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 1nji_1_O DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.346 177.584 -0.396 0.000 1.274 1 A CA 0.000 51.745 52.037 -0.487 0.000 0.836 1 A CB 0.000 18.573 19.000 -0.712 0.000 0.831 2 T N 0.185 114.422 114.554 -0.527 0.000 2.896 2 T HA 0.438 4.788 4.350 0.000 0.000 0.263 2 T C 0.987 175.652 174.700 -0.058 0.000 1.050 2 T CA 1.645 63.623 62.100 -0.203 0.000 1.140 2 T CB 0.035 68.846 68.868 -0.095 0.000 0.877 2 T HN 1.387 nan 8.240 nan 0.000 0.457 3 G N 0.207 109.015 108.800 0.014 0.000 2.554 3 G HA2 0.448 4.408 3.960 0.000 0.000 0.306 3 G HA3 0.448 4.408 3.960 0.000 0.000 0.306 3 G C -2.403 172.544 174.900 0.078 0.000 1.320 3 G CA -0.796 44.330 45.100 0.043 0.000 0.800 3 G HN -0.184 nan 8.290 nan 0.000 0.481 4 P HA 0.041 nan 4.420 nan 0.000 0.218 4 P C 1.617 178.955 177.300 0.063 0.000 1.149 4 P CA 0.680 63.811 63.100 0.051 0.000 0.817 4 P CB 0.286 32.005 31.700 0.031 0.000 0.785 5 R N -2.054 118.489 120.500 0.071 0.000 2.240 5 R HA 0.023 4.363 4.340 0.000 0.000 0.203 5 R C 0.554 176.892 176.300 0.065 0.000 1.011 5 R CA -0.197 55.934 56.100 0.053 0.000 1.007 5 R CB -0.404 29.919 30.300 0.039 0.000 0.911 5 R HN 0.124 nan 8.270 nan 0.000 0.468 6 Y N 1.603 121.900 120.300 -0.004 0.000 2.702 6 Y HA -0.092 4.458 4.550 0.000 0.000 0.336 6 Y C -0.213 175.683 175.900 -0.006 0.000 1.235 6 Y CA 0.469 58.566 58.100 -0.004 0.000 1.492 6 Y CB 0.498 38.956 38.460 -0.003 0.000 1.308 6 Y HN -0.223 nan 8.280 nan 0.000 0.589 7 K N 4.760 124.787 120.400 -0.620 0.000 2.367 7 K HA 0.466 4.786 4.320 0.000 0.000 0.263 7 K C -2.034 174.375 176.600 -0.318 0.000 1.000 7 K CA -0.511 55.569 56.287 -0.345 0.000 0.891 7 K CB 0.656 32.986 32.500 -0.284 0.000 1.117 7 K HN 0.421 nan 8.250 nan 0.000 0.443 8 V N 7.243 127.143 119.914 -0.024 0.000 2.406 8 V HA 0.353 4.473 4.120 0.000 0.000 0.272 8 V C -1.847 174.249 176.094 0.004 0.000 1.043 8 V CA -1.767 60.580 62.300 0.079 0.000 0.915 8 V CB 0.875 32.786 31.823 0.146 0.000 0.988 8 V HN 0.822 nan 8.190 nan 0.000 0.466 9 P HA 0.108 nan 4.420 nan 0.000 0.270 9 P C 0.053 177.337 177.300 -0.027 0.000 1.227 9 P CA -0.119 62.968 63.100 -0.021 0.000 0.788 9 P CB 0.364 32.069 31.700 0.009 0.000 0.926 10 M N 1.165 120.718 119.600 -0.078 0.000 2.245 10 M HA 0.058 4.538 4.480 0.000 0.000 0.344 10 M C 1.975 178.277 176.300 0.003 0.000 1.170 10 M CA 0.320 55.563 55.300 -0.094 0.000 1.135 10 M CB 0.259 32.684 32.600 -0.291 0.000 1.574 10 M HN 0.386 nan 8.290 nan 0.000 0.452 11 R N 1.866 122.381 120.500 0.025 0.000 2.133 11 R HA -0.189 4.151 4.340 0.000 0.000 0.245 11 R C 1.666 178.022 176.300 0.093 0.000 1.137 11 R CA 2.049 58.182 56.100 0.055 0.000 0.947 11 R CB -0.041 30.289 30.300 0.049 0.000 0.865 11 R HN 0.607 nan 8.270 nan 0.000 0.437 12 R N -0.307 120.288 120.500 0.158 0.000 2.357 12 R HA -0.108 4.232 4.340 0.000 0.000 0.202 12 R C 2.026 178.450 176.300 0.207 0.000 1.047 12 R CA 0.746 56.955 56.100 0.183 0.000 1.034 12 R CB -0.078 30.346 30.300 0.207 0.000 0.875 12 R HN 0.105 nan 8.270 nan 0.000 0.473 13 R N 1.030 121.652 120.500 0.204 0.000 2.128 13 R HA 0.068 4.409 4.340 0.000 0.000 0.211 13 R C 1.845 178.203 176.300 0.095 0.000 1.067 13 R CA 0.946 57.146 56.100 0.166 0.000 1.010 13 R CB 0.053 30.434 30.300 0.134 0.000 0.922 13 R HN 0.004 nan 8.270 nan 0.000 0.457 14 R N 0.709 121.255 120.500 0.076 0.000 2.070 14 R HA -0.082 4.258 4.340 0.000 0.000 0.233 14 R C 1.775 178.107 176.300 0.054 0.000 1.137 14 R CA 1.956 58.091 56.100 0.059 0.000 0.945 14 R CB -0.380 29.952 30.300 0.053 0.000 0.845 14 R HN 0.372 nan 8.270 nan 0.000 0.430 15 E N 0.632 120.865 120.200 0.055 0.000 2.510 15 E HA -0.033 4.317 4.350 0.000 0.000 0.202 15 E C 0.405 177.029 176.600 0.040 0.000 1.072 15 E CA 0.427 56.853 56.400 0.044 0.000 0.883 15 E CB -0.022 29.703 29.700 0.042 0.000 0.818 15 E HN 0.406 nan 8.360 nan 0.000 0.548 16 A N 1.265 124.115 122.820 0.050 0.000 2.687 16 A HA -0.308 4.012 4.320 0.000 0.000 0.299 16 A C 1.133 178.733 177.584 0.027 0.000 1.497 16 A CA 1.385 53.447 52.037 0.042 0.000 0.751 16 A CB -1.662 17.357 19.000 0.032 0.000 1.048 16 A HN 0.429 nan 8.150 nan 0.000 0.464 17 R N -1.348 119.167 120.500 0.026 0.000 2.276 17 R HA 0.127 4.467 4.340 0.000 0.000 0.195 17 R C 0.024 176.302 176.300 -0.036 0.000 0.908 17 R CA 0.963 57.062 56.100 -0.001 0.000 1.083 17 R CB 0.378 30.680 30.300 0.003 0.000 1.182 17 R HN 0.458 nan 8.270 nan 0.000 0.608 18 T N 1.412 115.935 114.554 -0.052 0.000 2.779 18 T HA 0.117 4.467 4.350 0.000 0.000 0.280 18 T C -1.056 173.552 174.700 -0.153 0.000 0.987 18 T CA -0.590 61.395 62.100 -0.193 0.000 0.966 18 T CB 2.086 70.683 68.868 -0.453 0.000 0.933 18 T HN -0.036 nan 8.240 nan 0.000 0.442 19 D N 2.337 122.653 120.400 -0.140 0.000 2.428 19 D HA 0.117 4.757 4.640 0.000 0.000 0.221 19 D C 0.187 176.445 176.300 -0.069 0.000 1.123 19 D CA -0.395 53.593 54.000 -0.021 0.000 0.869 19 D CB 0.429 41.233 40.800 0.006 0.000 1.032 19 D HN 0.517 nan 8.370 nan 0.000 0.506 20 Y N 1.991 122.302 120.300 0.019 0.000 2.421 20 Y HA -0.131 4.419 4.550 0.000 0.000 0.292 20 Y C 2.339 178.194 175.900 -0.075 0.000 1.136 20 Y CA 0.885 58.962 58.100 -0.038 0.000 1.255 20 Y CB 0.062 38.474 38.460 -0.079 0.000 0.991 20 Y HN 0.611 nan 8.280 nan 0.000 0.552 21 H N -0.660 118.484 119.070 0.124 0.000 2.372 21 H HA -0.140 4.416 4.556 0.000 0.000 0.301 21 H C 2.061 177.412 175.328 0.038 0.000 1.065 21 H CA 1.581 57.673 56.048 0.073 0.000 1.364 21 H CB -0.016 29.778 29.762 0.054 0.000 1.406 21 H HN 0.424 nan 8.280 nan 0.000 0.521 22 Q N 1.058 120.937 119.800 0.131 0.000 2.119 22 Q HA -0.142 4.198 4.340 0.000 0.000 0.201 22 Q C 2.421 178.432 176.000 0.018 0.000 0.972 22 Q CA 0.960 56.799 55.803 0.060 0.000 0.847 22 Q CB 0.177 28.933 28.738 0.029 0.000 0.903 22 Q HN 0.221 nan 8.270 nan 0.000 0.433 23 R N 0.057 120.545 120.500 -0.020 0.000 2.083 23 R HA -0.201 4.139 4.340 0.000 0.000 0.237 23 R C 2.281 178.574 176.300 -0.013 0.000 1.137 23 R CA 1.543 57.610 56.100 -0.055 0.000 0.951 23 R CB -0.433 29.780 30.300 -0.144 0.000 0.851 23 R HN 0.333 nan 8.270 nan 0.000 0.434 24 L N 0.858 122.087 121.223 0.010 0.000 2.046 24 L HA -0.102 4.238 4.340 0.000 0.000 0.208 24 L C 2.125 179.007 176.870 0.020 0.000 1.077 24 L CA 1.826 56.675 54.840 0.016 0.000 0.747 24 L CB -0.433 41.631 42.059 0.009 0.000 0.896 24 L HN 0.089 nan 8.230 nan 0.000 0.432 25 R N -1.345 119.174 120.500 0.031 0.000 2.120 25 R HA -0.126 4.214 4.340 0.000 0.000 0.234 25 R C 2.060 178.372 176.300 0.019 0.000 1.123 25 R CA 1.173 57.292 56.100 0.031 0.000 0.975 25 R CB -0.382 29.943 30.300 0.042 0.000 0.866 25 R HN 0.264 nan 8.270 nan 0.000 0.446 26 L N 0.440 121.671 121.223 0.012 0.000 2.005 26 L HA -0.098 4.242 4.340 0.000 0.000 0.207 26 L C 1.919 178.791 176.870 0.004 0.000 1.072 26 L CA 1.658 56.502 54.840 0.006 0.000 0.744 26 L CB -0.810 41.245 42.059 -0.005 0.000 0.895 26 L HN 0.215 nan 8.230 nan 0.000 0.433 27 L N -0.746 120.478 121.223 0.001 0.000 2.349 27 L HA -0.213 4.127 4.340 0.000 0.000 0.220 27 L C 2.447 179.321 176.870 0.005 0.000 1.130 27 L CA 0.614 55.455 54.840 0.002 0.000 0.791 27 L CB -0.629 41.432 42.059 0.003 0.000 0.918 27 L HN 0.278 nan 8.230 nan 0.000 0.444 28 K N 0.342 120.747 120.400 0.008 0.000 2.063 28 K HA -0.163 4.157 4.320 0.000 0.000 0.208 28 K C 2.365 178.969 176.600 0.007 0.000 1.048 28 K CA 1.765 58.057 56.287 0.009 0.000 0.928 28 K CB -0.464 32.044 32.500 0.012 0.000 0.713 28 K HN 0.469 nan 8.250 nan 0.000 0.442 29 S N -0.127 115.577 115.700 0.007 0.000 2.402 29 S HA -0.141 4.329 4.470 0.000 0.000 0.233 29 S C 1.725 176.327 174.600 0.004 0.000 1.030 29 S CA 1.570 59.773 58.200 0.006 0.000 1.003 29 S CB -0.652 62.552 63.200 0.007 0.000 0.813 29 S HN 0.503 nan 8.310 nan 0.000 0.477 30 G N 0.794 109.597 108.800 0.003 0.000 2.184 30 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 30 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 30 G C 0.013 174.914 174.900 0.002 0.000 0.975 30 G CA 0.579 45.680 45.100 0.002 0.000 0.642 30 G HN 0.668 nan 8.290 nan 0.000 0.536 31 K N 0.492 120.893 120.400 0.002 0.000 2.106 31 K HA 0.540 4.860 4.320 0.000 0.000 0.246 31 K C -2.483 174.117 176.600 -0.000 0.000 0.987 31 K CA -2.040 54.248 56.287 0.002 0.000 0.904 31 K CB 1.066 33.568 32.500 0.004 0.000 1.071 31 K HN -0.028 nan 8.250 nan 0.000 0.453 32 P HA 0.119 nan 4.420 nan 0.000 0.272 32 P C -0.909 176.388 177.300 -0.005 0.000 1.223 32 P CA -0.107 62.990 63.100 -0.005 0.000 0.784 32 P CB 0.607 32.303 31.700 -0.007 0.000 0.923 33 R N 1.444 121.939 120.500 -0.009 0.000 2.428 33 R HA 0.444 4.784 4.340 0.000 0.000 0.294 33 R C -0.541 175.751 176.300 -0.013 0.000 1.000 33 R CA -0.938 55.156 56.100 -0.010 0.000 0.960 33 R CB 0.610 30.901 30.300 -0.016 0.000 1.076 33 R HN 0.339 nan 8.270 nan 0.000 0.475 34 L N 4.164 125.380 121.223 -0.011 0.000 2.314 34 L HA 0.231 4.571 4.340 0.000 0.000 0.275 34 L C -0.928 175.929 176.870 -0.022 0.000 1.068 34 L CA -0.360 54.470 54.840 -0.017 0.000 0.894 34 L CB 1.188 43.240 42.059 -0.012 0.000 1.275 34 L HN 0.300 nan 8.230 nan 0.000 0.432 35 V N 5.099 124.996 119.914 -0.028 0.000 2.415 35 V HA 0.418 4.538 4.120 0.000 0.000 0.267 35 V C 0.879 176.947 176.094 -0.043 0.000 1.042 35 V CA 0.053 62.332 62.300 -0.035 0.000 1.000 35 V CB 0.308 32.110 31.823 -0.034 0.000 1.015 35 V HN 0.868 nan 8.190 nan 0.000 0.478 36 A N 7.655 130.446 122.820 -0.049 0.000 2.253 36 A HA 0.809 5.129 4.320 0.000 0.000 0.316 36 A C -0.026 177.517 177.584 -0.068 0.000 1.327 36 A CA -0.678 51.322 52.037 -0.061 0.000 0.917 36 A CB 0.345 19.305 19.000 -0.067 0.000 1.162 36 A HN 0.656 nan 8.150 nan 0.000 0.535 37 R N 1.690 122.150 120.500 -0.066 0.000 2.807 37 R HA 0.646 4.987 4.340 0.000 0.000 0.276 37 R C -0.805 175.455 176.300 -0.066 0.000 0.979 37 R CA -0.522 55.541 56.100 -0.061 0.000 0.928 37 R CB 1.993 32.265 30.300 -0.046 0.000 1.191 37 R HN 0.802 nan 8.270 nan 0.000 0.471 38 K N -0.133 120.235 120.400 -0.052 0.000 2.400 38 K HA 0.613 4.933 4.320 0.000 0.000 0.246 38 K C -0.555 176.032 176.600 -0.021 0.000 0.995 38 K CA -0.693 55.567 56.287 -0.045 0.000 0.840 38 K CB 2.439 34.913 32.500 -0.043 0.000 1.293 38 K HN 0.474 nan 8.250 nan 0.000 0.445 39 S N -0.488 115.208 115.700 -0.007 0.000 2.661 39 S HA 0.254 4.724 4.470 0.000 0.000 0.285 39 S C 0.151 174.751 174.600 -0.001 0.000 1.138 39 S CA -0.703 57.507 58.200 0.016 0.000 0.855 39 S CB 1.152 64.393 63.200 0.069 0.000 1.136 39 S HN 0.641 nan 8.310 nan 0.000 0.484 40 N N 1.319 120.017 118.700 -0.002 0.000 2.149 40 N HA -0.019 4.721 4.740 0.000 0.000 0.188 40 N C 1.026 176.504 175.510 -0.054 0.000 1.019 40 N CA 1.320 54.359 53.050 -0.019 0.000 0.857 40 N CB -0.108 38.372 38.487 -0.013 0.000 0.997 40 N HN 0.537 nan 8.380 nan 0.000 0.426 41 K N -1.177 119.166 120.400 -0.095 0.000 2.370 41 K HA 0.122 4.442 4.320 0.000 0.000 0.194 41 K C 0.202 176.564 176.600 -0.397 0.000 1.070 41 K CA 0.287 56.418 56.287 -0.260 0.000 0.998 41 K CB 0.619 32.904 32.500 -0.359 0.000 0.911 41 K HN 0.209 nan 8.250 nan 0.000 0.533 42 H N -0.790 118.276 119.070 -0.007 0.000 2.864 42 H HA 0.433 4.989 4.556 0.000 0.000 0.354 42 H C -1.031 174.202 175.328 -0.159 0.000 1.208 42 H CA -0.809 55.191 56.048 -0.080 0.000 1.191 42 H CB 2.052 31.761 29.762 -0.089 0.000 1.889 42 H HN -0.308 nan 8.280 nan 0.000 0.574 43 V N 1.449 121.301 119.914 -0.103 0.000 2.569 43 V HA 0.279 4.399 4.120 0.000 0.000 0.301 43 V C -0.271 175.662 176.094 -0.270 0.000 1.044 43 V CA -0.628 61.583 62.300 -0.148 0.000 0.874 43 V CB 2.455 34.227 31.823 -0.086 0.000 1.002 43 V HN 0.631 nan 8.190 nan 0.000 0.424 44 R N 4.076 124.444 120.500 -0.220 0.000 2.664 44 R HA 0.901 5.241 4.340 0.000 0.000 0.286 44 R C -0.771 175.469 176.300 -0.100 0.000 0.967 44 R CA -0.160 55.830 56.100 -0.184 0.000 0.933 44 R CB 1.947 32.173 30.300 -0.123 0.000 1.146 44 R HN 0.810 nan 8.270 nan 0.000 0.468 45 A N 3.584 126.359 122.820 -0.075 0.000 2.402 45 A HA 0.405 4.726 4.320 0.000 0.000 0.291 45 A C -1.476 176.083 177.584 -0.043 0.000 1.051 45 A CA -0.705 51.295 52.037 -0.061 0.000 0.716 45 A CB 1.665 20.620 19.000 -0.075 0.000 1.223 45 A HN 0.746 nan 8.150 nan 0.000 0.425 46 Q N 1.181 120.960 119.800 -0.035 0.000 2.413 46 Q HA 0.622 4.962 4.340 0.000 0.000 0.276 46 Q C -1.270 174.715 176.000 -0.026 0.000 1.099 46 Q CA -0.663 55.124 55.803 -0.025 0.000 0.814 46 Q CB 2.900 31.628 28.738 -0.018 0.000 1.379 46 Q HN 0.679 nan 8.270 nan 0.000 0.436 47 L N 2.599 123.808 121.223 -0.023 0.000 2.283 47 L HA 0.480 4.820 4.340 0.000 0.000 0.281 47 L C -1.012 175.848 176.870 -0.016 0.000 1.033 47 L CA -0.718 54.110 54.840 -0.020 0.000 0.848 47 L CB 1.156 43.202 42.059 -0.021 0.000 1.226 47 L HN 0.370 nan 8.230 nan 0.000 0.429 48 V N 2.138 122.043 119.914 -0.016 0.000 2.532 48 V HA 0.494 4.615 4.120 0.000 0.000 0.295 48 V C 0.304 176.392 176.094 -0.011 0.000 1.041 48 V CA -0.397 61.895 62.300 -0.014 0.000 0.926 48 V CB 1.938 33.751 31.823 -0.017 0.000 0.992 48 V HN 0.659 nan 8.190 nan 0.000 0.457 49 T N 3.109 117.658 114.554 -0.009 0.000 2.940 49 T HA 0.658 5.008 4.350 0.000 0.000 0.288 49 T C -0.934 173.763 174.700 -0.005 0.000 1.045 49 T CA -0.479 61.617 62.100 -0.006 0.000 1.018 49 T CB 1.373 70.238 68.868 -0.005 0.000 1.151 49 T HN 0.361 nan 8.240 nan 0.000 0.529 50 L N 2.118 123.339 121.223 -0.003 0.000 2.350 50 L HA 0.731 5.072 4.340 0.000 0.000 0.275 50 L C 0.602 177.473 176.870 0.001 0.000 1.099 50 L CA 0.460 55.300 54.840 -0.000 0.000 0.808 50 L CB 0.960 43.020 42.059 0.001 0.000 1.149 50 L HN 0.809 nan 8.230 nan 0.000 0.442 51 G N 3.036 111.838 108.800 0.003 0.000 2.642 51 G HA2 0.553 4.513 3.960 0.000 0.000 0.293 51 G HA3 0.553 4.513 3.960 0.000 0.000 0.293 51 G C -2.293 172.611 174.900 0.006 0.000 1.341 51 G CA -0.810 44.292 45.100 0.004 0.000 0.916 51 G HN 0.489 nan 8.290 nan 0.000 0.474 52 P HA -0.031 nan 4.420 nan 0.000 0.218 52 P C 0.764 178.068 177.300 0.007 0.000 1.148 52 P CA 0.983 64.087 63.100 0.005 0.000 0.822 52 P CB 0.343 32.045 31.700 0.004 0.000 0.784 53 N N -1.262 117.443 118.700 0.007 0.000 2.238 53 N HA 0.322 5.062 4.740 0.000 0.000 0.235 53 N C 0.637 176.153 175.510 0.012 0.000 1.209 53 N CA 0.527 53.583 53.050 0.009 0.000 0.879 53 N CB 1.635 40.126 38.487 0.007 0.000 1.136 53 N HN 0.137 nan 8.380 nan 0.000 0.517 54 G N 0.223 109.030 108.800 0.012 0.000 2.361 54 G HA2 -0.097 3.864 3.960 0.000 0.000 0.331 54 G HA3 -0.097 3.864 3.960 0.000 0.000 0.331 54 G C -1.833 173.071 174.900 0.007 0.000 1.324 54 G CA -0.889 44.218 45.100 0.013 0.000 0.984 54 G HN -0.053 nan 8.290 nan 0.000 0.586 55 D N 0.262 120.664 120.400 0.004 0.000 2.361 55 D HA 0.432 5.072 4.640 0.000 0.000 0.239 55 D C -0.451 175.848 176.300 -0.002 0.000 1.200 55 D CA 0.456 54.455 54.000 -0.002 0.000 0.915 55 D CB 0.791 41.587 40.800 -0.008 0.000 1.170 55 D HN 0.299 nan 8.370 nan 0.000 0.444 56 D N 0.235 120.633 120.400 -0.003 0.000 2.549 56 D HA 0.191 4.831 4.640 0.000 0.000 0.251 56 D C -0.654 175.643 176.300 -0.005 0.000 1.153 56 D CA -0.336 53.662 54.000 -0.003 0.000 0.861 56 D CB 1.520 42.319 40.800 -0.002 0.000 1.207 56 D HN 0.006 nan 8.370 nan 0.000 0.543 57 T N 2.810 117.360 114.554 -0.005 0.000 2.729 57 T HA 0.154 4.505 4.350 0.000 0.000 0.296 57 T C 1.455 176.152 174.700 -0.006 0.000 0.928 57 T CA -0.324 61.772 62.100 -0.007 0.000 1.045 57 T CB 0.930 69.795 68.868 -0.006 0.000 0.902 57 T HN 0.110 nan 8.240 nan 0.000 0.500 58 L N 2.626 123.844 121.223 -0.008 0.000 2.477 58 L HA 0.502 4.842 4.340 0.000 0.000 0.220 58 L C 1.090 177.955 176.870 -0.008 0.000 1.106 58 L CA 0.461 55.296 54.840 -0.007 0.000 0.851 58 L CB -0.199 41.856 42.059 -0.008 0.000 0.994 58 L HN 0.782 nan 8.230 nan 0.000 0.462 59 A N -1.436 121.378 122.820 -0.011 0.000 2.565 59 A HA 0.706 5.026 4.320 0.000 0.000 0.298 59 A C -0.596 176.979 177.584 -0.015 0.000 1.062 59 A CA -0.030 52.000 52.037 -0.013 0.000 0.723 59 A CB 1.011 20.000 19.000 -0.018 0.000 1.282 59 A HN -0.005 nan 8.150 nan 0.000 0.400 60 S N 0.121 115.814 115.700 -0.012 0.000 2.638 60 S HA 0.994 5.464 4.470 0.000 0.000 0.274 60 S C -0.605 173.990 174.600 -0.009 0.000 1.157 60 S CA -0.212 57.982 58.200 -0.011 0.000 0.826 60 S CB 1.646 64.847 63.200 0.002 0.000 1.139 60 S HN 2.552 nan 8.310 nan 0.000 0.474 61 A N 1.150 123.964 122.820 -0.009 0.000 2.517 61 A HA 0.729 5.049 4.320 0.000 0.000 0.297 61 A C -1.437 176.160 177.584 0.021 0.000 1.050 61 A CA -0.520 51.513 52.037 -0.006 0.000 0.694 61 A CB 1.264 20.228 19.000 -0.059 0.000 1.277 61 A HN 0.970 nan 8.150 nan 0.000 0.400 62 H N 1.734 120.767 119.070 -0.062 0.000 2.524 62 H HA 0.429 4.985 4.556 0.000 0.000 0.353 62 H C 1.270 176.551 175.328 -0.079 0.000 1.136 62 H CA 0.307 56.308 56.048 -0.078 0.000 1.193 62 H CB 2.377 32.076 29.762 -0.105 0.000 1.558 62 H HN 0.794 nan 8.280 nan 0.000 0.515 63 S N 2.257 117.873 115.700 -0.141 0.000 2.440 63 S HA -0.215 4.255 4.470 0.000 0.000 0.238 63 S C 1.959 176.672 174.600 0.189 0.000 1.010 63 S CA 1.422 59.627 58.200 0.009 0.000 0.972 63 S CB -0.328 62.895 63.200 0.038 0.000 0.774 63 S HN 0.631 nan 8.310 nan 0.000 0.501 64 S N 3.314 119.206 115.700 0.321 0.000 2.345 64 S HA -0.163 4.307 4.470 0.000 0.000 0.220 64 S C 1.492 176.163 174.600 0.117 0.000 1.031 64 S CA 0.978 59.255 58.200 0.127 0.000 0.996 64 S CB -1.038 62.000 63.200 -0.269 0.000 0.882 64 S HN 0.781 nan 8.310 nan 0.000 0.445 65 D N 1.061 121.514 120.400 0.089 0.000 2.396 65 D HA 0.022 4.662 4.640 0.000 0.000 0.255 65 D C 1.327 177.749 176.300 0.204 0.000 1.224 65 D CA -0.037 54.029 54.000 0.110 0.000 0.894 65 D CB 0.028 40.880 40.800 0.087 0.000 0.939 65 D HN 0.358 nan 8.370 nan 0.000 0.506 66 L N 0.920 122.246 121.223 0.171 0.000 2.202 66 L HA 0.190 4.531 4.340 0.000 0.000 0.205 66 L C 2.488 179.546 176.870 0.313 0.000 1.083 66 L CA 1.090 56.018 54.840 0.148 0.000 0.790 66 L CB -0.639 41.354 42.059 -0.109 0.000 0.942 66 L HN 0.104 nan 8.230 nan 0.000 0.452 67 A N -0.695 122.309 122.820 0.306 0.000 1.948 67 A HA -0.306 4.014 4.320 0.000 0.000 0.220 67 A C 2.208 179.913 177.584 0.201 0.000 1.177 67 A CA 1.848 54.061 52.037 0.295 0.000 0.636 67 A CB -0.788 18.335 19.000 0.204 0.000 0.815 67 A HN 0.589 nan 8.150 nan 0.000 0.449 68 E N -1.813 118.472 120.200 0.142 0.000 2.393 68 E HA -0.224 4.126 4.350 0.000 0.000 0.201 68 E C 0.445 176.904 176.600 -0.234 0.000 1.025 68 E CA 1.196 57.566 56.400 -0.051 0.000 0.856 68 E CB -0.147 29.496 29.700 -0.094 0.000 0.771 68 E HN 0.819 nan 8.360 nan 0.000 0.526 69 Y N -1.665 118.692 120.300 0.096 0.000 2.557 69 Y HA 0.343 4.893 4.550 0.000 0.000 0.247 69 Y C 1.083 177.071 175.900 0.147 0.000 1.164 69 Y CA 0.205 58.363 58.100 0.097 0.000 1.218 69 Y CB 1.811 40.315 38.460 0.073 0.000 1.210 69 Y HN 0.113 nan 8.280 nan 0.000 0.529 70 G N -1.039 107.932 108.800 0.286 0.000 2.145 70 G HA2 -0.220 3.740 3.960 0.000 0.000 0.145 70 G HA3 -0.220 3.740 3.960 0.000 0.000 0.145 70 G C -0.339 174.820 174.900 0.432 0.000 1.017 70 G CA -0.696 44.581 45.100 0.295 0.000 0.682 70 G HN 0.303 nan 8.290 nan 0.000 0.504 71 W N 1.111 122.484 121.300 0.122 0.000 2.322 71 W HA 0.611 5.271 4.660 0.000 0.000 0.307 71 W C 0.378 176.891 176.519 -0.010 0.000 1.220 71 W CA -0.197 57.139 57.345 -0.015 0.000 1.210 71 W CB 1.098 30.534 29.460 -0.041 0.000 1.223 71 W HN 0.251 nan 8.180 nan 0.000 0.511 72 E N 3.735 123.623 120.200 -0.520 0.000 2.758 72 E HA 0.298 4.648 4.350 0.000 0.000 0.215 72 E C -0.310 175.628 176.600 -1.104 0.000 0.985 72 E CA -0.040 56.070 56.400 -0.483 0.000 1.102 72 E CB 0.472 30.065 29.700 -0.178 0.000 1.042 72 E HN 0.366 nan 8.360 nan 0.000 0.480 73 A N 0.931 122.811 122.820 -1.566 0.000 2.344 73 A HA 0.722 5.042 4.320 0.000 0.000 0.307 73 A C -2.642 174.657 177.584 -0.475 0.000 1.151 73 A CA -1.578 49.675 52.037 -1.308 0.000 0.842 73 A CB 0.647 18.800 19.000 -1.412 0.000 1.350 73 A HN 0.001 nan 8.150 nan 0.000 0.459 74 P HA 0.116 nan 4.420 nan 0.000 0.271 74 P C 0.518 177.937 177.300 0.199 0.000 1.233 74 P CA 0.690 63.733 63.100 -0.094 0.000 0.795 74 P CB 0.388 31.960 31.700 -0.214 0.000 0.936 75 T N -3.922 110.704 114.554 0.120 0.000 3.200 75 T HA 0.336 4.686 4.350 0.000 0.000 0.284 75 T C 0.906 175.640 174.700 0.056 0.000 1.009 75 T CA -0.138 62.066 62.100 0.174 0.000 0.907 75 T CB -0.510 68.509 68.868 0.252 0.000 1.120 75 T HN 0.426 nan 8.240 nan 0.000 0.534 76 G N 2.052 110.863 108.800 0.019 0.000 4.433 76 G HA2 0.467 4.427 3.960 0.000 0.000 0.304 76 G HA3 0.467 4.427 3.960 0.000 0.000 0.304 76 G C -0.330 174.597 174.900 0.045 0.000 1.254 76 G CA -0.802 44.298 45.100 0.001 0.000 0.999 76 G HN 0.610 nan 8.290 nan 0.000 0.576 77 N N -1.605 117.147 118.700 0.086 0.000 2.761 77 N HA 0.438 5.178 4.740 0.000 0.000 0.283 77 N C 1.283 176.855 175.510 0.105 0.000 1.377 77 N CA -1.084 52.037 53.050 0.118 0.000 0.791 77 N CB 0.705 39.294 38.487 0.169 0.000 1.540 77 N HN -0.248 nan 8.380 nan 0.000 0.539 78 M N -0.733 118.943 119.600 0.126 0.000 2.082 78 M HA -0.039 4.441 4.480 0.000 0.000 0.258 78 M C -0.869 175.449 176.300 0.031 0.000 1.071 78 M CA 2.016 57.357 55.300 0.069 0.000 1.103 78 M CB -2.379 30.245 32.600 0.040 0.000 1.307 78 M HN 0.495 nan 8.290 nan 0.000 0.409 79 P HA -0.096 nan 4.420 nan 0.000 0.216 79 P C 1.894 179.227 177.300 0.056 0.000 1.150 79 P CA 1.435 64.469 63.100 -0.110 0.000 0.837 79 P CB -0.068 31.590 31.700 -0.071 0.000 0.786 80 S N -0.842 114.870 115.700 0.021 0.000 2.351 80 S HA -0.211 4.259 4.470 0.000 0.000 0.220 80 S C 1.988 176.541 174.600 -0.078 0.000 1.035 80 S CA 1.575 59.700 58.200 -0.126 0.000 1.031 80 S CB -1.145 62.060 63.200 0.008 0.000 0.928 80 S HN 0.077 nan 8.310 nan 0.000 0.433 81 A N 0.458 123.281 122.820 0.004 0.000 1.859 81 A HA -0.173 4.148 4.320 0.000 0.000 0.217 81 A C 2.015 179.627 177.584 0.047 0.000 1.198 81 A CA 2.134 54.177 52.037 0.009 0.000 0.629 81 A CB -1.525 17.493 19.000 0.030 0.000 0.830 81 A HN 0.778 nan 8.150 nan 0.000 0.446 82 Y N 0.592 120.904 120.300 0.020 0.000 2.053 82 Y HA -0.277 4.273 4.550 0.000 0.000 0.277 82 Y C 2.086 178.010 175.900 0.041 0.000 1.159 82 Y CA 2.269 60.421 58.100 0.087 0.000 1.125 82 Y CB -0.424 38.170 38.460 0.223 0.000 0.969 82 Y HN 0.244 nan 8.280 nan 0.000 0.492 83 L N -0.710 120.674 121.223 0.269 0.000 2.013 83 L HA -0.297 4.043 4.340 0.000 0.000 0.212 83 L C 2.373 179.147 176.870 -0.161 0.000 1.073 83 L CA 2.011 56.862 54.840 0.018 0.000 0.753 83 L CB -1.147 40.819 42.059 -0.156 0.000 0.890 83 L HN 0.257 nan 8.230 nan 0.000 0.432 84 T N -0.339 114.120 114.554 -0.158 0.000 2.759 84 T HA -0.136 4.214 4.350 0.000 0.000 0.269 84 T C 1.837 176.443 174.700 -0.156 0.000 1.042 84 T CA 1.298 63.305 62.100 -0.156 0.000 1.140 84 T CB -0.551 68.237 68.868 -0.134 0.000 0.864 84 T HN 0.600 nan 8.240 nan 0.000 0.455 85 G N 1.443 110.136 108.800 -0.178 0.000 2.404 85 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 85 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 85 G C 1.504 176.261 174.900 -0.237 0.000 1.174 85 G CA 0.717 45.699 45.100 -0.198 0.000 0.780 85 G HN 0.434 nan 8.290 nan 0.000 0.537 86 L N 0.224 121.249 121.223 -0.330 0.000 2.046 86 L HA 0.053 4.393 4.340 0.000 0.000 0.208 86 L C 2.493 179.245 176.870 -0.197 0.000 1.077 86 L CA 1.578 56.248 54.840 -0.283 0.000 0.747 86 L CB -0.599 41.285 42.059 -0.292 0.000 0.896 86 L HN 0.186 nan 8.230 nan 0.000 0.432 87 L N 0.066 121.166 121.223 -0.205 0.000 2.017 87 L HA -0.076 4.264 4.340 0.000 0.000 0.208 87 L C 2.513 179.297 176.870 -0.144 0.000 1.073 87 L CA 2.193 56.908 54.840 -0.208 0.000 0.745 87 L CB -1.285 40.624 42.059 -0.249 0.000 0.894 87 L HN 0.296 nan 8.230 nan 0.000 0.432 88 A N -0.615 122.131 122.820 -0.123 0.000 1.902 88 A HA -0.037 4.283 4.320 0.000 0.000 0.217 88 A C 2.348 179.882 177.584 -0.082 0.000 1.181 88 A CA 1.472 53.457 52.037 -0.086 0.000 0.623 88 A CB -1.584 17.369 19.000 -0.078 0.000 0.818 88 A HN 0.536 nan 8.150 nan 0.000 0.443 89 G N 0.054 108.792 108.800 -0.103 0.000 2.446 89 G HA2 -0.209 3.752 3.960 0.000 0.000 0.217 89 G HA3 -0.209 3.752 3.960 0.000 0.000 0.217 89 G C 1.564 176.420 174.900 -0.074 0.000 1.168 89 G CA 1.148 46.194 45.100 -0.090 0.000 0.771 89 G HN 0.441 nan 8.290 nan 0.000 0.551 90 L N -0.326 120.847 121.223 -0.084 0.000 1.994 90 L HA -0.075 4.266 4.340 0.000 0.000 0.208 90 L C 3.169 180.011 176.870 -0.046 0.000 1.071 90 L CA 1.353 56.154 54.840 -0.065 0.000 0.745 90 L CB -0.457 41.554 42.059 -0.079 0.000 0.892 90 L HN 0.128 nan 8.230 nan 0.000 0.431 91 R N 0.038 120.510 120.500 -0.048 0.000 2.103 91 R HA -0.187 4.153 4.340 0.000 0.000 0.242 91 R C 2.449 178.734 176.300 -0.024 0.000 1.142 91 R CA 1.396 57.480 56.100 -0.027 0.000 0.960 91 R CB -0.636 29.650 30.300 -0.023 0.000 0.858 91 R HN 0.407 nan 8.270 nan 0.000 0.439 92 A N 1.083 123.883 122.820 -0.032 0.000 1.865 92 A HA -0.235 4.085 4.320 0.000 0.000 0.217 92 A C 2.091 179.661 177.584 -0.022 0.000 1.191 92 A CA 1.332 53.352 52.037 -0.027 0.000 0.623 92 A CB -0.450 18.530 19.000 -0.034 0.000 0.826 92 A HN 0.242 nan 8.150 nan 0.000 0.444 93 Q N -0.665 119.119 119.800 -0.026 0.000 2.096 93 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 93 Q C 1.996 177.988 176.000 -0.014 0.000 0.982 93 Q CA 1.531 57.322 55.803 -0.021 0.000 0.850 93 Q CB -0.405 28.319 28.738 -0.024 0.000 0.901 93 Q HN 0.641 nan 8.270 nan 0.000 0.422 94 E N 0.408 120.600 120.200 -0.013 0.000 2.118 94 E HA -0.127 4.223 4.350 0.000 0.000 0.195 94 E C 1.684 178.281 176.600 -0.005 0.000 0.992 94 E CA 1.111 57.507 56.400 -0.007 0.000 0.804 94 E CB -0.171 29.527 29.700 -0.003 0.000 0.741 94 E HN 0.325 nan 8.360 nan 0.000 0.458 95 A N -0.330 122.485 122.820 -0.007 0.000 2.239 95 A HA 0.171 4.491 4.320 0.000 0.000 0.209 95 A C 1.656 179.236 177.584 -0.006 0.000 1.171 95 A CA 1.286 53.320 52.037 -0.006 0.000 0.768 95 A CB -0.298 18.697 19.000 -0.007 0.000 0.790 95 A HN 0.303 nan 8.150 nan 0.000 0.478 96 G N -1.977 106.819 108.800 -0.007 0.000 2.141 96 G HA2 -0.183 3.777 3.960 0.000 0.000 0.231 96 G HA3 -0.183 3.777 3.960 0.000 0.000 0.231 96 G C 0.104 175.000 174.900 -0.007 0.000 0.984 96 G CA 0.055 45.151 45.100 -0.006 0.000 0.660 96 G HN 0.770 nan 8.290 nan 0.000 0.525 97 V N 0.859 120.767 119.914 -0.010 0.000 2.488 97 V HA 0.367 4.487 4.120 0.000 0.000 0.277 97 V C 1.154 177.241 176.094 -0.011 0.000 1.046 97 V CA 0.452 62.745 62.300 -0.010 0.000 0.986 97 V CB 1.442 33.257 31.823 -0.013 0.000 0.989 97 V HN 0.445 nan 8.190 nan 0.000 0.475 98 E N 3.085 123.280 120.200 -0.009 0.000 2.372 98 E HA 0.137 4.487 4.350 0.000 0.000 0.201 98 E C 0.273 176.870 176.600 -0.006 0.000 0.938 98 E CA 0.161 56.556 56.400 -0.008 0.000 0.944 98 E CB 0.925 30.622 29.700 -0.005 0.000 0.937 98 E HN 0.924 nan 8.360 nan 0.000 0.495 99 E N 0.121 120.319 120.200 -0.004 0.000 2.433 99 E HA 0.766 5.116 4.350 0.000 0.000 0.278 99 E C -1.230 175.370 176.600 0.001 0.000 0.976 99 E CA -1.155 55.245 56.400 0.001 0.000 0.793 99 E CB 2.406 32.109 29.700 0.005 0.000 1.311 99 E HN -0.006 nan 8.360 nan 0.000 0.460 100 A N 0.647 123.470 122.820 0.006 0.000 2.586 100 A HA 0.574 4.894 4.320 0.000 0.000 0.290 100 A C -1.618 175.976 177.584 0.016 0.000 1.086 100 A CA -0.689 51.351 52.037 0.005 0.000 0.665 100 A CB 1.579 20.577 19.000 -0.003 0.000 1.279 100 A HN 0.351 nan 8.150 nan 0.000 0.423 101 V N 0.984 120.907 119.914 0.015 0.000 2.555 101 V HA 0.501 4.621 4.120 0.000 0.000 0.302 101 V C -0.287 175.823 176.094 0.026 0.000 1.038 101 V CA -0.592 61.723 62.300 0.025 0.000 0.887 101 V CB 1.454 33.289 31.823 0.020 0.000 0.991 101 V HN 0.921 nan 8.190 nan 0.000 0.434 102 L N 4.211 125.462 121.223 0.046 0.000 2.418 102 L HA 0.367 4.707 4.340 0.000 0.000 0.274 102 L C -0.099 176.789 176.870 0.031 0.000 1.135 102 L CA 0.717 55.586 54.840 0.048 0.000 0.870 102 L CB 0.309 42.428 42.059 0.101 0.000 1.154 102 L HN 0.755 nan 8.230 nan 0.000 0.462 103 D N 5.427 125.829 120.400 0.003 0.000 2.414 103 D HA 0.181 4.821 4.640 0.000 0.000 0.232 103 D C 0.499 176.779 176.300 -0.033 0.000 1.070 103 D CA -0.369 53.622 54.000 -0.014 0.000 0.839 103 D CB 0.920 41.705 40.800 -0.025 0.000 1.079 103 D HN 0.643 nan 8.370 nan 0.000 0.521 104 I N 1.334 121.877 120.570 -0.044 0.000 3.914 104 I HA 0.424 4.594 4.170 0.000 0.000 0.333 104 I C 1.096 177.170 176.117 -0.072 0.000 1.449 104 I CA -0.365 60.887 61.300 -0.079 0.000 1.135 104 I CB 0.039 37.960 38.000 -0.132 0.000 1.073 104 I HN 0.441 nan 8.210 nan 0.000 0.401 105 G N 2.965 111.730 108.800 -0.058 0.000 2.652 105 G HA2 -0.352 3.608 3.960 0.000 0.000 0.318 105 G HA3 -0.352 3.608 3.960 0.000 0.000 0.318 105 G C 0.428 175.298 174.900 -0.049 0.000 1.295 105 G CA 0.788 45.854 45.100 -0.057 0.000 0.999 105 G HN 0.434 nan 8.290 nan 0.000 0.548 106 L N 1.466 122.662 121.223 -0.045 0.000 2.627 106 L HA 0.224 4.564 4.340 0.000 0.000 0.232 106 L C 1.193 178.038 176.870 -0.041 0.000 1.150 106 L CA -0.154 54.665 54.840 -0.034 0.000 0.917 106 L CB -0.654 41.392 42.059 -0.023 0.000 1.104 106 L HN 0.328 nan 8.230 nan 0.000 0.445 107 N N -0.864 117.799 118.700 -0.061 0.000 2.381 107 N HA 0.177 4.917 4.740 0.000 0.000 0.254 107 N C -0.186 175.274 175.510 -0.084 0.000 1.264 107 N CA -0.067 52.935 53.050 -0.079 0.000 0.942 107 N CB 0.724 39.143 38.487 -0.113 0.000 1.190 107 N HN -0.062 nan 8.380 nan 0.000 0.495 108 S N 0.835 116.481 115.700 -0.091 0.000 2.489 108 S HA 0.289 4.759 4.470 0.000 0.000 0.291 108 S C -2.191 172.338 174.600 -0.119 0.000 1.151 108 S CA -1.027 57.129 58.200 -0.073 0.000 1.082 108 S CB 1.499 64.674 63.200 -0.041 0.000 1.019 108 S HN 0.413 nan 8.310 nan 0.000 0.492 109 P HA 0.081 nan 4.420 nan 0.000 0.286 109 P C -0.414 176.988 177.300 0.170 0.000 1.577 109 P CA 0.083 63.191 63.100 0.013 0.000 0.805 109 P CB -0.811 30.988 31.700 0.165 0.000 1.706 110 T N 2.310 116.891 114.554 0.045 0.000 2.888 110 T HA 0.122 4.472 4.350 0.000 0.000 0.301 110 T C -2.195 172.662 174.700 0.262 0.000 1.001 110 T CA -0.868 61.299 62.100 0.112 0.000 1.147 110 T CB -0.154 68.732 68.868 0.029 0.000 0.931 110 T HN 0.028 nan 8.240 nan 0.000 0.541 111 P HA 0.176 nan 4.420 nan 0.000 0.266 111 P C 0.997 178.409 177.300 0.186 0.000 1.195 111 P CA 0.651 63.883 63.100 0.220 0.000 0.768 111 P CB 0.289 32.043 31.700 0.090 0.000 0.838 112 G N 1.527 110.455 108.800 0.214 0.000 2.168 112 G HA2 -0.260 3.701 3.960 0.000 0.000 0.257 112 G HA3 -0.260 3.701 3.960 0.000 0.000 0.257 112 G C 0.437 175.405 174.900 0.114 0.000 0.997 112 G CA 0.180 45.359 45.100 0.131 0.000 0.708 112 G HN 0.556 nan 8.290 nan 0.000 0.520 113 S N -0.771 115.032 115.700 0.171 0.000 2.608 113 S HA 0.362 4.832 4.470 0.000 0.000 0.261 113 S C 1.619 176.228 174.600 0.014 0.000 1.314 113 S CA 0.150 58.361 58.200 0.019 0.000 0.992 113 S CB 1.198 64.323 63.200 -0.125 0.000 0.935 113 S HN 0.417 nan 8.310 nan 0.000 0.564 114 K N 0.783 121.163 120.400 -0.032 0.000 2.097 114 K HA -0.107 4.213 4.320 0.000 0.000 0.206 114 K C 2.053 178.633 176.600 -0.034 0.000 1.049 114 K CA 1.392 57.671 56.287 -0.012 0.000 0.933 114 K CB -0.585 31.903 32.500 -0.020 0.000 0.717 114 K HN 0.587 nan 8.250 nan 0.000 0.442 115 V N -1.240 118.592 119.914 -0.138 0.000 2.469 115 V HA -0.221 3.899 4.120 0.000 0.000 0.251 115 V C 1.888 177.942 176.094 -0.067 0.000 1.064 115 V CA 1.521 63.720 62.300 -0.169 0.000 1.066 115 V CB -0.992 30.647 31.823 -0.307 0.000 0.667 115 V HN 0.168 nan 8.190 nan 0.000 0.461 116 F N 0.925 120.881 119.950 0.009 0.000 2.367 116 F HA 0.200 4.727 4.527 0.000 0.000 0.298 116 F C 2.708 178.530 175.800 0.036 0.000 1.094 116 F CA 0.665 58.677 58.000 0.020 0.000 1.409 116 F CB -0.264 38.752 39.000 0.027 0.000 1.064 116 F HN 0.254 nan 8.300 nan 0.000 0.528 117 A N 0.866 123.821 122.820 0.225 0.000 1.873 117 A HA -0.139 4.181 4.320 0.000 0.000 0.215 117 A C 2.095 179.758 177.584 0.132 0.000 1.186 117 A CA 1.259 53.425 52.037 0.215 0.000 0.616 117 A CB -0.960 18.147 19.000 0.178 0.000 0.823 117 A HN 0.357 nan 8.150 nan 0.000 0.442 118 I N -0.394 120.210 120.570 0.056 0.000 2.264 118 I HA -0.338 3.832 4.170 0.000 0.000 0.248 118 I C 2.823 178.914 176.117 -0.044 0.000 1.111 118 I CA 1.963 63.246 61.300 -0.027 0.000 1.382 118 I CB -0.352 37.625 38.000 -0.038 0.000 1.060 118 I HN 0.568 nan 8.210 nan 0.000 0.418 119 Q N 0.956 120.776 119.800 0.034 0.000 2.119 119 Q HA -0.251 4.089 4.340 0.000 0.000 0.201 119 Q C 2.135 178.113 176.000 -0.037 0.000 0.972 119 Q CA 1.540 57.360 55.803 0.028 0.000 0.847 119 Q CB 0.005 28.828 28.738 0.142 0.000 0.903 119 Q HN 0.484 nan 8.270 nan 0.000 0.433 120 E N -0.749 119.456 120.200 0.009 0.000 2.077 120 E HA -0.165 4.186 4.350 0.000 0.000 0.193 120 E C 1.836 178.345 176.600 -0.152 0.000 0.989 120 E CA 1.037 57.437 56.400 -0.001 0.000 0.800 120 E CB -0.248 29.581 29.700 0.215 0.000 0.746 120 E HN 0.553 nan 8.360 nan 0.000 0.452 121 G N 0.883 109.431 108.800 -0.420 0.000 2.459 121 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 121 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 121 G C 1.663 176.328 174.900 -0.392 0.000 1.183 121 G CA 1.180 45.778 45.100 -0.837 0.000 0.776 121 G HN 0.413 nan 8.290 nan 0.000 0.552 122 A N 0.726 123.395 122.820 -0.250 0.000 1.917 122 A HA -0.050 4.270 4.320 0.000 0.000 0.219 122 A C 2.431 179.935 177.584 -0.134 0.000 1.182 122 A CA 1.555 53.495 52.037 -0.160 0.000 0.633 122 A CB -0.405 18.530 19.000 -0.108 0.000 0.819 122 A HN 0.418 nan 8.150 nan 0.000 0.448 123 I N -0.311 120.173 120.570 -0.143 0.000 2.226 123 I HA -0.218 3.952 4.170 0.000 0.000 0.245 123 I C 1.674 177.724 176.117 -0.111 0.000 1.100 123 I CA 1.444 62.662 61.300 -0.136 0.000 1.374 123 I CB -0.428 37.439 38.000 -0.223 0.000 1.057 123 I HN 0.245 nan 8.210 nan 0.000 0.413 124 D N 1.051 121.383 120.400 -0.113 0.000 2.219 124 D HA -0.072 4.568 4.640 0.000 0.000 0.205 124 D C 2.187 178.450 176.300 -0.063 0.000 0.970 124 D CA 1.189 55.150 54.000 -0.065 0.000 0.851 124 D CB 0.015 40.816 40.800 0.002 0.000 0.943 124 D HN 0.323 nan 8.370 nan 0.000 0.488 125 A N -0.139 122.624 122.820 -0.095 0.000 2.121 125 A HA 0.228 4.548 4.320 0.000 0.000 0.218 125 A C 1.887 179.437 177.584 -0.057 0.000 1.154 125 A CA 1.770 53.759 52.037 -0.081 0.000 0.679 125 A CB -0.077 18.861 19.000 -0.104 0.000 0.795 125 A HN 0.321 nan 8.150 nan 0.000 0.458 126 G N -2.742 106.025 108.800 -0.055 0.000 2.296 126 G HA2 -0.092 3.868 3.960 0.000 0.000 0.188 126 G HA3 -0.092 3.868 3.960 0.000 0.000 0.188 126 G C -0.117 174.763 174.900 -0.035 0.000 1.000 126 G CA -0.077 45.000 45.100 -0.039 0.000 0.672 126 G HN 0.320 nan 8.290 nan 0.000 0.483 127 L N 2.656 123.853 121.223 -0.044 0.000 2.462 127 L HA 0.371 4.712 4.340 0.000 0.000 0.272 127 L C 0.114 176.971 176.870 -0.023 0.000 1.166 127 L CA -0.185 54.635 54.840 -0.033 0.000 0.880 127 L CB 0.808 42.842 42.059 -0.042 0.000 1.142 127 L HN 0.162 nan 8.230 nan 0.000 0.473 128 D N 5.644 126.042 120.400 -0.003 0.000 2.339 128 D HA 0.320 4.960 4.640 0.000 0.000 0.241 128 D C -0.553 175.769 176.300 0.037 0.000 1.183 128 D CA 0.073 54.085 54.000 0.021 0.000 0.859 128 D CB 0.499 41.309 40.800 0.018 0.000 1.067 128 D HN 0.317 nan 8.370 nan 0.000 0.484 129 I N 4.061 124.677 120.570 0.076 0.000 2.569 129 I HA 0.206 4.376 4.170 0.000 0.000 0.290 129 I C -2.396 173.840 176.117 0.199 0.000 1.088 129 I CA -2.268 59.090 61.300 0.097 0.000 1.047 129 I CB 2.560 40.596 38.000 0.061 0.000 1.237 129 I HN 0.015 nan 8.210 nan 0.000 0.421 130 P HA 0.049 nan 4.420 nan 0.000 0.261 130 P C -1.054 176.298 177.300 0.087 0.000 1.203 130 P CA 0.642 63.771 63.100 0.047 0.000 0.767 130 P CB 0.065 31.775 31.700 0.017 0.000 0.785 131 H N 1.675 120.729 119.070 -0.026 0.000 2.947 131 H HA 0.531 5.087 4.556 0.000 0.000 0.290 131 H C -1.397 173.885 175.328 -0.077 0.000 1.430 131 H CA -0.900 55.118 56.048 -0.050 0.000 1.189 131 H CB 1.448 31.180 29.762 -0.049 0.000 1.875 131 H HN 0.169 nan 8.280 nan 0.000 0.568 132 N N 0.650 119.330 118.700 -0.034 0.000 2.581 132 N HA 0.061 4.801 4.740 0.000 0.000 0.279 132 N C -0.310 175.183 175.510 -0.029 0.000 1.124 132 N CA -0.254 52.736 53.050 -0.100 0.000 0.833 132 N CB 1.352 39.758 38.487 -0.136 0.000 1.338 132 N HN 0.529 nan 8.380 nan 0.000 0.533 133 D N 1.139 121.577 120.400 0.063 0.000 2.191 133 D HA -0.224 4.416 4.640 0.000 0.000 0.195 133 D C 0.244 176.529 176.300 -0.025 0.000 1.003 133 D CA 1.667 55.696 54.000 0.048 0.000 0.867 133 D CB 0.148 40.979 40.800 0.052 0.000 0.926 133 D HN 0.745 nan 8.370 nan 0.000 0.450 134 D N -0.484 119.886 120.400 -0.049 0.000 2.538 134 D HA 0.041 4.682 4.640 0.000 0.000 0.234 134 D C 0.812 177.062 176.300 -0.083 0.000 1.191 134 D CA -0.152 53.818 54.000 -0.051 0.000 0.828 134 D CB 0.549 41.328 40.800 -0.035 0.000 0.981 134 D HN 0.003 nan 8.370 nan 0.000 0.490 135 V N -0.128 119.690 119.914 -0.159 0.000 3.432 135 V HA 0.268 4.388 4.120 0.000 0.000 0.298 135 V C -0.043 175.896 176.094 -0.258 0.000 1.464 135 V CA -0.158 61.992 62.300 -0.251 0.000 1.046 135 V CB 0.002 31.541 31.823 -0.473 0.000 0.887 135 V HN 0.243 nan 8.190 nan 0.000 0.441 136 L N 0.918 122.053 121.223 -0.147 0.000 2.387 136 L HA 0.763 5.104 4.340 0.000 0.000 0.266 136 L C 0.785 177.680 176.870 0.043 0.000 1.059 136 L CA -0.191 54.639 54.840 -0.017 0.000 0.801 136 L CB 0.979 43.042 42.059 0.007 0.000 1.223 136 L HN 0.154 nan 8.230 nan 0.000 0.456 137 A N 0.636 123.507 122.820 0.085 0.000 2.366 137 A HA 0.103 4.423 4.320 0.000 0.000 0.250 137 A C 0.322 177.957 177.584 0.085 0.000 1.099 137 A CA -0.277 51.794 52.037 0.056 0.000 0.794 137 A CB 0.051 19.065 19.000 0.022 0.000 1.056 137 A HN 0.871 nan 8.150 nan 0.000 0.499 138 D N -0.070 120.372 120.400 0.071 0.000 3.085 138 D HA -0.052 4.588 4.640 0.000 0.000 0.243 138 D C 0.889 177.332 176.300 0.239 0.000 1.232 138 D CA -0.224 53.848 54.000 0.119 0.000 0.913 138 D CB -0.508 40.336 40.800 0.074 0.000 1.108 138 D HN 0.811 nan 8.370 nan 0.000 0.468 139 W N 0.465 121.743 121.300 -0.036 0.000 1.226 139 W HA -0.472 4.188 4.660 0.000 0.000 0.259 139 W C 1.064 177.538 176.519 -0.075 0.000 1.438 139 W CA 1.620 58.937 57.345 -0.047 0.000 1.835 139 W CB -1.107 28.345 29.460 -0.012 0.000 1.355 139 W HN 0.205 nan 8.180 nan 0.000 0.457 140 Q N 0.320 120.093 119.800 -0.045 0.000 2.077 140 Q HA -0.240 4.101 4.340 0.000 0.000 0.206 140 Q C 2.041 177.923 176.000 -0.197 0.000 0.989 140 Q CA 2.412 58.103 55.803 -0.186 0.000 0.853 140 Q CB -0.854 27.857 28.738 -0.044 0.000 0.907 140 Q HN 0.610 nan 8.270 nan 0.000 0.418 141 R N -0.041 120.382 120.500 -0.128 0.000 2.120 141 R HA -0.091 4.249 4.340 0.000 0.000 0.234 141 R C 1.970 178.131 176.300 -0.231 0.000 1.123 141 R CA 1.571 57.568 56.100 -0.172 0.000 0.975 141 R CB 0.029 30.162 30.300 -0.278 0.000 0.866 141 R HN 0.217 nan 8.270 nan 0.000 0.446 142 T N 0.327 114.711 114.554 -0.283 0.000 2.821 142 T HA -0.078 4.272 4.350 0.000 0.000 0.267 142 T C 1.712 175.857 174.700 -0.926 0.000 1.046 142 T CA 1.207 63.066 62.100 -0.401 0.000 1.139 142 T CB -0.136 68.587 68.868 -0.243 0.000 0.871 142 T HN 0.347 nan 8.240 nan 0.000 0.454 143 R N 0.369 120.216 120.500 -1.088 0.000 2.152 143 R HA 0.076 4.416 4.340 0.000 0.000 0.232 143 R C 1.743 177.635 176.300 -0.680 0.000 1.117 143 R CA 0.954 56.260 56.100 -1.324 0.000 0.981 143 R CB -0.111 29.757 30.300 -0.720 0.000 0.870 143 R HN 0.521 nan 8.270 nan 0.000 0.451 144 G N -1.308 107.310 108.800 -0.303 0.000 2.141 144 G HA2 -0.215 3.745 3.960 0.000 0.000 0.164 144 G HA3 -0.215 3.745 3.960 0.000 0.000 0.164 144 G C 0.693 175.568 174.900 -0.042 0.000 1.009 144 G CA 0.102 45.170 45.100 -0.053 0.000 0.677 144 G HN 0.392 nan 8.290 nan 0.000 0.508 145 A N 0.785 123.611 122.820 0.010 0.000 1.933 145 A HA -0.003 4.317 4.320 0.000 0.000 0.218 145 A C 2.113 179.720 177.584 0.038 0.000 1.175 145 A CA 2.287 54.324 52.037 -0.001 0.000 0.628 145 A CB -0.766 18.225 19.000 -0.015 0.000 0.814 145 A HN 1.309 nan 8.150 nan 0.000 0.444 146 H N -0.718 118.321 119.070 -0.051 0.000 2.457 146 H HA -0.064 4.492 4.556 0.000 0.000 0.297 146 H C 1.866 177.203 175.328 0.015 0.000 1.092 146 H CA 1.539 57.570 56.048 -0.027 0.000 1.309 146 H CB -0.773 28.961 29.762 -0.046 0.000 1.382 146 H HN 0.514 nan 8.280 nan 0.000 0.535 147 I N 0.559 120.822 120.570 -0.511 0.000 2.585 147 I HA -0.017 4.153 4.170 0.000 0.000 0.254 147 I C 2.592 178.645 176.117 -0.108 0.000 1.129 147 I CA 0.874 61.999 61.300 -0.292 0.000 1.455 147 I CB -0.318 37.477 38.000 -0.343 0.000 1.111 147 I HN 0.284 nan 8.210 nan 0.000 0.433 148 A N 0.614 123.358 122.820 -0.125 0.000 1.858 148 A HA -0.250 4.070 4.320 0.000 0.000 0.216 148 A C 2.118 179.664 177.584 -0.064 0.000 1.190 148 A CA 1.858 53.828 52.037 -0.112 0.000 0.617 148 A CB -0.755 18.191 19.000 -0.091 0.000 0.827 148 A HN 0.512 nan 8.150 nan 0.000 0.443 149 E N -1.698 118.492 120.200 -0.017 0.000 2.160 149 E HA -0.221 4.129 4.350 0.000 0.000 0.195 149 E C 1.819 178.461 176.600 0.070 0.000 0.991 149 E CA 1.349 57.759 56.400 0.017 0.000 0.810 149 E CB -0.277 29.445 29.700 0.036 0.000 0.742 149 E HN 0.761 nan 8.360 nan 0.000 0.466 150 Y N 1.848 122.102 120.300 -0.077 0.000 2.293 150 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 150 Y C 1.822 177.676 175.900 -0.076 0.000 1.137 150 Y CA 1.252 59.314 58.100 -0.064 0.000 1.202 150 Y CB -0.048 38.371 38.460 -0.069 0.000 0.990 150 Y HN -0.038 nan 8.280 nan 0.000 0.537 151 D N -0.412 119.899 120.400 -0.148 0.000 2.347 151 D HA -0.121 4.519 4.640 0.000 0.000 0.215 151 D C 1.389 177.581 176.300 -0.180 0.000 0.976 151 D CA 0.502 54.348 54.000 -0.257 0.000 0.884 151 D CB 0.232 40.874 40.800 -0.264 0.000 0.915 151 D HN 0.361 nan 8.370 nan 0.000 0.526 152 E N 0.501 120.636 120.200 -0.110 0.000 2.150 152 E HA -0.087 4.264 4.350 0.000 0.000 0.193 152 E C 1.086 177.640 176.600 -0.077 0.000 0.985 152 E CA 0.779 57.132 56.400 -0.079 0.000 0.814 152 E CB -0.024 29.651 29.700 -0.041 0.000 0.752 152 E HN 0.382 nan 8.360 nan 0.000 0.466 153 Q N 0.283 120.033 119.800 -0.083 0.000 2.259 153 Q HA 0.058 4.398 4.340 0.000 0.000 0.228 153 Q C 0.683 176.601 176.000 -0.136 0.000 0.909 153 Q CA -0.476 55.282 55.803 -0.075 0.000 0.948 153 Q CB 0.090 28.814 28.738 -0.023 0.000 1.041 153 Q HN 0.174 nan 8.270 nan 0.000 0.445 154 L N 1.367 122.505 121.223 -0.142 0.000 2.064 154 L HA -0.299 4.041 4.340 0.000 0.000 0.244 154 L C 1.477 178.278 176.870 -0.115 0.000 1.012 154 L CA 2.718 57.468 54.840 -0.150 0.000 1.119 154 L CB -0.229 41.755 42.059 -0.124 0.000 1.029 154 L HN 0.635 nan 8.230 nan 0.000 0.481 155 E N -2.416 117.732 120.200 -0.087 0.000 4.380 155 E HA -0.221 4.129 4.350 0.000 0.000 0.319 155 E C -0.402 176.160 176.600 -0.063 0.000 0.642 155 E CA 1.100 57.461 56.400 -0.064 0.000 1.849 155 E CB -0.974 28.692 29.700 -0.056 0.000 1.830 155 E HN 0.710 nan 8.360 nan 0.000 0.473 156 E N 0.397 120.548 120.200 -0.081 0.000 2.343 156 E HA 0.325 4.675 4.350 0.000 0.000 0.288 156 E C -2.815 173.733 176.600 -0.088 0.000 0.907 156 E CA -1.797 54.562 56.400 -0.069 0.000 0.792 156 E CB 1.978 31.646 29.700 -0.054 0.000 1.275 156 E HN -0.052 nan 8.360 nan 0.000 0.402 157 P HA -0.113 nan 4.420 nan 0.000 0.260 157 P C 0.358 177.627 177.300 -0.051 0.000 1.172 157 P CA 0.008 63.064 63.100 -0.074 0.000 0.760 157 P CB 0.486 32.165 31.700 -0.034 0.000 0.773 158 L N 4.503 125.666 121.223 -0.101 0.000 2.201 158 L HA -0.024 4.316 4.340 0.000 0.000 0.212 158 L C 0.168 177.204 176.870 0.276 0.000 1.105 158 L CA 1.668 56.492 54.840 -0.027 0.000 0.775 158 L CB -0.622 41.340 42.059 -0.161 0.000 0.913 158 L HN 0.247 nan 8.230 nan 0.000 0.440 159 Y N -0.390 119.894 120.300 -0.026 0.000 2.331 159 Y HA 0.360 4.910 4.550 0.000 0.000 0.338 159 Y C 0.532 176.436 175.900 0.007 0.000 0.976 159 Y CA -1.799 56.310 58.100 0.015 0.000 1.137 159 Y CB 1.084 39.578 38.460 0.055 0.000 1.172 159 Y HN -0.131 nan 8.280 nan 0.000 0.478 160 S N 3.225 119.006 115.700 0.135 0.000 2.503 160 S HA 0.397 4.867 4.470 0.000 0.000 0.317 160 S C 1.168 175.810 174.600 0.069 0.000 1.162 160 S CA 0.668 58.910 58.200 0.070 0.000 1.124 160 S CB -0.898 62.323 63.200 0.034 0.000 1.207 160 S HN 1.109 nan 8.310 nan 0.000 0.538 161 G N 5.461 114.305 108.800 0.074 0.000 5.206 161 G HA2 -0.414 3.546 3.960 0.000 0.000 0.328 161 G HA3 -0.414 3.546 3.960 0.000 0.000 0.328 161 G C 0.367 175.338 174.900 0.118 0.000 1.382 161 G CA 0.632 45.773 45.100 0.069 0.000 0.994 161 G HN 0.799 nan 8.290 nan 0.000 0.800 162 D N -0.069 120.401 120.400 0.116 0.000 3.626 162 D HA -0.083 4.557 4.640 0.000 0.000 0.161 162 D C 0.787 177.259 176.300 0.287 0.000 0.951 162 D CA 2.906 57.013 54.000 0.178 0.000 0.883 162 D CB -0.758 40.194 40.800 0.253 0.000 0.444 162 D HN 1.440 nan 8.370 nan 0.000 0.396 163 F N -0.276 119.735 119.950 0.100 0.000 2.561 163 F HA 0.480 5.008 4.527 0.000 0.000 0.321 163 F C -0.411 175.434 175.800 0.074 0.000 1.065 163 F CA -0.687 57.349 58.000 0.060 0.000 0.934 163 F CB 1.728 40.743 39.000 0.026 0.000 1.215 163 F HN 0.687 nan 8.300 nan 0.000 0.471 164 D N 1.481 121.695 120.400 -0.311 0.000 10.615 164 D HA -0.200 4.440 4.640 0.000 0.000 0.361 164 D C -0.195 175.924 176.300 -0.302 0.000 3.007 164 D CA 1.086 54.826 54.000 -0.434 0.000 2.426 164 D CB -0.896 39.420 40.800 -0.806 0.000 1.099 164 D HN 1.058 nan 8.370 nan 0.000 1.009 165 A N -0.118 122.539 122.820 -0.273 0.000 2.026 165 A HA 0.653 4.973 4.320 0.000 0.000 0.201 165 A C 1.911 179.331 177.584 -0.274 0.000 1.318 165 A CA 1.049 52.956 52.037 -0.216 0.000 0.857 165 A CB -0.162 18.751 19.000 -0.146 0.000 0.939 165 A HN 1.425 nan 8.150 nan 0.000 0.476 166 A N 0.144 122.797 122.820 -0.279 0.000 2.423 166 A HA 0.449 4.769 4.320 0.000 0.000 0.246 166 A C -0.219 177.175 177.584 -0.317 0.000 1.278 166 A CA 0.261 52.143 52.037 -0.258 0.000 0.903 166 A CB -0.278 18.613 19.000 -0.182 0.000 0.997 166 A HN 0.414 nan 8.150 nan 0.000 0.510 167 D N -1.522 118.599 120.400 -0.466 0.000 10.226 167 D HA -0.177 4.463 4.640 0.000 0.000 0.359 167 D C -0.580 175.531 176.300 -0.315 0.000 2.990 167 D CA 1.189 54.877 54.000 -0.520 0.000 2.347 167 D CB -0.394 40.123 40.800 -0.472 0.000 1.140 167 D HN 0.298 nan 8.370 nan 0.000 1.059 168 L N 0.453 121.587 121.223 -0.148 0.000 2.504 168 L HA 0.247 4.587 4.340 0.000 0.000 0.265 168 L C -1.977 174.999 176.870 0.176 0.000 0.975 168 L CA -1.471 53.383 54.840 0.023 0.000 0.864 168 L CB 2.461 44.553 42.059 0.055 0.000 1.212 168 L HN 0.110 nan 8.230 nan 0.000 0.416 169 P HA 0.017 nan 4.420 nan 0.000 0.241 169 P C 0.732 178.169 177.300 0.228 0.000 1.191 169 P CA 0.512 63.690 63.100 0.129 0.000 0.771 169 P CB 0.545 32.246 31.700 0.002 0.000 0.929 170 E N -1.773 118.540 120.200 0.188 0.000 2.112 170 E HA -0.155 4.195 4.350 0.000 0.000 0.190 170 E C 1.828 178.593 176.600 0.275 0.000 0.979 170 E CA 0.867 57.375 56.400 0.180 0.000 0.814 170 E CB -0.909 28.853 29.700 0.103 0.000 0.762 170 E HN 0.461 nan 8.360 nan 0.000 0.460 171 H N -1.240 117.953 119.070 0.205 0.000 2.421 171 H HA -0.160 4.396 4.556 0.000 0.000 0.298 171 H C 1.774 177.331 175.328 0.381 0.000 1.087 171 H CA 0.920 57.108 56.048 0.234 0.000 1.330 171 H CB 0.013 29.899 29.762 0.207 0.000 1.388 171 H HN 0.215 nan 8.280 nan 0.000 0.526 172 F N 1.833 122.009 119.950 0.377 0.000 2.075 172 F HA -0.213 4.314 4.527 0.000 0.000 0.297 172 F C 2.000 177.915 175.800 0.192 0.000 1.113 172 F CA 1.805 59.991 58.000 0.311 0.000 1.218 172 F CB -0.468 38.612 39.000 0.133 0.000 0.984 172 F HN 0.179 nan 8.300 nan 0.000 0.472 173 D N 0.467 120.888 120.400 0.035 0.000 2.104 173 D HA -0.208 4.432 4.640 0.000 0.000 0.194 173 D C 2.039 178.327 176.300 -0.020 0.000 0.994 173 D CA 1.849 55.800 54.000 -0.083 0.000 0.830 173 D CB -0.535 40.305 40.800 0.068 0.000 0.959 173 D HN 0.534 nan 8.370 nan 0.000 0.452 174 E N 0.385 120.648 120.200 0.104 0.000 2.097 174 E HA -0.193 4.157 4.350 0.000 0.000 0.196 174 E C 2.164 178.839 176.600 0.125 0.000 1.000 174 E CA 0.549 57.028 56.400 0.131 0.000 0.804 174 E CB -0.107 29.710 29.700 0.195 0.000 0.740 174 E HN 0.115 nan 8.360 nan 0.000 0.454 175 L N 1.338 122.656 121.223 0.159 0.000 1.988 175 L HA -0.143 4.198 4.340 0.000 0.000 0.207 175 L C 2.531 179.381 176.870 -0.033 0.000 1.071 175 L CA 1.801 56.713 54.840 0.120 0.000 0.744 175 L CB -0.494 41.680 42.059 0.192 0.000 0.893 175 L HN -0.054 nan 8.230 nan 0.000 0.433 176 R N -0.390 119.992 120.500 -0.196 0.000 2.096 176 R HA -0.288 4.052 4.340 0.000 0.000 0.240 176 R C 2.225 178.492 176.300 -0.054 0.000 1.139 176 R CA 2.038 58.035 56.100 -0.171 0.000 0.952 176 R CB -0.478 29.630 30.300 -0.320 0.000 0.854 176 R HN 0.492 nan 8.270 nan 0.000 0.436 177 E N 0.060 120.239 120.200 -0.035 0.000 2.086 177 E HA -0.188 4.162 4.350 0.000 0.000 0.200 177 E C 1.689 178.304 176.600 0.026 0.000 1.012 177 E CA 2.678 59.086 56.400 0.013 0.000 0.812 177 E CB -0.499 29.220 29.700 0.031 0.000 0.743 177 E HN 0.440 nan 8.360 nan 0.000 0.453 178 T N 1.050 115.629 114.554 0.042 0.000 2.652 178 T HA -0.150 4.200 4.350 0.000 0.000 0.267 178 T C 1.856 176.582 174.700 0.043 0.000 1.039 178 T CA 1.667 63.806 62.100 0.066 0.000 1.153 178 T CB -0.434 68.504 68.868 0.116 0.000 0.863 178 T HN 0.163 nan 8.240 nan 0.000 0.428 179 L N 0.569 121.789 121.223 -0.005 0.000 2.261 179 L HA -0.025 4.315 4.340 0.000 0.000 0.216 179 L C 1.550 178.402 176.870 -0.031 0.000 1.114 179 L CA 0.857 55.660 54.840 -0.061 0.000 0.777 179 L CB -0.661 41.321 42.059 -0.128 0.000 0.910 179 L HN 0.281 nan 8.230 nan 0.000 0.440 180 L N 1.147 122.366 121.223 -0.006 0.000 2.855 180 L HA 0.120 4.460 4.340 0.000 0.000 0.245 180 L C -0.548 176.328 176.870 0.011 0.000 1.276 180 L CA -0.047 54.794 54.840 0.002 0.000 1.118 180 L CB -0.812 41.254 42.059 0.011 0.000 1.444 180 L HN 0.344 nan 8.230 nan 0.000 0.440 181 D N -1.936 118.474 120.400 0.017 0.000 2.266 181 D HA 0.202 4.842 4.640 0.000 0.000 0.174 181 D C 0.203 176.525 176.300 0.037 0.000 1.096 181 D CA 0.190 54.204 54.000 0.024 0.000 0.853 181 D CB 0.300 41.116 40.800 0.025 0.000 3.128 181 D HN 0.141 nan 8.370 nan 0.000 0.484 182 G N 3.506 112.326 108.800 0.034 0.000 2.565 182 G HA2 -0.186 3.775 3.960 0.000 0.000 0.295 182 G HA3 -0.186 3.775 3.960 0.000 0.000 0.295 182 G C -0.074 174.864 174.900 0.064 0.000 1.165 182 G CA 1.844 46.969 45.100 0.042 0.000 0.977 182 G HN 1.971 nan 8.290 nan 0.000 0.546 183 D N -0.182 120.265 120.400 0.079 0.000 8.490 183 D HA -0.168 4.472 4.640 0.000 0.000 0.253 183 D C 0.322 176.695 176.300 0.121 0.000 2.226 183 D CA 0.972 55.042 54.000 0.116 0.000 1.970 183 D CB -0.475 40.452 40.800 0.211 0.000 0.935 183 D HN 1.017 nan 8.370 nan 0.000 0.677 184 I N 1.383 122.010 120.570 0.096 0.000 2.993 184 I HA -0.058 4.112 4.170 0.000 0.000 0.286 184 I C 1.753 177.955 176.117 0.142 0.000 1.215 184 I CA 0.559 61.904 61.300 0.075 0.000 1.393 184 I CB -0.638 37.368 38.000 0.010 0.000 1.371 184 I HN 0.801 nan 8.210 nan 0.000 0.602 185 E N 1.480 121.739 120.200 0.098 0.000 2.586 185 E HA -0.220 4.130 4.350 0.000 0.000 0.259 185 E C -0.863 175.803 176.600 0.110 0.000 1.107 185 E CA 0.310 56.777 56.400 0.111 0.000 0.754 185 E CB -0.850 28.942 29.700 0.153 0.000 1.335 185 E HN 0.410 nan 8.360 nan 0.000 0.411 186 L N 0.000 121.271 121.223 0.081 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.863 54.840 0.039 0.000 0.813 186 L CB 0.000 42.078 42.059 0.031 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502