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 3ngy_1_D DATA FIRST_RESID 8 DATA SEQUENCE TGLcDRFRGF YPVVIDVETA GFNAKTDALL EIAAITLKMD EQGWLMPDTT DATA SEQUENCE LHFHVEPFVG ANLQPEALAF NGIDPNDPDR GAVSGYEALH EIFKVVRKGI DATA SEQUENCE KASGcNRAIM VAHNANFDHS FMMAAAERAS LKRNPFHPFA TFDTAALAGL DATA SEQUENCE ALGQTVLSKA CQTAGMDFDS TQAHSALYDT ERTAVLFCEI VNRWKRLGGW DATA SEQUENCE PL 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.723 174.700 0.039 0.000 1.109 8 T CA 0.000 62.132 62.100 0.053 0.000 1.349 8 T CB 0.000 68.975 68.868 0.178 0.000 0.612 9 G N -0.020 108.809 108.800 0.049 0.000 2.507 9 G HA2 0.507 4.405 3.960 -0.104 0.000 0.271 9 G HA3 0.507 4.405 3.960 -0.104 0.000 0.271 9 G C 0.885 175.814 174.900 0.049 0.000 1.189 9 G CA -0.337 44.792 45.100 0.048 0.000 0.859 9 G HN 1.063 nan 8.290 nan 0.000 0.542 10 L N 1.052 122.320 121.223 0.076 0.000 2.042 10 L HA -0.120 4.157 4.340 -0.104 0.000 0.210 10 L C 2.403 179.357 176.870 0.140 0.000 1.076 10 L CA 1.926 56.832 54.840 0.110 0.000 0.749 10 L CB -0.510 41.652 42.059 0.173 0.000 0.893 10 L HN 0.488 nan 8.230 nan 0.000 0.432 11 c N -0.036 118.649 118.600 0.142 0.000 2.562 11 c HA 0.054 4.561 4.570 -0.104 0.000 0.266 11 c C 1.893 176.048 174.090 0.107 0.000 1.382 11 c CA 0.159 56.578 56.329 0.151 0.000 1.742 11 c CB -1.213 41.369 42.510 0.120 0.000 1.812 11 c HN 0.562 nan 8.230 nan 0.000 0.559 12 D N 0.450 120.900 120.400 0.082 0.000 2.366 12 D HA -0.010 4.568 4.640 -0.104 0.000 0.205 12 D C 2.298 178.652 176.300 0.091 0.000 1.022 12 D CA 0.405 54.465 54.000 0.100 0.000 0.868 12 D CB -0.183 40.684 40.800 0.112 0.000 0.953 12 D HN 0.287 nan 8.370 nan 0.000 0.514 13 R N 0.315 120.755 120.500 -0.100 0.000 2.090 13 R HA -0.003 4.274 4.340 -0.104 0.000 0.228 13 R C 0.554 176.395 176.300 -0.765 0.000 1.110 13 R CA 1.019 56.760 56.100 -0.597 0.000 0.973 13 R CB -0.368 29.368 30.300 -0.939 0.000 0.869 13 R HN 0.058 nan 8.270 nan 0.000 0.440 14 F N 1.322 121.311 119.950 0.065 0.000 2.831 14 F HA 0.284 4.750 4.527 -0.101 0.000 0.355 14 F C -0.138 175.788 175.800 0.211 0.000 1.341 14 F CA -0.722 57.392 58.000 0.189 0.000 1.201 14 F CB 0.324 39.540 39.000 0.360 0.000 1.058 14 F HN -0.026 nan 8.300 nan 0.000 0.514 15 R N -0.861 119.778 120.500 0.230 0.000 3.387 15 R HA -0.226 4.051 4.340 -0.104 0.000 0.254 15 R C 0.825 177.108 176.300 -0.028 0.000 1.006 15 R CA 0.822 56.991 56.100 0.115 0.000 0.677 15 R CB -2.633 27.739 30.300 0.121 0.000 1.063 15 R HN 0.882 nan 8.270 nan 0.000 0.453 16 G N -2.061 106.757 108.800 0.030 0.000 2.195 16 G HA2 -0.327 3.571 3.960 -0.104 0.000 0.246 16 G HA3 -0.327 3.571 3.960 -0.104 0.000 0.246 16 G C 0.039 174.913 174.900 -0.043 0.000 0.984 16 G CA 0.096 45.165 45.100 -0.051 0.000 0.633 16 G HN 0.354 nan 8.290 nan 0.000 0.525 17 F N 0.362 120.401 119.950 0.148 0.000 2.412 17 F HA 0.570 5.016 4.527 -0.136 0.000 0.348 17 F C 0.489 176.379 175.800 0.150 0.000 1.102 17 F CA -1.202 56.846 58.000 0.080 0.000 1.196 17 F CB 0.683 39.665 39.000 -0.030 0.000 1.144 17 F HN 0.121 nan 8.300 nan 0.000 0.541 18 Y N 6.445 126.840 120.300 0.158 0.000 2.595 18 Y HA 0.381 4.863 4.550 -0.113 0.000 0.336 18 Y C -2.386 173.486 175.900 -0.048 0.000 0.996 18 Y CA -3.405 54.729 58.100 0.057 0.000 1.260 18 Y CB 0.405 38.850 38.460 -0.024 0.000 1.108 18 Y HN 0.301 nan 8.280 nan 0.000 0.509 19 P HA 0.107 nan 4.420 nan 0.000 0.276 19 P C -1.115 175.969 177.300 -0.360 0.000 1.243 19 P CA 0.212 63.099 63.100 -0.355 0.000 0.768 19 P CB 1.644 33.158 31.700 -0.310 0.000 0.856 20 V N 4.978 124.773 119.914 -0.198 0.000 2.483 20 V HA 0.172 4.229 4.120 -0.104 0.000 0.297 20 V C 0.377 176.460 176.094 -0.018 0.000 1.027 20 V CA -0.915 61.360 62.300 -0.041 0.000 0.855 20 V CB 2.149 34.101 31.823 0.216 0.000 0.995 20 V HN 0.256 nan 8.190 nan 0.000 0.424 21 V N 6.195 126.074 119.914 -0.057 0.000 2.508 21 V HA 0.403 4.461 4.120 -0.104 0.000 0.281 21 V C 0.057 176.158 176.094 0.012 0.000 1.041 21 V CA 0.012 62.277 62.300 -0.058 0.000 1.016 21 V CB 0.891 32.680 31.823 -0.056 0.000 0.984 21 V HN 0.571 nan 8.190 nan 0.000 0.478 22 I N 3.783 124.354 120.570 0.003 0.000 2.647 22 I HA 0.550 4.658 4.170 -0.104 0.000 0.295 22 I C -0.851 175.286 176.117 0.032 0.000 1.078 22 I CA -0.411 60.900 61.300 0.018 0.000 1.048 22 I CB 2.227 40.208 38.000 -0.033 0.000 1.239 22 I HN 0.738 nan 8.210 nan 0.000 0.421 23 D N 3.837 124.266 120.400 0.050 0.000 2.857 23 D HA 0.633 5.211 4.640 -0.104 0.000 0.227 23 D C -1.278 175.068 176.300 0.077 0.000 1.192 23 D CA -0.346 53.696 54.000 0.070 0.000 0.857 23 D CB 2.467 43.305 40.800 0.062 0.000 1.645 23 D HN 0.371 nan 8.370 nan 0.000 0.482 24 V N 0.207 120.175 119.914 0.091 0.000 2.864 24 V HA 0.786 4.844 4.120 -0.104 0.000 0.314 24 V C -0.738 175.396 176.094 0.067 0.000 1.073 24 V CA -0.735 61.605 62.300 0.067 0.000 0.956 24 V CB 1.952 33.791 31.823 0.028 0.000 1.023 24 V HN 0.506 nan 8.190 nan 0.000 0.435 25 E N 2.000 122.227 120.200 0.046 0.000 2.207 25 E HA 0.729 5.016 4.350 -0.104 0.000 0.270 25 E C -0.215 176.368 176.600 -0.028 0.000 0.927 25 E CA -0.184 56.240 56.400 0.041 0.000 0.799 25 E CB 2.253 32.005 29.700 0.086 0.000 1.172 25 E HN 1.132 nan 8.360 nan 0.000 0.404 26 T N -2.713 111.808 114.554 -0.055 0.000 2.838 26 T HA 0.686 4.974 4.350 -0.104 0.000 0.292 26 T C -0.339 174.357 174.700 -0.007 0.000 1.113 26 T CA -0.687 61.332 62.100 -0.135 0.000 1.008 26 T CB 1.565 70.092 68.868 -0.570 0.000 1.259 26 T HN 0.254 nan 8.240 nan 0.000 0.520 27 A N 0.057 122.889 122.820 0.019 0.000 2.842 27 A HA 0.818 5.076 4.320 -0.104 0.000 0.298 27 A C 0.849 178.460 177.584 0.045 0.000 1.293 27 A CA 0.157 52.215 52.037 0.034 0.000 0.959 27 A CB -1.017 17.988 19.000 0.007 0.000 1.119 27 A HN 1.859 nan 8.150 nan 0.000 0.564 28 G N -1.370 107.486 108.800 0.095 0.000 2.337 28 G HA2 0.309 4.207 3.960 -0.104 0.000 0.298 28 G HA3 0.309 4.207 3.960 -0.104 0.000 0.298 28 G C -0.145 174.943 174.900 0.313 0.000 1.335 28 G CA -0.156 44.985 45.100 0.069 0.000 0.875 28 G HN 0.793 nan 8.290 nan 0.000 0.579 29 F N -0.860 119.337 119.950 0.413 0.000 2.695 29 F HA 0.496 4.959 4.527 -0.106 0.000 0.303 29 F C 0.457 176.506 175.800 0.416 0.000 1.091 29 F CA -0.601 57.731 58.000 0.553 0.000 1.300 29 F CB 0.554 39.793 39.000 0.397 0.000 1.071 29 F HN 0.278 nan 8.300 nan 0.000 0.578 30 N N 1.883 120.741 118.700 0.264 0.000 2.485 30 N HA 0.321 4.999 4.740 -0.104 0.000 0.243 30 N C 0.934 176.351 175.510 -0.156 0.000 0.987 30 N CA 0.344 53.463 53.050 0.116 0.000 0.940 30 N CB 1.676 40.175 38.487 0.020 0.000 1.122 30 N HN 0.241 nan 8.380 nan 0.000 0.509 31 A N 4.297 126.782 122.820 -0.558 0.000 2.019 31 A HA -0.122 4.135 4.320 -0.104 0.000 0.219 31 A C 1.812 179.069 177.584 -0.544 0.000 1.164 31 A CA 1.207 52.517 52.037 -1.212 0.000 0.644 31 A CB -0.050 18.299 19.000 -1.085 0.000 0.805 31 A HN 0.559 nan 8.150 nan 0.000 0.449 32 K N -0.431 119.809 120.400 -0.266 0.000 2.167 32 K HA -0.029 4.229 4.320 -0.104 0.000 0.203 32 K C 1.784 178.371 176.600 -0.022 0.000 1.052 32 K CA 1.759 57.958 56.287 -0.147 0.000 0.956 32 K CB -0.728 31.716 32.500 -0.093 0.000 0.735 32 K HN 0.698 nan 8.250 nan 0.000 0.451 33 T N -2.287 112.295 114.554 0.047 0.000 2.955 33 T HA 0.137 4.424 4.350 -0.104 0.000 0.251 33 T C 0.284 175.123 174.700 0.232 0.000 1.002 33 T CA -0.410 61.789 62.100 0.165 0.000 0.970 33 T CB 0.312 69.223 68.868 0.071 0.000 1.091 33 T HN -0.185 nan 8.240 nan 0.000 0.495 34 D N 2.176 122.700 120.400 0.207 0.000 2.225 34 D HA 0.641 5.219 4.640 -0.104 0.000 0.249 34 D C -0.057 176.470 176.300 0.378 0.000 1.052 34 D CA -0.377 53.753 54.000 0.217 0.000 0.909 34 D CB 1.572 42.506 40.800 0.223 0.000 1.186 34 D HN 0.471 nan 8.370 nan 0.000 0.431 35 A N 1.359 124.267 122.820 0.147 0.000 2.477 35 A HA 0.260 4.518 4.320 -0.104 0.000 0.246 35 A C -0.142 177.588 177.584 0.243 0.000 1.078 35 A CA -0.325 51.789 52.037 0.129 0.000 0.770 35 A CB 0.119 19.069 19.000 -0.083 0.000 1.011 35 A HN 0.484 nan 8.150 nan 0.000 0.494 36 L N 2.882 124.287 121.223 0.303 0.000 2.319 36 L HA 0.387 4.664 4.340 -0.104 0.000 0.280 36 L C 0.400 177.336 176.870 0.110 0.000 1.099 36 L CA 0.353 55.301 54.840 0.180 0.000 0.828 36 L CB 0.443 42.621 42.059 0.199 0.000 1.150 36 L HN 0.725 nan 8.230 nan 0.000 0.442 37 L N 3.100 124.363 121.223 0.066 0.000 2.609 37 L HA 0.446 4.723 4.340 -0.104 0.000 0.230 37 L C 0.383 177.311 176.870 0.097 0.000 1.064 37 L CA 0.014 54.901 54.840 0.078 0.000 0.873 37 L CB 0.306 42.407 42.059 0.070 0.000 1.139 37 L HN 0.690 nan 8.230 nan 0.000 0.490 38 E N 0.184 120.429 120.200 0.075 0.000 2.380 38 E HA 0.510 4.797 4.350 -0.104 0.000 0.281 38 E C -1.803 174.837 176.600 0.066 0.000 0.999 38 E CA -0.485 55.951 56.400 0.060 0.000 0.800 38 E CB 3.204 32.957 29.700 0.087 0.000 1.228 38 E HN -0.009 nan 8.360 nan 0.000 0.436 39 I N 2.197 122.818 120.570 0.084 0.000 2.722 39 I HA 0.727 4.835 4.170 -0.104 0.000 0.292 39 I C -1.861 174.379 176.117 0.204 0.000 1.267 39 I CA -0.411 60.960 61.300 0.119 0.000 1.036 39 I CB 1.659 39.709 38.000 0.082 0.000 1.281 39 I HN 0.663 nan 8.210 nan 0.000 0.423 40 A N 5.370 128.295 122.820 0.174 0.000 2.413 40 A HA 1.004 5.261 4.320 -0.104 0.000 0.307 40 A C -1.379 176.278 177.584 0.122 0.000 1.087 40 A CA -0.311 51.828 52.037 0.170 0.000 0.750 40 A CB 1.859 20.916 19.000 0.093 0.000 1.296 40 A HN 1.028 nan 8.150 nan 0.000 0.423 41 A N 1.032 123.929 122.820 0.128 0.000 2.455 41 A HA 0.759 5.017 4.320 -0.104 0.000 0.300 41 A C -1.191 176.454 177.584 0.102 0.000 1.040 41 A CA -0.274 51.839 52.037 0.127 0.000 0.697 41 A CB 0.901 20.014 19.000 0.189 0.000 1.265 41 A HN 0.770 nan 8.150 nan 0.000 0.407 42 I N 2.737 123.354 120.570 0.079 0.000 2.468 42 I HA 0.304 4.411 4.170 -0.104 0.000 0.284 42 I C 0.561 176.704 176.117 0.044 0.000 1.038 42 I CA -0.456 60.879 61.300 0.058 0.000 1.083 42 I CB 2.337 40.356 38.000 0.032 0.000 1.223 42 I HN 0.826 nan 8.210 nan 0.000 0.443 43 T N 4.689 119.279 114.554 0.061 0.000 2.849 43 T HA 0.729 5.016 4.350 -0.104 0.000 0.284 43 T C -0.238 174.454 174.700 -0.014 0.000 1.004 43 T CA -0.523 61.579 62.100 0.004 0.000 1.021 43 T CB 1.420 70.366 68.868 0.129 0.000 1.013 43 T HN 0.354 nan 8.240 nan 0.000 0.527 44 L N 0.718 121.879 121.223 -0.103 0.000 2.309 44 L HA 0.773 5.050 4.340 -0.104 0.000 0.261 44 L C -0.192 176.699 176.870 0.034 0.000 1.021 44 L CA -1.297 53.543 54.840 -0.000 0.000 0.823 44 L CB 2.239 44.328 42.059 0.050 0.000 1.366 44 L HN 0.963 nan 8.230 nan 0.000 0.423 45 K N 0.186 120.643 120.400 0.095 0.000 2.548 45 K HA 0.635 4.892 4.320 -0.104 0.000 0.282 45 K C -1.682 174.990 176.600 0.120 0.000 1.006 45 K CA -0.986 55.372 56.287 0.117 0.000 0.892 45 K CB 1.950 34.521 32.500 0.118 0.000 1.499 45 K HN 0.258 nan 8.250 nan 0.000 0.433 46 M N 2.926 122.591 119.600 0.108 0.000 2.264 46 M HA 0.171 4.588 4.480 -0.104 0.000 0.352 46 M C -0.540 175.814 176.300 0.091 0.000 1.173 46 M CA -0.450 54.906 55.300 0.095 0.000 1.075 46 M CB 0.997 33.632 32.600 0.058 0.000 1.621 46 M HN 0.856 nan 8.290 nan 0.000 0.457 47 D N 2.336 122.803 120.400 0.113 0.000 2.414 47 D HA 0.084 4.662 4.640 -0.104 0.000 0.259 47 D C 0.655 176.993 176.300 0.064 0.000 1.269 47 D CA -0.169 53.894 54.000 0.106 0.000 1.028 47 D CB 0.628 41.523 40.800 0.158 0.000 1.093 47 D HN 0.451 nan 8.370 nan 0.000 0.545 48 E N -0.842 119.395 120.200 0.062 0.000 2.204 48 E HA -0.159 4.129 4.350 -0.104 0.000 0.195 48 E C 1.594 178.188 176.600 -0.010 0.000 0.990 48 E CA 0.950 57.367 56.400 0.029 0.000 0.821 48 E CB -0.128 29.595 29.700 0.038 0.000 0.750 48 E HN 0.540 nan 8.360 nan 0.000 0.477 49 Q N -0.513 119.283 119.800 -0.006 0.000 2.403 49 Q HA 0.093 4.371 4.340 -0.104 0.000 0.203 49 Q C 0.838 176.575 176.000 -0.439 0.000 0.932 49 Q CA 0.607 56.324 55.803 -0.143 0.000 0.945 49 Q CB 0.838 29.592 28.738 0.025 0.000 1.045 49 Q HN 0.402 nan 8.270 nan 0.000 0.511 50 G N 0.805 109.442 108.800 -0.272 0.000 2.136 50 G HA2 -0.226 3.671 3.960 -0.104 0.000 0.242 50 G HA3 -0.226 3.671 3.960 -0.104 0.000 0.242 50 G C -0.549 174.160 174.900 -0.317 0.000 0.989 50 G CA -0.134 44.790 45.100 -0.292 0.000 0.682 50 G HN 0.303 nan 8.290 nan 0.000 0.522 51 W N -0.604 120.710 121.300 0.023 0.000 2.315 51 W HA 0.689 5.286 4.660 -0.105 0.000 0.316 51 W C 0.531 177.065 176.519 0.025 0.000 1.211 51 W CA -1.327 56.029 57.345 0.018 0.000 1.201 51 W CB 0.827 30.298 29.460 0.017 0.000 1.184 51 W HN 0.167 nan 8.180 nan 0.000 0.544 52 L N 5.811 127.197 121.223 0.273 0.000 2.371 52 L HA 0.530 4.807 4.340 -0.104 0.000 0.272 52 L C 0.043 177.017 176.870 0.172 0.000 1.124 52 L CA -0.274 54.676 54.840 0.184 0.000 0.816 52 L CB 0.299 42.449 42.059 0.152 0.000 1.129 52 L HN 0.553 nan 8.230 nan 0.000 0.448 53 M N 3.385 123.074 119.600 0.149 0.000 2.603 53 M HA 0.644 5.062 4.480 -0.104 0.000 0.275 53 M C -2.785 173.578 176.300 0.105 0.000 1.226 53 M CA -1.861 53.510 55.300 0.118 0.000 0.870 53 M CB 1.647 34.311 32.600 0.107 0.000 1.716 53 M HN 0.173 nan 8.290 nan 0.000 0.482 54 P HA 0.167 nan 4.420 nan 0.000 0.267 54 P C -1.088 176.253 177.300 0.069 0.000 1.200 54 P CA 0.336 63.477 63.100 0.069 0.000 0.772 54 P CB 0.667 32.397 31.700 0.050 0.000 0.855 55 D N 0.273 120.714 120.400 0.068 0.000 3.013 55 D HA 0.079 4.656 4.640 -0.104 0.000 0.235 55 D C -0.309 176.035 176.300 0.073 0.000 1.540 55 D CA 0.887 54.933 54.000 0.078 0.000 1.303 55 D CB 0.063 40.922 40.800 0.099 0.000 0.980 55 D HN 0.189 nan 8.370 nan 0.000 0.250 56 T N 0.416 115.021 114.554 0.085 0.000 2.829 56 T HA 0.601 4.889 4.350 -0.104 0.000 0.282 56 T C -0.545 174.199 174.700 0.074 0.000 0.990 56 T CA -0.351 61.798 62.100 0.081 0.000 1.028 56 T CB 1.617 70.545 68.868 0.101 0.000 0.951 56 T HN -0.018 nan 8.240 nan 0.000 0.460 57 T N 3.989 118.577 114.554 0.056 0.000 2.797 57 T HA 0.668 4.956 4.350 -0.104 0.000 0.279 57 T C -0.538 174.186 174.700 0.040 0.000 0.991 57 T CA -0.551 61.576 62.100 0.044 0.000 0.979 57 T CB 0.557 69.437 68.868 0.019 0.000 0.943 57 T HN 0.298 nan 8.240 nan 0.000 0.444 58 L N 2.677 123.934 121.223 0.056 0.000 2.388 58 L HA 0.598 4.875 4.340 -0.104 0.000 0.264 58 L C -0.386 176.496 176.870 0.020 0.000 0.998 58 L CA -0.885 53.966 54.840 0.018 0.000 0.817 58 L CB 2.200 44.350 42.059 0.153 0.000 1.338 58 L HN 0.681 nan 8.230 nan 0.000 0.414 59 H N 2.360 121.210 119.070 -0.367 0.000 3.042 59 H HA 0.496 4.989 4.556 -0.105 0.000 0.345 59 H C -2.050 172.924 175.328 -0.590 0.000 1.052 59 H CA -0.450 55.410 56.048 -0.312 0.000 1.311 59 H CB 1.558 31.193 29.762 -0.211 0.000 1.810 59 H HN 0.447 nan 8.280 nan 0.000 0.505 60 F N 3.225 122.907 119.950 -0.446 0.000 2.565 60 F HA 0.300 4.766 4.527 -0.102 0.000 0.313 60 F C 0.047 175.531 175.800 -0.528 0.000 1.091 60 F CA -0.801 56.958 58.000 -0.401 0.000 0.915 60 F CB 1.660 40.573 39.000 -0.145 0.000 1.208 60 F HN 0.483 nan 8.300 nan 0.000 0.453 61 H N 2.316 121.336 119.070 -0.083 0.000 2.527 61 H HA 0.518 5.012 4.556 -0.102 0.000 0.321 61 H C -0.728 174.630 175.328 0.051 0.000 1.087 61 H CA -0.343 55.694 56.048 -0.019 0.000 1.337 61 H CB 1.926 31.670 29.762 -0.030 0.000 1.440 61 H HN 0.269 nan 8.280 nan 0.000 0.490 62 V N 4.225 124.227 119.914 0.147 0.000 2.459 62 V HA 0.086 4.143 4.120 -0.104 0.000 0.295 62 V C 0.326 176.475 176.094 0.092 0.000 1.029 62 V CA -0.972 61.388 62.300 0.101 0.000 0.874 62 V CB 1.736 33.603 31.823 0.075 0.000 0.985 62 V HN 0.776 nan 8.190 nan 0.000 0.438 63 E N 5.344 125.589 120.200 0.075 0.000 2.338 63 E HA 0.328 4.616 4.350 -0.104 0.000 0.272 63 E C -2.648 173.985 176.600 0.055 0.000 1.029 63 E CA -1.859 54.573 56.400 0.053 0.000 0.872 63 E CB 0.449 30.174 29.700 0.042 0.000 1.015 63 E HN 0.375 nan 8.360 nan 0.000 0.417 64 P HA -0.060 nan 4.420 nan 0.000 0.262 64 P C -0.583 176.685 177.300 -0.052 0.000 1.182 64 P CA 0.070 63.135 63.100 -0.059 0.000 0.761 64 P CB -0.026 31.597 31.700 -0.128 0.000 0.795 65 F N 2.303 122.265 119.950 0.019 0.000 2.539 65 F HA 0.207 4.676 4.527 -0.097 0.000 0.340 65 F C 0.044 175.847 175.800 0.007 0.000 1.185 65 F CA -1.225 56.782 58.000 0.011 0.000 1.333 65 F CB -0.456 38.551 39.000 0.011 0.000 1.152 65 F HN 0.015 nan 8.300 nan 0.000 0.602 66 V N 3.228 123.264 119.914 0.204 0.000 2.509 66 V HA 0.291 4.349 4.120 -0.104 0.000 0.297 66 V C 1.177 177.325 176.094 0.090 0.000 1.014 66 V CA 0.904 63.257 62.300 0.089 0.000 1.127 66 V CB -0.235 31.646 31.823 0.097 0.000 0.925 66 V HN 1.426 nan 8.190 nan 0.000 0.480 67 G N 3.400 112.170 108.800 -0.050 0.000 2.159 67 G HA2 -0.101 3.797 3.960 -0.104 0.000 0.256 67 G HA3 -0.101 3.797 3.960 -0.104 0.000 0.256 67 G C 0.392 175.193 174.900 -0.166 0.000 0.977 67 G CA 0.159 45.234 45.100 -0.041 0.000 0.652 67 G HN 1.581 nan 8.290 nan 0.000 0.531 68 A N -0.271 122.195 122.820 -0.589 0.000 2.445 68 A HA 0.575 4.833 4.320 -0.104 0.000 0.242 68 A C 0.547 177.908 177.584 -0.372 0.000 1.075 68 A CA 0.360 51.834 52.037 -0.938 0.000 0.777 68 A CB 0.187 18.160 19.000 -1.712 0.000 1.013 68 A HN 0.586 nan 8.150 nan 0.000 0.493 69 N N -0.250 118.322 118.700 -0.213 0.000 2.513 69 N HA 0.438 5.116 4.740 -0.104 0.000 0.274 69 N C -1.385 174.056 175.510 -0.115 0.000 1.189 69 N CA -0.377 52.602 53.050 -0.119 0.000 0.975 69 N CB 0.656 39.105 38.487 -0.063 0.000 1.157 69 N HN 0.378 nan 8.380 nan 0.000 0.465 70 L N 2.651 123.822 121.223 -0.088 0.000 2.454 70 L HA 0.208 4.486 4.340 -0.104 0.000 0.258 70 L C -0.829 176.009 176.870 -0.053 0.000 1.025 70 L CA -0.494 54.305 54.840 -0.067 0.000 0.901 70 L CB 1.133 43.151 42.059 -0.069 0.000 1.210 70 L HN 0.390 nan 8.230 nan 0.000 0.457 71 Q N 4.151 123.921 119.800 -0.051 0.000 2.286 71 Q HA 0.201 4.479 4.340 -0.104 0.000 0.267 71 Q C -1.489 174.491 176.000 -0.033 0.000 1.028 71 Q CA -1.754 54.019 55.803 -0.050 0.000 0.901 71 Q CB 0.778 29.471 28.738 -0.074 0.000 1.183 71 Q HN 0.241 nan 8.270 nan 0.000 0.392 72 P HA -0.199 nan 4.420 nan 0.000 0.216 72 P C 0.683 177.935 177.300 -0.080 0.000 1.150 72 P CA 1.172 64.241 63.100 -0.052 0.000 0.837 72 P CB 0.367 32.038 31.700 -0.049 0.000 0.786 73 E N 0.267 120.423 120.200 -0.073 0.000 2.110 73 E HA -0.173 4.115 4.350 -0.104 0.000 0.193 73 E C 2.001 178.516 176.600 -0.141 0.000 0.988 73 E CA 1.701 58.012 56.400 -0.148 0.000 0.804 73 E CB -1.483 28.199 29.700 -0.030 0.000 0.745 73 E HN 0.183 nan 8.360 nan 0.000 0.458 74 A N 1.470 124.310 122.820 0.034 0.000 1.902 74 A HA -0.107 4.151 4.320 -0.104 0.000 0.217 74 A C 2.298 179.933 177.584 0.084 0.000 1.181 74 A CA 1.244 53.364 52.037 0.138 0.000 0.623 74 A CB -0.497 18.578 19.000 0.126 0.000 0.818 74 A HN 0.170 nan 8.150 nan 0.000 0.443 75 L N -0.397 120.832 121.223 0.010 0.000 2.131 75 L HA -0.084 4.194 4.340 -0.104 0.000 0.210 75 L C 2.919 179.770 176.870 -0.032 0.000 1.092 75 L CA 1.619 56.459 54.840 0.001 0.000 0.759 75 L CB -1.160 40.887 42.059 -0.020 0.000 0.903 75 L HN 0.411 nan 8.230 nan 0.000 0.435 76 A N -1.205 121.536 122.820 -0.133 0.000 1.933 76 A HA -0.197 4.061 4.320 -0.104 0.000 0.218 76 A C 2.244 179.743 177.584 -0.141 0.000 1.175 76 A CA 1.586 53.493 52.037 -0.217 0.000 0.628 76 A CB -0.828 17.927 19.000 -0.409 0.000 0.814 76 A HN 0.381 nan 8.150 nan 0.000 0.444 77 F N 0.615 120.605 119.950 0.067 0.000 2.234 77 F HA -0.085 4.380 4.527 -0.104 0.000 0.296 77 F C 2.395 178.318 175.800 0.204 0.000 1.089 77 F CA 1.059 59.129 58.000 0.116 0.000 1.343 77 F CB -0.094 38.960 39.000 0.090 0.000 1.040 77 F HN 0.462 nan 8.300 nan 0.000 0.498 78 N N -0.354 118.537 118.700 0.318 0.000 2.373 78 N HA 0.099 4.777 4.740 -0.104 0.000 0.181 78 N C 1.577 177.166 175.510 0.132 0.000 1.082 78 N CA 0.806 54.028 53.050 0.287 0.000 0.885 78 N CB 0.367 38.977 38.487 0.205 0.000 0.977 78 N HN 0.252 nan 8.380 nan 0.000 0.462 79 G N 1.453 110.286 108.800 0.054 0.000 2.166 79 G HA2 -0.281 3.616 3.960 -0.104 0.000 0.260 79 G HA3 -0.281 3.616 3.960 -0.104 0.000 0.260 79 G C -0.007 174.896 174.900 0.004 0.000 0.986 79 G CA 0.204 45.295 45.100 -0.015 0.000 0.683 79 G HN 0.405 nan 8.290 nan 0.000 0.527 80 I N 0.776 121.368 120.570 0.037 0.000 2.474 80 I HA 0.244 4.352 4.170 -0.104 0.000 0.287 80 I C 0.070 176.196 176.117 0.014 0.000 1.048 80 I CA -0.420 60.904 61.300 0.040 0.000 1.383 80 I CB 1.080 39.124 38.000 0.074 0.000 1.412 80 I HN 0.021 nan 8.210 nan 0.000 0.531 81 D N 8.776 129.176 120.400 0.001 0.000 2.467 81 D HA 0.247 4.825 4.640 -0.104 0.000 0.220 81 D C -1.735 174.560 176.300 -0.009 0.000 1.103 81 D CA -2.345 51.648 54.000 -0.012 0.000 0.886 81 D CB 1.385 42.171 40.800 -0.022 0.000 1.025 81 D HN 0.148 nan 8.370 nan 0.000 0.514 82 P HA -0.102 nan 4.420 nan 0.000 0.217 82 P C -0.231 177.062 177.300 -0.012 0.000 1.148 82 P CA 1.014 64.112 63.100 -0.005 0.000 0.828 82 P CB 0.109 31.798 31.700 -0.018 0.000 0.783 83 N N -1.691 116.998 118.700 -0.019 0.000 2.535 83 N HA 0.107 4.784 4.740 -0.104 0.000 0.294 83 N C -0.882 174.615 175.510 -0.022 0.000 1.408 83 N CA -0.383 52.655 53.050 -0.020 0.000 0.927 83 N CB -0.480 37.993 38.487 -0.023 0.000 1.276 83 N HN -0.126 nan 8.380 nan 0.000 0.505 84 D N 0.832 121.217 120.400 -0.026 0.000 2.396 84 D HA 0.285 4.863 4.640 -0.104 0.000 0.225 84 D C -1.560 174.720 176.300 -0.034 0.000 1.121 84 D CA -2.336 51.646 54.000 -0.031 0.000 0.853 84 D CB 1.517 42.294 40.800 -0.038 0.000 1.043 84 D HN -0.009 nan 8.370 nan 0.000 0.500 85 P HA -0.131 nan 4.420 nan 0.000 0.217 85 P C 0.513 177.795 177.300 -0.031 0.000 1.148 85 P CA 0.882 63.968 63.100 -0.023 0.000 0.834 85 P CB 0.302 31.991 31.700 -0.018 0.000 0.783 86 D N -1.682 118.695 120.400 -0.039 0.000 2.392 86 D HA -0.044 4.534 4.640 -0.104 0.000 0.228 86 D C 1.879 178.130 176.300 -0.081 0.000 1.003 86 D CA 0.382 54.353 54.000 -0.048 0.000 0.917 86 D CB -0.331 40.442 40.800 -0.044 0.000 0.890 86 D HN 0.134 nan 8.370 nan 0.000 0.532 87 R N -0.354 120.087 120.500 -0.098 0.000 2.096 87 R HA -0.014 4.263 4.340 -0.104 0.000 0.235 87 R C 1.449 177.639 176.300 -0.182 0.000 1.127 87 R CA 1.009 56.998 56.100 -0.185 0.000 0.968 87 R CB -0.117 30.102 30.300 -0.136 0.000 0.861 87 R HN 0.169 nan 8.270 nan 0.000 0.440 88 G N 0.257 109.018 108.800 -0.065 0.000 2.182 88 G HA2 -0.286 3.611 3.960 -0.104 0.000 0.248 88 G HA3 -0.286 3.611 3.960 -0.104 0.000 0.248 88 G C 0.026 174.959 174.900 0.056 0.000 1.042 88 G CA 0.117 45.215 45.100 -0.004 0.000 0.775 88 G HN 0.567 nan 8.290 nan 0.000 0.501 89 A N -0.847 122.003 122.820 0.050 0.000 2.425 89 A HA 0.785 5.043 4.320 -0.104 0.000 0.249 89 A C 0.908 178.546 177.584 0.090 0.000 1.084 89 A CA 0.481 52.578 52.037 0.100 0.000 0.781 89 A CB 0.854 19.898 19.000 0.073 0.000 1.019 89 A HN 1.982 nan 8.150 nan 0.000 0.490 90 V N 0.308 120.287 119.914 0.108 0.000 3.158 90 V HA 0.859 4.916 4.120 -0.104 0.000 0.315 90 V C 0.330 176.452 176.094 0.047 0.000 1.148 90 V CA -0.236 62.110 62.300 0.077 0.000 1.042 90 V CB 1.222 33.106 31.823 0.101 0.000 1.101 90 V HN 1.399 nan 8.190 nan 0.000 0.448 91 S N 0.730 116.447 115.700 0.029 0.000 2.579 91 S HA 0.378 4.786 4.470 -0.104 0.000 0.275 91 S C 1.392 175.995 174.600 0.005 0.000 1.345 91 S CA 0.167 58.387 58.200 0.034 0.000 1.031 91 S CB 0.750 63.973 63.200 0.040 0.000 0.892 91 S HN 1.852 nan 8.310 nan 0.000 0.529 92 G N 0.759 109.574 108.800 0.024 0.000 2.469 92 G HA2 -0.256 3.642 3.960 -0.104 0.000 0.219 92 G HA3 -0.256 3.642 3.960 -0.104 0.000 0.219 92 G C 1.079 175.925 174.900 -0.091 0.000 1.150 92 G CA 1.092 46.172 45.100 -0.033 0.000 0.763 92 G HN 0.900 nan 8.290 nan 0.000 0.561 93 Y N 1.080 121.301 120.300 -0.131 0.000 2.097 93 Y HA -0.193 4.302 4.550 -0.092 0.000 0.282 93 Y C 2.804 178.601 175.900 -0.173 0.000 1.152 93 Y CA 2.417 60.431 58.100 -0.142 0.000 1.136 93 Y CB -0.135 38.262 38.460 -0.105 0.000 0.975 93 Y HN 0.376 nan 8.280 nan 0.000 0.498 94 E N 0.039 120.299 120.200 0.101 0.000 2.051 94 E HA -0.257 4.031 4.350 -0.104 0.000 0.192 94 E C 2.269 178.641 176.600 -0.379 0.000 0.991 94 E CA 1.191 57.574 56.400 -0.028 0.000 0.799 94 E CB -0.372 29.315 29.700 -0.022 0.000 0.748 94 E HN 0.565 nan 8.360 nan 0.000 0.449 95 A N 1.267 123.720 122.820 -0.612 0.000 1.865 95 A HA -0.171 4.087 4.320 -0.104 0.000 0.217 95 A C 2.268 179.394 177.584 -0.762 0.000 1.191 95 A CA 1.423 52.739 52.037 -1.201 0.000 0.623 95 A CB -0.761 17.787 19.000 -0.754 0.000 0.826 95 A HN 0.342 nan 8.150 nan 0.000 0.444 96 L N -1.441 119.444 121.223 -0.563 0.000 2.093 96 L HA -0.170 4.108 4.340 -0.104 0.000 0.208 96 L C 2.722 179.134 176.870 -0.763 0.000 1.085 96 L CA 1.528 55.940 54.840 -0.713 0.000 0.755 96 L CB -0.834 40.731 42.059 -0.824 0.000 0.904 96 L HN 0.644 nan 8.230 nan 0.000 0.435 97 H N 0.491 119.170 119.070 -0.652 0.000 2.321 97 H HA -0.220 4.274 4.556 -0.103 0.000 0.300 97 H C 2.082 177.302 175.328 -0.180 0.000 1.087 97 H CA 2.057 57.842 56.048 -0.438 0.000 1.319 97 H CB 0.396 29.904 29.762 -0.423 0.000 1.379 97 H HN 0.243 nan 8.280 nan 0.000 0.501 98 E N 0.737 120.855 120.200 -0.137 0.000 2.077 98 E HA -0.088 4.200 4.350 -0.104 0.000 0.193 98 E C 2.616 179.237 176.600 0.036 0.000 0.989 98 E CA 1.127 57.522 56.400 -0.009 0.000 0.800 98 E CB -0.319 29.465 29.700 0.139 0.000 0.746 98 E HN 0.556 nan 8.360 nan 0.000 0.452 99 I N -0.275 120.309 120.570 0.023 0.000 2.127 99 I HA -0.283 3.825 4.170 -0.104 0.000 0.241 99 I C 2.134 178.418 176.117 0.278 0.000 1.075 99 I CA 1.249 62.650 61.300 0.169 0.000 1.334 99 I CB -0.410 37.684 38.000 0.158 0.000 1.040 99 I HN 0.140 nan 8.210 nan 0.000 0.405 100 F N 0.937 120.875 119.950 -0.019 0.000 2.161 100 F HA -0.273 4.259 4.527 0.008 0.000 0.300 100 F C 2.749 178.479 175.800 -0.117 0.000 1.089 100 F CA 0.873 58.846 58.000 -0.045 0.000 1.282 100 F CB -0.261 38.682 39.000 -0.097 0.000 1.010 100 F HN 0.077 nan 8.300 nan 0.000 0.485 101 K N 0.883 121.281 120.400 -0.003 0.000 2.026 101 K HA -0.161 4.097 4.320 -0.104 0.000 0.208 101 K C 1.922 178.517 176.600 -0.008 0.000 1.048 101 K CA 1.501 57.740 56.287 -0.079 0.000 0.929 101 K CB -0.332 32.068 32.500 -0.166 0.000 0.713 101 K HN 0.080 nan 8.250 nan 0.000 0.439 102 V N 1.063 121.005 119.914 0.047 0.000 2.407 102 V HA -0.210 3.848 4.120 -0.104 0.000 0.248 102 V C 2.410 178.542 176.094 0.064 0.000 1.055 102 V CA 1.390 63.733 62.300 0.072 0.000 1.049 102 V CB -0.089 31.806 31.823 0.121 0.000 0.662 102 V HN 0.154 nan 8.190 nan 0.000 0.455 103 V N -0.285 119.680 119.914 0.085 0.000 2.343 103 V HA -0.243 3.815 4.120 -0.104 0.000 0.247 103 V C 2.578 178.555 176.094 -0.195 0.000 1.051 103 V CA 1.989 64.308 62.300 0.031 0.000 1.036 103 V CB -0.755 31.078 31.823 0.017 0.000 0.654 103 V HN 0.455 nan 8.190 nan 0.000 0.451 104 R N -0.025 120.382 120.500 -0.156 0.000 2.081 104 R HA -0.191 4.086 4.340 -0.104 0.000 0.235 104 R C 2.465 178.650 176.300 -0.191 0.000 1.131 104 R CA 1.764 57.748 56.100 -0.193 0.000 0.960 104 R CB -0.348 29.873 30.300 -0.132 0.000 0.856 104 R HN 0.463 nan 8.270 nan 0.000 0.436 105 K N 0.068 120.393 120.400 -0.126 0.000 2.032 105 K HA -0.142 4.116 4.320 -0.104 0.000 0.209 105 K C 2.074 178.582 176.600 -0.154 0.000 1.048 105 K CA 1.770 57.997 56.287 -0.099 0.000 0.927 105 K CB -0.355 32.122 32.500 -0.038 0.000 0.712 105 K HN 0.252 nan 8.250 nan 0.000 0.441 106 G N 1.347 110.020 108.800 -0.211 0.000 2.440 106 G HA2 -0.234 3.663 3.960 -0.104 0.000 0.218 106 G HA3 -0.234 3.663 3.960 -0.104 0.000 0.218 106 G C 1.519 176.020 174.900 -0.664 0.000 1.154 106 G CA 1.034 45.941 45.100 -0.321 0.000 0.767 106 G HN 0.285 nan 8.290 nan 0.000 0.552 107 I N 0.426 120.487 120.570 -0.847 0.000 2.179 107 I HA -0.180 3.928 4.170 -0.104 0.000 0.242 107 I C 2.846 178.784 176.117 -0.298 0.000 1.088 107 I CA 1.356 62.268 61.300 -0.648 0.000 1.357 107 I CB -0.216 37.494 38.000 -0.483 0.000 1.051 107 I HN 0.148 nan 8.210 nan 0.000 0.409 108 K N 0.980 121.246 120.400 -0.222 0.000 2.032 108 K HA -0.175 4.083 4.320 -0.104 0.000 0.209 108 K C 2.233 178.778 176.600 -0.092 0.000 1.048 108 K CA 1.692 57.902 56.287 -0.128 0.000 0.927 108 K CB -0.339 32.102 32.500 -0.099 0.000 0.712 108 K HN 0.322 nan 8.250 nan 0.000 0.441 109 A N 0.904 123.669 122.820 -0.093 0.000 1.969 109 A HA -0.097 4.161 4.320 -0.104 0.000 0.218 109 A C 2.147 179.722 177.584 -0.015 0.000 1.169 109 A CA 1.615 53.627 52.037 -0.041 0.000 0.635 109 A CB -0.256 18.730 19.000 -0.022 0.000 0.810 109 A HN 0.157 nan 8.150 nan 0.000 0.445 110 S N -2.043 113.642 115.700 -0.024 0.000 2.458 110 S HA 0.334 4.741 4.470 -0.104 0.000 0.223 110 S C 1.392 176.008 174.600 0.026 0.000 1.019 110 S CA 0.897 59.122 58.200 0.042 0.000 0.937 110 S CB 0.114 63.395 63.200 0.134 0.000 0.788 110 S HN 1.649 nan 8.310 nan 0.000 0.511 111 G N 0.598 109.387 108.800 -0.017 0.000 2.140 111 G HA2 -0.225 3.673 3.960 -0.104 0.000 0.211 111 G HA3 -0.225 3.673 3.960 -0.104 0.000 0.211 111 G C 0.166 175.058 174.900 -0.013 0.000 1.013 111 G CA -0.103 44.987 45.100 -0.016 0.000 0.705 111 G HN 0.497 nan 8.290 nan 0.000 0.508 112 c N -0.679 117.907 118.600 -0.024 0.000 2.470 112 c HA 0.493 5.001 4.570 -0.104 0.000 0.350 112 c C 1.999 176.052 174.090 -0.062 0.000 1.341 112 c CA 0.315 56.639 56.329 -0.008 0.000 2.440 112 c CB 0.773 43.322 42.510 0.065 0.000 2.295 112 c HN 0.660 nan 8.230 nan 0.000 0.645 113 N N -0.564 118.091 118.700 -0.076 0.000 2.499 113 N HA 0.158 4.836 4.740 -0.104 0.000 0.182 113 N C 0.201 175.653 175.510 -0.096 0.000 1.034 113 N CA 0.278 53.265 53.050 -0.105 0.000 0.882 113 N CB 0.247 38.642 38.487 -0.153 0.000 1.125 113 N HN 0.464 nan 8.380 nan 0.000 0.436 114 R N -0.024 120.444 120.500 -0.053 0.000 2.710 114 R HA 0.640 4.918 4.340 -0.104 0.000 0.270 114 R C -1.878 174.490 176.300 0.113 0.000 1.021 114 R CA -0.548 55.563 56.100 0.019 0.000 0.889 114 R CB 1.349 31.730 30.300 0.136 0.000 1.243 114 R HN 0.090 nan 8.270 nan 0.000 0.464 115 A N 2.874 125.642 122.820 -0.086 0.000 2.293 115 A HA 0.696 4.953 4.320 -0.104 0.000 0.302 115 A C -0.783 176.690 177.584 -0.185 0.000 1.119 115 A CA -0.503 51.392 52.037 -0.237 0.000 0.823 115 A CB 0.496 18.956 19.000 -0.901 0.000 1.097 115 A HN 0.685 nan 8.150 nan 0.000 0.491 116 I N 1.890 122.309 120.570 -0.250 0.000 2.533 116 I HA 0.401 4.509 4.170 -0.104 0.000 0.290 116 I C -0.294 175.711 176.117 -0.187 0.000 1.056 116 I CA -0.870 60.193 61.300 -0.395 0.000 1.057 116 I CB 1.584 38.891 38.000 -1.155 0.000 1.240 116 I HN 0.861 nan 8.210 nan 0.000 0.423 117 M N 7.882 127.499 119.600 0.027 0.000 2.219 117 M HA 0.339 4.757 4.480 -0.104 0.000 0.353 117 M C -1.549 174.640 176.300 -0.186 0.000 1.304 117 M CA -0.083 55.228 55.300 0.018 0.000 1.115 117 M CB 0.764 33.364 32.600 -0.000 0.000 1.664 117 M HN 0.401 nan 8.290 nan 0.000 0.459 118 V N 5.448 125.244 119.914 -0.197 0.000 2.398 118 V HA 0.906 4.963 4.120 -0.104 0.000 0.286 118 V C -0.113 175.905 176.094 -0.126 0.000 1.026 118 V CA -0.377 61.770 62.300 -0.256 0.000 0.868 118 V CB 0.791 32.270 31.823 -0.573 0.000 0.982 118 V HN 1.007 nan 8.190 nan 0.000 0.443 119 A N 3.250 126.035 122.820 -0.057 0.000 2.601 119 A HA 0.674 4.931 4.320 -0.104 0.000 0.291 119 A C -1.508 176.114 177.584 0.063 0.000 1.075 119 A CA -0.704 51.348 52.037 0.024 0.000 0.671 119 A CB 1.117 20.146 19.000 0.048 0.000 1.277 119 A HN 0.874 nan 8.150 nan 0.000 0.417 120 H N 0.871 119.948 119.070 0.011 0.000 2.668 120 H HA 0.451 4.945 4.556 -0.104 0.000 0.303 120 H C 0.256 175.592 175.328 0.013 0.000 1.074 120 H CA 1.277 57.328 56.048 0.004 0.000 1.406 120 H CB -0.002 29.755 29.762 -0.008 0.000 1.442 120 H HN 0.738 nan 8.280 nan 0.000 0.482 121 N N 2.700 121.307 118.700 -0.155 0.000 2.696 121 N HA -0.256 4.421 4.740 -0.104 0.000 0.256 121 N C 0.724 176.270 175.510 0.060 0.000 1.031 121 N CA 0.322 53.345 53.050 -0.046 0.000 0.730 121 N CB -0.614 37.866 38.487 -0.012 0.000 0.894 121 N HN 0.739 nan 8.380 nan 0.000 0.544 122 A N 1.185 124.024 122.820 0.032 0.000 1.978 122 A HA -0.279 3.979 4.320 -0.104 0.000 0.220 122 A C 2.163 179.821 177.584 0.123 0.000 1.170 122 A CA 1.717 53.794 52.037 0.067 0.000 0.636 122 A CB -0.396 18.606 19.000 0.003 0.000 0.810 122 A HN 0.800 nan 8.150 nan 0.000 0.448 123 N N -0.903 117.862 118.700 0.109 0.000 2.205 123 N HA -0.226 4.452 4.740 -0.104 0.000 0.186 123 N C 1.747 177.392 175.510 0.225 0.000 1.015 123 N CA 1.790 54.919 53.050 0.133 0.000 0.862 123 N CB -0.619 37.924 38.487 0.093 0.000 0.986 123 N HN 0.490 nan 8.380 nan 0.000 0.429 124 F N 2.214 122.243 119.950 0.132 0.000 2.051 124 F HA -0.132 4.335 4.527 -0.099 0.000 0.296 124 F C 1.494 177.454 175.800 0.268 0.000 1.122 124 F CA 1.974 60.097 58.000 0.205 0.000 1.201 124 F CB -0.371 38.729 39.000 0.167 0.000 0.978 124 F HN -0.043 nan 8.300 nan 0.000 0.472 125 D N -1.363 119.257 120.400 0.367 0.000 2.144 125 D HA -0.232 4.346 4.640 -0.104 0.000 0.199 125 D C 2.257 178.620 176.300 0.105 0.000 0.984 125 D CA 1.534 55.664 54.000 0.218 0.000 0.834 125 D CB -0.543 40.374 40.800 0.194 0.000 0.955 125 D HN 0.416 nan 8.370 nan 0.000 0.465 126 H N 0.821 119.899 119.070 0.013 0.000 2.290 126 H HA -0.157 4.327 4.556 -0.119 0.000 0.298 126 H C 2.057 177.352 175.328 -0.055 0.000 1.087 126 H CA 2.086 58.105 56.048 -0.049 0.000 1.291 126 H CB -0.004 29.740 29.762 -0.031 0.000 1.369 126 H HN 0.215 nan 8.280 nan 0.000 0.492 127 S N -0.041 115.671 115.700 0.019 0.000 2.370 127 S HA -0.182 4.226 4.470 -0.104 0.000 0.226 127 S C 2.210 176.653 174.600 -0.262 0.000 1.033 127 S CA 1.460 59.583 58.200 -0.128 0.000 1.011 127 S CB -1.169 61.945 63.200 -0.144 0.000 0.852 127 S HN 0.341 nan 8.310 nan 0.000 0.457 128 F N 1.098 120.890 119.950 -0.264 0.000 2.186 128 F HA 0.170 4.634 4.527 -0.106 0.000 0.299 128 F C 2.720 178.408 175.800 -0.187 0.000 1.090 128 F CA 1.349 59.212 58.000 -0.229 0.000 1.307 128 F CB -0.311 38.533 39.000 -0.260 0.000 1.019 128 F HN 0.196 nan 8.300 nan 0.000 0.489 129 M N -0.653 118.918 119.600 -0.048 0.000 2.132 129 M HA -0.208 4.210 4.480 -0.104 0.000 0.263 129 M C 2.110 178.307 176.300 -0.172 0.000 1.065 129 M CA 1.478 56.699 55.300 -0.132 0.000 1.122 129 M CB -0.111 32.352 32.600 -0.229 0.000 1.365 129 M HN 0.103 nan 8.290 nan 0.000 0.411 130 M N -0.194 119.249 119.600 -0.262 0.000 2.175 130 M HA -0.106 4.312 4.480 -0.104 0.000 0.264 130 M C 2.350 178.555 176.300 -0.158 0.000 1.063 130 M CA 1.669 56.836 55.300 -0.221 0.000 1.119 130 M CB -1.582 30.838 32.600 -0.299 0.000 1.377 130 M HN 0.360 nan 8.290 nan 0.000 0.415 131 A N 0.208 122.914 122.820 -0.191 0.000 1.930 131 A HA 0.051 4.309 4.320 -0.104 0.000 0.217 131 A C 2.421 179.892 177.584 -0.188 0.000 1.175 131 A CA 1.903 53.817 52.037 -0.205 0.000 0.627 131 A CB -0.790 18.039 19.000 -0.285 0.000 0.815 131 A HN 0.469 nan 8.150 nan 0.000 0.443 132 A N -0.199 122.536 122.820 -0.141 0.000 1.930 132 A HA 0.229 4.487 4.320 -0.104 0.000 0.217 132 A C 2.456 179.955 177.584 -0.142 0.000 1.175 132 A CA 1.812 53.769 52.037 -0.133 0.000 0.627 132 A CB -0.870 18.081 19.000 -0.083 0.000 0.815 132 A HN 0.973 nan 8.150 nan 0.000 0.443 133 A N 0.919 123.669 122.820 -0.116 0.000 1.902 133 A HA -0.186 4.071 4.320 -0.104 0.000 0.217 133 A C 2.009 179.569 177.584 -0.039 0.000 1.181 133 A CA 1.723 53.722 52.037 -0.063 0.000 0.623 133 A CB -0.594 18.473 19.000 0.111 0.000 0.818 133 A HN 0.786 nan 8.150 nan 0.000 0.443 134 E N -0.439 119.726 120.200 -0.059 0.000 2.152 134 E HA -0.144 4.144 4.350 -0.104 0.000 0.192 134 E C 2.012 178.567 176.600 -0.074 0.000 0.983 134 E CA 0.654 57.022 56.400 -0.054 0.000 0.818 134 E CB -0.347 29.313 29.700 -0.067 0.000 0.758 134 E HN 0.558 nan 8.360 nan 0.000 0.467 135 R N 0.601 121.025 120.500 -0.128 0.000 2.120 135 R HA -0.028 4.250 4.340 -0.104 0.000 0.234 135 R C 2.173 178.442 176.300 -0.051 0.000 1.123 135 R CA 1.326 57.339 56.100 -0.146 0.000 0.975 135 R CB -0.213 29.921 30.300 -0.278 0.000 0.866 135 R HN 0.279 nan 8.270 nan 0.000 0.446 136 A N 0.146 122.956 122.820 -0.017 0.000 2.218 136 A HA 0.066 4.323 4.320 -0.104 0.000 0.209 136 A C 0.743 178.414 177.584 0.145 0.000 1.168 136 A CA 0.220 52.323 52.037 0.109 0.000 0.804 136 A CB 0.244 19.255 19.000 0.019 0.000 0.834 136 A HN 0.189 nan 8.150 nan 0.000 0.482 137 S N -1.442 114.294 115.700 0.061 0.000 3.641 137 S HA -0.147 4.261 4.470 -0.104 0.000 0.346 137 S C 0.053 174.709 174.600 0.093 0.000 1.074 137 S CA 0.720 58.961 58.200 0.069 0.000 1.026 137 S CB -2.095 61.149 63.200 0.074 0.000 0.908 137 S HN 0.553 nan 8.310 nan 0.000 0.479 138 L N 1.094 122.357 121.223 0.067 0.000 2.448 138 L HA 0.199 4.476 4.340 -0.104 0.000 0.278 138 L C 1.515 178.460 176.870 0.125 0.000 1.201 138 L CA 0.021 54.920 54.840 0.097 0.000 1.036 138 L CB 0.166 42.282 42.059 0.094 0.000 1.325 138 L HN 0.223 nan 8.230 nan 0.000 0.441 139 K N 1.971 122.423 120.400 0.086 0.000 2.147 139 K HA -0.071 4.186 4.320 -0.104 0.000 0.205 139 K C 1.186 177.804 176.600 0.029 0.000 1.049 139 K CA 1.069 57.386 56.287 0.051 0.000 0.936 139 K CB 0.195 32.718 32.500 0.038 0.000 0.722 139 K HN 0.426 nan 8.250 nan 0.000 0.446 140 R N 1.430 121.953 120.500 0.039 0.000 3.907 140 R HA 0.057 4.335 4.340 -0.104 0.000 0.241 140 R C -0.552 175.681 176.300 -0.112 0.000 1.784 140 R CA -0.210 55.878 56.100 -0.020 0.000 1.509 140 R CB -0.566 29.731 30.300 -0.004 0.000 1.275 140 R HN 0.248 nan 8.270 nan 0.000 0.642 141 N N 1.792 120.414 118.700 -0.130 0.000 2.434 141 N HA -0.012 4.665 4.740 -0.104 0.000 0.268 141 N C -1.334 173.928 175.510 -0.412 0.000 1.256 141 N CA -1.209 51.595 53.050 -0.410 0.000 0.914 141 N CB 0.827 39.245 38.487 -0.114 0.000 1.088 141 N HN 0.061 nan 8.380 nan 0.000 0.478 142 P HA -0.030 nan 4.420 nan 0.000 0.236 142 P C -0.414 176.646 177.300 -0.400 0.000 1.177 142 P CA 0.569 63.389 63.100 -0.466 0.000 0.773 142 P CB 0.149 31.503 31.700 -0.577 0.000 0.878 143 F N 0.326 120.103 119.950 -0.289 0.000 2.389 143 F HA 0.188 4.613 4.527 -0.170 0.000 0.337 143 F C 1.676 177.440 175.800 -0.061 0.000 1.112 143 F CA -0.541 57.383 58.000 -0.127 0.000 1.192 143 F CB 0.024 38.965 39.000 -0.099 0.000 1.185 143 F HN -0.046 nan 8.300 nan 0.000 0.552 144 H N 5.516 124.624 119.070 0.063 0.000 3.001 144 H HA 0.013 4.529 4.556 -0.067 0.000 0.334 144 H C -1.604 173.738 175.328 0.022 0.000 1.034 144 H CA -1.013 55.006 56.048 -0.049 0.000 1.420 144 H CB 1.403 31.020 29.762 -0.241 0.000 1.405 144 H HN 0.321 nan 8.280 nan 0.000 0.593 145 P HA -0.080 nan 4.420 nan 0.000 0.233 145 P C 0.380 177.878 177.300 0.331 0.000 1.167 145 P CA 0.986 64.106 63.100 0.034 0.000 0.770 145 P CB 0.000 31.673 31.700 -0.045 0.000 0.837 146 F N -3.272 116.857 119.950 0.299 0.000 2.953 146 F HA 0.595 5.073 4.527 -0.080 0.000 0.382 146 F C 0.414 176.128 175.800 -0.144 0.000 0.965 146 F CA -0.937 57.114 58.000 0.085 0.000 1.081 146 F CB -0.630 38.429 39.000 0.098 0.000 1.132 146 F HN -0.203 nan 8.300 nan 0.000 0.567 147 A N 1.934 124.599 122.820 -0.258 0.000 2.340 147 A HA 0.726 4.983 4.320 -0.104 0.000 0.268 147 A C 0.254 177.533 177.584 -0.508 0.000 1.100 147 A CA 0.550 52.305 52.037 -0.471 0.000 0.803 147 A CB 0.065 18.462 19.000 -1.004 0.000 1.043 147 A HN 0.567 nan 8.150 nan 0.000 0.488 148 T N -1.606 112.715 114.554 -0.388 0.000 2.816 148 T HA 0.647 4.935 4.350 -0.104 0.000 0.299 148 T C -0.762 173.855 174.700 -0.138 0.000 1.230 148 T CA -0.552 61.341 62.100 -0.345 0.000 1.007 148 T CB 0.914 69.643 68.868 -0.231 0.000 1.289 148 T HN 0.368 nan 8.240 nan 0.000 0.508 149 F N 1.488 121.273 119.950 -0.275 0.000 2.313 149 F HA 0.319 4.797 4.527 -0.082 0.000 0.369 149 F C 0.303 175.994 175.800 -0.182 0.000 1.109 149 F CA -1.069 56.788 58.000 -0.238 0.000 1.132 149 F CB 1.046 39.846 39.000 -0.333 0.000 1.291 149 F HN 0.636 nan 8.300 nan 0.000 0.496 150 D N 2.766 123.191 120.400 0.043 0.000 2.316 150 D HA 0.038 4.615 4.640 -0.104 0.000 0.245 150 D C 1.232 177.497 176.300 -0.058 0.000 1.171 150 D CA -0.247 53.731 54.000 -0.036 0.000 0.856 150 D CB 1.449 42.209 40.800 -0.067 0.000 1.090 150 D HN 0.562 nan 8.370 nan 0.000 0.476 151 T N 1.197 115.723 114.554 -0.047 0.000 3.007 151 T HA -0.025 4.263 4.350 -0.104 0.000 0.270 151 T C 1.782 176.395 174.700 -0.144 0.000 1.107 151 T CA 0.667 62.779 62.100 0.020 0.000 1.118 151 T CB -0.071 68.928 68.868 0.217 0.000 0.889 151 T HN 0.321 nan 8.240 nan 0.000 0.506 152 A N 1.755 124.267 122.820 -0.512 0.000 1.898 152 A HA 0.382 4.640 4.320 -0.104 0.000 0.216 152 A C 2.791 180.257 177.584 -0.197 0.000 1.181 152 A CA 1.546 53.266 52.037 -0.528 0.000 0.620 152 A CB -1.314 17.317 19.000 -0.614 0.000 0.819 152 A HN 0.686 nan 8.150 nan 0.000 0.442 153 A N -0.145 122.580 122.820 -0.157 0.000 1.873 153 A HA -0.001 4.257 4.320 -0.104 0.000 0.215 153 A C 2.153 179.683 177.584 -0.090 0.000 1.186 153 A CA 1.429 53.404 52.037 -0.103 0.000 0.616 153 A CB -0.629 18.318 19.000 -0.089 0.000 0.823 153 A HN 0.459 nan 8.150 nan 0.000 0.442 154 L N -0.723 120.451 121.223 -0.081 0.000 2.083 154 L HA -0.187 4.090 4.340 -0.104 0.000 0.209 154 L C 3.037 179.871 176.870 -0.059 0.000 1.083 154 L CA 1.074 55.866 54.840 -0.079 0.000 0.752 154 L CB -0.543 41.492 42.059 -0.041 0.000 0.899 154 L HN 0.431 nan 8.230 nan 0.000 0.433 155 A N 0.299 123.105 122.820 -0.022 0.000 1.969 155 A HA -0.063 4.194 4.320 -0.104 0.000 0.218 155 A C 2.414 179.983 177.584 -0.024 0.000 1.169 155 A CA 1.457 53.494 52.037 -0.000 0.000 0.635 155 A CB -1.107 17.932 19.000 0.064 0.000 0.810 155 A HN 0.430 nan 8.150 nan 0.000 0.445 156 G N 0.171 108.946 108.800 -0.042 0.000 2.446 156 G HA2 -0.185 3.713 3.960 -0.104 0.000 0.217 156 G HA3 -0.185 3.713 3.960 -0.104 0.000 0.217 156 G C 1.502 176.371 174.900 -0.053 0.000 1.168 156 G CA 1.315 46.387 45.100 -0.046 0.000 0.771 156 G HN 0.528 nan 8.290 nan 0.000 0.551 157 L N 1.280 122.459 121.223 -0.074 0.000 2.005 157 L HA 0.204 4.481 4.340 -0.104 0.000 0.207 157 L C 3.006 179.827 176.870 -0.083 0.000 1.072 157 L CA 2.504 57.288 54.840 -0.092 0.000 0.744 157 L CB -0.831 41.144 42.059 -0.141 0.000 0.895 157 L HN 0.217 nan 8.230 nan 0.000 0.433 158 A N -1.163 121.608 122.820 -0.081 0.000 1.929 158 A HA 0.020 4.278 4.320 -0.104 0.000 0.216 158 A C 2.017 179.586 177.584 -0.025 0.000 1.176 158 A CA 1.887 53.889 52.037 -0.057 0.000 0.628 158 A CB -0.442 18.524 19.000 -0.056 0.000 0.816 158 A HN 0.509 nan 8.150 nan 0.000 0.444 159 L N -2.381 118.829 121.223 -0.023 0.000 3.086 159 L HA 0.327 4.604 4.340 -0.104 0.000 0.274 159 L C 1.332 178.193 176.870 -0.015 0.000 1.184 159 L CA 0.354 55.186 54.840 -0.013 0.000 1.002 159 L CB 0.462 42.516 42.059 -0.010 0.000 1.383 159 L HN 0.475 nan 8.230 nan 0.000 0.582 160 G N 0.724 109.511 108.800 -0.021 0.000 2.225 160 G HA2 -0.224 3.673 3.960 -0.104 0.000 0.267 160 G HA3 -0.224 3.673 3.960 -0.104 0.000 0.267 160 G C 0.031 174.919 174.900 -0.020 0.000 1.024 160 G CA 0.189 45.276 45.100 -0.021 0.000 0.784 160 G HN 0.322 nan 8.290 nan 0.000 0.507 161 Q N -1.197 118.592 119.800 -0.017 0.000 2.397 161 Q HA 0.661 4.939 4.340 -0.104 0.000 0.275 161 Q C 0.908 176.908 176.000 0.000 0.000 1.090 161 Q CA 0.044 55.839 55.803 -0.014 0.000 0.809 161 Q CB 1.767 30.494 28.738 -0.019 0.000 1.362 161 Q HN 0.553 nan 8.270 nan 0.000 0.431 162 T N -3.765 110.793 114.554 0.006 0.000 2.975 162 T HA 0.236 4.524 4.350 -0.104 0.000 0.261 162 T C 0.615 175.398 174.700 0.139 0.000 0.984 162 T CA 0.037 62.151 62.100 0.024 0.000 0.911 162 T CB 0.360 69.214 68.868 -0.023 0.000 1.127 162 T HN 0.210 nan 8.240 nan 0.000 0.514 163 V N 3.471 123.424 119.914 0.066 0.000 2.465 163 V HA 0.326 4.384 4.120 -0.104 0.000 0.279 163 V C 1.538 177.545 176.094 -0.145 0.000 1.045 163 V CA -0.708 61.600 62.300 0.014 0.000 0.938 163 V CB 1.167 32.943 31.823 -0.078 0.000 0.986 163 V HN 0.286 nan 8.190 nan 0.000 0.467 164 L N 5.465 126.422 121.223 -0.444 0.000 1.990 164 L HA -0.190 4.088 4.340 -0.104 0.000 0.213 164 L C 2.645 179.088 176.870 -0.711 0.000 1.072 164 L CA 2.787 57.146 54.840 -0.801 0.000 0.755 164 L CB -0.614 40.884 42.059 -0.934 0.000 0.889 164 L HN 0.914 nan 8.230 nan 0.000 0.432 165 S N -1.103 114.053 115.700 -0.907 0.000 2.359 165 S HA -0.218 4.190 4.470 -0.104 0.000 0.224 165 S C 1.973 176.295 174.600 -0.464 0.000 1.035 165 S CA 1.199 58.742 58.200 -1.095 0.000 1.018 165 S CB -0.637 62.087 63.200 -0.794 0.000 0.876 165 S HN 0.437 nan 8.310 nan 0.000 0.448 166 K N 2.167 122.393 120.400 -0.289 0.000 2.097 166 K HA 0.214 4.471 4.320 -0.104 0.000 0.205 166 K C 2.551 179.081 176.600 -0.116 0.000 1.050 166 K CA 1.226 57.422 56.287 -0.150 0.000 0.938 166 K CB -1.224 31.214 32.500 -0.104 0.000 0.718 166 K HN 0.519 nan 8.250 nan 0.000 0.442 167 A N 1.289 124.031 122.820 -0.130 0.000 1.908 167 A HA -0.194 4.063 4.320 -0.104 0.000 0.218 167 A C 2.668 180.213 177.584 -0.065 0.000 1.181 167 A CA 1.749 53.743 52.037 -0.072 0.000 0.627 167 A CB -1.056 17.923 19.000 -0.035 0.000 0.818 167 A HN 0.362 nan 8.150 nan 0.000 0.445 168 C N -0.246 118.991 119.300 -0.105 0.000 2.436 168 C HA -0.124 4.273 4.460 -0.104 0.000 0.277 168 C C 2.981 177.970 174.990 -0.002 0.000 1.241 168 C CA 1.095 60.095 59.018 -0.031 0.000 1.721 168 C CB -1.219 26.538 27.740 0.027 0.000 2.043 168 C HN 0.702 nan 8.230 nan 0.000 0.472 169 Q N 0.536 120.328 119.800 -0.013 0.000 2.077 169 Q HA -0.198 4.080 4.340 -0.104 0.000 0.206 169 Q C 1.969 177.967 176.000 -0.002 0.000 0.989 169 Q CA 2.195 58.002 55.803 0.007 0.000 0.853 169 Q CB -1.450 27.288 28.738 0.000 0.000 0.907 169 Q HN 0.631 nan 8.270 nan 0.000 0.418 170 T N 1.646 116.190 114.554 -0.016 0.000 2.803 170 T HA -0.058 4.229 4.350 -0.104 0.000 0.269 170 T C 1.854 176.550 174.700 -0.006 0.000 1.052 170 T CA 1.415 63.508 62.100 -0.012 0.000 1.136 170 T CB -0.207 68.651 68.868 -0.017 0.000 0.864 170 T HN 0.494 nan 8.240 nan 0.000 0.467 171 A N 0.160 122.977 122.820 -0.005 0.000 2.169 171 A HA 0.505 4.762 4.320 -0.104 0.000 0.212 171 A C 1.941 179.525 177.584 -0.001 0.000 1.153 171 A CA 0.954 52.990 52.037 -0.002 0.000 0.756 171 A CB -0.507 18.492 19.000 -0.001 0.000 0.813 171 A HN 0.737 nan 8.150 nan 0.000 0.471 172 G N -1.939 106.864 108.800 0.004 0.000 2.144 172 G HA2 -0.196 3.702 3.960 -0.104 0.000 0.218 172 G HA3 -0.196 3.702 3.960 -0.104 0.000 0.218 172 G C 0.040 174.948 174.900 0.014 0.000 0.988 172 G CA 0.169 45.273 45.100 0.006 0.000 0.659 172 G HN 0.357 nan 8.290 nan 0.000 0.522 173 M N 1.972 121.588 119.600 0.025 0.000 2.264 173 M HA 0.363 4.780 4.480 -0.104 0.000 0.352 173 M C 0.369 176.716 176.300 0.079 0.000 1.173 173 M CA -0.726 54.600 55.300 0.043 0.000 1.075 173 M CB 1.126 33.753 32.600 0.046 0.000 1.621 173 M HN 0.374 nan 8.290 nan 0.000 0.457 174 D N 2.341 122.791 120.400 0.083 0.000 2.339 174 D HA 0.202 4.780 4.640 -0.104 0.000 0.245 174 D C -1.627 174.801 176.300 0.212 0.000 1.115 174 D CA 0.064 54.135 54.000 0.118 0.000 0.917 174 D CB 1.401 42.247 40.800 0.077 0.000 1.192 174 D HN 0.510 nan 8.370 nan 0.000 0.428 175 F N 1.298 121.291 119.950 0.071 0.000 2.573 175 F HA 0.184 4.648 4.527 -0.105 0.000 0.316 175 F C -1.363 174.506 175.800 0.115 0.000 1.148 175 F CA -0.998 57.081 58.000 0.132 0.000 0.940 175 F CB 1.918 40.960 39.000 0.070 0.000 1.214 175 F HN 0.201 nan 8.300 nan 0.000 0.448 176 D N 2.700 122.951 120.400 -0.250 0.000 2.280 176 D HA 0.209 4.786 4.640 -0.104 0.000 0.236 176 D C 0.817 176.940 176.300 -0.296 0.000 1.082 176 D CA 0.053 53.900 54.000 -0.255 0.000 0.834 176 D CB 1.829 42.387 40.800 -0.402 0.000 1.100 176 D HN 0.499 nan 8.370 nan 0.000 0.486 177 S N 1.765 117.470 115.700 0.008 0.000 2.406 177 S HA -0.180 4.228 4.470 -0.104 0.000 0.228 177 S C 1.878 176.497 174.600 0.032 0.000 1.020 177 S CA 1.246 59.514 58.200 0.114 0.000 0.965 177 S CB -0.413 62.867 63.200 0.134 0.000 0.798 177 S HN 0.517 nan 8.310 nan 0.000 0.488 178 T N 1.005 115.541 114.554 -0.031 0.000 3.007 178 T HA -0.023 4.264 4.350 -0.104 0.000 0.270 178 T C 1.586 176.289 174.700 0.006 0.000 1.107 178 T CA 1.028 63.138 62.100 0.016 0.000 1.118 178 T CB -0.401 68.439 68.868 -0.047 0.000 0.889 178 T HN 0.383 nan 8.240 nan 0.000 0.506 179 Q N -0.098 119.552 119.800 -0.250 0.000 2.360 179 Q HA 0.375 4.653 4.340 -0.104 0.000 0.202 179 Q C 2.181 178.093 176.000 -0.147 0.000 0.915 179 Q CA 0.529 56.099 55.803 -0.389 0.000 0.943 179 Q CB -0.063 27.940 28.738 -1.225 0.000 1.064 179 Q HN 0.622 nan 8.270 nan 0.000 0.511 180 A N 0.484 123.268 122.820 -0.060 0.000 2.248 180 A HA -0.141 4.117 4.320 -0.104 0.000 0.210 180 A C 1.273 178.776 177.584 -0.135 0.000 1.174 180 A CA 0.786 52.824 52.037 0.002 0.000 0.750 180 A CB -0.495 18.519 19.000 0.023 0.000 0.780 180 A HN 0.346 nan 8.150 nan 0.000 0.478 181 H N -1.202 117.895 119.070 0.045 0.000 2.595 181 H HA 0.124 4.618 4.556 -0.104 0.000 0.265 181 H C 0.558 175.924 175.328 0.064 0.000 0.953 181 H CA 0.647 56.729 56.048 0.056 0.000 1.197 181 H CB 0.243 30.034 29.762 0.048 0.000 1.438 181 H HN 0.455 nan 8.280 nan 0.000 0.531 182 S N 1.013 116.808 115.700 0.159 0.000 2.474 182 S HA 0.350 4.758 4.470 -0.104 0.000 0.276 182 S C 1.403 176.055 174.600 0.085 0.000 1.227 182 S CA -0.072 58.197 58.200 0.115 0.000 1.050 182 S CB 1.067 64.309 63.200 0.071 0.000 0.939 182 S HN 0.381 nan 8.310 nan 0.000 0.490 183 A N 5.364 128.227 122.820 0.071 0.000 1.940 183 A HA -0.063 4.195 4.320 -0.104 0.000 0.219 183 A C 1.942 179.503 177.584 -0.039 0.000 1.176 183 A CA 1.575 53.641 52.037 0.048 0.000 0.631 183 A CB -0.754 18.306 19.000 0.101 0.000 0.814 183 A HN 0.859 nan 8.150 nan 0.000 0.446 184 L N -1.707 119.385 121.223 -0.219 0.000 2.027 184 L HA -0.123 4.155 4.340 -0.104 0.000 0.206 184 L C 2.288 179.088 176.870 -0.117 0.000 1.074 184 L CA 2.417 57.072 54.840 -0.308 0.000 0.745 184 L CB -1.061 40.609 42.059 -0.649 0.000 0.898 184 L HN 0.510 nan 8.230 nan 0.000 0.433 185 Y N 0.435 120.637 120.300 -0.163 0.000 2.145 185 Y HA -0.269 4.219 4.550 -0.103 0.000 0.286 185 Y C 2.264 178.106 175.900 -0.098 0.000 1.145 185 Y CA 2.162 60.179 58.100 -0.138 0.000 1.148 185 Y CB -0.370 37.994 38.460 -0.161 0.000 0.981 185 Y HN 0.317 nan 8.280 nan 0.000 0.507 186 D N -0.887 119.528 120.400 0.025 0.000 2.149 186 D HA -0.163 4.415 4.640 -0.104 0.000 0.198 186 D C 2.149 178.420 176.300 -0.048 0.000 0.990 186 D CA 2.007 56.014 54.000 0.011 0.000 0.839 186 D CB -0.415 40.437 40.800 0.087 0.000 0.948 186 D HN 0.371 nan 8.370 nan 0.000 0.460 187 T N 0.427 114.952 114.554 -0.047 0.000 2.777 187 T HA -0.104 4.184 4.350 -0.104 0.000 0.266 187 T C 1.758 176.419 174.700 -0.066 0.000 1.040 187 T CA 1.046 63.125 62.100 -0.035 0.000 1.141 187 T CB -0.151 68.707 68.868 -0.017 0.000 0.868 187 T HN 0.272 nan 8.240 nan 0.000 0.444 188 E N 0.690 120.812 120.200 -0.130 0.000 2.031 188 E HA -0.109 4.178 4.350 -0.104 0.000 0.193 188 E C 2.680 179.184 176.600 -0.160 0.000 0.994 188 E CA 0.753 57.065 56.400 -0.146 0.000 0.800 188 E CB -0.010 29.572 29.700 -0.196 0.000 0.752 188 E HN 0.198 nan 8.360 nan 0.000 0.447 189 R N 0.250 120.587 120.500 -0.272 0.000 2.081 189 R HA -0.074 4.204 4.340 -0.104 0.000 0.235 189 R C 2.374 178.653 176.300 -0.034 0.000 1.131 189 R CA 1.368 57.363 56.100 -0.175 0.000 0.960 189 R CB -1.121 29.070 30.300 -0.181 0.000 0.856 189 R HN 0.221 nan 8.270 nan 0.000 0.436 190 T N 1.464 116.007 114.554 -0.018 0.000 2.746 190 T HA -0.083 4.205 4.350 -0.104 0.000 0.267 190 T C 1.959 176.708 174.700 0.082 0.000 1.039 190 T CA 1.488 63.613 62.100 0.041 0.000 1.142 190 T CB -0.213 68.682 68.868 0.045 0.000 0.866 190 T HN 0.379 nan 8.240 nan 0.000 0.444 191 A N 1.008 123.857 122.820 0.049 0.000 1.877 191 A HA -0.045 4.213 4.320 -0.104 0.000 0.216 191 A C 2.584 180.246 177.584 0.130 0.000 1.186 191 A CA 1.358 53.450 52.037 0.093 0.000 0.620 191 A CB -1.007 18.020 19.000 0.046 0.000 0.822 191 A HN 0.353 nan 8.150 nan 0.000 0.443 192 V N -0.242 119.709 119.914 0.061 0.000 2.343 192 V HA -0.224 3.834 4.120 -0.104 0.000 0.247 192 V C 2.498 178.629 176.094 0.063 0.000 1.051 192 V CA 1.908 64.237 62.300 0.048 0.000 1.036 192 V CB -0.812 31.013 31.823 0.003 0.000 0.654 192 V HN 0.594 nan 8.190 nan 0.000 0.451 193 L N -0.307 120.960 121.223 0.074 0.000 2.046 193 L HA -0.170 4.108 4.340 -0.104 0.000 0.208 193 L C 2.177 179.115 176.870 0.114 0.000 1.077 193 L CA 2.080 56.967 54.840 0.078 0.000 0.747 193 L CB -0.825 41.281 42.059 0.077 0.000 0.896 193 L HN 0.334 nan 8.230 nan 0.000 0.432 194 F N -0.293 119.671 119.950 0.024 0.000 2.102 194 F HA -0.268 4.201 4.527 -0.097 0.000 0.298 194 F C 2.484 178.312 175.800 0.047 0.000 1.105 194 F CA 1.911 59.926 58.000 0.026 0.000 1.239 194 F CB -0.855 38.160 39.000 0.024 0.000 0.991 194 F HN 0.187 nan 8.300 nan 0.000 0.474 195 C N 0.397 119.724 119.300 0.045 0.000 2.425 195 C HA -0.161 4.236 4.460 -0.104 0.000 0.277 195 C C 2.707 177.668 174.990 -0.048 0.000 1.280 195 C CA 1.385 60.389 59.018 -0.023 0.000 1.744 195 C CB -1.167 26.623 27.740 0.083 0.000 1.989 195 C HN 0.647 nan 8.230 nan 0.000 0.491 196 E N 1.433 121.617 120.200 -0.025 0.000 2.077 196 E HA -0.140 4.148 4.350 -0.104 0.000 0.193 196 E C 1.747 178.331 176.600 -0.025 0.000 0.989 196 E CA 1.537 57.924 56.400 -0.022 0.000 0.800 196 E CB -0.505 29.188 29.700 -0.012 0.000 0.746 196 E HN 0.629 nan 8.360 nan 0.000 0.452 197 I N -0.199 120.329 120.570 -0.070 0.000 2.252 197 I HA -0.207 3.900 4.170 -0.104 0.000 0.245 197 I C 2.250 178.325 176.117 -0.071 0.000 1.102 197 I CA 0.774 62.029 61.300 -0.075 0.000 1.385 197 I CB -0.193 37.741 38.000 -0.111 0.000 1.064 197 I HN 0.051 nan 8.210 nan 0.000 0.414 198 V N 1.268 121.063 119.914 -0.199 0.000 2.295 198 V HA -0.268 3.790 4.120 -0.104 0.000 0.246 198 V C 2.154 178.297 176.094 0.082 0.000 1.049 198 V CA 1.940 64.170 62.300 -0.116 0.000 1.024 198 V CB -0.837 30.824 31.823 -0.269 0.000 0.648 198 V HN 0.444 nan 8.190 nan 0.000 0.447 199 N N -0.027 118.736 118.700 0.105 0.000 2.166 199 N HA -0.142 4.536 4.740 -0.104 0.000 0.186 199 N C 1.969 177.652 175.510 0.288 0.000 1.019 199 N CA 1.166 54.386 53.050 0.283 0.000 0.856 199 N CB -0.431 38.194 38.487 0.230 0.000 0.993 199 N HN 0.374 nan 8.380 nan 0.000 0.426 200 R N -0.153 120.450 120.500 0.173 0.000 2.092 200 R HA -0.100 4.178 4.340 -0.104 0.000 0.231 200 R C 2.094 178.554 176.300 0.266 0.000 1.119 200 R CA 0.698 56.902 56.100 0.173 0.000 0.970 200 R CB -0.334 30.033 30.300 0.112 0.000 0.864 200 R HN 0.452 nan 8.270 nan 0.000 0.440 201 W N 1.881 123.209 121.300 0.046 0.000 2.338 201 W HA -0.268 4.330 4.660 -0.104 0.000 0.304 201 W C 1.920 178.500 176.519 0.102 0.000 1.212 201 W CA 1.300 58.677 57.345 0.052 0.000 1.264 201 W CB 0.003 29.471 29.460 0.013 0.000 1.142 201 W HN 0.062 nan 8.180 nan 0.000 0.512 202 K N 0.725 121.206 120.400 0.136 0.000 2.025 202 K HA -0.205 4.052 4.320 -0.104 0.000 0.207 202 K C 2.244 178.877 176.600 0.056 0.000 1.049 202 K CA 1.301 57.608 56.287 0.032 0.000 0.933 202 K CB -0.434 32.113 32.500 0.078 0.000 0.714 202 K HN 0.018 nan 8.250 nan 0.000 0.438 203 R N 0.411 121.049 120.500 0.230 0.000 2.103 203 R HA -0.118 4.160 4.340 -0.104 0.000 0.242 203 R C 2.166 178.510 176.300 0.074 0.000 1.142 203 R CA 1.685 57.917 56.100 0.221 0.000 0.960 203 R CB -0.313 30.112 30.300 0.207 0.000 0.858 203 R HN 0.281 nan 8.270 nan 0.000 0.439 204 L N -0.489 120.751 121.223 0.028 0.000 2.610 204 L HA 0.113 4.391 4.340 -0.104 0.000 0.232 204 L C 1.009 177.788 176.870 -0.151 0.000 1.149 204 L CA 0.444 55.269 54.840 -0.026 0.000 0.872 204 L CB 0.126 42.209 42.059 0.041 0.000 0.992 204 L HN 0.492 nan 8.230 nan 0.000 0.447 205 G N -0.074 108.599 108.800 -0.211 0.000 2.160 205 G HA2 -0.247 3.651 3.960 -0.104 0.000 0.244 205 G HA3 -0.247 3.651 3.960 -0.104 0.000 0.244 205 G C 0.792 175.400 174.900 -0.486 0.000 1.022 205 G CA 0.133 45.071 45.100 -0.271 0.000 0.741 205 G HN 0.471 nan 8.290 nan 0.000 0.508 206 G N -1.325 106.919 108.800 -0.925 0.000 2.551 206 G HA2 0.263 4.160 3.960 -0.104 0.000 0.216 206 G HA3 0.263 4.160 3.960 -0.104 0.000 0.216 206 G C 0.618 174.982 174.900 -0.893 0.000 1.137 206 G CA 0.719 44.801 45.100 -1.697 0.000 0.798 206 G HN 0.605 nan 8.290 nan 0.000 0.536 207 W N 0.872 121.713 121.300 -0.765 0.000 3.022 207 W HA 0.472 5.071 4.660 -0.101 0.000 0.335 207 W C -2.631 173.721 176.519 -0.279 0.000 1.133 207 W CA -1.999 55.128 57.345 -0.363 0.000 1.219 207 W CB 1.998 31.323 29.460 -0.225 0.000 1.409 207 W HN -0.107 nan 8.180 nan 0.000 0.507 208 P HA 0.106 nan 4.420 nan 0.000 0.273 208 P C -0.086 176.722 177.300 -0.820 0.000 1.250 208 P CA -0.352 61.970 63.100 -1.297 0.000 0.793 208 P CB 0.778 31.969 31.700 -0.849 0.000 1.011 209 L N 0.000 120.669 121.223 -0.924 0.000 2.949 209 L HA 0.000 4.278 4.340 -0.104 0.000 0.249 209 L CA 0.000 54.575 54.840 -0.442 0.000 0.813 209 L CB 0.000 41.851 42.059 -0.347 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502