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 1y0l_1_L 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 0.000 176.608 176.600 0.014 0.000 1.382 1 E CA 0.000 56.405 56.400 0.009 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 L N 4.046 125.282 121.223 0.022 0.000 2.462 2 L HA 0.524 4.864 4.340 0.000 0.000 0.272 2 L C -1.166 175.709 176.870 0.008 0.000 1.166 2 L CA 0.124 54.965 54.840 0.001 0.000 0.880 2 L CB 0.911 42.950 42.059 -0.034 0.000 1.142 2 L HN 0.368 nan 8.230 nan 0.000 0.473 3 V N 6.221 126.138 119.914 0.005 0.000 2.444 3 V HA 0.418 4.538 4.120 0.000 0.000 0.294 3 V C -0.362 175.740 176.094 0.013 0.000 1.022 3 V CA -0.744 61.566 62.300 0.017 0.000 0.850 3 V CB 1.824 33.661 31.823 0.023 0.000 0.992 3 V HN 0.543 nan 8.190 nan 0.000 0.426 4 V N 4.147 124.073 119.914 0.021 0.000 2.394 4 V HA 0.527 4.647 4.120 0.000 0.000 0.282 4 V C 0.329 176.447 176.094 0.041 0.000 1.031 4 V CA -0.127 62.183 62.300 0.016 0.000 0.881 4 V CB 1.767 33.590 31.823 0.000 0.000 0.982 4 V HN 0.951 nan 8.190 nan 0.000 0.451 5 T N 5.554 120.130 114.554 0.037 0.000 2.829 5 T HA 0.611 4.961 4.350 0.000 0.000 0.280 5 T C -0.593 174.143 174.700 0.060 0.000 0.999 5 T CA -0.614 61.516 62.100 0.050 0.000 0.983 5 T CB 1.674 70.568 68.868 0.044 0.000 0.968 5 T HN 0.700 nan 8.240 nan 0.000 0.446 6 Q N 1.203 121.046 119.800 0.071 0.000 2.451 6 Q HA 0.359 4.699 4.340 0.000 0.000 0.281 6 Q C -0.609 175.438 176.000 0.078 0.000 1.099 6 Q CA -1.284 54.574 55.803 0.091 0.000 0.806 6 Q CB 1.986 30.785 28.738 0.101 0.000 1.419 6 Q HN 0.638 nan 8.270 nan 0.000 0.427 7 E N 0.683 120.934 120.200 0.085 0.000 2.398 7 E HA 0.016 4.366 4.350 0.000 0.000 0.263 7 E C 0.224 176.859 176.600 0.058 0.000 1.046 7 E CA 0.243 56.681 56.400 0.063 0.000 0.908 7 E CB 0.923 30.657 29.700 0.057 0.000 0.963 7 E HN 0.748 nan 8.360 nan 0.000 0.431 8 S N 1.309 117.037 115.700 0.047 0.000 2.406 8 S HA 0.159 4.629 4.470 0.000 0.000 0.228 8 S C 0.863 175.488 174.600 0.043 0.000 1.020 8 S CA 0.472 58.697 58.200 0.041 0.000 0.965 8 S CB 0.001 63.223 63.200 0.038 0.000 0.798 8 S HN 0.817 nan 8.310 nan 0.000 0.488 12 T N 0.560 115.139 114.554 0.041 0.000 2.841 12 T HA 0.664 5.014 4.350 0.000 0.000 0.283 12 T C -0.703 174.014 174.700 0.029 0.000 1.000 12 T CA -0.403 61.731 62.100 0.057 0.000 0.977 12 T CB 2.176 71.093 68.868 0.081 0.000 0.979 12 T HN 0.636 nan 8.240 nan 0.000 0.446 13 T N 1.202 115.768 114.554 0.021 0.000 2.864 13 T HA 0.630 4.980 4.350 0.000 0.000 0.299 13 T C -0.764 173.932 174.700 -0.006 0.000 1.166 13 T CA -0.496 61.600 62.100 -0.006 0.000 1.007 13 T CB 1.432 70.277 68.868 -0.038 0.000 1.219 13 T HN 0.466 nan 8.240 nan 0.000 0.506 14 S N 3.024 118.713 115.700 -0.018 0.000 2.617 14 S HA 0.593 5.063 4.470 0.000 0.000 0.283 14 S C -2.553 172.024 174.600 -0.039 0.000 1.189 14 S CA -1.000 57.186 58.200 -0.023 0.000 1.036 14 S CB 1.197 64.386 63.200 -0.018 0.000 1.014 14 S HN 0.578 nan 8.310 nan 0.000 0.522 15 P HA 0.179 nan 4.420 nan 0.000 0.266 15 P C 0.965 178.236 177.300 -0.047 0.000 1.195 15 P CA 1.044 64.115 63.100 -0.048 0.000 0.768 15 P CB 0.232 31.902 31.700 -0.048 0.000 0.838 16 G N 1.020 109.787 108.800 -0.054 0.000 2.253 16 G HA2 -0.215 3.745 3.960 0.000 0.000 0.251 16 G HA3 -0.215 3.745 3.960 0.000 0.000 0.251 16 G C 0.367 175.232 174.900 -0.059 0.000 0.998 16 G CA -0.139 44.930 45.100 -0.053 0.000 0.621 16 G HN 0.507 nan 8.290 nan 0.000 0.524 17 E N 0.672 120.836 120.200 -0.060 0.000 2.376 17 E HA 0.519 4.869 4.350 0.000 0.000 0.254 17 E C 0.067 176.615 176.600 -0.086 0.000 1.213 17 E CA 0.237 56.599 56.400 -0.062 0.000 0.945 17 E CB 0.450 30.119 29.700 -0.051 0.000 1.057 17 E HN 0.178 nan 8.360 nan 0.000 0.479 18 T N 0.493 114.997 114.554 -0.085 0.000 2.797 18 T HA 0.446 4.796 4.350 0.000 0.000 0.279 18 T C -0.698 173.937 174.700 -0.108 0.000 0.991 18 T CA -0.488 61.547 62.100 -0.108 0.000 0.979 18 T CB 1.260 70.073 68.868 -0.092 0.000 0.943 18 T HN 0.156 nan 8.240 nan 0.000 0.444 19 V N 3.155 122.982 119.914 -0.144 0.000 2.876 19 V HA 0.745 4.865 4.120 0.000 0.000 0.312 19 V C -0.840 175.152 176.094 -0.171 0.000 1.085 19 V CA -0.338 61.880 62.300 -0.137 0.000 0.945 19 V CB 2.614 34.354 31.823 -0.138 0.000 1.017 19 V HN 0.959 nan 8.190 nan 0.000 0.428 20 T N 6.961 121.434 114.554 -0.135 0.000 2.812 20 T HA 0.660 5.010 4.350 0.000 0.000 0.282 20 T C -1.111 173.518 174.700 -0.118 0.000 0.990 20 T CA -0.289 61.724 62.100 -0.145 0.000 0.960 20 T CB 1.214 70.026 68.868 -0.093 0.000 0.948 20 T HN 0.362 nan 8.240 nan 0.000 0.438 21 L N 3.697 124.819 121.223 -0.169 0.000 2.317 21 L HA 0.655 4.995 4.340 0.000 0.000 0.281 21 L C 0.947 177.873 176.870 0.092 0.000 1.024 21 L CA -0.443 54.364 54.840 -0.054 0.000 0.810 21 L CB 1.523 43.514 42.059 -0.114 0.000 1.240 21 L HN 0.804 nan 8.230 nan 0.000 0.427 22 T N -1.612 113.064 114.554 0.203 0.000 2.950 22 T HA 0.667 5.017 4.350 0.000 0.000 0.288 22 T C -0.605 174.289 174.700 0.323 0.000 1.035 22 T CA -0.772 61.483 62.100 0.259 0.000 1.028 22 T CB 1.769 70.720 68.868 0.137 0.000 1.109 22 T HN 0.618 nan 8.240 nan 0.000 0.514 23 c N 2.777 121.533 118.600 0.261 0.000 2.432 23 c HA 0.773 5.343 4.570 0.000 0.000 0.334 23 c C -0.445 173.693 174.090 0.079 0.000 1.155 23 c CA -0.690 55.715 56.329 0.126 0.000 1.335 23 c CB -0.117 42.413 42.510 0.033 0.000 1.964 23 c HN 1.202 nan 8.230 nan 0.000 0.444 24 R N 3.713 124.243 120.500 0.050 0.000 2.740 24 R HA 0.798 5.138 4.340 0.000 0.000 0.282 24 R C -0.683 175.625 176.300 0.014 0.000 0.969 24 R CA -0.287 55.834 56.100 0.035 0.000 0.918 24 R CB 1.707 32.030 30.300 0.039 0.000 1.175 24 R HN 0.558 nan 8.270 nan 0.000 0.464 25 S N 0.570 116.273 115.700 0.005 0.000 2.541 25 S HA 0.131 4.601 4.470 0.000 0.000 0.283 25 S C 0.472 175.070 174.600 -0.002 0.000 1.196 25 S CA -0.642 57.553 58.200 -0.008 0.000 1.062 25 S CB 1.096 64.283 63.200 -0.022 0.000 1.009 25 S HN 0.720 nan 8.310 nan 0.000 0.502 26 S N 2.869 118.567 115.700 -0.003 0.000 2.871 26 S HA 0.369 4.839 4.470 0.000 0.000 0.254 26 S C -0.182 174.415 174.600 -0.004 0.000 1.088 26 S CA -0.507 57.694 58.200 0.001 0.000 1.166 26 S CB -0.748 62.455 63.200 0.005 0.000 0.826 26 S HN 0.485 nan 8.310 nan 0.000 0.471 27 V N 1.478 121.392 119.914 -0.000 0.000 2.777 27 V HA 0.631 4.751 4.120 0.000 0.000 0.306 27 V C 0.069 176.155 176.094 -0.013 0.000 1.112 27 V CA -0.392 61.904 62.300 -0.007 0.000 0.917 27 V CB 2.100 33.932 31.823 0.015 0.000 1.018 27 V HN 0.659 nan 8.190 nan 0.000 0.426 28 T N -0.288 114.242 114.554 -0.040 0.000 2.910 28 T HA 0.337 4.687 4.350 0.000 0.000 0.287 28 T C 0.995 175.638 174.700 -0.094 0.000 1.050 28 T CA 0.119 62.186 62.100 -0.054 0.000 1.011 28 T CB 1.755 70.585 68.868 -0.063 0.000 1.195 28 T HN 0.435 nan 8.240 nan 0.000 0.540 29 T N 1.427 115.919 114.554 -0.102 0.000 2.803 29 T HA -0.075 4.275 4.350 0.000 0.000 0.269 29 T C 1.967 176.412 174.700 -0.426 0.000 1.052 29 T CA 1.913 63.925 62.100 -0.148 0.000 1.136 29 T CB -0.729 68.095 68.868 -0.074 0.000 0.864 29 T HN 0.788 nan 8.240 nan 0.000 0.467 30 S N 1.519 116.959 115.700 -0.433 0.000 2.555 30 S HA -0.002 4.468 4.470 0.000 0.000 0.230 30 S C 1.487 175.665 174.600 -0.702 0.000 0.978 30 S CA 0.508 58.286 58.200 -0.704 0.000 0.934 30 S CB -0.410 62.630 63.200 -0.267 0.000 0.766 30 S HN 0.574 nan 8.310 nan 0.000 0.533 31 N N 0.262 118.727 118.700 -0.392 0.000 2.422 31 N HA 0.122 4.862 4.740 0.000 0.000 0.181 31 N C -0.787 174.740 175.510 0.030 0.000 1.080 31 N CA -0.095 52.886 53.050 -0.113 0.000 0.893 31 N CB -0.299 38.150 38.487 -0.063 0.000 0.973 31 N HN 0.253 nan 8.380 nan 0.000 0.456 32 Y N -0.476 119.864 120.300 0.066 0.000 3.054 32 Y HA -0.287 4.264 4.550 0.000 0.000 0.210 32 Y C 0.591 176.511 175.900 0.033 0.000 1.212 32 Y CA -0.335 57.787 58.100 0.038 0.000 1.118 32 Y CB -2.680 35.776 38.460 -0.007 0.000 1.292 32 Y HN 0.033 nan 8.280 nan 0.000 0.533 33 A N 0.430 123.329 122.820 0.132 0.000 2.598 33 A HA 0.319 4.639 4.320 0.000 0.000 0.239 33 A C 0.864 178.513 177.584 0.107 0.000 1.032 33 A CA 1.361 53.441 52.037 0.072 0.000 0.760 33 A CB 0.228 19.293 19.000 0.108 0.000 0.946 33 A HN 0.574 nan 8.150 nan 0.000 0.512 34 T N 2.037 116.576 114.554 -0.025 0.000 2.903 34 T HA 0.615 4.965 4.350 0.000 0.000 0.299 34 T C -1.540 173.115 174.700 -0.074 0.000 1.093 34 T CA -0.407 61.734 62.100 0.069 0.000 1.002 34 T CB 0.501 69.399 68.868 0.049 0.000 1.127 34 T HN 0.614 nan 8.240 nan 0.000 0.488 35 W N 2.133 123.532 121.300 0.164 0.000 2.736 35 W HA 0.732 5.392 4.660 0.000 0.000 0.335 35 W C -1.074 175.592 176.519 0.244 0.000 1.059 35 W CA -0.600 56.885 57.345 0.233 0.000 1.226 35 W CB 1.844 31.447 29.460 0.238 0.000 1.416 35 W HN 0.434 nan 8.180 nan 0.000 0.505 36 V N 2.284 122.517 119.914 0.533 0.000 2.656 36 V HA 0.392 4.512 4.120 0.000 0.000 0.307 36 V C -0.553 175.782 176.094 0.401 0.000 1.051 36 V CA -1.179 61.379 62.300 0.430 0.000 0.893 36 V CB 1.749 33.838 31.823 0.443 0.000 0.999 36 V HN 0.529 nan 8.190 nan 0.000 0.426 37 Q N 3.000 122.917 119.800 0.195 0.000 2.293 37 Q HA 0.495 4.835 4.340 0.000 0.000 0.261 37 Q C -0.739 175.224 176.000 -0.061 0.000 0.960 37 Q CA -0.454 55.285 55.803 -0.107 0.000 0.882 37 Q CB 1.758 30.357 28.738 -0.232 0.000 1.275 37 Q HN 0.842 nan 8.270 nan 0.000 0.445 38 E N 4.120 124.220 120.200 -0.166 0.000 2.155 38 E HA 0.274 4.624 4.350 0.000 0.000 0.264 38 E C -1.112 175.291 176.600 -0.327 0.000 0.886 38 E CA -0.650 55.536 56.400 -0.357 0.000 0.752 38 E CB 0.966 30.512 29.700 -0.256 0.000 1.133 38 E HN 0.374 nan 8.360 nan 0.000 0.414 39 K N 3.979 124.174 120.400 -0.342 0.000 2.123 39 K HA 0.444 4.764 4.320 0.000 0.000 0.248 39 K C -2.520 173.932 176.600 -0.248 0.000 0.969 39 K CA -2.267 53.882 56.287 -0.230 0.000 0.882 39 K CB 1.250 33.650 32.500 -0.166 0.000 1.080 39 K HN 0.427 nan 8.250 nan 0.000 0.441 40 P HA -0.087 nan 4.420 nan 0.000 0.264 40 P C -0.663 176.508 177.300 -0.216 0.000 1.179 40 P CA 0.860 63.846 63.100 -0.190 0.000 0.763 40 P CB 0.276 31.898 31.700 -0.130 0.000 0.806 41 D N 1.430 121.649 120.400 -0.302 0.000 3.027 41 D HA -0.142 4.498 4.640 0.000 0.000 0.219 41 D C -0.391 175.780 176.300 -0.215 0.000 1.110 41 D CA 0.438 54.275 54.000 -0.272 0.000 0.841 41 D CB -1.898 38.831 40.800 -0.119 0.000 1.096 41 D HN 0.647 nan 8.370 nan 0.000 0.435 42 H N -1.988 117.006 119.070 -0.128 0.000 2.604 42 H HA -0.210 4.346 4.556 0.000 0.000 0.321 42 H C 0.301 175.496 175.328 -0.222 0.000 1.132 42 H CA 0.914 56.865 56.048 -0.163 0.000 1.129 42 H CB -1.902 27.945 29.762 0.141 0.000 1.526 42 H HN 0.398 nan 8.280 nan 0.000 0.415 43 L N 1.311 122.335 121.223 -0.333 0.000 2.283 43 L HA 0.357 4.697 4.340 0.000 0.000 0.281 43 L C 0.311 176.979 176.870 -0.336 0.000 1.033 43 L CA -0.352 54.379 54.840 -0.182 0.000 0.848 43 L CB 0.343 42.329 42.059 -0.121 0.000 1.226 43 L HN -0.047 nan 8.230 nan 0.000 0.429 44 F N 1.080 121.043 119.950 0.022 0.000 2.425 44 F HA 0.602 5.129 4.527 0.000 0.000 0.331 44 F C 0.654 176.463 175.800 0.016 0.000 1.085 44 F CA -0.554 57.459 58.000 0.021 0.000 1.028 44 F CB 2.039 41.044 39.000 0.009 0.000 1.177 44 F HN 0.195 nan 8.300 nan 0.000 0.487 45 T N 1.085 115.750 114.554 0.186 0.000 2.952 45 T HA 0.608 4.958 4.350 0.000 0.000 0.305 45 T C -0.375 174.399 174.700 0.124 0.000 1.064 45 T CA -0.671 61.495 62.100 0.109 0.000 1.008 45 T CB 1.017 69.902 68.868 0.028 0.000 1.078 45 T HN 0.907 nan 8.240 nan 0.000 0.459 46 G N 3.358 112.223 108.800 0.107 0.000 2.380 46 G HA2 0.514 4.474 3.960 0.000 0.000 0.262 46 G HA3 0.514 4.474 3.960 0.000 0.000 0.262 46 G C 0.575 175.525 174.900 0.084 0.000 1.243 46 G CA -0.452 44.721 45.100 0.123 0.000 0.865 46 G HN 0.771 nan 8.290 nan 0.000 0.513 47 L N 2.035 123.335 121.223 0.129 0.000 2.433 47 L HA 0.381 4.722 4.340 0.000 0.000 0.200 47 L C 0.305 177.233 176.870 0.096 0.000 1.059 47 L CA 0.328 55.200 54.840 0.053 0.000 0.835 47 L CB 0.091 42.177 42.059 0.044 0.000 1.076 47 L HN 0.308 nan 8.230 nan 0.000 0.481 48 I N -0.298 120.401 120.570 0.215 0.000 2.647 48 I HA 0.553 4.723 4.170 0.000 0.000 0.295 48 I C -0.191 176.064 176.117 0.229 0.000 1.078 48 I CA -0.268 61.168 61.300 0.226 0.000 1.048 48 I CB 1.635 39.824 38.000 0.315 0.000 1.239 48 I HN -0.033 nan 8.210 nan 0.000 0.421 49 G N 1.467 110.364 108.800 0.162 0.000 2.642 49 G HA2 0.541 4.501 3.960 0.000 0.000 0.293 49 G HA3 0.541 4.501 3.960 0.000 0.000 0.293 49 G C 0.276 175.253 174.900 0.128 0.000 1.341 49 G CA -0.269 44.905 45.100 0.123 0.000 0.916 49 G HN 1.019 nan 8.290 nan 0.000 0.474 50 G N -0.369 108.510 108.800 0.132 0.000 2.341 50 G HA2 -0.002 3.958 3.960 0.000 0.000 0.292 50 G HA3 -0.002 3.958 3.960 0.000 0.000 0.292 50 G C 1.136 176.141 174.900 0.176 0.000 1.021 50 G CA 1.416 46.621 45.100 0.175 0.000 0.905 50 G HN 2.049 nan 8.290 nan 0.000 0.508 51 T N -1.738 112.934 114.554 0.196 0.000 12.655 51 T HA -0.402 3.948 4.350 0.000 0.000 0.417 51 T C 1.346 176.157 174.700 0.185 0.000 1.457 51 T CA 2.678 64.897 62.100 0.198 0.000 2.398 51 T CB -1.306 67.647 68.868 0.141 0.000 2.819 51 T HN 1.918 nan 8.240 nan 0.000 0.750 52 N N 1.124 119.905 118.700 0.134 0.000 2.240 52 N HA 0.270 5.010 4.740 0.000 0.000 0.240 52 N C -0.733 174.827 175.510 0.084 0.000 1.277 52 N CA -0.425 52.685 53.050 0.100 0.000 0.873 52 N CB 0.489 39.020 38.487 0.073 0.000 1.222 52 N HN 0.400 nan 8.380 nan 0.000 0.507 53 K N 0.717 121.173 120.400 0.094 0.000 2.265 53 K HA 0.342 4.662 4.320 0.000 0.000 0.267 53 K C -0.311 176.334 176.600 0.074 0.000 0.994 53 K CA -0.617 55.713 56.287 0.072 0.000 0.860 53 K CB 2.118 34.654 32.500 0.059 0.000 1.099 53 K HN 0.041 nan 8.250 nan 0.000 0.448 54 R N 1.443 121.979 120.500 0.060 0.000 2.543 54 R HA 0.221 4.561 4.340 0.000 0.000 0.277 54 R C -0.277 176.046 176.300 0.038 0.000 1.074 54 R CA -0.125 56.007 56.100 0.053 0.000 1.076 54 R CB 0.806 31.136 30.300 0.050 0.000 0.993 54 R HN 0.716 nan 8.270 nan 0.000 0.459 55 A N 5.589 128.427 122.820 0.029 0.000 2.322 55 A HA 0.387 4.707 4.320 0.000 0.000 0.269 55 A C -2.096 175.493 177.584 0.008 0.000 1.094 55 A CA -1.544 50.505 52.037 0.020 0.000 0.807 55 A CB 0.086 19.099 19.000 0.022 0.000 1.047 55 A HN 0.532 nan 8.150 nan 0.000 0.487 56 P HA 0.155 nan 4.420 nan 0.000 0.264 56 P C 0.867 178.167 177.300 0.000 0.000 1.183 56 P CA 1.685 64.788 63.100 0.005 0.000 0.763 56 P CB 0.541 32.244 31.700 0.005 0.000 0.807 57 G N 1.181 109.982 108.800 0.002 0.000 2.179 57 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 57 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 57 G C -0.071 174.823 174.900 -0.009 0.000 0.977 57 G CA -0.113 44.986 45.100 -0.001 0.000 0.641 57 G HN 0.541 nan 8.290 nan 0.000 0.533 58 V N 3.410 123.315 119.914 -0.015 0.000 2.383 58 V HA 0.448 4.568 4.120 0.000 0.000 0.275 58 V C -1.117 175.000 176.094 0.038 0.000 1.036 58 V CA -1.507 60.767 62.300 -0.043 0.000 0.889 58 V CB 1.397 33.164 31.823 -0.092 0.000 0.985 58 V HN 0.250 nan 8.190 nan 0.000 0.459 59 P HA 0.018 nan 4.420 nan 0.000 0.265 59 P C 0.593 178.011 177.300 0.196 0.000 1.187 59 P CA 0.011 63.207 63.100 0.160 0.000 0.766 59 P CB 0.894 32.723 31.700 0.215 0.000 0.820 60 A N 3.798 126.687 122.820 0.116 0.000 2.225 60 A HA -0.183 4.137 4.320 0.000 0.000 0.215 60 A C 2.021 179.653 177.584 0.079 0.000 1.164 60 A CA 1.084 53.175 52.037 0.090 0.000 0.710 60 A CB -0.903 18.125 19.000 0.048 0.000 0.780 60 A HN 0.692 nan 8.150 nan 0.000 0.473 61 R N -1.874 118.676 120.500 0.083 0.000 2.280 61 R HA 0.081 4.422 4.340 0.000 0.000 0.207 61 R C -0.568 175.643 176.300 -0.149 0.000 1.043 61 R CA 0.328 56.396 56.100 -0.053 0.000 1.006 61 R CB -0.352 29.875 30.300 -0.121 0.000 0.885 61 R HN 0.318 nan 8.270 nan 0.000 0.467 62 F N 1.596 121.521 119.950 -0.042 0.000 2.404 62 F HA 0.395 4.922 4.527 0.000 0.000 0.339 62 F C 0.244 176.001 175.800 -0.071 0.000 1.105 62 F CA -0.351 57.607 58.000 -0.070 0.000 1.087 62 F CB 1.892 40.870 39.000 -0.036 0.000 1.143 62 F HN 0.088 nan 8.300 nan 0.000 0.491 63 S N 0.702 116.436 115.700 0.057 0.000 2.547 63 S HA 0.881 5.351 4.470 0.000 0.000 0.270 63 S C -0.782 173.784 174.600 -0.057 0.000 1.150 63 S CA -0.912 57.295 58.200 0.012 0.000 0.850 63 S CB 1.522 64.717 63.200 -0.008 0.000 1.118 63 S HN 0.940 nan 8.310 nan 0.000 0.461 64 G N 0.086 108.876 108.800 -0.017 0.000 2.537 64 G HA2 0.873 4.834 3.960 0.000 0.000 0.308 64 G HA3 0.873 4.834 3.960 0.000 0.000 0.308 64 G C -0.641 174.281 174.900 0.036 0.000 1.237 64 G CA -0.368 44.723 45.100 -0.015 0.000 0.968 64 G HN 1.902 nan 8.290 nan 0.000 0.481 65 S N -1.157 114.582 115.700 0.066 0.000 2.663 65 S HA 0.495 4.965 4.470 0.000 0.000 0.264 65 S C -1.636 173.017 174.600 0.087 0.000 1.112 65 S CA -0.908 57.331 58.200 0.065 0.000 0.823 65 S CB 0.613 63.831 63.200 0.031 0.000 1.111 65 S HN 0.663 nan 8.310 nan 0.000 0.476 66 L N 1.184 122.447 121.223 0.066 0.000 2.296 66 L HA 0.632 4.972 4.340 0.000 0.000 0.286 66 L C -1.016 175.882 176.870 0.046 0.000 1.023 66 L CA -0.677 54.201 54.840 0.064 0.000 0.812 66 L CB 1.203 43.291 42.059 0.049 0.000 1.223 66 L HN 0.595 nan 8.230 nan 0.000 0.421 67 I N 2.925 123.525 120.570 0.049 0.000 2.410 67 I HA 0.462 4.632 4.170 0.000 0.000 0.286 67 I C 0.885 177.022 176.117 0.034 0.000 1.009 67 I CA -0.245 61.075 61.300 0.034 0.000 1.111 67 I CB 1.615 39.633 38.000 0.030 0.000 1.262 67 I HN 0.846 nan 8.210 nan 0.000 0.443 68 G N 5.952 114.767 108.800 0.024 0.000 2.591 68 G HA2 -0.282 3.678 3.960 0.000 0.000 0.298 68 G HA3 -0.282 3.678 3.960 0.000 0.000 0.298 68 G C 0.353 175.267 174.900 0.024 0.000 1.195 68 G CA 0.415 45.528 45.100 0.022 0.000 0.989 68 G HN 0.620 nan 8.290 nan 0.000 0.551 69 D N 1.993 122.408 120.400 0.025 0.000 2.368 69 D HA 0.215 4.855 4.640 0.000 0.000 0.218 69 D C 1.391 177.710 176.300 0.032 0.000 1.112 69 D CA 0.380 54.394 54.000 0.023 0.000 0.834 69 D CB 0.283 41.093 40.800 0.017 0.000 0.953 69 D HN 0.409 nan 8.370 nan 0.000 0.505 70 R N 0.001 120.529 120.500 0.047 0.000 2.902 70 R HA 0.757 5.097 4.340 0.000 0.000 0.258 70 R C -0.359 176.001 176.300 0.100 0.000 1.071 70 R CA -0.851 55.291 56.100 0.070 0.000 1.024 70 R CB 1.632 31.981 30.300 0.082 0.000 1.184 70 R HN -0.139 nan 8.270 nan 0.000 0.492 71 A N 0.631 123.539 122.820 0.145 0.000 2.295 71 A HA 0.815 5.135 4.320 0.000 0.000 0.318 71 A C -0.844 176.944 177.584 0.340 0.000 1.134 71 A CA -0.375 51.797 52.037 0.225 0.000 0.827 71 A CB 1.230 20.370 19.000 0.233 0.000 1.136 71 A HN 0.736 nan 8.150 nan 0.000 0.493 72 A N 0.486 123.499 122.820 0.322 0.000 2.556 72 A HA 0.691 5.011 4.320 0.000 0.000 0.294 72 A C -1.574 175.934 177.584 -0.126 0.000 1.091 72 A CA -0.436 51.712 52.037 0.186 0.000 0.704 72 A CB 1.382 20.416 19.000 0.057 0.000 1.300 72 A HN 1.770 nan 8.150 nan 0.000 0.406 73 L N 0.948 121.836 121.223 -0.558 0.000 2.343 73 L HA 0.744 5.084 4.340 0.000 0.000 0.278 73 L C -0.610 175.971 176.870 -0.481 0.000 0.996 73 L CA 0.318 54.643 54.840 -0.858 0.000 0.831 73 L CB 1.843 42.839 42.059 -1.772 0.000 1.232 73 L HN 0.620 nan 8.230 nan 0.000 0.413 74 T N 6.476 120.839 114.554 -0.319 0.000 2.797 74 T HA 0.635 4.985 4.350 0.000 0.000 0.279 74 T C -0.224 174.297 174.700 -0.299 0.000 0.991 74 T CA -0.105 61.841 62.100 -0.257 0.000 0.979 74 T CB 0.898 69.667 68.868 -0.164 0.000 0.943 74 T HN 0.439 nan 8.240 nan 0.000 0.444 75 I N 2.941 123.295 120.570 -0.361 0.000 2.389 75 I HA 0.324 4.494 4.170 0.000 0.000 0.288 75 I C 0.235 176.154 176.117 -0.330 0.000 0.999 75 I CA -0.664 60.338 61.300 -0.497 0.000 1.129 75 I CB 1.796 39.418 38.000 -0.630 0.000 1.288 75 I HN 0.496 nan 8.210 nan 0.000 0.444 76 T N 3.787 118.168 114.554 -0.288 0.000 2.829 76 T HA 0.445 4.795 4.350 0.000 0.000 0.282 76 T C 0.700 175.297 174.700 -0.170 0.000 0.990 76 T CA -0.209 61.781 62.100 -0.183 0.000 1.028 76 T CB 1.498 70.289 68.868 -0.129 0.000 0.951 76 T HN 1.015 nan 8.240 nan 0.000 0.460 77 G N 2.193 110.918 108.800 -0.126 0.000 2.350 77 G HA2 0.003 3.963 3.960 0.000 0.000 0.298 77 G HA3 0.003 3.963 3.960 0.000 0.000 0.298 77 G C 0.314 175.143 174.900 -0.118 0.000 1.037 77 G CA -0.269 44.771 45.100 -0.101 0.000 1.074 77 G HN 1.243 nan 8.290 nan 0.000 0.511 78 A N -0.259 122.479 122.820 -0.135 0.000 2.587 78 A HA 0.452 4.772 4.320 0.000 0.000 0.233 78 A C 0.726 178.260 177.584 -0.083 0.000 1.049 78 A CA 1.014 52.970 52.037 -0.135 0.000 0.754 78 A CB 0.248 19.177 19.000 -0.119 0.000 0.977 78 A HN 0.811 nan 8.150 nan 0.000 0.509 79 Q N 0.082 119.845 119.800 -0.062 0.000 2.416 79 Q HA 0.423 4.763 4.340 0.000 0.000 0.279 79 Q C 1.197 177.187 176.000 -0.016 0.000 1.101 79 Q CA -0.123 55.661 55.803 -0.032 0.000 0.830 79 Q CB 1.548 30.279 28.738 -0.012 0.000 1.402 79 Q HN 0.891 nan 8.270 nan 0.000 0.445 80 T N -2.255 112.285 114.554 -0.024 0.000 2.881 80 T HA -0.155 4.195 4.350 0.000 0.000 0.270 80 T C 1.116 175.815 174.700 -0.002 0.000 1.068 80 T CA 1.417 63.501 62.100 -0.028 0.000 1.131 80 T CB -0.066 68.770 68.868 -0.054 0.000 0.871 80 T HN 0.645 nan 8.240 nan 0.000 0.479 81 E N 1.661 121.870 120.200 0.016 0.000 2.472 81 E HA -0.093 4.257 4.350 0.000 0.000 0.200 81 E C 0.842 177.498 176.600 0.094 0.000 1.046 81 E CA 0.626 57.050 56.400 0.039 0.000 0.871 81 E CB -0.349 29.378 29.700 0.044 0.000 0.806 81 E HN 0.575 nan 8.360 nan 0.000 0.533 82 D N 1.509 121.978 120.400 0.115 0.000 2.349 82 D HA 0.008 4.649 4.640 0.000 0.000 0.215 82 D C -0.083 176.357 176.300 0.234 0.000 1.016 82 D CA 0.154 54.290 54.000 0.226 0.000 0.870 82 D CB 0.090 40.980 40.800 0.149 0.000 0.917 82 D HN 0.352 nan 8.370 nan 0.000 0.524 83 E N 0.875 121.149 120.200 0.122 0.000 2.417 83 E HA 0.355 4.705 4.350 0.000 0.000 0.261 83 E C 0.027 176.679 176.600 0.087 0.000 1.000 83 E CA 0.002 56.467 56.400 0.108 0.000 0.919 83 E CB 0.911 30.632 29.700 0.036 0.000 0.955 83 E HN 0.108 nan 8.360 nan 0.000 0.455 84 A N 3.320 126.209 122.820 0.114 0.000 2.375 84 A HA 0.454 4.774 4.320 0.000 0.000 0.299 84 A C -1.592 175.983 177.584 -0.014 0.000 1.044 84 A CA -0.836 51.178 52.037 -0.038 0.000 0.585 84 A CB 0.677 19.539 19.000 -0.229 0.000 1.438 84 A HN 0.450 nan 8.150 nan 0.000 0.574 85 I N 0.691 121.168 120.570 -0.155 0.000 2.378 85 I HA 0.474 4.644 4.170 0.000 0.000 0.291 85 I C -1.472 174.509 176.117 -0.227 0.000 0.992 85 I CA -0.389 60.851 61.300 -0.100 0.000 1.154 85 I CB 1.434 39.376 38.000 -0.097 0.000 1.315 85 I HN 0.552 nan 8.210 nan 0.000 0.448 86 Y N 5.706 125.993 120.300 -0.021 0.000 2.331 86 Y HA 0.486 5.036 4.550 0.000 0.000 0.338 86 Y C -0.423 175.495 175.900 0.030 0.000 0.992 86 Y CA -0.577 57.619 58.100 0.160 0.000 1.121 86 Y CB 1.102 39.758 38.460 0.326 0.000 1.184 86 Y HN 0.298 nan 8.280 nan 0.000 0.469 87 F N 2.075 122.282 119.950 0.428 0.000 2.450 87 F HA 0.547 5.074 4.527 0.000 0.000 0.332 87 F C 0.168 176.031 175.800 0.106 0.000 1.093 87 F CA -0.808 57.359 58.000 0.278 0.000 1.003 87 F CB 1.199 40.353 39.000 0.257 0.000 1.151 87 F HN 0.473 nan 8.300 nan 0.000 0.474 88 c N 2.764 121.347 118.600 -0.029 0.000 2.470 88 c HA 0.975 5.545 4.570 0.000 0.000 0.341 88 c C -0.643 173.320 174.090 -0.211 0.000 1.190 88 c CA -0.238 55.696 56.329 -0.658 0.000 1.904 88 c CB 0.348 42.262 42.510 -0.993 0.000 2.354 88 c HN 0.990 nan 8.230 nan 0.000 0.509 89 A N 4.473 127.089 122.820 -0.341 0.000 2.547 89 A HA 0.782 5.102 4.320 0.000 0.000 0.297 89 A C -1.730 175.709 177.584 -0.241 0.000 1.056 89 A CA -0.431 51.404 52.037 -0.336 0.000 0.688 89 A CB 0.875 19.477 19.000 -0.662 0.000 1.282 89 A HN 0.901 nan 8.150 nan 0.000 0.400 90 L N 1.822 122.932 121.223 -0.189 0.000 2.362 90 L HA 0.496 4.836 4.340 0.000 0.000 0.271 90 L C -0.416 176.427 176.870 -0.045 0.000 1.002 90 L CA -0.542 54.246 54.840 -0.086 0.000 0.818 90 L CB 1.929 43.931 42.059 -0.096 0.000 1.298 90 L HN 0.860 nan 8.230 nan 0.000 0.420 91 W N 3.632 124.858 121.300 -0.123 0.000 2.287 91 W HA 0.164 4.825 4.660 0.000 0.000 0.313 91 W C -0.339 176.090 176.519 -0.151 0.000 1.267 91 W CA -0.110 57.170 57.345 -0.109 0.000 1.201 91 W CB 1.297 30.800 29.460 0.072 0.000 1.196 91 W HN 0.521 nan 8.180 nan 0.000 0.536 92 N N 4.001 122.122 118.700 -0.965 0.000 2.914 92 N HA 0.090 4.830 4.740 0.000 0.000 0.304 92 N C 0.494 175.524 175.510 -0.800 0.000 1.727 92 N CA 0.393 52.984 53.050 -0.765 0.000 0.986 92 N CB 0.456 38.444 38.487 -0.832 0.000 1.297 92 N HN 0.584 nan 8.380 nan 0.000 0.490 93 S N 1.023 116.316 115.700 -0.678 0.000 1.706 93 S HA -0.289 4.181 4.470 0.000 0.000 0.229 93 S C 0.789 175.280 174.600 -0.182 0.000 0.861 93 S CA 2.144 60.203 58.200 -0.234 0.000 1.488 93 S CB -1.082 62.063 63.200 -0.091 0.000 1.943 93 S HN 0.838 nan 8.310 nan 0.000 0.533 94 N N 0.779 119.229 118.700 -0.417 0.000 2.116 94 N HA 0.143 4.883 4.740 0.000 0.000 0.230 94 N C -0.243 175.084 175.510 -0.305 0.000 1.326 94 N CA 0.494 53.463 53.050 -0.135 0.000 0.867 94 N CB 0.291 38.799 38.487 0.035 0.000 1.174 94 N HN 0.858 nan 8.380 nan 0.000 0.506 95 H N -1.492 116.905 119.070 -1.121 0.000 3.037 95 H HA 0.442 4.998 4.556 0.000 0.000 0.336 95 H C -1.786 173.021 175.328 -0.868 0.000 1.323 95 H CA -0.865 54.731 56.048 -0.753 0.000 1.159 95 H CB 0.855 30.423 29.762 -0.323 0.000 1.882 95 H HN -0.023 nan 8.280 nan 0.000 0.535 96 L N 1.572 122.591 121.223 -0.339 0.000 2.325 96 L HA 0.553 4.894 4.340 0.000 0.000 0.279 96 L C -0.929 175.792 176.870 -0.249 0.000 1.054 96 L CA -0.489 54.227 54.840 -0.208 0.000 0.804 96 L CB 1.305 43.368 42.059 0.007 0.000 1.200 96 L HN 0.516 nan 8.230 nan 0.000 0.436 97 V N 5.039 124.777 119.914 -0.294 0.000 2.483 97 V HA 0.406 4.526 4.120 0.000 0.000 0.297 97 V C -0.387 175.604 176.094 -0.171 0.000 1.027 97 V CA -0.541 61.663 62.300 -0.161 0.000 0.855 97 V CB 1.235 32.978 31.823 -0.132 0.000 0.995 97 V HN 0.518 nan 8.190 nan 0.000 0.424 98 F N 2.179 122.118 119.950 -0.019 0.000 2.371 98 F HA 0.693 5.220 4.527 0.000 0.000 0.329 98 F C 1.265 177.092 175.800 0.046 0.000 1.107 98 F CA 0.371 58.375 58.000 0.005 0.000 1.137 98 F CB 1.153 40.144 39.000 -0.016 0.000 1.214 98 F HN 0.601 nan 8.300 nan 0.000 0.536 99 G N 0.170 109.154 108.800 0.306 0.000 2.557 99 G HA2 0.399 4.359 3.960 0.000 0.000 0.292 99 G HA3 0.399 4.359 3.960 0.000 0.000 0.292 99 G C 0.912 176.001 174.900 0.316 0.000 1.237 99 G CA -0.345 44.880 45.100 0.207 0.000 0.978 99 G HN 0.888 nan 8.290 nan 0.000 0.498 100 G N -1.591 107.335 108.800 0.209 0.000 2.744 100 G HA2 0.471 4.431 3.960 0.000 0.000 0.211 100 G HA3 0.471 4.431 3.960 0.000 0.000 0.211 100 G C 0.971 175.954 174.900 0.139 0.000 1.143 100 G CA 0.951 46.184 45.100 0.222 0.000 0.788 100 G HN 1.948 nan 8.290 nan 0.000 0.534 101 G N -1.465 107.297 108.800 -0.063 0.000 2.721 101 G HA2 0.087 4.048 3.960 0.000 0.000 0.686 101 G HA3 0.087 4.048 3.960 0.000 0.000 0.686 101 G C -0.513 174.259 174.900 -0.213 0.000 1.236 101 G CA -0.338 44.407 45.100 -0.592 0.000 0.786 101 G HN 0.575 nan 8.290 nan 0.000 0.616 102 T N 1.936 116.425 114.554 -0.109 0.000 2.824 102 T HA 0.554 4.904 4.350 0.000 0.000 0.282 102 T C 0.133 174.882 174.700 0.081 0.000 0.993 102 T CA -0.580 61.544 62.100 0.041 0.000 0.967 102 T CB 1.674 70.623 68.868 0.134 0.000 0.960 102 T HN 0.775 nan 8.240 nan 0.000 0.441 103 K N 3.411 123.853 120.400 0.070 0.000 2.285 103 K HA 0.431 4.751 4.320 0.000 0.000 0.286 103 K C -1.041 175.639 176.600 0.134 0.000 1.072 103 K CA -0.896 55.451 56.287 0.100 0.000 0.913 103 K CB 0.016 32.563 32.500 0.078 0.000 1.067 103 K HN 0.391 nan 8.250 nan 0.000 0.479 104 L N 3.760 125.100 121.223 0.195 0.000 2.257 104 L HA 0.434 4.774 4.340 0.000 0.000 0.290 104 L C -0.564 176.396 176.870 0.149 0.000 1.044 104 L CA 0.135 55.072 54.840 0.161 0.000 0.810 104 L CB 0.957 43.128 42.059 0.188 0.000 1.193 104 L HN 0.801 nan 8.230 nan 0.000 0.425 105 E N 5.094 125.371 120.200 0.128 0.000 2.179 105 E HA 0.399 4.749 4.350 0.000 0.000 0.275 105 E C -1.229 175.436 176.600 0.108 0.000 0.945 105 E CA -0.817 55.675 56.400 0.152 0.000 0.792 105 E CB 1.244 31.076 29.700 0.221 0.000 1.125 105 E HN 0.518 nan 8.360 nan 0.000 0.397 106 I N 4.131 124.743 120.570 0.070 0.000 2.321 106 I HA 0.203 4.373 4.170 0.000 0.000 0.291 106 I C 0.333 176.434 176.117 -0.027 0.000 0.998 106 I CA -0.656 60.650 61.300 0.011 0.000 1.227 106 I CB 1.091 39.076 38.000 -0.026 0.000 1.368 106 I HN 0.558 nan 8.210 nan 0.000 0.466 107 K N 6.554 126.951 120.400 -0.004 0.000 2.485 107 K HA 0.177 4.497 4.320 0.000 0.000 0.277 107 K C -0.153 176.333 176.600 -0.190 0.000 0.990 107 K CA 0.141 56.412 56.287 -0.027 0.000 0.994 107 K CB 0.636 33.160 32.500 0.040 0.000 0.906 107 K HN 0.741 nan 8.250 nan 0.000 0.488 108 R N 0.411 120.678 120.500 -0.388 0.000 2.764 108 R HA 0.321 4.661 4.340 0.000 0.000 0.270 108 R C -1.112 175.045 176.300 -0.238 0.000 1.014 108 R CA -0.750 55.132 56.100 -0.364 0.000 0.904 108 R CB 0.164 30.158 30.300 -0.510 0.000 1.236 108 R HN 0.606 nan 8.270 nan 0.000 0.466 109 T N -0.955 113.539 114.554 -0.100 0.000 2.855 109 T HA 0.213 4.563 4.350 0.000 0.000 0.322 109 T C 0.498 175.270 174.700 0.121 0.000 1.088 109 T CA -0.657 61.455 62.100 0.020 0.000 1.104 109 T CB 0.506 69.385 68.868 0.017 0.000 0.996 109 T HN 0.360 nan 8.240 nan 0.000 0.549 110 V N 1.861 121.893 119.914 0.197 0.000 2.572 110 V HA 0.487 4.607 4.120 0.000 0.000 0.291 110 V C 0.721 176.957 176.094 0.237 0.000 1.039 110 V CA -0.028 62.449 62.300 0.295 0.000 1.055 110 V CB 0.166 32.131 31.823 0.236 0.000 0.969 110 V HN 1.237 nan 8.190 nan 0.000 0.482 111 A N 4.761 127.759 122.820 0.296 0.000 2.357 111 A HA 0.826 5.146 4.320 0.000 0.000 0.295 111 A C 0.035 177.690 177.584 0.118 0.000 1.121 111 A CA -0.266 51.883 52.037 0.186 0.000 0.742 111 A CB 1.133 20.235 19.000 0.171 0.000 1.181 111 A HN 1.229 nan 8.150 nan 0.000 0.454 112 A N 4.377 127.222 122.820 0.041 0.000 2.407 112 A HA 0.699 5.019 4.320 0.000 0.000 0.248 112 A C -2.159 175.371 177.584 -0.090 0.000 1.082 112 A CA -1.125 50.853 52.037 -0.099 0.000 0.785 112 A CB -0.245 18.739 19.000 -0.026 0.000 1.020 112 A HN 0.618 nan 8.150 nan 0.000 0.489 113 P HA 0.260 nan 4.420 nan 0.000 0.279 113 P C -0.706 176.562 177.300 -0.053 0.000 1.252 113 P CA -0.331 62.738 63.100 -0.053 0.000 0.811 113 P CB 1.134 32.679 31.700 -0.259 0.000 1.035 114 S N 0.558 116.284 115.700 0.044 0.000 2.452 114 S HA 0.330 4.800 4.470 0.000 0.000 0.284 114 S C 0.202 174.691 174.600 -0.185 0.000 1.171 114 S CA -0.598 57.565 58.200 -0.062 0.000 1.064 114 S CB 0.458 63.777 63.200 0.199 0.000 0.967 114 S HN 0.196 nan 8.310 nan 0.000 0.484 115 V N 4.476 124.100 119.914 -0.484 0.000 2.472 115 V HA 0.600 4.720 4.120 0.000 0.000 0.290 115 V C -0.816 174.817 176.094 -0.768 0.000 1.037 115 V CA -0.550 61.506 62.300 -0.407 0.000 0.908 115 V CB 0.539 32.192 31.823 -0.283 0.000 0.985 115 V HN 0.752 nan 8.190 nan 0.000 0.454 116 F N 4.101 123.997 119.950 -0.091 0.000 2.578 116 F HA 0.668 5.195 4.527 0.000 0.000 0.311 116 F C -0.291 175.324 175.800 -0.308 0.000 1.094 116 F CA -0.696 57.167 58.000 -0.227 0.000 0.923 116 F CB 1.922 40.771 39.000 -0.250 0.000 1.230 116 F HN 0.327 nan 8.300 nan 0.000 0.450 117 I N 2.581 123.001 120.570 -0.250 0.000 2.509 117 I HA 0.597 4.767 4.170 0.000 0.000 0.293 117 I C -1.784 174.124 176.117 -0.348 0.000 1.020 117 I CA -0.685 60.553 61.300 -0.103 0.000 1.088 117 I CB 1.264 39.347 38.000 0.138 0.000 1.267 117 I HN 0.449 nan 8.210 nan 0.000 0.430 118 F N 8.182 128.269 119.950 0.228 0.000 2.477 118 F HA 0.540 5.067 4.527 0.000 0.000 0.335 118 F C -2.165 173.615 175.800 -0.033 0.000 1.130 118 F CA -2.236 55.804 58.000 0.067 0.000 0.948 118 F CB 1.385 40.418 39.000 0.055 0.000 1.154 118 F HN 0.257 nan 8.300 nan 0.000 0.439 119 P HA 0.196 nan 4.420 nan 0.000 0.277 119 P C -2.661 174.518 177.300 -0.202 0.000 1.240 119 P CA -1.523 61.284 63.100 -0.488 0.000 0.798 119 P CB 0.562 31.640 31.700 -1.037 0.000 0.979 120 P HA 0.021 nan 4.420 nan 0.000 0.271 120 P C 0.197 177.405 177.300 -0.154 0.000 1.218 120 P CA 0.123 63.086 63.100 -0.228 0.000 0.780 120 P CB 0.358 31.805 31.700 -0.422 0.000 0.901 121 S N 1.114 116.750 115.700 -0.108 0.000 2.603 121 S HA 0.093 4.563 4.470 0.000 0.000 0.268 121 S C 0.907 175.475 174.600 -0.055 0.000 1.317 121 S CA -0.420 57.739 58.200 -0.069 0.000 1.012 121 S CB 0.498 63.663 63.200 -0.058 0.000 0.926 121 S HN 0.388 nan 8.310 nan 0.000 0.539 122 D N 1.281 121.665 120.400 -0.027 0.000 2.178 122 D HA -0.088 4.552 4.640 0.000 0.000 0.202 122 D C 1.729 178.019 176.300 -0.016 0.000 0.974 122 D CA 1.352 55.346 54.000 -0.009 0.000 0.841 122 D CB -0.168 40.635 40.800 0.004 0.000 0.953 122 D HN 0.773 nan 8.370 nan 0.000 0.478 123 E N 0.825 121.011 120.200 -0.023 0.000 2.058 123 E HA -0.230 4.120 4.350 0.000 0.000 0.194 123 E C 2.099 178.681 176.600 -0.030 0.000 0.997 123 E CA 0.958 57.344 56.400 -0.023 0.000 0.801 123 E CB -0.121 29.562 29.700 -0.027 0.000 0.746 123 E HN 0.302 nan 8.360 nan 0.000 0.450 124 Q N 0.685 120.459 119.800 -0.045 0.000 2.119 124 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 124 Q C 2.191 178.161 176.000 -0.051 0.000 0.972 124 Q CA 0.837 56.607 55.803 -0.055 0.000 0.847 124 Q CB 0.005 28.695 28.738 -0.080 0.000 0.903 124 Q HN 0.311 nan 8.270 nan 0.000 0.433 125 L N 0.622 121.817 121.223 -0.046 0.000 2.127 125 L HA -0.212 4.129 4.340 0.000 0.000 0.211 125 L C 2.379 179.247 176.870 -0.002 0.000 1.089 125 L CA 1.310 56.138 54.840 -0.020 0.000 0.757 125 L CB -0.379 41.688 42.059 0.015 0.000 0.899 125 L HN 0.163 nan 8.230 nan 0.000 0.434 126 K N -0.313 120.084 120.400 -0.005 0.000 2.280 126 K HA -0.099 4.221 4.320 0.000 0.000 0.202 126 K C 1.986 178.584 176.600 -0.004 0.000 1.047 126 K CA 1.307 57.593 56.287 -0.001 0.000 0.942 126 K CB -0.088 32.410 32.500 -0.003 0.000 0.739 126 K HN 0.251 nan 8.250 nan 0.000 0.457 127 S N -0.537 115.155 115.700 -0.012 0.000 2.562 127 S HA 0.061 4.531 4.470 0.000 0.000 0.221 127 S C 1.285 175.879 174.600 -0.010 0.000 0.975 127 S CA 0.638 58.830 58.200 -0.013 0.000 0.918 127 S CB 0.560 63.747 63.200 -0.022 0.000 0.772 127 S HN 0.590 nan 8.310 nan 0.000 0.531 128 G N 1.141 109.937 108.800 -0.005 0.000 2.176 128 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 128 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 128 G C 0.148 175.046 174.900 -0.004 0.000 0.979 128 G CA 0.349 45.451 45.100 0.003 0.000 0.641 128 G HN 0.503 nan 8.290 nan 0.000 0.530 129 T N 0.099 114.638 114.554 -0.026 0.000 2.912 129 T HA 0.811 5.161 4.350 0.000 0.000 0.288 129 T C -0.155 174.485 174.700 -0.100 0.000 1.030 129 T CA 0.293 62.364 62.100 -0.048 0.000 1.020 129 T CB 2.135 70.973 68.868 -0.050 0.000 1.056 129 T HN 1.522 nan 8.240 nan 0.000 0.480 130 A N 1.489 124.219 122.820 -0.150 0.000 2.375 130 A HA 0.708 5.028 4.320 0.000 0.000 0.295 130 A C -0.419 176.992 177.584 -0.289 0.000 1.066 130 A CA -0.696 51.153 52.037 -0.313 0.000 0.722 130 A CB 1.170 19.842 19.000 -0.546 0.000 1.206 130 A HN 0.624 nan 8.150 nan 0.000 0.435 131 S N 1.084 116.626 115.700 -0.263 0.000 2.449 131 S HA 0.571 5.041 4.470 0.000 0.000 0.310 131 S C -0.358 174.127 174.600 -0.191 0.000 1.096 131 S CA -0.463 57.618 58.200 -0.197 0.000 1.095 131 S CB 1.360 64.488 63.200 -0.119 0.000 1.007 131 S HN 0.644 nan 8.310 nan 0.000 0.474 132 V N 4.081 123.875 119.914 -0.199 0.000 2.370 132 V HA 0.484 4.604 4.120 0.000 0.000 0.283 132 V C -0.218 175.943 176.094 0.112 0.000 1.023 132 V CA -0.695 61.566 62.300 -0.064 0.000 0.857 132 V CB 1.382 33.099 31.823 -0.177 0.000 0.985 132 V HN 0.638 nan 8.190 nan 0.000 0.443 133 V N 3.854 123.975 119.914 0.346 0.000 2.483 133 V HA 0.451 4.571 4.120 0.000 0.000 0.295 133 V C -0.142 176.341 176.094 0.648 0.000 1.035 133 V CA -0.452 62.133 62.300 0.475 0.000 0.896 133 V CB 1.808 33.838 31.823 0.345 0.000 0.986 133 V HN 1.013 nan 8.190 nan 0.000 0.447 134 c N 6.768 125.719 118.600 0.586 0.000 2.369 134 c HA 0.786 5.356 4.570 0.000 0.000 0.322 134 c C -0.668 173.601 174.090 0.297 0.000 1.258 134 c CA -0.618 55.909 56.329 0.330 0.000 1.487 134 c CB 0.547 43.034 42.510 -0.038 0.000 2.165 134 c HN 0.842 nan 8.230 nan 0.000 0.483 135 L N 6.677 128.099 121.223 0.331 0.000 2.313 135 L HA 0.773 5.113 4.340 0.000 0.000 0.283 135 L C -1.269 175.786 176.870 0.307 0.000 1.013 135 L CA -0.154 54.899 54.840 0.355 0.000 0.816 135 L CB 1.346 43.692 42.059 0.479 0.000 1.236 135 L HN 0.593 nan 8.230 nan 0.000 0.419 136 L N 5.388 126.757 121.223 0.244 0.000 2.295 136 L HA 0.518 4.858 4.340 0.000 0.000 0.281 136 L C -0.365 176.747 176.870 0.404 0.000 1.018 136 L CA -0.013 54.934 54.840 0.178 0.000 0.841 136 L CB 0.889 42.899 42.059 -0.083 0.000 1.218 136 L HN 0.613 nan 8.230 nan 0.000 0.424 137 N N 3.215 122.155 118.700 0.400 0.000 2.430 137 N HA 0.299 5.039 4.740 0.000 0.000 0.292 137 N C -0.536 175.185 175.510 0.351 0.000 1.051 137 N CA -0.291 52.981 53.050 0.371 0.000 0.917 137 N CB 0.881 39.577 38.487 0.348 0.000 1.164 137 N HN 0.385 nan 8.380 nan 0.000 0.484 138 N N 1.877 120.710 118.700 0.223 0.000 2.652 138 N HA -0.240 4.501 4.740 0.000 0.000 0.281 138 N C -1.040 174.571 175.510 0.168 0.000 1.084 138 N CA 0.927 54.038 53.050 0.103 0.000 0.775 138 N CB -1.368 37.166 38.487 0.079 0.000 0.923 138 N HN 0.418 nan 8.380 nan 0.000 0.558 139 F N -0.945 119.059 119.950 0.088 0.000 2.618 139 F HA 0.857 5.384 4.527 0.000 0.000 0.332 139 F C -0.462 175.496 175.800 0.263 0.000 1.061 139 F CA -1.500 56.527 58.000 0.045 0.000 0.974 139 F CB 1.279 40.160 39.000 -0.199 0.000 1.310 139 F HN 0.082 nan 8.300 nan 0.000 0.491 140 Y N 1.539 122.059 120.300 0.366 0.000 2.474 140 Y HA 0.460 5.010 4.550 0.000 0.000 0.326 140 Y C -3.011 173.184 175.900 0.492 0.000 1.160 140 Y CA -2.156 56.178 58.100 0.390 0.000 1.056 140 Y CB 2.163 40.731 38.460 0.180 0.000 1.330 140 Y HN 0.543 nan 8.280 nan 0.000 0.447 141 P HA 0.142 nan 4.420 nan 0.000 0.286 141 P C 0.214 177.438 177.300 -0.128 0.000 1.293 141 P CA -0.031 62.516 63.100 -0.921 0.000 0.770 141 P CB 1.115 32.429 31.700 -0.644 0.000 1.206 142 R N -0.483 119.822 120.500 -0.325 0.000 2.115 142 R HA -0.068 4.272 4.340 0.000 0.000 0.226 142 R C -0.012 176.295 176.300 0.012 0.000 1.100 142 R CA 0.849 56.766 56.100 -0.305 0.000 0.980 142 R CB -0.393 29.363 30.300 -0.906 0.000 0.875 142 R HN 0.468 nan 8.270 nan 0.000 0.445 143 E N 0.701 120.845 120.200 -0.094 0.000 2.491 143 E HA 0.106 4.456 4.350 0.000 0.000 0.250 143 E C -0.897 175.664 176.600 -0.064 0.000 1.061 143 E CA 0.401 56.748 56.400 -0.089 0.000 0.942 143 E CB 0.854 30.468 29.700 -0.143 0.000 0.957 143 E HN 0.291 nan 8.360 nan 0.000 0.480 144 A N 3.697 126.507 122.820 -0.017 0.000 2.520 144 A HA 0.597 4.917 4.320 0.000 0.000 0.298 144 A C -0.908 176.633 177.584 -0.071 0.000 1.051 144 A CA -0.903 51.102 52.037 -0.055 0.000 0.690 144 A CB 1.455 20.356 19.000 -0.165 0.000 1.281 144 A HN 0.387 nan 8.150 nan 0.000 0.402 145 K N 1.752 122.100 120.400 -0.088 0.000 2.323 145 K HA 0.665 4.985 4.320 0.000 0.000 0.259 145 K C -1.630 174.907 176.600 -0.106 0.000 0.947 145 K CA -0.415 55.826 56.287 -0.076 0.000 0.819 145 K CB 1.621 34.082 32.500 -0.065 0.000 1.109 145 K HN 0.468 nan 8.250 nan 0.000 0.429 146 V N 4.613 124.469 119.914 -0.098 0.000 2.407 146 V HA 0.298 4.418 4.120 0.000 0.000 0.291 146 V C -0.722 175.280 176.094 -0.152 0.000 1.018 146 V CA -0.803 61.397 62.300 -0.166 0.000 0.842 146 V CB 1.424 33.143 31.823 -0.173 0.000 0.996 146 V HN 0.793 nan 8.190 nan 0.000 0.426 147 Q N 3.237 122.920 119.800 -0.196 0.000 2.331 147 Q HA 0.422 4.762 4.340 0.000 0.000 0.267 147 Q C -1.444 174.460 176.000 -0.161 0.000 1.006 147 Q CA -0.449 55.291 55.803 -0.107 0.000 0.818 147 Q CB 2.483 31.185 28.738 -0.060 0.000 1.276 147 Q HN 0.728 nan 8.270 nan 0.000 0.450 148 W N 2.489 123.791 121.300 0.003 0.000 2.365 148 W HA 0.369 5.029 4.660 0.000 0.000 0.316 148 W C -0.030 176.476 176.519 -0.023 0.000 1.164 148 W CA -0.326 57.025 57.345 0.010 0.000 1.204 148 W CB 1.075 30.560 29.460 0.040 0.000 1.213 148 W HN 0.230 nan 8.180 nan 0.000 0.539 149 K N 2.424 122.963 120.400 0.231 0.000 2.471 149 K HA 0.524 4.845 4.320 0.000 0.000 0.252 149 K C -1.436 175.149 176.600 -0.025 0.000 0.938 149 K CA -0.929 55.393 56.287 0.057 0.000 0.796 149 K CB 2.297 34.786 32.500 -0.017 0.000 1.161 149 K HN 0.120 nan 8.250 nan 0.000 0.425 150 V N 3.284 123.103 119.914 -0.158 0.000 2.350 150 V HA 0.123 4.243 4.120 0.000 0.000 0.285 150 V C -0.218 175.618 176.094 -0.430 0.000 1.014 150 V CA -0.656 61.389 62.300 -0.426 0.000 0.831 150 V CB 1.091 32.622 31.823 -0.487 0.000 1.000 150 V HN 0.877 nan 8.190 nan 0.000 0.433 151 D N 4.336 124.502 120.400 -0.389 0.000 2.689 151 D HA -0.210 4.430 4.640 0.000 0.000 0.237 151 D C 0.730 176.928 176.300 -0.171 0.000 1.148 151 D CA 1.211 55.065 54.000 -0.244 0.000 0.656 151 D CB -0.814 39.869 40.800 -0.194 0.000 1.050 151 D HN 0.976 nan 8.370 nan 0.000 0.426 152 N N -2.710 115.900 118.700 -0.149 0.000 2.800 152 N HA -0.223 4.517 4.740 0.000 0.000 0.250 152 N C -0.238 175.219 175.510 -0.089 0.000 1.078 152 N CA 1.281 54.272 53.050 -0.099 0.000 0.804 152 N CB -0.958 37.483 38.487 -0.077 0.000 1.135 152 N HN 0.568 nan 8.380 nan 0.000 0.565 153 A N 0.198 122.949 122.820 -0.116 0.000 2.258 153 A HA 0.649 4.969 4.320 0.000 0.000 0.316 153 A C 0.029 177.579 177.584 -0.056 0.000 1.279 153 A CA -0.594 51.389 52.037 -0.091 0.000 0.876 153 A CB 0.656 19.579 19.000 -0.128 0.000 1.170 153 A HN 0.278 nan 8.150 nan 0.000 0.520 154 L N 2.568 123.777 121.223 -0.024 0.000 2.513 154 L HA 0.154 4.494 4.340 0.000 0.000 0.272 154 L C 0.237 177.122 176.870 0.026 0.000 1.187 154 L CA 0.733 55.580 54.840 0.011 0.000 0.895 154 L CB 0.286 42.350 42.059 0.008 0.000 1.147 154 L HN 0.684 nan 8.230 nan 0.000 0.483 155 Q N 3.184 123.027 119.800 0.072 0.000 2.256 155 Q HA 0.583 4.923 4.340 0.000 0.000 0.232 155 Q C -0.750 175.297 176.000 0.078 0.000 0.965 155 Q CA -0.399 55.448 55.803 0.073 0.000 0.908 155 Q CB 1.715 30.517 28.738 0.107 0.000 1.209 155 Q HN 0.789 nan 8.270 nan 0.000 0.489 156 S N -1.367 114.366 115.700 0.054 0.000 2.537 156 S HA 0.530 5.000 4.470 0.000 0.000 0.271 156 S C 0.224 174.847 174.600 0.038 0.000 1.148 156 S CA -0.121 58.109 58.200 0.051 0.000 0.868 156 S CB 1.757 64.979 63.200 0.037 0.000 1.115 156 S HN 0.840 nan 8.310 nan 0.000 0.461 157 G N 2.252 111.076 108.800 0.040 0.000 2.196 157 G HA2 -0.295 3.665 3.960 0.000 0.000 0.268 157 G HA3 -0.295 3.665 3.960 0.000 0.000 0.268 157 G C 0.179 175.091 174.900 0.019 0.000 0.975 157 G CA 0.735 45.852 45.100 0.029 0.000 0.648 157 G HN 0.894 nan 8.290 nan 0.000 0.538 158 N N -0.308 118.398 118.700 0.010 0.000 2.351 158 N HA 0.328 5.068 4.740 0.000 0.000 0.254 158 N C 0.090 175.566 175.510 -0.057 0.000 1.241 158 N CA 0.649 53.686 53.050 -0.022 0.000 0.883 158 N CB 0.316 38.784 38.487 -0.032 0.000 1.202 158 N HN 0.956 nan 8.380 nan 0.000 0.512 159 S N -0.819 114.879 115.700 -0.004 0.000 2.546 159 S HA 0.592 5.062 4.470 0.000 0.000 0.274 159 S C -1.081 173.566 174.600 0.077 0.000 1.121 159 S CA -0.684 57.526 58.200 0.016 0.000 0.887 159 S CB 2.530 65.790 63.200 0.099 0.000 1.094 159 S HN 0.144 nan 8.310 nan 0.000 0.474 160 Q N 0.804 120.659 119.800 0.091 0.000 2.372 160 Q HA 0.521 4.861 4.340 0.000 0.000 0.273 160 Q C -1.208 174.870 176.000 0.129 0.000 1.078 160 Q CA -0.751 55.108 55.803 0.094 0.000 0.806 160 Q CB 2.627 31.402 28.738 0.061 0.000 1.332 160 Q HN 0.877 nan 8.270 nan 0.000 0.435 161 E N 0.094 120.365 120.200 0.119 0.000 2.336 161 E HA 0.792 5.142 4.350 0.000 0.000 0.267 161 E C -1.097 175.567 176.600 0.106 0.000 0.906 161 E CA -0.908 55.570 56.400 0.130 0.000 0.781 161 E CB 2.176 31.957 29.700 0.136 0.000 1.261 161 E HN 0.265 nan 8.360 nan 0.000 0.436 162 S N 0.414 116.183 115.700 0.115 0.000 2.549 162 S HA 0.514 4.984 4.470 0.000 0.000 0.280 162 S C -1.612 173.060 174.600 0.119 0.000 1.109 162 S CA -0.761 57.500 58.200 0.101 0.000 0.905 162 S CB 2.103 65.356 63.200 0.088 0.000 1.081 162 S HN 0.427 nan 8.310 nan 0.000 0.477 163 V N 3.347 123.325 119.914 0.107 0.000 2.709 163 V HA 0.708 4.828 4.120 0.000 0.000 0.308 163 V C 0.129 176.290 176.094 0.112 0.000 1.062 163 V CA -0.447 61.929 62.300 0.127 0.000 0.901 163 V CB 2.032 33.920 31.823 0.108 0.000 1.003 163 V HN 1.087 nan 8.190 nan 0.000 0.425 164 T N 3.196 117.821 114.554 0.118 0.000 2.788 164 T HA 0.483 4.833 4.350 0.000 0.000 0.287 164 T C -0.006 174.769 174.700 0.125 0.000 1.007 164 T CA -0.606 61.544 62.100 0.083 0.000 1.005 164 T CB 0.786 69.682 68.868 0.046 0.000 1.012 164 T HN 0.658 nan 8.240 nan 0.000 0.530 165 E N 0.611 120.846 120.200 0.059 0.000 2.374 165 E HA 0.125 4.475 4.350 0.000 0.000 0.260 165 E C 0.191 176.766 176.600 -0.042 0.000 1.101 165 E CA -0.422 56.016 56.400 0.063 0.000 0.907 165 E CB 0.395 30.090 29.700 -0.009 0.000 1.014 165 E HN 0.752 nan 8.360 nan 0.000 0.427 166 Q N 1.425 121.144 119.800 -0.136 0.000 2.283 166 Q HA -0.104 4.236 4.340 0.000 0.000 0.301 166 Q C -0.071 175.766 176.000 -0.271 0.000 1.063 166 Q CA 0.307 55.813 55.803 -0.495 0.000 0.952 166 Q CB 0.505 29.005 28.738 -0.395 0.000 1.166 166 Q HN 0.333 nan 8.270 nan 0.000 0.381 167 D N 2.070 122.299 120.400 -0.285 0.000 2.424 167 D HA -0.064 4.576 4.640 0.000 0.000 0.244 167 D C 0.507 176.724 176.300 -0.138 0.000 1.134 167 D CA 0.260 54.158 54.000 -0.170 0.000 0.881 167 D CB 1.451 42.161 40.800 -0.150 0.000 1.191 167 D HN 0.670 nan 8.370 nan 0.000 0.445 168 S N 3.469 119.109 115.700 -0.099 0.000 2.382 168 S HA -0.139 4.331 4.470 0.000 0.000 0.228 168 S C 1.580 176.138 174.600 -0.070 0.000 1.027 168 S CA 0.993 59.148 58.200 -0.076 0.000 0.991 168 S CB 0.119 63.283 63.200 -0.060 0.000 0.823 168 S HN 0.417 nan 8.310 nan 0.000 0.469 169 K N 1.259 121.618 120.400 -0.069 0.000 2.019 169 K HA 0.005 4.325 4.320 0.000 0.000 0.209 169 K C 1.618 178.175 176.600 -0.073 0.000 1.032 169 K CA 1.690 57.941 56.287 -0.060 0.000 0.947 169 K CB -1.007 31.464 32.500 -0.048 0.000 0.757 169 K HN 0.630 nan 8.250 nan 0.000 0.444 170 D N -0.434 119.918 120.400 -0.080 0.000 2.340 170 D HA 0.038 4.678 4.640 0.000 0.000 0.220 170 D C -0.131 176.089 176.300 -0.133 0.000 1.039 170 D CA 0.068 54.014 54.000 -0.089 0.000 0.866 170 D CB 0.255 41.018 40.800 -0.062 0.000 0.913 170 D HN -0.068 nan 8.370 nan 0.000 0.523 171 S N -0.887 114.715 115.700 -0.162 0.000 3.587 171 S HA -0.190 4.280 4.470 0.000 0.000 0.337 171 S C 0.452 174.890 174.600 -0.270 0.000 1.119 171 S CA 1.012 59.077 58.200 -0.226 0.000 0.976 171 S CB -2.313 60.738 63.200 -0.248 0.000 0.922 171 S HN 0.839 nan 8.310 nan 0.000 0.503 172 T N -1.439 112.961 114.554 -0.257 0.000 2.936 172 T HA 0.776 5.126 4.350 0.000 0.000 0.282 172 T C -0.363 174.034 174.700 -0.505 0.000 1.003 172 T CA -0.648 61.299 62.100 -0.255 0.000 1.005 172 T CB 1.129 69.930 68.868 -0.111 0.000 1.097 172 T HN 0.134 nan 8.240 nan 0.000 0.532 173 Y N -0.628 119.426 120.300 -0.410 0.000 2.549 173 Y HA 0.684 5.234 4.550 0.000 0.000 0.339 173 Y C 0.537 176.024 175.900 -0.688 0.000 1.053 173 Y CA -0.880 56.880 58.100 -0.567 0.000 1.105 173 Y CB 2.544 40.537 38.460 -0.778 0.000 1.258 173 Y HN 0.742 nan 8.280 nan 0.000 0.478 174 S N 1.901 117.537 115.700 -0.107 0.000 2.541 174 S HA 0.712 5.182 4.470 0.000 0.000 0.280 174 S C -1.699 173.072 174.600 0.286 0.000 1.112 174 S CA -0.711 57.576 58.200 0.146 0.000 0.925 174 S CB 1.391 64.660 63.200 0.116 0.000 1.067 174 S HN 0.579 nan 8.310 nan 0.000 0.479 175 L N 2.656 124.149 121.223 0.450 0.000 2.393 175 L HA 0.865 5.205 4.340 0.000 0.000 0.260 175 L C -1.067 175.951 176.870 0.247 0.000 1.002 175 L CA -0.321 54.719 54.840 0.334 0.000 0.818 175 L CB 2.078 44.377 42.059 0.400 0.000 1.369 175 L HN 0.756 nan 8.230 nan 0.000 0.412 176 S N 1.606 117.426 115.700 0.199 0.000 2.557 176 S HA 0.640 5.110 4.470 0.000 0.000 0.291 176 S C -0.953 173.771 174.600 0.207 0.000 1.116 176 S CA -0.589 57.731 58.200 0.200 0.000 0.992 176 S CB 1.792 65.094 63.200 0.169 0.000 1.028 176 S HN 0.610 nan 8.310 nan 0.000 0.484 177 S N 1.850 117.710 115.700 0.267 0.000 2.473 177 S HA 0.733 5.203 4.470 0.000 0.000 0.307 177 S C -0.868 174.020 174.600 0.481 0.000 1.094 177 S CA -0.381 58.036 58.200 0.360 0.000 1.070 177 S CB 1.087 64.512 63.200 0.375 0.000 1.019 177 S HN 0.819 nan 8.310 nan 0.000 0.480 178 T N 4.959 119.703 114.554 0.317 0.000 2.809 178 T HA 0.428 4.778 4.350 0.000 0.000 0.284 178 T C -0.920 173.729 174.700 -0.084 0.000 0.992 178 T CA -0.411 61.777 62.100 0.148 0.000 0.957 178 T CB 1.046 69.959 68.868 0.075 0.000 0.942 178 T HN 0.501 nan 8.240 nan 0.000 0.439 179 L N 4.116 125.068 121.223 -0.451 0.000 2.257 179 L HA 0.563 4.903 4.340 0.000 0.000 0.290 179 L C -0.236 176.410 176.870 -0.374 0.000 1.044 179 L CA 0.208 54.628 54.840 -0.700 0.000 0.810 179 L CB 0.895 42.040 42.059 -1.522 0.000 1.193 179 L HN 0.580 nan 8.230 nan 0.000 0.425 180 T N 6.555 120.974 114.554 -0.224 0.000 2.771 180 T HA 0.660 5.010 4.350 0.000 0.000 0.281 180 T C -0.301 174.341 174.700 -0.096 0.000 0.982 180 T CA -0.319 61.695 62.100 -0.144 0.000 0.978 180 T CB 0.811 69.625 68.868 -0.089 0.000 0.930 180 T HN 0.447 nan 8.240 nan 0.000 0.447 181 L N 1.881 123.056 121.223 -0.078 0.000 2.327 181 L HA 0.636 4.976 4.340 0.000 0.000 0.258 181 L C 0.493 177.367 176.870 0.007 0.000 1.024 181 L CA -1.200 53.640 54.840 0.001 0.000 0.825 181 L CB 2.294 44.405 42.059 0.086 0.000 1.386 181 L HN 0.687 nan 8.230 nan 0.000 0.417 182 S N -0.627 115.101 115.700 0.048 0.000 2.617 182 S HA 0.186 4.656 4.470 0.000 0.000 0.269 182 S C 0.732 175.383 174.600 0.085 0.000 1.292 182 S CA -0.591 57.635 58.200 0.043 0.000 1.010 182 S CB 1.515 64.741 63.200 0.043 0.000 0.944 182 S HN 0.738 nan 8.310 nan 0.000 0.536 183 K N 0.959 121.401 120.400 0.070 0.000 2.152 183 K HA -0.166 4.154 4.320 0.000 0.000 0.206 183 K C 2.071 178.756 176.600 0.141 0.000 1.048 183 K CA 1.321 57.681 56.287 0.122 0.000 0.933 183 K CB -0.850 31.698 32.500 0.079 0.000 0.721 183 K HN 0.775 nan 8.250 nan 0.000 0.447 184 A N 2.080 124.952 122.820 0.088 0.000 1.834 184 A HA -0.223 4.097 4.320 0.000 0.000 0.216 184 A C 1.718 179.341 177.584 0.066 0.000 1.203 184 A CA 2.158 54.231 52.037 0.060 0.000 0.621 184 A CB -0.829 18.195 19.000 0.039 0.000 0.841 184 A HN 0.402 nan 8.150 nan 0.000 0.446 185 D N -1.689 118.769 120.400 0.097 0.000 2.123 185 D HA -0.173 4.467 4.640 0.000 0.000 0.196 185 D C 1.692 178.122 176.300 0.218 0.000 0.992 185 D CA 1.659 55.735 54.000 0.126 0.000 0.833 185 D CB -0.596 40.309 40.800 0.174 0.000 0.954 185 D HN 0.579 nan 8.370 nan 0.000 0.455 186 Y N 1.951 122.334 120.300 0.138 0.000 2.165 186 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 186 Y C 1.857 177.878 175.900 0.201 0.000 1.155 186 Y CA 1.409 59.629 58.100 0.199 0.000 1.164 186 Y CB 0.026 38.516 38.460 0.049 0.000 0.978 186 Y HN -0.118 nan 8.280 nan 0.000 0.513 187 E N 0.241 120.436 120.200 -0.009 0.000 2.358 187 E HA -0.104 4.246 4.350 0.000 0.000 0.195 187 E C 1.645 178.161 176.600 -0.140 0.000 1.010 187 E CA 0.761 57.095 56.400 -0.110 0.000 0.856 187 E CB -0.119 29.570 29.700 -0.018 0.000 0.795 187 E HN 0.584 nan 8.360 nan 0.000 0.504 188 K N 0.033 120.308 120.400 -0.208 0.000 2.459 188 K HA 0.023 4.343 4.320 0.000 0.000 0.193 188 K C 0.541 176.774 176.600 -0.612 0.000 1.030 188 K CA 0.479 56.522 56.287 -0.406 0.000 1.026 188 K CB 0.284 32.476 32.500 -0.513 0.000 0.809 188 K HN 0.128 nan 8.250 nan 0.000 0.504 189 H N -0.886 118.157 119.070 -0.045 0.000 2.855 189 H HA 0.276 4.832 4.556 0.000 0.000 0.363 189 H C 0.490 175.747 175.328 -0.118 0.000 1.185 189 H CA -0.663 55.313 56.048 -0.121 0.000 1.174 189 H CB 2.052 31.673 29.762 -0.235 0.000 1.857 189 H HN -0.256 nan 8.280 nan 0.000 0.565 190 K N 0.607 120.983 120.400 -0.041 0.000 2.362 190 K HA 0.168 4.489 4.320 0.000 0.000 0.203 190 K C -0.144 176.395 176.600 -0.102 0.000 1.198 190 K CA 0.447 56.715 56.287 -0.032 0.000 0.908 190 K CB 0.796 33.282 32.500 -0.022 0.000 1.236 190 K HN 0.229 nan 8.250 nan 0.000 0.487 191 V N 3.015 122.776 119.914 -0.256 0.000 2.364 191 V HA 0.225 4.345 4.120 0.000 0.000 0.272 191 V C -1.052 174.719 176.094 -0.539 0.000 1.036 191 V CA -0.528 61.597 62.300 -0.291 0.000 0.880 191 V CB 0.435 32.145 31.823 -0.189 0.000 0.991 191 V HN 0.088 nan 8.190 nan 0.000 0.460 192 Y N 3.365 123.408 120.300 -0.429 0.000 2.334 192 Y HA 0.727 5.277 4.550 0.000 0.000 0.336 192 Y C 0.392 176.145 175.900 -0.245 0.000 0.960 192 Y CA -0.346 57.531 58.100 -0.372 0.000 1.164 192 Y CB 1.862 39.912 38.460 -0.683 0.000 1.155 192 Y HN 0.706 nan 8.280 nan 0.000 0.478 193 A N 1.981 124.842 122.820 0.067 0.000 2.454 193 A HA 0.706 5.026 4.320 0.000 0.000 0.302 193 A C -1.493 176.076 177.584 -0.025 0.000 1.079 193 A CA -0.723 51.326 52.037 0.021 0.000 0.731 193 A CB 1.243 20.211 19.000 -0.053 0.000 1.299 193 A HN 0.808 nan 8.150 nan 0.000 0.413 194 c N 1.617 120.085 118.600 -0.220 0.000 2.316 194 c HA 0.681 5.251 4.570 0.000 0.000 0.324 194 c C -0.282 173.606 174.090 -0.336 0.000 1.226 194 c CA -0.336 55.668 56.329 -0.541 0.000 1.450 194 c CB -0.358 41.747 42.510 -0.675 0.000 2.123 194 c HN 0.899 nan 8.230 nan 0.000 0.454 195 E N 4.511 124.529 120.200 -0.303 0.000 2.133 195 E HA 0.608 4.958 4.350 0.000 0.000 0.274 195 E C -1.241 175.235 176.600 -0.208 0.000 0.930 195 E CA -0.331 55.947 56.400 -0.204 0.000 0.770 195 E CB 1.433 31.049 29.700 -0.140 0.000 1.104 195 E HN 0.632 nan 8.360 nan 0.000 0.403 196 V N 3.846 123.651 119.914 -0.182 0.000 2.459 196 V HA 0.372 4.492 4.120 0.000 0.000 0.295 196 V C -0.196 175.826 176.094 -0.120 0.000 1.029 196 V CA -0.626 61.571 62.300 -0.172 0.000 0.874 196 V CB 1.946 33.648 31.823 -0.202 0.000 0.985 196 V HN 0.721 nan 8.190 nan 0.000 0.438 197 T N 4.626 119.120 114.554 -0.100 0.000 2.792 197 T HA 0.569 4.919 4.350 0.000 0.000 0.280 197 T C -0.877 173.809 174.700 -0.022 0.000 0.990 197 T CA -0.340 61.724 62.100 -0.061 0.000 0.960 197 T CB 0.650 69.479 68.868 -0.065 0.000 0.939 197 T HN 0.782 nan 8.240 nan 0.000 0.439 198 H N 1.653 120.655 119.070 -0.113 0.000 3.046 198 H HA 0.222 4.778 4.556 0.000 0.000 0.363 198 H C 0.576 175.873 175.328 -0.050 0.000 1.203 198 H CA -0.474 55.513 56.048 -0.102 0.000 1.169 198 H CB 2.098 31.771 29.762 -0.149 0.000 1.851 198 H HN 0.685 nan 8.280 nan 0.000 0.546 199 Q N 2.304 121.866 119.800 -0.397 0.000 2.197 199 Q HA -0.096 4.244 4.340 0.000 0.000 0.207 199 Q C 1.250 177.312 176.000 0.104 0.000 0.984 199 Q CA 2.077 57.796 55.803 -0.140 0.000 0.869 199 Q CB -0.263 28.345 28.738 -0.217 0.000 0.906 199 Q HN 0.799 nan 8.270 nan 0.000 0.426 200 G N -0.052 108.998 108.800 0.417 0.000 2.920 200 G HA2 0.154 4.114 3.960 0.000 0.000 0.208 200 G HA3 0.154 4.114 3.960 0.000 0.000 0.208 200 G C 0.026 175.006 174.900 0.134 0.000 1.159 200 G CA -0.176 45.083 45.100 0.265 0.000 0.784 200 G HN 0.175 nan 8.290 nan 0.000 0.535 201 L N 1.060 122.349 121.223 0.110 0.000 2.325 201 L HA 0.242 4.582 4.340 0.000 0.000 0.281 201 L C 1.656 178.537 176.870 0.018 0.000 1.004 201 L CA -0.610 54.252 54.840 0.038 0.000 0.823 201 L CB 2.056 44.123 42.059 0.013 0.000 1.236 201 L HN 0.151 nan 8.230 nan 0.000 0.415 202 S N 0.923 116.627 115.700 0.007 0.000 2.383 202 S HA -0.075 4.396 4.470 0.000 0.000 0.229 202 S C 0.720 175.314 174.600 -0.011 0.000 1.030 202 S CA 0.830 59.030 58.200 -0.001 0.000 1.002 202 S CB -0.219 62.979 63.200 -0.003 0.000 0.829 202 S HN 0.688 nan 8.310 nan 0.000 0.467 203 S N 1.197 116.887 115.700 -0.017 0.000 2.564 203 S HA 0.657 5.127 4.470 0.000 0.000 0.274 203 S C -3.268 171.310 174.600 -0.036 0.000 1.124 203 S CA -1.764 56.420 58.200 -0.026 0.000 0.869 203 S CB 1.453 64.636 63.200 -0.028 0.000 1.105 203 S HN 0.209 nan 8.310 nan 0.000 0.472 204 P HA 0.135 nan 4.420 nan 0.000 0.265 204 P C -0.800 176.457 177.300 -0.072 0.000 1.187 204 P CA -0.160 62.904 63.100 -0.060 0.000 0.766 204 P CB 0.353 32.015 31.700 -0.064 0.000 0.820 205 V N 3.539 123.398 119.914 -0.092 0.000 2.472 205 V HA 0.353 4.473 4.120 0.000 0.000 0.290 205 V C 0.541 176.559 176.094 -0.125 0.000 1.037 205 V CA -0.010 62.226 62.300 -0.106 0.000 0.908 205 V CB 1.722 33.470 31.823 -0.124 0.000 0.985 205 V HN 0.606 nan 8.190 nan 0.000 0.454 206 T N 5.219 119.705 114.554 -0.114 0.000 2.824 206 T HA 0.515 4.865 4.350 0.000 0.000 0.282 206 T C -0.635 173.998 174.700 -0.111 0.000 0.993 206 T CA -0.815 61.214 62.100 -0.118 0.000 0.967 206 T CB 1.242 70.055 68.868 -0.093 0.000 0.960 206 T HN 0.400 nan 8.240 nan 0.000 0.441 207 K N 2.463 122.792 120.400 -0.119 0.000 2.345 207 K HA 0.766 5.086 4.320 0.000 0.000 0.255 207 K C -0.426 176.158 176.600 -0.026 0.000 0.934 207 K CA -0.660 55.576 56.287 -0.086 0.000 0.801 207 K CB 2.078 34.504 32.500 -0.124 0.000 1.137 207 K HN 0.843 nan 8.250 nan 0.000 0.424 208 S N 1.104 116.821 115.700 0.029 0.000 2.705 208 S HA 0.850 5.321 4.470 0.000 0.000 0.280 208 S C -0.984 173.729 174.600 0.189 0.000 1.174 208 S CA -0.902 57.335 58.200 0.062 0.000 0.823 208 S CB 1.401 64.584 63.200 -0.029 0.000 1.162 208 S HN 0.496 nan 8.310 nan 0.000 0.487 209 F N -1.221 118.808 119.950 0.132 0.000 2.693 209 F HA 0.700 5.227 4.527 0.000 0.000 0.309 209 F C -1.795 174.110 175.800 0.175 0.000 1.129 209 F CA -1.037 57.042 58.000 0.130 0.000 0.948 209 F CB 0.869 39.951 39.000 0.137 0.000 1.315 209 F HN 0.509 nan 8.300 nan 0.000 0.447 210 N N 2.066 120.979 118.700 0.354 0.000 2.419 210 N HA 0.275 5.015 4.740 0.000 0.000 0.277 210 N C -0.823 174.948 175.510 0.434 0.000 1.006 210 N CA -0.670 52.525 53.050 0.241 0.000 0.923 210 N CB 2.091 40.660 38.487 0.137 0.000 1.140 210 N HN 0.788 nan 8.380 nan 0.000 0.488 211 R N 1.016 121.760 120.500 0.406 0.000 2.504 211 R HA 0.080 4.420 4.340 0.000 0.000 0.291 211 R C 1.073 177.498 176.300 0.208 0.000 0.974 211 R CA 1.545 57.869 56.100 0.373 0.000 1.077 211 R CB -0.207 30.162 30.300 0.116 0.000 0.926 211 R HN 0.845 nan 8.270 nan 0.000 0.407 212 G N 2.918 111.831 108.800 0.189 0.000 2.383 212 G HA2 -0.298 3.662 3.960 0.000 0.000 0.229 212 G HA3 -0.298 3.662 3.960 0.000 0.000 0.229 212 G C -0.114 174.849 174.900 0.105 0.000 1.089 212 G CA 0.212 45.382 45.100 0.115 0.000 0.640 212 G HN 0.661 nan 8.290 nan 0.000 0.510 213 E N 0.344 120.624 120.200 0.134 0.000 2.413 213 E HA 0.463 4.813 4.350 0.000 0.000 0.263 213 E C 0.206 176.860 176.600 0.090 0.000 1.015 213 E CA 0.660 57.126 56.400 0.109 0.000 0.916 213 E CB 1.357 31.132 29.700 0.125 0.000 0.947 213 E HN 0.735 nan 8.360 nan 0.000 0.440 214 C N 0.000 119.339 119.300 0.064 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.046 59.018 0.047 0.000 1.963 214 C CB 0.000 27.762 27.740 0.036 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568