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 2xox_1_A DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGSGIAE GLHAEGYAVC LHYHRSAAEA NTLAATLNAR DATA SEQUENCE RPNSAIPVQA DLSNVXXXXX XXXXXXAPVT LFKRCADLVA ACYTHWGRCD DATA SEQUENCE VLVNNASXXX XXXXXXXXXX XXXXXXXXRE AMEAAAADLF GSNAMAPYFL DATA SEQUENCE IKAFAHRVAD TPAEQRGTNY SIVNMVDAMT SQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE AEVSDVVIFL CSSKAKYVTG TCVKVD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.611 174.700 -0.149 0.000 1.109 5 T CA 0.000 62.039 62.100 -0.101 0.000 1.349 5 T CB 0.000 68.822 68.868 -0.076 0.000 0.612 6 V N 4.211 124.017 119.914 -0.179 0.000 2.406 6 V HA 0.416 4.539 4.120 0.004 0.000 0.272 6 V C -2.109 173.803 176.094 -0.302 0.000 1.043 6 V CA -1.614 60.535 62.300 -0.252 0.000 0.915 6 V CB 1.259 32.927 31.823 -0.258 0.000 0.988 6 V HN 0.229 nan 8.190 nan 0.000 0.466 7 P HA 0.069 nan 4.420 nan 0.000 0.266 7 P C -0.799 176.398 177.300 -0.171 0.000 1.193 7 P CA 0.232 63.169 63.100 -0.271 0.000 0.770 7 P CB 0.488 31.905 31.700 -0.472 0.000 0.836 8 V N 2.032 121.924 119.914 -0.036 0.000 2.588 8 V HA 0.686 4.808 4.120 0.004 0.000 0.304 8 V C -0.202 175.943 176.094 0.084 0.000 1.042 8 V CA -0.568 61.670 62.300 -0.105 0.000 0.877 8 V CB 1.813 33.538 31.823 -0.163 0.000 0.996 8 V HN 0.672 nan 8.190 nan 0.000 0.425 9 A N 4.752 127.583 122.820 0.020 0.000 2.355 9 A HA 0.887 5.209 4.320 0.004 0.000 0.317 9 A C -1.346 176.264 177.584 0.044 0.000 1.094 9 A CA -0.545 51.471 52.037 -0.035 0.000 0.764 9 A CB 1.450 20.274 19.000 -0.294 0.000 1.230 9 A HN 0.816 nan 8.150 nan 0.000 0.448 10 L N 3.400 124.668 121.223 0.074 0.000 2.294 10 L HA 0.636 4.979 4.340 0.004 0.000 0.283 10 L C -1.133 175.775 176.870 0.064 0.000 1.015 10 L CA -0.180 54.732 54.840 0.119 0.000 0.831 10 L CB 1.552 43.709 42.059 0.164 0.000 1.217 10 L HN 0.392 nan 8.230 nan 0.000 0.420 11 V N 3.861 123.828 119.914 0.087 0.000 2.334 11 V HA 0.400 4.522 4.120 0.004 0.000 0.281 11 V C 0.502 176.671 176.094 0.125 0.000 1.016 11 V CA -0.462 61.878 62.300 0.068 0.000 0.832 11 V CB 1.404 33.264 31.823 0.062 0.000 0.999 11 V HN 0.848 nan 8.190 nan 0.000 0.439 12 T N 1.606 116.208 114.554 0.079 0.000 2.918 12 T HA 0.455 4.807 4.350 0.004 0.000 0.302 12 T C 1.182 176.027 174.700 0.241 0.000 1.045 12 T CA 0.565 62.733 62.100 0.114 0.000 1.114 12 T CB 1.151 69.952 68.868 -0.113 0.000 0.965 12 T HN 1.991 nan 8.240 nan 0.000 0.540 13 G N 1.561 110.659 108.800 0.496 0.000 2.283 13 G HA2 -0.124 3.838 3.960 0.004 0.000 0.280 13 G HA3 -0.124 3.838 3.960 0.004 0.000 0.280 13 G C 1.002 176.003 174.900 0.168 0.000 1.029 13 G CA 0.238 45.502 45.100 0.274 0.000 0.840 13 G HN 1.593 nan 8.290 nan 0.000 0.505 14 A N -0.721 122.201 122.820 0.170 0.000 2.070 14 A HA 0.322 4.644 4.320 0.004 0.000 0.220 14 A C 2.730 180.361 177.584 0.078 0.000 1.159 14 A CA 2.148 54.252 52.037 0.112 0.000 0.656 14 A CB -0.483 18.589 19.000 0.120 0.000 0.800 14 A HN 1.832 nan 8.150 nan 0.000 0.453 15 A N -1.194 121.676 122.820 0.083 0.000 1.873 15 A HA 0.047 4.369 4.320 0.004 0.000 0.215 15 A C 1.308 178.913 177.584 0.034 0.000 1.186 15 A CA 1.414 53.477 52.037 0.044 0.000 0.616 15 A CB -0.017 19.015 19.000 0.052 0.000 0.823 15 A HN 0.357 nan 8.150 nan 0.000 0.442 16 K N -1.517 118.914 120.400 0.051 0.000 2.507 16 K HA 0.484 4.806 4.320 0.004 0.000 0.251 16 K C 0.063 176.689 176.600 0.043 0.000 0.943 16 K CA -0.644 55.666 56.287 0.039 0.000 0.794 16 K CB 1.407 33.927 32.500 0.033 0.000 1.188 16 K HN 0.416 nan 8.250 nan 0.000 0.428 17 R N 0.564 121.084 120.500 0.033 0.000 3.229 17 R HA -0.330 4.012 4.340 0.004 0.000 0.177 17 R C 1.481 177.800 176.300 0.033 0.000 0.809 17 R CA 1.904 58.023 56.100 0.031 0.000 1.390 17 R CB -1.498 28.820 30.300 0.030 0.000 0.731 17 R HN 0.635 nan 8.270 nan 0.000 0.645 18 L N 0.197 121.443 121.223 0.038 0.000 2.072 18 L HA -0.024 4.318 4.340 0.004 0.000 0.205 18 L C 2.412 179.303 176.870 0.036 0.000 1.079 18 L CA 1.824 56.686 54.840 0.036 0.000 0.752 18 L CB -0.583 41.499 42.059 0.038 0.000 0.906 18 L HN 0.674 nan 8.230 nan 0.000 0.436 19 G N -0.737 108.091 108.800 0.046 0.000 2.529 19 G HA2 -0.337 3.625 3.960 0.004 0.000 0.219 19 G HA3 -0.337 3.625 3.960 0.004 0.000 0.219 19 G C 1.587 176.514 174.900 0.044 0.000 1.177 19 G CA 1.170 46.301 45.100 0.053 0.000 0.773 19 G HN 0.463 nan 8.290 nan 0.000 0.573 20 S N 0.846 116.569 115.700 0.038 0.000 2.356 20 S HA -0.066 4.406 4.470 0.004 0.000 0.223 20 S C 2.551 177.165 174.600 0.025 0.000 1.032 20 S CA 1.300 59.517 58.200 0.028 0.000 1.005 20 S CB -0.929 62.282 63.200 0.018 0.000 0.867 20 S HN 0.611 nan 8.310 nan 0.000 0.449 21 G N 2.275 111.090 108.800 0.025 0.000 2.553 21 G HA2 -0.236 3.726 3.960 0.004 0.000 0.218 21 G HA3 -0.236 3.726 3.960 0.004 0.000 0.218 21 G C 1.338 176.255 174.900 0.027 0.000 1.195 21 G CA 1.142 46.257 45.100 0.025 0.000 0.779 21 G HN 0.484 nan 8.290 nan 0.000 0.577 22 I N 1.339 121.923 120.570 0.023 0.000 2.226 22 I HA -0.204 3.968 4.170 0.004 0.000 0.245 22 I C 3.315 179.437 176.117 0.010 0.000 1.100 22 I CA 1.079 62.386 61.300 0.013 0.000 1.374 22 I CB -0.350 37.654 38.000 0.006 0.000 1.057 22 I HN 0.284 nan 8.210 nan 0.000 0.413 23 A N 0.310 123.143 122.820 0.023 0.000 1.898 23 A HA -0.250 4.072 4.320 0.004 0.000 0.216 23 A C 2.271 179.892 177.584 0.061 0.000 1.181 23 A CA 1.817 53.875 52.037 0.035 0.000 0.620 23 A CB -0.608 18.419 19.000 0.046 0.000 0.819 23 A HN 0.443 nan 8.150 nan 0.000 0.442 24 E N -0.613 119.615 120.200 0.047 0.000 2.058 24 E HA -0.122 4.230 4.350 0.004 0.000 0.194 24 E C 2.072 178.736 176.600 0.106 0.000 0.997 24 E CA 1.187 57.624 56.400 0.062 0.000 0.801 24 E CB -0.432 29.287 29.700 0.032 0.000 0.746 24 E HN 0.518 nan 8.360 nan 0.000 0.450 25 G N 0.779 109.620 108.800 0.069 0.000 2.421 25 G HA2 -0.263 3.699 3.960 0.004 0.000 0.216 25 G HA3 -0.263 3.699 3.960 0.004 0.000 0.216 25 G C 1.552 176.496 174.900 0.074 0.000 1.171 25 G CA 0.796 45.934 45.100 0.065 0.000 0.775 25 G HN 0.208 nan 8.290 nan 0.000 0.543 26 L N -0.421 120.829 121.223 0.044 0.000 2.046 26 L HA -0.120 4.222 4.340 0.004 0.000 0.208 26 L C 2.698 179.647 176.870 0.131 0.000 1.077 26 L CA 1.505 56.352 54.840 0.010 0.000 0.747 26 L CB -0.418 41.539 42.059 -0.170 0.000 0.896 26 L HN 0.356 nan 8.230 nan 0.000 0.432 27 H N 0.187 119.281 119.070 0.041 0.000 2.321 27 H HA -0.163 4.395 4.556 0.003 0.000 0.300 27 H C 2.013 177.372 175.328 0.052 0.000 1.087 27 H CA 1.589 57.668 56.048 0.051 0.000 1.319 27 H CB 0.226 30.008 29.762 0.033 0.000 1.379 27 H HN 0.343 nan 8.280 nan 0.000 0.501 28 A N 0.904 123.808 122.820 0.140 0.000 2.186 28 A HA -0.111 4.211 4.320 0.004 0.000 0.219 28 A C 2.004 179.589 177.584 0.003 0.000 1.159 28 A CA 1.291 53.366 52.037 0.064 0.000 0.680 28 A CB -0.182 18.879 19.000 0.102 0.000 0.787 28 A HN 0.443 nan 8.150 nan 0.000 0.467 29 E N -1.646 118.570 120.200 0.028 0.000 2.472 29 E HA 0.196 4.548 4.350 0.004 0.000 0.196 29 E C 1.177 177.743 176.600 -0.056 0.000 1.033 29 E CA 0.702 57.119 56.400 0.027 0.000 0.886 29 E CB 0.179 29.960 29.700 0.136 0.000 0.944 29 E HN 0.774 nan 8.360 nan 0.000 0.492 30 G N 1.003 109.732 108.800 -0.118 0.000 2.144 30 G HA2 -0.255 3.707 3.960 0.004 0.000 0.218 30 G HA3 -0.255 3.707 3.960 0.004 0.000 0.218 30 G C -0.175 174.571 174.900 -0.256 0.000 0.988 30 G CA -0.252 44.713 45.100 -0.225 0.000 0.659 30 G HN 0.155 nan 8.290 nan 0.000 0.522 31 Y N 0.890 121.056 120.300 -0.223 0.000 2.326 31 Y HA 0.533 5.085 4.550 0.004 0.000 0.333 31 Y C 1.071 176.786 175.900 -0.308 0.000 1.240 31 Y CA 0.287 58.242 58.100 -0.241 0.000 1.365 31 Y CB 0.930 39.287 38.460 -0.171 0.000 1.289 31 Y HN 0.449 nan 8.280 nan 0.000 0.548 32 A N 2.449 125.088 122.820 -0.302 0.000 2.363 32 A HA 0.556 4.878 4.320 0.004 0.000 0.270 32 A C -0.775 176.543 177.584 -0.443 0.000 1.121 32 A CA -0.472 51.193 52.037 -0.620 0.000 0.800 32 A CB 0.123 18.213 19.000 -1.517 0.000 1.052 32 A HN 0.530 nan 8.150 nan 0.000 0.493 33 V N 2.037 121.843 119.914 -0.180 0.000 2.555 33 V HA 0.382 4.504 4.120 0.004 0.000 0.302 33 V C -0.286 175.998 176.094 0.318 0.000 1.038 33 V CA -0.571 61.769 62.300 0.067 0.000 0.887 33 V CB 1.533 33.438 31.823 0.137 0.000 0.991 33 V HN 1.047 nan 8.190 nan 0.000 0.434 34 C N 7.457 126.954 119.300 0.329 0.000 2.271 34 C HA 0.622 5.084 4.460 0.004 0.000 0.323 34 C C -0.510 174.636 174.990 0.260 0.000 1.245 34 C CA -0.683 58.566 59.018 0.385 0.000 1.548 34 C CB -0.515 27.465 27.740 0.400 0.000 2.214 34 C HN 0.692 nan 8.230 nan 0.000 0.477 35 L N 7.584 128.950 121.223 0.239 0.000 2.315 35 L HA 0.336 4.678 4.340 0.004 0.000 0.278 35 L C 0.876 177.889 176.870 0.238 0.000 1.088 35 L CA 0.375 55.335 54.840 0.200 0.000 0.899 35 L CB -0.389 41.759 42.059 0.149 0.000 1.277 35 L HN 0.746 nan 8.230 nan 0.000 0.431 36 H N 4.269 123.441 119.070 0.170 0.000 2.732 36 H HA 0.230 4.788 4.556 0.003 0.000 0.351 36 H C -1.207 174.266 175.328 0.243 0.000 1.090 36 H CA 0.067 56.213 56.048 0.164 0.000 1.431 36 H CB 0.775 30.593 29.762 0.094 0.000 1.447 36 H HN 0.567 nan 8.280 nan 0.000 0.582 37 Y N 2.171 122.034 120.300 -0.728 0.000 2.655 37 Y HA 0.276 4.828 4.550 0.003 0.000 0.336 37 Y C -0.367 175.233 175.900 -0.500 0.000 1.154 37 Y CA -0.930 56.814 58.100 -0.593 0.000 1.055 37 Y CB 0.991 39.328 38.460 -0.205 0.000 1.295 37 Y HN 0.660 nan 8.280 nan 0.000 0.465 38 H N 0.269 119.050 119.070 -0.481 0.000 2.247 38 H HA 0.464 5.022 4.556 0.003 0.000 0.267 38 H C 1.245 176.482 175.328 -0.152 0.000 0.952 38 H CA 1.104 56.929 56.048 -0.372 0.000 1.250 38 H CB 0.591 30.300 29.762 -0.089 0.000 1.441 38 H HN 0.591 nan 8.280 nan 0.000 0.553 39 R N 0.150 120.559 120.500 -0.151 0.000 2.225 39 R HA 0.292 4.634 4.340 0.004 0.000 0.194 39 R C 0.124 176.496 176.300 0.120 0.000 0.957 39 R CA 0.457 56.479 56.100 -0.130 0.000 1.042 39 R CB 0.362 30.550 30.300 -0.186 0.000 1.004 39 R HN 0.139 nan 8.270 nan 0.000 0.509 40 S N 1.731 117.557 115.700 0.210 0.000 3.729 40 S HA 0.281 4.753 4.470 0.004 0.000 0.235 40 S C 0.970 175.458 174.600 -0.187 0.000 1.367 40 S CA -0.124 58.105 58.200 0.048 0.000 0.907 40 S CB 1.122 64.337 63.200 0.026 0.000 1.471 40 S HN 0.264 nan 8.310 nan 0.000 0.476 41 A N 2.998 125.672 122.820 -0.244 0.000 1.898 41 A HA 0.049 4.372 4.320 0.004 0.000 0.216 41 A C 2.284 179.645 177.584 -0.372 0.000 1.181 41 A CA 1.540 53.241 52.037 -0.560 0.000 0.620 41 A CB -0.911 17.953 19.000 -0.228 0.000 0.819 41 A HN 0.740 nan 8.150 nan 0.000 0.442 42 A N -0.037 122.666 122.820 -0.194 0.000 1.841 42 A HA -0.192 4.131 4.320 0.004 0.000 0.216 42 A C 1.853 179.349 177.584 -0.146 0.000 1.199 42 A CA 2.107 54.062 52.037 -0.137 0.000 0.621 42 A CB -0.771 18.180 19.000 -0.082 0.000 0.835 42 A HN 0.477 nan 8.150 nan 0.000 0.445 43 E N -0.001 120.123 120.200 -0.128 0.000 2.086 43 E HA -0.178 4.174 4.350 0.004 0.000 0.200 43 E C 2.218 178.737 176.600 -0.135 0.000 1.012 43 E CA 1.788 58.127 56.400 -0.102 0.000 0.812 43 E CB -0.532 29.131 29.700 -0.062 0.000 0.743 43 E HN 0.606 nan 8.360 nan 0.000 0.453 44 A N 0.934 123.609 122.820 -0.242 0.000 1.873 44 A HA -0.187 4.135 4.320 0.004 0.000 0.215 44 A C 1.925 179.400 177.584 -0.180 0.000 1.186 44 A CA 1.551 53.450 52.037 -0.230 0.000 0.616 44 A CB -0.486 18.273 19.000 -0.400 0.000 0.823 44 A HN 0.181 nan 8.150 nan 0.000 0.442 45 N N -0.248 118.315 118.700 -0.228 0.000 2.106 45 N HA -0.121 4.621 4.740 0.004 0.000 0.188 45 N C 1.790 177.249 175.510 -0.085 0.000 1.029 45 N CA 1.936 54.906 53.050 -0.134 0.000 0.848 45 N CB -0.636 37.770 38.487 -0.134 0.000 1.007 45 N HN 0.480 nan 8.380 nan 0.000 0.423 46 T N 2.646 117.148 114.554 -0.086 0.000 2.597 46 T HA -0.181 4.171 4.350 0.004 0.000 0.267 46 T C 2.068 176.737 174.700 -0.052 0.000 1.053 46 T CA 1.114 63.178 62.100 -0.060 0.000 1.165 46 T CB -0.613 68.222 68.868 -0.056 0.000 0.863 46 T HN 0.103 nan 8.240 nan 0.000 0.427 47 L N 1.402 122.592 121.223 -0.056 0.000 2.012 47 L HA -0.030 4.312 4.340 0.004 0.000 0.210 47 L C 2.632 179.470 176.870 -0.052 0.000 1.073 47 L CA 2.109 56.919 54.840 -0.050 0.000 0.748 47 L CB -1.069 40.966 42.059 -0.041 0.000 0.891 47 L HN 0.264 nan 8.230 nan 0.000 0.431 48 A N -0.637 122.162 122.820 -0.035 0.000 1.933 48 A HA -0.107 4.215 4.320 0.004 0.000 0.218 48 A C 2.440 180.019 177.584 -0.007 0.000 1.175 48 A CA 1.889 53.923 52.037 -0.006 0.000 0.628 48 A CB -1.153 17.861 19.000 0.023 0.000 0.814 48 A HN 0.612 nan 8.150 nan 0.000 0.444 49 A N -0.928 121.881 122.820 -0.017 0.000 1.858 49 A HA -0.086 4.236 4.320 0.004 0.000 0.216 49 A C 2.296 179.871 177.584 -0.015 0.000 1.190 49 A CA 2.318 54.350 52.037 -0.009 0.000 0.617 49 A CB -1.486 17.504 19.000 -0.016 0.000 0.827 49 A HN 0.416 nan 8.150 nan 0.000 0.443 50 T N 0.845 115.380 114.554 -0.031 0.000 2.649 50 T HA -0.216 4.136 4.350 0.004 0.000 0.268 50 T C 1.776 176.440 174.700 -0.060 0.000 1.036 50 T CA 1.862 63.939 62.100 -0.039 0.000 1.157 50 T CB -0.528 68.311 68.868 -0.049 0.000 0.861 50 T HN 0.384 nan 8.240 nan 0.000 0.445 51 L N 0.654 121.804 121.223 -0.121 0.000 2.072 51 L HA -0.031 4.311 4.340 0.004 0.000 0.205 51 L C 2.643 179.494 176.870 -0.031 0.000 1.079 51 L CA 0.970 55.656 54.840 -0.257 0.000 0.752 51 L CB -0.564 41.188 42.059 -0.512 0.000 0.906 51 L HN 0.243 nan 8.230 nan 0.000 0.436 52 N N 0.398 119.115 118.700 0.028 0.000 2.244 52 N HA -0.106 4.636 4.740 0.004 0.000 0.183 52 N C 1.915 177.471 175.510 0.076 0.000 1.016 52 N CA 1.274 54.381 53.050 0.095 0.000 0.866 52 N CB 0.004 38.546 38.487 0.092 0.000 0.980 52 N HN 0.285 nan 8.380 nan 0.000 0.430 53 A N 1.933 124.779 122.820 0.043 0.000 1.873 53 A HA -0.171 4.151 4.320 0.004 0.000 0.218 53 A C 2.246 179.863 177.584 0.054 0.000 1.193 53 A CA 1.395 53.455 52.037 0.038 0.000 0.629 53 A CB -0.535 18.476 19.000 0.019 0.000 0.826 53 A HN 0.266 nan 8.150 nan 0.000 0.447 54 R N -1.790 118.752 120.500 0.070 0.000 2.148 54 R HA 0.057 4.399 4.340 0.004 0.000 0.227 54 R C 0.962 177.329 176.300 0.112 0.000 1.103 54 R CA 1.065 57.224 56.100 0.098 0.000 0.983 54 R CB 0.014 30.402 30.300 0.146 0.000 0.874 54 R HN 0.426 nan 8.270 nan 0.000 0.451 55 R N 0.287 120.871 120.500 0.140 0.000 2.522 55 R HA 0.252 4.594 4.340 0.004 0.000 0.273 55 R C -3.058 173.320 176.300 0.130 0.000 1.133 55 R CA -1.870 54.299 56.100 0.115 0.000 0.969 55 R CB 2.072 32.427 30.300 0.091 0.000 1.235 55 R HN -0.180 nan 8.270 nan 0.000 0.433 56 P HA 0.182 nan 4.420 nan 0.000 0.280 56 P C -0.821 176.570 177.300 0.152 0.000 1.244 56 P CA 0.002 63.169 63.100 0.113 0.000 0.784 56 P CB 0.686 32.435 31.700 0.082 0.000 0.913 57 N N 1.731 120.551 118.700 0.200 0.000 2.783 57 N HA -0.169 4.574 4.740 0.004 0.000 0.247 57 N C 0.101 175.869 175.510 0.430 0.000 1.089 57 N CA 1.185 54.415 53.050 0.301 0.000 0.690 57 N CB -1.618 37.029 38.487 0.265 0.000 0.991 57 N HN 0.312 nan 8.380 nan 0.000 0.552 58 S N -2.257 113.664 115.700 0.368 0.000 2.540 58 S HA 0.692 5.164 4.470 0.004 0.000 0.222 58 S C 0.405 175.237 174.600 0.387 0.000 1.008 58 S CA 0.317 58.690 58.200 0.288 0.000 0.939 58 S CB 0.912 64.249 63.200 0.228 0.000 0.865 58 S HN 0.900 nan 8.310 nan 0.000 0.499 59 A N 1.712 124.846 122.820 0.524 0.000 2.547 59 A HA 0.760 5.082 4.320 0.004 0.000 0.297 59 A C -0.943 176.891 177.584 0.416 0.000 1.056 59 A CA -0.910 51.413 52.037 0.476 0.000 0.688 59 A CB 1.186 20.315 19.000 0.215 0.000 1.282 59 A HN 0.884 nan 8.150 nan 0.000 0.400 60 I N -0.430 120.366 120.570 0.378 0.000 2.802 60 I HA 0.829 5.002 4.170 0.004 0.000 0.298 60 I C -3.169 173.048 176.117 0.168 0.000 1.176 60 I CA -2.725 58.685 61.300 0.183 0.000 1.025 60 I CB 2.797 40.844 38.000 0.078 0.000 1.243 60 I HN 0.360 nan 8.210 nan 0.000 0.424 61 P HA 0.517 nan 4.420 nan 0.000 0.286 61 P C -1.083 176.340 177.300 0.204 0.000 1.261 61 P CA -0.535 62.657 63.100 0.154 0.000 0.821 61 P CB 2.074 33.807 31.700 0.055 0.000 1.013 62 V N 2.104 122.179 119.914 0.268 0.000 2.711 62 V HA 0.303 4.425 4.120 0.004 0.000 0.304 62 V C -0.325 175.831 176.094 0.104 0.000 1.097 62 V CA -0.628 61.785 62.300 0.188 0.000 0.906 62 V CB 1.998 33.917 31.823 0.161 0.000 1.015 62 V HN 0.513 nan 8.190 nan 0.000 0.427 63 Q N 2.498 122.277 119.800 -0.035 0.000 2.241 63 Q HA 0.833 5.175 4.340 0.004 0.000 0.254 63 Q C -0.651 175.268 176.000 -0.135 0.000 0.917 63 Q CA -0.243 55.327 55.803 -0.388 0.000 0.919 63 Q CB 2.000 30.520 28.738 -0.364 0.000 1.237 63 Q HN 1.051 nan 8.270 nan 0.000 0.434 64 A N 3.320 126.080 122.820 -0.101 0.000 2.555 64 A HA 0.276 4.598 4.320 0.004 0.000 0.297 64 A C -1.564 176.065 177.584 0.074 0.000 1.060 64 A CA -0.754 51.320 52.037 0.061 0.000 0.710 64 A CB 1.361 20.450 19.000 0.148 0.000 1.282 64 A HN 0.663 nan 8.150 nan 0.000 0.399 65 D N 2.197 122.566 120.400 -0.052 0.000 2.316 65 D HA 0.434 5.076 4.640 0.004 0.000 0.245 65 D C 0.155 176.337 176.300 -0.197 0.000 1.171 65 D CA -0.034 53.773 54.000 -0.321 0.000 0.856 65 D CB 0.823 41.500 40.800 -0.205 0.000 1.090 65 D HN 0.423 nan 8.370 nan 0.000 0.476 66 L N 2.865 123.958 121.223 -0.217 0.000 2.910 66 L HA 0.113 4.456 4.340 0.004 0.000 0.252 66 L C 1.065 177.886 176.870 -0.081 0.000 1.195 66 L CA -0.380 54.393 54.840 -0.112 0.000 1.003 66 L CB -0.026 41.961 42.059 -0.120 0.000 1.328 66 L HN 0.268 nan 8.230 nan 0.000 0.540 67 S N -0.858 114.771 115.700 -0.117 0.000 2.600 67 S HA 0.116 4.588 4.470 0.004 0.000 0.265 67 S C 0.276 174.875 174.600 -0.002 0.000 1.325 67 S CA -0.509 57.662 58.200 -0.048 0.000 1.002 67 S CB 1.143 64.314 63.200 -0.049 0.000 0.921 67 S HN 0.210 nan 8.310 nan 0.000 0.554 68 N N 0.792 119.509 118.700 0.027 0.000 2.589 68 N HA 0.563 5.305 4.740 0.004 0.000 0.232 68 N C -0.864 174.676 175.510 0.050 0.000 1.015 68 N CA -0.238 52.846 53.050 0.058 0.000 0.931 68 N CB 0.169 38.697 38.487 0.067 0.000 1.150 68 N HN 0.698 nan 8.380 nan 0.000 0.512 82 P HA 0.430 nan 4.420 nan 0.000 0.268 82 P C -0.340 176.951 177.300 -0.014 0.000 1.205 82 P CA -0.358 62.737 63.100 -0.008 0.000 0.771 82 P CB 0.377 32.076 31.700 -0.002 0.000 0.858 83 V N 1.914 121.815 119.914 -0.022 0.000 2.529 83 V HA 0.090 4.212 4.120 0.004 0.000 0.292 83 V C 1.086 177.154 176.094 -0.044 0.000 1.028 83 V CA -0.436 61.840 62.300 -0.039 0.000 1.074 83 V CB -0.419 31.374 31.823 -0.050 0.000 0.958 83 V HN 0.835 nan 8.190 nan 0.000 0.481 84 T N 2.698 117.221 114.554 -0.052 0.000 2.900 84 T HA 0.228 4.580 4.350 0.004 0.000 0.307 84 T C 0.980 175.612 174.700 -0.114 0.000 1.065 84 T CA -0.457 61.608 62.100 -0.058 0.000 1.105 84 T CB 1.044 69.891 68.868 -0.035 0.000 0.979 84 T HN 0.439 nan 8.240 nan 0.000 0.544 85 L N 2.207 123.361 121.223 -0.114 0.000 2.013 85 L HA -0.001 4.341 4.340 0.004 0.000 0.212 85 L C 2.064 178.718 176.870 -0.360 0.000 1.073 85 L CA 1.820 56.576 54.840 -0.141 0.000 0.753 85 L CB -1.510 40.575 42.059 0.043 0.000 0.890 85 L HN 0.825 nan 8.230 nan 0.000 0.432 86 F N 0.990 120.332 119.950 -1.013 0.000 2.032 86 F HA -0.384 4.146 4.527 0.004 0.000 0.297 86 F C 2.629 178.165 175.800 -0.439 0.000 1.125 86 F CA 2.585 59.946 58.000 -1.066 0.000 1.202 86 F CB -0.872 37.551 39.000 -0.960 0.000 0.958 86 F HN 0.164 nan 8.300 nan 0.000 0.491 87 K N 0.448 120.542 120.400 -0.511 0.000 2.063 87 K HA -0.183 4.139 4.320 0.004 0.000 0.208 87 K C 2.239 178.640 176.600 -0.332 0.000 1.048 87 K CA 1.790 57.785 56.287 -0.488 0.000 0.928 87 K CB -0.335 32.001 32.500 -0.272 0.000 0.713 87 K HN 0.354 nan 8.250 nan 0.000 0.442 88 R N -0.676 119.686 120.500 -0.230 0.000 2.096 88 R HA -0.100 4.243 4.340 0.004 0.000 0.235 88 R C 2.524 178.740 176.300 -0.140 0.000 1.127 88 R CA 1.482 57.493 56.100 -0.148 0.000 0.968 88 R CB -0.728 29.511 30.300 -0.102 0.000 0.861 88 R HN 0.267 nan 8.270 nan 0.000 0.440 89 C N 0.284 119.487 119.300 -0.162 0.000 2.476 89 C HA 0.017 4.479 4.460 0.004 0.000 0.278 89 C C 3.007 177.923 174.990 -0.124 0.000 1.274 89 C CA 0.667 59.630 59.018 -0.092 0.000 1.713 89 C CB -0.914 26.839 27.740 0.021 0.000 2.039 89 C HN 0.594 nan 8.230 nan 0.000 0.484 90 A N 0.921 123.570 122.820 -0.285 0.000 1.917 90 A HA -0.257 4.066 4.320 0.004 0.000 0.219 90 A C 1.755 179.239 177.584 -0.166 0.000 1.182 90 A CA 2.419 54.282 52.037 -0.290 0.000 0.633 90 A CB -0.643 18.023 19.000 -0.557 0.000 0.819 90 A HN 0.578 nan 8.150 nan 0.000 0.448 91 D N -0.659 119.647 120.400 -0.156 0.000 2.144 91 D HA -0.097 4.545 4.640 0.004 0.000 0.200 91 D C 1.887 178.177 176.300 -0.016 0.000 0.978 91 D CA 1.280 55.231 54.000 -0.081 0.000 0.833 91 D CB -0.417 40.334 40.800 -0.083 0.000 0.961 91 D HN 0.387 nan 8.370 nan 0.000 0.470 92 L N 0.787 122.005 121.223 -0.008 0.000 2.012 92 L HA -0.158 4.184 4.340 0.004 0.000 0.210 92 L C 2.126 179.055 176.870 0.098 0.000 1.073 92 L CA 1.459 56.329 54.840 0.049 0.000 0.748 92 L CB -0.517 41.563 42.059 0.036 0.000 0.891 92 L HN -0.135 nan 8.230 nan 0.000 0.431 93 V N 0.247 120.217 119.914 0.092 0.000 2.490 93 V HA -0.233 3.889 4.120 0.004 0.000 0.250 93 V C 2.796 179.025 176.094 0.225 0.000 1.061 93 V CA 1.459 63.866 62.300 0.177 0.000 1.064 93 V CB -1.383 30.539 31.823 0.164 0.000 0.670 93 V HN 0.634 nan 8.190 nan 0.000 0.461 94 A N 0.033 122.924 122.820 0.117 0.000 1.968 94 A HA 0.032 4.354 4.320 0.004 0.000 0.217 94 A C 2.380 180.066 177.584 0.170 0.000 1.169 94 A CA 1.520 53.628 52.037 0.117 0.000 0.638 94 A CB -0.547 18.459 19.000 0.011 0.000 0.812 94 A HN 0.547 nan 8.150 nan 0.000 0.446 95 A N -1.164 121.736 122.820 0.134 0.000 2.070 95 A HA -0.121 4.201 4.320 0.004 0.000 0.220 95 A C 2.174 179.857 177.584 0.166 0.000 1.159 95 A CA 1.533 53.641 52.037 0.119 0.000 0.656 95 A CB -1.050 18.004 19.000 0.090 0.000 0.800 95 A HN 0.580 nan 8.150 nan 0.000 0.453 96 C N -2.266 117.177 119.300 0.238 0.000 2.489 96 C HA -0.008 4.454 4.460 0.004 0.000 0.279 96 C C 2.369 177.484 174.990 0.208 0.000 1.266 96 C CA 0.780 59.958 59.018 0.266 0.000 1.707 96 C CB -1.467 26.426 27.740 0.255 0.000 2.059 96 C HN 0.703 nan 8.230 nan 0.000 0.481 97 Y N 1.409 121.794 120.300 0.142 0.000 2.034 97 Y HA -0.232 4.321 4.550 0.004 0.000 0.269 97 Y C 2.792 178.756 175.900 0.106 0.000 1.125 97 Y CA 2.251 60.420 58.100 0.115 0.000 1.097 97 Y CB -1.453 37.046 38.460 0.065 0.000 0.978 97 Y HN 0.219 nan 8.280 nan 0.000 0.480 98 T N -0.834 113.871 114.554 0.252 0.000 2.582 98 T HA -0.419 3.934 4.350 0.004 0.000 0.246 98 T C 1.693 176.465 174.700 0.119 0.000 1.236 98 T CA 2.398 64.579 62.100 0.135 0.000 1.125 98 T CB -0.866 68.052 68.868 0.085 0.000 0.837 98 T HN 0.467 nan 8.240 nan 0.000 0.458 99 H N -1.098 117.936 119.070 -0.060 0.000 2.363 99 H HA -0.011 4.546 4.556 0.002 0.000 0.301 99 H C 1.585 176.775 175.328 -0.229 0.000 1.074 99 H CA 1.269 57.166 56.048 -0.253 0.000 1.354 99 H CB -0.148 29.297 29.762 -0.529 0.000 1.397 99 H HN 0.491 nan 8.280 nan 0.000 0.516 100 W N -1.129 120.174 121.300 0.004 0.000 2.725 100 W HA 0.367 5.027 4.660 0.000 0.000 0.336 100 W C 1.215 177.676 176.519 -0.097 0.000 1.012 100 W CA 0.831 58.100 57.345 -0.127 0.000 1.566 100 W CB 0.366 29.697 29.460 -0.215 0.000 1.068 100 W HN 0.500 nan 8.180 nan 0.000 0.546 101 G N 1.736 110.606 108.800 0.116 0.000 2.234 101 G HA2 -0.252 3.710 3.960 0.004 0.000 0.235 101 G HA3 -0.252 3.710 3.960 0.004 0.000 0.235 101 G C 0.286 175.106 174.900 -0.133 0.000 0.997 101 G CA 0.304 45.436 45.100 0.053 0.000 0.623 101 G HN 0.268 nan 8.290 nan 0.000 0.514 102 R N -1.798 118.474 120.500 -0.381 0.000 2.734 102 R HA 0.713 5.055 4.340 0.004 0.000 0.271 102 R C -1.421 174.451 176.300 -0.713 0.000 1.021 102 R CA -0.398 55.316 56.100 -0.644 0.000 0.893 102 R CB 1.237 31.406 30.300 -0.218 0.000 1.244 102 R HN 0.725 nan 8.270 nan 0.000 0.464 103 C N 1.835 120.804 119.300 -0.552 0.000 2.679 103 C HA 0.385 4.847 4.460 0.004 0.000 0.354 103 C C -0.071 175.046 174.990 0.212 0.000 1.067 103 C CA -0.418 58.560 59.018 -0.067 0.000 1.317 103 C CB 0.652 28.452 27.740 0.100 0.000 1.843 103 C HN 0.963 nan 8.230 nan 0.000 0.459 104 D N 2.398 122.951 120.400 0.256 0.000 2.327 104 D HA 0.115 4.758 4.640 0.004 0.000 0.205 104 D C 0.226 176.822 176.300 0.494 0.000 0.989 104 D CA 0.846 55.056 54.000 0.350 0.000 0.873 104 D CB 0.944 41.792 40.800 0.080 0.000 0.955 104 D HN 0.382 nan 8.370 nan 0.000 0.515 105 V N 1.862 121.986 119.914 0.351 0.000 2.623 105 V HA 0.282 4.404 4.120 0.004 0.000 0.304 105 V C -1.007 175.096 176.094 0.014 0.000 1.054 105 V CA -0.861 61.508 62.300 0.115 0.000 0.882 105 V CB 2.745 34.513 31.823 -0.092 0.000 1.002 105 V HN -0.042 nan 8.190 nan 0.000 0.424 106 L N 6.549 127.659 121.223 -0.188 0.000 2.333 106 L HA 0.761 5.103 4.340 0.004 0.000 0.280 106 L C -0.770 176.006 176.870 -0.157 0.000 1.004 106 L CA -0.074 54.649 54.840 -0.194 0.000 0.820 106 L CB 1.874 43.693 42.059 -0.401 0.000 1.247 106 L HN 0.430 nan 8.230 nan 0.000 0.416 107 V N 5.212 125.070 119.914 -0.094 0.000 2.334 107 V HA 0.430 4.552 4.120 0.004 0.000 0.281 107 V C -0.299 175.763 176.094 -0.054 0.000 1.016 107 V CA -0.702 61.553 62.300 -0.075 0.000 0.832 107 V CB 1.112 32.902 31.823 -0.056 0.000 0.999 107 V HN 0.719 nan 8.190 nan 0.000 0.439 108 N N 4.581 123.243 118.700 -0.063 0.000 2.469 108 N HA 0.249 4.991 4.740 0.004 0.000 0.239 108 N C -0.282 175.211 175.510 -0.028 0.000 1.053 108 N CA -0.003 53.015 53.050 -0.053 0.000 0.937 108 N CB 0.835 39.281 38.487 -0.068 0.000 1.163 108 N HN 0.667 nan 8.380 nan 0.000 0.509 109 N N 0.340 119.038 118.700 -0.004 0.000 2.514 109 N HA 0.165 4.907 4.740 0.004 0.000 0.277 109 N C 1.040 176.559 175.510 0.015 0.000 1.126 109 N CA -0.394 52.667 53.050 0.017 0.000 0.978 109 N CB 1.241 39.757 38.487 0.048 0.000 1.106 109 N HN 0.469 nan 8.380 nan 0.000 0.461 110 A N 1.670 124.498 122.820 0.013 0.000 2.067 110 A HA 0.037 4.360 4.320 0.004 0.000 0.219 110 A C 0.552 178.153 177.584 0.029 0.000 1.158 110 A CA 1.143 53.181 52.037 0.002 0.000 0.661 110 A CB 0.138 19.134 19.000 -0.005 0.000 0.801 110 A HN 0.531 nan 8.150 nan 0.000 0.452 134 E N 0.716 120.921 120.200 0.009 0.000 2.216 134 E HA -0.007 4.345 4.350 0.004 0.000 0.192 134 E C 1.352 177.960 176.600 0.012 0.000 0.988 134 E CA 1.312 57.717 56.400 0.009 0.000 0.834 134 E CB 0.160 29.865 29.700 0.008 0.000 0.772 134 E HN 0.560 nan 8.360 nan 0.000 0.479 135 A N 0.617 123.446 122.820 0.015 0.000 1.873 135 A HA -0.144 4.179 4.320 0.004 0.000 0.215 135 A C 2.047 179.645 177.584 0.022 0.000 1.186 135 A CA 1.332 53.380 52.037 0.018 0.000 0.616 135 A CB -0.420 18.591 19.000 0.019 0.000 0.823 135 A HN 0.262 nan 8.150 nan 0.000 0.442 136 M N -0.194 119.419 119.600 0.022 0.000 2.144 136 M HA -0.144 4.338 4.480 0.004 0.000 0.260 136 M C 1.844 178.160 176.300 0.026 0.000 1.067 136 M CA 1.362 56.678 55.300 0.026 0.000 1.095 136 M CB -0.359 32.255 32.600 0.024 0.000 1.365 136 M HN 0.333 nan 8.290 nan 0.000 0.406 137 E N -0.584 119.627 120.200 0.019 0.000 2.076 137 E HA 0.020 4.372 4.350 0.004 0.000 0.190 137 E C 2.191 178.801 176.600 0.015 0.000 0.979 137 E CA 1.411 57.819 56.400 0.013 0.000 0.807 137 E CB -0.544 29.159 29.700 0.005 0.000 0.761 137 E HN 0.495 nan 8.360 nan 0.000 0.454 138 A N 1.138 123.969 122.820 0.019 0.000 1.968 138 A HA 0.021 4.343 4.320 0.004 0.000 0.217 138 A C 2.318 179.924 177.584 0.036 0.000 1.169 138 A CA 1.693 53.744 52.037 0.023 0.000 0.638 138 A CB -0.349 18.664 19.000 0.021 0.000 0.812 138 A HN 0.234 nan 8.150 nan 0.000 0.446 139 A N -0.191 122.652 122.820 0.038 0.000 1.929 139 A HA 0.291 4.613 4.320 0.004 0.000 0.216 139 A C 2.426 180.047 177.584 0.061 0.000 1.176 139 A CA 1.594 53.661 52.037 0.049 0.000 0.628 139 A CB -0.830 18.197 19.000 0.045 0.000 0.816 139 A HN 0.954 nan 8.150 nan 0.000 0.444 140 A N -0.090 122.763 122.820 0.056 0.000 1.969 140 A HA 0.208 4.530 4.320 0.004 0.000 0.218 140 A C 2.409 180.047 177.584 0.090 0.000 1.169 140 A CA 1.843 53.922 52.037 0.070 0.000 0.635 140 A CB -0.778 18.253 19.000 0.051 0.000 0.810 140 A HN 0.910 nan 8.150 nan 0.000 0.445 141 A N 0.183 123.042 122.820 0.064 0.000 1.855 141 A HA -0.148 4.174 4.320 0.004 0.000 0.215 141 A C 1.812 179.482 177.584 0.144 0.000 1.191 141 A CA 1.713 53.798 52.037 0.081 0.000 0.613 141 A CB -0.564 18.457 19.000 0.035 0.000 0.829 141 A HN 0.434 nan 8.150 nan 0.000 0.442 142 D N -0.270 120.189 120.400 0.099 0.000 2.104 142 D HA -0.154 4.488 4.640 0.004 0.000 0.194 142 D C 1.863 178.220 176.300 0.096 0.000 0.994 142 D CA 1.302 55.355 54.000 0.089 0.000 0.830 142 D CB -0.504 40.334 40.800 0.064 0.000 0.959 142 D HN 0.262 nan 8.370 nan 0.000 0.452 143 L N 0.403 121.686 121.223 0.100 0.000 1.971 143 L HA -0.178 4.164 4.340 0.004 0.000 0.215 143 L C 2.279 179.201 176.870 0.086 0.000 1.072 143 L CA 1.469 56.362 54.840 0.088 0.000 0.758 143 L CB -1.120 40.998 42.059 0.098 0.000 0.889 143 L HN 0.020 nan 8.230 nan 0.000 0.433 144 F N 0.117 120.067 119.950 0.001 0.000 2.063 144 F HA -0.262 4.267 4.527 0.004 0.000 0.298 144 F C 2.125 177.909 175.800 -0.027 0.000 1.105 144 F CA 2.263 60.251 58.000 -0.019 0.000 1.215 144 F CB -0.924 38.062 39.000 -0.023 0.000 0.972 144 F HN 0.145 nan 8.300 nan 0.000 0.483 145 G N -1.316 107.515 108.800 0.051 0.000 2.448 145 G HA2 -0.216 3.747 3.960 0.004 0.000 0.218 145 G HA3 -0.216 3.747 3.960 0.004 0.000 0.218 145 G C 1.683 176.510 174.900 -0.120 0.000 1.135 145 G CA 0.855 45.913 45.100 -0.069 0.000 0.784 145 G HN 0.542 nan 8.290 nan 0.000 0.543 146 S N 1.177 116.843 115.700 -0.057 0.000 2.355 146 S HA -0.129 4.343 4.470 0.004 0.000 0.222 146 S C 2.066 176.617 174.600 -0.083 0.000 1.031 146 S CA 1.592 59.772 58.200 -0.033 0.000 0.993 146 S CB -0.666 62.532 63.200 -0.003 0.000 0.859 146 S HN 0.534 nan 8.310 nan 0.000 0.453 147 N N 1.387 120.009 118.700 -0.130 0.000 2.348 147 N HA 0.003 4.745 4.740 0.004 0.000 0.185 147 N C 1.791 177.171 175.510 -0.217 0.000 1.019 147 N CA 1.009 53.965 53.050 -0.157 0.000 0.880 147 N CB -0.250 38.145 38.487 -0.153 0.000 0.965 147 N HN 0.616 nan 8.380 nan 0.000 0.437 148 A N 0.521 123.150 122.820 -0.319 0.000 1.887 148 A HA 0.092 4.414 4.320 0.004 0.000 0.210 148 A C 2.053 179.506 177.584 -0.218 0.000 1.221 148 A CA 0.544 52.383 52.037 -0.329 0.000 0.635 148 A CB -0.005 18.685 19.000 -0.516 0.000 0.881 148 A HN 0.022 nan 8.150 nan 0.000 0.456 149 M N 0.121 119.595 119.600 -0.209 0.000 2.156 149 M HA 0.033 4.516 4.480 0.004 0.000 0.264 149 M C 2.499 178.779 176.300 -0.033 0.000 1.067 149 M CA 1.452 56.626 55.300 -0.210 0.000 1.131 149 M CB -1.633 30.878 32.600 -0.147 0.000 1.368 149 M HN 0.456 nan 8.290 nan 0.000 0.416 150 A N 1.157 124.014 122.820 0.062 0.000 1.873 150 A HA -0.138 4.185 4.320 0.004 0.000 0.218 150 A C -0.243 177.387 177.584 0.076 0.000 1.193 150 A CA 1.769 53.884 52.037 0.129 0.000 0.629 150 A CB -2.162 16.860 19.000 0.037 0.000 0.826 150 A HN 0.321 nan 8.150 nan 0.000 0.447 151 P HA -0.171 nan 4.420 nan 0.000 0.216 151 P C 1.458 178.755 177.300 -0.005 0.000 1.150 151 P CA 1.296 64.383 63.100 -0.021 0.000 0.837 151 P CB -0.175 31.493 31.700 -0.053 0.000 0.786 152 Y N -0.361 119.838 120.300 -0.167 0.000 2.114 152 Y HA -0.217 4.336 4.550 0.004 0.000 0.284 152 Y C 1.979 177.810 175.900 -0.114 0.000 1.143 152 Y CA 1.587 59.550 58.100 -0.227 0.000 1.135 152 Y CB -1.123 37.080 38.460 -0.429 0.000 0.980 152 Y HN -0.208 nan 8.280 nan 0.000 0.499 153 F N 0.204 120.153 119.950 -0.001 0.000 2.134 153 F HA -0.218 4.311 4.527 0.003 0.000 0.299 153 F C 2.324 178.118 175.800 -0.009 0.000 1.097 153 F CA 1.394 59.397 58.000 0.005 0.000 1.264 153 F CB -1.225 37.884 39.000 0.182 0.000 1.001 153 F HN 0.075 nan 8.300 nan 0.000 0.479 154 L N -0.541 120.793 121.223 0.186 0.000 2.042 154 L HA -0.254 4.088 4.340 0.004 0.000 0.210 154 L C 2.404 179.311 176.870 0.062 0.000 1.076 154 L CA 1.359 56.254 54.840 0.091 0.000 0.749 154 L CB -0.667 41.406 42.059 0.024 0.000 0.893 154 L HN 0.125 nan 8.230 nan 0.000 0.432 155 I N -0.611 119.944 120.570 -0.025 0.000 2.286 155 I HA -0.273 3.899 4.170 0.004 0.000 0.245 155 I C 2.672 178.788 176.117 -0.000 0.000 1.104 155 I CA 1.100 62.367 61.300 -0.054 0.000 1.397 155 I CB -0.220 37.709 38.000 -0.119 0.000 1.072 155 I HN 0.188 nan 8.210 nan 0.000 0.417 156 K N 0.948 121.289 120.400 -0.097 0.000 2.044 156 K HA -0.242 4.080 4.320 0.004 0.000 0.210 156 K C 2.151 178.829 176.600 0.130 0.000 1.049 156 K CA 1.768 58.038 56.287 -0.028 0.000 0.927 156 K CB -0.115 32.351 32.500 -0.056 0.000 0.713 156 K HN 0.337 nan 8.250 nan 0.000 0.443 157 A N 0.680 123.597 122.820 0.162 0.000 1.854 157 A HA -0.139 4.183 4.320 0.004 0.000 0.214 157 A C 1.961 179.638 177.584 0.154 0.000 1.192 157 A CA 1.178 53.294 52.037 0.132 0.000 0.611 157 A CB -0.901 18.131 19.000 0.053 0.000 0.832 157 A HN 0.457 nan 8.150 nan 0.000 0.442 158 F N 1.127 121.094 119.950 0.029 0.000 2.063 158 F HA -0.349 4.180 4.527 0.003 0.000 0.297 158 F C 2.487 178.276 175.800 -0.018 0.000 1.099 158 F CA 2.248 60.270 58.000 0.037 0.000 1.220 158 F CB -0.281 38.734 39.000 0.025 0.000 0.972 158 F HN 0.255 nan 8.300 nan 0.000 0.487 159 A N -1.325 121.617 122.820 0.204 0.000 1.968 159 A HA -0.202 4.120 4.320 0.004 0.000 0.217 159 A C 2.221 179.780 177.584 -0.041 0.000 1.169 159 A CA 1.542 53.609 52.037 0.050 0.000 0.638 159 A CB -1.247 17.819 19.000 0.110 0.000 0.812 159 A HN 0.686 nan 8.150 nan 0.000 0.446 160 H N -0.478 118.552 119.070 -0.067 0.000 2.357 160 H HA -0.057 4.501 4.556 0.003 0.000 0.301 160 H C 2.183 177.414 175.328 -0.162 0.000 1.082 160 H CA 1.354 57.352 56.048 -0.083 0.000 1.342 160 H CB 0.155 29.898 29.762 -0.032 0.000 1.389 160 H HN 0.241 nan 8.280 nan 0.000 0.511 161 R N 0.378 120.793 120.500 -0.142 0.000 2.073 161 R HA -0.095 4.247 4.340 0.004 0.000 0.234 161 R C 2.573 178.689 176.300 -0.307 0.000 1.134 161 R CA 0.767 56.662 56.100 -0.341 0.000 0.952 161 R CB -1.070 28.870 30.300 -0.600 0.000 0.850 161 R HN 0.203 nan 8.270 nan 0.000 0.433 162 V N 1.509 121.207 119.914 -0.361 0.000 2.252 162 V HA -0.295 3.827 4.120 0.004 0.000 0.249 162 V C 2.552 178.492 176.094 -0.257 0.000 1.056 162 V CA 2.176 64.234 62.300 -0.404 0.000 1.022 162 V CB -1.003 30.377 31.823 -0.738 0.000 0.641 162 V HN 0.376 nan 8.190 nan 0.000 0.445 163 A N -0.426 122.241 122.820 -0.255 0.000 1.940 163 A HA -0.257 4.065 4.320 0.004 0.000 0.219 163 A C 1.923 179.380 177.584 -0.212 0.000 1.176 163 A CA 1.990 53.892 52.037 -0.224 0.000 0.631 163 A CB -0.607 18.237 19.000 -0.260 0.000 0.814 163 A HN 0.579 nan 8.150 nan 0.000 0.446 164 D N -0.117 120.137 120.400 -0.244 0.000 2.310 164 D HA -0.015 4.627 4.640 0.004 0.000 0.212 164 D C 0.265 176.505 176.300 -0.100 0.000 0.965 164 D CA 0.773 54.669 54.000 -0.174 0.000 0.879 164 D CB -0.367 40.330 40.800 -0.172 0.000 0.921 164 D HN 0.306 nan 8.370 nan 0.000 0.510 165 T N 3.444 117.949 114.554 -0.081 0.000 2.851 165 T HA 0.201 4.553 4.350 0.004 0.000 0.298 165 T C -2.292 172.400 174.700 -0.012 0.000 0.977 165 T CA -1.255 60.837 62.100 -0.014 0.000 1.126 165 T CB 1.513 70.408 68.868 0.044 0.000 0.916 165 T HN 0.007 nan 8.240 nan 0.000 0.529 166 P HA 0.144 nan 4.420 nan 0.000 0.268 166 P C 0.792 178.098 177.300 0.010 0.000 1.205 166 P CA -0.176 62.923 63.100 -0.001 0.000 0.771 166 P CB 0.481 32.183 31.700 0.004 0.000 0.858 167 A N 4.575 127.398 122.820 0.005 0.000 1.893 167 A HA -0.272 4.050 4.320 0.004 0.000 0.222 167 A C 1.747 179.345 177.584 0.023 0.000 1.309 167 A CA 2.422 54.467 52.037 0.013 0.000 0.681 167 A CB -1.444 17.560 19.000 0.007 0.000 0.842 167 A HN 0.709 nan 8.150 nan 0.000 0.468 168 E N -0.318 119.892 120.200 0.016 0.000 2.516 168 E HA -0.138 4.214 4.350 0.004 0.000 0.199 168 E C 1.266 177.876 176.600 0.017 0.000 1.069 168 E CA 1.321 57.730 56.400 0.014 0.000 0.876 168 E CB -0.165 29.540 29.700 0.008 0.000 0.843 168 E HN 0.756 nan 8.360 nan 0.000 0.530 169 Q N 0.214 120.031 119.800 0.028 0.000 2.189 169 Q HA 0.230 4.572 4.340 0.004 0.000 0.223 169 Q C 0.007 176.040 176.000 0.054 0.000 0.828 169 Q CA -0.192 55.631 55.803 0.033 0.000 0.967 169 Q CB 0.646 29.405 28.738 0.035 0.000 1.139 169 Q HN 0.075 nan 8.270 nan 0.000 0.497 170 R N -0.754 119.793 120.500 0.079 0.000 2.707 170 R HA 0.395 4.737 4.340 0.004 0.000 0.270 170 R C 0.526 176.849 176.300 0.039 0.000 1.083 170 R CA 0.312 56.507 56.100 0.158 0.000 1.182 170 R CB 0.369 30.818 30.300 0.248 0.000 1.084 170 R HN 0.150 nan 8.270 nan 0.000 0.528 171 G N -0.782 107.960 108.800 -0.098 0.000 2.651 171 G HA2 0.095 4.057 3.960 0.004 0.000 0.260 171 G HA3 0.095 4.057 3.960 0.004 0.000 0.260 171 G C 0.636 175.291 174.900 -0.408 0.000 1.216 171 G CA -0.264 44.615 45.100 -0.369 0.000 0.913 171 G HN 0.683 nan 8.290 nan 0.000 0.535 172 T N -3.064 111.290 114.554 -0.333 0.000 3.040 172 T HA 0.153 4.505 4.350 0.004 0.000 0.250 172 T C 0.666 175.234 174.700 -0.220 0.000 1.058 172 T CA 0.107 62.080 62.100 -0.212 0.000 0.988 172 T CB 0.126 68.907 68.868 -0.145 0.000 0.993 172 T HN 0.433 nan 8.240 nan 0.000 0.519 173 N N 0.541 119.046 118.700 -0.324 0.000 2.732 173 N HA 0.216 4.958 4.740 0.004 0.000 0.235 173 N C -1.922 173.499 175.510 -0.148 0.000 1.466 173 N CA -0.597 52.334 53.050 -0.199 0.000 0.751 173 N CB 0.035 38.435 38.487 -0.144 0.000 1.317 173 N HN 0.173 nan 8.380 nan 0.000 0.525 174 Y N 0.867 121.201 120.300 0.056 0.000 2.436 174 Y HA 0.361 4.914 4.550 0.004 0.000 0.336 174 Y C 0.943 176.907 175.900 0.107 0.000 1.049 174 Y CA -0.179 58.016 58.100 0.159 0.000 1.294 174 Y CB 0.873 39.460 38.460 0.211 0.000 1.179 174 Y HN 0.371 nan 8.280 nan 0.000 0.520 175 S N 3.990 119.824 115.700 0.224 0.000 2.540 175 S HA 0.802 5.274 4.470 0.004 0.000 0.275 175 S C -1.206 173.348 174.600 -0.078 0.000 1.123 175 S CA -0.855 57.374 58.200 0.048 0.000 0.907 175 S CB 1.213 64.403 63.200 -0.016 0.000 1.081 175 S HN 0.514 nan 8.310 nan 0.000 0.476 176 I N 2.384 122.870 120.570 -0.139 0.000 2.465 176 I HA 0.546 4.718 4.170 0.004 0.000 0.291 176 I C -1.116 174.920 176.117 -0.136 0.000 1.014 176 I CA -1.097 60.070 61.300 -0.222 0.000 1.093 176 I CB 2.237 40.055 38.000 -0.304 0.000 1.267 176 I HN 0.491 nan 8.210 nan 0.000 0.431 177 V N 5.714 125.552 119.914 -0.126 0.000 2.407 177 V HA 0.331 4.453 4.120 0.004 0.000 0.291 177 V C -0.494 175.557 176.094 -0.072 0.000 1.018 177 V CA -0.821 61.431 62.300 -0.080 0.000 0.842 177 V CB 1.637 33.421 31.823 -0.064 0.000 0.996 177 V HN 0.618 nan 8.190 nan 0.000 0.426 178 N N 5.756 124.421 118.700 -0.059 0.000 2.420 178 N HA 0.385 5.127 4.740 0.004 0.000 0.249 178 N C -0.352 175.137 175.510 -0.036 0.000 1.033 178 N CA -0.516 52.502 53.050 -0.054 0.000 0.944 178 N CB 1.343 39.795 38.487 -0.058 0.000 1.113 178 N HN 0.435 nan 8.380 nan 0.000 0.502 179 M N 1.697 121.280 119.600 -0.028 0.000 2.217 179 M HA 0.232 4.714 4.480 0.004 0.000 0.354 179 M C -0.007 176.285 176.300 -0.014 0.000 1.225 179 M CA -0.503 54.790 55.300 -0.011 0.000 1.137 179 M CB 0.520 33.121 32.600 0.001 0.000 1.576 179 M HN 0.070 nan 8.290 nan 0.000 0.461 180 V N 3.679 123.591 119.914 -0.002 0.000 2.513 180 V HA 0.415 4.537 4.120 0.004 0.000 0.299 180 V C -0.257 175.865 176.094 0.047 0.000 1.035 180 V CA -1.045 61.254 62.300 -0.003 0.000 0.889 180 V CB 2.089 33.901 31.823 -0.018 0.000 0.988 180 V HN 0.724 nan 8.190 nan 0.000 0.440 181 D N 2.323 122.770 120.400 0.079 0.000 2.268 181 D HA 0.624 5.266 4.640 0.004 0.000 0.249 181 D C 0.255 176.691 176.300 0.226 0.000 1.008 181 D CA -0.293 53.782 54.000 0.125 0.000 0.939 181 D CB 1.991 42.859 40.800 0.113 0.000 1.170 181 D HN 0.697 nan 8.370 nan 0.000 0.468 182 A N 0.941 123.861 122.820 0.167 0.000 2.466 182 A HA 0.039 4.362 4.320 0.004 0.000 0.238 182 A C 1.370 179.010 177.584 0.092 0.000 1.074 182 A CA -0.249 51.871 52.037 0.138 0.000 0.774 182 A CB 0.218 19.254 19.000 0.059 0.000 1.015 182 A HN 0.785 nan 8.150 nan 0.000 0.498 183 M N 1.290 120.777 119.600 -0.188 0.000 2.149 183 M HA -0.134 4.348 4.480 0.004 0.000 0.261 183 M C 1.971 178.186 176.300 -0.142 0.000 1.064 183 M CA 2.358 57.367 55.300 -0.485 0.000 1.102 183 M CB -0.235 31.915 32.600 -0.750 0.000 1.369 183 M HN 0.906 nan 8.290 nan 0.000 0.408 184 T N -0.505 114.001 114.554 -0.080 0.000 2.962 184 T HA -0.071 4.281 4.350 0.004 0.000 0.270 184 T C 1.531 176.236 174.700 0.008 0.000 1.088 184 T CA 1.672 63.754 62.100 -0.030 0.000 1.127 184 T CB -0.236 68.617 68.868 -0.025 0.000 0.883 184 T HN 0.670 nan 8.240 nan 0.000 0.493 185 S N -0.885 114.834 115.700 0.033 0.000 2.556 185 S HA 0.268 4.740 4.470 0.004 0.000 0.216 185 S C 0.697 175.338 174.600 0.068 0.000 0.970 185 S CA -0.419 57.811 58.200 0.050 0.000 0.912 185 S CB 0.056 63.290 63.200 0.056 0.000 0.790 185 S HN 0.504 nan 8.310 nan 0.000 0.504 186 Q N 1.661 121.510 119.800 0.082 0.000 2.932 186 Q HA 0.385 4.727 4.340 0.004 0.000 0.248 186 Q C -2.190 173.861 176.000 0.084 0.000 0.982 186 Q CA -1.913 53.948 55.803 0.096 0.000 0.730 186 Q CB 1.629 30.450 28.738 0.138 0.000 1.249 186 Q HN 0.195 nan 8.270 nan 0.000 0.476 187 P HA -0.103 nan 4.420 nan 0.000 0.226 187 P C 0.644 177.975 177.300 0.052 0.000 1.153 187 P CA 0.424 63.551 63.100 0.045 0.000 0.777 187 P CB 0.401 32.121 31.700 0.034 0.000 0.794 188 L N -1.491 119.771 121.223 0.064 0.000 2.622 188 L HA 0.018 4.360 4.340 0.004 0.000 0.233 188 L C 0.747 177.663 176.870 0.076 0.000 1.156 188 L CA 0.890 55.769 54.840 0.065 0.000 0.866 188 L CB -1.482 40.616 42.059 0.066 0.000 0.980 188 L HN -0.065 nan 8.230 nan 0.000 0.448 189 L N -1.246 120.034 121.223 0.094 0.000 2.341 189 L HA 0.585 4.927 4.340 0.004 0.000 0.278 189 L C 0.896 177.829 176.870 0.105 0.000 1.005 189 L CA -0.191 54.720 54.840 0.119 0.000 0.818 189 L CB 1.187 43.361 42.059 0.191 0.000 1.259 189 L HN -0.008 nan 8.230 nan 0.000 0.418 190 G N 0.464 109.320 108.800 0.093 0.000 2.636 190 G HA2 0.031 3.993 3.960 0.004 0.000 0.246 190 G HA3 0.031 3.993 3.960 0.004 0.000 0.246 190 G C 0.493 175.483 174.900 0.149 0.000 1.216 190 G CA -0.027 45.133 45.100 0.100 0.000 0.854 190 G HN 0.669 nan 8.290 nan 0.000 0.572 191 Y N 0.638 120.956 120.300 0.030 0.000 2.069 191 Y HA -0.256 4.296 4.550 0.003 0.000 0.278 191 Y C 3.018 178.988 175.900 0.118 0.000 1.175 191 Y CA 2.797 60.922 58.100 0.043 0.000 1.134 191 Y CB -0.697 37.769 38.460 0.010 0.000 0.965 191 Y HN 0.467 nan 8.280 nan 0.000 0.498 192 T N 1.161 115.675 114.554 -0.067 0.000 2.684 192 T HA -0.250 4.102 4.350 0.004 0.000 0.267 192 T C 2.023 176.653 174.700 -0.118 0.000 1.036 192 T CA 2.050 64.044 62.100 -0.176 0.000 1.148 192 T CB -0.662 68.168 68.868 -0.063 0.000 0.863 192 T HN 0.506 nan 8.240 nan 0.000 0.436 193 I N -0.164 120.390 120.570 -0.027 0.000 2.546 193 I HA -0.109 4.063 4.170 0.004 0.000 0.255 193 I C 2.156 178.330 176.117 0.095 0.000 1.163 193 I CA 0.967 62.259 61.300 -0.014 0.000 1.457 193 I CB -0.107 37.888 38.000 -0.008 0.000 1.092 193 I HN 0.276 nan 8.210 nan 0.000 0.434 194 Y N 1.248 121.537 120.300 -0.019 0.000 2.114 194 Y HA -0.317 4.235 4.550 0.003 0.000 0.284 194 Y C 2.494 178.371 175.900 -0.038 0.000 1.143 194 Y CA 2.511 60.613 58.100 0.004 0.000 1.135 194 Y CB -0.659 37.808 38.460 0.011 0.000 0.980 194 Y HN 0.090 nan 8.280 nan 0.000 0.499 195 T N 1.450 115.998 114.554 -0.011 0.000 2.684 195 T HA -0.274 4.078 4.350 0.004 0.000 0.267 195 T C 1.932 176.566 174.700 -0.111 0.000 1.036 195 T CA 2.080 64.103 62.100 -0.129 0.000 1.148 195 T CB -0.410 68.287 68.868 -0.285 0.000 0.863 195 T HN 0.380 nan 8.240 nan 0.000 0.436 196 M N 1.040 120.604 119.600 -0.059 0.000 2.088 196 M HA -0.209 4.273 4.480 0.004 0.000 0.256 196 M C 2.835 179.230 176.300 0.158 0.000 1.071 196 M CA 2.108 57.435 55.300 0.046 0.000 1.097 196 M CB -0.637 31.961 32.600 -0.003 0.000 1.315 196 M HN 0.353 nan 8.290 nan 0.000 0.406 197 A N 0.031 122.945 122.820 0.156 0.000 1.873 197 A HA -0.204 4.118 4.320 0.004 0.000 0.215 197 A C 2.126 179.595 177.584 -0.190 0.000 1.186 197 A CA 2.026 54.047 52.037 -0.027 0.000 0.616 197 A CB -0.706 18.251 19.000 -0.071 0.000 0.823 197 A HN 0.480 nan 8.150 nan 0.000 0.442 198 K N -0.569 119.651 120.400 -0.301 0.000 2.074 198 K HA -0.151 4.171 4.320 0.004 0.000 0.209 198 K C 1.986 178.507 176.600 -0.132 0.000 1.048 198 K CA 1.625 57.757 56.287 -0.259 0.000 0.926 198 K CB -0.562 31.756 32.500 -0.302 0.000 0.713 198 K HN 0.395 nan 8.250 nan 0.000 0.444 199 G N 0.253 108.999 108.800 -0.091 0.000 2.421 199 G HA2 -0.266 3.696 3.960 0.004 0.000 0.216 199 G HA3 -0.266 3.696 3.960 0.004 0.000 0.216 199 G C 1.587 176.455 174.900 -0.053 0.000 1.171 199 G CA 0.927 45.996 45.100 -0.052 0.000 0.775 199 G HN 0.451 nan 8.290 nan 0.000 0.543 200 A N 0.404 123.190 122.820 -0.056 0.000 1.892 200 A HA -0.028 4.294 4.320 0.004 0.000 0.218 200 A C 2.345 179.863 177.584 -0.111 0.000 1.188 200 A CA 1.628 53.609 52.037 -0.093 0.000 0.631 200 A CB -0.461 18.441 19.000 -0.163 0.000 0.822 200 A HN 0.316 nan 8.150 nan 0.000 0.447 201 L N -0.344 120.805 121.223 -0.124 0.000 2.141 201 L HA -0.073 4.269 4.340 0.004 0.000 0.209 201 L C 2.262 179.090 176.870 -0.071 0.000 1.094 201 L CA 1.914 56.690 54.840 -0.105 0.000 0.763 201 L CB -1.186 40.801 42.059 -0.121 0.000 0.908 201 L HN 0.510 nan 8.230 nan 0.000 0.437 202 E N -1.201 118.962 120.200 -0.061 0.000 2.107 202 E HA -0.111 4.241 4.350 0.004 0.000 0.191 202 E C 2.144 178.725 176.600 -0.032 0.000 0.982 202 E CA 0.842 57.218 56.400 -0.039 0.000 0.809 202 E CB -0.316 29.367 29.700 -0.029 0.000 0.756 202 E HN 0.526 nan 8.360 nan 0.000 0.459 203 G N 1.666 110.444 108.800 -0.038 0.000 2.514 203 G HA2 -0.298 3.664 3.960 0.004 0.000 0.217 203 G HA3 -0.298 3.664 3.960 0.004 0.000 0.217 203 G C 1.534 176.418 174.900 -0.026 0.000 1.198 203 G CA 0.967 46.048 45.100 -0.032 0.000 0.780 203 G HN 0.213 nan 8.290 nan 0.000 0.565 204 L N 0.960 122.163 121.223 -0.033 0.000 2.013 204 L HA -0.095 4.248 4.340 0.004 0.000 0.212 204 L C 2.846 179.711 176.870 -0.009 0.000 1.073 204 L CA 2.925 57.759 54.840 -0.009 0.000 0.753 204 L CB -1.151 40.901 42.059 -0.011 0.000 0.890 204 L HN 0.229 nan 8.230 nan 0.000 0.432 205 T N 0.403 114.944 114.554 -0.022 0.000 2.674 205 T HA -0.219 4.133 4.350 0.004 0.000 0.265 205 T C 1.891 176.585 174.700 -0.009 0.000 1.039 205 T CA 1.836 63.924 62.100 -0.020 0.000 1.150 205 T CB -0.306 68.549 68.868 -0.021 0.000 0.864 205 T HN 0.553 nan 8.240 nan 0.000 0.427 206 R N 0.716 121.212 120.500 -0.006 0.000 2.073 206 R HA 0.038 4.380 4.340 0.004 0.000 0.229 206 R C 2.600 178.903 176.300 0.005 0.000 1.120 206 R CA 1.741 57.842 56.100 0.001 0.000 0.967 206 R CB -0.791 29.509 30.300 0.001 0.000 0.862 206 R HN 0.195 nan 8.270 nan 0.000 0.436 207 S N 0.380 116.083 115.700 0.005 0.000 2.353 207 S HA -0.123 4.349 4.470 0.004 0.000 0.222 207 S C 2.039 176.650 174.600 0.018 0.000 1.035 207 S CA 1.492 59.699 58.200 0.012 0.000 1.025 207 S CB -0.296 62.912 63.200 0.014 0.000 0.902 207 S HN 0.614 nan 8.310 nan 0.000 0.440 208 A N 0.932 123.762 122.820 0.016 0.000 1.968 208 A HA 0.293 4.615 4.320 0.004 0.000 0.217 208 A C 2.338 179.928 177.584 0.010 0.000 1.169 208 A CA 1.598 53.643 52.037 0.013 0.000 0.638 208 A CB -1.118 17.883 19.000 0.000 0.000 0.812 208 A HN 0.620 nan 8.150 nan 0.000 0.446 209 A N -0.198 122.626 122.820 0.007 0.000 1.873 209 A HA -0.133 4.189 4.320 0.004 0.000 0.218 209 A C 2.104 179.700 177.584 0.020 0.000 1.193 209 A CA 1.909 53.953 52.037 0.012 0.000 0.629 209 A CB -0.736 18.271 19.000 0.012 0.000 0.826 209 A HN 0.488 nan 8.150 nan 0.000 0.447 210 L N -0.426 120.809 121.223 0.019 0.000 2.017 210 L HA -0.140 4.202 4.340 0.004 0.000 0.208 210 L C 2.402 179.285 176.870 0.021 0.000 1.073 210 L CA 2.555 57.408 54.840 0.021 0.000 0.745 210 L CB -0.725 41.345 42.059 0.018 0.000 0.894 210 L HN 0.607 nan 8.230 nan 0.000 0.432 211 E N -1.045 119.167 120.200 0.021 0.000 2.150 211 E HA -0.166 4.186 4.350 0.004 0.000 0.193 211 E C 2.015 178.627 176.600 0.020 0.000 0.985 211 E CA 0.960 57.372 56.400 0.021 0.000 0.814 211 E CB -0.025 29.690 29.700 0.025 0.000 0.752 211 E HN 0.494 nan 8.360 nan 0.000 0.466 212 L N -0.498 120.737 121.223 0.021 0.000 2.585 212 L HA 0.236 4.578 4.340 0.004 0.000 0.226 212 L C 2.241 179.127 176.870 0.027 0.000 1.113 212 L CA 0.258 55.112 54.840 0.023 0.000 0.876 212 L CB -0.039 42.040 42.059 0.033 0.000 1.072 212 L HN 0.135 nan 8.230 nan 0.000 0.468 213 A N 1.420 124.256 122.820 0.028 0.000 1.958 213 A HA -0.157 4.165 4.320 0.004 0.000 0.221 213 A C -0.032 177.571 177.584 0.032 0.000 1.178 213 A CA 1.733 53.790 52.037 0.033 0.000 0.642 213 A CB -1.573 17.448 19.000 0.036 0.000 0.816 213 A HN 0.277 nan 8.150 nan 0.000 0.453 214 P HA -0.091 nan 4.420 nan 0.000 0.218 214 P C 0.985 178.294 177.300 0.016 0.000 1.149 214 P CA 0.762 63.873 63.100 0.020 0.000 0.817 214 P CB -0.096 31.611 31.700 0.012 0.000 0.785 215 L N -0.705 120.522 121.223 0.008 0.000 2.645 215 L HA 0.024 4.366 4.340 0.004 0.000 0.235 215 L C 0.258 177.152 176.870 0.039 0.000 1.150 215 L CA 0.209 55.046 54.840 -0.005 0.000 0.911 215 L CB -0.798 41.226 42.059 -0.057 0.000 1.077 215 L HN 0.072 nan 8.230 nan 0.000 0.438 216 Q N 0.193 120.027 119.800 0.058 0.000 2.451 216 Q HA -0.200 4.143 4.340 0.004 0.000 0.305 216 Q C -0.357 175.731 176.000 0.147 0.000 1.345 216 Q CA 0.991 56.845 55.803 0.085 0.000 0.854 216 Q CB -2.090 26.706 28.738 0.098 0.000 1.162 216 Q HN 0.539 nan 8.270 nan 0.000 0.440 217 I N 0.743 121.382 120.570 0.115 0.000 2.389 217 I HA 0.374 4.546 4.170 0.004 0.000 0.288 217 I C 0.530 176.700 176.117 0.089 0.000 0.999 217 I CA -0.588 60.808 61.300 0.161 0.000 1.129 217 I CB 1.519 39.615 38.000 0.160 0.000 1.288 217 I HN -0.060 nan 8.210 nan 0.000 0.444 218 R N 4.894 125.437 120.500 0.072 0.000 2.428 218 R HA 0.757 5.099 4.340 0.004 0.000 0.294 218 R C -1.137 175.157 176.300 -0.010 0.000 1.000 218 R CA -0.782 55.327 56.100 0.016 0.000 0.960 218 R CB 2.256 32.547 30.300 -0.015 0.000 1.076 218 R HN 0.354 nan 8.270 nan 0.000 0.475 219 V N 3.000 122.902 119.914 -0.019 0.000 2.577 219 V HA 0.444 4.566 4.120 0.004 0.000 0.303 219 V C -0.461 175.616 176.094 -0.028 0.000 1.042 219 V CA -0.968 61.309 62.300 -0.040 0.000 0.872 219 V CB 1.821 33.622 31.823 -0.037 0.000 0.998 219 V HN 0.790 nan 8.190 nan 0.000 0.423 220 N N 1.662 120.341 118.700 -0.036 0.000 2.647 220 N HA 0.748 5.490 4.740 0.004 0.000 0.266 220 N C -0.523 174.974 175.510 -0.021 0.000 1.373 220 N CA -0.344 52.695 53.050 -0.019 0.000 0.807 220 N CB 2.874 41.353 38.487 -0.013 0.000 1.513 220 N HN 0.903 nan 8.380 nan 0.000 0.505 221 G N -0.362 108.435 108.800 -0.006 0.000 2.571 221 G HA2 0.589 4.551 3.960 0.004 0.000 0.304 221 G HA3 0.589 4.551 3.960 0.004 0.000 0.304 221 G C -1.222 173.683 174.900 0.009 0.000 1.314 221 G CA -0.300 44.795 45.100 -0.007 0.000 0.975 221 G HN 0.248 nan 8.290 nan 0.000 0.485 222 V N 0.644 120.563 119.914 0.009 0.000 2.459 222 V HA 0.923 5.046 4.120 0.004 0.000 0.295 222 V C 0.650 176.758 176.094 0.022 0.000 1.029 222 V CA 0.090 62.403 62.300 0.022 0.000 0.874 222 V CB 1.282 33.120 31.823 0.024 0.000 0.985 222 V HN 1.177 nan 8.190 nan 0.000 0.438 223 G N 4.627 113.446 108.800 0.032 0.000 2.682 223 G HA2 0.756 4.718 3.960 0.004 0.000 0.290 223 G HA3 0.756 4.718 3.960 0.004 0.000 0.290 223 G C -3.359 171.572 174.900 0.052 0.000 1.425 223 G CA -1.278 43.847 45.100 0.042 0.000 0.807 223 G HN 0.482 nan 8.290 nan 0.000 0.482 224 P HA 0.329 nan 4.420 nan 0.000 0.282 224 P C 0.598 177.933 177.300 0.059 0.000 1.249 224 P CA 0.042 63.181 63.100 0.064 0.000 0.806 224 P CB 1.548 33.297 31.700 0.081 0.000 0.984 225 G N 1.767 110.594 108.800 0.045 0.000 2.653 225 G HA2 0.363 4.325 3.960 0.004 0.000 0.265 225 G HA3 0.363 4.325 3.960 0.004 0.000 0.265 225 G C -0.634 174.291 174.900 0.042 0.000 1.237 225 G CA -0.300 44.824 45.100 0.040 0.000 0.946 225 G HN 0.493 nan 8.290 nan 0.000 0.522 256 E N -0.265 119.948 120.200 0.022 0.000 2.048 256 E HA -0.253 4.099 4.350 0.004 0.000 0.202 256 E C 1.920 178.534 176.600 0.025 0.000 1.021 256 E CA 2.428 58.840 56.400 0.021 0.000 0.825 256 E CB 0.048 29.761 29.700 0.021 0.000 0.756 256 E HN 1.224 nan 8.360 nan 0.000 0.454 257 V N -0.888 119.042 119.914 0.027 0.000 3.650 257 V HA 0.061 4.183 4.120 0.004 0.000 0.271 257 V C 1.851 177.965 176.094 0.034 0.000 1.281 257 V CA 1.024 63.342 62.300 0.031 0.000 1.120 257 V CB 0.444 32.285 31.823 0.030 0.000 0.856 257 V HN 0.271 nan 8.190 nan 0.000 0.443 258 S N 0.072 115.791 115.700 0.031 0.000 2.402 258 S HA -0.198 4.274 4.470 0.004 0.000 0.229 258 S C 1.550 176.177 174.600 0.044 0.000 1.021 258 S CA 1.442 59.660 58.200 0.031 0.000 0.974 258 S CB -0.601 62.617 63.200 0.029 0.000 0.800 258 S HN 0.659 nan 8.310 nan 0.000 0.484 259 D N 1.535 121.964 120.400 0.049 0.000 2.178 259 D HA -0.030 4.612 4.640 0.004 0.000 0.202 259 D C 2.112 178.477 176.300 0.109 0.000 0.974 259 D CA 1.093 55.133 54.000 0.067 0.000 0.841 259 D CB -0.296 40.532 40.800 0.046 0.000 0.953 259 D HN 0.392 nan 8.370 nan 0.000 0.478 260 V N 0.971 120.944 119.914 0.098 0.000 2.358 260 V HA -0.188 3.934 4.120 0.004 0.000 0.246 260 V C 2.724 178.910 176.094 0.155 0.000 1.047 260 V CA 0.933 63.322 62.300 0.147 0.000 1.035 260 V CB -0.513 31.367 31.823 0.095 0.000 0.658 260 V HN 0.041 nan 8.190 nan 0.000 0.452 261 V N -0.066 119.895 119.914 0.078 0.000 2.295 261 V HA -0.220 3.902 4.120 0.004 0.000 0.246 261 V C 2.376 178.484 176.094 0.023 0.000 1.049 261 V CA 1.663 63.979 62.300 0.027 0.000 1.024 261 V CB -0.592 31.226 31.823 -0.008 0.000 0.648 261 V HN 0.366 nan 8.190 nan 0.000 0.447 262 I N -0.282 120.323 120.570 0.057 0.000 2.264 262 I HA -0.239 3.933 4.170 0.004 0.000 0.248 262 I C 2.304 178.486 176.117 0.108 0.000 1.111 262 I CA 1.806 63.151 61.300 0.075 0.000 1.382 262 I CB -1.238 36.823 38.000 0.100 0.000 1.060 262 I HN 0.402 nan 8.210 nan 0.000 0.418 263 F N 1.586 121.546 119.950 0.017 0.000 2.128 263 F HA -0.105 4.424 4.527 0.003 0.000 0.295 263 F C 2.329 178.140 175.800 0.018 0.000 1.100 263 F CA 1.379 59.390 58.000 0.020 0.000 1.260 263 F CB -0.577 38.432 39.000 0.017 0.000 1.009 263 F HN -0.096 nan 8.300 nan 0.000 0.476 264 L N -0.472 120.595 121.223 -0.261 0.000 2.127 264 L HA -0.299 4.043 4.340 0.004 0.000 0.211 264 L C 2.405 179.105 176.870 -0.284 0.000 1.089 264 L CA 1.250 55.881 54.840 -0.349 0.000 0.757 264 L CB -0.941 41.058 42.059 -0.100 0.000 0.899 264 L HN 0.307 nan 8.230 nan 0.000 0.434 265 C N -0.902 118.300 119.300 -0.164 0.000 2.514 265 C HA 0.037 4.499 4.460 0.004 0.000 0.271 265 C C 1.881 176.840 174.990 -0.051 0.000 1.399 265 C CA -0.127 58.844 59.018 -0.079 0.000 1.765 265 C CB -0.851 26.862 27.740 -0.045 0.000 1.893 265 C HN 0.566 nan 8.230 nan 0.000 0.531 266 S N 1.253 116.881 115.700 -0.119 0.000 2.593 266 S HA 0.154 4.626 4.470 0.004 0.000 0.269 266 S C 1.134 175.653 174.600 -0.134 0.000 1.334 266 S CA 0.349 58.502 58.200 -0.078 0.000 1.015 266 S CB 0.861 64.048 63.200 -0.021 0.000 0.912 266 S HN 0.566 nan 8.310 nan 0.000 0.541 267 S N 1.077 116.729 115.700 -0.081 0.000 2.474 267 S HA -0.064 4.408 4.470 0.004 0.000 0.235 267 S C 1.301 175.861 174.600 -0.066 0.000 0.997 267 S CA 0.635 58.785 58.200 -0.084 0.000 0.949 267 S CB -0.515 62.648 63.200 -0.061 0.000 0.766 267 S HN 0.782 nan 8.310 nan 0.000 0.517 268 K N 1.212 121.589 120.400 -0.039 0.000 2.439 268 K HA 0.244 4.566 4.320 0.004 0.000 0.197 268 K C 1.360 177.947 176.600 -0.022 0.000 1.041 268 K CA 0.741 57.055 56.287 0.045 0.000 0.970 268 K CB -0.120 32.496 32.500 0.194 0.000 0.773 268 K HN 0.493 nan 8.250 nan 0.000 0.479 269 A N 0.438 123.094 122.820 -0.273 0.000 2.610 269 A HA 0.111 4.433 4.320 0.004 0.000 0.286 269 A C 1.218 178.682 177.584 -0.200 0.000 1.306 269 A CA -0.181 51.652 52.037 -0.340 0.000 0.942 269 A CB -0.034 18.519 19.000 -0.745 0.000 1.112 269 A HN 0.081 nan 8.150 nan 0.000 0.527 270 K N -0.952 119.337 120.400 -0.185 0.000 2.218 270 K HA -0.165 4.158 4.320 0.004 0.000 0.205 270 K C 0.330 176.601 176.600 -0.548 0.000 1.046 270 K CA 1.794 57.859 56.287 -0.371 0.000 0.933 270 K CB -0.197 32.020 32.500 -0.472 0.000 0.728 270 K HN 0.709 nan 8.250 nan 0.000 0.454 271 Y N -1.057 119.236 120.300 -0.012 0.000 2.531 271 Y HA 0.163 4.715 4.550 0.004 0.000 0.249 271 Y C -0.265 175.641 175.900 0.010 0.000 1.168 271 Y CA -0.673 57.431 58.100 0.006 0.000 1.226 271 Y CB 1.024 39.494 38.460 0.017 0.000 1.177 271 Y HN -0.281 nan 8.280 nan 0.000 0.527 272 V N 1.060 121.020 119.914 0.077 0.000 2.408 272 V HA 0.327 4.449 4.120 0.004 0.000 0.267 272 V C 0.280 176.387 176.094 0.021 0.000 1.047 272 V CA 0.100 62.436 62.300 0.061 0.000 0.937 272 V CB 0.897 32.744 31.823 0.039 0.000 0.999 272 V HN 0.204 nan 8.190 nan 0.000 0.472 273 T N 2.919 117.496 114.554 0.040 0.000 2.843 273 T HA 0.608 4.960 4.350 0.004 0.000 0.302 273 T C 0.713 175.429 174.700 0.028 0.000 1.232 273 T CA 0.523 62.636 62.100 0.022 0.000 1.009 273 T CB 1.552 70.434 68.868 0.024 0.000 1.254 273 T HN 1.420 nan 8.240 nan 0.000 0.504 274 G N 1.865 110.675 108.800 0.017 0.000 2.187 274 G HA2 -0.216 3.746 3.960 0.004 0.000 0.261 274 G HA3 -0.216 3.746 3.960 0.004 0.000 0.261 274 G C 0.148 175.060 174.900 0.021 0.000 1.000 274 G CA 0.764 45.874 45.100 0.017 0.000 0.718 274 G HN 0.966 nan 8.290 nan 0.000 0.519 275 T N -0.073 114.496 114.554 0.025 0.000 2.837 275 T HA 0.455 4.807 4.350 0.004 0.000 0.285 275 T C 0.264 174.980 174.700 0.027 0.000 0.984 275 T CA -0.198 61.922 62.100 0.033 0.000 1.049 275 T CB 1.828 70.727 68.868 0.052 0.000 0.947 275 T HN 0.275 nan 8.240 nan 0.000 0.472 276 C N 4.354 123.670 119.300 0.027 0.000 2.225 276 C HA 0.469 4.931 4.460 0.004 0.000 0.323 276 C C 0.592 175.602 174.990 0.033 0.000 1.164 276 C CA -0.972 58.060 59.018 0.023 0.000 1.565 276 C CB -1.106 26.644 27.740 0.017 0.000 2.124 276 C HN 0.686 nan 8.230 nan 0.000 0.461 277 V N 4.735 124.673 119.914 0.039 0.000 2.649 277 V HA 0.270 4.393 4.120 0.004 0.000 0.292 277 V C 0.184 176.301 176.094 0.039 0.000 1.055 277 V CA -0.115 62.212 62.300 0.046 0.000 1.023 277 V CB 0.819 32.679 31.823 0.062 0.000 0.992 277 V HN 0.703 nan 8.190 nan 0.000 0.480 278 K N 3.335 123.756 120.400 0.036 0.000 2.394 278 K HA 0.674 4.996 4.320 0.004 0.000 0.260 278 K C -1.447 175.172 176.600 0.031 0.000 0.967 278 K CA -0.475 55.832 56.287 0.034 0.000 0.855 278 K CB 2.006 34.526 32.500 0.033 0.000 1.101 278 K HN 0.462 nan 8.250 nan 0.000 0.433 279 V N 4.238 124.172 119.914 0.033 0.000 2.443 279 V HA 0.319 4.441 4.120 0.004 0.000 0.293 279 V C -0.616 175.496 176.094 0.029 0.000 1.021 279 V CA -0.688 61.629 62.300 0.029 0.000 0.848 279 V CB 1.346 33.188 31.823 0.031 0.000 0.998 279 V HN 0.939 nan 8.190 nan 0.000 0.424 280 D N 0.000 120.414 120.400 0.024 0.000 6.856 280 D HA 0.000 4.642 4.640 0.004 0.000 0.175 280 D CA 0.000 54.013 54.000 0.022 0.000 0.868 280 D CB 0.000 40.814 40.800 0.024 0.000 0.688 280 D HN 0.000 nan 8.370 nan 0.000 0.683