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 3he6_1_C DATA FIRST_RESID 1 DATA SEQUENCE TQVEQSPQSL VVRQGENSVL QcNYSVTPDN HLRWFKQDTG KGLVSLTVLV DATA SEQUENCE DQKDKTSNGR XYSATLDKDA KHSTLHITAT LLDDTATYIc VVGDRGSALG DATA SEQUENCE XXRLHFGAGT QLIVIPDIQN PDPAVYQLRD SKSXXKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPSPE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.731 174.700 0.052 0.000 1.109 1 T CA 0.000 62.133 62.100 0.055 0.000 1.349 1 T CB 0.000 68.893 68.868 0.042 0.000 0.612 2 Q N 0.278 120.116 119.800 0.063 0.000 2.354 2 Q HA 0.239 4.576 4.340 -0.006 0.000 0.203 2 Q C 0.409 176.447 176.000 0.063 0.000 0.933 2 Q CA 0.663 56.490 55.803 0.040 0.000 0.901 2 Q CB 0.704 29.441 28.738 -0.001 0.000 1.007 2 Q HN 0.467 nan 8.270 nan 0.000 0.495 3 V N 1.985 121.945 119.914 0.077 0.000 2.334 3 V HA 0.244 4.360 4.120 -0.006 0.000 0.281 3 V C -0.462 175.677 176.094 0.075 0.000 1.016 3 V CA -0.454 61.896 62.300 0.084 0.000 0.832 3 V CB 1.375 33.226 31.823 0.046 0.000 0.999 3 V HN 0.100 nan 8.190 nan 0.000 0.439 4 E N 3.815 124.063 120.200 0.079 0.000 2.199 4 E HA 0.551 4.898 4.350 -0.006 0.000 0.269 4 E C -1.019 175.638 176.600 0.094 0.000 0.899 4 E CA -0.713 55.731 56.400 0.075 0.000 0.772 4 E CB 2.614 32.349 29.700 0.057 0.000 1.155 4 E HN 0.625 nan 8.360 nan 0.000 0.408 5 Q N 1.077 120.939 119.800 0.103 0.000 2.342 5 Q HA 0.538 4.874 4.340 -0.006 0.000 0.267 5 Q C -1.076 175.005 176.000 0.134 0.000 1.038 5 Q CA -0.656 55.231 55.803 0.142 0.000 0.832 5 Q CB 2.532 31.368 28.738 0.163 0.000 1.323 5 Q HN 0.354 nan 8.270 nan 0.000 0.448 6 S N 1.830 117.623 115.700 0.156 0.000 2.540 6 S HA 0.644 5.110 4.470 -0.006 0.000 0.275 6 S C -2.661 172.009 174.600 0.118 0.000 1.123 6 S CA -1.450 56.820 58.200 0.117 0.000 0.907 6 S CB 1.536 64.794 63.200 0.097 0.000 1.081 6 S HN 0.342 nan 8.310 nan 0.000 0.476 7 P HA 0.240 nan 4.420 nan 0.000 0.279 7 P C 0.248 177.596 177.300 0.081 0.000 1.282 7 P CA -0.230 62.910 63.100 0.067 0.000 0.788 7 P CB 0.647 32.374 31.700 0.046 0.000 1.139 8 Q N 0.080 119.921 119.800 0.070 0.000 1.990 8 Q HA -0.042 4.295 4.340 -0.006 0.000 0.200 8 Q C 0.430 176.479 176.000 0.081 0.000 0.980 8 Q CA 1.369 57.217 55.803 0.075 0.000 0.832 8 Q CB -0.055 28.719 28.738 0.060 0.000 0.897 8 Q HN 0.633 nan 8.270 nan 0.000 0.427 9 S N -0.678 115.063 115.700 0.068 0.000 2.536 9 S HA 0.615 5.081 4.470 -0.006 0.000 0.287 9 S C -1.126 173.506 174.600 0.054 0.000 1.101 9 S CA -1.045 57.197 58.200 0.070 0.000 0.950 9 S CB 2.055 65.295 63.200 0.065 0.000 1.056 9 S HN 0.189 nan 8.310 nan 0.000 0.481 10 L N 2.269 123.523 121.223 0.052 0.000 2.341 10 L HA 0.858 5.194 4.340 -0.006 0.000 0.267 10 L C -1.423 175.466 176.870 0.031 0.000 1.009 10 L CA -0.668 54.190 54.840 0.029 0.000 0.819 10 L CB 2.199 44.261 42.059 0.004 0.000 1.323 10 L HN 0.728 nan 8.230 nan 0.000 0.425 11 V N 4.151 124.077 119.914 0.021 0.000 2.525 11 V HA 0.668 4.784 4.120 -0.006 0.000 0.299 11 V C -0.894 175.206 176.094 0.010 0.000 1.034 11 V CA -0.581 61.732 62.300 0.023 0.000 0.863 11 V CB 2.075 33.916 31.823 0.029 0.000 0.999 11 V HN 0.631 nan 8.190 nan 0.000 0.423 12 V N 2.461 122.379 119.914 0.006 0.000 2.823 12 V HA 0.675 4.791 4.120 -0.006 0.000 0.312 12 V C -0.222 175.871 176.094 -0.002 0.000 1.072 12 V CA -1.303 60.994 62.300 -0.004 0.000 0.937 12 V CB 1.899 33.711 31.823 -0.018 0.000 1.013 12 V HN 0.790 nan 8.190 nan 0.000 0.430 13 R N 2.242 122.739 120.500 -0.005 0.000 2.449 13 R HA 0.184 4.521 4.340 -0.006 0.000 0.296 13 R C 0.325 176.617 176.300 -0.013 0.000 1.047 13 R CA -0.111 55.984 56.100 -0.008 0.000 1.018 13 R CB 0.438 30.734 30.300 -0.007 0.000 0.962 13 R HN 0.885 nan 8.270 nan 0.000 0.428 14 Q N 2.022 121.812 119.800 -0.016 0.000 2.256 14 Q HA -0.013 4.324 4.340 -0.006 0.000 0.281 14 Q C 0.479 176.466 176.000 -0.023 0.000 1.162 14 Q CA 1.146 56.938 55.803 -0.020 0.000 0.943 14 Q CB 0.188 28.912 28.738 -0.024 0.000 1.195 14 Q HN 0.959 nan 8.270 nan 0.000 0.403 15 G N 3.602 112.387 108.800 -0.024 0.000 2.545 15 G HA2 -0.181 3.776 3.960 -0.006 0.000 0.195 15 G HA3 -0.181 3.776 3.960 -0.006 0.000 0.195 15 G C 0.029 174.913 174.900 -0.026 0.000 1.009 15 G CA -0.179 44.905 45.100 -0.026 0.000 0.703 15 G HN 0.590 nan 8.290 nan 0.000 0.479 16 E N 0.691 120.876 120.200 -0.024 0.000 2.405 16 E HA 0.412 4.758 4.350 -0.006 0.000 0.253 16 E C -0.256 176.327 176.600 -0.029 0.000 1.257 16 E CA -0.576 55.811 56.400 -0.022 0.000 0.960 16 E CB 0.320 30.009 29.700 -0.017 0.000 1.077 16 E HN 0.276 nan 8.360 nan 0.000 0.512 17 N N 0.274 118.960 118.700 -0.024 0.000 2.487 17 N HA 0.231 4.967 4.740 -0.006 0.000 0.292 17 N C -1.040 174.444 175.510 -0.043 0.000 1.108 17 N CA -0.303 52.731 53.050 -0.026 0.000 0.956 17 N CB 1.665 40.152 38.487 0.001 0.000 1.176 17 N HN 0.351 nan 8.380 nan 0.000 0.484 18 S N -0.698 114.958 115.700 -0.074 0.000 2.526 18 S HA 0.658 5.124 4.470 -0.006 0.000 0.293 18 S C -0.668 173.817 174.600 -0.192 0.000 1.092 18 S CA -0.748 57.382 58.200 -0.116 0.000 0.980 18 S CB 1.452 64.573 63.200 -0.132 0.000 1.048 18 S HN 0.182 nan 8.310 nan 0.000 0.483 19 V N 3.101 122.885 119.914 -0.216 0.000 2.495 19 V HA 0.534 4.651 4.120 -0.006 0.000 0.298 19 V C -0.796 175.149 176.094 -0.249 0.000 1.031 19 V CA -0.693 61.401 62.300 -0.344 0.000 0.871 19 V CB 1.409 33.044 31.823 -0.312 0.000 0.988 19 V HN 0.886 nan 8.190 nan 0.000 0.432 20 L N 5.161 126.206 121.223 -0.296 0.000 2.356 20 L HA 0.587 4.923 4.340 -0.006 0.000 0.277 20 L C -0.516 176.374 176.870 0.033 0.000 0.996 20 L CA -0.704 54.050 54.840 -0.143 0.000 0.822 20 L CB 1.956 43.869 42.059 -0.244 0.000 1.256 20 L HN 0.507 nan 8.230 nan 0.000 0.413 21 Q N 1.968 121.876 119.800 0.180 0.000 2.222 21 Q HA 0.447 4.784 4.340 -0.006 0.000 0.252 21 Q C -0.728 175.515 176.000 0.404 0.000 0.926 21 Q CA -0.395 55.594 55.803 0.309 0.000 0.899 21 Q CB 2.870 31.765 28.738 0.263 0.000 1.250 21 Q HN 0.656 nan 8.270 nan 0.000 0.441 22 c N 3.245 122.103 118.600 0.429 0.000 2.516 22 c HA 0.490 5.056 4.570 -0.006 0.000 0.338 22 c C -1.358 172.946 174.090 0.356 0.000 1.132 22 c CA -0.481 56.032 56.329 0.306 0.000 1.310 22 c CB 0.381 42.965 42.510 0.123 0.000 1.898 22 c HN 0.800 nan 8.230 nan 0.000 0.452 23 N N 4.450 123.293 118.700 0.238 0.000 2.354 23 N HA 0.552 5.289 4.740 -0.006 0.000 0.287 23 N C -1.530 174.053 175.510 0.122 0.000 1.016 23 N CA -0.222 52.916 53.050 0.146 0.000 0.871 23 N CB 2.134 40.643 38.487 0.038 0.000 1.299 23 N HN 0.822 nan 8.380 nan 0.000 0.482 24 Y N -1.399 118.905 120.300 0.006 0.000 2.576 24 Y HA 0.563 5.109 4.550 -0.006 0.000 0.346 24 Y C 0.502 176.375 175.900 -0.044 0.000 1.018 24 Y CA -1.050 57.028 58.100 -0.038 0.000 1.050 24 Y CB 1.262 39.675 38.460 -0.077 0.000 1.280 24 Y HN 0.414 nan 8.280 nan 0.000 0.474 25 S N -0.605 115.104 115.700 0.016 0.000 2.733 25 S HA 0.207 4.673 4.470 -0.006 0.000 0.247 25 S C -0.409 174.194 174.600 0.006 0.000 1.043 25 S CA -0.212 57.956 58.200 -0.052 0.000 1.066 25 S CB -0.361 62.806 63.200 -0.056 0.000 1.045 25 S HN 0.475 nan 8.310 nan 0.000 0.586 26 V N 3.312 123.259 119.914 0.054 0.000 2.681 26 V HA 0.150 4.266 4.120 -0.006 0.000 0.306 26 V C 0.212 176.281 176.094 -0.042 0.000 1.077 26 V CA 0.811 63.043 62.300 -0.113 0.000 1.224 26 V CB 0.081 31.712 31.823 -0.320 0.000 0.879 26 V HN 0.584 nan 8.190 nan 0.000 0.494 27 T N 6.609 121.110 114.554 -0.087 0.000 2.949 27 T HA 0.525 4.872 4.350 -0.006 0.000 0.300 27 T C -2.270 172.399 174.700 -0.052 0.000 0.988 27 T CA -0.754 61.320 62.100 -0.043 0.000 0.993 27 T CB 1.803 70.656 68.868 -0.024 0.000 0.984 27 T HN 0.651 nan 8.240 nan 0.000 0.442 28 P HA 0.516 nan 4.420 nan 0.000 0.280 28 P C -1.193 176.069 177.300 -0.063 0.000 1.272 28 P CA -0.646 62.435 63.100 -0.031 0.000 0.819 28 P CB 0.757 32.445 31.700 -0.019 0.000 1.122 29 D N -0.450 119.929 120.400 -0.035 0.000 2.460 29 D HA 0.042 4.679 4.640 -0.006 0.000 0.268 29 D C 0.430 176.667 176.300 -0.105 0.000 1.153 29 D CA -0.546 53.395 54.000 -0.098 0.000 0.929 29 D CB -0.247 40.578 40.800 0.042 0.000 1.015 29 D HN 0.286 nan 8.370 nan 0.000 0.502 30 N N 1.753 120.363 118.700 -0.149 0.000 2.058 30 N HA -0.147 4.589 4.740 -0.006 0.000 0.191 30 N C 0.058 175.558 175.510 -0.018 0.000 1.037 30 N CA 1.094 54.102 53.050 -0.070 0.000 0.848 30 N CB 0.104 38.567 38.487 -0.041 0.000 1.021 30 N HN 0.724 nan 8.380 nan 0.000 0.422 31 H N -1.848 117.160 119.070 -0.102 0.000 3.017 31 H HA 0.467 5.019 4.556 -0.006 0.000 0.346 31 H C -1.596 173.615 175.328 -0.195 0.000 1.286 31 H CA -0.874 55.105 56.048 -0.114 0.000 1.120 31 H CB 1.220 30.936 29.762 -0.077 0.000 1.860 31 H HN 0.037 nan 8.280 nan 0.000 0.542 32 L N 1.298 122.509 121.223 -0.021 0.000 2.410 32 L HA 0.589 4.925 4.340 -0.006 0.000 0.270 32 L C -0.897 175.931 176.870 -0.070 0.000 0.983 32 L CA -0.715 54.024 54.840 -0.169 0.000 0.822 32 L CB 2.186 44.075 42.059 -0.282 0.000 1.285 32 L HN 0.716 nan 8.230 nan 0.000 0.409 33 R N 3.417 123.845 120.500 -0.119 0.000 2.621 33 R HA 0.428 4.765 4.340 -0.006 0.000 0.292 33 R C -2.008 174.195 176.300 -0.161 0.000 0.969 33 R CA -0.511 55.536 56.100 -0.088 0.000 0.887 33 R CB 1.450 31.744 30.300 -0.011 0.000 1.180 33 R HN 0.631 nan 8.270 nan 0.000 0.450 34 W N 4.035 125.283 121.300 -0.086 0.000 2.433 34 W HA 0.433 5.090 4.660 -0.005 0.000 0.315 34 W C -0.728 175.684 176.519 -0.179 0.000 1.087 34 W CA -0.283 57.054 57.345 -0.014 0.000 1.205 34 W CB 1.096 30.547 29.460 -0.015 0.000 1.288 34 W HN 0.373 nan 8.180 nan 0.000 0.504 35 F N 2.182 122.292 119.950 0.267 0.000 2.561 35 F HA 0.450 4.973 4.527 -0.006 0.000 0.321 35 F C 0.145 175.984 175.800 0.064 0.000 1.065 35 F CA -1.296 56.777 58.000 0.122 0.000 0.934 35 F CB 1.906 40.967 39.000 0.102 0.000 1.215 35 F HN 0.033 nan 8.300 nan 0.000 0.471 36 K N 1.840 122.303 120.400 0.105 0.000 2.221 36 K HA 0.362 4.679 4.320 -0.006 0.000 0.258 36 K C -1.249 175.301 176.600 -0.084 0.000 0.944 36 K CA -0.609 55.569 56.287 -0.182 0.000 0.823 36 K CB 1.523 33.868 32.500 -0.259 0.000 1.113 36 K HN 0.717 nan 8.250 nan 0.000 0.431 37 Q N 3.666 123.367 119.800 -0.164 0.000 2.464 37 Q HA 0.153 4.490 4.340 -0.006 0.000 0.256 37 Q C -1.425 174.524 176.000 -0.085 0.000 1.020 37 Q CA -0.714 55.043 55.803 -0.076 0.000 0.716 37 Q CB 1.096 29.810 28.738 -0.040 0.000 1.230 37 Q HN 0.563 nan 8.270 nan 0.000 0.494 38 D N 2.979 123.344 120.400 -0.058 0.000 2.363 38 D HA -0.009 4.627 4.640 -0.006 0.000 0.263 38 D C 0.080 176.371 176.300 -0.017 0.000 1.258 38 D CA 0.482 54.462 54.000 -0.032 0.000 0.907 38 D CB 0.931 41.723 40.800 -0.013 0.000 1.107 38 D HN 0.535 nan 8.370 nan 0.000 0.495 39 T N 0.546 115.095 114.554 -0.009 0.000 2.591 39 T HA 0.158 4.504 4.350 -0.006 0.000 0.245 39 T C 1.371 176.071 174.700 -0.000 0.000 1.031 39 T CA 0.303 62.403 62.100 0.000 0.000 1.187 39 T CB 0.215 69.091 68.868 0.013 0.000 1.014 39 T HN 0.676 nan 8.240 nan 0.000 0.488 40 G N 3.322 112.119 108.800 -0.005 0.000 2.258 40 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.233 40 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.233 40 G C 0.145 175.040 174.900 -0.010 0.000 1.006 40 G CA 0.330 45.427 45.100 -0.006 0.000 0.620 40 G HN 0.923 nan 8.290 nan 0.000 0.511 41 K N 0.263 120.657 120.400 -0.010 0.000 2.393 41 K HA 0.622 4.938 4.320 -0.006 0.000 0.241 41 K C 0.980 177.569 176.600 -0.018 0.000 1.055 41 K CA -0.371 55.910 56.287 -0.010 0.000 0.951 41 K CB 1.162 33.660 32.500 -0.003 0.000 1.285 41 K HN 0.268 nan 8.250 nan 0.000 0.500 42 G N 0.239 109.031 108.800 -0.013 0.000 2.543 42 G HA2 0.377 4.334 3.960 -0.006 0.000 0.290 42 G HA3 0.377 4.334 3.960 -0.006 0.000 0.290 42 G C -0.655 174.244 174.900 -0.001 0.000 1.310 42 G CA -0.637 44.451 45.100 -0.020 0.000 1.025 42 G HN 0.229 nan 8.290 nan 0.000 0.502 43 L N -0.849 120.371 121.223 -0.005 0.000 2.417 43 L HA 0.456 4.792 4.340 -0.006 0.000 0.268 43 L C 0.159 177.161 176.870 0.220 0.000 1.158 43 L CA 0.141 55.026 54.840 0.075 0.000 0.819 43 L CB 1.607 43.604 42.059 -0.104 0.000 1.112 43 L HN 0.113 nan 8.230 nan 0.000 0.458 44 V N 1.511 121.622 119.914 0.328 0.000 2.733 44 V HA 0.288 4.404 4.120 -0.006 0.000 0.306 44 V C -0.278 175.880 176.094 0.107 0.000 1.084 44 V CA -0.659 61.773 62.300 0.220 0.000 0.905 44 V CB 2.215 34.084 31.823 0.077 0.000 1.010 44 V HN 0.763 nan 8.190 nan 0.000 0.424 45 S N 3.905 119.530 115.700 -0.124 0.000 2.549 45 S HA 0.422 4.888 4.470 -0.006 0.000 0.279 45 S C 0.797 175.214 174.600 -0.304 0.000 1.321 45 S CA -0.222 57.651 58.200 -0.545 0.000 1.054 45 S CB 0.507 63.390 63.200 -0.528 0.000 0.899 45 S HN 0.569 nan 8.310 nan 0.000 0.497 46 L N 3.364 124.393 121.223 -0.324 0.000 2.362 46 L HA 0.358 4.694 4.340 -0.006 0.000 0.204 46 L C 1.107 177.878 176.870 -0.164 0.000 1.060 46 L CA 0.076 54.752 54.840 -0.274 0.000 0.827 46 L CB 0.069 41.877 42.059 -0.418 0.000 1.027 46 L HN 0.612 nan 8.230 nan 0.000 0.474 47 T N -0.341 114.138 114.554 -0.126 0.000 2.893 47 T HA 0.509 4.856 4.350 -0.006 0.000 0.337 47 T C -1.707 172.975 174.700 -0.028 0.000 1.587 47 T CA -0.526 61.549 62.100 -0.041 0.000 1.066 47 T CB 1.530 70.415 68.868 0.029 0.000 1.414 47 T HN -0.116 nan 8.240 nan 0.000 0.488 48 V N 2.336 122.233 119.914 -0.029 0.000 2.769 48 V HA 0.844 4.960 4.120 -0.006 0.000 0.312 48 V C -0.938 175.166 176.094 0.016 0.000 1.061 48 V CA -1.045 61.240 62.300 -0.024 0.000 0.931 48 V CB 1.642 33.403 31.823 -0.103 0.000 1.010 48 V HN 0.807 nan 8.190 nan 0.000 0.433 49 L N 3.127 124.374 121.223 0.041 0.000 2.356 49 L HA 0.647 4.983 4.340 -0.006 0.000 0.277 49 L C 0.397 177.298 176.870 0.052 0.000 0.996 49 L CA -0.308 54.564 54.840 0.053 0.000 0.822 49 L CB 1.961 44.071 42.059 0.084 0.000 1.256 49 L HN 0.572 nan 8.230 nan 0.000 0.413 50 V N -0.741 119.198 119.914 0.042 0.000 2.840 50 V HA 0.132 4.249 4.120 -0.006 0.000 0.234 50 V C 0.419 176.540 176.094 0.044 0.000 1.159 50 V CA 0.192 62.520 62.300 0.048 0.000 1.194 50 V CB 0.034 31.872 31.823 0.025 0.000 0.971 50 V HN 0.670 nan 8.190 nan 0.000 0.494 51 D N 0.628 121.050 120.400 0.036 0.000 2.362 51 D HA 0.016 4.653 4.640 -0.006 0.000 0.238 51 D C 0.994 177.320 176.300 0.043 0.000 1.212 51 D CA 0.240 54.261 54.000 0.035 0.000 0.902 51 D CB 0.719 41.536 40.800 0.028 0.000 1.180 51 D HN 0.165 nan 8.370 nan 0.000 0.445 52 Q N 0.054 119.879 119.800 0.041 0.000 2.234 52 Q HA -0.118 4.219 4.340 -0.006 0.000 0.206 52 Q C -0.316 175.716 176.000 0.053 0.000 0.980 52 Q CA 1.624 57.455 55.803 0.048 0.000 0.869 52 Q CB 0.314 29.075 28.738 0.038 0.000 0.912 52 Q HN 0.158 nan 8.270 nan 0.000 0.436 53 K N 1.234 121.661 120.400 0.045 0.000 2.701 53 K HA 0.246 4.562 4.320 -0.006 0.000 0.212 53 K C -1.488 175.136 176.600 0.040 0.000 1.035 53 K CA -0.341 55.973 56.287 0.045 0.000 1.048 53 K CB 1.220 33.743 32.500 0.037 0.000 1.234 53 K HN 0.019 nan 8.250 nan 0.000 0.540 54 D N 1.433 121.862 120.400 0.047 0.000 2.326 54 D HA 0.413 5.049 4.640 -0.006 0.000 0.248 54 D C -0.967 175.358 176.300 0.042 0.000 1.001 54 D CA -0.298 53.727 54.000 0.041 0.000 0.961 54 D CB 1.420 42.246 40.800 0.044 0.000 1.183 54 D HN 0.138 nan 8.370 nan 0.000 0.502 55 K N 1.129 121.549 120.400 0.032 0.000 2.616 55 K HA 0.325 4.641 4.320 -0.006 0.000 0.255 55 K C -1.246 175.366 176.600 0.021 0.000 0.995 55 K CA -0.502 55.801 56.287 0.026 0.000 0.860 55 K CB 0.986 33.491 32.500 0.008 0.000 1.264 55 K HN 0.586 nan 8.250 nan 0.000 0.451 56 T N -1.093 113.479 114.554 0.029 0.000 2.927 56 T HA 0.673 5.020 4.350 -0.006 0.000 0.286 56 T C -0.431 174.282 174.700 0.022 0.000 1.040 56 T CA -0.780 61.335 62.100 0.025 0.000 1.010 56 T CB 1.724 70.612 68.868 0.033 0.000 1.177 56 T HN 0.245 nan 8.240 nan 0.000 0.546 57 S N 1.362 117.077 115.700 0.024 0.000 2.668 57 S HA 0.488 4.955 4.470 -0.006 0.000 0.277 57 S C -1.109 173.520 174.600 0.048 0.000 1.170 57 S CA -0.836 57.382 58.200 0.029 0.000 0.994 57 S CB 1.065 64.269 63.200 0.007 0.000 1.051 57 S HN 0.784 nan 8.310 nan 0.000 0.484 58 N N 2.231 120.987 118.700 0.093 0.000 2.976 58 N HA 0.436 5.173 4.740 -0.006 0.000 0.255 58 N C 0.931 176.515 175.510 0.124 0.000 1.312 58 N CA 0.872 53.997 53.050 0.126 0.000 0.897 58 N CB 0.206 38.800 38.487 0.179 0.000 1.184 58 N HN 0.894 nan 8.380 nan 0.000 0.497 59 G N 2.449 111.274 108.800 0.043 0.000 2.815 59 G HA2 -0.366 3.591 3.960 -0.006 0.000 0.326 59 G HA3 -0.366 3.591 3.960 -0.006 0.000 0.326 59 G C 0.395 175.258 174.900 -0.062 0.000 1.191 59 G CA 0.344 45.438 45.100 -0.011 0.000 0.965 59 G HN 0.600 nan 8.290 nan 0.000 0.564 63 S N 1.449 117.207 115.700 0.096 0.000 2.572 63 S HA 0.985 5.452 4.470 -0.006 0.000 0.274 63 S C -1.179 173.432 174.600 0.018 0.000 1.150 63 S CA -0.406 57.812 58.200 0.031 0.000 0.944 63 S CB 2.008 65.192 63.200 -0.028 0.000 1.071 63 S HN 1.203 nan 8.310 nan 0.000 0.479 64 A N 2.050 124.881 122.820 0.017 0.000 2.469 64 A HA 1.001 5.317 4.320 -0.006 0.000 0.299 64 A C -0.134 177.495 177.584 0.075 0.000 1.098 64 A CA -0.761 51.297 52.037 0.034 0.000 0.737 64 A CB 1.647 20.676 19.000 0.048 0.000 1.312 64 A HN 1.605 nan 8.150 nan 0.000 0.414 65 T N -1.026 113.593 114.554 0.110 0.000 2.900 65 T HA 0.656 5.003 4.350 -0.006 0.000 0.295 65 T C -1.102 173.655 174.700 0.096 0.000 1.044 65 T CA -0.543 61.606 62.100 0.082 0.000 0.995 65 T CB 1.318 70.221 68.868 0.060 0.000 1.072 65 T HN 1.197 nan 8.240 nan 0.000 0.473 66 L N 1.540 122.813 121.223 0.082 0.000 2.385 66 L HA 0.797 5.134 4.340 -0.006 0.000 0.273 66 L C -1.636 175.288 176.870 0.090 0.000 0.990 66 L CA -0.249 54.648 54.840 0.094 0.000 0.821 66 L CB 2.066 44.184 42.059 0.098 0.000 1.279 66 L HN 0.852 nan 8.230 nan 0.000 0.412 67 D N 3.243 123.712 120.400 0.116 0.000 2.358 67 D HA 0.270 4.907 4.640 -0.006 0.000 0.253 67 D C 0.312 176.695 176.300 0.137 0.000 1.288 67 D CA -0.235 53.835 54.000 0.116 0.000 0.950 67 D CB 1.134 42.005 40.800 0.119 0.000 1.197 67 D HN 0.612 nan 8.370 nan 0.000 0.550 68 K N 1.346 121.826 120.400 0.133 0.000 2.097 68 K HA -0.104 4.212 4.320 -0.006 0.000 0.205 68 K C 0.774 177.409 176.600 0.057 0.000 1.050 68 K CA 0.953 57.326 56.287 0.143 0.000 0.938 68 K CB 0.275 32.853 32.500 0.130 0.000 0.718 68 K HN 0.258 nan 8.250 nan 0.000 0.442 69 D N 0.665 121.093 120.400 0.046 0.000 2.228 69 D HA -0.151 4.485 4.640 -0.006 0.000 0.203 69 D C 1.357 177.656 176.300 -0.002 0.000 0.988 69 D CA 1.344 55.356 54.000 0.020 0.000 0.864 69 D CB 0.041 40.856 40.800 0.025 0.000 0.928 69 D HN 0.304 nan 8.370 nan 0.000 0.469 70 A N -0.623 122.202 122.820 0.009 0.000 2.431 70 A HA 0.169 4.486 4.320 -0.006 0.000 0.239 70 A C 0.376 177.913 177.584 -0.078 0.000 1.230 70 A CA -0.232 51.798 52.037 -0.012 0.000 0.928 70 A CB 0.066 19.093 19.000 0.045 0.000 1.006 70 A HN 0.046 nan 8.150 nan 0.000 0.520 71 K N 0.832 121.147 120.400 -0.141 0.000 3.689 71 K HA -0.213 4.103 4.320 -0.006 0.000 0.276 71 K C -0.454 175.921 176.600 -0.375 0.000 0.932 71 K CA 1.165 57.127 56.287 -0.542 0.000 0.758 71 K CB -1.658 30.319 32.500 -0.870 0.000 1.500 71 K HN 0.865 nan 8.250 nan 0.000 0.448 72 H N -0.897 118.157 119.070 -0.026 0.000 3.029 72 H HA 0.398 4.950 4.556 -0.006 0.000 0.358 72 H C -1.722 173.743 175.328 0.228 0.000 1.129 72 H CA -0.583 55.527 56.048 0.103 0.000 1.230 72 H CB 2.141 31.928 29.762 0.042 0.000 1.827 72 H HN 0.173 nan 8.280 nan 0.000 0.530 73 S N 2.922 118.583 115.700 -0.064 0.000 2.541 73 S HA 0.465 4.932 4.470 -0.006 0.000 0.280 73 S C -0.991 173.621 174.600 0.020 0.000 1.112 73 S CA -0.343 57.842 58.200 -0.025 0.000 0.925 73 S CB 1.706 65.051 63.200 0.243 0.000 1.067 73 S HN 0.776 nan 8.310 nan 0.000 0.479 74 T N 2.123 116.693 114.554 0.028 0.000 2.841 74 T HA 0.694 5.041 4.350 -0.006 0.000 0.283 74 T C -1.058 173.600 174.700 -0.070 0.000 1.000 74 T CA -0.758 61.359 62.100 0.029 0.000 0.977 74 T CB 1.305 70.139 68.868 -0.055 0.000 0.979 74 T HN 0.521 nan 8.240 nan 0.000 0.446 75 L N 3.771 124.716 121.223 -0.463 0.000 2.296 75 L HA 0.502 4.838 4.340 -0.006 0.000 0.286 75 L C -0.523 176.078 176.870 -0.449 0.000 1.023 75 L CA -0.397 54.029 54.840 -0.691 0.000 0.812 75 L CB 0.759 41.880 42.059 -1.564 0.000 1.223 75 L HN 0.787 nan 8.230 nan 0.000 0.421 76 H N 5.896 124.812 119.070 -0.256 0.000 2.463 76 H HA 0.500 5.052 4.556 -0.006 0.000 0.332 76 H C -0.836 174.406 175.328 -0.144 0.000 1.127 76 H CA -0.546 55.400 56.048 -0.170 0.000 1.238 76 H CB 2.014 31.712 29.762 -0.108 0.000 1.478 76 H HN 0.504 nan 8.280 nan 0.000 0.499 77 I N 2.561 123.103 120.570 -0.047 0.000 2.410 77 I HA 0.113 4.279 4.170 -0.006 0.000 0.286 77 I C -0.010 176.067 176.117 -0.068 0.000 1.009 77 I CA -0.490 60.764 61.300 -0.076 0.000 1.111 77 I CB 1.741 39.670 38.000 -0.118 0.000 1.262 77 I HN 0.420 nan 8.210 nan 0.000 0.443 78 T N 4.710 119.213 114.554 -0.084 0.000 2.806 78 T HA 0.483 4.829 4.350 -0.006 0.000 0.290 78 T C 0.576 175.222 174.700 -0.089 0.000 0.966 78 T CA -0.267 61.791 62.100 -0.070 0.000 1.060 78 T CB 1.348 70.177 68.868 -0.066 0.000 0.927 78 T HN 0.862 nan 8.240 nan 0.000 0.485 79 A N 3.140 125.922 122.820 -0.064 0.000 2.251 79 A HA -0.106 4.210 4.320 -0.006 0.000 0.283 79 A C 0.850 178.393 177.584 -0.069 0.000 1.415 79 A CA 0.353 52.354 52.037 -0.060 0.000 0.742 79 A CB -2.440 16.525 19.000 -0.057 0.000 1.151 79 A HN 1.242 nan 8.150 nan 0.000 0.354 80 T N -0.790 113.728 114.554 -0.060 0.000 2.934 80 T HA 0.418 4.765 4.350 -0.006 0.000 0.321 80 T C 0.454 175.133 174.700 -0.034 0.000 1.080 80 T CA 0.432 62.503 62.100 -0.049 0.000 1.132 80 T CB 0.857 69.704 68.868 -0.035 0.000 1.039 80 T HN 0.783 nan 8.240 nan 0.000 0.543 81 L N 1.850 123.062 121.223 -0.019 0.000 2.286 81 L HA 0.430 4.766 4.340 -0.006 0.000 0.265 81 L C 1.609 178.487 176.870 0.013 0.000 1.012 81 L CA -1.228 53.607 54.840 -0.008 0.000 0.818 81 L CB 1.309 43.362 42.059 -0.010 0.000 1.337 81 L HN 0.577 nan 8.230 nan 0.000 0.438 82 L N 0.105 121.333 121.223 0.008 0.000 2.201 82 L HA -0.156 4.180 4.340 -0.006 0.000 0.212 82 L C 1.425 178.315 176.870 0.034 0.000 1.105 82 L CA 0.978 55.827 54.840 0.015 0.000 0.775 82 L CB -0.266 41.792 42.059 -0.002 0.000 0.913 82 L HN 0.710 nan 8.230 nan 0.000 0.440 83 D N -0.073 120.349 120.400 0.036 0.000 2.263 83 D HA -0.174 4.462 4.640 -0.006 0.000 0.208 83 D C 1.392 177.747 176.300 0.093 0.000 0.971 83 D CA 0.853 54.885 54.000 0.053 0.000 0.867 83 D CB 0.033 40.861 40.800 0.047 0.000 0.929 83 D HN 0.224 nan 8.370 nan 0.000 0.492 84 D N -0.623 119.847 120.400 0.118 0.000 2.363 84 D HA -0.031 4.605 4.640 -0.006 0.000 0.226 84 D C 0.015 176.464 176.300 0.250 0.000 1.020 84 D CA 0.459 54.591 54.000 0.221 0.000 0.892 84 D CB -0.213 40.707 40.800 0.200 0.000 0.900 84 D HN 0.075 nan 8.370 nan 0.000 0.531 85 T N 1.469 116.112 114.554 0.149 0.000 2.840 85 T HA 0.466 4.812 4.350 -0.006 0.000 0.276 85 T C 0.255 175.020 174.700 0.108 0.000 0.912 85 T CA -0.129 62.053 62.100 0.137 0.000 1.116 85 T CB 0.274 69.194 68.868 0.086 0.000 0.895 85 T HN 0.093 nan 8.240 nan 0.000 0.570 86 A N 3.111 126.014 122.820 0.138 0.000 2.515 86 A HA 0.808 5.125 4.320 -0.006 0.000 0.299 86 A C -0.300 177.295 177.584 0.018 0.000 1.179 86 A CA -1.011 51.020 52.037 -0.010 0.000 0.656 86 A CB 1.015 19.897 19.000 -0.196 0.000 1.306 86 A HN 0.452 nan 8.150 nan 0.000 0.459 87 T N 0.929 115.437 114.554 -0.077 0.000 2.795 87 T HA 0.590 4.936 4.350 -0.006 0.000 0.282 87 T C -1.435 173.215 174.700 -0.084 0.000 0.980 87 T CA 0.312 62.434 62.100 0.037 0.000 1.012 87 T CB 0.294 69.192 68.868 0.051 0.000 0.936 87 T HN 0.323 nan 8.240 nan 0.000 0.457 88 Y N 2.171 122.577 120.300 0.177 0.000 2.331 88 Y HA 0.564 5.110 4.550 -0.007 0.000 0.338 88 Y C 0.143 176.255 175.900 0.353 0.000 0.976 88 Y CA -1.157 57.104 58.100 0.269 0.000 1.137 88 Y CB 0.681 39.287 38.460 0.243 0.000 1.172 88 Y HN 0.486 nan 8.280 nan 0.000 0.478 89 I N 3.180 124.024 120.570 0.457 0.000 2.406 89 I HA 0.290 4.456 4.170 -0.006 0.000 0.290 89 I C -0.690 175.551 176.117 0.208 0.000 0.999 89 I CA -0.607 60.879 61.300 0.310 0.000 1.124 89 I CB 1.335 39.467 38.000 0.220 0.000 1.289 89 I HN 0.589 nan 8.210 nan 0.000 0.441 90 c N 7.936 126.471 118.600 -0.108 0.000 2.325 90 c HA 0.688 5.254 4.570 -0.006 0.000 0.347 90 c C 0.074 174.002 174.090 -0.269 0.000 1.263 90 c CA -0.343 55.660 56.329 -0.545 0.000 1.806 90 c CB -0.081 41.989 42.510 -0.734 0.000 2.405 90 c HN 0.606 nan 8.230 nan 0.000 0.537 91 V N 7.184 126.941 119.914 -0.262 0.000 2.588 91 V HA 0.832 4.948 4.120 -0.006 0.000 0.304 91 V C -0.764 175.136 176.094 -0.324 0.000 1.042 91 V CA -0.310 61.794 62.300 -0.327 0.000 0.877 91 V CB 1.653 33.169 31.823 -0.512 0.000 0.996 91 V HN 0.627 nan 8.190 nan 0.000 0.425 92 V N 4.728 124.429 119.914 -0.355 0.000 2.483 92 V HA 0.851 4.967 4.120 -0.006 0.000 0.295 92 V C 0.948 176.836 176.094 -0.343 0.000 1.035 92 V CA 0.183 62.237 62.300 -0.410 0.000 0.896 92 V CB 1.485 32.993 31.823 -0.525 0.000 0.986 92 V HN 1.219 nan 8.190 nan 0.000 0.447 93 G N 1.570 110.019 108.800 -0.585 0.000 2.372 93 G HA2 0.517 4.474 3.960 -0.006 0.000 0.323 93 G HA3 0.517 4.474 3.960 -0.006 0.000 0.323 93 G C 0.050 174.706 174.900 -0.406 0.000 1.152 93 G CA -0.363 44.384 45.100 -0.589 0.000 0.906 93 G HN 0.833 nan 8.290 nan 0.000 0.460 94 D N 0.730 121.044 120.400 -0.144 0.000 2.339 94 D HA 0.098 4.734 4.640 -0.006 0.000 0.217 94 D C 0.917 177.185 176.300 -0.053 0.000 1.050 94 D CA 0.036 53.983 54.000 -0.088 0.000 0.856 94 D CB 0.587 41.390 40.800 0.004 0.000 0.922 94 D HN 0.298 nan 8.370 nan 0.000 0.518 95 R N -1.780 118.693 120.500 -0.045 0.000 2.817 95 R HA 0.638 4.974 4.340 -0.006 0.000 0.268 95 R C 0.375 176.708 176.300 0.055 0.000 1.027 95 R CA -0.664 55.438 56.100 0.004 0.000 0.928 95 R CB 1.884 32.195 30.300 0.019 0.000 1.228 95 R HN -0.038 nan 8.270 nan 0.000 0.469 96 G N 0.180 109.020 108.800 0.066 0.000 3.591 96 G HA2 0.246 4.203 3.960 -0.006 0.000 0.282 96 G HA3 0.246 4.203 3.960 -0.006 0.000 0.282 96 G C -0.498 174.441 174.900 0.066 0.000 1.238 96 G CA 0.365 45.521 45.100 0.094 0.000 0.993 96 G HN 0.488 nan 8.290 nan 0.000 0.542 97 S N -2.744 112.995 115.700 0.065 0.000 2.636 97 S HA 0.589 5.056 4.470 -0.006 0.000 0.268 97 S C 1.133 175.760 174.600 0.044 0.000 1.159 97 S CA 0.213 58.439 58.200 0.043 0.000 0.815 97 S CB 0.880 64.098 63.200 0.029 0.000 1.130 97 S HN 0.721 nan 8.310 nan 0.000 0.471 98 A N 0.370 123.209 122.820 0.031 0.000 2.093 98 A HA -0.005 4.311 4.320 -0.006 0.000 0.222 98 A C 1.801 179.400 177.584 0.025 0.000 1.162 98 A CA 1.783 53.836 52.037 0.028 0.000 0.655 98 A CB -1.220 17.792 19.000 0.020 0.000 0.805 98 A HN 0.831 nan 8.150 nan 0.000 0.461 99 L N -0.788 120.449 121.223 0.023 0.000 2.552 99 L HA 0.096 4.432 4.340 -0.006 0.000 0.227 99 L C 1.737 178.618 176.870 0.018 0.000 1.146 99 L CA -0.085 54.766 54.840 0.018 0.000 0.858 99 L CB -0.744 41.325 42.059 0.016 0.000 0.969 99 L HN 0.425 nan 8.230 nan 0.000 0.451 104 L N 2.988 124.056 121.223 -0.258 0.000 2.350 104 L HA 0.453 4.789 4.340 -0.006 0.000 0.275 104 L C -0.219 176.290 176.870 -0.603 0.000 1.099 104 L CA -0.508 54.106 54.840 -0.375 0.000 0.808 104 L CB 0.634 42.453 42.059 -0.400 0.000 1.149 104 L HN 0.513 nan 8.230 nan 0.000 0.442 105 H N 2.456 121.258 119.070 -0.446 0.000 2.860 105 H HA 0.388 4.940 4.556 -0.006 0.000 0.312 105 H C -1.073 174.058 175.328 -0.329 0.000 0.995 105 H CA -0.296 55.597 56.048 -0.258 0.000 1.311 105 H CB 0.804 30.468 29.762 -0.163 0.000 1.478 105 H HN 0.242 nan 8.280 nan 0.000 0.508 106 F N 1.246 121.191 119.950 -0.009 0.000 2.394 106 F HA 0.457 4.980 4.527 -0.006 0.000 0.340 106 F C 1.401 177.189 175.800 -0.019 0.000 1.105 106 F CA -0.534 57.438 58.000 -0.047 0.000 1.124 106 F CB 1.360 40.306 39.000 -0.089 0.000 1.145 106 F HN 0.568 nan 8.300 nan 0.000 0.505 107 G N 0.624 109.504 108.800 0.134 0.000 2.507 107 G HA2 0.433 4.390 3.960 -0.006 0.000 0.271 107 G HA3 0.433 4.390 3.960 -0.006 0.000 0.271 107 G C 0.557 175.527 174.900 0.117 0.000 1.189 107 G CA -0.307 44.851 45.100 0.097 0.000 0.859 107 G HN 0.901 nan 8.290 nan 0.000 0.542 108 A N 0.023 122.900 122.820 0.095 0.000 2.209 108 A HA 0.503 4.819 4.320 -0.006 0.000 0.212 108 A C 1.571 179.211 177.584 0.094 0.000 1.158 108 A CA 1.463 53.548 52.037 0.079 0.000 0.742 108 A CB -0.932 18.107 19.000 0.065 0.000 0.790 108 A HN 2.568 nan 8.150 nan 0.000 0.472 109 G N -2.561 106.315 108.800 0.127 0.000 2.699 109 G HA2 0.068 4.024 3.960 -0.006 0.000 0.686 109 G HA3 0.068 4.024 3.960 -0.006 0.000 0.686 109 G C -0.435 174.578 174.900 0.189 0.000 1.301 109 G CA -0.362 44.842 45.100 0.173 0.000 0.816 109 G HN 0.641 nan 8.290 nan 0.000 0.595 110 T N 1.136 115.843 114.554 0.255 0.000 2.807 110 T HA 0.552 4.898 4.350 -0.006 0.000 0.279 110 T C 0.166 175.012 174.700 0.244 0.000 0.993 110 T CA -0.307 61.929 62.100 0.227 0.000 0.970 110 T CB 1.653 70.657 68.868 0.227 0.000 0.950 110 T HN 0.682 nan 8.240 nan 0.000 0.441 111 Q N 3.566 123.470 119.800 0.173 0.000 2.390 111 Q HA 0.414 4.751 4.340 -0.006 0.000 0.249 111 Q C -1.200 174.893 176.000 0.154 0.000 0.996 111 Q CA -0.704 55.197 55.803 0.164 0.000 0.899 111 Q CB 0.446 29.251 28.738 0.112 0.000 1.216 111 Q HN 0.484 nan 8.270 nan 0.000 0.465 112 L N 5.975 127.324 121.223 0.210 0.000 2.262 112 L HA 0.441 4.777 4.340 -0.006 0.000 0.288 112 L C -1.384 175.565 176.870 0.132 0.000 1.035 112 L CA -0.212 54.717 54.840 0.148 0.000 0.820 112 L CB 0.883 43.019 42.059 0.128 0.000 1.204 112 L HN 0.560 nan 8.230 nan 0.000 0.424 113 I N 5.964 126.585 120.570 0.086 0.000 2.321 113 I HA 0.286 4.452 4.170 -0.006 0.000 0.291 113 I C -0.331 175.817 176.117 0.052 0.000 0.998 113 I CA -0.340 61.003 61.300 0.072 0.000 1.227 113 I CB 1.557 39.594 38.000 0.062 0.000 1.368 113 I HN 0.221 nan 8.210 nan 0.000 0.466 114 V N 7.502 127.446 119.914 0.050 0.000 2.304 114 V HA 0.314 4.431 4.120 -0.006 0.000 0.269 114 V C 0.351 176.456 176.094 0.017 0.000 1.036 114 V CA -0.665 61.653 62.300 0.030 0.000 0.840 114 V CB 0.208 32.051 31.823 0.033 0.000 1.036 114 V HN 0.587 nan 8.190 nan 0.000 0.466 115 I N 4.537 125.115 120.570 0.012 0.000 2.529 115 I HA 0.503 4.670 4.170 -0.006 0.000 0.284 115 I C -2.060 174.047 176.117 -0.017 0.000 1.082 115 I CA -1.873 59.429 61.300 0.003 0.000 1.406 115 I CB 0.991 38.999 38.000 0.014 0.000 1.405 115 I HN 0.324 nan 8.210 nan 0.000 0.548 116 P HA 0.114 nan 4.420 nan 0.000 0.277 116 P C -1.035 176.227 177.300 -0.063 0.000 1.240 116 P CA -0.117 62.946 63.100 -0.062 0.000 0.798 116 P CB 0.936 32.576 31.700 -0.101 0.000 0.979 117 D N 1.818 122.180 120.400 -0.063 0.000 2.256 117 D HA 0.303 4.939 4.640 -0.006 0.000 0.250 117 D C -0.245 176.004 176.300 -0.085 0.000 1.093 117 D CA -0.222 53.744 54.000 -0.056 0.000 0.882 117 D CB 0.386 41.162 40.800 -0.040 0.000 1.185 117 D HN 0.234 nan 8.370 nan 0.000 0.437 118 I N 1.233 121.756 120.570 -0.078 0.000 2.493 118 I HA 0.235 4.402 4.170 -0.006 0.000 0.279 118 I C 0.614 176.702 176.117 -0.047 0.000 1.045 118 I CA -0.723 60.520 61.300 -0.096 0.000 1.106 118 I CB 1.574 39.485 38.000 -0.149 0.000 1.216 118 I HN 0.142 nan 8.210 nan 0.000 0.459 119 Q N 3.448 123.230 119.800 -0.030 0.000 2.167 119 Q HA 0.021 4.357 4.340 -0.006 0.000 0.202 119 Q C 0.025 176.029 176.000 0.008 0.000 0.970 119 Q CA 1.227 57.026 55.803 -0.006 0.000 0.855 119 Q CB 0.076 28.814 28.738 0.000 0.000 0.911 119 Q HN 0.740 nan 8.270 nan 0.000 0.438 120 N N 1.242 119.953 118.700 0.018 0.000 2.573 120 N HA 0.306 5.043 4.740 -0.006 0.000 0.262 120 N C -2.861 172.673 175.510 0.040 0.000 1.029 120 N CA -1.218 51.853 53.050 0.035 0.000 0.882 120 N CB 1.584 40.101 38.487 0.050 0.000 1.204 120 N HN -0.057 nan 8.380 nan 0.000 0.519 121 P HA 0.317 nan 4.420 nan 0.000 0.278 121 P C -0.831 176.494 177.300 0.042 0.000 1.258 121 P CA -0.065 63.045 63.100 0.017 0.000 0.811 121 P CB 1.283 32.997 31.700 0.024 0.000 1.063 122 D N 0.382 120.809 120.400 0.045 0.000 2.735 122 D HA 0.283 4.919 4.640 -0.006 0.000 0.291 122 D C -2.582 173.763 176.300 0.074 0.000 1.205 122 D CA -1.803 52.236 54.000 0.064 0.000 0.777 122 D CB 0.061 40.913 40.800 0.087 0.000 1.234 122 D HN 0.041 nan 8.370 nan 0.000 0.520 123 P HA 0.330 nan 4.420 nan 0.000 0.261 123 P C -0.960 176.379 177.300 0.066 0.000 1.183 123 P CA 0.121 63.299 63.100 0.129 0.000 0.761 123 P CB 0.942 32.743 31.700 0.168 0.000 0.785 124 A N 2.849 125.674 122.820 0.009 0.000 2.605 124 A HA 0.599 4.915 4.320 -0.006 0.000 0.294 124 A C -1.554 175.773 177.584 -0.429 0.000 1.062 124 A CA -0.499 51.359 52.037 -0.297 0.000 0.682 124 A CB 1.261 20.077 19.000 -0.306 0.000 1.278 124 A HN 0.223 nan 8.150 nan 0.000 0.410 125 V N 1.897 121.374 119.914 -0.728 0.000 2.443 125 V HA 0.528 4.644 4.120 -0.006 0.000 0.293 125 V C -1.465 174.355 176.094 -0.458 0.000 1.021 125 V CA -0.378 61.656 62.300 -0.443 0.000 0.848 125 V CB 0.818 32.470 31.823 -0.286 0.000 0.998 125 V HN 0.731 nan 8.190 nan 0.000 0.424 126 Y N 2.188 122.516 120.300 0.046 0.000 2.409 126 Y HA 0.588 5.134 4.550 -0.006 0.000 0.339 126 Y C 0.293 176.250 175.900 0.094 0.000 1.033 126 Y CA -0.774 57.350 58.100 0.040 0.000 1.094 126 Y CB 1.665 40.158 38.460 0.056 0.000 1.210 126 Y HN 0.583 nan 8.280 nan 0.000 0.456 127 Q N 2.299 122.241 119.800 0.236 0.000 2.278 127 Q HA 0.581 4.917 4.340 -0.006 0.000 0.257 127 Q C -1.910 174.189 176.000 0.166 0.000 0.928 127 Q CA -0.657 55.260 55.803 0.190 0.000 0.932 127 Q CB 0.702 29.522 28.738 0.138 0.000 1.221 127 Q HN 0.624 nan 8.270 nan 0.000 0.434 128 L N 3.581 124.900 121.223 0.159 0.000 2.346 128 L HA 0.562 4.899 4.340 -0.006 0.000 0.276 128 L C -0.412 176.514 176.870 0.094 0.000 1.006 128 L CA -0.262 54.646 54.840 0.113 0.000 0.817 128 L CB 1.946 44.069 42.059 0.107 0.000 1.272 128 L HN 0.603 nan 8.230 nan 0.000 0.421 129 R N 0.751 121.291 120.500 0.067 0.000 2.532 129 R HA 0.321 4.658 4.340 -0.006 0.000 0.295 129 R C -0.983 175.338 176.300 0.035 0.000 0.968 129 R CA -1.079 55.054 56.100 0.055 0.000 0.916 129 R CB 1.594 31.925 30.300 0.051 0.000 1.124 129 R HN 0.513 nan 8.270 nan 0.000 0.463 130 D N 1.174 121.591 120.400 0.028 0.000 2.417 130 D HA -0.053 4.583 4.640 -0.006 0.000 0.250 130 D C 1.065 177.370 176.300 0.009 0.000 1.166 130 D CA 0.338 54.344 54.000 0.010 0.000 0.881 130 D CB 1.124 41.928 40.800 0.005 0.000 1.164 130 D HN 0.571 nan 8.370 nan 0.000 0.467 131 S N 3.753 119.454 115.700 0.002 0.000 2.374 131 S HA -0.250 4.217 4.470 -0.006 0.000 0.227 131 S C 1.025 175.626 174.600 0.002 0.000 1.037 131 S CA 0.914 59.115 58.200 0.002 0.000 1.024 131 S CB -0.154 63.044 63.200 -0.003 0.000 0.861 131 S HN 0.549 nan 8.310 nan 0.000 0.456 132 K N 2.245 122.645 120.400 -0.001 0.000 2.285 132 K HA 0.353 4.669 4.320 -0.006 0.000 0.286 132 K C -0.003 176.601 176.600 0.006 0.000 1.072 132 K CA -0.145 56.143 56.287 0.001 0.000 0.913 132 K CB 0.364 32.862 32.500 -0.003 0.000 1.067 132 K HN 0.269 nan 8.250 nan 0.000 0.479 137 S N -0.200 115.575 115.700 0.125 0.000 2.651 137 S HA 0.824 5.290 4.470 -0.006 0.000 0.279 137 S C -0.591 174.127 174.600 0.196 0.000 1.148 137 S CA -0.692 57.593 58.200 0.142 0.000 0.837 137 S CB 1.969 65.263 63.200 0.158 0.000 1.138 137 S HN 0.493 nan 8.310 nan 0.000 0.478 138 V N -2.495 117.541 119.914 0.203 0.000 3.126 138 V HA 0.858 4.975 4.120 -0.006 0.000 0.314 138 V C -0.662 175.635 176.094 0.339 0.000 1.138 138 V CA -0.944 61.531 62.300 0.293 0.000 1.034 138 V CB 1.029 32.974 31.823 0.204 0.000 1.075 138 V HN 1.151 nan 8.190 nan 0.000 0.442 139 c N 2.693 121.560 118.600 0.445 0.000 2.322 139 c HA 0.730 5.296 4.570 -0.006 0.000 0.324 139 c C -0.211 174.188 174.090 0.514 0.000 1.284 139 c CA -0.351 56.255 56.329 0.462 0.000 1.606 139 c CB 0.204 43.042 42.510 0.546 0.000 2.251 139 c HN 0.856 nan 8.230 nan 0.000 0.502 140 L N 4.882 126.344 121.223 0.398 0.000 2.262 140 L HA 0.550 4.886 4.340 -0.006 0.000 0.288 140 L C -0.659 176.373 176.870 0.271 0.000 1.035 140 L CA -0.103 54.952 54.840 0.358 0.000 0.820 140 L CB 0.095 42.341 42.059 0.311 0.000 1.204 140 L HN 0.604 nan 8.230 nan 0.000 0.424 141 F N 4.931 124.830 119.950 -0.085 0.000 2.411 141 F HA 0.667 5.192 4.527 -0.004 0.000 0.350 141 F C 0.048 175.880 175.800 0.053 0.000 1.114 141 F CA -0.128 57.669 58.000 -0.339 0.000 1.135 141 F CB 0.919 39.212 39.000 -1.179 0.000 1.120 141 F HN 0.577 nan 8.300 nan 0.000 0.495 142 T N 4.056 118.549 114.554 -0.101 0.000 2.840 142 T HA 0.344 4.690 4.350 -0.006 0.000 0.317 142 T C -1.109 173.415 174.700 -0.293 0.000 1.401 142 T CA -0.424 61.538 62.100 -0.230 0.000 1.028 142 T CB 0.941 69.823 68.868 0.022 0.000 1.317 142 T HN 0.561 nan 8.240 nan 0.000 0.495 143 D N 0.513 120.632 120.400 -0.468 0.000 3.012 143 D HA -0.135 4.502 4.640 -0.006 0.000 0.222 143 D C -0.039 176.089 176.300 -0.287 0.000 1.167 143 D CA 1.434 55.252 54.000 -0.303 0.000 0.854 143 D CB -2.122 38.671 40.800 -0.011 0.000 1.107 143 D HN 0.486 nan 8.370 nan 0.000 0.421 144 F N 0.492 120.273 119.950 -0.281 0.000 2.378 144 F HA 0.479 5.004 4.527 -0.003 0.000 0.319 144 F C 1.005 176.714 175.800 -0.151 0.000 1.155 144 F CA -1.411 56.458 58.000 -0.219 0.000 1.157 144 F CB 0.491 39.277 39.000 -0.357 0.000 1.252 144 F HN -0.188 nan 8.300 nan 0.000 0.550 145 D N -0.363 120.124 120.400 0.145 0.000 2.329 145 D HA 0.118 4.754 4.640 -0.006 0.000 0.246 145 D C 0.048 176.457 176.300 0.182 0.000 1.111 145 D CA -0.641 53.403 54.000 0.073 0.000 0.941 145 D CB 1.165 41.996 40.800 0.052 0.000 1.169 145 D HN 0.603 nan 8.370 nan 0.000 0.441 146 S N 0.330 116.081 115.700 0.086 0.000 3.033 146 S HA -0.003 4.463 4.470 -0.006 0.000 0.258 146 S C 0.486 175.139 174.600 0.088 0.000 1.207 146 S CA -0.450 57.816 58.200 0.110 0.000 1.248 146 S CB -0.297 62.931 63.200 0.046 0.000 0.932 146 S HN 0.419 nan 8.310 nan 0.000 0.472 147 Q N 0.659 120.519 119.800 0.099 0.000 2.189 147 Q HA 0.197 4.533 4.340 -0.006 0.000 0.223 147 Q C -0.260 175.781 176.000 0.068 0.000 0.828 147 Q CA 0.281 56.125 55.803 0.070 0.000 0.967 147 Q CB 0.932 29.704 28.738 0.057 0.000 1.139 147 Q HN 0.477 nan 8.270 nan 0.000 0.497 148 T N 1.564 116.169 114.554 0.085 0.000 2.824 148 T HA 0.442 4.788 4.350 -0.006 0.000 0.280 148 T C -0.020 174.673 174.700 -0.012 0.000 0.995 148 T CA -0.539 61.571 62.100 0.016 0.000 1.009 148 T CB 1.338 70.168 68.868 -0.064 0.000 0.955 148 T HN -0.045 nan 8.240 nan 0.000 0.452 149 N N 1.228 119.921 118.700 -0.010 0.000 2.319 149 N HA 0.508 5.244 4.740 -0.006 0.000 0.305 149 N C -1.095 174.423 175.510 0.013 0.000 1.103 149 N CA -0.475 52.581 53.050 0.011 0.000 0.815 149 N CB 2.336 40.845 38.487 0.038 0.000 1.288 149 N HN 0.266 nan 8.380 nan 0.000 0.493 150 V N 1.582 121.529 119.914 0.055 0.000 2.333 150 V HA 0.244 4.361 4.120 -0.006 0.000 0.274 150 V C 0.431 176.597 176.094 0.121 0.000 1.028 150 V CA -0.655 61.723 62.300 0.129 0.000 0.851 150 V CB 0.952 32.912 31.823 0.227 0.000 1.000 150 V HN 0.560 nan 8.190 nan 0.000 0.456 151 S N 4.352 120.111 115.700 0.099 0.000 2.576 151 S HA 0.273 4.739 4.470 -0.006 0.000 0.276 151 S C 0.010 174.645 174.600 0.058 0.000 1.339 151 S CA -0.632 57.606 58.200 0.063 0.000 1.039 151 S CB 0.649 63.871 63.200 0.036 0.000 0.902 151 S HN 0.698 nan 8.310 nan 0.000 0.516 152 Q N 1.597 121.418 119.800 0.035 0.000 2.261 152 Q HA 0.190 4.526 4.340 -0.006 0.000 0.252 152 Q C 0.310 176.292 176.000 -0.030 0.000 0.915 152 Q CA -0.201 55.610 55.803 0.013 0.000 0.915 152 Q CB 1.176 29.926 28.738 0.020 0.000 1.204 152 Q HN 0.732 nan 8.270 nan 0.000 0.421 153 S N 1.828 117.484 115.700 -0.074 0.000 2.715 153 S HA -0.152 4.314 4.470 -0.006 0.000 0.318 153 S C 0.679 175.222 174.600 -0.094 0.000 1.242 153 S CA 0.393 58.523 58.200 -0.116 0.000 1.044 153 S CB 0.218 63.299 63.200 -0.198 0.000 0.760 153 S HN 0.565 nan 8.310 nan 0.000 0.501 154 K N 2.930 123.280 120.400 -0.084 0.000 2.577 154 K HA 0.118 4.435 4.320 -0.006 0.000 0.210 154 K C -0.244 176.303 176.600 -0.088 0.000 1.048 154 K CA -0.154 56.091 56.287 -0.071 0.000 1.188 154 K CB 0.065 32.535 32.500 -0.051 0.000 0.910 154 K HN 0.672 nan 8.250 nan 0.000 0.483 155 D N -1.084 119.240 120.400 -0.127 0.000 2.619 155 D HA 0.146 4.783 4.640 -0.006 0.000 0.241 155 D C 0.328 176.507 176.300 -0.202 0.000 1.087 155 D CA -0.256 53.653 54.000 -0.152 0.000 0.851 155 D CB 2.252 42.953 40.800 -0.165 0.000 1.474 155 D HN -0.060 nan 8.370 nan 0.000 0.478 156 S N 2.258 117.851 115.700 -0.178 0.000 2.351 156 S HA -0.171 4.296 4.470 -0.006 0.000 0.220 156 S C 0.877 175.298 174.600 -0.298 0.000 1.035 156 S CA 1.287 59.378 58.200 -0.183 0.000 1.031 156 S CB -0.075 63.049 63.200 -0.128 0.000 0.928 156 S HN 0.571 nan 8.310 nan 0.000 0.433 157 D N 0.278 120.466 120.400 -0.353 0.000 2.340 157 D HA 0.173 4.810 4.640 -0.006 0.000 0.220 157 D C -0.296 175.426 176.300 -0.963 0.000 1.039 157 D CA 0.152 53.850 54.000 -0.504 0.000 0.866 157 D CB 0.215 40.829 40.800 -0.311 0.000 0.913 157 D HN 0.106 nan 8.370 nan 0.000 0.523 158 V N 1.269 120.654 119.914 -0.882 0.000 2.427 158 V HA 0.274 4.390 4.120 -0.006 0.000 0.286 158 V C -0.723 174.732 176.094 -1.065 0.000 1.034 158 V CA -0.762 60.931 62.300 -1.012 0.000 0.893 158 V CB 0.811 32.273 31.823 -0.602 0.000 0.982 158 V HN -0.001 nan 8.190 nan 0.000 0.452 159 Y N 4.648 124.484 120.300 -0.772 0.000 2.377 159 Y HA 0.755 5.301 4.550 -0.006 0.000 0.339 159 Y C 0.034 175.600 175.900 -0.556 0.000 1.011 159 Y CA -1.056 56.559 58.100 -0.809 0.000 1.093 159 Y CB 1.380 38.894 38.460 -1.578 0.000 1.201 159 Y HN 0.378 nan 8.280 nan 0.000 0.455 160 I N 2.449 122.935 120.570 -0.141 0.000 2.619 160 I HA 0.355 4.522 4.170 -0.006 0.000 0.292 160 I C -0.062 176.145 176.117 0.149 0.000 1.100 160 I CA -0.819 60.482 61.300 0.003 0.000 1.043 160 I CB 2.596 40.550 38.000 -0.075 0.000 1.239 160 I HN 0.758 nan 8.210 nan 0.000 0.420 161 T N 0.123 114.851 114.554 0.289 0.000 2.852 161 T HA 0.344 4.690 4.350 -0.006 0.000 0.281 161 T C -0.210 174.641 174.700 0.251 0.000 0.993 161 T CA -0.572 61.693 62.100 0.276 0.000 0.933 161 T CB 1.753 70.807 68.868 0.310 0.000 1.187 161 T HN 0.424 nan 8.240 nan 0.000 0.559 162 D N -0.335 120.189 120.400 0.207 0.000 2.432 162 D HA 0.260 4.896 4.640 -0.006 0.000 0.258 162 D C -0.091 176.333 176.300 0.206 0.000 1.146 162 D CA -0.581 53.528 54.000 0.183 0.000 1.015 162 D CB 0.950 41.832 40.800 0.136 0.000 1.107 162 D HN 0.440 nan 8.370 nan 0.000 0.529 163 K N 0.273 120.788 120.400 0.190 0.000 2.448 163 K HA 0.157 4.474 4.320 -0.006 0.000 0.278 163 K C -0.299 176.386 176.600 0.143 0.000 1.009 163 K CA -0.006 56.406 56.287 0.208 0.000 0.995 163 K CB 0.658 33.279 32.500 0.200 0.000 0.917 163 K HN 0.246 nan 8.250 nan 0.000 0.481 164 C N 3.281 122.650 119.300 0.115 0.000 2.547 164 C HA 0.403 4.860 4.460 -0.006 0.000 0.313 164 C C -0.583 174.405 174.990 -0.003 0.000 1.191 164 C CA -0.672 58.381 59.018 0.059 0.000 1.474 164 C CB 0.915 28.695 27.740 0.068 0.000 2.081 164 C HN 0.576 nan 8.230 nan 0.000 0.476 165 V N 6.971 126.876 119.914 -0.015 0.000 2.432 165 V HA 0.401 4.517 4.120 -0.006 0.000 0.275 165 V C -0.074 175.986 176.094 -0.056 0.000 1.043 165 V CA -0.447 61.818 62.300 -0.058 0.000 0.925 165 V CB 1.304 33.099 31.823 -0.047 0.000 0.985 165 V HN 0.735 nan 8.190 nan 0.000 0.466 166 L N 4.870 126.039 121.223 -0.090 0.000 2.298 166 L HA 0.606 4.943 4.340 -0.006 0.000 0.284 166 L C -0.981 175.843 176.870 -0.076 0.000 1.013 166 L CA 0.039 54.841 54.840 -0.063 0.000 0.824 166 L CB 1.460 43.487 42.059 -0.054 0.000 1.221 166 L HN 0.672 nan 8.230 nan 0.000 0.418 167 D N 6.013 126.388 120.400 -0.041 0.000 2.460 167 D HA 0.270 4.906 4.640 -0.006 0.000 0.232 167 D C -0.169 176.135 176.300 0.007 0.000 1.079 167 D CA -0.230 53.749 54.000 -0.035 0.000 0.864 167 D CB 0.883 41.663 40.800 -0.033 0.000 1.048 167 D HN 0.489 nan 8.370 nan 0.000 0.523 168 M N 3.905 123.533 119.600 0.046 0.000 3.011 168 M HA 0.199 4.675 4.480 -0.006 0.000 0.292 168 M C 1.446 177.783 176.300 0.062 0.000 1.440 168 M CA -0.129 55.217 55.300 0.077 0.000 1.552 168 M CB 0.496 33.186 32.600 0.151 0.000 1.187 168 M HN 0.121 nan 8.290 nan 0.000 0.520 169 R N -0.329 120.190 120.500 0.032 0.000 2.293 169 R HA -0.095 4.241 4.340 -0.006 0.000 0.219 169 R C 2.289 178.604 176.300 0.025 0.000 1.091 169 R CA 0.806 56.920 56.100 0.023 0.000 1.004 169 R CB -0.064 30.243 30.300 0.012 0.000 0.865 169 R HN 0.548 nan 8.270 nan 0.000 0.469 170 S N 0.257 115.974 115.700 0.028 0.000 2.368 170 S HA -0.054 4.412 4.470 -0.006 0.000 0.225 170 S C 1.605 176.219 174.600 0.025 0.000 1.030 170 S CA 1.127 59.339 58.200 0.021 0.000 0.999 170 S CB 0.167 63.376 63.200 0.015 0.000 0.844 170 S HN 0.260 nan 8.310 nan 0.000 0.459 171 M N 0.002 119.628 119.600 0.045 0.000 2.306 171 M HA 0.181 4.658 4.480 -0.006 0.000 0.292 171 M C -0.029 176.320 176.300 0.082 0.000 1.018 171 M CA 0.199 55.529 55.300 0.051 0.000 1.007 171 M CB 0.661 33.284 32.600 0.039 0.000 1.510 171 M HN 0.106 nan 8.290 nan 0.000 0.537 172 D N 1.108 121.553 120.400 0.075 0.000 2.837 172 D HA -0.229 4.407 4.640 -0.006 0.000 0.230 172 D C -0.844 175.515 176.300 0.099 0.000 1.152 172 D CA 0.684 54.720 54.000 0.061 0.000 0.736 172 D CB -1.069 39.753 40.800 0.037 0.000 1.084 172 D HN 0.378 nan 8.370 nan 0.000 0.429 173 F N 0.858 120.792 119.950 -0.028 0.000 2.421 173 F HA 0.562 5.083 4.527 -0.009 0.000 0.337 173 F C -0.020 175.755 175.800 -0.042 0.000 1.105 173 F CA -0.366 57.613 58.000 -0.035 0.000 1.049 173 F CB 0.916 39.895 39.000 -0.035 0.000 1.139 173 F HN -0.233 nan 8.300 nan 0.000 0.479 174 K N 3.649 123.521 120.400 -0.879 0.000 2.371 174 K HA 0.676 4.992 4.320 -0.006 0.000 0.251 174 K C -1.309 174.763 176.600 -0.880 0.000 0.934 174 K CA -0.925 54.975 56.287 -0.645 0.000 0.798 174 K CB 2.179 34.473 32.500 -0.342 0.000 1.204 174 K HN 0.672 nan 8.250 nan 0.000 0.427 175 S N 1.064 116.448 115.700 -0.526 0.000 2.556 175 S HA 0.491 4.958 4.470 -0.006 0.000 0.271 175 S C -1.152 173.228 174.600 -0.367 0.000 1.135 175 S CA -1.126 56.806 58.200 -0.447 0.000 0.858 175 S CB 1.213 64.236 63.200 -0.295 0.000 1.114 175 S HN 0.466 nan 8.310 nan 0.000 0.468 176 N N 1.312 119.685 118.700 -0.546 0.000 2.487 176 N HA 0.756 5.492 4.740 -0.006 0.000 0.292 176 N C -0.832 174.230 175.510 -0.748 0.000 1.108 176 N CA -0.369 52.303 53.050 -0.630 0.000 0.956 176 N CB 1.750 39.754 38.487 -0.805 0.000 1.176 176 N HN 0.899 nan 8.380 nan 0.000 0.484 177 S N -1.006 114.518 115.700 -0.293 0.000 2.547 177 S HA 0.851 5.317 4.470 -0.006 0.000 0.270 177 S C -1.397 173.318 174.600 0.191 0.000 1.150 177 S CA -1.043 57.121 58.200 -0.060 0.000 0.850 177 S CB 1.813 64.996 63.200 -0.029 0.000 1.118 177 S HN 0.692 nan 8.310 nan 0.000 0.461 178 A N 1.318 124.313 122.820 0.291 0.000 2.459 178 A HA 0.754 5.071 4.320 -0.006 0.000 0.296 178 A C -1.094 176.818 177.584 0.546 0.000 1.039 178 A CA -0.755 51.530 52.037 0.414 0.000 0.698 178 A CB 1.416 20.725 19.000 0.515 0.000 1.261 178 A HN 0.971 nan 8.150 nan 0.000 0.405 179 V N 1.514 121.738 119.914 0.518 0.000 2.427 179 V HA 0.735 4.852 4.120 -0.006 0.000 0.286 179 V C 0.556 177.036 176.094 0.644 0.000 1.034 179 V CA 0.063 62.698 62.300 0.559 0.000 0.893 179 V CB 1.326 33.371 31.823 0.370 0.000 0.982 179 V HN 1.324 nan 8.190 nan 0.000 0.452 180 A N 5.093 128.291 122.820 0.629 0.000 2.365 180 A HA 0.964 5.281 4.320 -0.006 0.000 0.318 180 A C -1.160 176.768 177.584 0.572 0.000 1.091 180 A CA -0.630 51.635 52.037 0.381 0.000 0.763 180 A CB 1.300 20.180 19.000 -0.200 0.000 1.248 180 A HN 1.197 nan 8.150 nan 0.000 0.442 181 W N 0.831 122.172 121.300 0.068 0.000 3.075 181 W HA 0.784 5.440 4.660 -0.006 0.000 0.334 181 W C -0.806 175.493 176.519 -0.366 0.000 1.243 181 W CA -0.555 56.772 57.345 -0.031 0.000 1.170 181 W CB 1.202 30.719 29.460 0.094 0.000 1.452 181 W HN 0.895 nan 8.180 nan 0.000 0.572 182 S N 0.964 116.379 115.700 -0.474 0.000 2.548 182 S HA 0.269 4.735 4.470 -0.006 0.000 0.276 182 S C 0.133 174.622 174.600 -0.184 0.000 1.129 182 S CA -0.658 57.133 58.200 -0.683 0.000 0.931 182 S CB 1.125 63.546 63.200 -1.299 0.000 1.068 182 S HN 0.593 nan 8.310 nan 0.000 0.480 183 N N 2.705 121.334 118.700 -0.118 0.000 2.166 183 N HA -0.036 4.701 4.740 -0.006 0.000 0.186 183 N C 0.067 175.565 175.510 -0.019 0.000 1.019 183 N CA 0.957 54.014 53.050 0.012 0.000 0.856 183 N CB -0.285 38.218 38.487 0.028 0.000 0.993 183 N HN 0.607 nan 8.380 nan 0.000 0.426 184 K N 1.064 121.412 120.400 -0.086 0.000 2.469 184 K HA 0.011 4.327 4.320 -0.006 0.000 0.274 184 K C 1.429 178.051 176.600 0.036 0.000 0.983 184 K CA -0.048 56.219 56.287 -0.033 0.000 0.974 184 K CB 0.628 33.096 32.500 -0.053 0.000 0.913 184 K HN 0.159 nan 8.250 nan 0.000 0.493 185 S N 1.343 117.075 115.700 0.053 0.000 2.336 185 S HA -0.149 4.318 4.470 -0.006 0.000 0.216 185 S C 0.884 175.551 174.600 0.111 0.000 1.032 185 S CA 1.105 59.352 58.200 0.078 0.000 0.973 185 S CB -0.430 62.801 63.200 0.053 0.000 0.888 185 S HN 0.798 nan 8.310 nan 0.000 0.455 186 D N 1.070 121.524 120.400 0.090 0.000 2.813 186 D HA 0.045 4.682 4.640 -0.006 0.000 0.248 186 D C -0.458 175.915 176.300 0.123 0.000 1.254 186 D CA -0.313 53.735 54.000 0.079 0.000 0.921 186 D CB -1.305 39.520 40.800 0.042 0.000 1.118 186 D HN 0.465 nan 8.370 nan 0.000 0.450 187 F N 1.100 121.045 119.950 -0.008 0.000 2.303 187 F HA 0.516 5.039 4.527 -0.006 0.000 0.368 187 F C 0.134 175.937 175.800 0.005 0.000 1.105 187 F CA -1.091 56.900 58.000 -0.015 0.000 1.153 187 F CB 0.366 39.359 39.000 -0.012 0.000 1.362 187 F HN 0.091 nan 8.300 nan 0.000 0.511 188 A N 4.451 127.046 122.820 -0.375 0.000 2.371 188 A HA 0.211 4.528 4.320 -0.006 0.000 0.257 188 A C 0.908 178.125 177.584 -0.612 0.000 1.089 188 A CA -0.531 51.291 52.037 -0.358 0.000 0.794 188 A CB 0.304 19.165 19.000 -0.233 0.000 1.029 188 A HN 1.047 nan 8.150 nan 0.000 0.488 189 c N 1.461 119.871 118.600 -0.315 0.000 2.448 189 c HA 0.086 4.652 4.570 -0.006 0.000 0.280 189 c C 2.990 177.057 174.090 -0.039 0.000 1.398 189 c CA 0.905 57.133 56.329 -0.167 0.000 1.774 189 c CB -1.545 40.998 42.510 0.053 0.000 1.888 189 c HN 0.922 nan 8.230 nan 0.000 0.519 190 A N 1.256 124.006 122.820 -0.117 0.000 1.940 190 A HA -0.165 4.151 4.320 -0.006 0.000 0.219 190 A C 1.522 178.878 177.584 -0.380 0.000 1.176 190 A CA 1.867 53.721 52.037 -0.306 0.000 0.631 190 A CB -0.390 18.374 19.000 -0.394 0.000 0.814 190 A HN 0.625 nan 8.150 nan 0.000 0.446 191 N N -1.060 117.462 118.700 -0.295 0.000 2.238 191 N HA 0.411 5.148 4.740 -0.006 0.000 0.222 191 N C 1.018 176.404 175.510 -0.206 0.000 1.133 191 N CA 0.650 53.555 53.050 -0.241 0.000 0.854 191 N CB 0.411 38.768 38.487 -0.216 0.000 1.041 191 N HN 0.402 nan 8.380 nan 0.000 0.510 192 A N -0.522 122.171 122.820 -0.212 0.000 1.930 192 A HA 0.111 4.428 4.320 -0.006 0.000 0.215 192 A C 0.903 178.321 177.584 -0.278 0.000 1.176 192 A CA 0.874 52.767 52.037 -0.240 0.000 0.632 192 A CB -0.268 18.576 19.000 -0.260 0.000 0.819 192 A HN 0.220 nan 8.150 nan 0.000 0.445 193 F N 0.061 119.968 119.950 -0.072 0.000 2.639 193 F HA 0.204 4.729 4.527 -0.004 0.000 0.302 193 F C 0.699 176.420 175.800 -0.132 0.000 1.097 193 F CA -0.382 57.546 58.000 -0.120 0.000 1.294 193 F CB 0.084 38.895 39.000 -0.315 0.000 1.027 193 F HN 0.082 nan 8.300 nan 0.000 0.550 194 N N 0.404 119.109 118.700 0.008 0.000 2.535 194 N HA -0.089 4.648 4.740 -0.006 0.000 0.203 194 N C 1.320 176.813 175.510 -0.029 0.000 1.301 194 N CA 0.319 53.352 53.050 -0.029 0.000 0.859 194 N CB -0.431 38.011 38.487 -0.076 0.000 1.055 194 N HN 0.174 nan 8.380 nan 0.000 0.457 195 N N -0.898 117.792 118.700 -0.017 0.000 2.388 195 N HA 0.096 4.832 4.740 -0.006 0.000 0.176 195 N C -0.489 175.025 175.510 0.006 0.000 1.062 195 N CA 0.129 53.169 53.050 -0.017 0.000 0.895 195 N CB 0.484 38.951 38.487 -0.033 0.000 1.018 195 N HN -0.055 nan 8.380 nan 0.000 0.456 196 S N 0.078 115.793 115.700 0.025 0.000 2.718 196 S HA 0.454 4.920 4.470 -0.006 0.000 0.300 196 S C -0.209 174.394 174.600 0.005 0.000 1.117 196 S CA -0.737 57.480 58.200 0.028 0.000 1.002 196 S CB 1.512 64.747 63.200 0.058 0.000 1.092 196 S HN -0.010 nan 8.310 nan 0.000 0.542 197 I N 3.127 123.702 120.570 0.008 0.000 2.301 197 I HA 0.287 4.453 4.170 -0.006 0.000 0.292 197 I C 0.065 176.188 176.117 0.010 0.000 1.046 197 I CA -0.205 61.101 61.300 0.009 0.000 1.282 197 I CB -0.600 37.409 38.000 0.016 0.000 1.409 197 I HN 0.565 nan 8.210 nan 0.000 0.484 198 I N 5.749 126.322 120.570 0.005 0.000 2.498 198 I HA 0.598 4.765 4.170 -0.006 0.000 0.301 198 I C -2.319 173.841 176.117 0.072 0.000 0.984 198 I CA -2.230 59.081 61.300 0.019 0.000 1.204 198 I CB 0.898 38.840 38.000 -0.097 0.000 1.362 198 I HN 0.229 nan 8.210 nan 0.000 0.471 199 P HA 0.006 nan 4.420 nan 0.000 0.269 199 P C 0.298 177.657 177.300 0.098 0.000 1.211 199 P CA -0.124 63.038 63.100 0.104 0.000 0.781 199 P CB 0.455 32.232 31.700 0.128 0.000 0.877 200 E N 0.329 120.578 120.200 0.082 0.000 2.268 200 E HA -0.164 4.183 4.350 -0.006 0.000 0.195 200 E C 0.166 176.822 176.600 0.093 0.000 0.995 200 E CA 1.001 57.450 56.400 0.081 0.000 0.836 200 E CB -0.401 29.336 29.700 0.061 0.000 0.763 200 E HN 0.359 nan 8.360 nan 0.000 0.491 201 D N 1.328 121.781 120.400 0.088 0.000 2.339 201 D HA -0.001 4.636 4.640 -0.006 0.000 0.217 201 D C -0.037 176.318 176.300 0.092 0.000 1.050 201 D CA 0.295 54.344 54.000 0.083 0.000 0.856 201 D CB 0.071 40.910 40.800 0.065 0.000 0.922 201 D HN 0.045 nan 8.370 nan 0.000 0.518 202 T N 1.669 116.273 114.554 0.084 0.000 2.902 202 T HA -0.025 4.322 4.350 -0.006 0.000 0.301 202 T C 0.024 174.672 174.700 -0.087 0.000 1.012 202 T CA -0.275 61.806 62.100 -0.032 0.000 1.151 202 T CB 0.347 69.134 68.868 -0.135 0.000 0.946 202 T HN -0.050 nan 8.240 nan 0.000 0.542 203 F N 4.759 124.511 119.950 -0.330 0.000 2.404 203 F HA 0.459 4.983 4.527 -0.005 0.000 0.359 203 F C -1.026 174.514 175.800 -0.433 0.000 1.134 203 F CA -2.248 55.600 58.000 -0.253 0.000 1.160 203 F CB -0.363 38.544 39.000 -0.155 0.000 1.186 203 F HN 0.460 nan 8.300 nan 0.000 0.526 204 F N 7.503 127.277 119.950 -0.293 0.000 2.300 204 F HA 0.383 4.907 4.527 -0.004 0.000 0.364 204 F C -1.947 173.568 175.800 -0.475 0.000 1.090 204 F CA -2.012 55.757 58.000 -0.385 0.000 1.200 204 F CB 0.174 39.069 39.000 -0.176 0.000 1.493 204 F HN 0.366 nan 8.300 nan 0.000 0.518 205 P HA 0.104 nan 4.420 nan 0.000 0.276 205 P C -0.125 177.112 177.300 -0.104 0.000 1.230 205 P CA -0.268 62.598 63.100 -0.390 0.000 0.776 205 P CB 1.302 32.741 31.700 -0.435 0.000 0.888 206 S N 2.663 118.352 115.700 -0.019 0.000 2.549 206 S HA 0.252 4.718 4.470 -0.006 0.000 0.279 206 S C -0.957 173.651 174.600 0.014 0.000 1.321 206 S CA -0.929 57.273 58.200 0.004 0.000 1.054 206 S CB -0.066 63.146 63.200 0.019 0.000 0.899 206 S HN 0.396 nan 8.310 nan 0.000 0.497 207 P HA 0.162 nan 4.420 nan 0.000 0.238 207 P C -0.107 177.210 177.300 0.027 0.000 1.183 207 P CA 0.154 63.270 63.100 0.026 0.000 0.813 207 P CB 0.192 31.908 31.700 0.026 0.000 0.944 208 E N 0.000 120.212 120.200 0.020 0.000 2.725 208 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 208 E CA 0.000 56.411 56.400 0.019 0.000 0.976 208 E CB 0.000 29.708 29.700 0.013 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440