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 3f49_1_S DATA FIRST_RESID 1 DATA SEQUENCE AKcVSYGVAQ IKAPALHSQG YTGSNVKVAV LASGIDSSHP DLNVAGGASF DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVLAXXXXXX XXXVAPSASL YAVKVLGADG DATA SEQUENCE SGQASWIING IEWAIANNMD VINMSLGSPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNSGTSG SSSTVSYPAK YPSVIAVGAV DSSNQRAPFS SVGPELDVMA DATA SEQUENCE PGVSIcSTLP GGKYGALSGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTATKLGDS FYYGKGLINV EAAAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 K N 0.189 120.592 120.400 0.005 0.000 2.228 2 K HA 0.024 4.339 4.320 -0.008 0.000 0.202 2 K C 0.722 177.194 176.600 -0.214 0.000 1.051 2 K CA 1.011 57.235 56.287 -0.106 0.000 0.960 2 K CB -0.234 32.178 32.500 -0.148 0.000 0.743 2 K HN 0.675 nan 8.250 nan 0.000 0.458 3 c N 2.495 120.996 118.600 -0.164 0.000 2.347 3 c HA 0.297 4.862 4.570 -0.008 0.000 0.353 3 c C 0.471 174.537 174.090 -0.040 0.000 1.273 3 c CA -0.889 55.367 56.329 -0.122 0.000 1.861 3 c CB -0.132 42.375 42.510 -0.005 0.000 2.420 3 c HN 0.067 nan 8.230 nan 0.000 0.542 4 V N 6.252 126.150 119.914 -0.026 0.000 2.572 4 V HA 0.374 4.489 4.120 -0.008 0.000 0.291 4 V C 0.493 176.609 176.094 0.036 0.000 1.039 4 V CA 0.551 62.857 62.300 0.010 0.000 1.055 4 V CB 1.333 33.169 31.823 0.022 0.000 0.969 4 V HN 0.946 nan 8.190 nan 0.000 0.482 5 S N 3.015 118.735 115.700 0.033 0.000 2.547 5 S HA 0.445 4.910 4.470 -0.008 0.000 0.281 5 S C 0.335 174.948 174.600 0.022 0.000 1.118 5 S CA -0.714 57.499 58.200 0.021 0.000 0.947 5 S CB 1.159 64.325 63.200 -0.056 0.000 1.053 5 S HN 0.700 nan 8.310 nan 0.000 0.482 6 Y N 2.894 123.238 120.300 0.072 0.000 2.403 6 Y HA 0.187 4.732 4.550 -0.008 0.000 0.291 6 Y C 1.846 177.789 175.900 0.073 0.000 1.143 6 Y CA 1.306 59.442 58.100 0.060 0.000 1.257 6 Y CB -0.865 37.622 38.460 0.045 0.000 0.984 6 Y HN 0.620 nan 8.280 nan 0.000 0.550 7 G N 0.898 109.355 108.800 -0.572 0.000 2.432 7 G HA2 -0.189 3.766 3.960 -0.008 0.000 0.219 7 G HA3 -0.189 3.766 3.960 -0.008 0.000 0.219 7 G C 1.559 176.468 174.900 0.015 0.000 1.135 7 G CA 1.308 46.184 45.100 -0.373 0.000 0.767 7 G HN 0.400 nan 8.290 nan 0.000 0.550 8 V N 1.467 121.420 119.914 0.064 0.000 2.307 8 V HA -0.117 3.998 4.120 -0.008 0.000 0.245 8 V C 3.304 179.430 176.094 0.054 0.000 1.045 8 V CA 1.984 64.337 62.300 0.088 0.000 1.024 8 V CB -0.878 30.988 31.823 0.072 0.000 0.651 8 V HN 0.453 nan 8.190 nan 0.000 0.449 9 A N -0.692 122.163 122.820 0.060 0.000 1.902 9 A HA -0.309 4.006 4.320 -0.008 0.000 0.217 9 A C 2.254 179.874 177.584 0.060 0.000 1.181 9 A CA 2.094 54.164 52.037 0.055 0.000 0.623 9 A CB -0.578 18.469 19.000 0.078 0.000 0.818 9 A HN 0.600 nan 8.150 nan 0.000 0.443 10 Q N -0.051 119.803 119.800 0.090 0.000 2.170 10 Q HA -0.134 4.201 4.340 -0.008 0.000 0.203 10 Q C 1.715 177.746 176.000 0.051 0.000 0.976 10 Q CA 1.808 57.665 55.803 0.091 0.000 0.858 10 Q CB -0.349 28.477 28.738 0.147 0.000 0.907 10 Q HN 0.878 nan 8.270 nan 0.000 0.433 11 I N -3.387 117.208 120.570 0.042 0.000 3.793 11 I HA 0.165 4.330 4.170 -0.008 0.000 0.315 11 I C -0.222 175.909 176.117 0.023 0.000 1.275 11 I CA 0.026 61.348 61.300 0.037 0.000 1.214 11 I CB 0.196 38.232 38.000 0.060 0.000 1.018 11 I HN 0.019 nan 8.210 nan 0.000 0.439 12 K N 0.391 120.797 120.400 0.010 0.000 3.291 12 K HA -0.218 4.097 4.320 -0.008 0.000 0.290 12 K C 1.259 177.822 176.600 -0.062 0.000 1.235 12 K CA 0.464 56.743 56.287 -0.012 0.000 0.848 12 K CB -1.864 30.638 32.500 0.004 0.000 1.295 12 K HN 0.627 nan 8.250 nan 0.000 0.497 13 A N 0.575 123.334 122.820 -0.101 0.000 1.940 13 A HA -0.096 4.219 4.320 -0.008 0.000 0.219 13 A C -0.611 176.640 177.584 -0.555 0.000 1.176 13 A CA 1.458 53.333 52.037 -0.271 0.000 0.631 13 A CB -0.710 18.154 19.000 -0.225 0.000 0.814 13 A HN 0.270 nan 8.150 nan 0.000 0.446 14 P HA -0.110 nan 4.420 nan 0.000 0.219 14 P C 1.640 178.873 177.300 -0.111 0.000 1.146 14 P CA 1.640 64.602 63.100 -0.230 0.000 0.808 14 P CB -0.071 31.606 31.700 -0.038 0.000 0.779 15 A N -0.609 122.160 122.820 -0.084 0.000 1.902 15 A HA -0.181 4.134 4.320 -0.008 0.000 0.217 15 A C 2.188 179.782 177.584 0.017 0.000 1.181 15 A CA 1.462 53.490 52.037 -0.015 0.000 0.623 15 A CB -1.626 17.372 19.000 -0.004 0.000 0.818 15 A HN 0.136 nan 8.150 nan 0.000 0.443 16 L N -1.494 119.722 121.223 -0.012 0.000 2.056 16 L HA -0.194 4.141 4.340 -0.008 0.000 0.207 16 L C 2.540 179.526 176.870 0.194 0.000 1.078 16 L CA 1.581 56.487 54.840 0.110 0.000 0.749 16 L CB -0.662 41.451 42.059 0.090 0.000 0.901 16 L HN 0.568 nan 8.230 nan 0.000 0.433 17 H N -1.533 117.579 119.070 0.069 0.000 2.352 17 H HA -0.163 4.387 4.556 -0.009 0.000 0.299 17 H C 2.438 177.766 175.328 -0.000 0.000 1.097 17 H CA 1.193 57.259 56.048 0.030 0.000 1.311 17 H CB 0.042 29.817 29.762 0.021 0.000 1.377 17 H HN 0.264 nan 8.280 nan 0.000 0.504 18 S N 0.515 116.292 115.700 0.129 0.000 2.423 18 S HA -0.141 4.324 4.470 -0.008 0.000 0.231 18 S C 1.881 176.494 174.600 0.021 0.000 1.014 18 S CA 0.923 59.158 58.200 0.058 0.000 0.965 18 S CB -0.069 63.159 63.200 0.045 0.000 0.785 18 S HN 0.470 nan 8.310 nan 0.000 0.495 19 Q N -0.278 119.547 119.800 0.041 0.000 2.378 19 Q HA 0.153 4.488 4.340 -0.008 0.000 0.205 19 Q C 1.408 177.266 176.000 -0.236 0.000 0.954 19 Q CA 0.562 56.367 55.803 0.002 0.000 0.901 19 Q CB 0.157 29.016 28.738 0.202 0.000 0.981 19 Q HN 0.632 nan 8.270 nan 0.000 0.483 20 G N -0.236 108.432 108.800 -0.219 0.000 2.148 20 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.203 20 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.203 20 G C -0.650 173.983 174.900 -0.446 0.000 0.993 20 G CA -0.536 44.358 45.100 -0.343 0.000 0.661 20 G HN 0.219 nan 8.290 nan 0.000 0.518 21 Y N 1.222 121.538 120.300 0.026 0.000 2.335 21 Y HA 0.546 5.093 4.550 -0.005 0.000 0.339 21 Y C 1.355 177.307 175.900 0.088 0.000 0.987 21 Y CA 0.028 58.141 58.100 0.022 0.000 1.140 21 Y CB 1.934 40.389 38.460 -0.009 0.000 1.173 21 Y HN 0.235 nan 8.280 nan 0.000 0.486 22 T N -1.789 112.863 114.554 0.164 0.000 3.209 22 T HA 0.384 4.729 4.350 -0.008 0.000 0.295 22 T C 1.053 175.802 174.700 0.081 0.000 0.977 22 T CA -0.021 62.134 62.100 0.091 0.000 0.922 22 T CB -0.015 68.820 68.868 -0.055 0.000 1.152 22 T HN 1.019 nan 8.240 nan 0.000 0.527 23 G N 1.469 110.334 108.800 0.108 0.000 2.149 23 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.235 23 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.235 23 G C 0.051 174.987 174.900 0.060 0.000 1.018 23 G CA -0.121 45.027 45.100 0.079 0.000 0.728 23 G HN 0.699 nan 8.290 nan 0.000 0.508 24 S N -0.012 115.721 115.700 0.055 0.000 2.560 24 S HA 0.319 4.784 4.470 -0.008 0.000 0.284 24 S C 1.177 175.803 174.600 0.044 0.000 1.327 24 S CA 0.596 58.819 58.200 0.038 0.000 1.055 24 S CB 0.689 63.905 63.200 0.026 0.000 0.868 24 S HN 0.909 nan 8.310 nan 0.000 0.506 25 N N 0.192 118.919 118.700 0.044 0.000 2.758 25 N HA -0.169 4.566 4.740 -0.008 0.000 0.248 25 N C -1.202 174.344 175.510 0.060 0.000 1.076 25 N CA 0.000 53.081 53.050 0.050 0.000 0.696 25 N CB -0.768 37.741 38.487 0.037 0.000 0.979 25 N HN 0.311 nan 8.380 nan 0.000 0.550 26 V N 1.487 121.446 119.914 0.075 0.000 2.531 26 V HA 0.323 4.438 4.120 -0.008 0.000 0.301 26 V C -0.003 176.166 176.094 0.126 0.000 1.034 26 V CA -0.687 61.663 62.300 0.084 0.000 0.865 26 V CB 1.822 33.690 31.823 0.075 0.000 0.995 26 V HN 0.076 nan 8.190 nan 0.000 0.424 27 K N 3.648 124.128 120.400 0.133 0.000 2.262 27 K HA 0.634 4.949 4.320 -0.008 0.000 0.282 27 K C -1.037 175.673 176.600 0.184 0.000 1.066 27 K CA -0.447 55.969 56.287 0.214 0.000 0.901 27 K CB 1.825 34.368 32.500 0.072 0.000 1.089 27 K HN 0.447 nan 8.250 nan 0.000 0.476 28 V N 2.691 122.772 119.914 0.278 0.000 2.378 28 V HA 0.343 4.458 4.120 -0.008 0.000 0.288 28 V C -0.156 176.119 176.094 0.303 0.000 1.016 28 V CA -0.998 61.434 62.300 0.220 0.000 0.840 28 V CB 1.366 33.285 31.823 0.160 0.000 0.994 28 V HN 0.857 nan 8.190 nan 0.000 0.431 29 A N 4.969 127.939 122.820 0.250 0.000 2.320 29 A HA 0.681 4.996 4.320 -0.008 0.000 0.287 29 A C -0.288 177.421 177.584 0.209 0.000 1.181 29 A CA -0.344 51.869 52.037 0.294 0.000 0.831 29 A CB 0.731 19.906 19.000 0.291 0.000 1.102 29 A HN 0.697 nan 8.150 nan 0.000 0.513 30 V N 4.731 124.761 119.914 0.193 0.000 2.304 30 V HA 0.162 4.277 4.120 -0.008 0.000 0.269 30 V C -0.498 175.668 176.094 0.119 0.000 1.036 30 V CA -0.212 62.169 62.300 0.135 0.000 0.840 30 V CB 0.464 32.353 31.823 0.109 0.000 1.036 30 V HN 0.690 nan 8.190 nan 0.000 0.466 31 L N 5.598 126.892 121.223 0.120 0.000 2.312 31 L HA 0.713 5.048 4.340 -0.008 0.000 0.287 31 L C 0.491 177.420 176.870 0.099 0.000 1.091 31 L CA 0.964 55.871 54.840 0.112 0.000 0.846 31 L CB 0.363 42.495 42.059 0.122 0.000 1.219 31 L HN 0.827 nan 8.230 nan 0.000 0.439 32 A N 1.529 124.400 122.820 0.085 0.000 5.450 32 A HA 0.538 4.853 4.320 -0.008 0.000 0.198 32 A C 0.475 178.096 177.584 0.061 0.000 0.883 32 A CA 0.329 52.414 52.037 0.080 0.000 0.784 32 A CB 0.131 19.183 19.000 0.086 0.000 2.043 32 A HN 0.383 nan 8.150 nan 0.000 0.994 33 S N -0.262 115.468 115.700 0.050 0.000 2.597 33 S HA 0.509 4.974 4.470 -0.008 0.000 0.224 33 S C 0.915 175.512 174.600 -0.006 0.000 0.955 33 S CA 1.033 59.248 58.200 0.026 0.000 0.933 33 S CB -0.611 62.605 63.200 0.027 0.000 0.788 33 S HN 2.605 nan 8.310 nan 0.000 0.488 34 G N 0.731 109.523 108.800 -0.014 0.000 2.541 34 G HA2 0.034 3.989 3.960 -0.008 0.000 0.686 34 G HA3 0.034 3.989 3.960 -0.008 0.000 0.686 34 G C -1.208 173.700 174.900 0.013 0.000 1.286 34 G CA -0.743 44.332 45.100 -0.042 0.000 0.894 34 G HN 0.458 nan 8.290 nan 0.000 0.575 35 I N 0.325 120.918 120.570 0.037 0.000 2.499 35 I HA 0.273 4.438 4.170 -0.008 0.000 0.288 35 I C -0.786 175.386 176.117 0.092 0.000 1.048 35 I CA -0.768 60.573 61.300 0.068 0.000 1.062 35 I CB 2.096 40.146 38.000 0.083 0.000 1.238 35 I HN 0.552 nan 8.210 nan 0.000 0.426 36 D N 4.147 124.590 120.400 0.071 0.000 2.398 36 D HA 0.005 4.640 4.640 -0.008 0.000 0.250 36 D C 1.298 177.650 176.300 0.087 0.000 1.287 36 D CA 0.163 54.211 54.000 0.081 0.000 0.992 36 D CB 0.792 41.639 40.800 0.079 0.000 1.071 36 D HN 0.572 nan 8.370 nan 0.000 0.514 37 S N 1.429 117.182 115.700 0.089 0.000 2.515 37 S HA -0.156 4.309 4.470 -0.008 0.000 0.231 37 S C 1.754 176.358 174.600 0.006 0.000 0.987 37 S CA 0.697 58.913 58.200 0.025 0.000 0.936 37 S CB -0.279 62.885 63.200 -0.059 0.000 0.766 37 S HN 0.359 nan 8.310 nan 0.000 0.528 38 S N 0.261 115.976 115.700 0.025 0.000 2.527 38 S HA 0.011 4.476 4.470 -0.008 0.000 0.222 38 S C 0.763 175.367 174.600 0.007 0.000 0.985 38 S CA -0.347 57.854 58.200 0.000 0.000 0.921 38 S CB -0.882 62.311 63.200 -0.011 0.000 0.772 38 S HN 0.667 nan 8.310 nan 0.000 0.529 39 H N 3.738 122.780 119.070 -0.047 0.000 3.070 39 H HA 0.134 4.685 4.556 -0.008 0.000 0.313 39 H C -1.816 173.485 175.328 -0.045 0.000 0.997 39 H CA -1.051 54.959 56.048 -0.064 0.000 1.438 39 H CB 1.107 30.816 29.762 -0.088 0.000 1.455 39 H HN 0.110 nan 8.280 nan 0.000 0.575 40 P HA -0.129 nan 4.420 nan 0.000 0.219 40 P C 0.934 178.345 177.300 0.185 0.000 1.146 40 P CA 1.226 64.381 63.100 0.092 0.000 0.808 40 P CB 0.356 32.076 31.700 0.032 0.000 0.779 41 D N -1.550 119.085 120.400 0.392 0.000 2.349 41 D HA 0.079 4.714 4.640 -0.008 0.000 0.215 41 D C 0.163 176.480 176.300 0.028 0.000 1.016 41 D CA 0.325 54.438 54.000 0.190 0.000 0.870 41 D CB -0.013 40.913 40.800 0.210 0.000 0.917 41 D HN 0.103 nan 8.370 nan 0.000 0.524 42 L N 0.657 121.898 121.223 0.030 0.000 2.365 42 L HA 0.448 4.783 4.340 -0.008 0.000 0.273 42 L C -0.169 176.687 176.870 -0.023 0.000 1.000 42 L CA -0.711 54.108 54.840 -0.035 0.000 0.819 42 L CB 2.262 44.279 42.059 -0.070 0.000 1.284 42 L HN -0.256 nan 8.230 nan 0.000 0.418 43 N N 1.323 119.994 118.700 -0.049 0.000 2.362 43 N HA 0.624 5.359 4.740 -0.008 0.000 0.298 43 N C -1.392 174.055 175.510 -0.104 0.000 1.048 43 N CA -0.557 52.447 53.050 -0.076 0.000 0.858 43 N CB 2.942 41.386 38.487 -0.073 0.000 1.218 43 N HN 0.157 nan 8.380 nan 0.000 0.488 44 V N 1.586 121.409 119.914 -0.151 0.000 2.540 44 V HA 0.363 4.478 4.120 -0.008 0.000 0.302 44 V C 0.617 176.539 176.094 -0.286 0.000 1.035 44 V CA -0.418 61.771 62.300 -0.184 0.000 0.873 44 V CB 1.470 33.223 31.823 -0.118 0.000 0.992 44 V HN 0.875 nan 8.190 nan 0.000 0.428 45 A N 3.219 125.781 122.820 -0.430 0.000 2.132 45 A HA 0.707 5.022 4.320 -0.008 0.000 0.213 45 A C 0.994 178.377 177.584 -0.336 0.000 1.154 45 A CA 0.972 52.725 52.037 -0.473 0.000 0.753 45 A CB -0.012 18.590 19.000 -0.662 0.000 0.826 45 A HN 1.409 nan 8.150 nan 0.000 0.469 46 G N -3.672 104.995 108.800 -0.222 0.000 2.320 46 G HA2 0.597 4.552 3.960 -0.008 0.000 0.296 46 G HA3 0.597 4.552 3.960 -0.008 0.000 0.296 46 G C -0.382 174.881 174.900 0.606 0.000 1.306 46 G CA 0.062 45.366 45.100 0.340 0.000 0.836 46 G HN 1.582 nan 8.290 nan 0.000 0.517 47 G N -1.949 107.189 108.800 0.563 0.000 2.327 47 G HA2 0.775 4.730 3.960 -0.008 0.000 0.291 47 G HA3 0.775 4.730 3.960 -0.008 0.000 0.291 47 G C -1.067 173.502 174.900 -0.552 0.000 1.290 47 G CA 0.919 45.960 45.100 -0.099 0.000 0.857 47 G HN 2.475 nan 8.290 nan 0.000 0.520 48 A N -1.060 121.210 122.820 -0.915 0.000 2.594 48 A HA 0.898 5.213 4.320 -0.008 0.000 0.296 48 A C -0.577 176.438 177.584 -0.947 0.000 1.061 48 A CA 0.487 51.933 52.037 -0.986 0.000 0.689 48 A CB 1.441 19.626 19.000 -1.359 0.000 1.280 48 A HN 2.058 nan 8.150 nan 0.000 0.406 49 S N 0.145 115.277 115.700 -0.946 0.000 2.472 49 S HA 0.756 5.221 4.470 -0.008 0.000 0.303 49 S C -0.799 173.170 174.600 -1.051 0.000 1.099 49 S CA -0.341 57.387 58.200 -0.788 0.000 1.077 49 S CB 0.184 63.060 63.200 -0.540 0.000 1.031 49 S HN 0.631 nan 8.310 nan 0.000 0.487 50 F N 2.874 122.629 119.950 -0.325 0.000 2.683 50 F HA 0.349 4.872 4.527 -0.007 0.000 0.306 50 F C 0.017 175.350 175.800 -0.779 0.000 1.102 50 F CA -0.299 57.477 58.000 -0.373 0.000 1.244 50 F CB 0.809 39.703 39.000 -0.176 0.000 1.029 50 F HN 0.275 nan 8.300 nan 0.000 0.545 51 V N 2.807 122.324 119.914 -0.661 0.000 2.304 51 V HA 0.178 4.293 4.120 -0.008 0.000 0.269 51 V C -1.545 174.135 176.094 -0.691 0.000 1.036 51 V CA -1.316 60.367 62.300 -1.029 0.000 0.840 51 V CB 1.192 32.689 31.823 -0.543 0.000 1.036 51 V HN -0.032 nan 8.190 nan 0.000 0.466 52 P HA -0.123 nan 4.420 nan 0.000 0.219 52 P C 1.576 178.747 177.300 -0.215 0.000 1.146 52 P CA 1.316 64.218 63.100 -0.330 0.000 0.808 52 P CB 0.208 31.788 31.700 -0.201 0.000 0.779 53 S N -1.903 113.680 115.700 -0.195 0.000 2.562 53 S HA 0.049 4.514 4.470 -0.008 0.000 0.221 53 S C 0.620 175.152 174.600 -0.115 0.000 0.975 53 S CA 0.203 58.340 58.200 -0.105 0.000 0.918 53 S CB -0.498 62.679 63.200 -0.038 0.000 0.772 53 S HN 0.168 nan 8.310 nan 0.000 0.531 54 E N 1.573 121.670 120.200 -0.171 0.000 2.923 54 E HA 0.158 4.503 4.350 -0.008 0.000 0.266 54 E C -0.141 176.336 176.600 -0.205 0.000 1.157 54 E CA -0.072 56.236 56.400 -0.154 0.000 0.795 54 E CB 1.111 30.736 29.700 -0.126 0.000 1.454 54 E HN 0.493 nan 8.360 nan 0.000 0.386 55 T N -1.287 113.154 114.554 -0.188 0.000 3.118 55 T HA -0.027 4.318 4.350 -0.008 0.000 0.260 55 T C 0.696 175.245 174.700 -0.252 0.000 1.139 55 T CA 0.060 62.025 62.100 -0.226 0.000 1.085 55 T CB -0.089 68.673 68.868 -0.177 0.000 0.934 55 T HN 0.035 nan 8.240 nan 0.000 0.518 56 N N 2.432 120.999 118.700 -0.222 0.000 2.469 56 N HA 0.326 5.061 4.740 -0.008 0.000 0.253 56 N C -1.926 173.381 175.510 -0.337 0.000 0.970 56 N CA -2.694 50.210 53.050 -0.243 0.000 0.940 56 N CB 2.122 40.537 38.487 -0.119 0.000 1.128 56 N HN -0.055 nan 8.380 nan 0.000 0.503 57 P HA 0.010 nan 4.420 nan 0.000 0.233 57 P C 0.131 177.122 177.300 -0.515 0.000 1.167 57 P CA 0.704 63.414 63.100 -0.650 0.000 0.770 57 P CB 0.029 31.157 31.700 -0.954 0.000 0.837 58 F N 0.540 120.439 119.950 -0.086 0.000 2.660 58 F HA 0.245 4.766 4.527 -0.009 0.000 0.302 58 F C 1.413 177.186 175.800 -0.046 0.000 1.103 58 F CA -0.619 57.344 58.000 -0.062 0.000 1.340 58 F CB -0.481 38.483 39.000 -0.059 0.000 1.048 58 F HN 0.044 nan 8.300 nan 0.000 0.551 59 Q N -0.256 119.572 119.800 0.048 0.000 2.433 59 Q HA 0.550 4.885 4.340 -0.008 0.000 0.279 59 Q C -1.684 174.315 176.000 -0.001 0.000 1.105 59 Q CA -0.964 54.855 55.803 0.028 0.000 0.815 59 Q CB 2.870 31.613 28.738 0.008 0.000 1.403 59 Q HN -0.005 nan 8.270 nan 0.000 0.435 60 D N 0.587 120.995 120.400 0.012 0.000 2.602 60 D HA 0.252 4.887 4.640 -0.008 0.000 0.245 60 D C -0.761 175.548 176.300 0.015 0.000 1.325 60 D CA -0.462 53.546 54.000 0.013 0.000 0.952 60 D CB 1.033 41.855 40.800 0.036 0.000 1.317 60 D HN 0.623 nan 8.370 nan 0.000 0.577 61 N N 2.900 121.602 118.700 0.002 0.000 2.230 61 N HA -0.021 4.714 4.740 -0.008 0.000 0.202 61 N C 0.862 176.375 175.510 0.005 0.000 1.119 61 N CA -0.084 52.968 53.050 0.002 0.000 0.851 61 N CB 0.507 38.989 38.487 -0.008 0.000 0.990 61 N HN 0.505 nan 8.380 nan 0.000 0.497 62 N N 1.114 119.820 118.700 0.010 0.000 2.428 62 N HA -0.108 4.627 4.740 -0.008 0.000 0.181 62 N C 0.813 176.355 175.510 0.054 0.000 1.028 62 N CA 1.717 54.765 53.050 -0.004 0.000 0.877 62 N CB 0.442 38.909 38.487 -0.034 0.000 1.064 62 N HN 0.102 nan 8.380 nan 0.000 0.434 63 S N -1.658 114.105 115.700 0.105 0.000 1.732 63 S HA -0.138 4.327 4.470 -0.008 0.000 0.248 63 S C 0.845 175.582 174.600 0.228 0.000 1.076 63 S CA 0.697 58.990 58.200 0.154 0.000 1.222 63 S CB -1.976 61.308 63.200 0.140 0.000 1.485 63 S HN 0.425 nan 8.310 nan 0.000 0.552 64 H N 1.998 121.074 119.070 0.010 0.000 2.395 64 H HA 0.361 4.912 4.556 -0.009 0.000 0.299 64 H C 2.470 177.835 175.328 0.062 0.000 1.070 64 H CA 1.951 58.009 56.048 0.017 0.000 1.356 64 H CB -0.969 28.782 29.762 -0.017 0.000 1.401 64 H HN 0.645 nan 8.280 nan 0.000 0.524 65 G N -0.507 108.392 108.800 0.166 0.000 2.418 65 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.217 65 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.217 65 G C 1.736 176.685 174.900 0.082 0.000 1.158 65 G CA 1.490 46.654 45.100 0.107 0.000 0.771 65 G HN 0.382 nan 8.290 nan 0.000 0.545 66 T N -0.395 114.205 114.554 0.077 0.000 2.821 66 T HA -0.101 4.244 4.350 -0.008 0.000 0.267 66 T C 2.007 176.713 174.700 0.011 0.000 1.046 66 T CA 1.177 63.295 62.100 0.031 0.000 1.139 66 T CB -0.352 68.535 68.868 0.033 0.000 0.871 66 T HN 0.403 nan 8.240 nan 0.000 0.454 67 H N 0.584 119.625 119.070 -0.049 0.000 2.326 67 H HA -0.014 4.537 4.556 -0.009 0.000 0.301 67 H C 2.279 177.564 175.328 -0.071 0.000 1.081 67 H CA 1.342 57.342 56.048 -0.081 0.000 1.334 67 H CB -0.232 29.459 29.762 -0.119 0.000 1.385 67 H HN 0.146 nan 8.280 nan 0.000 0.504 68 V N 1.360 121.340 119.914 0.110 0.000 2.295 68 V HA -0.283 3.832 4.120 -0.008 0.000 0.246 68 V C 3.044 179.131 176.094 -0.012 0.000 1.049 68 V CA 1.586 63.921 62.300 0.058 0.000 1.024 68 V CB -1.211 30.667 31.823 0.093 0.000 0.648 68 V HN 0.557 nan 8.190 nan 0.000 0.447 69 A N 0.582 123.398 122.820 -0.007 0.000 1.892 69 A HA -0.190 4.125 4.320 -0.008 0.000 0.218 69 A C 2.444 179.977 177.584 -0.083 0.000 1.188 69 A CA 2.263 54.283 52.037 -0.028 0.000 0.631 69 A CB -1.389 17.599 19.000 -0.020 0.000 0.822 69 A HN 0.551 nan 8.150 nan 0.000 0.447 70 G N -1.557 107.157 108.800 -0.143 0.000 2.422 70 G HA2 -0.145 3.810 3.960 -0.008 0.000 0.218 70 G HA3 -0.145 3.810 3.960 -0.008 0.000 0.218 70 G C 1.553 176.345 174.900 -0.180 0.000 1.146 70 G CA 1.657 46.646 45.100 -0.186 0.000 0.769 70 G HN 0.450 nan 8.290 nan 0.000 0.547 71 T N 0.824 115.250 114.554 -0.214 0.000 2.777 71 T HA -0.098 4.247 4.350 -0.008 0.000 0.266 71 T C 2.584 177.161 174.700 -0.204 0.000 1.040 71 T CA 1.155 63.097 62.100 -0.264 0.000 1.141 71 T CB -0.253 68.415 68.868 -0.333 0.000 0.868 71 T HN 0.068 nan 8.240 nan 0.000 0.444 72 V N 1.504 121.344 119.914 -0.123 0.000 2.282 72 V HA -0.145 3.970 4.120 -0.008 0.000 0.249 72 V C 2.454 178.524 176.094 -0.041 0.000 1.057 72 V CA 1.378 63.643 62.300 -0.058 0.000 1.032 72 V CB -0.628 31.190 31.823 -0.008 0.000 0.645 72 V HN 0.320 nan 8.190 nan 0.000 0.447 73 L N -0.300 120.891 121.223 -0.054 0.000 2.093 73 L HA 0.146 4.481 4.340 -0.008 0.000 0.208 73 L C 1.709 178.553 176.870 -0.043 0.000 1.085 73 L CA 1.266 56.079 54.840 -0.045 0.000 0.755 73 L CB -1.442 40.582 42.059 -0.057 0.000 0.904 73 L HN 0.343 nan 8.230 nan 0.000 0.435 85 A N 0.908 123.791 122.820 0.105 0.000 2.842 85 A HA 0.741 5.056 4.320 -0.008 0.000 0.339 85 A C -1.956 175.636 177.584 0.013 0.000 1.177 85 A CA -1.056 51.036 52.037 0.093 0.000 0.797 85 A CB 0.726 19.774 19.000 0.081 0.000 1.094 85 A HN 0.241 nan 8.150 nan 0.000 0.474 86 P HA -0.100 nan 4.420 nan 0.000 0.221 86 P C 1.165 178.434 177.300 -0.053 0.000 1.145 86 P CA 1.462 64.511 63.100 -0.085 0.000 0.795 86 P CB 0.386 31.982 31.700 -0.173 0.000 0.775 87 S N -1.649 114.032 115.700 -0.032 0.000 2.540 87 S HA 0.330 4.795 4.470 -0.008 0.000 0.218 87 S C 0.950 175.556 174.600 0.010 0.000 0.977 87 S CA -0.297 57.895 58.200 -0.014 0.000 0.918 87 S CB -0.249 62.945 63.200 -0.010 0.000 0.806 87 S HN 0.138 nan 8.310 nan 0.000 0.496 88 A N 1.706 124.539 122.820 0.022 0.000 2.466 88 A HA 0.438 4.753 4.320 -0.008 0.000 0.238 88 A C 0.332 177.941 177.584 0.043 0.000 1.074 88 A CA 0.007 52.072 52.037 0.048 0.000 0.774 88 A CB 0.182 19.216 19.000 0.058 0.000 1.015 88 A HN 0.249 nan 8.150 nan 0.000 0.498 89 S N 1.283 117.033 115.700 0.084 0.000 2.422 89 S HA 0.444 4.909 4.470 -0.008 0.000 0.298 89 S C -0.476 174.176 174.600 0.085 0.000 1.118 89 S CA -0.425 57.811 58.200 0.059 0.000 1.083 89 S CB 0.220 63.511 63.200 0.151 0.000 0.971 89 S HN 0.464 nan 8.310 nan 0.000 0.478 90 L N 3.917 125.109 121.223 -0.052 0.000 2.312 90 L HA 0.482 4.817 4.340 -0.008 0.000 0.281 90 L C -0.752 176.029 176.870 -0.147 0.000 1.070 90 L CA -0.235 54.613 54.840 0.014 0.000 0.805 90 L CB -0.003 42.053 42.059 -0.004 0.000 1.174 90 L HN 0.554 nan 8.230 nan 0.000 0.434 91 Y N 1.254 121.654 120.300 0.165 0.000 2.376 91 Y HA 0.650 5.197 4.550 -0.005 0.000 0.340 91 Y C 0.246 176.235 175.900 0.149 0.000 0.965 91 Y CA -1.080 57.157 58.100 0.228 0.000 1.078 91 Y CB 1.805 40.493 38.460 0.381 0.000 1.193 91 Y HN 0.622 nan 8.280 nan 0.000 0.452 92 A N 3.457 126.406 122.820 0.216 0.000 2.316 92 A HA 0.619 4.934 4.320 -0.008 0.000 0.311 92 A C -0.992 176.517 177.584 -0.126 0.000 1.339 92 A CA -0.515 51.560 52.037 0.064 0.000 0.960 92 A CB -0.299 18.750 19.000 0.082 0.000 1.152 92 A HN 0.526 nan 8.150 nan 0.000 0.547 93 V N 4.109 123.979 119.914 -0.074 0.000 2.293 93 V HA 0.233 4.348 4.120 -0.008 0.000 0.275 93 V C 0.372 176.435 176.094 -0.052 0.000 1.021 93 V CA -0.565 61.652 62.300 -0.139 0.000 0.815 93 V CB 0.959 32.782 31.823 0.000 0.000 1.025 93 V HN 0.853 nan 8.190 nan 0.000 0.448 94 K N 3.657 123.973 120.400 -0.141 0.000 2.284 94 K HA 0.376 4.691 4.320 -0.008 0.000 0.287 94 K C 0.548 177.171 176.600 0.038 0.000 1.081 94 K CA -0.146 56.090 56.287 -0.085 0.000 0.910 94 K CB 1.095 33.474 32.500 -0.202 0.000 1.088 94 K HN 0.652 nan 8.250 nan 0.000 0.478 95 V N 2.349 122.339 119.914 0.126 0.000 3.398 95 V HA 0.315 4.430 4.120 -0.008 0.000 0.298 95 V C -0.147 176.147 176.094 0.334 0.000 1.496 95 V CA -0.429 62.026 62.300 0.258 0.000 1.044 95 V CB -0.121 31.845 31.823 0.237 0.000 0.880 95 V HN 0.449 nan 8.190 nan 0.000 0.443 96 L N 1.224 122.574 121.223 0.212 0.000 2.354 96 L HA 0.909 5.244 4.340 -0.008 0.000 0.269 96 L C 0.815 177.777 176.870 0.154 0.000 1.005 96 L CA -0.347 54.618 54.840 0.207 0.000 0.819 96 L CB 1.734 43.858 42.059 0.109 0.000 1.311 96 L HN 0.205 nan 8.230 nan 0.000 0.423 97 G N 0.193 109.106 108.800 0.188 0.000 2.563 97 G HA2 0.410 4.365 3.960 -0.008 0.000 0.283 97 G HA3 0.410 4.365 3.960 -0.008 0.000 0.283 97 G C 0.942 175.866 174.900 0.040 0.000 1.309 97 G CA 0.155 45.316 45.100 0.102 0.000 1.022 97 G HN 0.803 nan 8.290 nan 0.000 0.501 98 A N -0.250 122.580 122.820 0.017 0.000 1.986 98 A HA -0.106 4.209 4.320 -0.008 0.000 0.220 98 A C 1.829 179.400 177.584 -0.022 0.000 1.171 98 A CA 2.344 54.378 52.037 -0.005 0.000 0.640 98 A CB -0.453 18.543 19.000 -0.006 0.000 0.811 98 A HN 0.645 nan 8.150 nan 0.000 0.451 99 D N -2.399 117.995 120.400 -0.010 0.000 2.328 99 D HA 0.298 4.933 4.640 -0.008 0.000 0.226 99 D C 1.120 177.388 176.300 -0.053 0.000 1.066 99 D CA 0.808 54.789 54.000 -0.032 0.000 0.861 99 D CB -0.642 40.149 40.800 -0.015 0.000 0.912 99 D HN 0.774 nan 8.370 nan 0.000 0.521 100 G N -0.049 108.724 108.800 -0.045 0.000 2.159 100 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.256 100 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.256 100 G C 0.319 175.208 174.900 -0.018 0.000 0.977 100 G CA 0.500 45.564 45.100 -0.060 0.000 0.652 100 G HN 0.877 nan 8.290 nan 0.000 0.531 101 S N -0.811 114.893 115.700 0.006 0.000 2.638 101 S HA 0.915 5.380 4.470 -0.008 0.000 0.298 101 S C 0.076 174.703 174.600 0.044 0.000 1.111 101 S CA 0.163 58.364 58.200 0.001 0.000 1.027 101 S CB 2.749 65.933 63.200 -0.028 0.000 1.064 101 S HN 1.885 nan 8.310 nan 0.000 0.525 102 G N 0.668 109.439 108.800 -0.049 0.000 2.742 102 G HA2 0.454 4.409 3.960 -0.008 0.000 0.296 102 G HA3 0.454 4.409 3.960 -0.008 0.000 0.296 102 G C -1.464 173.114 174.900 -0.535 0.000 1.436 102 G CA -0.903 44.107 45.100 -0.150 0.000 0.928 102 G HN 0.723 nan 8.290 nan 0.000 0.520 103 Q N 0.532 119.510 119.800 -1.369 0.000 2.392 103 Q HA 0.341 4.676 4.340 -0.008 0.000 0.262 103 Q C 1.543 177.175 176.000 -0.614 0.000 1.003 103 Q CA 0.185 55.347 55.803 -1.068 0.000 0.888 103 Q CB 1.705 29.597 28.738 -1.410 0.000 1.260 103 Q HN 0.706 nan 8.270 nan 0.000 0.435 104 A N 2.172 124.782 122.820 -0.350 0.000 1.917 104 A HA -0.260 4.055 4.320 -0.008 0.000 0.219 104 A C 2.216 179.734 177.584 -0.111 0.000 1.182 104 A CA 2.340 54.273 52.037 -0.174 0.000 0.633 104 A CB -0.777 18.145 19.000 -0.130 0.000 0.819 104 A HN 0.861 nan 8.150 nan 0.000 0.448 105 S N -1.535 114.089 115.700 -0.126 0.000 2.402 105 S HA -0.176 4.289 4.470 -0.008 0.000 0.229 105 S C 1.714 176.391 174.600 0.127 0.000 1.021 105 S CA 1.171 59.372 58.200 0.001 0.000 0.974 105 S CB -0.671 62.555 63.200 0.043 0.000 0.800 105 S HN 0.678 nan 8.310 nan 0.000 0.484 106 W N 1.764 123.051 121.300 -0.021 0.000 2.381 106 W HA 0.215 4.869 4.660 -0.010 0.000 0.301 106 W C 2.169 178.649 176.519 -0.065 0.000 1.205 106 W CA -0.667 56.672 57.345 -0.010 0.000 1.285 106 W CB -1.335 28.161 29.460 0.060 0.000 1.133 106 W HN 0.330 nan 8.180 nan 0.000 0.521 107 I N 0.064 120.742 120.570 0.180 0.000 2.179 107 I HA -0.319 3.846 4.170 -0.008 0.000 0.242 107 I C 2.265 178.393 176.117 0.019 0.000 1.088 107 I CA 1.475 62.832 61.300 0.095 0.000 1.357 107 I CB -0.680 37.365 38.000 0.075 0.000 1.051 107 I HN -0.183 nan 8.210 nan 0.000 0.409 108 I N 0.838 121.406 120.570 -0.003 0.000 2.226 108 I HA -0.296 3.869 4.170 -0.008 0.000 0.245 108 I C 2.161 178.206 176.117 -0.121 0.000 1.100 108 I CA 1.232 62.509 61.300 -0.038 0.000 1.374 108 I CB -0.568 37.414 38.000 -0.029 0.000 1.057 108 I HN 0.298 nan 8.210 nan 0.000 0.413 109 N N 1.167 119.732 118.700 -0.225 0.000 2.149 109 N HA -0.136 4.599 4.740 -0.008 0.000 0.188 109 N C 1.924 176.965 175.510 -0.781 0.000 1.019 109 N CA 1.657 54.378 53.050 -0.549 0.000 0.857 109 N CB -0.826 37.161 38.487 -0.833 0.000 0.997 109 N HN 0.448 nan 8.380 nan 0.000 0.426 110 G N 0.972 109.428 108.800 -0.573 0.000 2.408 110 G HA2 -0.121 3.834 3.960 -0.008 0.000 0.217 110 G HA3 -0.121 3.834 3.960 -0.008 0.000 0.217 110 G C 1.676 176.621 174.900 0.075 0.000 1.150 110 G CA 0.267 45.265 45.100 -0.171 0.000 0.776 110 G HN 0.256 nan 8.290 nan 0.000 0.542 111 I N 0.732 121.315 120.570 0.023 0.000 2.179 111 I HA -0.147 4.018 4.170 -0.008 0.000 0.242 111 I C 2.755 178.906 176.117 0.055 0.000 1.088 111 I CA 1.172 62.509 61.300 0.062 0.000 1.357 111 I CB -0.205 37.816 38.000 0.035 0.000 1.051 111 I HN 0.209 nan 8.210 nan 0.000 0.409 112 E N -0.063 120.140 120.200 0.004 0.000 2.085 112 E HA -0.293 4.051 4.350 -0.008 0.000 0.194 112 E C 1.933 178.570 176.600 0.061 0.000 0.994 112 E CA 1.706 58.109 56.400 0.005 0.000 0.801 112 E CB -0.386 29.297 29.700 -0.029 0.000 0.743 112 E HN 0.617 nan 8.360 nan 0.000 0.453 113 W N 1.819 123.084 121.300 -0.058 0.000 2.335 113 W HA -0.226 4.431 4.660 -0.005 0.000 0.311 113 W C 2.528 179.064 176.519 0.027 0.000 1.213 113 W CA 2.424 59.799 57.345 0.051 0.000 1.274 113 W CB -0.229 29.365 29.460 0.222 0.000 1.148 113 W HN 0.050 nan 8.180 nan 0.000 0.498 114 A N 0.211 123.213 122.820 0.304 0.000 1.933 114 A HA -0.183 4.132 4.320 -0.008 0.000 0.218 114 A C 1.959 179.475 177.584 -0.113 0.000 1.175 114 A CA 1.965 54.068 52.037 0.111 0.000 0.628 114 A CB -0.987 18.144 19.000 0.218 0.000 0.814 114 A HN 0.411 nan 8.150 nan 0.000 0.444 115 I N -0.245 120.287 120.570 -0.064 0.000 2.179 115 I HA -0.269 3.896 4.170 -0.008 0.000 0.242 115 I C 2.931 178.954 176.117 -0.156 0.000 1.088 115 I CA 1.152 62.400 61.300 -0.088 0.000 1.357 115 I CB -0.355 37.616 38.000 -0.048 0.000 1.051 115 I HN 0.336 nan 8.210 nan 0.000 0.409 116 A N 0.293 122.997 122.820 -0.192 0.000 2.019 116 A HA -0.148 4.167 4.320 -0.008 0.000 0.219 116 A C 1.814 179.204 177.584 -0.323 0.000 1.164 116 A CA 1.507 53.412 52.037 -0.220 0.000 0.644 116 A CB -0.520 18.368 19.000 -0.188 0.000 0.805 116 A HN 0.471 nan 8.150 nan 0.000 0.449 117 N N -0.115 118.277 118.700 -0.513 0.000 2.235 117 N HA 0.027 4.762 4.740 -0.008 0.000 0.209 117 N C -0.720 174.535 175.510 -0.424 0.000 1.122 117 N CA 0.261 52.953 53.050 -0.596 0.000 0.845 117 N CB -0.089 37.700 38.487 -1.163 0.000 1.004 117 N HN 0.564 nan 8.380 nan 0.000 0.499 118 N N 0.522 119.049 118.700 -0.288 0.000 2.740 118 N HA -0.144 4.591 4.740 -0.008 0.000 0.248 118 N C -0.521 174.881 175.510 -0.180 0.000 1.062 118 N CA 0.294 53.233 53.050 -0.184 0.000 0.704 118 N CB -0.633 37.770 38.487 -0.140 0.000 0.968 118 N HN 0.183 nan 8.380 nan 0.000 0.547 119 M N 0.407 119.889 119.600 -0.198 0.000 2.252 119 M HA 0.000 4.475 4.480 -0.008 0.000 0.333 119 M C 1.332 177.605 176.300 -0.045 0.000 1.111 119 M CA 0.778 55.999 55.300 -0.133 0.000 1.140 119 M CB 0.263 32.820 32.600 -0.072 0.000 1.538 119 M HN 0.136 nan 8.290 nan 0.000 0.448 120 D N 1.078 121.476 120.400 -0.003 0.000 2.240 120 D HA 0.096 4.731 4.640 -0.008 0.000 0.206 120 D C 0.068 176.397 176.300 0.049 0.000 0.963 120 D CA 0.978 54.995 54.000 0.028 0.000 0.863 120 D CB 0.651 41.479 40.800 0.046 0.000 0.973 120 D HN 0.290 nan 8.370 nan 0.000 0.501 121 V N 1.346 121.298 119.914 0.063 0.000 2.760 121 V HA 0.372 4.487 4.120 -0.008 0.000 0.309 121 V C -0.453 175.696 176.094 0.091 0.000 1.077 121 V CA -0.736 61.611 62.300 0.078 0.000 0.910 121 V CB 2.933 34.809 31.823 0.088 0.000 1.008 121 V HN -0.122 nan 8.190 nan 0.000 0.424 122 I N 3.411 124.035 120.570 0.090 0.000 2.378 122 I HA 0.431 4.596 4.170 -0.008 0.000 0.291 122 I C -0.368 175.810 176.117 0.101 0.000 0.992 122 I CA -0.347 61.016 61.300 0.106 0.000 1.154 122 I CB 1.765 39.825 38.000 0.099 0.000 1.315 122 I HN 0.686 nan 8.210 nan 0.000 0.448 123 N N 7.117 125.883 118.700 0.110 0.000 2.446 123 N HA 0.489 5.224 4.740 -0.008 0.000 0.265 123 N C -1.159 174.412 175.510 0.102 0.000 0.975 123 N CA -0.461 52.649 53.050 0.099 0.000 0.928 123 N CB 1.017 39.561 38.487 0.095 0.000 1.160 123 N HN 0.491 nan 8.380 nan 0.000 0.495 124 M N 2.773 122.429 119.600 0.094 0.000 2.103 124 M HA 0.193 4.668 4.480 -0.008 0.000 0.350 124 M C -0.298 176.053 176.300 0.086 0.000 1.100 124 M CA -0.615 54.741 55.300 0.093 0.000 1.042 124 M CB 1.133 33.788 32.600 0.093 0.000 1.368 124 M HN 0.580 nan 8.290 nan 0.000 0.404 125 S N 4.920 120.674 115.700 0.090 0.000 3.489 125 S HA 0.632 5.097 4.470 -0.008 0.000 0.227 125 S C -0.612 174.038 174.600 0.083 0.000 1.360 125 S CA -0.722 57.533 58.200 0.091 0.000 0.934 125 S CB -0.643 62.620 63.200 0.105 0.000 1.410 125 S HN 0.607 nan 8.310 nan 0.000 0.483 126 L N -2.224 119.041 121.223 0.070 0.000 2.869 126 L HA 1.038 5.373 4.340 -0.008 0.000 0.265 126 L C -0.615 176.283 176.870 0.048 0.000 1.011 126 L CA -0.629 54.245 54.840 0.057 0.000 0.913 126 L CB 0.896 42.995 42.059 0.065 0.000 1.490 126 L HN 0.502 nan 8.230 nan 0.000 0.410 127 G N -0.063 108.759 108.800 0.037 0.000 2.657 127 G HA2 0.588 4.543 3.960 -0.008 0.000 0.303 127 G HA3 0.588 4.543 3.960 -0.008 0.000 0.303 127 G C -1.633 173.288 174.900 0.036 0.000 1.457 127 G CA -0.323 44.798 45.100 0.035 0.000 0.982 127 G HN 0.712 nan 8.290 nan 0.000 0.583 128 S N 2.266 118.006 115.700 0.066 0.000 2.607 128 S HA 0.714 5.179 4.470 -0.008 0.000 0.303 128 S C -1.434 173.245 174.600 0.131 0.000 1.086 128 S CA -1.337 56.900 58.200 0.062 0.000 0.995 128 S CB 2.755 65.972 63.200 0.028 0.000 1.084 128 S HN 0.531 nan 8.310 nan 0.000 0.507 129 P HA 0.044 nan 4.420 nan 0.000 0.223 129 P C -0.017 177.419 177.300 0.227 0.000 1.151 129 P CA 0.655 63.834 63.100 0.133 0.000 0.787 129 P CB 0.208 31.942 31.700 0.055 0.000 0.788 130 S N -1.171 114.560 115.700 0.052 0.000 2.536 130 S HA 0.645 5.110 4.470 -0.008 0.000 0.298 130 S C 0.438 174.708 174.600 -0.550 0.000 1.083 130 S CA -0.507 57.518 58.200 -0.291 0.000 0.995 130 S CB 2.185 65.266 63.200 -0.197 0.000 1.058 130 S HN 0.123 nan 8.310 nan 0.000 0.488 131 G N 1.033 109.121 108.800 -1.188 0.000 3.099 131 G HA2 0.806 4.761 3.960 -0.008 0.000 0.151 131 G HA3 0.806 4.761 3.960 -0.008 0.000 0.151 131 G C -0.657 174.079 174.900 -0.274 0.000 1.265 131 G CA -0.228 44.530 45.100 -0.570 0.000 0.981 131 G HN 1.236 nan 8.290 nan 0.000 0.601 132 S N -3.122 112.539 115.700 -0.065 0.000 2.597 132 S HA 0.543 5.008 4.470 -0.008 0.000 0.274 132 S C 0.728 175.302 174.600 -0.043 0.000 1.132 132 S CA 0.570 58.733 58.200 -0.062 0.000 0.835 132 S CB 1.074 64.234 63.200 -0.066 0.000 1.092 132 S HN 1.685 nan 8.310 nan 0.000 0.457 133 A N 1.567 124.351 122.820 -0.060 0.000 1.908 133 A HA 0.202 4.517 4.320 -0.008 0.000 0.218 133 A C 2.304 179.825 177.584 -0.105 0.000 1.181 133 A CA 2.400 54.386 52.037 -0.084 0.000 0.627 133 A CB -1.562 17.402 19.000 -0.059 0.000 0.818 133 A HN 1.773 nan 8.150 nan 0.000 0.445 134 A N -0.750 122.025 122.820 -0.075 0.000 1.930 134 A HA 0.028 4.343 4.320 -0.008 0.000 0.217 134 A C 2.123 179.664 177.584 -0.073 0.000 1.175 134 A CA 1.646 53.643 52.037 -0.067 0.000 0.627 134 A CB -0.542 18.430 19.000 -0.046 0.000 0.815 134 A HN 0.706 nan 8.150 nan 0.000 0.443 135 L N -0.010 121.180 121.223 -0.055 0.000 2.056 135 L HA -0.090 4.245 4.340 -0.008 0.000 0.207 135 L C 2.260 179.058 176.870 -0.121 0.000 1.078 135 L CA 2.617 57.452 54.840 -0.010 0.000 0.749 135 L CB -0.552 41.573 42.059 0.109 0.000 0.901 135 L HN 0.433 nan 8.230 nan 0.000 0.433 136 K N -0.644 119.515 120.400 -0.401 0.000 2.057 136 K HA -0.165 4.150 4.320 -0.008 0.000 0.207 136 K C 1.987 178.378 176.600 -0.349 0.000 1.049 136 K CA 1.332 57.144 56.287 -0.793 0.000 0.931 136 K CB -0.253 31.604 32.500 -1.071 0.000 0.714 136 K HN 0.460 nan 8.250 nan 0.000 0.440 137 A N 0.863 123.552 122.820 -0.218 0.000 1.933 137 A HA -0.101 4.214 4.320 -0.008 0.000 0.218 137 A C 2.271 179.800 177.584 -0.091 0.000 1.175 137 A CA 1.827 53.786 52.037 -0.129 0.000 0.628 137 A CB -0.684 18.260 19.000 -0.093 0.000 0.814 137 A HN 0.487 nan 8.150 nan 0.000 0.444 138 A N -0.079 122.695 122.820 -0.077 0.000 1.872 138 A HA 0.041 4.356 4.320 -0.008 0.000 0.214 138 A C 2.310 179.879 177.584 -0.024 0.000 1.187 138 A CA 2.022 54.035 52.037 -0.040 0.000 0.614 138 A CB -1.173 17.812 19.000 -0.024 0.000 0.826 138 A HN 1.064 nan 8.150 nan 0.000 0.442 139 V N -1.638 118.262 119.914 -0.023 0.000 2.427 139 V HA -0.178 3.937 4.120 -0.008 0.000 0.248 139 V C 1.771 177.861 176.094 -0.006 0.000 1.051 139 V CA 2.264 64.572 62.300 0.013 0.000 1.048 139 V CB -1.071 30.795 31.823 0.072 0.000 0.666 139 V HN 0.346 nan 8.190 nan 0.000 0.456 140 D N 0.758 121.130 120.400 -0.047 0.000 2.123 140 D HA -0.157 4.478 4.640 -0.008 0.000 0.196 140 D C 2.073 178.356 176.300 -0.028 0.000 0.992 140 D CA 1.894 55.869 54.000 -0.042 0.000 0.833 140 D CB -0.275 40.481 40.800 -0.073 0.000 0.954 140 D HN 0.470 nan 8.370 nan 0.000 0.455 141 K N 1.015 121.396 120.400 -0.032 0.000 2.057 141 K HA -0.013 4.302 4.320 -0.008 0.000 0.207 141 K C 1.826 178.417 176.600 -0.015 0.000 1.049 141 K CA 1.423 57.695 56.287 -0.025 0.000 0.931 141 K CB -0.579 31.904 32.500 -0.028 0.000 0.714 141 K HN 0.025 nan 8.250 nan 0.000 0.440 142 A N 0.036 122.852 122.820 -0.007 0.000 1.883 142 A HA -0.134 4.181 4.320 -0.008 0.000 0.217 142 A C 2.341 179.928 177.584 0.006 0.000 1.186 142 A CA 2.014 54.053 52.037 0.002 0.000 0.624 142 A CB -0.864 18.147 19.000 0.018 0.000 0.822 142 A HN 0.128 nan 8.150 nan 0.000 0.444 143 V N -0.225 119.694 119.914 0.008 0.000 2.358 143 V HA -0.224 3.891 4.120 -0.008 0.000 0.246 143 V C 3.040 179.136 176.094 0.003 0.000 1.047 143 V CA 1.844 64.150 62.300 0.011 0.000 1.035 143 V CB -1.206 30.625 31.823 0.014 0.000 0.658 143 V HN 0.622 nan 8.190 nan 0.000 0.452 144 A N -0.762 122.055 122.820 -0.005 0.000 1.978 144 A HA -0.223 4.092 4.320 -0.008 0.000 0.220 144 A C 2.454 180.033 177.584 -0.007 0.000 1.170 144 A CA 2.117 54.150 52.037 -0.008 0.000 0.636 144 A CB -0.598 18.394 19.000 -0.014 0.000 0.810 144 A HN 0.490 nan 8.150 nan 0.000 0.448 145 S N -1.960 113.735 115.700 -0.008 0.000 2.603 145 S HA 0.310 4.775 4.470 -0.008 0.000 0.220 145 S C 1.301 175.898 174.600 -0.005 0.000 0.967 145 S CA 1.327 59.520 58.200 -0.011 0.000 0.920 145 S CB -0.340 62.849 63.200 -0.019 0.000 0.773 145 S HN 1.788 nan 8.310 nan 0.000 0.529 146 G N 0.004 108.806 108.800 0.003 0.000 2.179 146 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.220 146 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.220 146 G C 0.010 174.923 174.900 0.021 0.000 0.990 146 G CA -0.004 45.103 45.100 0.013 0.000 0.646 146 G HN 0.521 nan 8.290 nan 0.000 0.517 147 V N 1.420 121.344 119.914 0.017 0.000 2.614 147 V HA 0.398 4.513 4.120 -0.008 0.000 0.291 147 V C 1.233 177.351 176.094 0.039 0.000 1.049 147 V CA -0.457 61.859 62.300 0.026 0.000 1.038 147 V CB 1.730 33.566 31.823 0.022 0.000 0.980 147 V HN 0.252 nan 8.190 nan 0.000 0.481 148 V N 6.179 126.123 119.914 0.051 0.000 2.439 148 V HA 0.146 4.261 4.120 -0.008 0.000 0.271 148 V C 0.153 176.284 176.094 0.062 0.000 1.040 148 V CA -0.075 62.261 62.300 0.059 0.000 1.002 148 V CB 1.110 32.976 31.823 0.072 0.000 1.000 148 V HN 0.615 nan 8.190 nan 0.000 0.477 149 V N 6.617 126.566 119.914 0.059 0.000 2.347 149 V HA 0.465 4.580 4.120 -0.008 0.000 0.280 149 V C -0.095 176.040 176.094 0.068 0.000 1.021 149 V CA -0.441 61.899 62.300 0.067 0.000 0.847 149 V CB 1.693 33.556 31.823 0.066 0.000 0.990 149 V HN 0.602 nan 8.190 nan 0.000 0.444 150 V N 3.759 123.717 119.914 0.073 0.000 2.540 150 V HA 0.941 5.056 4.120 -0.008 0.000 0.302 150 V C 0.122 176.259 176.094 0.072 0.000 1.035 150 V CA -0.472 61.870 62.300 0.070 0.000 0.873 150 V CB 1.710 33.578 31.823 0.076 0.000 0.992 150 V HN 1.000 nan 8.190 nan 0.000 0.428 151 A N 3.005 125.861 122.820 0.060 0.000 2.475 151 A HA 0.928 5.243 4.320 -0.008 0.000 0.301 151 A C -0.072 177.540 177.584 0.046 0.000 1.059 151 A CA -0.329 51.742 52.037 0.057 0.000 0.710 151 A CB 1.589 20.619 19.000 0.051 0.000 1.288 151 A HN 1.581 nan 8.150 nan 0.000 0.408 152 A N 0.717 123.570 122.820 0.055 0.000 2.546 152 A HA 0.467 4.782 4.320 -0.008 0.000 0.243 152 A C 1.397 178.992 177.584 0.018 0.000 1.063 152 A CA 0.494 52.564 52.037 0.054 0.000 0.757 152 A CB -0.171 18.872 19.000 0.070 0.000 0.991 152 A HN 2.165 nan 8.150 nan 0.000 0.503 153 A N 2.471 125.295 122.820 0.007 0.000 2.015 153 A HA 0.445 4.760 4.320 -0.008 0.000 0.219 153 A C 1.456 179.009 177.584 -0.051 0.000 1.163 153 A CA 1.603 53.612 52.037 -0.046 0.000 0.646 153 A CB -0.735 18.227 19.000 -0.063 0.000 0.806 153 A HN 2.814 nan 8.150 nan 0.000 0.448 154 G N -1.812 106.992 108.800 0.007 0.000 2.428 154 G HA2 0.098 4.053 3.960 -0.008 0.000 0.681 154 G HA3 0.098 4.053 3.960 -0.008 0.000 0.681 154 G C -0.859 174.095 174.900 0.089 0.000 1.340 154 G CA -0.287 44.824 45.100 0.019 0.000 0.915 154 G HN 0.146 nan 8.290 nan 0.000 0.645 155 N N 0.055 118.815 118.700 0.099 0.000 2.467 155 N HA 0.290 5.025 4.740 -0.008 0.000 0.278 155 N C 0.991 176.581 175.510 0.132 0.000 1.306 155 N CA 0.199 53.361 53.050 0.187 0.000 0.905 155 N CB 1.180 39.707 38.487 0.067 0.000 1.236 155 N HN 0.364 nan 8.380 nan 0.000 0.509 156 S N -0.433 115.313 115.700 0.077 0.000 2.614 156 S HA 0.318 4.783 4.470 -0.008 0.000 0.230 156 S C 1.346 175.975 174.600 0.049 0.000 0.952 156 S CA 0.014 58.242 58.200 0.047 0.000 0.949 156 S CB 0.198 63.406 63.200 0.012 0.000 0.786 156 S HN 0.636 nan 8.310 nan 0.000 0.478 157 G N 2.334 111.177 108.800 0.071 0.000 2.582 157 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.288 157 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.288 157 G C 0.129 175.045 174.900 0.028 0.000 1.247 157 G CA 0.347 45.478 45.100 0.052 0.000 0.972 157 G HN 0.869 nan 8.290 nan 0.000 0.557 158 T N -3.794 110.792 114.554 0.054 0.000 2.942 158 T HA 0.716 5.061 4.350 -0.008 0.000 0.289 158 T C 0.089 174.833 174.700 0.073 0.000 1.044 158 T CA 0.531 62.680 62.100 0.080 0.000 1.023 158 T CB 2.173 71.134 68.868 0.156 0.000 1.123 158 T HN 1.800 nan 8.240 nan 0.000 0.512 159 S N 0.324 116.079 115.700 0.091 0.000 2.539 159 S HA 0.550 5.015 4.470 -0.008 0.000 0.185 159 S C 0.834 175.485 174.600 0.084 0.000 1.181 159 S CA 0.335 58.577 58.200 0.070 0.000 1.216 159 S CB -0.991 62.237 63.200 0.048 0.000 1.476 159 S HN 1.796 nan 8.310 nan 0.000 0.395 160 G N 2.597 111.450 108.800 0.089 0.000 2.596 160 G HA2 -0.354 3.601 3.960 -0.008 0.000 0.304 160 G HA3 -0.354 3.601 3.960 -0.008 0.000 0.304 160 G C 0.958 175.882 174.900 0.041 0.000 1.189 160 G CA 0.751 45.886 45.100 0.057 0.000 0.986 160 G HN 1.621 nan 8.290 nan 0.000 0.548 161 S N -0.184 115.509 115.700 -0.011 0.000 2.575 161 S HA 0.543 5.008 4.470 -0.008 0.000 0.215 161 S C 0.903 175.571 174.600 0.114 0.000 0.966 161 S CA 1.044 59.188 58.200 -0.093 0.000 0.911 161 S CB 0.302 63.421 63.200 -0.135 0.000 0.780 161 S HN 0.983 nan 8.310 nan 0.000 0.514 162 S N 2.396 118.186 115.700 0.150 0.000 2.584 162 S HA 0.434 4.899 4.470 -0.008 0.000 0.273 162 S C 0.175 174.863 174.600 0.146 0.000 1.311 162 S CA -0.516 57.761 58.200 0.129 0.000 1.034 162 S CB 1.356 64.595 63.200 0.065 0.000 0.939 162 S HN 0.499 nan 8.310 nan 0.000 0.513 163 S N 1.305 117.030 115.700 0.042 0.000 2.549 163 S HA 0.201 4.666 4.470 -0.008 0.000 0.279 163 S C 1.059 175.591 174.600 -0.114 0.000 1.321 163 S CA -0.154 57.976 58.200 -0.116 0.000 1.054 163 S CB 0.227 63.338 63.200 -0.148 0.000 0.899 163 S HN 0.857 nan 8.310 nan 0.000 0.497 164 T N 1.426 115.877 114.554 -0.171 0.000 3.132 164 T HA 0.266 4.611 4.350 -0.008 0.000 0.274 164 T C 0.124 174.725 174.700 -0.165 0.000 1.011 164 T CA -0.347 61.678 62.100 -0.125 0.000 0.899 164 T CB -0.256 68.565 68.868 -0.078 0.000 1.089 164 T HN 0.341 nan 8.240 nan 0.000 0.543 165 V N 2.968 122.739 119.914 -0.238 0.000 2.599 165 V HA 0.209 4.324 4.120 -0.008 0.000 0.300 165 V C 0.859 176.754 176.094 -0.332 0.000 1.034 165 V CA -0.054 62.086 62.300 -0.267 0.000 1.115 165 V CB 0.610 32.251 31.823 -0.304 0.000 0.934 165 V HN 0.525 nan 8.190 nan 0.000 0.485 166 S N 3.474 119.023 115.700 -0.252 0.000 2.624 166 S HA 0.472 4.937 4.470 -0.008 0.000 0.263 166 S C -0.583 173.787 174.600 -0.383 0.000 1.287 166 S CA -0.249 57.816 58.200 -0.224 0.000 0.990 166 S CB 0.392 63.546 63.200 -0.077 0.000 0.950 166 S HN 0.504 nan 8.310 nan 0.000 0.561 167 Y N 1.725 121.926 120.300 -0.165 0.000 2.334 167 Y HA 0.321 4.865 4.550 -0.010 0.000 0.328 167 Y C -1.317 174.531 175.900 -0.086 0.000 1.130 167 Y CA -1.995 55.968 58.100 -0.227 0.000 1.163 167 Y CB 0.790 39.115 38.460 -0.226 0.000 1.207 167 Y HN 0.475 nan 8.280 nan 0.000 0.471 168 P HA 0.057 nan 4.420 nan 0.000 0.255 168 P C 0.790 178.060 177.300 -0.050 0.000 1.248 168 P CA 0.646 63.813 63.100 0.111 0.000 0.807 168 P CB 0.219 32.102 31.700 0.305 0.000 1.150 169 A N 1.237 123.994 122.820 -0.106 0.000 2.024 169 A HA -0.195 4.120 4.320 -0.008 0.000 0.220 169 A C 2.304 179.760 177.584 -0.212 0.000 1.164 169 A CA 1.564 53.532 52.037 -0.114 0.000 0.643 169 A CB -1.123 17.813 19.000 -0.107 0.000 0.806 169 A HN 0.149 nan 8.150 nan 0.000 0.451 170 K N -1.590 118.538 120.400 -0.454 0.000 2.362 170 K HA -0.092 4.223 4.320 -0.008 0.000 0.200 170 K C -0.570 175.841 176.600 -0.315 0.000 1.046 170 K CA 0.283 56.252 56.287 -0.529 0.000 0.952 170 K CB -0.167 31.722 32.500 -1.018 0.000 0.753 170 K HN 0.498 nan 8.250 nan 0.000 0.466 171 Y N 0.755 121.029 120.300 -0.044 0.000 2.359 171 Y HA 0.107 4.653 4.550 -0.008 0.000 0.330 171 Y C -1.598 174.299 175.900 -0.006 0.000 1.143 171 Y CA -2.740 55.368 58.100 0.012 0.000 1.318 171 Y CB 0.479 38.972 38.460 0.055 0.000 1.234 171 Y HN 0.015 nan 8.280 nan 0.000 0.522 172 P HA -0.203 nan 4.420 nan 0.000 0.217 172 P C 1.314 178.655 177.300 0.070 0.000 1.148 172 P CA 2.229 65.378 63.100 0.081 0.000 0.828 172 P CB 0.183 31.922 31.700 0.065 0.000 0.783 173 S N -2.298 113.456 115.700 0.089 0.000 2.522 173 S HA 0.030 4.495 4.470 -0.008 0.000 0.227 173 S C 0.785 175.425 174.600 0.066 0.000 0.986 173 S CA 0.096 58.332 58.200 0.059 0.000 0.929 173 S CB -0.863 62.362 63.200 0.042 0.000 0.769 173 S HN -0.125 nan 8.310 nan 0.000 0.529 174 V N 2.108 122.076 119.914 0.090 0.000 2.532 174 V HA 0.416 4.531 4.120 -0.008 0.000 0.295 174 V C 0.040 176.161 176.094 0.046 0.000 1.041 174 V CA -0.972 61.374 62.300 0.077 0.000 0.926 174 V CB 1.478 33.364 31.823 0.105 0.000 0.992 174 V HN 0.383 nan 8.190 nan 0.000 0.457 175 I N 3.909 124.504 120.570 0.042 0.000 2.363 175 I HA 0.376 4.541 4.170 -0.008 0.000 0.292 175 I C 0.710 176.840 176.117 0.022 0.000 1.075 175 I CA 0.154 61.472 61.300 0.031 0.000 1.333 175 I CB 0.895 38.920 38.000 0.041 0.000 1.415 175 I HN 0.702 nan 8.210 nan 0.000 0.502 176 A N 7.258 130.077 122.820 -0.002 0.000 2.309 176 A HA 0.595 4.910 4.320 -0.008 0.000 0.290 176 A C -0.306 177.270 177.584 -0.013 0.000 1.206 176 A CA -0.369 51.654 52.037 -0.025 0.000 0.850 176 A CB 0.431 19.389 19.000 -0.071 0.000 1.118 176 A HN 0.482 nan 8.150 nan 0.000 0.523 177 V N 3.461 123.378 119.914 0.006 0.000 2.357 177 V HA 0.597 4.712 4.120 -0.008 0.000 0.284 177 V C 0.976 177.081 176.094 0.019 0.000 1.018 177 V CA -0.082 62.233 62.300 0.024 0.000 0.841 177 V CB 1.195 33.052 31.823 0.056 0.000 0.991 177 V HN 1.081 nan 8.190 nan 0.000 0.437 178 G N 3.057 111.856 108.800 -0.001 0.000 2.535 178 G HA2 0.703 4.658 3.960 -0.008 0.000 0.303 178 G HA3 0.703 4.658 3.960 -0.008 0.000 0.303 178 G C -0.453 174.452 174.900 0.008 0.000 1.237 178 G CA -0.261 44.829 45.100 -0.018 0.000 0.986 178 G HN 1.058 nan 8.290 nan 0.000 0.494 179 A N -0.589 122.218 122.820 -0.021 0.000 2.318 179 A HA 0.693 5.008 4.320 -0.008 0.000 0.324 179 A C -0.008 177.539 177.584 -0.062 0.000 1.170 179 A CA -0.471 51.568 52.037 0.003 0.000 0.810 179 A CB 1.193 20.251 19.000 0.096 0.000 1.198 179 A HN 1.739 nan 8.150 nan 0.000 0.484 180 V N 0.392 120.313 119.914 0.013 0.000 2.994 180 V HA 0.789 4.904 4.120 -0.008 0.000 0.318 180 V C -0.155 175.985 176.094 0.077 0.000 1.085 180 V CA -0.774 61.550 62.300 0.040 0.000 0.998 180 V CB 1.558 33.443 31.823 0.103 0.000 1.063 180 V HN 0.929 nan 8.190 nan 0.000 0.447 181 D N 1.194 121.631 120.400 0.062 0.000 2.478 181 D HA 0.235 4.870 4.640 -0.008 0.000 0.274 181 D C 1.350 177.671 176.300 0.035 0.000 1.234 181 D CA 0.144 54.188 54.000 0.073 0.000 1.069 181 D CB 0.470 41.277 40.800 0.011 0.000 1.113 181 D HN 0.740 nan 8.370 nan 0.000 0.571 182 S N -1.554 114.031 115.700 -0.193 0.000 2.507 182 S HA -0.086 4.379 4.470 -0.008 0.000 0.235 182 S C 1.257 175.775 174.600 -0.137 0.000 0.988 182 S CA 0.431 58.412 58.200 -0.365 0.000 0.944 182 S CB -0.492 62.218 63.200 -0.817 0.000 0.762 182 S HN 0.342 nan 8.310 nan 0.000 0.526 183 S N 1.927 117.578 115.700 -0.082 0.000 2.582 183 S HA 0.278 4.743 4.470 -0.008 0.000 0.234 183 S C 0.035 174.628 174.600 -0.013 0.000 0.961 183 S CA -0.418 57.755 58.200 -0.045 0.000 0.953 183 S CB -0.260 62.913 63.200 -0.046 0.000 0.800 183 S HN 0.524 nan 8.310 nan 0.000 0.471 184 N N 1.227 119.936 118.700 0.016 0.000 2.753 184 N HA -0.164 4.571 4.740 -0.008 0.000 0.251 184 N C -0.132 175.431 175.510 0.088 0.000 1.097 184 N CA 0.821 53.895 53.050 0.041 0.000 0.786 184 N CB -1.022 37.463 38.487 -0.004 0.000 1.137 184 N HN 0.479 nan 8.380 nan 0.000 0.566 185 Q N 1.178 121.025 119.800 0.078 0.000 2.286 185 Q HA 0.264 4.599 4.340 -0.008 0.000 0.257 185 Q C 0.242 176.316 176.000 0.123 0.000 0.941 185 Q CA -0.329 55.546 55.803 0.121 0.000 0.912 185 Q CB 0.692 29.455 28.738 0.042 0.000 1.192 185 Q HN 0.241 nan 8.270 nan 0.000 0.410 186 R N 2.516 123.114 120.500 0.164 0.000 2.537 186 R HA 0.158 4.493 4.340 -0.008 0.000 0.281 186 R C -0.752 175.434 176.300 -0.189 0.000 0.988 186 R CA 0.389 56.413 56.100 -0.128 0.000 1.077 186 R CB 0.145 30.197 30.300 -0.414 0.000 0.932 186 R HN 0.752 nan 8.270 nan 0.000 0.409 187 A N 6.539 129.160 122.820 -0.332 0.000 2.462 187 A HA 0.211 4.526 4.320 -0.008 0.000 0.243 187 A C -1.641 175.601 177.584 -0.571 0.000 1.076 187 A CA -1.350 50.361 52.037 -0.544 0.000 0.773 187 A CB 0.363 18.704 19.000 -1.099 0.000 1.010 187 A HN 0.713 nan 8.150 nan 0.000 0.493 188 P HA -0.181 nan 4.420 nan 0.000 0.218 188 P C 0.829 178.051 177.300 -0.130 0.000 1.146 188 P CA 1.676 64.681 63.100 -0.159 0.000 0.813 188 P CB -0.071 31.621 31.700 -0.013 0.000 0.778 189 F N -2.865 117.090 119.950 0.008 0.000 2.743 189 F HA 0.288 4.810 4.527 -0.009 0.000 0.297 189 F C 0.958 176.752 175.800 -0.010 0.000 1.131 189 F CA -0.502 57.500 58.000 0.004 0.000 1.426 189 F CB -1.243 37.763 39.000 0.010 0.000 1.116 189 F HN -0.307 nan 8.300 nan 0.000 0.583 190 S N 1.484 116.947 115.700 -0.395 0.000 2.498 190 S HA 0.183 4.648 4.470 -0.008 0.000 0.281 190 S C 0.492 175.034 174.600 -0.098 0.000 1.265 190 S CA -0.430 57.661 58.200 -0.183 0.000 1.071 190 S CB -0.072 62.931 63.200 -0.328 0.000 0.894 190 S HN 0.361 nan 8.310 nan 0.000 0.491 191 S N 2.861 118.531 115.700 -0.050 0.000 2.576 191 S HA 0.390 4.855 4.470 -0.008 0.000 0.272 191 S C 0.067 174.540 174.600 -0.211 0.000 1.352 191 S CA -0.332 57.805 58.200 -0.106 0.000 1.021 191 S CB 0.788 63.930 63.200 -0.097 0.000 0.887 191 S HN 0.876 nan 8.310 nan 0.000 0.542 192 V N -1.320 118.406 119.914 -0.313 0.000 3.102 192 V HA 1.097 5.212 4.120 -0.008 0.000 0.312 192 V C 0.067 175.645 176.094 -0.860 0.000 1.135 192 V CA -0.096 61.848 62.300 -0.593 0.000 1.022 192 V CB 1.304 32.748 31.823 -0.632 0.000 1.056 192 V HN 1.265 nan 8.190 nan 0.000 0.436 193 G N 1.578 109.606 108.800 -1.287 0.000 2.368 193 G HA2 0.348 4.303 3.960 -0.008 0.000 0.302 193 G HA3 0.348 4.303 3.960 -0.008 0.000 0.302 193 G C -2.909 171.624 174.900 -0.611 0.000 1.329 193 G CA 0.091 44.495 45.100 -1.159 0.000 0.935 193 G HN 0.614 nan 8.290 nan 0.000 0.590 194 P HA 0.051 nan 4.420 nan 0.000 0.226 194 P C 1.023 178.252 177.300 -0.119 0.000 1.153 194 P CA 1.196 64.233 63.100 -0.104 0.000 0.777 194 P CB 0.217 31.912 31.700 -0.008 0.000 0.794 195 E N -0.730 119.369 120.200 -0.167 0.000 2.371 195 E HA 0.013 4.358 4.350 -0.008 0.000 0.194 195 E C 0.692 177.209 176.600 -0.138 0.000 1.012 195 E CA -0.136 56.180 56.400 -0.140 0.000 0.860 195 E CB -0.595 28.997 29.700 -0.180 0.000 0.811 195 E HN 0.131 nan 8.360 nan 0.000 0.502 196 L N 1.371 122.486 121.223 -0.179 0.000 2.499 196 L HA -0.020 4.315 4.340 -0.008 0.000 0.273 196 L C 0.377 177.201 176.870 -0.077 0.000 1.195 196 L CA 0.801 55.553 54.840 -0.145 0.000 0.882 196 L CB 0.613 42.550 42.059 -0.203 0.000 1.133 196 L HN -0.056 nan 8.230 nan 0.000 0.483 197 D N 3.309 123.683 120.400 -0.043 0.000 2.725 197 D HA 0.164 4.799 4.640 -0.008 0.000 0.269 197 D C -0.027 176.280 176.300 0.012 0.000 1.018 197 D CA 1.244 55.238 54.000 -0.011 0.000 0.956 197 D CB 0.545 41.342 40.800 -0.004 0.000 1.141 197 D HN 0.407 nan 8.370 nan 0.000 0.478 198 V N -2.138 117.787 119.914 0.018 0.000 3.206 198 V HA 0.622 4.737 4.120 -0.008 0.000 0.305 198 V C -1.138 174.982 176.094 0.043 0.000 1.257 198 V CA -1.050 61.273 62.300 0.040 0.000 1.057 198 V CB 2.701 34.550 31.823 0.043 0.000 1.075 198 V HN -0.174 nan 8.190 nan 0.000 0.443 199 M N 1.566 121.203 119.600 0.063 0.000 2.598 199 M HA 0.964 5.439 4.480 -0.008 0.000 0.317 199 M C -0.161 176.165 176.300 0.045 0.000 1.179 199 M CA -0.391 54.946 55.300 0.061 0.000 0.936 199 M CB 1.716 34.383 32.600 0.112 0.000 1.713 199 M HN 1.347 nan 8.290 nan 0.000 0.460 200 A N 1.907 124.739 122.820 0.020 0.000 2.594 200 A HA 0.897 5.212 4.320 -0.008 0.000 0.291 200 A C -2.874 174.639 177.584 -0.118 0.000 1.105 200 A CA -1.476 50.532 52.037 -0.049 0.000 0.694 200 A CB 1.288 20.275 19.000 -0.021 0.000 1.291 200 A HN 0.505 nan 8.150 nan 0.000 0.410 201 P HA 0.277 nan 4.420 nan 0.000 0.263 201 P C 0.634 177.830 177.300 -0.173 0.000 1.195 201 P CA 0.990 63.944 63.100 -0.243 0.000 0.762 201 P CB 0.704 32.094 31.700 -0.517 0.000 0.799 202 G N 1.855 110.703 108.800 0.079 0.000 4.596 202 G HA2 0.252 4.207 3.960 -0.008 0.000 0.276 202 G HA3 0.252 4.207 3.960 -0.008 0.000 0.276 202 G C -0.678 174.411 174.900 0.314 0.000 1.013 202 G CA 0.048 45.267 45.100 0.199 0.000 0.778 202 G HN 0.387 nan 8.290 nan 0.000 0.389 203 V N 0.784 120.885 119.914 0.313 0.000 2.409 203 V HA 0.607 4.722 4.120 -0.008 0.000 0.291 203 V C 0.926 177.218 176.094 0.329 0.000 1.020 203 V CA -0.175 62.322 62.300 0.328 0.000 0.848 203 V CB 1.310 33.293 31.823 0.268 0.000 0.990 203 V HN 0.432 nan 8.190 nan 0.000 0.430 204 S N 4.527 120.369 115.700 0.237 0.000 3.628 204 S HA -0.136 4.329 4.470 -0.008 0.000 0.373 204 S C -0.078 174.682 174.600 0.265 0.000 0.968 204 S CA -0.004 58.328 58.200 0.219 0.000 1.215 204 S CB -0.944 62.380 63.200 0.207 0.000 0.912 204 S HN 0.470 nan 8.310 nan 0.000 0.495 205 I N 1.939 122.638 120.570 0.216 0.000 2.352 205 I HA 0.222 4.387 4.170 -0.008 0.000 0.290 205 I C 1.210 177.462 176.117 0.226 0.000 1.036 205 I CA -0.611 60.792 61.300 0.171 0.000 1.336 205 I CB 0.540 38.666 38.000 0.209 0.000 1.407 205 I HN 0.528 nan 8.210 nan 0.000 0.497 206 c N 6.413 125.091 118.600 0.130 0.000 2.394 206 c HA 0.601 5.166 4.570 -0.008 0.000 0.362 206 c C 0.811 174.878 174.090 -0.037 0.000 1.268 206 c CA 0.288 56.691 56.329 0.123 0.000 1.828 206 c CB -0.196 42.376 42.510 0.104 0.000 2.442 206 c HN 0.952 nan 8.230 nan 0.000 0.549 207 S N 2.387 117.983 115.700 -0.174 0.000 2.819 207 S HA 0.697 5.162 4.470 -0.008 0.000 0.299 207 S C -0.394 174.094 174.600 -0.187 0.000 1.192 207 S CA -0.088 57.865 58.200 -0.411 0.000 0.847 207 S CB 1.403 63.980 63.200 -1.039 0.000 1.224 207 S HN 0.888 nan 8.310 nan 0.000 0.537 208 T N 1.357 115.748 114.554 -0.270 0.000 2.907 208 T HA 0.625 4.970 4.350 -0.008 0.000 0.298 208 T C -0.215 174.398 174.700 -0.145 0.000 1.017 208 T CA -0.339 61.559 62.100 -0.336 0.000 1.118 208 T CB -0.066 68.390 68.868 -0.687 0.000 0.948 208 T HN 0.441 nan 8.240 nan 0.000 0.531 209 L N 2.675 123.848 121.223 -0.082 0.000 2.333 209 L HA 0.535 4.870 4.340 -0.008 0.000 0.263 209 L C -2.480 174.434 176.870 0.073 0.000 1.014 209 L CA -3.170 51.691 54.840 0.036 0.000 0.820 209 L CB 2.364 44.458 42.059 0.058 0.000 1.352 209 L HN 0.392 nan 8.230 nan 0.000 0.421 210 P HA 0.068 nan 4.420 nan 0.000 0.266 210 P C 0.423 177.726 177.300 0.005 0.000 1.193 210 P CA 0.652 63.786 63.100 0.056 0.000 0.770 210 P CB 0.505 32.230 31.700 0.041 0.000 0.836 211 G N 1.967 110.747 108.800 -0.034 0.000 2.149 211 G HA2 -0.029 3.926 3.960 -0.008 0.000 0.235 211 G HA3 -0.029 3.926 3.960 -0.008 0.000 0.235 211 G C 0.746 175.530 174.900 -0.193 0.000 1.018 211 G CA 0.347 45.395 45.100 -0.088 0.000 0.728 211 G HN 1.023 nan 8.290 nan 0.000 0.508 212 G N -1.311 107.236 108.800 -0.421 0.000 2.198 212 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.260 212 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.260 212 G C 0.402 174.972 174.900 -0.549 0.000 1.025 212 G CA 1.437 46.038 45.100 -0.833 0.000 0.769 212 G HN 0.956 nan 8.290 nan 0.000 0.507 213 K N -1.412 118.778 120.400 -0.349 0.000 2.267 213 K HA 0.777 5.092 4.320 -0.008 0.000 0.236 213 K C -0.510 175.812 176.600 -0.462 0.000 1.030 213 K CA -0.715 55.448 56.287 -0.206 0.000 0.930 213 K CB 1.026 33.504 32.500 -0.037 0.000 1.182 213 K HN 0.200 nan 8.250 nan 0.000 0.474 214 Y N -1.589 118.786 120.300 0.125 0.000 2.571 214 Y HA 0.575 5.120 4.550 -0.009 0.000 0.341 214 Y C 0.067 176.026 175.900 0.098 0.000 1.076 214 Y CA -0.979 57.186 58.100 0.108 0.000 1.029 214 Y CB 2.876 41.383 38.460 0.079 0.000 1.308 214 Y HN 0.729 nan 8.280 nan 0.000 0.461 215 G N 0.121 109.079 108.800 0.264 0.000 2.519 215 G HA2 0.569 4.524 3.960 -0.008 0.000 0.292 215 G HA3 0.569 4.524 3.960 -0.008 0.000 0.292 215 G C -1.970 173.077 174.900 0.245 0.000 1.507 215 G CA -0.481 44.741 45.100 0.203 0.000 0.806 215 G HN 0.778 nan 8.290 nan 0.000 0.523 216 A N 0.323 123.247 122.820 0.172 0.000 2.363 216 A HA 0.839 5.154 4.320 -0.008 0.000 0.270 216 A C -0.122 177.489 177.584 0.044 0.000 1.121 216 A CA -0.100 52.038 52.037 0.169 0.000 0.800 216 A CB 0.343 19.425 19.000 0.137 0.000 1.052 216 A HN 0.812 nan 8.150 nan 0.000 0.493 217 L N 1.301 122.500 121.223 -0.040 0.000 2.350 217 L HA 0.567 4.902 4.340 -0.008 0.000 0.260 217 L C -0.136 176.677 176.870 -0.095 0.000 1.015 217 L CA -0.559 54.135 54.840 -0.242 0.000 0.821 217 L CB 2.604 44.213 42.059 -0.750 0.000 1.370 217 L HN 0.663 nan 8.230 nan 0.000 0.416 218 S N -0.011 115.623 115.700 -0.111 0.000 2.513 218 S HA 0.951 5.416 4.470 -0.008 0.000 0.299 218 S C -0.238 174.210 174.600 -0.255 0.000 1.087 218 S CA -0.552 57.619 58.200 -0.048 0.000 1.012 218 S CB 2.070 65.283 63.200 0.021 0.000 1.044 218 S HN 0.974 nan 8.310 nan 0.000 0.485 219 G N 0.436 109.164 108.800 -0.119 0.000 2.358 219 G HA2 0.282 4.237 3.960 -0.008 0.000 0.303 219 G HA3 0.282 4.237 3.960 -0.008 0.000 0.303 219 G C 0.312 175.342 174.900 0.217 0.000 1.537 219 G CA -0.067 44.908 45.100 -0.207 0.000 0.928 219 G HN 0.693 nan 8.290 nan 0.000 0.656 220 T N -1.825 112.900 114.554 0.285 0.000 3.007 220 T HA -0.015 4.330 4.350 -0.008 0.000 0.270 220 T C 2.262 177.049 174.700 0.146 0.000 1.107 220 T CA 2.230 64.465 62.100 0.225 0.000 1.118 220 T CB -0.088 68.889 68.868 0.182 0.000 0.889 220 T HN 0.472 nan 8.240 nan 0.000 0.506 221 S N 1.202 116.972 115.700 0.116 0.000 2.447 221 S HA 0.068 4.533 4.470 -0.008 0.000 0.233 221 S C 1.738 176.414 174.600 0.127 0.000 1.006 221 S CA 1.072 59.340 58.200 0.113 0.000 0.957 221 S CB -0.389 62.884 63.200 0.122 0.000 0.773 221 S HN 0.386 nan 8.310 nan 0.000 0.507 222 M N 0.951 120.633 119.600 0.137 0.000 2.334 222 M HA 0.223 4.698 4.480 -0.008 0.000 0.266 222 M C 2.181 178.654 176.300 0.289 0.000 1.082 222 M CA 0.816 56.233 55.300 0.195 0.000 1.141 222 M CB -0.671 32.039 32.600 0.184 0.000 1.380 222 M HN 0.295 nan 8.290 nan 0.000 0.440 223 A N -1.054 121.907 122.820 0.235 0.000 1.873 223 A HA -0.135 4.180 4.320 -0.008 0.000 0.215 223 A C 2.345 180.072 177.584 0.237 0.000 1.186 223 A CA 1.985 54.152 52.037 0.216 0.000 0.616 223 A CB -1.174 17.906 19.000 0.132 0.000 0.823 223 A HN 0.417 nan 8.150 nan 0.000 0.442 224 S N 0.077 115.878 115.700 0.169 0.000 2.368 224 S HA -0.125 4.340 4.470 -0.008 0.000 0.226 224 S C -0.134 174.542 174.600 0.127 0.000 1.044 224 S CA 1.903 60.182 58.200 0.131 0.000 1.062 224 S CB -0.879 62.384 63.200 0.105 0.000 0.931 224 S HN 0.497 nan 8.310 nan 0.000 0.440 225 P HA -0.065 nan 4.420 nan 0.000 0.222 225 P C 0.515 177.814 177.300 -0.002 0.000 1.147 225 P CA 1.319 64.441 63.100 0.036 0.000 0.790 225 P CB -0.329 31.360 31.700 -0.019 0.000 0.780 226 H N -0.526 118.567 119.070 0.038 0.000 2.353 226 H HA -0.077 4.474 4.556 -0.009 0.000 0.300 226 H C 1.986 177.339 175.328 0.042 0.000 1.090 226 H CA 1.421 57.487 56.048 0.030 0.000 1.327 226 H CB -0.928 28.846 29.762 0.020 0.000 1.383 226 H HN -0.078 nan 8.280 nan 0.000 0.508 227 V N 0.351 120.367 119.914 0.170 0.000 2.407 227 V HA -0.175 3.940 4.120 -0.008 0.000 0.245 227 V C 2.561 178.713 176.094 0.095 0.000 1.041 227 V CA 1.364 63.735 62.300 0.118 0.000 1.040 227 V CB -0.942 30.942 31.823 0.102 0.000 0.671 227 V HN 0.564 nan 8.190 nan 0.000 0.455 228 A N 0.864 123.736 122.820 0.087 0.000 1.908 228 A HA -0.149 4.166 4.320 -0.008 0.000 0.218 228 A C 2.408 180.036 177.584 0.073 0.000 1.181 228 A CA 2.159 54.243 52.037 0.079 0.000 0.627 228 A CB -1.271 17.774 19.000 0.076 0.000 0.818 228 A HN 0.528 nan 8.150 nan 0.000 0.445 229 G N -0.785 108.049 108.800 0.058 0.000 2.408 229 G HA2 0.042 3.997 3.960 -0.008 0.000 0.217 229 G HA3 0.042 3.997 3.960 -0.008 0.000 0.217 229 G C 1.734 176.678 174.900 0.074 0.000 1.150 229 G CA 1.395 46.528 45.100 0.055 0.000 0.776 229 G HN 0.806 nan 8.290 nan 0.000 0.542 230 A N 1.332 124.201 122.820 0.081 0.000 1.877 230 A HA 0.225 4.540 4.320 -0.008 0.000 0.216 230 A C 2.839 180.472 177.584 0.082 0.000 1.186 230 A CA 2.335 54.421 52.037 0.082 0.000 0.620 230 A CB -0.888 18.164 19.000 0.087 0.000 0.822 230 A HN 0.802 nan 8.150 nan 0.000 0.443 231 A N -0.123 122.750 122.820 0.088 0.000 1.908 231 A HA 0.100 4.415 4.320 -0.008 0.000 0.218 231 A C 2.517 180.151 177.584 0.083 0.000 1.181 231 A CA 2.302 54.395 52.037 0.094 0.000 0.627 231 A CB -1.067 17.988 19.000 0.093 0.000 0.818 231 A HN 1.117 nan 8.150 nan 0.000 0.445 232 A N -0.243 122.624 122.820 0.077 0.000 1.902 232 A HA -0.071 4.244 4.320 -0.008 0.000 0.217 232 A C 2.185 179.806 177.584 0.061 0.000 1.181 232 A CA 1.534 53.614 52.037 0.071 0.000 0.623 232 A CB -0.637 18.409 19.000 0.075 0.000 0.818 232 A HN 0.487 nan 8.150 nan 0.000 0.443 233 L N -0.710 120.555 121.223 0.069 0.000 2.012 233 L HA -0.220 4.115 4.340 -0.008 0.000 0.210 233 L C 2.544 179.403 176.870 -0.018 0.000 1.073 233 L CA 1.542 56.420 54.840 0.063 0.000 0.748 233 L CB -0.586 41.522 42.059 0.082 0.000 0.891 233 L HN 0.390 nan 8.230 nan 0.000 0.431 234 I N -0.374 120.195 120.570 -0.002 0.000 2.179 234 I HA -0.323 3.842 4.170 -0.008 0.000 0.242 234 I C 2.461 178.513 176.117 -0.108 0.000 1.088 234 I CA 1.342 62.617 61.300 -0.040 0.000 1.357 234 I CB -0.246 37.808 38.000 0.090 0.000 1.051 234 I HN 0.203 nan 8.210 nan 0.000 0.409 235 L N 0.444 121.656 121.223 -0.020 0.000 2.079 235 L HA -0.224 4.111 4.340 -0.008 0.000 0.210 235 L C 2.801 179.624 176.870 -0.078 0.000 1.081 235 L CA 1.720 56.547 54.840 -0.022 0.000 0.752 235 L CB -0.652 41.431 42.059 0.040 0.000 0.896 235 L HN 0.404 nan 8.230 nan 0.000 0.433 236 S N -0.522 115.141 115.700 -0.062 0.000 2.402 236 S HA -0.249 4.216 4.470 -0.008 0.000 0.229 236 S C 1.987 176.485 174.600 -0.169 0.000 1.021 236 S CA 1.201 59.383 58.200 -0.030 0.000 0.974 236 S CB -0.233 63.020 63.200 0.088 0.000 0.800 236 S HN 0.383 nan 8.310 nan 0.000 0.484 237 K N 0.560 120.645 120.400 -0.524 0.000 2.167 237 K HA -0.005 4.310 4.320 -0.008 0.000 0.203 237 K C 0.113 176.083 176.600 -1.049 0.000 1.052 237 K CA 0.819 56.442 56.287 -1.107 0.000 0.956 237 K CB 0.086 31.689 32.500 -1.496 0.000 0.735 237 K HN 0.504 nan 8.250 nan 0.000 0.451 238 H N -0.045 118.668 119.070 -0.595 0.000 2.439 238 H HA 0.156 4.707 4.556 -0.007 0.000 0.228 238 H C -2.245 172.855 175.328 -0.380 0.000 1.423 238 H CA -1.564 54.049 56.048 -0.724 0.000 1.386 238 H CB 1.504 30.191 29.762 -1.791 0.000 1.641 238 H HN 0.186 nan 8.280 nan 0.000 0.508 239 P HA -0.132 nan 4.420 nan 0.000 0.226 239 P C 1.130 178.457 177.300 0.046 0.000 1.153 239 P CA 0.863 63.951 63.100 -0.020 0.000 0.777 239 P CB 0.371 32.060 31.700 -0.018 0.000 0.794 240 N N -1.710 117.029 118.700 0.066 0.000 2.463 240 N HA -0.105 4.630 4.740 -0.008 0.000 0.181 240 N C 0.244 175.915 175.510 0.268 0.000 1.078 240 N CA 0.158 53.293 53.050 0.141 0.000 0.902 240 N CB -0.760 37.811 38.487 0.140 0.000 0.970 240 N HN 0.032 nan 8.380 nan 0.000 0.451 241 W N 3.397 124.724 121.300 0.045 0.000 2.210 241 W HA 0.171 4.827 4.660 -0.006 0.000 0.330 241 W C 1.009 177.533 176.519 0.009 0.000 1.334 241 W CA -0.817 56.536 57.345 0.014 0.000 1.227 241 W CB -0.040 29.419 29.460 -0.001 0.000 1.178 241 W HN -0.060 nan 8.180 nan 0.000 0.560 242 T N 0.436 115.091 114.554 0.168 0.000 2.813 242 T HA -0.015 4.330 4.350 -0.008 0.000 0.297 242 T C 1.406 176.158 174.700 0.087 0.000 1.036 242 T CA -0.164 61.988 62.100 0.087 0.000 1.044 242 T CB 0.709 69.588 68.868 0.020 0.000 0.993 242 T HN 0.464 nan 8.240 nan 0.000 0.535 243 N N 1.418 120.156 118.700 0.064 0.000 2.137 243 N HA -0.189 4.546 4.740 -0.008 0.000 0.190 243 N C 1.482 177.006 175.510 0.024 0.000 1.017 243 N CA 2.157 55.240 53.050 0.055 0.000 0.859 243 N CB -1.826 36.687 38.487 0.043 0.000 1.002 243 N HN 0.716 nan 8.380 nan 0.000 0.428 244 T N 1.162 115.712 114.554 -0.006 0.000 2.665 244 T HA -0.191 4.154 4.350 -0.008 0.000 0.268 244 T C 1.935 176.579 174.700 -0.093 0.000 1.035 244 T CA 1.820 63.894 62.100 -0.042 0.000 1.151 244 T CB -0.368 68.468 68.868 -0.053 0.000 0.862 244 T HN 0.399 nan 8.240 nan 0.000 0.438 245 Q N 0.117 119.829 119.800 -0.147 0.000 2.079 245 Q HA -0.048 4.287 4.340 -0.008 0.000 0.200 245 Q C 2.629 178.475 176.000 -0.257 0.000 0.974 245 Q CA 1.041 56.636 55.803 -0.347 0.000 0.840 245 Q CB -0.376 27.992 28.738 -0.616 0.000 0.898 245 Q HN 0.345 nan 8.270 nan 0.000 0.430 246 V N 0.898 120.823 119.914 0.017 0.000 2.261 246 V HA -0.297 3.818 4.120 -0.008 0.000 0.246 246 V C 2.338 178.476 176.094 0.072 0.000 1.047 246 V CA 2.107 64.511 62.300 0.173 0.000 1.015 246 V CB -0.604 31.346 31.823 0.211 0.000 0.642 246 V HN 0.331 nan 8.190 nan 0.000 0.446 247 R N 0.069 120.587 120.500 0.030 0.000 2.083 247 R HA -0.178 4.157 4.340 -0.008 0.000 0.237 247 R C 2.499 178.791 176.300 -0.013 0.000 1.137 247 R CA 2.078 58.188 56.100 0.016 0.000 0.951 247 R CB -0.378 29.928 30.300 0.010 0.000 0.851 247 R HN 0.504 nan 8.270 nan 0.000 0.434 248 S N 0.266 115.929 115.700 -0.063 0.000 2.370 248 S HA -0.175 4.290 4.470 -0.008 0.000 0.226 248 S C 1.982 176.534 174.600 -0.081 0.000 1.033 248 S CA 1.570 59.718 58.200 -0.087 0.000 1.011 248 S CB -0.248 62.865 63.200 -0.145 0.000 0.852 248 S HN 0.652 nan 8.310 nan 0.000 0.457 249 S N 1.932 117.573 115.700 -0.099 0.000 2.368 249 S HA -0.026 4.439 4.470 -0.008 0.000 0.225 249 S C 1.836 176.455 174.600 0.031 0.000 1.030 249 S CA 0.962 59.140 58.200 -0.036 0.000 0.999 249 S CB -0.700 62.537 63.200 0.061 0.000 0.844 249 S HN 0.421 nan 8.310 nan 0.000 0.459 250 L N 1.089 122.340 121.223 0.046 0.000 2.056 250 L HA -0.010 4.325 4.340 -0.008 0.000 0.207 250 L C 2.956 179.846 176.870 0.033 0.000 1.078 250 L CA 1.628 56.500 54.840 0.053 0.000 0.749 250 L CB -0.469 41.627 42.059 0.063 0.000 0.901 250 L HN 0.388 nan 8.230 nan 0.000 0.433 251 E N -0.333 119.878 120.200 0.017 0.000 2.112 251 E HA -0.123 4.222 4.350 -0.008 0.000 0.190 251 E C 1.760 178.364 176.600 0.007 0.000 0.979 251 E CA 0.675 57.083 56.400 0.013 0.000 0.814 251 E CB -0.002 29.701 29.700 0.005 0.000 0.762 251 E HN 0.418 nan 8.360 nan 0.000 0.460 252 N N 0.315 119.012 118.700 -0.005 0.000 2.396 252 N HA -0.083 4.652 4.740 -0.008 0.000 0.180 252 N C 1.603 177.113 175.510 0.001 0.000 1.028 252 N CA 1.497 54.541 53.050 -0.010 0.000 0.893 252 N CB -0.010 38.458 38.487 -0.031 0.000 0.967 252 N HN 0.229 nan 8.380 nan 0.000 0.440 253 T N -3.168 111.393 114.554 0.012 0.000 3.092 253 T HA 0.516 4.861 4.350 -0.008 0.000 0.258 253 T C 0.624 175.339 174.700 0.024 0.000 1.031 253 T CA -0.480 61.633 62.100 0.020 0.000 0.925 253 T CB 0.106 68.994 68.868 0.034 0.000 1.036 253 T HN 0.117 nan 8.240 nan 0.000 0.544 254 A N 1.737 124.572 122.820 0.023 0.000 2.466 254 A HA 0.475 4.790 4.320 -0.008 0.000 0.238 254 A C 0.585 178.179 177.584 0.017 0.000 1.074 254 A CA -0.145 51.907 52.037 0.026 0.000 0.774 254 A CB -0.188 18.831 19.000 0.031 0.000 1.015 254 A HN 0.390 nan 8.150 nan 0.000 0.498 255 T N 2.633 117.196 114.554 0.014 0.000 2.727 255 T HA 0.255 4.600 4.350 -0.008 0.000 0.295 255 T C 0.360 175.052 174.700 -0.014 0.000 0.915 255 T CA -0.109 61.990 62.100 -0.001 0.000 1.066 255 T CB 0.130 68.997 68.868 -0.003 0.000 0.891 255 T HN 0.640 nan 8.240 nan 0.000 0.516 256 K N 3.508 123.895 120.400 -0.021 0.000 2.472 256 K HA 0.070 4.385 4.320 -0.008 0.000 0.280 256 K C 0.383 176.923 176.600 -0.099 0.000 1.028 256 K CA 0.418 56.682 56.287 -0.038 0.000 1.045 256 K CB -0.021 32.461 32.500 -0.029 0.000 0.902 256 K HN 0.567 nan 8.250 nan 0.000 0.478 257 L N 2.820 123.937 121.223 -0.176 0.000 2.781 257 L HA 0.373 4.708 4.340 -0.008 0.000 0.245 257 L C 0.978 177.472 176.870 -0.627 0.000 1.118 257 L CA 0.129 54.716 54.840 -0.421 0.000 0.918 257 L CB 0.382 42.077 42.059 -0.606 0.000 1.246 257 L HN 0.985 nan 8.230 nan 0.000 0.526 258 G N -0.523 108.074 108.800 -0.338 0.000 2.339 258 G HA2 -0.111 3.844 3.960 -0.008 0.000 0.275 258 G HA3 -0.111 3.844 3.960 -0.008 0.000 0.275 258 G C -1.744 173.231 174.900 0.125 0.000 1.323 258 G CA -0.768 44.236 45.100 -0.159 0.000 0.927 258 G HN -0.120 nan 8.290 nan 0.000 0.486 259 D N 0.570 121.139 120.400 0.282 0.000 2.487 259 D HA 0.253 4.888 4.640 -0.008 0.000 0.243 259 D C 2.043 178.583 176.300 0.400 0.000 1.154 259 D CA 0.784 54.986 54.000 0.337 0.000 0.876 259 D CB 1.297 42.359 40.800 0.436 0.000 1.161 259 D HN 0.670 nan 8.370 nan 0.000 0.478 260 S N 3.649 119.498 115.700 0.249 0.000 2.442 260 S HA -0.216 4.249 4.470 -0.008 0.000 0.236 260 S C 2.001 176.681 174.600 0.133 0.000 1.007 260 S CA 0.283 58.592 58.200 0.183 0.000 0.965 260 S CB -0.510 62.756 63.200 0.110 0.000 0.773 260 S HN 0.615 nan 8.310 nan 0.000 0.504 261 F N 1.516 121.447 119.950 -0.032 0.000 2.161 261 F HA -0.072 4.450 4.527 -0.008 0.000 0.300 261 F C 1.680 177.222 175.800 -0.430 0.000 1.089 261 F CA 1.380 59.215 58.000 -0.275 0.000 1.282 261 F CB -0.142 38.592 39.000 -0.443 0.000 1.010 261 F HN 0.195 nan 8.300 nan 0.000 0.485 262 Y N -3.432 116.917 120.300 0.081 0.000 2.507 262 Y HA 0.076 4.622 4.550 -0.008 0.000 0.263 262 Y C 0.908 176.537 175.900 -0.452 0.000 1.093 262 Y CA 0.403 58.377 58.100 -0.210 0.000 1.285 262 Y CB -0.161 38.163 38.460 -0.226 0.000 1.115 262 Y HN 0.004 nan 8.280 nan 0.000 0.533 263 Y N -0.930 119.443 120.300 0.122 0.000 2.471 263 Y HA 0.411 4.955 4.550 -0.009 0.000 0.249 263 Y C 1.665 177.576 175.900 0.018 0.000 1.116 263 Y CA -0.209 57.928 58.100 0.062 0.000 1.240 263 Y CB 0.462 38.968 38.460 0.076 0.000 1.251 263 Y HN 0.094 nan 8.280 nan 0.000 0.527 264 G N 1.280 110.145 108.800 0.108 0.000 2.594 264 G HA2 -0.359 3.596 3.960 -0.008 0.000 0.297 264 G HA3 -0.359 3.596 3.960 -0.008 0.000 0.297 264 G C 1.070 176.026 174.900 0.093 0.000 1.273 264 G CA 0.532 45.669 45.100 0.062 0.000 0.974 264 G HN 0.182 nan 8.290 nan 0.000 0.552 265 K N 2.342 122.779 120.400 0.062 0.000 2.504 265 K HA 0.302 4.617 4.320 -0.008 0.000 0.195 265 K C 1.502 178.138 176.600 0.058 0.000 1.036 265 K CA 1.605 57.923 56.287 0.053 0.000 0.984 265 K CB -0.477 32.043 32.500 0.033 0.000 0.788 265 K HN 2.079 nan 8.250 nan 0.000 0.488 266 G N 1.074 109.928 108.800 0.089 0.000 2.447 266 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.220 266 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.220 266 G C -1.421 173.523 174.900 0.074 0.000 1.261 266 G CA -0.522 44.627 45.100 0.082 0.000 1.000 266 G HN 0.149 nan 8.290 nan 0.000 0.515 267 L N 1.516 122.770 121.223 0.052 0.000 2.331 267 L HA 0.678 5.013 4.340 -0.008 0.000 0.278 267 L C 1.197 178.091 176.870 0.040 0.000 1.106 267 L CA -0.492 54.377 54.840 0.048 0.000 0.824 267 L CB 0.418 42.498 42.059 0.036 0.000 1.142 267 L HN 0.875 nan 8.230 nan 0.000 0.443 268 I N 2.002 122.598 120.570 0.044 0.000 2.813 268 I HA 0.239 4.404 4.170 -0.008 0.000 0.287 268 I C -0.011 176.130 176.117 0.042 0.000 1.196 268 I CA 0.163 61.491 61.300 0.047 0.000 1.421 268 I CB 0.269 38.304 38.000 0.058 0.000 1.365 268 I HN 0.733 nan 8.210 nan 0.000 0.591 269 N N 5.266 123.991 118.700 0.042 0.000 2.623 269 N HA 0.146 4.881 4.740 -0.008 0.000 0.256 269 N C 0.036 175.572 175.510 0.044 0.000 1.045 269 N CA -0.568 52.504 53.050 0.037 0.000 0.863 269 N CB 1.788 40.294 38.487 0.031 0.000 1.182 269 N HN 0.691 nan 8.380 nan 0.000 0.523 270 V N 3.173 123.112 119.914 0.041 0.000 2.626 270 V HA -0.086 4.029 4.120 -0.008 0.000 0.252 270 V C 2.013 178.131 176.094 0.040 0.000 1.067 270 V CA 2.023 64.350 62.300 0.045 0.000 1.081 270 V CB -0.256 31.589 31.823 0.036 0.000 0.686 270 V HN 0.745 nan 8.190 nan 0.000 0.468 271 E N 0.013 120.230 120.200 0.029 0.000 2.031 271 E HA -0.204 4.141 4.350 -0.008 0.000 0.193 271 E C 2.209 178.838 176.600 0.048 0.000 0.994 271 E CA 1.487 57.906 56.400 0.031 0.000 0.800 271 E CB -0.319 29.395 29.700 0.023 0.000 0.752 271 E HN 0.656 nan 8.360 nan 0.000 0.447 272 A N 1.280 124.128 122.820 0.048 0.000 1.877 272 A HA -0.126 4.189 4.320 -0.008 0.000 0.216 272 A C 2.417 180.049 177.584 0.080 0.000 1.186 272 A CA 2.005 54.076 52.037 0.056 0.000 0.620 272 A CB -0.871 18.155 19.000 0.043 0.000 0.822 272 A HN 0.429 nan 8.150 nan 0.000 0.443 273 A N -0.277 122.596 122.820 0.088 0.000 1.902 273 A HA 0.168 4.483 4.320 -0.008 0.000 0.217 273 A C 2.329 180.036 177.584 0.205 0.000 1.181 273 A CA 1.977 54.093 52.037 0.130 0.000 0.623 273 A CB -0.856 18.217 19.000 0.121 0.000 0.818 273 A HN 1.155 nan 8.150 nan 0.000 0.443 274 A N -0.379 122.524 122.820 0.138 0.000 2.235 274 A HA 0.277 4.592 4.320 -0.008 0.000 0.208 274 A C 0.945 178.636 177.584 0.178 0.000 1.172 274 A CA 0.887 52.989 52.037 0.109 0.000 0.786 274 A CB -0.811 18.182 19.000 -0.012 0.000 0.804 274 A HN 0.912 nan 8.150 nan 0.000 0.479 275 Q N 0.000 119.902 119.800 0.170 0.000 2.315 275 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 275 Q CA 0.000 55.902 55.803 0.165 0.000 1.022 275 Q CB 0.000 28.859 28.738 0.201 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481