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 3dxa_1_I DATA FIRST_RESID 2 DATA SEQUENCE AKTTQXPTSM DCAEGRAANL PcNHSTISGN EYXXXXXVYW YRQIHSQGPQ DATA SEQUENCE YIIHGLKNXX XXXXNETNEX XXXXXXMASL IIRKSSTLIL PHATLRDTAV DATA SEQUENCE YYcIVWGGYQ KVTFGTGTKL QVIPIQNPDP AVYQLRDSKS SDKSVcLFTD DATA SEQUENCE FDSQTNVSQS KDSDVYITDK CVLDMRSMDF KSNSAVAWSN KSDFAcANAF DATA SEQUENCE NNSIIPEDTF FPSPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.596 177.584 0.021 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 K N 2.269 122.681 120.400 0.020 0.000 2.862 3 K HA 0.258 4.578 4.320 0.000 0.000 0.229 3 K C -0.636 176.001 176.600 0.062 0.000 1.107 3 K CA 0.882 57.191 56.287 0.036 0.000 1.222 3 K CB -0.260 32.258 32.500 0.030 0.000 1.067 3 K HN 0.572 nan 8.250 nan 0.000 0.464 4 T N -1.917 112.666 114.554 0.049 0.000 3.446 4 T HA 0.039 4.389 4.350 0.000 0.000 0.274 4 T C -0.328 174.395 174.700 0.038 0.000 0.834 4 T CA -0.936 61.192 62.100 0.047 0.000 1.479 4 T CB 0.233 69.115 68.868 0.022 0.000 0.880 4 T HN 0.081 nan 8.240 nan 0.000 0.567 5 T N 1.633 116.210 114.554 0.038 0.000 2.728 5 T HA 0.636 4.986 4.350 0.000 0.000 0.296 5 T C -0.142 174.583 174.700 0.041 0.000 0.940 5 T CA -0.660 61.461 62.100 0.035 0.000 1.013 5 T CB 1.652 70.535 68.868 0.026 0.000 0.912 5 T HN 0.634 nan 8.240 nan 0.000 0.484 9 T N -1.443 113.139 114.554 0.046 0.000 2.822 9 T HA 0.064 4.414 4.350 0.000 0.000 0.270 9 T C 0.831 175.558 174.700 0.045 0.000 1.064 9 T CA 1.600 63.727 62.100 0.045 0.000 1.131 9 T CB -0.245 68.648 68.868 0.042 0.000 0.858 9 T HN 0.838 nan 8.240 nan 0.000 0.483 10 S N -0.576 115.151 115.700 0.044 0.000 2.724 10 S HA 0.665 5.135 4.470 0.000 0.000 0.278 10 S C -1.285 173.338 174.600 0.038 0.000 1.190 10 S CA -0.922 57.305 58.200 0.045 0.000 0.860 10 S CB 1.926 65.152 63.200 0.044 0.000 1.206 10 S HN 0.801 nan 8.310 nan 0.000 0.507 11 M N 0.916 120.537 119.600 0.034 0.000 2.502 11 M HA 0.376 4.856 4.480 0.000 0.000 0.253 11 M C -2.832 173.480 176.300 0.019 0.000 0.885 11 M CA -0.086 55.228 55.300 0.023 0.000 0.843 11 M CB 1.096 33.708 32.600 0.019 0.000 1.879 11 M HN 0.773 nan 8.290 nan 0.000 0.582 12 D N 2.274 122.680 120.400 0.010 0.000 2.414 12 D HA 0.875 5.515 4.640 0.000 0.000 0.241 12 D C -1.336 174.958 176.300 -0.011 0.000 1.008 12 D CA -0.071 53.933 54.000 0.007 0.000 1.001 12 D CB 2.316 43.124 40.800 0.014 0.000 1.277 12 D HN 0.818 nan 8.370 nan 0.000 0.538 13 C N -0.040 119.251 119.300 -0.014 0.000 3.312 13 C HA 0.792 5.252 4.460 0.000 0.000 0.332 13 C C -1.571 173.404 174.990 -0.026 0.000 1.340 13 C CA -0.359 58.642 59.018 -0.029 0.000 1.265 13 C CB 0.827 28.538 27.740 -0.047 0.000 1.563 13 C HN 0.675 nan 8.230 nan 0.000 0.471 14 A N 2.143 124.941 122.820 -0.036 0.000 2.317 14 A HA 0.664 4.984 4.320 0.000 0.000 0.327 14 A C -0.382 177.177 177.584 -0.043 0.000 1.178 14 A CA -0.236 51.779 52.037 -0.036 0.000 0.817 14 A CB 0.636 19.613 19.000 -0.038 0.000 1.189 14 A HN 0.917 nan 8.150 nan 0.000 0.489 15 E N 1.803 121.982 120.200 -0.035 0.000 2.328 15 E HA 0.348 4.698 4.350 0.000 0.000 0.265 15 E C 0.238 176.815 176.600 -0.039 0.000 1.057 15 E CA 0.250 56.632 56.400 -0.031 0.000 0.916 15 E CB 0.280 29.966 29.700 -0.023 0.000 0.993 15 E HN 0.783 nan 8.360 nan 0.000 0.446 16 G N 5.415 114.185 108.800 -0.050 0.000 4.220 16 G HA2 0.043 4.003 3.960 0.000 0.000 0.256 16 G HA3 0.043 4.003 3.960 0.000 0.000 0.256 16 G C 0.335 175.133 174.900 -0.171 0.000 1.520 16 G CA -0.454 44.607 45.100 -0.065 0.000 0.608 16 G HN 0.604 nan 8.290 nan 0.000 0.415 17 R N 0.872 121.260 120.500 -0.187 0.000 2.027 17 R HA 0.587 4.927 4.340 0.000 0.000 0.191 17 R C 2.286 178.479 176.300 -0.179 0.000 1.221 17 R CA 0.630 56.580 56.100 -0.249 0.000 1.133 17 R CB -0.822 29.368 30.300 -0.183 0.000 0.770 17 R HN 0.427 nan 8.270 nan 0.000 0.515 18 A N 1.702 124.446 122.820 -0.128 0.000 3.014 18 A HA 0.013 4.333 4.320 0.000 0.000 0.215 18 A C 0.930 178.439 177.584 -0.126 0.000 0.835 18 A CA 1.891 53.858 52.037 -0.116 0.000 1.139 18 A CB -1.302 17.641 19.000 -0.095 0.000 0.674 18 A HN 0.870 nan 8.150 nan 0.000 0.498 19 A N -1.717 121.027 122.820 -0.126 0.000 2.475 19 A HA 0.658 4.978 4.320 0.000 0.000 0.301 19 A C -0.621 176.863 177.584 -0.166 0.000 1.059 19 A CA -0.273 51.685 52.037 -0.132 0.000 0.710 19 A CB 1.013 19.934 19.000 -0.132 0.000 1.288 19 A HN 0.619 nan 8.150 nan 0.000 0.408 20 N N 0.773 119.382 118.700 -0.150 0.000 2.727 20 N HA 0.418 5.158 4.740 0.000 0.000 0.252 20 N C -1.815 173.622 175.510 -0.121 0.000 1.283 20 N CA -0.188 52.781 53.050 -0.136 0.000 0.782 20 N CB 1.060 39.492 38.487 -0.092 0.000 1.199 20 N HN 0.389 nan 8.380 nan 0.000 0.520 21 L N 3.362 124.478 121.223 -0.179 0.000 2.313 21 L HA 0.511 4.851 4.340 0.000 0.000 0.273 21 L C -2.064 174.817 176.870 0.019 0.000 1.028 21 L CA -1.791 52.975 54.840 -0.124 0.000 0.871 21 L CB 0.650 42.542 42.059 -0.278 0.000 1.242 21 L HN 0.299 nan 8.230 nan 0.000 0.434 22 P HA 0.369 nan 4.420 nan 0.000 0.279 22 P C -1.019 176.469 177.300 0.314 0.000 1.276 22 P CA -0.649 62.553 63.100 0.169 0.000 0.801 22 P CB 2.009 33.758 31.700 0.081 0.000 1.127 23 c N 0.742 119.493 118.600 0.253 0.000 3.146 23 c HA 0.356 4.926 4.570 0.000 0.000 0.405 23 c C -1.521 172.589 174.090 0.035 0.000 1.012 23 c CA -0.498 55.949 56.329 0.196 0.000 1.217 23 c CB 0.079 42.772 42.510 0.305 0.000 1.599 23 c HN 0.542 nan 8.230 nan 0.000 0.567 24 N N 3.362 122.050 118.700 -0.020 0.000 2.476 24 N HA 0.376 5.116 4.740 0.000 0.000 0.257 24 N C -1.439 174.020 175.510 -0.085 0.000 0.970 24 N CA -0.147 52.825 53.050 -0.131 0.000 0.938 24 N CB 1.112 39.564 38.487 -0.058 0.000 1.144 24 N HN 0.888 nan 8.380 nan 0.000 0.500 25 H N -1.023 118.077 119.070 0.049 0.000 2.736 25 H HA 0.325 4.881 4.556 0.000 0.000 0.271 25 H C 0.085 175.434 175.328 0.035 0.000 1.184 25 H CA -0.915 55.156 56.048 0.038 0.000 1.378 25 H CB 0.442 30.231 29.762 0.045 0.000 1.428 25 H HN 0.241 nan 8.280 nan 0.000 0.500 26 S N 1.188 116.942 115.700 0.090 0.000 2.539 26 S HA 0.096 4.566 4.470 0.000 0.000 0.221 26 S C 0.595 175.233 174.600 0.063 0.000 0.987 26 S CA 0.082 58.314 58.200 0.054 0.000 0.929 26 S CB -0.048 63.160 63.200 0.013 0.000 0.832 26 S HN 0.782 nan 8.310 nan 0.000 0.492 27 T N -0.071 114.527 114.554 0.074 0.000 2.841 27 T HA 0.766 5.116 4.350 0.000 0.000 0.283 27 T C -0.788 173.957 174.700 0.076 0.000 1.000 27 T CA -0.828 61.310 62.100 0.064 0.000 0.977 27 T CB 1.646 70.537 68.868 0.037 0.000 0.979 27 T HN 0.402 nan 8.240 nan 0.000 0.446 28 I N 2.436 123.044 120.570 0.063 0.000 2.710 28 I HA 0.376 4.546 4.170 0.000 0.000 0.283 28 I C -0.686 175.438 176.117 0.012 0.000 1.355 28 I CA -0.407 60.912 61.300 0.032 0.000 1.094 28 I CB 1.487 39.499 38.000 0.020 0.000 1.365 28 I HN 0.969 nan 8.210 nan 0.000 0.435 29 S N 4.174 119.870 115.700 -0.006 0.000 2.586 29 S HA 0.461 4.931 4.470 0.000 0.000 0.274 29 S C 1.217 175.796 174.600 -0.033 0.000 1.281 29 S CA 0.032 58.224 58.200 -0.013 0.000 1.035 29 S CB 1.664 64.857 63.200 -0.012 0.000 0.962 29 S HN 0.875 nan 8.310 nan 0.000 0.512 30 G N 1.657 110.437 108.800 -0.035 0.000 2.498 30 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 30 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 30 G C 1.146 175.987 174.900 -0.097 0.000 1.119 30 G CA 0.559 45.627 45.100 -0.054 0.000 0.766 30 G HN 0.905 nan 8.290 nan 0.000 0.552 31 N N 0.688 119.336 118.700 -0.086 0.000 2.434 31 N HA 0.013 4.753 4.740 0.000 0.000 0.196 31 N C -0.126 175.305 175.510 -0.131 0.000 1.183 31 N CA 0.110 53.094 53.050 -0.110 0.000 0.849 31 N CB 0.102 38.556 38.487 -0.055 0.000 0.992 31 N HN 0.324 nan 8.380 nan 0.000 0.460 32 E N 0.145 120.274 120.200 -0.117 0.000 2.166 32 E HA 0.252 4.602 4.350 0.000 0.000 0.275 32 E C -0.858 175.729 176.600 -0.022 0.000 0.941 32 E CA -0.708 55.665 56.400 -0.046 0.000 0.784 32 E CB 1.037 30.717 29.700 -0.033 0.000 1.115 32 E HN 0.147 nan 8.360 nan 0.000 0.399 40 Y N 2.508 122.954 120.300 0.243 0.000 2.446 40 Y HA 0.701 5.251 4.550 0.000 0.000 0.345 40 Y C -0.711 175.304 175.900 0.192 0.000 0.984 40 Y CA -0.359 57.928 58.100 0.313 0.000 1.058 40 Y CB 2.370 40.986 38.460 0.260 0.000 1.220 40 Y HN 0.655 nan 8.280 nan 0.000 0.455 41 W N 3.583 125.085 121.300 0.337 0.000 2.538 41 W HA 0.539 5.199 4.660 -0.000 0.000 0.322 41 W C -1.405 175.293 176.519 0.299 0.000 1.028 41 W CA -0.823 56.700 57.345 0.297 0.000 1.228 41 W CB 1.047 30.597 29.460 0.150 0.000 1.356 41 W HN 0.416 nan 8.180 nan 0.000 0.452 42 Y N 1.857 122.428 120.300 0.452 0.000 2.549 42 Y HA 0.630 5.180 4.550 -0.000 0.000 0.339 42 Y C 0.134 176.274 175.900 0.399 0.000 1.053 42 Y CA -1.438 56.903 58.100 0.402 0.000 1.105 42 Y CB 2.314 41.060 38.460 0.477 0.000 1.258 42 Y HN 0.288 nan 8.280 nan 0.000 0.478 43 R N 2.090 122.779 120.500 0.315 0.000 2.628 43 R HA 0.411 4.751 4.340 0.000 0.000 0.288 43 R C -1.874 174.447 176.300 0.036 0.000 0.980 43 R CA -0.743 55.335 56.100 -0.036 0.000 0.891 43 R CB 1.805 31.946 30.300 -0.266 0.000 1.188 43 R HN 0.771 nan 8.270 nan 0.000 0.450 44 Q N 5.303 125.095 119.800 -0.014 0.000 2.363 44 Q HA 0.313 4.653 4.340 0.000 0.000 0.265 44 Q C -1.009 174.972 176.000 -0.032 0.000 1.032 44 Q CA -0.543 55.286 55.803 0.042 0.000 0.746 44 Q CB 1.258 30.109 28.738 0.188 0.000 1.237 44 Q HN 0.700 nan 8.270 nan 0.000 0.475 45 I N 5.330 125.883 120.570 -0.029 0.000 2.270 45 I HA 0.011 4.181 4.170 0.000 0.000 0.300 45 I C 0.807 176.965 176.117 0.068 0.000 1.186 45 I CA -0.027 61.277 61.300 0.006 0.000 1.431 45 I CB -0.690 37.315 38.000 0.008 0.000 1.485 45 I HN 0.882 nan 8.210 nan 0.000 0.650 46 H N 3.032 122.095 119.070 -0.013 0.000 1.452 46 H HA -0.459 4.097 4.556 0.000 0.000 0.090 46 H C 1.984 177.314 175.328 0.002 0.000 0.710 46 H CA 2.251 58.300 56.048 0.002 0.000 1.901 46 H CB -1.016 28.751 29.762 0.008 0.000 2.257 46 H HN 0.466 nan 8.280 nan 0.000 0.961 47 S N -0.011 115.298 115.700 -0.652 0.000 2.387 47 S HA -0.039 4.431 4.470 0.000 0.000 0.226 47 S C 1.400 175.837 174.600 -0.273 0.000 1.026 47 S CA 1.436 59.236 58.200 -0.667 0.000 0.972 47 S CB -0.099 62.887 63.200 -0.357 0.000 0.814 47 S HN 0.607 nan 8.310 nan 0.000 0.477 48 Q N 0.416 120.124 119.800 -0.152 0.000 3.007 48 Q HA 0.646 4.986 4.340 0.000 0.000 0.263 48 Q C 0.517 176.464 176.000 -0.087 0.000 1.155 48 Q CA 0.605 56.353 55.803 -0.091 0.000 0.415 48 Q CB -0.279 28.431 28.738 -0.047 0.000 5.520 48 Q HN 0.482 nan 8.270 nan 0.000 0.331 49 G N -0.317 108.448 108.800 -0.058 0.000 2.503 49 G HA2 0.443 4.403 3.960 0.000 0.000 0.305 49 G HA3 0.443 4.403 3.960 0.000 0.000 0.305 49 G C -2.952 171.927 174.900 -0.036 0.000 1.575 49 G CA -1.035 44.022 45.100 -0.072 0.000 0.890 49 G HN 0.156 nan 8.290 nan 0.000 0.612 50 P HA 0.188 nan 4.420 nan 0.000 0.267 50 P C 0.008 177.409 177.300 0.168 0.000 1.200 50 P CA -0.010 63.130 63.100 0.066 0.000 0.772 50 P CB 0.620 32.310 31.700 -0.016 0.000 0.855 51 Q N 1.808 121.703 119.800 0.158 0.000 2.297 51 Q HA 0.389 4.729 4.340 0.000 0.000 0.269 51 Q C -0.909 174.986 176.000 -0.176 0.000 1.051 51 Q CA -1.029 54.828 55.803 0.090 0.000 0.869 51 Q CB 0.842 29.599 28.738 0.032 0.000 1.346 51 Q HN 0.411 nan 8.270 nan 0.000 0.457 52 Y N 0.807 120.753 120.300 -0.589 0.000 2.379 52 Y HA 0.224 4.774 4.550 -0.000 0.000 0.337 52 Y C -0.009 175.679 175.900 -0.353 0.000 1.238 52 Y CA 0.300 57.805 58.100 -0.991 0.000 1.405 52 Y CB 0.664 38.767 38.460 -0.597 0.000 1.310 52 Y HN 0.738 nan 8.280 nan 0.000 0.569 53 I N 3.576 123.551 120.570 -0.993 0.000 3.623 53 I HA 0.293 4.463 4.170 0.000 0.000 0.253 53 I C -0.648 174.930 176.117 -0.898 0.000 1.144 53 I CA -0.003 60.931 61.300 -0.611 0.000 1.461 53 I CB 0.892 38.786 38.000 -0.177 0.000 1.575 53 I HN 0.576 nan 8.210 nan 0.000 0.445 54 I N 0.674 120.660 120.570 -0.974 0.000 2.752 54 I HA 0.185 4.355 4.170 0.000 0.000 0.290 54 I C -1.704 174.355 176.117 -0.097 0.000 1.507 54 I CA -0.638 60.411 61.300 -0.417 0.000 1.038 54 I CB 1.747 39.644 38.000 -0.171 0.000 1.390 54 I HN 0.182 nan 8.210 nan 0.000 0.435 55 H N 5.183 124.181 119.070 -0.119 0.000 2.771 55 H HA 0.963 5.519 4.556 0.000 0.000 0.367 55 H C -0.708 174.600 175.328 -0.033 0.000 1.172 55 H CA -0.470 55.448 56.048 -0.217 0.000 1.186 55 H CB 1.869 31.067 29.762 -0.939 0.000 1.790 55 H HN 0.756 nan 8.280 nan 0.000 0.556 56 G N -0.291 108.445 108.800 -0.106 0.000 2.871 56 G HA2 0.332 4.292 3.960 0.000 0.000 0.282 56 G HA3 0.332 4.292 3.960 0.000 0.000 0.282 56 G C -0.520 174.471 174.900 0.152 0.000 1.212 56 G CA -0.196 44.829 45.100 -0.125 0.000 0.812 56 G HN 0.639 nan 8.290 nan 0.000 0.547 57 L N -2.051 119.219 121.223 0.078 0.000 2.670 57 L HA 0.555 4.895 4.340 0.000 0.000 0.177 57 L C 0.420 177.231 176.870 -0.099 0.000 1.181 57 L CA 0.352 55.187 54.840 -0.009 0.000 0.856 57 L CB 0.454 42.522 42.059 0.016 0.000 1.205 57 L HN 0.229 nan 8.230 nan 0.000 0.506 58 K N 0.737 121.110 120.400 -0.045 0.000 3.365 58 K HA 0.317 4.637 4.320 0.000 0.000 0.187 58 K C -1.304 175.304 176.600 0.013 0.000 1.062 58 K CA -0.106 56.175 56.287 -0.010 0.000 0.882 58 K CB 0.529 33.016 32.500 -0.021 0.000 0.750 58 K HN 0.162 nan 8.250 nan 0.000 0.479 67 E N -0.236 119.948 120.200 -0.027 0.000 2.284 67 E HA 0.581 4.931 4.350 0.000 0.000 0.255 67 E C -0.884 175.687 176.600 -0.048 0.000 1.052 67 E CA -0.548 55.829 56.400 -0.038 0.000 0.904 67 E CB 1.817 31.484 29.700 -0.055 0.000 1.217 67 E HN -0.072 nan 8.360 nan 0.000 0.438 68 T N 1.300 115.828 114.554 -0.044 0.000 3.767 68 T HA 0.224 4.574 4.350 0.000 0.000 0.360 68 T C -1.313 173.371 174.700 -0.026 0.000 1.181 68 T CA -0.896 61.180 62.100 -0.040 0.000 1.110 68 T CB 0.560 69.410 68.868 -0.031 0.000 1.201 68 T HN 0.697 nan 8.240 nan 0.000 0.474 69 N N 1.508 120.193 118.700 -0.025 0.000 3.513 69 N HA 0.649 5.389 4.740 0.000 0.000 0.351 69 N C -0.499 175.005 175.510 -0.010 0.000 1.624 69 N CA -0.845 52.201 53.050 -0.006 0.000 0.712 69 N CB 0.412 38.908 38.487 0.015 0.000 2.106 69 N HN 0.323 nan 8.380 nan 0.000 0.649 79 A N 0.654 123.443 122.820 -0.051 0.000 2.565 79 A HA 0.788 5.108 4.320 0.000 0.000 0.298 79 A C -0.924 176.604 177.584 -0.093 0.000 1.062 79 A CA -0.441 51.540 52.037 -0.093 0.000 0.723 79 A CB 1.290 20.218 19.000 -0.119 0.000 1.282 79 A HN 0.047 nan 8.150 nan 0.000 0.400 80 S N 0.727 116.358 115.700 -0.116 0.000 2.638 80 S HA 0.830 5.300 4.470 0.000 0.000 0.298 80 S C -0.728 173.773 174.600 -0.165 0.000 1.111 80 S CA -0.606 57.527 58.200 -0.112 0.000 1.027 80 S CB 1.512 64.661 63.200 -0.086 0.000 1.064 80 S HN 0.858 nan 8.310 nan 0.000 0.525 81 L N 2.800 123.948 121.223 -0.125 0.000 2.482 81 L HA 0.573 4.913 4.340 0.000 0.000 0.269 81 L C -1.859 174.981 176.870 -0.050 0.000 0.967 81 L CA -0.507 54.258 54.840 -0.124 0.000 0.851 81 L CB 0.716 42.724 42.059 -0.086 0.000 1.242 81 L HN 0.648 nan 8.230 nan 0.000 0.404 82 I N 5.875 126.423 120.570 -0.036 0.000 2.354 82 I HA 0.378 4.548 4.170 0.000 0.000 0.286 82 I C 0.148 176.298 176.117 0.054 0.000 1.007 82 I CA -0.367 60.933 61.300 0.001 0.000 1.167 82 I CB 1.469 39.459 38.000 -0.015 0.000 1.320 82 I HN 0.518 nan 8.210 nan 0.000 0.458 83 I N 5.130 125.743 120.570 0.072 0.000 3.842 83 I HA 0.369 4.539 4.170 0.000 0.000 0.273 83 I C 0.852 177.020 176.117 0.086 0.000 1.348 83 I CA -1.023 60.348 61.300 0.118 0.000 0.948 83 I CB 0.713 38.786 38.000 0.121 0.000 1.534 83 I HN 0.497 nan 8.210 nan 0.000 0.656 84 R N 1.037 121.600 120.500 0.105 0.000 2.893 84 R HA 0.197 4.537 4.340 0.000 0.000 0.317 84 R C 0.373 176.839 176.300 0.277 0.000 1.239 84 R CA -0.086 56.114 56.100 0.167 0.000 1.128 84 R CB 0.210 30.565 30.300 0.092 0.000 1.377 84 R HN 0.354 nan 8.270 nan 0.000 0.583 85 K N -0.048 120.476 120.400 0.207 0.000 2.403 85 K HA 0.126 4.446 4.320 0.000 0.000 0.199 85 K C 0.240 176.664 176.600 -0.293 0.000 1.199 85 K CA 0.642 56.948 56.287 0.032 0.000 0.924 85 K CB 1.130 33.637 32.500 0.013 0.000 1.137 85 K HN 0.161 nan 8.250 nan 0.000 0.510 86 S N 0.661 116.188 115.700 -0.288 0.000 2.441 86 S HA 0.175 4.645 4.470 0.000 0.000 0.187 86 S C -0.378 174.196 174.600 -0.043 0.000 0.917 86 S CA -0.916 57.097 58.200 -0.311 0.000 1.078 86 S CB 0.125 63.246 63.200 -0.132 0.000 1.379 86 S HN 0.086 nan 8.310 nan 0.000 0.399 87 S N 1.685 117.466 115.700 0.134 0.000 2.617 87 S HA 0.801 5.271 4.470 0.000 0.000 0.269 87 S C -0.083 174.672 174.600 0.259 0.000 1.292 87 S CA -0.510 57.880 58.200 0.316 0.000 1.010 87 S CB 1.009 64.553 63.200 0.574 0.000 0.944 87 S HN 0.695 nan 8.310 nan 0.000 0.536 88 T N 2.367 117.000 114.554 0.131 0.000 2.937 88 T HA 0.383 4.733 4.350 0.000 0.000 0.297 88 T C -0.948 173.606 174.700 -0.245 0.000 0.991 88 T CA -0.567 61.524 62.100 -0.014 0.000 0.990 88 T CB 1.099 69.946 68.868 -0.035 0.000 0.991 88 T HN 0.577 nan 8.240 nan 0.000 0.440 89 L N 4.650 125.510 121.223 -0.604 0.000 2.313 89 L HA 0.538 4.878 4.340 0.000 0.000 0.282 89 L C -0.644 175.938 176.870 -0.480 0.000 1.092 89 L CA -0.475 53.871 54.840 -0.823 0.000 0.831 89 L CB -0.098 41.017 42.059 -1.574 0.000 1.159 89 L HN 0.615 nan 8.230 nan 0.000 0.442 90 I N 6.442 126.813 120.570 -0.332 0.000 2.315 90 I HA 0.226 4.396 4.170 0.000 0.000 0.291 90 I C -0.466 175.522 176.117 -0.214 0.000 1.006 90 I CA -0.313 60.846 61.300 -0.234 0.000 1.265 90 I CB 0.918 38.826 38.000 -0.153 0.000 1.387 90 I HN 0.449 nan 8.210 nan 0.000 0.475 91 L N 9.270 130.372 121.223 -0.202 0.000 2.262 91 L HA 0.332 4.672 4.340 0.000 0.000 0.288 91 L C -1.631 175.192 176.870 -0.077 0.000 1.035 91 L CA -1.244 53.517 54.840 -0.132 0.000 0.820 91 L CB 1.296 43.266 42.059 -0.149 0.000 1.204 91 L HN 0.404 nan 8.230 nan 0.000 0.424 92 P HA -0.028 nan 4.420 nan 0.000 0.215 92 P C -0.070 177.255 177.300 0.042 0.000 1.157 92 P CA 0.891 64.002 63.100 0.018 0.000 0.869 92 P CB 0.269 32.011 31.700 0.070 0.000 0.781 93 H N -0.193 118.851 119.070 -0.043 0.000 2.661 93 H HA 0.592 5.148 4.556 0.000 0.000 0.290 93 H C -0.181 175.128 175.328 -0.032 0.000 1.082 93 H CA -0.816 55.211 56.048 -0.035 0.000 1.234 93 H CB 0.001 29.747 29.762 -0.027 0.000 1.387 93 H HN 0.112 nan 8.280 nan 0.000 0.476 94 A N 3.245 126.069 122.820 0.007 0.000 2.440 94 A HA 0.476 4.796 4.320 0.000 0.000 0.251 94 A C 0.633 178.230 177.584 0.022 0.000 1.089 94 A CA 0.181 52.219 52.037 0.002 0.000 0.779 94 A CB -0.014 18.964 19.000 -0.037 0.000 1.022 94 A HN 0.741 nan 8.150 nan 0.000 0.492 95 T N -0.515 114.057 114.554 0.031 0.000 2.864 95 T HA 0.507 4.858 4.350 0.000 0.000 0.289 95 T C 0.857 175.574 174.700 0.028 0.000 1.082 95 T CA -0.844 61.273 62.100 0.028 0.000 1.009 95 T CB 0.471 69.359 68.868 0.033 0.000 1.234 95 T HN 0.205 nan 8.240 nan 0.000 0.526 96 L N 0.351 121.586 121.223 0.020 0.000 2.046 96 L HA -0.002 4.338 4.340 0.000 0.000 0.208 96 L C 2.852 179.743 176.870 0.035 0.000 1.077 96 L CA 1.733 56.585 54.840 0.020 0.000 0.747 96 L CB -1.415 40.649 42.059 0.007 0.000 0.896 96 L HN 0.764 nan 8.230 nan 0.000 0.432 97 R N -0.036 120.486 120.500 0.037 0.000 2.139 97 R HA -0.186 4.154 4.340 0.000 0.000 0.243 97 R C 1.616 177.955 176.300 0.065 0.000 1.145 97 R CA 1.418 57.544 56.100 0.044 0.000 0.976 97 R CB -0.223 30.099 30.300 0.037 0.000 0.866 97 R HN 0.380 nan 8.270 nan 0.000 0.449 98 D N -0.061 120.389 120.400 0.083 0.000 2.348 98 D HA -0.070 4.570 4.640 0.000 0.000 0.216 98 D C 0.350 176.770 176.300 0.200 0.000 0.970 98 D CA 0.911 54.998 54.000 0.145 0.000 0.889 98 D CB -0.236 40.644 40.800 0.134 0.000 0.912 98 D HN 0.270 nan 8.370 nan 0.000 0.524 99 T N -0.764 113.868 114.554 0.130 0.000 2.793 99 T HA 0.493 4.843 4.350 0.000 0.000 0.289 99 T C 0.070 174.842 174.700 0.120 0.000 0.956 99 T CA -0.345 61.836 62.100 0.135 0.000 1.177 99 T CB 0.774 69.686 68.868 0.074 0.000 0.897 99 T HN 0.102 nan 8.240 nan 0.000 0.533 100 A N 3.319 126.235 122.820 0.160 0.000 2.511 100 A HA 0.625 4.945 4.320 0.000 0.000 0.293 100 A C -0.750 176.821 177.584 -0.022 0.000 1.098 100 A CA -0.992 51.044 52.037 -0.003 0.000 0.643 100 A CB 0.874 19.760 19.000 -0.191 0.000 1.302 100 A HN 0.846 nan 8.150 nan 0.000 0.446 101 V N 1.011 120.842 119.914 -0.139 0.000 2.461 101 V HA 0.425 4.545 4.120 0.000 0.000 0.275 101 V C -1.034 174.794 176.094 -0.444 0.000 1.047 101 V CA 0.143 62.321 62.300 -0.203 0.000 0.955 101 V CB 0.212 31.903 31.823 -0.221 0.000 0.988 101 V HN 0.626 nan 8.190 nan 0.000 0.471 102 Y N 3.972 124.119 120.300 -0.256 0.000 2.377 102 Y HA 0.623 5.173 4.550 0.000 0.000 0.339 102 Y C -0.456 175.304 175.900 -0.232 0.000 1.011 102 Y CA -0.713 57.350 58.100 -0.061 0.000 1.093 102 Y CB 1.618 40.212 38.460 0.223 0.000 1.201 102 Y HN 0.538 nan 8.280 nan 0.000 0.455 103 Y N 1.504 122.015 120.300 0.352 0.000 2.341 103 Y HA 0.445 4.995 4.550 -0.000 0.000 0.338 103 Y C -0.337 175.477 175.900 -0.144 0.000 0.965 103 Y CA -1.125 57.071 58.100 0.161 0.000 1.108 103 Y CB 1.601 40.240 38.460 0.300 0.000 1.180 103 Y HN 0.616 nan 8.280 nan 0.000 0.458 104 c N 7.870 126.266 118.600 -0.341 0.000 2.239 104 c HA 0.825 5.395 4.570 0.000 0.000 0.323 104 c C -0.309 173.592 174.090 -0.316 0.000 1.205 104 c CA -0.732 55.089 56.329 -0.847 0.000 1.584 104 c CB -2.123 39.690 42.510 -1.161 0.000 2.201 104 c HN 0.758 nan 8.230 nan 0.000 0.475 105 I N 5.123 125.567 120.570 -0.210 0.000 2.608 105 I HA 0.797 4.967 4.170 0.000 0.000 0.295 105 I C -0.350 175.772 176.117 0.009 0.000 1.049 105 I CA -0.773 60.469 61.300 -0.097 0.000 1.063 105 I CB 1.955 39.843 38.000 -0.186 0.000 1.248 105 I HN 0.428 nan 8.210 nan 0.000 0.424 106 V N 1.682 121.607 119.914 0.019 0.000 2.407 106 V HA 0.533 4.653 4.120 0.000 0.000 0.278 106 V C -1.303 174.878 176.094 0.145 0.000 1.037 106 V CA -0.236 62.117 62.300 0.089 0.000 0.900 106 V CB 1.118 32.953 31.823 0.019 0.000 0.983 106 V HN 0.899 nan 8.190 nan 0.000 0.459 107 W N 4.141 125.455 121.300 0.024 0.000 2.600 107 W HA 0.766 5.426 4.660 0.000 0.000 0.325 107 W C 0.718 177.268 176.519 0.052 0.000 1.034 107 W CA -0.593 56.706 57.345 -0.076 0.000 1.226 107 W CB 2.235 31.527 29.460 -0.280 0.000 1.379 107 W HN 0.846 nan 8.180 nan 0.000 0.466 108 G N 3.220 111.708 108.800 -0.519 0.000 3.434 108 G HA2 0.438 4.398 3.960 0.000 0.000 0.258 108 G HA3 0.438 4.398 3.960 0.000 0.000 0.258 108 G C 0.430 174.886 174.900 -0.740 0.000 1.128 108 G CA 0.232 45.063 45.100 -0.447 0.000 0.792 108 G HN 1.276 nan 8.290 nan 0.000 0.539 109 G N -0.526 107.244 108.800 -1.717 0.000 2.705 109 G HA2 0.117 4.077 3.960 0.000 0.000 0.686 109 G HA3 0.117 4.077 3.960 0.000 0.000 0.686 109 G C 0.337 174.495 174.900 -1.237 0.000 1.285 109 G CA 0.027 44.058 45.100 -1.782 0.000 0.800 109 G HN 1.821 nan 8.290 nan 0.000 0.611 110 Y N -2.559 117.436 120.300 -0.508 0.000 3.074 110 Y HA -0.375 4.175 4.550 -0.000 0.000 0.485 110 Y C 0.964 176.869 175.900 0.008 0.000 1.081 110 Y CA 2.533 60.586 58.100 -0.077 0.000 2.830 110 Y CB -1.541 36.852 38.460 -0.111 0.000 0.812 110 Y HN 1.036 nan 8.280 nan 0.000 0.542 111 Q N 3.290 122.642 119.800 -0.747 0.000 2.584 111 Q HA 0.164 4.504 4.340 0.000 0.000 0.218 111 Q C 0.412 176.408 176.000 -0.007 0.000 1.079 111 Q CA 0.511 56.043 55.803 -0.451 0.000 1.008 111 Q CB 0.497 28.843 28.738 -0.654 0.000 1.267 111 Q HN 0.687 nan 8.270 nan 0.000 0.586 112 K N -1.369 119.006 120.400 -0.042 0.000 2.126 112 K HA 0.385 4.705 4.320 0.000 0.000 0.257 112 K C -0.003 176.551 176.600 -0.077 0.000 1.007 112 K CA -0.728 55.538 56.287 -0.035 0.000 0.928 112 K CB 0.615 33.084 32.500 -0.053 0.000 1.013 112 K HN 0.333 nan 8.250 nan 0.000 0.473 113 V N -0.785 118.999 119.914 -0.216 0.000 2.567 113 V HA 0.372 4.492 4.120 0.000 0.000 0.289 113 V C -0.615 175.213 176.094 -0.443 0.000 1.049 113 V CA -0.358 61.684 62.300 -0.429 0.000 0.969 113 V CB 1.339 32.665 31.823 -0.829 0.000 0.995 113 V HN 0.845 nan 8.190 nan 0.000 0.471 114 T N 6.105 120.415 114.554 -0.407 0.000 3.250 114 T HA 0.468 4.818 4.350 0.000 0.000 0.391 114 T C -0.377 174.174 174.700 -0.247 0.000 1.502 114 T CA 0.005 61.955 62.100 -0.249 0.000 1.320 114 T CB -0.566 68.229 68.868 -0.121 0.000 1.102 114 T HN 0.535 nan 8.240 nan 0.000 0.610 115 F N 1.990 121.822 119.950 -0.196 0.000 2.602 115 F HA 0.340 4.867 4.527 0.000 0.000 0.385 115 F C 1.623 177.388 175.800 -0.059 0.000 1.063 115 F CA 0.022 57.878 58.000 -0.239 0.000 1.233 115 F CB 0.316 38.972 39.000 -0.573 0.000 1.067 115 F HN 0.538 nan 8.300 nan 0.000 0.564 116 G N 1.914 110.882 108.800 0.279 0.000 2.735 116 G HA2 0.165 4.125 3.960 0.000 0.000 0.192 116 G HA3 0.165 4.125 3.960 0.000 0.000 0.192 116 G C 0.890 176.015 174.900 0.375 0.000 1.547 116 G CA 0.074 45.324 45.100 0.250 0.000 1.080 116 G HN 0.537 nan 8.290 nan 0.000 0.569 117 T N -0.687 114.022 114.554 0.258 0.000 2.901 117 T HA 0.234 4.584 4.350 0.000 0.000 0.252 117 T C 1.648 176.451 174.700 0.171 0.000 1.035 117 T CA 1.445 63.660 62.100 0.193 0.000 1.142 117 T CB -0.130 68.802 68.868 0.107 0.000 0.869 117 T HN 0.598 nan 8.240 nan 0.000 0.442 118 G N 0.506 109.295 108.800 -0.020 0.000 2.665 118 G HA2 0.348 4.308 3.960 0.000 0.000 0.204 118 G HA3 0.348 4.308 3.960 0.000 0.000 0.204 118 G C -0.516 174.380 174.900 -0.006 0.000 1.883 118 G CA -0.176 44.924 45.100 -0.001 0.000 0.734 118 G HN 0.287 nan 8.290 nan 0.000 0.811 119 T N 1.787 116.338 114.554 -0.006 0.000 2.758 119 T HA 0.543 4.893 4.350 0.000 0.000 0.285 119 T C -0.845 173.907 174.700 0.086 0.000 0.981 119 T CA -0.235 61.908 62.100 0.072 0.000 0.965 119 T CB 1.569 70.527 68.868 0.150 0.000 0.927 119 T HN 0.080 nan 8.240 nan 0.000 0.448 120 K N 2.864 123.307 120.400 0.073 0.000 2.268 120 K HA 0.438 4.758 4.320 0.000 0.000 0.276 120 K C -0.717 175.948 176.600 0.108 0.000 1.080 120 K CA -0.640 55.700 56.287 0.089 0.000 0.910 120 K CB 0.605 33.139 32.500 0.056 0.000 1.163 120 K HN 0.284 nan 8.250 nan 0.000 0.465 121 L N 3.421 124.748 121.223 0.173 0.000 2.276 121 L HA 0.266 4.606 4.340 0.000 0.000 0.286 121 L C -0.826 176.104 176.870 0.099 0.000 1.061 121 L CA 0.063 54.969 54.840 0.110 0.000 0.807 121 L CB 0.849 42.945 42.059 0.063 0.000 1.177 121 L HN 0.495 nan 8.230 nan 0.000 0.429 122 Q N 4.703 124.537 119.800 0.056 0.000 2.293 122 Q HA 0.524 4.864 4.340 0.000 0.000 0.261 122 Q C -1.121 174.895 176.000 0.027 0.000 0.960 122 Q CA -0.559 55.271 55.803 0.045 0.000 0.882 122 Q CB 2.287 31.049 28.738 0.039 0.000 1.275 122 Q HN 0.476 nan 8.270 nan 0.000 0.445 123 V N 4.383 124.312 119.914 0.024 0.000 2.378 123 V HA 0.465 4.585 4.120 0.000 0.000 0.288 123 V C -0.257 175.835 176.094 -0.002 0.000 1.016 123 V CA -0.744 61.560 62.300 0.007 0.000 0.840 123 V CB 1.404 33.233 31.823 0.011 0.000 0.994 123 V HN 0.548 nan 8.190 nan 0.000 0.431 124 I N 6.074 126.637 120.570 -0.011 0.000 2.474 124 I HA 0.600 4.770 4.170 0.000 0.000 0.294 124 I C -2.456 173.638 176.117 -0.038 0.000 1.005 124 I CA -2.770 58.517 61.300 -0.022 0.000 1.113 124 I CB 1.755 39.748 38.000 -0.011 0.000 1.289 124 I HN 0.366 nan 8.210 nan 0.000 0.436 125 P HA 0.445 nan 4.420 nan 0.000 0.278 125 P C -0.208 177.043 177.300 -0.082 0.000 1.258 125 P CA -0.489 62.568 63.100 -0.072 0.000 0.811 125 P CB 0.921 32.564 31.700 -0.094 0.000 1.063 126 I N 0.021 120.543 120.570 -0.081 0.000 3.381 126 I HA 0.124 4.294 4.170 0.000 0.000 0.275 126 I C 1.181 177.217 176.117 -0.134 0.000 1.252 126 I CA 0.637 61.884 61.300 -0.088 0.000 1.292 126 I CB -0.395 37.562 38.000 -0.071 0.000 1.396 126 I HN 0.258 nan 8.210 nan 0.000 0.637 127 Q N 1.120 120.839 119.800 -0.134 0.000 2.693 127 Q HA 0.426 4.766 4.340 0.000 0.000 0.306 127 Q C -1.328 174.578 176.000 -0.157 0.000 0.969 127 Q CA -0.909 54.782 55.803 -0.185 0.000 0.757 127 Q CB 1.845 30.489 28.738 -0.156 0.000 1.494 127 Q HN 0.579 nan 8.270 nan 0.000 0.459 128 N N 1.436 120.029 118.700 -0.178 0.000 2.648 128 N HA 0.359 5.099 4.740 0.000 0.000 0.261 128 N C -2.586 172.885 175.510 -0.066 0.000 1.138 128 N CA -1.013 51.982 53.050 -0.092 0.000 0.804 128 N CB 0.939 39.392 38.487 -0.056 0.000 1.237 128 N HN 0.259 nan 8.380 nan 0.000 0.532 129 P HA 0.440 nan 4.420 nan 0.000 0.278 129 P C -1.012 176.287 177.300 -0.003 0.000 1.258 129 P CA -0.146 62.933 63.100 -0.036 0.000 0.811 129 P CB 1.335 33.024 31.700 -0.018 0.000 1.063 130 D N -0.286 120.119 120.400 0.008 0.000 3.595 130 D HA 0.170 4.810 4.640 0.000 0.000 0.253 130 D C -2.672 173.651 176.300 0.038 0.000 1.395 130 D CA -1.030 52.984 54.000 0.024 0.000 0.820 130 D CB -0.039 40.779 40.800 0.030 0.000 1.431 130 D HN 0.108 nan 8.370 nan 0.000 0.690 131 P HA 0.394 nan 4.420 nan 0.000 0.264 131 P C -0.748 176.565 177.300 0.022 0.000 1.183 131 P CA -0.003 63.141 63.100 0.072 0.000 0.763 131 P CB 1.295 33.078 31.700 0.138 0.000 0.807 132 A N 2.596 125.383 122.820 -0.055 0.000 2.605 132 A HA 0.544 4.864 4.320 0.000 0.000 0.294 132 A C -1.506 175.819 177.584 -0.431 0.000 1.062 132 A CA -0.529 51.317 52.037 -0.318 0.000 0.682 132 A CB 1.357 20.131 19.000 -0.378 0.000 1.278 132 A HN 0.224 nan 8.150 nan 0.000 0.410 133 V N 2.526 121.981 119.914 -0.765 0.000 2.385 133 V HA 0.409 4.529 4.120 0.000 0.000 0.277 133 V C -1.235 174.629 176.094 -0.382 0.000 1.012 133 V CA -0.321 61.706 62.300 -0.455 0.000 0.832 133 V CB 0.116 31.664 31.823 -0.459 0.000 1.028 133 V HN 0.740 nan 8.190 nan 0.000 0.436 134 Y N 1.792 122.126 120.300 0.056 0.000 2.432 134 Y HA 0.609 5.159 4.550 0.000 0.000 0.322 134 Y C 0.497 176.459 175.900 0.104 0.000 1.246 134 Y CA -0.645 57.498 58.100 0.072 0.000 1.268 134 Y CB 1.019 39.535 38.460 0.094 0.000 1.276 134 Y HN 0.512 nan 8.280 nan 0.000 0.499 135 Q N 1.630 121.582 119.800 0.252 0.000 2.316 135 Q HA 0.426 4.766 4.340 0.000 0.000 0.264 135 Q C -0.721 175.374 176.000 0.158 0.000 0.987 135 Q CA -0.330 55.581 55.803 0.180 0.000 0.852 135 Q CB 1.229 30.037 28.738 0.116 0.000 1.287 135 Q HN 0.869 nan 8.270 nan 0.000 0.448 136 L N 2.656 123.966 121.223 0.146 0.000 2.334 136 L HA 0.376 4.716 4.340 0.000 0.000 0.195 136 L C 1.590 178.508 176.870 0.080 0.000 1.281 136 L CA 0.303 55.209 54.840 0.110 0.000 1.004 136 L CB 0.054 42.180 42.059 0.111 0.000 1.119 136 L HN 0.771 nan 8.230 nan 0.000 0.575 137 R N -1.998 118.547 120.500 0.075 0.000 5.702 137 R HA -0.074 4.266 4.340 0.000 0.000 0.069 137 R C 1.195 177.533 176.300 0.063 0.000 0.708 137 R CA 0.347 56.485 56.100 0.064 0.000 1.126 137 R CB -0.921 29.407 30.300 0.045 0.000 1.096 137 R HN 0.210 nan 8.270 nan 0.000 0.396 138 D N 0.220 120.646 120.400 0.044 0.000 2.087 138 D HA -0.072 4.568 4.640 0.000 0.000 0.201 138 D C 1.479 177.801 176.300 0.036 0.000 0.980 138 D CA 2.243 56.262 54.000 0.031 0.000 0.849 138 D CB -0.187 40.624 40.800 0.017 0.000 1.001 138 D HN 0.179 nan 8.370 nan 0.000 0.452 139 S N -0.738 114.983 115.700 0.036 0.000 2.395 139 S HA -0.078 4.392 4.470 0.000 0.000 0.225 139 S C 1.376 175.984 174.600 0.013 0.000 1.027 139 S CA 1.102 59.316 58.200 0.023 0.000 0.965 139 S CB -0.197 63.018 63.200 0.025 0.000 0.812 139 S HN 0.413 nan 8.310 nan 0.000 0.482 140 K N 0.928 121.338 120.400 0.016 0.000 2.570 140 K HA 0.300 4.620 4.320 0.000 0.000 0.210 140 K C 1.174 177.789 176.600 0.025 0.000 1.048 140 K CA 0.384 56.686 56.287 0.024 0.000 1.167 140 K CB 0.483 32.997 32.500 0.023 0.000 0.892 140 K HN 0.335 nan 8.250 nan 0.000 0.480 141 S N -0.406 115.307 115.700 0.022 0.000 2.438 141 S HA -0.002 4.468 4.470 0.000 0.000 0.220 141 S C 1.896 176.515 174.600 0.031 0.000 1.045 141 S CA 0.472 58.685 58.200 0.023 0.000 0.940 141 S CB -0.268 62.941 63.200 0.014 0.000 0.863 141 S HN 0.215 nan 8.310 nan 0.000 0.539 142 S N 2.993 118.711 115.700 0.031 0.000 2.422 142 S HA -0.175 4.295 4.470 0.000 0.000 0.248 142 S C 0.830 175.470 174.600 0.066 0.000 1.069 142 S CA 2.176 60.402 58.200 0.043 0.000 1.214 142 S CB -0.793 62.429 63.200 0.038 0.000 1.122 142 S HN 0.942 nan 8.310 nan 0.000 0.432 143 D N -1.380 119.068 120.400 0.079 0.000 2.666 143 D HA 0.544 5.184 4.640 0.000 0.000 0.252 143 D C 0.513 176.891 176.300 0.131 0.000 1.143 143 D CA -0.697 53.354 54.000 0.084 0.000 1.096 143 D CB 1.074 41.915 40.800 0.069 0.000 1.260 143 D HN 0.215 nan 8.370 nan 0.000 0.633 144 K N -1.088 119.404 120.400 0.155 0.000 2.889 144 K HA 0.133 4.453 4.320 0.000 0.000 0.209 144 K C -0.041 176.654 176.600 0.159 0.000 1.651 144 K CA 0.011 56.373 56.287 0.125 0.000 1.170 144 K CB 0.300 32.863 32.500 0.106 0.000 1.981 144 K HN 0.476 nan 8.250 nan 0.000 0.522 145 S N 1.312 117.142 115.700 0.216 0.000 2.549 145 S HA 0.415 4.885 4.470 0.000 0.000 0.279 145 S C -0.201 174.617 174.600 0.363 0.000 1.321 145 S CA -0.594 57.756 58.200 0.250 0.000 1.054 145 S CB 1.557 64.899 63.200 0.236 0.000 0.899 145 S HN 0.037 nan 8.310 nan 0.000 0.497 146 V N 3.177 123.276 119.914 0.310 0.000 2.498 146 V HA 0.220 4.340 4.120 0.000 0.000 0.283 146 V C -0.252 176.048 176.094 0.343 0.000 1.015 146 V CA -0.923 61.596 62.300 0.366 0.000 0.867 146 V CB 0.786 32.734 31.823 0.210 0.000 1.025 146 V HN 1.175 nan 8.190 nan 0.000 0.441 147 c N 5.336 124.192 118.600 0.426 0.000 2.601 147 c HA 0.566 5.136 4.570 0.000 0.000 0.409 147 c C 0.282 174.650 174.090 0.463 0.000 1.293 147 c CA -0.438 56.135 56.329 0.406 0.000 2.101 147 c CB 0.575 43.354 42.510 0.448 0.000 2.639 147 c HN 0.710 nan 8.230 nan 0.000 0.592 148 L N 4.436 125.902 121.223 0.404 0.000 2.384 148 L HA 0.450 4.790 4.340 0.000 0.000 0.261 148 L C -0.621 176.467 176.870 0.363 0.000 1.024 148 L CA -0.273 54.799 54.840 0.386 0.000 0.899 148 L CB -0.083 42.161 42.059 0.308 0.000 1.243 148 L HN 0.633 nan 8.230 nan 0.000 0.449 149 F N 4.209 124.226 119.950 0.112 0.000 2.506 149 F HA 0.555 5.082 4.527 -0.000 0.000 0.371 149 F C 0.342 176.279 175.800 0.228 0.000 1.078 149 F CA 0.449 58.374 58.000 -0.125 0.000 1.195 149 F CB 0.458 39.001 39.000 -0.761 0.000 1.099 149 F HN 0.587 nan 8.300 nan 0.000 0.548 150 T N 3.363 117.849 114.554 -0.112 0.000 2.762 150 T HA 0.344 4.694 4.350 0.000 0.000 0.301 150 T C -1.062 173.544 174.700 -0.157 0.000 1.299 150 T CA -0.348 61.690 62.100 -0.103 0.000 1.005 150 T CB 1.018 69.925 68.868 0.066 0.000 1.377 150 T HN 0.499 nan 8.240 nan 0.000 0.504 151 D N 0.180 120.420 120.400 -0.266 0.000 2.800 151 D HA -0.117 4.523 4.640 0.000 0.000 0.232 151 D C -0.406 175.782 176.300 -0.187 0.000 1.137 151 D CA 1.545 55.435 54.000 -0.182 0.000 0.718 151 D CB -1.976 38.830 40.800 0.009 0.000 1.084 151 D HN 0.487 nan 8.370 nan 0.000 0.432 152 F N -0.601 119.182 119.950 -0.277 0.000 2.483 152 F HA 0.547 5.074 4.527 -0.000 0.000 0.329 152 F C 0.750 176.469 175.800 -0.135 0.000 1.064 152 F CA -1.614 56.250 58.000 -0.226 0.000 0.986 152 F CB 0.775 39.569 39.000 -0.342 0.000 1.218 152 F HN -0.179 nan 8.300 nan 0.000 0.484 153 D N 0.171 120.646 120.400 0.125 0.000 2.357 153 D HA 0.028 4.668 4.640 0.000 0.000 0.242 153 D C 0.380 176.751 176.300 0.118 0.000 1.153 153 D CA -0.389 53.642 54.000 0.052 0.000 0.918 153 D CB 1.426 42.256 40.800 0.049 0.000 1.181 153 D HN 0.587 nan 8.370 nan 0.000 0.435 154 S N 0.127 115.852 115.700 0.041 0.000 2.603 154 S HA -0.084 4.386 4.470 0.000 0.000 0.229 154 S C 1.189 175.842 174.600 0.089 0.000 0.972 154 S CA 0.152 58.390 58.200 0.063 0.000 0.935 154 S CB -0.075 63.127 63.200 0.004 0.000 0.769 154 S HN 0.416 nan 8.310 nan 0.000 0.536 155 Q N 1.007 120.860 119.800 0.088 0.000 2.403 155 Q HA 0.164 4.504 4.340 0.000 0.000 0.203 155 Q C 0.126 176.185 176.000 0.098 0.000 0.932 155 Q CA 0.347 56.196 55.803 0.077 0.000 0.945 155 Q CB -0.178 28.592 28.738 0.053 0.000 1.045 155 Q HN 0.306 nan 8.270 nan 0.000 0.511 156 T N 2.148 116.795 114.554 0.155 0.000 2.837 156 T HA 0.378 4.728 4.350 0.000 0.000 0.285 156 T C -0.002 174.779 174.700 0.134 0.000 0.984 156 T CA -0.573 61.606 62.100 0.131 0.000 1.049 156 T CB 0.747 69.694 68.868 0.131 0.000 0.947 156 T HN 0.008 nan 8.240 nan 0.000 0.472 157 N N 1.768 120.513 118.700 0.076 0.000 2.399 157 N HA 0.386 5.126 4.740 0.000 0.000 0.280 157 N C -0.805 174.742 175.510 0.062 0.000 1.008 157 N CA -0.466 52.636 53.050 0.087 0.000 0.894 157 N CB 2.080 40.610 38.487 0.072 0.000 1.273 157 N HN 0.359 nan 8.380 nan 0.000 0.486 158 V N 1.152 121.129 119.914 0.105 0.000 2.732 158 V HA 0.387 4.507 4.120 0.000 0.000 0.297 158 V C 0.545 176.714 176.094 0.124 0.000 1.060 158 V CA 0.211 62.591 62.300 0.132 0.000 1.038 158 V CB 1.519 33.493 31.823 0.252 0.000 1.003 158 V HN 0.734 nan 8.190 nan 0.000 0.481 159 S N 3.120 118.889 115.700 0.116 0.000 2.753 159 S HA 0.587 5.057 4.470 0.000 0.000 0.302 159 S C -0.697 173.937 174.600 0.056 0.000 1.104 159 S CA -0.642 57.600 58.200 0.069 0.000 0.968 159 S CB 1.462 64.686 63.200 0.040 0.000 1.278 159 S HN 0.836 nan 8.310 nan 0.000 0.549 160 Q N 0.606 120.418 119.800 0.020 0.000 2.215 160 Q HA 0.458 4.798 4.340 0.000 0.000 0.256 160 Q C 1.292 177.264 176.000 -0.047 0.000 0.972 160 Q CA -0.314 55.487 55.803 -0.004 0.000 0.889 160 Q CB 1.220 29.957 28.738 -0.000 0.000 1.281 160 Q HN 0.727 nan 8.270 nan 0.000 0.456 161 S N 1.182 116.837 115.700 -0.076 0.000 2.427 161 S HA -0.297 4.173 4.470 0.000 0.000 0.261 161 S C 1.464 175.978 174.600 -0.143 0.000 1.091 161 S CA 2.459 60.574 58.200 -0.141 0.000 1.251 161 S CB -0.051 63.044 63.200 -0.175 0.000 1.160 161 S HN 0.577 nan 8.310 nan 0.000 0.436 162 K N 0.925 121.257 120.400 -0.113 0.000 2.168 162 K HA -0.048 4.272 4.320 0.000 0.000 0.201 162 K C -0.189 176.342 176.600 -0.115 0.000 1.049 162 K CA 0.644 56.875 56.287 -0.093 0.000 0.974 162 K CB -0.115 32.346 32.500 -0.065 0.000 0.792 162 K HN 0.499 nan 8.250 nan 0.000 0.463 163 D N 1.671 121.992 120.400 -0.132 0.000 2.434 163 D HA -0.086 4.554 4.640 0.000 0.000 0.252 163 D C 0.168 176.329 176.300 -0.231 0.000 1.185 163 D CA 0.212 54.121 54.000 -0.152 0.000 0.886 163 D CB 1.457 42.172 40.800 -0.142 0.000 1.148 163 D HN 0.148 nan 8.370 nan 0.000 0.483 164 S N 1.300 116.872 115.700 -0.212 0.000 2.840 164 S HA -0.031 4.439 4.470 0.000 0.000 0.235 164 S C 0.394 174.738 174.600 -0.427 0.000 0.968 164 S CA -0.475 57.556 58.200 -0.282 0.000 1.026 164 S CB -0.021 63.098 63.200 -0.136 0.000 0.788 164 S HN 0.328 nan 8.310 nan 0.000 0.487 165 D N 1.064 121.204 120.400 -0.434 0.000 2.249 165 D HA 0.098 4.738 4.640 0.000 0.000 0.205 165 D C 0.224 175.995 176.300 -0.883 0.000 0.962 165 D CA 0.478 54.168 54.000 -0.517 0.000 0.860 165 D CB 0.167 40.773 40.800 -0.323 0.000 0.955 165 D HN 0.345 nan 8.370 nan 0.000 0.505 166 V N 1.498 120.896 119.914 -0.860 0.000 2.417 166 V HA 0.211 4.331 4.120 0.000 0.000 0.291 166 V C -0.909 174.610 176.094 -0.958 0.000 1.024 166 V CA -0.798 60.904 62.300 -0.995 0.000 0.861 166 V CB 1.073 32.474 31.823 -0.703 0.000 0.985 166 V HN -0.048 nan 8.190 nan 0.000 0.436 167 Y N 5.068 124.878 120.300 -0.818 0.000 2.361 167 Y HA 0.713 5.263 4.550 0.000 0.000 0.332 167 Y C 0.232 175.821 175.900 -0.518 0.000 1.101 167 Y CA -1.150 56.485 58.100 -0.776 0.000 1.137 167 Y CB 1.246 38.871 38.460 -1.391 0.000 1.207 167 Y HN 0.384 nan 8.280 nan 0.000 0.463 168 I N 2.637 123.148 120.570 -0.098 0.000 2.529 168 I HA 0.200 4.370 4.170 0.000 0.000 0.284 168 I C -0.362 175.846 176.117 0.151 0.000 1.088 168 I CA -0.840 60.480 61.300 0.033 0.000 1.062 168 I CB 1.958 39.924 38.000 -0.056 0.000 1.218 168 I HN 0.678 nan 8.210 nan 0.000 0.442 169 T N 0.390 115.106 114.554 0.270 0.000 2.899 169 T HA 0.210 4.560 4.350 0.000 0.000 0.295 169 T C -0.002 174.837 174.700 0.233 0.000 1.033 169 T CA -0.510 61.740 62.100 0.250 0.000 1.084 169 T CB 1.680 70.716 68.868 0.281 0.000 0.979 169 T HN 0.408 nan 8.240 nan 0.000 0.532 170 D N 0.735 121.244 120.400 0.183 0.000 2.360 170 D HA 0.146 4.786 4.640 0.000 0.000 0.242 170 D C 0.478 176.901 176.300 0.206 0.000 1.184 170 D CA -0.478 53.629 54.000 0.178 0.000 0.930 170 D CB 0.716 41.592 40.800 0.126 0.000 1.161 170 D HN 0.743 nan 8.370 nan 0.000 0.447 171 K N -0.318 120.218 120.400 0.227 0.000 2.319 171 K HA 0.336 4.656 4.320 0.000 0.000 0.265 171 K C -0.256 176.426 176.600 0.137 0.000 1.000 171 K CA -0.579 55.857 56.287 0.248 0.000 0.943 171 K CB 0.423 33.122 32.500 0.330 0.000 0.950 171 K HN 0.524 nan 8.250 nan 0.000 0.485 172 C N -0.918 118.435 119.300 0.089 0.000 3.285 172 C HA 0.558 5.018 4.460 0.000 0.000 0.325 172 C C -0.927 174.049 174.990 -0.023 0.000 1.304 172 C CA -1.030 58.005 59.018 0.029 0.000 1.319 172 C CB 1.123 28.882 27.740 0.032 0.000 1.640 172 C HN 0.753 nan 8.230 nan 0.000 0.477 173 V N 4.218 124.111 119.914 -0.035 0.000 2.347 173 V HA 0.670 4.790 4.120 0.000 0.000 0.280 173 V C -0.071 176.002 176.094 -0.034 0.000 1.021 173 V CA -0.307 61.956 62.300 -0.062 0.000 0.847 173 V CB 1.138 32.920 31.823 -0.068 0.000 0.990 173 V HN 1.010 nan 8.190 nan 0.000 0.444 174 L N 3.831 125.037 121.223 -0.029 0.000 2.325 174 L HA 0.795 5.135 4.340 0.000 0.000 0.279 174 L C -0.406 176.475 176.870 0.018 0.000 1.054 174 L CA -0.256 54.584 54.840 0.001 0.000 0.804 174 L CB 1.255 43.321 42.059 0.012 0.000 1.200 174 L HN 0.440 nan 8.230 nan 0.000 0.436 175 D N 3.007 123.423 120.400 0.028 0.000 2.414 175 D HA 0.293 4.933 4.640 0.000 0.000 0.232 175 D C 0.922 177.260 176.300 0.064 0.000 1.070 175 D CA -0.519 53.508 54.000 0.045 0.000 0.839 175 D CB 1.358 42.172 40.800 0.022 0.000 1.079 175 D HN 0.612 nan 8.370 nan 0.000 0.521 176 M N 2.723 122.395 119.600 0.120 0.000 2.116 176 M HA -0.218 4.262 4.480 0.000 0.000 0.255 176 M C 1.551 177.865 176.300 0.023 0.000 1.075 176 M CA 1.712 57.055 55.300 0.072 0.000 1.087 176 M CB -0.367 32.275 32.600 0.070 0.000 1.340 176 M HN 0.544 nan 8.290 nan 0.000 0.402 177 R N -1.757 118.760 120.500 0.029 0.000 2.472 177 R HA 0.258 4.598 4.340 0.000 0.000 0.279 177 R C 1.256 177.582 176.300 0.043 0.000 0.953 177 R CA 0.231 56.363 56.100 0.053 0.000 1.088 177 R CB -0.208 30.114 30.300 0.037 0.000 1.197 177 R HN 0.034 nan 8.270 nan 0.000 0.536 178 S N 0.885 116.595 115.700 0.018 0.000 2.453 178 S HA -0.001 4.469 4.470 0.000 0.000 0.231 178 S C 1.257 175.863 174.600 0.010 0.000 1.005 178 S CA 0.744 58.948 58.200 0.006 0.000 0.949 178 S CB -0.052 63.142 63.200 -0.012 0.000 0.774 178 S HN 0.227 nan 8.310 nan 0.000 0.510 179 M N 1.790 121.399 119.600 0.016 0.000 2.247 179 M HA 0.170 4.650 4.480 0.000 0.000 0.202 179 M C 1.948 178.310 176.300 0.103 0.000 0.974 179 M CA 0.387 55.707 55.300 0.034 0.000 1.767 179 M CB -1.325 31.257 32.600 -0.031 0.000 1.059 179 M HN 0.037 nan 8.290 nan 0.000 0.855 180 D N -0.293 120.230 120.400 0.204 0.000 2.106 180 D HA -0.093 4.547 4.640 0.000 0.000 0.194 180 D C -0.489 175.893 176.300 0.136 0.000 0.988 180 D CA 1.290 55.388 54.000 0.165 0.000 0.845 180 D CB 0.295 41.186 40.800 0.151 0.000 0.990 180 D HN 0.274 nan 8.370 nan 0.000 0.448 181 F N -0.556 119.376 119.950 -0.031 0.000 2.639 181 F HA 0.360 4.887 4.527 0.000 0.000 0.320 181 F C -1.376 174.396 175.800 -0.047 0.000 1.128 181 F CA -0.846 57.130 58.000 -0.039 0.000 1.037 181 F CB 1.103 40.079 39.000 -0.040 0.000 1.288 181 F HN -0.250 nan 8.300 nan 0.000 0.463 182 K N 3.066 123.161 120.400 -0.508 0.000 2.443 182 K HA 0.806 5.126 4.320 0.000 0.000 0.251 182 K C -1.458 174.907 176.600 -0.392 0.000 0.972 182 K CA -1.239 54.885 56.287 -0.272 0.000 0.833 182 K CB 2.311 34.682 32.500 -0.215 0.000 1.317 182 K HN 0.593 nan 8.250 nan 0.000 0.441 183 S N 0.929 116.520 115.700 -0.181 0.000 2.584 183 S HA 0.271 4.741 4.470 0.000 0.000 0.280 183 S C -1.198 173.243 174.600 -0.266 0.000 1.162 183 S CA -1.046 57.030 58.200 -0.206 0.000 0.951 183 S CB 0.784 63.973 63.200 -0.019 0.000 1.108 183 S HN 0.530 nan 8.310 nan 0.000 0.464 184 N N 2.706 121.125 118.700 -0.468 0.000 2.497 184 N HA 0.395 5.135 4.740 0.000 0.000 0.268 184 N C -0.179 174.890 175.510 -0.735 0.000 1.171 184 N CA 0.282 52.950 53.050 -0.637 0.000 0.948 184 N CB 1.419 39.306 38.487 -1.000 0.000 1.069 184 N HN 0.921 nan 8.380 nan 0.000 0.460 185 S N -0.098 115.413 115.700 -0.315 0.000 2.569 185 S HA 0.863 5.333 4.470 0.000 0.000 0.280 185 S C -1.106 173.602 174.600 0.181 0.000 1.111 185 S CA -0.996 57.163 58.200 -0.068 0.000 0.887 185 S CB 2.269 65.465 63.200 -0.008 0.000 1.095 185 S HN 0.633 nan 8.310 nan 0.000 0.476 186 A N 1.580 124.602 122.820 0.337 0.000 2.455 186 A HA 0.756 5.076 4.320 0.000 0.000 0.300 186 A C -1.058 176.810 177.584 0.474 0.000 1.040 186 A CA -0.736 51.555 52.037 0.423 0.000 0.697 186 A CB 1.480 20.813 19.000 0.555 0.000 1.265 186 A HN 1.019 nan 8.150 nan 0.000 0.407 187 V N 0.844 121.016 119.914 0.430 0.000 2.630 187 V HA 0.879 4.999 4.120 0.000 0.000 0.305 187 V C 0.430 176.842 176.094 0.529 0.000 1.046 187 V CA 0.051 62.625 62.300 0.457 0.000 0.934 187 V CB 1.588 33.610 31.823 0.331 0.000 1.003 187 V HN 1.563 nan 8.190 nan 0.000 0.451 188 A N 3.690 126.846 122.820 0.560 0.000 2.520 188 A HA 0.947 5.267 4.320 0.000 0.000 0.298 188 A C -1.456 176.491 177.584 0.605 0.000 1.051 188 A CA -0.587 51.712 52.037 0.436 0.000 0.690 188 A CB 1.573 20.607 19.000 0.057 0.000 1.281 188 A HN 1.411 nan 8.150 nan 0.000 0.402 189 W N 0.883 122.251 121.300 0.113 0.000 2.988 189 W HA 0.826 5.486 4.660 0.000 0.000 0.355 189 W C -0.612 175.657 176.519 -0.417 0.000 1.233 189 W CA -0.175 57.206 57.345 0.059 0.000 1.176 189 W CB 0.757 30.309 29.460 0.152 0.000 1.477 189 W HN 1.279 nan 8.180 nan 0.000 0.582 190 S N 0.258 115.692 115.700 -0.443 0.000 2.724 190 S HA 0.416 4.886 4.470 0.000 0.000 0.278 190 S C -2.170 172.400 174.600 -0.049 0.000 1.190 190 S CA -0.754 57.093 58.200 -0.588 0.000 0.860 190 S CB 1.253 63.764 63.200 -1.148 0.000 1.206 190 S HN 0.674 nan 8.310 nan 0.000 0.507 191 N N 1.134 119.795 118.700 -0.065 0.000 2.752 191 N HA 0.471 5.211 4.740 0.000 0.000 0.260 191 N C -1.371 174.160 175.510 0.035 0.000 1.562 191 N CA -0.191 52.897 53.050 0.063 0.000 0.788 191 N CB 0.131 38.676 38.487 0.097 0.000 1.192 191 N HN 0.557 nan 8.380 nan 0.000 0.503 192 K N -0.755 119.689 120.400 0.074 0.000 2.305 192 K HA 0.455 4.775 4.320 0.000 0.000 0.268 192 K C 0.222 176.886 176.600 0.106 0.000 1.034 192 K CA -0.780 55.547 56.287 0.067 0.000 0.879 192 K CB 0.636 33.158 32.500 0.036 0.000 1.506 192 K HN -0.130 nan 8.250 nan 0.000 0.425 193 S N 0.510 116.256 115.700 0.077 0.000 2.460 193 S HA -0.102 4.368 4.470 0.000 0.000 0.226 193 S C 1.283 175.923 174.600 0.068 0.000 1.057 193 S CA 1.150 59.390 58.200 0.067 0.000 0.948 193 S CB -0.160 63.063 63.200 0.039 0.000 0.822 193 S HN 0.809 nan 8.310 nan 0.000 0.512 194 D N 1.069 121.505 120.400 0.060 0.000 2.191 194 D HA -0.217 4.423 4.640 0.000 0.000 0.190 194 D C 0.403 176.762 176.300 0.098 0.000 1.007 194 D CA 1.019 55.053 54.000 0.056 0.000 0.865 194 D CB -0.282 40.544 40.800 0.042 0.000 0.929 194 D HN 0.264 nan 8.370 nan 0.000 0.447 195 F N 0.455 120.384 119.950 -0.035 0.000 2.506 195 F HA 0.449 4.976 4.527 -0.000 0.000 0.371 195 F C 0.169 175.968 175.800 -0.002 0.000 1.078 195 F CA -0.097 57.883 58.000 -0.033 0.000 1.195 195 F CB 0.318 39.295 39.000 -0.038 0.000 1.099 195 F HN 0.117 nan 8.300 nan 0.000 0.548 196 A N 4.618 127.087 122.820 -0.584 0.000 2.569 196 A HA 0.457 4.777 4.320 0.000 0.000 0.290 196 A C 0.136 177.357 177.584 -0.604 0.000 1.136 196 A CA -0.509 51.218 52.037 -0.517 0.000 0.710 196 A CB 0.664 19.534 19.000 -0.217 0.000 1.303 196 A HN 0.822 nan 8.150 nan 0.000 0.413 197 c N 0.201 118.605 118.600 -0.327 0.000 2.481 197 c HA 0.226 4.797 4.570 0.000 0.000 0.275 197 c C 2.859 176.975 174.090 0.043 0.000 1.419 197 c CA 1.070 57.330 56.329 -0.114 0.000 1.773 197 c CB -1.431 41.103 42.510 0.039 0.000 1.862 197 c HN 0.906 nan 8.230 nan 0.000 0.530 198 A N 2.400 125.183 122.820 -0.061 0.000 2.019 198 A HA -0.155 4.165 4.320 0.000 0.000 0.219 198 A C 1.435 178.928 177.584 -0.152 0.000 1.164 198 A CA 2.009 53.954 52.037 -0.154 0.000 0.644 198 A CB -0.472 18.409 19.000 -0.199 0.000 0.805 198 A HN 0.773 nan 8.150 nan 0.000 0.449 199 N N -1.675 116.956 118.700 -0.115 0.000 2.351 199 N HA 0.473 5.213 4.740 0.000 0.000 0.254 199 N C 0.634 176.120 175.510 -0.040 0.000 1.241 199 N CA 0.547 53.549 53.050 -0.081 0.000 0.883 199 N CB 0.185 38.622 38.487 -0.083 0.000 1.202 199 N HN 0.164 nan 8.380 nan 0.000 0.512 200 A N -0.007 122.804 122.820 -0.014 0.000 1.930 200 A HA 0.214 4.534 4.320 0.000 0.000 0.215 200 A C 0.455 177.824 177.584 -0.358 0.000 1.176 200 A CA 0.596 52.569 52.037 -0.106 0.000 0.632 200 A CB -0.417 18.504 19.000 -0.133 0.000 0.819 200 A HN 0.303 nan 8.150 nan 0.000 0.445 201 F N -0.209 119.724 119.950 -0.028 0.000 2.881 201 F HA 0.260 4.787 4.527 -0.000 0.000 0.343 201 F C 0.887 176.621 175.800 -0.110 0.000 1.233 201 F CA -0.578 57.363 58.000 -0.099 0.000 1.262 201 F CB 0.246 39.097 39.000 -0.249 0.000 0.980 201 F HN 0.045 nan 8.300 nan 0.000 0.506 202 N N 0.641 119.356 118.700 0.025 0.000 2.457 202 N HA -0.093 4.647 4.740 0.000 0.000 0.180 202 N C 1.144 176.642 175.510 -0.021 0.000 1.050 202 N CA 0.540 53.582 53.050 -0.013 0.000 0.906 202 N CB -0.188 38.276 38.487 -0.040 0.000 0.968 202 N HN 0.303 nan 8.380 nan 0.000 0.445 203 N N -0.563 118.125 118.700 -0.020 0.000 2.321 203 N HA 0.075 4.815 4.740 0.000 0.000 0.242 203 N C -0.982 174.525 175.510 -0.005 0.000 1.141 203 N CA -0.178 52.860 53.050 -0.019 0.000 0.864 203 N CB 0.109 38.578 38.487 -0.030 0.000 1.100 203 N HN -0.245 nan 8.380 nan 0.000 0.510 204 S N 0.745 116.450 115.700 0.009 0.000 2.473 204 S HA 0.463 4.933 4.470 0.000 0.000 0.307 204 S C 0.262 174.845 174.600 -0.028 0.000 1.094 204 S CA -0.756 57.450 58.200 0.010 0.000 1.070 204 S CB 1.604 64.839 63.200 0.059 0.000 1.019 204 S HN 0.181 nan 8.310 nan 0.000 0.480 205 I N 3.572 124.127 120.570 -0.025 0.000 2.389 205 I HA 0.168 4.338 4.170 0.000 0.000 0.295 205 I C 0.037 176.123 176.117 -0.053 0.000 1.117 205 I CA 0.159 61.442 61.300 -0.028 0.000 1.317 205 I CB -0.116 37.879 38.000 -0.008 0.000 1.431 205 I HN 0.545 nan 8.210 nan 0.000 0.521 206 I N 8.979 129.504 120.570 -0.075 0.000 2.440 206 I HA 0.349 4.519 4.170 0.000 0.000 0.294 206 I C -1.712 174.401 176.117 -0.007 0.000 0.995 206 I CA -2.086 59.151 61.300 -0.104 0.000 1.306 206 I CB 1.570 39.472 38.000 -0.162 0.000 1.407 206 I HN 0.332 nan 8.210 nan 0.000 0.501 207 P HA -0.014 nan 4.420 nan 0.000 0.261 207 P C -0.927 176.415 177.300 0.071 0.000 1.183 207 P CA 0.255 63.394 63.100 0.066 0.000 0.761 207 P CB 0.248 32.009 31.700 0.101 0.000 0.785 208 E N 2.441 122.675 120.200 0.056 0.000 2.773 208 E HA -0.009 4.341 4.350 0.000 0.000 0.302 208 E C 0.034 176.677 176.600 0.071 0.000 1.574 208 E CA 0.137 56.571 56.400 0.056 0.000 1.775 208 E CB -0.350 29.370 29.700 0.034 0.000 1.413 208 E HN 0.493 nan 8.360 nan 0.000 0.471 209 D N -1.204 119.253 120.400 0.097 0.000 2.936 209 D HA -0.026 4.614 4.640 0.000 0.000 0.297 209 D C -0.166 176.213 176.300 0.131 0.000 1.677 209 D CA -0.324 53.738 54.000 0.103 0.000 0.821 209 D CB -0.486 40.361 40.800 0.077 0.000 1.358 209 D HN -0.180 nan 8.370 nan 0.000 0.448 210 T N 0.871 115.524 114.554 0.164 0.000 2.904 210 T HA 0.336 4.686 4.350 0.000 0.000 0.290 210 T C -0.319 174.446 174.700 0.108 0.000 1.018 210 T CA -0.249 61.913 62.100 0.104 0.000 1.075 210 T CB 0.873 69.762 68.868 0.035 0.000 0.986 210 T HN 0.107 nan 8.240 nan 0.000 0.523 211 F N 2.511 122.333 119.950 -0.212 0.000 2.427 211 F HA 0.509 5.036 4.527 -0.000 0.000 0.352 211 F C -1.062 174.460 175.800 -0.463 0.000 1.100 211 F CA -1.532 56.344 58.000 -0.207 0.000 1.191 211 F CB 0.037 38.924 39.000 -0.187 0.000 1.128 211 F HN 0.389 nan 8.300 nan 0.000 0.533 212 F N 7.012 126.526 119.950 -0.727 0.000 2.810 212 F HA 0.367 4.894 4.527 -0.000 0.000 0.373 212 F C -2.203 173.195 175.800 -0.671 0.000 1.174 212 F CA -1.444 56.210 58.000 -0.577 0.000 1.141 212 F CB 0.616 39.448 39.000 -0.280 0.000 1.420 212 F HN 0.345 nan 8.300 nan 0.000 0.518 213 P HA 0.502 nan 4.420 nan 0.000 0.287 213 P C -1.064 176.182 177.300 -0.090 0.000 1.279 213 P CA -0.787 62.117 63.100 -0.326 0.000 0.867 213 P CB 1.983 33.522 31.700 -0.267 0.000 1.127 214 S N 0.156 115.837 115.700 -0.033 0.000 2.532 214 S HA 0.430 4.900 4.470 0.000 0.000 0.256 214 S C -1.805 172.812 174.600 0.027 0.000 1.298 214 S CA -0.805 57.397 58.200 0.003 0.000 1.166 214 S CB 0.567 63.763 63.200 -0.006 0.000 1.022 214 S HN 0.254 nan 8.310 nan 0.000 0.480 215 P HA 0.052 nan 4.420 nan 0.000 0.224 215 P C 0.293 177.619 177.300 0.043 0.000 1.157 215 P CA 0.535 63.668 63.100 0.056 0.000 0.799 215 P CB -0.180 31.565 31.700 0.075 0.000 0.809 216 E N 0.000 120.223 120.200 0.038 0.000 2.725 216 E HA 0.000 4.350 4.350 0.000 0.000 0.291 216 E CA 0.000 56.419 56.400 0.032 0.000 0.976 216 E CB 0.000 29.713 29.700 0.023 0.000 0.812 216 E HN 0.000 nan 8.360 nan 0.000 0.440