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 2b3d_1_B DATA FIRST_RESID 12 DATA SEQUENCE SSNILIINGA KKFAHSNGQL NDTLTEVADG TLRDLGHDVR IVRADSDYDV DATA SEQUENCE KAEVQNFLWA DVVIWQMPGW WMGAPWTVKK YIDDVFTEGH GTLYASDGRT DATA SEQUENCE XXDPSKKYGS GGLVQGKKYM LSLTWNAPME AFTEKDQFFH GVGVDGVYLP DATA SEQUENCE FHKANQFLGM EPLPTFIAND VIKMPDVPRY TEEYRKHLVE IFG 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.679 174.600 0.131 0.000 1.055 12 S CA 0.000 58.247 58.200 0.079 0.000 1.107 12 S CB 0.000 63.203 63.200 0.005 0.000 0.593 13 S N 3.292 119.174 115.700 0.304 0.000 2.621 13 S HA 0.549 7.049 4.470 3.384 0.000 0.302 13 S C -0.300 174.190 174.600 -0.183 0.000 1.093 13 S CA -0.946 57.229 58.200 -0.042 0.000 1.017 13 S CB 1.203 64.288 63.200 -0.192 0.000 1.077 13 S HN 0.787 nan 8.310 nan 0.000 0.517 14 N N 1.366 119.803 118.700 -0.438 0.000 2.419 14 N HA 0.365 7.135 4.740 3.384 0.000 0.264 14 N C -1.158 173.972 175.510 -0.632 0.000 1.031 14 N CA -0.297 52.269 53.050 -0.807 0.000 0.951 14 N CB 0.554 37.944 38.487 -1.829 0.000 1.101 14 N HN 0.347 nan 8.380 nan 0.000 0.488 15 I N 3.321 123.715 120.570 -0.293 0.000 2.382 15 I HA 0.251 6.452 4.170 3.384 0.000 0.286 15 I C -0.504 175.640 176.117 0.045 0.000 1.002 15 I CA -0.703 60.476 61.300 -0.201 0.000 1.135 15 I CB 1.287 39.105 38.000 -0.304 0.000 1.288 15 I HN 0.379 nan 8.210 nan 0.000 0.448 16 L N 8.234 129.447 121.223 -0.017 0.000 2.265 16 L HA 0.557 6.927 4.340 3.384 0.000 0.289 16 L C -0.510 176.233 176.870 -0.211 0.000 1.033 16 L CA 0.043 54.860 54.840 -0.038 0.000 0.814 16 L CB 0.692 42.679 42.059 -0.120 0.000 1.203 16 L HN 0.364 nan 8.230 nan 0.000 0.423 17 I N 6.305 126.772 120.570 -0.172 0.000 2.359 17 I HA 0.337 6.538 4.170 3.384 0.000 0.294 17 I C -0.374 175.601 176.117 -0.236 0.000 0.987 17 I CA -0.424 60.760 61.300 -0.193 0.000 1.225 17 I CB 1.450 39.383 38.000 -0.111 0.000 1.366 17 I HN 0.504 nan 8.210 nan 0.000 0.466 18 I N 6.067 126.444 120.570 -0.323 0.000 2.371 18 I HA 0.181 6.381 4.170 3.384 0.000 0.282 18 I C 0.190 176.195 176.117 -0.187 0.000 1.031 18 I CA -0.258 60.832 61.300 -0.350 0.000 1.180 18 I CB 0.749 38.352 38.000 -0.660 0.000 1.336 18 I HN 0.607 nan 8.210 nan 0.000 0.467 19 N N 4.902 123.518 118.700 -0.140 0.000 2.402 19 N HA 0.130 6.900 4.740 3.384 0.000 0.252 19 N C 1.012 176.455 175.510 -0.112 0.000 1.118 19 N CA -0.170 52.823 53.050 -0.096 0.000 0.945 19 N CB 0.923 39.368 38.487 -0.070 0.000 1.147 19 N HN 0.836 nan 8.380 nan 0.000 0.495 20 G N 2.376 111.107 108.800 -0.115 0.000 3.262 20 G HA2 0.152 6.142 3.960 3.384 0.000 0.228 20 G HA3 0.152 6.142 3.960 3.384 0.000 0.228 20 G C 0.499 175.248 174.900 -0.252 0.000 1.197 20 G CA -0.255 44.738 45.100 -0.178 0.000 0.819 20 G HN 0.699 nan 8.290 nan 0.000 0.531 21 A N 0.475 123.192 122.820 -0.172 0.000 2.498 21 A HA 0.569 6.919 4.320 3.384 0.000 0.239 21 A C 0.398 177.887 177.584 -0.158 0.000 1.068 21 A CA 0.254 52.202 52.037 -0.148 0.000 0.766 21 A CB 0.327 19.285 19.000 -0.069 0.000 1.003 21 A HN 0.352 nan 8.150 nan 0.000 0.497 22 K N 2.262 122.593 120.400 -0.116 0.000 2.579 22 K HA 0.230 6.580 4.320 3.384 0.000 0.257 22 K C 0.118 176.839 176.600 0.202 0.000 0.950 22 K CA -0.623 55.648 56.287 -0.027 0.000 0.862 22 K CB 1.142 33.514 32.500 -0.214 0.000 1.317 22 K HN 0.729 nan 8.250 nan 0.000 0.436 23 K N 1.637 122.164 120.400 0.211 0.000 2.037 23 K HA -0.043 6.307 4.320 3.384 0.000 0.224 23 K C -0.226 176.625 176.600 0.418 0.000 0.963 23 K CA 1.641 58.078 56.287 0.251 0.000 1.063 23 K CB -0.253 32.357 32.500 0.185 0.000 0.779 23 K HN 0.622 nan 8.250 nan 0.000 0.512 24 F N -0.421 119.644 119.950 0.192 0.000 2.027 24 F HA -0.276 6.309 4.527 3.429 0.000 0.363 24 F C 0.234 176.059 175.800 0.042 0.000 1.128 24 F CA 0.674 58.773 58.000 0.164 0.000 1.197 24 F CB -0.813 38.363 39.000 0.294 0.000 1.872 24 F HN 0.711 nan 8.300 nan 0.000 0.735 25 A N 4.410 126.849 122.820 -0.635 0.000 5.483 25 A HA -0.338 6.012 4.320 3.384 0.000 0.309 25 A C 1.423 178.906 177.584 -0.168 0.000 1.898 25 A CA 1.827 53.557 52.037 -0.512 0.000 0.716 25 A CB -1.483 17.044 19.000 -0.788 0.000 1.309 25 A HN 2.298 nan 8.150 nan 0.000 0.380 26 H N 0.281 119.203 119.070 -0.246 0.000 2.556 26 H HA 0.398 4.781 4.556 -0.288 0.000 0.268 26 H C 0.538 175.836 175.328 -0.050 0.000 0.996 26 H CA 1.020 56.991 56.048 -0.129 0.000 1.157 26 H CB -0.730 28.951 29.762 -0.135 0.000 1.355 26 H HN 0.419 nan 8.280 nan 0.000 0.597 27 S N 1.249 116.821 115.700 -0.214 0.000 2.457 27 S HA 0.230 6.730 4.470 3.384 0.000 0.289 27 S C -0.175 174.482 174.600 0.096 0.000 1.163 27 S CA -0.644 57.550 58.200 -0.010 0.000 1.078 27 S CB 0.764 64.103 63.200 0.232 0.000 0.987 27 S HN 0.424 nan 8.310 nan 0.000 0.482 28 N N 1.597 120.349 118.700 0.086 0.000 2.682 28 N HA 0.321 7.092 4.740 3.384 0.000 0.252 28 N C 0.814 176.370 175.510 0.077 0.000 1.081 28 N CA -0.288 52.812 53.050 0.083 0.000 0.844 28 N CB 0.792 39.317 38.487 0.063 0.000 1.167 28 N HN 0.704 nan 8.380 nan 0.000 0.523 29 G N 1.036 109.883 108.800 0.079 0.000 2.846 29 G HA2 -0.284 5.706 3.960 3.384 0.000 0.204 29 G HA3 -0.284 5.706 3.960 3.384 0.000 0.204 29 G C 1.013 175.933 174.900 0.033 0.000 1.170 29 G CA 0.388 45.513 45.100 0.043 0.000 0.809 29 G HN 0.613 nan 8.290 nan 0.000 0.542 30 Q N -1.132 118.695 119.800 0.045 0.000 2.079 30 Q HA -0.097 6.273 4.340 3.384 0.000 0.200 30 Q C 2.423 178.452 176.000 0.048 0.000 0.974 30 Q CA 0.970 56.800 55.803 0.044 0.000 0.840 30 Q CB -0.111 28.657 28.738 0.050 0.000 0.898 30 Q HN 0.495 nan 8.270 nan 0.000 0.430 31 L N 1.154 122.411 121.223 0.058 0.000 1.994 31 L HA -0.190 6.181 4.340 3.384 0.000 0.208 31 L C 1.479 178.371 176.870 0.036 0.000 1.071 31 L CA 2.031 56.913 54.840 0.069 0.000 0.745 31 L CB -0.657 41.451 42.059 0.082 0.000 0.892 31 L HN 0.185 nan 8.230 nan 0.000 0.431 32 N N -0.421 118.283 118.700 0.007 0.000 2.188 32 N HA -0.168 6.603 4.740 3.384 0.000 0.184 32 N C 1.462 176.967 175.510 -0.008 0.000 1.018 32 N CA 1.295 54.332 53.050 -0.022 0.000 0.858 32 N CB -0.214 38.241 38.487 -0.054 0.000 0.989 32 N HN 0.380 nan 8.380 nan 0.000 0.426 33 D N -0.514 119.888 120.400 0.004 0.000 2.097 33 D HA -0.083 6.587 4.640 3.384 0.000 0.195 33 D C 1.773 178.087 176.300 0.024 0.000 0.989 33 D CA 1.157 55.163 54.000 0.009 0.000 0.827 33 D CB -0.536 40.273 40.800 0.014 0.000 0.966 33 D HN 0.196 nan 8.370 nan 0.000 0.456 34 T N 0.894 115.470 114.554 0.038 0.000 2.708 34 T HA -0.071 6.309 4.350 3.384 0.000 0.266 34 T C 2.177 176.919 174.700 0.070 0.000 1.037 34 T CA 0.592 62.724 62.100 0.054 0.000 1.146 34 T CB -0.308 68.601 68.868 0.069 0.000 0.865 34 T HN 0.118 nan 8.240 nan 0.000 0.435 35 L N 0.731 121.993 121.223 0.065 0.000 2.191 35 L HA -0.107 6.263 4.340 3.384 0.000 0.212 35 L C 2.847 179.799 176.870 0.137 0.000 1.103 35 L CA 1.021 55.913 54.840 0.087 0.000 0.769 35 L CB -0.956 41.072 42.059 -0.053 0.000 0.908 35 L HN 0.308 nan 8.230 nan 0.000 0.438 36 T N -0.618 113.976 114.554 0.067 0.000 2.708 36 T HA -0.179 6.201 4.350 3.384 0.000 0.266 36 T C 1.717 176.446 174.700 0.048 0.000 1.037 36 T CA 1.388 63.520 62.100 0.053 0.000 1.146 36 T CB -0.131 68.742 68.868 0.008 0.000 0.865 36 T HN 0.415 nan 8.240 nan 0.000 0.435 37 E N 0.521 120.744 120.200 0.039 0.000 2.110 37 E HA -0.091 6.290 4.350 3.384 0.000 0.193 37 E C 2.357 178.974 176.600 0.029 0.000 0.988 37 E CA 0.850 57.265 56.400 0.025 0.000 0.804 37 E CB -0.287 29.428 29.700 0.024 0.000 0.745 37 E HN 0.232 nan 8.360 nan 0.000 0.458 38 V N 1.529 121.480 119.914 0.063 0.000 2.287 38 V HA -0.311 5.840 4.120 3.384 0.000 0.248 38 V C 2.354 178.436 176.094 -0.019 0.000 1.053 38 V CA 2.037 64.369 62.300 0.054 0.000 1.027 38 V CB -0.719 31.191 31.823 0.144 0.000 0.646 38 V HN 0.347 nan 8.190 nan 0.000 0.447 39 A N -0.311 122.508 122.820 -0.000 0.000 1.930 39 A HA -0.252 6.098 4.320 3.384 0.000 0.217 39 A C 2.014 179.534 177.584 -0.105 0.000 1.175 39 A CA 1.954 53.906 52.037 -0.142 0.000 0.627 39 A CB -0.619 18.347 19.000 -0.057 0.000 0.815 39 A HN 0.603 nan 8.150 nan 0.000 0.443 40 D N -0.383 119.988 120.400 -0.048 0.000 2.078 40 D HA -0.067 6.603 4.640 3.384 0.000 0.193 40 D C 2.066 178.341 176.300 -0.042 0.000 0.990 40 D CA 1.988 55.961 54.000 -0.044 0.000 0.827 40 D CB -0.632 40.154 40.800 -0.023 0.000 0.975 40 D HN 0.251 nan 8.370 nan 0.000 0.451 41 G N -0.968 107.813 108.800 -0.032 0.000 2.446 41 G HA2 -0.279 5.712 3.960 3.384 0.000 0.217 41 G HA3 -0.279 5.712 3.960 3.384 0.000 0.217 41 G C 1.730 176.606 174.900 -0.039 0.000 1.168 41 G CA 1.736 46.819 45.100 -0.028 0.000 0.771 41 G HN 0.352 nan 8.290 nan 0.000 0.551 42 T N 1.408 115.927 114.554 -0.059 0.000 2.674 42 T HA -0.061 6.320 4.350 3.384 0.000 0.265 42 T C 2.453 177.123 174.700 -0.050 0.000 1.039 42 T CA 1.166 63.226 62.100 -0.066 0.000 1.150 42 T CB -0.300 68.501 68.868 -0.112 0.000 0.864 42 T HN 0.148 nan 8.240 nan 0.000 0.427 43 L N 0.998 122.182 121.223 -0.066 0.000 2.017 43 L HA -0.139 6.231 4.340 3.384 0.000 0.208 43 L C 2.869 179.751 176.870 0.021 0.000 1.073 43 L CA 1.755 56.588 54.840 -0.011 0.000 0.745 43 L CB -0.580 41.398 42.059 -0.134 0.000 0.894 43 L HN 0.325 nan 8.230 nan 0.000 0.432 44 R N -0.003 120.491 120.500 -0.010 0.000 2.120 44 R HA -0.207 6.163 4.340 3.384 0.000 0.234 44 R C 1.937 178.215 176.300 -0.037 0.000 1.123 44 R CA 1.873 57.968 56.100 -0.008 0.000 0.975 44 R CB -0.784 29.512 30.300 -0.007 0.000 0.866 44 R HN 0.351 nan 8.270 nan 0.000 0.446 45 D N 1.057 121.433 120.400 -0.040 0.000 2.178 45 D HA -0.125 6.545 4.640 3.384 0.000 0.201 45 D C 1.674 177.930 176.300 -0.073 0.000 0.980 45 D CA 0.968 54.940 54.000 -0.047 0.000 0.842 45 D CB 0.132 40.910 40.800 -0.037 0.000 0.948 45 D HN 0.422 nan 8.370 nan 0.000 0.472 46 L N -0.520 120.645 121.223 -0.097 0.000 2.610 46 L HA 0.121 6.492 4.340 3.384 0.000 0.232 46 L C 1.717 178.405 176.870 -0.304 0.000 1.149 46 L CA 0.672 55.410 54.840 -0.170 0.000 0.872 46 L CB -0.032 41.940 42.059 -0.145 0.000 0.992 46 L HN 0.242 nan 8.230 nan 0.000 0.447 47 G N -1.246 107.416 108.800 -0.231 0.000 2.159 47 G HA2 -0.197 5.793 3.960 3.384 0.000 0.227 47 G HA3 -0.197 5.793 3.960 3.384 0.000 0.227 47 G C 0.132 174.911 174.900 -0.203 0.000 0.986 47 G CA -0.527 44.449 45.100 -0.207 0.000 0.651 47 G HN 0.349 nan 8.290 nan 0.000 0.523 48 H N 0.670 119.713 119.070 -0.045 0.000 2.562 48 H HA 0.455 7.042 4.556 3.384 0.000 0.352 48 H C -0.475 174.833 175.328 -0.032 0.000 1.125 48 H CA -0.216 55.795 56.048 -0.062 0.000 1.379 48 H CB 1.488 31.180 29.762 -0.118 0.000 1.464 48 H HN 0.202 nan 8.280 nan 0.000 0.563 49 D N 2.433 122.913 120.400 0.135 0.000 2.316 49 D HA 0.188 6.859 4.640 3.384 0.000 0.245 49 D C -0.776 175.660 176.300 0.227 0.000 1.171 49 D CA -0.323 53.780 54.000 0.172 0.000 0.856 49 D CB 0.473 41.419 40.800 0.243 0.000 1.090 49 D HN 0.090 nan 8.370 nan 0.000 0.476 50 V N 5.080 125.094 119.914 0.167 0.000 2.513 50 V HA 0.537 6.687 4.120 3.384 0.000 0.299 50 V C 0.296 176.442 176.094 0.087 0.000 1.035 50 V CA -0.777 61.602 62.300 0.132 0.000 0.889 50 V CB 1.821 33.655 31.823 0.018 0.000 0.988 50 V HN 0.420 nan 8.190 nan 0.000 0.440 51 R N 3.661 124.202 120.500 0.068 0.000 2.621 51 R HA 0.736 7.106 4.340 3.384 0.000 0.292 51 R C -1.274 174.980 176.300 -0.076 0.000 0.969 51 R CA -0.453 55.593 56.100 -0.091 0.000 0.887 51 R CB 2.195 32.296 30.300 -0.333 0.000 1.180 51 R HN 0.639 nan 8.270 nan 0.000 0.450 52 I N 3.539 124.060 120.570 -0.081 0.000 2.474 52 I HA 0.474 6.674 4.170 3.384 0.000 0.294 52 I C -0.548 175.528 176.117 -0.068 0.000 1.005 52 I CA -1.139 60.116 61.300 -0.075 0.000 1.113 52 I CB 1.988 39.955 38.000 -0.054 0.000 1.289 52 I HN 0.313 nan 8.210 nan 0.000 0.436 53 V N 2.852 122.720 119.914 -0.076 0.000 2.760 53 V HA 0.608 6.758 4.120 3.384 0.000 0.309 53 V C -0.601 175.459 176.094 -0.057 0.000 1.077 53 V CA -0.915 61.365 62.300 -0.034 0.000 0.910 53 V CB 1.822 33.652 31.823 0.011 0.000 1.008 53 V HN 0.693 nan 8.190 nan 0.000 0.424 54 R N 3.200 123.698 120.500 -0.004 0.000 2.254 54 R HA 0.674 7.044 4.340 3.384 0.000 0.318 54 R C 1.255 177.573 176.300 0.030 0.000 1.031 54 R CA 0.054 56.145 56.100 -0.016 0.000 0.905 54 R CB 1.900 32.202 30.300 0.004 0.000 1.050 54 R HN 1.005 nan 8.270 nan 0.000 0.456 55 A N 2.379 125.168 122.820 -0.052 0.000 1.902 55 A HA -0.164 6.186 4.320 3.384 0.000 0.217 55 A C 1.085 178.764 177.584 0.158 0.000 1.181 55 A CA 1.296 53.340 52.037 0.012 0.000 0.623 55 A CB -0.184 18.752 19.000 -0.107 0.000 0.818 55 A HN 0.678 nan 8.150 nan 0.000 0.443 56 D N 0.396 120.800 120.400 0.007 0.000 2.801 56 D HA 0.284 6.954 4.640 3.384 0.000 0.232 56 D C 0.075 176.405 176.300 0.049 0.000 1.128 56 D CA 0.663 54.647 54.000 -0.026 0.000 1.003 56 D CB -0.450 40.274 40.800 -0.128 0.000 1.110 56 D HN 0.416 nan 8.370 nan 0.000 0.477 57 S N -0.194 115.595 115.700 0.149 0.000 2.685 57 S HA 0.376 6.876 4.470 3.384 0.000 0.282 57 S C -0.440 174.162 174.600 0.003 0.000 1.159 57 S CA -1.011 57.250 58.200 0.101 0.000 0.833 57 S CB 1.350 64.635 63.200 0.141 0.000 1.151 57 S HN -0.094 nan 8.310 nan 0.000 0.485 58 D N 2.213 122.588 120.400 -0.042 0.000 2.934 58 D HA 0.240 6.910 4.640 3.384 0.000 0.237 58 D C -0.104 176.121 176.300 -0.125 0.000 1.158 58 D CA -0.025 53.883 54.000 -0.153 0.000 0.971 58 D CB -1.063 39.692 40.800 -0.074 0.000 1.123 58 D HN 0.540 nan 8.370 nan 0.000 0.467 59 Y N -0.953 119.379 120.300 0.053 0.000 2.426 59 Y HA 0.307 6.886 4.550 3.381 0.000 0.344 59 Y C 0.363 176.273 175.900 0.016 0.000 1.256 59 Y CA -1.297 56.834 58.100 0.051 0.000 1.451 59 Y CB 0.350 38.867 38.460 0.096 0.000 1.342 59 Y HN -0.141 nan 8.280 nan 0.000 0.600 60 D N 1.974 122.511 120.400 0.228 0.000 2.392 60 D HA 0.284 6.954 4.640 3.384 0.000 0.228 60 D C 0.884 177.285 176.300 0.167 0.000 1.074 60 D CA -0.610 53.471 54.000 0.135 0.000 0.838 60 D CB 1.355 42.200 40.800 0.075 0.000 1.067 60 D HN 0.610 nan 8.370 nan 0.000 0.511 61 V N 2.623 122.633 119.914 0.160 0.000 2.324 61 V HA -0.280 5.871 4.120 3.384 0.000 0.250 61 V C 1.924 178.038 176.094 0.035 0.000 1.060 61 V CA 1.305 63.650 62.300 0.075 0.000 1.042 61 V CB -0.696 31.164 31.823 0.062 0.000 0.650 61 V HN 0.489 nan 8.190 nan 0.000 0.450 62 K N 1.131 121.557 120.400 0.044 0.000 2.057 62 K HA -0.006 6.344 4.320 3.384 0.000 0.207 62 K C 2.503 179.130 176.600 0.046 0.000 1.049 62 K CA 1.558 57.866 56.287 0.035 0.000 0.931 62 K CB -0.582 31.935 32.500 0.029 0.000 0.714 62 K HN 0.590 nan 8.250 nan 0.000 0.440 63 A N 1.721 124.573 122.820 0.054 0.000 1.933 63 A HA -0.180 6.171 4.320 3.384 0.000 0.218 63 A C 1.914 179.549 177.584 0.085 0.000 1.175 63 A CA 1.463 53.534 52.037 0.057 0.000 0.628 63 A CB -0.250 18.784 19.000 0.055 0.000 0.814 63 A HN 0.164 nan 8.150 nan 0.000 0.444 64 E N -0.137 120.120 120.200 0.094 0.000 2.150 64 E HA -0.081 6.299 4.350 3.384 0.000 0.193 64 E C 2.174 178.899 176.600 0.207 0.000 0.985 64 E CA 1.096 57.586 56.400 0.149 0.000 0.814 64 E CB -0.640 29.050 29.700 -0.016 0.000 0.752 64 E HN 0.388 nan 8.360 nan 0.000 0.466 65 V N 1.729 121.694 119.914 0.085 0.000 2.343 65 V HA -0.240 5.911 4.120 3.384 0.000 0.247 65 V C 2.373 178.574 176.094 0.179 0.000 1.051 65 V CA 1.489 63.837 62.300 0.079 0.000 1.036 65 V CB -0.388 31.449 31.823 0.022 0.000 0.654 65 V HN 0.196 nan 8.190 nan 0.000 0.451 66 Q N -0.024 119.861 119.800 0.142 0.000 2.124 66 Q HA -0.145 6.226 4.340 3.384 0.000 0.202 66 Q C 2.157 178.285 176.000 0.213 0.000 0.977 66 Q CA 1.232 57.122 55.803 0.146 0.000 0.850 66 Q CB -0.691 28.096 28.738 0.083 0.000 0.901 66 Q HN 0.622 nan 8.270 nan 0.000 0.429 67 N N 0.011 118.840 118.700 0.215 0.000 2.166 67 N HA -0.098 6.672 4.740 3.384 0.000 0.186 67 N C 1.680 177.395 175.510 0.341 0.000 1.019 67 N CA 0.838 54.020 53.050 0.220 0.000 0.856 67 N CB -0.388 38.186 38.487 0.146 0.000 0.993 67 N HN 0.232 nan 8.380 nan 0.000 0.426 68 F N 1.101 121.152 119.950 0.168 0.000 2.113 68 F HA -0.006 6.550 4.527 3.382 0.000 0.297 68 F C 2.215 178.087 175.800 0.121 0.000 1.103 68 F CA 0.604 58.683 58.000 0.133 0.000 1.248 68 F CB -0.256 38.788 39.000 0.073 0.000 0.999 68 F HN -0.049 nan 8.300 nan 0.000 0.475 69 L N -1.571 119.827 121.223 0.292 0.000 2.131 69 L HA -0.239 6.131 4.340 3.384 0.000 0.210 69 L C 2.224 179.194 176.870 0.167 0.000 1.092 69 L CA 1.395 56.345 54.840 0.182 0.000 0.759 69 L CB -0.679 41.470 42.059 0.151 0.000 0.903 69 L HN 0.405 nan 8.230 nan 0.000 0.435 70 W N 1.135 122.450 121.300 0.025 0.000 2.409 70 W HA 0.076 6.766 4.660 3.383 0.000 0.299 70 W C 1.502 178.000 176.519 -0.036 0.000 1.203 70 W CA 0.577 57.919 57.345 -0.005 0.000 1.298 70 W CB -0.076 29.380 29.460 -0.007 0.000 1.127 70 W HN -0.019 nan 8.180 nan 0.000 0.528 71 A N 1.458 124.238 122.820 -0.068 0.000 2.425 71 A HA 0.070 6.420 4.320 3.384 0.000 0.242 71 A C 0.803 178.188 177.584 -0.332 0.000 1.077 71 A CA 0.642 52.428 52.037 -0.419 0.000 0.781 71 A CB 0.174 19.076 19.000 -0.162 0.000 1.020 71 A HN 0.410 nan 8.150 nan 0.000 0.494 72 D N -0.136 120.043 120.400 -0.369 0.000 2.379 72 D HA 0.172 6.843 4.640 3.384 0.000 0.218 72 D C -0.177 176.045 176.300 -0.130 0.000 1.006 72 D CA 1.055 54.925 54.000 -0.215 0.000 0.893 72 D CB 0.612 41.278 40.800 -0.223 0.000 1.019 72 D HN 0.238 nan 8.370 nan 0.000 0.503 73 V N 1.396 121.207 119.914 -0.172 0.000 2.709 73 V HA 0.361 6.512 4.120 3.384 0.000 0.308 73 V C -0.341 175.665 176.094 -0.147 0.000 1.062 73 V CA -0.828 61.423 62.300 -0.081 0.000 0.901 73 V CB 2.937 34.740 31.823 -0.033 0.000 1.003 73 V HN -0.266 nan 8.190 nan 0.000 0.425 74 V N 5.354 125.218 119.914 -0.083 0.000 2.409 74 V HA 0.518 6.668 4.120 3.384 0.000 0.291 74 V C -0.487 175.522 176.094 -0.142 0.000 1.020 74 V CA -0.504 61.648 62.300 -0.245 0.000 0.848 74 V CB 1.779 33.374 31.823 -0.379 0.000 0.990 74 V HN 0.592 nan 8.190 nan 0.000 0.430 75 I N 3.801 124.231 120.570 -0.234 0.000 2.354 75 I HA 0.359 6.559 4.170 3.384 0.000 0.292 75 I C -0.801 175.208 176.117 -0.180 0.000 0.989 75 I CA -0.649 60.608 61.300 -0.072 0.000 1.188 75 I CB 1.517 39.499 38.000 -0.030 0.000 1.342 75 I HN 0.703 nan 8.210 nan 0.000 0.457 76 W N 5.458 126.813 121.300 0.092 0.000 2.298 76 W HA 0.426 7.115 4.660 3.382 0.000 0.327 76 W C 0.412 176.890 176.519 -0.069 0.000 0.988 76 W CA -0.635 56.724 57.345 0.023 0.000 1.448 76 W CB 0.621 30.130 29.460 0.081 0.000 1.243 76 W HN 0.396 nan 8.180 nan 0.000 0.388 77 Q N 5.487 125.335 119.800 0.080 0.000 2.296 77 Q HA 0.624 6.995 4.340 3.384 0.000 0.257 77 Q C -0.390 175.585 176.000 -0.041 0.000 0.942 77 Q CA -0.041 55.759 55.803 -0.005 0.000 0.939 77 Q CB 0.628 29.353 28.738 -0.021 0.000 1.198 77 Q HN 0.562 nan 8.270 nan 0.000 0.429 78 M N 2.449 121.996 119.600 -0.089 0.000 2.562 78 M HA 0.681 7.191 4.480 3.384 0.000 0.281 78 M C -2.910 173.310 176.300 -0.134 0.000 1.195 78 M CA -1.933 53.283 55.300 -0.139 0.000 0.888 78 M CB 2.562 35.069 32.600 -0.154 0.000 1.731 78 M HN 0.274 nan 8.290 nan 0.000 0.493 79 P HA 0.349 nan 4.420 nan 0.000 0.278 79 P C -0.314 176.906 177.300 -0.134 0.000 1.258 79 P CA -0.059 62.965 63.100 -0.126 0.000 0.811 79 P CB 1.126 32.749 31.700 -0.129 0.000 1.063 80 G N 0.814 109.466 108.800 -0.246 0.000 2.338 80 G HA2 0.351 6.342 3.960 3.384 0.000 0.295 80 G HA3 0.351 6.342 3.960 3.384 0.000 0.295 80 G C -1.490 173.218 174.900 -0.320 0.000 1.132 80 G CA -0.217 44.468 45.100 -0.692 0.000 0.922 80 G HN 0.352 nan 8.290 nan 0.000 0.427 81 W N 2.570 123.617 121.300 -0.421 0.000 2.475 81 W HA 0.445 7.262 4.660 3.594 0.000 0.320 81 W C -0.551 175.882 176.519 -0.144 0.000 1.022 81 W CA -2.002 55.170 57.345 -0.289 0.000 1.240 81 W CB 0.461 29.890 29.460 -0.052 0.000 1.328 81 W HN 0.774 nan 8.180 nan 0.000 0.439 82 W N 6.686 127.987 121.300 0.002 0.000 6.840 82 W HA -0.319 6.378 4.660 3.395 0.000 0.413 82 W C 0.975 177.522 176.519 0.046 0.000 1.605 82 W CA 0.530 57.891 57.345 0.026 0.000 1.122 82 W CB -1.149 28.354 29.460 0.072 0.000 2.811 82 W HN 0.378 nan 8.180 nan 0.000 1.578 83 M N -2.745 116.883 119.600 0.047 0.000 2.961 83 M HA -0.197 6.314 4.480 3.384 0.000 0.198 83 M C 0.778 177.143 176.300 0.107 0.000 0.610 83 M CA 2.091 57.526 55.300 0.226 0.000 0.755 83 M CB -2.331 30.498 32.600 0.380 0.000 2.707 83 M HN 0.661 nan 8.290 nan 0.000 0.299 84 G N -1.275 107.544 108.800 0.031 0.000 2.650 84 G HA2 0.783 6.773 3.960 3.384 0.000 0.310 84 G HA3 0.783 6.773 3.960 3.384 0.000 0.310 84 G C -1.148 173.808 174.900 0.092 0.000 1.270 84 G CA 0.018 45.095 45.100 -0.039 0.000 0.810 84 G HN 0.725 nan 8.290 nan 0.000 0.493 85 A N 0.465 123.344 122.820 0.098 0.000 2.498 85 A HA 0.603 6.953 4.320 3.384 0.000 0.239 85 A C -2.037 175.581 177.584 0.057 0.000 1.068 85 A CA -0.392 51.669 52.037 0.040 0.000 0.766 85 A CB -0.493 18.563 19.000 0.095 0.000 1.003 85 A HN 0.351 nan 8.150 nan 0.000 0.497 86 P HA -0.056 nan 4.420 nan 0.000 0.269 86 P C 1.139 178.446 177.300 0.012 0.000 1.217 86 P CA -0.169 62.831 63.100 -0.167 0.000 0.783 86 P CB 0.285 31.396 31.700 -0.983 0.000 0.898 87 W N 1.796 123.176 121.300 0.133 0.000 2.350 87 W HA -0.209 6.467 4.660 3.360 0.000 0.289 87 W C 0.995 177.549 176.519 0.058 0.000 1.215 87 W CA 1.995 59.396 57.345 0.094 0.000 1.236 87 W CB -2.618 26.901 29.460 0.099 0.000 1.130 87 W HN 0.324 nan 8.180 nan 0.000 0.541 88 T N 0.117 114.216 114.554 -0.758 0.000 2.788 88 T HA -0.186 6.194 4.350 3.384 0.000 0.268 88 T C 1.966 176.554 174.700 -0.185 0.000 1.044 88 T CA 1.879 63.546 62.100 -0.723 0.000 1.139 88 T CB -1.017 67.282 68.868 -0.949 0.000 0.867 88 T HN 0.068 nan 8.240 nan 0.000 0.454 89 V N 1.594 121.415 119.914 -0.155 0.000 2.453 89 V HA -0.024 6.126 4.120 3.384 0.000 0.247 89 V C 2.753 178.903 176.094 0.093 0.000 1.048 89 V CA 1.703 64.012 62.300 0.015 0.000 1.049 89 V CB -0.633 31.197 31.823 0.011 0.000 0.672 89 V HN 0.380 nan 8.190 nan 0.000 0.457 90 K N 1.118 121.560 120.400 0.070 0.000 2.148 90 K HA -0.151 6.199 4.320 3.384 0.000 0.204 90 K C 2.091 178.728 176.600 0.061 0.000 1.050 90 K CA 1.507 57.819 56.287 0.041 0.000 0.942 90 K CB -0.342 32.208 32.500 0.083 0.000 0.724 90 K HN 0.406 nan 8.250 nan 0.000 0.446 91 K N -1.079 119.414 120.400 0.156 0.000 2.148 91 K HA -0.171 6.179 4.320 3.384 0.000 0.204 91 K C 2.015 178.727 176.600 0.187 0.000 1.050 91 K CA 1.132 57.541 56.287 0.204 0.000 0.942 91 K CB -0.301 32.393 32.500 0.323 0.000 0.724 91 K HN 0.202 nan 8.250 nan 0.000 0.446 92 Y N 1.475 121.789 120.300 0.024 0.000 2.145 92 Y HA -0.192 6.389 4.550 3.384 0.000 0.286 92 Y C 1.715 177.532 175.900 -0.138 0.000 1.145 92 Y CA 1.646 59.650 58.100 -0.161 0.000 1.148 92 Y CB -0.103 38.264 38.460 -0.155 0.000 0.981 92 Y HN -0.007 nan 8.280 nan 0.000 0.507 93 I N 0.018 120.623 120.570 0.058 0.000 2.142 93 I HA -0.322 5.879 4.170 3.384 0.000 0.240 93 I C 1.990 177.945 176.117 -0.269 0.000 1.078 93 I CA 1.702 62.795 61.300 -0.344 0.000 1.343 93 I CB -0.549 37.008 38.000 -0.738 0.000 1.046 93 I HN 0.193 nan 8.210 nan 0.000 0.405 94 D N 0.937 121.244 120.400 -0.155 0.000 2.158 94 D HA -0.196 6.474 4.640 3.384 0.000 0.197 94 D C 1.732 178.026 176.300 -0.010 0.000 0.995 94 D CA 1.394 55.351 54.000 -0.073 0.000 0.846 94 D CB -0.367 40.420 40.800 -0.022 0.000 0.941 94 D HN 0.338 nan 8.370 nan 0.000 0.456 95 D N -0.321 120.076 120.400 -0.005 0.000 2.085 95 D HA -0.061 6.609 4.640 3.384 0.000 0.199 95 D C 2.369 178.652 176.300 -0.029 0.000 0.981 95 D CA 0.495 54.509 54.000 0.023 0.000 0.834 95 D CB -0.335 40.535 40.800 0.117 0.000 0.992 95 D HN 0.039 nan 8.370 nan 0.000 0.457 96 V N 0.788 120.596 119.914 -0.176 0.000 2.323 96 V HA -0.184 5.967 4.120 3.384 0.000 0.244 96 V C 2.228 178.341 176.094 0.033 0.000 1.041 96 V CA 1.136 63.320 62.300 -0.194 0.000 1.025 96 V CB -0.528 30.965 31.823 -0.550 0.000 0.656 96 V HN 0.039 nan 8.190 nan 0.000 0.451 97 F N 1.177 121.012 119.950 -0.191 0.000 2.134 97 F HA -0.144 6.416 4.527 3.388 0.000 0.299 97 F C 2.631 178.488 175.800 0.095 0.000 1.097 97 F CA 1.771 59.718 58.000 -0.090 0.000 1.264 97 F CB -1.516 37.412 39.000 -0.119 0.000 1.001 97 F HN 0.113 nan 8.300 nan 0.000 0.479 98 T N -0.934 113.777 114.554 0.261 0.000 2.777 98 T HA -0.210 6.170 4.350 3.384 0.000 0.266 98 T C 1.795 176.629 174.700 0.223 0.000 1.040 98 T CA 1.534 63.787 62.100 0.256 0.000 1.141 98 T CB -0.257 68.692 68.868 0.135 0.000 0.868 98 T HN 0.121 nan 8.240 nan 0.000 0.444 99 E N 1.315 121.592 120.200 0.129 0.000 2.204 99 E HA -0.037 6.344 4.350 3.384 0.000 0.195 99 E C 2.073 178.714 176.600 0.068 0.000 0.990 99 E CA 1.181 57.629 56.400 0.079 0.000 0.821 99 E CB -0.756 28.964 29.700 0.033 0.000 0.750 99 E HN 0.470 nan 8.360 nan 0.000 0.477 100 G N -0.678 108.173 108.800 0.087 0.000 2.956 100 G HA2 -0.174 5.817 3.960 3.384 0.000 0.207 100 G HA3 -0.174 5.817 3.960 3.384 0.000 0.207 100 G C 0.060 174.959 174.900 -0.002 0.000 1.162 100 G CA -0.058 45.067 45.100 0.041 0.000 0.796 100 G HN 0.433 nan 8.290 nan 0.000 0.527 101 H N -0.126 118.840 119.070 -0.173 0.000 3.026 101 H HA 0.326 6.912 4.556 3.384 0.000 0.289 101 H C 1.417 176.527 175.328 -0.362 0.000 1.022 101 H CA 0.448 56.127 56.048 -0.615 0.000 1.477 101 H CB 0.100 29.622 29.762 -0.399 0.000 1.510 101 H HN 0.215 nan 8.280 nan 0.000 0.535 102 G N 3.243 111.749 108.800 -0.489 0.000 2.231 102 G HA2 -0.315 5.675 3.960 3.384 0.000 0.206 102 G HA3 -0.315 5.675 3.960 3.384 0.000 0.206 102 G C 0.868 175.652 174.900 -0.194 0.000 0.996 102 G CA 0.534 45.409 45.100 -0.376 0.000 0.645 102 G HN 0.733 nan 8.290 nan 0.000 0.498 103 T N -2.501 111.967 114.554 -0.143 0.000 3.250 103 T HA 0.391 6.771 4.350 3.384 0.000 0.265 103 T C 2.136 176.820 174.700 -0.026 0.000 0.973 103 T CA 0.732 62.794 62.100 -0.063 0.000 1.040 103 T CB -0.173 68.677 68.868 -0.031 0.000 1.167 103 T HN 0.244 nan 8.240 nan 0.000 0.471 104 L N 0.142 121.358 121.223 -0.012 0.000 2.354 104 L HA 0.435 6.806 4.340 3.384 0.000 0.212 104 L C 0.438 177.381 176.870 0.121 0.000 1.091 104 L CA 0.044 54.905 54.840 0.035 0.000 0.828 104 L CB 0.052 42.094 42.059 -0.029 0.000 0.973 104 L HN 0.542 nan 8.230 nan 0.000 0.461 105 Y N -3.965 116.331 120.300 -0.005 0.000 2.592 105 Y HA 0.669 7.250 4.550 3.385 0.000 0.334 105 Y C 0.034 175.996 175.900 0.103 0.000 1.136 105 Y CA -0.805 57.294 58.100 -0.001 0.000 1.042 105 Y CB 1.087 39.549 38.460 0.003 0.000 1.325 105 Y HN -0.205 nan 8.280 nan 0.000 0.457 106 A N 1.944 124.771 122.820 0.013 0.000 1.963 106 A HA 0.595 6.946 4.320 3.384 0.000 0.207 106 A C 0.648 178.349 177.584 0.194 0.000 1.243 106 A CA 1.250 53.286 52.037 -0.003 0.000 0.728 106 A CB -0.599 18.390 19.000 -0.018 0.000 0.895 106 A HN 1.478 nan 8.150 nan 0.000 0.467 107 S N -1.185 114.653 115.700 0.229 0.000 2.761 107 S HA 0.282 6.782 4.470 3.384 0.000 0.290 107 S C -0.501 174.092 174.600 -0.012 0.000 1.222 107 S CA 0.266 58.605 58.200 0.231 0.000 0.954 107 S CB 0.062 63.343 63.200 0.136 0.000 1.281 107 S HN 0.243 nan 8.310 nan 0.000 0.527 108 D N -0.464 119.939 120.400 0.005 0.000 2.349 108 D HA 0.410 7.081 4.640 3.384 0.000 0.224 108 D C 1.450 177.587 176.300 -0.272 0.000 1.029 108 D CA 1.004 54.856 54.000 -0.247 0.000 0.879 108 D CB -0.231 40.584 40.800 0.025 0.000 0.906 108 D HN 1.514 nan 8.370 nan 0.000 0.528 109 G N 0.012 108.727 108.800 -0.142 0.000 2.308 109 G HA2 -0.297 5.693 3.960 3.384 0.000 0.221 109 G HA3 -0.297 5.693 3.960 3.384 0.000 0.221 109 G C 0.395 175.286 174.900 -0.015 0.000 1.032 109 G CA -0.203 44.841 45.100 -0.094 0.000 0.623 109 G HN 0.420 nan 8.290 nan 0.000 0.506 110 R N 2.191 122.708 120.500 0.028 0.000 2.590 110 R HA 0.453 6.824 4.340 3.384 0.000 0.274 110 R C 1.230 177.557 176.300 0.046 0.000 1.061 110 R CA 0.576 56.709 56.100 0.055 0.000 1.081 110 R CB 0.344 30.701 30.300 0.095 0.000 0.984 110 R HN 0.490 nan 8.270 nan 0.000 0.448 115 P HA -0.154 nan 4.420 nan 0.000 0.169 115 P C -0.188 177.125 177.300 0.021 0.000 0.878 115 P CA 1.314 64.428 63.100 0.023 0.000 0.999 115 P CB -0.116 31.596 31.700 0.020 0.000 1.234 116 S N 1.202 116.916 115.700 0.024 0.000 4.027 116 S HA -0.028 6.473 4.470 3.384 0.000 0.102 116 S C -0.298 174.316 174.600 0.024 0.000 0.835 116 S CA -0.323 57.890 58.200 0.021 0.000 1.442 116 S CB -0.352 62.858 63.200 0.015 0.000 1.225 116 S HN 0.271 nan 8.310 nan 0.000 0.336 117 K N 2.469 122.882 120.400 0.022 0.000 2.339 117 K HA 0.366 6.716 4.320 3.384 0.000 0.286 117 K C -0.359 176.263 176.600 0.036 0.000 1.050 117 K CA -0.240 56.058 56.287 0.019 0.000 0.956 117 K CB 0.739 33.243 32.500 0.006 0.000 0.990 117 K HN 0.126 nan 8.250 nan 0.000 0.475 118 K N 1.612 122.039 120.400 0.045 0.000 2.240 118 K HA 0.165 6.516 4.320 3.384 0.000 0.237 118 K C -0.252 176.414 176.600 0.110 0.000 1.027 118 K CA -0.861 55.479 56.287 0.088 0.000 0.937 118 K CB 0.306 32.863 32.500 0.095 0.000 1.171 118 K HN 0.415 nan 8.250 nan 0.000 0.479 119 Y N 0.295 120.628 120.300 0.056 0.000 2.712 119 Y HA 0.137 6.717 4.550 3.383 0.000 0.333 119 Y C 1.167 177.128 175.900 0.102 0.000 1.225 119 Y CA 2.015 60.172 58.100 0.095 0.000 1.499 119 Y CB 0.024 38.551 38.460 0.112 0.000 1.288 119 Y HN 0.870 nan 8.280 nan 0.000 0.575 120 G N 2.928 111.405 108.800 -0.538 0.000 2.132 120 G HA2 -0.271 5.720 3.960 3.384 0.000 0.234 120 G HA3 -0.271 5.720 3.960 3.384 0.000 0.234 120 G C 0.386 175.080 174.900 -0.343 0.000 0.989 120 G CA 0.482 45.331 45.100 -0.419 0.000 0.676 120 G HN 1.354 nan 8.290 nan 0.000 0.522 121 S N -1.194 114.321 115.700 -0.309 0.000 2.663 121 S HA 0.530 7.030 4.470 3.384 0.000 0.243 121 S C 1.377 175.851 174.600 -0.209 0.000 1.009 121 S CA 0.809 58.892 58.200 -0.194 0.000 0.988 121 S CB 1.080 64.227 63.200 -0.088 0.000 0.896 121 S HN 1.439 nan 8.310 nan 0.000 0.502 122 G N 0.910 109.505 108.800 -0.341 0.000 3.707 122 G HA2 0.541 6.531 3.960 3.384 0.000 0.286 122 G HA3 0.541 6.531 3.960 3.384 0.000 0.286 122 G C 0.538 175.323 174.900 -0.191 0.000 1.112 122 G CA -0.167 44.799 45.100 -0.223 0.000 0.861 122 G HN 0.603 nan 8.290 nan 0.000 0.534 123 G N -0.597 108.074 108.800 -0.214 0.000 2.606 123 G HA2 0.406 6.396 3.960 3.384 0.000 0.252 123 G HA3 0.406 6.396 3.960 3.384 0.000 0.252 123 G C 0.595 175.476 174.900 -0.032 0.000 1.206 123 G CA -0.491 44.546 45.100 -0.105 0.000 0.861 123 G HN 0.225 nan 8.290 nan 0.000 0.561 124 L N 0.121 121.349 121.223 0.009 0.000 2.920 124 L HA 0.148 6.519 4.340 3.384 0.000 0.257 124 L C 1.187 178.064 176.870 0.012 0.000 1.150 124 L CA 0.080 54.920 54.840 0.001 0.000 0.959 124 L CB 0.821 42.876 42.059 -0.007 0.000 1.321 124 L HN 0.442 nan 8.230 nan 0.000 0.555 125 V N -2.961 116.970 119.914 0.028 0.000 2.894 125 V HA 0.317 6.468 4.120 3.384 0.000 0.373 125 V C 0.106 176.227 176.094 0.045 0.000 1.286 125 V CA -0.680 61.644 62.300 0.041 0.000 1.331 125 V CB -0.306 31.558 31.823 0.068 0.000 1.415 125 V HN 0.126 nan 8.190 nan 0.000 0.585 126 Q N 1.495 121.312 119.800 0.029 0.000 2.386 126 Q HA 0.526 6.896 4.340 3.384 0.000 0.282 126 Q C 1.455 177.473 176.000 0.029 0.000 1.050 126 Q CA 1.823 57.645 55.803 0.031 0.000 0.918 126 Q CB 0.641 29.387 28.738 0.014 0.000 1.266 126 Q HN 1.002 nan 8.270 nan 0.000 0.423 127 G N 0.992 109.813 108.800 0.034 0.000 2.279 127 G HA2 -0.252 5.739 3.960 3.384 0.000 0.223 127 G HA3 -0.252 5.739 3.960 3.384 0.000 0.223 127 G C -0.029 174.886 174.900 0.025 0.000 1.015 127 G CA -0.036 45.076 45.100 0.020 0.000 0.621 127 G HN 0.441 nan 8.290 nan 0.000 0.506 128 K N 0.789 121.219 120.400 0.049 0.000 2.126 128 K HA 0.610 6.960 4.320 3.384 0.000 0.257 128 K C 0.013 176.680 176.600 0.111 0.000 1.007 128 K CA -0.271 56.051 56.287 0.059 0.000 0.928 128 K CB 0.714 33.259 32.500 0.075 0.000 1.013 128 K HN 0.056 nan 8.250 nan 0.000 0.473 129 K N 1.421 121.888 120.400 0.113 0.000 2.400 129 K HA 0.388 6.738 4.320 3.384 0.000 0.246 129 K C -1.017 175.739 176.600 0.260 0.000 0.995 129 K CA -0.825 55.551 56.287 0.147 0.000 0.840 129 K CB 1.752 34.290 32.500 0.063 0.000 1.293 129 K HN 0.633 nan 8.250 nan 0.000 0.445 130 Y N -1.680 118.744 120.300 0.208 0.000 2.562 130 Y HA 0.729 7.308 4.550 3.383 0.000 0.345 130 Y C -1.005 175.091 175.900 0.327 0.000 1.045 130 Y CA -1.188 57.090 58.100 0.296 0.000 1.028 130 Y CB 1.950 40.689 38.460 0.465 0.000 1.297 130 Y HN 0.527 nan 8.280 nan 0.000 0.463 131 M N 4.677 124.530 119.600 0.422 0.000 2.433 131 M HA 0.604 7.114 4.480 3.384 0.000 0.290 131 M C -2.345 174.213 176.300 0.430 0.000 1.173 131 M CA -0.805 54.688 55.300 0.322 0.000 0.905 131 M CB 2.218 35.008 32.600 0.317 0.000 1.692 131 M HN 0.861 nan 8.290 nan 0.000 0.462 132 L N 2.430 123.822 121.223 0.280 0.000 2.295 132 L HA 0.532 6.903 4.340 3.384 0.000 0.285 132 L C -0.267 176.620 176.870 0.029 0.000 1.035 132 L CA -0.542 54.360 54.840 0.104 0.000 0.806 132 L CB 1.775 43.728 42.059 -0.176 0.000 1.214 132 L HN 0.686 nan 8.230 nan 0.000 0.426 133 S N 4.647 120.344 115.700 -0.004 0.000 2.669 133 S HA 0.678 7.179 4.470 3.384 0.000 0.315 133 S C -0.654 173.855 174.600 -0.152 0.000 1.106 133 S CA -0.570 57.596 58.200 -0.056 0.000 1.107 133 S CB 0.273 63.426 63.200 -0.079 0.000 0.990 133 S HN 0.454 nan 8.310 nan 0.000 0.471 134 L N 3.466 124.558 121.223 -0.218 0.000 2.332 134 L HA 0.786 7.156 4.340 3.384 0.000 0.269 134 L C 0.072 176.869 176.870 -0.122 0.000 1.016 134 L CA -0.959 53.779 54.840 -0.170 0.000 0.809 134 L CB 2.141 44.059 42.059 -0.236 0.000 1.280 134 L HN 0.654 nan 8.230 nan 0.000 0.447 135 T N -2.968 111.619 114.554 0.056 0.000 2.937 135 T HA 0.585 6.965 4.350 3.384 0.000 0.297 135 T C -1.494 173.365 174.700 0.266 0.000 0.991 135 T CA -0.517 61.604 62.100 0.035 0.000 0.990 135 T CB 0.707 69.547 68.868 -0.046 0.000 0.991 135 T HN 0.425 nan 8.240 nan 0.000 0.440 136 W N 2.120 123.382 121.300 -0.063 0.000 2.950 136 W HA 0.548 7.268 4.660 3.433 0.000 0.340 136 W C 1.286 177.833 176.519 0.046 0.000 1.139 136 W CA -1.240 56.135 57.345 0.051 0.000 1.188 136 W CB 2.074 31.635 29.460 0.169 0.000 1.426 136 W HN 0.785 nan 8.180 nan 0.000 0.531 137 N N 1.221 120.074 118.700 0.256 0.000 2.207 137 N HA -0.036 6.735 4.740 3.384 0.000 0.182 137 N C 0.648 176.290 175.510 0.219 0.000 1.020 137 N CA 0.722 53.870 53.050 0.163 0.000 0.858 137 N CB 0.101 38.627 38.487 0.066 0.000 0.991 137 N HN 0.410 nan 8.380 nan 0.000 0.427 138 A N 2.429 125.465 122.820 0.360 0.000 2.531 138 A HA 0.191 6.541 4.320 3.384 0.000 0.236 138 A C -2.187 175.580 177.584 0.305 0.000 1.062 138 A CA -0.821 51.420 52.037 0.341 0.000 0.760 138 A CB -0.060 19.264 19.000 0.539 0.000 0.995 138 A HN 0.366 nan 8.150 nan 0.000 0.501 139 P HA 0.169 nan 4.420 nan 0.000 0.278 139 P C 0.646 178.086 177.300 0.234 0.000 1.258 139 P CA -0.474 62.726 63.100 0.166 0.000 0.811 139 P CB 0.785 32.546 31.700 0.101 0.000 1.063 140 M N 1.838 121.544 119.600 0.176 0.000 2.117 140 M HA -0.190 6.320 4.480 3.384 0.000 0.262 140 M C 1.994 178.429 176.300 0.225 0.000 1.065 140 M CA 1.987 57.402 55.300 0.191 0.000 1.114 140 M CB -1.427 31.203 32.600 0.050 0.000 1.361 140 M HN 0.508 nan 8.290 nan 0.000 0.408 141 E N -0.470 119.815 120.200 0.141 0.000 2.219 141 E HA -0.208 6.172 4.350 3.384 0.000 0.198 141 E C 1.753 178.424 176.600 0.119 0.000 0.998 141 E CA 1.436 57.904 56.400 0.112 0.000 0.818 141 E CB -0.700 29.043 29.700 0.072 0.000 0.741 141 E HN 0.591 nan 8.360 nan 0.000 0.477 142 A N 0.474 123.363 122.820 0.115 0.000 2.019 142 A HA -0.062 6.288 4.320 3.384 0.000 0.219 142 A C 1.685 179.309 177.584 0.065 0.000 1.164 142 A CA 1.012 53.061 52.037 0.021 0.000 0.644 142 A CB -0.607 18.349 19.000 -0.072 0.000 0.805 142 A HN 0.342 nan 8.150 nan 0.000 0.449 143 F N -0.023 120.044 119.950 0.195 0.000 2.387 143 F HA -0.011 6.543 4.527 3.379 0.000 0.294 143 F C 2.725 178.580 175.800 0.092 0.000 1.093 143 F CA 1.606 59.710 58.000 0.173 0.000 1.420 143 F CB -0.078 38.903 39.000 -0.032 0.000 1.086 143 F HN 0.327 nan 8.300 nan 0.000 0.531 144 T N -3.799 110.901 114.554 0.243 0.000 3.039 144 T HA 0.056 6.436 4.350 3.384 0.000 0.250 144 T C 0.739 175.506 174.700 0.112 0.000 1.052 144 T CA -0.006 62.183 62.100 0.147 0.000 1.125 144 T CB -0.286 68.645 68.868 0.106 0.000 0.908 144 T HN -0.157 nan 8.240 nan 0.000 0.473 145 E N 2.511 122.773 120.200 0.103 0.000 2.491 145 E HA 0.072 6.452 4.350 3.384 0.000 0.250 145 E C 0.745 177.399 176.600 0.089 0.000 1.061 145 E CA 0.067 56.515 56.400 0.080 0.000 0.942 145 E CB 0.778 30.517 29.700 0.065 0.000 0.957 145 E HN 0.566 nan 8.360 nan 0.000 0.480 146 K N 1.860 122.310 120.400 0.084 0.000 2.228 146 K HA -0.197 6.153 4.320 3.384 0.000 0.205 146 K C 0.976 177.645 176.600 0.114 0.000 1.045 146 K CA 1.702 58.046 56.287 0.095 0.000 0.931 146 K CB 0.083 32.624 32.500 0.069 0.000 0.727 146 K HN 0.472 nan 8.250 nan 0.000 0.458 147 D N -0.423 120.034 120.400 0.094 0.000 2.402 147 D HA -0.001 6.670 4.640 3.384 0.000 0.216 147 D C 0.408 176.769 176.300 0.102 0.000 1.128 147 D CA -0.053 54.008 54.000 0.103 0.000 0.833 147 D CB 0.265 41.105 40.800 0.066 0.000 0.971 147 D HN 0.156 nan 8.370 nan 0.000 0.503 148 Q N -0.457 119.391 119.800 0.080 0.000 2.162 148 Q HA 0.248 6.619 4.340 3.384 0.000 0.197 148 Q C 0.676 176.659 176.000 -0.027 0.000 1.013 148 Q CA -0.878 54.949 55.803 0.040 0.000 1.040 148 Q CB 1.298 30.050 28.738 0.024 0.000 1.114 148 Q HN -0.003 nan 8.270 nan 0.000 0.547 149 F N 0.376 120.138 119.950 -0.313 0.000 2.063 149 F HA -0.259 6.301 4.527 3.388 0.000 0.297 149 F C 0.342 175.669 175.800 -0.790 0.000 1.099 149 F CA 1.219 58.876 58.000 -0.572 0.000 1.220 149 F CB 0.180 38.703 39.000 -0.795 0.000 0.972 149 F HN 0.329 nan 8.300 nan 0.000 0.487 150 F N 0.521 120.266 119.950 -0.342 0.000 2.334 150 F HA 0.210 6.762 4.527 3.375 0.000 0.367 150 F C 0.554 176.182 175.800 -0.286 0.000 1.115 150 F CA -1.228 56.506 58.000 -0.442 0.000 1.116 150 F CB 0.028 38.847 39.000 -0.303 0.000 1.230 150 F HN -0.071 nan 8.300 nan 0.000 0.484 151 H N 2.931 122.051 119.070 0.083 0.000 4.930 151 H HA 0.025 6.613 4.556 3.387 0.000 0.188 151 H C 1.684 177.059 175.328 0.078 0.000 0.742 151 H CA 0.654 56.736 56.048 0.056 0.000 1.264 151 H CB -0.901 28.876 29.762 0.025 0.000 1.355 151 H HN 0.989 nan 8.280 nan 0.000 0.937 152 G N 0.058 108.958 108.800 0.165 0.000 2.162 152 G HA2 -0.390 5.601 3.960 3.384 0.000 0.260 152 G HA3 -0.390 5.601 3.960 3.384 0.000 0.260 152 G C 1.369 176.347 174.900 0.130 0.000 0.976 152 G CA 0.678 45.863 45.100 0.141 0.000 0.655 152 G HN 0.548 nan 8.290 nan 0.000 0.533 153 V N -1.811 118.187 119.914 0.140 0.000 2.913 153 V HA 0.449 6.599 4.120 3.384 0.000 0.260 153 V C 1.820 177.967 176.094 0.090 0.000 1.098 153 V CA 1.353 63.715 62.300 0.105 0.000 1.121 153 V CB -0.927 30.953 31.823 0.095 0.000 0.714 153 V HN 2.419 nan 8.190 nan 0.000 0.487 154 G N -0.691 108.188 108.800 0.131 0.000 2.756 154 G HA2 -0.147 5.844 3.960 3.384 0.000 0.678 154 G HA3 -0.147 5.844 3.960 3.384 0.000 0.678 154 G C 0.027 174.955 174.900 0.046 0.000 1.349 154 G CA -0.354 44.802 45.100 0.093 0.000 0.847 154 G HN 0.612 nan 8.290 nan 0.000 0.548 155 V N 0.224 120.013 119.914 -0.209 0.000 2.295 155 V HA -0.118 6.032 4.120 3.384 0.000 0.246 155 V C 2.568 178.624 176.094 -0.063 0.000 1.049 155 V CA 2.794 64.816 62.300 -0.463 0.000 1.024 155 V CB -0.575 30.806 31.823 -0.737 0.000 0.648 155 V HN 0.741 nan 8.190 nan 0.000 0.447 156 D N 0.452 120.854 120.400 0.004 0.000 2.263 156 D HA -0.078 6.593 4.640 3.384 0.000 0.208 156 D C 2.089 178.499 176.300 0.182 0.000 0.971 156 D CA 1.359 55.459 54.000 0.166 0.000 0.867 156 D CB -0.292 40.517 40.800 0.016 0.000 0.929 156 D HN 0.499 nan 8.370 nan 0.000 0.492 157 G N 0.240 109.095 108.800 0.092 0.000 2.396 157 G HA2 -0.130 5.861 3.960 3.384 0.000 0.214 157 G HA3 -0.130 5.861 3.960 3.384 0.000 0.214 157 G C 1.788 176.722 174.900 0.057 0.000 1.166 157 G CA 0.185 45.333 45.100 0.079 0.000 0.793 157 G HN 0.220 nan 8.290 nan 0.000 0.533 158 V N -0.249 119.653 119.914 -0.020 0.000 2.594 158 V HA -0.099 6.051 4.120 3.384 0.000 0.253 158 V C 1.752 177.766 176.094 -0.132 0.000 1.069 158 V CA 1.114 63.309 62.300 -0.173 0.000 1.082 158 V CB -0.546 31.024 31.823 -0.421 0.000 0.680 158 V HN 0.455 nan 8.190 nan 0.000 0.469 159 Y N -0.875 119.451 120.300 0.043 0.000 2.625 159 Y HA 0.251 6.829 4.550 3.380 0.000 0.285 159 Y C 1.705 177.744 175.900 0.231 0.000 1.168 159 Y CA -0.260 57.893 58.100 0.089 0.000 1.250 159 Y CB 0.232 38.660 38.460 -0.054 0.000 1.130 159 Y HN 0.087 nan 8.280 nan 0.000 0.526 160 L N 2.654 124.061 121.223 0.306 0.000 1.990 160 L HA -0.162 6.208 4.340 3.384 0.000 0.213 160 L C -0.654 176.367 176.870 0.251 0.000 1.072 160 L CA 2.282 57.295 54.840 0.289 0.000 0.755 160 L CB -1.458 40.697 42.059 0.160 0.000 0.889 160 L HN 0.134 nan 8.230 nan 0.000 0.432 161 P HA -0.248 nan 4.420 nan 0.000 0.216 161 P C 1.890 179.226 177.300 0.060 0.000 1.153 161 P CA 1.507 64.661 63.100 0.091 0.000 0.848 161 P CB -0.406 31.322 31.700 0.046 0.000 0.787 162 F N 0.502 120.436 119.950 -0.026 0.000 2.186 162 F HA -0.173 6.386 4.527 3.387 0.000 0.299 162 F C 2.626 178.322 175.800 -0.174 0.000 1.090 162 F CA 1.526 59.437 58.000 -0.148 0.000 1.307 162 F CB -0.726 38.222 39.000 -0.088 0.000 1.019 162 F HN -0.071 nan 8.300 nan 0.000 0.489 163 H N 0.368 119.592 119.070 0.257 0.000 2.321 163 H HA -0.098 6.489 4.556 3.385 0.000 0.300 163 H C 2.157 177.524 175.328 0.065 0.000 1.087 163 H CA 1.520 57.710 56.048 0.237 0.000 1.319 163 H CB -0.149 29.814 29.762 0.336 0.000 1.379 163 H HN 0.137 nan 8.280 nan 0.000 0.501 164 K N 0.684 121.206 120.400 0.203 0.000 2.211 164 K HA 0.008 6.358 4.320 3.384 0.000 0.203 164 K C 2.193 178.829 176.600 0.059 0.000 1.050 164 K CA 0.759 57.133 56.287 0.145 0.000 0.945 164 K CB -0.293 32.296 32.500 0.148 0.000 0.732 164 K HN 0.223 nan 8.250 nan 0.000 0.451 165 A N 1.658 124.419 122.820 -0.098 0.000 1.898 165 A HA -0.185 6.166 4.320 3.384 0.000 0.216 165 A C 1.928 179.565 177.584 0.089 0.000 1.181 165 A CA 1.800 53.751 52.037 -0.143 0.000 0.620 165 A CB -0.552 18.166 19.000 -0.471 0.000 0.819 165 A HN 0.343 nan 8.150 nan 0.000 0.442 166 N N -0.331 118.315 118.700 -0.090 0.000 2.216 166 N HA -0.093 6.677 4.740 3.384 0.000 0.183 166 N C 1.856 177.386 175.510 0.032 0.000 1.017 166 N CA 1.319 54.329 53.050 -0.066 0.000 0.861 166 N CB -0.226 37.783 38.487 -0.795 0.000 0.986 166 N HN 0.604 nan 8.380 nan 0.000 0.428 167 Q N -0.812 119.041 119.800 0.088 0.000 2.291 167 Q HA -0.049 6.321 4.340 3.384 0.000 0.205 167 Q C 1.154 177.244 176.000 0.151 0.000 0.970 167 Q CA 0.527 56.445 55.803 0.191 0.000 0.876 167 Q CB -0.077 28.802 28.738 0.235 0.000 0.935 167 Q HN 0.388 nan 8.270 nan 0.000 0.455 168 F N 0.549 120.486 119.950 -0.021 0.000 2.269 168 F HA -0.156 6.402 4.527 3.385 0.000 0.301 168 F C 1.268 177.020 175.800 -0.080 0.000 1.082 168 F CA 0.854 58.795 58.000 -0.099 0.000 1.360 168 F CB 0.270 39.171 39.000 -0.164 0.000 1.041 168 F HN 0.030 nan 8.300 nan 0.000 0.512 169 L N -0.190 121.069 121.223 0.060 0.000 2.554 169 L HA 0.264 6.635 4.340 3.384 0.000 0.226 169 L C 2.003 178.879 176.870 0.010 0.000 1.137 169 L CA 1.021 55.866 54.840 0.009 0.000 0.863 169 L CB -0.916 41.111 42.059 -0.053 0.000 0.985 169 L HN 0.345 nan 8.230 nan 0.000 0.451 170 G N -1.848 106.964 108.800 0.019 0.000 2.179 170 G HA2 -0.256 5.735 3.960 3.384 0.000 0.220 170 G HA3 -0.256 5.735 3.960 3.384 0.000 0.220 170 G C 0.503 175.462 174.900 0.099 0.000 0.990 170 G CA -0.049 45.072 45.100 0.034 0.000 0.646 170 G HN 0.218 nan 8.290 nan 0.000 0.517 171 M N 0.987 120.684 119.600 0.161 0.000 2.243 171 M HA 0.431 6.941 4.480 3.384 0.000 0.341 171 M C 0.384 176.901 176.300 0.362 0.000 1.130 171 M CA 0.515 55.975 55.300 0.266 0.000 1.162 171 M CB 0.583 33.400 32.600 0.361 0.000 1.497 171 M HN 0.254 nan 8.290 nan 0.000 0.456 172 E N 3.262 123.639 120.200 0.293 0.000 2.207 172 E HA 0.456 6.836 4.350 3.384 0.000 0.270 172 E C -2.440 174.133 176.600 -0.044 0.000 0.927 172 E CA -1.950 54.559 56.400 0.182 0.000 0.799 172 E CB 1.397 31.140 29.700 0.072 0.000 1.172 172 E HN 0.331 nan 8.360 nan 0.000 0.404 173 P HA 0.207 nan 4.420 nan 0.000 0.282 173 P C -0.815 176.297 177.300 -0.313 0.000 1.249 173 P CA -0.247 62.444 63.100 -0.681 0.000 0.806 173 P CB 1.167 32.616 31.700 -0.418 0.000 0.984 174 L N 2.913 123.976 121.223 -0.268 0.000 2.303 174 L HA 0.499 6.869 4.340 3.384 0.000 0.266 174 L C -2.155 174.688 176.870 -0.044 0.000 1.011 174 L CA -2.794 51.966 54.840 -0.134 0.000 0.818 174 L CB 1.478 43.472 42.059 -0.109 0.000 1.326 174 L HN 0.180 nan 8.230 nan 0.000 0.435 175 P HA -0.017 nan 4.420 nan 0.000 0.261 175 P C -0.739 176.707 177.300 0.243 0.000 1.173 175 P CA 0.268 63.413 63.100 0.075 0.000 0.760 175 P CB 0.254 31.967 31.700 0.022 0.000 0.783 176 T N 3.956 118.610 114.554 0.167 0.000 2.907 176 T HA 0.308 6.689 4.350 3.384 0.000 0.298 176 T C -0.302 174.427 174.700 0.049 0.000 1.017 176 T CA 0.242 62.405 62.100 0.106 0.000 1.118 176 T CB -0.042 68.822 68.868 -0.006 0.000 0.948 176 T HN 0.168 nan 8.240 nan 0.000 0.531 177 F N 3.940 123.736 119.950 -0.257 0.000 2.469 177 F HA 0.780 7.338 4.527 3.384 0.000 0.332 177 F C -0.763 174.818 175.800 -0.365 0.000 1.103 177 F CA -1.379 56.356 58.000 -0.442 0.000 0.979 177 F CB 0.824 39.411 39.000 -0.689 0.000 1.137 177 F HN 0.497 nan 8.300 nan 0.000 0.463 178 I N 4.464 124.261 120.570 -1.289 0.000 2.752 178 I HA 0.717 6.918 4.170 3.384 0.000 0.295 178 I C -1.756 173.717 176.117 -1.072 0.000 1.219 178 I CA -0.709 60.016 61.300 -0.958 0.000 1.030 178 I CB 1.914 39.500 38.000 -0.690 0.000 1.259 178 I HN 0.798 nan 8.210 nan 0.000 0.423 179 A N 5.437 127.813 122.820 -0.741 0.000 2.303 179 A HA 0.710 7.061 4.320 3.384 0.000 0.320 179 A C -1.153 176.191 177.584 -0.400 0.000 1.192 179 A CA -0.543 51.068 52.037 -0.710 0.000 0.821 179 A CB 0.639 18.998 19.000 -1.068 0.000 1.188 179 A HN 0.816 nan 8.150 nan 0.000 0.492 180 N N 0.733 119.297 118.700 -0.227 0.000 2.483 180 N HA 0.452 7.222 4.740 3.384 0.000 0.285 180 N C -0.663 174.898 175.510 0.084 0.000 1.210 180 N CA -0.477 52.568 53.050 -0.009 0.000 0.931 180 N CB 0.737 39.243 38.487 0.031 0.000 1.220 180 N HN 0.622 nan 8.380 nan 0.000 0.542 181 D N 0.121 120.606 120.400 0.141 0.000 2.686 181 D HA -0.129 6.541 4.640 3.384 0.000 0.235 181 D C 0.656 177.056 176.300 0.166 0.000 1.160 181 D CA 0.360 54.445 54.000 0.141 0.000 0.645 181 D CB -0.540 40.335 40.800 0.125 0.000 1.039 181 D HN 0.397 nan 8.370 nan 0.000 0.423 182 V N -2.390 117.615 119.914 0.151 0.000 3.510 182 V HA 0.038 6.188 4.120 3.384 0.000 0.270 182 V C 1.929 178.118 176.094 0.159 0.000 1.201 182 V CA 0.643 63.058 62.300 0.191 0.000 1.166 182 V CB -0.205 31.674 31.823 0.093 0.000 0.825 182 V HN 0.384 nan 8.190 nan 0.000 0.484 183 I N -0.610 120.032 120.570 0.120 0.000 3.136 183 I HA 0.117 6.317 4.170 3.384 0.000 0.262 183 I C 2.458 178.618 176.117 0.073 0.000 1.132 183 I CA 0.419 61.774 61.300 0.091 0.000 1.450 183 I CB -0.023 38.023 38.000 0.077 0.000 1.315 183 I HN 0.104 nan 8.210 nan 0.000 0.460 184 K N 0.612 121.052 120.400 0.067 0.000 2.076 184 K HA 0.096 6.446 4.320 3.384 0.000 0.204 184 K C 0.799 177.433 176.600 0.055 0.000 1.051 184 K CA 1.075 57.391 56.287 0.049 0.000 0.949 184 K CB 0.213 32.736 32.500 0.038 0.000 0.726 184 K HN 0.121 nan 8.250 nan 0.000 0.443 185 M N 1.845 121.494 119.600 0.080 0.000 3.074 185 M HA 0.214 6.725 4.480 3.384 0.000 0.252 185 M C -2.605 173.758 176.300 0.105 0.000 1.181 185 M CA -2.009 53.337 55.300 0.077 0.000 0.771 185 M CB 0.778 33.425 32.600 0.078 0.000 1.375 185 M HN -0.145 nan 8.290 nan 0.000 0.512 186 P HA 0.056 nan 4.420 nan 0.000 0.263 186 P C -0.597 176.666 177.300 -0.063 0.000 1.195 186 P CA 0.484 63.651 63.100 0.112 0.000 0.762 186 P CB 0.916 32.671 31.700 0.093 0.000 0.799 187 D N 3.499 123.672 120.400 -0.378 0.000 2.429 187 D HA 0.251 6.922 4.640 3.384 0.000 0.255 187 D C -1.260 174.463 176.300 -0.962 0.000 1.257 187 D CA -0.410 53.228 54.000 -0.603 0.000 0.890 187 D CB 0.522 41.045 40.800 -0.461 0.000 1.267 187 D HN -0.069 nan 8.370 nan 0.000 0.521 188 V N 4.796 124.446 119.914 -0.439 0.000 2.378 188 V HA 0.484 6.634 4.120 3.384 0.000 0.288 188 V C -1.317 174.708 176.094 -0.115 0.000 1.016 188 V CA -1.157 61.010 62.300 -0.222 0.000 0.840 188 V CB 1.336 33.148 31.823 -0.018 0.000 0.994 188 V HN 0.395 nan 8.190 nan 0.000 0.431 189 P HA 0.424 nan 4.420 nan 0.000 0.282 189 P C 0.336 177.567 177.300 -0.115 0.000 1.286 189 P CA -0.255 62.812 63.100 -0.054 0.000 0.777 189 P CB 1.529 33.221 31.700 -0.013 0.000 1.184 190 R N -2.482 118.009 120.500 -0.015 0.000 1.308 190 R HA -0.165 6.205 4.340 3.384 0.000 0.073 190 R C 2.101 178.524 176.300 0.205 0.000 0.933 190 R CA 0.694 56.813 56.100 0.032 0.000 1.957 190 R CB -1.747 28.508 30.300 -0.075 0.000 0.404 190 R HN 0.472 nan 8.270 nan 0.000 0.711 191 Y N 0.971 121.363 120.300 0.153 0.000 2.114 191 Y HA -0.167 6.413 4.550 3.383 0.000 0.284 191 Y C 2.420 178.451 175.900 0.218 0.000 1.143 191 Y CA 1.390 59.640 58.100 0.250 0.000 1.135 191 Y CB -0.213 38.359 38.460 0.187 0.000 0.980 191 Y HN 0.260 nan 8.280 nan 0.000 0.499 192 T N -0.258 114.475 114.554 0.298 0.000 2.622 192 T HA -0.247 6.133 4.350 3.384 0.000 0.266 192 T C 1.655 176.435 174.700 0.134 0.000 1.047 192 T CA 1.805 64.018 62.100 0.189 0.000 1.159 192 T CB -0.365 68.577 68.868 0.123 0.000 0.863 192 T HN 0.197 nan 8.240 nan 0.000 0.422 193 E N 1.238 121.508 120.200 0.117 0.000 2.085 193 E HA -0.134 6.246 4.350 3.384 0.000 0.194 193 E C 2.155 178.820 176.600 0.109 0.000 0.994 193 E CA 1.492 57.944 56.400 0.087 0.000 0.801 193 E CB -0.247 29.498 29.700 0.074 0.000 0.743 193 E HN 0.574 nan 8.360 nan 0.000 0.453 194 E N -0.859 119.454 120.200 0.188 0.000 2.031 194 E HA -0.212 6.168 4.350 3.384 0.000 0.193 194 E C 2.068 178.742 176.600 0.124 0.000 0.994 194 E CA 1.276 57.831 56.400 0.258 0.000 0.800 194 E CB -0.415 29.582 29.700 0.494 0.000 0.752 194 E HN 0.445 nan 8.360 nan 0.000 0.447 195 Y N 1.529 121.598 120.300 -0.386 0.000 2.097 195 Y HA -0.310 6.273 4.550 3.389 0.000 0.282 195 Y C 2.748 178.471 175.900 -0.296 0.000 1.152 195 Y CA 1.636 59.191 58.100 -0.908 0.000 1.136 195 Y CB 0.058 37.965 38.460 -0.921 0.000 0.975 195 Y HN -0.074 nan 8.280 nan 0.000 0.498 196 R N 1.160 121.573 120.500 -0.145 0.000 2.096 196 R HA -0.267 6.103 4.340 3.384 0.000 0.240 196 R C 2.363 178.614 176.300 -0.082 0.000 1.139 196 R CA 2.289 58.301 56.100 -0.147 0.000 0.952 196 R CB -0.451 29.818 30.300 -0.051 0.000 0.854 196 R HN 0.315 nan 8.270 nan 0.000 0.436 197 K N -0.598 119.797 120.400 -0.009 0.000 2.211 197 K HA -0.205 6.146 4.320 3.384 0.000 0.203 197 K C 2.240 178.858 176.600 0.029 0.000 1.050 197 K CA 1.438 57.736 56.287 0.019 0.000 0.945 197 K CB -0.287 32.246 32.500 0.056 0.000 0.732 197 K HN 0.372 nan 8.250 nan 0.000 0.451 198 H N 0.838 119.875 119.070 -0.055 0.000 2.363 198 H HA -0.055 6.532 4.556 3.386 0.000 0.301 198 H C 1.926 177.216 175.328 -0.065 0.000 1.074 198 H CA 1.502 57.537 56.048 -0.022 0.000 1.354 198 H CB 0.088 29.870 29.762 0.034 0.000 1.397 198 H HN 0.192 nan 8.280 nan 0.000 0.516 199 L N 0.089 121.309 121.223 -0.005 0.000 2.093 199 L HA -0.125 6.245 4.340 3.384 0.000 0.208 199 L C 2.879 179.803 176.870 0.091 0.000 1.085 199 L CA 0.674 55.553 54.840 0.065 0.000 0.755 199 L CB -0.261 41.706 42.059 -0.152 0.000 0.904 199 L HN 0.076 nan 8.230 nan 0.000 0.435 200 V N -0.082 119.832 119.914 0.001 0.000 2.490 200 V HA -0.250 5.901 4.120 3.384 0.000 0.250 200 V C 2.300 178.372 176.094 -0.038 0.000 1.061 200 V CA 1.653 63.957 62.300 0.006 0.000 1.064 200 V CB -0.512 31.302 31.823 -0.013 0.000 0.670 200 V HN 0.459 nan 8.190 nan 0.000 0.461 201 E N 0.215 120.356 120.200 -0.099 0.000 2.051 201 E HA -0.173 6.207 4.350 3.384 0.000 0.192 201 E C 2.102 178.571 176.600 -0.219 0.000 0.991 201 E CA 1.651 57.961 56.400 -0.149 0.000 0.799 201 E CB -0.164 29.422 29.700 -0.190 0.000 0.748 201 E HN 0.572 nan 8.360 nan 0.000 0.449 202 I N -0.616 119.740 120.570 -0.355 0.000 2.585 202 I HA -0.093 6.107 4.170 3.384 0.000 0.254 202 I C 1.068 176.793 176.117 -0.654 0.000 1.129 202 I CA 0.631 61.578 61.300 -0.589 0.000 1.455 202 I CB 0.184 37.634 38.000 -0.917 0.000 1.111 202 I HN 0.018 nan 8.210 nan 0.000 0.433 203 F N 0.882 120.799 119.950 -0.055 0.000 2.653 203 F HA 0.378 6.935 4.527 3.383 0.000 0.304 203 F C 1.290 177.158 175.800 0.112 0.000 1.092 203 F CA -0.513 57.505 58.000 0.029 0.000 1.279 203 F CB -0.253 38.747 39.000 -0.000 0.000 1.044 203 F HN -0.149 nan 8.300 nan 0.000 0.564 204 G N 0.000 108.869 108.800 0.114 0.000 5.446 204 G HA2 0.000 5.990 3.960 3.384 0.000 0.244 204 G HA3 0.000 5.990 3.960 3.384 0.000 0.244 204 G CA 0.000 45.137 45.100 0.062 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925