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 1pze_1_A DATA FIRST_RESID 14 DATA SEQUENCE PALVQRRKKV AMIGSGMIGG XTMGYLCALR ELADXVVLYD VVKGMPEGKA DATA SEQUENCE LDLSHVTSVD TNVSVRAEXY SYAALTGADC VIVTAGLTKG XSEWSRNDLL DATA SEQUENCE PFNSKIIREI GQNIKKYCKT FIIVVTNPLD CMVKVMCEAS GVPTNMICGM DATA SEQUENCE ACMLDSGRFR RYVADALSVS PRDVQATVIG THGDCMVPLV RYITVPQKFI DATA SEQUENCE KDGXVVTEKQ XLEEIAEHTK VSGGEIVRGQ GSAYYAPAAS AVAMATSFLN DATA SEQUENCE DEKRVIPCSV YCNGEYGLKD XMFIGLPAVI GGAGIEXRVI ELELNEEEKK DATA SEQUENCE QFQKSVDDVM ANKAVAALQ 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.302 177.300 0.003 0.000 1.155 14 P CA 0.000 63.102 63.100 0.003 0.000 0.800 14 P CB 0.000 31.701 31.700 0.002 0.000 0.726 15 A N 0.223 123.045 122.820 0.003 0.000 2.351 15 A HA 0.516 4.836 4.320 -0.000 0.000 0.257 15 A C -0.284 177.302 177.584 0.003 0.000 1.087 15 A CA -0.134 51.905 52.037 0.004 0.000 0.798 15 A CB -0.041 18.961 19.000 0.004 0.000 1.033 15 A HN 0.549 nan 8.150 nan 0.000 0.488 16 L N 3.617 124.843 121.223 0.004 0.000 2.369 16 L HA 0.280 4.620 4.340 -0.000 0.000 0.279 16 L C 0.758 177.630 176.870 0.003 0.000 1.108 16 L CA 0.539 55.381 54.840 0.004 0.000 0.852 16 L CB 0.768 42.830 42.059 0.005 0.000 1.169 16 L HN 0.461 nan 8.230 nan 0.000 0.452 17 V N 3.181 123.095 119.914 0.001 0.000 2.492 17 V HA 0.101 4.221 4.120 -0.000 0.000 0.241 17 V C 0.704 176.797 176.094 -0.001 0.000 1.041 17 V CA 0.783 63.083 62.300 -0.000 0.000 1.057 17 V CB -0.268 31.554 31.823 -0.001 0.000 0.711 17 V HN 0.699 nan 8.190 nan 0.000 0.468 18 Q N 1.686 121.485 119.800 -0.002 0.000 2.372 18 Q HA 0.410 4.750 4.340 -0.000 0.000 0.259 18 Q C -0.352 175.647 176.000 -0.000 0.000 0.993 18 Q CA -0.191 55.609 55.803 -0.003 0.000 0.854 18 Q CB 1.830 30.565 28.738 -0.006 0.000 1.231 18 Q HN 0.669 nan 8.270 nan 0.000 0.462 19 R N 0.791 121.291 120.500 0.001 0.000 2.643 19 R HA 0.668 5.008 4.340 -0.000 0.000 0.272 19 R C -0.302 176.001 176.300 0.005 0.000 0.995 19 R CA -0.861 55.242 56.100 0.005 0.000 1.032 19 R CB 1.672 31.977 30.300 0.009 0.000 1.126 19 R HN 0.281 nan 8.270 nan 0.000 0.505 20 R N 1.295 121.800 120.500 0.008 0.000 2.641 20 R HA 0.161 4.501 4.340 -0.000 0.000 0.269 20 R C -0.098 176.211 176.300 0.015 0.000 1.074 20 R CA -0.655 55.450 56.100 0.009 0.000 1.133 20 R CB 0.411 30.718 30.300 0.012 0.000 1.029 20 R HN 0.407 nan 8.270 nan 0.000 0.488 21 K N 2.006 122.416 120.400 0.017 0.000 2.230 21 K HA 0.074 4.394 4.320 -0.000 0.000 0.253 21 K C -0.049 176.576 176.600 0.041 0.000 1.008 21 K CA 0.072 56.377 56.287 0.031 0.000 0.910 21 K CB 0.475 32.995 32.500 0.033 0.000 0.994 21 K HN 0.472 nan 8.250 nan 0.000 0.495 22 K N 0.603 121.037 120.400 0.057 0.000 2.471 22 K HA 0.339 4.659 4.320 -0.000 0.000 0.252 22 K C -1.520 175.122 176.600 0.069 0.000 0.938 22 K CA -0.600 55.718 56.287 0.053 0.000 0.796 22 K CB 1.436 33.961 32.500 0.043 0.000 1.161 22 K HN 0.209 nan 8.250 nan 0.000 0.425 23 V N 2.877 122.827 119.914 0.061 0.000 2.448 23 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 23 V C -0.462 175.659 176.094 0.045 0.000 1.025 23 V CA -0.902 61.438 62.300 0.067 0.000 0.859 23 V CB 1.399 33.268 31.823 0.077 0.000 0.988 23 V HN 0.907 nan 8.190 nan 0.000 0.431 24 A N 6.919 129.761 122.820 0.036 0.000 2.260 24 A HA 0.791 5.111 4.320 -0.000 0.000 0.314 24 A C -0.204 177.393 177.584 0.022 0.000 1.257 24 A CA -0.555 51.495 52.037 0.022 0.000 0.871 24 A CB 0.452 19.454 19.000 0.004 0.000 1.166 24 A HN 0.680 nan 8.150 nan 0.000 0.522 25 M N 4.362 123.984 119.600 0.036 0.000 2.111 25 M HA 0.265 4.745 4.480 -0.000 0.000 0.351 25 M C -0.532 175.817 176.300 0.083 0.000 1.214 25 M CA -0.507 54.820 55.300 0.044 0.000 1.120 25 M CB 0.099 32.724 32.600 0.042 0.000 1.443 25 M HN 0.381 nan 8.290 nan 0.000 0.429 26 I N 3.272 123.882 120.570 0.067 0.000 2.278 26 I HA 0.480 4.649 4.170 -0.000 0.000 0.296 26 I C 0.810 177.034 176.117 0.179 0.000 1.121 26 I CA 0.123 61.500 61.300 0.128 0.000 1.267 26 I CB -0.516 37.477 38.000 -0.012 0.000 1.447 26 I HN 0.850 nan 8.210 nan 0.000 0.509 27 G N 3.871 112.811 108.800 0.234 0.000 3.239 27 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.666 27 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.666 27 G C -0.294 174.643 174.900 0.061 0.000 1.313 27 G CA -0.880 44.298 45.100 0.129 0.000 1.001 27 G HN 0.391 nan 8.290 nan 0.000 0.573 28 S N 1.102 116.811 115.700 0.015 0.000 2.751 28 S HA 0.546 5.016 4.470 -0.000 0.000 0.247 28 S C 1.281 175.852 174.600 -0.050 0.000 1.103 28 S CA 0.260 58.446 58.200 -0.024 0.000 1.090 28 S CB 0.586 63.755 63.200 -0.052 0.000 0.928 28 S HN 1.324 nan 8.310 nan 0.000 0.502 29 G N 1.356 110.128 108.800 -0.047 0.000 2.546 29 G HA2 0.294 4.254 3.960 -0.000 0.000 0.239 29 G HA3 0.294 4.254 3.960 -0.000 0.000 0.239 29 G C 1.126 175.939 174.900 -0.145 0.000 1.476 29 G CA -0.306 44.743 45.100 -0.085 0.000 1.064 29 G HN 0.176 nan 8.290 nan 0.000 0.561 30 M N -0.492 118.967 119.600 -0.234 0.000 2.080 30 M HA -0.028 4.452 4.480 -0.000 0.000 0.260 30 M C 2.581 178.740 176.300 -0.235 0.000 1.068 30 M CA 1.242 56.283 55.300 -0.431 0.000 1.109 30 M CB -1.237 30.852 32.600 -0.850 0.000 1.342 30 M HN 0.424 nan 8.290 nan 0.000 0.405 31 I N -0.663 119.860 120.570 -0.079 0.000 2.252 31 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 31 I C 2.585 178.713 176.117 0.018 0.000 1.102 31 I CA 1.250 62.561 61.300 0.019 0.000 1.385 31 I CB -1.069 36.957 38.000 0.043 0.000 1.064 31 I HN 0.321 nan 8.210 nan 0.000 0.414 32 G N 0.776 109.575 108.800 -0.002 0.000 2.446 32 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 32 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 32 G C 1.074 175.981 174.900 0.011 0.000 1.168 32 G CA 0.719 45.826 45.100 0.012 0.000 0.771 32 G HN 0.486 nan 8.290 nan 0.000 0.551 36 M N 1.594 121.275 119.600 0.135 0.000 2.175 36 M HA 0.086 4.566 4.480 -0.000 0.000 0.264 36 M C 2.547 178.919 176.300 0.121 0.000 1.063 36 M CA 2.056 57.427 55.300 0.119 0.000 1.119 36 M CB -0.451 32.198 32.600 0.082 0.000 1.377 36 M HN 0.419 nan 8.290 nan 0.000 0.415 37 G N -0.768 108.099 108.800 0.112 0.000 2.422 37 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 37 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 37 G C 1.306 176.311 174.900 0.175 0.000 1.146 37 G CA 0.505 45.668 45.100 0.105 0.000 0.769 37 G HN 0.349 nan 8.290 nan 0.000 0.547 38 Y N 1.362 121.687 120.300 0.042 0.000 2.145 38 Y HA -0.052 4.498 4.550 -0.000 0.000 0.286 38 Y C 2.647 178.579 175.900 0.053 0.000 1.145 38 Y CA 1.052 59.184 58.100 0.052 0.000 1.148 38 Y CB -0.507 38.001 38.460 0.081 0.000 0.981 38 Y HN 0.114 nan 8.280 nan 0.000 0.507 39 L N -1.501 119.796 121.223 0.122 0.000 2.042 39 L HA -0.343 3.997 4.340 -0.000 0.000 0.210 39 L C 2.635 179.506 176.870 0.001 0.000 1.076 39 L CA 1.539 56.381 54.840 0.003 0.000 0.749 39 L CB -1.058 41.034 42.059 0.054 0.000 0.893 39 L HN 0.302 nan 8.230 nan 0.000 0.432 40 C N -0.306 119.022 119.300 0.046 0.000 2.429 40 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 40 C C 3.146 178.149 174.990 0.022 0.000 1.262 40 C CA 0.749 59.789 59.018 0.037 0.000 1.733 40 C CB -1.029 26.742 27.740 0.052 0.000 2.010 40 C HN 0.625 nan 8.230 nan 0.000 0.483 41 A N 0.238 123.080 122.820 0.036 0.000 1.897 41 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 41 A C 2.107 179.682 177.584 -0.015 0.000 1.181 41 A CA 1.245 53.301 52.037 0.032 0.000 0.620 41 A CB -0.591 18.461 19.000 0.088 0.000 0.821 41 A HN 0.593 nan 8.150 nan 0.000 0.443 42 L N -1.135 120.034 121.223 -0.089 0.000 2.083 42 L HA -0.168 4.171 4.340 -0.000 0.000 0.209 42 L C 2.480 179.301 176.870 -0.082 0.000 1.083 42 L CA 1.480 56.233 54.840 -0.144 0.000 0.752 42 L CB -0.325 41.555 42.059 -0.298 0.000 0.899 42 L HN 0.345 nan 8.230 nan 0.000 0.433 43 R N -0.526 119.940 120.500 -0.057 0.000 2.334 43 R HA 0.047 4.387 4.340 -0.000 0.000 0.216 43 R C 0.239 176.529 176.300 -0.016 0.000 0.905 43 R CA -0.062 56.018 56.100 -0.034 0.000 1.064 43 R CB 0.177 30.461 30.300 -0.026 0.000 1.046 43 R HN 0.164 nan 8.270 nan 0.000 0.508 44 E N 0.727 120.921 120.200 -0.010 0.000 2.440 44 E HA -0.227 4.123 4.350 -0.000 0.000 0.246 44 E C 0.564 177.166 176.600 0.004 0.000 1.165 44 E CA -0.055 56.345 56.400 0.000 0.000 0.726 44 E CB -0.590 29.109 29.700 -0.002 0.000 1.271 44 E HN 0.256 nan 8.360 nan 0.000 0.397 45 L N -0.259 120.969 121.223 0.008 0.000 2.093 45 L HA 0.186 4.526 4.340 -0.000 0.000 0.208 45 L C 0.633 177.516 176.870 0.021 0.000 1.085 45 L CA 2.308 57.156 54.840 0.015 0.000 0.755 45 L CB 0.158 42.232 42.059 0.024 0.000 0.904 45 L HN 0.376 nan 8.230 nan 0.000 0.435 46 A N -2.255 120.581 122.820 0.026 0.000 2.567 46 A HA 0.453 4.773 4.320 -0.000 0.000 0.291 46 A C -1.181 176.420 177.584 0.029 0.000 1.048 46 A CA -0.790 51.265 52.037 0.030 0.000 0.661 46 A CB -0.024 19.003 19.000 0.046 0.000 1.288 46 A HN 0.026 nan 8.150 nan 0.000 0.424 50 V N 5.246 125.164 119.914 0.007 0.000 2.487 50 V HA 0.559 4.679 4.120 -0.000 0.000 0.298 50 V C -0.444 175.647 176.094 -0.004 0.000 1.028 50 V CA -0.524 61.771 62.300 -0.009 0.000 0.860 50 V CB 1.909 33.729 31.823 -0.004 0.000 0.991 50 V HN 0.660 nan 8.190 nan 0.000 0.427 51 L N 5.801 127.001 121.223 -0.039 0.000 2.265 51 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 51 L C -0.901 175.923 176.870 -0.078 0.000 1.033 51 L CA -0.490 54.324 54.840 -0.043 0.000 0.814 51 L CB 1.011 43.023 42.059 -0.078 0.000 1.203 51 L HN 0.681 nan 8.230 nan 0.000 0.423 52 Y N 4.004 124.217 120.300 -0.145 0.000 2.487 52 Y HA 0.613 5.163 4.550 -0.000 0.000 0.337 52 Y C -0.772 175.061 175.900 -0.113 0.000 1.076 52 Y CA -0.358 57.634 58.100 -0.179 0.000 1.115 52 Y CB 1.793 40.185 38.460 -0.113 0.000 1.235 52 Y HN 0.551 nan 8.280 nan 0.000 0.468 53 D N 2.225 122.038 120.400 -0.978 0.000 2.694 53 D HA 0.113 4.753 4.640 -0.000 0.000 0.260 53 D C 0.029 175.942 176.300 -0.644 0.000 1.250 53 D CA -0.157 53.487 54.000 -0.593 0.000 0.763 53 D CB 2.072 42.760 40.800 -0.187 0.000 1.311 53 D HN 0.545 nan 8.370 nan 0.000 0.420 54 V N -0.755 118.979 119.914 -0.301 0.000 2.788 54 V HA 0.177 4.297 4.120 -0.000 0.000 0.251 54 V C 0.910 176.944 176.094 -0.100 0.000 1.068 54 V CA 0.456 62.649 62.300 -0.179 0.000 1.090 54 V CB -0.168 31.633 31.823 -0.036 0.000 0.710 54 V HN 0.292 nan 8.190 nan 0.000 0.467 55 V N 2.788 122.666 119.914 -0.060 0.000 2.405 55 V HA 0.196 4.316 4.120 -0.000 0.000 0.264 55 V C 0.537 176.622 176.094 -0.016 0.000 1.048 55 V CA -0.323 61.950 62.300 -0.045 0.000 0.966 55 V CB 0.377 32.185 31.823 -0.026 0.000 1.015 55 V HN 0.511 nan 8.190 nan 0.000 0.477 56 K N 3.630 123.947 120.400 -0.139 0.000 2.382 56 K HA 0.470 4.790 4.320 -0.000 0.000 0.275 56 K C 1.160 177.730 176.600 -0.049 0.000 1.009 56 K CA 0.926 57.064 56.287 -0.249 0.000 0.970 56 K CB 0.532 32.738 32.500 -0.491 0.000 0.934 56 K HN 0.886 nan 8.250 nan 0.000 0.479 57 G N 3.223 112.067 108.800 0.074 0.000 3.178 57 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.200 57 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.200 57 G C 0.992 175.921 174.900 0.049 0.000 1.831 57 G CA 0.142 45.268 45.100 0.044 0.000 1.470 57 G HN 0.522 nan 8.290 nan 0.000 0.591 58 M N 1.513 121.127 119.600 0.023 0.000 2.073 58 M HA -0.064 4.416 4.480 -0.000 0.000 0.258 58 M C -0.064 176.223 176.300 -0.021 0.000 1.070 58 M CA 2.859 58.152 55.300 -0.011 0.000 1.103 58 M CB -2.006 30.576 32.600 -0.030 0.000 1.321 58 M HN 0.270 nan 8.290 nan 0.000 0.405 59 P HA -0.162 nan 4.420 nan 0.000 0.216 59 P C 1.160 178.406 177.300 -0.090 0.000 1.153 59 P CA 1.418 64.457 63.100 -0.101 0.000 0.858 59 P CB -0.172 31.380 31.700 -0.245 0.000 0.789 60 E N -1.106 119.083 120.200 -0.020 0.000 2.107 60 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 60 E C 2.277 178.861 176.600 -0.027 0.000 0.982 60 E CA 1.105 57.499 56.400 -0.011 0.000 0.809 60 E CB -0.779 28.961 29.700 0.067 0.000 0.756 60 E HN 0.245 nan 8.360 nan 0.000 0.459 61 G N 1.450 110.239 108.800 -0.020 0.000 2.394 61 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 61 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 61 G C 1.451 176.315 174.900 -0.061 0.000 1.165 61 G CA 0.423 45.506 45.100 -0.030 0.000 0.784 61 G HN 0.076 nan 8.290 nan 0.000 0.535 62 K N 0.520 120.879 120.400 -0.067 0.000 2.097 62 K HA 0.086 4.406 4.320 -0.000 0.000 0.205 62 K C 2.903 179.447 176.600 -0.095 0.000 1.050 62 K CA 0.891 57.128 56.287 -0.083 0.000 0.938 62 K CB -0.158 32.293 32.500 -0.080 0.000 0.718 62 K HN 0.258 nan 8.250 nan 0.000 0.442 63 A N 1.248 124.012 122.820 -0.093 0.000 1.930 63 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 63 A C 2.086 179.579 177.584 -0.151 0.000 1.175 63 A CA 1.178 53.156 52.037 -0.098 0.000 0.627 63 A CB -0.489 18.457 19.000 -0.090 0.000 0.815 63 A HN 0.137 nan 8.150 nan 0.000 0.443 64 L N -0.711 120.401 121.223 -0.185 0.000 2.027 64 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 64 L C 2.442 178.894 176.870 -0.697 0.000 1.074 64 L CA 1.574 56.196 54.840 -0.363 0.000 0.745 64 L CB -0.460 41.477 42.059 -0.202 0.000 0.898 64 L HN 0.352 nan 8.230 nan 0.000 0.433 65 D N 0.275 120.462 120.400 -0.354 0.000 2.104 65 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 65 D C 2.277 178.483 176.300 -0.158 0.000 0.994 65 D CA 1.457 55.336 54.000 -0.202 0.000 0.830 65 D CB -0.040 40.710 40.800 -0.083 0.000 0.959 65 D HN 0.202 nan 8.370 nan 0.000 0.452 66 L N 0.381 121.529 121.223 -0.125 0.000 2.093 66 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 66 L C 2.667 179.524 176.870 -0.023 0.000 1.085 66 L CA 1.348 56.179 54.840 -0.015 0.000 0.755 66 L CB -0.579 41.484 42.059 0.007 0.000 0.904 66 L HN 0.127 nan 8.230 nan 0.000 0.435 67 S N -1.235 114.387 115.700 -0.130 0.000 2.382 67 S HA -0.230 4.239 4.470 -0.000 0.000 0.228 67 S C 1.720 176.339 174.600 0.032 0.000 1.027 67 S CA 1.165 59.325 58.200 -0.067 0.000 0.991 67 S CB -0.752 62.387 63.200 -0.101 0.000 0.823 67 S HN 0.551 nan 8.310 nan 0.000 0.469 68 H N 0.397 119.490 119.070 0.039 0.000 2.423 68 H HA 0.067 4.623 4.556 -0.000 0.000 0.297 68 H C 2.192 177.554 175.328 0.056 0.000 1.075 68 H CA 0.951 57.023 56.048 0.039 0.000 1.342 68 H CB -0.167 29.614 29.762 0.031 0.000 1.395 68 H HN 0.243 nan 8.280 nan 0.000 0.530 69 V N 1.157 121.180 119.914 0.181 0.000 2.324 69 V HA -0.320 3.799 4.120 -0.000 0.000 0.250 69 V C 2.830 178.993 176.094 0.116 0.000 1.060 69 V CA 2.300 64.704 62.300 0.173 0.000 1.042 69 V CB -0.852 31.119 31.823 0.246 0.000 0.650 69 V HN 0.734 nan 8.190 nan 0.000 0.450 70 T N -2.414 112.197 114.554 0.095 0.000 2.720 70 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 70 T C 1.959 176.694 174.700 0.058 0.000 1.037 70 T CA 2.008 64.146 62.100 0.063 0.000 1.144 70 T CB -0.595 68.303 68.868 0.050 0.000 0.864 70 T HN 0.430 nan 8.240 nan 0.000 0.444 71 S N 1.218 116.962 115.700 0.073 0.000 2.348 71 S HA -0.025 4.445 4.470 -0.000 0.000 0.221 71 S C 1.900 176.529 174.600 0.049 0.000 1.033 71 S CA 1.179 59.414 58.200 0.057 0.000 1.010 71 S CB -0.693 62.545 63.200 0.062 0.000 0.891 71 S HN 0.436 nan 8.310 nan 0.000 0.442 72 V N 2.219 122.171 119.914 0.063 0.000 3.485 72 V HA -0.064 4.056 4.120 -0.000 0.000 0.273 72 V C -0.128 175.990 176.094 0.039 0.000 1.243 72 V CA 1.093 63.425 62.300 0.053 0.000 1.201 72 V CB -1.051 30.816 31.823 0.074 0.000 0.927 72 V HN 0.371 nan 8.190 nan 0.000 0.540 73 D N -0.831 119.580 120.400 0.018 0.000 3.484 73 D HA 0.122 4.762 4.640 -0.000 0.000 0.315 73 D C 0.432 176.738 176.300 0.011 0.000 1.516 73 D CA 0.214 54.222 54.000 0.014 0.000 0.755 73 D CB 0.871 41.677 40.800 0.009 0.000 1.306 73 D HN 0.559 nan 8.370 nan 0.000 0.615 74 T N -2.048 112.515 114.554 0.014 0.000 2.910 74 T HA 0.657 5.007 4.350 -0.000 0.000 0.287 74 T C -0.363 174.347 174.700 0.017 0.000 1.050 74 T CA -0.809 61.297 62.100 0.010 0.000 1.011 74 T CB 2.678 71.549 68.868 0.006 0.000 1.195 74 T HN -0.127 nan 8.240 nan 0.000 0.540 75 N N 0.543 119.252 118.700 0.014 0.000 2.609 75 N HA 0.506 5.246 4.740 -0.000 0.000 0.268 75 N C -1.118 174.401 175.510 0.015 0.000 1.106 75 N CA -0.532 52.528 53.050 0.017 0.000 0.823 75 N CB 1.133 39.629 38.487 0.015 0.000 1.263 75 N HN 0.910 nan 8.380 nan 0.000 0.533 76 V N 0.027 119.953 119.914 0.019 0.000 3.078 76 V HA 0.747 4.866 4.120 -0.000 0.000 0.311 76 V C -0.142 175.962 176.094 0.017 0.000 1.138 76 V CA -0.971 61.340 62.300 0.017 0.000 1.007 76 V CB 1.526 33.360 31.823 0.019 0.000 1.045 76 V HN 0.431 nan 8.190 nan 0.000 0.432 77 S N 1.468 117.176 115.700 0.014 0.000 2.457 77 S HA 0.722 5.192 4.470 -0.000 0.000 0.289 77 S C -0.617 173.985 174.600 0.004 0.000 1.163 77 S CA -0.399 57.806 58.200 0.008 0.000 1.078 77 S CB 0.844 64.048 63.200 0.007 0.000 0.987 77 S HN 1.070 nan 8.310 nan 0.000 0.482 78 V N 6.841 126.752 119.914 -0.005 0.000 2.409 78 V HA 0.604 4.724 4.120 -0.000 0.000 0.291 78 V C 0.045 176.120 176.094 -0.032 0.000 1.020 78 V CA -0.706 61.585 62.300 -0.014 0.000 0.848 78 V CB 1.269 33.083 31.823 -0.016 0.000 0.990 78 V HN 0.882 nan 8.190 nan 0.000 0.430 79 R N 2.453 122.930 120.500 -0.038 0.000 2.795 79 R HA 0.848 5.188 4.340 -0.000 0.000 0.275 79 R C -0.661 175.586 176.300 -0.088 0.000 0.981 79 R CA -0.698 55.370 56.100 -0.054 0.000 0.917 79 R CB 2.536 32.811 30.300 -0.041 0.000 1.202 79 R HN 0.772 nan 8.270 nan 0.000 0.469 80 A N 1.789 124.532 122.820 -0.128 0.000 2.306 80 A HA 0.570 4.890 4.320 -0.000 0.000 0.314 80 A C -0.513 176.889 177.584 -0.305 0.000 1.164 80 A CA -0.391 51.496 52.037 -0.251 0.000 0.822 80 A CB 0.833 19.655 19.000 -0.297 0.000 1.130 80 A HN 0.600 nan 8.150 nan 0.000 0.496 84 S N -1.123 114.682 115.700 0.176 0.000 2.578 84 S HA 0.407 4.877 4.470 -0.000 0.000 0.301 84 S C -0.227 174.401 174.600 0.046 0.000 1.091 84 S CA -0.605 57.647 58.200 0.087 0.000 1.032 84 S CB 0.906 64.130 63.200 0.041 0.000 1.064 84 S HN 0.158 nan 8.310 nan 0.000 0.508 85 Y N 1.658 121.975 120.300 0.028 0.000 2.618 85 Y HA 0.166 4.716 4.550 -0.000 0.000 0.351 85 Y C 2.201 177.895 175.900 -0.343 0.000 1.221 85 Y CA -0.118 57.895 58.100 -0.144 0.000 1.248 85 Y CB -1.847 36.607 38.460 -0.010 0.000 1.119 85 Y HN 0.974 nan 8.280 nan 0.000 0.483 86 A N 0.325 123.023 122.820 -0.203 0.000 2.001 86 A HA -0.440 3.879 4.320 -0.000 0.000 0.254 86 A C 2.434 179.978 177.584 -0.067 0.000 2.383 86 A CA 2.560 54.534 52.037 -0.104 0.000 0.767 86 A CB -1.467 17.503 19.000 -0.049 0.000 0.818 86 A HN 0.582 nan 8.150 nan 0.000 0.594 87 A N -1.504 121.288 122.820 -0.047 0.000 1.898 87 A HA 0.238 4.558 4.320 -0.000 0.000 0.214 87 A C 2.135 179.698 177.584 -0.035 0.000 1.183 87 A CA 1.430 53.455 52.037 -0.022 0.000 0.622 87 A CB -0.375 18.620 19.000 -0.009 0.000 0.824 87 A HN 0.611 nan 8.150 nan 0.000 0.444 88 L N -0.431 120.763 121.223 -0.049 0.000 2.162 88 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 88 L C 0.623 177.506 176.870 0.023 0.000 1.086 88 L CA 0.297 55.136 54.840 -0.002 0.000 0.778 88 L CB -0.780 41.316 42.059 0.061 0.000 0.928 88 L HN 0.141 nan 8.230 nan 0.000 0.446 89 T N 0.876 115.419 114.554 -0.017 0.000 2.871 89 T HA 0.220 4.570 4.350 -0.000 0.000 0.296 89 T C 1.150 175.867 174.700 0.028 0.000 0.998 89 T CA 0.949 63.063 62.100 0.024 0.000 1.162 89 T CB 0.710 69.563 68.868 -0.024 0.000 0.947 89 T HN 0.608 nan 8.240 nan 0.000 0.536 90 G N 2.294 111.124 108.800 0.049 0.000 2.184 90 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.264 90 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.264 90 G C 0.302 175.233 174.900 0.051 0.000 0.975 90 G CA -0.076 45.051 45.100 0.045 0.000 0.642 90 G HN 1.238 nan 8.290 nan 0.000 0.536 91 A N 0.369 123.220 122.820 0.052 0.000 2.451 91 A HA 0.530 4.850 4.320 -0.000 0.000 0.266 91 A C 1.177 178.816 177.584 0.091 0.000 1.119 91 A CA 0.697 52.770 52.037 0.061 0.000 0.786 91 A CB 0.266 19.292 19.000 0.043 0.000 1.061 91 A HN 0.263 nan 8.150 nan 0.000 0.503 92 D N 0.627 121.101 120.400 0.124 0.000 2.234 92 D HA 0.014 4.654 4.640 -0.000 0.000 0.205 92 D C 0.246 176.707 176.300 0.269 0.000 0.962 92 D CA 1.105 55.229 54.000 0.208 0.000 0.855 92 D CB 0.305 41.230 40.800 0.209 0.000 0.951 92 D HN 0.503 nan 8.370 nan 0.000 0.500 93 C N 0.425 119.834 119.300 0.182 0.000 2.880 93 C HA 0.529 4.989 4.460 -0.000 0.000 0.320 93 C C -1.341 173.683 174.990 0.056 0.000 1.176 93 C CA -0.526 58.577 59.018 0.141 0.000 1.390 93 C CB 1.231 29.117 27.740 0.244 0.000 1.846 93 C HN -0.096 nan 8.230 nan 0.000 0.478 94 V N 6.423 126.326 119.914 -0.019 0.000 2.531 94 V HA 0.538 4.658 4.120 -0.000 0.000 0.301 94 V C -0.447 175.602 176.094 -0.075 0.000 1.034 94 V CA -0.247 62.029 62.300 -0.041 0.000 0.865 94 V CB 1.665 33.448 31.823 -0.067 0.000 0.995 94 V HN 0.736 nan 8.190 nan 0.000 0.424 95 I N 5.212 125.759 120.570 -0.039 0.000 2.382 95 I HA 0.471 4.641 4.170 -0.000 0.000 0.286 95 I C -0.613 175.487 176.117 -0.029 0.000 1.002 95 I CA -0.860 60.413 61.300 -0.044 0.000 1.135 95 I CB 1.929 39.924 38.000 -0.007 0.000 1.288 95 I HN 0.246 nan 8.210 nan 0.000 0.448 96 V N 5.028 124.912 119.914 -0.049 0.000 2.350 96 V HA 0.258 4.378 4.120 -0.000 0.000 0.276 96 V C 0.953 177.042 176.094 -0.008 0.000 1.028 96 V CA -0.207 62.078 62.300 -0.025 0.000 0.860 96 V CB 1.163 32.955 31.823 -0.052 0.000 0.990 96 V HN 0.925 nan 8.190 nan 0.000 0.453 97 T N 0.753 115.322 114.554 0.025 0.000 3.043 97 T HA 0.407 4.757 4.350 -0.000 0.000 0.272 97 T C 0.746 175.482 174.700 0.060 0.000 0.990 97 T CA 0.430 62.549 62.100 0.032 0.000 0.897 97 T CB 0.442 69.328 68.868 0.030 0.000 1.111 97 T HN 0.777 nan 8.240 nan 0.000 0.529 98 A N 0.821 123.692 122.820 0.084 0.000 2.507 98 A HA 0.615 4.935 4.320 -0.000 0.000 0.235 98 A C 1.141 178.806 177.584 0.135 0.000 1.070 98 A CA 0.591 52.704 52.037 0.127 0.000 0.768 98 A CB -0.908 18.190 19.000 0.164 0.000 1.011 98 A HN 1.736 nan 8.150 nan 0.000 0.502 99 G N -0.648 108.273 108.800 0.202 0.000 2.423 99 G HA2 0.176 4.136 3.960 -0.000 0.000 0.684 99 G HA3 0.176 4.136 3.960 -0.000 0.000 0.684 99 G C -0.627 174.402 174.900 0.215 0.000 1.309 99 G CA -0.533 44.735 45.100 0.281 0.000 0.950 99 G HN 1.047 nan 8.290 nan 0.000 0.587 100 L N 0.677 122.025 121.223 0.207 0.000 2.436 100 L HA 0.540 4.880 4.340 -0.000 0.000 0.265 100 L C 1.614 178.572 176.870 0.147 0.000 1.168 100 L CA -0.012 54.887 54.840 0.099 0.000 0.815 100 L CB 0.993 43.082 42.059 0.050 0.000 1.109 100 L HN 0.929 nan 8.230 nan 0.000 0.462 101 T N -1.348 113.301 114.554 0.157 0.000 2.882 101 T HA 0.313 4.662 4.350 -0.000 0.000 0.287 101 T C 0.251 175.102 174.700 0.251 0.000 0.992 101 T CA -0.922 61.271 62.100 0.155 0.000 1.076 101 T CB 1.692 70.621 68.868 0.101 0.000 0.961 101 T HN 0.724 nan 8.240 nan 0.000 0.490 102 K N 3.409 123.945 120.400 0.227 0.000 2.696 102 K HA 0.456 4.775 4.320 -0.000 0.000 0.169 102 K C 1.438 178.162 176.600 0.207 0.000 1.126 102 K CA -0.176 56.294 56.287 0.305 0.000 1.251 102 K CB -1.253 31.377 32.500 0.216 0.000 1.753 102 K HN 0.760 nan 8.250 nan 0.000 0.480 106 E N 0.537 120.789 120.200 0.087 0.000 3.161 106 E HA 0.363 4.713 4.350 -0.000 0.000 0.197 106 E C 1.290 177.970 176.600 0.135 0.000 1.204 106 E CA 0.244 56.706 56.400 0.103 0.000 1.180 106 E CB -0.640 29.131 29.700 0.119 0.000 2.346 106 E HN 0.476 nan 8.360 nan 0.000 0.537 107 W N 1.726 123.028 121.300 0.002 0.000 2.467 107 W HA -0.005 4.655 4.660 -0.000 0.000 0.275 107 W C 1.861 178.385 176.519 0.008 0.000 1.239 107 W CA 2.064 59.410 57.345 0.002 0.000 1.266 107 W CB -0.156 29.302 29.460 -0.003 0.000 1.112 107 W HN 0.243 nan 8.180 nan 0.000 0.576 108 S N 0.661 116.322 115.700 -0.064 0.000 2.383 108 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 108 S C 1.874 176.306 174.600 -0.281 0.000 1.026 108 S CA 1.104 59.102 58.200 -0.337 0.000 0.981 108 S CB -0.616 62.570 63.200 -0.023 0.000 0.818 108 S HN 0.427 nan 8.310 nan 0.000 0.472 109 R N 1.558 121.976 120.500 -0.138 0.000 2.090 109 R HA 0.127 4.467 4.340 -0.000 0.000 0.228 109 R C 1.362 177.584 176.300 -0.129 0.000 1.110 109 R CA 1.366 57.404 56.100 -0.103 0.000 0.973 109 R CB -0.362 29.911 30.300 -0.045 0.000 0.869 109 R HN 0.485 nan 8.270 nan 0.000 0.440 110 N N -0.098 118.513 118.700 -0.149 0.000 2.373 110 N HA -0.017 4.722 4.740 -0.000 0.000 0.181 110 N C 0.388 175.777 175.510 -0.201 0.000 1.082 110 N CA 0.776 53.749 53.050 -0.128 0.000 0.885 110 N CB 0.419 38.872 38.487 -0.056 0.000 0.977 110 N HN 0.251 nan 8.380 nan 0.000 0.462 111 D N -0.422 119.723 120.400 -0.426 0.000 2.871 111 D HA 0.042 4.681 4.640 -0.000 0.000 0.291 111 D C 1.795 177.793 176.300 -0.504 0.000 1.150 111 D CA -0.205 53.505 54.000 -0.483 0.000 0.999 111 D CB 0.103 40.488 40.800 -0.692 0.000 1.452 111 D HN -0.043 nan 8.370 nan 0.000 0.465 112 L N 1.556 122.262 121.223 -0.862 0.000 1.976 112 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 112 L C 2.216 178.967 176.870 -0.198 0.000 1.071 112 L CA 1.471 55.977 54.840 -0.557 0.000 0.746 112 L CB -0.660 41.002 42.059 -0.663 0.000 0.890 112 L HN -0.038 nan 8.230 nan 0.000 0.432 113 L N -0.138 120.967 121.223 -0.197 0.000 1.989 113 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 113 L C -0.403 176.431 176.870 -0.059 0.000 1.071 113 L CA 2.273 57.053 54.840 -0.099 0.000 0.749 113 L CB -1.819 40.184 42.059 -0.094 0.000 0.890 113 L HN 0.200 nan 8.230 nan 0.000 0.431 114 P HA -0.202 nan 4.420 nan 0.000 0.215 114 P C 1.729 179.022 177.300 -0.012 0.000 1.157 114 P CA 1.428 64.509 63.100 -0.031 0.000 0.863 114 P CB -0.193 31.495 31.700 -0.021 0.000 0.787 115 F N 0.633 120.527 119.950 -0.094 0.000 2.075 115 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 115 F C 1.833 177.605 175.800 -0.046 0.000 1.113 115 F CA 1.738 59.701 58.000 -0.062 0.000 1.218 115 F CB -0.729 38.231 39.000 -0.066 0.000 0.984 115 F HN -0.177 nan 8.300 nan 0.000 0.472 116 N N 0.022 118.790 118.700 0.113 0.000 2.216 116 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 116 N C 2.128 177.599 175.510 -0.064 0.000 1.017 116 N CA 1.492 54.564 53.050 0.037 0.000 0.861 116 N CB -0.751 37.790 38.487 0.090 0.000 0.986 116 N HN 0.436 nan 8.380 nan 0.000 0.428 117 S N 0.494 116.155 115.700 -0.066 0.000 2.382 117 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 117 S C 1.864 176.401 174.600 -0.104 0.000 1.027 117 S CA 0.999 59.154 58.200 -0.075 0.000 0.991 117 S CB -0.150 63.014 63.200 -0.061 0.000 0.823 117 S HN 0.311 nan 8.310 nan 0.000 0.469 118 K N 1.048 121.362 120.400 -0.142 0.000 2.001 118 K HA 0.030 4.350 4.320 -0.000 0.000 0.208 118 K C 2.233 178.723 176.600 -0.184 0.000 1.048 118 K CA 1.443 57.630 56.287 -0.166 0.000 0.932 118 K CB -0.393 31.983 32.500 -0.208 0.000 0.715 118 K HN 0.462 nan 8.250 nan 0.000 0.437 119 I N 0.935 121.351 120.570 -0.258 0.000 2.286 119 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 119 I C 1.787 177.848 176.117 -0.094 0.000 1.115 119 I CA 0.839 62.030 61.300 -0.182 0.000 1.392 119 I CB 0.059 37.926 38.000 -0.221 0.000 1.065 119 I HN 0.250 nan 8.210 nan 0.000 0.418 120 I N 0.708 121.221 120.570 -0.095 0.000 2.315 120 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 120 I C 2.594 178.645 176.117 -0.110 0.000 1.117 120 I CA 1.341 62.589 61.300 -0.088 0.000 1.404 120 I CB -1.392 36.557 38.000 -0.085 0.000 1.071 120 I HN 0.346 nan 8.210 nan 0.000 0.419 121 R N 1.142 121.577 120.500 -0.109 0.000 2.081 121 R HA -0.223 4.117 4.340 -0.000 0.000 0.235 121 R C 2.251 178.473 176.300 -0.131 0.000 1.131 121 R CA 1.878 57.911 56.100 -0.111 0.000 0.960 121 R CB -0.187 30.056 30.300 -0.095 0.000 0.856 121 R HN 0.425 nan 8.270 nan 0.000 0.436 122 E N 0.343 120.466 120.200 -0.128 0.000 2.106 122 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 122 E C 1.950 178.380 176.600 -0.284 0.000 0.984 122 E CA 1.319 57.625 56.400 -0.156 0.000 0.806 122 E CB -0.095 29.561 29.700 -0.075 0.000 0.750 122 E HN 0.460 nan 8.360 nan 0.000 0.458 123 I N 0.915 121.351 120.570 -0.224 0.000 2.226 123 I HA -0.168 4.001 4.170 -0.000 0.000 0.245 123 I C 2.564 178.509 176.117 -0.287 0.000 1.100 123 I CA 1.202 62.321 61.300 -0.302 0.000 1.374 123 I CB -0.503 37.426 38.000 -0.118 0.000 1.057 123 I HN 0.261 nan 8.210 nan 0.000 0.413 124 G N -0.034 108.642 108.800 -0.206 0.000 2.418 124 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 124 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 124 G C 1.561 176.345 174.900 -0.194 0.000 1.158 124 G CA 0.486 45.477 45.100 -0.182 0.000 0.771 124 G HN 0.400 nan 8.290 nan 0.000 0.545 125 Q N 0.066 119.742 119.800 -0.207 0.000 2.181 125 Q HA -0.056 4.284 4.340 -0.000 0.000 0.205 125 Q C 2.364 178.211 176.000 -0.254 0.000 0.980 125 Q CA 1.078 56.760 55.803 -0.202 0.000 0.862 125 Q CB -0.093 28.538 28.738 -0.178 0.000 0.905 125 Q HN 0.442 nan 8.270 nan 0.000 0.429 126 N N 0.126 118.623 118.700 -0.338 0.000 2.354 126 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 126 N C 1.655 177.058 175.510 -0.179 0.000 1.021 126 N CA 0.731 53.587 53.050 -0.324 0.000 0.887 126 N CB 0.175 38.282 38.487 -0.632 0.000 0.974 126 N HN 0.259 nan 8.380 nan 0.000 0.437 127 I N 1.463 121.926 120.570 -0.179 0.000 2.353 127 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 127 I C 2.511 178.560 176.117 -0.113 0.000 1.119 127 I CA 0.933 62.172 61.300 -0.103 0.000 1.417 127 I CB -0.054 37.877 38.000 -0.115 0.000 1.078 127 I HN 0.042 nan 8.210 nan 0.000 0.421 128 K N 1.399 121.708 120.400 -0.152 0.000 2.063 128 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 128 K C 2.199 178.687 176.600 -0.186 0.000 1.048 128 K CA 1.662 57.863 56.287 -0.144 0.000 0.928 128 K CB -0.013 32.402 32.500 -0.142 0.000 0.713 128 K HN 0.113 nan 8.250 nan 0.000 0.442 129 K N -0.754 119.463 120.400 -0.305 0.000 2.031 129 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 129 K C 1.615 177.893 176.600 -0.536 0.000 1.049 129 K CA 1.581 57.557 56.287 -0.517 0.000 0.939 129 K CB -0.023 31.966 32.500 -0.851 0.000 0.717 129 K HN 0.252 nan 8.250 nan 0.000 0.438 130 Y N -0.825 119.445 120.300 -0.051 0.000 2.522 130 Y HA 0.134 4.684 4.550 -0.000 0.000 0.277 130 Y C 0.693 176.580 175.900 -0.022 0.000 1.104 130 Y CA -0.599 57.484 58.100 -0.029 0.000 1.260 130 Y CB 0.708 39.156 38.460 -0.020 0.000 1.151 130 Y HN 0.148 nan 8.280 nan 0.000 0.539 131 C N -1.027 118.327 119.300 0.091 0.000 2.783 131 C HA 0.422 4.882 4.460 -0.000 0.000 0.312 131 C C 0.633 175.632 174.990 0.014 0.000 1.182 131 C CA -1.775 57.278 59.018 0.057 0.000 1.432 131 C CB 1.689 29.466 27.740 0.062 0.000 1.933 131 C HN 0.557 nan 8.230 nan 0.000 0.473 132 K N 0.008 120.425 120.400 0.028 0.000 2.614 132 K HA -0.269 4.051 4.320 -0.000 0.000 0.226 132 K C 0.892 177.543 176.600 0.086 0.000 0.871 132 K CA 1.689 58.010 56.287 0.057 0.000 0.674 132 K CB -1.008 31.532 32.500 0.067 0.000 1.252 132 K HN 0.918 nan 8.250 nan 0.000 0.464 133 T N -0.518 114.068 114.554 0.053 0.000 2.766 133 T HA 0.259 4.609 4.350 -0.000 0.000 0.295 133 T C -0.627 174.073 174.700 -0.001 0.000 1.024 133 T CA -0.541 61.592 62.100 0.056 0.000 1.018 133 T CB 0.302 69.181 68.868 0.018 0.000 1.002 133 T HN 0.180 nan 8.240 nan 0.000 0.532 134 F N 3.271 123.030 119.950 -0.319 0.000 2.388 134 F HA 0.572 5.098 4.527 -0.000 0.000 0.358 134 F C -0.625 174.974 175.800 -0.334 0.000 1.122 134 F CA -1.659 55.986 58.000 -0.592 0.000 1.056 134 F CB 0.268 38.339 39.000 -1.550 0.000 1.155 134 F HN 0.362 nan 8.300 nan 0.000 0.461 135 I N 7.593 127.782 120.570 -0.635 0.000 2.331 135 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 135 I C -0.464 175.248 176.117 -0.674 0.000 0.998 135 I CA -0.486 60.509 61.300 -0.509 0.000 1.267 135 I CB 1.302 39.097 38.000 -0.341 0.000 1.386 135 I HN 0.430 nan 8.210 nan 0.000 0.476 136 I N 6.853 127.153 120.570 -0.451 0.000 2.411 136 I HA 0.305 4.475 4.170 -0.000 0.000 0.284 136 I C -0.370 175.614 176.117 -0.222 0.000 1.012 136 I CA -0.717 60.365 61.300 -0.362 0.000 1.119 136 I CB 1.797 39.656 38.000 -0.234 0.000 1.261 136 I HN 0.217 nan 8.210 nan 0.000 0.448 137 V N 7.220 127.004 119.914 -0.216 0.000 2.567 137 V HA 0.236 4.356 4.120 -0.000 0.000 0.289 137 V C 0.686 176.712 176.094 -0.115 0.000 1.049 137 V CA -0.193 62.011 62.300 -0.160 0.000 0.969 137 V CB 1.916 33.626 31.823 -0.188 0.000 0.995 137 V HN 0.611 nan 8.190 nan 0.000 0.471 138 V N 1.649 121.516 119.914 -0.078 0.000 3.219 138 V HA 0.036 4.155 4.120 -0.000 0.000 0.240 138 V C 1.042 177.112 176.094 -0.040 0.000 1.222 138 V CA 0.413 62.677 62.300 -0.060 0.000 1.181 138 V CB 0.362 32.164 31.823 -0.036 0.000 0.941 138 V HN 0.934 nan 8.190 nan 0.000 0.471 139 T N 3.125 117.665 114.554 -0.023 0.000 2.867 139 T HA -0.018 4.331 4.350 -0.000 0.000 0.290 139 T C 0.172 174.874 174.700 0.004 0.000 1.025 139 T CA 0.678 62.781 62.100 0.005 0.000 1.146 139 T CB -0.132 68.740 68.868 0.006 0.000 1.024 139 T HN 0.259 nan 8.240 nan 0.000 0.519 140 N N 3.658 122.380 118.700 0.037 0.000 2.495 140 N HA 0.341 5.080 4.740 -0.000 0.000 0.280 140 N C -2.485 173.049 175.510 0.039 0.000 1.168 140 N CA -1.912 51.167 53.050 0.048 0.000 0.978 140 N CB 0.889 39.431 38.487 0.092 0.000 1.191 140 N HN 0.337 nan 8.380 nan 0.000 0.497 141 P HA 0.026 nan 4.420 nan 0.000 0.276 141 P C 1.077 178.388 177.300 0.019 0.000 1.264 141 P CA -0.345 62.778 63.100 0.040 0.000 0.769 141 P CB 0.831 32.547 31.700 0.027 0.000 0.840 142 L N 4.726 125.965 121.223 0.026 0.000 1.965 142 L HA -0.259 4.081 4.340 -0.000 0.000 0.226 142 L C 1.861 178.716 176.870 -0.025 0.000 1.083 142 L CA 2.227 57.062 54.840 -0.010 0.000 0.790 142 L CB -1.094 40.958 42.059 -0.011 0.000 0.898 142 L HN 0.319 nan 8.230 nan 0.000 0.439 143 D N -1.162 119.245 120.400 0.012 0.000 2.149 143 D HA -0.251 4.389 4.640 -0.000 0.000 0.198 143 D C 2.316 178.628 176.300 0.021 0.000 0.990 143 D CA 1.663 55.685 54.000 0.036 0.000 0.839 143 D CB -0.666 40.173 40.800 0.066 0.000 0.948 143 D HN 0.613 nan 8.370 nan 0.000 0.460 144 C N 1.063 120.368 119.300 0.008 0.000 2.436 144 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 144 C C 2.725 177.692 174.990 -0.038 0.000 1.241 144 C CA 0.560 59.578 59.018 0.000 0.000 1.721 144 C CB -0.877 26.861 27.740 -0.004 0.000 2.043 144 C HN 0.234 nan 8.230 nan 0.000 0.472 145 M N 0.697 120.262 119.600 -0.059 0.000 2.213 145 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 145 M C 2.079 178.277 176.300 -0.171 0.000 1.062 145 M CA 1.333 56.577 55.300 -0.093 0.000 1.105 145 M CB -1.500 31.055 32.600 -0.075 0.000 1.385 145 M HN 0.350 nan 8.290 nan 0.000 0.417 146 V N 0.211 119.980 119.914 -0.241 0.000 2.407 146 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 146 V C 2.490 178.210 176.094 -0.624 0.000 1.055 146 V CA 1.653 63.655 62.300 -0.496 0.000 1.049 146 V CB -0.782 30.645 31.823 -0.660 0.000 0.662 146 V HN 0.479 nan 8.190 nan 0.000 0.455 147 K N 0.050 120.265 120.400 -0.308 0.000 2.025 147 K HA -0.128 4.191 4.320 -0.000 0.000 0.207 147 K C 2.100 178.671 176.600 -0.049 0.000 1.049 147 K CA 1.420 57.695 56.287 -0.020 0.000 0.933 147 K CB -0.138 32.480 32.500 0.196 0.000 0.714 147 K HN 0.326 nan 8.250 nan 0.000 0.438 148 V N 1.485 121.354 119.914 -0.075 0.000 2.332 148 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 148 V C 2.421 178.451 176.094 -0.106 0.000 1.055 148 V CA 1.993 64.249 62.300 -0.073 0.000 1.038 148 V CB -0.443 31.334 31.823 -0.076 0.000 0.651 148 V HN 0.452 nan 8.190 nan 0.000 0.450 149 M N -0.264 119.240 119.600 -0.160 0.000 2.132 149 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 149 M C 2.154 178.356 176.300 -0.165 0.000 1.065 149 M CA 1.950 57.144 55.300 -0.177 0.000 1.122 149 M CB -0.991 31.475 32.600 -0.224 0.000 1.365 149 M HN 0.440 nan 8.290 nan 0.000 0.411 150 C N 0.489 119.680 119.300 -0.182 0.000 2.432 150 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 150 C C 2.427 177.389 174.990 -0.046 0.000 1.249 150 C CA 1.717 60.681 59.018 -0.090 0.000 1.725 150 C CB -1.126 26.654 27.740 0.066 0.000 2.028 150 C HN 0.679 nan 8.230 nan 0.000 0.477 151 E N 0.255 120.440 120.200 -0.025 0.000 2.077 151 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 151 E C 2.357 178.925 176.600 -0.054 0.000 0.989 151 E CA 1.449 57.834 56.400 -0.024 0.000 0.800 151 E CB -0.227 29.469 29.700 -0.006 0.000 0.746 151 E HN 0.755 nan 8.360 nan 0.000 0.452 152 A N 0.870 123.645 122.820 -0.075 0.000 1.897 152 A HA -0.147 4.172 4.320 -0.000 0.000 0.215 152 A C 2.272 179.793 177.584 -0.105 0.000 1.181 152 A CA 1.666 53.648 52.037 -0.092 0.000 0.620 152 A CB -0.435 18.501 19.000 -0.108 0.000 0.821 152 A HN 0.321 nan 8.150 nan 0.000 0.443 153 S N -1.729 113.905 115.700 -0.110 0.000 2.436 153 S HA 0.308 4.778 4.470 -0.000 0.000 0.228 153 S C 1.622 176.166 174.600 -0.093 0.000 1.014 153 S CA 1.232 59.364 58.200 -0.114 0.000 0.950 153 S CB -0.564 62.562 63.200 -0.123 0.000 0.784 153 S HN 1.921 nan 8.310 nan 0.000 0.504 154 G N 1.191 109.944 108.800 -0.079 0.000 2.168 154 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 154 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 154 G C 0.245 175.109 174.900 -0.061 0.000 0.997 154 G CA 0.425 45.486 45.100 -0.066 0.000 0.708 154 G HN 1.581 nan 8.290 nan 0.000 0.520 155 V N -2.475 117.401 119.914 -0.063 0.000 3.003 155 V HA 0.713 4.833 4.120 -0.000 0.000 0.305 155 V C -1.059 175.008 176.094 -0.045 0.000 1.078 155 V CA -2.183 60.088 62.300 -0.048 0.000 1.083 155 V CB 0.563 32.355 31.823 -0.051 0.000 1.039 155 V HN 0.079 nan 8.190 nan 0.000 0.481 156 P HA 0.097 nan 4.420 nan 0.000 0.265 156 P C 1.172 178.448 177.300 -0.040 0.000 1.187 156 P CA 0.729 63.809 63.100 -0.034 0.000 0.766 156 P CB 0.399 32.101 31.700 0.003 0.000 0.820 157 T N -1.542 112.938 114.554 -0.122 0.000 2.929 157 T HA -0.177 4.173 4.350 -0.000 0.000 0.271 157 T C 1.176 175.902 174.700 0.043 0.000 1.085 157 T CA 1.249 63.247 62.100 -0.169 0.000 1.125 157 T CB -0.782 67.661 68.868 -0.709 0.000 0.874 157 T HN 0.485 nan 8.240 nan 0.000 0.494 158 N N 0.547 119.287 118.700 0.067 0.000 2.467 158 N HA -0.011 4.728 4.740 -0.000 0.000 0.184 158 N C 1.105 176.747 175.510 0.220 0.000 1.106 158 N CA 0.250 53.390 53.050 0.150 0.000 0.892 158 N CB -0.194 38.365 38.487 0.121 0.000 0.969 158 N HN 0.356 nan 8.380 nan 0.000 0.454 159 M N 0.722 120.420 119.600 0.163 0.000 2.475 159 M HA 0.389 4.869 4.480 -0.000 0.000 0.283 159 M C -0.052 176.228 176.300 -0.032 0.000 1.165 159 M CA -0.197 55.221 55.300 0.197 0.000 0.976 159 M CB -0.086 32.582 32.600 0.112 0.000 1.428 159 M HN 0.132 nan 8.290 nan 0.000 0.495 160 I N 0.632 121.171 120.570 -0.051 0.000 2.722 160 I HA 0.577 4.747 4.170 -0.000 0.000 0.295 160 I C -1.213 174.826 176.117 -0.129 0.000 1.161 160 I CA -0.460 60.690 61.300 -0.250 0.000 1.032 160 I CB 1.856 39.737 38.000 -0.197 0.000 1.244 160 I HN 0.362 nan 8.210 nan 0.000 0.421 161 C N 3.392 122.513 119.300 -0.298 0.000 3.332 161 C HA 1.003 5.463 4.460 -0.000 0.000 0.329 161 C C -0.161 174.712 174.990 -0.195 0.000 1.434 161 C CA -0.290 58.661 59.018 -0.111 0.000 1.314 161 C CB 0.904 28.647 27.740 0.006 0.000 1.664 161 C HN 1.068 nan 8.230 nan 0.000 0.457 162 G N 0.808 109.552 108.800 -0.093 0.000 2.542 162 G HA2 0.611 4.571 3.960 -0.000 0.000 0.311 162 G HA3 0.611 4.571 3.960 -0.000 0.000 0.311 162 G C -0.942 173.924 174.900 -0.058 0.000 1.298 162 G CA -0.418 44.618 45.100 -0.107 0.000 0.973 162 G HN 0.935 nan 8.290 nan 0.000 0.487 163 M N 2.547 122.104 119.600 -0.072 0.000 2.108 163 M HA 0.611 5.091 4.480 -0.000 0.000 0.354 163 M C 0.286 176.527 176.300 -0.099 0.000 1.229 163 M CA -0.326 54.941 55.300 -0.055 0.000 1.081 163 M CB 0.837 33.410 32.600 -0.045 0.000 1.606 163 M HN 0.773 nan 8.290 nan 0.000 0.467 164 A N 3.748 126.512 122.820 -0.093 0.000 1.461 164 A HA 0.060 4.380 4.320 -0.000 0.000 0.209 164 A C 1.518 179.065 177.584 -0.061 0.000 1.769 164 A CA 0.192 52.112 52.037 -0.194 0.000 1.456 164 A CB -0.622 18.245 19.000 -0.222 0.000 1.363 164 A HN 0.746 nan 8.150 nan 0.000 0.395 165 C N 0.773 120.082 119.300 0.015 0.000 2.410 165 C HA -0.068 4.392 4.460 -0.000 0.000 0.281 165 C C 2.616 177.637 174.990 0.051 0.000 1.318 165 C CA 1.741 60.794 59.018 0.058 0.000 1.776 165 C CB -1.261 26.514 27.740 0.058 0.000 1.942 165 C HN 0.686 nan 8.230 nan 0.000 0.508 166 M N -0.047 119.572 119.600 0.032 0.000 2.200 166 M HA -0.105 4.375 4.480 -0.000 0.000 0.265 166 M C 2.046 178.363 176.300 0.029 0.000 1.066 166 M CA 1.487 56.807 55.300 0.034 0.000 1.127 166 M CB -0.210 32.408 32.600 0.031 0.000 1.379 166 M HN 0.373 nan 8.290 nan 0.000 0.420 167 L N 0.811 122.045 121.223 0.017 0.000 2.027 167 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 167 L C 1.678 178.577 176.870 0.048 0.000 1.074 167 L CA 2.053 56.905 54.840 0.020 0.000 0.745 167 L CB -0.900 41.158 42.059 -0.001 0.000 0.898 167 L HN 0.275 nan 8.230 nan 0.000 0.433 168 D N -0.858 119.595 120.400 0.088 0.000 2.144 168 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 168 D C 2.202 178.560 176.300 0.097 0.000 0.978 168 D CA 1.495 55.557 54.000 0.105 0.000 0.833 168 D CB 0.001 40.883 40.800 0.136 0.000 0.961 168 D HN 0.369 nan 8.370 nan 0.000 0.470 169 S N 0.212 115.977 115.700 0.108 0.000 2.383 169 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 169 S C 2.086 176.738 174.600 0.087 0.000 1.026 169 S CA 1.028 59.322 58.200 0.157 0.000 0.981 169 S CB -0.355 62.911 63.200 0.110 0.000 0.818 169 S HN 0.389 nan 8.310 nan 0.000 0.472 170 G N 1.741 110.554 108.800 0.022 0.000 2.418 170 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.217 170 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.217 170 G C 1.494 176.322 174.900 -0.120 0.000 1.158 170 G CA 0.403 45.479 45.100 -0.039 0.000 0.771 170 G HN 0.388 nan 8.290 nan 0.000 0.545 171 R N -0.870 119.548 120.500 -0.136 0.000 2.070 171 R HA -0.034 4.305 4.340 -0.000 0.000 0.233 171 R C 2.289 178.290 176.300 -0.498 0.000 1.137 171 R CA 1.255 57.122 56.100 -0.388 0.000 0.945 171 R CB -0.638 29.531 30.300 -0.220 0.000 0.845 171 R HN 0.311 nan 8.270 nan 0.000 0.430 172 F N 2.053 121.840 119.950 -0.271 0.000 2.091 172 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 172 F C 2.028 177.752 175.800 -0.126 0.000 1.103 172 F CA 1.672 59.612 58.000 -0.099 0.000 1.228 172 F CB -0.385 38.605 39.000 -0.016 0.000 0.984 172 F HN -0.118 nan 8.300 nan 0.000 0.477 173 R N -0.597 119.861 120.500 -0.070 0.000 2.092 173 R HA -0.166 4.174 4.340 -0.000 0.000 0.231 173 R C 2.281 178.490 176.300 -0.152 0.000 1.119 173 R CA 1.346 57.343 56.100 -0.171 0.000 0.970 173 R CB -0.385 29.834 30.300 -0.134 0.000 0.864 173 R HN 0.093 nan 8.270 nan 0.000 0.440 174 R N 0.258 120.625 120.500 -0.222 0.000 2.081 174 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 174 R C 1.624 177.877 176.300 -0.079 0.000 1.131 174 R CA 1.638 57.616 56.100 -0.204 0.000 0.960 174 R CB -0.525 29.581 30.300 -0.322 0.000 0.856 174 R HN 0.216 nan 8.270 nan 0.000 0.436 175 Y N -0.547 119.770 120.300 0.027 0.000 2.200 175 Y HA -0.083 4.467 4.550 -0.000 0.000 0.290 175 Y C 2.362 178.286 175.900 0.039 0.000 1.137 175 Y CA 0.848 58.982 58.100 0.058 0.000 1.163 175 Y CB -0.969 37.557 38.460 0.110 0.000 0.988 175 Y HN -0.146 nan 8.280 nan 0.000 0.518 176 V N 0.095 120.092 119.914 0.138 0.000 2.343 176 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 176 V C 2.594 178.673 176.094 -0.024 0.000 1.051 176 V CA 1.703 64.010 62.300 0.012 0.000 1.036 176 V CB -1.454 30.279 31.823 -0.151 0.000 0.654 176 V HN 0.438 nan 8.190 nan 0.000 0.451 177 A N -0.068 122.728 122.820 -0.041 0.000 1.940 177 A HA -0.272 4.047 4.320 -0.000 0.000 0.219 177 A C 1.988 179.573 177.584 0.002 0.000 1.176 177 A CA 2.142 54.154 52.037 -0.042 0.000 0.631 177 A CB -0.604 18.366 19.000 -0.049 0.000 0.814 177 A HN 0.556 nan 8.150 nan 0.000 0.446 178 D N -0.045 120.383 120.400 0.045 0.000 2.117 178 D HA -0.011 4.629 4.640 -0.000 0.000 0.198 178 D C 2.231 178.565 176.300 0.056 0.000 0.982 178 D CA 1.452 55.489 54.000 0.063 0.000 0.828 178 D CB -0.462 40.404 40.800 0.110 0.000 0.967 178 D HN 0.427 nan 8.370 nan 0.000 0.464 179 A N 0.471 123.329 122.820 0.063 0.000 1.972 179 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 179 A C 2.209 179.813 177.584 0.035 0.000 1.169 179 A CA 0.893 52.962 52.037 0.053 0.000 0.635 179 A CB -0.504 18.532 19.000 0.061 0.000 0.810 179 A HN 0.231 nan 8.150 nan 0.000 0.446 180 L N -1.128 120.099 121.223 0.007 0.000 2.585 180 L HA 0.101 4.441 4.340 -0.000 0.000 0.226 180 L C 0.451 177.333 176.870 0.021 0.000 1.113 180 L CA 0.322 55.163 54.840 0.002 0.000 0.876 180 L CB -0.036 41.967 42.059 -0.093 0.000 1.072 180 L HN 0.266 nan 8.230 nan 0.000 0.468 181 S N 0.409 116.120 115.700 0.017 0.000 3.711 181 S HA -0.106 4.364 4.470 -0.000 0.000 0.374 181 S C -0.068 174.539 174.600 0.011 0.000 0.969 181 S CA 0.638 58.850 58.200 0.020 0.000 1.198 181 S CB -1.799 61.419 63.200 0.030 0.000 0.903 181 S HN 0.386 nan 8.310 nan 0.000 0.493 182 V N -2.307 117.602 119.914 -0.008 0.000 3.102 182 V HA 0.936 5.056 4.120 -0.000 0.000 0.312 182 V C 0.475 176.555 176.094 -0.023 0.000 1.135 182 V CA -0.642 61.650 62.300 -0.015 0.000 1.022 182 V CB 1.906 33.709 31.823 -0.034 0.000 1.056 182 V HN 0.408 nan 8.190 nan 0.000 0.436 183 S N 2.078 117.765 115.700 -0.022 0.000 2.562 183 S HA 0.339 4.809 4.470 -0.000 0.000 0.281 183 S C -1.026 173.549 174.600 -0.042 0.000 1.333 183 S CA -0.455 57.730 58.200 -0.026 0.000 1.052 183 S CB 0.907 64.095 63.200 -0.020 0.000 0.884 183 S HN 0.843 nan 8.310 nan 0.000 0.506 184 P HA -0.077 nan 4.420 nan 0.000 0.226 184 P C 1.253 178.518 177.300 -0.058 0.000 1.153 184 P CA 0.480 63.541 63.100 -0.064 0.000 0.777 184 P CB 0.056 31.716 31.700 -0.067 0.000 0.794 185 R N 1.686 122.160 120.500 -0.042 0.000 2.117 185 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 185 R C 1.228 177.505 176.300 -0.039 0.000 1.143 185 R CA 1.865 57.945 56.100 -0.034 0.000 0.968 185 R CB -1.458 28.827 30.300 -0.024 0.000 0.863 185 R HN 0.045 nan 8.270 nan 0.000 0.444 186 D N -0.249 120.124 120.400 -0.045 0.000 2.342 186 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 186 D C -0.622 175.630 176.300 -0.080 0.000 1.101 186 D CA 0.124 54.094 54.000 -0.049 0.000 0.837 186 D CB 0.587 41.366 40.800 -0.034 0.000 0.938 186 D HN -0.002 nan 8.370 nan 0.000 0.508 187 V N 1.537 121.392 119.914 -0.098 0.000 2.370 187 V HA 0.189 4.309 4.120 -0.000 0.000 0.283 187 V C -0.183 175.834 176.094 -0.128 0.000 1.023 187 V CA -0.693 61.522 62.300 -0.142 0.000 0.857 187 V CB 1.761 33.480 31.823 -0.174 0.000 0.985 187 V HN -0.141 nan 8.190 nan 0.000 0.443 188 Q N 3.648 123.374 119.800 -0.123 0.000 2.368 188 Q HA 0.753 5.093 4.340 -0.000 0.000 0.256 188 Q C -0.255 175.655 176.000 -0.150 0.000 0.980 188 Q CA 0.136 55.882 55.803 -0.094 0.000 0.887 188 Q CB 1.789 30.502 28.738 -0.042 0.000 1.221 188 Q HN 0.930 nan 8.270 nan 0.000 0.458 189 A N 2.219 124.924 122.820 -0.192 0.000 2.422 189 A HA 0.854 5.174 4.320 -0.000 0.000 0.302 189 A C -0.699 176.864 177.584 -0.035 0.000 1.041 189 A CA -0.590 51.242 52.037 -0.341 0.000 0.708 189 A CB 1.609 20.037 19.000 -0.954 0.000 1.257 189 A HN 0.504 nan 8.150 nan 0.000 0.414 190 T N 1.197 115.844 114.554 0.155 0.000 2.876 190 T HA 0.599 4.949 4.350 -0.000 0.000 0.289 190 T C -0.851 174.024 174.700 0.290 0.000 1.014 190 T CA -0.344 61.873 62.100 0.194 0.000 0.986 190 T CB 1.576 70.470 68.868 0.044 0.000 1.021 190 T HN 0.567 nan 8.240 nan 0.000 0.458 191 V N 4.709 124.730 119.914 0.179 0.000 2.495 191 V HA 0.642 4.762 4.120 -0.000 0.000 0.298 191 V C 0.020 176.142 176.094 0.047 0.000 1.031 191 V CA -0.809 61.541 62.300 0.083 0.000 0.871 191 V CB 1.163 33.015 31.823 0.049 0.000 0.988 191 V HN 0.811 nan 8.190 nan 0.000 0.432 192 I N 1.516 122.100 120.570 0.023 0.000 3.170 192 I HA 1.091 5.261 4.170 -0.000 0.000 0.312 192 I C 0.513 176.698 176.117 0.113 0.000 1.085 192 I CA -0.358 60.952 61.300 0.018 0.000 0.999 192 I CB 2.151 40.073 38.000 -0.130 0.000 1.233 192 I HN 0.906 nan 8.210 nan 0.000 0.467 193 G N 1.249 110.171 108.800 0.203 0.000 2.445 193 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.212 193 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.212 193 G C -0.493 174.463 174.900 0.093 0.000 1.217 193 G CA -0.105 45.110 45.100 0.191 0.000 1.002 193 G HN 0.952 nan 8.290 nan 0.000 0.574 194 T N -1.049 113.536 114.554 0.051 0.000 2.918 194 T HA 0.548 4.898 4.350 -0.000 0.000 0.286 194 T C -0.148 174.610 174.700 0.095 0.000 1.026 194 T CA -0.020 62.117 62.100 0.062 0.000 1.031 194 T CB 1.188 70.067 68.868 0.018 0.000 1.046 194 T HN 0.943 nan 8.240 nan 0.000 0.479 195 H N 1.637 120.715 119.070 0.014 0.000 3.291 195 H HA 0.534 5.090 4.556 -0.000 0.000 0.256 195 H C 0.459 175.797 175.328 0.017 0.000 1.315 195 H CA 1.370 57.427 56.048 0.016 0.000 1.521 195 H CB -0.662 29.112 29.762 0.020 0.000 1.621 195 H HN 0.879 nan 8.280 nan 0.000 0.498 196 G N 2.690 111.386 108.800 -0.172 0.000 2.341 196 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.299 196 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.299 196 G C -0.123 174.711 174.900 -0.110 0.000 1.274 196 G CA -0.364 44.651 45.100 -0.141 0.000 0.853 196 G HN 0.399 nan 8.290 nan 0.000 0.493 197 D N -0.529 119.830 120.400 -0.069 0.000 2.309 197 D HA -0.067 4.572 4.640 -0.000 0.000 0.212 197 D C 1.972 178.249 176.300 -0.038 0.000 0.968 197 D CA 0.960 54.930 54.000 -0.051 0.000 0.882 197 D CB 0.044 40.825 40.800 -0.032 0.000 0.918 197 D HN 0.235 nan 8.370 nan 0.000 0.503 198 C N 1.387 120.666 119.300 -0.034 0.000 2.500 198 C HA 0.048 4.508 4.460 -0.000 0.000 0.273 198 C C 1.585 176.568 174.990 -0.011 0.000 1.428 198 C CA -0.463 58.541 59.018 -0.022 0.000 1.766 198 C CB -1.303 26.421 27.740 -0.025 0.000 1.817 198 C HN 0.387 nan 8.230 nan 0.000 0.543 199 M N 0.139 119.727 119.600 -0.020 0.000 2.245 199 M HA 0.213 4.693 4.480 -0.000 0.000 0.312 199 M C -0.649 175.649 176.300 -0.003 0.000 1.070 199 M CA 1.111 56.410 55.300 -0.001 0.000 1.162 199 M CB 0.253 32.842 32.600 -0.018 0.000 1.448 199 M HN -0.096 nan 8.290 nan 0.000 0.446 200 V N 3.270 123.195 119.914 0.019 0.000 2.266 200 V HA 0.382 4.502 4.120 -0.000 0.000 0.271 200 V C -2.263 173.814 176.094 -0.029 0.000 1.032 200 V CA -1.453 60.856 62.300 0.016 0.000 0.806 200 V CB 0.500 32.373 31.823 0.083 0.000 1.052 200 V HN 0.730 nan 8.190 nan 0.000 0.449 201 P HA 0.257 nan 4.420 nan 0.000 0.282 201 P C -0.251 177.066 177.300 0.028 0.000 1.274 201 P CA -0.099 62.830 63.100 -0.284 0.000 0.770 201 P CB 1.037 32.150 31.700 -0.979 0.000 0.867 202 L N 4.276 125.664 121.223 0.275 0.000 2.384 202 L HA 0.051 4.391 4.340 -0.000 0.000 0.258 202 L C 1.903 179.033 176.870 0.434 0.000 1.266 202 L CA -0.419 54.610 54.840 0.316 0.000 1.162 202 L CB -0.212 41.990 42.059 0.238 0.000 1.375 202 L HN 0.169 nan 8.230 nan 0.000 0.420 203 V N 1.309 121.461 119.914 0.397 0.000 2.380 203 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 203 V C 2.633 178.856 176.094 0.214 0.000 1.063 203 V CA 2.031 64.550 62.300 0.365 0.000 1.055 203 V CB -0.624 31.357 31.823 0.264 0.000 0.657 203 V HN 0.813 nan 8.190 nan 0.000 0.455 204 R N -1.235 119.378 120.500 0.188 0.000 2.115 204 R HA -0.159 4.180 4.340 -0.000 0.000 0.230 204 R C 2.117 178.420 176.300 0.005 0.000 1.111 204 R CA 1.593 57.738 56.100 0.074 0.000 0.976 204 R CB -0.210 30.107 30.300 0.028 0.000 0.870 204 R HN 0.564 nan 8.270 nan 0.000 0.445 205 Y N 0.458 120.793 120.300 0.058 0.000 2.544 205 Y HA 0.136 4.685 4.550 -0.000 0.000 0.286 205 Y C 0.543 176.439 175.900 -0.008 0.000 1.141 205 Y CA -0.121 57.998 58.100 0.032 0.000 1.299 205 Y CB 0.206 38.692 38.460 0.043 0.000 1.030 205 Y HN -0.045 nan 8.280 nan 0.000 0.543 206 I N 1.746 122.369 120.570 0.088 0.000 2.826 206 I HA -0.100 4.070 4.170 -0.000 0.000 0.295 206 I C 0.583 176.666 176.117 -0.056 0.000 1.213 206 I CA 0.836 62.099 61.300 -0.062 0.000 1.436 206 I CB 0.118 38.028 38.000 -0.150 0.000 1.348 206 I HN 0.120 nan 8.210 nan 0.000 0.570 207 T N 2.157 116.661 114.554 -0.083 0.000 2.906 207 T HA 0.547 4.897 4.350 -0.000 0.000 0.295 207 T C 0.186 174.804 174.700 -0.136 0.000 1.061 207 T CA -0.825 61.235 62.100 -0.067 0.000 1.000 207 T CB 2.209 71.073 68.868 -0.006 0.000 1.103 207 T HN 0.191 nan 8.240 nan 0.000 0.486 208 V N 0.719 120.546 119.914 -0.145 0.000 3.307 208 V HA 0.234 4.354 4.120 -0.000 0.000 0.244 208 V C -1.208 174.866 176.094 -0.033 0.000 1.196 208 V CA -0.106 62.087 62.300 -0.177 0.000 1.132 208 V CB -0.936 30.655 31.823 -0.387 0.000 0.875 208 V HN 0.702 nan 8.190 nan 0.000 0.468 209 P HA 0.136 nan 4.420 nan 0.000 0.335 209 P C 0.628 178.045 177.300 0.194 0.000 1.379 209 P CA 0.010 63.168 63.100 0.096 0.000 0.794 209 P CB 0.084 31.814 31.700 0.050 0.000 1.849 210 Q N -2.057 117.818 119.800 0.124 0.000 1.931 210 Q HA -0.345 3.995 4.340 -0.000 0.000 0.157 210 Q C 1.621 177.674 176.000 0.089 0.000 2.289 210 Q CA 2.564 58.419 55.803 0.087 0.000 1.078 210 Q CB -1.816 26.946 28.738 0.040 0.000 1.101 210 Q HN 0.290 nan 8.270 nan 0.000 0.694 211 K N -0.165 120.290 120.400 0.092 0.000 2.148 211 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 211 K C 1.423 177.977 176.600 -0.076 0.000 1.050 211 K CA 1.483 57.758 56.287 -0.020 0.000 0.942 211 K CB -0.411 32.027 32.500 -0.104 0.000 0.724 211 K HN 0.313 nan 8.250 nan 0.000 0.446 212 F N 0.305 120.255 119.950 -0.001 0.000 2.234 212 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 212 F C 1.821 177.625 175.800 0.006 0.000 1.087 212 F CA 0.905 58.906 58.000 0.002 0.000 1.340 212 F CB -0.181 38.819 39.000 0.001 0.000 1.031 212 F HN -0.042 nan 8.300 nan 0.000 0.500 213 I N -0.210 120.461 120.570 0.169 0.000 2.233 213 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 213 I C 2.496 178.644 176.117 0.051 0.000 1.093 213 I CA 1.212 62.571 61.300 0.100 0.000 1.380 213 I CB -0.443 37.606 38.000 0.082 0.000 1.067 213 I HN 0.007 nan 8.210 nan 0.000 0.413 214 K N 0.866 121.283 120.400 0.028 0.000 2.103 214 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 214 K C 1.072 177.664 176.600 -0.014 0.000 1.048 214 K CA 1.732 58.019 56.287 0.001 0.000 0.930 214 K CB -0.001 32.490 32.500 -0.014 0.000 0.716 214 K HN 0.227 nan 8.250 nan 0.000 0.444 215 D N 0.219 120.598 120.400 -0.035 0.000 2.349 215 D HA 0.097 4.737 4.640 -0.000 0.000 0.224 215 D C 0.693 176.987 176.300 -0.010 0.000 1.029 215 D CA 0.913 54.884 54.000 -0.049 0.000 0.879 215 D CB 0.220 40.948 40.800 -0.121 0.000 0.906 215 D HN 0.485 nan 8.370 nan 0.000 0.528 219 V N 0.988 120.970 119.914 0.113 0.000 3.147 219 V HA 0.827 4.947 4.120 -0.000 0.000 0.306 219 V C -0.683 175.458 176.094 0.078 0.000 1.209 219 V CA 0.554 62.907 62.300 0.088 0.000 1.023 219 V CB 2.476 34.351 31.823 0.086 0.000 1.059 219 V HN 0.617 nan 8.190 nan 0.000 0.435 220 T N 0.567 115.159 114.554 0.063 0.000 2.952 220 T HA 0.500 4.849 4.350 -0.000 0.000 0.286 220 T C 0.658 175.393 174.700 0.059 0.000 1.024 220 T CA -0.352 61.781 62.100 0.056 0.000 1.029 220 T CB 1.691 70.585 68.868 0.043 0.000 1.094 220 T HN 0.623 nan 8.240 nan 0.000 0.515 221 E N 0.572 120.805 120.200 0.054 0.000 2.085 221 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 221 E C 1.909 178.543 176.600 0.057 0.000 0.994 221 E CA 1.364 57.798 56.400 0.058 0.000 0.801 221 E CB -0.246 29.483 29.700 0.048 0.000 0.743 221 E HN 0.821 nan 8.360 nan 0.000 0.453 222 K N 0.504 120.931 120.400 0.045 0.000 2.097 222 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 222 K C 1.442 178.068 176.600 0.044 0.000 1.049 222 K CA 0.664 56.974 56.287 0.039 0.000 0.933 222 K CB 0.019 32.535 32.500 0.027 0.000 0.717 222 K HN 0.069 nan 8.250 nan 0.000 0.442 226 E N 1.341 121.600 120.200 0.100 0.000 2.152 226 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 226 E C 1.412 178.046 176.600 0.057 0.000 0.983 226 E CA 1.374 57.819 56.400 0.074 0.000 0.818 226 E CB 0.159 29.890 29.700 0.052 0.000 0.758 226 E HN 0.454 nan 8.360 nan 0.000 0.467 227 E N 0.600 120.831 120.200 0.051 0.000 2.106 227 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 227 E C 2.052 178.684 176.600 0.053 0.000 0.984 227 E CA 0.706 57.121 56.400 0.025 0.000 0.806 227 E CB -0.010 29.692 29.700 0.004 0.000 0.750 227 E HN 0.267 nan 8.360 nan 0.000 0.458 228 I N 1.076 121.714 120.570 0.115 0.000 2.252 228 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 228 I C 2.515 178.750 176.117 0.196 0.000 1.102 228 I CA 0.830 62.253 61.300 0.205 0.000 1.385 228 I CB -0.234 37.956 38.000 0.315 0.000 1.064 228 I HN 0.089 nan 8.210 nan 0.000 0.414 229 A N 0.423 123.307 122.820 0.107 0.000 1.902 229 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 229 A C 2.203 179.747 177.584 -0.066 0.000 1.181 229 A CA 2.154 54.125 52.037 -0.110 0.000 0.623 229 A CB -0.549 18.405 19.000 -0.077 0.000 0.818 229 A HN 0.420 nan 8.150 nan 0.000 0.443 230 E N -0.506 119.695 120.200 0.002 0.000 2.072 230 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 230 E C 1.793 178.427 176.600 0.057 0.000 0.985 230 E CA 1.796 58.199 56.400 0.006 0.000 0.801 230 E CB -0.606 29.094 29.700 -0.001 0.000 0.750 230 E HN 0.817 nan 8.360 nan 0.000 0.452 231 H N -1.146 117.885 119.070 -0.065 0.000 2.352 231 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 231 H C 1.542 176.891 175.328 0.036 0.000 1.097 231 H CA 1.661 57.645 56.048 -0.106 0.000 1.311 231 H CB 0.210 29.767 29.762 -0.342 0.000 1.377 231 H HN 0.212 nan 8.280 nan 0.000 0.504 232 T N 0.809 115.469 114.554 0.178 0.000 2.684 232 T HA -0.148 4.201 4.350 -0.000 0.000 0.267 232 T C 1.855 176.574 174.700 0.032 0.000 1.036 232 T CA 1.613 63.788 62.100 0.125 0.000 1.148 232 T CB -0.118 68.710 68.868 -0.067 0.000 0.863 232 T HN 0.394 nan 8.240 nan 0.000 0.436 233 K N 0.900 121.291 120.400 -0.016 0.000 2.103 233 K HA -0.058 4.261 4.320 -0.000 0.000 0.207 233 K C 2.085 178.674 176.600 -0.019 0.000 1.048 233 K CA 1.384 57.646 56.287 -0.041 0.000 0.930 233 K CB -0.243 32.228 32.500 -0.048 0.000 0.716 233 K HN 0.418 nan 8.250 nan 0.000 0.444 234 V N -2.691 117.245 119.914 0.036 0.000 3.444 234 V HA 0.154 4.274 4.120 -0.000 0.000 0.308 234 V C 1.435 177.582 176.094 0.087 0.000 1.371 234 V CA 0.176 62.502 62.300 0.044 0.000 1.141 234 V CB 0.691 32.540 31.823 0.043 0.000 1.037 234 V HN 0.006 nan 8.190 nan 0.000 0.433 235 S N 2.123 117.887 115.700 0.107 0.000 2.382 235 S HA -0.051 4.418 4.470 -0.000 0.000 0.228 235 S C 2.037 176.693 174.600 0.093 0.000 1.027 235 S CA 1.929 60.205 58.200 0.126 0.000 0.991 235 S CB -0.550 62.721 63.200 0.117 0.000 0.823 235 S HN 0.822 nan 8.310 nan 0.000 0.469 236 G N 1.132 109.971 108.800 0.064 0.000 2.421 236 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 236 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 236 G C 1.438 176.372 174.900 0.058 0.000 1.171 236 G CA 0.913 46.056 45.100 0.072 0.000 0.775 236 G HN 0.561 nan 8.290 nan 0.000 0.543 237 G N 0.302 109.124 108.800 0.038 0.000 2.408 237 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.217 237 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.217 237 G C 1.514 176.437 174.900 0.039 0.000 1.150 237 G CA 1.142 46.260 45.100 0.029 0.000 0.776 237 G HN 0.550 nan 8.290 nan 0.000 0.542 238 E N 0.129 120.364 120.200 0.058 0.000 2.085 238 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 238 E C 2.394 179.032 176.600 0.063 0.000 0.994 238 E CA 0.824 57.264 56.400 0.067 0.000 0.801 238 E CB -0.203 29.566 29.700 0.116 0.000 0.743 238 E HN 0.511 nan 8.360 nan 0.000 0.453 239 I N 0.361 120.972 120.570 0.068 0.000 2.252 239 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 239 I C 2.416 178.562 176.117 0.048 0.000 1.102 239 I CA 0.496 61.831 61.300 0.058 0.000 1.385 239 I CB -0.109 37.922 38.000 0.052 0.000 1.064 239 I HN 0.067 nan 8.210 nan 0.000 0.414 240 V N 0.578 120.519 119.914 0.046 0.000 2.324 240 V HA -0.267 3.852 4.120 -0.000 0.000 0.250 240 V C 1.591 177.700 176.094 0.025 0.000 1.060 240 V CA 1.492 63.814 62.300 0.037 0.000 1.042 240 V CB -0.676 31.164 31.823 0.029 0.000 0.650 240 V HN 0.329 nan 8.190 nan 0.000 0.450 241 R N 0.217 120.730 120.500 0.022 0.000 3.572 241 R HA 0.125 4.465 4.340 -0.000 0.000 0.186 241 R C 1.122 177.434 176.300 0.019 0.000 1.727 241 R CA 0.457 56.565 56.100 0.013 0.000 1.267 241 R CB -0.330 29.977 30.300 0.010 0.000 1.318 241 R HN 0.518 nan 8.270 nan 0.000 0.718 242 G N -0.138 108.676 108.800 0.023 0.000 2.775 242 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.198 242 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.198 242 G C -0.071 174.831 174.900 0.004 0.000 1.121 242 G CA 0.135 45.240 45.100 0.010 0.000 0.686 242 G HN 0.303 nan 8.290 nan 0.000 0.782 243 Q N 0.279 120.088 119.800 0.014 0.000 2.331 243 Q HA 0.533 4.873 4.340 -0.000 0.000 0.272 243 Q C 0.240 176.254 176.000 0.022 0.000 1.062 243 Q CA 0.312 56.118 55.803 0.006 0.000 0.806 243 Q CB 1.956 30.694 28.738 -0.001 0.000 1.312 243 Q HN 0.915 nan 8.270 nan 0.000 0.431 244 G N 2.040 110.848 108.800 0.014 0.000 2.750 244 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.228 244 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.228 244 G C -0.571 174.368 174.900 0.065 0.000 1.367 244 G CA 0.002 45.121 45.100 0.033 0.000 0.871 244 G HN 1.189 nan 8.290 nan 0.000 0.560 245 S N -1.119 114.642 115.700 0.102 0.000 2.851 245 S HA 0.942 5.412 4.470 -0.000 0.000 0.313 245 S C 0.453 175.152 174.600 0.165 0.000 1.163 245 S CA 0.467 58.733 58.200 0.110 0.000 0.850 245 S CB 1.196 64.451 63.200 0.092 0.000 1.245 245 S HN 2.588 nan 8.310 nan 0.000 0.558 246 A N 0.328 123.201 122.820 0.088 0.000 2.520 246 A HA 0.483 4.802 4.320 -0.000 0.000 0.235 246 A C 0.149 177.772 177.584 0.064 0.000 1.065 246 A CA 0.502 52.537 52.037 -0.004 0.000 0.764 246 A CB -0.794 18.212 19.000 0.009 0.000 1.002 246 A HN 1.620 nan 8.150 nan 0.000 0.502 247 Y N -2.093 118.134 120.300 -0.123 0.000 2.449 247 Y HA 0.201 4.751 4.550 -0.000 0.000 0.283 247 Y C 1.405 177.229 175.900 -0.127 0.000 1.079 247 Y CA -0.149 57.855 58.100 -0.160 0.000 1.099 247 Y CB -0.373 37.938 38.460 -0.247 0.000 1.354 247 Y HN 0.495 nan 8.280 nan 0.000 0.569 248 Y N 1.636 121.846 120.300 -0.151 0.000 2.163 248 Y HA -0.046 4.504 4.550 -0.000 0.000 0.288 248 Y C 2.764 178.667 175.900 0.005 0.000 1.136 248 Y CA 1.581 59.663 58.100 -0.030 0.000 1.147 248 Y CB -0.264 38.129 38.460 -0.112 0.000 0.987 248 Y HN 0.293 nan 8.280 nan 0.000 0.509 249 A N -0.150 122.747 122.820 0.128 0.000 1.930 249 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 249 A C -0.432 177.188 177.584 0.060 0.000 1.176 249 A CA 0.965 53.047 52.037 0.076 0.000 0.632 249 A CB -1.595 17.426 19.000 0.035 0.000 0.819 249 A HN 0.248 nan 8.150 nan 0.000 0.445 250 P HA -0.098 nan 4.420 nan 0.000 0.216 250 P C 1.810 179.144 177.300 0.055 0.000 1.153 250 P CA 1.903 65.026 63.100 0.037 0.000 0.848 250 P CB -0.046 31.677 31.700 0.039 0.000 0.787 251 A N 0.142 123.016 122.820 0.091 0.000 1.877 251 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 251 A C 2.326 179.967 177.584 0.095 0.000 1.186 251 A CA 2.187 54.286 52.037 0.103 0.000 0.620 251 A CB -1.673 17.418 19.000 0.153 0.000 0.822 251 A HN 0.176 nan 8.150 nan 0.000 0.443 252 A N -0.540 122.342 122.820 0.102 0.000 1.940 252 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 252 A C 2.432 180.051 177.584 0.059 0.000 1.176 252 A CA 2.152 54.236 52.037 0.078 0.000 0.631 252 A CB -0.817 18.224 19.000 0.069 0.000 0.814 252 A HN 0.466 nan 8.150 nan 0.000 0.446 253 S N -0.149 115.582 115.700 0.051 0.000 2.355 253 S HA -0.019 4.450 4.470 -0.000 0.000 0.222 253 S C 2.341 176.969 174.600 0.048 0.000 1.031 253 S CA 1.184 59.408 58.200 0.040 0.000 0.993 253 S CB -0.497 62.718 63.200 0.024 0.000 0.859 253 S HN 0.809 nan 8.310 nan 0.000 0.453 254 A N 0.994 123.842 122.820 0.046 0.000 1.933 254 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 254 A C 2.308 179.937 177.584 0.075 0.000 1.175 254 A CA 1.357 53.423 52.037 0.049 0.000 0.628 254 A CB -0.787 18.233 19.000 0.032 0.000 0.814 254 A HN 0.344 nan 8.150 nan 0.000 0.444 255 V N -0.305 119.654 119.914 0.075 0.000 2.548 255 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 255 V C 2.991 179.136 176.094 0.085 0.000 1.055 255 V CA 1.625 63.975 62.300 0.083 0.000 1.065 255 V CB -0.985 30.882 31.823 0.074 0.000 0.681 255 V HN 0.605 nan 8.190 nan 0.000 0.462 256 A N -0.444 122.419 122.820 0.072 0.000 1.933 256 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 256 A C 2.225 179.865 177.584 0.093 0.000 1.175 256 A CA 2.103 54.180 52.037 0.067 0.000 0.628 256 A CB -0.439 18.591 19.000 0.051 0.000 0.814 256 A HN 0.489 nan 8.150 nan 0.000 0.444 257 M N -0.549 119.121 119.600 0.116 0.000 2.086 257 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 257 M C 2.525 178.977 176.300 0.253 0.000 1.067 257 M CA 1.497 56.902 55.300 0.176 0.000 1.116 257 M CB -0.380 32.326 32.600 0.177 0.000 1.348 257 M HN 0.460 nan 8.290 nan 0.000 0.407 258 A N -0.292 122.672 122.820 0.240 0.000 1.933 258 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 258 A C 2.181 179.906 177.584 0.235 0.000 1.175 258 A CA 2.146 54.364 52.037 0.303 0.000 0.628 258 A CB -1.119 18.017 19.000 0.226 0.000 0.814 258 A HN 0.467 nan 8.150 nan 0.000 0.444 259 T N -0.711 113.927 114.554 0.140 0.000 2.821 259 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 259 T C 2.228 176.953 174.700 0.043 0.000 1.046 259 T CA 1.589 63.734 62.100 0.076 0.000 1.139 259 T CB -0.271 68.627 68.868 0.050 0.000 0.871 259 T HN 0.497 nan 8.240 nan 0.000 0.454 260 S N 0.379 116.117 115.700 0.063 0.000 2.399 260 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 260 S C 1.681 176.269 174.600 -0.020 0.000 1.022 260 S CA 0.809 59.024 58.200 0.024 0.000 0.983 260 S CB -0.450 62.780 63.200 0.050 0.000 0.803 260 S HN 0.496 nan 8.310 nan 0.000 0.480 261 F N 2.026 121.885 119.950 -0.152 0.000 2.098 261 F HA 0.130 4.657 4.527 -0.000 0.000 0.294 261 F C 1.724 177.412 175.800 -0.187 0.000 1.107 261 F CA 1.328 59.135 58.000 -0.323 0.000 1.234 261 F CB -0.625 37.971 39.000 -0.673 0.000 1.002 261 F HN 0.147 nan 8.300 nan 0.000 0.472 262 L N 0.419 121.449 121.223 -0.322 0.000 2.187 262 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 262 L C 1.227 177.918 176.870 -0.298 0.000 1.100 262 L CA 1.279 55.902 54.840 -0.363 0.000 0.765 262 L CB -0.638 41.387 42.059 -0.056 0.000 0.904 262 L HN 0.270 nan 8.230 nan 0.000 0.437 263 N N -0.648 117.929 118.700 -0.203 0.000 2.204 263 N HA -0.018 4.722 4.740 -0.000 0.000 0.219 263 N C -0.231 175.190 175.510 -0.148 0.000 1.151 263 N CA 0.097 53.059 53.050 -0.147 0.000 0.867 263 N CB 0.379 38.818 38.487 -0.080 0.000 1.043 263 N HN 0.093 nan 8.380 nan 0.000 0.516 264 D N 1.876 122.150 120.400 -0.210 0.000 2.740 264 D HA -0.182 4.458 4.640 -0.000 0.000 0.231 264 D C 0.631 176.875 176.300 -0.093 0.000 1.194 264 D CA 0.702 54.603 54.000 -0.166 0.000 0.673 264 D CB -0.795 39.911 40.800 -0.156 0.000 0.995 264 D HN 0.402 nan 8.370 nan 0.000 0.411 265 E N 0.710 120.868 120.200 -0.070 0.000 2.230 265 E HA -0.038 4.311 4.350 -0.000 0.000 0.192 265 E C 0.726 177.312 176.600 -0.023 0.000 0.987 265 E CA 0.601 56.978 56.400 -0.038 0.000 0.841 265 E CB 0.072 29.759 29.700 -0.022 0.000 0.783 265 E HN 0.462 nan 8.360 nan 0.000 0.481 266 K N 0.873 121.261 120.400 -0.020 0.000 3.161 266 K HA -0.148 4.172 4.320 -0.000 0.000 0.270 266 K C -0.459 176.147 176.600 0.009 0.000 1.115 266 K CA 0.152 56.438 56.287 -0.003 0.000 0.789 266 K CB -1.021 31.475 32.500 -0.007 0.000 1.256 266 K HN 0.017 nan 8.250 nan 0.000 0.492 267 R N 0.460 120.969 120.500 0.016 0.000 2.641 267 R HA 0.230 4.569 4.340 -0.000 0.000 0.269 267 R C 0.333 176.653 176.300 0.033 0.000 1.074 267 R CA -0.298 55.815 56.100 0.023 0.000 1.133 267 R CB 0.733 31.050 30.300 0.029 0.000 1.029 267 R HN 0.010 nan 8.270 nan 0.000 0.488 268 V N 5.055 124.987 119.914 0.030 0.000 2.333 268 V HA 0.401 4.521 4.120 -0.000 0.000 0.274 268 V C 0.314 176.429 176.094 0.036 0.000 1.028 268 V CA -0.279 62.041 62.300 0.034 0.000 0.851 268 V CB 0.751 32.589 31.823 0.025 0.000 1.000 268 V HN 0.506 nan 8.190 nan 0.000 0.456 269 I N 6.985 127.584 120.570 0.049 0.000 2.534 269 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 269 I C -2.710 173.440 176.117 0.056 0.000 1.077 269 I CA -2.077 59.254 61.300 0.052 0.000 1.051 269 I CB 3.177 41.216 38.000 0.066 0.000 1.234 269 I HN 0.402 nan 8.210 nan 0.000 0.425 270 P HA 0.189 nan 4.420 nan 0.000 0.271 270 P C -1.038 176.294 177.300 0.053 0.000 1.220 270 P CA -0.197 62.928 63.100 0.042 0.000 0.768 270 P CB 0.424 32.145 31.700 0.035 0.000 0.848 271 C N -0.321 119.017 119.300 0.063 0.000 3.292 271 C HA 0.585 5.045 4.460 -0.000 0.000 0.338 271 C C -0.054 174.989 174.990 0.088 0.000 1.323 271 C CA -0.973 58.085 59.018 0.067 0.000 1.232 271 C CB 1.113 28.901 27.740 0.080 0.000 1.517 271 C HN 0.461 nan 8.230 nan 0.000 0.470 272 S N 0.959 116.711 115.700 0.087 0.000 2.443 272 S HA 0.542 5.012 4.470 -0.000 0.000 0.284 272 S C 0.014 174.771 174.600 0.262 0.000 1.206 272 S CA 0.132 58.419 58.200 0.144 0.000 1.074 272 S CB -0.875 62.383 63.200 0.098 0.000 0.963 272 S HN 1.974 nan 8.310 nan 0.000 0.501 273 V N 3.996 124.079 119.914 0.282 0.000 3.074 273 V HA 0.608 4.727 4.120 -0.000 0.000 0.314 273 V C -0.747 175.400 176.094 0.089 0.000 1.117 273 V CA -1.382 61.107 62.300 0.315 0.000 1.014 273 V CB 1.061 32.996 31.823 0.186 0.000 1.057 273 V HN 0.722 nan 8.190 nan 0.000 0.438 274 Y N 1.668 121.807 120.300 -0.269 0.000 2.496 274 Y HA 0.517 5.067 4.550 -0.000 0.000 0.334 274 Y C 0.155 175.864 175.900 -0.319 0.000 1.080 274 Y CA -0.292 57.345 58.100 -0.771 0.000 1.355 274 Y CB 0.283 38.348 38.460 -0.658 0.000 1.193 274 Y HN 0.900 nan 8.280 nan 0.000 0.523 275 C N 6.204 124.970 119.300 -0.889 0.000 2.355 275 C HA 0.422 4.882 4.460 -0.000 0.000 0.332 275 C C -0.505 174.087 174.990 -0.664 0.000 1.255 275 C CA -0.971 57.735 59.018 -0.520 0.000 1.792 275 C CB 0.091 27.673 27.740 -0.263 0.000 2.300 275 C HN 0.946 nan 8.230 nan 0.000 0.515 276 N N 1.382 119.898 118.700 -0.307 0.000 2.722 276 N HA 0.476 5.215 4.740 -0.000 0.000 0.242 276 N C 0.334 175.800 175.510 -0.072 0.000 1.398 276 N CA 0.022 52.961 53.050 -0.184 0.000 0.755 276 N CB 1.051 39.509 38.487 -0.048 0.000 1.268 276 N HN 1.015 nan 8.380 nan 0.000 0.522 277 G N 1.385 110.150 108.800 -0.060 0.000 2.436 277 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.204 277 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.204 277 G C -0.238 174.658 174.900 -0.007 0.000 1.026 277 G CA -0.509 44.576 45.100 -0.024 0.000 0.658 277 G HN 0.481 nan 8.290 nan 0.000 0.499 278 E N 0.257 120.463 120.200 0.010 0.000 2.414 278 E HA 0.463 4.813 4.350 -0.000 0.000 0.263 278 E C 0.521 177.229 176.600 0.180 0.000 1.000 278 E CA 0.137 56.553 56.400 0.026 0.000 0.914 278 E CB -0.106 29.670 29.700 0.126 0.000 0.948 278 E HN 0.551 nan 8.360 nan 0.000 0.444 279 Y N 1.103 121.410 120.300 0.010 0.000 4.705 279 Y HA -0.313 4.237 4.550 -0.000 0.000 0.226 279 Y C 1.386 177.329 175.900 0.072 0.000 1.039 279 Y CA 0.960 59.095 58.100 0.059 0.000 1.968 279 Y CB -1.854 36.693 38.460 0.145 0.000 1.614 279 Y HN 0.891 nan 8.280 nan 0.000 0.619 280 G N -0.423 108.449 108.800 0.120 0.000 2.148 280 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 280 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 280 G C 0.008 174.943 174.900 0.058 0.000 0.981 280 G CA 0.206 45.350 45.100 0.072 0.000 0.670 280 G HN 0.461 nan 8.290 nan 0.000 0.528 281 L N 0.045 121.310 121.223 0.070 0.000 2.334 281 L HA 0.646 4.986 4.340 -0.000 0.000 0.277 281 L C 0.305 177.128 176.870 -0.079 0.000 1.075 281 L CA -0.670 54.170 54.840 0.001 0.000 0.804 281 L CB 1.313 43.380 42.059 0.013 0.000 1.174 281 L HN -0.083 nan 8.230 nan 0.000 0.438 282 K N 1.711 122.047 120.400 -0.107 0.000 2.426 282 K HA 0.356 4.676 4.320 -0.000 0.000 0.251 282 K C -0.959 175.531 176.600 -0.184 0.000 0.941 282 K CA -0.935 55.263 56.287 -0.149 0.000 0.808 282 K CB 2.202 34.660 32.500 -0.070 0.000 1.265 282 K HN 0.619 nan 8.250 nan 0.000 0.432 286 F N 1.837 121.784 119.950 -0.005 0.000 2.480 286 F HA 0.908 5.435 4.527 -0.000 0.000 0.329 286 F C -0.275 175.519 175.800 -0.010 0.000 1.091 286 F CA -0.591 57.420 58.000 0.017 0.000 0.972 286 F CB 1.995 41.027 39.000 0.053 0.000 1.150 286 F HN 0.633 nan 8.300 nan 0.000 0.467 287 I N 0.244 120.904 120.570 0.151 0.000 2.984 287 I HA 0.559 4.729 4.170 -0.000 0.000 0.303 287 I C -0.469 175.712 176.117 0.107 0.000 1.381 287 I CA -0.782 60.575 61.300 0.095 0.000 0.988 287 I CB 2.126 40.138 38.000 0.019 0.000 1.307 287 I HN 0.605 nan 8.210 nan 0.000 0.460 288 G N 5.922 114.782 108.800 0.101 0.000 2.346 288 G HA2 0.504 4.464 3.960 -0.000 0.000 0.275 288 G HA3 0.504 4.464 3.960 -0.000 0.000 0.275 288 G C -0.976 173.950 174.900 0.043 0.000 1.190 288 G CA 0.065 45.215 45.100 0.084 0.000 1.015 288 G HN 0.471 nan 8.290 nan 0.000 0.441 289 L N 3.511 124.744 121.223 0.016 0.000 2.479 289 L HA 0.493 4.833 4.340 -0.000 0.000 0.255 289 L C -2.292 174.583 176.870 0.008 0.000 1.026 289 L CA -2.401 52.410 54.840 -0.049 0.000 0.842 289 L CB 3.390 45.404 42.059 -0.076 0.000 1.444 289 L HN 0.280 nan 8.230 nan 0.000 0.409 290 P HA 0.275 nan 4.420 nan 0.000 0.276 290 P C -1.326 176.007 177.300 0.054 0.000 1.235 290 P CA 0.017 63.131 63.100 0.024 0.000 0.772 290 P CB 1.478 33.179 31.700 0.001 0.000 0.871 291 A N 3.377 126.235 122.820 0.064 0.000 2.566 291 A HA 0.624 4.944 4.320 -0.000 0.000 0.292 291 A C -1.112 176.515 177.584 0.073 0.000 1.112 291 A CA -0.674 51.410 52.037 0.080 0.000 0.707 291 A CB 1.507 20.571 19.000 0.107 0.000 1.302 291 A HN 0.280 nan 8.150 nan 0.000 0.409 292 V N 1.615 121.572 119.914 0.072 0.000 2.398 292 V HA 0.418 4.537 4.120 -0.000 0.000 0.286 292 V C -0.482 175.656 176.094 0.073 0.000 1.026 292 V CA -0.106 62.230 62.300 0.059 0.000 0.868 292 V CB 1.095 32.944 31.823 0.044 0.000 0.982 292 V HN 0.622 nan 8.190 nan 0.000 0.443 293 I N 4.545 125.155 120.570 0.067 0.000 2.355 293 I HA 0.697 4.867 4.170 -0.000 0.000 0.288 293 I C 0.703 176.828 176.117 0.014 0.000 0.999 293 I CA 0.020 61.358 61.300 0.064 0.000 1.163 293 I CB 1.559 39.624 38.000 0.108 0.000 1.316 293 I HN 0.751 nan 8.210 nan 0.000 0.454 294 G N 3.013 111.809 108.800 -0.008 0.000 3.222 294 G HA2 0.440 4.400 3.960 -0.000 0.000 0.263 294 G HA3 0.440 4.400 3.960 -0.000 0.000 0.263 294 G C 0.754 175.598 174.900 -0.093 0.000 1.312 294 G CA -0.168 44.903 45.100 -0.049 0.000 0.934 294 G HN 0.594 nan 8.290 nan 0.000 0.577 295 G N -0.661 108.040 108.800 -0.165 0.000 2.559 295 G HA2 0.266 4.226 3.960 -0.000 0.000 0.216 295 G HA3 0.266 4.226 3.960 -0.000 0.000 0.216 295 G C 1.066 175.920 174.900 -0.076 0.000 1.126 295 G CA 1.585 46.513 45.100 -0.287 0.000 0.778 295 G HN 1.144 nan 8.290 nan 0.000 0.543 296 A N -0.417 122.417 122.820 0.023 0.000 2.630 296 A HA 0.622 4.942 4.320 -0.000 0.000 0.290 296 A C 1.471 179.126 177.584 0.119 0.000 1.267 296 A CA 0.875 52.964 52.037 0.088 0.000 0.950 296 A CB -0.488 18.541 19.000 0.048 0.000 1.144 296 A HN 1.541 nan 8.150 nan 0.000 0.527 297 G N 0.378 109.252 108.800 0.123 0.000 2.527 297 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.268 297 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.268 297 G C -0.079 174.872 174.900 0.085 0.000 1.175 297 G CA -0.028 45.064 45.100 -0.013 0.000 0.962 297 G HN 0.491 nan 8.290 nan 0.000 0.560 298 I N 3.159 123.854 120.570 0.210 0.000 2.389 298 I HA 0.239 4.409 4.170 -0.000 0.000 0.295 298 I C 1.165 177.356 176.117 0.124 0.000 1.117 298 I CA 0.285 61.696 61.300 0.184 0.000 1.317 298 I CB -0.462 37.672 38.000 0.223 0.000 1.431 298 I HN 0.511 nan 8.210 nan 0.000 0.521 302 V N 5.646 125.601 119.914 0.070 0.000 2.417 302 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 302 V C 0.312 176.453 176.094 0.078 0.000 1.024 302 V CA -0.649 61.703 62.300 0.088 0.000 0.861 302 V CB 1.617 33.500 31.823 0.099 0.000 0.985 302 V HN 0.565 nan 8.190 nan 0.000 0.436 303 I N 4.021 124.642 120.570 0.085 0.000 2.395 303 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 303 I C 0.489 176.652 176.117 0.076 0.000 1.023 303 I CA 0.036 61.368 61.300 0.053 0.000 1.350 303 I CB 1.042 39.063 38.000 0.036 0.000 1.409 303 I HN 0.656 nan 8.210 nan 0.000 0.507 304 E N 7.440 127.590 120.200 -0.083 0.000 2.081 304 E HA 0.392 4.742 4.350 -0.000 0.000 0.276 304 E C -1.121 175.328 176.600 -0.252 0.000 0.950 304 E CA -0.592 55.568 56.400 -0.401 0.000 0.776 304 E CB 0.856 30.232 29.700 -0.540 0.000 1.094 304 E HN 0.504 nan 8.360 nan 0.000 0.402 305 L N 3.485 124.626 121.223 -0.136 0.000 2.375 305 L HA 0.298 4.638 4.340 -0.000 0.000 0.271 305 L C 0.421 177.280 176.870 -0.019 0.000 1.107 305 L CA -0.481 54.334 54.840 -0.043 0.000 0.806 305 L CB 1.060 43.040 42.059 -0.132 0.000 1.146 305 L HN 0.591 nan 8.230 nan 0.000 0.447 306 E N 2.524 122.782 120.200 0.097 0.000 2.003 306 E HA 0.275 4.625 4.350 -0.000 0.000 0.279 306 E C -1.030 175.678 176.600 0.179 0.000 1.132 306 E CA -0.219 56.237 56.400 0.093 0.000 0.888 306 E CB 0.384 30.140 29.700 0.093 0.000 1.056 306 E HN 0.335 nan 8.360 nan 0.000 0.399 307 L N 4.231 125.531 121.223 0.128 0.000 2.334 307 L HA 0.307 4.647 4.340 -0.000 0.000 0.277 307 L C 0.650 177.593 176.870 0.122 0.000 1.075 307 L CA -1.026 53.908 54.840 0.158 0.000 0.804 307 L CB 0.788 42.916 42.059 0.116 0.000 1.174 307 L HN 0.589 nan 8.230 nan 0.000 0.438 308 N N 0.651 119.424 118.700 0.122 0.000 2.366 308 N HA 0.005 4.745 4.740 -0.000 0.000 0.277 308 N C 0.615 176.173 175.510 0.081 0.000 1.275 308 N CA -0.456 52.643 53.050 0.082 0.000 0.964 308 N CB 0.339 38.864 38.487 0.063 0.000 1.167 308 N HN 0.647 nan 8.380 nan 0.000 0.568 309 E N -0.678 119.560 120.200 0.063 0.000 2.049 309 E HA -0.322 4.028 4.350 -0.000 0.000 0.198 309 E C 1.203 177.844 176.600 0.069 0.000 1.007 309 E CA 1.530 57.967 56.400 0.061 0.000 0.809 309 E CB -0.104 29.623 29.700 0.046 0.000 0.749 309 E HN 0.689 nan 8.360 nan 0.000 0.450 310 E N 0.732 120.971 120.200 0.066 0.000 2.110 310 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 310 E C 1.727 178.379 176.600 0.086 0.000 0.988 310 E CA 1.736 58.176 56.400 0.068 0.000 0.804 310 E CB -0.038 29.698 29.700 0.060 0.000 0.745 310 E HN 0.360 nan 8.360 nan 0.000 0.458 311 E N 0.058 120.319 120.200 0.102 0.000 2.072 311 E HA -0.141 4.208 4.350 -0.000 0.000 0.191 311 E C 2.068 178.756 176.600 0.146 0.000 0.985 311 E CA 1.156 57.629 56.400 0.120 0.000 0.801 311 E CB -0.047 29.735 29.700 0.135 0.000 0.750 311 E HN 0.186 nan 8.360 nan 0.000 0.452 312 K N 0.967 121.453 120.400 0.143 0.000 2.057 312 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 312 K C 2.174 178.876 176.600 0.169 0.000 1.049 312 K CA 1.186 57.583 56.287 0.183 0.000 0.931 312 K CB -0.086 32.499 32.500 0.142 0.000 0.714 312 K HN -0.045 nan 8.250 nan 0.000 0.440 313 K N 1.416 121.885 120.400 0.115 0.000 2.026 313 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 313 K C 2.100 178.748 176.600 0.081 0.000 1.048 313 K CA 1.603 57.939 56.287 0.082 0.000 0.929 313 K CB 0.085 32.622 32.500 0.061 0.000 0.713 313 K HN 0.150 nan 8.250 nan 0.000 0.439 314 Q N -0.647 119.212 119.800 0.098 0.000 2.119 314 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 314 Q C 1.967 178.040 176.000 0.123 0.000 0.972 314 Q CA 1.514 57.370 55.803 0.088 0.000 0.847 314 Q CB -0.119 28.669 28.738 0.083 0.000 0.903 314 Q HN 0.365 nan 8.270 nan 0.000 0.433 315 F N 1.506 121.456 119.950 -0.000 0.000 2.134 315 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 315 F C 2.524 178.313 175.800 -0.019 0.000 1.097 315 F CA 1.361 59.347 58.000 -0.024 0.000 1.264 315 F CB 0.151 39.134 39.000 -0.028 0.000 1.001 315 F HN 0.055 nan 8.300 nan 0.000 0.479 316 Q N 1.387 121.184 119.800 -0.006 0.000 2.152 316 Q HA -0.292 4.047 4.340 -0.000 0.000 0.206 316 Q C 2.070 177.987 176.000 -0.139 0.000 0.985 316 Q CA 2.183 57.925 55.803 -0.102 0.000 0.863 316 Q CB -0.423 28.316 28.738 -0.000 0.000 0.904 316 Q HN 0.464 nan 8.270 nan 0.000 0.422 317 K N -1.073 119.279 120.400 -0.080 0.000 2.097 317 K HA -0.077 4.242 4.320 -0.000 0.000 0.206 317 K C 2.205 178.739 176.600 -0.110 0.000 1.049 317 K CA 1.415 57.661 56.287 -0.068 0.000 0.933 317 K CB -0.256 32.227 32.500 -0.027 0.000 0.717 317 K HN 0.148 nan 8.250 nan 0.000 0.442 318 S N -0.144 115.458 115.700 -0.164 0.000 2.368 318 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 318 S C 1.820 176.265 174.600 -0.258 0.000 1.029 318 S CA 1.131 59.219 58.200 -0.187 0.000 0.988 318 S CB -0.082 63.001 63.200 -0.195 0.000 0.838 318 S HN 0.132 nan 8.310 nan 0.000 0.462 319 V N 2.612 122.278 119.914 -0.413 0.000 2.233 319 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 319 V C 2.100 178.084 176.094 -0.183 0.000 1.050 319 V CA 2.045 64.133 62.300 -0.353 0.000 1.010 319 V CB -0.822 30.759 31.823 -0.403 0.000 0.637 319 V HN 0.416 nan 8.190 nan 0.000 0.444 320 D N -0.097 120.217 120.400 -0.143 0.000 2.149 320 D HA -0.237 4.402 4.640 -0.000 0.000 0.194 320 D C 1.998 178.256 176.300 -0.069 0.000 1.001 320 D CA 1.748 55.697 54.000 -0.085 0.000 0.849 320 D CB -0.553 40.209 40.800 -0.062 0.000 0.939 320 D HN 0.518 nan 8.370 nan 0.000 0.449 321 D N 0.533 120.888 120.400 -0.074 0.000 2.123 321 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 321 D C 2.120 178.394 176.300 -0.044 0.000 0.992 321 D CA 0.691 54.660 54.000 -0.050 0.000 0.833 321 D CB 0.174 40.946 40.800 -0.046 0.000 0.954 321 D HN 0.028 nan 8.370 nan 0.000 0.455 322 V N 0.954 120.832 119.914 -0.060 0.000 2.427 322 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 322 V C 2.702 178.779 176.094 -0.029 0.000 1.051 322 V CA 1.233 63.511 62.300 -0.038 0.000 1.048 322 V CB -0.377 31.418 31.823 -0.046 0.000 0.666 322 V HN 0.252 nan 8.190 nan 0.000 0.456 323 M N 0.092 119.665 119.600 -0.044 0.000 2.159 323 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 323 M C 1.966 178.253 176.300 -0.021 0.000 1.063 323 M CA 1.772 57.053 55.300 -0.031 0.000 1.110 323 M CB -0.516 32.060 32.600 -0.041 0.000 1.374 323 M HN 0.337 nan 8.290 nan 0.000 0.411 324 A N 0.829 123.634 122.820 -0.024 0.000 2.207 324 A HA -0.095 4.225 4.320 -0.000 0.000 0.205 324 A C 0.874 178.450 177.584 -0.014 0.000 1.310 324 A CA 0.450 52.476 52.037 -0.018 0.000 0.926 324 A CB -1.100 17.889 19.000 -0.018 0.000 0.778 324 A HN 0.614 nan 8.150 nan 0.000 0.497 325 N N 0.255 118.953 118.700 -0.003 0.000 1.925 325 N HA -0.318 4.421 4.740 -0.000 0.000 0.169 325 N C 1.358 176.867 175.510 -0.001 0.000 0.576 325 N CA 2.426 55.478 53.050 0.004 0.000 1.243 325 N CB -0.442 38.056 38.487 0.018 0.000 0.806 325 N HN 0.640 nan 8.380 nan 0.000 1.189 326 K N 0.280 120.677 120.400 -0.005 0.000 2.026 326 K HA 0.069 4.389 4.320 -0.000 0.000 0.208 326 K C 2.101 178.695 176.600 -0.010 0.000 1.048 326 K CA 1.299 57.582 56.287 -0.006 0.000 0.929 326 K CB -0.541 31.954 32.500 -0.008 0.000 0.713 326 K HN 0.406 nan 8.250 nan 0.000 0.439 327 A N 1.358 124.171 122.820 -0.012 0.000 1.978 327 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 327 A C 2.530 180.102 177.584 -0.020 0.000 1.170 327 A CA 1.508 53.535 52.037 -0.017 0.000 0.636 327 A CB -0.602 18.386 19.000 -0.020 0.000 0.810 327 A HN 0.078 nan 8.150 nan 0.000 0.448 328 V N -0.512 119.391 119.914 -0.018 0.000 2.379 328 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 328 V C 3.039 179.122 176.094 -0.019 0.000 1.044 328 V CA 1.732 64.019 62.300 -0.022 0.000 1.036 328 V CB -1.026 30.785 31.823 -0.020 0.000 0.664 328 V HN 0.608 nan 8.190 nan 0.000 0.453 329 A N 0.218 123.031 122.820 -0.012 0.000 1.902 329 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 329 A C 2.298 179.875 177.584 -0.012 0.000 1.181 329 A CA 1.883 53.914 52.037 -0.010 0.000 0.623 329 A CB -0.800 18.197 19.000 -0.004 0.000 0.818 329 A HN 0.600 nan 8.150 nan 0.000 0.443 330 A N -0.874 121.939 122.820 -0.012 0.000 2.259 330 A HA 0.164 4.484 4.320 -0.000 0.000 0.212 330 A C 1.762 179.336 177.584 -0.016 0.000 1.178 330 A CA 1.031 53.060 52.037 -0.013 0.000 0.734 330 A CB -0.530 18.463 19.000 -0.012 0.000 0.774 330 A HN 0.491 nan 8.150 nan 0.000 0.481 331 L N -1.812 119.399 121.223 -0.019 0.000 2.554 331 L HA 0.120 4.460 4.340 -0.000 0.000 0.225 331 L C 0.944 177.801 176.870 -0.022 0.000 1.104 331 L CA -0.021 54.806 54.840 -0.022 0.000 0.866 331 L CB 0.017 42.058 42.059 -0.029 0.000 1.047 331 L HN 0.317 nan 8.230 nan 0.000 0.468 332 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 332 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 332 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 332 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 332 Q HN 0.000 nan 8.270 nan 0.000 0.481