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 3gsg_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.540 177.584 -0.073 0.000 1.274 4 A CA 0.000 52.053 52.037 0.027 0.000 0.836 4 A CB 0.000 19.037 19.000 0.061 0.000 0.831 5 P HA 0.184 nan 4.420 nan 0.000 0.264 5 P C 0.820 178.028 177.300 -0.153 0.000 1.193 5 P CA 0.074 63.045 63.100 -0.215 0.000 0.763 5 P CB 0.695 32.160 31.700 -0.393 0.000 0.810 6 Q N 2.233 121.981 119.800 -0.087 0.000 2.135 6 Q HA -0.280 4.065 4.340 0.008 0.000 0.204 6 Q C 1.967 177.928 176.000 -0.066 0.000 0.981 6 Q CA 1.535 57.311 55.803 -0.045 0.000 0.856 6 Q CB -0.024 28.697 28.738 -0.027 0.000 0.902 6 Q HN 0.547 nan 8.270 nan 0.000 0.425 7 Q N 0.161 119.891 119.800 -0.116 0.000 2.077 7 Q HA -0.218 4.126 4.340 0.008 0.000 0.206 7 Q C 1.964 177.864 176.000 -0.166 0.000 0.989 7 Q CA 1.964 57.685 55.803 -0.137 0.000 0.853 7 Q CB -0.173 28.460 28.738 -0.174 0.000 0.907 7 Q HN 0.531 nan 8.270 nan 0.000 0.418 8 I N 0.553 120.976 120.570 -0.244 0.000 2.142 8 I HA -0.276 3.899 4.170 0.008 0.000 0.240 8 I C 2.328 178.377 176.117 -0.114 0.000 1.078 8 I CA 1.363 62.530 61.300 -0.222 0.000 1.343 8 I CB -0.598 37.204 38.000 -0.330 0.000 1.046 8 I HN 0.359 nan 8.210 nan 0.000 0.405 9 N N 1.274 119.989 118.700 0.024 0.000 2.021 9 N HA -0.259 4.486 4.740 0.008 0.000 0.198 9 N C 1.487 177.061 175.510 0.106 0.000 1.041 9 N CA 2.285 55.439 53.050 0.174 0.000 0.862 9 N CB -0.055 38.561 38.487 0.215 0.000 1.048 9 N HN 0.209 nan 8.380 nan 0.000 0.427 10 D N -0.203 120.223 120.400 0.044 0.000 2.097 10 D HA -0.129 4.516 4.640 0.008 0.000 0.195 10 D C 1.926 178.228 176.300 0.004 0.000 0.989 10 D CA 0.715 54.740 54.000 0.040 0.000 0.827 10 D CB -0.469 40.337 40.800 0.011 0.000 0.966 10 D HN 0.361 nan 8.370 nan 0.000 0.456 11 I N 0.510 121.047 120.570 -0.055 0.000 2.226 11 I HA -0.211 3.964 4.170 0.008 0.000 0.245 11 I C 2.101 178.157 176.117 -0.101 0.000 1.100 11 I CA 0.892 62.151 61.300 -0.067 0.000 1.374 11 I CB -0.124 37.830 38.000 -0.078 0.000 1.057 11 I HN -0.183 nan 8.210 nan 0.000 0.413 12 V N 0.444 120.228 119.914 -0.217 0.000 2.237 12 V HA -0.360 3.764 4.120 0.008 0.000 0.245 12 V C 2.412 178.384 176.094 -0.203 0.000 1.046 12 V CA 2.555 64.651 62.300 -0.340 0.000 1.007 12 V CB -1.186 30.101 31.823 -0.893 0.000 0.638 12 V HN 0.483 nan 8.190 nan 0.000 0.445 13 H N -0.133 118.911 119.070 -0.045 0.000 2.319 13 H HA -0.127 4.434 4.556 0.008 0.000 0.299 13 H C 2.540 177.900 175.328 0.054 0.000 1.092 13 H CA 1.904 58.034 56.048 0.136 0.000 1.302 13 H CB -0.107 29.748 29.762 0.154 0.000 1.373 13 H HN 0.264 nan 8.280 nan 0.000 0.497 14 R N -0.498 120.076 120.500 0.124 0.000 2.152 14 R HA -0.075 4.269 4.340 0.008 0.000 0.232 14 R C 1.834 178.141 176.300 0.013 0.000 1.117 14 R CA 1.691 57.827 56.100 0.060 0.000 0.981 14 R CB 0.037 30.361 30.300 0.040 0.000 0.870 14 R HN 0.323 nan 8.270 nan 0.000 0.451 15 T N 0.493 115.036 114.554 -0.018 0.000 2.901 15 T HA 0.083 4.438 4.350 0.008 0.000 0.252 15 T C 1.730 176.370 174.700 -0.100 0.000 1.035 15 T CA 0.481 62.558 62.100 -0.038 0.000 1.142 15 T CB 0.154 69.007 68.868 -0.025 0.000 0.869 15 T HN 0.002 nan 8.240 nan 0.000 0.442 16 I N 1.905 122.361 120.570 -0.190 0.000 2.406 16 I HA -0.064 4.111 4.170 0.008 0.000 0.249 16 I C 2.587 178.430 176.117 -0.457 0.000 1.122 16 I CA 1.223 62.276 61.300 -0.413 0.000 1.431 16 I CB -1.816 35.708 38.000 -0.793 0.000 1.087 16 I HN 0.229 nan 8.210 nan 0.000 0.424 17 T N 2.469 116.849 114.554 -0.290 0.000 2.607 17 T HA -0.112 4.243 4.350 0.008 0.000 0.267 17 T C -0.223 174.394 174.700 -0.138 0.000 1.049 17 T CA 1.988 63.981 62.100 -0.178 0.000 1.162 17 T CB -1.334 67.563 68.868 0.049 0.000 0.863 17 T HN 0.229 nan 8.240 nan 0.000 0.424 18 P HA 0.014 nan 4.420 nan 0.000 0.218 18 P C 1.601 178.844 177.300 -0.096 0.000 1.149 18 P CA 0.456 63.516 63.100 -0.066 0.000 0.817 18 P CB -0.163 31.517 31.700 -0.034 0.000 0.785 19 L N -0.446 120.696 121.223 -0.134 0.000 1.989 19 L HA -0.173 4.172 4.340 0.008 0.000 0.211 19 L C 2.210 178.943 176.870 -0.228 0.000 1.071 19 L CA 1.881 56.625 54.840 -0.160 0.000 0.749 19 L CB -1.196 40.758 42.059 -0.175 0.000 0.890 19 L HN -0.143 nan 8.230 nan 0.000 0.431 20 I N -0.531 119.870 120.570 -0.281 0.000 2.163 20 I HA -0.300 3.875 4.170 0.008 0.000 0.243 20 I C 2.531 178.555 176.117 -0.154 0.000 1.085 20 I CA 1.565 62.710 61.300 -0.259 0.000 1.347 20 I CB -0.404 37.426 38.000 -0.283 0.000 1.044 20 I HN 0.400 nan 8.210 nan 0.000 0.408 21 E N 1.075 121.207 120.200 -0.113 0.000 2.038 21 E HA -0.293 4.062 4.350 0.008 0.000 0.195 21 E C 2.153 178.719 176.600 -0.057 0.000 1.000 21 E CA 1.733 58.095 56.400 -0.063 0.000 0.803 21 E CB -0.315 29.361 29.700 -0.040 0.000 0.750 21 E HN 0.377 nan 8.360 nan 0.000 0.448 22 Q N -0.939 118.825 119.800 -0.061 0.000 2.167 22 Q HA -0.111 4.233 4.340 0.008 0.000 0.202 22 Q C 1.604 177.580 176.000 -0.039 0.000 0.970 22 Q CA 1.149 56.928 55.803 -0.039 0.000 0.855 22 Q CB 0.151 28.873 28.738 -0.026 0.000 0.911 22 Q HN 0.329 nan 8.270 nan 0.000 0.438 23 Q N 0.075 119.828 119.800 -0.078 0.000 2.425 23 Q HA 0.021 4.366 4.340 0.008 0.000 0.204 23 Q C -0.194 175.766 176.000 -0.066 0.000 0.933 23 Q CA 0.225 55.984 55.803 -0.072 0.000 0.939 23 Q CB 0.577 29.205 28.738 -0.184 0.000 1.044 23 Q HN 0.152 nan 8.270 nan 0.000 0.513 24 K N 0.444 120.800 120.400 -0.072 0.000 3.244 24 K HA -0.181 4.143 4.320 0.008 0.000 0.270 24 K C -0.441 176.122 176.600 -0.061 0.000 1.016 24 K CA 0.453 56.707 56.287 -0.054 0.000 0.754 24 K CB -2.533 29.949 32.500 -0.030 0.000 1.326 24 K HN 0.340 nan 8.250 nan 0.000 0.465 25 I N 1.541 122.052 120.570 -0.099 0.000 2.379 25 I HA 0.024 4.198 4.170 0.008 0.000 0.290 25 I C -0.739 175.370 176.117 -0.014 0.000 1.063 25 I CA -2.061 59.190 61.300 -0.082 0.000 1.351 25 I CB 0.838 38.719 38.000 -0.199 0.000 1.410 25 I HN -0.021 nan 8.210 nan 0.000 0.505 26 P HA -0.037 nan 4.420 nan 0.000 0.216 26 P C 0.408 177.800 177.300 0.152 0.000 1.153 26 P CA 0.603 63.706 63.100 0.006 0.000 0.848 26 P CB 0.280 31.885 31.700 -0.158 0.000 0.787 27 G N -1.506 107.423 108.800 0.216 0.000 2.733 27 G HA2 0.660 4.625 3.960 0.008 0.000 0.297 27 G HA3 0.660 4.625 3.960 0.008 0.000 0.297 27 G C -1.956 173.196 174.900 0.419 0.000 1.422 27 G CA -0.360 44.936 45.100 0.326 0.000 0.942 27 G HN 0.040 nan 8.290 nan 0.000 0.510 28 M N 1.168 121.047 119.600 0.465 0.000 2.413 28 M HA 0.718 5.202 4.480 0.008 0.000 0.287 28 M C -1.320 175.290 176.300 0.518 0.000 1.186 28 M CA -0.568 54.973 55.300 0.401 0.000 0.927 28 M CB 2.304 35.019 32.600 0.192 0.000 1.715 28 M HN 1.000 nan 8.290 nan 0.000 0.478 29 A N 3.380 126.356 122.820 0.260 0.000 2.371 29 A HA 0.877 5.201 4.320 0.008 0.000 0.311 29 A C -1.690 176.074 177.584 0.300 0.000 1.068 29 A CA -0.613 51.608 52.037 0.305 0.000 0.744 29 A CB 1.680 20.805 19.000 0.210 0.000 1.239 29 A HN 0.611 nan 8.150 nan 0.000 0.435 30 V N 1.064 121.260 119.914 0.470 0.000 2.709 30 V HA 0.765 4.890 4.120 0.008 0.000 0.308 30 V C 0.134 176.513 176.094 0.474 0.000 1.062 30 V CA -0.279 62.286 62.300 0.443 0.000 0.901 30 V CB 1.780 33.900 31.823 0.494 0.000 1.003 30 V HN 1.368 nan 8.190 nan 0.000 0.425 31 A N 4.062 127.099 122.820 0.361 0.000 2.342 31 A HA 0.903 5.228 4.320 0.008 0.000 0.323 31 A C -1.030 176.685 177.584 0.219 0.000 1.125 31 A CA -0.580 51.620 52.037 0.272 0.000 0.785 31 A CB 1.737 20.880 19.000 0.237 0.000 1.221 31 A HN 0.675 nan 8.150 nan 0.000 0.463 32 V N 3.990 124.035 119.914 0.219 0.000 2.448 32 V HA 0.340 4.465 4.120 0.008 0.000 0.295 32 V C -0.495 175.705 176.094 0.175 0.000 1.025 32 V CA -0.496 61.925 62.300 0.201 0.000 0.859 32 V CB 1.593 33.556 31.823 0.234 0.000 0.988 32 V HN 0.741 nan 8.190 nan 0.000 0.431 33 I N 5.277 125.916 120.570 0.115 0.000 2.297 33 I HA 0.326 4.501 4.170 0.008 0.000 0.291 33 I C -0.889 175.328 176.117 0.166 0.000 1.033 33 I CA -0.275 61.074 61.300 0.081 0.000 1.253 33 I CB 0.893 38.875 38.000 -0.030 0.000 1.396 33 I HN 0.677 nan 8.210 nan 0.000 0.476 34 Y N 6.263 126.634 120.300 0.118 0.000 2.326 34 Y HA 0.268 4.823 4.550 0.008 0.000 0.329 34 Y C 0.489 176.440 175.900 0.084 0.000 0.973 34 Y CA -0.542 57.613 58.100 0.093 0.000 1.162 34 Y CB 1.031 39.549 38.460 0.097 0.000 1.147 34 Y HN 0.658 nan 8.280 nan 0.000 0.456 35 Q N 4.628 124.180 119.800 -0.414 0.000 2.453 35 Q HA -0.278 4.067 4.340 0.008 0.000 0.294 35 Q C 1.107 177.039 176.000 -0.115 0.000 1.295 35 Q CA 1.241 56.869 55.803 -0.292 0.000 0.853 35 Q CB -1.538 27.014 28.738 -0.311 0.000 1.193 35 Q HN 1.370 nan 8.270 nan 0.000 0.461 36 G N -1.119 107.624 108.800 -0.095 0.000 2.284 36 G HA2 -0.308 3.657 3.960 0.008 0.000 0.247 36 G HA3 -0.308 3.657 3.960 0.008 0.000 0.247 36 G C 0.059 174.916 174.900 -0.071 0.000 1.012 36 G CA 0.393 45.441 45.100 -0.086 0.000 0.618 36 G HN 0.182 nan 8.290 nan 0.000 0.521 37 K N 1.815 122.197 120.400 -0.031 0.000 2.172 37 K HA 0.482 4.807 4.320 0.008 0.000 0.276 37 K C -2.668 173.786 176.600 -0.244 0.000 1.013 37 K CA -1.735 54.472 56.287 -0.134 0.000 0.913 37 K CB 2.409 34.841 32.500 -0.112 0.000 1.055 37 K HN 0.201 nan 8.250 nan 0.000 0.461 38 P HA 0.264 nan 4.420 nan 0.000 0.288 38 P C -1.370 175.320 177.300 -1.015 0.000 1.267 38 P CA -0.367 62.394 63.100 -0.565 0.000 0.815 38 P CB 0.476 31.866 31.700 -0.516 0.000 0.989 39 Y N 1.432 121.426 120.300 -0.510 0.000 2.391 39 Y HA 0.450 5.004 4.550 0.008 0.000 0.341 39 Y C -0.115 175.414 175.900 -0.619 0.000 0.965 39 Y CA -0.528 57.278 58.100 -0.491 0.000 1.067 39 Y CB 1.734 40.112 38.460 -0.136 0.000 1.199 39 Y HN 0.282 nan 8.280 nan 0.000 0.450 40 Y N 2.586 122.665 120.300 -0.369 0.000 2.446 40 Y HA 0.708 5.262 4.550 0.007 0.000 0.338 40 Y C -1.014 174.368 175.900 -0.864 0.000 1.055 40 Y CA -1.726 56.159 58.100 -0.360 0.000 1.101 40 Y CB 1.348 39.693 38.460 -0.193 0.000 1.221 40 Y HN 0.385 nan 8.280 nan 0.000 0.460 41 F N 0.239 120.248 119.950 0.099 0.000 2.588 41 F HA 0.578 5.109 4.527 0.008 0.000 0.314 41 F C -0.322 175.277 175.800 -0.335 0.000 1.134 41 F CA -0.960 56.884 58.000 -0.260 0.000 0.961 41 F CB 2.268 41.045 39.000 -0.372 0.000 1.239 41 F HN 0.411 nan 8.300 nan 0.000 0.448 42 T N -1.312 112.993 114.554 -0.416 0.000 2.906 42 T HA 0.715 5.069 4.350 0.008 0.000 0.295 42 T C -1.528 172.958 174.700 -0.356 0.000 1.075 42 T CA -0.710 61.300 62.100 -0.150 0.000 1.005 42 T CB 2.116 70.997 68.868 0.022 0.000 1.136 42 T HN 0.598 nan 8.240 nan 0.000 0.498 43 W N 0.097 121.480 121.300 0.138 0.000 3.217 43 W HA 0.492 5.156 4.660 0.007 0.000 0.323 43 W C 0.798 177.346 176.519 0.047 0.000 1.216 43 W CA -0.189 57.212 57.345 0.093 0.000 1.194 43 W CB 1.664 31.187 29.460 0.105 0.000 1.397 43 W HN 1.387 nan 8.180 nan 0.000 0.537 44 G N 1.403 110.308 108.800 0.174 0.000 2.552 44 G HA2 -0.314 3.651 3.960 0.008 0.000 0.265 44 G HA3 -0.314 3.651 3.960 0.008 0.000 0.265 44 G C -1.664 173.102 174.900 -0.223 0.000 1.234 44 G CA -0.012 45.112 45.100 0.041 0.000 0.944 44 G HN 0.499 nan 8.290 nan 0.000 0.568 45 Y N 0.296 120.683 120.300 0.144 0.000 2.376 45 Y HA 0.612 5.166 4.550 0.008 0.000 0.340 45 Y C 1.312 177.309 175.900 0.162 0.000 0.965 45 Y CA 0.135 58.308 58.100 0.122 0.000 1.078 45 Y CB 1.917 40.413 38.460 0.060 0.000 1.193 45 Y HN 0.829 nan 8.280 nan 0.000 0.452 46 A N 1.226 124.203 122.820 0.262 0.000 1.970 46 A HA -0.044 4.280 4.320 0.008 0.000 0.216 46 A C 0.297 178.089 177.584 0.347 0.000 1.170 46 A CA 1.515 53.681 52.037 0.216 0.000 0.645 46 A CB 0.032 19.090 19.000 0.097 0.000 0.816 46 A HN 0.641 nan 8.150 nan 0.000 0.447 47 D N -1.238 119.392 120.400 0.383 0.000 2.479 47 D HA 0.404 5.048 4.640 0.008 0.000 0.246 47 D C 0.622 177.092 176.300 0.283 0.000 1.336 47 D CA -0.448 53.803 54.000 0.420 0.000 0.967 47 D CB 0.665 41.698 40.800 0.389 0.000 1.275 47 D HN 0.129 nan 8.370 nan 0.000 0.577 48 I N 2.241 122.924 120.570 0.188 0.000 2.142 48 I HA -0.246 3.929 4.170 0.008 0.000 0.240 48 I C 2.509 178.565 176.117 -0.101 0.000 1.078 48 I CA 1.406 62.641 61.300 -0.107 0.000 1.343 48 I CB -0.106 37.730 38.000 -0.273 0.000 1.046 48 I HN 0.459 nan 8.210 nan 0.000 0.405 49 A N 0.649 123.455 122.820 -0.024 0.000 1.917 49 A HA -0.232 4.093 4.320 0.008 0.000 0.219 49 A C 2.161 179.734 177.584 -0.018 0.000 1.182 49 A CA 1.808 53.817 52.037 -0.047 0.000 0.633 49 A CB -0.453 18.505 19.000 -0.071 0.000 0.819 49 A HN 0.392 nan 8.150 nan 0.000 0.448 50 K N -0.981 119.445 120.400 0.042 0.000 2.417 50 K HA 0.146 4.471 4.320 0.008 0.000 0.196 50 K C -0.343 176.314 176.600 0.095 0.000 1.023 50 K CA 0.092 56.420 56.287 0.069 0.000 1.122 50 K CB 0.184 32.749 32.500 0.109 0.000 0.850 50 K HN 0.442 nan 8.250 nan 0.000 0.521 51 K N 1.240 121.687 120.400 0.077 0.000 3.016 51 K HA -0.175 4.149 4.320 0.008 0.000 0.262 51 K C -0.736 176.091 176.600 0.379 0.000 1.043 51 K CA 0.562 56.944 56.287 0.158 0.000 0.761 51 K CB -0.967 31.591 32.500 0.095 0.000 1.230 51 K HN 0.179 nan 8.250 nan 0.000 0.485 52 Q N 0.551 120.558 119.800 0.346 0.000 2.294 52 Q HA 0.209 4.554 4.340 0.008 0.000 0.257 52 Q C -2.122 174.016 176.000 0.229 0.000 0.955 52 Q CA -1.846 54.106 55.803 0.249 0.000 0.936 52 Q CB 0.825 29.677 28.738 0.190 0.000 1.188 52 Q HN 0.145 nan 8.270 nan 0.000 0.420 53 P HA 0.113 nan 4.420 nan 0.000 0.276 53 P C -0.219 177.063 177.300 -0.029 0.000 1.244 53 P CA -0.447 62.547 63.100 -0.175 0.000 0.801 53 P CB 0.896 32.486 31.700 -0.183 0.000 1.006 54 V N 1.957 121.869 119.914 -0.003 0.000 2.572 54 V HA 0.218 4.342 4.120 0.008 0.000 0.291 54 V C 1.249 177.388 176.094 0.075 0.000 1.039 54 V CA 0.633 63.002 62.300 0.115 0.000 1.055 54 V CB 0.159 32.155 31.823 0.289 0.000 0.969 54 V HN 0.851 nan 8.190 nan 0.000 0.482 55 T N 1.438 116.039 114.554 0.078 0.000 2.910 55 T HA 0.359 4.714 4.350 0.008 0.000 0.287 55 T C 0.507 175.233 174.700 0.042 0.000 1.050 55 T CA -0.738 61.378 62.100 0.027 0.000 1.011 55 T CB 1.646 70.505 68.868 -0.014 0.000 1.195 55 T HN 0.463 nan 8.240 nan 0.000 0.540 56 Q N -0.368 119.402 119.800 -0.051 0.000 2.500 56 Q HA -0.051 4.293 4.340 0.008 0.000 0.213 56 Q C 1.313 177.244 176.000 -0.115 0.000 0.974 56 Q CA 1.104 56.826 55.803 -0.135 0.000 0.918 56 Q CB -0.113 28.429 28.738 -0.326 0.000 0.980 56 Q HN 0.586 nan 8.270 nan 0.000 0.505 57 Q N -0.923 118.829 119.800 -0.080 0.000 2.247 57 Q HA 0.096 4.440 4.340 0.008 0.000 0.211 57 Q C -0.138 175.845 176.000 -0.029 0.000 0.861 57 Q CA 0.195 55.933 55.803 -0.109 0.000 0.949 57 Q CB 0.992 29.638 28.738 -0.153 0.000 1.115 57 Q HN 0.052 nan 8.270 nan 0.000 0.507 58 T N 1.355 115.932 114.554 0.037 0.000 2.902 58 T HA 0.172 4.526 4.350 0.008 0.000 0.301 58 T C -0.019 174.713 174.700 0.052 0.000 1.012 58 T CA 0.091 62.200 62.100 0.014 0.000 1.151 58 T CB 0.291 69.146 68.868 -0.022 0.000 0.946 58 T HN 0.156 nan 8.240 nan 0.000 0.542 59 L N 4.028 125.249 121.223 -0.004 0.000 2.276 59 L HA 0.485 4.830 4.340 0.008 0.000 0.286 59 L C -0.501 176.356 176.870 -0.022 0.000 1.061 59 L CA -0.499 54.369 54.840 0.047 0.000 0.807 59 L CB 0.394 42.439 42.059 -0.024 0.000 1.177 59 L HN 0.549 nan 8.230 nan 0.000 0.429 60 F N 0.793 120.804 119.950 0.103 0.000 2.522 60 F HA 0.342 4.873 4.527 0.007 0.000 0.324 60 F C 0.459 176.067 175.800 -0.320 0.000 1.077 60 F CA -0.842 57.173 58.000 0.025 0.000 0.944 60 F CB 1.480 40.628 39.000 0.245 0.000 1.175 60 F HN 0.393 nan 8.300 nan 0.000 0.468 61 E N 2.806 122.517 120.200 -0.815 0.000 2.257 61 E HA 0.142 4.496 4.350 0.008 0.000 0.278 61 E C 0.500 177.053 176.600 -0.077 0.000 1.049 61 E CA -0.023 56.092 56.400 -0.475 0.000 0.876 61 E CB 0.777 30.113 29.700 -0.607 0.000 1.035 61 E HN 0.615 nan 8.360 nan 0.000 0.419 62 L N 2.951 124.195 121.223 0.036 0.000 2.395 62 L HA 0.047 4.392 4.340 0.008 0.000 0.218 62 L C 1.513 178.491 176.870 0.181 0.000 1.130 62 L CA 0.520 55.444 54.840 0.141 0.000 0.826 62 L CB -0.834 41.310 42.059 0.141 0.000 0.941 62 L HN 0.918 nan 8.230 nan 0.000 0.451 63 G N 0.428 109.336 108.800 0.179 0.000 2.622 63 G HA2 -0.401 3.563 3.960 0.008 0.000 0.307 63 G HA3 -0.401 3.563 3.960 0.008 0.000 0.307 63 G C 0.895 175.947 174.900 0.254 0.000 1.226 63 G CA 0.465 45.708 45.100 0.239 0.000 0.997 63 G HN 0.222 nan 8.290 nan 0.000 0.551 64 S N 0.069 115.920 115.700 0.251 0.000 2.507 64 S HA 0.065 4.540 4.470 0.008 0.000 0.235 64 S C 2.354 177.086 174.600 0.220 0.000 0.988 64 S CA 1.264 59.625 58.200 0.268 0.000 0.944 64 S CB -0.037 63.357 63.200 0.322 0.000 0.762 64 S HN 0.731 nan 8.310 nan 0.000 0.526 65 V N 1.830 121.860 119.914 0.193 0.000 2.867 65 V HA -0.148 3.976 4.120 0.008 0.000 0.260 65 V C 2.144 178.354 176.094 0.193 0.000 1.099 65 V CA 1.425 63.818 62.300 0.155 0.000 1.122 65 V CB -0.936 31.000 31.823 0.187 0.000 0.708 65 V HN 0.453 nan 8.190 nan 0.000 0.490 66 S N -0.088 115.750 115.700 0.230 0.000 2.402 66 S HA -0.264 4.211 4.470 0.008 0.000 0.233 66 S C 1.935 176.691 174.600 0.259 0.000 1.030 66 S CA 1.479 59.839 58.200 0.266 0.000 1.003 66 S CB -0.298 62.998 63.200 0.160 0.000 0.813 66 S HN 0.646 nan 8.310 nan 0.000 0.477 67 K N 0.845 121.356 120.400 0.184 0.000 2.209 67 K HA -0.106 4.218 4.320 0.008 0.000 0.204 67 K C 2.481 179.120 176.600 0.065 0.000 1.048 67 K CA 1.586 57.966 56.287 0.156 0.000 0.940 67 K CB -0.461 32.155 32.500 0.194 0.000 0.729 67 K HN 0.640 nan 8.250 nan 0.000 0.451 68 T N -1.115 113.375 114.554 -0.106 0.000 2.777 68 T HA -0.115 4.239 4.350 0.008 0.000 0.266 68 T C 1.760 176.477 174.700 0.030 0.000 1.040 68 T CA 0.876 62.738 62.100 -0.396 0.000 1.141 68 T CB -0.427 67.798 68.868 -1.072 0.000 0.868 68 T HN 0.017 nan 8.240 nan 0.000 0.444 69 F N 2.289 122.293 119.950 0.089 0.000 2.102 69 F HA -0.001 4.530 4.527 0.007 0.000 0.298 69 F C 3.051 178.905 175.800 0.089 0.000 1.105 69 F CA 1.508 59.511 58.000 0.004 0.000 1.239 69 F CB -1.267 37.608 39.000 -0.208 0.000 0.991 69 F HN 0.138 nan 8.300 nan 0.000 0.474 70 T N -0.430 114.324 114.554 0.334 0.000 2.684 70 T HA -0.191 4.164 4.350 0.008 0.000 0.267 70 T C 2.366 177.260 174.700 0.323 0.000 1.036 70 T CA 1.540 63.850 62.100 0.349 0.000 1.148 70 T CB -1.176 67.894 68.868 0.336 0.000 0.863 70 T HN 0.452 nan 8.240 nan 0.000 0.436 71 G N 0.961 109.929 108.800 0.280 0.000 2.446 71 G HA2 -0.193 3.772 3.960 0.008 0.000 0.217 71 G HA3 -0.193 3.772 3.960 0.008 0.000 0.217 71 G C 1.722 176.797 174.900 0.293 0.000 1.168 71 G CA 0.997 46.266 45.100 0.281 0.000 0.771 71 G HN 0.444 nan 8.290 nan 0.000 0.551 72 V N 0.636 120.727 119.914 0.296 0.000 2.307 72 V HA -0.112 4.012 4.120 0.008 0.000 0.245 72 V C 2.685 178.900 176.094 0.202 0.000 1.045 72 V CA 1.600 64.079 62.300 0.298 0.000 1.024 72 V CB -0.450 31.646 31.823 0.455 0.000 0.651 72 V HN 0.349 nan 8.190 nan 0.000 0.449 73 L N 1.323 122.634 121.223 0.147 0.000 2.079 73 L HA -0.076 4.269 4.340 0.008 0.000 0.210 73 L C 2.301 179.174 176.870 0.005 0.000 1.081 73 L CA 2.445 57.287 54.840 0.002 0.000 0.752 73 L CB -1.219 40.747 42.059 -0.154 0.000 0.896 73 L HN 0.280 nan 8.230 nan 0.000 0.433 74 G N -1.217 107.641 108.800 0.096 0.000 2.418 74 G HA2 -0.204 3.761 3.960 0.008 0.000 0.217 74 G HA3 -0.204 3.761 3.960 0.008 0.000 0.217 74 G C 1.515 176.521 174.900 0.177 0.000 1.158 74 G CA 0.547 45.717 45.100 0.116 0.000 0.771 74 G HN 0.586 nan 8.290 nan 0.000 0.545 75 G N 0.512 109.433 108.800 0.202 0.000 2.422 75 G HA2 -0.196 3.768 3.960 0.008 0.000 0.218 75 G HA3 -0.196 3.768 3.960 0.008 0.000 0.218 75 G C 1.421 176.382 174.900 0.100 0.000 1.146 75 G CA 1.325 46.523 45.100 0.163 0.000 0.769 75 G HN 0.503 nan 8.290 nan 0.000 0.547 76 D N 0.625 121.070 120.400 0.075 0.000 2.097 76 D HA -0.005 4.639 4.640 0.008 0.000 0.195 76 D C 2.672 178.974 176.300 0.004 0.000 0.989 76 D CA 1.500 55.519 54.000 0.033 0.000 0.827 76 D CB -0.251 40.557 40.800 0.013 0.000 0.966 76 D HN 0.236 nan 8.370 nan 0.000 0.456 77 A N -0.048 122.761 122.820 -0.018 0.000 1.933 77 A HA -0.102 4.223 4.320 0.008 0.000 0.218 77 A C 2.318 179.895 177.584 -0.011 0.000 1.175 77 A CA 1.086 53.095 52.037 -0.047 0.000 0.628 77 A CB -0.756 18.177 19.000 -0.113 0.000 0.814 77 A HN 0.400 nan 8.150 nan 0.000 0.444 78 I N -0.250 120.338 120.570 0.030 0.000 2.179 78 I HA -0.265 3.909 4.170 0.008 0.000 0.242 78 I C 2.931 179.074 176.117 0.044 0.000 1.088 78 I CA 1.111 62.444 61.300 0.055 0.000 1.357 78 I CB -0.332 37.725 38.000 0.095 0.000 1.051 78 I HN 0.333 nan 8.210 nan 0.000 0.409 79 A N 0.697 123.541 122.820 0.040 0.000 1.972 79 A HA -0.165 4.160 4.320 0.008 0.000 0.219 79 A C 2.318 179.912 177.584 0.017 0.000 1.169 79 A CA 1.323 53.378 52.037 0.030 0.000 0.635 79 A CB -0.539 18.478 19.000 0.030 0.000 0.810 79 A HN 0.334 nan 8.150 nan 0.000 0.446 80 R N -1.386 119.119 120.500 0.008 0.000 2.316 80 R HA 0.120 4.465 4.340 0.008 0.000 0.202 80 R C 1.314 177.617 176.300 0.005 0.000 1.029 80 R CA 0.544 56.643 56.100 -0.001 0.000 1.018 80 R CB -0.215 30.074 30.300 -0.018 0.000 0.888 80 R HN 0.698 nan 8.270 nan 0.000 0.471 81 G N 0.971 109.781 108.800 0.016 0.000 2.143 81 G HA2 -0.313 3.651 3.960 0.008 0.000 0.248 81 G HA3 -0.313 3.651 3.960 0.008 0.000 0.248 81 G C 0.486 175.404 174.900 0.031 0.000 0.991 81 G CA 0.571 45.687 45.100 0.027 0.000 0.689 81 G HN 0.450 nan 8.290 nan 0.000 0.522 82 E N -0.702 119.507 120.200 0.015 0.000 2.170 82 E HA 0.268 4.622 4.350 0.008 0.000 0.191 82 E C 1.489 178.108 176.600 0.031 0.000 0.981 82 E CA 1.124 57.529 56.400 0.008 0.000 0.830 82 E CB 0.191 29.865 29.700 -0.043 0.000 0.775 82 E HN 0.907 nan 8.360 nan 0.000 0.470 83 I N -2.742 117.839 120.570 0.018 0.000 3.095 83 I HA 0.488 4.663 4.170 0.008 0.000 0.310 83 I C -1.338 174.844 176.117 0.108 0.000 1.196 83 I CA -1.237 60.097 61.300 0.057 0.000 0.985 83 I CB 2.295 40.205 38.000 -0.150 0.000 1.250 83 I HN -0.363 nan 8.210 nan 0.000 0.446 84 K N 2.691 123.192 120.400 0.168 0.000 2.371 84 K HA 0.500 4.824 4.320 0.008 0.000 0.251 84 K C 0.073 176.769 176.600 0.159 0.000 0.934 84 K CA -0.792 55.579 56.287 0.140 0.000 0.798 84 K CB 2.903 35.477 32.500 0.123 0.000 1.204 84 K HN 0.625 nan 8.250 nan 0.000 0.427 85 L N 1.040 122.337 121.223 0.124 0.000 2.265 85 L HA -0.181 4.164 4.340 0.008 0.000 0.215 85 L C 1.988 178.897 176.870 0.066 0.000 1.117 85 L CA 1.404 56.297 54.840 0.088 0.000 0.782 85 L CB -0.263 41.797 42.059 0.003 0.000 0.914 85 L HN 0.709 nan 8.230 nan 0.000 0.441 86 S N -2.651 113.095 115.700 0.076 0.000 2.562 86 S HA -0.010 4.465 4.470 0.008 0.000 0.221 86 S C 0.572 175.234 174.600 0.103 0.000 0.975 86 S CA -0.313 57.928 58.200 0.069 0.000 0.918 86 S CB -0.410 62.827 63.200 0.062 0.000 0.772 86 S HN 0.220 nan 8.310 nan 0.000 0.531 87 D N 4.220 124.708 120.400 0.146 0.000 2.455 87 D HA 0.248 4.892 4.640 0.008 0.000 0.241 87 D C -2.519 173.886 176.300 0.175 0.000 1.138 87 D CA -1.371 52.729 54.000 0.166 0.000 0.877 87 D CB 0.550 41.526 40.800 0.293 0.000 1.187 87 D HN 0.174 nan 8.370 nan 0.000 0.451 88 P HA -0.009 nan 4.420 nan 0.000 0.266 88 P C 0.844 178.258 177.300 0.191 0.000 1.195 88 P CA 0.028 63.225 63.100 0.161 0.000 0.768 88 P CB 0.526 32.288 31.700 0.103 0.000 0.838 89 T N 0.753 115.464 114.554 0.261 0.000 2.737 89 T HA -0.169 4.185 4.350 0.008 0.000 0.269 89 T C 1.658 176.452 174.700 0.157 0.000 1.040 89 T CA 2.353 64.607 62.100 0.257 0.000 1.142 89 T CB -0.942 68.112 68.868 0.310 0.000 0.861 89 T HN 0.631 nan 8.240 nan 0.000 0.456 90 T N 0.247 114.858 114.554 0.094 0.000 3.007 90 T HA 0.008 4.362 4.350 0.008 0.000 0.270 90 T C 1.767 176.455 174.700 -0.021 0.000 1.107 90 T CA 1.035 63.145 62.100 0.017 0.000 1.118 90 T CB -0.230 68.644 68.868 0.009 0.000 0.889 90 T HN 0.393 nan 8.240 nan 0.000 0.506 91 K N 0.338 120.678 120.400 -0.101 0.000 2.103 91 K HA -0.132 4.193 4.320 0.008 0.000 0.207 91 K C 1.248 177.576 176.600 -0.452 0.000 1.048 91 K CA 1.477 57.562 56.287 -0.335 0.000 0.930 91 K CB -0.246 31.930 32.500 -0.539 0.000 0.716 91 K HN 0.599 nan 8.250 nan 0.000 0.444 92 Y N -2.757 117.579 120.300 0.061 0.000 2.449 92 Y HA 0.109 4.661 4.550 0.005 0.000 0.254 92 Y C 0.181 176.135 175.900 0.091 0.000 1.140 92 Y CA -0.721 57.402 58.100 0.038 0.000 1.272 92 Y CB 0.658 39.113 38.460 -0.008 0.000 1.114 92 Y HN 0.118 nan 8.280 nan 0.000 0.525 93 W N 3.556 124.846 121.300 -0.018 0.000 2.237 93 W HA 0.384 5.046 4.660 0.003 0.000 0.289 93 W C -2.477 173.979 176.519 -0.104 0.000 0.988 93 W CA -3.505 53.791 57.345 -0.081 0.000 1.671 93 W CB 0.964 30.325 29.460 -0.164 0.000 1.746 93 W HN -0.153 nan 8.180 nan 0.000 0.380 94 P HA -0.146 nan 4.420 nan 0.000 0.230 94 P C 0.800 178.059 177.300 -0.068 0.000 1.158 94 P CA 1.450 64.556 63.100 0.009 0.000 0.769 94 P CB 0.523 32.236 31.700 0.022 0.000 0.807 95 E N -0.308 119.835 120.200 -0.096 0.000 2.347 95 E HA 0.011 4.366 4.350 0.008 0.000 0.196 95 E C 1.013 177.346 176.600 -0.445 0.000 1.008 95 E CA 0.226 56.496 56.400 -0.216 0.000 0.852 95 E CB -0.613 29.012 29.700 -0.125 0.000 0.783 95 E HN 0.257 nan 8.360 nan 0.000 0.505 96 L N 2.062 122.886 121.223 -0.665 0.000 2.376 96 L HA 0.037 4.382 4.340 0.008 0.000 0.250 96 L C 0.898 177.560 176.870 -0.346 0.000 1.335 96 L CA 0.104 54.502 54.840 -0.736 0.000 1.214 96 L CB -0.268 41.155 42.059 -1.060 0.000 1.395 96 L HN 0.266 nan 8.230 nan 0.000 0.424 97 T N -2.566 111.865 114.554 -0.205 0.000 3.067 97 T HA 0.135 4.490 4.350 0.008 0.000 0.257 97 T C 1.043 175.751 174.700 0.012 0.000 1.105 97 T CA 0.149 62.206 62.100 -0.072 0.000 1.104 97 T CB 0.156 68.989 68.868 -0.058 0.000 0.925 97 T HN 0.426 nan 8.240 nan 0.000 0.498 98 A N 2.852 125.702 122.820 0.050 0.000 2.546 98 A HA 0.249 4.574 4.320 0.008 0.000 0.243 98 A C 1.705 179.408 177.584 0.199 0.000 1.063 98 A CA 0.049 52.170 52.037 0.139 0.000 0.757 98 A CB 0.166 19.292 19.000 0.210 0.000 0.991 98 A HN 0.667 nan 8.150 nan 0.000 0.503 99 K N 2.452 122.908 120.400 0.094 0.000 2.063 99 K HA -0.265 4.059 4.320 0.008 0.000 0.208 99 K C 1.553 178.183 176.600 0.051 0.000 1.048 99 K CA 1.641 57.967 56.287 0.064 0.000 0.928 99 K CB -0.230 32.278 32.500 0.013 0.000 0.713 99 K HN 0.826 nan 8.250 nan 0.000 0.442 100 Q N 0.504 120.284 119.800 -0.032 0.000 2.449 100 Q HA -0.193 4.152 4.340 0.008 0.000 0.214 100 Q C 1.014 176.894 176.000 -0.200 0.000 0.986 100 Q CA 1.512 57.197 55.803 -0.197 0.000 0.893 100 Q CB -0.587 27.902 28.738 -0.415 0.000 0.940 100 Q HN 0.636 nan 8.270 nan 0.000 0.477 101 W N 1.567 122.895 121.300 0.048 0.000 2.770 101 W HA 0.133 4.799 4.660 0.009 0.000 0.256 101 W C 0.609 177.180 176.519 0.086 0.000 1.291 101 W CA -0.204 57.201 57.345 0.100 0.000 1.396 101 W CB 0.013 29.519 29.460 0.077 0.000 1.114 101 W HN 0.138 nan 8.180 nan 0.000 0.637 102 N N 0.409 119.238 118.700 0.215 0.000 2.440 102 N HA 0.260 5.005 4.740 0.008 0.000 0.265 102 N C 1.013 176.602 175.510 0.132 0.000 1.239 102 N CA 1.908 55.050 53.050 0.153 0.000 0.909 102 N CB 0.538 39.082 38.487 0.094 0.000 1.066 102 N HN 0.216 nan 8.380 nan 0.000 0.474 103 G N 3.029 111.928 108.800 0.166 0.000 2.194 103 G HA2 -0.237 3.728 3.960 0.008 0.000 0.236 103 G HA3 -0.237 3.728 3.960 0.008 0.000 0.236 103 G C 0.129 175.187 174.900 0.264 0.000 0.987 103 G CA 0.031 45.239 45.100 0.179 0.000 0.635 103 G HN 0.569 nan 8.290 nan 0.000 0.520 104 I N 3.106 123.854 120.570 0.296 0.000 2.301 104 I HA 0.398 4.573 4.170 0.008 0.000 0.292 104 I C 1.152 177.563 176.117 0.489 0.000 1.046 104 I CA 0.157 61.709 61.300 0.421 0.000 1.282 104 I CB 1.054 39.258 38.000 0.340 0.000 1.409 104 I HN 0.304 nan 8.210 nan 0.000 0.484 105 T N 2.926 117.811 114.554 0.552 0.000 2.923 105 T HA 0.459 4.814 4.350 0.008 0.000 0.281 105 T C 1.213 176.054 174.700 0.235 0.000 0.995 105 T CA -0.876 61.389 62.100 0.274 0.000 0.985 105 T CB 1.506 70.420 68.868 0.077 0.000 1.114 105 T HN 0.411 nan 8.240 nan 0.000 0.548 106 L N 0.317 121.669 121.223 0.215 0.000 2.131 106 L HA -0.024 4.320 4.340 0.008 0.000 0.210 106 L C 2.545 179.434 176.870 0.031 0.000 1.092 106 L CA 0.895 55.888 54.840 0.254 0.000 0.759 106 L CB -0.791 41.483 42.059 0.358 0.000 0.903 106 L HN 0.603 nan 8.230 nan 0.000 0.435 107 L N -0.246 120.927 121.223 -0.082 0.000 2.012 107 L HA -0.263 4.081 4.340 0.008 0.000 0.210 107 L C 2.404 179.199 176.870 -0.125 0.000 1.073 107 L CA 1.994 56.701 54.840 -0.221 0.000 0.748 107 L CB -0.654 41.279 42.059 -0.210 0.000 0.891 107 L HN 0.237 nan 8.230 nan 0.000 0.431 108 H N -1.060 118.077 119.070 0.112 0.000 2.352 108 H HA -0.153 4.408 4.556 0.008 0.000 0.299 108 H C 2.248 177.577 175.328 0.002 0.000 1.097 108 H CA 1.775 57.877 56.048 0.089 0.000 1.311 108 H CB -0.205 29.637 29.762 0.133 0.000 1.377 108 H HN 0.318 nan 8.280 nan 0.000 0.504 109 L N 0.138 121.451 121.223 0.151 0.000 2.017 109 L HA -0.192 4.152 4.340 0.008 0.000 0.208 109 L C 2.834 179.637 176.870 -0.112 0.000 1.073 109 L CA 0.925 55.827 54.840 0.102 0.000 0.745 109 L CB -0.553 41.642 42.059 0.226 0.000 0.894 109 L HN 0.362 nan 8.230 nan 0.000 0.432 110 A N -0.270 122.307 122.820 -0.405 0.000 1.972 110 A HA -0.166 4.158 4.320 0.008 0.000 0.219 110 A C 2.073 179.237 177.584 -0.700 0.000 1.169 110 A CA 2.092 53.635 52.037 -0.825 0.000 0.635 110 A CB -0.681 17.373 19.000 -1.577 0.000 0.810 110 A HN 0.538 nan 8.150 nan 0.000 0.446 111 T N -6.320 107.923 114.554 -0.518 0.000 3.129 111 T HA 0.328 4.683 4.350 0.008 0.000 0.267 111 T C 0.215 174.652 174.700 -0.439 0.000 1.018 111 T CA 0.200 62.008 62.100 -0.485 0.000 0.903 111 T CB -0.520 68.366 68.868 0.031 0.000 1.067 111 T HN 0.687 nan 8.240 nan 0.000 0.549 112 Y N 0.950 121.239 120.300 -0.018 0.000 4.177 112 Y HA -0.256 4.299 4.550 0.009 0.000 0.227 112 Y C 1.171 177.045 175.900 -0.043 0.000 1.154 112 Y CA 0.492 58.584 58.100 -0.013 0.000 1.887 112 Y CB -3.184 35.285 38.460 0.016 0.000 1.594 112 Y HN 0.600 nan 8.280 nan 0.000 0.668 113 T N -4.328 110.218 114.554 -0.014 0.000 3.215 113 T HA 0.693 5.047 4.350 0.008 0.000 0.271 113 T C 1.426 176.103 174.700 -0.038 0.000 1.012 113 T CA 0.154 62.168 62.100 -0.143 0.000 0.899 113 T CB 0.583 69.088 68.868 -0.604 0.000 1.089 113 T HN 0.511 nan 8.240 nan 0.000 0.552 114 A N 1.262 124.126 122.820 0.072 0.000 2.119 114 A HA 0.571 4.896 4.320 0.008 0.000 0.217 114 A C 1.894 179.559 177.584 0.134 0.000 1.153 114 A CA 0.610 52.683 52.037 0.060 0.000 0.692 114 A CB -0.779 18.250 19.000 0.049 0.000 0.799 114 A HN 1.462 nan 8.150 nan 0.000 0.458 115 G N -3.036 105.919 108.800 0.259 0.000 2.189 115 G HA2 0.400 4.365 3.960 0.008 0.000 0.113 115 G HA3 0.400 4.365 3.960 0.008 0.000 0.113 115 G C 0.971 176.103 174.900 0.387 0.000 1.038 115 G CA 0.309 45.635 45.100 0.376 0.000 0.704 115 G HN 1.997 nan 8.290 nan 0.000 0.490 116 G N -0.765 108.309 108.800 0.457 0.000 2.215 116 G HA2 -0.076 3.888 3.960 0.008 0.000 0.198 116 G HA3 -0.076 3.888 3.960 0.008 0.000 0.198 116 G C 0.380 175.482 174.900 0.336 0.000 1.047 116 G CA -0.021 45.225 45.100 0.243 0.000 0.747 116 G HN 1.258 nan 8.290 nan 0.000 0.495 117 L N 1.591 122.865 121.223 0.085 0.000 2.525 117 L HA 0.253 4.598 4.340 0.008 0.000 0.278 117 L C -0.811 176.059 176.870 0.000 0.000 1.218 117 L CA -1.244 53.407 54.840 -0.314 0.000 0.878 117 L CB 0.413 42.231 42.059 -0.402 0.000 1.127 117 L HN 0.126 nan 8.230 nan 0.000 0.492 118 P HA -0.018 nan 4.420 nan 0.000 0.274 118 P C 0.478 177.828 177.300 0.083 0.000 1.237 118 P CA -0.558 62.611 63.100 0.114 0.000 0.793 118 P CB 0.992 32.795 31.700 0.172 0.000 0.977 119 L N 0.806 122.071 121.223 0.070 0.000 2.042 119 L HA -0.135 4.210 4.340 0.008 0.000 0.210 119 L C 0.685 177.568 176.870 0.021 0.000 1.076 119 L CA 2.170 57.035 54.840 0.042 0.000 0.749 119 L CB -0.849 41.249 42.059 0.066 0.000 0.893 119 L HN 0.419 nan 8.230 nan 0.000 0.432 120 Q N -1.167 118.643 119.800 0.015 0.000 2.365 120 Q HA 0.517 4.862 4.340 0.008 0.000 0.269 120 Q C -0.848 175.100 176.000 -0.087 0.000 1.061 120 Q CA -0.787 55.004 55.803 -0.020 0.000 0.816 120 Q CB 2.309 31.023 28.738 -0.041 0.000 1.325 120 Q HN -0.066 nan 8.270 nan 0.000 0.446 121 V N 3.035 122.857 119.914 -0.153 0.000 2.585 121 V HA 0.167 4.292 4.120 0.008 0.000 0.296 121 V C -2.011 173.875 176.094 -0.346 0.000 1.035 121 V CA -1.234 60.796 62.300 -0.450 0.000 1.084 121 V CB 0.011 31.625 31.823 -0.348 0.000 0.953 121 V HN 0.678 nan 8.190 nan 0.000 0.483 122 P HA 0.082 nan 4.420 nan 0.000 0.268 122 P C 0.522 177.729 177.300 -0.156 0.000 1.205 122 P CA -0.067 62.899 63.100 -0.223 0.000 0.771 122 P CB 0.523 32.107 31.700 -0.193 0.000 0.858 123 D N 1.310 121.662 120.400 -0.080 0.000 2.265 123 D HA -0.187 4.457 4.640 0.008 0.000 0.208 123 D C 1.174 177.451 176.300 -0.038 0.000 0.977 123 D CA 1.248 55.222 54.000 -0.043 0.000 0.871 123 D CB 0.095 40.884 40.800 -0.018 0.000 0.925 123 D HN 0.320 nan 8.370 nan 0.000 0.485 124 E N -0.495 119.679 120.200 -0.043 0.000 2.204 124 E HA -0.034 4.321 4.350 0.008 0.000 0.195 124 E C 0.270 176.855 176.600 -0.025 0.000 0.990 124 E CA 0.255 56.641 56.400 -0.024 0.000 0.821 124 E CB 0.023 29.715 29.700 -0.013 0.000 0.750 124 E HN 0.133 nan 8.360 nan 0.000 0.477 125 V N 1.159 121.035 119.914 -0.063 0.000 2.381 125 V HA 0.258 4.383 4.120 0.008 0.000 0.257 125 V C 1.078 177.157 176.094 -0.025 0.000 1.057 125 V CA 1.015 63.284 62.300 -0.052 0.000 1.013 125 V CB 0.232 31.972 31.823 -0.139 0.000 1.069 125 V HN 0.254 nan 8.190 nan 0.000 0.484 126 K N 2.519 122.920 120.400 0.002 0.000 2.477 126 K HA 0.514 4.838 4.320 0.008 0.000 0.208 126 K C 0.607 177.217 176.600 0.016 0.000 1.117 126 K CA 0.545 56.836 56.287 0.007 0.000 1.039 126 K CB 0.851 33.356 32.500 0.008 0.000 0.937 126 K HN 0.792 nan 8.250 nan 0.000 0.570 127 S N -1.560 114.158 115.700 0.030 0.000 2.697 127 S HA 0.451 4.926 4.470 0.008 0.000 0.289 127 S C 1.291 175.928 174.600 0.061 0.000 1.149 127 S CA 0.377 58.600 58.200 0.038 0.000 0.850 127 S CB 1.466 64.691 63.200 0.040 0.000 1.151 127 S HN 0.531 nan 8.310 nan 0.000 0.491 128 S N 1.135 116.872 115.700 0.062 0.000 2.368 128 S HA -0.131 4.344 4.470 0.008 0.000 0.224 128 S C 2.080 176.775 174.600 0.160 0.000 1.029 128 S CA 1.472 59.727 58.200 0.093 0.000 0.988 128 S CB -1.398 61.836 63.200 0.057 0.000 0.838 128 S HN 1.293 nan 8.310 nan 0.000 0.462 129 S N 2.371 118.147 115.700 0.126 0.000 2.382 129 S HA -0.178 4.297 4.470 0.008 0.000 0.228 129 S C 1.486 176.174 174.600 0.147 0.000 1.027 129 S CA 1.258 59.539 58.200 0.135 0.000 0.991 129 S CB -0.847 62.408 63.200 0.091 0.000 0.823 129 S HN 0.448 nan 8.310 nan 0.000 0.469 130 D N 1.535 122.011 120.400 0.127 0.000 2.104 130 D HA -0.057 4.587 4.640 0.008 0.000 0.194 130 D C 1.875 178.297 176.300 0.203 0.000 0.994 130 D CA 1.013 55.091 54.000 0.129 0.000 0.830 130 D CB -0.541 40.308 40.800 0.082 0.000 0.959 130 D HN 0.345 nan 8.370 nan 0.000 0.452 131 L N 0.498 121.870 121.223 0.248 0.000 2.046 131 L HA -0.106 4.238 4.340 0.008 0.000 0.208 131 L C 2.192 179.426 176.870 0.606 0.000 1.077 131 L CA 1.094 56.179 54.840 0.408 0.000 0.747 131 L CB -0.668 41.620 42.059 0.382 0.000 0.896 131 L HN 0.008 nan 8.230 nan 0.000 0.432 132 L N -0.056 121.480 121.223 0.521 0.000 1.989 132 L HA -0.243 4.102 4.340 0.008 0.000 0.211 132 L C 2.773 179.729 176.870 0.143 0.000 1.071 132 L CA 2.279 57.306 54.840 0.311 0.000 0.749 132 L CB -0.811 41.389 42.059 0.235 0.000 0.890 132 L HN 0.395 nan 8.230 nan 0.000 0.431 133 R N -1.261 119.336 120.500 0.162 0.000 2.094 133 R HA -0.289 4.056 4.340 0.008 0.000 0.239 133 R C 2.391 178.787 176.300 0.159 0.000 1.137 133 R CA 2.306 58.482 56.100 0.127 0.000 0.943 133 R CB -0.886 29.487 30.300 0.122 0.000 0.850 133 R HN 0.438 nan 8.270 nan 0.000 0.433 134 F N 0.487 120.474 119.950 0.062 0.000 2.065 134 F HA -0.246 4.286 4.527 0.007 0.000 0.298 134 F C 1.536 177.358 175.800 0.037 0.000 1.112 134 F CA 1.636 59.632 58.000 -0.006 0.000 1.212 134 F CB -0.638 38.283 39.000 -0.131 0.000 0.975 134 F HN 0.053 nan 8.300 nan 0.000 0.476 135 Y N 0.522 120.772 120.300 -0.083 0.000 2.263 135 Y HA -0.154 4.403 4.550 0.011 0.000 0.292 135 Y C 2.661 178.672 175.900 0.186 0.000 1.130 135 Y CA 1.514 59.572 58.100 -0.070 0.000 1.179 135 Y CB -0.882 37.558 38.460 -0.033 0.000 0.998 135 Y HN 0.131 nan 8.280 nan 0.000 0.532 136 Q N 0.157 120.044 119.800 0.144 0.000 2.124 136 Q HA -0.185 4.160 4.340 0.008 0.000 0.202 136 Q C 1.397 177.501 176.000 0.173 0.000 0.977 136 Q CA 1.609 57.495 55.803 0.138 0.000 0.850 136 Q CB -0.550 28.182 28.738 -0.010 0.000 0.901 136 Q HN 0.672 nan 8.270 nan 0.000 0.429 137 N N -0.787 117.976 118.700 0.104 0.000 2.422 137 N HA -0.054 4.691 4.740 0.008 0.000 0.181 137 N C 0.019 175.548 175.510 0.032 0.000 1.080 137 N CA -0.379 52.703 53.050 0.053 0.000 0.893 137 N CB 0.088 38.604 38.487 0.048 0.000 0.973 137 N HN 0.181 nan 8.380 nan 0.000 0.456 138 W N 3.127 124.331 121.300 -0.160 0.000 2.322 138 W HA 0.037 4.701 4.660 0.007 0.000 0.328 138 W C -0.589 175.818 176.519 -0.186 0.000 1.395 138 W CA -0.100 57.109 57.345 -0.227 0.000 1.267 138 W CB 0.510 29.762 29.460 -0.347 0.000 1.259 138 W HN -0.057 nan 8.180 nan 0.000 0.560 139 Q N 8.796 128.081 119.800 -0.858 0.000 2.347 139 Q HA 0.303 4.648 4.340 0.008 0.000 0.262 139 Q C -2.008 173.151 176.000 -1.402 0.000 0.980 139 Q CA -2.101 53.104 55.803 -0.998 0.000 0.867 139 Q CB 1.153 29.585 28.738 -0.509 0.000 1.242 139 Q HN 0.396 nan 8.270 nan 0.000 0.453 140 P HA 0.067 nan 4.420 nan 0.000 0.269 140 P C -0.216 176.664 177.300 -0.701 0.000 1.209 140 P CA 0.066 62.494 63.100 -1.120 0.000 0.776 140 P CB 0.977 32.134 31.700 -0.906 0.000 0.876 141 A N 2.760 125.124 122.820 -0.759 0.000 2.081 141 A HA 0.118 4.442 4.320 0.008 0.000 0.214 141 A C 0.333 177.506 177.584 -0.686 0.000 1.158 141 A CA 0.545 52.058 52.037 -0.873 0.000 0.724 141 A CB -0.165 18.010 19.000 -1.374 0.000 0.826 141 A HN 0.565 nan 8.150 nan 0.000 0.463 142 W N -1.967 119.272 121.300 -0.102 0.000 2.962 142 W HA 0.695 5.359 4.660 0.007 0.000 0.341 142 W C 0.104 176.557 176.519 -0.110 0.000 1.155 142 W CA -1.527 55.767 57.345 -0.085 0.000 1.165 142 W CB 0.892 30.319 29.460 -0.056 0.000 1.435 142 W HN 0.152 nan 8.180 nan 0.000 0.546 143 A N 2.780 125.683 122.820 0.139 0.000 2.425 143 A HA 0.487 4.812 4.320 0.008 0.000 0.242 143 A C -2.191 175.393 177.584 0.000 0.000 1.077 143 A CA -0.799 51.257 52.037 0.032 0.000 0.781 143 A CB -0.756 18.262 19.000 0.032 0.000 1.020 143 A HN 0.194 nan 8.150 nan 0.000 0.494 144 P HA 0.279 nan 4.420 nan 0.000 0.268 144 P C 0.800 177.944 177.300 -0.261 0.000 1.205 144 P CA 1.649 64.551 63.100 -0.330 0.000 0.771 144 P CB 0.522 31.927 31.700 -0.491 0.000 0.858 145 G N 1.764 110.369 108.800 -0.325 0.000 2.221 145 G HA2 -0.265 3.700 3.960 0.008 0.000 0.265 145 G HA3 -0.265 3.700 3.960 0.008 0.000 0.265 145 G C 0.657 175.508 174.900 -0.082 0.000 1.041 145 G CA 0.733 45.788 45.100 -0.075 0.000 0.807 145 G HN 0.688 nan 8.290 nan 0.000 0.502 146 T N -4.860 109.607 114.554 -0.144 0.000 3.019 146 T HA 0.433 4.787 4.350 0.008 0.000 0.247 146 T C 0.700 175.258 174.700 -0.236 0.000 0.992 146 T CA 0.854 62.890 62.100 -0.107 0.000 1.036 146 T CB 0.614 69.456 68.868 -0.044 0.000 1.063 146 T HN 0.433 nan 8.240 nan 0.000 0.476 147 Q N 0.467 120.079 119.800 -0.314 0.000 2.397 147 Q HA 0.505 4.850 4.340 0.008 0.000 0.275 147 Q C -1.410 174.405 176.000 -0.308 0.000 1.090 147 Q CA -0.808 54.719 55.803 -0.460 0.000 0.809 147 Q CB 3.263 31.363 28.738 -1.064 0.000 1.362 147 Q HN 0.214 nan 8.270 nan 0.000 0.431 148 R N 2.110 122.463 120.500 -0.245 0.000 2.229 148 R HA 0.462 4.807 4.340 0.008 0.000 0.328 148 R C -1.483 174.828 176.300 0.018 0.000 1.009 148 R CA -0.488 55.568 56.100 -0.074 0.000 0.864 148 R CB 0.539 30.827 30.300 -0.019 0.000 1.085 148 R HN 0.422 nan 8.270 nan 0.000 0.453 149 L N 6.015 127.332 121.223 0.157 0.000 2.415 149 L HA 0.252 4.597 4.340 0.008 0.000 0.268 149 L C -1.320 175.625 176.870 0.125 0.000 0.984 149 L CA -0.690 54.264 54.840 0.191 0.000 0.853 149 L CB 0.999 43.270 42.059 0.353 0.000 1.215 149 L HN 0.597 nan 8.230 nan 0.000 0.419 150 Y N 4.679 124.877 120.300 -0.171 0.000 2.881 150 Y HA 0.308 4.864 4.550 0.009 0.000 0.335 150 Y C 0.123 175.854 175.900 -0.282 0.000 1.263 150 Y CA 1.033 58.800 58.100 -0.555 0.000 1.572 150 Y CB 0.433 38.631 38.460 -0.437 0.000 1.237 150 Y HN 0.806 nan 8.280 nan 0.000 0.568 151 A N 5.649 128.052 122.820 -0.695 0.000 2.480 151 A HA 0.286 4.611 4.320 0.008 0.000 0.289 151 A C -0.101 177.381 177.584 -0.170 0.000 1.044 151 A CA -0.912 50.989 52.037 -0.227 0.000 0.761 151 A CB 0.719 19.732 19.000 0.022 0.000 1.289 151 A HN 0.796 nan 8.150 nan 0.000 0.401 152 N N 1.207 119.840 118.700 -0.113 0.000 2.244 152 N HA -0.146 4.599 4.740 0.008 0.000 0.183 152 N C 2.009 177.586 175.510 0.111 0.000 1.016 152 N CA 1.910 54.976 53.050 0.027 0.000 0.866 152 N CB -0.105 38.451 38.487 0.116 0.000 0.980 152 N HN 0.830 nan 8.380 nan 0.000 0.430 153 S N -1.078 114.705 115.700 0.138 0.000 2.481 153 S HA 0.042 4.517 4.470 0.008 0.000 0.231 153 S C 2.011 176.804 174.600 0.321 0.000 0.996 153 S CA 0.912 59.278 58.200 0.277 0.000 0.942 153 S CB -0.070 63.313 63.200 0.305 0.000 0.768 153 S HN 0.194 nan 8.310 nan 0.000 0.520 154 S N 1.117 116.941 115.700 0.205 0.000 2.339 154 S HA 0.246 4.720 4.470 0.008 0.000 0.213 154 S C 1.643 176.344 174.600 0.169 0.000 1.033 154 S CA 0.557 58.870 58.200 0.188 0.000 0.950 154 S CB -0.515 62.805 63.200 0.200 0.000 0.893 154 S HN 0.585 nan 8.310 nan 0.000 0.492 155 I N 1.146 121.816 120.570 0.166 0.000 2.546 155 I HA 0.032 4.206 4.170 0.008 0.000 0.255 155 I C 2.144 178.346 176.117 0.141 0.000 1.163 155 I CA 1.026 62.413 61.300 0.146 0.000 1.457 155 I CB -0.654 37.420 38.000 0.123 0.000 1.092 155 I HN 0.472 nan 8.210 nan 0.000 0.434 156 G N 1.240 110.091 108.800 0.085 0.000 2.446 156 G HA2 -0.321 3.644 3.960 0.008 0.000 0.217 156 G HA3 -0.321 3.644 3.960 0.008 0.000 0.217 156 G C 1.536 176.398 174.900 -0.063 0.000 1.168 156 G CA 1.006 46.091 45.100 -0.024 0.000 0.771 156 G HN 0.380 nan 8.290 nan 0.000 0.551 157 L N -0.238 121.001 121.223 0.026 0.000 2.056 157 L HA 0.114 4.459 4.340 0.008 0.000 0.207 157 L C 2.454 179.291 176.870 -0.055 0.000 1.078 157 L CA 1.573 56.367 54.840 -0.078 0.000 0.749 157 L CB -0.784 41.178 42.059 -0.162 0.000 0.901 157 L HN 0.243 nan 8.230 nan 0.000 0.433 158 F N 0.378 120.282 119.950 -0.076 0.000 2.091 158 F HA -0.139 4.393 4.527 0.008 0.000 0.299 158 F C 2.176 177.929 175.800 -0.078 0.000 1.103 158 F CA 1.901 59.862 58.000 -0.064 0.000 1.228 158 F CB -1.062 37.910 39.000 -0.047 0.000 0.984 158 F HN 0.122 nan 8.300 nan 0.000 0.477 159 G N -0.283 108.389 108.800 -0.214 0.000 2.446 159 G HA2 -0.251 3.713 3.960 0.008 0.000 0.217 159 G HA3 -0.251 3.713 3.960 0.008 0.000 0.217 159 G C 1.841 176.586 174.900 -0.259 0.000 1.168 159 G CA 1.107 46.053 45.100 -0.257 0.000 0.771 159 G HN 0.676 nan 8.290 nan 0.000 0.551 160 A N 0.463 123.083 122.820 -0.334 0.000 1.902 160 A HA 0.075 4.400 4.320 0.008 0.000 0.217 160 A C 2.452 179.869 177.584 -0.277 0.000 1.181 160 A CA 1.429 53.293 52.037 -0.288 0.000 0.623 160 A CB -0.386 18.413 19.000 -0.335 0.000 0.818 160 A HN 0.368 nan 8.150 nan 0.000 0.443 161 L N -1.087 119.944 121.223 -0.320 0.000 2.179 161 L HA -0.073 4.272 4.340 0.008 0.000 0.208 161 L C 3.003 179.596 176.870 -0.462 0.000 1.096 161 L CA 0.769 55.416 54.840 -0.322 0.000 0.779 161 L CB -0.556 41.385 42.059 -0.197 0.000 0.922 161 L HN 0.411 nan 8.230 nan 0.000 0.443 162 A N 0.348 122.839 122.820 -0.549 0.000 2.019 162 A HA -0.147 4.178 4.320 0.008 0.000 0.219 162 A C 2.161 179.504 177.584 -0.403 0.000 1.164 162 A CA 1.873 53.551 52.037 -0.597 0.000 0.644 162 A CB -0.701 17.803 19.000 -0.826 0.000 0.805 162 A HN 0.353 nan 8.150 nan 0.000 0.449 163 V N -3.953 115.787 119.914 -0.289 0.000 3.608 163 V HA 0.064 4.189 4.120 0.008 0.000 0.269 163 V C 1.686 177.672 176.094 -0.179 0.000 1.245 163 V CA 0.829 63.005 62.300 -0.207 0.000 1.138 163 V CB -0.400 31.335 31.823 -0.147 0.000 0.841 163 V HN 0.237 nan 8.190 nan 0.000 0.451 164 K N 1.598 121.875 120.400 -0.206 0.000 2.020 164 K HA -0.087 4.238 4.320 0.008 0.000 0.212 164 K C 0.244 176.798 176.600 -0.076 0.000 1.050 164 K CA 2.226 58.435 56.287 -0.130 0.000 0.929 164 K CB -2.029 30.415 32.500 -0.093 0.000 0.714 164 K HN 0.458 nan 8.250 nan 0.000 0.443 165 P HA -0.152 nan 4.420 nan 0.000 0.216 165 P C 1.558 178.833 177.300 -0.042 0.000 1.150 165 P CA 1.897 64.986 63.100 -0.019 0.000 0.843 165 P CB -0.143 31.548 31.700 -0.014 0.000 0.787 166 S N -1.531 114.123 115.700 -0.077 0.000 2.419 166 S HA -0.032 4.442 4.470 0.008 0.000 0.233 166 S C 1.954 176.515 174.600 -0.065 0.000 1.016 166 S CA 1.318 59.473 58.200 -0.075 0.000 0.974 166 S CB -1.642 61.496 63.200 -0.104 0.000 0.786 166 S HN 0.328 nan 8.310 nan 0.000 0.492 167 G N 0.645 109.407 108.800 -0.064 0.000 2.205 167 G HA2 -0.252 3.712 3.960 0.008 0.000 0.261 167 G HA3 -0.252 3.712 3.960 0.008 0.000 0.261 167 G C 0.027 174.888 174.900 -0.065 0.000 0.980 167 G CA 0.480 45.547 45.100 -0.055 0.000 0.632 167 G HN 0.593 nan 8.290 nan 0.000 0.533 168 L N 1.868 123.041 121.223 -0.083 0.000 2.418 168 L HA 0.540 4.885 4.340 0.008 0.000 0.265 168 L C 1.538 178.354 176.870 -0.091 0.000 1.143 168 L CA -0.141 54.645 54.840 -0.091 0.000 0.809 168 L CB 1.212 43.200 42.059 -0.118 0.000 1.124 168 L HN 0.419 nan 8.230 nan 0.000 0.456 169 S N 0.837 116.490 115.700 -0.079 0.000 2.584 169 S HA 0.010 4.485 4.470 0.008 0.000 0.270 169 S C 0.900 175.464 174.600 -0.061 0.000 1.346 169 S CA -0.376 57.791 58.200 -0.055 0.000 1.018 169 S CB 0.412 63.586 63.200 -0.042 0.000 0.899 169 S HN 0.549 nan 8.310 nan 0.000 0.542 170 F N 1.295 121.148 119.950 -0.161 0.000 2.091 170 F HA -0.146 4.385 4.527 0.006 0.000 0.299 170 F C 2.518 178.202 175.800 -0.193 0.000 1.103 170 F CA 2.370 60.259 58.000 -0.185 0.000 1.228 170 F CB -0.424 38.466 39.000 -0.184 0.000 0.984 170 F HN 0.947 nan 8.300 nan 0.000 0.477 171 E N -0.474 119.687 120.200 -0.064 0.000 2.051 171 E HA -0.319 4.035 4.350 0.008 0.000 0.192 171 E C 2.221 178.684 176.600 -0.229 0.000 0.991 171 E CA 1.355 57.668 56.400 -0.145 0.000 0.799 171 E CB -0.253 29.437 29.700 -0.017 0.000 0.748 171 E HN 0.434 nan 8.360 nan 0.000 0.449 172 Q N 0.526 120.223 119.800 -0.171 0.000 2.050 172 Q HA -0.106 4.239 4.340 0.008 0.000 0.202 172 Q C 1.884 177.741 176.000 -0.238 0.000 0.980 172 Q CA 2.105 57.809 55.803 -0.164 0.000 0.840 172 Q CB -0.544 28.126 28.738 -0.114 0.000 0.898 172 Q HN 0.344 nan 8.270 nan 0.000 0.424 173 A N -0.096 122.551 122.820 -0.287 0.000 1.902 173 A HA -0.205 4.120 4.320 0.008 0.000 0.217 173 A C 2.091 179.397 177.584 -0.464 0.000 1.181 173 A CA 1.946 53.783 52.037 -0.333 0.000 0.623 173 A CB -0.675 18.124 19.000 -0.336 0.000 0.818 173 A HN 0.521 nan 8.150 nan 0.000 0.443 174 M N -0.800 118.392 119.600 -0.680 0.000 2.086 174 M HA -0.159 4.326 4.480 0.008 0.000 0.261 174 M C 2.169 177.915 176.300 -0.924 0.000 1.067 174 M CA 2.377 57.127 55.300 -0.917 0.000 1.116 174 M CB -0.520 31.370 32.600 -1.182 0.000 1.348 174 M HN 0.451 nan 8.290 nan 0.000 0.407 175 Q N -0.483 118.932 119.800 -0.641 0.000 2.020 175 Q HA -0.149 4.196 4.340 0.008 0.000 0.202 175 Q C 1.948 177.817 176.000 -0.219 0.000 0.982 175 Q CA 3.123 58.727 55.803 -0.332 0.000 0.838 175 Q CB -0.736 27.919 28.738 -0.138 0.000 0.899 175 Q HN 0.726 nan 8.270 nan 0.000 0.423 176 T N -2.321 112.108 114.554 -0.209 0.000 2.904 176 T HA -0.011 4.343 4.350 0.008 0.000 0.267 176 T C 1.706 176.327 174.700 -0.133 0.000 1.059 176 T CA 1.100 63.116 62.100 -0.140 0.000 1.137 176 T CB -0.132 68.662 68.868 -0.122 0.000 0.879 176 T HN 0.266 nan 8.240 nan 0.000 0.467 177 R N -0.102 120.288 120.500 -0.183 0.000 2.265 177 R HA 0.390 4.734 4.340 0.008 0.000 0.194 177 R C 1.599 177.840 176.300 -0.099 0.000 0.931 177 R CA 0.215 56.233 56.100 -0.136 0.000 1.032 177 R CB 0.415 30.621 30.300 -0.156 0.000 0.980 177 R HN 0.298 nan 8.270 nan 0.000 0.497 178 V N -1.085 118.737 119.914 -0.154 0.000 3.161 178 V HA 0.030 4.154 4.120 0.008 0.000 0.221 178 V C 1.337 177.496 176.094 0.109 0.000 1.296 178 V CA 0.425 62.709 62.300 -0.026 0.000 1.306 178 V CB -0.275 31.497 31.823 -0.084 0.000 1.171 178 V HN -0.022 nan 8.190 nan 0.000 0.513 179 F N 1.505 121.382 119.950 -0.123 0.000 2.075 179 F HA -0.137 4.396 4.527 0.011 0.000 0.297 179 F C 2.599 178.311 175.800 -0.146 0.000 1.113 179 F CA 1.532 59.421 58.000 -0.184 0.000 1.218 179 F CB -1.195 37.602 39.000 -0.339 0.000 0.984 179 F HN 0.191 nan 8.300 nan 0.000 0.472 180 Q N -0.177 119.654 119.800 0.051 0.000 2.020 180 Q HA -0.159 4.186 4.340 0.008 0.000 0.202 180 Q C -0.280 175.723 176.000 0.004 0.000 0.982 180 Q CA 1.921 57.717 55.803 -0.011 0.000 0.838 180 Q CB -1.522 27.193 28.738 -0.039 0.000 0.899 180 Q HN 0.251 nan 8.270 nan 0.000 0.423 181 P HA -0.157 nan 4.420 nan 0.000 0.218 181 P C 0.654 177.981 177.300 0.044 0.000 1.148 181 P CA 1.233 64.346 63.100 0.021 0.000 0.822 181 P CB 0.038 31.752 31.700 0.023 0.000 0.784 182 L N -1.569 119.705 121.223 0.084 0.000 2.592 182 L HA 0.138 4.482 4.340 0.008 0.000 0.227 182 L C 0.386 177.300 176.870 0.073 0.000 1.127 182 L CA 0.109 55.015 54.840 0.111 0.000 0.884 182 L CB -0.699 41.495 42.059 0.225 0.000 1.065 182 L HN -0.055 nan 8.230 nan 0.000 0.457 183 K N 0.835 121.253 120.400 0.030 0.000 3.096 183 K HA -0.172 4.153 4.320 0.008 0.000 0.266 183 K C -0.291 176.287 176.600 -0.037 0.000 1.043 183 K CA 0.359 56.639 56.287 -0.013 0.000 0.758 183 K CB -1.690 30.809 32.500 -0.002 0.000 1.260 183 K HN 0.308 nan 8.250 nan 0.000 0.481 184 L N 1.188 122.371 121.223 -0.067 0.000 2.422 184 L HA 0.131 4.475 4.340 0.008 0.000 0.256 184 L C 0.969 177.596 176.870 -0.406 0.000 1.202 184 L CA -0.494 54.233 54.840 -0.188 0.000 1.119 184 L CB 0.113 42.050 42.059 -0.204 0.000 1.383 184 L HN 0.193 nan 8.230 nan 0.000 0.411 185 N N -0.047 118.438 118.700 -0.357 0.000 2.398 185 N HA -0.022 4.723 4.740 0.008 0.000 0.188 185 N C 0.354 175.312 175.510 -0.920 0.000 1.122 185 N CA 0.579 53.290 53.050 -0.564 0.000 0.866 185 N CB 0.193 38.431 38.487 -0.416 0.000 0.970 185 N HN 0.571 nan 8.380 nan 0.000 0.462 186 H N -1.440 117.363 119.070 -0.445 0.000 2.651 186 H HA 0.308 4.869 4.556 0.008 0.000 0.241 186 H C -0.627 174.336 175.328 -0.609 0.000 1.225 186 H CA -0.167 55.691 56.048 -0.317 0.000 0.942 186 H CB 0.501 30.239 29.762 -0.040 0.000 1.996 186 H HN -0.184 nan 8.280 nan 0.000 0.600 187 T N 0.472 114.320 114.554 -1.177 0.000 2.824 187 T HA 0.355 4.709 4.350 0.008 0.000 0.282 187 T C -1.077 172.677 174.700 -1.575 0.000 0.993 187 T CA -0.583 60.776 62.100 -1.236 0.000 0.967 187 T CB 1.112 69.124 68.868 -1.426 0.000 0.960 187 T HN 0.276 nan 8.240 nan 0.000 0.441 188 W N 2.072 123.028 121.300 -0.574 0.000 3.129 188 W HA 0.533 5.197 4.660 0.008 0.000 0.333 188 W C 0.534 176.908 176.519 -0.242 0.000 1.141 188 W CA -0.820 56.325 57.345 -0.334 0.000 1.224 188 W CB 0.981 30.255 29.460 -0.311 0.000 1.393 188 W HN 0.505 nan 8.180 nan 0.000 0.499 189 I N 1.722 122.377 120.570 0.142 0.000 2.480 189 I HA -0.078 4.097 4.170 0.008 0.000 0.251 189 I C 0.413 176.530 176.117 -0.001 0.000 1.124 189 I CA 0.992 62.325 61.300 0.055 0.000 1.444 189 I CB -0.040 38.010 38.000 0.083 0.000 1.098 189 I HN 0.298 nan 8.210 nan 0.000 0.428 190 N N 0.858 119.574 118.700 0.027 0.000 2.399 190 N HA 0.251 4.996 4.740 0.008 0.000 0.280 190 N C -0.902 174.494 175.510 -0.191 0.000 1.008 190 N CA -0.328 52.675 53.050 -0.080 0.000 0.894 190 N CB 2.718 41.168 38.487 -0.062 0.000 1.273 190 N HN -0.230 nan 8.380 nan 0.000 0.486 191 V N 4.525 124.221 119.914 -0.364 0.000 2.450 191 V HA 0.106 4.230 4.120 0.008 0.000 0.281 191 V C -1.605 174.153 176.094 -0.560 0.000 1.019 191 V CA -0.789 61.143 62.300 -0.613 0.000 1.062 191 V CB -0.016 31.333 31.823 -0.790 0.000 0.979 191 V HN 0.512 nan 8.190 nan 0.000 0.477 192 P HA 0.281 nan 4.420 nan 0.000 0.277 192 P C -2.307 174.747 177.300 -0.409 0.000 1.240 192 P CA -2.051 60.706 63.100 -0.573 0.000 0.798 192 P CB 0.655 31.893 31.700 -0.771 0.000 0.979 193 P HA -0.221 nan 4.420 nan 0.000 0.217 193 P C 1.379 178.584 177.300 -0.159 0.000 1.148 193 P CA 2.215 65.216 63.100 -0.166 0.000 0.834 193 P CB -0.435 31.196 31.700 -0.115 0.000 0.783 194 A N -0.448 122.257 122.820 -0.191 0.000 2.070 194 A HA -0.172 4.153 4.320 0.008 0.000 0.220 194 A C 1.944 179.444 177.584 -0.139 0.000 1.159 194 A CA 1.422 53.374 52.037 -0.141 0.000 0.656 194 A CB -0.656 18.267 19.000 -0.129 0.000 0.800 194 A HN 0.126 nan 8.150 nan 0.000 0.453 195 E N -0.466 119.592 120.200 -0.236 0.000 2.476 195 E HA 0.001 4.356 4.350 0.008 0.000 0.199 195 E C 1.144 177.660 176.600 -0.139 0.000 1.021 195 E CA -0.029 56.250 56.400 -0.202 0.000 0.907 195 E CB 0.006 29.469 29.700 -0.395 0.000 0.974 195 E HN 0.645 nan 8.360 nan 0.000 0.489 196 E N 1.421 121.549 120.200 -0.119 0.000 2.160 196 E HA -0.210 4.145 4.350 0.008 0.000 0.195 196 E C 1.928 178.534 176.600 0.011 0.000 0.991 196 E CA 1.003 57.380 56.400 -0.038 0.000 0.810 196 E CB -0.169 29.514 29.700 -0.028 0.000 0.742 196 E HN 0.391 nan 8.360 nan 0.000 0.466 197 K N 0.662 121.064 120.400 0.003 0.000 2.209 197 K HA -0.088 4.237 4.320 0.008 0.000 0.204 197 K C 1.474 178.092 176.600 0.030 0.000 1.048 197 K CA 1.292 57.594 56.287 0.025 0.000 0.940 197 K CB -0.042 32.468 32.500 0.017 0.000 0.729 197 K HN -0.056 nan 8.250 nan 0.000 0.451 198 N N -0.246 118.464 118.700 0.017 0.000 2.373 198 N HA -0.064 4.681 4.740 0.008 0.000 0.181 198 N C -0.496 175.042 175.510 0.046 0.000 1.082 198 N CA 0.156 53.217 53.050 0.018 0.000 0.885 198 N CB 0.052 38.539 38.487 0.000 0.000 0.977 198 N HN 0.169 nan 8.380 nan 0.000 0.462 199 Y N 3.047 123.266 120.300 -0.137 0.000 2.637 199 Y HA 0.310 4.865 4.550 0.008 0.000 0.350 199 Y C 0.326 176.135 175.900 -0.152 0.000 1.069 199 Y CA -1.594 56.388 58.100 -0.197 0.000 1.397 199 Y CB -0.626 37.646 38.460 -0.312 0.000 1.163 199 Y HN -0.039 nan 8.280 nan 0.000 0.527 200 A N 6.151 128.997 122.820 0.043 0.000 2.425 200 A HA 0.171 4.496 4.320 0.008 0.000 0.242 200 A C -0.616 176.957 177.584 -0.018 0.000 1.077 200 A CA -0.379 51.664 52.037 0.010 0.000 0.781 200 A CB 0.147 19.113 19.000 -0.056 0.000 1.020 200 A HN 0.876 nan 8.150 nan 0.000 0.494 201 W N 0.511 121.797 121.300 -0.022 0.000 2.316 201 W HA 0.487 5.152 4.660 0.008 0.000 0.321 201 W C 0.882 177.099 176.519 -0.503 0.000 1.203 201 W CA 0.436 57.560 57.345 -0.368 0.000 1.214 201 W CB 1.175 30.280 29.460 -0.592 0.000 1.169 201 W HN 0.927 nan 8.180 nan 0.000 0.561 202 G N 1.434 109.998 108.800 -0.393 0.000 2.476 202 G HA2 0.498 4.463 3.960 0.008 0.000 0.286 202 G HA3 0.498 4.463 3.960 0.008 0.000 0.286 202 G C -2.120 172.401 174.900 -0.633 0.000 1.177 202 G CA -0.466 44.148 45.100 -0.810 0.000 0.870 202 G HN 0.429 nan 8.290 nan 0.000 0.528 203 Y N -0.187 120.011 120.300 -0.169 0.000 2.338 203 Y HA 0.536 5.091 4.550 0.008 0.000 0.333 203 Y C 0.423 176.306 175.900 -0.028 0.000 0.968 203 Y CA -0.801 57.258 58.100 -0.068 0.000 1.123 203 Y CB 2.288 40.715 38.460 -0.055 0.000 1.165 203 Y HN 0.487 nan 8.280 nan 0.000 0.452 204 R N 2.759 123.315 120.500 0.092 0.000 2.473 204 R HA 0.319 4.664 4.340 0.008 0.000 0.303 204 R C -0.746 175.591 176.300 0.062 0.000 1.002 204 R CA -0.438 55.706 56.100 0.073 0.000 0.884 204 R CB 0.641 30.972 30.300 0.052 0.000 1.173 204 R HN 0.900 nan 8.270 nan 0.000 0.464 205 E N 2.652 122.889 120.200 0.061 0.000 2.360 205 E HA -0.263 4.092 4.350 0.008 0.000 0.238 205 E C 0.643 177.268 176.600 0.042 0.000 1.186 205 E CA 0.934 57.359 56.400 0.042 0.000 0.719 205 E CB -1.098 28.619 29.700 0.028 0.000 1.236 205 E HN 1.177 nan 8.360 nan 0.000 0.386 206 G N -0.972 107.870 108.800 0.070 0.000 2.205 206 G HA2 -0.361 3.604 3.960 0.008 0.000 0.261 206 G HA3 -0.361 3.604 3.960 0.008 0.000 0.261 206 G C 0.272 175.239 174.900 0.111 0.000 0.980 206 G CA 0.695 45.839 45.100 0.073 0.000 0.632 206 G HN 0.140 nan 8.290 nan 0.000 0.533 207 K N 0.788 121.232 120.400 0.073 0.000 2.118 207 K HA 0.709 5.034 4.320 0.008 0.000 0.267 207 K C 0.446 176.978 176.600 -0.112 0.000 0.991 207 K CA 0.140 56.419 56.287 -0.013 0.000 0.916 207 K CB 1.597 34.067 32.500 -0.049 0.000 1.041 207 K HN 0.617 nan 8.250 nan 0.000 0.455 208 A N 2.226 124.857 122.820 -0.315 0.000 2.404 208 A HA 0.415 4.740 4.320 0.008 0.000 0.273 208 A C 0.052 177.393 177.584 -0.406 0.000 1.144 208 A CA -0.496 51.131 52.037 -0.682 0.000 0.806 208 A CB -0.156 18.232 19.000 -1.020 0.000 1.080 208 A HN 0.479 nan 8.150 nan 0.000 0.509 209 V N 1.097 120.897 119.914 -0.189 0.000 2.925 209 V HA 0.696 4.820 4.120 0.008 0.000 0.311 209 V C -0.696 175.496 176.094 0.163 0.000 1.104 209 V CA -0.799 61.529 62.300 0.047 0.000 0.954 209 V CB 1.242 33.089 31.823 0.041 0.000 1.022 209 V HN 0.943 nan 8.190 nan 0.000 0.427 210 H N 0.867 120.099 119.070 0.269 0.000 2.731 210 H HA 0.676 5.237 4.556 0.008 0.000 0.368 210 H C -0.384 175.058 175.328 0.189 0.000 1.168 210 H CA -0.984 55.162 56.048 0.163 0.000 1.181 210 H CB 2.267 32.000 29.762 -0.048 0.000 1.743 210 H HN 0.803 nan 8.280 nan 0.000 0.547 211 V N 2.614 122.737 119.914 0.348 0.000 2.694 211 V HA -0.022 4.103 4.120 0.008 0.000 0.306 211 V C 0.185 176.410 176.094 0.218 0.000 1.054 211 V CA 0.408 62.866 62.300 0.263 0.000 1.161 211 V CB 0.741 32.724 31.823 0.266 0.000 0.916 211 V HN 0.835 nan 8.190 nan 0.000 0.490 212 S N 7.431 123.244 115.700 0.187 0.000 2.585 212 S HA 0.643 5.118 4.470 0.008 0.000 0.277 212 S C -2.345 172.346 174.600 0.151 0.000 1.241 212 S CA -1.183 57.106 58.200 0.148 0.000 1.041 212 S CB 1.289 64.557 63.200 0.114 0.000 0.987 212 S HN 0.767 nan 8.310 nan 0.000 0.512 213 P HA 0.506 nan 4.420 nan 0.000 0.268 213 P C -0.027 177.325 177.300 0.086 0.000 1.208 213 P CA -0.045 63.099 63.100 0.072 0.000 0.777 213 P CB 0.391 32.114 31.700 0.039 0.000 0.875 214 G N -0.315 108.525 108.800 0.068 0.000 2.646 214 G HA2 0.546 4.511 3.960 0.008 0.000 0.291 214 G HA3 0.546 4.511 3.960 0.008 0.000 0.291 214 G C -1.426 173.479 174.900 0.008 0.000 1.445 214 G CA -0.431 44.714 45.100 0.074 0.000 0.814 214 G HN 0.530 nan 8.290 nan 0.000 0.495 215 A N 0.321 123.138 122.820 -0.005 0.000 2.546 215 A HA 0.524 4.849 4.320 0.008 0.000 0.243 215 A C 1.413 178.964 177.584 -0.055 0.000 1.063 215 A CA 0.560 52.576 52.037 -0.034 0.000 0.757 215 A CB -0.452 18.529 19.000 -0.031 0.000 0.991 215 A HN 1.766 nan 8.150 nan 0.000 0.503 216 L N 0.578 121.732 121.223 -0.114 0.000 3.843 216 L HA -0.315 4.030 4.340 0.008 0.000 0.411 216 L C 1.099 177.780 176.870 -0.316 0.000 1.205 216 L CA 0.638 55.362 54.840 -0.192 0.000 0.945 216 L CB -1.780 40.222 42.059 -0.095 0.000 1.929 216 L HN 1.010 nan 8.230 nan 0.000 0.934 217 D N 0.079 120.236 120.400 -0.406 0.000 2.117 217 D HA -0.112 4.533 4.640 0.008 0.000 0.198 217 D C 1.971 177.842 176.300 -0.715 0.000 0.982 217 D CA 1.302 54.769 54.000 -0.888 0.000 0.828 217 D CB -0.093 40.298 40.800 -0.681 0.000 0.967 217 D HN 0.422 nan 8.370 nan 0.000 0.464 218 A N 1.012 123.583 122.820 -0.415 0.000 1.892 218 A HA -0.265 4.060 4.320 0.008 0.000 0.218 218 A C 2.137 179.533 177.584 -0.314 0.000 1.188 218 A CA 2.169 54.051 52.037 -0.258 0.000 0.631 218 A CB -0.834 18.095 19.000 -0.119 0.000 0.822 218 A HN 0.233 nan 8.150 nan 0.000 0.447 219 E N -0.743 119.069 120.200 -0.646 0.000 2.208 219 E HA 0.131 4.486 4.350 0.008 0.000 0.193 219 E C 1.845 178.302 176.600 -0.239 0.000 0.988 219 E CA 1.199 57.148 56.400 -0.751 0.000 0.828 219 E CB -0.156 29.032 29.700 -0.853 0.000 0.763 219 E HN 0.624 nan 8.360 nan 0.000 0.478 220 A N -0.641 122.058 122.820 -0.202 0.000 2.026 220 A HA 0.142 4.467 4.320 0.008 0.000 0.198 220 A C 0.835 178.513 177.584 0.156 0.000 1.390 220 A CA 0.382 52.427 52.037 0.013 0.000 0.915 220 A CB 0.133 19.198 19.000 0.108 0.000 0.974 220 A HN 0.370 nan 8.150 nan 0.000 0.477 221 Y N -3.899 116.421 120.300 0.033 0.000 3.022 221 Y HA 0.494 5.049 4.550 0.009 0.000 0.275 221 Y C 0.839 176.763 175.900 0.040 0.000 1.071 221 Y CA -0.254 57.881 58.100 0.059 0.000 1.276 221 Y CB -0.297 38.204 38.460 0.069 0.000 1.325 221 Y HN 0.024 nan 8.280 nan 0.000 0.594 222 G N 0.751 109.475 108.800 -0.127 0.000 3.277 222 G HA2 0.377 4.342 3.960 0.008 0.000 0.243 222 G HA3 0.377 4.342 3.960 0.008 0.000 0.243 222 G C -0.359 174.501 174.900 -0.067 0.000 1.107 222 G CA 0.023 45.050 45.100 -0.121 0.000 0.771 222 G HN 0.104 nan 8.290 nan 0.000 0.544 223 V N 0.738 120.622 119.914 -0.050 0.000 2.546 223 V HA 0.412 4.536 4.120 0.008 0.000 0.284 223 V C -0.297 175.713 176.094 -0.141 0.000 1.050 223 V CA -0.456 61.766 62.300 -0.129 0.000 0.981 223 V CB 1.402 33.074 31.823 -0.253 0.000 0.990 223 V HN 0.144 nan 8.190 nan 0.000 0.474 224 K N 2.533 122.817 120.400 -0.193 0.000 2.270 224 K HA 0.790 5.115 4.320 0.008 0.000 0.255 224 K C -0.509 175.985 176.600 -0.177 0.000 0.936 224 K CA -0.195 55.981 56.287 -0.185 0.000 0.809 224 K CB 1.994 34.306 32.500 -0.314 0.000 1.131 224 K HN 0.688 nan 8.250 nan 0.000 0.427 225 S N 0.190 115.849 115.700 -0.068 0.000 2.596 225 S HA 0.604 5.079 4.470 0.008 0.000 0.270 225 S C -1.140 173.531 174.600 0.118 0.000 1.155 225 S CA -0.736 57.430 58.200 -0.057 0.000 0.827 225 S CB 1.022 64.154 63.200 -0.113 0.000 1.130 225 S HN 0.687 nan 8.310 nan 0.000 0.467 226 T N 0.370 114.983 114.554 0.100 0.000 2.912 226 T HA 0.513 4.867 4.350 0.008 0.000 0.280 226 T C 1.316 176.115 174.700 0.165 0.000 0.989 226 T CA -0.548 61.651 62.100 0.165 0.000 0.995 226 T CB 0.755 69.657 68.868 0.058 0.000 1.077 226 T HN 0.428 nan 8.240 nan 0.000 0.531 227 I N 0.881 121.556 120.570 0.177 0.000 2.286 227 I HA -0.084 4.091 4.170 0.008 0.000 0.248 227 I C 2.419 178.636 176.117 0.166 0.000 1.115 227 I CA 1.557 62.960 61.300 0.172 0.000 1.392 227 I CB -0.559 37.557 38.000 0.193 0.000 1.065 227 I HN 0.826 nan 8.210 nan 0.000 0.418 228 E N -0.068 120.113 120.200 -0.031 0.000 2.051 228 E HA -0.239 4.115 4.350 0.008 0.000 0.192 228 E C 1.777 178.447 176.600 0.117 0.000 0.991 228 E CA 1.542 57.921 56.400 -0.035 0.000 0.799 228 E CB -0.228 29.340 29.700 -0.220 0.000 0.748 228 E HN 0.488 nan 8.360 nan 0.000 0.449 229 D N 0.143 120.592 120.400 0.081 0.000 2.117 229 D HA -0.125 4.519 4.640 0.008 0.000 0.197 229 D C 1.859 178.274 176.300 0.193 0.000 0.987 229 D CA 0.936 54.991 54.000 0.092 0.000 0.829 229 D CB -0.028 40.763 40.800 -0.014 0.000 0.961 229 D HN 0.058 nan 8.370 nan 0.000 0.460 230 M N 0.328 120.058 119.600 0.217 0.000 2.159 230 M HA -0.021 4.463 4.480 0.008 0.000 0.263 230 M C 2.243 178.724 176.300 0.302 0.000 1.063 230 M CA 0.767 56.253 55.300 0.310 0.000 1.110 230 M CB -1.148 31.615 32.600 0.271 0.000 1.374 230 M HN -0.012 nan 8.290 nan 0.000 0.411 231 A N -0.146 122.830 122.820 0.259 0.000 1.902 231 A HA -0.201 4.124 4.320 0.008 0.000 0.217 231 A C 2.393 180.053 177.584 0.127 0.000 1.181 231 A CA 1.929 54.081 52.037 0.190 0.000 0.623 231 A CB -0.729 18.421 19.000 0.250 0.000 0.818 231 A HN 0.479 nan 8.150 nan 0.000 0.443 232 R N -1.451 119.150 120.500 0.168 0.000 2.115 232 R HA -0.158 4.187 4.340 0.008 0.000 0.230 232 R C 2.126 178.528 176.300 0.170 0.000 1.111 232 R CA 1.336 57.513 56.100 0.130 0.000 0.976 232 R CB -0.348 30.032 30.300 0.133 0.000 0.870 232 R HN 0.841 nan 8.270 nan 0.000 0.445 233 W N 0.537 121.856 121.300 0.032 0.000 2.355 233 W HA -0.209 4.454 4.660 0.006 0.000 0.309 233 W C 1.460 177.916 176.519 -0.105 0.000 1.206 233 W CA 1.260 58.611 57.345 0.009 0.000 1.284 233 W CB -0.091 29.415 29.460 0.076 0.000 1.145 233 W HN -0.045 nan 8.180 nan 0.000 0.502 234 V N 1.072 120.901 119.914 -0.142 0.000 2.287 234 V HA -0.352 3.773 4.120 0.008 0.000 0.248 234 V C 2.378 178.122 176.094 -0.584 0.000 1.053 234 V CA 2.442 64.452 62.300 -0.483 0.000 1.027 234 V CB -1.243 30.432 31.823 -0.248 0.000 0.646 234 V HN 0.176 nan 8.190 nan 0.000 0.447 235 Q N 0.608 120.222 119.800 -0.308 0.000 2.096 235 Q HA -0.167 4.177 4.340 0.008 0.000 0.204 235 Q C 2.316 178.131 176.000 -0.307 0.000 0.982 235 Q CA 2.341 57.983 55.803 -0.268 0.000 0.850 235 Q CB -0.573 28.082 28.738 -0.138 0.000 0.901 235 Q HN 0.643 nan 8.270 nan 0.000 0.422 236 S N 0.404 115.932 115.700 -0.287 0.000 2.402 236 S HA -0.034 4.441 4.470 0.008 0.000 0.229 236 S C 1.493 175.835 174.600 -0.430 0.000 1.021 236 S CA 1.090 59.128 58.200 -0.270 0.000 0.974 236 S CB -0.224 62.890 63.200 -0.143 0.000 0.800 236 S HN 0.481 nan 8.310 nan 0.000 0.484 237 N N 0.917 119.188 118.700 -0.714 0.000 2.415 237 N HA 0.183 4.928 4.740 0.008 0.000 0.176 237 N C 1.514 176.548 175.510 -0.794 0.000 1.042 237 N CA 0.321 52.868 53.050 -0.838 0.000 0.902 237 N CB -0.031 37.726 38.487 -1.216 0.000 0.986 237 N HN 0.323 nan 8.380 nan 0.000 0.447 238 L N 0.332 121.071 121.223 -0.807 0.000 2.109 238 L HA -0.015 4.330 4.340 0.008 0.000 0.207 238 L C 0.934 177.638 176.870 -0.277 0.000 1.086 238 L CA 1.101 55.637 54.840 -0.506 0.000 0.760 238 L CB 0.145 41.943 42.059 -0.435 0.000 0.910 238 L HN -0.069 nan 8.230 nan 0.000 0.437 239 K N -0.837 119.407 120.400 -0.260 0.000 3.098 239 K HA 0.183 4.508 4.320 0.008 0.000 0.170 239 K C -1.927 174.583 176.600 -0.151 0.000 1.106 239 K CA -1.026 55.158 56.287 -0.172 0.000 0.864 239 K CB 1.054 33.468 32.500 -0.144 0.000 1.047 239 K HN -0.166 nan 8.250 nan 0.000 0.609 240 P HA -0.155 nan 4.420 nan 0.000 0.226 240 P C 0.811 178.065 177.300 -0.078 0.000 1.146 240 P CA 0.841 63.869 63.100 -0.119 0.000 0.773 240 P CB 0.270 31.906 31.700 -0.108 0.000 0.772 241 L N -0.501 120.678 121.223 -0.074 0.000 2.395 241 L HA -0.036 4.309 4.340 0.008 0.000 0.218 241 L C 1.768 178.609 176.870 -0.049 0.000 1.130 241 L CA 0.962 55.769 54.840 -0.054 0.000 0.826 241 L CB -0.786 41.242 42.059 -0.052 0.000 0.941 241 L HN -0.135 nan 8.230 nan 0.000 0.451 242 D N 0.192 120.557 120.400 -0.059 0.000 2.363 242 D HA 0.086 4.731 4.640 0.008 0.000 0.220 242 D C 0.776 177.053 176.300 -0.039 0.000 0.994 242 D CA 0.608 54.578 54.000 -0.050 0.000 0.890 242 D CB 0.129 40.893 40.800 -0.060 0.000 0.906 242 D HN 0.231 nan 8.370 nan 0.000 0.530 243 I N 1.487 122.035 120.570 -0.037 0.000 2.441 243 I HA 0.038 4.212 4.170 0.008 0.000 0.287 243 I C 1.034 177.142 176.117 -0.016 0.000 1.049 243 I CA -0.388 60.899 61.300 -0.022 0.000 1.381 243 I CB 1.056 39.045 38.000 -0.019 0.000 1.409 243 I HN -0.228 nan 8.210 nan 0.000 0.523 244 N N 3.777 122.471 118.700 -0.010 0.000 2.416 244 N HA -0.036 4.709 4.740 0.008 0.000 0.177 244 N C -0.021 175.484 175.510 -0.007 0.000 1.036 244 N CA 0.539 53.583 53.050 -0.010 0.000 0.901 244 N CB -0.017 38.464 38.487 -0.009 0.000 0.976 244 N HN 0.549 nan 8.380 nan 0.000 0.444 245 E N 1.189 121.387 120.200 -0.003 0.000 2.152 245 E HA 0.121 4.476 4.350 0.008 0.000 0.285 245 E C 0.959 177.559 176.600 -0.001 0.000 1.043 245 E CA -0.230 56.169 56.400 -0.002 0.000 0.839 245 E CB 0.971 30.671 29.700 0.001 0.000 1.069 245 E HN 0.129 nan 8.360 nan 0.000 0.399 246 K N 1.697 122.095 120.400 -0.003 0.000 2.002 246 K HA -0.178 4.146 4.320 0.008 0.000 0.209 246 K C 1.841 178.443 176.600 0.003 0.000 1.048 246 K CA 1.949 58.234 56.287 -0.002 0.000 0.930 246 K CB -0.747 31.751 32.500 -0.003 0.000 0.714 246 K HN 0.579 nan 8.250 nan 0.000 0.438 247 T N 0.829 115.386 114.554 0.004 0.000 2.759 247 T HA -0.146 4.209 4.350 0.008 0.000 0.269 247 T C 2.012 176.724 174.700 0.019 0.000 1.042 247 T CA 1.078 63.184 62.100 0.009 0.000 1.140 247 T CB -0.338 68.531 68.868 0.002 0.000 0.864 247 T HN 0.077 nan 8.240 nan 0.000 0.455 248 L N 1.311 122.546 121.223 0.019 0.000 2.027 248 L HA 0.033 4.377 4.340 0.008 0.000 0.206 248 L C 2.849 179.740 176.870 0.035 0.000 1.074 248 L CA 1.975 56.838 54.840 0.038 0.000 0.745 248 L CB -1.139 40.944 42.059 0.041 0.000 0.898 248 L HN 0.419 nan 8.230 nan 0.000 0.433 249 Q N -0.846 118.962 119.800 0.014 0.000 2.096 249 Q HA -0.314 4.031 4.340 0.008 0.000 0.204 249 Q C 2.297 178.300 176.000 0.004 0.000 0.982 249 Q CA 2.345 58.147 55.803 -0.002 0.000 0.850 249 Q CB -0.249 28.482 28.738 -0.012 0.000 0.901 249 Q HN 0.739 nan 8.270 nan 0.000 0.422 250 Q N -0.796 119.012 119.800 0.015 0.000 2.079 250 Q HA -0.118 4.227 4.340 0.008 0.000 0.200 250 Q C 1.970 177.999 176.000 0.048 0.000 0.974 250 Q CA 1.416 57.233 55.803 0.024 0.000 0.840 250 Q CB -0.338 28.413 28.738 0.022 0.000 0.898 250 Q HN 0.535 nan 8.270 nan 0.000 0.430 251 G N 1.220 110.056 108.800 0.061 0.000 2.440 251 G HA2 -0.259 3.706 3.960 0.008 0.000 0.218 251 G HA3 -0.259 3.706 3.960 0.008 0.000 0.218 251 G C 1.402 176.374 174.900 0.121 0.000 1.154 251 G CA 0.954 46.112 45.100 0.096 0.000 0.767 251 G HN 0.374 nan 8.290 nan 0.000 0.552 252 I N 0.175 120.797 120.570 0.086 0.000 2.226 252 I HA -0.232 3.942 4.170 0.008 0.000 0.245 252 I C 3.070 179.223 176.117 0.059 0.000 1.100 252 I CA 1.277 62.617 61.300 0.066 0.000 1.374 252 I CB -0.278 37.703 38.000 -0.032 0.000 1.057 252 I HN 0.262 nan 8.210 nan 0.000 0.413 253 Q N 0.436 120.255 119.800 0.032 0.000 2.050 253 Q HA -0.202 4.143 4.340 0.008 0.000 0.202 253 Q C 2.396 178.431 176.000 0.059 0.000 0.980 253 Q CA 1.453 57.267 55.803 0.019 0.000 0.840 253 Q CB -0.184 28.554 28.738 0.000 0.000 0.898 253 Q HN 0.515 nan 8.270 nan 0.000 0.424 254 L N 0.089 121.372 121.223 0.100 0.000 2.083 254 L HA -0.190 4.155 4.340 0.008 0.000 0.209 254 L C 2.428 179.457 176.870 0.266 0.000 1.083 254 L CA 0.933 55.872 54.840 0.166 0.000 0.752 254 L CB -0.532 41.634 42.059 0.178 0.000 0.899 254 L HN 0.219 nan 8.230 nan 0.000 0.433 255 A N -0.884 122.092 122.820 0.260 0.000 2.015 255 A HA -0.171 4.153 4.320 0.008 0.000 0.219 255 A C 2.038 179.853 177.584 0.386 0.000 1.163 255 A CA 1.132 53.382 52.037 0.354 0.000 0.646 255 A CB -0.231 19.018 19.000 0.415 0.000 0.806 255 A HN 0.499 nan 8.150 nan 0.000 0.448 256 Q N 0.121 120.057 119.800 0.228 0.000 2.220 256 Q HA 0.193 4.537 4.340 0.008 0.000 0.205 256 Q C -0.192 175.834 176.000 0.043 0.000 0.865 256 Q CA -0.338 55.538 55.803 0.122 0.000 0.960 256 Q CB 0.433 29.160 28.738 -0.019 0.000 1.097 256 Q HN 0.504 nan 8.270 nan 0.000 0.493 257 S N 0.937 116.651 115.700 0.024 0.000 2.593 257 S HA 0.247 4.721 4.470 0.008 0.000 0.269 257 S C 0.087 174.514 174.600 -0.288 0.000 1.334 257 S CA -0.196 57.870 58.200 -0.225 0.000 1.015 257 S CB 0.624 63.565 63.200 -0.433 0.000 0.912 257 S HN 0.237 nan 8.310 nan 0.000 0.541 258 R N 1.275 121.553 120.500 -0.371 0.000 2.215 258 R HA 0.272 4.616 4.340 0.008 0.000 0.337 258 R C -0.456 175.675 176.300 -0.283 0.000 1.010 258 R CA -0.176 55.820 56.100 -0.173 0.000 0.871 258 R CB 0.436 30.627 30.300 -0.182 0.000 1.134 258 R HN 0.690 nan 8.270 nan 0.000 0.477 259 Y N 0.538 120.825 120.300 -0.021 0.000 2.479 259 Y HA 0.151 4.706 4.550 0.007 0.000 0.283 259 Y C 0.151 175.697 175.900 -0.590 0.000 1.109 259 Y CA 0.288 58.191 58.100 -0.328 0.000 1.239 259 Y CB 0.564 38.830 38.460 -0.323 0.000 1.108 259 Y HN 0.446 nan 8.280 nan 0.000 0.548 260 W N -0.272 121.200 121.300 0.286 0.000 3.107 260 W HA 0.553 5.217 4.660 0.006 0.000 0.331 260 W C -0.938 175.700 176.519 0.198 0.000 1.204 260 W CA -0.974 56.497 57.345 0.210 0.000 1.184 260 W CB 1.133 30.701 29.460 0.180 0.000 1.421 260 W HN -0.470 nan 8.180 nan 0.000 0.544 261 Q N 1.361 121.375 119.800 0.358 0.000 2.340 261 Q HA 0.683 5.027 4.340 0.008 0.000 0.268 261 Q C -1.168 174.867 176.000 0.058 0.000 1.031 261 Q CA -0.374 55.481 55.803 0.087 0.000 0.804 261 Q CB 2.049 30.771 28.738 -0.026 0.000 1.286 261 Q HN 0.501 nan 8.270 nan 0.000 0.448 262 T N 2.361 116.902 114.554 -0.021 0.000 2.881 262 T HA 0.604 4.959 4.350 0.008 0.000 0.291 262 T C 0.307 174.959 174.700 -0.080 0.000 0.990 262 T CA 0.048 62.132 62.100 -0.027 0.000 0.976 262 T CB 1.410 70.279 68.868 0.002 0.000 0.970 262 T HN 0.983 nan 8.240 nan 0.000 0.438 263 G N 3.707 112.460 108.800 -0.077 0.000 2.622 263 G HA2 -0.304 3.660 3.960 0.008 0.000 0.307 263 G HA3 -0.304 3.660 3.960 0.008 0.000 0.307 263 G C 0.274 175.089 174.900 -0.141 0.000 1.226 263 G CA 0.673 45.721 45.100 -0.085 0.000 0.997 263 G HN 0.673 nan 8.290 nan 0.000 0.551 264 D N 0.660 120.984 120.400 -0.127 0.000 2.339 264 D HA 0.244 4.888 4.640 0.008 0.000 0.217 264 D C 1.112 177.290 176.300 -0.203 0.000 1.050 264 D CA 0.216 54.128 54.000 -0.147 0.000 0.856 264 D CB 0.206 40.960 40.800 -0.077 0.000 0.922 264 D HN 0.325 nan 8.370 nan 0.000 0.518 265 M N 0.658 120.137 119.600 -0.202 0.000 2.472 265 M HA 0.294 4.779 4.480 0.008 0.000 0.331 265 M C -1.490 174.672 176.300 -0.230 0.000 1.170 265 M CA -0.551 54.697 55.300 -0.087 0.000 1.009 265 M CB 1.211 33.869 32.600 0.095 0.000 1.672 265 M HN -0.185 nan 8.290 nan 0.000 0.453 266 Y N 1.898 122.314 120.300 0.193 0.000 2.352 266 Y HA 0.373 4.928 4.550 0.007 0.000 0.339 266 Y C -0.102 175.964 175.900 0.278 0.000 0.992 266 Y CA -0.668 57.557 58.100 0.209 0.000 1.100 266 Y CB 1.374 39.923 38.460 0.147 0.000 1.192 266 Y HN 0.563 nan 8.280 nan 0.000 0.458 267 Q N 2.133 122.216 119.800 0.473 0.000 2.294 267 Q HA 0.502 4.847 4.340 0.008 0.000 0.257 267 Q C 0.063 176.364 176.000 0.500 0.000 0.955 267 Q CA -0.111 55.977 55.803 0.475 0.000 0.936 267 Q CB 1.020 30.062 28.738 0.508 0.000 1.188 267 Q HN 0.899 nan 8.270 nan 0.000 0.420 268 G N 2.787 111.854 108.800 0.446 0.000 2.702 268 G HA2 0.498 4.462 3.960 0.008 0.000 0.254 268 G HA3 0.498 4.462 3.960 0.008 0.000 0.254 268 G C -0.928 174.151 174.900 0.298 0.000 1.380 268 G CA -0.853 44.528 45.100 0.468 0.000 1.042 268 G HN 0.608 nan 8.290 nan 0.000 0.557 269 L N 1.195 122.572 121.223 0.258 0.000 2.282 269 L HA 0.437 4.782 4.340 0.008 0.000 0.287 269 L C 1.437 178.383 176.870 0.126 0.000 1.075 269 L CA 0.436 55.311 54.840 0.059 0.000 0.839 269 L CB 0.369 42.449 42.059 0.034 0.000 1.219 269 L HN 1.042 nan 8.230 nan 0.000 0.434 270 G N 2.182 111.026 108.800 0.072 0.000 4.039 270 G HA2 -0.309 3.655 3.960 0.008 0.000 0.220 270 G HA3 -0.309 3.655 3.960 0.008 0.000 0.220 270 G C 0.037 174.994 174.900 0.094 0.000 1.391 270 G CA -0.120 45.012 45.100 0.053 0.000 0.920 270 G HN 0.530 nan 8.290 nan 0.000 0.599 271 W N 2.361 123.798 121.300 0.228 0.000 2.148 271 W HA 0.557 5.221 4.660 0.007 0.000 0.347 271 W C 0.829 177.495 176.519 0.245 0.000 1.288 271 W CA -0.076 57.394 57.345 0.207 0.000 1.252 271 W CB 0.366 29.920 29.460 0.157 0.000 1.156 271 W HN 0.353 nan 8.180 nan 0.000 0.580 272 E N 1.476 122.019 120.200 0.571 0.000 2.288 272 E HA 0.569 4.924 4.350 0.008 0.000 0.268 272 E C -0.945 175.956 176.600 0.500 0.000 0.885 272 E CA -1.206 55.499 56.400 0.508 0.000 0.767 272 E CB 1.836 31.824 29.700 0.480 0.000 1.220 272 E HN 0.161 nan 8.360 nan 0.000 0.427 273 M N 1.921 121.770 119.600 0.416 0.000 2.518 273 M HA 0.457 4.942 4.480 0.008 0.000 0.300 273 M C -1.491 175.044 176.300 0.391 0.000 1.175 273 M CA -0.378 55.114 55.300 0.320 0.000 0.890 273 M CB 1.679 34.403 32.600 0.207 0.000 1.710 273 M HN 0.303 nan 8.290 nan 0.000 0.453 274 L N 0.767 122.188 121.223 0.330 0.000 2.354 274 L HA 0.558 4.903 4.340 0.008 0.000 0.264 274 L C -0.628 176.429 176.870 0.311 0.000 1.008 274 L CA -0.648 54.387 54.840 0.326 0.000 0.819 274 L CB 1.720 43.882 42.059 0.171 0.000 1.339 274 L HN 0.545 nan 8.230 nan 0.000 0.420 275 D N 1.038 121.614 120.400 0.292 0.000 2.458 275 D HA -0.044 4.600 4.640 0.008 0.000 0.243 275 D C -0.836 175.612 176.300 0.247 0.000 1.146 275 D CA 0.247 54.377 54.000 0.218 0.000 0.877 275 D CB 0.933 41.831 40.800 0.164 0.000 1.176 275 D HN 0.339 nan 8.370 nan 0.000 0.461 276 W N 5.002 126.356 121.300 0.091 0.000 2.390 276 W HA 0.256 4.920 4.660 0.008 0.000 0.312 276 W C -2.245 174.318 176.519 0.073 0.000 1.123 276 W CA -1.853 55.556 57.345 0.108 0.000 1.202 276 W CB 1.171 30.711 29.460 0.133 0.000 1.251 276 W HN 0.236 nan 8.180 nan 0.000 0.511 277 P HA 0.144 nan 4.420 nan 0.000 0.275 277 P C -0.787 176.183 177.300 -0.550 0.000 1.227 277 P CA -0.014 62.368 63.100 -1.197 0.000 0.781 277 P CB 1.694 32.879 31.700 -0.859 0.000 0.906 278 V N 2.341 121.933 119.914 -0.536 0.000 2.713 278 V HA 0.262 4.386 4.120 0.008 0.000 0.307 278 V C 0.663 176.534 176.094 -0.372 0.000 1.052 278 V CA -0.832 61.304 62.300 -0.272 0.000 0.967 278 V CB 1.254 32.967 31.823 -0.184 0.000 1.019 278 V HN 0.582 nan 8.190 nan 0.000 0.459 279 N N 4.223 122.724 118.700 -0.331 0.000 2.470 279 N HA 0.247 4.991 4.740 0.008 0.000 0.268 279 N C -1.794 173.392 175.510 -0.541 0.000 1.136 279 N CA -1.300 51.522 53.050 -0.380 0.000 0.961 279 N CB 1.401 39.736 38.487 -0.254 0.000 1.067 279 N HN 0.244 nan 8.380 nan 0.000 0.468 280 P HA -0.206 nan 4.420 nan 0.000 0.207 280 P C 0.046 176.957 177.300 -0.647 0.000 0.954 280 P CA 1.533 63.973 63.100 -1.100 0.000 0.990 280 P CB 0.112 31.133 31.700 -1.131 0.000 0.721 281 D N -4.550 115.593 120.400 -0.428 0.000 3.927 281 D HA -0.204 4.441 4.640 0.008 0.000 0.204 281 D C 1.394 177.551 176.300 -0.238 0.000 1.093 281 D CA 2.057 55.867 54.000 -0.315 0.000 2.340 281 D CB -2.147 38.446 40.800 -0.345 0.000 1.185 281 D HN 0.228 nan 8.370 nan 0.000 0.443 282 S N -0.625 114.919 115.700 -0.260 0.000 2.470 282 S HA 0.089 4.564 4.470 0.008 0.000 0.225 282 S C 1.925 176.427 174.600 -0.164 0.000 1.006 282 S CA 1.165 59.253 58.200 -0.186 0.000 0.934 282 S CB -0.057 63.038 63.200 -0.175 0.000 0.778 282 S HN 0.466 nan 8.310 nan 0.000 0.517 283 I N 0.183 120.612 120.570 -0.235 0.000 2.810 283 I HA 0.091 4.266 4.170 0.008 0.000 0.262 283 I C 1.941 178.006 176.117 -0.086 0.000 1.131 283 I CA 0.052 61.259 61.300 -0.155 0.000 1.453 283 I CB -0.460 37.356 38.000 -0.305 0.000 1.161 283 I HN 0.143 nan 8.210 nan 0.000 0.444 284 I N 3.173 123.645 120.570 -0.163 0.000 2.058 284 I HA -0.321 3.854 4.170 0.008 0.000 0.235 284 I C 2.373 178.439 176.117 -0.085 0.000 1.053 284 I CA 1.780 63.009 61.300 -0.118 0.000 1.313 284 I CB -2.013 35.891 38.000 -0.160 0.000 1.039 284 I HN 0.505 nan 8.210 nan 0.000 0.396 285 N N 1.514 120.155 118.700 -0.098 0.000 1.524 285 N HA -0.247 4.498 4.740 0.008 0.000 0.117 285 N C 1.075 176.555 175.510 -0.049 0.000 0.436 285 N CA 2.232 55.236 53.050 -0.076 0.000 0.787 285 N CB -1.695 36.751 38.487 -0.067 0.000 0.665 285 N HN 0.454 nan 8.380 nan 0.000 1.384 286 G N -1.075 107.708 108.800 -0.029 0.000 2.417 286 G HA2 0.559 4.523 3.960 0.008 0.000 0.334 286 G HA3 0.559 4.523 3.960 0.008 0.000 0.334 286 G C -0.205 174.712 174.900 0.028 0.000 1.150 286 G CA 0.547 45.644 45.100 -0.004 0.000 0.923 286 G HN 0.943 nan 8.290 nan 0.000 0.485 287 S N -1.269 114.439 115.700 0.014 0.000 3.460 287 S HA 0.016 4.490 4.470 0.008 0.000 0.637 287 S C 0.074 174.653 174.600 -0.036 0.000 2.505 287 S CA 0.502 58.714 58.200 0.021 0.000 2.686 287 S CB -1.334 61.933 63.200 0.111 0.000 0.330 287 S HN 1.996 nan 8.310 nan 0.000 1.795 288 D N 1.580 121.919 120.400 -0.102 0.000 2.461 288 D HA 0.685 5.330 4.640 0.008 0.000 0.240 288 D C 0.676 176.774 176.300 -0.336 0.000 1.094 288 D CA 0.236 54.175 54.000 -0.101 0.000 0.868 288 D CB 0.174 40.993 40.800 0.031 0.000 1.062 288 D HN 1.064 nan 8.370 nan 0.000 0.530 289 N N 1.807 120.379 118.700 -0.213 0.000 2.449 289 N HA -0.305 4.439 4.740 0.008 0.000 0.215 289 N C 1.058 176.520 175.510 -0.079 0.000 1.659 289 N CA 1.251 54.177 53.050 -0.207 0.000 3.314 289 N CB -1.197 37.200 38.487 -0.150 0.000 1.501 289 N HN 1.047 nan 8.380 nan 0.000 1.126 290 K N 1.257 121.615 120.400 -0.069 0.000 3.553 290 K HA -0.187 4.138 4.320 0.008 0.000 0.303 290 K C 0.077 176.650 176.600 -0.046 0.000 1.327 290 K CA 1.189 57.451 56.287 -0.043 0.000 0.983 290 K CB -2.583 29.896 32.500 -0.034 0.000 1.275 290 K HN 0.537 nan 8.250 nan 0.000 0.453 291 I N 1.305 121.833 120.570 -0.069 0.000 2.770 291 I HA -0.291 3.884 4.170 0.008 0.000 0.144 291 I C 0.640 176.736 176.117 -0.036 0.000 0.891 291 I CA 1.266 62.531 61.300 -0.059 0.000 2.752 291 I CB -0.138 37.814 38.000 -0.080 0.000 0.585 291 I HN 0.436 nan 8.210 nan 0.000 0.353 292 A N 7.713 130.521 122.820 -0.020 0.000 2.274 292 A HA 0.735 5.060 4.320 0.008 0.000 0.297 292 A C -0.347 177.237 177.584 0.000 0.000 1.191 292 A CA -0.547 51.484 52.037 -0.010 0.000 0.889 292 A CB 0.778 19.765 19.000 -0.021 0.000 1.294 292 A HN 0.891 nan 8.150 nan 0.000 0.506 293 L N -0.979 120.254 121.223 0.018 0.000 2.309 293 L HA 0.816 5.161 4.340 0.008 0.000 0.282 293 L C -0.373 176.524 176.870 0.045 0.000 1.036 293 L CA -0.613 54.244 54.840 0.028 0.000 0.806 293 L CB 1.667 43.757 42.059 0.052 0.000 1.220 293 L HN 0.708 nan 8.230 nan 0.000 0.429 294 A N 4.150 126.995 122.820 0.041 0.000 2.340 294 A HA 0.775 5.100 4.320 0.008 0.000 0.297 294 A C -0.093 177.513 177.584 0.037 0.000 1.195 294 A CA -0.332 51.723 52.037 0.029 0.000 0.769 294 A CB 1.090 20.090 19.000 -0.000 0.000 1.163 294 A HN 1.073 nan 8.150 nan 0.000 0.472 295 A N 3.721 126.570 122.820 0.049 0.000 2.404 295 A HA 0.643 4.967 4.320 0.008 0.000 0.273 295 A C 0.236 177.734 177.584 -0.143 0.000 1.144 295 A CA -0.211 51.807 52.037 -0.032 0.000 0.806 295 A CB 0.167 19.194 19.000 0.044 0.000 1.080 295 A HN 0.704 nan 8.150 nan 0.000 0.509 296 R N 2.762 123.149 120.500 -0.189 0.000 2.621 296 R HA 0.423 4.768 4.340 0.008 0.000 0.292 296 R C -3.167 172.994 176.300 -0.232 0.000 0.969 296 R CA -2.106 53.894 56.100 -0.167 0.000 0.887 296 R CB 1.769 32.020 30.300 -0.082 0.000 1.180 296 R HN 0.391 nan 8.270 nan 0.000 0.450 297 P HA 0.012 nan 4.420 nan 0.000 0.268 297 P C -0.290 176.951 177.300 -0.099 0.000 1.204 297 P CA -0.231 62.757 63.100 -0.188 0.000 0.768 297 P CB 0.621 32.241 31.700 -0.134 0.000 0.842 298 V N 0.485 120.354 119.914 -0.076 0.000 2.667 298 V HA 0.533 4.657 4.120 0.008 0.000 0.308 298 V C -0.105 176.097 176.094 0.179 0.000 1.048 298 V CA -1.027 61.307 62.300 0.056 0.000 0.928 298 V CB 1.937 33.765 31.823 0.009 0.000 1.004 298 V HN 0.323 nan 8.190 nan 0.000 0.444 299 K N 2.895 123.437 120.400 0.237 0.000 2.234 299 K HA 0.706 5.031 4.320 0.008 0.000 0.277 299 K C 0.210 177.027 176.600 0.362 0.000 1.038 299 K CA -0.325 56.109 56.287 0.244 0.000 0.888 299 K CB 1.315 33.900 32.500 0.142 0.000 1.091 299 K HN 1.143 nan 8.250 nan 0.000 0.467 300 A N 5.256 128.287 122.820 0.351 0.000 2.540 300 A HA 0.150 4.474 4.320 0.008 0.000 0.239 300 A C 0.043 177.605 177.584 -0.035 0.000 1.061 300 A CA 0.055 52.122 52.037 0.050 0.000 0.758 300 A CB -0.190 18.814 19.000 0.007 0.000 0.991 300 A HN 0.800 nan 8.150 nan 0.000 0.502 301 I N 3.174 123.642 120.570 -0.170 0.000 2.307 301 I HA 0.224 4.399 4.170 0.008 0.000 0.287 301 I C 0.170 176.190 176.117 -0.161 0.000 1.054 301 I CA -0.044 61.194 61.300 -0.104 0.000 1.218 301 I CB 0.958 38.916 38.000 -0.072 0.000 1.398 301 I HN 0.678 nan 8.210 nan 0.000 0.475 302 T N 3.764 118.259 114.554 -0.097 0.000 2.842 302 T HA 0.572 4.927 4.350 0.008 0.000 0.308 302 T C -1.672 172.991 174.700 -0.062 0.000 1.041 302 T CA -1.366 60.682 62.100 -0.086 0.000 0.964 302 T CB 0.963 69.800 68.868 -0.051 0.000 0.972 302 T HN 0.332 nan 8.240 nan 0.000 0.460 303 P HA 0.505 nan 4.420 nan 0.000 0.278 303 P C -3.003 174.207 177.300 -0.150 0.000 1.266 303 P CA -2.082 60.959 63.100 -0.098 0.000 0.807 303 P CB -0.226 31.430 31.700 -0.073 0.000 1.094 304 P HA 0.041 nan 4.420 nan 0.000 0.262 304 P C -0.279 176.847 177.300 -0.291 0.000 1.182 304 P CA 0.504 63.388 63.100 -0.360 0.000 0.761 304 P CB -0.120 31.201 31.700 -0.632 0.000 0.795 305 T N 6.075 120.464 114.554 -0.275 0.000 2.870 305 T HA 0.219 4.574 4.350 0.008 0.000 0.300 305 T C -2.053 172.511 174.700 -0.227 0.000 0.989 305 T CA -0.980 60.990 62.100 -0.218 0.000 1.139 305 T CB -0.194 68.543 68.868 -0.219 0.000 0.920 305 T HN 0.273 nan 8.240 nan 0.000 0.537 306 P HA 0.204 nan 4.420 nan 0.000 0.271 306 P C -0.524 176.697 177.300 -0.131 0.000 1.233 306 P CA -0.512 62.505 63.100 -0.138 0.000 0.789 306 P CB 0.281 31.924 31.700 -0.096 0.000 0.951 307 A N 1.886 124.644 122.820 -0.103 0.000 2.583 307 A HA 0.059 4.384 4.320 0.008 0.000 0.249 307 A C 0.118 177.646 177.584 -0.094 0.000 1.035 307 A CA 0.304 52.287 52.037 -0.090 0.000 0.777 307 A CB -0.897 18.063 19.000 -0.067 0.000 0.942 307 A HN 0.355 nan 8.150 nan 0.000 0.516 308 V N 6.433 126.284 119.914 -0.105 0.000 2.385 308 V HA 0.136 4.261 4.120 0.008 0.000 0.269 308 V C 1.546 177.600 176.094 -0.067 0.000 1.043 308 V CA -0.557 61.688 62.300 -0.090 0.000 0.906 308 V CB 0.923 32.677 31.823 -0.115 0.000 0.995 308 V HN 1.045 nan 8.190 nan 0.000 0.467 309 R N 3.830 124.299 120.500 -0.052 0.000 2.103 309 R HA -0.117 4.228 4.340 0.008 0.000 0.242 309 R C 1.402 177.689 176.300 -0.022 0.000 1.142 309 R CA 1.564 57.637 56.100 -0.044 0.000 0.960 309 R CB -0.300 29.977 30.300 -0.037 0.000 0.858 309 R HN 0.735 nan 8.270 nan 0.000 0.439 310 A N 1.920 124.755 122.820 0.024 0.000 3.077 310 A HA 0.221 4.546 4.320 0.008 0.000 0.255 310 A C -0.392 177.292 177.584 0.167 0.000 1.728 310 A CA 0.031 52.139 52.037 0.118 0.000 1.383 310 A CB -0.084 19.006 19.000 0.150 0.000 1.097 310 A HN 0.073 nan 8.150 nan 0.000 0.634 311 S N 0.162 115.916 115.700 0.089 0.000 2.568 311 S HA 0.473 4.947 4.470 0.008 0.000 0.293 311 S C -0.743 173.915 174.600 0.097 0.000 1.089 311 S CA -0.600 57.670 58.200 0.116 0.000 0.945 311 S CB 1.103 64.295 63.200 -0.013 0.000 1.077 311 S HN 0.671 nan 8.310 nan 0.000 0.485 312 W N 4.080 125.395 121.300 0.025 0.000 2.416 312 W HA 0.473 5.138 4.660 0.008 0.000 0.318 312 W C -1.661 174.715 176.519 -0.238 0.000 1.150 312 W CA -0.430 56.859 57.345 -0.093 0.000 1.392 312 W CB 0.330 29.840 29.460 0.085 0.000 1.311 312 W HN 0.313 nan 8.180 nan 0.000 0.436 313 V N 7.614 127.097 119.914 -0.719 0.000 2.394 313 V HA 0.359 4.483 4.120 0.008 0.000 0.282 313 V C 0.032 175.686 176.094 -0.734 0.000 1.031 313 V CA -0.285 61.538 62.300 -0.796 0.000 0.881 313 V CB 1.119 31.980 31.823 -1.602 0.000 0.982 313 V HN 0.637 nan 8.190 nan 0.000 0.451 314 H N 2.547 121.508 119.070 -0.183 0.000 3.017 314 H HA 0.899 5.459 4.556 0.008 0.000 0.346 314 H C -1.264 174.287 175.328 0.371 0.000 1.286 314 H CA -1.281 54.776 56.048 0.016 0.000 1.120 314 H CB 2.266 32.036 29.762 0.014 0.000 1.860 314 H HN 0.435 nan 8.280 nan 0.000 0.542 315 K N 1.400 121.881 120.400 0.136 0.000 2.561 315 K HA 0.261 4.586 4.320 0.008 0.000 0.254 315 K C -1.310 175.361 176.600 0.120 0.000 0.942 315 K CA -0.162 56.154 56.287 0.049 0.000 0.818 315 K CB 2.093 34.609 32.500 0.027 0.000 1.306 315 K HN 0.904 nan 8.250 nan 0.000 0.435 316 T N -0.036 114.615 114.554 0.162 0.000 2.922 316 T HA 0.849 5.204 4.350 0.008 0.000 0.285 316 T C 0.294 175.090 174.700 0.159 0.000 1.005 316 T CA -0.526 61.727 62.100 0.256 0.000 1.061 316 T CB 1.571 70.507 68.868 0.114 0.000 1.007 316 T HN 0.623 nan 8.240 nan 0.000 0.502 317 G N -0.342 108.560 108.800 0.172 0.000 2.746 317 G HA2 0.720 4.685 3.960 0.008 0.000 0.297 317 G HA3 0.720 4.685 3.960 0.008 0.000 0.297 317 G C -1.404 173.595 174.900 0.165 0.000 1.426 317 G CA -0.577 44.626 45.100 0.172 0.000 0.989 317 G HN 1.094 nan 8.290 nan 0.000 0.520 318 A N 0.821 123.736 122.820 0.159 0.000 2.556 318 A HA 0.998 5.323 4.320 0.008 0.000 0.294 318 A C 0.129 177.821 177.584 0.179 0.000 1.091 318 A CA 0.002 52.142 52.037 0.170 0.000 0.704 318 A CB 1.865 20.929 19.000 0.106 0.000 1.300 318 A HN 1.787 nan 8.150 nan 0.000 0.406 319 T N -2.364 112.333 114.554 0.238 0.000 2.773 319 T HA 0.612 4.966 4.350 0.008 0.000 0.278 319 T C 1.342 176.163 174.700 0.202 0.000 1.011 319 T CA 0.148 62.370 62.100 0.204 0.000 1.014 319 T CB 0.924 69.966 68.868 0.291 0.000 1.293 319 T HN 1.493 nan 8.240 nan 0.000 0.554 320 G N -0.153 108.747 108.800 0.167 0.000 2.505 320 G HA2 0.081 4.046 3.960 0.008 0.000 0.220 320 G HA3 0.081 4.046 3.960 0.008 0.000 0.220 320 G C 1.172 176.164 174.900 0.153 0.000 1.145 320 G CA 0.754 45.935 45.100 0.135 0.000 0.761 320 G HN 1.201 nan 8.290 nan 0.000 0.571 321 G N -1.453 107.480 108.800 0.222 0.000 3.324 321 G HA2 0.478 4.443 3.960 0.008 0.000 0.251 321 G HA3 0.478 4.443 3.960 0.008 0.000 0.251 321 G C -0.416 174.464 174.900 -0.033 0.000 1.072 321 G CA -0.485 44.667 45.100 0.086 0.000 0.787 321 G HN 0.198 nan 8.290 nan 0.000 0.537 322 F N -0.263 119.825 119.950 0.229 0.000 2.576 322 F HA 0.678 5.210 4.527 0.009 0.000 0.313 322 F C 0.325 176.273 175.800 0.247 0.000 1.078 322 F CA -1.069 57.104 58.000 0.288 0.000 0.921 322 F CB 2.554 41.747 39.000 0.321 0.000 1.232 322 F HN 0.008 nan 8.300 nan 0.000 0.459 323 G N 0.843 109.920 108.800 0.462 0.000 2.666 323 G HA2 0.572 4.536 3.960 0.008 0.000 0.303 323 G HA3 0.572 4.536 3.960 0.008 0.000 0.303 323 G C -1.465 173.622 174.900 0.311 0.000 1.412 323 G CA -0.734 44.542 45.100 0.294 0.000 0.979 323 G HN 0.719 nan 8.290 nan 0.000 0.507 324 S N 0.852 116.699 115.700 0.245 0.000 2.568 324 S HA 0.833 5.308 4.470 0.008 0.000 0.293 324 S C -1.497 173.290 174.600 0.312 0.000 1.089 324 S CA -0.968 57.389 58.200 0.262 0.000 0.945 324 S CB 2.392 65.741 63.200 0.247 0.000 1.077 324 S HN 0.921 nan 8.310 nan 0.000 0.485 325 Y N 0.472 120.869 120.300 0.161 0.000 2.482 325 Y HA 0.633 5.188 4.550 0.008 0.000 0.334 325 Y C -1.886 174.147 175.900 0.223 0.000 1.091 325 Y CA -0.881 57.325 58.100 0.177 0.000 1.027 325 Y CB 1.691 40.254 38.460 0.171 0.000 1.306 325 Y HN 0.774 nan 8.280 nan 0.000 0.446 326 V N 4.544 124.263 119.914 -0.323 0.000 2.638 326 V HA 0.969 5.094 4.120 0.008 0.000 0.306 326 V C -0.860 174.970 176.094 -0.440 0.000 1.052 326 V CA -0.316 61.890 62.300 -0.157 0.000 0.885 326 V CB 1.512 33.492 31.823 0.262 0.000 0.999 326 V HN 0.979 nan 8.190 nan 0.000 0.424 327 A N 4.705 127.306 122.820 -0.365 0.000 2.520 327 A HA 1.028 5.352 4.320 0.008 0.000 0.298 327 A C -1.303 176.011 177.584 -0.451 0.000 1.051 327 A CA -0.499 51.168 52.037 -0.617 0.000 0.690 327 A CB 1.771 20.209 19.000 -0.936 0.000 1.281 327 A HN 1.387 nan 8.150 nan 0.000 0.402 328 F N -0.637 118.880 119.950 -0.723 0.000 2.668 328 F HA 0.826 5.358 4.527 0.007 0.000 0.309 328 F C -1.371 174.087 175.800 -0.570 0.000 1.117 328 F CA -1.288 56.364 58.000 -0.580 0.000 0.951 328 F CB 1.294 40.012 39.000 -0.470 0.000 1.323 328 F HN 0.309 nan 8.300 nan 0.000 0.451 329 I N 2.599 122.983 120.570 -0.309 0.000 2.464 329 I HA 0.319 4.494 4.170 0.008 0.000 0.277 329 I C -2.129 173.875 176.117 -0.188 0.000 1.040 329 I CA -1.871 59.211 61.300 -0.362 0.000 1.153 329 I CB 1.711 39.338 38.000 -0.621 0.000 1.274 329 I HN 0.381 nan 8.210 nan 0.000 0.469 330 P HA -0.240 nan 4.420 nan 0.000 0.216 330 P C 1.422 178.662 177.300 -0.100 0.000 1.153 330 P CA 1.396 64.459 63.100 -0.061 0.000 0.858 330 P CB 0.173 31.846 31.700 -0.046 0.000 0.789 331 E N 0.527 120.667 120.200 -0.100 0.000 2.209 331 E HA -0.207 4.147 4.350 0.008 0.000 0.196 331 E C 1.334 177.877 176.600 -0.096 0.000 0.993 331 E CA 1.376 57.731 56.400 -0.075 0.000 0.819 331 E CB -0.571 29.114 29.700 -0.026 0.000 0.745 331 E HN 0.201 nan 8.360 nan 0.000 0.477 332 K N 0.156 120.467 120.400 -0.148 0.000 2.358 332 K HA 0.091 4.416 4.320 0.008 0.000 0.197 332 K C -0.439 176.056 176.600 -0.176 0.000 1.025 332 K CA 0.388 56.579 56.287 -0.160 0.000 1.104 332 K CB 0.494 32.869 32.500 -0.208 0.000 0.855 332 K HN 0.110 nan 8.250 nan 0.000 0.531 333 E N 0.628 120.732 120.200 -0.160 0.000 2.360 333 E HA -0.228 4.127 4.350 0.008 0.000 0.238 333 E C -0.886 175.617 176.600 -0.161 0.000 1.186 333 E CA 0.218 56.522 56.400 -0.161 0.000 0.719 333 E CB -1.283 28.319 29.700 -0.163 0.000 1.236 333 E HN 0.089 nan 8.360 nan 0.000 0.386 334 L N -0.271 120.861 121.223 -0.152 0.000 2.386 334 L HA 0.805 5.149 4.340 0.008 0.000 0.271 334 L C 0.109 176.917 176.870 -0.104 0.000 0.993 334 L CA 0.170 54.939 54.840 -0.119 0.000 0.819 334 L CB 2.054 44.026 42.059 -0.144 0.000 1.294 334 L HN 0.077 nan 8.230 nan 0.000 0.414 335 G N 4.169 112.937 108.800 -0.053 0.000 2.660 335 G HA2 0.636 4.601 3.960 0.008 0.000 0.290 335 G HA3 0.636 4.601 3.960 0.008 0.000 0.290 335 G C -2.212 172.691 174.900 0.004 0.000 1.432 335 G CA -0.478 44.597 45.100 -0.042 0.000 0.807 335 G HN 0.791 nan 8.290 nan 0.000 0.485 336 I N -0.116 120.460 120.570 0.010 0.000 2.752 336 I HA 0.648 4.823 4.170 0.008 0.000 0.295 336 I C -1.370 174.808 176.117 0.101 0.000 1.219 336 I CA -0.983 60.365 61.300 0.080 0.000 1.030 336 I CB 2.307 40.374 38.000 0.113 0.000 1.259 336 I HN 0.373 nan 8.210 nan 0.000 0.423 337 V N 7.337 127.346 119.914 0.159 0.000 2.531 337 V HA 0.517 4.642 4.120 0.008 0.000 0.301 337 V C -0.450 175.770 176.094 0.210 0.000 1.034 337 V CA -0.437 61.973 62.300 0.183 0.000 0.865 337 V CB 1.769 33.713 31.823 0.202 0.000 0.995 337 V HN 0.647 nan 8.190 nan 0.000 0.424 338 M N 6.200 125.936 119.600 0.227 0.000 2.085 338 M HA 0.591 5.076 4.480 0.008 0.000 0.309 338 M C -1.261 175.135 176.300 0.159 0.000 0.947 338 M CA -0.122 55.312 55.300 0.224 0.000 0.918 338 M CB 1.696 34.479 32.600 0.305 0.000 1.504 338 M HN 0.397 nan 8.290 nan 0.000 0.420 339 L N 3.016 124.227 121.223 -0.020 0.000 2.333 339 L HA 0.963 5.308 4.340 0.008 0.000 0.280 339 L C -0.347 176.319 176.870 -0.339 0.000 1.004 339 L CA -0.706 53.959 54.840 -0.291 0.000 0.820 339 L CB 1.665 43.240 42.059 -0.806 0.000 1.247 339 L HN 0.776 nan 8.230 nan 0.000 0.416 340 A N 2.073 124.969 122.820 0.127 0.000 2.435 340 A HA 0.574 4.899 4.320 0.008 0.000 0.304 340 A C -0.312 177.638 177.584 0.610 0.000 1.064 340 A CA -0.758 51.506 52.037 0.378 0.000 0.727 340 A CB 1.266 20.476 19.000 0.350 0.000 1.284 340 A HN 0.752 nan 8.150 nan 0.000 0.415 341 N N 1.296 120.292 118.700 0.493 0.000 2.575 341 N HA 0.146 4.890 4.740 0.008 0.000 0.275 341 N C -0.445 175.056 175.510 -0.016 0.000 1.202 341 N CA -0.041 52.980 53.050 -0.049 0.000 0.945 341 N CB 0.243 38.669 38.487 -0.101 0.000 1.247 341 N HN 0.580 nan 8.380 nan 0.000 0.510 342 K N 0.263 120.749 120.400 0.143 0.000 2.525 342 K HA 0.197 4.521 4.320 0.008 0.000 0.254 342 K C -1.449 175.331 176.600 0.299 0.000 0.934 342 K CA -0.686 55.705 56.287 0.174 0.000 0.802 342 K CB 1.274 33.869 32.500 0.158 0.000 1.295 342 K HN -0.042 nan 8.250 nan 0.000 0.433 343 N N 4.300 123.139 118.700 0.232 0.000 2.466 343 N HA 0.047 4.791 4.740 0.008 0.000 0.263 343 N C -1.287 174.349 175.510 0.211 0.000 1.178 343 N CA 0.021 53.197 53.050 0.210 0.000 0.983 343 N CB -0.285 38.292 38.487 0.150 0.000 1.331 343 N HN 0.431 nan 8.380 nan 0.000 0.500 344 Y N 1.365 121.712 120.300 0.078 0.000 2.453 344 Y HA 0.739 5.293 4.550 0.008 0.000 0.326 344 Y C -2.447 173.476 175.900 0.038 0.000 1.186 344 Y CA -3.132 54.998 58.100 0.050 0.000 1.200 344 Y CB 0.122 38.606 38.460 0.041 0.000 1.247 344 Y HN 0.261 nan 8.280 nan 0.000 0.482 345 P HA -0.015 nan 4.420 nan 0.000 0.262 345 P C -0.019 177.157 177.300 -0.206 0.000 1.182 345 P CA 0.374 63.428 63.100 -0.075 0.000 0.761 345 P CB 0.688 32.394 31.700 0.010 0.000 0.795 346 N N 4.929 123.514 118.700 -0.192 0.000 2.061 346 N HA -0.156 4.589 4.740 0.008 0.000 0.193 346 N C -0.826 174.571 175.510 -0.189 0.000 1.030 346 N CA 1.934 54.854 53.050 -0.217 0.000 0.856 346 N CB -1.925 36.473 38.487 -0.149 0.000 1.023 346 N HN 0.451 nan 8.380 nan 0.000 0.424 347 P HA -0.083 nan 4.420 nan 0.000 0.216 347 P C 1.025 178.296 177.300 -0.048 0.000 1.150 347 P CA 1.571 64.625 63.100 -0.077 0.000 0.843 347 P CB -0.093 31.578 31.700 -0.048 0.000 0.787 348 A N 0.033 122.847 122.820 -0.011 0.000 1.933 348 A HA -0.214 4.111 4.320 0.008 0.000 0.218 348 A C 2.207 179.857 177.584 0.109 0.000 1.175 348 A CA 1.433 53.521 52.037 0.086 0.000 0.628 348 A CB -0.905 18.222 19.000 0.212 0.000 0.814 348 A HN 0.136 nan 8.150 nan 0.000 0.444 349 R N -0.577 119.912 120.500 -0.018 0.000 2.066 349 R HA -0.048 4.296 4.340 0.008 0.000 0.232 349 R C 1.983 178.198 176.300 -0.143 0.000 1.131 349 R CA 1.424 57.498 56.100 -0.044 0.000 0.955 349 R CB -0.819 29.318 30.300 -0.272 0.000 0.851 349 R HN 0.347 nan 8.270 nan 0.000 0.432 350 V N 1.983 121.700 119.914 -0.328 0.000 2.332 350 V HA -0.270 3.855 4.120 0.008 0.000 0.248 350 V C 1.966 178.142 176.094 0.136 0.000 1.055 350 V CA 2.246 64.442 62.300 -0.173 0.000 1.038 350 V CB -0.648 31.104 31.823 -0.119 0.000 0.651 350 V HN 0.343 nan 8.190 nan 0.000 0.450 351 D N 0.200 120.654 120.400 0.089 0.000 2.104 351 D HA -0.171 4.474 4.640 0.008 0.000 0.194 351 D C 2.104 178.559 176.300 0.259 0.000 0.994 351 D CA 1.579 55.678 54.000 0.165 0.000 0.830 351 D CB -0.150 40.707 40.800 0.096 0.000 0.959 351 D HN 0.389 nan 8.370 nan 0.000 0.452 352 A N 0.409 123.350 122.820 0.200 0.000 1.898 352 A HA 0.090 4.414 4.320 0.008 0.000 0.216 352 A C 2.382 180.113 177.584 0.245 0.000 1.181 352 A CA 1.937 54.084 52.037 0.183 0.000 0.620 352 A CB -1.127 17.954 19.000 0.135 0.000 0.819 352 A HN 0.338 nan 8.150 nan 0.000 0.442 353 A N -0.725 122.306 122.820 0.352 0.000 1.883 353 A HA -0.216 4.109 4.320 0.008 0.000 0.217 353 A C 2.115 180.029 177.584 0.548 0.000 1.186 353 A CA 1.554 53.883 52.037 0.487 0.000 0.624 353 A CB -1.032 18.441 19.000 0.789 0.000 0.822 353 A HN 0.905 nan 8.150 nan 0.000 0.444 354 W N 0.561 122.104 121.300 0.406 0.000 2.332 354 W HA -0.226 4.438 4.660 0.007 0.000 0.321 354 W C 1.917 178.564 176.519 0.213 0.000 1.219 354 W CA 2.213 59.726 57.345 0.280 0.000 1.277 354 W CB -0.582 28.910 29.460 0.054 0.000 1.161 354 W HN 0.373 nan 8.180 nan 0.000 0.476 355 Q N 0.791 120.639 119.800 0.080 0.000 2.096 355 Q HA -0.244 4.101 4.340 0.008 0.000 0.208 355 Q C 2.283 178.211 176.000 -0.121 0.000 0.993 355 Q CA 2.555 58.319 55.803 -0.065 0.000 0.862 355 Q CB -1.087 27.703 28.738 0.088 0.000 0.915 355 Q HN 0.534 nan 8.270 nan 0.000 0.416 356 I N 0.022 120.585 120.570 -0.010 0.000 2.163 356 I HA -0.268 3.907 4.170 0.008 0.000 0.240 356 I C 2.324 178.423 176.117 -0.031 0.000 1.081 356 I CA 0.843 62.134 61.300 -0.014 0.000 1.353 356 I CB -0.306 37.712 38.000 0.030 0.000 1.054 356 I HN 0.120 nan 8.210 nan 0.000 0.407 357 L N 0.359 121.592 121.223 0.018 0.000 2.093 357 L HA -0.211 4.134 4.340 0.008 0.000 0.208 357 L C 2.356 179.183 176.870 -0.073 0.000 1.085 357 L CA 1.432 56.283 54.840 0.017 0.000 0.755 357 L CB -0.874 41.263 42.059 0.129 0.000 0.904 357 L HN 0.360 nan 8.230 nan 0.000 0.435 358 N N 0.784 119.311 118.700 -0.289 0.000 2.104 358 N HA -0.203 4.542 4.740 0.008 0.000 0.190 358 N C 1.759 177.163 175.510 -0.176 0.000 1.024 358 N CA 1.815 54.621 53.050 -0.407 0.000 0.853 358 N CB -0.060 37.751 38.487 -1.126 0.000 1.008 358 N HN 0.278 nan 8.380 nan 0.000 0.424 359 A N -0.116 122.608 122.820 -0.160 0.000 2.015 359 A HA 0.032 4.356 4.320 0.008 0.000 0.219 359 A C 2.194 179.763 177.584 -0.025 0.000 1.163 359 A CA 0.872 52.862 52.037 -0.077 0.000 0.646 359 A CB -0.462 18.492 19.000 -0.076 0.000 0.806 359 A HN 0.385 nan 8.150 nan 0.000 0.448 360 L N -0.550 120.671 121.223 -0.003 0.000 2.416 360 L HA 0.028 4.373 4.340 0.008 0.000 0.216 360 L C 1.407 178.375 176.870 0.163 0.000 1.098 360 L CA 0.007 54.896 54.840 0.082 0.000 0.840 360 L CB -0.303 41.818 42.059 0.103 0.000 0.981 360 L HN 0.610 nan 8.230 nan 0.000 0.462 361 Q N 0.000 119.852 119.800 0.087 0.000 2.315 361 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 361 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 361 Q CB 0.000 28.790 28.738 0.086 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481