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 1hb2_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.017 0.000 1.055 3 S CA 0.000 58.207 58.200 0.012 0.000 1.107 3 S CB 0.000 63.205 63.200 0.008 0.000 0.593 4 V N 2.004 121.929 119.914 0.018 0.000 2.459 4 V HA 0.673 4.793 4.120 0.001 0.000 0.295 4 V C 0.238 176.344 176.094 0.019 0.000 1.029 4 V CA -0.471 61.845 62.300 0.026 0.000 0.874 4 V CB 1.496 33.337 31.823 0.031 0.000 0.985 4 V HN 0.849 nan 8.190 nan 0.000 0.438 5 S N 3.190 118.902 115.700 0.021 0.000 2.593 5 S HA 0.249 4.719 4.470 0.001 0.000 0.269 5 S C 0.067 174.674 174.600 0.012 0.000 1.334 5 S CA -0.374 57.834 58.200 0.014 0.000 1.015 5 S CB 0.557 63.764 63.200 0.012 0.000 0.912 5 S HN 0.719 nan 8.310 nan 0.000 0.541 6 K N 1.468 121.873 120.400 0.008 0.000 2.276 6 K HA 0.452 4.772 4.320 0.001 0.000 0.283 6 K C -0.087 176.518 176.600 0.007 0.000 1.044 6 K CA -0.549 55.741 56.287 0.006 0.000 0.944 6 K CB 0.449 32.954 32.500 0.008 0.000 1.012 6 K HN 0.648 nan 8.250 nan 0.000 0.472 7 A N 3.856 126.675 122.820 -0.000 0.000 2.407 7 A HA 0.068 4.388 4.320 0.001 0.000 0.248 7 A C -0.162 177.434 177.584 0.020 0.000 1.082 7 A CA -0.421 51.616 52.037 0.000 0.000 0.785 7 A CB 0.145 19.125 19.000 -0.033 0.000 1.020 7 A HN 0.880 nan 8.150 nan 0.000 0.489 8 N N 1.244 119.962 118.700 0.030 0.000 2.399 8 N HA 0.336 5.077 4.740 0.001 0.000 0.259 8 N C -1.092 174.462 175.510 0.073 0.000 1.160 8 N CA 0.233 53.310 53.050 0.046 0.000 0.946 8 N CB 0.333 38.842 38.487 0.037 0.000 1.156 8 N HN 0.246 nan 8.380 nan 0.000 0.489 9 V N 6.332 126.304 119.914 0.097 0.000 2.327 9 V HA 0.359 4.480 4.120 0.001 0.000 0.272 9 V C -2.021 174.191 176.094 0.196 0.000 1.019 9 V CA -1.418 60.969 62.300 0.146 0.000 0.814 9 V CB 0.982 32.877 31.823 0.120 0.000 1.040 9 V HN 0.623 nan 8.190 nan 0.000 0.440 10 P HA 0.270 nan 4.420 nan 0.000 0.272 10 P C -0.616 176.832 177.300 0.247 0.000 1.223 10 P CA -0.331 62.866 63.100 0.162 0.000 0.784 10 P CB 1.037 32.789 31.700 0.088 0.000 0.923 11 K N 2.220 122.741 120.400 0.202 0.000 2.253 11 K HA 0.470 4.791 4.320 0.001 0.000 0.277 11 K C -0.175 176.530 176.600 0.176 0.000 1.053 11 K CA -0.367 56.062 56.287 0.237 0.000 0.892 11 K CB 0.558 33.155 32.500 0.162 0.000 1.102 11 K HN 0.418 nan 8.250 nan 0.000 0.469 12 I N 2.344 123.046 120.570 0.220 0.000 2.362 12 I HA 0.059 4.230 4.170 0.001 0.000 0.289 12 I C -0.145 176.061 176.117 0.149 0.000 0.994 12 I CA -0.858 60.505 61.300 0.106 0.000 1.158 12 I CB 1.411 39.377 38.000 -0.057 0.000 1.315 12 I HN 0.533 nan 8.210 nan 0.000 0.451 13 D N 6.592 127.050 120.400 0.098 0.000 2.342 13 D HA 0.048 4.689 4.640 0.001 0.000 0.260 13 D C 0.840 177.208 176.300 0.114 0.000 1.278 13 D CA -0.132 53.935 54.000 0.111 0.000 0.910 13 D CB 1.361 42.206 40.800 0.075 0.000 1.079 13 D HN 0.382 nan 8.370 nan 0.000 0.496 14 V N 1.863 121.883 119.914 0.178 0.000 3.633 14 V HA 0.019 4.139 4.120 0.001 0.000 0.283 14 V C 1.859 178.093 176.094 0.233 0.000 1.305 14 V CA 0.672 63.075 62.300 0.171 0.000 1.153 14 V CB -0.654 31.297 31.823 0.213 0.000 0.950 14 V HN 0.486 nan 8.190 nan 0.000 0.432 15 S N 1.507 117.360 115.700 0.255 0.000 2.383 15 S HA -0.060 4.410 4.470 0.001 0.000 0.229 15 S C 0.003 174.769 174.600 0.277 0.000 1.030 15 S CA 1.635 60.030 58.200 0.324 0.000 1.002 15 S CB -1.924 61.380 63.200 0.173 0.000 0.829 15 S HN 0.585 nan 8.310 nan 0.000 0.467 16 P HA 0.045 nan 4.420 nan 0.000 0.222 16 P C 1.198 178.549 177.300 0.084 0.000 1.147 16 P CA 0.730 63.893 63.100 0.105 0.000 0.790 16 P CB -0.245 31.490 31.700 0.058 0.000 0.780 17 L N -3.021 118.221 121.223 0.033 0.000 2.456 17 L HA -0.051 4.290 4.340 0.001 0.000 0.224 17 L C 1.519 178.286 176.870 -0.173 0.000 1.148 17 L CA 0.893 55.675 54.840 -0.097 0.000 0.825 17 L CB -0.660 41.284 42.059 -0.192 0.000 0.937 17 L HN -0.043 nan 8.230 nan 0.000 0.450 18 F N -0.492 119.493 119.950 0.058 0.000 2.754 18 F HA 0.205 4.734 4.527 0.004 0.000 0.297 18 F C 1.694 177.523 175.800 0.048 0.000 1.122 18 F CA -0.041 57.994 58.000 0.057 0.000 1.400 18 F CB -0.112 38.922 39.000 0.057 0.000 1.117 18 F HN -0.058 nan 8.300 nan 0.000 0.587 19 G N -0.929 107.983 108.800 0.188 0.000 2.828 19 G HA2 0.233 4.193 3.960 0.001 0.000 0.244 19 G HA3 0.233 4.193 3.960 0.001 0.000 0.244 19 G C -0.336 174.611 174.900 0.079 0.000 1.365 19 G CA -0.329 44.845 45.100 0.124 0.000 1.041 19 G HN -0.037 nan 8.290 nan 0.000 0.560 20 D N -0.402 120.035 120.400 0.061 0.000 2.501 20 D HA 0.115 4.756 4.640 0.001 0.000 0.224 20 D C -0.495 175.826 176.300 0.035 0.000 1.202 20 D CA -0.093 53.934 54.000 0.045 0.000 0.829 20 D CB 0.872 41.696 40.800 0.040 0.000 1.023 20 D HN 0.218 nan 8.370 nan 0.000 0.499 21 D N 1.670 122.092 120.400 0.037 0.000 2.441 21 D HA 0.029 4.669 4.640 0.001 0.000 0.221 21 D C 1.394 177.707 176.300 0.023 0.000 1.156 21 D CA -0.125 53.892 54.000 0.028 0.000 0.896 21 D CB 0.878 41.696 40.800 0.030 0.000 1.028 21 D HN -0.172 nan 8.370 nan 0.000 0.509 22 Q N 2.678 122.489 119.800 0.019 0.000 2.084 22 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 22 Q C 1.854 177.860 176.000 0.010 0.000 0.978 22 Q CA 1.390 57.201 55.803 0.014 0.000 0.844 22 Q CB -0.562 28.183 28.738 0.012 0.000 0.898 22 Q HN 0.614 nan 8.270 nan 0.000 0.426 23 A N 1.358 124.184 122.820 0.009 0.000 1.902 23 A HA -0.086 4.234 4.320 0.001 0.000 0.217 23 A C 2.384 179.971 177.584 0.005 0.000 1.181 23 A CA 2.083 54.124 52.037 0.006 0.000 0.623 23 A CB -0.747 18.257 19.000 0.006 0.000 0.818 23 A HN 0.378 nan 8.150 nan 0.000 0.443 24 A N -0.263 122.564 122.820 0.010 0.000 1.933 24 A HA -0.153 4.167 4.320 0.001 0.000 0.218 24 A C 2.104 179.692 177.584 0.007 0.000 1.175 24 A CA 1.758 53.802 52.037 0.011 0.000 0.628 24 A CB -0.413 18.599 19.000 0.021 0.000 0.814 24 A HN 0.549 nan 8.150 nan 0.000 0.444 25 K N -0.965 119.440 120.400 0.009 0.000 2.097 25 K HA -0.078 4.242 4.320 0.001 0.000 0.206 25 K C 2.005 178.599 176.600 -0.008 0.000 1.049 25 K CA 1.373 57.661 56.287 0.001 0.000 0.933 25 K CB -0.253 32.252 32.500 0.007 0.000 0.717 25 K HN 0.366 nan 8.250 nan 0.000 0.442 26 M N 0.565 120.162 119.600 -0.005 0.000 2.159 26 M HA -0.122 4.358 4.480 0.001 0.000 0.263 26 M C 1.917 178.206 176.300 -0.018 0.000 1.063 26 M CA 1.557 56.853 55.300 -0.008 0.000 1.110 26 M CB -0.758 31.840 32.600 -0.003 0.000 1.374 26 M HN 0.114 nan 8.290 nan 0.000 0.411 27 R N -0.549 119.940 120.500 -0.017 0.000 2.115 27 R HA -0.062 4.278 4.340 0.001 0.000 0.230 27 R C 2.224 178.496 176.300 -0.046 0.000 1.111 27 R CA 0.987 57.072 56.100 -0.024 0.000 0.976 27 R CB -0.414 29.877 30.300 -0.015 0.000 0.870 27 R HN 0.217 nan 8.270 nan 0.000 0.445 28 V N 0.925 120.810 119.914 -0.049 0.000 2.358 28 V HA -0.195 3.926 4.120 0.001 0.000 0.246 28 V C 2.452 178.465 176.094 -0.136 0.000 1.047 28 V CA 1.873 64.121 62.300 -0.086 0.000 1.035 28 V CB -0.655 31.130 31.823 -0.063 0.000 0.658 28 V HN 0.367 nan 8.190 nan 0.000 0.452 29 A N -0.543 122.220 122.820 -0.095 0.000 1.940 29 A HA -0.291 4.029 4.320 0.001 0.000 0.219 29 A C 2.260 179.786 177.584 -0.096 0.000 1.176 29 A CA 1.991 53.971 52.037 -0.095 0.000 0.631 29 A CB -0.549 18.436 19.000 -0.024 0.000 0.814 29 A HN 0.511 nan 8.150 nan 0.000 0.446 30 Q N -0.092 119.667 119.800 -0.068 0.000 2.084 30 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 30 Q C 2.089 178.023 176.000 -0.111 0.000 0.978 30 Q CA 2.168 57.938 55.803 -0.055 0.000 0.844 30 Q CB -0.312 28.406 28.738 -0.034 0.000 0.898 30 Q HN 0.826 nan 8.270 nan 0.000 0.426 31 Q N -0.141 119.566 119.800 -0.156 0.000 2.084 31 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 31 Q C 2.290 178.070 176.000 -0.367 0.000 0.978 31 Q CA 1.416 57.089 55.803 -0.217 0.000 0.844 31 Q CB -0.081 28.531 28.738 -0.210 0.000 0.898 31 Q HN 0.417 nan 8.270 nan 0.000 0.426 32 I N 0.739 121.022 120.570 -0.478 0.000 2.226 32 I HA -0.271 3.899 4.170 0.001 0.000 0.245 32 I C 2.048 177.863 176.117 -0.504 0.000 1.100 32 I CA 1.355 62.232 61.300 -0.706 0.000 1.374 32 I CB -0.232 37.300 38.000 -0.780 0.000 1.057 32 I HN 0.231 nan 8.210 nan 0.000 0.413 33 D N 0.953 121.190 120.400 -0.273 0.000 2.104 33 D HA -0.208 4.432 4.640 0.001 0.000 0.194 33 D C 2.189 178.377 176.300 -0.186 0.000 0.994 33 D CA 1.678 55.603 54.000 -0.125 0.000 0.830 33 D CB 0.055 40.913 40.800 0.097 0.000 0.959 33 D HN 0.298 nan 8.370 nan 0.000 0.452 34 A N 0.444 123.175 122.820 -0.149 0.000 1.877 34 A HA -0.001 4.320 4.320 0.001 0.000 0.216 34 A C 2.396 179.894 177.584 -0.143 0.000 1.186 34 A CA 2.358 54.326 52.037 -0.115 0.000 0.620 34 A CB -1.204 17.745 19.000 -0.085 0.000 0.822 34 A HN 0.354 nan 8.150 nan 0.000 0.443 35 A N -0.713 121.995 122.820 -0.187 0.000 1.930 35 A HA -0.035 4.286 4.320 0.001 0.000 0.217 35 A C 2.395 179.894 177.584 -0.141 0.000 1.175 35 A CA 1.971 53.938 52.037 -0.117 0.000 0.627 35 A CB -0.753 18.194 19.000 -0.088 0.000 0.815 35 A HN 0.455 nan 8.150 nan 0.000 0.443 36 S N -0.489 115.023 115.700 -0.315 0.000 2.402 36 S HA -0.093 4.377 4.470 0.001 0.000 0.229 36 S C 1.910 176.313 174.600 -0.328 0.000 1.021 36 S CA 1.245 59.175 58.200 -0.450 0.000 0.974 36 S CB -0.203 62.287 63.200 -1.184 0.000 0.800 36 S HN 0.629 nan 8.310 nan 0.000 0.484 37 R N 0.442 120.783 120.500 -0.265 0.000 2.246 37 R HA 0.139 4.479 4.340 0.001 0.000 0.199 37 R C 1.311 177.557 176.300 -0.090 0.000 0.984 37 R CA 0.633 56.633 56.100 -0.166 0.000 1.015 37 R CB 0.054 30.265 30.300 -0.149 0.000 0.930 37 R HN 0.303 nan 8.270 nan 0.000 0.475 38 D N -0.481 119.874 120.400 -0.074 0.000 2.714 38 D HA -0.051 4.589 4.640 0.001 0.000 0.259 38 D C 1.631 177.927 176.300 -0.006 0.000 1.242 38 D CA 1.375 55.357 54.000 -0.030 0.000 1.106 38 D CB -0.200 40.589 40.800 -0.018 0.000 0.931 38 D HN -0.034 nan 8.370 nan 0.000 0.231 39 T N -3.020 111.552 114.554 0.031 0.000 3.023 39 T HA 0.244 4.594 4.350 0.001 0.000 0.266 39 T C 1.573 176.344 174.700 0.117 0.000 1.093 39 T CA 1.243 63.394 62.100 0.084 0.000 1.129 39 T CB -0.085 68.861 68.868 0.129 0.000 0.899 39 T HN 0.620 nan 8.240 nan 0.000 0.491 40 G N 0.355 109.177 108.800 0.036 0.000 2.175 40 G HA2 -0.131 3.830 3.960 0.001 0.000 0.244 40 G HA3 -0.131 3.830 3.960 0.001 0.000 0.244 40 G C -0.148 174.618 174.900 -0.222 0.000 0.982 40 G CA -0.133 44.909 45.100 -0.096 0.000 0.641 40 G HN 0.555 nan 8.290 nan 0.000 0.527 41 F N -0.009 119.925 119.950 -0.027 0.000 2.563 41 F HA 0.817 5.344 4.527 0.000 0.000 0.316 41 F C 0.095 175.916 175.800 0.035 0.000 1.076 41 F CA -1.128 56.822 58.000 -0.084 0.000 0.921 41 F CB 1.896 40.797 39.000 -0.164 0.000 1.209 41 F HN 0.254 nan 8.300 nan 0.000 0.462 42 F N -0.086 119.875 119.950 0.018 0.000 2.668 42 F HA 0.648 5.175 4.527 0.000 0.000 0.309 42 F C -2.285 173.473 175.800 -0.069 0.000 1.117 42 F CA -1.739 56.257 58.000 -0.007 0.000 0.951 42 F CB 0.944 39.937 39.000 -0.010 0.000 1.323 42 F HN 0.284 nan 8.300 nan 0.000 0.451 43 Y N 1.984 122.430 120.300 0.243 0.000 2.341 43 Y HA 0.660 5.210 4.550 0.001 0.000 0.340 43 Y C 0.363 176.459 175.900 0.327 0.000 0.997 43 Y CA -0.673 57.525 58.100 0.163 0.000 1.149 43 Y CB 1.612 40.157 38.460 0.142 0.000 1.171 43 Y HN 0.960 nan 8.280 nan 0.000 0.494 44 A N 4.412 127.486 122.820 0.423 0.000 2.354 44 A HA 0.605 4.925 4.320 0.001 0.000 0.281 44 A C -0.363 177.539 177.584 0.531 0.000 1.174 44 A CA -0.434 51.899 52.037 0.493 0.000 0.828 44 A CB -0.373 18.870 19.000 0.405 0.000 1.099 44 A HN 0.665 nan 8.150 nan 0.000 0.516 45 V N 0.791 120.952 119.914 0.411 0.000 3.019 45 V HA 0.616 4.737 4.120 0.001 0.000 0.317 45 V C 0.184 176.387 176.094 0.182 0.000 1.094 45 V CA -1.017 61.462 62.300 0.299 0.000 1.000 45 V CB 1.508 33.441 31.823 0.183 0.000 1.060 45 V HN 0.932 nan 8.190 nan 0.000 0.443 46 N N 1.109 119.801 118.700 -0.014 0.000 2.740 46 N HA -0.226 4.514 4.740 0.001 0.000 0.248 46 N C 0.544 176.068 175.510 0.024 0.000 1.062 46 N CA 1.389 54.410 53.050 -0.049 0.000 0.704 46 N CB -1.360 37.148 38.487 0.036 0.000 0.968 46 N HN 1.241 nan 8.380 nan 0.000 0.547 47 H N -2.468 116.727 119.070 0.208 0.000 2.551 47 H HA 0.370 4.926 4.556 0.000 0.000 0.266 47 H C 1.719 177.100 175.328 0.090 0.000 0.964 47 H CA 1.024 57.225 56.048 0.255 0.000 1.180 47 H CB 0.027 29.979 29.762 0.316 0.000 1.408 47 H HN 0.347 nan 8.280 nan 0.000 0.563 48 G N 0.481 109.269 108.800 -0.019 0.000 2.179 48 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 48 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 48 G C 0.141 175.130 174.900 0.148 0.000 0.977 48 G CA 0.330 45.413 45.100 -0.029 0.000 0.641 48 G HN 0.451 nan 8.290 nan 0.000 0.533 49 I N 0.879 121.735 120.570 0.478 0.000 2.396 49 I HA 0.214 4.384 4.170 0.001 0.000 0.292 49 I C 0.339 176.673 176.117 0.362 0.000 0.999 49 I CA -0.882 60.654 61.300 0.394 0.000 1.310 49 I CB 1.271 39.531 38.000 0.434 0.000 1.404 49 I HN 0.035 nan 8.210 nan 0.000 0.496 50 N N 5.739 124.583 118.700 0.240 0.000 2.605 50 N HA 0.039 4.779 4.740 0.001 0.000 0.258 50 N C 0.764 176.358 175.510 0.141 0.000 1.156 50 N CA -0.186 52.968 53.050 0.175 0.000 1.008 50 N CB 0.819 39.390 38.487 0.141 0.000 1.354 50 N HN 0.538 nan 8.380 nan 0.000 0.509 51 V N 1.064 121.041 119.914 0.106 0.000 2.719 51 V HA -0.078 4.043 4.120 0.001 0.000 0.252 51 V C 2.120 178.083 176.094 -0.219 0.000 1.065 51 V CA 0.957 63.171 62.300 -0.144 0.000 1.086 51 V CB -0.465 31.243 31.823 -0.192 0.000 0.700 51 V HN 0.486 nan 8.190 nan 0.000 0.467 52 Q N 1.459 121.229 119.800 -0.050 0.000 2.084 52 Q HA -0.236 4.105 4.340 0.001 0.000 0.202 52 Q C 2.486 178.447 176.000 -0.066 0.000 0.978 52 Q CA 2.347 58.127 55.803 -0.039 0.000 0.844 52 Q CB -0.230 28.514 28.738 0.009 0.000 0.898 52 Q HN 0.742 nan 8.270 nan 0.000 0.426 53 R N -0.012 120.468 120.500 -0.033 0.000 2.075 53 R HA -0.143 4.198 4.340 0.001 0.000 0.232 53 R C 2.543 178.761 176.300 -0.137 0.000 1.126 53 R CA 1.173 57.238 56.100 -0.060 0.000 0.963 53 R CB -0.353 29.966 30.300 0.033 0.000 0.858 53 R HN 0.280 nan 8.270 nan 0.000 0.435 54 L N 0.395 121.601 121.223 -0.028 0.000 2.013 54 L HA -0.191 4.149 4.340 0.001 0.000 0.212 54 L C 2.264 179.016 176.870 -0.196 0.000 1.073 54 L CA 2.423 57.231 54.840 -0.053 0.000 0.753 54 L CB -0.941 40.951 42.059 -0.279 0.000 0.890 54 L HN 0.170 nan 8.230 nan 0.000 0.432 55 S N -1.516 114.036 115.700 -0.248 0.000 2.382 55 S HA -0.250 4.221 4.470 0.001 0.000 0.228 55 S C 2.016 176.585 174.600 -0.051 0.000 1.027 55 S CA 1.399 59.532 58.200 -0.111 0.000 0.991 55 S CB -0.338 62.833 63.200 -0.049 0.000 0.823 55 S HN 0.695 nan 8.310 nan 0.000 0.469 56 Q N 1.255 120.998 119.800 -0.095 0.000 2.046 56 Q HA -0.009 4.331 4.340 0.001 0.000 0.200 56 Q C 2.013 177.941 176.000 -0.120 0.000 0.975 56 Q CA 1.620 57.372 55.803 -0.085 0.000 0.836 56 Q CB -0.216 28.464 28.738 -0.097 0.000 0.896 56 Q HN 0.286 nan 8.270 nan 0.000 0.428 57 K N -0.518 119.724 120.400 -0.263 0.000 2.097 57 K HA -0.044 4.276 4.320 0.001 0.000 0.205 57 K C 2.147 178.720 176.600 -0.045 0.000 1.050 57 K CA 1.656 57.763 56.287 -0.300 0.000 0.938 57 K CB -0.695 31.234 32.500 -0.951 0.000 0.718 57 K HN 0.278 nan 8.250 nan 0.000 0.442 58 T N 1.551 116.098 114.554 -0.011 0.000 2.777 58 T HA -0.124 4.227 4.350 0.001 0.000 0.266 58 T C 1.934 176.667 174.700 0.054 0.000 1.040 58 T CA 1.396 63.535 62.100 0.065 0.000 1.141 58 T CB -0.002 68.911 68.868 0.075 0.000 0.868 58 T HN 0.295 nan 8.240 nan 0.000 0.444 59 K N 1.050 121.499 120.400 0.081 0.000 2.057 59 K HA -0.138 4.183 4.320 0.001 0.000 0.207 59 K C 2.177 178.821 176.600 0.074 0.000 1.049 59 K CA 1.433 57.789 56.287 0.114 0.000 0.931 59 K CB -0.036 32.513 32.500 0.082 0.000 0.714 59 K HN 0.393 nan 8.250 nan 0.000 0.440 60 E N -0.256 119.969 120.200 0.042 0.000 2.085 60 E HA -0.213 4.138 4.350 0.001 0.000 0.194 60 E C 1.807 178.438 176.600 0.052 0.000 0.994 60 E CA 1.397 57.816 56.400 0.032 0.000 0.801 60 E CB -0.220 29.491 29.700 0.019 0.000 0.743 60 E HN 0.320 nan 8.360 nan 0.000 0.453 61 F N 1.102 120.975 119.950 -0.130 0.000 2.075 61 F HA -0.184 4.343 4.527 -0.001 0.000 0.297 61 F C 2.046 177.759 175.800 -0.144 0.000 1.113 61 F CA 1.968 59.794 58.000 -0.289 0.000 1.218 61 F CB -0.478 38.085 39.000 -0.729 0.000 0.984 61 F HN 0.027 nan 8.300 nan 0.000 0.472 62 H N -1.042 117.906 119.070 -0.204 0.000 2.387 62 H HA -0.140 4.416 4.556 0.001 0.000 0.299 62 H C 1.795 176.998 175.328 -0.207 0.000 1.090 62 H CA 1.404 57.298 56.048 -0.256 0.000 1.332 62 H CB 0.017 29.781 29.762 0.003 0.000 1.386 62 H HN 0.205 nan 8.280 nan 0.000 0.516 63 M N -0.024 119.579 119.600 0.004 0.000 2.556 63 M HA 0.029 4.510 4.480 0.001 0.000 0.245 63 M C 1.813 178.071 176.300 -0.070 0.000 1.128 63 M CA 0.557 55.843 55.300 -0.023 0.000 1.069 63 M CB -0.122 32.484 32.600 0.009 0.000 1.469 63 M HN 0.244 nan 8.290 nan 0.000 0.494 64 S N -0.916 114.722 115.700 -0.104 0.000 2.524 64 S HA 0.229 4.700 4.470 0.001 0.000 0.222 64 S C 0.754 175.285 174.600 -0.114 0.000 1.040 64 S CA -0.515 57.619 58.200 -0.111 0.000 0.915 64 S CB 0.194 63.312 63.200 -0.137 0.000 0.831 64 S HN 0.397 nan 8.310 nan 0.000 0.492 65 I N 4.050 124.518 120.570 -0.169 0.000 2.752 65 I HA 0.158 4.329 4.170 0.001 0.000 0.287 65 I C 0.411 176.399 176.117 -0.216 0.000 1.188 65 I CA 0.365 61.532 61.300 -0.222 0.000 1.427 65 I CB 1.023 38.645 38.000 -0.630 0.000 1.365 65 I HN 0.457 nan 8.210 nan 0.000 0.585 66 T N 3.652 118.104 114.554 -0.171 0.000 2.952 66 T HA 0.483 4.833 4.350 0.001 0.000 0.286 66 T C -1.936 172.645 174.700 -0.198 0.000 1.024 66 T CA -1.688 60.323 62.100 -0.147 0.000 1.029 66 T CB 1.470 70.292 68.868 -0.078 0.000 1.094 66 T HN 0.368 nan 8.240 nan 0.000 0.515 67 P HA -0.110 nan 4.420 nan 0.000 0.216 67 P C 1.436 178.671 177.300 -0.108 0.000 1.150 67 P CA 1.041 64.026 63.100 -0.192 0.000 0.837 67 P CB 0.113 31.763 31.700 -0.084 0.000 0.786 68 E N 0.310 120.520 120.200 0.015 0.000 2.058 68 E HA -0.242 4.108 4.350 0.001 0.000 0.194 68 E C 1.797 178.442 176.600 0.075 0.000 0.997 68 E CA 1.295 57.762 56.400 0.112 0.000 0.801 68 E CB -0.256 29.490 29.700 0.077 0.000 0.746 68 E HN 0.295 nan 8.360 nan 0.000 0.450 69 E N 0.328 120.516 120.200 -0.020 0.000 2.110 69 E HA -0.180 4.170 4.350 0.001 0.000 0.193 69 E C 2.147 178.677 176.600 -0.117 0.000 0.988 69 E CA 1.058 57.438 56.400 -0.034 0.000 0.804 69 E CB 0.020 29.686 29.700 -0.058 0.000 0.745 69 E HN 0.220 nan 8.360 nan 0.000 0.458 70 K N 0.142 120.345 120.400 -0.328 0.000 2.057 70 K HA -0.163 4.158 4.320 0.001 0.000 0.207 70 K C 1.856 178.340 176.600 -0.194 0.000 1.049 70 K CA 1.478 57.445 56.287 -0.533 0.000 0.931 70 K CB -0.217 31.777 32.500 -0.843 0.000 0.714 70 K HN 0.231 nan 8.250 nan 0.000 0.440 71 W N 1.824 123.100 121.300 -0.039 0.000 2.358 71 W HA -0.167 4.493 4.660 0.001 0.000 0.303 71 W C 1.704 178.297 176.519 0.124 0.000 1.208 71 W CA 0.397 57.761 57.345 0.031 0.000 1.274 71 W CB -0.106 29.357 29.460 0.005 0.000 1.138 71 W HN 0.085 nan 8.180 nan 0.000 0.515 72 D N -0.190 120.418 120.400 0.346 0.000 2.264 72 D HA -0.072 4.568 4.640 0.001 0.000 0.208 72 D C 1.784 178.291 176.300 0.345 0.000 0.966 72 D CA 1.148 55.349 54.000 0.336 0.000 0.864 72 D CB -0.291 40.637 40.800 0.212 0.000 0.933 72 D HN 0.233 nan 8.370 nan 0.000 0.499 73 L N -0.114 121.282 121.223 0.288 0.000 2.693 73 L HA 0.320 4.660 4.340 0.001 0.000 0.235 73 L C 0.779 177.864 176.870 0.358 0.000 1.127 73 L CA -0.369 54.639 54.840 0.280 0.000 0.914 73 L CB 0.268 42.516 42.059 0.314 0.000 1.193 73 L HN -0.165 nan 8.230 nan 0.000 0.502 74 A N 1.569 124.647 122.820 0.430 0.000 2.498 74 A HA 0.293 4.614 4.320 0.001 0.000 0.239 74 A C 0.557 178.376 177.584 0.392 0.000 1.068 74 A CA -0.374 51.900 52.037 0.395 0.000 0.766 74 A CB -0.077 19.151 19.000 0.379 0.000 1.003 74 A HN 0.340 nan 8.150 nan 0.000 0.497 75 I N 0.089 120.791 120.570 0.220 0.000 3.194 75 I HA 0.197 4.367 4.170 0.001 0.000 0.283 75 I C 1.575 177.777 176.117 0.142 0.000 1.199 75 I CA -0.184 61.173 61.300 0.094 0.000 1.328 75 I CB 0.479 38.361 38.000 -0.195 0.000 1.404 75 I HN 0.923 nan 8.210 nan 0.000 0.618 76 R N 2.773 123.314 120.500 0.069 0.000 2.193 76 R HA -0.068 4.272 4.340 0.001 0.000 0.229 76 R C 1.725 178.009 176.300 -0.028 0.000 1.110 76 R CA 1.319 57.446 56.100 0.045 0.000 0.988 76 R CB -0.659 29.659 30.300 0.030 0.000 0.871 76 R HN 0.827 nan 8.270 nan 0.000 0.458 77 A N 0.494 123.242 122.820 -0.121 0.000 2.019 77 A HA -0.118 4.202 4.320 0.001 0.000 0.219 77 A C 1.094 178.444 177.584 -0.390 0.000 1.164 77 A CA 0.931 52.789 52.037 -0.297 0.000 0.644 77 A CB -0.424 18.297 19.000 -0.465 0.000 0.805 77 A HN 0.542 nan 8.150 nan 0.000 0.449 78 Y N -1.967 118.355 120.300 0.037 0.000 2.498 78 Y HA 0.265 4.815 4.550 0.001 0.000 0.259 78 Y C 0.702 176.731 175.900 0.216 0.000 1.086 78 Y CA 0.050 58.240 58.100 0.149 0.000 1.287 78 Y CB 0.538 39.087 38.460 0.147 0.000 1.146 78 Y HN 0.308 nan 8.280 nan 0.000 0.523 79 N N 0.401 119.235 118.700 0.224 0.000 2.549 79 N HA 0.143 4.883 4.740 0.001 0.000 0.281 79 N C -0.118 175.363 175.510 -0.049 0.000 1.084 79 N CA -0.169 52.913 53.050 0.054 0.000 0.862 79 N CB 1.155 39.620 38.487 -0.037 0.000 1.333 79 N HN 0.028 nan 8.380 nan 0.000 0.523 80 K N 1.358 121.724 120.400 -0.057 0.000 2.360 80 K HA -0.041 4.280 4.320 0.001 0.000 0.201 80 K C 0.645 177.217 176.600 -0.047 0.000 1.046 80 K CA 0.958 57.218 56.287 -0.044 0.000 0.945 80 K CB 0.403 32.877 32.500 -0.044 0.000 0.750 80 K HN 0.613 nan 8.250 nan 0.000 0.464 81 E N -0.129 120.003 120.200 -0.113 0.000 2.274 81 E HA -0.114 4.237 4.350 0.001 0.000 0.194 81 E C 0.064 176.727 176.600 0.105 0.000 0.996 81 E CA 0.692 57.059 56.400 -0.055 0.000 0.840 81 E CB 0.011 29.642 29.700 -0.116 0.000 0.772 81 E HN 0.516 nan 8.360 nan 0.000 0.491 82 H N 0.731 119.830 119.070 0.049 0.000 2.483 82 H HA 0.154 4.711 4.556 0.001 0.000 0.224 82 H C 0.820 176.166 175.328 0.031 0.000 1.690 82 H CA -0.715 55.363 56.048 0.050 0.000 1.217 82 H CB 0.463 30.270 29.762 0.075 0.000 1.619 82 H HN -0.009 nan 8.280 nan 0.000 0.528 83 Q N 0.496 120.372 119.800 0.126 0.000 2.291 83 Q HA -0.116 4.224 4.340 0.001 0.000 0.206 83 Q C 0.788 176.818 176.000 0.051 0.000 0.976 83 Q CA 0.967 56.809 55.803 0.066 0.000 0.875 83 Q CB 0.215 28.977 28.738 0.041 0.000 0.927 83 Q HN 0.668 nan 8.270 nan 0.000 0.450 84 D N 0.381 120.814 120.400 0.055 0.000 2.347 84 D HA -0.037 4.604 4.640 0.001 0.000 0.213 84 D C 0.091 176.408 176.300 0.028 0.000 0.985 84 D CA 0.426 54.444 54.000 0.031 0.000 0.879 84 D CB 0.193 41.007 40.800 0.023 0.000 0.919 84 D HN 0.299 nan 8.370 nan 0.000 0.526 85 Q N 0.857 120.684 119.800 0.045 0.000 2.566 85 Q HA 0.210 4.551 4.340 0.001 0.000 0.221 85 Q C 0.734 176.744 176.000 0.017 0.000 1.195 85 Q CA -0.275 55.548 55.803 0.033 0.000 0.967 85 Q CB 1.633 30.405 28.738 0.056 0.000 1.337 85 Q HN -0.032 nan 8.270 nan 0.000 0.553 86 V N 1.766 121.683 119.914 0.005 0.000 2.492 86 V HA -0.069 4.052 4.120 0.001 0.000 0.241 86 V C 1.768 177.858 176.094 -0.008 0.000 1.041 86 V CA 1.232 63.524 62.300 -0.013 0.000 1.057 86 V CB 0.033 31.853 31.823 -0.005 0.000 0.711 86 V HN 0.574 nan 8.190 nan 0.000 0.468 87 R N 0.308 120.827 120.500 0.031 0.000 2.102 87 R HA 0.416 4.757 4.340 0.001 0.000 0.208 87 R C 1.002 177.376 176.300 0.123 0.000 1.131 87 R CA 0.725 56.879 56.100 0.091 0.000 1.054 87 R CB -0.025 30.311 30.300 0.060 0.000 0.954 87 R HN 0.400 nan 8.270 nan 0.000 0.465 88 A N 1.061 123.904 122.820 0.038 0.000 2.328 88 A HA 0.618 4.938 4.320 0.001 0.000 0.284 88 A C 0.222 177.781 177.584 -0.041 0.000 1.160 88 A CA 0.383 52.396 52.037 -0.040 0.000 0.818 88 A CB 0.672 19.622 19.000 -0.083 0.000 1.087 88 A HN 0.459 nan 8.150 nan 0.000 0.504 89 G N 0.148 108.882 108.800 -0.111 0.000 2.302 89 G HA2 0.204 4.165 3.960 0.001 0.000 0.276 89 G HA3 0.204 4.165 3.960 0.001 0.000 0.276 89 G C -1.235 173.837 174.900 0.287 0.000 1.316 89 G CA -0.653 44.482 45.100 0.060 0.000 0.988 89 G HN 1.026 nan 8.290 nan 0.000 0.479 90 Y N 0.335 120.838 120.300 0.338 0.000 2.308 90 Y HA 0.667 5.217 4.550 -0.000 0.000 0.329 90 Y C -0.516 175.527 175.900 0.240 0.000 1.111 90 Y CA -0.221 58.106 58.100 0.379 0.000 1.179 90 Y CB 1.094 39.706 38.460 0.254 0.000 1.201 90 Y HN 0.437 nan 8.280 nan 0.000 0.483 91 Y N 6.136 126.266 120.300 -0.283 0.000 2.478 91 Y HA 0.338 4.889 4.550 0.001 0.000 0.329 91 Y C -0.782 174.835 175.900 -0.472 0.000 0.967 91 Y CA -1.268 56.685 58.100 -0.246 0.000 1.255 91 Y CB 0.295 38.696 38.460 -0.099 0.000 1.103 91 Y HN 0.434 nan 8.280 nan 0.000 0.497 92 L N 2.455 123.181 121.223 -0.829 0.000 2.436 92 L HA 0.319 4.659 4.340 0.001 0.000 0.265 92 L C 0.825 177.479 176.870 -0.361 0.000 1.168 92 L CA 0.097 54.608 54.840 -0.548 0.000 0.815 92 L CB 0.664 42.229 42.059 -0.823 0.000 1.109 92 L HN 0.670 nan 8.230 nan 0.000 0.462 93 S N 1.936 117.531 115.700 -0.175 0.000 2.645 93 S HA 0.671 5.141 4.470 0.001 0.000 0.266 93 S C -0.202 174.355 174.600 -0.072 0.000 1.258 93 S CA -0.621 57.524 58.200 -0.092 0.000 0.990 93 S CB 0.693 63.841 63.200 -0.085 0.000 0.967 93 S HN 0.399 nan 8.310 nan 0.000 0.556 94 I N 1.381 121.943 120.570 -0.013 0.000 2.563 94 I HA 0.316 4.487 4.170 0.001 0.000 0.276 94 I C -2.736 173.376 176.117 -0.007 0.000 1.074 94 I CA -2.303 59.007 61.300 0.017 0.000 1.124 94 I CB 1.575 39.620 38.000 0.076 0.000 1.225 94 I HN 0.396 nan 8.210 nan 0.000 0.482 95 P HA 0.008 nan 4.420 nan 0.000 0.261 95 P C 1.079 178.359 177.300 -0.033 0.000 1.173 95 P CA 1.054 64.126 63.100 -0.047 0.000 0.760 95 P CB 0.573 32.247 31.700 -0.042 0.000 0.783 96 G N 2.546 111.314 108.800 -0.054 0.000 2.225 96 G HA2 -0.254 3.707 3.960 0.001 0.000 0.254 96 G HA3 -0.254 3.707 3.960 0.001 0.000 0.254 96 G C 0.996 175.883 174.900 -0.021 0.000 0.988 96 G CA 0.297 45.374 45.100 -0.038 0.000 0.625 96 G HN 0.513 nan 8.290 nan 0.000 0.527 97 K N -0.760 119.634 120.400 -0.010 0.000 2.567 97 K HA 0.236 4.556 4.320 0.001 0.000 0.199 97 K C 0.636 177.256 176.600 0.034 0.000 1.412 97 K CA 0.662 56.958 56.287 0.015 0.000 1.020 97 K CB 0.864 33.382 32.500 0.030 0.000 1.487 97 K HN 0.369 nan 8.250 nan 0.000 0.531 98 K N 0.696 121.115 120.400 0.031 0.000 2.578 98 K HA 0.492 4.812 4.320 0.001 0.000 0.250 98 K C -0.061 176.550 176.600 0.017 0.000 0.955 98 K CA -0.066 56.255 56.287 0.057 0.000 0.825 98 K CB 1.811 34.363 32.500 0.087 0.000 1.151 98 K HN -0.033 nan 8.250 nan 0.000 0.432 99 A N 4.056 126.901 122.820 0.042 0.000 1.943 99 A HA 0.075 4.396 4.320 0.001 0.000 0.213 99 A C 0.611 178.179 177.584 -0.027 0.000 1.181 99 A CA 0.376 52.403 52.037 -0.016 0.000 0.653 99 A CB 0.097 19.119 19.000 0.037 0.000 0.833 99 A HN 0.448 nan 8.150 nan 0.000 0.451 100 V N 1.589 121.486 119.914 -0.029 0.000 2.811 100 V HA 0.356 4.476 4.120 0.001 0.000 0.302 100 V C -0.220 175.762 176.094 -0.187 0.000 1.063 100 V CA 0.058 62.218 62.300 -0.233 0.000 1.088 100 V CB 1.002 32.598 31.823 -0.379 0.000 0.982 100 V HN 0.714 nan 8.190 nan 0.000 0.485 101 E N 4.422 124.466 120.200 -0.260 0.000 2.413 101 E HA 0.782 5.132 4.350 0.001 0.000 0.277 101 E C -1.323 175.093 176.600 -0.306 0.000 0.958 101 E CA -0.777 55.492 56.400 -0.217 0.000 0.779 101 E CB 2.264 31.907 29.700 -0.095 0.000 1.278 101 E HN 0.755 nan 8.360 nan 0.000 0.456 102 S N 0.769 116.228 115.700 -0.402 0.000 2.643 102 S HA 0.682 5.152 4.470 0.001 0.000 0.270 102 S C -1.579 172.788 174.600 -0.388 0.000 1.166 102 S CA -1.006 57.015 58.200 -0.299 0.000 0.815 102 S CB 1.316 64.327 63.200 -0.314 0.000 1.139 102 S HN 0.594 nan 8.310 nan 0.000 0.472 103 F N 1.059 120.908 119.950 -0.169 0.000 2.536 103 F HA 0.709 5.237 4.527 0.001 0.000 0.322 103 F C -0.578 175.255 175.800 0.056 0.000 1.144 103 F CA -0.791 57.212 58.000 0.004 0.000 0.924 103 F CB 1.491 40.671 39.000 0.300 0.000 1.181 103 F HN 1.060 nan 8.300 nan 0.000 0.438 104 C N 7.985 126.981 119.300 -0.505 0.000 2.382 104 C HA 0.858 5.318 4.460 0.001 0.000 0.327 104 C C -1.273 173.398 174.990 -0.531 0.000 1.250 104 C CA -0.389 58.396 59.018 -0.389 0.000 1.707 104 C CB -0.159 27.454 27.740 -0.211 0.000 2.272 104 C HN 0.842 nan 8.230 nan 0.000 0.506 105 Y N 4.187 124.242 120.300 -0.408 0.000 2.553 105 Y HA 0.824 5.375 4.550 0.000 0.000 0.347 105 Y C -1.090 174.768 175.900 -0.069 0.000 1.019 105 Y CA -1.452 56.438 58.100 -0.352 0.000 1.032 105 Y CB 0.492 38.688 38.460 -0.441 0.000 1.284 105 Y HN 0.610 nan 8.280 nan 0.000 0.466 106 L N 1.186 122.420 121.223 0.017 0.000 2.391 106 L HA 0.439 4.779 4.340 0.001 0.000 0.266 106 L C 0.081 176.733 176.870 -0.364 0.000 1.035 106 L CA -1.568 53.251 54.840 -0.036 0.000 0.877 106 L CB 0.673 42.767 42.059 0.059 0.000 1.504 106 L HN 0.737 nan 8.230 nan 0.000 0.503 107 N N 1.198 119.491 118.700 -0.678 0.000 2.294 107 N HA -0.040 4.701 4.740 0.001 0.000 0.263 107 N C -1.999 173.051 175.510 -0.767 0.000 1.281 107 N CA -0.739 51.617 53.050 -1.157 0.000 0.846 107 N CB 1.110 38.751 38.487 -1.410 0.000 1.061 107 N HN 0.229 nan 8.380 nan 0.000 0.478 108 P HA -0.016 nan 4.420 nan 0.000 0.225 108 P C 0.404 177.705 177.300 0.002 0.000 1.148 108 P CA 0.819 63.823 63.100 -0.160 0.000 0.779 108 P CB 0.290 31.943 31.700 -0.078 0.000 0.780 109 N N -1.263 117.433 118.700 -0.006 0.000 2.515 109 N HA -0.016 4.725 4.740 0.001 0.000 0.185 109 N C -0.042 175.618 175.510 0.250 0.000 1.109 109 N CA 0.499 53.629 53.050 0.134 0.000 0.903 109 N CB -0.324 38.272 38.487 0.181 0.000 0.969 109 N HN 0.114 nan 8.380 nan 0.000 0.450 110 F N 2.068 122.011 119.950 -0.011 0.000 2.651 110 F HA 0.130 4.658 4.527 0.002 0.000 0.347 110 F C 1.343 177.159 175.800 0.028 0.000 1.284 110 F CA -0.985 56.954 58.000 -0.101 0.000 1.175 110 F CB -1.295 37.627 39.000 -0.130 0.000 1.542 110 F HN -0.208 nan 8.300 nan 0.000 0.661 111 T N -0.710 114.009 114.554 0.275 0.000 2.897 111 T HA 0.369 4.720 4.350 0.001 0.000 0.278 111 T C -1.732 173.066 174.700 0.164 0.000 0.981 111 T CA -2.070 60.146 62.100 0.194 0.000 0.973 111 T CB 1.756 70.724 68.868 0.167 0.000 1.092 111 T HN 0.001 nan 8.240 nan 0.000 0.543 112 P HA -0.084 nan 4.420 nan 0.000 0.218 112 P C 0.935 178.282 177.300 0.079 0.000 1.148 112 P CA 1.160 64.311 63.100 0.085 0.000 0.822 112 P CB -0.110 31.631 31.700 0.068 0.000 0.784 113 D N -3.255 117.198 120.400 0.088 0.000 2.340 113 D HA -0.107 4.533 4.640 0.001 0.000 0.220 113 D C 0.723 177.070 176.300 0.078 0.000 1.039 113 D CA 0.049 54.087 54.000 0.064 0.000 0.866 113 D CB -1.307 39.520 40.800 0.044 0.000 0.913 113 D HN 0.212 nan 8.370 nan 0.000 0.523 114 H N 1.332 120.422 119.070 0.033 0.000 2.928 114 H HA 0.050 4.606 4.556 0.001 0.000 0.338 114 H C -1.588 173.720 175.328 -0.034 0.000 1.047 114 H CA -0.950 55.117 56.048 0.031 0.000 1.435 114 H CB 1.589 31.407 29.762 0.094 0.000 1.428 114 H HN -0.163 nan 8.280 nan 0.000 0.590 115 P HA -0.123 nan 4.420 nan 0.000 0.218 115 P C 1.402 178.675 177.300 -0.045 0.000 1.148 115 P CA 1.137 64.171 63.100 -0.111 0.000 0.822 115 P CB 0.350 31.941 31.700 -0.181 0.000 0.784 116 R N -1.029 119.526 120.500 0.091 0.000 2.153 116 R HA 0.067 4.407 4.340 0.001 0.000 0.218 116 R C 2.037 178.153 176.300 -0.308 0.000 1.072 116 R CA 0.786 56.708 56.100 -0.296 0.000 0.990 116 R CB -1.020 28.802 30.300 -0.796 0.000 0.889 116 R HN 0.261 nan 8.270 nan 0.000 0.452 117 I N 1.176 121.668 120.570 -0.130 0.000 2.286 117 I HA -0.178 3.992 4.170 0.001 0.000 0.245 117 I C 2.268 178.348 176.117 -0.063 0.000 1.104 117 I CA 1.093 62.331 61.300 -0.103 0.000 1.397 117 I CB -0.848 37.140 38.000 -0.019 0.000 1.072 117 I HN 0.105 nan 8.210 nan 0.000 0.417 118 Q N 0.701 120.480 119.800 -0.035 0.000 2.084 118 Q HA -0.081 4.259 4.340 0.001 0.000 0.202 118 Q C 2.280 178.245 176.000 -0.059 0.000 0.978 118 Q CA 1.751 57.533 55.803 -0.035 0.000 0.844 118 Q CB -0.298 28.425 28.738 -0.026 0.000 0.898 118 Q HN 0.512 nan 8.270 nan 0.000 0.426 119 A N 0.640 123.404 122.820 -0.093 0.000 2.167 119 A HA -0.064 4.257 4.320 0.001 0.000 0.214 119 A C 0.535 178.052 177.584 -0.113 0.000 1.151 119 A CA 0.462 52.437 52.037 -0.103 0.000 0.735 119 A CB -0.090 18.831 19.000 -0.132 0.000 0.802 119 A HN 0.392 nan 8.150 nan 0.000 0.467 120 K N 0.020 120.346 120.400 -0.123 0.000 3.117 120 K HA -0.113 4.207 4.320 0.001 0.000 0.269 120 K C -0.651 175.867 176.600 -0.136 0.000 1.098 120 K CA 0.761 56.985 56.287 -0.105 0.000 0.785 120 K CB -2.548 29.916 32.500 -0.060 0.000 1.242 120 K HN 0.500 nan 8.250 nan 0.000 0.491 121 T N 2.241 116.648 114.554 -0.244 0.000 2.888 121 T HA 0.177 4.527 4.350 0.001 0.000 0.301 121 T C -2.103 172.508 174.700 -0.148 0.000 1.001 121 T CA -0.937 60.969 62.100 -0.322 0.000 1.147 121 T CB 0.665 69.122 68.868 -0.684 0.000 0.931 121 T HN -0.005 nan 8.240 nan 0.000 0.541 122 P HA 0.034 nan 4.420 nan 0.000 0.266 122 P C 1.005 178.373 177.300 0.112 0.000 1.193 122 P CA 0.711 63.836 63.100 0.041 0.000 0.770 122 P CB 0.211 31.977 31.700 0.110 0.000 0.836 123 T N -1.760 112.832 114.554 0.063 0.000 7.013 123 T HA -0.258 4.093 4.350 0.001 0.000 0.288 123 T C 0.056 174.674 174.700 -0.137 0.000 2.146 123 T CA 1.034 63.133 62.100 -0.001 0.000 3.498 123 T CB -2.894 65.996 68.868 0.037 0.000 1.517 123 T HN 0.607 nan 8.240 nan 0.000 1.113 124 H N 1.998 120.974 119.070 -0.158 0.000 2.488 124 H HA 0.837 5.393 4.556 0.001 0.000 0.322 124 H C 0.217 175.420 175.328 -0.207 0.000 1.078 124 H CA -0.333 55.495 56.048 -0.367 0.000 1.260 124 H CB 1.158 30.481 29.762 -0.731 0.000 1.425 124 H HN 0.606 nan 8.280 nan 0.000 0.471 125 E N 1.331 121.552 120.200 0.035 0.000 2.383 125 E HA 0.370 4.721 4.350 0.001 0.000 0.275 125 E C -0.997 175.682 176.600 0.132 0.000 0.918 125 E CA -1.060 55.376 56.400 0.059 0.000 0.764 125 E CB 2.861 32.593 29.700 0.053 0.000 1.252 125 E HN 0.196 nan 8.360 nan 0.000 0.449 126 V N 2.844 122.813 119.914 0.091 0.000 2.461 126 V HA 0.109 4.229 4.120 0.001 0.000 0.275 126 V C 0.184 176.319 176.094 0.067 0.000 1.047 126 V CA -0.772 61.598 62.300 0.117 0.000 0.955 126 V CB 0.591 32.473 31.823 0.099 0.000 0.988 126 V HN 0.568 nan 8.190 nan 0.000 0.471 127 N N 2.788 121.527 118.700 0.066 0.000 2.395 127 N HA 0.157 4.897 4.740 0.001 0.000 0.246 127 N C -0.237 175.167 175.510 -0.177 0.000 1.246 127 N CA -0.000 52.981 53.050 -0.114 0.000 0.879 127 N CB 1.242 39.662 38.487 -0.111 0.000 1.098 127 N HN 0.640 nan 8.380 nan 0.000 0.444 128 V N -1.107 118.608 119.914 -0.331 0.000 2.581 128 V HA 0.759 4.879 4.120 0.001 0.000 0.303 128 V C -0.908 175.013 176.094 -0.288 0.000 1.041 128 V CA -0.913 61.290 62.300 -0.161 0.000 0.907 128 V CB 1.045 32.852 31.823 -0.026 0.000 0.994 128 V HN 0.562 nan 8.190 nan 0.000 0.442 129 W N 2.810 124.249 121.300 0.232 0.000 2.950 129 W HA 0.744 5.405 4.660 0.002 0.000 0.340 129 W C -2.212 174.397 176.519 0.150 0.000 1.139 129 W CA -1.663 55.812 57.345 0.218 0.000 1.188 129 W CB 1.639 31.178 29.460 0.132 0.000 1.426 129 W HN 0.510 nan 8.180 nan 0.000 0.531 130 P HA 0.023 nan 4.420 nan 0.000 0.273 130 P C -0.590 176.872 177.300 0.270 0.000 1.250 130 P CA -0.159 63.070 63.100 0.216 0.000 0.793 130 P CB 0.738 32.437 31.700 -0.001 0.000 1.011 131 D N -0.459 120.085 120.400 0.240 0.000 2.458 131 D HA -0.066 4.574 4.640 0.001 0.000 0.243 131 D C 1.262 177.686 176.300 0.206 0.000 1.146 131 D CA 0.089 54.206 54.000 0.195 0.000 0.877 131 D CB 0.573 41.461 40.800 0.147 0.000 1.176 131 D HN 0.295 nan 8.370 nan 0.000 0.461 132 E N 1.890 122.180 120.200 0.150 0.000 2.118 132 E HA -0.217 4.133 4.350 0.001 0.000 0.195 132 E C 1.762 178.419 176.600 0.095 0.000 0.992 132 E CA 2.216 58.690 56.400 0.122 0.000 0.804 132 E CB -0.341 29.400 29.700 0.068 0.000 0.741 132 E HN 0.678 nan 8.360 nan 0.000 0.458 133 T N -1.733 112.861 114.554 0.067 0.000 2.867 133 T HA -0.090 4.261 4.350 0.001 0.000 0.268 133 T C 1.748 176.448 174.700 0.001 0.000 1.057 133 T CA 1.258 63.377 62.100 0.032 0.000 1.136 133 T CB -0.195 68.687 68.868 0.023 0.000 0.874 133 T HN 0.119 nan 8.240 nan 0.000 0.466 134 K N 0.163 120.566 120.400 0.005 0.000 2.228 134 K HA 0.032 4.353 4.320 0.001 0.000 0.202 134 K C 0.605 176.986 176.600 -0.364 0.000 1.051 134 K CA 0.717 56.924 56.287 -0.133 0.000 0.960 134 K CB 0.118 32.575 32.500 -0.072 0.000 0.743 134 K HN 0.540 nan 8.250 nan 0.000 0.458 135 H N 0.673 119.772 119.070 0.048 0.000 2.439 135 H HA 0.201 4.757 4.556 0.000 0.000 0.230 135 H C -2.602 172.790 175.328 0.107 0.000 1.420 135 H CA -2.072 54.020 56.048 0.073 0.000 1.305 135 H CB 0.612 30.434 29.762 0.100 0.000 1.667 135 H HN 0.033 nan 8.280 nan 0.000 0.515 136 P HA -0.006 nan 4.420 nan 0.000 0.263 136 P C 1.263 178.628 177.300 0.109 0.000 1.195 136 P CA 1.167 64.319 63.100 0.088 0.000 0.762 136 P CB 0.774 32.496 31.700 0.037 0.000 0.799 137 G N 3.045 111.898 108.800 0.087 0.000 2.212 137 G HA2 -0.395 3.565 3.960 0.001 0.000 0.266 137 G HA3 -0.395 3.565 3.960 0.001 0.000 0.266 137 G C 0.632 175.596 174.900 0.107 0.000 0.978 137 G CA 0.325 45.468 45.100 0.072 0.000 0.632 137 G HN 0.491 nan 8.290 nan 0.000 0.537 138 F N 1.273 121.231 119.950 0.014 0.000 2.075 138 F HA -0.022 4.504 4.527 -0.001 0.000 0.297 138 F C 2.674 178.391 175.800 -0.138 0.000 1.113 138 F CA 2.713 60.712 58.000 -0.003 0.000 1.218 138 F CB -0.442 38.573 39.000 0.025 0.000 0.984 138 F HN 0.352 nan 8.300 nan 0.000 0.472 139 Q N 0.137 119.654 119.800 -0.473 0.000 2.061 139 Q HA -0.241 4.099 4.340 0.001 0.000 0.204 139 Q C 1.854 177.354 176.000 -0.833 0.000 0.984 139 Q CA 2.214 57.348 55.803 -1.115 0.000 0.846 139 Q CB -0.337 27.747 28.738 -1.089 0.000 0.902 139 Q HN 0.427 nan 8.270 nan 0.000 0.421 140 D N -0.174 119.969 120.400 -0.427 0.000 2.117 140 D HA -0.162 4.479 4.640 0.001 0.000 0.197 140 D C 1.607 177.785 176.300 -0.204 0.000 0.987 140 D CA 0.945 54.785 54.000 -0.266 0.000 0.829 140 D CB -0.405 40.319 40.800 -0.128 0.000 0.961 140 D HN 0.288 nan 8.370 nan 0.000 0.460 141 F N 1.839 121.638 119.950 -0.251 0.000 2.102 141 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 141 F C 2.257 177.952 175.800 -0.175 0.000 1.105 141 F CA 1.668 59.572 58.000 -0.160 0.000 1.239 141 F CB -0.240 38.693 39.000 -0.111 0.000 0.991 141 F HN -0.066 nan 8.300 nan 0.000 0.474 142 A N -0.039 122.527 122.820 -0.424 0.000 1.933 142 A HA -0.180 4.140 4.320 0.001 0.000 0.218 142 A C 2.119 179.555 177.584 -0.245 0.000 1.175 142 A CA 1.813 53.609 52.037 -0.402 0.000 0.628 142 A CB -0.854 17.663 19.000 -0.805 0.000 0.814 142 A HN 0.568 nan 8.150 nan 0.000 0.444 143 E N -1.058 118.922 120.200 -0.367 0.000 2.072 143 E HA -0.237 4.113 4.350 0.001 0.000 0.191 143 E C 2.234 178.760 176.600 -0.123 0.000 0.985 143 E CA 1.328 57.606 56.400 -0.204 0.000 0.801 143 E CB -0.115 29.448 29.700 -0.229 0.000 0.750 143 E HN 0.667 nan 8.360 nan 0.000 0.452 144 Q N 0.175 119.893 119.800 -0.137 0.000 2.119 144 Q HA -0.208 4.132 4.340 0.001 0.000 0.201 144 Q C 1.790 177.707 176.000 -0.139 0.000 0.972 144 Q CA 1.341 57.109 55.803 -0.058 0.000 0.847 144 Q CB -0.390 28.282 28.738 -0.110 0.000 0.903 144 Q HN 0.389 nan 8.270 nan 0.000 0.433 145 Y N -0.461 119.592 120.300 -0.411 0.000 2.181 145 Y HA -0.264 4.286 4.550 -0.000 0.000 0.288 145 Y C 1.901 177.666 175.900 -0.226 0.000 1.146 145 Y CA 1.840 59.727 58.100 -0.355 0.000 1.164 145 Y CB -0.699 37.509 38.460 -0.420 0.000 0.982 145 Y HN 0.296 nan 8.280 nan 0.000 0.515 146 Y N -0.753 119.271 120.300 -0.460 0.000 2.114 146 Y HA -0.344 4.206 4.550 -0.000 0.000 0.282 146 Y C 1.872 177.313 175.900 -0.766 0.000 1.165 146 Y CA 2.298 59.980 58.100 -0.696 0.000 1.148 146 Y CB -0.852 37.222 38.460 -0.643 0.000 0.972 146 Y HN 0.227 nan 8.280 nan 0.000 0.504 147 W N 0.098 121.374 121.300 -0.040 0.000 2.436 147 W HA -0.119 4.540 4.660 -0.001 0.000 0.284 147 W C 2.041 178.481 176.519 -0.133 0.000 1.225 147 W CA 0.519 57.819 57.345 -0.076 0.000 1.271 147 W CB -0.221 29.191 29.460 -0.080 0.000 1.114 147 W HN 0.026 nan 8.180 nan 0.000 0.559 148 D N -0.053 120.300 120.400 -0.079 0.000 2.097 148 D HA -0.171 4.469 4.640 0.001 0.000 0.197 148 D C 2.253 178.392 176.300 -0.269 0.000 0.984 148 D CA 1.257 55.187 54.000 -0.116 0.000 0.826 148 D CB -0.818 39.915 40.800 -0.112 0.000 0.973 148 D HN 0.012 nan 8.370 nan 0.000 0.460 149 V N 0.126 119.618 119.914 -0.703 0.000 2.719 149 V HA -0.131 3.989 4.120 0.001 0.000 0.252 149 V C 1.913 177.582 176.094 -0.709 0.000 1.065 149 V CA 0.857 62.626 62.300 -0.885 0.000 1.086 149 V CB -0.400 30.597 31.823 -1.377 0.000 0.700 149 V HN 0.059 nan 8.190 nan 0.000 0.467 150 F N 1.807 121.331 119.950 -0.711 0.000 2.126 150 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 150 F C 2.123 177.996 175.800 0.121 0.000 1.096 150 F CA 2.054 59.982 58.000 -0.120 0.000 1.255 150 F CB -0.875 38.126 39.000 0.003 0.000 0.997 150 F HN 0.202 nan 8.300 nan 0.000 0.479 151 G N 0.492 109.481 108.800 0.314 0.000 2.418 151 G HA2 -0.287 3.673 3.960 0.001 0.000 0.217 151 G HA3 -0.287 3.673 3.960 0.001 0.000 0.217 151 G C 1.572 176.599 174.900 0.212 0.000 1.158 151 G CA 0.970 46.252 45.100 0.302 0.000 0.771 151 G HN 0.444 nan 8.290 nan 0.000 0.545 152 L N 1.171 122.474 121.223 0.133 0.000 2.046 152 L HA 0.022 4.362 4.340 0.001 0.000 0.208 152 L C 2.824 179.666 176.870 -0.047 0.000 1.077 152 L CA 2.484 57.392 54.840 0.113 0.000 0.747 152 L CB -0.760 41.273 42.059 -0.044 0.000 0.896 152 L HN 0.158 nan 8.230 nan 0.000 0.432 153 S N -0.682 114.971 115.700 -0.078 0.000 2.382 153 S HA -0.159 4.311 4.470 0.001 0.000 0.228 153 S C 1.980 176.497 174.600 -0.138 0.000 1.027 153 S CA 1.362 59.495 58.200 -0.111 0.000 0.991 153 S CB -0.379 62.794 63.200 -0.044 0.000 0.823 153 S HN 0.586 nan 8.310 nan 0.000 0.469 154 S N 1.733 117.410 115.700 -0.039 0.000 2.368 154 S HA -0.075 4.396 4.470 0.001 0.000 0.225 154 S C 2.284 176.862 174.600 -0.037 0.000 1.030 154 S CA 1.036 59.248 58.200 0.019 0.000 0.999 154 S CB -0.524 62.721 63.200 0.075 0.000 0.844 154 S HN 0.623 nan 8.310 nan 0.000 0.459 155 A N 1.421 124.148 122.820 -0.155 0.000 1.902 155 A HA -0.005 4.315 4.320 0.001 0.000 0.217 155 A C 2.123 179.609 177.584 -0.163 0.000 1.181 155 A CA 1.153 52.997 52.037 -0.321 0.000 0.623 155 A CB -0.744 17.680 19.000 -0.959 0.000 0.818 155 A HN 0.450 nan 8.150 nan 0.000 0.443 156 L N -0.613 120.560 121.223 -0.083 0.000 2.046 156 L HA -0.177 4.164 4.340 0.001 0.000 0.208 156 L C 2.498 179.486 176.870 0.196 0.000 1.077 156 L CA 1.008 55.890 54.840 0.070 0.000 0.747 156 L CB -0.537 41.600 42.059 0.129 0.000 0.896 156 L HN 0.370 nan 8.230 nan 0.000 0.432 157 L N -0.406 120.887 121.223 0.116 0.000 2.131 157 L HA -0.212 4.128 4.340 0.001 0.000 0.210 157 L C 2.564 179.627 176.870 0.321 0.000 1.092 157 L CA 1.244 56.208 54.840 0.206 0.000 0.759 157 L CB -0.434 41.660 42.059 0.059 0.000 0.903 157 L HN 0.252 nan 8.230 nan 0.000 0.435 158 K N -0.048 120.460 120.400 0.179 0.000 2.097 158 K HA -0.095 4.225 4.320 0.001 0.000 0.205 158 K C 2.165 178.854 176.600 0.149 0.000 1.050 158 K CA 1.228 57.607 56.287 0.154 0.000 0.938 158 K CB -0.405 32.131 32.500 0.059 0.000 0.718 158 K HN 0.373 nan 8.250 nan 0.000 0.442 159 G N 0.224 109.084 108.800 0.099 0.000 2.402 159 G HA2 -0.240 3.720 3.960 0.001 0.000 0.216 159 G HA3 -0.240 3.720 3.960 0.001 0.000 0.216 159 G C 1.188 176.139 174.900 0.085 0.000 1.162 159 G CA 0.657 45.773 45.100 0.026 0.000 0.777 159 G HN 0.205 nan 8.290 nan 0.000 0.539 160 Y N 1.318 121.735 120.300 0.195 0.000 2.181 160 Y HA 0.022 4.572 4.550 0.000 0.000 0.288 160 Y C 3.150 179.340 175.900 0.484 0.000 1.146 160 Y CA 0.979 59.276 58.100 0.327 0.000 1.164 160 Y CB -0.295 38.311 38.460 0.243 0.000 0.982 160 Y HN 0.267 nan 8.280 nan 0.000 0.515 161 A N 0.099 123.306 122.820 0.644 0.000 1.858 161 A HA -0.178 4.143 4.320 0.001 0.000 0.216 161 A C 2.242 179.908 177.584 0.136 0.000 1.190 161 A CA 1.726 53.967 52.037 0.340 0.000 0.617 161 A CB -1.142 18.010 19.000 0.254 0.000 0.827 161 A HN 0.462 nan 8.150 nan 0.000 0.443 162 L N -0.776 120.525 121.223 0.130 0.000 2.083 162 L HA -0.217 4.124 4.340 0.001 0.000 0.209 162 L C 3.076 179.991 176.870 0.074 0.000 1.083 162 L CA 1.046 55.922 54.840 0.059 0.000 0.752 162 L CB -0.578 41.507 42.059 0.043 0.000 0.899 162 L HN 0.459 nan 8.230 nan 0.000 0.433 163 A N -0.093 122.810 122.820 0.139 0.000 1.972 163 A HA -0.135 4.186 4.320 0.001 0.000 0.219 163 A C 2.058 179.783 177.584 0.236 0.000 1.169 163 A CA 1.345 53.494 52.037 0.187 0.000 0.635 163 A CB -0.549 18.593 19.000 0.236 0.000 0.810 163 A HN 0.422 nan 8.150 nan 0.000 0.446 164 L N -1.131 120.216 121.223 0.207 0.000 2.611 164 L HA 0.245 4.585 4.340 0.001 0.000 0.229 164 L C 1.485 178.328 176.870 -0.046 0.000 1.137 164 L CA 0.460 55.371 54.840 0.119 0.000 0.901 164 L CB -0.061 42.117 42.059 0.199 0.000 1.098 164 L HN 0.561 nan 8.230 nan 0.000 0.456 165 G N -0.315 108.448 108.800 -0.061 0.000 2.136 165 G HA2 -0.216 3.744 3.960 0.001 0.000 0.242 165 G HA3 -0.216 3.744 3.960 0.001 0.000 0.242 165 G C 0.244 175.008 174.900 -0.227 0.000 0.989 165 G CA -0.044 44.981 45.100 -0.126 0.000 0.682 165 G HN 0.178 nan 8.290 nan 0.000 0.522 166 K N 0.401 120.631 120.400 -0.284 0.000 2.245 166 K HA 0.575 4.896 4.320 0.001 0.000 0.234 166 K C 0.654 177.157 176.600 -0.162 0.000 1.021 166 K CA -0.539 55.522 56.287 -0.376 0.000 0.898 166 K CB 0.952 32.973 32.500 -0.798 0.000 1.163 166 K HN 0.533 nan 8.250 nan 0.000 0.459 167 E N -0.072 120.070 120.200 -0.095 0.000 2.390 167 E HA -0.017 4.334 4.350 0.001 0.000 0.261 167 E C 0.709 177.331 176.600 0.037 0.000 1.076 167 E CA 0.067 56.460 56.400 -0.013 0.000 0.905 167 E CB 0.404 30.109 29.700 0.009 0.000 0.984 167 E HN 0.585 nan 8.360 nan 0.000 0.427 168 E N 2.171 122.401 120.200 0.048 0.000 2.265 168 E HA -0.266 4.085 4.350 0.001 0.000 0.196 168 E C 0.408 177.079 176.600 0.118 0.000 0.996 168 E CA 1.469 57.919 56.400 0.083 0.000 0.832 168 E CB -0.392 29.346 29.700 0.063 0.000 0.756 168 E HN 0.644 nan 8.360 nan 0.000 0.491 169 N N -0.355 118.404 118.700 0.100 0.000 2.314 169 N HA 0.076 4.816 4.740 0.001 0.000 0.200 169 N C 0.580 176.153 175.510 0.105 0.000 1.135 169 N CA -0.222 52.889 53.050 0.101 0.000 0.835 169 N CB -0.063 38.456 38.487 0.055 0.000 0.989 169 N HN 0.121 nan 8.380 nan 0.000 0.478 170 F N 0.568 120.476 119.950 -0.069 0.000 2.120 170 F HA -0.224 4.303 4.527 0.000 0.000 0.300 170 F C 1.059 176.784 175.800 -0.126 0.000 1.095 170 F CA 1.734 59.619 58.000 -0.192 0.000 1.249 170 F CB 0.026 38.777 39.000 -0.415 0.000 0.995 170 F HN 0.004 nan 8.300 nan 0.000 0.480 171 F N -0.446 119.652 119.950 0.246 0.000 2.317 171 F HA 0.261 4.789 4.527 0.001 0.000 0.290 171 F C 2.456 178.353 175.800 0.162 0.000 1.075 171 F CA 0.720 58.827 58.000 0.178 0.000 1.380 171 F CB -1.488 37.618 39.000 0.178 0.000 1.093 171 F HN -0.046 nan 8.300 nan 0.000 0.524 172 A N 1.281 124.295 122.820 0.323 0.000 2.024 172 A HA -0.207 4.113 4.320 0.001 0.000 0.220 172 A C 2.278 179.981 177.584 0.198 0.000 1.164 172 A CA 1.702 53.896 52.037 0.263 0.000 0.643 172 A CB -0.914 18.211 19.000 0.207 0.000 0.806 172 A HN 0.478 nan 8.150 nan 0.000 0.451 173 R N -1.344 119.196 120.500 0.066 0.000 2.237 173 R HA -0.109 4.231 4.340 0.001 0.000 0.219 173 R C 0.921 177.126 176.300 -0.158 0.000 1.080 173 R CA 1.590 57.640 56.100 -0.083 0.000 0.995 173 R CB -0.597 29.576 30.300 -0.212 0.000 0.875 173 R HN 0.646 nan 8.270 nan 0.000 0.462 174 H N -0.825 118.321 119.070 0.127 0.000 2.586 174 H HA 0.101 4.658 4.556 0.001 0.000 0.273 174 H C -0.626 174.837 175.328 0.224 0.000 0.997 174 H CA -0.105 56.024 56.048 0.135 0.000 1.177 174 H CB 0.337 30.154 29.762 0.091 0.000 1.471 174 H HN 0.090 nan 8.280 nan 0.000 0.538 175 F N 2.986 123.030 119.950 0.157 0.000 2.307 175 F HA 0.330 4.857 4.527 0.000 0.000 0.369 175 F C -0.661 175.335 175.800 0.326 0.000 1.076 175 F CA -0.998 57.090 58.000 0.146 0.000 1.149 175 F CB 0.228 39.223 39.000 -0.007 0.000 1.410 175 F HN -0.327 nan 8.300 nan 0.000 0.481 176 K N 6.232 126.744 120.400 0.186 0.000 2.318 176 K HA 0.438 4.759 4.320 0.001 0.000 0.249 176 K C -2.182 174.487 176.600 0.114 0.000 0.942 176 K CA -2.325 54.080 56.287 0.197 0.000 0.808 176 K CB 1.662 34.251 32.500 0.148 0.000 1.189 176 K HN 0.125 nan 8.250 nan 0.000 0.428 177 P HA -0.125 nan 4.420 nan 0.000 0.218 177 P C 0.245 177.563 177.300 0.030 0.000 1.148 177 P CA 1.232 64.199 63.100 -0.222 0.000 0.822 177 P CB 0.408 31.765 31.700 -0.572 0.000 0.784 178 D N -0.954 119.485 120.400 0.065 0.000 2.312 178 D HA -0.098 4.543 4.640 0.001 0.000 0.211 178 D C 0.767 177.300 176.300 0.389 0.000 0.964 178 D CA 1.264 55.378 54.000 0.189 0.000 0.877 178 D CB -0.228 40.650 40.800 0.130 0.000 0.924 178 D HN 0.385 nan 8.370 nan 0.000 0.515 179 D N -2.298 118.309 120.400 0.345 0.000 2.497 179 D HA -0.022 4.618 4.640 0.001 0.000 0.256 179 D C 0.349 176.914 176.300 0.442 0.000 1.273 179 D CA -0.259 54.047 54.000 0.509 0.000 0.812 179 D CB -0.637 40.429 40.800 0.443 0.000 1.190 179 D HN -0.201 nan 8.370 nan 0.000 0.524 180 T N 0.691 115.415 114.554 0.282 0.000 2.946 180 T HA 0.090 4.440 4.350 0.001 0.000 0.311 180 T C 0.976 175.827 174.700 0.251 0.000 1.063 180 T CA 0.011 62.268 62.100 0.260 0.000 1.139 180 T CB 0.341 69.361 68.868 0.254 0.000 0.994 180 T HN 0.198 nan 8.240 nan 0.000 0.547 181 L N 3.791 125.151 121.223 0.228 0.000 2.629 181 L HA 0.335 4.675 4.340 0.001 0.000 0.230 181 L C 1.575 178.518 176.870 0.121 0.000 1.151 181 L CA -0.488 54.473 54.840 0.201 0.000 0.924 181 L CB -0.633 41.524 42.059 0.164 0.000 1.137 181 L HN 0.733 nan 8.230 nan 0.000 0.457 182 A N 0.426 123.306 122.820 0.099 0.000 2.520 182 A HA 0.355 4.676 4.320 0.001 0.000 0.235 182 A C 0.523 178.105 177.584 -0.003 0.000 1.065 182 A CA 0.226 52.205 52.037 -0.096 0.000 0.764 182 A CB 0.165 18.984 19.000 -0.301 0.000 1.002 182 A HN 0.349 nan 8.150 nan 0.000 0.502 183 S N 0.412 116.042 115.700 -0.117 0.000 2.570 183 S HA 0.696 5.167 4.470 0.001 0.000 0.286 183 S C -0.789 173.803 174.600 -0.014 0.000 1.099 183 S CA -0.741 57.471 58.200 0.019 0.000 0.913 183 S CB 1.528 64.764 63.200 0.061 0.000 1.085 183 S HN 0.810 nan 8.310 nan 0.000 0.480 184 V N 1.964 121.802 119.914 -0.126 0.000 2.483 184 V HA 0.618 4.739 4.120 0.001 0.000 0.295 184 V C -0.646 175.338 176.094 -0.184 0.000 1.035 184 V CA -0.601 61.595 62.300 -0.174 0.000 0.896 184 V CB 1.591 33.118 31.823 -0.492 0.000 0.986 184 V HN 0.845 nan 8.190 nan 0.000 0.447 185 V N 5.965 125.864 119.914 -0.025 0.000 2.444 185 V HA 0.448 4.568 4.120 0.001 0.000 0.294 185 V C -0.324 175.839 176.094 0.116 0.000 1.022 185 V CA -0.533 61.769 62.300 0.003 0.000 0.850 185 V CB 1.758 33.576 31.823 -0.009 0.000 0.992 185 V HN 0.650 nan 8.190 nan 0.000 0.426 186 L N 6.257 127.615 121.223 0.225 0.000 2.315 186 L HA 0.538 4.878 4.340 0.001 0.000 0.278 186 L C -0.443 176.662 176.870 0.391 0.000 1.088 186 L CA -0.047 55.002 54.840 0.348 0.000 0.899 186 L CB 0.327 42.638 42.059 0.420 0.000 1.277 186 L HN 0.497 nan 8.230 nan 0.000 0.431 187 I N 3.115 123.831 120.570 0.244 0.000 2.353 187 I HA 0.361 4.532 4.170 0.001 0.000 0.293 187 I C 0.366 176.469 176.117 -0.023 0.000 0.992 187 I CA -0.356 60.966 61.300 0.036 0.000 1.268 187 I CB 1.392 39.362 38.000 -0.050 0.000 1.387 187 I HN 0.553 nan 8.210 nan 0.000 0.478 188 R N 6.083 126.368 120.500 -0.359 0.000 2.295 188 R HA 0.380 4.720 4.340 0.001 0.000 0.324 188 R C -1.795 174.311 176.300 -0.322 0.000 0.968 188 R CA -0.554 55.290 56.100 -0.426 0.000 0.837 188 R CB 0.855 30.684 30.300 -0.786 0.000 1.133 188 R HN 0.470 nan 8.270 nan 0.000 0.450 189 Y N 6.112 126.391 120.300 -0.035 0.000 2.353 189 Y HA 0.346 4.896 4.550 0.000 0.000 0.340 189 Y C -1.811 174.122 175.900 0.054 0.000 0.972 189 Y CA -2.106 56.015 58.100 0.034 0.000 1.157 189 Y CB 1.596 40.092 38.460 0.059 0.000 1.157 189 Y HN 0.505 nan 8.280 nan 0.000 0.495 190 P HA 0.080 nan 4.420 nan 0.000 0.282 190 P C -1.361 176.088 177.300 0.249 0.000 1.259 190 P CA -0.500 62.690 63.100 0.150 0.000 0.826 190 P CB 1.390 33.110 31.700 0.034 0.000 1.064 191 Y N 2.390 122.759 120.300 0.114 0.000 2.336 191 Y HA 0.499 5.049 4.550 0.001 0.000 0.335 191 Y C -1.018 174.948 175.900 0.111 0.000 1.046 191 Y CA -0.092 58.091 58.100 0.137 0.000 1.198 191 Y CB 0.360 38.866 38.460 0.077 0.000 1.182 191 Y HN 0.166 nan 8.280 nan 0.000 0.502 192 L N 6.034 126.935 121.223 -0.536 0.000 2.408 192 L HA 0.346 4.686 4.340 0.001 0.000 0.268 192 L C -1.309 175.259 176.870 -0.504 0.000 0.986 192 L CA -0.849 53.719 54.840 -0.452 0.000 0.820 192 L CB 2.099 43.893 42.059 -0.441 0.000 1.303 192 L HN 0.580 nan 8.230 nan 0.000 0.411 193 D N 3.467 123.680 120.400 -0.313 0.000 2.513 193 D HA 0.383 5.023 4.640 0.001 0.000 0.295 193 D C -2.348 173.934 176.300 -0.031 0.000 1.202 193 D CA -0.811 53.108 54.000 -0.135 0.000 0.849 193 D CB 0.853 41.638 40.800 -0.026 0.000 1.116 193 D HN 0.257 nan 8.370 nan 0.000 0.502 194 P HA 0.339 nan 4.420 nan 0.000 0.298 194 P C -1.390 175.924 177.300 0.025 0.000 1.334 194 P CA -0.703 62.408 63.100 0.018 0.000 0.942 194 P CB 1.182 32.896 31.700 0.024 0.000 1.162 195 Y N 3.934 124.228 120.300 -0.010 0.000 2.404 195 Y HA 0.244 4.794 4.550 0.000 0.000 0.344 195 Y C -1.751 174.132 175.900 -0.029 0.000 0.995 195 Y CA -2.066 56.049 58.100 0.024 0.000 1.201 195 Y CB 0.606 39.184 38.460 0.197 0.000 1.151 195 Y HN 0.248 nan 8.280 nan 0.000 0.517 196 P HA -0.021 nan 4.420 nan 0.000 0.267 196 P C 0.156 177.491 177.300 0.058 0.000 1.209 196 P CA 0.177 63.288 63.100 0.018 0.000 0.763 196 P CB 1.153 32.825 31.700 -0.047 0.000 0.816 197 E N 2.839 123.032 120.200 -0.012 0.000 2.153 197 E HA -0.159 4.191 4.350 0.001 0.000 0.194 197 E C 1.909 178.478 176.600 -0.052 0.000 0.988 197 E CA 1.469 57.824 56.400 -0.075 0.000 0.811 197 E CB -0.402 29.248 29.700 -0.082 0.000 0.746 197 E HN 0.605 nan 8.360 nan 0.000 0.466 198 A N 1.049 123.858 122.820 -0.018 0.000 2.070 198 A HA -0.052 4.269 4.320 0.001 0.000 0.220 198 A C 2.187 179.783 177.584 0.019 0.000 1.159 198 A CA 1.570 53.604 52.037 -0.005 0.000 0.656 198 A CB -0.215 18.786 19.000 0.000 0.000 0.800 198 A HN 0.213 nan 8.150 nan 0.000 0.453 199 A N -0.994 121.857 122.820 0.052 0.000 2.275 199 A HA 0.486 4.807 4.320 0.001 0.000 0.212 199 A C 0.554 178.226 177.584 0.147 0.000 1.201 199 A CA -0.066 52.046 52.037 0.124 0.000 0.843 199 A CB -0.227 18.870 19.000 0.162 0.000 0.873 199 A HN 0.404 nan 8.150 nan 0.000 0.492 200 I N 0.635 121.202 120.570 -0.004 0.000 2.378 200 I HA 0.268 4.439 4.170 0.001 0.000 0.291 200 I C -0.359 175.706 176.117 -0.087 0.000 0.992 200 I CA -0.558 60.654 61.300 -0.147 0.000 1.154 200 I CB 1.881 39.570 38.000 -0.518 0.000 1.315 200 I HN 0.059 nan 8.210 nan 0.000 0.448 201 K N 3.686 124.068 120.400 -0.030 0.000 2.106 201 K HA 0.667 4.988 4.320 0.001 0.000 0.246 201 K C -0.650 175.929 176.600 -0.035 0.000 0.987 201 K CA -0.706 55.569 56.287 -0.021 0.000 0.904 201 K CB 1.530 34.033 32.500 0.005 0.000 1.071 201 K HN 0.432 nan 8.250 nan 0.000 0.453 202 T N 0.990 115.526 114.554 -0.030 0.000 2.840 202 T HA 0.446 4.796 4.350 0.001 0.000 0.287 202 T C -0.479 174.213 174.700 -0.012 0.000 0.991 202 T CA -0.772 61.311 62.100 -0.029 0.000 0.964 202 T CB 1.550 70.395 68.868 -0.038 0.000 0.954 202 T HN 0.677 nan 8.240 nan 0.000 0.438 203 A N 2.152 124.962 122.820 -0.016 0.000 2.327 203 A HA 0.727 5.047 4.320 0.001 0.000 0.255 203 A C 1.776 179.356 177.584 -0.006 0.000 1.099 203 A CA 0.052 52.081 52.037 -0.013 0.000 0.801 203 A CB -0.243 18.716 19.000 -0.069 0.000 1.062 203 A HN 1.031 nan 8.150 nan 0.000 0.496 204 A N 0.161 122.986 122.820 0.008 0.000 1.978 204 A HA -0.141 4.179 4.320 0.001 0.000 0.220 204 A C 1.395 178.978 177.584 -0.000 0.000 1.170 204 A CA 2.109 54.151 52.037 0.009 0.000 0.636 204 A CB -0.688 18.323 19.000 0.018 0.000 0.810 204 A HN 0.911 nan 8.150 nan 0.000 0.448 205 D N -2.294 118.100 120.400 -0.010 0.000 2.349 205 D HA 0.276 4.916 4.640 0.001 0.000 0.224 205 D C 1.154 177.449 176.300 -0.010 0.000 1.029 205 D CA 0.992 54.989 54.000 -0.005 0.000 0.879 205 D CB -0.511 40.290 40.800 0.002 0.000 0.906 205 D HN 0.775 nan 8.370 nan 0.000 0.528 206 G N -0.660 108.132 108.800 -0.014 0.000 2.195 206 G HA2 -0.264 3.697 3.960 0.001 0.000 0.246 206 G HA3 -0.264 3.697 3.960 0.001 0.000 0.246 206 G C 0.431 175.324 174.900 -0.012 0.000 0.984 206 G CA 0.230 45.323 45.100 -0.012 0.000 0.633 206 G HN 0.457 nan 8.290 nan 0.000 0.525 207 T N 2.287 116.828 114.554 -0.022 0.000 2.888 207 T HA 0.388 4.739 4.350 0.001 0.000 0.301 207 T C 0.605 175.307 174.700 0.004 0.000 1.001 207 T CA 0.326 62.419 62.100 -0.012 0.000 1.147 207 T CB 0.953 69.791 68.868 -0.050 0.000 0.931 207 T HN 0.365 nan 8.240 nan 0.000 0.541 208 K N 3.324 123.753 120.400 0.049 0.000 2.339 208 K HA 0.426 4.746 4.320 0.001 0.000 0.286 208 K C -0.342 176.339 176.600 0.134 0.000 1.050 208 K CA -0.187 56.140 56.287 0.066 0.000 0.956 208 K CB 0.514 33.075 32.500 0.103 0.000 0.990 208 K HN 0.447 nan 8.250 nan 0.000 0.475 209 L N 1.023 122.308 121.223 0.104 0.000 2.333 209 L HA 0.292 4.632 4.340 0.001 0.000 0.263 209 L C 0.724 177.715 176.870 0.201 0.000 1.014 209 L CA -0.598 54.326 54.840 0.140 0.000 0.820 209 L CB 2.159 44.266 42.059 0.080 0.000 1.352 209 L HN 0.598 nan 8.230 nan 0.000 0.421 210 S N 0.464 116.315 115.700 0.251 0.000 2.497 210 S HA 0.250 4.721 4.470 0.001 0.000 0.221 210 S C -0.436 174.401 174.600 0.396 0.000 1.037 210 S CA 0.297 58.701 58.200 0.340 0.000 0.920 210 S CB 0.314 63.739 63.200 0.375 0.000 0.800 210 S HN 0.411 nan 8.310 nan 0.000 0.505 211 F N 1.877 121.910 119.950 0.138 0.000 2.588 211 F HA 0.405 4.933 4.527 0.001 0.000 0.314 211 F C -0.422 175.434 175.800 0.093 0.000 1.134 211 F CA -0.948 57.113 58.000 0.102 0.000 0.961 211 F CB 1.140 40.208 39.000 0.113 0.000 1.239 211 F HN -0.209 nan 8.300 nan 0.000 0.448 212 E N 3.948 123.914 120.200 -0.389 0.000 2.397 212 E HA 0.006 4.357 4.350 0.001 0.000 0.254 212 E C -0.378 176.155 176.600 -0.112 0.000 1.231 212 E CA -0.203 56.050 56.400 -0.245 0.000 0.954 212 E CB 0.457 29.951 29.700 -0.343 0.000 1.024 212 E HN 0.667 nan 8.360 nan 0.000 0.481 213 W N 2.761 124.045 121.300 -0.027 0.000 2.231 213 W HA 0.093 4.753 4.660 0.000 0.000 0.341 213 W C -0.044 176.516 176.519 0.069 0.000 1.298 213 W CA 0.059 57.433 57.345 0.048 0.000 1.266 213 W CB -0.321 29.199 29.460 0.101 0.000 1.172 213 W HN 0.500 nan 8.180 nan 0.000 0.568 214 H N -0.642 118.478 119.070 0.084 0.000 2.950 214 H HA 0.405 4.961 4.556 0.000 0.000 0.307 214 H C -1.728 173.622 175.328 0.036 0.000 1.403 214 H CA -0.926 55.078 56.048 -0.073 0.000 1.145 214 H CB 0.810 30.476 29.762 -0.160 0.000 1.844 214 H HN 0.563 nan 8.280 nan 0.000 0.515 215 E N 0.751 121.011 120.200 0.100 0.000 2.202 215 E HA 0.220 4.570 4.350 0.001 0.000 0.272 215 E C -0.918 175.846 176.600 0.272 0.000 0.951 215 E CA -0.967 55.517 56.400 0.140 0.000 0.813 215 E CB 1.628 31.433 29.700 0.175 0.000 1.151 215 E HN 0.360 nan 8.360 nan 0.000 0.398 216 D N 1.019 121.623 120.400 0.340 0.000 2.372 216 D HA 0.084 4.724 4.640 0.001 0.000 0.243 216 D C -0.550 175.877 176.300 0.211 0.000 1.121 216 D CA -0.142 54.064 54.000 0.343 0.000 0.898 216 D CB 1.257 42.287 40.800 0.383 0.000 1.202 216 D HN 0.008 nan 8.370 nan 0.000 0.428 217 V N 2.509 122.469 119.914 0.076 0.000 2.299 217 V HA 0.386 4.506 4.120 0.001 0.000 0.255 217 V C 0.148 176.311 176.094 0.116 0.000 1.100 217 V CA 0.014 62.324 62.300 0.016 0.000 0.938 217 V CB -0.602 31.085 31.823 -0.227 0.000 1.139 217 V HN 0.703 nan 8.190 nan 0.000 0.490 218 S N 3.326 119.228 115.700 0.336 0.000 2.627 218 S HA 0.437 4.907 4.470 0.001 0.000 0.268 218 S C -0.245 174.506 174.600 0.252 0.000 1.130 218 S CA -0.592 57.796 58.200 0.313 0.000 0.819 218 S CB 1.671 65.016 63.200 0.243 0.000 1.100 218 S HN 0.269 nan 8.310 nan 0.000 0.465 219 L N 1.127 122.426 121.223 0.127 0.000 2.034 219 L HA 0.551 4.891 4.340 0.001 0.000 0.203 219 L C 0.556 177.304 176.870 -0.203 0.000 1.074 219 L CA 1.740 56.560 54.840 -0.033 0.000 0.748 219 L CB -0.507 41.446 42.059 -0.176 0.000 0.905 219 L HN 0.851 nan 8.230 nan 0.000 0.439 220 I N -4.512 115.902 120.570 -0.260 0.000 3.074 220 I HA 0.506 4.676 4.170 0.001 0.000 0.310 220 I C -1.002 175.020 176.117 -0.160 0.000 1.153 220 I CA -0.612 60.521 61.300 -0.278 0.000 0.993 220 I CB 2.091 39.839 38.000 -0.420 0.000 1.237 220 I HN -0.226 nan 8.210 nan 0.000 0.443 221 T N 3.124 117.600 114.554 -0.129 0.000 2.824 221 T HA 0.572 4.922 4.350 0.001 0.000 0.282 221 T C -0.644 173.976 174.700 -0.133 0.000 0.993 221 T CA -0.465 61.574 62.100 -0.103 0.000 0.967 221 T CB 1.850 70.724 68.868 0.009 0.000 0.960 221 T HN 0.428 nan 8.240 nan 0.000 0.441 222 V N 4.769 124.622 119.914 -0.101 0.000 2.325 222 V HA 0.481 4.602 4.120 0.001 0.000 0.280 222 V C -0.761 175.420 176.094 0.146 0.000 1.016 222 V CA -0.743 61.557 62.300 -0.001 0.000 0.818 222 V CB 1.081 32.893 31.823 -0.018 0.000 1.019 222 V HN 0.662 nan 8.190 nan 0.000 0.434 223 L N 5.767 127.108 121.223 0.198 0.000 2.341 223 L HA 0.632 4.973 4.340 0.001 0.000 0.278 223 L C -1.053 175.922 176.870 0.174 0.000 1.005 223 L CA -0.476 54.469 54.840 0.175 0.000 0.818 223 L CB 1.610 43.690 42.059 0.035 0.000 1.259 223 L HN 0.609 nan 8.230 nan 0.000 0.418 224 Y N 4.429 124.733 120.300 0.007 0.000 2.342 224 Y HA 0.666 5.217 4.550 0.002 0.000 0.334 224 Y C -0.760 175.111 175.900 -0.049 0.000 1.067 224 Y CA -0.143 57.832 58.100 -0.208 0.000 1.128 224 Y CB 1.114 39.377 38.460 -0.329 0.000 1.200 224 Y HN 0.697 nan 8.280 nan 0.000 0.464 225 Q N 3.117 122.314 119.800 -1.003 0.000 2.456 225 Q HA 0.408 4.748 4.340 0.001 0.000 0.283 225 Q C -0.768 174.714 176.000 -0.864 0.000 1.084 225 Q CA -1.226 54.177 55.803 -0.667 0.000 0.801 225 Q CB 2.411 30.993 28.738 -0.260 0.000 1.434 225 Q HN 0.748 nan 8.270 nan 0.000 0.419 226 S N 0.996 116.474 115.700 -0.371 0.000 2.580 226 S HA -0.039 4.431 4.470 0.001 0.000 0.261 226 S C 0.390 174.887 174.600 -0.172 0.000 1.366 226 S CA -0.270 57.825 58.200 -0.176 0.000 0.996 226 S CB 0.112 63.295 63.200 -0.028 0.000 0.902 226 S HN 0.633 nan 8.310 nan 0.000 0.566 227 N N 0.989 119.628 118.700 -0.101 0.000 3.254 227 N HA 0.196 4.936 4.740 0.001 0.000 0.308 227 N C -1.391 174.074 175.510 -0.076 0.000 1.281 227 N CA -0.193 52.802 53.050 -0.091 0.000 1.212 227 N CB -0.099 38.350 38.487 -0.064 0.000 1.478 227 N HN 0.165 nan 8.380 nan 0.000 0.548 228 V N 2.042 121.905 119.914 -0.086 0.000 2.447 228 V HA 0.145 4.265 4.120 0.001 0.000 0.292 228 V C 0.078 176.115 176.094 -0.096 0.000 1.021 228 V CA -0.912 61.336 62.300 -0.087 0.000 0.850 228 V CB 1.454 33.224 31.823 -0.088 0.000 1.005 228 V HN 0.417 nan 8.190 nan 0.000 0.426 229 Q N 4.650 124.399 119.800 -0.087 0.000 2.330 229 Q HA 0.113 4.454 4.340 0.001 0.000 0.279 229 Q C 0.425 176.365 176.000 -0.099 0.000 1.024 229 Q CA 0.785 56.541 55.803 -0.079 0.000 0.900 229 Q CB 0.728 29.428 28.738 -0.063 0.000 1.221 229 Q HN 1.007 nan 8.270 nan 0.000 0.396 230 N N 3.308 121.953 118.700 -0.092 0.000 1.944 230 N HA 0.002 4.742 4.740 0.001 0.000 0.255 230 N C -0.180 175.295 175.510 -0.059 0.000 1.272 230 N CA -0.109 52.880 53.050 -0.102 0.000 0.783 230 N CB 0.096 38.486 38.487 -0.161 0.000 1.379 230 N HN 0.325 nan 8.380 nan 0.000 0.517 231 L N 1.852 123.042 121.223 -0.055 0.000 2.395 231 L HA 0.363 4.703 4.340 0.001 0.000 0.269 231 L C -0.069 176.777 176.870 -0.041 0.000 1.133 231 L CA -0.094 54.727 54.840 -0.031 0.000 0.812 231 L CB 1.074 43.074 42.059 -0.099 0.000 1.125 231 L HN 0.092 nan 8.230 nan 0.000 0.452 232 Q N 1.620 121.443 119.800 0.039 0.000 2.397 232 Q HA 0.578 4.919 4.340 0.001 0.000 0.275 232 Q C -1.387 174.722 176.000 0.183 0.000 1.090 232 Q CA -0.655 55.204 55.803 0.094 0.000 0.809 232 Q CB 3.490 32.327 28.738 0.165 0.000 1.362 232 Q HN 0.405 nan 8.270 nan 0.000 0.431 233 V N 1.395 121.377 119.914 0.114 0.000 2.495 233 V HA 0.316 4.437 4.120 0.001 0.000 0.298 233 V C -0.903 175.180 176.094 -0.019 0.000 1.031 233 V CA -0.481 61.891 62.300 0.119 0.000 0.871 233 V CB 1.844 33.687 31.823 0.033 0.000 0.988 233 V HN 0.829 nan 8.190 nan 0.000 0.432 234 E N 4.059 124.118 120.200 -0.236 0.000 2.259 234 E HA 0.469 4.819 4.350 0.001 0.000 0.281 234 E C -0.088 176.359 176.600 -0.256 0.000 1.037 234 E CA -0.093 55.927 56.400 -0.634 0.000 0.854 234 E CB 0.955 30.134 29.700 -0.869 0.000 1.051 234 E HN 0.962 nan 8.360 nan 0.000 0.409 235 T N 0.360 114.784 114.554 -0.217 0.000 2.807 235 T HA 0.566 4.916 4.350 0.001 0.000 0.277 235 T C 0.966 175.598 174.700 -0.114 0.000 1.006 235 T CA -0.174 61.860 62.100 -0.110 0.000 1.006 235 T CB 1.253 70.088 68.868 -0.056 0.000 1.274 235 T HN 0.326 nan 8.240 nan 0.000 0.569 236 A N -0.056 122.722 122.820 -0.071 0.000 2.067 236 A HA 0.409 4.729 4.320 0.001 0.000 0.219 236 A C 2.226 179.777 177.584 -0.054 0.000 1.158 236 A CA 1.305 53.305 52.037 -0.061 0.000 0.661 236 A CB -1.270 17.706 19.000 -0.040 0.000 0.801 236 A HN 1.257 nan 8.150 nan 0.000 0.452 237 A N -1.262 121.530 122.820 -0.047 0.000 2.337 237 A HA 0.503 4.823 4.320 0.001 0.000 0.227 237 A C 1.225 178.789 177.584 -0.033 0.000 1.259 237 A CA 1.038 53.056 52.037 -0.032 0.000 0.870 237 A CB -1.043 17.946 19.000 -0.018 0.000 0.927 237 A HN 2.000 nan 8.150 nan 0.000 0.497 238 G N -1.659 107.100 108.800 -0.068 0.000 2.483 238 G HA2 -0.075 3.886 3.960 0.001 0.000 0.521 238 G HA3 -0.075 3.886 3.960 0.001 0.000 0.521 238 G C -0.642 174.200 174.900 -0.098 0.000 1.278 238 G CA -0.741 44.321 45.100 -0.063 0.000 0.965 238 G HN 0.280 nan 8.290 nan 0.000 0.504 239 Y N 1.665 121.959 120.300 -0.010 0.000 2.442 239 Y HA 0.474 5.024 4.550 0.000 0.000 0.330 239 Y C 1.362 177.260 175.900 -0.004 0.000 1.129 239 Y CA 0.697 58.797 58.100 -0.001 0.000 1.365 239 Y CB 0.904 39.368 38.460 0.007 0.000 1.233 239 Y HN 0.521 nan 8.280 nan 0.000 0.529 240 Q N 2.171 122.040 119.800 0.115 0.000 2.377 240 Q HA 0.276 4.616 4.340 0.001 0.000 0.271 240 Q C -1.388 174.634 176.000 0.037 0.000 1.077 240 Q CA -1.257 54.580 55.803 0.056 0.000 0.820 240 Q CB 1.957 30.703 28.738 0.015 0.000 1.347 240 Q HN 0.539 nan 8.270 nan 0.000 0.444 241 D N 1.857 122.267 120.400 0.015 0.000 2.351 241 D HA 0.221 4.862 4.640 0.001 0.000 0.251 241 D C -0.435 175.838 176.300 -0.046 0.000 1.137 241 D CA 0.162 54.155 54.000 -0.012 0.000 0.879 241 D CB 0.841 41.636 40.800 -0.009 0.000 1.181 241 D HN 0.346 nan 8.370 nan 0.000 0.448 242 I N 2.860 123.373 120.570 -0.094 0.000 2.312 242 I HA 0.030 4.200 4.170 0.001 0.000 0.291 242 I C 1.229 177.326 176.117 -0.033 0.000 1.031 242 I CA -0.595 60.631 61.300 -0.123 0.000 1.293 242 I CB 0.555 38.369 38.000 -0.310 0.000 1.403 242 I HN 0.294 nan 8.210 nan 0.000 0.484 243 E N 6.449 126.668 120.200 0.031 0.000 2.415 243 E HA 0.343 4.693 4.350 0.001 0.000 0.262 243 E C -0.377 176.276 176.600 0.088 0.000 1.038 243 E CA -0.725 55.701 56.400 0.042 0.000 0.921 243 E CB 0.923 30.648 29.700 0.042 0.000 0.950 243 E HN 0.598 nan 8.360 nan 0.000 0.438 244 A N 2.468 125.291 122.820 0.006 0.000 2.322 244 A HA 0.270 4.590 4.320 0.001 0.000 0.269 244 A C -0.274 177.224 177.584 -0.143 0.000 1.094 244 A CA -0.333 51.693 52.037 -0.018 0.000 0.807 244 A CB 0.743 19.703 19.000 -0.066 0.000 1.047 244 A HN 0.743 nan 8.150 nan 0.000 0.487 245 D N 0.574 120.826 120.400 -0.247 0.000 2.312 245 D HA 0.110 4.750 4.640 0.001 0.000 0.229 245 D C -0.807 175.327 176.300 -0.278 0.000 1.337 245 D CA -0.314 53.428 54.000 -0.430 0.000 0.964 245 D CB 0.755 40.945 40.800 -1.016 0.000 1.456 245 D HN 0.507 nan 8.370 nan 0.000 0.547 246 D N 1.386 121.682 120.400 -0.173 0.000 2.323 246 D HA -0.059 4.581 4.640 0.001 0.000 0.239 246 D C 1.227 177.571 176.300 0.075 0.000 1.129 246 D CA 0.300 54.231 54.000 -0.114 0.000 0.865 246 D CB -0.032 40.725 40.800 -0.071 0.000 0.913 246 D HN 0.312 nan 8.370 nan 0.000 0.517 247 T N -4.504 110.064 114.554 0.023 0.000 2.990 247 T HA 0.338 4.689 4.350 0.001 0.000 0.249 247 T C 1.071 175.916 174.700 0.241 0.000 1.039 247 T CA 0.147 62.315 62.100 0.114 0.000 1.036 247 T CB 0.399 69.296 68.868 0.049 0.000 0.994 247 T HN 0.122 nan 8.240 nan 0.000 0.489 248 G N -0.508 108.375 108.800 0.138 0.000 2.597 248 G HA2 0.605 4.566 3.960 0.001 0.000 0.317 248 G HA3 0.605 4.566 3.960 0.001 0.000 0.317 248 G C -1.792 173.227 174.900 0.199 0.000 1.230 248 G CA -1.049 44.239 45.100 0.312 0.000 0.996 248 G HN 0.280 nan 8.290 nan 0.000 0.490 249 Y N -0.614 119.853 120.300 0.279 0.000 2.341 249 Y HA 0.423 4.973 4.550 -0.000 0.000 0.337 249 Y C 0.153 176.101 175.900 0.079 0.000 1.014 249 Y CA -0.526 57.656 58.100 0.136 0.000 1.111 249 Y CB 2.067 40.511 38.460 -0.027 0.000 1.194 249 Y HN 0.371 nan 8.280 nan 0.000 0.462 250 L N 5.744 126.990 121.223 0.040 0.000 2.281 250 L HA 0.412 4.753 4.340 0.001 0.000 0.285 250 L C -1.106 175.617 176.870 -0.245 0.000 1.074 250 L CA -0.094 54.531 54.840 -0.358 0.000 0.817 250 L CB -0.098 41.737 42.059 -0.373 0.000 1.168 250 L HN 0.365 nan 8.230 nan 0.000 0.434 251 I N 5.758 126.040 120.570 -0.480 0.000 2.474 251 I HA 0.510 4.681 4.170 0.001 0.000 0.294 251 I C -0.393 175.401 176.117 -0.539 0.000 1.005 251 I CA -0.521 60.448 61.300 -0.552 0.000 1.113 251 I CB 1.467 38.856 38.000 -1.019 0.000 1.289 251 I HN 0.788 nan 8.210 nan 0.000 0.436 252 N N 3.908 122.343 118.700 -0.442 0.000 2.708 252 N HA 0.342 5.082 4.740 0.001 0.000 0.257 252 N C -1.398 173.910 175.510 -0.336 0.000 1.373 252 N CA -0.420 52.282 53.050 -0.580 0.000 0.843 252 N CB 1.713 39.470 38.487 -1.217 0.000 1.503 252 N HN 0.423 nan 8.380 nan 0.000 0.504 253 C N 0.156 119.285 119.300 -0.285 0.000 2.539 253 C HA 0.754 5.214 4.460 0.001 0.000 0.392 253 C C 1.451 176.378 174.990 -0.105 0.000 1.269 253 C CA 0.042 58.936 59.018 -0.206 0.000 2.250 253 C CB 0.366 28.024 27.740 -0.137 0.000 2.584 253 C HN 0.767 nan 8.230 nan 0.000 0.589 254 G N 0.646 109.425 108.800 -0.036 0.000 2.552 254 G HA2 0.439 4.400 3.960 0.001 0.000 0.318 254 G HA3 0.439 4.400 3.960 0.001 0.000 0.318 254 G C 0.824 175.788 174.900 0.107 0.000 1.240 254 G CA 0.264 45.420 45.100 0.093 0.000 1.002 254 G HN 0.860 nan 8.290 nan 0.000 0.493 255 S N -1.463 114.358 115.700 0.202 0.000 2.481 255 S HA -0.153 4.318 4.470 0.001 0.000 0.231 255 S C 1.829 176.473 174.600 0.072 0.000 0.996 255 S CA 0.927 59.236 58.200 0.182 0.000 0.942 255 S CB -0.419 62.934 63.200 0.255 0.000 0.768 255 S HN 0.568 nan 8.310 nan 0.000 0.520 256 Y N 1.574 121.727 120.300 -0.245 0.000 2.242 256 Y HA 0.047 4.598 4.550 0.001 0.000 0.291 256 Y C 2.373 178.182 175.900 -0.152 0.000 1.137 256 Y CA 1.519 59.310 58.100 -0.514 0.000 1.181 256 Y CB -0.359 37.631 38.460 -0.783 0.000 0.989 256 Y HN 0.333 nan 8.280 nan 0.000 0.527 257 M N 0.089 119.669 119.600 -0.035 0.000 2.175 257 M HA -0.076 4.405 4.480 0.001 0.000 0.264 257 M C 2.207 178.469 176.300 -0.064 0.000 1.063 257 M CA 1.991 57.249 55.300 -0.070 0.000 1.119 257 M CB -0.656 31.876 32.600 -0.114 0.000 1.377 257 M HN 0.228 nan 8.290 nan 0.000 0.415 258 A N -1.285 121.518 122.820 -0.029 0.000 1.902 258 A HA -0.230 4.091 4.320 0.001 0.000 0.217 258 A C 2.078 179.621 177.584 -0.068 0.000 1.181 258 A CA 2.184 54.212 52.037 -0.015 0.000 0.623 258 A CB -1.276 17.743 19.000 0.031 0.000 0.818 258 A HN 0.748 nan 8.150 nan 0.000 0.443 259 H N 0.076 119.030 119.070 -0.194 0.000 2.290 259 H HA -0.038 4.518 4.556 0.001 0.000 0.298 259 H C 1.716 176.869 175.328 -0.291 0.000 1.087 259 H CA 2.094 57.993 56.048 -0.247 0.000 1.291 259 H CB -0.317 29.237 29.762 -0.347 0.000 1.369 259 H HN 0.350 nan 8.280 nan 0.000 0.492 260 L N -0.228 120.743 121.223 -0.421 0.000 2.131 260 L HA -0.101 4.240 4.340 0.001 0.000 0.210 260 L C 2.048 178.582 176.870 -0.560 0.000 1.092 260 L CA 1.688 56.297 54.840 -0.386 0.000 0.759 260 L CB -0.456 41.548 42.059 -0.091 0.000 0.903 260 L HN 0.531 nan 8.230 nan 0.000 0.435 261 T N -4.786 109.473 114.554 -0.491 0.000 3.105 261 T HA 0.094 4.445 4.350 0.001 0.000 0.253 261 T C 0.827 175.290 174.700 -0.395 0.000 1.047 261 T CA -0.051 61.670 62.100 -0.633 0.000 0.944 261 T CB -0.223 68.419 68.868 -0.375 0.000 1.016 261 T HN 0.283 nan 8.240 nan 0.000 0.544 262 N N 2.182 120.685 118.700 -0.328 0.000 2.740 262 N HA -0.249 4.492 4.740 0.001 0.000 0.248 262 N C 0.138 175.590 175.510 -0.095 0.000 1.062 262 N CA 0.966 53.893 53.050 -0.205 0.000 0.704 262 N CB -2.065 36.305 38.487 -0.194 0.000 0.968 262 N HN 0.571 nan 8.380 nan 0.000 0.547 263 N N -2.520 116.142 118.700 -0.063 0.000 2.828 263 N HA -0.290 4.450 4.740 0.001 0.000 0.248 263 N C 0.513 176.059 175.510 0.060 0.000 1.044 263 N CA 1.247 54.300 53.050 0.004 0.000 0.851 263 N CB -1.623 36.870 38.487 0.009 0.000 1.136 263 N HN 0.642 nan 8.380 nan 0.000 0.572 264 Y N 0.158 120.401 120.300 -0.094 0.000 2.181 264 Y HA -0.024 4.527 4.550 0.001 0.000 0.288 264 Y C 0.100 176.088 175.900 0.147 0.000 1.146 264 Y CA 1.644 59.711 58.100 -0.055 0.000 1.164 264 Y CB 0.031 38.372 38.460 -0.199 0.000 0.982 264 Y HN 0.157 nan 8.280 nan 0.000 0.515 265 Y N 2.683 122.947 120.300 -0.060 0.000 2.593 265 Y HA 0.354 4.905 4.550 0.001 0.000 0.331 265 Y C 0.063 175.925 175.900 -0.063 0.000 0.986 265 Y CA -1.904 56.132 58.100 -0.106 0.000 1.262 265 Y CB 0.015 38.461 38.460 -0.024 0.000 1.098 265 Y HN -0.051 nan 8.280 nan 0.000 0.506 266 K N 1.516 121.964 120.400 0.079 0.000 2.219 266 K HA 0.538 4.858 4.320 0.001 0.000 0.258 266 K C 0.111 176.723 176.600 0.020 0.000 1.008 266 K CA -0.430 55.881 56.287 0.040 0.000 0.928 266 K CB 0.781 33.294 32.500 0.022 0.000 0.983 266 K HN 0.638 nan 8.250 nan 0.000 0.484 267 A N 4.198 127.038 122.820 0.035 0.000 2.343 267 A HA 0.253 4.573 4.320 0.001 0.000 0.305 267 A C -2.143 175.476 177.584 0.058 0.000 1.308 267 A CA -1.564 50.495 52.037 0.036 0.000 0.949 267 A CB -0.341 18.712 19.000 0.089 0.000 1.148 267 A HN 0.391 nan 8.150 nan 0.000 0.545 268 P HA 0.125 nan 4.420 nan 0.000 0.268 268 P C -0.353 177.110 177.300 0.272 0.000 1.204 268 P CA 0.280 63.442 63.100 0.104 0.000 0.768 268 P CB 0.614 32.348 31.700 0.058 0.000 0.842 269 I N 5.106 125.802 120.570 0.211 0.000 2.416 269 I HA 0.157 4.328 4.170 0.001 0.000 0.288 269 I C 1.194 177.499 176.117 0.315 0.000 1.051 269 I CA 0.066 61.493 61.300 0.213 0.000 1.375 269 I CB 0.107 38.190 38.000 0.138 0.000 1.407 269 I HN 0.538 nan 8.210 nan 0.000 0.516 270 H N 6.347 125.508 119.070 0.153 0.000 2.990 270 H HA 0.762 5.318 4.556 0.001 0.000 0.343 270 H C -1.331 174.129 175.328 0.220 0.000 1.270 270 H CA -1.282 54.899 56.048 0.223 0.000 1.118 270 H CB 1.674 31.582 29.762 0.244 0.000 1.861 270 H HN 0.653 nan 8.280 nan 0.000 0.544 271 R N 0.025 120.723 120.500 0.330 0.000 2.781 271 R HA 0.638 4.978 4.340 0.001 0.000 0.269 271 R C -1.917 174.552 176.300 0.283 0.000 1.025 271 R CA -1.074 55.208 56.100 0.303 0.000 0.914 271 R CB 1.703 32.108 30.300 0.175 0.000 1.236 271 R HN 0.259 nan 8.270 nan 0.000 0.465 272 V N 2.143 122.227 119.914 0.285 0.000 2.334 272 V HA 0.314 4.434 4.120 0.001 0.000 0.281 272 V C 0.005 176.162 176.094 0.106 0.000 1.016 272 V CA -0.854 61.556 62.300 0.184 0.000 0.832 272 V CB 1.255 33.207 31.823 0.216 0.000 0.999 272 V HN 0.612 nan 8.190 nan 0.000 0.439 273 K N 3.044 123.466 120.400 0.035 0.000 2.319 273 K HA 0.102 4.422 4.320 0.001 0.000 0.265 273 K C -0.294 176.323 176.600 0.028 0.000 1.000 273 K CA -0.353 55.954 56.287 0.033 0.000 0.943 273 K CB 1.036 33.530 32.500 -0.011 0.000 0.950 273 K HN 0.704 nan 8.250 nan 0.000 0.485 274 W N 3.500 124.747 121.300 -0.089 0.000 2.303 274 W HA 0.266 4.927 4.660 0.002 0.000 0.318 274 W C -1.198 175.222 176.519 -0.165 0.000 1.362 274 W CA -0.265 56.997 57.345 -0.138 0.000 1.234 274 W CB 0.484 29.845 29.460 -0.165 0.000 1.248 274 W HN 0.097 nan 8.180 nan 0.000 0.546 275 V N 7.171 126.521 119.914 -0.940 0.000 2.686 275 V HA 0.125 4.245 4.120 0.001 0.000 0.306 275 V C -0.340 175.132 176.094 -1.037 0.000 1.065 275 V CA -1.175 60.547 62.300 -0.963 0.000 0.894 275 V CB 1.696 33.242 31.823 -0.462 0.000 1.004 275 V HN 0.523 nan 8.190 nan 0.000 0.424 276 N N 3.536 121.610 118.700 -1.043 0.000 2.807 276 N HA 0.596 5.336 4.740 0.001 0.000 0.259 276 N C -0.457 175.063 175.510 0.017 0.000 1.149 276 N CA 0.222 53.027 53.050 -0.409 0.000 1.042 276 N CB 0.659 39.002 38.487 -0.239 0.000 1.367 276 N HN 0.974 nan 8.380 nan 0.000 0.516 277 A N 1.695 124.554 122.820 0.064 0.000 2.547 277 A HA 0.392 4.712 4.320 0.001 0.000 0.297 277 A C -0.835 176.848 177.584 0.164 0.000 1.056 277 A CA -0.786 51.323 52.037 0.121 0.000 0.688 277 A CB 1.014 20.002 19.000 -0.019 0.000 1.282 277 A HN 0.408 nan 8.150 nan 0.000 0.400 278 E N 1.591 121.892 120.200 0.168 0.000 2.166 278 E HA 0.435 4.785 4.350 0.001 0.000 0.279 278 E C 0.252 176.917 176.600 0.108 0.000 1.095 278 E CA 0.269 56.759 56.400 0.149 0.000 0.888 278 E CB 0.017 29.788 29.700 0.120 0.000 1.041 278 E HN 0.610 nan 8.360 nan 0.000 0.414 279 R N 2.372 122.954 120.500 0.138 0.000 2.795 279 R HA 0.505 4.845 4.340 0.001 0.000 0.268 279 R C -0.873 175.538 176.300 0.184 0.000 1.041 279 R CA -1.056 55.119 56.100 0.125 0.000 0.927 279 R CB 1.086 31.425 30.300 0.066 0.000 1.235 279 R HN 0.361 nan 8.270 nan 0.000 0.463 280 Q N 0.331 120.240 119.800 0.183 0.000 2.377 280 Q HA 0.483 4.824 4.340 0.001 0.000 0.271 280 Q C -1.321 174.805 176.000 0.210 0.000 1.077 280 Q CA -1.043 54.905 55.803 0.242 0.000 0.820 280 Q CB 2.599 31.518 28.738 0.302 0.000 1.347 280 Q HN 0.574 nan 8.270 nan 0.000 0.444 281 S N 2.304 118.153 115.700 0.249 0.000 2.779 281 S HA 0.489 4.959 4.470 0.001 0.000 0.293 281 S C -1.328 173.390 174.600 0.198 0.000 1.150 281 S CA -0.555 57.762 58.200 0.195 0.000 1.057 281 S CB 0.276 63.625 63.200 0.249 0.000 1.021 281 S HN 0.545 nan 8.310 nan 0.000 0.485 282 L N 6.633 127.981 121.223 0.208 0.000 2.502 282 L HA 0.457 4.797 4.340 0.001 0.000 0.247 282 L C -2.348 174.619 176.870 0.161 0.000 1.180 282 L CA -1.735 53.233 54.840 0.214 0.000 0.956 282 L CB 1.126 43.349 42.059 0.274 0.000 1.282 282 L HN 0.415 nan 8.230 nan 0.000 0.470 283 P HA 0.144 nan 4.420 nan 0.000 0.278 283 P C -1.088 176.087 177.300 -0.210 0.000 1.238 283 P CA -0.248 62.723 63.100 -0.214 0.000 0.794 283 P CB 1.402 32.731 31.700 -0.617 0.000 0.955 284 F N 3.135 122.844 119.950 -0.402 0.000 2.403 284 F HA 0.457 4.986 4.527 0.003 0.000 0.355 284 F C -1.203 174.336 175.800 -0.436 0.000 1.119 284 F CA -1.434 56.353 58.000 -0.354 0.000 1.007 284 F CB 0.435 39.279 39.000 -0.260 0.000 1.194 284 F HN 0.041 nan 8.300 nan 0.000 0.443 285 F N 6.002 125.694 119.950 -0.429 0.000 2.413 285 F HA 0.342 4.870 4.527 0.002 0.000 0.359 285 F C 0.081 175.487 175.800 -0.656 0.000 1.122 285 F CA -0.799 56.974 58.000 -0.378 0.000 1.160 285 F CB 0.846 39.731 39.000 -0.191 0.000 1.146 285 F HN 0.060 nan 8.300 nan 0.000 0.514 286 V N 5.346 125.010 119.914 -0.417 0.000 2.370 286 V HA 0.127 4.248 4.120 0.001 0.000 0.257 286 V C -0.048 175.842 176.094 -0.340 0.000 1.064 286 V CA -0.278 61.704 62.300 -0.529 0.000 0.975 286 V CB -0.546 30.921 31.823 -0.592 0.000 1.067 286 V HN 0.608 nan 8.190 nan 0.000 0.485 287 N N 4.501 123.043 118.700 -0.265 0.000 2.370 287 N HA 0.628 5.369 4.740 0.001 0.000 0.303 287 N C -0.193 175.045 175.510 -0.453 0.000 1.103 287 N CA -0.628 52.190 53.050 -0.387 0.000 0.848 287 N CB 2.453 40.918 38.487 -0.037 0.000 1.235 287 N HN 0.345 nan 8.380 nan 0.000 0.496 288 L N -0.153 120.405 121.223 -1.108 0.000 2.855 288 L HA 0.540 4.880 4.340 0.001 0.000 0.204 288 L C 1.567 178.361 176.870 -0.127 0.000 1.206 288 L CA -0.866 53.708 54.840 -0.443 0.000 0.942 288 L CB -0.037 41.703 42.059 -0.532 0.000 1.832 288 L HN 0.453 nan 8.230 nan 0.000 0.522 289 G N -2.069 106.783 108.800 0.086 0.000 2.562 289 G HA2 0.110 4.070 3.960 0.001 0.000 0.275 289 G HA3 0.110 4.070 3.960 0.001 0.000 0.275 289 G C 0.012 175.083 174.900 0.286 0.000 1.196 289 G CA -0.181 45.066 45.100 0.245 0.000 0.908 289 G HN 0.546 nan 8.290 nan 0.000 0.524 290 Y N -0.300 120.157 120.300 0.262 0.000 2.165 290 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 290 Y C 1.990 178.014 175.900 0.206 0.000 1.155 290 Y CA 2.334 60.588 58.100 0.257 0.000 1.164 290 Y CB 0.427 39.095 38.460 0.347 0.000 0.978 290 Y HN 0.407 nan 8.280 nan 0.000 0.513 291 D N -0.812 119.756 120.400 0.280 0.000 2.349 291 D HA 0.074 4.714 4.640 0.001 0.000 0.214 291 D C 0.105 176.492 176.300 0.145 0.000 1.063 291 D CA 0.238 54.344 54.000 0.177 0.000 0.847 291 D CB 0.022 40.950 40.800 0.212 0.000 0.933 291 D HN 0.041 nan 8.370 nan 0.000 0.513 292 S N 0.324 116.119 115.700 0.158 0.000 2.525 292 S HA 0.192 4.662 4.470 0.001 0.000 0.285 292 S C 0.193 174.828 174.600 0.058 0.000 1.283 292 S CA -0.159 58.112 58.200 0.118 0.000 1.072 292 S CB 1.215 64.463 63.200 0.080 0.000 0.867 292 S HN -0.086 nan 8.310 nan 0.000 0.492 293 V N 5.560 125.479 119.914 0.009 0.000 2.525 293 V HA 0.450 4.571 4.120 0.001 0.000 0.299 293 V C -0.306 175.757 176.094 -0.052 0.000 1.034 293 V CA -0.551 61.782 62.300 0.055 0.000 0.863 293 V CB 1.501 33.374 31.823 0.082 0.000 0.999 293 V HN 0.759 nan 8.190 nan 0.000 0.423 294 I N 3.402 123.979 120.570 0.012 0.000 2.378 294 I HA 0.385 4.555 4.170 0.001 0.000 0.291 294 I C -0.335 175.828 176.117 0.076 0.000 0.992 294 I CA -0.596 60.680 61.300 -0.040 0.000 1.154 294 I CB 1.764 39.744 38.000 -0.033 0.000 1.315 294 I HN 0.539 nan 8.210 nan 0.000 0.448 295 D N 8.252 128.710 120.400 0.097 0.000 2.383 295 D HA 0.168 4.809 4.640 0.001 0.000 0.252 295 D C -2.216 174.198 176.300 0.190 0.000 1.166 295 D CA -0.852 53.219 54.000 0.118 0.000 0.879 295 D CB 0.775 41.638 40.800 0.104 0.000 1.164 295 D HN 0.152 nan 8.370 nan 0.000 0.462 296 P HA 0.090 nan 4.420 nan 0.000 0.267 296 P C -0.539 176.827 177.300 0.111 0.000 1.200 296 P CA 0.033 63.110 63.100 -0.038 0.000 0.772 296 P CB 0.347 31.874 31.700 -0.288 0.000 0.855 297 F N -0.880 119.011 119.950 -0.098 0.000 2.726 297 F HA 0.773 5.300 4.527 0.000 0.000 0.324 297 F C -1.293 174.428 175.800 -0.132 0.000 1.140 297 F CA -1.199 56.740 58.000 -0.101 0.000 0.964 297 F CB 1.225 40.167 39.000 -0.096 0.000 1.399 297 F HN 0.054 nan 8.300 nan 0.000 0.491 298 D N 0.643 121.016 120.400 -0.044 0.000 2.479 298 D HA 0.403 5.044 4.640 0.001 0.000 0.246 298 D C -2.446 173.765 176.300 -0.149 0.000 1.336 298 D CA -2.121 51.763 54.000 -0.193 0.000 0.967 298 D CB 2.246 42.962 40.800 -0.140 0.000 1.275 298 D HN 0.204 nan 8.370 nan 0.000 0.577 299 P HA 0.111 nan 4.420 nan 0.000 0.242 299 P C 0.814 177.833 177.300 -0.469 0.000 1.197 299 P CA 0.438 63.295 63.100 -0.406 0.000 0.765 299 P CB 0.321 31.608 31.700 -0.687 0.000 0.936 300 R N -0.928 119.346 120.500 -0.376 0.000 2.312 300 R HA 0.136 4.476 4.340 0.001 0.000 0.205 300 R C 0.379 176.606 176.300 -0.122 0.000 0.904 300 R CA 0.183 56.152 56.100 -0.218 0.000 1.052 300 R CB 0.326 30.550 30.300 -0.125 0.000 1.014 300 R HN 0.189 nan 8.270 nan 0.000 0.503 301 E N 0.448 120.580 120.200 -0.114 0.000 2.191 301 E HA 0.155 4.506 4.350 0.001 0.000 0.278 301 E C -1.931 174.631 176.600 -0.063 0.000 0.972 301 E CA -2.204 54.154 56.400 -0.071 0.000 0.804 301 E CB 1.538 31.203 29.700 -0.058 0.000 1.110 301 E HN -0.175 nan 8.360 nan 0.000 0.394 302 P HA -0.184 nan 4.420 nan 0.000 0.215 302 P C 0.768 178.043 177.300 -0.042 0.000 1.157 302 P CA 1.438 64.512 63.100 -0.044 0.000 0.874 302 P CB 0.253 31.933 31.700 -0.033 0.000 0.790 303 N N -1.595 117.084 118.700 -0.035 0.000 2.398 303 N HA 0.072 4.813 4.740 0.001 0.000 0.188 303 N C 1.237 176.730 175.510 -0.029 0.000 1.122 303 N CA 0.852 53.884 53.050 -0.031 0.000 0.866 303 N CB -1.101 37.372 38.487 -0.023 0.000 0.970 303 N HN 0.195 nan 8.380 nan 0.000 0.462 304 G N -0.130 108.653 108.800 -0.029 0.000 2.175 304 G HA2 -0.359 3.601 3.960 0.001 0.000 0.265 304 G HA3 -0.359 3.601 3.960 0.001 0.000 0.265 304 G C -0.222 174.695 174.900 0.029 0.000 0.979 304 G CA 0.581 45.680 45.100 -0.002 0.000 0.663 304 G HN 0.520 nan 8.290 nan 0.000 0.533 305 K N 0.415 120.817 120.400 0.003 0.000 2.154 305 K HA 0.573 4.893 4.320 0.001 0.000 0.264 305 K C 0.472 177.063 176.600 -0.015 0.000 1.008 305 K CA 0.347 56.638 56.287 0.006 0.000 0.937 305 K CB 1.415 33.913 32.500 -0.003 0.000 1.002 305 K HN 0.404 nan 8.250 nan 0.000 0.469 306 S N 0.341 116.029 115.700 -0.020 0.000 2.599 306 S HA 0.264 4.735 4.470 0.001 0.000 0.287 306 S C -0.592 173.982 174.600 -0.043 0.000 1.105 306 S CA -0.866 57.301 58.200 -0.055 0.000 0.899 306 S CB 1.449 64.584 63.200 -0.108 0.000 1.100 306 S HN 0.492 nan 8.310 nan 0.000 0.482 307 D N 1.391 121.764 120.400 -0.045 0.000 2.460 307 D HA 0.253 4.894 4.640 0.001 0.000 0.229 307 D C 0.018 176.304 176.300 -0.024 0.000 1.170 307 D CA 0.081 54.065 54.000 -0.026 0.000 0.827 307 D CB 0.111 40.901 40.800 -0.017 0.000 0.973 307 D HN 0.378 nan 8.370 nan 0.000 0.496 308 R N 0.771 121.239 120.500 -0.053 0.000 2.540 308 R HA 0.281 4.621 4.340 0.001 0.000 0.287 308 R C 0.315 176.614 176.300 -0.001 0.000 0.980 308 R CA -0.612 55.462 56.100 -0.043 0.000 0.966 308 R CB 1.679 31.847 30.300 -0.220 0.000 1.106 308 R HN -0.090 nan 8.270 nan 0.000 0.480 309 E N 2.559 122.813 120.200 0.090 0.000 2.277 309 E HA 0.260 4.610 4.350 0.001 0.000 0.274 309 E C -2.250 174.451 176.600 0.167 0.000 1.022 309 E CA -2.249 54.207 56.400 0.095 0.000 0.853 309 E CB 0.926 30.673 29.700 0.079 0.000 1.086 309 E HN 0.296 nan 8.360 nan 0.000 0.397 310 P HA 0.051 nan 4.420 nan 0.000 0.265 310 P C -0.658 176.728 177.300 0.143 0.000 1.193 310 P CA -0.165 63.017 63.100 0.138 0.000 0.765 310 P CB 0.325 32.080 31.700 0.091 0.000 0.823 311 L N 2.717 124.039 121.223 0.165 0.000 2.406 311 L HA 0.450 4.790 4.340 0.001 0.000 0.272 311 L C -0.117 176.856 176.870 0.172 0.000 0.980 311 L CA -0.479 54.423 54.840 0.103 0.000 0.831 311 L CB 1.582 43.616 42.059 -0.041 0.000 1.253 311 L HN 0.416 nan 8.230 nan 0.000 0.406 312 S N 3.209 118.958 115.700 0.083 0.000 2.572 312 S HA 0.077 4.547 4.470 0.001 0.000 0.279 312 S C 1.012 175.609 174.600 -0.006 0.000 1.341 312 S CA 0.016 58.246 58.200 0.050 0.000 1.043 312 S CB 0.312 63.492 63.200 -0.033 0.000 0.887 312 S HN 0.685 nan 8.310 nan 0.000 0.516 313 Y N 3.104 123.315 120.300 -0.150 0.000 2.224 313 Y HA 0.035 4.586 4.550 0.001 0.000 0.289 313 Y C 2.375 178.163 175.900 -0.187 0.000 1.146 313 Y CA 2.039 59.962 58.100 -0.294 0.000 1.182 313 Y CB -0.906 37.333 38.460 -0.368 0.000 0.983 313 Y HN 0.909 nan 8.280 nan 0.000 0.524 314 G N -0.475 108.170 108.800 -0.259 0.000 2.418 314 G HA2 -0.276 3.684 3.960 0.001 0.000 0.217 314 G HA3 -0.276 3.684 3.960 0.001 0.000 0.217 314 G C 1.342 175.997 174.900 -0.408 0.000 1.158 314 G CA 1.245 45.965 45.100 -0.633 0.000 0.771 314 G HN 0.324 nan 8.290 nan 0.000 0.545 315 D N -0.594 119.611 120.400 -0.326 0.000 2.097 315 D HA -0.123 4.517 4.640 0.001 0.000 0.195 315 D C 1.956 178.175 176.300 -0.134 0.000 0.989 315 D CA 0.917 54.820 54.000 -0.162 0.000 0.827 315 D CB -0.464 40.277 40.800 -0.098 0.000 0.966 315 D HN 0.374 nan 8.370 nan 0.000 0.456 316 Y N 1.214 121.346 120.300 -0.280 0.000 2.081 316 Y HA -0.246 4.305 4.550 0.000 0.000 0.280 316 Y C 2.175 177.885 175.900 -0.316 0.000 1.163 316 Y CA 1.378 59.292 58.100 -0.311 0.000 1.135 316 Y CB -0.567 37.634 38.460 -0.433 0.000 0.970 316 Y HN -0.031 nan 8.280 nan 0.000 0.498 317 L N 0.829 121.776 121.223 -0.459 0.000 1.994 317 L HA -0.206 4.134 4.340 0.001 0.000 0.208 317 L C 2.622 179.332 176.870 -0.266 0.000 1.071 317 L CA 2.380 56.983 54.840 -0.395 0.000 0.745 317 L CB -1.241 40.768 42.059 -0.084 0.000 0.892 317 L HN 0.492 nan 8.230 nan 0.000 0.431 318 Q N -0.814 118.900 119.800 -0.143 0.000 2.061 318 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 318 Q C 1.920 177.844 176.000 -0.127 0.000 0.984 318 Q CA 2.043 57.799 55.803 -0.077 0.000 0.846 318 Q CB -0.072 28.673 28.738 0.011 0.000 0.902 318 Q HN 0.593 nan 8.270 nan 0.000 0.421 319 N N -0.354 118.247 118.700 -0.165 0.000 2.188 319 N HA -0.100 4.640 4.740 0.001 0.000 0.184 319 N C 1.675 177.055 175.510 -0.217 0.000 1.018 319 N CA 1.309 54.262 53.050 -0.162 0.000 0.858 319 N CB -0.598 37.803 38.487 -0.144 0.000 0.989 319 N HN 0.389 nan 8.380 nan 0.000 0.426 320 G N 1.569 110.155 108.800 -0.357 0.000 2.418 320 G HA2 -0.142 3.818 3.960 0.001 0.000 0.217 320 G HA3 -0.142 3.818 3.960 0.001 0.000 0.217 320 G C 1.687 176.432 174.900 -0.259 0.000 1.158 320 G CA 0.308 45.177 45.100 -0.385 0.000 0.771 320 G HN 0.207 nan 8.290 nan 0.000 0.545 321 L N 0.240 121.323 121.223 -0.233 0.000 2.093 321 L HA -0.073 4.268 4.340 0.001 0.000 0.208 321 L C 2.988 179.790 176.870 -0.115 0.000 1.085 321 L CA 0.432 55.173 54.840 -0.165 0.000 0.755 321 L CB -0.521 41.456 42.059 -0.136 0.000 0.904 321 L HN 0.089 nan 8.230 nan 0.000 0.435 322 V N -0.805 119.045 119.914 -0.107 0.000 2.295 322 V HA -0.259 3.862 4.120 0.001 0.000 0.246 322 V C 2.581 178.623 176.094 -0.087 0.000 1.049 322 V CA 2.021 64.272 62.300 -0.082 0.000 1.024 322 V CB -0.363 31.416 31.823 -0.073 0.000 0.648 322 V HN 0.371 nan 8.190 nan 0.000 0.447 323 S N 0.018 115.655 115.700 -0.105 0.000 2.382 323 S HA -0.168 4.303 4.470 0.001 0.000 0.228 323 S C 1.865 176.400 174.600 -0.109 0.000 1.027 323 S CA 1.583 59.722 58.200 -0.102 0.000 0.991 323 S CB -0.395 62.741 63.200 -0.108 0.000 0.823 323 S HN 0.429 nan 8.310 nan 0.000 0.469 324 L N 1.704 122.861 121.223 -0.111 0.000 2.093 324 L HA 0.070 4.410 4.340 0.001 0.000 0.208 324 L C 1.847 178.672 176.870 -0.074 0.000 1.085 324 L CA 1.448 56.227 54.840 -0.100 0.000 0.755 324 L CB -0.501 41.508 42.059 -0.084 0.000 0.904 324 L HN 0.274 nan 8.230 nan 0.000 0.435 325 I N -0.378 120.160 120.570 -0.053 0.000 2.252 325 I HA -0.280 3.890 4.170 0.001 0.000 0.245 325 I C 2.019 178.102 176.117 -0.056 0.000 1.102 325 I CA 0.998 62.281 61.300 -0.029 0.000 1.385 325 I CB -0.476 37.509 38.000 -0.025 0.000 1.064 325 I HN 0.345 nan 8.210 nan 0.000 0.414 326 N N 0.859 119.516 118.700 -0.073 0.000 2.120 326 N HA -0.206 4.534 4.740 0.001 0.000 0.188 326 N C 1.769 177.217 175.510 -0.103 0.000 1.024 326 N CA 1.201 54.204 53.050 -0.077 0.000 0.852 326 N CB -0.289 38.155 38.487 -0.071 0.000 1.003 326 N HN 0.367 nan 8.380 nan 0.000 0.424 327 K N 0.501 120.815 120.400 -0.142 0.000 2.007 327 K HA 0.017 4.338 4.320 0.001 0.000 0.206 327 K C 0.413 176.858 176.600 -0.258 0.000 1.047 327 K CA 1.100 57.261 56.287 -0.210 0.000 0.937 327 K CB 0.124 32.451 32.500 -0.288 0.000 0.718 327 K HN 0.033 nan 8.250 nan 0.000 0.438 328 N N -0.356 118.176 118.700 -0.279 0.000 2.203 328 N HA 0.156 4.897 4.740 0.001 0.000 0.207 328 N C -0.601 174.814 175.510 -0.159 0.000 1.130 328 N CA 0.730 53.555 53.050 -0.376 0.000 0.861 328 N CB 1.398 39.387 38.487 -0.830 0.000 1.005 328 N HN 0.432 nan 8.380 nan 0.000 0.507 329 G N 0.954 109.717 108.800 -0.062 0.000 2.690 329 G HA2 -0.195 3.765 3.960 0.001 0.000 0.686 329 G HA3 -0.195 3.765 3.960 0.001 0.000 0.686 329 G C -0.702 174.244 174.900 0.077 0.000 1.277 329 G CA -0.878 44.228 45.100 0.011 0.000 0.799 329 G HN 0.281 nan 8.290 nan 0.000 0.613 330 Q N 0.433 120.264 119.800 0.053 0.000 2.286 330 Q HA 0.543 4.883 4.340 0.001 0.000 0.267 330 Q C 1.239 177.338 176.000 0.165 0.000 1.028 330 Q CA 0.789 56.634 55.803 0.071 0.000 0.901 330 Q CB 0.426 29.145 28.738 -0.031 0.000 1.183 330 Q HN 1.336 nan 8.270 nan 0.000 0.392 331 T N 0.000 114.691 114.554 0.229 0.000 3.816 331 T HA 0.000 4.350 4.350 0.001 0.000 0.228 331 T CA 0.000 62.244 62.100 0.240 0.000 1.349 331 T CB 0.000 68.915 68.868 0.078 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658