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 3mlp_1_E DATA FIRST_RESID 36 DATA SEQUENCE VLDANTAAQS GVGLARAHFE KQPPSNLRKS NFFHFVLALY DRQGQPVEIE DATA SEQUENCE RTAFVGFVEK EKEANSEKTN NGIHYRLQLL YSNGIRTEQD FYVRLIDSMT DATA SEQUENCE KQAIVYEGQD KNPEMCRVLL THEIMCSRCC DKKSCGNRNE TPSDPVIIDR DATA SEQUENCE FFLKFFLKCN QNCLKNAGNP RDMRRFQVVV STTVNVDGHV LAVSDNMFVH DATA SEQUENCE NNSKHGRRAR RLDPSEAATP CIKAISPSEG WTTGGATVII IGDNFFDGLQ DATA SEQUENCE VIFGTMLVWS ELITPHAIRV QTPPRHIPGV VEVTLSYKSK QFCKGTPGRF DATA SEQUENCE IYT 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.110 176.094 0.026 0.000 1.182 36 V CA 0.000 62.313 62.300 0.022 0.000 1.235 36 V CB 0.000 31.831 31.823 0.014 0.000 1.184 37 L N 2.258 123.505 121.223 0.038 0.000 2.303 37 L HA 0.775 5.120 4.340 0.008 0.000 0.266 37 L C -0.385 176.514 176.870 0.048 0.000 1.011 37 L CA -0.572 54.291 54.840 0.038 0.000 0.818 37 L CB 1.971 44.052 42.059 0.037 0.000 1.326 37 L HN 0.962 nan 8.230 nan 0.000 0.435 38 D N 0.126 120.552 120.400 0.044 0.000 2.210 38 D HA 0.459 5.104 4.640 0.008 0.000 0.249 38 D C 0.770 177.107 176.300 0.063 0.000 1.062 38 D CA -0.306 53.727 54.000 0.055 0.000 0.891 38 D CB 1.746 42.575 40.800 0.048 0.000 1.186 38 D HN 0.586 nan 8.370 nan 0.000 0.432 39 A N 3.118 125.988 122.820 0.085 0.000 1.884 39 A HA -0.346 3.979 4.320 0.008 0.000 0.219 39 A C 1.904 179.528 177.584 0.067 0.000 1.197 39 A CA 1.876 53.970 52.037 0.095 0.000 0.637 39 A CB -1.071 18.006 19.000 0.128 0.000 0.827 39 A HN 0.702 nan 8.150 nan 0.000 0.450 40 N N -0.333 118.405 118.700 0.064 0.000 2.137 40 N HA -0.122 4.622 4.740 0.008 0.000 0.190 40 N C 1.731 177.260 175.510 0.032 0.000 1.017 40 N CA 2.025 55.104 53.050 0.048 0.000 0.859 40 N CB -0.771 37.744 38.487 0.047 0.000 1.002 40 N HN 0.619 nan 8.380 nan 0.000 0.428 41 T N 0.234 114.806 114.554 0.030 0.000 2.668 41 T HA -0.031 4.323 4.350 0.008 0.000 0.262 41 T C 1.998 176.703 174.700 0.008 0.000 1.045 41 T CA 1.429 63.540 62.100 0.019 0.000 1.152 41 T CB -0.662 68.218 68.868 0.020 0.000 0.864 41 T HN 0.317 nan 8.240 nan 0.000 0.419 42 A N 1.840 124.665 122.820 0.008 0.000 1.917 42 A HA 0.052 4.376 4.320 0.008 0.000 0.219 42 A C 2.640 180.199 177.584 -0.042 0.000 1.182 42 A CA 1.987 54.010 52.037 -0.023 0.000 0.633 42 A CB -1.259 17.725 19.000 -0.026 0.000 0.819 42 A HN 0.546 nan 8.150 nan 0.000 0.448 43 A N -1.181 121.629 122.820 -0.017 0.000 2.139 43 A HA -0.189 4.136 4.320 0.008 0.000 0.221 43 A C 2.007 179.583 177.584 -0.013 0.000 1.159 43 A CA 1.679 53.708 52.037 -0.013 0.000 0.662 43 A CB -0.400 18.610 19.000 0.017 0.000 0.796 43 A HN 0.567 nan 8.150 nan 0.000 0.463 44 Q N -0.041 119.752 119.800 -0.010 0.000 2.046 44 Q HA -0.067 4.278 4.340 0.008 0.000 0.200 44 Q C 1.907 177.896 176.000 -0.017 0.000 0.975 44 Q CA 1.735 57.533 55.803 -0.009 0.000 0.836 44 Q CB -0.737 27.999 28.738 -0.004 0.000 0.896 44 Q HN 0.596 nan 8.270 nan 0.000 0.428 45 S N -0.373 115.311 115.700 -0.027 0.000 2.720 45 S HA 0.211 4.685 4.470 0.008 0.000 0.222 45 S C 1.098 175.670 174.600 -0.046 0.000 0.958 45 S CA 0.589 58.769 58.200 -0.033 0.000 0.943 45 S CB 0.002 63.180 63.200 -0.036 0.000 0.779 45 S HN 0.619 nan 8.310 nan 0.000 0.526 46 G N 0.717 109.489 108.800 -0.047 0.000 2.157 46 G HA2 -0.243 3.721 3.960 0.008 0.000 0.248 46 G HA3 -0.243 3.721 3.960 0.008 0.000 0.248 46 G C 0.041 174.887 174.900 -0.089 0.000 0.979 46 G CA -0.036 45.035 45.100 -0.048 0.000 0.650 46 G HN 0.442 nan 8.290 nan 0.000 0.529 47 V N 0.883 120.709 119.914 -0.147 0.000 2.348 47 V HA 0.769 4.894 4.120 0.008 0.000 0.270 47 V C 0.850 176.773 176.094 -0.285 0.000 1.037 47 V CA 0.521 62.628 62.300 -0.322 0.000 0.872 47 V CB 0.781 32.357 31.823 -0.412 0.000 1.002 47 V HN 1.250 nan 8.190 nan 0.000 0.464 48 G N 3.712 112.385 108.800 -0.211 0.000 2.506 48 G HA2 0.520 4.485 3.960 0.008 0.000 0.292 48 G HA3 0.520 4.485 3.960 0.008 0.000 0.292 48 G C -1.436 173.590 174.900 0.210 0.000 1.425 48 G CA -1.058 44.063 45.100 0.036 0.000 0.788 48 G HN 0.512 nan 8.290 nan 0.000 0.490 49 L N 0.926 122.314 121.223 0.274 0.000 2.367 49 L HA 0.445 4.789 4.340 0.008 0.000 0.275 49 L C 1.502 178.506 176.870 0.223 0.000 1.129 49 L CA -0.102 54.901 54.840 0.272 0.000 0.839 49 L CB 1.453 43.670 42.059 0.263 0.000 1.133 49 L HN 0.777 nan 8.230 nan 0.000 0.453 50 A N 4.226 127.182 122.820 0.227 0.000 2.014 50 A HA 0.214 4.538 4.320 0.008 0.000 0.210 50 A C 0.873 178.595 177.584 0.230 0.000 1.188 50 A CA 0.449 52.615 52.037 0.216 0.000 0.731 50 A CB 0.407 19.513 19.000 0.178 0.000 0.858 50 A HN 0.738 nan 8.150 nan 0.000 0.464 51 R N -1.966 118.668 120.500 0.223 0.000 2.739 51 R HA 0.536 4.881 4.340 0.008 0.000 0.266 51 R C -2.166 174.298 176.300 0.274 0.000 1.044 51 R CA 0.273 56.500 56.100 0.210 0.000 0.885 51 R CB 0.831 31.237 30.300 0.177 0.000 1.260 51 R HN 0.540 nan 8.270 nan 0.000 0.477 52 A N 1.392 124.355 122.820 0.239 0.000 2.569 52 A HA 0.677 5.001 4.320 0.008 0.000 0.290 52 A C -1.960 175.789 177.584 0.275 0.000 1.136 52 A CA -0.538 51.657 52.037 0.264 0.000 0.710 52 A CB 1.746 20.826 19.000 0.134 0.000 1.303 52 A HN 0.795 nan 8.150 nan 0.000 0.413 53 H N -0.679 118.479 119.070 0.147 0.000 2.759 53 H HA 0.622 5.183 4.556 0.008 0.000 0.354 53 H C -1.899 173.484 175.328 0.092 0.000 1.074 53 H CA -0.856 55.297 56.048 0.175 0.000 1.226 53 H CB 0.896 30.837 29.762 0.299 0.000 1.648 53 H HN 0.413 nan 8.280 nan 0.000 0.529 54 F N 4.447 124.161 119.950 -0.394 0.000 2.464 54 F HA 0.117 4.648 4.527 0.008 0.000 0.353 54 F C 1.644 177.214 175.800 -0.383 0.000 1.191 54 F CA -0.111 57.750 58.000 -0.231 0.000 1.147 54 F CB 0.641 39.550 39.000 -0.150 0.000 1.294 54 F HN 0.650 nan 8.300 nan 0.000 0.583 55 E N 1.723 121.975 120.200 0.086 0.000 2.051 55 E HA -0.176 4.179 4.350 0.008 0.000 0.192 55 E C 0.716 177.437 176.600 0.202 0.000 0.991 55 E CA 1.140 57.693 56.400 0.254 0.000 0.799 55 E CB 0.189 30.152 29.700 0.439 0.000 0.748 55 E HN 0.275 nan 8.360 nan 0.000 0.449 56 K N 1.347 121.886 120.400 0.232 0.000 2.358 56 K HA 0.109 4.433 4.320 0.008 0.000 0.260 56 K C -0.618 176.148 176.600 0.277 0.000 0.956 56 K CA -0.393 56.020 56.287 0.209 0.000 0.834 56 K CB 1.110 33.724 32.500 0.191 0.000 1.102 56 K HN -0.243 nan 8.250 nan 0.000 0.431 57 Q N 4.637 124.535 119.800 0.163 0.000 2.340 57 Q HA 0.263 4.608 4.340 0.008 0.000 0.249 57 Q C -1.950 174.100 176.000 0.084 0.000 0.957 57 Q CA -1.716 54.126 55.803 0.065 0.000 0.882 57 Q CB 0.736 29.433 28.738 -0.068 0.000 1.235 57 Q HN 0.619 nan 8.270 nan 0.000 0.439 58 P HA 0.058 nan 4.420 nan 0.000 0.272 58 P C -2.492 174.804 177.300 -0.007 0.000 1.243 58 P CA -0.799 62.370 63.100 0.114 0.000 0.803 58 P CB -0.635 31.078 31.700 0.023 0.000 0.974 59 P HA 0.098 nan 4.420 nan 0.000 0.284 59 P C 0.774 178.044 177.300 -0.051 0.000 1.253 59 P CA -0.243 62.843 63.100 -0.024 0.000 0.800 59 P CB 0.563 32.263 31.700 -0.000 0.000 0.961 60 S N 1.809 117.504 115.700 -0.009 0.000 2.423 60 S HA -0.111 4.363 4.470 0.008 0.000 0.231 60 S C 0.651 175.281 174.600 0.051 0.000 1.014 60 S CA 0.562 58.766 58.200 0.007 0.000 0.965 60 S CB -0.961 62.258 63.200 0.032 0.000 0.785 60 S HN 0.744 nan 8.310 nan 0.000 0.495 61 N N -0.378 118.364 118.700 0.070 0.000 2.329 61 N HA 0.673 5.418 4.740 0.008 0.000 0.282 61 N C -1.691 173.782 175.510 -0.062 0.000 1.198 61 N CA -1.032 52.051 53.050 0.056 0.000 0.790 61 N CB 1.467 40.108 38.487 0.257 0.000 1.579 61 N HN 0.132 nan 8.380 nan 0.000 0.475 62 L N -0.274 120.736 121.223 -0.354 0.000 2.493 62 L HA 0.507 4.852 4.340 0.008 0.000 0.265 62 L C -0.750 175.616 176.870 -0.840 0.000 0.954 62 L CA -0.586 54.013 54.840 -0.402 0.000 0.844 62 L CB 2.029 43.897 42.059 -0.319 0.000 1.302 62 L HN 0.793 nan 8.230 nan 0.000 0.405 63 R N 3.044 123.218 120.500 -0.543 0.000 2.347 63 R HA 0.191 4.535 4.340 0.008 0.000 0.304 63 R C 0.948 177.088 176.300 -0.268 0.000 1.072 63 R CA 0.224 56.050 56.100 -0.456 0.000 0.980 63 R CB 0.814 31.043 30.300 -0.119 0.000 0.986 63 R HN 0.817 nan 8.270 nan 0.000 0.448 64 K N 1.779 122.028 120.400 -0.253 0.000 2.283 64 K HA -0.098 4.227 4.320 0.008 0.000 0.202 64 K C 1.155 177.707 176.600 -0.081 0.000 1.048 64 K CA 1.717 57.917 56.287 -0.145 0.000 0.948 64 K CB 0.152 32.586 32.500 -0.112 0.000 0.742 64 K HN 0.564 nan 8.250 nan 0.000 0.458 65 S N -0.179 115.484 115.700 -0.061 0.000 2.515 65 S HA 0.013 4.487 4.470 0.008 0.000 0.231 65 S C 0.228 174.815 174.600 -0.023 0.000 0.987 65 S CA -0.255 57.927 58.200 -0.030 0.000 0.936 65 S CB -0.422 62.781 63.200 0.004 0.000 0.766 65 S HN 0.235 nan 8.310 nan 0.000 0.528 66 N N 0.897 119.590 118.700 -0.011 0.000 2.417 66 N HA 0.502 5.247 4.740 0.008 0.000 0.300 66 N C -0.954 174.593 175.510 0.063 0.000 1.102 66 N CA -0.725 52.371 53.050 0.077 0.000 0.886 66 N CB 0.560 39.116 38.487 0.115 0.000 1.203 66 N HN 0.131 nan 8.380 nan 0.000 0.496 67 F N 1.307 121.373 119.950 0.193 0.000 2.459 67 F HA 0.248 4.778 4.527 0.005 0.000 0.346 67 F C 0.742 176.743 175.800 0.335 0.000 1.128 67 F CA -0.168 57.974 58.000 0.236 0.000 1.268 67 F CB 0.299 39.413 39.000 0.190 0.000 1.161 67 F HN 0.366 nan 8.300 nan 0.000 0.583 68 F N 1.110 121.278 119.950 0.364 0.000 2.611 68 F HA 0.695 5.225 4.527 0.006 0.000 0.324 68 F C -0.871 175.111 175.800 0.303 0.000 1.061 68 F CA -1.047 57.113 58.000 0.266 0.000 0.954 68 F CB 1.348 40.434 39.000 0.143 0.000 1.301 68 F HN 0.520 nan 8.300 nan 0.000 0.482 69 H N -0.185 118.977 119.070 0.154 0.000 2.977 69 H HA 0.749 5.309 4.556 0.007 0.000 0.350 69 H C -1.833 173.595 175.328 0.166 0.000 1.238 69 H CA -1.241 54.685 56.048 -0.203 0.000 1.124 69 H CB 2.090 31.436 29.762 -0.692 0.000 1.866 69 H HN 0.902 nan 8.280 nan 0.000 0.550 70 F N -1.338 118.687 119.950 0.124 0.000 2.711 70 F HA 0.676 5.207 4.527 0.007 0.000 0.313 70 F C -1.900 174.028 175.800 0.212 0.000 1.141 70 F CA -1.195 56.929 58.000 0.207 0.000 0.941 70 F CB 1.202 40.423 39.000 0.369 0.000 1.349 70 F HN 0.332 nan 8.300 nan 0.000 0.464 71 V N 2.508 122.687 119.914 0.441 0.000 2.577 71 V HA 0.531 4.656 4.120 0.008 0.000 0.303 71 V C -0.436 175.862 176.094 0.340 0.000 1.042 71 V CA -0.681 61.805 62.300 0.309 0.000 0.872 71 V CB 1.562 33.522 31.823 0.228 0.000 0.998 71 V HN 0.758 nan 8.190 nan 0.000 0.423 72 L N 3.230 124.625 121.223 0.286 0.000 2.352 72 L HA 0.957 5.302 4.340 0.008 0.000 0.269 72 L C 0.265 177.220 176.870 0.143 0.000 1.034 72 L CA -0.625 54.299 54.840 0.140 0.000 0.806 72 L CB 1.839 43.963 42.059 0.108 0.000 1.244 72 L HN 0.762 nan 8.230 nan 0.000 0.447 73 A N 2.181 125.056 122.820 0.092 0.000 2.386 73 A HA 0.830 5.155 4.320 0.008 0.000 0.311 73 A C -1.060 176.426 177.584 -0.163 0.000 1.068 73 A CA -0.507 51.466 52.037 -0.106 0.000 0.743 73 A CB 1.276 20.213 19.000 -0.104 0.000 1.258 73 A HN 0.595 nan 8.150 nan 0.000 0.429 74 L N 1.602 122.614 121.223 -0.351 0.000 2.329 74 L HA 0.622 4.966 4.340 0.008 0.000 0.279 74 L C -1.349 175.261 176.870 -0.432 0.000 1.014 74 L CA -0.569 54.142 54.840 -0.215 0.000 0.814 74 L CB 1.472 43.471 42.059 -0.099 0.000 1.257 74 L HN 0.741 nan 8.230 nan 0.000 0.424 75 Y N -0.011 120.332 120.300 0.072 0.000 2.462 75 Y HA 0.340 4.895 4.550 0.007 0.000 0.346 75 Y C -0.066 175.913 175.900 0.133 0.000 0.976 75 Y CA -1.252 56.893 58.100 0.075 0.000 1.044 75 Y CB 1.726 40.217 38.460 0.051 0.000 1.230 75 Y HN 0.632 nan 8.280 nan 0.000 0.455 76 D N 0.377 120.961 120.400 0.307 0.000 2.478 76 D HA 0.216 4.861 4.640 0.008 0.000 0.269 76 D C 0.728 177.145 176.300 0.195 0.000 1.232 76 D CA -0.620 53.562 54.000 0.303 0.000 1.059 76 D CB 0.719 41.757 40.800 0.396 0.000 1.104 76 D HN 0.495 nan 8.370 nan 0.000 0.566 77 R N -1.235 119.343 120.500 0.131 0.000 2.293 77 R HA -0.106 4.238 4.340 0.008 0.000 0.219 77 R C 0.434 176.772 176.300 0.062 0.000 1.091 77 R CA 1.037 57.186 56.100 0.082 0.000 1.004 77 R CB -0.223 30.100 30.300 0.038 0.000 0.865 77 R HN 0.620 nan 8.270 nan 0.000 0.469 78 Q N -1.916 117.928 119.800 0.072 0.000 2.215 78 Q HA 0.303 4.648 4.340 0.008 0.000 0.337 78 Q C 0.449 176.491 176.000 0.069 0.000 0.887 78 Q CA 0.088 55.923 55.803 0.054 0.000 1.134 78 Q CB 1.289 30.047 28.738 0.034 0.000 1.303 78 Q HN 0.121 nan 8.270 nan 0.000 0.421 79 G N 0.249 109.105 108.800 0.094 0.000 2.336 79 G HA2 -0.273 3.691 3.960 0.008 0.000 0.233 79 G HA3 -0.273 3.691 3.960 0.008 0.000 0.233 79 G C 0.254 175.255 174.900 0.168 0.000 1.053 79 G CA -0.126 45.027 45.100 0.088 0.000 0.625 79 G HN 0.335 nan 8.290 nan 0.000 0.511 80 Q N 1.740 121.634 119.800 0.156 0.000 2.392 80 Q HA 0.347 4.692 4.340 0.008 0.000 0.262 80 Q C -2.281 173.805 176.000 0.143 0.000 1.003 80 Q CA -1.233 54.651 55.803 0.136 0.000 0.888 80 Q CB 0.488 29.290 28.738 0.106 0.000 1.260 80 Q HN 0.275 nan 8.270 nan 0.000 0.435 81 P HA 0.010 nan 4.420 nan 0.000 0.269 81 P C -0.806 176.452 177.300 -0.069 0.000 1.209 81 P CA 0.122 63.081 63.100 -0.236 0.000 0.776 81 P CB 0.543 31.905 31.700 -0.563 0.000 0.876 82 V N 2.253 122.119 119.914 -0.081 0.000 2.495 82 V HA 0.303 4.428 4.120 0.008 0.000 0.298 82 V C 0.345 176.421 176.094 -0.030 0.000 1.031 82 V CA -0.722 61.511 62.300 -0.113 0.000 0.871 82 V CB 1.395 32.998 31.823 -0.367 0.000 0.988 82 V HN 0.494 nan 8.190 nan 0.000 0.432 83 E N 3.180 123.309 120.200 -0.119 0.000 2.343 83 E HA 0.549 4.903 4.350 0.008 0.000 0.269 83 E C -1.281 175.098 176.600 -0.368 0.000 1.047 83 E CA -0.554 55.574 56.400 -0.454 0.000 0.874 83 E CB 1.144 30.549 29.700 -0.492 0.000 1.033 83 E HN 0.605 nan 8.360 nan 0.000 0.409 84 I N 3.381 123.722 120.570 -0.381 0.000 2.406 84 I HA 0.156 4.331 4.170 0.008 0.000 0.290 84 I C 0.612 176.578 176.117 -0.251 0.000 0.999 84 I CA -0.139 60.989 61.300 -0.286 0.000 1.124 84 I CB 1.813 39.648 38.000 -0.274 0.000 1.289 84 I HN 0.637 nan 8.210 nan 0.000 0.441 85 E N 4.475 124.558 120.200 -0.195 0.000 2.244 85 E HA 0.243 4.597 4.350 0.008 0.000 0.196 85 E C 0.117 176.636 176.600 -0.135 0.000 0.939 85 E CA 0.361 56.667 56.400 -0.157 0.000 0.884 85 E CB 0.603 30.230 29.700 -0.123 0.000 0.850 85 E HN 0.475 nan 8.360 nan 0.000 0.481 86 R N 0.350 120.772 120.500 -0.130 0.000 2.740 86 R HA 0.357 4.702 4.340 0.008 0.000 0.273 86 R C -0.881 175.340 176.300 -0.132 0.000 0.998 86 R CA -0.403 55.627 56.100 -0.117 0.000 0.900 86 R CB 2.164 32.412 30.300 -0.087 0.000 1.223 86 R HN -0.009 nan 8.270 nan 0.000 0.466 87 T N -1.451 113.024 114.554 -0.132 0.000 2.907 87 T HA 0.857 5.211 4.350 0.008 0.000 0.292 87 T C -1.078 173.580 174.700 -0.070 0.000 1.043 87 T CA -0.862 61.155 62.100 -0.138 0.000 1.003 87 T CB 2.130 70.862 68.868 -0.226 0.000 1.084 87 T HN 0.654 nan 8.240 nan 0.000 0.483 88 A N 2.501 125.314 122.820 -0.011 0.000 2.485 88 A HA 0.577 4.901 4.320 0.008 0.000 0.285 88 A C -0.840 176.814 177.584 0.117 0.000 1.045 88 A CA -0.866 51.189 52.037 0.030 0.000 0.792 88 A CB 0.598 19.575 19.000 -0.039 0.000 1.307 88 A HN 1.054 nan 8.150 nan 0.000 0.406 89 F N 3.481 123.459 119.950 0.046 0.000 2.608 89 F HA 0.330 4.862 4.527 0.009 0.000 0.380 89 F C 0.548 176.214 175.800 -0.225 0.000 1.083 89 F CA 0.946 58.888 58.000 -0.097 0.000 1.266 89 F CB 0.864 39.797 39.000 -0.112 0.000 1.076 89 F HN 0.262 nan 8.300 nan 0.000 0.574 90 V N 4.515 123.704 119.914 -1.208 0.000 3.090 90 V HA 0.490 4.614 4.120 0.008 0.000 0.237 90 V C 0.897 176.294 176.094 -1.163 0.000 1.209 90 V CA 0.673 62.386 62.300 -0.979 0.000 1.209 90 V CB 0.219 31.539 31.823 -0.838 0.000 0.971 90 V HN 1.090 nan 8.190 nan 0.000 0.477 91 G N -1.142 106.779 108.800 -1.466 0.000 2.430 91 G HA2 0.474 4.438 3.960 0.008 0.000 0.300 91 G HA3 0.474 4.438 3.960 0.008 0.000 0.300 91 G C -2.051 172.483 174.900 -0.610 0.000 1.330 91 G CA -0.597 43.975 45.100 -0.879 0.000 0.813 91 G HN -0.056 nan 8.290 nan 0.000 0.487 92 F N -0.130 119.819 119.950 -0.001 0.000 2.480 92 F HA 0.542 5.074 4.527 0.008 0.000 0.329 92 F C 0.692 176.536 175.800 0.073 0.000 1.091 92 F CA -0.982 57.069 58.000 0.085 0.000 0.972 92 F CB 2.464 41.528 39.000 0.106 0.000 1.150 92 F HN 0.202 nan 8.300 nan 0.000 0.467 93 V N 3.716 123.809 119.914 0.299 0.000 2.446 93 V HA 0.190 4.314 4.120 0.008 0.000 0.276 93 V C -0.143 176.030 176.094 0.131 0.000 1.030 93 V CA 0.441 62.845 62.300 0.173 0.000 1.033 93 V CB -0.125 31.777 31.823 0.132 0.000 0.993 93 V HN 0.889 nan 8.190 nan 0.000 0.477 94 E N 4.771 125.025 120.200 0.091 0.000 2.421 94 E HA 0.348 4.703 4.350 0.008 0.000 0.278 94 E C -0.689 175.936 176.600 0.041 0.000 1.141 94 E CA -1.123 55.310 56.400 0.055 0.000 0.880 94 E CB 0.879 30.611 29.700 0.053 0.000 1.381 94 E HN 0.172 nan 8.360 nan 0.000 0.436 95 K N 0.322 120.737 120.400 0.025 0.000 1.888 95 K HA -0.266 4.059 4.320 0.008 0.000 0.114 95 K C 1.192 177.802 176.600 0.016 0.000 1.252 95 K CA 2.137 58.436 56.287 0.020 0.000 0.446 95 K CB -1.541 30.974 32.500 0.025 0.000 0.566 95 K HN 0.970 nan 8.250 nan 0.000 0.937 96 E N 2.287 122.497 120.200 0.018 0.000 2.526 96 E HA -0.087 4.268 4.350 0.008 0.000 0.198 96 E C 0.737 177.341 176.600 0.008 0.000 1.091 96 E CA 1.116 57.522 56.400 0.011 0.000 0.880 96 E CB 0.093 29.801 29.700 0.013 0.000 0.873 96 E HN 0.319 nan 8.360 nan 0.000 0.527 97 K N 0.696 121.105 120.400 0.014 0.000 2.353 97 K HA 0.159 4.484 4.320 0.008 0.000 0.195 97 K C 0.492 177.077 176.600 -0.024 0.000 1.031 97 K CA -0.067 56.222 56.287 0.002 0.000 1.079 97 K CB 0.560 33.080 32.500 0.033 0.000 0.857 97 K HN 0.169 nan 8.250 nan 0.000 0.535 98 E N 1.150 121.342 120.200 -0.013 0.000 2.442 98 E HA 0.046 4.401 4.350 0.008 0.000 0.260 98 E C -0.199 176.369 176.600 -0.053 0.000 1.148 98 E CA 0.158 56.542 56.400 -0.027 0.000 0.976 98 E CB 0.550 30.243 29.700 -0.012 0.000 0.967 98 E HN 0.074 nan 8.360 nan 0.000 0.454 99 A N 2.128 124.910 122.820 -0.064 0.000 2.276 99 A HA 0.292 4.617 4.320 0.008 0.000 0.300 99 A C 0.143 177.699 177.584 -0.048 0.000 1.235 99 A CA -0.327 51.666 52.037 -0.074 0.000 0.867 99 A CB -0.324 18.619 19.000 -0.094 0.000 1.137 99 A HN 0.789 nan 8.150 nan 0.000 0.527 100 N N 1.329 120.004 118.700 -0.041 0.000 2.708 100 N HA -0.260 4.485 4.740 0.008 0.000 0.249 100 N C 0.251 175.748 175.510 -0.021 0.000 1.097 100 N CA 1.427 54.460 53.050 -0.028 0.000 0.710 100 N CB -1.525 36.946 38.487 -0.027 0.000 1.032 100 N HN 1.894 nan 8.380 nan 0.000 0.551 101 S N -3.105 112.583 115.700 -0.020 0.000 3.812 101 S HA -0.262 4.212 4.470 0.008 0.000 0.341 101 S C 0.437 175.031 174.600 -0.009 0.000 1.057 101 S CA 1.285 59.477 58.200 -0.012 0.000 1.015 101 S CB -1.760 61.435 63.200 -0.008 0.000 0.893 101 S HN 0.643 nan 8.310 nan 0.000 0.476 102 E N 1.656 121.849 120.200 -0.011 0.000 2.474 102 E HA 0.035 4.389 4.350 0.008 0.000 0.194 102 E C 0.770 177.369 176.600 -0.001 0.000 1.041 102 E CA 0.242 56.637 56.400 -0.008 0.000 0.874 102 E CB -0.089 29.602 29.700 -0.015 0.000 0.914 102 E HN 1.029 nan 8.360 nan 0.000 0.498 103 K N 1.343 121.745 120.400 0.003 0.000 3.356 103 K HA -0.241 4.084 4.320 0.008 0.000 0.270 103 K C 0.518 177.130 176.600 0.019 0.000 0.901 103 K CA 1.268 57.561 56.287 0.011 0.000 0.688 103 K CB -2.527 29.981 32.500 0.013 0.000 1.460 103 K HN 0.241 nan 8.250 nan 0.000 0.458 104 T N -2.494 112.070 114.554 0.016 0.000 3.057 104 T HA -0.023 4.331 4.350 0.008 0.000 0.254 104 T C 0.610 175.334 174.700 0.041 0.000 1.094 104 T CA 0.354 62.468 62.100 0.023 0.000 1.088 104 T CB -0.155 68.713 68.868 0.001 0.000 0.934 104 T HN 0.516 nan 8.240 nan 0.000 0.497 105 N N 3.005 121.719 118.700 0.024 0.000 2.669 105 N HA -0.164 4.581 4.740 0.008 0.000 0.266 105 N C -0.917 174.605 175.510 0.020 0.000 1.024 105 N CA 0.897 53.947 53.050 -0.000 0.000 0.766 105 N CB -1.291 37.158 38.487 -0.064 0.000 0.898 105 N HN 0.689 nan 8.380 nan 0.000 0.548 106 N N 0.527 119.255 118.700 0.047 0.000 2.549 106 N HA 0.592 5.336 4.740 0.008 0.000 0.290 106 N C -0.649 174.924 175.510 0.105 0.000 1.122 106 N CA 0.435 53.523 53.050 0.064 0.000 0.885 106 N CB 1.370 39.863 38.487 0.011 0.000 1.455 106 N HN 0.470 nan 8.380 nan 0.000 0.521 107 G N 2.144 111.056 108.800 0.187 0.000 2.322 107 G HA2 0.245 4.210 3.960 0.008 0.000 0.289 107 G HA3 0.245 4.210 3.960 0.008 0.000 0.289 107 G C -1.773 173.327 174.900 0.333 0.000 1.687 107 G CA -0.830 44.413 45.100 0.238 0.000 0.944 107 G HN 0.421 nan 8.290 nan 0.000 0.718 108 I N 1.423 122.182 120.570 0.315 0.000 2.608 108 I HA 0.399 4.574 4.170 0.008 0.000 0.295 108 I C -0.331 175.797 176.117 0.018 0.000 1.049 108 I CA -0.850 60.555 61.300 0.175 0.000 1.063 108 I CB 2.538 40.658 38.000 0.199 0.000 1.248 108 I HN 0.703 nan 8.210 nan 0.000 0.424 109 H N 6.008 124.821 119.070 -0.427 0.000 2.541 109 H HA 0.453 5.013 4.556 0.007 0.000 0.316 109 H C -1.579 173.337 175.328 -0.688 0.000 1.043 109 H CA -0.496 55.218 56.048 -0.557 0.000 1.232 109 H CB 0.946 30.438 29.762 -0.450 0.000 1.406 109 H HN 0.424 nan 8.280 nan 0.000 0.469 110 Y N 2.997 123.246 120.300 -0.085 0.000 2.528 110 Y HA 0.429 4.984 4.550 0.007 0.000 0.335 110 Y C 0.200 175.990 175.900 -0.183 0.000 1.093 110 Y CA -1.034 56.999 58.100 -0.112 0.000 1.134 110 Y CB 1.493 40.046 38.460 0.155 0.000 1.253 110 Y HN 0.442 nan 8.280 nan 0.000 0.478 111 R N 1.956 122.440 120.500 -0.026 0.000 2.513 111 R HA 0.638 4.982 4.340 0.008 0.000 0.301 111 R C -1.877 174.411 176.300 -0.019 0.000 0.968 111 R CA -0.616 55.460 56.100 -0.040 0.000 0.872 111 R CB 1.140 31.363 30.300 -0.130 0.000 1.177 111 R HN 0.692 nan 8.270 nan 0.000 0.444 112 L N 2.712 123.927 121.223 -0.013 0.000 2.334 112 L HA 0.441 4.786 4.340 0.008 0.000 0.276 112 L C -0.140 176.696 176.870 -0.055 0.000 1.014 112 L CA -0.779 54.016 54.840 -0.074 0.000 0.815 112 L CB 2.007 43.989 42.059 -0.128 0.000 1.268 112 L HN 0.473 nan 8.230 nan 0.000 0.428 113 Q N 3.459 123.210 119.800 -0.082 0.000 2.390 113 Q HA 0.493 4.838 4.340 0.008 0.000 0.249 113 Q C -1.434 174.503 176.000 -0.105 0.000 0.996 113 Q CA -0.409 55.353 55.803 -0.069 0.000 0.899 113 Q CB 0.794 29.493 28.738 -0.066 0.000 1.216 113 Q HN 0.544 nan 8.270 nan 0.000 0.465 114 L N 4.092 125.259 121.223 -0.095 0.000 2.322 114 L HA 0.514 4.858 4.340 0.008 0.000 0.279 114 L C -0.692 176.076 176.870 -0.169 0.000 1.036 114 L CA -1.120 53.605 54.840 -0.191 0.000 0.807 114 L CB 1.206 43.112 42.059 -0.255 0.000 1.226 114 L HN 0.534 nan 8.230 nan 0.000 0.433 115 L N 2.849 123.932 121.223 -0.234 0.000 2.349 115 L HA 0.497 4.842 4.340 0.008 0.000 0.278 115 L C -0.913 175.851 176.870 -0.177 0.000 0.996 115 L CA -0.080 54.686 54.840 -0.124 0.000 0.825 115 L CB 1.044 43.052 42.059 -0.086 0.000 1.243 115 L HN 0.260 nan 8.230 nan 0.000 0.412 116 Y N 1.697 122.010 120.300 0.021 0.000 2.334 116 Y HA 0.236 4.791 4.550 0.008 0.000 0.325 116 Y C 1.860 177.790 175.900 0.049 0.000 1.308 116 Y CA 0.793 58.917 58.100 0.041 0.000 1.389 116 Y CB 1.383 39.864 38.460 0.036 0.000 1.328 116 Y HN 0.771 nan 8.280 nan 0.000 0.532 117 S N 0.382 116.220 115.700 0.230 0.000 2.419 117 S HA -0.217 4.257 4.470 0.008 0.000 0.235 117 S C 0.996 175.663 174.600 0.113 0.000 1.019 117 S CA 1.562 59.847 58.200 0.142 0.000 0.982 117 S CB -0.654 62.614 63.200 0.114 0.000 0.789 117 S HN 0.811 nan 8.310 nan 0.000 0.490 118 N N 1.099 119.873 118.700 0.123 0.000 2.362 118 N HA 0.278 5.022 4.740 0.008 0.000 0.211 118 N C 1.117 176.672 175.510 0.076 0.000 1.170 118 N CA 0.443 53.540 53.050 0.079 0.000 0.828 118 N CB -0.631 37.888 38.487 0.053 0.000 1.034 118 N HN 0.613 nan 8.380 nan 0.000 0.475 119 G N -0.250 108.605 108.800 0.091 0.000 2.155 119 G HA2 -0.293 3.672 3.960 0.008 0.000 0.257 119 G HA3 -0.293 3.672 3.960 0.008 0.000 0.257 119 G C -0.201 174.746 174.900 0.078 0.000 0.983 119 G CA 0.258 45.400 45.100 0.070 0.000 0.676 119 G HN 0.459 nan 8.290 nan 0.000 0.528 120 I N 0.605 121.246 120.570 0.118 0.000 2.353 120 I HA 0.414 4.588 4.170 0.008 0.000 0.293 120 I C 0.829 177.060 176.117 0.189 0.000 0.992 120 I CA -0.711 60.661 61.300 0.121 0.000 1.268 120 I CB 1.074 39.123 38.000 0.083 0.000 1.387 120 I HN 0.002 nan 8.210 nan 0.000 0.478 121 R N 4.048 124.621 120.500 0.123 0.000 2.338 121 R HA 0.448 4.793 4.340 0.008 0.000 0.317 121 R C -0.294 176.080 176.300 0.123 0.000 0.968 121 R CA -0.486 55.678 56.100 0.108 0.000 0.849 121 R CB 1.770 32.096 30.300 0.043 0.000 1.128 121 R HN 0.684 nan 8.270 nan 0.000 0.448 122 T N -1.242 113.409 114.554 0.162 0.000 2.940 122 T HA 0.353 4.708 4.350 0.008 0.000 0.288 122 T C -0.364 174.386 174.700 0.084 0.000 1.045 122 T CA -0.922 61.263 62.100 0.141 0.000 1.018 122 T CB 1.965 70.968 68.868 0.224 0.000 1.151 122 T HN 0.534 nan 8.240 nan 0.000 0.529 123 E N 0.633 120.878 120.200 0.075 0.000 2.145 123 E HA 0.399 4.753 4.350 0.008 0.000 0.270 123 E C -1.123 175.529 176.600 0.086 0.000 0.906 123 E CA -0.648 55.785 56.400 0.054 0.000 0.761 123 E CB 1.258 30.980 29.700 0.036 0.000 1.116 123 E HN 0.576 nan 8.360 nan 0.000 0.408 124 Q N 3.588 123.444 119.800 0.093 0.000 2.333 124 Q HA 0.236 4.581 4.340 0.008 0.000 0.267 124 Q C -1.391 174.712 176.000 0.171 0.000 1.012 124 Q CA -0.606 55.288 55.803 0.151 0.000 0.824 124 Q CB 1.487 30.337 28.738 0.187 0.000 1.290 124 Q HN 0.477 nan 8.270 nan 0.000 0.449 125 D N 3.279 123.802 120.400 0.205 0.000 2.304 125 D HA 0.268 4.912 4.640 0.008 0.000 0.250 125 D C -1.029 175.444 176.300 0.289 0.000 1.107 125 D CA 0.334 54.472 54.000 0.230 0.000 0.885 125 D CB 0.734 41.714 40.800 0.301 0.000 1.192 125 D HN 0.420 nan 8.370 nan 0.000 0.436 126 F N 2.343 122.300 119.950 0.010 0.000 2.581 126 F HA 0.339 4.870 4.527 0.007 0.000 0.311 126 F C -1.648 174.156 175.800 0.007 0.000 1.113 126 F CA -0.694 57.375 58.000 0.115 0.000 0.935 126 F CB 1.373 40.482 39.000 0.181 0.000 1.232 126 F HN 0.195 nan 8.300 nan 0.000 0.445 127 Y N 4.065 124.330 120.300 -0.060 0.000 2.462 127 Y HA 0.698 5.252 4.550 0.007 0.000 0.346 127 Y C -0.972 174.946 175.900 0.028 0.000 0.976 127 Y CA -1.163 56.985 58.100 0.080 0.000 1.044 127 Y CB 2.246 40.680 38.460 -0.044 0.000 1.230 127 Y HN 0.314 nan 8.280 nan 0.000 0.455 128 V N 4.823 124.968 119.914 0.384 0.000 2.444 128 V HA 0.633 4.758 4.120 0.008 0.000 0.294 128 V C -0.487 175.773 176.094 0.276 0.000 1.022 128 V CA -0.857 61.632 62.300 0.314 0.000 0.850 128 V CB 1.454 33.576 31.823 0.499 0.000 0.992 128 V HN 0.767 nan 8.190 nan 0.000 0.426 129 R N 4.407 125.008 120.500 0.169 0.000 2.799 129 R HA 0.720 5.065 4.340 0.008 0.000 0.270 129 R C -1.658 174.683 176.300 0.069 0.000 1.010 129 R CA -1.013 55.160 56.100 0.123 0.000 0.916 129 R CB 2.414 32.754 30.300 0.067 0.000 1.228 129 R HN 0.445 nan 8.270 nan 0.000 0.469 130 L N 3.109 124.340 121.223 0.013 0.000 2.307 130 L HA 0.609 4.954 4.340 0.008 0.000 0.284 130 L C 0.054 176.848 176.870 -0.126 0.000 1.023 130 L CA -0.821 53.979 54.840 -0.067 0.000 0.810 130 L CB 1.446 43.400 42.059 -0.175 0.000 1.231 130 L HN 0.541 nan 8.230 nan 0.000 0.423 131 I N -1.786 118.741 120.570 -0.072 0.000 2.910 131 I HA 0.508 4.683 4.170 0.008 0.000 0.310 131 I C -0.545 175.590 176.117 0.030 0.000 1.043 131 I CA -0.845 60.426 61.300 -0.049 0.000 1.053 131 I CB 2.144 40.134 38.000 -0.016 0.000 1.242 131 I HN 0.479 nan 8.210 nan 0.000 0.452 132 D N 2.295 122.727 120.400 0.055 0.000 2.350 132 D HA 0.030 4.674 4.640 0.008 0.000 0.249 132 D C 1.054 177.412 176.300 0.097 0.000 1.119 132 D CA 0.113 54.202 54.000 0.147 0.000 0.886 132 D CB 1.709 42.568 40.800 0.099 0.000 1.195 132 D HN 0.732 nan 8.370 nan 0.000 0.437 133 S N 3.227 118.986 115.700 0.099 0.000 2.555 133 S HA -0.077 4.398 4.470 0.008 0.000 0.230 133 S C 1.483 176.095 174.600 0.020 0.000 0.978 133 S CA 0.383 58.608 58.200 0.040 0.000 0.934 133 S CB 0.097 63.306 63.200 0.015 0.000 0.766 133 S HN 0.530 nan 8.310 nan 0.000 0.533 134 M N 1.297 120.912 119.600 0.025 0.000 2.971 134 M HA 0.120 4.605 4.480 0.008 0.000 0.238 134 M C 2.376 178.684 176.300 0.014 0.000 1.582 134 M CA 1.720 57.028 55.300 0.013 0.000 1.223 134 M CB -1.246 31.359 32.600 0.007 0.000 1.238 134 M HN 0.582 nan 8.290 nan 0.000 0.568 135 T N -2.086 112.481 114.554 0.021 0.000 3.085 135 T HA 0.011 4.366 4.350 0.008 0.000 0.263 135 T C 0.916 175.623 174.700 0.012 0.000 1.127 135 T CA 0.552 62.661 62.100 0.015 0.000 1.103 135 T CB 0.006 68.885 68.868 0.017 0.000 0.921 135 T HN 0.242 nan 8.240 nan 0.000 0.510 136 K N 0.208 120.617 120.400 0.015 0.000 3.363 136 K HA -0.145 4.179 4.320 0.008 0.000 0.313 136 K C -0.167 176.432 176.600 -0.002 0.000 1.259 136 K CA 0.857 57.148 56.287 0.008 0.000 0.942 136 K CB -1.736 30.767 32.500 0.005 0.000 1.229 136 K HN 0.604 nan 8.250 nan 0.000 0.440 137 Q N 0.096 119.895 119.800 -0.001 0.000 2.299 137 Q HA 0.463 4.807 4.340 0.008 0.000 0.246 137 Q C 0.412 176.394 176.000 -0.030 0.000 0.935 137 Q CA 0.162 55.957 55.803 -0.013 0.000 0.887 137 Q CB 0.997 29.730 28.738 -0.008 0.000 1.223 137 Q HN 0.287 nan 8.270 nan 0.000 0.439 138 A N 3.264 126.059 122.820 -0.041 0.000 2.567 138 A HA 0.067 4.392 4.320 0.008 0.000 0.240 138 A C 0.283 177.812 177.584 -0.091 0.000 1.053 138 A CA -0.228 51.771 52.037 -0.063 0.000 0.755 138 A CB -0.059 18.912 19.000 -0.048 0.000 0.978 138 A HN 0.551 nan 8.150 nan 0.000 0.507 139 I N 3.080 123.546 120.570 -0.174 0.000 2.556 139 I HA 0.091 4.265 4.170 0.008 0.000 0.284 139 I C 0.210 176.240 176.117 -0.146 0.000 1.114 139 I CA 0.234 61.377 61.300 -0.261 0.000 1.418 139 I CB 0.745 38.341 38.000 -0.674 0.000 1.394 139 I HN 0.274 nan 8.210 nan 0.000 0.552 140 V N 8.054 127.915 119.914 -0.088 0.000 2.370 140 V HA 0.133 4.258 4.120 0.008 0.000 0.283 140 V C -0.092 176.002 176.094 -0.001 0.000 1.023 140 V CA -0.881 61.407 62.300 -0.019 0.000 0.857 140 V CB 1.161 32.981 31.823 -0.005 0.000 0.985 140 V HN 0.543 nan 8.190 nan 0.000 0.443 141 Y N 4.222 124.487 120.300 -0.058 0.000 2.802 141 Y HA -0.023 4.531 4.550 0.007 0.000 0.333 141 Y C 1.046 176.933 175.900 -0.022 0.000 1.244 141 Y CA 0.868 58.945 58.100 -0.039 0.000 1.558 141 Y CB 0.381 38.816 38.460 -0.041 0.000 1.233 141 Y HN 0.769 nan 8.280 nan 0.000 0.547 142 E N 3.756 123.590 120.200 -0.611 0.000 2.714 142 E HA 0.189 4.544 4.350 0.008 0.000 0.219 142 E C 0.710 177.008 176.600 -0.504 0.000 0.979 142 E CA -0.159 56.017 56.400 -0.372 0.000 1.092 142 E CB 0.394 29.981 29.700 -0.189 0.000 1.049 142 E HN 0.925 nan 8.360 nan 0.000 0.487 143 G N 0.729 108.837 108.800 -1.154 0.000 2.611 143 G HA2 0.164 4.128 3.960 0.008 0.000 0.273 143 G HA3 0.164 4.128 3.960 0.008 0.000 0.273 143 G C -0.227 174.606 174.900 -0.112 0.000 1.305 143 G CA -0.186 44.542 45.100 -0.620 0.000 1.010 143 G HN 0.043 nan 8.290 nan 0.000 0.509 144 Q N -0.218 119.601 119.800 0.033 0.000 2.290 144 Q HA 0.389 4.733 4.340 0.008 0.000 0.269 144 Q C -1.787 174.285 176.000 0.120 0.000 1.016 144 Q CA -0.442 55.414 55.803 0.088 0.000 0.754 144 Q CB 2.517 31.275 28.738 0.035 0.000 1.247 144 Q HN 0.417 nan 8.270 nan 0.000 0.451 145 D N 1.549 122.028 120.400 0.132 0.000 2.764 145 D HA 0.125 4.769 4.640 0.008 0.000 0.227 145 D C -0.184 176.143 176.300 0.044 0.000 1.347 145 D CA -0.304 53.751 54.000 0.090 0.000 0.953 145 D CB 1.506 42.374 40.800 0.114 0.000 1.476 145 D HN 0.382 nan 8.370 nan 0.000 0.585 146 K N 1.010 121.427 120.400 0.028 0.000 2.459 146 K HA 0.006 4.331 4.320 0.008 0.000 0.193 146 K C 0.727 177.328 176.600 0.001 0.000 1.030 146 K CA -0.032 56.264 56.287 0.014 0.000 1.026 146 K CB 0.255 32.764 32.500 0.015 0.000 0.809 146 K HN 0.097 nan 8.250 nan 0.000 0.504 147 N N 2.452 121.150 118.700 -0.004 0.000 2.415 147 N HA 0.038 4.783 4.740 0.008 0.000 0.246 147 N C -1.905 173.576 175.510 -0.049 0.000 1.078 147 N CA -2.091 50.947 53.050 -0.020 0.000 0.942 147 N CB 1.197 39.673 38.487 -0.018 0.000 1.140 147 N HN -0.090 nan 8.380 nan 0.000 0.501 148 P HA -0.022 nan 4.420 nan 0.000 0.233 148 P C 0.457 177.675 177.300 -0.137 0.000 1.167 148 P CA 0.726 63.773 63.100 -0.088 0.000 0.770 148 P CB 0.571 32.236 31.700 -0.058 0.000 0.837 149 E N -0.628 119.504 120.200 -0.114 0.000 2.347 149 E HA 0.004 4.359 4.350 0.008 0.000 0.196 149 E C 1.653 178.131 176.600 -0.204 0.000 1.008 149 E CA 0.818 57.130 56.400 -0.146 0.000 0.852 149 E CB -0.225 29.428 29.700 -0.078 0.000 0.783 149 E HN 0.327 nan 8.360 nan 0.000 0.505 150 M N -0.574 118.921 119.600 -0.176 0.000 2.502 150 M HA 0.025 4.509 4.480 0.008 0.000 0.243 150 M C 0.790 176.887 176.300 -0.340 0.000 1.130 150 M CA 0.211 55.406 55.300 -0.175 0.000 1.055 150 M CB -0.218 32.340 32.600 -0.070 0.000 1.457 150 M HN -0.039 nan 8.290 nan 0.000 0.488 151 C N 3.104 122.103 119.300 -0.502 0.000 3.247 151 C HA 0.352 4.817 4.460 0.008 0.000 0.573 151 C C 0.760 175.063 174.990 -1.145 0.000 1.106 151 C CA -0.457 57.895 59.018 -1.111 0.000 1.209 151 C CB -1.932 25.431 27.740 -0.628 0.000 1.460 151 C HN 0.343 nan 8.230 nan 0.000 0.634 152 R N -0.215 119.739 120.500 -0.909 0.000 2.739 152 R HA 0.379 4.724 4.340 0.008 0.000 0.271 152 R C 0.253 176.509 176.300 -0.072 0.000 1.010 152 R CA -0.841 55.004 56.100 -0.425 0.000 0.897 152 R CB 1.233 31.302 30.300 -0.386 0.000 1.236 152 R HN -0.003 nan 8.270 nan 0.000 0.466 153 V N 1.180 121.131 119.914 0.063 0.000 2.453 153 V HA -0.009 4.116 4.120 0.008 0.000 0.247 153 V C 0.764 176.932 176.094 0.125 0.000 1.048 153 V CA 1.311 63.684 62.300 0.121 0.000 1.049 153 V CB -0.227 31.621 31.823 0.041 0.000 0.672 153 V HN 0.424 nan 8.190 nan 0.000 0.457 154 L N 0.251 121.555 121.223 0.134 0.000 2.362 154 L HA 0.600 4.944 4.340 0.008 0.000 0.271 154 L C -0.952 176.044 176.870 0.211 0.000 1.002 154 L CA -0.294 54.682 54.840 0.227 0.000 0.818 154 L CB 2.048 44.302 42.059 0.324 0.000 1.298 154 L HN 0.076 nan 8.230 nan 0.000 0.420 155 L N 1.312 122.672 121.223 0.228 0.000 2.393 155 L HA 0.671 5.016 4.340 0.008 0.000 0.260 155 L C -0.318 176.741 176.870 0.314 0.000 1.002 155 L CA -0.630 54.347 54.840 0.228 0.000 0.818 155 L CB 2.714 44.811 42.059 0.064 0.000 1.369 155 L HN 0.609 nan 8.230 nan 0.000 0.412 156 T N -4.366 110.382 114.554 0.323 0.000 2.912 156 T HA 0.287 4.642 4.350 0.008 0.000 0.288 156 T C 0.472 175.323 174.700 0.252 0.000 1.030 156 T CA -0.542 61.692 62.100 0.223 0.000 1.020 156 T CB 1.854 70.598 68.868 -0.207 0.000 1.056 156 T HN 0.734 nan 8.240 nan 0.000 0.480 157 H N 0.899 120.078 119.070 0.182 0.000 2.363 157 H HA 0.056 4.616 4.556 0.007 0.000 0.301 157 H C 1.782 177.116 175.328 0.009 0.000 1.074 157 H CA 2.041 58.164 56.048 0.125 0.000 1.354 157 H CB -0.032 29.602 29.762 -0.213 0.000 1.397 157 H HN 0.819 nan 8.280 nan 0.000 0.516 158 E N -0.205 119.856 120.200 -0.232 0.000 2.097 158 E HA -0.188 4.167 4.350 0.008 0.000 0.196 158 E C 2.064 178.523 176.600 -0.234 0.000 1.000 158 E CA 1.263 57.501 56.400 -0.270 0.000 0.804 158 E CB -0.158 29.451 29.700 -0.152 0.000 0.740 158 E HN 0.452 nan 8.360 nan 0.000 0.454 159 I N 0.393 120.878 120.570 -0.143 0.000 2.361 159 I HA -0.227 3.948 4.170 0.008 0.000 0.251 159 I C 1.858 177.948 176.117 -0.045 0.000 1.133 159 I CA 1.525 62.808 61.300 -0.028 0.000 1.413 159 I CB 0.086 38.170 38.000 0.140 0.000 1.073 159 I HN 0.110 nan 8.210 nan 0.000 0.424 160 M N -1.537 118.004 119.600 -0.099 0.000 2.382 160 M HA 0.127 4.612 4.480 0.008 0.000 0.247 160 M C 0.680 176.905 176.300 -0.124 0.000 1.104 160 M CA -0.098 55.154 55.300 -0.079 0.000 1.030 160 M CB 0.150 32.731 32.600 -0.031 0.000 1.424 160 M HN 0.193 nan 8.290 nan 0.000 0.486 161 C N 2.253 121.395 119.300 -0.263 0.000 2.482 161 C HA 0.187 4.651 4.460 0.008 0.000 0.378 161 C C 2.106 177.030 174.990 -0.109 0.000 1.284 161 C CA -0.025 58.849 59.018 -0.241 0.000 1.826 161 C CB 0.088 27.521 27.740 -0.513 0.000 2.473 161 C HN 0.685 nan 8.230 nan 0.000 0.562 162 S N 5.337 121.008 115.700 -0.049 0.000 2.383 162 S HA -0.186 4.289 4.470 0.008 0.000 0.229 162 S C 1.872 176.459 174.600 -0.022 0.000 1.030 162 S CA 1.236 59.420 58.200 -0.026 0.000 1.002 162 S CB -0.296 62.899 63.200 -0.009 0.000 0.829 162 S HN 0.913 nan 8.310 nan 0.000 0.467 163 R N 0.007 120.499 120.500 -0.013 0.000 2.073 163 R HA 0.092 4.436 4.340 0.008 0.000 0.229 163 R C 2.582 178.873 176.300 -0.015 0.000 1.120 163 R CA 1.481 57.578 56.100 -0.006 0.000 0.967 163 R CB -0.800 29.506 30.300 0.011 0.000 0.862 163 R HN 0.471 nan 8.270 nan 0.000 0.436 164 C N -0.331 118.951 119.300 -0.029 0.000 2.466 164 C HA -0.074 4.390 4.460 0.008 0.000 0.278 164 C C 2.874 177.837 174.990 -0.045 0.000 1.288 164 C CA 0.046 59.040 59.018 -0.040 0.000 1.722 164 C CB -0.712 26.986 27.740 -0.071 0.000 2.017 164 C HN 0.627 nan 8.230 nan 0.000 0.488 165 C N 1.045 120.314 119.300 -0.052 0.000 2.413 165 C HA -0.145 4.320 4.460 0.008 0.000 0.276 165 C C 2.051 177.030 174.990 -0.018 0.000 1.248 165 C CA 1.410 60.409 59.018 -0.030 0.000 1.742 165 C CB -1.370 26.354 27.740 -0.027 0.000 2.017 165 C HN 0.591 nan 8.230 nan 0.000 0.481 166 D N 0.581 120.970 120.400 -0.017 0.000 2.378 166 D HA -0.034 4.610 4.640 0.008 0.000 0.222 166 D C 0.871 177.164 176.300 -0.013 0.000 0.980 166 D CA 0.556 54.548 54.000 -0.012 0.000 0.907 166 D CB -0.307 40.486 40.800 -0.011 0.000 0.899 166 D HN 0.511 nan 8.370 nan 0.000 0.527 167 K N 0.118 120.508 120.400 -0.016 0.000 3.125 167 K HA -0.168 4.157 4.320 0.008 0.000 0.268 167 K C -0.278 176.313 176.600 -0.017 0.000 1.078 167 K CA 0.635 56.912 56.287 -0.016 0.000 0.775 167 K CB -1.395 31.097 32.500 -0.014 0.000 1.253 167 K HN 0.264 nan 8.250 nan 0.000 0.486 168 K N 0.631 121.022 120.400 -0.016 0.000 2.139 168 K HA 0.360 4.685 4.320 0.008 0.000 0.243 168 K C 0.635 177.224 176.600 -0.018 0.000 0.983 168 K CA -0.701 55.577 56.287 -0.016 0.000 0.890 168 K CB 1.163 33.655 32.500 -0.012 0.000 1.090 168 K HN -0.040 nan 8.250 nan 0.000 0.445 169 S N 0.223 115.910 115.700 -0.022 0.000 2.573 169 S HA 0.047 4.521 4.470 0.008 0.000 0.277 169 S C -0.106 174.478 174.600 -0.026 0.000 1.346 169 S CA -0.374 57.809 58.200 -0.029 0.000 1.034 169 S CB 0.226 63.406 63.200 -0.033 0.000 0.879 169 S HN 0.647 nan 8.310 nan 0.000 0.528 170 C N 2.304 121.581 119.300 -0.037 0.000 2.928 170 C HA 0.540 5.005 4.460 0.008 0.000 0.396 170 C C 1.414 176.353 174.990 -0.086 0.000 1.052 170 C CA -0.442 58.556 59.018 -0.034 0.000 1.251 170 C CB -0.039 27.714 27.740 0.021 0.000 1.684 170 C HN 1.020 nan 8.230 nan 0.000 0.501 171 G N 3.486 112.229 108.800 -0.095 0.000 2.432 171 G HA2 -0.202 3.763 3.960 0.008 0.000 0.219 171 G HA3 -0.202 3.763 3.960 0.008 0.000 0.219 171 G C 1.151 175.922 174.900 -0.215 0.000 1.135 171 G CA 1.431 46.451 45.100 -0.133 0.000 0.767 171 G HN 0.867 nan 8.290 nan 0.000 0.550 172 N N -0.119 118.422 118.700 -0.264 0.000 2.244 172 N HA -0.055 4.689 4.740 0.008 0.000 0.183 172 N C 2.140 177.271 175.510 -0.632 0.000 1.016 172 N CA 0.872 53.613 53.050 -0.516 0.000 0.866 172 N CB -0.156 37.913 38.487 -0.697 0.000 0.980 172 N HN 0.329 nan 8.380 nan 0.000 0.430 173 R N 1.433 121.710 120.500 -0.372 0.000 2.092 173 R HA -0.000 4.344 4.340 0.008 0.000 0.231 173 R C 1.344 177.465 176.300 -0.298 0.000 1.119 173 R CA 1.484 57.428 56.100 -0.260 0.000 0.970 173 R CB -0.150 30.098 30.300 -0.085 0.000 0.864 173 R HN 0.341 nan 8.270 nan 0.000 0.440 174 N N -0.042 118.502 118.700 -0.260 0.000 2.149 174 N HA -0.158 4.587 4.740 0.008 0.000 0.188 174 N C 1.389 176.693 175.510 -0.343 0.000 1.019 174 N CA 1.151 54.052 53.050 -0.247 0.000 0.857 174 N CB 0.009 38.383 38.487 -0.187 0.000 0.997 174 N HN 0.261 nan 8.380 nan 0.000 0.426 175 E N 0.077 120.030 120.200 -0.412 0.000 2.060 175 E HA -0.026 4.328 4.350 0.008 0.000 0.189 175 E C 0.930 177.016 176.600 -0.856 0.000 0.974 175 E CA 1.106 57.209 56.400 -0.495 0.000 0.808 175 E CB 0.038 29.508 29.700 -0.384 0.000 0.768 175 E HN 0.396 nan 8.360 nan 0.000 0.453 176 T N 0.221 114.235 114.554 -0.900 0.000 3.504 176 T HA 0.322 4.677 4.350 0.008 0.000 0.286 176 T C -2.657 171.590 174.700 -0.755 0.000 1.530 176 T CA -1.844 59.540 62.100 -1.192 0.000 1.652 176 T CB 1.234 69.554 68.868 -0.913 0.000 0.895 176 T HN -0.174 nan 8.240 nan 0.000 0.674 177 P HA 0.272 nan 4.420 nan 0.000 0.274 177 P C 0.651 177.880 177.300 -0.118 0.000 1.260 177 P CA -0.260 62.666 63.100 -0.292 0.000 0.793 177 P CB 0.999 32.547 31.700 -0.254 0.000 1.048 178 S N -1.184 114.470 115.700 -0.076 0.000 2.371 178 S HA -0.004 4.471 4.470 0.008 0.000 0.219 178 S C 0.358 175.037 174.600 0.131 0.000 1.040 178 S CA 0.558 58.731 58.200 -0.044 0.000 0.958 178 S CB -0.463 62.573 63.200 -0.274 0.000 0.860 178 S HN 0.568 nan 8.310 nan 0.000 0.487 179 D N 3.334 123.785 120.400 0.085 0.000 2.425 179 D HA 0.190 4.835 4.640 0.008 0.000 0.247 179 D C -2.647 173.593 176.300 -0.100 0.000 1.147 179 D CA -0.903 53.144 54.000 0.078 0.000 0.879 179 D CB 0.291 41.099 40.800 0.015 0.000 1.179 179 D HN 0.130 nan 8.370 nan 0.000 0.456 180 P HA 0.020 nan 4.420 nan 0.000 0.271 180 P C -0.228 176.834 177.300 -0.396 0.000 1.216 180 P CA -0.347 62.371 63.100 -0.637 0.000 0.776 180 P CB 0.740 31.578 31.700 -1.436 0.000 0.881 181 V N 5.078 124.823 119.914 -0.281 0.000 2.488 181 V HA 0.147 4.272 4.120 0.008 0.000 0.277 181 V C 0.693 176.687 176.094 -0.167 0.000 1.046 181 V CA -0.179 62.028 62.300 -0.156 0.000 0.986 181 V CB 0.213 32.022 31.823 -0.025 0.000 0.989 181 V HN 0.389 nan 8.190 nan 0.000 0.475 182 I N 6.490 126.974 120.570 -0.144 0.000 2.441 182 I HA 0.375 4.549 4.170 0.008 0.000 0.287 182 I C -0.182 175.904 176.117 -0.051 0.000 1.049 182 I CA 0.127 61.358 61.300 -0.115 0.000 1.381 182 I CB 0.669 38.585 38.000 -0.140 0.000 1.409 182 I HN 0.430 nan 8.210 nan 0.000 0.523 183 I N 4.743 125.328 120.570 0.025 0.000 2.545 183 I HA 0.252 4.426 4.170 0.008 0.000 0.292 183 I C -0.270 175.965 176.117 0.197 0.000 1.040 183 I CA -0.788 60.551 61.300 0.065 0.000 1.068 183 I CB 1.761 39.782 38.000 0.034 0.000 1.251 183 I HN 0.550 nan 8.210 nan 0.000 0.424 184 D N 5.271 125.747 120.400 0.126 0.000 2.713 184 D HA -0.236 4.408 4.640 0.008 0.000 0.231 184 D C 1.090 177.511 176.300 0.202 0.000 1.173 184 D CA 1.003 55.118 54.000 0.192 0.000 0.628 184 D CB -0.470 40.470 40.800 0.234 0.000 1.033 184 D HN 0.780 nan 8.370 nan 0.000 0.419 185 R N -2.985 117.493 120.500 -0.037 0.000 3.928 185 R HA -0.297 4.047 4.340 0.008 0.000 0.417 185 R C 1.044 176.919 176.300 -0.708 0.000 0.647 185 R CA 2.090 57.949 56.100 -0.402 0.000 1.610 185 R CB -1.539 28.428 30.300 -0.555 0.000 2.164 185 R HN 0.319 nan 8.270 nan 0.000 0.406 186 F N -0.914 118.938 119.950 -0.164 0.000 2.706 186 F HA 0.382 4.913 4.527 0.007 0.000 0.313 186 F C 0.046 175.373 175.800 -0.789 0.000 1.096 186 F CA -0.236 57.444 58.000 -0.534 0.000 1.219 186 F CB 0.765 39.352 39.000 -0.689 0.000 1.051 186 F HN -0.180 nan 8.300 nan 0.000 0.568 187 F N 0.679 120.639 119.950 0.017 0.000 2.532 187 F HA 0.656 5.187 4.527 0.008 0.000 0.321 187 F C -0.716 175.042 175.800 -0.071 0.000 1.089 187 F CA -1.360 56.643 58.000 0.004 0.000 0.926 187 F CB 1.479 40.503 39.000 0.040 0.000 1.168 187 F HN -0.416 nan 8.300 nan 0.000 0.459 188 L N 2.927 124.202 121.223 0.086 0.000 2.341 188 L HA 0.499 4.844 4.340 0.008 0.000 0.278 188 L C -0.348 176.482 176.870 -0.065 0.000 1.005 188 L CA -0.593 54.193 54.840 -0.090 0.000 0.818 188 L CB 1.699 43.622 42.059 -0.227 0.000 1.259 188 L HN 0.505 nan 8.230 nan 0.000 0.418 189 K N 2.120 122.391 120.400 -0.216 0.000 2.159 189 K HA 0.637 4.961 4.320 0.008 0.000 0.266 189 K C -1.472 174.783 176.600 -0.574 0.000 0.975 189 K CA -0.512 55.601 56.287 -0.290 0.000 0.865 189 K CB 1.042 33.404 32.500 -0.231 0.000 1.087 189 K HN 0.296 nan 8.250 nan 0.000 0.446 190 F N 2.800 122.251 119.950 -0.830 0.000 2.508 190 F HA 0.442 4.974 4.527 0.007 0.000 0.325 190 F C -0.545 174.764 175.800 -0.818 0.000 1.090 190 F CA -0.693 56.857 58.000 -0.750 0.000 0.945 190 F CB 1.126 39.500 39.000 -1.043 0.000 1.156 190 F HN 0.315 nan 8.300 nan 0.000 0.463 191 F N 4.589 124.491 119.950 -0.080 0.000 2.445 191 F HA 0.570 5.101 4.527 0.007 0.000 0.348 191 F C -0.844 175.002 175.800 0.077 0.000 1.125 191 F CA -0.719 57.254 58.000 -0.045 0.000 0.983 191 F CB 1.008 39.955 39.000 -0.089 0.000 1.198 191 F HN 0.035 nan 8.300 nan 0.000 0.436 192 L N 2.260 123.499 121.223 0.026 0.000 2.257 192 L HA 0.602 4.947 4.340 0.008 0.000 0.257 192 L C -0.631 176.239 176.870 -0.001 0.000 1.033 192 L CA -1.247 53.649 54.840 0.093 0.000 0.835 192 L CB 2.115 44.201 42.059 0.045 0.000 1.398 192 L HN 0.429 nan 8.230 nan 0.000 0.429 193 K N 0.090 120.508 120.400 0.030 0.000 2.471 193 K HA 0.385 4.709 4.320 0.008 0.000 0.252 193 K C -1.225 175.485 176.600 0.184 0.000 0.938 193 K CA -0.346 55.878 56.287 -0.105 0.000 0.796 193 K CB 2.058 34.132 32.500 -0.709 0.000 1.161 193 K HN 0.716 nan 8.250 nan 0.000 0.425 194 C N 3.103 122.588 119.300 0.309 0.000 2.466 194 C HA 0.464 4.928 4.460 0.008 0.000 0.379 194 C C 0.366 175.419 174.990 0.106 0.000 1.251 194 C CA -0.211 58.942 59.018 0.224 0.000 2.263 194 C CB -0.023 27.820 27.740 0.172 0.000 2.511 194 C HN 0.971 nan 8.230 nan 0.000 0.573 195 N N 2.272 121.047 118.700 0.125 0.000 2.598 195 N HA 0.251 4.995 4.740 0.008 0.000 0.295 195 N C -1.217 174.398 175.510 0.176 0.000 1.729 195 N CA 0.051 53.178 53.050 0.127 0.000 0.877 195 N CB 0.176 38.741 38.487 0.131 0.000 1.405 195 N HN 0.792 nan 8.380 nan 0.000 0.491 196 Q N 0.692 120.574 119.800 0.137 0.000 2.350 196 Q HA 0.412 4.756 4.340 0.008 0.000 0.255 196 Q C -1.313 174.794 176.000 0.180 0.000 0.951 196 Q CA -0.486 55.378 55.803 0.101 0.000 0.751 196 Q CB 0.357 29.138 28.738 0.072 0.000 1.296 196 Q HN 0.184 nan 8.270 nan 0.000 0.453 197 N N 1.418 120.155 118.700 0.061 0.000 2.305 197 N HA -0.024 4.721 4.740 0.008 0.000 0.232 197 N C 0.559 176.124 175.510 0.091 0.000 1.274 197 N CA 0.335 53.387 53.050 0.003 0.000 0.870 197 N CB 0.475 38.944 38.487 -0.030 0.000 1.105 197 N HN 0.709 nan 8.380 nan 0.000 0.436 198 C N 0.063 119.300 119.300 -0.104 0.000 2.486 198 C HA 0.081 4.546 4.460 0.008 0.000 0.279 198 C C 0.958 175.980 174.990 0.053 0.000 1.302 198 C CA 0.088 59.026 59.018 -0.133 0.000 1.720 198 C CB -0.804 26.782 27.740 -0.256 0.000 2.030 198 C HN 0.503 nan 8.230 nan 0.000 0.490 199 L N 1.306 122.572 121.223 0.071 0.000 2.312 199 L HA 0.229 4.574 4.340 0.008 0.000 0.281 199 L C 1.040 177.934 176.870 0.040 0.000 1.070 199 L CA -0.022 54.862 54.840 0.073 0.000 0.805 199 L CB 0.799 42.922 42.059 0.108 0.000 1.174 199 L HN 0.163 nan 8.230 nan 0.000 0.434 200 K N 1.433 121.850 120.400 0.029 0.000 2.379 200 K HA 0.096 4.420 4.320 0.008 0.000 0.194 200 K C -0.217 176.384 176.600 0.002 0.000 1.031 200 K CA 0.209 56.501 56.287 0.008 0.000 1.037 200 K CB 0.242 32.743 32.500 0.002 0.000 0.824 200 K HN 0.665 nan 8.250 nan 0.000 0.516 201 N N -0.211 118.496 118.700 0.012 0.000 2.455 201 N HA 0.312 5.057 4.740 0.008 0.000 0.278 201 N C -1.012 174.508 175.510 0.017 0.000 1.291 201 N CA -0.770 52.286 53.050 0.010 0.000 0.780 201 N CB 0.942 39.434 38.487 0.008 0.000 1.520 201 N HN -0.157 nan 8.380 nan 0.000 0.486 202 A N -0.519 122.310 122.820 0.014 0.000 2.346 202 A HA 0.733 5.057 4.320 0.008 0.000 0.252 202 A C 0.911 178.506 177.584 0.018 0.000 1.089 202 A CA 0.657 52.704 52.037 0.018 0.000 0.797 202 A CB -0.797 18.212 19.000 0.015 0.000 1.047 202 A HN 1.606 nan 8.150 nan 0.000 0.494 203 G N -0.039 108.773 108.800 0.020 0.000 2.381 203 G HA2 -0.033 3.931 3.960 0.008 0.000 0.672 203 G HA3 -0.033 3.931 3.960 0.008 0.000 0.672 203 G C -0.631 174.281 174.900 0.020 0.000 1.324 203 G CA -0.342 44.768 45.100 0.017 0.000 0.975 203 G HN 1.003 nan 8.290 nan 0.000 0.593 204 N N 1.504 120.212 118.700 0.012 0.000 2.452 204 N HA 0.347 5.092 4.740 0.008 0.000 0.266 204 N C -1.925 173.589 175.510 0.006 0.000 1.175 204 N CA -0.626 52.429 53.050 0.009 0.000 0.945 204 N CB 0.764 39.251 38.487 0.001 0.000 1.063 204 N HN 0.443 nan 8.380 nan 0.000 0.472 205 P HA 0.243 nan 4.420 nan 0.000 0.293 205 P C -0.074 177.210 177.300 -0.028 0.000 1.313 205 P CA -0.285 62.812 63.100 -0.005 0.000 0.787 205 P CB 1.300 33.000 31.700 -0.000 0.000 0.910 206 R N 1.691 122.175 120.500 -0.026 0.000 2.191 206 R HA 0.161 4.506 4.340 0.008 0.000 0.196 206 R C -0.292 175.983 176.300 -0.042 0.000 0.991 206 R CA 0.051 56.130 56.100 -0.035 0.000 1.075 206 R CB -0.042 30.244 30.300 -0.025 0.000 1.040 206 R HN 0.169 nan 8.270 nan 0.000 0.526 207 D N 2.416 122.798 120.400 -0.031 0.000 2.619 207 D HA 0.077 4.722 4.640 0.008 0.000 0.224 207 D C -0.382 175.895 176.300 -0.039 0.000 1.133 207 D CA -0.054 53.928 54.000 -0.029 0.000 1.017 207 D CB 0.647 41.439 40.800 -0.013 0.000 1.077 207 D HN 0.128 nan 8.370 nan 0.000 0.503 208 M N 1.627 121.182 119.600 -0.075 0.000 2.232 208 M HA 0.124 4.608 4.480 0.008 0.000 0.321 208 M C 0.027 176.274 176.300 -0.088 0.000 1.101 208 M CA 0.168 55.394 55.300 -0.122 0.000 1.181 208 M CB 0.667 33.141 32.600 -0.210 0.000 1.432 208 M HN 0.156 nan 8.290 nan 0.000 0.457 209 R N 2.438 122.881 120.500 -0.095 0.000 2.626 209 R HA 0.668 5.012 4.340 0.008 0.000 0.274 209 R C -1.592 174.623 176.300 -0.142 0.000 1.031 209 R CA -0.690 55.372 56.100 -0.063 0.000 0.898 209 R CB 1.453 31.762 30.300 0.016 0.000 1.222 209 R HN 0.847 nan 8.270 nan 0.000 0.455 210 R N 2.530 122.953 120.500 -0.128 0.000 2.837 210 R HA 0.512 4.856 4.340 0.008 0.000 0.271 210 R C -1.050 175.211 176.300 -0.066 0.000 0.993 210 R CA -0.792 55.184 56.100 -0.208 0.000 0.931 210 R CB 1.281 31.509 30.300 -0.120 0.000 1.206 210 R HN 0.258 nan 8.270 nan 0.000 0.474 211 F N 0.274 120.217 119.950 -0.012 0.000 2.518 211 F HA 0.477 5.008 4.527 0.007 0.000 0.338 211 F C 0.241 175.992 175.800 -0.083 0.000 1.065 211 F CA -1.050 56.922 58.000 -0.046 0.000 1.012 211 F CB 0.966 39.932 39.000 -0.057 0.000 1.297 211 F HN 0.203 nan 8.300 nan 0.000 0.489 212 Q N 0.037 119.916 119.800 0.132 0.000 2.389 212 Q HA 0.558 4.903 4.340 0.008 0.000 0.277 212 Q C -1.581 174.400 176.000 -0.032 0.000 1.082 212 Q CA -1.141 54.652 55.803 -0.016 0.000 0.810 212 Q CB 2.996 31.708 28.738 -0.043 0.000 1.374 212 Q HN 0.309 nan 8.270 nan 0.000 0.422 213 V N 2.201 122.045 119.914 -0.118 0.000 2.470 213 V HA 0.142 4.266 4.120 0.008 0.000 0.276 213 V C 0.038 176.127 176.094 -0.009 0.000 1.040 213 V CA -0.382 61.874 62.300 -0.074 0.000 1.008 213 V CB 0.688 32.383 31.823 -0.213 0.000 0.990 213 V HN 0.488 nan 8.190 nan 0.000 0.477 214 V N 5.901 125.824 119.914 0.015 0.000 2.481 214 V HA 0.474 4.599 4.120 0.008 0.000 0.286 214 V C 0.091 176.180 176.094 -0.009 0.000 1.042 214 V CA -0.547 61.763 62.300 0.016 0.000 0.928 214 V CB 1.570 33.386 31.823 -0.011 0.000 0.986 214 V HN 0.572 nan 8.190 nan 0.000 0.462 215 V N 4.132 124.017 119.914 -0.049 0.000 2.628 215 V HA 0.876 5.001 4.120 0.008 0.000 0.306 215 V C 0.024 175.955 176.094 -0.272 0.000 1.045 215 V CA 0.017 62.197 62.300 -0.199 0.000 0.905 215 V CB 1.990 33.687 31.823 -0.209 0.000 0.997 215 V HN 1.179 nan 8.190 nan 0.000 0.436 216 S N 1.328 116.778 115.700 -0.418 0.000 2.611 216 S HA 0.318 4.793 4.470 0.008 0.000 0.268 216 S C 0.240 174.699 174.600 -0.234 0.000 1.156 216 S CA 0.088 58.113 58.200 -0.292 0.000 0.817 216 S CB 1.687 64.781 63.200 -0.176 0.000 1.122 216 S HN 0.894 nan 8.310 nan 0.000 0.466 217 T N -1.200 113.319 114.554 -0.059 0.000 3.107 217 T HA 0.368 4.723 4.350 0.008 0.000 0.249 217 T C 0.756 175.600 174.700 0.240 0.000 1.096 217 T CA 0.749 62.924 62.100 0.124 0.000 1.012 217 T CB -0.856 68.085 68.868 0.121 0.000 0.977 217 T HN 1.258 nan 8.240 nan 0.000 0.527 218 T N -2.205 112.363 114.554 0.023 0.000 2.896 218 T HA 0.573 4.927 4.350 0.008 0.000 0.297 218 T C 0.997 175.184 174.700 -0.854 0.000 1.108 218 T CA -0.665 61.236 62.100 -0.332 0.000 1.004 218 T CB 1.803 70.559 68.868 -0.187 0.000 1.159 218 T HN -0.209 nan 8.240 nan 0.000 0.499 219 V N 0.839 120.046 119.914 -1.177 0.000 2.407 219 V HA -0.074 4.050 4.120 0.008 0.000 0.248 219 V C 1.376 177.247 176.094 -0.372 0.000 1.055 219 V CA 1.644 63.457 62.300 -0.812 0.000 1.049 219 V CB -1.027 30.462 31.823 -0.557 0.000 0.662 219 V HN 0.946 nan 8.190 nan 0.000 0.455 220 N N 0.338 118.869 118.700 -0.282 0.000 2.431 220 N HA 0.124 4.869 4.740 0.008 0.000 0.265 220 N C 0.251 175.681 175.510 -0.133 0.000 1.184 220 N CA 0.345 53.298 53.050 -0.161 0.000 0.943 220 N CB 1.267 39.685 38.487 -0.116 0.000 1.080 220 N HN 0.174 nan 8.380 nan 0.000 0.477 221 V N -0.504 119.350 119.914 -0.100 0.000 3.176 221 V HA 0.359 4.484 4.120 0.008 0.000 0.332 221 V C 0.228 176.294 176.094 -0.046 0.000 1.414 221 V CA -0.103 62.151 62.300 -0.076 0.000 1.133 221 V CB 0.515 32.296 31.823 -0.070 0.000 1.088 221 V HN 0.460 nan 8.190 nan 0.000 0.473 222 D N 1.586 121.963 120.400 -0.038 0.000 2.354 222 D HA 0.233 4.877 4.640 0.008 0.000 0.209 222 D C 1.302 177.600 176.300 -0.004 0.000 1.015 222 D CA 1.280 55.268 54.000 -0.020 0.000 0.867 222 D CB 1.331 42.119 40.800 -0.021 0.000 0.933 222 D HN 0.627 nan 8.370 nan 0.000 0.520 223 G N -1.018 107.782 108.800 0.001 0.000 3.310 223 G HA2 0.064 4.029 3.960 0.008 0.000 0.176 223 G HA3 0.064 4.029 3.960 0.008 0.000 0.176 223 G C -0.403 174.538 174.900 0.069 0.000 1.307 223 G CA -0.422 44.699 45.100 0.035 0.000 0.935 223 G HN 0.141 nan 8.290 nan 0.000 0.628 224 H N -0.073 118.992 119.070 -0.009 0.000 2.722 224 H HA 0.435 4.995 4.556 0.008 0.000 0.328 224 H C -0.352 174.974 175.328 -0.004 0.000 1.067 224 H CA 0.083 56.131 56.048 -0.001 0.000 1.447 224 H CB 1.101 30.867 29.762 0.007 0.000 1.469 224 H HN 0.332 nan 8.280 nan 0.000 0.544 225 V N 2.920 122.504 119.914 -0.551 0.000 3.167 225 V HA 0.262 4.387 4.120 0.008 0.000 0.310 225 V C 0.194 176.012 176.094 -0.460 0.000 1.207 225 V CA -0.880 61.179 62.300 -0.403 0.000 1.059 225 V CB 1.946 33.669 31.823 -0.166 0.000 1.079 225 V HN 0.775 nan 8.190 nan 0.000 0.446 226 L N 0.803 121.884 121.223 -0.237 0.000 2.253 226 L HA 0.742 5.086 4.340 0.008 0.000 0.205 226 L C 0.918 177.784 176.870 -0.007 0.000 1.078 226 L CA 1.213 55.990 54.840 -0.105 0.000 0.805 226 L CB 0.623 42.654 42.059 -0.047 0.000 0.963 226 L HN 1.055 nan 8.230 nan 0.000 0.459 227 A N -0.987 121.831 122.820 -0.005 0.000 2.590 227 A HA 0.580 4.905 4.320 0.008 0.000 0.294 227 A C -1.597 176.090 177.584 0.171 0.000 1.046 227 A CA -0.425 51.671 52.037 0.099 0.000 0.684 227 A CB 1.206 20.273 19.000 0.112 0.000 1.279 227 A HN -0.231 nan 8.150 nan 0.000 0.415 228 V N 1.902 121.945 119.914 0.216 0.000 2.555 228 V HA 0.668 4.792 4.120 0.008 0.000 0.302 228 V C 0.876 177.003 176.094 0.055 0.000 1.038 228 V CA 0.106 62.491 62.300 0.142 0.000 0.887 228 V CB 1.877 33.725 31.823 0.042 0.000 0.991 228 V HN 1.405 nan 8.190 nan 0.000 0.434 229 S N 3.065 118.575 115.700 -0.317 0.000 2.634 229 S HA 0.325 4.799 4.470 0.008 0.000 0.261 229 S C -0.114 174.235 174.600 -0.418 0.000 1.271 229 S CA -0.654 56.996 58.200 -0.916 0.000 0.985 229 S CB 0.718 63.212 63.200 -1.178 0.000 0.968 229 S HN 0.663 nan 8.310 nan 0.000 0.568 230 D N 0.928 121.086 120.400 -0.402 0.000 2.384 230 D HA 0.277 4.922 4.640 0.008 0.000 0.244 230 D C -0.016 176.171 176.300 -0.188 0.000 1.251 230 D CA -0.059 53.812 54.000 -0.215 0.000 0.961 230 D CB 0.061 40.762 40.800 -0.165 0.000 1.116 230 D HN 0.525 nan 8.370 nan 0.000 0.484 231 N N 0.420 119.050 118.700 -0.117 0.000 2.508 231 N HA 0.175 4.920 4.740 0.008 0.000 0.264 231 N C -0.290 175.164 175.510 -0.092 0.000 1.216 231 N CA 0.214 53.211 53.050 -0.089 0.000 0.943 231 N CB 0.628 39.075 38.487 -0.067 0.000 1.113 231 N HN 0.337 nan 8.380 nan 0.000 0.447 232 M N 2.296 121.842 119.600 -0.090 0.000 2.267 232 M HA 0.335 4.819 4.480 0.008 0.000 0.289 232 M C -1.807 174.428 176.300 -0.108 0.000 1.043 232 M CA -0.701 54.530 55.300 -0.114 0.000 0.928 232 M CB 1.488 33.968 32.600 -0.199 0.000 1.613 232 M HN 0.523 nan 8.290 nan 0.000 0.450 233 F N 6.176 125.975 119.950 -0.252 0.000 2.375 233 F HA 0.605 5.137 4.527 0.009 0.000 0.361 233 F C -1.342 174.281 175.800 -0.294 0.000 1.117 233 F CA -0.809 57.014 58.000 -0.294 0.000 1.037 233 F CB 0.900 39.791 39.000 -0.181 0.000 1.192 233 F HN 0.240 nan 8.300 nan 0.000 0.452 234 V N 6.482 125.964 119.914 -0.721 0.000 2.383 234 V HA 0.333 4.458 4.120 0.008 0.000 0.275 234 V C -0.374 175.193 176.094 -0.879 0.000 1.036 234 V CA -0.380 61.478 62.300 -0.736 0.000 0.889 234 V CB 0.516 32.124 31.823 -0.359 0.000 0.985 234 V HN 0.905 nan 8.190 nan 0.000 0.459 235 H N 2.390 120.985 119.070 -0.792 0.000 2.927 235 H HA 0.659 5.219 4.556 0.005 0.000 0.316 235 H C -0.363 174.782 175.328 -0.304 0.000 1.403 235 H CA -1.205 54.481 56.048 -0.604 0.000 1.288 235 H CB 1.169 30.473 29.762 -0.762 0.000 1.944 235 H HN 0.347 nan 8.280 nan 0.000 0.629 236 N N -0.005 118.693 118.700 -0.004 0.000 2.642 236 N HA 0.143 4.888 4.740 0.008 0.000 0.308 236 N C -1.507 174.059 175.510 0.093 0.000 1.914 236 N CA -0.377 52.682 53.050 0.015 0.000 0.893 236 N CB -0.015 38.462 38.487 -0.016 0.000 1.322 236 N HN 0.624 nan 8.380 nan 0.000 0.490 237 N N -0.343 118.491 118.700 0.223 0.000 2.483 237 N HA 0.143 4.887 4.740 0.008 0.000 0.267 237 N C 0.887 176.486 175.510 0.148 0.000 0.998 237 N CA -0.290 52.835 53.050 0.124 0.000 0.918 237 N CB 1.369 39.869 38.487 0.022 0.000 1.215 237 N HN 0.120 nan 8.380 nan 0.000 0.500 238 S N 3.536 119.296 115.700 0.099 0.000 2.423 238 S HA -0.081 4.393 4.470 0.008 0.000 0.231 238 S C 0.870 175.519 174.600 0.081 0.000 1.014 238 S CA 1.018 59.273 58.200 0.092 0.000 0.965 238 S CB -0.122 63.115 63.200 0.061 0.000 0.785 238 S HN 0.597 nan 8.310 nan 0.000 0.495 239 K N 0.547 120.981 120.400 0.057 0.000 2.437 239 K HA 0.188 4.512 4.320 0.008 0.000 0.198 239 K C 0.197 176.799 176.600 0.003 0.000 1.024 239 K CA -0.113 56.189 56.287 0.025 0.000 1.148 239 K CB -0.104 32.403 32.500 0.011 0.000 0.860 239 K HN 0.610 nan 8.250 nan 0.000 0.515 240 H N -0.042 118.980 119.070 -0.080 0.000 2.803 240 H HA 0.202 4.761 4.556 0.006 0.000 0.330 240 H C 1.317 176.600 175.328 -0.074 0.000 1.057 240 H CA 1.399 57.346 56.048 -0.168 0.000 1.458 240 H CB 0.583 30.030 29.762 -0.525 0.000 1.470 240 H HN 0.325 nan 8.280 nan 0.000 0.560 241 G N 4.351 112.703 108.800 -0.747 0.000 2.253 241 G HA2 -0.253 3.711 3.960 0.008 0.000 0.251 241 G HA3 -0.253 3.711 3.960 0.008 0.000 0.251 241 G C 0.141 174.922 174.900 -0.199 0.000 0.998 241 G CA 0.111 44.946 45.100 -0.442 0.000 0.621 241 G HN 0.673 nan 8.290 nan 0.000 0.524 242 R N 1.145 121.561 120.500 -0.139 0.000 2.457 242 R HA 0.567 4.911 4.340 0.008 0.000 0.284 242 R C 1.125 177.380 176.300 -0.075 0.000 1.024 242 R CA -0.447 55.608 56.100 -0.076 0.000 1.025 242 R CB 0.600 30.876 30.300 -0.040 0.000 1.063 242 R HN 0.826 nan 8.270 nan 0.000 0.493 243 R N 0.673 121.141 120.500 -0.055 0.000 2.652 243 R HA 0.580 4.925 4.340 0.008 0.000 0.271 243 R C -0.157 176.123 176.300 -0.034 0.000 1.129 243 R CA -0.466 55.606 56.100 -0.046 0.000 1.200 243 R CB 0.353 30.631 30.300 -0.036 0.000 1.146 243 R HN 0.527 nan 8.270 nan 0.000 0.581 244 A N 1.250 124.053 122.820 -0.027 0.000 2.425 244 A HA 0.186 4.511 4.320 0.008 0.000 0.242 244 A C -0.134 177.441 177.584 -0.015 0.000 1.077 244 A CA -0.421 51.605 52.037 -0.019 0.000 0.781 244 A CB 0.170 19.161 19.000 -0.015 0.000 1.020 244 A HN 0.723 nan 8.150 nan 0.000 0.494 245 R N 0.453 120.946 120.500 -0.012 0.000 2.441 245 R HA 0.263 4.608 4.340 0.008 0.000 0.284 245 R C -0.388 175.907 176.300 -0.009 0.000 1.070 245 R CA -0.288 55.805 56.100 -0.012 0.000 1.047 245 R CB 0.701 30.994 30.300 -0.013 0.000 1.016 245 R HN 0.655 nan 8.270 nan 0.000 0.477 246 R N 2.832 123.326 120.500 -0.009 0.000 2.309 246 R HA 0.033 4.378 4.340 0.008 0.000 0.331 246 R C 0.966 177.260 176.300 -0.010 0.000 1.116 246 R CA -0.029 56.069 56.100 -0.003 0.000 0.970 246 R CB 0.222 30.523 30.300 0.002 0.000 1.024 246 R HN 0.555 nan 8.270 nan 0.000 0.472 247 L N 0.770 121.991 121.223 -0.004 0.000 2.353 247 L HA -0.108 4.236 4.340 0.008 0.000 0.220 247 L C 0.861 177.708 176.870 -0.037 0.000 1.133 247 L CA 0.597 55.428 54.840 -0.015 0.000 0.798 247 L CB -0.250 41.811 42.059 0.004 0.000 0.922 247 L HN 0.606 nan 8.230 nan 0.000 0.445 248 D N 1.171 121.569 120.400 -0.003 0.000 2.451 248 D HA -0.031 4.613 4.640 0.008 0.000 0.254 248 D C -1.384 174.818 176.300 -0.163 0.000 1.204 248 D CA -1.211 52.785 54.000 -0.006 0.000 0.896 248 D CB 1.310 42.168 40.800 0.096 0.000 1.136 248 D HN 0.045 nan 8.370 nan 0.000 0.499 249 P HA -0.073 nan 4.420 nan 0.000 0.230 249 P C 1.175 178.210 177.300 -0.442 0.000 1.168 249 P CA 0.375 63.183 63.100 -0.485 0.000 0.793 249 P CB 0.178 31.405 31.700 -0.788 0.000 0.851 250 S N 0.498 115.912 115.700 -0.477 0.000 2.399 250 S HA -0.141 4.333 4.470 0.008 0.000 0.231 250 S C 1.928 176.517 174.600 -0.017 0.000 1.022 250 S CA 0.909 58.995 58.200 -0.189 0.000 0.983 250 S CB -1.134 62.055 63.200 -0.018 0.000 0.803 250 S HN 0.190 nan 8.310 nan 0.000 0.480 251 E N 1.520 121.729 120.200 0.015 0.000 2.150 251 E HA 0.004 4.359 4.350 0.008 0.000 0.193 251 E C 2.323 178.922 176.600 -0.003 0.000 0.985 251 E CA 0.941 57.368 56.400 0.045 0.000 0.814 251 E CB -0.308 29.417 29.700 0.042 0.000 0.752 251 E HN 0.739 nan 8.360 nan 0.000 0.466 252 A N 0.936 123.722 122.820 -0.056 0.000 1.930 252 A HA 0.269 4.593 4.320 0.008 0.000 0.215 252 A C 1.134 178.685 177.584 -0.056 0.000 1.176 252 A CA 1.044 53.045 52.037 -0.060 0.000 0.632 252 A CB 0.300 19.246 19.000 -0.091 0.000 0.819 252 A HN 0.177 nan 8.150 nan 0.000 0.445 253 A N -0.749 122.026 122.820 -0.075 0.000 2.442 253 A HA 0.559 4.884 4.320 0.008 0.000 0.284 253 A C -0.431 177.112 177.584 -0.069 0.000 1.058 253 A CA -0.344 51.654 52.037 -0.064 0.000 0.738 253 A CB 0.477 19.428 19.000 -0.081 0.000 1.242 253 A HN 0.060 nan 8.150 nan 0.000 0.421 254 T N 5.745 120.277 114.554 -0.037 0.000 2.761 254 T HA 0.477 4.831 4.350 0.008 0.000 0.296 254 T C -2.309 172.339 174.700 -0.087 0.000 0.934 254 T CA -0.507 61.568 62.100 -0.042 0.000 1.091 254 T CB 0.523 69.441 68.868 0.083 0.000 0.896 254 T HN 0.541 nan 8.240 nan 0.000 0.515 255 P HA 0.339 nan 4.420 nan 0.000 0.276 255 P C -0.475 176.825 177.300 0.000 0.000 1.230 255 P CA -0.499 62.542 63.100 -0.098 0.000 0.776 255 P CB 0.335 32.018 31.700 -0.029 0.000 0.888 256 C N 2.610 121.922 119.300 0.020 0.000 2.994 256 C HA 0.728 5.193 4.460 0.008 0.000 0.304 256 C C -0.273 174.803 174.990 0.143 0.000 1.273 256 C CA -1.182 57.887 59.018 0.084 0.000 1.537 256 C CB 0.411 28.174 27.740 0.038 0.000 2.001 256 C HN 0.470 nan 8.230 nan 0.000 0.471 257 I N 2.406 123.054 120.570 0.131 0.000 2.353 257 I HA 0.368 4.542 4.170 0.008 0.000 0.293 257 I C 0.855 177.015 176.117 0.071 0.000 0.992 257 I CA -0.073 61.304 61.300 0.129 0.000 1.268 257 I CB 1.337 39.374 38.000 0.062 0.000 1.387 257 I HN 0.800 nan 8.210 nan 0.000 0.478 258 K N 4.378 124.821 120.400 0.071 0.000 2.399 258 K HA 0.490 4.815 4.320 0.008 0.000 0.196 258 K C 0.063 176.685 176.600 0.036 0.000 1.103 258 K CA 0.079 56.390 56.287 0.041 0.000 0.986 258 K CB 1.188 33.705 32.500 0.030 0.000 0.952 258 K HN 0.713 nan 8.250 nan 0.000 0.541 259 A N 1.758 124.607 122.820 0.049 0.000 2.594 259 A HA 0.534 4.859 4.320 0.008 0.000 0.296 259 A C -1.443 176.171 177.584 0.050 0.000 1.061 259 A CA -0.873 51.189 52.037 0.041 0.000 0.689 259 A CB 1.063 20.086 19.000 0.039 0.000 1.280 259 A HN 0.252 nan 8.150 nan 0.000 0.406 260 I N -0.521 120.080 120.570 0.051 0.000 2.436 260 I HA 0.831 5.005 4.170 0.008 0.000 0.289 260 I C -0.582 175.597 176.117 0.104 0.000 1.010 260 I CA -0.387 60.960 61.300 0.078 0.000 1.098 260 I CB 1.947 39.996 38.000 0.081 0.000 1.266 260 I HN 0.491 nan 8.210 nan 0.000 0.434 261 S N 8.264 124.028 115.700 0.106 0.000 2.605 261 S HA 0.684 5.158 4.470 0.008 0.000 0.308 261 S C -2.558 172.117 174.600 0.125 0.000 1.113 261 S CA -1.204 57.055 58.200 0.099 0.000 1.049 261 S CB 1.598 64.838 63.200 0.066 0.000 1.001 261 S HN 0.670 nan 8.310 nan 0.000 0.480 262 P HA 0.430 nan 4.420 nan 0.000 0.293 262 P C -0.245 177.164 177.300 0.183 0.000 1.304 262 P CA -0.549 62.630 63.100 0.133 0.000 0.767 262 P CB 0.750 32.524 31.700 0.124 0.000 1.247 263 S N -2.487 113.199 115.700 -0.022 0.000 2.666 263 S HA 0.114 4.589 4.470 0.008 0.000 0.239 263 S C 0.174 174.239 174.600 -0.892 0.000 1.031 263 S CA -0.317 57.735 58.200 -0.246 0.000 1.015 263 S CB -0.012 63.097 63.200 -0.152 0.000 0.981 263 S HN 0.546 nan 8.310 nan 0.000 0.547 264 E N 0.590 120.354 120.200 -0.727 0.000 2.340 264 E HA 0.739 5.094 4.350 0.008 0.000 0.273 264 E C -0.548 175.839 176.600 -0.355 0.000 0.891 264 E CA -1.148 54.791 56.400 -0.768 0.000 0.757 264 E CB 2.112 31.574 29.700 -0.397 0.000 1.231 264 E HN 0.109 nan 8.360 nan 0.000 0.439 265 G N 0.983 109.656 108.800 -0.211 0.000 2.623 265 G HA2 0.418 4.382 3.960 0.008 0.000 0.290 265 G HA3 0.418 4.382 3.960 0.008 0.000 0.290 265 G C -1.868 173.111 174.900 0.132 0.000 1.437 265 G CA -1.041 44.179 45.100 0.200 0.000 0.798 265 G HN 0.382 nan 8.290 nan 0.000 0.488 266 W N -0.180 121.271 121.300 0.252 0.000 2.184 266 W HA 0.456 5.120 4.660 0.007 0.000 0.338 266 W C 1.695 178.343 176.519 0.216 0.000 1.257 266 W CA 0.273 57.736 57.345 0.197 0.000 1.243 266 W CB 1.242 30.766 29.460 0.108 0.000 1.122 266 W HN 0.440 nan 8.180 nan 0.000 0.585 267 T N 0.336 115.072 114.554 0.303 0.000 3.228 267 T HA -0.130 4.224 4.350 0.008 0.000 0.261 267 T C 1.664 176.351 174.700 -0.021 0.000 1.171 267 T CA 1.682 63.756 62.100 -0.044 0.000 1.056 267 T CB -0.400 68.442 68.868 -0.042 0.000 0.938 267 T HN 0.621 nan 8.240 nan 0.000 0.539 268 T N -1.727 112.913 114.554 0.143 0.000 2.781 268 T HA 0.458 4.812 4.350 0.008 0.000 0.252 268 T C 1.390 176.116 174.700 0.044 0.000 1.039 268 T CA 0.736 62.893 62.100 0.094 0.000 1.147 268 T CB -0.621 68.320 68.868 0.121 0.000 0.865 268 T HN 0.670 nan 8.240 nan 0.000 0.423 269 G N -0.442 108.415 108.800 0.095 0.000 2.655 269 G HA2 0.372 4.336 3.960 0.008 0.000 0.680 269 G HA3 0.372 4.336 3.960 0.008 0.000 0.680 269 G C 0.735 175.654 174.900 0.030 0.000 1.302 269 G CA 0.175 45.296 45.100 0.035 0.000 0.872 269 G HN 1.719 nan 8.290 nan 0.000 0.540 270 G N -1.499 107.296 108.800 -0.008 0.000 2.234 270 G HA2 0.202 4.167 3.960 0.008 0.000 0.260 270 G HA3 0.202 4.167 3.960 0.008 0.000 0.260 270 G C 1.157 176.074 174.900 0.027 0.000 0.987 270 G CA 1.390 46.490 45.100 0.001 0.000 0.625 270 G HN 2.613 nan 8.290 nan 0.000 0.532 271 A N 1.176 124.027 122.820 0.052 0.000 2.454 271 A HA 0.611 4.936 4.320 0.008 0.000 0.260 271 A C 0.934 178.546 177.584 0.046 0.000 1.106 271 A CA 1.250 53.336 52.037 0.082 0.000 0.780 271 A CB 0.090 19.183 19.000 0.155 0.000 1.044 271 A HN 1.803 nan 8.150 nan 0.000 0.498 272 T N 0.778 115.372 114.554 0.067 0.000 2.780 272 T HA 0.533 4.888 4.350 0.008 0.000 0.294 272 T C -0.254 174.490 174.700 0.073 0.000 0.949 272 T CA -0.542 61.602 62.100 0.073 0.000 1.074 272 T CB 0.510 69.438 68.868 0.100 0.000 0.910 272 T HN 0.469 nan 8.240 nan 0.000 0.501 273 V N 5.145 125.091 119.914 0.053 0.000 2.680 273 V HA 0.527 4.651 4.120 0.008 0.000 0.309 273 V C 0.175 176.310 176.094 0.068 0.000 1.052 273 V CA -1.098 61.251 62.300 0.081 0.000 0.908 273 V CB 1.729 33.600 31.823 0.079 0.000 1.001 273 V HN 0.891 nan 8.190 nan 0.000 0.431 274 I N 4.302 124.916 120.570 0.074 0.000 2.525 274 I HA 0.556 4.731 4.170 0.008 0.000 0.301 274 I C -0.688 175.458 176.117 0.047 0.000 0.992 274 I CA -0.632 60.696 61.300 0.046 0.000 1.162 274 I CB 1.843 39.874 38.000 0.051 0.000 1.332 274 I HN 0.381 nan 8.210 nan 0.000 0.458 275 I N 5.772 126.354 120.570 0.019 0.000 2.493 275 I HA 0.303 4.478 4.170 0.008 0.000 0.279 275 I C -0.782 175.415 176.117 0.134 0.000 1.045 275 I CA -0.486 60.827 61.300 0.022 0.000 1.106 275 I CB 1.583 39.517 38.000 -0.110 0.000 1.216 275 I HN 0.344 nan 8.210 nan 0.000 0.459 276 I N 5.198 125.857 120.570 0.148 0.000 2.428 276 I HA 0.733 4.907 4.170 0.008 0.000 0.289 276 I C 0.880 177.127 176.117 0.217 0.000 1.019 276 I CA 0.420 61.830 61.300 0.182 0.000 1.351 276 I CB 1.343 39.401 38.000 0.097 0.000 1.412 276 I HN 0.698 nan 8.210 nan 0.000 0.513 277 G N 4.171 113.076 108.800 0.175 0.000 2.450 277 G HA2 0.368 4.333 3.960 0.008 0.000 0.273 277 G HA3 0.368 4.333 3.960 0.008 0.000 0.273 277 G C -1.939 172.730 174.900 -0.385 0.000 1.221 277 G CA -0.521 44.561 45.100 -0.030 0.000 0.900 277 G HN 0.386 nan 8.290 nan 0.000 0.483 278 D N 0.333 120.296 120.400 -0.728 0.000 2.645 278 D HA 0.419 5.064 4.640 0.008 0.000 0.228 278 D C -0.507 175.238 176.300 -0.924 0.000 1.148 278 D CA -0.439 53.136 54.000 -0.709 0.000 0.860 278 D CB 1.691 42.328 40.800 -0.272 0.000 1.548 278 D HN 0.386 nan 8.370 nan 0.000 0.460 279 N N 0.479 118.758 118.700 -0.701 0.000 2.738 279 N HA -0.189 4.556 4.740 0.008 0.000 0.249 279 N C -0.652 174.763 175.510 -0.159 0.000 1.047 279 N CA 0.715 53.549 53.050 -0.360 0.000 0.707 279 N CB -1.358 37.009 38.487 -0.201 0.000 0.937 279 N HN 0.226 nan 8.380 nan 0.000 0.545 280 F N 0.638 120.481 119.950 -0.179 0.000 2.370 280 F HA 0.723 5.254 4.527 0.008 0.000 0.319 280 F C 1.101 176.827 175.800 -0.124 0.000 1.129 280 F CA -1.021 56.813 58.000 -0.276 0.000 1.109 280 F CB 0.387 39.201 39.000 -0.310 0.000 1.262 280 F HN 0.084 nan 8.300 nan 0.000 0.534 281 F N -2.478 117.463 119.950 -0.016 0.000 2.773 281 F HA 0.348 4.881 4.527 0.009 0.000 0.314 281 F C -1.043 174.675 175.800 -0.136 0.000 1.160 281 F CA -1.532 56.402 58.000 -0.109 0.000 0.920 281 F CB 0.554 39.444 39.000 -0.183 0.000 1.323 281 F HN 0.278 nan 8.300 nan 0.000 0.457 282 D N 0.755 121.207 120.400 0.087 0.000 2.417 282 D HA 0.396 5.041 4.640 0.008 0.000 0.250 282 D C 1.098 177.414 176.300 0.028 0.000 1.166 282 D CA 2.338 56.341 54.000 0.004 0.000 0.881 282 D CB 1.161 41.988 40.800 0.044 0.000 1.164 282 D HN 1.133 nan 8.370 nan 0.000 0.467 283 G N 2.982 111.742 108.800 -0.067 0.000 2.194 283 G HA2 -0.266 3.698 3.960 0.008 0.000 0.236 283 G HA3 -0.266 3.698 3.960 0.008 0.000 0.236 283 G C 0.371 175.262 174.900 -0.015 0.000 0.987 283 G CA 0.157 45.280 45.100 0.039 0.000 0.635 283 G HN 0.547 nan 8.290 nan 0.000 0.520 284 L N 1.534 122.500 121.223 -0.428 0.000 2.490 284 L HA 0.612 4.956 4.340 0.008 0.000 0.274 284 L C 0.475 177.189 176.870 -0.261 0.000 1.201 284 L CA 0.306 54.830 54.840 -0.528 0.000 0.869 284 L CB 0.540 41.883 42.059 -1.194 0.000 1.123 284 L HN 0.417 nan 8.230 nan 0.000 0.484 285 Q N 2.910 122.665 119.800 -0.075 0.000 2.204 285 Q HA 0.783 5.128 4.340 0.008 0.000 0.254 285 Q C -1.258 174.694 176.000 -0.080 0.000 0.981 285 Q CA -0.929 54.846 55.803 -0.045 0.000 0.897 285 Q CB 2.261 31.034 28.738 0.058 0.000 1.273 285 Q HN 0.573 nan 8.270 nan 0.000 0.464 286 V N 0.977 120.855 119.914 -0.060 0.000 3.007 286 V HA 0.542 4.667 4.120 0.008 0.000 0.311 286 V C -1.103 174.995 176.094 0.007 0.000 1.120 286 V CA -0.918 61.338 62.300 -0.073 0.000 0.980 286 V CB 2.187 33.937 31.823 -0.121 0.000 1.033 286 V HN 0.580 nan 8.190 nan 0.000 0.429 287 I N 2.222 122.766 120.570 -0.044 0.000 2.478 287 I HA 0.463 4.638 4.170 0.008 0.000 0.287 287 I C -1.083 174.985 176.117 -0.082 0.000 1.042 287 I CA -0.577 60.734 61.300 0.019 0.000 1.067 287 I CB 1.433 39.440 38.000 0.012 0.000 1.233 287 I HN 0.469 nan 8.210 nan 0.000 0.431 288 F N 4.219 124.158 119.950 -0.018 0.000 2.371 288 F HA 0.556 5.087 4.527 0.007 0.000 0.363 288 F C 1.397 177.222 175.800 0.042 0.000 1.122 288 F CA 0.485 58.484 58.000 -0.002 0.000 1.129 288 F CB 1.301 40.286 39.000 -0.025 0.000 1.173 288 F HN 0.843 nan 8.300 nan 0.000 0.489 289 G N 2.649 111.538 108.800 0.148 0.000 2.601 289 G HA2 -0.429 3.536 3.960 0.008 0.000 0.306 289 G HA3 -0.429 3.536 3.960 0.008 0.000 0.306 289 G C 1.104 176.049 174.900 0.075 0.000 1.172 289 G CA 0.794 45.962 45.100 0.112 0.000 0.966 289 G HN 0.872 nan 8.290 nan 0.000 0.542 290 T N -1.823 112.777 114.554 0.077 0.000 3.010 290 T HA 0.513 4.868 4.350 0.008 0.000 0.257 290 T C 1.194 175.933 174.700 0.064 0.000 1.020 290 T CA 0.789 62.922 62.100 0.055 0.000 0.938 290 T CB 0.070 68.962 68.868 0.040 0.000 1.049 290 T HN 0.422 nan 8.240 nan 0.000 0.522 291 M N 2.782 122.434 119.600 0.087 0.000 2.194 291 M HA 0.356 4.841 4.480 0.008 0.000 0.347 291 M C 0.181 176.543 176.300 0.103 0.000 1.439 291 M CA -0.209 55.139 55.300 0.080 0.000 1.131 291 M CB 0.530 33.170 32.600 0.067 0.000 1.733 291 M HN 0.267 nan 8.290 nan 0.000 0.467 292 L N 3.363 124.633 121.223 0.078 0.000 2.479 292 L HA 0.303 4.648 4.340 0.008 0.000 0.270 292 L C 0.013 176.941 176.870 0.097 0.000 1.236 292 L CA -0.084 54.805 54.840 0.082 0.000 0.823 292 L CB 0.408 42.505 42.059 0.064 0.000 1.098 292 L HN 0.411 nan 8.230 nan 0.000 0.500 293 V N -0.454 119.522 119.914 0.104 0.000 3.120 293 V HA 0.160 4.284 4.120 0.008 0.000 0.303 293 V C -1.185 174.988 176.094 0.132 0.000 1.238 293 V CA -0.855 61.517 62.300 0.120 0.000 1.008 293 V CB 2.002 33.910 31.823 0.141 0.000 1.064 293 V HN 0.758 nan 8.190 nan 0.000 0.434 294 W N 4.089 125.381 121.300 -0.013 0.000 2.565 294 W HA 0.484 5.149 4.660 0.009 0.000 0.325 294 W C 0.565 177.067 176.519 -0.029 0.000 1.408 294 W CA 0.223 57.557 57.345 -0.019 0.000 1.350 294 W CB 0.583 30.029 29.460 -0.024 0.000 1.426 294 W HN 0.680 nan 8.180 nan 0.000 0.538 295 S N 4.497 119.807 115.700 -0.649 0.000 2.472 295 S HA 0.492 4.967 4.470 0.008 0.000 0.303 295 S C -0.794 173.137 174.600 -1.115 0.000 1.099 295 S CA -1.025 56.695 58.200 -0.800 0.000 1.077 295 S CB 2.079 64.995 63.200 -0.473 0.000 1.031 295 S HN 0.657 nan 8.310 nan 0.000 0.487 296 E N 1.606 121.169 120.200 -1.062 0.000 2.195 296 E HA 0.489 4.844 4.350 0.008 0.000 0.271 296 E C -1.414 174.964 176.600 -0.369 0.000 0.923 296 E CA -0.965 55.046 56.400 -0.649 0.000 0.790 296 E CB 1.355 30.730 29.700 -0.542 0.000 1.155 296 E HN 0.663 nan 8.360 nan 0.000 0.402 297 L N 4.978 126.062 121.223 -0.232 0.000 2.326 297 L HA 0.299 4.644 4.340 0.008 0.000 0.278 297 L C 0.046 176.874 176.870 -0.071 0.000 1.092 297 L CA 0.429 55.182 54.840 -0.144 0.000 0.810 297 L CB 0.801 42.800 42.059 -0.101 0.000 1.153 297 L HN 0.760 nan 8.230 nan 0.000 0.439 298 I N 1.371 121.924 120.570 -0.029 0.000 3.366 298 I HA 0.189 4.364 4.170 0.008 0.000 0.267 298 I C 0.437 176.573 176.117 0.032 0.000 1.149 298 I CA 0.629 61.933 61.300 0.006 0.000 1.436 298 I CB 0.251 38.260 38.000 0.016 0.000 1.379 298 I HN 0.736 nan 8.210 nan 0.000 0.460 299 T N -3.054 111.536 114.554 0.060 0.000 2.841 299 T HA 0.359 4.714 4.350 0.008 0.000 0.296 299 T C -2.438 172.302 174.700 0.066 0.000 1.166 299 T CA -1.719 60.424 62.100 0.072 0.000 1.007 299 T CB 1.613 70.544 68.868 0.105 0.000 1.253 299 T HN -0.263 nan 8.240 nan 0.000 0.511 300 P HA -0.094 nan 4.420 nan 0.000 0.224 300 P C 0.682 177.683 177.300 -0.499 0.000 1.142 300 P CA 1.237 64.215 63.100 -0.202 0.000 0.778 300 P CB -0.201 31.324 31.700 -0.292 0.000 0.764 301 H N -2.169 116.847 119.070 -0.090 0.000 2.893 301 H HA 0.539 5.099 4.556 0.007 0.000 0.270 301 H C 0.373 175.768 175.328 0.113 0.000 1.095 301 H CA -0.091 55.854 56.048 -0.172 0.000 1.186 301 H CB 1.083 30.771 29.762 -0.123 0.000 1.562 301 H HN 0.036 nan 8.280 nan 0.000 0.536 302 A N 1.565 124.589 122.820 0.340 0.000 2.408 302 A HA 0.555 4.880 4.320 0.008 0.000 0.295 302 A C -0.743 176.923 177.584 0.136 0.000 1.040 302 A CA -0.466 51.728 52.037 0.263 0.000 0.707 302 A CB 1.401 20.483 19.000 0.136 0.000 1.235 302 A HN 0.145 nan 8.150 nan 0.000 0.418 303 I N 1.483 122.024 120.570 -0.048 0.000 2.493 303 I HA 0.508 4.683 4.170 0.008 0.000 0.298 303 I C 0.242 176.243 176.117 -0.193 0.000 0.998 303 I CA -0.739 60.409 61.300 -0.254 0.000 1.137 303 I CB 2.050 39.702 38.000 -0.580 0.000 1.310 303 I HN 0.807 nan 8.210 nan 0.000 0.445 304 R N 4.994 125.355 120.500 -0.232 0.000 2.393 304 R HA 0.731 5.076 4.340 0.008 0.000 0.310 304 R C -1.777 174.365 176.300 -0.264 0.000 0.968 304 R CA -0.349 55.645 56.100 -0.176 0.000 0.867 304 R CB 1.470 31.695 30.300 -0.125 0.000 1.124 304 R HN 0.436 nan 8.270 nan 0.000 0.450 305 V N 3.813 123.675 119.914 -0.086 0.000 2.876 305 V HA 0.328 4.452 4.120 0.008 0.000 0.312 305 V C -0.935 175.225 176.094 0.110 0.000 1.085 305 V CA -0.985 61.306 62.300 -0.016 0.000 0.945 305 V CB 2.309 34.150 31.823 0.031 0.000 1.017 305 V HN 0.726 nan 8.190 nan 0.000 0.428 306 Q N 2.199 122.124 119.800 0.208 0.000 2.340 306 Q HA 0.327 4.671 4.340 0.008 0.000 0.259 306 Q C 0.090 176.026 176.000 -0.106 0.000 0.964 306 Q CA -0.371 55.493 55.803 0.101 0.000 0.900 306 Q CB 1.500 30.332 28.738 0.157 0.000 1.228 306 Q HN 0.979 nan 8.270 nan 0.000 0.449 307 T N 1.390 115.791 114.554 -0.255 0.000 2.908 307 T HA 0.168 4.523 4.350 0.008 0.000 0.301 307 T C -2.028 172.478 174.700 -0.322 0.000 1.019 307 T CA -1.012 60.761 62.100 -0.545 0.000 1.152 307 T CB 0.101 68.673 68.868 -0.493 0.000 0.966 307 T HN 0.290 nan 8.240 nan 0.000 0.540 308 P HA 0.317 nan 4.420 nan 0.000 0.274 308 P C -2.776 174.440 177.300 -0.139 0.000 1.246 308 P CA -2.088 60.908 63.100 -0.172 0.000 0.795 308 P CB -0.249 31.376 31.700 -0.124 0.000 1.006 309 P HA 0.381 nan 4.420 nan 0.000 0.291 309 P C -0.253 176.806 177.300 -0.401 0.000 1.340 309 P CA -0.132 62.849 63.100 -0.199 0.000 0.799 309 P CB 0.800 32.443 31.700 -0.096 0.000 0.917 310 R N 2.421 122.567 120.500 -0.590 0.000 2.691 310 R HA 0.413 4.758 4.340 0.008 0.000 0.259 310 R C 1.009 176.869 176.300 -0.733 0.000 1.048 310 R CA -0.563 55.102 56.100 -0.726 0.000 1.086 310 R CB 0.950 30.822 30.300 -0.712 0.000 1.166 310 R HN 0.480 nan 8.270 nan 0.000 0.526 311 H N 1.121 120.091 119.070 -0.167 0.000 2.800 311 H HA 0.191 4.751 4.556 0.008 0.000 0.257 311 H C 0.052 175.338 175.328 -0.071 0.000 0.967 311 H CA 0.160 56.149 56.048 -0.099 0.000 1.192 311 H CB 0.410 30.142 29.762 -0.049 0.000 1.441 311 H HN 0.268 nan 8.280 nan 0.000 0.461 312 I N 5.744 126.327 120.570 0.021 0.000 2.347 312 I HA 0.100 4.274 4.170 0.008 0.000 0.294 312 I C -1.904 174.233 176.117 0.033 0.000 1.090 312 I CA -1.584 59.740 61.300 0.039 0.000 1.314 312 I CB 0.501 38.530 38.000 0.049 0.000 1.423 312 I HN -0.030 nan 8.210 nan 0.000 0.503 313 P HA 0.446 nan 4.420 nan 0.000 0.273 313 P C 0.317 177.675 177.300 0.097 0.000 1.250 313 P CA 0.136 63.282 63.100 0.078 0.000 0.793 313 P CB 1.005 32.730 31.700 0.042 0.000 1.011 314 G N -1.206 107.662 108.800 0.113 0.000 2.362 314 G HA2 -0.028 3.936 3.960 0.008 0.000 0.517 314 G HA3 -0.028 3.936 3.960 0.008 0.000 0.517 314 G C -1.139 173.818 174.900 0.094 0.000 1.256 314 G CA -0.454 44.689 45.100 0.072 0.000 1.027 314 G HN 0.461 nan 8.290 nan 0.000 0.491 315 V N -0.217 119.731 119.914 0.055 0.000 2.530 315 V HA 0.555 4.679 4.120 0.008 0.000 0.282 315 V C 0.586 176.734 176.094 0.090 0.000 1.048 315 V CA -0.452 61.873 62.300 0.042 0.000 0.997 315 V CB 1.123 32.953 31.823 0.013 0.000 0.987 315 V HN 0.960 nan 8.190 nan 0.000 0.477 316 V N 4.238 124.217 119.914 0.108 0.000 2.577 316 V HA 0.318 4.442 4.120 0.008 0.000 0.303 316 V C 0.037 176.179 176.094 0.079 0.000 1.042 316 V CA -0.711 61.674 62.300 0.141 0.000 0.872 316 V CB 1.965 33.952 31.823 0.273 0.000 0.998 316 V HN 0.973 nan 8.190 nan 0.000 0.423 317 E N 2.811 123.036 120.200 0.042 0.000 2.373 317 E HA 0.368 4.723 4.350 0.008 0.000 0.267 317 E C -0.947 175.609 176.600 -0.074 0.000 1.032 317 E CA -0.168 56.227 56.400 -0.009 0.000 0.889 317 E CB 1.597 31.294 29.700 -0.004 0.000 0.984 317 E HN 0.431 nan 8.360 nan 0.000 0.425 318 V N 2.888 122.715 119.914 -0.145 0.000 2.495 318 V HA 0.445 4.570 4.120 0.008 0.000 0.298 318 V C 0.119 176.095 176.094 -0.196 0.000 1.031 318 V CA -0.589 61.523 62.300 -0.313 0.000 0.871 318 V CB 1.579 33.120 31.823 -0.470 0.000 0.988 318 V HN 0.889 nan 8.190 nan 0.000 0.432 319 T N 2.207 116.649 114.554 -0.187 0.000 2.841 319 T HA 0.801 5.156 4.350 0.008 0.000 0.296 319 T C -0.895 173.774 174.700 -0.052 0.000 1.166 319 T CA -0.824 61.233 62.100 -0.071 0.000 1.007 319 T CB 1.682 70.535 68.868 -0.024 0.000 1.253 319 T HN 0.322 nan 8.240 nan 0.000 0.511 320 L N 0.801 122.060 121.223 0.059 0.000 2.313 320 L HA 0.885 5.230 4.340 0.008 0.000 0.268 320 L C 0.035 177.066 176.870 0.269 0.000 1.010 320 L CA -0.937 53.964 54.840 0.102 0.000 0.814 320 L CB 2.028 44.143 42.059 0.093 0.000 1.304 320 L HN 0.904 nan 8.230 nan 0.000 0.441 321 S N 0.137 116.003 115.700 0.275 0.000 2.570 321 S HA 0.710 5.184 4.470 0.008 0.000 0.270 321 S C -2.058 172.831 174.600 0.481 0.000 1.149 321 S CA -0.413 58.000 58.200 0.355 0.000 0.837 321 S CB 1.700 64.991 63.200 0.152 0.000 1.124 321 S HN 0.485 nan 8.310 nan 0.000 0.465 322 Y N 2.208 122.741 120.300 0.388 0.000 2.424 322 Y HA 0.365 4.920 4.550 0.009 0.000 0.323 322 Y C -0.634 175.407 175.900 0.235 0.000 1.174 322 Y CA -0.623 57.663 58.100 0.310 0.000 1.060 322 Y CB 0.930 39.653 38.460 0.438 0.000 1.314 322 Y HN 0.928 nan 8.280 nan 0.000 0.439 323 K N 4.535 124.631 120.400 -0.506 0.000 3.311 323 K HA -0.256 4.068 4.320 0.008 0.000 0.270 323 K C 0.556 177.080 176.600 -0.127 0.000 0.927 323 K CA 1.244 57.308 56.287 -0.372 0.000 0.706 323 K CB -1.467 30.745 32.500 -0.480 0.000 1.418 323 K HN 0.880 nan 8.250 nan 0.000 0.459 324 S N -2.550 113.110 115.700 -0.066 0.000 2.981 324 S HA -0.213 4.262 4.470 0.008 0.000 0.274 324 S C 0.396 174.955 174.600 -0.069 0.000 1.297 324 S CA 1.697 59.868 58.200 -0.048 0.000 1.266 324 S CB -0.585 62.583 63.200 -0.053 0.000 1.542 324 S HN 0.481 nan 8.310 nan 0.000 0.674 325 K N 1.763 122.118 120.400 -0.075 0.000 2.168 325 K HA 0.402 4.727 4.320 0.008 0.000 0.258 325 K C 0.425 176.802 176.600 -0.372 0.000 1.010 325 K CA -0.156 55.981 56.287 -0.248 0.000 0.929 325 K CB 0.590 32.921 32.500 -0.282 0.000 0.998 325 K HN 0.659 nan 8.250 nan 0.000 0.479 326 Q N 1.067 120.506 119.800 -0.602 0.000 2.359 326 Q HA 0.504 4.849 4.340 0.008 0.000 0.274 326 Q C -1.660 173.962 176.000 -0.630 0.000 1.074 326 Q CA -0.731 54.802 55.803 -0.449 0.000 0.810 326 Q CB 1.261 29.907 28.738 -0.153 0.000 1.342 326 Q HN 0.372 nan 8.270 nan 0.000 0.427 327 F N 0.600 120.574 119.950 0.040 0.000 2.563 327 F HA 0.572 5.105 4.527 0.009 0.000 0.316 327 F C 0.032 175.844 175.800 0.021 0.000 1.076 327 F CA -0.903 57.122 58.000 0.041 0.000 0.921 327 F CB 1.950 40.991 39.000 0.070 0.000 1.209 327 F HN 0.890 nan 8.300 nan 0.000 0.462 328 C N 0.132 119.546 119.300 0.189 0.000 4.784 328 C HA -0.185 4.279 4.460 0.008 0.000 0.250 328 C C 1.864 176.884 174.990 0.050 0.000 1.184 328 C CA 0.113 59.195 59.018 0.107 0.000 1.694 328 C CB -2.584 25.215 27.740 0.099 0.000 1.593 328 C HN 1.033 nan 8.230 nan 0.000 0.680 329 K N 1.380 121.800 120.400 0.032 0.000 2.442 329 K HA 0.115 4.440 4.320 0.008 0.000 0.198 329 K C 1.623 178.229 176.600 0.009 0.000 1.042 329 K CA 1.660 57.952 56.287 0.009 0.000 0.958 329 K CB -0.211 32.285 32.500 -0.007 0.000 0.766 329 K HN 0.662 nan 8.250 nan 0.000 0.474 330 G N 1.431 110.241 108.800 0.017 0.000 2.887 330 G HA2 -0.054 3.911 3.960 0.008 0.000 0.211 330 G HA3 -0.054 3.911 3.960 0.008 0.000 0.211 330 G C 0.542 175.451 174.900 0.015 0.000 1.152 330 G CA 0.454 45.563 45.100 0.014 0.000 0.769 330 G HN 0.416 nan 8.290 nan 0.000 0.541 331 T N -0.244 114.321 114.554 0.019 0.000 3.839 331 T HA 0.436 4.791 4.350 0.008 0.000 0.230 331 T C -3.050 171.659 174.700 0.015 0.000 1.095 331 T CA -1.360 60.751 62.100 0.017 0.000 1.470 331 T CB 1.937 70.819 68.868 0.023 0.000 0.881 331 T HN 0.031 nan 8.240 nan 0.000 0.637 332 P HA 0.482 nan 4.420 nan 0.000 0.281 332 P C 0.725 178.013 177.300 -0.020 0.000 1.249 332 P CA -0.002 63.092 63.100 -0.010 0.000 0.810 332 P CB 0.832 32.520 31.700 -0.019 0.000 1.008 333 G N 2.251 111.027 108.800 -0.040 0.000 2.594 333 G HA2 0.260 4.224 3.960 0.008 0.000 0.243 333 G HA3 0.260 4.224 3.960 0.008 0.000 0.243 333 G C -0.352 174.521 174.900 -0.045 0.000 1.229 333 G CA -0.590 44.484 45.100 -0.042 0.000 0.843 333 G HN 0.437 nan 8.290 nan 0.000 0.578 334 R N -0.139 120.352 120.500 -0.016 0.000 2.562 334 R HA 0.389 4.734 4.340 0.008 0.000 0.298 334 R C -1.731 174.599 176.300 0.049 0.000 0.961 334 R CA -0.640 55.460 56.100 0.000 0.000 0.881 334 R CB 2.258 32.548 30.300 -0.016 0.000 1.159 334 R HN 0.455 nan 8.270 nan 0.000 0.450 335 F N 4.146 124.037 119.950 -0.099 0.000 2.496 335 F HA 0.427 4.959 4.527 0.008 0.000 0.341 335 F C -0.614 175.069 175.800 -0.195 0.000 1.134 335 F CA -0.933 56.997 58.000 -0.116 0.000 0.968 335 F CB 0.893 39.877 39.000 -0.027 0.000 1.205 335 F HN 0.450 nan 8.300 nan 0.000 0.436 336 I N 6.357 126.585 120.570 -0.570 0.000 2.428 336 I HA 0.283 4.457 4.170 0.008 0.000 0.289 336 I C -1.494 174.357 176.117 -0.443 0.000 1.019 336 I CA -0.355 60.725 61.300 -0.366 0.000 1.351 336 I CB 0.486 38.328 38.000 -0.264 0.000 1.412 336 I HN 0.528 nan 8.210 nan 0.000 0.513 337 Y N 6.735 126.974 120.300 -0.101 0.000 2.328 337 Y HA 0.758 5.312 4.550 0.008 0.000 0.337 337 Y C 0.579 176.388 175.900 -0.150 0.000 0.966 337 Y CA 0.190 58.257 58.100 -0.055 0.000 1.136 337 Y CB 1.195 39.702 38.460 0.078 0.000 1.170 337 Y HN 0.867 nan 8.280 nan 0.000 0.470 338 T N 0.000 114.485 114.554 -0.115 0.000 3.816 338 T HA 0.000 4.355 4.350 0.008 0.000 0.228 338 T CA 0.000 61.912 62.100 -0.314 0.000 1.349 338 T CB 0.000 68.769 68.868 -0.165 0.000 0.612 338 T HN 0.000 nan 8.240 nan 0.000 0.658