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 1wpm_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKILIFGHQN PDTDTICSAI AYADLKNKLG FNAEPVRLGQ VNGETQYALD DATA SEQUENCE YFKQESPRLV ETAANEVNGV ILVDHNERQQ SIKDIEEVQV LEVIDHHRIA 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 VLTDAMA 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 0.000 176.622 176.600 0.037 0.000 1.382 2 E CA 0.000 56.424 56.400 0.040 0.000 0.976 2 E CB 0.000 29.723 29.700 0.038 0.000 0.812 3 K N 2.800 123.217 120.400 0.028 0.000 2.249 3 K HA 0.450 4.770 4.320 -0.000 0.000 0.280 3 K C -0.094 176.520 176.600 0.023 0.000 1.033 3 K CA -0.362 55.941 56.287 0.026 0.000 0.946 3 K CB 0.832 33.348 32.500 0.025 0.000 1.005 3 K HN 0.356 nan 8.250 nan 0.000 0.469 4 I N 1.853 122.431 120.570 0.014 0.000 2.785 4 I HA 0.476 4.646 4.170 -0.000 0.000 0.302 4 I C -1.220 174.915 176.117 0.031 0.000 1.069 4 I CA -1.279 60.028 61.300 0.011 0.000 1.045 4 I CB 1.638 39.617 38.000 -0.035 0.000 1.236 4 I HN 0.440 nan 8.210 nan 0.000 0.429 5 L N 4.673 125.943 121.223 0.078 0.000 2.334 5 L HA 0.602 4.942 4.340 -0.000 0.000 0.275 5 L C -0.537 176.389 176.870 0.093 0.000 1.036 5 L CA -0.802 54.125 54.840 0.145 0.000 0.807 5 L CB 2.047 44.274 42.059 0.279 0.000 1.231 5 L HN 0.514 nan 8.230 nan 0.000 0.438 6 I N 2.799 123.432 120.570 0.104 0.000 2.447 6 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 6 I C -1.035 175.150 176.117 0.114 0.000 1.023 6 I CA -0.421 60.865 61.300 -0.024 0.000 1.083 6 I CB 1.501 39.489 38.000 -0.020 0.000 1.245 6 I HN 0.429 nan 8.210 nan 0.000 0.434 7 F N 3.114 123.115 119.950 0.085 0.000 2.645 7 F HA 0.890 5.417 4.527 -0.000 0.000 0.310 7 F C 0.293 176.164 175.800 0.119 0.000 1.102 7 F CA -0.884 57.160 58.000 0.073 0.000 0.952 7 F CB 0.719 39.748 39.000 0.049 0.000 1.326 7 F HN 0.401 nan 8.300 nan 0.000 0.456 8 G N -0.483 108.449 108.800 0.220 0.000 2.531 8 G HA2 0.471 4.431 3.960 -0.000 0.000 0.253 8 G HA3 0.471 4.431 3.960 -0.000 0.000 0.253 8 G C -0.993 173.779 174.900 -0.212 0.000 1.439 8 G CA -0.437 44.687 45.100 0.039 0.000 1.056 8 G HN 1.008 nan 8.290 nan 0.000 0.555 9 H N -1.336 117.529 119.070 -0.342 0.000 2.505 9 H HA 0.502 5.058 4.556 -0.000 0.000 0.358 9 H C 0.285 175.473 175.328 -0.234 0.000 1.304 9 H CA -0.842 54.860 56.048 -0.576 0.000 1.393 9 H CB 0.164 29.637 29.762 -0.483 0.000 1.591 9 H HN 0.333 nan 8.280 nan 0.000 0.595 10 Q N 0.614 120.413 119.800 -0.002 0.000 2.479 10 Q HA -0.009 4.331 4.340 -0.000 0.000 0.267 10 Q C -0.141 175.931 176.000 0.120 0.000 1.071 10 Q CA 0.016 55.830 55.803 0.018 0.000 0.935 10 Q CB 0.147 28.869 28.738 -0.027 0.000 1.295 10 Q HN 0.701 nan 8.270 nan 0.000 0.476 11 N N 0.063 118.802 118.700 0.065 0.000 2.614 11 N HA -0.123 4.617 4.740 -0.000 0.000 0.276 11 N C -2.599 173.001 175.510 0.150 0.000 1.119 11 N CA 0.274 53.374 53.050 0.083 0.000 0.742 11 N CB -1.200 37.320 38.487 0.055 0.000 0.900 11 N HN 0.344 nan 8.380 nan 0.000 0.549 12 P HA 0.079 nan 4.420 nan 0.000 0.265 12 P C 0.319 177.655 177.300 0.061 0.000 1.193 12 P CA 0.543 63.642 63.100 -0.002 0.000 0.765 12 P CB 0.697 32.385 31.700 -0.020 0.000 0.823 13 D N 0.726 121.165 120.400 0.066 0.000 2.650 13 D HA 0.276 4.916 4.640 -0.000 0.000 0.255 13 D C 1.111 177.449 176.300 0.065 0.000 1.135 13 D CA -0.506 53.555 54.000 0.102 0.000 1.099 13 D CB 0.771 41.676 40.800 0.175 0.000 1.273 13 D HN 0.075 nan 8.370 nan 0.000 0.628 14 T N -0.513 114.089 114.554 0.081 0.000 2.777 14 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 14 T C 1.056 175.800 174.700 0.072 0.000 1.040 14 T CA 1.433 63.579 62.100 0.077 0.000 1.141 14 T CB -0.288 68.627 68.868 0.078 0.000 0.868 14 T HN 0.418 nan 8.240 nan 0.000 0.444 15 D N 0.698 121.150 120.400 0.086 0.000 2.104 15 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 15 D C 2.269 178.610 176.300 0.068 0.000 0.994 15 D CA 1.255 55.309 54.000 0.090 0.000 0.830 15 D CB -0.406 40.484 40.800 0.150 0.000 0.959 15 D HN 0.198 nan 8.370 nan 0.000 0.452 16 T N -0.037 114.524 114.554 0.012 0.000 2.788 16 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 16 T C 1.775 176.458 174.700 -0.029 0.000 1.044 16 T CA 0.639 62.679 62.100 -0.101 0.000 1.139 16 T CB -0.008 68.570 68.868 -0.483 0.000 0.867 16 T HN 0.133 nan 8.240 nan 0.000 0.454 17 I N 0.435 121.006 120.570 0.002 0.000 2.235 17 I HA -0.059 4.111 4.170 -0.000 0.000 0.241 17 I C 2.695 178.849 176.117 0.062 0.000 1.085 17 I CA 0.859 62.181 61.300 0.037 0.000 1.378 17 I CB -1.361 36.667 38.000 0.048 0.000 1.076 17 I HN 0.323 nan 8.210 nan 0.000 0.415 18 C N 0.586 119.926 119.300 0.066 0.000 2.440 18 C HA -0.083 4.377 4.460 -0.000 0.000 0.278 18 C C 3.116 178.151 174.990 0.076 0.000 1.295 18 C CA 0.984 60.045 59.018 0.071 0.000 1.738 18 C CB -0.894 26.885 27.740 0.065 0.000 1.987 18 C HN 0.491 nan 8.230 nan 0.000 0.492 19 S N 0.903 116.649 115.700 0.075 0.000 2.436 19 S HA 0.024 4.494 4.470 -0.000 0.000 0.228 19 S C 2.147 176.820 174.600 0.121 0.000 1.014 19 S CA 0.961 59.215 58.200 0.088 0.000 0.950 19 S CB -0.337 62.902 63.200 0.065 0.000 0.784 19 S HN 0.692 nan 8.310 nan 0.000 0.504 20 A N 1.744 124.628 122.820 0.106 0.000 1.902 20 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 20 A C 2.025 179.680 177.584 0.119 0.000 1.181 20 A CA 1.172 53.280 52.037 0.119 0.000 0.623 20 A CB -0.654 18.413 19.000 0.112 0.000 0.818 20 A HN 0.476 nan 8.150 nan 0.000 0.443 21 I N -0.455 120.179 120.570 0.106 0.000 2.202 21 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 21 I C 2.987 179.180 176.117 0.128 0.000 1.091 21 I CA 1.006 62.367 61.300 0.100 0.000 1.368 21 I CB -0.343 37.710 38.000 0.087 0.000 1.058 21 I HN 0.345 nan 8.210 nan 0.000 0.410 22 A N 0.087 123.000 122.820 0.154 0.000 1.902 22 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 22 A C 2.337 180.092 177.584 0.285 0.000 1.181 22 A CA 1.612 53.789 52.037 0.234 0.000 0.623 22 A CB -0.973 18.162 19.000 0.226 0.000 0.818 22 A HN 0.476 nan 8.150 nan 0.000 0.443 23 Y N 0.508 120.839 120.300 0.052 0.000 2.242 23 Y HA 0.012 4.562 4.550 -0.000 0.000 0.291 23 Y C 2.744 178.622 175.900 -0.036 0.000 1.137 23 Y CA 0.508 58.590 58.100 -0.030 0.000 1.181 23 Y CB -0.929 37.505 38.460 -0.043 0.000 0.989 23 Y HN 0.323 nan 8.280 nan 0.000 0.527 24 A N -0.047 122.789 122.820 0.026 0.000 1.908 24 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 24 A C 2.056 179.631 177.584 -0.016 0.000 1.181 24 A CA 2.113 54.118 52.037 -0.053 0.000 0.627 24 A CB -1.137 17.866 19.000 0.004 0.000 0.818 24 A HN 0.532 nan 8.150 nan 0.000 0.445 25 D N -0.621 119.817 120.400 0.063 0.000 2.092 25 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 25 D C 1.783 178.117 176.300 0.056 0.000 0.994 25 D CA 1.601 55.658 54.000 0.095 0.000 0.828 25 D CB -0.252 40.658 40.800 0.184 0.000 0.963 25 D HN 0.235 nan 8.370 nan 0.000 0.450 26 L N 0.751 121.968 121.223 -0.011 0.000 2.013 26 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 26 L C 1.993 178.796 176.870 -0.111 0.000 1.073 26 L CA 1.884 56.600 54.840 -0.206 0.000 0.753 26 L CB -0.589 41.172 42.059 -0.497 0.000 0.890 26 L HN -0.017 nan 8.230 nan 0.000 0.432 27 K N -0.376 119.927 120.400 -0.161 0.000 2.057 27 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 27 K C 1.925 178.559 176.600 0.057 0.000 1.049 27 K CA 1.397 57.626 56.287 -0.097 0.000 0.931 27 K CB -0.535 31.801 32.500 -0.274 0.000 0.714 27 K HN 0.461 nan 8.250 nan 0.000 0.440 28 N N 1.217 119.921 118.700 0.007 0.000 2.142 28 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 28 N C 1.537 177.050 175.510 0.004 0.000 1.023 28 N CA 0.899 53.959 53.050 0.016 0.000 0.852 28 N CB -0.109 38.385 38.487 0.012 0.000 0.998 28 N HN 0.113 nan 8.380 nan 0.000 0.424 29 K N 0.536 120.946 120.400 0.017 0.000 2.281 29 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 29 K C 0.988 177.584 176.600 -0.006 0.000 1.046 29 K CA 0.486 56.783 56.287 0.017 0.000 0.938 29 K CB -0.131 32.401 32.500 0.054 0.000 0.737 29 K HN 0.135 nan 8.250 nan 0.000 0.458 30 L N 0.100 121.326 121.223 0.006 0.000 2.629 30 L HA 0.147 4.487 4.340 -0.000 0.000 0.230 30 L C 1.001 177.722 176.870 -0.249 0.000 1.151 30 L CA 0.677 55.508 54.840 -0.015 0.000 0.924 30 L CB -0.741 41.419 42.059 0.169 0.000 1.137 30 L HN 0.419 nan 8.230 nan 0.000 0.457 31 G N -1.199 107.467 108.800 -0.223 0.000 2.147 31 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 31 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 31 G C 0.299 174.897 174.900 -0.503 0.000 1.005 31 G CA 0.211 45.105 45.100 -0.344 0.000 0.713 31 G HN 0.271 nan 8.290 nan 0.000 0.515 32 F N -0.347 119.561 119.950 -0.069 0.000 2.452 32 F HA 0.541 5.068 4.527 -0.000 0.000 0.353 32 F C 0.961 176.720 175.800 -0.068 0.000 1.089 32 F CA -0.839 57.115 58.000 -0.076 0.000 1.080 32 F CB 0.962 39.898 39.000 -0.107 0.000 1.399 32 F HN 0.012 nan 8.300 nan 0.000 0.492 33 N N 0.416 119.207 118.700 0.151 0.000 2.626 33 N HA 0.614 5.354 4.740 -0.000 0.000 0.249 33 N C -1.856 173.672 175.510 0.030 0.000 1.021 33 N CA -0.099 52.986 53.050 0.059 0.000 0.886 33 N CB 0.680 39.194 38.487 0.044 0.000 1.149 33 N HN 0.672 nan 8.380 nan 0.000 0.517 34 A N 2.682 125.508 122.820 0.009 0.000 2.414 34 A HA 0.486 4.806 4.320 -0.000 0.000 0.306 34 A C -1.057 176.528 177.584 0.002 0.000 1.054 34 A CA -0.657 51.370 52.037 -0.017 0.000 0.724 34 A CB 1.784 20.736 19.000 -0.081 0.000 1.267 34 A HN 0.694 nan 8.150 nan 0.000 0.418 35 E N 2.624 122.834 120.200 0.017 0.000 2.256 35 E HA 0.553 4.903 4.350 -0.000 0.000 0.268 35 E C -2.859 173.776 176.600 0.057 0.000 0.877 35 E CA -2.268 54.153 56.400 0.036 0.000 0.757 35 E CB 2.565 32.291 29.700 0.042 0.000 1.183 35 E HN 0.418 nan 8.360 nan 0.000 0.418 36 P HA 0.084 nan 4.420 nan 0.000 0.280 36 P C -0.524 176.837 177.300 0.101 0.000 1.244 36 P CA -0.235 62.918 63.100 0.088 0.000 0.784 36 P CB 1.110 32.858 31.700 0.079 0.000 0.913 37 V N 1.330 121.332 119.914 0.146 0.000 3.155 37 V HA 0.829 4.949 4.120 -0.000 0.000 0.313 37 V C -0.214 175.944 176.094 0.106 0.000 1.162 37 V CA -1.263 61.101 62.300 0.108 0.000 1.048 37 V CB 2.140 34.011 31.823 0.080 0.000 1.092 37 V HN 0.684 nan 8.190 nan 0.000 0.447 38 R N 0.603 121.123 120.500 0.034 0.000 2.888 38 R HA 0.744 5.084 4.340 -0.000 0.000 0.266 38 R C -0.700 175.566 176.300 -0.057 0.000 1.020 38 R CA -0.938 55.167 56.100 0.008 0.000 0.963 38 R CB 2.095 32.400 30.300 0.010 0.000 1.197 38 R HN 0.634 nan 8.270 nan 0.000 0.481 39 L N -0.180 121.002 121.223 -0.067 0.000 2.766 39 L HA 0.429 4.769 4.340 -0.000 0.000 0.242 39 L C 0.558 177.393 176.870 -0.058 0.000 1.136 39 L CA 0.305 55.083 54.840 -0.103 0.000 0.933 39 L CB 1.048 43.031 42.059 -0.127 0.000 1.241 39 L HN 0.999 nan 8.230 nan 0.000 0.522 40 G N -0.787 107.995 108.800 -0.031 0.000 2.570 40 G HA2 0.168 4.128 3.960 -0.000 0.000 0.310 40 G HA3 0.168 4.128 3.960 -0.000 0.000 0.310 40 G C -1.785 173.116 174.900 0.001 0.000 1.266 40 G CA -0.444 44.648 45.100 -0.012 0.000 0.825 40 G HN -0.114 nan 8.290 nan 0.000 0.483 41 Q N -0.049 119.757 119.800 0.011 0.000 2.352 41 Q HA 0.433 4.773 4.340 -0.000 0.000 0.260 41 Q C 0.282 176.297 176.000 0.026 0.000 0.976 41 Q CA -0.486 55.327 55.803 0.018 0.000 0.881 41 Q CB 1.386 30.136 28.738 0.020 0.000 1.235 41 Q HN 0.915 nan 8.270 nan 0.000 0.419 42 V N 3.118 123.051 119.914 0.031 0.000 2.546 42 V HA 0.305 4.425 4.120 -0.000 0.000 0.284 42 V C -0.346 175.776 176.094 0.046 0.000 1.050 42 V CA -0.540 61.785 62.300 0.041 0.000 0.981 42 V CB 0.933 32.785 31.823 0.048 0.000 0.990 42 V HN 1.001 nan 8.190 nan 0.000 0.474 43 N N 4.610 123.341 118.700 0.052 0.000 2.366 43 N HA 0.464 5.204 4.740 -0.000 0.000 0.277 43 N C 1.144 176.690 175.510 0.060 0.000 1.275 43 N CA 0.095 53.176 53.050 0.051 0.000 0.964 43 N CB 0.389 38.906 38.487 0.050 0.000 1.167 43 N HN 0.665 nan 8.380 nan 0.000 0.568 44 G N -1.239 107.594 108.800 0.054 0.000 2.408 44 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 44 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 44 G C 1.135 176.088 174.900 0.088 0.000 1.150 44 G CA 0.456 45.596 45.100 0.067 0.000 0.776 44 G HN 0.765 nan 8.290 nan 0.000 0.542 45 E N -0.015 120.220 120.200 0.058 0.000 2.051 45 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 45 E C 2.552 179.223 176.600 0.118 0.000 0.991 45 E CA 1.525 57.956 56.400 0.051 0.000 0.799 45 E CB -0.077 29.630 29.700 0.012 0.000 0.748 45 E HN 0.360 nan 8.360 nan 0.000 0.449 46 T N 0.651 115.269 114.554 0.107 0.000 2.708 46 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 46 T C 1.790 176.581 174.700 0.152 0.000 1.037 46 T CA 1.431 63.607 62.100 0.127 0.000 1.146 46 T CB -0.307 68.618 68.868 0.094 0.000 0.865 46 T HN 0.115 nan 8.240 nan 0.000 0.435 47 Q N 0.255 120.133 119.800 0.130 0.000 2.096 47 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 47 Q C 1.858 177.952 176.000 0.156 0.000 0.993 47 Q CA 1.788 57.664 55.803 0.123 0.000 0.862 47 Q CB -0.760 28.035 28.738 0.095 0.000 0.915 47 Q HN 0.706 nan 8.270 nan 0.000 0.416 48 Y N -0.181 120.167 120.300 0.079 0.000 2.081 48 Y HA -0.321 4.229 4.550 -0.000 0.000 0.280 48 Y C 2.058 178.074 175.900 0.192 0.000 1.163 48 Y CA 2.291 60.453 58.100 0.102 0.000 1.135 48 Y CB -0.740 37.744 38.460 0.040 0.000 0.970 48 Y HN 0.212 nan 8.280 nan 0.000 0.498 49 A N 0.303 123.378 122.820 0.424 0.000 1.873 49 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 49 A C 2.308 180.117 177.584 0.375 0.000 1.193 49 A CA 2.114 54.442 52.037 0.485 0.000 0.629 49 A CB -1.309 17.937 19.000 0.410 0.000 0.826 49 A HN 0.575 nan 8.150 nan 0.000 0.447 50 L N -0.620 120.748 121.223 0.241 0.000 2.079 50 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 50 L C 2.095 179.033 176.870 0.115 0.000 1.081 50 L CA 1.473 56.419 54.840 0.176 0.000 0.752 50 L CB -0.692 41.440 42.059 0.122 0.000 0.896 50 L HN 0.369 nan 8.230 nan 0.000 0.433 51 D N -0.918 119.513 120.400 0.052 0.000 2.103 51 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 51 D C 1.957 178.193 176.300 -0.106 0.000 0.978 51 D CA 1.170 55.143 54.000 -0.044 0.000 0.829 51 D CB -0.279 40.457 40.800 -0.105 0.000 0.981 51 D HN 0.226 nan 8.370 nan 0.000 0.464 52 Y N -0.024 120.099 120.300 -0.295 0.000 2.207 52 Y HA -0.189 4.361 4.550 -0.000 0.000 0.287 52 Y C 1.379 176.899 175.900 -0.632 0.000 1.156 52 Y CA 1.427 59.219 58.100 -0.513 0.000 1.182 52 Y CB -0.191 37.917 38.460 -0.587 0.000 0.979 52 Y HN -0.109 nan 8.280 nan 0.000 0.521 53 F N 0.014 120.056 119.950 0.153 0.000 2.647 53 F HA 0.238 4.765 4.527 0.000 0.000 0.300 53 F C 0.532 176.348 175.800 0.026 0.000 1.106 53 F CA -0.284 57.765 58.000 0.082 0.000 1.313 53 F CB -0.026 39.020 39.000 0.076 0.000 1.007 53 F HN -0.242 nan 8.300 nan 0.000 0.536 54 K N 0.461 120.905 120.400 0.073 0.000 3.117 54 K HA -0.185 4.134 4.320 -0.000 0.000 0.269 54 K C -0.553 176.085 176.600 0.063 0.000 1.098 54 K CA 0.207 56.513 56.287 0.031 0.000 0.785 54 K CB -1.347 31.154 32.500 0.002 0.000 1.242 54 K HN 0.269 nan 8.250 nan 0.000 0.491 55 Q N 1.207 121.062 119.800 0.092 0.000 2.274 55 Q HA 0.205 4.545 4.340 -0.000 0.000 0.260 55 Q C 0.328 176.368 176.000 0.066 0.000 0.974 55 Q CA -0.369 55.485 55.803 0.086 0.000 0.876 55 Q CB 1.606 30.413 28.738 0.113 0.000 1.297 55 Q HN 0.362 nan 8.270 nan 0.000 0.446 56 E N 0.066 120.298 120.200 0.053 0.000 2.318 56 E HA 0.400 4.750 4.350 -0.000 0.000 0.265 56 E C -0.610 176.021 176.600 0.052 0.000 1.069 56 E CA -0.605 55.822 56.400 0.045 0.000 0.893 56 E CB 0.751 30.471 29.700 0.034 0.000 1.076 56 E HN 0.219 nan 8.360 nan 0.000 0.414 57 S N 2.619 118.347 115.700 0.047 0.000 2.552 57 S HA 0.084 4.554 4.470 -0.000 0.000 0.289 57 S C -2.015 172.610 174.600 0.042 0.000 1.304 57 S CA -0.795 57.432 58.200 0.046 0.000 1.063 57 S CB -0.012 63.210 63.200 0.038 0.000 0.848 57 S HN 0.427 nan 8.310 nan 0.000 0.499 58 P HA 0.140 nan 4.420 nan 0.000 0.270 58 P C -0.100 177.220 177.300 0.033 0.000 1.223 58 P CA -0.467 62.660 63.100 0.045 0.000 0.785 58 P CB 0.457 32.191 31.700 0.056 0.000 0.923 59 R N 1.652 122.170 120.500 0.029 0.000 2.570 59 R HA 0.138 4.478 4.340 -0.000 0.000 0.277 59 R C -0.384 175.920 176.300 0.006 0.000 1.039 59 R CA -0.382 55.728 56.100 0.017 0.000 1.065 59 R CB -0.195 30.115 30.300 0.017 0.000 0.964 59 R HN 0.347 nan 8.270 nan 0.000 0.428 60 L N 6.588 127.808 121.223 -0.004 0.000 2.281 60 L HA 0.291 4.631 4.340 -0.000 0.000 0.285 60 L C -0.769 176.080 176.870 -0.035 0.000 1.074 60 L CA -0.168 54.660 54.840 -0.021 0.000 0.817 60 L CB 1.306 43.356 42.059 -0.016 0.000 1.168 60 L HN 0.472 nan 8.230 nan 0.000 0.434 61 V N 1.735 121.609 119.914 -0.067 0.000 3.019 61 V HA 0.639 4.759 4.120 -0.000 0.000 0.317 61 V C 0.294 176.323 176.094 -0.107 0.000 1.094 61 V CA -0.458 61.792 62.300 -0.084 0.000 1.000 61 V CB 1.714 33.471 31.823 -0.111 0.000 1.060 61 V HN 0.855 nan 8.190 nan 0.000 0.443 62 E N 0.411 120.557 120.200 -0.090 0.000 2.364 62 E HA 0.207 4.557 4.350 -0.000 0.000 0.203 62 E C 0.475 177.016 176.600 -0.098 0.000 0.888 62 E CA 0.870 57.218 56.400 -0.086 0.000 0.989 62 E CB 1.050 30.719 29.700 -0.052 0.000 0.985 62 E HN 1.015 nan 8.360 nan 0.000 0.499 63 T N -3.389 111.113 114.554 -0.088 0.000 2.804 63 T HA 0.737 5.087 4.350 -0.000 0.000 0.290 63 T C 0.334 174.992 174.700 -0.070 0.000 1.099 63 T CA -0.363 61.694 62.100 -0.072 0.000 1.011 63 T CB 1.828 70.677 68.868 -0.032 0.000 1.291 63 T HN -0.091 nan 8.240 nan 0.000 0.523 64 A N -0.681 122.124 122.820 -0.025 0.000 2.150 64 A HA 0.751 5.071 4.320 -0.000 0.000 0.191 64 A C 2.039 179.646 177.584 0.038 0.000 1.591 64 A CA 0.729 52.776 52.037 0.016 0.000 1.142 64 A CB -0.729 18.318 19.000 0.079 0.000 1.326 64 A HN 1.208 nan 8.150 nan 0.000 0.470 65 A N 1.851 124.691 122.820 0.033 0.000 2.121 65 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 65 A C 1.682 179.280 177.584 0.024 0.000 1.154 65 A CA 1.608 53.665 52.037 0.034 0.000 0.679 65 A CB -0.683 18.335 19.000 0.030 0.000 0.795 65 A HN 0.705 nan 8.150 nan 0.000 0.458 66 N N -0.080 118.630 118.700 0.016 0.000 2.409 66 N HA -0.109 4.631 4.740 -0.000 0.000 0.179 66 N C 1.136 176.655 175.510 0.015 0.000 1.032 66 N CA 1.285 54.342 53.050 0.012 0.000 0.898 66 N CB -0.271 38.219 38.487 0.005 0.000 0.971 66 N HN 0.693 nan 8.380 nan 0.000 0.441 67 E N 0.431 120.643 120.200 0.020 0.000 2.132 67 E HA 0.086 4.436 4.350 -0.000 0.000 0.193 67 E C 0.725 177.343 176.600 0.030 0.000 0.951 67 E CA 0.406 56.820 56.400 0.024 0.000 0.843 67 E CB 0.610 30.325 29.700 0.025 0.000 0.807 67 E HN 0.264 nan 8.360 nan 0.000 0.467 68 V N -1.252 118.686 119.914 0.041 0.000 3.158 68 V HA 0.404 4.524 4.120 -0.000 0.000 0.311 68 V C 0.002 176.123 176.094 0.044 0.000 1.181 68 V CA -0.975 61.351 62.300 0.044 0.000 1.054 68 V CB 1.935 33.792 31.823 0.057 0.000 1.085 68 V HN -0.073 nan 8.190 nan 0.000 0.446 69 N N 0.627 119.351 118.700 0.039 0.000 2.388 69 N HA 0.274 5.014 4.740 -0.000 0.000 0.176 69 N C 0.516 176.051 175.510 0.042 0.000 1.062 69 N CA 1.143 54.215 53.050 0.036 0.000 0.895 69 N CB 1.022 39.525 38.487 0.026 0.000 1.018 69 N HN 1.036 nan 8.380 nan 0.000 0.456 70 G N 0.640 109.465 108.800 0.041 0.000 2.591 70 G HA2 0.560 4.520 3.960 -0.000 0.000 0.306 70 G HA3 0.560 4.520 3.960 -0.000 0.000 0.306 70 G C -0.631 174.292 174.900 0.038 0.000 1.334 70 G CA -0.408 44.712 45.100 0.032 0.000 0.981 70 G HN -0.020 nan 8.290 nan 0.000 0.491 71 V N -0.478 119.455 119.914 0.031 0.000 3.141 71 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 71 V C -0.637 175.397 176.094 -0.100 0.000 1.157 71 V CA -1.363 60.933 62.300 -0.007 0.000 1.041 71 V CB 1.983 33.843 31.823 0.061 0.000 1.071 71 V HN 0.664 nan 8.190 nan 0.000 0.441 72 I N 2.091 122.538 120.570 -0.205 0.000 2.466 72 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 72 I C -0.754 175.153 176.117 -0.350 0.000 1.026 72 I CA -0.582 60.604 61.300 -0.189 0.000 1.078 72 I CB 1.969 39.905 38.000 -0.107 0.000 1.249 72 I HN 0.497 nan 8.210 nan 0.000 0.429 73 L N 6.775 127.804 121.223 -0.323 0.000 2.312 73 L HA 0.618 4.958 4.340 -0.000 0.000 0.281 73 L C -0.173 176.563 176.870 -0.223 0.000 1.070 73 L CA -0.922 53.682 54.840 -0.392 0.000 0.805 73 L CB 1.424 43.147 42.059 -0.559 0.000 1.174 73 L HN 0.361 nan 8.230 nan 0.000 0.434 74 V N -1.734 118.140 119.914 -0.067 0.000 2.864 74 V HA 0.538 4.658 4.120 -0.000 0.000 0.314 74 V C 0.075 176.270 176.094 0.168 0.000 1.073 74 V CA -0.565 61.747 62.300 0.019 0.000 0.956 74 V CB 1.600 33.459 31.823 0.061 0.000 1.023 74 V HN 0.869 nan 8.190 nan 0.000 0.435 75 D N 0.858 121.369 120.400 0.185 0.000 3.077 75 D HA -0.196 4.444 4.640 -0.000 0.000 0.217 75 D C 0.004 176.537 176.300 0.389 0.000 1.162 75 D CA 2.181 56.387 54.000 0.344 0.000 0.943 75 D CB -1.213 39.777 40.800 0.318 0.000 1.122 75 D HN 1.554 nan 8.370 nan 0.000 0.413 76 H N -2.733 116.367 119.070 0.050 0.000 2.950 76 H HA 0.427 4.983 4.556 -0.000 0.000 0.307 76 H C 0.279 175.544 175.328 -0.105 0.000 1.403 76 H CA -0.082 55.946 56.048 -0.034 0.000 1.145 76 H CB 0.054 29.827 29.762 0.018 0.000 1.844 76 H HN 0.081 nan 8.280 nan 0.000 0.515 77 N N -0.745 117.806 118.700 -0.248 0.000 2.200 77 N HA 0.042 4.782 4.740 -0.000 0.000 0.233 77 N C -0.904 174.586 175.510 -0.034 0.000 1.236 77 N CA -0.380 52.428 53.050 -0.404 0.000 0.845 77 N CB 0.817 39.007 38.487 -0.496 0.000 1.257 77 N HN 0.490 nan 8.380 nan 0.000 0.472 78 E N 1.309 121.552 120.200 0.072 0.000 2.417 78 E HA 0.066 4.416 4.350 -0.000 0.000 0.261 78 E C 0.215 176.922 176.600 0.178 0.000 1.000 78 E CA -0.195 56.285 56.400 0.133 0.000 0.919 78 E CB 1.390 31.113 29.700 0.038 0.000 0.955 78 E HN 0.265 nan 8.360 nan 0.000 0.455 79 R N 1.987 122.603 120.500 0.193 0.000 2.119 79 R HA -0.223 4.117 4.340 -0.000 0.000 0.246 79 R C 2.282 178.653 176.300 0.118 0.000 1.146 79 R CA 1.906 58.110 56.100 0.172 0.000 0.962 79 R CB -0.080 30.292 30.300 0.120 0.000 0.863 79 R HN 0.585 nan 8.270 nan 0.000 0.442 80 Q N 0.595 120.431 119.800 0.059 0.000 2.500 80 Q HA -0.175 4.165 4.340 -0.000 0.000 0.213 80 Q C 0.815 176.796 176.000 -0.030 0.000 0.974 80 Q CA 1.455 57.263 55.803 0.008 0.000 0.918 80 Q CB 0.127 28.853 28.738 -0.020 0.000 0.980 80 Q HN 0.516 nan 8.270 nan 0.000 0.505 81 Q N -0.036 119.756 119.800 -0.014 0.000 2.319 81 Q HA 0.222 4.562 4.340 -0.000 0.000 0.209 81 Q C 0.506 176.499 176.000 -0.013 0.000 0.884 81 Q CA -0.101 55.660 55.803 -0.071 0.000 0.938 81 Q CB 0.928 29.576 28.738 -0.150 0.000 1.098 81 Q HN 0.194 nan 8.270 nan 0.000 0.517 82 S N -0.036 115.746 115.700 0.136 0.000 2.647 82 S HA 0.393 4.863 4.470 -0.000 0.000 0.284 82 S C -0.020 174.660 174.600 0.133 0.000 1.134 82 S CA -0.741 57.614 58.200 0.258 0.000 1.027 82 S CB 0.451 63.942 63.200 0.485 0.000 1.180 82 S HN 0.263 nan 8.310 nan 0.000 0.521 83 I N 1.575 122.246 120.570 0.169 0.000 2.779 83 I HA 0.156 4.326 4.170 -0.000 0.000 0.285 83 I C 1.598 177.724 176.117 0.014 0.000 1.134 83 I CA 0.007 61.279 61.300 -0.047 0.000 1.398 83 I CB 0.783 38.614 38.000 -0.281 0.000 1.404 83 I HN 0.850 nan 8.210 nan 0.000 0.587 84 K N 3.871 124.256 120.400 -0.025 0.000 2.211 84 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 84 K C 0.504 177.115 176.600 0.018 0.000 1.050 84 K CA 1.584 57.871 56.287 -0.000 0.000 0.945 84 K CB -0.117 32.374 32.500 -0.015 0.000 0.732 84 K HN 0.739 nan 8.250 nan 0.000 0.451 85 D N 0.697 121.108 120.400 0.018 0.000 2.615 85 D HA -0.017 4.623 4.640 -0.000 0.000 0.236 85 D C 1.202 177.540 176.300 0.064 0.000 1.233 85 D CA -0.437 53.582 54.000 0.032 0.000 0.829 85 D CB 0.185 40.995 40.800 0.018 0.000 1.024 85 D HN 0.219 nan 8.370 nan 0.000 0.490 86 I N 1.232 121.860 120.570 0.097 0.000 2.315 86 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 86 I C 1.755 177.932 176.117 0.100 0.000 1.125 86 I CA 1.590 62.977 61.300 0.146 0.000 1.392 86 I CB -0.013 38.109 38.000 0.204 0.000 1.065 86 I HN 0.024 nan 8.210 nan 0.000 0.424 87 E N -0.020 120.219 120.200 0.065 0.000 2.418 87 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 87 E C 1.549 178.168 176.600 0.031 0.000 1.026 87 E CA 0.541 56.962 56.400 0.036 0.000 0.862 87 E CB -0.048 29.665 29.700 0.022 0.000 0.799 87 E HN 0.563 nan 8.360 nan 0.000 0.518 88 E N 0.363 120.587 120.200 0.040 0.000 2.318 88 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 88 E C 1.171 177.796 176.600 0.042 0.000 0.998 88 E CA 0.260 56.681 56.400 0.034 0.000 0.859 88 E CB 0.141 29.860 29.700 0.031 0.000 0.812 88 E HN 0.153 nan 8.360 nan 0.000 0.492 89 V N -1.437 118.514 119.914 0.061 0.000 3.093 89 V HA 0.415 4.535 4.120 -0.000 0.000 0.320 89 V C 0.095 176.224 176.094 0.058 0.000 1.093 89 V CA -1.111 61.229 62.300 0.068 0.000 1.016 89 V CB 1.711 33.596 31.823 0.104 0.000 1.096 89 V HN -0.128 nan 8.190 nan 0.000 0.452 90 Q N 0.635 120.465 119.800 0.050 0.000 2.257 90 Q HA 0.531 4.871 4.340 -0.000 0.000 0.255 90 Q C -1.231 174.803 176.000 0.056 0.000 0.920 90 Q CA -0.628 55.200 55.803 0.041 0.000 0.927 90 Q CB 1.875 30.630 28.738 0.028 0.000 1.229 90 Q HN 0.776 nan 8.270 nan 0.000 0.433 91 V N 6.278 126.234 119.914 0.071 0.000 2.389 91 V HA -0.008 4.112 4.120 -0.000 0.000 0.264 91 V C 0.845 176.991 176.094 0.087 0.000 1.049 91 V CA -0.128 62.231 62.300 0.099 0.000 0.932 91 V CB 0.840 32.791 31.823 0.213 0.000 1.011 91 V HN 0.850 nan 8.190 nan 0.000 0.475 92 L N 4.038 125.287 121.223 0.043 0.000 2.095 92 L HA 0.231 4.571 4.340 -0.000 0.000 0.204 92 L C 1.044 177.955 176.870 0.068 0.000 1.080 92 L CA 1.324 56.183 54.840 0.031 0.000 0.759 92 L CB -0.467 41.576 42.059 -0.027 0.000 0.914 92 L HN 0.684 nan 8.230 nan 0.000 0.439 93 E N -2.075 118.155 120.200 0.050 0.000 2.413 93 E HA 0.581 4.931 4.350 -0.000 0.000 0.277 93 E C -1.529 175.042 176.600 -0.049 0.000 0.958 93 E CA -0.578 55.874 56.400 0.086 0.000 0.779 93 E CB 3.045 32.836 29.700 0.152 0.000 1.278 93 E HN -0.318 nan 8.360 nan 0.000 0.456 94 V N 2.448 122.236 119.914 -0.210 0.000 2.638 94 V HA 0.424 4.544 4.120 -0.000 0.000 0.306 94 V C -0.978 174.828 176.094 -0.480 0.000 1.052 94 V CA -0.839 61.158 62.300 -0.506 0.000 0.885 94 V CB 1.750 32.907 31.823 -1.111 0.000 0.999 94 V HN 0.506 nan 8.190 nan 0.000 0.424 95 I N 3.606 123.979 120.570 -0.328 0.000 2.410 95 I HA 0.710 4.880 4.170 -0.000 0.000 0.286 95 I C -0.567 175.446 176.117 -0.174 0.000 1.009 95 I CA -0.174 60.972 61.300 -0.255 0.000 1.111 95 I CB 1.307 39.145 38.000 -0.269 0.000 1.262 95 I HN 0.710 nan 8.210 nan 0.000 0.443 96 D N 3.558 123.884 120.400 -0.123 0.000 2.665 96 D HA 0.476 5.115 4.640 -0.000 0.000 0.287 96 D C -0.444 175.909 176.300 0.088 0.000 1.266 96 D CA -0.281 53.720 54.000 0.003 0.000 0.830 96 D CB 1.243 41.978 40.800 -0.108 0.000 1.356 96 D HN 0.695 nan 8.370 nan 0.000 0.437 97 H N -2.208 116.811 119.070 -0.084 0.000 3.109 97 H HA 0.444 5.000 4.556 -0.000 0.000 0.248 97 H C -0.599 174.563 175.328 -0.276 0.000 1.177 97 H CA -0.429 55.514 56.048 -0.175 0.000 0.977 97 H CB -0.510 29.125 29.762 -0.213 0.000 2.165 97 H HN 0.105 nan 8.280 nan 0.000 0.693 98 H N 0.555 119.519 119.070 -0.176 0.000 2.693 98 H HA 0.411 4.967 4.556 -0.000 0.000 0.348 98 H C 0.234 175.559 175.328 -0.005 0.000 1.222 98 H CA -1.155 54.833 56.048 -0.101 0.000 1.270 98 H CB 1.046 30.737 29.762 -0.118 0.000 1.798 98 H HN 0.394 nan 8.280 nan 0.000 0.592 99 R N 0.867 121.466 120.500 0.165 0.000 2.811 99 R HA 0.119 4.459 4.340 -0.000 0.000 0.265 99 R C -0.833 175.534 176.300 0.111 0.000 1.026 99 R CA 0.180 56.344 56.100 0.107 0.000 1.142 99 R CB 0.086 30.439 30.300 0.088 0.000 1.027 99 R HN 0.448 nan 8.270 nan 0.000 0.465 100 I N 1.283 121.894 120.570 0.068 0.000 2.359 100 I HA 0.582 4.752 4.170 -0.000 0.000 0.294 100 I C -0.128 176.038 176.117 0.081 0.000 0.987 100 I CA -0.737 60.599 61.300 0.060 0.000 1.225 100 I CB 1.686 39.674 38.000 -0.020 0.000 1.366 100 I HN 0.915 nan 8.210 nan 0.000 0.466 101 A N 4.316 127.207 122.820 0.118 0.000 2.608 101 A HA 0.478 4.798 4.320 -0.000 0.000 0.292 101 A C -0.333 177.345 177.584 0.158 0.000 1.066 101 A CA -0.684 51.425 52.037 0.120 0.000 0.676 101 A CB 1.177 20.250 19.000 0.121 0.000 1.277 101 A HN 0.752 nan 8.150 nan 0.000 0.413 102 N N -1.089 117.689 118.700 0.130 0.000 2.727 102 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 102 N C -0.780 174.850 175.510 0.200 0.000 1.048 102 N CA 2.010 55.135 53.050 0.125 0.000 0.714 102 N CB -1.207 37.342 38.487 0.102 0.000 0.959 102 N HN 0.912 nan 8.380 nan 0.000 0.544 103 F N 0.626 120.592 119.950 0.027 0.000 2.573 103 F HA 0.427 4.954 4.527 -0.000 0.000 0.316 103 F C -0.563 175.248 175.800 0.019 0.000 1.148 103 F CA -0.685 57.336 58.000 0.035 0.000 0.940 103 F CB 1.538 40.573 39.000 0.059 0.000 1.214 103 F HN 0.097 nan 8.300 nan 0.000 0.448 104 E N 3.914 123.651 120.200 -0.772 0.000 2.366 104 E HA 0.604 4.954 4.350 -0.000 0.000 0.278 104 E C -1.831 174.385 176.600 -0.639 0.000 0.923 104 E CA -0.786 55.293 56.400 -0.536 0.000 0.761 104 E CB 2.393 31.954 29.700 -0.232 0.000 1.231 104 E HN 0.605 nan 8.360 nan 0.000 0.443 105 T N -0.403 113.907 114.554 -0.407 0.000 2.916 105 T HA 0.700 5.050 4.350 -0.000 0.000 0.292 105 T C 0.616 175.241 174.700 -0.126 0.000 1.055 105 T CA -0.222 61.731 62.100 -0.246 0.000 1.009 105 T CB 1.636 70.419 68.868 -0.142 0.000 1.118 105 T HN 0.541 nan 8.240 nan 0.000 0.497 106 A N 0.492 123.264 122.820 -0.079 0.000 2.081 106 A HA 0.369 4.689 4.320 -0.000 0.000 0.214 106 A C 0.754 178.322 177.584 -0.028 0.000 1.158 106 A CA 0.438 52.446 52.037 -0.048 0.000 0.724 106 A CB -0.371 18.609 19.000 -0.033 0.000 0.826 106 A HN 0.853 nan 8.150 nan 0.000 0.463 107 E N -0.706 119.483 120.200 -0.018 0.000 2.359 107 E HA 0.462 4.812 4.350 -0.000 0.000 0.266 107 E C -2.783 173.828 176.600 0.019 0.000 0.920 107 E CA -2.439 53.963 56.400 0.003 0.000 0.788 107 E CB 1.522 31.228 29.700 0.010 0.000 1.279 107 E HN -0.008 nan 8.360 nan 0.000 0.438 108 P HA 0.053 nan 4.420 nan 0.000 0.267 108 P C -0.970 176.376 177.300 0.076 0.000 1.201 108 P CA 0.366 63.495 63.100 0.048 0.000 0.775 108 P CB 0.286 32.010 31.700 0.041 0.000 0.854 109 L N -0.916 120.375 121.223 0.113 0.000 2.765 109 L HA 0.557 4.897 4.340 -0.000 0.000 0.263 109 L C -1.420 175.568 176.870 0.197 0.000 1.068 109 L CA -1.310 53.622 54.840 0.155 0.000 0.903 109 L CB 1.497 43.670 42.059 0.191 0.000 1.512 109 L HN 0.110 nan 8.230 nan 0.000 0.404 110 Y N 1.364 121.705 120.300 0.069 0.000 2.504 110 Y HA 0.474 5.024 4.550 -0.000 0.000 0.351 110 Y C -1.425 174.518 175.900 0.072 0.000 0.988 110 Y CA -0.054 58.079 58.100 0.056 0.000 1.239 110 Y CB 0.482 38.948 38.460 0.011 0.000 1.128 110 Y HN 0.517 nan 8.280 nan 0.000 0.525 111 Y N 6.991 127.133 120.300 -0.264 0.000 2.326 111 Y HA 0.515 5.065 4.550 -0.000 0.000 0.331 111 Y C -0.871 174.815 175.900 -0.356 0.000 0.962 111 Y CA -1.188 56.787 58.100 -0.208 0.000 1.167 111 Y CB 0.833 39.237 38.460 -0.094 0.000 1.148 111 Y HN 0.640 nan 8.280 nan 0.000 0.463 112 R N 4.708 125.009 120.500 -0.332 0.000 2.407 112 R HA 0.797 5.137 4.340 -0.000 0.000 0.298 112 R C -1.749 174.476 176.300 -0.126 0.000 1.166 112 R CA -0.412 55.548 56.100 -0.233 0.000 1.006 112 R CB 0.380 30.505 30.300 -0.292 0.000 1.145 112 R HN 0.713 nan 8.270 nan 0.000 0.538 113 A N 3.622 126.469 122.820 0.044 0.000 2.350 113 A HA 0.582 4.902 4.320 -0.000 0.000 0.324 113 A C -0.950 176.655 177.584 0.034 0.000 1.118 113 A CA -0.643 51.430 52.037 0.060 0.000 0.783 113 A CB 1.205 20.321 19.000 0.194 0.000 1.236 113 A HN 0.742 nan 8.150 nan 0.000 0.457 114 E N 2.582 122.798 120.200 0.027 0.000 2.292 114 E HA 0.337 4.687 4.350 -0.000 0.000 0.272 114 E C -2.664 173.952 176.600 0.027 0.000 0.881 114 E CA -1.929 54.479 56.400 0.014 0.000 0.754 114 E CB 2.602 32.298 29.700 -0.007 0.000 1.201 114 E HN 0.421 nan 8.360 nan 0.000 0.425 115 P HA 0.016 nan 4.420 nan 0.000 0.226 115 P C 0.010 177.316 177.300 0.011 0.000 1.783 115 P CA 0.105 63.217 63.100 0.020 0.000 0.980 115 P CB -0.291 31.416 31.700 0.012 0.000 1.967 116 V N -1.840 118.074 119.914 0.000 0.000 3.369 116 V HA 0.788 4.908 4.120 -0.000 0.000 0.301 116 V C 1.692 177.741 176.094 -0.075 0.000 1.184 116 V CA 0.010 62.289 62.300 -0.034 0.000 1.013 116 V CB 0.268 32.059 31.823 -0.052 0.000 1.230 116 V HN 0.096 nan 8.190 nan 0.000 0.464 117 G N -1.031 107.707 108.800 -0.104 0.000 2.430 117 G HA2 0.184 4.144 3.960 -0.000 0.000 0.216 117 G HA3 0.184 4.144 3.960 -0.000 0.000 0.216 117 G C 0.508 175.224 174.900 -0.307 0.000 1.146 117 G CA 1.192 46.227 45.100 -0.109 0.000 0.793 117 G HN 1.628 nan 8.290 nan 0.000 0.537 118 C N -3.846 115.148 119.300 -0.510 0.000 3.295 118 C HA 0.626 5.086 4.460 -0.000 0.000 0.341 118 C C 1.571 176.158 174.990 -0.672 0.000 1.418 118 C CA 0.302 58.778 59.018 -0.903 0.000 1.240 118 C CB 1.075 28.614 27.740 -0.335 0.000 1.562 118 C HN 0.048 nan 8.230 nan 0.000 0.457 119 T N 1.064 115.362 114.554 -0.427 0.000 2.833 119 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 119 T C 2.001 176.648 174.700 -0.088 0.000 1.054 119 T CA 2.132 64.172 62.100 -0.100 0.000 1.135 119 T CB -0.525 68.381 68.868 0.064 0.000 0.869 119 T HN 1.187 nan 8.240 nan 0.000 0.466 120 A N 1.314 124.090 122.820 -0.072 0.000 2.019 120 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 120 A C 2.504 180.068 177.584 -0.033 0.000 1.164 120 A CA 1.703 53.723 52.037 -0.029 0.000 0.644 120 A CB -1.087 17.904 19.000 -0.015 0.000 0.805 120 A HN 0.449 nan 8.150 nan 0.000 0.449 121 T N 0.299 114.815 114.554 -0.065 0.000 2.821 121 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 121 T C 1.743 176.421 174.700 -0.037 0.000 1.046 121 T CA 1.450 63.522 62.100 -0.046 0.000 1.139 121 T CB -0.361 68.469 68.868 -0.064 0.000 0.871 121 T HN 0.479 nan 8.240 nan 0.000 0.454 122 I N 0.732 121.266 120.570 -0.060 0.000 2.252 122 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 122 I C 2.171 178.258 176.117 -0.051 0.000 1.102 122 I CA 1.156 62.422 61.300 -0.057 0.000 1.385 122 I CB -0.416 37.536 38.000 -0.079 0.000 1.064 122 I HN 0.186 nan 8.210 nan 0.000 0.414 123 L N 0.505 121.694 121.223 -0.055 0.000 2.141 123 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 123 L C 2.306 179.271 176.870 0.157 0.000 1.094 123 L CA 1.264 56.091 54.840 -0.021 0.000 0.763 123 L CB -0.785 41.285 42.059 0.018 0.000 0.908 123 L HN 0.324 nan 8.230 nan 0.000 0.437 124 N N 0.754 119.527 118.700 0.121 0.000 2.104 124 N HA -0.265 4.475 4.740 -0.000 0.000 0.190 124 N C 1.833 177.413 175.510 0.117 0.000 1.024 124 N CA 1.530 54.653 53.050 0.121 0.000 0.853 124 N CB -0.039 38.464 38.487 0.027 0.000 1.008 124 N HN 0.179 nan 8.380 nan 0.000 0.424 125 K N -0.292 120.145 120.400 0.063 0.000 2.097 125 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 125 K C 1.858 178.494 176.600 0.061 0.000 1.050 125 K CA 1.126 57.442 56.287 0.048 0.000 0.938 125 K CB -0.052 32.459 32.500 0.019 0.000 0.718 125 K HN 0.260 nan 8.250 nan 0.000 0.442 126 M N -0.567 119.060 119.600 0.046 0.000 2.296 126 M HA -0.120 4.360 4.480 -0.000 0.000 0.265 126 M C 1.582 177.892 176.300 0.017 0.000 1.064 126 M CA 1.318 56.622 55.300 0.006 0.000 1.109 126 M CB -0.214 32.336 32.600 -0.084 0.000 1.396 126 M HN 0.125 nan 8.290 nan 0.000 0.430 127 Y N 0.963 121.275 120.300 0.019 0.000 2.181 127 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 127 Y C 2.374 178.287 175.900 0.022 0.000 1.146 127 Y CA 1.518 59.635 58.100 0.029 0.000 1.164 127 Y CB -0.218 38.253 38.460 0.019 0.000 0.982 127 Y HN 0.128 nan 8.280 nan 0.000 0.515 128 K N 0.044 120.548 120.400 0.174 0.000 2.057 128 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 128 K C 1.844 178.486 176.600 0.069 0.000 1.050 128 K CA 1.699 58.045 56.287 0.099 0.000 0.935 128 K CB -0.224 32.317 32.500 0.068 0.000 0.715 128 K HN 0.398 nan 8.250 nan 0.000 0.439 129 E N 0.678 120.913 120.200 0.059 0.000 2.160 129 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 129 E C 1.366 177.989 176.600 0.039 0.000 0.991 129 E CA 0.821 57.246 56.400 0.043 0.000 0.810 129 E CB 0.029 29.753 29.700 0.040 0.000 0.742 129 E HN 0.289 nan 8.360 nan 0.000 0.466 130 N N 0.572 119.297 118.700 0.040 0.000 2.280 130 N HA -0.032 4.708 4.740 -0.000 0.000 0.192 130 N C -0.289 175.249 175.510 0.047 0.000 1.109 130 N CA 0.060 53.129 53.050 0.033 0.000 0.855 130 N CB 0.263 38.756 38.487 0.010 0.000 0.974 130 N HN 0.206 nan 8.380 nan 0.000 0.482 131 N N 0.705 119.443 118.700 0.063 0.000 2.727 131 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 131 N C -1.468 174.091 175.510 0.082 0.000 1.040 131 N CA -0.105 52.984 53.050 0.065 0.000 0.712 131 N CB -0.686 37.827 38.487 0.042 0.000 0.912 131 N HN -0.149 nan 8.380 nan 0.000 0.545 132 V N 1.779 121.776 119.914 0.138 0.000 2.487 132 V HA 0.263 4.383 4.120 -0.000 0.000 0.298 132 V C 0.482 176.716 176.094 0.233 0.000 1.028 132 V CA -0.790 61.620 62.300 0.184 0.000 0.860 132 V CB 1.701 33.648 31.823 0.206 0.000 0.991 132 V HN 0.199 nan 8.190 nan 0.000 0.427 133 K N 4.488 124.966 120.400 0.129 0.000 2.382 133 K HA 0.377 4.697 4.320 -0.000 0.000 0.275 133 K C -0.607 175.982 176.600 -0.018 0.000 1.009 133 K CA -0.275 56.039 56.287 0.046 0.000 0.970 133 K CB 0.519 33.032 32.500 0.022 0.000 0.934 133 K HN 0.599 nan 8.250 nan 0.000 0.479 134 I N 4.379 124.836 120.570 -0.189 0.000 2.312 134 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 134 I C 0.361 176.364 176.117 -0.190 0.000 1.031 134 I CA -0.400 60.673 61.300 -0.378 0.000 1.293 134 I CB 1.153 38.809 38.000 -0.573 0.000 1.403 134 I HN 0.615 nan 8.210 nan 0.000 0.484 135 E N 5.413 125.541 120.200 -0.120 0.000 2.415 135 E HA -0.043 4.307 4.350 -0.000 0.000 0.262 135 E C 1.042 177.589 176.600 -0.090 0.000 1.038 135 E CA -0.116 56.246 56.400 -0.064 0.000 0.921 135 E CB 1.020 30.709 29.700 -0.017 0.000 0.950 135 E HN 0.477 nan 8.360 nan 0.000 0.438 136 K N 2.666 123.035 120.400 -0.052 0.000 2.089 136 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 136 K C 1.576 178.125 176.600 -0.085 0.000 1.048 136 K CA 2.023 58.282 56.287 -0.046 0.000 0.926 136 K CB 0.084 32.596 32.500 0.019 0.000 0.714 136 K HN 0.543 nan 8.250 nan 0.000 0.448 137 E N 0.551 120.733 120.200 -0.029 0.000 2.170 137 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 137 E C 2.136 178.637 176.600 -0.164 0.000 0.981 137 E CA 0.573 56.966 56.400 -0.010 0.000 0.830 137 E CB -0.235 29.541 29.700 0.127 0.000 0.775 137 E HN 0.321 nan 8.360 nan 0.000 0.470 138 I N 2.185 122.685 120.570 -0.117 0.000 2.286 138 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 138 I C 2.637 178.617 176.117 -0.229 0.000 1.115 138 I CA 1.244 62.470 61.300 -0.123 0.000 1.392 138 I CB -1.342 36.614 38.000 -0.073 0.000 1.065 138 I HN 0.081 nan 8.210 nan 0.000 0.418 139 A N 1.104 123.756 122.820 -0.281 0.000 1.933 139 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 139 A C 2.504 179.824 177.584 -0.440 0.000 1.175 139 A CA 1.828 53.681 52.037 -0.308 0.000 0.628 139 A CB -1.235 17.613 19.000 -0.253 0.000 0.814 139 A HN 0.434 nan 8.150 nan 0.000 0.444 140 G N -0.311 108.005 108.800 -0.806 0.000 2.408 140 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 140 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 140 G C 1.526 175.880 174.900 -0.911 0.000 1.150 140 G CA 0.879 45.023 45.100 -1.593 0.000 0.776 140 G HN 0.420 nan 8.290 nan 0.000 0.542 141 L N -0.273 120.626 121.223 -0.540 0.000 2.083 141 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 141 L C 3.061 179.883 176.870 -0.080 0.000 1.083 141 L CA 1.088 55.843 54.840 -0.141 0.000 0.752 141 L CB -0.372 41.664 42.059 -0.040 0.000 0.899 141 L HN 0.262 nan 8.230 nan 0.000 0.433 142 M N -0.794 118.734 119.600 -0.120 0.000 2.132 142 M HA -0.213 4.267 4.480 -0.000 0.000 0.263 142 M C 2.289 178.560 176.300 -0.048 0.000 1.065 142 M CA 1.467 56.728 55.300 -0.063 0.000 1.122 142 M CB -0.384 32.170 32.600 -0.077 0.000 1.365 142 M HN 0.172 nan 8.290 nan 0.000 0.411 143 L N 0.128 121.297 121.223 -0.088 0.000 2.043 143 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 143 L C 2.360 179.270 176.870 0.067 0.000 1.075 143 L CA 1.899 56.731 54.840 -0.013 0.000 0.752 143 L CB -0.683 41.340 42.059 -0.060 0.000 0.891 143 L HN 0.176 nan 8.230 nan 0.000 0.432 144 S N -0.072 115.686 115.700 0.097 0.000 2.353 144 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 144 S C 2.119 176.768 174.600 0.082 0.000 1.035 144 S CA 1.295 59.608 58.200 0.188 0.000 1.025 144 S CB -0.838 62.510 63.200 0.248 0.000 0.902 144 S HN 0.712 nan 8.310 nan 0.000 0.440 145 A N 1.563 124.415 122.820 0.052 0.000 1.892 145 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 145 A C 2.113 179.695 177.584 -0.003 0.000 1.188 145 A CA 1.605 53.659 52.037 0.029 0.000 0.631 145 A CB -0.872 18.142 19.000 0.023 0.000 0.822 145 A HN 0.502 nan 8.150 nan 0.000 0.447 146 I N -0.582 119.986 120.570 -0.005 0.000 2.226 146 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 146 I C 2.309 178.373 176.117 -0.087 0.000 1.100 146 I CA 1.365 62.657 61.300 -0.012 0.000 1.374 146 I CB -0.354 37.683 38.000 0.061 0.000 1.057 146 I HN 0.304 nan 8.210 nan 0.000 0.413 147 I N -0.131 120.370 120.570 -0.114 0.000 2.252 147 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 147 I C 2.810 178.809 176.117 -0.197 0.000 1.102 147 I CA 1.299 62.436 61.300 -0.271 0.000 1.385 147 I CB -0.345 37.539 38.000 -0.193 0.000 1.064 147 I HN 0.221 nan 8.210 nan 0.000 0.414 148 S N 0.925 116.568 115.700 -0.094 0.000 2.359 148 S HA -0.271 4.199 4.470 -0.000 0.000 0.222 148 S C 1.725 176.299 174.600 -0.042 0.000 1.038 148 S CA 2.274 60.442 58.200 -0.054 0.000 1.051 148 S CB -0.296 62.905 63.200 0.002 0.000 0.944 148 S HN 0.376 nan 8.310 nan 0.000 0.433 149 D N 0.228 120.614 120.400 -0.023 0.000 2.317 149 D HA 0.054 4.694 4.640 -0.000 0.000 0.211 149 D C 2.063 178.350 176.300 -0.022 0.000 0.966 149 D CA 1.122 55.126 54.000 0.007 0.000 0.876 149 D CB -0.154 40.660 40.800 0.023 0.000 0.927 149 D HN 0.590 nan 8.370 nan 0.000 0.519 150 S N -0.308 115.344 115.700 -0.079 0.000 2.535 150 S HA 0.075 4.545 4.470 -0.000 0.000 0.214 150 S C 1.038 175.565 174.600 -0.121 0.000 0.980 150 S CA -0.305 57.844 58.200 -0.085 0.000 0.907 150 S CB -0.187 62.954 63.200 -0.098 0.000 0.790 150 S HN 0.256 nan 8.310 nan 0.000 0.510 151 L N 2.123 123.261 121.223 -0.142 0.000 3.795 151 L HA -0.143 4.197 4.340 -0.000 0.000 0.489 151 L C 0.231 176.974 176.870 -0.211 0.000 1.259 151 L CA 0.018 54.771 54.840 -0.145 0.000 0.765 151 L CB -1.619 40.392 42.059 -0.079 0.000 1.519 151 L HN 0.523 nan 8.230 nan 0.000 0.842 152 L N 1.017 121.998 121.223 -0.403 0.000 3.660 152 L HA -0.303 4.037 4.340 -0.000 0.000 0.440 152 L C 0.891 177.508 176.870 -0.421 0.000 1.262 152 L CA 1.323 55.803 54.840 -0.600 0.000 0.837 152 L CB -1.261 40.649 42.059 -0.248 0.000 1.689 152 L HN 0.722 nan 8.230 nan 0.000 0.890 153 F N -2.793 117.154 119.950 -0.006 0.000 2.926 153 F HA -0.329 4.198 4.527 -0.000 0.000 0.288 153 F C 1.401 177.198 175.800 -0.005 0.000 0.756 153 F CA 1.025 59.022 58.000 -0.005 0.000 1.292 153 F CB -1.165 37.833 39.000 -0.004 0.000 1.482 153 F HN 0.285 nan 8.300 nan 0.000 0.400 154 K N -0.142 120.300 120.400 0.071 0.000 2.370 154 K HA 0.193 4.513 4.320 -0.000 0.000 0.194 154 K C 1.107 177.728 176.600 0.036 0.000 1.070 154 K CA 0.710 57.028 56.287 0.051 0.000 0.998 154 K CB 0.466 32.976 32.500 0.017 0.000 0.911 154 K HN 0.225 nan 8.250 nan 0.000 0.533 155 S N 3.131 118.846 115.700 0.025 0.000 2.562 155 S HA 0.087 4.557 4.470 -0.000 0.000 0.281 155 S C -1.540 173.082 174.600 0.035 0.000 1.333 155 S CA -1.149 57.065 58.200 0.023 0.000 1.052 155 S CB 0.799 64.009 63.200 0.017 0.000 0.884 155 S HN -0.013 nan 8.310 nan 0.000 0.506 156 P HA -0.024 nan 4.420 nan 0.000 0.234 156 P C 1.095 178.414 177.300 0.031 0.000 1.167 156 P CA 0.849 63.968 63.100 0.031 0.000 0.763 156 P CB -0.505 31.212 31.700 0.029 0.000 0.835 157 T N -4.127 110.447 114.554 0.033 0.000 3.088 157 T HA -0.006 4.343 4.350 -0.000 0.000 0.259 157 T C 0.985 175.702 174.700 0.028 0.000 1.122 157 T CA -0.206 61.912 62.100 0.030 0.000 1.095 157 T CB -1.360 67.530 68.868 0.036 0.000 0.930 157 T HN 0.050 nan 8.240 nan 0.000 0.508 158 C N 4.729 124.055 119.300 0.042 0.000 2.657 158 C HA 0.500 4.960 4.460 -0.000 0.000 0.404 158 C C 1.304 176.323 174.990 0.049 0.000 1.369 158 C CA -0.236 58.821 59.018 0.065 0.000 1.665 158 C CB -1.551 26.261 27.740 0.119 0.000 2.453 158 C HN 0.747 nan 8.230 nan 0.000 0.599 159 T N 2.101 116.675 114.554 0.033 0.000 2.937 159 T HA 0.328 4.678 4.350 -0.000 0.000 0.283 159 T C 0.895 175.599 174.700 0.007 0.000 1.012 159 T CA -0.508 61.601 62.100 0.015 0.000 0.997 159 T CB 0.950 69.820 68.868 0.004 0.000 1.136 159 T HN 0.564 nan 8.240 nan 0.000 0.551 160 D N 0.016 120.413 120.400 -0.006 0.000 2.149 160 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 160 D C 2.126 178.412 176.300 -0.024 0.000 0.990 160 D CA 1.408 55.396 54.000 -0.021 0.000 0.839 160 D CB -0.125 40.663 40.800 -0.020 0.000 0.948 160 D HN 0.627 nan 8.370 nan 0.000 0.460 161 Q N 0.163 119.954 119.800 -0.014 0.000 2.124 161 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 161 Q C 1.625 177.620 176.000 -0.009 0.000 0.977 161 Q CA 0.948 56.742 55.803 -0.014 0.000 0.850 161 Q CB 0.081 28.811 28.738 -0.013 0.000 0.901 161 Q HN 0.392 nan 8.270 nan 0.000 0.429 162 D N -0.068 120.335 120.400 0.005 0.000 2.097 162 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 162 D C 2.033 178.362 176.300 0.048 0.000 0.989 162 D CA 1.174 55.198 54.000 0.040 0.000 0.827 162 D CB 0.007 40.849 40.800 0.070 0.000 0.966 162 D HN 0.076 nan 8.370 nan 0.000 0.456 163 V N 1.887 121.793 119.914 -0.014 0.000 2.332 163 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 163 V C 2.601 178.613 176.094 -0.136 0.000 1.055 163 V CA 2.004 64.204 62.300 -0.166 0.000 1.038 163 V CB -0.787 30.915 31.823 -0.203 0.000 0.651 163 V HN 0.182 nan 8.190 nan 0.000 0.450 164 A N -0.265 122.510 122.820 -0.075 0.000 1.897 164 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 164 A C 2.421 179.979 177.584 -0.042 0.000 1.181 164 A CA 1.767 53.768 52.037 -0.060 0.000 0.620 164 A CB -0.728 18.247 19.000 -0.041 0.000 0.821 164 A HN 0.553 nan 8.150 nan 0.000 0.443 165 A N 0.071 122.877 122.820 -0.023 0.000 1.902 165 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 165 A C 2.508 180.090 177.584 -0.005 0.000 1.181 165 A CA 2.149 54.178 52.037 -0.013 0.000 0.623 165 A CB -1.047 17.951 19.000 -0.004 0.000 0.818 165 A HN 1.026 nan 8.150 nan 0.000 0.443 166 A N 0.197 123.033 122.820 0.026 0.000 1.877 166 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 166 A C 2.152 179.747 177.584 0.019 0.000 1.186 166 A CA 2.131 54.216 52.037 0.080 0.000 0.620 166 A CB -0.531 18.619 19.000 0.250 0.000 0.822 166 A HN 0.626 nan 8.150 nan 0.000 0.443 167 K N 0.080 120.452 120.400 -0.048 0.000 2.063 167 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 167 K C 1.725 178.305 176.600 -0.034 0.000 1.048 167 K CA 1.889 58.145 56.287 -0.052 0.000 0.928 167 K CB -0.262 32.187 32.500 -0.085 0.000 0.713 167 K HN 0.618 nan 8.250 nan 0.000 0.442 168 E N 0.542 120.720 120.200 -0.036 0.000 2.106 168 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 168 E C 2.113 178.684 176.600 -0.049 0.000 0.984 168 E CA 1.186 57.563 56.400 -0.039 0.000 0.806 168 E CB -0.029 29.647 29.700 -0.039 0.000 0.750 168 E HN 0.311 nan 8.360 nan 0.000 0.458 169 L N 0.427 121.619 121.223 -0.051 0.000 2.131 169 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 169 L C 2.521 179.344 176.870 -0.078 0.000 1.087 169 L CA 0.732 55.523 54.840 -0.083 0.000 0.767 169 L CB -0.313 41.691 42.059 -0.091 0.000 0.917 169 L HN 0.106 nan 8.230 nan 0.000 0.441 170 A N 0.383 123.185 122.820 -0.032 0.000 1.908 170 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 170 A C 2.224 179.804 177.584 -0.007 0.000 1.181 170 A CA 2.082 54.114 52.037 -0.008 0.000 0.627 170 A CB -0.502 18.524 19.000 0.043 0.000 0.818 170 A HN 0.467 nan 8.150 nan 0.000 0.445 171 E N 0.103 120.295 120.200 -0.012 0.000 2.072 171 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 171 E C 1.708 178.298 176.600 -0.017 0.000 0.985 171 E CA 1.475 57.870 56.400 -0.009 0.000 0.801 171 E CB -0.364 29.329 29.700 -0.013 0.000 0.750 171 E HN 0.633 nan 8.360 nan 0.000 0.452 172 I N 0.645 121.191 120.570 -0.040 0.000 2.252 172 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 172 I C 2.426 178.518 176.117 -0.041 0.000 1.102 172 I CA 1.069 62.338 61.300 -0.051 0.000 1.385 172 I CB -0.333 37.615 38.000 -0.087 0.000 1.064 172 I HN 0.252 nan 8.210 nan 0.000 0.414 173 A N 0.243 123.027 122.820 -0.060 0.000 2.015 173 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 173 A C 1.900 179.544 177.584 0.100 0.000 1.163 173 A CA 1.187 53.212 52.037 -0.019 0.000 0.646 173 A CB -0.762 18.143 19.000 -0.158 0.000 0.806 173 A HN 0.613 nan 8.150 nan 0.000 0.448 174 G N -1.369 107.469 108.800 0.064 0.000 2.165 174 G HA2 0.012 3.972 3.960 -0.000 0.000 0.226 174 G HA3 0.012 3.972 3.960 -0.000 0.000 0.226 174 G C 0.183 175.146 174.900 0.105 0.000 1.035 174 G CA 0.613 45.760 45.100 0.079 0.000 0.744 174 G HN 1.867 nan 8.290 nan 0.000 0.501 175 V N -2.775 117.195 119.914 0.094 0.000 2.960 175 V HA 0.861 4.981 4.120 -0.000 0.000 0.315 175 V C -0.104 176.046 176.094 0.094 0.000 1.087 175 V CA -0.884 61.476 62.300 0.100 0.000 0.982 175 V CB 2.227 34.074 31.823 0.041 0.000 1.039 175 V HN 0.282 nan 8.190 nan 0.000 0.437 176 D N 2.224 122.695 120.400 0.117 0.000 2.317 176 D HA 0.617 5.257 4.640 -0.000 0.000 0.252 176 D C 1.068 177.466 176.300 0.164 0.000 1.174 176 D CA 0.480 54.551 54.000 0.118 0.000 0.866 176 D CB 1.860 42.724 40.800 0.107 0.000 1.127 176 D HN 0.921 nan 8.370 nan 0.000 0.467 177 A N 4.284 127.205 122.820 0.169 0.000 1.902 177 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 177 A C 1.926 179.641 177.584 0.219 0.000 1.181 177 A CA 1.081 53.261 52.037 0.239 0.000 0.623 177 A CB -0.357 18.817 19.000 0.289 0.000 0.818 177 A HN 0.688 nan 8.150 nan 0.000 0.443 178 E N -0.420 119.885 120.200 0.174 0.000 2.072 178 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 178 E C 1.985 178.626 176.600 0.068 0.000 0.985 178 E CA 1.455 57.928 56.400 0.121 0.000 0.801 178 E CB -0.258 29.504 29.700 0.103 0.000 0.750 178 E HN 0.898 nan 8.360 nan 0.000 0.452 179 E N 0.212 120.467 120.200 0.091 0.000 2.016 179 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 179 E C 2.184 178.821 176.600 0.062 0.000 0.985 179 E CA 0.798 57.243 56.400 0.075 0.000 0.802 179 E CB -0.426 29.334 29.700 0.101 0.000 0.762 179 E HN 0.217 nan 8.360 nan 0.000 0.448 180 Y N 0.764 121.060 120.300 -0.006 0.000 2.181 180 Y HA -0.060 4.490 4.550 -0.000 0.000 0.288 180 Y C 2.053 177.898 175.900 -0.091 0.000 1.146 180 Y CA 2.140 60.200 58.100 -0.065 0.000 1.164 180 Y CB -0.765 37.621 38.460 -0.123 0.000 0.982 180 Y HN 0.147 nan 8.280 nan 0.000 0.515 181 G N 0.794 109.476 108.800 -0.195 0.000 2.421 181 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 181 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 181 G C 1.567 176.271 174.900 -0.328 0.000 1.171 181 G CA 0.925 45.849 45.100 -0.294 0.000 0.775 181 G HN 0.385 nan 8.290 nan 0.000 0.543 182 L N 1.382 122.474 121.223 -0.218 0.000 2.012 182 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 182 L C 2.450 179.146 176.870 -0.290 0.000 1.073 182 L CA 1.549 56.270 54.840 -0.198 0.000 0.748 182 L CB -1.174 40.818 42.059 -0.111 0.000 0.891 182 L HN 0.165 nan 8.230 nan 0.000 0.431 183 N N -0.955 117.531 118.700 -0.356 0.000 2.166 183 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 183 N C 1.851 176.769 175.510 -0.987 0.000 1.019 183 N CA 1.293 54.038 53.050 -0.509 0.000 0.856 183 N CB -0.285 38.005 38.487 -0.329 0.000 0.993 183 N HN 0.378 nan 8.380 nan 0.000 0.426 184 M N 0.010 118.946 119.600 -1.107 0.000 2.099 184 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 184 M C 1.456 177.441 176.300 -0.524 0.000 1.067 184 M CA 1.274 55.967 55.300 -1.011 0.000 1.124 184 M CB -0.049 32.088 32.600 -0.772 0.000 1.353 184 M HN -0.011 nan 8.290 nan 0.000 0.410 185 L N 1.001 121.988 121.223 -0.392 0.000 2.012 185 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 185 L C 2.300 179.046 176.870 -0.207 0.000 1.073 185 L CA 1.947 56.642 54.840 -0.242 0.000 0.748 185 L CB -0.978 40.958 42.059 -0.205 0.000 0.891 185 L HN 0.288 nan 8.230 nan 0.000 0.431 186 K N -1.240 119.016 120.400 -0.239 0.000 2.148 186 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 186 K C 2.068 178.574 176.600 -0.155 0.000 1.050 186 K CA 1.092 57.276 56.287 -0.172 0.000 0.942 186 K CB -0.250 32.156 32.500 -0.155 0.000 0.724 186 K HN 0.324 nan 8.250 nan 0.000 0.446 187 A N 0.999 123.680 122.820 -0.232 0.000 1.972 187 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 187 A C 2.259 179.808 177.584 -0.059 0.000 1.169 187 A CA 1.899 53.859 52.037 -0.127 0.000 0.635 187 A CB -0.818 18.097 19.000 -0.142 0.000 0.810 187 A HN 0.432 nan 8.150 nan 0.000 0.446 188 G N -1.448 107.303 108.800 -0.082 0.000 2.623 188 G HA2 0.259 4.219 3.960 -0.000 0.000 0.214 188 G HA3 0.259 4.219 3.960 -0.000 0.000 0.214 188 G C 1.185 176.066 174.900 -0.033 0.000 1.138 188 G CA 0.801 45.879 45.100 -0.037 0.000 0.794 188 G HN 0.771 nan 8.290 nan 0.000 0.535 189 A N 0.106 122.895 122.820 -0.051 0.000 2.337 189 A HA 0.280 4.600 4.320 -0.000 0.000 0.227 189 A C 0.513 178.080 177.584 -0.028 0.000 1.259 189 A CA -0.091 51.922 52.037 -0.039 0.000 0.870 189 A CB 0.031 18.999 19.000 -0.052 0.000 0.927 189 A HN 0.141 nan 8.150 nan 0.000 0.497 190 D N 0.767 121.154 120.400 -0.021 0.000 2.453 190 D HA 0.257 4.897 4.640 -0.000 0.000 0.223 190 D C 0.467 176.766 176.300 -0.002 0.000 1.183 190 D CA -0.278 53.715 54.000 -0.011 0.000 0.933 190 D CB 0.499 41.297 40.800 -0.004 0.000 1.038 190 D HN 0.029 nan 8.370 nan 0.000 0.513 191 L N 2.529 123.750 121.223 -0.003 0.000 2.592 191 L HA 0.018 4.358 4.340 -0.000 0.000 0.227 191 L C 2.240 179.111 176.870 0.002 0.000 1.127 191 L CA 0.378 55.218 54.840 0.001 0.000 0.884 191 L CB -1.357 40.702 42.059 -0.001 0.000 1.065 191 L HN 0.319 nan 8.230 nan 0.000 0.457 192 S N 1.286 116.987 115.700 0.002 0.000 2.349 192 S HA -0.218 4.252 4.470 -0.000 0.000 0.216 192 S C 1.458 176.061 174.600 0.004 0.000 1.033 192 S CA 0.922 59.123 58.200 0.002 0.000 1.021 192 S CB -0.535 62.666 63.200 0.002 0.000 0.968 192 S HN 0.533 nan 8.310 nan 0.000 0.426 193 K N 1.487 121.891 120.400 0.007 0.000 2.591 193 K HA 0.221 4.541 4.320 -0.000 0.000 0.197 193 K C -0.220 176.385 176.600 0.008 0.000 1.026 193 K CA 0.150 56.442 56.287 0.008 0.000 1.127 193 K CB -0.078 32.428 32.500 0.010 0.000 0.871 193 K HN 0.122 nan 8.250 nan 0.000 0.507 194 K N 2.425 122.830 120.400 0.008 0.000 2.183 194 K HA 0.107 4.427 4.320 -0.000 0.000 0.274 194 K C 0.345 176.948 176.600 0.006 0.000 1.009 194 K CA -0.216 56.077 56.287 0.009 0.000 0.888 194 K CB 1.560 34.067 32.500 0.011 0.000 1.078 194 K HN 0.220 nan 8.250 nan 0.000 0.459 195 T N -2.178 112.379 114.554 0.005 0.000 2.813 195 T HA 0.069 4.419 4.350 -0.000 0.000 0.297 195 T C 1.671 176.370 174.700 -0.000 0.000 1.036 195 T CA -0.483 61.617 62.100 0.001 0.000 1.044 195 T CB 0.581 69.449 68.868 0.000 0.000 0.993 195 T HN 0.285 nan 8.240 nan 0.000 0.535 196 V N -0.912 118.998 119.914 -0.007 0.000 2.515 196 V HA -0.027 4.093 4.120 -0.000 0.000 0.250 196 V C 2.384 178.470 176.094 -0.014 0.000 1.058 196 V CA 1.519 63.811 62.300 -0.013 0.000 1.064 196 V CB -1.412 30.396 31.823 -0.026 0.000 0.675 196 V HN 0.854 nan 8.190 nan 0.000 0.461 197 E N 0.986 121.178 120.200 -0.012 0.000 2.085 197 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 197 E C 2.240 178.847 176.600 0.012 0.000 0.994 197 E CA 2.013 58.409 56.400 -0.007 0.000 0.801 197 E CB -0.315 29.383 29.700 -0.005 0.000 0.743 197 E HN 0.785 nan 8.360 nan 0.000 0.453 198 E N -0.091 120.117 120.200 0.014 0.000 2.072 198 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 198 E C 2.055 178.675 176.600 0.033 0.000 0.982 198 E CA 0.583 56.997 56.400 0.023 0.000 0.803 198 E CB -0.037 29.675 29.700 0.019 0.000 0.755 198 E HN 0.215 nan 8.360 nan 0.000 0.453 199 L N 0.936 122.175 121.223 0.027 0.000 2.079 199 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 199 L C 2.547 179.457 176.870 0.066 0.000 1.081 199 L CA 1.062 55.924 54.840 0.036 0.000 0.752 199 L CB -0.583 41.490 42.059 0.024 0.000 0.896 199 L HN 0.297 nan 8.230 nan 0.000 0.433 200 I N -3.750 116.864 120.570 0.072 0.000 3.684 200 I HA 0.014 4.184 4.170 -0.000 0.000 0.304 200 I C 1.898 178.136 176.117 0.202 0.000 1.278 200 I CA 0.803 62.197 61.300 0.156 0.000 1.272 200 I CB 0.032 38.064 38.000 0.053 0.000 1.029 200 I HN 0.168 nan 8.210 nan 0.000 0.458 201 S N 1.063 116.833 115.700 0.115 0.000 2.593 201 S HA 0.130 4.600 4.470 -0.000 0.000 0.235 201 S C 1.702 176.343 174.600 0.069 0.000 1.059 201 S CA 0.159 58.417 58.200 0.098 0.000 0.953 201 S CB -0.480 62.763 63.200 0.071 0.000 0.897 201 S HN 0.473 nan 8.310 nan 0.000 0.507 202 L N 0.720 121.980 121.223 0.062 0.000 2.079 202 L HA 0.278 4.617 4.340 -0.000 0.000 0.210 202 L C 0.596 177.502 176.870 0.061 0.000 1.081 202 L CA 2.000 56.873 54.840 0.055 0.000 0.752 202 L CB -0.837 41.251 42.059 0.048 0.000 0.896 202 L HN 0.248 nan 8.230 nan 0.000 0.433 203 D N 0.280 120.715 120.400 0.059 0.000 2.656 203 D HA 0.571 5.211 4.640 -0.000 0.000 0.303 203 D C -0.857 175.453 176.300 0.018 0.000 1.199 203 D CA 0.044 54.075 54.000 0.052 0.000 0.797 203 D CB 0.625 41.461 40.800 0.059 0.000 1.170 203 D HN 0.460 nan 8.370 nan 0.000 0.509 204 A N 1.843 124.660 122.820 -0.004 0.000 2.342 204 A HA 0.791 5.111 4.320 -0.000 0.000 0.323 204 A C -0.323 177.178 177.584 -0.138 0.000 1.125 204 A CA -0.643 51.365 52.037 -0.048 0.000 0.785 204 A CB 1.257 20.269 19.000 0.020 0.000 1.221 204 A HN 0.196 nan 8.150 nan 0.000 0.463 205 K N 1.460 121.741 120.400 -0.198 0.000 2.422 205 K HA 0.433 4.753 4.320 -0.000 0.000 0.251 205 K C -1.007 175.350 176.600 -0.404 0.000 0.933 205 K CA -0.474 55.592 56.287 -0.367 0.000 0.798 205 K CB 2.551 34.767 32.500 -0.475 0.000 1.238 205 K HN 0.838 nan 8.250 nan 0.000 0.428 206 E N 1.800 121.703 120.200 -0.495 0.000 2.214 206 E HA 0.476 4.826 4.350 -0.000 0.000 0.274 206 E C -1.040 175.190 176.600 -0.616 0.000 0.977 206 E CA -0.552 55.631 56.400 -0.362 0.000 0.827 206 E CB 1.170 30.755 29.700 -0.192 0.000 1.130 206 E HN 0.243 nan 8.360 nan 0.000 0.394 207 F N -0.465 119.446 119.950 -0.066 0.000 2.626 207 F HA 0.310 4.837 4.527 -0.000 0.000 0.311 207 F C -0.132 175.653 175.800 -0.026 0.000 1.088 207 F CA -0.799 57.175 58.000 -0.044 0.000 0.949 207 F CB 2.289 41.260 39.000 -0.050 0.000 1.322 207 F HN 0.138 nan 8.300 nan 0.000 0.461 208 T N 3.441 118.111 114.554 0.193 0.000 2.772 208 T HA 0.577 4.927 4.350 -0.000 0.000 0.288 208 T C -0.663 174.098 174.700 0.102 0.000 0.994 208 T CA -0.488 61.681 62.100 0.116 0.000 0.951 208 T CB 0.414 69.327 68.868 0.075 0.000 0.933 208 T HN 0.286 nan 8.240 nan 0.000 0.447 209 L N 3.768 125.029 121.223 0.063 0.000 2.277 209 L HA 0.559 4.899 4.340 -0.000 0.000 0.284 209 L C 1.339 178.215 176.870 0.011 0.000 1.028 209 L CA -0.559 54.291 54.840 0.018 0.000 0.835 209 L CB 0.512 42.558 42.059 -0.021 0.000 1.215 209 L HN 0.959 nan 8.230 nan 0.000 0.425 210 G N 3.159 111.965 108.800 0.009 0.000 2.574 210 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.301 210 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.301 210 G C 0.806 175.715 174.900 0.015 0.000 1.166 210 G CA 0.617 45.721 45.100 0.007 0.000 0.971 210 G HN 0.682 nan 8.290 nan 0.000 0.542 211 S N 0.757 116.465 115.700 0.013 0.000 2.517 211 S HA 0.333 4.803 4.470 -0.000 0.000 0.214 211 S C 0.704 175.317 174.600 0.022 0.000 0.991 211 S CA 0.784 58.994 58.200 0.017 0.000 0.906 211 S CB 0.421 63.628 63.200 0.012 0.000 0.789 211 S HN 0.606 nan 8.310 nan 0.000 0.513 212 K N 2.549 122.963 120.400 0.022 0.000 2.205 212 K HA 0.336 4.656 4.320 -0.000 0.000 0.279 212 K C -0.474 176.150 176.600 0.040 0.000 1.027 212 K CA -0.164 56.139 56.287 0.028 0.000 0.932 212 K CB 1.227 33.740 32.500 0.022 0.000 1.032 212 K HN 0.190 nan 8.250 nan 0.000 0.466 213 K N 2.444 122.870 120.400 0.043 0.000 2.262 213 K HA 0.208 4.528 4.320 -0.000 0.000 0.282 213 K C -0.275 176.360 176.600 0.058 0.000 1.066 213 K CA -0.506 55.812 56.287 0.051 0.000 0.901 213 K CB 0.607 33.134 32.500 0.044 0.000 1.089 213 K HN 0.473 nan 8.250 nan 0.000 0.476 214 V N 0.585 120.541 119.914 0.071 0.000 3.046 214 V HA 0.646 4.766 4.120 -0.000 0.000 0.316 214 V C -1.194 174.917 176.094 0.028 0.000 1.104 214 V CA -0.766 61.570 62.300 0.058 0.000 1.006 214 V CB 1.846 33.702 31.823 0.054 0.000 1.058 214 V HN 0.897 nan 8.190 nan 0.000 0.440 215 E N 1.760 121.901 120.200 -0.100 0.000 2.275 215 E HA 0.701 5.051 4.350 -0.000 0.000 0.270 215 E C -1.719 174.589 176.600 -0.486 0.000 0.882 215 E CA -0.779 55.453 56.400 -0.280 0.000 0.758 215 E CB 2.204 31.663 29.700 -0.402 0.000 1.195 215 E HN 0.839 nan 8.360 nan 0.000 0.419 216 I N 3.240 123.643 120.570 -0.280 0.000 2.447 216 I HA 0.591 4.761 4.170 -0.000 0.000 0.287 216 I C -0.566 175.433 176.117 -0.196 0.000 1.023 216 I CA -0.721 60.445 61.300 -0.223 0.000 1.083 216 I CB 1.826 39.834 38.000 0.013 0.000 1.245 216 I HN 0.543 nan 8.210 nan 0.000 0.434 217 A N 5.769 128.465 122.820 -0.206 0.000 2.355 217 A HA 0.790 5.110 4.320 -0.000 0.000 0.324 217 A C -0.938 176.663 177.584 0.028 0.000 1.117 217 A CA -0.527 51.485 52.037 -0.041 0.000 0.785 217 A CB 1.955 21.015 19.000 0.099 0.000 1.254 217 A HN 0.709 nan 8.150 nan 0.000 0.453 218 Q N 0.542 120.365 119.800 0.039 0.000 2.375 218 Q HA 0.669 5.009 4.340 -0.000 0.000 0.271 218 Q C -1.575 174.449 176.000 0.040 0.000 1.074 218 Q CA -0.705 55.120 55.803 0.036 0.000 0.808 218 Q CB 2.171 30.927 28.738 0.031 0.000 1.327 218 Q HN 0.913 nan 8.270 nan 0.000 0.441 219 V N 0.708 120.641 119.914 0.031 0.000 2.789 219 V HA 0.612 4.732 4.120 -0.000 0.000 0.311 219 V C -0.814 175.284 176.094 0.007 0.000 1.073 219 V CA -1.168 61.147 62.300 0.024 0.000 0.921 219 V CB 1.894 33.733 31.823 0.026 0.000 1.009 219 V HN 0.727 nan 8.190 nan 0.000 0.426 220 N N 1.553 120.253 118.700 -0.000 0.000 2.498 220 N HA 0.736 5.476 4.740 -0.000 0.000 0.287 220 N C -0.274 175.225 175.510 -0.018 0.000 1.097 220 N CA 0.046 53.087 53.050 -0.014 0.000 0.973 220 N CB 1.829 40.301 38.487 -0.024 0.000 1.153 220 N HN 1.024 nan 8.380 nan 0.000 0.472 221 T N -0.921 113.619 114.554 -0.023 0.000 2.843 221 T HA 0.397 4.747 4.350 -0.000 0.000 0.302 221 T C 0.504 175.187 174.700 -0.029 0.000 1.232 221 T CA -0.651 61.435 62.100 -0.023 0.000 1.009 221 T CB 0.731 69.589 68.868 -0.016 0.000 1.254 221 T HN 0.153 nan 8.240 nan 0.000 0.504 222 V N -0.626 119.271 119.914 -0.028 0.000 3.578 222 V HA 0.534 4.654 4.120 -0.000 0.000 0.290 222 V C 0.023 176.104 176.094 -0.022 0.000 1.376 222 V CA 0.216 62.500 62.300 -0.028 0.000 1.083 222 V CB 0.281 32.084 31.823 -0.032 0.000 0.911 222 V HN 0.685 nan 8.190 nan 0.000 0.433 223 D N -0.414 119.975 120.400 -0.019 0.000 2.602 223 D HA 0.446 5.086 4.640 -0.000 0.000 0.245 223 D C 0.704 176.995 176.300 -0.014 0.000 1.325 223 D CA -0.459 53.532 54.000 -0.016 0.000 0.952 223 D CB 1.585 42.377 40.800 -0.013 0.000 1.317 223 D HN 0.063 nan 8.370 nan 0.000 0.577 224 I N 1.990 122.552 120.570 -0.015 0.000 2.252 224 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 224 I C 1.822 177.931 176.117 -0.012 0.000 1.102 224 I CA 0.781 62.072 61.300 -0.015 0.000 1.385 224 I CB 0.208 38.197 38.000 -0.018 0.000 1.064 224 I HN 0.423 nan 8.210 nan 0.000 0.414 225 E N 0.864 121.057 120.200 -0.011 0.000 2.267 225 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 225 E C 1.595 178.190 176.600 -0.008 0.000 0.998 225 E CA 1.076 57.470 56.400 -0.009 0.000 0.830 225 E CB -0.040 29.654 29.700 -0.009 0.000 0.751 225 E HN 0.356 nan 8.360 nan 0.000 0.491 226 D N -1.117 119.278 120.400 -0.009 0.000 2.123 226 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 226 D C 1.905 178.201 176.300 -0.007 0.000 0.976 226 D CA 1.163 55.159 54.000 -0.008 0.000 0.831 226 D CB -0.058 40.737 40.800 -0.008 0.000 0.974 226 D HN 0.225 nan 8.370 nan 0.000 0.469 227 V N 0.152 120.062 119.914 -0.007 0.000 2.788 227 V HA -0.017 4.103 4.120 -0.000 0.000 0.251 227 V C 1.954 178.045 176.094 -0.006 0.000 1.068 227 V CA 1.220 63.517 62.300 -0.005 0.000 1.090 227 V CB -0.204 31.618 31.823 -0.002 0.000 0.710 227 V HN -0.030 nan 8.190 nan 0.000 0.467 228 K N 0.166 120.562 120.400 -0.007 0.000 2.211 228 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 228 K C 2.077 178.672 176.600 -0.008 0.000 1.050 228 K CA 1.376 57.658 56.287 -0.007 0.000 0.945 228 K CB -0.082 32.413 32.500 -0.008 0.000 0.732 228 K HN 0.493 nan 8.250 nan 0.000 0.451 229 K N 0.043 120.438 120.400 -0.007 0.000 2.442 229 K HA -0.082 4.238 4.320 -0.000 0.000 0.198 229 K C 1.038 177.633 176.600 -0.008 0.000 1.042 229 K CA 0.856 57.138 56.287 -0.007 0.000 0.958 229 K CB 0.145 32.641 32.500 -0.007 0.000 0.766 229 K HN 0.099 nan 8.250 nan 0.000 0.474 230 R N 0.068 120.563 120.500 -0.009 0.000 2.552 230 R HA 0.065 4.405 4.340 -0.000 0.000 0.314 230 R C 1.476 177.767 176.300 -0.015 0.000 1.041 230 R CA -0.128 55.965 56.100 -0.011 0.000 1.076 230 R CB 0.191 30.485 30.300 -0.011 0.000 1.290 230 R HN 0.200 nan 8.270 nan 0.000 0.563 231 Q N 1.558 121.350 119.800 -0.013 0.000 2.077 231 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 231 Q C 1.966 177.953 176.000 -0.021 0.000 0.989 231 Q CA 2.139 57.933 55.803 -0.016 0.000 0.853 231 Q CB -0.050 28.681 28.738 -0.011 0.000 0.907 231 Q HN 0.453 nan 8.270 nan 0.000 0.418 232 A N 0.374 123.182 122.820 -0.019 0.000 1.908 232 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 232 A C 1.795 179.362 177.584 -0.028 0.000 1.181 232 A CA 1.863 53.888 52.037 -0.021 0.000 0.627 232 A CB -0.525 18.465 19.000 -0.016 0.000 0.818 232 A HN 0.470 nan 8.150 nan 0.000 0.445 233 E N -0.082 120.102 120.200 -0.027 0.000 2.107 233 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 233 E C 1.900 178.472 176.600 -0.045 0.000 0.982 233 E CA 0.698 57.079 56.400 -0.031 0.000 0.809 233 E CB -0.304 29.381 29.700 -0.024 0.000 0.756 233 E HN 0.628 nan 8.360 nan 0.000 0.459 234 L N 0.643 121.838 121.223 -0.046 0.000 2.056 234 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 234 L C 2.163 178.975 176.870 -0.098 0.000 1.078 234 L CA 1.183 55.984 54.840 -0.066 0.000 0.749 234 L CB -0.270 41.762 42.059 -0.046 0.000 0.901 234 L HN 0.151 nan 8.230 nan 0.000 0.433 235 E N 0.000 120.157 120.200 -0.072 0.000 2.204 235 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 235 E C 2.218 178.768 176.600 -0.084 0.000 0.990 235 E CA 1.036 57.389 56.400 -0.077 0.000 0.821 235 E CB -0.057 29.616 29.700 -0.045 0.000 0.750 235 E HN 0.510 nan 8.360 nan 0.000 0.477 236 A N 1.112 123.890 122.820 -0.071 0.000 1.897 236 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 236 A C 2.523 180.054 177.584 -0.088 0.000 1.181 236 A CA 1.371 53.369 52.037 -0.065 0.000 0.620 236 A CB -0.597 18.375 19.000 -0.046 0.000 0.821 236 A HN 0.211 nan 8.150 nan 0.000 0.443 237 V N -1.867 117.983 119.914 -0.106 0.000 2.453 237 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 237 V C 2.221 178.187 176.094 -0.213 0.000 1.048 237 V CA 1.600 63.825 62.300 -0.125 0.000 1.049 237 V CB -0.921 30.840 31.823 -0.104 0.000 0.672 237 V HN 0.452 nan 8.190 nan 0.000 0.457 238 I N 0.967 121.350 120.570 -0.312 0.000 2.202 238 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 238 I C 2.836 178.766 176.117 -0.313 0.000 1.091 238 I CA 1.810 62.779 61.300 -0.552 0.000 1.368 238 I CB -0.428 37.205 38.000 -0.612 0.000 1.058 238 I HN 0.270 nan 8.210 nan 0.000 0.410 239 S N 0.390 115.986 115.700 -0.174 0.000 2.370 239 S HA -0.253 4.217 4.470 -0.000 0.000 0.226 239 S C 2.010 176.572 174.600 -0.064 0.000 1.033 239 S CA 1.470 59.617 58.200 -0.087 0.000 1.011 239 S CB -0.243 62.922 63.200 -0.059 0.000 0.852 239 S HN 0.335 nan 8.310 nan 0.000 0.457 240 K N 0.943 121.298 120.400 -0.075 0.000 2.026 240 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 240 K C 1.971 178.552 176.600 -0.031 0.000 1.048 240 K CA 1.451 57.710 56.287 -0.047 0.000 0.929 240 K CB -0.294 32.178 32.500 -0.047 0.000 0.713 240 K HN 0.182 nan 8.250 nan 0.000 0.439 241 V N 0.960 120.844 119.914 -0.051 0.000 2.287 241 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 241 V C 2.382 178.510 176.094 0.057 0.000 1.053 241 V CA 1.656 63.962 62.300 0.009 0.000 1.027 241 V CB -0.332 31.503 31.823 0.019 0.000 0.646 241 V HN 0.172 nan 8.190 nan 0.000 0.447 242 V N 0.233 120.173 119.914 0.044 0.000 2.332 242 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 242 V C 2.657 178.781 176.094 0.050 0.000 1.055 242 V CA 2.232 64.579 62.300 0.079 0.000 1.038 242 V CB -1.071 30.790 31.823 0.064 0.000 0.651 242 V HN 0.585 nan 8.190 nan 0.000 0.450 243 A N -0.701 122.134 122.820 0.025 0.000 1.897 243 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 243 A C 2.164 179.762 177.584 0.023 0.000 1.181 243 A CA 1.556 53.605 52.037 0.020 0.000 0.620 243 A CB -0.410 18.595 19.000 0.008 0.000 0.821 243 A HN 0.603 nan 8.150 nan 0.000 0.443 244 E N -0.371 119.843 120.200 0.022 0.000 2.150 244 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 244 E C 1.324 177.941 176.600 0.029 0.000 0.985 244 E CA 1.046 57.459 56.400 0.022 0.000 0.814 244 E CB -0.032 29.680 29.700 0.019 0.000 0.752 244 E HN 0.512 nan 8.360 nan 0.000 0.466 245 K N 0.097 120.522 120.400 0.043 0.000 2.358 245 K HA 0.114 4.434 4.320 -0.000 0.000 0.200 245 K C -0.257 176.370 176.600 0.045 0.000 1.030 245 K CA -0.088 56.227 56.287 0.046 0.000 1.097 245 K CB 0.620 33.158 32.500 0.064 0.000 0.862 245 K HN 0.005 nan 8.250 nan 0.000 0.534 246 N N 1.437 120.162 118.700 0.043 0.000 2.738 246 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 246 N C -0.883 174.656 175.510 0.049 0.000 1.047 246 N CA 0.547 53.621 53.050 0.040 0.000 0.707 246 N CB -1.107 37.398 38.487 0.030 0.000 0.937 246 N HN 0.067 nan 8.380 nan 0.000 0.545 247 L N 1.302 122.566 121.223 0.067 0.000 2.397 247 L HA 0.138 4.478 4.340 -0.000 0.000 0.271 247 L C 1.815 178.727 176.870 0.071 0.000 1.148 247 L CA 0.381 55.269 54.840 0.080 0.000 0.825 247 L CB 0.511 42.647 42.059 0.128 0.000 1.117 247 L HN 0.100 nan 8.230 nan 0.000 0.456 248 D N 1.660 122.097 120.400 0.062 0.000 2.289 248 D HA 0.051 4.691 4.640 -0.000 0.000 0.207 248 D C -0.004 176.337 176.300 0.068 0.000 0.966 248 D CA 0.820 54.853 54.000 0.055 0.000 0.868 248 D CB 0.724 41.549 40.800 0.042 0.000 0.943 248 D HN 0.148 nan 8.370 nan 0.000 0.514 249 L N -0.051 121.224 121.223 0.086 0.000 2.565 249 L HA 0.368 4.708 4.340 -0.000 0.000 0.261 249 L C -2.114 174.843 176.870 0.143 0.000 0.932 249 L CA -0.790 54.112 54.840 0.104 0.000 0.878 249 L CB 2.124 44.226 42.059 0.070 0.000 1.333 249 L HN -0.277 nan 8.230 nan 0.000 0.409 250 F N 5.922 125.896 119.950 0.039 0.000 2.467 250 F HA 0.768 5.295 4.527 -0.000 0.000 0.336 250 F C -1.506 174.318 175.800 0.039 0.000 1.123 250 F CA -0.789 57.236 58.000 0.041 0.000 0.964 250 F CB 1.755 40.772 39.000 0.029 0.000 1.136 250 F HN 0.465 nan 8.300 nan 0.000 0.447 251 L N 7.837 129.092 121.223 0.052 0.000 2.372 251 L HA 0.580 4.920 4.340 -0.000 0.000 0.274 251 L C -2.022 174.913 176.870 0.108 0.000 0.988 251 L CA -0.772 54.136 54.840 0.113 0.000 0.833 251 L CB 1.367 43.446 42.059 0.034 0.000 1.236 251 L HN 0.619 nan 8.230 nan 0.000 0.410 252 L N 6.154 127.522 121.223 0.242 0.000 2.275 252 L HA 0.593 4.933 4.340 -0.000 0.000 0.288 252 L C -0.887 176.026 176.870 0.072 0.000 1.046 252 L CA -0.072 54.891 54.840 0.204 0.000 0.805 252 L CB 1.564 43.763 42.059 0.233 0.000 1.193 252 L HN 0.441 nan 8.230 nan 0.000 0.426 253 V N 7.354 127.289 119.914 0.035 0.000 2.333 253 V HA 0.353 4.473 4.120 -0.000 0.000 0.274 253 V C 0.203 176.295 176.094 -0.003 0.000 1.028 253 V CA -0.308 61.985 62.300 -0.013 0.000 0.851 253 V CB 0.979 32.785 31.823 -0.028 0.000 1.000 253 V HN 0.573 nan 8.190 nan 0.000 0.456 254 I N 4.553 125.115 120.570 -0.014 0.000 2.291 254 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 254 I C 0.430 176.533 176.117 -0.022 0.000 1.050 254 I CA 0.186 61.480 61.300 -0.009 0.000 1.245 254 I CB 1.072 39.068 38.000 -0.007 0.000 1.405 254 I HN 0.477 nan 8.210 nan 0.000 0.478 255 T N 4.299 118.842 114.554 -0.018 0.000 2.733 255 T HA 0.097 4.447 4.350 -0.000 0.000 0.294 255 T C -0.082 174.604 174.700 -0.025 0.000 0.956 255 T CA -0.392 61.693 62.100 -0.024 0.000 0.987 255 T CB 0.739 69.595 68.868 -0.020 0.000 0.920 255 T HN 0.384 nan 8.240 nan 0.000 0.470 256 D N 3.531 123.915 120.400 -0.027 0.000 2.359 256 D HA 0.041 4.681 4.640 -0.000 0.000 0.250 256 D C 1.527 177.809 176.300 -0.029 0.000 1.264 256 D CA -0.658 53.326 54.000 -0.027 0.000 0.911 256 D CB 0.373 41.158 40.800 -0.025 0.000 1.056 256 D HN 0.654 nan 8.370 nan 0.000 0.499 257 I N 1.079 121.628 120.570 -0.034 0.000 2.916 257 I HA -0.157 4.013 4.170 -0.000 0.000 0.267 257 I C 0.810 176.903 176.117 -0.039 0.000 1.263 257 I CA 0.667 61.942 61.300 -0.041 0.000 1.471 257 I CB 0.059 38.026 38.000 -0.055 0.000 1.089 257 I HN 0.248 nan 8.210 nan 0.000 0.468 258 L N 0.346 121.550 121.223 -0.032 0.000 2.262 258 L HA 0.159 4.499 4.340 -0.000 0.000 0.197 258 L C 2.378 179.237 176.870 -0.018 0.000 1.073 258 L CA 0.411 55.236 54.840 -0.026 0.000 0.800 258 L CB -0.579 41.465 42.059 -0.024 0.000 0.987 258 L HN 0.049 nan 8.230 nan 0.000 0.470 259 E N 0.298 120.488 120.200 -0.018 0.000 2.481 259 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 259 E C 0.087 176.680 176.600 -0.012 0.000 1.047 259 E CA 0.064 56.456 56.400 -0.013 0.000 0.867 259 E CB -0.238 29.453 29.700 -0.014 0.000 0.858 259 E HN 0.396 nan 8.360 nan 0.000 0.513 260 N N 1.582 120.272 118.700 -0.015 0.000 2.747 260 N HA -0.131 4.609 4.740 -0.000 0.000 0.249 260 N C -1.114 174.386 175.510 -0.017 0.000 1.107 260 N CA 0.436 53.478 53.050 -0.013 0.000 0.707 260 N CB -0.232 38.252 38.487 -0.005 0.000 1.054 260 N HN 0.102 nan 8.380 nan 0.000 0.555 261 D N -0.348 120.038 120.400 -0.023 0.000 2.419 261 D HA 0.493 5.133 4.640 -0.000 0.000 0.234 261 D C -0.569 175.704 176.300 -0.044 0.000 1.014 261 D CA 0.025 54.005 54.000 -0.033 0.000 0.919 261 D CB 1.883 42.666 40.800 -0.029 0.000 1.366 261 D HN -0.046 nan 8.370 nan 0.000 0.490 262 S N 0.475 116.136 115.700 -0.066 0.000 2.526 262 S HA 0.416 4.886 4.470 -0.000 0.000 0.293 262 S C -0.637 173.909 174.600 -0.091 0.000 1.092 262 S CA -0.734 57.419 58.200 -0.078 0.000 0.980 262 S CB 1.470 64.610 63.200 -0.099 0.000 1.048 262 S HN 0.283 nan 8.310 nan 0.000 0.483 263 L N 3.345 124.528 121.223 -0.068 0.000 2.265 263 L HA 0.597 4.937 4.340 -0.000 0.000 0.288 263 L C 0.145 176.973 176.870 -0.070 0.000 1.058 263 L CA -0.373 54.429 54.840 -0.063 0.000 0.809 263 L CB 0.701 42.738 42.059 -0.036 0.000 1.179 263 L HN 0.839 nan 8.230 nan 0.000 0.429 264 A N 5.558 128.321 122.820 -0.095 0.000 2.327 264 A HA 0.524 4.844 4.320 -0.000 0.000 0.283 264 A C -0.858 176.713 177.584 -0.021 0.000 1.127 264 A CA -0.503 51.486 52.037 -0.079 0.000 0.810 264 A CB 1.063 19.981 19.000 -0.136 0.000 1.066 264 A HN 0.604 nan 8.150 nan 0.000 0.492 265 L N 2.295 123.530 121.223 0.019 0.000 2.372 265 L HA 0.735 5.075 4.340 -0.000 0.000 0.273 265 L C -0.150 176.769 176.870 0.082 0.000 0.989 265 L CA -0.222 54.642 54.840 0.041 0.000 0.841 265 L CB 1.197 43.281 42.059 0.040 0.000 1.225 265 L HN 0.833 nan 8.230 nan 0.000 0.414 266 A N 6.364 129.227 122.820 0.071 0.000 2.318 266 A HA 0.876 5.196 4.320 -0.000 0.000 0.317 266 A C -1.090 176.546 177.584 0.088 0.000 1.159 266 A CA -0.493 51.603 52.037 0.098 0.000 0.799 266 A CB 0.758 19.808 19.000 0.083 0.000 1.194 266 A HN 0.537 nan 8.150 nan 0.000 0.479 267 I N 1.472 122.112 120.570 0.117 0.000 2.582 267 I HA 0.814 4.984 4.170 -0.000 0.000 0.292 267 I C 0.471 176.647 176.117 0.099 0.000 1.066 267 I CA 0.151 61.499 61.300 0.081 0.000 1.053 267 I CB 1.065 39.090 38.000 0.042 0.000 1.241 267 I HN 1.209 nan 8.210 nan 0.000 0.421 268 G N 4.612 113.452 108.800 0.067 0.000 2.357 268 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.643 268 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.643 268 G C 0.069 175.000 174.900 0.051 0.000 1.358 268 G CA -0.536 44.604 45.100 0.066 0.000 0.986 268 G HN 0.623 nan 8.290 nan 0.000 0.620 269 N N -0.232 118.494 118.700 0.043 0.000 2.205 269 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 269 N C 1.093 176.624 175.510 0.034 0.000 1.015 269 N CA 1.303 54.373 53.050 0.033 0.000 0.862 269 N CB 0.091 38.595 38.487 0.029 0.000 0.986 269 N HN 0.457 nan 8.380 nan 0.000 0.429 270 E N 0.222 120.446 120.200 0.040 0.000 2.419 270 E HA 0.153 4.503 4.350 -0.000 0.000 0.190 270 E C 1.140 177.766 176.600 0.044 0.000 1.040 270 E CA -0.173 56.248 56.400 0.036 0.000 0.900 270 E CB 0.243 29.962 29.700 0.032 0.000 1.054 270 E HN 0.316 nan 8.360 nan 0.000 0.462 271 A N 1.268 124.118 122.820 0.050 0.000 1.978 271 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 271 A C 2.321 179.938 177.584 0.055 0.000 1.170 271 A CA 1.747 53.819 52.037 0.058 0.000 0.636 271 A CB -0.262 18.771 19.000 0.054 0.000 0.810 271 A HN 0.287 nan 8.150 nan 0.000 0.448 272 A N -0.613 122.232 122.820 0.042 0.000 2.121 272 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 272 A C 1.890 179.496 177.584 0.036 0.000 1.154 272 A CA 1.469 53.528 52.037 0.037 0.000 0.679 272 A CB -0.237 18.779 19.000 0.026 0.000 0.795 272 A HN 0.338 nan 8.150 nan 0.000 0.458 273 K N -0.099 120.320 120.400 0.032 0.000 2.283 273 K HA -0.000 4.320 4.320 -0.000 0.000 0.202 273 K C 1.752 178.371 176.600 0.031 0.000 1.048 273 K CA 0.932 57.229 56.287 0.016 0.000 0.948 273 K CB -0.752 31.749 32.500 0.002 0.000 0.742 273 K HN 0.383 nan 8.250 nan 0.000 0.458 274 V N 1.676 121.645 119.914 0.092 0.000 2.490 274 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 274 V C 2.102 178.328 176.094 0.221 0.000 1.061 274 V CA 1.608 64.034 62.300 0.211 0.000 1.064 274 V CB -0.420 31.529 31.823 0.211 0.000 0.670 274 V HN 0.368 nan 8.190 nan 0.000 0.461 275 E N 0.291 120.562 120.200 0.118 0.000 2.047 275 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 275 E C 2.247 178.886 176.600 0.064 0.000 0.987 275 E CA 1.483 57.940 56.400 0.095 0.000 0.799 275 E CB -0.154 29.580 29.700 0.057 0.000 0.752 275 E HN 0.573 nan 8.360 nan 0.000 0.449 276 K N 1.078 121.491 120.400 0.021 0.000 2.057 276 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 276 K C 2.086 178.636 176.600 -0.084 0.000 1.049 276 K CA 1.266 57.540 56.287 -0.022 0.000 0.931 276 K CB -0.113 32.369 32.500 -0.030 0.000 0.714 276 K HN 0.076 nan 8.250 nan 0.000 0.440 277 A N -0.101 122.624 122.820 -0.159 0.000 1.930 277 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 277 A C 1.441 178.659 177.584 -0.611 0.000 1.175 277 A CA 1.140 52.910 52.037 -0.446 0.000 0.627 277 A CB -0.419 18.186 19.000 -0.657 0.000 0.815 277 A HN 0.414 nan 8.150 nan 0.000 0.443 278 F N -1.058 118.885 119.950 -0.012 0.000 2.661 278 F HA 0.267 4.794 4.527 -0.000 0.000 0.306 278 F C 0.786 176.581 175.800 -0.007 0.000 1.094 278 F CA -0.023 57.971 58.000 -0.010 0.000 1.254 278 F CB -0.206 38.789 39.000 -0.009 0.000 1.040 278 F HN 0.350 nan 8.300 nan 0.000 0.562 279 N N 1.998 120.755 118.700 0.094 0.000 2.705 279 N HA -0.185 4.555 4.740 -0.000 0.000 0.255 279 N C -0.725 174.833 175.510 0.081 0.000 1.008 279 N CA 0.321 53.410 53.050 0.064 0.000 0.742 279 N CB -0.541 37.968 38.487 0.038 0.000 0.906 279 N HN 0.233 nan 8.380 nan 0.000 0.541 280 V N -2.749 117.225 119.914 0.100 0.000 3.164 280 V HA 0.786 4.906 4.120 -0.000 0.000 0.313 280 V C 0.326 176.454 176.094 0.056 0.000 1.188 280 V CA -0.563 61.781 62.300 0.074 0.000 1.058 280 V CB 2.010 33.878 31.823 0.076 0.000 1.110 280 V HN 0.055 nan 8.190 nan 0.000 0.453 281 T N 2.127 116.704 114.554 0.039 0.000 2.812 281 T HA 0.601 4.951 4.350 -0.000 0.000 0.282 281 T C -0.461 174.254 174.700 0.026 0.000 0.990 281 T CA -0.290 61.829 62.100 0.031 0.000 0.960 281 T CB 1.027 69.909 68.868 0.022 0.000 0.948 281 T HN 0.653 nan 8.240 nan 0.000 0.438 282 L N 3.564 124.804 121.223 0.028 0.000 2.360 282 L HA 0.357 4.697 4.340 -0.000 0.000 0.276 282 L C 0.558 177.438 176.870 0.016 0.000 1.121 282 L CA 0.027 54.880 54.840 0.023 0.000 0.845 282 L CB 0.440 42.516 42.059 0.029 0.000 1.143 282 L HN 0.588 nan 8.230 nan 0.000 0.452 283 E N 3.863 124.069 120.200 0.011 0.000 2.185 283 E HA 0.121 4.471 4.350 -0.000 0.000 0.261 283 E C -0.215 176.388 176.600 0.006 0.000 0.879 283 E CA -0.376 56.029 56.400 0.007 0.000 0.756 283 E CB 0.946 30.649 29.700 0.005 0.000 1.152 283 E HN 0.578 nan 8.360 nan 0.000 0.416 284 N N 4.730 123.434 118.700 0.006 0.000 2.725 284 N HA -0.272 4.468 4.740 -0.000 0.000 0.251 284 N C -0.612 174.901 175.510 0.006 0.000 1.031 284 N CA 0.507 53.560 53.050 0.005 0.000 0.720 284 N CB -0.662 37.826 38.487 0.001 0.000 0.930 284 N HN 0.746 nan 8.380 nan 0.000 0.543 285 N N -2.167 116.539 118.700 0.011 0.000 2.863 285 N HA -0.176 4.564 4.740 -0.000 0.000 0.245 285 N C -0.167 175.352 175.510 0.016 0.000 1.001 285 N CA 1.897 54.957 53.050 0.016 0.000 0.901 285 N CB -1.683 36.814 38.487 0.016 0.000 1.124 285 N HN 0.837 nan 8.380 nan 0.000 0.582 286 T N -3.053 111.506 114.554 0.008 0.000 2.916 286 T HA 0.893 5.243 4.350 -0.000 0.000 0.292 286 T C -0.604 174.093 174.700 -0.005 0.000 1.055 286 T CA -0.152 61.947 62.100 -0.001 0.000 1.009 286 T CB 3.144 72.009 68.868 -0.006 0.000 1.118 286 T HN 0.527 nan 8.240 nan 0.000 0.497 287 A N 1.488 124.295 122.820 -0.021 0.000 2.555 287 A HA 0.639 4.959 4.320 -0.000 0.000 0.297 287 A C -1.373 176.177 177.584 -0.056 0.000 1.060 287 A CA -0.848 51.173 52.037 -0.026 0.000 0.710 287 A CB 1.369 20.362 19.000 -0.011 0.000 1.282 287 A HN 1.021 nan 8.150 nan 0.000 0.399 288 L N 2.237 123.433 121.223 -0.046 0.000 2.367 288 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 288 L C -0.650 176.170 176.870 -0.082 0.000 1.129 288 L CA 0.114 54.919 54.840 -0.059 0.000 0.839 288 L CB 0.397 42.434 42.059 -0.036 0.000 1.133 288 L HN 0.550 nan 8.230 nan 0.000 0.453 289 L N 6.479 127.624 121.223 -0.130 0.000 2.297 289 L HA 0.379 4.719 4.340 -0.000 0.000 0.277 289 L C 0.044 176.858 176.870 -0.092 0.000 1.040 289 L CA -0.654 54.082 54.840 -0.174 0.000 0.867 289 L CB 0.317 42.145 42.059 -0.385 0.000 1.244 289 L HN 0.527 nan 8.230 nan 0.000 0.433 290 K N 2.432 122.808 120.400 -0.039 0.000 2.379 290 K HA 0.226 4.546 4.320 -0.000 0.000 0.284 290 K C 1.139 177.736 176.600 -0.004 0.000 1.044 290 K CA 0.512 56.789 56.287 -0.017 0.000 0.974 290 K CB 1.104 33.604 32.500 -0.001 0.000 0.962 290 K HN 0.850 nan 8.250 nan 0.000 0.474 291 G N 1.516 110.312 108.800 -0.007 0.000 2.184 291 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 291 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 291 G C 0.185 175.089 174.900 0.006 0.000 0.975 291 G CA 0.089 45.191 45.100 0.004 0.000 0.642 291 G HN 0.430 nan 8.290 nan 0.000 0.536 292 V N 0.553 120.460 119.914 -0.013 0.000 2.432 292 V HA 0.529 4.649 4.120 -0.000 0.000 0.271 292 V C 1.081 177.160 176.094 -0.026 0.000 1.046 292 V CA 0.491 62.783 62.300 -0.013 0.000 0.945 292 V CB 1.484 33.262 31.823 -0.074 0.000 0.992 292 V HN 0.190 nan 8.190 nan 0.000 0.471 293 V N 3.384 123.299 119.914 0.002 0.000 3.332 293 V HA 0.198 4.318 4.120 -0.000 0.000 0.263 293 V C 0.714 176.820 176.094 0.019 0.000 1.562 293 V CA 0.581 62.882 62.300 0.001 0.000 1.040 293 V CB 1.404 33.228 31.823 0.002 0.000 0.857 293 V HN 0.734 nan 8.190 nan 0.000 0.428 294 S N 0.328 116.049 115.700 0.036 0.000 2.438 294 S HA 0.390 4.860 4.470 -0.000 0.000 0.316 294 S C 0.851 175.487 174.600 0.061 0.000 1.084 294 S CA -0.417 57.815 58.200 0.053 0.000 1.107 294 S CB 1.388 64.620 63.200 0.054 0.000 0.981 294 S HN 0.367 nan 8.310 nan 0.000 0.466 295 R N 4.140 124.681 120.500 0.069 0.000 2.070 295 R HA -0.096 4.244 4.340 -0.000 0.000 0.233 295 R C 2.222 178.544 176.300 0.036 0.000 1.137 295 R CA 2.192 58.326 56.100 0.057 0.000 0.945 295 R CB -0.246 30.109 30.300 0.091 0.000 0.845 295 R HN 0.810 nan 8.270 nan 0.000 0.430 296 K N 0.022 120.478 120.400 0.093 0.000 2.148 296 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 296 K C 1.927 178.545 176.600 0.030 0.000 1.050 296 K CA 1.646 57.984 56.287 0.085 0.000 0.942 296 K CB -0.052 32.554 32.500 0.176 0.000 0.724 296 K HN 0.124 nan 8.250 nan 0.000 0.446 297 K N 0.511 120.934 120.400 0.038 0.000 2.287 297 K HA 0.036 4.356 4.320 -0.000 0.000 0.199 297 K C 1.675 178.289 176.600 0.024 0.000 1.061 297 K CA 0.339 56.641 56.287 0.025 0.000 0.976 297 K CB 0.492 33.012 32.500 0.033 0.000 0.898 297 K HN 0.157 nan 8.250 nan 0.000 0.492 298 Q N -0.349 119.482 119.800 0.052 0.000 2.281 298 Q HA 0.112 4.452 4.340 -0.000 0.000 0.215 298 Q C 1.217 177.324 176.000 0.177 0.000 0.867 298 Q CA -0.077 55.784 55.803 0.098 0.000 0.940 298 Q CB 1.497 30.307 28.738 0.119 0.000 1.111 298 Q HN 0.063 nan 8.270 nan 0.000 0.513 299 V N -1.194 118.791 119.914 0.119 0.000 2.870 299 V HA -0.049 4.071 4.120 -0.000 0.000 0.232 299 V C 1.912 177.989 176.094 -0.029 0.000 1.161 299 V CA 0.427 62.834 62.300 0.179 0.000 1.204 299 V CB -0.166 31.750 31.823 0.156 0.000 1.003 299 V HN 0.006 nan 8.190 nan 0.000 0.499 300 V N 1.351 121.175 119.914 -0.150 0.000 2.282 300 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 300 V C -0.058 175.916 176.094 -0.201 0.000 1.057 300 V CA 3.008 65.132 62.300 -0.294 0.000 1.032 300 V CB -1.827 29.695 31.823 -0.501 0.000 0.645 300 V HN 0.481 nan 8.190 nan 0.000 0.447 301 P HA -0.113 nan 4.420 nan 0.000 0.215 301 P C 1.933 179.147 177.300 -0.144 0.000 1.157 301 P CA 2.046 65.076 63.100 -0.118 0.000 0.863 301 P CB -0.270 31.381 31.700 -0.081 0.000 0.787 302 V N -2.918 116.882 119.914 -0.192 0.000 2.515 302 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 302 V C 2.260 178.181 176.094 -0.290 0.000 1.058 302 V CA 1.543 63.679 62.300 -0.274 0.000 1.064 302 V CB -1.835 29.721 31.823 -0.445 0.000 0.675 302 V HN 0.019 nan 8.190 nan 0.000 0.461 303 L N 0.313 121.374 121.223 -0.271 0.000 2.056 303 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 303 L C 2.866 179.657 176.870 -0.132 0.000 1.078 303 L CA 2.241 56.969 54.840 -0.186 0.000 0.749 303 L CB -0.804 41.184 42.059 -0.119 0.000 0.901 303 L HN 0.388 nan 8.230 nan 0.000 0.433 304 T N -0.747 113.728 114.554 -0.132 0.000 2.684 304 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 304 T C 1.405 176.056 174.700 -0.081 0.000 1.036 304 T CA 1.613 63.655 62.100 -0.096 0.000 1.148 304 T CB -0.233 68.579 68.868 -0.094 0.000 0.863 304 T HN 0.346 nan 8.240 nan 0.000 0.436 305 D N 1.303 121.646 120.400 -0.095 0.000 2.097 305 D HA -0.009 4.630 4.640 -0.000 0.000 0.195 305 D C 2.365 178.619 176.300 -0.077 0.000 0.989 305 D CA 1.266 55.217 54.000 -0.082 0.000 0.827 305 D CB -0.489 40.255 40.800 -0.092 0.000 0.966 305 D HN 0.416 nan 8.370 nan 0.000 0.456 306 A N 0.323 123.084 122.820 -0.098 0.000 2.015 306 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 306 A C 2.154 179.706 177.584 -0.054 0.000 1.163 306 A CA 1.042 53.029 52.037 -0.083 0.000 0.646 306 A CB -0.382 18.551 19.000 -0.112 0.000 0.806 306 A HN 0.160 nan 8.150 nan 0.000 0.448 307 M N -0.811 118.759 119.600 -0.051 0.000 2.509 307 M HA 0.197 4.677 4.480 -0.000 0.000 0.250 307 M C 1.277 177.563 176.300 -0.023 0.000 1.132 307 M CA 0.175 55.457 55.300 -0.030 0.000 1.080 307 M CB -0.118 32.467 32.600 -0.025 0.000 1.408 307 M HN 0.432 nan 8.290 nan 0.000 0.484 308 A N 0.000 122.802 122.820 -0.030 0.000 2.254 308 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 308 A CA 0.000 52.023 52.037 -0.022 0.000 0.836 308 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 308 A HN 0.000 nan 8.150 nan 0.000 0.486