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 2j6e_1_H DATA FIRST_RESID 1 DATA SEQUENCE QLQLQESGPG LVKPSETLSL TcTVSGGSIS RGSHGWIRQP PGKGLEWIGS DATA SEQUENCE IYYSGNTYFN PSLKSRVTIS VDTSKNQFSL KVTAADTAVY YcARLGPDDM DATA SEQUENCE DVWGQGTTVT VSSGSASAPT LFPLVXXXXX XXXSSVAVGc LAQDFLPDSI DATA SEQUENCE TFSWKYKNNS DISSTRGFPS VLRGGKYAAT SQVLLPSKDV MQGTDEHVVc DATA SEQUENCE KVQHPNGNKE KNVP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 2 L N 2.215 123.433 121.223 -0.008 0.000 2.329 2 L HA 0.758 5.098 4.340 -0.000 0.000 0.279 2 L C -1.428 175.445 176.870 0.004 0.000 1.014 2 L CA 0.112 54.945 54.840 -0.012 0.000 0.814 2 L CB 1.615 43.656 42.059 -0.031 0.000 1.257 2 L HN 0.500 nan 8.230 nan 0.000 0.424 3 Q N 4.286 124.090 119.800 0.007 0.000 2.418 3 Q HA 0.657 4.997 4.340 -0.000 0.000 0.282 3 Q C -1.884 174.127 176.000 0.018 0.000 1.044 3 Q CA -0.886 54.930 55.803 0.021 0.000 0.813 3 Q CB 2.695 31.445 28.738 0.021 0.000 1.428 3 Q HN 0.457 nan 8.270 nan 0.000 0.402 4 L N 1.672 122.912 121.223 0.028 0.000 2.409 4 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 4 L C -1.016 175.856 176.870 0.003 0.000 0.980 4 L CA -0.392 54.448 54.840 0.000 0.000 0.826 4 L CB 1.977 44.036 42.059 0.000 0.000 1.268 4 L HN 0.492 nan 8.230 nan 0.000 0.407 5 Q N 1.851 121.634 119.800 -0.028 0.000 2.325 5 Q HA 0.559 4.899 4.340 -0.000 0.000 0.270 5 Q C -1.051 174.944 176.000 -0.009 0.000 1.020 5 Q CA -0.484 55.318 55.803 -0.001 0.000 0.785 5 Q CB 1.474 30.212 28.738 0.001 0.000 1.259 5 Q HN 0.505 nan 8.270 nan 0.000 0.452 6 E N 1.076 121.305 120.200 0.048 0.000 2.373 6 E HA 0.595 4.944 4.350 -0.000 0.000 0.263 6 E C -0.833 175.809 176.600 0.069 0.000 1.073 6 E CA -0.106 56.365 56.400 0.118 0.000 0.894 6 E CB 1.201 31.026 29.700 0.207 0.000 1.008 6 E HN 0.481 nan 8.360 nan 0.000 0.420 7 S N 0.271 116.011 115.700 0.067 0.000 2.614 7 S HA 0.820 5.290 4.470 -0.000 0.000 0.275 7 S C -0.626 173.962 174.600 -0.021 0.000 1.161 7 S CA -0.541 57.667 58.200 0.012 0.000 0.969 7 S CB 1.793 64.994 63.200 0.001 0.000 1.059 7 S HN 0.714 nan 8.310 nan 0.000 0.482 8 G N 2.468 111.242 108.800 -0.044 0.000 2.355 8 G HA2 0.547 4.507 3.960 -0.000 0.000 0.296 8 G HA3 0.547 4.507 3.960 -0.000 0.000 0.296 8 G C -3.427 171.424 174.900 -0.082 0.000 1.507 8 G CA -0.843 44.208 45.100 -0.082 0.000 0.823 8 G HN 0.465 nan 8.290 nan 0.000 0.569 9 P HA 0.180 nan 4.420 nan 0.000 0.264 9 P C 1.164 178.414 177.300 -0.083 0.000 1.229 9 P CA 0.518 63.570 63.100 -0.080 0.000 0.780 9 P CB 0.894 32.546 31.700 -0.081 0.000 0.808 10 G N 3.324 112.082 108.800 -0.070 0.000 2.653 10 G HA2 0.006 3.966 3.960 -0.000 0.000 0.212 10 G HA3 0.006 3.966 3.960 -0.000 0.000 0.212 10 G C 0.411 175.281 174.900 -0.050 0.000 1.138 10 G CA 0.209 45.271 45.100 -0.063 0.000 0.782 10 G HN 0.458 nan 8.290 nan 0.000 0.535 11 L N -0.800 120.392 121.223 -0.052 0.000 2.424 11 L HA 0.648 4.987 4.340 -0.000 0.000 0.258 11 L C -1.278 175.563 176.870 -0.049 0.000 0.995 11 L CA -0.986 53.831 54.840 -0.039 0.000 0.821 11 L CB 3.025 45.069 42.059 -0.026 0.000 1.383 11 L HN -0.217 nan 8.230 nan 0.000 0.410 12 V N 1.691 121.581 119.914 -0.039 0.000 2.737 12 V HA 0.271 4.391 4.120 -0.000 0.000 0.298 12 V C -0.739 175.339 176.094 -0.027 0.000 1.163 12 V CA -0.992 61.281 62.300 -0.046 0.000 0.925 12 V CB 2.219 33.999 31.823 -0.072 0.000 1.037 12 V HN 0.636 nan 8.190 nan 0.000 0.433 13 K N 4.689 125.075 120.400 -0.024 0.000 2.185 13 K HA 0.482 4.802 4.320 -0.000 0.000 0.271 13 K C -2.590 174.001 176.600 -0.016 0.000 1.013 13 K CA -1.610 54.669 56.287 -0.014 0.000 0.943 13 K CB 0.764 33.256 32.500 -0.013 0.000 0.998 13 K HN 0.333 nan 8.250 nan 0.000 0.468 14 P HA -0.238 nan 4.420 nan 0.000 0.269 14 P C 0.385 177.676 177.300 -0.015 0.000 1.185 14 P CA 0.870 63.965 63.100 -0.008 0.000 0.769 14 P CB 0.462 32.161 31.700 -0.002 0.000 0.809 15 S N -0.795 114.895 115.700 -0.017 0.000 2.580 15 S HA -0.274 4.196 4.470 -0.000 0.000 0.251 15 S C 0.729 175.311 174.600 -0.030 0.000 1.281 15 S CA 1.806 59.993 58.200 -0.022 0.000 1.558 15 S CB -1.571 61.618 63.200 -0.018 0.000 1.996 15 S HN 0.647 nan 8.310 nan 0.000 0.656 16 E N 0.733 120.913 120.200 -0.033 0.000 3.056 16 E HA 0.342 4.692 4.350 -0.000 0.000 0.275 16 E C 0.507 177.074 176.600 -0.056 0.000 1.468 16 E CA 0.686 57.060 56.400 -0.042 0.000 1.219 16 E CB 0.238 29.912 29.700 -0.044 0.000 1.119 16 E HN 0.603 nan 8.360 nan 0.000 0.710 17 T N -0.483 114.030 114.554 -0.069 0.000 2.937 17 T HA 0.392 4.742 4.350 -0.000 0.000 0.297 17 T C -0.568 174.062 174.700 -0.118 0.000 0.991 17 T CA -0.943 61.103 62.100 -0.090 0.000 0.990 17 T CB 0.801 69.618 68.868 -0.085 0.000 0.991 17 T HN 0.244 nan 8.240 nan 0.000 0.440 18 L N 2.543 123.674 121.223 -0.154 0.000 2.473 18 L HA 0.695 5.035 4.340 -0.000 0.000 0.268 18 L C 0.187 176.914 176.870 -0.237 0.000 1.215 18 L CA 0.806 55.516 54.840 -0.217 0.000 0.823 18 L CB 1.207 43.079 42.059 -0.312 0.000 1.099 18 L HN 0.975 nan 8.230 nan 0.000 0.483 19 S N 4.492 120.038 115.700 -0.256 0.000 2.706 19 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 19 S C -1.111 173.334 174.600 -0.259 0.000 1.163 19 S CA -0.755 57.301 58.200 -0.240 0.000 1.042 19 S CB 0.004 63.111 63.200 -0.154 0.000 1.079 19 S HN 0.631 nan 8.310 nan 0.000 0.474 20 L N 2.807 123.818 121.223 -0.354 0.000 2.271 20 L HA 0.808 5.148 4.340 -0.000 0.000 0.265 20 L C -0.230 176.527 176.870 -0.190 0.000 1.013 20 L CA -0.911 53.741 54.840 -0.313 0.000 0.820 20 L CB 2.508 44.268 42.059 -0.498 0.000 1.352 20 L HN 0.564 nan 8.230 nan 0.000 0.443 21 T N -0.527 114.032 114.554 0.008 0.000 2.923 21 T HA 0.301 4.651 4.350 -0.000 0.000 0.311 21 T C -1.607 173.190 174.700 0.161 0.000 1.183 21 T CA -0.409 61.760 62.100 0.114 0.000 1.020 21 T CB 1.935 70.818 68.868 0.025 0.000 1.165 21 T HN 0.632 nan 8.240 nan 0.000 0.482 22 c N 2.677 121.226 118.600 -0.085 0.000 2.369 22 c HA 0.785 5.355 4.570 -0.000 0.000 0.322 22 c C -0.044 173.829 174.090 -0.362 0.000 1.258 22 c CA -0.057 56.011 56.329 -0.434 0.000 1.487 22 c CB -0.033 41.635 42.510 -1.404 0.000 2.165 22 c HN 0.948 nan 8.230 nan 0.000 0.483 23 T N 5.143 119.586 114.554 -0.184 0.000 2.794 23 T HA 0.546 4.896 4.350 -0.000 0.000 0.280 23 T C -0.387 174.277 174.700 -0.060 0.000 0.987 23 T CA -0.279 61.767 62.100 -0.090 0.000 0.993 23 T CB 1.354 70.197 68.868 -0.042 0.000 0.939 23 T HN 0.591 nan 8.240 nan 0.000 0.449 24 V N 3.519 123.425 119.914 -0.013 0.000 2.547 24 V HA 0.738 4.858 4.120 -0.000 0.000 0.299 24 V C 0.025 176.121 176.094 0.003 0.000 1.040 24 V CA -0.792 61.515 62.300 0.012 0.000 0.913 24 V CB 1.735 33.590 31.823 0.053 0.000 0.992 24 V HN 1.068 nan 8.190 nan 0.000 0.449 25 S N 1.378 117.078 115.700 -0.000 0.000 2.547 25 S HA 0.737 5.207 4.470 -0.000 0.000 0.281 25 S C 0.369 174.965 174.600 -0.007 0.000 1.118 25 S CA -0.135 58.063 58.200 -0.003 0.000 0.947 25 S CB 1.647 64.847 63.200 -0.002 0.000 1.053 25 S HN 2.146 nan 8.310 nan 0.000 0.482 26 G N 0.594 109.388 108.800 -0.011 0.000 2.182 26 G HA2 0.348 4.308 3.960 -0.000 0.000 0.248 26 G HA3 0.348 4.308 3.960 -0.000 0.000 0.248 26 G C 0.420 175.305 174.900 -0.024 0.000 1.042 26 G CA -0.049 45.042 45.100 -0.015 0.000 0.775 26 G HN 2.043 nan 8.290 nan 0.000 0.501 27 G N -1.818 106.966 108.800 -0.027 0.000 2.387 27 G HA2 0.579 4.539 3.960 -0.000 0.000 0.309 27 G HA3 0.579 4.539 3.960 -0.000 0.000 0.309 27 G C -0.766 174.112 174.900 -0.037 0.000 1.641 27 G CA 0.655 45.731 45.100 -0.041 0.000 0.904 27 G HN 1.405 nan 8.290 nan 0.000 0.661 28 S N 2.165 117.836 115.700 -0.048 0.000 2.461 28 S HA 0.380 4.849 4.470 -0.000 0.000 0.322 28 S C 1.811 176.364 174.600 -0.077 0.000 1.063 28 S CA -0.789 57.378 58.200 -0.055 0.000 1.120 28 S CB 0.158 63.317 63.200 -0.068 0.000 0.968 28 S HN 0.481 nan 8.310 nan 0.000 0.467 29 I N 3.810 124.350 120.570 -0.050 0.000 2.367 29 I HA -0.194 3.976 4.170 -0.000 0.000 0.256 29 I C 2.535 178.557 176.117 -0.158 0.000 1.132 29 I CA 1.206 62.471 61.300 -0.058 0.000 1.397 29 I CB -0.331 37.677 38.000 0.014 0.000 1.074 29 I HN 0.608 nan 8.210 nan 0.000 0.435 30 S N 0.458 116.028 115.700 -0.217 0.000 2.469 30 S HA -0.191 4.279 4.470 -0.000 0.000 0.238 30 S C 2.087 176.335 174.600 -0.587 0.000 0.998 30 S CA 1.102 59.019 58.200 -0.472 0.000 0.957 30 S CB -0.367 62.654 63.200 -0.298 0.000 0.764 30 S HN 0.417 nan 8.310 nan 0.000 0.514 31 R N 0.841 121.158 120.500 -0.303 0.000 2.127 31 R HA -0.040 4.300 4.340 -0.000 0.000 0.238 31 R C 1.288 177.484 176.300 -0.173 0.000 1.134 31 R CA 1.319 57.303 56.100 -0.193 0.000 0.975 31 R CB -0.771 29.486 30.300 -0.072 0.000 0.865 31 R HN 0.434 nan 8.270 nan 0.000 0.447 32 G N -0.094 108.595 108.800 -0.185 0.000 2.298 32 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.287 32 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.287 32 G C 0.309 175.326 174.900 0.195 0.000 1.075 32 G CA 0.559 45.700 45.100 0.069 0.000 0.960 32 G HN 0.571 nan 8.290 nan 0.000 0.502 33 S N -1.893 113.894 115.700 0.145 0.000 2.733 33 S HA 0.443 4.913 4.470 -0.000 0.000 0.247 33 S C 0.592 175.147 174.600 -0.075 0.000 1.043 33 S CA 0.390 58.656 58.200 0.109 0.000 1.066 33 S CB 0.755 64.031 63.200 0.127 0.000 1.045 33 S HN 0.722 nan 8.310 nan 0.000 0.586 34 H N -0.275 118.832 119.070 0.062 0.000 3.956 34 H HA 0.746 5.301 4.556 -0.000 0.000 0.368 34 H C 0.032 175.368 175.328 0.013 0.000 1.624 34 H CA -0.347 55.717 56.048 0.025 0.000 1.102 34 H CB 1.230 30.974 29.762 -0.031 0.000 1.471 34 H HN 0.430 nan 8.280 nan 0.000 0.741 35 G N -0.629 107.894 108.800 -0.463 0.000 2.321 35 G HA2 0.315 4.275 3.960 -0.000 0.000 0.296 35 G HA3 0.315 4.275 3.960 -0.000 0.000 0.296 35 G C -2.449 172.344 174.900 -0.179 0.000 1.287 35 G CA -0.900 44.102 45.100 -0.163 0.000 0.846 35 G HN 0.337 nan 8.290 nan 0.000 0.508 36 W N -0.540 120.866 121.300 0.176 0.000 2.785 36 W HA 0.751 5.411 4.660 -0.000 0.000 0.333 36 W C -0.775 175.812 176.519 0.113 0.000 1.062 36 W CA -0.656 56.801 57.345 0.186 0.000 1.233 36 W CB 2.161 31.754 29.460 0.221 0.000 1.413 36 W HN 0.361 nan 8.180 nan 0.000 0.489 37 I N 3.223 124.013 120.570 0.366 0.000 2.533 37 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 37 I C -0.107 176.194 176.117 0.307 0.000 1.056 37 I CA -1.274 60.196 61.300 0.282 0.000 1.057 37 I CB 1.734 39.843 38.000 0.182 0.000 1.240 37 I HN 0.417 nan 8.210 nan 0.000 0.423 38 R N 4.376 124.937 120.500 0.103 0.000 2.873 38 R HA 0.835 5.175 4.340 -0.000 0.000 0.264 38 R C -0.979 175.339 176.300 0.030 0.000 1.026 38 R CA -0.867 55.136 56.100 -0.162 0.000 1.002 38 R CB 1.961 31.841 30.300 -0.700 0.000 1.174 38 R HN 0.678 nan 8.270 nan 0.000 0.488 39 Q N 1.924 121.732 119.800 0.012 0.000 2.526 39 Q HA 0.328 4.668 4.340 -0.000 0.000 0.238 39 Q C -2.680 173.350 176.000 0.050 0.000 0.866 39 Q CA -1.989 53.874 55.803 0.099 0.000 0.801 39 Q CB 2.381 31.267 28.738 0.247 0.000 1.380 39 Q HN 0.465 nan 8.270 nan 0.000 0.446 40 P HA 0.010 nan 4.420 nan 0.000 0.261 40 P C -2.116 175.215 177.300 0.052 0.000 1.183 40 P CA -0.552 62.570 63.100 0.038 0.000 0.761 40 P CB 0.586 32.309 31.700 0.038 0.000 0.785 41 P HA -0.344 nan 4.420 nan 0.000 0.227 41 P C 1.430 178.758 177.300 0.046 0.000 1.141 41 P CA 2.536 65.669 63.100 0.054 0.000 0.964 41 P CB -0.385 31.346 31.700 0.051 0.000 0.784 42 G N -0.497 108.326 108.800 0.039 0.000 2.556 42 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 42 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 42 G C 0.712 175.633 174.900 0.035 0.000 1.258 42 G CA 0.688 45.808 45.100 0.032 0.000 0.811 42 G HN 0.181 nan 8.290 nan 0.000 0.557 43 K N 0.836 121.258 120.400 0.037 0.000 2.410 43 K HA 0.237 4.557 4.320 -0.000 0.000 0.259 43 K C 1.029 177.658 176.600 0.048 0.000 1.099 43 K CA 0.320 56.630 56.287 0.040 0.000 0.844 43 K CB -0.968 31.557 32.500 0.041 0.000 1.096 43 K HN 0.295 nan 8.250 nan 0.000 0.504 44 G N -0.550 108.281 108.800 0.052 0.000 2.736 44 G HA2 0.504 4.464 3.960 -0.000 0.000 0.229 44 G HA3 0.504 4.464 3.960 -0.000 0.000 0.229 44 G C -0.371 174.582 174.900 0.088 0.000 1.380 44 G CA -0.882 44.255 45.100 0.062 0.000 1.040 44 G HN 0.268 nan 8.290 nan 0.000 0.568 45 L N -0.057 121.228 121.223 0.104 0.000 2.436 45 L HA 0.472 4.812 4.340 -0.000 0.000 0.265 45 L C 0.207 177.171 176.870 0.157 0.000 1.168 45 L CA -0.063 54.869 54.840 0.154 0.000 0.815 45 L CB 1.109 43.279 42.059 0.184 0.000 1.109 45 L HN 0.605 nan 8.230 nan 0.000 0.462 46 E N 1.435 121.743 120.200 0.181 0.000 2.291 46 E HA 0.158 4.508 4.350 -0.000 0.000 0.276 46 E C -1.736 175.007 176.600 0.239 0.000 0.896 46 E CA -0.778 55.733 56.400 0.184 0.000 0.774 46 E CB 1.346 31.115 29.700 0.115 0.000 1.227 46 E HN 0.457 nan 8.360 nan 0.000 0.413 47 W N 6.517 127.876 121.300 0.099 0.000 2.261 47 W HA 0.362 5.022 4.660 -0.000 0.000 0.323 47 W C -0.465 176.137 176.519 0.137 0.000 1.243 47 W CA -0.167 57.240 57.345 0.104 0.000 1.210 47 W CB 0.611 30.118 29.460 0.078 0.000 1.149 47 W HN 0.692 nan 8.180 nan 0.000 0.562 48 I N 3.570 123.784 120.570 -0.593 0.000 3.393 48 I HA 0.498 4.668 4.170 -0.000 0.000 0.250 48 I C 1.218 176.762 176.117 -0.955 0.000 1.122 48 I CA 0.318 61.296 61.300 -0.537 0.000 1.484 48 I CB -0.159 37.792 38.000 -0.080 0.000 1.468 48 I HN 0.524 nan 8.210 nan 0.000 0.461 49 G N -0.401 107.979 108.800 -0.700 0.000 2.601 49 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 49 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 49 G C -1.634 173.400 174.900 0.224 0.000 1.456 49 G CA -0.281 44.654 45.100 -0.275 0.000 0.804 49 G HN -0.014 nan 8.290 nan 0.000 0.499 50 S N -0.762 115.132 115.700 0.322 0.000 2.570 50 S HA 0.808 5.277 4.470 -0.000 0.000 0.286 50 S C -0.818 173.860 174.600 0.131 0.000 1.099 50 S CA -0.600 57.738 58.200 0.230 0.000 0.913 50 S CB 1.873 65.225 63.200 0.253 0.000 1.085 50 S HN 0.944 nan 8.310 nan 0.000 0.480 51 I N 1.442 122.031 120.570 0.032 0.000 2.802 51 I HA 0.571 4.741 4.170 -0.000 0.000 0.298 51 I C -1.896 174.258 176.117 0.063 0.000 1.176 51 I CA -0.919 60.415 61.300 0.057 0.000 1.025 51 I CB 1.752 39.783 38.000 0.051 0.000 1.243 51 I HN 0.789 nan 8.210 nan 0.000 0.424 52 Y N 5.524 125.810 120.300 -0.022 0.000 2.419 52 Y HA 0.219 4.769 4.550 -0.000 0.000 0.328 52 Y C 0.673 176.550 175.900 -0.039 0.000 1.162 52 Y CA -0.248 57.826 58.100 -0.043 0.000 1.174 52 Y CB 1.155 39.567 38.460 -0.080 0.000 1.228 52 Y HN 0.640 nan 8.280 nan 0.000 0.473 53 Y N 0.913 120.946 120.300 -0.445 0.000 2.241 53 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 53 Y C 1.942 177.817 175.900 -0.043 0.000 1.166 53 Y CA 1.465 59.422 58.100 -0.238 0.000 1.203 53 Y CB -0.819 37.447 38.460 -0.323 0.000 0.977 53 Y HN 0.463 nan 8.280 nan 0.000 0.529 54 S N -0.635 114.705 115.700 -0.600 0.000 2.607 54 S HA 0.369 4.839 4.470 -0.000 0.000 0.224 54 S C 1.623 176.197 174.600 -0.044 0.000 0.969 54 S CA 0.511 58.528 58.200 -0.305 0.000 0.927 54 S CB -0.393 62.622 63.200 -0.309 0.000 0.772 54 S HN 1.095 nan 8.310 nan 0.000 0.533 55 G N 2.097 110.908 108.800 0.017 0.000 2.659 55 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.202 55 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.202 55 G C -0.002 174.917 174.900 0.031 0.000 1.186 55 G CA -0.212 44.911 45.100 0.040 0.000 0.783 55 G HN 0.726 nan 8.290 nan 0.000 0.521 56 N N 2.413 121.118 118.700 0.008 0.000 2.132 56 N HA 0.238 4.978 4.740 -0.000 0.000 0.280 56 N C 0.270 175.765 175.510 -0.025 0.000 1.318 56 N CA 1.455 54.477 53.050 -0.046 0.000 0.822 56 N CB 0.169 38.623 38.487 -0.056 0.000 1.058 56 N HN 0.749 nan 8.380 nan 0.000 0.489 57 T N 1.299 115.732 114.554 -0.201 0.000 2.916 57 T HA 0.443 4.793 4.350 -0.000 0.000 0.292 57 T C -1.155 173.183 174.700 -0.602 0.000 1.055 57 T CA -0.730 61.208 62.100 -0.270 0.000 1.009 57 T CB 1.172 69.795 68.868 -0.409 0.000 1.118 57 T HN 0.330 nan 8.240 nan 0.000 0.497 58 Y N 0.359 120.404 120.300 -0.426 0.000 2.350 58 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 58 Y C -0.511 175.212 175.900 -0.296 0.000 0.961 58 Y CA -1.573 56.385 58.100 -0.237 0.000 1.100 58 Y CB 1.384 39.906 38.460 0.104 0.000 1.179 58 Y HN 0.667 nan 8.280 nan 0.000 0.454 59 F N 1.027 121.075 119.950 0.163 0.000 2.509 59 F HA 0.389 4.916 4.527 -0.000 0.000 0.334 59 F C 0.403 176.100 175.800 -0.172 0.000 1.060 59 F CA -1.225 56.714 58.000 -0.101 0.000 0.997 59 F CB 1.054 40.010 39.000 -0.072 0.000 1.271 59 F HN 0.376 nan 8.300 nan 0.000 0.488 60 N N 3.056 121.647 118.700 -0.182 0.000 2.420 60 N HA 0.182 4.922 4.740 -0.000 0.000 0.249 60 N C -1.729 173.823 175.510 0.070 0.000 1.033 60 N CA -2.418 50.583 53.050 -0.083 0.000 0.944 60 N CB 1.260 39.603 38.487 -0.240 0.000 1.113 60 N HN 0.182 nan 8.380 nan 0.000 0.502 61 P HA -0.242 nan 4.420 nan 0.000 0.218 61 P C 1.179 178.516 177.300 0.062 0.000 1.150 61 P CA 1.344 64.508 63.100 0.107 0.000 0.841 61 P CB 0.159 31.933 31.700 0.124 0.000 0.784 62 S N 0.240 115.979 115.700 0.065 0.000 2.419 62 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 62 S C 1.418 176.024 174.600 0.010 0.000 1.019 62 S CA 1.543 59.769 58.200 0.042 0.000 0.982 62 S CB -1.141 62.092 63.200 0.055 0.000 0.789 62 S HN 0.253 nan 8.310 nan 0.000 0.490 63 L N -1.835 119.380 121.223 -0.014 0.000 3.556 63 L HA 0.506 4.846 4.340 -0.000 0.000 0.346 63 L C 0.937 177.738 176.870 -0.115 0.000 1.340 63 L CA -0.595 54.214 54.840 -0.052 0.000 0.962 63 L CB -0.418 41.614 42.059 -0.046 0.000 1.384 63 L HN 0.121 nan 8.230 nan 0.000 0.615 64 K N 0.231 120.565 120.400 -0.110 0.000 2.097 64 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 64 K C 1.789 178.213 176.600 -0.294 0.000 1.049 64 K CA 1.623 57.763 56.287 -0.244 0.000 0.933 64 K CB -0.623 31.836 32.500 -0.067 0.000 0.717 64 K HN 0.486 nan 8.250 nan 0.000 0.442 65 S N 1.811 117.417 115.700 -0.156 0.000 2.440 65 S HA -0.168 4.302 4.470 -0.000 0.000 0.240 65 S C 1.549 176.059 174.600 -0.150 0.000 1.014 65 S CA 1.044 59.166 58.200 -0.130 0.000 0.980 65 S CB -0.514 62.642 63.200 -0.073 0.000 0.775 65 S HN 0.595 nan 8.310 nan 0.000 0.499 66 R N 0.015 120.413 120.500 -0.171 0.000 2.629 66 R HA 0.613 4.953 4.340 -0.000 0.000 0.408 66 R C -0.368 175.814 176.300 -0.196 0.000 1.057 66 R CA -0.285 55.722 56.100 -0.154 0.000 1.119 66 R CB 0.236 30.474 30.300 -0.103 0.000 1.403 66 R HN 0.302 nan 8.270 nan 0.000 0.576 67 V N 0.306 120.034 119.914 -0.310 0.000 2.960 67 V HA 0.660 4.780 4.120 -0.000 0.000 0.315 67 V C -1.271 174.575 176.094 -0.414 0.000 1.087 67 V CA -0.337 61.760 62.300 -0.338 0.000 0.982 67 V CB 2.476 34.087 31.823 -0.355 0.000 1.039 67 V HN 0.256 nan 8.190 nan 0.000 0.437 68 T N 6.719 121.138 114.554 -0.225 0.000 3.109 68 T HA 0.584 4.934 4.350 -0.000 0.000 0.311 68 T C -0.932 173.818 174.700 0.083 0.000 1.011 68 T CA -0.105 61.946 62.100 -0.082 0.000 1.026 68 T CB 0.845 69.673 68.868 -0.068 0.000 1.047 68 T HN 0.575 nan 8.240 nan 0.000 0.448 69 I N 2.136 122.880 120.570 0.291 0.000 2.569 69 I HA 0.742 4.912 4.170 -0.000 0.000 0.296 69 I C -0.147 176.139 176.117 0.282 0.000 1.028 69 I CA -0.735 60.767 61.300 0.337 0.000 1.082 69 I CB 2.284 40.567 38.000 0.471 0.000 1.264 69 I HN 0.538 nan 8.210 nan 0.000 0.429 70 S N 3.235 119.108 115.700 0.289 0.000 2.570 70 S HA 0.686 5.156 4.470 -0.000 0.000 0.270 70 S C -0.865 173.902 174.600 0.279 0.000 1.149 70 S CA -0.789 57.549 58.200 0.229 0.000 0.837 70 S CB 2.549 65.846 63.200 0.162 0.000 1.124 70 S HN 0.498 nan 8.310 nan 0.000 0.465 71 V N -0.851 119.194 119.914 0.218 0.000 2.914 71 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 71 V C -1.452 174.739 176.094 0.162 0.000 1.084 71 V CA -0.859 61.578 62.300 0.229 0.000 0.963 71 V CB 1.936 33.877 31.823 0.196 0.000 1.025 71 V HN 0.884 nan 8.190 nan 0.000 0.432 72 D N 1.117 121.607 120.400 0.149 0.000 2.473 72 D HA 0.474 5.114 4.640 -0.000 0.000 0.253 72 D C 0.878 177.233 176.300 0.092 0.000 1.233 72 D CA -0.057 54.006 54.000 0.105 0.000 0.908 72 D CB 2.189 43.039 40.800 0.084 0.000 1.170 72 D HN 0.650 nan 8.370 nan 0.000 0.558 73 T N 0.914 115.519 114.554 0.084 0.000 2.746 73 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 73 T C 1.998 176.717 174.700 0.031 0.000 1.039 73 T CA 1.702 63.834 62.100 0.053 0.000 1.142 73 T CB -0.219 68.676 68.868 0.046 0.000 0.866 73 T HN 0.545 nan 8.240 nan 0.000 0.444 74 S N 2.418 118.138 115.700 0.034 0.000 2.368 74 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 74 S C 1.776 176.388 174.600 0.020 0.000 1.044 74 S CA 1.180 59.393 58.200 0.023 0.000 1.062 74 S CB -0.415 62.801 63.200 0.025 0.000 0.931 74 S HN 0.517 nan 8.310 nan 0.000 0.440 75 K N 1.416 121.833 120.400 0.029 0.000 2.444 75 K HA 0.168 4.488 4.320 -0.000 0.000 0.193 75 K C 0.261 176.877 176.600 0.027 0.000 1.024 75 K CA 0.112 56.413 56.287 0.024 0.000 1.077 75 K CB -0.228 32.288 32.500 0.026 0.000 0.833 75 K HN 0.446 nan 8.250 nan 0.000 0.517 76 N N 2.546 121.268 118.700 0.036 0.000 2.671 76 N HA -0.203 4.537 4.740 -0.000 0.000 0.261 76 N C -1.397 174.152 175.510 0.065 0.000 1.053 76 N CA 1.036 54.112 53.050 0.044 0.000 0.732 76 N CB -0.745 37.754 38.487 0.019 0.000 0.887 76 N HN 0.571 nan 8.380 nan 0.000 0.546 77 Q N -0.205 119.656 119.800 0.102 0.000 2.527 77 Q HA 0.594 4.934 4.340 -0.000 0.000 0.280 77 Q C -1.146 174.981 176.000 0.212 0.000 0.977 77 Q CA -1.051 54.808 55.803 0.094 0.000 0.837 77 Q CB 0.903 29.645 28.738 0.007 0.000 1.454 77 Q HN 0.137 nan 8.270 nan 0.000 0.387 78 F N -0.555 119.459 119.950 0.106 0.000 2.618 78 F HA 0.929 5.456 4.527 -0.000 0.000 0.332 78 F C -0.582 175.436 175.800 0.362 0.000 1.061 78 F CA -0.678 57.434 58.000 0.186 0.000 0.974 78 F CB 1.866 40.956 39.000 0.149 0.000 1.310 78 F HN 0.842 nan 8.300 nan 0.000 0.491 79 S N 0.997 117.044 115.700 0.578 0.000 2.638 79 S HA 0.832 5.302 4.470 -0.000 0.000 0.274 79 S C -1.855 172.902 174.600 0.262 0.000 1.157 79 S CA -0.771 57.681 58.200 0.420 0.000 0.826 79 S CB 1.928 65.222 63.200 0.156 0.000 1.139 79 S HN 1.118 nan 8.310 nan 0.000 0.474 80 L N 0.108 121.148 121.223 -0.305 0.000 2.354 80 L HA 0.810 5.150 4.340 -0.000 0.000 0.264 80 L C -1.331 175.319 176.870 -0.366 0.000 1.008 80 L CA -0.315 54.200 54.840 -0.541 0.000 0.819 80 L CB 1.820 43.053 42.059 -1.376 0.000 1.339 80 L HN 0.921 nan 8.230 nan 0.000 0.420 81 K N 3.083 123.325 120.400 -0.264 0.000 2.502 81 K HA 0.865 5.185 4.320 -0.000 0.000 0.257 81 K C -1.958 174.523 176.600 -0.199 0.000 0.938 81 K CA -0.805 55.355 56.287 -0.212 0.000 0.819 81 K CB 2.847 35.266 32.500 -0.136 0.000 1.333 81 K HN 0.566 nan 8.250 nan 0.000 0.434 82 V N -1.640 118.252 119.914 -0.037 0.000 2.963 82 V HA 0.436 4.556 4.120 -0.000 0.000 0.272 82 V C -0.471 175.617 176.094 -0.010 0.000 1.559 82 V CA -1.030 61.256 62.300 -0.024 0.000 0.959 82 V CB 0.805 32.606 31.823 -0.036 0.000 1.202 82 V HN 1.000 nan 8.190 nan 0.000 0.447 83 T N 0.555 115.112 114.554 0.004 0.000 2.644 83 T HA 0.871 5.220 4.350 -0.000 0.000 0.253 83 T C 1.243 175.957 174.700 0.023 0.000 0.910 83 T CA 0.110 62.217 62.100 0.010 0.000 1.066 83 T CB 1.625 70.499 68.868 0.010 0.000 1.484 83 T HN 1.835 nan 8.240 nan 0.000 0.560 84 A N -0.079 122.757 122.820 0.026 0.000 2.016 84 A HA 0.453 4.773 4.320 -0.000 0.000 0.217 84 A C 2.505 180.115 177.584 0.043 0.000 1.162 84 A CA 1.476 53.534 52.037 0.035 0.000 0.662 84 A CB -1.510 17.509 19.000 0.031 0.000 0.812 84 A HN 1.134 nan 8.150 nan 0.000 0.450 85 A N 0.787 123.630 122.820 0.038 0.000 1.845 85 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 85 A C 1.307 178.927 177.584 0.060 0.000 1.195 85 A CA 1.481 53.543 52.037 0.042 0.000 0.616 85 A CB -0.705 18.316 19.000 0.034 0.000 0.832 85 A HN 0.464 nan 8.150 nan 0.000 0.443 86 D N 1.000 121.441 120.400 0.069 0.000 2.423 86 D HA -0.024 4.615 4.640 -0.000 0.000 0.263 86 D C -0.399 176.003 176.300 0.171 0.000 1.255 86 D CA 0.744 54.816 54.000 0.120 0.000 0.965 86 D CB -0.652 40.203 40.800 0.091 0.000 0.933 86 D HN 0.247 nan 8.370 nan 0.000 0.507 87 T N 0.797 115.428 114.554 0.127 0.000 2.853 87 T HA 0.581 4.931 4.350 -0.000 0.000 0.317 87 T C 0.188 174.966 174.700 0.129 0.000 1.059 87 T CA -0.529 61.654 62.100 0.139 0.000 0.954 87 T CB 1.555 70.479 68.868 0.095 0.000 0.994 87 T HN 0.192 nan 8.240 nan 0.000 0.479 88 A N 2.792 125.725 122.820 0.187 0.000 2.573 88 A HA 0.762 5.082 4.320 -0.000 0.000 0.310 88 A C -1.371 176.263 177.584 0.084 0.000 1.142 88 A CA -0.750 51.327 52.037 0.067 0.000 0.620 88 A CB 0.588 19.548 19.000 -0.067 0.000 1.382 88 A HN 0.491 nan 8.150 nan 0.000 0.545 89 V N 0.756 120.641 119.914 -0.048 0.000 2.407 89 V HA 0.433 4.553 4.120 -0.000 0.000 0.278 89 V C -1.274 174.655 176.094 -0.276 0.000 1.037 89 V CA -0.094 62.134 62.300 -0.120 0.000 0.900 89 V CB 0.421 32.093 31.823 -0.251 0.000 0.983 89 V HN 0.589 nan 8.190 nan 0.000 0.459 90 Y N 4.599 124.811 120.300 -0.147 0.000 2.385 90 Y HA 0.553 5.103 4.550 -0.000 0.000 0.341 90 Y C -0.147 175.820 175.900 0.113 0.000 0.965 90 Y CA -0.664 57.467 58.100 0.052 0.000 1.180 90 Y CB 0.678 39.187 38.460 0.082 0.000 1.139 90 Y HN 0.544 nan 8.280 nan 0.000 0.502 91 Y N 1.745 122.282 120.300 0.396 0.000 2.387 91 Y HA 0.543 5.093 4.550 -0.000 0.000 0.330 91 Y C 0.248 176.267 175.900 0.197 0.000 1.133 91 Y CA -1.261 57.033 58.100 0.324 0.000 1.152 91 Y CB 1.191 39.880 38.460 0.382 0.000 1.215 91 Y HN 0.615 nan 8.280 nan 0.000 0.466 92 c N 0.842 119.505 118.600 0.104 0.000 2.369 92 c HA 1.004 5.574 4.570 -0.000 0.000 0.322 92 c C -0.157 173.834 174.090 -0.166 0.000 1.258 92 c CA -0.713 55.410 56.329 -0.342 0.000 1.487 92 c CB -0.283 41.618 42.510 -1.015 0.000 2.165 92 c HN 1.014 nan 8.230 nan 0.000 0.483 93 A N 3.785 126.439 122.820 -0.277 0.000 2.485 93 A HA 0.919 5.239 4.320 -0.000 0.000 0.292 93 A C -0.666 176.761 177.584 -0.261 0.000 1.147 93 A CA -0.861 50.967 52.037 -0.348 0.000 0.750 93 A CB 1.290 19.720 19.000 -0.951 0.000 1.331 93 A HN 1.026 nan 8.150 nan 0.000 0.419 94 R N 0.690 121.071 120.500 -0.199 0.000 2.486 94 R HA 0.492 4.832 4.340 -0.000 0.000 0.286 94 R C -1.008 175.212 176.300 -0.134 0.000 0.999 94 R CA -0.680 55.326 56.100 -0.156 0.000 0.993 94 R CB 0.541 30.763 30.300 -0.130 0.000 1.084 94 R HN 0.606 nan 8.270 nan 0.000 0.487 95 L N 3.989 125.165 121.223 -0.078 0.000 2.360 95 L HA 0.201 4.540 4.340 -0.000 0.000 0.276 95 L C 1.110 178.004 176.870 0.041 0.000 1.121 95 L CA 0.811 55.620 54.840 -0.053 0.000 0.845 95 L CB 0.119 42.132 42.059 -0.075 0.000 1.143 95 L HN 0.986 nan 8.230 nan 0.000 0.452 96 G N 6.234 115.040 108.800 0.010 0.000 3.372 96 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.871 96 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.871 96 G C -1.506 173.456 174.900 0.103 0.000 1.545 96 G CA -0.285 44.838 45.100 0.039 0.000 1.160 96 G HN 0.637 nan 8.290 nan 0.000 0.555 97 P HA 0.005 nan 4.420 nan 0.000 0.221 97 P C 0.277 177.672 177.300 0.157 0.000 1.150 97 P CA 1.018 64.194 63.100 0.127 0.000 0.800 97 P CB 0.164 31.905 31.700 0.068 0.000 0.787 98 D N 1.374 121.802 120.400 0.046 0.000 2.304 98 D HA 0.050 4.690 4.640 -0.000 0.000 0.247 98 D C -0.056 176.130 176.300 -0.191 0.000 1.089 98 D CA -0.136 53.843 54.000 -0.035 0.000 0.910 98 D CB 0.545 41.316 40.800 -0.047 0.000 1.199 98 D HN -0.074 nan 8.370 nan 0.000 0.426 99 D N 1.547 121.787 120.400 -0.266 0.000 2.821 99 D HA -0.026 4.614 4.640 -0.000 0.000 0.224 99 D C 0.110 176.245 176.300 -0.275 0.000 1.071 99 D CA 0.384 54.128 54.000 -0.427 0.000 1.182 99 D CB -0.345 40.324 40.800 -0.218 0.000 1.161 99 D HN 0.120 nan 8.370 nan 0.000 0.449 100 M N 0.703 120.329 119.600 0.043 0.000 2.063 100 M HA 0.196 4.676 4.480 -0.000 0.000 0.348 100 M C 0.649 177.082 176.300 0.222 0.000 1.180 100 M CA -0.648 54.641 55.300 -0.017 0.000 1.059 100 M CB 1.198 33.547 32.600 -0.418 0.000 1.544 100 M HN -0.125 nan 8.290 nan 0.000 0.447 101 D N 2.269 122.746 120.400 0.128 0.000 2.240 101 D HA 0.045 4.685 4.640 -0.000 0.000 0.206 101 D C 0.160 176.596 176.300 0.227 0.000 0.963 101 D CA 0.527 54.628 54.000 0.168 0.000 0.863 101 D CB 0.295 41.147 40.800 0.086 0.000 0.973 101 D HN 0.359 nan 8.370 nan 0.000 0.501 102 V N 0.846 120.870 119.914 0.183 0.000 2.483 102 V HA 0.354 4.474 4.120 -0.000 0.000 0.297 102 V C -1.175 175.056 176.094 0.229 0.000 1.027 102 V CA -0.992 61.432 62.300 0.207 0.000 0.855 102 V CB 1.397 33.259 31.823 0.065 0.000 0.995 102 V HN 0.036 nan 8.190 nan 0.000 0.424 103 W N 2.139 123.436 121.300 -0.005 0.000 2.578 103 W HA 0.765 5.425 4.660 -0.000 0.000 0.346 103 W C 0.786 177.340 176.519 0.059 0.000 1.075 103 W CA -0.579 56.778 57.345 0.019 0.000 1.233 103 W CB 1.299 30.743 29.460 -0.027 0.000 1.358 103 W HN 0.736 nan 8.180 nan 0.000 0.574 104 G N 0.658 109.658 108.800 0.333 0.000 2.580 104 G HA2 0.069 4.029 3.960 -0.000 0.000 0.278 104 G HA3 0.069 4.029 3.960 -0.000 0.000 0.278 104 G C 0.578 175.671 174.900 0.322 0.000 1.212 104 G CA -0.351 44.894 45.100 0.243 0.000 0.939 104 G HN 0.527 nan 8.290 nan 0.000 0.513 105 Q N -0.216 119.711 119.800 0.211 0.000 2.135 105 Q HA 0.050 4.390 4.340 -0.000 0.000 0.204 105 Q C 1.062 177.200 176.000 0.230 0.000 0.981 105 Q CA 1.740 57.656 55.803 0.188 0.000 0.856 105 Q CB -0.426 28.377 28.738 0.107 0.000 0.902 105 Q HN 1.298 nan 8.270 nan 0.000 0.425 106 G N -1.349 107.559 108.800 0.179 0.000 2.459 106 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.685 106 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.685 106 G C -1.091 173.777 174.900 -0.052 0.000 1.303 106 G CA -0.277 44.782 45.100 -0.068 0.000 0.907 106 G HN 0.141 nan 8.290 nan 0.000 0.632 107 T N 1.003 115.489 114.554 -0.113 0.000 3.295 107 T HA 0.616 4.966 4.350 -0.000 0.000 0.331 107 T C 0.016 174.730 174.700 0.023 0.000 1.142 107 T CA -0.003 62.094 62.100 -0.004 0.000 1.078 107 T CB 1.592 70.498 68.868 0.063 0.000 1.150 107 T HN 0.883 nan 8.240 nan 0.000 0.465 108 T N 2.145 116.712 114.554 0.022 0.000 2.913 108 T HA 0.634 4.984 4.350 -0.000 0.000 0.287 108 T C -0.327 174.415 174.700 0.070 0.000 1.008 108 T CA -0.554 61.582 62.100 0.061 0.000 1.067 108 T CB 1.120 70.019 68.868 0.052 0.000 0.996 108 T HN 0.380 nan 8.240 nan 0.000 0.513 109 V N 3.119 123.103 119.914 0.117 0.000 2.555 109 V HA 0.294 4.414 4.120 -0.000 0.000 0.283 109 V C -0.132 176.013 176.094 0.084 0.000 1.020 109 V CA -0.970 61.364 62.300 0.056 0.000 0.883 109 V CB 1.751 33.544 31.823 -0.049 0.000 1.030 109 V HN 1.141 nan 8.190 nan 0.000 0.448 110 T N 1.544 116.130 114.554 0.054 0.000 2.767 110 T HA 0.495 4.845 4.350 -0.000 0.000 0.288 110 T C 0.123 174.846 174.700 0.039 0.000 0.963 110 T CA -0.621 61.521 62.100 0.069 0.000 1.019 110 T CB 1.517 70.438 68.868 0.089 0.000 0.923 110 T HN 0.659 nan 8.240 nan 0.000 0.468 111 V N 1.341 121.282 119.914 0.044 0.000 2.223 111 V HA 0.448 4.568 4.120 -0.000 0.000 0.249 111 V C 0.656 176.768 176.094 0.030 0.000 1.233 111 V CA -0.705 61.610 62.300 0.024 0.000 1.131 111 V CB -0.736 31.102 31.823 0.024 0.000 1.298 111 V HN 0.925 nan 8.190 nan 0.000 0.498 112 S N 3.524 119.239 115.700 0.025 0.000 2.646 112 S HA 0.602 5.072 4.470 -0.000 0.000 0.273 112 S C 1.244 175.855 174.600 0.018 0.000 1.168 112 S CA 0.196 58.414 58.200 0.030 0.000 1.013 112 S CB 1.533 64.749 63.200 0.026 0.000 1.098 112 S HN 1.377 nan 8.310 nan 0.000 0.544 113 S N -1.556 114.155 115.700 0.019 0.000 2.700 113 S HA 0.254 4.724 4.470 -0.000 0.000 0.272 113 S C 1.184 175.790 174.600 0.010 0.000 1.052 113 S CA 0.262 58.469 58.200 0.011 0.000 1.317 113 S CB -0.109 63.099 63.200 0.013 0.000 1.212 113 S HN 0.768 nan 8.310 nan 0.000 0.675 114 G N 0.999 109.807 108.800 0.013 0.000 2.887 114 G HA2 0.461 4.421 3.960 -0.000 0.000 0.211 114 G HA3 0.461 4.421 3.960 -0.000 0.000 0.211 114 G C 0.183 175.087 174.900 0.007 0.000 1.152 114 G CA 0.397 45.504 45.100 0.011 0.000 0.769 114 G HN 1.196 nan 8.290 nan 0.000 0.541 115 S N -2.190 113.513 115.700 0.006 0.000 3.114 115 S HA 0.165 4.635 4.470 -0.000 0.000 0.851 115 S C 0.489 175.095 174.600 0.009 0.000 1.015 115 S CA 0.055 58.257 58.200 0.004 0.000 1.274 115 S CB -1.177 62.024 63.200 0.002 0.000 0.901 115 S HN 1.746 nan 8.310 nan 0.000 0.248 116 A N 3.079 125.908 122.820 0.015 0.000 2.407 116 A HA 0.688 5.008 4.320 -0.000 0.000 0.257 116 A C 0.702 178.304 177.584 0.030 0.000 1.131 116 A CA 0.761 52.819 52.037 0.036 0.000 0.803 116 A CB -0.216 18.816 19.000 0.055 0.000 1.083 116 A HN 2.483 nan 8.150 nan 0.000 0.512 117 S N -2.134 113.590 115.700 0.040 0.000 2.658 117 S HA 0.564 5.034 4.470 -0.000 0.000 0.312 117 S C -0.481 174.078 174.600 -0.068 0.000 1.006 117 S CA -0.286 57.914 58.200 -0.000 0.000 0.855 117 S CB 0.096 63.300 63.200 0.007 0.000 1.053 117 S HN 2.262 nan 8.310 nan 0.000 0.455 118 A N 3.111 125.853 122.820 -0.131 0.000 2.346 118 A HA 0.839 5.159 4.320 -0.000 0.000 0.255 118 A C -2.203 175.304 177.584 -0.130 0.000 1.113 118 A CA -1.052 50.819 52.037 -0.277 0.000 0.798 118 A CB -0.625 18.270 19.000 -0.176 0.000 1.073 118 A HN 0.717 nan 8.150 nan 0.000 0.502 119 P HA 0.431 nan 4.420 nan 0.000 0.286 119 P C -0.938 176.396 177.300 0.055 0.000 1.292 119 P CA -0.149 63.036 63.100 0.141 0.000 0.842 119 P CB 1.476 33.311 31.700 0.225 0.000 1.207 120 T N -1.746 112.875 114.554 0.113 0.000 3.008 120 T HA 0.521 4.871 4.350 -0.000 0.000 0.328 120 T C -0.080 174.610 174.700 -0.017 0.000 1.020 120 T CA -0.673 61.428 62.100 0.002 0.000 1.043 120 T CB -0.412 68.506 68.868 0.083 0.000 1.010 120 T HN 0.109 nan 8.240 nan 0.000 0.466 121 L N 2.966 124.076 121.223 -0.189 0.000 2.453 121 L HA 0.659 4.999 4.340 -0.000 0.000 0.261 121 L C -0.638 175.946 176.870 -0.477 0.000 1.179 121 L CA -0.778 53.969 54.840 -0.156 0.000 0.813 121 L CB 0.573 42.527 42.059 -0.175 0.000 1.110 121 L HN 0.615 nan 8.230 nan 0.000 0.466 122 F N 1.455 121.417 119.950 0.019 0.000 2.730 122 F HA 0.283 4.810 4.527 -0.000 0.000 0.335 122 F C -2.120 173.703 175.800 0.038 0.000 1.212 122 F CA -1.837 56.176 58.000 0.022 0.000 1.016 122 F CB 1.398 40.416 39.000 0.030 0.000 1.290 122 F HN 0.243 nan 8.300 nan 0.000 0.495 123 P HA 0.056 nan 4.420 nan 0.000 0.261 123 P C -0.242 177.156 177.300 0.163 0.000 1.203 123 P CA 0.400 63.584 63.100 0.139 0.000 0.767 123 P CB 0.708 32.459 31.700 0.085 0.000 0.785 124 L N 3.432 124.762 121.223 0.177 0.000 2.479 124 L HA 0.265 4.605 4.340 -0.000 0.000 0.248 124 L C 1.308 178.243 176.870 0.109 0.000 1.205 124 L CA -0.889 54.035 54.840 0.140 0.000 0.817 124 L CB 0.115 42.260 42.059 0.144 0.000 1.162 124 L HN 0.151 nan 8.230 nan 0.000 0.486 135 S N -0.524 115.173 115.700 -0.006 0.000 3.926 135 S HA -0.072 4.398 4.470 -0.000 0.000 0.478 135 S C -0.445 174.150 174.600 -0.009 0.000 0.830 135 S CA 0.336 58.532 58.200 -0.006 0.000 1.318 135 S CB -1.688 61.511 63.200 -0.002 0.000 0.848 135 S HN 1.823 nan 8.310 nan 0.000 0.628 136 V N 0.932 120.838 119.914 -0.013 0.000 2.769 136 V HA 1.006 5.126 4.120 -0.000 0.000 0.312 136 V C 0.111 176.189 176.094 -0.026 0.000 1.058 136 V CA 0.427 62.718 62.300 -0.015 0.000 0.952 136 V CB 1.986 33.803 31.823 -0.011 0.000 1.019 136 V HN 1.386 nan 8.190 nan 0.000 0.445 137 A N 4.175 126.976 122.820 -0.031 0.000 2.564 137 A HA 0.936 5.256 4.320 -0.000 0.000 0.291 137 A C -1.030 176.525 177.584 -0.049 0.000 1.102 137 A CA 0.074 52.076 52.037 -0.059 0.000 0.660 137 A CB 1.570 20.518 19.000 -0.086 0.000 1.283 137 A HN 2.094 nan 8.150 nan 0.000 0.430 138 V N -3.585 116.280 119.914 -0.081 0.000 3.203 138 V HA 1.045 5.165 4.120 -0.000 0.000 0.305 138 V C 0.064 176.147 176.094 -0.018 0.000 1.361 138 V CA 0.103 62.395 62.300 -0.014 0.000 1.066 138 V CB 1.019 32.877 31.823 0.059 0.000 1.085 138 V HN 2.263 nan 8.190 nan 0.000 0.456 139 G N -1.407 107.505 108.800 0.187 0.000 3.183 139 G HA2 0.693 4.653 3.960 -0.000 0.000 0.247 139 G HA3 0.693 4.653 3.960 -0.000 0.000 0.247 139 G C -0.707 174.544 174.900 0.584 0.000 1.211 139 G CA -0.149 45.244 45.100 0.489 0.000 0.835 139 G HN 2.076 nan 8.290 nan 0.000 0.604 140 c N -0.603 118.288 118.600 0.485 0.000 3.220 140 c HA 0.626 5.196 4.570 -0.000 0.000 0.352 140 c C -0.050 174.212 174.090 0.287 0.000 1.031 140 c CA -1.147 55.344 56.329 0.271 0.000 1.338 140 c CB -0.884 41.642 42.510 0.027 0.000 1.763 140 c HN 0.842 nan 8.230 nan 0.000 0.548 141 L N 2.628 124.017 121.223 0.276 0.000 2.453 141 L HA 0.532 4.872 4.340 -0.000 0.000 0.274 141 L C 0.453 177.533 176.870 0.349 0.000 1.270 141 L CA 1.799 56.813 54.840 0.290 0.000 0.822 141 L CB 0.441 42.625 42.059 0.209 0.000 1.091 141 L HN 1.349 nan 8.230 nan 0.000 0.546 142 A N 1.791 124.836 122.820 0.375 0.000 2.528 142 A HA 0.574 4.894 4.320 -0.000 0.000 0.306 142 A C -0.977 176.816 177.584 0.348 0.000 1.042 142 A CA -0.726 51.560 52.037 0.416 0.000 0.950 142 A CB 0.515 19.799 19.000 0.475 0.000 1.374 142 A HN 0.674 nan 8.150 nan 0.000 0.387 143 Q N 0.560 120.486 119.800 0.210 0.000 3.106 143 Q HA 0.767 5.107 4.340 -0.000 0.000 0.247 143 Q C 0.623 176.581 176.000 -0.070 0.000 1.033 143 Q CA 0.455 56.232 55.803 -0.043 0.000 0.888 143 Q CB 0.625 29.355 28.738 -0.014 0.000 1.586 143 Q HN 0.803 nan 8.270 nan 0.000 0.482 144 D N -1.282 119.044 120.400 -0.124 0.000 3.507 144 D HA -0.213 4.427 4.640 -0.000 0.000 0.208 144 D C -0.277 175.972 176.300 -0.084 0.000 1.223 144 D CA 1.590 55.557 54.000 -0.055 0.000 2.248 144 D CB -1.406 39.420 40.800 0.043 0.000 1.247 144 D HN 0.445 nan 8.370 nan 0.000 0.475 145 F N 1.909 121.864 119.950 0.009 0.000 2.629 145 F HA 0.324 4.851 4.527 -0.000 0.000 0.369 145 F C 1.577 177.366 175.800 -0.018 0.000 1.125 145 F CA 0.179 58.160 58.000 -0.031 0.000 1.330 145 F CB 0.128 39.098 39.000 -0.049 0.000 1.071 145 F HN 0.262 nan 8.300 nan 0.000 0.595 146 L N 3.240 124.557 121.223 0.156 0.000 2.379 146 L HA 0.282 4.622 4.340 -0.000 0.000 0.190 146 L C -1.549 175.135 176.870 -0.311 0.000 1.111 146 L CA -0.244 54.529 54.840 -0.111 0.000 0.820 146 L CB -0.100 41.930 42.059 -0.048 0.000 1.046 146 L HN 0.485 nan 8.230 nan 0.000 0.485 147 P HA 0.012 nan 4.420 nan 0.000 0.268 147 P C -1.097 176.133 177.300 -0.118 0.000 1.485 147 P CA 0.008 63.026 63.100 -0.136 0.000 1.102 147 P CB -0.184 31.481 31.700 -0.059 0.000 1.501 148 D N 2.729 123.024 120.400 -0.175 0.000 2.586 148 D HA -0.022 4.618 4.640 -0.000 0.000 0.234 148 D C -0.200 176.072 176.300 -0.047 0.000 1.132 148 D CA 1.241 55.301 54.000 0.100 0.000 0.860 148 D CB 0.061 41.130 40.800 0.448 0.000 1.159 148 D HN 0.195 nan 8.370 nan 0.000 0.490 149 S N 2.872 118.477 115.700 -0.159 0.000 3.572 149 S HA 0.145 4.615 4.470 -0.000 0.000 0.116 149 S C -1.372 173.090 174.600 -0.229 0.000 0.834 149 S CA -0.651 57.436 58.200 -0.188 0.000 0.803 149 S CB -1.195 61.854 63.200 -0.253 0.000 1.335 149 S HN 0.434 nan 8.310 nan 0.000 0.650 150 I N 1.016 121.528 120.570 -0.096 0.000 2.388 150 I HA 0.456 4.626 4.170 -0.000 0.000 0.281 150 I C 0.576 176.833 176.117 0.234 0.000 1.046 150 I CA -0.436 60.889 61.300 0.042 0.000 1.187 150 I CB 0.548 38.626 38.000 0.129 0.000 1.351 150 I HN 0.163 nan 8.210 nan 0.000 0.472 151 T N 6.508 121.131 114.554 0.115 0.000 3.826 151 T HA 0.187 4.537 4.350 -0.000 0.000 0.239 151 T C 0.304 175.112 174.700 0.180 0.000 1.007 151 T CA 0.271 62.447 62.100 0.127 0.000 1.171 151 T CB -1.149 67.744 68.868 0.041 0.000 1.153 151 T HN 0.195 nan 8.240 nan 0.000 0.854 152 F N 1.897 121.842 119.950 -0.008 0.000 2.535 152 F HA 0.451 4.978 4.527 -0.000 0.000 0.332 152 F C 1.265 177.075 175.800 0.015 0.000 1.208 152 F CA -0.021 57.973 58.000 -0.010 0.000 1.330 152 F CB 0.533 39.578 39.000 0.075 0.000 1.167 152 F HN 0.433 nan 8.300 nan 0.000 0.597 153 S N -0.310 115.444 115.700 0.089 0.000 2.701 153 S HA 0.494 4.963 4.470 -0.000 0.000 0.267 153 S C -2.342 172.223 174.600 -0.057 0.000 1.034 153 S CA -0.799 57.486 58.200 0.142 0.000 0.867 153 S CB -0.114 63.123 63.200 0.061 0.000 1.123 153 S HN 0.450 nan 8.310 nan 0.000 0.470 154 W N 1.158 122.457 121.300 -0.003 0.000 3.031 154 W HA 0.732 5.392 4.660 -0.000 0.000 0.337 154 W C -0.944 175.540 176.519 -0.057 0.000 1.187 154 W CA -0.505 56.830 57.345 -0.017 0.000 1.166 154 W CB 1.405 30.869 29.460 0.008 0.000 1.437 154 W HN 0.431 nan 8.180 nan 0.000 0.551 155 K N 2.219 122.747 120.400 0.213 0.000 2.541 155 K HA 0.309 4.629 4.320 -0.000 0.000 0.250 155 K C -0.586 176.151 176.600 0.228 0.000 0.950 155 K CA -0.871 55.486 56.287 0.117 0.000 0.805 155 K CB 1.474 34.008 32.500 0.057 0.000 1.166 155 K HN 0.574 nan 8.250 nan 0.000 0.430 156 Y N 1.480 121.841 120.300 0.102 0.000 2.321 156 Y HA -0.169 4.381 4.550 -0.000 0.000 0.434 156 Y C 2.160 178.074 175.900 0.022 0.000 1.273 156 Y CA -0.139 58.000 58.100 0.065 0.000 1.962 156 Y CB 0.389 38.872 38.460 0.038 0.000 1.659 156 Y HN 0.480 nan 8.280 nan 0.000 0.726 157 K N 1.257 121.746 120.400 0.149 0.000 1.964 157 K HA -0.227 4.093 4.320 -0.000 0.000 0.218 157 K C 0.715 177.332 176.600 0.028 0.000 1.043 157 K CA 1.980 58.268 56.287 0.003 0.000 0.966 157 K CB -1.046 31.413 32.500 -0.069 0.000 0.739 157 K HN 0.781 nan 8.250 nan 0.000 0.443 158 N N 2.036 120.760 118.700 0.041 0.000 2.715 158 N HA -0.090 4.650 4.740 -0.000 0.000 0.254 158 N C -0.549 174.995 175.510 0.056 0.000 1.306 158 N CA 0.225 53.297 53.050 0.037 0.000 0.956 158 N CB -0.850 37.656 38.487 0.031 0.000 1.296 158 N HN 0.291 nan 8.380 nan 0.000 0.512 159 N N -0.077 118.664 118.700 0.068 0.000 2.573 159 N HA -0.198 4.542 4.740 -0.000 0.000 0.280 159 N C -1.467 174.081 175.510 0.064 0.000 1.187 159 N CA 0.715 53.800 53.050 0.059 0.000 0.717 159 N CB -1.050 37.456 38.487 0.032 0.000 0.899 159 N HN 0.479 nan 8.380 nan 0.000 0.546 160 S N 1.587 117.340 115.700 0.088 0.000 2.599 160 S HA 0.393 4.863 4.470 -0.000 0.000 0.294 160 S C -1.033 173.521 174.600 -0.076 0.000 1.094 160 S CA -0.809 57.419 58.200 0.047 0.000 0.931 160 S CB 1.621 64.916 63.200 0.159 0.000 1.093 160 S HN 0.336 nan 8.310 nan 0.000 0.488 161 D N 1.660 122.000 120.400 -0.099 0.000 2.339 161 D HA 0.304 4.943 4.640 -0.000 0.000 0.241 161 D C -0.306 175.829 176.300 -0.274 0.000 1.183 161 D CA -0.072 53.849 54.000 -0.132 0.000 0.859 161 D CB 0.223 40.988 40.800 -0.059 0.000 1.067 161 D HN 0.333 nan 8.370 nan 0.000 0.484 162 I N 1.997 122.338 120.570 -0.382 0.000 2.505 162 I HA -0.042 4.128 4.170 -0.000 0.000 0.287 162 I C 0.944 176.948 176.117 -0.188 0.000 1.104 162 I CA 0.030 61.031 61.300 -0.499 0.000 1.387 162 I CB 0.677 38.423 38.000 -0.423 0.000 1.404 162 I HN 0.319 nan 8.210 nan 0.000 0.528 163 S N 3.573 119.193 115.700 -0.134 0.000 2.805 163 S HA -0.055 4.415 4.470 -0.000 0.000 0.230 163 S C 0.619 175.202 174.600 -0.028 0.000 0.968 163 S CA 0.350 58.521 58.200 -0.048 0.000 0.976 163 S CB -0.368 62.821 63.200 -0.019 0.000 0.787 163 S HN 0.698 nan 8.310 nan 0.000 0.533 164 S N 1.566 117.237 115.700 -0.047 0.000 2.594 164 S HA 0.635 5.105 4.470 -0.000 0.000 0.296 164 S C -0.423 174.161 174.600 -0.026 0.000 1.124 164 S CA -0.560 57.619 58.200 -0.035 0.000 1.011 164 S CB 1.263 64.430 63.200 -0.055 0.000 1.016 164 S HN 0.382 nan 8.310 nan 0.000 0.485 165 T N 2.004 116.580 114.554 0.036 0.000 2.853 165 T HA 0.717 5.067 4.350 -0.000 0.000 0.311 165 T C -1.195 173.593 174.700 0.148 0.000 1.307 165 T CA -1.060 61.122 62.100 0.137 0.000 1.019 165 T CB 1.476 70.469 68.868 0.208 0.000 1.264 165 T HN 0.652 nan 8.240 nan 0.000 0.497 166 R N -0.617 120.028 120.500 0.242 0.000 2.680 166 R HA 0.678 5.018 4.340 -0.000 0.000 0.269 166 R C -1.012 175.437 176.300 0.248 0.000 1.026 166 R CA -1.156 55.080 56.100 0.227 0.000 0.889 166 R CB 2.574 33.071 30.300 0.328 0.000 1.241 166 R HN 1.039 nan 8.270 nan 0.000 0.463 167 G N 2.087 110.959 108.800 0.119 0.000 2.990 167 G HA2 0.517 4.477 3.960 -0.000 0.000 0.300 167 G HA3 0.517 4.477 3.960 -0.000 0.000 0.300 167 G C -1.017 173.876 174.900 -0.012 0.000 1.498 167 G CA -0.237 44.887 45.100 0.040 0.000 1.074 167 G HN 0.209 nan 8.290 nan 0.000 0.542 168 F N 2.566 122.453 119.950 -0.105 0.000 2.370 168 F HA 0.450 4.977 4.527 -0.000 0.000 0.324 168 F C -1.077 174.690 175.800 -0.055 0.000 1.116 168 F CA -2.082 55.883 58.000 -0.058 0.000 1.123 168 F CB 1.119 40.100 39.000 -0.032 0.000 1.238 168 F HN 0.262 nan 8.300 nan 0.000 0.536 169 P HA 0.054 nan 4.420 nan 0.000 0.267 169 P C -0.968 176.391 177.300 0.099 0.000 1.205 169 P CA -0.092 63.049 63.100 0.069 0.000 0.765 169 P CB 0.703 32.426 31.700 0.039 0.000 0.828 170 S N 1.620 117.379 115.700 0.098 0.000 2.565 170 S HA 0.276 4.746 4.470 -0.000 0.000 0.274 170 S C 0.119 174.716 174.600 -0.005 0.000 1.309 170 S CA -0.665 57.617 58.200 0.137 0.000 1.043 170 S CB 1.239 64.631 63.200 0.320 0.000 0.939 170 S HN 0.484 nan 8.310 nan 0.000 0.504 171 V N 4.930 124.827 119.914 -0.028 0.000 2.555 171 V HA 0.547 4.667 4.120 -0.000 0.000 0.302 171 V C -0.668 175.310 176.094 -0.193 0.000 1.038 171 V CA -1.011 61.219 62.300 -0.116 0.000 0.887 171 V CB 1.549 33.343 31.823 -0.048 0.000 0.991 171 V HN 0.834 nan 8.190 nan 0.000 0.434 172 L N 7.657 128.703 121.223 -0.294 0.000 2.261 172 L HA 0.610 4.950 4.340 -0.000 0.000 0.289 172 L C 0.029 176.844 176.870 -0.091 0.000 1.059 172 L CA -0.311 54.379 54.840 -0.250 0.000 0.816 172 L CB 0.376 42.207 42.059 -0.379 0.000 1.191 172 L HN 0.741 nan 8.230 nan 0.000 0.431 173 R N 4.630 125.108 120.500 -0.037 0.000 2.371 173 R HA 0.393 4.733 4.340 -0.000 0.000 0.312 173 R C 0.164 176.463 176.300 -0.002 0.000 0.980 173 R CA 0.172 56.257 56.100 -0.024 0.000 0.867 173 R CB 1.165 31.447 30.300 -0.031 0.000 1.163 173 R HN 0.911 nan 8.270 nan 0.000 0.492 174 G N 2.682 111.484 108.800 0.004 0.000 2.324 174 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.292 174 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.292 174 G C 0.675 175.596 174.900 0.034 0.000 1.079 174 G CA 0.409 45.517 45.100 0.014 0.000 1.026 174 G HN 1.255 nan 8.290 nan 0.000 0.506 175 G N -1.103 107.733 108.800 0.061 0.000 2.225 175 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.267 175 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.267 175 G C 0.225 175.197 174.900 0.119 0.000 1.024 175 G CA 1.258 46.415 45.100 0.095 0.000 0.784 175 G HN 1.253 nan 8.290 nan 0.000 0.507 176 K N -1.072 119.422 120.400 0.157 0.000 2.562 176 K HA 0.436 4.756 4.320 -0.000 0.000 0.267 176 K C -0.486 176.269 176.600 0.259 0.000 0.938 176 K CA -0.708 55.657 56.287 0.131 0.000 0.840 176 K CB 1.453 33.952 32.500 -0.003 0.000 1.390 176 K HN 0.223 nan 8.250 nan 0.000 0.428 177 Y N -0.209 119.927 120.300 -0.273 0.000 2.545 177 Y HA 0.764 5.314 4.550 -0.000 0.000 0.324 177 Y C 0.138 175.611 175.900 -0.712 0.000 1.220 177 Y CA -1.527 56.372 58.100 -0.334 0.000 1.290 177 Y CB 2.173 40.584 38.460 -0.082 0.000 1.355 177 Y HN 0.645 nan 8.280 nan 0.000 0.516 178 A N 0.659 123.345 122.820 -0.225 0.000 2.498 178 A HA 0.619 4.939 4.320 -0.000 0.000 0.305 178 A C -1.637 176.031 177.584 0.139 0.000 1.031 178 A CA -0.247 51.701 52.037 -0.148 0.000 0.998 178 A CB -0.018 18.917 19.000 -0.107 0.000 1.429 178 A HN 0.825 nan 8.150 nan 0.000 0.387 179 A N 1.634 124.660 122.820 0.345 0.000 2.384 179 A HA 0.982 5.302 4.320 -0.000 0.000 0.312 179 A C 0.423 178.131 177.584 0.206 0.000 1.113 179 A CA -0.046 52.126 52.037 0.225 0.000 0.779 179 A CB 1.031 20.132 19.000 0.169 0.000 1.307 179 A HN 1.008 nan 8.150 nan 0.000 0.436 180 T N 0.620 115.228 114.554 0.090 0.000 2.906 180 T HA 0.755 5.105 4.350 -0.000 0.000 0.283 180 T C -0.159 174.586 174.700 0.076 0.000 1.098 180 T CA 0.185 62.345 62.100 0.100 0.000 0.960 180 T CB 0.724 69.555 68.868 -0.063 0.000 1.776 180 T HN 1.830 nan 8.240 nan 0.000 0.594 181 S N 0.101 115.869 115.700 0.114 0.000 2.269 181 S HA 0.153 4.623 4.470 -0.000 0.000 0.310 181 S C -1.282 173.491 174.600 0.289 0.000 0.761 181 S CA -0.931 57.438 58.200 0.282 0.000 0.849 181 S CB -0.148 63.441 63.200 0.649 0.000 1.204 181 S HN 0.735 nan 8.310 nan 0.000 0.443 182 Q N 1.788 121.625 119.800 0.061 0.000 2.230 182 Q HA 0.743 5.082 4.340 -0.000 0.000 0.248 182 Q C -1.297 174.673 176.000 -0.050 0.000 0.915 182 Q CA -0.823 54.974 55.803 -0.010 0.000 0.900 182 Q CB 1.539 30.233 28.738 -0.074 0.000 1.229 182 Q HN 0.755 nan 8.270 nan 0.000 0.439 183 V N 5.387 125.149 119.914 -0.253 0.000 2.501 183 V HA 0.229 4.349 4.120 -0.000 0.000 0.277 183 V C -0.179 175.777 176.094 -0.229 0.000 1.004 183 V CA -0.621 61.474 62.300 -0.342 0.000 0.862 183 V CB 1.071 32.387 31.823 -0.845 0.000 1.035 183 V HN 0.812 nan 8.190 nan 0.000 0.448 184 L N 5.176 126.336 121.223 -0.106 0.000 2.529 184 L HA 0.282 4.622 4.340 -0.000 0.000 0.287 184 L C -0.299 176.540 176.870 -0.053 0.000 1.241 184 L CA 0.705 55.509 54.840 -0.060 0.000 0.857 184 L CB 0.157 42.203 42.059 -0.022 0.000 1.113 184 L HN 0.439 nan 8.230 nan 0.000 0.504 185 L N 1.990 123.193 121.223 -0.032 0.000 2.469 185 L HA 0.455 4.795 4.340 -0.000 0.000 0.256 185 L C -2.184 174.681 176.870 -0.009 0.000 1.006 185 L CA -1.765 53.070 54.840 -0.008 0.000 0.832 185 L CB 1.895 43.945 42.059 -0.016 0.000 1.421 185 L HN 0.353 nan 8.230 nan 0.000 0.410 186 P HA -0.041 nan 4.420 nan 0.000 0.286 186 P C 0.577 177.866 177.300 -0.019 0.000 1.394 186 P CA 0.317 63.411 63.100 -0.010 0.000 0.763 186 P CB 0.270 31.963 31.700 -0.012 0.000 1.632 187 S N -3.171 112.515 115.700 -0.023 0.000 2.549 187 S HA 0.260 4.730 4.470 -0.000 0.000 0.225 187 S C 0.382 174.963 174.600 -0.032 0.000 1.039 187 S CA 0.009 58.195 58.200 -0.022 0.000 0.942 187 S CB 0.195 63.386 63.200 -0.016 0.000 0.881 187 S HN 0.424 nan 8.310 nan 0.000 0.503 188 K N 0.066 120.439 120.400 -0.044 0.000 2.011 188 K HA -0.007 4.313 4.320 -0.000 0.000 0.329 188 K C -1.727 174.835 176.600 -0.062 0.000 1.824 188 K CA 0.350 56.601 56.287 -0.061 0.000 0.670 188 K CB -0.606 31.866 32.500 -0.045 0.000 1.636 188 K HN 0.202 nan 8.250 nan 0.000 0.322 189 D N -0.228 120.128 120.400 -0.074 0.000 2.887 189 D HA 0.054 4.694 4.640 -0.000 0.000 0.162 189 D C 0.820 177.075 176.300 -0.074 0.000 1.495 189 D CA 1.080 55.044 54.000 -0.059 0.000 1.531 189 D CB 0.203 40.984 40.800 -0.031 0.000 1.459 189 D HN 0.323 nan 8.370 nan 0.000 0.256 190 V N 0.748 120.630 119.914 -0.053 0.000 0.855 190 V HA -0.400 3.720 4.120 -0.000 0.000 0.100 190 V C 1.188 177.292 176.094 0.016 0.000 0.982 190 V CA 2.957 65.250 62.300 -0.011 0.000 3.011 190 V CB -1.375 30.370 31.823 -0.131 0.000 0.429 190 V HN 0.487 nan 8.190 nan 0.000 0.116 191 M N -2.447 117.196 119.600 0.072 0.000 2.925 191 M HA 0.422 4.902 4.480 -0.000 0.000 0.249 191 M C 1.149 177.482 176.300 0.055 0.000 1.439 191 M CA 0.896 56.235 55.300 0.064 0.000 1.217 191 M CB 0.338 32.991 32.600 0.089 0.000 1.245 191 M HN 0.685 nan 8.290 nan 0.000 0.552 192 Q N 1.861 121.726 119.800 0.108 0.000 2.318 192 Q HA 0.454 4.794 4.340 -0.000 0.000 0.371 192 Q C -0.801 175.236 176.000 0.062 0.000 0.896 192 Q CA 0.030 55.889 55.803 0.093 0.000 1.134 192 Q CB 1.692 30.508 28.738 0.129 0.000 1.329 192 Q HN 0.628 nan 8.270 nan 0.000 0.413 193 G N 0.045 108.760 108.800 -0.141 0.000 2.866 193 G HA2 0.387 4.347 3.960 -0.000 0.000 0.291 193 G HA3 0.387 4.347 3.960 -0.000 0.000 0.291 193 G C 0.483 175.239 174.900 -0.240 0.000 1.476 193 G CA -0.111 44.777 45.100 -0.354 0.000 1.048 193 G HN -0.007 nan 8.290 nan 0.000 0.542 194 T N 1.767 116.233 114.554 -0.147 0.000 2.700 194 T HA 0.028 4.378 4.350 -0.000 0.000 0.226 194 T C 1.440 176.066 174.700 -0.122 0.000 1.209 194 T CA 2.006 64.041 62.100 -0.109 0.000 1.755 194 T CB -0.053 68.767 68.868 -0.080 0.000 1.080 194 T HN 0.687 nan 8.240 nan 0.000 0.380 195 D N -1.673 118.662 120.400 -0.107 0.000 2.148 195 D HA 0.058 4.698 4.640 -0.000 0.000 0.577 195 D C -0.204 176.057 176.300 -0.066 0.000 0.879 195 D CA -0.267 53.683 54.000 -0.083 0.000 1.108 195 D CB -0.780 39.989 40.800 -0.051 0.000 1.442 195 D HN 0.141 nan 8.370 nan 0.000 0.437 196 E N 3.092 123.222 120.200 -0.117 0.000 1.795 196 E HA 0.132 4.482 4.350 -0.000 0.000 0.261 196 E C 0.376 176.639 176.600 -0.562 0.000 1.238 196 E CA 0.108 56.410 56.400 -0.164 0.000 1.001 196 E CB -0.779 28.803 29.700 -0.198 0.000 1.065 196 E HN 0.303 nan 8.360 nan 0.000 0.418 197 H N -0.712 118.380 119.070 0.038 0.000 1.724 197 H HA -0.259 4.297 4.556 -0.000 0.000 0.166 197 H C 0.032 175.422 175.328 0.104 0.000 1.869 197 H CA 0.634 56.724 56.048 0.070 0.000 1.774 197 H CB -1.268 28.534 29.762 0.067 0.000 2.089 197 H HN 0.253 nan 8.280 nan 0.000 0.906 198 V N -4.046 116.030 119.914 0.270 0.000 3.103 198 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 198 V C 0.164 176.415 176.094 0.262 0.000 1.322 198 V CA -0.586 61.873 62.300 0.264 0.000 1.063 198 V CB 1.706 33.774 31.823 0.409 0.000 1.090 198 V HN 0.783 nan 8.190 nan 0.000 0.462 199 V N 0.078 120.125 119.914 0.222 0.000 2.547 199 V HA 0.517 4.637 4.120 -0.000 0.000 0.299 199 V C -0.111 175.882 176.094 -0.169 0.000 1.040 199 V CA -0.192 62.138 62.300 0.050 0.000 0.913 199 V CB 1.337 33.175 31.823 0.025 0.000 0.992 199 V HN 1.180 nan 8.190 nan 0.000 0.449 200 c N 6.200 124.567 118.600 -0.388 0.000 2.492 200 c HA 0.439 5.009 4.570 -0.000 0.000 0.284 200 c C 0.138 173.874 174.090 -0.589 0.000 1.082 200 c CA -1.137 54.703 56.329 -0.813 0.000 1.555 200 c CB -0.959 41.080 42.510 -0.785 0.000 1.798 200 c HN 0.794 nan 8.230 nan 0.000 0.413 201 K N 4.019 124.117 120.400 -0.503 0.000 2.338 201 K HA 0.299 4.619 4.320 -0.000 0.000 0.290 201 K C -0.405 175.927 176.600 -0.446 0.000 1.069 201 K CA 0.037 56.113 56.287 -0.352 0.000 0.941 201 K CB 0.921 33.293 32.500 -0.213 0.000 1.023 201 K HN 0.522 nan 8.250 nan 0.000 0.477 202 V N 5.123 124.780 119.914 -0.429 0.000 2.304 202 V HA 0.103 4.223 4.120 -0.000 0.000 0.278 202 V C 0.216 176.171 176.094 -0.232 0.000 1.018 202 V CA -0.888 61.122 62.300 -0.484 0.000 0.814 202 V CB 1.279 32.731 31.823 -0.618 0.000 1.021 202 V HN 0.557 nan 8.190 nan 0.000 0.440 203 Q N 3.131 122.850 119.800 -0.134 0.000 2.396 203 Q HA 0.520 4.860 4.340 -0.000 0.000 0.221 203 Q C -0.332 175.678 176.000 0.016 0.000 1.025 203 Q CA -0.069 55.703 55.803 -0.052 0.000 0.946 203 Q CB 1.228 29.946 28.738 -0.034 0.000 1.224 203 Q HN 0.800 nan 8.270 nan 0.000 0.539 204 H N -0.713 118.293 119.070 -0.107 0.000 2.967 204 H HA 0.063 4.619 4.556 -0.000 0.000 0.279 204 H C -2.386 172.894 175.328 -0.080 0.000 1.227 204 H CA -0.815 55.163 56.048 -0.118 0.000 1.549 204 H CB 1.219 30.882 29.762 -0.165 0.000 1.984 204 H HN 0.179 nan 8.280 nan 0.000 0.505 205 P HA -0.040 nan 4.420 nan 0.000 0.219 205 P C 0.097 177.485 177.300 0.147 0.000 1.146 205 P CA 1.326 64.431 63.100 0.008 0.000 0.808 205 P CB 0.288 31.923 31.700 -0.109 0.000 0.779 206 N N -0.758 118.191 118.700 0.415 0.000 2.321 206 N HA 0.418 5.157 4.740 -0.000 0.000 0.242 206 N C -0.066 175.462 175.510 0.029 0.000 1.141 206 N CA 0.192 53.341 53.050 0.165 0.000 0.864 206 N CB 0.462 39.024 38.487 0.126 0.000 1.100 206 N HN 0.012 nan 8.380 nan 0.000 0.510 207 G N 0.553 109.382 108.800 0.048 0.000 2.764 207 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.678 207 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.678 207 G C -1.582 173.297 174.900 -0.036 0.000 1.341 207 G CA -1.206 43.879 45.100 -0.026 0.000 0.836 207 G HN 0.227 nan 8.290 nan 0.000 0.632 208 N N 1.837 120.509 118.700 -0.047 0.000 2.936 208 N HA 0.373 5.113 4.740 -0.000 0.000 0.243 208 N C 0.044 175.489 175.510 -0.108 0.000 1.149 208 N CA -0.783 52.225 53.050 -0.070 0.000 0.914 208 N CB 1.225 39.675 38.487 -0.062 0.000 1.179 208 N HN 0.392 nan 8.380 nan 0.000 0.502 209 K N 1.314 121.635 120.400 -0.131 0.000 2.326 209 K HA 0.238 4.558 4.320 -0.000 0.000 0.275 209 K C 0.145 176.631 176.600 -0.191 0.000 1.018 209 K CA 0.137 56.336 56.287 -0.147 0.000 0.962 209 K CB 1.019 33.434 32.500 -0.142 0.000 0.953 209 K HN 0.512 nan 8.250 nan 0.000 0.475 210 E N 1.419 121.512 120.200 -0.178 0.000 2.343 210 E HA 0.445 4.795 4.350 -0.000 0.000 0.270 210 E C -0.675 175.815 176.600 -0.184 0.000 0.895 210 E CA -0.989 55.290 56.400 -0.202 0.000 0.767 210 E CB 1.971 31.575 29.700 -0.160 0.000 1.248 210 E HN 0.150 nan 8.360 nan 0.000 0.440 211 K N 1.459 121.740 120.400 -0.199 0.000 2.551 211 K HA 0.418 4.738 4.320 -0.000 0.000 0.269 211 K C -1.254 175.283 176.600 -0.105 0.000 0.949 211 K CA -0.880 55.315 56.287 -0.153 0.000 0.849 211 K CB 1.714 34.110 32.500 -0.173 0.000 1.411 211 K HN 0.427 nan 8.250 nan 0.000 0.432 212 N N 0.565 119.240 118.700 -0.042 0.000 2.443 212 N HA 0.379 5.119 4.740 -0.000 0.000 0.295 212 N C -0.786 174.766 175.510 0.071 0.000 1.076 212 N CA -0.482 52.603 53.050 0.058 0.000 0.919 212 N CB 1.798 40.343 38.487 0.096 0.000 1.176 212 N HN 0.129 nan 8.380 nan 0.000 0.487 213 V N 3.934 123.962 119.914 0.189 0.000 2.357 213 V HA 0.333 4.453 4.120 -0.000 0.000 0.284 213 V C -1.670 174.550 176.094 0.210 0.000 1.018 213 V CA -1.453 60.971 62.300 0.206 0.000 0.841 213 V CB 1.519 33.541 31.823 0.331 0.000 0.991 213 V HN 0.578 nan 8.190 nan 0.000 0.437 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P CA 0.000 63.173 63.100 0.122 0.000 0.800 214 P CB 0.000 31.735 31.700 0.059 0.000 0.726