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 2o55_1_A DATA FIRST_RESID 4 DATA SEQUENCE SKVIIPKIVG HRGVGKEGLA PENTLRSFVL CXERNIPYIE TDLRVCKTGE DATA SEQUENCE IVLFHGTPEG TIPFYKDGTS RIGDLSLEEL KRLDVGGGHT IPSLEELFVA DATA SEQUENCE IEEQKFNLKL NLELKGEEWK RKESGDHQRL LLLVEKYHXQ ERVDYCSFHH DATA SEQUENCE EALAHLKALC PDVKITYLFN YXGQPTPLDF VEQACYGDAN GVSXLFHYLT DATA SEQUENCE KEQVCTAHEK GLSVTVWXPW IFDDSEEDWK KCLELQVDLI CSNYPFGLXN DATA SEQUENCE FLSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.006 0.000 1.055 4 S CA 0.000 58.203 58.200 0.005 0.000 1.107 4 S CB 0.000 63.212 63.200 0.020 0.000 0.593 5 K N 2.104 122.503 120.400 -0.003 0.000 2.405 5 K HA 0.155 4.476 4.320 0.001 0.000 0.276 5 K C 0.234 176.836 176.600 0.003 0.000 1.099 5 K CA 0.010 56.297 56.287 -0.000 0.000 1.120 5 K CB 0.201 32.697 32.500 -0.006 0.000 0.877 5 K HN 0.558 nan 8.250 nan 0.000 0.472 6 V N 6.741 126.664 119.914 0.014 0.000 2.583 6 V HA -0.148 3.972 4.120 0.001 0.000 0.302 6 V C 0.697 176.806 176.094 0.025 0.000 1.033 6 V CA 0.689 63.004 62.300 0.025 0.000 1.194 6 V CB -0.394 31.446 31.823 0.029 0.000 0.879 6 V HN 0.565 nan 8.190 nan 0.000 0.482 7 I N 6.702 127.292 120.570 0.034 0.000 2.322 7 I HA 0.268 4.439 4.170 0.001 0.000 0.292 7 I C 0.147 176.299 176.117 0.059 0.000 1.060 7 I CA -0.107 61.215 61.300 0.037 0.000 1.309 7 I CB 0.603 38.626 38.000 0.038 0.000 1.415 7 I HN 0.464 nan 8.210 nan 0.000 0.492 8 I N 9.079 129.679 120.570 0.050 0.000 2.337 8 I HA 0.217 4.388 4.170 0.001 0.000 0.291 8 I C -1.978 174.180 176.117 0.068 0.000 1.046 8 I CA -1.572 59.762 61.300 0.058 0.000 1.324 8 I CB 0.154 38.177 38.000 0.038 0.000 1.409 8 I HN 0.345 nan 8.210 nan 0.000 0.494 9 P HA 0.295 nan 4.420 nan 0.000 0.277 9 P C -0.975 176.368 177.300 0.073 0.000 1.240 9 P CA -0.705 62.443 63.100 0.081 0.000 0.798 9 P CB 0.660 32.414 31.700 0.090 0.000 0.979 10 K N 1.278 121.728 120.400 0.084 0.000 2.098 10 K HA 0.424 4.745 4.320 0.001 0.000 0.258 10 K C -0.023 176.637 176.600 0.100 0.000 0.973 10 K CA -0.776 55.584 56.287 0.121 0.000 0.898 10 K CB 0.680 33.312 32.500 0.220 0.000 1.057 10 K HN 0.326 nan 8.250 nan 0.000 0.447 11 I N 2.501 123.142 120.570 0.119 0.000 2.441 11 I HA 0.109 4.280 4.170 0.001 0.000 0.287 11 I C 0.034 176.238 176.117 0.145 0.000 1.049 11 I CA -0.493 60.852 61.300 0.075 0.000 1.381 11 I CB 0.668 38.701 38.000 0.054 0.000 1.409 11 I HN 0.218 nan 8.210 nan 0.000 0.523 12 V N 5.249 125.200 119.914 0.062 0.000 2.347 12 V HA 0.444 4.565 4.120 0.001 0.000 0.280 12 V C 0.858 176.981 176.094 0.047 0.000 1.021 12 V CA -0.761 61.589 62.300 0.083 0.000 0.847 12 V CB 1.404 33.216 31.823 -0.017 0.000 0.990 12 V HN 0.949 nan 8.190 nan 0.000 0.444 13 G N 2.595 111.456 108.800 0.102 0.000 2.389 13 G HA2 0.117 4.078 3.960 0.001 0.000 0.287 13 G HA3 0.117 4.078 3.960 0.001 0.000 0.287 13 G C -0.017 174.962 174.900 0.132 0.000 1.126 13 G CA -0.110 45.035 45.100 0.075 0.000 1.073 13 G HN 0.907 nan 8.290 nan 0.000 0.429 14 H N 2.620 121.665 119.070 -0.042 0.000 3.082 14 H HA 0.071 4.628 4.556 0.002 0.000 0.275 14 H C 0.922 176.319 175.328 0.115 0.000 1.032 14 H CA -0.503 55.531 56.048 -0.022 0.000 1.477 14 H CB 0.117 29.826 29.762 -0.089 0.000 1.520 14 H HN 0.724 nan 8.280 nan 0.000 0.521 15 R N 2.874 123.562 120.500 0.314 0.000 3.741 15 R HA -0.289 4.052 4.340 0.001 0.000 0.292 15 R C 0.868 177.243 176.300 0.125 0.000 1.176 15 R CA 0.463 56.672 56.100 0.182 0.000 0.794 15 R CB -1.828 28.378 30.300 -0.157 0.000 1.213 15 R HN 1.137 nan 8.270 nan 0.000 0.494 16 G N -0.910 108.044 108.800 0.257 0.000 2.709 16 G HA2 -0.343 3.617 3.960 0.001 0.000 0.228 16 G HA3 -0.343 3.617 3.960 0.001 0.000 0.228 16 G C 0.392 175.278 174.900 -0.024 0.000 1.215 16 G CA 0.332 45.497 45.100 0.109 0.000 1.003 16 G HN 0.701 nan 8.290 nan 0.000 0.584 17 V N 0.757 120.579 119.914 -0.152 0.000 3.592 17 V HA 0.471 4.591 4.120 0.001 0.000 0.272 17 V C 2.131 178.016 176.094 -0.347 0.000 1.228 17 V CA 1.338 63.433 62.300 -0.342 0.000 1.173 17 V CB -1.056 30.583 31.823 -0.306 0.000 0.873 17 V HN 2.767 nan 8.190 nan 0.000 0.476 18 G N 1.535 110.239 108.800 -0.159 0.000 2.596 18 G HA2 -0.390 3.571 3.960 0.001 0.000 0.295 18 G HA3 -0.390 3.571 3.960 0.001 0.000 0.295 18 G C 0.549 175.255 174.900 -0.325 0.000 1.240 18 G CA 0.711 45.711 45.100 -0.166 0.000 0.985 18 G HN 0.520 nan 8.290 nan 0.000 0.555 19 K N 1.531 121.425 120.400 -0.843 0.000 2.476 19 K HA 0.135 4.456 4.320 0.001 0.000 0.196 19 K C 0.655 176.912 176.600 -0.573 0.000 1.025 19 K CA 0.082 55.854 56.287 -0.858 0.000 1.138 19 K CB 0.088 31.856 32.500 -1.221 0.000 0.860 19 K HN 0.443 nan 8.250 nan 0.000 0.515 20 E N -0.269 119.657 120.200 -0.457 0.000 2.409 20 E HA -0.040 4.311 4.350 0.001 0.000 0.257 20 E C 1.308 177.876 176.600 -0.054 0.000 1.150 20 E CA 0.179 56.487 56.400 -0.155 0.000 0.942 20 E CB 0.644 30.237 29.700 -0.179 0.000 0.979 20 E HN 0.255 nan 8.360 nan 0.000 0.447 21 G N 1.308 110.130 108.800 0.036 0.000 2.440 21 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 21 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 21 G C 1.438 176.363 174.900 0.041 0.000 1.154 21 G CA 0.539 45.665 45.100 0.043 0.000 0.767 21 G HN 0.364 nan 8.290 nan 0.000 0.552 22 L N 0.333 121.591 121.223 0.060 0.000 2.450 22 L HA 0.331 4.671 4.340 0.001 0.000 0.224 22 L C 1.204 178.095 176.870 0.035 0.000 1.149 22 L CA 0.850 55.731 54.840 0.069 0.000 0.816 22 L CB -0.392 41.743 42.059 0.127 0.000 0.932 22 L HN 0.374 nan 8.230 nan 0.000 0.449 23 A N -1.585 121.235 122.820 0.000 0.000 2.597 23 A HA 0.617 4.938 4.320 0.001 0.000 0.292 23 A C -2.748 174.812 177.584 -0.040 0.000 1.057 23 A CA -0.996 51.015 52.037 -0.043 0.000 0.674 23 A CB 0.514 19.415 19.000 -0.165 0.000 1.278 23 A HN -0.200 nan 8.150 nan 0.000 0.416 24 P HA 0.286 nan 4.420 nan 0.000 0.271 24 P C -0.257 176.988 177.300 -0.091 0.000 1.218 24 P CA 0.042 63.136 63.100 -0.011 0.000 0.780 24 P CB 0.393 32.107 31.700 0.022 0.000 0.901 25 E N 1.794 121.952 120.200 -0.069 0.000 2.437 25 E HA -0.064 4.287 4.350 0.001 0.000 0.263 25 E C -0.101 176.372 176.600 -0.212 0.000 1.030 25 E CA -0.471 55.824 56.400 -0.176 0.000 0.934 25 E CB -0.457 29.027 29.700 -0.360 0.000 0.943 25 E HN 0.253 nan 8.360 nan 0.000 0.444 26 N N 0.467 118.998 118.700 -0.280 0.000 2.714 26 N HA -0.166 4.574 4.740 0.001 0.000 0.252 26 N C -1.314 174.081 175.510 -0.192 0.000 1.014 26 N CA 1.493 54.448 53.050 -0.159 0.000 0.735 26 N CB -1.207 37.319 38.487 0.065 0.000 0.924 26 N HN 0.624 nan 8.380 nan 0.000 0.540 27 T N -0.382 113.859 114.554 -0.522 0.000 2.886 27 T HA 0.490 4.841 4.350 0.001 0.000 0.292 27 T C 1.635 176.070 174.700 -0.443 0.000 1.012 27 T CA -0.688 61.229 62.100 -0.304 0.000 0.982 27 T CB 1.278 70.010 68.868 -0.227 0.000 1.018 27 T HN 0.084 nan 8.240 nan 0.000 0.451 28 L N 2.841 123.997 121.223 -0.112 0.000 2.043 28 L HA -0.165 4.176 4.340 0.001 0.000 0.212 28 L C 2.650 179.470 176.870 -0.082 0.000 1.075 28 L CA 1.222 56.084 54.840 0.038 0.000 0.752 28 L CB -0.287 41.823 42.059 0.086 0.000 0.891 28 L HN 0.548 nan 8.230 nan 0.000 0.432 29 R N -0.771 119.595 120.500 -0.224 0.000 2.120 29 R HA -0.102 4.239 4.340 0.001 0.000 0.234 29 R C 2.358 178.518 176.300 -0.234 0.000 1.123 29 R CA 1.400 57.340 56.100 -0.267 0.000 0.975 29 R CB -1.463 28.486 30.300 -0.585 0.000 0.866 29 R HN 0.299 nan 8.270 nan 0.000 0.446 30 S N 0.545 116.041 115.700 -0.341 0.000 2.345 30 S HA -0.071 4.400 4.470 0.001 0.000 0.220 30 S C 1.705 176.191 174.600 -0.189 0.000 1.031 30 S CA 0.847 58.852 58.200 -0.326 0.000 0.996 30 S CB -0.146 62.743 63.200 -0.518 0.000 0.882 30 S HN 0.213 nan 8.310 nan 0.000 0.445 31 F N 1.657 121.600 119.950 -0.012 0.000 2.146 31 F HA 0.011 4.540 4.527 0.003 0.000 0.298 31 F C 2.498 178.304 175.800 0.011 0.000 1.096 31 F CA 0.532 58.539 58.000 0.013 0.000 1.275 31 F CB -1.380 37.632 39.000 0.020 0.000 1.008 31 F HN 0.042 nan 8.300 nan 0.000 0.480 32 V N 0.536 120.547 119.914 0.161 0.000 2.287 32 V HA -0.309 3.812 4.120 0.001 0.000 0.248 32 V C 2.556 178.673 176.094 0.038 0.000 1.053 32 V CA 1.673 64.022 62.300 0.081 0.000 1.027 32 V CB -0.881 30.968 31.823 0.043 0.000 0.646 32 V HN 0.330 nan 8.190 nan 0.000 0.447 33 L N -0.854 120.390 121.223 0.034 0.000 2.129 33 L HA -0.188 4.153 4.340 0.001 0.000 0.212 33 L C 1.799 178.733 176.870 0.107 0.000 1.087 33 L CA 0.804 55.678 54.840 0.057 0.000 0.757 33 L CB -0.523 41.596 42.059 0.099 0.000 0.896 33 L HN 0.414 nan 8.230 nan 0.000 0.434 37 R N 1.983 122.338 120.500 -0.242 0.000 2.328 37 R HA 0.142 4.483 4.340 0.001 0.000 0.200 37 R C -0.147 176.028 176.300 -0.209 0.000 0.983 37 R CA 0.242 56.183 56.100 -0.265 0.000 1.062 37 R CB -0.389 29.664 30.300 -0.413 0.000 0.956 37 R HN 0.261 nan 8.270 nan 0.000 0.479 38 N N 1.245 119.734 118.700 -0.352 0.000 2.727 38 N HA -0.191 4.549 4.740 0.001 0.000 0.249 38 N C -0.156 175.311 175.510 -0.073 0.000 1.048 38 N CA 1.048 53.869 53.050 -0.380 0.000 0.714 38 N CB -1.570 36.882 38.487 -0.059 0.000 0.959 38 N HN 0.463 nan 8.380 nan 0.000 0.544 39 I N -2.244 118.279 120.570 -0.077 0.000 2.315 39 I HA 0.379 4.550 4.170 0.001 0.000 0.291 39 I C -1.170 175.111 176.117 0.273 0.000 1.006 39 I CA -1.832 59.555 61.300 0.145 0.000 1.265 39 I CB 1.600 39.705 38.000 0.175 0.000 1.387 39 I HN -0.236 nan 8.210 nan 0.000 0.475 40 P HA -0.042 nan 4.420 nan 0.000 0.223 40 P C -0.467 176.756 177.300 -0.127 0.000 1.151 40 P CA 1.297 64.474 63.100 0.129 0.000 0.787 40 P CB -0.052 31.641 31.700 -0.010 0.000 0.788 41 Y N -0.232 120.161 120.300 0.155 0.000 2.512 41 Y HA 0.474 5.025 4.550 0.001 0.000 0.348 41 Y C 0.479 176.440 175.900 0.101 0.000 0.990 41 Y CA -1.410 56.751 58.100 0.101 0.000 1.033 41 Y CB 1.695 40.191 38.460 0.061 0.000 1.259 41 Y HN -0.261 nan 8.280 nan 0.000 0.461 42 I N -1.265 119.457 120.570 0.253 0.000 2.828 42 I HA 0.631 4.802 4.170 0.001 0.000 0.302 42 I C -0.990 175.212 176.117 0.143 0.000 1.101 42 I CA -1.062 60.355 61.300 0.195 0.000 1.031 42 I CB 2.057 40.187 38.000 0.216 0.000 1.231 42 I HN 0.445 nan 8.210 nan 0.000 0.427 43 E N 2.348 122.636 120.200 0.148 0.000 2.204 43 E HA 0.601 4.952 4.350 0.001 0.000 0.276 43 E C -1.393 175.324 176.600 0.195 0.000 0.974 43 E CA -0.199 56.281 56.400 0.135 0.000 0.815 43 E CB 1.846 31.589 29.700 0.072 0.000 1.119 43 E HN 0.857 nan 8.360 nan 0.000 0.393 44 T N 2.226 116.865 114.554 0.142 0.000 2.864 44 T HA 0.328 4.679 4.350 0.001 0.000 0.299 44 T C -1.737 173.055 174.700 0.152 0.000 1.166 44 T CA -0.735 61.469 62.100 0.173 0.000 1.007 44 T CB 1.040 69.939 68.868 0.051 0.000 1.219 44 T HN 0.338 nan 8.240 nan 0.000 0.506 45 D N 3.328 123.832 120.400 0.173 0.000 2.414 45 D HA 0.340 4.981 4.640 0.001 0.000 0.232 45 D C -0.253 176.131 176.300 0.139 0.000 1.070 45 D CA -0.220 53.874 54.000 0.156 0.000 0.839 45 D CB 1.344 42.251 40.800 0.179 0.000 1.079 45 D HN 0.394 nan 8.370 nan 0.000 0.521 46 L N 2.941 124.219 121.223 0.091 0.000 2.290 46 L HA 0.453 4.794 4.340 0.001 0.000 0.284 46 L C 0.730 177.861 176.870 0.434 0.000 1.078 46 L CA -0.341 54.604 54.840 0.175 0.000 0.815 46 L CB 0.612 42.672 42.059 0.002 0.000 1.162 46 L HN 0.098 nan 8.230 nan 0.000 0.435 47 R N 2.415 123.166 120.500 0.417 0.000 2.867 47 R HA 0.726 5.067 4.340 0.001 0.000 0.268 47 R C -1.385 175.022 176.300 0.178 0.000 1.014 47 R CA -1.014 55.309 56.100 0.372 0.000 0.946 47 R CB 2.533 32.975 30.300 0.237 0.000 1.208 47 R HN 0.235 nan 8.270 nan 0.000 0.477 48 V N 1.741 121.625 119.914 -0.050 0.000 2.398 48 V HA 0.262 4.383 4.120 0.001 0.000 0.286 48 V C 0.468 176.496 176.094 -0.111 0.000 1.026 48 V CA -0.769 61.450 62.300 -0.134 0.000 0.868 48 V CB 1.219 32.840 31.823 -0.337 0.000 0.982 48 V HN 0.973 nan 8.190 nan 0.000 0.443 49 C N 3.684 122.936 119.300 -0.080 0.000 2.347 49 C HA 0.581 5.041 4.460 0.001 0.000 0.366 49 C C 1.953 176.890 174.990 -0.088 0.000 1.241 49 C CA -0.749 58.219 59.018 -0.084 0.000 2.360 49 C CB 0.845 28.538 27.740 -0.078 0.000 2.290 49 C HN 0.886 nan 8.230 nan 0.000 0.587 50 K N 0.919 121.268 120.400 -0.085 0.000 2.089 50 K HA -0.155 4.166 4.320 0.001 0.000 0.210 50 K C 1.834 178.394 176.600 -0.066 0.000 1.048 50 K CA 2.765 59.007 56.287 -0.075 0.000 0.926 50 K CB -0.886 31.574 32.500 -0.067 0.000 0.714 50 K HN 0.972 nan 8.250 nan 0.000 0.448 51 T N -3.446 111.073 114.554 -0.058 0.000 3.169 51 T HA 0.346 4.697 4.350 0.001 0.000 0.250 51 T C 1.262 175.935 174.700 -0.044 0.000 1.111 51 T CA 0.341 62.414 62.100 -0.045 0.000 1.010 51 T CB 0.282 69.129 68.868 -0.036 0.000 0.984 51 T HN 0.376 nan 8.240 nan 0.000 0.537 52 G N 1.835 110.600 108.800 -0.058 0.000 2.339 52 G HA2 -0.202 3.759 3.960 0.001 0.000 0.209 52 G HA3 -0.202 3.759 3.960 0.001 0.000 0.209 52 G C 0.009 174.878 174.900 -0.052 0.000 1.015 52 G CA -0.188 44.876 45.100 -0.059 0.000 0.635 52 G HN 0.736 nan 8.290 nan 0.000 0.499 53 E N 1.596 121.777 120.200 -0.033 0.000 2.349 53 E HA 0.543 4.894 4.350 0.001 0.000 0.262 53 E C -0.186 176.411 176.600 -0.005 0.000 1.088 53 E CA -0.687 55.707 56.400 -0.011 0.000 0.899 53 E CB 1.420 31.119 29.700 -0.003 0.000 1.044 53 E HN 0.401 nan 8.360 nan 0.000 0.420 54 I N 1.674 122.260 120.570 0.027 0.000 2.337 54 I HA 0.098 4.268 4.170 0.001 0.000 0.291 54 I C -0.042 176.102 176.117 0.045 0.000 1.046 54 I CA -0.469 60.876 61.300 0.076 0.000 1.324 54 I CB 1.172 39.260 38.000 0.147 0.000 1.409 54 I HN 0.202 nan 8.210 nan 0.000 0.494 55 V N 7.433 127.391 119.914 0.075 0.000 2.994 55 V HA 0.488 4.609 4.120 0.001 0.000 0.318 55 V C -0.155 176.015 176.094 0.126 0.000 1.085 55 V CA -0.841 61.499 62.300 0.068 0.000 0.998 55 V CB 2.404 34.253 31.823 0.043 0.000 1.063 55 V HN 0.416 nan 8.190 nan 0.000 0.447 56 L N 3.672 124.985 121.223 0.150 0.000 2.294 56 L HA 0.634 4.975 4.340 0.001 0.000 0.283 56 L C -1.140 175.925 176.870 0.324 0.000 1.015 56 L CA -0.129 54.836 54.840 0.209 0.000 0.831 56 L CB 0.958 43.144 42.059 0.213 0.000 1.217 56 L HN 0.568 nan 8.230 nan 0.000 0.420 57 F N 2.274 122.292 119.950 0.113 0.000 2.688 57 F HA 0.195 4.722 4.527 0.000 0.000 0.332 57 F C 0.350 176.214 175.800 0.107 0.000 1.131 57 F CA -0.555 57.507 58.000 0.103 0.000 1.113 57 F CB 1.010 40.061 39.000 0.085 0.000 1.359 57 F HN 0.465 nan 8.300 nan 0.000 0.551 58 H N 4.251 122.973 119.070 -0.581 0.000 2.268 58 H HA 0.377 4.934 4.556 0.002 0.000 0.313 58 H C 1.085 176.111 175.328 -0.503 0.000 1.056 58 H CA 2.458 58.261 56.048 -0.409 0.000 1.369 58 H CB 0.146 29.651 29.762 -0.428 0.000 1.422 58 H HN 1.052 nan 8.280 nan 0.000 0.520 59 G N -0.049 108.336 108.800 -0.691 0.000 2.782 59 G HA2 -0.266 3.695 3.960 0.001 0.000 0.228 59 G HA3 -0.266 3.695 3.960 0.001 0.000 0.228 59 G C 0.161 175.074 174.900 0.021 0.000 1.372 59 G CA 0.431 45.350 45.100 -0.302 0.000 0.862 59 G HN 0.802 nan 8.290 nan 0.000 0.547 60 T N -0.941 113.639 114.554 0.044 0.000 2.795 60 T HA 0.472 4.823 4.350 0.001 0.000 0.314 60 T C -0.453 174.295 174.700 0.080 0.000 1.069 60 T CA 0.004 62.139 62.100 0.058 0.000 1.071 60 T CB 0.936 69.826 68.868 0.037 0.000 0.988 60 T HN 0.499 nan 8.240 nan 0.000 0.543 61 P HA -0.202 nan 4.420 nan 0.000 0.223 61 P C 0.840 178.179 177.300 0.064 0.000 1.153 61 P CA 1.497 64.648 63.100 0.085 0.000 0.853 61 P CB -0.038 31.700 31.700 0.062 0.000 0.777 62 E N -2.313 117.919 120.200 0.054 0.000 2.789 62 E HA 0.311 4.662 4.350 0.001 0.000 0.208 62 E C 0.868 177.500 176.600 0.052 0.000 0.988 62 E CA 0.094 56.523 56.400 0.049 0.000 1.092 62 E CB -0.573 29.149 29.700 0.038 0.000 1.066 62 E HN 0.181 nan 8.360 nan 0.000 0.465 63 G N 1.372 110.208 108.800 0.061 0.000 2.198 63 G HA2 -0.282 3.679 3.960 0.001 0.000 0.260 63 G HA3 -0.282 3.679 3.960 0.001 0.000 0.260 63 G C 0.233 175.209 174.900 0.127 0.000 1.025 63 G CA 0.810 45.965 45.100 0.093 0.000 0.769 63 G HN 0.353 nan 8.290 nan 0.000 0.507 64 T N 0.021 114.644 114.554 0.116 0.000 2.882 64 T HA 0.543 4.893 4.350 0.001 0.000 0.287 64 T C 0.909 175.718 174.700 0.182 0.000 1.014 64 T CA 0.145 62.309 62.100 0.105 0.000 1.049 64 T CB 1.050 69.953 68.868 0.058 0.000 1.001 64 T HN 0.312 nan 8.240 nan 0.000 0.525 65 I N 3.988 124.623 120.570 0.108 0.000 2.361 65 I HA 0.235 4.405 4.170 0.001 0.000 0.282 65 I C -1.493 174.602 176.117 -0.036 0.000 1.075 65 I CA -2.104 59.245 61.300 0.081 0.000 1.205 65 I CB 1.435 39.404 38.000 -0.051 0.000 1.406 65 I HN 0.420 nan 8.210 nan 0.000 0.481 66 P HA -0.209 nan 4.420 nan 0.000 0.216 66 P C 1.353 178.541 177.300 -0.187 0.000 1.150 66 P CA 1.849 64.795 63.100 -0.257 0.000 0.843 66 P CB -0.065 31.427 31.700 -0.347 0.000 0.787 67 F N -2.284 117.754 119.950 0.147 0.000 2.367 67 F HA 0.073 4.601 4.527 0.001 0.000 0.298 67 F C 1.479 177.347 175.800 0.114 0.000 1.094 67 F CA -0.602 57.466 58.000 0.114 0.000 1.409 67 F CB -2.060 37.007 39.000 0.113 0.000 1.064 67 F HN -0.171 nan 8.300 nan 0.000 0.528 68 Y N 3.218 123.641 120.300 0.204 0.000 2.393 68 Y HA 0.309 4.860 4.550 0.001 0.000 0.338 68 Y C 0.941 176.874 175.900 0.054 0.000 1.029 68 Y CA -1.192 56.977 58.100 0.115 0.000 1.239 68 Y CB 0.098 38.599 38.460 0.068 0.000 1.170 68 Y HN 0.151 nan 8.280 nan 0.000 0.515 69 K N 2.387 122.432 120.400 -0.592 0.000 1.791 69 K HA -0.360 3.961 4.320 0.001 0.000 0.140 69 K C 0.389 176.867 176.600 -0.203 0.000 1.312 69 K CA 2.152 58.129 56.287 -0.517 0.000 0.382 69 K CB -0.969 31.056 32.500 -0.792 0.000 0.635 69 K HN 0.827 nan 8.250 nan 0.000 0.838 70 D N 0.740 121.052 120.400 -0.147 0.000 2.378 70 D HA 0.188 4.829 4.640 0.001 0.000 0.227 70 D C 0.838 177.121 176.300 -0.029 0.000 1.012 70 D CA 1.088 55.049 54.000 -0.064 0.000 0.905 70 D CB 0.020 40.793 40.800 -0.044 0.000 0.895 70 D HN 0.723 nan 8.370 nan 0.000 0.532 71 G N 0.252 109.040 108.800 -0.020 0.000 2.198 71 G HA2 -0.328 3.633 3.960 0.001 0.000 0.257 71 G HA3 -0.328 3.633 3.960 0.001 0.000 0.257 71 G C 1.081 176.000 174.900 0.031 0.000 1.042 71 G CA 0.692 45.800 45.100 0.012 0.000 0.791 71 G HN 0.370 nan 8.290 nan 0.000 0.502 72 T N -0.745 113.837 114.554 0.047 0.000 3.015 72 T HA 0.414 4.765 4.350 0.001 0.000 0.250 72 T C 1.368 176.114 174.700 0.077 0.000 1.057 72 T CA 1.300 63.428 62.100 0.046 0.000 1.066 72 T CB 0.015 68.895 68.868 0.020 0.000 0.959 72 T HN 0.375 nan 8.240 nan 0.000 0.488 73 S N 2.176 117.959 115.700 0.138 0.000 2.578 73 S HA 0.533 5.004 4.470 0.001 0.000 0.283 73 S C -0.027 174.600 174.600 0.045 0.000 1.195 73 S CA -0.924 57.344 58.200 0.113 0.000 1.050 73 S CB 1.214 64.531 63.200 0.195 0.000 1.012 73 S HN 0.557 nan 8.310 nan 0.000 0.511 74 R N 1.036 121.543 120.500 0.012 0.000 2.596 74 R HA 0.495 4.836 4.340 0.001 0.000 0.267 74 R C 0.209 176.474 176.300 -0.059 0.000 1.026 74 R CA -0.714 55.384 56.100 -0.004 0.000 1.087 74 R CB 0.192 30.496 30.300 0.006 0.000 1.132 74 R HN 0.421 nan 8.270 nan 0.000 0.531 75 I N 1.606 122.139 120.570 -0.061 0.000 2.226 75 I HA -0.128 4.043 4.170 0.001 0.000 0.245 75 I C 2.379 178.439 176.117 -0.096 0.000 1.100 75 I CA 2.206 63.441 61.300 -0.109 0.000 1.374 75 I CB -0.584 37.379 38.000 -0.062 0.000 1.057 75 I HN 1.035 nan 8.210 nan 0.000 0.413 76 G N -0.356 108.399 108.800 -0.075 0.000 2.564 76 G HA2 -0.212 3.749 3.960 0.001 0.000 0.216 76 G HA3 -0.212 3.749 3.960 0.001 0.000 0.216 76 G C 1.186 176.040 174.900 -0.077 0.000 1.124 76 G CA 0.835 45.884 45.100 -0.085 0.000 0.764 76 G HN 0.333 nan 8.290 nan 0.000 0.550 77 D N -0.308 120.048 120.400 -0.073 0.000 2.305 77 D HA 0.114 4.754 4.640 0.001 0.000 0.206 77 D C 1.036 177.289 176.300 -0.078 0.000 0.974 77 D CA 0.306 54.269 54.000 -0.061 0.000 0.871 77 D CB 0.514 41.290 40.800 -0.040 0.000 0.947 77 D HN 0.259 nan 8.370 nan 0.000 0.516 78 L N 0.677 121.832 121.223 -0.113 0.000 2.346 78 L HA 0.286 4.627 4.340 0.001 0.000 0.274 78 L C 0.739 177.542 176.870 -0.111 0.000 1.007 78 L CA -0.891 53.867 54.840 -0.137 0.000 0.818 78 L CB 2.021 43.937 42.059 -0.238 0.000 1.284 78 L HN -0.163 nan 8.230 nan 0.000 0.424 79 S N 1.285 116.929 115.700 -0.093 0.000 2.596 79 S HA 0.073 4.544 4.470 0.001 0.000 0.260 79 S C 0.885 175.438 174.600 -0.078 0.000 1.336 79 S CA -0.430 57.728 58.200 -0.071 0.000 0.993 79 S CB 0.812 63.981 63.200 -0.052 0.000 0.923 79 S HN 0.588 nan 8.310 nan 0.000 0.567 80 L N 0.982 122.170 121.223 -0.057 0.000 2.046 80 L HA -0.013 4.327 4.340 0.001 0.000 0.208 80 L C 2.631 179.472 176.870 -0.049 0.000 1.077 80 L CA 2.212 57.022 54.840 -0.050 0.000 0.747 80 L CB -1.151 40.891 42.059 -0.030 0.000 0.896 80 L HN 1.000 nan 8.230 nan 0.000 0.432 81 E N -0.457 119.719 120.200 -0.040 0.000 2.028 81 E HA -0.252 4.099 4.350 0.001 0.000 0.191 81 E C 1.963 178.537 176.600 -0.044 0.000 0.988 81 E CA 1.533 57.914 56.400 -0.032 0.000 0.799 81 E CB -0.059 29.629 29.700 -0.021 0.000 0.755 81 E HN 0.651 nan 8.360 nan 0.000 0.447 82 E N 0.519 120.683 120.200 -0.060 0.000 2.118 82 E HA -0.205 4.146 4.350 0.001 0.000 0.195 82 E C 2.291 178.815 176.600 -0.126 0.000 0.992 82 E CA 0.994 57.345 56.400 -0.082 0.000 0.804 82 E CB -0.102 29.532 29.700 -0.110 0.000 0.741 82 E HN 0.309 nan 8.360 nan 0.000 0.458 83 L N 0.735 121.872 121.223 -0.143 0.000 2.093 83 L HA -0.141 4.200 4.340 0.001 0.000 0.208 83 L C 1.982 178.797 176.870 -0.092 0.000 1.085 83 L CA 1.042 55.788 54.840 -0.158 0.000 0.755 83 L CB -0.158 41.810 42.059 -0.151 0.000 0.904 83 L HN -0.012 nan 8.230 nan 0.000 0.435 84 K N 0.513 120.878 120.400 -0.058 0.000 2.589 84 K HA 0.065 4.386 4.320 0.001 0.000 0.204 84 K C 0.317 176.903 176.600 -0.023 0.000 1.029 84 K CA 0.193 56.463 56.287 -0.029 0.000 1.177 84 K CB 0.139 32.630 32.500 -0.015 0.000 0.902 84 K HN 0.271 nan 8.250 nan 0.000 0.501 85 R N 0.867 121.347 120.500 -0.032 0.000 2.698 85 R HA 0.294 4.635 4.340 0.001 0.000 0.422 85 R C -0.713 175.583 176.300 -0.005 0.000 1.073 85 R CA -0.138 55.954 56.100 -0.014 0.000 1.054 85 R CB 0.638 30.936 30.300 -0.003 0.000 1.373 85 R HN -0.032 nan 8.270 nan 0.000 0.593 86 L N 0.478 121.689 121.223 -0.021 0.000 2.385 86 L HA 0.400 4.741 4.340 0.001 0.000 0.273 86 L C -0.611 176.231 176.870 -0.048 0.000 0.990 86 L CA -1.065 53.771 54.840 -0.008 0.000 0.821 86 L CB 2.412 44.465 42.059 -0.010 0.000 1.279 86 L HN -0.046 nan 8.230 nan 0.000 0.412 87 D N 1.191 121.548 120.400 -0.071 0.000 2.351 87 D HA 0.282 4.923 4.640 0.001 0.000 0.251 87 D C 0.394 176.496 176.300 -0.330 0.000 1.137 87 D CA -0.071 53.840 54.000 -0.148 0.000 0.879 87 D CB 1.953 42.677 40.800 -0.126 0.000 1.181 87 D HN 0.171 nan 8.370 nan 0.000 0.448 88 V N 2.700 122.411 119.914 -0.337 0.000 2.868 88 V HA 0.366 4.487 4.120 0.001 0.000 0.227 88 V C 1.373 177.237 176.094 -0.384 0.000 1.136 88 V CA 0.718 62.670 62.300 -0.579 0.000 1.206 88 V CB -0.674 31.005 31.823 -0.240 0.000 0.997 88 V HN 0.588 nan 8.190 nan 0.000 0.505 89 G N -0.470 108.243 108.800 -0.144 0.000 2.543 89 G HA2 0.456 4.417 3.960 0.001 0.000 0.290 89 G HA3 0.456 4.417 3.960 0.001 0.000 0.290 89 G C 0.326 175.150 174.900 -0.126 0.000 1.310 89 G CA 0.043 45.108 45.100 -0.059 0.000 1.025 89 G HN 0.587 nan 8.290 nan 0.000 0.502 90 G N -1.334 107.399 108.800 -0.111 0.000 2.734 90 G HA2 0.494 4.455 3.960 0.001 0.000 0.287 90 G HA3 0.494 4.455 3.960 0.001 0.000 0.287 90 G C 1.058 175.771 174.900 -0.311 0.000 0.728 90 G CA 0.773 45.781 45.100 -0.154 0.000 1.999 90 G HN 1.903 nan 8.290 nan 0.000 0.535 91 G N 1.518 110.117 108.800 -0.335 0.000 2.284 91 G HA2 -0.165 3.796 3.960 0.001 0.000 0.201 91 G HA3 -0.165 3.796 3.960 0.001 0.000 0.201 91 G C 0.166 174.794 174.900 -0.454 0.000 0.998 91 G CA -0.042 44.805 45.100 -0.423 0.000 0.651 91 G HN 0.886 nan 8.290 nan 0.000 0.489 92 H N -0.075 118.961 119.070 -0.057 0.000 2.595 92 H HA 0.811 5.368 4.556 0.002 0.000 0.346 92 H C -0.022 175.269 175.328 -0.061 0.000 1.181 92 H CA 0.045 56.062 56.048 -0.052 0.000 1.242 92 H CB 2.133 31.861 29.762 -0.056 0.000 1.652 92 H HN 0.168 nan 8.280 nan 0.000 0.548 93 T N 0.414 115.024 114.554 0.094 0.000 2.901 93 T HA 0.400 4.751 4.350 0.001 0.000 0.293 93 T C -0.437 174.292 174.700 0.049 0.000 1.084 93 T CA -0.824 61.297 62.100 0.034 0.000 1.008 93 T CB 0.737 69.615 68.868 0.016 0.000 1.170 93 T HN 0.432 nan 8.240 nan 0.000 0.509 94 I N 5.029 125.623 120.570 0.041 0.000 2.662 94 I HA 0.197 4.368 4.170 0.001 0.000 0.285 94 I C -1.797 174.355 176.117 0.059 0.000 1.161 94 I CA -1.285 60.059 61.300 0.073 0.000 1.415 94 I CB 0.537 38.554 38.000 0.028 0.000 1.385 94 I HN 0.443 nan 8.210 nan 0.000 0.552 95 P HA 0.226 nan 4.420 nan 0.000 0.281 95 P C -0.602 176.726 177.300 0.046 0.000 1.264 95 P CA -0.604 62.539 63.100 0.072 0.000 0.824 95 P CB 1.201 32.972 31.700 0.118 0.000 1.092 96 S N 0.434 116.136 115.700 0.003 0.000 2.686 96 S HA 0.268 4.739 4.470 0.001 0.000 0.270 96 S C 1.305 175.838 174.600 -0.111 0.000 1.194 96 S CA -0.722 57.458 58.200 -0.033 0.000 0.990 96 S CB -0.038 63.139 63.200 -0.038 0.000 1.029 96 S HN 0.418 nan 8.310 nan 0.000 0.560 97 L N 0.142 121.254 121.223 -0.185 0.000 2.095 97 L HA 0.004 4.345 4.340 0.001 0.000 0.204 97 L C 2.880 179.348 176.870 -0.671 0.000 1.080 97 L CA 1.505 56.083 54.840 -0.436 0.000 0.759 97 L CB -0.578 41.226 42.059 -0.425 0.000 0.914 97 L HN 0.961 nan 8.230 nan 0.000 0.439 98 E N 0.136 120.094 120.200 -0.403 0.000 2.070 98 E HA -0.301 4.050 4.350 0.001 0.000 0.197 98 E C 1.892 178.334 176.600 -0.264 0.000 1.004 98 E CA 1.719 57.917 56.400 -0.336 0.000 0.805 98 E CB 0.063 29.711 29.700 -0.087 0.000 0.744 98 E HN 0.490 nan 8.360 nan 0.000 0.451 99 E N -0.022 120.089 120.200 -0.148 0.000 2.118 99 E HA -0.226 4.125 4.350 0.001 0.000 0.195 99 E C 2.089 178.658 176.600 -0.051 0.000 0.992 99 E CA 0.954 57.321 56.400 -0.056 0.000 0.804 99 E CB -0.088 29.607 29.700 -0.008 0.000 0.741 99 E HN 0.211 nan 8.360 nan 0.000 0.458 100 L N 0.146 121.286 121.223 -0.137 0.000 2.109 100 L HA -0.101 4.239 4.340 0.001 0.000 0.207 100 L C 1.801 178.673 176.870 0.003 0.000 1.086 100 L CA 1.496 56.280 54.840 -0.095 0.000 0.760 100 L CB -0.332 41.572 42.059 -0.259 0.000 0.910 100 L HN -0.016 nan 8.230 nan 0.000 0.437 101 F N -0.689 119.127 119.950 -0.223 0.000 2.051 101 F HA -0.139 4.389 4.527 0.002 0.000 0.296 101 F C 2.620 178.321 175.800 -0.165 0.000 1.122 101 F CA 1.348 59.166 58.000 -0.304 0.000 1.201 101 F CB -1.453 37.081 39.000 -0.776 0.000 0.978 101 F HN -0.143 nan 8.300 nan 0.000 0.472 102 V N 0.535 120.462 119.914 0.022 0.000 2.277 102 V HA -0.409 3.712 4.120 0.001 0.000 0.253 102 V C 2.655 178.830 176.094 0.135 0.000 1.067 102 V CA 2.142 64.535 62.300 0.155 0.000 1.047 102 V CB -1.492 30.409 31.823 0.129 0.000 0.649 102 V HN 0.387 nan 8.190 nan 0.000 0.447 103 A N -0.370 122.510 122.820 0.100 0.000 1.873 103 A HA -0.248 4.073 4.320 0.001 0.000 0.218 103 A C 2.145 179.798 177.584 0.115 0.000 1.193 103 A CA 2.425 54.524 52.037 0.102 0.000 0.629 103 A CB -0.626 18.435 19.000 0.102 0.000 0.826 103 A HN 0.550 nan 8.150 nan 0.000 0.447 104 I N -1.107 119.540 120.570 0.129 0.000 2.315 104 I HA -0.204 3.967 4.170 0.001 0.000 0.248 104 I C 2.504 178.694 176.117 0.123 0.000 1.117 104 I CA 1.564 62.943 61.300 0.131 0.000 1.404 104 I CB -0.281 37.801 38.000 0.137 0.000 1.071 104 I HN 0.283 nan 8.210 nan 0.000 0.419 105 E N 1.042 121.328 120.200 0.142 0.000 2.150 105 E HA -0.192 4.159 4.350 0.001 0.000 0.193 105 E C 1.940 178.603 176.600 0.107 0.000 0.985 105 E CA 1.162 57.645 56.400 0.138 0.000 0.814 105 E CB 0.006 29.834 29.700 0.213 0.000 0.752 105 E HN 0.443 nan 8.360 nan 0.000 0.466 106 E N -0.257 120.006 120.200 0.106 0.000 2.285 106 E HA -0.100 4.251 4.350 0.001 0.000 0.194 106 E C 0.809 177.453 176.600 0.074 0.000 0.997 106 E CA 0.107 56.557 56.400 0.083 0.000 0.845 106 E CB 0.095 29.843 29.700 0.081 0.000 0.782 106 E HN 0.139 nan 8.360 nan 0.000 0.491 107 Q N 0.920 120.771 119.800 0.086 0.000 2.407 107 Q HA 0.018 4.359 4.340 0.001 0.000 0.214 107 Q C 0.483 176.535 176.000 0.088 0.000 1.043 107 Q CA 0.409 56.267 55.803 0.091 0.000 0.983 107 Q CB 0.782 29.590 28.738 0.115 0.000 1.211 107 Q HN -0.214 nan 8.270 nan 0.000 0.564 108 K N 0.854 121.315 120.400 0.102 0.000 2.402 108 K HA 0.146 4.467 4.320 0.001 0.000 0.203 108 K C -0.508 176.154 176.600 0.104 0.000 1.077 108 K CA -0.229 56.108 56.287 0.083 0.000 1.051 108 K CB 0.496 33.032 32.500 0.059 0.000 0.907 108 K HN 0.536 nan 8.250 nan 0.000 0.554 109 F N 2.807 122.757 119.950 -0.000 0.000 2.504 109 F HA 0.087 4.615 4.527 0.003 0.000 0.369 109 F C 0.799 176.585 175.800 -0.023 0.000 1.082 109 F CA -0.570 57.423 58.000 -0.011 0.000 1.216 109 F CB 0.395 39.394 39.000 -0.003 0.000 1.108 109 F HN -0.120 nan 8.300 nan 0.000 0.554 110 N N 6.136 124.461 118.700 -0.625 0.000 3.167 110 N HA -0.002 4.739 4.740 0.001 0.000 0.318 110 N C -0.597 174.583 175.510 -0.551 0.000 1.268 110 N CA -0.185 52.575 53.050 -0.483 0.000 1.197 110 N CB -0.615 37.629 38.487 -0.404 0.000 1.464 110 N HN 0.578 nan 8.380 nan 0.000 0.555 111 L N 1.128 122.212 121.223 -0.233 0.000 2.525 111 L HA 0.085 4.426 4.340 0.001 0.000 0.278 111 L C 0.078 176.879 176.870 -0.114 0.000 1.218 111 L CA 0.723 55.564 54.840 0.001 0.000 0.878 111 L CB 0.315 42.516 42.059 0.238 0.000 1.127 111 L HN 0.245 nan 8.230 nan 0.000 0.492 112 K N 5.502 125.780 120.400 -0.204 0.000 2.238 112 K HA 0.707 5.028 4.320 0.001 0.000 0.239 112 K C -1.329 175.302 176.600 0.052 0.000 0.987 112 K CA -0.838 55.373 56.287 -0.128 0.000 0.857 112 K CB 1.616 33.969 32.500 -0.244 0.000 1.154 112 K HN 0.460 nan 8.250 nan 0.000 0.439 113 L N 1.365 122.644 121.223 0.093 0.000 2.381 113 L HA 0.413 4.754 4.340 0.001 0.000 0.268 113 L C -0.737 176.174 176.870 0.068 0.000 0.997 113 L CA -1.145 53.743 54.840 0.080 0.000 0.818 113 L CB 1.621 43.685 42.059 0.008 0.000 1.310 113 L HN 0.443 nan 8.230 nan 0.000 0.416 114 N N 3.728 122.469 118.700 0.068 0.000 2.457 114 N HA 0.465 5.206 4.740 0.001 0.000 0.250 114 N C -1.040 174.479 175.510 0.015 0.000 0.982 114 N CA -0.237 52.828 53.050 0.025 0.000 0.941 114 N CB 1.583 40.101 38.487 0.051 0.000 1.120 114 N HN 0.454 nan 8.380 nan 0.000 0.505 115 L N 1.142 122.343 121.223 -0.036 0.000 2.255 115 L HA 0.348 4.689 4.340 0.001 0.000 0.289 115 L C 0.837 177.695 176.870 -0.019 0.000 1.046 115 L CA -0.537 54.288 54.840 -0.024 0.000 0.816 115 L CB 0.962 43.001 42.059 -0.034 0.000 1.197 115 L HN 0.359 nan 8.230 nan 0.000 0.427 116 E N 4.381 124.583 120.200 0.004 0.000 2.194 116 E HA 0.248 4.599 4.350 0.001 0.000 0.284 116 E C -0.627 175.852 176.600 -0.201 0.000 1.035 116 E CA -0.678 55.689 56.400 -0.056 0.000 0.836 116 E CB 0.918 30.651 29.700 0.055 0.000 1.070 116 E HN 0.538 nan 8.360 nan 0.000 0.401 117 L N 5.823 126.806 121.223 -0.400 0.000 2.462 117 L HA 0.158 4.499 4.340 0.001 0.000 0.283 117 L C 0.512 177.183 176.870 -0.331 0.000 1.166 117 L CA -0.078 54.228 54.840 -0.890 0.000 0.964 117 L CB -0.319 41.031 42.059 -1.182 0.000 1.294 117 L HN 0.272 nan 8.230 nan 0.000 0.449 118 K N 3.178 123.575 120.400 -0.005 0.000 2.315 118 K HA 0.288 4.608 4.320 0.001 0.000 0.291 118 K C 0.387 177.257 176.600 0.450 0.000 1.074 118 K CA -0.041 56.369 56.287 0.205 0.000 0.936 118 K CB 1.402 33.975 32.500 0.121 0.000 1.049 118 K HN 0.678 nan 8.250 nan 0.000 0.471 119 G N 3.292 112.324 108.800 0.388 0.000 2.990 119 G HA2 0.207 4.167 3.960 0.001 0.000 0.300 119 G HA3 0.207 4.167 3.960 0.001 0.000 0.300 119 G C 0.356 175.323 174.900 0.111 0.000 1.498 119 G CA -0.448 44.947 45.100 0.492 0.000 1.074 119 G HN 0.525 nan 8.290 nan 0.000 0.542 120 E N 1.281 121.498 120.200 0.028 0.000 2.021 120 E HA -0.051 4.300 4.350 0.001 0.000 0.189 120 E C 1.604 178.141 176.600 -0.104 0.000 0.980 120 E CA 1.408 57.770 56.400 -0.062 0.000 0.803 120 E CB 0.246 29.904 29.700 -0.070 0.000 0.766 120 E HN 0.729 nan 8.360 nan 0.000 0.449 121 E N -0.901 119.173 120.200 -0.211 0.000 2.651 121 E HA 0.044 4.394 4.350 0.001 0.000 0.208 121 E C 0.406 176.785 176.600 -0.368 0.000 0.997 121 E CA -0.407 55.834 56.400 -0.265 0.000 1.020 121 E CB -0.302 29.221 29.700 -0.296 0.000 1.052 121 E HN 0.252 nan 8.360 nan 0.000 0.465 122 W N 1.450 122.713 121.300 -0.061 0.000 2.519 122 W HA 0.176 4.837 4.660 0.001 0.000 0.266 122 W C 2.039 178.653 176.519 0.159 0.000 1.253 122 W CA 0.232 57.560 57.345 -0.028 0.000 1.274 122 W CB 0.266 29.734 29.460 0.015 0.000 1.114 122 W HN 0.064 nan 8.180 nan 0.000 0.596 123 K N 0.427 120.971 120.400 0.239 0.000 2.296 123 K HA -0.003 4.318 4.320 0.001 0.000 0.200 123 K C 1.038 177.715 176.600 0.127 0.000 1.048 123 K CA 0.189 56.605 56.287 0.216 0.000 0.966 123 K CB 0.000 32.540 32.500 0.066 0.000 0.754 123 K HN -0.136 nan 8.250 nan 0.000 0.466 124 R N 2.285 122.797 120.500 0.019 0.000 2.449 124 R HA 0.012 4.353 4.340 0.001 0.000 0.296 124 R C -0.518 175.703 176.300 -0.132 0.000 1.047 124 R CA 0.384 56.450 56.100 -0.056 0.000 1.018 124 R CB 0.509 30.754 30.300 -0.092 0.000 0.962 124 R HN 0.003 nan 8.270 nan 0.000 0.428 125 K N 2.880 123.189 120.400 -0.152 0.000 2.326 125 K HA -0.035 4.286 4.320 0.001 0.000 0.275 125 K C -0.085 176.448 176.600 -0.112 0.000 1.018 125 K CA -0.258 55.910 56.287 -0.199 0.000 0.962 125 K CB 0.658 33.103 32.500 -0.091 0.000 0.953 125 K HN 0.480 nan 8.250 nan 0.000 0.475 126 E N 1.500 121.638 120.200 -0.104 0.000 3.250 126 E HA -0.157 4.193 4.350 0.001 0.000 0.244 126 E C 0.424 176.998 176.600 -0.043 0.000 0.931 126 E CA 0.453 56.825 56.400 -0.048 0.000 0.954 126 E CB 0.138 29.825 29.700 -0.021 0.000 0.894 126 E HN 0.552 nan 8.360 nan 0.000 0.560 127 S N 3.063 118.734 115.700 -0.047 0.000 2.458 127 S HA 0.163 4.634 4.470 0.001 0.000 0.223 127 S C 1.625 176.189 174.600 -0.061 0.000 1.019 127 S CA 0.139 58.291 58.200 -0.079 0.000 0.937 127 S CB 0.390 63.502 63.200 -0.145 0.000 0.788 127 S HN 0.926 nan 8.310 nan 0.000 0.511 128 G N 0.996 109.781 108.800 -0.026 0.000 2.192 128 G HA2 -0.210 3.751 3.960 0.001 0.000 0.193 128 G HA3 -0.210 3.751 3.960 0.001 0.000 0.193 128 G C 0.315 175.206 174.900 -0.015 0.000 0.999 128 G CA 0.288 45.383 45.100 -0.009 0.000 0.659 128 G HN 0.430 nan 8.290 nan 0.000 0.503 129 D N 0.021 120.367 120.400 -0.090 0.000 2.117 129 D HA 0.067 4.708 4.640 0.001 0.000 0.197 129 D C 1.993 178.247 176.300 -0.076 0.000 0.987 129 D CA 1.595 55.471 54.000 -0.208 0.000 0.829 129 D CB -0.148 40.334 40.800 -0.529 0.000 0.961 129 D HN 0.687 nan 8.370 nan 0.000 0.460 130 H N -0.450 118.673 119.070 0.089 0.000 2.372 130 H HA 0.099 4.656 4.556 0.002 0.000 0.301 130 H C 1.927 177.300 175.328 0.074 0.000 1.065 130 H CA 0.822 56.945 56.048 0.125 0.000 1.364 130 H CB -0.044 29.770 29.762 0.086 0.000 1.406 130 H HN 0.091 nan 8.280 nan 0.000 0.521 131 Q N 0.353 120.257 119.800 0.173 0.000 2.124 131 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 131 Q C 2.308 178.367 176.000 0.098 0.000 0.977 131 Q CA 1.094 56.961 55.803 0.106 0.000 0.850 131 Q CB 0.081 28.863 28.738 0.073 0.000 0.901 131 Q HN 0.323 nan 8.270 nan 0.000 0.429 132 R N 0.099 120.653 120.500 0.089 0.000 2.081 132 R HA -0.188 4.153 4.340 0.001 0.000 0.235 132 R C 2.135 178.514 176.300 0.133 0.000 1.131 132 R CA 1.156 57.308 56.100 0.087 0.000 0.960 132 R CB -0.260 30.071 30.300 0.052 0.000 0.856 132 R HN 0.220 nan 8.270 nan 0.000 0.436 133 L N 0.842 122.163 121.223 0.164 0.000 1.994 133 L HA -0.120 4.221 4.340 0.001 0.000 0.208 133 L C 1.956 178.954 176.870 0.214 0.000 1.071 133 L CA 1.719 56.686 54.840 0.211 0.000 0.745 133 L CB -0.543 41.653 42.059 0.229 0.000 0.892 133 L HN 0.260 nan 8.230 nan 0.000 0.431 134 L N -1.384 119.933 121.223 0.157 0.000 2.027 134 L HA -0.222 4.119 4.340 0.001 0.000 0.206 134 L C 2.546 179.497 176.870 0.136 0.000 1.074 134 L CA 0.987 55.912 54.840 0.142 0.000 0.745 134 L CB -0.592 41.517 42.059 0.083 0.000 0.898 134 L HN 0.293 nan 8.230 nan 0.000 0.433 135 L N -0.580 120.711 121.223 0.113 0.000 2.083 135 L HA -0.238 4.103 4.340 0.001 0.000 0.209 135 L C 2.626 179.572 176.870 0.127 0.000 1.083 135 L CA 1.052 55.946 54.840 0.090 0.000 0.752 135 L CB -0.619 41.485 42.059 0.075 0.000 0.899 135 L HN 0.320 nan 8.230 nan 0.000 0.433 136 L N -0.153 121.189 121.223 0.199 0.000 1.976 136 L HA -0.164 4.177 4.340 0.001 0.000 0.209 136 L C 2.518 179.613 176.870 0.376 0.000 1.071 136 L CA 1.577 56.610 54.840 0.321 0.000 0.746 136 L CB -0.799 41.458 42.059 0.331 0.000 0.890 136 L HN -0.118 nan 8.230 nan 0.000 0.432 137 V N 1.090 121.198 119.914 0.324 0.000 2.250 137 V HA -0.369 3.752 4.120 0.001 0.000 0.250 137 V C 2.707 178.788 176.094 -0.021 0.000 1.060 137 V CA 2.412 64.788 62.300 0.127 0.000 1.030 137 V CB -0.823 31.125 31.823 0.207 0.000 0.643 137 V HN 0.770 nan 8.190 nan 0.000 0.445 138 E N -0.073 120.128 120.200 0.002 0.000 2.285 138 E HA -0.233 4.118 4.350 0.001 0.000 0.194 138 E C 2.099 178.530 176.600 -0.281 0.000 0.997 138 E CA 0.935 57.263 56.400 -0.119 0.000 0.845 138 E CB -0.326 29.331 29.700 -0.072 0.000 0.782 138 E HN 0.542 nan 8.360 nan 0.000 0.491 139 K N 0.118 120.433 120.400 -0.141 0.000 2.515 139 K HA -0.100 4.221 4.320 0.001 0.000 0.196 139 K C 0.020 176.324 176.600 -0.494 0.000 1.038 139 K CA 0.659 56.791 56.287 -0.258 0.000 0.967 139 K CB 0.108 32.565 32.500 -0.072 0.000 0.780 139 K HN 0.233 nan 8.250 nan 0.000 0.483 140 Y N 0.224 120.363 120.300 -0.268 0.000 2.707 140 Y HA 0.168 4.719 4.550 0.002 0.000 0.249 140 Y C -0.254 175.564 175.900 -0.136 0.000 1.166 140 Y CA -0.641 57.346 58.100 -0.188 0.000 1.184 140 Y CB 0.138 38.405 38.460 -0.322 0.000 1.240 140 Y HN 0.076 nan 8.280 nan 0.000 0.547 144 E N 0.881 121.072 120.200 -0.014 0.000 2.474 144 E HA 0.180 4.531 4.350 0.001 0.000 0.195 144 E C 0.401 176.984 176.600 -0.027 0.000 1.039 144 E CA 0.071 56.463 56.400 -0.012 0.000 0.881 144 E CB 0.455 30.150 29.700 -0.008 0.000 0.970 144 E HN 0.097 nan 8.360 nan 0.000 0.486 145 R N 0.400 120.872 120.500 -0.047 0.000 2.577 145 R HA 0.254 4.595 4.340 0.001 0.000 0.344 145 R C -0.559 175.709 176.300 -0.052 0.000 1.037 145 R CA 0.020 56.089 56.100 -0.052 0.000 1.102 145 R CB 1.554 31.811 30.300 -0.072 0.000 1.313 145 R HN -0.109 nan 8.270 nan 0.000 0.561 146 V N 1.125 120.981 119.914 -0.095 0.000 2.623 146 V HA 0.253 4.374 4.120 0.001 0.000 0.304 146 V C -1.184 174.709 176.094 -0.336 0.000 1.054 146 V CA -0.835 61.337 62.300 -0.213 0.000 0.882 146 V CB 2.838 34.502 31.823 -0.266 0.000 1.002 146 V HN 0.038 nan 8.190 nan 0.000 0.424 147 D N 3.696 123.902 120.400 -0.323 0.000 2.593 147 D HA 0.400 5.041 4.640 0.001 0.000 0.251 147 D C -1.462 174.663 176.300 -0.292 0.000 1.140 147 D CA -0.204 53.644 54.000 -0.255 0.000 0.855 147 D CB 1.590 42.346 40.800 -0.073 0.000 1.267 147 D HN 0.395 nan 8.370 nan 0.000 0.532 148 Y N 1.745 122.049 120.300 0.008 0.000 2.323 148 Y HA 0.421 4.972 4.550 0.001 0.000 0.331 148 Y C 0.853 176.728 175.900 -0.043 0.000 1.092 148 Y CA -0.735 57.346 58.100 -0.032 0.000 1.150 148 Y CB 1.084 39.521 38.460 -0.037 0.000 1.200 148 Y HN 0.363 nan 8.280 nan 0.000 0.472 149 C N -0.077 119.253 119.300 0.050 0.000 3.171 149 C HA 0.953 5.413 4.460 0.001 0.000 0.308 149 C C -0.398 174.489 174.990 -0.171 0.000 1.334 149 C CA -0.972 58.016 59.018 -0.050 0.000 1.473 149 C CB 1.481 29.169 27.740 -0.087 0.000 1.866 149 C HN 0.917 nan 8.230 nan 0.000 0.465 150 S N -0.954 114.578 115.700 -0.281 0.000 2.565 150 S HA 0.584 5.055 4.470 0.001 0.000 0.274 150 S C -0.418 173.807 174.600 -0.625 0.000 1.144 150 S CA -0.512 57.458 58.200 -0.383 0.000 0.849 150 S CB 0.796 63.873 63.200 -0.205 0.000 1.103 150 S HN 0.716 nan 8.310 nan 0.000 0.455 151 F N 1.556 121.155 119.950 -0.585 0.000 2.367 151 F HA 0.158 4.686 4.527 0.001 0.000 0.298 151 F C 1.204 176.211 175.800 -1.322 0.000 1.094 151 F CA 0.566 58.009 58.000 -0.928 0.000 1.409 151 F CB 0.130 38.514 39.000 -1.026 0.000 1.064 151 F HN 0.512 nan 8.300 nan 0.000 0.528 152 H N -0.371 118.380 119.070 -0.533 0.000 2.741 152 H HA 0.169 4.726 4.556 0.001 0.000 0.282 152 H C 0.248 175.291 175.328 -0.476 0.000 1.122 152 H CA -0.162 55.569 56.048 -0.529 0.000 1.293 152 H CB -0.033 29.555 29.762 -0.290 0.000 1.415 152 H HN 0.396 nan 8.280 nan 0.000 0.472 153 H N 0.783 119.664 119.070 -0.315 0.000 2.529 153 H HA -0.058 4.499 4.556 0.001 0.000 0.277 153 H C 1.938 177.123 175.328 -0.240 0.000 0.999 153 H CA 0.294 56.046 56.048 -0.493 0.000 1.256 153 H CB 0.897 30.055 29.762 -1.007 0.000 1.402 153 H HN 0.603 nan 8.280 nan 0.000 0.566 154 E N 1.094 121.252 120.200 -0.070 0.000 2.153 154 E HA -0.168 4.183 4.350 0.001 0.000 0.194 154 E C 2.281 178.813 176.600 -0.114 0.000 0.988 154 E CA 0.677 57.019 56.400 -0.097 0.000 0.811 154 E CB 0.012 29.682 29.700 -0.049 0.000 0.746 154 E HN 0.545 nan 8.360 nan 0.000 0.466 155 A N 0.913 123.771 122.820 0.065 0.000 1.902 155 A HA -0.150 4.171 4.320 0.001 0.000 0.217 155 A C 2.155 179.834 177.584 0.157 0.000 1.181 155 A CA 0.947 53.140 52.037 0.261 0.000 0.623 155 A CB -0.543 18.629 19.000 0.287 0.000 0.818 155 A HN 0.232 nan 8.150 nan 0.000 0.443 156 L N -0.727 120.525 121.223 0.048 0.000 2.046 156 L HA -0.185 4.156 4.340 0.001 0.000 0.208 156 L C 3.080 179.946 176.870 -0.007 0.000 1.077 156 L CA 1.038 55.903 54.840 0.042 0.000 0.747 156 L CB -0.708 41.415 42.059 0.107 0.000 0.896 156 L HN 0.412 nan 8.230 nan 0.000 0.432 157 A N -0.543 122.236 122.820 -0.069 0.000 1.948 157 A HA -0.263 4.058 4.320 0.001 0.000 0.220 157 A C 2.105 179.575 177.584 -0.190 0.000 1.177 157 A CA 1.749 53.702 52.037 -0.141 0.000 0.636 157 A CB -0.820 18.057 19.000 -0.206 0.000 0.815 157 A HN 0.461 nan 8.150 nan 0.000 0.449 158 H N -0.469 118.518 119.070 -0.138 0.000 2.389 158 H HA 0.000 4.557 4.556 0.001 0.000 0.299 158 H C 2.090 177.246 175.328 -0.287 0.000 1.081 158 H CA 1.425 57.288 56.048 -0.308 0.000 1.345 158 H CB -0.349 29.007 29.762 -0.677 0.000 1.393 158 H HN 0.447 nan 8.280 nan 0.000 0.520 159 L N 0.357 121.534 121.223 -0.077 0.000 1.988 159 L HA -0.169 4.172 4.340 0.001 0.000 0.207 159 L C 2.629 179.457 176.870 -0.070 0.000 1.071 159 L CA 1.141 55.930 54.840 -0.086 0.000 0.744 159 L CB -0.341 41.602 42.059 -0.192 0.000 0.893 159 L HN 0.087 nan 8.230 nan 0.000 0.433 160 K N 0.327 120.694 120.400 -0.056 0.000 2.107 160 K HA -0.244 4.077 4.320 0.001 0.000 0.211 160 K C 1.997 178.574 176.600 -0.039 0.000 1.049 160 K CA 1.779 58.044 56.287 -0.038 0.000 0.927 160 K CB -0.496 31.983 32.500 -0.036 0.000 0.714 160 K HN 0.356 nan 8.250 nan 0.000 0.452 161 A N 0.020 122.813 122.820 -0.045 0.000 1.902 161 A HA -0.131 4.189 4.320 0.001 0.000 0.217 161 A C 2.128 179.700 177.584 -0.020 0.000 1.181 161 A CA 1.604 53.622 52.037 -0.032 0.000 0.623 161 A CB -0.517 18.472 19.000 -0.019 0.000 0.818 161 A HN 0.279 nan 8.150 nan 0.000 0.443 162 L N -2.222 118.990 121.223 -0.019 0.000 2.127 162 L HA 0.029 4.370 4.340 0.001 0.000 0.203 162 L C 1.077 177.946 176.870 -0.001 0.000 1.080 162 L CA 0.521 55.358 54.840 -0.005 0.000 0.768 162 L CB -0.013 42.049 42.059 0.004 0.000 0.924 162 L HN 0.504 nan 8.230 nan 0.000 0.444 163 C N 0.589 119.885 119.300 -0.006 0.000 2.789 163 C HA 0.386 4.847 4.460 0.001 0.000 0.324 163 C C -1.724 173.268 174.990 0.004 0.000 1.042 163 C CA -1.369 57.652 59.018 0.005 0.000 1.396 163 C CB 0.752 28.503 27.740 0.020 0.000 1.870 163 C HN 0.030 nan 8.230 nan 0.000 0.470 164 P HA -0.032 nan 4.420 nan 0.000 0.225 164 P C 0.910 178.216 177.300 0.010 0.000 1.148 164 P CA 1.357 64.454 63.100 -0.006 0.000 0.779 164 P CB 0.215 31.906 31.700 -0.015 0.000 0.780 165 D N -0.585 119.829 120.400 0.024 0.000 2.310 165 D HA -0.058 4.583 4.640 0.001 0.000 0.212 165 D C 0.710 177.051 176.300 0.068 0.000 0.965 165 D CA 0.408 54.430 54.000 0.036 0.000 0.879 165 D CB -0.601 40.221 40.800 0.037 0.000 0.921 165 D HN 0.108 nan 8.370 nan 0.000 0.510 166 V N -0.495 119.477 119.914 0.098 0.000 2.788 166 V HA 0.019 4.139 4.120 0.001 0.000 0.307 166 V C 0.457 176.657 176.094 0.177 0.000 1.069 166 V CA -0.521 61.901 62.300 0.204 0.000 1.173 166 V CB 0.529 32.493 31.823 0.236 0.000 0.925 166 V HN -0.132 nan 8.190 nan 0.000 0.492 167 K N 5.513 126.028 120.400 0.192 0.000 2.258 167 K HA 0.624 4.945 4.320 0.001 0.000 0.284 167 K C -0.323 176.384 176.600 0.179 0.000 1.051 167 K CA -0.277 56.081 56.287 0.119 0.000 0.923 167 K CB 1.606 34.134 32.500 0.047 0.000 1.046 167 K HN 0.919 nan 8.250 nan 0.000 0.474 168 I N -1.128 119.518 120.570 0.125 0.000 2.647 168 I HA 0.415 4.586 4.170 0.001 0.000 0.295 168 I C -0.803 175.361 176.117 0.079 0.000 1.078 168 I CA -0.589 60.798 61.300 0.146 0.000 1.048 168 I CB 2.499 40.603 38.000 0.174 0.000 1.239 168 I HN 0.205 nan 8.210 nan 0.000 0.421 169 T N 4.576 119.184 114.554 0.089 0.000 2.792 169 T HA 0.440 4.791 4.350 0.001 0.000 0.280 169 T C -0.848 173.921 174.700 0.115 0.000 0.990 169 T CA -0.189 61.949 62.100 0.064 0.000 0.960 169 T CB 0.539 69.424 68.868 0.028 0.000 0.939 169 T HN 0.329 nan 8.240 nan 0.000 0.439 170 Y N 2.590 122.778 120.300 -0.187 0.000 2.335 170 Y HA 0.375 4.926 4.550 0.001 0.000 0.331 170 Y C 0.286 175.925 175.900 -0.435 0.000 1.094 170 Y CA -1.319 56.529 58.100 -0.420 0.000 1.253 170 Y CB 0.380 38.417 38.460 -0.704 0.000 1.203 170 Y HN 0.465 nan 8.280 nan 0.000 0.508 171 L N 5.066 126.076 121.223 -0.355 0.000 2.275 171 L HA 0.387 4.728 4.340 0.001 0.000 0.288 171 L C -0.594 176.014 176.870 -0.435 0.000 1.046 171 L CA -0.213 54.318 54.840 -0.516 0.000 0.805 171 L CB 0.520 41.914 42.059 -1.108 0.000 1.193 171 L HN 0.473 nan 8.230 nan 0.000 0.426 172 F N 1.172 121.179 119.950 0.095 0.000 2.535 172 F HA 0.339 4.867 4.527 0.001 0.000 0.367 172 F C 0.835 176.733 175.800 0.165 0.000 1.096 172 F CA -0.718 57.380 58.000 0.164 0.000 1.088 172 F CB 0.688 39.733 39.000 0.075 0.000 1.387 172 F HN 0.538 nan 8.300 nan 0.000 0.494 173 N N -0.812 118.035 118.700 0.245 0.000 2.758 173 N HA -0.294 4.447 4.740 0.001 0.000 0.248 173 N C -0.667 174.738 175.510 -0.175 0.000 1.076 173 N CA 0.051 53.038 53.050 -0.105 0.000 0.696 173 N CB -1.683 36.645 38.487 -0.266 0.000 0.979 173 N HN 0.479 nan 8.380 nan 0.000 0.550 177 Q N 1.268 120.876 119.800 -0.321 0.000 2.300 177 Q HA 0.246 4.587 4.340 0.001 0.000 0.280 177 Q C -2.382 173.441 176.000 -0.294 0.000 1.033 177 Q CA -1.226 54.460 55.803 -0.196 0.000 0.903 177 Q CB 0.758 29.450 28.738 -0.076 0.000 1.195 177 Q HN 0.132 nan 8.270 nan 0.000 0.386 178 P HA -0.042 nan 4.420 nan 0.000 0.269 178 P C -0.667 176.554 177.300 -0.132 0.000 1.215 178 P CA -0.019 63.016 63.100 -0.109 0.000 0.780 178 P CB 0.418 32.113 31.700 -0.007 0.000 0.898 179 T N 4.734 119.170 114.554 -0.196 0.000 2.905 179 T HA 0.114 4.464 4.350 0.001 0.000 0.299 179 T C -1.782 172.778 174.700 -0.234 0.000 1.024 179 T CA -0.422 61.469 62.100 -0.348 0.000 1.151 179 T CB -0.759 67.713 68.868 -0.660 0.000 0.987 179 T HN 0.395 nan 8.240 nan 0.000 0.535 180 P HA 0.170 nan 4.420 nan 0.000 0.276 180 P C 0.986 178.315 177.300 0.049 0.000 1.244 180 P CA -0.738 62.361 63.100 -0.002 0.000 0.801 180 P CB 0.737 32.494 31.700 0.095 0.000 1.006 181 L N 2.209 123.470 121.223 0.063 0.000 2.043 181 L HA -0.180 4.161 4.340 0.001 0.000 0.212 181 L C 1.314 178.267 176.870 0.138 0.000 1.075 181 L CA 2.383 57.281 54.840 0.096 0.000 0.752 181 L CB -1.498 40.590 42.059 0.048 0.000 0.891 181 L HN 0.410 nan 8.230 nan 0.000 0.432 182 D N -0.964 119.494 120.400 0.097 0.000 2.323 182 D HA -0.165 4.476 4.640 0.001 0.000 0.239 182 D C 1.909 178.241 176.300 0.052 0.000 1.129 182 D CA 0.216 54.244 54.000 0.047 0.000 0.865 182 D CB -1.304 39.518 40.800 0.036 0.000 0.913 182 D HN 0.593 nan 8.370 nan 0.000 0.517 183 F N -0.783 119.092 119.950 -0.126 0.000 2.202 183 F HA -0.146 4.382 4.527 0.002 0.000 0.301 183 F C 1.597 177.373 175.800 -0.041 0.000 1.082 183 F CA 0.463 58.328 58.000 -0.225 0.000 1.313 183 F CB -0.551 37.913 39.000 -0.894 0.000 1.024 183 F HN -0.059 nan 8.300 nan 0.000 0.495 184 V N 0.776 120.125 119.914 -0.943 0.000 2.535 184 V HA -0.151 3.970 4.120 0.001 0.000 0.246 184 V C 2.380 178.292 176.094 -0.303 0.000 1.045 184 V CA 1.791 63.633 62.300 -0.763 0.000 1.058 184 V CB -0.446 30.811 31.823 -0.945 0.000 0.689 184 V HN 0.369 nan 8.190 nan 0.000 0.461 185 E N -0.303 119.773 120.200 -0.206 0.000 2.110 185 E HA -0.263 4.088 4.350 0.001 0.000 0.193 185 E C 2.295 178.890 176.600 -0.008 0.000 0.988 185 E CA 1.206 57.552 56.400 -0.090 0.000 0.804 185 E CB -0.085 29.569 29.700 -0.075 0.000 0.745 185 E HN 0.633 nan 8.360 nan 0.000 0.458 186 Q N 0.088 119.919 119.800 0.053 0.000 2.030 186 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 186 Q C 2.200 178.236 176.000 0.060 0.000 0.986 186 Q CA 1.630 57.546 55.803 0.188 0.000 0.843 186 Q CB -0.170 28.798 28.738 0.383 0.000 0.904 186 Q HN 0.226 nan 8.270 nan 0.000 0.420 187 A N -0.277 122.468 122.820 -0.125 0.000 1.930 187 A HA -0.160 4.161 4.320 0.001 0.000 0.217 187 A C 2.283 179.614 177.584 -0.422 0.000 1.175 187 A CA 1.172 52.854 52.037 -0.592 0.000 0.627 187 A CB -0.710 18.101 19.000 -0.316 0.000 0.815 187 A HN 0.493 nan 8.150 nan 0.000 0.443 188 C N -2.501 116.687 119.300 -0.187 0.000 2.462 188 C HA -0.058 4.403 4.460 0.001 0.000 0.278 188 C C 2.443 177.398 174.990 -0.058 0.000 1.253 188 C CA 0.958 59.907 59.018 -0.114 0.000 1.713 188 C CB -1.573 26.128 27.740 -0.065 0.000 2.049 188 C HN 0.726 nan 8.230 nan 0.000 0.477 189 Y N 1.837 122.067 120.300 -0.116 0.000 2.181 189 Y HA -0.181 4.370 4.550 0.001 0.000 0.284 189 Y C 2.327 178.186 175.900 -0.067 0.000 1.179 189 Y CA 1.799 59.859 58.100 -0.067 0.000 1.179 189 Y CB -0.431 38.013 38.460 -0.026 0.000 0.973 189 Y HN 0.312 nan 8.280 nan 0.000 0.519 190 G N -1.214 107.549 108.800 -0.062 0.000 2.985 190 G HA2 -0.082 3.879 3.960 0.001 0.000 0.209 190 G HA3 -0.082 3.879 3.960 0.001 0.000 0.209 190 G C 0.120 174.902 174.900 -0.196 0.000 1.165 190 G CA 0.604 45.645 45.100 -0.098 0.000 0.776 190 G HN 0.505 nan 8.290 nan 0.000 0.541 191 D N -1.300 118.970 120.400 -0.218 0.000 2.945 191 D HA -0.153 4.488 4.640 0.001 0.000 0.225 191 D C 0.819 177.015 176.300 -0.174 0.000 1.158 191 D CA 0.760 54.660 54.000 -0.166 0.000 0.805 191 D CB -1.360 39.368 40.800 -0.121 0.000 1.098 191 D HN 0.593 nan 8.370 nan 0.000 0.426 192 A N 0.635 123.264 122.820 -0.318 0.000 2.407 192 A HA 0.384 4.704 4.320 0.001 0.000 0.248 192 A C 1.525 179.010 177.584 -0.165 0.000 1.082 192 A CA 0.248 52.114 52.037 -0.285 0.000 0.785 192 A CB 0.343 18.991 19.000 -0.587 0.000 1.020 192 A HN 0.439 nan 8.150 nan 0.000 0.489 193 N N 1.758 120.410 118.700 -0.080 0.000 2.325 193 N HA 0.153 4.894 4.740 0.001 0.000 0.182 193 N C 0.393 175.891 175.510 -0.021 0.000 1.088 193 N CA 0.883 53.907 53.050 -0.043 0.000 0.879 193 N CB 0.515 38.994 38.487 -0.013 0.000 0.983 193 N HN 0.694 nan 8.380 nan 0.000 0.471 194 G N 0.190 108.979 108.800 -0.018 0.000 2.672 194 G HA2 0.569 4.529 3.960 0.001 0.000 0.292 194 G HA3 0.569 4.529 3.960 0.001 0.000 0.292 194 G C -1.232 173.705 174.900 0.062 0.000 1.375 194 G CA -0.454 44.662 45.100 0.026 0.000 0.890 194 G HN 0.211 nan 8.290 nan 0.000 0.476 195 V N -2.015 117.981 119.914 0.137 0.000 2.864 195 V HA 0.950 5.071 4.120 0.001 0.000 0.314 195 V C -0.032 176.199 176.094 0.228 0.000 1.073 195 V CA -0.558 61.904 62.300 0.271 0.000 0.956 195 V CB 1.325 33.437 31.823 0.482 0.000 1.023 195 V HN 1.151 nan 8.190 nan 0.000 0.435 199 F N 1.396 121.455 119.950 0.181 0.000 2.095 199 F HA -0.234 4.294 4.527 0.002 0.000 0.298 199 F C 2.309 178.110 175.800 0.002 0.000 1.104 199 F CA 2.295 60.332 58.000 0.062 0.000 1.232 199 F CB 0.171 39.147 39.000 -0.040 0.000 0.987 199 F HN 0.927 nan 8.300 nan 0.000 0.475 200 H N -1.229 117.689 119.070 -0.254 0.000 2.489 200 H HA -0.173 4.384 4.556 0.002 0.000 0.295 200 H C 0.163 175.172 175.328 -0.532 0.000 1.082 200 H CA 1.771 57.517 56.048 -0.503 0.000 1.295 200 H CB -0.345 29.119 29.762 -0.497 0.000 1.380 200 H HN 0.393 nan 8.280 nan 0.000 0.548 201 Y N -0.107 120.067 120.300 -0.210 0.000 2.781 201 Y HA 0.309 4.860 4.550 0.001 0.000 0.326 201 Y C -0.853 174.924 175.900 -0.206 0.000 1.019 201 Y CA -0.637 57.331 58.100 -0.219 0.000 1.372 201 Y CB 0.483 38.889 38.460 -0.090 0.000 1.260 201 Y HN 0.069 nan 8.280 nan 0.000 0.546 202 L N 1.019 122.155 121.223 -0.145 0.000 2.404 202 L HA 0.584 4.925 4.340 0.001 0.000 0.272 202 L C -0.345 176.440 176.870 -0.141 0.000 0.980 202 L CA -0.282 54.490 54.840 -0.113 0.000 0.836 202 L CB 1.468 43.514 42.059 -0.022 0.000 1.238 202 L HN 0.019 nan 8.230 nan 0.000 0.408 203 T N 3.585 118.067 114.554 -0.119 0.000 2.909 203 T HA 0.307 4.658 4.350 0.001 0.000 0.286 203 T C 1.272 175.945 174.700 -0.044 0.000 1.002 203 T CA -0.715 61.330 62.100 -0.091 0.000 1.074 203 T CB 1.556 70.372 68.868 -0.087 0.000 0.984 203 T HN 0.531 nan 8.240 nan 0.000 0.495 204 K N 1.485 121.872 120.400 -0.022 0.000 2.059 204 K HA -0.219 4.102 4.320 0.001 0.000 0.212 204 K C 2.158 178.769 176.600 0.017 0.000 1.050 204 K CA 1.543 57.837 56.287 0.012 0.000 0.927 204 K CB -0.085 32.425 32.500 0.017 0.000 0.714 204 K HN 0.682 nan 8.250 nan 0.000 0.447 205 E N 1.749 121.954 120.200 0.008 0.000 2.153 205 E HA -0.224 4.127 4.350 0.001 0.000 0.194 205 E C 1.814 178.443 176.600 0.048 0.000 0.988 205 E CA 1.372 57.786 56.400 0.024 0.000 0.811 205 E CB 0.073 29.781 29.700 0.014 0.000 0.746 205 E HN 0.388 nan 8.360 nan 0.000 0.466 206 Q N 0.244 120.062 119.800 0.030 0.000 2.050 206 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 206 Q C 2.466 178.541 176.000 0.125 0.000 0.980 206 Q CA 1.863 57.731 55.803 0.108 0.000 0.840 206 Q CB -0.117 28.539 28.738 -0.136 0.000 0.898 206 Q HN 0.148 nan 8.270 nan 0.000 0.424 207 V N 0.351 120.270 119.914 0.009 0.000 2.317 207 V HA -0.389 3.731 4.120 0.001 0.000 0.251 207 V C 2.290 178.292 176.094 -0.154 0.000 1.065 207 V CA 1.778 64.011 62.300 -0.111 0.000 1.049 207 V CB -0.784 31.006 31.823 -0.054 0.000 0.651 207 V HN 0.545 nan 8.190 nan 0.000 0.450 208 C N -0.421 118.884 119.300 0.009 0.000 2.462 208 C HA -0.139 4.322 4.460 0.001 0.000 0.278 208 C C 2.995 178.013 174.990 0.048 0.000 1.253 208 C CA 1.521 60.578 59.018 0.065 0.000 1.713 208 C CB -1.318 26.463 27.740 0.068 0.000 2.049 208 C HN 0.644 nan 8.230 nan 0.000 0.477 209 T N 1.640 116.220 114.554 0.043 0.000 2.624 209 T HA -0.258 4.093 4.350 0.001 0.000 0.268 209 T C 2.076 176.738 174.700 -0.062 0.000 1.041 209 T CA 2.176 64.275 62.100 -0.002 0.000 1.159 209 T CB -0.622 68.267 68.868 0.035 0.000 0.863 209 T HN 0.662 nan 8.240 nan 0.000 0.434 210 A N 0.743 123.530 122.820 -0.055 0.000 1.933 210 A HA -0.161 4.159 4.320 0.001 0.000 0.218 210 A C 1.983 179.556 177.584 -0.017 0.000 1.175 210 A CA 1.827 53.807 52.037 -0.095 0.000 0.628 210 A CB -0.896 18.078 19.000 -0.044 0.000 0.814 210 A HN 0.739 nan 8.150 nan 0.000 0.444 211 H N -1.230 117.853 119.070 0.023 0.000 2.436 211 H HA 0.003 4.559 4.556 0.001 0.000 0.294 211 H C 2.013 177.342 175.328 0.001 0.000 1.048 211 H CA 0.958 57.017 56.048 0.018 0.000 1.353 211 H CB 0.147 29.928 29.762 0.032 0.000 1.414 211 H HN 0.595 nan 8.280 nan 0.000 0.536 212 E N 0.651 120.920 120.200 0.114 0.000 2.204 212 E HA -0.103 4.248 4.350 0.001 0.000 0.195 212 E C 1.127 177.738 176.600 0.018 0.000 0.990 212 E CA 0.688 57.118 56.400 0.050 0.000 0.821 212 E CB 0.288 30.004 29.700 0.027 0.000 0.750 212 E HN 0.263 nan 8.360 nan 0.000 0.477 213 K N -0.341 120.059 120.400 -0.000 0.000 2.410 213 K HA 0.113 4.434 4.320 0.001 0.000 0.200 213 K C 0.708 177.307 176.600 -0.001 0.000 1.023 213 K CA 0.557 56.831 56.287 -0.022 0.000 1.149 213 K CB 0.880 33.339 32.500 -0.068 0.000 0.859 213 K HN 0.216 nan 8.250 nan 0.000 0.514 214 G N 1.980 110.803 108.800 0.038 0.000 2.225 214 G HA2 -0.273 3.688 3.960 0.001 0.000 0.267 214 G HA3 -0.273 3.688 3.960 0.001 0.000 0.267 214 G C 0.025 174.956 174.900 0.052 0.000 1.024 214 G CA 0.203 45.330 45.100 0.045 0.000 0.784 214 G HN 0.258 nan 8.290 nan 0.000 0.507 215 L N 0.644 121.904 121.223 0.062 0.000 2.357 215 L HA 0.632 4.972 4.340 0.001 0.000 0.273 215 L C 1.175 178.123 176.870 0.129 0.000 1.080 215 L CA -0.305 54.566 54.840 0.052 0.000 0.803 215 L CB 1.704 43.762 42.059 -0.001 0.000 1.174 215 L HN 0.344 nan 8.230 nan 0.000 0.443 216 S N 1.740 117.502 115.700 0.104 0.000 2.586 216 S HA 0.598 5.069 4.470 0.001 0.000 0.274 216 S C -0.524 174.142 174.600 0.109 0.000 1.281 216 S CA -0.655 57.630 58.200 0.141 0.000 1.035 216 S CB 1.540 64.794 63.200 0.091 0.000 0.962 216 S HN 0.298 nan 8.310 nan 0.000 0.512 217 V N 2.974 122.961 119.914 0.121 0.000 2.495 217 V HA 0.562 4.683 4.120 0.001 0.000 0.298 217 V C -0.173 175.988 176.094 0.111 0.000 1.031 217 V CA -0.565 61.789 62.300 0.090 0.000 0.871 217 V CB 1.946 33.772 31.823 0.004 0.000 0.988 217 V HN 1.069 nan 8.190 nan 0.000 0.432 218 T N 3.716 118.346 114.554 0.127 0.000 2.840 218 T HA 0.466 4.816 4.350 0.001 0.000 0.287 218 T C -0.345 174.473 174.700 0.196 0.000 0.991 218 T CA -0.389 61.789 62.100 0.130 0.000 0.964 218 T CB 1.602 70.533 68.868 0.106 0.000 0.954 218 T HN 0.334 nan 8.240 nan 0.000 0.438 219 V N 4.591 124.624 119.914 0.198 0.000 2.555 219 V HA 0.312 4.433 4.120 0.001 0.000 0.286 219 V C -0.032 176.233 176.094 0.286 0.000 1.044 219 V CA -0.617 61.845 62.300 0.269 0.000 1.026 219 V CB 0.783 32.772 31.823 0.276 0.000 0.981 219 V HN 0.746 nan 8.190 nan 0.000 0.480 223 W N 1.068 122.472 121.300 0.173 0.000 2.342 223 W HA -0.129 4.531 4.660 -0.000 0.000 0.297 223 W C 1.415 177.968 176.519 0.056 0.000 1.213 223 W CA 1.212 58.541 57.345 -0.027 0.000 1.251 223 W CB -0.004 29.340 29.460 -0.194 0.000 1.136 223 W HN 0.469 nan 8.180 nan 0.000 0.526 224 I N 0.262 120.989 120.570 0.262 0.000 2.502 224 I HA -0.272 3.899 4.170 0.001 0.000 0.258 224 I C 0.387 176.593 176.117 0.149 0.000 1.172 224 I CA 1.084 62.490 61.300 0.177 0.000 1.430 224 I CB -0.244 37.874 38.000 0.196 0.000 1.086 224 I HN -0.222 nan 8.210 nan 0.000 0.440 225 F N 1.816 121.771 119.950 0.008 0.000 2.411 225 F HA 0.318 4.846 4.527 0.003 0.000 0.352 225 F C -0.335 175.451 175.800 -0.023 0.000 1.123 225 F CA -1.159 56.847 58.000 0.011 0.000 1.044 225 F CB 0.468 39.517 39.000 0.082 0.000 1.135 225 F HN -0.109 nan 8.300 nan 0.000 0.461 226 D N 6.151 126.201 120.400 -0.583 0.000 2.453 226 D HA 0.063 4.704 4.640 0.001 0.000 0.223 226 D C -0.450 175.363 176.300 -0.811 0.000 1.183 226 D CA -0.019 53.728 54.000 -0.423 0.000 0.933 226 D CB 0.394 40.993 40.800 -0.335 0.000 1.038 226 D HN 0.517 nan 8.370 nan 0.000 0.513 227 D N 0.619 120.724 120.400 -0.491 0.000 2.425 227 D HA 0.071 4.712 4.640 0.001 0.000 0.247 227 D C 0.239 176.080 176.300 -0.765 0.000 1.147 227 D CA -0.278 53.420 54.000 -0.503 0.000 0.879 227 D CB 1.179 42.015 40.800 0.059 0.000 1.179 227 D HN 0.182 nan 8.370 nan 0.000 0.456 228 S N 0.527 115.536 115.700 -1.152 0.000 2.704 228 S HA 0.221 4.692 4.470 0.001 0.000 0.296 228 S C 0.969 174.450 174.600 -1.865 0.000 1.138 228 S CA -0.786 56.559 58.200 -1.424 0.000 0.875 228 S CB 2.070 64.782 63.200 -0.814 0.000 1.151 228 S HN 0.581 nan 8.310 nan 0.000 0.500 229 E N 0.354 119.730 120.200 -1.373 0.000 2.169 229 E HA -0.303 4.048 4.350 0.001 0.000 0.202 229 E C 1.469 177.690 176.600 -0.631 0.000 1.016 229 E CA 1.940 57.818 56.400 -0.870 0.000 0.817 229 E CB -0.231 29.288 29.700 -0.303 0.000 0.736 229 E HN 0.694 nan 8.360 nan 0.000 0.462 230 E N 0.819 120.739 120.200 -0.466 0.000 2.118 230 E HA -0.191 4.160 4.350 0.001 0.000 0.195 230 E C 1.511 178.005 176.600 -0.176 0.000 0.992 230 E CA 1.824 58.082 56.400 -0.236 0.000 0.804 230 E CB -0.073 29.527 29.700 -0.167 0.000 0.741 230 E HN 0.393 nan 8.360 nan 0.000 0.458 231 D N -1.202 118.983 120.400 -0.358 0.000 2.162 231 D HA -0.114 4.527 4.640 0.001 0.000 0.205 231 D C 1.683 177.908 176.300 -0.125 0.000 0.964 231 D CA 0.541 54.404 54.000 -0.228 0.000 0.847 231 D CB -0.488 39.982 40.800 -0.549 0.000 0.988 231 D HN 0.323 nan 8.370 nan 0.000 0.480 232 W N 2.044 123.151 121.300 -0.322 0.000 2.342 232 W HA -0.033 4.627 4.660 0.000 0.000 0.297 232 W C 2.231 178.665 176.519 -0.142 0.000 1.213 232 W CA 0.199 57.341 57.345 -0.338 0.000 1.251 232 W CB -0.950 28.049 29.460 -0.767 0.000 1.136 232 W HN 0.067 nan 8.180 nan 0.000 0.526 233 K N 0.424 120.857 120.400 0.055 0.000 2.032 233 K HA -0.234 4.087 4.320 0.001 0.000 0.209 233 K C 2.083 178.816 176.600 0.221 0.000 1.048 233 K CA 2.025 58.442 56.287 0.217 0.000 0.927 233 K CB -0.229 32.366 32.500 0.157 0.000 0.712 233 K HN -0.216 nan 8.250 nan 0.000 0.441 234 K N 0.762 121.293 120.400 0.219 0.000 2.057 234 K HA -0.084 4.237 4.320 0.001 0.000 0.206 234 K C 1.883 178.660 176.600 0.295 0.000 1.050 234 K CA 1.492 57.934 56.287 0.258 0.000 0.935 234 K CB -0.635 32.069 32.500 0.339 0.000 0.715 234 K HN 0.167 nan 8.250 nan 0.000 0.439 235 C N 0.604 120.116 119.300 0.353 0.000 2.385 235 C HA -0.161 4.300 4.460 0.001 0.000 0.275 235 C C 2.505 177.640 174.990 0.241 0.000 1.207 235 C CA 1.049 60.252 59.018 0.310 0.000 1.760 235 C CB -1.119 26.782 27.740 0.268 0.000 2.051 235 C HN 0.492 nan 8.230 nan 0.000 0.467 236 L N 0.338 121.709 121.223 0.246 0.000 2.017 236 L HA -0.186 4.155 4.340 0.001 0.000 0.208 236 L C 2.703 179.676 176.870 0.172 0.000 1.073 236 L CA 1.743 56.711 54.840 0.212 0.000 0.745 236 L CB -1.071 41.135 42.059 0.245 0.000 0.894 236 L HN 0.500 nan 8.230 nan 0.000 0.432 237 E N 0.360 120.661 120.200 0.168 0.000 2.086 237 E HA -0.267 4.083 4.350 0.001 0.000 0.200 237 E C 2.310 178.983 176.600 0.121 0.000 1.012 237 E CA 1.302 57.781 56.400 0.130 0.000 0.812 237 E CB -0.281 29.489 29.700 0.118 0.000 0.743 237 E HN 0.487 nan 8.360 nan 0.000 0.453 238 L N 0.229 121.535 121.223 0.139 0.000 2.131 238 L HA -0.164 4.177 4.340 0.001 0.000 0.210 238 L C 0.858 177.814 176.870 0.143 0.000 1.092 238 L CA 0.784 55.700 54.840 0.126 0.000 0.759 238 L CB -0.184 41.961 42.059 0.144 0.000 0.903 238 L HN 0.199 nan 8.230 nan 0.000 0.435 239 Q N -0.379 119.518 119.800 0.161 0.000 2.502 239 Q HA -0.149 4.192 4.340 0.001 0.000 0.273 239 Q C 0.003 176.147 176.000 0.241 0.000 1.127 239 Q CA 0.699 56.611 55.803 0.181 0.000 0.952 239 Q CB -2.320 26.522 28.738 0.173 0.000 1.333 239 Q HN 0.471 nan 8.270 nan 0.000 0.494 240 V N -2.488 117.546 119.914 0.201 0.000 3.139 240 V HA 0.030 4.151 4.120 0.001 0.000 0.307 240 V C 1.291 177.499 176.094 0.190 0.000 1.095 240 V CA 0.640 63.055 62.300 0.193 0.000 1.160 240 V CB 0.810 32.734 31.823 0.167 0.000 1.003 240 V HN 0.133 nan 8.190 nan 0.000 0.489 241 D N 1.249 121.759 120.400 0.183 0.000 2.216 241 D HA 0.226 4.867 4.640 0.001 0.000 0.208 241 D C 0.170 176.517 176.300 0.077 0.000 0.960 241 D CA 1.054 55.135 54.000 0.135 0.000 0.861 241 D CB 0.414 41.302 40.800 0.146 0.000 0.985 241 D HN 0.465 nan 8.370 nan 0.000 0.493 242 L N 0.049 121.308 121.223 0.060 0.000 2.415 242 L HA 0.462 4.803 4.340 0.001 0.000 0.256 242 L C -0.805 176.088 176.870 0.038 0.000 1.010 242 L CA -0.573 54.273 54.840 0.011 0.000 0.826 242 L CB 2.919 44.920 42.059 -0.097 0.000 1.405 242 L HN -0.243 nan 8.230 nan 0.000 0.410 243 I N 0.884 121.461 120.570 0.012 0.000 2.468 243 I HA 0.244 4.415 4.170 0.001 0.000 0.285 243 I C -0.890 175.204 176.117 -0.037 0.000 1.039 243 I CA -0.412 60.896 61.300 0.013 0.000 1.074 243 I CB 1.914 39.909 38.000 -0.008 0.000 1.228 243 I HN 0.535 nan 8.210 nan 0.000 0.436 244 C N 5.791 125.050 119.300 -0.069 0.000 2.218 244 C HA 0.399 4.860 4.460 0.001 0.000 0.353 244 C C 0.852 175.721 174.990 -0.201 0.000 1.070 244 C CA -0.002 58.886 59.018 -0.217 0.000 1.497 244 C CB -1.002 26.465 27.740 -0.454 0.000 1.951 244 C HN 0.789 nan 8.230 nan 0.000 0.493 245 S N 4.001 119.649 115.700 -0.087 0.000 2.578 245 S HA 0.351 4.822 4.470 0.001 0.000 0.283 245 S C 1.077 175.671 174.600 -0.010 0.000 1.195 245 S CA -0.489 57.716 58.200 0.008 0.000 1.050 245 S CB 0.572 63.761 63.200 -0.017 0.000 1.012 245 S HN 0.852 nan 8.310 nan 0.000 0.511 246 N N 2.154 120.842 118.700 -0.019 0.000 2.412 246 N HA 0.074 4.815 4.740 0.001 0.000 0.184 246 N C -0.988 174.063 175.510 -0.765 0.000 1.101 246 N CA 0.616 53.430 53.050 -0.392 0.000 0.881 246 N CB 0.045 38.213 38.487 -0.531 0.000 0.969 246 N HN 0.611 nan 8.380 nan 0.000 0.459 247 Y N 0.080 120.347 120.300 -0.055 0.000 2.511 247 Y HA 0.310 4.860 4.550 0.000 0.000 0.356 247 Y C -1.691 174.150 175.900 -0.098 0.000 1.002 247 Y CA -1.860 56.211 58.100 -0.050 0.000 1.127 247 Y CB 1.477 40.010 38.460 0.121 0.000 1.137 247 Y HN -0.060 nan 8.280 nan 0.000 0.652 248 P HA -0.211 nan 4.420 nan 0.000 0.216 248 P C 1.381 178.705 177.300 0.040 0.000 1.150 248 P CA 1.717 64.732 63.100 -0.141 0.000 0.837 248 P CB 0.128 31.703 31.700 -0.207 0.000 0.786 249 F N 0.095 120.055 119.950 0.017 0.000 2.186 249 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 249 F C 2.759 178.583 175.800 0.040 0.000 1.090 249 F CA 0.572 58.586 58.000 0.023 0.000 1.307 249 F CB -1.215 37.808 39.000 0.038 0.000 1.019 249 F HN -0.013 nan 8.300 nan 0.000 0.489 250 G N 0.663 109.625 108.800 0.271 0.000 2.418 250 G HA2 -0.180 3.781 3.960 0.001 0.000 0.217 250 G HA3 -0.180 3.781 3.960 0.001 0.000 0.217 250 G C 0.787 175.659 174.900 -0.047 0.000 1.158 250 G CA 0.160 45.425 45.100 0.276 0.000 0.771 250 G HN 0.049 nan 8.290 nan 0.000 0.545 254 F N 2.995 122.964 119.950 0.031 0.000 2.026 254 F HA 0.054 4.582 4.527 0.001 0.000 0.296 254 F C 1.855 177.672 175.800 0.028 0.000 1.133 254 F CA 1.617 59.661 58.000 0.074 0.000 1.188 254 F CB -0.493 38.595 39.000 0.147 0.000 0.968 254 F HN -0.021 nan 8.300 nan 0.000 0.476 255 L N -0.549 120.661 121.223 -0.022 0.000 2.187 255 L HA -0.255 4.086 4.340 0.001 0.000 0.213 255 L C 2.568 179.360 176.870 -0.130 0.000 1.100 255 L CA 1.139 55.910 54.840 -0.115 0.000 0.765 255 L CB -1.132 40.927 42.059 0.000 0.000 0.904 255 L HN 0.194 nan 8.230 nan 0.000 0.437 256 S N 0.045 115.696 115.700 -0.082 0.000 2.393 256 S HA -0.199 4.272 4.470 0.001 0.000 0.234 256 S C 0.838 175.376 174.600 -0.104 0.000 1.064 256 S CA 1.637 59.797 58.200 -0.066 0.000 1.088 256 S CB -0.365 62.816 63.200 -0.032 0.000 0.939 256 S HN 0.548 nan 8.310 nan 0.000 0.448 257 N N 0.000 118.591 118.700 -0.181 0.000 1.763 257 N HA 0.000 4.741 4.740 0.001 0.000 0.220 257 N CA 0.000 52.937 53.050 -0.188 0.000 0.885 257 N CB 0.000 38.369 38.487 -0.197 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667