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 1t0b_1_A DATA FIRST_RESID 3 DATA SEQUENCE TPIRVVVWNE FRHEKKDEQV RAIYPEGMHT VIASYLAEAG FDAATAVLDE DATA SEQUENCE PEHGLTDEVL DRCDVLVWWG HIAHDEVKDE VVERVHRRVL EGMGLIVLHS DATA SEQUENCE GHFSKIFKKL MGTTCNLKWR EADEKERLWV VAPGHPIVEG IGPYIELEQE DATA SEQUENCE EMYGEFFDIP EPDETIFISW FEGGEVFRSG CTFTRGKGKI FYFRPGHETY DATA SEQUENCE PTYHHPDVLK VIANAVRWAA PVNRGEIVFG NVKPLEPIKA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.694 174.700 -0.010 0.000 1.109 3 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 3 T CB 0.000 68.871 68.868 0.005 0.000 0.612 4 P HA 0.516 nan 4.420 nan 0.000 0.274 4 P C -0.454 176.872 177.300 0.044 0.000 1.231 4 P CA -0.580 62.508 63.100 -0.020 0.000 0.790 4 P CB 0.568 32.254 31.700 -0.024 0.000 0.951 5 I N 1.939 122.562 120.570 0.088 0.000 2.556 5 I HA 0.089 4.260 4.170 0.001 0.000 0.284 5 I C 1.303 177.561 176.117 0.236 0.000 1.114 5 I CA -0.156 61.260 61.300 0.193 0.000 1.418 5 I CB 0.307 38.504 38.000 0.328 0.000 1.394 5 I HN 0.179 nan 8.210 nan 0.000 0.552 6 R N 6.346 126.944 120.500 0.162 0.000 2.229 6 R HA 0.478 4.819 4.340 0.001 0.000 0.328 6 R C -1.427 174.950 176.300 0.129 0.000 1.009 6 R CA -0.351 55.831 56.100 0.137 0.000 0.864 6 R CB 1.410 31.767 30.300 0.096 0.000 1.085 6 R HN 0.470 nan 8.270 nan 0.000 0.453 7 V N 5.573 125.557 119.914 0.118 0.000 2.588 7 V HA 0.443 4.564 4.120 0.001 0.000 0.304 7 V C -1.021 175.119 176.094 0.076 0.000 1.042 7 V CA -0.642 61.704 62.300 0.076 0.000 0.877 7 V CB 2.229 34.045 31.823 -0.012 0.000 0.996 7 V HN 0.441 nan 8.190 nan 0.000 0.425 8 V N 7.050 127.020 119.914 0.094 0.000 2.398 8 V HA 0.470 4.591 4.120 0.001 0.000 0.286 8 V C -0.170 175.992 176.094 0.114 0.000 1.026 8 V CA -0.541 61.822 62.300 0.104 0.000 0.868 8 V CB 1.810 33.714 31.823 0.134 0.000 0.982 8 V HN 0.685 nan 8.190 nan 0.000 0.443 9 V N 4.675 124.636 119.914 0.077 0.000 2.333 9 V HA 0.303 4.424 4.120 0.001 0.000 0.274 9 V C -0.569 175.546 176.094 0.034 0.000 1.028 9 V CA -0.549 61.789 62.300 0.063 0.000 0.851 9 V CB 0.970 32.796 31.823 0.005 0.000 1.000 9 V HN 0.926 nan 8.190 nan 0.000 0.456 10 W N 6.087 127.303 121.300 -0.139 0.000 2.390 10 W HA 0.639 5.299 4.660 0.000 0.000 0.312 10 W C -0.125 176.167 176.519 -0.379 0.000 1.123 10 W CA -0.124 57.025 57.345 -0.326 0.000 1.202 10 W CB 1.219 30.367 29.460 -0.521 0.000 1.251 10 W HN 0.595 nan 8.180 nan 0.000 0.511 11 N N 3.492 121.567 118.700 -1.042 0.000 2.336 11 N HA 0.053 4.793 4.740 0.001 0.000 0.290 11 N C 0.595 175.389 175.510 -1.194 0.000 1.058 11 N CA -0.404 52.193 53.050 -0.756 0.000 0.865 11 N CB 1.702 39.867 38.487 -0.537 0.000 1.581 11 N HN 0.688 nan 8.380 nan 0.000 0.480 12 E N 3.099 122.889 120.200 -0.683 0.000 2.086 12 E HA -0.217 4.133 4.350 0.001 0.000 0.200 12 E C -0.268 176.206 176.600 -0.209 0.000 1.012 12 E CA 1.127 57.290 56.400 -0.395 0.000 0.812 12 E CB -0.128 29.637 29.700 0.108 0.000 0.743 12 E HN 0.554 nan 8.360 nan 0.000 0.453 13 F N -0.064 119.705 119.950 -0.302 0.000 3.071 13 F HA -0.260 4.267 4.527 0.000 0.000 0.295 13 F C 0.373 176.082 175.800 -0.151 0.000 0.919 13 F CA 0.746 58.602 58.000 -0.241 0.000 1.050 13 F CB -1.186 37.610 39.000 -0.340 0.000 1.040 13 F HN 0.146 nan 8.300 nan 0.000 0.692 14 R N -0.636 119.812 120.500 -0.088 0.000 2.119 14 R HA 0.127 4.467 4.340 0.001 0.000 0.202 14 R C 1.817 178.037 176.300 -0.133 0.000 1.114 14 R CA 0.884 56.868 56.100 -0.192 0.000 1.089 14 R CB -0.534 29.639 30.300 -0.211 0.000 1.000 14 R HN 0.498 nan 8.270 nan 0.000 0.487 15 H N 1.700 120.771 119.070 0.000 0.000 2.353 15 H HA -0.107 4.450 4.556 0.001 0.000 0.298 15 H C 1.523 176.843 175.328 -0.013 0.000 1.103 15 H CA 1.623 57.676 56.048 0.007 0.000 1.293 15 H CB 0.152 29.941 29.762 0.044 0.000 1.372 15 H HN 0.220 nan 8.280 nan 0.000 0.501 16 E N 0.485 120.771 120.200 0.143 0.000 2.333 16 E HA -0.088 4.262 4.350 0.001 0.000 0.198 16 E C 1.907 178.515 176.600 0.013 0.000 1.007 16 E CA 0.748 57.227 56.400 0.133 0.000 0.845 16 E CB 0.082 29.968 29.700 0.309 0.000 0.766 16 E HN 0.454 nan 8.360 nan 0.000 0.507 17 K N -0.094 120.233 120.400 -0.122 0.000 2.334 17 K HA 0.119 4.439 4.320 0.001 0.000 0.195 17 K C 1.564 178.117 176.600 -0.079 0.000 1.045 17 K CA 0.403 56.597 56.287 -0.156 0.000 1.004 17 K CB 0.324 32.645 32.500 -0.297 0.000 0.837 17 K HN -0.061 nan 8.250 nan 0.000 0.510 18 K N 0.455 120.829 120.400 -0.043 0.000 2.242 18 K HA 0.036 4.356 4.320 0.001 0.000 0.200 18 K C -0.244 176.365 176.600 0.014 0.000 1.050 18 K CA 0.687 56.963 56.287 -0.018 0.000 0.981 18 K CB 0.443 32.937 32.500 -0.010 0.000 0.795 18 K HN 0.018 nan 8.250 nan 0.000 0.477 19 D N 0.771 121.195 120.400 0.039 0.000 2.481 19 D HA -0.019 4.622 4.640 0.001 0.000 0.246 19 D C 0.402 176.717 176.300 0.024 0.000 1.109 19 D CA -0.149 53.876 54.000 0.042 0.000 0.845 19 D CB 1.888 42.731 40.800 0.073 0.000 1.160 19 D HN 0.002 nan 8.370 nan 0.000 0.534 20 E N 2.375 122.583 120.200 0.013 0.000 2.118 20 E HA -0.263 4.087 4.350 0.001 0.000 0.195 20 E C 1.214 177.814 176.600 -0.000 0.000 0.992 20 E CA 1.355 57.759 56.400 0.005 0.000 0.804 20 E CB 0.285 29.986 29.700 0.002 0.000 0.741 20 E HN 0.488 nan 8.360 nan 0.000 0.458 21 Q N 0.578 120.375 119.800 -0.005 0.000 2.230 21 Q HA -0.063 4.278 4.340 0.001 0.000 0.202 21 Q C 2.221 178.202 176.000 -0.031 0.000 0.963 21 Q CA 1.085 56.875 55.803 -0.021 0.000 0.866 21 Q CB 0.199 28.922 28.738 -0.025 0.000 0.931 21 Q HN 0.261 nan 8.270 nan 0.000 0.452 22 V N 0.568 120.475 119.914 -0.011 0.000 2.346 22 V HA -0.163 3.958 4.120 0.001 0.000 0.244 22 V C 2.553 178.681 176.094 0.057 0.000 1.037 22 V CA 1.781 64.092 62.300 0.018 0.000 1.029 22 V CB -0.653 31.195 31.823 0.041 0.000 0.663 22 V HN 0.303 nan 8.190 nan 0.000 0.454 23 R N 0.410 120.941 120.500 0.053 0.000 2.127 23 R HA -0.189 4.151 4.340 0.001 0.000 0.238 23 R C 2.225 178.542 176.300 0.028 0.000 1.134 23 R CA 1.625 57.762 56.100 0.063 0.000 0.975 23 R CB -0.415 29.910 30.300 0.041 0.000 0.865 23 R HN 0.511 nan 8.270 nan 0.000 0.447 24 A N 0.379 123.194 122.820 -0.009 0.000 1.972 24 A HA -0.111 4.209 4.320 0.001 0.000 0.219 24 A C 2.010 179.545 177.584 -0.081 0.000 1.169 24 A CA 1.249 53.264 52.037 -0.037 0.000 0.635 24 A CB -0.267 18.707 19.000 -0.043 0.000 0.810 24 A HN 0.358 nan 8.150 nan 0.000 0.446 25 I N -3.113 117.375 120.570 -0.136 0.000 2.585 25 I HA -0.046 4.125 4.170 0.001 0.000 0.254 25 I C 0.062 175.968 176.117 -0.353 0.000 1.129 25 I CA 0.713 61.816 61.300 -0.328 0.000 1.455 25 I CB 0.175 37.847 38.000 -0.547 0.000 1.111 25 I HN 0.289 nan 8.210 nan 0.000 0.433 26 Y N 1.094 121.422 120.300 0.048 0.000 2.584 26 Y HA 0.296 4.847 4.550 0.001 0.000 0.358 26 Y C -1.829 174.083 175.900 0.020 0.000 1.028 26 Y CA -2.738 55.375 58.100 0.021 0.000 1.148 26 Y CB -0.150 38.284 38.460 -0.045 0.000 1.126 26 Y HN -0.017 nan 8.280 nan 0.000 0.658 27 P HA -0.112 nan 4.420 nan 0.000 0.223 27 P C 0.156 177.526 177.300 0.116 0.000 1.151 27 P CA 1.426 64.584 63.100 0.098 0.000 0.787 27 P CB 0.536 32.266 31.700 0.049 0.000 0.788 28 E N -0.486 119.751 120.200 0.061 0.000 2.558 28 E HA 0.417 4.768 4.350 0.001 0.000 0.205 28 E C 0.417 176.842 176.600 -0.291 0.000 1.006 28 E CA -0.218 56.166 56.400 -0.027 0.000 0.961 28 E CB 0.296 29.934 29.700 -0.104 0.000 1.044 28 E HN 0.130 nan 8.360 nan 0.000 0.465 29 G N 1.184 109.907 108.800 -0.129 0.000 2.675 29 G HA2 -0.266 3.694 3.960 0.001 0.000 0.686 29 G HA3 -0.266 3.694 3.960 0.001 0.000 0.686 29 G C 0.385 175.008 174.900 -0.460 0.000 1.215 29 G CA -0.497 44.389 45.100 -0.356 0.000 0.777 29 G HN 0.090 nan 8.290 nan 0.000 0.638 30 M N 1.186 120.480 119.600 -0.510 0.000 2.229 30 M HA -0.079 4.401 4.480 0.001 0.000 0.264 30 M C 2.439 178.437 176.300 -0.503 0.000 1.063 30 M CA 1.889 56.760 55.300 -0.713 0.000 1.114 30 M CB -0.478 31.521 32.600 -1.001 0.000 1.387 30 M HN 0.842 nan 8.290 nan 0.000 0.420 31 H N -0.991 117.771 119.070 -0.513 0.000 2.387 31 H HA -0.081 4.475 4.556 0.001 0.000 0.299 31 H C 1.639 176.793 175.328 -0.289 0.000 1.099 31 H CA 1.977 57.786 56.048 -0.398 0.000 1.315 31 H CB -1.558 27.948 29.762 -0.427 0.000 1.380 31 H HN 0.246 nan 8.280 nan 0.000 0.513 32 T N 1.372 115.501 114.554 -0.708 0.000 2.777 32 T HA -0.029 4.322 4.350 0.001 0.000 0.266 32 T C 2.486 177.059 174.700 -0.211 0.000 1.040 32 T CA 1.328 63.160 62.100 -0.446 0.000 1.141 32 T CB -0.356 68.208 68.868 -0.508 0.000 0.868 32 T HN 0.168 nan 8.240 nan 0.000 0.444 33 V N 1.485 121.285 119.914 -0.190 0.000 2.295 33 V HA -0.136 3.984 4.120 0.001 0.000 0.246 33 V C 2.389 178.448 176.094 -0.058 0.000 1.049 33 V CA 1.518 63.776 62.300 -0.069 0.000 1.024 33 V CB -0.596 31.193 31.823 -0.057 0.000 0.648 33 V HN 0.470 nan 8.190 nan 0.000 0.447 34 I N 0.452 120.929 120.570 -0.155 0.000 2.179 34 I HA -0.235 3.936 4.170 0.001 0.000 0.242 34 I C 2.673 178.783 176.117 -0.013 0.000 1.088 34 I CA 1.597 62.825 61.300 -0.121 0.000 1.357 34 I CB -0.646 37.197 38.000 -0.261 0.000 1.051 34 I HN 0.286 nan 8.210 nan 0.000 0.409 35 A N 0.027 122.819 122.820 -0.046 0.000 1.933 35 A HA -0.181 4.139 4.320 0.001 0.000 0.218 35 A C 2.477 180.084 177.584 0.038 0.000 1.175 35 A CA 2.096 54.132 52.037 -0.003 0.000 0.628 35 A CB -0.652 18.335 19.000 -0.021 0.000 0.814 35 A HN 0.392 nan 8.150 nan 0.000 0.444 36 S N -1.761 113.958 115.700 0.032 0.000 2.368 36 S HA -0.157 4.314 4.470 0.001 0.000 0.225 36 S C 1.820 176.484 174.600 0.106 0.000 1.030 36 S CA 1.428 59.661 58.200 0.055 0.000 0.999 36 S CB -0.555 62.673 63.200 0.046 0.000 0.844 36 S HN 0.710 nan 8.310 nan 0.000 0.459 37 Y N 2.279 122.595 120.300 0.028 0.000 2.145 37 Y HA -0.114 4.437 4.550 0.001 0.000 0.286 37 Y C 1.915 177.874 175.900 0.098 0.000 1.145 37 Y CA 1.379 59.515 58.100 0.060 0.000 1.148 37 Y CB -0.398 38.096 38.460 0.057 0.000 0.981 37 Y HN 0.133 nan 8.280 nan 0.000 0.507 38 L N -0.408 120.956 121.223 0.235 0.000 2.046 38 L HA -0.240 4.100 4.340 0.001 0.000 0.208 38 L C 2.796 179.815 176.870 0.249 0.000 1.077 38 L CA 1.128 56.102 54.840 0.224 0.000 0.747 38 L CB -1.041 41.046 42.059 0.047 0.000 0.896 38 L HN 0.349 nan 8.230 nan 0.000 0.432 39 A N -0.033 122.868 122.820 0.134 0.000 1.877 39 A HA -0.236 4.085 4.320 0.001 0.000 0.216 39 A C 2.165 179.770 177.584 0.034 0.000 1.186 39 A CA 1.727 53.821 52.037 0.095 0.000 0.620 39 A CB -0.501 18.533 19.000 0.057 0.000 0.822 39 A HN 0.444 nan 8.150 nan 0.000 0.443 40 E N -0.517 119.672 120.200 -0.019 0.000 2.209 40 E HA -0.108 4.243 4.350 0.001 0.000 0.196 40 E C 1.851 178.379 176.600 -0.120 0.000 0.993 40 E CA 0.825 57.176 56.400 -0.081 0.000 0.819 40 E CB -0.211 29.413 29.700 -0.126 0.000 0.745 40 E HN 0.618 nan 8.360 nan 0.000 0.477 41 A N -0.156 122.593 122.820 -0.118 0.000 2.251 41 A HA 0.287 4.607 4.320 0.001 0.000 0.209 41 A C 1.562 179.066 177.584 -0.134 0.000 1.187 41 A CA 0.785 52.763 52.037 -0.099 0.000 0.823 41 A CB 0.016 19.023 19.000 0.010 0.000 0.846 41 A HN 0.322 nan 8.150 nan 0.000 0.486 42 G N -2.051 106.690 108.800 -0.098 0.000 2.179 42 G HA2 -0.202 3.759 3.960 0.001 0.000 0.220 42 G HA3 -0.202 3.759 3.960 0.001 0.000 0.220 42 G C -0.037 174.735 174.900 -0.214 0.000 0.990 42 G CA -0.097 44.896 45.100 -0.179 0.000 0.646 42 G HN 0.288 nan 8.290 nan 0.000 0.517 43 F N 1.101 121.051 119.950 0.000 0.000 2.380 43 F HA 0.532 5.059 4.527 0.000 0.000 0.325 43 F C 0.726 176.537 175.800 0.018 0.000 1.136 43 F CA -0.479 57.533 58.000 0.021 0.000 1.171 43 F CB 0.859 39.884 39.000 0.042 0.000 1.230 43 F HN -0.017 nan 8.300 nan 0.000 0.554 44 D N 1.927 122.457 120.400 0.216 0.000 2.468 44 D HA 0.389 5.029 4.640 0.001 0.000 0.218 44 D C -0.755 175.627 176.300 0.138 0.000 1.155 44 D CA -0.102 53.977 54.000 0.132 0.000 0.924 44 D CB 0.225 41.083 40.800 0.096 0.000 1.029 44 D HN 0.574 nan 8.370 nan 0.000 0.515 45 A N 2.542 125.433 122.820 0.119 0.000 2.305 45 A HA 0.819 5.140 4.320 0.001 0.000 0.322 45 A C -0.389 177.231 177.584 0.061 0.000 1.187 45 A CA -0.333 51.758 52.037 0.090 0.000 0.825 45 A CB 1.270 20.321 19.000 0.084 0.000 1.164 45 A HN 0.633 nan 8.150 nan 0.000 0.498 46 A N 1.044 123.897 122.820 0.054 0.000 2.532 46 A HA 0.959 5.280 4.320 0.001 0.000 0.290 46 A C -0.092 177.516 177.584 0.039 0.000 1.143 46 A CA 0.039 52.103 52.037 0.045 0.000 0.728 46 A CB 1.241 20.272 19.000 0.052 0.000 1.317 46 A HN 1.799 nan 8.150 nan 0.000 0.414 47 T N -2.213 112.359 114.554 0.031 0.000 2.901 47 T HA 0.906 5.257 4.350 0.001 0.000 0.293 47 T C -0.440 174.243 174.700 -0.030 0.000 1.084 47 T CA -0.118 61.990 62.100 0.013 0.000 1.008 47 T CB 1.727 70.644 68.868 0.082 0.000 1.170 47 T HN 2.293 nan 8.240 nan 0.000 0.509 48 A N 0.719 123.456 122.820 -0.138 0.000 2.572 48 A HA 0.903 5.223 4.320 0.001 0.000 0.295 48 A C -0.581 176.639 177.584 -0.608 0.000 1.072 48 A CA -0.477 51.457 52.037 -0.172 0.000 0.691 48 A CB 1.585 20.645 19.000 0.101 0.000 1.291 48 A HN 2.104 nan 8.150 nan 0.000 0.404 49 V N -0.080 119.508 119.914 -0.544 0.000 3.159 49 V HA 0.663 4.783 4.120 0.001 0.000 0.308 49 V C 0.675 176.513 176.094 -0.426 0.000 1.190 49 V CA -0.336 61.472 62.300 -0.821 0.000 1.037 49 V CB 1.331 32.849 31.823 -0.509 0.000 1.060 49 V HN 1.471 nan 8.190 nan 0.000 0.437 50 L N 0.626 121.566 121.223 -0.472 0.000 2.017 50 L HA 0.082 4.422 4.340 0.001 0.000 0.208 50 L C 1.410 178.413 176.870 0.222 0.000 1.073 50 L CA 2.085 56.961 54.840 0.059 0.000 0.745 50 L CB -0.543 41.508 42.059 -0.013 0.000 0.894 50 L HN 0.872 nan 8.230 nan 0.000 0.432 51 D N 1.544 121.978 120.400 0.056 0.000 3.085 51 D HA 0.124 4.764 4.640 0.001 0.000 0.243 51 D C -0.194 176.141 176.300 0.058 0.000 1.232 51 D CA 0.285 54.324 54.000 0.066 0.000 0.913 51 D CB -0.091 40.707 40.800 -0.004 0.000 1.108 51 D HN 0.561 nan 8.370 nan 0.000 0.468 52 E N 0.339 120.592 120.200 0.088 0.000 2.367 52 E HA 0.333 4.684 4.350 0.001 0.000 0.273 52 E C -2.606 174.010 176.600 0.026 0.000 0.903 52 E CA -2.261 54.170 56.400 0.051 0.000 0.764 52 E CB 2.297 32.031 29.700 0.056 0.000 1.252 52 E HN -0.130 nan 8.360 nan 0.000 0.446 53 P HA -0.057 nan 4.420 nan 0.000 0.262 53 P C -0.715 176.546 177.300 -0.064 0.000 1.182 53 P CA 0.716 63.792 63.100 -0.039 0.000 0.761 53 P CB 0.182 31.875 31.700 -0.012 0.000 0.795 54 E N 1.925 122.019 120.200 -0.176 0.000 2.883 54 E HA -0.303 4.047 4.350 0.001 0.000 0.271 54 E C -0.137 176.389 176.600 -0.124 0.000 1.049 54 E CA 0.340 56.621 56.400 -0.198 0.000 0.817 54 E CB -1.734 27.943 29.700 -0.037 0.000 1.407 54 E HN 0.676 nan 8.360 nan 0.000 0.434 55 H N -3.241 115.936 119.070 0.179 0.000 2.822 55 H HA -0.258 4.299 4.556 0.001 0.000 0.295 55 H C 1.339 176.858 175.328 0.318 0.000 1.151 55 H CA 1.889 58.115 56.048 0.296 0.000 1.151 55 H CB -2.092 27.948 29.762 0.462 0.000 1.343 55 H HN 0.835 nan 8.280 nan 0.000 0.382 56 G N -0.457 108.477 108.800 0.223 0.000 2.184 56 G HA2 -0.320 3.641 3.960 0.001 0.000 0.264 56 G HA3 -0.320 3.641 3.960 0.001 0.000 0.264 56 G C 0.443 175.456 174.900 0.187 0.000 0.975 56 G CA 0.353 45.556 45.100 0.171 0.000 0.642 56 G HN 0.483 nan 8.290 nan 0.000 0.536 57 L N 2.617 123.964 121.223 0.208 0.000 2.843 57 L HA 0.334 4.674 4.340 0.001 0.000 0.234 57 L C 1.330 178.272 176.870 0.119 0.000 1.264 57 L CA -0.069 54.878 54.840 0.178 0.000 1.052 57 L CB 0.151 42.334 42.059 0.207 0.000 1.372 57 L HN 0.371 nan 8.230 nan 0.000 0.466 58 T N -5.011 109.597 114.554 0.091 0.000 2.766 58 T HA 0.071 4.421 4.350 0.001 0.000 0.295 58 T C 0.989 175.728 174.700 0.065 0.000 1.024 58 T CA -0.657 61.482 62.100 0.064 0.000 1.018 58 T CB 1.372 70.270 68.868 0.050 0.000 1.002 58 T HN 0.195 nan 8.240 nan 0.000 0.532 59 D N 0.752 121.184 120.400 0.053 0.000 2.149 59 D HA -0.103 4.538 4.640 0.001 0.000 0.198 59 D C 1.936 178.266 176.300 0.049 0.000 0.990 59 D CA 1.450 55.480 54.000 0.050 0.000 0.839 59 D CB -0.064 40.760 40.800 0.040 0.000 0.948 59 D HN 0.725 nan 8.370 nan 0.000 0.460 60 E N 0.151 120.378 120.200 0.046 0.000 2.107 60 E HA -0.066 4.285 4.350 0.001 0.000 0.191 60 E C 2.339 178.970 176.600 0.051 0.000 0.982 60 E CA 0.188 56.614 56.400 0.043 0.000 0.809 60 E CB -0.215 29.508 29.700 0.037 0.000 0.756 60 E HN 0.069 nan 8.360 nan 0.000 0.459 61 V N 0.853 120.804 119.914 0.060 0.000 2.307 61 V HA -0.211 3.910 4.120 0.001 0.000 0.245 61 V C 2.162 178.303 176.094 0.078 0.000 1.045 61 V CA 1.490 63.833 62.300 0.072 0.000 1.024 61 V CB -0.384 31.490 31.823 0.086 0.000 0.651 61 V HN 0.240 nan 8.190 nan 0.000 0.449 62 L N -0.345 120.926 121.223 0.081 0.000 2.156 62 L HA -0.117 4.224 4.340 0.001 0.000 0.208 62 L C 2.198 179.109 176.870 0.069 0.000 1.095 62 L CA 1.137 56.028 54.840 0.085 0.000 0.770 62 L CB -0.598 41.514 42.059 0.088 0.000 0.914 62 L HN 0.324 nan 8.230 nan 0.000 0.439 63 D N 0.296 120.731 120.400 0.058 0.000 2.219 63 D HA -0.148 4.493 4.640 0.001 0.000 0.205 63 D C 1.881 178.209 176.300 0.047 0.000 0.970 63 D CA 0.905 54.934 54.000 0.048 0.000 0.851 63 D CB -0.001 40.823 40.800 0.040 0.000 0.943 63 D HN 0.420 nan 8.370 nan 0.000 0.488 64 R N -0.325 120.207 120.500 0.052 0.000 2.427 64 R HA 0.212 4.552 4.340 0.001 0.000 0.262 64 R C -0.094 176.244 176.300 0.063 0.000 0.943 64 R CA -0.299 55.832 56.100 0.052 0.000 1.081 64 R CB -0.595 29.734 30.300 0.048 0.000 1.166 64 R HN 0.018 nan 8.270 nan 0.000 0.534 65 C N 2.335 121.677 119.300 0.070 0.000 2.265 65 C HA 0.292 4.752 4.460 0.001 0.000 0.332 65 C C 0.980 176.017 174.990 0.079 0.000 1.248 65 C CA -0.616 58.452 59.018 0.083 0.000 1.727 65 C CB 0.707 28.506 27.740 0.098 0.000 2.348 65 C HN 0.497 nan 8.230 nan 0.000 0.519 66 D N 2.695 123.144 120.400 0.082 0.000 2.183 66 D HA 0.071 4.711 4.640 0.001 0.000 0.205 66 D C 0.256 176.605 176.300 0.083 0.000 0.962 66 D CA 1.301 55.347 54.000 0.076 0.000 0.849 66 D CB 0.359 41.210 40.800 0.085 0.000 0.978 66 D HN 0.440 nan 8.370 nan 0.000 0.488 67 V N 1.486 121.459 119.914 0.099 0.000 2.668 67 V HA 0.256 4.376 4.120 0.001 0.000 0.304 67 V C -0.884 175.288 176.094 0.129 0.000 1.071 67 V CA -0.962 61.404 62.300 0.111 0.000 0.894 67 V CB 2.742 34.626 31.823 0.101 0.000 1.008 67 V HN -0.093 nan 8.190 nan 0.000 0.425 68 L N 5.922 127.244 121.223 0.165 0.000 2.295 68 L HA 0.748 5.088 4.340 0.001 0.000 0.285 68 L C -0.442 176.581 176.870 0.255 0.000 1.035 68 L CA 0.061 55.030 54.840 0.215 0.000 0.806 68 L CB 1.747 43.955 42.059 0.249 0.000 1.214 68 L HN 0.472 nan 8.230 nan 0.000 0.426 69 V N 4.876 124.941 119.914 0.253 0.000 2.483 69 V HA 0.423 4.543 4.120 0.001 0.000 0.295 69 V C -0.875 175.454 176.094 0.392 0.000 1.035 69 V CA -0.604 61.858 62.300 0.270 0.000 0.896 69 V CB 1.663 33.581 31.823 0.159 0.000 0.986 69 V HN 0.778 nan 8.190 nan 0.000 0.447 70 W N 5.627 127.070 121.300 0.239 0.000 2.619 70 W HA 0.478 5.138 4.660 0.001 0.000 0.327 70 W C -1.872 174.880 176.519 0.388 0.000 1.027 70 W CA -1.246 56.298 57.345 0.331 0.000 1.233 70 W CB 2.015 31.582 29.460 0.178 0.000 1.370 70 W HN 0.732 nan 8.180 nan 0.000 0.453 71 W N 5.919 127.393 121.300 0.290 0.000 2.683 71 W HA 0.602 5.262 4.660 0.001 0.000 0.329 71 W C -0.646 176.089 176.519 0.360 0.000 1.037 71 W CA -0.220 57.318 57.345 0.321 0.000 1.232 71 W CB 1.728 31.268 29.460 0.133 0.000 1.390 71 W HN 0.551 nan 8.180 nan 0.000 0.465 72 G N 2.594 111.588 108.800 0.324 0.000 2.695 72 G HA2 0.431 4.391 3.960 0.001 0.000 0.290 72 G HA3 0.431 4.391 3.960 0.001 0.000 0.290 72 G C -1.506 173.249 174.900 -0.242 0.000 1.410 72 G CA -0.281 45.003 45.100 0.306 0.000 0.844 72 G HN 0.750 nan 8.290 nan 0.000 0.478 73 H N -0.808 117.957 119.070 -0.508 0.000 1.785 73 H HA 0.070 4.627 4.556 0.001 0.000 0.135 73 H C 1.531 176.603 175.328 -0.427 0.000 1.141 73 H CA 0.562 56.356 56.048 -0.423 0.000 1.104 73 H CB 0.274 30.012 29.762 -0.040 0.000 0.672 73 H HN 0.363 nan 8.280 nan 0.000 0.274 74 I N -0.565 119.791 120.570 -0.357 0.000 3.968 74 I HA 0.533 4.703 4.170 0.001 0.000 0.328 74 I C 0.696 176.659 176.117 -0.258 0.000 1.290 74 I CA 0.694 61.755 61.300 -0.398 0.000 1.163 74 I CB 1.263 38.991 38.000 -0.453 0.000 1.024 74 I HN 0.177 nan 8.210 nan 0.000 0.413 75 A N 0.085 122.759 122.820 -0.243 0.000 2.674 75 A HA 0.347 4.667 4.320 0.001 0.000 0.286 75 A C 0.847 178.421 177.584 -0.017 0.000 0.980 75 A CA -0.437 51.538 52.037 -0.103 0.000 1.028 75 A CB -0.744 18.220 19.000 -0.060 0.000 1.199 75 A HN 0.311 nan 8.150 nan 0.000 0.499 76 H N 1.483 120.593 119.070 0.066 0.000 2.387 76 H HA -0.144 4.412 4.556 0.001 0.000 0.299 76 H C 1.212 176.559 175.328 0.031 0.000 1.090 76 H CA 1.796 57.894 56.048 0.084 0.000 1.332 76 H CB 0.061 29.842 29.762 0.032 0.000 1.386 76 H HN 0.728 nan 8.280 nan 0.000 0.516 77 D N 0.962 121.433 120.400 0.117 0.000 2.263 77 D HA -0.145 4.495 4.640 0.001 0.000 0.208 77 D C 1.278 177.608 176.300 0.049 0.000 0.971 77 D CA 0.662 54.692 54.000 0.050 0.000 0.867 77 D CB -0.311 40.498 40.800 0.015 0.000 0.929 77 D HN 0.500 nan 8.370 nan 0.000 0.492 78 E N 0.391 120.626 120.200 0.058 0.000 2.442 78 E HA 0.063 4.413 4.350 0.001 0.000 0.195 78 E C 0.208 176.838 176.600 0.048 0.000 1.030 78 E CA -0.135 56.302 56.400 0.063 0.000 0.869 78 E CB 0.828 30.562 29.700 0.057 0.000 0.857 78 E HN 0.081 nan 8.360 nan 0.000 0.505 79 V N 3.169 123.085 119.914 0.002 0.000 2.446 79 V HA -0.009 4.111 4.120 0.001 0.000 0.276 79 V C 0.454 176.614 176.094 0.110 0.000 1.030 79 V CA 0.155 62.396 62.300 -0.099 0.000 1.033 79 V CB 0.382 32.189 31.823 -0.027 0.000 0.993 79 V HN 0.072 nan 8.190 nan 0.000 0.477 80 K N 3.813 124.420 120.400 0.344 0.000 2.448 80 K HA 0.045 4.366 4.320 0.001 0.000 0.278 80 K C 0.697 177.377 176.600 0.134 0.000 1.009 80 K CA -0.364 56.063 56.287 0.232 0.000 0.995 80 K CB 0.537 33.190 32.500 0.255 0.000 0.917 80 K HN 0.577 nan 8.250 nan 0.000 0.481 81 D N 2.289 122.729 120.400 0.067 0.000 2.190 81 D HA -0.223 4.417 4.640 0.001 0.000 0.200 81 D C 1.554 177.871 176.300 0.028 0.000 0.992 81 D CA 1.415 55.429 54.000 0.023 0.000 0.854 81 D CB 0.172 40.972 40.800 -0.000 0.000 0.936 81 D HN 0.680 nan 8.370 nan 0.000 0.462 82 E N 0.431 120.659 120.200 0.047 0.000 2.110 82 E HA -0.145 4.205 4.350 0.001 0.000 0.193 82 E C 2.023 178.658 176.600 0.059 0.000 0.988 82 E CA 0.801 57.227 56.400 0.042 0.000 0.804 82 E CB 0.210 29.933 29.700 0.039 0.000 0.745 82 E HN 0.040 nan 8.360 nan 0.000 0.458 83 V N 0.327 120.299 119.914 0.097 0.000 2.379 83 V HA -0.205 3.915 4.120 0.001 0.000 0.245 83 V C 2.412 178.560 176.094 0.089 0.000 1.044 83 V CA 1.284 63.662 62.300 0.130 0.000 1.036 83 V CB -0.173 31.807 31.823 0.262 0.000 0.664 83 V HN 0.203 nan 8.190 nan 0.000 0.453 84 V N 0.393 120.335 119.914 0.048 0.000 2.332 84 V HA -0.297 3.823 4.120 0.001 0.000 0.248 84 V C 2.573 178.662 176.094 -0.009 0.000 1.055 84 V CA 2.400 64.679 62.300 -0.036 0.000 1.038 84 V CB -0.671 31.102 31.823 -0.083 0.000 0.651 84 V HN 0.652 nan 8.190 nan 0.000 0.450 85 E N 0.620 120.822 120.200 0.002 0.000 2.110 85 E HA -0.237 4.113 4.350 0.001 0.000 0.193 85 E C 2.320 178.967 176.600 0.078 0.000 0.988 85 E CA 1.564 57.978 56.400 0.024 0.000 0.804 85 E CB -0.332 29.374 29.700 0.009 0.000 0.745 85 E HN 0.478 nan 8.360 nan 0.000 0.458 86 R N -0.350 120.190 120.500 0.066 0.000 2.073 86 R HA -0.094 4.246 4.340 0.001 0.000 0.234 86 R C 2.174 178.520 176.300 0.077 0.000 1.134 86 R CA 1.548 57.690 56.100 0.071 0.000 0.952 86 R CB -0.263 30.080 30.300 0.071 0.000 0.850 86 R HN 0.173 nan 8.270 nan 0.000 0.433 87 V N 0.665 120.625 119.914 0.077 0.000 2.295 87 V HA -0.284 3.836 4.120 0.001 0.000 0.246 87 V C 2.452 178.586 176.094 0.068 0.000 1.049 87 V CA 2.146 64.488 62.300 0.069 0.000 1.024 87 V CB -0.874 30.973 31.823 0.040 0.000 0.648 87 V HN 0.523 nan 8.190 nan 0.000 0.447 88 H N 0.710 119.762 119.070 -0.031 0.000 2.319 88 H HA -0.166 4.391 4.556 0.001 0.000 0.299 88 H C 2.630 177.955 175.328 -0.005 0.000 1.092 88 H CA 2.135 58.162 56.048 -0.035 0.000 1.302 88 H CB 0.090 29.820 29.762 -0.054 0.000 1.373 88 H HN 0.309 nan 8.280 nan 0.000 0.497 89 R N -0.165 120.366 120.500 0.052 0.000 2.091 89 R HA -0.110 4.230 4.340 0.001 0.000 0.238 89 R C 2.654 178.943 176.300 -0.019 0.000 1.136 89 R CA 1.084 57.186 56.100 0.002 0.000 0.959 89 R CB 0.009 30.342 30.300 0.056 0.000 0.856 89 R HN 0.273 nan 8.270 nan 0.000 0.437 90 R N 0.223 120.728 120.500 0.007 0.000 2.075 90 R HA -0.057 4.284 4.340 0.001 0.000 0.232 90 R C 2.314 178.612 176.300 -0.002 0.000 1.126 90 R CA 0.984 57.094 56.100 0.017 0.000 0.963 90 R CB -0.798 29.528 30.300 0.044 0.000 0.858 90 R HN 0.124 nan 8.270 nan 0.000 0.435 91 V N 1.929 121.830 119.914 -0.022 0.000 2.332 91 V HA -0.223 3.897 4.120 0.001 0.000 0.248 91 V C 2.486 178.545 176.094 -0.057 0.000 1.055 91 V CA 1.577 63.861 62.300 -0.027 0.000 1.038 91 V CB -0.520 31.284 31.823 -0.031 0.000 0.651 91 V HN 0.224 nan 8.190 nan 0.000 0.450 92 L N -0.309 120.838 121.223 -0.126 0.000 2.191 92 L HA -0.164 4.177 4.340 0.001 0.000 0.212 92 L C 2.322 179.180 176.870 -0.020 0.000 1.103 92 L CA 1.435 56.219 54.840 -0.093 0.000 0.769 92 L CB -0.624 41.345 42.059 -0.151 0.000 0.908 92 L HN 0.418 nan 8.230 nan 0.000 0.438 93 E N -0.385 119.808 120.200 -0.013 0.000 2.481 93 E HA 0.016 4.367 4.350 0.001 0.000 0.195 93 E C 1.469 178.067 176.600 -0.003 0.000 1.047 93 E CA 0.528 56.930 56.400 0.003 0.000 0.867 93 E CB 0.263 29.969 29.700 0.009 0.000 0.858 93 E HN 0.580 nan 8.360 nan 0.000 0.513 94 G N 1.062 109.859 108.800 -0.006 0.000 2.367 94 G HA2 -0.225 3.735 3.960 0.001 0.000 0.181 94 G HA3 -0.225 3.735 3.960 0.001 0.000 0.181 94 G C 0.224 175.123 174.900 -0.003 0.000 1.000 94 G CA -0.180 44.914 45.100 -0.010 0.000 0.693 94 G HN 0.174 nan 8.290 nan 0.000 0.480 95 M N 2.206 121.815 119.600 0.015 0.000 2.248 95 M HA 0.472 4.953 4.480 0.001 0.000 0.345 95 M C 1.087 177.415 176.300 0.047 0.000 1.243 95 M CA 0.843 56.164 55.300 0.036 0.000 1.090 95 M CB 0.412 33.043 32.600 0.052 0.000 1.683 95 M HN 0.299 nan 8.290 nan 0.000 0.450 96 G N 4.143 112.978 108.800 0.059 0.000 2.539 96 G HA2 0.504 4.465 3.960 0.001 0.000 0.258 96 G HA3 0.504 4.465 3.960 0.001 0.000 0.258 96 G C -1.633 173.358 174.900 0.152 0.000 1.202 96 G CA -0.664 44.489 45.100 0.087 0.000 0.851 96 G HN 0.675 nan 8.290 nan 0.000 0.556 97 L N 1.497 122.851 121.223 0.217 0.000 2.470 97 L HA 0.538 4.879 4.340 0.001 0.000 0.268 97 L C -1.262 175.807 176.870 0.332 0.000 0.964 97 L CA -0.790 54.202 54.840 0.252 0.000 0.839 97 L CB 1.920 44.112 42.059 0.220 0.000 1.276 97 L HN 0.301 nan 8.230 nan 0.000 0.403 98 I N 6.394 127.157 120.570 0.322 0.000 2.355 98 I HA 0.411 4.581 4.170 0.001 0.000 0.288 98 I C -0.393 175.891 176.117 0.279 0.000 0.999 98 I CA -0.638 60.867 61.300 0.340 0.000 1.163 98 I CB 1.601 39.796 38.000 0.325 0.000 1.316 98 I HN 0.228 nan 8.210 nan 0.000 0.454 99 V N 7.434 127.463 119.914 0.192 0.000 2.394 99 V HA 0.456 4.576 4.120 0.001 0.000 0.282 99 V C 0.212 176.301 176.094 -0.008 0.000 1.031 99 V CA -0.581 61.792 62.300 0.122 0.000 0.881 99 V CB 1.936 33.715 31.823 -0.073 0.000 0.982 99 V HN 0.427 nan 8.190 nan 0.000 0.451 100 L N 4.854 126.151 121.223 0.124 0.000 2.322 100 L HA 0.618 4.958 4.340 0.001 0.000 0.281 100 L C 0.591 177.514 176.870 0.088 0.000 1.014 100 L CA -0.408 54.495 54.840 0.105 0.000 0.815 100 L CB 1.148 43.438 42.059 0.385 0.000 1.247 100 L HN 0.895 nan 8.230 nan 0.000 0.421 101 H N 2.160 121.166 119.070 -0.106 0.000 1.452 101 H HA -0.370 4.186 4.556 0.001 0.000 0.090 101 H C 1.511 176.968 175.328 0.215 0.000 0.836 101 H CA 1.912 57.965 56.048 0.009 0.000 1.901 101 H CB -0.856 28.909 29.762 0.004 0.000 2.257 101 H HN 0.723 nan 8.280 nan 0.000 0.961 102 S N 0.207 115.679 115.700 -0.380 0.000 2.555 102 S HA 0.038 4.508 4.470 0.001 0.000 0.230 102 S C 2.256 176.759 174.600 -0.162 0.000 0.978 102 S CA 0.806 58.824 58.200 -0.303 0.000 0.934 102 S CB -0.520 62.361 63.200 -0.531 0.000 0.766 102 S HN 0.822 nan 8.310 nan 0.000 0.533 103 G N 2.582 111.331 108.800 -0.085 0.000 2.499 103 G HA2 -0.318 3.642 3.960 0.001 0.000 0.221 103 G HA3 -0.318 3.642 3.960 0.001 0.000 0.221 103 G C 1.131 176.006 174.900 -0.042 0.000 1.109 103 G CA 1.145 46.309 45.100 0.107 0.000 0.749 103 G HN 0.944 nan 8.290 nan 0.000 0.568 104 H N -1.899 117.153 119.070 -0.030 0.000 2.466 104 H HA -0.044 4.513 4.556 0.001 0.000 0.297 104 H C 1.378 176.722 175.328 0.026 0.000 1.113 104 H CA 1.223 57.209 56.048 -0.102 0.000 1.273 104 H CB -0.371 29.267 29.762 -0.207 0.000 1.371 104 H HN 0.297 nan 8.280 nan 0.000 0.528 105 F N 1.938 121.404 119.950 -0.807 0.000 2.647 105 F HA 0.283 4.810 4.527 0.001 0.000 0.300 105 F C 0.493 175.714 175.800 -0.964 0.000 1.106 105 F CA -0.801 56.747 58.000 -0.754 0.000 1.313 105 F CB -0.358 38.163 39.000 -0.799 0.000 1.007 105 F HN 0.249 nan 8.300 nan 0.000 0.536 106 S N -0.813 114.550 115.700 -0.562 0.000 2.585 106 S HA 0.122 4.593 4.470 0.001 0.000 0.273 106 S C 1.416 175.849 174.600 -0.279 0.000 1.339 106 S CA -0.576 57.373 58.200 -0.419 0.000 1.028 106 S CB 1.359 64.375 63.200 -0.306 0.000 0.906 106 S HN 0.302 nan 8.310 nan 0.000 0.528 107 K N 0.314 120.579 120.400 -0.224 0.000 2.063 107 K HA -0.118 4.203 4.320 0.001 0.000 0.208 107 K C 1.807 178.256 176.600 -0.252 0.000 1.048 107 K CA 1.338 57.504 56.287 -0.202 0.000 0.928 107 K CB -0.457 31.954 32.500 -0.148 0.000 0.713 107 K HN 0.608 nan 8.250 nan 0.000 0.442 108 I N 0.672 121.011 120.570 -0.386 0.000 2.179 108 I HA -0.248 3.923 4.170 0.001 0.000 0.242 108 I C 1.884 177.887 176.117 -0.190 0.000 1.088 108 I CA 1.231 62.318 61.300 -0.354 0.000 1.357 108 I CB -0.313 37.307 38.000 -0.634 0.000 1.051 108 I HN 0.038 nan 8.210 nan 0.000 0.409 109 F N 1.442 121.182 119.950 -0.350 0.000 2.146 109 F HA -0.150 4.377 4.527 0.001 0.000 0.298 109 F C 2.370 178.037 175.800 -0.222 0.000 1.096 109 F CA 1.734 59.590 58.000 -0.240 0.000 1.275 109 F CB -0.474 38.416 39.000 -0.184 0.000 1.008 109 F HN -0.006 nan 8.300 nan 0.000 0.480 110 K N 0.106 120.393 120.400 -0.188 0.000 2.097 110 K HA -0.224 4.096 4.320 0.001 0.000 0.206 110 K C 2.194 178.629 176.600 -0.275 0.000 1.049 110 K CA 1.605 57.740 56.287 -0.254 0.000 0.933 110 K CB -0.230 32.188 32.500 -0.137 0.000 0.717 110 K HN 0.208 nan 8.250 nan 0.000 0.442 111 K N 1.216 121.476 120.400 -0.234 0.000 2.057 111 K HA -0.099 4.221 4.320 0.001 0.000 0.206 111 K C 2.002 178.488 176.600 -0.191 0.000 1.050 111 K CA 1.012 57.161 56.287 -0.230 0.000 0.935 111 K CB -0.003 32.336 32.500 -0.269 0.000 0.715 111 K HN 0.034 nan 8.250 nan 0.000 0.439 112 L N 0.479 121.603 121.223 -0.165 0.000 2.141 112 L HA -0.159 4.181 4.340 0.001 0.000 0.209 112 L C 2.472 179.165 176.870 -0.296 0.000 1.094 112 L CA 0.686 55.445 54.840 -0.135 0.000 0.763 112 L CB -0.204 41.785 42.059 -0.116 0.000 0.908 112 L HN 0.291 nan 8.230 nan 0.000 0.437 113 M N -1.283 118.014 119.600 -0.505 0.000 2.287 113 M HA 0.115 4.595 4.480 0.001 0.000 0.266 113 M C 1.868 177.963 176.300 -0.342 0.000 1.079 113 M CA 1.336 56.293 55.300 -0.572 0.000 1.146 113 M CB -1.071 30.988 32.600 -0.901 0.000 1.374 113 M HN 0.387 nan 8.290 nan 0.000 0.435 114 G N 1.178 109.816 108.800 -0.270 0.000 2.176 114 G HA2 -0.239 3.721 3.960 0.001 0.000 0.253 114 G HA3 -0.239 3.721 3.960 0.001 0.000 0.253 114 G C 0.439 175.244 174.900 -0.157 0.000 0.979 114 G CA 0.787 45.779 45.100 -0.180 0.000 0.641 114 G HN 0.611 nan 8.290 nan 0.000 0.530 115 T N -3.796 110.639 114.554 -0.199 0.000 2.807 115 T HA 0.672 5.022 4.350 0.001 0.000 0.277 115 T C 1.571 176.202 174.700 -0.114 0.000 1.006 115 T CA 0.940 62.953 62.100 -0.145 0.000 1.006 115 T CB 1.212 69.972 68.868 -0.180 0.000 1.274 115 T HN 0.860 nan 8.240 nan 0.000 0.569 116 T N -2.488 112.041 114.554 -0.042 0.000 2.985 116 T HA 0.010 4.361 4.350 0.001 0.000 0.266 116 T C 1.397 176.185 174.700 0.146 0.000 1.076 116 T CA 0.773 62.903 62.100 0.049 0.000 1.135 116 T CB -1.360 67.572 68.868 0.108 0.000 0.890 116 T HN 1.028 nan 8.240 nan 0.000 0.480 117 C N 1.875 121.182 119.300 0.011 0.000 4.397 117 C HA -0.129 4.331 4.460 0.001 0.000 0.291 117 C C 0.587 175.665 174.990 0.147 0.000 1.408 117 C CA -0.080 58.956 59.018 0.030 0.000 1.971 117 C CB -3.349 24.469 27.740 0.131 0.000 1.258 117 C HN 0.793 nan 8.230 nan 0.000 0.795 118 N N 0.497 119.305 118.700 0.181 0.000 2.381 118 N HA 0.789 5.529 4.740 0.001 0.000 0.254 118 N C -0.246 175.296 175.510 0.054 0.000 1.264 118 N CA 0.506 53.653 53.050 0.163 0.000 0.942 118 N CB 0.661 39.344 38.487 0.327 0.000 1.190 118 N HN 0.611 nan 8.380 nan 0.000 0.495 119 L N -2.532 118.694 121.223 0.005 0.000 2.999 119 L HA 0.565 4.905 4.340 0.001 0.000 0.274 119 L C -0.686 176.219 176.870 0.059 0.000 1.044 119 L CA -0.980 53.853 54.840 -0.012 0.000 0.943 119 L CB 0.509 42.403 42.059 -0.274 0.000 1.522 119 L HN 0.286 nan 8.230 nan 0.000 0.400 120 K N 0.958 121.395 120.400 0.062 0.000 2.118 120 K HA 0.709 5.029 4.320 0.001 0.000 0.264 120 K C -1.318 175.317 176.600 0.059 0.000 1.000 120 K CA -0.321 55.991 56.287 0.042 0.000 0.929 120 K CB 1.195 33.698 32.500 0.004 0.000 1.021 120 K HN 0.747 nan 8.250 nan 0.000 0.463 121 W N 0.985 122.209 121.300 -0.127 0.000 3.066 121 W HA 0.578 5.238 4.660 0.001 0.000 0.330 121 W C -1.740 174.717 176.519 -0.103 0.000 1.253 121 W CA -0.906 56.361 57.345 -0.130 0.000 1.187 121 W CB 1.185 30.582 29.460 -0.106 0.000 1.434 121 W HN 0.617 nan 8.180 nan 0.000 0.572 122 R N 1.851 122.403 120.500 0.087 0.000 2.563 122 R HA 0.188 4.529 4.340 0.001 0.000 0.262 122 R C -1.702 174.653 176.300 0.093 0.000 1.128 122 R CA -0.375 55.676 56.100 -0.081 0.000 0.969 122 R CB 2.392 32.577 30.300 -0.191 0.000 1.251 122 R HN 0.707 nan 8.270 nan 0.000 0.442 123 E N 3.232 123.531 120.200 0.164 0.000 2.028 123 E HA 0.420 4.770 4.350 0.001 0.000 0.266 123 E C -0.695 175.958 176.600 0.087 0.000 0.962 123 E CA 0.003 56.484 56.400 0.135 0.000 0.784 123 E CB 1.183 31.019 29.700 0.227 0.000 1.114 123 E HN 0.656 nan 8.360 nan 0.000 0.414 124 A N 4.364 127.213 122.820 0.049 0.000 2.592 124 A HA 0.193 4.513 4.320 0.001 0.000 0.290 124 A C -0.164 177.442 177.584 0.036 0.000 0.998 124 A CA -0.301 51.758 52.037 0.036 0.000 0.983 124 A CB 0.361 19.352 19.000 -0.015 0.000 1.240 124 A HN 0.698 nan 8.150 nan 0.000 0.535 125 D N 0.949 121.392 120.400 0.072 0.000 2.772 125 D HA -0.178 4.463 4.640 0.001 0.000 0.233 125 D C 0.306 176.535 176.300 -0.119 0.000 1.143 125 D CA 1.713 55.694 54.000 -0.032 0.000 0.700 125 D CB -1.421 39.420 40.800 0.069 0.000 1.076 125 D HN 0.935 nan 8.370 nan 0.000 0.430 126 E N -0.387 119.751 120.200 -0.104 0.000 2.254 126 E HA 0.425 4.776 4.350 0.001 0.000 0.261 126 E C 0.166 176.750 176.600 -0.028 0.000 1.051 126 E CA -0.996 55.377 56.400 -0.044 0.000 0.902 126 E CB 1.871 31.561 29.700 -0.017 0.000 1.168 126 E HN 0.040 nan 8.360 nan 0.000 0.423 127 K N 0.672 121.096 120.400 0.041 0.000 2.270 127 K HA 0.038 4.358 4.320 0.001 0.000 0.276 127 K C -0.674 175.997 176.600 0.118 0.000 1.023 127 K CA -0.124 56.205 56.287 0.069 0.000 0.955 127 K CB 0.879 33.464 32.500 0.142 0.000 0.975 127 K HN 0.607 nan 8.250 nan 0.000 0.471 128 E N 3.545 123.745 120.200 -0.001 0.000 2.234 128 E HA 0.216 4.566 4.350 0.001 0.000 0.266 128 E C -1.535 174.969 176.600 -0.161 0.000 0.877 128 E CA -0.918 55.359 56.400 -0.204 0.000 0.758 128 E CB 1.419 30.922 29.700 -0.328 0.000 1.170 128 E HN 0.507 nan 8.360 nan 0.000 0.415 129 R N 5.109 125.533 120.500 -0.126 0.000 2.388 129 R HA 0.324 4.665 4.340 0.001 0.000 0.314 129 R C -1.380 174.791 176.300 -0.214 0.000 0.959 129 R CA -0.641 55.314 56.100 -0.243 0.000 0.851 129 R CB 0.568 30.618 30.300 -0.416 0.000 1.168 129 R HN 0.442 nan 8.270 nan 0.000 0.472 130 L N 5.388 126.499 121.223 -0.186 0.000 2.268 130 L HA 0.348 4.688 4.340 0.001 0.000 0.289 130 L C -0.707 176.286 176.870 0.205 0.000 1.064 130 L CA -0.082 54.766 54.840 0.013 0.000 0.824 130 L CB 0.367 42.330 42.059 -0.160 0.000 1.202 130 L HN 0.488 nan 8.230 nan 0.000 0.433 131 W N 3.147 124.628 121.300 0.303 0.000 2.316 131 W HA 0.459 5.120 4.660 0.001 0.000 0.311 131 W C -0.070 176.623 176.519 0.290 0.000 1.217 131 W CA -0.573 56.938 57.345 0.277 0.000 1.199 131 W CB 0.948 30.495 29.460 0.146 0.000 1.202 131 W HN 0.110 nan 8.180 nan 0.000 0.528 132 V N 5.042 125.205 119.914 0.416 0.000 2.555 132 V HA 0.043 4.164 4.120 0.001 0.000 0.286 132 V C 0.668 176.816 176.094 0.091 0.000 1.044 132 V CA -0.130 62.198 62.300 0.046 0.000 1.026 132 V CB 0.888 32.688 31.823 -0.039 0.000 0.981 132 V HN 0.599 nan 8.190 nan 0.000 0.480 133 V N 1.463 121.366 119.914 -0.019 0.000 3.398 133 V HA 0.625 4.745 4.120 0.001 0.000 0.298 133 V C 0.706 176.777 176.094 -0.038 0.000 1.496 133 V CA 0.504 62.810 62.300 0.010 0.000 1.044 133 V CB 0.542 32.391 31.823 0.044 0.000 0.880 133 V HN 0.813 nan 8.190 nan 0.000 0.443 134 A N 1.983 124.743 122.820 -0.101 0.000 3.159 134 A HA 0.721 5.041 4.320 0.001 0.000 0.330 134 A C -1.415 176.129 177.584 -0.066 0.000 1.032 134 A CA -0.917 51.075 52.037 -0.076 0.000 0.841 134 A CB 0.417 19.349 19.000 -0.114 0.000 1.093 134 A HN 0.312 nan 8.150 nan 0.000 0.478 135 P HA -0.017 nan 4.420 nan 0.000 0.234 135 P C 1.104 178.393 177.300 -0.018 0.000 1.167 135 P CA 1.360 64.442 63.100 -0.030 0.000 0.763 135 P CB 0.223 31.922 31.700 -0.001 0.000 0.835 136 G N -1.579 107.215 108.800 -0.009 0.000 3.126 136 G HA2 -0.038 3.922 3.960 0.001 0.000 0.224 136 G HA3 -0.038 3.922 3.960 0.001 0.000 0.224 136 G C 0.374 175.260 174.900 -0.023 0.000 1.142 136 G CA -0.014 45.078 45.100 -0.013 0.000 0.759 136 G HN 0.297 nan 8.290 nan 0.000 0.550 137 H N 1.097 120.096 119.070 -0.119 0.000 2.582 137 H HA 0.170 4.726 4.556 0.001 0.000 0.345 137 H C -1.520 173.714 175.328 -0.157 0.000 1.104 137 H CA -1.424 54.528 56.048 -0.160 0.000 1.390 137 H CB 2.309 31.912 29.762 -0.265 0.000 1.461 137 H HN -0.095 nan 8.280 nan 0.000 0.551 138 P HA -0.135 nan 4.420 nan 0.000 0.217 138 P C 1.617 178.919 177.300 0.005 0.000 1.148 138 P CA 1.126 64.181 63.100 -0.075 0.000 0.828 138 P CB 0.185 31.859 31.700 -0.043 0.000 0.783 139 I N -0.901 119.702 120.570 0.054 0.000 2.454 139 I HA -0.149 4.022 4.170 0.001 0.000 0.254 139 I C 1.609 177.649 176.117 -0.128 0.000 1.156 139 I CA 1.273 62.456 61.300 -0.194 0.000 1.433 139 I CB -0.356 37.255 38.000 -0.649 0.000 1.082 139 I HN -0.081 nan 8.210 nan 0.000 0.432 140 V N -1.949 117.907 119.914 -0.096 0.000 3.342 140 V HA 0.185 4.305 4.120 0.001 0.000 0.322 140 V C 0.766 176.856 176.094 -0.006 0.000 1.370 140 V CA -0.473 61.788 62.300 -0.065 0.000 1.170 140 V CB -0.741 30.980 31.823 -0.169 0.000 1.101 140 V HN 0.270 nan 8.190 nan 0.000 0.442 141 E N 1.575 121.780 120.200 0.008 0.000 2.480 141 E HA 0.330 4.680 4.350 0.001 0.000 0.258 141 E C 1.388 178.014 176.600 0.043 0.000 0.984 141 E CA 0.988 57.403 56.400 0.024 0.000 0.930 141 E CB 0.058 29.778 29.700 0.034 0.000 0.936 141 E HN 0.880 nan 8.360 nan 0.000 0.466 142 G N 4.346 113.168 108.800 0.037 0.000 2.162 142 G HA2 -0.216 3.744 3.960 0.001 0.000 0.260 142 G HA3 -0.216 3.744 3.960 0.001 0.000 0.260 142 G C 0.106 175.037 174.900 0.050 0.000 0.976 142 G CA 0.253 45.380 45.100 0.045 0.000 0.655 142 G HN 0.478 nan 8.290 nan 0.000 0.533 143 I N 1.053 121.653 120.570 0.050 0.000 2.525 143 I HA 0.604 4.774 4.170 0.001 0.000 0.301 143 I C 1.363 177.495 176.117 0.025 0.000 0.992 143 I CA -0.123 61.216 61.300 0.064 0.000 1.162 143 I CB 0.956 39.033 38.000 0.129 0.000 1.332 143 I HN 0.105 nan 8.210 nan 0.000 0.458 144 G N 5.241 114.034 108.800 -0.013 0.000 2.494 144 G HA2 0.341 4.301 3.960 0.001 0.000 0.270 144 G HA3 0.341 4.301 3.960 0.001 0.000 0.270 144 G C -1.534 173.332 174.900 -0.056 0.000 1.423 144 G CA -0.410 44.647 45.100 -0.073 0.000 1.055 144 G HN 0.480 nan 8.290 nan 0.000 0.536 145 P HA 0.030 nan 4.420 nan 0.000 0.221 145 P C -0.483 176.888 177.300 0.118 0.000 1.150 145 P CA 1.242 64.384 63.100 0.069 0.000 0.800 145 P CB -0.097 31.699 31.700 0.159 0.000 0.787 146 Y N -2.938 117.281 120.300 -0.135 0.000 2.638 146 Y HA 0.652 5.203 4.550 0.001 0.000 0.335 146 Y C -1.024 174.781 175.900 -0.158 0.000 1.155 146 Y CA -1.838 56.103 58.100 -0.266 0.000 1.046 146 Y CB 0.469 38.389 38.460 -0.900 0.000 1.303 146 Y HN -0.369 nan 8.280 nan 0.000 0.460 147 I N 2.036 122.633 120.570 0.044 0.000 2.404 147 I HA 0.373 4.544 4.170 0.001 0.000 0.293 147 I C -0.732 175.348 176.117 -0.062 0.000 0.992 147 I CA -0.665 60.605 61.300 -0.050 0.000 1.149 147 I CB 1.961 39.877 38.000 -0.140 0.000 1.315 147 I HN 0.711 nan 8.210 nan 0.000 0.446 148 E N 7.009 127.193 120.200 -0.028 0.000 2.158 148 E HA 0.576 4.926 4.350 0.001 0.000 0.271 148 E C -1.550 174.994 176.600 -0.094 0.000 0.911 148 E CA -0.638 55.737 56.400 -0.041 0.000 0.767 148 E CB 1.465 31.202 29.700 0.061 0.000 1.120 148 E HN 0.493 nan 8.360 nan 0.000 0.405 149 L N 4.367 125.505 121.223 -0.142 0.000 2.325 149 L HA 0.311 4.651 4.340 0.001 0.000 0.281 149 L C 1.010 177.822 176.870 -0.097 0.000 1.004 149 L CA -0.781 53.974 54.840 -0.141 0.000 0.823 149 L CB 1.661 43.581 42.059 -0.231 0.000 1.236 149 L HN 0.577 nan 8.230 nan 0.000 0.415 150 E N 1.511 121.671 120.200 -0.066 0.000 2.208 150 E HA -0.041 4.309 4.350 0.001 0.000 0.193 150 E C -0.093 176.429 176.600 -0.130 0.000 0.988 150 E CA 1.004 57.365 56.400 -0.063 0.000 0.828 150 E CB 0.293 29.973 29.700 -0.033 0.000 0.763 150 E HN 0.584 nan 8.360 nan 0.000 0.478 151 Q N -0.028 119.621 119.800 -0.252 0.000 2.271 151 Q HA 0.363 4.704 4.340 0.001 0.000 0.268 151 Q C -0.586 174.958 176.000 -0.760 0.000 1.021 151 Q CA -0.379 55.114 55.803 -0.517 0.000 0.802 151 Q CB 2.669 31.029 28.738 -0.630 0.000 1.282 151 Q HN -0.123 nan 8.270 nan 0.000 0.431 152 E N 1.184 120.996 120.200 -0.646 0.000 2.445 152 E HA 0.180 4.531 4.350 0.001 0.000 0.279 152 E C -1.561 174.924 176.600 -0.192 0.000 1.018 152 E CA -0.598 55.543 56.400 -0.432 0.000 0.816 152 E CB 2.283 31.872 29.700 -0.184 0.000 1.356 152 E HN 0.617 nan 8.360 nan 0.000 0.462 153 E N 1.795 121.949 120.200 -0.077 0.000 2.259 153 E HA 0.123 4.474 4.350 0.001 0.000 0.281 153 E C -0.100 176.288 176.600 -0.354 0.000 1.037 153 E CA -0.428 55.848 56.400 -0.206 0.000 0.854 153 E CB 0.652 30.083 29.700 -0.448 0.000 1.051 153 E HN 0.251 nan 8.360 nan 0.000 0.409 154 M N 5.512 124.831 119.600 -0.468 0.000 2.246 154 M HA 0.078 4.558 4.480 0.001 0.000 0.350 154 M C -1.710 174.253 176.300 -0.562 0.000 1.406 154 M CA 0.171 54.850 55.300 -1.036 0.000 1.089 154 M CB -0.115 31.963 32.600 -0.870 0.000 1.782 154 M HN 0.499 nan 8.290 nan 0.000 0.457 155 Y N 2.628 122.340 120.300 -0.979 0.000 2.446 155 Y HA 0.768 5.318 4.550 0.001 0.000 0.338 155 Y C 0.710 176.236 175.900 -0.624 0.000 1.055 155 Y CA -1.557 56.036 58.100 -0.844 0.000 1.101 155 Y CB 1.744 39.299 38.460 -1.509 0.000 1.221 155 Y HN 0.767 nan 8.280 nan 0.000 0.460 156 G N 1.417 110.199 108.800 -0.030 0.000 2.619 156 G HA2 0.452 4.412 3.960 0.001 0.000 0.296 156 G HA3 0.452 4.412 3.960 0.001 0.000 0.296 156 G C -1.104 174.019 174.900 0.370 0.000 1.334 156 G CA -0.850 44.397 45.100 0.244 0.000 0.934 156 G HN 0.341 nan 8.290 nan 0.000 0.476 157 E N -0.047 120.354 120.200 0.334 0.000 2.383 157 E HA 0.138 4.488 4.350 0.001 0.000 0.264 157 E C -0.865 175.882 176.600 0.244 0.000 1.050 157 E CA -0.264 56.279 56.400 0.238 0.000 0.896 157 E CB 1.632 31.455 29.700 0.205 0.000 0.982 157 E HN 0.282 nan 8.360 nan 0.000 0.424 158 F N 3.531 123.542 119.950 0.101 0.000 2.438 158 F HA 0.176 4.704 4.527 0.001 0.000 0.356 158 F C -0.525 175.378 175.800 0.172 0.000 1.099 158 F CA -0.816 57.246 58.000 0.105 0.000 1.185 158 F CB 0.290 39.328 39.000 0.063 0.000 1.115 158 F HN 0.192 nan 8.300 nan 0.000 0.526 159 F N 6.681 126.219 119.950 -0.687 0.000 2.404 159 F HA 0.232 4.759 4.527 0.001 0.000 0.358 159 F C -0.071 175.045 175.800 -1.140 0.000 1.120 159 F CA -1.536 56.062 58.000 -0.669 0.000 1.144 159 F CB 0.191 38.813 39.000 -0.630 0.000 1.133 159 F HN 0.454 nan 8.300 nan 0.000 0.495 160 D N 7.697 127.666 120.400 -0.718 0.000 2.558 160 D HA 0.201 4.842 4.640 0.001 0.000 0.221 160 D C -0.397 175.543 176.300 -0.600 0.000 1.143 160 D CA 0.036 53.647 54.000 -0.649 0.000 1.010 160 D CB -0.681 40.039 40.800 -0.133 0.000 1.068 160 D HN 0.479 nan 8.370 nan 0.000 0.511 161 I N -1.382 118.736 120.570 -0.753 0.000 2.740 161 I HA 0.689 4.859 4.170 0.001 0.000 0.303 161 I C -2.423 173.539 176.117 -0.258 0.000 1.044 161 I CA -2.729 58.201 61.300 -0.616 0.000 1.064 161 I CB 1.699 39.198 38.000 -0.835 0.000 1.249 161 I HN -0.136 nan 8.210 nan 0.000 0.433 162 P HA 0.019 nan 4.420 nan 0.000 0.268 162 P C -0.612 176.753 177.300 0.109 0.000 1.208 162 P CA -0.076 63.013 63.100 -0.017 0.000 0.777 162 P CB 0.433 32.116 31.700 -0.028 0.000 0.875 163 E N 3.005 123.266 120.200 0.102 0.000 2.480 163 E HA 0.032 4.383 4.350 0.001 0.000 0.258 163 E C -1.910 174.761 176.600 0.119 0.000 0.984 163 E CA -1.412 55.045 56.400 0.096 0.000 0.930 163 E CB -0.186 29.556 29.700 0.069 0.000 0.936 163 E HN 0.262 nan 8.360 nan 0.000 0.466 164 P HA 0.000 nan 4.420 nan 0.000 0.269 164 P C -0.218 176.994 177.300 -0.147 0.000 1.215 164 P CA -0.230 62.693 63.100 -0.297 0.000 0.780 164 P CB 0.610 32.081 31.700 -0.383 0.000 0.898 165 D N 0.448 120.752 120.400 -0.160 0.000 2.116 165 D HA -0.131 4.509 4.640 0.001 0.000 0.193 165 D C 0.202 176.483 176.300 -0.033 0.000 0.998 165 D CA 1.684 55.671 54.000 -0.022 0.000 0.836 165 D CB 0.136 40.969 40.800 0.055 0.000 0.951 165 D HN 0.531 nan 8.370 nan 0.000 0.449 166 E N -1.218 118.924 120.200 -0.096 0.000 2.331 166 E HA 0.337 4.687 4.350 0.001 0.000 0.275 166 E C -1.120 175.405 176.600 -0.124 0.000 0.895 166 E CA -0.428 55.922 56.400 -0.083 0.000 0.753 166 E CB 2.322 31.980 29.700 -0.069 0.000 1.216 166 E HN -0.192 nan 8.360 nan 0.000 0.434 167 T N 3.264 117.776 114.554 -0.071 0.000 2.744 167 T HA 0.228 4.579 4.350 0.001 0.000 0.291 167 T C 1.015 175.682 174.700 -0.055 0.000 0.957 167 T CA -0.427 61.660 62.100 -0.022 0.000 1.002 167 T CB 0.458 69.339 68.868 0.021 0.000 0.919 167 T HN 0.316 nan 8.240 nan 0.000 0.468 168 I N 1.520 122.062 120.570 -0.046 0.000 2.810 168 I HA 0.286 4.456 4.170 0.001 0.000 0.262 168 I C 0.219 176.172 176.117 -0.274 0.000 1.131 168 I CA 0.698 61.861 61.300 -0.229 0.000 1.453 168 I CB -0.286 37.540 38.000 -0.291 0.000 1.161 168 I HN 0.462 nan 8.210 nan 0.000 0.444 169 F N 0.555 120.601 119.950 0.160 0.000 2.563 169 F HA 0.588 5.116 4.527 0.001 0.000 0.316 169 F C -0.072 175.858 175.800 0.218 0.000 1.076 169 F CA -0.694 57.435 58.000 0.215 0.000 0.921 169 F CB 2.038 41.210 39.000 0.287 0.000 1.209 169 F HN -0.307 nan 8.300 nan 0.000 0.462 170 I N 1.611 122.445 120.570 0.441 0.000 2.466 170 I HA 0.316 4.487 4.170 0.001 0.000 0.289 170 I C -0.674 175.671 176.117 0.380 0.000 1.026 170 I CA -0.472 61.038 61.300 0.350 0.000 1.078 170 I CB 2.101 40.254 38.000 0.254 0.000 1.249 170 I HN 0.442 nan 8.210 nan 0.000 0.429 171 S N 4.596 120.471 115.700 0.292 0.000 2.554 171 S HA 0.320 4.790 4.470 0.001 0.000 0.278 171 S C -1.102 173.569 174.600 0.118 0.000 1.242 171 S CA -0.431 57.825 58.200 0.093 0.000 1.051 171 S CB 0.949 64.027 63.200 -0.203 0.000 0.986 171 S HN 0.526 nan 8.310 nan 0.000 0.502 172 W N 4.147 125.376 121.300 -0.119 0.000 2.433 172 W HA 0.649 5.310 4.660 0.001 0.000 0.315 172 W C -1.834 174.487 176.519 -0.329 0.000 1.087 172 W CA -0.761 56.544 57.345 -0.067 0.000 1.205 172 W CB 0.512 30.035 29.460 0.105 0.000 1.288 172 W HN 0.460 nan 8.180 nan 0.000 0.504 173 F N 4.211 123.904 119.950 -0.429 0.000 2.508 173 F HA 0.195 4.723 4.527 0.001 0.000 0.325 173 F C 1.577 176.726 175.800 -1.086 0.000 1.090 173 F CA -0.822 56.892 58.000 -0.477 0.000 0.945 173 F CB 1.925 40.755 39.000 -0.282 0.000 1.156 173 F HN 0.556 nan 8.300 nan 0.000 0.463 174 E N 1.961 121.858 120.200 -0.505 0.000 2.097 174 E HA -0.190 4.160 4.350 0.001 0.000 0.196 174 E C 2.004 178.403 176.600 -0.335 0.000 1.000 174 E CA 1.600 57.737 56.400 -0.438 0.000 0.804 174 E CB -0.171 29.520 29.700 -0.014 0.000 0.740 174 E HN 0.929 nan 8.360 nan 0.000 0.454 175 G N -1.174 107.494 108.800 -0.220 0.000 2.776 175 G HA2 0.080 4.040 3.960 0.001 0.000 0.209 175 G HA3 0.080 4.040 3.960 0.001 0.000 0.209 175 G C 0.989 175.785 174.900 -0.174 0.000 1.145 175 G CA 0.522 45.524 45.100 -0.163 0.000 0.791 175 G HN 0.550 nan 8.290 nan 0.000 0.530 176 G N -0.892 107.750 108.800 -0.264 0.000 2.255 176 G HA2 -0.160 3.800 3.960 0.001 0.000 0.196 176 G HA3 -0.160 3.800 3.960 0.001 0.000 0.196 176 G C 0.076 174.898 174.900 -0.130 0.000 0.998 176 G CA 0.046 45.032 45.100 -0.190 0.000 0.656 176 G HN 0.510 nan 8.290 nan 0.000 0.490 177 E N -0.230 119.917 120.200 -0.089 0.000 2.254 177 E HA 0.727 5.078 4.350 0.001 0.000 0.261 177 E C 0.516 177.208 176.600 0.153 0.000 1.051 177 E CA -0.100 56.324 56.400 0.040 0.000 0.902 177 E CB 2.389 32.110 29.700 0.034 0.000 1.168 177 E HN 1.010 nan 8.360 nan 0.000 0.423 178 V N -1.812 118.244 119.914 0.237 0.000 3.141 178 V HA 0.794 4.914 4.120 0.001 0.000 0.312 178 V C -1.168 175.202 176.094 0.459 0.000 1.157 178 V CA -0.871 61.615 62.300 0.310 0.000 1.041 178 V CB 1.720 33.668 31.823 0.209 0.000 1.071 178 V HN 0.579 nan 8.190 nan 0.000 0.441 179 F N 0.490 120.589 119.950 0.248 0.000 2.635 179 F HA 0.611 5.138 4.527 0.001 0.000 0.314 179 F C -0.068 175.867 175.800 0.225 0.000 1.119 179 F CA -0.765 57.373 58.000 0.230 0.000 1.000 179 F CB 2.145 41.327 39.000 0.303 0.000 1.278 179 F HN 0.575 nan 8.300 nan 0.000 0.446 180 R N 3.224 123.576 120.500 -0.246 0.000 2.609 180 R HA 0.232 4.573 4.340 0.001 0.000 0.271 180 R C 0.522 176.932 176.300 0.183 0.000 1.403 180 R CA 0.028 56.130 56.100 0.003 0.000 1.138 180 R CB 0.286 30.578 30.300 -0.014 0.000 1.142 180 R HN 0.579 nan 8.270 nan 0.000 0.559 181 S N 0.666 116.635 115.700 0.448 0.000 2.528 181 S HA 0.076 4.546 4.470 0.001 0.000 0.219 181 S C 0.820 175.726 174.600 0.509 0.000 0.985 181 S CA 0.265 58.807 58.200 0.569 0.000 0.914 181 S CB 0.793 64.220 63.200 0.378 0.000 0.776 181 S HN 0.708 nan 8.310 nan 0.000 0.526 182 G N 0.295 109.427 108.800 0.554 0.000 2.739 182 G HA2 0.519 4.480 3.960 0.001 0.000 0.291 182 G HA3 0.519 4.480 3.960 0.001 0.000 0.291 182 G C -1.116 174.034 174.900 0.416 0.000 1.478 182 G CA -0.309 45.113 45.100 0.537 0.000 1.062 182 G HN 0.249 nan 8.290 nan 0.000 0.532 183 C N 1.852 121.339 119.300 0.312 0.000 2.482 183 C HA 0.841 5.301 4.460 0.001 0.000 0.317 183 C C 0.533 175.549 174.990 0.043 0.000 1.197 183 C CA -0.730 58.348 59.018 0.100 0.000 1.432 183 C CB 1.168 29.004 27.740 0.160 0.000 2.062 183 C HN 0.979 nan 8.230 nan 0.000 0.471 184 T N 0.015 114.456 114.554 -0.187 0.000 2.929 184 T HA 0.875 5.225 4.350 0.001 0.000 0.284 184 T C -0.871 173.569 174.700 -0.434 0.000 1.014 184 T CA -0.299 61.774 62.100 -0.046 0.000 1.051 184 T CB 0.942 69.816 68.868 0.009 0.000 1.028 184 T HN 0.462 nan 8.240 nan 0.000 0.485 185 F N -0.820 119.359 119.950 0.382 0.000 2.631 185 F HA 0.579 5.106 4.527 0.001 0.000 0.308 185 F C 0.037 175.998 175.800 0.269 0.000 1.097 185 F CA -1.033 57.128 58.000 0.268 0.000 0.952 185 F CB 2.515 41.640 39.000 0.208 0.000 1.307 185 F HN 0.570 nan 8.300 nan 0.000 0.450 186 T N 2.574 117.346 114.554 0.362 0.000 2.824 186 T HA 0.583 4.933 4.350 0.001 0.000 0.282 186 T C -0.775 174.027 174.700 0.170 0.000 0.993 186 T CA -0.928 61.311 62.100 0.231 0.000 0.967 186 T CB 1.254 70.220 68.868 0.163 0.000 0.960 186 T HN 0.321 nan 8.240 nan 0.000 0.441 187 R N 2.165 122.733 120.500 0.114 0.000 2.483 187 R HA 0.611 4.952 4.340 0.001 0.000 0.303 187 R C 0.833 177.144 176.300 0.019 0.000 0.987 187 R CA -0.230 55.901 56.100 0.052 0.000 0.881 187 R CB 1.332 31.643 30.300 0.018 0.000 1.177 187 R HN 1.004 nan 8.270 nan 0.000 0.451 188 G N 3.342 112.157 108.800 0.026 0.000 2.591 188 G HA2 -0.409 3.551 3.960 0.001 0.000 0.298 188 G HA3 -0.409 3.551 3.960 0.001 0.000 0.298 188 G C 0.547 175.467 174.900 0.034 0.000 1.195 188 G CA 0.459 45.581 45.100 0.038 0.000 0.989 188 G HN 0.571 nan 8.290 nan 0.000 0.551 189 K N 1.470 121.880 120.400 0.017 0.000 2.426 189 K HA 0.280 4.600 4.320 0.001 0.000 0.193 189 K C 1.389 177.981 176.600 -0.013 0.000 1.028 189 K CA 0.471 56.758 56.287 -0.000 0.000 1.047 189 K CB 0.311 32.805 32.500 -0.011 0.000 0.821 189 K HN 0.640 nan 8.250 nan 0.000 0.513 190 G N 1.408 110.209 108.800 0.000 0.000 2.395 190 G HA2 0.207 4.167 3.960 0.001 0.000 0.283 190 G HA3 0.207 4.167 3.960 0.001 0.000 0.283 190 G C -0.825 174.093 174.900 0.029 0.000 1.178 190 G CA -0.444 44.659 45.100 0.004 0.000 0.837 190 G HN 0.015 nan 8.290 nan 0.000 0.518 191 K N 1.217 121.611 120.400 -0.011 0.000 2.206 191 K HA 0.513 4.834 4.320 0.001 0.000 0.264 191 K C -0.707 176.031 176.600 0.230 0.000 0.967 191 K CA -0.378 55.903 56.287 -0.009 0.000 0.844 191 K CB 2.162 34.353 32.500 -0.515 0.000 1.099 191 K HN 0.342 nan 8.250 nan 0.000 0.441 192 I N 2.523 123.389 120.570 0.495 0.000 2.569 192 I HA 0.399 4.570 4.170 0.001 0.000 0.296 192 I C -1.103 175.528 176.117 0.857 0.000 1.028 192 I CA -0.993 60.673 61.300 0.610 0.000 1.082 192 I CB 1.404 39.750 38.000 0.577 0.000 1.264 192 I HN 0.454 nan 8.210 nan 0.000 0.429 193 F N 6.673 126.956 119.950 0.555 0.000 2.536 193 F HA 0.437 4.965 4.527 0.001 0.000 0.322 193 F C -1.429 174.616 175.800 0.408 0.000 1.144 193 F CA -1.018 57.229 58.000 0.412 0.000 0.924 193 F CB 1.170 40.322 39.000 0.252 0.000 1.181 193 F HN 0.327 nan 8.300 nan 0.000 0.438 194 Y N 7.538 127.831 120.300 -0.011 0.000 2.326 194 Y HA 0.560 5.110 4.550 0.001 0.000 0.337 194 Y C -1.908 173.704 175.900 -0.480 0.000 1.023 194 Y CA -1.081 56.938 58.100 -0.135 0.000 1.143 194 Y CB 0.734 39.310 38.460 0.193 0.000 1.183 194 Y HN 0.496 nan 8.280 nan 0.000 0.485 195 F N 7.496 126.584 119.950 -1.437 0.000 2.507 195 F HA 0.462 4.989 4.527 0.001 0.000 0.328 195 F C 0.678 176.008 175.800 -0.783 0.000 1.136 195 F CA -1.456 55.973 58.000 -0.951 0.000 0.930 195 F CB 1.277 39.929 39.000 -0.580 0.000 1.166 195 F HN 0.692 nan 8.300 nan 0.000 0.436 196 R N 4.002 124.136 120.500 -0.610 0.000 2.075 196 R HA 0.086 4.426 4.340 0.001 0.000 0.232 196 R C -1.617 174.457 176.300 -0.376 0.000 1.126 196 R CA 0.502 56.395 56.100 -0.344 0.000 0.963 196 R CB -0.878 29.396 30.300 -0.043 0.000 0.858 196 R HN 0.360 nan 8.270 nan 0.000 0.435 197 P HA 0.091 nan 4.420 nan 0.000 0.268 197 P C -0.469 176.550 177.300 -0.469 0.000 1.204 197 P CA 0.822 63.574 63.100 -0.581 0.000 0.768 197 P CB 0.966 32.210 31.700 -0.760 0.000 0.842 198 G N 0.759 109.169 108.800 -0.651 0.000 3.442 198 G HA2 -0.090 3.870 3.960 0.001 0.000 0.224 198 G HA3 -0.090 3.870 3.960 0.001 0.000 0.224 198 G C -0.484 174.077 174.900 -0.565 0.000 0.988 198 G CA -0.486 44.206 45.100 -0.680 0.000 1.133 198 G HN 0.566 nan 8.290 nan 0.000 0.659 199 H N 1.813 120.354 119.070 -0.882 0.000 2.815 199 H HA 0.264 4.821 4.556 0.001 0.000 0.350 199 H C 2.032 177.265 175.328 -0.158 0.000 1.080 199 H CA 0.833 56.612 56.048 -0.448 0.000 1.433 199 H CB 1.190 30.846 29.762 -0.176 0.000 1.432 199 H HN 0.342 nan 8.280 nan 0.000 0.592 200 E N 1.983 121.895 120.200 -0.480 0.000 2.204 200 E HA -0.166 4.184 4.350 0.001 0.000 0.195 200 E C 1.144 177.607 176.600 -0.229 0.000 0.990 200 E CA 1.529 57.728 56.400 -0.336 0.000 0.821 200 E CB -0.414 29.018 29.700 -0.447 0.000 0.750 200 E HN 0.702 nan 8.360 nan 0.000 0.477 201 T N -2.313 111.979 114.554 -0.436 0.000 3.129 201 T HA 0.090 4.440 4.350 0.001 0.000 0.251 201 T C -0.052 174.359 174.700 -0.481 0.000 1.117 201 T CA -0.227 61.609 62.100 -0.440 0.000 1.034 201 T CB -0.412 68.151 68.868 -0.509 0.000 0.968 201 T HN 0.036 nan 8.240 nan 0.000 0.526 202 Y N 0.757 121.069 120.300 0.021 0.000 2.499 202 Y HA 0.492 5.043 4.550 0.001 0.000 0.347 202 Y C -2.443 173.435 175.900 -0.037 0.000 0.987 202 Y CA -3.379 54.710 58.100 -0.019 0.000 1.044 202 Y CB 1.635 40.077 38.460 -0.029 0.000 1.245 202 Y HN -0.180 nan 8.280 nan 0.000 0.461 203 P HA 0.030 nan 4.420 nan 0.000 0.254 203 P C 0.516 177.885 177.300 0.116 0.000 1.631 203 P CA 0.367 63.514 63.100 0.077 0.000 0.861 203 P CB -0.305 31.448 31.700 0.088 0.000 1.663 204 T N -0.646 113.910 114.554 0.004 0.000 2.759 204 T HA -0.168 4.182 4.350 0.001 0.000 0.269 204 T C 0.862 175.467 174.700 -0.158 0.000 1.042 204 T CA 1.589 63.588 62.100 -0.169 0.000 1.140 204 T CB -0.670 67.939 68.868 -0.431 0.000 0.864 204 T HN 0.208 nan 8.240 nan 0.000 0.455 205 Y N 0.584 120.916 120.300 0.054 0.000 2.502 205 Y HA 0.111 4.661 4.550 0.001 0.000 0.295 205 Y C 1.890 177.679 175.900 -0.185 0.000 1.193 205 Y CA -0.403 57.649 58.100 -0.080 0.000 1.295 205 Y CB -0.485 37.868 38.460 -0.179 0.000 1.059 205 Y HN 0.425 nan 8.280 nan 0.000 0.514 206 H N -2.135 117.049 119.070 0.190 0.000 2.586 206 H HA 0.062 4.618 4.556 0.001 0.000 0.273 206 H C 0.258 175.624 175.328 0.064 0.000 0.997 206 H CA 0.084 56.190 56.048 0.097 0.000 1.177 206 H CB 0.177 29.956 29.762 0.029 0.000 1.471 206 H HN 0.211 nan 8.280 nan 0.000 0.538 207 H N 3.829 122.947 119.070 0.081 0.000 2.742 207 H HA 0.043 4.599 4.556 0.001 0.000 0.302 207 H C -1.567 173.766 175.328 0.008 0.000 1.069 207 H CA -1.972 54.096 56.048 0.032 0.000 1.446 207 H CB 1.713 31.471 29.762 -0.006 0.000 1.462 207 H HN 0.067 nan 8.280 nan 0.000 0.499 208 P HA -0.146 nan 4.420 nan 0.000 0.216 208 P C 0.822 178.206 177.300 0.139 0.000 1.150 208 P CA 0.976 64.101 63.100 0.042 0.000 0.837 208 P CB 0.625 32.331 31.700 0.010 0.000 0.786 209 D N -0.525 120.081 120.400 0.343 0.000 2.144 209 D HA -0.083 4.558 4.640 0.001 0.000 0.200 209 D C 2.132 178.546 176.300 0.191 0.000 0.978 209 D CA 0.728 54.886 54.000 0.262 0.000 0.833 209 D CB -0.752 40.210 40.800 0.271 0.000 0.961 209 D HN -0.021 nan 8.370 nan 0.000 0.470 210 V N 0.942 120.983 119.914 0.211 0.000 2.295 210 V HA -0.208 3.912 4.120 0.001 0.000 0.246 210 V C 2.587 178.783 176.094 0.170 0.000 1.049 210 V CA 1.193 63.627 62.300 0.223 0.000 1.024 210 V CB -0.415 31.493 31.823 0.142 0.000 0.648 210 V HN 0.199 nan 8.190 nan 0.000 0.447 211 L N -0.316 120.887 121.223 -0.034 0.000 2.093 211 L HA -0.144 4.197 4.340 0.001 0.000 0.208 211 L C 2.561 179.265 176.870 -0.277 0.000 1.085 211 L CA 1.365 55.974 54.840 -0.385 0.000 0.755 211 L CB -0.532 40.886 42.059 -1.068 0.000 0.904 211 L HN 0.276 nan 8.230 nan 0.000 0.435 212 K N 0.368 120.728 120.400 -0.066 0.000 2.057 212 K HA -0.131 4.189 4.320 0.001 0.000 0.207 212 K C 1.842 178.515 176.600 0.121 0.000 1.049 212 K CA 1.504 57.883 56.287 0.154 0.000 0.931 212 K CB -0.469 32.133 32.500 0.170 0.000 0.714 212 K HN 0.027 nan 8.250 nan 0.000 0.440 213 V N 1.032 120.983 119.914 0.063 0.000 2.295 213 V HA -0.240 3.880 4.120 0.001 0.000 0.246 213 V C 2.288 178.350 176.094 -0.053 0.000 1.049 213 V CA 2.009 64.285 62.300 -0.041 0.000 1.024 213 V CB -0.386 31.305 31.823 -0.221 0.000 0.648 213 V HN 0.300 nan 8.190 nan 0.000 0.447 214 I N 0.431 121.013 120.570 0.020 0.000 2.163 214 I HA -0.301 3.869 4.170 0.001 0.000 0.243 214 I C 2.701 178.857 176.117 0.064 0.000 1.085 214 I CA 1.692 63.039 61.300 0.079 0.000 1.347 214 I CB -0.669 37.387 38.000 0.094 0.000 1.044 214 I HN 0.314 nan 8.210 nan 0.000 0.408 215 A N 1.050 123.945 122.820 0.124 0.000 1.883 215 A HA -0.242 4.078 4.320 0.001 0.000 0.217 215 A C 2.048 179.770 177.584 0.230 0.000 1.186 215 A CA 2.149 54.297 52.037 0.184 0.000 0.624 215 A CB -0.763 18.513 19.000 0.461 0.000 0.822 215 A HN 0.435 nan 8.150 nan 0.000 0.444 216 N N 0.409 119.219 118.700 0.183 0.000 2.149 216 N HA -0.112 4.629 4.740 0.001 0.000 0.188 216 N C 1.779 177.374 175.510 0.141 0.000 1.019 216 N CA 1.595 54.736 53.050 0.153 0.000 0.857 216 N CB -0.560 37.966 38.487 0.064 0.000 0.997 216 N HN 0.505 nan 8.380 nan 0.000 0.426 217 A N 0.431 123.285 122.820 0.056 0.000 1.929 217 A HA -0.005 4.315 4.320 0.001 0.000 0.216 217 A C 2.463 180.214 177.584 0.279 0.000 1.176 217 A CA 0.872 52.960 52.037 0.085 0.000 0.628 217 A CB -0.551 18.434 19.000 -0.024 0.000 0.816 217 A HN 0.090 nan 8.150 nan 0.000 0.444 218 V N 0.121 120.127 119.914 0.153 0.000 2.295 218 V HA -0.259 3.862 4.120 0.001 0.000 0.246 218 V C 2.628 178.861 176.094 0.233 0.000 1.049 218 V CA 2.299 64.650 62.300 0.084 0.000 1.024 218 V CB -0.807 30.823 31.823 -0.321 0.000 0.648 218 V HN 0.665 nan 8.190 nan 0.000 0.447 219 R N -1.111 119.602 120.500 0.355 0.000 2.073 219 R HA -0.259 4.082 4.340 0.001 0.000 0.234 219 R C 2.193 178.645 176.300 0.253 0.000 1.134 219 R CA 2.352 58.667 56.100 0.358 0.000 0.952 219 R CB -0.453 30.052 30.300 0.342 0.000 0.850 219 R HN 0.659 nan 8.270 nan 0.000 0.433 220 W N 0.587 121.938 121.300 0.085 0.000 2.358 220 W HA -0.132 4.529 4.660 0.001 0.000 0.303 220 W C 1.669 178.231 176.519 0.070 0.000 1.208 220 W CA 1.864 59.239 57.345 0.050 0.000 1.274 220 W CB -0.203 29.274 29.460 0.029 0.000 1.138 220 W HN 0.171 nan 8.180 nan 0.000 0.515 221 A N 0.384 123.202 122.820 -0.004 0.000 2.251 221 A HA 0.482 4.802 4.320 0.001 0.000 0.209 221 A C 1.186 178.686 177.584 -0.141 0.000 1.187 221 A CA 0.448 52.339 52.037 -0.244 0.000 0.823 221 A CB -1.198 17.877 19.000 0.124 0.000 0.846 221 A HN 0.258 nan 8.150 nan 0.000 0.486 222 A N 1.715 124.505 122.820 -0.051 0.000 2.477 222 A HA 0.515 4.836 4.320 0.001 0.000 0.246 222 A C -2.200 175.347 177.584 -0.061 0.000 1.078 222 A CA -1.094 50.941 52.037 -0.004 0.000 0.770 222 A CB -0.209 18.828 19.000 0.061 0.000 1.011 222 A HN 0.294 nan 8.150 nan 0.000 0.494 223 P HA 0.214 nan 4.420 nan 0.000 0.275 223 P C 0.543 177.820 177.300 -0.038 0.000 1.228 223 P CA 0.009 63.081 63.100 -0.047 0.000 0.786 223 P CB 1.114 32.802 31.700 -0.020 0.000 0.927 224 V N -1.956 117.930 119.914 -0.047 0.000 3.502 224 V HA 0.387 4.508 4.120 0.001 0.000 0.288 224 V C 0.459 176.537 176.094 -0.027 0.000 1.461 224 V CA 0.404 62.684 62.300 -0.033 0.000 1.029 224 V CB -0.408 31.394 31.823 -0.036 0.000 0.843 224 V HN 0.293 nan 8.190 nan 0.000 0.438 225 N N 1.886 120.568 118.700 -0.030 0.000 2.599 225 N HA 0.327 5.067 4.740 0.001 0.000 0.309 225 N C -0.233 175.262 175.510 -0.025 0.000 1.743 225 N CA -0.176 52.858 53.050 -0.027 0.000 0.918 225 N CB 0.479 38.947 38.487 -0.031 0.000 1.339 225 N HN 0.279 nan 8.380 nan 0.000 0.493 226 R N 0.380 120.869 120.500 -0.018 0.000 2.438 226 R HA 0.527 4.867 4.340 0.001 0.000 0.287 226 R C 0.634 176.926 176.300 -0.012 0.000 1.077 226 R CA 0.485 56.577 56.100 -0.013 0.000 1.034 226 R CB 0.500 30.797 30.300 -0.003 0.000 0.993 226 R HN 0.492 nan 8.270 nan 0.000 0.459 227 G N 2.361 111.154 108.800 -0.012 0.000 2.270 227 G HA2 -0.148 3.812 3.960 0.001 0.000 0.268 227 G HA3 -0.148 3.812 3.960 0.001 0.000 0.268 227 G C -1.328 173.560 174.900 -0.020 0.000 1.312 227 G CA -0.823 44.271 45.100 -0.011 0.000 1.050 227 G HN 0.520 nan 8.290 nan 0.000 0.474 228 E N 0.218 120.403 120.200 -0.025 0.000 2.290 228 E HA 0.389 4.739 4.350 0.001 0.000 0.277 228 E C 0.298 176.833 176.600 -0.108 0.000 1.035 228 E CA -0.498 55.877 56.400 -0.040 0.000 0.873 228 E CB 0.487 30.173 29.700 -0.024 0.000 1.029 228 E HN 0.307 nan 8.360 nan 0.000 0.419 229 I N 3.893 124.348 120.570 -0.191 0.000 2.532 229 I HA 0.077 4.247 4.170 0.001 0.000 0.292 229 I C 0.111 175.893 176.117 -0.558 0.000 1.014 229 I CA -0.439 60.621 61.300 -0.401 0.000 1.340 229 I CB 1.395 39.049 38.000 -0.577 0.000 1.422 229 I HN 0.278 nan 8.210 nan 0.000 0.528 230 V N 6.977 126.606 119.914 -0.475 0.000 2.455 230 V HA 0.191 4.312 4.120 0.001 0.000 0.273 230 V C -0.019 175.770 176.094 -0.508 0.000 1.045 230 V CA 0.046 62.130 62.300 -0.360 0.000 0.976 230 V CB 0.114 31.832 31.823 -0.174 0.000 0.993 230 V HN 0.379 nan 8.190 nan 0.000 0.475 231 F N 1.893 121.843 119.950 0.001 0.000 2.661 231 F HA 0.950 5.477 4.527 0.000 0.000 0.347 231 F C 0.843 176.644 175.800 0.002 0.000 1.086 231 F CA 0.127 58.128 58.000 0.001 0.000 1.016 231 F CB 1.430 40.431 39.000 0.001 0.000 1.368 231 F HN 0.835 nan 8.300 nan 0.000 0.505 232 G N 0.654 109.594 108.800 0.234 0.000 2.548 232 G HA2 -0.198 3.763 3.960 0.001 0.000 0.208 232 G HA3 -0.198 3.763 3.960 0.001 0.000 0.208 232 G C -1.000 173.946 174.900 0.077 0.000 1.308 232 G CA -0.750 44.421 45.100 0.118 0.000 0.924 232 G HN 0.893 nan 8.290 nan 0.000 0.540 233 N N -0.263 118.468 118.700 0.051 0.000 2.497 233 N HA 0.444 5.185 4.740 0.001 0.000 0.271 233 N C 0.147 175.675 175.510 0.030 0.000 1.142 233 N CA 0.291 53.363 53.050 0.036 0.000 0.965 233 N CB 0.833 39.336 38.487 0.026 0.000 1.077 233 N HN 1.274 nan 8.380 nan 0.000 0.462 234 V N 0.328 120.258 119.914 0.025 0.000 2.925 234 V HA 0.515 4.635 4.120 0.001 0.000 0.311 234 V C -0.488 175.614 176.094 0.013 0.000 1.104 234 V CA -1.170 61.141 62.300 0.018 0.000 0.954 234 V CB 1.698 33.532 31.823 0.017 0.000 1.022 234 V HN 0.515 nan 8.190 nan 0.000 0.427 235 K N 3.116 123.521 120.400 0.009 0.000 2.202 235 K HA 0.476 4.797 4.320 0.001 0.000 0.264 235 K C -2.303 174.301 176.600 0.006 0.000 1.010 235 K CA -1.287 55.005 56.287 0.007 0.000 0.940 235 K CB 0.593 33.096 32.500 0.005 0.000 0.983 235 K HN 0.715 nan 8.250 nan 0.000 0.475 236 P HA 0.045 nan 4.420 nan 0.000 0.271 236 P C 0.044 177.346 177.300 0.003 0.000 1.218 236 P CA -0.019 63.084 63.100 0.005 0.000 0.780 236 P CB 0.681 32.384 31.700 0.005 0.000 0.901 237 L N -0.061 121.164 121.223 0.003 0.000 2.477 237 L HA 0.124 4.464 4.340 0.001 0.000 0.220 237 L C 1.021 177.893 176.870 0.002 0.000 1.106 237 L CA 0.677 55.518 54.840 0.002 0.000 0.851 237 L CB -0.168 41.892 42.059 0.001 0.000 0.994 237 L HN 0.355 nan 8.230 nan 0.000 0.462 238 E N -0.284 119.917 120.200 0.003 0.000 2.312 238 E HA 0.415 4.765 4.350 0.001 0.000 0.267 238 E C -2.375 174.227 176.600 0.003 0.000 0.894 238 E CA -2.292 54.109 56.400 0.003 0.000 0.773 238 E CB 0.937 30.639 29.700 0.003 0.000 1.241 238 E HN -0.220 nan 8.360 nan 0.000 0.432 239 P HA 0.150 nan 4.420 nan 0.000 0.265 239 P C -0.457 176.845 177.300 0.003 0.000 1.193 239 P CA 0.341 63.443 63.100 0.003 0.000 0.765 239 P CB 0.351 32.052 31.700 0.002 0.000 0.823 240 I N 2.692 123.264 120.570 0.003 0.000 2.354 240 I HA 0.239 4.409 4.170 0.001 0.000 0.292 240 I C 0.794 176.913 176.117 0.003 0.000 0.989 240 I CA -0.922 60.380 61.300 0.003 0.000 1.188 240 I CB 1.297 39.299 38.000 0.004 0.000 1.342 240 I HN 0.186 nan 8.210 nan 0.000 0.457 241 K N 5.562 125.963 120.400 0.003 0.000 2.379 241 K HA 0.465 4.786 4.320 0.001 0.000 0.284 241 K C -0.036 176.565 176.600 0.002 0.000 1.044 241 K CA -0.218 56.070 56.287 0.002 0.000 0.974 241 K CB 0.935 33.436 32.500 0.002 0.000 0.962 241 K HN 0.756 nan 8.250 nan 0.000 0.474 242 A N 0.000 122.821 122.820 0.002 0.000 2.254 242 A HA 0.000 4.320 4.320 0.001 0.000 0.244 242 A CA 0.000 52.038 52.037 0.002 0.000 0.836 242 A CB 0.000 19.001 19.000 0.002 0.000 0.831 242 A HN 0.000 nan 8.150 nan 0.000 0.486