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 1k47_1_A DATA FIRST_RESID 2 DATA SEQUENCE IAVKTCGKLY WAGEYAILEP GQLALIKDIP IYXRAEIAFS DSYRIYSDXX DATA SEQUENCE XXXXXXXXNP DYSLIQETIA LXGDFLAVRG QNLRPFSLAI YGKXEREGKK DATA SEQUENCE FGLGSSGSVV VLVVKALLAL YNLSVDQNLL FKLTSAVLLK RGDNGSXGDL DATA SEQUENCE ACIAAEDLVL YQSFDRQKVA AWLEEENLAT VLERDWGFSI SQVKPTLECD DATA SEQUENCE FLVGWTKEVA VSSHXVQQIK QNINQNFLTS SKETVVSLVE ALEQGKSEKI DATA SEQUENCE IEQVEVASKL LEGLSTDIYT PLLRQLKEAS QDLQAVAKSS GAGGGDCGIA DATA SEQUENCE LSFDAQSTKT LKNRWADLGI ELLYQERIXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.111 176.117 -0.010 0.000 1.063 2 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 2 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 3 A N 5.454 128.269 122.820 -0.008 0.000 2.318 3 A HA 0.953 5.273 4.320 0.000 0.000 0.324 3 A C -0.628 176.932 177.584 -0.040 0.000 1.170 3 A CA -0.559 51.476 52.037 -0.004 0.000 0.810 3 A CB 1.561 20.573 19.000 0.019 0.000 1.198 3 A HN 0.829 nan 8.150 nan 0.000 0.484 4 V N -0.375 119.502 119.914 -0.060 0.000 3.102 4 V HA 0.881 5.001 4.120 0.000 0.000 0.312 4 V C -0.876 175.152 176.094 -0.111 0.000 1.135 4 V CA -1.131 61.123 62.300 -0.077 0.000 1.022 4 V CB 1.872 33.659 31.823 -0.060 0.000 1.056 4 V HN 0.928 nan 8.190 nan 0.000 0.436 5 K N 0.509 120.847 120.400 -0.103 0.000 2.482 5 K HA 0.830 5.150 4.320 0.000 0.000 0.257 5 K C -1.268 175.344 176.600 0.020 0.000 0.969 5 K CA -0.712 55.520 56.287 -0.093 0.000 0.842 5 K CB 2.469 34.821 32.500 -0.246 0.000 1.359 5 K HN 0.760 nan 8.250 nan 0.000 0.441 6 T N 0.667 115.284 114.554 0.106 0.000 2.916 6 T HA 0.359 4.709 4.350 0.000 0.000 0.298 6 T C -0.102 174.680 174.700 0.138 0.000 1.031 6 T CA -0.763 61.398 62.100 0.102 0.000 0.993 6 T CB 0.844 69.721 68.868 0.015 0.000 1.045 6 T HN 0.876 nan 8.240 nan 0.000 0.454 7 C N 1.386 120.707 119.300 0.034 0.000 2.551 7 C HA 1.038 5.498 4.460 0.000 0.000 0.377 7 C C 1.207 176.108 174.990 -0.149 0.000 1.622 7 C CA -0.350 58.553 59.018 -0.192 0.000 1.980 7 C CB -0.292 27.282 27.740 -0.276 0.000 1.946 7 C HN 0.988 nan 8.230 nan 0.000 0.525 8 G N -0.043 108.638 108.800 -0.200 0.000 2.887 8 G HA2 0.779 4.739 3.960 0.000 0.000 0.277 8 G HA3 0.779 4.739 3.960 0.000 0.000 0.277 8 G C -1.239 173.593 174.900 -0.112 0.000 1.346 8 G CA -0.662 44.362 45.100 -0.126 0.000 1.058 8 G HN 1.177 nan 8.290 nan 0.000 0.535 9 K N -1.726 118.640 120.400 -0.057 0.000 2.575 9 K HA 0.737 5.057 4.320 0.000 0.000 0.279 9 K C -1.703 174.929 176.600 0.054 0.000 0.969 9 K CA -0.723 55.538 56.287 -0.044 0.000 0.868 9 K CB 1.627 34.080 32.500 -0.080 0.000 1.457 9 K HN 0.411 nan 8.250 nan 0.000 0.426 10 L N 2.199 123.477 121.223 0.092 0.000 2.493 10 L HA 0.465 4.805 4.340 0.000 0.000 0.265 10 L C -1.163 175.873 176.870 0.277 0.000 0.954 10 L CA -1.118 53.876 54.840 0.257 0.000 0.844 10 L CB 1.700 43.984 42.059 0.375 0.000 1.302 10 L HN 0.626 nan 8.230 nan 0.000 0.405 11 Y N 0.954 121.362 120.300 0.180 0.000 2.397 11 Y HA -0.003 4.547 4.550 0.000 0.000 0.335 11 Y C 0.183 176.342 175.900 0.431 0.000 1.213 11 Y CA 0.601 58.820 58.100 0.198 0.000 1.391 11 Y CB 0.790 39.331 38.460 0.135 0.000 1.293 11 Y HN 0.551 nan 8.280 nan 0.000 0.557 12 W N 0.671 122.069 121.300 0.164 0.000 2.871 12 W HA 0.582 5.242 4.660 0.000 0.000 0.267 12 W C -0.220 176.393 176.519 0.156 0.000 1.180 12 W CA 0.321 57.744 57.345 0.130 0.000 1.463 12 W CB 0.235 29.711 29.460 0.027 0.000 0.966 12 W HN 0.505 nan 8.180 nan 0.000 0.605 13 A N -1.362 121.700 122.820 0.403 0.000 2.590 13 A HA 0.545 4.865 4.320 0.000 0.000 0.294 13 A C 0.441 178.200 177.584 0.292 0.000 1.046 13 A CA 0.114 52.328 52.037 0.295 0.000 0.684 13 A CB 0.299 19.435 19.000 0.226 0.000 1.279 13 A HN 0.658 nan 8.150 nan 0.000 0.415 14 G N 0.154 109.096 108.800 0.237 0.000 2.184 14 G HA2 -0.096 3.864 3.960 0.000 0.000 0.206 14 G HA3 -0.096 3.864 3.960 0.000 0.000 0.206 14 G C -0.031 175.017 174.900 0.246 0.000 0.995 14 G CA 0.347 45.575 45.100 0.213 0.000 0.651 14 G HN 1.088 nan 8.290 nan 0.000 0.511 15 E N -0.611 119.730 120.200 0.236 0.000 2.534 15 E HA 0.344 4.694 4.350 0.000 0.000 0.264 15 E C 1.024 177.776 176.600 0.252 0.000 0.981 15 E CA 0.820 57.239 56.400 0.033 0.000 0.948 15 E CB 0.001 29.714 29.700 0.022 0.000 0.934 15 E HN 0.547 nan 8.360 nan 0.000 0.459 16 Y N -0.101 120.248 120.300 0.082 0.000 2.818 16 Y HA -0.438 4.112 4.550 0.000 0.000 0.487 16 Y C 1.923 177.975 175.900 0.254 0.000 1.146 16 Y CA 1.649 59.845 58.100 0.160 0.000 2.839 16 Y CB -1.722 36.849 38.460 0.187 0.000 0.893 16 Y HN 0.609 nan 8.280 nan 0.000 0.545 17 A N -0.001 123.092 122.820 0.454 0.000 1.972 17 A HA -0.148 4.172 4.320 0.000 0.000 0.219 17 A C 1.927 179.601 177.584 0.150 0.000 1.169 17 A CA 1.789 53.970 52.037 0.240 0.000 0.635 17 A CB -0.694 18.238 19.000 -0.113 0.000 0.810 17 A HN 0.555 nan 8.150 nan 0.000 0.446 18 I N -0.126 120.539 120.570 0.158 0.000 2.700 18 I HA -0.154 4.016 4.170 0.000 0.000 0.261 18 I C 1.835 178.025 176.117 0.122 0.000 1.219 18 I CA 0.851 62.247 61.300 0.160 0.000 1.463 18 I CB -0.225 37.946 38.000 0.286 0.000 1.092 18 I HN 0.331 nan 8.210 nan 0.000 0.452 19 L N -0.101 121.183 121.223 0.101 0.000 2.275 19 L HA -0.078 4.262 4.340 0.000 0.000 0.215 19 L C 0.881 177.768 176.870 0.029 0.000 1.119 19 L CA 0.390 55.261 54.840 0.052 0.000 0.790 19 L CB -0.538 41.557 42.059 0.060 0.000 0.919 19 L HN 0.215 nan 8.230 nan 0.000 0.443 20 E N 1.143 121.375 120.200 0.052 0.000 2.167 20 E HA 0.216 4.566 4.350 0.000 0.000 0.284 20 E C -2.355 174.249 176.600 0.007 0.000 1.016 20 E CA -2.695 53.723 56.400 0.030 0.000 0.817 20 E CB 0.933 30.667 29.700 0.057 0.000 1.080 20 E HN -0.144 nan 8.360 nan 0.000 0.397 21 P HA 0.041 nan 4.420 nan 0.000 0.261 21 P C 0.468 177.768 177.300 -0.000 0.000 1.173 21 P CA 1.414 64.504 63.100 -0.017 0.000 0.760 21 P CB 0.673 32.361 31.700 -0.020 0.000 0.783 22 G N 0.909 109.707 108.800 -0.003 0.000 2.195 22 G HA2 -0.207 3.753 3.960 0.000 0.000 0.246 22 G HA3 -0.207 3.753 3.960 0.000 0.000 0.246 22 G C 0.316 175.203 174.900 -0.023 0.000 0.984 22 G CA -0.347 44.748 45.100 -0.009 0.000 0.633 22 G HN 0.508 nan 8.290 nan 0.000 0.525 23 Q N -0.161 119.627 119.800 -0.019 0.000 2.396 23 Q HA 0.687 5.027 4.340 0.000 0.000 0.221 23 Q C 0.704 176.689 176.000 -0.026 0.000 1.025 23 Q CA 0.087 55.883 55.803 -0.011 0.000 0.946 23 Q CB 0.892 29.640 28.738 0.017 0.000 1.224 23 Q HN 0.530 nan 8.270 nan 0.000 0.539 24 L N -0.053 121.168 121.223 -0.003 0.000 2.333 24 L HA 0.846 5.186 4.340 0.000 0.000 0.269 24 L C -0.527 176.388 176.870 0.076 0.000 1.010 24 L CA -0.954 53.892 54.840 0.010 0.000 0.818 24 L CB 2.000 44.060 42.059 0.001 0.000 1.306 24 L HN 0.603 nan 8.230 nan 0.000 0.430 25 A N 2.289 125.175 122.820 0.109 0.000 2.572 25 A HA 0.724 5.044 4.320 0.000 0.000 0.295 25 A C -1.670 175.949 177.584 0.059 0.000 1.072 25 A CA -0.453 51.673 52.037 0.148 0.000 0.691 25 A CB 1.930 21.082 19.000 0.253 0.000 1.291 25 A HN 0.656 nan 8.150 nan 0.000 0.404 26 L N 2.680 123.930 121.223 0.045 0.000 2.294 26 L HA 0.637 4.977 4.340 0.000 0.000 0.283 26 L C -1.398 175.365 176.870 -0.180 0.000 1.015 26 L CA -0.561 54.258 54.840 -0.036 0.000 0.831 26 L CB 0.671 42.784 42.059 0.089 0.000 1.217 26 L HN 0.650 nan 8.230 nan 0.000 0.420 27 I N 4.057 124.409 120.570 -0.363 0.000 2.436 27 I HA 0.376 4.546 4.170 0.000 0.000 0.289 27 I C -0.545 175.236 176.117 -0.559 0.000 1.010 27 I CA -0.912 60.085 61.300 -0.504 0.000 1.098 27 I CB 2.014 39.639 38.000 -0.625 0.000 1.266 27 I HN 0.386 nan 8.210 nan 0.000 0.434 28 K N 5.916 125.939 120.400 -0.628 0.000 2.156 28 K HA 0.252 4.572 4.320 0.000 0.000 0.271 28 K C -0.652 175.775 176.600 -0.288 0.000 0.995 28 K CA -0.483 55.423 56.287 -0.634 0.000 0.890 28 K CB 0.849 32.812 32.500 -0.895 0.000 1.073 28 K HN 0.630 nan 8.250 nan 0.000 0.454 29 D N 4.697 124.948 120.400 -0.248 0.000 2.256 29 D HA 0.161 4.801 4.640 0.000 0.000 0.250 29 D C -0.266 175.948 176.300 -0.143 0.000 1.093 29 D CA -0.338 53.558 54.000 -0.173 0.000 0.882 29 D CB 0.934 41.638 40.800 -0.160 0.000 1.185 29 D HN 0.213 nan 8.370 nan 0.000 0.437 30 I N 2.220 122.668 120.570 -0.203 0.000 2.378 30 I HA 0.177 4.347 4.170 0.000 0.000 0.291 30 I C -2.231 173.571 176.117 -0.524 0.000 0.992 30 I CA -2.833 58.250 61.300 -0.361 0.000 1.154 30 I CB 1.357 39.152 38.000 -0.341 0.000 1.315 30 I HN 0.152 nan 8.210 nan 0.000 0.448 31 P HA 0.248 nan 4.420 nan 0.000 0.261 31 P C -0.135 176.673 177.300 -0.820 0.000 1.650 31 P CA 0.570 63.209 63.100 -0.768 0.000 0.846 31 P CB -0.293 31.251 31.700 -0.260 0.000 1.758 32 I N 0.514 120.662 120.570 -0.705 0.000 2.359 32 I HA 0.249 4.419 4.170 0.000 0.000 0.284 32 I C 0.071 175.977 176.117 -0.352 0.000 1.018 32 I CA -0.904 60.178 61.300 -0.362 0.000 1.173 32 I CB 0.698 38.560 38.000 -0.230 0.000 1.326 32 I HN 0.010 nan 8.210 nan 0.000 0.462 36 A N 1.089 123.702 122.820 -0.344 0.000 2.572 36 A HA 0.716 5.036 4.320 0.000 0.000 0.295 36 A C -1.554 176.052 177.584 0.037 0.000 1.072 36 A CA -0.749 51.232 52.037 -0.094 0.000 0.691 36 A CB 2.067 21.046 19.000 -0.034 0.000 1.291 36 A HN 0.475 nan 8.150 nan 0.000 0.404 37 E N 0.512 120.811 120.200 0.164 0.000 2.248 37 E HA 0.626 4.976 4.350 0.000 0.000 0.267 37 E C -1.499 175.169 176.600 0.113 0.000 0.877 37 E CA -0.336 56.153 56.400 0.148 0.000 0.759 37 E CB 2.707 32.533 29.700 0.210 0.000 1.182 37 E HN 0.639 nan 8.360 nan 0.000 0.418 38 I N 0.719 121.319 120.570 0.051 0.000 2.894 38 I HA 0.754 4.924 4.170 0.000 0.000 0.302 38 I C -1.736 174.359 176.117 -0.037 0.000 1.188 38 I CA -0.505 60.812 61.300 0.029 0.000 1.014 38 I CB 1.758 39.731 38.000 -0.045 0.000 1.242 38 I HN 0.665 nan 8.210 nan 0.000 0.430 39 A N 4.850 127.650 122.820 -0.032 0.000 2.597 39 A HA 0.567 4.887 4.320 0.000 0.000 0.292 39 A C -1.681 175.876 177.584 -0.044 0.000 1.057 39 A CA -0.524 51.458 52.037 -0.092 0.000 0.674 39 A CB 0.596 19.615 19.000 0.033 0.000 1.278 39 A HN 0.557 nan 8.150 nan 0.000 0.416 40 F N 1.670 121.654 119.950 0.057 0.000 2.450 40 F HA 0.497 5.025 4.527 0.000 0.000 0.339 40 F C 1.400 177.221 175.800 0.034 0.000 1.146 40 F CA 1.590 59.620 58.000 0.050 0.000 1.267 40 F CB 1.365 40.361 39.000 -0.007 0.000 1.178 40 F HN 0.823 nan 8.300 nan 0.000 0.585 41 S N -0.154 115.667 115.700 0.202 0.000 2.752 41 S HA 0.289 4.759 4.470 0.000 0.000 0.284 41 S C -0.228 174.381 174.600 0.015 0.000 1.189 41 S CA -0.905 57.347 58.200 0.087 0.000 0.835 41 S CB 1.367 64.604 63.200 0.060 0.000 1.192 41 S HN 0.441 nan 8.310 nan 0.000 0.506 42 D N 1.537 121.939 120.400 0.004 0.000 2.178 42 D HA 0.141 4.781 4.640 0.000 0.000 0.202 42 D C 0.904 177.178 176.300 -0.042 0.000 0.974 42 D CA 1.789 55.782 54.000 -0.013 0.000 0.841 42 D CB -0.032 40.771 40.800 0.005 0.000 0.953 42 D HN 0.681 nan 8.370 nan 0.000 0.478 43 S N -1.669 113.991 115.700 -0.067 0.000 2.651 43 S HA 0.477 4.947 4.470 0.000 0.000 0.279 43 S C -1.008 173.484 174.600 -0.180 0.000 1.148 43 S CA -1.047 57.109 58.200 -0.073 0.000 0.837 43 S CB 0.878 64.087 63.200 0.014 0.000 1.138 43 S HN -0.046 nan 8.310 nan 0.000 0.478 44 Y N 0.963 121.179 120.300 -0.140 0.000 2.377 44 Y HA 0.581 5.131 4.550 -0.000 0.000 0.330 44 Y C 1.104 176.832 175.900 -0.286 0.000 1.108 44 Y CA 0.021 57.938 58.100 -0.305 0.000 1.308 44 Y CB 0.715 38.978 38.460 -0.327 0.000 1.216 44 Y HN 0.448 nan 8.280 nan 0.000 0.518 45 R N 3.552 123.885 120.500 -0.278 0.000 2.626 45 R HA 0.612 4.952 4.340 0.000 0.000 0.274 45 R C -1.672 174.304 176.300 -0.539 0.000 1.031 45 R CA -0.928 54.933 56.100 -0.398 0.000 0.898 45 R CB 2.418 32.390 30.300 -0.547 0.000 1.222 45 R HN 0.611 nan 8.270 nan 0.000 0.455 46 I N 2.508 122.817 120.570 -0.435 0.000 2.433 46 I HA 0.438 4.608 4.170 0.000 0.000 0.292 46 I C -0.839 175.140 176.117 -0.230 0.000 1.001 46 I CA -0.698 60.438 61.300 -0.272 0.000 1.119 46 I CB 1.414 39.353 38.000 -0.101 0.000 1.289 46 I HN 0.468 nan 8.210 nan 0.000 0.438 47 Y N 2.774 123.127 120.300 0.088 0.000 2.630 47 Y HA 0.665 5.215 4.550 -0.000 0.000 0.337 47 Y C 0.172 176.128 175.900 0.093 0.000 1.051 47 Y CA -0.871 57.278 58.100 0.082 0.000 1.121 47 Y CB 2.370 40.868 38.460 0.064 0.000 1.299 47 Y HN 0.401 nan 8.280 nan 0.000 0.498 48 S N 0.446 116.314 115.700 0.279 0.000 2.537 48 S HA 0.166 4.636 4.470 0.000 0.000 0.271 48 S C -1.541 173.111 174.600 0.087 0.000 1.148 48 S CA -1.122 57.178 58.200 0.167 0.000 0.868 48 S CB 1.443 64.726 63.200 0.138 0.000 1.115 48 S HN 0.543 nan 8.310 nan 0.000 0.461 61 P HA 0.094 nan 4.420 nan 0.000 0.271 61 P C -0.308 177.033 177.300 0.068 0.000 1.238 61 P CA 0.072 63.198 63.100 0.043 0.000 0.794 61 P CB 0.352 32.070 31.700 0.030 0.000 0.959 62 D N 0.309 120.738 120.400 0.048 0.000 2.426 62 D HA -0.119 4.521 4.640 0.000 0.000 0.261 62 D C 0.615 176.970 176.300 0.091 0.000 1.245 62 D CA 0.342 54.382 54.000 0.067 0.000 0.917 62 D CB 0.238 41.060 40.800 0.036 0.000 1.123 62 D HN 0.345 nan 8.370 nan 0.000 0.508 63 Y N 3.170 123.470 120.300 0.000 0.000 2.181 63 Y HA -0.277 4.273 4.550 -0.000 0.000 0.288 63 Y C 2.617 178.515 175.900 -0.003 0.000 1.146 63 Y CA 2.157 60.256 58.100 -0.001 0.000 1.164 63 Y CB -0.058 38.400 38.460 -0.003 0.000 0.982 63 Y HN 0.512 nan 8.280 nan 0.000 0.515 64 S N -0.729 115.058 115.700 0.146 0.000 2.423 64 S HA -0.163 4.307 4.470 0.000 0.000 0.231 64 S C 1.919 176.515 174.600 -0.007 0.000 1.014 64 S CA 1.119 59.356 58.200 0.062 0.000 0.965 64 S CB -0.831 62.413 63.200 0.074 0.000 0.785 64 S HN 0.384 nan 8.310 nan 0.000 0.495 65 L N 1.682 122.901 121.223 -0.006 0.000 2.056 65 L HA 0.206 4.546 4.340 0.000 0.000 0.207 65 L C 2.221 179.063 176.870 -0.047 0.000 1.078 65 L CA 1.415 56.243 54.840 -0.020 0.000 0.749 65 L CB -0.650 41.403 42.059 -0.010 0.000 0.901 65 L HN 0.339 nan 8.230 nan 0.000 0.433 66 I N -1.011 119.509 120.570 -0.083 0.000 2.226 66 I HA -0.282 3.888 4.170 0.000 0.000 0.245 66 I C 2.428 178.477 176.117 -0.115 0.000 1.100 66 I CA 0.915 62.152 61.300 -0.106 0.000 1.374 66 I CB -0.375 37.524 38.000 -0.168 0.000 1.057 66 I HN 0.375 nan 8.210 nan 0.000 0.413 67 Q N 0.661 120.358 119.800 -0.172 0.000 2.119 67 Q HA -0.213 4.127 4.340 0.000 0.000 0.201 67 Q C 2.003 177.967 176.000 -0.060 0.000 0.972 67 Q CA 1.444 57.163 55.803 -0.139 0.000 0.847 67 Q CB -0.230 28.421 28.738 -0.146 0.000 0.903 67 Q HN 0.620 nan 8.270 nan 0.000 0.433 68 E N -0.031 120.144 120.200 -0.043 0.000 2.150 68 E HA -0.092 4.258 4.350 0.000 0.000 0.193 68 E C 1.929 178.522 176.600 -0.011 0.000 0.985 68 E CA 1.293 57.681 56.400 -0.019 0.000 0.814 68 E CB 0.064 29.756 29.700 -0.013 0.000 0.752 68 E HN 0.293 nan 8.360 nan 0.000 0.466 69 T N 1.334 115.878 114.554 -0.016 0.000 2.812 69 T HA -0.065 4.285 4.350 0.000 0.000 0.264 69 T C 1.995 176.704 174.700 0.015 0.000 1.042 69 T CA 0.698 62.792 62.100 -0.009 0.000 1.140 69 T CB -0.106 68.751 68.868 -0.019 0.000 0.870 69 T HN 0.100 nan 8.240 nan 0.000 0.445 70 I N 1.493 122.083 120.570 0.033 0.000 2.226 70 I HA -0.183 3.987 4.170 0.000 0.000 0.245 70 I C 2.975 179.135 176.117 0.071 0.000 1.100 70 I CA 1.116 62.473 61.300 0.096 0.000 1.374 70 I CB -0.537 37.554 38.000 0.153 0.000 1.057 70 I HN 0.198 nan 8.210 nan 0.000 0.413 71 A N 0.769 123.606 122.820 0.029 0.000 1.883 71 A HA -0.149 4.171 4.320 0.000 0.000 0.217 71 A C 1.491 179.095 177.584 0.035 0.000 1.186 71 A CA 0.977 53.026 52.037 0.020 0.000 0.624 71 A CB -0.809 18.191 19.000 -0.000 0.000 0.822 71 A HN 0.281 nan 8.150 nan 0.000 0.444 75 D N 0.737 121.168 120.400 0.051 0.000 2.103 75 D HA 0.004 4.644 4.640 0.000 0.000 0.199 75 D C 1.968 178.309 176.300 0.068 0.000 0.978 75 D CA 0.737 54.770 54.000 0.054 0.000 0.829 75 D CB -0.132 40.712 40.800 0.075 0.000 0.981 75 D HN 0.253 nan 8.370 nan 0.000 0.464 76 F N 1.752 121.682 119.950 -0.034 0.000 2.171 76 F HA -0.101 4.427 4.527 0.000 0.000 0.300 76 F C 2.129 177.887 175.800 -0.070 0.000 1.090 76 F CA 1.001 58.977 58.000 -0.039 0.000 1.293 76 F CB -0.338 38.639 39.000 -0.038 0.000 1.013 76 F HN -0.141 nan 8.300 nan 0.000 0.486 77 L N -0.264 120.830 121.223 -0.214 0.000 2.093 77 L HA -0.145 4.195 4.340 0.000 0.000 0.208 77 L C 2.789 179.482 176.870 -0.294 0.000 1.085 77 L CA 0.984 55.601 54.840 -0.372 0.000 0.755 77 L CB -1.174 40.643 42.059 -0.404 0.000 0.904 77 L HN 0.240 nan 8.230 nan 0.000 0.435 78 A N -0.191 122.521 122.820 -0.179 0.000 1.902 78 A HA -0.159 4.161 4.320 0.000 0.000 0.217 78 A C 2.323 179.824 177.584 -0.137 0.000 1.181 78 A CA 1.765 53.731 52.037 -0.118 0.000 0.623 78 A CB -0.818 18.147 19.000 -0.058 0.000 0.818 78 A HN 0.191 nan 8.150 nan 0.000 0.443 79 V N 0.297 120.110 119.914 -0.169 0.000 2.490 79 V HA -0.180 3.940 4.120 0.000 0.000 0.250 79 V C 2.213 178.172 176.094 -0.225 0.000 1.061 79 V CA 1.746 63.948 62.300 -0.164 0.000 1.064 79 V CB -0.771 30.965 31.823 -0.143 0.000 0.670 79 V HN 0.429 nan 8.190 nan 0.000 0.461 80 R N 0.311 120.597 120.500 -0.356 0.000 2.319 80 R HA 0.187 4.527 4.340 0.000 0.000 0.204 80 R C 1.607 177.797 176.300 -0.182 0.000 0.954 80 R CA 0.584 56.492 56.100 -0.319 0.000 1.066 80 R CB -0.855 29.163 30.300 -0.470 0.000 0.991 80 R HN 0.597 nan 8.270 nan 0.000 0.486 81 G N 1.005 109.719 108.800 -0.143 0.000 2.147 81 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 81 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 81 G C -0.068 174.792 174.900 -0.067 0.000 1.005 81 G CA 0.090 45.139 45.100 -0.085 0.000 0.713 81 G HN 0.367 nan 8.290 nan 0.000 0.515 82 Q N -0.670 119.070 119.800 -0.100 0.000 2.433 82 Q HA 0.486 4.826 4.340 0.000 0.000 0.279 82 Q C -0.757 175.194 176.000 -0.082 0.000 1.105 82 Q CA -0.990 54.775 55.803 -0.063 0.000 0.815 82 Q CB 1.550 30.243 28.738 -0.075 0.000 1.403 82 Q HN 0.234 nan 8.270 nan 0.000 0.435 83 N N 1.240 119.942 118.700 0.004 0.000 2.321 83 N HA 0.320 5.060 4.740 0.000 0.000 0.299 83 N C -1.061 174.521 175.510 0.121 0.000 1.048 83 N CA -0.618 52.452 53.050 0.033 0.000 0.836 83 N CB 1.700 40.226 38.487 0.063 0.000 1.269 83 N HN 0.380 nan 8.380 nan 0.000 0.486 84 L N 2.397 123.695 121.223 0.125 0.000 2.410 84 L HA 0.248 4.588 4.340 0.000 0.000 0.273 84 L C 0.060 177.195 176.870 0.443 0.000 1.152 84 L CA 0.551 55.580 54.840 0.314 0.000 0.855 84 L CB -0.028 42.200 42.059 0.281 0.000 1.129 84 L HN 0.479 nan 8.230 nan 0.000 0.463 85 R N 4.037 124.882 120.500 0.575 0.000 2.888 85 R HA 0.562 4.902 4.340 0.000 0.000 0.266 85 R C -2.493 173.910 176.300 0.171 0.000 1.020 85 R CA -2.024 54.289 56.100 0.355 0.000 0.963 85 R CB 0.837 31.231 30.300 0.155 0.000 1.197 85 R HN 0.412 nan 8.270 nan 0.000 0.481 86 P HA -0.062 nan 4.420 nan 0.000 0.261 86 P C -1.276 175.851 177.300 -0.288 0.000 1.183 86 P CA 0.578 63.049 63.100 -1.049 0.000 0.761 86 P CB 0.174 31.566 31.700 -0.513 0.000 0.785 87 F N -0.349 119.328 119.950 -0.455 0.000 2.645 87 F HA 0.728 5.255 4.527 -0.000 0.000 0.310 87 F C -1.012 174.725 175.800 -0.105 0.000 1.102 87 F CA -1.082 56.840 58.000 -0.130 0.000 0.952 87 F CB 1.023 39.952 39.000 -0.117 0.000 1.326 87 F HN -0.009 nan 8.300 nan 0.000 0.456 88 S N 2.151 117.901 115.700 0.082 0.000 2.473 88 S HA 0.734 5.204 4.470 0.000 0.000 0.307 88 S C -1.519 173.170 174.600 0.147 0.000 1.094 88 S CA -0.538 57.648 58.200 -0.022 0.000 1.070 88 S CB 1.608 64.847 63.200 0.064 0.000 1.019 88 S HN 0.762 nan 8.310 nan 0.000 0.480 89 L N 3.193 124.448 121.223 0.055 0.000 2.356 89 L HA 0.865 5.205 4.340 0.000 0.000 0.277 89 L C -0.655 176.298 176.870 0.139 0.000 0.996 89 L CA -0.395 54.536 54.840 0.152 0.000 0.822 89 L CB 1.180 43.363 42.059 0.207 0.000 1.256 89 L HN 0.726 nan 8.230 nan 0.000 0.413 90 A N 6.324 129.282 122.820 0.230 0.000 2.331 90 A HA 0.832 5.152 4.320 0.000 0.000 0.320 90 A C -0.934 176.817 177.584 0.278 0.000 1.138 90 A CA -0.455 51.765 52.037 0.305 0.000 0.790 90 A CB 0.687 19.895 19.000 0.346 0.000 1.206 90 A HN 0.680 nan 8.150 nan 0.000 0.470 91 I N 2.872 123.597 120.570 0.259 0.000 2.465 91 I HA 0.608 4.778 4.170 0.000 0.000 0.291 91 I C -0.392 175.885 176.117 0.267 0.000 1.014 91 I CA -0.547 60.855 61.300 0.171 0.000 1.093 91 I CB 1.562 39.615 38.000 0.088 0.000 1.267 91 I HN 0.918 nan 8.210 nan 0.000 0.431 92 Y N 3.710 124.038 120.300 0.047 0.000 3.008 92 Y HA 0.888 5.438 4.550 0.000 0.000 0.306 92 Y C -0.096 175.827 175.900 0.039 0.000 1.643 92 Y CA -0.802 57.322 58.100 0.040 0.000 1.087 92 Y CB 0.683 39.166 38.460 0.038 0.000 1.760 92 Y HN 0.804 nan 8.280 nan 0.000 0.438 93 G N 0.966 109.888 108.800 0.202 0.000 2.629 93 G HA2 -0.025 3.935 3.960 0.000 0.000 0.686 93 G HA3 -0.025 3.935 3.960 0.000 0.000 0.686 93 G C -1.006 173.947 174.900 0.088 0.000 1.232 93 G CA -0.566 44.584 45.100 0.083 0.000 0.803 93 G HN 0.865 nan 8.290 nan 0.000 0.638 97 R N 0.640 121.147 120.500 0.012 0.000 2.112 97 R HA -0.087 4.253 4.340 0.000 0.000 0.242 97 R C 0.140 176.411 176.300 -0.048 0.000 1.137 97 R CA 1.453 57.556 56.100 0.005 0.000 0.944 97 R CB -0.079 30.237 30.300 0.026 0.000 0.857 97 R HN 0.018 nan 8.270 nan 0.000 0.435 98 E N 0.389 120.516 120.200 -0.121 0.000 2.376 98 E HA 0.181 4.531 4.350 0.000 0.000 0.236 98 E C 0.497 176.934 176.600 -0.272 0.000 0.962 98 E CA -0.042 56.232 56.400 -0.210 0.000 0.768 98 E CB 1.019 30.527 29.700 -0.319 0.000 1.236 98 E HN 0.335 nan 8.360 nan 0.000 0.431 99 G N 3.755 112.460 108.800 -0.160 0.000 3.615 99 G HA2 -0.368 3.592 3.960 0.000 0.000 0.463 99 G HA3 -0.368 3.592 3.960 0.000 0.000 0.463 99 G C 0.521 175.315 174.900 -0.177 0.000 0.884 99 G CA 0.856 45.876 45.100 -0.132 0.000 0.733 99 G HN 0.478 nan 8.290 nan 0.000 1.300 100 K N 0.474 120.785 120.400 -0.148 0.000 2.699 100 K HA 0.277 4.597 4.320 0.000 0.000 0.210 100 K C 1.725 178.235 176.600 -0.151 0.000 1.076 100 K CA -0.197 56.012 56.287 -0.129 0.000 1.109 100 K CB 0.866 33.333 32.500 -0.055 0.000 0.862 100 K HN 0.325 nan 8.250 nan 0.000 0.470 101 K N 0.917 121.127 120.400 -0.316 0.000 1.977 101 K HA -0.133 4.187 4.320 0.000 0.000 0.218 101 K C 1.532 178.044 176.600 -0.147 0.000 1.051 101 K CA 1.873 57.986 56.287 -0.289 0.000 0.953 101 K CB -0.250 31.823 32.500 -0.712 0.000 0.727 101 K HN 0.182 nan 8.250 nan 0.000 0.445 102 F N 0.026 119.749 119.950 -0.379 0.000 2.202 102 F HA -0.141 4.386 4.527 0.000 0.000 0.301 102 F C 1.619 177.340 175.800 -0.132 0.000 1.082 102 F CA 0.476 58.204 58.000 -0.453 0.000 1.313 102 F CB -0.275 38.456 39.000 -0.448 0.000 1.024 102 F HN 0.417 nan 8.300 nan 0.000 0.495 103 G N 0.723 109.584 108.800 0.101 0.000 2.142 103 G HA2 -0.270 3.690 3.960 0.000 0.000 0.225 103 G HA3 -0.270 3.690 3.960 0.000 0.000 0.225 103 G C 0.420 175.370 174.900 0.084 0.000 1.015 103 G CA 0.009 45.165 45.100 0.093 0.000 0.716 103 G HN 0.381 nan 8.290 nan 0.000 0.508 104 L N 0.175 121.440 121.223 0.070 0.000 2.612 104 L HA 0.417 4.757 4.340 0.000 0.000 0.230 104 L C 1.845 178.728 176.870 0.021 0.000 1.140 104 L CA 0.643 55.511 54.840 0.047 0.000 0.896 104 L CB -0.065 42.015 42.059 0.034 0.000 1.065 104 L HN 1.086 nan 8.230 nan 0.000 0.447 105 G N -0.289 108.523 108.800 0.021 0.000 2.370 105 G HA2 -0.251 3.709 3.960 0.000 0.000 0.268 105 G HA3 -0.251 3.709 3.960 0.000 0.000 0.268 105 G C 0.729 175.622 174.900 -0.012 0.000 1.122 105 G CA 0.319 45.423 45.100 0.008 0.000 0.963 105 G HN 0.263 nan 8.290 nan 0.000 0.500 106 S N 0.052 115.741 115.700 -0.019 0.000 2.359 106 S HA -0.195 4.275 4.470 0.000 0.000 0.223 106 S C 2.642 177.228 174.600 -0.023 0.000 1.039 106 S CA 2.077 60.259 58.200 -0.029 0.000 1.042 106 S CB -0.330 62.845 63.200 -0.041 0.000 0.915 106 S HN 1.249 nan 8.310 nan 0.000 0.439 107 S N 1.109 116.798 115.700 -0.019 0.000 2.365 107 S HA -0.133 4.337 4.470 0.000 0.000 0.225 107 S C 2.058 176.645 174.600 -0.021 0.000 1.039 107 S CA 1.791 59.981 58.200 -0.017 0.000 1.033 107 S CB -0.955 62.237 63.200 -0.013 0.000 0.887 107 S HN 0.600 nan 8.310 nan 0.000 0.447 108 G N -0.003 108.785 108.800 -0.021 0.000 2.408 108 G HA2 -0.102 3.858 3.960 0.000 0.000 0.217 108 G HA3 -0.102 3.858 3.960 0.000 0.000 0.217 108 G C 1.638 176.519 174.900 -0.033 0.000 1.150 108 G CA 1.017 46.100 45.100 -0.028 0.000 0.776 108 G HN 0.597 nan 8.290 nan 0.000 0.542 109 S N -0.033 115.649 115.700 -0.030 0.000 2.423 109 S HA -0.059 4.411 4.470 0.000 0.000 0.231 109 S C 2.436 177.018 174.600 -0.030 0.000 1.014 109 S CA 0.882 59.064 58.200 -0.031 0.000 0.965 109 S CB -0.012 63.169 63.200 -0.031 0.000 0.785 109 S HN 0.197 nan 8.310 nan 0.000 0.495 110 V N 1.275 121.172 119.914 -0.028 0.000 2.379 110 V HA -0.104 4.016 4.120 0.000 0.000 0.245 110 V C 2.296 178.372 176.094 -0.029 0.000 1.044 110 V CA 1.223 63.508 62.300 -0.025 0.000 1.036 110 V CB -0.683 31.129 31.823 -0.020 0.000 0.664 110 V HN 0.332 nan 8.190 nan 0.000 0.453 111 V N -0.144 119.750 119.914 -0.034 0.000 2.261 111 V HA -0.231 3.889 4.120 0.000 0.000 0.246 111 V C 2.448 178.513 176.094 -0.048 0.000 1.047 111 V CA 2.035 64.310 62.300 -0.042 0.000 1.015 111 V CB -0.492 31.301 31.823 -0.049 0.000 0.642 111 V HN 0.403 nan 8.190 nan 0.000 0.446 112 V N -0.336 119.549 119.914 -0.050 0.000 2.407 112 V HA -0.243 3.877 4.120 0.000 0.000 0.248 112 V C 2.355 178.423 176.094 -0.043 0.000 1.055 112 V CA 2.029 64.299 62.300 -0.051 0.000 1.049 112 V CB -0.596 31.202 31.823 -0.042 0.000 0.662 112 V HN 0.503 nan 8.190 nan 0.000 0.455 113 L N 0.028 121.229 121.223 -0.036 0.000 2.017 113 L HA -0.114 4.227 4.340 0.000 0.000 0.208 113 L C 2.366 179.215 176.870 -0.034 0.000 1.073 113 L CA 1.936 56.755 54.840 -0.035 0.000 0.745 113 L CB -0.503 41.535 42.059 -0.036 0.000 0.894 113 L HN 0.137 nan 8.230 nan 0.000 0.432 114 V N -1.266 118.632 119.914 -0.027 0.000 2.407 114 V HA -0.248 3.872 4.120 0.000 0.000 0.248 114 V C 2.474 178.548 176.094 -0.033 0.000 1.055 114 V CA 1.525 63.815 62.300 -0.016 0.000 1.049 114 V CB -0.484 31.338 31.823 -0.002 0.000 0.662 114 V HN 0.348 nan 8.190 nan 0.000 0.455 115 V N -0.221 119.667 119.914 -0.043 0.000 2.358 115 V HA -0.251 3.869 4.120 0.000 0.000 0.246 115 V C 2.420 178.485 176.094 -0.050 0.000 1.047 115 V CA 1.968 64.235 62.300 -0.055 0.000 1.035 115 V CB -0.679 31.095 31.823 -0.082 0.000 0.658 115 V HN 0.527 nan 8.190 nan 0.000 0.452 116 K N 0.254 120.626 120.400 -0.047 0.000 2.097 116 K HA -0.105 4.215 4.320 0.000 0.000 0.206 116 K C 2.321 178.895 176.600 -0.043 0.000 1.049 116 K CA 1.402 57.664 56.287 -0.040 0.000 0.933 116 K CB -0.410 32.067 32.500 -0.039 0.000 0.717 116 K HN 0.472 nan 8.250 nan 0.000 0.442 117 A N 1.496 124.285 122.820 -0.053 0.000 1.858 117 A HA -0.152 4.168 4.320 0.000 0.000 0.216 117 A C 2.147 179.663 177.584 -0.113 0.000 1.190 117 A CA 1.334 53.327 52.037 -0.074 0.000 0.617 117 A CB -0.714 18.250 19.000 -0.059 0.000 0.827 117 A HN 0.160 nan 8.150 nan 0.000 0.443 118 L N -0.627 120.527 121.223 -0.114 0.000 2.093 118 L HA -0.149 4.191 4.340 0.000 0.000 0.208 118 L C 2.580 179.479 176.870 0.048 0.000 1.085 118 L CA 0.830 55.603 54.840 -0.113 0.000 0.755 118 L CB -0.402 41.587 42.059 -0.116 0.000 0.904 118 L HN 0.389 nan 8.230 nan 0.000 0.435 119 L N -0.716 120.532 121.223 0.042 0.000 2.017 119 L HA -0.222 4.118 4.340 0.000 0.000 0.208 119 L C 2.876 179.792 176.870 0.076 0.000 1.073 119 L CA 1.268 56.166 54.840 0.097 0.000 0.745 119 L CB -0.761 41.334 42.059 0.061 0.000 0.894 119 L HN 0.254 nan 8.230 nan 0.000 0.432 120 A N -0.012 122.812 122.820 0.007 0.000 1.883 120 A HA -0.256 4.064 4.320 0.000 0.000 0.217 120 A C 2.201 179.747 177.584 -0.064 0.000 1.186 120 A CA 1.801 53.823 52.037 -0.024 0.000 0.624 120 A CB -0.846 18.125 19.000 -0.049 0.000 0.822 120 A HN 0.327 nan 8.150 nan 0.000 0.444 121 L N -1.798 119.339 121.223 -0.143 0.000 2.129 121 L HA -0.143 4.197 4.340 0.000 0.000 0.212 121 L C 1.467 178.131 176.870 -0.343 0.000 1.087 121 L CA 1.713 56.347 54.840 -0.343 0.000 0.757 121 L CB -0.622 41.081 42.059 -0.592 0.000 0.896 121 L HN 0.492 nan 8.230 nan 0.000 0.434 122 Y N 0.209 120.479 120.300 -0.050 0.000 2.625 122 Y HA 0.229 4.779 4.550 -0.000 0.000 0.285 122 Y C 0.832 176.749 175.900 0.029 0.000 1.168 122 Y CA -0.523 57.598 58.100 0.034 0.000 1.250 122 Y CB -0.323 38.159 38.460 0.036 0.000 1.130 122 Y HN 0.226 nan 8.280 nan 0.000 0.526 123 N N 0.648 119.397 118.700 0.082 0.000 2.735 123 N HA -0.204 4.536 4.740 0.000 0.000 0.248 123 N C -1.062 174.494 175.510 0.076 0.000 1.083 123 N CA 0.812 53.898 53.050 0.061 0.000 0.703 123 N CB -1.549 36.970 38.487 0.052 0.000 1.005 123 N HN 0.380 nan 8.380 nan 0.000 0.550 124 L N -0.424 120.854 121.223 0.092 0.000 2.342 124 L HA 0.605 4.945 4.340 0.000 0.000 0.271 124 L C 0.446 177.356 176.870 0.066 0.000 1.008 124 L CA -0.568 54.330 54.840 0.095 0.000 0.818 124 L CB 2.188 44.337 42.059 0.151 0.000 1.296 124 L HN 0.026 nan 8.230 nan 0.000 0.427 125 S N 1.855 117.589 115.700 0.056 0.000 2.423 125 S HA 0.413 4.883 4.470 0.000 0.000 0.213 125 S C -0.635 173.983 174.600 0.031 0.000 1.131 125 S CA -0.664 57.555 58.200 0.032 0.000 1.155 125 S CB 0.598 63.809 63.200 0.019 0.000 1.202 125 S HN 0.399 nan 8.310 nan 0.000 0.441 126 V N 1.775 121.705 119.914 0.027 0.000 3.214 126 V HA 0.692 4.812 4.120 0.000 0.000 0.306 126 V C 0.302 176.394 176.094 -0.003 0.000 1.078 126 V CA -0.654 61.656 62.300 0.016 0.000 1.077 126 V CB 0.755 32.574 31.823 -0.007 0.000 1.121 126 V HN 0.799 nan 8.190 nan 0.000 0.468 127 D N 0.604 121.000 120.400 -0.006 0.000 2.387 127 D HA 0.137 4.777 4.640 0.000 0.000 0.251 127 D C 0.875 177.169 176.300 -0.010 0.000 1.141 127 D CA -0.316 53.679 54.000 -0.008 0.000 0.987 127 D CB 1.410 42.206 40.800 -0.006 0.000 1.116 127 D HN 0.724 nan 8.370 nan 0.000 0.491 128 Q N -0.004 119.793 119.800 -0.005 0.000 2.065 128 Q HA -0.283 4.057 4.340 0.000 0.000 0.213 128 Q C 1.542 177.563 176.000 0.035 0.000 1.012 128 Q CA 2.331 58.135 55.803 0.002 0.000 0.876 128 Q CB -0.071 28.663 28.738 -0.007 0.000 0.954 128 Q HN 0.482 nan 8.270 nan 0.000 0.413 129 N N 0.062 118.799 118.700 0.062 0.000 2.120 129 N HA -0.169 4.571 4.740 0.000 0.000 0.188 129 N C 1.680 177.235 175.510 0.074 0.000 1.024 129 N CA 0.960 54.109 53.050 0.164 0.000 0.852 129 N CB -0.402 38.185 38.487 0.167 0.000 1.003 129 N HN 0.222 nan 8.380 nan 0.000 0.424 130 L N 1.044 122.252 121.223 -0.024 0.000 2.093 130 L HA 0.015 4.355 4.340 0.000 0.000 0.208 130 L C 2.030 178.802 176.870 -0.164 0.000 1.085 130 L CA 1.080 55.848 54.840 -0.120 0.000 0.755 130 L CB -0.901 41.096 42.059 -0.103 0.000 0.904 130 L HN 0.064 nan 8.230 nan 0.000 0.435 131 L N -1.288 119.875 121.223 -0.099 0.000 2.083 131 L HA -0.195 4.145 4.340 0.000 0.000 0.209 131 L C 2.280 179.089 176.870 -0.102 0.000 1.083 131 L CA 1.746 56.521 54.840 -0.108 0.000 0.752 131 L CB -0.886 41.140 42.059 -0.056 0.000 0.899 131 L HN 0.358 nan 8.230 nan 0.000 0.433 132 F N 0.118 119.938 119.950 -0.217 0.000 2.186 132 F HA -0.132 4.396 4.527 0.000 0.000 0.299 132 F C 2.253 177.869 175.800 -0.308 0.000 1.090 132 F CA 1.566 59.400 58.000 -0.277 0.000 1.307 132 F CB -0.185 38.578 39.000 -0.395 0.000 1.019 132 F HN 0.016 nan 8.300 nan 0.000 0.489 133 K N 0.152 120.312 120.400 -0.399 0.000 2.103 133 K HA -0.083 4.237 4.320 0.000 0.000 0.204 133 K C 2.100 178.526 176.600 -0.290 0.000 1.052 133 K CA 1.491 57.422 56.287 -0.593 0.000 0.945 133 K CB -0.293 31.758 32.500 -0.750 0.000 0.722 133 K HN 0.334 nan 8.250 nan 0.000 0.443 134 L N 0.791 121.843 121.223 -0.285 0.000 2.027 134 L HA -0.185 4.155 4.340 0.000 0.000 0.206 134 L C 2.818 179.586 176.870 -0.169 0.000 1.074 134 L CA 1.728 56.424 54.840 -0.240 0.000 0.745 134 L CB -0.987 40.858 42.059 -0.357 0.000 0.898 134 L HN 0.372 nan 8.230 nan 0.000 0.433 135 T N -4.028 110.403 114.554 -0.204 0.000 2.737 135 T HA -0.143 4.207 4.350 0.000 0.000 0.265 135 T C 2.017 176.610 174.700 -0.178 0.000 1.038 135 T CA 1.443 63.439 62.100 -0.173 0.000 1.144 135 T CB -0.543 68.224 68.868 -0.169 0.000 0.866 135 T HN 0.177 nan 8.240 nan 0.000 0.434 136 S N 2.135 117.653 115.700 -0.302 0.000 2.383 136 S HA 0.037 4.507 4.470 0.000 0.000 0.229 136 S C 2.625 177.220 174.600 -0.008 0.000 1.030 136 S CA 1.009 59.087 58.200 -0.204 0.000 1.002 136 S CB -0.939 62.073 63.200 -0.313 0.000 0.829 136 S HN 0.784 nan 8.310 nan 0.000 0.467 137 A N 1.244 124.101 122.820 0.062 0.000 1.908 137 A HA -0.090 4.230 4.320 0.000 0.000 0.218 137 A C 2.343 179.946 177.584 0.032 0.000 1.181 137 A CA 1.698 53.799 52.037 0.106 0.000 0.627 137 A CB -0.959 18.132 19.000 0.151 0.000 0.818 137 A HN 0.360 nan 8.150 nan 0.000 0.445 138 V N 0.141 120.053 119.914 -0.003 0.000 2.343 138 V HA -0.262 3.858 4.120 0.000 0.000 0.247 138 V C 2.557 178.643 176.094 -0.012 0.000 1.051 138 V CA 1.990 64.284 62.300 -0.010 0.000 1.036 138 V CB -0.760 31.047 31.823 -0.026 0.000 0.654 138 V HN 0.578 nan 8.190 nan 0.000 0.451 139 L N -0.899 120.311 121.223 -0.022 0.000 2.056 139 L HA -0.142 4.199 4.340 0.000 0.000 0.207 139 L C 2.427 179.287 176.870 -0.017 0.000 1.078 139 L CA 1.340 56.167 54.840 -0.022 0.000 0.749 139 L CB -0.580 41.461 42.059 -0.030 0.000 0.901 139 L HN 0.294 nan 8.230 nan 0.000 0.433 140 L N -0.101 121.115 121.223 -0.010 0.000 2.017 140 L HA -0.230 4.110 4.340 0.000 0.000 0.208 140 L C 2.612 179.470 176.870 -0.019 0.000 1.073 140 L CA 1.472 56.300 54.840 -0.021 0.000 0.745 140 L CB -0.502 41.540 42.059 -0.028 0.000 0.894 140 L HN 0.225 nan 8.230 nan 0.000 0.432 141 K N -0.364 120.033 120.400 -0.005 0.000 2.280 141 K HA -0.154 4.166 4.320 0.000 0.000 0.202 141 K C 2.119 178.716 176.600 -0.004 0.000 1.047 141 K CA 0.859 57.147 56.287 0.001 0.000 0.942 141 K CB -0.073 32.434 32.500 0.012 0.000 0.739 141 K HN 0.207 nan 8.250 nan 0.000 0.457 142 R N -0.537 119.959 120.500 -0.008 0.000 2.299 142 R HA -0.048 4.292 4.340 0.000 0.000 0.197 142 R C 0.946 177.238 176.300 -0.012 0.000 0.971 142 R CA 0.761 56.856 56.100 -0.009 0.000 1.030 142 R CB 0.309 30.603 30.300 -0.010 0.000 0.932 142 R HN 0.445 nan 8.270 nan 0.000 0.477 143 G N 0.759 109.548 108.800 -0.019 0.000 2.194 143 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 143 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 143 G C -0.039 174.843 174.900 -0.030 0.000 0.987 143 G CA 0.109 45.194 45.100 -0.024 0.000 0.635 143 G HN 0.425 nan 8.290 nan 0.000 0.520 144 D N 0.466 120.849 120.400 -0.029 0.000 2.472 144 D HA 0.178 4.818 4.640 0.000 0.000 0.237 144 D C 0.750 177.021 176.300 -0.049 0.000 1.141 144 D CA 0.266 54.246 54.000 -0.033 0.000 0.875 144 D CB 0.248 41.031 40.800 -0.028 0.000 1.192 144 D HN 0.249 nan 8.370 nan 0.000 0.450 145 N N 1.418 120.086 118.700 -0.054 0.000 2.184 145 N HA 0.117 4.857 4.740 0.000 0.000 0.234 145 N C 0.579 176.043 175.510 -0.077 0.000 1.282 145 N CA -0.349 52.655 53.050 -0.077 0.000 0.877 145 N CB 1.067 39.513 38.487 -0.069 0.000 1.184 145 N HN 0.422 nan 8.380 nan 0.000 0.510 146 G N 1.100 109.867 108.800 -0.055 0.000 2.750 146 G HA2 0.111 4.071 3.960 0.000 0.000 0.250 146 G HA3 0.111 4.071 3.960 0.000 0.000 0.250 146 G C 0.690 175.568 174.900 -0.037 0.000 1.230 146 G CA -0.079 44.995 45.100 -0.043 0.000 0.883 146 G HN 0.203 nan 8.290 nan 0.000 0.573 150 D N 1.990 122.329 120.400 -0.102 0.000 2.097 150 D HA -0.098 4.542 4.640 0.000 0.000 0.195 150 D C 2.472 178.720 176.300 -0.087 0.000 0.989 150 D CA 0.965 54.923 54.000 -0.070 0.000 0.827 150 D CB -0.742 40.072 40.800 0.024 0.000 0.966 150 D HN 0.415 nan 8.370 nan 0.000 0.456 151 L N 0.656 121.861 121.223 -0.031 0.000 2.079 151 L HA -0.117 4.223 4.340 0.000 0.000 0.210 151 L C 2.935 179.853 176.870 0.081 0.000 1.081 151 L CA 1.203 56.056 54.840 0.022 0.000 0.752 151 L CB -0.627 41.429 42.059 -0.005 0.000 0.896 151 L HN 0.070 nan 8.230 nan 0.000 0.433 152 A N -0.608 122.208 122.820 -0.007 0.000 1.883 152 A HA -0.293 4.027 4.320 0.000 0.000 0.217 152 A C 2.518 179.962 177.584 -0.234 0.000 1.186 152 A CA 1.966 53.820 52.037 -0.306 0.000 0.624 152 A CB -1.315 17.184 19.000 -0.836 0.000 0.822 152 A HN 0.578 nan 8.150 nan 0.000 0.444 153 C N -0.491 118.656 119.300 -0.256 0.000 2.429 153 C HA -0.032 4.428 4.460 0.000 0.000 0.277 153 C C 2.565 177.467 174.990 -0.147 0.000 1.262 153 C CA 1.093 59.979 59.018 -0.220 0.000 1.733 153 C CB -1.374 26.209 27.740 -0.261 0.000 2.010 153 C HN 0.581 nan 8.230 nan 0.000 0.483 154 I N 1.272 121.775 120.570 -0.111 0.000 2.394 154 I HA -0.089 4.081 4.170 0.000 0.000 0.251 154 I C 2.765 178.853 176.117 -0.049 0.000 1.136 154 I CA 1.401 62.656 61.300 -0.074 0.000 1.425 154 I CB -0.458 37.507 38.000 -0.059 0.000 1.079 154 I HN 0.399 nan 8.210 nan 0.000 0.425 155 A N 0.417 123.216 122.820 -0.035 0.000 2.066 155 A HA 0.094 4.414 4.320 0.000 0.000 0.218 155 A C 2.338 179.902 177.584 -0.035 0.000 1.157 155 A CA 1.511 53.537 52.037 -0.018 0.000 0.670 155 A CB -0.364 18.654 19.000 0.030 0.000 0.804 155 A HN 0.413 nan 8.150 nan 0.000 0.453 156 A N -1.327 121.457 122.820 -0.061 0.000 2.140 156 A HA 0.320 4.640 4.320 0.000 0.000 0.209 156 A C 0.686 178.233 177.584 -0.062 0.000 1.181 156 A CA 0.636 52.634 52.037 -0.065 0.000 0.824 156 A CB -0.143 18.803 19.000 -0.090 0.000 0.879 156 A HN 0.456 nan 8.150 nan 0.000 0.480 157 E N 0.734 120.892 120.200 -0.069 0.000 2.269 157 E HA -0.177 4.173 4.350 0.000 0.000 0.223 157 E C -1.138 175.417 176.600 -0.075 0.000 1.244 157 E CA 0.968 57.331 56.400 -0.062 0.000 0.713 157 E CB -1.211 28.481 29.700 -0.013 0.000 1.178 157 E HN 0.670 nan 8.360 nan 0.000 0.370 158 D N -0.360 119.971 120.400 -0.115 0.000 2.596 158 D HA 0.274 4.914 4.640 0.000 0.000 0.262 158 D C -0.645 175.531 176.300 -0.208 0.000 1.210 158 D CA -0.821 53.100 54.000 -0.132 0.000 0.873 158 D CB 1.113 41.849 40.800 -0.107 0.000 1.408 158 D HN -0.007 nan 8.370 nan 0.000 0.441 159 L N 1.791 122.861 121.223 -0.254 0.000 2.418 159 L HA 0.353 4.693 4.340 0.000 0.000 0.274 159 L C -0.538 176.165 176.870 -0.279 0.000 1.135 159 L CA 0.046 54.651 54.840 -0.393 0.000 0.870 159 L CB 0.334 42.105 42.059 -0.479 0.000 1.154 159 L HN 0.262 nan 8.230 nan 0.000 0.462 160 V N 3.907 123.655 119.914 -0.277 0.000 3.001 160 V HA 0.551 4.671 4.120 0.000 0.000 0.314 160 V C -0.803 175.205 176.094 -0.142 0.000 1.099 160 V CA -1.051 61.142 62.300 -0.179 0.000 0.989 160 V CB 1.876 33.607 31.823 -0.154 0.000 1.040 160 V HN 0.789 nan 8.190 nan 0.000 0.434 161 L N 3.525 124.706 121.223 -0.071 0.000 2.272 161 L HA 0.588 4.928 4.340 0.000 0.000 0.289 161 L C -1.541 175.355 176.870 0.044 0.000 1.032 161 L CA -0.588 54.239 54.840 -0.022 0.000 0.810 161 L CB 1.343 43.389 42.059 -0.021 0.000 1.205 161 L HN 0.979 nan 8.230 nan 0.000 0.422 162 Y N 4.552 124.800 120.300 -0.087 0.000 2.393 162 Y HA 0.356 4.906 4.550 0.000 0.000 0.341 162 Y C -0.572 175.330 175.900 0.003 0.000 0.988 162 Y CA -0.686 57.373 58.100 -0.068 0.000 1.078 162 Y CB 1.570 39.964 38.460 -0.110 0.000 1.203 162 Y HN 0.623 nan 8.280 nan 0.000 0.453 163 Q N 5.086 124.558 119.800 -0.547 0.000 2.357 163 Q HA 0.483 4.823 4.340 0.000 0.000 0.266 163 Q C -0.746 174.807 176.000 -0.746 0.000 1.021 163 Q CA -0.764 54.773 55.803 -0.444 0.000 0.784 163 Q CB 1.032 29.665 28.738 -0.175 0.000 1.243 163 Q HN 0.860 nan 8.270 nan 0.000 0.465 164 S N 3.262 118.575 115.700 -0.645 0.000 2.612 164 S HA 0.466 4.936 4.470 0.000 0.000 0.253 164 S C -0.010 174.666 174.600 0.128 0.000 1.346 164 S CA -0.454 57.567 58.200 -0.299 0.000 0.976 164 S CB 0.204 63.376 63.200 -0.046 0.000 0.949 164 S HN 0.560 nan 8.310 nan 0.000 0.584 165 F N -1.962 118.057 119.950 0.115 0.000 2.706 165 F HA 0.632 5.159 4.527 0.000 0.000 0.328 165 F C -0.646 175.191 175.800 0.062 0.000 1.123 165 F CA -1.456 56.628 58.000 0.139 0.000 0.978 165 F CB 0.711 39.911 39.000 0.332 0.000 1.404 165 F HN 0.454 nan 8.300 nan 0.000 0.497 166 D N 1.031 121.455 120.400 0.040 0.000 2.365 166 D HA 0.234 4.874 4.640 0.000 0.000 0.237 166 D C 0.708 176.870 176.300 -0.230 0.000 1.190 166 D CA 0.062 53.977 54.000 -0.143 0.000 0.867 166 D CB 1.185 41.923 40.800 -0.103 0.000 1.050 166 D HN 0.626 nan 8.370 nan 0.000 0.491 167 R N 2.260 122.524 120.500 -0.394 0.000 2.073 167 R HA -0.082 4.258 4.340 0.000 0.000 0.229 167 R C 2.153 178.312 176.300 -0.235 0.000 1.120 167 R CA 1.147 57.050 56.100 -0.329 0.000 0.967 167 R CB 0.037 30.135 30.300 -0.337 0.000 0.862 167 R HN 0.536 nan 8.270 nan 0.000 0.436 168 Q N 0.497 120.173 119.800 -0.206 0.000 2.077 168 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 168 Q C 2.029 177.883 176.000 -0.244 0.000 0.989 168 Q CA 1.748 57.445 55.803 -0.176 0.000 0.853 168 Q CB -0.090 28.568 28.738 -0.133 0.000 0.907 168 Q HN 0.225 nan 8.270 nan 0.000 0.418 169 K N 0.121 120.327 120.400 -0.322 0.000 1.978 169 K HA -0.181 4.139 4.320 0.000 0.000 0.214 169 K C 1.969 178.042 176.600 -0.878 0.000 1.049 169 K CA 1.710 57.675 56.287 -0.536 0.000 0.939 169 K CB -0.117 32.051 32.500 -0.554 0.000 0.721 169 K HN 0.043 nan 8.250 nan 0.000 0.441 170 V N 1.216 120.611 119.914 -0.864 0.000 2.490 170 V HA -0.236 3.884 4.120 0.000 0.000 0.250 170 V C 2.364 178.208 176.094 -0.417 0.000 1.061 170 V CA 1.909 63.673 62.300 -0.892 0.000 1.064 170 V CB -0.687 30.558 31.823 -0.963 0.000 0.670 170 V HN 0.508 nan 8.190 nan 0.000 0.461 171 A N -0.059 122.585 122.820 -0.292 0.000 1.969 171 A HA -0.034 4.286 4.320 0.000 0.000 0.218 171 A C 2.396 179.934 177.584 -0.075 0.000 1.169 171 A CA 1.836 53.787 52.037 -0.144 0.000 0.635 171 A CB -0.561 18.367 19.000 -0.120 0.000 0.810 171 A HN 0.555 nan 8.150 nan 0.000 0.445 172 A N -1.378 121.380 122.820 -0.102 0.000 1.929 172 A HA -0.055 4.265 4.320 0.000 0.000 0.216 172 A C 1.904 179.573 177.584 0.142 0.000 1.176 172 A CA 1.226 53.262 52.037 -0.001 0.000 0.628 172 A CB -0.721 18.267 19.000 -0.021 0.000 0.816 172 A HN 0.686 nan 8.150 nan 0.000 0.444 173 W N 0.285 121.546 121.300 -0.066 0.000 2.338 173 W HA -0.088 4.572 4.660 0.000 0.000 0.304 173 W C 1.942 178.443 176.519 -0.029 0.000 1.212 173 W CA 0.769 58.084 57.345 -0.051 0.000 1.264 173 W CB -1.259 28.150 29.460 -0.085 0.000 1.142 173 W HN 0.260 nan 8.180 nan 0.000 0.512 174 L N -0.123 121.216 121.223 0.194 0.000 2.265 174 L HA -0.162 4.178 4.340 0.000 0.000 0.215 174 L C 2.019 178.941 176.870 0.087 0.000 1.117 174 L CA 1.338 56.250 54.840 0.121 0.000 0.782 174 L CB -0.535 41.568 42.059 0.073 0.000 0.914 174 L HN -0.114 nan 8.230 nan 0.000 0.441 175 E N -0.330 119.917 120.200 0.078 0.000 2.476 175 E HA -0.047 4.303 4.350 0.000 0.000 0.199 175 E C 1.493 178.128 176.600 0.058 0.000 1.021 175 E CA 0.324 56.757 56.400 0.055 0.000 0.907 175 E CB 0.385 30.108 29.700 0.038 0.000 0.974 175 E HN 0.432 nan 8.360 nan 0.000 0.489 176 E N -0.578 119.669 120.200 0.079 0.000 2.364 176 E HA 0.103 4.453 4.350 0.000 0.000 0.203 176 E C 0.092 176.718 176.600 0.043 0.000 0.888 176 E CA 0.132 56.570 56.400 0.064 0.000 0.989 176 E CB 0.526 30.277 29.700 0.085 0.000 0.985 176 E HN 0.029 nan 8.360 nan 0.000 0.499 177 E N 1.729 121.958 120.200 0.050 0.000 2.281 177 E HA 0.209 4.560 4.350 0.000 0.000 0.257 177 E C -0.415 176.210 176.600 0.042 0.000 0.971 177 E CA -0.681 55.731 56.400 0.019 0.000 0.839 177 E CB 0.796 30.480 29.700 -0.027 0.000 1.238 177 E HN 0.090 nan 8.360 nan 0.000 0.412 178 N N 0.938 119.657 118.700 0.032 0.000 2.524 178 N HA 0.033 4.773 4.740 0.000 0.000 0.283 178 N C 1.000 176.554 175.510 0.073 0.000 1.142 178 N CA -0.453 52.625 53.050 0.046 0.000 0.984 178 N CB 1.506 40.011 38.487 0.030 0.000 1.155 178 N HN 0.302 nan 8.380 nan 0.000 0.467 179 L N 2.236 123.517 121.223 0.096 0.000 2.030 179 L HA -0.328 4.012 4.340 0.000 0.000 0.222 179 L C 2.348 179.307 176.870 0.150 0.000 1.082 179 L CA 2.627 57.551 54.840 0.140 0.000 0.785 179 L CB -1.185 40.964 42.059 0.150 0.000 0.895 179 L HN 0.815 nan 8.230 nan 0.000 0.439 180 A N -2.373 120.515 122.820 0.114 0.000 1.917 180 A HA -0.260 4.060 4.320 0.000 0.000 0.219 180 A C 2.273 179.905 177.584 0.080 0.000 1.182 180 A CA 2.515 54.611 52.037 0.099 0.000 0.633 180 A CB -1.185 17.846 19.000 0.052 0.000 0.819 180 A HN 0.565 nan 8.150 nan 0.000 0.448 181 T N -0.602 113.984 114.554 0.053 0.000 2.821 181 T HA -0.077 4.273 4.350 0.000 0.000 0.267 181 T C 1.860 176.580 174.700 0.033 0.000 1.046 181 T CA 1.483 63.589 62.100 0.010 0.000 1.139 181 T CB -0.303 68.545 68.868 -0.034 0.000 0.871 181 T HN 0.182 nan 8.240 nan 0.000 0.454 182 V N 1.574 121.564 119.914 0.126 0.000 2.379 182 V HA -0.046 4.074 4.120 0.000 0.000 0.245 182 V C 2.413 178.797 176.094 0.484 0.000 1.044 182 V CA 1.294 63.773 62.300 0.299 0.000 1.036 182 V CB -0.647 31.404 31.823 0.380 0.000 0.664 182 V HN 0.449 nan 8.190 nan 0.000 0.453 183 L N -0.351 121.058 121.223 0.309 0.000 2.265 183 L HA -0.161 4.179 4.340 0.000 0.000 0.215 183 L C 2.439 179.352 176.870 0.072 0.000 1.117 183 L CA 1.413 56.351 54.840 0.163 0.000 0.782 183 L CB -0.537 41.592 42.059 0.118 0.000 0.914 183 L HN 0.412 nan 8.230 nan 0.000 0.441 184 E N -0.257 119.998 120.200 0.092 0.000 2.122 184 E HA -0.017 4.333 4.350 0.000 0.000 0.190 184 E C 0.883 177.510 176.600 0.044 0.000 0.977 184 E CA 0.041 56.465 56.400 0.039 0.000 0.820 184 E CB 0.249 29.961 29.700 0.019 0.000 0.770 184 E HN 0.399 nan 8.360 nan 0.000 0.462 185 R N 1.415 121.972 120.500 0.094 0.000 2.944 185 R HA 0.010 4.350 4.340 0.000 0.000 0.279 185 R C 0.240 176.697 176.300 0.262 0.000 1.048 185 R CA 0.166 56.337 56.100 0.117 0.000 1.196 185 R CB 0.178 30.450 30.300 -0.048 0.000 1.134 185 R HN 0.027 nan 8.270 nan 0.000 0.525 186 D N -0.149 120.429 120.400 0.297 0.000 2.317 186 D HA 0.017 4.657 4.640 0.000 0.000 0.234 186 D C 0.006 176.634 176.300 0.545 0.000 1.112 186 D CA -0.330 53.823 54.000 0.255 0.000 0.840 186 D CB 0.585 41.459 40.800 0.124 0.000 1.078 186 D HN 0.392 nan 8.370 nan 0.000 0.486 187 W N 2.641 123.993 121.300 0.087 0.000 2.576 187 W HA 0.192 4.852 4.660 -0.000 0.000 0.270 187 W C 1.830 178.399 176.519 0.084 0.000 1.255 187 W CA 0.638 58.054 57.345 0.118 0.000 1.314 187 W CB -0.288 29.223 29.460 0.085 0.000 1.101 187 W HN 0.739 nan 8.180 nan 0.000 0.595 188 G N -0.193 108.697 108.800 0.151 0.000 2.130 188 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 188 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 188 G C -0.139 174.841 174.900 0.134 0.000 0.999 188 G CA -0.127 45.036 45.100 0.105 0.000 0.686 188 G HN 0.224 nan 8.290 nan 0.000 0.515 189 F N 0.045 120.069 119.950 0.122 0.000 2.509 189 F HA 0.925 5.452 4.527 0.000 0.000 0.334 189 F C 0.116 175.879 175.800 -0.062 0.000 1.060 189 F CA -1.642 56.386 58.000 0.047 0.000 0.997 189 F CB 1.804 40.886 39.000 0.136 0.000 1.271 189 F HN 0.355 nan 8.300 nan 0.000 0.488 190 S N 1.085 116.892 115.700 0.178 0.000 2.546 190 S HA 0.735 5.205 4.470 0.000 0.000 0.272 190 S C -1.481 173.187 174.600 0.114 0.000 1.140 190 S CA -0.647 57.592 58.200 0.065 0.000 0.920 190 S CB 0.774 63.952 63.200 -0.038 0.000 1.083 190 S HN 0.671 nan 8.310 nan 0.000 0.476 191 I N 4.048 124.676 120.570 0.096 0.000 2.468 191 I HA 0.432 4.602 4.170 0.000 0.000 0.285 191 I C -0.606 175.508 176.117 -0.004 0.000 1.039 191 I CA -0.441 60.885 61.300 0.043 0.000 1.074 191 I CB 2.044 40.023 38.000 -0.036 0.000 1.228 191 I HN 0.671 nan 8.210 nan 0.000 0.436 192 S N 4.540 120.229 115.700 -0.018 0.000 2.547 192 S HA 0.446 4.916 4.470 0.000 0.000 0.281 192 S C -0.831 173.739 174.600 -0.050 0.000 1.118 192 S CA -0.877 57.303 58.200 -0.032 0.000 0.947 192 S CB 2.117 65.301 63.200 -0.027 0.000 1.053 192 S HN 0.649 nan 8.310 nan 0.000 0.482 193 Q N 1.131 120.898 119.800 -0.056 0.000 2.421 193 Q HA 0.460 4.800 4.340 0.000 0.000 0.255 193 Q C -1.254 174.706 176.000 -0.066 0.000 1.013 193 Q CA -0.262 55.498 55.803 -0.072 0.000 0.895 193 Q CB 0.677 29.378 28.738 -0.062 0.000 1.271 193 Q HN 0.670 nan 8.270 nan 0.000 0.460 194 V N 4.126 123.987 119.914 -0.087 0.000 2.444 194 V HA 0.319 4.439 4.120 0.000 0.000 0.294 194 V C -0.905 175.150 176.094 -0.064 0.000 1.022 194 V CA -0.676 61.583 62.300 -0.069 0.000 0.850 194 V CB 1.752 33.526 31.823 -0.081 0.000 0.992 194 V HN 0.716 nan 8.190 nan 0.000 0.426 195 K N 5.726 126.108 120.400 -0.031 0.000 2.414 195 K HA 0.455 4.775 4.320 0.000 0.000 0.251 195 K C -2.721 173.886 176.600 0.012 0.000 1.037 195 K CA -1.612 54.666 56.287 -0.016 0.000 0.980 195 K CB 1.585 34.079 32.500 -0.010 0.000 1.280 195 K HN 0.394 nan 8.250 nan 0.000 0.451 196 P HA -0.022 nan 4.420 nan 0.000 0.269 196 P C 0.236 177.571 177.300 0.058 0.000 1.209 196 P CA -0.098 63.041 63.100 0.066 0.000 0.776 196 P CB 0.615 32.379 31.700 0.105 0.000 0.876 197 T N -0.366 114.226 114.554 0.063 0.000 3.243 197 T HA 0.422 4.772 4.350 0.000 0.000 0.264 197 T C 0.202 174.941 174.700 0.067 0.000 1.000 197 T CA -0.210 61.922 62.100 0.052 0.000 0.901 197 T CB -0.650 68.241 68.868 0.039 0.000 1.083 197 T HN 0.127 nan 8.240 nan 0.000 0.559 198 L N 0.138 121.416 121.223 0.092 0.000 2.350 198 L HA 0.617 4.957 4.340 0.000 0.000 0.260 198 L C -0.408 176.524 176.870 0.103 0.000 1.015 198 L CA -1.063 53.846 54.840 0.116 0.000 0.821 198 L CB 2.770 44.944 42.059 0.192 0.000 1.370 198 L HN 0.105 nan 8.230 nan 0.000 0.416 199 E N 1.104 121.361 120.200 0.095 0.000 2.114 199 E HA 0.482 4.832 4.350 0.000 0.000 0.266 199 E C -1.316 175.303 176.600 0.032 0.000 0.896 199 E CA -0.440 55.994 56.400 0.057 0.000 0.750 199 E CB 1.425 31.150 29.700 0.043 0.000 1.121 199 E HN 0.644 nan 8.360 nan 0.000 0.413 200 C N 0.774 120.052 119.300 -0.036 0.000 3.291 200 C HA 0.555 5.015 4.460 0.000 0.000 0.316 200 C C -0.870 174.034 174.990 -0.143 0.000 1.391 200 C CA -1.173 57.736 59.018 -0.182 0.000 1.394 200 C CB 1.391 28.803 27.740 -0.546 0.000 1.744 200 C HN 0.521 nan 8.230 nan 0.000 0.461 201 D N 0.963 121.247 120.400 -0.194 0.000 2.198 201 D HA 0.442 5.082 4.640 0.000 0.000 0.245 201 D C -1.198 175.062 176.300 -0.067 0.000 1.079 201 D CA 0.256 54.186 54.000 -0.117 0.000 0.854 201 D CB 1.674 42.386 40.800 -0.147 0.000 1.148 201 D HN 0.557 nan 8.370 nan 0.000 0.456 202 F N 3.200 123.066 119.950 -0.140 0.000 2.427 202 F HA 0.439 4.966 4.527 0.000 0.000 0.346 202 F C -1.400 174.358 175.800 -0.070 0.000 1.120 202 F CA -0.833 57.119 58.000 -0.080 0.000 1.033 202 F CB 0.574 39.631 39.000 0.096 0.000 1.126 202 F HN 0.158 nan 8.300 nan 0.000 0.462 203 L N 6.551 127.488 121.223 -0.476 0.000 2.362 203 L HA 0.695 5.035 4.340 0.000 0.000 0.271 203 L C -1.121 175.554 176.870 -0.325 0.000 1.002 203 L CA -1.286 53.321 54.840 -0.387 0.000 0.818 203 L CB 2.112 44.042 42.059 -0.216 0.000 1.298 203 L HN 0.293 nan 8.230 nan 0.000 0.420 204 V N 1.206 121.025 119.914 -0.158 0.000 2.378 204 V HA 0.588 4.708 4.120 0.000 0.000 0.288 204 V C 0.366 176.499 176.094 0.064 0.000 1.016 204 V CA -0.482 61.792 62.300 -0.044 0.000 0.840 204 V CB 1.557 33.346 31.823 -0.056 0.000 0.994 204 V HN 0.875 nan 8.190 nan 0.000 0.431 205 G N 3.546 112.267 108.800 -0.131 0.000 2.370 205 G HA2 0.443 4.404 3.960 0.000 0.000 0.317 205 G HA3 0.443 4.404 3.960 0.000 0.000 0.317 205 G C -1.390 173.389 174.900 -0.202 0.000 1.162 205 G CA -0.461 44.354 45.100 -0.475 0.000 0.922 205 G HN 0.700 nan 8.290 nan 0.000 0.454 206 W N 4.016 125.158 121.300 -0.262 0.000 2.335 206 W HA 0.430 5.090 4.660 0.000 0.000 0.307 206 W C 1.336 177.765 176.519 -0.150 0.000 1.117 206 W CA -0.877 56.371 57.345 -0.161 0.000 1.228 206 W CB 1.345 30.739 29.460 -0.110 0.000 1.240 206 W HN 0.561 nan 8.180 nan 0.000 0.468 207 T N 1.384 115.685 114.554 -0.421 0.000 3.118 207 T HA -0.013 4.337 4.350 0.000 0.000 0.260 207 T C 0.955 175.178 174.700 -0.794 0.000 1.139 207 T CA 0.792 62.592 62.100 -0.500 0.000 1.085 207 T CB -0.306 68.389 68.868 -0.289 0.000 0.934 207 T HN 0.661 nan 8.240 nan 0.000 0.518 208 K N 0.066 119.459 120.400 -1.679 0.000 3.407 208 K HA -0.189 4.131 4.320 0.000 0.000 0.312 208 K C 0.010 176.272 176.600 -0.564 0.000 1.302 208 K CA 1.102 56.396 56.287 -1.654 0.000 0.931 208 K CB -1.564 30.235 32.500 -1.169 0.000 1.257 208 K HN 0.731 nan 8.250 nan 0.000 0.454 209 E N 0.903 120.898 120.200 -0.342 0.000 2.202 209 E HA 0.341 4.691 4.350 0.000 0.000 0.272 209 E C -0.323 176.285 176.600 0.013 0.000 0.951 209 E CA -0.801 55.525 56.400 -0.123 0.000 0.813 209 E CB 1.450 31.080 29.700 -0.116 0.000 1.151 209 E HN 0.050 nan 8.360 nan 0.000 0.398 210 V N 2.587 122.517 119.914 0.027 0.000 2.740 210 V HA 0.204 4.324 4.120 0.000 0.000 0.303 210 V C 0.657 176.779 176.094 0.046 0.000 1.054 210 V CA 0.000 62.335 62.300 0.058 0.000 1.106 210 V CB 0.822 32.668 31.823 0.038 0.000 0.957 210 V HN 0.803 nan 8.190 nan 0.000 0.486 211 A N 4.310 127.166 122.820 0.060 0.000 2.287 211 A HA 0.554 4.874 4.320 0.000 0.000 0.273 211 A C 0.154 177.760 177.584 0.038 0.000 1.091 211 A CA -0.433 51.632 52.037 0.047 0.000 0.817 211 A CB 0.435 19.467 19.000 0.053 0.000 1.069 211 A HN 0.679 nan 8.150 nan 0.000 0.492 212 V N 1.777 121.713 119.914 0.038 0.000 2.814 212 V HA 0.127 4.247 4.120 0.000 0.000 0.307 212 V C 1.375 177.498 176.094 0.047 0.000 1.089 212 V CA 0.855 63.181 62.300 0.044 0.000 1.212 212 V CB 0.570 32.426 31.823 0.055 0.000 0.912 212 V HN 1.238 nan 8.190 nan 0.000 0.497 213 S N 3.847 119.577 115.700 0.051 0.000 2.546 213 S HA 0.150 4.620 4.470 0.000 0.000 0.265 213 S C 1.608 176.244 174.600 0.059 0.000 1.190 213 S CA 0.176 58.406 58.200 0.051 0.000 1.014 213 S CB 0.713 63.944 63.200 0.052 0.000 1.087 213 S HN 1.014 nan 8.310 nan 0.000 0.525 214 S N 0.051 115.786 115.700 0.059 0.000 2.357 214 S HA -0.099 4.372 4.470 0.000 0.000 0.221 214 S C 1.250 175.882 174.600 0.054 0.000 1.031 214 S CA 0.665 58.894 58.200 0.049 0.000 0.982 214 S CB -1.338 61.886 63.200 0.040 0.000 0.853 214 S HN 0.846 nan 8.310 nan 0.000 0.458 218 Q N 0.460 120.229 119.800 -0.052 0.000 2.077 218 Q HA -0.315 4.025 4.340 0.000 0.000 0.206 218 Q C 2.000 177.924 176.000 -0.127 0.000 0.989 218 Q CA 2.747 58.498 55.803 -0.087 0.000 0.853 218 Q CB -0.223 28.436 28.738 -0.133 0.000 0.907 218 Q HN 0.627 nan 8.270 nan 0.000 0.418 219 Q N 0.445 120.129 119.800 -0.194 0.000 2.133 219 Q HA -0.182 4.158 4.340 0.000 0.000 0.208 219 Q C 1.747 177.657 176.000 -0.150 0.000 0.991 219 Q CA 1.699 57.395 55.803 -0.177 0.000 0.867 219 Q CB -0.240 28.399 28.738 -0.166 0.000 0.911 219 Q HN 0.473 nan 8.270 nan 0.000 0.417 220 I N 0.548 121.018 120.570 -0.166 0.000 2.113 220 I HA -0.335 3.835 4.170 0.000 0.000 0.238 220 I C 2.262 178.204 176.117 -0.292 0.000 1.070 220 I CA 1.872 63.005 61.300 -0.278 0.000 1.332 220 I CB -0.638 37.104 38.000 -0.431 0.000 1.044 220 I HN 0.309 nan 8.210 nan 0.000 0.402 221 K N 1.111 121.408 120.400 -0.172 0.000 2.152 221 K HA -0.238 4.082 4.320 0.000 0.000 0.206 221 K C 1.871 178.417 176.600 -0.091 0.000 1.048 221 K CA 1.452 57.693 56.287 -0.076 0.000 0.933 221 K CB -0.499 32.041 32.500 0.065 0.000 0.721 221 K HN 0.419 nan 8.250 nan 0.000 0.447 222 Q N 0.518 120.260 119.800 -0.097 0.000 2.297 222 Q HA -0.050 4.290 4.340 0.000 0.000 0.208 222 Q C 1.352 177.293 176.000 -0.098 0.000 0.981 222 Q CA 0.993 56.746 55.803 -0.083 0.000 0.876 222 Q CB -0.092 28.595 28.738 -0.085 0.000 0.921 222 Q HN 0.450 nan 8.270 nan 0.000 0.446 223 N N 0.199 118.809 118.700 -0.150 0.000 2.463 223 N HA 0.042 4.782 4.740 0.000 0.000 0.181 223 N C 0.203 175.594 175.510 -0.198 0.000 1.078 223 N CA 0.318 53.265 53.050 -0.171 0.000 0.902 223 N CB 0.300 38.655 38.487 -0.220 0.000 0.970 223 N HN 0.239 nan 8.380 nan 0.000 0.451 224 I N 2.830 123.283 120.570 -0.195 0.000 2.683 224 I HA -0.091 4.079 4.170 0.000 0.000 0.286 224 I C 0.540 176.652 176.117 -0.007 0.000 1.175 224 I CA 0.250 61.466 61.300 -0.141 0.000 1.429 224 I CB 0.160 38.162 38.000 0.003 0.000 1.371 224 I HN 0.168 nan 8.210 nan 0.000 0.569 225 N N 5.026 123.768 118.700 0.070 0.000 2.647 225 N HA 0.150 4.890 4.740 0.000 0.000 0.266 225 N C 0.074 175.670 175.510 0.143 0.000 1.373 225 N CA -0.721 52.378 53.050 0.082 0.000 0.807 225 N CB 1.232 39.745 38.487 0.043 0.000 1.513 225 N HN 0.341 nan 8.380 nan 0.000 0.505 226 Q N 0.504 120.361 119.800 0.095 0.000 2.133 226 Q HA -0.115 4.225 4.340 0.000 0.000 0.208 226 Q C 1.096 177.152 176.000 0.093 0.000 0.991 226 Q CA 1.774 57.628 55.803 0.085 0.000 0.867 226 Q CB -0.527 28.243 28.738 0.053 0.000 0.911 226 Q HN 0.589 nan 8.270 nan 0.000 0.417 227 N N -0.182 118.578 118.700 0.101 0.000 2.120 227 N HA -0.147 4.593 4.740 0.000 0.000 0.188 227 N C 1.635 177.225 175.510 0.133 0.000 1.024 227 N CA 0.831 53.939 53.050 0.096 0.000 0.852 227 N CB -0.524 38.016 38.487 0.089 0.000 1.003 227 N HN 0.206 nan 8.380 nan 0.000 0.424 228 F N 2.318 122.283 119.950 0.024 0.000 2.046 228 F HA -0.115 4.412 4.527 0.000 0.000 0.297 228 F C 2.222 178.048 175.800 0.043 0.000 1.123 228 F CA 1.220 59.240 58.000 0.033 0.000 1.199 228 F CB -0.643 38.374 39.000 0.029 0.000 0.972 228 F HN -0.095 nan 8.300 nan 0.000 0.474 229 L N -0.444 120.793 121.223 0.022 0.000 2.013 229 L HA -0.288 4.052 4.340 0.000 0.000 0.212 229 L C 2.354 179.165 176.870 -0.099 0.000 1.073 229 L CA 2.017 56.805 54.840 -0.087 0.000 0.753 229 L CB -1.488 40.601 42.059 0.050 0.000 0.890 229 L HN 0.205 nan 8.230 nan 0.000 0.432 230 T N -0.893 113.642 114.554 -0.032 0.000 2.674 230 T HA -0.165 4.185 4.350 0.000 0.000 0.265 230 T C 2.147 176.820 174.700 -0.045 0.000 1.039 230 T CA 1.765 63.850 62.100 -0.025 0.000 1.150 230 T CB -0.198 68.673 68.868 0.004 0.000 0.864 230 T HN 0.278 nan 8.240 nan 0.000 0.427 231 S N 1.133 116.804 115.700 -0.049 0.000 2.368 231 S HA -0.097 4.373 4.470 0.000 0.000 0.224 231 S C 2.377 176.920 174.600 -0.095 0.000 1.029 231 S CA 1.107 59.279 58.200 -0.046 0.000 0.988 231 S CB -0.513 62.681 63.200 -0.010 0.000 0.838 231 S HN 0.488 nan 8.310 nan 0.000 0.462 232 S N 1.457 117.026 115.700 -0.218 0.000 2.353 232 S HA -0.174 4.296 4.470 0.000 0.000 0.222 232 S C 1.929 176.454 174.600 -0.126 0.000 1.035 232 S CA 1.652 59.694 58.200 -0.264 0.000 1.025 232 S CB -0.321 62.534 63.200 -0.576 0.000 0.902 232 S HN 0.502 nan 8.310 nan 0.000 0.440 233 K N 0.427 120.762 120.400 -0.108 0.000 2.103 233 K HA -0.120 4.200 4.320 0.000 0.000 0.207 233 K C 2.087 178.671 176.600 -0.026 0.000 1.048 233 K CA 1.710 57.966 56.287 -0.051 0.000 0.930 233 K CB -0.171 32.303 32.500 -0.042 0.000 0.716 233 K HN 0.510 nan 8.250 nan 0.000 0.444 234 E N -0.558 119.626 120.200 -0.027 0.000 2.072 234 E HA -0.124 4.226 4.350 0.000 0.000 0.191 234 E C 1.915 178.515 176.600 0.000 0.000 0.985 234 E CA 1.601 57.995 56.400 -0.010 0.000 0.801 234 E CB 0.008 29.703 29.700 -0.008 0.000 0.750 234 E HN 0.350 nan 8.360 nan 0.000 0.452 235 T N 1.010 115.562 114.554 -0.003 0.000 2.746 235 T HA -0.130 4.220 4.350 0.000 0.000 0.267 235 T C 2.150 176.870 174.700 0.034 0.000 1.039 235 T CA 1.090 63.201 62.100 0.017 0.000 1.142 235 T CB -0.250 68.630 68.868 0.019 0.000 0.866 235 T HN -0.024 nan 8.240 nan 0.000 0.444 236 V N 1.373 121.305 119.914 0.030 0.000 2.343 236 V HA -0.158 3.962 4.120 0.000 0.000 0.247 236 V C 2.694 178.812 176.094 0.041 0.000 1.051 236 V CA 1.302 63.632 62.300 0.049 0.000 1.036 236 V CB -0.792 31.057 31.823 0.043 0.000 0.654 236 V HN 0.323 nan 8.190 nan 0.000 0.451 237 V N -0.040 119.888 119.914 0.023 0.000 2.343 237 V HA -0.251 3.869 4.120 0.000 0.000 0.247 237 V C 2.539 178.648 176.094 0.025 0.000 1.051 237 V CA 2.399 64.710 62.300 0.019 0.000 1.036 237 V CB -0.763 31.065 31.823 0.009 0.000 0.654 237 V HN 0.569 nan 8.190 nan 0.000 0.451 238 S N 0.063 115.779 115.700 0.026 0.000 2.368 238 S HA -0.150 4.320 4.470 0.000 0.000 0.224 238 S C 1.884 176.510 174.600 0.042 0.000 1.029 238 S CA 1.539 59.756 58.200 0.028 0.000 0.988 238 S CB -0.424 62.790 63.200 0.024 0.000 0.838 238 S HN 0.434 nan 8.310 nan 0.000 0.462 239 L N 2.160 123.418 121.223 0.059 0.000 2.046 239 L HA -0.038 4.302 4.340 0.000 0.000 0.208 239 L C 2.170 179.094 176.870 0.091 0.000 1.077 239 L CA 1.577 56.469 54.840 0.086 0.000 0.747 239 L CB -0.819 41.310 42.059 0.117 0.000 0.896 239 L HN 0.132 nan 8.230 nan 0.000 0.432 240 V N -0.207 119.751 119.914 0.073 0.000 2.295 240 V HA -0.288 3.832 4.120 0.000 0.000 0.246 240 V C 2.512 178.634 176.094 0.047 0.000 1.049 240 V CA 2.034 64.369 62.300 0.058 0.000 1.024 240 V CB -0.673 31.171 31.823 0.035 0.000 0.648 240 V HN 0.500 nan 8.190 nan 0.000 0.447 241 E N 0.409 120.631 120.200 0.037 0.000 2.038 241 E HA -0.231 4.119 4.350 0.000 0.000 0.195 241 E C 2.358 178.978 176.600 0.033 0.000 1.000 241 E CA 1.407 57.823 56.400 0.028 0.000 0.803 241 E CB -0.418 29.294 29.700 0.020 0.000 0.750 241 E HN 0.580 nan 8.360 nan 0.000 0.448 242 A N 1.091 123.935 122.820 0.039 0.000 1.948 242 A HA -0.197 4.123 4.320 0.000 0.000 0.220 242 A C 2.189 179.808 177.584 0.060 0.000 1.177 242 A CA 1.251 53.311 52.037 0.038 0.000 0.636 242 A CB -0.636 18.387 19.000 0.037 0.000 0.815 242 A HN 0.137 nan 8.150 nan 0.000 0.449 243 L N -1.021 120.253 121.223 0.084 0.000 2.044 243 L HA -0.163 4.177 4.340 0.000 0.000 0.205 243 L C 2.610 179.525 176.870 0.076 0.000 1.075 243 L CA 1.604 56.508 54.840 0.108 0.000 0.747 243 L CB -0.528 41.612 42.059 0.135 0.000 0.903 243 L HN 0.457 nan 8.230 nan 0.000 0.435 244 E N -0.369 119.862 120.200 0.052 0.000 2.152 244 E HA -0.218 4.132 4.350 0.000 0.000 0.192 244 E C 2.054 178.672 176.600 0.032 0.000 0.983 244 E CA 0.818 57.239 56.400 0.035 0.000 0.818 244 E CB -0.001 29.712 29.700 0.022 0.000 0.758 244 E HN 0.550 nan 8.360 nan 0.000 0.467 245 Q N -0.455 119.364 119.800 0.030 0.000 2.424 245 Q HA 0.063 4.403 4.340 0.000 0.000 0.204 245 Q C 0.827 176.842 176.000 0.025 0.000 0.933 245 Q CA 0.401 56.217 55.803 0.022 0.000 0.929 245 Q CB 0.715 29.462 28.738 0.015 0.000 1.037 245 Q HN 0.362 nan 8.270 nan 0.000 0.511 246 G N 2.147 110.971 108.800 0.039 0.000 2.246 246 G HA2 -0.300 3.661 3.960 0.000 0.000 0.273 246 G HA3 -0.300 3.661 3.960 0.000 0.000 0.273 246 G C -0.474 174.436 174.900 0.015 0.000 1.055 246 G CA 0.143 45.271 45.100 0.047 0.000 0.851 246 G HN 0.209 nan 8.290 nan 0.000 0.500 247 K N 0.938 121.333 120.400 -0.009 0.000 2.231 247 K HA 0.396 4.716 4.320 0.000 0.000 0.275 247 K C 1.768 178.287 176.600 -0.135 0.000 1.105 247 K CA 0.269 56.522 56.287 -0.057 0.000 0.931 247 K CB 0.963 33.436 32.500 -0.044 0.000 1.296 247 K HN 0.385 nan 8.250 nan 0.000 0.446 248 S N 2.564 118.116 115.700 -0.247 0.000 2.387 248 S HA -0.238 4.233 4.470 0.000 0.000 0.230 248 S C 1.368 175.621 174.600 -0.578 0.000 1.035 248 S CA 1.228 59.030 58.200 -0.663 0.000 1.014 248 S CB -0.111 62.514 63.200 -0.958 0.000 0.836 248 S HN 0.611 nan 8.310 nan 0.000 0.466 249 E N 0.789 120.793 120.200 -0.327 0.000 2.204 249 E HA -0.094 4.256 4.350 0.000 0.000 0.194 249 E C 1.983 178.497 176.600 -0.144 0.000 0.989 249 E CA 1.053 57.323 56.400 -0.216 0.000 0.824 249 E CB -0.122 29.497 29.700 -0.135 0.000 0.756 249 E HN 0.470 nan 8.360 nan 0.000 0.477 250 K N 1.363 121.690 120.400 -0.122 0.000 2.116 250 K HA -0.014 4.306 4.320 0.000 0.000 0.203 250 K C 1.757 178.335 176.600 -0.035 0.000 1.052 250 K CA 0.652 56.903 56.287 -0.060 0.000 0.952 250 K CB -0.092 32.385 32.500 -0.037 0.000 0.729 250 K HN 0.034 nan 8.250 nan 0.000 0.446 251 I N 0.325 120.866 120.570 -0.048 0.000 2.252 251 I HA -0.220 3.950 4.170 0.000 0.000 0.245 251 I C 1.998 178.138 176.117 0.038 0.000 1.102 251 I CA 1.026 62.346 61.300 0.033 0.000 1.385 251 I CB -0.193 37.882 38.000 0.125 0.000 1.064 251 I HN 0.065 nan 8.210 nan 0.000 0.414 252 I N 0.639 121.195 120.570 -0.024 0.000 2.226 252 I HA -0.282 3.888 4.170 0.000 0.000 0.245 252 I C 2.420 178.548 176.117 0.017 0.000 1.100 252 I CA 1.565 62.873 61.300 0.013 0.000 1.374 252 I CB -0.411 37.562 38.000 -0.045 0.000 1.057 252 I HN 0.282 nan 8.210 nan 0.000 0.413 253 E N 0.304 120.502 120.200 -0.003 0.000 2.028 253 E HA -0.234 4.116 4.350 0.000 0.000 0.191 253 E C 2.263 178.879 176.600 0.027 0.000 0.988 253 E CA 0.939 57.343 56.400 0.008 0.000 0.799 253 E CB -0.125 29.573 29.700 -0.004 0.000 0.755 253 E HN 0.409 nan 8.360 nan 0.000 0.447 254 Q N 0.561 120.380 119.800 0.032 0.000 2.061 254 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 254 Q C 2.504 178.543 176.000 0.065 0.000 0.984 254 Q CA 1.019 56.850 55.803 0.047 0.000 0.846 254 Q CB -0.659 28.110 28.738 0.051 0.000 0.902 254 Q HN 0.201 nan 8.270 nan 0.000 0.421 255 V N 1.361 121.317 119.914 0.070 0.000 2.332 255 V HA -0.263 3.857 4.120 0.000 0.000 0.248 255 V C 2.210 178.357 176.094 0.088 0.000 1.055 255 V CA 1.980 64.329 62.300 0.082 0.000 1.038 255 V CB -0.499 31.363 31.823 0.065 0.000 0.651 255 V HN 0.395 nan 8.190 nan 0.000 0.450 256 E N -0.366 119.876 120.200 0.070 0.000 2.077 256 E HA -0.172 4.178 4.350 0.000 0.000 0.193 256 E C 2.241 178.882 176.600 0.068 0.000 0.989 256 E CA 1.472 57.910 56.400 0.064 0.000 0.800 256 E CB -0.159 29.565 29.700 0.041 0.000 0.746 256 E HN 0.458 nan 8.360 nan 0.000 0.452 257 V N 1.381 121.332 119.914 0.062 0.000 2.255 257 V HA -0.332 3.788 4.120 0.000 0.000 0.247 257 V C 2.359 178.506 176.094 0.089 0.000 1.051 257 V CA 1.995 64.333 62.300 0.062 0.000 1.018 257 V CB -0.891 30.962 31.823 0.049 0.000 0.641 257 V HN 0.357 nan 8.190 nan 0.000 0.445 258 A N -0.483 122.396 122.820 0.099 0.000 1.892 258 A HA -0.306 4.014 4.320 0.000 0.000 0.218 258 A C 2.580 180.272 177.584 0.180 0.000 1.188 258 A CA 2.627 54.742 52.037 0.129 0.000 0.631 258 A CB -1.032 18.049 19.000 0.135 0.000 0.822 258 A HN 0.517 nan 8.150 nan 0.000 0.447 259 S N -0.744 115.065 115.700 0.182 0.000 2.370 259 S HA -0.220 4.250 4.470 0.000 0.000 0.226 259 S C 2.064 176.793 174.600 0.215 0.000 1.033 259 S CA 2.017 60.365 58.200 0.247 0.000 1.011 259 S CB -0.314 63.008 63.200 0.203 0.000 0.852 259 S HN 0.593 nan 8.310 nan 0.000 0.457 260 K N 0.335 120.812 120.400 0.128 0.000 2.148 260 K HA 0.097 4.417 4.320 0.000 0.000 0.204 260 K C 1.991 178.674 176.600 0.140 0.000 1.050 260 K CA 1.175 57.519 56.287 0.095 0.000 0.942 260 K CB -0.222 32.313 32.500 0.059 0.000 0.724 260 K HN 0.420 nan 8.250 nan 0.000 0.446 261 L N 0.685 122.015 121.223 0.179 0.000 2.191 261 L HA -0.166 4.174 4.340 0.000 0.000 0.212 261 L C 2.109 179.186 176.870 0.345 0.000 1.103 261 L CA 0.909 55.904 54.840 0.258 0.000 0.769 261 L CB -0.493 41.708 42.059 0.237 0.000 0.908 261 L HN 0.192 nan 8.230 nan 0.000 0.438 262 L N -0.414 120.995 121.223 0.310 0.000 2.095 262 L HA -0.106 4.234 4.340 0.000 0.000 0.204 262 L C 2.487 179.461 176.870 0.174 0.000 1.080 262 L CA 0.994 55.995 54.840 0.269 0.000 0.759 262 L CB -0.369 41.867 42.059 0.296 0.000 0.914 262 L HN 0.257 nan 8.230 nan 0.000 0.439 263 E N 0.271 120.603 120.200 0.220 0.000 2.153 263 E HA -0.166 4.184 4.350 0.000 0.000 0.194 263 E C 2.150 178.786 176.600 0.060 0.000 0.988 263 E CA 1.033 57.528 56.400 0.158 0.000 0.811 263 E CB -0.243 29.503 29.700 0.078 0.000 0.746 263 E HN 0.540 nan 8.360 nan 0.000 0.466 264 G N 0.925 109.759 108.800 0.057 0.000 2.484 264 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 264 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 264 G C 1.496 176.357 174.900 -0.065 0.000 1.130 264 G CA 0.130 45.239 45.100 0.015 0.000 0.784 264 G HN 0.095 nan 8.290 nan 0.000 0.543 265 L N -0.188 120.955 121.223 -0.134 0.000 2.131 265 L HA 0.337 4.677 4.340 0.000 0.000 0.206 265 L C 0.835 177.555 176.870 -0.250 0.000 1.087 265 L CA 1.361 56.004 54.840 -0.328 0.000 0.767 265 L CB 0.275 41.986 42.059 -0.580 0.000 0.917 265 L HN 0.168 nan 8.230 nan 0.000 0.441 266 S N -2.997 112.606 115.700 -0.162 0.000 2.583 266 S HA 0.159 4.629 4.470 0.000 0.000 0.294 266 S C 0.652 175.227 174.600 -0.041 0.000 1.121 266 S CA -0.029 58.099 58.200 -0.121 0.000 0.910 266 S CB 0.537 63.627 63.200 -0.183 0.000 1.102 266 S HN 0.328 nan 8.310 nan 0.000 0.451 267 T N 0.782 115.328 114.554 -0.013 0.000 3.051 267 T HA -0.025 4.325 4.350 0.000 0.000 0.269 267 T C 0.898 175.621 174.700 0.039 0.000 1.127 267 T CA 1.312 63.430 62.100 0.030 0.000 1.107 267 T CB -0.352 68.526 68.868 0.017 0.000 0.898 267 T HN 0.581 nan 8.240 nan 0.000 0.517 268 D N 1.162 121.563 120.400 0.002 0.000 2.224 268 D HA 0.113 4.753 4.640 0.000 0.000 0.205 268 D C 1.982 178.280 176.300 -0.003 0.000 0.965 268 D CA 0.472 54.473 54.000 0.002 0.000 0.852 268 D CB -0.110 40.683 40.800 -0.013 0.000 0.947 268 D HN 0.448 nan 8.370 nan 0.000 0.494 269 I N -0.139 120.417 120.570 -0.022 0.000 2.179 269 I HA -0.249 3.921 4.170 0.000 0.000 0.242 269 I C 0.528 176.557 176.117 -0.146 0.000 1.088 269 I CA 0.999 62.253 61.300 -0.077 0.000 1.357 269 I CB -0.129 37.814 38.000 -0.095 0.000 1.051 269 I HN -0.077 nan 8.210 nan 0.000 0.409 270 Y N 1.415 121.723 120.300 0.013 0.000 2.350 270 Y HA 0.181 4.731 4.550 0.000 0.000 0.340 270 Y C 0.847 176.747 175.900 -0.000 0.000 1.006 270 Y CA -0.725 57.382 58.100 0.012 0.000 1.166 270 Y CB 0.923 39.392 38.460 0.015 0.000 1.168 270 Y HN 0.020 nan 8.280 nan 0.000 0.502 271 T N 0.965 115.592 114.554 0.123 0.000 2.936 271 T HA 0.310 4.660 4.350 0.000 0.000 0.282 271 T C -2.032 172.709 174.700 0.067 0.000 1.003 271 T CA -2.305 59.833 62.100 0.063 0.000 1.005 271 T CB 1.618 70.493 68.868 0.011 0.000 1.097 271 T HN 0.217 nan 8.240 nan 0.000 0.532 272 P HA -0.094 nan 4.420 nan 0.000 0.215 272 P C 1.577 178.882 177.300 0.007 0.000 1.163 272 P CA 0.690 63.800 63.100 0.015 0.000 0.894 272 P CB -0.040 31.658 31.700 -0.004 0.000 0.791 273 L N -1.623 119.588 121.223 -0.020 0.000 2.046 273 L HA -0.137 4.203 4.340 0.000 0.000 0.208 273 L C 2.421 179.271 176.870 -0.033 0.000 1.077 273 L CA 1.591 56.399 54.840 -0.053 0.000 0.747 273 L CB -1.153 40.841 42.059 -0.108 0.000 0.896 273 L HN -0.079 nan 8.230 nan 0.000 0.432 274 L N -1.316 119.917 121.223 0.015 0.000 2.017 274 L HA -0.252 4.088 4.340 0.000 0.000 0.208 274 L C 2.760 179.752 176.870 0.203 0.000 1.073 274 L CA 1.271 56.168 54.840 0.094 0.000 0.745 274 L CB -0.479 41.650 42.059 0.117 0.000 0.894 274 L HN 0.226 nan 8.230 nan 0.000 0.432 275 R N -0.349 120.264 120.500 0.188 0.000 2.083 275 R HA -0.227 4.114 4.340 0.000 0.000 0.237 275 R C 2.325 178.658 176.300 0.055 0.000 1.137 275 R CA 1.690 57.836 56.100 0.077 0.000 0.951 275 R CB -0.359 29.952 30.300 0.018 0.000 0.851 275 R HN 0.464 nan 8.270 nan 0.000 0.434 276 Q N 0.504 120.330 119.800 0.044 0.000 2.096 276 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 276 Q C 2.265 178.312 176.000 0.079 0.000 0.982 276 Q CA 1.319 57.148 55.803 0.043 0.000 0.850 276 Q CB -0.150 28.596 28.738 0.014 0.000 0.901 276 Q HN 0.356 nan 8.270 nan 0.000 0.422 277 L N 0.758 122.001 121.223 0.033 0.000 2.083 277 L HA -0.237 4.103 4.340 0.000 0.000 0.209 277 L C 2.403 179.442 176.870 0.281 0.000 1.083 277 L CA 1.492 56.346 54.840 0.023 0.000 0.752 277 L CB -0.154 41.775 42.059 -0.216 0.000 0.899 277 L HN 0.109 nan 8.230 nan 0.000 0.433 278 K N -0.125 120.393 120.400 0.197 0.000 2.031 278 K HA -0.178 4.142 4.320 0.000 0.000 0.205 278 K C 1.848 178.528 176.600 0.135 0.000 1.049 278 K CA 1.532 57.930 56.287 0.186 0.000 0.939 278 K CB -0.093 32.477 32.500 0.118 0.000 0.717 278 K HN 0.423 nan 8.250 nan 0.000 0.438 279 E N 0.356 120.610 120.200 0.091 0.000 2.118 279 E HA -0.198 4.152 4.350 0.000 0.000 0.195 279 E C 1.802 178.452 176.600 0.085 0.000 0.992 279 E CA 1.077 57.515 56.400 0.063 0.000 0.804 279 E CB -0.186 29.540 29.700 0.042 0.000 0.741 279 E HN 0.424 nan 8.360 nan 0.000 0.458 280 A N 0.825 123.730 122.820 0.143 0.000 2.234 280 A HA -0.151 4.169 4.320 0.000 0.000 0.216 280 A C 2.147 179.765 177.584 0.057 0.000 1.167 280 A CA 1.269 53.384 52.037 0.129 0.000 0.698 280 A CB -0.374 18.779 19.000 0.255 0.000 0.779 280 A HN 0.147 nan 8.150 nan 0.000 0.475 281 S N -0.842 114.902 115.700 0.073 0.000 2.496 281 S HA 0.016 4.486 4.470 0.000 0.000 0.224 281 S C 0.893 175.504 174.600 0.019 0.000 0.996 281 S CA -0.118 58.100 58.200 0.031 0.000 0.927 281 S CB -0.305 62.935 63.200 0.067 0.000 0.774 281 S HN 0.722 nan 8.310 nan 0.000 0.524 282 Q N 1.648 121.463 119.800 0.025 0.000 2.304 282 Q HA -0.035 4.305 4.340 0.000 0.000 0.315 282 Q C -0.128 175.875 176.000 0.006 0.000 1.075 282 Q CA 0.783 56.595 55.803 0.015 0.000 0.988 282 Q CB 0.153 28.900 28.738 0.015 0.000 1.146 282 Q HN 0.348 nan 8.270 nan 0.000 0.383 283 D N 0.639 121.042 120.400 0.005 0.000 3.012 283 D HA -0.212 4.428 4.640 0.000 0.000 0.222 283 D C -0.659 175.640 176.300 -0.002 0.000 1.167 283 D CA 0.956 54.956 54.000 0.001 0.000 0.854 283 D CB -1.007 39.792 40.800 -0.001 0.000 1.107 283 D HN 0.397 nan 8.370 nan 0.000 0.421 284 L N 0.169 121.393 121.223 0.001 0.000 2.333 284 L HA 0.302 4.643 4.340 0.000 0.000 0.269 284 L C 1.150 178.034 176.870 0.023 0.000 1.010 284 L CA -0.641 54.198 54.840 -0.002 0.000 0.818 284 L CB 1.737 43.781 42.059 -0.025 0.000 1.306 284 L HN -0.215 nan 8.230 nan 0.000 0.430 285 Q N 1.893 121.717 119.800 0.039 0.000 3.179 285 Q HA 0.396 4.736 4.340 0.000 0.000 0.328 285 Q C -0.709 175.408 176.000 0.195 0.000 1.336 285 Q CA -0.198 55.659 55.803 0.089 0.000 0.939 285 Q CB 0.294 29.085 28.738 0.088 0.000 1.658 285 Q HN 0.658 nan 8.270 nan 0.000 0.486 286 A N 0.072 122.979 122.820 0.145 0.000 2.588 286 A HA 0.778 5.098 4.320 0.000 0.000 0.290 286 A C -1.706 175.951 177.584 0.122 0.000 1.136 286 A CA -0.558 51.568 52.037 0.149 0.000 0.681 286 A CB 2.112 21.105 19.000 -0.010 0.000 1.282 286 A HN 0.206 nan 8.150 nan 0.000 0.421 287 V N -0.642 119.334 119.914 0.104 0.000 2.851 287 V HA 0.803 4.923 4.120 0.000 0.000 0.307 287 V C -0.521 175.621 176.094 0.080 0.000 1.129 287 V CA 0.354 62.710 62.300 0.094 0.000 0.932 287 V CB 1.572 33.465 31.823 0.116 0.000 1.024 287 V HN 2.252 nan 8.190 nan 0.000 0.426 288 A N 5.692 128.583 122.820 0.118 0.000 2.430 288 A HA 1.038 5.358 4.320 0.000 0.000 0.300 288 A C -0.770 176.928 177.584 0.190 0.000 1.124 288 A CA -0.511 51.637 52.037 0.184 0.000 0.766 288 A CB 2.138 21.319 19.000 0.303 0.000 1.328 288 A HN 1.166 nan 8.150 nan 0.000 0.424 289 K N -0.089 120.443 120.400 0.221 0.000 2.685 289 K HA 0.434 4.754 4.320 0.000 0.000 0.290 289 K C -0.858 175.872 176.600 0.216 0.000 1.018 289 K CA -0.264 56.181 56.287 0.263 0.000 0.860 289 K CB 1.359 33.984 32.500 0.207 0.000 1.498 289 K HN 0.940 nan 8.250 nan 0.000 0.390 290 S N 0.553 116.351 115.700 0.164 0.000 2.585 290 S HA 0.320 4.790 4.470 0.000 0.000 0.273 290 S C -0.726 173.900 174.600 0.044 0.000 1.339 290 S CA -0.031 58.133 58.200 -0.060 0.000 1.028 290 S CB 0.782 63.662 63.200 -0.533 0.000 0.906 290 S HN 0.542 nan 8.310 nan 0.000 0.528 291 S N 2.220 117.956 115.700 0.059 0.000 2.672 291 S HA 0.702 5.173 4.470 0.000 0.000 0.291 291 S C -0.069 174.585 174.600 0.091 0.000 1.145 291 S CA 0.469 58.756 58.200 0.145 0.000 1.013 291 S CB 0.158 63.501 63.200 0.238 0.000 1.017 291 S HN 1.875 nan 8.310 nan 0.000 0.487 292 G N 3.010 111.826 108.800 0.028 0.000 2.447 292 G HA2 0.220 4.180 3.960 0.000 0.000 0.220 292 G HA3 0.220 4.180 3.960 0.000 0.000 0.220 292 G C 0.746 175.561 174.900 -0.142 0.000 1.261 292 G CA -0.211 44.828 45.100 -0.101 0.000 1.000 292 G HN 1.630 nan 8.290 nan 0.000 0.515 293 A N -0.551 122.182 122.820 -0.146 0.000 2.076 293 A HA 0.481 4.801 4.320 0.000 0.000 0.220 293 A C 2.665 180.319 177.584 0.117 0.000 1.160 293 A CA 2.703 54.703 52.037 -0.062 0.000 0.653 293 A CB -1.035 17.944 19.000 -0.035 0.000 0.801 293 A HN 2.959 nan 8.150 nan 0.000 0.455 294 G N -3.162 105.655 108.800 0.029 0.000 2.681 294 G HA2 0.315 4.275 3.960 0.000 0.000 0.220 294 G HA3 0.315 4.275 3.960 0.000 0.000 0.220 294 G C 1.164 176.060 174.900 -0.007 0.000 1.353 294 G CA 0.633 45.722 45.100 -0.017 0.000 0.872 294 G HN 2.103 nan 8.290 nan 0.000 0.557 295 G N -1.979 106.799 108.800 -0.037 0.000 2.184 295 G HA2 0.422 4.382 3.960 0.000 0.000 0.264 295 G HA3 0.422 4.382 3.960 0.000 0.000 0.264 295 G C 1.589 176.483 174.900 -0.009 0.000 0.975 295 G CA 1.134 46.227 45.100 -0.012 0.000 0.642 295 G HN 3.060 nan 8.290 nan 0.000 0.536 296 G N -1.903 106.890 108.800 -0.011 0.000 2.452 296 G HA2 0.529 4.489 3.960 0.000 0.000 0.224 296 G HA3 0.529 4.489 3.960 0.000 0.000 0.224 296 G C -0.142 174.785 174.900 0.045 0.000 1.208 296 G CA 0.763 45.863 45.100 0.000 0.000 0.946 296 G HN 1.050 nan 8.290 nan 0.000 0.481 297 D N -1.284 119.192 120.400 0.126 0.000 3.685 297 D HA -0.207 4.433 4.640 0.000 0.000 0.152 297 D C 0.612 177.087 176.300 0.291 0.000 0.966 297 D CA 1.642 55.819 54.000 0.295 0.000 1.085 297 D CB -1.316 39.613 40.800 0.215 0.000 0.521 297 D HN 0.797 nan 8.370 nan 0.000 0.543 298 C N 0.647 120.088 119.300 0.235 0.000 2.335 298 C HA 0.751 5.211 4.460 0.000 0.000 0.363 298 C C 0.990 176.016 174.990 0.061 0.000 1.198 298 C CA 0.238 59.349 59.018 0.155 0.000 2.279 298 C CB 1.032 28.863 27.740 0.152 0.000 2.334 298 C HN 0.635 nan 8.230 nan 0.000 0.559 299 G N 0.221 109.022 108.800 0.002 0.000 2.563 299 G HA2 0.793 4.753 3.960 0.000 0.000 0.302 299 G HA3 0.793 4.753 3.960 0.000 0.000 0.302 299 G C -1.105 173.845 174.900 0.083 0.000 1.301 299 G CA -0.544 44.565 45.100 0.015 0.000 0.965 299 G HN 0.904 nan 8.290 nan 0.000 0.480 300 I N -1.619 119.056 120.570 0.176 0.000 2.957 300 I HA 0.961 5.131 4.170 0.000 0.000 0.310 300 I C -0.214 176.048 176.117 0.242 0.000 1.063 300 I CA -1.454 59.981 61.300 0.226 0.000 1.033 300 I CB 2.521 40.705 38.000 0.307 0.000 1.230 300 I HN 0.759 nan 8.210 nan 0.000 0.447 301 A N 4.460 127.394 122.820 0.189 0.000 2.574 301 A HA 0.807 5.127 4.320 0.000 0.000 0.297 301 A C -1.473 176.108 177.584 -0.005 0.000 1.062 301 A CA -0.568 51.520 52.037 0.085 0.000 0.686 301 A CB 1.747 20.773 19.000 0.044 0.000 1.285 301 A HN 0.729 nan 8.150 nan 0.000 0.403 302 L N 1.640 122.805 121.223 -0.098 0.000 2.349 302 L HA 0.628 4.968 4.340 0.000 0.000 0.278 302 L C 0.148 176.798 176.870 -0.365 0.000 0.996 302 L CA -0.521 54.164 54.840 -0.258 0.000 0.825 302 L CB 2.005 43.879 42.059 -0.308 0.000 1.243 302 L HN 0.667 nan 8.230 nan 0.000 0.412 303 S N 2.178 117.609 115.700 -0.449 0.000 2.454 303 S HA 0.581 5.051 4.470 0.000 0.000 0.306 303 S C -0.279 174.027 174.600 -0.490 0.000 1.100 303 S CA -0.428 57.572 58.200 -0.334 0.000 1.087 303 S CB 0.591 63.653 63.200 -0.230 0.000 1.019 303 S HN 0.409 nan 8.310 nan 0.000 0.480 304 F N 3.107 123.035 119.950 -0.036 0.000 2.837 304 F HA 0.351 4.878 4.527 0.000 0.000 0.298 304 F C 0.138 175.924 175.800 -0.023 0.000 1.161 304 F CA -0.586 57.400 58.000 -0.022 0.000 1.353 304 F CB 0.072 39.062 39.000 -0.016 0.000 0.951 304 F HN 0.681 nan 8.300 nan 0.000 0.508 305 D N -2.640 117.797 120.400 0.062 0.000 2.785 305 D HA 0.326 4.966 4.640 0.000 0.000 0.239 305 D C 0.343 176.635 176.300 -0.013 0.000 1.142 305 D CA -0.466 53.555 54.000 0.034 0.000 0.734 305 D CB 0.483 41.310 40.800 0.047 0.000 1.820 305 D HN -0.055 nan 8.370 nan 0.000 0.461 306 A N 1.345 124.154 122.820 -0.017 0.000 1.958 306 A HA -0.284 4.036 4.320 0.000 0.000 0.221 306 A C 2.030 179.590 177.584 -0.041 0.000 1.178 306 A CA 2.538 54.554 52.037 -0.034 0.000 0.642 306 A CB -0.787 18.198 19.000 -0.024 0.000 0.816 306 A HN 0.649 nan 8.150 nan 0.000 0.453 307 Q N -0.043 119.740 119.800 -0.029 0.000 2.016 307 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 307 Q C 2.265 178.236 176.000 -0.048 0.000 0.978 307 Q CA 2.252 58.036 55.803 -0.032 0.000 0.833 307 Q CB -0.524 28.203 28.738 -0.019 0.000 0.895 307 Q HN 0.528 nan 8.270 nan 0.000 0.427 308 S N -0.392 115.283 115.700 -0.042 0.000 2.387 308 S HA -0.181 4.289 4.470 0.000 0.000 0.230 308 S C 1.915 176.446 174.600 -0.115 0.000 1.035 308 S CA 1.564 59.727 58.200 -0.060 0.000 1.014 308 S CB -0.632 62.551 63.200 -0.027 0.000 0.836 308 S HN 0.535 nan 8.310 nan 0.000 0.466 309 T N 1.519 116.002 114.554 -0.119 0.000 2.708 309 T HA -0.095 4.255 4.350 0.000 0.000 0.266 309 T C 1.850 176.450 174.700 -0.166 0.000 1.037 309 T CA 1.303 63.303 62.100 -0.167 0.000 1.146 309 T CB -0.187 68.597 68.868 -0.141 0.000 0.865 309 T HN 0.394 nan 8.240 nan 0.000 0.435 310 K N 0.260 120.592 120.400 -0.114 0.000 2.097 310 K HA -0.111 4.209 4.320 0.000 0.000 0.206 310 K C 2.197 178.736 176.600 -0.102 0.000 1.049 310 K CA 1.449 57.679 56.287 -0.095 0.000 0.933 310 K CB -0.137 32.325 32.500 -0.062 0.000 0.717 310 K HN 0.246 nan 8.250 nan 0.000 0.442 311 T N 1.585 116.077 114.554 -0.104 0.000 2.904 311 T HA -0.047 4.303 4.350 0.000 0.000 0.267 311 T C 1.677 176.286 174.700 -0.152 0.000 1.059 311 T CA 0.582 62.624 62.100 -0.097 0.000 1.137 311 T CB 0.012 68.836 68.868 -0.073 0.000 0.879 311 T HN 0.172 nan 8.240 nan 0.000 0.467 312 L N 0.478 121.552 121.223 -0.247 0.000 2.056 312 L HA -0.089 4.251 4.340 0.000 0.000 0.207 312 L C 2.558 179.113 176.870 -0.524 0.000 1.078 312 L CA 1.490 56.057 54.840 -0.454 0.000 0.749 312 L CB -0.219 41.472 42.059 -0.612 0.000 0.901 312 L HN 0.223 nan 8.230 nan 0.000 0.433 313 K N -0.304 119.887 120.400 -0.349 0.000 1.991 313 K HA -0.183 4.137 4.320 0.000 0.000 0.212 313 K C 1.862 178.443 176.600 -0.031 0.000 1.049 313 K CA 1.648 57.830 56.287 -0.175 0.000 0.932 313 K CB -0.246 32.185 32.500 -0.114 0.000 0.717 313 K HN 0.338 nan 8.250 nan 0.000 0.441 314 N N 0.996 119.671 118.700 -0.042 0.000 2.094 314 N HA -0.172 4.568 4.740 0.000 0.000 0.191 314 N C 1.781 177.315 175.510 0.041 0.000 1.023 314 N CA 1.292 54.344 53.050 0.004 0.000 0.857 314 N CB -0.212 38.269 38.487 -0.011 0.000 1.013 314 N HN 0.225 nan 8.380 nan 0.000 0.426 315 R N -0.522 119.993 120.500 0.024 0.000 2.081 315 R HA -0.115 4.225 4.340 0.000 0.000 0.235 315 R C 2.070 178.506 176.300 0.226 0.000 1.131 315 R CA 1.012 57.163 56.100 0.086 0.000 0.960 315 R CB -0.222 30.109 30.300 0.052 0.000 0.856 315 R HN 0.315 nan 8.270 nan 0.000 0.436 316 W N 0.773 122.066 121.300 -0.012 0.000 2.355 316 W HA -0.015 4.645 4.660 0.000 0.000 0.309 316 W C 2.509 179.021 176.519 -0.011 0.000 1.206 316 W CA 0.804 58.142 57.345 -0.012 0.000 1.284 316 W CB -1.036 28.415 29.460 -0.015 0.000 1.145 316 W HN 0.160 nan 8.180 nan 0.000 0.502 317 A N 0.256 123.213 122.820 0.228 0.000 1.883 317 A HA -0.230 4.090 4.320 0.000 0.000 0.217 317 A C 1.819 179.450 177.584 0.079 0.000 1.186 317 A CA 2.236 54.346 52.037 0.121 0.000 0.624 317 A CB -0.960 18.094 19.000 0.090 0.000 0.822 317 A HN 0.161 nan 8.150 nan 0.000 0.444 318 D N -0.050 120.397 120.400 0.078 0.000 2.182 318 D HA -0.099 4.541 4.640 0.000 0.000 0.201 318 D C 1.686 178.011 176.300 0.042 0.000 0.986 318 D CA 0.935 54.965 54.000 0.051 0.000 0.847 318 D CB -0.279 40.550 40.800 0.047 0.000 0.942 318 D HN 0.476 nan 8.370 nan 0.000 0.467 319 L N -0.597 120.660 121.223 0.058 0.000 2.552 319 L HA 0.112 4.452 4.340 0.000 0.000 0.227 319 L C 1.486 178.345 176.870 -0.017 0.000 1.146 319 L CA 0.466 55.321 54.840 0.025 0.000 0.858 319 L CB -0.164 41.919 42.059 0.041 0.000 0.969 319 L HN 0.113 nan 8.230 nan 0.000 0.451 320 G N 0.834 109.628 108.800 -0.011 0.000 2.136 320 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 320 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 320 G C 0.124 174.970 174.900 -0.091 0.000 0.989 320 G CA -0.260 44.814 45.100 -0.044 0.000 0.682 320 G HN 0.290 nan 8.290 nan 0.000 0.522 321 I N 0.915 121.431 120.570 -0.089 0.000 2.342 321 I HA 0.323 4.493 4.170 0.000 0.000 0.291 321 I C 0.612 176.693 176.117 -0.060 0.000 1.010 321 I CA -0.501 60.691 61.300 -0.180 0.000 1.308 321 I CB 1.466 39.229 38.000 -0.395 0.000 1.400 321 I HN 0.195 nan 8.210 nan 0.000 0.488 322 E N 6.023 126.204 120.200 -0.032 0.000 2.194 322 E HA 0.177 4.527 4.350 0.000 0.000 0.284 322 E C -0.777 175.892 176.600 0.115 0.000 1.035 322 E CA -0.974 55.483 56.400 0.094 0.000 0.836 322 E CB 1.096 30.924 29.700 0.213 0.000 1.070 322 E HN 0.385 nan 8.360 nan 0.000 0.401 323 L N 6.450 127.757 121.223 0.139 0.000 2.565 323 L HA 0.034 4.374 4.340 0.000 0.000 0.275 323 L C 0.223 177.131 176.870 0.064 0.000 1.137 323 L CA 0.691 55.621 54.840 0.150 0.000 0.915 323 L CB 0.308 42.450 42.059 0.139 0.000 1.232 323 L HN 0.833 nan 8.230 nan 0.000 0.473 324 L N 5.295 126.531 121.223 0.022 0.000 2.168 324 L HA 0.110 4.450 4.340 0.000 0.000 0.203 324 L C -0.446 176.418 176.870 -0.011 0.000 1.078 324 L CA 0.373 55.151 54.840 -0.104 0.000 0.780 324 L CB 0.272 42.186 42.059 -0.242 0.000 0.939 324 L HN 0.695 nan 8.230 nan 0.000 0.451 325 Y N -0.519 119.697 120.300 -0.140 0.000 2.609 325 Y HA 0.438 4.988 4.550 0.000 0.000 0.336 325 Y C -1.179 174.639 175.900 -0.137 0.000 1.129 325 Y CA -1.127 56.893 58.100 -0.133 0.000 1.040 325 Y CB 1.156 39.526 38.460 -0.149 0.000 1.310 325 Y HN 0.005 nan 8.280 nan 0.000 0.460 326 Q N 3.435 122.616 119.800 -1.032 0.000 2.320 326 Q HA 0.471 4.811 4.340 0.000 0.000 0.272 326 Q C -2.106 173.370 176.000 -0.873 0.000 1.023 326 Q CA -0.671 54.685 55.803 -0.744 0.000 0.855 326 Q CB 2.276 30.800 28.738 -0.356 0.000 1.367 326 Q HN 0.794 nan 8.270 nan 0.000 0.406 327 E N 2.460 122.392 120.200 -0.447 0.000 2.372 327 E HA 0.381 4.731 4.350 0.000 0.000 0.279 327 E C -1.598 175.004 176.600 0.004 0.000 0.946 327 E CA -0.760 55.540 56.400 -0.167 0.000 0.769 327 E CB 1.645 31.378 29.700 0.054 0.000 1.230 327 E HN 0.444 nan 8.360 nan 0.000 0.442 328 R N 4.643 125.151 120.500 0.014 0.000 2.419 328 R HA 0.333 4.673 4.340 0.000 0.000 0.305 328 R C -0.077 176.258 176.300 0.059 0.000 1.242 328 R CA -0.137 55.976 56.100 0.022 0.000 1.105 328 R CB -0.633 29.671 30.300 0.007 0.000 1.116 328 R HN 0.481 nan 8.270 nan 0.000 0.523 1001 H N 0.000 119.079 119.070 0.015 0.000 2.539 1001 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1001 H CA 0.000 56.061 56.048 0.022 0.000 1.023 1001 H CB 0.000 29.774 29.762 0.020 0.000 1.292 1001 H HN 0.000 nan 8.280 nan 0.000 0.496