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 1p75_1_C DATA FIRST_RESID 20 DATA SEQUENCE SHMVTIVRIY LDGVYGIGKS TTGRVMASAA SGGSPTLYFP EPMAYWRTLF DATA SEQUENCE ETDVISGIYD TQNRKQQGNL AVDDAALITA HYQSRFTTPY LILHDHTCTL DATA SEQUENCE FGGNSLQRGT QPDLTLVFDR HPVASTVCFP AARYLLGDMS MCALMAMVAT DATA SEQUENCE LPREPQGGNI VVTTLNVEEH IRRLRTRXXX GEQIDITLIA TLRNVYFMLV DATA SEQUENCE NTCHFLRSGR VWRDGWGELP TSCGAYKHRA TQMDAFQERV SPELGDTLFA DATA SEQUENCE LFKTQELLDD RGVILEVHAW ALDALMLKLR NLNVFSADLS GTPRQCAAVV DATA SEQUENCE ESLLPLMSST LSDFDSASAL ERAARTFNAE MGV 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.676 174.600 0.126 0.000 1.055 20 S CA 0.000 58.259 58.200 0.098 0.000 1.107 20 S CB 0.000 63.251 63.200 0.085 0.000 0.593 21 H N 1.996 121.104 119.070 0.062 0.000 3.016 21 H HA 0.270 4.826 4.556 0.000 0.000 0.345 21 H C -0.411 174.982 175.328 0.108 0.000 1.066 21 H CA 0.836 56.923 56.048 0.065 0.000 1.390 21 H CB 0.365 30.143 29.762 0.026 0.000 1.344 21 H HN 0.326 nan 8.280 nan 0.000 0.605 22 M N 5.080 124.351 119.600 -0.549 0.000 2.268 22 M HA 0.298 4.778 4.480 0.000 0.000 0.344 22 M C -1.660 174.460 176.300 -0.300 0.000 1.106 22 M CA -0.467 54.656 55.300 -0.295 0.000 1.010 22 M CB 0.962 33.453 32.600 -0.181 0.000 1.649 22 M HN 0.251 nan 8.290 nan 0.000 0.443 23 V N 3.640 123.492 119.914 -0.103 0.000 2.638 23 V HA 0.491 4.611 4.120 0.000 0.000 0.306 23 V C -0.266 175.822 176.094 -0.010 0.000 1.052 23 V CA -0.789 61.491 62.300 -0.033 0.000 0.885 23 V CB 2.147 33.981 31.823 0.018 0.000 0.999 23 V HN 0.860 nan 8.190 nan 0.000 0.424 24 T N 5.975 120.528 114.554 -0.002 0.000 2.889 24 T HA 0.683 5.033 4.350 0.000 0.000 0.291 24 T C -0.291 174.417 174.700 0.013 0.000 0.995 24 T CA 0.092 62.196 62.100 0.006 0.000 1.092 24 T CB 0.512 69.383 68.868 0.004 0.000 0.954 24 T HN 0.406 nan 8.240 nan 0.000 0.506 25 I N 2.424 123.003 120.570 0.015 0.000 2.582 25 I HA 0.474 4.644 4.170 0.000 0.000 0.292 25 I C -0.816 175.293 176.117 -0.013 0.000 1.066 25 I CA -1.080 60.228 61.300 0.012 0.000 1.053 25 I CB 2.304 40.330 38.000 0.043 0.000 1.241 25 I HN 0.243 nan 8.210 nan 0.000 0.421 26 V N 6.026 125.926 119.914 -0.024 0.000 2.448 26 V HA 0.480 4.600 4.120 0.000 0.000 0.295 26 V C -0.252 175.804 176.094 -0.065 0.000 1.025 26 V CA -0.668 61.606 62.300 -0.043 0.000 0.859 26 V CB 1.909 33.711 31.823 -0.036 0.000 0.988 26 V HN 0.752 nan 8.190 nan 0.000 0.431 27 R N 4.931 125.366 120.500 -0.108 0.000 2.393 27 R HA 0.822 5.162 4.340 0.000 0.000 0.310 27 R C -1.439 174.801 176.300 -0.099 0.000 0.968 27 R CA -0.660 55.359 56.100 -0.136 0.000 0.867 27 R CB 1.593 31.708 30.300 -0.308 0.000 1.124 27 R HN 0.522 nan 8.270 nan 0.000 0.450 28 I N 2.905 123.424 120.570 -0.084 0.000 2.433 28 I HA 0.285 4.455 4.170 0.000 0.000 0.292 28 I C -0.960 175.141 176.117 -0.026 0.000 1.001 28 I CA -1.094 60.201 61.300 -0.009 0.000 1.119 28 I CB 1.555 39.560 38.000 0.009 0.000 1.289 28 I HN 0.533 nan 8.210 nan 0.000 0.438 29 Y N 6.099 126.523 120.300 0.207 0.000 2.385 29 Y HA 0.477 5.027 4.550 0.000 0.000 0.341 29 Y C -0.100 175.918 175.900 0.196 0.000 0.965 29 Y CA -0.655 57.598 58.100 0.256 0.000 1.180 29 Y CB 0.761 39.354 38.460 0.220 0.000 1.139 29 Y HN 0.304 nan 8.280 nan 0.000 0.502 30 L N 4.653 126.070 121.223 0.324 0.000 2.319 30 L HA 0.301 4.641 4.340 0.000 0.000 0.280 30 L C -0.048 176.963 176.870 0.235 0.000 1.099 30 L CA 0.319 55.300 54.840 0.235 0.000 0.828 30 L CB 0.497 42.687 42.059 0.217 0.000 1.150 30 L HN 0.673 nan 8.230 nan 0.000 0.442 31 D N 0.940 121.424 120.400 0.140 0.000 2.626 31 D HA 0.766 5.406 4.640 0.000 0.000 0.278 31 D C -0.390 175.788 176.300 -0.204 0.000 1.211 31 D CA 0.334 54.380 54.000 0.075 0.000 0.903 31 D CB 2.795 43.709 40.800 0.190 0.000 1.408 31 D HN 0.630 nan 8.370 nan 0.000 0.454 32 G N -0.575 107.845 108.800 -0.633 0.000 2.334 32 G HA2 0.122 4.082 3.960 0.000 0.000 0.315 32 G HA3 0.122 4.082 3.960 0.000 0.000 0.315 32 G C -0.892 173.480 174.900 -0.880 0.000 1.284 32 G CA -0.312 44.033 45.100 -1.258 0.000 0.985 32 G HN 0.483 nan 8.290 nan 0.000 0.504 33 V N 0.300 119.834 119.914 -0.633 0.000 2.843 33 V HA 0.455 4.575 4.120 0.000 0.000 0.305 33 V C 0.867 176.955 176.094 -0.010 0.000 1.065 33 V CA 0.160 62.338 62.300 -0.203 0.000 1.116 33 V CB 0.064 31.833 31.823 -0.090 0.000 0.968 33 V HN 1.238 nan 8.190 nan 0.000 0.487 34 Y N 0.894 121.280 120.300 0.143 0.000 2.314 34 Y HA 0.585 5.135 4.550 0.000 0.000 0.334 34 Y C 1.238 177.276 175.900 0.230 0.000 1.266 34 Y CA -0.455 57.764 58.100 0.199 0.000 1.391 34 Y CB 0.137 38.755 38.460 0.263 0.000 1.306 34 Y HN 1.056 nan 8.280 nan 0.000 0.558 35 G N 1.843 110.825 108.800 0.304 0.000 2.155 35 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 35 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 35 G C 0.457 175.446 174.900 0.149 0.000 0.983 35 G CA 0.571 45.801 45.100 0.216 0.000 0.676 35 G HN 0.879 nan 8.290 nan 0.000 0.528 36 I N -0.434 120.156 120.570 0.033 0.000 3.030 36 I HA 0.403 4.573 4.170 0.000 0.000 0.270 36 I C 2.012 178.095 176.117 -0.058 0.000 1.211 36 I CA 1.719 62.929 61.300 -0.150 0.000 1.479 36 I CB 0.219 38.019 38.000 -0.333 0.000 1.105 36 I HN 0.848 nan 8.210 nan 0.000 0.447 37 G N 0.879 109.686 108.800 0.011 0.000 2.260 37 G HA2 -0.254 3.706 3.960 0.000 0.000 0.179 37 G HA3 -0.254 3.706 3.960 0.000 0.000 0.179 37 G C 1.193 176.112 174.900 0.032 0.000 1.002 37 G CA 0.285 45.398 45.100 0.020 0.000 0.677 37 G HN 0.330 nan 8.290 nan 0.000 0.486 38 K N 1.140 121.567 120.400 0.045 0.000 2.063 38 K HA -0.035 4.285 4.320 0.000 0.000 0.208 38 K C 2.196 178.865 176.600 0.115 0.000 1.048 38 K CA 2.120 58.449 56.287 0.070 0.000 0.928 38 K CB -0.404 32.141 32.500 0.074 0.000 0.713 38 K HN 0.258 nan 8.250 nan 0.000 0.442 39 S N 0.429 116.220 115.700 0.151 0.000 2.423 39 S HA -0.075 4.395 4.470 0.000 0.000 0.231 39 S C 1.758 176.390 174.600 0.054 0.000 1.014 39 S CA 1.607 59.922 58.200 0.192 0.000 0.965 39 S CB -0.234 63.104 63.200 0.230 0.000 0.785 39 S HN 0.492 nan 8.310 nan 0.000 0.495 40 T N 1.739 116.308 114.554 0.025 0.000 2.777 40 T HA -0.074 4.276 4.350 0.000 0.000 0.266 40 T C 2.062 176.715 174.700 -0.079 0.000 1.040 40 T CA 1.612 63.694 62.100 -0.030 0.000 1.141 40 T CB -0.610 68.255 68.868 -0.005 0.000 0.868 40 T HN 0.394 nan 8.240 nan 0.000 0.444 41 T N 1.191 115.717 114.554 -0.047 0.000 2.746 41 T HA -0.023 4.327 4.350 0.000 0.000 0.267 41 T C 2.246 176.878 174.700 -0.113 0.000 1.039 41 T CA 1.281 63.348 62.100 -0.055 0.000 1.142 41 T CB -0.887 67.972 68.868 -0.016 0.000 0.866 41 T HN 0.504 nan 8.240 nan 0.000 0.444 42 G N 1.444 110.166 108.800 -0.130 0.000 2.545 42 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 42 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 42 G C 1.645 176.089 174.900 -0.760 0.000 1.218 42 G CA 0.972 45.880 45.100 -0.320 0.000 0.787 42 G HN 0.330 nan 8.290 nan 0.000 0.571 43 R N -0.591 119.401 120.500 -0.846 0.000 2.185 43 R HA -0.051 4.289 4.340 0.000 0.000 0.247 43 R C 2.627 178.729 176.300 -0.330 0.000 1.159 43 R CA 1.148 56.871 56.100 -0.629 0.000 0.988 43 R CB -0.510 29.588 30.300 -0.336 0.000 0.871 43 R HN 0.338 nan 8.270 nan 0.000 0.458 44 V N -0.020 119.752 119.914 -0.236 0.000 2.379 44 V HA -0.184 3.937 4.120 0.000 0.000 0.243 44 V C 2.089 178.111 176.094 -0.120 0.000 1.035 44 V CA 1.573 63.790 62.300 -0.140 0.000 1.035 44 V CB -0.255 31.510 31.823 -0.095 0.000 0.673 44 V HN 0.310 nan 8.190 nan 0.000 0.457 45 M N 0.389 119.915 119.600 -0.123 0.000 2.089 45 M HA -0.256 4.224 4.480 0.000 0.000 0.257 45 M C 2.259 178.512 176.300 -0.079 0.000 1.071 45 M CA 2.482 57.732 55.300 -0.083 0.000 1.096 45 M CB -0.936 31.627 32.600 -0.062 0.000 1.330 45 M HN 0.399 nan 8.290 nan 0.000 0.403 46 A N -0.049 122.703 122.820 -0.114 0.000 2.168 46 A HA -0.000 4.320 4.320 0.000 0.000 0.215 46 A C 1.426 178.965 177.584 -0.074 0.000 1.152 46 A CA 0.784 52.771 52.037 -0.083 0.000 0.716 46 A CB -0.398 18.552 19.000 -0.084 0.000 0.794 46 A HN 0.483 nan 8.150 nan 0.000 0.465 47 S N -0.904 114.746 115.700 -0.084 0.000 2.565 47 S HA 0.469 4.939 4.470 0.000 0.000 0.276 47 S C 1.230 175.802 174.600 -0.045 0.000 1.326 47 S CA -0.001 58.162 58.200 -0.062 0.000 1.045 47 S CB 1.280 64.441 63.200 -0.065 0.000 0.918 47 S HN 0.751 nan 8.310 nan 0.000 0.505 48 A N 4.189 126.988 122.820 -0.035 0.000 2.067 48 A HA 0.196 4.516 4.320 0.000 0.000 0.219 48 A C 2.243 179.812 177.584 -0.024 0.000 1.158 48 A CA 1.475 53.496 52.037 -0.026 0.000 0.661 48 A CB -1.185 17.803 19.000 -0.021 0.000 0.801 48 A HN 1.279 nan 8.150 nan 0.000 0.452 49 A N 0.399 123.203 122.820 -0.027 0.000 2.121 49 A HA 0.001 4.321 4.320 0.000 0.000 0.218 49 A C 2.132 179.701 177.584 -0.024 0.000 1.154 49 A CA 1.619 53.642 52.037 -0.023 0.000 0.679 49 A CB -0.714 18.272 19.000 -0.024 0.000 0.795 49 A HN 0.870 nan 8.150 nan 0.000 0.458 50 S N -0.926 114.756 115.700 -0.030 0.000 2.650 50 S HA 0.389 4.859 4.470 0.000 0.000 0.219 50 S C 1.418 176.003 174.600 -0.025 0.000 0.960 50 S CA 0.571 58.753 58.200 -0.030 0.000 0.925 50 S CB -1.026 62.150 63.200 -0.039 0.000 0.775 50 S HN 1.602 nan 8.310 nan 0.000 0.525 51 G N 1.884 110.671 108.800 -0.021 0.000 2.627 51 G HA2 0.090 4.050 3.960 0.000 0.000 0.312 51 G HA3 0.090 4.050 3.960 0.000 0.000 0.312 51 G C 0.726 175.615 174.900 -0.018 0.000 1.299 51 G CA 0.197 45.287 45.100 -0.016 0.000 0.989 51 G HN 1.867 nan 8.290 nan 0.000 0.547 52 G N -1.914 106.878 108.800 -0.015 0.000 2.498 52 G HA2 0.270 4.230 3.960 0.000 0.000 0.251 52 G HA3 0.270 4.230 3.960 0.000 0.000 0.251 52 G C 0.629 175.522 174.900 -0.012 0.000 1.170 52 G CA 1.898 46.988 45.100 -0.016 0.000 0.944 52 G HN 2.778 nan 8.290 nan 0.000 0.567 53 S N 0.650 116.342 115.700 -0.013 0.000 2.681 53 S HA 0.753 5.223 4.470 0.000 0.000 0.299 53 S C -2.837 171.756 174.600 -0.011 0.000 1.113 53 S CA -0.708 57.487 58.200 -0.008 0.000 1.013 53 S CB 2.116 65.312 63.200 -0.008 0.000 1.076 53 S HN 0.611 nan 8.310 nan 0.000 0.534 54 P HA 0.171 nan 4.420 nan 0.000 0.257 54 P C -0.825 176.463 177.300 -0.020 0.000 1.189 54 P CA 0.465 63.558 63.100 -0.012 0.000 0.780 54 P CB 0.104 31.801 31.700 -0.005 0.000 0.772 55 T N 4.667 119.205 114.554 -0.027 0.000 2.823 55 T HA 0.484 4.834 4.350 0.000 0.000 0.279 55 T C -0.108 174.567 174.700 -0.043 0.000 0.998 55 T CA -0.482 61.600 62.100 -0.030 0.000 0.994 55 T CB 0.594 69.447 68.868 -0.027 0.000 0.960 55 T HN 0.129 nan 8.240 nan 0.000 0.448 56 L N 3.270 124.457 121.223 -0.060 0.000 2.307 56 L HA 0.500 4.840 4.340 0.000 0.000 0.284 56 L C -1.113 175.672 176.870 -0.142 0.000 1.023 56 L CA -1.074 53.685 54.840 -0.135 0.000 0.810 56 L CB 1.170 43.118 42.059 -0.185 0.000 1.231 56 L HN 0.636 nan 8.230 nan 0.000 0.423 57 Y N 3.669 123.774 120.300 -0.324 0.000 2.334 57 Y HA 0.449 4.999 4.550 0.000 0.000 0.336 57 Y C -1.006 174.684 175.900 -0.351 0.000 0.960 57 Y CA -0.960 56.990 58.100 -0.250 0.000 1.164 57 Y CB 0.833 39.217 38.460 -0.127 0.000 1.155 57 Y HN 0.268 nan 8.280 nan 0.000 0.478 58 F N 8.729 128.248 119.950 -0.719 0.000 2.391 58 F HA 0.436 4.963 4.527 0.000 0.000 0.359 58 F C -1.937 173.432 175.800 -0.718 0.000 1.122 58 F CA -2.190 55.480 58.000 -0.550 0.000 1.120 58 F CB 0.723 39.431 39.000 -0.486 0.000 1.142 58 F HN 0.421 nan 8.300 nan 0.000 0.483 59 P HA 0.111 nan 4.420 nan 0.000 0.279 59 P C -0.622 176.742 177.300 0.107 0.000 1.282 59 P CA -0.518 62.476 63.100 -0.176 0.000 0.788 59 P CB 0.796 32.499 31.700 0.005 0.000 1.139 60 E N 0.948 121.204 120.200 0.093 0.000 2.392 60 E HA 0.050 4.400 4.350 0.000 0.000 0.264 60 E C -1.438 174.994 176.600 -0.279 0.000 1.024 60 E CA -1.366 55.041 56.400 0.011 0.000 0.903 60 E CB 0.075 29.857 29.700 0.137 0.000 0.963 60 E HN 0.308 nan 8.360 nan 0.000 0.432 61 P HA -0.068 nan 4.420 nan 0.000 0.269 61 P C 0.508 177.264 177.300 -0.907 0.000 1.601 61 P CA 0.189 62.793 63.100 -0.827 0.000 0.831 61 P CB 0.129 31.274 31.700 -0.926 0.000 1.688 62 M N 1.723 120.981 119.600 -0.571 0.000 2.113 62 M HA -0.264 4.216 4.480 0.000 0.000 0.255 62 M C 2.154 178.382 176.300 -0.120 0.000 1.073 62 M CA 2.548 57.724 55.300 -0.206 0.000 1.091 62 M CB -1.222 31.369 32.600 -0.015 0.000 1.309 62 M HN 0.145 nan 8.290 nan 0.000 0.407 63 A N -1.348 121.368 122.820 -0.174 0.000 1.903 63 A HA -0.295 4.025 4.320 0.000 0.000 0.219 63 A C 2.128 179.643 177.584 -0.115 0.000 1.191 63 A CA 2.283 54.237 52.037 -0.139 0.000 0.638 63 A CB -1.598 17.290 19.000 -0.187 0.000 0.823 63 A HN 0.695 nan 8.150 nan 0.000 0.451 64 Y N -0.935 119.199 120.300 -0.277 0.000 2.114 64 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 64 Y C 2.291 178.222 175.900 0.052 0.000 1.165 64 Y CA 2.225 60.222 58.100 -0.172 0.000 1.148 64 Y CB -0.229 38.069 38.460 -0.271 0.000 0.972 64 Y HN 0.518 nan 8.280 nan 0.000 0.504 65 W N -0.158 121.213 121.300 0.119 0.000 2.436 65 W HA -0.041 4.619 4.660 0.000 0.000 0.284 65 W C 2.210 178.709 176.519 -0.033 0.000 1.225 65 W CA 1.180 58.532 57.345 0.011 0.000 1.271 65 W CB -0.625 28.826 29.460 -0.015 0.000 1.114 65 W HN 0.149 nan 8.180 nan 0.000 0.559 66 R N -1.335 119.275 120.500 0.183 0.000 2.144 66 R HA 0.053 4.393 4.340 0.000 0.000 0.195 66 R C 2.083 178.405 176.300 0.037 0.000 1.077 66 R CA 1.704 57.866 56.100 0.103 0.000 1.120 66 R CB -0.722 29.640 30.300 0.103 0.000 1.060 66 R HN 0.073 nan 8.270 nan 0.000 0.520 67 T N -1.401 113.142 114.554 -0.018 0.000 2.990 67 T HA 0.240 4.590 4.350 0.000 0.000 0.249 67 T C 1.864 176.482 174.700 -0.138 0.000 1.039 67 T CA -0.093 61.972 62.100 -0.058 0.000 1.036 67 T CB 0.149 68.984 68.868 -0.057 0.000 0.994 67 T HN -0.032 nan 8.240 nan 0.000 0.489 68 L N -0.371 120.702 121.223 -0.250 0.000 2.465 68 L HA 0.341 4.681 4.340 0.000 0.000 0.224 68 L C -0.093 176.338 176.870 -0.731 0.000 1.145 68 L CA 0.653 55.185 54.840 -0.514 0.000 0.834 68 L CB -0.222 41.402 42.059 -0.725 0.000 0.944 68 L HN 0.235 nan 8.230 nan 0.000 0.451 69 F N -1.902 117.955 119.950 -0.154 0.000 2.629 69 F HA 0.281 4.808 4.527 0.000 0.000 0.316 69 F C 1.292 177.052 175.800 -0.067 0.000 1.081 69 F CA -0.955 56.974 58.000 -0.119 0.000 0.954 69 F CB 0.814 39.728 39.000 -0.144 0.000 1.337 69 F HN -0.379 nan 8.300 nan 0.000 0.474 70 E N 0.160 120.475 120.200 0.192 0.000 2.169 70 E HA -0.131 4.219 4.350 0.000 0.000 0.202 70 E C 0.130 176.781 176.600 0.086 0.000 1.016 70 E CA 1.378 57.837 56.400 0.098 0.000 0.817 70 E CB -0.303 29.442 29.700 0.074 0.000 0.736 70 E HN 0.487 nan 8.360 nan 0.000 0.462 71 T N 0.868 115.487 114.554 0.107 0.000 2.807 71 T HA 0.142 4.492 4.350 0.000 0.000 0.279 71 T C -0.624 174.134 174.700 0.097 0.000 0.993 71 T CA -0.811 61.347 62.100 0.097 0.000 0.970 71 T CB 1.635 70.573 68.868 0.117 0.000 0.950 71 T HN -0.086 nan 8.240 nan 0.000 0.441 72 D N 3.442 123.881 120.400 0.065 0.000 2.365 72 D HA 0.112 4.752 4.640 0.000 0.000 0.237 72 D C 1.240 177.524 176.300 -0.026 0.000 1.190 72 D CA -0.380 53.643 54.000 0.040 0.000 0.867 72 D CB 1.086 41.906 40.800 0.033 0.000 1.050 72 D HN 0.184 nan 8.370 nan 0.000 0.491 73 V N 4.994 124.865 119.914 -0.072 0.000 2.380 73 V HA -0.266 3.854 4.120 0.000 0.000 0.251 73 V C 2.311 178.144 176.094 -0.436 0.000 1.063 73 V CA 1.492 63.621 62.300 -0.284 0.000 1.055 73 V CB -0.380 31.102 31.823 -0.569 0.000 0.657 73 V HN 0.636 nan 8.190 nan 0.000 0.455 74 I N 0.807 121.227 120.570 -0.250 0.000 2.233 74 I HA -0.167 4.003 4.170 0.000 0.000 0.243 74 I C 2.492 178.554 176.117 -0.092 0.000 1.093 74 I CA 1.725 62.953 61.300 -0.119 0.000 1.380 74 I CB -0.541 37.487 38.000 0.048 0.000 1.067 74 I HN 0.423 nan 8.210 nan 0.000 0.413 75 S N 0.655 116.326 115.700 -0.047 0.000 2.522 75 S HA 0.029 4.499 4.470 0.000 0.000 0.227 75 S C 1.992 176.513 174.600 -0.131 0.000 0.986 75 S CA 0.571 58.766 58.200 -0.008 0.000 0.929 75 S CB -0.649 62.563 63.200 0.020 0.000 0.769 75 S HN 0.483 nan 8.310 nan 0.000 0.529 76 G N 1.798 110.400 108.800 -0.330 0.000 2.408 76 G HA2 0.045 4.005 3.960 0.000 0.000 0.215 76 G HA3 0.045 4.005 3.960 0.000 0.000 0.215 76 G C 1.329 175.653 174.900 -0.961 0.000 1.156 76 G CA 0.412 45.108 45.100 -0.673 0.000 0.793 76 G HN 0.422 nan 8.290 nan 0.000 0.535 77 I N -0.036 120.035 120.570 -0.832 0.000 2.193 77 I HA -0.043 4.127 4.170 0.000 0.000 0.240 77 I C 2.492 178.403 176.117 -0.345 0.000 1.084 77 I CA 1.117 62.069 61.300 -0.579 0.000 1.365 77 I CB -0.662 37.071 38.000 -0.446 0.000 1.064 77 I HN 0.240 nan 8.210 nan 0.000 0.410 78 Y N 0.803 121.024 120.300 -0.132 0.000 2.181 78 Y HA -0.305 4.245 4.550 0.000 0.000 0.288 78 Y C 2.420 178.283 175.900 -0.062 0.000 1.146 78 Y CA 1.541 59.601 58.100 -0.067 0.000 1.164 78 Y CB -0.489 37.944 38.460 -0.045 0.000 0.982 78 Y HN 0.271 nan 8.280 nan 0.000 0.515 79 D N -0.249 120.174 120.400 0.038 0.000 2.133 79 D HA -0.206 4.434 4.640 0.000 0.000 0.192 79 D C 1.940 178.253 176.300 0.022 0.000 1.001 79 D CA 2.352 56.361 54.000 0.015 0.000 0.844 79 D CB -0.249 40.536 40.800 -0.025 0.000 0.944 79 D HN 0.200 nan 8.370 nan 0.000 0.447 80 T N -0.655 113.896 114.554 -0.005 0.000 2.788 80 T HA -0.151 4.199 4.350 0.000 0.000 0.268 80 T C 1.745 176.475 174.700 0.050 0.000 1.044 80 T CA 1.252 63.379 62.100 0.044 0.000 1.139 80 T CB -0.270 68.643 68.868 0.075 0.000 0.867 80 T HN 0.129 nan 8.240 nan 0.000 0.454 81 Q N 0.706 120.539 119.800 0.054 0.000 2.435 81 Q HA 0.132 4.472 4.340 0.000 0.000 0.207 81 Q C 1.967 178.009 176.000 0.069 0.000 0.956 81 Q CA 0.564 56.410 55.803 0.071 0.000 0.917 81 Q CB -0.071 28.727 28.738 0.100 0.000 0.997 81 Q HN 0.462 nan 8.270 nan 0.000 0.497 82 N N -0.569 118.171 118.700 0.066 0.000 2.305 82 N HA 0.008 4.748 4.740 0.000 0.000 0.179 82 N C 1.355 176.888 175.510 0.039 0.000 1.019 82 N CA 0.546 53.625 53.050 0.049 0.000 0.869 82 N CB -0.040 38.474 38.487 0.045 0.000 1.000 82 N HN 0.173 nan 8.380 nan 0.000 0.431 83 R N 1.498 122.022 120.500 0.041 0.000 2.091 83 R HA -0.050 4.290 4.340 0.000 0.000 0.238 83 R C 2.199 178.520 176.300 0.034 0.000 1.136 83 R CA 1.030 57.151 56.100 0.036 0.000 0.959 83 R CB -0.143 30.181 30.300 0.040 0.000 0.856 83 R HN 0.175 nan 8.270 nan 0.000 0.437 84 K N 1.352 121.775 120.400 0.039 0.000 2.020 84 K HA -0.237 4.083 4.320 0.000 0.000 0.212 84 K C 1.902 178.519 176.600 0.029 0.000 1.050 84 K CA 1.839 58.147 56.287 0.035 0.000 0.929 84 K CB 0.006 32.529 32.500 0.039 0.000 0.714 84 K HN 0.329 nan 8.250 nan 0.000 0.443 85 Q N 0.067 119.885 119.800 0.031 0.000 2.049 85 Q HA -0.129 4.211 4.340 0.000 0.000 0.198 85 Q C 2.217 178.230 176.000 0.021 0.000 0.971 85 Q CA 1.010 56.828 55.803 0.026 0.000 0.833 85 Q CB -0.084 28.671 28.738 0.028 0.000 0.896 85 Q HN 0.434 nan 8.270 nan 0.000 0.434 86 Q N 0.185 119.998 119.800 0.022 0.000 2.449 86 Q HA -0.072 4.268 4.340 0.000 0.000 0.214 86 Q C 0.140 176.150 176.000 0.016 0.000 0.986 86 Q CA 0.540 56.353 55.803 0.018 0.000 0.893 86 Q CB -0.188 28.562 28.738 0.019 0.000 0.940 86 Q HN 0.422 nan 8.270 nan 0.000 0.477 87 G N 0.235 109.045 108.800 0.018 0.000 2.797 87 G HA2 -0.303 3.657 3.960 0.000 0.000 0.686 87 G HA3 -0.303 3.657 3.960 0.000 0.000 0.686 87 G C -0.143 174.767 174.900 0.017 0.000 1.452 87 G CA -0.023 45.086 45.100 0.016 0.000 0.986 87 G HN 0.401 nan 8.290 nan 0.000 0.595 88 N N -1.302 117.408 118.700 0.017 0.000 2.457 88 N HA -0.174 4.566 4.740 0.000 0.000 0.236 88 N C -0.024 175.499 175.510 0.020 0.000 1.658 88 N CA 0.655 53.716 53.050 0.018 0.000 3.296 88 N CB -1.048 37.451 38.487 0.021 0.000 1.510 88 N HN 1.262 nan 8.380 nan 0.000 1.132 89 L N 3.309 124.548 121.223 0.026 0.000 2.410 89 L HA 0.621 4.961 4.340 0.000 0.000 0.273 89 L C 0.755 177.639 176.870 0.024 0.000 1.144 89 L CA 0.354 55.211 54.840 0.028 0.000 0.863 89 L CB 0.252 42.334 42.059 0.038 0.000 1.140 89 L HN 0.388 nan 8.230 nan 0.000 0.463 90 A N 4.500 127.333 122.820 0.020 0.000 2.462 90 A HA 0.242 4.562 4.320 0.000 0.000 0.243 90 A C 1.425 179.021 177.584 0.021 0.000 1.076 90 A CA -0.124 51.923 52.037 0.018 0.000 0.773 90 A CB 0.323 19.332 19.000 0.014 0.000 1.010 90 A HN 0.720 nan 8.150 nan 0.000 0.493 91 V N 2.149 122.075 119.914 0.019 0.000 2.363 91 V HA -0.288 3.832 4.120 0.000 0.000 0.254 91 V C 2.046 178.153 176.094 0.022 0.000 1.074 91 V CA 2.767 65.080 62.300 0.021 0.000 1.069 91 V CB -0.828 31.004 31.823 0.015 0.000 0.659 91 V HN 1.010 nan 8.190 nan 0.000 0.455 92 D N -0.368 120.044 120.400 0.019 0.000 2.084 92 D HA -0.142 4.498 4.640 0.000 0.000 0.196 92 D C 1.988 178.302 176.300 0.023 0.000 0.985 92 D CA 1.368 55.380 54.000 0.019 0.000 0.826 92 D CB -0.319 40.490 40.800 0.015 0.000 0.978 92 D HN 0.414 nan 8.370 nan 0.000 0.456 93 D N -0.120 120.292 120.400 0.021 0.000 2.218 93 D HA -0.094 4.546 4.640 0.000 0.000 0.204 93 D C 1.832 178.154 176.300 0.036 0.000 0.976 93 D CA 0.846 54.859 54.000 0.022 0.000 0.853 93 D CB -0.073 40.737 40.800 0.017 0.000 0.939 93 D HN 0.168 nan 8.370 nan 0.000 0.481 94 A N 1.295 124.140 122.820 0.041 0.000 1.873 94 A HA -0.009 4.311 4.320 0.000 0.000 0.215 94 A C 2.387 180.008 177.584 0.062 0.000 1.186 94 A CA 1.921 53.992 52.037 0.055 0.000 0.616 94 A CB -0.717 18.311 19.000 0.048 0.000 0.823 94 A HN 0.214 nan 8.150 nan 0.000 0.442 95 A N 0.071 122.920 122.820 0.049 0.000 1.884 95 A HA -0.172 4.148 4.320 0.000 0.000 0.219 95 A C 2.155 179.776 177.584 0.062 0.000 1.197 95 A CA 1.969 54.037 52.037 0.053 0.000 0.637 95 A CB -0.820 18.206 19.000 0.043 0.000 0.827 95 A HN 0.533 nan 8.150 nan 0.000 0.450 96 L N -1.219 120.034 121.223 0.051 0.000 2.072 96 L HA -0.014 4.326 4.340 0.000 0.000 0.205 96 L C 2.389 179.295 176.870 0.060 0.000 1.079 96 L CA 1.003 55.871 54.840 0.046 0.000 0.752 96 L CB -0.511 41.560 42.059 0.021 0.000 0.906 96 L HN 0.271 nan 8.230 nan 0.000 0.436 97 I N -0.395 120.213 120.570 0.063 0.000 2.394 97 I HA -0.242 3.928 4.170 0.000 0.000 0.251 97 I C 2.526 178.751 176.117 0.180 0.000 1.136 97 I CA 1.262 62.613 61.300 0.084 0.000 1.425 97 I CB -0.339 37.722 38.000 0.102 0.000 1.079 97 I HN 0.230 nan 8.210 nan 0.000 0.425 98 T N 0.368 115.023 114.554 0.168 0.000 2.708 98 T HA -0.163 4.187 4.350 0.000 0.000 0.266 98 T C 2.087 176.884 174.700 0.162 0.000 1.037 98 T CA 1.434 63.645 62.100 0.184 0.000 1.146 98 T CB -0.282 68.652 68.868 0.110 0.000 0.865 98 T HN 0.473 nan 8.240 nan 0.000 0.435 99 A N 0.989 123.879 122.820 0.118 0.000 1.903 99 A HA -0.263 4.057 4.320 0.000 0.000 0.219 99 A C 2.005 179.644 177.584 0.092 0.000 1.191 99 A CA 2.626 54.722 52.037 0.098 0.000 0.638 99 A CB -1.071 17.979 19.000 0.084 0.000 0.823 99 A HN 0.721 nan 8.150 nan 0.000 0.451 100 H N -2.638 116.423 119.070 -0.015 0.000 2.462 100 H HA -0.046 4.510 4.556 0.000 0.000 0.292 100 H C 1.641 176.908 175.328 -0.103 0.000 1.049 100 H CA 1.753 57.745 56.048 -0.094 0.000 1.334 100 H CB -0.231 29.414 29.762 -0.195 0.000 1.404 100 H HN 0.624 nan 8.280 nan 0.000 0.544 101 Y N -0.655 119.567 120.300 -0.129 0.000 2.269 101 Y HA -0.134 4.416 4.550 0.000 0.000 0.294 101 Y C 2.676 178.504 175.900 -0.120 0.000 1.120 101 Y CA 0.740 58.715 58.100 -0.209 0.000 1.159 101 Y CB 0.075 38.467 38.460 -0.113 0.000 1.024 101 Y HN 0.215 nan 8.280 nan 0.000 0.532 102 Q N 0.335 120.265 119.800 0.216 0.000 2.133 102 Q HA -0.204 4.136 4.340 0.000 0.000 0.208 102 Q C 2.289 178.382 176.000 0.154 0.000 0.991 102 Q CA 2.092 58.038 55.803 0.240 0.000 0.867 102 Q CB -0.639 28.170 28.738 0.119 0.000 0.911 102 Q HN 0.240 nan 8.270 nan 0.000 0.417 103 S N -0.477 115.232 115.700 0.015 0.000 2.399 103 S HA -0.065 4.405 4.470 0.000 0.000 0.231 103 S C 1.692 176.266 174.600 -0.044 0.000 1.022 103 S CA 0.866 59.050 58.200 -0.027 0.000 0.983 103 S CB -0.095 63.053 63.200 -0.087 0.000 0.803 103 S HN 0.373 nan 8.310 nan 0.000 0.480 104 R N -0.671 119.731 120.500 -0.162 0.000 2.236 104 R HA 0.077 4.417 4.340 0.000 0.000 0.208 104 R C 1.596 177.913 176.300 0.028 0.000 1.036 104 R CA 0.581 56.601 56.100 -0.133 0.000 1.001 104 R CB -0.271 29.863 30.300 -0.277 0.000 0.896 104 R HN 0.429 nan 8.270 nan 0.000 0.464 105 F N 0.133 120.088 119.950 0.007 0.000 2.171 105 F HA -0.183 4.344 4.527 0.000 0.000 0.300 105 F C 2.512 178.573 175.800 0.436 0.000 1.090 105 F CA 1.288 59.314 58.000 0.043 0.000 1.293 105 F CB -0.166 38.651 39.000 -0.304 0.000 1.013 105 F HN -0.049 nan 8.300 nan 0.000 0.486 106 T N -0.985 113.826 114.554 0.427 0.000 2.777 106 T HA -0.149 4.201 4.350 0.000 0.000 0.266 106 T C 1.963 176.850 174.700 0.311 0.000 1.040 106 T CA 1.820 64.133 62.100 0.356 0.000 1.141 106 T CB -0.414 68.555 68.868 0.169 0.000 0.868 106 T HN 0.242 nan 8.240 nan 0.000 0.444 107 T N 2.749 117.437 114.554 0.224 0.000 2.592 107 T HA -0.140 4.210 4.350 0.000 0.000 0.267 107 T C -0.482 174.179 174.700 -0.065 0.000 1.060 107 T CA 1.838 64.005 62.100 0.112 0.000 1.167 107 T CB -1.416 67.569 68.868 0.195 0.000 0.863 107 T HN 0.443 nan 8.240 nan 0.000 0.431 108 P HA -0.090 nan 4.420 nan 0.000 0.218 108 P C 0.832 177.980 177.300 -0.254 0.000 1.149 108 P CA 1.292 64.061 63.100 -0.551 0.000 0.817 108 P CB -0.212 31.049 31.700 -0.731 0.000 0.785 109 Y N 0.167 120.460 120.300 -0.012 0.000 2.200 109 Y HA -0.078 4.472 4.550 0.000 0.000 0.290 109 Y C 2.705 178.578 175.900 -0.045 0.000 1.137 109 Y CA 1.054 59.151 58.100 -0.005 0.000 1.163 109 Y CB -1.289 37.190 38.460 0.032 0.000 0.988 109 Y HN -0.200 nan 8.280 nan 0.000 0.518 110 L N -0.969 120.322 121.223 0.113 0.000 2.109 110 L HA -0.175 4.165 4.340 0.000 0.000 0.207 110 L C 2.163 179.061 176.870 0.047 0.000 1.086 110 L CA 1.108 55.978 54.840 0.050 0.000 0.760 110 L CB -0.558 41.517 42.059 0.025 0.000 0.910 110 L HN 0.236 nan 8.230 nan 0.000 0.437 111 I N -0.395 120.175 120.570 0.000 0.000 2.179 111 I HA -0.308 3.862 4.170 0.000 0.000 0.242 111 I C 2.485 178.590 176.117 -0.021 0.000 1.088 111 I CA 1.028 62.319 61.300 -0.014 0.000 1.357 111 I CB -0.069 37.896 38.000 -0.059 0.000 1.051 111 I HN 0.179 nan 8.210 nan 0.000 0.409 112 L N 0.370 121.549 121.223 -0.075 0.000 1.989 112 L HA -0.324 4.017 4.340 0.000 0.000 0.211 112 L C 2.674 179.484 176.870 -0.101 0.000 1.071 112 L CA 2.052 56.797 54.840 -0.158 0.000 0.749 112 L CB -1.072 40.787 42.059 -0.334 0.000 0.890 112 L HN 0.322 nan 8.230 nan 0.000 0.431 113 H N -0.585 118.401 119.070 -0.140 0.000 2.319 113 H HA -0.211 4.345 4.556 0.000 0.000 0.297 113 H C 1.784 177.042 175.328 -0.117 0.000 1.097 113 H CA 2.176 58.145 56.048 -0.131 0.000 1.285 113 H CB -0.001 29.695 29.762 -0.110 0.000 1.368 113 H HN 0.440 nan 8.280 nan 0.000 0.495 114 D N -0.749 119.669 120.400 0.030 0.000 2.149 114 D HA -0.163 4.477 4.640 0.000 0.000 0.198 114 D C 2.170 178.411 176.300 -0.099 0.000 0.990 114 D CA 1.476 55.467 54.000 -0.015 0.000 0.839 114 D CB -0.319 40.502 40.800 0.035 0.000 0.948 114 D HN 0.588 nan 8.370 nan 0.000 0.460 115 H N -0.113 118.849 119.070 -0.179 0.000 2.372 115 H HA -0.026 4.530 4.556 0.000 0.000 0.301 115 H C 1.768 176.919 175.328 -0.296 0.000 1.065 115 H CA 2.351 58.288 56.048 -0.184 0.000 1.364 115 H CB 0.034 29.718 29.762 -0.130 0.000 1.406 115 H HN 0.061 nan 8.280 nan 0.000 0.521 116 T N -2.640 111.629 114.554 -0.476 0.000 3.067 116 T HA -0.034 4.316 4.350 0.000 0.000 0.257 116 T C 2.236 176.111 174.700 -1.376 0.000 1.105 116 T CA 0.572 62.192 62.100 -0.801 0.000 1.104 116 T CB -0.953 67.596 68.868 -0.533 0.000 0.925 116 T HN 0.364 nan 8.240 nan 0.000 0.498 117 C N 3.143 121.860 119.300 -0.972 0.000 2.410 117 C HA -0.075 4.385 4.460 0.000 0.000 0.281 117 C C 3.154 177.807 174.990 -0.562 0.000 1.318 117 C CA 1.579 60.126 59.018 -0.786 0.000 1.776 117 C CB -1.380 26.073 27.740 -0.478 0.000 1.942 117 C HN 0.833 nan 8.230 nan 0.000 0.508 118 T N -1.726 112.529 114.554 -0.499 0.000 3.043 118 T HA 0.076 4.426 4.350 0.000 0.000 0.263 118 T C 1.255 175.781 174.700 -0.290 0.000 1.094 118 T CA 0.926 62.840 62.100 -0.310 0.000 1.127 118 T CB -0.252 68.461 68.868 -0.258 0.000 0.905 118 T HN 0.496 nan 8.240 nan 0.000 0.490 119 L N -1.157 119.807 121.223 -0.432 0.000 2.616 119 L HA 0.442 4.782 4.340 0.000 0.000 0.229 119 L C 1.670 178.484 176.870 -0.094 0.000 1.110 119 L CA -0.008 54.671 54.840 -0.269 0.000 0.884 119 L CB -0.284 41.599 42.059 -0.294 0.000 1.115 119 L HN 0.175 nan 8.230 nan 0.000 0.481 120 F N 0.881 120.794 119.950 -0.061 0.000 2.558 120 F HA 0.187 4.714 4.527 0.000 0.000 0.298 120 F C 1.824 177.612 175.800 -0.020 0.000 1.119 120 F CA 0.138 58.121 58.000 -0.028 0.000 1.451 120 F CB -0.133 38.851 39.000 -0.027 0.000 1.091 120 F HN 0.216 nan 8.300 nan 0.000 0.563 121 G N 0.587 109.469 108.800 0.137 0.000 2.806 121 G HA2 -0.064 3.896 3.960 0.000 0.000 0.236 121 G HA3 -0.064 3.896 3.960 0.000 0.000 0.236 121 G C 0.282 175.237 174.900 0.092 0.000 1.387 121 G CA -0.633 44.515 45.100 0.080 0.000 0.884 121 G HN 0.576 nan 8.290 nan 0.000 0.560 122 G N -1.746 107.088 108.800 0.057 0.000 2.940 122 G HA2 0.568 4.529 3.960 0.000 0.000 0.164 122 G HA3 0.568 4.529 3.960 0.000 0.000 0.164 122 G C 0.436 175.360 174.900 0.041 0.000 1.326 122 G CA 0.338 45.468 45.100 0.050 0.000 1.020 122 G HN 1.704 nan 8.290 nan 0.000 0.586 123 N N -0.181 118.538 118.700 0.031 0.000 2.614 123 N HA -0.178 4.562 4.740 0.000 0.000 0.276 123 N C -0.089 175.438 175.510 0.028 0.000 1.119 123 N CA 0.735 53.801 53.050 0.025 0.000 0.742 123 N CB -0.605 37.894 38.487 0.020 0.000 0.900 123 N HN 0.428 nan 8.380 nan 0.000 0.549 124 S N 0.677 116.395 115.700 0.030 0.000 2.548 124 S HA 0.599 5.069 4.470 0.000 0.000 0.277 124 S C -0.134 174.482 174.600 0.027 0.000 1.315 124 S CA -0.267 57.951 58.200 0.030 0.000 1.050 124 S CB 0.839 64.059 63.200 0.033 0.000 0.918 124 S HN 0.402 nan 8.310 nan 0.000 0.497 125 L N 3.563 124.804 121.223 0.029 0.000 2.794 125 L HA 0.404 4.744 4.340 0.000 0.000 0.261 125 L C -1.661 175.230 176.870 0.035 0.000 0.989 125 L CA -0.257 54.601 54.840 0.029 0.000 0.900 125 L CB 1.878 43.951 42.059 0.024 0.000 1.473 125 L HN 0.699 nan 8.230 nan 0.000 0.414 126 Q N 2.865 122.689 119.800 0.040 0.000 2.296 126 Q HA 0.517 4.857 4.340 0.000 0.000 0.257 126 Q C -0.037 175.984 176.000 0.035 0.000 0.942 126 Q CA -0.181 55.650 55.803 0.047 0.000 0.939 126 Q CB 1.455 30.230 28.738 0.061 0.000 1.198 126 Q HN 0.478 nan 8.270 nan 0.000 0.429 127 R N 1.402 121.919 120.500 0.029 0.000 2.469 127 R HA 0.169 4.509 4.340 0.000 0.000 0.250 127 R C 0.998 177.310 176.300 0.020 0.000 0.909 127 R CA 0.428 56.541 56.100 0.022 0.000 1.050 127 R CB 0.814 31.124 30.300 0.017 0.000 1.256 127 R HN 0.977 nan 8.270 nan 0.000 0.550 128 G N 1.740 110.553 108.800 0.021 0.000 2.322 128 G HA2 -0.368 3.592 3.960 0.000 0.000 0.264 128 G HA3 -0.368 3.592 3.960 0.000 0.000 0.264 128 G C 0.465 175.371 174.900 0.010 0.000 0.992 128 G CA 1.239 46.350 45.100 0.018 0.000 0.624 128 G HN 0.458 nan 8.290 nan 0.000 0.543 129 T N -1.451 113.109 114.554 0.009 0.000 2.909 129 T HA 0.583 4.933 4.350 0.000 0.000 0.286 129 T C 0.385 175.086 174.700 0.003 0.000 1.002 129 T CA 0.345 62.449 62.100 0.007 0.000 1.074 129 T CB 1.810 70.683 68.868 0.009 0.000 0.984 129 T HN 0.925 nan 8.240 nan 0.000 0.495 130 Q N 3.176 122.976 119.800 0.000 0.000 2.304 130 Q HA 0.091 4.431 4.340 0.000 0.000 0.315 130 Q C -2.057 173.944 176.000 0.001 0.000 1.075 130 Q CA -0.952 54.850 55.803 -0.003 0.000 0.988 130 Q CB 0.100 28.836 28.738 -0.003 0.000 1.146 130 Q HN 0.473 nan 8.270 nan 0.000 0.383 131 P HA 0.065 nan 4.420 nan 0.000 0.276 131 P C -0.467 176.838 177.300 0.009 0.000 1.261 131 P CA -0.330 62.771 63.100 0.003 0.000 0.800 131 P CB 0.709 32.407 31.700 -0.003 0.000 1.066 132 D N -0.694 119.715 120.400 0.015 0.000 2.178 132 D HA -0.037 4.603 4.640 0.000 0.000 0.202 132 D C 0.540 176.852 176.300 0.019 0.000 0.974 132 D CA 1.529 55.545 54.000 0.026 0.000 0.841 132 D CB 0.048 40.871 40.800 0.039 0.000 0.953 132 D HN 0.111 nan 8.370 nan 0.000 0.478 133 L N -0.483 120.747 121.223 0.011 0.000 2.409 133 L HA 0.377 4.717 4.340 0.000 0.000 0.262 133 L C -1.057 175.813 176.870 -0.001 0.000 0.992 133 L CA -0.350 54.493 54.840 0.005 0.000 0.817 133 L CB 2.481 44.546 42.059 0.010 0.000 1.350 133 L HN -0.351 nan 8.230 nan 0.000 0.411 134 T N 4.484 119.033 114.554 -0.008 0.000 2.861 134 T HA 0.675 5.025 4.350 0.000 0.000 0.287 134 T C -0.716 173.973 174.700 -0.019 0.000 1.003 134 T CA -0.378 61.712 62.100 -0.017 0.000 0.977 134 T CB 1.197 70.050 68.868 -0.024 0.000 0.996 134 T HN 0.429 nan 8.240 nan 0.000 0.448 135 L N 2.681 123.888 121.223 -0.026 0.000 2.317 135 L HA 0.762 5.102 4.340 0.000 0.000 0.281 135 L C -0.665 176.138 176.870 -0.111 0.000 1.024 135 L CA -1.149 53.651 54.840 -0.067 0.000 0.810 135 L CB 1.717 43.764 42.059 -0.021 0.000 1.240 135 L HN 0.296 nan 8.230 nan 0.000 0.427 136 V N 3.051 122.888 119.914 -0.128 0.000 2.407 136 V HA 0.396 4.516 4.120 0.000 0.000 0.291 136 V C -0.569 175.435 176.094 -0.150 0.000 1.018 136 V CA -0.390 61.894 62.300 -0.027 0.000 0.842 136 V CB 1.418 33.345 31.823 0.174 0.000 0.996 136 V HN 0.377 nan 8.190 nan 0.000 0.426 137 F N 2.242 122.192 119.950 -0.000 0.000 2.408 137 F HA 0.387 4.914 4.527 0.000 0.000 0.344 137 F C 0.728 176.629 175.800 0.169 0.000 1.112 137 F CA -0.574 57.447 58.000 0.035 0.000 1.096 137 F CB 1.084 40.034 39.000 -0.084 0.000 1.129 137 F HN 0.391 nan 8.300 nan 0.000 0.486 138 D N 5.422 126.006 120.400 0.308 0.000 2.435 138 D HA 0.222 4.862 4.640 0.000 0.000 0.230 138 D C -0.068 176.530 176.300 0.496 0.000 1.215 138 D CA 0.371 54.591 54.000 0.366 0.000 0.947 138 D CB -0.124 40.845 40.800 0.281 0.000 1.048 138 D HN 0.540 nan 8.370 nan 0.000 0.512 139 R N 1.525 122.310 120.500 0.475 0.000 1.198 139 R HA -0.151 4.189 4.340 0.000 0.000 0.432 139 R C -0.602 175.948 176.300 0.416 0.000 1.352 139 R CA -0.196 56.144 56.100 0.399 0.000 0.985 139 R CB -0.680 29.818 30.300 0.330 0.000 3.033 139 R HN 0.638 nan 8.270 nan 0.000 0.534 140 H N 3.890 123.016 119.070 0.092 0.000 2.479 140 H HA 0.221 4.777 4.556 0.000 0.000 0.335 140 H C -1.731 173.422 175.328 -0.291 0.000 1.142 140 H CA -2.084 53.856 56.048 -0.180 0.000 1.234 140 H CB 1.921 31.445 29.762 -0.397 0.000 1.503 140 H HN 0.209 nan 8.280 nan 0.000 0.510 141 P HA -0.209 nan 4.420 nan 0.000 0.219 141 P C 1.572 178.647 177.300 -0.374 0.000 1.145 141 P CA 0.781 63.534 63.100 -0.578 0.000 0.813 141 P CB 0.183 31.507 31.700 -0.627 0.000 0.771 142 V N -0.203 119.566 119.914 -0.242 0.000 2.469 142 V HA -0.312 3.808 4.120 0.000 0.000 0.251 142 V C 2.115 178.182 176.094 -0.046 0.000 1.064 142 V CA 2.359 64.631 62.300 -0.047 0.000 1.066 142 V CB -1.280 30.611 31.823 0.114 0.000 0.667 142 V HN 0.118 nan 8.190 nan 0.000 0.461 143 A N 0.084 122.897 122.820 -0.010 0.000 1.883 143 A HA -0.204 4.116 4.320 0.000 0.000 0.217 143 A C 2.467 180.153 177.584 0.170 0.000 1.186 143 A CA 2.708 54.831 52.037 0.143 0.000 0.624 143 A CB -0.784 18.348 19.000 0.219 0.000 0.822 143 A HN 0.905 nan 8.150 nan 0.000 0.444 144 S N -1.831 113.848 115.700 -0.035 0.000 2.535 144 S HA 0.008 4.478 4.470 0.000 0.000 0.214 144 S C 1.457 176.054 174.600 -0.004 0.000 0.980 144 S CA 1.076 59.251 58.200 -0.042 0.000 0.907 144 S CB -0.379 62.793 63.200 -0.046 0.000 0.790 144 S HN 0.708 nan 8.310 nan 0.000 0.510 145 T N -1.889 112.645 114.554 -0.033 0.000 2.990 145 T HA 0.361 4.711 4.350 0.000 0.000 0.249 145 T C 1.326 176.011 174.700 -0.025 0.000 1.039 145 T CA 0.464 62.547 62.100 -0.028 0.000 1.036 145 T CB 0.224 69.053 68.868 -0.065 0.000 0.994 145 T HN 0.199 nan 8.240 nan 0.000 0.489 146 V N -0.205 119.686 119.914 -0.039 0.000 3.054 146 V HA 0.141 4.261 4.120 0.000 0.000 0.227 146 V C 2.648 178.683 176.094 -0.098 0.000 1.252 146 V CA 0.260 62.524 62.300 -0.060 0.000 1.279 146 V CB -0.145 31.627 31.823 -0.085 0.000 1.118 146 V HN 0.484 nan 8.190 nan 0.000 0.504 147 C N 0.163 119.377 119.300 -0.144 0.000 2.489 147 C HA -0.030 4.430 4.460 0.000 0.000 0.279 147 C C 2.546 177.394 174.990 -0.237 0.000 1.266 147 C CA 0.952 59.779 59.018 -0.318 0.000 1.707 147 C CB -0.950 26.416 27.740 -0.624 0.000 2.059 147 C HN 0.545 nan 8.230 nan 0.000 0.481 148 F N 1.288 121.140 119.950 -0.164 0.000 2.113 148 F HA -0.018 4.509 4.527 0.000 0.000 0.297 148 F C -0.147 175.592 175.800 -0.101 0.000 1.103 148 F CA 1.703 59.627 58.000 -0.127 0.000 1.248 148 F CB -2.062 36.828 39.000 -0.183 0.000 0.999 148 F HN 0.168 nan 8.300 nan 0.000 0.475 149 P HA -0.221 nan 4.420 nan 0.000 0.215 149 P C 1.518 178.834 177.300 0.026 0.000 1.157 149 P CA 2.335 65.467 63.100 0.052 0.000 0.874 149 P CB -0.238 31.478 31.700 0.027 0.000 0.790 150 A N -0.193 122.605 122.820 -0.037 0.000 1.940 150 A HA -0.172 4.148 4.320 0.000 0.000 0.219 150 A C 2.314 179.903 177.584 0.008 0.000 1.176 150 A CA 2.285 54.288 52.037 -0.056 0.000 0.631 150 A CB -1.621 17.296 19.000 -0.138 0.000 0.814 150 A HN 0.209 nan 8.150 nan 0.000 0.446 151 A N -0.409 122.378 122.820 -0.055 0.000 1.858 151 A HA -0.153 4.167 4.320 0.000 0.000 0.216 151 A C 2.228 179.812 177.584 0.001 0.000 1.190 151 A CA 1.401 53.401 52.037 -0.061 0.000 0.617 151 A CB -0.509 18.415 19.000 -0.126 0.000 0.827 151 A HN 0.433 nan 8.150 nan 0.000 0.443 152 R N -1.736 118.787 120.500 0.039 0.000 2.127 152 R HA -0.186 4.154 4.340 0.000 0.000 0.238 152 R C 2.049 178.383 176.300 0.058 0.000 1.134 152 R CA 1.793 57.924 56.100 0.052 0.000 0.975 152 R CB -0.765 29.576 30.300 0.069 0.000 0.865 152 R HN 0.800 nan 8.270 nan 0.000 0.447 153 Y N 1.309 121.585 120.300 -0.040 0.000 2.184 153 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 153 Y C 2.095 177.968 175.900 -0.044 0.000 1.129 153 Y CA 1.277 59.347 58.100 -0.049 0.000 1.144 153 Y CB -0.435 37.973 38.460 -0.086 0.000 0.995 153 Y HN -0.116 nan 8.280 nan 0.000 0.513 154 L N 0.096 121.249 121.223 -0.117 0.000 2.131 154 L HA -0.220 4.120 4.340 0.000 0.000 0.210 154 L C 2.165 178.926 176.870 -0.182 0.000 1.092 154 L CA 1.140 55.861 54.840 -0.199 0.000 0.759 154 L CB -0.546 41.471 42.059 -0.070 0.000 0.903 154 L HN 0.282 nan 8.230 nan 0.000 0.435 155 L N -0.320 120.834 121.223 -0.114 0.000 2.610 155 L HA 0.057 4.397 4.340 0.000 0.000 0.232 155 L C 1.652 178.476 176.870 -0.077 0.000 1.149 155 L CA 0.579 55.375 54.840 -0.073 0.000 0.872 155 L CB -0.710 41.332 42.059 -0.028 0.000 0.992 155 L HN 0.509 nan 8.230 nan 0.000 0.447 156 G N -0.242 108.471 108.800 -0.145 0.000 2.168 156 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 156 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 156 G C 0.570 175.438 174.900 -0.053 0.000 0.977 156 G CA 0.570 45.596 45.100 -0.123 0.000 0.659 156 G HN 0.344 nan 8.290 nan 0.000 0.533 157 D N -0.482 119.903 120.400 -0.025 0.000 2.371 157 D HA 0.248 4.888 4.640 0.000 0.000 0.221 157 D C 1.113 177.433 176.300 0.034 0.000 0.986 157 D CA 0.959 54.967 54.000 0.014 0.000 0.899 157 D CB 0.095 40.911 40.800 0.028 0.000 0.902 157 D HN 0.572 nan 8.370 nan 0.000 0.530 158 M N -0.546 119.078 119.600 0.039 0.000 2.449 158 M HA 0.066 4.546 4.480 0.000 0.000 0.291 158 M C -1.081 175.305 176.300 0.143 0.000 1.148 158 M CA -0.435 54.917 55.300 0.087 0.000 0.925 158 M CB 1.935 34.600 32.600 0.108 0.000 1.767 158 M HN -0.151 nan 8.290 nan 0.000 0.503 159 S N 2.262 118.044 115.700 0.138 0.000 2.617 159 S HA 0.304 4.774 4.470 0.000 0.000 0.269 159 S C 0.780 175.516 174.600 0.227 0.000 1.292 159 S CA -0.544 57.760 58.200 0.174 0.000 1.010 159 S CB 1.259 64.517 63.200 0.097 0.000 0.944 159 S HN 0.880 nan 8.310 nan 0.000 0.536 160 M N 2.308 122.051 119.600 0.238 0.000 2.108 160 M HA -0.078 4.402 4.480 0.000 0.000 0.261 160 M C 2.144 178.403 176.300 -0.069 0.000 1.066 160 M CA 1.890 57.146 55.300 -0.073 0.000 1.107 160 M CB -1.461 31.097 32.600 -0.071 0.000 1.356 160 M HN 0.905 nan 8.290 nan 0.000 0.406 161 C N 0.309 119.615 119.300 0.011 0.000 2.349 161 C HA -0.230 4.230 4.460 0.000 0.000 0.274 161 C C 2.843 177.850 174.990 0.028 0.000 1.178 161 C CA 1.932 60.966 59.018 0.026 0.000 1.769 161 C CB -1.709 26.056 27.740 0.043 0.000 2.047 161 C HN 0.736 nan 8.230 nan 0.000 0.448 162 A N -0.277 122.566 122.820 0.037 0.000 1.877 162 A HA -0.118 4.202 4.320 0.000 0.000 0.216 162 A C 2.080 179.676 177.584 0.021 0.000 1.186 162 A CA 1.850 53.911 52.037 0.041 0.000 0.620 162 A CB -0.942 18.094 19.000 0.059 0.000 0.822 162 A HN 0.663 nan 8.150 nan 0.000 0.443 163 L N -0.715 120.496 121.223 -0.019 0.000 2.089 163 L HA -0.192 4.148 4.340 0.000 0.000 0.213 163 L C 2.328 179.198 176.870 0.000 0.000 1.079 163 L CA 2.046 56.843 54.840 -0.072 0.000 0.758 163 L CB -0.437 41.433 42.059 -0.315 0.000 0.891 163 L HN 0.378 nan 8.230 nan 0.000 0.433 164 M N -1.670 117.944 119.600 0.023 0.000 2.349 164 M HA -0.031 4.449 4.480 0.000 0.000 0.266 164 M C 2.254 178.586 176.300 0.054 0.000 1.076 164 M CA 1.269 56.616 55.300 0.079 0.000 1.126 164 M CB -0.918 31.733 32.600 0.086 0.000 1.392 164 M HN 0.445 nan 8.290 nan 0.000 0.440 165 A N 0.678 123.524 122.820 0.042 0.000 1.898 165 A HA -0.120 4.200 4.320 0.000 0.000 0.216 165 A C 2.179 179.781 177.584 0.031 0.000 1.181 165 A CA 1.159 53.219 52.037 0.039 0.000 0.620 165 A CB -0.302 18.723 19.000 0.040 0.000 0.819 165 A HN 0.383 nan 8.150 nan 0.000 0.442 166 M N -0.568 119.049 119.600 0.029 0.000 2.074 166 M HA -0.086 4.394 4.480 0.000 0.000 0.258 166 M C 2.174 178.479 176.300 0.009 0.000 1.083 166 M CA 1.386 56.697 55.300 0.020 0.000 1.128 166 M CB -1.389 31.224 32.600 0.022 0.000 1.301 166 M HN 0.177 nan 8.290 nan 0.000 0.417 167 V N 1.579 121.503 119.914 0.018 0.000 2.257 167 V HA -0.377 3.743 4.120 0.000 0.000 0.257 167 V C 2.873 178.956 176.094 -0.017 0.000 1.077 167 V CA 2.504 64.807 62.300 0.005 0.000 1.063 167 V CB -1.776 30.074 31.823 0.045 0.000 0.664 167 V HN 0.604 nan 8.190 nan 0.000 0.450 168 A N 0.745 123.563 122.820 -0.004 0.000 1.881 168 A HA -0.363 3.957 4.320 0.000 0.000 0.219 168 A C 2.464 180.037 177.584 -0.018 0.000 1.215 168 A CA 3.577 55.610 52.037 -0.006 0.000 0.648 168 A CB -1.491 17.517 19.000 0.013 0.000 0.832 168 A HN 0.771 nan 8.150 nan 0.000 0.455 169 T N -1.921 112.624 114.554 -0.015 0.000 3.052 169 T HA 0.010 4.360 4.350 0.000 0.000 0.270 169 T C 0.762 175.425 174.700 -0.062 0.000 1.147 169 T CA 0.497 62.581 62.100 -0.026 0.000 1.089 169 T CB -0.770 68.092 68.868 -0.010 0.000 0.875 169 T HN 0.307 nan 8.240 nan 0.000 0.541 170 L N 3.617 124.797 121.223 -0.072 0.000 2.660 170 L HA 0.153 4.493 4.340 0.000 0.000 0.272 170 L C -1.935 174.861 176.870 -0.123 0.000 1.194 170 L CA -1.196 53.576 54.840 -0.113 0.000 0.945 170 L CB 0.435 42.441 42.059 -0.088 0.000 1.212 170 L HN 0.191 nan 8.230 nan 0.000 0.490 171 P HA 0.147 nan 4.420 nan 0.000 0.277 171 P C -0.845 176.380 177.300 -0.126 0.000 1.240 171 P CA -0.585 62.405 63.100 -0.182 0.000 0.798 171 P CB 0.691 32.198 31.700 -0.322 0.000 0.979 172 R N 1.671 122.149 120.500 -0.036 0.000 2.316 172 R HA 0.148 4.488 4.340 0.000 0.000 0.314 172 R C 0.357 176.713 176.300 0.092 0.000 1.069 172 R CA -0.024 56.085 56.100 0.015 0.000 0.959 172 R CB 0.175 30.485 30.300 0.015 0.000 0.987 172 R HN 0.518 nan 8.270 nan 0.000 0.446 173 E N 3.938 124.206 120.200 0.113 0.000 2.283 173 E HA 0.318 4.668 4.350 0.000 0.000 0.267 173 E C -2.100 174.584 176.600 0.140 0.000 1.045 173 E CA -2.037 54.489 56.400 0.210 0.000 0.884 173 E CB 1.067 30.903 29.700 0.226 0.000 1.106 173 E HN 0.391 nan 8.360 nan 0.000 0.408 174 P HA 0.075 nan 4.420 nan 0.000 0.277 174 P C -1.174 176.187 177.300 0.101 0.000 1.271 174 P CA -0.324 62.841 63.100 0.109 0.000 0.795 174 P CB 0.456 32.230 31.700 0.124 0.000 1.101 175 Q N -0.285 119.559 119.800 0.073 0.000 2.327 175 Q HA 0.456 4.796 4.340 0.000 0.000 0.254 175 Q C 0.701 176.732 176.000 0.051 0.000 0.952 175 Q CA 0.386 56.223 55.803 0.056 0.000 0.884 175 Q CB 0.563 29.326 28.738 0.042 0.000 1.224 175 Q HN 0.852 nan 8.270 nan 0.000 0.422 176 G N 1.253 110.077 108.800 0.040 0.000 2.273 176 G HA2 -0.150 3.810 3.960 0.000 0.000 0.162 176 G HA3 -0.150 3.810 3.960 0.000 0.000 0.162 176 G C 0.308 175.217 174.900 0.015 0.000 1.006 176 G CA -0.548 44.565 45.100 0.022 0.000 0.704 176 G HN 0.843 nan 8.290 nan 0.000 0.487 177 G N 0.207 109.037 108.800 0.050 0.000 2.442 177 G HA2 0.464 4.424 3.960 0.000 0.000 0.249 177 G HA3 0.464 4.424 3.960 0.000 0.000 0.249 177 G C -0.285 174.701 174.900 0.143 0.000 1.263 177 G CA -0.183 44.995 45.100 0.130 0.000 0.846 177 G HN 0.291 nan 8.290 nan 0.000 0.555 178 N N 0.880 119.717 118.700 0.227 0.000 2.354 178 N HA 0.322 5.062 4.740 0.000 0.000 0.287 178 N C -1.037 174.672 175.510 0.332 0.000 1.016 178 N CA -0.427 52.804 53.050 0.301 0.000 0.871 178 N CB 2.805 41.451 38.487 0.264 0.000 1.299 178 N HN 0.552 nan 8.380 nan 0.000 0.482 179 I N 1.009 121.750 120.570 0.285 0.000 2.433 179 I HA 0.429 4.599 4.170 0.000 0.000 0.292 179 I C -1.220 175.069 176.117 0.288 0.000 1.001 179 I CA -0.744 60.701 61.300 0.241 0.000 1.119 179 I CB 1.446 39.469 38.000 0.039 0.000 1.289 179 I HN 0.058 nan 8.210 nan 0.000 0.438 180 V N 7.943 127.997 119.914 0.233 0.000 2.313 180 V HA 0.253 4.373 4.120 0.000 0.000 0.278 180 V C 0.010 176.176 176.094 0.121 0.000 1.017 180 V CA -0.603 61.811 62.300 0.191 0.000 0.823 180 V CB 1.351 33.243 31.823 0.114 0.000 1.010 180 V HN 0.546 nan 8.190 nan 0.000 0.443 181 V N 5.181 125.154 119.914 0.097 0.000 2.405 181 V HA 0.191 4.311 4.120 0.000 0.000 0.264 181 V C 0.970 177.044 176.094 -0.032 0.000 1.048 181 V CA -0.281 62.025 62.300 0.010 0.000 0.966 181 V CB 1.009 32.851 31.823 0.032 0.000 1.015 181 V HN 1.002 nan 8.190 nan 0.000 0.477 182 T N 2.270 116.771 114.554 -0.089 0.000 2.907 182 T HA 0.523 4.873 4.350 0.000 0.000 0.298 182 T C 0.171 174.774 174.700 -0.161 0.000 1.017 182 T CA -0.356 61.688 62.100 -0.093 0.000 1.118 182 T CB 1.122 69.936 68.868 -0.089 0.000 0.948 182 T HN 0.831 nan 8.240 nan 0.000 0.531 183 T N 0.316 114.804 114.554 -0.110 0.000 2.901 183 T HA 0.757 5.107 4.350 0.000 0.000 0.293 183 T C -1.204 173.431 174.700 -0.108 0.000 1.084 183 T CA -1.028 60.998 62.100 -0.124 0.000 1.008 183 T CB 1.808 70.669 68.868 -0.013 0.000 1.170 183 T HN 0.678 nan 8.240 nan 0.000 0.509 184 L N 2.146 123.302 121.223 -0.112 0.000 2.545 184 L HA 0.433 4.773 4.340 0.000 0.000 0.258 184 L C -0.743 176.129 176.870 0.003 0.000 0.942 184 L CA -0.620 54.172 54.840 -0.081 0.000 0.855 184 L CB 2.217 44.165 42.059 -0.184 0.000 1.374 184 L HN 1.038 nan 8.230 nan 0.000 0.411 185 N N 3.043 121.766 118.700 0.039 0.000 2.441 185 N HA -0.036 4.704 4.740 0.000 0.000 0.251 185 N C 0.947 176.513 175.510 0.093 0.000 1.242 185 N CA 0.470 53.563 53.050 0.072 0.000 0.898 185 N CB 1.429 39.948 38.487 0.054 0.000 1.100 185 N HN 0.647 nan 8.380 nan 0.000 0.443 186 V N 1.429 121.409 119.914 0.110 0.000 2.490 186 V HA -0.182 3.938 4.120 0.000 0.000 0.250 186 V C 2.253 178.401 176.094 0.090 0.000 1.061 186 V CA 1.831 64.206 62.300 0.125 0.000 1.064 186 V CB -0.737 31.142 31.823 0.094 0.000 0.670 186 V HN 0.822 nan 8.190 nan 0.000 0.461 187 E N -0.028 120.209 120.200 0.062 0.000 2.047 187 E HA -0.278 4.072 4.350 0.000 0.000 0.191 187 E C 2.175 178.806 176.600 0.052 0.000 0.987 187 E CA 1.672 58.098 56.400 0.043 0.000 0.799 187 E CB -0.076 29.642 29.700 0.030 0.000 0.752 187 E HN 0.755 nan 8.360 nan 0.000 0.449 188 E N -0.037 120.198 120.200 0.058 0.000 2.153 188 E HA -0.190 4.160 4.350 0.000 0.000 0.194 188 E C 1.845 178.503 176.600 0.097 0.000 0.988 188 E CA 1.399 57.833 56.400 0.056 0.000 0.811 188 E CB -0.351 29.370 29.700 0.035 0.000 0.746 188 E HN 0.443 nan 8.360 nan 0.000 0.466 189 H N -0.899 118.162 119.070 -0.014 0.000 2.293 189 H HA -0.094 4.462 4.556 0.000 0.000 0.300 189 H C 2.041 177.347 175.328 -0.037 0.000 1.082 189 H CA 1.553 57.581 56.048 -0.034 0.000 1.308 189 H CB 0.035 29.769 29.762 -0.048 0.000 1.375 189 H HN 0.194 nan 8.280 nan 0.000 0.495 190 I N 0.427 121.026 120.570 0.048 0.000 2.202 190 I HA -0.272 3.898 4.170 0.000 0.000 0.242 190 I C 3.164 179.286 176.117 0.007 0.000 1.091 190 I CA 1.460 62.736 61.300 -0.040 0.000 1.368 190 I CB -0.397 37.573 38.000 -0.050 0.000 1.058 190 I HN 0.311 nan 8.210 nan 0.000 0.410 191 R N 0.710 121.226 120.500 0.028 0.000 2.139 191 R HA -0.187 4.153 4.340 0.000 0.000 0.243 191 R C 2.206 178.528 176.300 0.037 0.000 1.145 191 R CA 2.089 58.205 56.100 0.027 0.000 0.976 191 R CB -1.562 28.754 30.300 0.027 0.000 0.866 191 R HN 0.404 nan 8.270 nan 0.000 0.449 192 R N -0.695 119.841 120.500 0.059 0.000 2.119 192 R HA 0.175 4.515 4.340 0.000 0.000 0.222 192 R C 2.391 178.736 176.300 0.074 0.000 1.088 192 R CA 1.093 57.234 56.100 0.069 0.000 0.984 192 R CB -0.234 30.116 30.300 0.082 0.000 0.884 192 R HN 0.434 nan 8.270 nan 0.000 0.447 193 L N -0.293 120.968 121.223 0.063 0.000 2.072 193 L HA -0.087 4.253 4.340 0.000 0.000 0.205 193 L C 2.543 179.437 176.870 0.040 0.000 1.079 193 L CA 1.195 56.065 54.840 0.049 0.000 0.752 193 L CB -0.272 41.776 42.059 -0.019 0.000 0.906 193 L HN 0.062 nan 8.230 nan 0.000 0.436 194 R N -0.623 119.890 120.500 0.022 0.000 2.103 194 R HA -0.188 4.152 4.340 0.000 0.000 0.242 194 R C 2.231 178.548 176.300 0.027 0.000 1.142 194 R CA 2.048 58.158 56.100 0.017 0.000 0.960 194 R CB -0.381 29.925 30.300 0.010 0.000 0.858 194 R HN 0.289 nan 8.270 nan 0.000 0.439 195 T N -0.096 114.478 114.554 0.033 0.000 2.759 195 T HA -0.136 4.214 4.350 0.000 0.000 0.269 195 T C 1.271 175.996 174.700 0.042 0.000 1.042 195 T CA 1.794 63.915 62.100 0.035 0.000 1.140 195 T CB -0.186 68.703 68.868 0.036 0.000 0.864 195 T HN 0.434 nan 8.240 nan 0.000 0.455 201 E N 0.036 120.225 120.200 -0.018 0.000 3.428 201 E HA -0.320 4.031 4.350 0.000 0.000 0.443 201 E C 0.842 177.428 176.600 -0.023 0.000 1.604 201 E CA 2.161 58.550 56.400 -0.018 0.000 1.328 201 E CB -0.880 28.808 29.700 -0.019 0.000 1.408 201 E HN 0.584 nan 8.360 nan 0.000 0.437 202 Q N -0.291 119.490 119.800 -0.032 0.000 2.417 202 Q HA 0.133 4.473 4.340 0.000 0.000 0.241 202 Q C 1.342 177.315 176.000 -0.045 0.000 1.008 202 Q CA 0.066 55.848 55.803 -0.035 0.000 0.901 202 Q CB 0.376 29.093 28.738 -0.036 0.000 1.259 202 Q HN 0.453 nan 8.270 nan 0.000 0.489 203 I N 0.335 120.881 120.570 -0.039 0.000 2.429 203 I HA -0.059 4.111 4.170 0.000 0.000 0.247 203 I C 0.299 176.394 176.117 -0.037 0.000 1.099 203 I CA 0.949 62.229 61.300 -0.033 0.000 1.422 203 I CB -0.575 37.401 38.000 -0.039 0.000 1.112 203 I HN 0.759 nan 8.210 nan 0.000 0.430 204 D N 0.425 120.802 120.400 -0.038 0.000 3.218 204 D HA -0.119 4.521 4.640 0.000 0.000 0.220 204 D C 0.543 176.842 176.300 -0.002 0.000 1.005 204 D CA 0.049 54.040 54.000 -0.014 0.000 0.957 204 D CB -0.909 39.886 40.800 -0.009 0.000 0.904 204 D HN 0.018 nan 8.370 nan 0.000 0.415 205 I N 0.727 121.279 120.570 -0.029 0.000 2.876 205 I HA -0.067 4.103 4.170 0.000 0.000 0.264 205 I C 2.415 178.503 176.117 -0.049 0.000 1.204 205 I CA 0.973 62.239 61.300 -0.057 0.000 1.485 205 I CB -0.904 37.061 38.000 -0.058 0.000 1.103 205 I HN 0.407 nan 8.210 nan 0.000 0.446 206 T N 1.051 115.591 114.554 -0.024 0.000 2.904 206 T HA -0.104 4.246 4.350 0.000 0.000 0.267 206 T C 1.868 176.557 174.700 -0.020 0.000 1.059 206 T CA 0.923 63.006 62.100 -0.028 0.000 1.137 206 T CB 0.009 68.865 68.868 -0.021 0.000 0.879 206 T HN 0.179 nan 8.240 nan 0.000 0.467 207 L N 0.491 121.725 121.223 0.018 0.000 2.109 207 L HA 0.225 4.565 4.340 0.000 0.000 0.207 207 L C 2.007 178.877 176.870 0.000 0.000 1.086 207 L CA 1.546 56.417 54.840 0.051 0.000 0.760 207 L CB -0.426 41.734 42.059 0.168 0.000 0.910 207 L HN 0.267 nan 8.230 nan 0.000 0.437 208 I N -0.446 120.091 120.570 -0.056 0.000 2.439 208 I HA -0.191 3.979 4.170 0.000 0.000 0.251 208 I C 2.519 178.573 176.117 -0.106 0.000 1.139 208 I CA 1.073 62.278 61.300 -0.159 0.000 1.438 208 I CB -0.519 37.290 38.000 -0.318 0.000 1.085 208 I HN 0.315 nan 8.210 nan 0.000 0.427 209 A N 0.109 122.887 122.820 -0.070 0.000 1.898 209 A HA -0.177 4.143 4.320 0.000 0.000 0.216 209 A C 2.394 179.972 177.584 -0.009 0.000 1.181 209 A CA 2.322 54.344 52.037 -0.025 0.000 0.620 209 A CB -1.090 17.892 19.000 -0.030 0.000 0.819 209 A HN 0.368 nan 8.150 nan 0.000 0.442 210 T N 0.689 115.219 114.554 -0.041 0.000 2.674 210 T HA -0.115 4.235 4.350 0.000 0.000 0.265 210 T C 1.855 176.499 174.700 -0.093 0.000 1.039 210 T CA 1.506 63.568 62.100 -0.063 0.000 1.150 210 T CB -0.479 68.346 68.868 -0.071 0.000 0.864 210 T HN 0.334 nan 8.240 nan 0.000 0.427 211 L N 0.358 121.518 121.223 -0.105 0.000 2.042 211 L HA -0.153 4.187 4.340 0.000 0.000 0.210 211 L C 2.941 179.782 176.870 -0.049 0.000 1.076 211 L CA 1.476 56.233 54.840 -0.137 0.000 0.749 211 L CB -0.472 41.489 42.059 -0.164 0.000 0.893 211 L HN 0.197 nan 8.230 nan 0.000 0.432 212 R N -0.215 120.259 120.500 -0.043 0.000 2.081 212 R HA -0.141 4.199 4.340 0.000 0.000 0.235 212 R C 2.110 178.363 176.300 -0.079 0.000 1.131 212 R CA 1.532 57.574 56.100 -0.097 0.000 0.960 212 R CB -0.369 29.937 30.300 0.011 0.000 0.856 212 R HN 0.476 nan 8.270 nan 0.000 0.436 213 N N 0.197 118.944 118.700 0.078 0.000 2.142 213 N HA -0.115 4.625 4.740 0.000 0.000 0.186 213 N C 1.924 177.338 175.510 -0.160 0.000 1.023 213 N CA 1.269 54.389 53.050 0.117 0.000 0.852 213 N CB -0.357 38.156 38.487 0.043 0.000 0.998 213 N HN 0.037 nan 8.380 nan 0.000 0.424 214 V N 0.705 120.476 119.914 -0.238 0.000 2.287 214 V HA -0.238 3.882 4.120 0.000 0.000 0.248 214 V C 1.899 177.791 176.094 -0.337 0.000 1.053 214 V CA 1.458 63.556 62.300 -0.337 0.000 1.027 214 V CB -0.922 30.665 31.823 -0.393 0.000 0.646 214 V HN 0.179 nan 8.190 nan 0.000 0.447 215 Y N -0.716 119.433 120.300 -0.252 0.000 2.242 215 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 215 Y C 2.237 178.021 175.900 -0.192 0.000 1.137 215 Y CA 1.464 59.411 58.100 -0.254 0.000 1.181 215 Y CB -0.643 37.623 38.460 -0.324 0.000 0.989 215 Y HN 0.150 nan 8.280 nan 0.000 0.527 216 F N -0.804 119.187 119.950 0.068 0.000 2.102 216 F HA -0.331 4.196 4.527 0.000 0.000 0.298 216 F C 2.374 178.174 175.800 -0.000 0.000 1.105 216 F CA 1.195 59.230 58.000 0.058 0.000 1.239 216 F CB -0.555 38.506 39.000 0.102 0.000 0.991 216 F HN 0.001 nan 8.300 nan 0.000 0.474 217 M N -0.499 119.141 119.600 0.066 0.000 2.149 217 M HA -0.228 4.252 4.480 0.000 0.000 0.261 217 M C 2.215 178.470 176.300 -0.074 0.000 1.064 217 M CA 1.440 56.705 55.300 -0.059 0.000 1.102 217 M CB -0.584 31.871 32.600 -0.242 0.000 1.369 217 M HN 0.245 nan 8.290 nan 0.000 0.408 218 L N -0.029 121.128 121.223 -0.109 0.000 2.005 218 L HA -0.095 4.245 4.340 0.000 0.000 0.207 218 L C 2.291 179.124 176.870 -0.060 0.000 1.072 218 L CA 1.466 56.233 54.840 -0.121 0.000 0.744 218 L CB -0.597 41.370 42.059 -0.154 0.000 0.895 218 L HN -0.001 nan 8.230 nan 0.000 0.433 219 V N 0.401 120.314 119.914 -0.002 0.000 2.392 219 V HA -0.296 3.824 4.120 0.000 0.000 0.249 219 V C 2.342 178.383 176.094 -0.088 0.000 1.059 219 V CA 2.061 64.332 62.300 -0.049 0.000 1.051 219 V CB -0.677 31.180 31.823 0.057 0.000 0.658 219 V HN 0.581 nan 8.190 nan 0.000 0.455 220 N N -0.526 118.228 118.700 0.090 0.000 2.216 220 N HA -0.102 4.638 4.740 0.000 0.000 0.183 220 N C 1.846 177.472 175.510 0.194 0.000 1.017 220 N CA 1.730 54.900 53.050 0.199 0.000 0.861 220 N CB -0.574 38.044 38.487 0.219 0.000 0.986 220 N HN 0.436 nan 8.380 nan 0.000 0.428 221 T N 0.378 114.975 114.554 0.070 0.000 2.720 221 T HA -0.109 4.241 4.350 0.000 0.000 0.268 221 T C 2.144 176.965 174.700 0.202 0.000 1.037 221 T CA 0.975 63.116 62.100 0.067 0.000 1.144 221 T CB -0.416 68.334 68.868 -0.197 0.000 0.864 221 T HN 0.320 nan 8.240 nan 0.000 0.444 222 C N 0.624 119.957 119.300 0.055 0.000 2.450 222 C HA -0.010 4.450 4.460 0.000 0.000 0.279 222 C C 2.648 177.684 174.990 0.077 0.000 1.335 222 C CA 0.037 59.069 59.018 0.024 0.000 1.749 222 C CB -1.189 26.486 27.740 -0.107 0.000 1.963 222 C HN 0.581 nan 8.230 nan 0.000 0.501 223 H N -0.563 118.583 119.070 0.128 0.000 2.357 223 H HA -0.100 4.456 4.556 0.000 0.000 0.301 223 H C 2.036 177.462 175.328 0.163 0.000 1.082 223 H CA 1.589 57.708 56.048 0.117 0.000 1.342 223 H CB -0.784 29.053 29.762 0.124 0.000 1.389 223 H HN 0.576 nan 8.280 nan 0.000 0.511 224 F N 1.220 121.305 119.950 0.226 0.000 2.102 224 F HA -0.164 4.363 4.527 0.000 0.000 0.298 224 F C 2.225 178.129 175.800 0.174 0.000 1.105 224 F CA 1.079 59.201 58.000 0.202 0.000 1.239 224 F CB -0.459 38.694 39.000 0.255 0.000 0.991 224 F HN -0.006 nan 8.300 nan 0.000 0.474 225 L N -0.182 121.204 121.223 0.273 0.000 2.141 225 L HA -0.143 4.197 4.340 0.000 0.000 0.209 225 L C 2.595 179.482 176.870 0.028 0.000 1.094 225 L CA 1.137 56.058 54.840 0.135 0.000 0.763 225 L CB -0.639 41.565 42.059 0.242 0.000 0.908 225 L HN 0.096 nan 8.230 nan 0.000 0.437 226 R N -0.667 119.868 120.500 0.058 0.000 2.189 226 R HA -0.029 4.311 4.340 0.000 0.000 0.218 226 R C 1.426 177.723 176.300 -0.005 0.000 1.074 226 R CA 0.511 56.631 56.100 0.033 0.000 0.991 226 R CB 0.099 30.447 30.300 0.080 0.000 0.883 226 R HN 0.058 nan 8.270 nan 0.000 0.457 227 S N -0.295 115.383 115.700 -0.038 0.000 2.667 227 S HA 0.162 4.632 4.470 0.000 0.000 0.251 227 S C 0.707 175.222 174.600 -0.142 0.000 1.075 227 S CA 0.410 58.563 58.200 -0.078 0.000 1.130 227 S CB 0.663 63.820 63.200 -0.071 0.000 0.795 227 S HN 0.639 nan 8.310 nan 0.000 0.462 228 G N 1.576 110.304 108.800 -0.119 0.000 2.216 228 G HA2 -0.327 3.633 3.960 0.000 0.000 0.269 228 G HA3 -0.327 3.633 3.960 0.000 0.000 0.269 228 G C 0.419 175.203 174.900 -0.193 0.000 0.981 228 G CA 0.783 45.808 45.100 -0.125 0.000 0.658 228 G HN 0.492 nan 8.290 nan 0.000 0.539 229 R N -0.796 119.493 120.500 -0.352 0.000 2.541 229 R HA 0.717 5.057 4.340 0.000 0.000 0.263 229 R C 0.670 176.726 176.300 -0.406 0.000 1.112 229 R CA 0.271 56.063 56.100 -0.512 0.000 1.170 229 R CB 1.262 30.948 30.300 -1.023 0.000 1.167 229 R HN 0.751 nan 8.270 nan 0.000 0.582 230 V N -1.925 117.861 119.914 -0.215 0.000 3.182 230 V HA 0.366 4.486 4.120 0.000 0.000 0.308 230 V C 0.703 176.908 176.094 0.184 0.000 1.240 230 V CA -0.976 61.331 62.300 0.011 0.000 1.063 230 V CB 1.452 33.171 31.823 -0.173 0.000 1.076 230 V HN 1.083 nan 8.190 nan 0.000 0.446 231 W N 0.151 121.298 121.300 -0.256 0.000 2.392 231 W HA 0.000 4.660 4.660 0.000 0.000 0.279 231 W C 1.598 178.055 176.519 -0.104 0.000 1.225 231 W CA 1.138 58.176 57.345 -0.513 0.000 1.233 231 W CB -0.659 28.021 29.460 -1.299 0.000 1.122 231 W HN 0.674 nan 8.180 nan 0.000 0.561 232 R N 0.835 120.863 120.500 -0.785 0.000 2.073 232 R HA -0.069 4.271 4.340 0.000 0.000 0.229 232 R C 0.074 176.312 176.300 -0.102 0.000 1.120 232 R CA 1.071 56.783 56.100 -0.646 0.000 0.967 232 R CB -0.561 29.214 30.300 -0.876 0.000 0.862 232 R HN -0.034 nan 8.270 nan 0.000 0.436 233 D N 0.426 120.799 120.400 -0.045 0.000 2.368 233 D HA 0.086 4.726 4.640 0.000 0.000 0.268 233 D C 1.030 177.459 176.300 0.215 0.000 1.298 233 D CA 1.104 55.146 54.000 0.070 0.000 0.938 233 D CB 0.779 41.601 40.800 0.036 0.000 1.101 233 D HN 0.500 nan 8.370 nan 0.000 0.509 234 G N 2.450 111.360 108.800 0.183 0.000 2.195 234 G HA2 -0.275 3.685 3.960 0.000 0.000 0.224 234 G HA3 -0.275 3.685 3.960 0.000 0.000 0.224 234 G C 0.909 175.937 174.900 0.213 0.000 0.990 234 G CA 0.098 45.314 45.100 0.195 0.000 0.639 234 G HN 0.527 nan 8.290 nan 0.000 0.514 235 W N 1.360 122.700 121.300 0.065 0.000 2.322 235 W HA -0.082 4.578 4.660 0.000 0.000 0.326 235 W C 2.282 178.838 176.519 0.061 0.000 1.224 235 W CA 2.807 60.203 57.345 0.084 0.000 1.257 235 W CB -0.977 28.541 29.460 0.096 0.000 1.174 235 W HN 0.340 nan 8.180 nan 0.000 0.460 236 G N 0.945 109.925 108.800 0.300 0.000 2.703 236 G HA2 -0.366 3.594 3.960 0.000 0.000 0.222 236 G HA3 -0.366 3.594 3.960 0.000 0.000 0.222 236 G C 0.776 175.696 174.900 0.033 0.000 1.183 236 G CA 1.669 46.861 45.100 0.154 0.000 0.775 236 G HN 0.394 nan 8.290 nan 0.000 0.615 237 E N -0.367 119.854 120.200 0.036 0.000 2.321 237 E HA 0.392 4.742 4.350 0.000 0.000 0.189 237 E C 0.088 176.673 176.600 -0.026 0.000 1.125 237 E CA -0.233 56.173 56.400 0.010 0.000 1.005 237 E CB 0.114 29.832 29.700 0.031 0.000 1.140 237 E HN 0.445 nan 8.360 nan 0.000 0.457 238 L N -0.538 120.631 121.223 -0.091 0.000 2.362 238 L HA 0.576 4.916 4.340 0.000 0.000 0.275 238 L C -2.675 174.085 176.870 -0.184 0.000 0.998 238 L CA -2.440 52.319 54.840 -0.135 0.000 0.820 238 L CB 1.446 43.403 42.059 -0.169 0.000 1.270 238 L HN -0.228 nan 8.230 nan 0.000 0.415 239 P HA 0.035 nan 4.420 nan 0.000 0.258 239 P C -0.634 176.543 177.300 -0.205 0.000 1.172 239 P CA 0.266 63.288 63.100 -0.129 0.000 0.762 239 P CB 0.115 31.769 31.700 -0.076 0.000 0.764 240 T N 3.098 117.547 114.554 -0.175 0.000 2.908 240 T HA 0.042 4.392 4.350 0.000 0.000 0.301 240 T C 0.666 175.265 174.700 -0.169 0.000 1.019 240 T CA 0.446 62.437 62.100 -0.181 0.000 1.152 240 T CB -0.085 68.721 68.868 -0.103 0.000 0.966 240 T HN 0.240 nan 8.240 nan 0.000 0.540 241 S N 2.217 117.781 115.700 -0.227 0.000 2.548 241 S HA 0.475 4.945 4.470 0.000 0.000 0.277 241 S C 0.013 174.597 174.600 -0.027 0.000 1.315 241 S CA -0.725 57.348 58.200 -0.212 0.000 1.050 241 S CB 0.002 62.944 63.200 -0.431 0.000 0.918 241 S HN 0.855 nan 8.310 nan 0.000 0.497 242 C N 0.735 120.075 119.300 0.066 0.000 3.320 242 C HA 0.559 5.019 4.460 0.000 0.000 0.335 242 C C 2.070 177.111 174.990 0.084 0.000 1.430 242 C CA -0.765 58.286 59.018 0.056 0.000 1.271 242 C CB 0.620 28.374 27.740 0.024 0.000 1.609 242 C HN 0.895 nan 8.230 nan 0.000 0.457 243 G N 0.697 109.516 108.800 0.033 0.000 2.817 243 G HA2 -0.264 3.697 3.960 0.000 0.000 0.226 243 G HA3 -0.264 3.697 3.960 0.000 0.000 0.226 243 G C 1.449 176.373 174.900 0.040 0.000 1.115 243 G CA 2.192 47.300 45.100 0.014 0.000 0.750 243 G HN 1.328 nan 8.290 nan 0.000 0.637 244 A N -0.800 122.054 122.820 0.056 0.000 1.935 244 A HA 0.233 4.553 4.320 0.000 0.000 0.214 244 A C 2.115 179.773 177.584 0.123 0.000 1.178 244 A CA 1.423 53.506 52.037 0.076 0.000 0.640 244 A CB -0.458 18.568 19.000 0.042 0.000 0.825 244 A HN 0.514 nan 8.150 nan 0.000 0.447 245 Y N 0.957 121.281 120.300 0.040 0.000 2.165 245 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 245 Y C 2.201 178.152 175.900 0.084 0.000 1.155 245 Y CA 2.405 60.542 58.100 0.062 0.000 1.164 245 Y CB -0.250 38.239 38.460 0.049 0.000 0.978 245 Y HN 0.243 nan 8.280 nan 0.000 0.513 246 K N -1.067 119.382 120.400 0.081 0.000 2.026 246 K HA -0.246 4.075 4.320 0.000 0.000 0.208 246 K C 2.070 178.650 176.600 -0.034 0.000 1.048 246 K CA 1.826 58.097 56.287 -0.026 0.000 0.929 246 K CB -0.463 32.022 32.500 -0.024 0.000 0.713 246 K HN 0.372 nan 8.250 nan 0.000 0.439 247 H N 0.448 119.473 119.070 -0.074 0.000 2.352 247 H HA -0.127 4.430 4.556 0.000 0.000 0.299 247 H C 2.015 177.301 175.328 -0.070 0.000 1.097 247 H CA 2.198 58.208 56.048 -0.063 0.000 1.311 247 H CB 0.064 29.801 29.762 -0.041 0.000 1.377 247 H HN 0.131 nan 8.280 nan 0.000 0.504 248 R N 0.160 120.649 120.500 -0.019 0.000 2.103 248 R HA -0.106 4.234 4.340 0.000 0.000 0.242 248 R C 2.013 178.275 176.300 -0.063 0.000 1.142 248 R CA 1.670 57.722 56.100 -0.080 0.000 0.960 248 R CB -0.458 29.770 30.300 -0.120 0.000 0.858 248 R HN 0.302 nan 8.270 nan 0.000 0.439 249 A N -0.007 122.766 122.820 -0.077 0.000 2.238 249 A HA 0.014 4.334 4.320 0.000 0.000 0.208 249 A C 1.654 179.208 177.584 -0.051 0.000 1.177 249 A CA 0.944 52.993 52.037 0.020 0.000 0.804 249 A CB -0.310 18.593 19.000 -0.161 0.000 0.823 249 A HN 0.647 nan 8.150 nan 0.000 0.482 250 T N -3.287 111.201 114.554 -0.110 0.000 3.069 250 T HA 0.234 4.584 4.350 0.000 0.000 0.252 250 T C 0.520 175.143 174.700 -0.129 0.000 1.053 250 T CA -0.142 61.881 62.100 -0.128 0.000 0.964 250 T CB -0.111 68.656 68.868 -0.169 0.000 1.005 250 T HN 0.438 nan 8.240 nan 0.000 0.532 251 Q N 1.036 120.769 119.800 -0.113 0.000 2.235 251 Q HA 0.554 4.894 4.340 0.000 0.000 0.250 251 Q C -0.492 175.498 176.000 -0.016 0.000 0.909 251 Q CA -0.827 54.924 55.803 -0.087 0.000 0.910 251 Q CB 1.259 29.939 28.738 -0.096 0.000 1.223 251 Q HN 0.224 nan 8.270 nan 0.000 0.432 252 M N 2.374 121.965 119.600 -0.015 0.000 2.261 252 M HA -0.090 4.390 4.480 0.000 0.000 0.350 252 M C -0.353 175.968 176.300 0.036 0.000 1.343 252 M CA 1.003 56.314 55.300 0.019 0.000 1.003 252 M CB -0.182 32.420 32.600 0.003 0.000 1.848 252 M HN 0.717 nan 8.290 nan 0.000 0.456 253 D N 1.914 122.367 120.400 0.088 0.000 2.882 253 D HA -0.242 4.398 4.640 0.000 0.000 0.229 253 D C 0.739 177.042 176.300 0.005 0.000 1.167 253 D CA 1.112 55.152 54.000 0.067 0.000 0.759 253 D CB -0.568 40.250 40.800 0.030 0.000 1.088 253 D HN 0.759 nan 8.370 nan 0.000 0.425 254 A N -1.124 121.713 122.820 0.028 0.000 2.067 254 A HA 0.213 4.533 4.320 0.000 0.000 0.217 254 A C 0.630 178.055 177.584 -0.265 0.000 1.156 254 A CA 0.649 52.630 52.037 -0.093 0.000 0.683 254 A CB 0.198 19.158 19.000 -0.066 0.000 0.808 254 A HN 0.246 nan 8.150 nan 0.000 0.455 255 F N -0.879 119.052 119.950 -0.031 0.000 2.538 255 F HA 0.549 5.076 4.527 0.000 0.000 0.325 255 F C 0.093 175.706 175.800 -0.312 0.000 1.066 255 F CA -0.722 57.240 58.000 -0.063 0.000 0.946 255 F CB 1.948 40.990 39.000 0.069 0.000 1.199 255 F HN 0.245 nan 8.300 nan 0.000 0.473 256 Q N -0.318 119.319 119.800 -0.271 0.000 2.416 256 Q HA 0.436 4.776 4.340 0.000 0.000 0.281 256 Q C -1.323 174.389 176.000 -0.480 0.000 1.067 256 Q CA -1.394 53.926 55.803 -0.805 0.000 0.809 256 Q CB 2.191 30.648 28.738 -0.468 0.000 1.418 256 Q HN 0.609 nan 8.270 nan 0.000 0.411 257 E N 1.807 121.688 120.200 -0.532 0.000 2.452 257 E HA 0.008 4.358 4.350 0.000 0.000 0.261 257 E C -0.809 175.824 176.600 0.055 0.000 0.987 257 E CA 0.104 56.545 56.400 0.068 0.000 0.926 257 E CB 0.687 30.543 29.700 0.260 0.000 0.934 257 E HN 0.434 nan 8.360 nan 0.000 0.452 258 R N 3.689 124.280 120.500 0.152 0.000 2.521 258 R HA 0.217 4.557 4.340 0.000 0.000 0.295 258 R C 0.875 177.214 176.300 0.064 0.000 1.183 258 R CA 0.278 56.433 56.100 0.092 0.000 0.957 258 R CB 1.285 31.641 30.300 0.092 0.000 1.171 258 R HN 0.649 nan 8.270 nan 0.000 0.494 259 V N 1.765 121.661 119.914 -0.029 0.000 2.363 259 V HA -0.275 3.845 4.120 0.000 0.000 0.254 259 V C 0.862 176.896 176.094 -0.099 0.000 1.074 259 V CA 2.512 64.725 62.300 -0.146 0.000 1.069 259 V CB -0.223 31.545 31.823 -0.091 0.000 0.659 259 V HN 0.587 nan 8.190 nan 0.000 0.455 260 S N 0.892 116.589 115.700 -0.004 0.000 2.259 260 S HA 0.586 5.056 4.470 0.000 0.000 0.181 260 S C -2.685 171.978 174.600 0.104 0.000 1.589 260 S CA -1.035 57.188 58.200 0.037 0.000 1.234 260 S CB 1.012 64.225 63.200 0.020 0.000 1.119 260 S HN 0.619 nan 8.310 nan 0.000 0.458 261 P HA 0.372 nan 4.420 nan 0.000 0.280 261 P C -0.439 177.034 177.300 0.288 0.000 1.244 261 P CA -0.180 63.067 63.100 0.245 0.000 0.784 261 P CB 0.951 32.860 31.700 0.348 0.000 0.913 262 E N 0.836 121.168 120.200 0.221 0.000 2.313 262 E HA 0.077 4.427 4.350 0.000 0.000 0.272 262 E C 1.095 177.812 176.600 0.194 0.000 1.038 262 E CA -0.659 55.872 56.400 0.219 0.000 0.863 262 E CB 0.779 30.563 29.700 0.141 0.000 1.060 262 E HN 0.270 nan 8.360 nan 0.000 0.402 263 L N 3.335 124.664 121.223 0.177 0.000 2.137 263 L HA -0.155 4.185 4.340 0.000 0.000 0.213 263 L C 1.743 178.636 176.870 0.038 0.000 1.085 263 L CA 2.478 57.305 54.840 -0.021 0.000 0.760 263 L CB -0.544 41.569 42.059 0.091 0.000 0.893 263 L HN 0.734 nan 8.230 nan 0.000 0.434 264 G N -1.769 107.093 108.800 0.103 0.000 2.534 264 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 264 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 264 G C 1.138 176.211 174.900 0.287 0.000 1.128 264 G CA 0.608 45.802 45.100 0.156 0.000 0.784 264 G HN 0.479 nan 8.290 nan 0.000 0.542 265 D N 0.367 120.914 120.400 0.245 0.000 2.363 265 D HA -0.009 4.632 4.640 0.000 0.000 0.220 265 D C 1.809 178.242 176.300 0.222 0.000 0.994 265 D CA 0.973 55.177 54.000 0.341 0.000 0.890 265 D CB 0.256 41.211 40.800 0.258 0.000 0.906 265 D HN 0.451 nan 8.370 nan 0.000 0.530 266 T N -2.525 112.088 114.554 0.097 0.000 2.893 266 T HA 0.328 4.678 4.350 0.000 0.000 0.279 266 T C 1.455 176.099 174.700 -0.095 0.000 0.991 266 T CA -0.733 61.343 62.100 -0.040 0.000 0.950 266 T CB 1.195 69.970 68.868 -0.154 0.000 1.223 266 T HN -0.158 nan 8.240 nan 0.000 0.585 267 L N -0.594 120.466 121.223 -0.271 0.000 2.240 267 L HA 0.110 4.450 4.340 0.000 0.000 0.211 267 L C 2.296 179.121 176.870 -0.074 0.000 1.106 267 L CA 0.845 55.540 54.840 -0.241 0.000 0.793 267 L CB -0.444 41.410 42.059 -0.342 0.000 0.927 267 L HN 0.598 nan 8.230 nan 0.000 0.446 268 F N 0.024 120.046 119.950 0.121 0.000 2.186 268 F HA -0.154 4.373 4.527 0.000 0.000 0.299 268 F C 2.634 178.625 175.800 0.317 0.000 1.090 268 F CA 0.869 59.009 58.000 0.234 0.000 1.307 268 F CB -1.179 37.952 39.000 0.220 0.000 1.019 268 F HN 0.019 nan 8.300 nan 0.000 0.489 269 A N 0.923 123.928 122.820 0.309 0.000 1.958 269 A HA -0.222 4.098 4.320 0.000 0.000 0.221 269 A C 2.145 179.675 177.584 -0.090 0.000 1.178 269 A CA 2.122 54.197 52.037 0.063 0.000 0.642 269 A CB -1.344 17.681 19.000 0.041 0.000 0.816 269 A HN 0.531 nan 8.150 nan 0.000 0.453 270 L N -4.787 116.437 121.223 0.001 0.000 2.478 270 L HA 0.256 4.596 4.340 0.000 0.000 0.223 270 L C 1.598 178.330 176.870 -0.229 0.000 1.140 270 L CA 1.298 56.061 54.840 -0.129 0.000 0.842 270 L CB -0.508 41.540 42.059 -0.019 0.000 0.953 270 L HN 0.116 nan 8.230 nan 0.000 0.452 271 F N 0.380 120.327 119.950 -0.005 0.000 2.765 271 F HA 0.239 4.766 4.527 0.000 0.000 0.302 271 F C 1.393 177.269 175.800 0.126 0.000 1.111 271 F CA -0.007 58.014 58.000 0.036 0.000 1.359 271 F CB 0.020 39.063 39.000 0.071 0.000 1.097 271 F HN -0.001 nan 8.300 nan 0.000 0.577 272 K N 1.701 122.147 120.400 0.078 0.000 2.142 272 K HA 0.211 4.531 4.320 0.000 0.000 0.250 272 K C -0.797 175.735 176.600 -0.113 0.000 1.148 272 K CA 0.078 56.283 56.287 -0.137 0.000 1.040 272 K CB -0.299 31.718 32.500 -0.804 0.000 1.569 272 K HN -0.001 nan 8.250 nan 0.000 0.361 273 T N 0.495 115.047 114.554 -0.002 0.000 2.906 273 T HA 0.192 4.542 4.350 0.000 0.000 0.295 273 T C 1.310 176.021 174.700 0.019 0.000 1.075 273 T CA -0.530 61.563 62.100 -0.011 0.000 1.005 273 T CB 1.648 70.522 68.868 0.009 0.000 1.136 273 T HN 0.401 nan 8.240 nan 0.000 0.498 274 Q N 0.989 120.798 119.800 0.015 0.000 2.118 274 Q HA -0.291 4.049 4.340 0.000 0.000 0.211 274 Q C 1.855 177.874 176.000 0.031 0.000 0.998 274 Q CA 2.919 58.737 55.803 0.024 0.000 0.872 274 Q CB -1.475 27.275 28.738 0.019 0.000 0.925 274 Q HN 0.935 nan 8.270 nan 0.000 0.414 275 E N -0.152 120.062 120.200 0.023 0.000 2.219 275 E HA -0.062 4.288 4.350 0.000 0.000 0.198 275 E C 1.620 178.214 176.600 -0.009 0.000 0.998 275 E CA 1.340 57.747 56.400 0.013 0.000 0.818 275 E CB -0.040 29.662 29.700 0.004 0.000 0.741 275 E HN 0.709 nan 8.360 nan 0.000 0.477 276 L N -0.063 121.148 121.223 -0.020 0.000 2.808 276 L HA 0.260 4.600 4.340 0.000 0.000 0.246 276 L C -0.221 176.727 176.870 0.129 0.000 1.153 276 L CA -0.328 54.471 54.840 -0.068 0.000 0.956 276 L CB 0.233 42.168 42.059 -0.207 0.000 1.270 276 L HN -0.023 nan 8.230 nan 0.000 0.528 277 L N -0.690 120.604 121.223 0.117 0.000 2.334 277 L HA 0.440 4.780 4.340 0.000 0.000 0.272 277 L C -0.100 176.830 176.870 0.100 0.000 1.020 277 L CA -1.072 53.848 54.840 0.133 0.000 0.812 277 L CB 0.876 43.011 42.059 0.126 0.000 1.264 277 L HN -0.024 nan 8.230 nan 0.000 0.439 278 D N -0.534 119.918 120.400 0.088 0.000 2.414 278 D HA 0.011 4.651 4.640 0.000 0.000 0.251 278 D C 0.392 176.721 176.300 0.048 0.000 1.252 278 D CA -0.316 53.718 54.000 0.057 0.000 0.999 278 D CB 0.501 41.325 40.800 0.040 0.000 1.093 278 D HN 0.554 nan 8.370 nan 0.000 0.515 279 D N -0.453 119.967 120.400 0.034 0.000 2.204 279 D HA -0.248 4.392 4.640 0.000 0.000 0.189 279 D C 2.033 178.352 176.300 0.031 0.000 1.006 279 D CA 2.231 56.248 54.000 0.028 0.000 0.855 279 D CB -0.115 40.697 40.800 0.020 0.000 0.946 279 D HN 0.485 nan 8.370 nan 0.000 0.448 280 R N -0.989 119.531 120.500 0.034 0.000 2.189 280 R HA 0.100 4.440 4.340 0.000 0.000 0.223 280 R C 1.573 177.901 176.300 0.046 0.000 1.092 280 R CA 1.075 57.196 56.100 0.035 0.000 0.989 280 R CB -0.032 30.289 30.300 0.034 0.000 0.876 280 R HN 0.348 nan 8.270 nan 0.000 0.457 281 G N 0.109 108.944 108.800 0.059 0.000 2.192 281 G HA2 -0.201 3.759 3.960 0.000 0.000 0.193 281 G HA3 -0.201 3.759 3.960 0.000 0.000 0.193 281 G C -0.157 174.813 174.900 0.117 0.000 0.999 281 G CA -0.261 44.882 45.100 0.073 0.000 0.659 281 G HN 0.153 nan 8.290 nan 0.000 0.503 282 V N 2.109 122.095 119.914 0.121 0.000 2.394 282 V HA 0.562 4.682 4.120 0.000 0.000 0.282 282 V C 1.087 177.279 176.094 0.164 0.000 1.031 282 V CA -0.766 61.631 62.300 0.163 0.000 0.881 282 V CB 1.498 33.392 31.823 0.118 0.000 0.982 282 V HN 0.432 nan 8.190 nan 0.000 0.451 283 I N 5.943 126.656 120.570 0.238 0.000 2.826 283 I HA -0.026 4.144 4.170 0.000 0.000 0.295 283 I C 0.051 176.238 176.117 0.116 0.000 1.213 283 I CA -0.158 61.270 61.300 0.213 0.000 1.436 283 I CB 0.391 38.543 38.000 0.254 0.000 1.348 283 I HN 0.432 nan 8.210 nan 0.000 0.570 284 L N 8.385 129.680 121.223 0.121 0.000 2.514 284 L HA -0.018 4.322 4.340 0.000 0.000 0.280 284 L C 1.525 178.313 176.870 -0.136 0.000 1.223 284 L CA 0.742 55.571 54.840 -0.019 0.000 0.864 284 L CB 0.187 42.217 42.059 -0.047 0.000 1.118 284 L HN 0.695 nan 8.230 nan 0.000 0.494 285 E N 2.445 122.496 120.200 -0.248 0.000 2.077 285 E HA -0.170 4.180 4.350 0.000 0.000 0.193 285 E C 1.896 178.045 176.600 -0.751 0.000 0.989 285 E CA 1.260 57.430 56.400 -0.384 0.000 0.800 285 E CB 0.188 29.667 29.700 -0.369 0.000 0.746 285 E HN 0.583 nan 8.360 nan 0.000 0.452 286 V N 1.346 120.753 119.914 -0.845 0.000 2.469 286 V HA -0.238 3.882 4.120 0.000 0.000 0.251 286 V C 2.054 177.903 176.094 -0.409 0.000 1.064 286 V CA 1.902 63.703 62.300 -0.832 0.000 1.066 286 V CB -0.422 30.997 31.823 -0.673 0.000 0.667 286 V HN 0.312 nan 8.190 nan 0.000 0.461 287 H N 0.207 119.151 119.070 -0.210 0.000 2.395 287 H HA 0.123 4.679 4.556 0.000 0.000 0.299 287 H C 2.324 177.530 175.328 -0.202 0.000 1.070 287 H CA 1.404 57.364 56.048 -0.146 0.000 1.356 287 H CB -0.639 29.069 29.762 -0.090 0.000 1.401 287 H HN 0.556 nan 8.280 nan 0.000 0.524 288 A N 0.801 123.584 122.820 -0.061 0.000 1.969 288 A HA -0.150 4.170 4.320 0.000 0.000 0.218 288 A C 1.916 179.564 177.584 0.106 0.000 1.169 288 A CA 0.923 52.926 52.037 -0.055 0.000 0.635 288 A CB -0.814 18.308 19.000 0.204 0.000 0.810 288 A HN 0.313 nan 8.150 nan 0.000 0.445 289 W N 0.011 121.272 121.300 -0.065 0.000 2.321 289 W HA -0.153 4.507 4.660 0.000 0.000 0.306 289 W C 2.781 179.234 176.519 -0.110 0.000 1.217 289 W CA 0.829 58.138 57.345 -0.060 0.000 1.257 289 W CB -1.255 28.173 29.460 -0.052 0.000 1.145 289 W HN 0.432 nan 8.180 nan 0.000 0.509 290 A N 0.015 122.882 122.820 0.079 0.000 1.883 290 A HA -0.181 4.139 4.320 0.000 0.000 0.217 290 A C 2.164 179.599 177.584 -0.247 0.000 1.186 290 A CA 1.869 53.859 52.037 -0.078 0.000 0.624 290 A CB -1.097 17.838 19.000 -0.108 0.000 0.822 290 A HN 0.252 nan 8.150 nan 0.000 0.444 291 L N -0.691 120.261 121.223 -0.452 0.000 2.201 291 L HA -0.160 4.180 4.340 0.000 0.000 0.212 291 L C 1.969 178.585 176.870 -0.424 0.000 1.105 291 L CA 1.133 55.515 54.840 -0.764 0.000 0.775 291 L CB -0.606 40.455 42.059 -1.663 0.000 0.913 291 L HN 0.310 nan 8.230 nan 0.000 0.440 292 D N 0.320 120.665 120.400 -0.092 0.000 2.097 292 D HA -0.137 4.503 4.640 0.000 0.000 0.197 292 D C 2.258 178.588 176.300 0.049 0.000 0.984 292 D CA 1.466 55.546 54.000 0.135 0.000 0.826 292 D CB -0.073 40.827 40.800 0.166 0.000 0.973 292 D HN 0.261 nan 8.370 nan 0.000 0.460 293 A N 0.935 123.750 122.820 -0.008 0.000 1.865 293 A HA -0.182 4.138 4.320 0.000 0.000 0.217 293 A C 2.174 179.752 177.584 -0.011 0.000 1.191 293 A CA 1.481 53.507 52.037 -0.019 0.000 0.623 293 A CB -0.987 17.993 19.000 -0.032 0.000 0.826 293 A HN 0.281 nan 8.150 nan 0.000 0.444 294 L N -0.919 120.280 121.223 -0.039 0.000 2.127 294 L HA -0.139 4.201 4.340 0.000 0.000 0.211 294 L C 2.410 179.318 176.870 0.063 0.000 1.089 294 L CA 2.490 57.315 54.840 -0.026 0.000 0.757 294 L CB -0.368 41.632 42.059 -0.099 0.000 0.899 294 L HN 0.554 nan 8.230 nan 0.000 0.434 295 M N -1.253 118.437 119.600 0.149 0.000 2.193 295 M HA -0.082 4.398 4.480 0.000 0.000 0.265 295 M C 1.987 178.384 176.300 0.163 0.000 1.071 295 M CA 1.728 57.190 55.300 0.271 0.000 1.140 295 M CB -0.026 32.797 32.600 0.372 0.000 1.369 295 M HN 0.463 nan 8.290 nan 0.000 0.423 296 L N -0.776 120.508 121.223 0.101 0.000 2.313 296 L HA 0.045 4.385 4.340 0.000 0.000 0.214 296 L C 1.895 178.791 176.870 0.043 0.000 1.119 296 L CA 1.551 56.429 54.840 0.063 0.000 0.809 296 L CB -0.680 41.402 42.059 0.039 0.000 0.933 296 L HN 0.108 nan 8.230 nan 0.000 0.449 297 K N -0.177 120.245 120.400 0.037 0.000 2.103 297 K HA 0.033 4.353 4.320 0.000 0.000 0.204 297 K C 2.028 178.640 176.600 0.019 0.000 1.052 297 K CA 1.417 57.716 56.287 0.020 0.000 0.945 297 K CB -0.137 32.364 32.500 0.002 0.000 0.722 297 K HN 0.399 nan 8.250 nan 0.000 0.443 298 L N 0.124 121.367 121.223 0.033 0.000 2.179 298 L HA -0.046 4.294 4.340 0.000 0.000 0.208 298 L C 2.290 179.171 176.870 0.020 0.000 1.096 298 L CA 0.671 55.521 54.840 0.017 0.000 0.779 298 L CB -0.077 42.000 42.059 0.029 0.000 0.922 298 L HN 0.090 nan 8.230 nan 0.000 0.443 299 R N -0.194 120.335 120.500 0.049 0.000 2.237 299 R HA -0.106 4.234 4.340 0.000 0.000 0.219 299 R C 1.273 177.581 176.300 0.014 0.000 1.080 299 R CA 0.535 56.658 56.100 0.038 0.000 0.995 299 R CB -0.200 30.133 30.300 0.054 0.000 0.875 299 R HN 0.257 nan 8.270 nan 0.000 0.462 300 N N 0.464 119.170 118.700 0.011 0.000 2.449 300 N HA 0.034 4.774 4.740 0.000 0.000 0.191 300 N C -0.689 174.817 175.510 -0.007 0.000 1.161 300 N CA 0.374 53.430 53.050 0.010 0.000 0.863 300 N CB 0.228 38.729 38.487 0.024 0.000 0.980 300 N HN 0.058 nan 8.380 nan 0.000 0.458 301 L N 0.129 121.332 121.223 -0.034 0.000 2.365 301 L HA 0.370 4.710 4.340 0.000 0.000 0.273 301 L C -0.042 176.784 176.870 -0.074 0.000 1.000 301 L CA -0.645 54.155 54.840 -0.067 0.000 0.819 301 L CB 2.061 44.033 42.059 -0.144 0.000 1.284 301 L HN -0.100 nan 8.230 nan 0.000 0.418 302 N N 1.619 120.297 118.700 -0.037 0.000 2.437 302 N HA 0.427 5.167 4.740 0.000 0.000 0.243 302 N C -1.275 174.110 175.510 -0.209 0.000 1.041 302 N CA -0.366 52.612 53.050 -0.120 0.000 0.940 302 N CB 1.003 39.549 38.487 0.099 0.000 1.133 302 N HN 0.239 nan 8.380 nan 0.000 0.506 303 V N 4.595 124.233 119.914 -0.461 0.000 2.459 303 V HA 0.563 4.683 4.120 0.000 0.000 0.295 303 V C -0.646 175.140 176.094 -0.512 0.000 1.029 303 V CA -0.373 61.750 62.300 -0.294 0.000 0.874 303 V CB 0.797 32.510 31.823 -0.183 0.000 0.985 303 V HN 0.475 nan 8.190 nan 0.000 0.438 304 F N 1.171 121.127 119.950 0.010 0.000 2.691 304 F HA 0.823 5.350 4.527 0.000 0.000 0.334 304 F C 0.275 176.097 175.800 0.037 0.000 1.107 304 F CA -0.841 57.182 58.000 0.038 0.000 0.991 304 F CB 1.985 41.014 39.000 0.047 0.000 1.400 304 F HN 0.453 nan 8.300 nan 0.000 0.503 305 S N 0.147 116.008 115.700 0.269 0.000 2.546 305 S HA 0.948 5.418 4.470 0.000 0.000 0.274 305 S C -1.406 173.276 174.600 0.136 0.000 1.121 305 S CA -0.651 57.649 58.200 0.166 0.000 0.887 305 S CB 1.817 65.113 63.200 0.159 0.000 1.094 305 S HN 1.242 nan 8.310 nan 0.000 0.474 306 A N 1.249 124.118 122.820 0.082 0.000 2.422 306 A HA 0.710 5.030 4.320 0.000 0.000 0.302 306 A C -1.213 176.389 177.584 0.030 0.000 1.041 306 A CA -0.661 51.408 52.037 0.054 0.000 0.708 306 A CB 1.402 20.422 19.000 0.033 0.000 1.257 306 A HN 0.916 nan 8.150 nan 0.000 0.414 307 D N 1.567 121.986 120.400 0.032 0.000 2.264 307 D HA 0.451 5.091 4.640 0.000 0.000 0.250 307 D C 0.137 176.438 176.300 0.001 0.000 1.113 307 D CA -0.093 53.919 54.000 0.019 0.000 0.871 307 D CB 0.621 41.439 40.800 0.031 0.000 1.167 307 D HN 0.342 nan 8.370 nan 0.000 0.447 308 L N 3.387 124.600 121.223 -0.017 0.000 3.062 308 L HA 0.121 4.461 4.340 0.000 0.000 0.255 308 L C 1.409 178.268 176.870 -0.018 0.000 1.274 308 L CA -0.104 54.722 54.840 -0.023 0.000 1.047 308 L CB -0.037 41.995 42.059 -0.044 0.000 1.402 308 L HN 0.453 nan 8.230 nan 0.000 0.550 309 S N -1.635 114.061 115.700 -0.007 0.000 2.522 309 S HA 0.038 4.508 4.470 0.000 0.000 0.227 309 S C 1.269 175.869 174.600 0.001 0.000 0.986 309 S CA 0.267 58.466 58.200 -0.001 0.000 0.929 309 S CB 0.054 63.258 63.200 0.007 0.000 0.769 309 S HN 0.382 nan 8.310 nan 0.000 0.529 310 G N 1.616 110.416 108.800 -0.001 0.000 2.485 310 G HA2 0.418 4.378 3.960 0.000 0.000 0.260 310 G HA3 0.418 4.378 3.960 0.000 0.000 0.260 310 G C 0.093 174.991 174.900 -0.003 0.000 1.459 310 G CA 0.098 45.197 45.100 -0.001 0.000 1.060 310 G HN 0.500 nan 8.290 nan 0.000 0.546 311 T N -1.970 112.581 114.554 -0.004 0.000 2.902 311 T HA 0.423 4.773 4.350 0.000 0.000 0.280 311 T C -1.505 173.189 174.700 -0.011 0.000 0.992 311 T CA -1.249 60.847 62.100 -0.006 0.000 1.015 311 T CB 1.898 70.763 68.868 -0.006 0.000 1.044 311 T HN 0.102 nan 8.240 nan 0.000 0.520 312 P HA -0.127 nan 4.420 nan 0.000 0.216 312 P C 1.701 178.986 177.300 -0.026 0.000 1.153 312 P CA 0.941 64.028 63.100 -0.022 0.000 0.858 312 P CB 0.008 31.692 31.700 -0.026 0.000 0.789 313 R N 0.191 120.677 120.500 -0.023 0.000 2.083 313 R HA -0.192 4.148 4.340 0.000 0.000 0.237 313 R C 2.192 178.481 176.300 -0.019 0.000 1.137 313 R CA 1.831 57.917 56.100 -0.023 0.000 0.951 313 R CB -0.638 29.650 30.300 -0.019 0.000 0.851 313 R HN 0.249 nan 8.270 nan 0.000 0.434 314 Q N -0.562 119.230 119.800 -0.014 0.000 2.170 314 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 314 Q C 2.357 178.350 176.000 -0.012 0.000 0.976 314 Q CA 1.659 57.456 55.803 -0.011 0.000 0.858 314 Q CB -0.075 28.659 28.738 -0.006 0.000 0.907 314 Q HN 0.447 nan 8.270 nan 0.000 0.433 315 C N -0.236 119.056 119.300 -0.014 0.000 2.453 315 C HA -0.102 4.358 4.460 0.000 0.000 0.277 315 C C 2.835 177.813 174.990 -0.019 0.000 1.262 315 C CA 0.811 59.820 59.018 -0.015 0.000 1.718 315 C CB -1.051 26.679 27.740 -0.017 0.000 2.031 315 C HN 0.644 nan 8.230 nan 0.000 0.480 316 A N 0.579 123.383 122.820 -0.026 0.000 1.877 316 A HA 0.064 4.384 4.320 0.000 0.000 0.216 316 A C 2.396 179.962 177.584 -0.029 0.000 1.186 316 A CA 2.114 54.132 52.037 -0.032 0.000 0.620 316 A CB -1.126 17.849 19.000 -0.041 0.000 0.822 316 A HN 0.590 nan 8.150 nan 0.000 0.443 317 A N -0.360 122.446 122.820 -0.024 0.000 1.929 317 A HA -0.208 4.112 4.320 0.000 0.000 0.221 317 A C 2.256 179.828 177.584 -0.019 0.000 1.211 317 A CA 2.536 54.561 52.037 -0.020 0.000 0.657 317 A CB -1.274 17.718 19.000 -0.014 0.000 0.827 317 A HN 0.577 nan 8.150 nan 0.000 0.462 318 V N -0.576 119.329 119.914 -0.015 0.000 2.307 318 V HA -0.223 3.897 4.120 0.000 0.000 0.245 318 V C 2.521 178.602 176.094 -0.023 0.000 1.045 318 V CA 1.923 64.216 62.300 -0.011 0.000 1.024 318 V CB -0.938 30.885 31.823 -0.001 0.000 0.651 318 V HN 0.394 nan 8.190 nan 0.000 0.449 319 V N -0.189 119.708 119.914 -0.030 0.000 2.490 319 V HA -0.196 3.924 4.120 0.000 0.000 0.250 319 V C 2.486 178.532 176.094 -0.079 0.000 1.061 319 V CA 1.704 63.974 62.300 -0.050 0.000 1.064 319 V CB -0.661 31.140 31.823 -0.036 0.000 0.670 319 V HN 0.586 nan 8.190 nan 0.000 0.461 320 E N 0.853 121.018 120.200 -0.058 0.000 2.152 320 E HA -0.120 4.230 4.350 0.000 0.000 0.192 320 E C 2.419 178.982 176.600 -0.062 0.000 0.983 320 E CA 1.447 57.810 56.400 -0.061 0.000 0.818 320 E CB -0.201 29.473 29.700 -0.043 0.000 0.758 320 E HN 0.764 nan 8.360 nan 0.000 0.467 321 S N 1.262 116.934 115.700 -0.046 0.000 2.442 321 S HA -0.087 4.384 4.470 0.000 0.000 0.236 321 S C 2.032 176.604 174.600 -0.047 0.000 1.007 321 S CA 0.586 58.766 58.200 -0.033 0.000 0.965 321 S CB -0.391 62.801 63.200 -0.014 0.000 0.773 321 S HN 0.171 nan 8.310 nan 0.000 0.504 322 L N 0.454 121.621 121.223 -0.094 0.000 2.551 322 L HA 0.096 4.436 4.340 0.000 0.000 0.228 322 L C 2.216 178.957 176.870 -0.216 0.000 1.153 322 L CA 0.223 54.957 54.840 -0.176 0.000 0.851 322 L CB -0.474 41.380 42.059 -0.342 0.000 0.959 322 L HN 0.284 nan 8.230 nan 0.000 0.451 323 L N 1.038 122.175 121.223 -0.142 0.000 2.042 323 L HA -0.135 4.205 4.340 0.000 0.000 0.210 323 L C -0.312 176.520 176.870 -0.063 0.000 1.076 323 L CA 1.861 56.631 54.840 -0.116 0.000 0.749 323 L CB -1.078 40.937 42.059 -0.073 0.000 0.893 323 L HN 0.160 nan 8.230 nan 0.000 0.432 324 P HA -0.161 nan 4.420 nan 0.000 0.222 324 P C 1.548 178.870 177.300 0.038 0.000 1.147 324 P CA 1.088 64.192 63.100 0.007 0.000 0.790 324 P CB 0.030 31.739 31.700 0.015 0.000 0.780 325 L N -1.851 119.408 121.223 0.060 0.000 2.558 325 L HA 0.172 4.512 4.340 0.000 0.000 0.225 325 L C 1.424 178.424 176.870 0.216 0.000 1.128 325 L CA 0.526 55.463 54.840 0.162 0.000 0.868 325 L CB -0.912 41.328 42.059 0.301 0.000 1.006 325 L HN -0.031 nan 8.230 nan 0.000 0.454 326 M N -0.343 119.314 119.600 0.096 0.000 2.216 326 M HA 0.210 4.690 4.480 0.000 0.000 0.356 326 M C 0.641 177.005 176.300 0.107 0.000 1.205 326 M CA -0.256 55.114 55.300 0.117 0.000 1.122 326 M CB 1.065 33.620 32.600 -0.075 0.000 1.571 326 M HN 0.070 nan 8.290 nan 0.000 0.464 327 S N 2.009 117.792 115.700 0.138 0.000 2.549 327 S HA 0.315 4.785 4.470 0.000 0.000 0.286 327 S C 0.088 174.712 174.600 0.039 0.000 1.314 327 S CA -0.883 57.364 58.200 0.079 0.000 1.062 327 S CB 0.230 63.475 63.200 0.075 0.000 0.865 327 S HN 0.731 nan 8.310 nan 0.000 0.498 328 S N 0.990 116.705 115.700 0.025 0.000 2.599 328 S HA 0.833 5.303 4.470 0.000 0.000 0.294 328 S C -0.211 174.397 174.600 0.012 0.000 1.094 328 S CA -0.760 57.445 58.200 0.009 0.000 0.931 328 S CB 1.529 64.733 63.200 0.008 0.000 1.093 328 S HN 0.943 nan 8.310 nan 0.000 0.488 329 T N -0.399 114.161 114.554 0.010 0.000 2.938 329 T HA 0.712 5.062 4.350 0.000 0.000 0.285 329 T C -0.456 174.260 174.700 0.027 0.000 1.028 329 T CA -1.081 61.035 62.100 0.027 0.000 1.005 329 T CB 0.492 69.389 68.868 0.048 0.000 1.157 329 T HN 0.635 nan 8.240 nan 0.000 0.550 330 L N 1.573 122.813 121.223 0.029 0.000 2.280 330 L HA 0.613 4.953 4.340 0.000 0.000 0.287 330 L C 0.453 177.341 176.870 0.029 0.000 1.023 330 L CA -0.688 54.164 54.840 0.020 0.000 0.819 330 L CB 1.506 43.570 42.059 0.009 0.000 1.212 330 L HN 0.753 nan 8.230 nan 0.000 0.420 331 S N 1.476 117.193 115.700 0.028 0.000 2.721 331 S HA 0.521 4.991 4.470 0.000 0.000 0.296 331 S C -1.069 173.542 174.600 0.017 0.000 1.093 331 S CA -0.621 57.598 58.200 0.032 0.000 0.959 331 S CB 1.253 64.482 63.200 0.049 0.000 1.301 331 S HN 0.812 nan 8.310 nan 0.000 0.550 332 D N -0.811 119.607 120.400 0.030 0.000 2.585 332 D HA 0.224 4.864 4.640 0.000 0.000 0.254 332 D C 0.694 177.058 176.300 0.106 0.000 1.067 332 D CA -0.562 53.476 54.000 0.063 0.000 1.090 332 D CB 0.389 41.235 40.800 0.077 0.000 1.408 332 D HN 0.410 nan 8.370 nan 0.000 0.554 333 F N 0.929 120.913 119.950 0.056 0.000 2.075 333 F HA -0.177 4.350 4.527 0.000 0.000 0.297 333 F C 1.869 177.703 175.800 0.057 0.000 1.113 333 F CA 1.891 59.943 58.000 0.087 0.000 1.218 333 F CB -0.117 38.967 39.000 0.140 0.000 0.984 333 F HN 0.262 nan 8.300 nan 0.000 0.472 334 D N -0.805 119.692 120.400 0.161 0.000 2.144 334 D HA -0.150 4.490 4.640 0.000 0.000 0.199 334 D C 2.385 178.668 176.300 -0.028 0.000 0.984 334 D CA 1.575 55.615 54.000 0.067 0.000 0.834 334 D CB -0.471 40.392 40.800 0.105 0.000 0.955 334 D HN 0.270 nan 8.370 nan 0.000 0.465 335 S N 0.808 116.494 115.700 -0.023 0.000 2.368 335 S HA -0.082 4.388 4.470 0.000 0.000 0.224 335 S C 2.212 176.773 174.600 -0.065 0.000 1.029 335 S CA 0.961 59.134 58.200 -0.046 0.000 0.988 335 S CB -0.140 63.042 63.200 -0.030 0.000 0.838 335 S HN 0.362 nan 8.310 nan 0.000 0.462 336 A N 1.444 124.205 122.820 -0.098 0.000 1.908 336 A HA -0.098 4.222 4.320 0.000 0.000 0.218 336 A C 2.288 179.769 177.584 -0.172 0.000 1.181 336 A CA 1.972 53.932 52.037 -0.128 0.000 0.627 336 A CB -0.821 18.071 19.000 -0.180 0.000 0.818 336 A HN 0.474 nan 8.150 nan 0.000 0.445 337 S N -0.042 115.497 115.700 -0.268 0.000 2.406 337 S HA 0.065 4.535 4.470 0.000 0.000 0.228 337 S C 2.200 176.752 174.600 -0.080 0.000 1.020 337 S CA 0.927 59.001 58.200 -0.211 0.000 0.965 337 S CB -0.363 62.697 63.200 -0.235 0.000 0.798 337 S HN 0.788 nan 8.310 nan 0.000 0.488 338 A N 1.416 124.205 122.820 -0.052 0.000 1.969 338 A HA 0.079 4.399 4.320 0.000 0.000 0.218 338 A C 2.062 179.678 177.584 0.054 0.000 1.169 338 A CA 0.933 52.971 52.037 0.002 0.000 0.635 338 A CB -0.585 18.400 19.000 -0.025 0.000 0.810 338 A HN 0.442 nan 8.150 nan 0.000 0.445 339 L N -0.968 120.280 121.223 0.042 0.000 2.109 339 L HA -0.142 4.198 4.340 0.000 0.000 0.207 339 L C 2.582 179.524 176.870 0.120 0.000 1.086 339 L CA 1.657 56.585 54.840 0.147 0.000 0.760 339 L CB -0.304 41.850 42.059 0.158 0.000 0.910 339 L HN 0.586 nan 8.230 nan 0.000 0.437 340 E N 0.270 120.478 120.200 0.014 0.000 2.072 340 E HA -0.212 4.138 4.350 0.000 0.000 0.191 340 E C 2.344 178.924 176.600 -0.033 0.000 0.985 340 E CA 0.843 57.215 56.400 -0.046 0.000 0.801 340 E CB 0.130 29.790 29.700 -0.067 0.000 0.750 340 E HN 0.305 nan 8.360 nan 0.000 0.452 341 R N -0.086 120.420 120.500 0.009 0.000 2.096 341 R HA -0.117 4.223 4.340 0.000 0.000 0.235 341 R C 2.312 178.648 176.300 0.059 0.000 1.127 341 R CA 1.278 57.394 56.100 0.027 0.000 0.968 341 R CB -0.207 30.119 30.300 0.043 0.000 0.861 341 R HN 0.192 nan 8.270 nan 0.000 0.440 342 A N 0.718 123.619 122.820 0.134 0.000 1.897 342 A HA -0.003 4.317 4.320 0.000 0.000 0.215 342 A C 2.317 180.015 177.584 0.190 0.000 1.181 342 A CA 1.289 53.464 52.037 0.231 0.000 0.620 342 A CB -0.607 18.660 19.000 0.444 0.000 0.821 342 A HN 0.377 nan 8.150 nan 0.000 0.443 343 A N -0.100 122.669 122.820 -0.086 0.000 1.892 343 A HA -0.236 4.084 4.320 0.000 0.000 0.218 343 A C 2.275 179.711 177.584 -0.247 0.000 1.188 343 A CA 1.937 53.561 52.037 -0.689 0.000 0.631 343 A CB -0.576 17.836 19.000 -0.980 0.000 0.822 343 A HN 0.527 nan 8.150 nan 0.000 0.447 344 R N -1.459 118.962 120.500 -0.132 0.000 2.083 344 R HA -0.130 4.210 4.340 0.000 0.000 0.237 344 R C 2.386 178.677 176.300 -0.015 0.000 1.137 344 R CA 1.998 58.058 56.100 -0.066 0.000 0.951 344 R CB -0.660 29.612 30.300 -0.046 0.000 0.851 344 R HN 0.515 nan 8.270 nan 0.000 0.434 345 T N 0.012 114.581 114.554 0.025 0.000 2.720 345 T HA -0.172 4.178 4.350 0.000 0.000 0.268 345 T C 1.313 176.057 174.700 0.074 0.000 1.037 345 T CA 1.449 63.576 62.100 0.044 0.000 1.144 345 T CB -0.235 68.668 68.868 0.058 0.000 0.864 345 T HN 0.254 nan 8.240 nan 0.000 0.444 346 F N 1.580 121.509 119.950 -0.035 0.000 2.259 346 F HA 0.023 4.550 4.527 0.000 0.000 0.298 346 F C 2.359 178.123 175.800 -0.060 0.000 1.088 346 F CA 0.774 58.761 58.000 -0.022 0.000 1.358 346 F CB -0.033 39.023 39.000 0.093 0.000 1.040 346 F HN 0.140 nan 8.300 nan 0.000 0.505 347 N N 0.271 118.986 118.700 0.024 0.000 2.188 347 N HA -0.132 4.608 4.740 0.000 0.000 0.184 347 N C 1.915 177.373 175.510 -0.087 0.000 1.018 347 N CA 1.098 54.121 53.050 -0.045 0.000 0.858 347 N CB -0.224 38.247 38.487 -0.028 0.000 0.989 347 N HN 0.354 nan 8.380 nan 0.000 0.426 348 A N 1.575 124.350 122.820 -0.076 0.000 1.826 348 A HA -0.094 4.226 4.320 0.000 0.000 0.214 348 A C 1.927 179.437 177.584 -0.124 0.000 1.212 348 A CA 1.106 53.095 52.037 -0.080 0.000 0.605 348 A CB -0.755 18.212 19.000 -0.055 0.000 0.861 348 A HN 0.220 nan 8.150 nan 0.000 0.447 349 E N -0.863 119.249 120.200 -0.147 0.000 2.396 349 E HA -0.096 4.254 4.350 0.000 0.000 0.200 349 E C 0.331 176.772 176.600 -0.265 0.000 1.023 349 E CA 0.586 56.878 56.400 -0.180 0.000 0.857 349 E CB -0.068 29.540 29.700 -0.154 0.000 0.775 349 E HN 0.403 nan 8.360 nan 0.000 0.525 350 M N -0.400 118.988 119.600 -0.354 0.000 2.866 350 M HA 0.181 4.661 4.480 0.000 0.000 0.319 350 M C 1.133 177.289 176.300 -0.241 0.000 1.244 350 M CA -0.019 55.037 55.300 -0.407 0.000 0.974 350 M CB 0.406 32.577 32.600 -0.714 0.000 1.291 350 M HN 0.014 nan 8.290 nan 0.000 0.513 351 G N 1.149 109.850 108.800 -0.164 0.000 2.456 351 G HA2 0.155 4.116 3.960 0.000 0.000 0.213 351 G HA3 0.155 4.116 3.960 0.000 0.000 0.213 351 G C 0.797 175.660 174.900 -0.063 0.000 1.215 351 G CA 0.938 45.979 45.100 -0.098 0.000 0.805 351 G HN 0.491 nan 8.290 nan 0.000 0.537 352 V N 0.000 119.880 119.914 -0.057 0.000 2.409 352 V HA 0.000 4.120 4.120 0.000 0.000 0.244 352 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 352 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 352 V HN 0.000 nan 8.190 nan 0.000 0.556