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 1ta6_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEIXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKEXXXG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQFG 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.099 174.090 0.016 0.000 1.270 1 c CA 0.000 56.286 56.329 -0.071 0.000 1.963 1 c CB 0.000 42.432 42.510 -0.130 0.000 2.134 2 G N 0.940 109.780 108.800 0.067 0.000 2.220 2 G HA2 -0.214 3.710 3.960 -0.060 0.000 0.269 2 G HA3 -0.214 3.710 3.960 -0.060 0.000 0.269 2 G C -0.259 174.853 174.900 0.353 0.000 0.977 2 G CA 0.764 45.927 45.100 0.106 0.000 0.634 2 G HN 1.398 nan 8.290 nan 0.000 0.539 3 L N 1.278 122.701 121.223 0.333 0.000 2.277 3 L HA 0.490 4.794 4.340 -0.060 0.000 0.284 3 L C 0.836 177.725 176.870 0.031 0.000 1.028 3 L CA -0.873 54.097 54.840 0.216 0.000 0.835 3 L CB 1.168 43.303 42.059 0.126 0.000 1.215 3 L HN 0.082 nan 8.230 nan 0.000 0.425 4 R N 3.916 124.490 120.500 0.123 0.000 2.347 4 R HA 0.142 4.446 4.340 -0.060 0.000 0.304 4 R C -1.593 174.640 176.300 -0.111 0.000 1.072 4 R CA -1.546 54.535 56.100 -0.033 0.000 0.980 4 R CB 0.571 30.924 30.300 0.088 0.000 0.986 4 R HN 0.299 nan 8.270 nan 0.000 0.448 5 P HA -0.191 nan 4.420 nan 0.000 0.216 5 P C 0.605 177.783 177.300 -0.203 0.000 1.153 5 P CA 1.421 64.383 63.100 -0.229 0.000 0.858 5 P CB 0.212 31.756 31.700 -0.261 0.000 0.789 6 L N -4.210 116.874 121.223 -0.231 0.000 2.591 6 L HA 0.114 4.418 4.340 -0.060 0.000 0.228 6 L C 1.183 177.627 176.870 -0.711 0.000 1.133 6 L CA 0.374 54.953 54.840 -0.435 0.000 0.880 6 L CB -0.216 41.535 42.059 -0.515 0.000 1.033 6 L HN -0.026 nan 8.230 nan 0.000 0.450 7 F N -0.878 119.025 119.950 -0.079 0.000 1.996 7 F HA 0.127 4.616 4.527 -0.064 0.000 0.222 7 F C 2.123 177.927 175.800 0.006 0.000 1.203 7 F CA -0.301 57.686 58.000 -0.021 0.000 1.296 7 F CB -0.208 38.800 39.000 0.013 0.000 1.782 7 F HN -0.306 nan 8.300 nan 0.000 0.334 8 E N 1.216 121.571 120.200 0.259 0.000 2.070 8 E HA -0.195 4.119 4.350 -0.060 0.000 0.197 8 E C 1.677 178.317 176.600 0.066 0.000 1.004 8 E CA 1.703 58.196 56.400 0.156 0.000 0.805 8 E CB -0.278 29.527 29.700 0.174 0.000 0.744 8 E HN 0.267 nan 8.360 nan 0.000 0.451 9 K N 0.210 120.625 120.400 0.024 0.000 2.362 9 K HA -0.061 4.223 4.320 -0.060 0.000 0.200 9 K C 1.319 177.901 176.600 -0.031 0.000 1.046 9 K CA 0.825 57.102 56.287 -0.017 0.000 0.952 9 K CB 0.078 32.543 32.500 -0.057 0.000 0.753 9 K HN 0.051 nan 8.250 nan 0.000 0.466 10 K N -0.132 120.244 120.400 -0.040 0.000 2.374 10 K HA 0.091 4.375 4.320 -0.060 0.000 0.202 10 K C 0.151 176.734 176.600 -0.028 0.000 1.040 10 K CA -0.002 56.251 56.287 -0.057 0.000 1.085 10 K CB 0.904 33.335 32.500 -0.115 0.000 0.873 10 K HN -0.110 nan 8.250 nan 0.000 0.539 11 S N 1.081 116.785 115.700 0.007 0.000 3.748 11 S HA -0.121 4.313 4.470 -0.060 0.000 0.329 11 S C -0.321 174.301 174.600 0.037 0.000 1.104 11 S CA 0.219 58.435 58.200 0.027 0.000 0.954 11 S CB -1.327 61.880 63.200 0.011 0.000 0.910 11 S HN 0.248 nan 8.310 nan 0.000 0.494 12 L N 1.214 122.471 121.223 0.057 0.000 2.329 12 L HA 0.619 4.923 4.340 -0.060 0.000 0.279 12 L C 0.774 177.799 176.870 0.258 0.000 1.014 12 L CA -0.818 54.072 54.840 0.085 0.000 0.814 12 L CB 1.480 43.513 42.059 -0.044 0.000 1.257 12 L HN 0.273 nan 8.230 nan 0.000 0.424 13 E N 1.652 121.990 120.200 0.231 0.000 2.961 13 E HA 0.690 5.004 4.350 -0.060 0.000 0.254 13 E C -0.326 176.446 176.600 0.286 0.000 1.192 13 E CA -0.504 56.039 56.400 0.238 0.000 1.069 13 E CB 1.515 31.290 29.700 0.125 0.000 1.338 13 E HN 0.442 nan 8.360 nan 0.000 0.596 17 V N 5.926 125.877 119.914 0.062 0.000 2.472 17 V HA 0.453 4.537 4.120 -0.060 0.000 0.290 17 V C 0.847 176.975 176.094 0.057 0.000 1.037 17 V CA -0.261 62.072 62.300 0.055 0.000 0.908 17 V CB 1.409 33.265 31.823 0.055 0.000 0.985 17 V HN 0.862 nan 8.190 nan 0.000 0.454 18 E N 1.389 121.616 120.200 0.044 0.000 2.971 18 E HA -0.186 4.128 4.350 -0.060 0.000 0.278 18 E C 0.580 177.204 176.600 0.041 0.000 1.009 18 E CA 1.054 57.477 56.400 0.039 0.000 0.862 18 E CB -1.219 28.506 29.700 0.042 0.000 1.436 18 E HN 0.983 nan 8.360 nan 0.000 0.434 19 G N -0.057 108.764 108.800 0.036 0.000 2.583 19 G HA2 0.646 4.570 3.960 -0.060 0.000 0.280 19 G HA3 0.646 4.570 3.960 -0.060 0.000 0.280 19 G C 0.042 174.950 174.900 0.014 0.000 1.376 19 G CA 0.347 45.464 45.100 0.027 0.000 1.043 19 G HN 0.283 nan 8.290 nan 0.000 0.538 20 S N -1.244 114.458 115.700 0.003 0.000 2.667 20 S HA 0.500 4.934 4.470 -0.060 0.000 0.292 20 S C -1.257 173.338 174.600 -0.008 0.000 1.126 20 S CA -0.918 57.284 58.200 0.002 0.000 0.881 20 S CB 2.049 65.253 63.200 0.006 0.000 1.132 20 S HN 0.457 nan 8.310 nan 0.000 0.492 21 D N 1.491 121.894 120.400 0.005 0.000 2.424 21 D HA 0.444 5.048 4.640 -0.060 0.000 0.244 21 D C 0.568 176.886 176.300 0.029 0.000 1.134 21 D CA 0.252 54.260 54.000 0.012 0.000 0.881 21 D CB 1.063 41.887 40.800 0.040 0.000 1.191 21 D HN 0.810 nan 8.370 nan 0.000 0.445 22 A N 2.835 125.678 122.820 0.037 0.000 2.366 22 A HA 0.166 4.450 4.320 -0.060 0.000 0.249 22 A C 0.486 178.153 177.584 0.139 0.000 1.084 22 A CA -0.282 51.781 52.037 0.044 0.000 0.794 22 A CB 0.437 19.440 19.000 0.004 0.000 1.034 22 A HN 0.539 nan 8.150 nan 0.000 0.491 23 E N 0.364 120.587 120.200 0.038 0.000 2.283 23 E HA 0.328 4.642 4.350 -0.060 0.000 0.267 23 E C -0.444 176.139 176.600 -0.028 0.000 1.045 23 E CA -0.819 55.606 56.400 0.041 0.000 0.884 23 E CB 0.863 30.629 29.700 0.110 0.000 1.106 23 E HN 0.458 nan 8.360 nan 0.000 0.408 24 I N 1.774 122.280 120.570 -0.107 0.000 2.683 24 I HA -0.014 4.120 4.170 -0.060 0.000 0.286 24 I C 1.502 177.663 176.117 0.072 0.000 1.175 24 I CA 1.004 62.216 61.300 -0.147 0.000 1.429 24 I CB -0.440 37.490 38.000 -0.117 0.000 1.371 24 I HN 0.944 nan 8.210 nan 0.000 0.569 25 G N 5.369 114.214 108.800 0.075 0.000 2.155 25 G HA2 -0.358 3.566 3.960 -0.060 0.000 0.257 25 G HA3 -0.358 3.566 3.960 -0.060 0.000 0.257 25 G C 0.987 175.919 174.900 0.054 0.000 0.983 25 G CA 0.683 45.823 45.100 0.067 0.000 0.676 25 G HN 0.642 nan 8.290 nan 0.000 0.528 26 M N 0.059 119.602 119.600 -0.096 0.000 2.254 26 M HA 0.155 4.599 4.480 -0.060 0.000 0.265 26 M C 0.753 176.631 176.300 -0.704 0.000 1.066 26 M CA 1.957 56.976 55.300 -0.469 0.000 1.123 26 M CB 0.236 32.598 32.600 -0.397 0.000 1.388 26 M HN 0.181 nan 8.290 nan 0.000 0.425 27 S N 1.148 116.422 115.700 -0.709 0.000 2.204 27 S HA 0.293 4.727 4.470 -0.060 0.000 0.147 27 S C -2.034 171.855 174.600 -1.185 0.000 1.711 27 S CA -0.997 56.489 58.200 -1.190 0.000 1.274 27 S CB 0.916 63.707 63.200 -0.681 0.000 1.257 27 S HN 0.307 nan 8.310 nan 0.000 0.404 28 P HA -0.032 nan 4.420 nan 0.000 0.236 28 P C 0.376 177.472 177.300 -0.340 0.000 1.172 28 P CA 0.583 63.352 63.100 -0.552 0.000 0.759 28 P CB -0.299 31.195 31.700 -0.342 0.000 0.843 29 W N -1.215 120.072 121.300 -0.020 0.000 3.177 29 W HA 0.427 5.056 4.660 -0.051 0.000 0.309 29 W C 0.600 177.140 176.519 0.036 0.000 1.224 29 W CA -0.631 56.713 57.345 -0.002 0.000 1.718 29 W CB -1.339 28.106 29.460 -0.025 0.000 1.078 29 W HN -0.181 nan 8.180 nan 0.000 0.618 30 Q N 2.388 122.182 119.800 -0.010 0.000 2.274 30 Q HA 0.298 4.602 4.340 -0.060 0.000 0.280 30 Q C -0.769 175.356 176.000 0.207 0.000 1.047 30 Q CA 0.343 56.203 55.803 0.094 0.000 0.907 30 Q CB 0.860 29.530 28.738 -0.112 0.000 1.171 30 Q HN 0.119 nan 8.270 nan 0.000 0.381 31 V N 5.807 125.885 119.914 0.274 0.000 2.680 31 V HA 0.451 4.535 4.120 -0.060 0.000 0.309 31 V C -0.389 175.936 176.094 0.385 0.000 1.052 31 V CA -0.875 61.602 62.300 0.295 0.000 0.908 31 V CB 1.890 33.853 31.823 0.232 0.000 1.001 31 V HN 0.953 nan 8.190 nan 0.000 0.431 32 M N 5.091 124.882 119.600 0.318 0.000 2.205 32 M HA 0.559 5.003 4.480 -0.060 0.000 0.344 32 M C -1.567 174.841 176.300 0.180 0.000 1.085 32 M CA -0.533 54.918 55.300 0.251 0.000 1.001 32 M CB 1.132 33.653 32.600 -0.130 0.000 1.626 32 M HN 0.547 nan 8.290 nan 0.000 0.442 33 L N 5.555 126.896 121.223 0.197 0.000 2.281 33 L HA 0.417 4.721 4.340 -0.060 0.000 0.285 33 L C -1.220 175.775 176.870 0.209 0.000 1.074 33 L CA -0.239 54.701 54.840 0.167 0.000 0.817 33 L CB 0.784 42.917 42.059 0.123 0.000 1.168 33 L HN 0.667 nan 8.230 nan 0.000 0.434 34 F N 4.362 124.314 119.950 0.003 0.000 2.507 34 F HA 0.507 5.011 4.527 -0.038 0.000 0.325 34 F C 0.256 176.048 175.800 -0.013 0.000 1.116 34 F CA -0.608 57.381 58.000 -0.018 0.000 0.930 34 F CB 1.439 40.417 39.000 -0.036 0.000 1.146 34 F HN 0.383 nan 8.300 nan 0.000 0.447 35 R N 1.434 121.579 120.500 -0.592 0.000 2.523 35 R HA 0.504 4.808 4.340 -0.060 0.000 0.229 35 R C -0.400 175.564 176.300 -0.560 0.000 1.265 35 R CA -0.609 55.232 56.100 -0.432 0.000 1.081 35 R CB 0.879 30.976 30.300 -0.338 0.000 1.540 35 R HN 0.693 nan 8.270 nan 0.000 0.560 36 S N 2.934 118.559 115.700 -0.125 0.000 2.506 36 S HA 0.088 4.522 4.470 -0.060 0.000 0.291 36 S C -1.832 172.708 174.600 -0.100 0.000 1.230 36 S CA -0.949 57.192 58.200 -0.097 0.000 1.107 36 S CB 0.127 63.291 63.200 -0.060 0.000 0.942 36 S HN 0.398 nan 8.310 nan 0.000 0.502 37 P HA 0.124 nan 4.420 nan 0.000 0.274 37 P C -0.726 176.448 177.300 -0.210 0.000 1.256 37 P CA -0.590 62.440 63.100 -0.116 0.000 0.795 37 P CB 0.554 32.201 31.700 -0.089 0.000 1.038 38 Q N 1.314 120.996 119.800 -0.196 0.000 2.296 38 Q HA 0.170 4.474 4.340 -0.060 0.000 0.263 38 Q C 0.256 176.004 176.000 -0.420 0.000 1.026 38 Q CA 0.460 56.042 55.803 -0.369 0.000 0.912 38 Q CB 0.578 29.334 28.738 0.030 0.000 1.198 38 Q HN 0.563 nan 8.270 nan 0.000 0.407 39 E N 1.030 120.727 120.200 -0.838 0.000 2.388 39 E HA 0.323 4.637 4.350 -0.060 0.000 0.280 39 E C -1.357 175.028 176.600 -0.358 0.000 1.019 39 E CA -1.002 55.166 56.400 -0.387 0.000 0.806 39 E CB 0.810 30.392 29.700 -0.198 0.000 1.246 39 E HN 0.292 nan 8.360 nan 0.000 0.443 40 L N 3.000 124.226 121.223 0.005 0.000 2.433 40 L HA 0.205 4.509 4.340 -0.060 0.000 0.275 40 L C -0.229 176.670 176.870 0.049 0.000 1.128 40 L CA 0.122 55.031 54.840 0.115 0.000 0.875 40 L CB 0.251 42.386 42.059 0.125 0.000 1.171 40 L HN 0.821 nan 8.230 nan 0.000 0.463 41 L N 3.897 125.150 121.223 0.050 0.000 2.145 41 L HA 0.184 4.488 4.340 -0.060 0.000 0.201 41 L C 0.527 177.448 176.870 0.085 0.000 1.075 41 L CA 0.336 55.200 54.840 0.040 0.000 0.773 41 L CB 0.035 42.102 42.059 0.012 0.000 0.936 41 L HN 0.662 nan 8.230 nan 0.000 0.451 42 c N -2.265 116.408 118.600 0.122 0.000 3.249 42 c HA 0.580 5.114 4.570 -0.060 0.000 0.350 42 c C 0.340 174.558 174.090 0.213 0.000 1.431 42 c CA -0.966 55.448 56.329 0.143 0.000 1.209 42 c CB 0.904 43.458 42.510 0.072 0.000 1.546 42 c HN 0.430 nan 8.230 nan 0.000 0.450 43 G N -0.134 108.794 108.800 0.215 0.000 2.531 43 G HA2 0.909 4.833 3.960 -0.060 0.000 0.313 43 G HA3 0.909 4.833 3.960 -0.060 0.000 0.313 43 G C -0.648 174.375 174.900 0.204 0.000 1.238 43 G CA 0.403 45.659 45.100 0.260 0.000 0.994 43 G HN 1.768 nan 8.290 nan 0.000 0.493 44 A N -1.152 121.798 122.820 0.218 0.000 2.438 44 A HA 0.818 5.102 4.320 -0.060 0.000 0.301 44 A C -0.487 177.232 177.584 0.224 0.000 1.101 44 A CA 0.223 52.380 52.037 0.200 0.000 0.621 44 A CB 0.813 19.926 19.000 0.188 0.000 1.350 44 A HN 2.207 nan 8.150 nan 0.000 0.496 45 S N -0.788 115.046 115.700 0.223 0.000 2.564 45 S HA 0.692 5.126 4.470 -0.060 0.000 0.274 45 S C -1.363 173.378 174.600 0.236 0.000 1.124 45 S CA -0.559 57.791 58.200 0.251 0.000 0.869 45 S CB 1.434 64.772 63.200 0.230 0.000 1.105 45 S HN 1.857 nan 8.310 nan 0.000 0.472 46 L N 3.041 124.419 121.223 0.259 0.000 2.260 46 L HA 0.555 4.859 4.340 -0.060 0.000 0.289 46 L C 0.571 177.544 176.870 0.172 0.000 1.057 46 L CA -0.394 54.580 54.840 0.222 0.000 0.811 46 L CB 0.529 42.713 42.059 0.210 0.000 1.184 46 L HN 0.853 nan 8.230 nan 0.000 0.429 47 I N 1.049 121.723 120.570 0.173 0.000 4.057 47 I HA 0.404 4.538 4.170 -0.060 0.000 0.334 47 I C 0.371 176.562 176.117 0.123 0.000 1.308 47 I CA 0.236 61.603 61.300 0.112 0.000 1.125 47 I CB 0.035 38.099 38.000 0.106 0.000 1.034 47 I HN 0.591 nan 8.210 nan 0.000 0.401 48 S N 0.472 116.299 115.700 0.211 0.000 2.683 48 S HA 0.170 4.604 4.470 -0.060 0.000 0.269 48 S C -0.159 174.675 174.600 0.390 0.000 1.165 48 S CA -0.015 58.354 58.200 0.281 0.000 0.840 48 S CB 0.822 64.202 63.200 0.300 0.000 1.169 48 S HN 0.273 nan 8.310 nan 0.000 0.490 49 D N -0.413 120.242 120.400 0.426 0.000 2.363 49 D HA 0.081 4.685 4.640 -0.060 0.000 0.220 49 D C 1.123 177.518 176.300 0.159 0.000 0.994 49 D CA 0.446 54.631 54.000 0.309 0.000 0.890 49 D CB -0.118 40.677 40.800 -0.009 0.000 0.906 49 D HN 0.448 nan 8.370 nan 0.000 0.530 50 R N -1.733 118.862 120.500 0.160 0.000 2.521 50 R HA 0.249 4.553 4.340 -0.060 0.000 0.289 50 R C -1.057 175.113 176.300 -0.217 0.000 0.936 50 R CA -0.238 55.832 56.100 -0.050 0.000 1.089 50 R CB 0.433 30.663 30.300 -0.117 0.000 1.348 50 R HN -0.015 nan 8.270 nan 0.000 0.536 51 W N -0.238 121.128 121.300 0.110 0.000 2.736 51 W HA 0.607 5.232 4.660 -0.060 0.000 0.335 51 W C -0.949 175.640 176.519 0.117 0.000 1.059 51 W CA -0.807 56.600 57.345 0.103 0.000 1.226 51 W CB 1.936 31.441 29.460 0.075 0.000 1.416 51 W HN -0.393 nan 8.180 nan 0.000 0.505 52 V N 4.230 124.369 119.914 0.376 0.000 2.656 52 V HA 0.466 4.550 4.120 -0.060 0.000 0.307 52 V C -0.988 175.283 176.094 0.295 0.000 1.051 52 V CA -1.081 61.388 62.300 0.282 0.000 0.893 52 V CB 1.665 33.613 31.823 0.209 0.000 0.999 52 V HN 0.363 nan 8.190 nan 0.000 0.426 53 L N 3.907 125.280 121.223 0.249 0.000 2.317 53 L HA 0.901 5.205 4.340 -0.060 0.000 0.281 53 L C -0.071 176.922 176.870 0.205 0.000 1.024 53 L CA 0.851 55.833 54.840 0.236 0.000 0.810 53 L CB 1.894 44.079 42.059 0.211 0.000 1.240 53 L HN 0.872 nan 8.230 nan 0.000 0.427 54 T N 2.779 117.447 114.554 0.190 0.000 2.731 54 T HA 0.796 5.110 4.350 -0.060 0.000 0.300 54 T C -1.408 173.346 174.700 0.090 0.000 1.283 54 T CA -0.071 62.109 62.100 0.133 0.000 1.005 54 T CB 1.205 70.136 68.868 0.105 0.000 1.420 54 T HN 0.869 nan 8.240 nan 0.000 0.503 55 A N 0.835 123.657 122.820 0.004 0.000 2.331 55 A HA 0.705 4.989 4.320 -0.060 0.000 0.283 55 A C 1.494 178.972 177.584 -0.177 0.000 1.142 55 A CA 0.262 52.260 52.037 -0.065 0.000 0.812 55 A CB 0.246 19.161 19.000 -0.142 0.000 1.074 55 A HN 1.209 nan 8.150 nan 0.000 0.497 56 A N 1.514 124.198 122.820 -0.228 0.000 1.978 56 A HA -0.175 4.109 4.320 -0.060 0.000 0.220 56 A C 1.779 179.145 177.584 -0.363 0.000 1.170 56 A CA 1.791 53.571 52.037 -0.428 0.000 0.636 56 A CB -1.008 17.418 19.000 -0.957 0.000 0.810 56 A HN 1.099 nan 8.150 nan 0.000 0.448 57 H N -1.937 117.022 119.070 -0.185 0.000 2.545 57 H HA -0.065 4.455 4.556 -0.060 0.000 0.282 57 H C 1.736 177.086 175.328 0.037 0.000 1.020 57 H CA 1.267 57.347 56.048 0.055 0.000 1.243 57 H CB -0.719 29.160 29.762 0.195 0.000 1.377 57 H HN 0.424 nan 8.280 nan 0.000 0.581 58 c N 1.118 119.536 118.600 -0.303 0.000 2.446 58 c HA 0.178 4.712 4.570 -0.060 0.000 0.279 58 c C 1.519 175.577 174.090 -0.053 0.000 1.366 58 c CA -0.070 56.156 56.329 -0.172 0.000 1.763 58 c CB -0.687 41.716 42.510 -0.178 0.000 1.929 58 c HN 0.353 nan 8.230 nan 0.000 0.509 59 L N 0.011 121.201 121.223 -0.054 0.000 2.331 59 L HA 0.466 4.770 4.340 -0.060 0.000 0.268 59 L C 0.682 177.540 176.870 -0.021 0.000 1.015 59 L CA -0.204 54.617 54.840 -0.031 0.000 0.807 59 L CB 1.076 43.117 42.059 -0.029 0.000 1.293 59 L HN 0.106 nan 8.230 nan 0.000 0.451 60 T N -3.694 110.838 114.554 -0.038 0.000 2.922 60 T HA 0.293 4.607 4.350 -0.060 0.000 0.281 60 T C 0.743 175.418 174.700 -0.042 0.000 1.005 60 T CA -0.625 61.449 62.100 -0.043 0.000 0.982 60 T CB 1.474 70.316 68.868 -0.044 0.000 1.158 60 T HN 0.539 nan 8.240 nan 0.000 0.566 61 E N 0.785 120.953 120.200 -0.053 0.000 2.065 61 E HA -0.174 4.140 4.350 -0.060 0.000 0.201 61 E C 1.886 178.466 176.600 -0.034 0.000 1.016 61 E CA 2.034 58.405 56.400 -0.049 0.000 0.818 61 E CB -0.628 29.032 29.700 -0.067 0.000 0.749 61 E HN 0.741 nan 8.360 nan 0.000 0.453 62 N N 0.386 119.066 118.700 -0.034 0.000 2.520 62 N HA -0.088 4.616 4.740 -0.060 0.000 0.185 62 N C 0.456 175.951 175.510 -0.024 0.000 1.068 62 N CA 1.024 54.059 53.050 -0.026 0.000 0.911 62 N CB 0.098 38.569 38.487 -0.027 0.000 0.961 62 N HN 0.184 nan 8.380 nan 0.000 0.446 63 D N -0.359 120.024 120.400 -0.028 0.000 2.289 63 D HA 0.093 4.697 4.640 -0.060 0.000 0.207 63 D C 0.043 176.323 176.300 -0.032 0.000 0.966 63 D CA 0.642 54.621 54.000 -0.034 0.000 0.868 63 D CB 0.307 41.083 40.800 -0.040 0.000 0.943 63 D HN 0.230 nan 8.370 nan 0.000 0.514 64 L N -0.617 120.598 121.223 -0.013 0.000 2.309 64 L HA 0.569 4.873 4.340 -0.060 0.000 0.261 64 L C -0.698 176.199 176.870 0.045 0.000 1.021 64 L CA -1.061 53.785 54.840 0.011 0.000 0.823 64 L CB 1.974 44.043 42.059 0.016 0.000 1.366 64 L HN -0.285 nan 8.230 nan 0.000 0.423 65 L N 0.898 122.180 121.223 0.098 0.000 2.370 65 L HA 0.643 4.947 4.340 -0.060 0.000 0.266 65 L C -1.000 175.949 176.870 0.132 0.000 1.002 65 L CA -0.987 53.924 54.840 0.118 0.000 0.818 65 L CB 2.708 44.868 42.059 0.169 0.000 1.325 65 L HN 0.249 nan 8.230 nan 0.000 0.418 66 V N 2.735 122.708 119.914 0.099 0.000 2.370 66 V HA 0.428 4.512 4.120 -0.060 0.000 0.283 66 V C -0.202 175.942 176.094 0.083 0.000 1.023 66 V CA -0.513 61.848 62.300 0.102 0.000 0.857 66 V CB 1.561 33.439 31.823 0.093 0.000 0.985 66 V HN 0.649 nan 8.190 nan 0.000 0.443 67 R N 5.959 126.502 120.500 0.071 0.000 2.288 67 R HA 0.635 4.939 4.340 -0.060 0.000 0.326 67 R C -1.042 175.297 176.300 0.065 0.000 0.959 67 R CA -0.377 55.734 56.100 0.018 0.000 0.834 67 R CB 1.396 31.634 30.300 -0.104 0.000 1.157 67 R HN 0.591 nan 8.270 nan 0.000 0.470 68 I N 0.529 121.147 120.570 0.080 0.000 2.460 68 I HA 0.441 4.575 4.170 -0.060 0.000 0.298 68 I C 1.105 177.281 176.117 0.098 0.000 0.989 68 I CA -0.457 60.914 61.300 0.119 0.000 1.173 68 I CB 1.983 40.067 38.000 0.140 0.000 1.338 68 I HN 0.857 nan 8.210 nan 0.000 0.456 69 G N 3.308 112.183 108.800 0.124 0.000 2.157 69 G HA2 -0.206 3.718 3.960 -0.060 0.000 0.239 69 G HA3 -0.206 3.718 3.960 -0.060 0.000 0.239 69 G C 0.142 175.090 174.900 0.079 0.000 0.982 69 G CA -0.465 44.704 45.100 0.114 0.000 0.650 69 G HN 0.586 nan 8.290 nan 0.000 0.527 70 K N -0.970 119.512 120.400 0.138 0.000 2.168 70 K HA 0.548 4.832 4.320 -0.060 0.000 0.258 70 K C 0.774 177.597 176.600 0.371 0.000 1.010 70 K CA -0.078 56.308 56.287 0.164 0.000 0.929 70 K CB 1.060 33.586 32.500 0.043 0.000 0.998 70 K HN 0.323 nan 8.250 nan 0.000 0.479 71 H N -0.400 118.781 119.070 0.186 0.000 2.089 71 H HA 0.098 4.605 4.556 -0.080 0.000 0.206 71 H C 0.063 175.588 175.328 0.328 0.000 0.872 71 H CA 0.274 56.458 56.048 0.226 0.000 0.979 71 H CB 0.318 30.114 29.762 0.057 0.000 1.266 71 H HN 0.476 nan 8.280 nan 0.000 0.389 72 S N 0.748 116.491 115.700 0.072 0.000 2.565 72 S HA 0.127 4.561 4.470 -0.060 0.000 0.276 72 S C 1.469 175.958 174.600 -0.185 0.000 1.326 72 S CA -0.264 57.908 58.200 -0.047 0.000 1.045 72 S CB 0.958 64.122 63.200 -0.060 0.000 0.918 72 S HN 0.544 nan 8.310 nan 0.000 0.505 73 R N 1.956 122.325 120.500 -0.218 0.000 2.066 73 R HA -0.072 4.232 4.340 -0.060 0.000 0.232 73 R C 1.966 178.038 176.300 -0.380 0.000 1.131 73 R CA 2.187 57.967 56.100 -0.533 0.000 0.955 73 R CB -0.789 29.404 30.300 -0.178 0.000 0.851 73 R HN 0.857 nan 8.270 nan 0.000 0.432 74 T N -1.335 113.105 114.554 -0.190 0.000 3.040 74 T HA 0.231 4.545 4.350 -0.060 0.000 0.252 74 T C 0.672 175.301 174.700 -0.118 0.000 1.064 74 T CA -0.403 61.621 62.100 -0.127 0.000 1.110 74 T CB 0.110 68.949 68.868 -0.049 0.000 0.921 74 T HN -0.029 nan 8.240 nan 0.000 0.480 75 R N 1.228 121.661 120.500 -0.111 0.000 2.539 75 R HA 0.426 4.730 4.340 -0.060 0.000 0.275 75 R C -0.165 176.086 176.300 -0.081 0.000 1.077 75 R CA -0.772 55.285 56.100 -0.071 0.000 1.097 75 R CB 0.202 30.469 30.300 -0.056 0.000 1.018 75 R HN 0.405 nan 8.270 nan 0.000 0.483 76 Y N 1.627 121.842 120.300 -0.140 0.000 2.576 76 Y HA 0.410 4.932 4.550 -0.045 0.000 0.406 76 Y C -0.000 175.832 175.900 -0.112 0.000 1.381 76 Y CA -0.586 57.424 58.100 -0.149 0.000 1.763 76 Y CB 0.785 39.170 38.460 -0.125 0.000 1.736 76 Y HN 0.551 nan 8.280 nan 0.000 0.634 77 R N 1.067 121.194 120.500 -0.622 0.000 2.563 77 R HA 0.208 4.512 4.340 -0.060 0.000 0.262 77 R C -0.854 175.305 176.300 -0.235 0.000 1.128 77 R CA 0.254 56.102 56.100 -0.419 0.000 0.969 77 R CB 0.321 30.570 30.300 -0.085 0.000 1.251 77 R HN 0.992 nan 8.270 nan 0.000 0.442 78 N N 1.845 120.444 118.700 -0.167 0.000 2.955 78 N HA -0.259 4.445 4.740 -0.060 0.000 0.230 78 N C 0.454 175.896 175.510 -0.113 0.000 0.891 78 N CA 1.453 54.447 53.050 -0.093 0.000 1.002 78 N CB -0.744 37.708 38.487 -0.059 0.000 1.063 78 N HN 0.509 nan 8.380 nan 0.000 0.601 79 I N 0.655 121.102 120.570 -0.206 0.000 3.523 79 I HA 0.010 4.144 4.170 -0.060 0.000 0.244 79 I C 1.125 177.147 176.117 -0.158 0.000 1.110 79 I CA -0.043 61.112 61.300 -0.241 0.000 1.517 79 I CB 0.043 37.794 38.000 -0.415 0.000 1.505 79 I HN 0.161 nan 8.210 nan 0.000 0.460 80 E N 2.816 122.887 120.200 -0.215 0.000 2.392 80 E HA 0.200 4.514 4.350 -0.060 0.000 0.259 80 E C -0.736 175.817 176.600 -0.078 0.000 1.108 80 E CA -0.333 55.986 56.400 -0.134 0.000 0.916 80 E CB 0.713 30.300 29.700 -0.189 0.000 0.989 80 E HN -0.022 nan 8.360 nan 0.000 0.432 81 K N 2.169 122.568 120.400 -0.002 0.000 2.426 81 K HA 0.415 4.699 4.320 -0.060 0.000 0.254 81 K C -0.767 175.863 176.600 0.049 0.000 0.936 81 K CA -0.606 55.704 56.287 0.038 0.000 0.801 81 K CB 1.742 34.280 32.500 0.063 0.000 1.139 81 K HN 0.566 nan 8.250 nan 0.000 0.424 82 I N 2.143 122.753 120.570 0.065 0.000 2.315 82 I HA 0.199 4.333 4.170 -0.060 0.000 0.291 82 I C 0.098 176.246 176.117 0.053 0.000 1.006 82 I CA -0.268 61.068 61.300 0.061 0.000 1.265 82 I CB 1.471 39.516 38.000 0.074 0.000 1.387 82 I HN 0.350 nan 8.210 nan 0.000 0.475 83 S N 6.620 122.351 115.700 0.052 0.000 2.607 83 S HA 0.622 5.056 4.470 -0.060 0.000 0.303 83 S C -0.407 174.213 174.600 0.032 0.000 1.086 83 S CA -0.757 57.466 58.200 0.039 0.000 0.995 83 S CB 2.274 65.498 63.200 0.040 0.000 1.084 83 S HN 0.511 nan 8.310 nan 0.000 0.507 84 M N 1.961 121.568 119.600 0.013 0.000 2.478 84 M HA 0.511 4.955 4.480 -0.060 0.000 0.327 84 M C -1.451 174.839 176.300 -0.017 0.000 1.187 84 M CA -0.648 54.654 55.300 0.002 0.000 1.022 84 M CB 0.928 33.525 32.600 -0.005 0.000 1.629 84 M HN 0.495 nan 8.290 nan 0.000 0.461 85 L N 1.791 123.000 121.223 -0.023 0.000 2.325 85 L HA 0.321 4.625 4.340 -0.060 0.000 0.279 85 L C 0.768 177.597 176.870 -0.068 0.000 1.054 85 L CA -0.146 54.666 54.840 -0.047 0.000 0.804 85 L CB 1.392 43.429 42.059 -0.036 0.000 1.200 85 L HN 0.805 nan 8.230 nan 0.000 0.436 86 E N 1.461 121.601 120.200 -0.100 0.000 2.132 86 E HA 0.054 4.368 4.350 -0.060 0.000 0.193 86 E C -0.118 176.405 176.600 -0.129 0.000 0.951 86 E CA 0.530 56.869 56.400 -0.103 0.000 0.843 86 E CB 0.687 30.318 29.700 -0.116 0.000 0.807 86 E HN 0.399 nan 8.360 nan 0.000 0.467 87 K N -0.064 120.232 120.400 -0.173 0.000 2.562 87 K HA 0.445 4.729 4.320 -0.060 0.000 0.267 87 K C -1.796 174.602 176.600 -0.336 0.000 0.938 87 K CA -0.398 55.705 56.287 -0.306 0.000 0.840 87 K CB 1.519 33.751 32.500 -0.447 0.000 1.390 87 K HN 0.021 nan 8.250 nan 0.000 0.428 88 I N 3.519 123.847 120.570 -0.403 0.000 2.493 88 I HA 0.420 4.554 4.170 -0.060 0.000 0.298 88 I C -0.979 174.904 176.117 -0.389 0.000 0.998 88 I CA -0.970 60.200 61.300 -0.216 0.000 1.137 88 I CB 1.278 39.224 38.000 -0.090 0.000 1.310 88 I HN 0.527 nan 8.210 nan 0.000 0.445 89 Y N 5.945 126.332 120.300 0.144 0.000 2.326 89 Y HA 0.523 5.036 4.550 -0.061 0.000 0.329 89 Y C -0.153 175.965 175.900 0.364 0.000 0.973 89 Y CA -0.564 57.664 58.100 0.213 0.000 1.162 89 Y CB 1.333 39.914 38.460 0.201 0.000 1.147 89 Y HN 0.278 nan 8.280 nan 0.000 0.456 90 I N 3.274 124.076 120.570 0.388 0.000 2.437 90 I HA 0.173 4.307 4.170 -0.060 0.000 0.298 90 I C 0.359 176.598 176.117 0.205 0.000 0.984 90 I CA -0.971 60.477 61.300 0.246 0.000 1.214 90 I CB 0.990 39.062 38.000 0.120 0.000 1.365 90 I HN 0.625 nan 8.210 nan 0.000 0.469 91 H N 8.367 127.258 119.070 -0.298 0.000 3.034 91 H HA 0.024 4.544 4.556 -0.060 0.000 0.324 91 H C -1.630 173.602 175.328 -0.161 0.000 1.015 91 H CA -0.955 54.661 56.048 -0.719 0.000 1.429 91 H CB 1.305 30.508 29.762 -0.931 0.000 1.429 91 H HN 0.379 nan 8.280 nan 0.000 0.585 92 P HA -0.141 nan 4.420 nan 0.000 0.218 92 P C 0.434 177.849 177.300 0.193 0.000 1.148 92 P CA 1.348 64.482 63.100 0.057 0.000 0.822 92 P CB 0.258 31.959 31.700 0.002 0.000 0.784 93 R N -1.223 119.525 120.500 0.413 0.000 2.586 93 R HA 0.124 4.428 4.340 -0.060 0.000 0.306 93 R C 0.252 176.625 176.300 0.121 0.000 1.079 93 R CA -0.694 55.544 56.100 0.229 0.000 1.083 93 R CB -0.628 29.773 30.300 0.168 0.000 1.306 93 R HN 0.178 nan 8.270 nan 0.000 0.567 94 Y N 1.914 122.250 120.300 0.060 0.000 2.632 94 Y HA -0.011 4.504 4.550 -0.059 0.000 0.329 94 Y C -0.138 175.756 175.900 -0.010 0.000 1.174 94 Y CA -0.884 57.219 58.100 0.004 0.000 1.469 94 Y CB 0.166 38.689 38.460 0.106 0.000 1.242 94 Y HN -0.062 nan 8.280 nan 0.000 0.540 95 N N 8.384 126.889 118.700 -0.323 0.000 2.817 95 N HA 0.084 4.788 4.740 -0.060 0.000 0.234 95 N C -0.592 174.519 175.510 -0.665 0.000 1.066 95 N CA -0.770 51.962 53.050 -0.530 0.000 0.926 95 N CB -0.156 38.136 38.487 -0.326 0.000 1.176 95 N HN 0.723 nan 8.380 nan 0.000 0.506 96 W N 3.660 124.442 121.300 -0.863 0.000 2.564 96 W HA 0.239 4.863 4.660 -0.059 0.000 0.447 96 W C 0.817 177.131 176.519 -0.341 0.000 0.701 96 W CA -0.634 56.334 57.345 -0.628 0.000 2.223 96 W CB -0.678 28.428 29.460 -0.591 0.000 0.990 96 W HN 0.551 nan 8.180 nan 0.000 0.698 97 E N 3.162 123.144 120.200 -0.363 0.000 2.240 97 E HA -0.361 3.953 4.350 -0.060 0.000 0.236 97 E C 0.903 177.285 176.600 -0.364 0.000 1.085 97 E CA 3.110 59.325 56.400 -0.308 0.000 0.979 97 E CB -0.152 29.381 29.700 -0.277 0.000 0.845 97 E HN 0.466 nan 8.360 nan 0.000 0.483 98 N N -1.155 117.312 118.700 -0.387 0.000 2.232 98 N HA 0.098 4.802 4.740 -0.060 0.000 0.240 98 N C -0.147 175.064 175.510 -0.498 0.000 1.307 98 N CA 0.086 52.804 53.050 -0.555 0.000 0.859 98 N CB -0.001 38.236 38.487 -0.416 0.000 1.260 98 N HN 0.298 nan 8.380 nan 0.000 0.501 99 L N 0.062 121.107 121.223 -0.298 0.000 3.597 99 L HA -0.235 4.069 4.340 -0.060 0.000 0.440 99 L C -0.694 176.229 176.870 0.087 0.000 1.277 99 L CA 0.532 55.354 54.840 -0.030 0.000 0.852 99 L CB -1.597 40.476 42.059 0.023 0.000 1.708 99 L HN 0.291 nan 8.230 nan 0.000 0.885 100 D N 1.298 121.691 120.400 -0.012 0.000 2.350 100 D HA 0.335 4.939 4.640 -0.060 0.000 0.249 100 D C 0.831 177.150 176.300 0.032 0.000 1.119 100 D CA 0.150 54.156 54.000 0.010 0.000 0.886 100 D CB 0.504 41.264 40.800 -0.067 0.000 1.195 100 D HN 0.220 nan 8.370 nan 0.000 0.437 101 R N 1.943 122.440 120.500 -0.005 0.000 3.332 101 R HA -0.201 4.103 4.340 -0.060 0.000 0.263 101 R C -0.853 175.462 176.300 0.026 0.000 1.053 101 R CA 0.417 56.434 56.100 -0.137 0.000 0.705 101 R CB -1.663 28.340 30.300 -0.496 0.000 1.166 101 R HN 0.459 nan 8.270 nan 0.000 0.427 102 D N 1.432 121.917 120.400 0.143 0.000 2.508 102 D HA 0.334 4.938 4.640 -0.060 0.000 0.224 102 D C -0.195 176.124 176.300 0.032 0.000 1.171 102 D CA 0.175 54.268 54.000 0.154 0.000 1.006 102 D CB 0.162 41.150 40.800 0.313 0.000 1.073 102 D HN 0.390 nan 8.370 nan 0.000 0.513 103 I N 1.150 121.675 120.570 -0.075 0.000 2.752 103 I HA 0.665 4.799 4.170 -0.060 0.000 0.295 103 I C -1.827 174.305 176.117 0.024 0.000 1.219 103 I CA -0.635 60.673 61.300 0.014 0.000 1.030 103 I CB 1.757 39.803 38.000 0.076 0.000 1.259 103 I HN 0.294 nan 8.210 nan 0.000 0.423 104 A N 7.110 130.051 122.820 0.202 0.000 2.574 104 A HA 0.779 5.063 4.320 -0.060 0.000 0.297 104 A C -2.136 175.700 177.584 0.419 0.000 1.062 104 A CA -0.485 51.754 52.037 0.337 0.000 0.686 104 A CB 1.709 20.800 19.000 0.152 0.000 1.285 104 A HN 0.613 nan 8.150 nan 0.000 0.403 105 L N 1.556 123.094 121.223 0.526 0.000 2.334 105 L HA 0.688 4.992 4.340 -0.060 0.000 0.276 105 L C -0.482 176.709 176.870 0.536 0.000 1.014 105 L CA -0.324 54.804 54.840 0.481 0.000 0.815 105 L CB 1.954 44.222 42.059 0.349 0.000 1.268 105 L HN 0.771 nan 8.230 nan 0.000 0.428 106 M N 3.373 123.248 119.600 0.458 0.000 2.190 106 M HA 0.371 4.815 4.480 -0.060 0.000 0.312 106 M C -0.782 175.563 176.300 0.075 0.000 0.990 106 M CA -0.619 54.838 55.300 0.261 0.000 0.927 106 M CB 2.156 34.848 32.600 0.154 0.000 1.571 106 M HN 0.262 nan 8.290 nan 0.000 0.427 107 K N 3.935 124.209 120.400 -0.211 0.000 2.248 107 K HA 0.566 4.850 4.320 -0.060 0.000 0.281 107 K C -1.194 175.188 176.600 -0.363 0.000 1.054 107 K CA -0.278 55.566 56.287 -0.738 0.000 0.903 107 K CB 0.704 32.690 32.500 -0.856 0.000 1.077 107 K HN 0.690 nan 8.250 nan 0.000 0.474 108 L N 4.766 125.794 121.223 -0.324 0.000 2.436 108 L HA 0.187 4.491 4.340 -0.060 0.000 0.265 108 L C 1.484 178.264 176.870 -0.149 0.000 1.168 108 L CA -0.410 54.335 54.840 -0.158 0.000 0.815 108 L CB 0.759 42.766 42.059 -0.086 0.000 1.109 108 L HN 0.773 nan 8.230 nan 0.000 0.462 109 K N 0.704 121.052 120.400 -0.088 0.000 2.032 109 K HA -0.055 4.229 4.320 -0.060 0.000 0.209 109 K C 0.208 176.771 176.600 -0.061 0.000 1.048 109 K CA 1.360 57.606 56.287 -0.069 0.000 0.927 109 K CB 0.109 32.584 32.500 -0.042 0.000 0.712 109 K HN 0.376 nan 8.250 nan 0.000 0.441 110 K N 0.110 120.480 120.400 -0.050 0.000 2.477 110 K HA 0.366 4.650 4.320 -0.060 0.000 0.255 110 K C -2.788 173.789 176.600 -0.039 0.000 0.952 110 K CA -2.329 53.934 56.287 -0.040 0.000 0.826 110 K CB 1.791 34.276 32.500 -0.025 0.000 1.331 110 K HN -0.247 nan 8.250 nan 0.000 0.437 111 P HA 0.054 nan 4.420 nan 0.000 0.267 111 P C -0.510 176.769 177.300 -0.034 0.000 1.200 111 P CA -0.333 62.743 63.100 -0.039 0.000 0.772 111 P CB 0.485 32.149 31.700 -0.060 0.000 0.855 112 V N 1.417 121.326 119.914 -0.009 0.000 2.716 112 V HA 0.585 4.669 4.120 -0.060 0.000 0.304 112 V C 0.438 176.477 176.094 -0.092 0.000 1.053 112 V CA -0.771 61.544 62.300 0.025 0.000 0.984 112 V CB 1.199 33.112 31.823 0.150 0.000 1.021 112 V HN 0.621 nan 8.190 nan 0.000 0.467 113 A N 3.245 126.036 122.820 -0.048 0.000 2.276 113 A HA 0.775 5.059 4.320 -0.060 0.000 0.316 113 A C -0.500 177.122 177.584 0.064 0.000 1.229 113 A CA -0.389 51.570 52.037 -0.130 0.000 0.851 113 A CB 0.059 19.028 19.000 -0.051 0.000 1.165 113 A HN 0.509 nan 8.150 nan 0.000 0.513 114 F N 1.646 121.640 119.950 0.073 0.000 2.485 114 F HA 0.496 4.985 4.527 -0.063 0.000 0.327 114 F C 1.389 177.237 175.800 0.080 0.000 1.203 114 F CA 0.118 58.178 58.000 0.100 0.000 1.295 114 F CB 0.599 39.685 39.000 0.143 0.000 1.191 114 F HN 0.777 nan 8.300 nan 0.000 0.588 115 S N -0.785 115.085 115.700 0.284 0.000 2.800 115 S HA 0.328 4.762 4.470 -0.060 0.000 0.293 115 S C -0.009 174.570 174.600 -0.036 0.000 1.209 115 S CA -0.693 57.575 58.200 0.113 0.000 0.884 115 S CB 1.095 64.380 63.200 0.141 0.000 1.244 115 S HN 0.315 nan 8.310 nan 0.000 0.540 116 D N -0.049 120.182 120.400 -0.280 0.000 2.312 116 D HA 0.129 4.733 4.640 -0.060 0.000 0.211 116 D C 0.622 176.542 176.300 -0.634 0.000 0.964 116 D CA 1.290 54.965 54.000 -0.541 0.000 0.877 116 D CB -0.255 40.053 40.800 -0.820 0.000 0.924 116 D HN 0.598 nan 8.370 nan 0.000 0.515 117 Y N -0.804 119.486 120.300 -0.017 0.000 2.481 117 Y HA 0.377 4.913 4.550 -0.023 0.000 0.247 117 Y C 0.555 176.445 175.900 -0.016 0.000 1.151 117 Y CA -0.244 57.833 58.100 -0.038 0.000 1.238 117 Y CB 0.909 39.350 38.460 -0.032 0.000 1.179 117 Y HN -0.217 nan 8.280 nan 0.000 0.524 118 I N 0.420 121.066 120.570 0.126 0.000 2.500 118 I HA 0.361 4.495 4.170 -0.060 0.000 0.286 118 I C -1.333 174.854 176.117 0.117 0.000 1.063 118 I CA -0.571 60.819 61.300 0.151 0.000 1.062 118 I CB 1.719 39.866 38.000 0.244 0.000 1.223 118 I HN 0.047 nan 8.210 nan 0.000 0.435 119 H N 7.148 126.120 119.070 -0.162 0.000 3.123 119 H HA 0.393 4.912 4.556 -0.062 0.000 0.346 119 H C -2.977 172.244 175.328 -0.178 0.000 1.138 119 H CA -0.883 54.928 56.048 -0.394 0.000 1.273 119 H CB 3.076 32.728 29.762 -0.183 0.000 1.926 119 H HN 0.207 nan 8.280 nan 0.000 0.524 120 P HA 0.131 nan 4.420 nan 0.000 0.277 120 P C -0.593 176.705 177.300 -0.004 0.000 1.240 120 P CA -0.332 62.655 63.100 -0.189 0.000 0.798 120 P CB 1.872 33.404 31.700 -0.281 0.000 0.979 121 V N 2.616 122.493 119.914 -0.063 0.000 2.863 121 V HA 0.245 4.329 4.120 -0.060 0.000 0.307 121 V C -0.069 175.844 176.094 -0.303 0.000 1.061 121 V CA -0.428 61.589 62.300 -0.472 0.000 1.024 121 V CB 1.219 32.401 31.823 -1.068 0.000 1.049 121 V HN 0.697 nan 8.190 nan 0.000 0.471 122 c N 5.348 123.718 118.600 -0.384 0.000 2.459 122 c HA 0.491 5.025 4.570 -0.060 0.000 0.374 122 c C 0.198 174.247 174.090 -0.068 0.000 1.241 122 c CA -0.857 55.297 56.329 -0.292 0.000 2.352 122 c CB 0.046 42.141 42.510 -0.690 0.000 2.490 122 c HN 0.723 nan 8.230 nan 0.000 0.583 123 L N 4.726 125.999 121.223 0.083 0.000 2.325 123 L HA 0.411 4.715 4.340 -0.060 0.000 0.279 123 L C -1.762 175.306 176.870 0.330 0.000 1.054 123 L CA -1.309 53.642 54.840 0.185 0.000 0.804 123 L CB 1.291 43.430 42.059 0.133 0.000 1.200 123 L HN 0.479 nan 8.230 nan 0.000 0.436 124 P HA 0.106 nan 4.420 nan 0.000 0.274 124 P C -1.536 175.839 177.300 0.126 0.000 1.231 124 P CA -0.417 62.760 63.100 0.129 0.000 0.790 124 P CB 0.895 32.595 31.700 0.000 0.000 0.951 125 D N -0.273 120.085 120.400 -0.070 0.000 2.326 125 D HA 0.272 4.876 4.640 -0.060 0.000 0.251 125 D C 1.439 177.480 176.300 -0.431 0.000 1.023 125 D CA -0.984 52.987 54.000 -0.048 0.000 0.966 125 D CB 1.112 41.889 40.800 -0.037 0.000 1.156 125 D HN 0.228 nan 8.370 nan 0.000 0.494 126 R N -0.033 120.209 120.500 -0.431 0.000 2.103 126 R HA -0.258 4.046 4.340 -0.060 0.000 0.242 126 R C 1.184 177.171 176.300 -0.523 0.000 1.142 126 R CA 1.817 57.440 56.100 -0.794 0.000 0.960 126 R CB -0.097 30.128 30.300 -0.125 0.000 0.858 126 R HN 0.555 nan 8.270 nan 0.000 0.439 127 E N -0.032 119.987 120.200 -0.303 0.000 2.047 127 E HA -0.050 4.264 4.350 -0.060 0.000 0.191 127 E C 0.364 176.796 176.600 -0.280 0.000 0.987 127 E CA 1.317 57.578 56.400 -0.232 0.000 0.799 127 E CB -0.238 29.371 29.700 -0.152 0.000 0.752 127 E HN 0.190 nan 8.360 nan 0.000 0.449 128 T N 1.537 115.884 114.554 -0.346 0.000 2.793 128 T HA 0.164 4.478 4.350 -0.060 0.000 0.289 128 T C 0.926 175.397 174.700 -0.383 0.000 0.956 128 T CA 0.533 62.386 62.100 -0.412 0.000 1.177 128 T CB 0.135 68.597 68.868 -0.676 0.000 0.897 128 T HN 0.231 nan 8.240 nan 0.000 0.533 129 L N 1.166 122.331 121.223 -0.096 0.000 2.143 129 L HA -0.122 4.182 4.340 -0.060 0.000 0.481 129 L C 0.589 177.408 176.870 -0.085 0.000 0.721 129 L CA 0.108 54.955 54.840 0.011 0.000 3.051 129 L CB -0.952 41.074 42.059 -0.055 0.000 0.790 129 L HN 0.428 nan 8.230 nan 0.000 0.723 130 L N 3.006 124.092 121.223 -0.228 0.000 2.376 130 L HA 0.233 4.537 4.340 -0.060 0.000 0.250 130 L C 0.390 177.032 176.870 -0.379 0.000 1.335 130 L CA 1.428 56.065 54.840 -0.338 0.000 1.214 130 L CB -0.340 41.492 42.059 -0.377 0.000 1.395 130 L HN 0.115 nan 8.230 nan 0.000 0.424 131 Q N 1.662 121.158 119.800 -0.506 0.000 2.375 131 Q HA 0.661 4.965 4.340 -0.060 0.000 0.271 131 Q C -0.148 175.570 176.000 -0.470 0.000 1.074 131 Q CA -0.944 54.480 55.803 -0.632 0.000 0.808 131 Q CB 1.963 30.002 28.738 -1.166 0.000 1.327 131 Q HN 0.535 nan 8.270 nan 0.000 0.441 132 A N 0.925 123.560 122.820 -0.308 0.000 2.567 132 A HA 0.379 4.663 4.320 -0.060 0.000 0.240 132 A C 1.208 178.728 177.584 -0.106 0.000 1.053 132 A CA 1.299 53.226 52.037 -0.183 0.000 0.755 132 A CB -0.651 18.262 19.000 -0.145 0.000 0.978 132 A HN 1.060 nan 8.150 nan 0.000 0.507 133 G N 0.947 109.732 108.800 -0.024 0.000 2.284 133 G HA2 -0.224 3.700 3.960 -0.060 0.000 0.230 133 G HA3 -0.224 3.700 3.960 -0.060 0.000 0.230 133 G C 0.121 175.140 174.900 0.199 0.000 1.021 133 G CA 0.264 45.410 45.100 0.076 0.000 0.619 133 G HN 0.792 nan 8.290 nan 0.000 0.510 134 Y N 2.416 122.671 120.300 -0.075 0.000 2.425 134 Y HA 0.504 5.018 4.550 -0.060 0.000 0.331 134 Y C 1.241 177.110 175.900 -0.053 0.000 1.157 134 Y CA -0.602 57.456 58.100 -0.071 0.000 1.372 134 Y CB 0.560 38.965 38.460 -0.093 0.000 1.253 134 Y HN 0.150 nan 8.280 nan 0.000 0.536 135 K N 1.946 122.380 120.400 0.057 0.000 2.143 135 K HA 0.619 4.903 4.320 -0.060 0.000 0.272 135 K C 0.381 176.960 176.600 -0.034 0.000 1.001 135 K CA -0.489 55.806 56.287 0.013 0.000 0.915 135 K CB 1.274 33.766 32.500 -0.014 0.000 1.047 135 K HN 0.858 nan 8.250 nan 0.000 0.458 136 G N 1.108 109.830 108.800 -0.130 0.000 2.788 136 G HA2 0.540 4.464 3.960 -0.060 0.000 0.293 136 G HA3 0.540 4.464 3.960 -0.060 0.000 0.293 136 G C -1.358 173.162 174.900 -0.633 0.000 1.305 136 G CA -0.650 44.069 45.100 -0.635 0.000 1.005 136 G HN 0.518 nan 8.290 nan 0.000 0.496 137 R N -0.469 119.599 120.500 -0.719 0.000 2.561 137 R HA 0.616 4.920 4.340 -0.060 0.000 0.297 137 R C -1.571 174.525 176.300 -0.340 0.000 0.969 137 R CA -0.427 55.466 56.100 -0.346 0.000 0.879 137 R CB 2.106 32.341 30.300 -0.110 0.000 1.178 137 R HN 0.345 nan 8.270 nan 0.000 0.445 138 V N 2.861 122.689 119.914 -0.143 0.000 2.628 138 V HA 0.578 4.662 4.120 -0.060 0.000 0.306 138 V C -0.257 175.833 176.094 -0.007 0.000 1.045 138 V CA -0.680 61.626 62.300 0.010 0.000 0.905 138 V CB 1.953 33.884 31.823 0.181 0.000 0.997 138 V HN 0.994 nan 8.190 nan 0.000 0.436 139 T N 0.141 114.690 114.554 -0.008 0.000 2.909 139 T HA 0.951 5.265 4.350 -0.060 0.000 0.299 139 T C -0.233 174.378 174.700 -0.149 0.000 1.073 139 T CA -0.350 61.682 62.100 -0.113 0.000 0.999 139 T CB 2.093 70.854 68.868 -0.178 0.000 1.098 139 T HN 1.497 nan 8.240 nan 0.000 0.477 140 G N -0.108 108.522 108.800 -0.284 0.000 2.338 140 G HA2 0.404 4.328 3.960 -0.060 0.000 0.295 140 G HA3 0.404 4.328 3.960 -0.060 0.000 0.295 140 G C -1.190 173.533 174.900 -0.294 0.000 1.461 140 G CA -0.870 44.056 45.100 -0.290 0.000 0.817 140 G HN 0.673 nan 8.290 nan 0.000 0.556 141 W N 1.175 122.502 121.300 0.045 0.000 3.223 141 W HA 0.378 5.005 4.660 -0.057 0.000 0.389 141 W C 1.092 177.636 176.519 0.043 0.000 1.118 141 W CA -0.165 57.198 57.345 0.030 0.000 1.902 141 W CB 0.746 30.223 29.460 0.027 0.000 1.094 141 W HN 0.804 nan 8.180 nan 0.000 0.666 142 G N 1.509 110.440 108.800 0.219 0.000 2.653 142 G HA2 0.017 3.941 3.960 -0.060 0.000 0.265 142 G HA3 0.017 3.941 3.960 -0.060 0.000 0.265 142 G C 0.254 175.230 174.900 0.126 0.000 1.237 142 G CA -0.503 44.697 45.100 0.167 0.000 0.946 142 G HN -0.073 nan 8.290 nan 0.000 0.522 143 N N -0.795 117.967 118.700 0.104 0.000 2.345 143 N HA -0.013 4.691 4.740 -0.060 0.000 0.243 143 N C 1.258 176.810 175.510 0.071 0.000 1.246 143 N CA -0.047 53.052 53.050 0.082 0.000 0.863 143 N CB 0.905 39.435 38.487 0.071 0.000 1.096 143 N HN 0.342 nan 8.380 nan 0.000 0.446 144 L N 0.224 121.484 121.223 0.060 0.000 2.446 144 L HA 0.141 4.445 4.340 -0.060 0.000 0.219 144 L C 0.538 177.434 176.870 0.045 0.000 1.116 144 L CA 0.904 55.774 54.840 0.050 0.000 0.844 144 L CB -0.023 42.062 42.059 0.044 0.000 0.970 144 L HN 0.370 nan 8.230 nan 0.000 0.457 145 K N -0.269 120.158 120.400 0.044 0.000 2.502 145 K HA 0.255 4.539 4.320 -0.060 0.000 0.257 145 K C -0.642 175.982 176.600 0.040 0.000 0.938 145 K CA -0.679 55.631 56.287 0.038 0.000 0.819 145 K CB 2.768 35.287 32.500 0.032 0.000 1.333 145 K HN -0.138 nan 8.250 nan 0.000 0.434 151 Q N 1.419 121.252 119.800 0.056 0.000 2.214 151 Q HA 0.601 4.905 4.340 -0.060 0.000 0.251 151 Q C -1.994 174.053 176.000 0.078 0.000 0.936 151 Q CA -1.545 54.305 55.803 0.078 0.000 0.894 151 Q CB 1.745 30.534 28.738 0.085 0.000 1.252 151 Q HN 0.494 nan 8.270 nan 0.000 0.448 152 P HA -0.045 nan 4.420 nan 0.000 0.271 152 P C -0.044 177.310 177.300 0.091 0.000 1.233 152 P CA -0.022 63.131 63.100 0.088 0.000 0.789 152 P CB 1.371 33.128 31.700 0.094 0.000 0.951 153 S N 0.677 116.410 115.700 0.055 0.000 2.362 153 S HA 0.019 4.453 4.470 -0.060 0.000 0.221 153 S C 0.982 175.601 174.600 0.032 0.000 1.032 153 S CA 1.030 59.249 58.200 0.032 0.000 0.973 153 S CB -0.530 62.678 63.200 0.012 0.000 0.849 153 S HN 0.457 nan 8.310 nan 0.000 0.465 154 V N -0.567 119.349 119.914 0.004 0.000 3.158 154 V HA 0.682 4.766 4.120 -0.060 0.000 0.315 154 V C -0.154 175.932 176.094 -0.012 0.000 1.148 154 V CA -1.447 60.798 62.300 -0.091 0.000 1.042 154 V CB 0.988 32.539 31.823 -0.454 0.000 1.101 154 V HN 0.306 nan 8.190 nan 0.000 0.448 155 L N 2.483 123.629 121.223 -0.128 0.000 2.578 155 L HA 0.243 4.547 4.340 -0.060 0.000 0.279 155 L C 0.242 176.951 176.870 -0.268 0.000 1.227 155 L CA 1.117 55.675 54.840 -0.470 0.000 0.900 155 L CB -0.133 41.618 42.059 -0.514 0.000 1.144 155 L HN 0.817 nan 8.230 nan 0.000 0.496 156 Q N 3.781 123.423 119.800 -0.264 0.000 2.215 156 Q HA 0.607 4.911 4.340 -0.060 0.000 0.256 156 Q C -1.006 174.909 176.000 -0.142 0.000 0.972 156 Q CA -0.505 55.218 55.803 -0.134 0.000 0.889 156 Q CB 2.249 30.947 28.738 -0.068 0.000 1.281 156 Q HN 0.562 nan 8.270 nan 0.000 0.456 157 V N 0.932 120.796 119.914 -0.083 0.000 2.841 157 V HA 0.757 4.841 4.120 -0.060 0.000 0.310 157 V C -1.572 174.506 176.094 -0.027 0.000 1.090 157 V CA -0.666 61.589 62.300 -0.076 0.000 0.930 157 V CB 2.325 34.090 31.823 -0.097 0.000 1.014 157 V HN 0.522 nan 8.190 nan 0.000 0.425 158 V N 5.922 125.831 119.914 -0.009 0.000 2.932 158 V HA 0.676 4.760 4.120 -0.060 0.000 0.307 158 V C -1.336 174.771 176.094 0.023 0.000 1.147 158 V CA -0.652 61.669 62.300 0.035 0.000 0.951 158 V CB 2.676 34.545 31.823 0.076 0.000 1.031 158 V HN 0.985 nan 8.190 nan 0.000 0.426 159 N N 6.019 124.752 118.700 0.054 0.000 2.424 159 N HA 0.674 5.378 4.740 -0.060 0.000 0.271 159 N C -1.161 174.393 175.510 0.073 0.000 0.985 159 N CA -0.148 52.918 53.050 0.028 0.000 0.921 159 N CB 1.786 40.301 38.487 0.047 0.000 1.149 159 N HN 0.583 nan 8.380 nan 0.000 0.492 160 L N 2.847 124.066 121.223 -0.007 0.000 2.370 160 L HA 0.611 4.915 4.340 -0.060 0.000 0.266 160 L C -2.308 174.497 176.870 -0.108 0.000 1.002 160 L CA -1.961 52.823 54.840 -0.094 0.000 0.818 160 L CB 2.958 45.048 42.059 0.052 0.000 1.325 160 L HN 0.246 nan 8.230 nan 0.000 0.418 161 P HA 0.272 nan 4.420 nan 0.000 0.282 161 P C -0.584 176.672 177.300 -0.073 0.000 1.249 161 P CA -0.323 62.683 63.100 -0.158 0.000 0.806 161 P CB 1.265 32.819 31.700 -0.244 0.000 0.984 162 I N 1.958 122.513 120.570 -0.024 0.000 2.588 162 I HA 0.082 4.216 4.170 -0.060 0.000 0.283 162 I C 0.602 176.634 176.117 -0.140 0.000 1.119 162 I CA -0.248 60.997 61.300 -0.091 0.000 1.419 162 I CB 0.702 38.598 38.000 -0.174 0.000 1.394 162 I HN 0.042 nan 8.210 nan 0.000 0.562 163 V N 5.584 125.383 119.914 -0.193 0.000 2.612 163 V HA 0.169 4.253 4.120 -0.060 0.000 0.301 163 V C -0.124 175.837 176.094 -0.222 0.000 1.046 163 V CA -0.882 61.255 62.300 -0.272 0.000 0.946 163 V CB 1.677 33.173 31.823 -0.545 0.000 1.003 163 V HN 0.649 nan 8.190 nan 0.000 0.459 164 E N 2.690 122.775 120.200 -0.191 0.000 2.417 164 E HA 0.093 4.407 4.350 -0.060 0.000 0.261 164 E C 1.081 177.612 176.600 -0.115 0.000 1.000 164 E CA 0.101 56.422 56.400 -0.131 0.000 0.919 164 E CB 0.267 29.908 29.700 -0.099 0.000 0.955 164 E HN 0.381 nan 8.360 nan 0.000 0.455 165 R N 3.755 124.216 120.500 -0.065 0.000 2.134 165 R HA -0.196 4.108 4.340 -0.060 0.000 0.248 165 R C -0.780 175.521 176.300 0.001 0.000 1.143 165 R CA 2.024 58.115 56.100 -0.015 0.000 0.957 165 R CB -1.206 29.103 30.300 0.016 0.000 0.867 165 R HN 0.493 nan 8.270 nan 0.000 0.441 166 P HA -0.142 nan 4.420 nan 0.000 0.215 166 P C 1.437 178.745 177.300 0.014 0.000 1.157 166 P CA 1.193 64.299 63.100 0.010 0.000 0.874 166 P CB -0.018 31.681 31.700 -0.000 0.000 0.790 167 V N -0.682 119.214 119.914 -0.029 0.000 2.332 167 V HA -0.292 3.792 4.120 -0.060 0.000 0.248 167 V C 2.536 178.612 176.094 -0.030 0.000 1.055 167 V CA 2.019 64.293 62.300 -0.043 0.000 1.038 167 V CB -1.562 30.173 31.823 -0.147 0.000 0.651 167 V HN 0.219 nan 8.190 nan 0.000 0.450 168 c N -0.679 117.875 118.600 -0.076 0.000 2.429 168 c HA -0.108 4.426 4.570 -0.060 0.000 0.277 168 c C 2.810 177.062 174.090 0.270 0.000 1.262 168 c CA 0.556 56.914 56.329 0.049 0.000 1.733 168 c CB -0.898 41.608 42.510 -0.007 0.000 2.010 168 c HN 0.455 nan 8.230 nan 0.000 0.483 169 K N 0.953 121.459 120.400 0.176 0.000 2.026 169 K HA -0.121 4.163 4.320 -0.060 0.000 0.208 169 K C 1.313 177.999 176.600 0.143 0.000 1.048 169 K CA 1.554 57.937 56.287 0.160 0.000 0.929 169 K CB -0.687 31.874 32.500 0.102 0.000 0.713 169 K HN 0.460 nan 8.250 nan 0.000 0.439 170 D N 0.007 120.480 120.400 0.121 0.000 2.378 170 D HA -0.056 4.548 4.640 -0.060 0.000 0.227 170 D C 1.412 177.799 176.300 0.145 0.000 1.012 170 D CA 0.565 54.632 54.000 0.112 0.000 0.905 170 D CB 0.120 40.972 40.800 0.086 0.000 0.895 170 D HN 0.207 nan 8.370 nan 0.000 0.532 171 S N -1.753 114.074 115.700 0.212 0.000 2.556 171 S HA 0.109 4.543 4.470 -0.060 0.000 0.216 171 S C 0.852 175.575 174.600 0.205 0.000 0.970 171 S CA -0.261 58.083 58.200 0.240 0.000 0.912 171 S CB 0.697 64.138 63.200 0.402 0.000 0.790 171 S HN 0.071 nan 8.310 nan 0.000 0.504 172 T N -0.069 114.597 114.554 0.186 0.000 2.787 172 T HA 0.483 4.797 4.350 -0.060 0.000 0.297 172 T C -0.130 174.624 174.700 0.091 0.000 1.221 172 T CA -0.792 61.397 62.100 0.147 0.000 1.006 172 T CB 1.577 70.558 68.868 0.187 0.000 1.328 172 T HN 0.048 nan 8.240 nan 0.000 0.509 173 R N 0.481 121.013 120.500 0.053 0.000 2.282 173 R HA 0.263 4.567 4.340 -0.060 0.000 0.195 173 R C 0.474 176.763 176.300 -0.019 0.000 0.909 173 R CA -0.119 55.990 56.100 0.015 0.000 1.039 173 R CB 0.201 30.500 30.300 -0.001 0.000 1.015 173 R HN 0.484 nan 8.270 nan 0.000 0.513 174 I N 2.166 122.715 120.570 -0.035 0.000 2.692 174 I HA 0.003 4.137 4.170 -0.060 0.000 0.284 174 I C 0.957 177.031 176.117 -0.071 0.000 1.159 174 I CA -0.003 61.223 61.300 -0.123 0.000 1.423 174 I CB 0.236 38.069 38.000 -0.280 0.000 1.380 174 I HN -0.060 nan 8.210 nan 0.000 0.580 175 R N 5.626 126.068 120.500 -0.098 0.000 2.288 175 R HA 0.278 4.582 4.340 -0.060 0.000 0.330 175 R C -0.737 175.551 176.300 -0.021 0.000 1.069 175 R CA -0.547 55.523 56.100 -0.050 0.000 0.941 175 R CB 0.060 30.320 30.300 -0.067 0.000 0.998 175 R HN 0.370 nan 8.270 nan 0.000 0.452 176 I N 3.793 124.389 120.570 0.045 0.000 2.474 176 I HA 0.084 4.218 4.170 -0.060 0.000 0.287 176 I C 1.078 177.251 176.117 0.094 0.000 1.048 176 I CA 0.309 61.677 61.300 0.113 0.000 1.383 176 I CB 1.650 39.776 38.000 0.209 0.000 1.412 176 I HN 0.654 nan 8.210 nan 0.000 0.531 177 T N -0.206 114.413 114.554 0.108 0.000 2.922 177 T HA 0.338 4.652 4.350 -0.060 0.000 0.281 177 T C 0.561 175.320 174.700 0.098 0.000 1.005 177 T CA -0.692 61.451 62.100 0.072 0.000 0.982 177 T CB 1.224 70.116 68.868 0.039 0.000 1.158 177 T HN 0.472 nan 8.240 nan 0.000 0.566 178 D N 0.308 120.743 120.400 0.057 0.000 2.312 178 D HA 0.003 4.607 4.640 -0.060 0.000 0.211 178 D C 1.034 177.363 176.300 0.049 0.000 0.964 178 D CA 0.549 54.578 54.000 0.048 0.000 0.877 178 D CB -0.118 40.679 40.800 -0.004 0.000 0.924 178 D HN 0.467 nan 8.370 nan 0.000 0.515 179 N N 0.099 118.837 118.700 0.063 0.000 2.362 179 N HA 0.069 4.773 4.740 -0.060 0.000 0.204 179 N C 0.195 175.840 175.510 0.225 0.000 1.166 179 N CA 0.285 53.391 53.050 0.093 0.000 0.831 179 N CB 0.447 38.952 38.487 0.031 0.000 1.008 179 N HN 0.299 nan 8.380 nan 0.000 0.472 180 M N -0.131 119.631 119.600 0.269 0.000 2.631 180 M HA 0.504 4.948 4.480 -0.060 0.000 0.288 180 M C -1.276 175.216 176.300 0.320 0.000 1.260 180 M CA -1.076 54.381 55.300 0.262 0.000 0.842 180 M CB 2.545 35.331 32.600 0.310 0.000 1.743 180 M HN -0.054 nan 8.290 nan 0.000 0.461 181 F N -0.278 119.730 119.950 0.098 0.000 2.645 181 F HA 0.875 5.366 4.527 -0.061 0.000 0.310 181 F C -1.090 174.556 175.800 -0.257 0.000 1.102 181 F CA -1.502 56.454 58.000 -0.074 0.000 0.952 181 F CB 0.787 39.687 39.000 -0.167 0.000 1.326 181 F HN 0.876 nan 8.300 nan 0.000 0.456 182 c N 1.818 120.253 118.600 -0.275 0.000 2.562 182 c HA 1.032 5.566 4.570 -0.060 0.000 0.332 182 c C -0.493 173.461 174.090 -0.227 0.000 1.201 182 c CA -0.046 55.892 56.329 -0.651 0.000 1.803 182 c CB 0.766 42.462 42.510 -1.356 0.000 2.328 182 c HN 1.603 nan 8.230 nan 0.000 0.500 183 A N 1.503 124.265 122.820 -0.096 0.000 2.488 183 A HA 0.731 5.015 4.320 -0.060 0.000 0.298 183 A C -1.441 176.235 177.584 0.152 0.000 1.044 183 A CA -0.468 51.583 52.037 0.024 0.000 0.693 183 A CB 0.615 19.647 19.000 0.053 0.000 1.272 183 A HN 0.904 nan 8.150 nan 0.000 0.402 184 Y N 1.540 121.969 120.300 0.214 0.000 2.301 184 Y HA 0.245 4.759 4.550 -0.061 0.000 0.328 184 Y C 1.588 177.630 175.900 0.237 0.000 1.242 184 Y CA -0.268 57.942 58.100 0.182 0.000 1.323 184 Y CB 0.976 39.497 38.460 0.102 0.000 1.266 184 Y HN 0.641 nan 8.280 nan 0.000 0.527 185 K N 1.185 121.810 120.400 0.375 0.000 2.366 185 K HA -0.026 4.258 4.320 -0.060 0.000 0.198 185 K C 0.150 176.860 176.600 0.184 0.000 1.044 185 K CA 0.407 56.871 56.287 0.296 0.000 0.973 185 K CB -0.228 32.402 32.500 0.218 0.000 0.767 185 K HN 0.685 nan 8.250 nan 0.000 0.475 186 K N 1.167 121.355 120.400 -0.353 0.000 2.309 186 K HA -0.271 4.013 4.320 -0.060 0.000 0.278 186 K C 0.457 176.756 176.600 -0.501 0.000 1.430 186 K CA 1.314 57.249 56.287 -0.587 0.000 1.240 186 K CB -0.008 31.808 32.500 -1.139 0.000 0.662 186 K HN 0.378 nan 8.250 nan 0.000 0.388 187 R N -0.248 120.108 120.500 -0.239 0.000 2.962 187 R HA 0.829 5.133 4.340 -0.060 0.000 0.256 187 R C -0.313 176.093 176.300 0.176 0.000 1.199 187 R CA -0.807 55.333 56.100 0.066 0.000 1.012 187 R CB 1.704 32.027 30.300 0.039 0.000 1.289 187 R HN 0.850 nan 8.270 nan 0.000 0.462 188 G N 0.018 108.927 108.800 0.182 0.000 2.317 188 G HA2 0.318 4.242 3.960 -0.060 0.000 0.445 188 G HA3 0.318 4.242 3.960 -0.060 0.000 0.445 188 G C -2.091 172.907 174.900 0.163 0.000 1.486 188 G CA -0.124 45.075 45.100 0.165 0.000 0.991 188 G HN 0.798 nan 8.290 nan 0.000 0.660 189 D N -1.156 119.324 120.400 0.134 0.000 2.926 189 D HA 0.698 5.302 4.640 -0.060 0.000 0.282 189 D C 0.227 176.600 176.300 0.121 0.000 1.201 189 D CA 0.688 54.767 54.000 0.133 0.000 0.735 189 D CB 1.156 42.009 40.800 0.089 0.000 1.257 189 D HN 1.320 nan 8.370 nan 0.000 0.428 190 A N -0.045 122.850 122.820 0.126 0.000 2.240 190 A HA 0.809 5.093 4.320 -0.060 0.000 0.292 190 A C 0.114 177.745 177.584 0.078 0.000 1.121 190 A CA 0.030 52.133 52.037 0.110 0.000 0.851 190 A CB 0.764 19.836 19.000 0.119 0.000 1.167 190 A HN 0.765 nan 8.150 nan 0.000 0.503 191 c N -1.680 116.970 118.600 0.083 0.000 3.251 191 c HA 0.507 5.041 4.570 -0.060 0.000 0.376 191 c C -0.287 173.860 174.090 0.096 0.000 1.791 191 c CA -0.455 55.921 56.329 0.079 0.000 1.163 191 c CB 0.451 43.004 42.510 0.072 0.000 2.128 191 c HN 1.045 nan 8.230 nan 0.000 0.429 192 E N 0.083 120.339 120.200 0.092 0.000 2.452 192 E HA 0.365 4.679 4.350 -0.060 0.000 0.261 192 E C 1.036 177.707 176.600 0.119 0.000 0.987 192 E CA 1.529 57.992 56.400 0.104 0.000 0.926 192 E CB 0.150 29.901 29.700 0.086 0.000 0.934 192 E HN 1.472 nan 8.360 nan 0.000 0.452 193 G N 4.575 113.458 108.800 0.138 0.000 2.258 193 G HA2 -0.262 3.662 3.960 -0.060 0.000 0.233 193 G HA3 -0.262 3.662 3.960 -0.060 0.000 0.233 193 G C 0.689 175.696 174.900 0.179 0.000 1.006 193 G CA 0.297 45.491 45.100 0.156 0.000 0.620 193 G HN 0.678 nan 8.290 nan 0.000 0.511 194 D N 1.289 121.784 120.400 0.159 0.000 2.317 194 D HA 0.168 4.772 4.640 -0.060 0.000 0.211 194 D C 1.490 177.886 176.300 0.160 0.000 0.966 194 D CA 0.856 54.947 54.000 0.152 0.000 0.876 194 D CB -0.044 40.832 40.800 0.127 0.000 0.927 194 D HN 0.403 nan 8.370 nan 0.000 0.519 195 S N -0.540 115.263 115.700 0.172 0.000 2.571 195 S HA 0.224 4.658 4.470 -0.060 0.000 0.298 195 S C 1.628 176.286 174.600 0.098 0.000 1.280 195 S CA 0.887 59.190 58.200 0.171 0.000 1.052 195 S CB 0.755 64.101 63.200 0.244 0.000 0.799 195 S HN 0.487 nan 8.310 nan 0.000 0.501 196 G N 1.904 110.750 108.800 0.075 0.000 2.234 196 G HA2 -0.217 3.707 3.960 -0.060 0.000 0.260 196 G HA3 -0.217 3.707 3.960 -0.060 0.000 0.260 196 G C 0.463 175.452 174.900 0.149 0.000 0.987 196 G CA 0.125 45.272 45.100 0.078 0.000 0.625 196 G HN 1.166 nan 8.290 nan 0.000 0.532 197 G N 0.882 109.784 108.800 0.170 0.000 2.634 197 G HA2 0.556 4.480 3.960 -0.060 0.000 0.255 197 G HA3 0.556 4.480 3.960 -0.060 0.000 0.255 197 G C -1.917 173.116 174.900 0.223 0.000 1.205 197 G CA -0.103 45.107 45.100 0.184 0.000 0.884 197 G HN 0.398 nan 8.290 nan 0.000 0.549 198 P HA 0.320 nan 4.420 nan 0.000 0.290 198 P C -1.476 175.974 177.300 0.248 0.000 1.275 198 P CA -0.557 62.681 63.100 0.230 0.000 0.841 198 P CB 1.607 33.416 31.700 0.181 0.000 1.042 199 F N 4.570 124.588 119.950 0.114 0.000 2.375 199 F HA 0.425 4.917 4.527 -0.059 0.000 0.361 199 F C -0.544 175.292 175.800 0.061 0.000 1.117 199 F CA -0.572 57.449 58.000 0.035 0.000 1.037 199 F CB 0.931 39.859 39.000 -0.119 0.000 1.192 199 F HN 0.192 nan 8.300 nan 0.000 0.452 200 V N 4.183 123.992 119.914 -0.175 0.000 2.960 200 V HA 0.719 4.803 4.120 -0.060 0.000 0.315 200 V C -0.789 175.310 176.094 0.009 0.000 1.087 200 V CA -0.970 61.338 62.300 0.012 0.000 0.982 200 V CB 2.124 33.991 31.823 0.072 0.000 1.039 200 V HN 0.868 nan 8.190 nan 0.000 0.437 201 M N 2.178 121.862 119.600 0.139 0.000 2.550 201 M HA 0.548 4.992 4.480 -0.060 0.000 0.292 201 M C -0.917 175.314 176.300 -0.114 0.000 1.221 201 M CA -0.567 54.748 55.300 0.025 0.000 0.873 201 M CB 2.779 35.376 32.600 -0.005 0.000 1.727 201 M HN 0.803 nan 8.290 nan 0.000 0.459 202 K N 1.011 121.097 120.400 -0.524 0.000 2.240 202 K HA 0.405 4.689 4.320 -0.060 0.000 0.271 202 K C 0.145 176.498 176.600 -0.411 0.000 1.018 202 K CA -0.200 55.557 56.287 -0.885 0.000 0.874 202 K CB 1.652 33.237 32.500 -1.526 0.000 1.098 202 K HN 0.742 nan 8.250 nan 0.000 0.458 203 S N 3.658 119.234 115.700 -0.207 0.000 2.163 203 S HA -0.151 4.283 4.470 -0.060 0.000 0.151 203 S C 0.828 175.335 174.600 -0.155 0.000 1.382 203 S CA 1.215 59.344 58.200 -0.119 0.000 2.383 203 S CB -0.472 62.748 63.200 0.034 0.000 0.325 203 S HN 1.029 nan 8.310 nan 0.000 0.349 204 N N 0.530 119.226 118.700 -0.007 0.000 2.231 204 N HA -0.379 4.325 4.740 -0.060 0.000 0.232 204 N C -0.188 175.320 175.510 -0.003 0.000 1.357 204 N CA 1.246 54.304 53.050 0.013 0.000 0.795 204 N CB -1.671 36.848 38.487 0.054 0.000 1.266 204 N HN 0.675 nan 8.380 nan 0.000 0.616 205 N N -1.438 117.234 118.700 -0.047 0.000 2.708 205 N HA -0.186 4.518 4.740 -0.060 0.000 0.251 205 N C -0.797 174.641 175.510 -0.119 0.000 1.123 205 N CA 1.439 54.429 53.050 -0.099 0.000 0.739 205 N CB -0.754 37.701 38.487 -0.054 0.000 1.113 205 N HN 0.579 nan 8.380 nan 0.000 0.561 206 R N -0.938 119.504 120.500 -0.097 0.000 2.643 206 R HA 0.446 4.750 4.340 -0.060 0.000 0.272 206 R C -0.460 175.674 176.300 -0.277 0.000 0.995 206 R CA -0.565 55.448 56.100 -0.146 0.000 1.032 206 R CB 0.729 30.889 30.300 -0.233 0.000 1.126 206 R HN 0.119 nan 8.270 nan 0.000 0.505 207 W N 1.402 122.550 121.300 -0.253 0.000 2.351 207 W HA 0.302 4.930 4.660 -0.054 0.000 0.311 207 W C -0.547 175.652 176.519 -0.533 0.000 1.168 207 W CA 0.045 57.219 57.345 -0.286 0.000 1.200 207 W CB 0.632 29.901 29.460 -0.318 0.000 1.221 207 W HN 0.390 nan 8.180 nan 0.000 0.519 208 Y N 1.104 121.385 120.300 -0.032 0.000 2.462 208 Y HA 0.237 4.752 4.550 -0.059 0.000 0.346 208 Y C 0.033 175.894 175.900 -0.065 0.000 0.976 208 Y CA -1.355 56.698 58.100 -0.078 0.000 1.044 208 Y CB 1.973 40.398 38.460 -0.058 0.000 1.230 208 Y HN 0.290 nan 8.280 nan 0.000 0.455 209 Q N 3.242 123.087 119.800 0.076 0.000 2.349 209 Q HA 0.241 4.545 4.340 -0.060 0.000 0.254 209 Q C -0.099 176.019 176.000 0.196 0.000 0.980 209 Q CA -0.430 55.428 55.803 0.091 0.000 0.924 209 Q CB 0.687 29.444 28.738 0.032 0.000 1.209 209 Q HN 0.763 nan 8.270 nan 0.000 0.445 210 M N 1.942 121.696 119.600 0.257 0.000 2.516 210 M HA 0.298 4.742 4.480 -0.060 0.000 0.259 210 M C 0.689 177.186 176.300 0.329 0.000 1.146 210 M CA 0.491 55.922 55.300 0.219 0.000 1.122 210 M CB 0.292 32.956 32.600 0.106 0.000 1.341 210 M HN 0.578 nan 8.290 nan 0.000 0.478 211 G N 0.328 109.389 108.800 0.435 0.000 2.708 211 G HA2 0.740 4.664 3.960 -0.060 0.000 0.289 211 G HA3 0.740 4.664 3.960 -0.060 0.000 0.289 211 G C -1.504 173.599 174.900 0.339 0.000 1.416 211 G CA -0.596 44.729 45.100 0.375 0.000 0.829 211 G HN 0.120 nan 8.290 nan 0.000 0.480 212 I N 0.577 121.321 120.570 0.290 0.000 2.498 212 I HA 0.257 4.391 4.170 -0.060 0.000 0.290 212 I C -0.020 176.271 176.117 0.290 0.000 1.032 212 I CA -1.069 60.400 61.300 0.281 0.000 1.073 212 I CB 2.363 40.488 38.000 0.207 0.000 1.251 212 I HN 0.137 nan 8.210 nan 0.000 0.426 213 V N 5.153 125.249 119.914 0.304 0.000 2.475 213 V HA -0.057 4.027 4.120 -0.060 0.000 0.292 213 V C 0.879 177.021 176.094 0.080 0.000 1.003 213 V CA 0.840 63.207 62.300 0.112 0.000 1.120 213 V CB 0.653 32.582 31.823 0.177 0.000 0.937 213 V HN 0.977 nan 8.190 nan 0.000 0.476 214 S N 5.257 120.914 115.700 -0.072 0.000 3.142 214 S HA 0.348 4.782 4.470 -0.060 0.000 0.223 214 S C -0.043 174.690 174.600 0.222 0.000 0.939 214 S CA -0.008 58.307 58.200 0.191 0.000 0.826 214 S CB 0.538 63.863 63.200 0.208 0.000 0.823 214 S HN 0.874 nan 8.310 nan 0.000 0.612 215 W N 0.013 121.267 121.300 -0.077 0.000 3.005 215 W HA 0.662 5.285 4.660 -0.061 0.000 0.343 215 W C -0.600 175.918 176.519 -0.002 0.000 1.243 215 W CA -0.633 56.669 57.345 -0.072 0.000 1.186 215 W CB 0.380 29.770 29.460 -0.116 0.000 1.453 215 W HN 0.506 nan 8.180 nan 0.000 0.575 216 G N 0.333 109.280 108.800 0.245 0.000 2.608 216 G HA2 0.523 4.447 3.960 -0.060 0.000 0.291 216 G HA3 0.523 4.447 3.960 -0.060 0.000 0.291 216 G C -1.958 173.103 174.900 0.269 0.000 1.425 216 G CA -0.829 44.356 45.100 0.140 0.000 0.787 216 G HN 0.500 nan 8.290 nan 0.000 0.484 220 c N 0.897 119.519 118.600 0.036 0.000 3.246 220 c HA 0.775 5.309 4.570 -0.060 0.000 0.204 220 c C 0.077 174.183 174.090 0.026 0.000 1.879 220 c CA -0.628 55.723 56.329 0.036 0.000 1.318 220 c CB -1.391 41.146 42.510 0.045 0.000 2.288 220 c HN 0.591 nan 8.230 nan 0.000 0.530 221 R N 0.361 120.845 120.500 -0.027 0.000 3.513 221 R HA 0.119 4.423 4.340 -0.060 0.000 0.243 221 R C -2.193 174.060 176.300 -0.077 0.000 1.033 221 R CA -0.539 55.540 56.100 -0.035 0.000 1.083 221 R CB 0.809 31.095 30.300 -0.024 0.000 1.246 221 R HN 0.206 nan 8.270 nan 0.000 0.526 222 D N 0.264 120.631 120.400 -0.055 0.000 2.414 222 D HA 0.298 4.902 4.640 -0.060 0.000 0.242 222 D C 1.412 177.653 176.300 -0.097 0.000 1.129 222 D CA 1.979 55.939 54.000 -0.068 0.000 0.885 222 D CB 0.630 41.416 40.800 -0.024 0.000 1.198 222 D HN 0.747 nan 8.370 nan 0.000 0.437 223 G N 0.971 109.682 108.800 -0.148 0.000 2.184 223 G HA2 -0.258 3.666 3.960 -0.060 0.000 0.264 223 G HA3 -0.258 3.666 3.960 -0.060 0.000 0.264 223 G C 0.329 175.083 174.900 -0.243 0.000 0.975 223 G CA 0.279 45.305 45.100 -0.123 0.000 0.642 223 G HN 0.401 nan 8.290 nan 0.000 0.536 224 K N -0.875 119.259 120.400 -0.443 0.000 2.350 224 K HA 0.779 5.063 4.320 -0.060 0.000 0.241 224 K C -0.946 175.194 176.600 -0.767 0.000 0.994 224 K CA -0.659 55.408 56.287 -0.367 0.000 0.839 224 K CB 1.822 34.256 32.500 -0.110 0.000 1.244 224 K HN 0.183 nan 8.250 nan 0.000 0.443 225 Y N -1.610 118.711 120.300 0.035 0.000 2.588 225 Y HA 0.421 4.935 4.550 -0.060 0.000 0.343 225 Y C 0.649 176.437 175.900 -0.186 0.000 1.065 225 Y CA -1.158 56.882 58.100 -0.100 0.000 1.038 225 Y CB 1.957 40.268 38.460 -0.248 0.000 1.297 225 Y HN 0.687 nan 8.280 nan 0.000 0.467 226 G N 0.871 109.618 108.800 -0.089 0.000 2.444 226 G HA2 0.493 4.417 3.960 -0.060 0.000 0.268 226 G HA3 0.493 4.417 3.960 -0.060 0.000 0.268 226 G C -1.548 172.941 174.900 -0.684 0.000 1.203 226 G CA -0.158 44.767 45.100 -0.291 0.000 0.835 226 G HN 0.306 nan 8.290 nan 0.000 0.543 227 F N 0.299 119.674 119.950 -0.958 0.000 2.469 227 F HA 0.547 5.038 4.527 -0.060 0.000 0.332 227 F C -0.445 174.719 175.800 -1.060 0.000 1.103 227 F CA -0.503 56.892 58.000 -1.008 0.000 0.979 227 F CB 2.063 40.159 39.000 -1.507 0.000 1.137 227 F HN 0.328 nan 8.300 nan 0.000 0.463 228 Y N 0.026 119.957 120.300 -0.614 0.000 2.499 228 Y HA 0.419 4.933 4.550 -0.061 0.000 0.347 228 Y C 0.213 175.828 175.900 -0.475 0.000 0.987 228 Y CA -1.313 56.407 58.100 -0.633 0.000 1.044 228 Y CB 1.747 39.469 38.460 -1.230 0.000 1.245 228 Y HN 0.405 nan 8.280 nan 0.000 0.461 229 T N 2.658 117.201 114.554 -0.018 0.000 2.834 229 T HA -0.039 4.275 4.350 -0.060 0.000 0.298 229 T C -0.196 174.611 174.700 0.179 0.000 0.966 229 T CA -0.099 62.065 62.100 0.107 0.000 1.141 229 T CB -0.210 68.751 68.868 0.155 0.000 0.905 229 T HN 0.456 nan 8.240 nan 0.000 0.535 230 H N 4.721 123.900 119.070 0.181 0.000 3.157 230 H HA 0.150 4.670 4.556 -0.060 0.000 0.260 230 H C 1.036 176.512 175.328 0.247 0.000 1.232 230 H CA -0.526 55.719 56.048 0.328 0.000 1.488 230 H CB -0.126 29.808 29.762 0.287 0.000 1.548 230 H HN 0.394 nan 8.280 nan 0.000 0.487 231 V N 6.025 126.183 119.914 0.407 0.000 2.255 231 V HA -0.311 3.773 4.120 -0.060 0.000 0.247 231 V C 2.243 178.552 176.094 0.358 0.000 1.051 231 V CA 2.014 64.518 62.300 0.341 0.000 1.018 231 V CB -0.945 31.049 31.823 0.285 0.000 0.641 231 V HN 0.611 nan 8.190 nan 0.000 0.445 232 F N 1.391 121.539 119.950 0.330 0.000 2.120 232 F HA -0.218 4.273 4.527 -0.061 0.000 0.300 232 F C 2.589 178.504 175.800 0.192 0.000 1.095 232 F CA 1.748 59.899 58.000 0.251 0.000 1.249 232 F CB -0.374 38.768 39.000 0.237 0.000 0.995 232 F HN -0.016 nan 8.300 nan 0.000 0.480 233 R N 0.230 120.731 120.500 0.003 0.000 2.200 233 R HA -0.092 4.212 4.340 -0.060 0.000 0.234 233 R C 1.811 178.020 176.300 -0.151 0.000 1.127 233 R CA 1.151 57.099 56.100 -0.254 0.000 0.989 233 R CB -0.744 29.365 30.300 -0.318 0.000 0.869 233 R HN 0.396 nan 8.270 nan 0.000 0.459 234 L N -0.364 120.852 121.223 -0.011 0.000 2.808 234 L HA 0.159 4.463 4.340 -0.060 0.000 0.246 234 L C 2.040 178.997 176.870 0.145 0.000 1.153 234 L CA -0.068 54.835 54.840 0.104 0.000 0.956 234 L CB 0.104 42.271 42.059 0.180 0.000 1.270 234 L HN -0.048 nan 8.230 nan 0.000 0.528 235 K N 1.527 121.916 120.400 -0.017 0.000 2.152 235 K HA -0.239 4.045 4.320 -0.060 0.000 0.206 235 K C 2.436 179.033 176.600 -0.005 0.000 1.048 235 K CA 1.801 58.087 56.287 -0.001 0.000 0.933 235 K CB 0.103 32.576 32.500 -0.046 0.000 0.721 235 K HN 0.297 nan 8.250 nan 0.000 0.447 236 K N 0.260 120.644 120.400 -0.025 0.000 2.097 236 K HA -0.204 4.080 4.320 -0.060 0.000 0.206 236 K C 1.491 178.122 176.600 0.052 0.000 1.049 236 K CA 1.645 57.931 56.287 -0.003 0.000 0.933 236 K CB -1.336 31.162 32.500 -0.004 0.000 0.717 236 K HN 0.561 nan 8.250 nan 0.000 0.442 237 W N 0.739 122.022 121.300 -0.028 0.000 2.381 237 W HA -0.026 4.597 4.660 -0.061 0.000 0.301 237 W C 1.704 178.191 176.519 -0.054 0.000 1.205 237 W CA 1.516 58.848 57.345 -0.022 0.000 1.285 237 W CB -0.065 29.430 29.460 0.057 0.000 1.133 237 W HN 0.231 nan 8.180 nan 0.000 0.521 238 I N 0.615 121.134 120.570 -0.084 0.000 2.179 238 I HA -0.382 3.752 4.170 -0.060 0.000 0.242 238 I C 2.564 178.437 176.117 -0.407 0.000 1.088 238 I CA 1.844 62.948 61.300 -0.327 0.000 1.357 238 I CB -0.856 37.107 38.000 -0.062 0.000 1.051 238 I HN 0.078 nan 8.210 nan 0.000 0.409 239 Q N 0.662 120.315 119.800 -0.245 0.000 2.002 239 Q HA -0.276 4.028 4.340 -0.060 0.000 0.204 239 Q C 2.281 178.102 176.000 -0.298 0.000 0.988 239 Q CA 1.842 57.505 55.803 -0.233 0.000 0.843 239 Q CB -0.221 28.439 28.738 -0.129 0.000 0.908 239 Q HN 0.330 nan 8.270 nan 0.000 0.420 240 K N 0.265 120.500 120.400 -0.276 0.000 2.032 240 K HA -0.246 4.038 4.320 -0.060 0.000 0.218 240 K C 1.987 178.345 176.600 -0.403 0.000 1.054 240 K CA 2.003 58.119 56.287 -0.286 0.000 0.941 240 K CB -0.257 32.109 32.500 -0.224 0.000 0.720 240 K HN 0.066 nan 8.250 nan 0.000 0.449 241 V N 1.536 121.113 119.914 -0.563 0.000 2.287 241 V HA -0.281 3.803 4.120 -0.060 0.000 0.248 241 V C 2.351 178.131 176.094 -0.524 0.000 1.053 241 V CA 2.010 63.982 62.300 -0.548 0.000 1.027 241 V CB -0.370 30.896 31.823 -0.929 0.000 0.646 241 V HN 0.348 nan 8.190 nan 0.000 0.447 242 I N 1.361 121.504 120.570 -0.713 0.000 2.179 242 I HA -0.257 3.878 4.170 -0.060 0.000 0.242 242 I C 2.346 178.261 176.117 -0.337 0.000 1.088 242 I CA 2.228 63.068 61.300 -0.766 0.000 1.357 242 I CB -0.612 36.878 38.000 -0.851 0.000 1.051 242 I HN 0.553 nan 8.210 nan 0.000 0.409 243 D N -0.017 120.212 120.400 -0.285 0.000 2.224 243 D HA -0.250 4.354 4.640 -0.060 0.000 0.205 243 D C 2.023 178.203 176.300 -0.201 0.000 0.965 243 D CA 0.724 54.616 54.000 -0.180 0.000 0.852 243 D CB -0.410 40.298 40.800 -0.154 0.000 0.947 243 D HN 0.418 nan 8.370 nan 0.000 0.494 244 Q N -0.445 119.153 119.800 -0.337 0.000 2.083 244 Q HA -0.061 4.243 4.340 -0.060 0.000 0.198 244 Q C 0.558 176.228 176.000 -0.551 0.000 0.969 244 Q CA 0.899 56.386 55.803 -0.526 0.000 0.838 244 Q CB -0.093 28.144 28.738 -0.835 0.000 0.900 244 Q HN 0.415 nan 8.270 nan 0.000 0.436 245 F N 0.484 120.406 119.950 -0.047 0.000 2.730 245 F HA 0.405 4.896 4.527 -0.060 0.000 0.295 245 F C 0.836 176.770 175.800 0.224 0.000 1.143 245 F CA 0.087 58.145 58.000 0.096 0.000 1.367 245 F CB 0.770 39.838 39.000 0.113 0.000 0.970 245 F HN 0.254 nan 8.300 nan 0.000 0.514 246 G N 0.000 108.952 108.800 0.253 0.000 5.446 246 G HA2 0.000 3.924 3.960 -0.060 0.000 0.244 246 G HA3 0.000 3.924 3.960 -0.060 0.000 0.244 246 G CA 0.000 45.264 45.100 0.274 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925