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_D 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 0.000 174.712 174.700 0.019 0.000 1.109 3 T CA 0.000 62.107 62.100 0.012 0.000 1.349 3 T CB 0.000 68.879 68.868 0.018 0.000 0.612 4 P HA 0.423 nan 4.420 nan 0.000 0.269 4 P C -0.127 177.231 177.300 0.097 0.000 1.209 4 P CA -0.407 62.712 63.100 0.032 0.000 0.776 4 P CB 0.477 32.188 31.700 0.017 0.000 0.876 5 I N 2.297 122.974 120.570 0.179 0.000 2.648 5 I HA 0.051 4.220 4.170 -0.000 0.000 0.284 5 I C 1.190 177.447 176.117 0.233 0.000 1.153 5 I CA 0.003 61.441 61.300 0.230 0.000 1.426 5 I CB 0.224 38.439 38.000 0.358 0.000 1.381 5 I HN 0.175 nan 8.210 nan 0.000 0.571 6 R N 5.323 125.908 120.500 0.142 0.000 2.229 6 R HA 0.556 4.895 4.340 -0.000 0.000 0.328 6 R C -0.941 175.412 176.300 0.089 0.000 1.009 6 R CA -0.523 55.645 56.100 0.114 0.000 0.864 6 R CB 1.774 32.124 30.300 0.084 0.000 1.085 6 R HN 0.410 nan 8.270 nan 0.000 0.453 7 V N 4.569 124.529 119.914 0.077 0.000 2.588 7 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 7 V C -0.947 175.183 176.094 0.060 0.000 1.042 7 V CA -0.690 61.633 62.300 0.038 0.000 0.877 7 V CB 2.119 33.905 31.823 -0.062 0.000 0.996 7 V HN 0.462 nan 8.190 nan 0.000 0.425 8 V N 7.067 127.029 119.914 0.080 0.000 2.417 8 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 8 V C -0.178 175.980 176.094 0.107 0.000 1.024 8 V CA -0.568 61.789 62.300 0.095 0.000 0.861 8 V CB 1.838 33.734 31.823 0.122 0.000 0.985 8 V HN 0.680 nan 8.190 nan 0.000 0.436 9 V N 4.821 124.778 119.914 0.073 0.000 2.334 9 V HA 0.284 4.404 4.120 -0.000 0.000 0.267 9 V C -0.498 175.610 176.094 0.023 0.000 1.040 9 V CA -0.505 61.830 62.300 0.057 0.000 0.866 9 V CB 0.869 32.697 31.823 0.009 0.000 1.019 9 V HN 0.925 nan 8.190 nan 0.000 0.468 10 W N 6.181 127.383 121.300 -0.164 0.000 2.390 10 W HA 0.617 5.277 4.660 -0.000 0.000 0.312 10 W C -0.073 176.199 176.519 -0.411 0.000 1.123 10 W CA -0.104 57.025 57.345 -0.361 0.000 1.202 10 W CB 1.137 30.253 29.460 -0.574 0.000 1.251 10 W HN 0.585 nan 8.180 nan 0.000 0.511 11 N N 3.658 121.756 118.700 -1.005 0.000 2.336 11 N HA 0.049 4.788 4.740 -0.000 0.000 0.290 11 N C 0.545 175.375 175.510 -1.135 0.000 1.058 11 N CA -0.425 52.170 53.050 -0.757 0.000 0.865 11 N CB 1.698 39.829 38.487 -0.593 0.000 1.581 11 N HN 0.690 nan 8.380 nan 0.000 0.480 12 E N 2.988 122.801 120.200 -0.644 0.000 2.097 12 E HA -0.200 4.149 4.350 -0.000 0.000 0.196 12 E C -0.333 176.138 176.600 -0.215 0.000 1.000 12 E CA 0.994 57.157 56.400 -0.396 0.000 0.804 12 E CB -0.103 29.666 29.700 0.114 0.000 0.740 12 E HN 0.557 nan 8.360 nan 0.000 0.454 13 F N -0.116 119.645 119.950 -0.315 0.000 3.040 13 F HA -0.264 4.262 4.527 -0.000 0.000 0.298 13 F C 0.450 176.156 175.800 -0.158 0.000 0.948 13 F CA 0.667 58.517 58.000 -0.250 0.000 1.022 13 F CB -1.131 37.664 39.000 -0.341 0.000 1.023 13 F HN 0.149 nan 8.300 nan 0.000 0.742 14 R N -0.741 119.712 120.500 -0.079 0.000 2.140 14 R HA 0.125 4.465 4.340 -0.000 0.000 0.200 14 R C 1.809 178.023 176.300 -0.143 0.000 1.069 14 R CA 0.808 56.796 56.100 -0.187 0.000 1.088 14 R CB -0.447 29.728 30.300 -0.208 0.000 1.012 14 R HN 0.485 nan 8.270 nan 0.000 0.500 15 H N 1.600 120.671 119.070 0.002 0.000 2.352 15 H HA -0.088 4.467 4.556 -0.000 0.000 0.299 15 H C 1.424 176.744 175.328 -0.013 0.000 1.097 15 H CA 1.567 57.621 56.048 0.010 0.000 1.311 15 H CB 0.242 30.032 29.762 0.046 0.000 1.377 15 H HN 0.223 nan 8.280 nan 0.000 0.504 16 E N 0.390 120.670 120.200 0.134 0.000 2.347 16 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 16 E C 1.987 178.588 176.600 0.002 0.000 1.008 16 E CA 0.485 56.964 56.400 0.131 0.000 0.852 16 E CB 0.151 30.036 29.700 0.309 0.000 0.783 16 E HN 0.375 nan 8.360 nan 0.000 0.505 17 K N 0.137 120.441 120.400 -0.160 0.000 2.262 17 K HA 0.094 4.414 4.320 -0.000 0.000 0.200 17 K C 1.541 178.077 176.600 -0.106 0.000 1.049 17 K CA 0.601 56.762 56.287 -0.211 0.000 0.979 17 K CB 0.288 32.564 32.500 -0.374 0.000 0.773 17 K HN -0.039 nan 8.250 nan 0.000 0.474 18 K N 0.015 120.377 120.400 -0.063 0.000 2.370 18 K HA 0.030 4.350 4.320 -0.000 0.000 0.194 18 K C -0.024 176.581 176.600 0.008 0.000 1.070 18 K CA 0.085 56.352 56.287 -0.033 0.000 0.998 18 K CB 0.670 33.145 32.500 -0.042 0.000 0.911 18 K HN -0.067 nan 8.250 nan 0.000 0.533 19 D N 1.134 121.557 120.400 0.039 0.000 2.381 19 D HA 0.054 4.694 4.640 -0.000 0.000 0.235 19 D C 0.498 176.815 176.300 0.028 0.000 1.068 19 D CA 0.038 54.067 54.000 0.048 0.000 0.832 19 D CB 1.426 42.279 40.800 0.089 0.000 1.101 19 D HN -0.104 nan 8.370 nan 0.000 0.515 20 E N 2.001 122.209 120.200 0.015 0.000 2.204 20 E HA -0.180 4.169 4.350 -0.000 0.000 0.195 20 E C 1.359 177.960 176.600 0.002 0.000 0.990 20 E CA 0.626 57.031 56.400 0.007 0.000 0.821 20 E CB 0.204 29.906 29.700 0.003 0.000 0.750 20 E HN 0.622 nan 8.360 nan 0.000 0.477 21 Q N 0.858 120.657 119.800 -0.002 0.000 2.172 21 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 21 Q C 2.075 178.057 176.000 -0.029 0.000 0.964 21 Q CA 0.885 56.676 55.803 -0.020 0.000 0.855 21 Q CB 0.233 28.957 28.738 -0.024 0.000 0.918 21 Q HN 0.157 nan 8.270 nan 0.000 0.444 22 V N 0.589 120.498 119.914 -0.009 0.000 2.446 22 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 22 V C 2.558 178.690 176.094 0.063 0.000 1.039 22 V CA 1.611 63.922 62.300 0.019 0.000 1.045 22 V CB -0.601 31.243 31.823 0.035 0.000 0.681 22 V HN 0.290 nan 8.190 nan 0.000 0.459 23 R N 0.404 120.938 120.500 0.057 0.000 2.159 23 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 23 R C 2.173 178.493 176.300 0.034 0.000 1.131 23 R CA 1.468 57.608 56.100 0.067 0.000 0.982 23 R CB -0.333 29.993 30.300 0.044 0.000 0.868 23 R HN 0.512 nan 8.270 nan 0.000 0.453 24 A N 0.318 123.136 122.820 -0.004 0.000 2.015 24 A HA -0.079 4.240 4.320 -0.000 0.000 0.219 24 A C 1.962 179.503 177.584 -0.072 0.000 1.163 24 A CA 1.028 53.047 52.037 -0.031 0.000 0.646 24 A CB -0.193 18.784 19.000 -0.038 0.000 0.806 24 A HN 0.330 nan 8.150 nan 0.000 0.448 25 I N -3.013 117.486 120.570 -0.118 0.000 2.494 25 I HA -0.041 4.128 4.170 -0.000 0.000 0.250 25 I C 0.127 176.041 176.117 -0.338 0.000 1.112 25 I CA 0.763 61.877 61.300 -0.309 0.000 1.438 25 I CB 0.184 37.882 38.000 -0.504 0.000 1.111 25 I HN 0.287 nan 8.210 nan 0.000 0.431 26 Y N 1.234 121.570 120.300 0.059 0.000 2.562 26 Y HA 0.294 4.844 4.550 -0.000 0.000 0.363 26 Y C -1.767 174.156 175.900 0.038 0.000 0.991 26 Y CA -2.797 55.326 58.100 0.037 0.000 1.121 26 Y CB -0.255 38.185 38.460 -0.035 0.000 1.159 26 Y HN 0.003 nan 8.280 nan 0.000 0.651 27 P HA -0.144 nan 4.420 nan 0.000 0.219 27 P C 0.325 177.704 177.300 0.131 0.000 1.146 27 P CA 1.480 64.645 63.100 0.109 0.000 0.808 27 P CB 0.558 32.293 31.700 0.058 0.000 0.779 28 E N -0.889 119.364 120.200 0.089 0.000 2.548 28 E HA 0.429 4.779 4.350 -0.000 0.000 0.206 28 E C 0.615 177.093 176.600 -0.204 0.000 1.005 28 E CA 0.110 56.521 56.400 0.018 0.000 0.951 28 E CB 0.158 29.820 29.700 -0.063 0.000 1.035 28 E HN 0.187 nan 8.360 nan 0.000 0.470 29 G N 0.434 109.195 108.800 -0.065 0.000 2.675 29 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.686 29 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.686 29 G C 0.495 175.152 174.900 -0.406 0.000 1.215 29 G CA -0.334 44.608 45.100 -0.263 0.000 0.777 29 G HN 0.092 nan 8.290 nan 0.000 0.638 30 M N 1.038 120.346 119.600 -0.487 0.000 2.213 30 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 30 M C 2.429 178.431 176.300 -0.498 0.000 1.062 30 M CA 2.005 56.868 55.300 -0.727 0.000 1.105 30 M CB -0.421 31.579 32.600 -1.000 0.000 1.385 30 M HN 0.829 nan 8.290 nan 0.000 0.417 31 H N -1.552 117.200 119.070 -0.530 0.000 2.387 31 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 31 H C 1.699 176.850 175.328 -0.294 0.000 1.090 31 H CA 1.823 57.626 56.048 -0.409 0.000 1.332 31 H CB -1.601 27.902 29.762 -0.431 0.000 1.386 31 H HN 0.225 nan 8.280 nan 0.000 0.516 32 T N 1.395 115.491 114.554 -0.763 0.000 2.746 32 T HA -0.059 4.290 4.350 -0.000 0.000 0.267 32 T C 2.434 177.007 174.700 -0.212 0.000 1.039 32 T CA 1.450 63.267 62.100 -0.471 0.000 1.142 32 T CB -0.359 68.206 68.868 -0.506 0.000 0.866 32 T HN 0.171 nan 8.240 nan 0.000 0.444 33 V N 1.192 120.997 119.914 -0.182 0.000 2.307 33 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 33 V C 2.355 178.433 176.094 -0.027 0.000 1.045 33 V CA 1.485 63.758 62.300 -0.046 0.000 1.024 33 V CB -0.530 31.270 31.823 -0.037 0.000 0.651 33 V HN 0.466 nan 8.190 nan 0.000 0.449 34 I N 0.356 120.851 120.570 -0.125 0.000 2.202 34 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 34 I C 2.671 178.805 176.117 0.028 0.000 1.091 34 I CA 1.478 62.730 61.300 -0.082 0.000 1.368 34 I CB -0.624 37.237 38.000 -0.231 0.000 1.058 34 I HN 0.266 nan 8.210 nan 0.000 0.410 35 A N -0.211 122.598 122.820 -0.018 0.000 1.933 35 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 35 A C 2.488 180.107 177.584 0.059 0.000 1.175 35 A CA 2.250 54.300 52.037 0.022 0.000 0.628 35 A CB -0.836 18.156 19.000 -0.012 0.000 0.814 35 A HN 0.414 nan 8.150 nan 0.000 0.444 36 S N -1.933 113.794 115.700 0.045 0.000 2.368 36 S HA -0.219 4.250 4.470 -0.000 0.000 0.225 36 S C 1.889 176.552 174.600 0.105 0.000 1.030 36 S CA 1.680 59.916 58.200 0.060 0.000 0.999 36 S CB -0.568 62.660 63.200 0.047 0.000 0.844 36 S HN 0.656 nan 8.310 nan 0.000 0.459 37 Y N 1.827 122.154 120.300 0.046 0.000 2.128 37 Y HA -0.087 4.463 4.550 -0.000 0.000 0.284 37 Y C 1.973 177.945 175.900 0.119 0.000 1.154 37 Y CA 1.935 60.081 58.100 0.077 0.000 1.149 37 Y CB -0.401 38.108 38.460 0.082 0.000 0.976 37 Y HN 0.259 nan 8.280 nan 0.000 0.505 38 L N -0.512 120.874 121.223 0.273 0.000 2.083 38 L HA -0.228 4.111 4.340 -0.000 0.000 0.209 38 L C 2.769 179.791 176.870 0.254 0.000 1.083 38 L CA 1.108 56.142 54.840 0.323 0.000 0.752 38 L CB -0.970 41.237 42.059 0.246 0.000 0.899 38 L HN 0.332 nan 8.230 nan 0.000 0.433 39 A N -0.068 122.828 122.820 0.127 0.000 1.933 39 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 39 A C 2.156 179.730 177.584 -0.018 0.000 1.175 39 A CA 1.580 53.657 52.037 0.065 0.000 0.628 39 A CB -0.398 18.628 19.000 0.044 0.000 0.814 39 A HN 0.463 nan 8.150 nan 0.000 0.444 40 E N -0.392 119.764 120.200 -0.073 0.000 2.268 40 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 40 E C 1.830 178.312 176.600 -0.197 0.000 0.995 40 E CA 0.681 56.998 56.400 -0.139 0.000 0.836 40 E CB -0.182 29.414 29.700 -0.173 0.000 0.763 40 E HN 0.609 nan 8.360 nan 0.000 0.491 41 A N 0.193 122.881 122.820 -0.220 0.000 2.238 41 A HA 0.280 4.600 4.320 -0.000 0.000 0.208 41 A C 1.621 179.005 177.584 -0.333 0.000 1.177 41 A CA 0.770 52.671 52.037 -0.226 0.000 0.804 41 A CB -0.106 18.842 19.000 -0.088 0.000 0.823 41 A HN 0.319 nan 8.150 nan 0.000 0.482 42 G N -2.073 106.575 108.800 -0.254 0.000 2.176 42 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.232 42 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.232 42 G C -0.062 174.652 174.900 -0.310 0.000 0.986 42 G CA -0.051 44.879 45.100 -0.284 0.000 0.643 42 G HN 0.278 nan 8.290 nan 0.000 0.522 43 F N 1.200 121.150 119.950 0.000 0.000 2.382 43 F HA 0.523 5.050 4.527 -0.000 0.000 0.331 43 F C 0.749 176.559 175.800 0.017 0.000 1.121 43 F CA -0.865 57.147 58.000 0.021 0.000 1.183 43 F CB 0.811 39.837 39.000 0.042 0.000 1.207 43 F HN -0.012 nan 8.300 nan 0.000 0.555 44 D N 1.956 122.485 120.400 0.214 0.000 2.453 44 D HA 0.398 5.038 4.640 -0.000 0.000 0.223 44 D C -0.722 175.657 176.300 0.132 0.000 1.183 44 D CA -0.012 54.065 54.000 0.129 0.000 0.933 44 D CB 0.087 40.945 40.800 0.097 0.000 1.038 44 D HN 0.580 nan 8.370 nan 0.000 0.513 45 A N 2.456 125.346 122.820 0.117 0.000 2.325 45 A HA 0.861 5.180 4.320 -0.000 0.000 0.333 45 A C -0.572 177.050 177.584 0.063 0.000 1.155 45 A CA -0.380 51.714 52.037 0.095 0.000 0.814 45 A CB 1.496 20.558 19.000 0.104 0.000 1.206 45 A HN 0.624 nan 8.150 nan 0.000 0.482 46 A N 0.682 123.535 122.820 0.055 0.000 2.566 46 A HA 0.937 5.257 4.320 -0.000 0.000 0.292 46 A C -0.115 177.493 177.584 0.040 0.000 1.112 46 A CA 0.061 52.125 52.037 0.045 0.000 0.707 46 A CB 1.246 20.277 19.000 0.051 0.000 1.302 46 A HN 1.842 nan 8.150 nan 0.000 0.409 47 T N -1.917 112.656 114.554 0.032 0.000 2.916 47 T HA 0.920 5.270 4.350 -0.000 0.000 0.292 47 T C -0.366 174.320 174.700 -0.024 0.000 1.064 47 T CA -0.152 61.958 62.100 0.016 0.000 1.011 47 T CB 1.778 70.702 68.868 0.093 0.000 1.152 47 T HN 2.302 nan 8.240 nan 0.000 0.510 48 A N 0.602 123.342 122.820 -0.134 0.000 2.572 48 A HA 0.867 5.187 4.320 -0.000 0.000 0.295 48 A C -0.556 176.657 177.584 -0.619 0.000 1.072 48 A CA -0.477 51.453 52.037 -0.180 0.000 0.691 48 A CB 1.556 20.605 19.000 0.081 0.000 1.291 48 A HN 2.059 nan 8.150 nan 0.000 0.404 49 V N 0.094 119.666 119.914 -0.569 0.000 3.130 49 V HA 0.671 4.791 4.120 -0.000 0.000 0.310 49 V C 0.744 176.567 176.094 -0.452 0.000 1.158 49 V CA -0.433 61.370 62.300 -0.828 0.000 1.029 49 V CB 1.365 32.874 31.823 -0.523 0.000 1.057 49 V HN 1.355 nan 8.190 nan 0.000 0.436 50 L N 0.800 121.730 121.223 -0.489 0.000 2.042 50 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 50 L C 1.636 178.631 176.870 0.208 0.000 1.076 50 L CA 2.190 57.044 54.840 0.023 0.000 0.749 50 L CB -0.659 41.376 42.059 -0.040 0.000 0.893 50 L HN 0.889 nan 8.230 nan 0.000 0.432 51 D N 0.126 120.557 120.400 0.052 0.000 2.352 51 D HA 0.054 4.693 4.640 -0.000 0.000 0.236 51 D C 0.156 176.493 176.300 0.061 0.000 1.148 51 D CA 0.176 54.219 54.000 0.071 0.000 0.844 51 D CB 0.056 40.861 40.800 0.007 0.000 0.933 51 D HN 0.553 nan 8.370 nan 0.000 0.507 52 E N 0.744 120.989 120.200 0.075 0.000 2.250 52 E HA 0.306 4.656 4.350 -0.000 0.000 0.269 52 E C -2.389 174.237 176.600 0.043 0.000 1.018 52 E CA -2.109 54.322 56.400 0.052 0.000 0.873 52 E CB 1.101 30.827 29.700 0.044 0.000 1.134 52 E HN -0.124 nan 8.360 nan 0.000 0.403 53 P HA -0.050 nan 4.420 nan 0.000 0.264 53 P C -0.898 176.374 177.300 -0.047 0.000 1.193 53 P CA 0.631 63.715 63.100 -0.026 0.000 0.763 53 P CB 0.299 31.994 31.700 -0.007 0.000 0.810 54 E N 1.827 121.932 120.200 -0.159 0.000 2.883 54 E HA -0.294 4.056 4.350 -0.000 0.000 0.271 54 E C -0.164 176.369 176.600 -0.112 0.000 1.049 54 E CA 0.267 56.557 56.400 -0.184 0.000 0.817 54 E CB -1.739 27.942 29.700 -0.032 0.000 1.407 54 E HN 0.688 nan 8.360 nan 0.000 0.434 55 H N -3.231 115.947 119.070 0.180 0.000 2.822 55 H HA -0.268 4.288 4.556 -0.001 0.000 0.295 55 H C 1.332 176.839 175.328 0.298 0.000 1.151 55 H CA 1.912 58.132 56.048 0.285 0.000 1.151 55 H CB -2.087 27.960 29.762 0.475 0.000 1.343 55 H HN 0.850 nan 8.280 nan 0.000 0.382 56 G N -0.520 108.413 108.800 0.222 0.000 2.179 56 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.260 56 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.260 56 G C 0.416 175.430 174.900 0.189 0.000 0.977 56 G CA 0.313 45.516 45.100 0.171 0.000 0.641 56 G HN 0.480 nan 8.290 nan 0.000 0.533 57 L N 2.615 123.966 121.223 0.213 0.000 2.825 57 L HA 0.329 4.668 4.340 -0.000 0.000 0.236 57 L C 1.318 178.263 176.870 0.126 0.000 1.301 57 L CA -0.097 54.854 54.840 0.186 0.000 0.977 57 L CB 0.248 42.441 42.059 0.223 0.000 1.300 57 L HN 0.370 nan 8.230 nan 0.000 0.486 58 T N -4.933 109.678 114.554 0.095 0.000 2.748 58 T HA 0.053 4.403 4.350 -0.000 0.000 0.304 58 T C 0.967 175.707 174.700 0.067 0.000 1.041 58 T CA -0.585 61.556 62.100 0.067 0.000 1.033 58 T CB 1.321 70.221 68.868 0.053 0.000 0.995 58 T HN 0.188 nan 8.240 nan 0.000 0.536 59 D N 0.594 121.027 120.400 0.054 0.000 2.149 59 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 59 D C 2.002 178.331 176.300 0.049 0.000 0.990 59 D CA 1.294 55.325 54.000 0.050 0.000 0.839 59 D CB -0.157 40.667 40.800 0.040 0.000 0.948 59 D HN 0.664 nan 8.370 nan 0.000 0.460 60 E N 0.362 120.590 120.200 0.045 0.000 2.051 60 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 60 E C 2.371 179.001 176.600 0.050 0.000 0.991 60 E CA 0.322 56.748 56.400 0.043 0.000 0.799 60 E CB -0.460 29.262 29.700 0.038 0.000 0.748 60 E HN 0.078 nan 8.360 nan 0.000 0.449 61 V N 0.699 120.649 119.914 0.060 0.000 2.295 61 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 61 V C 2.240 178.380 176.094 0.076 0.000 1.049 61 V CA 1.589 63.931 62.300 0.071 0.000 1.024 61 V CB -0.454 31.421 31.823 0.086 0.000 0.648 61 V HN 0.234 nan 8.190 nan 0.000 0.447 62 L N -0.310 120.960 121.223 0.079 0.000 2.141 62 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 62 L C 2.233 179.141 176.870 0.064 0.000 1.094 62 L CA 1.215 56.104 54.840 0.081 0.000 0.763 62 L CB -0.657 41.453 42.059 0.084 0.000 0.908 62 L HN 0.334 nan 8.230 nan 0.000 0.437 63 D N 0.366 120.798 120.400 0.054 0.000 2.219 63 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 63 D C 1.931 178.257 176.300 0.043 0.000 0.970 63 D CA 0.983 55.010 54.000 0.044 0.000 0.851 63 D CB -0.004 40.819 40.800 0.037 0.000 0.943 63 D HN 0.466 nan 8.370 nan 0.000 0.488 64 R N -0.473 120.056 120.500 0.049 0.000 2.393 64 R HA 0.229 4.569 4.340 -0.000 0.000 0.244 64 R C 0.117 176.451 176.300 0.057 0.000 0.920 64 R CA -0.300 55.829 56.100 0.048 0.000 1.076 64 R CB -0.495 29.832 30.300 0.045 0.000 1.119 64 R HN -0.025 nan 8.270 nan 0.000 0.524 65 C N 2.228 121.566 119.300 0.063 0.000 2.325 65 C HA 0.266 4.726 4.460 -0.000 0.000 0.347 65 C C 0.930 175.959 174.990 0.065 0.000 1.263 65 C CA -0.600 58.461 59.018 0.072 0.000 1.806 65 C CB 0.703 28.496 27.740 0.088 0.000 2.405 65 C HN 0.520 nan 8.230 nan 0.000 0.537 66 D N 2.594 123.032 120.400 0.064 0.000 2.183 66 D HA 0.086 4.726 4.640 -0.000 0.000 0.205 66 D C 0.186 176.520 176.300 0.056 0.000 0.962 66 D CA 1.272 55.305 54.000 0.055 0.000 0.849 66 D CB 0.319 41.156 40.800 0.061 0.000 0.978 66 D HN 0.427 nan 8.370 nan 0.000 0.488 67 V N 1.373 121.325 119.914 0.065 0.000 2.733 67 V HA 0.260 4.380 4.120 -0.000 0.000 0.306 67 V C -0.984 175.172 176.094 0.103 0.000 1.084 67 V CA -0.964 61.382 62.300 0.077 0.000 0.905 67 V CB 2.806 34.659 31.823 0.051 0.000 1.010 67 V HN -0.094 nan 8.190 nan 0.000 0.424 68 L N 5.766 127.078 121.223 0.148 0.000 2.295 68 L HA 0.779 5.119 4.340 -0.000 0.000 0.285 68 L C -0.494 176.522 176.870 0.243 0.000 1.035 68 L CA 0.038 54.999 54.840 0.202 0.000 0.806 68 L CB 1.774 43.979 42.059 0.244 0.000 1.214 68 L HN 0.477 nan 8.230 nan 0.000 0.426 69 V N 4.671 124.730 119.914 0.242 0.000 2.513 69 V HA 0.455 4.574 4.120 -0.000 0.000 0.299 69 V C -0.937 175.378 176.094 0.369 0.000 1.035 69 V CA -0.639 61.820 62.300 0.265 0.000 0.889 69 V CB 1.770 33.688 31.823 0.159 0.000 0.988 69 V HN 0.782 nan 8.190 nan 0.000 0.440 70 W N 5.340 126.786 121.300 0.244 0.000 2.781 70 W HA 0.488 5.148 4.660 -0.000 0.000 0.333 70 W C -1.945 174.815 176.519 0.402 0.000 1.047 70 W CA -1.213 56.336 57.345 0.340 0.000 1.236 70 W CB 2.070 31.637 29.460 0.179 0.000 1.394 70 W HN 0.742 nan 8.180 nan 0.000 0.466 71 W N 6.025 127.475 121.300 0.250 0.000 2.715 71 W HA 0.581 5.240 4.660 -0.000 0.000 0.331 71 W C -0.617 176.110 176.519 0.348 0.000 1.031 71 W CA -0.248 57.280 57.345 0.305 0.000 1.237 71 W CB 1.642 31.177 29.460 0.125 0.000 1.378 71 W HN 0.541 nan 8.180 nan 0.000 0.454 72 G N 2.526 111.551 108.800 0.375 0.000 2.725 72 G HA2 0.449 4.409 3.960 -0.000 0.000 0.288 72 G HA3 0.449 4.409 3.960 -0.000 0.000 0.288 72 G C -1.417 173.350 174.900 -0.220 0.000 1.399 72 G CA -0.259 45.048 45.100 0.344 0.000 0.859 72 G HN 0.730 nan 8.290 nan 0.000 0.479 73 H N -1.006 117.781 119.070 -0.472 0.000 1.813 73 H HA 0.037 4.592 4.556 -0.000 0.000 0.130 73 H C 1.403 176.523 175.328 -0.345 0.000 1.170 73 H CA 0.572 56.387 56.048 -0.388 0.000 1.074 73 H CB 0.223 29.974 29.762 -0.018 0.000 0.605 73 H HN 0.369 nan 8.280 nan 0.000 0.260 74 I N -0.344 120.021 120.570 -0.341 0.000 3.956 74 I HA 0.547 4.717 4.170 -0.000 0.000 0.333 74 I C 0.574 176.555 176.117 -0.227 0.000 1.302 74 I CA 0.678 61.758 61.300 -0.366 0.000 1.122 74 I CB 1.276 39.038 38.000 -0.398 0.000 1.013 74 I HN 0.194 nan 8.210 nan 0.000 0.405 75 A N -0.040 122.658 122.820 -0.204 0.000 2.676 75 A HA 0.336 4.655 4.320 -0.000 0.000 0.258 75 A C 0.824 178.420 177.584 0.020 0.000 0.898 75 A CA -0.429 51.565 52.037 -0.071 0.000 1.087 75 A CB -0.705 18.272 19.000 -0.038 0.000 1.214 75 A HN 0.307 nan 8.150 nan 0.000 0.474 76 H N 1.497 120.614 119.070 0.078 0.000 2.387 76 H HA -0.154 4.402 4.556 -0.001 0.000 0.299 76 H C 1.500 176.851 175.328 0.037 0.000 1.090 76 H CA 1.906 58.010 56.048 0.093 0.000 1.332 76 H CB 0.086 29.872 29.762 0.040 0.000 1.386 76 H HN 0.787 nan 8.280 nan 0.000 0.516 77 D N 1.014 121.489 120.400 0.125 0.000 2.264 77 D HA -0.135 4.504 4.640 -0.000 0.000 0.208 77 D C 1.113 177.448 176.300 0.057 0.000 0.966 77 D CA 0.610 54.644 54.000 0.056 0.000 0.864 77 D CB -0.334 40.478 40.800 0.021 0.000 0.933 77 D HN 0.492 nan 8.370 nan 0.000 0.499 78 E N 0.451 120.691 120.200 0.067 0.000 2.502 78 E HA 0.074 4.424 4.350 -0.000 0.000 0.194 78 E C 0.198 176.834 176.600 0.060 0.000 1.062 78 E CA -0.131 56.313 56.400 0.075 0.000 0.867 78 E CB 0.795 30.537 29.700 0.071 0.000 0.888 78 E HN 0.120 nan 8.360 nan 0.000 0.510 79 V N 3.472 123.395 119.914 0.016 0.000 2.470 79 V HA -0.001 4.119 4.120 -0.000 0.000 0.276 79 V C 0.560 176.729 176.094 0.126 0.000 1.040 79 V CA -0.229 62.022 62.300 -0.082 0.000 1.008 79 V CB 0.479 32.298 31.823 -0.008 0.000 0.990 79 V HN 0.062 nan 8.190 nan 0.000 0.477 80 K N 3.627 124.246 120.400 0.366 0.000 2.401 80 K HA 0.067 4.387 4.320 -0.000 0.000 0.278 80 K C 0.868 177.549 176.600 0.135 0.000 1.018 80 K CA -0.071 56.360 56.287 0.240 0.000 0.981 80 K CB 0.653 33.303 32.500 0.249 0.000 0.933 80 K HN 0.553 nan 8.250 nan 0.000 0.477 81 D N 2.018 122.458 120.400 0.067 0.000 2.158 81 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 81 D C 1.542 177.858 176.300 0.026 0.000 0.995 81 D CA 1.289 55.301 54.000 0.020 0.000 0.846 81 D CB 0.215 41.014 40.800 -0.002 0.000 0.941 81 D HN 0.691 nan 8.370 nan 0.000 0.456 82 E N 0.431 120.658 120.200 0.044 0.000 2.097 82 E HA -0.169 4.180 4.350 -0.000 0.000 0.196 82 E C 1.992 178.628 176.600 0.060 0.000 1.000 82 E CA 0.995 57.420 56.400 0.042 0.000 0.804 82 E CB 0.171 29.895 29.700 0.039 0.000 0.740 82 E HN 0.055 nan 8.360 nan 0.000 0.454 83 V N 0.249 120.222 119.914 0.099 0.000 2.379 83 V HA -0.200 3.919 4.120 -0.000 0.000 0.245 83 V C 2.407 178.553 176.094 0.086 0.000 1.044 83 V CA 1.260 63.639 62.300 0.132 0.000 1.036 83 V CB -0.130 31.854 31.823 0.269 0.000 0.664 83 V HN 0.202 nan 8.190 nan 0.000 0.453 84 V N -0.074 119.864 119.914 0.040 0.000 2.287 84 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 84 V C 2.633 178.721 176.094 -0.009 0.000 1.053 84 V CA 1.957 64.231 62.300 -0.044 0.000 1.027 84 V CB -0.682 31.084 31.823 -0.095 0.000 0.646 84 V HN 0.545 nan 8.190 nan 0.000 0.447 85 E N -0.012 120.190 120.200 0.003 0.000 2.085 85 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 85 E C 2.316 178.964 176.600 0.080 0.000 0.994 85 E CA 1.412 57.832 56.400 0.032 0.000 0.801 85 E CB -0.352 29.355 29.700 0.012 0.000 0.743 85 E HN 0.527 nan 8.360 nan 0.000 0.453 86 R N 0.634 121.173 120.500 0.065 0.000 2.083 86 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 86 R C 2.432 178.774 176.300 0.070 0.000 1.137 86 R CA 1.481 57.622 56.100 0.068 0.000 0.951 86 R CB -0.161 30.181 30.300 0.070 0.000 0.851 86 R HN 0.009 nan 8.270 nan 0.000 0.434 87 V N 0.506 120.462 119.914 0.070 0.000 2.295 87 V HA -0.297 3.822 4.120 -0.000 0.000 0.246 87 V C 2.443 178.567 176.094 0.051 0.000 1.049 87 V CA 2.175 64.510 62.300 0.059 0.000 1.024 87 V CB -0.920 30.920 31.823 0.029 0.000 0.648 87 V HN 0.529 nan 8.190 nan 0.000 0.447 88 H N 0.753 119.801 119.070 -0.038 0.000 2.319 88 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 88 H C 2.620 177.943 175.328 -0.009 0.000 1.097 88 H CA 2.218 58.242 56.048 -0.039 0.000 1.285 88 H CB 0.090 29.816 29.762 -0.059 0.000 1.368 88 H HN 0.319 nan 8.280 nan 0.000 0.495 89 R N -0.191 120.318 120.500 0.015 0.000 2.096 89 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 89 R C 2.633 178.911 176.300 -0.038 0.000 1.127 89 R CA 0.781 56.867 56.100 -0.023 0.000 0.968 89 R CB 0.032 30.359 30.300 0.046 0.000 0.861 89 R HN 0.256 nan 8.270 nan 0.000 0.440 90 R N 0.308 120.802 120.500 -0.010 0.000 2.075 90 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 90 R C 2.304 178.594 176.300 -0.016 0.000 1.126 90 R CA 0.954 57.057 56.100 0.004 0.000 0.963 90 R CB -0.762 29.558 30.300 0.033 0.000 0.858 90 R HN 0.111 nan 8.270 nan 0.000 0.435 91 V N 1.929 121.819 119.914 -0.040 0.000 2.287 91 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 91 V C 2.523 178.574 176.094 -0.072 0.000 1.053 91 V CA 1.638 63.912 62.300 -0.043 0.000 1.027 91 V CB -0.566 31.227 31.823 -0.050 0.000 0.646 91 V HN 0.222 nan 8.190 nan 0.000 0.447 92 L N -0.263 120.871 121.223 -0.148 0.000 2.127 92 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 92 L C 2.352 179.204 176.870 -0.031 0.000 1.089 92 L CA 1.587 56.365 54.840 -0.104 0.000 0.757 92 L CB -0.662 41.304 42.059 -0.154 0.000 0.899 92 L HN 0.426 nan 8.230 nan 0.000 0.434 93 E N -0.454 119.731 120.200 -0.024 0.000 2.481 93 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 93 E C 1.382 177.974 176.600 -0.013 0.000 1.047 93 E CA 0.508 56.903 56.400 -0.008 0.000 0.867 93 E CB 0.258 29.957 29.700 -0.000 0.000 0.858 93 E HN 0.582 nan 8.360 nan 0.000 0.513 94 G N 1.194 109.985 108.800 -0.015 0.000 2.227 94 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.168 94 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.168 94 G C 0.159 175.053 174.900 -0.011 0.000 1.006 94 G CA -0.157 44.932 45.100 -0.019 0.000 0.684 94 G HN 0.177 nan 8.290 nan 0.000 0.489 95 M N 1.956 121.560 119.600 0.005 0.000 2.239 95 M HA 0.497 4.977 4.480 -0.000 0.000 0.348 95 M C 1.062 177.385 176.300 0.038 0.000 1.239 95 M CA 0.754 56.069 55.300 0.026 0.000 1.114 95 M CB 0.442 33.068 32.600 0.042 0.000 1.641 95 M HN 0.281 nan 8.290 nan 0.000 0.453 96 G N 3.980 112.810 108.800 0.050 0.000 2.507 96 G HA2 0.525 4.484 3.960 -0.000 0.000 0.271 96 G HA3 0.525 4.484 3.960 -0.000 0.000 0.271 96 G C -1.684 173.303 174.900 0.145 0.000 1.189 96 G CA -0.653 44.496 45.100 0.081 0.000 0.859 96 G HN 0.686 nan 8.290 nan 0.000 0.542 97 L N 1.333 122.686 121.223 0.216 0.000 2.505 97 L HA 0.528 4.868 4.340 -0.000 0.000 0.266 97 L C -1.384 175.684 176.870 0.331 0.000 0.954 97 L CA -0.755 54.236 54.840 0.252 0.000 0.852 97 L CB 1.974 44.167 42.059 0.223 0.000 1.282 97 L HN 0.310 nan 8.230 nan 0.000 0.403 98 I N 6.326 127.088 120.570 0.320 0.000 2.354 98 I HA 0.430 4.599 4.170 -0.000 0.000 0.286 98 I C -0.358 175.930 176.117 0.285 0.000 1.007 98 I CA -0.666 60.838 61.300 0.340 0.000 1.167 98 I CB 1.565 39.761 38.000 0.326 0.000 1.320 98 I HN 0.238 nan 8.210 nan 0.000 0.458 99 V N 7.449 127.482 119.914 0.198 0.000 2.394 99 V HA 0.475 4.594 4.120 -0.000 0.000 0.282 99 V C 0.182 176.287 176.094 0.019 0.000 1.031 99 V CA -0.573 61.811 62.300 0.140 0.000 0.881 99 V CB 2.086 33.863 31.823 -0.076 0.000 0.982 99 V HN 0.434 nan 8.190 nan 0.000 0.451 100 L N 4.695 126.001 121.223 0.139 0.000 2.341 100 L HA 0.608 4.947 4.340 -0.000 0.000 0.278 100 L C 0.525 177.460 176.870 0.109 0.000 1.005 100 L CA -0.440 54.468 54.840 0.114 0.000 0.818 100 L CB 1.322 43.617 42.059 0.393 0.000 1.259 100 L HN 0.919 nan 8.230 nan 0.000 0.418 101 H N 2.099 121.115 119.070 -0.089 0.000 1.452 101 H HA -0.374 4.182 4.556 -0.000 0.000 0.090 101 H C 1.487 176.919 175.328 0.173 0.000 0.836 101 H CA 1.979 58.028 56.048 0.002 0.000 1.901 101 H CB -0.824 28.930 29.762 -0.013 0.000 2.257 101 H HN 0.710 nan 8.280 nan 0.000 0.961 102 S N 0.120 115.590 115.700 -0.383 0.000 2.595 102 S HA 0.026 4.496 4.470 -0.000 0.000 0.235 102 S C 2.196 176.697 174.600 -0.164 0.000 0.974 102 S CA 0.760 58.772 58.200 -0.313 0.000 0.942 102 S CB -0.517 62.385 63.200 -0.497 0.000 0.766 102 S HN 0.812 nan 8.310 nan 0.000 0.536 103 G N 2.273 111.030 108.800 -0.071 0.000 2.501 103 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 103 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 103 G C 1.095 175.988 174.900 -0.011 0.000 1.114 103 G CA 0.939 46.122 45.100 0.140 0.000 0.757 103 G HN 0.927 nan 8.290 nan 0.000 0.559 104 H N -1.471 117.599 119.070 0.001 0.000 2.426 104 H HA -0.041 4.514 4.556 -0.000 0.000 0.298 104 H C 1.354 176.733 175.328 0.085 0.000 1.107 104 H CA 1.169 57.191 56.048 -0.043 0.000 1.298 104 H CB -0.407 29.238 29.762 -0.196 0.000 1.377 104 H HN 0.280 nan 8.280 nan 0.000 0.519 105 F N 1.957 121.409 119.950 -0.830 0.000 2.639 105 F HA 0.270 4.797 4.527 -0.000 0.000 0.300 105 F C 0.585 175.755 175.800 -1.050 0.000 1.109 105 F CA -0.688 56.840 58.000 -0.785 0.000 1.335 105 F CB -0.512 38.023 39.000 -0.776 0.000 1.014 105 F HN 0.251 nan 8.300 nan 0.000 0.537 106 S N -0.677 114.679 115.700 -0.573 0.000 2.579 106 S HA 0.095 4.565 4.470 -0.000 0.000 0.275 106 S C 1.405 175.820 174.600 -0.308 0.000 1.345 106 S CA -0.565 57.380 58.200 -0.424 0.000 1.031 106 S CB 1.253 64.253 63.200 -0.334 0.000 0.892 106 S HN 0.322 nan 8.310 nan 0.000 0.529 107 K N 0.486 120.733 120.400 -0.256 0.000 2.063 107 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 107 K C 1.816 178.253 176.600 -0.272 0.000 1.048 107 K CA 1.393 57.545 56.287 -0.224 0.000 0.928 107 K CB -0.475 31.924 32.500 -0.168 0.000 0.713 107 K HN 0.625 nan 8.250 nan 0.000 0.442 108 I N 0.593 120.917 120.570 -0.410 0.000 2.252 108 I HA -0.214 3.955 4.170 -0.000 0.000 0.245 108 I C 1.872 177.862 176.117 -0.211 0.000 1.102 108 I CA 1.120 62.202 61.300 -0.364 0.000 1.385 108 I CB -0.244 37.383 38.000 -0.622 0.000 1.064 108 I HN 0.025 nan 8.210 nan 0.000 0.414 109 F N 1.533 121.269 119.950 -0.358 0.000 2.113 109 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 109 F C 2.388 178.054 175.800 -0.223 0.000 1.103 109 F CA 1.797 59.651 58.000 -0.243 0.000 1.248 109 F CB -0.518 38.375 39.000 -0.178 0.000 0.999 109 F HN -0.038 nan 8.300 nan 0.000 0.475 110 K N 0.150 120.416 120.400 -0.224 0.000 2.103 110 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 110 K C 2.212 178.639 176.600 -0.288 0.000 1.048 110 K CA 1.803 57.926 56.287 -0.273 0.000 0.930 110 K CB -0.262 32.143 32.500 -0.159 0.000 0.716 110 K HN 0.224 nan 8.250 nan 0.000 0.444 111 K N 1.128 121.379 120.400 -0.248 0.000 2.026 111 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 111 K C 2.012 178.487 176.600 -0.207 0.000 1.048 111 K CA 1.065 57.209 56.287 -0.238 0.000 0.929 111 K CB -0.006 32.336 32.500 -0.262 0.000 0.713 111 K HN 0.030 nan 8.250 nan 0.000 0.439 112 L N 0.448 121.557 121.223 -0.190 0.000 2.141 112 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 112 L C 2.466 179.148 176.870 -0.314 0.000 1.094 112 L CA 0.628 55.375 54.840 -0.155 0.000 0.763 112 L CB -0.208 41.769 42.059 -0.137 0.000 0.908 112 L HN 0.276 nan 8.230 nan 0.000 0.437 113 M N -0.991 118.292 119.600 -0.528 0.000 2.236 113 M HA 0.097 4.577 4.480 -0.000 0.000 0.266 113 M C 1.786 177.881 176.300 -0.340 0.000 1.070 113 M CA 1.292 56.244 55.300 -0.580 0.000 1.137 113 M CB -1.165 30.890 32.600 -0.908 0.000 1.378 113 M HN 0.395 nan 8.290 nan 0.000 0.426 114 G N 1.796 110.432 108.800 -0.273 0.000 2.143 114 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 114 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 114 G C 0.358 175.165 174.900 -0.156 0.000 0.991 114 G CA 0.794 45.784 45.100 -0.182 0.000 0.689 114 G HN 0.631 nan 8.290 nan 0.000 0.522 115 T N -4.731 109.709 114.554 -0.191 0.000 2.742 115 T HA 0.701 5.051 4.350 -0.000 0.000 0.282 115 T C 1.472 176.108 174.700 -0.108 0.000 1.025 115 T CA 0.841 62.860 62.100 -0.135 0.000 1.020 115 T CB 1.289 70.060 68.868 -0.161 0.000 1.317 115 T HN 0.886 nan 8.240 nan 0.000 0.538 116 T N -2.397 112.136 114.554 -0.035 0.000 2.942 116 T HA 0.024 4.374 4.350 -0.000 0.000 0.265 116 T C 1.431 176.222 174.700 0.152 0.000 1.062 116 T CA 0.881 63.007 62.100 0.044 0.000 1.139 116 T CB -1.281 67.644 68.868 0.095 0.000 0.883 116 T HN 1.113 nan 8.240 nan 0.000 0.468 117 C N 1.681 121.013 119.300 0.053 0.000 4.417 117 C HA -0.127 4.332 4.460 -0.000 0.000 0.284 117 C C 0.562 175.725 174.990 0.288 0.000 1.379 117 C CA -0.047 59.039 59.018 0.114 0.000 1.918 117 C CB -3.322 24.537 27.740 0.198 0.000 1.280 117 C HN 0.825 nan 8.230 nan 0.000 0.783 118 N N 0.572 119.440 118.700 0.280 0.000 2.408 118 N HA 0.793 5.533 4.740 -0.000 0.000 0.260 118 N C -0.268 175.299 175.510 0.094 0.000 1.242 118 N CA 0.519 53.721 53.050 0.254 0.000 0.959 118 N CB 0.660 39.365 38.487 0.363 0.000 1.201 118 N HN 0.607 nan 8.380 nan 0.000 0.511 119 L N -2.540 118.685 121.223 0.003 0.000 2.999 119 L HA 0.573 4.912 4.340 -0.000 0.000 0.274 119 L C -0.695 176.190 176.870 0.026 0.000 1.044 119 L CA -0.979 53.840 54.840 -0.035 0.000 0.943 119 L CB 0.491 42.349 42.059 -0.335 0.000 1.522 119 L HN 0.296 nan 8.230 nan 0.000 0.400 120 K N 0.877 121.293 120.400 0.027 0.000 2.118 120 K HA 0.716 5.035 4.320 -0.000 0.000 0.264 120 K C -1.314 175.294 176.600 0.012 0.000 1.000 120 K CA -0.353 55.936 56.287 0.005 0.000 0.929 120 K CB 1.229 33.715 32.500 -0.025 0.000 1.021 120 K HN 0.737 nan 8.250 nan 0.000 0.463 121 W N 0.762 121.967 121.300 -0.158 0.000 3.025 121 W HA 0.606 5.266 4.660 -0.001 0.000 0.343 121 W C -1.637 174.807 176.519 -0.124 0.000 1.246 121 W CA -0.942 56.307 57.345 -0.159 0.000 1.178 121 W CB 1.195 30.578 29.460 -0.129 0.000 1.463 121 W HN 0.617 nan 8.180 nan 0.000 0.578 122 R N 1.562 122.095 120.500 0.055 0.000 2.563 122 R HA 0.202 4.541 4.340 -0.000 0.000 0.262 122 R C -1.719 174.640 176.300 0.098 0.000 1.128 122 R CA -0.388 55.648 56.100 -0.106 0.000 0.969 122 R CB 2.427 32.606 30.300 -0.201 0.000 1.251 122 R HN 0.679 nan 8.270 nan 0.000 0.442 123 E N 3.163 123.462 120.200 0.166 0.000 2.028 123 E HA 0.448 4.798 4.350 -0.000 0.000 0.266 123 E C -0.807 175.851 176.600 0.097 0.000 0.962 123 E CA -0.028 56.455 56.400 0.140 0.000 0.784 123 E CB 1.289 31.118 29.700 0.215 0.000 1.114 123 E HN 0.665 nan 8.360 nan 0.000 0.414 124 A N 4.407 127.264 122.820 0.062 0.000 2.592 124 A HA 0.201 4.521 4.320 -0.000 0.000 0.290 124 A C -0.180 177.432 177.584 0.047 0.000 0.998 124 A CA -0.272 51.791 52.037 0.044 0.000 0.983 124 A CB 0.354 19.348 19.000 -0.010 0.000 1.240 124 A HN 0.707 nan 8.150 nan 0.000 0.535 125 D N 0.937 121.384 120.400 0.080 0.000 2.772 125 D HA -0.174 4.466 4.640 -0.000 0.000 0.233 125 D C 0.264 176.506 176.300 -0.096 0.000 1.143 125 D CA 1.730 55.723 54.000 -0.011 0.000 0.700 125 D CB -1.433 39.426 40.800 0.098 0.000 1.076 125 D HN 0.939 nan 8.370 nan 0.000 0.430 126 E N -0.424 119.720 120.200 -0.094 0.000 2.250 126 E HA 0.440 4.789 4.350 -0.000 0.000 0.265 126 E C 0.150 176.736 176.600 -0.023 0.000 1.033 126 E CA -1.030 55.350 56.400 -0.034 0.000 0.888 126 E CB 1.940 31.636 29.700 -0.008 0.000 1.151 126 E HN 0.050 nan 8.360 nan 0.000 0.412 127 K N 0.861 121.286 120.400 0.042 0.000 2.270 127 K HA 0.042 4.362 4.320 -0.000 0.000 0.276 127 K C -0.676 175.983 176.600 0.099 0.000 1.023 127 K CA -0.140 56.184 56.287 0.061 0.000 0.955 127 K CB 0.897 33.475 32.500 0.131 0.000 0.975 127 K HN 0.615 nan 8.250 nan 0.000 0.471 128 E N 3.386 123.566 120.200 -0.034 0.000 2.256 128 E HA 0.223 4.573 4.350 -0.000 0.000 0.268 128 E C -1.563 174.919 176.600 -0.197 0.000 0.877 128 E CA -0.904 55.343 56.400 -0.255 0.000 0.757 128 E CB 1.439 30.922 29.700 -0.362 0.000 1.183 128 E HN 0.514 nan 8.360 nan 0.000 0.418 129 R N 5.123 125.517 120.500 -0.176 0.000 2.435 129 R HA 0.325 4.665 4.340 -0.000 0.000 0.308 129 R C -1.437 174.718 176.300 -0.243 0.000 0.975 129 R CA -0.644 55.284 56.100 -0.286 0.000 0.867 129 R CB 0.601 30.620 30.300 -0.467 0.000 1.171 129 R HN 0.428 nan 8.270 nan 0.000 0.470 130 L N 5.249 126.349 121.223 -0.206 0.000 2.268 130 L HA 0.367 4.707 4.340 -0.000 0.000 0.289 130 L C -0.720 176.262 176.870 0.187 0.000 1.064 130 L CA -0.096 54.750 54.840 0.011 0.000 0.824 130 L CB 0.436 42.409 42.059 -0.142 0.000 1.202 130 L HN 0.479 nan 8.230 nan 0.000 0.433 131 W N 3.055 124.539 121.300 0.308 0.000 2.365 131 W HA 0.478 5.137 4.660 -0.001 0.000 0.316 131 W C -0.124 176.559 176.519 0.274 0.000 1.164 131 W CA -0.600 56.910 57.345 0.274 0.000 1.204 131 W CB 1.116 30.666 29.460 0.150 0.000 1.213 131 W HN 0.099 nan 8.180 nan 0.000 0.539 132 V N 5.077 125.217 119.914 0.376 0.000 2.508 132 V HA 0.018 4.138 4.120 -0.000 0.000 0.281 132 V C 0.666 176.802 176.094 0.070 0.000 1.041 132 V CA -0.082 62.224 62.300 0.010 0.000 1.016 132 V CB 0.723 32.516 31.823 -0.051 0.000 0.984 132 V HN 0.594 nan 8.190 nan 0.000 0.478 133 V N 1.805 121.700 119.914 -0.032 0.000 3.432 133 V HA 0.643 4.763 4.120 -0.000 0.000 0.298 133 V C 0.712 176.781 176.094 -0.041 0.000 1.464 133 V CA 0.499 62.801 62.300 0.003 0.000 1.046 133 V CB 0.572 32.419 31.823 0.040 0.000 0.887 133 V HN 0.808 nan 8.190 nan 0.000 0.441 134 A N 1.943 124.702 122.820 -0.101 0.000 3.159 134 A HA 0.704 5.024 4.320 -0.000 0.000 0.330 134 A C -1.303 176.244 177.584 -0.062 0.000 1.032 134 A CA -0.874 51.120 52.037 -0.072 0.000 0.841 134 A CB 0.470 19.405 19.000 -0.108 0.000 1.093 134 A HN 0.298 nan 8.150 nan 0.000 0.478 135 P HA -0.066 nan 4.420 nan 0.000 0.230 135 P C 1.142 178.433 177.300 -0.016 0.000 1.158 135 P CA 1.582 64.666 63.100 -0.027 0.000 0.769 135 P CB 0.232 31.932 31.700 -0.001 0.000 0.807 136 G N -1.607 107.189 108.800 -0.006 0.000 3.126 136 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.224 136 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.224 136 G C 0.467 175.353 174.900 -0.023 0.000 1.142 136 G CA -0.049 45.044 45.100 -0.011 0.000 0.759 136 G HN 0.302 nan 8.290 nan 0.000 0.550 137 H N 1.173 120.179 119.070 -0.107 0.000 2.732 137 H HA 0.131 4.687 4.556 -0.000 0.000 0.351 137 H C -1.484 173.760 175.328 -0.141 0.000 1.090 137 H CA -1.270 54.692 56.048 -0.144 0.000 1.431 137 H CB 2.131 31.746 29.762 -0.245 0.000 1.447 137 H HN -0.086 nan 8.280 nan 0.000 0.582 138 P HA -0.125 nan 4.420 nan 0.000 0.218 138 P C 1.590 178.896 177.300 0.011 0.000 1.146 138 P CA 1.122 64.182 63.100 -0.066 0.000 0.813 138 P CB 0.177 31.863 31.700 -0.023 0.000 0.778 139 I N -0.983 119.618 120.570 0.052 0.000 2.454 139 I HA -0.136 4.033 4.170 -0.000 0.000 0.254 139 I C 1.539 177.583 176.117 -0.122 0.000 1.156 139 I CA 1.192 62.375 61.300 -0.196 0.000 1.433 139 I CB -0.267 37.343 38.000 -0.651 0.000 1.082 139 I HN -0.089 nan 8.210 nan 0.000 0.432 140 V N -1.950 117.913 119.914 -0.084 0.000 3.249 140 V HA 0.207 4.327 4.120 -0.000 0.000 0.338 140 V C 0.546 176.638 176.094 -0.004 0.000 1.363 140 V CA -0.467 61.801 62.300 -0.053 0.000 1.205 140 V CB -0.541 31.188 31.823 -0.157 0.000 1.164 140 V HN 0.133 nan 8.190 nan 0.000 0.458 141 E N 2.290 122.495 120.200 0.009 0.000 2.493 141 E HA 0.391 4.741 4.350 -0.000 0.000 0.255 141 E C 1.367 177.991 176.600 0.040 0.000 0.999 141 E CA 1.178 57.592 56.400 0.023 0.000 0.934 141 E CB -0.006 29.713 29.700 0.032 0.000 0.940 141 E HN 0.956 nan 8.360 nan 0.000 0.473 142 G N 4.384 113.203 108.800 0.032 0.000 2.159 142 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.256 142 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.256 142 G C 0.087 175.013 174.900 0.043 0.000 0.977 142 G CA 0.146 45.270 45.100 0.039 0.000 0.652 142 G HN 0.455 nan 8.290 nan 0.000 0.531 143 I N 1.354 121.950 120.570 0.043 0.000 2.460 143 I HA 0.564 4.734 4.170 -0.000 0.000 0.298 143 I C 1.442 177.569 176.117 0.017 0.000 0.989 143 I CA -0.095 61.239 61.300 0.057 0.000 1.173 143 I CB 0.891 38.964 38.000 0.120 0.000 1.338 143 I HN 0.111 nan 8.210 nan 0.000 0.456 144 G N 6.173 114.959 108.800 -0.022 0.000 2.489 144 G HA2 0.272 4.231 3.960 -0.000 0.000 0.271 144 G HA3 0.272 4.231 3.960 -0.000 0.000 0.271 144 G C -1.421 173.437 174.900 -0.071 0.000 1.427 144 G CA -0.362 44.685 45.100 -0.088 0.000 1.057 144 G HN 0.500 nan 8.290 nan 0.000 0.532 145 P HA 0.040 nan 4.420 nan 0.000 0.223 145 P C -0.468 176.894 177.300 0.102 0.000 1.151 145 P CA 1.230 64.363 63.100 0.055 0.000 0.787 145 P CB -0.060 31.734 31.700 0.156 0.000 0.788 146 Y N -2.817 117.396 120.300 -0.145 0.000 2.656 146 Y HA 0.648 5.198 4.550 -0.000 0.000 0.334 146 Y C -1.075 174.723 175.900 -0.170 0.000 1.179 146 Y CA -1.932 56.005 58.100 -0.272 0.000 1.050 146 Y CB 0.364 38.258 38.460 -0.943 0.000 1.308 146 Y HN -0.366 nan 8.280 nan 0.000 0.456 147 I N 1.910 122.528 120.570 0.080 0.000 2.404 147 I HA 0.398 4.568 4.170 -0.000 0.000 0.293 147 I C -0.747 175.347 176.117 -0.038 0.000 0.992 147 I CA -0.696 60.594 61.300 -0.017 0.000 1.149 147 I CB 2.009 39.940 38.000 -0.116 0.000 1.315 147 I HN 0.736 nan 8.210 nan 0.000 0.446 148 E N 6.980 127.172 120.200 -0.014 0.000 2.176 148 E HA 0.582 4.931 4.350 -0.000 0.000 0.267 148 E C -1.649 174.885 176.600 -0.110 0.000 0.893 148 E CA -0.625 55.740 56.400 -0.058 0.000 0.761 148 E CB 1.478 31.203 29.700 0.041 0.000 1.133 148 E HN 0.500 nan 8.360 nan 0.000 0.409 149 L N 4.531 125.658 121.223 -0.161 0.000 2.325 149 L HA 0.312 4.652 4.340 -0.000 0.000 0.281 149 L C 1.012 177.816 176.870 -0.111 0.000 1.004 149 L CA -0.800 53.945 54.840 -0.158 0.000 0.823 149 L CB 1.690 43.603 42.059 -0.244 0.000 1.236 149 L HN 0.617 nan 8.230 nan 0.000 0.415 150 E N 1.570 121.727 120.200 -0.071 0.000 2.150 150 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 150 E C -0.084 176.443 176.600 -0.122 0.000 0.985 150 E CA 1.055 57.417 56.400 -0.063 0.000 0.814 150 E CB 0.262 29.945 29.700 -0.029 0.000 0.752 150 E HN 0.594 nan 8.360 nan 0.000 0.466 151 Q N -0.223 119.435 119.800 -0.236 0.000 2.289 151 Q HA 0.373 4.713 4.340 -0.000 0.000 0.270 151 Q C -0.616 174.915 176.000 -0.782 0.000 1.038 151 Q CA -0.405 55.114 55.803 -0.474 0.000 0.812 151 Q CB 2.718 31.138 28.738 -0.531 0.000 1.300 151 Q HN -0.131 nan 8.270 nan 0.000 0.427 152 E N 1.091 120.849 120.200 -0.736 0.000 2.437 152 E HA 0.151 4.501 4.350 -0.000 0.000 0.280 152 E C -1.615 174.821 176.600 -0.273 0.000 1.044 152 E CA -0.566 55.487 56.400 -0.577 0.000 0.826 152 E CB 2.222 31.773 29.700 -0.248 0.000 1.358 152 E HN 0.628 nan 8.360 nan 0.000 0.459 153 E N 1.771 121.922 120.200 -0.082 0.000 2.289 153 E HA 0.133 4.482 4.350 -0.000 0.000 0.278 153 E C -0.173 176.249 176.600 -0.297 0.000 1.032 153 E CA -0.403 55.902 56.400 -0.158 0.000 0.854 153 E CB 0.671 30.169 29.700 -0.336 0.000 1.046 153 E HN 0.241 nan 8.360 nan 0.000 0.409 154 M N 5.543 124.903 119.600 -0.399 0.000 2.188 154 M HA 0.128 4.607 4.480 -0.000 0.000 0.354 154 M C -1.796 174.172 176.300 -0.554 0.000 1.342 154 M CA -0.044 54.684 55.300 -0.953 0.000 1.117 154 M CB 0.013 32.102 32.600 -0.851 0.000 1.670 154 M HN 0.494 nan 8.290 nan 0.000 0.466 155 Y N 2.580 122.302 120.300 -0.963 0.000 2.409 155 Y HA 0.765 5.315 4.550 -0.000 0.000 0.339 155 Y C 0.672 176.160 175.900 -0.686 0.000 1.033 155 Y CA -1.522 56.055 58.100 -0.872 0.000 1.094 155 Y CB 1.810 39.368 38.460 -1.503 0.000 1.210 155 Y HN 0.778 nan 8.280 nan 0.000 0.456 156 G N 1.730 110.472 108.800 -0.096 0.000 2.612 156 G HA2 0.445 4.405 3.960 -0.000 0.000 0.298 156 G HA3 0.445 4.405 3.960 -0.000 0.000 0.298 156 G C -1.053 174.048 174.900 0.335 0.000 1.336 156 G CA -0.867 44.339 45.100 0.177 0.000 0.953 156 G HN 0.359 nan 8.290 nan 0.000 0.482 157 E N -0.031 120.365 120.200 0.327 0.000 2.404 157 E HA 0.108 4.458 4.350 -0.000 0.000 0.261 157 E C -0.841 175.910 176.600 0.252 0.000 1.074 157 E CA -0.177 56.375 56.400 0.252 0.000 0.917 157 E CB 1.540 31.372 29.700 0.220 0.000 0.965 157 E HN 0.281 nan 8.360 nan 0.000 0.433 158 F N 3.276 123.288 119.950 0.104 0.000 2.427 158 F HA 0.197 4.724 4.527 -0.001 0.000 0.352 158 F C -0.579 175.334 175.800 0.190 0.000 1.100 158 F CA -0.892 57.176 58.000 0.114 0.000 1.191 158 F CB 0.324 39.367 39.000 0.072 0.000 1.128 158 F HN 0.201 nan 8.300 nan 0.000 0.533 159 F N 6.611 126.097 119.950 -0.775 0.000 2.405 159 F HA 0.256 4.783 4.527 -0.001 0.000 0.355 159 F C -0.192 174.884 175.800 -1.206 0.000 1.121 159 F CA -1.613 55.971 58.000 -0.693 0.000 1.112 159 F CB 0.331 38.961 39.000 -0.617 0.000 1.126 159 F HN 0.459 nan 8.300 nan 0.000 0.481 160 D N 7.705 127.682 120.400 -0.706 0.000 2.558 160 D HA 0.220 4.859 4.640 -0.000 0.000 0.221 160 D C -0.420 175.538 176.300 -0.569 0.000 1.143 160 D CA 0.073 53.707 54.000 -0.609 0.000 1.010 160 D CB -0.665 40.094 40.800 -0.068 0.000 1.068 160 D HN 0.490 nan 8.370 nan 0.000 0.511 161 I N -1.537 118.590 120.570 -0.739 0.000 2.892 161 I HA 0.693 4.863 4.170 -0.000 0.000 0.306 161 I C -2.428 173.543 176.117 -0.243 0.000 1.078 161 I CA -2.767 58.183 61.300 -0.583 0.000 1.032 161 I CB 1.618 39.121 38.000 -0.828 0.000 1.229 161 I HN -0.147 nan 8.210 nan 0.000 0.435 162 P HA 0.016 nan 4.420 nan 0.000 0.267 162 P C -0.574 176.796 177.300 0.118 0.000 1.200 162 P CA -0.064 63.038 63.100 0.003 0.000 0.772 162 P CB 0.419 32.116 31.700 -0.004 0.000 0.855 163 E N 3.089 123.350 120.200 0.102 0.000 2.558 163 E HA -0.006 4.343 4.350 -0.000 0.000 0.255 163 E C -1.875 174.784 176.600 0.097 0.000 0.968 163 E CA -1.256 55.196 56.400 0.088 0.000 0.939 163 E CB -0.186 29.554 29.700 0.067 0.000 0.921 163 E HN 0.261 nan 8.360 nan 0.000 0.477 164 P HA -0.004 nan 4.420 nan 0.000 0.269 164 P C -0.147 177.060 177.300 -0.155 0.000 1.215 164 P CA -0.244 62.662 63.100 -0.323 0.000 0.780 164 P CB 0.610 32.051 31.700 -0.432 0.000 0.898 165 D N 0.684 120.994 120.400 -0.150 0.000 2.116 165 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 165 D C 0.224 176.505 176.300 -0.033 0.000 0.998 165 D CA 1.699 55.689 54.000 -0.016 0.000 0.836 165 D CB 0.175 41.017 40.800 0.069 0.000 0.951 165 D HN 0.548 nan 8.370 nan 0.000 0.449 166 E N -1.357 118.782 120.200 -0.101 0.000 2.356 166 E HA 0.373 4.722 4.350 -0.000 0.000 0.275 166 E C -1.086 175.435 176.600 -0.131 0.000 0.904 166 E CA -0.480 55.867 56.400 -0.088 0.000 0.757 166 E CB 2.339 31.992 29.700 -0.078 0.000 1.232 166 E HN -0.218 nan 8.360 nan 0.000 0.442 167 T N 2.548 117.054 114.554 -0.080 0.000 2.758 167 T HA 0.257 4.607 4.350 -0.000 0.000 0.285 167 T C 0.795 175.455 174.700 -0.066 0.000 0.981 167 T CA -0.466 61.614 62.100 -0.034 0.000 0.965 167 T CB 0.560 69.436 68.868 0.014 0.000 0.927 167 T HN 0.301 nan 8.240 nan 0.000 0.448 168 I N 1.445 121.979 120.570 -0.059 0.000 2.810 168 I HA 0.324 4.494 4.170 -0.000 0.000 0.262 168 I C 0.197 176.129 176.117 -0.309 0.000 1.131 168 I CA 0.584 61.736 61.300 -0.247 0.000 1.453 168 I CB -0.314 37.505 38.000 -0.303 0.000 1.161 168 I HN 0.469 nan 8.210 nan 0.000 0.444 169 F N 0.345 120.388 119.950 0.155 0.000 2.577 169 F HA 0.601 5.127 4.527 -0.000 0.000 0.318 169 F C -0.115 175.812 175.800 0.211 0.000 1.065 169 F CA -0.717 57.407 58.000 0.207 0.000 0.929 169 F CB 2.072 41.238 39.000 0.276 0.000 1.237 169 F HN -0.330 nan 8.300 nan 0.000 0.468 170 I N 1.448 122.283 120.570 0.442 0.000 2.499 170 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 170 I C -0.746 175.607 176.117 0.394 0.000 1.048 170 I CA -0.427 61.087 61.300 0.357 0.000 1.062 170 I CB 2.064 40.222 38.000 0.264 0.000 1.238 170 I HN 0.445 nan 8.210 nan 0.000 0.426 171 S N 4.513 120.400 115.700 0.313 0.000 2.554 171 S HA 0.327 4.797 4.470 -0.000 0.000 0.278 171 S C -1.081 173.619 174.600 0.167 0.000 1.242 171 S CA -0.429 57.852 58.200 0.135 0.000 1.051 171 S CB 0.992 64.114 63.200 -0.130 0.000 0.986 171 S HN 0.539 nan 8.310 nan 0.000 0.502 172 W N 3.799 125.040 121.300 -0.097 0.000 2.478 172 W HA 0.654 5.314 4.660 -0.000 0.000 0.318 172 W C -1.843 174.441 176.519 -0.392 0.000 1.062 172 W CA -0.786 56.523 57.345 -0.060 0.000 1.210 172 W CB 0.512 30.038 29.460 0.110 0.000 1.325 172 W HN 0.466 nan 8.180 nan 0.000 0.496 173 F N 4.006 123.745 119.950 -0.351 0.000 2.492 173 F HA 0.209 4.736 4.527 -0.000 0.000 0.327 173 F C 1.582 176.732 175.800 -1.083 0.000 1.079 173 F CA -0.793 56.941 58.000 -0.443 0.000 0.967 173 F CB 1.891 40.721 39.000 -0.284 0.000 1.169 173 F HN 0.548 nan 8.300 nan 0.000 0.472 174 E N 1.764 121.680 120.200 -0.474 0.000 2.097 174 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 174 E C 2.069 178.465 176.600 -0.340 0.000 1.000 174 E CA 1.610 57.752 56.400 -0.431 0.000 0.804 174 E CB -0.201 29.497 29.700 -0.002 0.000 0.740 174 E HN 0.935 nan 8.360 nan 0.000 0.454 175 G N -1.174 107.499 108.800 -0.212 0.000 2.679 175 G HA2 0.028 3.988 3.960 -0.000 0.000 0.212 175 G HA3 0.028 3.988 3.960 -0.000 0.000 0.212 175 G C 1.016 175.811 174.900 -0.175 0.000 1.137 175 G CA 0.632 45.636 45.100 -0.160 0.000 0.787 175 G HN 0.551 nan 8.290 nan 0.000 0.534 176 G N -0.958 107.685 108.800 -0.262 0.000 2.367 176 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.181 176 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.181 176 G C 0.050 174.862 174.900 -0.148 0.000 1.000 176 G CA 0.002 44.979 45.100 -0.205 0.000 0.693 176 G HN 0.489 nan 8.290 nan 0.000 0.480 177 E N -0.025 120.115 120.200 -0.100 0.000 2.280 177 E HA 0.689 5.039 4.350 -0.000 0.000 0.261 177 E C 0.560 177.256 176.600 0.160 0.000 1.088 177 E CA -0.088 56.328 56.400 0.026 0.000 0.915 177 E CB 2.319 32.019 29.700 -0.001 0.000 1.141 177 E HN 0.967 nan 8.360 nan 0.000 0.433 178 V N -1.653 118.402 119.914 0.234 0.000 3.126 178 V HA 0.783 4.903 4.120 -0.000 0.000 0.314 178 V C -1.071 175.303 176.094 0.466 0.000 1.138 178 V CA -0.877 61.617 62.300 0.323 0.000 1.034 178 V CB 1.630 33.586 31.823 0.222 0.000 1.075 178 V HN 0.577 nan 8.190 nan 0.000 0.442 179 F N 0.566 120.678 119.950 0.269 0.000 2.635 179 F HA 0.604 5.130 4.527 -0.001 0.000 0.314 179 F C 0.042 175.986 175.800 0.241 0.000 1.119 179 F CA -0.799 57.346 58.000 0.241 0.000 1.000 179 F CB 2.143 41.320 39.000 0.295 0.000 1.278 179 F HN 0.569 nan 8.300 nan 0.000 0.446 180 R N 3.298 123.676 120.500 -0.204 0.000 2.605 180 R HA 0.203 4.543 4.340 -0.000 0.000 0.271 180 R C 0.405 176.813 176.300 0.179 0.000 1.418 180 R CA 0.121 56.223 56.100 0.003 0.000 1.102 180 R CB 0.060 30.347 30.300 -0.021 0.000 1.131 180 R HN 0.574 nan 8.270 nan 0.000 0.554 181 S N 0.527 116.487 115.700 0.435 0.000 2.548 181 S HA 0.098 4.568 4.470 -0.000 0.000 0.215 181 S C 0.805 175.689 174.600 0.473 0.000 0.976 181 S CA 0.039 58.566 58.200 0.544 0.000 0.908 181 S CB 1.028 64.448 63.200 0.367 0.000 0.781 181 S HN 0.693 nan 8.310 nan 0.000 0.519 182 G N 0.395 109.516 108.800 0.534 0.000 2.733 182 G HA2 0.517 4.476 3.960 -0.000 0.000 0.289 182 G HA3 0.517 4.476 3.960 -0.000 0.000 0.289 182 G C -1.183 173.953 174.900 0.394 0.000 1.473 182 G CA -0.335 45.075 45.100 0.517 0.000 1.123 182 G HN 0.241 nan 8.290 nan 0.000 0.544 183 C N 1.996 121.456 119.300 0.267 0.000 2.481 183 C HA 0.819 5.279 4.460 -0.000 0.000 0.324 183 C C 0.498 175.507 174.990 0.031 0.000 1.170 183 C CA -0.733 58.327 59.018 0.070 0.000 1.361 183 C CB 1.039 28.844 27.740 0.109 0.000 1.977 183 C HN 0.994 nan 8.230 nan 0.000 0.459 184 T N 0.124 114.571 114.554 -0.178 0.000 2.934 184 T HA 0.884 5.234 4.350 -0.000 0.000 0.283 184 T C -0.841 173.639 174.700 -0.366 0.000 1.005 184 T CA -0.321 61.759 62.100 -0.033 0.000 1.041 184 T CB 1.010 69.867 68.868 -0.018 0.000 1.042 184 T HN 0.464 nan 8.240 nan 0.000 0.505 185 F N -0.932 119.248 119.950 0.384 0.000 2.654 185 F HA 0.552 5.078 4.527 -0.000 0.000 0.308 185 F C -0.058 175.909 175.800 0.278 0.000 1.108 185 F CA -1.080 57.085 58.000 0.276 0.000 0.957 185 F CB 2.456 41.584 39.000 0.213 0.000 1.309 185 F HN 0.565 nan 8.300 nan 0.000 0.446 186 T N 2.615 117.395 114.554 0.377 0.000 2.807 186 T HA 0.588 4.937 4.350 -0.000 0.000 0.279 186 T C -0.723 174.081 174.700 0.173 0.000 0.993 186 T CA -0.919 61.321 62.100 0.234 0.000 0.970 186 T CB 1.214 70.182 68.868 0.168 0.000 0.950 186 T HN 0.313 nan 8.240 nan 0.000 0.441 187 R N 2.169 122.738 120.500 0.114 0.000 2.473 187 R HA 0.604 4.944 4.340 -0.000 0.000 0.303 187 R C 0.846 177.158 176.300 0.020 0.000 1.002 187 R CA -0.180 55.953 56.100 0.055 0.000 0.884 187 R CB 1.240 31.554 30.300 0.023 0.000 1.173 187 R HN 1.010 nan 8.270 nan 0.000 0.464 188 G N 3.299 112.117 108.800 0.029 0.000 2.622 188 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.307 188 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.307 188 G C 0.648 175.567 174.900 0.031 0.000 1.226 188 G CA 0.583 45.705 45.100 0.038 0.000 0.997 188 G HN 0.575 nan 8.290 nan 0.000 0.551 189 K N 1.386 121.794 120.400 0.012 0.000 2.418 189 K HA 0.258 4.578 4.320 -0.000 0.000 0.195 189 K C 1.528 178.117 176.600 -0.018 0.000 1.035 189 K CA 0.468 56.751 56.287 -0.006 0.000 1.003 189 K CB 0.019 32.508 32.500 -0.018 0.000 0.793 189 K HN 0.657 nan 8.250 nan 0.000 0.494 190 G N 1.371 110.168 108.800 -0.005 0.000 2.395 190 G HA2 0.191 4.150 3.960 -0.000 0.000 0.283 190 G HA3 0.191 4.150 3.960 -0.000 0.000 0.283 190 G C -0.856 174.059 174.900 0.024 0.000 1.178 190 G CA -0.448 44.651 45.100 -0.001 0.000 0.837 190 G HN 0.025 nan 8.290 nan 0.000 0.518 191 K N 0.954 121.345 120.400 -0.015 0.000 2.182 191 K HA 0.533 4.852 4.320 -0.000 0.000 0.262 191 K C -0.741 176.005 176.600 0.244 0.000 0.957 191 K CA -0.409 55.876 56.287 -0.004 0.000 0.842 191 K CB 2.176 34.362 32.500 -0.523 0.000 1.099 191 K HN 0.337 nan 8.250 nan 0.000 0.438 192 I N 2.582 123.462 120.570 0.518 0.000 2.545 192 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 192 I C -1.165 175.468 176.117 0.859 0.000 1.040 192 I CA -0.934 60.736 61.300 0.617 0.000 1.068 192 I CB 1.405 39.739 38.000 0.557 0.000 1.251 192 I HN 0.450 nan 8.210 nan 0.000 0.424 193 F N 7.141 127.422 119.950 0.551 0.000 2.507 193 F HA 0.457 4.984 4.527 -0.000 0.000 0.328 193 F C -1.317 174.722 175.800 0.398 0.000 1.136 193 F CA -1.054 57.178 58.000 0.387 0.000 0.930 193 F CB 1.143 40.269 39.000 0.210 0.000 1.166 193 F HN 0.340 nan 8.300 nan 0.000 0.436 194 Y N 7.429 127.697 120.300 -0.054 0.000 2.320 194 Y HA 0.591 5.141 4.550 -0.000 0.000 0.334 194 Y C -1.944 173.664 175.900 -0.485 0.000 1.055 194 Y CA -1.125 56.874 58.100 -0.169 0.000 1.143 194 Y CB 0.932 39.457 38.460 0.108 0.000 1.193 194 Y HN 0.506 nan 8.280 nan 0.000 0.477 195 F N 7.253 126.337 119.950 -1.443 0.000 2.557 195 F HA 0.461 4.987 4.527 -0.000 0.000 0.316 195 F C 0.469 175.773 175.800 -0.826 0.000 1.141 195 F CA -1.439 55.971 58.000 -0.982 0.000 0.922 195 F CB 1.433 40.060 39.000 -0.621 0.000 1.194 195 F HN 0.700 nan 8.300 nan 0.000 0.443 196 R N 3.680 123.764 120.500 -0.692 0.000 2.073 196 R HA 0.111 4.450 4.340 -0.000 0.000 0.229 196 R C -1.653 174.400 176.300 -0.412 0.000 1.120 196 R CA 0.530 56.391 56.100 -0.399 0.000 0.967 196 R CB -0.828 29.408 30.300 -0.108 0.000 0.862 196 R HN 0.365 nan 8.270 nan 0.000 0.436 197 P HA 0.117 nan 4.420 nan 0.000 0.272 197 P C -0.314 176.697 177.300 -0.482 0.000 1.223 197 P CA 0.693 63.445 63.100 -0.580 0.000 0.784 197 P CB 0.865 32.138 31.700 -0.711 0.000 0.923 198 G N -0.425 107.966 108.800 -0.682 0.000 3.136 198 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.221 198 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.221 198 G C -0.357 174.193 174.900 -0.584 0.000 0.961 198 G CA -0.487 44.202 45.100 -0.685 0.000 0.983 198 G HN 0.622 nan 8.290 nan 0.000 0.648 199 H N 1.798 120.326 119.070 -0.904 0.000 2.815 199 H HA 0.306 4.862 4.556 -0.000 0.000 0.350 199 H C 1.973 177.230 175.328 -0.118 0.000 1.080 199 H CA 0.894 56.704 56.048 -0.396 0.000 1.433 199 H CB 1.135 30.841 29.762 -0.094 0.000 1.432 199 H HN 0.320 nan 8.280 nan 0.000 0.592 200 E N 1.971 121.875 120.200 -0.494 0.000 2.347 200 E HA -0.132 4.217 4.350 -0.000 0.000 0.196 200 E C 1.036 177.492 176.600 -0.240 0.000 1.008 200 E CA 1.279 57.483 56.400 -0.328 0.000 0.852 200 E CB -0.242 29.205 29.700 -0.422 0.000 0.783 200 E HN 0.688 nan 8.360 nan 0.000 0.505 201 T N -2.280 112.003 114.554 -0.452 0.000 3.107 201 T HA 0.118 4.468 4.350 -0.000 0.000 0.249 201 T C -0.093 174.290 174.700 -0.528 0.000 1.096 201 T CA -0.335 61.488 62.100 -0.462 0.000 1.012 201 T CB -0.419 68.129 68.868 -0.533 0.000 0.977 201 T HN 0.026 nan 8.240 nan 0.000 0.527 202 Y N 0.833 121.144 120.300 0.018 0.000 2.499 202 Y HA 0.510 5.060 4.550 -0.000 0.000 0.347 202 Y C -2.533 173.342 175.900 -0.041 0.000 0.987 202 Y CA -3.372 54.717 58.100 -0.019 0.000 1.044 202 Y CB 1.663 40.106 38.460 -0.028 0.000 1.245 202 Y HN -0.171 nan 8.280 nan 0.000 0.461 203 P HA 0.064 nan 4.420 nan 0.000 0.237 203 P C 0.486 177.846 177.300 0.100 0.000 1.723 203 P CA 0.263 63.397 63.100 0.056 0.000 0.882 203 P CB -0.209 31.550 31.700 0.098 0.000 1.810 204 T N -0.780 113.777 114.554 0.004 0.000 2.788 204 T HA -0.136 4.213 4.350 -0.000 0.000 0.268 204 T C 0.818 175.418 174.700 -0.166 0.000 1.044 204 T CA 1.555 63.547 62.100 -0.180 0.000 1.139 204 T CB -0.584 68.023 68.868 -0.434 0.000 0.867 204 T HN 0.202 nan 8.240 nan 0.000 0.454 205 Y N 0.498 120.833 120.300 0.059 0.000 2.502 205 Y HA 0.135 4.684 4.550 -0.001 0.000 0.295 205 Y C 1.962 177.797 175.900 -0.110 0.000 1.193 205 Y CA -0.399 57.668 58.100 -0.055 0.000 1.295 205 Y CB -0.408 37.957 38.460 -0.158 0.000 1.059 205 Y HN 0.397 nan 8.280 nan 0.000 0.514 206 H N -2.032 117.163 119.070 0.209 0.000 2.551 206 H HA 0.041 4.597 4.556 -0.000 0.000 0.271 206 H C 0.352 175.724 175.328 0.074 0.000 0.984 206 H CA 0.184 56.299 56.048 0.111 0.000 1.164 206 H CB 0.104 29.886 29.762 0.034 0.000 1.437 206 H HN 0.221 nan 8.280 nan 0.000 0.550 207 H N 3.602 122.728 119.070 0.093 0.000 2.819 207 H HA 0.031 4.587 4.556 -0.000 0.000 0.303 207 H C -1.532 173.806 175.328 0.016 0.000 1.058 207 H CA -1.885 54.186 56.048 0.039 0.000 1.471 207 H CB 1.718 31.477 29.762 -0.004 0.000 1.480 207 H HN 0.064 nan 8.280 nan 0.000 0.517 208 P HA -0.145 nan 4.420 nan 0.000 0.216 208 P C 0.801 178.185 177.300 0.141 0.000 1.150 208 P CA 1.008 64.130 63.100 0.036 0.000 0.837 208 P CB 0.603 32.295 31.700 -0.013 0.000 0.786 209 D N -0.624 119.990 120.400 0.357 0.000 2.183 209 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 209 D C 2.115 178.529 176.300 0.189 0.000 0.969 209 D CA 0.678 54.833 54.000 0.258 0.000 0.842 209 D CB -0.644 40.314 40.800 0.264 0.000 0.957 209 D HN -0.011 nan 8.370 nan 0.000 0.484 210 V N 1.007 121.048 119.914 0.212 0.000 2.343 210 V HA -0.196 3.923 4.120 -0.000 0.000 0.247 210 V C 2.571 178.773 176.094 0.181 0.000 1.051 210 V CA 1.135 63.565 62.300 0.217 0.000 1.036 210 V CB -0.371 31.531 31.823 0.131 0.000 0.654 210 V HN 0.184 nan 8.190 nan 0.000 0.451 211 L N -0.365 120.852 121.223 -0.010 0.000 2.109 211 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 211 L C 2.543 179.246 176.870 -0.279 0.000 1.086 211 L CA 1.589 56.220 54.840 -0.349 0.000 0.760 211 L CB -0.548 40.911 42.059 -1.000 0.000 0.910 211 L HN 0.284 nan 8.230 nan 0.000 0.437 212 K N 0.167 120.516 120.400 -0.085 0.000 2.063 212 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 212 K C 2.012 178.683 176.600 0.118 0.000 1.048 212 K CA 1.442 57.813 56.287 0.139 0.000 0.928 212 K CB -0.025 32.572 32.500 0.163 0.000 0.713 212 K HN 0.047 nan 8.250 nan 0.000 0.442 213 V N 1.537 121.486 119.914 0.058 0.000 2.295 213 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 213 V C 2.250 178.309 176.094 -0.059 0.000 1.049 213 V CA 1.877 64.148 62.300 -0.047 0.000 1.024 213 V CB -0.338 31.339 31.823 -0.243 0.000 0.648 213 V HN 0.337 nan 8.190 nan 0.000 0.447 214 I N 0.303 120.887 120.570 0.023 0.000 2.179 214 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 214 I C 2.685 178.858 176.117 0.093 0.000 1.088 214 I CA 1.555 62.908 61.300 0.090 0.000 1.357 214 I CB -0.641 37.429 38.000 0.118 0.000 1.051 214 I HN 0.298 nan 8.210 nan 0.000 0.409 215 A N 1.096 124.019 122.820 0.172 0.000 1.883 215 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 215 A C 2.053 179.791 177.584 0.257 0.000 1.186 215 A CA 2.123 54.330 52.037 0.284 0.000 0.624 215 A CB -0.747 18.576 19.000 0.538 0.000 0.822 215 A HN 0.428 nan 8.150 nan 0.000 0.444 216 N N 0.414 119.227 118.700 0.189 0.000 2.166 216 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 216 N C 1.799 177.380 175.510 0.118 0.000 1.019 216 N CA 1.580 54.717 53.050 0.144 0.000 0.856 216 N CB -0.575 37.947 38.487 0.058 0.000 0.993 216 N HN 0.499 nan 8.380 nan 0.000 0.426 217 A N 0.543 123.381 122.820 0.031 0.000 1.929 217 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 217 A C 2.470 180.196 177.584 0.236 0.000 1.176 217 A CA 0.951 53.014 52.037 0.044 0.000 0.628 217 A CB -0.614 18.342 19.000 -0.074 0.000 0.816 217 A HN 0.089 nan 8.150 nan 0.000 0.444 218 V N 0.307 120.280 119.914 0.098 0.000 2.295 218 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 218 V C 2.661 178.800 176.094 0.075 0.000 1.049 218 V CA 2.354 64.637 62.300 -0.027 0.000 1.024 218 V CB -0.834 30.729 31.823 -0.434 0.000 0.648 218 V HN 0.708 nan 8.190 nan 0.000 0.447 219 R N -1.022 119.604 120.500 0.211 0.000 2.075 219 R HA -0.244 4.095 4.340 -0.000 0.000 0.232 219 R C 2.191 178.622 176.300 0.218 0.000 1.126 219 R CA 2.157 58.430 56.100 0.289 0.000 0.963 219 R CB -0.464 30.039 30.300 0.338 0.000 0.858 219 R HN 0.642 nan 8.270 nan 0.000 0.435 220 W N 0.723 122.056 121.300 0.055 0.000 2.374 220 W HA -0.067 4.592 4.660 -0.001 0.000 0.288 220 W C 1.539 178.090 176.519 0.053 0.000 1.218 220 W CA 1.666 59.031 57.345 0.034 0.000 1.245 220 W CB -0.108 29.363 29.460 0.018 0.000 1.126 220 W HN 0.181 nan 8.180 nan 0.000 0.545 221 A N 0.461 123.285 122.820 0.007 0.000 2.251 221 A HA 0.509 4.829 4.320 -0.000 0.000 0.209 221 A C 1.180 178.677 177.584 -0.145 0.000 1.187 221 A CA 0.369 52.274 52.037 -0.220 0.000 0.823 221 A CB -1.229 17.865 19.000 0.157 0.000 0.846 221 A HN 0.252 nan 8.150 nan 0.000 0.486 222 A N 1.494 124.268 122.820 -0.078 0.000 2.540 222 A HA 0.474 4.793 4.320 -0.000 0.000 0.239 222 A C -2.249 175.289 177.584 -0.077 0.000 1.061 222 A CA -0.852 51.167 52.037 -0.030 0.000 0.758 222 A CB -0.397 18.616 19.000 0.022 0.000 0.991 222 A HN 0.263 nan 8.150 nan 0.000 0.502 223 P HA 0.247 nan 4.420 nan 0.000 0.267 223 P C -0.393 176.877 177.300 -0.051 0.000 1.200 223 P CA 0.085 63.155 63.100 -0.050 0.000 0.772 223 P CB 0.744 32.433 31.700 -0.019 0.000 0.855 224 V N 1.181 121.059 119.914 -0.060 0.000 2.656 224 V HA 0.514 4.634 4.120 -0.000 0.000 0.307 224 V C -0.198 175.873 176.094 -0.039 0.000 1.051 224 V CA -0.725 61.546 62.300 -0.048 0.000 0.893 224 V CB 1.307 33.096 31.823 -0.057 0.000 0.999 224 V HN 0.591 nan 8.190 nan 0.000 0.426 225 N N 2.180 120.862 118.700 -0.031 0.000 2.735 225 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 225 N C 0.239 175.732 175.510 -0.028 0.000 1.083 225 N CA 1.440 54.472 53.050 -0.029 0.000 0.703 225 N CB -1.093 37.374 38.487 -0.033 0.000 1.005 225 N HN 0.988 nan 8.380 nan 0.000 0.550 226 R N 0.600 121.087 120.500 -0.022 0.000 2.623 226 R HA 0.423 4.763 4.340 -0.000 0.000 0.271 226 R C 0.834 177.124 176.300 -0.017 0.000 1.043 226 R CA 0.929 57.018 56.100 -0.018 0.000 1.083 226 R CB 0.172 30.467 30.300 -0.009 0.000 0.974 226 R HN 0.352 nan 8.270 nan 0.000 0.436 227 G N 2.209 110.999 108.800 -0.017 0.000 2.339 227 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.381 227 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.381 227 G C -1.343 173.542 174.900 -0.025 0.000 1.400 227 G CA -0.674 44.415 45.100 -0.017 0.000 1.002 227 G HN 0.754 nan 8.290 nan 0.000 0.633 228 E N 0.023 120.211 120.200 -0.021 0.000 2.820 228 E HA 0.027 4.376 4.350 -0.000 0.000 0.251 228 E C 0.249 176.796 176.600 -0.089 0.000 0.944 228 E CA 0.179 56.563 56.400 -0.027 0.000 0.955 228 E CB 0.071 29.761 29.700 -0.017 0.000 0.904 228 E HN 0.381 nan 8.360 nan 0.000 0.513 229 I N 4.515 124.999 120.570 -0.143 0.000 2.474 229 I HA 0.033 4.202 4.170 -0.000 0.000 0.287 229 I C 0.121 175.884 176.117 -0.589 0.000 1.048 229 I CA -0.761 60.306 61.300 -0.387 0.000 1.383 229 I CB 1.383 39.072 38.000 -0.519 0.000 1.412 229 I HN 0.311 nan 8.210 nan 0.000 0.531 230 V N 7.068 126.666 119.914 -0.527 0.000 2.488 230 V HA 0.231 4.351 4.120 -0.000 0.000 0.277 230 V C -0.077 175.689 176.094 -0.547 0.000 1.046 230 V CA 0.254 62.318 62.300 -0.392 0.000 0.986 230 V CB 0.205 31.912 31.823 -0.193 0.000 0.989 230 V HN 0.417 nan 8.190 nan 0.000 0.475 231 F N 1.588 121.539 119.950 0.001 0.000 2.835 231 F HA 0.941 5.468 4.527 -0.000 0.000 0.373 231 F C 0.865 176.666 175.800 0.001 0.000 1.209 231 F CA 0.143 58.143 58.000 0.001 0.000 1.082 231 F CB 0.884 39.884 39.000 0.002 0.000 1.472 231 F HN 0.824 nan 8.300 nan 0.000 0.519 232 G N 0.571 109.511 108.800 0.233 0.000 2.627 232 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.214 232 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.214 232 G C -0.977 173.969 174.900 0.077 0.000 1.331 232 G CA -0.635 44.535 45.100 0.117 0.000 0.891 232 G HN 0.890 nan 8.290 nan 0.000 0.539 233 N N -0.458 118.272 118.700 0.050 0.000 2.513 233 N HA 0.432 5.171 4.740 -0.000 0.000 0.268 233 N C 0.198 175.726 175.510 0.031 0.000 1.180 233 N CA 0.369 53.440 53.050 0.035 0.000 0.948 233 N CB 0.863 39.365 38.487 0.025 0.000 1.083 233 N HN 1.346 nan 8.380 nan 0.000 0.455 234 V N 0.407 120.336 119.914 0.026 0.000 2.925 234 V HA 0.513 4.633 4.120 -0.000 0.000 0.311 234 V C -0.442 175.661 176.094 0.014 0.000 1.104 234 V CA -1.209 61.103 62.300 0.019 0.000 0.954 234 V CB 1.791 33.626 31.823 0.020 0.000 1.022 234 V HN 0.488 nan 8.190 nan 0.000 0.427 235 K N 2.880 123.286 120.400 0.010 0.000 2.202 235 K HA 0.442 4.762 4.320 -0.000 0.000 0.264 235 K C -2.342 174.263 176.600 0.007 0.000 1.010 235 K CA -1.190 55.102 56.287 0.008 0.000 0.940 235 K CB 0.706 33.209 32.500 0.006 0.000 0.983 235 K HN 0.711 nan 8.250 nan 0.000 0.475 236 P HA 0.109 nan 4.420 nan 0.000 0.271 236 P C 0.286 177.589 177.300 0.005 0.000 1.218 236 P CA -0.129 62.974 63.100 0.006 0.000 0.780 236 P CB 0.610 32.314 31.700 0.006 0.000 0.901 237 L N -0.155 121.071 121.223 0.004 0.000 2.477 237 L HA 0.127 4.467 4.340 -0.000 0.000 0.220 237 L C 0.994 177.866 176.870 0.003 0.000 1.106 237 L CA 0.672 55.513 54.840 0.003 0.000 0.851 237 L CB -0.194 41.867 42.059 0.002 0.000 0.994 237 L HN 0.346 nan 8.230 nan 0.000 0.462 238 E N -0.367 119.835 120.200 0.003 0.000 2.312 238 E HA 0.426 4.776 4.350 -0.000 0.000 0.267 238 E C -2.408 174.194 176.600 0.003 0.000 0.894 238 E CA -2.297 54.105 56.400 0.003 0.000 0.773 238 E CB 0.757 30.459 29.700 0.003 0.000 1.241 238 E HN -0.231 nan 8.360 nan 0.000 0.432 239 P HA 0.138 nan 4.420 nan 0.000 0.265 239 P C -0.451 176.851 177.300 0.003 0.000 1.193 239 P CA 0.342 63.444 63.100 0.003 0.000 0.765 239 P CB 0.359 32.061 31.700 0.002 0.000 0.823 240 I N 2.833 123.405 120.570 0.003 0.000 2.378 240 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 240 I C 0.575 176.694 176.117 0.003 0.000 0.992 240 I CA -0.957 60.345 61.300 0.004 0.000 1.154 240 I CB 1.511 39.513 38.000 0.004 0.000 1.315 240 I HN 0.116 nan 8.210 nan 0.000 0.448 241 K N 4.362 124.764 120.400 0.003 0.000 2.218 241 K HA 0.563 4.882 4.320 -0.000 0.000 0.276 241 K C 0.040 176.642 176.600 0.002 0.000 1.022 241 K CA -0.115 56.174 56.287 0.003 0.000 0.946 241 K CB 1.247 33.748 32.500 0.002 0.000 1.000 241 K HN 0.654 nan 8.250 nan 0.000 0.468 242 A N 0.000 122.821 122.820 0.002 0.000 2.254 242 A HA 0.000 4.320 4.320 -0.000 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