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 1at9_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQITGRPEWI WLALGTALMG LGTLYFLVKG MGVSDPDAKK FYAITTLVPA DATA SEQUENCE IAFTMYLSML LGYGLTMVPF GGEQNPIYWA RYADWLFTTP LLLLDLALLV DATA SEQUENCE DADQGTILAL VGADGIMIGT GLVGALTKVY SYRFVWWAIS TAAMLYILYV DATA SEQUENCE LFFGFTSKAE SMRPEVASTF KVLRNVTVVL WSAYPVVWLI GSEGAGIVPL DATA SEQUENCE NIETLLFMVL DVSAKVGFGL ILLRSRAIFG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.561 177.584 -0.038 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 2 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 3 Q N 0.670 120.445 119.800 -0.042 0.000 2.052 3 Q HA 0.394 4.781 4.340 0.078 0.000 0.250 3 Q C -1.165 174.796 176.000 -0.066 0.000 0.851 3 Q CA 0.174 55.949 55.803 -0.046 0.000 1.029 3 Q CB -0.117 28.615 28.738 -0.011 0.000 1.274 3 Q HN 0.670 nan 8.270 nan 0.000 0.411 4 I N 0.959 121.455 120.570 -0.122 0.000 2.546 4 I HA 0.119 4.336 4.170 0.078 0.000 0.275 4 I C 0.796 176.641 176.117 -0.454 0.000 1.032 4 I CA 0.441 61.625 61.300 -0.192 0.000 2.040 4 I CB -0.071 37.818 38.000 -0.185 0.000 1.464 4 I HN 0.315 nan 8.210 nan 0.000 0.865 5 T N -0.539 113.857 114.554 -0.264 0.000 2.580 5 T HA 0.322 4.719 4.350 0.078 0.000 0.139 5 T C 1.654 176.334 174.700 -0.033 0.000 0.763 5 T CA 0.653 62.582 62.100 -0.284 0.000 0.761 5 T CB -0.637 68.076 68.868 -0.258 0.000 2.468 5 T HN 0.298 nan 8.240 nan 0.000 0.343 6 G N 3.145 111.938 108.800 -0.013 0.000 3.575 6 G HA2 -0.380 3.627 3.960 0.078 0.000 0.292 6 G HA3 -0.380 3.627 3.960 0.078 0.000 0.292 6 G C 0.330 175.299 174.900 0.114 0.000 1.114 6 G CA 1.424 46.553 45.100 0.048 0.000 1.087 6 G HN 1.003 nan 8.290 nan 0.000 1.261 7 R N 2.072 122.659 120.500 0.145 0.000 2.770 7 R HA 0.131 4.518 4.340 0.078 0.000 0.361 7 R C -1.447 175.018 176.300 0.274 0.000 0.860 7 R CA -0.365 55.860 56.100 0.207 0.000 1.071 7 R CB 0.164 30.612 30.300 0.246 0.000 0.907 7 R HN 0.314 nan 8.270 nan 0.000 0.403 8 P HA -0.252 nan 4.420 nan 0.000 0.217 8 P C 0.518 178.027 177.300 0.349 0.000 1.158 8 P CA 1.371 64.646 63.100 0.291 0.000 0.887 8 P CB 0.215 32.068 31.700 0.255 0.000 0.792 9 E N -1.611 118.828 120.200 0.398 0.000 2.253 9 E HA -0.264 4.133 4.350 0.078 0.000 0.202 9 E C 1.583 178.413 176.600 0.383 0.000 1.014 9 E CA 1.323 58.036 56.400 0.521 0.000 0.823 9 E CB -1.301 28.598 29.700 0.331 0.000 0.736 9 E HN 0.440 nan 8.360 nan 0.000 0.478 10 W N 1.614 123.025 121.300 0.184 0.000 2.280 10 W HA -0.350 4.356 4.660 0.077 0.000 0.332 10 W C 1.973 178.491 176.519 -0.001 0.000 1.300 10 W CA 2.154 59.563 57.345 0.106 0.000 1.274 10 W CB -0.916 28.577 29.460 0.056 0.000 1.141 10 W HN 0.164 nan 8.180 nan 0.000 0.474 11 I N -0.113 119.689 120.570 -1.279 0.000 2.185 11 I HA -0.370 3.847 4.170 0.078 0.000 0.246 11 I C 2.174 177.677 176.117 -1.024 0.000 1.088 11 I CA 2.715 62.943 61.300 -1.788 0.000 1.347 11 I CB -0.516 36.572 38.000 -1.520 0.000 1.041 11 I HN 0.265 nan 8.210 nan 0.000 0.415 12 W N -0.244 120.858 121.300 -0.330 0.000 2.379 12 W HA -0.182 4.524 4.660 0.077 0.000 0.307 12 W C 2.351 178.783 176.519 -0.144 0.000 1.200 12 W CA -0.218 57.027 57.345 -0.167 0.000 1.297 12 W CB -0.787 28.647 29.460 -0.044 0.000 1.140 12 W HN 0.068 nan 8.180 nan 0.000 0.507 13 L N 1.033 122.347 121.223 0.151 0.000 1.955 13 L HA -0.216 4.171 4.340 0.078 0.000 0.213 13 L C 2.578 179.391 176.870 -0.096 0.000 1.072 13 L CA 2.359 57.289 54.840 0.149 0.000 0.755 13 L CB -2.093 40.162 42.059 0.328 0.000 0.888 13 L HN 0.112 nan 8.230 nan 0.000 0.432 14 A N -0.850 121.902 122.820 -0.114 0.000 1.958 14 A HA -0.259 4.108 4.320 0.078 0.000 0.221 14 A C 2.443 179.925 177.584 -0.170 0.000 1.178 14 A CA 2.065 54.039 52.037 -0.104 0.000 0.642 14 A CB -0.820 18.088 19.000 -0.153 0.000 0.816 14 A HN 0.419 nan 8.150 nan 0.000 0.453 15 L N -0.958 120.125 121.223 -0.233 0.000 1.976 15 L HA -0.112 4.275 4.340 0.078 0.000 0.209 15 L C 2.849 179.605 176.870 -0.189 0.000 1.071 15 L CA 1.463 56.197 54.840 -0.177 0.000 0.746 15 L CB -0.765 41.219 42.059 -0.125 0.000 0.890 15 L HN 0.459 nan 8.230 nan 0.000 0.432 16 G N -1.323 107.289 108.800 -0.314 0.000 2.507 16 G HA2 -0.297 3.710 3.960 0.078 0.000 0.221 16 G HA3 -0.297 3.710 3.960 0.078 0.000 0.221 16 G C 1.431 176.032 174.900 -0.499 0.000 1.119 16 G CA 1.486 46.266 45.100 -0.533 0.000 0.751 16 G HN 0.433 nan 8.290 nan 0.000 0.574 17 T N 1.810 116.110 114.554 -0.423 0.000 2.614 17 T HA 0.035 4.432 4.350 0.078 0.000 0.263 17 T C 2.816 177.522 174.700 0.010 0.000 1.055 17 T CA 1.692 63.744 62.100 -0.081 0.000 1.162 17 T CB -0.744 68.150 68.868 0.044 0.000 0.863 17 T HN 0.377 nan 8.240 nan 0.000 0.414 18 A N 1.592 124.395 122.820 -0.027 0.000 1.948 18 A HA -0.080 4.287 4.320 0.078 0.000 0.220 18 A C 2.388 179.951 177.584 -0.035 0.000 1.177 18 A CA 1.601 53.620 52.037 -0.030 0.000 0.636 18 A CB -1.111 17.865 19.000 -0.039 0.000 0.815 18 A HN 0.512 nan 8.150 nan 0.000 0.449 19 L N -1.369 119.836 121.223 -0.031 0.000 2.017 19 L HA -0.213 4.174 4.340 0.078 0.000 0.208 19 L C 2.899 179.793 176.870 0.040 0.000 1.073 19 L CA 1.280 56.120 54.840 -0.000 0.000 0.745 19 L CB -0.651 41.414 42.059 0.010 0.000 0.894 19 L HN 0.300 nan 8.230 nan 0.000 0.432 20 M N 0.137 119.785 119.600 0.081 0.000 2.065 20 M HA -0.132 4.395 4.480 0.078 0.000 0.259 20 M C 2.492 178.848 176.300 0.092 0.000 1.071 20 M CA 2.166 57.567 55.300 0.169 0.000 1.109 20 M CB -1.900 30.878 32.600 0.296 0.000 1.313 20 M HN 0.378 nan 8.290 nan 0.000 0.408 21 G N 0.335 109.120 108.800 -0.024 0.000 2.491 21 G HA2 -0.214 3.793 3.960 0.078 0.000 0.218 21 G HA3 -0.214 3.793 3.960 0.078 0.000 0.218 21 G C 1.575 176.359 174.900 -0.193 0.000 1.180 21 G CA 0.855 45.782 45.100 -0.289 0.000 0.774 21 G HN 0.326 nan 8.290 nan 0.000 0.562 22 L N 1.409 122.550 121.223 -0.136 0.000 2.079 22 L HA 0.047 4.434 4.340 0.078 0.000 0.210 22 L C 3.069 179.839 176.870 -0.167 0.000 1.081 22 L CA 1.862 56.623 54.840 -0.132 0.000 0.752 22 L CB -0.775 41.222 42.059 -0.102 0.000 0.896 22 L HN 0.274 nan 8.230 nan 0.000 0.433 23 G N -2.030 106.684 108.800 -0.144 0.000 2.484 23 G HA2 -0.356 3.651 3.960 0.078 0.000 0.215 23 G HA3 -0.356 3.651 3.960 0.078 0.000 0.215 23 G C 1.646 176.193 174.900 -0.589 0.000 1.219 23 G CA 1.313 46.203 45.100 -0.349 0.000 0.791 23 G HN 0.394 nan 8.290 nan 0.000 0.550 24 T N 0.407 114.966 114.554 0.008 0.000 2.778 24 T HA -0.120 4.277 4.350 0.078 0.000 0.269 24 T C 2.481 177.197 174.700 0.027 0.000 1.050 24 T CA 1.654 63.879 62.100 0.208 0.000 1.137 24 T CB -0.256 68.721 68.868 0.181 0.000 0.860 24 T HN 0.171 nan 8.240 nan 0.000 0.468 25 L N -0.727 120.439 121.223 -0.094 0.000 2.027 25 L HA 0.009 4.396 4.340 0.078 0.000 0.206 25 L C 2.519 179.370 176.870 -0.032 0.000 1.074 25 L CA 1.743 56.543 54.840 -0.066 0.000 0.745 25 L CB -0.735 41.267 42.059 -0.094 0.000 0.898 25 L HN 0.283 nan 8.230 nan 0.000 0.433 26 Y N 0.559 120.661 120.300 -0.329 0.000 2.114 26 Y HA -0.271 4.326 4.550 0.079 0.000 0.284 26 Y C 2.383 178.194 175.900 -0.149 0.000 1.143 26 Y CA 1.144 59.068 58.100 -0.293 0.000 1.135 26 Y CB -0.850 37.362 38.460 -0.413 0.000 0.980 26 Y HN 0.046 nan 8.280 nan 0.000 0.499 27 F N -0.137 119.793 119.950 -0.034 0.000 2.120 27 F HA -0.247 4.327 4.527 0.078 0.000 0.300 27 F C 2.591 178.396 175.800 0.009 0.000 1.095 27 F CA 1.192 59.162 58.000 -0.051 0.000 1.249 27 F CB -1.690 37.345 39.000 0.059 0.000 0.995 27 F HN 0.063 nan 8.300 nan 0.000 0.480 28 L N -0.254 121.071 121.223 0.170 0.000 2.021 28 L HA -0.288 4.099 4.340 0.078 0.000 0.215 28 L C 2.386 179.258 176.870 0.003 0.000 1.074 28 L CA 1.273 56.162 54.840 0.081 0.000 0.760 28 L CB -0.551 41.542 42.059 0.056 0.000 0.889 28 L HN 0.020 nan 8.230 nan 0.000 0.433 29 V N -1.132 118.799 119.914 0.027 0.000 2.244 29 V HA -0.262 3.905 4.120 0.078 0.000 0.244 29 V C 2.494 178.553 176.094 -0.058 0.000 1.042 29 V CA 1.501 63.812 62.300 0.018 0.000 1.006 29 V CB -0.727 31.171 31.823 0.124 0.000 0.641 29 V HN 0.343 nan 8.190 nan 0.000 0.446 30 K N 0.882 121.248 120.400 -0.058 0.000 2.144 30 K HA -0.223 4.144 4.320 0.078 0.000 0.209 30 K C 2.165 178.490 176.600 -0.459 0.000 1.047 30 K CA 1.866 58.101 56.287 -0.087 0.000 0.927 30 K CB -1.255 31.288 32.500 0.072 0.000 0.716 30 K HN 0.603 nan 8.250 nan 0.000 0.454 31 G N 0.824 109.112 108.800 -0.852 0.000 2.402 31 G HA2 -0.166 3.841 3.960 0.078 0.000 0.216 31 G HA3 -0.166 3.841 3.960 0.078 0.000 0.216 31 G C 0.798 175.376 174.900 -0.536 0.000 1.162 31 G CA -0.055 44.262 45.100 -1.305 0.000 0.777 31 G HN 0.256 nan 8.290 nan 0.000 0.539 32 M N 1.373 120.800 119.600 -0.288 0.000 2.187 32 M HA -0.005 4.522 4.480 0.078 0.000 0.448 32 M C 1.211 177.436 176.300 -0.126 0.000 1.308 32 M CA 1.053 56.262 55.300 -0.151 0.000 0.727 32 M CB -0.479 32.068 32.600 -0.089 0.000 1.947 32 M HN 0.445 nan 8.290 nan 0.000 0.535 33 G N 4.071 112.819 108.800 -0.086 0.000 2.527 33 G HA2 0.017 4.024 3.960 0.078 0.000 0.183 33 G HA3 0.017 4.024 3.960 0.078 0.000 0.183 33 G C -0.558 174.310 174.900 -0.054 0.000 0.167 33 G CA 0.015 45.082 45.100 -0.055 0.000 1.085 33 G HN 1.439 nan 8.290 nan 0.000 0.502 34 V N -0.651 119.238 119.914 -0.040 0.000 2.852 34 V HA 0.768 4.935 4.120 0.078 0.000 0.300 34 V C 0.701 176.795 176.094 -0.000 0.000 1.205 34 V CA 0.012 62.299 62.300 -0.021 0.000 0.940 34 V CB 1.191 32.995 31.823 -0.031 0.000 1.047 34 V HN 1.707 nan 8.190 nan 0.000 0.429 35 S N -0.187 115.522 115.700 0.016 0.000 2.727 35 S HA -0.035 4.482 4.470 0.078 0.000 0.226 35 S C 0.719 175.335 174.600 0.027 0.000 0.963 35 S CA 0.852 59.069 58.200 0.028 0.000 0.950 35 S CB -0.568 62.658 63.200 0.044 0.000 0.779 35 S HN 0.839 nan 8.310 nan 0.000 0.532 36 D N 2.656 123.057 120.400 0.002 0.000 2.378 36 D HA 0.047 4.734 4.640 0.078 0.000 0.222 36 D C -1.014 175.260 176.300 -0.044 0.000 0.980 36 D CA -0.450 53.517 54.000 -0.054 0.000 0.907 36 D CB -1.430 39.352 40.800 -0.029 0.000 0.899 36 D HN 0.315 nan 8.370 nan 0.000 0.527 37 P HA -0.252 nan 4.420 nan 0.000 0.235 37 P C 0.934 178.256 177.300 0.037 0.000 1.143 37 P CA 1.567 64.683 63.100 0.027 0.000 0.925 37 P CB 0.060 31.779 31.700 0.032 0.000 0.765 38 D N -1.223 119.187 120.400 0.016 0.000 2.077 38 D HA -0.105 4.582 4.640 0.078 0.000 0.196 38 D C 2.081 178.481 176.300 0.167 0.000 0.986 38 D CA 1.762 55.808 54.000 0.077 0.000 0.829 38 D CB -1.024 39.813 40.800 0.062 0.000 0.983 38 D HN 0.156 nan 8.370 nan 0.000 0.453 39 A N 1.299 124.072 122.820 -0.079 0.000 1.877 39 A HA -0.213 4.154 4.320 0.078 0.000 0.216 39 A C 2.065 179.785 177.584 0.226 0.000 1.186 39 A CA 1.865 53.901 52.037 -0.002 0.000 0.620 39 A CB -0.644 18.173 19.000 -0.306 0.000 0.822 39 A HN 0.144 nan 8.150 nan 0.000 0.443 40 K N -0.120 120.378 120.400 0.163 0.000 2.107 40 K HA -0.297 4.070 4.320 0.078 0.000 0.211 40 K C 2.125 178.834 176.600 0.181 0.000 1.049 40 K CA 2.210 58.609 56.287 0.187 0.000 0.927 40 K CB -0.211 32.333 32.500 0.074 0.000 0.714 40 K HN 0.488 nan 8.250 nan 0.000 0.452 41 K N -0.296 120.178 120.400 0.122 0.000 1.991 41 K HA -0.170 4.197 4.320 0.078 0.000 0.212 41 K C 2.015 178.625 176.600 0.018 0.000 1.049 41 K CA 2.115 58.414 56.287 0.020 0.000 0.932 41 K CB -0.275 32.174 32.500 -0.086 0.000 0.717 41 K HN 0.047 nan 8.250 nan 0.000 0.441 42 F N -0.079 119.863 119.950 -0.013 0.000 2.065 42 F HA -0.274 4.302 4.527 0.081 0.000 0.298 42 F C 2.246 178.026 175.800 -0.033 0.000 1.112 42 F CA 1.555 59.526 58.000 -0.048 0.000 1.212 42 F CB -0.850 38.073 39.000 -0.127 0.000 0.975 42 F HN 0.114 nan 8.300 nan 0.000 0.476 43 Y N 0.097 120.487 120.300 0.151 0.000 2.014 43 Y HA -0.340 4.256 4.550 0.077 0.000 0.272 43 Y C 2.582 178.505 175.900 0.040 0.000 1.164 43 Y CA 1.397 59.534 58.100 0.062 0.000 1.114 43 Y CB -1.290 37.193 38.460 0.038 0.000 0.961 43 Y HN 0.039 nan 8.280 nan 0.000 0.489 44 A N 0.166 123.120 122.820 0.223 0.000 1.903 44 A HA -0.260 4.107 4.320 0.078 0.000 0.219 44 A C 2.344 179.981 177.584 0.087 0.000 1.191 44 A CA 2.267 54.377 52.037 0.122 0.000 0.638 44 A CB -1.262 17.782 19.000 0.073 0.000 0.823 44 A HN 0.528 nan 8.150 nan 0.000 0.451 45 I N -0.209 120.395 120.570 0.057 0.000 2.076 45 I HA -0.305 3.912 4.170 0.078 0.000 0.237 45 I C 2.808 178.940 176.117 0.026 0.000 1.059 45 I CA 2.104 63.417 61.300 0.023 0.000 1.317 45 I CB -1.114 36.877 38.000 -0.016 0.000 1.037 45 I HN 0.468 nan 8.210 nan 0.000 0.398 46 T N -0.082 114.480 114.554 0.013 0.000 2.580 46 T HA -0.260 4.137 4.350 0.078 0.000 0.265 46 T C 1.889 176.578 174.700 -0.018 0.000 1.063 46 T CA 2.483 64.544 62.100 -0.065 0.000 1.170 46 T CB -1.469 67.287 68.868 -0.187 0.000 0.863 46 T HN 0.541 nan 8.240 nan 0.000 0.418 47 T N 2.317 116.919 114.554 0.080 0.000 2.653 47 T HA -0.203 4.194 4.350 0.078 0.000 0.267 47 T C 1.949 176.746 174.700 0.161 0.000 1.037 47 T CA 1.482 63.700 62.100 0.196 0.000 1.159 47 T CB -1.078 67.912 68.868 0.203 0.000 0.859 47 T HN 0.241 nan 8.240 nan 0.000 0.449 48 L N 0.739 122.028 121.223 0.109 0.000 2.012 48 L HA -0.132 4.255 4.340 0.078 0.000 0.210 48 L C 2.949 179.881 176.870 0.103 0.000 1.073 48 L CA 1.525 56.422 54.840 0.095 0.000 0.748 48 L CB -0.685 41.412 42.059 0.063 0.000 0.891 48 L HN 0.256 nan 8.230 nan 0.000 0.431 49 V N 0.378 120.340 119.914 0.080 0.000 2.231 49 V HA -0.241 3.926 4.120 0.078 0.000 0.250 49 V C -0.200 175.975 176.094 0.136 0.000 1.058 49 V CA 2.339 64.687 62.300 0.080 0.000 1.022 49 V CB -2.108 29.722 31.823 0.012 0.000 0.640 49 V HN 0.385 nan 8.190 nan 0.000 0.445 50 P HA -0.076 nan 4.420 nan 0.000 0.217 50 P C 1.713 179.181 177.300 0.280 0.000 1.151 50 P CA 1.861 65.114 63.100 0.255 0.000 0.828 50 P CB -0.209 31.712 31.700 0.368 0.000 0.788 51 A N 0.269 123.242 122.820 0.255 0.000 1.869 51 A HA -0.259 4.108 4.320 0.078 0.000 0.218 51 A C 2.226 179.984 177.584 0.290 0.000 1.203 51 A CA 2.147 54.358 52.037 0.289 0.000 0.638 51 A CB -1.779 17.344 19.000 0.205 0.000 0.831 51 A HN 0.107 nan 8.150 nan 0.000 0.450 52 I N -0.393 120.280 120.570 0.172 0.000 2.091 52 I HA -0.342 3.875 4.170 0.078 0.000 0.239 52 I C 3.009 179.202 176.117 0.126 0.000 1.061 52 I CA 1.370 62.730 61.300 0.099 0.000 1.317 52 I CB -0.764 37.282 38.000 0.078 0.000 1.031 52 I HN 0.396 nan 8.210 nan 0.000 0.401 53 A N 1.073 124.008 122.820 0.192 0.000 1.997 53 A HA -0.297 4.070 4.320 0.078 0.000 0.221 53 A C 2.210 179.989 177.584 0.325 0.000 1.172 53 A CA 2.199 54.377 52.037 0.234 0.000 0.645 53 A CB -1.077 18.098 19.000 0.292 0.000 0.813 53 A HN 0.571 nan 8.150 nan 0.000 0.454 54 F N 1.453 121.521 119.950 0.198 0.000 2.060 54 F HA -0.127 4.449 4.527 0.082 0.000 0.295 54 F C 2.628 178.522 175.800 0.157 0.000 1.120 54 F CA 2.586 60.700 58.000 0.189 0.000 1.205 54 F CB -1.290 37.788 39.000 0.131 0.000 0.986 54 F HN 0.271 nan 8.300 nan 0.000 0.470 55 T N 0.908 115.018 114.554 -0.741 0.000 2.635 55 T HA -0.288 4.109 4.350 0.078 0.000 0.267 55 T C 2.041 176.533 174.700 -0.346 0.000 1.040 55 T CA 2.510 64.127 62.100 -0.806 0.000 1.156 55 T CB -0.586 68.026 68.868 -0.426 0.000 0.863 55 T HN 0.379 nan 8.240 nan 0.000 0.430 56 M N -0.342 119.157 119.600 -0.168 0.000 2.082 56 M HA -0.102 4.425 4.480 0.078 0.000 0.258 56 M C 2.353 178.597 176.300 -0.095 0.000 1.071 56 M CA 1.909 57.131 55.300 -0.130 0.000 1.103 56 M CB -1.429 31.094 32.600 -0.128 0.000 1.307 56 M HN 0.326 nan 8.290 nan 0.000 0.409 57 Y N 0.777 121.050 120.300 -0.045 0.000 2.228 57 Y HA -0.243 4.357 4.550 0.083 0.000 0.285 57 Y C 2.430 178.335 175.900 0.009 0.000 1.178 57 Y CA 1.236 59.349 58.100 0.022 0.000 1.202 57 Y CB -0.595 37.932 38.460 0.111 0.000 0.974 57 Y HN 0.125 nan 8.280 nan 0.000 0.527 58 L N -0.546 120.741 121.223 0.107 0.000 1.988 58 L HA -0.200 4.187 4.340 0.078 0.000 0.207 58 L C 2.671 179.554 176.870 0.023 0.000 1.071 58 L CA 2.304 57.175 54.840 0.052 0.000 0.744 58 L CB -1.692 40.312 42.059 -0.091 0.000 0.893 58 L HN 0.392 nan 8.230 nan 0.000 0.433 59 S N -0.392 115.280 115.700 -0.047 0.000 2.369 59 S HA -0.343 4.174 4.470 0.078 0.000 0.225 59 S C 2.171 176.739 174.600 -0.053 0.000 1.043 59 S CA 2.199 60.376 58.200 -0.038 0.000 1.074 59 S CB -0.627 62.551 63.200 -0.036 0.000 0.962 59 S HN 0.472 nan 8.310 nan 0.000 0.433 60 M N 0.312 119.838 119.600 -0.123 0.000 2.143 60 M HA -0.145 4.382 4.480 0.078 0.000 0.258 60 M C 2.104 178.377 176.300 -0.046 0.000 1.071 60 M CA 1.908 57.088 55.300 -0.200 0.000 1.088 60 M CB -0.518 32.010 32.600 -0.120 0.000 1.360 60 M HN 0.585 nan 8.290 nan 0.000 0.404 61 L N 0.900 122.189 121.223 0.110 0.000 1.961 61 L HA -0.158 4.229 4.340 0.078 0.000 0.209 61 L C 1.780 178.731 176.870 0.134 0.000 1.075 61 L CA 1.935 56.895 54.840 0.200 0.000 0.749 61 L CB -1.185 41.016 42.059 0.238 0.000 0.890 61 L HN 0.304 nan 8.230 nan 0.000 0.433 62 L N -0.397 120.879 121.223 0.088 0.000 2.046 62 L HA 0.372 4.759 4.340 0.078 0.000 0.203 62 L C 2.369 179.261 176.870 0.036 0.000 1.111 62 L CA 1.604 56.479 54.840 0.059 0.000 0.769 62 L CB -2.049 40.037 42.059 0.045 0.000 0.914 62 L HN 0.221 nan 8.230 nan 0.000 0.448 63 G N -2.020 106.808 108.800 0.047 0.000 2.557 63 G HA2 0.003 4.010 3.960 0.078 0.000 0.213 63 G HA3 0.003 4.010 3.960 0.078 0.000 0.213 63 G C 0.002 174.994 174.900 0.154 0.000 1.221 63 G CA 0.121 45.279 45.100 0.096 0.000 0.832 63 G HN 0.087 nan 8.290 nan 0.000 0.556 64 Y N 0.313 120.574 120.300 -0.064 0.000 2.314 64 Y HA 0.433 5.025 4.550 0.070 0.000 0.334 64 Y C 1.504 177.176 175.900 -0.381 0.000 1.266 64 Y CA 0.331 58.391 58.100 -0.066 0.000 1.391 64 Y CB 1.336 39.798 38.460 0.004 0.000 1.306 64 Y HN 0.501 nan 8.280 nan 0.000 0.558 65 G N 0.994 109.355 108.800 -0.733 0.000 2.259 65 G HA2 -0.224 3.783 3.960 0.078 0.000 0.217 65 G HA3 -0.224 3.783 3.960 0.078 0.000 0.217 65 G C -0.524 173.618 174.900 -1.264 0.000 1.001 65 G CA -0.019 44.144 45.100 -1.561 0.000 0.627 65 G HN 0.741 nan 8.290 nan 0.000 0.501 66 L N 1.540 122.448 121.223 -0.524 0.000 2.346 66 L HA 0.913 5.300 4.340 0.078 0.000 0.276 66 L C 0.273 177.244 176.870 0.169 0.000 1.006 66 L CA 0.074 54.790 54.840 -0.207 0.000 0.817 66 L CB 2.059 43.904 42.059 -0.357 0.000 1.272 66 L HN 0.173 nan 8.230 nan 0.000 0.421 67 T N 2.799 117.510 114.554 0.262 0.000 2.602 67 T HA 0.536 4.933 4.350 0.078 0.000 0.235 67 T C -0.162 174.621 174.700 0.138 0.000 0.882 67 T CA -0.750 61.462 62.100 0.188 0.000 1.123 67 T CB 0.901 69.870 68.868 0.169 0.000 1.662 67 T HN 0.626 nan 8.240 nan 0.000 0.536 68 M N 1.583 121.243 119.600 0.099 0.000 4.816 68 M HA 0.238 4.765 4.480 0.078 0.000 0.560 68 M C -1.213 175.108 176.300 0.034 0.000 2.256 68 M CA -0.193 55.143 55.300 0.060 0.000 0.410 68 M CB 1.149 33.766 32.600 0.028 0.000 1.476 68 M HN 0.197 nan 8.290 nan 0.000 0.613 69 V N 3.329 123.303 119.914 0.099 0.000 2.434 69 V HA 0.124 4.291 4.120 0.078 0.000 0.281 69 V C -2.044 173.997 176.094 -0.088 0.000 1.005 69 V CA -0.576 61.816 62.300 0.152 0.000 1.089 69 V CB -0.674 31.403 31.823 0.424 0.000 0.978 69 V HN 0.327 nan 8.190 nan 0.000 0.474 70 P HA 0.574 nan 4.420 nan 0.000 0.297 70 P C -1.101 176.128 177.300 -0.118 0.000 1.331 70 P CA -0.276 62.668 63.100 -0.260 0.000 0.803 70 P CB 0.874 32.507 31.700 -0.112 0.000 0.929 71 F N -0.780 119.168 119.950 -0.002 0.000 2.662 71 F HA 0.728 5.301 4.527 0.077 0.000 0.312 71 F C 1.215 176.965 175.800 -0.084 0.000 1.113 71 F CA -0.510 57.484 58.000 -0.011 0.000 0.951 71 F CB 0.555 39.578 39.000 0.039 0.000 1.344 71 F HN 0.532 nan 8.300 nan 0.000 0.462 72 G N 0.105 108.946 108.800 0.068 0.000 2.674 72 G HA2 0.134 4.141 3.960 0.078 0.000 0.236 72 G HA3 0.134 4.141 3.960 0.078 0.000 0.236 72 G C 0.836 175.644 174.900 -0.153 0.000 1.178 72 G CA 0.311 45.277 45.100 -0.223 0.000 0.721 72 G HN 2.561 nan 8.290 nan 0.000 0.515 73 G N -0.668 108.063 108.800 -0.116 0.000 2.812 73 G HA2 0.535 4.542 3.960 0.078 0.000 0.232 73 G HA3 0.535 4.542 3.960 0.078 0.000 0.232 73 G C -0.583 174.252 174.900 -0.107 0.000 2.283 73 G CA 0.887 45.929 45.100 -0.097 0.000 0.929 73 G HN 1.346 nan 8.290 nan 0.000 0.471 74 E N -0.773 119.341 120.200 -0.143 0.000 2.310 74 E HA 0.373 4.770 4.350 0.078 0.000 0.264 74 E C -1.317 175.159 176.600 -0.207 0.000 1.309 74 E CA -0.673 55.638 56.400 -0.149 0.000 0.900 74 E CB 0.500 30.116 29.700 -0.140 0.000 1.496 74 E HN 0.051 nan 8.360 nan 0.000 0.433 75 Q N 1.630 121.328 119.800 -0.169 0.000 2.400 75 Q HA 0.405 4.792 4.340 0.078 0.000 0.255 75 Q C -1.140 174.749 176.000 -0.185 0.000 1.008 75 Q CA -0.507 55.196 55.803 -0.167 0.000 0.841 75 Q CB 1.072 29.762 28.738 -0.081 0.000 1.220 75 Q HN 0.329 nan 8.270 nan 0.000 0.474 76 N N 4.084 122.596 118.700 -0.312 0.000 2.479 76 N HA 0.346 5.133 4.740 0.078 0.000 0.285 76 N C -2.514 172.996 175.510 0.000 0.000 1.075 76 N CA -1.443 51.475 53.050 -0.221 0.000 0.967 76 N CB 1.570 39.751 38.487 -0.509 0.000 1.137 76 N HN 0.227 nan 8.380 nan 0.000 0.472 77 P HA 0.343 nan 4.420 nan 0.000 0.270 77 P C -0.627 176.870 177.300 0.328 0.000 1.551 77 P CA -0.367 62.860 63.100 0.211 0.000 1.049 77 P CB 0.406 32.230 31.700 0.206 0.000 1.397 78 I N 2.780 123.582 120.570 0.388 0.000 2.498 78 I HA 0.295 4.512 4.170 0.078 0.000 0.301 78 I C 0.117 176.578 176.117 0.574 0.000 0.984 78 I CA -1.174 60.421 61.300 0.492 0.000 1.204 78 I CB 0.607 38.920 38.000 0.523 0.000 1.362 78 I HN 0.193 nan 8.210 nan 0.000 0.471 79 Y N 5.193 125.595 120.300 0.169 0.000 2.849 79 Y HA 0.131 4.728 4.550 0.078 0.000 0.356 79 Y C 1.228 177.046 175.900 -0.136 0.000 1.236 79 Y CA -1.527 56.525 58.100 -0.080 0.000 1.508 79 Y CB -0.071 38.308 38.460 -0.135 0.000 1.619 79 Y HN 0.658 nan 8.280 nan 0.000 0.513 80 W N -0.025 121.411 121.300 0.227 0.000 2.296 80 W HA -0.331 4.372 4.660 0.071 0.000 0.296 80 W C 1.441 178.017 176.519 0.095 0.000 1.220 80 W CA 1.322 58.828 57.345 0.268 0.000 1.223 80 W CB -1.268 28.180 29.460 -0.019 0.000 1.139 80 W HN 0.419 nan 8.180 nan 0.000 0.534 81 A N 3.062 125.374 122.820 -0.847 0.000 1.915 81 A HA -0.353 4.014 4.320 0.078 0.000 0.220 81 A C 2.210 179.488 177.584 -0.510 0.000 1.198 81 A CA 3.355 54.909 52.037 -0.806 0.000 0.647 81 A CB -1.228 17.231 19.000 -0.903 0.000 0.825 81 A HN 0.585 nan 8.150 nan 0.000 0.456 82 R N -2.040 118.028 120.500 -0.719 0.000 2.105 82 R HA -0.196 4.191 4.340 0.078 0.000 0.239 82 R C 1.936 177.287 176.300 -1.581 0.000 1.135 82 R CA 1.849 57.167 56.100 -1.303 0.000 0.967 82 R CB -0.941 28.340 30.300 -1.699 0.000 0.861 82 R HN 0.533 nan 8.270 nan 0.000 0.442 83 Y N 1.664 121.397 120.300 -0.945 0.000 2.207 83 Y HA -0.190 4.403 4.550 0.072 0.000 0.287 83 Y C 2.920 178.627 175.900 -0.322 0.000 1.156 83 Y CA 1.440 59.183 58.100 -0.595 0.000 1.182 83 Y CB -0.458 37.820 38.460 -0.304 0.000 0.979 83 Y HN 0.261 nan 8.280 nan 0.000 0.521 84 A N 0.648 123.444 122.820 -0.040 0.000 1.841 84 A HA -0.237 4.130 4.320 0.078 0.000 0.214 84 A C 1.926 179.576 177.584 0.110 0.000 1.195 84 A CA 1.912 54.001 52.037 0.086 0.000 0.611 84 A CB -1.134 18.006 19.000 0.235 0.000 0.835 84 A HN 0.562 nan 8.150 nan 0.000 0.443 85 D N -1.381 119.013 120.400 -0.010 0.000 2.116 85 D HA -0.255 4.432 4.640 0.078 0.000 0.193 85 D C 1.558 177.979 176.300 0.201 0.000 0.998 85 D CA 1.749 55.798 54.000 0.082 0.000 0.836 85 D CB -0.499 40.271 40.800 -0.050 0.000 0.951 85 D HN 0.532 nan 8.370 nan 0.000 0.449 86 W N 0.521 121.780 121.300 -0.069 0.000 2.363 86 W HA 0.010 4.718 4.660 0.079 0.000 0.296 86 W C 2.235 178.716 176.519 -0.064 0.000 1.212 86 W CA 0.329 57.614 57.345 -0.100 0.000 1.260 86 W CB -1.535 27.799 29.460 -0.209 0.000 1.131 86 W HN 0.166 nan 8.180 nan 0.000 0.530 87 L N 0.338 121.624 121.223 0.105 0.000 1.956 87 L HA -0.219 4.168 4.340 0.078 0.000 0.216 87 L C 2.261 179.051 176.870 -0.134 0.000 1.073 87 L CA 2.124 56.902 54.840 -0.103 0.000 0.762 87 L CB -1.541 40.317 42.059 -0.336 0.000 0.889 87 L HN -0.119 nan 8.230 nan 0.000 0.433 88 F N 0.363 120.346 119.950 0.055 0.000 2.146 88 F HA -0.143 4.375 4.527 -0.015 0.000 0.298 88 F C 2.707 178.535 175.800 0.047 0.000 1.096 88 F CA 1.798 59.824 58.000 0.042 0.000 1.275 88 F CB -1.667 37.354 39.000 0.036 0.000 1.008 88 F HN 0.307 nan 8.300 nan 0.000 0.480 89 T N -2.105 112.605 114.554 0.259 0.000 2.665 89 T HA -0.273 4.124 4.350 0.078 0.000 0.268 89 T C 2.003 176.767 174.700 0.107 0.000 1.035 89 T CA 2.089 64.284 62.100 0.159 0.000 1.151 89 T CB -1.450 67.509 68.868 0.152 0.000 0.862 89 T HN 0.434 nan 8.240 nan 0.000 0.438 90 T N 0.818 115.446 114.554 0.124 0.000 2.674 90 T HA 0.002 4.399 4.350 0.078 0.000 0.265 90 T C -0.440 174.308 174.700 0.079 0.000 1.039 90 T CA 1.066 63.249 62.100 0.139 0.000 1.150 90 T CB -1.803 67.151 68.868 0.142 0.000 0.864 90 T HN 0.338 nan 8.240 nan 0.000 0.427 91 P HA 0.022 nan 4.420 nan 0.000 0.216 91 P C 1.786 179.108 177.300 0.036 0.000 1.150 91 P CA 0.787 63.903 63.100 0.026 0.000 0.837 91 P CB -0.291 31.418 31.700 0.015 0.000 0.786 92 L N -1.408 119.845 121.223 0.050 0.000 1.976 92 L HA -0.186 4.201 4.340 0.078 0.000 0.209 92 L C 2.554 179.421 176.870 -0.004 0.000 1.071 92 L CA 1.562 56.419 54.840 0.028 0.000 0.746 92 L CB -1.214 40.870 42.059 0.041 0.000 0.890 92 L HN -0.002 nan 8.230 nan 0.000 0.432 93 L N -0.514 120.694 121.223 -0.026 0.000 1.963 93 L HA -0.317 4.070 4.340 0.078 0.000 0.220 93 L C 2.676 179.530 176.870 -0.027 0.000 1.076 93 L CA 1.331 56.098 54.840 -0.121 0.000 0.772 93 L CB -0.517 41.449 42.059 -0.155 0.000 0.892 93 L HN 0.317 nan 8.230 nan 0.000 0.435 94 L N -0.381 120.875 121.223 0.054 0.000 2.137 94 L HA -0.295 4.092 4.340 0.078 0.000 0.213 94 L C 2.488 179.397 176.870 0.066 0.000 1.085 94 L CA 1.767 56.658 54.840 0.086 0.000 0.760 94 L CB -0.978 41.117 42.059 0.059 0.000 0.893 94 L HN 0.375 nan 8.230 nan 0.000 0.434 95 L N -0.785 120.457 121.223 0.032 0.000 2.056 95 L HA -0.237 4.150 4.340 0.078 0.000 0.207 95 L C 2.328 179.185 176.870 -0.023 0.000 1.078 95 L CA 1.312 56.153 54.840 0.002 0.000 0.749 95 L CB -0.240 41.810 42.059 -0.015 0.000 0.901 95 L HN 0.266 nan 8.230 nan 0.000 0.433 96 D N -0.013 120.391 120.400 0.007 0.000 2.104 96 D HA -0.201 4.486 4.640 0.078 0.000 0.194 96 D C 2.243 178.654 176.300 0.185 0.000 0.994 96 D CA 1.461 55.503 54.000 0.071 0.000 0.830 96 D CB -0.030 40.871 40.800 0.168 0.000 0.959 96 D HN 0.244 nan 8.370 nan 0.000 0.452 97 L N 0.695 122.034 121.223 0.194 0.000 1.976 97 L HA -0.153 4.234 4.340 0.078 0.000 0.209 97 L C 2.790 179.648 176.870 -0.019 0.000 1.071 97 L CA 1.629 56.568 54.840 0.165 0.000 0.746 97 L CB -0.832 41.304 42.059 0.128 0.000 0.890 97 L HN -0.045 nan 8.230 nan 0.000 0.432 98 A N 0.078 122.793 122.820 -0.175 0.000 1.881 98 A HA -0.292 4.075 4.320 0.078 0.000 0.219 98 A C 2.357 179.878 177.584 -0.106 0.000 1.215 98 A CA 2.398 54.273 52.037 -0.269 0.000 0.648 98 A CB -1.146 17.826 19.000 -0.047 0.000 0.832 98 A HN 0.366 nan 8.150 nan 0.000 0.455 99 L N -1.377 119.817 121.223 -0.048 0.000 1.989 99 L HA -0.198 4.189 4.340 0.078 0.000 0.211 99 L C 2.570 179.552 176.870 0.186 0.000 1.071 99 L CA 1.670 56.492 54.840 -0.030 0.000 0.749 99 L CB -0.376 41.507 42.059 -0.293 0.000 0.890 99 L HN 0.558 nan 8.230 nan 0.000 0.431 100 L N -0.962 120.498 121.223 0.394 0.000 1.991 100 L HA -0.300 4.087 4.340 0.078 0.000 0.221 100 L C 2.388 179.384 176.870 0.210 0.000 1.079 100 L CA 2.002 57.132 54.840 0.482 0.000 0.778 100 L CB -0.525 41.772 42.059 0.397 0.000 0.893 100 L HN 0.048 nan 8.230 nan 0.000 0.437 101 V N -0.811 119.154 119.914 0.085 0.000 2.515 101 V HA -0.156 4.011 4.120 0.078 0.000 0.250 101 V C 0.343 176.403 176.094 -0.057 0.000 1.058 101 V CA 1.458 63.691 62.300 -0.111 0.000 1.064 101 V CB -0.479 31.090 31.823 -0.424 0.000 0.675 101 V HN 0.865 nan 8.190 nan 0.000 0.461 102 D N -1.212 119.184 120.400 -0.007 0.000 3.667 102 D HA -0.101 4.586 4.640 0.078 0.000 0.252 102 D C 0.048 176.362 176.300 0.024 0.000 1.035 102 D CA 0.695 54.710 54.000 0.024 0.000 1.062 102 D CB -0.893 39.931 40.800 0.040 0.000 0.948 102 D HN 0.493 nan 8.370 nan 0.000 0.418 103 A N 2.359 125.207 122.820 0.047 0.000 3.591 103 A HA 0.687 5.054 4.320 0.078 0.000 0.163 103 A C -0.100 177.534 177.584 0.084 0.000 1.876 103 A CA 0.325 52.433 52.037 0.118 0.000 1.380 103 A CB 0.514 19.671 19.000 0.262 0.000 1.777 103 A HN 0.365 nan 8.150 nan 0.000 0.720 104 D N -2.937 117.520 120.400 0.095 0.000 2.977 104 D HA 0.440 5.127 4.640 0.078 0.000 0.220 104 D C 0.155 176.490 176.300 0.058 0.000 1.267 104 D CA -0.446 53.591 54.000 0.061 0.000 0.884 104 D CB 1.663 42.492 40.800 0.049 0.000 1.667 104 D HN 0.348 nan 8.370 nan 0.000 0.536 105 Q N 1.087 120.912 119.800 0.041 0.000 2.094 105 Q HA -0.292 4.095 4.340 0.078 0.000 0.217 105 Q C 2.129 178.151 176.000 0.036 0.000 1.046 105 Q CA 2.414 58.237 55.803 0.033 0.000 0.911 105 Q CB -0.778 27.974 28.738 0.022 0.000 1.038 105 Q HN 0.698 nan 8.270 nan 0.000 0.422 106 G N -0.065 108.754 108.800 0.031 0.000 2.553 106 G HA2 -0.358 3.649 3.960 0.078 0.000 0.218 106 G HA3 -0.358 3.649 3.960 0.078 0.000 0.218 106 G C 1.459 176.380 174.900 0.035 0.000 1.195 106 G CA 2.361 47.477 45.100 0.027 0.000 0.779 106 G HN 0.549 nan 8.290 nan 0.000 0.577 107 T N 1.441 116.023 114.554 0.047 0.000 2.607 107 T HA -0.256 4.141 4.350 0.078 0.000 0.267 107 T C 2.365 177.113 174.700 0.081 0.000 1.049 107 T CA 1.509 63.641 62.100 0.052 0.000 1.162 107 T CB -0.451 68.458 68.868 0.067 0.000 0.863 107 T HN 0.316 nan 8.240 nan 0.000 0.424 108 I N 1.691 122.332 120.570 0.118 0.000 2.208 108 I HA -0.132 4.085 4.170 0.078 0.000 0.245 108 I C 2.235 178.394 176.117 0.070 0.000 1.097 108 I CA 1.715 63.091 61.300 0.127 0.000 1.363 108 I CB -0.986 37.077 38.000 0.104 0.000 1.051 108 I HN 0.225 nan 8.210 nan 0.000 0.413 109 L N 2.582 123.832 121.223 0.044 0.000 1.971 109 L HA -0.170 4.217 4.340 0.078 0.000 0.215 109 L C 2.751 179.625 176.870 0.007 0.000 1.072 109 L CA 2.871 57.723 54.840 0.020 0.000 0.758 109 L CB -1.702 40.365 42.059 0.013 0.000 0.889 109 L HN 0.351 nan 8.230 nan 0.000 0.433 110 A N -0.698 122.126 122.820 0.007 0.000 1.940 110 A HA -0.222 4.145 4.320 0.078 0.000 0.219 110 A C 2.432 180.006 177.584 -0.016 0.000 1.176 110 A CA 2.046 54.074 52.037 -0.016 0.000 0.631 110 A CB -1.007 17.993 19.000 0.000 0.000 0.814 110 A HN 0.567 nan 8.150 nan 0.000 0.446 111 L N -0.397 120.841 121.223 0.025 0.000 2.046 111 L HA -0.165 4.222 4.340 0.078 0.000 0.208 111 L C 2.501 179.370 176.870 -0.003 0.000 1.077 111 L CA 1.293 56.152 54.840 0.032 0.000 0.747 111 L CB -0.223 41.888 42.059 0.085 0.000 0.896 111 L HN 0.285 nan 8.230 nan 0.000 0.432 112 V N -0.254 119.661 119.914 0.003 0.000 2.237 112 V HA -0.249 3.918 4.120 0.078 0.000 0.245 112 V C 2.606 178.675 176.094 -0.041 0.000 1.046 112 V CA 2.043 64.335 62.300 -0.014 0.000 1.007 112 V CB -1.492 30.330 31.823 -0.002 0.000 0.638 112 V HN 0.611 nan 8.190 nan 0.000 0.445 113 G N -0.536 108.237 108.800 -0.046 0.000 2.442 113 G HA2 -0.236 3.771 3.960 0.078 0.000 0.219 113 G HA3 -0.236 3.771 3.960 0.078 0.000 0.219 113 G C 1.759 176.607 174.900 -0.086 0.000 1.141 113 G CA 1.222 46.283 45.100 -0.064 0.000 0.763 113 G HN 0.635 nan 8.290 nan 0.000 0.554 114 A N 1.480 124.242 122.820 -0.097 0.000 1.865 114 A HA -0.120 4.247 4.320 0.078 0.000 0.217 114 A C 2.120 179.639 177.584 -0.107 0.000 1.191 114 A CA 2.227 54.191 52.037 -0.122 0.000 0.623 114 A CB -0.496 18.438 19.000 -0.111 0.000 0.826 114 A HN 0.336 nan 8.150 nan 0.000 0.444 115 D N -0.267 120.073 120.400 -0.100 0.000 2.097 115 D HA -0.079 4.608 4.640 0.078 0.000 0.195 115 D C 2.100 178.341 176.300 -0.099 0.000 0.989 115 D CA 1.434 55.364 54.000 -0.116 0.000 0.827 115 D CB -1.158 39.574 40.800 -0.114 0.000 0.966 115 D HN 0.428 nan 8.370 nan 0.000 0.456 116 G N 1.509 110.254 108.800 -0.091 0.000 2.574 116 G HA2 -0.285 3.722 3.960 0.078 0.000 0.220 116 G HA3 -0.285 3.722 3.960 0.078 0.000 0.220 116 G C 1.778 176.622 174.900 -0.093 0.000 1.173 116 G CA 1.109 46.151 45.100 -0.098 0.000 0.772 116 G HN 0.332 nan 8.290 nan 0.000 0.585 117 I N 0.710 121.228 120.570 -0.087 0.000 2.315 117 I HA -0.117 4.100 4.170 0.078 0.000 0.248 117 I C 2.743 178.818 176.117 -0.071 0.000 1.117 117 I CA 1.477 62.732 61.300 -0.076 0.000 1.404 117 I CB -0.345 37.609 38.000 -0.076 0.000 1.071 117 I HN 0.358 nan 8.210 nan 0.000 0.419 118 M N 1.569 121.119 119.600 -0.084 0.000 2.084 118 M HA -0.241 4.286 4.480 0.078 0.000 0.259 118 M C 2.347 178.609 176.300 -0.065 0.000 1.072 118 M CA 2.293 57.542 55.300 -0.086 0.000 1.107 118 M CB -0.456 32.074 32.600 -0.117 0.000 1.299 118 M HN 0.215 nan 8.290 nan 0.000 0.413 119 I N 0.917 121.457 120.570 -0.051 0.000 2.163 119 I HA 0.056 4.273 4.170 0.078 0.000 0.240 119 I C 2.297 178.400 176.117 -0.023 0.000 1.081 119 I CA 2.068 63.367 61.300 -0.002 0.000 1.353 119 I CB -1.351 36.663 38.000 0.024 0.000 1.054 119 I HN 0.451 nan 8.210 nan 0.000 0.407 120 G N 0.085 108.844 108.800 -0.068 0.000 2.599 120 G HA2 -0.437 3.570 3.960 0.078 0.000 0.219 120 G HA3 -0.437 3.570 3.960 0.078 0.000 0.219 120 G C 1.654 176.478 174.900 -0.127 0.000 1.193 120 G CA 2.611 47.649 45.100 -0.104 0.000 0.778 120 G HN 0.590 nan 8.290 nan 0.000 0.589 121 T N -0.530 113.969 114.554 -0.093 0.000 2.720 121 T HA -0.019 4.378 4.350 0.078 0.000 0.268 121 T C 2.451 177.090 174.700 -0.102 0.000 1.037 121 T CA 1.933 63.982 62.100 -0.085 0.000 1.144 121 T CB -1.096 67.795 68.868 0.037 0.000 0.864 121 T HN 0.443 nan 8.240 nan 0.000 0.444 122 G N 1.983 110.749 108.800 -0.056 0.000 2.553 122 G HA2 -0.220 3.787 3.960 0.078 0.000 0.218 122 G HA3 -0.220 3.787 3.960 0.078 0.000 0.218 122 G C 1.457 176.268 174.900 -0.149 0.000 1.195 122 G CA 1.023 46.090 45.100 -0.055 0.000 0.779 122 G HN 0.514 nan 8.290 nan 0.000 0.577 123 L N 0.726 121.821 121.223 -0.214 0.000 1.978 123 L HA -0.204 4.183 4.340 0.078 0.000 0.218 123 L C 3.083 179.658 176.870 -0.493 0.000 1.075 123 L CA 2.332 56.801 54.840 -0.618 0.000 0.767 123 L CB -0.586 41.186 42.059 -0.478 0.000 0.890 123 L HN 0.217 nan 8.230 nan 0.000 0.434 124 V N 0.291 119.944 119.914 -0.434 0.000 2.313 124 V HA -0.320 3.848 4.120 0.078 0.000 0.253 124 V C 2.657 178.394 176.094 -0.596 0.000 1.070 124 V CA 2.057 64.014 62.300 -0.571 0.000 1.057 124 V CB -1.998 29.361 31.823 -0.772 0.000 0.653 124 V HN 0.696 nan 8.190 nan 0.000 0.450 125 G N -0.384 108.190 108.800 -0.378 0.000 2.433 125 G HA2 -0.172 3.835 3.960 0.078 0.000 0.216 125 G HA3 -0.172 3.835 3.960 0.078 0.000 0.216 125 G C 1.790 176.729 174.900 0.066 0.000 1.186 125 G CA 1.394 46.490 45.100 -0.006 0.000 0.779 125 G HN 0.691 nan 8.290 nan 0.000 0.543 126 A N 1.085 123.983 122.820 0.129 0.000 1.881 126 A HA -0.143 4.224 4.320 0.078 0.000 0.219 126 A C 2.443 180.067 177.584 0.065 0.000 1.215 126 A CA 1.995 54.181 52.037 0.248 0.000 0.648 126 A CB -0.714 18.330 19.000 0.074 0.000 0.832 126 A HN 0.423 nan 8.150 nan 0.000 0.455 127 L N -1.163 120.016 121.223 -0.073 0.000 2.275 127 L HA -0.110 4.277 4.340 0.078 0.000 0.215 127 L C 2.491 179.356 176.870 -0.008 0.000 1.119 127 L CA 1.333 56.150 54.840 -0.038 0.000 0.790 127 L CB -1.478 40.492 42.059 -0.149 0.000 0.919 127 L HN 0.321 nan 8.230 nan 0.000 0.443 128 T N -0.112 114.402 114.554 -0.065 0.000 2.718 128 T HA -0.231 4.166 4.350 0.078 0.000 0.266 128 T C 0.613 175.390 174.700 0.128 0.000 1.033 128 T CA 1.326 63.434 62.100 0.013 0.000 1.151 128 T CB -0.224 68.721 68.868 0.127 0.000 0.853 128 T HN 0.414 nan 8.240 nan 0.000 0.466 129 K N -1.850 118.638 120.400 0.147 0.000 1.814 129 K HA -0.147 4.220 4.320 0.078 0.000 0.820 129 K C -0.221 176.489 176.600 0.183 0.000 2.437 129 K CA 0.192 56.637 56.287 0.264 0.000 1.524 129 K CB -1.123 31.495 32.500 0.196 0.000 2.773 129 K HN 0.132 nan 8.250 nan 0.000 0.164 130 V N 0.353 120.391 119.914 0.207 0.000 5.842 130 V HA -0.273 3.894 4.120 0.078 0.000 0.251 130 V C 1.326 177.517 176.094 0.163 0.000 0.667 130 V CA 1.519 63.889 62.300 0.117 0.000 0.844 130 V CB -1.853 29.900 31.823 -0.116 0.000 0.924 130 V HN 0.867 nan 8.190 nan 0.000 0.443 131 Y N 1.743 122.030 120.300 -0.021 0.000 2.215 131 Y HA -0.311 4.286 4.550 0.078 0.000 0.282 131 Y C 2.115 177.955 175.900 -0.101 0.000 1.207 131 Y CA 2.094 60.067 58.100 -0.212 0.000 1.196 131 Y CB -1.016 37.413 38.460 -0.052 0.000 0.969 131 Y HN 0.528 nan 8.280 nan 0.000 0.528 132 S N -0.264 115.378 115.700 -0.097 0.000 2.351 132 S HA -0.206 4.311 4.470 0.078 0.000 0.220 132 S C 1.871 176.572 174.600 0.168 0.000 1.035 132 S CA 1.542 59.679 58.200 -0.105 0.000 1.031 132 S CB -0.691 62.515 63.200 0.009 0.000 0.928 132 S HN 0.600 nan 8.310 nan 0.000 0.433 133 Y N 2.277 122.597 120.300 0.033 0.000 2.207 133 Y HA -0.060 4.536 4.550 0.077 0.000 0.287 133 Y C 2.470 178.449 175.900 0.132 0.000 1.156 133 Y CA 0.863 58.984 58.100 0.036 0.000 1.182 133 Y CB -1.050 37.473 38.460 0.105 0.000 0.979 133 Y HN 0.310 nan 8.280 nan 0.000 0.521 134 R N -0.766 119.862 120.500 0.214 0.000 2.115 134 R HA -0.232 4.155 4.340 0.078 0.000 0.239 134 R C 2.138 178.529 176.300 0.151 0.000 1.133 134 R CA 2.140 58.292 56.100 0.086 0.000 0.935 134 R CB -1.065 28.984 30.300 -0.419 0.000 0.853 134 R HN 0.227 nan 8.270 nan 0.000 0.433 135 F N 0.747 120.779 119.950 0.137 0.000 2.202 135 F HA -0.197 4.378 4.527 0.080 0.000 0.301 135 F C 2.484 178.449 175.800 0.276 0.000 1.082 135 F CA 0.933 59.020 58.000 0.145 0.000 1.313 135 F CB -0.897 38.041 39.000 -0.103 0.000 1.024 135 F HN -0.182 nan 8.300 nan 0.000 0.495 136 V N -0.829 119.275 119.914 0.318 0.000 2.233 136 V HA -0.334 3.833 4.120 0.078 0.000 0.247 136 V C 2.287 178.479 176.094 0.165 0.000 1.050 136 V CA 1.751 64.132 62.300 0.134 0.000 1.010 136 V CB -0.870 30.875 31.823 -0.129 0.000 0.637 136 V HN 0.432 nan 8.190 nan 0.000 0.444 137 W N -0.987 120.425 121.300 0.186 0.000 2.350 137 W HA -0.225 4.488 4.660 0.088 0.000 0.289 137 W C 2.500 179.147 176.519 0.213 0.000 1.215 137 W CA 1.456 58.889 57.345 0.146 0.000 1.236 137 W CB -0.839 28.690 29.460 0.115 0.000 1.130 137 W HN 0.470 nan 8.180 nan 0.000 0.541 138 W N 0.956 122.491 121.300 0.391 0.000 2.321 138 W HA -0.256 4.452 4.660 0.080 0.000 0.306 138 W C 2.534 179.215 176.519 0.269 0.000 1.217 138 W CA 3.449 61.022 57.345 0.380 0.000 1.257 138 W CB -0.651 29.087 29.460 0.463 0.000 1.145 138 W HN -0.152 nan 8.180 nan 0.000 0.509 139 A N 0.228 123.323 122.820 0.458 0.000 1.865 139 A HA -0.218 4.149 4.320 0.078 0.000 0.217 139 A C 1.908 179.510 177.584 0.031 0.000 1.191 139 A CA 2.241 54.419 52.037 0.236 0.000 0.623 139 A CB -1.123 18.026 19.000 0.249 0.000 0.826 139 A HN 0.350 nan 8.150 nan 0.000 0.444 140 I N 0.996 121.604 120.570 0.063 0.000 2.091 140 I HA -0.349 3.868 4.170 0.078 0.000 0.239 140 I C 2.950 179.052 176.117 -0.025 0.000 1.061 140 I CA 2.018 63.333 61.300 0.025 0.000 1.317 140 I CB -0.502 37.545 38.000 0.078 0.000 1.031 140 I HN 0.470 nan 8.210 nan 0.000 0.401 141 S N -0.493 115.187 115.700 -0.034 0.000 2.359 141 S HA -0.340 4.177 4.470 0.078 0.000 0.222 141 S C 2.172 176.664 174.600 -0.181 0.000 1.038 141 S CA 2.127 60.266 58.200 -0.102 0.000 1.051 141 S CB -1.507 61.624 63.200 -0.116 0.000 0.944 141 S HN 0.586 nan 8.310 nan 0.000 0.433 142 T N 2.081 116.431 114.554 -0.341 0.000 2.737 142 T HA -0.147 4.250 4.350 0.078 0.000 0.269 142 T C 1.869 176.478 174.700 -0.152 0.000 1.040 142 T CA 1.995 63.896 62.100 -0.331 0.000 1.142 142 T CB -0.952 67.561 68.868 -0.591 0.000 0.861 142 T HN 0.575 nan 8.240 nan 0.000 0.456 143 A N 1.417 124.171 122.820 -0.109 0.000 1.865 143 A HA 0.163 4.530 4.320 0.078 0.000 0.217 143 A C 2.884 180.459 177.584 -0.015 0.000 1.191 143 A CA 2.427 54.441 52.037 -0.038 0.000 0.623 143 A CB -1.620 17.365 19.000 -0.025 0.000 0.826 143 A HN 0.823 nan 8.150 nan 0.000 0.444 144 A N -0.479 122.316 122.820 -0.042 0.000 1.917 144 A HA -0.223 4.144 4.320 0.078 0.000 0.219 144 A C 2.285 179.860 177.584 -0.014 0.000 1.182 144 A CA 2.605 54.619 52.037 -0.037 0.000 0.633 144 A CB -0.652 18.301 19.000 -0.080 0.000 0.819 144 A HN 0.852 nan 8.150 nan 0.000 0.448 145 M N -0.204 119.357 119.600 -0.065 0.000 2.082 145 M HA -0.152 4.375 4.480 0.078 0.000 0.258 145 M C 1.824 178.112 176.300 -0.020 0.000 1.069 145 M CA 2.062 57.307 55.300 -0.091 0.000 1.102 145 M CB -0.529 32.008 32.600 -0.105 0.000 1.336 145 M HN 0.330 nan 8.290 nan 0.000 0.404 146 L N -1.104 120.135 121.223 0.026 0.000 2.079 146 L HA -0.222 4.165 4.340 0.078 0.000 0.210 146 L C 2.538 179.459 176.870 0.085 0.000 1.081 146 L CA 1.567 56.451 54.840 0.074 0.000 0.752 146 L CB -1.053 41.044 42.059 0.063 0.000 0.896 146 L HN 0.421 nan 8.230 nan 0.000 0.433 147 Y N 0.663 120.946 120.300 -0.028 0.000 2.114 147 Y HA -0.286 4.312 4.550 0.081 0.000 0.284 147 Y C 2.493 178.402 175.900 0.015 0.000 1.143 147 Y CA 1.887 59.982 58.100 -0.007 0.000 1.135 147 Y CB -0.123 38.309 38.460 -0.048 0.000 0.980 147 Y HN 0.135 nan 8.280 nan 0.000 0.499 148 I N -0.563 120.107 120.570 0.166 0.000 2.163 148 I HA -0.330 3.887 4.170 0.078 0.000 0.243 148 I C 1.943 177.958 176.117 -0.171 0.000 1.085 148 I CA 1.825 63.127 61.300 0.003 0.000 1.347 148 I CB -0.444 37.491 38.000 -0.107 0.000 1.044 148 I HN 0.325 nan 8.210 nan 0.000 0.408 149 L N 0.247 121.375 121.223 -0.158 0.000 2.013 149 L HA -0.280 4.107 4.340 0.078 0.000 0.212 149 L C 2.772 179.053 176.870 -0.982 0.000 1.073 149 L CA 2.295 56.967 54.840 -0.281 0.000 0.753 149 L CB -1.216 40.937 42.059 0.157 0.000 0.890 149 L HN 0.463 nan 8.230 nan 0.000 0.432 150 Y N 0.724 120.657 120.300 -0.612 0.000 2.040 150 Y HA -0.303 4.293 4.550 0.077 0.000 0.275 150 Y C 2.365 177.914 175.900 -0.584 0.000 1.171 150 Y CA 2.130 59.921 58.100 -0.515 0.000 1.123 150 Y CB -0.865 37.370 38.460 -0.374 0.000 0.963 150 Y HN -0.098 nan 8.280 nan 0.000 0.493 151 V N 0.991 120.330 119.914 -0.959 0.000 2.469 151 V HA -0.322 3.845 4.120 0.078 0.000 0.251 151 V C 2.584 178.140 176.094 -0.898 0.000 1.064 151 V CA 1.932 63.624 62.300 -1.014 0.000 1.066 151 V CB -1.053 30.385 31.823 -0.643 0.000 0.667 151 V HN 0.512 nan 8.190 nan 0.000 0.461 152 L N -0.519 120.295 121.223 -0.681 0.000 1.943 152 L HA -0.168 4.219 4.340 0.078 0.000 0.215 152 L C 2.519 179.394 176.870 0.009 0.000 1.074 152 L CA 2.343 57.076 54.840 -0.178 0.000 0.759 152 L CB -0.677 41.344 42.059 -0.062 0.000 0.888 152 L HN 0.407 nan 8.230 nan 0.000 0.433 153 F N -2.132 117.894 119.950 0.126 0.000 2.053 153 F HA -0.082 4.493 4.527 0.080 0.000 0.292 153 F C 2.257 178.038 175.800 -0.032 0.000 1.125 153 F CA 0.515 58.562 58.000 0.079 0.000 1.193 153 F CB -1.518 37.454 39.000 -0.047 0.000 0.996 153 F HN -0.188 nan 8.300 nan 0.000 0.470 154 F N 1.644 121.628 119.950 0.055 0.000 2.043 154 F HA -0.082 4.492 4.527 0.077 0.000 0.297 154 F C 2.736 178.410 175.800 -0.211 0.000 1.121 154 F CA 1.820 59.773 58.000 -0.077 0.000 1.199 154 F CB -1.274 37.589 39.000 -0.229 0.000 0.968 154 F HN 0.092 nan 8.300 nan 0.000 0.478 155 G N -0.839 107.807 108.800 -0.256 0.000 2.434 155 G HA2 -0.212 3.795 3.960 0.078 0.000 0.214 155 G HA3 -0.212 3.795 3.960 0.078 0.000 0.214 155 G C 1.538 176.346 174.900 -0.155 0.000 1.202 155 G CA 0.716 45.626 45.100 -0.318 0.000 0.788 155 G HN 0.185 nan 8.290 nan 0.000 0.539 156 F N 1.643 121.558 119.950 -0.058 0.000 2.102 156 F HA -0.024 4.548 4.527 0.076 0.000 0.298 156 F C 3.156 178.833 175.800 -0.205 0.000 1.105 156 F CA 1.455 59.403 58.000 -0.087 0.000 1.239 156 F CB -1.233 37.848 39.000 0.134 0.000 0.991 156 F HN 0.051 nan 8.300 nan 0.000 0.474 157 T N -1.167 113.483 114.554 0.160 0.000 2.665 157 T HA -0.230 4.167 4.350 0.078 0.000 0.268 157 T C 2.284 176.977 174.700 -0.011 0.000 1.035 157 T CA 1.819 63.962 62.100 0.071 0.000 1.151 157 T CB -0.698 68.268 68.868 0.162 0.000 0.862 157 T HN 0.153 nan 8.240 nan 0.000 0.438 158 S N 0.083 115.790 115.700 0.013 0.000 2.465 158 S HA -0.088 4.429 4.470 0.078 0.000 0.241 158 S C 1.911 176.501 174.600 -0.017 0.000 1.000 158 S CA 1.169 59.371 58.200 0.004 0.000 0.964 158 S CB -0.099 63.113 63.200 0.020 0.000 0.763 158 S HN 0.319 nan 8.310 nan 0.000 0.512 159 K N 0.838 121.217 120.400 -0.035 0.000 2.391 159 K HA 0.436 4.803 4.320 0.078 0.000 0.197 159 K C 1.557 178.081 176.600 -0.126 0.000 1.087 159 K CA 0.749 57.006 56.287 -0.049 0.000 1.012 159 K CB -0.457 32.046 32.500 0.006 0.000 0.925 159 K HN 0.089 nan 8.250 nan 0.000 0.547 160 A N 1.267 123.955 122.820 -0.220 0.000 2.245 160 A HA -0.140 4.227 4.320 0.078 0.000 0.217 160 A C 0.741 178.210 177.584 -0.192 0.000 1.171 160 A CA 0.744 52.550 52.037 -0.385 0.000 0.688 160 A CB -0.658 18.035 19.000 -0.511 0.000 0.781 160 A HN 0.364 nan 8.150 nan 0.000 0.479 161 E N 1.125 121.260 120.200 -0.108 0.000 2.480 161 E HA 0.210 4.607 4.350 0.078 0.000 0.258 161 E C -0.656 175.907 176.600 -0.062 0.000 0.984 161 E CA 0.399 56.761 56.400 -0.063 0.000 0.930 161 E CB 0.265 29.942 29.700 -0.039 0.000 0.936 161 E HN 0.321 nan 8.360 nan 0.000 0.466 162 S N 3.659 119.329 115.700 -0.050 0.000 2.661 162 S HA 0.273 4.790 4.470 0.078 0.000 0.285 162 S C 0.584 175.163 174.600 -0.034 0.000 1.138 162 S CA -0.747 57.427 58.200 -0.042 0.000 0.855 162 S CB 1.314 64.487 63.200 -0.045 0.000 1.136 162 S HN 0.536 nan 8.310 nan 0.000 0.484 163 M N 1.541 121.121 119.600 -0.034 0.000 2.419 163 M HA 0.115 4.642 4.480 0.078 0.000 0.264 163 M C 0.519 176.797 176.300 -0.037 0.000 1.082 163 M CA 0.882 56.163 55.300 -0.033 0.000 1.119 163 M CB -0.384 32.196 32.600 -0.034 0.000 1.398 163 M HN 0.460 nan 8.290 nan 0.000 0.453 164 R N 0.257 120.732 120.500 -0.042 0.000 2.202 164 R HA 0.297 4.684 4.340 0.078 0.000 0.334 164 R C -2.244 174.038 176.300 -0.031 0.000 1.036 164 R CA -1.561 54.512 56.100 -0.045 0.000 0.878 164 R CB -0.412 29.852 30.300 -0.060 0.000 1.067 164 R HN 0.048 nan 8.270 nan 0.000 0.457 165 P HA -0.158 nan 4.420 nan 0.000 0.216 165 P C 0.958 178.251 177.300 -0.011 0.000 1.150 165 P CA 1.019 64.109 63.100 -0.016 0.000 0.837 165 P CB 0.407 32.098 31.700 -0.016 0.000 0.786 166 E N -0.179 120.010 120.200 -0.018 0.000 2.038 166 E HA -0.137 4.260 4.350 0.078 0.000 0.195 166 E C 2.083 178.678 176.600 -0.007 0.000 1.000 166 E CA 0.984 57.374 56.400 -0.017 0.000 0.803 166 E CB -1.291 28.393 29.700 -0.026 0.000 0.750 166 E HN -0.116 nan 8.360 nan 0.000 0.448 167 V N 0.470 120.378 119.914 -0.011 0.000 2.392 167 V HA -0.316 3.851 4.120 0.078 0.000 0.249 167 V C 2.156 178.273 176.094 0.038 0.000 1.059 167 V CA 1.910 64.212 62.300 0.004 0.000 1.051 167 V CB -0.752 31.065 31.823 -0.010 0.000 0.658 167 V HN 0.424 nan 8.190 nan 0.000 0.455 168 A N -0.460 122.371 122.820 0.019 0.000 1.873 168 A HA -0.173 4.194 4.320 0.078 0.000 0.215 168 A C 2.455 180.096 177.584 0.094 0.000 1.186 168 A CA 2.205 54.260 52.037 0.030 0.000 0.616 168 A CB -0.590 18.411 19.000 0.002 0.000 0.823 168 A HN 0.570 nan 8.150 nan 0.000 0.442 169 S N -0.858 114.877 115.700 0.058 0.000 2.335 169 S HA -0.152 4.365 4.470 0.078 0.000 0.217 169 S C 2.150 176.780 174.600 0.051 0.000 1.032 169 S CA 1.655 59.885 58.200 0.051 0.000 0.985 169 S CB -1.044 62.165 63.200 0.015 0.000 0.896 169 S HN 0.694 nan 8.310 nan 0.000 0.445 170 T N 1.776 116.344 114.554 0.023 0.000 2.649 170 T HA -0.241 4.156 4.350 0.078 0.000 0.268 170 T C 1.458 176.144 174.700 -0.024 0.000 1.036 170 T CA 1.922 64.007 62.100 -0.025 0.000 1.157 170 T CB -0.667 68.175 68.868 -0.043 0.000 0.861 170 T HN 0.348 nan 8.240 nan 0.000 0.445 171 F N 2.054 121.958 119.950 -0.077 0.000 2.046 171 F HA -0.077 4.497 4.527 0.077 0.000 0.297 171 F C 2.333 178.115 175.800 -0.031 0.000 1.123 171 F CA 1.971 59.934 58.000 -0.060 0.000 1.199 171 F CB -0.423 38.558 39.000 -0.031 0.000 0.972 171 F HN 0.114 nan 8.300 nan 0.000 0.474 172 K N 0.294 120.852 120.400 0.263 0.000 2.097 172 K HA -0.247 4.120 4.320 0.078 0.000 0.214 172 K C 1.971 178.524 176.600 -0.079 0.000 1.052 172 K CA 2.338 58.708 56.287 0.138 0.000 0.932 172 K CB -1.197 31.392 32.500 0.148 0.000 0.716 172 K HN 0.323 nan 8.250 nan 0.000 0.455 173 V N 1.981 121.839 119.914 -0.093 0.000 2.287 173 V HA -0.246 3.921 4.120 0.078 0.000 0.248 173 V C 2.446 178.423 176.094 -0.194 0.000 1.053 173 V CA 1.686 63.914 62.300 -0.120 0.000 1.027 173 V CB -0.642 31.112 31.823 -0.116 0.000 0.646 173 V HN 0.251 nan 8.190 nan 0.000 0.447 174 L N 0.358 121.383 121.223 -0.330 0.000 2.017 174 L HA -0.195 4.192 4.340 0.078 0.000 0.208 174 L C 2.919 179.650 176.870 -0.232 0.000 1.073 174 L CA 2.226 56.807 54.840 -0.432 0.000 0.745 174 L CB -0.704 40.953 42.059 -0.670 0.000 0.894 174 L HN 0.415 nan 8.230 nan 0.000 0.432 175 R N 0.485 120.747 120.500 -0.396 0.000 2.096 175 R HA -0.217 4.170 4.340 0.078 0.000 0.235 175 R C 1.716 178.059 176.300 0.071 0.000 1.127 175 R CA 2.219 58.217 56.100 -0.171 0.000 0.968 175 R CB -0.679 29.437 30.300 -0.306 0.000 0.861 175 R HN 0.423 nan 8.270 nan 0.000 0.440 176 N N 0.040 118.744 118.700 0.006 0.000 2.062 176 N HA -0.129 4.658 4.740 0.078 0.000 0.191 176 N C 1.880 177.432 175.510 0.070 0.000 1.042 176 N CA 1.880 54.955 53.050 0.042 0.000 0.845 176 N CB 0.080 38.562 38.487 -0.008 0.000 1.024 176 N HN 0.032 nan 8.380 nan 0.000 0.424 177 V N 0.239 120.173 119.914 0.033 0.000 2.380 177 V HA -0.268 3.899 4.120 0.078 0.000 0.251 177 V C 2.270 178.431 176.094 0.112 0.000 1.063 177 V CA 1.929 64.255 62.300 0.043 0.000 1.055 177 V CB -1.050 30.778 31.823 0.008 0.000 0.657 177 V HN 0.450 nan 8.190 nan 0.000 0.455 178 T N 0.123 114.802 114.554 0.207 0.000 2.635 178 T HA -0.204 4.193 4.350 0.078 0.000 0.267 178 T C 1.943 176.951 174.700 0.513 0.000 1.040 178 T CA 2.004 64.340 62.100 0.393 0.000 1.156 178 T CB -0.250 68.969 68.868 0.585 0.000 0.863 178 T HN 0.289 nan 8.240 nan 0.000 0.430 179 V N 1.201 121.356 119.914 0.401 0.000 2.231 179 V HA -0.209 3.958 4.120 0.078 0.000 0.248 179 V C 2.617 178.881 176.094 0.283 0.000 1.054 179 V CA 1.972 64.496 62.300 0.372 0.000 1.015 179 V CB -0.967 31.022 31.823 0.277 0.000 0.638 179 V HN 0.337 nan 8.190 nan 0.000 0.444 180 V N -0.525 119.490 119.914 0.168 0.000 2.220 180 V HA -0.309 3.858 4.120 0.078 0.000 0.246 180 V C 2.325 178.468 176.094 0.081 0.000 1.049 180 V CA 2.365 64.724 62.300 0.099 0.000 1.003 180 V CB -0.690 31.157 31.823 0.039 0.000 0.634 180 V HN 0.412 nan 8.190 nan 0.000 0.444 181 L N -1.409 119.833 121.223 0.032 0.000 1.997 181 L HA -0.260 4.127 4.340 0.078 0.000 0.216 181 L C 2.535 179.378 176.870 -0.045 0.000 1.074 181 L CA 2.268 57.047 54.840 -0.101 0.000 0.763 181 L CB -0.508 41.447 42.059 -0.173 0.000 0.890 181 L HN 0.433 nan 8.230 nan 0.000 0.434 182 W N 0.232 121.631 121.300 0.165 0.000 2.317 182 W HA -0.243 4.461 4.660 0.074 0.000 0.318 182 W C 2.941 179.608 176.519 0.246 0.000 1.227 182 W CA 1.860 59.425 57.345 0.367 0.000 1.269 182 W CB -1.169 28.423 29.460 0.220 0.000 1.155 182 W HN 0.258 nan 8.180 nan 0.000 0.484 183 S N 0.566 116.492 115.700 0.378 0.000 2.380 183 S HA -0.256 4.261 4.470 0.078 0.000 0.229 183 S C 2.008 176.721 174.600 0.188 0.000 1.043 183 S CA 1.921 60.269 58.200 0.247 0.000 1.038 183 S CB -1.051 62.257 63.200 0.179 0.000 0.872 183 S HN 0.286 nan 8.310 nan 0.000 0.456 184 A N 1.081 123.947 122.820 0.078 0.000 1.883 184 A HA -0.140 4.227 4.320 0.078 0.000 0.217 184 A C 1.878 179.464 177.584 0.002 0.000 1.186 184 A CA 1.768 53.783 52.037 -0.038 0.000 0.624 184 A CB -1.203 17.674 19.000 -0.206 0.000 0.822 184 A HN 0.490 nan 8.150 nan 0.000 0.444 185 Y N 0.287 120.639 120.300 0.087 0.000 2.030 185 Y HA -0.223 4.378 4.550 0.085 0.000 0.272 185 Y C 0.091 176.146 175.900 0.257 0.000 1.185 185 Y CA 2.679 60.855 58.100 0.126 0.000 1.120 185 Y CB -2.001 36.515 38.460 0.094 0.000 0.955 185 Y HN 0.302 nan 8.280 nan 0.000 0.495 186 P HA -0.179 nan 4.420 nan 0.000 0.213 186 P C 1.937 179.634 177.300 0.661 0.000 1.170 186 P CA 2.250 65.668 63.100 0.529 0.000 0.898 186 P CB -0.184 31.705 31.700 0.315 0.000 0.787 187 V N -0.031 120.147 119.914 0.441 0.000 2.231 187 V HA -0.281 3.886 4.120 0.078 0.000 0.250 187 V C 2.526 178.750 176.094 0.217 0.000 1.058 187 V CA 2.500 64.990 62.300 0.317 0.000 1.022 187 V CB -1.821 30.104 31.823 0.169 0.000 0.640 187 V HN -0.055 nan 8.190 nan 0.000 0.445 188 V N -1.381 118.600 119.914 0.112 0.000 2.282 188 V HA -0.328 3.839 4.120 0.078 0.000 0.249 188 V C 2.052 178.186 176.094 0.067 0.000 1.057 188 V CA 2.545 64.821 62.300 -0.040 0.000 1.032 188 V CB -1.018 30.614 31.823 -0.317 0.000 0.645 188 V HN 0.726 nan 8.190 nan 0.000 0.447 189 W N 0.031 121.401 121.300 0.116 0.000 2.363 189 W HA -0.136 4.576 4.660 0.088 0.000 0.296 189 W C 2.144 178.823 176.519 0.267 0.000 1.212 189 W CA 1.575 59.120 57.345 0.333 0.000 1.260 189 W CB -0.349 29.494 29.460 0.638 0.000 1.131 189 W HN 0.153 nan 8.180 nan 0.000 0.530 190 L N 0.809 122.162 121.223 0.217 0.000 1.973 190 L HA -0.142 4.245 4.340 0.078 0.000 0.208 190 L C 2.399 179.183 176.870 -0.143 0.000 1.073 190 L CA 2.480 57.215 54.840 -0.176 0.000 0.746 190 L CB -1.430 40.356 42.059 -0.455 0.000 0.891 190 L HN 0.126 nan 8.230 nan 0.000 0.433 191 I N -2.110 118.409 120.570 -0.085 0.000 2.252 191 I HA 0.128 4.345 4.170 0.078 0.000 0.245 191 I C 1.546 177.628 176.117 -0.059 0.000 1.102 191 I CA 0.999 62.256 61.300 -0.072 0.000 1.385 191 I CB -1.735 36.232 38.000 -0.056 0.000 1.064 191 I HN 0.117 nan 8.210 nan 0.000 0.414 192 G N 0.011 108.774 108.800 -0.062 0.000 2.510 192 G HA2 0.443 4.450 3.960 0.078 0.000 0.280 192 G HA3 0.443 4.450 3.960 0.078 0.000 0.280 192 G C -0.034 174.825 174.900 -0.069 0.000 1.386 192 G CA 0.497 45.566 45.100 -0.052 0.000 1.047 192 G HN 0.858 nan 8.290 nan 0.000 0.527 193 S N -1.970 113.738 115.700 0.014 0.000 3.460 193 S HA -0.213 4.304 4.470 0.078 0.000 0.637 193 S C -0.311 174.302 174.600 0.021 0.000 2.505 193 S CA 1.277 59.512 58.200 0.057 0.000 2.686 193 S CB -0.988 62.217 63.200 0.009 0.000 0.330 193 S HN 0.788 nan 8.310 nan 0.000 1.795 194 E N 1.551 121.812 120.200 0.102 0.000 1.993 194 E HA 0.625 5.022 4.350 0.078 0.000 0.271 194 E C 0.789 177.501 176.600 0.187 0.000 1.008 194 E CA 0.492 57.033 56.400 0.236 0.000 0.814 194 E CB 0.413 30.336 29.700 0.373 0.000 1.098 194 E HN 0.929 nan 8.360 nan 0.000 0.407 195 G N 0.948 109.776 108.800 0.047 0.000 4.120 195 G HA2 0.135 4.142 3.960 0.078 0.000 0.195 195 G HA3 0.135 4.142 3.960 0.078 0.000 0.195 195 G C 0.891 175.957 174.900 0.277 0.000 1.420 195 G CA 0.361 45.370 45.100 -0.151 0.000 0.981 195 G HN 0.430 nan 8.290 nan 0.000 0.496 196 A N 0.192 123.139 122.820 0.211 0.000 2.063 196 A HA 0.497 4.864 4.320 0.078 0.000 0.211 196 A C 1.956 179.617 177.584 0.129 0.000 1.177 196 A CA 1.491 53.657 52.037 0.214 0.000 0.759 196 A CB -0.526 18.505 19.000 0.052 0.000 0.857 196 A HN 2.084 nan 8.150 nan 0.000 0.468 197 G N -0.049 108.803 108.800 0.087 0.000 2.338 197 G HA2 -0.258 3.749 3.960 0.078 0.000 0.296 197 G HA3 -0.258 3.749 3.960 0.078 0.000 0.296 197 G C 0.498 175.418 174.900 0.033 0.000 1.040 197 G CA 0.791 45.928 45.100 0.062 0.000 1.004 197 G HN 0.685 nan 8.290 nan 0.000 0.509 198 I N -2.167 118.410 120.570 0.013 0.000 3.445 198 I HA 0.214 4.431 4.170 0.078 0.000 0.288 198 I C 0.974 177.085 176.117 -0.010 0.000 1.198 198 I CA -0.070 61.229 61.300 -0.001 0.000 1.417 198 I CB 0.173 38.164 38.000 -0.014 0.000 1.205 198 I HN 0.041 nan 8.210 nan 0.000 0.448 199 V N 4.656 124.560 119.914 -0.017 0.000 2.407 199 V HA 0.299 4.466 4.120 0.078 0.000 0.278 199 V C -1.894 174.191 176.094 -0.015 0.000 1.037 199 V CA -1.560 60.724 62.300 -0.027 0.000 0.900 199 V CB 0.835 32.629 31.823 -0.048 0.000 0.983 199 V HN 0.073 nan 8.190 nan 0.000 0.459 200 P HA 0.071 nan 4.420 nan 0.000 0.270 200 P C 0.979 178.277 177.300 -0.004 0.000 1.227 200 P CA -0.174 62.926 63.100 0.000 0.000 0.788 200 P CB 1.324 33.026 31.700 0.003 0.000 0.926 201 L N 1.108 122.342 121.223 0.018 0.000 2.141 201 L HA -0.169 4.218 4.340 0.078 0.000 0.209 201 L C 2.336 179.197 176.870 -0.015 0.000 1.094 201 L CA 1.380 56.230 54.840 0.016 0.000 0.763 201 L CB -0.458 41.623 42.059 0.037 0.000 0.908 201 L HN 0.371 nan 8.230 nan 0.000 0.437 202 N N 0.012 118.713 118.700 0.001 0.000 2.025 202 N HA -0.243 4.544 4.740 0.078 0.000 0.194 202 N C 1.767 177.089 175.510 -0.313 0.000 1.044 202 N CA 1.686 54.716 53.050 -0.034 0.000 0.851 202 N CB -0.265 38.274 38.487 0.088 0.000 1.036 202 N HN 0.221 nan 8.380 nan 0.000 0.422 203 I N 1.436 121.864 120.570 -0.236 0.000 2.315 203 I HA -0.211 4.006 4.170 0.078 0.000 0.248 203 I C 2.556 178.520 176.117 -0.255 0.000 1.117 203 I CA 1.037 62.155 61.300 -0.303 0.000 1.404 203 I CB -0.457 37.436 38.000 -0.177 0.000 1.071 203 I HN 0.214 nan 8.210 nan 0.000 0.419 204 E N 0.509 120.624 120.200 -0.142 0.000 2.085 204 E HA -0.224 4.173 4.350 0.078 0.000 0.194 204 E C 1.993 178.609 176.600 0.026 0.000 0.994 204 E CA 2.391 58.754 56.400 -0.061 0.000 0.801 204 E CB -0.570 29.149 29.700 0.032 0.000 0.743 204 E HN 0.417 nan 8.360 nan 0.000 0.453 205 T N 1.114 115.656 114.554 -0.021 0.000 2.867 205 T HA -0.065 4.332 4.350 0.078 0.000 0.268 205 T C 1.797 176.478 174.700 -0.031 0.000 1.057 205 T CA 1.030 63.163 62.100 0.055 0.000 1.136 205 T CB -0.339 68.541 68.868 0.018 0.000 0.874 205 T HN 0.203 nan 8.240 nan 0.000 0.466 206 L N 0.658 121.646 121.223 -0.392 0.000 1.976 206 L HA -0.093 4.294 4.340 0.078 0.000 0.209 206 L C 2.234 179.000 176.870 -0.174 0.000 1.071 206 L CA 1.527 56.063 54.840 -0.505 0.000 0.746 206 L CB -0.347 41.167 42.059 -0.909 0.000 0.890 206 L HN 0.216 nan 8.230 nan 0.000 0.432 207 L N -1.271 119.848 121.223 -0.172 0.000 1.989 207 L HA -0.260 4.127 4.340 0.078 0.000 0.211 207 L C 2.483 179.337 176.870 -0.026 0.000 1.071 207 L CA 1.428 56.188 54.840 -0.133 0.000 0.749 207 L CB -0.979 40.955 42.059 -0.208 0.000 0.890 207 L HN 0.129 nan 8.230 nan 0.000 0.431 208 F N -0.370 119.588 119.950 0.012 0.000 2.087 208 F HA -0.323 4.254 4.527 0.083 0.000 0.299 208 F C 2.670 178.557 175.800 0.144 0.000 1.100 208 F CA 1.575 59.640 58.000 0.108 0.000 1.226 208 F CB -0.542 38.599 39.000 0.234 0.000 0.983 208 F HN 0.032 nan 8.300 nan 0.000 0.479 209 M N -0.260 119.570 119.600 0.384 0.000 2.082 209 M HA -0.249 4.278 4.480 0.078 0.000 0.258 209 M C 2.271 178.700 176.300 0.215 0.000 1.071 209 M CA 1.970 57.478 55.300 0.346 0.000 1.103 209 M CB -0.638 32.126 32.600 0.273 0.000 1.307 209 M HN 0.012 nan 8.290 nan 0.000 0.409 210 V N 1.092 121.074 119.914 0.112 0.000 2.370 210 V HA -0.321 3.846 4.120 0.078 0.000 0.252 210 V C 2.445 178.553 176.094 0.023 0.000 1.068 210 V CA 1.421 63.751 62.300 0.050 0.000 1.061 210 V CB -1.058 30.762 31.823 -0.005 0.000 0.656 210 V HN 0.403 nan 8.190 nan 0.000 0.455 211 L N 0.251 121.467 121.223 -0.011 0.000 2.012 211 L HA -0.184 4.203 4.340 0.078 0.000 0.210 211 L C 2.131 179.012 176.870 0.020 0.000 1.073 211 L CA 2.082 56.840 54.840 -0.136 0.000 0.748 211 L CB -1.556 40.261 42.059 -0.402 0.000 0.891 211 L HN 0.410 nan 8.230 nan 0.000 0.431 212 D N -0.966 119.538 120.400 0.173 0.000 2.077 212 D HA -0.169 4.518 4.640 0.078 0.000 0.193 212 D C 2.301 178.695 176.300 0.157 0.000 0.989 212 D CA 1.464 55.589 54.000 0.210 0.000 0.831 212 D CB -0.229 40.795 40.800 0.373 0.000 0.979 212 D HN 0.030 nan 8.370 nan 0.000 0.449 213 V N 0.658 120.675 119.914 0.171 0.000 2.282 213 V HA -0.289 3.878 4.120 0.078 0.000 0.249 213 V C 2.379 178.532 176.094 0.098 0.000 1.057 213 V CA 2.024 64.407 62.300 0.138 0.000 1.032 213 V CB -0.690 31.199 31.823 0.111 0.000 0.645 213 V HN 0.174 nan 8.190 nan 0.000 0.447 214 S N -0.013 115.722 115.700 0.059 0.000 2.368 214 S HA -0.173 4.344 4.470 0.078 0.000 0.225 214 S C 2.177 176.790 174.600 0.021 0.000 1.030 214 S CA 1.483 59.702 58.200 0.032 0.000 0.999 214 S CB -0.536 62.661 63.200 -0.006 0.000 0.844 214 S HN 0.673 nan 8.310 nan 0.000 0.459 215 A N 1.867 124.675 122.820 -0.019 0.000 1.832 215 A HA -0.099 4.268 4.320 0.078 0.000 0.214 215 A C 2.084 179.637 177.584 -0.052 0.000 1.200 215 A CA 1.559 53.545 52.037 -0.085 0.000 0.610 215 A CB -0.520 18.352 19.000 -0.213 0.000 0.842 215 A HN 0.428 nan 8.150 nan 0.000 0.444 216 K N -0.409 119.969 120.400 -0.037 0.000 1.984 216 K HA -0.052 4.315 4.320 0.078 0.000 0.209 216 K C 1.893 178.520 176.600 0.045 0.000 1.046 216 K CA 1.585 57.857 56.287 -0.026 0.000 0.934 216 K CB -0.474 32.047 32.500 0.035 0.000 0.717 216 K HN 0.300 nan 8.250 nan 0.000 0.438 217 V N 0.788 120.780 119.914 0.131 0.000 2.307 217 V HA -0.166 4.001 4.120 0.078 0.000 0.245 217 V C 2.340 178.543 176.094 0.181 0.000 1.045 217 V CA 2.165 64.605 62.300 0.234 0.000 1.024 217 V CB -1.341 30.656 31.823 0.291 0.000 0.651 217 V HN 0.508 nan 8.190 nan 0.000 0.449 218 G N -0.362 108.519 108.800 0.136 0.000 2.453 218 G HA2 -0.313 3.694 3.960 0.078 0.000 0.215 218 G HA3 -0.313 3.694 3.960 0.078 0.000 0.215 218 G C 1.533 176.490 174.900 0.094 0.000 1.201 218 G CA 1.141 46.302 45.100 0.103 0.000 0.784 218 G HN 0.428 nan 8.290 nan 0.000 0.545 219 F N 2.520 122.427 119.950 -0.071 0.000 2.043 219 F HA -0.107 4.470 4.527 0.084 0.000 0.297 219 F C 2.628 178.353 175.800 -0.124 0.000 1.118 219 F CA 2.075 60.016 58.000 -0.097 0.000 1.202 219 F CB -0.768 38.163 39.000 -0.116 0.000 0.965 219 F HN 0.122 nan 8.300 nan 0.000 0.482 220 G N 0.458 109.444 108.800 0.311 0.000 2.475 220 G HA2 -0.271 3.736 3.960 0.078 0.000 0.220 220 G HA3 -0.271 3.736 3.960 0.078 0.000 0.220 220 G C 1.838 176.636 174.900 -0.170 0.000 1.125 220 G CA 1.038 46.139 45.100 0.002 0.000 0.755 220 G HN 0.497 nan 8.290 nan 0.000 0.565 221 L N 0.303 121.484 121.223 -0.070 0.000 1.973 221 L HA 0.022 4.410 4.340 0.078 0.000 0.208 221 L C 2.906 179.746 176.870 -0.051 0.000 1.073 221 L CA 1.098 55.947 54.840 0.014 0.000 0.746 221 L CB -0.222 41.925 42.059 0.147 0.000 0.891 221 L HN 0.202 nan 8.230 nan 0.000 0.433 222 I N -0.501 120.022 120.570 -0.078 0.000 2.248 222 I HA -0.319 3.898 4.170 0.078 0.000 0.248 222 I C 2.517 178.528 176.117 -0.177 0.000 1.107 222 I CA 0.986 62.215 61.300 -0.117 0.000 1.373 222 I CB -0.642 37.269 38.000 -0.149 0.000 1.055 222 I HN 0.359 nan 8.210 nan 0.000 0.418 223 L N 1.516 122.593 121.223 -0.243 0.000 1.961 223 L HA -0.173 4.214 4.340 0.078 0.000 0.210 223 L C 2.379 179.096 176.870 -0.254 0.000 1.072 223 L CA 1.911 56.589 54.840 -0.270 0.000 0.749 223 L CB -0.825 41.080 42.059 -0.257 0.000 0.889 223 L HN 0.087 nan 8.230 nan 0.000 0.432 224 L N -0.577 120.482 121.223 -0.274 0.000 1.994 224 L HA -0.185 4.202 4.340 0.078 0.000 0.208 224 L C 2.827 179.552 176.870 -0.241 0.000 1.071 224 L CA 1.384 55.995 54.840 -0.381 0.000 0.745 224 L CB -0.687 41.080 42.059 -0.488 0.000 0.892 224 L HN 0.249 nan 8.230 nan 0.000 0.431 225 R N 0.189 120.607 120.500 -0.137 0.000 2.139 225 R HA -0.100 4.287 4.340 0.078 0.000 0.243 225 R C 1.386 177.645 176.300 -0.068 0.000 1.145 225 R CA 0.986 57.050 56.100 -0.060 0.000 0.976 225 R CB -0.645 29.646 30.300 -0.014 0.000 0.866 225 R HN 0.458 nan 8.270 nan 0.000 0.449 226 S N 0.678 116.313 115.700 -0.107 0.000 2.568 226 S HA 0.005 4.522 4.470 0.078 0.000 0.282 226 S C 1.074 175.625 174.600 -0.081 0.000 1.338 226 S CA -0.359 57.784 58.200 -0.095 0.000 1.045 226 S CB 1.402 64.525 63.200 -0.129 0.000 0.873 226 S HN 0.182 nan 8.310 nan 0.000 0.516 227 R N 1.893 122.369 120.500 -0.039 0.000 2.357 227 R HA -0.049 4.338 4.340 0.078 0.000 0.202 227 R C 2.145 178.468 176.300 0.038 0.000 1.047 227 R CA 0.829 56.934 56.100 0.008 0.000 1.034 227 R CB -1.040 29.264 30.300 0.008 0.000 0.875 227 R HN 0.857 nan 8.270 nan 0.000 0.473 228 A N 1.561 124.352 122.820 -0.048 0.000 1.883 228 A HA -0.165 4.202 4.320 0.078 0.000 0.217 228 A C 1.646 179.171 177.584 -0.098 0.000 1.186 228 A CA 1.317 53.308 52.037 -0.078 0.000 0.624 228 A CB -0.347 18.538 19.000 -0.193 0.000 0.822 228 A HN 0.424 nan 8.150 nan 0.000 0.444 229 I N -1.713 118.665 120.570 -0.320 0.000 3.257 229 I HA 0.385 4.602 4.170 0.078 0.000 0.325 229 I C -0.219 175.686 176.117 -0.354 0.000 1.287 229 I CA -1.249 59.728 61.300 -0.539 0.000 1.263 229 I CB -1.085 36.530 38.000 -0.641 0.000 1.550 229 I HN 0.192 nan 8.210 nan 0.000 0.505 230 F N 1.297 121.171 119.950 -0.127 0.000 2.484 230 F HA 0.358 4.933 4.527 0.079 0.000 0.387 230 F C 0.994 176.797 175.800 0.004 0.000 0.994 230 F CA 0.154 58.123 58.000 -0.050 0.000 1.223 230 F CB -1.426 37.553 39.000 -0.036 0.000 0.917 230 F HN 0.796 nan 8.300 nan 0.000 0.572 231 G N 0.000 108.875 108.800 0.125 0.000 5.446 231 G HA2 0.000 4.007 3.960 0.078 0.000 0.244 231 G HA3 0.000 4.007 3.960 0.078 0.000 0.244 231 G CA 0.000 45.150 45.100 0.084 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925