nan 8.190 nan 0.000 0.426 110 A N 3.723 126.602 122.820 0.098 0.000 2.306 110 A HA 0.901 5.221 4.320 -0.000 0.000 0.314 110 A C 0.293 177.930 177.584 0.089 0.000 1.164 110 A CA -0.272 51.805 52.037 0.067 0.000 0.822 110 A CB 1.184 20.196 19.000 0.020 0.000 1.130 110 A HN 0.932 nan 8.150 nan 0.000 0.496 111 T N -0.454 114.149 114.554 0.082 0.000 2.908 111 T HA 0.791 5.141 4.350 -0.000 0.000 0.290 111 T C -0.419 174.301 174.700 0.033 0.000 1.034 111 T CA -0.867 61.286 62.100 0.087 0.000 1.010 111 T CB 1.402 70.367 68.868 0.163 0.000 1.068 111 T HN 1.050 nan 8.240 nan 0.000 0.481 112 R N 1.133 121.650 120.500 0.028 0.000 2.771 112 R HA 0.722 5.062 4.340 -0.000 0.000 0.274 112 R C -0.544 175.762 176.300 0.010 0.000 0.987 112 R CA -0.897 55.207 56.100 0.007 0.000 0.908 112 R CB 0.495 30.797 30.300 0.003 0.000 1.213 112 R HN 0.581 nan 8.270 nan 0.000 0.468 113 N N -0.899 117.800 118.700 -0.002 0.000 2.815 113 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 113 N C -1.733 173.780 175.510 0.004 0.000 1.110 113 N CA 1.022 54.072 53.050 -0.001 0.000 0.699 113 N CB -0.888 37.601 38.487 0.004 0.000 1.040 113 N HN 0.876 nan 8.380 nan 0.000 0.555 114 A N -0.433 122.387 122.820 0.001 0.000 2.435 114 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 114 A C 0.147 177.722 177.584 -0.014 0.000 1.147 114 A CA -0.689 51.355 52.037 0.011 0.000 0.775 114 A CB 1.050 20.076 19.000 0.044 0.000 1.340 114 A HN 0.248 nan 8.150 nan 0.000 0.427 115 N N 0.644 119.339 118.700 -0.008 0.000 2.458 115 N HA 0.137 4.877 4.740 -0.000 0.000 0.271 115 N C -0.333 175.173 175.510 -0.007 0.000 1.210 115 N CA -0.396 52.636 53.050 -0.029 0.000 0.978 115 N CB 0.377 38.816 38.487 -0.080 0.000 1.206 115 N HN 0.857 nan 8.380 nan 0.000 0.536 116 H N 1.460 120.462 119.070 -0.112 0.000 3.152 116 H HA -0.132 4.424 4.556 -0.000 0.000 0.319 116 H C 0.127 175.502 175.328 0.078 0.000 0.994 116 H CA 0.717 56.703 56.048 -0.103 0.000 1.370 116 H CB 0.284 30.033 29.762 -0.023 0.000 1.322 116 H HN 0.514 nan 8.280 nan 0.000 0.590 117 F N 2.921 122.589 119.950 -0.471 0.000 2.678 117 F HA 0.412 4.939 4.527 0.000 0.000 0.305 117 F C 1.025 176.665 175.800 -0.265 0.000 1.090 117 F CA -0.195 57.675 58.000 -0.217 0.000 1.272 117 F CB -0.634 38.303 39.000 -0.104 0.000 1.060 117 F HN 0.892 nan 8.300 nan 0.000 0.576 118 G N 2.413 110.987 108.800 -0.378 0.000 2.503 118 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.235 118 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.235 118 G C -0.353 174.538 174.900 -0.015 0.000 1.179 118 G CA -0.281 44.732 45.100 -0.145 0.000 0.944 118 G HN 0.902 nan 8.290 nan 0.000 0.580 119 I N -0.727 119.788 120.570 -0.091 0.000 2.395 119 I HA 0.716 4.886 4.170 -0.000 0.000 0.289 119 I C 1.446 177.518 176.117 -0.074 0.000 1.023 119 I CA 0.106 61.288 61.300 -0.196 0.000 1.350 119 I CB 1.455 39.289 38.000 -0.276 0.000 1.409 119 I HN 1.222 nan 8.210 nan 0.000 0.507 120 A N 4.859 127.664 122.820 -0.025 0.000 1.972 120 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 120 A C 2.120 179.714 177.584 0.018 0.000 1.169 120 A CA 1.708 53.757 52.037 0.019 0.000 0.635 120 A CB -1.285 17.759 19.000 0.073 0.000 0.810 120 A HN 1.038 nan 8.150 nan 0.000 0.446 121 G N -1.812 106.947 108.800 -0.068 0.000 2.448 121 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 121 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 121 G C 1.436 176.296 174.900 -0.067 0.000 1.127 121 G CA 1.145 46.213 45.100 -0.052 0.000 0.766 121 G HN 0.655 nan 8.290 nan 0.000 0.552 122 Y N 0.582 120.712 120.300 -0.283 0.000 2.181 122 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 122 Y C 2.437 178.067 175.900 -0.449 0.000 1.146 122 Y CA 1.616 59.459 58.100 -0.427 0.000 1.164 122 Y CB -0.144 37.910 38.460 -0.678 0.000 0.982 122 Y HN 0.299 nan 8.280 nan 0.000 0.515 123 Y N -0.291 119.975 120.300 -0.058 0.000 2.184 123 Y HA -0.163 4.387 4.550 -0.000 0.000 0.290 123 Y C 2.884 178.727 175.900 -0.095 0.000 1.129 123 Y CA 1.349 59.389 58.100 -0.100 0.000 1.144 123 Y CB -0.842 37.628 38.460 0.016 0.000 0.995 123 Y HN 0.168 nan 8.280 nan 0.000 0.513 124 S N -0.195 115.567 115.700 0.103 0.000 2.481 124 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 124 S C 1.481 176.081 174.600 -0.000 0.000 0.996 124 S CA 1.019 59.264 58.200 0.075 0.000 0.942 124 S CB -0.311 62.949 63.200 0.100 0.000 0.768 124 S HN 0.505 nan 8.310 nan 0.000 0.520 125 E N 1.124 121.269 120.200 -0.092 0.000 2.285 125 E HA 0.101 4.451 4.350 -0.000 0.000 0.194 125 E C 1.743 178.244 176.600 -0.164 0.000 0.997 125 E CA 0.476 56.801 56.400 -0.124 0.000 0.845 125 E CB -0.288 29.313 29.700 -0.165 0.000 0.782 125 E HN 0.514 nan 8.360 nan 0.000 0.491 126 L N 0.975 122.052 121.223 -0.244 0.000 2.083 126 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 126 L C 1.559 178.379 176.870 -0.084 0.000 1.083 126 L CA 0.347 55.062 54.840 -0.209 0.000 0.752 126 L CB -0.534 41.384 42.059 -0.235 0.000 0.899 126 L HN 0.061 nan 8.230 nan 0.000 0.433 130 Q N 1.062 120.877 119.800 0.025 0.000 2.198 130 Q HA 0.200 4.540 4.340 -0.000 0.000 0.209 130 Q C -0.602 175.431 176.000 0.055 0.000 0.848 130 Q CA 0.331 56.153 55.803 0.032 0.000 0.974 130 Q CB 0.226 28.977 28.738 0.022 0.000 1.115 130 Q HN 0.239 nan 8.270 nan 0.000 0.494 134 G N 6.583 115.471 108.800 0.148 0.000 2.379 134 G HA2 0.884 4.844 3.960 -0.000 0.000 0.327 134 G HA3 0.884 4.844 3.960 -0.000 0.000 0.327 134 G C -0.991 173.991 174.900 0.136 0.000 1.145 134 G CA -0.471 44.702 45.100 0.122 0.000 0.905 134 G HN 0.452 nan 8.290 nan 0.000 0.466 135 I N 1.158 121.798 120.570 0.116 0.000 2.569 135 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 135 I C -0.555 175.608 176.117 0.077 0.000 1.088 135 I CA -0.586 60.771 61.300 0.095 0.000 1.047 135 I CB 2.870 40.911 38.000 0.068 0.000 1.237 135 I HN 0.310 nan 8.210 nan 0.000 0.421 136 T N 6.729 121.310 114.554 0.045 0.000 2.916 136 T HA 0.739 5.089 4.350 -0.000 0.000 0.298 136 T C -0.611 174.056 174.700 -0.054 0.000 1.031 136 T CA -0.491 61.590 62.100 -0.033 0.000 0.993 136 T CB 1.970 70.868 68.868 0.049 0.000 1.045 136 T HN 0.568 nan 8.240 nan 0.000 0.454 137 I N -0.832 119.657 120.570 -0.134 0.000 2.994 137 I HA 0.936 5.106 4.170 -0.000 0.000 0.306 137 I C -0.996 175.049 176.117 -0.120 0.000 1.195 137 I CA -0.794 60.458 61.300 -0.079 0.000 1.001 137 I CB 2.710 40.667 38.000 -0.072 0.000 1.244 137 I HN 0.628 nan 8.210 nan 0.000 0.437 138 T N 1.677 116.170 114.554 -0.102 0.000 2.802 138 T HA 0.405 4.755 4.350 -0.000 0.000 0.311 138 T C -1.483 173.132 174.700 -0.142 0.000 1.405 138 T CA -0.747 61.243 62.100 -0.184 0.000 1.016 138 T CB 1.884 70.519 68.868 -0.389 0.000 1.352 138 T HN 1.058 nan 8.240 nan 0.000 0.498 139 N N 0.413 119.029 118.700 -0.141 0.000 2.671 139 N HA 0.797 5.537 4.740 -0.000 0.000 0.303 139 N C -0.945 174.508 175.510 -0.095 0.000 1.277 139 N CA -0.737 52.258 53.050 -0.092 0.000 0.933 139 N CB 2.106 40.557 38.487 -0.061 0.000 1.190 139 N HN 0.483 nan 8.380 nan 0.000 0.600 140 T N -0.515 114.007 114.554 -0.052 0.000 2.853 140 T HA 0.144 4.494 4.350 -0.000 0.000 0.311 140 T C -1.298 173.391 174.700 -0.019 0.000 1.307 140 T CA -0.610 61.469 62.100 -0.034 0.000 1.019 140 T CB 1.715 70.577 68.868 -0.010 0.000 1.264 140 T HN 0.493 nan 8.240 nan 0.000 0.497 141 E N 2.092 122.283 120.200 -0.015 0.000 2.492 141 E HA 0.055 4.405 4.350 -0.000 0.000 0.266 141 E C -2.317 174.284 176.600 0.001 0.000 1.047 141 E CA -1.019 55.375 56.400 -0.009 0.000 0.968 141 E CB 0.060 29.754 29.700 -0.011 0.000 0.960 141 E HN 0.215 nan 8.360 nan 0.000 0.452 142 P HA -0.044 nan 4.420 nan 0.000 0.265 142 P C -1.115 176.194 177.300 0.015 0.000 1.187 142 P CA 0.640 63.747 63.100 0.012 0.000 0.766 142 P CB 0.755 32.460 31.700 0.009 0.000 0.820 146 P HA 0.269 nan 4.420 nan 0.000 0.269 146 P C -0.258 176.726 177.300 -0.526 0.000 1.211 146 P CA 0.096 62.987 63.100 -0.349 0.000 0.781 146 P CB 0.159 31.748 31.700 -0.185 0.000 0.877 147 F N 1.737 120.955 119.950 -1.220 0.000 2.571 147 F HA 0.323 4.850 4.527 -0.000 0.000 0.384 147 F C 1.404 176.985 175.800 -0.366 0.000 1.058 147 F CA 1.473 59.093 58.000 -0.633 0.000 1.200 147 F CB -0.439 38.232 39.000 -0.549 0.000 1.077 147 F HN 0.629 nan 8.300 nan 0.000 0.558 148 G N 3.559 111.923 108.800 -0.727 0.000 2.132 148 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.234 148 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.234 148 G C 0.115 174.864 174.900 -0.251 0.000 0.989 148 G CA -0.180 44.639 45.100 -0.469 0.000 0.676 148 G HN 1.315 nan 8.290 nan 0.000 0.522 149 G N -0.832 107.826 108.800 -0.236 0.000 2.600 149 G HA2 0.734 4.694 3.960 -0.000 0.000 0.303 149 G HA3 0.734 4.694 3.960 -0.000 0.000 0.303 149 G C 0.435 175.261 174.900 -0.124 0.000 1.253 149 G CA 0.020 45.033 45.100 -0.145 0.000 0.974 149 G HN 0.790 nan 8.290 nan 0.000 0.483 150 K N -1.033 119.318 120.400 -0.082 0.000 2.438 150 K HA 0.315 4.635 4.320 -0.000 0.000 0.206 150 K C 0.165 176.739 176.600 -0.043 0.000 1.081 150 K CA -0.215 56.033 56.287 -0.065 0.000 1.053 150 K CB 1.152 33.618 32.500 -0.057 0.000 0.908 150 K HN 0.396 nan 8.250 nan 0.000 0.556 151 E N 2.081 122.259 120.200 -0.037 0.000 2.191 151 E HA 0.202 4.552 4.350 -0.000 0.000 0.274 151 E C -1.061 175.532 176.600 -0.012 0.000 0.948 151 E CA -0.744 55.643 56.400 -0.020 0.000 0.802 151 E CB 1.223 30.914 29.700 -0.015 0.000 1.137 151 E HN 0.027 nan 8.360 nan 0.000 0.397 152 K N 4.734 125.131 120.400 -0.004 0.000 2.338 152 K HA 0.201 4.521 4.320 -0.000 0.000 0.290 152 K C 0.264 176.871 176.600 0.012 0.000 1.069 152 K CA 0.207 56.497 56.287 0.006 0.000 0.941 152 K CB 0.491 32.995 32.500 0.005 0.000 1.023 152 K HN 0.557 nan 8.250 nan 0.000 0.477 153 I N 2.442 123.026 120.570 0.023 0.000 4.046 153 I HA 0.030 4.200 4.170 -0.000 0.000 0.285 153 I C 0.429 176.570 176.117 0.040 0.000 1.183 153 I CA -0.105 61.213 61.300 0.031 0.000 1.337 153 I CB 0.334 38.357 38.000 0.039 0.000 1.478 153 I HN 0.361 nan 8.210 nan 0.000 0.452 154 L N 1.365 122.624 121.223 0.060 0.000 2.418 154 L HA 0.407 4.747 4.340 -0.000 0.000 0.265 154 L C 0.832 177.732 176.870 0.050 0.000 1.143 154 L CA -0.351 54.530 54.840 0.068 0.000 0.809 154 L CB 0.898 43.025 42.059 0.114 0.000 1.124 154 L HN 0.077 nan 8.230 nan 0.000 0.456 155 G N -0.464 108.358 108.800 0.037 0.000 2.588 155 G HA2 0.232 4.192 3.960 -0.000 0.000 0.278 155 G HA3 0.232 4.192 3.960 -0.000 0.000 0.278 155 G C 0.891 175.816 174.900 0.043 0.000 1.307 155 G CA 0.231 45.347 45.100 0.027 0.000 1.016 155 G HN 0.726 nan 8.290 nan 0.000 0.503 156 T N -2.073 112.502 114.554 0.036 0.000 3.113 156 T HA -0.016 4.334 4.350 -0.000 0.000 0.256 156 T C 0.694 175.413 174.700 0.031 0.000 1.131 156 T CA 0.275 62.403 62.100 0.047 0.000 1.074 156 T CB -0.361 68.538 68.868 0.051 0.000 0.944 156 T HN 0.502 nan 8.240 nan 0.000 0.516 157 N N 2.719 121.426 118.700 0.012 0.000 2.650 157 N HA -0.093 4.647 4.740 -0.000 0.000 0.300 157 N C -2.749 172.754 175.510 -0.012 0.000 1.197 157 N CA 0.670 53.718 53.050 -0.004 0.000 0.746 157 N CB -0.475 38.023 38.487 0.018 0.000 0.976 157 N HN 0.442 nan 8.380 nan 0.000 0.558 158 P HA 0.419 nan 4.420 nan 0.000 0.279 158 P C 0.092 177.374 177.300 -0.030 0.000 1.252 158 P CA -0.534 62.538 63.100 -0.046 0.000 0.811 158 P CB 1.446 33.113 31.700 -0.056 0.000 1.035 159 I N 0.159 120.705 120.570 -0.041 0.000 2.647 159 I HA 0.710 4.880 4.170 -0.000 0.000 0.295 159 I C -1.624 174.481 176.117 -0.019 0.000 1.078 159 I CA -1.103 60.186 61.300 -0.017 0.000 1.048 159 I CB 2.026 40.025 38.000 -0.002 0.000 1.239 159 I HN 0.409 nan 8.210 nan 0.000 0.421 160 A N 8.090 130.914 122.820 0.008 0.000 2.356 160 A HA 0.839 5.159 4.320 -0.000 0.000 0.310 160 A C -1.260 176.366 177.584 0.070 0.000 1.075 160 A CA -0.512 51.533 52.037 0.013 0.000 0.746 160 A CB 1.184 20.184 19.000 -0.001 0.000 1.221 160 A HN 0.650 nan 8.150 nan 0.000 0.443 161 I N 1.737 122.372 120.570 0.108 0.000 2.478 161 I HA 0.608 4.778 4.170 -0.000 0.000 0.287 161 I C 0.092 176.364 176.117 0.259 0.000 1.042 161 I CA -0.302 61.134 61.300 0.227 0.000 1.067 161 I CB 2.044 40.248 38.000 0.339 0.000 1.233 161 I HN 0.769 nan 8.210 nan 0.000 0.431 162 A N 6.564 129.529 122.820 0.241 0.000 2.435 162 A HA 1.015 5.335 4.320 -0.000 0.000 0.304 162 A C -1.123 176.645 177.584 0.307 0.000 1.064 162 A CA -0.424 51.711 52.037 0.163 0.000 0.727 162 A CB 1.649 20.678 19.000 0.049 0.000 1.284 162 A HN 0.706 nan 8.150 nan 0.000 0.415 163 F N -0.491 119.630 119.950 0.285 0.000 2.829 163 F HA 0.731 5.258 4.527 -0.000 0.000 0.319 163 F C -1.079 174.875 175.800 0.257 0.000 1.153 163 F CA -0.920 57.238 58.000 0.263 0.000 0.912 163 F CB 0.910 40.101 39.000 0.319 0.000 1.292 163 F HN 0.835 nan 8.300 nan 0.000 0.447 164 K N 0.855 121.569 120.400 0.524 0.000 2.555 164 K HA 0.860 5.180 4.320 -0.000 0.000 0.279 164 K C -0.904 175.859 176.600 0.271 0.000 0.986 164 K CA -0.620 55.854 56.287 0.310 0.000 0.880 164 K CB 2.100 34.708 32.500 0.179 0.000 1.474 164 K HN 1.124 nan 8.250 nan 0.000 0.433 165 G N 0.640 109.545 108.800 0.175 0.000 2.945 165 G HA2 0.149 4.109 3.960 -0.000 0.000 0.156 165 G HA3 0.149 4.109 3.960 -0.000 0.000 0.156 165 G C -0.058 174.902 174.900 0.100 0.000 1.375 165 G CA -0.501 44.661 45.100 0.104 0.000 1.039 165 G HN 0.726 nan 8.290 nan 0.000 0.586 166 N N -0.627 118.119 118.700 0.077 0.000 2.368 166 N HA 0.065 4.805 4.740 -0.000 0.000 0.176 166 N C 1.867 177.388 175.510 0.019 0.000 1.021 166 N CA 0.599 53.679 53.050 0.050 0.000 0.888 166 N CB 0.324 38.835 38.487 0.040 0.000 0.995 166 N HN 0.185 nan 8.380 nan 0.000 0.437 167 K N -0.241 120.171 120.400 0.019 0.000 2.273 167 K HA 0.125 4.445 4.320 -0.000 0.000 0.206 167 K C -0.164 176.323 176.600 -0.189 0.000 1.072 167 K CA 0.405 56.615 56.287 -0.129 0.000 0.953 167 K CB 0.041 32.400 32.500 -0.235 0.000 1.043 167 K HN 0.091 nan 8.250 nan 0.000 0.477 168 Y N 2.154 122.464 120.300 0.018 0.000 2.320 168 Y HA 0.228 4.778 4.550 -0.000 0.000 0.324 168 Y C 0.282 176.199 175.900 0.028 0.000 1.190 168 Y CA -0.359 57.754 58.100 0.021 0.000 1.215 168 Y CB 0.971 39.449 38.460 0.029 0.000 1.221 168 Y HN -0.225 nan 8.280 nan 0.000 0.486 169 K N 2.466 122.959 120.400 0.156 0.000 2.156 169 K HA 0.458 4.778 4.320 -0.000 0.000 0.254 169 K C -1.639 174.983 176.600 0.037 0.000 0.950 169 K CA -0.774 55.558 56.287 0.074 0.000 0.849 169 K CB 1.592 34.099 32.500 0.012 0.000 1.100 169 K HN 0.537 nan 8.250 nan 0.000 0.434 170 F N 0.813 120.586 119.950 -0.296 0.000 2.493 170 F HA 0.372 4.899 4.527 -0.000 0.000 0.329 170 F C -0.600 174.948 175.800 -0.420 0.000 1.126 170 F CA -0.242 57.471 58.000 -0.479 0.000 0.937 170 F CB 1.755 40.109 39.000 -1.077 0.000 1.146 170 F HN 0.350 nan 8.300 nan 0.000 0.442 171 S N 7.032 122.224 115.700 -0.847 0.000 2.386 171 S HA 0.295 4.765 4.470 -0.000 0.000 0.152 171 S C -1.461 172.797 174.600 -0.571 0.000 1.511 171 S CA -0.494 57.403 58.200 -0.504 0.000 1.246 171 S CB 0.082 63.137 63.200 -0.242 0.000 1.338 171 S HN 0.683 nan 8.310 nan 0.000 0.409 172 L N 3.739 124.554 121.223 -0.680 0.000 2.360 172 L HA 0.636 4.976 4.340 -0.000 0.000 0.276 172 L C -0.077 176.700 176.870 -0.154 0.000 1.121 172 L CA 0.878 55.502 54.840 -0.361 0.000 0.845 172 L CB 0.682 42.644 42.059 -0.160 0.000 1.143 172 L HN 0.497 nan 8.230 nan 0.000 0.452 176 T N -0.290 114.221 114.554 -0.071 0.000 3.113 176 T HA 0.374 4.724 4.350 -0.000 0.000 0.263 176 T C 1.005 175.819 174.700 0.190 0.000 1.143 176 T CA 1.162 63.273 62.100 0.017 0.000 1.090 176 T CB -0.420 68.570 68.868 0.204 0.000 0.922 176 T HN 1.961 nan 8.240 nan 0.000 0.521 177 A N 1.801 124.683 122.820 0.103 0.000 2.386 177 A HA 0.526 4.846 4.320 -0.000 0.000 0.248 177 A C 1.553 179.215 177.584 0.130 0.000 1.082 177 A CA -0.077 52.037 52.037 0.129 0.000 0.789 177 A CB 0.399 19.451 19.000 0.087 0.000 1.025 177 A HN 0.453 nan 8.150 nan 0.000 0.490 178 S N 0.920 116.714 115.700 0.156 0.000 2.528 178 S HA 0.295 4.765 4.470 -0.000 0.000 0.219 178 S C 0.400 175.060 174.600 0.099 0.000 0.985 178 S CA 0.574 58.866 58.200 0.153 0.000 0.914 178 S CB -0.332 62.969 63.200 0.168 0.000 0.776 178 S HN 0.740 nan 8.310 nan 0.000 0.526 179 I N 0.249 120.868 120.570 0.083 0.000 2.787 179 I HA 0.568 4.737 4.170 -0.000 0.000 0.294 179 I C -1.239 174.916 176.117 0.063 0.000 1.365 179 I CA -1.082 60.258 61.300 0.068 0.000 1.029 179 I CB 1.787 39.822 38.000 0.059 0.000 1.313 179 I HN 0.150 nan 8.210 nan 0.000 0.431 180 A N 5.887 128.746 122.820 0.064 0.000 2.351 180 A HA 0.354 4.674 4.320 -0.000 0.000 0.257 180 A C 1.045 178.656 177.584 0.046 0.000 1.087 180 A CA -0.218 51.857 52.037 0.063 0.000 0.798 180 A CB 0.643 19.690 19.000 0.077 0.000 1.033 180 A HN 0.945 nan 8.150 nan 0.000 0.488 181 R N 1.297 121.819 120.500 0.037 0.000 2.148 181 R HA -0.111 4.229 4.340 -0.000 0.000 0.227 181 R C 1.867 178.178 176.300 0.018 0.000 1.103 181 R CA 1.665 57.779 56.100 0.024 0.000 0.983 181 R CB -0.495 29.814 30.300 0.015 0.000 0.874 181 R HN 0.874 nan 8.270 nan 0.000 0.451 182 G N 0.709 109.518 108.800 0.016 0.000 2.418 182 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 182 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 182 G C 1.416 176.329 174.900 0.021 0.000 1.158 182 G CA 0.635 45.742 45.100 0.012 0.000 0.771 182 G HN 0.210 nan 8.290 nan 0.000 0.545 183 K N 0.222 120.640 120.400 0.031 0.000 2.283 183 K HA 0.166 4.486 4.320 -0.000 0.000 0.202 183 K C 2.289 178.905 176.600 0.027 0.000 1.048 183 K CA 0.479 56.786 56.287 0.032 0.000 0.948 183 K CB -0.230 32.295 32.500 0.041 0.000 0.742 183 K HN 0.427 nan 8.250 nan 0.000 0.458 184 I N -0.280 120.305 120.570 0.025 0.000 2.277 184 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 184 I C 1.891 178.018 176.117 0.016 0.000 1.094 184 I CA 0.746 62.058 61.300 0.021 0.000 1.393 184 I CB -0.288 37.724 38.000 0.020 0.000 1.078 184 I HN 0.059 nan 8.210 nan 0.000 0.417 185 L N 0.842 122.074 121.223 0.015 0.000 1.990 185 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 185 L C 2.710 179.589 176.870 0.014 0.000 1.072 185 L CA 1.933 56.780 54.840 0.012 0.000 0.755 185 L CB -0.729 41.335 42.059 0.010 0.000 0.889 185 L HN 0.365 nan 8.230 nan 0.000 0.432 186 E N 0.427 120.637 120.200 0.016 0.000 2.049 186 E HA -0.295 4.055 4.350 -0.000 0.000 0.198 186 E C 2.115 178.725 176.600 0.016 0.000 1.007 186 E CA 1.528 57.938 56.400 0.017 0.000 0.809 186 E CB -0.095 29.617 29.700 0.020 0.000 0.749 186 E HN 0.465 nan 8.360 nan 0.000 0.450 187 A N 0.677 123.507 122.820 0.017 0.000 2.070 187 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 187 A C 2.054 179.646 177.584 0.013 0.000 1.159 187 A CA 1.168 53.214 52.037 0.015 0.000 0.656 187 A CB -0.432 18.578 19.000 0.017 0.000 0.800 187 A HN 0.408 nan 8.150 nan 0.000 0.453 188 L N -0.767 120.463 121.223 0.012 0.000 2.209 188 L HA 0.086 4.426 4.340 -0.000 0.000 0.207 188 L C 2.245 179.120 176.870 0.009 0.000 1.094 188 L CA 1.342 56.188 54.840 0.010 0.000 0.790 188 L CB -0.556 41.509 42.059 0.009 0.000 0.932 188 L HN 0.307 nan 8.230 nan 0.000 0.447 189 R N -0.134 120.372 120.500 0.011 0.000 2.057 189 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 189 R C 1.451 177.757 176.300 0.010 0.000 1.136 189 R CA 1.205 57.312 56.100 0.011 0.000 0.952 189 R CB -0.237 30.070 30.300 0.012 0.000 0.848 189 R HN 0.270 nan 8.270 nan 0.000 0.430 190 K N 1.633 122.039 120.400 0.011 0.000 2.591 190 K HA 0.021 4.341 4.320 -0.000 0.000 0.197 190 K C -0.310 176.295 176.600 0.009 0.000 1.026 190 K CA 0.100 56.393 56.287 0.010 0.000 1.127 190 K CB 0.296 32.802 32.500 0.011 0.000 0.871 190 K HN 0.003 nan 8.250 nan 0.000 0.507 191 K N 0.826 121.231 120.400 0.008 0.000 3.311 191 K HA -0.200 4.120 4.320 -0.000 0.000 0.270 191 K C 0.126 176.731 176.600 0.008 0.000 0.927 191 K CA 1.039 57.331 56.287 0.007 0.000 0.706 191 K CB -2.325 30.178 32.500 0.006 0.000 1.418 191 K HN 0.579 nan 8.250 nan 0.000 0.459 192 I N -3.926 116.649 120.570 0.009 0.000 3.457 192 I HA 0.535 4.705 4.170 -0.000 0.000 0.307 192 I C 0.010 176.134 176.117 0.010 0.000 1.138 192 I CA -1.497 59.809 61.300 0.009 0.000 0.974 192 I CB 1.390 39.396 38.000 0.010 0.000 1.324 192 I HN -0.317 nan 8.210 nan 0.000 0.485 193 K N 2.340 122.746 120.400 0.011 0.000 2.118 193 K HA 0.534 4.854 4.320 -0.000 0.000 0.264 193 K C -0.359 176.251 176.600 0.016 0.000 1.000 193 K CA -0.409 55.886 56.287 0.012 0.000 0.929 193 K CB 1.666 34.173 32.500 0.012 0.000 1.021 193 K HN 0.672 nan 8.250 nan 0.000 0.463 194 I N -0.828 119.753 120.570 0.018 0.000 2.677 194 I HA 0.387 4.557 4.170 -0.000 0.000 0.305 194 I C -2.141 173.992 176.117 0.025 0.000 0.988 194 I CA -2.665 58.649 61.300 0.023 0.000 1.260 194 I CB 0.585 38.600 38.000 0.024 0.000 1.410 194 I HN 0.203 nan 8.210 nan 0.000 0.523 195 P HA -0.032 nan 4.420 nan 0.000 0.269 195 P C -0.981 176.340 177.300 0.034 0.000 1.205 195 P CA 0.168 63.290 63.100 0.036 0.000 0.780 195 P CB 0.310 32.037 31.700 0.045 0.000 0.858 196 E N 0.981 121.202 120.200 0.035 0.000 2.289 196 E HA 0.370 4.720 4.350 -0.000 0.000 0.278 196 E C 0.754 177.376 176.600 0.038 0.000 1.032 196 E CA -0.213 56.206 56.400 0.031 0.000 0.854 196 E CB 0.215 29.932 29.700 0.028 0.000 1.046 196 E HN 0.759 nan 8.360 nan 0.000 0.409 197 G N 2.353 111.172 108.800 0.031 0.000 2.248 197 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.263 197 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.263 197 G C 0.336 175.265 174.900 0.049 0.000 1.082 197 G CA -0.065 45.057 45.100 0.036 0.000 0.863 197 G HN 0.631 nan 8.290 nan 0.000 0.495 198 C N -0.729 118.596 119.300 0.042 0.000 3.545 198 C HA 0.809 5.269 4.460 -0.000 0.000 0.368 198 C C 1.335 176.349 174.990 0.039 0.000 1.400 198 C CA 1.016 60.066 59.018 0.052 0.000 1.848 198 C CB -0.168 27.604 27.740 0.052 0.000 2.576 198 C HN 1.572 nan 8.230 nan 0.000 0.683 199 A N 0.253 123.086 122.820 0.021 0.000 2.610 199 A HA 0.756 5.076 4.320 -0.000 0.000 0.291 199 A C -1.282 176.297 177.584 -0.009 0.000 1.086 199 A CA -0.172 51.870 52.037 0.009 0.000 0.677 199 A CB 0.893 19.900 19.000 0.012 0.000 1.278 199 A HN 0.690 nan 8.150 nan 0.000 0.414 200 V N -0.611 119.291 119.914 -0.019 0.000 2.876 200 V HA 0.788 4.908 4.120 -0.000 0.000 0.312 200 V C -0.377 175.702 176.094 -0.025 0.000 1.085 200 V CA -0.636 61.645 62.300 -0.032 0.000 0.945 200 V CB 1.577 33.366 31.823 -0.056 0.000 1.017 200 V HN 1.078 nan 8.190 nan 0.000 0.428 201 D N 2.227 122.613 120.400 -0.024 0.000 2.376 201 D HA 0.178 4.818 4.640 -0.000 0.000 0.268 201 D C 1.079 177.366 176.300 -0.021 0.000 1.252 201 D CA -0.231 53.758 54.000 -0.018 0.000 1.041 201 D CB 0.431 41.222 40.800 -0.015 0.000 1.109 201 D HN 0.543 nan 8.370 nan 0.000 0.552 202 K N -0.519 119.871 120.400 -0.017 0.000 2.059 202 K HA -0.125 4.195 4.320 -0.000 0.000 0.212 202 K C -0.220 176.366 176.600 -0.023 0.000 1.050 202 K CA 1.457 57.733 56.287 -0.018 0.000 0.927 202 K CB -0.522 31.970 32.500 -0.014 0.000 0.714 202 K HN 0.411 nan 8.250 nan 0.000 0.447 203 D N -1.383 119.002 120.400 -0.024 0.000 2.362 203 D HA 0.083 4.723 4.640 -0.000 0.000 0.242 203 D C 1.040 177.315 176.300 -0.041 0.000 1.132 203 D CA 0.499 54.481 54.000 -0.030 0.000 0.907 203 D CB 0.905 41.689 40.800 -0.027 0.000 1.195 203 D HN 0.313 nan 8.370 nan 0.000 0.429 204 G N 0.920 109.689 108.800 -0.051 0.000 2.653 204 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.212 204 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.212 204 G C 0.518 175.372 174.900 -0.076 0.000 1.138 204 G CA 0.375 45.432 45.100 -0.072 0.000 0.782 204 G HN 0.286 nan 8.290 nan 0.000 0.535 205 K N 1.159 121.525 120.400 -0.057 0.000 2.326 205 K HA 0.234 4.554 4.320 -0.000 0.000 0.275 205 K C -2.365 174.208 176.600 -0.046 0.000 1.018 205 K CA -1.670 54.586 56.287 -0.051 0.000 0.962 205 K CB 0.694 33.172 32.500 -0.037 0.000 0.953 205 K HN -0.030 nan 8.250 nan 0.000 0.475 206 P HA -0.049 nan 4.420 nan 0.000 0.270 206 P C -0.506 176.782 177.300 -0.020 0.000 1.227 206 P CA 0.021 63.101 63.100 -0.033 0.000 0.788 206 P CB 0.643 32.326 31.700 -0.029 0.000 0.926 207 T N -0.792 113.755 114.554 -0.012 0.000 3.047 207 T HA 0.349 4.699 4.350 -0.000 0.000 0.340 207 T C 0.049 174.750 174.700 0.002 0.000 1.421 207 T CA -0.306 61.791 62.100 -0.005 0.000 1.090 207 T CB 0.502 69.366 68.868 -0.007 0.000 1.292 207 T HN 0.217 nan 8.240 nan 0.000 0.480 208 T N 1.921 116.478 114.554 0.004 0.000 2.975 208 T HA 0.241 4.591 4.350 -0.000 0.000 0.257 208 T C 0.178 174.883 174.700 0.009 0.000 1.003 208 T CA -0.179 61.926 62.100 0.009 0.000 0.932 208 T CB 0.072 68.946 68.868 0.010 0.000 1.087 208 T HN 0.641 nan 8.240 nan 0.000 0.512 209 D N 2.294 122.697 120.400 0.005 0.000 2.343 209 D HA 0.097 4.737 4.640 -0.000 0.000 0.255 209 D C -1.872 174.432 176.300 0.006 0.000 1.187 209 D CA -1.901 52.102 54.000 0.005 0.000 0.875 209 D CB 2.078 42.880 40.800 0.003 0.000 1.136 209 D HN 0.011 nan 8.370 nan 0.000 0.469 210 P HA -0.086 nan 4.420 nan 0.000 0.217 210 P C 0.975 178.279 177.300 0.007 0.000 1.150 210 P CA 1.117 64.222 63.100 0.009 0.000 0.832 210 P CB 0.204 31.911 31.700 0.010 0.000 0.787 211 A N 0.374 123.197 122.820 0.005 0.000 1.858 211 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 211 A C 2.091 179.676 177.584 0.002 0.000 1.190 211 A CA 1.825 53.864 52.037 0.003 0.000 0.617 211 A CB -1.096 17.906 19.000 0.003 0.000 0.827 211 A HN 0.117 nan 8.150 nan 0.000 0.443 212 K N -0.262 120.138 120.400 0.000 0.000 2.001 212 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 212 K C 2.284 178.883 176.600 -0.002 0.000 1.050 212 K CA 1.344 57.630 56.287 -0.002 0.000 0.934 212 K CB -0.519 31.979 32.500 -0.003 0.000 0.718 212 K HN 0.422 nan 8.250 nan 0.000 0.443 213 A N 1.460 124.280 122.820 0.001 0.000 2.042 213 A HA -0.174 4.146 4.320 -0.000 0.000 0.222 213 A C 2.103 179.689 177.584 0.003 0.000 1.167 213 A CA 1.466 53.504 52.037 0.002 0.000 0.649 213 A CB -0.674 18.330 19.000 0.008 0.000 0.809 213 A HN 0.222 nan 8.150 nan 0.000 0.457 214 L N -0.991 120.235 121.223 0.003 0.000 2.313 214 L HA -0.092 4.248 4.340 -0.000 0.000 0.214 214 L C 2.197 179.068 176.870 0.001 0.000 1.119 214 L CA 1.366 56.208 54.840 0.004 0.000 0.809 214 L CB -0.209 41.853 42.059 0.004 0.000 0.933 214 L HN 0.696 nan 8.230 nan 0.000 0.449 215 E N -1.036 119.163 120.200 -0.001 0.000 2.476 215 E HA 0.177 4.527 4.350 -0.000 0.000 0.199 215 E C 1.221 177.818 176.600 -0.006 0.000 1.021 215 E CA 0.257 56.655 56.400 -0.003 0.000 0.907 215 E CB 0.231 29.928 29.700 -0.004 0.000 0.974 215 E HN 0.214 nan 8.360 nan 0.000 0.489 216 G N 0.358 109.155 108.800 -0.006 0.000 2.882 216 G HA2 0.399 4.359 3.960 -0.000 0.000 0.164 216 G HA3 0.399 4.359 3.960 -0.000 0.000 0.164 216 G C -0.682 174.214 174.900 -0.008 0.000 1.429 216 G CA -0.419 44.675 45.100 -0.010 0.000 1.059 216 G HN 0.273 nan 8.290 nan 0.000 0.581 217 C N -0.662 118.632 119.300 -0.010 0.000 2.634 217 C HA 0.598 5.058 4.460 -0.000 0.000 0.313 217 C C 0.165 175.157 174.990 0.003 0.000 1.198 217 C CA -0.542 58.473 59.018 -0.005 0.000 1.605 217 C CB 0.813 28.544 27.740 -0.015 0.000 2.196 217 C HN 0.492 nan 8.230 nan 0.000 0.486 218 I N 2.398 122.979 120.570 0.018 0.000 2.581 218 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 218 I C -0.178 175.964 176.117 0.041 0.000 1.047 218 I CA -0.034 61.285 61.300 0.033 0.000 1.374 218 I CB 0.589 38.616 38.000 0.046 0.000 1.423 218 I HN 0.400 nan 8.210 nan 0.000 0.549 219 L N 7.034 128.289 121.223 0.052 0.000 2.325 219 L HA 0.399 4.739 4.340 -0.000 0.000 0.279 219 L C -2.189 174.758 176.870 0.127 0.000 1.054 219 L CA -1.838 53.041 54.840 0.065 0.000 0.804 219 L CB 1.004 43.092 42.059 0.049 0.000 1.200 219 L HN 0.252 nan 8.230 nan 0.000 0.436 220 P HA -0.062 nan 4.420 nan 0.000 0.269 220 P C 0.189 177.635 177.300 0.243 0.000 1.211 220 P CA 0.007 63.250 63.100 0.239 0.000 0.781 220 P CB 0.388 32.237 31.700 0.248 0.000 0.877 221 F N 0.389 120.398 119.950 0.098 0.000 1.979 221 F HA 0.102 4.629 4.527 -0.000 0.000 0.295 221 F C 1.537 177.394 175.800 0.094 0.000 1.222 221 F CA 0.793 58.844 58.000 0.084 0.000 1.165 221 F CB -1.471 37.569 39.000 0.066 0.000 0.968 221 F HN 0.240 nan 8.300 nan 0.000 0.493 222 G N 0.693 108.930 108.800 -0.938 0.000 3.213 222 G HA2 0.432 4.392 3.960 -0.000 0.000 0.263 222 G HA3 0.432 4.392 3.960 -0.000 0.000 0.263 222 G C 0.616 175.334 174.900 -0.303 0.000 0.829 222 G CA 0.010 44.808 45.100 -0.503 0.000 1.983 222 G HN 1.049 nan 8.290 nan 0.000 0.616 223 G N 2.309 111.053 108.800 -0.094 0.000 2.574 223 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.295 223 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.295 223 G C -0.705 174.105 174.900 -0.150 0.000 1.300 223 G CA 0.131 45.237 45.100 0.010 0.000 0.944 223 G HN 0.376 nan 8.290 nan 0.000 0.551 224 P HA -0.044 nan 4.420 nan 0.000 0.217 224 P C 1.805 178.973 177.300 -0.221 0.000 1.148 224 P CA 2.056 64.817 63.100 -0.565 0.000 0.828 224 P CB -0.074 31.186 31.700 -0.733 0.000 0.783 225 K N -0.841 119.414 120.400 -0.241 0.000 2.025 225 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 225 K C 2.337 178.779 176.600 -0.264 0.000 1.049 225 K CA 1.617 57.774 56.287 -0.216 0.000 0.933 225 K CB -0.968 31.415 32.500 -0.195 0.000 0.714 225 K HN 0.141 nan 8.250 nan 0.000 0.438 226 G N 0.022 108.553 108.800 -0.448 0.000 2.421 226 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 226 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 226 G C 1.359 176.188 174.900 -0.117 0.000 1.143 226 G CA 0.625 45.305 45.100 -0.700 0.000 0.784 226 G HN 0.321 nan 8.290 nan 0.000 0.541 227 Y N 2.109 122.331 120.300 -0.130 0.000 2.097 227 Y HA -0.053 4.497 4.550 0.000 0.000 0.282 227 Y C 2.632 178.530 175.900 -0.005 0.000 1.152 227 Y CA 1.497 59.596 58.100 -0.002 0.000 1.136 227 Y CB -0.818 37.672 38.460 0.050 0.000 0.975 227 Y HN 0.080 nan 8.280 nan 0.000 0.498 228 G N 0.936 109.468 108.800 -0.447 0.000 2.469 228 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 228 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 228 G C 1.744 176.498 174.900 -0.244 0.000 1.150 228 G CA 1.406 46.223 45.100 -0.472 0.000 0.763 228 G HN 0.494 nan 8.290 nan 0.000 0.561 229 L N 0.419 121.579 121.223 -0.104 0.000 2.156 229 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 229 L C 3.324 180.211 176.870 0.028 0.000 1.095 229 L CA 0.791 55.632 54.840 0.001 0.000 0.770 229 L CB -0.304 41.825 42.059 0.117 0.000 0.914 229 L HN 0.318 nan 8.230 nan 0.000 0.439 230 A N -0.265 122.587 122.820 0.052 0.000 1.968 230 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 230 A C 2.282 179.874 177.584 0.014 0.000 1.169 230 A CA 0.953 53.037 52.037 0.077 0.000 0.638 230 A CB -0.411 18.684 19.000 0.158 0.000 0.812 230 A HN 0.333 nan 8.150 nan 0.000 0.446 231 L N -0.726 120.452 121.223 -0.075 0.000 2.027 231 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 231 L C 2.994 179.821 176.870 -0.073 0.000 1.074 231 L CA 1.368 56.150 54.840 -0.096 0.000 0.745 231 L CB -0.569 41.334 42.059 -0.260 0.000 0.898 231 L HN 0.441 nan 8.230 nan 0.000 0.433 232 A N 0.295 123.063 122.820 -0.086 0.000 1.892 232 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 232 A C 2.090 179.653 177.584 -0.035 0.000 1.188 232 A CA 1.964 53.967 52.037 -0.057 0.000 0.631 232 A CB -0.752 18.218 19.000 -0.051 0.000 0.822 232 A HN 0.464 nan 8.150 nan 0.000 0.447 233 I N -0.565 119.991 120.570 -0.023 0.000 2.252 233 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 233 I C 1.552 177.653 176.117 -0.026 0.000 1.102 233 I CA 0.734 62.022 61.300 -0.019 0.000 1.385 233 I CB -0.335 37.662 38.000 -0.004 0.000 1.064 233 I HN 0.450 nan 8.210 nan 0.000 0.414 237 S N 1.024 116.688 115.700 -0.061 0.000 2.423 237 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 237 S C 1.632 176.187 174.600 -0.074 0.000 1.014 237 S CA 1.453 59.601 58.200 -0.086 0.000 0.965 237 S CB 0.045 63.189 63.200 -0.093 0.000 0.785 237 S HN 0.476 nan 8.310 nan 0.000 0.495 238 A N 1.135 123.924 122.820 -0.052 0.000 2.387 238 A HA 0.344 4.664 4.320 -0.000 0.000 0.234 238 A C 1.595 179.162 177.584 -0.029 0.000 1.253 238 A CA -0.310 51.702 52.037 -0.041 0.000 0.894 238 A CB -0.651 18.329 19.000 -0.034 0.000 0.963 238 A HN 0.627 nan 8.150 nan 0.000 0.508 239 I N -3.464 117.089 120.570 -0.028 0.000 3.241 239 I HA 0.071 4.241 4.170 -0.000 0.000 0.280 239 I C 1.373 177.483 176.117 -0.011 0.000 1.320 239 I CA 1.099 62.388 61.300 -0.018 0.000 1.413 239 I CB -0.155 37.835 38.000 -0.017 0.000 1.060 239 I HN 0.109 nan 8.210 nan 0.000 0.500 240 G N 0.846 109.640 108.800 -0.011 0.000 3.042 240 G HA2 0.361 4.321 3.960 -0.000 0.000 0.212 240 G HA3 0.361 4.321 3.960 -0.000 0.000 0.212 240 G C 1.109 176.008 174.900 -0.002 0.000 1.166 240 G CA 0.313 45.412 45.100 -0.001 0.000 0.767 240 G HN 0.775 nan 8.290 nan 0.000 0.546 241 G N -1.397 107.398 108.800 -0.008 0.000 2.141 241 G HA2 0.209 4.169 3.960 -0.000 0.000 0.164 241 G HA3 0.209 4.169 3.960 -0.000 0.000 0.164 241 G C 0.450 175.343 174.900 -0.012 0.000 1.009 241 G CA 0.089 45.184 45.100 -0.008 0.000 0.677 241 G HN 1.081 nan 8.290 nan 0.000 0.508 242 A N -0.423 122.386 122.820 -0.018 0.000 2.249 242 A HA 0.768 5.088 4.320 -0.000 0.000 0.281 242 A C 0.603 178.174 177.584 -0.022 0.000 1.127 242 A CA -0.205 51.818 52.037 -0.024 0.000 0.833 242 A CB 0.518 19.497 19.000 -0.036 0.000 1.140 242 A HN 0.253 nan 8.150 nan 0.000 0.502 243 E N -1.042 119.143 120.200 -0.024 0.000 2.312 243 E HA 0.487 4.836 4.350 -0.000 0.000 0.259 243 E C -0.042 176.545 176.600 -0.022 0.000 1.122 243 E CA -0.210 56.178 56.400 -0.020 0.000 0.922 243 E CB 1.326 31.015 29.700 -0.018 0.000 1.109 243 E HN 0.760 nan 8.360 nan 0.000 0.442 244 V N -3.580 116.325 119.914 -0.015 0.000 3.167 244 V HA 0.872 4.992 4.120 -0.000 0.000 0.310 244 V C 0.645 176.737 176.094 -0.004 0.000 1.207 244 V CA -0.101 62.191 62.300 -0.012 0.000 1.059 244 V CB 0.922 32.739 31.823 -0.009 0.000 1.079 244 V HN 0.863 nan 8.190 nan 0.000 0.446 245 G N 1.846 110.648 108.800 0.003 0.000 2.596 245 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.295 245 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.295 245 G C 1.007 175.910 174.900 0.005 0.000 1.240 245 G CA 1.596 46.702 45.100 0.010 0.000 0.985 245 G HN 2.442 nan 8.290 nan 0.000 0.555 246 T N -1.373 113.184 114.554 0.005 0.000 3.085 246 T HA 0.189 4.539 4.350 -0.000 0.000 0.263 246 T C 1.767 176.465 174.700 -0.003 0.000 1.127 246 T CA 1.711 63.812 62.100 0.001 0.000 1.103 246 T CB 0.021 68.891 68.868 0.002 0.000 0.921 246 T HN 0.596 nan 8.240 nan 0.000 0.510 247 K N 1.120 121.518 120.400 -0.005 0.000 2.487 247 K HA 0.187 4.507 4.320 -0.000 0.000 0.192 247 K C -0.088 176.504 176.600 -0.013 0.000 1.027 247 K CA -0.042 56.240 56.287 -0.008 0.000 1.054 247 K CB 0.241 32.737 32.500 -0.008 0.000 0.824 247 K HN 0.285 nan 8.250 nan 0.000 0.510 248 V N 4.047 123.952 119.914 -0.014 0.000 2.397 248 V HA 0.008 4.128 4.120 -0.000 0.000 0.262 248 V C 0.208 176.290 176.094 -0.020 0.000 1.047 248 V CA 0.017 62.304 62.300 -0.021 0.000 1.003 248 V CB -0.172 31.637 31.823 -0.023 0.000 1.037 248 V HN 0.269 nan 8.190 nan 0.000 0.480 249 K N 2.919 123.305 120.400 -0.023 0.000 2.346 249 K HA 0.868 5.188 4.320 -0.000 0.000 0.238 249 K C 0.642 177.224 176.600 -0.030 0.000 1.039 249 K CA -0.431 55.841 56.287 -0.024 0.000 0.861 249 K CB 1.665 34.152 32.500 -0.020 0.000 1.278 249 K HN 0.726 nan 8.250 nan 0.000 0.460 250 G N 0.058 108.839 108.800 -0.032 0.000 2.176 250 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 250 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 250 G C 0.550 175.423 174.900 -0.045 0.000 1.024 250 G CA 0.782 45.858 45.100 -0.040 0.000 0.755 250 G HN 0.927 nan 8.290 nan 0.000 0.507 251 T N -4.791 109.740 114.554 -0.038 0.000 3.037 251 T HA 0.606 4.956 4.350 -0.000 0.000 0.252 251 T C 1.721 176.383 174.700 -0.064 0.000 1.073 251 T CA 1.355 63.437 62.100 -0.029 0.000 1.091 251 T CB 0.562 69.422 68.868 -0.012 0.000 0.935 251 T HN 1.475 nan 8.240 nan 0.000 0.488 252 A N 0.570 123.352 122.820 -0.063 0.000 2.671 252 A HA 0.450 4.770 4.320 -0.000 0.000 0.265 252 A C 0.254 177.805 177.584 -0.054 0.000 1.148 252 A CA -0.481 51.509 52.037 -0.078 0.000 0.977 252 A CB 0.237 19.198 19.000 -0.065 0.000 1.242 252 A HN 0.327 nan 8.150 nan 0.000 0.591 253 N N 0.759 119.430 118.700 -0.048 0.000 2.531 253 N HA 0.410 5.149 4.740 -0.000 0.000 0.268 253 N C -2.678 172.806 175.510 -0.044 0.000 1.023 253 N CA -1.992 51.035 53.050 -0.038 0.000 0.896 253 N CB 2.117 40.586 38.487 -0.030 0.000 1.233 253 N HN -0.127 nan 8.380 nan 0.000 0.512 254 P HA 0.066 nan 4.420 nan 0.000 0.237 254 P C 0.194 177.465 177.300 -0.048 0.000 1.178 254 P CA 0.821 63.887 63.100 -0.056 0.000 0.766 254 P CB 0.438 32.108 31.700 -0.050 0.000 0.876 255 E N -0.184 119.994 120.200 -0.036 0.000 2.478 255 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 255 E C 0.172 176.756 176.600 -0.028 0.000 1.045 255 E CA 0.334 56.717 56.400 -0.029 0.000 0.868 255 E CB 0.119 29.806 29.700 -0.022 0.000 0.885 255 E HN 0.496 nan 8.360 nan 0.000 0.505 256 E N 1.187 121.367 120.200 -0.033 0.000 2.195 256 E HA 0.284 4.634 4.350 -0.000 0.000 0.271 256 E C -0.402 176.177 176.600 -0.035 0.000 0.923 256 E CA -0.930 55.452 56.400 -0.030 0.000 0.790 256 E CB 1.403 31.087 29.700 -0.028 0.000 1.155 256 E HN -0.120 nan 8.360 nan 0.000 0.402 257 R N 0.801 121.283 120.500 -0.029 0.000 2.570 257 R HA 0.029 4.369 4.340 -0.000 0.000 0.277 257 R C -0.162 176.118 176.300 -0.033 0.000 1.039 257 R CA -0.175 55.907 56.100 -0.030 0.000 1.065 257 R CB 0.304 30.591 30.300 -0.022 0.000 0.964 257 R HN 0.529 nan 8.270 nan 0.000 0.428 258 C N 3.135 122.412 119.300 -0.038 0.000 2.514 258 C HA 0.240 4.700 4.460 -0.000 0.000 0.392 258 C C 1.764 176.733 174.990 -0.035 0.000 1.294 258 C CA 0.148 59.142 59.018 -0.040 0.000 1.957 258 C CB -0.361 27.350 27.740 -0.047 0.000 2.541 258 C HN 0.883 nan 8.230 nan 0.000 0.569 259 T N 1.142 115.674 114.554 -0.036 0.000 3.091 259 T HA 0.207 4.557 4.350 -0.000 0.000 0.277 259 T C 0.223 174.898 174.700 -0.041 0.000 0.996 259 T CA -0.377 61.704 62.100 -0.033 0.000 0.897 259 T CB -0.161 68.692 68.868 -0.026 0.000 1.109 259 T HN 0.783 nan 8.240 nan 0.000 0.534 260 K N 1.101 121.467 120.400 -0.057 0.000 2.180 260 K HA 0.672 4.992 4.320 -0.000 0.000 0.251 260 K C 0.526 177.075 176.600 -0.085 0.000 1.014 260 K CA -0.403 55.837 56.287 -0.079 0.000 0.913 260 K CB 0.049 32.483 32.500 -0.111 0.000 1.008 260 K HN 0.162 nan 8.250 nan 0.000 0.490 261 G N 0.104 108.845 108.800 -0.099 0.000 2.511 261 G HA2 0.525 4.485 3.960 -0.000 0.000 0.318 261 G HA3 0.525 4.485 3.960 -0.000 0.000 0.318 261 G C -1.394 173.417 174.900 -0.148 0.000 1.210 261 G CA -0.826 44.218 45.100 -0.095 0.000 0.969 261 G HN 0.663 nan 8.290 nan 0.000 0.484 262 D N -0.240 120.075 120.400 -0.142 0.000 2.738 262 D HA 0.414 5.054 4.640 -0.000 0.000 0.237 262 D C -1.298 174.812 176.300 -0.316 0.000 1.123 262 D CA -0.363 53.478 54.000 -0.264 0.000 0.856 262 D CB 2.970 43.617 40.800 -0.256 0.000 1.552 262 D HN 0.214 nan 8.370 nan 0.000 0.480 263 L N 1.682 122.651 121.223 -0.424 0.000 2.341 263 L HA 0.550 4.890 4.340 -0.000 0.000 0.278 263 L C -1.679 174.885 176.870 -0.510 0.000 1.005 263 L CA -0.483 54.166 54.840 -0.319 0.000 0.818 263 L CB 1.075 43.044 42.059 -0.151 0.000 1.259 263 L HN 0.221 nan 8.230 nan 0.000 0.418 264 F N 5.692 125.641 119.950 -0.001 0.000 2.493 264 F HA 0.622 5.149 4.527 -0.000 0.000 0.329 264 F C -0.057 175.743 175.800 -0.001 0.000 1.126 264 F CA -0.506 57.490 58.000 -0.006 0.000 0.937 264 F CB 1.374 40.361 39.000 -0.023 0.000 1.146 264 F HN 0.190 nan 8.300 nan 0.000 0.442 265 I N 2.608 123.275 120.570 0.162 0.000 2.569 265 I HA 0.798 4.968 4.170 -0.000 0.000 0.296 265 I C -0.683 175.486 176.117 0.087 0.000 1.028 265 I CA -1.092 60.264 61.300 0.092 0.000 1.082 265 I CB 2.180 40.208 38.000 0.047 0.000 1.264 265 I HN 0.662 nan 8.210 nan 0.000 0.429 266 A N 6.810 129.661 122.820 0.052 0.000 2.375 266 A HA 0.792 5.112 4.320 -0.000 0.000 0.295 266 A C -1.002 176.587 177.584 0.010 0.000 1.066 266 A CA -0.341 51.718 52.037 0.036 0.000 0.722 266 A CB 0.901 19.920 19.000 0.032 0.000 1.206 266 A HN 0.627 nan 8.150 nan 0.000 0.435 267 I N 2.176 122.742 120.570 -0.006 0.000 2.412 267 I HA 0.301 4.471 4.170 -0.000 0.000 0.296 267 I C -0.125 175.985 176.117 -0.013 0.000 0.987 267 I CA -0.667 60.623 61.300 -0.016 0.000 1.180 267 I CB 1.925 39.862 38.000 -0.105 0.000 1.340 267 I HN 0.649 nan 8.210 nan 0.000 0.455 268 N N 8.002 126.756 118.700 0.090 0.000 2.501 268 N HA 0.340 5.080 4.740 -0.000 0.000 0.245 268 N C -2.100 173.544 175.510 0.224 0.000 0.974 268 N CA -2.422 50.701 53.050 0.122 0.000 0.941 268 N CB 1.631 40.210 38.487 0.153 0.000 1.122 268 N HN 0.165 nan 8.380 nan 0.000 0.507 269 P HA -0.122 nan 4.420 nan 0.000 0.217 269 P C 0.936 178.320 177.300 0.141 0.000 1.148 269 P CA 0.871 63.932 63.100 -0.065 0.000 0.828 269 P CB 0.463 31.892 31.700 -0.452 0.000 0.783 270 E N -1.416 118.860 120.200 0.126 0.000 2.209 270 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 270 E C 1.561 178.128 176.600 -0.055 0.000 0.993 270 E CA 1.064 57.485 56.400 0.035 0.000 0.819 270 E CB -0.623 29.067 29.700 -0.016 0.000 0.745 270 E HN 0.329 nan 8.360 nan 0.000 0.477 271 F N -0.899 119.012 119.950 -0.065 0.000 2.661 271 F HA 0.032 4.559 4.527 -0.000 0.000 0.298 271 F C 0.836 176.321 175.800 -0.525 0.000 1.137 271 F CA 0.326 58.143 58.000 -0.305 0.000 1.454 271 F CB 0.048 38.795 39.000 -0.423 0.000 1.103 271 F HN -0.142 nan 8.300 nan 0.000 0.577 275 K N 0.300 120.756 120.400 0.094 0.000 2.026 275 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 275 K C 2.118 178.822 176.600 0.173 0.000 1.048 275 K CA 2.131 58.498 56.287 0.134 0.000 0.929 275 K CB 0.028 32.583 32.500 0.091 0.000 0.713 275 K HN 0.562 nan 8.250 nan 0.000 0.439 276 E N 0.649 120.916 120.200 0.112 0.000 2.158 276 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 276 E C 1.642 178.295 176.600 0.089 0.000 0.982 276 E CA 1.083 57.538 56.400 0.092 0.000 0.823 276 E CB -0.269 29.465 29.700 0.057 0.000 0.766 276 E HN 0.379 nan 8.360 nan 0.000 0.468 277 E N 0.680 120.938 120.200 0.097 0.000 2.110 277 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 277 E C 1.679 178.343 176.600 0.107 0.000 0.988 277 E CA 1.057 57.507 56.400 0.084 0.000 0.804 277 E CB -0.503 29.248 29.700 0.084 0.000 0.745 277 E HN 0.331 nan 8.360 nan 0.000 0.458 278 F N 1.495 121.450 119.950 0.009 0.000 2.128 278 F HA -0.074 4.453 4.527 -0.000 0.000 0.295 278 F C 1.719 177.523 175.800 0.005 0.000 1.100 278 F CA 1.382 59.375 58.000 -0.012 0.000 1.260 278 F CB 0.028 39.018 39.000 -0.016 0.000 1.009 278 F HN -0.188 nan 8.300 nan 0.000 0.476 279 K N 0.011 120.424 120.400 0.023 0.000 2.103 279 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 279 K C 2.278 178.828 176.600 -0.083 0.000 1.048 279 K CA 1.479 57.732 56.287 -0.056 0.000 0.930 279 K CB -0.213 32.344 32.500 0.096 0.000 0.716 279 K HN 0.231 nan 8.250 nan 0.000 0.444 280 R N 0.689 121.165 120.500 -0.040 0.000 2.096 280 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 280 R C 2.217 178.473 176.300 -0.074 0.000 1.127 280 R CA 1.509 57.591 56.100 -0.030 0.000 0.968 280 R CB -0.023 30.275 30.300 -0.005 0.000 0.861 280 R HN 0.023 nan 8.270 nan 0.000 0.440 281 K N 0.103 120.421 120.400 -0.136 0.000 2.116 281 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 281 K C 1.837 178.302 176.600 -0.225 0.000 1.052 281 K CA 0.739 56.929 56.287 -0.161 0.000 0.952 281 K CB 0.100 32.507 32.500 -0.155 0.000 0.729 281 K HN -0.075 nan 8.250 nan 0.000 0.446 282 V N 1.885 121.575 119.914 -0.374 0.000 2.255 282 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 282 V C 1.710 177.736 176.094 -0.113 0.000 1.051 282 V CA 2.246 64.376 62.300 -0.283 0.000 1.018 282 V CB -0.524 31.104 31.823 -0.326 0.000 0.641 282 V HN 0.426 nan 8.190 nan 0.000 0.445 283 D N -0.213 120.158 120.400 -0.048 0.000 2.106 283 D HA -0.228 4.412 4.640 -0.000 0.000 0.191 283 D C 2.197 178.460 176.300 -0.061 0.000 0.997 283 D CA 1.900 55.934 54.000 0.058 0.000 0.834 283 D CB -0.320 40.561 40.800 0.136 0.000 0.956 283 D HN 0.790 nan 8.370 nan 0.000 0.448 284 E N 0.425 120.588 120.200 -0.061 0.000 2.085 284 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 284 E C 2.226 178.759 176.600 -0.111 0.000 0.994 284 E CA 0.919 57.279 56.400 -0.067 0.000 0.801 284 E CB -0.450 29.220 29.700 -0.050 0.000 0.743 284 E HN 0.222 nan 8.360 nan 0.000 0.453 285 L N 0.985 122.133 121.223 -0.126 0.000 1.976 285 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 285 L C 2.390 179.157 176.870 -0.171 0.000 1.071 285 L CA 1.758 56.523 54.840 -0.124 0.000 0.746 285 L CB -0.534 41.459 42.059 -0.110 0.000 0.890 285 L HN 0.282 nan 8.230 nan 0.000 0.432 286 L N -0.374 120.700 121.223 -0.249 0.000 2.083 286 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 286 L C 2.327 178.836 176.870 -0.602 0.000 1.083 286 L CA 1.696 56.303 54.840 -0.388 0.000 0.752 286 L CB -0.874 40.907 42.059 -0.463 0.000 0.899 286 L HN 0.451 nan 8.230 nan 0.000 0.433 287 D N 0.073 120.063 120.400 -0.683 0.000 2.117 287 D HA -0.257 4.383 4.640 -0.000 0.000 0.197 287 D C 2.121 178.320 176.300 -0.170 0.000 0.987 287 D CA 1.258 55.010 54.000 -0.414 0.000 0.829 287 D CB 0.151 40.873 40.800 -0.131 0.000 0.961 287 D HN 0.277 nan 8.370 nan 0.000 0.460 288 E N -0.321 119.795 120.200 -0.140 0.000 2.051 288 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 288 E C 2.173 178.732 176.600 -0.069 0.000 0.991 288 E CA 0.850 57.203 56.400 -0.077 0.000 0.799 288 E CB -0.036 29.624 29.700 -0.067 0.000 0.748 288 E HN 0.314 nan 8.360 nan 0.000 0.449 289 I N 1.167 121.683 120.570 -0.090 0.000 2.163 289 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 289 I C 2.440 178.533 176.117 -0.041 0.000 1.085 289 I CA 1.258 62.524 61.300 -0.057 0.000 1.347 289 I CB -0.764 37.206 38.000 -0.051 0.000 1.044 289 I HN 0.135 nan 8.210 nan 0.000 0.408 290 K N 0.787 121.149 120.400 -0.064 0.000 2.209 290 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 290 K C 1.175 177.784 176.600 0.016 0.000 1.048 290 K CA 0.892 57.175 56.287 -0.007 0.000 0.940 290 K CB -0.199 32.313 32.500 0.021 0.000 0.729 290 K HN 0.347 nan 8.250 nan 0.000 0.451 291 N N 0.715 119.417 118.700 0.002 0.000 2.235 291 N HA -0.008 4.732 4.740 -0.000 0.000 0.209 291 N C -0.171 175.344 175.510 0.008 0.000 1.122 291 N CA -0.011 53.048 53.050 0.016 0.000 0.845 291 N CB 0.509 39.008 38.487 0.020 0.000 1.004 291 N HN 0.082 nan 8.380 nan 0.000 0.499 292 S N 0.013 115.714 115.700 0.001 0.000 2.624 292 S HA 0.257 4.727 4.470 -0.000 0.000 0.263 292 S C 0.186 174.790 174.600 0.008 0.000 1.287 292 S CA -0.727 57.473 58.200 0.000 0.000 0.990 292 S CB 1.112 64.307 63.200 -0.009 0.000 0.950 292 S HN 0.087 nan 8.310 nan 0.000 0.561 293 E N 1.965 122.169 120.200 0.006 0.000 2.328 293 E HA 0.215 4.565 4.350 -0.000 0.000 0.265 293 E C -2.229 174.380 176.600 0.014 0.000 1.057 293 E CA -1.157 55.249 56.400 0.012 0.000 0.916 293 E CB -0.535 29.169 29.700 0.008 0.000 0.993 293 E HN 0.408 nan 8.360 nan 0.000 0.446 294 P HA 0.009 nan 4.420 nan 0.000 0.268 294 P C -0.536 176.795 177.300 0.052 0.000 1.205 294 P CA -0.048 63.084 63.100 0.052 0.000 0.771 294 P CB 0.756 32.504 31.700 0.080 0.000 0.858 295 A N 2.636 125.480 122.820 0.040 0.000 2.346 295 A HA 0.038 4.358 4.320 -0.000 0.000 0.255 295 A C 1.439 179.136 177.584 0.188 0.000 1.113 295 A CA -0.041 52.033 52.037 0.062 0.000 0.798 295 A CB -0.189 18.776 19.000 -0.059 0.000 1.073 295 A HN 0.677 nan 8.150 nan 0.000 0.502 296 E N 0.154 120.470 120.200 0.193 0.000 2.041 296 E HA -0.228 4.122 4.350 -0.000 0.000 0.227 296 E C 1.400 178.096 176.600 0.159 0.000 1.039 296 E CA 1.704 58.201 56.400 0.162 0.000 0.904 296 E CB -0.364 29.420 29.700 0.139 0.000 0.808 296 E HN 0.767 nan 8.360 nan 0.000 0.510 297 G N -0.326 108.566 108.800 0.154 0.000 3.678 297 G HA2 0.317 4.277 3.960 -0.000 0.000 0.287 297 G HA3 0.317 4.277 3.960 -0.000 0.000 0.287 297 G C -0.609 174.149 174.900 -0.236 0.000 1.280 297 G CA -0.283 44.776 45.100 -0.068 0.000 1.118 297 G HN -0.065 nan 8.290 nan 0.000 0.563 298 F N -0.746 119.210 119.950 0.011 0.000 2.579 298 F HA 0.554 5.081 4.527 -0.000 0.000 0.324 298 F C 0.090 175.897 175.800 0.011 0.000 1.058 298 F CA -1.288 56.719 58.000 0.011 0.000 0.944 298 F CB 2.276 41.284 39.000 0.013 0.000 1.245 298 F HN -0.008 nan 8.300 nan 0.000 0.477 299 E N 2.611 122.945 120.200 0.223 0.000 2.216 299 E HA 0.380 4.730 4.350 -0.000 0.000 0.260 299 E C -1.190 175.493 176.600 0.138 0.000 0.880 299 E CA -0.471 56.008 56.400 0.133 0.000 0.765 299 E CB 1.151 30.896 29.700 0.075 0.000 1.174 299 E HN 0.593 nan 8.360 nan 0.000 0.417 300 I N 5.349 125.982 120.570 0.104 0.000 2.668 300 I HA 0.008 4.178 4.170 -0.000 0.000 0.285 300 I C 0.060 176.217 176.117 0.066 0.000 1.168 300 I CA 0.408 61.752 61.300 0.074 0.000 1.424 300 I CB 0.164 38.190 38.000 0.043 0.000 1.377 300 I HN 0.398 nan 8.210 nan 0.000 0.560 301 L N 6.636 127.896 121.223 0.061 0.000 2.330 301 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 301 L C -0.213 176.678 176.870 0.036 0.000 1.013 301 L CA -1.062 53.806 54.840 0.047 0.000 0.816 301 L CB 1.648 43.730 42.059 0.039 0.000 1.287 301 L HN 0.344 nan 8.230 nan 0.000 0.435 302 I N 1.782 122.370 120.570 0.031 0.000 2.532 302 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 302 I C -2.067 174.004 176.117 -0.076 0.000 1.014 302 I CA -2.708 58.602 61.300 0.017 0.000 1.340 302 I CB 0.473 38.503 38.000 0.051 0.000 1.422 302 I HN 0.229 nan 8.210 nan 0.000 0.528 303 P HA 0.173 nan 4.420 nan 0.000 0.262 303 P C 0.835 177.909 177.300 -0.375 0.000 1.182 303 P CA 0.818 63.721 63.100 -0.328 0.000 0.761 303 P CB 0.523 31.859 31.700 -0.607 0.000 0.795 304 G N 2.476 111.142 108.800 -0.223 0.000 2.279 304 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.223 304 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.223 304 G C 1.234 176.075 174.900 -0.099 0.000 1.015 304 G CA 0.322 45.324 45.100 -0.164 0.000 0.621 304 G HN 0.505 nan 8.290 nan 0.000 0.506 305 E N 0.333 120.485 120.200 -0.080 0.000 2.070 305 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 305 E C 2.533 179.104 176.600 -0.049 0.000 1.004 305 E CA 1.547 57.921 56.400 -0.044 0.000 0.805 305 E CB -0.198 29.494 29.700 -0.014 0.000 0.744 305 E HN 0.696 nan 8.360 nan 0.000 0.451 306 I N 0.748 121.286 120.570 -0.053 0.000 2.208 306 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 306 I C 2.053 178.107 176.117 -0.105 0.000 1.097 306 I CA 1.186 62.447 61.300 -0.065 0.000 1.363 306 I CB -0.166 37.800 38.000 -0.057 0.000 1.051 306 I HN 0.085 nan 8.210 nan 0.000 0.413 307 E N 0.421 120.549 120.200 -0.121 0.000 2.107 307 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 307 E C 1.937 178.458 176.600 -0.131 0.000 0.982 307 E CA 0.813 57.105 56.400 -0.181 0.000 0.809 307 E CB -0.150 29.465 29.700 -0.142 0.000 0.756 307 E HN 0.312 nan 8.360 nan 0.000 0.459 308 E N 0.932 121.080 120.200 -0.087 0.000 2.077 308 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 308 E C 1.839 178.401 176.600 -0.064 0.000 0.989 308 E CA 1.295 57.655 56.400 -0.066 0.000 0.800 308 E CB 0.055 29.724 29.700 -0.052 0.000 0.746 308 E HN 0.120 nan 8.360 nan 0.000 0.452 309 R N 0.068 120.530 120.500 -0.063 0.000 2.073 309 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 309 R C 2.177 178.439 176.300 -0.064 0.000 1.134 309 R CA 1.397 57.465 56.100 -0.053 0.000 0.952 309 R CB -0.480 29.792 30.300 -0.046 0.000 0.850 309 R HN 0.202 nan 8.270 nan 0.000 0.433 310 N N 1.140 119.784 118.700 -0.093 0.000 2.061 310 N HA -0.135 4.605 4.740 -0.000 0.000 0.193 310 N C 0.474 175.928 175.510 -0.093 0.000 1.030 310 N CA 1.214 54.198 53.050 -0.110 0.000 0.856 310 N CB -0.217 38.163 38.487 -0.178 0.000 1.023 310 N HN 0.213 nan 8.380 nan 0.000 0.424 314 R N 2.066 122.580 120.500 0.023 0.000 2.312 314 R HA 0.062 4.402 4.340 -0.000 0.000 0.205 314 R C 1.772 178.143 176.300 0.118 0.000 0.904 314 R CA 0.486 56.634 56.100 0.079 0.000 1.052 314 R CB 0.125 30.436 30.300 0.018 0.000 1.014 314 R HN 0.148 nan 8.270 nan 0.000 0.503 315 K N 0.641 121.080 120.400 0.064 0.000 2.228 315 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 315 K C 0.222 176.868 176.600 0.076 0.000 1.045 315 K CA 1.793 58.118 56.287 0.064 0.000 0.931 315 K CB 0.041 32.561 32.500 0.032 0.000 0.727 315 K HN -0.024 nan 8.250 nan 0.000 0.458 316 D N 0.815 121.256 120.400 0.069 0.000 2.463 316 D HA 0.231 4.871 4.640 -0.000 0.000 0.224 316 D C 0.068 176.394 176.300 0.042 0.000 1.174 316 D CA 0.684 54.712 54.000 0.046 0.000 0.829 316 D CB 0.854 41.670 40.800 0.026 0.000 0.993 316 D HN 0.501 nan 8.370 nan 0.000 0.497 317 G N 0.991 109.846 108.800 0.090 0.000 2.525 317 G HA2 0.164 4.124 3.960 -0.000 0.000 0.685 317 G HA3 0.164 4.124 3.960 -0.000 0.000 0.685 317 G C -0.898 174.077 174.900 0.125 0.000 1.285 317 G CA -1.024 44.083 45.100 0.013 0.000 0.849 317 G HN 0.122 nan 8.290 nan 0.000 0.653 318 F N -1.278 118.675 119.950 0.006 0.000 2.613 318 F HA 0.854 5.381 4.527 -0.000 0.000 0.310 318 F C -0.124 175.682 175.800 0.010 0.000 1.085 318 F CA -1.519 56.483 58.000 0.003 0.000 0.945 318 F CB 1.363 40.364 39.000 0.001 0.000 1.298 318 F HN 0.476 nan 8.300 nan 0.000 0.455 319 E N 2.362 122.649 120.200 0.145 0.000 2.383 319 E HA 0.440 4.790 4.350 -0.000 0.000 0.264 319 E C -0.451 176.228 176.600 0.131 0.000 1.050 319 E CA -0.100 56.338 56.400 0.064 0.000 0.896 319 E CB 1.737 31.473 29.700 0.061 0.000 0.982 319 E HN 0.738 nan 8.360 nan 0.000 0.424 320 I N -1.336 119.272 120.570 0.063 0.000 2.865 320 I HA 0.381 4.551 4.170 -0.000 0.000 0.302 320 I C -0.149 176.012 176.117 0.073 0.000 1.140 320 I CA -1.184 60.179 61.300 0.104 0.000 1.021 320 I CB 2.095 40.162 38.000 0.112 0.000 1.233 320 I HN 0.216 nan 8.210 nan 0.000 0.427 321 D N 3.407 123.857 120.400 0.083 0.000 2.329 321 D HA 0.085 4.725 4.640 -0.000 0.000 0.246 321 D C 0.413 176.763 176.300 0.083 0.000 1.111 321 D CA -0.559 53.480 54.000 0.064 0.000 0.941 321 D CB 2.183 43.018 40.800 0.059 0.000 1.169 321 D HN 0.850 nan 8.370 nan 0.000 0.441 322 K N 1.613 122.049 120.400 0.060 0.000 2.063 322 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 322 K C 1.457 178.139 176.600 0.136 0.000 1.048 322 K CA 1.441 57.776 56.287 0.081 0.000 0.928 322 K CB -0.163 32.358 32.500 0.034 0.000 0.713 322 K HN 0.482 nan 8.250 nan 0.000 0.442 323 N N 0.583 119.339 118.700 0.093 0.000 2.205 323 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 323 N C 1.759 177.322 175.510 0.089 0.000 1.015 323 N CA 0.975 54.074 53.050 0.082 0.000 0.862 323 N CB -0.104 38.416 38.487 0.056 0.000 0.986 323 N HN 0.124 nan 8.380 nan 0.000 0.429 324 L N 0.042 121.327 121.223 0.103 0.000 2.095 324 L HA -0.059 4.281 4.340 -0.000 0.000 0.204 324 L C 2.064 179.000 176.870 0.110 0.000 1.080 324 L CA 1.230 56.128 54.840 0.096 0.000 0.759 324 L CB -0.773 41.347 42.059 0.102 0.000 0.914 324 L HN 0.152 nan 8.230 nan 0.000 0.439 325 Y N 0.276 120.595 120.300 0.032 0.000 2.241 325 Y HA -0.300 4.250 4.550 -0.000 0.000 0.286 325 Y C 2.250 178.168 175.900 0.030 0.000 1.166 325 Y CA 2.044 60.161 58.100 0.029 0.000 1.203 325 Y CB -0.270 38.202 38.460 0.019 0.000 0.977 325 Y HN 0.354 nan 8.280 nan 0.000 0.529 326 N N 0.431 119.210 118.700 0.132 0.000 2.106 326 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 326 N C 1.739 177.219 175.510 -0.050 0.000 1.029 326 N CA 1.820 54.893 53.050 0.038 0.000 0.848 326 N CB -0.547 37.999 38.487 0.099 0.000 1.007 326 N HN 0.572 nan 8.380 nan 0.000 0.423 327 Q N 0.234 120.024 119.800 -0.016 0.000 2.181 327 Q HA -0.059 4.281 4.340 -0.000 0.000 0.205 327 Q C 2.058 178.023 176.000 -0.059 0.000 0.980 327 Q CA 0.809 56.598 55.803 -0.024 0.000 0.862 327 Q CB -0.046 28.692 28.738 -0.000 0.000 0.905 327 Q HN 0.378 nan 8.270 nan 0.000 0.429 328 L N 0.277 121.439 121.223 -0.100 0.000 2.007 328 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 328 L C 2.479 179.247 176.870 -0.170 0.000 1.073 328 L CA 0.996 55.763 54.840 -0.122 0.000 0.744 328 L CB -0.449 41.524 42.059 -0.144 0.000 0.898 328 L HN 0.123 nan 8.230 nan 0.000 0.435 329 K N 0.376 120.585 120.400 -0.318 0.000 2.049 329 K HA -0.347 3.973 4.320 -0.000 0.000 0.219 329 K C 2.069 178.607 176.600 -0.105 0.000 1.056 329 K CA 2.538 58.673 56.287 -0.253 0.000 0.946 329 K CB -0.217 32.112 32.500 -0.286 0.000 0.723 329 K HN 0.355 nan 8.250 nan 0.000 0.453 330 E N 0.538 120.690 120.200 -0.080 0.000 2.023 330 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 330 E C 2.112 178.698 176.600 -0.023 0.000 1.003 330 E CA 1.811 58.188 56.400 -0.037 0.000 0.809 330 E CB -0.260 29.424 29.700 -0.027 0.000 0.755 330 E HN 0.410 nan 8.360 nan 0.000 0.449 331 I N 0.975 121.528 120.570 -0.028 0.000 2.118 331 I HA -0.399 3.771 4.170 -0.000 0.000 0.241 331 I C 2.839 178.963 176.117 0.012 0.000 1.070 331 I CA 1.294 62.590 61.300 -0.007 0.000 1.327 331 I CB -0.476 37.503 38.000 -0.034 0.000 1.034 331 I HN 0.381 nan 8.210 nan 0.000 0.405 332 C N 0.611 119.911 119.300 0.000 0.000 2.398 332 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 332 C C 2.698 177.702 174.990 0.022 0.000 1.222 332 C CA 1.216 60.249 59.018 0.024 0.000 1.746 332 C CB -1.485 26.276 27.740 0.035 0.000 2.039 332 C HN 0.548 nan 8.230 nan 0.000 0.470 333 N N 0.731 119.434 118.700 0.005 0.000 2.069 333 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 333 N C 1.636 177.146 175.510 0.000 0.000 1.031 333 N CA 1.325 54.378 53.050 0.004 0.000 0.852 333 N CB -0.577 37.908 38.487 -0.002 0.000 1.018 333 N HN 0.611 nan 8.380 nan 0.000 0.423 334 E N 0.225 120.425 120.200 -0.001 0.000 2.130 334 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 334 E C 1.073 177.656 176.600 -0.027 0.000 0.998 334 E CA 0.793 57.188 56.400 -0.007 0.000 0.806 334 E CB -0.118 29.586 29.700 0.007 0.000 0.738 334 E HN 0.388 nan 8.360 nan 0.000 0.459 335 L N -0.210 121.000 121.223 -0.023 0.000 2.653 335 L HA 0.252 4.592 4.340 -0.000 0.000 0.231 335 L C 0.864 177.717 176.870 -0.028 0.000 1.153 335 L CA -0.053 54.753 54.840 -0.055 0.000 0.933 335 L CB -0.108 41.923 42.059 -0.047 0.000 1.175 335 L HN 0.114 nan 8.230 nan 0.000 0.473 336 G N 1.651 110.444 108.800 -0.011 0.000 2.359 336 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.298 336 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.298 336 G C -0.390 174.524 174.900 0.023 0.000 1.030 336 G CA 0.166 45.266 45.100 0.001 0.000 1.149 336 G HN 0.292 nan 8.290 nan 0.000 0.512 337 L N -0.555 120.695 121.223 0.045 0.000 2.371 337 L HA 0.554 4.894 4.340 -0.000 0.000 0.262 337 L C -0.131 176.796 176.870 0.096 0.000 1.006 337 L CA -1.399 53.497 54.840 0.093 0.000 0.818 337 L CB 2.116 44.261 42.059 0.143 0.000 1.354 337 L HN 0.167 nan 8.230 nan 0.000 0.415 338 N N 1.266 120.028 118.700 0.103 0.000 2.457 338 N HA 0.172 4.912 4.740 -0.000 0.000 0.250 338 N C 0.462 176.043 175.510 0.119 0.000 0.982 338 N CA -0.328 52.760 53.050 0.063 0.000 0.941 338 N CB 1.245 39.729 38.487 -0.005 0.000 1.120 338 N HN 0.619 nan 8.380 nan 0.000 0.505 339 I N 3.263 123.906 120.570 0.122 0.000 2.657 339 I HA -0.150 4.020 4.170 -0.000 0.000 0.261 339 I C 1.177 177.396 176.117 0.171 0.000 1.212 339 I CA 1.475 62.876 61.300 0.170 0.000 1.453 339 I CB -0.002 37.981 38.000 -0.029 0.000 1.092 339 I HN 0.649 nan 8.210 nan 0.000 0.452 340 E N -0.312 119.926 120.200 0.063 0.000 2.502 340 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 340 E C 0.867 177.404 176.600 -0.104 0.000 1.062 340 E CA 0.292 56.706 56.400 0.023 0.000 0.867 340 E CB -0.004 29.710 29.700 0.024 0.000 0.888 340 E HN 0.495 nan 8.360 nan 0.000 0.510 341 D N -0.639 119.572 120.400 -0.315 0.000 2.355 341 D HA -0.047 4.593 4.640 -0.000 0.000 0.218 341 D C 0.645 176.565 176.300 -0.633 0.000 1.004 341 D CA 0.861 54.514 54.000 -0.579 0.000 0.880 341 D CB 0.187 40.445 40.800 -0.904 0.000 0.911 341 D HN 0.371 nan 8.370 nan 0.000 0.528 342 Y N -0.821 119.484 120.300 0.009 0.000 2.652 342 Y HA 0.364 4.914 4.550 -0.000 0.000 0.275 342 Y C 0.762 176.664 175.900 0.004 0.000 1.133 342 Y CA -0.356 57.744 58.100 -0.001 0.000 1.246 342 Y CB 1.155 39.610 38.460 -0.008 0.000 1.334 342 Y HN -0.244 nan 8.280 nan 0.000 0.493 343 I N 2.866 123.549 120.570 0.189 0.000 2.411 343 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 343 I C -0.652 175.529 176.117 0.105 0.000 1.012 343 I CA -0.489 60.901 61.300 0.149 0.000 1.119 343 I CB 1.112 39.270 38.000 0.263 0.000 1.261 343 I HN 0.162 nan 8.210 nan 0.000 0.448 344 E N 0.000 120.220 120.200 0.034 0.000 2.725 344 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 344 E CA 0.000 56.404 56.400 0.007 0.000 0.976 344 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440