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 2afb_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXKVVTFGEI XLRLSPPDHK RIFQTDSFDV TYGGAEANVA AFLAQXGLDA DATA SEQUENCE YFVTKLPNNP LGDAAAGHLR KFGVKTDYIA RGGNRIGIYF LEIGASQRPS DATA SEQUENCE KVVYDRAHSA ISEAKREDFD WEKILDGARW FHFSGITPPL GKELPLILED DATA SEQUENCE ALKVANEKGV TVSCDLNYRA RLWTKEEAQK VXIPFXEYVD VLIANEEDIE DATA SEQUENCE KVLGISVEGL DXXXXXXNRE AYAKIAEEVT RKYNFKTVGI TLRESISATV DATA SEQUENCE NYWSVXVFEN GQPHFSNRYE IHIVDRVGAG DSFAGALIYG SLXGFDSQKK DATA SEQUENCE AEFAAAASCL KHTIPGDFVV LSIEEIEKLA SG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.376 175.328 0.079 0.000 0.993 0 H CA 0.000 56.081 56.048 0.055 0.000 1.023 0 H CB 0.000 29.789 29.762 0.045 0.000 1.292 3 V N 0.219 120.353 119.914 0.368 0.000 2.823 3 V HA 0.882 5.001 4.120 -0.001 0.000 0.312 3 V C -0.988 175.385 176.094 0.464 0.000 1.072 3 V CA -0.710 61.822 62.300 0.387 0.000 0.937 3 V CB 1.921 33.907 31.823 0.272 0.000 1.013 3 V HN 0.379 nan 8.190 nan 0.000 0.430 4 V N 2.821 123.041 119.914 0.510 0.000 2.638 4 V HA 0.829 4.949 4.120 -0.001 0.000 0.306 4 V C 0.125 176.553 176.094 0.556 0.000 1.052 4 V CA 0.307 62.955 62.300 0.580 0.000 0.885 4 V CB 2.005 34.200 31.823 0.620 0.000 0.999 4 V HN 1.336 nan 8.190 nan 0.000 0.424 5 T N 1.251 116.121 114.554 0.528 0.000 2.906 5 T HA 0.855 5.204 4.350 -0.001 0.000 0.295 5 T C -1.306 173.725 174.700 0.552 0.000 1.075 5 T CA -0.668 61.696 62.100 0.440 0.000 1.005 5 T CB 2.281 71.415 68.868 0.443 0.000 1.136 5 T HN 0.610 nan 8.240 nan 0.000 0.498 6 F N 0.395 120.502 119.950 0.262 0.000 2.574 6 F HA 0.754 5.281 4.527 -0.000 0.000 0.313 6 F C -0.024 175.890 175.800 0.189 0.000 1.130 6 F CA 0.500 58.599 58.000 0.166 0.000 0.936 6 F CB 1.530 40.704 39.000 0.290 0.000 1.219 6 F HN 1.230 nan 8.300 nan 0.000 0.445 7 G N 4.198 112.585 108.800 -0.688 0.000 2.360 7 G HA2 0.258 4.218 3.960 -0.001 0.000 0.276 7 G HA3 0.258 4.218 3.960 -0.001 0.000 0.276 7 G C -1.924 172.845 174.900 -0.219 0.000 1.256 7 G CA -0.838 43.990 45.100 -0.453 0.000 0.890 7 G HN 0.770 nan 8.290 nan 0.000 0.486 8 E N -0.171 120.035 120.200 0.011 0.000 2.151 8 E HA 0.647 4.997 4.350 -0.001 0.000 0.275 8 E C -0.406 176.325 176.600 0.220 0.000 0.936 8 E CA -0.728 55.728 56.400 0.094 0.000 0.777 8 E CB 1.564 31.269 29.700 0.008 0.000 1.108 8 E HN 0.550 nan 8.360 nan 0.000 0.401 12 R N 4.871 124.932 120.500 -0.731 0.000 2.393 12 R HA 0.829 5.168 4.340 -0.001 0.000 0.310 12 R C -1.695 174.119 176.300 -0.811 0.000 0.968 12 R CA -0.695 54.845 56.100 -0.932 0.000 0.867 12 R CB 1.092 30.818 30.300 -0.957 0.000 1.124 12 R HN 0.798 nan 8.270 nan 0.000 0.450 13 L N 3.752 124.446 121.223 -0.883 0.000 2.349 13 L HA 0.413 4.753 4.340 -0.001 0.000 0.278 13 L C -0.692 175.870 176.870 -0.512 0.000 0.996 13 L CA -0.594 53.800 54.840 -0.743 0.000 0.825 13 L CB 2.034 43.395 42.059 -1.163 0.000 1.243 13 L HN 0.746 nan 8.230 nan 0.000 0.412 14 S N 2.540 118.143 115.700 -0.162 0.000 2.538 14 S HA 0.731 5.200 4.470 -0.001 0.000 0.288 14 S C -2.919 171.837 174.600 0.259 0.000 1.108 14 S CA -1.823 56.391 58.200 0.024 0.000 0.971 14 S CB 2.137 65.276 63.200 -0.102 0.000 1.041 14 S HN 0.167 nan 8.310 nan 0.000 0.483 15 P HA 0.338 nan 4.420 nan 0.000 0.272 15 P C -2.462 174.848 177.300 0.018 0.000 1.223 15 P CA -1.143 62.031 63.100 0.123 0.000 0.784 15 P CB -0.298 31.449 31.700 0.079 0.000 0.923 16 P HA 0.064 nan 4.420 nan 0.000 0.276 16 P C -0.387 176.865 177.300 -0.081 0.000 1.252 16 P CA 0.223 63.283 63.100 -0.067 0.000 0.802 16 P CB 0.253 31.914 31.700 -0.064 0.000 1.035 17 D N 0.067 120.385 120.400 -0.136 0.000 2.800 17 D HA -0.191 4.449 4.640 -0.001 0.000 0.232 17 D C 0.152 176.436 176.300 -0.027 0.000 1.137 17 D CA 0.873 54.806 54.000 -0.112 0.000 0.718 17 D CB -1.824 38.952 40.800 -0.040 0.000 1.084 17 D HN 0.643 nan 8.370 nan 0.000 0.432 18 H N -2.750 116.323 119.070 0.006 0.000 3.179 18 H HA -0.184 4.372 4.556 -0.001 0.000 0.250 18 H C 0.642 175.981 175.328 0.018 0.000 1.142 18 H CA 1.600 57.656 56.048 0.013 0.000 1.165 18 H CB -1.358 28.412 29.762 0.013 0.000 1.253 18 H HN 0.481 nan 8.280 nan 0.000 0.325 19 K N 1.611 122.060 120.400 0.083 0.000 2.414 19 K HA 0.173 4.493 4.320 -0.001 0.000 0.272 19 K C 1.020 177.668 176.600 0.080 0.000 0.993 19 K CA -0.080 56.244 56.287 0.061 0.000 0.964 19 K CB 0.908 33.413 32.500 0.008 0.000 0.925 19 K HN 0.150 nan 8.250 nan 0.000 0.487 20 R N 2.126 122.679 120.500 0.087 0.000 2.531 20 R HA 0.128 4.468 4.340 -0.001 0.000 0.273 20 R C 1.505 177.875 176.300 0.117 0.000 1.070 20 R CA -0.344 55.822 56.100 0.111 0.000 1.112 20 R CB 0.438 30.812 30.300 0.123 0.000 1.049 20 R HN 0.613 nan 8.270 nan 0.000 0.508 21 I N 1.110 121.772 120.570 0.154 0.000 2.185 21 I HA -0.383 3.787 4.170 -0.001 0.000 0.246 21 I C 2.137 178.323 176.117 0.116 0.000 1.088 21 I CA 1.663 63.071 61.300 0.180 0.000 1.347 21 I CB -0.278 37.826 38.000 0.173 0.000 1.041 21 I HN 0.584 nan 8.210 nan 0.000 0.415 22 F N 1.837 121.783 119.950 -0.006 0.000 2.192 22 F HA -0.290 4.237 4.527 -0.001 0.000 0.301 22 F C 2.570 178.345 175.800 -0.041 0.000 1.079 22 F CA 2.028 60.013 58.000 -0.025 0.000 1.303 22 F CB -0.290 38.700 39.000 -0.017 0.000 1.024 22 F HN 0.261 nan 8.300 nan 0.000 0.494 23 Q N -1.161 118.607 119.800 -0.053 0.000 2.319 23 Q HA 0.110 4.449 4.340 -0.001 0.000 0.202 23 Q C 0.565 176.458 176.000 -0.179 0.000 0.896 23 Q CA 0.376 56.086 55.803 -0.156 0.000 0.942 23 Q CB -0.225 28.505 28.738 -0.012 0.000 1.083 23 Q HN 0.243 nan 8.270 nan 0.000 0.510 24 T N 1.805 116.239 114.554 -0.200 0.000 2.907 24 T HA 0.117 4.467 4.350 -0.001 0.000 0.284 24 T C -0.040 174.471 174.700 -0.314 0.000 1.004 24 T CA -0.341 61.606 62.100 -0.254 0.000 1.063 24 T CB 1.273 69.946 68.868 -0.325 0.000 0.992 24 T HN 0.390 nan 8.240 nan 0.000 0.483 25 D N 1.604 121.844 120.400 -0.266 0.000 2.395 25 D HA 0.163 4.803 4.640 -0.001 0.000 0.213 25 D C 0.263 176.407 176.300 -0.259 0.000 1.110 25 D CA -0.329 53.526 54.000 -0.241 0.000 0.835 25 D CB 0.001 40.705 40.800 -0.160 0.000 0.965 25 D HN 0.428 nan 8.370 nan 0.000 0.505 26 S N -1.227 114.263 115.700 -0.350 0.000 2.588 26 S HA 0.689 5.158 4.470 -0.001 0.000 0.269 26 S C -1.527 172.797 174.600 -0.461 0.000 1.157 26 S CA -0.985 57.021 58.200 -0.324 0.000 0.824 26 S CB 0.974 64.083 63.200 -0.152 0.000 1.126 26 S HN -0.066 nan 8.310 nan 0.000 0.464 27 F N 1.261 121.184 119.950 -0.044 0.000 2.529 27 F HA 0.454 4.980 4.527 -0.000 0.000 0.320 27 F C -0.016 175.724 175.800 -0.099 0.000 1.118 27 F CA -0.786 57.176 58.000 -0.064 0.000 0.915 27 F CB 1.571 40.538 39.000 -0.054 0.000 1.161 27 F HN 0.535 nan 8.300 nan 0.000 0.445 28 D N 2.201 122.655 120.400 0.090 0.000 2.414 28 D HA 0.256 4.895 4.640 -0.001 0.000 0.242 28 D C -0.330 175.904 176.300 -0.110 0.000 1.129 28 D CA 0.311 54.295 54.000 -0.027 0.000 0.885 28 D CB 1.561 42.326 40.800 -0.059 0.000 1.198 28 D HN 0.092 nan 8.370 nan 0.000 0.437 29 V N 1.815 121.631 119.914 -0.163 0.000 2.459 29 V HA 0.569 4.689 4.120 -0.001 0.000 0.295 29 V C 0.526 176.389 176.094 -0.386 0.000 1.029 29 V CA -0.264 61.855 62.300 -0.303 0.000 0.874 29 V CB 1.933 33.620 31.823 -0.227 0.000 0.985 29 V HN 0.645 nan 8.190 nan 0.000 0.438 30 T N 3.416 117.603 114.554 -0.613 0.000 2.731 30 T HA 0.690 5.039 4.350 -0.001 0.000 0.300 30 T C -2.125 171.933 174.700 -1.070 0.000 1.283 30 T CA -0.338 61.333 62.100 -0.716 0.000 1.005 30 T CB 1.524 70.086 68.868 -0.510 0.000 1.420 30 T HN 0.393 nan 8.240 nan 0.000 0.503 31 Y N -0.408 119.437 120.300 -0.759 0.000 2.425 31 Y HA 0.716 5.266 4.550 -0.001 0.000 0.344 31 Y C 0.643 176.212 175.900 -0.551 0.000 0.969 31 Y CA -0.358 57.419 58.100 -0.540 0.000 1.052 31 Y CB 2.609 40.809 38.460 -0.433 0.000 1.215 31 Y HN 1.001 nan 8.280 nan 0.000 0.451 32 G N -0.016 108.707 108.800 -0.127 0.000 2.576 32 G HA2 0.624 4.584 3.960 -0.001 0.000 0.290 32 G HA3 0.624 4.584 3.960 -0.001 0.000 0.290 32 G C -1.221 173.732 174.900 0.088 0.000 1.442 32 G CA -0.364 44.706 45.100 -0.049 0.000 0.792 32 G HN 0.968 nan 8.290 nan 0.000 0.491 33 G N -1.674 107.181 108.800 0.091 0.000 2.473 33 G HA2 0.626 4.586 3.960 -0.001 0.000 0.298 33 G HA3 0.626 4.586 3.960 -0.001 0.000 0.298 33 G C 0.697 175.619 174.900 0.037 0.000 1.575 33 G CA 0.830 45.957 45.100 0.045 0.000 0.846 33 G HN 1.822 nan 8.290 nan 0.000 0.585 34 A N 0.894 123.732 122.820 0.030 0.000 1.882 34 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 34 A C 1.999 179.628 177.584 0.074 0.000 1.253 34 A CA 2.873 54.943 52.037 0.054 0.000 0.664 34 A CB -0.610 18.426 19.000 0.059 0.000 0.838 34 A HN 0.797 nan 8.150 nan 0.000 0.460 35 E N -0.406 119.863 120.200 0.115 0.000 2.216 35 E HA 0.228 4.577 4.350 -0.001 0.000 0.192 35 E C 2.139 178.727 176.600 -0.020 0.000 0.988 35 E CA 0.909 57.424 56.400 0.191 0.000 0.834 35 E CB -0.410 29.495 29.700 0.342 0.000 0.772 35 E HN 0.610 nan 8.360 nan 0.000 0.479 36 A N 1.576 124.166 122.820 -0.383 0.000 1.933 36 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 36 A C 1.735 179.052 177.584 -0.445 0.000 1.175 36 A CA 1.644 53.152 52.037 -0.882 0.000 0.628 36 A CB -0.458 18.075 19.000 -0.779 0.000 0.814 36 A HN 0.146 nan 8.150 nan 0.000 0.444 37 N N 0.186 118.791 118.700 -0.158 0.000 2.188 37 N HA -0.097 4.643 4.740 -0.001 0.000 0.184 37 N C 1.686 177.072 175.510 -0.207 0.000 1.018 37 N CA 1.512 54.476 53.050 -0.143 0.000 0.858 37 N CB -0.661 37.873 38.487 0.079 0.000 0.989 37 N HN 0.281 nan 8.380 nan 0.000 0.426 38 V N 1.746 121.582 119.914 -0.131 0.000 2.295 38 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 38 V C 2.492 178.528 176.094 -0.096 0.000 1.049 38 V CA 1.868 64.091 62.300 -0.128 0.000 1.024 38 V CB -1.101 30.610 31.823 -0.186 0.000 0.648 38 V HN 0.294 nan 8.190 nan 0.000 0.447 39 A N 0.069 122.824 122.820 -0.108 0.000 1.908 39 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 39 A C 2.422 179.885 177.584 -0.202 0.000 1.181 39 A CA 2.266 54.258 52.037 -0.075 0.000 0.627 39 A CB -0.829 18.175 19.000 0.007 0.000 0.818 39 A HN 0.603 nan 8.150 nan 0.000 0.445 40 A N -1.431 121.106 122.820 -0.471 0.000 1.933 40 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 40 A C 2.027 179.432 177.584 -0.299 0.000 1.175 40 A CA 1.558 53.219 52.037 -0.626 0.000 0.628 40 A CB -0.664 17.353 19.000 -1.638 0.000 0.814 40 A HN 0.647 nan 8.150 nan 0.000 0.444 41 F N 0.624 120.391 119.950 -0.305 0.000 2.075 41 F HA -0.131 4.395 4.527 -0.001 0.000 0.297 41 F C 1.934 177.637 175.800 -0.162 0.000 1.113 41 F CA 1.856 59.740 58.000 -0.193 0.000 1.218 41 F CB -0.292 38.605 39.000 -0.172 0.000 0.984 41 F HN 0.140 nan 8.300 nan 0.000 0.472 42 L N -0.127 121.136 121.223 0.066 0.000 2.083 42 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 42 L C 2.775 179.595 176.870 -0.084 0.000 1.083 42 L CA 1.097 55.954 54.840 0.028 0.000 0.752 42 L CB -1.301 40.792 42.059 0.057 0.000 0.899 42 L HN 0.241 nan 8.230 nan 0.000 0.433 43 A N -0.906 121.846 122.820 -0.113 0.000 1.902 43 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 43 A C 1.595 179.071 177.584 -0.179 0.000 1.181 43 A CA 1.046 53.004 52.037 -0.131 0.000 0.623 43 A CB -0.301 18.624 19.000 -0.124 0.000 0.818 43 A HN 0.342 nan 8.150 nan 0.000 0.443 47 L N 0.720 121.902 121.223 -0.069 0.000 2.439 47 L HA 0.451 4.790 4.340 -0.001 0.000 0.259 47 L C -0.364 176.512 176.870 0.010 0.000 1.129 47 L CA -0.923 53.943 54.840 0.044 0.000 0.803 47 L CB 0.873 43.006 42.059 0.123 0.000 1.161 47 L HN -0.083 nan 8.230 nan 0.000 0.462 48 D N 2.247 122.700 120.400 0.088 0.000 2.470 48 D HA 0.280 4.920 4.640 -0.001 0.000 0.226 48 D C -0.103 176.250 176.300 0.088 0.000 1.196 48 D CA 0.133 54.159 54.000 0.043 0.000 0.979 48 D CB 0.935 41.822 40.800 0.146 0.000 1.059 48 D HN 0.479 nan 8.370 nan 0.000 0.515 49 A N 3.006 125.814 122.820 -0.020 0.000 2.274 49 A HA 0.474 4.794 4.320 -0.001 0.000 0.309 49 A C -0.939 176.645 177.584 0.001 0.000 1.226 49 A CA -0.488 51.600 52.037 0.085 0.000 0.853 49 A CB 0.381 19.404 19.000 0.039 0.000 1.146 49 A HN 0.328 nan 8.150 nan 0.000 0.518 50 Y N 1.064 121.482 120.300 0.197 0.000 2.393 50 Y HA 0.537 5.087 4.550 -0.000 0.000 0.341 50 Y C -0.499 175.613 175.900 0.353 0.000 0.988 50 Y CA -0.777 57.453 58.100 0.217 0.000 1.078 50 Y CB 1.792 40.393 38.460 0.236 0.000 1.203 50 Y HN 0.647 nan 8.280 nan 0.000 0.453 51 F N 3.578 123.711 119.950 0.306 0.000 2.444 51 F HA 0.701 5.228 4.527 -0.001 0.000 0.342 51 F C -1.142 174.856 175.800 0.329 0.000 1.121 51 F CA -1.445 56.721 58.000 0.277 0.000 0.997 51 F CB 0.793 39.893 39.000 0.167 0.000 1.130 51 F HN 0.182 nan 8.300 nan 0.000 0.454 52 V N 6.107 125.873 119.914 -0.246 0.000 2.394 52 V HA 0.706 4.826 4.120 -0.001 0.000 0.282 52 V C 0.017 175.771 176.094 -0.567 0.000 1.031 52 V CA -0.113 62.123 62.300 -0.107 0.000 0.881 52 V CB 0.997 32.978 31.823 0.264 0.000 0.982 52 V HN 0.989 nan 8.190 nan 0.000 0.451 53 T N 3.739 118.149 114.554 -0.240 0.000 2.661 53 T HA 0.450 4.799 4.350 -0.001 0.000 0.305 53 T C -1.879 172.963 174.700 0.237 0.000 1.535 53 T CA -0.651 61.347 62.100 -0.170 0.000 1.000 53 T CB 1.735 70.360 68.868 -0.405 0.000 1.811 53 T HN 0.697 nan 8.240 nan 0.000 0.471 54 K N 1.377 121.887 120.400 0.182 0.000 2.468 54 K HA 0.773 5.092 4.320 -0.001 0.000 0.252 54 K C -1.771 174.891 176.600 0.104 0.000 0.932 54 K CA -0.690 55.688 56.287 0.150 0.000 0.794 54 K CB 1.290 33.889 32.500 0.166 0.000 1.241 54 K HN 0.525 nan 8.250 nan 0.000 0.428 55 L N 4.173 125.442 121.223 0.078 0.000 2.350 55 L HA 0.621 4.961 4.340 -0.001 0.000 0.260 55 L C -2.311 174.586 176.870 0.046 0.000 1.015 55 L CA -2.366 52.516 54.840 0.070 0.000 0.821 55 L CB 2.387 44.489 42.059 0.072 0.000 1.370 55 L HN 0.610 nan 8.230 nan 0.000 0.416 56 P HA 0.058 nan 4.420 nan 0.000 0.274 56 P C -1.100 176.214 177.300 0.023 0.000 1.237 56 P CA -0.442 62.677 63.100 0.032 0.000 0.793 56 P CB 0.554 32.276 31.700 0.038 0.000 0.977 57 N N 2.420 121.130 118.700 0.016 0.000 3.050 57 N HA 0.053 4.793 4.740 -0.001 0.000 0.289 57 N C 0.080 175.597 175.510 0.012 0.000 1.209 57 N CA 0.284 53.340 53.050 0.010 0.000 1.154 57 N CB -0.865 37.625 38.487 0.006 0.000 1.444 57 N HN 0.530 nan 8.380 nan 0.000 0.529 58 N N -1.035 117.673 118.700 0.014 0.000 2.853 58 N HA 0.449 5.189 4.740 -0.001 0.000 0.258 58 N C -2.677 172.840 175.510 0.011 0.000 1.444 58 N CA -1.548 51.511 53.050 0.015 0.000 0.837 58 N CB 1.030 39.530 38.487 0.023 0.000 1.489 58 N HN -0.222 nan 8.380 nan 0.000 0.529 59 P HA 0.059 nan 4.420 nan 0.000 0.220 59 P C 1.190 178.494 177.300 0.007 0.000 1.148 59 P CA 0.972 64.078 63.100 0.010 0.000 0.803 59 P CB 0.263 31.975 31.700 0.019 0.000 0.782 60 L N -1.220 120.022 121.223 0.031 0.000 2.072 60 L HA -0.031 4.308 4.340 -0.001 0.000 0.205 60 L C 2.687 179.543 176.870 -0.024 0.000 1.079 60 L CA 1.748 56.625 54.840 0.062 0.000 0.752 60 L CB -1.622 40.504 42.059 0.111 0.000 0.906 60 L HN 0.042 nan 8.230 nan 0.000 0.436 61 G N -0.252 108.545 108.800 -0.004 0.000 2.446 61 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 61 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 61 G C 1.156 176.021 174.900 -0.058 0.000 1.168 61 G CA 0.945 46.036 45.100 -0.015 0.000 0.771 61 G HN 0.283 nan 8.290 nan 0.000 0.551 62 D N 1.084 121.455 120.400 -0.050 0.000 2.104 62 D HA -0.088 4.551 4.640 -0.001 0.000 0.194 62 D C 2.823 179.054 176.300 -0.116 0.000 0.994 62 D CA 1.432 55.399 54.000 -0.055 0.000 0.830 62 D CB -0.524 40.258 40.800 -0.031 0.000 0.959 62 D HN 0.318 nan 8.370 nan 0.000 0.452 63 A N 0.957 123.662 122.820 -0.192 0.000 1.930 63 A HA 0.012 4.332 4.320 -0.001 0.000 0.217 63 A C 2.317 179.499 177.584 -0.670 0.000 1.175 63 A CA 2.084 53.922 52.037 -0.332 0.000 0.627 63 A CB -0.660 18.169 19.000 -0.286 0.000 0.815 63 A HN 0.233 nan 8.150 nan 0.000 0.443 64 A N 0.056 122.339 122.820 -0.894 0.000 1.883 64 A HA 0.113 4.433 4.320 -0.001 0.000 0.217 64 A C 2.519 180.003 177.584 -0.168 0.000 1.186 64 A CA 2.246 53.851 52.037 -0.720 0.000 0.624 64 A CB -1.077 17.734 19.000 -0.314 0.000 0.822 64 A HN 1.069 nan 8.150 nan 0.000 0.444 65 A N -0.618 122.154 122.820 -0.080 0.000 1.902 65 A HA 0.134 4.454 4.320 -0.001 0.000 0.217 65 A C 2.408 180.013 177.584 0.035 0.000 1.181 65 A CA 1.908 53.963 52.037 0.030 0.000 0.623 65 A CB -1.362 17.656 19.000 0.031 0.000 0.818 65 A HN 0.758 nan 8.150 nan 0.000 0.443 66 G N -1.376 107.420 108.800 -0.007 0.000 2.422 66 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 66 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 66 G C 1.476 176.435 174.900 0.098 0.000 1.146 66 G CA 1.408 46.525 45.100 0.028 0.000 0.769 66 G HN 0.751 nan 8.290 nan 0.000 0.547 67 H N 0.346 119.420 119.070 0.005 0.000 2.353 67 H HA 0.099 4.655 4.556 -0.001 0.000 0.300 67 H C 2.515 178.014 175.328 0.285 0.000 1.090 67 H CA 1.377 57.499 56.048 0.123 0.000 1.327 67 H CB -0.238 29.527 29.762 0.005 0.000 1.383 67 H HN 0.270 nan 8.280 nan 0.000 0.508 68 L N -0.097 121.251 121.223 0.208 0.000 2.012 68 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 68 L C 2.790 179.734 176.870 0.124 0.000 1.073 68 L CA 1.671 56.627 54.840 0.192 0.000 0.748 68 L CB -0.343 41.828 42.059 0.187 0.000 0.891 68 L HN 0.290 nan 8.230 nan 0.000 0.431 69 R N -0.089 120.466 120.500 0.090 0.000 2.081 69 R HA -0.208 4.132 4.340 -0.001 0.000 0.235 69 R C 2.302 178.625 176.300 0.038 0.000 1.131 69 R CA 1.398 57.522 56.100 0.041 0.000 0.960 69 R CB -0.349 29.964 30.300 0.021 0.000 0.856 69 R HN 0.306 nan 8.270 nan 0.000 0.436 70 K N 0.472 120.915 120.400 0.073 0.000 2.074 70 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 70 K C 1.216 177.779 176.600 -0.061 0.000 1.048 70 K CA 1.584 57.881 56.287 0.018 0.000 0.926 70 K CB -0.112 32.428 32.500 0.067 0.000 0.713 70 K HN 0.054 nan 8.250 nan 0.000 0.444 71 F N -0.029 119.852 119.950 -0.115 0.000 2.804 71 F HA 0.191 4.718 4.527 -0.001 0.000 0.303 71 F C 1.475 177.183 175.800 -0.154 0.000 1.154 71 F CA 0.875 58.796 58.000 -0.132 0.000 1.401 71 F CB 0.625 39.543 39.000 -0.136 0.000 1.106 71 F HN 0.405 nan 8.300 nan 0.000 0.568 72 G N -0.105 108.689 108.800 -0.009 0.000 2.175 72 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.244 72 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.244 72 G C 0.116 174.965 174.900 -0.085 0.000 0.982 72 G CA 0.050 45.109 45.100 -0.070 0.000 0.641 72 G HN 0.114 nan 8.290 nan 0.000 0.527 73 V N 2.226 122.108 119.914 -0.054 0.000 2.614 73 V HA 0.371 4.491 4.120 -0.001 0.000 0.291 73 V C 0.655 176.692 176.094 -0.095 0.000 1.049 73 V CA -0.428 61.828 62.300 -0.074 0.000 1.038 73 V CB 1.477 33.277 31.823 -0.038 0.000 0.980 73 V HN 0.242 nan 8.190 nan 0.000 0.481 74 K N 2.956 123.226 120.400 -0.217 0.000 2.234 74 K HA 0.303 4.622 4.320 -0.001 0.000 0.282 74 K C 0.765 177.318 176.600 -0.079 0.000 1.039 74 K CA -0.090 56.022 56.287 -0.292 0.000 0.928 74 K CB 1.160 33.161 32.500 -0.832 0.000 1.039 74 K HN 0.867 nan 8.250 nan 0.000 0.470 75 T N -2.012 112.529 114.554 -0.021 0.000 3.176 75 T HA 0.074 4.424 4.350 -0.001 0.000 0.263 75 T C 0.405 175.127 174.700 0.037 0.000 1.021 75 T CA -0.294 61.846 62.100 0.066 0.000 0.905 75 T CB -0.011 68.900 68.868 0.072 0.000 1.057 75 T HN 0.262 nan 8.240 nan 0.000 0.558 76 D N 1.481 121.852 120.400 -0.049 0.000 2.182 76 D HA -0.105 4.535 4.640 -0.001 0.000 0.201 76 D C 0.440 176.745 176.300 0.009 0.000 0.986 76 D CA 1.296 55.236 54.000 -0.099 0.000 0.847 76 D CB -0.296 40.342 40.800 -0.270 0.000 0.942 76 D HN 0.545 nan 8.370 nan 0.000 0.467 77 Y N 0.024 120.410 120.300 0.144 0.000 2.571 77 Y HA 0.344 4.893 4.550 -0.001 0.000 0.275 77 Y C 0.446 176.396 175.900 0.083 0.000 1.179 77 Y CA -1.119 57.023 58.100 0.070 0.000 1.242 77 Y CB -0.548 37.940 38.460 0.046 0.000 1.126 77 Y HN -0.085 nan 8.280 nan 0.000 0.524 78 I N 1.499 122.186 120.570 0.195 0.000 2.421 78 I HA 0.238 4.407 4.170 -0.001 0.000 0.291 78 I C 0.682 176.849 176.117 0.083 0.000 1.089 78 I CA -0.551 60.834 61.300 0.143 0.000 1.354 78 I CB 0.373 38.446 38.000 0.122 0.000 1.413 78 I HN 0.114 nan 8.210 nan 0.000 0.513 79 A N 8.426 131.272 122.820 0.043 0.000 2.407 79 A HA 0.524 4.843 4.320 -0.001 0.000 0.248 79 A C 0.018 177.585 177.584 -0.028 0.000 1.082 79 A CA -0.365 51.623 52.037 -0.081 0.000 0.785 79 A CB 0.350 19.162 19.000 -0.314 0.000 1.020 79 A HN 0.644 nan 8.150 nan 0.000 0.489 80 R N 0.779 121.255 120.500 -0.040 0.000 2.534 80 R HA 0.760 5.099 4.340 -0.001 0.000 0.301 80 R C 0.121 176.406 176.300 -0.025 0.000 0.961 80 R CA 0.178 56.269 56.100 -0.014 0.000 0.871 80 R CB 1.225 31.523 30.300 -0.004 0.000 1.170 80 R HN 1.433 nan 8.270 nan 0.000 0.446 81 G N -0.382 108.413 108.800 -0.008 0.000 2.333 81 G HA2 0.419 4.379 3.960 -0.001 0.000 0.288 81 G HA3 0.419 4.379 3.960 -0.001 0.000 0.288 81 G C -0.472 174.434 174.900 0.011 0.000 1.286 81 G CA 0.463 45.559 45.100 -0.006 0.000 0.865 81 G HN 0.847 nan 8.290 nan 0.000 0.506 82 G N -0.982 107.826 108.800 0.014 0.000 2.796 82 G HA2 0.050 4.010 3.960 -0.001 0.000 0.571 82 G HA3 0.050 4.010 3.960 -0.001 0.000 0.571 82 G C 0.285 175.204 174.900 0.032 0.000 1.370 82 G CA 0.591 45.708 45.100 0.029 0.000 0.856 82 G HN 1.302 nan 8.290 nan 0.000 0.538 83 N N 0.374 119.099 118.700 0.042 0.000 2.368 83 N HA 0.125 4.865 4.740 -0.001 0.000 0.178 83 N C 1.105 176.642 175.510 0.045 0.000 1.076 83 N CA 1.466 54.539 53.050 0.038 0.000 0.889 83 N CB 0.359 38.867 38.487 0.036 0.000 1.040 83 N HN 0.987 nan 8.380 nan 0.000 0.463 84 R N -0.903 119.631 120.500 0.057 0.000 2.712 84 R HA 0.426 4.765 4.340 -0.001 0.000 0.272 84 R C -1.562 174.778 176.300 0.067 0.000 1.032 84 R CA -0.678 55.459 56.100 0.061 0.000 0.874 84 R CB 0.783 31.124 30.300 0.069 0.000 1.256 84 R HN -0.138 nan 8.270 nan 0.000 0.468 85 I N 1.232 121.842 120.570 0.067 0.000 2.499 85 I HA 0.443 4.613 4.170 -0.001 0.000 0.296 85 I C 0.457 176.613 176.117 0.067 0.000 0.992 85 I CA -0.410 60.935 61.300 0.075 0.000 1.297 85 I CB 1.619 39.674 38.000 0.092 0.000 1.410 85 I HN 0.875 nan 8.210 nan 0.000 0.507 86 G N 7.027 115.870 108.800 0.070 0.000 2.527 86 G HA2 0.468 4.428 3.960 -0.001 0.000 0.248 86 G HA3 0.468 4.428 3.960 -0.001 0.000 0.248 86 G C -0.677 174.249 174.900 0.043 0.000 1.231 86 G CA -0.385 44.753 45.100 0.064 0.000 0.838 86 G HN 0.567 nan 8.290 nan 0.000 0.570 87 I N 0.586 121.170 120.570 0.022 0.000 2.647 87 I HA 0.375 4.545 4.170 -0.001 0.000 0.295 87 I C -1.116 174.992 176.117 -0.016 0.000 1.078 87 I CA -1.019 60.210 61.300 -0.118 0.000 1.048 87 I CB 2.474 40.304 38.000 -0.284 0.000 1.239 87 I HN 0.656 nan 8.210 nan 0.000 0.421 88 Y N 3.405 123.491 120.300 -0.355 0.000 2.512 88 Y HA 0.740 5.290 4.550 -0.000 0.000 0.348 88 Y C -1.839 173.710 175.900 -0.585 0.000 0.990 88 Y CA -1.810 56.067 58.100 -0.371 0.000 1.033 88 Y CB 1.004 39.268 38.460 -0.326 0.000 1.259 88 Y HN 0.239 nan 8.280 nan 0.000 0.461 89 F N 3.952 123.724 119.950 -0.296 0.000 2.421 89 F HA 0.633 5.159 4.527 -0.001 0.000 0.337 89 F C -0.678 174.951 175.800 -0.286 0.000 1.105 89 F CA -0.869 56.886 58.000 -0.409 0.000 1.049 89 F CB 1.877 40.675 39.000 -0.336 0.000 1.139 89 F HN 0.528 nan 8.300 nan 0.000 0.479 90 L N 3.253 124.395 121.223 -0.136 0.000 2.404 90 L HA 0.459 4.798 4.340 -0.001 0.000 0.272 90 L C -0.903 175.971 176.870 0.006 0.000 0.980 90 L CA -0.389 54.411 54.840 -0.066 0.000 0.836 90 L CB 1.561 43.529 42.059 -0.152 0.000 1.238 90 L HN 0.570 nan 8.230 nan 0.000 0.408 91 E N 5.873 126.103 120.200 0.051 0.000 2.152 91 E HA 0.336 4.686 4.350 -0.001 0.000 0.285 91 E C -0.655 175.987 176.600 0.070 0.000 1.043 91 E CA -0.266 56.179 56.400 0.076 0.000 0.839 91 E CB 1.364 31.115 29.700 0.084 0.000 1.069 91 E HN 0.549 nan 8.360 nan 0.000 0.399 92 I N 3.270 123.887 120.570 0.077 0.000 2.379 92 I HA 0.117 4.287 4.170 -0.001 0.000 0.290 92 I C 1.048 177.295 176.117 0.218 0.000 1.063 92 I CA -0.063 61.301 61.300 0.107 0.000 1.351 92 I CB 0.743 38.769 38.000 0.044 0.000 1.410 92 I HN 0.523 nan 8.210 nan 0.000 0.505 93 G N 4.607 113.495 108.800 0.145 0.000 2.588 93 G HA2 0.733 4.692 3.960 -0.001 0.000 0.281 93 G HA3 0.733 4.692 3.960 -0.001 0.000 0.281 93 G C -0.890 174.017 174.900 0.011 0.000 1.236 93 G CA -0.336 44.819 45.100 0.090 0.000 0.969 93 G HN 0.781 nan 8.290 nan 0.000 0.504 94 A N -1.124 121.635 122.820 -0.102 0.000 2.517 94 A HA 0.745 5.065 4.320 -0.001 0.000 0.297 94 A C 0.344 177.861 177.584 -0.112 0.000 1.050 94 A CA 0.653 52.560 52.037 -0.216 0.000 0.694 94 A CB 0.968 19.674 19.000 -0.490 0.000 1.277 94 A HN 2.073 nan 8.150 nan 0.000 0.400 95 S N -0.048 115.601 115.700 -0.085 0.000 4.112 95 S HA -0.319 4.150 4.470 -0.001 0.000 0.602 95 S C 1.423 176.007 174.600 -0.026 0.000 1.939 95 S CA 2.411 60.581 58.200 -0.050 0.000 4.230 95 S CB -1.006 62.163 63.200 -0.051 0.000 0.245 95 S HN 1.068 nan 8.310 nan 0.000 0.530 96 Q N 1.112 120.901 119.800 -0.019 0.000 2.482 96 Q HA 0.244 4.583 4.340 -0.001 0.000 0.209 96 Q C 0.998 176.998 176.000 -0.001 0.000 0.961 96 Q CA 0.653 56.453 55.803 -0.005 0.000 0.945 96 Q CB 0.008 28.745 28.738 -0.002 0.000 1.012 96 Q HN 0.405 nan 8.270 nan 0.000 0.515 97 R N 1.624 122.119 120.500 -0.009 0.000 2.198 97 R HA 0.265 4.605 4.340 -0.001 0.000 0.339 97 R C -2.584 173.723 176.300 0.011 0.000 1.020 97 R CA -2.072 54.028 56.100 0.001 0.000 0.864 97 R CB 0.653 30.951 30.300 -0.004 0.000 1.105 97 R HN -0.089 nan 8.270 nan 0.000 0.463 98 P HA 0.071 nan 4.420 nan 0.000 0.272 98 P C -0.630 176.695 177.300 0.041 0.000 1.223 98 P CA -0.227 62.894 63.100 0.034 0.000 0.784 98 P CB 0.976 32.699 31.700 0.039 0.000 0.923 99 S N 1.094 116.824 115.700 0.049 0.000 2.566 99 S HA 0.098 4.568 4.470 -0.001 0.000 0.280 99 S C 0.214 174.842 174.600 0.048 0.000 1.343 99 S CA 0.155 58.388 58.200 0.054 0.000 1.036 99 S CB -0.054 63.179 63.200 0.055 0.000 0.866 99 S HN 0.395 nan 8.310 nan 0.000 0.526 100 K N 1.518 121.945 120.400 0.044 0.000 2.482 100 K HA 0.525 4.845 4.320 -0.001 0.000 0.251 100 K C -1.872 174.740 176.600 0.020 0.000 0.936 100 K CA -0.538 55.770 56.287 0.034 0.000 0.791 100 K CB 1.332 33.853 32.500 0.036 0.000 1.213 100 K HN 0.402 nan 8.250 nan 0.000 0.428 101 V N 3.827 123.733 119.914 -0.014 0.000 2.459 101 V HA 0.395 4.515 4.120 -0.001 0.000 0.295 101 V C -0.485 175.541 176.094 -0.113 0.000 1.029 101 V CA -0.941 61.300 62.300 -0.098 0.000 0.874 101 V CB 1.714 33.370 31.823 -0.278 0.000 0.985 101 V HN 0.487 nan 8.190 nan 0.000 0.438 102 V N 5.198 125.078 119.914 -0.057 0.000 2.347 102 V HA 0.404 4.523 4.120 -0.001 0.000 0.280 102 V C -0.710 175.405 176.094 0.036 0.000 1.021 102 V CA -0.713 61.599 62.300 0.019 0.000 0.847 102 V CB 0.963 32.817 31.823 0.051 0.000 0.990 102 V HN 0.699 nan 8.190 nan 0.000 0.444 103 Y N 2.515 122.908 120.300 0.155 0.000 2.299 103 Y HA 0.441 4.991 4.550 -0.000 0.000 0.326 103 Y C 0.618 176.605 175.900 0.145 0.000 1.164 103 Y CA -0.381 57.797 58.100 0.129 0.000 1.234 103 Y CB 1.083 39.563 38.460 0.033 0.000 1.219 103 Y HN 0.634 nan 8.280 nan 0.000 0.497 104 D N 1.717 122.298 120.400 0.302 0.000 2.945 104 D HA 0.149 4.788 4.640 -0.001 0.000 0.340 104 D C 0.431 176.818 176.300 0.146 0.000 1.240 104 D CA -0.307 53.824 54.000 0.219 0.000 0.749 104 D CB 0.198 41.162 40.800 0.273 0.000 1.217 104 D HN 0.707 nan 8.370 nan 0.000 0.514 105 R N -0.049 120.523 120.500 0.119 0.000 2.365 105 R HA 0.520 4.860 4.340 -0.001 0.000 0.223 105 R C 0.673 176.965 176.300 -0.013 0.000 0.899 105 R CA -0.298 55.834 56.100 0.053 0.000 1.059 105 R CB 0.357 30.671 30.300 0.023 0.000 1.086 105 R HN 0.091 nan 8.270 nan 0.000 0.522 106 A N 2.354 125.141 122.820 -0.055 0.000 2.498 106 A HA 0.077 4.397 4.320 -0.001 0.000 0.239 106 A C -0.216 177.261 177.584 -0.178 0.000 1.068 106 A CA 0.328 52.213 52.037 -0.254 0.000 0.766 106 A CB -0.327 18.443 19.000 -0.384 0.000 1.003 106 A HN 0.657 nan 8.150 nan 0.000 0.497 107 H N -0.182 118.903 119.070 0.025 0.000 2.992 107 H HA -0.170 4.385 4.556 -0.001 0.000 0.266 107 H C 0.664 176.012 175.328 0.034 0.000 1.200 107 H CA 0.802 56.867 56.048 0.030 0.000 1.135 107 H CB -2.466 27.315 29.762 0.031 0.000 1.282 107 H HN 1.026 nan 8.280 nan 0.000 0.351 108 S N -0.504 115.248 115.700 0.086 0.000 2.579 108 S HA 0.518 4.988 4.470 -0.001 0.000 0.275 108 S C 1.712 176.359 174.600 0.079 0.000 1.345 108 S CA -0.056 58.190 58.200 0.076 0.000 1.031 108 S CB 1.987 65.218 63.200 0.051 0.000 0.892 108 S HN 0.456 nan 8.310 nan 0.000 0.529 109 A N 2.178 125.044 122.820 0.077 0.000 1.892 109 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 109 A C 2.027 179.664 177.584 0.089 0.000 1.188 109 A CA 1.821 53.902 52.037 0.074 0.000 0.631 109 A CB -1.068 17.971 19.000 0.064 0.000 0.822 109 A HN 0.977 nan 8.150 nan 0.000 0.447 110 I N 0.818 121.444 120.570 0.094 0.000 2.226 110 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 110 I C 2.726 178.903 176.117 0.100 0.000 1.100 110 I CA 2.229 63.597 61.300 0.112 0.000 1.374 110 I CB -0.387 37.647 38.000 0.057 0.000 1.057 110 I HN 0.462 nan 8.210 nan 0.000 0.413 111 S N -0.152 115.583 115.700 0.058 0.000 2.400 111 S HA -0.189 4.281 4.470 -0.001 0.000 0.232 111 S C 1.584 176.225 174.600 0.069 0.000 1.025 111 S CA 1.483 59.705 58.200 0.036 0.000 0.993 111 S CB -0.721 62.470 63.200 -0.015 0.000 0.808 111 S HN 0.696 nan 8.310 nan 0.000 0.478 112 E N 1.252 121.504 120.200 0.087 0.000 2.465 112 E HA 0.457 4.806 4.350 -0.001 0.000 0.195 112 E C 0.476 177.136 176.600 0.100 0.000 1.028 112 E CA -0.011 56.443 56.400 0.090 0.000 0.899 112 E CB 0.448 30.200 29.700 0.087 0.000 1.032 112 E HN 0.663 nan 8.360 nan 0.000 0.468 113 A N 2.038 124.944 122.820 0.143 0.000 2.466 113 A HA 0.103 4.423 4.320 -0.001 0.000 0.238 113 A C 0.316 178.001 177.584 0.169 0.000 1.074 113 A CA 0.130 52.272 52.037 0.175 0.000 0.774 113 A CB 0.414 19.643 19.000 0.381 0.000 1.015 113 A HN -0.079 nan 8.150 nan 0.000 0.498 114 K N 0.998 121.461 120.400 0.105 0.000 2.166 114 K HA 0.373 4.693 4.320 -0.001 0.000 0.245 114 K C 0.947 177.627 176.600 0.133 0.000 0.967 114 K CA -0.819 55.523 56.287 0.092 0.000 0.863 114 K CB 1.062 33.579 32.500 0.027 0.000 1.107 114 K HN 0.721 nan 8.250 nan 0.000 0.436 115 R N 1.101 121.684 120.500 0.138 0.000 2.120 115 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 115 R C 1.728 178.095 176.300 0.112 0.000 1.123 115 R CA 1.537 57.749 56.100 0.186 0.000 0.975 115 R CB 0.038 30.417 30.300 0.132 0.000 0.866 115 R HN 0.750 nan 8.270 nan 0.000 0.446 116 E N 1.150 121.360 120.200 0.016 0.000 2.333 116 E HA -0.190 4.159 4.350 -0.001 0.000 0.198 116 E C 0.500 177.002 176.600 -0.164 0.000 1.007 116 E CA 1.214 57.583 56.400 -0.053 0.000 0.845 116 E CB -0.104 29.567 29.700 -0.049 0.000 0.766 116 E HN 0.213 nan 8.360 nan 0.000 0.507 117 D N 0.170 120.403 120.400 -0.279 0.000 2.309 117 D HA -0.044 4.595 4.640 -0.001 0.000 0.212 117 D C -0.402 175.359 176.300 -0.898 0.000 0.968 117 D CA 0.819 54.435 54.000 -0.639 0.000 0.882 117 D CB -0.084 40.153 40.800 -0.938 0.000 0.918 117 D HN 0.196 nan 8.370 nan 0.000 0.503 118 F N 0.473 120.268 119.950 -0.259 0.000 2.496 118 F HA 0.196 4.722 4.527 -0.001 0.000 0.341 118 F C 0.196 175.556 175.800 -0.732 0.000 1.134 118 F CA -1.435 56.203 58.000 -0.604 0.000 0.968 118 F CB 1.383 39.875 39.000 -0.847 0.000 1.205 118 F HN -0.385 nan 8.300 nan 0.000 0.436 119 D N 3.084 123.191 120.400 -0.488 0.000 2.468 119 D HA 0.070 4.709 4.640 -0.001 0.000 0.218 119 D C 0.446 176.476 176.300 -0.450 0.000 1.155 119 D CA -0.205 53.578 54.000 -0.362 0.000 0.924 119 D CB 0.307 40.958 40.800 -0.248 0.000 1.029 119 D HN 0.555 nan 8.370 nan 0.000 0.515 120 W N 2.028 123.214 121.300 -0.190 0.000 2.402 120 W HA -0.065 4.595 4.660 -0.001 0.000 0.286 120 W C 2.100 178.461 176.519 -0.263 0.000 1.221 120 W CA -0.107 57.071 57.345 -0.277 0.000 1.257 120 W CB 0.240 29.505 29.460 -0.325 0.000 1.120 120 W HN 0.350 nan 8.180 nan 0.000 0.551 121 E N 0.436 120.624 120.200 -0.020 0.000 2.085 121 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 121 E C 2.107 178.645 176.600 -0.104 0.000 0.994 121 E CA 1.732 58.098 56.400 -0.058 0.000 0.801 121 E CB -0.728 28.943 29.700 -0.049 0.000 0.743 121 E HN 0.196 nan 8.360 nan 0.000 0.453 122 K N 0.697 121.000 120.400 -0.162 0.000 2.103 122 K HA -0.008 4.312 4.320 -0.001 0.000 0.204 122 K C 2.262 178.664 176.600 -0.331 0.000 1.052 122 K CA 0.620 56.794 56.287 -0.190 0.000 0.945 122 K CB -0.566 31.830 32.500 -0.175 0.000 0.722 122 K HN 0.174 nan 8.250 nan 0.000 0.443 123 I N 0.368 120.611 120.570 -0.545 0.000 2.252 123 I HA -0.100 4.069 4.170 -0.001 0.000 0.245 123 I C 2.116 178.032 176.117 -0.334 0.000 1.102 123 I CA 1.403 62.172 61.300 -0.886 0.000 1.385 123 I CB -0.030 37.468 38.000 -0.836 0.000 1.064 123 I HN 0.165 nan 8.210 nan 0.000 0.414 124 L N -0.223 120.910 121.223 -0.151 0.000 2.607 124 L HA 0.088 4.428 4.340 -0.001 0.000 0.228 124 L C 0.198 177.046 176.870 -0.037 0.000 1.123 124 L CA -0.248 54.562 54.840 -0.051 0.000 0.890 124 L CB -0.297 41.719 42.059 -0.071 0.000 1.103 124 L HN 0.110 nan 8.230 nan 0.000 0.468 125 D N 0.599 120.964 120.400 -0.057 0.000 2.401 125 D HA 0.254 4.894 4.640 -0.001 0.000 0.254 125 D C 1.299 177.605 176.300 0.010 0.000 1.192 125 D CA 1.309 55.294 54.000 -0.024 0.000 0.885 125 D CB 0.820 41.604 40.800 -0.027 0.000 1.147 125 D HN 0.260 nan 8.370 nan 0.000 0.478 126 G N 2.597 111.413 108.800 0.027 0.000 2.184 126 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.264 126 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.264 126 G C 0.496 175.447 174.900 0.086 0.000 0.975 126 G CA 0.304 45.436 45.100 0.053 0.000 0.642 126 G HN 0.921 nan 8.290 nan 0.000 0.536 127 A N -0.086 122.788 122.820 0.090 0.000 2.440 127 A HA 0.606 4.925 4.320 -0.001 0.000 0.251 127 A C 1.291 178.971 177.584 0.160 0.000 1.089 127 A CA 0.955 53.083 52.037 0.152 0.000 0.779 127 A CB 0.380 19.479 19.000 0.164 0.000 1.022 127 A HN 0.863 nan 8.150 nan 0.000 0.492 128 R N 0.842 121.473 120.500 0.218 0.000 2.334 128 R HA 0.144 4.484 4.340 -0.001 0.000 0.216 128 R C -0.269 176.242 176.300 0.352 0.000 0.905 128 R CA 0.218 56.456 56.100 0.230 0.000 1.064 128 R CB -0.043 30.389 30.300 0.220 0.000 1.046 128 R HN 0.815 nan 8.270 nan 0.000 0.508 129 W N -0.841 120.552 121.300 0.154 0.000 3.464 129 W HA 0.447 5.107 4.660 -0.000 0.000 0.292 129 W C -2.358 174.340 176.519 0.299 0.000 1.262 129 W CA -1.898 55.559 57.345 0.186 0.000 1.202 129 W CB 1.314 30.858 29.460 0.139 0.000 1.334 129 W HN 0.052 nan 8.180 nan 0.000 0.561 130 F N 5.046 125.141 119.950 0.242 0.000 2.562 130 F HA 0.430 4.957 4.527 -0.001 0.000 0.319 130 F C -1.311 174.741 175.800 0.419 0.000 1.154 130 F CA -0.484 57.695 58.000 0.299 0.000 0.931 130 F CB 1.090 40.134 39.000 0.073 0.000 1.198 130 F HN 0.318 nan 8.300 nan 0.000 0.444 131 H N 6.314 125.217 119.070 -0.277 0.000 2.524 131 H HA 0.691 5.246 4.556 -0.001 0.000 0.353 131 H C -1.495 173.568 175.328 -0.440 0.000 1.136 131 H CA -0.677 55.255 56.048 -0.193 0.000 1.193 131 H CB 1.451 31.254 29.762 0.068 0.000 1.558 131 H HN 0.511 nan 8.280 nan 0.000 0.515 132 F N 1.450 120.791 119.950 -1.016 0.000 2.685 132 F HA 0.704 5.231 4.527 -0.001 0.000 0.315 132 F C -1.245 174.220 175.800 -0.559 0.000 1.126 132 F CA -0.761 56.869 58.000 -0.617 0.000 0.950 132 F CB 1.102 39.896 39.000 -0.344 0.000 1.360 132 F HN 0.579 nan 8.300 nan 0.000 0.469 133 S N -0.446 115.162 115.700 -0.153 0.000 2.632 133 S HA 0.609 5.079 4.470 -0.001 0.000 0.289 133 S C 0.429 175.114 174.600 0.141 0.000 1.115 133 S CA -0.241 57.872 58.200 -0.144 0.000 0.889 133 S CB 1.226 64.403 63.200 -0.040 0.000 1.116 133 S HN 1.491 nan 8.310 nan 0.000 0.486 134 G N 0.599 109.484 108.800 0.141 0.000 2.776 134 G HA2 0.109 4.069 3.960 -0.001 0.000 0.209 134 G HA3 0.109 4.069 3.960 -0.001 0.000 0.209 134 G C 0.864 175.840 174.900 0.126 0.000 1.145 134 G CA 0.134 45.409 45.100 0.293 0.000 0.791 134 G HN 0.715 nan 8.290 nan 0.000 0.530 135 I N 0.406 120.988 120.570 0.019 0.000 2.439 135 I HA -0.098 4.072 4.170 -0.001 0.000 0.251 135 I C 2.785 178.787 176.117 -0.192 0.000 1.139 135 I CA 0.978 62.198 61.300 -0.132 0.000 1.438 135 I CB 0.059 37.995 38.000 -0.107 0.000 1.085 135 I HN 0.060 nan 8.210 nan 0.000 0.427 136 T N 0.800 115.323 114.554 -0.053 0.000 2.809 136 T HA -0.009 4.341 4.350 -0.001 0.000 0.260 136 T C -0.517 174.147 174.700 -0.059 0.000 1.039 136 T CA 0.984 63.066 62.100 -0.031 0.000 1.141 136 T CB -1.097 67.829 68.868 0.096 0.000 0.869 136 T HN 0.179 nan 8.240 nan 0.000 0.437 137 P HA -0.078 nan 4.420 nan 0.000 0.216 137 P C -1.457 175.708 177.300 -0.225 0.000 1.153 137 P CA 1.592 64.687 63.100 -0.009 0.000 0.858 137 P CB -1.106 30.706 31.700 0.187 0.000 0.789 138 P HA -0.018 nan 4.420 nan 0.000 0.237 138 P C 1.375 178.478 177.300 -0.328 0.000 1.178 138 P CA 0.865 63.604 63.100 -0.602 0.000 0.766 138 P CB -0.426 30.548 31.700 -1.210 0.000 0.876 139 L N -1.459 119.607 121.223 -0.261 0.000 2.275 139 L HA 0.102 4.441 4.340 -0.001 0.000 0.215 139 L C 1.356 178.164 176.870 -0.104 0.000 1.119 139 L CA 0.968 55.699 54.840 -0.181 0.000 0.790 139 L CB -0.671 41.303 42.059 -0.142 0.000 0.919 139 L HN 0.101 nan 8.230 nan 0.000 0.443 140 G N -2.910 105.857 108.800 -0.055 0.000 2.601 140 G HA2 0.367 4.327 3.960 -0.001 0.000 0.291 140 G HA3 0.367 4.327 3.960 -0.001 0.000 0.291 140 G C 0.172 175.091 174.900 0.032 0.000 1.456 140 G CA 0.054 45.153 45.100 -0.003 0.000 0.804 140 G HN -0.235 nan 8.290 nan 0.000 0.499 141 K N -0.319 120.110 120.400 0.047 0.000 2.097 141 K HA -0.006 4.314 4.320 -0.001 0.000 0.206 141 K C 1.573 178.218 176.600 0.075 0.000 1.049 141 K CA 2.229 58.551 56.287 0.058 0.000 0.933 141 K CB -0.451 32.083 32.500 0.058 0.000 0.717 141 K HN 0.554 nan 8.250 nan 0.000 0.442 142 E N -0.234 120.021 120.200 0.092 0.000 2.474 142 E HA 0.176 4.526 4.350 -0.001 0.000 0.195 142 E C 1.863 178.540 176.600 0.129 0.000 1.039 142 E CA 0.046 56.510 56.400 0.107 0.000 0.881 142 E CB 0.171 29.943 29.700 0.119 0.000 0.970 142 E HN 0.535 nan 8.360 nan 0.000 0.486 143 L N 1.009 122.311 121.223 0.133 0.000 2.093 143 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 143 L C -0.586 176.369 176.870 0.141 0.000 1.085 143 L CA 1.222 56.160 54.840 0.164 0.000 0.755 143 L CB -1.466 40.693 42.059 0.165 0.000 0.904 143 L HN 0.065 nan 8.230 nan 0.000 0.435 144 P HA -0.185 nan 4.420 nan 0.000 0.216 144 P C 1.798 179.212 177.300 0.190 0.000 1.150 144 P CA 1.465 64.703 63.100 0.230 0.000 0.837 144 P CB 0.081 31.886 31.700 0.175 0.000 0.786 145 L N -1.970 119.315 121.223 0.104 0.000 2.209 145 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 145 L C 2.394 179.245 176.870 -0.031 0.000 1.094 145 L CA 0.774 55.645 54.840 0.051 0.000 0.790 145 L CB -0.611 41.484 42.059 0.060 0.000 0.932 145 L HN -0.097 nan 8.230 nan 0.000 0.447 146 I N -0.079 120.486 120.570 -0.008 0.000 2.179 146 I HA -0.326 3.844 4.170 -0.001 0.000 0.242 146 I C 2.426 178.276 176.117 -0.446 0.000 1.088 146 I CA 1.495 62.754 61.300 -0.068 0.000 1.357 146 I CB -0.146 37.893 38.000 0.065 0.000 1.051 146 I HN 0.202 nan 8.210 nan 0.000 0.409 147 L N 0.234 121.190 121.223 -0.445 0.000 2.083 147 L HA -0.234 4.106 4.340 -0.001 0.000 0.209 147 L C 2.581 178.873 176.870 -0.963 0.000 1.083 147 L CA 1.377 55.746 54.840 -0.785 0.000 0.752 147 L CB -0.395 41.276 42.059 -0.645 0.000 0.899 147 L HN 0.292 nan 8.230 nan 0.000 0.433 148 E N -0.104 119.734 120.200 -0.603 0.000 2.072 148 E HA -0.233 4.116 4.350 -0.001 0.000 0.191 148 E C 1.620 177.870 176.600 -0.583 0.000 0.985 148 E CA 1.286 57.383 56.400 -0.506 0.000 0.801 148 E CB 0.151 29.810 29.700 -0.069 0.000 0.750 148 E HN 0.434 nan 8.360 nan 0.000 0.452 149 D N 0.349 120.440 120.400 -0.515 0.000 2.104 149 D HA -0.187 4.453 4.640 -0.001 0.000 0.194 149 D C 1.811 177.561 176.300 -0.917 0.000 0.994 149 D CA 1.487 55.184 54.000 -0.505 0.000 0.830 149 D CB -0.352 40.298 40.800 -0.251 0.000 0.959 149 D HN 0.287 nan 8.370 nan 0.000 0.452 150 A N 0.517 122.382 122.820 -1.592 0.000 1.898 150 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 150 A C 2.424 179.200 177.584 -1.347 0.000 1.181 150 A CA 0.863 51.650 52.037 -2.083 0.000 0.620 150 A CB -0.735 16.479 19.000 -2.977 0.000 0.819 150 A HN 0.199 nan 8.150 nan 0.000 0.442 151 L N -0.871 119.632 121.223 -1.199 0.000 2.156 151 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 151 L C 2.501 178.788 176.870 -0.971 0.000 1.095 151 L CA 1.336 55.522 54.840 -1.090 0.000 0.770 151 L CB -0.301 40.933 42.059 -1.376 0.000 0.914 151 L HN 0.338 nan 8.230 nan 0.000 0.439 152 K N -0.533 119.379 120.400 -0.812 0.000 2.097 152 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 152 K C 2.027 178.444 176.600 -0.305 0.000 1.050 152 K CA 0.998 57.021 56.287 -0.440 0.000 0.938 152 K CB -0.101 32.230 32.500 -0.281 0.000 0.718 152 K HN 0.091 nan 8.250 nan 0.000 0.442 153 V N 1.324 121.013 119.914 -0.374 0.000 2.453 153 V HA -0.208 3.912 4.120 -0.001 0.000 0.247 153 V C 2.319 178.261 176.094 -0.253 0.000 1.048 153 V CA 1.898 64.041 62.300 -0.261 0.000 1.049 153 V CB -0.567 31.118 31.823 -0.230 0.000 0.672 153 V HN 0.328 nan 8.190 nan 0.000 0.457 154 A N 0.681 123.277 122.820 -0.372 0.000 1.908 154 A HA -0.309 4.011 4.320 -0.001 0.000 0.218 154 A C 2.080 179.578 177.584 -0.144 0.000 1.181 154 A CA 2.432 54.307 52.037 -0.270 0.000 0.627 154 A CB -0.863 17.938 19.000 -0.331 0.000 0.818 154 A HN 0.605 nan 8.150 nan 0.000 0.445 155 N N 0.170 118.794 118.700 -0.126 0.000 2.120 155 N HA -0.216 4.524 4.740 -0.001 0.000 0.188 155 N C 1.820 177.319 175.510 -0.018 0.000 1.024 155 N CA 1.961 55.009 53.050 -0.003 0.000 0.852 155 N CB -0.354 38.211 38.487 0.130 0.000 1.003 155 N HN 0.703 nan 8.380 nan 0.000 0.424 156 E N 0.265 120.436 120.200 -0.048 0.000 2.106 156 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 156 E C 1.184 177.762 176.600 -0.036 0.000 0.984 156 E CA 1.034 57.411 56.400 -0.037 0.000 0.806 156 E CB -0.108 29.563 29.700 -0.048 0.000 0.750 156 E HN 0.345 nan 8.360 nan 0.000 0.458 157 K N -0.279 120.090 120.400 -0.051 0.000 2.459 157 K HA 0.071 4.391 4.320 -0.001 0.000 0.193 157 K C 0.866 177.451 176.600 -0.025 0.000 1.030 157 K CA 0.456 56.721 56.287 -0.037 0.000 1.026 157 K CB 0.229 32.702 32.500 -0.044 0.000 0.809 157 K HN 0.357 nan 8.250 nan 0.000 0.504 158 G N 1.714 110.497 108.800 -0.027 0.000 2.246 158 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.273 158 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.273 158 G C -0.021 174.863 174.900 -0.027 0.000 1.055 158 G CA -0.068 45.020 45.100 -0.020 0.000 0.851 158 G HN 0.116 nan 8.290 nan 0.000 0.500 159 V N 0.963 120.853 119.914 -0.040 0.000 2.498 159 V HA 0.437 4.557 4.120 -0.001 0.000 0.279 159 V C 1.262 177.286 176.094 -0.116 0.000 1.048 159 V CA 0.073 62.349 62.300 -0.041 0.000 0.967 159 V CB 1.373 33.186 31.823 -0.017 0.000 0.988 159 V HN 0.404 nan 8.190 nan 0.000 0.473 160 T N 4.607 119.023 114.554 -0.229 0.000 2.930 160 T HA 0.352 4.702 4.350 -0.001 0.000 0.306 160 T C -0.132 174.137 174.700 -0.717 0.000 1.045 160 T CA -0.068 61.715 62.100 -0.528 0.000 1.134 160 T CB 0.976 69.301 68.868 -0.904 0.000 0.961 160 T HN 0.419 nan 8.240 nan 0.000 0.545 161 V N 3.242 122.835 119.914 -0.535 0.000 2.531 161 V HA 0.552 4.672 4.120 -0.001 0.000 0.301 161 V C -0.014 175.974 176.094 -0.175 0.000 1.034 161 V CA -0.891 61.254 62.300 -0.258 0.000 0.865 161 V CB 1.990 33.853 31.823 0.065 0.000 0.995 161 V HN 1.082 nan 8.190 nan 0.000 0.424 162 S N 3.269 118.967 115.700 -0.003 0.000 2.537 162 S HA 0.751 5.221 4.470 -0.001 0.000 0.301 162 S C -0.704 173.798 174.600 -0.164 0.000 1.092 162 S CA -0.725 57.573 58.200 0.163 0.000 1.048 162 S CB 1.787 65.377 63.200 0.650 0.000 1.053 162 S HN 0.898 nan 8.310 nan 0.000 0.501 163 C N 2.669 121.775 119.300 -0.324 0.000 2.481 163 C HA 0.621 5.081 4.460 -0.001 0.000 0.324 163 C C -1.253 173.517 174.990 -0.367 0.000 1.170 163 C CA -0.491 58.065 59.018 -0.771 0.000 1.361 163 C CB 0.661 27.899 27.740 -0.837 0.000 1.977 163 C HN 1.018 nan 8.230 nan 0.000 0.459 164 D N 4.628 124.841 120.400 -0.312 0.000 2.396 164 D HA 0.262 4.901 4.640 -0.001 0.000 0.225 164 D C 1.121 177.384 176.300 -0.062 0.000 1.121 164 D CA -0.188 53.782 54.000 -0.051 0.000 0.853 164 D CB 0.865 41.736 40.800 0.119 0.000 1.043 164 D HN 0.680 nan 8.370 nan 0.000 0.500 165 L N 3.073 124.288 121.223 -0.013 0.000 2.043 165 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 165 L C 0.810 177.765 176.870 0.143 0.000 1.075 165 L CA 0.602 55.478 54.840 0.060 0.000 0.752 165 L CB -0.460 41.640 42.059 0.068 0.000 0.891 165 L HN 0.524 nan 8.230 nan 0.000 0.432 166 N N -0.173 118.608 118.700 0.134 0.000 2.686 166 N HA -0.280 4.459 4.740 -0.001 0.000 0.261 166 N C -0.379 175.252 175.510 0.201 0.000 1.001 166 N CA 0.639 53.775 53.050 0.142 0.000 0.764 166 N CB -1.374 37.165 38.487 0.087 0.000 0.898 166 N HN 0.280 nan 8.380 nan 0.000 0.544 167 Y N 1.087 121.479 120.300 0.153 0.000 2.721 167 Y HA 0.038 4.588 4.550 -0.001 0.000 0.329 167 Y C 0.593 176.607 175.900 0.190 0.000 1.211 167 Y CA 0.373 58.602 58.100 0.216 0.000 1.512 167 Y CB 0.474 39.015 38.460 0.135 0.000 1.249 167 Y HN 0.049 nan 8.280 nan 0.000 0.549 168 R N 5.142 125.329 120.500 -0.521 0.000 2.513 168 R HA 0.472 4.812 4.340 -0.001 0.000 0.301 168 R C 0.421 176.335 176.300 -0.643 0.000 0.968 168 R CA -0.007 55.833 56.100 -0.434 0.000 0.872 168 R CB 1.615 31.755 30.300 -0.267 0.000 1.177 168 R HN 0.842 nan 8.270 nan 0.000 0.444 169 A N 2.892 125.517 122.820 -0.326 0.000 1.897 169 A HA -0.134 4.186 4.320 -0.001 0.000 0.215 169 A C 1.966 179.537 177.584 -0.022 0.000 1.181 169 A CA 1.107 53.107 52.037 -0.062 0.000 0.620 169 A CB -0.159 18.937 19.000 0.160 0.000 0.821 169 A HN 0.588 nan 8.150 nan 0.000 0.443 170 R N -0.555 119.919 120.500 -0.043 0.000 2.154 170 R HA -0.119 4.221 4.340 -0.001 0.000 0.248 170 R C 1.748 177.992 176.300 -0.092 0.000 1.155 170 R CA 1.664 57.735 56.100 -0.048 0.000 0.979 170 R CB -0.475 29.785 30.300 -0.068 0.000 0.869 170 R HN 0.600 nan 8.270 nan 0.000 0.452 171 L N -2.054 119.072 121.223 -0.162 0.000 2.357 171 L HA 0.186 4.526 4.340 -0.001 0.000 0.211 171 L C -0.137 176.683 176.870 -0.083 0.000 1.075 171 L CA -0.199 54.496 54.840 -0.242 0.000 0.830 171 L CB 0.132 41.897 42.059 -0.491 0.000 0.996 171 L HN 0.199 nan 8.230 nan 0.000 0.467 172 W N -1.484 119.723 121.300 -0.156 0.000 2.989 172 W HA 0.482 5.142 4.660 -0.001 0.000 0.344 172 W C -0.561 175.973 176.519 0.025 0.000 1.233 172 W CA -1.784 55.527 57.345 -0.056 0.000 1.187 172 W CB -0.516 28.934 29.460 -0.016 0.000 1.443 172 W HN -0.162 nan 8.180 nan 0.000 0.573 173 T N -0.809 113.922 114.554 0.295 0.000 2.899 173 T HA 0.234 4.584 4.350 -0.001 0.000 0.284 173 T C 1.249 176.034 174.700 0.141 0.000 1.004 173 T CA 0.059 62.288 62.100 0.215 0.000 1.043 173 T CB 1.731 70.663 68.868 0.107 0.000 1.013 173 T HN 0.745 nan 8.240 nan 0.000 0.518 174 K N 0.479 120.936 120.400 0.094 0.000 2.074 174 K HA -0.203 4.117 4.320 -0.001 0.000 0.209 174 K C 2.224 178.711 176.600 -0.188 0.000 1.048 174 K CA 1.891 58.067 56.287 -0.184 0.000 0.926 174 K CB -1.196 31.154 32.500 -0.251 0.000 0.713 174 K HN 0.757 nan 8.250 nan 0.000 0.444 175 E N 0.978 121.108 120.200 -0.116 0.000 2.110 175 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 175 E C 2.154 178.654 176.600 -0.168 0.000 0.988 175 E CA 1.949 58.280 56.400 -0.116 0.000 0.804 175 E CB -1.099 28.565 29.700 -0.060 0.000 0.745 175 E HN 0.810 nan 8.360 nan 0.000 0.458 176 E N 0.199 120.287 120.200 -0.187 0.000 2.072 176 E HA 0.291 4.641 4.350 -0.001 0.000 0.190 176 E C 2.546 178.771 176.600 -0.626 0.000 0.982 176 E CA 1.603 57.870 56.400 -0.221 0.000 0.803 176 E CB -0.905 28.799 29.700 0.006 0.000 0.755 176 E HN 0.884 nan 8.360 nan 0.000 0.453 177 A N 0.789 122.931 122.820 -1.130 0.000 1.892 177 A HA -0.314 4.006 4.320 -0.001 0.000 0.218 177 A C 2.365 179.571 177.584 -0.630 0.000 1.188 177 A CA 2.012 53.158 52.037 -1.486 0.000 0.631 177 A CB -0.502 17.948 19.000 -0.917 0.000 0.822 177 A HN 0.580 nan 8.150 nan 0.000 0.447 178 Q N -0.665 118.901 119.800 -0.389 0.000 2.135 178 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 178 Q C 2.281 178.173 176.000 -0.180 0.000 0.981 178 Q CA 1.904 57.577 55.803 -0.217 0.000 0.856 178 Q CB -0.218 28.427 28.738 -0.155 0.000 0.902 178 Q HN 0.554 nan 8.270 nan 0.000 0.425 179 K N -0.247 120.039 120.400 -0.191 0.000 2.211 179 K HA -0.004 4.315 4.320 -0.001 0.000 0.203 179 K C 1.075 177.584 176.600 -0.153 0.000 1.050 179 K CA 0.701 56.910 56.287 -0.130 0.000 0.945 179 K CB -0.388 32.056 32.500 -0.093 0.000 0.732 179 K HN 0.088 nan 8.250 nan 0.000 0.451 183 P HA -0.058 nan 4.420 nan 0.000 0.217 183 P C 0.618 178.060 177.300 0.238 0.000 1.148 183 P CA 1.317 64.444 63.100 0.045 0.000 0.828 183 P CB 0.002 31.681 31.700 -0.036 0.000 0.783 187 Y N 0.663 121.041 120.300 0.129 0.000 2.507 187 Y HA 0.338 4.888 4.550 -0.001 0.000 0.254 187 Y C 0.463 176.443 175.900 0.133 0.000 1.171 187 Y CA -0.157 57.994 58.100 0.084 0.000 1.238 187 Y CB 0.881 39.348 38.460 0.011 0.000 1.148 187 Y HN -0.214 nan 8.280 nan 0.000 0.525 188 V N 1.951 122.081 119.914 0.360 0.000 2.407 188 V HA 0.107 4.226 4.120 -0.001 0.000 0.278 188 V C 0.242 176.549 176.094 0.355 0.000 1.037 188 V CA -0.431 62.070 62.300 0.335 0.000 0.900 188 V CB 1.543 33.578 31.823 0.354 0.000 0.983 188 V HN 0.323 nan 8.190 nan 0.000 0.459 189 D N 2.737 123.251 120.400 0.190 0.000 2.324 189 D HA 0.091 4.731 4.640 -0.001 0.000 0.212 189 D C 0.172 176.593 176.300 0.201 0.000 0.984 189 D CA 0.937 55.045 54.000 0.180 0.000 0.885 189 D CB 1.281 42.078 40.800 -0.005 0.000 0.996 189 D HN 0.352 nan 8.370 nan 0.000 0.505 190 V N 2.131 122.092 119.914 0.079 0.000 2.483 190 V HA 0.256 4.376 4.120 -0.001 0.000 0.297 190 V C -0.732 175.278 176.094 -0.140 0.000 1.027 190 V CA -0.836 61.493 62.300 0.049 0.000 0.855 190 V CB 2.500 34.449 31.823 0.210 0.000 0.995 190 V HN -0.043 nan 8.190 nan 0.000 0.424 191 L N 6.559 127.569 121.223 -0.356 0.000 2.295 191 L HA 0.695 5.034 4.340 -0.001 0.000 0.285 191 L C -0.669 176.113 176.870 -0.147 0.000 1.035 191 L CA 0.222 54.778 54.840 -0.473 0.000 0.806 191 L CB 1.280 42.752 42.059 -0.977 0.000 1.214 191 L HN 0.542 nan 8.230 nan 0.000 0.426 192 I N 5.125 125.659 120.570 -0.059 0.000 2.433 192 I HA 0.851 5.021 4.170 -0.001 0.000 0.292 192 I C -0.105 176.055 176.117 0.071 0.000 1.001 192 I CA 0.068 61.428 61.300 0.100 0.000 1.119 192 I CB 1.719 39.818 38.000 0.164 0.000 1.289 192 I HN 0.803 nan 8.210 nan 0.000 0.438 193 A N 5.461 128.343 122.820 0.103 0.000 2.536 193 A HA 0.734 5.054 4.320 -0.001 0.000 0.293 193 A C -1.689 175.938 177.584 0.071 0.000 1.119 193 A CA -0.827 51.253 52.037 0.072 0.000 0.654 193 A CB 1.534 20.554 19.000 0.033 0.000 1.291 193 A HN 0.765 nan 8.150 nan 0.000 0.439 194 N N -1.741 117.007 118.700 0.080 0.000 2.629 194 N HA 0.590 5.330 4.740 -0.001 0.000 0.279 194 N C 0.700 176.272 175.510 0.104 0.000 1.344 194 N CA 0.067 53.172 53.050 0.092 0.000 0.789 194 N CB 1.192 39.731 38.487 0.087 0.000 1.508 194 N HN 0.753 nan 8.380 nan 0.000 0.516 195 E N 0.388 120.672 120.200 0.139 0.000 2.065 195 E HA -0.259 4.090 4.350 -0.001 0.000 0.201 195 E C 1.709 178.330 176.600 0.035 0.000 1.016 195 E CA 2.740 59.185 56.400 0.075 0.000 0.818 195 E CB -1.421 28.320 29.700 0.068 0.000 0.749 195 E HN 0.705 nan 8.360 nan 0.000 0.453 196 E N 1.031 121.265 120.200 0.056 0.000 2.058 196 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 196 E C 2.043 178.650 176.600 0.012 0.000 0.997 196 E CA 1.113 57.536 56.400 0.038 0.000 0.801 196 E CB -0.640 29.112 29.700 0.087 0.000 0.746 196 E HN 0.818 nan 8.360 nan 0.000 0.450 197 D N 0.280 120.718 120.400 0.063 0.000 2.144 197 D HA -0.049 4.591 4.640 -0.001 0.000 0.200 197 D C 2.044 178.347 176.300 0.005 0.000 0.978 197 D CA 0.874 54.918 54.000 0.073 0.000 0.833 197 D CB -0.264 40.605 40.800 0.115 0.000 0.961 197 D HN 0.290 nan 8.370 nan 0.000 0.470 198 I N 1.214 121.789 120.570 0.009 0.000 2.252 198 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 198 I C 2.771 178.870 176.117 -0.030 0.000 1.102 198 I CA 1.372 62.674 61.300 0.003 0.000 1.385 198 I CB -1.098 36.914 38.000 0.019 0.000 1.064 198 I HN 0.058 nan 8.210 nan 0.000 0.414 199 E N 1.836 122.002 120.200 -0.057 0.000 2.017 199 E HA -0.262 4.088 4.350 -0.001 0.000 0.193 199 E C 2.497 179.013 176.600 -0.140 0.000 0.997 199 E CA 2.193 58.543 56.400 -0.084 0.000 0.804 199 E CB -0.942 28.708 29.700 -0.084 0.000 0.757 199 E HN 0.573 nan 8.360 nan 0.000 0.448 200 K N 0.266 120.523 120.400 -0.239 0.000 2.062 200 K HA 0.177 4.497 4.320 -0.001 0.000 0.205 200 K C 2.517 178.910 176.600 -0.345 0.000 1.051 200 K CA 1.443 57.477 56.287 -0.422 0.000 0.941 200 K CB -0.772 31.169 32.500 -0.930 0.000 0.719 200 K HN 0.361 nan 8.250 nan 0.000 0.440 201 V N 0.369 120.147 119.914 -0.228 0.000 2.599 201 V HA 0.076 4.196 4.120 -0.001 0.000 0.245 201 V C 2.269 178.311 176.094 -0.087 0.000 1.046 201 V CA 0.993 63.212 62.300 -0.135 0.000 1.065 201 V CB -0.034 31.775 31.823 -0.023 0.000 0.703 201 V HN 0.431 nan 8.190 nan 0.000 0.464 202 L N 0.291 121.487 121.223 -0.044 0.000 2.590 202 L HA 0.382 4.722 4.340 -0.001 0.000 0.227 202 L C 1.627 178.534 176.870 0.062 0.000 1.099 202 L CA 0.777 55.636 54.840 0.031 0.000 0.872 202 L CB -0.145 41.962 42.059 0.080 0.000 1.088 202 L HN 0.554 nan 8.230 nan 0.000 0.479 203 G N 1.878 110.673 108.800 -0.009 0.000 2.246 203 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.273 203 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.273 203 G C -0.054 174.847 174.900 0.001 0.000 1.055 203 G CA 0.140 45.230 45.100 -0.015 0.000 0.851 203 G HN 0.330 nan 8.290 nan 0.000 0.500 204 I N 0.023 120.596 120.570 0.005 0.000 2.498 204 I HA 0.639 4.809 4.170 -0.001 0.000 0.290 204 I C -0.037 176.065 176.117 -0.026 0.000 1.032 204 I CA -0.742 60.560 61.300 0.003 0.000 1.073 204 I CB 2.281 40.306 38.000 0.042 0.000 1.251 204 I HN 0.128 nan 8.210 nan 0.000 0.426 205 S N 4.331 120.008 115.700 -0.039 0.000 2.546 205 S HA 0.830 5.299 4.470 -0.001 0.000 0.274 205 S C -1.251 173.310 174.600 -0.065 0.000 1.121 205 S CA -0.430 57.737 58.200 -0.055 0.000 0.887 205 S CB 2.065 65.233 63.200 -0.052 0.000 1.094 205 S HN 0.311 nan 8.310 nan 0.000 0.474 206 V N 1.971 121.833 119.914 -0.087 0.000 3.049 206 V HA 0.724 4.844 4.120 -0.001 0.000 0.309 206 V C 0.180 176.211 176.094 -0.104 0.000 1.148 206 V CA -0.621 61.622 62.300 -0.095 0.000 0.990 206 V CB 1.762 33.516 31.823 -0.115 0.000 1.039 206 V HN 1.040 nan 8.190 nan 0.000 0.430 207 E N 0.908 121.058 120.200 -0.083 0.000 2.354 207 E HA 0.502 4.851 4.350 -0.001 0.000 0.269 207 E C 0.895 177.443 176.600 -0.087 0.000 1.036 207 E CA -0.019 56.338 56.400 -0.072 0.000 0.876 207 E CB 0.893 30.563 29.700 -0.050 0.000 1.009 207 E HN 2.431 nan 8.360 nan 0.000 0.416 208 G N 0.775 109.531 108.800 -0.073 0.000 2.370 208 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.268 208 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.268 208 G C 0.388 175.239 174.900 -0.081 0.000 1.122 208 G CA 0.292 45.355 45.100 -0.060 0.000 0.963 208 G HN 0.913 nan 8.290 nan 0.000 0.500 209 L N -0.867 120.300 121.223 -0.093 0.000 3.086 209 L HA 0.344 4.684 4.340 -0.001 0.000 0.274 209 L C 1.680 178.587 176.870 0.061 0.000 1.184 209 L CA 0.256 55.028 54.840 -0.113 0.000 1.002 209 L CB -0.289 41.563 42.059 -0.345 0.000 1.383 209 L HN 0.462 nan 8.230 nan 0.000 0.582 218 R N 1.325 121.755 120.500 -0.116 0.000 2.075 218 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 218 R C 2.123 178.489 176.300 0.111 0.000 1.126 218 R CA 2.275 58.243 56.100 -0.221 0.000 0.963 218 R CB -0.162 29.746 30.300 -0.653 0.000 0.858 218 R HN 0.752 nan 8.270 nan 0.000 0.435 219 E N 1.097 121.326 120.200 0.049 0.000 2.153 219 E HA -0.101 4.249 4.350 -0.001 0.000 0.194 219 E C 1.909 178.556 176.600 0.077 0.000 0.988 219 E CA 1.266 57.714 56.400 0.080 0.000 0.811 219 E CB -0.507 29.213 29.700 0.033 0.000 0.746 219 E HN 0.517 nan 8.360 nan 0.000 0.466 220 A N -0.458 122.386 122.820 0.040 0.000 1.873 220 A HA 0.002 4.322 4.320 -0.001 0.000 0.215 220 A C 2.299 179.834 177.584 -0.083 0.000 1.186 220 A CA 1.559 53.564 52.037 -0.053 0.000 0.616 220 A CB -0.675 18.248 19.000 -0.129 0.000 0.823 220 A HN 0.559 nan 8.150 nan 0.000 0.442 221 Y N -0.000 120.351 120.300 0.085 0.000 2.181 221 Y HA -0.121 4.428 4.550 -0.001 0.000 0.288 221 Y C 2.917 178.883 175.900 0.111 0.000 1.146 221 Y CA 1.096 59.271 58.100 0.125 0.000 1.164 221 Y CB -0.467 38.141 38.460 0.246 0.000 0.982 221 Y HN 0.336 nan 8.280 nan 0.000 0.515 222 A N -0.115 122.902 122.820 0.328 0.000 1.930 222 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 222 A C 2.229 179.833 177.584 0.033 0.000 1.175 222 A CA 1.811 53.982 52.037 0.224 0.000 0.627 222 A CB -0.604 18.588 19.000 0.319 0.000 0.815 222 A HN 0.422 nan 8.150 nan 0.000 0.443 223 K N -0.456 119.963 120.400 0.031 0.000 2.057 223 K HA -0.053 4.267 4.320 -0.001 0.000 0.207 223 K C 1.864 178.414 176.600 -0.084 0.000 1.049 223 K CA 1.439 57.712 56.287 -0.023 0.000 0.931 223 K CB -0.253 32.236 32.500 -0.018 0.000 0.714 223 K HN 0.486 nan 8.250 nan 0.000 0.440 224 I N 0.565 121.077 120.570 -0.096 0.000 2.315 224 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 224 I C 2.157 178.194 176.117 -0.134 0.000 1.117 224 I CA 1.125 62.364 61.300 -0.102 0.000 1.404 224 I CB -0.163 37.771 38.000 -0.110 0.000 1.071 224 I HN 0.288 nan 8.210 nan 0.000 0.419 225 A N 0.944 123.617 122.820 -0.246 0.000 1.898 225 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 225 A C 2.144 179.288 177.584 -0.734 0.000 1.181 225 A CA 1.675 53.413 52.037 -0.500 0.000 0.620 225 A CB -0.631 17.921 19.000 -0.746 0.000 0.819 225 A HN 0.666 nan 8.150 nan 0.000 0.442 226 E N -0.046 119.739 120.200 -0.692 0.000 2.150 226 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 226 E C 1.640 178.179 176.600 -0.103 0.000 0.985 226 E CA 1.265 57.482 56.400 -0.305 0.000 0.814 226 E CB -0.399 29.289 29.700 -0.019 0.000 0.752 226 E HN 0.720 nan 8.360 nan 0.000 0.466 227 E N 0.776 120.919 120.200 -0.094 0.000 2.072 227 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 227 E C 2.268 178.863 176.600 -0.009 0.000 0.985 227 E CA 1.195 57.568 56.400 -0.045 0.000 0.801 227 E CB 0.106 29.782 29.700 -0.040 0.000 0.750 227 E HN 0.131 nan 8.360 nan 0.000 0.452 228 V N 0.908 120.844 119.914 0.038 0.000 2.343 228 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 228 V C 2.261 178.486 176.094 0.218 0.000 1.051 228 V CA 2.078 64.505 62.300 0.210 0.000 1.036 228 V CB -0.502 31.470 31.823 0.248 0.000 0.654 228 V HN 0.325 nan 8.190 nan 0.000 0.451 229 T N -1.174 113.456 114.554 0.128 0.000 2.942 229 T HA -0.104 4.246 4.350 -0.001 0.000 0.265 229 T C 2.080 176.792 174.700 0.019 0.000 1.062 229 T CA 0.983 63.167 62.100 0.141 0.000 1.139 229 T CB -0.139 68.873 68.868 0.240 0.000 0.883 229 T HN 0.322 nan 8.240 nan 0.000 0.468 230 R N 0.975 121.470 120.500 -0.007 0.000 2.073 230 R HA -0.117 4.223 4.340 -0.001 0.000 0.234 230 R C 2.745 178.951 176.300 -0.158 0.000 1.134 230 R CA 1.463 57.529 56.100 -0.057 0.000 0.952 230 R CB -0.148 30.123 30.300 -0.048 0.000 0.850 230 R HN 0.100 nan 8.270 nan 0.000 0.433 231 K N -0.777 119.478 120.400 -0.242 0.000 2.057 231 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 231 K C 1.293 177.445 176.600 -0.747 0.000 1.050 231 K CA 1.552 57.523 56.287 -0.528 0.000 0.935 231 K CB -0.157 31.924 32.500 -0.699 0.000 0.715 231 K HN 0.449 nan 8.250 nan 0.000 0.439 232 Y N -0.136 119.975 120.300 -0.315 0.000 2.527 232 Y HA 0.423 4.973 4.550 -0.001 0.000 0.247 232 Y C 0.488 175.955 175.900 -0.722 0.000 1.138 232 Y CA -0.598 57.155 58.100 -0.579 0.000 1.228 232 Y CB 0.386 38.297 38.460 -0.915 0.000 1.252 232 Y HN 0.159 nan 8.280 nan 0.000 0.531 233 N N 0.662 119.146 118.700 -0.360 0.000 2.725 233 N HA -0.201 4.539 4.740 -0.001 0.000 0.251 233 N C -1.114 174.320 175.510 -0.127 0.000 1.031 233 N CA 0.634 53.572 53.050 -0.186 0.000 0.720 233 N CB -1.678 36.741 38.487 -0.114 0.000 0.930 233 N HN 0.160 nan 8.380 nan 0.000 0.543 234 F N 0.800 120.839 119.950 0.149 0.000 2.529 234 F HA 0.021 4.548 4.527 -0.000 0.000 0.365 234 F C 1.956 177.838 175.800 0.137 0.000 1.102 234 F CA -0.255 57.827 58.000 0.136 0.000 1.271 234 F CB 0.551 39.640 39.000 0.149 0.000 1.120 234 F HN -0.136 nan 8.300 nan 0.000 0.579 235 K N 0.999 121.584 120.400 0.310 0.000 2.097 235 K HA -0.044 4.276 4.320 -0.001 0.000 0.206 235 K C 0.391 177.127 176.600 0.227 0.000 1.049 235 K CA 1.627 58.040 56.287 0.209 0.000 0.933 235 K CB -0.428 32.160 32.500 0.147 0.000 0.717 235 K HN 0.795 nan 8.250 nan 0.000 0.442 236 T N -0.336 114.374 114.554 0.260 0.000 2.952 236 T HA 0.542 4.892 4.350 -0.001 0.000 0.305 236 T C -1.513 173.324 174.700 0.229 0.000 1.064 236 T CA -0.653 61.587 62.100 0.233 0.000 1.008 236 T CB 2.003 70.974 68.868 0.171 0.000 1.078 236 T HN -0.011 nan 8.240 nan 0.000 0.459 237 V N 1.957 122.040 119.914 0.281 0.000 2.444 237 V HA 0.811 4.930 4.120 -0.001 0.000 0.294 237 V C 0.421 176.641 176.094 0.210 0.000 1.022 237 V CA -0.706 61.706 62.300 0.187 0.000 0.850 237 V CB 1.834 33.761 31.823 0.174 0.000 0.992 237 V HN 1.078 nan 8.190 nan 0.000 0.426 238 G N 5.005 113.925 108.800 0.201 0.000 2.487 238 G HA2 0.772 4.731 3.960 -0.001 0.000 0.314 238 G HA3 0.772 4.731 3.960 -0.001 0.000 0.314 238 G C -1.004 174.078 174.900 0.304 0.000 1.267 238 G CA -0.422 44.903 45.100 0.374 0.000 0.937 238 G HN 0.601 nan 8.290 nan 0.000 0.481 239 I N 2.252 122.872 120.570 0.083 0.000 2.466 239 I HA 0.292 4.461 4.170 -0.001 0.000 0.289 239 I C 0.441 176.276 176.117 -0.471 0.000 1.026 239 I CA -0.828 60.400 61.300 -0.120 0.000 1.078 239 I CB 2.517 40.514 38.000 -0.005 0.000 1.249 239 I HN 0.555 nan 8.210 nan 0.000 0.429 240 T N 4.723 118.911 114.554 -0.609 0.000 2.889 240 T HA 0.645 4.995 4.350 -0.001 0.000 0.291 240 T C -0.373 173.971 174.700 -0.592 0.000 0.995 240 T CA -0.573 61.026 62.100 -0.835 0.000 1.092 240 T CB 1.044 69.474 68.868 -0.730 0.000 0.954 240 T HN 0.410 nan 8.240 nan 0.000 0.506 241 L N 2.557 123.337 121.223 -0.738 0.000 2.457 241 L HA 0.461 4.801 4.340 -0.001 0.000 0.252 241 L C 0.441 177.107 176.870 -0.340 0.000 1.132 241 L CA -0.787 53.764 54.840 -0.481 0.000 0.938 241 L CB 0.770 42.528 42.059 -0.502 0.000 1.246 241 L HN 0.641 nan 8.230 nan 0.000 0.476 242 R N 2.119 122.559 120.500 -0.100 0.000 2.308 242 R HA 0.319 4.659 4.340 -0.001 0.000 0.305 242 R C -0.602 175.787 176.300 0.149 0.000 1.053 242 R CA -0.304 55.918 56.100 0.203 0.000 0.957 242 R CB 0.865 31.398 30.300 0.387 0.000 1.022 242 R HN 0.478 nan 8.270 nan 0.000 0.461 243 E N 2.565 122.879 120.200 0.189 0.000 2.101 243 E HA 0.145 4.495 4.350 -0.001 0.000 0.260 243 E C -0.941 175.771 176.600 0.187 0.000 0.897 243 E CA -0.443 56.055 56.400 0.162 0.000 0.744 243 E CB 1.669 31.459 29.700 0.150 0.000 1.140 243 E HN 0.527 nan 8.360 nan 0.000 0.419 244 S N 4.129 119.915 115.700 0.142 0.000 3.170 244 S HA 0.118 4.587 4.470 -0.001 0.000 0.257 244 S C 1.365 176.022 174.600 0.096 0.000 1.284 244 S CA -0.560 57.714 58.200 0.122 0.000 0.973 244 S CB -0.026 63.242 63.200 0.113 0.000 1.330 244 S HN 0.421 nan 8.310 nan 0.000 0.493 245 I N 1.643 122.275 120.570 0.103 0.000 2.194 245 I HA -0.118 4.051 4.170 -0.001 0.000 0.246 245 I C 1.550 177.692 176.117 0.041 0.000 1.093 245 I CA 1.054 62.400 61.300 0.077 0.000 1.355 245 I CB -2.006 36.047 38.000 0.088 0.000 1.046 245 I HN 0.773 nan 8.210 nan 0.000 0.413 246 S N -1.508 114.209 115.700 0.028 0.000 2.694 246 S HA 0.647 5.117 4.470 -0.001 0.000 0.273 246 S C 0.257 174.865 174.600 0.013 0.000 1.180 246 S CA -0.156 58.051 58.200 0.012 0.000 0.864 246 S CB 1.064 64.257 63.200 -0.011 0.000 1.198 246 S HN 0.132 nan 8.310 nan 0.000 0.499 247 A N 0.107 122.929 122.820 0.005 0.000 2.208 247 A HA 0.326 4.646 4.320 -0.001 0.000 0.209 247 A C 1.553 179.138 177.584 0.001 0.000 1.161 247 A CA 1.460 53.505 52.037 0.014 0.000 0.782 247 A CB -1.096 17.912 19.000 0.013 0.000 0.816 247 A HN 0.775 nan 8.150 nan 0.000 0.477 248 T N -1.359 113.175 114.554 -0.034 0.000 3.044 248 T HA 0.227 4.576 4.350 -0.001 0.000 0.237 248 T C 0.306 174.922 174.700 -0.140 0.000 1.001 248 T CA 0.653 62.720 62.100 -0.056 0.000 1.160 248 T CB 0.175 69.007 68.868 -0.061 0.000 0.889 248 T HN -0.002 nan 8.240 nan 0.000 0.442 249 V N 2.905 122.704 119.914 -0.192 0.000 2.448 249 V HA 0.482 4.601 4.120 -0.001 0.000 0.295 249 V C -0.810 175.186 176.094 -0.163 0.000 1.025 249 V CA -0.994 61.120 62.300 -0.309 0.000 0.859 249 V CB 1.425 32.997 31.823 -0.418 0.000 0.988 249 V HN 0.382 nan 8.190 nan 0.000 0.431 250 N N 2.492 121.094 118.700 -0.164 0.000 2.265 250 N HA 0.606 5.346 4.740 -0.001 0.000 0.300 250 N C -1.703 173.728 175.510 -0.132 0.000 1.148 250 N CA -0.795 52.231 53.050 -0.039 0.000 0.772 250 N CB 2.338 40.871 38.487 0.077 0.000 1.434 250 N HN 0.501 nan 8.380 nan 0.000 0.481 251 Y N 0.603 120.950 120.300 0.079 0.000 2.310 251 Y HA 0.326 4.875 4.550 -0.000 0.000 0.326 251 Y C -0.409 175.616 175.900 0.208 0.000 1.151 251 Y CA -0.198 57.968 58.100 0.110 0.000 1.195 251 Y CB 1.168 39.661 38.460 0.054 0.000 1.210 251 Y HN 0.369 nan 8.280 nan 0.000 0.483 252 W N 3.901 125.285 121.300 0.141 0.000 3.042 252 W HA 0.552 5.212 4.660 -0.000 0.000 0.337 252 W C -1.513 175.087 176.519 0.134 0.000 1.086 252 W CA -0.684 56.708 57.345 0.079 0.000 1.236 252 W CB 2.092 31.531 29.460 -0.035 0.000 1.381 252 W HN 0.625 nan 8.180 nan 0.000 0.472 253 S N 3.669 119.074 115.700 -0.492 0.000 2.625 253 S HA 0.791 5.261 4.470 -0.001 0.000 0.271 253 S C -0.968 173.226 174.600 -0.677 0.000 1.161 253 S CA -0.514 57.450 58.200 -0.393 0.000 0.820 253 S CB 1.964 65.078 63.200 -0.144 0.000 1.137 253 S HN 1.025 nan 8.310 nan 0.000 0.470 257 F N 3.920 123.934 119.950 0.107 0.000 2.426 257 F HA 0.848 5.375 4.527 -0.001 0.000 0.348 257 F C -0.079 175.817 175.800 0.160 0.000 1.124 257 F CA 0.224 58.297 58.000 0.120 0.000 1.008 257 F CB 1.324 40.364 39.000 0.066 0.000 1.139 257 F HN 0.650 nan 8.300 nan 0.000 0.452 258 E N 3.867 123.935 120.200 -0.220 0.000 2.375 258 E HA 0.227 4.577 4.350 -0.001 0.000 0.280 258 E C -0.896 175.606 176.600 -0.164 0.000 0.972 258 E CA -0.726 55.628 56.400 -0.077 0.000 0.782 258 E CB 1.179 30.883 29.700 0.007 0.000 1.229 258 E HN 0.684 nan 8.360 nan 0.000 0.439 259 N N 1.656 120.303 118.700 -0.089 0.000 2.721 259 N HA -0.235 4.505 4.740 -0.001 0.000 0.249 259 N C 0.449 175.860 175.510 -0.164 0.000 1.072 259 N CA 1.356 54.362 53.050 -0.073 0.000 0.710 259 N CB -1.262 37.210 38.487 -0.025 0.000 0.993 259 N HN 0.970 nan 8.380 nan 0.000 0.547 260 G N -0.995 107.624 108.800 -0.302 0.000 2.203 260 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.263 260 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.263 260 G C -0.217 174.366 174.900 -0.529 0.000 1.012 260 G CA 0.768 45.672 45.100 -0.327 0.000 0.749 260 G HN 0.501 nan 8.290 nan 0.000 0.512 261 Q N -0.509 118.762 119.800 -0.883 0.000 2.359 261 Q HA 0.470 4.810 4.340 -0.001 0.000 0.274 261 Q C -2.728 172.838 176.000 -0.724 0.000 1.074 261 Q CA -1.758 53.704 55.803 -0.569 0.000 0.810 261 Q CB 3.247 31.778 28.738 -0.345 0.000 1.342 261 Q HN 0.277 nan 8.270 nan 0.000 0.427 262 P HA 0.355 nan 4.420 nan 0.000 0.281 262 P C -1.111 175.767 177.300 -0.703 0.000 1.249 262 P CA -0.346 62.602 63.100 -0.252 0.000 0.810 262 P CB 0.865 32.563 31.700 -0.003 0.000 1.008 263 H N 0.359 119.237 119.070 -0.321 0.000 3.108 263 H HA 0.441 4.997 4.556 -0.001 0.000 0.329 263 H C -0.942 174.217 175.328 -0.282 0.000 0.978 263 H CA -0.136 55.812 56.048 -0.166 0.000 1.413 263 H CB 0.373 30.101 29.762 -0.057 0.000 1.670 263 H HN 0.196 nan 8.280 nan 0.000 0.512 264 F N 1.584 121.600 119.950 0.110 0.000 2.420 264 F HA 0.375 4.901 4.527 -0.001 0.000 0.342 264 F C 0.965 176.793 175.800 0.048 0.000 1.113 264 F CA -0.760 57.267 58.000 0.046 0.000 1.059 264 F CB 1.494 40.490 39.000 -0.006 0.000 1.128 264 F HN 0.482 nan 8.300 nan 0.000 0.475 265 S N 2.823 118.635 115.700 0.188 0.000 2.624 265 S HA 0.159 4.629 4.470 -0.001 0.000 0.263 265 S C 0.166 174.805 174.600 0.065 0.000 1.287 265 S CA -1.029 57.253 58.200 0.136 0.000 0.990 265 S CB 0.698 63.985 63.200 0.145 0.000 0.950 265 S HN 0.746 nan 8.310 nan 0.000 0.561 266 N N 0.433 119.134 118.700 0.002 0.000 2.329 266 N HA -0.057 4.683 4.740 -0.001 0.000 0.237 266 N C -0.337 175.009 175.510 -0.273 0.000 1.258 266 N CA 0.263 53.209 53.050 -0.174 0.000 0.866 266 N CB 0.210 38.515 38.487 -0.303 0.000 1.102 266 N HN 0.630 nan 8.380 nan 0.000 0.440 267 R N 2.396 122.732 120.500 -0.273 0.000 2.295 267 R HA 0.223 4.563 4.340 -0.001 0.000 0.324 267 R C -1.252 174.951 176.300 -0.162 0.000 0.968 267 R CA -0.475 55.552 56.100 -0.120 0.000 0.837 267 R CB 0.519 30.807 30.300 -0.020 0.000 1.133 267 R HN 0.487 nan 8.270 nan 0.000 0.450 268 Y N 1.662 122.068 120.300 0.177 0.000 2.342 268 Y HA 0.203 4.753 4.550 -0.001 0.000 0.334 268 Y C 0.187 176.114 175.900 0.045 0.000 1.067 268 Y CA -0.633 57.541 58.100 0.124 0.000 1.128 268 Y CB 1.572 40.105 38.460 0.122 0.000 1.200 268 Y HN 0.512 nan 8.280 nan 0.000 0.464 269 E N 4.336 124.568 120.200 0.052 0.000 2.115 269 E HA 0.468 4.818 4.350 -0.001 0.000 0.282 269 E C -1.353 175.157 176.600 -0.151 0.000 0.987 269 E CA -0.280 55.916 56.400 -0.340 0.000 0.797 269 E CB 0.495 29.933 29.700 -0.436 0.000 1.086 269 E HN 0.593 nan 8.360 nan 0.000 0.397 270 I N 4.185 124.626 120.570 -0.215 0.000 2.406 270 I HA 0.221 4.391 4.170 -0.001 0.000 0.290 270 I C -0.671 175.354 176.117 -0.153 0.000 0.999 270 I CA -0.991 60.222 61.300 -0.145 0.000 1.124 270 I CB 1.386 39.216 38.000 -0.284 0.000 1.289 270 I HN 0.567 nan 8.210 nan 0.000 0.441 271 H N 6.113 125.129 119.070 -0.090 0.000 2.705 271 H HA 0.431 4.987 4.556 -0.001 0.000 0.291 271 H C -0.233 175.080 175.328 -0.025 0.000 1.085 271 H CA -0.089 55.930 56.048 -0.049 0.000 1.357 271 H CB 0.634 30.376 29.762 -0.032 0.000 1.419 271 H HN 0.405 nan 8.280 nan 0.000 0.462 272 I N 3.858 124.465 120.570 0.062 0.000 2.474 272 I HA -0.031 4.138 4.170 -0.001 0.000 0.287 272 I C 0.764 176.932 176.117 0.085 0.000 1.048 272 I CA -0.115 61.229 61.300 0.073 0.000 1.383 272 I CB 1.381 39.428 38.000 0.078 0.000 1.412 272 I HN 0.484 nan 8.210 nan 0.000 0.531 273 V N 3.342 123.294 119.914 0.063 0.000 2.492 273 V HA 0.071 4.191 4.120 -0.001 0.000 0.241 273 V C 0.120 176.224 176.094 0.018 0.000 1.041 273 V CA 1.230 63.554 62.300 0.041 0.000 1.057 273 V CB -0.132 31.702 31.823 0.018 0.000 0.711 273 V HN 0.820 nan 8.190 nan 0.000 0.468 274 D N -0.979 119.418 120.400 -0.005 0.000 2.333 274 D HA 0.145 4.785 4.640 -0.001 0.000 0.225 274 D C 0.780 177.011 176.300 -0.116 0.000 1.345 274 D CA -0.367 53.608 54.000 -0.041 0.000 0.971 274 D CB 1.048 41.819 40.800 -0.049 0.000 1.451 274 D HN 0.239 nan 8.370 nan 0.000 0.561 275 R N 1.902 122.315 120.500 -0.146 0.000 2.299 275 R HA 0.140 4.480 4.340 -0.001 0.000 0.197 275 R C 0.056 176.179 176.300 -0.295 0.000 0.971 275 R CA 0.024 55.910 56.100 -0.357 0.000 1.030 275 R CB 0.009 30.171 30.300 -0.230 0.000 0.932 275 R HN 0.116 nan 8.270 nan 0.000 0.477 276 V N 2.094 121.926 119.914 -0.137 0.000 2.694 276 V HA 0.138 4.258 4.120 -0.001 0.000 0.306 276 V C 1.464 177.506 176.094 -0.087 0.000 1.054 276 V CA 1.521 63.780 62.300 -0.069 0.000 1.161 276 V CB 0.877 32.706 31.823 0.011 0.000 0.916 276 V HN 0.748 nan 8.190 nan 0.000 0.490 277 G N 3.547 112.316 108.800 -0.052 0.000 2.179 277 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 277 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 277 G C 0.992 175.846 174.900 -0.077 0.000 0.977 277 G CA 0.634 45.718 45.100 -0.027 0.000 0.641 277 G HN 1.344 nan 8.290 nan 0.000 0.533 278 A N 0.384 123.077 122.820 -0.211 0.000 1.877 278 A HA 0.287 4.606 4.320 -0.001 0.000 0.216 278 A C 2.864 180.447 177.584 -0.001 0.000 1.186 278 A CA 2.388 54.248 52.037 -0.295 0.000 0.620 278 A CB -1.137 17.351 19.000 -0.853 0.000 0.822 278 A HN 1.640 nan 8.150 nan 0.000 0.443 279 G N -0.174 108.683 108.800 0.095 0.000 2.442 279 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.219 279 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.219 279 G C 1.125 176.147 174.900 0.204 0.000 1.141 279 G CA 1.254 46.507 45.100 0.255 0.000 0.763 279 G HN 0.522 nan 8.290 nan 0.000 0.554 280 D N 0.724 121.172 120.400 0.080 0.000 2.149 280 D HA -0.107 4.532 4.640 -0.001 0.000 0.201 280 D C 2.934 179.167 176.300 -0.112 0.000 0.972 280 D CA 1.506 55.508 54.000 0.004 0.000 0.835 280 D CB -0.294 40.512 40.800 0.009 0.000 0.966 280 D HN 0.501 nan 8.370 nan 0.000 0.476 281 S N 0.369 116.013 115.700 -0.095 0.000 2.406 281 S HA -0.150 4.320 4.470 -0.001 0.000 0.228 281 S C 2.001 176.365 174.600 -0.394 0.000 1.020 281 S CA 0.168 58.189 58.200 -0.299 0.000 0.965 281 S CB -0.703 62.469 63.200 -0.048 0.000 0.798 281 S HN 0.222 nan 8.310 nan 0.000 0.488 282 F N 3.337 123.190 119.950 -0.162 0.000 2.069 282 F HA 0.004 4.531 4.527 -0.001 0.000 0.298 282 F C 2.507 178.198 175.800 -0.181 0.000 1.113 282 F CA 1.151 59.107 58.000 -0.073 0.000 1.214 282 F CB -1.105 37.974 39.000 0.132 0.000 0.978 282 F HN 0.288 nan 8.300 nan 0.000 0.474 283 A N 0.431 123.016 122.820 -0.392 0.000 1.908 283 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 283 A C 2.506 179.729 177.584 -0.602 0.000 1.181 283 A CA 1.828 53.551 52.037 -0.524 0.000 0.627 283 A CB -1.859 16.944 19.000 -0.328 0.000 0.818 283 A HN 0.569 nan 8.150 nan 0.000 0.445 284 G N -0.624 107.788 108.800 -0.646 0.000 2.421 284 G HA2 0.016 3.976 3.960 -0.001 0.000 0.216 284 G HA3 0.016 3.976 3.960 -0.001 0.000 0.216 284 G C 1.767 176.302 174.900 -0.608 0.000 1.171 284 G CA 1.432 46.147 45.100 -0.642 0.000 0.775 284 G HN 0.827 nan 8.290 nan 0.000 0.543 285 A N 0.193 122.464 122.820 -0.916 0.000 1.933 285 A HA 0.061 4.381 4.320 -0.001 0.000 0.218 285 A C 2.343 179.883 177.584 -0.073 0.000 1.175 285 A CA 1.665 53.559 52.037 -0.237 0.000 0.628 285 A CB -0.370 18.497 19.000 -0.221 0.000 0.814 285 A HN 0.411 nan 8.150 nan 0.000 0.444 286 L N -0.323 120.676 121.223 -0.374 0.000 2.109 286 L HA 0.005 4.345 4.340 -0.001 0.000 0.207 286 L C 2.182 178.843 176.870 -0.349 0.000 1.086 286 L CA 1.434 56.067 54.840 -0.346 0.000 0.760 286 L CB -0.382 41.341 42.059 -0.560 0.000 0.910 286 L HN 0.419 nan 8.230 nan 0.000 0.437 287 I N -1.703 118.571 120.570 -0.494 0.000 2.179 287 I HA -0.343 3.827 4.170 -0.001 0.000 0.242 287 I C 2.360 178.067 176.117 -0.683 0.000 1.088 287 I CA 1.678 62.453 61.300 -0.875 0.000 1.357 287 I CB -0.465 36.900 38.000 -1.059 0.000 1.051 287 I HN 0.322 nan 8.210 nan 0.000 0.409 288 Y N 1.691 121.710 120.300 -0.468 0.000 2.145 288 Y HA -0.206 4.343 4.550 -0.000 0.000 0.286 288 Y C 2.425 177.980 175.900 -0.575 0.000 1.145 288 Y CA 1.723 59.603 58.100 -0.365 0.000 1.148 288 Y CB -0.882 37.536 38.460 -0.070 0.000 0.981 288 Y HN 0.098 nan 8.280 nan 0.000 0.507 289 G N -1.089 107.377 108.800 -0.556 0.000 2.450 289 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.220 289 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.220 289 G C 1.742 176.226 174.900 -0.694 0.000 1.130 289 G CA 1.143 45.648 45.100 -0.993 0.000 0.760 289 G HN 0.473 nan 8.290 nan 0.000 0.557 290 S N 0.124 115.570 115.700 -0.424 0.000 2.371 290 S HA 0.142 4.612 4.470 -0.001 0.000 0.224 290 S C 1.344 175.825 174.600 -0.199 0.000 1.029 290 S CA 0.003 58.086 58.200 -0.196 0.000 0.978 290 S CB -0.122 63.089 63.200 0.018 0.000 0.833 290 S HN 0.266 nan 8.310 nan 0.000 0.466 294 F N 2.943 122.818 119.950 -0.124 0.000 2.563 294 F HA 0.279 4.806 4.527 -0.001 0.000 0.363 294 F C 1.202 176.952 175.800 -0.082 0.000 1.123 294 F CA -1.110 56.827 58.000 -0.106 0.000 1.307 294 F CB 0.521 39.444 39.000 -0.129 0.000 1.115 294 F HN 0.396 nan 8.300 nan 0.000 0.592 295 D N 0.277 120.732 120.400 0.090 0.000 2.378 295 D HA 0.017 4.657 4.640 -0.001 0.000 0.238 295 D C 0.892 177.162 176.300 -0.051 0.000 1.180 295 D CA -0.137 53.862 54.000 -0.001 0.000 0.895 295 D CB 0.500 41.285 40.800 -0.025 0.000 1.192 295 D HN 0.329 nan 8.370 nan 0.000 0.438 296 S N 0.269 115.851 115.700 -0.197 0.000 2.370 296 S HA -0.242 4.228 4.470 -0.001 0.000 0.226 296 S C 1.577 175.978 174.600 -0.333 0.000 1.033 296 S CA 1.479 59.440 58.200 -0.397 0.000 1.011 296 S CB -0.375 62.228 63.200 -0.994 0.000 0.852 296 S HN 0.667 nan 8.310 nan 0.000 0.457 297 Q N 1.725 121.374 119.800 -0.251 0.000 2.119 297 Q HA 0.010 4.350 4.340 -0.001 0.000 0.201 297 Q C 1.971 177.995 176.000 0.041 0.000 0.972 297 Q CA 1.572 57.362 55.803 -0.021 0.000 0.847 297 Q CB -0.261 28.520 28.738 0.072 0.000 0.903 297 Q HN 0.518 nan 8.270 nan 0.000 0.433 298 K N -0.079 120.327 120.400 0.010 0.000 2.097 298 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 298 K C 2.001 178.695 176.600 0.157 0.000 1.049 298 K CA 1.281 57.573 56.287 0.008 0.000 0.933 298 K CB -0.062 32.334 32.500 -0.174 0.000 0.717 298 K HN 0.073 nan 8.250 nan 0.000 0.442 299 K N -0.017 120.500 120.400 0.195 0.000 2.057 299 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 299 K C 2.011 178.777 176.600 0.276 0.000 1.049 299 K CA 1.257 57.717 56.287 0.288 0.000 0.931 299 K CB -0.149 32.438 32.500 0.145 0.000 0.714 299 K HN 0.250 nan 8.250 nan 0.000 0.440 300 A N 1.377 124.318 122.820 0.202 0.000 1.902 300 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 300 A C 1.884 179.627 177.584 0.266 0.000 1.181 300 A CA 1.461 53.636 52.037 0.230 0.000 0.623 300 A CB -0.353 18.752 19.000 0.174 0.000 0.818 300 A HN 0.271 nan 8.150 nan 0.000 0.443 301 E N -0.914 119.434 120.200 0.246 0.000 2.072 301 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 301 E C 1.787 178.575 176.600 0.313 0.000 0.985 301 E CA 1.044 57.599 56.400 0.258 0.000 0.801 301 E CB -0.564 29.255 29.700 0.199 0.000 0.750 301 E HN 0.679 nan 8.360 nan 0.000 0.452 302 F N 1.647 121.719 119.950 0.204 0.000 2.102 302 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 302 F C 2.278 178.226 175.800 0.245 0.000 1.105 302 F CA 1.682 59.826 58.000 0.239 0.000 1.239 302 F CB -0.194 39.019 39.000 0.355 0.000 0.991 302 F HN -0.007 nan 8.300 nan 0.000 0.474 303 A N 0.112 123.161 122.820 0.382 0.000 1.930 303 A HA 0.016 4.336 4.320 -0.001 0.000 0.217 303 A C 2.350 180.150 177.584 0.361 0.000 1.175 303 A CA 1.435 53.639 52.037 0.279 0.000 0.627 303 A CB -1.450 17.700 19.000 0.250 0.000 0.815 303 A HN 0.487 nan 8.150 nan 0.000 0.443 304 A N 0.028 123.072 122.820 0.373 0.000 1.877 304 A HA 0.165 4.485 4.320 -0.001 0.000 0.216 304 A C 2.507 180.282 177.584 0.318 0.000 1.186 304 A CA 2.066 54.356 52.037 0.421 0.000 0.620 304 A CB -1.015 18.227 19.000 0.404 0.000 0.822 304 A HN 0.998 nan 8.150 nan 0.000 0.443 305 A N -0.169 122.746 122.820 0.157 0.000 1.873 305 A HA 0.183 4.503 4.320 -0.001 0.000 0.215 305 A C 2.525 180.026 177.584 -0.138 0.000 1.186 305 A CA 2.104 54.086 52.037 -0.092 0.000 0.616 305 A CB -1.071 17.916 19.000 -0.023 0.000 0.823 305 A HN 1.043 nan 8.150 nan 0.000 0.442 306 A N 0.417 123.160 122.820 -0.129 0.000 1.877 306 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 306 A C 2.532 180.130 177.584 0.024 0.000 1.186 306 A CA 2.592 54.582 52.037 -0.079 0.000 0.620 306 A CB -1.050 17.892 19.000 -0.096 0.000 0.822 306 A HN 0.962 nan 8.150 nan 0.000 0.443 307 S N -0.963 114.808 115.700 0.118 0.000 2.406 307 S HA -0.198 4.271 4.470 -0.001 0.000 0.228 307 S C 2.049 176.627 174.600 -0.037 0.000 1.020 307 S CA 1.084 59.370 58.200 0.144 0.000 0.965 307 S CB -1.524 61.977 63.200 0.501 0.000 0.798 307 S HN 0.788 nan 8.310 nan 0.000 0.488 308 C N 2.057 121.307 119.300 -0.084 0.000 2.413 308 C HA 0.005 4.464 4.460 -0.001 0.000 0.276 308 C C 2.580 177.457 174.990 -0.188 0.000 1.236 308 C CA 0.960 59.779 59.018 -0.333 0.000 1.735 308 C CB -1.749 25.675 27.740 -0.527 0.000 2.031 308 C HN 0.671 nan 8.230 nan 0.000 0.474 309 L N 0.935 122.069 121.223 -0.149 0.000 2.079 309 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 309 L C 2.722 179.572 176.870 -0.033 0.000 1.081 309 L CA 1.996 56.782 54.840 -0.090 0.000 0.752 309 L CB -0.725 41.284 42.059 -0.082 0.000 0.896 309 L HN 0.329 nan 8.230 nan 0.000 0.433 310 K N 0.112 120.501 120.400 -0.019 0.000 2.113 310 K HA -0.234 4.086 4.320 -0.001 0.000 0.208 310 K C 1.886 178.440 176.600 -0.076 0.000 1.047 310 K CA 1.699 57.964 56.287 -0.036 0.000 0.928 310 K CB -0.370 32.090 32.500 -0.066 0.000 0.716 310 K HN 0.341 nan 8.250 nan 0.000 0.446 311 H N -0.989 117.959 119.070 -0.204 0.000 2.489 311 H HA -0.071 4.484 4.556 -0.001 0.000 0.295 311 H C 1.534 176.797 175.328 -0.108 0.000 1.082 311 H CA 1.850 57.784 56.048 -0.190 0.000 1.295 311 H CB -0.260 29.345 29.762 -0.262 0.000 1.380 311 H HN 0.516 nan 8.280 nan 0.000 0.548 312 T N -2.299 112.271 114.554 0.027 0.000 3.107 312 T HA 0.169 4.519 4.350 -0.001 0.000 0.249 312 T C 0.543 175.244 174.700 0.002 0.000 1.096 312 T CA -0.033 62.072 62.100 0.009 0.000 1.012 312 T CB -0.064 68.798 68.868 -0.009 0.000 0.977 312 T HN 0.080 nan 8.240 nan 0.000 0.527 313 I N 2.655 123.224 120.570 -0.001 0.000 2.382 313 I HA 0.408 4.578 4.170 -0.001 0.000 0.286 313 I C -2.606 173.512 176.117 0.002 0.000 1.002 313 I CA -3.077 58.229 61.300 0.010 0.000 1.135 313 I CB 2.101 40.120 38.000 0.031 0.000 1.288 313 I HN -0.108 nan 8.210 nan 0.000 0.448 314 P HA 0.187 nan 4.420 nan 0.000 0.266 314 P C 0.393 177.683 177.300 -0.017 0.000 1.195 314 P CA 0.619 63.707 63.100 -0.020 0.000 0.768 314 P CB 0.563 32.249 31.700 -0.023 0.000 0.838 315 G N 3.143 111.910 108.800 -0.056 0.000 2.627 315 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.214 315 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.214 315 G C -0.074 174.787 174.900 -0.065 0.000 1.331 315 G CA 0.004 45.050 45.100 -0.090 0.000 0.891 315 G HN 0.377 nan 8.290 nan 0.000 0.539 316 D N -0.656 119.684 120.400 -0.101 0.000 2.388 316 D HA 0.282 4.922 4.640 -0.001 0.000 0.208 316 D C 0.703 177.119 176.300 0.193 0.000 1.035 316 D CA 0.626 54.625 54.000 -0.002 0.000 0.875 316 D CB 0.139 40.914 40.800 -0.042 0.000 0.984 316 D HN 0.159 nan 8.370 nan 0.000 0.508 317 F N 1.384 121.263 119.950 -0.118 0.000 2.399 317 F HA 0.285 4.812 4.527 -0.001 0.000 0.334 317 F C 0.786 176.578 175.800 -0.012 0.000 1.097 317 F CA -2.538 55.360 58.000 -0.170 0.000 1.076 317 F CB 0.776 39.401 39.000 -0.625 0.000 1.162 317 F HN -0.322 nan 8.300 nan 0.000 0.495 318 V N 1.327 121.367 119.914 0.209 0.000 2.843 318 V HA 0.444 4.564 4.120 -0.001 0.000 0.305 318 V C -0.324 175.912 176.094 0.237 0.000 1.065 318 V CA -0.580 61.822 62.300 0.171 0.000 1.116 318 V CB 0.885 32.786 31.823 0.129 0.000 0.968 318 V HN 0.404 nan 8.190 nan 0.000 0.487 319 V N 6.247 126.253 119.914 0.153 0.000 2.305 319 V HA 0.594 4.713 4.120 -0.001 0.000 0.275 319 V C -0.137 175.943 176.094 -0.023 0.000 1.020 319 V CA -0.122 62.223 62.300 0.074 0.000 0.811 319 V CB 0.443 32.303 31.823 0.061 0.000 1.031 319 V HN 0.833 nan 8.190 nan 0.000 0.439 320 L N 3.448 124.615 121.223 -0.094 0.000 2.506 320 L HA 0.665 5.005 4.340 -0.001 0.000 0.257 320 L C -0.166 176.597 176.870 -0.179 0.000 0.964 320 L CA -0.404 54.359 54.840 -0.129 0.000 0.836 320 L CB 2.972 44.942 42.059 -0.148 0.000 1.384 320 L HN 0.647 nan 8.230 nan 0.000 0.410 321 S N 0.319 115.936 115.700 -0.137 0.000 2.638 321 S HA 0.578 5.048 4.470 -0.001 0.000 0.298 321 S C 0.929 175.470 174.600 -0.099 0.000 1.111 321 S CA -0.813 57.312 58.200 -0.126 0.000 1.027 321 S CB 1.649 64.800 63.200 -0.081 0.000 1.064 321 S HN 0.540 nan 8.310 nan 0.000 0.525 322 I N 1.449 121.978 120.570 -0.068 0.000 2.208 322 I HA -0.127 4.042 4.170 -0.001 0.000 0.245 322 I C 3.239 179.414 176.117 0.097 0.000 1.097 322 I CA 2.147 63.482 61.300 0.058 0.000 1.363 322 I CB -1.101 36.952 38.000 0.087 0.000 1.051 322 I HN 0.946 nan 8.210 nan 0.000 0.413 323 E N 1.100 121.328 120.200 0.047 0.000 2.058 323 E HA -0.301 4.049 4.350 -0.001 0.000 0.194 323 E C 1.959 178.577 176.600 0.030 0.000 0.997 323 E CA 1.829 58.257 56.400 0.046 0.000 0.801 323 E CB -0.956 28.758 29.700 0.023 0.000 0.746 323 E HN 0.680 nan 8.360 nan 0.000 0.450 324 E N -0.252 119.946 120.200 -0.003 0.000 2.058 324 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 324 E C 2.286 178.869 176.600 -0.028 0.000 0.997 324 E CA 1.358 57.746 56.400 -0.021 0.000 0.801 324 E CB -0.311 29.363 29.700 -0.043 0.000 0.746 324 E HN 0.650 nan 8.360 nan 0.000 0.450 325 I N 0.996 121.536 120.570 -0.050 0.000 2.226 325 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 325 I C 2.194 178.297 176.117 -0.023 0.000 1.100 325 I CA 1.242 62.468 61.300 -0.122 0.000 1.374 325 I CB -0.288 37.509 38.000 -0.339 0.000 1.057 325 I HN 0.101 nan 8.210 nan 0.000 0.413 326 E N 0.558 120.818 120.200 0.100 0.000 2.204 326 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 326 E C 2.114 178.770 176.600 0.093 0.000 0.989 326 E CA 0.583 57.076 56.400 0.155 0.000 0.824 326 E CB 0.053 29.864 29.700 0.185 0.000 0.756 326 E HN 0.231 nan 8.360 nan 0.000 0.477 327 K N 0.943 121.378 120.400 0.059 0.000 2.026 327 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 327 K C 2.162 178.796 176.600 0.056 0.000 1.048 327 K CA 0.692 57.008 56.287 0.048 0.000 0.929 327 K CB -0.362 32.155 32.500 0.029 0.000 0.713 327 K HN 0.115 nan 8.250 nan 0.000 0.439 328 L N 1.046 122.297 121.223 0.046 0.000 2.017 328 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 328 L C 2.226 179.181 176.870 0.142 0.000 1.073 328 L CA 2.210 57.092 54.840 0.071 0.000 0.745 328 L CB -1.015 41.040 42.059 -0.007 0.000 0.894 328 L HN 0.162 nan 8.230 nan 0.000 0.432 329 A N -0.916 121.983 122.820 0.131 0.000 1.940 329 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 329 A C 2.424 180.094 177.584 0.144 0.000 1.176 329 A CA 2.011 54.157 52.037 0.180 0.000 0.631 329 A CB -1.170 17.939 19.000 0.181 0.000 0.814 329 A HN 0.678 nan 8.150 nan 0.000 0.446 330 S N -0.566 115.199 115.700 0.108 0.000 2.507 330 S HA 0.240 4.710 4.470 -0.001 0.000 0.235 330 S C 1.113 175.758 174.600 0.076 0.000 0.988 330 S CA 0.581 58.829 58.200 0.080 0.000 0.944 330 S CB -0.753 62.484 63.200 0.062 0.000 0.762 330 S HN 0.740 nan 8.310 nan 0.000 0.526 331 G N 0.000 108.857 108.800 0.095 0.000 5.446 331 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 331 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 331 G CA 0.000 45.149 45.100 0.082 0.000 0.502 331 G HN 0.000 nan 8.290 nan 0.000 0.925