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 2iw4_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKILIFGHQN PDTDTICSAI AYADLKNKLG FNAEPVRLGQ VNGETQYALD DATA SEQUENCE YFKQESPRLV ETAANEVNGV ILVDHNERQQ SIKDIEEVQV LEVIDHQRIA DATA SEQUENCE NFETAEPLYY RAEPVGCTAT ILNKMYKENN VKIEKEIAGL MLSAIISDSL DATA SEQUENCE LFKSPTCTDQ DVAAAKELAE IAGVDAEEYG LNMLKAGADL SKKTVEELIS DATA SEQUENCE LDAKEFTLGS KKVEIAQVNT VDIEDVKKRQ AELEAVISKV VAEKNLDLFL DATA SEQUENCE LVITDILEND SLALAIGNEA AKVEKAFNVT LENNTALLKG VVSRKKQVVP DATA SEQUENCE VLTDAMAE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.577 176.600 -0.039 0.000 1.382 2 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 2 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 3 K N 2.086 122.474 120.400 -0.020 0.000 2.448 3 K HA 0.266 4.586 4.320 -0.000 0.000 0.278 3 K C 0.089 176.677 176.600 -0.021 0.000 1.009 3 K CA 0.200 56.480 56.287 -0.012 0.000 0.995 3 K CB 0.048 32.549 32.500 0.002 0.000 0.917 3 K HN 0.415 nan 8.250 nan 0.000 0.481 4 I N 0.894 121.449 120.570 -0.024 0.000 2.934 4 I HA 0.482 4.652 4.170 -0.000 0.000 0.306 4 I C -0.861 175.264 176.117 0.013 0.000 1.110 4 I CA -1.230 60.058 61.300 -0.021 0.000 1.019 4 I CB 1.754 39.709 38.000 -0.076 0.000 1.227 4 I HN 0.260 nan 8.210 nan 0.000 0.434 5 L N 4.517 125.777 121.223 0.062 0.000 2.334 5 L HA 0.619 4.959 4.340 -0.000 0.000 0.276 5 L C -0.655 176.282 176.870 0.111 0.000 1.014 5 L CA -0.781 54.141 54.840 0.137 0.000 0.815 5 L CB 2.168 44.379 42.059 0.253 0.000 1.268 5 L HN 0.501 nan 8.230 nan 0.000 0.428 6 I N 3.214 123.852 120.570 0.114 0.000 2.418 6 I HA 0.496 4.666 4.170 -0.000 0.000 0.287 6 I C -0.983 175.210 176.117 0.126 0.000 1.008 6 I CA -0.484 60.811 61.300 -0.009 0.000 1.104 6 I CB 1.512 39.503 38.000 -0.015 0.000 1.264 6 I HN 0.447 nan 8.210 nan 0.000 0.438 7 F N 3.111 123.115 119.950 0.090 0.000 2.686 7 F HA 0.893 5.420 4.527 -0.000 0.000 0.311 7 F C 0.043 175.926 175.800 0.139 0.000 1.128 7 F CA -0.827 57.222 58.000 0.080 0.000 0.946 7 F CB 0.865 39.899 39.000 0.056 0.000 1.336 7 F HN 0.418 nan 8.300 nan 0.000 0.457 8 G N -0.705 108.241 108.800 0.244 0.000 2.736 8 G HA2 0.508 4.468 3.960 -0.000 0.000 0.229 8 G HA3 0.508 4.468 3.960 -0.000 0.000 0.229 8 G C -1.143 173.582 174.900 -0.291 0.000 1.380 8 G CA -0.614 44.520 45.100 0.057 0.000 1.040 8 G HN 1.058 nan 8.290 nan 0.000 0.568 9 H N -0.820 118.003 119.070 -0.412 0.000 2.671 9 H HA 0.426 4.982 4.556 -0.000 0.000 0.372 9 H C 0.340 175.546 175.328 -0.203 0.000 1.227 9 H CA -0.619 55.108 56.048 -0.535 0.000 1.426 9 H CB 0.247 29.813 29.762 -0.327 0.000 1.480 9 H HN 0.242 nan 8.280 nan 0.000 0.611 10 Q N 0.866 120.669 119.800 0.006 0.000 2.479 10 Q HA -0.035 4.305 4.340 -0.000 0.000 0.267 10 Q C 0.057 176.131 176.000 0.123 0.000 1.071 10 Q CA 0.062 55.880 55.803 0.025 0.000 0.935 10 Q CB 0.135 28.875 28.738 0.003 0.000 1.295 10 Q HN 0.773 nan 8.270 nan 0.000 0.476 11 N N -0.010 118.733 118.700 0.072 0.000 2.671 11 N HA -0.123 4.617 4.740 -0.000 0.000 0.261 11 N C -2.502 173.092 175.510 0.140 0.000 1.053 11 N CA 0.341 53.447 53.050 0.093 0.000 0.732 11 N CB -1.296 37.241 38.487 0.082 0.000 0.887 11 N HN 0.372 nan 8.380 nan 0.000 0.546 12 P HA 0.001 nan 4.420 nan 0.000 0.265 12 P C 0.108 177.425 177.300 0.030 0.000 1.193 12 P CA 0.450 63.518 63.100 -0.053 0.000 0.765 12 P CB 0.573 32.238 31.700 -0.058 0.000 0.823 13 D N 0.893 121.317 120.400 0.039 0.000 2.549 13 D HA 0.196 4.836 4.640 -0.000 0.000 0.270 13 D C 1.106 177.435 176.300 0.049 0.000 1.181 13 D CA -0.564 53.489 54.000 0.088 0.000 1.070 13 D CB -0.702 40.198 40.800 0.167 0.000 1.154 13 D HN 0.133 nan 8.370 nan 0.000 0.602 14 T N -0.988 113.608 114.554 0.070 0.000 2.746 14 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 14 T C 1.164 175.903 174.700 0.065 0.000 1.039 14 T CA 1.704 63.847 62.100 0.072 0.000 1.142 14 T CB -0.374 68.542 68.868 0.081 0.000 0.866 14 T HN 0.520 nan 8.240 nan 0.000 0.444 15 D N 0.699 121.144 120.400 0.075 0.000 2.097 15 D HA -0.088 4.552 4.640 -0.000 0.000 0.195 15 D C 2.289 178.617 176.300 0.045 0.000 0.989 15 D CA 1.234 55.277 54.000 0.072 0.000 0.827 15 D CB -0.468 40.406 40.800 0.122 0.000 0.966 15 D HN 0.202 nan 8.370 nan 0.000 0.456 16 T N 0.191 114.742 114.554 -0.005 0.000 2.759 16 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 16 T C 1.803 176.485 174.700 -0.031 0.000 1.042 16 T CA 0.695 62.731 62.100 -0.106 0.000 1.140 16 T CB -0.024 68.559 68.868 -0.474 0.000 0.864 16 T HN 0.143 nan 8.240 nan 0.000 0.455 17 I N 0.404 120.971 120.570 -0.005 0.000 2.277 17 I HA -0.057 4.113 4.170 -0.000 0.000 0.243 17 I C 2.610 178.760 176.117 0.055 0.000 1.094 17 I CA 0.922 62.241 61.300 0.031 0.000 1.393 17 I CB -1.213 36.811 38.000 0.041 0.000 1.078 17 I HN 0.332 nan 8.210 nan 0.000 0.417 18 C N 0.191 119.525 119.300 0.058 0.000 2.467 18 C HA -0.014 4.446 4.460 -0.000 0.000 0.279 18 C C 3.112 178.142 174.990 0.067 0.000 1.347 18 C CA 0.580 59.637 59.018 0.064 0.000 1.748 18 C CB -0.694 27.083 27.740 0.061 0.000 1.977 18 C HN 0.463 nan 8.230 nan 0.000 0.501 19 S N 1.135 116.871 115.700 0.060 0.000 2.383 19 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 19 S C 2.192 176.856 174.600 0.106 0.000 1.026 19 S CA 1.177 59.417 58.200 0.068 0.000 0.981 19 S CB -0.361 62.860 63.200 0.036 0.000 0.818 19 S HN 0.694 nan 8.310 nan 0.000 0.472 20 A N 1.703 124.581 122.820 0.097 0.000 1.883 20 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 20 A C 2.042 179.695 177.584 0.114 0.000 1.186 20 A CA 1.270 53.374 52.037 0.112 0.000 0.624 20 A CB -0.744 18.320 19.000 0.107 0.000 0.822 20 A HN 0.477 nan 8.150 nan 0.000 0.444 21 I N -0.323 120.307 120.570 0.100 0.000 2.142 21 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 21 I C 3.028 179.217 176.117 0.121 0.000 1.078 21 I CA 1.162 62.519 61.300 0.095 0.000 1.343 21 I CB -0.438 37.611 38.000 0.082 0.000 1.046 21 I HN 0.372 nan 8.210 nan 0.000 0.405 22 A N 0.107 123.015 122.820 0.147 0.000 1.883 22 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 22 A C 2.345 180.093 177.584 0.273 0.000 1.186 22 A CA 1.732 53.906 52.037 0.228 0.000 0.624 22 A CB -1.072 18.063 19.000 0.225 0.000 0.822 22 A HN 0.490 nan 8.150 nan 0.000 0.444 23 Y N 0.472 120.797 120.300 0.042 0.000 2.293 23 Y HA 0.029 4.579 4.550 -0.000 0.000 0.291 23 Y C 2.718 178.597 175.900 -0.035 0.000 1.137 23 Y CA 0.428 58.506 58.100 -0.036 0.000 1.202 23 Y CB -0.862 37.573 38.460 -0.041 0.000 0.990 23 Y HN 0.325 nan 8.280 nan 0.000 0.537 24 A N -0.298 122.544 122.820 0.036 0.000 1.972 24 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 24 A C 2.007 179.582 177.584 -0.016 0.000 1.169 24 A CA 1.975 53.987 52.037 -0.043 0.000 0.635 24 A CB -0.911 18.095 19.000 0.009 0.000 0.810 24 A HN 0.530 nan 8.150 nan 0.000 0.446 25 D N -0.787 119.646 120.400 0.055 0.000 2.123 25 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 25 D C 1.772 178.090 176.300 0.030 0.000 0.976 25 D CA 1.236 55.283 54.000 0.078 0.000 0.831 25 D CB -0.170 40.727 40.800 0.162 0.000 0.974 25 D HN 0.229 nan 8.370 nan 0.000 0.469 26 L N 0.676 121.872 121.223 -0.044 0.000 2.017 26 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 26 L C 1.928 178.694 176.870 -0.173 0.000 1.073 26 L CA 1.750 56.443 54.840 -0.246 0.000 0.745 26 L CB -0.661 41.086 42.059 -0.520 0.000 0.894 26 L HN -0.114 nan 8.230 nan 0.000 0.432 27 K N 0.180 120.467 120.400 -0.187 0.000 2.044 27 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 27 K C 1.968 178.512 176.600 -0.093 0.000 1.049 27 K CA 1.669 57.876 56.287 -0.133 0.000 0.927 27 K CB -0.946 31.447 32.500 -0.179 0.000 0.713 27 K HN 0.457 nan 8.250 nan 0.000 0.443 28 N N 0.899 119.559 118.700 -0.066 0.000 2.188 28 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 28 N C 1.549 177.013 175.510 -0.078 0.000 1.018 28 N CA 0.819 53.843 53.050 -0.044 0.000 0.858 28 N CB -0.016 38.463 38.487 -0.013 0.000 0.989 28 N HN 0.134 nan 8.380 nan 0.000 0.426 29 K N 0.924 121.279 120.400 -0.075 0.000 2.211 29 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 29 K C 1.727 178.244 176.600 -0.138 0.000 1.050 29 K CA 0.305 56.550 56.287 -0.070 0.000 0.945 29 K CB -0.246 32.244 32.500 -0.017 0.000 0.732 29 K HN 0.265 nan 8.250 nan 0.000 0.451 30 L N 0.158 121.245 121.223 -0.227 0.000 2.610 30 L HA 0.024 4.364 4.340 -0.000 0.000 0.232 30 L C 0.935 177.489 176.870 -0.527 0.000 1.149 30 L CA 0.468 55.086 54.840 -0.370 0.000 0.872 30 L CB -0.343 41.437 42.059 -0.465 0.000 0.992 30 L HN 0.375 nan 8.230 nan 0.000 0.447 31 G N -0.904 107.685 108.800 -0.352 0.000 2.132 31 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.234 31 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.234 31 G C 0.245 175.038 174.900 -0.178 0.000 0.989 31 G CA -0.252 44.691 45.100 -0.263 0.000 0.676 31 G HN 0.266 nan 8.290 nan 0.000 0.522 32 F N -0.372 119.535 119.950 -0.073 0.000 2.266 32 F HA 0.507 5.033 4.527 -0.000 0.000 0.306 32 F C 1.285 177.042 175.800 -0.070 0.000 1.016 32 F CA -0.655 57.297 58.000 -0.080 0.000 1.127 32 F CB 0.836 39.766 39.000 -0.117 0.000 1.735 32 F HN 0.026 nan 8.300 nan 0.000 0.540 33 N N 0.145 118.942 118.700 0.161 0.000 2.727 33 N HA 0.491 5.231 4.740 -0.000 0.000 0.252 33 N C -1.825 173.692 175.510 0.013 0.000 1.283 33 N CA -0.124 52.959 53.050 0.056 0.000 0.782 33 N CB 0.635 39.144 38.487 0.037 0.000 1.199 33 N HN 0.576 nan 8.380 nan 0.000 0.520 34 A N 1.900 124.722 122.820 0.003 0.000 2.355 34 A HA 0.526 4.846 4.320 -0.000 0.000 0.324 34 A C -0.703 176.881 177.584 -0.001 0.000 1.117 34 A CA -0.590 51.432 52.037 -0.024 0.000 0.785 34 A CB 1.490 20.444 19.000 -0.076 0.000 1.254 34 A HN 0.653 nan 8.150 nan 0.000 0.453 35 E N 2.635 122.844 120.200 0.015 0.000 2.234 35 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 35 E C -2.903 173.732 176.600 0.057 0.000 0.877 35 E CA -2.172 54.248 56.400 0.034 0.000 0.758 35 E CB 2.511 32.233 29.700 0.037 0.000 1.170 35 E HN 0.398 nan 8.360 nan 0.000 0.415 36 P HA 0.118 nan 4.420 nan 0.000 0.285 36 P C -0.543 176.817 177.300 0.100 0.000 1.259 36 P CA -0.325 62.829 63.100 0.089 0.000 0.794 36 P CB 1.282 33.029 31.700 0.079 0.000 0.940 37 V N 1.202 121.203 119.914 0.146 0.000 3.158 37 V HA 0.852 4.972 4.120 -0.000 0.000 0.311 37 V C -0.409 175.747 176.094 0.102 0.000 1.181 37 V CA -1.273 61.090 62.300 0.105 0.000 1.054 37 V CB 2.183 34.053 31.823 0.077 0.000 1.085 37 V HN 0.691 nan 8.190 nan 0.000 0.446 38 R N 0.627 121.146 120.500 0.031 0.000 2.837 38 R HA 0.712 5.052 4.340 -0.000 0.000 0.271 38 R C -0.676 175.588 176.300 -0.060 0.000 0.993 38 R CA -0.941 55.163 56.100 0.008 0.000 0.931 38 R CB 2.080 32.385 30.300 0.009 0.000 1.206 38 R HN 0.632 nan 8.270 nan 0.000 0.474 39 L N 0.121 121.299 121.223 -0.074 0.000 2.693 39 L HA 0.439 4.779 4.340 -0.000 0.000 0.235 39 L C 0.555 177.391 176.870 -0.056 0.000 1.127 39 L CA 0.187 54.964 54.840 -0.105 0.000 0.914 39 L CB 0.749 42.732 42.059 -0.128 0.000 1.193 39 L HN 0.972 nan 8.230 nan 0.000 0.502 40 G N -0.775 108.006 108.800 -0.031 0.000 2.554 40 G HA2 0.182 4.142 3.960 -0.000 0.000 0.306 40 G HA3 0.182 4.142 3.960 -0.000 0.000 0.306 40 G C -1.725 173.176 174.900 0.001 0.000 1.320 40 G CA -0.526 44.566 45.100 -0.012 0.000 0.800 40 G HN -0.107 nan 8.290 nan 0.000 0.481 41 Q N -0.242 119.564 119.800 0.010 0.000 2.349 41 Q HA 0.321 4.661 4.340 -0.000 0.000 0.287 41 Q C -0.092 175.923 176.000 0.024 0.000 1.044 41 Q CA -0.132 55.681 55.803 0.017 0.000 0.918 41 Q CB 0.776 29.526 28.738 0.020 0.000 1.242 41 Q HN 0.299 nan 8.270 nan 0.000 0.405 42 V N 5.057 124.988 119.914 0.028 0.000 2.508 42 V HA 0.013 4.133 4.120 -0.000 0.000 0.281 42 V C 0.256 176.376 176.094 0.043 0.000 1.041 42 V CA -0.361 61.962 62.300 0.038 0.000 1.016 42 V CB 0.647 32.496 31.823 0.043 0.000 0.984 42 V HN 0.937 nan 8.190 nan 0.000 0.478 43 N N 4.228 122.957 118.700 0.048 0.000 2.381 43 N HA 0.239 4.979 4.740 -0.000 0.000 0.254 43 N C 1.325 176.869 175.510 0.057 0.000 1.264 43 N CA 0.130 53.209 53.050 0.048 0.000 0.942 43 N CB 0.667 39.181 38.487 0.047 0.000 1.190 43 N HN 0.496 nan 8.380 nan 0.000 0.495 44 G N -0.762 108.069 108.800 0.051 0.000 2.450 44 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 44 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 44 G C 1.084 176.034 174.900 0.083 0.000 1.130 44 G CA 0.726 45.864 45.100 0.063 0.000 0.760 44 G HN 0.811 nan 8.290 nan 0.000 0.557 45 E N -0.057 120.176 120.200 0.055 0.000 2.046 45 E HA -0.110 4.239 4.350 -0.000 0.000 0.190 45 E C 2.553 179.222 176.600 0.116 0.000 0.982 45 E CA 1.413 57.842 56.400 0.048 0.000 0.800 45 E CB -0.092 29.610 29.700 0.004 0.000 0.756 45 E HN 0.370 nan 8.360 nan 0.000 0.449 46 T N 0.867 115.484 114.554 0.104 0.000 2.746 46 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 46 T C 1.816 176.605 174.700 0.148 0.000 1.039 46 T CA 1.527 63.700 62.100 0.122 0.000 1.142 46 T CB -0.294 68.627 68.868 0.089 0.000 0.866 46 T HN 0.115 nan 8.240 nan 0.000 0.444 47 Q N 0.150 120.027 119.800 0.127 0.000 2.135 47 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 47 Q C 1.855 177.943 176.000 0.147 0.000 0.981 47 Q CA 1.518 57.391 55.803 0.117 0.000 0.856 47 Q CB -0.685 28.107 28.738 0.090 0.000 0.902 47 Q HN 0.705 nan 8.270 nan 0.000 0.425 48 Y N -0.185 120.154 120.300 0.066 0.000 2.128 48 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 48 Y C 2.031 178.028 175.900 0.161 0.000 1.154 48 Y CA 2.122 60.269 58.100 0.079 0.000 1.149 48 Y CB -0.608 37.858 38.460 0.011 0.000 0.976 48 Y HN 0.202 nan 8.280 nan 0.000 0.505 49 A N 0.160 123.204 122.820 0.373 0.000 1.877 49 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 49 A C 2.294 180.097 177.584 0.364 0.000 1.186 49 A CA 1.879 54.187 52.037 0.451 0.000 0.620 49 A CB -1.198 18.049 19.000 0.413 0.000 0.822 49 A HN 0.551 nan 8.150 nan 0.000 0.443 50 L N -0.437 120.927 121.223 0.236 0.000 2.012 50 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 50 L C 2.187 179.124 176.870 0.113 0.000 1.073 50 L CA 1.643 56.587 54.840 0.175 0.000 0.748 50 L CB -0.788 41.343 42.059 0.119 0.000 0.891 50 L HN 0.322 nan 8.230 nan 0.000 0.431 51 D N -0.960 119.467 120.400 0.046 0.000 2.117 51 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 51 D C 1.961 178.192 176.300 -0.115 0.000 0.987 51 D CA 1.267 55.240 54.000 -0.044 0.000 0.829 51 D CB -0.265 40.479 40.800 -0.093 0.000 0.961 51 D HN 0.279 nan 8.370 nan 0.000 0.460 52 Y N -0.196 119.921 120.300 -0.304 0.000 2.224 52 Y HA -0.144 4.406 4.550 -0.000 0.000 0.289 52 Y C 1.357 176.881 175.900 -0.626 0.000 1.146 52 Y CA 1.346 59.130 58.100 -0.526 0.000 1.182 52 Y CB -0.159 37.922 38.460 -0.632 0.000 0.983 52 Y HN -0.117 nan 8.280 nan 0.000 0.524 53 F N 0.440 120.476 119.950 0.145 0.000 2.668 53 F HA 0.226 4.753 4.527 -0.000 0.000 0.297 53 F C 0.423 176.231 175.800 0.013 0.000 1.124 53 F CA -0.335 57.706 58.000 0.070 0.000 1.353 53 F CB -0.209 38.839 39.000 0.080 0.000 0.992 53 F HN -0.239 nan 8.300 nan 0.000 0.524 54 K N 0.808 121.245 120.400 0.061 0.000 3.148 54 K HA -0.279 4.041 4.320 -0.000 0.000 0.267 54 K C -0.160 176.477 176.600 0.063 0.000 0.996 54 K CA 0.277 56.581 56.287 0.028 0.000 0.737 54 K CB -1.246 31.251 32.500 -0.004 0.000 1.308 54 K HN 0.362 nan 8.250 nan 0.000 0.470 55 Q N 1.176 121.029 119.800 0.087 0.000 2.365 55 Q HA 0.213 4.553 4.340 -0.000 0.000 0.269 55 Q C -0.568 175.471 176.000 0.065 0.000 1.061 55 Q CA -0.857 54.996 55.803 0.083 0.000 0.816 55 Q CB 1.336 30.142 28.738 0.114 0.000 1.325 55 Q HN 0.297 nan 8.270 nan 0.000 0.446 56 E N 0.892 121.123 120.200 0.051 0.000 2.345 56 E HA 0.422 4.772 4.350 -0.000 0.000 0.259 56 E C -0.720 175.910 176.600 0.050 0.000 1.117 56 E CA -0.669 55.757 56.400 0.044 0.000 0.913 56 E CB 0.791 30.510 29.700 0.032 0.000 1.057 56 E HN 0.445 nan 8.360 nan 0.000 0.432 57 S N 2.275 118.002 115.700 0.044 0.000 2.549 57 S HA 0.174 4.644 4.470 -0.000 0.000 0.279 57 S C -2.090 172.535 174.600 0.040 0.000 1.321 57 S CA -0.946 57.281 58.200 0.045 0.000 1.054 57 S CB 0.207 63.429 63.200 0.037 0.000 0.899 57 S HN 0.427 nan 8.310 nan 0.000 0.497 58 P HA 0.087 nan 4.420 nan 0.000 0.268 58 P C -0.007 177.312 177.300 0.031 0.000 1.208 58 P CA -0.302 62.824 63.100 0.043 0.000 0.777 58 P CB 0.427 32.159 31.700 0.054 0.000 0.875 59 R N 2.055 122.571 120.500 0.028 0.000 2.570 59 R HA 0.098 4.438 4.340 -0.000 0.000 0.277 59 R C -0.269 176.034 176.300 0.005 0.000 1.039 59 R CA -0.378 55.731 56.100 0.016 0.000 1.065 59 R CB -0.160 30.149 30.300 0.015 0.000 0.964 59 R HN 0.334 nan 8.270 nan 0.000 0.428 60 L N 6.421 127.641 121.223 -0.004 0.000 2.331 60 L HA 0.290 4.630 4.340 -0.000 0.000 0.278 60 L C -0.827 176.021 176.870 -0.037 0.000 1.106 60 L CA -0.066 54.762 54.840 -0.021 0.000 0.824 60 L CB 1.368 43.417 42.059 -0.016 0.000 1.142 60 L HN 0.464 nan 8.230 nan 0.000 0.443 61 V N 1.687 121.559 119.914 -0.069 0.000 2.914 61 V HA 0.628 4.748 4.120 -0.000 0.000 0.314 61 V C 0.275 176.303 176.094 -0.109 0.000 1.084 61 V CA -0.494 61.753 62.300 -0.087 0.000 0.963 61 V CB 1.693 33.448 31.823 -0.113 0.000 1.025 61 V HN 0.856 nan 8.190 nan 0.000 0.432 62 E N 1.195 121.343 120.200 -0.087 0.000 2.290 62 E HA 0.194 4.544 4.350 -0.000 0.000 0.197 62 E C 0.459 177.001 176.600 -0.096 0.000 0.948 62 E CA 0.966 57.316 56.400 -0.084 0.000 0.895 62 E CB 0.808 30.478 29.700 -0.050 0.000 0.865 62 E HN 0.977 nan 8.360 nan 0.000 0.486 63 T N -3.007 111.495 114.554 -0.088 0.000 2.883 63 T HA 0.699 5.049 4.350 -0.000 0.000 0.296 63 T C 0.299 174.957 174.700 -0.071 0.000 1.117 63 T CA -0.485 61.573 62.100 -0.071 0.000 1.006 63 T CB 1.983 70.830 68.868 -0.034 0.000 1.191 63 T HN -0.067 nan 8.240 nan 0.000 0.508 64 A N 0.076 122.875 122.820 -0.036 0.000 2.074 64 A HA 0.734 5.054 4.320 -0.000 0.000 0.200 64 A C 2.211 179.812 177.584 0.028 0.000 1.335 64 A CA 0.707 52.749 52.037 0.008 0.000 0.922 64 A CB -0.820 18.224 19.000 0.072 0.000 0.972 64 A HN 1.182 nan 8.150 nan 0.000 0.475 65 A N 2.070 124.905 122.820 0.025 0.000 1.972 65 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 65 A C 1.779 179.372 177.584 0.015 0.000 1.169 65 A CA 1.725 53.777 52.037 0.025 0.000 0.635 65 A CB -0.750 18.262 19.000 0.021 0.000 0.810 65 A HN 0.718 nan 8.150 nan 0.000 0.446 66 N N -0.130 118.575 118.700 0.009 0.000 2.453 66 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 66 N C 1.160 176.675 175.510 0.007 0.000 1.041 66 N CA 1.508 54.562 53.050 0.005 0.000 0.900 66 N CB -0.268 38.219 38.487 -0.000 0.000 0.961 66 N HN 0.705 nan 8.380 nan 0.000 0.443 67 E N -0.033 120.174 120.200 0.011 0.000 2.228 67 E HA 0.100 4.450 4.350 -0.000 0.000 0.197 67 E C 0.521 177.132 176.600 0.018 0.000 0.909 67 E CA 0.344 56.752 56.400 0.014 0.000 0.911 67 E CB 0.895 30.605 29.700 0.016 0.000 0.887 67 E HN 0.280 nan 8.360 nan 0.000 0.481 68 V N -1.559 118.370 119.914 0.026 0.000 3.167 68 V HA 0.416 4.536 4.120 -0.000 0.000 0.310 68 V C -0.029 176.080 176.094 0.025 0.000 1.207 68 V CA -0.973 61.342 62.300 0.025 0.000 1.059 68 V CB 1.895 33.740 31.823 0.037 0.000 1.079 68 V HN -0.082 nan 8.190 nan 0.000 0.446 69 N N 0.569 119.278 118.700 0.015 0.000 2.415 69 N HA 0.267 5.007 4.740 -0.000 0.000 0.174 69 N C 0.551 176.072 175.510 0.018 0.000 1.048 69 N CA 1.212 54.270 53.050 0.013 0.000 0.895 69 N CB 0.922 39.409 38.487 -0.000 0.000 1.036 69 N HN 1.038 nan 8.380 nan 0.000 0.449 70 G N 0.648 109.455 108.800 0.012 0.000 2.542 70 G HA2 0.562 4.521 3.960 -0.000 0.000 0.311 70 G HA3 0.562 4.521 3.960 -0.000 0.000 0.311 70 G C -0.578 174.334 174.900 0.019 0.000 1.298 70 G CA -0.402 44.702 45.100 0.006 0.000 0.973 70 G HN -0.014 nan 8.290 nan 0.000 0.487 71 V N -0.610 119.317 119.914 0.022 0.000 3.126 71 V HA 0.822 4.942 4.120 -0.000 0.000 0.314 71 V C -0.618 175.421 176.094 -0.092 0.000 1.138 71 V CA -1.357 60.941 62.300 -0.003 0.000 1.034 71 V CB 1.955 33.833 31.823 0.091 0.000 1.075 71 V HN 0.657 nan 8.190 nan 0.000 0.442 72 I N 2.152 122.608 120.570 -0.189 0.000 2.466 72 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 72 I C -0.780 175.128 176.117 -0.347 0.000 1.026 72 I CA -0.568 60.622 61.300 -0.183 0.000 1.078 72 I CB 1.963 39.903 38.000 -0.099 0.000 1.249 72 I HN 0.484 nan 8.210 nan 0.000 0.429 73 L N 6.801 127.831 121.223 -0.321 0.000 2.289 73 L HA 0.590 4.930 4.340 -0.000 0.000 0.285 73 L C -0.158 176.588 176.870 -0.206 0.000 1.049 73 L CA -0.956 53.651 54.840 -0.388 0.000 0.804 73 L CB 1.374 43.102 42.059 -0.553 0.000 1.195 73 L HN 0.364 nan 8.230 nan 0.000 0.428 74 V N -1.311 118.573 119.914 -0.051 0.000 2.628 74 V HA 0.525 4.644 4.120 -0.000 0.000 0.306 74 V C 0.104 176.295 176.094 0.163 0.000 1.045 74 V CA -0.478 61.833 62.300 0.019 0.000 0.905 74 V CB 1.504 33.357 31.823 0.050 0.000 0.997 74 V HN 0.903 nan 8.190 nan 0.000 0.436 75 D N 0.978 121.466 120.400 0.146 0.000 3.077 75 D HA -0.192 4.448 4.640 -0.000 0.000 0.212 75 D C -0.020 176.531 176.300 0.418 0.000 1.125 75 D CA 2.098 56.272 54.000 0.291 0.000 0.970 75 D CB -1.296 39.660 40.800 0.260 0.000 1.110 75 D HN 1.542 nan 8.370 nan 0.000 0.419 76 H N -2.524 116.604 119.070 0.097 0.000 2.950 76 H HA 0.473 5.029 4.556 -0.000 0.000 0.307 76 H C 0.283 175.599 175.328 -0.021 0.000 1.403 76 H CA -0.133 55.965 56.048 0.084 0.000 1.145 76 H CB 0.098 29.964 29.762 0.173 0.000 1.844 76 H HN 0.089 nan 8.280 nan 0.000 0.515 77 N N -0.816 117.809 118.700 -0.125 0.000 2.200 77 N HA 0.045 4.785 4.740 -0.000 0.000 0.233 77 N C -0.906 174.651 175.510 0.077 0.000 1.236 77 N CA -0.363 52.523 53.050 -0.274 0.000 0.845 77 N CB 0.821 39.088 38.487 -0.366 0.000 1.257 77 N HN 0.508 nan 8.380 nan 0.000 0.472 78 E N 1.177 121.470 120.200 0.156 0.000 2.384 78 E HA 0.081 4.431 4.350 -0.000 0.000 0.266 78 E C 0.241 176.972 176.600 0.218 0.000 1.012 78 E CA -0.318 56.193 56.400 0.185 0.000 0.901 78 E CB 1.571 31.327 29.700 0.094 0.000 0.967 78 E HN 0.235 nan 8.360 nan 0.000 0.435 79 R N 1.784 122.405 120.500 0.202 0.000 2.112 79 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 79 R C 2.241 178.621 176.300 0.133 0.000 1.137 79 R CA 2.100 58.303 56.100 0.171 0.000 0.944 79 R CB -0.067 30.299 30.300 0.110 0.000 0.857 79 R HN 0.592 nan 8.270 nan 0.000 0.435 80 Q N 0.314 120.158 119.800 0.074 0.000 2.488 80 Q HA -0.147 4.193 4.340 -0.000 0.000 0.211 80 Q C 0.831 176.834 176.000 0.005 0.000 0.967 80 Q CA 1.324 57.143 55.803 0.027 0.000 0.926 80 Q CB 0.185 28.918 28.738 -0.009 0.000 0.992 80 Q HN 0.515 nan 8.270 nan 0.000 0.506 81 Q N 0.008 119.833 119.800 0.042 0.000 2.319 81 Q HA 0.205 4.545 4.340 -0.000 0.000 0.202 81 Q C 0.408 176.457 176.000 0.082 0.000 0.896 81 Q CA -0.087 55.728 55.803 0.020 0.000 0.942 81 Q CB 0.878 29.617 28.738 0.003 0.000 1.083 81 Q HN 0.231 nan 8.270 nan 0.000 0.510 82 S N -0.308 115.509 115.700 0.195 0.000 2.667 82 S HA 0.424 4.894 4.470 -0.000 0.000 0.292 82 S C -0.176 174.527 174.600 0.172 0.000 1.108 82 S CA -0.776 57.616 58.200 0.319 0.000 0.992 82 S CB 0.515 64.041 63.200 0.544 0.000 1.269 82 S HN 0.260 nan 8.310 nan 0.000 0.528 83 I N 2.100 122.790 120.570 0.200 0.000 2.754 83 I HA 0.133 4.303 4.170 -0.000 0.000 0.285 83 I C 1.641 177.771 176.117 0.022 0.000 1.166 83 I CA 0.087 61.363 61.300 -0.040 0.000 1.417 83 I CB 0.614 38.432 38.000 -0.303 0.000 1.382 83 I HN 0.781 nan 8.210 nan 0.000 0.588 84 K N 3.874 124.261 120.400 -0.021 0.000 2.107 84 K HA -0.228 4.092 4.320 -0.000 0.000 0.211 84 K C 0.668 177.279 176.600 0.018 0.000 1.049 84 K CA 2.280 58.567 56.287 -0.001 0.000 0.927 84 K CB -0.083 32.405 32.500 -0.019 0.000 0.714 84 K HN 0.830 nan 8.250 nan 0.000 0.452 85 D N 0.098 120.507 120.400 0.016 0.000 2.643 85 D HA -0.037 4.603 4.640 -0.000 0.000 0.244 85 D C 1.173 177.509 176.300 0.060 0.000 1.257 85 D CA -0.248 53.770 54.000 0.029 0.000 0.831 85 D CB 0.052 40.860 40.800 0.014 0.000 1.043 85 D HN 0.125 nan 8.370 nan 0.000 0.488 86 I N 1.048 121.674 120.570 0.094 0.000 2.399 86 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 86 I C 1.742 177.913 176.117 0.090 0.000 1.146 86 I CA 1.486 62.871 61.300 0.142 0.000 1.412 86 I CB -0.093 38.025 38.000 0.197 0.000 1.076 86 I HN 0.012 nan 8.210 nan 0.000 0.432 87 E N -0.387 119.847 120.200 0.056 0.000 2.347 87 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 87 E C 1.613 178.226 176.600 0.021 0.000 1.008 87 E CA 0.605 57.020 56.400 0.027 0.000 0.852 87 E CB 0.084 29.794 29.700 0.016 0.000 0.783 87 E HN 0.488 nan 8.360 nan 0.000 0.505 88 E N -0.506 119.713 120.200 0.032 0.000 2.472 88 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 88 E C -0.150 176.469 176.600 0.032 0.000 1.033 88 E CA -0.071 56.344 56.400 0.026 0.000 0.886 88 E CB 0.933 30.647 29.700 0.024 0.000 0.944 88 E HN 0.058 nan 8.360 nan 0.000 0.492 89 V N -1.772 118.171 119.914 0.048 0.000 3.019 89 V HA 0.425 4.545 4.120 -0.000 0.000 0.317 89 V C -0.362 175.758 176.094 0.043 0.000 1.094 89 V CA -1.238 61.093 62.300 0.053 0.000 1.000 89 V CB 1.739 33.616 31.823 0.090 0.000 1.060 89 V HN -0.108 nan 8.190 nan 0.000 0.443 90 Q N 1.030 120.850 119.800 0.033 0.000 2.267 90 Q HA 0.516 4.856 4.340 -0.000 0.000 0.255 90 Q C -1.037 174.988 176.000 0.041 0.000 0.923 90 Q CA -0.548 55.269 55.803 0.024 0.000 0.925 90 Q CB 1.724 30.468 28.738 0.010 0.000 1.195 90 Q HN 0.778 nan 8.270 nan 0.000 0.417 91 V N 7.250 127.197 119.914 0.055 0.000 2.387 91 V HA -0.001 4.119 4.120 -0.000 0.000 0.260 91 V C 1.090 177.237 176.094 0.089 0.000 1.054 91 V CA 0.236 62.592 62.300 0.093 0.000 0.967 91 V CB 0.467 32.414 31.823 0.207 0.000 1.036 91 V HN 0.914 nan 8.190 nan 0.000 0.481 92 L N 3.547 124.796 121.223 0.043 0.000 2.162 92 L HA 0.207 4.546 4.340 -0.000 0.000 0.205 92 L C 0.810 177.727 176.870 0.079 0.000 1.086 92 L CA 1.117 55.976 54.840 0.033 0.000 0.778 92 L CB 0.081 42.121 42.059 -0.032 0.000 0.928 92 L HN 0.646 nan 8.230 nan 0.000 0.446 93 E N -1.353 118.888 120.200 0.068 0.000 2.392 93 E HA 0.512 4.862 4.350 -0.000 0.000 0.279 93 E C -1.541 175.044 176.600 -0.024 0.000 0.964 93 E CA -0.570 55.895 56.400 0.108 0.000 0.777 93 E CB 3.143 32.941 29.700 0.163 0.000 1.249 93 E HN -0.301 nan 8.360 nan 0.000 0.449 94 V N 2.580 122.388 119.914 -0.176 0.000 2.577 94 V HA 0.406 4.526 4.120 -0.000 0.000 0.303 94 V C -0.935 174.895 176.094 -0.441 0.000 1.042 94 V CA -0.787 61.225 62.300 -0.480 0.000 0.872 94 V CB 1.646 32.813 31.823 -1.094 0.000 0.998 94 V HN 0.515 nan 8.190 nan 0.000 0.423 95 I N 3.890 124.289 120.570 -0.286 0.000 2.389 95 I HA 0.695 4.865 4.170 -0.000 0.000 0.288 95 I C -0.542 175.465 176.117 -0.184 0.000 0.999 95 I CA -0.076 61.087 61.300 -0.229 0.000 1.129 95 I CB 1.448 39.314 38.000 -0.223 0.000 1.288 95 I HN 0.696 nan 8.210 nan 0.000 0.444 96 D N 3.673 123.990 120.400 -0.139 0.000 2.665 96 D HA 0.417 5.057 4.640 -0.000 0.000 0.287 96 D C -0.435 175.959 176.300 0.156 0.000 1.266 96 D CA -0.285 53.718 54.000 0.005 0.000 0.830 96 D CB 1.263 42.001 40.800 -0.102 0.000 1.356 96 D HN 0.710 nan 8.370 nan 0.000 0.437 97 H N -1.414 117.661 119.070 0.009 0.000 3.109 97 H HA 0.395 4.951 4.556 -0.000 0.000 0.248 97 H C -0.549 174.808 175.328 0.048 0.000 1.177 97 H CA -0.666 55.399 56.048 0.028 0.000 0.977 97 H CB 0.292 30.070 29.762 0.026 0.000 2.165 97 H HN 0.009 nan 8.280 nan 0.000 0.693 98 Q N 1.616 121.387 119.800 -0.049 0.000 2.169 98 Q HA 0.288 4.628 4.340 -0.000 0.000 0.234 98 Q C 0.252 176.262 176.000 0.018 0.000 0.980 98 Q CA -1.013 54.758 55.803 -0.053 0.000 0.941 98 Q CB 1.468 30.212 28.738 0.010 0.000 1.199 98 Q HN 0.549 nan 8.270 nan 0.000 0.496 99 R N -0.442 120.072 120.500 0.024 0.000 2.784 99 R HA 0.316 4.655 4.340 -0.000 0.000 0.266 99 R C -0.286 176.049 176.300 0.059 0.000 1.044 99 R CA 0.102 56.222 56.100 0.034 0.000 1.151 99 R CB -0.111 30.202 30.300 0.022 0.000 1.037 99 R HN 0.510 nan 8.270 nan 0.000 0.478 100 I N 1.024 121.617 120.570 0.038 0.000 2.353 100 I HA 0.592 4.762 4.170 -0.000 0.000 0.293 100 I C -0.178 175.978 176.117 0.065 0.000 0.992 100 I CA -0.458 60.864 61.300 0.037 0.000 1.268 100 I CB 1.500 39.469 38.000 -0.052 0.000 1.387 100 I HN 0.897 nan 8.210 nan 0.000 0.478 101 A N 3.928 126.815 122.820 0.111 0.000 2.608 101 A HA 0.501 4.820 4.320 -0.000 0.000 0.292 101 A C -0.175 177.506 177.584 0.160 0.000 1.066 101 A CA -0.774 51.334 52.037 0.119 0.000 0.676 101 A CB 0.868 19.940 19.000 0.119 0.000 1.277 101 A HN 0.845 nan 8.150 nan 0.000 0.413 102 N N -1.326 117.453 118.700 0.133 0.000 2.727 102 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 102 N C -0.899 174.730 175.510 0.199 0.000 1.048 102 N CA 1.596 54.722 53.050 0.128 0.000 0.714 102 N CB -1.195 37.357 38.487 0.109 0.000 0.959 102 N HN 0.810 nan 8.380 nan 0.000 0.544 103 F N 0.924 120.894 119.950 0.032 0.000 2.579 103 F HA 0.430 4.957 4.527 -0.000 0.000 0.325 103 F C -0.557 175.256 175.800 0.021 0.000 1.162 103 F CA -0.653 57.373 58.000 0.042 0.000 0.946 103 F CB 1.375 40.417 39.000 0.070 0.000 1.211 103 F HN 0.040 nan 8.300 nan 0.000 0.447 104 E N 4.128 123.974 120.200 -0.589 0.000 2.314 104 E HA 0.592 4.942 4.350 -0.000 0.000 0.272 104 E C -1.544 174.716 176.600 -0.567 0.000 0.884 104 E CA -0.740 55.401 56.400 -0.432 0.000 0.753 104 E CB 2.185 31.766 29.700 -0.198 0.000 1.213 104 E HN 0.623 nan 8.360 nan 0.000 0.432 105 T N 0.043 114.380 114.554 -0.362 0.000 2.907 105 T HA 0.639 4.989 4.350 -0.000 0.000 0.292 105 T C 0.668 175.299 174.700 -0.114 0.000 1.043 105 T CA -0.203 61.758 62.100 -0.231 0.000 1.003 105 T CB 1.694 70.484 68.868 -0.130 0.000 1.084 105 T HN 0.434 nan 8.240 nan 0.000 0.483 106 A N 0.976 123.750 122.820 -0.076 0.000 2.016 106 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 106 A C 0.894 178.463 177.584 -0.025 0.000 1.162 106 A CA 0.465 52.475 52.037 -0.045 0.000 0.662 106 A CB -0.469 18.511 19.000 -0.035 0.000 0.812 106 A HN 0.918 nan 8.150 nan 0.000 0.450 107 E N -0.523 119.668 120.200 -0.015 0.000 2.410 107 E HA 0.530 4.880 4.350 -0.000 0.000 0.269 107 E C -3.043 173.572 176.600 0.025 0.000 0.937 107 E CA -2.788 53.615 56.400 0.004 0.000 0.793 107 E CB 0.213 29.917 29.700 0.007 0.000 1.314 107 E HN -0.100 nan 8.360 nan 0.000 0.447 108 P HA 0.052 nan 4.420 nan 0.000 0.267 108 P C -0.594 176.758 177.300 0.086 0.000 1.201 108 P CA 0.220 63.354 63.100 0.057 0.000 0.775 108 P CB 0.267 31.996 31.700 0.048 0.000 0.854 109 L N -0.846 120.454 121.223 0.128 0.000 2.502 109 L HA 0.567 4.907 4.340 -0.000 0.000 0.253 109 L C -1.322 175.677 176.870 0.215 0.000 1.070 109 L CA -1.311 53.633 54.840 0.173 0.000 0.871 109 L CB 1.542 43.731 42.059 0.217 0.000 1.487 109 L HN 0.114 nan 8.230 nan 0.000 0.408 110 Y N 1.390 121.745 120.300 0.091 0.000 2.556 110 Y HA 0.415 4.965 4.550 -0.000 0.000 0.352 110 Y C -1.326 174.625 175.900 0.085 0.000 1.006 110 Y CA -0.100 58.048 58.100 0.080 0.000 1.277 110 Y CB 0.295 38.785 38.460 0.050 0.000 1.136 110 Y HN 0.503 nan 8.280 nan 0.000 0.523 111 Y N 6.913 127.109 120.300 -0.173 0.000 2.328 111 Y HA 0.509 5.059 4.550 -0.000 0.000 0.337 111 Y C -0.652 175.063 175.900 -0.308 0.000 0.966 111 Y CA -1.105 56.900 58.100 -0.157 0.000 1.136 111 Y CB 0.715 39.129 38.460 -0.077 0.000 1.170 111 Y HN 0.619 nan 8.280 nan 0.000 0.470 112 R N 4.755 125.079 120.500 -0.293 0.000 2.472 112 R HA 0.768 5.108 4.340 -0.000 0.000 0.294 112 R C -1.835 174.395 176.300 -0.117 0.000 1.243 112 R CA -0.400 55.577 56.100 -0.205 0.000 1.023 112 R CB 0.290 30.445 30.300 -0.242 0.000 1.157 112 R HN 0.718 nan 8.270 nan 0.000 0.530 113 A N 3.623 126.469 122.820 0.043 0.000 2.342 113 A HA 0.582 4.902 4.320 -0.000 0.000 0.323 113 A C -0.959 176.658 177.584 0.055 0.000 1.125 113 A CA -0.662 51.418 52.037 0.071 0.000 0.785 113 A CB 1.214 20.339 19.000 0.209 0.000 1.221 113 A HN 0.745 nan 8.150 nan 0.000 0.463 114 E N 2.565 122.798 120.200 0.055 0.000 2.293 114 E HA 0.378 4.728 4.350 -0.000 0.000 0.270 114 E C -2.627 174.023 176.600 0.083 0.000 0.879 114 E CA -2.002 54.426 56.400 0.047 0.000 0.756 114 E CB 2.483 32.195 29.700 0.020 0.000 1.208 114 E HN 0.404 nan 8.360 nan 0.000 0.428 115 P HA 0.021 nan 4.420 nan 0.000 0.225 115 P C -0.088 177.267 177.300 0.092 0.000 1.768 115 P CA 0.043 63.191 63.100 0.079 0.000 0.943 115 P CB -0.354 31.373 31.700 0.046 0.000 1.936 116 V N -2.326 117.661 119.914 0.122 0.000 3.302 116 V HA 0.767 4.886 4.120 -0.000 0.000 0.316 116 V C 1.698 177.903 176.094 0.186 0.000 1.111 116 V CA -0.141 62.219 62.300 0.099 0.000 1.029 116 V CB 0.415 32.260 31.823 0.035 0.000 1.170 116 V HN 0.099 nan 8.190 nan 0.000 0.452 117 G N -1.490 107.386 108.800 0.127 0.000 2.572 117 G HA2 0.078 4.038 3.960 -0.000 0.000 0.216 117 G HA3 0.078 4.038 3.960 -0.000 0.000 0.216 117 G C 0.338 175.321 174.900 0.138 0.000 1.133 117 G CA 1.099 46.300 45.100 0.169 0.000 0.791 117 G HN 1.031 nan 8.290 nan 0.000 0.538 118 C N -1.405 117.794 119.300 -0.167 0.000 2.985 118 C HA 0.533 4.993 4.460 -0.000 0.000 0.332 118 C C 1.817 176.408 174.990 -0.666 0.000 1.164 118 C CA 0.014 58.783 59.018 -0.416 0.000 1.347 118 C CB 0.930 28.606 27.740 -0.106 0.000 1.764 118 C HN 0.207 nan 8.230 nan 0.000 0.489 119 T N 2.426 116.538 114.554 -0.737 0.000 2.788 119 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 119 T C 1.844 176.430 174.700 -0.189 0.000 1.044 119 T CA 1.943 63.822 62.100 -0.369 0.000 1.139 119 T CB -0.169 68.618 68.868 -0.134 0.000 0.867 119 T HN 0.957 nan 8.240 nan 0.000 0.454 120 A N 1.211 123.953 122.820 -0.131 0.000 2.019 120 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 120 A C 2.494 180.049 177.584 -0.050 0.000 1.164 120 A CA 1.723 53.725 52.037 -0.058 0.000 0.644 120 A CB -1.064 17.921 19.000 -0.026 0.000 0.805 120 A HN 0.461 nan 8.150 nan 0.000 0.449 121 T N 0.458 114.969 114.554 -0.073 0.000 2.788 121 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 121 T C 1.728 176.402 174.700 -0.043 0.000 1.044 121 T CA 1.515 63.589 62.100 -0.044 0.000 1.139 121 T CB -0.396 68.448 68.868 -0.040 0.000 0.867 121 T HN 0.503 nan 8.240 nan 0.000 0.454 122 I N 0.706 121.231 120.570 -0.076 0.000 2.202 122 I HA -0.103 4.067 4.170 -0.000 0.000 0.242 122 I C 2.229 178.304 176.117 -0.070 0.000 1.091 122 I CA 1.148 62.406 61.300 -0.071 0.000 1.368 122 I CB -0.494 37.447 38.000 -0.098 0.000 1.058 122 I HN 0.182 nan 8.210 nan 0.000 0.410 123 L N 0.636 121.807 121.223 -0.086 0.000 2.079 123 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 123 L C 2.373 179.316 176.870 0.121 0.000 1.081 123 L CA 1.548 56.354 54.840 -0.057 0.000 0.752 123 L CB -0.892 41.148 42.059 -0.032 0.000 0.896 123 L HN 0.336 nan 8.230 nan 0.000 0.433 124 N N 0.638 119.397 118.700 0.099 0.000 2.061 124 N HA -0.270 4.470 4.740 -0.000 0.000 0.193 124 N C 1.828 177.402 175.510 0.107 0.000 1.030 124 N CA 1.667 54.779 53.050 0.103 0.000 0.856 124 N CB -0.067 38.430 38.487 0.017 0.000 1.023 124 N HN 0.148 nan 8.380 nan 0.000 0.424 125 K N -0.414 120.018 120.400 0.052 0.000 2.063 125 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 125 K C 2.011 178.640 176.600 0.048 0.000 1.048 125 K CA 1.413 57.724 56.287 0.038 0.000 0.928 125 K CB -0.083 32.425 32.500 0.013 0.000 0.713 125 K HN 0.300 nan 8.250 nan 0.000 0.442 126 M N -0.836 118.780 119.600 0.027 0.000 2.175 126 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 126 M C 1.789 178.086 176.300 -0.005 0.000 1.063 126 M CA 1.479 56.771 55.300 -0.015 0.000 1.119 126 M CB -0.350 32.180 32.600 -0.116 0.000 1.377 126 M HN 0.146 nan 8.290 nan 0.000 0.415 127 Y N 0.868 121.163 120.300 -0.007 0.000 2.165 127 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 127 Y C 2.426 178.323 175.900 -0.004 0.000 1.155 127 Y CA 1.658 59.759 58.100 0.001 0.000 1.164 127 Y CB -0.230 38.226 38.460 -0.006 0.000 0.978 127 Y HN 0.126 nan 8.280 nan 0.000 0.513 128 K N 0.014 120.510 120.400 0.159 0.000 2.057 128 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 128 K C 1.887 178.519 176.600 0.053 0.000 1.050 128 K CA 1.642 57.980 56.287 0.085 0.000 0.935 128 K CB -0.173 32.361 32.500 0.057 0.000 0.715 128 K HN 0.315 nan 8.250 nan 0.000 0.439 129 E N 0.530 120.756 120.200 0.044 0.000 2.160 129 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 129 E C 1.128 177.739 176.600 0.018 0.000 0.991 129 E CA 0.903 57.321 56.400 0.029 0.000 0.810 129 E CB 0.013 29.732 29.700 0.031 0.000 0.742 129 E HN 0.285 nan 8.360 nan 0.000 0.466 130 N N 0.532 119.239 118.700 0.012 0.000 2.280 130 N HA -0.026 4.714 4.740 -0.000 0.000 0.192 130 N C -0.240 175.272 175.510 0.003 0.000 1.109 130 N CA 0.068 53.112 53.050 -0.009 0.000 0.855 130 N CB 0.277 38.738 38.487 -0.044 0.000 0.974 130 N HN 0.221 nan 8.380 nan 0.000 0.482 131 N N 0.558 119.275 118.700 0.028 0.000 2.758 131 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 131 N C -1.358 174.179 175.510 0.046 0.000 1.076 131 N CA -0.069 53.000 53.050 0.032 0.000 0.696 131 N CB -0.729 37.765 38.487 0.012 0.000 0.979 131 N HN -0.137 nan 8.380 nan 0.000 0.550 132 V N 1.572 121.544 119.914 0.097 0.000 2.448 132 V HA 0.237 4.357 4.120 -0.000 0.000 0.295 132 V C 0.540 176.762 176.094 0.214 0.000 1.025 132 V CA -0.714 61.671 62.300 0.143 0.000 0.859 132 V CB 1.635 33.544 31.823 0.144 0.000 0.988 132 V HN 0.177 nan 8.190 nan 0.000 0.431 133 K N 4.691 125.157 120.400 0.109 0.000 2.401 133 K HA 0.336 4.655 4.320 -0.000 0.000 0.278 133 K C -0.499 176.075 176.600 -0.043 0.000 1.018 133 K CA -0.219 56.084 56.287 0.027 0.000 0.981 133 K CB 0.434 32.938 32.500 0.006 0.000 0.933 133 K HN 0.600 nan 8.250 nan 0.000 0.477 134 I N 4.200 124.637 120.570 -0.221 0.000 2.325 134 I HA 0.081 4.251 4.170 -0.000 0.000 0.291 134 I C 0.264 176.255 176.117 -0.209 0.000 1.019 134 I CA -0.455 60.596 61.300 -0.415 0.000 1.302 134 I CB 1.221 38.860 38.000 -0.601 0.000 1.401 134 I HN 0.633 nan 8.210 nan 0.000 0.485 135 E N 5.060 125.173 120.200 -0.145 0.000 2.383 135 E HA -0.005 4.345 4.350 -0.000 0.000 0.264 135 E C 1.045 177.578 176.600 -0.112 0.000 1.050 135 E CA -0.215 56.133 56.400 -0.086 0.000 0.896 135 E CB 1.093 30.770 29.700 -0.038 0.000 0.982 135 E HN 0.471 nan 8.360 nan 0.000 0.424 136 K N 2.325 122.679 120.400 -0.077 0.000 2.107 136 K HA -0.324 3.996 4.320 -0.000 0.000 0.211 136 K C 1.156 177.683 176.600 -0.121 0.000 1.049 136 K CA 2.112 58.353 56.287 -0.075 0.000 0.927 136 K CB 0.110 32.603 32.500 -0.011 0.000 0.714 136 K HN 0.397 nan 8.250 nan 0.000 0.452 137 E N 0.528 120.691 120.200 -0.063 0.000 2.072 137 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 137 E C 1.978 178.460 176.600 -0.197 0.000 0.982 137 E CA 1.403 57.774 56.400 -0.048 0.000 0.803 137 E CB -0.109 29.630 29.700 0.065 0.000 0.755 137 E HN 0.371 nan 8.360 nan 0.000 0.453 138 I N 0.929 121.414 120.570 -0.141 0.000 2.226 138 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 138 I C 2.313 178.285 176.117 -0.242 0.000 1.100 138 I CA 1.123 62.337 61.300 -0.144 0.000 1.374 138 I CB -0.337 37.613 38.000 -0.083 0.000 1.057 138 I HN 0.091 nan 8.210 nan 0.000 0.413 139 A N 0.873 123.520 122.820 -0.289 0.000 1.908 139 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 139 A C 2.454 179.790 177.584 -0.414 0.000 1.181 139 A CA 2.039 53.893 52.037 -0.305 0.000 0.627 139 A CB -1.528 17.318 19.000 -0.256 0.000 0.818 139 A HN 0.473 nan 8.150 nan 0.000 0.445 140 G N -0.361 107.986 108.800 -0.755 0.000 2.422 140 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 140 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 140 G C 1.531 175.907 174.900 -0.874 0.000 1.146 140 G CA 0.972 45.196 45.100 -1.461 0.000 0.769 140 G HN 0.436 nan 8.290 nan 0.000 0.547 141 L N -0.361 120.548 121.223 -0.524 0.000 2.056 141 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 141 L C 3.075 179.901 176.870 -0.073 0.000 1.078 141 L CA 1.015 55.776 54.840 -0.132 0.000 0.749 141 L CB -0.383 41.651 42.059 -0.041 0.000 0.901 141 L HN 0.258 nan 8.230 nan 0.000 0.433 142 M N -0.668 118.861 119.600 -0.118 0.000 2.132 142 M HA -0.219 4.261 4.480 -0.000 0.000 0.263 142 M C 2.308 178.583 176.300 -0.041 0.000 1.065 142 M CA 1.503 56.766 55.300 -0.062 0.000 1.122 142 M CB -0.368 32.184 32.600 -0.081 0.000 1.365 142 M HN 0.189 nan 8.290 nan 0.000 0.411 143 L N 0.058 121.234 121.223 -0.080 0.000 2.012 143 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 143 L C 2.385 179.299 176.870 0.074 0.000 1.073 143 L CA 1.926 56.762 54.840 -0.008 0.000 0.748 143 L CB -0.712 41.312 42.059 -0.059 0.000 0.891 143 L HN 0.150 nan 8.230 nan 0.000 0.431 144 S N -0.130 115.636 115.700 0.110 0.000 2.370 144 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 144 S C 2.103 176.766 174.600 0.104 0.000 1.033 144 S CA 1.193 59.521 58.200 0.212 0.000 1.011 144 S CB -0.731 62.645 63.200 0.295 0.000 0.852 144 S HN 0.712 nan 8.310 nan 0.000 0.457 145 A N 1.538 124.399 122.820 0.068 0.000 1.883 145 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 145 A C 2.084 179.686 177.584 0.031 0.000 1.186 145 A CA 1.460 53.526 52.037 0.048 0.000 0.624 145 A CB -0.780 18.239 19.000 0.032 0.000 0.822 145 A HN 0.501 nan 8.150 nan 0.000 0.444 146 I N -0.374 120.213 120.570 0.027 0.000 2.179 146 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 146 I C 2.326 178.418 176.117 -0.042 0.000 1.088 146 I CA 1.359 62.677 61.300 0.031 0.000 1.357 146 I CB -0.425 37.632 38.000 0.095 0.000 1.051 146 I HN 0.296 nan 8.210 nan 0.000 0.409 147 I N 0.121 120.636 120.570 -0.091 0.000 2.163 147 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 147 I C 2.831 178.849 176.117 -0.166 0.000 1.085 147 I CA 1.559 62.710 61.300 -0.247 0.000 1.347 147 I CB -0.429 37.471 38.000 -0.168 0.000 1.044 147 I HN 0.254 nan 8.210 nan 0.000 0.408 148 S N 0.769 116.430 115.700 -0.065 0.000 2.351 148 S HA -0.254 4.216 4.470 -0.000 0.000 0.220 148 S C 1.728 176.321 174.600 -0.012 0.000 1.035 148 S CA 2.163 60.343 58.200 -0.032 0.000 1.031 148 S CB -0.279 62.932 63.200 0.018 0.000 0.928 148 S HN 0.372 nan 8.310 nan 0.000 0.433 149 D N 0.434 120.848 120.400 0.024 0.000 2.178 149 D HA -0.013 4.627 4.640 -0.000 0.000 0.202 149 D C 2.142 178.469 176.300 0.044 0.000 0.974 149 D CA 1.368 55.411 54.000 0.071 0.000 0.841 149 D CB -0.258 40.625 40.800 0.139 0.000 0.953 149 D HN 0.573 nan 8.370 nan 0.000 0.478 150 S N -0.354 115.339 115.700 -0.011 0.000 2.575 150 S HA 0.072 4.542 4.470 -0.000 0.000 0.215 150 S C 1.025 175.581 174.600 -0.074 0.000 0.966 150 S CA -0.286 57.903 58.200 -0.017 0.000 0.911 150 S CB -0.340 62.860 63.200 -0.000 0.000 0.780 150 S HN 0.292 nan 8.310 nan 0.000 0.514 151 L N 1.328 122.490 121.223 -0.100 0.000 3.762 151 L HA -0.172 4.168 4.340 -0.000 0.000 0.460 151 L C 0.170 176.928 176.870 -0.186 0.000 1.255 151 L CA 0.063 54.832 54.840 -0.117 0.000 0.783 151 L CB -1.671 40.351 42.059 -0.062 0.000 1.600 151 L HN 0.489 nan 8.230 nan 0.000 0.862 152 L N 1.019 122.023 121.223 -0.364 0.000 3.597 152 L HA -0.274 4.066 4.340 -0.000 0.000 0.440 152 L C 0.843 177.446 176.870 -0.446 0.000 1.277 152 L CA 1.838 56.330 54.840 -0.580 0.000 0.852 152 L CB -1.388 40.506 42.059 -0.275 0.000 1.708 152 L HN 0.501 nan 8.230 nan 0.000 0.885 153 F N -2.728 117.230 119.950 0.014 0.000 2.953 153 F HA -0.372 4.154 4.527 -0.000 0.000 0.292 153 F C 1.574 177.381 175.800 0.012 0.000 0.747 153 F CA 1.027 59.035 58.000 0.014 0.000 1.222 153 F CB -1.209 37.799 39.000 0.013 0.000 1.457 153 F HN 0.329 nan 8.300 nan 0.000 0.383 154 K N 0.212 120.660 120.400 0.081 0.000 2.352 154 K HA 0.191 4.511 4.320 -0.000 0.000 0.194 154 K C 1.096 177.724 176.600 0.047 0.000 1.038 154 K CA 0.754 57.078 56.287 0.062 0.000 1.023 154 K CB 0.352 32.867 32.500 0.025 0.000 0.840 154 K HN 0.236 nan 8.250 nan 0.000 0.519 155 S N 2.660 118.385 115.700 0.041 0.000 2.564 155 S HA 0.113 4.582 4.470 -0.000 0.000 0.278 155 S C -1.624 173.008 174.600 0.053 0.000 1.333 155 S CA -1.225 56.998 58.200 0.038 0.000 1.048 155 S CB 0.866 64.086 63.200 0.034 0.000 0.900 155 S HN -0.021 nan 8.310 nan 0.000 0.505 156 P HA -0.030 nan 4.420 nan 0.000 0.234 156 P C 1.137 178.466 177.300 0.049 0.000 1.167 156 P CA 0.846 63.972 63.100 0.043 0.000 0.763 156 P CB -0.559 31.161 31.700 0.033 0.000 0.835 157 T N -3.997 110.591 114.554 0.057 0.000 3.085 157 T HA -0.028 4.322 4.350 -0.000 0.000 0.263 157 T C 1.007 175.761 174.700 0.090 0.000 1.127 157 T CA -0.146 61.997 62.100 0.072 0.000 1.103 157 T CB -1.331 67.589 68.868 0.086 0.000 0.921 157 T HN 0.082 nan 8.240 nan 0.000 0.510 158 C N 4.508 123.865 119.300 0.095 0.000 2.566 158 C HA 0.601 5.061 4.460 -0.000 0.000 0.393 158 C C 1.138 176.180 174.990 0.086 0.000 1.309 158 C CA -0.253 58.835 59.018 0.117 0.000 1.801 158 C CB -1.051 26.790 27.740 0.167 0.000 2.493 158 C HN 0.737 nan 8.230 nan 0.000 0.575 159 T N 2.126 116.723 114.554 0.073 0.000 2.949 159 T HA 0.356 4.706 4.350 -0.000 0.000 0.287 159 T C 0.838 175.551 174.700 0.022 0.000 1.034 159 T CA -0.503 61.623 62.100 0.042 0.000 1.018 159 T CB 1.106 69.996 68.868 0.037 0.000 1.135 159 T HN 0.591 nan 8.240 nan 0.000 0.532 160 D N 0.265 120.666 120.400 0.003 0.000 2.158 160 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 160 D C 2.112 178.399 176.300 -0.022 0.000 0.995 160 D CA 1.498 55.486 54.000 -0.020 0.000 0.846 160 D CB -0.098 40.691 40.800 -0.018 0.000 0.941 160 D HN 0.647 nan 8.370 nan 0.000 0.456 161 Q N 0.336 120.133 119.800 -0.005 0.000 2.061 161 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 161 Q C 1.688 177.688 176.000 0.000 0.000 0.984 161 Q CA 1.076 56.877 55.803 -0.004 0.000 0.846 161 Q CB -0.061 28.679 28.738 0.003 0.000 0.902 161 Q HN 0.414 nan 8.270 nan 0.000 0.421 162 D N 0.217 120.631 120.400 0.022 0.000 2.123 162 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 162 D C 2.045 178.373 176.300 0.048 0.000 0.992 162 D CA 1.149 55.184 54.000 0.057 0.000 0.833 162 D CB 0.010 40.876 40.800 0.110 0.000 0.954 162 D HN 0.086 nan 8.370 nan 0.000 0.455 163 V N 1.683 121.572 119.914 -0.042 0.000 2.358 163 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 163 V C 2.597 178.592 176.094 -0.165 0.000 1.047 163 V CA 1.740 63.897 62.300 -0.238 0.000 1.035 163 V CB -0.671 30.981 31.823 -0.285 0.000 0.658 163 V HN 0.168 nan 8.190 nan 0.000 0.452 164 A N -0.080 122.687 122.820 -0.088 0.000 1.898 164 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 164 A C 2.416 179.975 177.584 -0.041 0.000 1.181 164 A CA 1.841 53.840 52.037 -0.064 0.000 0.620 164 A CB -0.699 18.275 19.000 -0.044 0.000 0.819 164 A HN 0.538 nan 8.150 nan 0.000 0.442 165 A N 0.034 122.842 122.820 -0.021 0.000 1.877 165 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 165 A C 2.520 180.105 177.584 0.002 0.000 1.186 165 A CA 2.119 54.151 52.037 -0.008 0.000 0.620 165 A CB -1.076 17.925 19.000 0.002 0.000 0.822 165 A HN 1.038 nan 8.150 nan 0.000 0.443 166 A N -0.229 122.615 122.820 0.040 0.000 1.883 166 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 166 A C 2.148 179.758 177.584 0.043 0.000 1.186 166 A CA 2.088 54.184 52.037 0.098 0.000 0.624 166 A CB -0.534 18.643 19.000 0.296 0.000 0.822 166 A HN 0.556 nan 8.150 nan 0.000 0.444 167 K N -0.221 120.166 120.400 -0.021 0.000 2.020 167 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 167 K C 1.965 178.551 176.600 -0.023 0.000 1.050 167 K CA 1.989 58.257 56.287 -0.033 0.000 0.929 167 K CB -0.237 32.223 32.500 -0.068 0.000 0.714 167 K HN 0.654 nan 8.250 nan 0.000 0.443 168 E N 0.433 120.616 120.200 -0.030 0.000 2.051 168 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 168 E C 2.159 178.732 176.600 -0.046 0.000 0.991 168 E CA 1.351 57.730 56.400 -0.035 0.000 0.799 168 E CB -0.074 29.602 29.700 -0.039 0.000 0.748 168 E HN 0.296 nan 8.360 nan 0.000 0.449 169 L N 0.400 121.594 121.223 -0.049 0.000 2.056 169 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 169 L C 2.539 179.363 176.870 -0.076 0.000 1.078 169 L CA 0.926 55.718 54.840 -0.080 0.000 0.749 169 L CB -0.371 41.639 42.059 -0.082 0.000 0.901 169 L HN 0.139 nan 8.230 nan 0.000 0.433 170 A N -0.800 122.002 122.820 -0.029 0.000 1.969 170 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 170 A C 2.273 179.854 177.584 -0.006 0.000 1.169 170 A CA 1.273 53.305 52.037 -0.008 0.000 0.635 170 A CB -0.315 18.712 19.000 0.046 0.000 0.810 170 A HN 0.347 nan 8.150 nan 0.000 0.445 171 E N -0.134 120.059 120.200 -0.012 0.000 2.047 171 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 171 E C 1.971 178.558 176.600 -0.022 0.000 0.987 171 E CA 1.128 57.522 56.400 -0.011 0.000 0.799 171 E CB -0.224 29.468 29.700 -0.013 0.000 0.752 171 E HN 0.704 nan 8.360 nan 0.000 0.449 172 I N 0.982 121.525 120.570 -0.046 0.000 2.163 172 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 172 I C 2.484 178.569 176.117 -0.053 0.000 1.085 172 I CA 1.291 62.555 61.300 -0.060 0.000 1.347 172 I CB -0.309 37.633 38.000 -0.097 0.000 1.044 172 I HN 0.028 nan 8.210 nan 0.000 0.408 173 A N 0.270 123.047 122.820 -0.072 0.000 2.119 173 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 173 A C 1.882 179.510 177.584 0.074 0.000 1.153 173 A CA 1.008 53.016 52.037 -0.048 0.000 0.692 173 A CB -0.829 18.061 19.000 -0.183 0.000 0.799 173 A HN 0.649 nan 8.150 nan 0.000 0.458 174 G N -1.129 107.701 108.800 0.049 0.000 2.182 174 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.248 174 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.248 174 G C 0.170 175.130 174.900 0.100 0.000 1.042 174 G CA 0.668 45.811 45.100 0.070 0.000 0.775 174 G HN 1.863 nan 8.290 nan 0.000 0.501 175 V N -3.296 116.672 119.914 0.090 0.000 2.823 175 V HA 0.768 4.888 4.120 -0.000 0.000 0.312 175 V C 0.145 176.294 176.094 0.091 0.000 1.072 175 V CA -1.269 61.090 62.300 0.097 0.000 0.937 175 V CB 2.272 34.116 31.823 0.036 0.000 1.013 175 V HN 0.234 nan 8.190 nan 0.000 0.430 176 D N 2.459 122.926 120.400 0.111 0.000 2.358 176 D HA 0.302 4.942 4.640 -0.000 0.000 0.258 176 D C 1.140 177.532 176.300 0.155 0.000 1.223 176 D CA 0.659 54.727 54.000 0.114 0.000 0.886 176 D CB 2.064 42.926 40.800 0.104 0.000 1.120 176 D HN 0.892 nan 8.370 nan 0.000 0.482 177 A N 5.155 128.070 122.820 0.157 0.000 1.930 177 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 177 A C 1.904 179.607 177.584 0.199 0.000 1.175 177 A CA 0.989 53.156 52.037 0.216 0.000 0.627 177 A CB -0.102 19.051 19.000 0.255 0.000 0.815 177 A HN 0.639 nan 8.150 nan 0.000 0.443 178 E N -0.332 119.964 120.200 0.161 0.000 2.072 178 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 178 E C 1.975 178.612 176.600 0.063 0.000 0.985 178 E CA 1.363 57.829 56.400 0.110 0.000 0.801 178 E CB -0.289 29.471 29.700 0.099 0.000 0.750 178 E HN 0.880 nan 8.360 nan 0.000 0.452 179 E N 0.038 120.289 120.200 0.085 0.000 2.016 179 E HA -0.191 4.158 4.350 -0.000 0.000 0.190 179 E C 2.190 178.825 176.600 0.058 0.000 0.985 179 E CA 0.642 57.083 56.400 0.069 0.000 0.802 179 E CB -0.285 29.471 29.700 0.093 0.000 0.762 179 E HN 0.207 nan 8.360 nan 0.000 0.448 180 Y N 0.846 121.137 120.300 -0.016 0.000 2.145 180 Y HA -0.095 4.455 4.550 -0.000 0.000 0.286 180 Y C 2.079 177.921 175.900 -0.095 0.000 1.145 180 Y CA 2.201 60.255 58.100 -0.077 0.000 1.148 180 Y CB -0.790 37.592 38.460 -0.131 0.000 0.981 180 Y HN 0.125 nan 8.280 nan 0.000 0.507 181 G N 0.479 109.197 108.800 -0.136 0.000 2.418 181 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 181 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 181 G C 1.557 176.279 174.900 -0.298 0.000 1.158 181 G CA 1.065 46.019 45.100 -0.244 0.000 0.771 181 G HN 0.454 nan 8.290 nan 0.000 0.545 182 L N 1.073 122.174 121.223 -0.204 0.000 2.056 182 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 182 L C 2.333 179.039 176.870 -0.273 0.000 1.078 182 L CA 1.941 56.669 54.840 -0.187 0.000 0.749 182 L CB -0.953 41.044 42.059 -0.104 0.000 0.901 182 L HN 0.290 nan 8.230 nan 0.000 0.433 183 N N -1.169 117.331 118.700 -0.334 0.000 2.120 183 N HA -0.239 4.501 4.740 -0.000 0.000 0.188 183 N C 1.913 176.878 175.510 -0.908 0.000 1.024 183 N CA 1.592 54.356 53.050 -0.477 0.000 0.852 183 N CB -0.249 38.035 38.487 -0.339 0.000 1.003 183 N HN 0.399 nan 8.380 nan 0.000 0.424 184 M N 0.478 119.430 119.600 -1.081 0.000 2.065 184 M HA -0.169 4.311 4.480 -0.000 0.000 0.259 184 M C 1.538 177.508 176.300 -0.550 0.000 1.069 184 M CA 1.485 56.157 55.300 -1.048 0.000 1.110 184 M CB -0.039 32.107 32.600 -0.757 0.000 1.328 184 M HN 0.116 nan 8.290 nan 0.000 0.405 185 L N 0.837 121.824 121.223 -0.393 0.000 2.042 185 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 185 L C 2.273 179.014 176.870 -0.214 0.000 1.076 185 L CA 1.901 56.596 54.840 -0.242 0.000 0.749 185 L CB -1.091 40.848 42.059 -0.200 0.000 0.893 185 L HN 0.297 nan 8.230 nan 0.000 0.432 186 K N -1.160 119.089 120.400 -0.251 0.000 2.147 186 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 186 K C 2.077 178.576 176.600 -0.168 0.000 1.049 186 K CA 1.183 57.358 56.287 -0.186 0.000 0.936 186 K CB -0.209 32.184 32.500 -0.177 0.000 0.722 186 K HN 0.338 nan 8.250 nan 0.000 0.446 187 A N 0.870 123.542 122.820 -0.246 0.000 1.933 187 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 187 A C 2.318 179.859 177.584 -0.072 0.000 1.175 187 A CA 1.831 53.780 52.037 -0.147 0.000 0.628 187 A CB -0.901 17.992 19.000 -0.179 0.000 0.814 187 A HN 0.427 nan 8.150 nan 0.000 0.444 188 G N -1.174 107.572 108.800 -0.090 0.000 2.484 188 G HA2 0.182 4.142 3.960 -0.000 0.000 0.218 188 G HA3 0.182 4.142 3.960 -0.000 0.000 0.218 188 G C 1.270 176.149 174.900 -0.036 0.000 1.130 188 G CA 0.973 46.047 45.100 -0.044 0.000 0.784 188 G HN 0.800 nan 8.290 nan 0.000 0.543 189 A N -0.144 122.644 122.820 -0.053 0.000 2.308 189 A HA 0.246 4.566 4.320 -0.000 0.000 0.217 189 A C 0.823 178.389 177.584 -0.031 0.000 1.216 189 A CA -0.062 51.951 52.037 -0.041 0.000 0.864 189 A CB 0.086 19.055 19.000 -0.053 0.000 0.902 189 A HN 0.169 nan 8.150 nan 0.000 0.499 190 D N 1.183 121.566 120.400 -0.029 0.000 2.441 190 D HA 0.145 4.785 4.640 -0.000 0.000 0.243 190 D C 0.379 176.675 176.300 -0.007 0.000 1.257 190 D CA 0.136 54.126 54.000 -0.017 0.000 1.027 190 D CB 0.058 40.851 40.800 -0.012 0.000 1.084 190 D HN 0.361 nan 8.370 nan 0.000 0.514 191 L N 2.572 123.791 121.223 -0.007 0.000 2.688 191 L HA 0.015 4.355 4.340 -0.000 0.000 0.234 191 L C 2.114 178.984 176.870 -0.000 0.000 1.192 191 L CA -0.125 54.714 54.840 -0.002 0.000 0.984 191 L CB -0.256 41.801 42.059 -0.003 0.000 1.232 191 L HN 0.246 nan 8.230 nan 0.000 0.465 192 S N -0.228 115.471 115.700 -0.000 0.000 2.395 192 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 192 S C 1.512 176.114 174.600 0.003 0.000 1.027 192 S CA 0.537 58.737 58.200 0.000 0.000 0.965 192 S CB -0.037 63.163 63.200 0.000 0.000 0.812 192 S HN 0.377 nan 8.310 nan 0.000 0.482 193 K N 0.583 120.986 120.400 0.005 0.000 2.498 193 K HA 0.365 4.685 4.320 -0.000 0.000 0.207 193 K C -0.701 175.903 176.600 0.007 0.000 1.033 193 K CA -0.114 56.177 56.287 0.007 0.000 1.138 193 K CB 0.524 33.029 32.500 0.009 0.000 0.860 193 K HN 0.121 nan 8.250 nan 0.000 0.490 194 K N 1.515 121.919 120.400 0.007 0.000 2.211 194 K HA 0.136 4.456 4.320 -0.000 0.000 0.275 194 K C -0.044 176.559 176.600 0.005 0.000 1.024 194 K CA -0.371 55.921 56.287 0.008 0.000 0.887 194 K CB 1.272 33.778 32.500 0.011 0.000 1.084 194 K HN 0.118 nan 8.250 nan 0.000 0.463 195 T N -1.132 113.425 114.554 0.005 0.000 2.813 195 T HA 0.054 4.404 4.350 -0.000 0.000 0.297 195 T C 1.504 176.205 174.700 0.001 0.000 1.036 195 T CA -0.345 61.756 62.100 0.002 0.000 1.044 195 T CB 0.808 69.677 68.868 0.001 0.000 0.993 195 T HN 0.301 nan 8.240 nan 0.000 0.535 196 V N -0.788 119.122 119.914 -0.006 0.000 2.490 196 V HA -0.062 4.058 4.120 -0.000 0.000 0.250 196 V C 2.316 178.403 176.094 -0.011 0.000 1.061 196 V CA 1.629 63.922 62.300 -0.012 0.000 1.064 196 V CB -1.369 30.439 31.823 -0.025 0.000 0.670 196 V HN 0.855 nan 8.190 nan 0.000 0.461 197 E N 0.999 121.194 120.200 -0.009 0.000 2.077 197 E HA -0.172 4.177 4.350 -0.000 0.000 0.193 197 E C 2.243 178.854 176.600 0.017 0.000 0.989 197 E CA 1.901 58.300 56.400 -0.002 0.000 0.800 197 E CB -0.357 29.342 29.700 -0.001 0.000 0.746 197 E HN 0.783 nan 8.360 nan 0.000 0.452 198 E N 0.183 120.393 120.200 0.018 0.000 2.077 198 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 198 E C 2.104 178.727 176.600 0.037 0.000 0.989 198 E CA 0.750 57.166 56.400 0.027 0.000 0.800 198 E CB -0.122 29.591 29.700 0.022 0.000 0.746 198 E HN 0.227 nan 8.360 nan 0.000 0.452 199 L N 0.797 122.038 121.223 0.030 0.000 2.042 199 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 199 L C 2.566 179.479 176.870 0.072 0.000 1.076 199 L CA 1.095 55.959 54.840 0.040 0.000 0.749 199 L CB -0.558 41.516 42.059 0.025 0.000 0.893 199 L HN 0.284 nan 8.230 nan 0.000 0.432 200 I N -3.876 116.741 120.570 0.079 0.000 3.684 200 I HA -0.005 4.164 4.170 -0.000 0.000 0.304 200 I C 2.123 178.373 176.117 0.222 0.000 1.278 200 I CA 0.853 62.259 61.300 0.176 0.000 1.272 200 I CB -0.011 38.035 38.000 0.077 0.000 1.029 200 I HN 0.164 nan 8.210 nan 0.000 0.458 201 S N 0.558 116.334 115.700 0.127 0.000 2.599 201 S HA 0.226 4.696 4.470 -0.000 0.000 0.236 201 S C 1.737 176.384 174.600 0.079 0.000 1.077 201 S CA -0.196 58.069 58.200 0.109 0.000 0.906 201 S CB -0.602 62.646 63.200 0.080 0.000 0.804 201 S HN 0.442 nan 8.310 nan 0.000 0.497 202 L N 1.362 122.625 121.223 0.068 0.000 2.089 202 L HA -0.064 4.276 4.340 -0.000 0.000 0.213 202 L C 1.059 177.968 176.870 0.065 0.000 1.079 202 L CA 1.880 56.755 54.840 0.059 0.000 0.758 202 L CB -0.294 41.794 42.059 0.050 0.000 0.891 202 L HN 0.399 nan 8.230 nan 0.000 0.433 203 D N -0.370 120.068 120.400 0.063 0.000 2.938 203 D HA 0.314 4.954 4.640 -0.000 0.000 0.369 203 D C -0.316 176.001 176.300 0.030 0.000 1.301 203 D CA -0.129 53.904 54.000 0.055 0.000 0.805 203 D CB 0.421 41.252 40.800 0.052 0.000 1.161 203 D HN 0.094 nan 8.370 nan 0.000 0.474 204 A N 1.129 123.964 122.820 0.025 0.000 2.306 204 A HA 0.756 5.076 4.320 -0.000 0.000 0.314 204 A C -0.120 177.415 177.584 -0.081 0.000 1.164 204 A CA -0.459 51.568 52.037 -0.017 0.000 0.822 204 A CB 0.900 19.918 19.000 0.031 0.000 1.130 204 A HN 0.199 nan 8.150 nan 0.000 0.496 205 K N 1.532 121.851 120.400 -0.134 0.000 2.482 205 K HA 0.357 4.677 4.320 -0.000 0.000 0.251 205 K C -1.086 175.292 176.600 -0.371 0.000 0.936 205 K CA -0.393 55.722 56.287 -0.286 0.000 0.791 205 K CB 2.474 34.768 32.500 -0.343 0.000 1.213 205 K HN 0.835 nan 8.250 nan 0.000 0.428 206 E N 2.038 121.979 120.200 -0.431 0.000 2.313 206 E HA 0.400 4.750 4.350 -0.000 0.000 0.272 206 E C -0.915 175.276 176.600 -0.681 0.000 1.038 206 E CA -0.321 55.867 56.400 -0.353 0.000 0.863 206 E CB 0.892 30.491 29.700 -0.169 0.000 1.060 206 E HN 0.238 nan 8.360 nan 0.000 0.402 207 F N -0.273 119.655 119.950 -0.037 0.000 2.613 207 F HA 0.320 4.847 4.527 -0.000 0.000 0.314 207 F C -0.038 175.756 175.800 -0.010 0.000 1.075 207 F CA -0.849 57.138 58.000 -0.021 0.000 0.945 207 F CB 2.325 41.304 39.000 -0.035 0.000 1.310 207 F HN 0.139 nan 8.300 nan 0.000 0.467 208 T N 3.526 118.198 114.554 0.197 0.000 2.788 208 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 208 T C -0.972 173.791 174.700 0.105 0.000 1.009 208 T CA -0.375 61.796 62.100 0.117 0.000 0.949 208 T CB 0.464 69.378 68.868 0.077 0.000 0.946 208 T HN 0.127 nan 8.240 nan 0.000 0.453 209 L N 4.271 125.538 121.223 0.072 0.000 2.272 209 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 209 L C 1.328 178.209 176.870 0.018 0.000 1.045 209 L CA 0.676 55.533 54.840 0.029 0.000 0.842 209 L CB -0.189 41.870 42.059 -0.000 0.000 1.224 209 L HN 0.951 nan 8.230 nan 0.000 0.430 210 G N 3.183 111.992 108.800 0.015 0.000 2.646 210 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.324 210 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.324 210 G C 0.917 175.828 174.900 0.018 0.000 1.195 210 G CA 0.753 45.860 45.100 0.011 0.000 0.976 210 G HN 0.713 nan 8.290 nan 0.000 0.546 211 S N 0.696 116.406 115.700 0.015 0.000 2.556 211 S HA 0.386 4.856 4.470 -0.000 0.000 0.216 211 S C 0.662 175.276 174.600 0.024 0.000 0.970 211 S CA 0.742 58.953 58.200 0.019 0.000 0.912 211 S CB 0.430 63.638 63.200 0.014 0.000 0.790 211 S HN 0.600 nan 8.310 nan 0.000 0.504 212 K N 2.174 122.590 120.400 0.026 0.000 2.143 212 K HA 0.386 4.706 4.320 -0.000 0.000 0.272 212 K C -0.630 175.997 176.600 0.044 0.000 1.001 212 K CA -0.270 56.036 56.287 0.032 0.000 0.915 212 K CB 1.448 33.964 32.500 0.026 0.000 1.047 212 K HN 0.156 nan 8.250 nan 0.000 0.458 213 K N 2.172 122.600 120.400 0.047 0.000 2.234 213 K HA 0.320 4.640 4.320 -0.000 0.000 0.277 213 K C -1.014 175.624 176.600 0.063 0.000 1.038 213 K CA -0.499 55.821 56.287 0.055 0.000 0.888 213 K CB 0.872 33.401 32.500 0.048 0.000 1.091 213 K HN 0.242 nan 8.250 nan 0.000 0.467 214 V N 3.352 123.313 119.914 0.077 0.000 2.735 214 V HA 0.339 4.458 4.120 -0.000 0.000 0.310 214 V C -0.811 175.313 176.094 0.049 0.000 1.061 214 V CA -0.889 61.454 62.300 0.072 0.000 0.913 214 V CB 1.868 33.741 31.823 0.083 0.000 1.005 214 V HN 0.801 nan 8.190 nan 0.000 0.428 215 E N 3.281 123.440 120.200 -0.068 0.000 2.210 215 E HA 0.673 5.023 4.350 -0.000 0.000 0.266 215 E C -1.569 174.746 176.600 -0.475 0.000 0.883 215 E CA -0.584 55.663 56.400 -0.255 0.000 0.761 215 E CB 1.692 31.183 29.700 -0.348 0.000 1.156 215 E HN 0.643 nan 8.360 nan 0.000 0.412 216 I N 3.493 123.916 120.570 -0.246 0.000 2.410 216 I HA 0.507 4.677 4.170 -0.000 0.000 0.286 216 I C -0.331 175.669 176.117 -0.196 0.000 1.009 216 I CA -0.724 60.447 61.300 -0.215 0.000 1.111 216 I CB 1.751 39.752 38.000 0.001 0.000 1.262 216 I HN 0.478 nan 8.210 nan 0.000 0.443 217 A N 5.904 128.578 122.820 -0.244 0.000 2.325 217 A HA 0.737 5.057 4.320 -0.000 0.000 0.333 217 A C -0.707 176.894 177.584 0.028 0.000 1.155 217 A CA -0.469 51.546 52.037 -0.037 0.000 0.814 217 A CB 1.658 20.737 19.000 0.132 0.000 1.206 217 A HN 0.733 nan 8.150 nan 0.000 0.482 218 Q N 0.509 120.331 119.800 0.036 0.000 2.394 218 Q HA 0.687 5.027 4.340 -0.000 0.000 0.273 218 Q C -1.537 174.485 176.000 0.037 0.000 1.089 218 Q CA -0.734 55.087 55.803 0.030 0.000 0.812 218 Q CB 2.190 30.937 28.738 0.016 0.000 1.353 218 Q HN 0.870 nan 8.270 nan 0.000 0.438 219 V N 0.510 120.440 119.914 0.026 0.000 2.760 219 V HA 0.572 4.692 4.120 -0.000 0.000 0.309 219 V C -0.893 175.204 176.094 0.004 0.000 1.077 219 V CA -1.223 61.089 62.300 0.020 0.000 0.910 219 V CB 1.832 33.670 31.823 0.025 0.000 1.008 219 V HN 0.726 nan 8.190 nan 0.000 0.424 220 N N 1.771 120.470 118.700 -0.002 0.000 2.488 220 N HA 0.673 5.413 4.740 -0.000 0.000 0.274 220 N C -0.213 175.285 175.510 -0.019 0.000 1.111 220 N CA 0.175 53.216 53.050 -0.016 0.000 0.974 220 N CB 1.626 40.098 38.487 -0.024 0.000 1.089 220 N HN 1.016 nan 8.380 nan 0.000 0.465 221 T N -0.696 113.844 114.554 -0.023 0.000 2.883 221 T HA 0.379 4.729 4.350 -0.000 0.000 0.301 221 T C 0.554 175.236 174.700 -0.029 0.000 1.158 221 T CA -0.722 61.364 62.100 -0.023 0.000 1.007 221 T CB 0.790 69.648 68.868 -0.017 0.000 1.186 221 T HN 0.168 nan 8.240 nan 0.000 0.499 222 V N -0.178 119.719 119.914 -0.029 0.000 3.621 222 V HA 0.537 4.657 4.120 -0.000 0.000 0.285 222 V C 0.050 176.130 176.094 -0.024 0.000 1.346 222 V CA 0.303 62.585 62.300 -0.030 0.000 1.104 222 V CB 0.119 31.921 31.823 -0.034 0.000 0.913 222 V HN 0.718 nan 8.190 nan 0.000 0.432 223 D N -0.301 120.087 120.400 -0.021 0.000 2.318 223 D HA 0.350 4.990 4.640 -0.000 0.000 0.233 223 D C 0.788 177.078 176.300 -0.016 0.000 1.348 223 D CA -0.397 53.592 54.000 -0.017 0.000 0.983 223 D CB 0.826 41.617 40.800 -0.015 0.000 1.416 223 D HN 0.115 nan 8.370 nan 0.000 0.558 224 I N 1.335 121.895 120.570 -0.017 0.000 2.315 224 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 224 I C 1.883 177.991 176.117 -0.014 0.000 1.125 224 I CA 0.802 62.092 61.300 -0.017 0.000 1.392 224 I CB 0.154 38.142 38.000 -0.020 0.000 1.065 224 I HN 0.336 nan 8.210 nan 0.000 0.424 225 E N 0.638 120.830 120.200 -0.013 0.000 2.204 225 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 225 E C 1.695 178.290 176.600 -0.010 0.000 0.990 225 E CA 0.989 57.382 56.400 -0.011 0.000 0.821 225 E CB -0.340 29.354 29.700 -0.010 0.000 0.750 225 E HN 0.456 nan 8.360 nan 0.000 0.477 226 D N -0.258 120.136 120.400 -0.010 0.000 2.144 226 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 226 D C 1.939 178.234 176.300 -0.008 0.000 0.978 226 D CA 0.714 54.709 54.000 -0.009 0.000 0.833 226 D CB 0.286 41.081 40.800 -0.009 0.000 0.961 226 D HN 0.061 nan 8.370 nan 0.000 0.470 227 V N 0.581 120.490 119.914 -0.008 0.000 2.446 227 V HA -0.100 4.020 4.120 -0.000 0.000 0.244 227 V C 2.382 178.472 176.094 -0.007 0.000 1.039 227 V CA 0.966 63.263 62.300 -0.006 0.000 1.045 227 V CB -0.318 31.502 31.823 -0.004 0.000 0.681 227 V HN 0.055 nan 8.190 nan 0.000 0.459 228 K N 0.454 120.848 120.400 -0.009 0.000 2.148 228 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 228 K C 2.193 178.788 176.600 -0.009 0.000 1.050 228 K CA 1.033 57.314 56.287 -0.009 0.000 0.942 228 K CB -0.082 32.412 32.500 -0.010 0.000 0.724 228 K HN 0.330 nan 8.250 nan 0.000 0.446 229 K N 0.246 120.640 120.400 -0.009 0.000 2.228 229 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 229 K C 1.311 177.905 176.600 -0.009 0.000 1.045 229 K CA 1.331 57.613 56.287 -0.008 0.000 0.931 229 K CB -0.022 32.474 32.500 -0.008 0.000 0.727 229 K HN 0.169 nan 8.250 nan 0.000 0.458 230 R N 0.327 120.821 120.500 -0.010 0.000 2.480 230 R HA 0.054 4.394 4.340 -0.000 0.000 0.277 230 R C 1.650 177.941 176.300 -0.016 0.000 1.008 230 R CA -0.151 55.941 56.100 -0.012 0.000 1.090 230 R CB 0.233 30.526 30.300 -0.011 0.000 1.234 230 R HN 0.250 nan 8.270 nan 0.000 0.549 231 Q N 1.219 121.010 119.800 -0.015 0.000 2.061 231 Q HA -0.214 4.125 4.340 -0.000 0.000 0.204 231 Q C 1.995 177.981 176.000 -0.023 0.000 0.984 231 Q CA 2.046 57.839 55.803 -0.018 0.000 0.846 231 Q CB -0.034 28.696 28.738 -0.013 0.000 0.902 231 Q HN 0.449 nan 8.270 nan 0.000 0.421 232 A N 0.617 123.425 122.820 -0.020 0.000 1.892 232 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 232 A C 1.808 179.374 177.584 -0.029 0.000 1.188 232 A CA 2.018 54.041 52.037 -0.022 0.000 0.631 232 A CB -0.630 18.359 19.000 -0.017 0.000 0.822 232 A HN 0.458 nan 8.150 nan 0.000 0.447 233 E N -0.073 120.110 120.200 -0.028 0.000 2.106 233 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 233 E C 1.916 178.489 176.600 -0.046 0.000 0.984 233 E CA 0.859 57.239 56.400 -0.032 0.000 0.806 233 E CB -0.335 29.351 29.700 -0.025 0.000 0.750 233 E HN 0.644 nan 8.360 nan 0.000 0.458 234 L N 0.645 121.840 121.223 -0.048 0.000 2.056 234 L HA -0.166 4.173 4.340 -0.000 0.000 0.207 234 L C 2.240 179.048 176.870 -0.103 0.000 1.078 234 L CA 1.275 56.073 54.840 -0.070 0.000 0.749 234 L CB -0.328 41.701 42.059 -0.050 0.000 0.901 234 L HN 0.147 nan 8.230 nan 0.000 0.433 235 E N 0.089 120.242 120.200 -0.077 0.000 2.118 235 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 235 E C 2.272 178.819 176.600 -0.089 0.000 0.992 235 E CA 1.127 57.478 56.400 -0.082 0.000 0.804 235 E CB -0.151 29.520 29.700 -0.048 0.000 0.741 235 E HN 0.518 nan 8.360 nan 0.000 0.458 236 A N 1.287 124.064 122.820 -0.071 0.000 1.858 236 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 236 A C 2.581 180.115 177.584 -0.085 0.000 1.190 236 A CA 1.984 53.983 52.037 -0.063 0.000 0.617 236 A CB -0.932 18.041 19.000 -0.045 0.000 0.827 236 A HN 0.235 nan 8.150 nan 0.000 0.443 237 V N -2.075 117.777 119.914 -0.103 0.000 2.548 237 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 237 V C 2.238 178.211 176.094 -0.202 0.000 1.055 237 V CA 1.699 63.928 62.300 -0.119 0.000 1.065 237 V CB -0.878 30.886 31.823 -0.098 0.000 0.681 237 V HN 0.465 nan 8.190 nan 0.000 0.462 238 I N 1.057 121.445 120.570 -0.304 0.000 2.202 238 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 238 I C 2.841 178.775 176.117 -0.306 0.000 1.091 238 I CA 1.821 62.794 61.300 -0.546 0.000 1.368 238 I CB -0.426 37.186 38.000 -0.646 0.000 1.058 238 I HN 0.284 nan 8.210 nan 0.000 0.410 239 S N 0.460 116.057 115.700 -0.170 0.000 2.374 239 S HA -0.275 4.195 4.470 -0.000 0.000 0.227 239 S C 1.988 176.554 174.600 -0.056 0.000 1.037 239 S CA 1.544 59.694 58.200 -0.082 0.000 1.024 239 S CB -0.297 62.869 63.200 -0.057 0.000 0.861 239 S HN 0.338 nan 8.310 nan 0.000 0.456 240 K N 0.881 121.242 120.400 -0.065 0.000 2.032 240 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 240 K C 1.966 178.553 176.600 -0.020 0.000 1.048 240 K CA 1.556 57.821 56.287 -0.038 0.000 0.927 240 K CB -0.292 32.184 32.500 -0.041 0.000 0.712 240 K HN 0.187 nan 8.250 nan 0.000 0.441 241 V N 0.678 120.571 119.914 -0.035 0.000 2.295 241 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 241 V C 2.352 178.489 176.094 0.072 0.000 1.049 241 V CA 1.640 63.957 62.300 0.027 0.000 1.024 241 V CB -0.315 31.538 31.823 0.050 0.000 0.648 241 V HN 0.170 nan 8.190 nan 0.000 0.447 242 V N 0.440 120.394 119.914 0.065 0.000 2.278 242 V HA -0.351 3.769 4.120 -0.000 0.000 0.251 242 V C 2.705 178.832 176.094 0.055 0.000 1.062 242 V CA 2.384 64.735 62.300 0.086 0.000 1.038 242 V CB -1.226 30.641 31.823 0.072 0.000 0.646 242 V HN 0.586 nan 8.190 nan 0.000 0.447 243 A N -0.626 122.212 122.820 0.030 0.000 1.873 243 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 243 A C 2.184 179.784 177.584 0.027 0.000 1.186 243 A CA 1.877 53.928 52.037 0.024 0.000 0.616 243 A CB -0.489 18.517 19.000 0.011 0.000 0.823 243 A HN 0.627 nan 8.150 nan 0.000 0.442 244 E N -0.268 119.948 120.200 0.027 0.000 2.072 244 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 244 E C 1.505 178.125 176.600 0.034 0.000 0.985 244 E CA 1.251 57.667 56.400 0.026 0.000 0.801 244 E CB -0.089 29.626 29.700 0.024 0.000 0.750 244 E HN 0.537 nan 8.360 nan 0.000 0.452 245 K N 0.254 120.683 120.400 0.048 0.000 2.374 245 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 245 K C -0.414 176.215 176.600 0.049 0.000 1.023 245 K CA 0.023 56.340 56.287 0.050 0.000 1.103 245 K CB 0.130 32.670 32.500 0.068 0.000 0.848 245 K HN 0.125 nan 8.250 nan 0.000 0.528 246 N N 1.603 120.331 118.700 0.046 0.000 2.738 246 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 246 N C -1.022 174.519 175.510 0.052 0.000 1.047 246 N CA -0.038 53.038 53.050 0.043 0.000 0.707 246 N CB -1.308 37.199 38.487 0.033 0.000 0.937 246 N HN 0.176 nan 8.380 nan 0.000 0.545 247 L N -0.047 121.218 121.223 0.070 0.000 2.371 247 L HA 0.193 4.532 4.340 -0.000 0.000 0.272 247 L C 1.336 178.250 176.870 0.073 0.000 1.124 247 L CA -0.382 54.508 54.840 0.083 0.000 0.816 247 L CB 0.624 42.759 42.059 0.128 0.000 1.129 247 L HN 0.182 nan 8.230 nan 0.000 0.448 248 D N 1.587 122.026 120.400 0.065 0.000 2.289 248 D HA 0.102 4.742 4.640 -0.000 0.000 0.207 248 D C -0.091 176.251 176.300 0.070 0.000 0.966 248 D CA 1.029 55.063 54.000 0.057 0.000 0.868 248 D CB 0.769 41.596 40.800 0.045 0.000 0.943 248 D HN 0.130 nan 8.370 nan 0.000 0.514 249 L N -0.204 121.073 121.223 0.090 0.000 2.611 249 L HA 0.351 4.691 4.340 -0.000 0.000 0.260 249 L C -2.123 174.842 176.870 0.158 0.000 0.924 249 L CA -0.776 54.131 54.840 0.111 0.000 0.901 249 L CB 2.129 44.234 42.059 0.077 0.000 1.369 249 L HN -0.286 nan 8.230 nan 0.000 0.415 250 F N 5.637 125.613 119.950 0.043 0.000 2.444 250 F HA 0.727 5.254 4.527 -0.000 0.000 0.342 250 F C -1.321 174.505 175.800 0.044 0.000 1.121 250 F CA -0.725 57.303 58.000 0.046 0.000 0.997 250 F CB 1.630 40.651 39.000 0.035 0.000 1.130 250 F HN 0.477 nan 8.300 nan 0.000 0.454 251 L N 7.896 129.156 121.223 0.061 0.000 2.319 251 L HA 0.556 4.896 4.340 -0.000 0.000 0.281 251 L C -1.793 175.143 176.870 0.111 0.000 1.005 251 L CA -0.701 54.209 54.840 0.118 0.000 0.828 251 L CB 1.198 43.285 42.059 0.046 0.000 1.227 251 L HN 0.629 nan 8.230 nan 0.000 0.415 252 L N 6.370 127.754 121.223 0.269 0.000 2.276 252 L HA 0.596 4.936 4.340 -0.000 0.000 0.286 252 L C -0.940 175.978 176.870 0.082 0.000 1.061 252 L CA -0.022 54.953 54.840 0.226 0.000 0.807 252 L CB 1.514 43.731 42.059 0.262 0.000 1.177 252 L HN 0.423 nan 8.230 nan 0.000 0.429 253 V N 7.278 127.216 119.914 0.041 0.000 2.334 253 V HA 0.402 4.522 4.120 -0.000 0.000 0.281 253 V C 0.076 176.167 176.094 -0.005 0.000 1.016 253 V CA -0.370 61.923 62.300 -0.013 0.000 0.832 253 V CB 1.106 32.908 31.823 -0.035 0.000 0.999 253 V HN 0.583 nan 8.190 nan 0.000 0.439 254 I N 4.243 124.803 120.570 -0.017 0.000 2.307 254 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 254 I C 0.247 176.348 176.117 -0.027 0.000 1.021 254 I CA 0.092 61.385 61.300 -0.012 0.000 1.224 254 I CB 1.404 39.399 38.000 -0.009 0.000 1.376 254 I HN 0.474 nan 8.210 nan 0.000 0.470 255 T N 4.212 118.752 114.554 -0.023 0.000 2.756 255 T HA 0.124 4.474 4.350 -0.000 0.000 0.290 255 T C -0.223 174.461 174.700 -0.028 0.000 0.985 255 T CA -0.451 61.631 62.100 -0.030 0.000 0.955 255 T CB 0.894 69.746 68.868 -0.026 0.000 0.930 255 T HN 0.400 nan 8.240 nan 0.000 0.451 256 D N 3.472 123.854 120.400 -0.030 0.000 2.344 256 D HA 0.059 4.699 4.640 -0.000 0.000 0.253 256 D C 1.423 177.705 176.300 -0.029 0.000 1.255 256 D CA -0.549 53.434 54.000 -0.028 0.000 0.894 256 D CB 0.487 41.271 40.800 -0.027 0.000 1.067 256 D HN 0.652 nan 8.370 nan 0.000 0.492 257 I N 1.011 121.561 120.570 -0.033 0.000 3.291 257 I HA -0.043 4.127 4.170 -0.000 0.000 0.279 257 I C 1.277 177.373 176.117 -0.036 0.000 1.294 257 I CA 0.179 61.456 61.300 -0.037 0.000 1.428 257 I CB 0.105 38.077 38.000 -0.048 0.000 1.070 257 I HN 0.248 nan 8.210 nan 0.000 0.478 258 L N 0.599 121.804 121.223 -0.032 0.000 2.249 258 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 258 L C 2.012 178.871 176.870 -0.019 0.000 1.090 258 L CA 0.741 55.565 54.840 -0.026 0.000 0.802 258 L CB -0.217 41.827 42.059 -0.025 0.000 0.947 258 L HN 0.261 nan 8.230 nan 0.000 0.453 259 E N -0.519 119.670 120.200 -0.019 0.000 2.526 259 E HA 0.047 4.397 4.350 -0.000 0.000 0.208 259 E C -0.301 176.290 176.600 -0.014 0.000 0.997 259 E CA -0.132 56.258 56.400 -0.015 0.000 0.961 259 E CB 0.370 30.060 29.700 -0.016 0.000 1.030 259 E HN 0.224 nan 8.360 nan 0.000 0.483 260 N N 2.576 121.266 118.700 -0.016 0.000 2.716 260 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 260 N C -1.303 174.195 175.510 -0.021 0.000 1.033 260 N CA 1.090 54.130 53.050 -0.016 0.000 0.727 260 N CB -0.551 37.932 38.487 -0.006 0.000 0.950 260 N HN 0.166 nan 8.380 nan 0.000 0.541 261 D N -1.102 119.281 120.400 -0.029 0.000 2.527 261 D HA 0.573 5.213 4.640 -0.000 0.000 0.233 261 D C -0.294 175.974 176.300 -0.052 0.000 1.063 261 D CA -0.240 53.736 54.000 -0.040 0.000 0.880 261 D CB 1.595 42.374 40.800 -0.035 0.000 1.457 261 D HN -0.053 nan 8.370 nan 0.000 0.475 262 S N 0.320 115.973 115.700 -0.078 0.000 2.568 262 S HA 0.563 5.033 4.470 -0.000 0.000 0.293 262 S C -0.901 173.639 174.600 -0.099 0.000 1.089 262 S CA -0.656 57.493 58.200 -0.086 0.000 0.945 262 S CB 1.787 64.923 63.200 -0.106 0.000 1.077 262 S HN 0.329 nan 8.310 nan 0.000 0.485 263 L N 2.784 123.961 121.223 -0.076 0.000 2.282 263 L HA 0.772 5.111 4.340 -0.000 0.000 0.288 263 L C -0.058 176.766 176.870 -0.077 0.000 1.033 263 L CA -0.207 54.590 54.840 -0.072 0.000 0.807 263 L CB 0.682 42.715 42.059 -0.043 0.000 1.209 263 L HN 0.754 nan 8.230 nan 0.000 0.423 264 A N 5.170 127.930 122.820 -0.100 0.000 2.331 264 A HA 0.596 4.916 4.320 -0.000 0.000 0.283 264 A C -1.015 176.558 177.584 -0.018 0.000 1.142 264 A CA -0.449 51.542 52.037 -0.077 0.000 0.812 264 A CB 0.643 19.565 19.000 -0.130 0.000 1.074 264 A HN 0.732 nan 8.150 nan 0.000 0.497 265 L N 2.776 124.012 121.223 0.022 0.000 2.342 265 L HA 0.723 5.062 4.340 -0.000 0.000 0.276 265 L C -0.068 176.854 176.870 0.087 0.000 0.997 265 L CA -0.182 54.683 54.840 0.043 0.000 0.838 265 L CB 1.106 43.189 42.059 0.040 0.000 1.224 265 L HN 0.784 nan 8.230 nan 0.000 0.416 266 A N 6.416 129.281 122.820 0.075 0.000 2.303 266 A HA 0.846 5.166 4.320 -0.000 0.000 0.320 266 A C -0.979 176.659 177.584 0.089 0.000 1.192 266 A CA -0.500 51.599 52.037 0.103 0.000 0.821 266 A CB 0.655 19.707 19.000 0.087 0.000 1.188 266 A HN 0.546 nan 8.150 nan 0.000 0.492 267 I N 1.621 122.262 120.570 0.119 0.000 2.545 267 I HA 0.804 4.974 4.170 -0.000 0.000 0.292 267 I C 0.493 176.671 176.117 0.102 0.000 1.040 267 I CA 0.185 61.533 61.300 0.081 0.000 1.068 267 I CB 1.126 39.148 38.000 0.036 0.000 1.251 267 I HN 1.135 nan 8.210 nan 0.000 0.424 268 G N 4.952 113.793 108.800 0.070 0.000 2.340 268 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.527 268 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.527 268 G C 0.032 174.964 174.900 0.052 0.000 1.381 268 G CA -0.740 44.402 45.100 0.069 0.000 1.001 268 G HN 0.437 nan 8.290 nan 0.000 0.626 269 N N -0.013 118.714 118.700 0.045 0.000 2.272 269 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 269 N C 1.381 176.912 175.510 0.034 0.000 1.014 269 N CA 1.467 54.538 53.050 0.035 0.000 0.870 269 N CB 0.144 38.649 38.487 0.030 0.000 0.975 269 N HN 0.561 nan 8.380 nan 0.000 0.433 270 E N -0.264 119.960 120.200 0.040 0.000 2.437 270 E HA 0.259 4.608 4.350 -0.000 0.000 0.195 270 E C 1.182 177.807 176.600 0.043 0.000 1.029 270 E CA -0.226 56.195 56.400 0.036 0.000 0.948 270 E CB 0.146 29.865 29.700 0.032 0.000 1.082 270 E HN 0.204 nan 8.360 nan 0.000 0.456 271 A N 1.358 124.207 122.820 0.049 0.000 1.948 271 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 271 A C 2.334 179.949 177.584 0.053 0.000 1.177 271 A CA 1.903 53.974 52.037 0.057 0.000 0.636 271 A CB -0.340 18.691 19.000 0.052 0.000 0.815 271 A HN 0.296 nan 8.150 nan 0.000 0.449 272 A N -0.704 122.140 122.820 0.039 0.000 2.070 272 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 272 A C 1.901 179.504 177.584 0.033 0.000 1.159 272 A CA 1.573 53.630 52.037 0.034 0.000 0.656 272 A CB -0.264 18.751 19.000 0.024 0.000 0.800 272 A HN 0.375 nan 8.150 nan 0.000 0.453 273 K N -0.219 120.198 120.400 0.029 0.000 2.365 273 K HA 0.042 4.362 4.320 -0.000 0.000 0.199 273 K C 1.708 178.321 176.600 0.022 0.000 1.045 273 K CA 0.782 57.075 56.287 0.011 0.000 0.962 273 K CB -0.480 32.019 32.500 -0.001 0.000 0.759 273 K HN 0.393 nan 8.250 nan 0.000 0.469 274 V N 1.518 121.478 119.914 0.077 0.000 2.515 274 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 274 V C 2.042 178.257 176.094 0.201 0.000 1.058 274 V CA 1.534 63.943 62.300 0.181 0.000 1.064 274 V CB -0.373 31.567 31.823 0.196 0.000 0.675 274 V HN 0.348 nan 8.190 nan 0.000 0.461 275 E N 0.090 120.356 120.200 0.111 0.000 2.106 275 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 275 E C 2.239 178.875 176.600 0.059 0.000 0.984 275 E CA 1.216 57.672 56.400 0.092 0.000 0.806 275 E CB -0.085 29.649 29.700 0.056 0.000 0.750 275 E HN 0.527 nan 8.360 nan 0.000 0.458 276 K N 0.807 121.217 120.400 0.016 0.000 2.062 276 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 276 K C 2.137 178.684 176.600 -0.088 0.000 1.051 276 K CA 0.986 57.257 56.287 -0.026 0.000 0.941 276 K CB -0.047 32.432 32.500 -0.034 0.000 0.719 276 K HN 0.055 nan 8.250 nan 0.000 0.440 277 A N 0.141 122.863 122.820 -0.164 0.000 1.933 277 A HA -0.098 4.221 4.320 -0.000 0.000 0.218 277 A C 1.478 178.700 177.584 -0.604 0.000 1.175 277 A CA 1.286 53.052 52.037 -0.451 0.000 0.628 277 A CB -0.431 18.164 19.000 -0.675 0.000 0.814 277 A HN 0.398 nan 8.150 nan 0.000 0.444 278 F N -1.921 118.019 119.950 -0.017 0.000 2.682 278 F HA 0.241 4.768 4.527 -0.000 0.000 0.308 278 F C 0.773 176.567 175.800 -0.011 0.000 1.093 278 F CA 0.031 58.022 58.000 -0.015 0.000 1.244 278 F CB 0.148 39.140 39.000 -0.014 0.000 1.052 278 F HN 0.266 nan 8.300 nan 0.000 0.573 279 N N 1.496 120.259 118.700 0.104 0.000 2.714 279 N HA -0.178 4.562 4.740 -0.000 0.000 0.253 279 N C -0.952 174.606 175.510 0.080 0.000 1.024 279 N CA 0.834 53.924 53.050 0.067 0.000 0.726 279 N CB -1.070 37.441 38.487 0.039 0.000 0.908 279 N HN 0.231 nan 8.380 nan 0.000 0.542 280 V N -3.426 116.546 119.914 0.097 0.000 3.141 280 V HA 0.867 4.987 4.120 -0.000 0.000 0.312 280 V C 0.413 176.540 176.094 0.055 0.000 1.157 280 V CA -0.583 61.760 62.300 0.072 0.000 1.041 280 V CB 2.151 34.019 31.823 0.075 0.000 1.071 280 V HN 0.112 nan 8.190 nan 0.000 0.441 281 T N 2.936 117.512 114.554 0.036 0.000 2.779 281 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 281 T C -0.251 174.463 174.700 0.024 0.000 0.987 281 T CA -0.301 61.817 62.100 0.029 0.000 0.966 281 T CB 1.078 69.958 68.868 0.021 0.000 0.933 281 T HN 0.650 nan 8.240 nan 0.000 0.442 282 L N 3.306 124.546 121.223 0.027 0.000 2.410 282 L HA 0.320 4.660 4.340 -0.000 0.000 0.273 282 L C 0.721 177.600 176.870 0.015 0.000 1.144 282 L CA 0.046 54.899 54.840 0.022 0.000 0.863 282 L CB 0.349 42.425 42.059 0.028 0.000 1.140 282 L HN 0.647 nan 8.230 nan 0.000 0.463 283 E N 5.040 125.246 120.200 0.009 0.000 2.185 283 E HA 0.103 4.453 4.350 -0.000 0.000 0.261 283 E C -0.129 176.474 176.600 0.004 0.000 0.879 283 E CA -0.432 55.972 56.400 0.006 0.000 0.756 283 E CB 0.737 30.440 29.700 0.004 0.000 1.152 283 E HN 0.637 nan 8.360 nan 0.000 0.416 284 N N 5.075 123.777 118.700 0.005 0.000 2.725 284 N HA -0.258 4.482 4.740 -0.000 0.000 0.251 284 N C -0.594 174.919 175.510 0.005 0.000 1.031 284 N CA 0.658 53.710 53.050 0.003 0.000 0.720 284 N CB -0.644 37.843 38.487 0.000 0.000 0.930 284 N HN 0.813 nan 8.380 nan 0.000 0.543 285 N N -2.284 116.422 118.700 0.010 0.000 2.936 285 N HA -0.168 4.572 4.740 -0.000 0.000 0.236 285 N C -0.194 175.325 175.510 0.015 0.000 0.930 285 N CA 1.888 54.947 53.050 0.015 0.000 0.966 285 N CB -1.571 36.925 38.487 0.013 0.000 1.090 285 N HN 0.808 nan 8.380 nan 0.000 0.592 286 T N -2.727 111.831 114.554 0.007 0.000 2.924 286 T HA 0.896 5.245 4.350 -0.000 0.000 0.291 286 T C -0.502 174.194 174.700 -0.007 0.000 1.045 286 T CA -0.104 61.995 62.100 -0.001 0.000 1.015 286 T CB 3.135 71.999 68.868 -0.007 0.000 1.103 286 T HN 0.500 nan 8.240 nan 0.000 0.496 287 A N 1.540 124.346 122.820 -0.023 0.000 2.566 287 A HA 0.645 4.965 4.320 -0.000 0.000 0.297 287 A C -1.257 176.290 177.584 -0.063 0.000 1.059 287 A CA -0.878 51.141 52.037 -0.031 0.000 0.691 287 A CB 1.396 20.387 19.000 -0.017 0.000 1.282 287 A HN 1.053 nan 8.150 nan 0.000 0.401 288 L N 2.273 123.464 121.223 -0.053 0.000 2.360 288 L HA 0.495 4.835 4.340 -0.000 0.000 0.276 288 L C -0.676 176.136 176.870 -0.096 0.000 1.121 288 L CA 0.207 55.007 54.840 -0.067 0.000 0.845 288 L CB 0.240 42.274 42.059 -0.041 0.000 1.143 288 L HN 0.542 nan 8.230 nan 0.000 0.452 289 L N 6.519 127.652 121.223 -0.150 0.000 2.321 289 L HA 0.368 4.708 4.340 -0.000 0.000 0.272 289 L C 0.151 176.953 176.870 -0.113 0.000 1.050 289 L CA -0.592 54.124 54.840 -0.205 0.000 0.893 289 L CB 0.171 41.968 42.059 -0.438 0.000 1.272 289 L HN 0.582 nan 8.230 nan 0.000 0.435 290 K N 2.033 122.400 120.400 -0.054 0.000 2.416 290 K HA 0.238 4.557 4.320 -0.000 0.000 0.283 290 K C 1.177 177.770 176.600 -0.013 0.000 1.037 290 K CA 0.659 56.930 56.287 -0.026 0.000 0.995 290 K CB 0.802 33.298 32.500 -0.008 0.000 0.938 290 K HN 0.811 nan 8.250 nan 0.000 0.475 291 G N 1.458 110.250 108.800 -0.014 0.000 2.234 291 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 291 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 291 G C 0.185 175.084 174.900 -0.001 0.000 0.987 291 G CA 0.034 45.134 45.100 -0.001 0.000 0.625 291 G HN 0.446 nan 8.290 nan 0.000 0.532 292 V N 2.024 121.925 119.914 -0.022 0.000 2.405 292 V HA 0.428 4.548 4.120 -0.000 0.000 0.264 292 V C 1.487 177.560 176.094 -0.036 0.000 1.048 292 V CA 0.509 62.796 62.300 -0.022 0.000 0.966 292 V CB 1.222 32.988 31.823 -0.096 0.000 1.015 292 V HN 1.013 nan 8.190 nan 0.000 0.477 293 V N 1.658 121.566 119.914 -0.010 0.000 3.480 293 V HA 0.364 4.484 4.120 -0.000 0.000 0.263 293 V C 0.731 176.823 176.094 -0.002 0.000 1.442 293 V CA 0.424 62.716 62.300 -0.013 0.000 1.053 293 V CB 0.822 32.640 31.823 -0.008 0.000 0.846 293 V HN 0.631 nan 8.190 nan 0.000 0.440 294 S N 0.878 116.584 115.700 0.010 0.000 2.429 294 S HA 0.484 4.954 4.470 -0.000 0.000 0.302 294 S C 0.827 175.430 174.600 0.004 0.000 1.115 294 S CA -0.319 57.887 58.200 0.010 0.000 1.095 294 S CB 1.594 64.804 63.200 0.016 0.000 0.987 294 S HN 0.501 nan 8.310 nan 0.000 0.474 295 R N 4.165 124.660 120.500 -0.008 0.000 2.062 295 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 295 R C 2.226 178.485 176.300 -0.068 0.000 1.136 295 R CA 2.035 58.117 56.100 -0.030 0.000 0.948 295 R CB -0.283 30.008 30.300 -0.015 0.000 0.845 295 R HN 0.822 nan 8.270 nan 0.000 0.430 296 K N 0.123 120.487 120.400 -0.059 0.000 2.147 296 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 296 K C 1.912 178.472 176.600 -0.067 0.000 1.049 296 K CA 1.835 58.076 56.287 -0.078 0.000 0.936 296 K CB -0.046 32.399 32.500 -0.092 0.000 0.722 296 K HN 0.132 nan 8.250 nan 0.000 0.446 297 K N 0.112 120.490 120.400 -0.038 0.000 2.329 297 K HA 0.062 4.382 4.320 -0.000 0.000 0.198 297 K C 1.632 178.225 176.600 -0.012 0.000 1.085 297 K CA 0.191 56.465 56.287 -0.022 0.000 0.961 297 K CB 0.560 33.060 32.500 -0.001 0.000 0.971 297 K HN 0.148 nan 8.250 nan 0.000 0.502 298 Q N -0.281 119.527 119.800 0.014 0.000 2.246 298 Q HA 0.127 4.467 4.340 -0.000 0.000 0.222 298 Q C 1.127 177.204 176.000 0.128 0.000 0.851 298 Q CA -0.083 55.760 55.803 0.066 0.000 0.945 298 Q CB 1.590 30.386 28.738 0.096 0.000 1.122 298 Q HN 0.064 nan 8.270 nan 0.000 0.508 299 V N -1.264 118.688 119.914 0.064 0.000 2.939 299 V HA -0.044 4.076 4.120 -0.000 0.000 0.228 299 V C 1.900 177.938 176.094 -0.093 0.000 1.162 299 V CA 0.398 62.759 62.300 0.101 0.000 1.222 299 V CB -0.228 31.654 31.823 0.099 0.000 1.053 299 V HN -0.006 nan 8.190 nan 0.000 0.504 300 V N 1.444 121.237 119.914 -0.201 0.000 2.278 300 V HA -0.195 3.925 4.120 -0.000 0.000 0.251 300 V C -0.064 175.900 176.094 -0.216 0.000 1.062 300 V CA 3.032 65.141 62.300 -0.318 0.000 1.038 300 V CB -1.894 29.634 31.823 -0.491 0.000 0.646 300 V HN 0.485 nan 8.190 nan 0.000 0.447 301 P HA -0.105 nan 4.420 nan 0.000 0.215 301 P C 1.948 179.156 177.300 -0.153 0.000 1.157 301 P CA 2.027 65.048 63.100 -0.132 0.000 0.863 301 P CB -0.286 31.357 31.700 -0.096 0.000 0.787 302 V N -2.712 117.084 119.914 -0.197 0.000 2.427 302 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 302 V C 2.226 178.146 176.094 -0.290 0.000 1.051 302 V CA 1.410 63.549 62.300 -0.268 0.000 1.048 302 V CB -1.866 29.717 31.823 -0.401 0.000 0.666 302 V HN -0.055 nan 8.190 nan 0.000 0.456 303 L N 1.212 122.263 121.223 -0.286 0.000 2.046 303 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 303 L C 2.605 179.390 176.870 -0.143 0.000 1.077 303 L CA 2.649 57.364 54.840 -0.208 0.000 0.747 303 L CB -1.239 40.731 42.059 -0.148 0.000 0.896 303 L HN 0.419 nan 8.230 nan 0.000 0.432 304 T N -0.529 113.941 114.554 -0.139 0.000 2.684 304 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 304 T C 1.505 176.155 174.700 -0.084 0.000 1.036 304 T CA 1.657 63.698 62.100 -0.099 0.000 1.148 304 T CB -0.326 68.486 68.868 -0.094 0.000 0.863 304 T HN 0.366 nan 8.240 nan 0.000 0.436 305 D N 1.161 121.502 120.400 -0.098 0.000 2.104 305 D HA -0.052 4.588 4.640 -0.000 0.000 0.194 305 D C 2.383 178.636 176.300 -0.079 0.000 0.994 305 D CA 1.396 55.345 54.000 -0.084 0.000 0.830 305 D CB -0.559 40.182 40.800 -0.097 0.000 0.959 305 D HN 0.403 nan 8.370 nan 0.000 0.452 306 A N 0.570 123.329 122.820 -0.101 0.000 1.933 306 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 306 A C 2.242 179.793 177.584 -0.056 0.000 1.175 306 A CA 1.355 53.340 52.037 -0.086 0.000 0.628 306 A CB -0.444 18.487 19.000 -0.114 0.000 0.814 306 A HN 0.174 nan 8.150 nan 0.000 0.444 307 M N -0.625 118.943 119.600 -0.053 0.000 2.388 307 M HA 0.098 4.578 4.480 -0.000 0.000 0.265 307 M C 1.205 177.491 176.300 -0.023 0.000 1.088 307 M CA 0.521 55.802 55.300 -0.031 0.000 1.134 307 M CB -0.497 32.087 32.600 -0.027 0.000 1.384 307 M HN 0.412 nan 8.290 nan 0.000 0.447 308 A N 1.595 124.398 122.820 -0.029 0.000 2.371 308 A HA 0.569 4.889 4.320 -0.000 0.000 0.257 308 A C 0.242 177.815 177.584 -0.019 0.000 1.089 308 A CA 0.578 52.602 52.037 -0.022 0.000 0.794 308 A CB 0.213 19.199 19.000 -0.025 0.000 1.029 308 A HN 0.475 nan 8.150 nan 0.000 0.488 309 E N 0.000 120.192 120.200 -0.014 0.000 2.725 309 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 309 E CA 0.000 nan 56.400 nan 0.000 0.976 309 E CB 0.000 nan 29.700 nan 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440