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 1y18_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.611 176.600 0.018 0.000 1.382 1 E CA 0.000 56.405 56.400 0.009 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 2 L N 1.628 122.869 121.223 0.030 0.000 2.578 2 L HA 0.275 4.615 4.340 -0.000 0.000 0.279 2 L C -0.800 176.075 176.870 0.007 0.000 1.227 2 L CA 0.514 55.357 54.840 0.004 0.000 0.900 2 L CB 0.724 42.765 42.059 -0.030 0.000 1.144 2 L HN 0.007 nan 8.230 nan 0.000 0.496 3 V N 6.466 126.381 119.914 0.002 0.000 2.409 3 V HA 0.333 4.453 4.120 -0.000 0.000 0.290 3 V C -0.260 175.840 176.094 0.009 0.000 1.017 3 V CA -0.802 61.506 62.300 0.014 0.000 0.841 3 V CB 1.686 33.522 31.823 0.021 0.000 1.003 3 V HN 0.555 nan 8.190 nan 0.000 0.426 4 V N 4.372 124.294 119.914 0.012 0.000 2.498 4 V HA 0.476 4.596 4.120 -0.000 0.000 0.279 4 V C 0.481 176.597 176.094 0.036 0.000 1.048 4 V CA 0.049 62.354 62.300 0.008 0.000 0.967 4 V CB 1.500 33.318 31.823 -0.009 0.000 0.988 4 V HN 0.936 nan 8.190 nan 0.000 0.473 5 T N 5.752 120.326 114.554 0.033 0.000 2.841 5 T HA 0.632 4.982 4.350 -0.000 0.000 0.283 5 T C -0.655 174.081 174.700 0.061 0.000 1.000 5 T CA -0.716 61.414 62.100 0.050 0.000 0.977 5 T CB 1.686 70.580 68.868 0.043 0.000 0.979 5 T HN 0.730 nan 8.240 nan 0.000 0.446 6 Q N 1.089 120.934 119.800 0.075 0.000 2.451 6 Q HA 0.395 4.735 4.340 -0.000 0.000 0.281 6 Q C -0.754 175.297 176.000 0.085 0.000 1.099 6 Q CA -1.358 54.504 55.803 0.098 0.000 0.806 6 Q CB 1.954 30.762 28.738 0.117 0.000 1.419 6 Q HN 0.643 nan 8.270 nan 0.000 0.427 7 E N 0.858 121.113 120.200 0.092 0.000 2.376 7 E HA 0.052 4.402 4.350 -0.000 0.000 0.266 7 E C -0.203 176.436 176.600 0.064 0.000 1.009 7 E CA 0.108 56.550 56.400 0.070 0.000 0.902 7 E CB 1.040 30.780 29.700 0.067 0.000 0.972 7 E HN 0.523 nan 8.360 nan 0.000 0.439 8 S N 1.612 117.343 115.700 0.051 0.000 2.365 8 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 8 S C 0.763 175.391 174.600 0.045 0.000 1.039 8 S CA 1.570 59.796 58.200 0.043 0.000 1.033 8 S CB -0.035 63.188 63.200 0.038 0.000 0.887 8 S HN 0.797 nan 8.310 nan 0.000 0.447 12 T N 0.588 115.176 114.554 0.057 0.000 2.861 12 T HA 0.667 5.017 4.350 -0.000 0.000 0.287 12 T C -0.619 174.110 174.700 0.049 0.000 1.003 12 T CA -0.443 61.702 62.100 0.075 0.000 0.977 12 T CB 2.257 71.185 68.868 0.100 0.000 0.996 12 T HN 0.708 nan 8.240 nan 0.000 0.448 13 T N 0.867 115.446 114.554 0.043 0.000 2.864 13 T HA 0.683 5.033 4.350 -0.000 0.000 0.299 13 T C -0.887 173.820 174.700 0.012 0.000 1.166 13 T CA -0.523 61.585 62.100 0.013 0.000 1.007 13 T CB 1.610 70.465 68.868 -0.021 0.000 1.219 13 T HN 0.426 nan 8.240 nan 0.000 0.506 14 S N 2.775 118.472 115.700 -0.005 0.000 2.608 14 S HA 0.641 5.111 4.470 -0.000 0.000 0.291 14 S C -2.584 171.996 174.600 -0.034 0.000 1.146 14 S CA -1.023 57.168 58.200 -0.015 0.000 1.043 14 S CB 1.310 64.504 63.200 -0.010 0.000 1.037 14 S HN 0.638 nan 8.310 nan 0.000 0.520 15 P HA 0.125 nan 4.420 nan 0.000 0.266 15 P C 0.999 178.270 177.300 -0.048 0.000 1.193 15 P CA 1.131 64.202 63.100 -0.048 0.000 0.770 15 P CB 0.173 31.843 31.700 -0.050 0.000 0.836 16 G N 0.605 109.372 108.800 -0.056 0.000 2.257 16 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 16 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 16 G C 0.404 175.268 174.900 -0.059 0.000 0.984 16 G CA 0.491 45.558 45.100 -0.055 0.000 0.626 16 G HN 0.627 nan 8.290 nan 0.000 0.540 17 E N 0.020 120.184 120.200 -0.059 0.000 2.376 17 E HA 0.575 4.925 4.350 -0.000 0.000 0.254 17 E C -0.232 176.318 176.600 -0.083 0.000 1.213 17 E CA 0.075 56.439 56.400 -0.059 0.000 0.945 17 E CB 0.602 30.274 29.700 -0.046 0.000 1.057 17 E HN 0.071 nan 8.360 nan 0.000 0.479 18 T N 0.941 115.447 114.554 -0.081 0.000 2.807 18 T HA 0.458 4.808 4.350 -0.000 0.000 0.279 18 T C -1.485 173.154 174.700 -0.102 0.000 0.993 18 T CA -0.526 61.511 62.100 -0.105 0.000 0.970 18 T CB 1.291 70.104 68.868 -0.091 0.000 0.950 18 T HN 0.241 nan 8.240 nan 0.000 0.441 19 V N 3.500 123.332 119.914 -0.136 0.000 2.962 19 V HA 0.834 4.954 4.120 -0.000 0.000 0.313 19 V C -1.046 174.954 176.094 -0.157 0.000 1.099 19 V CA -0.274 61.952 62.300 -0.124 0.000 0.971 19 V CB 2.657 34.409 31.823 -0.117 0.000 1.028 19 V HN 0.913 nan 8.190 nan 0.000 0.430 20 T N 6.752 121.233 114.554 -0.122 0.000 2.879 20 T HA 0.624 4.974 4.350 -0.000 0.000 0.290 20 T C -1.116 173.525 174.700 -0.099 0.000 0.993 20 T CA -0.255 61.763 62.100 -0.136 0.000 0.975 20 T CB 1.209 70.022 68.868 -0.092 0.000 0.981 20 T HN 0.454 nan 8.240 nan 0.000 0.439 21 L N 3.581 124.714 121.223 -0.150 0.000 2.307 21 L HA 0.652 4.992 4.340 -0.000 0.000 0.282 21 L C 1.041 177.984 176.870 0.122 0.000 1.051 21 L CA -0.325 54.501 54.840 -0.023 0.000 0.804 21 L CB 1.435 43.460 42.059 -0.055 0.000 1.197 21 L HN 0.793 nan 8.230 nan 0.000 0.431 22 T N -0.938 113.750 114.554 0.225 0.000 2.952 22 T HA 0.643 4.993 4.350 -0.000 0.000 0.286 22 T C -0.627 174.274 174.700 0.336 0.000 1.024 22 T CA -0.721 61.546 62.100 0.278 0.000 1.029 22 T CB 1.666 70.622 68.868 0.148 0.000 1.094 22 T HN 0.630 nan 8.240 nan 0.000 0.515 23 c N 3.440 122.194 118.600 0.256 0.000 2.522 23 c HA 0.723 5.293 4.570 -0.000 0.000 0.344 23 c C -0.334 173.793 174.090 0.062 0.000 1.104 23 c CA -0.714 55.676 56.329 0.102 0.000 1.317 23 c CB -0.204 42.272 42.510 -0.056 0.000 1.896 23 c HN 1.178 nan 8.230 nan 0.000 0.443 24 R N 3.673 124.198 120.500 0.042 0.000 2.711 24 R HA 0.781 5.121 4.340 -0.000 0.000 0.284 24 R C -0.623 175.681 176.300 0.007 0.000 0.968 24 R CA -0.238 55.879 56.100 0.029 0.000 0.924 24 R CB 1.739 32.060 30.300 0.036 0.000 1.162 24 R HN 0.563 nan 8.270 nan 0.000 0.465 25 S N 0.575 116.274 115.700 -0.002 0.000 2.541 25 S HA 0.106 4.576 4.470 -0.000 0.000 0.283 25 S C 0.579 175.176 174.600 -0.007 0.000 1.196 25 S CA -0.596 57.595 58.200 -0.015 0.000 1.062 25 S CB 1.105 64.287 63.200 -0.029 0.000 1.009 25 S HN 0.713 nan 8.310 nan 0.000 0.502 26 S N 2.920 118.616 115.700 -0.007 0.000 2.859 26 S HA 0.368 4.838 4.470 -0.000 0.000 0.245 26 S C -0.126 174.470 174.600 -0.006 0.000 1.008 26 S CA -0.490 57.709 58.200 -0.002 0.000 1.089 26 S CB -0.829 62.373 63.200 0.002 0.000 0.798 26 S HN 0.495 nan 8.310 nan 0.000 0.477 27 V N 0.280 120.191 119.914 -0.004 0.000 2.932 27 V HA 0.712 4.832 4.120 -0.000 0.000 0.307 27 V C -0.267 175.817 176.094 -0.017 0.000 1.147 27 V CA -0.563 61.730 62.300 -0.012 0.000 0.951 27 V CB 1.943 33.770 31.823 0.006 0.000 1.031 27 V HN 0.456 nan 8.190 nan 0.000 0.426 28 T N 0.891 115.420 114.554 -0.042 0.000 2.883 28 T HA 0.336 4.686 4.350 -0.000 0.000 0.296 28 T C 1.151 175.787 174.700 -0.107 0.000 1.117 28 T CA 0.456 62.522 62.100 -0.057 0.000 1.006 28 T CB 2.033 70.865 68.868 -0.061 0.000 1.191 28 T HN 0.730 nan 8.240 nan 0.000 0.508 29 T N 2.033 116.521 114.554 -0.109 0.000 2.714 29 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 29 T C 1.943 176.361 174.700 -0.469 0.000 1.036 29 T CA 2.388 64.384 62.100 -0.173 0.000 1.148 29 T CB -0.605 68.201 68.868 -0.103 0.000 0.856 29 T HN 0.826 nan 8.240 nan 0.000 0.462 30 S N 0.749 116.188 115.700 -0.435 0.000 2.603 30 S HA 0.050 4.520 4.470 -0.000 0.000 0.229 30 S C 1.334 175.598 174.600 -0.561 0.000 0.972 30 S CA 0.559 58.365 58.200 -0.657 0.000 0.935 30 S CB -0.510 62.545 63.200 -0.241 0.000 0.769 30 S HN 0.553 nan 8.310 nan 0.000 0.536 31 N N -0.002 118.483 118.700 -0.359 0.000 2.325 31 N HA 0.193 4.933 4.740 -0.000 0.000 0.182 31 N C -0.839 174.715 175.510 0.073 0.000 1.088 31 N CA -0.077 52.926 53.050 -0.077 0.000 0.879 31 N CB -0.230 38.223 38.487 -0.057 0.000 0.983 31 N HN 0.310 nan 8.380 nan 0.000 0.471 32 Y N -0.344 119.999 120.300 0.072 0.000 3.108 32 Y HA -0.286 4.264 4.550 -0.000 0.000 0.208 32 Y C 0.556 176.472 175.900 0.026 0.000 1.245 32 Y CA -0.314 57.809 58.100 0.039 0.000 1.171 32 Y CB -2.664 35.795 38.460 -0.003 0.000 1.331 32 Y HN 0.038 nan 8.280 nan 0.000 0.534 33 A N 0.479 123.371 122.820 0.120 0.000 2.608 33 A HA 0.307 4.627 4.320 -0.000 0.000 0.239 33 A C 0.870 178.500 177.584 0.078 0.000 1.018 33 A CA 1.413 53.477 52.037 0.045 0.000 0.766 33 A CB 0.206 19.248 19.000 0.069 0.000 0.928 33 A HN 0.566 nan 8.150 nan 0.000 0.512 34 T N 2.174 116.695 114.554 -0.056 0.000 2.903 34 T HA 0.619 4.969 4.350 -0.000 0.000 0.299 34 T C -1.466 173.190 174.700 -0.073 0.000 1.093 34 T CA -0.420 61.710 62.100 0.050 0.000 1.002 34 T CB 0.489 69.382 68.868 0.041 0.000 1.127 34 T HN 0.619 nan 8.240 nan 0.000 0.488 35 W N 2.130 123.523 121.300 0.155 0.000 2.761 35 W HA 0.744 5.404 4.660 -0.000 0.000 0.340 35 W C -1.067 175.590 176.519 0.231 0.000 1.072 35 W CA -0.612 56.865 57.345 0.221 0.000 1.215 35 W CB 1.815 31.404 29.460 0.216 0.000 1.420 35 W HN 0.441 nan 8.180 nan 0.000 0.519 36 V N 2.054 122.287 119.914 0.532 0.000 2.709 36 V HA 0.394 4.514 4.120 -0.000 0.000 0.308 36 V C -0.626 175.720 176.094 0.419 0.000 1.062 36 V CA -1.200 61.350 62.300 0.416 0.000 0.901 36 V CB 1.771 33.820 31.823 0.377 0.000 1.003 36 V HN 0.532 nan 8.190 nan 0.000 0.425 37 Q N 3.063 123.014 119.800 0.250 0.000 2.293 37 Q HA 0.501 4.841 4.340 -0.000 0.000 0.261 37 Q C -0.752 175.285 176.000 0.061 0.000 0.960 37 Q CA -0.464 55.337 55.803 -0.003 0.000 0.882 37 Q CB 1.836 30.487 28.738 -0.145 0.000 1.275 37 Q HN 0.850 nan 8.270 nan 0.000 0.445 38 E N 4.362 124.563 120.200 0.002 0.000 2.129 38 E HA 0.274 4.624 4.350 -0.000 0.000 0.268 38 E C -1.065 175.413 176.600 -0.204 0.000 0.900 38 E CA -0.554 55.791 56.400 -0.093 0.000 0.755 38 E CB 0.931 30.726 29.700 0.159 0.000 1.117 38 E HN 0.428 nan 8.360 nan 0.000 0.410 39 K N 4.105 124.349 120.400 -0.260 0.000 2.139 39 K HA 0.425 4.745 4.320 -0.000 0.000 0.243 39 K C -2.502 173.963 176.600 -0.225 0.000 0.983 39 K CA -2.177 53.992 56.287 -0.196 0.000 0.890 39 K CB 1.170 33.579 32.500 -0.152 0.000 1.090 39 K HN 0.401 nan 8.250 nan 0.000 0.445 40 P HA -0.129 nan 4.420 nan 0.000 0.264 40 P C -0.537 176.617 177.300 -0.245 0.000 1.179 40 P CA 0.908 63.895 63.100 -0.187 0.000 0.763 40 P CB 0.255 31.876 31.700 -0.132 0.000 0.806 41 D N 1.437 121.622 120.400 -0.358 0.000 3.027 41 D HA -0.145 4.495 4.640 -0.000 0.000 0.219 41 D C -0.552 175.493 176.300 -0.426 0.000 1.110 41 D CA 0.378 54.120 54.000 -0.429 0.000 0.841 41 D CB -1.792 38.874 40.800 -0.223 0.000 1.096 41 D HN 0.784 nan 8.370 nan 0.000 0.435 42 H N -1.768 117.157 119.070 -0.241 0.000 2.677 42 H HA -0.197 4.359 4.556 -0.000 0.000 0.321 42 H C 0.048 175.050 175.328 -0.544 0.000 1.171 42 H CA 0.606 56.409 56.048 -0.408 0.000 1.139 42 H CB -1.443 28.283 29.762 -0.059 0.000 1.515 42 H HN 0.269 nan 8.280 nan 0.000 0.423 43 L N 1.614 122.507 121.223 -0.550 0.000 2.283 43 L HA 0.402 4.742 4.340 -0.000 0.000 0.281 43 L C -0.095 176.501 176.870 -0.458 0.000 1.033 43 L CA -0.457 54.176 54.840 -0.345 0.000 0.848 43 L CB 0.354 42.296 42.059 -0.194 0.000 1.226 43 L HN 0.083 nan 8.230 nan 0.000 0.429 44 F N 0.888 120.852 119.950 0.023 0.000 2.425 44 F HA 0.618 5.145 4.527 -0.000 0.000 0.331 44 F C 0.585 176.396 175.800 0.019 0.000 1.085 44 F CA -0.524 57.489 58.000 0.022 0.000 1.028 44 F CB 2.060 41.066 39.000 0.011 0.000 1.177 44 F HN 0.205 nan 8.300 nan 0.000 0.487 45 T N 1.027 115.707 114.554 0.209 0.000 2.991 45 T HA 0.502 4.852 4.350 -0.000 0.000 0.303 45 T C -0.052 174.726 174.700 0.130 0.000 1.015 45 T CA -0.965 61.206 62.100 0.119 0.000 1.007 45 T CB 1.568 70.460 68.868 0.041 0.000 1.034 45 T HN 0.894 nan 8.240 nan 0.000 0.446 46 G N 1.699 110.564 108.800 0.110 0.000 2.378 46 G HA2 0.488 4.448 3.960 -0.000 0.000 0.255 46 G HA3 0.488 4.448 3.960 -0.000 0.000 0.255 46 G C 0.510 175.460 174.900 0.083 0.000 1.270 46 G CA -0.372 44.800 45.100 0.119 0.000 0.876 46 G HN 0.736 nan 8.290 nan 0.000 0.521 47 L N 2.102 123.400 121.223 0.124 0.000 2.453 47 L HA 0.359 4.699 4.340 -0.000 0.000 0.190 47 L C 0.382 177.302 176.870 0.084 0.000 1.093 47 L CA 0.260 55.126 54.840 0.042 0.000 0.834 47 L CB -0.036 42.041 42.059 0.030 0.000 1.090 47 L HN 0.307 nan 8.230 nan 0.000 0.489 48 I N -0.350 120.342 120.570 0.203 0.000 2.740 48 I HA 0.586 4.756 4.170 -0.000 0.000 0.303 48 I C -0.073 176.177 176.117 0.220 0.000 1.044 48 I CA -0.394 61.035 61.300 0.216 0.000 1.064 48 I CB 1.469 39.651 38.000 0.304 0.000 1.249 48 I HN -0.003 nan 8.210 nan 0.000 0.433 49 G N 0.990 109.886 108.800 0.160 0.000 2.659 49 G HA2 0.536 4.496 3.960 -0.000 0.000 0.296 49 G HA3 0.536 4.496 3.960 -0.000 0.000 0.296 49 G C 0.164 175.142 174.900 0.129 0.000 1.369 49 G CA -0.218 44.954 45.100 0.121 0.000 0.937 49 G HN 1.050 nan 8.290 nan 0.000 0.485 50 G N -0.079 108.808 108.800 0.145 0.000 2.305 50 G HA2 0.002 3.962 3.960 -0.000 0.000 0.287 50 G HA3 0.002 3.962 3.960 -0.000 0.000 0.287 50 G C 1.117 176.129 174.900 0.188 0.000 1.036 50 G CA 1.342 46.565 45.100 0.205 0.000 0.887 50 G HN 2.042 nan 8.290 nan 0.000 0.505 51 T N -1.516 113.157 114.554 0.198 0.000 12.380 51 T HA -0.391 3.959 4.350 -0.000 0.000 0.415 51 T C 1.559 176.376 174.700 0.195 0.000 1.471 51 T CA 2.658 64.877 62.100 0.199 0.000 2.420 51 T CB -1.173 67.776 68.868 0.135 0.000 2.818 51 T HN 1.772 nan 8.240 nan 0.000 0.798 52 N N 0.556 119.341 118.700 0.142 0.000 2.143 52 N HA 0.144 4.884 4.740 -0.000 0.000 0.229 52 N C -0.493 175.071 175.510 0.089 0.000 1.294 52 N CA -0.200 52.914 53.050 0.107 0.000 0.883 52 N CB 0.478 39.012 38.487 0.078 0.000 1.148 52 N HN 0.368 nan 8.380 nan 0.000 0.511 53 K N 1.240 121.698 120.400 0.097 0.000 2.248 53 K HA 0.274 4.594 4.320 -0.000 0.000 0.281 53 K C -0.037 176.608 176.600 0.076 0.000 1.054 53 K CA -0.470 55.862 56.287 0.074 0.000 0.903 53 K CB 1.889 34.427 32.500 0.064 0.000 1.077 53 K HN 0.041 nan 8.250 nan 0.000 0.474 54 R N 1.588 122.125 120.500 0.062 0.000 2.594 54 R HA 0.225 4.565 4.340 -0.000 0.000 0.272 54 R C -0.367 175.958 176.300 0.042 0.000 1.074 54 R CA -0.184 55.949 56.100 0.056 0.000 1.105 54 R CB 0.790 31.123 30.300 0.054 0.000 1.008 54 R HN 0.713 nan 8.270 nan 0.000 0.472 55 A N 5.330 128.170 122.820 0.033 0.000 2.322 55 A HA 0.384 4.704 4.320 -0.000 0.000 0.269 55 A C -2.107 175.484 177.584 0.013 0.000 1.094 55 A CA -1.545 50.506 52.037 0.023 0.000 0.807 55 A CB 0.183 19.197 19.000 0.023 0.000 1.047 55 A HN 0.569 nan 8.150 nan 0.000 0.487 56 P HA 0.193 nan 4.420 nan 0.000 0.264 56 P C 0.783 178.087 177.300 0.006 0.000 1.193 56 P CA 1.470 64.576 63.100 0.010 0.000 0.763 56 P CB 0.844 32.549 31.700 0.008 0.000 0.810 57 G N 1.550 110.356 108.800 0.009 0.000 2.195 57 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.246 57 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.246 57 G C -0.096 174.806 174.900 0.003 0.000 0.984 57 G CA -0.123 44.981 45.100 0.007 0.000 0.633 57 G HN 0.549 nan 8.290 nan 0.000 0.525 58 V N 4.013 123.925 119.914 -0.004 0.000 2.406 58 V HA 0.446 4.566 4.120 -0.000 0.000 0.272 58 V C -0.879 175.254 176.094 0.064 0.000 1.043 58 V CA -1.289 60.997 62.300 -0.024 0.000 0.915 58 V CB 1.273 33.047 31.823 -0.082 0.000 0.988 58 V HN 0.301 nan 8.190 nan 0.000 0.466 59 P HA 0.032 nan 4.420 nan 0.000 0.268 59 P C 0.524 177.949 177.300 0.209 0.000 1.208 59 P CA -0.065 63.139 63.100 0.174 0.000 0.777 59 P CB 0.963 32.792 31.700 0.215 0.000 0.875 60 A N 3.244 126.135 122.820 0.118 0.000 2.216 60 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 60 A C 2.008 179.630 177.584 0.063 0.000 1.160 60 A CA 0.725 52.815 52.037 0.087 0.000 0.725 60 A CB -0.766 18.261 19.000 0.044 0.000 0.784 60 A HN 0.544 nan 8.150 nan 0.000 0.472 61 R N -1.452 119.075 120.500 0.046 0.000 2.237 61 R HA 0.001 4.341 4.340 -0.000 0.000 0.219 61 R C -0.572 175.584 176.300 -0.241 0.000 1.080 61 R CA 0.387 56.412 56.100 -0.125 0.000 0.995 61 R CB -0.254 29.913 30.300 -0.222 0.000 0.875 61 R HN 0.500 nan 8.270 nan 0.000 0.462 62 F N 0.930 120.845 119.950 -0.058 0.000 2.404 62 F HA 0.240 4.767 4.527 0.000 0.000 0.339 62 F C 0.569 176.318 175.800 -0.085 0.000 1.105 62 F CA -0.508 57.437 58.000 -0.092 0.000 1.087 62 F CB 1.668 40.630 39.000 -0.063 0.000 1.143 62 F HN -0.120 nan 8.300 nan 0.000 0.491 63 S N 1.146 116.874 115.700 0.045 0.000 2.550 63 S HA 0.896 5.366 4.470 -0.000 0.000 0.270 63 S C -0.749 173.820 174.600 -0.051 0.000 1.145 63 S CA -0.864 57.339 58.200 0.005 0.000 0.852 63 S CB 1.619 64.809 63.200 -0.017 0.000 1.119 63 S HN 0.921 nan 8.310 nan 0.000 0.465 64 G N 0.184 108.981 108.800 -0.005 0.000 2.511 64 G HA2 0.857 4.817 3.960 -0.000 0.000 0.318 64 G HA3 0.857 4.817 3.960 -0.000 0.000 0.318 64 G C -0.599 174.331 174.900 0.050 0.000 1.210 64 G CA -0.383 44.724 45.100 0.012 0.000 0.969 64 G HN 1.953 nan 8.290 nan 0.000 0.484 65 S N -1.093 114.658 115.700 0.085 0.000 2.688 65 S HA 0.445 4.915 4.470 -0.000 0.000 0.266 65 S C -1.662 172.996 174.600 0.097 0.000 1.061 65 S CA -0.894 57.351 58.200 0.076 0.000 0.844 65 S CB 0.501 63.724 63.200 0.038 0.000 1.103 65 S HN 0.671 nan 8.310 nan 0.000 0.471 66 L N 1.181 122.447 121.223 0.071 0.000 2.296 66 L HA 0.659 4.999 4.340 -0.000 0.000 0.286 66 L C -0.899 176.000 176.870 0.049 0.000 1.023 66 L CA -0.651 54.229 54.840 0.068 0.000 0.812 66 L CB 1.256 43.344 42.059 0.048 0.000 1.223 66 L HN 0.601 nan 8.230 nan 0.000 0.421 67 I N 3.062 123.664 120.570 0.054 0.000 2.439 67 I HA 0.479 4.649 4.170 -0.000 0.000 0.285 67 I C 0.862 177.001 176.117 0.037 0.000 1.021 67 I CA -0.330 60.993 61.300 0.038 0.000 1.091 67 I CB 1.500 39.522 38.000 0.036 0.000 1.242 67 I HN 0.840 nan 8.210 nan 0.000 0.439 68 G N 5.946 114.762 108.800 0.027 0.000 2.583 68 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.292 68 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.292 68 G C 0.092 175.007 174.900 0.025 0.000 1.203 68 G CA 0.670 45.784 45.100 0.023 0.000 0.987 68 G HN 0.673 nan 8.290 nan 0.000 0.554 69 D N 1.528 121.943 120.400 0.025 0.000 2.340 69 D HA 0.329 4.969 4.640 -0.000 0.000 0.217 69 D C 1.366 177.685 176.300 0.031 0.000 1.081 69 D CA 0.311 54.324 54.000 0.022 0.000 0.842 69 D CB 0.248 41.058 40.800 0.016 0.000 0.934 69 D HN 0.499 nan 8.370 nan 0.000 0.511 70 R N 0.390 120.918 120.500 0.047 0.000 2.828 70 R HA 0.812 5.152 4.340 -0.000 0.000 0.264 70 R C -0.547 175.813 176.300 0.100 0.000 1.022 70 R CA -1.026 55.117 56.100 0.070 0.000 1.021 70 R CB 1.503 31.854 30.300 0.085 0.000 1.163 70 R HN -0.049 nan 8.270 nan 0.000 0.494 71 A N 0.631 123.537 122.820 0.144 0.000 2.306 71 A HA 0.826 5.146 4.320 -0.000 0.000 0.330 71 A C -0.916 176.887 177.584 0.366 0.000 1.146 71 A CA -0.429 51.742 52.037 0.223 0.000 0.827 71 A CB 1.344 20.470 19.000 0.210 0.000 1.178 71 A HN 0.732 nan 8.150 nan 0.000 0.490 72 A N 0.531 123.568 122.820 0.361 0.000 2.539 72 A HA 0.694 5.014 4.320 -0.000 0.000 0.296 72 A C -1.587 175.942 177.584 -0.092 0.000 1.073 72 A CA -0.430 51.754 52.037 0.245 0.000 0.700 72 A CB 1.339 20.389 19.000 0.084 0.000 1.296 72 A HN 1.647 nan 8.150 nan 0.000 0.405 73 L N 0.883 121.742 121.223 -0.608 0.000 2.325 73 L HA 0.745 5.085 4.340 -0.000 0.000 0.281 73 L C -0.530 176.042 176.870 -0.498 0.000 1.004 73 L CA 0.347 54.643 54.840 -0.907 0.000 0.823 73 L CB 1.973 42.922 42.059 -1.850 0.000 1.236 73 L HN 0.626 nan 8.230 nan 0.000 0.415 74 T N 6.577 120.937 114.554 -0.323 0.000 2.786 74 T HA 0.588 4.938 4.350 -0.000 0.000 0.283 74 T C -0.260 174.263 174.700 -0.295 0.000 0.992 74 T CA -0.105 61.842 62.100 -0.255 0.000 0.954 74 T CB 0.582 69.352 68.868 -0.164 0.000 0.934 74 T HN 0.404 nan 8.240 nan 0.000 0.440 75 I N 4.097 124.448 120.570 -0.366 0.000 2.330 75 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 75 I C 0.867 176.777 176.117 -0.345 0.000 1.001 75 I CA -0.738 60.253 61.300 -0.516 0.000 1.193 75 I CB 1.392 39.010 38.000 -0.636 0.000 1.345 75 I HN 0.575 nan 8.210 nan 0.000 0.461 76 T N 1.700 116.074 114.554 -0.300 0.000 2.867 76 T HA 0.577 4.927 4.350 -0.000 0.000 0.282 76 T C 0.741 175.328 174.700 -0.189 0.000 1.000 76 T CA -0.132 61.851 62.100 -0.195 0.000 1.042 76 T CB 1.641 70.427 68.868 -0.138 0.000 0.973 76 T HN 1.038 nan 8.240 nan 0.000 0.465 77 G N 1.714 110.431 108.800 -0.139 0.000 2.333 77 G HA2 0.140 4.100 3.960 -0.000 0.000 0.296 77 G HA3 0.140 4.100 3.960 -0.000 0.000 0.296 77 G C 0.361 175.180 174.900 -0.135 0.000 1.059 77 G CA -0.194 44.837 45.100 -0.114 0.000 1.050 77 G HN 1.610 nan 8.290 nan 0.000 0.508 78 A N -0.087 122.647 122.820 -0.145 0.000 2.584 78 A HA 0.462 4.781 4.320 -0.000 0.000 0.239 78 A C 0.760 178.291 177.584 -0.088 0.000 1.043 78 A CA 0.885 52.838 52.037 -0.141 0.000 0.756 78 A CB 0.261 19.193 19.000 -0.114 0.000 0.963 78 A HN 0.743 nan 8.150 nan 0.000 0.511 79 Q N 0.452 120.211 119.800 -0.068 0.000 2.359 79 Q HA 0.388 4.728 4.340 -0.000 0.000 0.275 79 Q C 1.407 177.398 176.000 -0.016 0.000 1.082 79 Q CA -0.028 55.754 55.803 -0.035 0.000 0.849 79 Q CB 1.473 30.201 28.738 -0.017 0.000 1.377 79 Q HN 0.930 nan 8.270 nan 0.000 0.452 80 T N -2.158 112.382 114.554 -0.024 0.000 2.833 80 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 80 T C 0.964 175.662 174.700 -0.004 0.000 1.054 80 T CA 1.640 63.723 62.100 -0.030 0.000 1.135 80 T CB -0.098 68.738 68.868 -0.052 0.000 0.869 80 T HN 0.618 nan 8.240 nan 0.000 0.466 81 E N 1.177 121.385 120.200 0.013 0.000 2.401 81 E HA -0.097 4.253 4.350 -0.000 0.000 0.199 81 E C 1.204 177.859 176.600 0.091 0.000 1.023 81 E CA 0.909 57.331 56.400 0.037 0.000 0.859 81 E CB -0.152 29.576 29.700 0.046 0.000 0.780 81 E HN 0.609 nan 8.360 nan 0.000 0.523 82 D N 1.213 121.682 120.400 0.115 0.000 2.340 82 D HA -0.015 4.625 4.640 -0.000 0.000 0.220 82 D C -0.146 176.297 176.300 0.239 0.000 1.039 82 D CA 0.320 54.458 54.000 0.231 0.000 0.866 82 D CB -0.018 40.885 40.800 0.171 0.000 0.913 82 D HN 0.244 nan 8.370 nan 0.000 0.523 83 E N 0.865 121.136 120.200 0.118 0.000 2.383 83 E HA 0.339 4.689 4.350 -0.000 0.000 0.257 83 E C 0.018 176.650 176.600 0.054 0.000 1.079 83 E CA -0.039 56.415 56.400 0.090 0.000 0.934 83 E CB 0.642 30.351 29.700 0.014 0.000 0.978 83 E HN 0.124 nan 8.360 nan 0.000 0.462 84 A N 3.498 126.353 122.820 0.058 0.000 2.457 84 A HA 0.513 4.833 4.320 -0.000 0.000 0.305 84 A C -1.496 176.009 177.584 -0.132 0.000 1.110 84 A CA -0.813 51.158 52.037 -0.109 0.000 0.616 84 A CB 0.838 19.663 19.000 -0.290 0.000 1.371 84 A HN 0.440 nan 8.150 nan 0.000 0.525 85 I N 0.761 121.186 120.570 -0.241 0.000 2.378 85 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 85 I C -1.488 174.422 176.117 -0.345 0.000 0.992 85 I CA -0.347 60.835 61.300 -0.197 0.000 1.154 85 I CB 1.374 39.282 38.000 -0.153 0.000 1.315 85 I HN 0.562 nan 8.210 nan 0.000 0.448 86 Y N 5.922 126.207 120.300 -0.024 0.000 2.331 86 Y HA 0.446 4.996 4.550 0.000 0.000 0.338 86 Y C -0.387 175.552 175.900 0.065 0.000 0.976 86 Y CA -0.476 57.717 58.100 0.155 0.000 1.137 86 Y CB 0.974 39.605 38.460 0.285 0.000 1.172 86 Y HN 0.305 nan 8.280 nan 0.000 0.478 87 F N 2.361 122.558 119.950 0.411 0.000 2.422 87 F HA 0.542 5.069 4.527 -0.000 0.000 0.333 87 F C 0.150 176.064 175.800 0.190 0.000 1.095 87 F CA -0.873 57.290 58.000 0.272 0.000 1.038 87 F CB 1.190 40.287 39.000 0.162 0.000 1.156 87 F HN 0.471 nan 8.300 nan 0.000 0.483 88 c N 3.034 121.700 118.600 0.111 0.000 2.493 88 c HA 0.971 5.541 4.570 -0.000 0.000 0.326 88 c C -0.691 173.311 174.090 -0.147 0.000 1.200 88 c CA -0.268 55.757 56.329 -0.506 0.000 1.739 88 c CB 0.166 42.011 42.510 -1.109 0.000 2.300 88 c HN 1.001 nan 8.230 nan 0.000 0.500 89 A N 5.053 127.697 122.820 -0.293 0.000 2.486 89 A HA 0.832 5.152 4.320 -0.000 0.000 0.300 89 A C -1.635 175.805 177.584 -0.241 0.000 1.048 89 A CA -0.491 51.359 52.037 -0.312 0.000 0.696 89 A CB 1.012 19.625 19.000 -0.645 0.000 1.278 89 A HN 0.945 nan 8.150 nan 0.000 0.405 90 L N 1.560 122.667 121.223 -0.193 0.000 2.362 90 L HA 0.486 4.826 4.340 -0.000 0.000 0.271 90 L C -0.642 176.201 176.870 -0.045 0.000 1.002 90 L CA -0.507 54.275 54.840 -0.097 0.000 0.818 90 L CB 1.985 43.976 42.059 -0.113 0.000 1.298 90 L HN 0.858 nan 8.230 nan 0.000 0.420 91 W N 3.761 124.977 121.300 -0.139 0.000 2.332 91 W HA 0.221 4.881 4.660 -0.000 0.000 0.306 91 W C -0.500 175.934 176.519 -0.141 0.000 1.149 91 W CA -0.363 56.910 57.345 -0.121 0.000 1.271 91 W CB 1.351 30.841 29.460 0.050 0.000 1.243 91 W HN 0.565 nan 8.180 nan 0.000 0.459 92 N N 4.099 122.255 118.700 -0.907 0.000 3.194 92 N HA 0.124 4.864 4.740 -0.000 0.000 0.271 92 N C 0.385 175.438 175.510 -0.761 0.000 1.308 92 N CA 0.398 53.017 53.050 -0.719 0.000 1.042 92 N CB 0.434 38.495 38.487 -0.710 0.000 1.310 92 N HN 0.498 nan 8.380 nan 0.000 0.502 93 S N 1.391 116.677 115.700 -0.689 0.000 1.637 93 S HA -0.356 4.114 4.470 -0.000 0.000 0.232 93 S C 0.711 175.118 174.600 -0.321 0.000 0.808 93 S CA 2.061 60.070 58.200 -0.318 0.000 1.437 93 S CB -1.237 61.880 63.200 -0.139 0.000 1.838 93 S HN 0.867 nan 8.310 nan 0.000 0.525 94 N N 1.934 120.350 118.700 -0.474 0.000 2.232 94 N HA 0.338 5.078 4.740 -0.000 0.000 0.240 94 N C -0.452 174.853 175.510 -0.342 0.000 1.307 94 N CA 0.303 53.224 53.050 -0.215 0.000 0.859 94 N CB 0.130 38.615 38.487 -0.003 0.000 1.260 94 N HN 0.981 nan 8.380 nan 0.000 0.501 95 H N -2.792 115.540 119.070 -1.230 0.000 3.037 95 H HA 0.535 5.091 4.556 -0.000 0.000 0.336 95 H C -1.949 172.938 175.328 -0.736 0.000 1.323 95 H CA -1.317 54.318 56.048 -0.688 0.000 1.159 95 H CB 0.774 30.354 29.762 -0.304 0.000 1.882 95 H HN 0.024 nan 8.280 nan 0.000 0.535 96 L N 2.269 123.396 121.223 -0.159 0.000 2.309 96 L HA 0.639 4.979 4.340 -0.000 0.000 0.282 96 L C -1.256 175.458 176.870 -0.259 0.000 1.036 96 L CA -0.624 54.151 54.840 -0.109 0.000 0.806 96 L CB 1.610 43.703 42.059 0.058 0.000 1.220 96 L HN 0.644 nan 8.230 nan 0.000 0.429 97 V N 5.295 125.017 119.914 -0.319 0.000 2.444 97 V HA 0.416 4.536 4.120 -0.000 0.000 0.294 97 V C -0.329 175.642 176.094 -0.205 0.000 1.022 97 V CA -0.513 61.664 62.300 -0.204 0.000 0.850 97 V CB 1.269 32.988 31.823 -0.174 0.000 0.992 97 V HN 0.513 nan 8.190 nan 0.000 0.426 98 F N 2.248 122.176 119.950 -0.037 0.000 2.371 98 F HA 0.695 5.222 4.527 -0.000 0.000 0.329 98 F C 1.213 177.030 175.800 0.029 0.000 1.107 98 F CA 0.322 58.311 58.000 -0.018 0.000 1.137 98 F CB 1.170 40.136 39.000 -0.058 0.000 1.214 98 F HN 0.591 nan 8.300 nan 0.000 0.536 99 G N 0.120 109.110 108.800 0.317 0.000 2.543 99 G HA2 0.408 4.368 3.960 -0.000 0.000 0.290 99 G HA3 0.408 4.368 3.960 -0.000 0.000 0.290 99 G C 0.895 175.989 174.900 0.323 0.000 1.310 99 G CA -0.325 44.903 45.100 0.214 0.000 1.025 99 G HN 0.879 nan 8.290 nan 0.000 0.502 100 G N -1.632 107.298 108.800 0.216 0.000 2.813 100 G HA2 0.472 4.432 3.960 -0.000 0.000 0.209 100 G HA3 0.472 4.432 3.960 -0.000 0.000 0.209 100 G C 0.974 175.958 174.900 0.140 0.000 1.150 100 G CA 0.965 46.200 45.100 0.226 0.000 0.785 100 G HN 1.953 nan 8.290 nan 0.000 0.535 101 G N -1.490 107.289 108.800 -0.036 0.000 2.705 101 G HA2 0.090 4.050 3.960 -0.000 0.000 0.686 101 G HA3 0.090 4.050 3.960 -0.000 0.000 0.686 101 G C -0.527 174.251 174.900 -0.203 0.000 1.285 101 G CA -0.342 44.424 45.100 -0.556 0.000 0.800 101 G HN 0.601 nan 8.290 nan 0.000 0.611 102 T N 1.866 116.358 114.554 -0.102 0.000 2.812 102 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 102 T C 0.269 175.011 174.700 0.071 0.000 0.990 102 T CA -0.591 61.537 62.100 0.047 0.000 0.960 102 T CB 1.636 70.598 68.868 0.158 0.000 0.948 102 T HN 0.696 nan 8.240 nan 0.000 0.438 103 K N 3.416 123.851 120.400 0.057 0.000 2.285 103 K HA 0.424 4.744 4.320 -0.000 0.000 0.286 103 K C -0.756 175.925 176.600 0.134 0.000 1.072 103 K CA -0.697 55.640 56.287 0.083 0.000 0.913 103 K CB 0.371 32.911 32.500 0.067 0.000 1.067 103 K HN 0.365 nan 8.250 nan 0.000 0.479 104 L N 4.409 125.750 121.223 0.197 0.000 2.264 104 L HA 0.303 4.643 4.340 -0.000 0.000 0.289 104 L C -0.571 176.395 176.870 0.160 0.000 1.044 104 L CA 0.126 55.079 54.840 0.189 0.000 0.807 104 L CB 1.213 43.435 42.059 0.271 0.000 1.192 104 L HN 0.686 nan 8.230 nan 0.000 0.425 105 E N 4.986 125.270 120.200 0.140 0.000 2.191 105 E HA 0.390 4.740 4.350 -0.000 0.000 0.274 105 E C -1.310 175.365 176.600 0.126 0.000 0.948 105 E CA -0.873 55.624 56.400 0.161 0.000 0.802 105 E CB 1.277 31.109 29.700 0.220 0.000 1.137 105 E HN 0.506 nan 8.360 nan 0.000 0.397 106 I N 4.675 125.303 120.570 0.097 0.000 2.330 106 I HA 0.166 4.335 4.170 -0.000 0.000 0.289 106 I C 0.405 176.522 176.117 -0.000 0.000 1.001 106 I CA -0.789 60.530 61.300 0.032 0.000 1.193 106 I CB 0.852 38.840 38.000 -0.020 0.000 1.345 106 I HN 0.535 nan 8.210 nan 0.000 0.461 107 K N 7.920 128.338 120.400 0.030 0.000 2.436 107 K HA 0.165 4.485 4.320 -0.000 0.000 0.275 107 K C -0.274 176.190 176.600 -0.227 0.000 0.999 107 K CA 0.136 56.424 56.287 0.003 0.000 0.980 107 K CB 0.890 33.442 32.500 0.086 0.000 0.919 107 K HN 0.839 nan 8.250 nan 0.000 0.484 108 R N -0.335 119.869 120.500 -0.493 0.000 2.781 108 R HA 0.293 4.633 4.340 -0.000 0.000 0.269 108 R C -0.942 175.206 176.300 -0.254 0.000 1.025 108 R CA -0.801 55.044 56.100 -0.425 0.000 0.914 108 R CB -0.035 29.920 30.300 -0.575 0.000 1.236 108 R HN 0.585 nan 8.270 nan 0.000 0.465 109 T N -0.538 113.949 114.554 -0.111 0.000 2.888 109 T HA 0.205 4.555 4.350 -0.000 0.000 0.301 109 T C 0.619 175.376 174.700 0.095 0.000 1.001 109 T CA -0.707 61.400 62.100 0.012 0.000 1.147 109 T CB 0.608 69.481 68.868 0.009 0.000 0.931 109 T HN 0.409 nan 8.240 nan 0.000 0.541 110 V N 2.826 122.863 119.914 0.205 0.000 2.832 110 V HA 0.276 4.396 4.120 -0.000 0.000 0.299 110 V C 0.880 177.120 176.094 0.244 0.000 1.201 110 V CA 0.988 63.472 62.300 0.308 0.000 1.325 110 V CB -0.634 31.329 31.823 0.233 0.000 0.871 110 V HN 1.270 nan 8.190 nan 0.000 0.509 111 A N 5.330 128.340 122.820 0.315 0.000 2.411 111 A HA 0.800 5.120 4.320 -0.000 0.000 0.285 111 A C 0.045 177.713 177.584 0.140 0.000 1.129 111 A CA -0.043 52.112 52.037 0.196 0.000 0.736 111 A CB 1.109 20.207 19.000 0.164 0.000 1.186 111 A HN 1.435 nan 8.150 nan 0.000 0.445 112 A N 4.482 127.335 122.820 0.054 0.000 2.445 112 A HA 0.660 4.980 4.320 -0.000 0.000 0.242 112 A C -2.088 175.435 177.584 -0.101 0.000 1.075 112 A CA -0.992 50.980 52.037 -0.110 0.000 0.777 112 A CB -0.282 18.706 19.000 -0.020 0.000 1.013 112 A HN 0.608 nan 8.150 nan 0.000 0.493 113 P HA 0.228 nan 4.420 nan 0.000 0.276 113 P C -0.603 176.666 177.300 -0.053 0.000 1.244 113 P CA -0.279 62.788 63.100 -0.055 0.000 0.801 113 P CB 1.091 32.616 31.700 -0.291 0.000 1.006 114 S N 0.642 116.363 115.700 0.035 0.000 2.438 114 S HA 0.338 4.808 4.470 -0.000 0.000 0.293 114 S C 0.117 174.617 174.600 -0.166 0.000 1.141 114 S CA -0.571 57.586 58.200 -0.070 0.000 1.080 114 S CB 0.455 63.726 63.200 0.118 0.000 0.978 114 S HN 0.178 nan 8.310 nan 0.000 0.479 115 V N 4.499 124.166 119.914 -0.412 0.000 2.539 115 V HA 0.610 4.730 4.120 -0.000 0.000 0.292 115 V C -0.781 174.877 176.094 -0.728 0.000 1.045 115 V CA -0.496 61.587 62.300 -0.362 0.000 0.945 115 V CB 0.680 32.348 31.823 -0.258 0.000 0.993 115 V HN 0.764 nan 8.190 nan 0.000 0.464 116 F N 3.713 123.593 119.950 -0.118 0.000 2.581 116 F HA 0.634 5.161 4.527 -0.000 0.000 0.311 116 F C -0.342 175.272 175.800 -0.310 0.000 1.113 116 F CA -0.485 57.361 58.000 -0.257 0.000 0.935 116 F CB 1.939 40.741 39.000 -0.331 0.000 1.232 116 F HN 0.318 nan 8.300 nan 0.000 0.445 117 I N 3.021 123.475 120.570 -0.193 0.000 2.465 117 I HA 0.554 4.724 4.170 -0.000 0.000 0.291 117 I C -1.705 174.257 176.117 -0.258 0.000 1.014 117 I CA -0.659 60.614 61.300 -0.044 0.000 1.093 117 I CB 1.127 39.245 38.000 0.198 0.000 1.267 117 I HN 0.432 nan 8.210 nan 0.000 0.431 118 F N 8.646 128.690 119.950 0.155 0.000 2.427 118 F HA 0.519 5.046 4.527 -0.000 0.000 0.348 118 F C -2.081 173.641 175.800 -0.129 0.000 1.125 118 F CA -2.268 55.729 58.000 -0.005 0.000 0.989 118 F CB 1.181 40.191 39.000 0.015 0.000 1.165 118 F HN 0.268 nan 8.300 nan 0.000 0.442 119 P HA 0.181 nan 4.420 nan 0.000 0.274 119 P C -2.652 174.501 177.300 -0.244 0.000 1.246 119 P CA -1.434 61.333 63.100 -0.556 0.000 0.795 119 P CB 0.420 31.461 31.700 -1.099 0.000 1.006 120 P HA 0.035 nan 4.420 nan 0.000 0.271 120 P C 0.166 177.362 177.300 -0.174 0.000 1.218 120 P CA 0.083 63.024 63.100 -0.265 0.000 0.780 120 P CB 0.474 31.894 31.700 -0.467 0.000 0.901 121 S N 0.798 116.423 115.700 -0.125 0.000 2.603 121 S HA 0.050 4.520 4.470 -0.000 0.000 0.268 121 S C 1.168 175.731 174.600 -0.061 0.000 1.317 121 S CA -0.457 57.695 58.200 -0.080 0.000 1.012 121 S CB -0.102 63.056 63.200 -0.071 0.000 0.926 121 S HN 0.337 nan 8.310 nan 0.000 0.539 122 D N 2.638 123.020 120.400 -0.031 0.000 2.117 122 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 122 D C 1.627 177.918 176.300 -0.016 0.000 0.987 122 D CA 1.510 55.505 54.000 -0.009 0.000 0.829 122 D CB -0.092 40.710 40.800 0.004 0.000 0.961 122 D HN 0.741 nan 8.370 nan 0.000 0.460 123 E N 0.990 121.175 120.200 -0.024 0.000 2.085 123 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 123 E C 2.164 178.746 176.600 -0.031 0.000 0.994 123 E CA 0.729 57.115 56.400 -0.024 0.000 0.801 123 E CB -0.140 29.543 29.700 -0.028 0.000 0.743 123 E HN 0.267 nan 8.360 nan 0.000 0.453 124 Q N 0.602 120.374 119.800 -0.047 0.000 2.119 124 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 124 Q C 2.274 178.244 176.000 -0.050 0.000 0.972 124 Q CA 0.876 56.645 55.803 -0.057 0.000 0.847 124 Q CB 0.021 28.709 28.738 -0.084 0.000 0.903 124 Q HN 0.354 nan 8.270 nan 0.000 0.433 125 L N 0.460 121.656 121.223 -0.045 0.000 2.083 125 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 125 L C 2.389 179.260 176.870 0.002 0.000 1.083 125 L CA 1.231 56.060 54.840 -0.018 0.000 0.752 125 L CB -0.332 41.737 42.059 0.017 0.000 0.899 125 L HN 0.095 nan 8.230 nan 0.000 0.433 126 K N 0.040 120.439 120.400 -0.002 0.000 2.152 126 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 126 K C 2.167 178.766 176.600 -0.001 0.000 1.048 126 K CA 1.681 57.970 56.287 0.002 0.000 0.933 126 K CB -0.255 32.244 32.500 -0.001 0.000 0.721 126 K HN 0.398 nan 8.250 nan 0.000 0.447 127 S N -0.504 115.191 115.700 -0.009 0.000 2.603 127 S HA 0.037 4.507 4.470 -0.000 0.000 0.229 127 S C 1.441 176.037 174.600 -0.005 0.000 0.972 127 S CA 0.648 58.842 58.200 -0.010 0.000 0.935 127 S CB 0.001 63.191 63.200 -0.018 0.000 0.769 127 S HN 0.482 nan 8.310 nan 0.000 0.536 128 G N 0.130 108.930 108.800 0.000 0.000 2.199 128 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 128 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 128 G C 0.157 175.059 174.900 0.004 0.000 0.982 128 G CA 0.287 45.392 45.100 0.008 0.000 0.632 128 G HN 0.831 nan 8.290 nan 0.000 0.529 129 T N -0.258 114.287 114.554 -0.016 0.000 2.932 129 T HA 0.828 5.178 4.350 -0.000 0.000 0.289 129 T C -0.195 174.457 174.700 -0.081 0.000 1.039 129 T CA 0.146 62.226 62.100 -0.034 0.000 1.024 129 T CB 2.342 71.189 68.868 -0.036 0.000 1.090 129 T HN 1.585 nan 8.240 nan 0.000 0.496 130 A N 1.319 124.065 122.820 -0.125 0.000 2.353 130 A HA 0.708 5.028 4.320 -0.000 0.000 0.299 130 A C -0.332 177.095 177.584 -0.261 0.000 1.089 130 A CA -0.729 51.144 52.037 -0.274 0.000 0.736 130 A CB 1.214 19.918 19.000 -0.493 0.000 1.195 130 A HN 0.628 nan 8.150 nan 0.000 0.447 131 S N 1.131 116.688 115.700 -0.239 0.000 2.456 131 S HA 0.539 5.009 4.470 -0.000 0.000 0.316 131 S C -0.339 174.151 174.600 -0.183 0.000 1.089 131 S CA -0.406 57.688 58.200 -0.176 0.000 1.101 131 S CB 1.244 64.383 63.200 -0.101 0.000 0.995 131 S HN 0.605 nan 8.310 nan 0.000 0.468 132 V N 4.654 124.454 119.914 -0.191 0.000 2.370 132 V HA 0.463 4.583 4.120 -0.000 0.000 0.283 132 V C -0.172 175.997 176.094 0.125 0.000 1.023 132 V CA -0.597 61.645 62.300 -0.098 0.000 0.857 132 V CB 1.485 33.142 31.823 -0.277 0.000 0.985 132 V HN 0.635 nan 8.190 nan 0.000 0.443 133 V N 4.004 124.110 119.914 0.322 0.000 2.513 133 V HA 0.443 4.563 4.120 -0.000 0.000 0.299 133 V C -0.165 176.295 176.094 0.610 0.000 1.035 133 V CA -0.509 62.068 62.300 0.461 0.000 0.889 133 V CB 1.834 33.856 31.823 0.333 0.000 0.988 133 V HN 0.989 nan 8.190 nan 0.000 0.440 134 c N 6.694 125.612 118.600 0.530 0.000 2.340 134 c HA 0.770 5.340 4.570 -0.000 0.000 0.323 134 c C -0.660 173.573 174.090 0.238 0.000 1.260 134 c CA -0.603 55.892 56.329 0.277 0.000 1.464 134 c CB 0.371 42.818 42.510 -0.105 0.000 2.156 134 c HN 0.838 nan 8.230 nan 0.000 0.476 135 L N 6.967 128.351 121.223 0.268 0.000 2.305 135 L HA 0.755 5.095 4.340 -0.000 0.000 0.284 135 L C -1.205 175.822 176.870 0.261 0.000 1.013 135 L CA -0.110 54.913 54.840 0.305 0.000 0.819 135 L CB 1.257 43.576 42.059 0.434 0.000 1.227 135 L HN 0.581 nan 8.230 nan 0.000 0.417 136 L N 5.275 126.621 121.223 0.205 0.000 2.280 136 L HA 0.516 4.855 4.340 -0.000 0.000 0.287 136 L C -0.305 176.785 176.870 0.366 0.000 1.023 136 L CA -0.037 54.895 54.840 0.153 0.000 0.819 136 L CB 1.094 43.102 42.059 -0.086 0.000 1.212 136 L HN 0.619 nan 8.230 nan 0.000 0.420 137 N N 2.122 121.044 118.700 0.370 0.000 2.362 137 N HA 0.367 5.107 4.740 -0.000 0.000 0.298 137 N C -0.718 174.987 175.510 0.324 0.000 1.048 137 N CA -0.543 52.718 53.050 0.351 0.000 0.858 137 N CB 0.829 39.512 38.487 0.327 0.000 1.218 137 N HN 0.534 nan 8.380 nan 0.000 0.488 138 N N 1.310 120.125 118.700 0.192 0.000 2.629 138 N HA -0.245 4.495 4.740 -0.000 0.000 0.278 138 N C -1.276 174.311 175.510 0.128 0.000 1.102 138 N CA 0.563 53.653 53.050 0.066 0.000 0.759 138 N CB -1.311 37.211 38.487 0.058 0.000 0.911 138 N HN 0.380 nan 8.380 nan 0.000 0.553 139 F N -1.005 119.002 119.950 0.095 0.000 2.654 139 F HA 0.880 5.407 4.527 -0.000 0.000 0.334 139 F C -0.454 175.533 175.800 0.311 0.000 1.078 139 F CA -1.529 56.507 58.000 0.061 0.000 0.986 139 F CB 1.233 40.120 39.000 -0.188 0.000 1.362 139 F HN 0.067 nan 8.300 nan 0.000 0.498 140 Y N 1.192 121.736 120.300 0.407 0.000 2.465 140 Y HA 0.438 4.988 4.550 -0.000 0.000 0.323 140 Y C -3.033 173.163 175.900 0.495 0.000 1.191 140 Y CA -2.070 56.281 58.100 0.418 0.000 1.082 140 Y CB 1.952 40.532 38.460 0.199 0.000 1.334 140 Y HN 0.539 nan 8.280 nan 0.000 0.449 141 P HA 0.119 nan 4.420 nan 0.000 0.288 141 P C 0.162 177.463 177.300 0.001 0.000 1.291 141 P CA 0.072 62.800 63.100 -0.620 0.000 0.766 141 P CB 1.008 32.394 31.700 -0.525 0.000 1.242 142 R N -0.475 119.875 120.500 -0.249 0.000 2.115 142 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 142 R C 0.069 176.414 176.300 0.074 0.000 1.100 142 R CA 0.799 56.767 56.100 -0.220 0.000 0.980 142 R CB -0.338 29.500 30.300 -0.771 0.000 0.875 142 R HN 0.432 nan 8.270 nan 0.000 0.445 143 E N 0.730 120.893 120.200 -0.062 0.000 2.491 143 E HA 0.108 4.458 4.350 -0.000 0.000 0.250 143 E C -1.019 175.545 176.600 -0.060 0.000 1.061 143 E CA 0.529 56.882 56.400 -0.078 0.000 0.942 143 E CB 1.057 30.675 29.700 -0.137 0.000 0.957 143 E HN 0.336 nan 8.360 nan 0.000 0.480 144 A N 3.857 126.654 122.820 -0.040 0.000 2.488 144 A HA 0.496 4.816 4.320 -0.000 0.000 0.295 144 A C -0.908 176.617 177.584 -0.098 0.000 1.045 144 A CA -0.894 51.090 52.037 -0.089 0.000 0.703 144 A CB 1.308 20.157 19.000 -0.251 0.000 1.271 144 A HN 0.378 nan 8.150 nan 0.000 0.400 145 K N 2.330 122.668 120.400 -0.103 0.000 2.265 145 K HA 0.622 4.942 4.320 -0.000 0.000 0.267 145 K C -1.347 175.179 176.600 -0.124 0.000 0.994 145 K CA -0.355 55.877 56.287 -0.092 0.000 0.860 145 K CB 1.232 33.687 32.500 -0.075 0.000 1.099 145 K HN 0.496 nan 8.250 nan 0.000 0.448 146 V N 4.250 124.085 119.914 -0.131 0.000 2.357 146 V HA 0.312 4.432 4.120 -0.000 0.000 0.284 146 V C -0.460 175.511 176.094 -0.205 0.000 1.018 146 V CA -0.874 61.301 62.300 -0.208 0.000 0.841 146 V CB 1.203 32.881 31.823 -0.242 0.000 0.991 146 V HN 0.784 nan 8.190 nan 0.000 0.437 147 Q N 3.009 122.676 119.800 -0.222 0.000 2.333 147 Q HA 0.452 4.792 4.340 -0.000 0.000 0.267 147 Q C -1.590 174.321 176.000 -0.147 0.000 1.012 147 Q CA -0.535 55.192 55.803 -0.126 0.000 0.824 147 Q CB 2.021 30.721 28.738 -0.062 0.000 1.290 147 Q HN 0.770 nan 8.270 nan 0.000 0.449 148 W N 3.009 124.315 121.300 0.010 0.000 2.365 148 W HA 0.420 5.080 4.660 0.000 0.000 0.316 148 W C -0.255 176.256 176.519 -0.015 0.000 1.164 148 W CA -0.512 56.844 57.345 0.019 0.000 1.204 148 W CB 1.243 30.729 29.460 0.044 0.000 1.213 148 W HN 0.288 nan 8.180 nan 0.000 0.539 149 K N 2.737 123.323 120.400 0.310 0.000 2.578 149 K HA 0.424 4.744 4.320 -0.000 0.000 0.250 149 K C -1.395 175.198 176.600 -0.011 0.000 0.955 149 K CA -0.856 55.486 56.287 0.092 0.000 0.825 149 K CB 2.118 34.636 32.500 0.030 0.000 1.151 149 K HN 0.125 nan 8.250 nan 0.000 0.432 150 V N 3.226 123.039 119.914 -0.169 0.000 2.311 150 V HA 0.124 4.244 4.120 -0.000 0.000 0.275 150 V C -0.088 175.732 176.094 -0.457 0.000 1.022 150 V CA -0.640 61.382 62.300 -0.463 0.000 0.830 150 V CB 0.759 32.229 31.823 -0.588 0.000 1.012 150 V HN 0.875 nan 8.190 nan 0.000 0.452 151 D N 4.367 124.537 120.400 -0.383 0.000 2.705 151 D HA -0.203 4.437 4.640 -0.000 0.000 0.240 151 D C 0.736 176.944 176.300 -0.153 0.000 1.137 151 D CA 1.083 54.944 54.000 -0.230 0.000 0.677 151 D CB -0.830 39.871 40.800 -0.165 0.000 1.049 151 D HN 0.983 nan 8.370 nan 0.000 0.427 152 N N -2.516 116.108 118.700 -0.127 0.000 2.753 152 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 152 N C -0.143 175.324 175.510 -0.072 0.000 1.097 152 N CA 1.297 54.299 53.050 -0.079 0.000 0.786 152 N CB -0.901 37.551 38.487 -0.059 0.000 1.137 152 N HN 0.571 nan 8.380 nan 0.000 0.566 153 A N 0.311 123.069 122.820 -0.104 0.000 2.273 153 A HA 0.609 4.929 4.320 -0.000 0.000 0.320 153 A C -0.022 177.531 177.584 -0.051 0.000 1.358 153 A CA -0.547 51.440 52.037 -0.084 0.000 0.910 153 A CB 0.312 19.234 19.000 -0.129 0.000 1.159 153 A HN 0.192 nan 8.150 nan 0.000 0.526 154 L N 3.082 124.295 121.223 -0.016 0.000 2.615 154 L HA 0.029 4.369 4.340 -0.000 0.000 0.271 154 L C 0.931 177.820 176.870 0.031 0.000 1.183 154 L CA 0.674 55.526 54.840 0.019 0.000 0.933 154 L CB -0.252 41.816 42.059 0.015 0.000 1.199 154 L HN 0.607 nan 8.230 nan 0.000 0.487 155 Q N 1.849 121.694 119.800 0.074 0.000 2.396 155 Q HA 0.565 4.905 4.340 -0.000 0.000 0.221 155 Q C -0.392 175.659 176.000 0.084 0.000 1.025 155 Q CA -0.207 55.639 55.803 0.073 0.000 0.946 155 Q CB 1.411 30.211 28.738 0.102 0.000 1.224 155 Q HN 0.662 nan 8.270 nan 0.000 0.539 156 S N -1.638 114.103 115.700 0.068 0.000 2.560 156 S HA 0.462 4.932 4.470 -0.000 0.000 0.283 156 S C 0.063 174.695 174.600 0.054 0.000 1.141 156 S CA -0.120 58.118 58.200 0.064 0.000 0.902 156 S CB 1.565 64.792 63.200 0.044 0.000 1.104 156 S HN 0.857 nan 8.310 nan 0.000 0.454 157 G N 2.458 111.294 108.800 0.059 0.000 2.168 157 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.263 157 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.263 157 G C 0.047 174.973 174.900 0.044 0.000 0.977 157 G CA 0.610 45.739 45.100 0.048 0.000 0.659 157 G HN 0.945 nan 8.290 nan 0.000 0.533 158 N N -0.352 118.377 118.700 0.047 0.000 2.365 158 N HA 0.379 5.119 4.740 -0.000 0.000 0.257 158 N C -0.032 175.491 175.510 0.022 0.000 1.287 158 N CA 0.517 53.581 53.050 0.023 0.000 0.882 158 N CB 0.309 38.796 38.487 -0.000 0.000 1.250 158 N HN 1.004 nan 8.380 nan 0.000 0.507 159 S N -0.908 114.841 115.700 0.082 0.000 2.546 159 S HA 0.541 5.011 4.470 -0.000 0.000 0.272 159 S C -1.177 173.509 174.600 0.142 0.000 1.140 159 S CA -0.704 57.583 58.200 0.144 0.000 0.920 159 S CB 2.340 65.736 63.200 0.327 0.000 1.083 159 S HN 0.143 nan 8.310 nan 0.000 0.476 160 Q N 1.199 121.083 119.800 0.140 0.000 2.377 160 Q HA 0.558 4.898 4.340 -0.000 0.000 0.271 160 Q C -1.001 175.080 176.000 0.136 0.000 1.077 160 Q CA -0.789 55.082 55.803 0.114 0.000 0.820 160 Q CB 2.481 31.268 28.738 0.082 0.000 1.347 160 Q HN 0.871 nan 8.270 nan 0.000 0.444 161 E N 0.003 120.271 120.200 0.113 0.000 2.336 161 E HA 0.768 5.118 4.350 -0.000 0.000 0.267 161 E C -1.132 175.526 176.600 0.097 0.000 0.906 161 E CA -0.921 55.548 56.400 0.115 0.000 0.781 161 E CB 2.183 31.946 29.700 0.104 0.000 1.261 161 E HN 0.234 nan 8.360 nan 0.000 0.436 162 S N 0.490 116.253 115.700 0.105 0.000 2.541 162 S HA 0.526 4.996 4.470 -0.000 0.000 0.280 162 S C -1.641 173.028 174.600 0.115 0.000 1.112 162 S CA -0.755 57.502 58.200 0.095 0.000 0.925 162 S CB 2.038 65.288 63.200 0.083 0.000 1.067 162 S HN 0.438 nan 8.310 nan 0.000 0.479 163 V N 3.669 123.649 119.914 0.109 0.000 2.735 163 V HA 0.774 4.894 4.120 -0.000 0.000 0.310 163 V C 0.160 176.325 176.094 0.119 0.000 1.061 163 V CA -0.371 62.010 62.300 0.136 0.000 0.913 163 V CB 2.002 33.903 31.823 0.130 0.000 1.005 163 V HN 1.068 nan 8.190 nan 0.000 0.428 164 T N 3.027 117.657 114.554 0.126 0.000 2.788 164 T HA 0.511 4.861 4.350 -0.000 0.000 0.280 164 T C -0.006 174.771 174.700 0.129 0.000 0.984 164 T CA -0.584 61.568 62.100 0.087 0.000 0.972 164 T CB 0.899 69.792 68.868 0.041 0.000 1.039 164 T HN 0.685 nan 8.240 nan 0.000 0.530 165 E N 0.716 120.952 120.200 0.060 0.000 2.373 165 E HA 0.100 4.450 4.350 -0.000 0.000 0.263 165 E C 0.137 176.701 176.600 -0.059 0.000 1.073 165 E CA -0.343 56.094 56.400 0.061 0.000 0.894 165 E CB 0.579 30.280 29.700 0.001 0.000 1.008 165 E HN 0.731 nan 8.360 nan 0.000 0.420 166 Q N 1.911 121.618 119.800 -0.156 0.000 2.262 166 Q HA -0.112 4.228 4.340 -0.000 0.000 0.298 166 Q C -0.247 175.572 176.000 -0.302 0.000 1.083 166 Q CA 0.104 55.566 55.803 -0.569 0.000 0.962 166 Q CB 0.442 28.891 28.738 -0.481 0.000 1.104 166 Q HN 0.272 nan 8.270 nan 0.000 0.376 167 D N 2.377 122.590 120.400 -0.311 0.000 2.458 167 D HA -0.036 4.604 4.640 -0.000 0.000 0.243 167 D C 0.214 176.423 176.300 -0.152 0.000 1.146 167 D CA 0.332 54.220 54.000 -0.186 0.000 0.877 167 D CB 1.133 41.834 40.800 -0.166 0.000 1.176 167 D HN 0.604 nan 8.370 nan 0.000 0.461 168 S N 3.217 118.853 115.700 -0.105 0.000 2.419 168 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 168 S C 1.617 176.173 174.600 -0.072 0.000 1.016 168 S CA 1.151 59.305 58.200 -0.076 0.000 0.974 168 S CB 0.088 63.255 63.200 -0.055 0.000 0.786 168 S HN 0.634 nan 8.310 nan 0.000 0.492 169 K N 2.046 122.400 120.400 -0.077 0.000 1.997 169 K HA -0.042 4.278 4.320 -0.000 0.000 0.212 169 K C 1.205 177.755 176.600 -0.084 0.000 1.033 169 K CA 1.591 57.837 56.287 -0.068 0.000 0.950 169 K CB -0.668 31.797 32.500 -0.058 0.000 0.751 169 K HN 0.249 nan 8.250 nan 0.000 0.444 170 D N 0.051 120.394 120.400 -0.096 0.000 2.340 170 D HA 0.040 4.680 4.640 -0.000 0.000 0.220 170 D C -0.282 175.920 176.300 -0.163 0.000 1.039 170 D CA 0.267 54.201 54.000 -0.109 0.000 0.866 170 D CB 0.291 41.041 40.800 -0.084 0.000 0.913 170 D HN 0.313 nan 8.370 nan 0.000 0.523 171 S N -1.116 114.473 115.700 -0.185 0.000 3.521 171 S HA -0.194 4.276 4.470 -0.000 0.000 0.328 171 S C 0.573 174.989 174.600 -0.308 0.000 1.165 171 S CA 1.045 59.097 58.200 -0.248 0.000 0.941 171 S CB -2.701 60.342 63.200 -0.262 0.000 0.951 171 S HN 0.836 nan 8.310 nan 0.000 0.539 172 T N -1.489 112.888 114.554 -0.295 0.000 2.923 172 T HA 0.765 5.115 4.350 -0.000 0.000 0.281 172 T C -0.334 174.027 174.700 -0.564 0.000 0.995 172 T CA -0.660 61.265 62.100 -0.292 0.000 0.985 172 T CB 1.054 69.830 68.868 -0.153 0.000 1.114 172 T HN 0.170 nan 8.240 nan 0.000 0.548 173 Y N -0.785 119.254 120.300 -0.435 0.000 2.562 173 Y HA 0.657 5.207 4.550 -0.000 0.000 0.343 173 Y C 0.347 175.845 175.900 -0.669 0.000 1.025 173 Y CA -0.938 56.838 58.100 -0.539 0.000 1.082 173 Y CB 2.600 40.662 38.460 -0.663 0.000 1.264 173 Y HN 0.724 nan 8.280 nan 0.000 0.478 174 S N 2.181 117.834 115.700 -0.077 0.000 2.538 174 S HA 0.668 5.138 4.470 -0.000 0.000 0.288 174 S C -1.581 173.194 174.600 0.293 0.000 1.108 174 S CA -0.712 57.582 58.200 0.156 0.000 0.971 174 S CB 1.448 64.715 63.200 0.111 0.000 1.041 174 S HN 0.586 nan 8.310 nan 0.000 0.483 175 L N 2.717 124.216 121.223 0.459 0.000 2.354 175 L HA 0.905 5.245 4.340 -0.000 0.000 0.264 175 L C -0.907 176.099 176.870 0.226 0.000 1.008 175 L CA -0.310 54.723 54.840 0.322 0.000 0.819 175 L CB 2.033 44.304 42.059 0.353 0.000 1.339 175 L HN 0.755 nan 8.230 nan 0.000 0.420 176 S N 1.562 117.368 115.700 0.176 0.000 2.547 176 S HA 0.660 5.130 4.470 -0.000 0.000 0.281 176 S C -0.939 173.760 174.600 0.166 0.000 1.118 176 S CA -0.618 57.687 58.200 0.174 0.000 0.947 176 S CB 1.768 65.065 63.200 0.162 0.000 1.053 176 S HN 0.619 nan 8.310 nan 0.000 0.482 177 S N 1.482 117.299 115.700 0.195 0.000 2.502 177 S HA 0.747 5.217 4.470 -0.000 0.000 0.304 177 S C -0.932 173.926 174.600 0.430 0.000 1.097 177 S CA -0.423 57.931 58.200 0.256 0.000 1.045 177 S CB 1.244 64.539 63.200 0.159 0.000 1.019 177 S HN 0.816 nan 8.310 nan 0.000 0.481 178 T N 4.645 119.418 114.554 0.364 0.000 2.791 178 T HA 0.411 4.761 4.350 -0.000 0.000 0.288 178 T C -0.839 173.959 174.700 0.164 0.000 0.999 178 T CA -0.413 61.854 62.100 0.278 0.000 0.952 178 T CB 0.969 69.921 68.868 0.141 0.000 0.938 178 T HN 0.453 nan 8.240 nan 0.000 0.444 179 L N 4.238 125.408 121.223 -0.088 0.000 2.265 179 L HA 0.547 4.887 4.340 -0.000 0.000 0.288 179 L C -0.208 176.505 176.870 -0.262 0.000 1.058 179 L CA 0.265 54.842 54.840 -0.439 0.000 0.809 179 L CB 0.777 42.026 42.059 -1.351 0.000 1.179 179 L HN 0.590 nan 8.230 nan 0.000 0.429 180 T N 6.685 121.149 114.554 -0.149 0.000 2.770 180 T HA 0.695 5.045 4.350 -0.000 0.000 0.283 180 T C -0.416 174.240 174.700 -0.073 0.000 0.988 180 T CA -0.322 61.717 62.100 -0.101 0.000 0.957 180 T CB 0.791 69.629 68.868 -0.050 0.000 0.930 180 T HN 0.439 nan 8.240 nan 0.000 0.443 181 L N 1.835 123.020 121.223 -0.064 0.000 2.350 181 L HA 0.675 5.015 4.340 -0.000 0.000 0.260 181 L C 0.558 177.439 176.870 0.017 0.000 1.015 181 L CA -1.236 53.607 54.840 0.005 0.000 0.821 181 L CB 2.021 44.124 42.059 0.075 0.000 1.370 181 L HN 0.665 nan 8.230 nan 0.000 0.416 182 S N -0.323 115.407 115.700 0.050 0.000 2.592 182 S HA 0.161 4.631 4.470 -0.000 0.000 0.271 182 S C 0.897 175.549 174.600 0.088 0.000 1.326 182 S CA -0.406 57.823 58.200 0.048 0.000 1.024 182 S CB 1.194 64.422 63.200 0.047 0.000 0.921 182 S HN 0.775 nan 8.310 nan 0.000 0.527 183 K N 1.801 122.245 120.400 0.074 0.000 2.127 183 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 183 K C 2.148 178.837 176.600 0.148 0.000 1.047 183 K CA 1.575 57.934 56.287 0.121 0.000 0.927 183 K CB -0.925 31.622 32.500 0.078 0.000 0.716 183 K HN 0.800 nan 8.250 nan 0.000 0.450 184 A N 2.194 125.070 122.820 0.093 0.000 1.842 184 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 184 A C 1.728 179.360 177.584 0.080 0.000 1.206 184 A CA 2.262 54.339 52.037 0.067 0.000 0.630 184 A CB -0.943 18.083 19.000 0.044 0.000 0.839 184 A HN 0.529 nan 8.150 nan 0.000 0.447 185 D N -1.508 118.957 120.400 0.108 0.000 2.123 185 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 185 D C 1.729 178.176 176.300 0.245 0.000 0.992 185 D CA 1.820 55.908 54.000 0.147 0.000 0.833 185 D CB -0.693 40.211 40.800 0.173 0.000 0.954 185 D HN 0.611 nan 8.370 nan 0.000 0.455 186 Y N 2.061 122.450 120.300 0.149 0.000 2.165 186 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 186 Y C 1.783 177.810 175.900 0.213 0.000 1.155 186 Y CA 1.651 59.871 58.100 0.199 0.000 1.164 186 Y CB -0.229 38.255 38.460 0.040 0.000 0.978 186 Y HN -0.000 nan 8.280 nan 0.000 0.513 187 E N -0.501 119.677 120.200 -0.036 0.000 2.427 187 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 187 E C 1.578 178.102 176.600 -0.128 0.000 1.028 187 E CA 0.490 56.811 56.400 -0.131 0.000 0.864 187 E CB 0.022 29.703 29.700 -0.031 0.000 0.813 187 E HN 0.272 nan 8.360 nan 0.000 0.514 188 K N 0.494 120.810 120.400 -0.140 0.000 2.487 188 K HA 0.087 4.407 4.320 -0.000 0.000 0.192 188 K C 0.225 176.460 176.600 -0.608 0.000 1.027 188 K CA 0.499 56.583 56.287 -0.337 0.000 1.054 188 K CB 0.225 32.494 32.500 -0.385 0.000 0.824 188 K HN 0.254 nan 8.250 nan 0.000 0.510 189 H N -1.015 118.010 119.070 -0.074 0.000 2.949 189 H HA 0.318 4.874 4.556 -0.000 0.000 0.356 189 H C 0.686 175.920 175.328 -0.157 0.000 1.212 189 H CA -0.692 55.261 56.048 -0.159 0.000 1.136 189 H CB 2.133 31.720 29.762 -0.293 0.000 1.869 189 H HN -0.314 nan 8.280 nan 0.000 0.556 190 K N 0.510 120.860 120.400 -0.084 0.000 2.313 190 K HA 0.182 4.502 4.320 -0.000 0.000 0.215 190 K C 0.288 176.792 176.600 -0.161 0.000 1.109 190 K CA 0.325 56.571 56.287 -0.069 0.000 0.895 190 K CB 0.459 32.931 32.500 -0.048 0.000 1.234 190 K HN 0.194 nan 8.250 nan 0.000 0.463 191 V N 3.121 122.873 119.914 -0.271 0.000 2.455 191 V HA 0.087 4.207 4.120 -0.000 0.000 0.273 191 V C -0.836 174.935 176.094 -0.538 0.000 1.045 191 V CA -0.147 61.977 62.300 -0.293 0.000 0.976 191 V CB -0.026 31.691 31.823 -0.177 0.000 0.993 191 V HN 0.127 nan 8.190 nan 0.000 0.475 192 Y N 3.461 123.510 120.300 -0.417 0.000 2.338 192 Y HA 0.700 5.250 4.550 -0.000 0.000 0.328 192 Y C 0.332 176.167 175.900 -0.107 0.000 0.965 192 Y CA -0.348 57.550 58.100 -0.337 0.000 1.208 192 Y CB 1.789 39.830 38.460 -0.698 0.000 1.132 192 Y HN 0.711 nan 8.280 nan 0.000 0.469 193 A N 1.887 124.828 122.820 0.202 0.000 2.401 193 A HA 0.708 5.028 4.320 -0.000 0.000 0.310 193 A C -1.403 176.320 177.584 0.231 0.000 1.075 193 A CA -0.722 51.432 52.037 0.195 0.000 0.746 193 A CB 1.199 20.232 19.000 0.054 0.000 1.277 193 A HN 0.794 nan 8.150 nan 0.000 0.425 194 c N 1.700 120.297 118.600 -0.005 0.000 2.301 194 c HA 0.672 5.242 4.570 -0.000 0.000 0.323 194 c C -0.148 173.791 174.090 -0.251 0.000 1.265 194 c CA -0.364 55.733 56.329 -0.387 0.000 1.503 194 c CB -0.299 41.877 42.510 -0.558 0.000 2.195 194 c HN 0.896 nan 8.230 nan 0.000 0.477 195 E N 4.820 124.872 120.200 -0.246 0.000 2.133 195 E HA 0.589 4.939 4.350 -0.000 0.000 0.274 195 E C -1.292 175.193 176.600 -0.191 0.000 0.930 195 E CA -0.329 55.971 56.400 -0.167 0.000 0.770 195 E CB 1.286 30.922 29.700 -0.106 0.000 1.104 195 E HN 0.620 nan 8.360 nan 0.000 0.403 196 V N 3.990 123.803 119.914 -0.169 0.000 2.459 196 V HA 0.368 4.488 4.120 -0.000 0.000 0.295 196 V C -0.138 175.887 176.094 -0.115 0.000 1.029 196 V CA -0.633 61.567 62.300 -0.166 0.000 0.874 196 V CB 1.921 33.627 31.823 -0.195 0.000 0.985 196 V HN 0.731 nan 8.190 nan 0.000 0.438 197 T N 4.655 119.150 114.554 -0.099 0.000 2.792 197 T HA 0.570 4.920 4.350 -0.000 0.000 0.280 197 T C -0.891 173.796 174.700 -0.021 0.000 0.990 197 T CA -0.323 61.742 62.100 -0.059 0.000 0.960 197 T CB 0.584 69.412 68.868 -0.066 0.000 0.939 197 T HN 0.794 nan 8.240 nan 0.000 0.439 198 H N 1.760 120.762 119.070 -0.113 0.000 3.079 198 H HA 0.210 4.766 4.556 -0.000 0.000 0.356 198 H C 0.546 175.844 175.328 -0.050 0.000 1.221 198 H CA -0.457 55.529 56.048 -0.104 0.000 1.185 198 H CB 2.013 31.682 29.762 -0.154 0.000 1.882 198 H HN 0.683 nan 8.280 nan 0.000 0.543 199 Q N 2.439 121.961 119.800 -0.464 0.000 2.197 199 Q HA -0.094 4.246 4.340 -0.000 0.000 0.207 199 Q C 1.247 177.295 176.000 0.081 0.000 0.984 199 Q CA 2.070 57.764 55.803 -0.181 0.000 0.869 199 Q CB -0.261 28.326 28.738 -0.251 0.000 0.906 199 Q HN 0.806 nan 8.270 nan 0.000 0.426 200 G N 0.060 109.113 108.800 0.423 0.000 2.848 200 G HA2 0.136 4.096 3.960 -0.000 0.000 0.208 200 G HA3 0.136 4.096 3.960 -0.000 0.000 0.208 200 G C 0.064 175.061 174.900 0.160 0.000 1.152 200 G CA -0.153 45.125 45.100 0.297 0.000 0.789 200 G HN 0.180 nan 8.290 nan 0.000 0.531 201 L N 1.068 122.373 121.223 0.137 0.000 2.325 201 L HA 0.240 4.580 4.340 -0.000 0.000 0.281 201 L C 1.588 178.474 176.870 0.026 0.000 1.004 201 L CA -0.633 54.239 54.840 0.053 0.000 0.823 201 L CB 2.066 44.143 42.059 0.030 0.000 1.236 201 L HN 0.146 nan 8.230 nan 0.000 0.415 202 S N 0.612 116.320 115.700 0.013 0.000 2.382 202 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 202 S C 0.704 175.301 174.600 -0.006 0.000 1.027 202 S CA 0.442 58.644 58.200 0.004 0.000 0.991 202 S CB -0.085 63.116 63.200 0.001 0.000 0.823 202 S HN 0.584 nan 8.310 nan 0.000 0.469 203 S N 1.999 117.692 115.700 -0.012 0.000 2.549 203 S HA 0.595 5.065 4.470 -0.000 0.000 0.280 203 S C -3.050 171.534 174.600 -0.028 0.000 1.109 203 S CA -1.417 56.770 58.200 -0.020 0.000 0.905 203 S CB 1.830 65.018 63.200 -0.021 0.000 1.081 203 S HN 0.226 nan 8.310 nan 0.000 0.477 204 P HA 0.134 nan 4.420 nan 0.000 0.265 204 P C -0.861 176.403 177.300 -0.059 0.000 1.193 204 P CA -0.148 62.923 63.100 -0.050 0.000 0.765 204 P CB 0.322 31.989 31.700 -0.054 0.000 0.823 205 V N 3.954 123.823 119.914 -0.076 0.000 2.481 205 V HA 0.307 4.427 4.120 -0.000 0.000 0.286 205 V C 0.590 176.624 176.094 -0.100 0.000 1.042 205 V CA 0.118 62.365 62.300 -0.088 0.000 0.928 205 V CB 1.438 33.196 31.823 -0.107 0.000 0.986 205 V HN 0.597 nan 8.190 nan 0.000 0.462 206 T N 5.334 119.837 114.554 -0.085 0.000 2.812 206 T HA 0.488 4.838 4.350 -0.000 0.000 0.282 206 T C -0.566 174.094 174.700 -0.067 0.000 0.990 206 T CA -0.858 61.194 62.100 -0.078 0.000 0.960 206 T CB 1.257 70.093 68.868 -0.053 0.000 0.948 206 T HN 0.401 nan 8.240 nan 0.000 0.438 207 K N 2.578 122.939 120.400 -0.064 0.000 2.292 207 K HA 0.773 5.093 4.320 -0.000 0.000 0.257 207 K C -0.326 176.312 176.600 0.062 0.000 0.940 207 K CA -0.632 55.637 56.287 -0.030 0.000 0.811 207 K CB 2.034 34.486 32.500 -0.080 0.000 1.120 207 K HN 0.853 nan 8.250 nan 0.000 0.428 208 S N 1.173 116.941 115.700 0.114 0.000 2.688 208 S HA 0.845 5.314 4.470 -0.000 0.000 0.275 208 S C -0.967 173.813 174.600 0.299 0.000 1.175 208 S CA -0.952 57.362 58.200 0.190 0.000 0.818 208 S CB 1.402 64.648 63.200 0.076 0.000 1.157 208 S HN 0.517 nan 8.310 nan 0.000 0.482 209 F N -1.157 118.891 119.950 0.163 0.000 2.678 209 F HA 0.676 5.203 4.527 -0.000 0.000 0.308 209 F C -1.842 174.078 175.800 0.200 0.000 1.118 209 F CA -1.008 57.083 58.000 0.152 0.000 0.959 209 F CB 0.974 40.063 39.000 0.148 0.000 1.305 209 F HN 0.506 nan 8.300 nan 0.000 0.443 210 N N 2.462 121.294 118.700 0.220 0.000 2.425 210 N HA 0.246 4.986 4.740 -0.000 0.000 0.268 210 N C -0.733 174.962 175.510 0.308 0.000 0.991 210 N CA -0.625 52.499 53.050 0.123 0.000 0.931 210 N CB 1.987 40.532 38.487 0.097 0.000 1.130 210 N HN 0.761 nan 8.380 nan 0.000 0.493 211 R N 1.109 121.768 120.500 0.265 0.000 2.494 211 R HA 0.006 4.346 4.340 -0.000 0.000 0.291 211 R C 1.107 177.532 176.300 0.208 0.000 0.953 211 R CA 1.546 57.841 56.100 0.324 0.000 1.098 211 R CB -0.172 30.159 30.300 0.052 0.000 0.911 211 R HN 0.855 nan 8.270 nan 0.000 0.407 212 G N 3.383 112.318 108.800 0.226 0.000 2.417 212 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.233 212 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.233 212 G C -0.049 174.927 174.900 0.128 0.000 1.103 212 G CA 0.355 45.539 45.100 0.139 0.000 0.647 212 G HN 0.689 nan 8.290 nan 0.000 0.512 213 E N 1.509 121.800 120.200 0.151 0.000 1.795 213 E HA 0.369 4.719 4.350 -0.000 0.000 0.261 213 E C 0.898 177.576 176.600 0.131 0.000 1.238 213 E CA -0.289 56.185 56.400 0.124 0.000 1.001 213 E CB 0.090 29.858 29.700 0.115 0.000 1.065 213 E HN 0.444 nan 8.360 nan 0.000 0.418 214 C N 0.000 119.357 119.300 0.095 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.062 59.018 0.073 0.000 1.963 214 C CB 0.000 27.772 27.740 0.053 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568