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 3f2m_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD DATA SEQUENCE NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN DATA SEQUENCE IVCHRWTRMD IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT DATA SEQUENCE VLKSTNSQFW GFLRDEYTTL KETWDRILST DVDATWQWKN FSGLQEVRSH DATA SEQUENCE VPKFDATWAT AREVTLKTFA EDNSASVQAT MYKMAEQILA RQQLIETVEY DATA SEQUENCE SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC TVGRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 2 A N 0.663 123.472 122.820 -0.018 0.000 2.572 2 A HA 0.778 5.098 4.320 -0.000 0.000 0.295 2 A C -0.915 176.643 177.584 -0.043 0.000 1.072 2 A CA -0.755 51.269 52.037 -0.022 0.000 0.691 2 A CB 1.586 20.575 19.000 -0.017 0.000 1.291 2 A HN 1.508 nan 8.150 nan 0.000 0.404 3 V N 2.999 122.879 119.914 -0.058 0.000 2.439 3 V HA 0.101 4.221 4.120 -0.000 0.000 0.271 3 V C 1.087 177.129 176.094 -0.085 0.000 1.040 3 V CA 0.412 62.646 62.300 -0.109 0.000 1.002 3 V CB 0.649 32.376 31.823 -0.159 0.000 1.000 3 V HN 0.977 nan 8.190 nan 0.000 0.477 4 K N 3.230 123.576 120.400 -0.089 0.000 2.284 4 K HA 0.440 4.760 4.320 -0.000 0.000 0.198 4 K C 0.475 177.034 176.600 -0.067 0.000 1.048 4 K CA 0.816 57.066 56.287 -0.063 0.000 0.987 4 K CB 0.750 33.219 32.500 -0.053 0.000 0.800 4 K HN 0.761 nan 8.250 nan 0.000 0.486 5 A N 0.526 123.284 122.820 -0.104 0.000 2.594 5 A HA 0.724 5.044 4.320 -0.000 0.000 0.296 5 A C -1.831 175.656 177.584 -0.162 0.000 1.061 5 A CA -0.545 51.435 52.037 -0.095 0.000 0.689 5 A CB 1.771 20.728 19.000 -0.072 0.000 1.280 5 A HN 0.055 nan 8.150 nan 0.000 0.406 6 A N 1.444 124.193 122.820 -0.120 0.000 2.566 6 A HA 0.918 5.238 4.320 -0.000 0.000 0.297 6 A C -0.669 176.945 177.584 0.051 0.000 1.059 6 A CA -0.257 51.695 52.037 -0.141 0.000 0.691 6 A CB 1.294 20.076 19.000 -0.363 0.000 1.282 6 A HN 1.957 nan 8.150 nan 0.000 0.401 7 R N 0.387 120.965 120.500 0.130 0.000 2.680 7 R HA 0.814 5.154 4.340 -0.000 0.000 0.269 7 R C -1.578 174.882 176.300 0.267 0.000 1.026 7 R CA -0.784 55.423 56.100 0.177 0.000 0.889 7 R CB 1.331 31.660 30.300 0.049 0.000 1.241 7 R HN 1.555 nan 8.270 nan 0.000 0.463 8 Y N -0.985 119.333 120.300 0.031 0.000 2.592 8 Y HA 0.836 5.386 4.550 -0.000 0.000 0.334 8 Y C -0.588 175.275 175.900 -0.062 0.000 1.136 8 Y CA -0.167 57.937 58.100 0.006 0.000 1.042 8 Y CB 1.464 39.938 38.460 0.024 0.000 1.325 8 Y HN 1.083 nan 8.280 nan 0.000 0.457 9 G N 1.922 110.517 108.800 -0.342 0.000 2.552 9 G HA2 0.397 4.357 3.960 -0.000 0.000 0.137 9 G HA3 0.397 4.357 3.960 -0.000 0.000 0.137 9 G C -2.024 172.771 174.900 -0.175 0.000 1.135 9 G CA -0.957 43.872 45.100 -0.451 0.000 1.047 9 G HN 0.608 nan 8.290 nan 0.000 0.501 10 K N 0.627 120.922 120.400 -0.174 0.000 2.397 10 K HA 0.645 4.965 4.320 -0.000 0.000 0.253 10 K C -1.719 174.834 176.600 -0.079 0.000 0.932 10 K CA -0.647 55.585 56.287 -0.092 0.000 0.795 10 K CB 1.944 34.393 32.500 -0.086 0.000 1.159 10 K HN 0.491 nan 8.250 nan 0.000 0.424 11 D N 1.688 122.063 120.400 -0.043 0.000 2.374 11 D HA 0.418 5.058 4.640 -0.000 0.000 0.239 11 D C -0.567 175.729 176.300 -0.007 0.000 0.991 11 D CA 0.123 54.106 54.000 -0.029 0.000 0.960 11 D CB 0.822 41.610 40.800 -0.020 0.000 1.284 11 D HN 0.637 nan 8.370 nan 0.000 0.512 12 N N 0.599 119.304 118.700 0.007 0.000 2.754 12 N HA -0.130 4.609 4.740 -0.000 0.000 0.248 12 N C -0.847 174.690 175.510 0.045 0.000 1.093 12 N CA 0.350 53.419 53.050 0.031 0.000 0.699 12 N CB -1.371 37.132 38.487 0.028 0.000 1.016 12 N HN 0.148 nan 8.380 nan 0.000 0.552 13 V N 1.527 121.462 119.914 0.036 0.000 2.372 13 V HA 0.130 4.250 4.120 -0.000 0.000 0.261 13 V C 1.194 177.354 176.094 0.111 0.000 1.055 13 V CA -0.191 62.138 62.300 0.048 0.000 0.930 13 V CB 0.564 32.358 31.823 -0.048 0.000 1.031 13 V HN 0.070 nan 8.190 nan 0.000 0.479 14 R N 3.638 124.231 120.500 0.155 0.000 2.340 14 R HA 0.617 4.957 4.340 -0.000 0.000 0.300 14 R C -0.962 175.493 176.300 0.258 0.000 1.069 14 R CA -0.356 55.852 56.100 0.180 0.000 0.984 14 R CB 1.352 31.733 30.300 0.135 0.000 1.003 14 R HN 0.509 nan 8.270 nan 0.000 0.459 15 V N 3.873 123.938 119.914 0.252 0.000 2.686 15 V HA 0.267 4.387 4.120 -0.000 0.000 0.306 15 V C -1.265 174.992 176.094 0.273 0.000 1.065 15 V CA -0.995 61.474 62.300 0.281 0.000 0.894 15 V CB 1.552 33.511 31.823 0.225 0.000 1.004 15 V HN 0.668 nan 8.190 nan 0.000 0.424 16 Y N 4.041 124.404 120.300 0.104 0.000 2.446 16 Y HA 0.771 5.321 4.550 -0.000 0.000 0.345 16 Y C -0.481 175.448 175.900 0.047 0.000 0.984 16 Y CA -0.880 57.269 58.100 0.082 0.000 1.058 16 Y CB 1.839 40.328 38.460 0.048 0.000 1.220 16 Y HN 0.641 nan 8.280 nan 0.000 0.455 17 K N 5.212 125.397 120.400 -0.359 0.000 2.468 17 K HA 0.659 4.979 4.320 -0.000 0.000 0.252 17 K C -2.279 174.028 176.600 -0.488 0.000 0.932 17 K CA -0.936 55.203 56.287 -0.245 0.000 0.794 17 K CB 2.232 34.679 32.500 -0.089 0.000 1.241 17 K HN 0.621 nan 8.250 nan 0.000 0.428 18 V N 4.291 124.048 119.914 -0.263 0.000 2.513 18 V HA 0.409 4.529 4.120 -0.000 0.000 0.299 18 V C -1.139 174.973 176.094 0.031 0.000 1.035 18 V CA -0.415 61.776 62.300 -0.182 0.000 0.889 18 V CB 1.508 33.305 31.823 -0.044 0.000 0.988 18 V HN 0.897 nan 8.190 nan 0.000 0.440 19 H N 6.041 125.100 119.070 -0.018 0.000 2.466 19 H HA 0.530 5.086 4.556 -0.000 0.000 0.338 19 H C -1.087 174.258 175.328 0.029 0.000 1.091 19 H CA -0.800 55.269 56.048 0.035 0.000 1.207 19 H CB 1.638 31.462 29.762 0.103 0.000 1.466 19 H HN 0.660 nan 8.280 nan 0.000 0.493 20 K N 4.065 124.117 120.400 -0.579 0.000 2.394 20 K HA 0.095 4.415 4.320 -0.000 0.000 0.260 20 K C -0.824 175.469 176.600 -0.512 0.000 0.967 20 K CA -0.847 55.212 56.287 -0.379 0.000 0.855 20 K CB 1.690 34.084 32.500 -0.177 0.000 1.101 20 K HN 0.510 nan 8.250 nan 0.000 0.433 21 D N 3.320 123.534 120.400 -0.311 0.000 2.365 21 D HA 0.021 4.661 4.640 -0.000 0.000 0.237 21 D C 0.283 176.542 176.300 -0.069 0.000 1.190 21 D CA 0.218 54.139 54.000 -0.131 0.000 0.867 21 D CB 0.942 41.760 40.800 0.030 0.000 1.050 21 D HN 0.509 nan 8.370 nan 0.000 0.491 22 E N 2.449 122.614 120.200 -0.059 0.000 2.150 22 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 22 E C 1.413 178.004 176.600 -0.016 0.000 0.985 22 E CA 1.108 57.486 56.400 -0.036 0.000 0.814 22 E CB 0.410 30.092 29.700 -0.030 0.000 0.752 22 E HN 0.432 nan 8.360 nan 0.000 0.466 23 K N 0.062 120.460 120.400 -0.004 0.000 1.973 23 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 23 K C 2.356 178.956 176.600 0.001 0.000 1.047 23 K CA 1.978 58.266 56.287 0.003 0.000 0.937 23 K CB -0.705 31.802 32.500 0.012 0.000 0.721 23 K HN 0.167 nan 8.250 nan 0.000 0.440 24 T N -2.947 111.611 114.554 0.007 0.000 3.067 24 T HA 0.181 4.531 4.350 -0.000 0.000 0.261 24 T C 1.620 176.319 174.700 -0.003 0.000 1.110 24 T CA 0.476 62.579 62.100 0.004 0.000 1.113 24 T CB -0.020 68.857 68.868 0.015 0.000 0.917 24 T HN 0.430 nan 8.240 nan 0.000 0.499 25 G N 0.797 109.595 108.800 -0.004 0.000 2.184 25 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 25 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 25 G C 0.113 175.024 174.900 0.019 0.000 0.975 25 G CA 0.090 45.190 45.100 0.001 0.000 0.642 25 G HN 0.723 nan 8.290 nan 0.000 0.536 26 V N 1.541 121.467 119.914 0.019 0.000 2.530 26 V HA 0.430 4.550 4.120 -0.000 0.000 0.282 26 V C 0.578 176.717 176.094 0.075 0.000 1.048 26 V CA 0.081 62.407 62.300 0.044 0.000 0.997 26 V CB 1.483 33.332 31.823 0.045 0.000 0.987 26 V HN 0.465 nan 8.190 nan 0.000 0.477 27 Q N 2.518 122.400 119.800 0.136 0.000 2.306 27 Q HA 0.631 4.971 4.340 -0.000 0.000 0.265 27 Q C -0.893 175.276 176.000 0.282 0.000 1.022 27 Q CA -0.633 55.269 55.803 0.166 0.000 0.853 27 Q CB 2.422 31.268 28.738 0.181 0.000 1.327 27 Q HN 0.735 nan 8.270 nan 0.000 0.449 28 T N 1.002 115.642 114.554 0.144 0.000 2.881 28 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 28 T C -0.487 173.924 174.700 -0.482 0.000 1.000 28 T CA -0.694 61.373 62.100 -0.054 0.000 0.978 28 T CB 1.408 70.256 68.868 -0.033 0.000 0.997 28 T HN 0.473 nan 8.240 nan 0.000 0.443 29 V N 0.949 120.296 119.914 -0.946 0.000 2.769 29 V HA 0.852 4.972 4.120 -0.000 0.000 0.312 29 V C -1.757 173.663 176.094 -1.122 0.000 1.058 29 V CA -0.960 60.718 62.300 -1.038 0.000 0.952 29 V CB 1.288 32.454 31.823 -1.096 0.000 1.019 29 V HN 0.811 nan 8.190 nan 0.000 0.445 30 Y N 0.931 120.979 120.300 -0.421 0.000 2.406 30 Y HA 0.741 5.291 4.550 -0.000 0.000 0.340 30 Y C -0.050 175.786 175.900 -0.107 0.000 0.975 30 Y CA -0.561 57.416 58.100 -0.203 0.000 1.056 30 Y CB 2.078 40.399 38.460 -0.230 0.000 1.210 30 Y HN 0.890 nan 8.280 nan 0.000 0.448 31 E N 5.027 125.373 120.200 0.245 0.000 2.272 31 E HA 0.752 5.102 4.350 -0.000 0.000 0.269 31 E C -1.315 175.455 176.600 0.283 0.000 0.877 31 E CA -0.881 55.710 56.400 0.318 0.000 0.755 31 E CB 1.615 31.635 29.700 0.533 0.000 1.192 31 E HN 0.742 nan 8.360 nan 0.000 0.422 32 M N 0.500 120.264 119.600 0.273 0.000 2.622 32 M HA 0.596 5.076 4.480 -0.000 0.000 0.276 32 M C -1.345 175.101 176.300 0.243 0.000 1.265 32 M CA -0.815 54.592 55.300 0.177 0.000 0.850 32 M CB 2.360 34.987 32.600 0.045 0.000 1.720 32 M HN 0.209 nan 8.290 nan 0.000 0.465 33 T N 1.477 116.135 114.554 0.173 0.000 2.824 33 T HA 0.691 5.041 4.350 -0.000 0.000 0.282 33 T C -0.885 173.863 174.700 0.080 0.000 0.993 33 T CA -0.550 61.649 62.100 0.166 0.000 0.967 33 T CB 1.921 70.921 68.868 0.219 0.000 0.960 33 T HN 0.508 nan 8.240 nan 0.000 0.441 34 V N 2.068 122.024 119.914 0.071 0.000 2.604 34 V HA 0.612 4.732 4.120 -0.000 0.000 0.305 34 V C -0.289 175.806 176.094 0.001 0.000 1.043 34 V CA -0.871 61.455 62.300 0.043 0.000 0.888 34 V CB 1.860 33.731 31.823 0.080 0.000 0.995 34 V HN 1.080 nan 8.190 nan 0.000 0.429 35 C N 5.201 124.486 119.300 -0.025 0.000 2.408 35 C HA 0.863 5.323 4.460 -0.000 0.000 0.321 35 C C -0.635 174.302 174.990 -0.088 0.000 1.245 35 C CA -0.149 58.837 59.018 -0.054 0.000 1.523 35 C CB 0.738 28.450 27.740 -0.046 0.000 2.178 35 C HN 0.728 nan 8.230 nan 0.000 0.488 36 V N 7.429 127.258 119.914 -0.143 0.000 2.483 36 V HA 0.520 4.640 4.120 -0.000 0.000 0.297 36 V C -0.462 175.458 176.094 -0.290 0.000 1.027 36 V CA -0.304 61.861 62.300 -0.224 0.000 0.855 36 V CB 1.555 33.185 31.823 -0.321 0.000 0.995 36 V HN 0.800 nan 8.190 nan 0.000 0.424 37 L N 5.716 126.800 121.223 -0.232 0.000 2.365 37 L HA 0.661 5.001 4.340 -0.000 0.000 0.273 37 L C -0.739 175.987 176.870 -0.240 0.000 1.000 37 L CA -0.565 54.126 54.840 -0.249 0.000 0.819 37 L CB 2.081 44.078 42.059 -0.104 0.000 1.284 37 L HN 0.393 nan 8.230 nan 0.000 0.418 38 L N 2.008 122.995 121.223 -0.393 0.000 2.334 38 L HA 0.614 4.954 4.340 -0.000 0.000 0.272 38 L C -0.409 176.437 176.870 -0.039 0.000 1.020 38 L CA -0.686 53.980 54.840 -0.290 0.000 0.812 38 L CB 1.953 43.734 42.059 -0.464 0.000 1.264 38 L HN 0.604 nan 8.230 nan 0.000 0.439 39 E N 0.131 120.340 120.200 0.015 0.000 2.343 39 E HA 0.771 5.121 4.350 -0.000 0.000 0.270 39 E C -0.430 176.191 176.600 0.034 0.000 0.895 39 E CA -0.659 55.798 56.400 0.094 0.000 0.767 39 E CB 2.874 32.662 29.700 0.147 0.000 1.248 39 E HN 0.783 nan 8.360 nan 0.000 0.440 40 G N 0.983 109.821 108.800 0.063 0.000 2.512 40 G HA2 0.014 3.974 3.960 -0.000 0.000 0.181 40 G HA3 0.014 3.974 3.960 -0.000 0.000 0.181 40 G C -1.304 173.654 174.900 0.097 0.000 1.173 40 G CA -0.847 44.253 45.100 0.001 0.000 0.988 40 G HN 0.410 nan 8.290 nan 0.000 0.485 41 E N 1.254 121.503 120.200 0.081 0.000 1.892 41 E HA 0.337 4.687 4.350 -0.000 0.000 0.271 41 E C 0.797 177.505 176.600 0.180 0.000 1.146 41 E CA -0.003 56.493 56.400 0.161 0.000 1.096 41 E CB -0.140 29.673 29.700 0.189 0.000 1.155 41 E HN 0.481 nan 8.360 nan 0.000 0.458 42 I N -2.058 118.610 120.570 0.164 0.000 4.147 42 I HA 0.192 4.362 4.170 -0.000 0.000 0.329 42 I C 0.721 176.959 176.117 0.201 0.000 1.424 42 I CA -0.322 61.076 61.300 0.164 0.000 1.127 42 I CB 0.479 38.583 38.000 0.172 0.000 1.128 42 I HN -0.035 nan 8.210 nan 0.000 0.417 43 E N 2.143 122.447 120.200 0.173 0.000 2.130 43 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 43 E C 2.180 178.894 176.600 0.191 0.000 0.998 43 E CA 2.456 58.964 56.400 0.180 0.000 0.806 43 E CB -0.791 28.954 29.700 0.076 0.000 0.738 43 E HN 0.710 nan 8.360 nan 0.000 0.459 44 T N -1.403 113.212 114.554 0.101 0.000 2.962 44 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 44 T C 1.930 176.637 174.700 0.012 0.000 1.088 44 T CA 1.097 63.227 62.100 0.050 0.000 1.127 44 T CB -0.462 68.416 68.868 0.017 0.000 0.883 44 T HN 0.249 nan 8.240 nan 0.000 0.493 45 S N 0.585 116.267 115.700 -0.029 0.000 2.402 45 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 45 S C 1.728 176.201 174.600 -0.212 0.000 1.021 45 S CA 0.458 58.548 58.200 -0.184 0.000 0.974 45 S CB -0.889 62.096 63.200 -0.358 0.000 0.800 45 S HN 0.638 nan 8.310 nan 0.000 0.484 46 Y N 2.690 122.949 120.300 -0.068 0.000 2.269 46 Y HA 0.043 4.593 4.550 -0.000 0.000 0.294 46 Y C 3.266 179.144 175.900 -0.037 0.000 1.120 46 Y CA 1.270 59.339 58.100 -0.052 0.000 1.159 46 Y CB -0.778 37.657 38.460 -0.041 0.000 1.024 46 Y HN 0.525 nan 8.280 nan 0.000 0.532 47 T N -3.308 111.327 114.554 0.136 0.000 3.031 47 T HA 0.077 4.427 4.350 -0.000 0.000 0.254 47 T C 1.309 176.027 174.700 0.031 0.000 1.060 47 T CA 0.512 62.655 62.100 0.071 0.000 1.135 47 T CB 0.118 69.020 68.868 0.057 0.000 0.896 47 T HN -0.030 nan 8.240 nan 0.000 0.472 48 K N 0.914 121.324 120.400 0.016 0.000 2.413 48 K HA 0.622 4.942 4.320 -0.000 0.000 0.204 48 K C 0.924 177.511 176.600 -0.021 0.000 1.041 48 K CA 0.392 56.678 56.287 -0.002 0.000 1.082 48 K CB 0.716 33.214 32.500 -0.003 0.000 0.871 48 K HN 0.436 nan 8.250 nan 0.000 0.535 49 A N 2.354 125.153 122.820 -0.035 0.000 2.822 49 A HA -0.205 4.115 4.320 -0.000 0.000 0.287 49 A C -0.090 177.454 177.584 -0.066 0.000 1.479 49 A CA 1.137 53.139 52.037 -0.059 0.000 0.779 49 A CB -2.108 16.864 19.000 -0.046 0.000 1.022 49 A HN 0.358 nan 8.150 nan 0.000 0.532 50 D N -0.004 120.355 120.400 -0.068 0.000 2.494 50 D HA 0.376 5.016 4.640 -0.000 0.000 0.217 50 D C 0.928 177.169 176.300 -0.098 0.000 1.153 50 D CA -0.410 53.549 54.000 -0.068 0.000 0.954 50 D CB -0.057 40.713 40.800 -0.049 0.000 1.034 50 D HN 0.267 nan 8.370 nan 0.000 0.518 51 N N 1.146 119.786 118.700 -0.100 0.000 2.571 51 N HA -0.133 4.607 4.740 -0.000 0.000 0.189 51 N C 1.684 177.132 175.510 -0.103 0.000 1.154 51 N CA 0.425 53.403 53.050 -0.119 0.000 0.907 51 N CB 0.047 38.471 38.487 -0.105 0.000 0.977 51 N HN 0.484 nan 8.380 nan 0.000 0.449 52 S N -0.150 115.496 115.700 -0.090 0.000 2.442 52 S HA -0.110 4.360 4.470 -0.000 0.000 0.236 52 S C 1.875 176.399 174.600 -0.127 0.000 1.007 52 S CA 1.115 59.261 58.200 -0.090 0.000 0.965 52 S CB -0.594 62.557 63.200 -0.081 0.000 0.773 52 S HN 0.182 nan 8.310 nan 0.000 0.504 53 V N -1.234 118.600 119.914 -0.134 0.000 3.541 53 V HA 0.446 4.566 4.120 -0.000 0.000 0.267 53 V C 0.716 176.813 176.094 0.005 0.000 1.213 53 V CA -0.078 62.135 62.300 -0.145 0.000 1.149 53 V CB -0.999 30.783 31.823 -0.069 0.000 0.822 53 V HN 0.482 nan 8.190 nan 0.000 0.462 54 I N 1.546 122.070 120.570 -0.077 0.000 2.304 54 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 54 I C -0.207 175.906 176.117 -0.007 0.000 1.018 54 I CA -0.572 60.665 61.300 -0.106 0.000 1.260 54 I CB 1.644 39.498 38.000 -0.243 0.000 1.390 54 I HN -0.070 nan 8.210 nan 0.000 0.475 55 V N 7.184 127.134 119.914 0.059 0.000 2.415 55 V HA 0.160 4.280 4.120 -0.000 0.000 0.267 55 V C 0.984 177.148 176.094 0.116 0.000 1.042 55 V CA -0.465 61.821 62.300 -0.024 0.000 1.000 55 V CB 0.620 32.284 31.823 -0.266 0.000 1.015 55 V HN 0.860 nan 8.190 nan 0.000 0.478 56 A N 4.451 127.315 122.820 0.074 0.000 2.531 56 A HA 0.240 4.560 4.320 -0.000 0.000 0.236 56 A C 1.714 179.361 177.584 0.105 0.000 1.062 56 A CA 0.507 52.596 52.037 0.088 0.000 0.760 56 A CB 0.130 19.160 19.000 0.051 0.000 0.995 56 A HN 1.107 nan 8.150 nan 0.000 0.501 57 T N -0.566 114.057 114.554 0.115 0.000 2.833 57 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 57 T C 1.235 175.952 174.700 0.028 0.000 1.054 57 T CA 1.972 64.101 62.100 0.048 0.000 1.135 57 T CB -0.450 68.449 68.868 0.051 0.000 0.869 57 T HN 0.733 nan 8.240 nan 0.000 0.466 58 D N 1.237 121.664 120.400 0.045 0.000 2.144 58 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 58 D C 2.221 178.559 176.300 0.063 0.000 0.984 58 D CA 1.322 55.352 54.000 0.050 0.000 0.834 58 D CB -0.258 40.574 40.800 0.053 0.000 0.955 58 D HN 0.443 nan 8.370 nan 0.000 0.465 59 S N -0.462 115.285 115.700 0.078 0.000 2.382 59 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 59 S C 2.057 176.741 174.600 0.141 0.000 1.027 59 S CA 0.577 58.844 58.200 0.111 0.000 0.991 59 S CB -0.236 63.040 63.200 0.126 0.000 0.823 59 S HN 0.349 nan 8.310 nan 0.000 0.469 60 I N 1.618 122.258 120.570 0.117 0.000 2.226 60 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 60 I C 2.566 178.715 176.117 0.054 0.000 1.100 60 I CA 1.207 62.593 61.300 0.142 0.000 1.374 60 I CB -0.268 37.674 38.000 -0.096 0.000 1.057 60 I HN 0.253 nan 8.210 nan 0.000 0.413 61 K N 1.102 121.484 120.400 -0.029 0.000 2.032 61 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 61 K C 1.940 178.402 176.600 -0.230 0.000 1.048 61 K CA 1.756 57.946 56.287 -0.163 0.000 0.927 61 K CB -0.078 32.373 32.500 -0.081 0.000 0.712 61 K HN 0.256 nan 8.250 nan 0.000 0.441 62 N N 0.357 119.055 118.700 -0.003 0.000 2.104 62 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 62 N C 1.697 177.237 175.510 0.050 0.000 1.024 62 N CA 1.908 55.020 53.050 0.104 0.000 0.853 62 N CB -0.770 37.790 38.487 0.121 0.000 1.008 62 N HN 0.269 nan 8.380 nan 0.000 0.424 63 T N 1.608 116.176 114.554 0.024 0.000 2.788 63 T HA 0.026 4.375 4.350 -0.000 0.000 0.268 63 T C 2.111 176.766 174.700 -0.075 0.000 1.044 63 T CA 0.561 62.626 62.100 -0.057 0.000 1.139 63 T CB -0.122 68.712 68.868 -0.058 0.000 0.867 63 T HN 0.190 nan 8.240 nan 0.000 0.454 64 I N -0.043 120.488 120.570 -0.065 0.000 2.179 64 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 64 I C 2.141 178.285 176.117 0.045 0.000 1.088 64 I CA 1.421 62.694 61.300 -0.045 0.000 1.357 64 I CB -0.385 37.525 38.000 -0.151 0.000 1.051 64 I HN 0.208 nan 8.210 nan 0.000 0.409 65 Y N 0.612 120.968 120.300 0.094 0.000 2.181 65 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 65 Y C 2.396 178.325 175.900 0.049 0.000 1.146 65 Y CA 1.026 59.170 58.100 0.074 0.000 1.164 65 Y CB -0.892 37.602 38.460 0.056 0.000 0.982 65 Y HN 0.082 nan 8.280 nan 0.000 0.515 66 I N -0.618 120.056 120.570 0.174 0.000 2.163 66 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 66 I C 2.187 178.327 176.117 0.038 0.000 1.085 66 I CA 1.935 63.277 61.300 0.069 0.000 1.347 66 I CB -0.721 37.282 38.000 0.005 0.000 1.044 66 I HN 0.184 nan 8.210 nan 0.000 0.408 67 T N 0.731 115.294 114.554 0.015 0.000 2.746 67 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 67 T C 2.039 176.873 174.700 0.223 0.000 1.039 67 T CA 1.410 63.539 62.100 0.049 0.000 1.142 67 T CB -0.378 68.458 68.868 -0.052 0.000 0.866 67 T HN 0.486 nan 8.240 nan 0.000 0.444 68 A N 1.542 124.527 122.820 0.274 0.000 1.972 68 A HA -0.100 4.219 4.320 -0.000 0.000 0.219 68 A C 2.195 179.792 177.584 0.021 0.000 1.169 68 A CA 1.917 53.997 52.037 0.072 0.000 0.635 68 A CB -0.476 18.525 19.000 0.003 0.000 0.810 68 A HN 0.366 nan 8.150 nan 0.000 0.446 69 K N 0.188 120.625 120.400 0.062 0.000 2.057 69 K HA -0.105 4.214 4.320 -0.000 0.000 0.206 69 K C 1.878 178.491 176.600 0.021 0.000 1.050 69 K CA 1.942 58.251 56.287 0.037 0.000 0.935 69 K CB -0.261 32.267 32.500 0.046 0.000 0.715 69 K HN 0.618 nan 8.250 nan 0.000 0.439 70 Q N -0.248 119.567 119.800 0.025 0.000 2.356 70 Q HA 0.153 4.493 4.340 -0.000 0.000 0.205 70 Q C -0.285 175.722 176.000 0.012 0.000 0.901 70 Q CA 0.061 55.871 55.803 0.012 0.000 0.938 70 Q CB 0.491 29.229 28.738 0.000 0.000 1.081 70 Q HN 0.248 nan 8.270 nan 0.000 0.517 71 N N 0.759 119.475 118.700 0.026 0.000 2.509 71 N HA 0.401 5.141 4.740 -0.000 0.000 0.280 71 N C -2.886 172.607 175.510 -0.028 0.000 1.306 71 N CA -1.578 51.487 53.050 0.026 0.000 0.782 71 N CB 1.805 40.349 38.487 0.096 0.000 1.493 71 N HN -0.219 nan 8.380 nan 0.000 0.498 72 P HA 0.062 nan 4.420 nan 0.000 0.271 72 P C 0.895 178.056 177.300 -0.233 0.000 1.218 72 P CA -0.326 62.679 63.100 -0.158 0.000 0.780 72 P CB 0.709 32.329 31.700 -0.134 0.000 0.901 73 V N -1.118 118.507 119.914 -0.482 0.000 3.621 73 V HA 0.212 4.332 4.120 -0.000 0.000 0.285 73 V C 0.531 176.315 176.094 -0.517 0.000 1.346 73 V CA 0.497 62.358 62.300 -0.732 0.000 1.104 73 V CB -0.331 30.961 31.823 -0.885 0.000 0.913 73 V HN 0.531 nan 8.190 nan 0.000 0.432 74 T N 2.358 116.638 114.554 -0.457 0.000 2.893 74 T HA 0.595 4.945 4.350 -0.000 0.000 0.293 74 T C -2.931 171.667 174.700 -0.170 0.000 1.027 74 T CA -1.498 60.396 62.100 -0.344 0.000 0.988 74 T CB 2.087 70.648 68.868 -0.511 0.000 1.043 74 T HN 0.322 nan 8.240 nan 0.000 0.461 75 P HA 0.271 nan 4.420 nan 0.000 0.272 75 P C -2.171 175.057 177.300 -0.120 0.000 1.230 75 P CA -1.326 61.729 63.100 -0.074 0.000 0.788 75 P CB 0.465 32.200 31.700 0.058 0.000 0.949 76 P HA -0.151 nan 4.420 nan 0.000 0.220 76 P C 1.081 178.289 177.300 -0.152 0.000 1.148 76 P CA 1.385 64.431 63.100 -0.090 0.000 0.803 76 P CB 0.199 31.836 31.700 -0.105 0.000 0.782 77 E N -0.091 119.906 120.200 -0.339 0.000 2.085 77 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 77 E C 2.004 178.311 176.600 -0.489 0.000 0.994 77 E CA 0.879 56.916 56.400 -0.604 0.000 0.801 77 E CB -1.098 27.732 29.700 -1.451 0.000 0.743 77 E HN 0.171 nan 8.360 nan 0.000 0.453 78 L N -0.334 120.681 121.223 -0.347 0.000 2.023 78 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 78 L C 2.020 178.842 176.870 -0.080 0.000 1.073 78 L CA 1.502 56.242 54.840 -0.166 0.000 0.745 78 L CB -0.633 41.392 42.059 -0.056 0.000 0.900 78 L HN 0.127 nan 8.230 nan 0.000 0.435 79 F N 0.808 120.651 119.950 -0.179 0.000 2.091 79 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 79 F C 2.189 177.919 175.800 -0.117 0.000 1.103 79 F CA 1.765 59.680 58.000 -0.141 0.000 1.228 79 F CB -1.098 37.814 39.000 -0.147 0.000 0.984 79 F HN 0.156 nan 8.300 nan 0.000 0.477 80 G N -0.982 107.679 108.800 -0.231 0.000 2.418 80 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 80 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 80 G C 1.813 176.564 174.900 -0.248 0.000 1.158 80 G CA 1.022 45.950 45.100 -0.287 0.000 0.771 80 G HN 0.447 nan 8.290 nan 0.000 0.545 81 S N 0.489 116.068 115.700 -0.202 0.000 2.368 81 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 81 S C 2.264 176.781 174.600 -0.138 0.000 1.029 81 S CA 0.839 58.951 58.200 -0.146 0.000 0.988 81 S CB -0.189 62.928 63.200 -0.139 0.000 0.838 81 S HN 0.383 nan 8.310 nan 0.000 0.462 82 I N 0.925 121.393 120.570 -0.170 0.000 2.226 82 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 82 I C 2.273 178.283 176.117 -0.179 0.000 1.100 82 I CA 0.768 61.979 61.300 -0.149 0.000 1.374 82 I CB -0.268 37.657 38.000 -0.125 0.000 1.057 82 I HN 0.227 nan 8.210 nan 0.000 0.413 83 L N 1.021 122.050 121.223 -0.323 0.000 2.046 83 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 83 L C 2.348 179.232 176.870 0.023 0.000 1.077 83 L CA 2.188 56.872 54.840 -0.260 0.000 0.747 83 L CB -1.370 40.396 42.059 -0.488 0.000 0.896 83 L HN 0.206 nan 8.230 nan 0.000 0.432 84 G N -2.233 106.560 108.800 -0.012 0.000 2.402 84 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 84 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 84 G C 1.450 176.393 174.900 0.072 0.000 1.162 84 G CA 1.102 46.241 45.100 0.065 0.000 0.777 84 G HN 0.411 nan 8.290 nan 0.000 0.539 85 T N 0.038 114.593 114.554 0.001 0.000 2.746 85 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 85 T C 2.002 176.682 174.700 -0.034 0.000 1.039 85 T CA 1.655 63.745 62.100 -0.017 0.000 1.142 85 T CB -0.373 68.473 68.868 -0.036 0.000 0.866 85 T HN 0.599 nan 8.240 nan 0.000 0.444 86 H N 0.505 119.488 119.070 -0.145 0.000 2.289 86 H HA -0.133 4.423 4.556 -0.000 0.000 0.294 86 H C 1.786 176.956 175.328 -0.265 0.000 1.095 86 H CA 1.899 57.789 56.048 -0.264 0.000 1.256 86 H CB -0.559 28.946 29.762 -0.429 0.000 1.359 86 H HN 0.378 nan 8.280 nan 0.000 0.487 87 F N 0.236 120.142 119.950 -0.075 0.000 2.186 87 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 87 F C 2.493 178.252 175.800 -0.069 0.000 1.090 87 F CA 1.359 59.339 58.000 -0.033 0.000 1.307 87 F CB -0.353 38.678 39.000 0.053 0.000 1.019 87 F HN 0.357 nan 8.300 nan 0.000 0.489 88 I N -2.539 118.075 120.570 0.073 0.000 2.876 88 I HA -0.033 4.137 4.170 -0.000 0.000 0.264 88 I C 1.757 177.852 176.117 -0.038 0.000 1.204 88 I CA 1.264 62.579 61.300 0.025 0.000 1.485 88 I CB -0.541 37.475 38.000 0.026 0.000 1.103 88 I HN 0.069 nan 8.210 nan 0.000 0.446 89 E N 1.579 121.708 120.200 -0.119 0.000 2.122 89 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 89 E C 1.913 178.363 176.600 -0.250 0.000 0.977 89 E CA 0.676 56.986 56.400 -0.150 0.000 0.820 89 E CB 0.058 29.667 29.700 -0.151 0.000 0.770 89 E HN 0.346 nan 8.360 nan 0.000 0.462 90 K N 0.353 120.471 120.400 -0.469 0.000 2.097 90 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 90 K C -0.238 175.951 176.600 -0.685 0.000 1.050 90 K CA 1.028 56.882 56.287 -0.722 0.000 0.938 90 K CB 0.028 31.775 32.500 -1.255 0.000 0.718 90 K HN -0.025 nan 8.250 nan 0.000 0.442 91 Y N 0.923 121.158 120.300 -0.108 0.000 2.328 91 Y HA 0.336 4.886 4.550 -0.000 0.000 0.333 91 Y C 0.699 176.580 175.900 -0.032 0.000 0.958 91 Y CA -1.057 57.026 58.100 -0.028 0.000 1.167 91 Y CB 1.449 39.873 38.460 -0.061 0.000 1.151 91 Y HN 0.005 nan 8.280 nan 0.000 0.470 92 N N 1.209 120.032 118.700 0.205 0.000 2.149 92 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 92 N C 1.403 176.980 175.510 0.112 0.000 1.019 92 N CA 1.564 54.708 53.050 0.157 0.000 0.857 92 N CB -0.038 38.542 38.487 0.155 0.000 0.997 92 N HN 0.774 nan 8.380 nan 0.000 0.426 93 H N -0.524 118.515 119.070 -0.052 0.000 2.539 93 H HA 0.197 4.753 4.556 -0.000 0.000 0.269 93 H C 0.236 175.266 175.328 -0.496 0.000 0.980 93 H CA -0.207 55.710 56.048 -0.218 0.000 1.152 93 H CB 0.180 29.904 29.762 -0.062 0.000 1.407 93 H HN -0.012 nan 8.280 nan 0.000 0.564 94 I N 3.184 123.295 120.570 -0.765 0.000 2.315 94 I HA 0.074 4.244 4.170 -0.000 0.000 0.291 94 I C 0.501 176.361 176.117 -0.428 0.000 1.006 94 I CA -0.443 60.521 61.300 -0.561 0.000 1.265 94 I CB 1.010 38.817 38.000 -0.321 0.000 1.387 94 I HN 0.298 nan 8.210 nan 0.000 0.475 95 H N 4.538 123.586 119.070 -0.035 0.000 2.827 95 H HA 0.518 5.074 4.556 -0.000 0.000 0.269 95 H C 0.263 175.566 175.328 -0.042 0.000 1.031 95 H CA 0.016 56.053 56.048 -0.019 0.000 1.202 95 H CB 1.246 31.010 29.762 0.004 0.000 1.511 95 H HN 0.604 nan 8.280 nan 0.000 0.517 96 A N 0.755 123.577 122.820 0.003 0.000 2.520 96 A HA 0.754 5.074 4.320 -0.000 0.000 0.298 96 A C -1.092 176.327 177.584 -0.276 0.000 1.051 96 A CA -0.212 51.741 52.037 -0.141 0.000 0.690 96 A CB 1.531 20.459 19.000 -0.120 0.000 1.281 96 A HN 0.197 nan 8.150 nan 0.000 0.402 97 A N 1.987 124.568 122.820 -0.397 0.000 2.356 97 A HA 0.762 5.082 4.320 -0.000 0.000 0.310 97 A C -1.084 176.180 177.584 -0.534 0.000 1.075 97 A CA -0.524 51.290 52.037 -0.372 0.000 0.746 97 A CB 0.825 19.745 19.000 -0.134 0.000 1.221 97 A HN 0.829 nan 8.150 nan 0.000 0.443 98 H N 1.813 120.808 119.070 -0.126 0.000 2.587 98 H HA 0.479 5.035 4.556 -0.000 0.000 0.325 98 H C -1.214 174.040 175.328 -0.123 0.000 1.012 98 H CA -0.395 55.591 56.048 -0.103 0.000 1.213 98 H CB 1.651 31.356 29.762 -0.095 0.000 1.431 98 H HN 0.333 nan 8.280 nan 0.000 0.492 99 V N 4.406 124.307 119.914 -0.022 0.000 2.407 99 V HA 0.163 4.283 4.120 -0.000 0.000 0.291 99 V C 0.298 176.362 176.094 -0.049 0.000 1.018 99 V CA -0.866 61.395 62.300 -0.064 0.000 0.842 99 V CB 1.819 33.581 31.823 -0.102 0.000 0.996 99 V HN 0.705 nan 8.190 nan 0.000 0.426 100 N N 4.969 123.641 118.700 -0.047 0.000 2.362 100 N HA 0.654 5.394 4.740 -0.000 0.000 0.298 100 N C -1.446 174.040 175.510 -0.039 0.000 1.048 100 N CA -0.395 52.627 53.050 -0.047 0.000 0.858 100 N CB 1.929 40.389 38.487 -0.045 0.000 1.218 100 N HN 0.602 nan 8.380 nan 0.000 0.488 101 I N 2.345 122.887 120.570 -0.047 0.000 2.533 101 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 101 I C -0.656 175.411 176.117 -0.084 0.000 1.056 101 I CA -0.945 60.335 61.300 -0.034 0.000 1.057 101 I CB 2.306 40.307 38.000 0.001 0.000 1.240 101 I HN 0.106 nan 8.210 nan 0.000 0.423 102 V N 4.941 124.788 119.914 -0.112 0.000 2.384 102 V HA 0.328 4.447 4.120 -0.000 0.000 0.287 102 V C -0.337 175.536 176.094 -0.369 0.000 1.020 102 V CA -0.522 61.646 62.300 -0.220 0.000 0.850 102 V CB 1.475 33.169 31.823 -0.214 0.000 0.987 102 V HN 0.807 nan 8.190 nan 0.000 0.436 103 C N 5.210 124.300 119.300 -0.351 0.000 2.330 103 C HA 0.555 5.015 4.460 -0.000 0.000 0.344 103 C C 0.190 174.913 174.990 -0.444 0.000 1.273 103 C CA -0.794 58.021 59.018 -0.338 0.000 1.879 103 C CB -0.272 27.344 27.740 -0.208 0.000 2.376 103 C HN 0.782 nan 8.230 nan 0.000 0.534 104 H N 1.484 120.494 119.070 -0.100 0.000 2.463 104 H HA 0.366 4.921 4.556 -0.000 0.000 0.332 104 H C -0.020 175.154 175.328 -0.256 0.000 1.127 104 H CA -0.264 55.668 56.048 -0.194 0.000 1.238 104 H CB 0.989 30.598 29.762 -0.254 0.000 1.478 104 H HN 0.529 nan 8.280 nan 0.000 0.499 105 R N 1.867 122.266 120.500 -0.168 0.000 2.347 105 R HA 0.082 4.422 4.340 -0.000 0.000 0.304 105 R C -0.685 175.465 176.300 -0.250 0.000 1.072 105 R CA 0.198 56.219 56.100 -0.132 0.000 0.980 105 R CB 0.589 30.862 30.300 -0.045 0.000 0.986 105 R HN 0.542 nan 8.270 nan 0.000 0.448 106 W N 2.200 123.517 121.300 0.029 0.000 2.453 106 W HA 0.213 4.872 4.660 -0.000 0.000 0.310 106 W C -0.526 176.072 176.519 0.133 0.000 1.000 106 W CA -0.701 56.667 57.345 0.039 0.000 1.367 106 W CB 2.124 31.489 29.460 -0.157 0.000 1.269 106 W HN 0.366 nan 8.180 nan 0.000 0.418 107 T N 3.528 118.356 114.554 0.457 0.000 2.799 107 T HA 0.266 4.616 4.350 -0.000 0.000 0.286 107 T C 0.201 175.128 174.700 0.379 0.000 0.973 107 T CA -0.676 61.629 62.100 0.342 0.000 1.035 107 T CB 0.899 69.897 68.868 0.217 0.000 0.932 107 T HN 0.266 nan 8.240 nan 0.000 0.469 108 R N 3.595 124.283 120.500 0.313 0.000 2.538 108 R HA 0.117 4.457 4.340 -0.000 0.000 0.282 108 R C 0.228 176.519 176.300 -0.015 0.000 1.009 108 R CA 0.119 56.236 56.100 0.029 0.000 1.063 108 R CB 0.223 30.530 30.300 0.012 0.000 0.945 108 R HN 0.618 nan 8.270 nan 0.000 0.414 109 M N 3.187 122.715 119.600 -0.119 0.000 2.238 109 M HA 0.024 4.503 4.480 -0.000 0.000 0.347 109 M C -0.372 175.906 176.300 -0.037 0.000 1.173 109 M CA 0.494 55.758 55.300 -0.060 0.000 1.147 109 M CB 0.783 33.311 32.600 -0.120 0.000 1.547 109 M HN 0.491 nan 8.290 nan 0.000 0.455 110 D N 4.022 124.417 120.400 -0.009 0.000 2.280 110 D HA 0.370 5.009 4.640 -0.000 0.000 0.236 110 D C -0.693 175.606 176.300 -0.003 0.000 1.082 110 D CA -0.091 53.908 54.000 -0.000 0.000 0.834 110 D CB 1.427 42.233 40.800 0.009 0.000 1.100 110 D HN 0.266 nan 8.370 nan 0.000 0.486 111 I N 2.198 122.772 120.570 0.006 0.000 2.418 111 I HA 0.102 4.272 4.170 -0.000 0.000 0.287 111 I C 0.154 176.277 176.117 0.009 0.000 1.008 111 I CA -0.463 60.840 61.300 0.005 0.000 1.104 111 I CB 1.317 39.330 38.000 0.021 0.000 1.264 111 I HN 0.321 nan 8.210 nan 0.000 0.438 112 D N 5.278 125.680 120.400 0.004 0.000 2.723 112 D HA -0.179 4.461 4.640 -0.000 0.000 0.236 112 D C 1.294 177.595 176.300 0.002 0.000 1.138 112 D CA 1.477 55.479 54.000 0.003 0.000 0.676 112 D CB -0.877 39.925 40.800 0.003 0.000 1.069 112 D HN 1.139 nan 8.370 nan 0.000 0.430 113 G N -0.055 108.747 108.800 0.003 0.000 2.189 113 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.267 113 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.267 113 G C 0.233 175.134 174.900 0.000 0.000 0.975 113 G CA 1.146 46.248 45.100 0.004 0.000 0.644 113 G HN 0.739 nan 8.290 nan 0.000 0.537 114 K N -0.168 120.230 120.400 -0.004 0.000 2.324 114 K HA 0.649 4.969 4.320 -0.000 0.000 0.253 114 K C -3.243 173.346 176.600 -0.018 0.000 0.932 114 K CA -2.505 53.774 56.287 -0.013 0.000 0.799 114 K CB 2.832 35.318 32.500 -0.023 0.000 1.154 114 K HN -0.064 nan 8.250 nan 0.000 0.425 115 P HA -0.096 nan 4.420 nan 0.000 0.258 115 P C -0.772 176.482 177.300 -0.078 0.000 1.187 115 P CA 0.299 63.378 63.100 -0.036 0.000 0.767 115 P CB 0.084 31.767 31.700 -0.028 0.000 0.770 116 H N 7.020 125.981 119.070 -0.181 0.000 2.764 116 H HA 0.056 4.612 4.556 -0.000 0.000 0.341 116 H C -1.168 173.970 175.328 -0.317 0.000 1.072 116 H CA -1.441 54.449 56.048 -0.262 0.000 1.444 116 H CB 0.977 30.547 29.762 -0.320 0.000 1.458 116 H HN 0.297 nan 8.280 nan 0.000 0.572 117 P HA -0.135 nan 4.420 nan 0.000 0.218 117 P C 0.388 177.618 177.300 -0.117 0.000 1.148 117 P CA 1.659 64.563 63.100 -0.327 0.000 0.822 117 P CB 0.225 31.729 31.700 -0.327 0.000 0.784 118 H N -4.249 114.826 119.070 0.007 0.000 3.192 118 H HA 0.456 5.012 4.556 -0.000 0.000 0.247 118 H C -0.817 174.436 175.328 -0.124 0.000 1.203 118 H CA -0.373 55.686 56.048 0.019 0.000 0.973 118 H CB -0.094 29.734 29.762 0.110 0.000 2.500 118 H HN -0.157 nan 8.280 nan 0.000 0.678 119 S N 0.942 116.355 115.700 -0.478 0.000 2.526 119 S HA 0.690 5.160 4.470 -0.000 0.000 0.293 119 S C -1.037 173.092 174.600 -0.786 0.000 1.092 119 S CA -0.473 57.443 58.200 -0.474 0.000 0.980 119 S CB 1.692 64.602 63.200 -0.483 0.000 1.048 119 S HN 0.255 nan 8.310 nan 0.000 0.483 120 F N 0.986 120.913 119.950 -0.039 0.000 2.626 120 F HA 0.657 5.184 4.527 -0.000 0.000 0.311 120 F C -0.426 175.488 175.800 0.189 0.000 1.088 120 F CA -0.918 57.120 58.000 0.064 0.000 0.949 120 F CB 1.376 40.392 39.000 0.025 0.000 1.322 120 F HN 0.444 nan 8.300 nan 0.000 0.461 121 I N 1.461 122.328 120.570 0.496 0.000 2.647 121 I HA 0.543 4.713 4.170 -0.000 0.000 0.295 121 I C -0.861 175.508 176.117 0.421 0.000 1.078 121 I CA -1.062 60.490 61.300 0.420 0.000 1.048 121 I CB 1.742 39.868 38.000 0.209 0.000 1.239 121 I HN 0.647 nan 8.210 nan 0.000 0.421 122 R N 5.769 126.423 120.500 0.257 0.000 2.325 122 R HA 0.163 4.503 4.340 -0.000 0.000 0.323 122 R C -0.833 175.473 176.300 0.011 0.000 1.177 122 R CA -0.338 55.723 56.100 -0.064 0.000 1.018 122 R CB -0.126 29.980 30.300 -0.323 0.000 1.070 122 R HN 0.519 nan 8.270 nan 0.000 0.495 123 D N 3.639 124.065 120.400 0.044 0.000 2.563 123 D HA 0.173 4.813 4.640 -0.000 0.000 0.222 123 D C -1.017 175.299 176.300 0.027 0.000 1.145 123 D CA 0.065 54.094 54.000 0.050 0.000 1.001 123 D CB -0.067 40.780 40.800 0.079 0.000 1.049 123 D HN 0.611 nan 8.370 nan 0.000 0.515 124 S N 1.516 117.218 115.700 0.005 0.000 3.106 124 S HA -0.145 4.325 4.470 -0.000 0.000 0.834 124 S C 0.088 174.680 174.600 -0.014 0.000 0.974 124 S CA -0.507 57.695 58.200 0.003 0.000 1.309 124 S CB -0.468 62.745 63.200 0.021 0.000 0.923 124 S HN 0.276 nan 8.310 nan 0.000 0.250 125 E N 1.081 121.276 120.200 -0.008 0.000 2.476 125 E HA 0.149 4.499 4.350 -0.000 0.000 0.191 125 E C 0.887 177.493 176.600 0.010 0.000 1.064 125 E CA 0.464 56.860 56.400 -0.007 0.000 0.866 125 E CB -0.048 29.650 29.700 -0.005 0.000 0.952 125 E HN 0.705 nan 8.360 nan 0.000 0.492 126 E N 1.698 121.911 120.200 0.022 0.000 2.481 126 E HA -0.066 4.284 4.350 -0.000 0.000 0.263 126 E C -0.306 176.318 176.600 0.041 0.000 0.992 126 E CA 0.393 56.821 56.400 0.046 0.000 0.938 126 E CB 0.494 30.242 29.700 0.080 0.000 0.933 126 E HN -0.275 nan 8.360 nan 0.000 0.453 127 K N 3.300 123.723 120.400 0.037 0.000 2.340 127 K HA 0.399 4.718 4.320 -0.000 0.000 0.244 127 K C -0.559 176.067 176.600 0.044 0.000 0.973 127 K CA -0.832 55.444 56.287 -0.017 0.000 0.828 127 K CB 1.740 34.195 32.500 -0.075 0.000 1.226 127 K HN 0.509 nan 8.250 nan 0.000 0.437 128 R N 1.942 122.416 120.500 -0.043 0.000 2.387 128 R HA 0.350 4.690 4.340 -0.000 0.000 0.314 128 R C -0.829 175.397 176.300 -0.124 0.000 0.958 128 R CA -0.351 55.720 56.100 -0.049 0.000 0.846 128 R CB 0.690 30.807 30.300 -0.305 0.000 1.147 128 R HN 0.611 nan 8.270 nan 0.000 0.447 129 N N 2.712 121.349 118.700 -0.105 0.000 2.381 129 N HA 0.462 5.202 4.740 -0.000 0.000 0.294 129 N C -1.131 174.288 175.510 -0.152 0.000 1.216 129 N CA -0.630 52.341 53.050 -0.132 0.000 0.803 129 N CB 2.415 40.829 38.487 -0.122 0.000 1.372 129 N HN 0.386 nan 8.380 nan 0.000 0.500 130 V N -1.649 118.184 119.914 -0.134 0.000 2.971 130 V HA 0.593 4.713 4.120 -0.000 0.000 0.309 130 V C -1.061 174.970 176.094 -0.105 0.000 1.130 130 V CA -0.839 61.380 62.300 -0.136 0.000 0.964 130 V CB 1.959 33.698 31.823 -0.140 0.000 1.029 130 V HN 0.612 nan 8.190 nan 0.000 0.427 131 Q N 2.085 121.830 119.800 -0.091 0.000 2.333 131 Q HA 0.745 5.085 4.340 -0.000 0.000 0.268 131 Q C -1.579 174.401 176.000 -0.035 0.000 1.007 131 Q CA -0.460 55.310 55.803 -0.056 0.000 0.810 131 Q CB 1.932 30.641 28.738 -0.049 0.000 1.264 131 Q HN 0.882 nan 8.270 nan 0.000 0.452 132 V N 4.550 124.445 119.914 -0.033 0.000 2.444 132 V HA 0.463 4.583 4.120 -0.000 0.000 0.294 132 V C -0.922 175.168 176.094 -0.008 0.000 1.022 132 V CA -0.802 61.481 62.300 -0.028 0.000 0.850 132 V CB 1.883 33.659 31.823 -0.077 0.000 0.992 132 V HN 0.796 nan 8.190 nan 0.000 0.426 133 D N 4.038 124.449 120.400 0.019 0.000 2.381 133 D HA 0.415 5.055 4.640 -0.000 0.000 0.235 133 D C -0.700 175.568 176.300 -0.054 0.000 1.068 133 D CA -0.162 53.837 54.000 -0.001 0.000 0.832 133 D CB 2.619 43.495 40.800 0.127 0.000 1.101 133 D HN 0.255 nan 8.370 nan 0.000 0.515 134 V N 2.860 122.690 119.914 -0.140 0.000 2.334 134 V HA 0.285 4.405 4.120 -0.000 0.000 0.281 134 V C 0.129 176.161 176.094 -0.104 0.000 1.016 134 V CA -0.668 61.583 62.300 -0.082 0.000 0.832 134 V CB 1.702 33.487 31.823 -0.063 0.000 0.999 134 V HN 0.260 nan 8.190 nan 0.000 0.439 135 V N 3.915 123.803 119.914 -0.043 0.000 2.487 135 V HA 0.355 4.475 4.120 -0.000 0.000 0.298 135 V C 0.220 176.319 176.094 0.008 0.000 1.028 135 V CA -0.825 61.461 62.300 -0.022 0.000 0.860 135 V CB 1.903 33.727 31.823 0.002 0.000 0.991 135 V HN 0.878 nan 8.190 nan 0.000 0.427 136 E N 2.615 122.832 120.200 0.027 0.000 2.480 136 E HA 0.295 4.644 4.350 -0.000 0.000 0.258 136 E C 1.314 177.918 176.600 0.007 0.000 0.984 136 E CA 1.211 57.629 56.400 0.031 0.000 0.930 136 E CB 0.534 30.279 29.700 0.075 0.000 0.936 136 E HN 1.094 nan 8.360 nan 0.000 0.466 137 G N 4.211 113.015 108.800 0.007 0.000 2.234 137 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 137 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 137 G C 0.670 175.575 174.900 0.009 0.000 0.987 137 G CA 0.490 45.591 45.100 0.002 0.000 0.625 137 G HN 0.543 nan 8.290 nan 0.000 0.532 138 K N 0.537 120.946 120.400 0.014 0.000 2.469 138 K HA 0.475 4.795 4.320 -0.000 0.000 0.204 138 K C 1.345 177.964 176.600 0.031 0.000 1.047 138 K CA 0.637 56.936 56.287 0.019 0.000 1.072 138 K CB 1.058 33.568 32.500 0.017 0.000 0.863 138 K HN 1.593 nan 8.250 nan 0.000 0.530 139 G N 2.107 110.930 108.800 0.038 0.000 2.542 139 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 139 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 139 G C -0.642 174.299 174.900 0.069 0.000 1.286 139 G CA -0.598 44.541 45.100 0.064 0.000 0.904 139 G HN 0.150 nan 8.290 nan 0.000 0.577 140 I N 1.132 121.773 120.570 0.118 0.000 2.468 140 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 140 I C -1.313 174.897 176.117 0.156 0.000 1.039 140 I CA -0.692 60.687 61.300 0.131 0.000 1.074 140 I CB 2.032 40.129 38.000 0.162 0.000 1.228 140 I HN 0.327 nan 8.210 nan 0.000 0.436 141 D N 7.660 128.117 120.400 0.095 0.000 2.256 141 D HA 0.581 5.220 4.640 -0.000 0.000 0.240 141 D C -0.446 175.917 176.300 0.105 0.000 1.062 141 D CA -0.075 53.974 54.000 0.082 0.000 0.832 141 D CB 2.679 43.510 40.800 0.051 0.000 1.135 141 D HN 0.314 nan 8.370 nan 0.000 0.484 142 I N 1.931 122.600 120.570 0.165 0.000 2.466 142 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 142 I C 0.001 176.264 176.117 0.244 0.000 1.026 142 I CA -0.701 60.709 61.300 0.183 0.000 1.078 142 I CB 1.758 39.869 38.000 0.185 0.000 1.249 142 I HN -0.110 nan 8.210 nan 0.000 0.429 143 K N 4.513 124.962 120.400 0.082 0.000 2.307 143 K HA 0.572 4.892 4.320 -0.000 0.000 0.263 143 K C -0.816 175.688 176.600 -0.159 0.000 0.973 143 K CA -0.442 55.828 56.287 -0.027 0.000 0.846 143 K CB 2.075 34.527 32.500 -0.082 0.000 1.100 143 K HN 0.501 nan 8.250 nan 0.000 0.438 144 S N 0.944 116.408 115.700 -0.393 0.000 2.593 144 S HA 0.602 5.072 4.470 -0.000 0.000 0.297 144 S C -0.659 173.204 174.600 -1.227 0.000 1.112 144 S CA -0.796 57.010 58.200 -0.656 0.000 1.043 144 S CB 1.543 64.415 63.200 -0.547 0.000 1.054 144 S HN 0.715 nan 8.310 nan 0.000 0.516 145 S N 0.574 115.758 115.700 -0.860 0.000 2.588 145 S HA 0.735 5.205 4.470 -0.000 0.000 0.269 145 S C -1.520 173.012 174.600 -0.114 0.000 1.157 145 S CA -1.076 56.714 58.200 -0.684 0.000 0.824 145 S CB 0.498 63.481 63.200 -0.362 0.000 1.126 145 S HN 0.648 nan 8.310 nan 0.000 0.464 146 L N -0.437 120.868 121.223 0.136 0.000 2.341 146 L HA 1.039 5.379 4.340 -0.000 0.000 0.267 146 L C -0.296 176.630 176.870 0.093 0.000 1.009 146 L CA -0.586 54.403 54.840 0.248 0.000 0.819 146 L CB 1.731 44.029 42.059 0.399 0.000 1.323 146 L HN 1.090 nan 8.230 nan 0.000 0.425 147 S N -0.956 114.788 115.700 0.074 0.000 2.596 147 S HA 0.773 5.242 4.470 -0.000 0.000 0.270 147 S C 0.358 174.975 174.600 0.028 0.000 1.155 147 S CA -0.267 57.948 58.200 0.025 0.000 0.827 147 S CB 1.105 64.300 63.200 -0.008 0.000 1.130 147 S HN 2.253 nan 8.310 nan 0.000 0.467 148 G N -0.179 108.627 108.800 0.009 0.000 2.176 148 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.252 148 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.252 148 G C -0.311 174.591 174.900 0.004 0.000 1.024 148 G CA 0.304 45.406 45.100 0.004 0.000 0.755 148 G HN 1.377 nan 8.290 nan 0.000 0.507 149 L N 2.093 123.315 121.223 -0.001 0.000 2.282 149 L HA 0.662 5.002 4.340 -0.000 0.000 0.287 149 L C 0.340 177.166 176.870 -0.072 0.000 1.075 149 L CA -0.233 54.594 54.840 -0.021 0.000 0.839 149 L CB 0.701 42.752 42.059 -0.013 0.000 1.219 149 L HN 0.070 nan 8.230 nan 0.000 0.434 150 T N 5.411 119.923 114.554 -0.069 0.000 2.749 150 T HA 0.639 4.988 4.350 -0.000 0.000 0.287 150 T C -0.316 174.305 174.700 -0.132 0.000 0.970 150 T CA -0.289 61.757 62.100 -0.090 0.000 0.980 150 T CB 0.953 69.795 68.868 -0.043 0.000 0.924 150 T HN 0.503 nan 8.240 nan 0.000 0.456 151 V N 2.286 122.063 119.914 -0.227 0.000 3.102 151 V HA 0.910 5.030 4.120 -0.000 0.000 0.312 151 V C -1.113 174.861 176.094 -0.200 0.000 1.135 151 V CA -1.227 60.893 62.300 -0.301 0.000 1.022 151 V CB 2.166 33.569 31.823 -0.701 0.000 1.056 151 V HN 0.806 nan 8.190 nan 0.000 0.436 152 L N 1.973 123.188 121.223 -0.013 0.000 2.513 152 L HA 0.725 5.064 4.340 -0.000 0.000 0.261 152 L C -0.951 176.057 176.870 0.231 0.000 0.945 152 L CA -0.528 54.369 54.840 0.094 0.000 0.848 152 L CB 2.072 44.080 42.059 -0.086 0.000 1.334 152 L HN 1.049 nan 8.230 nan 0.000 0.407 153 K N 1.412 121.937 120.400 0.207 0.000 2.270 153 K HA 0.489 4.809 4.320 -0.000 0.000 0.255 153 K C -0.024 176.514 176.600 -0.103 0.000 0.936 153 K CA -0.267 56.020 56.287 -0.000 0.000 0.809 153 K CB 1.932 34.320 32.500 -0.186 0.000 1.131 153 K HN 0.550 nan 8.250 nan 0.000 0.427 154 S N 0.779 116.415 115.700 -0.108 0.000 2.558 154 S HA 0.004 4.474 4.470 -0.000 0.000 0.217 154 S C 0.665 175.204 174.600 -0.101 0.000 0.975 154 S CA 0.303 58.416 58.200 -0.146 0.000 0.912 154 S CB 0.006 63.137 63.200 -0.115 0.000 0.776 154 S HN 0.785 nan 8.310 nan 0.000 0.526 155 T N 0.419 114.929 114.554 -0.072 0.000 2.648 155 T HA 0.437 4.787 4.350 -0.000 0.000 0.304 155 T C -1.482 173.191 174.700 -0.045 0.000 1.312 155 T CA -0.431 61.651 62.100 -0.030 0.000 1.023 155 T CB 0.422 69.291 68.868 0.002 0.000 1.612 155 T HN 0.042 nan 8.240 nan 0.000 0.487 156 N N 0.300 118.997 118.700 -0.006 0.000 2.758 156 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 156 N C -1.115 174.366 175.510 -0.047 0.000 1.076 156 N CA 1.387 54.427 53.050 -0.017 0.000 0.696 156 N CB -1.155 37.302 38.487 -0.050 0.000 0.979 156 N HN 0.637 nan 8.380 nan 0.000 0.550 157 S N -0.504 115.192 115.700 -0.006 0.000 2.547 157 S HA 0.657 5.127 4.470 -0.000 0.000 0.281 157 S C -1.106 173.543 174.600 0.080 0.000 1.118 157 S CA -0.630 57.569 58.200 -0.002 0.000 0.947 157 S CB 1.349 64.523 63.200 -0.043 0.000 1.053 157 S HN 0.198 nan 8.310 nan 0.000 0.482 158 Q N 2.005 121.863 119.800 0.097 0.000 2.451 158 Q HA 0.622 4.962 4.340 -0.000 0.000 0.281 158 Q C -1.890 174.205 176.000 0.158 0.000 1.099 158 Q CA -0.838 55.049 55.803 0.140 0.000 0.806 158 Q CB 2.517 31.366 28.738 0.185 0.000 1.419 158 Q HN 0.634 nan 8.270 nan 0.000 0.427 159 F N 3.057 122.963 119.950 -0.073 0.000 3.287 159 F HA 0.408 4.935 4.527 0.000 0.000 0.379 159 F C -1.945 173.861 175.800 0.010 0.000 1.268 159 F CA -0.409 57.531 58.000 -0.099 0.000 1.220 159 F CB 0.848 39.826 39.000 -0.037 0.000 1.687 159 F HN 0.610 nan 8.300 nan 0.000 0.648 160 W N 2.932 123.872 121.300 -0.601 0.000 3.047 160 W HA 0.636 5.296 4.660 -0.001 0.000 0.341 160 W C 0.374 176.546 176.519 -0.578 0.000 1.225 160 W CA -1.382 55.545 57.345 -0.697 0.000 1.150 160 W CB 1.122 29.917 29.460 -1.109 0.000 1.470 160 W HN 1.104 nan 8.180 nan 0.000 0.578 161 G N 0.947 109.609 108.800 -0.231 0.000 2.143 161 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 161 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 161 G C -0.349 174.352 174.900 -0.330 0.000 0.991 161 G CA 0.366 45.351 45.100 -0.192 0.000 0.689 161 G HN 0.892 nan 8.290 nan 0.000 0.522 162 F N -0.964 118.778 119.950 -0.347 0.000 2.378 162 F HA 0.737 5.264 4.527 0.000 0.000 0.319 162 F C 0.867 176.613 175.800 -0.090 0.000 1.155 162 F CA -1.875 55.974 58.000 -0.250 0.000 1.157 162 F CB 0.593 39.408 39.000 -0.308 0.000 1.252 162 F HN 0.118 nan 8.300 nan 0.000 0.550 163 L N 2.818 124.153 121.223 0.187 0.000 2.578 163 L HA 0.171 4.511 4.340 -0.000 0.000 0.279 163 L C -0.333 176.646 176.870 0.181 0.000 1.227 163 L CA 0.322 55.239 54.840 0.128 0.000 0.900 163 L CB 0.127 42.261 42.059 0.125 0.000 1.144 163 L HN 0.714 nan 8.230 nan 0.000 0.496 164 R N 4.354 124.901 120.500 0.079 0.000 2.439 164 R HA 0.423 4.763 4.340 -0.000 0.000 0.310 164 R C -1.257 175.098 176.300 0.091 0.000 0.955 164 R CA -0.785 55.371 56.100 0.094 0.000 0.853 164 R CB 1.547 31.851 30.300 0.007 0.000 1.171 164 R HN 0.741 nan 8.270 nan 0.000 0.449 165 D N 0.600 121.076 120.400 0.126 0.000 2.958 165 D HA -0.036 4.603 4.640 -0.000 0.000 0.306 165 D C 0.595 176.946 176.300 0.086 0.000 1.226 165 D CA -0.641 53.427 54.000 0.113 0.000 1.032 165 D CB 0.093 40.987 40.800 0.157 0.000 1.400 165 D HN 0.366 nan 8.370 nan 0.000 0.587 166 E N -0.475 119.744 120.200 0.033 0.000 2.516 166 E HA -0.133 4.217 4.350 -0.000 0.000 0.199 166 E C 0.469 176.901 176.600 -0.280 0.000 1.069 166 E CA 0.724 57.046 56.400 -0.130 0.000 0.876 166 E CB -0.523 29.051 29.700 -0.211 0.000 0.843 166 E HN 0.574 nan 8.360 nan 0.000 0.530 167 Y N 1.102 121.427 120.300 0.041 0.000 2.457 167 Y HA 0.189 4.739 4.550 -0.000 0.000 0.263 167 Y C 0.614 176.545 175.900 0.052 0.000 1.164 167 Y CA 0.175 58.300 58.100 0.041 0.000 1.274 167 Y CB 0.768 39.251 38.460 0.038 0.000 1.097 167 Y HN -0.144 nan 8.280 nan 0.000 0.523 168 T N 0.071 114.727 114.554 0.171 0.000 2.767 168 T HA 0.221 4.571 4.350 -0.000 0.000 0.288 168 T C 1.079 175.854 174.700 0.123 0.000 0.963 168 T CA -0.003 62.200 62.100 0.170 0.000 1.019 168 T CB 1.294 70.290 68.868 0.214 0.000 0.923 168 T HN 0.344 nan 8.240 nan 0.000 0.468 169 T N 0.276 114.898 114.554 0.113 0.000 2.958 169 T HA 0.220 4.570 4.350 -0.000 0.000 0.256 169 T C 0.535 175.294 174.700 0.099 0.000 0.983 169 T CA -0.450 61.698 62.100 0.081 0.000 0.924 169 T CB -0.105 68.788 68.868 0.040 0.000 1.136 169 T HN 0.319 nan 8.240 nan 0.000 0.506 170 L N 3.091 124.395 121.223 0.135 0.000 2.499 170 L HA 0.341 4.681 4.340 -0.000 0.000 0.273 170 L C -0.034 177.013 176.870 0.294 0.000 1.195 170 L CA -0.005 54.921 54.840 0.143 0.000 0.882 170 L CB 0.207 42.292 42.059 0.043 0.000 1.133 170 L HN 0.073 nan 8.230 nan 0.000 0.483 171 K N 4.628 125.154 120.400 0.211 0.000 2.218 171 K HA 0.219 4.539 4.320 -0.000 0.000 0.276 171 K C -0.225 176.560 176.600 0.308 0.000 1.022 171 K CA -0.523 55.898 56.287 0.222 0.000 0.946 171 K CB 0.667 33.256 32.500 0.148 0.000 1.000 171 K HN 0.632 nan 8.250 nan 0.000 0.468 172 E N 0.920 121.245 120.200 0.207 0.000 2.418 172 E HA 0.009 4.359 4.350 -0.000 0.000 0.261 172 E C -0.204 176.431 176.600 0.058 0.000 1.070 172 E CA 0.427 56.866 56.400 0.064 0.000 0.931 172 E CB 1.000 30.589 29.700 -0.185 0.000 0.954 172 E HN 0.349 nan 8.360 nan 0.000 0.439 173 T N 1.409 115.902 114.554 -0.102 0.000 2.923 173 T HA 0.273 4.623 4.350 -0.000 0.000 0.311 173 T C -0.932 173.744 174.700 -0.039 0.000 1.183 173 T CA -0.635 61.525 62.100 0.099 0.000 1.020 173 T CB 0.662 69.658 68.868 0.214 0.000 1.165 173 T HN 0.567 nan 8.240 nan 0.000 0.482 174 W N 1.939 123.359 121.300 0.200 0.000 2.862 174 W HA 0.303 4.963 4.660 -0.001 0.000 0.376 174 W C -0.052 176.563 176.519 0.161 0.000 1.028 174 W CA -0.296 57.166 57.345 0.195 0.000 1.757 174 W CB 0.722 30.208 29.460 0.043 0.000 1.128 174 W HN 0.596 nan 8.180 nan 0.000 0.566 175 D N 1.016 121.604 120.400 0.314 0.000 2.452 175 D HA 0.169 4.809 4.640 -0.000 0.000 0.226 175 D C -0.460 175.957 176.300 0.195 0.000 1.366 175 D CA 0.002 54.134 54.000 0.220 0.000 0.986 175 D CB 0.964 41.886 40.800 0.203 0.000 1.420 175 D HN 0.038 nan 8.370 nan 0.000 0.583 176 R N 2.005 122.592 120.500 0.145 0.000 2.869 176 R HA 0.702 5.042 4.340 -0.000 0.000 0.263 176 R C -0.553 175.760 176.300 0.022 0.000 1.066 176 R CA -0.989 55.187 56.100 0.127 0.000 0.960 176 R CB 0.915 31.313 30.300 0.164 0.000 1.221 176 R HN 0.152 nan 8.270 nan 0.000 0.474 177 I N 1.335 121.880 120.570 -0.042 0.000 2.474 177 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 177 I C -0.592 175.490 176.117 -0.059 0.000 1.048 177 I CA -0.796 60.408 61.300 -0.161 0.000 1.383 177 I CB 1.377 39.141 38.000 -0.393 0.000 1.412 177 I HN 0.385 nan 8.210 nan 0.000 0.531 178 L N 6.465 127.651 121.223 -0.062 0.000 2.356 178 L HA 0.632 4.972 4.340 -0.000 0.000 0.277 178 L C -0.648 176.294 176.870 0.119 0.000 0.996 178 L CA 0.238 55.097 54.840 0.031 0.000 0.822 178 L CB 1.717 43.782 42.059 0.010 0.000 1.256 178 L HN 0.556 nan 8.230 nan 0.000 0.413 179 S N 3.032 118.789 115.700 0.096 0.000 2.540 179 S HA 0.864 5.334 4.470 -0.000 0.000 0.275 179 S C -0.963 173.658 174.600 0.034 0.000 1.123 179 S CA -0.184 58.059 58.200 0.071 0.000 0.907 179 S CB 1.506 64.728 63.200 0.037 0.000 1.081 179 S HN 0.944 nan 8.310 nan 0.000 0.476 180 T N 1.893 116.418 114.554 -0.048 0.000 2.792 180 T HA 0.494 4.844 4.350 -0.000 0.000 0.303 180 T C -2.381 172.259 174.700 -0.100 0.000 1.310 180 T CA -0.612 61.447 62.100 -0.068 0.000 1.007 180 T CB 1.439 70.278 68.868 -0.050 0.000 1.335 180 T HN 0.595 nan 8.240 nan 0.000 0.504 181 D N 2.176 122.538 120.400 -0.064 0.000 2.381 181 D HA 0.433 5.073 4.640 -0.000 0.000 0.235 181 D C -0.219 176.061 176.300 -0.033 0.000 1.068 181 D CA -0.153 53.814 54.000 -0.055 0.000 0.832 181 D CB 1.807 42.586 40.800 -0.034 0.000 1.101 181 D HN 0.303 nan 8.370 nan 0.000 0.515 182 V N 2.502 122.395 119.914 -0.035 0.000 2.488 182 V HA 0.115 4.235 4.120 -0.000 0.000 0.277 182 V C 0.355 176.464 176.094 0.026 0.000 1.046 182 V CA -0.151 62.165 62.300 0.025 0.000 0.986 182 V CB 1.313 33.161 31.823 0.042 0.000 0.989 182 V HN 0.430 nan 8.190 nan 0.000 0.475 183 D N 3.916 124.334 120.400 0.029 0.000 2.425 183 D HA 0.648 5.288 4.640 -0.000 0.000 0.240 183 D C -0.526 175.707 176.300 -0.113 0.000 1.080 183 D CA -0.160 53.828 54.000 -0.021 0.000 0.836 183 D CB 1.834 42.623 40.800 -0.019 0.000 1.125 183 D HN 0.712 nan 8.370 nan 0.000 0.525 184 A N 2.909 125.624 122.820 -0.175 0.000 2.356 184 A HA 0.707 5.027 4.320 -0.000 0.000 0.310 184 A C -0.537 176.958 177.584 -0.147 0.000 1.075 184 A CA -0.578 51.204 52.037 -0.425 0.000 0.746 184 A CB 1.577 20.232 19.000 -0.575 0.000 1.221 184 A HN 0.391 nan 8.150 nan 0.000 0.443 185 T N 2.268 116.724 114.554 -0.163 0.000 2.848 185 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 185 T C -1.016 173.677 174.700 -0.012 0.000 0.995 185 T CA -0.085 61.888 62.100 -0.211 0.000 0.970 185 T CB 0.634 69.385 68.868 -0.195 0.000 0.976 185 T HN 0.745 nan 8.240 nan 0.000 0.441 186 W N 2.208 123.416 121.300 -0.154 0.000 2.587 186 W HA 0.750 5.410 4.660 -0.000 0.000 0.324 186 W C -0.404 175.964 176.519 -0.252 0.000 1.040 186 W CA -1.193 56.010 57.345 -0.236 0.000 1.222 186 W CB 0.775 30.043 29.460 -0.320 0.000 1.381 186 W HN 0.525 nan 8.180 nan 0.000 0.483 187 Q N 3.007 122.738 119.800 -0.116 0.000 2.314 187 Q HA 0.344 4.684 4.340 -0.000 0.000 0.259 187 Q C -1.100 174.817 176.000 -0.138 0.000 0.951 187 Q CA -0.498 55.243 55.803 -0.103 0.000 0.909 187 Q CB 0.976 29.686 28.738 -0.046 0.000 1.236 187 Q HN 0.636 nan 8.270 nan 0.000 0.444 188 W N 3.598 124.917 121.300 0.031 0.000 2.184 188 W HA 0.218 4.878 4.660 0.000 0.000 0.338 188 W C 0.276 176.668 176.519 -0.213 0.000 1.257 188 W CA -0.418 56.912 57.345 -0.025 0.000 1.243 188 W CB 0.625 30.126 29.460 0.068 0.000 1.122 188 W HN 0.527 nan 8.180 nan 0.000 0.585 189 K N 2.389 122.758 120.400 -0.051 0.000 2.440 189 K HA -0.053 4.267 4.320 -0.000 0.000 0.270 189 K C 0.417 176.747 176.600 -0.450 0.000 0.980 189 K CA -0.476 55.699 56.287 -0.186 0.000 0.953 189 K CB 0.421 32.839 32.500 -0.137 0.000 0.925 189 K HN 0.492 nan 8.250 nan 0.000 0.497 190 N N 1.606 120.144 118.700 -0.270 0.000 2.412 190 N HA -0.045 4.694 4.740 -0.000 0.000 0.254 190 N C -1.212 174.123 175.510 -0.291 0.000 1.232 190 N CA 0.105 53.016 53.050 -0.231 0.000 0.880 190 N CB 0.199 38.643 38.487 -0.072 0.000 1.076 190 N HN 0.347 nan 8.380 nan 0.000 0.458 191 F N 0.500 120.502 119.950 0.087 0.000 2.458 191 F HA 0.198 4.725 4.527 -0.000 0.000 0.330 191 F C 1.769 177.605 175.800 0.061 0.000 1.082 191 F CA -0.825 57.226 58.000 0.087 0.000 0.995 191 F CB 1.673 40.728 39.000 0.092 0.000 1.170 191 F HN 0.526 nan 8.300 nan 0.000 0.478 192 S N 0.041 115.899 115.700 0.265 0.000 2.453 192 S HA 0.447 4.916 4.470 -0.000 0.000 0.231 192 S C 0.788 175.457 174.600 0.114 0.000 1.005 192 S CA 0.535 58.822 58.200 0.145 0.000 0.949 192 S CB -0.346 62.922 63.200 0.112 0.000 0.774 192 S HN 1.101 nan 8.310 nan 0.000 0.510 193 G N -0.265 108.612 108.800 0.128 0.000 2.327 193 G HA2 0.322 4.282 3.960 -0.000 0.000 0.291 193 G HA3 0.322 4.282 3.960 -0.000 0.000 0.291 193 G C -0.132 174.785 174.900 0.030 0.000 1.290 193 G CA -0.315 44.824 45.100 0.066 0.000 0.857 193 G HN 0.127 nan 8.290 nan 0.000 0.520 194 L N 0.182 121.401 121.223 -0.007 0.000 2.083 194 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 194 L C 3.007 179.843 176.870 -0.056 0.000 1.083 194 L CA 2.311 57.125 54.840 -0.042 0.000 0.752 194 L CB -0.159 41.875 42.059 -0.043 0.000 0.899 194 L HN 0.831 nan 8.230 nan 0.000 0.433 195 Q N -0.091 119.687 119.800 -0.037 0.000 2.096 195 Q HA -0.302 4.038 4.340 -0.000 0.000 0.204 195 Q C 2.007 177.964 176.000 -0.071 0.000 0.982 195 Q CA 2.064 57.838 55.803 -0.049 0.000 0.850 195 Q CB -0.010 28.709 28.738 -0.031 0.000 0.901 195 Q HN 0.515 nan 8.270 nan 0.000 0.422 196 E N -0.749 119.429 120.200 -0.037 0.000 2.072 196 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 196 E C 1.997 178.491 176.600 -0.176 0.000 0.985 196 E CA 1.125 57.508 56.400 -0.029 0.000 0.801 196 E CB 0.174 29.968 29.700 0.158 0.000 0.750 196 E HN 0.249 nan 8.360 nan 0.000 0.452 197 V N 1.244 120.992 119.914 -0.277 0.000 2.287 197 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 197 V C 2.418 178.396 176.094 -0.195 0.000 1.053 197 V CA 2.095 64.137 62.300 -0.430 0.000 1.027 197 V CB -0.541 31.095 31.823 -0.312 0.000 0.646 197 V HN 0.269 nan 8.190 nan 0.000 0.447 198 R N 0.669 121.085 120.500 -0.140 0.000 2.105 198 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 198 R C 2.532 178.737 176.300 -0.159 0.000 1.135 198 R CA 1.715 57.751 56.100 -0.106 0.000 0.967 198 R CB -0.527 29.721 30.300 -0.087 0.000 0.861 198 R HN 0.712 nan 8.270 nan 0.000 0.442 199 S N -0.193 115.364 115.700 -0.238 0.000 2.474 199 S HA -0.104 4.365 4.470 -0.000 0.000 0.235 199 S C 1.238 175.551 174.600 -0.478 0.000 0.997 199 S CA 0.775 58.771 58.200 -0.341 0.000 0.949 199 S CB -0.077 62.886 63.200 -0.395 0.000 0.766 199 S HN 0.385 nan 8.310 nan 0.000 0.517 200 H N 0.031 118.926 119.070 -0.292 0.000 2.594 200 H HA 0.400 4.956 4.556 -0.000 0.000 0.279 200 H C 1.756 176.673 175.328 -0.686 0.000 1.042 200 H CA 0.027 55.805 56.048 -0.451 0.000 1.177 200 H CB 0.249 29.672 29.762 -0.565 0.000 1.524 200 H HN 0.245 nan 8.280 nan 0.000 0.537 201 V N 2.123 121.848 119.914 -0.314 0.000 2.278 201 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 201 V C -0.458 175.535 176.094 -0.168 0.000 1.062 201 V CA 2.169 64.373 62.300 -0.161 0.000 1.038 201 V CB -1.034 30.788 31.823 -0.002 0.000 0.646 201 V HN 0.353 nan 8.190 nan 0.000 0.447 202 P HA -0.128 nan 4.420 nan 0.000 0.220 202 P C 1.382 178.658 177.300 -0.040 0.000 1.148 202 P CA 1.221 64.293 63.100 -0.047 0.000 0.803 202 P CB -0.107 31.574 31.700 -0.032 0.000 0.782 203 K N -1.765 118.533 120.400 -0.170 0.000 2.283 203 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 203 K C 1.611 178.271 176.600 0.101 0.000 1.048 203 K CA 0.983 57.235 56.287 -0.059 0.000 0.948 203 K CB -0.454 31.996 32.500 -0.083 0.000 0.742 203 K HN 0.145 nan 8.250 nan 0.000 0.458 204 F N 2.019 122.060 119.950 0.152 0.000 2.098 204 F HA -0.123 4.403 4.527 -0.000 0.000 0.294 204 F C 1.978 177.999 175.800 0.368 0.000 1.107 204 F CA 1.113 59.258 58.000 0.242 0.000 1.234 204 F CB -0.644 38.373 39.000 0.029 0.000 1.002 204 F HN -0.032 nan 8.300 nan 0.000 0.472 205 D N 0.004 120.659 120.400 0.426 0.000 2.144 205 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 205 D C 2.312 178.863 176.300 0.419 0.000 0.978 205 D CA 1.307 55.548 54.000 0.402 0.000 0.833 205 D CB -0.558 40.397 40.800 0.258 0.000 0.961 205 D HN 0.202 nan 8.370 nan 0.000 0.470 206 A N 0.125 123.119 122.820 0.291 0.000 1.930 206 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 206 A C 2.330 180.017 177.584 0.172 0.000 1.175 206 A CA 1.848 54.005 52.037 0.199 0.000 0.627 206 A CB -0.731 18.349 19.000 0.132 0.000 0.815 206 A HN 0.199 nan 8.150 nan 0.000 0.443 207 T N -1.760 112.949 114.554 0.259 0.000 2.857 207 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 207 T C 1.462 176.124 174.700 -0.063 0.000 1.048 207 T CA 1.243 63.398 62.100 0.092 0.000 1.139 207 T CB -0.322 68.702 68.868 0.261 0.000 0.874 207 T HN 0.748 nan 8.240 nan 0.000 0.455 208 W N 2.449 123.846 121.300 0.162 0.000 2.333 208 W HA -0.153 4.507 4.660 0.000 0.000 0.316 208 W C 2.517 179.044 176.519 0.013 0.000 1.215 208 W CA 1.456 58.924 57.345 0.205 0.000 1.278 208 W CB -0.641 29.078 29.460 0.431 0.000 1.154 208 W HN 0.218 nan 8.180 nan 0.000 0.486 209 A N -0.204 122.574 122.820 -0.069 0.000 1.908 209 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 209 A C 1.917 179.285 177.584 -0.360 0.000 1.181 209 A CA 2.528 54.345 52.037 -0.366 0.000 0.627 209 A CB -1.412 17.592 19.000 0.006 0.000 0.818 209 A HN 0.364 nan 8.150 nan 0.000 0.445 210 T N 0.067 114.466 114.554 -0.259 0.000 2.777 210 T HA 0.021 4.371 4.350 -0.000 0.000 0.266 210 T C 2.249 176.740 174.700 -0.348 0.000 1.040 210 T CA 1.506 63.455 62.100 -0.252 0.000 1.141 210 T CB -0.433 68.311 68.868 -0.206 0.000 0.868 210 T HN 0.604 nan 8.240 nan 0.000 0.444 211 A N 1.617 124.116 122.820 -0.534 0.000 1.883 211 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 211 A C 2.288 179.641 177.584 -0.385 0.000 1.186 211 A CA 1.881 53.568 52.037 -0.584 0.000 0.624 211 A CB -0.588 17.707 19.000 -1.174 0.000 0.822 211 A HN 0.411 nan 8.150 nan 0.000 0.444 212 R N -0.381 119.821 120.500 -0.496 0.000 2.073 212 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 212 R C 2.291 178.442 176.300 -0.248 0.000 1.134 212 R CA 1.762 57.625 56.100 -0.395 0.000 0.952 212 R CB -0.280 29.620 30.300 -0.666 0.000 0.850 212 R HN 0.748 nan 8.270 nan 0.000 0.433 213 E N -0.214 119.834 120.200 -0.253 0.000 2.072 213 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 213 E C 1.847 178.384 176.600 -0.105 0.000 0.985 213 E CA 1.392 57.700 56.400 -0.154 0.000 0.801 213 E CB 0.102 29.716 29.700 -0.143 0.000 0.750 213 E HN 0.209 nan 8.360 nan 0.000 0.452 214 V N 0.963 120.805 119.914 -0.120 0.000 2.343 214 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 214 V C 2.395 178.466 176.094 -0.038 0.000 1.051 214 V CA 2.179 64.430 62.300 -0.081 0.000 1.036 214 V CB -0.681 31.082 31.823 -0.101 0.000 0.654 214 V HN 0.403 nan 8.190 nan 0.000 0.451 215 T N 0.343 114.883 114.554 -0.023 0.000 2.652 215 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 215 T C 1.856 176.583 174.700 0.044 0.000 1.039 215 T CA 1.713 63.837 62.100 0.041 0.000 1.153 215 T CB -0.284 68.627 68.868 0.072 0.000 0.863 215 T HN 0.294 nan 8.240 nan 0.000 0.428 216 L N 0.409 121.636 121.223 0.007 0.000 2.027 216 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 216 L C 2.715 179.634 176.870 0.082 0.000 1.074 216 L CA 1.349 56.211 54.840 0.038 0.000 0.745 216 L CB -0.447 41.606 42.059 -0.009 0.000 0.898 216 L HN 0.205 nan 8.230 nan 0.000 0.433 217 K N -0.259 120.158 120.400 0.029 0.000 2.026 217 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 217 K C 2.015 178.630 176.600 0.024 0.000 1.048 217 K CA 1.973 58.272 56.287 0.019 0.000 0.929 217 K CB -0.045 32.449 32.500 -0.011 0.000 0.713 217 K HN 0.189 nan 8.250 nan 0.000 0.439 218 T N 0.642 115.208 114.554 0.021 0.000 2.821 218 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 218 T C 1.387 176.101 174.700 0.023 0.000 1.046 218 T CA 1.310 63.413 62.100 0.003 0.000 1.139 218 T CB -0.344 68.511 68.868 -0.021 0.000 0.871 218 T HN 0.286 nan 8.240 nan 0.000 0.454 219 F N 2.179 122.094 119.950 -0.057 0.000 2.102 219 F HA 0.028 4.555 4.527 0.000 0.000 0.298 219 F C 2.421 178.197 175.800 -0.039 0.000 1.105 219 F CA 1.083 59.052 58.000 -0.052 0.000 1.239 219 F CB -0.527 38.446 39.000 -0.045 0.000 0.991 219 F HN 0.134 nan 8.300 nan 0.000 0.474 220 A N -0.303 122.553 122.820 0.060 0.000 1.929 220 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 220 A C 2.059 179.587 177.584 -0.094 0.000 1.176 220 A CA 1.736 53.756 52.037 -0.027 0.000 0.628 220 A CB -0.627 18.412 19.000 0.065 0.000 0.816 220 A HN 0.560 nan 8.150 nan 0.000 0.444 221 E N -0.572 119.590 120.200 -0.064 0.000 2.364 221 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 221 E C -0.297 176.261 176.600 -0.070 0.000 0.990 221 E CA -0.119 56.247 56.400 -0.056 0.000 0.886 221 E CB 0.123 29.806 29.700 -0.029 0.000 0.866 221 E HN 0.483 nan 8.360 nan 0.000 0.493 222 D N 1.364 121.707 120.400 -0.095 0.000 2.417 222 D HA -0.023 4.617 4.640 -0.000 0.000 0.250 222 D C -0.526 175.718 176.300 -0.094 0.000 1.166 222 D CA 0.105 54.055 54.000 -0.082 0.000 0.881 222 D CB 0.378 41.126 40.800 -0.087 0.000 1.164 222 D HN -0.135 nan 8.370 nan 0.000 0.467 223 N N 2.322 120.995 118.700 -0.046 0.000 2.448 223 N HA 0.066 4.806 4.740 -0.000 0.000 0.250 223 N C -0.871 174.628 175.510 -0.018 0.000 1.136 223 N CA -0.216 52.819 53.050 -0.025 0.000 0.953 223 N CB 0.317 38.817 38.487 0.022 0.000 1.251 223 N HN 0.169 nan 8.380 nan 0.000 0.502 224 S N 2.769 118.438 115.700 -0.051 0.000 2.505 224 S HA 0.368 4.838 4.470 -0.000 0.000 0.276 224 S C 1.138 175.727 174.600 -0.019 0.000 1.274 224 S CA -0.465 57.703 58.200 -0.052 0.000 1.053 224 S CB 0.895 64.033 63.200 -0.103 0.000 0.919 224 S HN 0.639 nan 8.310 nan 0.000 0.490 225 A N 3.979 126.779 122.820 -0.034 0.000 2.081 225 A HA 0.415 4.735 4.320 -0.000 0.000 0.214 225 A C 0.808 178.387 177.584 -0.009 0.000 1.158 225 A CA 0.688 52.676 52.037 -0.082 0.000 0.724 225 A CB -0.373 18.547 19.000 -0.134 0.000 0.826 225 A HN 1.529 nan 8.150 nan 0.000 0.463 226 S N -3.817 111.898 115.700 0.025 0.000 2.633 226 S HA 0.283 4.752 4.470 -0.000 0.000 0.271 226 S C 0.380 174.964 174.600 -0.026 0.000 1.112 226 S CA -0.016 58.219 58.200 0.059 0.000 0.828 226 S CB 0.522 63.806 63.200 0.139 0.000 1.086 226 S HN 0.284 nan 8.310 nan 0.000 0.461 227 V N 1.664 121.531 119.914 -0.079 0.000 2.332 227 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 227 V C 2.763 178.839 176.094 -0.030 0.000 1.055 227 V CA 2.608 64.877 62.300 -0.051 0.000 1.038 227 V CB -1.309 30.471 31.823 -0.071 0.000 0.651 227 V HN 0.892 nan 8.190 nan 0.000 0.450 228 Q N 0.334 120.120 119.800 -0.024 0.000 2.077 228 Q HA -0.215 4.124 4.340 -0.000 0.000 0.206 228 Q C 2.310 178.320 176.000 0.016 0.000 0.989 228 Q CA 2.414 58.218 55.803 0.001 0.000 0.853 228 Q CB -0.717 28.024 28.738 0.005 0.000 0.907 228 Q HN 0.677 nan 8.270 nan 0.000 0.418 229 A N -0.628 122.193 122.820 0.001 0.000 1.968 229 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 229 A C 2.186 179.784 177.584 0.023 0.000 1.169 229 A CA 1.654 53.696 52.037 0.007 0.000 0.638 229 A CB -0.600 18.385 19.000 -0.025 0.000 0.812 229 A HN 0.373 nan 8.150 nan 0.000 0.446 230 T N 0.760 115.305 114.554 -0.014 0.000 2.857 230 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 230 T C 1.998 176.639 174.700 -0.097 0.000 1.048 230 T CA 1.739 63.814 62.100 -0.042 0.000 1.139 230 T CB -0.376 68.465 68.868 -0.046 0.000 0.874 230 T HN 0.738 nan 8.240 nan 0.000 0.455 231 M N -0.224 119.302 119.600 -0.124 0.000 2.229 231 M HA 0.033 4.513 4.480 -0.000 0.000 0.264 231 M C 2.194 178.329 176.300 -0.275 0.000 1.063 231 M CA 1.492 56.596 55.300 -0.326 0.000 1.114 231 M CB -0.793 31.655 32.600 -0.253 0.000 1.387 231 M HN 0.148 nan 8.290 nan 0.000 0.420 232 Y N 1.697 121.900 120.300 -0.163 0.000 2.181 232 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 232 Y C 2.103 177.943 175.900 -0.099 0.000 1.146 232 Y CA 1.890 59.931 58.100 -0.098 0.000 1.164 232 Y CB -0.124 38.302 38.460 -0.057 0.000 0.982 232 Y HN 0.212 nan 8.280 nan 0.000 0.515 233 K N -0.381 119.994 120.400 -0.042 0.000 2.097 233 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 233 K C 2.082 178.575 176.600 -0.178 0.000 1.049 233 K CA 1.991 58.225 56.287 -0.089 0.000 0.933 233 K CB -0.242 32.243 32.500 -0.024 0.000 0.717 233 K HN 0.413 nan 8.250 nan 0.000 0.442 234 M N 0.249 119.710 119.600 -0.232 0.000 2.065 234 M HA -0.184 4.295 4.480 -0.000 0.000 0.259 234 M C 2.472 178.684 176.300 -0.147 0.000 1.069 234 M CA 1.831 56.994 55.300 -0.228 0.000 1.110 234 M CB -0.414 31.908 32.600 -0.464 0.000 1.328 234 M HN 0.202 nan 8.290 nan 0.000 0.405 235 A N -0.209 122.502 122.820 -0.183 0.000 1.933 235 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 235 A C 1.973 179.443 177.584 -0.189 0.000 1.175 235 A CA 1.914 53.927 52.037 -0.039 0.000 0.628 235 A CB -0.811 18.168 19.000 -0.034 0.000 0.814 235 A HN 0.576 nan 8.150 nan 0.000 0.444 236 E N -0.248 119.734 120.200 -0.363 0.000 2.058 236 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 236 E C 2.160 178.655 176.600 -0.175 0.000 0.997 236 E CA 1.672 57.879 56.400 -0.323 0.000 0.801 236 E CB -0.159 29.309 29.700 -0.387 0.000 0.746 236 E HN 0.776 nan 8.360 nan 0.000 0.450 237 Q N -0.016 119.695 119.800 -0.148 0.000 2.119 237 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 237 Q C 2.326 178.255 176.000 -0.119 0.000 0.972 237 Q CA 1.392 57.128 55.803 -0.111 0.000 0.847 237 Q CB -0.053 28.628 28.738 -0.096 0.000 0.903 237 Q HN 0.402 nan 8.270 nan 0.000 0.433 238 I N 0.515 121.006 120.570 -0.131 0.000 2.226 238 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 238 I C 2.099 178.114 176.117 -0.170 0.000 1.100 238 I CA 1.098 62.292 61.300 -0.177 0.000 1.374 238 I CB -0.195 37.684 38.000 -0.202 0.000 1.057 238 I HN 0.208 nan 8.210 nan 0.000 0.413 239 L N 0.359 121.500 121.223 -0.137 0.000 2.131 239 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 239 L C 2.720 179.533 176.870 -0.095 0.000 1.092 239 L CA 1.126 55.895 54.840 -0.117 0.000 0.759 239 L CB -0.536 41.464 42.059 -0.099 0.000 0.903 239 L HN 0.257 nan 8.230 nan 0.000 0.435 240 A N -0.233 122.533 122.820 -0.090 0.000 1.968 240 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 240 A C 2.242 179.788 177.584 -0.064 0.000 1.169 240 A CA 0.943 52.940 52.037 -0.067 0.000 0.638 240 A CB -0.242 18.721 19.000 -0.061 0.000 0.812 240 A HN 0.331 nan 8.150 nan 0.000 0.446 241 R N -1.585 118.865 120.500 -0.084 0.000 2.300 241 R HA 0.104 4.444 4.340 -0.000 0.000 0.199 241 R C 0.004 176.261 176.300 -0.072 0.000 0.920 241 R CA 0.379 56.433 56.100 -0.076 0.000 1.046 241 R CB 0.252 30.496 30.300 -0.094 0.000 0.984 241 R HN 0.462 nan 8.270 nan 0.000 0.493 242 Q N 0.246 119.994 119.800 -0.088 0.000 2.374 242 Q HA 0.101 4.441 4.340 -0.000 0.000 0.250 242 Q C -0.195 175.767 176.000 -0.063 0.000 0.918 242 Q CA -0.216 55.546 55.803 -0.068 0.000 0.778 242 Q CB 1.394 30.060 28.738 -0.121 0.000 1.328 242 Q HN -0.179 nan 8.270 nan 0.000 0.445 243 Q N 3.051 122.844 119.800 -0.012 0.000 2.378 243 Q HA 0.033 4.373 4.340 -0.000 0.000 0.205 243 Q C 0.552 176.553 176.000 0.002 0.000 0.954 243 Q CA 0.462 56.260 55.803 -0.008 0.000 0.901 243 Q CB 0.383 29.128 28.738 0.013 0.000 0.981 243 Q HN 0.595 nan 8.270 nan 0.000 0.483 244 L N 0.284 121.532 121.223 0.041 0.000 2.552 244 L HA 0.034 4.374 4.340 -0.000 0.000 0.227 244 L C 0.465 177.350 176.870 0.024 0.000 1.146 244 L CA 0.343 55.246 54.840 0.105 0.000 0.858 244 L CB -0.168 42.073 42.059 0.305 0.000 0.969 244 L HN 0.052 nan 8.230 nan 0.000 0.451 245 I N -0.176 120.296 120.570 -0.163 0.000 2.441 245 I HA 0.039 4.209 4.170 -0.000 0.000 0.287 245 I C 1.536 177.575 176.117 -0.130 0.000 1.049 245 I CA 0.260 61.400 61.300 -0.266 0.000 1.381 245 I CB 0.831 38.633 38.000 -0.330 0.000 1.409 245 I HN 0.268 nan 8.210 nan 0.000 0.523 246 E N 3.187 123.325 120.200 -0.103 0.000 2.127 246 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 246 E C 0.137 176.707 176.600 -0.050 0.000 0.964 246 E CA 0.803 57.167 56.400 -0.061 0.000 0.832 246 E CB 0.454 30.127 29.700 -0.045 0.000 0.790 246 E HN 0.781 nan 8.360 nan 0.000 0.465 247 T N -1.748 112.775 114.554 -0.051 0.000 2.900 247 T HA 0.560 4.910 4.350 -0.000 0.000 0.303 247 T C -0.669 174.022 174.700 -0.014 0.000 1.142 247 T CA -0.883 61.201 62.100 -0.026 0.000 1.007 247 T CB 2.285 71.146 68.868 -0.013 0.000 1.156 247 T HN -0.172 nan 8.240 nan 0.000 0.490 248 V N 1.401 121.321 119.914 0.010 0.000 2.588 248 V HA 0.652 4.772 4.120 -0.000 0.000 0.304 248 V C -0.348 175.780 176.094 0.056 0.000 1.042 248 V CA -0.706 61.620 62.300 0.044 0.000 0.877 248 V CB 1.562 33.420 31.823 0.058 0.000 0.996 248 V HN 1.074 nan 8.190 nan 0.000 0.425 249 E N 3.044 123.250 120.200 0.010 0.000 2.199 249 E HA 0.580 4.930 4.350 -0.000 0.000 0.269 249 E C -2.010 174.563 176.600 -0.044 0.000 0.899 249 E CA -0.570 55.846 56.400 0.026 0.000 0.772 249 E CB 1.811 31.506 29.700 -0.008 0.000 1.155 249 E HN 0.622 nan 8.360 nan 0.000 0.408 250 Y N 1.421 121.738 120.300 0.028 0.000 2.429 250 Y HA 0.383 4.933 4.550 -0.000 0.000 0.342 250 Y C -0.224 175.686 175.900 0.016 0.000 1.004 250 Y CA -0.518 57.599 58.100 0.028 0.000 1.075 250 Y CB 2.467 40.942 38.460 0.025 0.000 1.214 250 Y HN 0.379 nan 8.280 nan 0.000 0.455 251 S N 4.785 120.570 115.700 0.141 0.000 2.707 251 S HA 0.672 5.142 4.470 -0.000 0.000 0.303 251 S C -1.662 172.989 174.600 0.086 0.000 1.132 251 S CA -0.562 57.688 58.200 0.084 0.000 1.046 251 S CB 0.061 63.278 63.200 0.029 0.000 1.004 251 S HN 0.602 nan 8.310 nan 0.000 0.483 252 L N 6.789 128.054 121.223 0.070 0.000 2.372 252 L HA 0.531 4.871 4.340 -0.000 0.000 0.274 252 L C -2.318 174.550 176.870 -0.003 0.000 0.988 252 L CA -2.176 52.690 54.840 0.043 0.000 0.833 252 L CB 2.317 44.409 42.059 0.056 0.000 1.236 252 L HN 0.464 nan 8.230 nan 0.000 0.410 253 P HA 0.039 nan 4.420 nan 0.000 0.271 253 P C -0.965 176.277 177.300 -0.097 0.000 1.218 253 P CA -0.378 62.685 63.100 -0.061 0.000 0.780 253 P CB 0.974 32.637 31.700 -0.063 0.000 0.901 254 N N 2.443 121.039 118.700 -0.174 0.000 2.500 254 N HA 0.105 4.845 4.740 -0.000 0.000 0.236 254 N C -0.698 174.498 175.510 -0.523 0.000 1.022 254 N CA -0.219 52.666 53.050 -0.276 0.000 0.935 254 N CB 0.030 38.367 38.487 -0.250 0.000 1.147 254 N HN 0.159 nan 8.380 nan 0.000 0.512 255 K N 3.477 123.716 120.400 -0.269 0.000 2.250 255 K HA 0.183 4.503 4.320 -0.000 0.000 0.280 255 K C -0.388 176.166 176.600 -0.077 0.000 1.098 255 K CA -0.590 55.581 56.287 -0.194 0.000 0.916 255 K CB 0.529 33.023 32.500 -0.011 0.000 1.209 255 K HN 0.488 nan 8.250 nan 0.000 0.461 256 H N 2.194 121.289 119.070 0.041 0.000 2.683 256 H HA 0.061 4.617 4.556 -0.000 0.000 0.339 256 H C -0.590 174.760 175.328 0.038 0.000 1.081 256 H CA 0.229 56.344 56.048 0.113 0.000 1.432 256 H CB 0.386 30.202 29.762 0.089 0.000 1.462 256 H HN 0.388 nan 8.280 nan 0.000 0.557 257 Y N 2.415 122.853 120.300 0.231 0.000 2.328 257 Y HA 0.172 4.722 4.550 -0.000 0.000 0.333 257 Y C -0.347 175.888 175.900 0.560 0.000 0.958 257 Y CA -0.657 57.582 58.100 0.231 0.000 1.167 257 Y CB 0.634 39.133 38.460 0.065 0.000 1.151 257 Y HN 0.394 nan 8.280 nan 0.000 0.470 258 F N 2.185 122.357 119.950 0.370 0.000 2.404 258 F HA 0.307 4.834 4.527 -0.000 0.000 0.339 258 F C 0.804 176.783 175.800 0.298 0.000 1.105 258 F CA -1.802 56.376 58.000 0.297 0.000 1.087 258 F CB 0.882 39.969 39.000 0.145 0.000 1.143 258 F HN 0.473 nan 8.300 nan 0.000 0.491 259 E N 2.961 123.339 120.200 0.296 0.000 2.437 259 E HA 0.125 4.475 4.350 -0.000 0.000 0.263 259 E C -0.656 175.930 176.600 -0.023 0.000 1.030 259 E CA 0.297 56.612 56.400 -0.142 0.000 0.934 259 E CB 0.841 30.463 29.700 -0.130 0.000 0.943 259 E HN 0.370 nan 8.360 nan 0.000 0.444 260 I N 2.249 122.759 120.570 -0.100 0.000 2.382 260 I HA 0.083 4.253 4.170 -0.000 0.000 0.286 260 I C -0.200 175.925 176.117 0.014 0.000 1.002 260 I CA -0.753 60.559 61.300 0.021 0.000 1.135 260 I CB 1.335 39.361 38.000 0.043 0.000 1.288 260 I HN 0.357 nan 8.210 nan 0.000 0.448 261 D N 7.161 127.609 120.400 0.080 0.000 2.343 261 D HA 0.202 4.842 4.640 -0.000 0.000 0.255 261 D C 0.255 176.644 176.300 0.149 0.000 1.187 261 D CA 0.238 54.292 54.000 0.090 0.000 0.875 261 D CB 1.236 42.112 40.800 0.127 0.000 1.136 261 D HN 0.477 nan 8.370 nan 0.000 0.469 262 L N 2.933 124.133 121.223 -0.038 0.000 2.808 262 L HA 0.031 4.371 4.340 -0.000 0.000 0.246 262 L C 2.064 178.638 176.870 -0.493 0.000 1.153 262 L CA -0.080 54.565 54.840 -0.326 0.000 0.956 262 L CB 0.149 42.048 42.059 -0.265 0.000 1.270 262 L HN 0.354 nan 8.230 nan 0.000 0.528 263 S N 0.138 115.720 115.700 -0.198 0.000 2.447 263 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 263 S C 1.749 176.287 174.600 -0.103 0.000 1.006 263 S CA 0.334 58.460 58.200 -0.123 0.000 0.957 263 S CB -0.489 62.701 63.200 -0.016 0.000 0.773 263 S HN 0.691 nan 8.310 nan 0.000 0.507 264 W N 1.726 123.056 121.300 0.048 0.000 2.468 264 W HA 0.093 4.753 4.660 -0.000 0.000 0.262 264 W C 0.654 177.220 176.519 0.079 0.000 1.241 264 W CA 0.532 57.907 57.345 0.051 0.000 1.232 264 W CB -1.070 28.420 29.460 0.049 0.000 1.124 264 W HN 0.503 nan 8.180 nan 0.000 0.597 265 H N 1.819 120.407 119.070 -0.804 0.000 2.690 265 H HA 0.256 4.812 4.556 -0.000 0.000 0.280 265 H C 0.483 175.606 175.328 -0.342 0.000 1.138 265 H CA -0.537 55.117 56.048 -0.658 0.000 1.241 265 H CB -0.064 28.966 29.762 -1.219 0.000 1.394 265 H HN -0.006 nan 8.280 nan 0.000 0.489 266 K N 3.607 123.756 120.400 -0.418 0.000 3.069 266 K HA -0.206 4.114 4.320 -0.000 0.000 0.267 266 K C 0.856 177.355 176.600 -0.169 0.000 1.082 266 K CA 0.691 56.799 56.287 -0.297 0.000 0.782 266 K CB -1.571 30.703 32.500 -0.377 0.000 1.230 266 K HN 1.092 nan 8.250 nan 0.000 0.488 267 G N 0.267 108.987 108.800 -0.134 0.000 2.283 267 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.280 267 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.280 267 G C 0.043 174.888 174.900 -0.093 0.000 1.029 267 G CA 0.300 45.347 45.100 -0.089 0.000 0.840 267 G HN 0.272 nan 8.290 nan 0.000 0.505 268 L N 0.267 121.412 121.223 -0.129 0.000 2.455 268 L HA 0.372 4.712 4.340 -0.000 0.000 0.272 268 L C 0.403 177.218 176.870 -0.092 0.000 1.174 268 L CA 0.126 54.904 54.840 -0.104 0.000 0.869 268 L CB 0.807 42.798 42.059 -0.114 0.000 1.130 268 L HN 0.273 nan 8.230 nan 0.000 0.474 269 Q N 4.228 123.991 119.800 -0.062 0.000 2.368 269 Q HA 0.248 4.587 4.340 -0.000 0.000 0.256 269 Q C -0.369 175.603 176.000 -0.048 0.000 0.980 269 Q CA 0.043 55.818 55.803 -0.047 0.000 0.887 269 Q CB 1.082 29.802 28.738 -0.030 0.000 1.221 269 Q HN 0.619 nan 8.270 nan 0.000 0.458 270 N N 0.964 119.628 118.700 -0.059 0.000 2.301 270 N HA 0.016 4.756 4.740 -0.000 0.000 0.247 270 N C -1.189 174.254 175.510 -0.112 0.000 1.347 270 N CA 0.095 53.096 53.050 -0.082 0.000 0.844 270 N CB 0.886 39.315 38.487 -0.096 0.000 1.332 270 N HN 0.503 nan 8.380 nan 0.000 0.494 271 T N -4.098 110.417 114.554 -0.065 0.000 2.930 271 T HA 0.761 5.111 4.350 -0.000 0.000 0.290 271 T C 1.025 175.724 174.700 -0.002 0.000 1.052 271 T CA -0.095 61.974 62.100 -0.052 0.000 1.017 271 T CB 1.638 70.492 68.868 -0.023 0.000 1.137 271 T HN 0.211 nan 8.240 nan 0.000 0.511 272 G N 2.185 111.006 108.800 0.035 0.000 2.660 272 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.321 272 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.321 272 G C 0.728 175.679 174.900 0.084 0.000 1.246 272 G CA 0.769 45.916 45.100 0.077 0.000 1.000 272 G HN 0.898 nan 8.290 nan 0.000 0.550 273 K N 1.260 121.699 120.400 0.065 0.000 2.362 273 K HA 0.079 4.399 4.320 -0.000 0.000 0.200 273 K C 2.014 178.648 176.600 0.056 0.000 1.046 273 K CA 1.493 57.819 56.287 0.064 0.000 0.952 273 K CB -0.358 32.166 32.500 0.040 0.000 0.753 273 K HN 0.515 nan 8.250 nan 0.000 0.466 274 N N -0.160 118.562 118.700 0.037 0.000 2.280 274 N HA 0.129 4.869 4.740 -0.000 0.000 0.192 274 N C -0.630 174.890 175.510 0.016 0.000 1.109 274 N CA -0.120 52.944 53.050 0.023 0.000 0.855 274 N CB 0.595 39.083 38.487 0.002 0.000 0.974 274 N HN 0.039 nan 8.380 nan 0.000 0.482 275 A N 0.776 123.610 122.820 0.024 0.000 2.451 275 A HA 0.147 4.467 4.320 -0.000 0.000 0.266 275 A C 0.648 178.290 177.584 0.097 0.000 1.119 275 A CA 0.155 52.150 52.037 -0.071 0.000 0.786 275 A CB 0.336 19.229 19.000 -0.179 0.000 1.061 275 A HN 0.305 nan 8.150 nan 0.000 0.503 276 E N 1.512 121.740 120.200 0.047 0.000 2.399 276 E HA 0.142 4.492 4.350 -0.000 0.000 0.206 276 E C -0.599 176.154 176.600 0.255 0.000 0.812 276 E CA 0.194 56.705 56.400 0.184 0.000 1.138 276 E CB 0.840 30.599 29.700 0.098 0.000 1.140 276 E HN 0.487 nan 8.360 nan 0.000 0.536 277 V N 2.215 122.180 119.914 0.086 0.000 2.398 277 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 277 V C -0.875 175.258 176.094 0.066 0.000 1.026 277 V CA -0.366 62.025 62.300 0.150 0.000 0.868 277 V CB 0.789 32.654 31.823 0.070 0.000 0.982 277 V HN 0.035 nan 8.190 nan 0.000 0.443 278 F N 1.928 121.964 119.950 0.143 0.000 2.593 278 F HA 0.792 5.319 4.527 -0.000 0.000 0.320 278 F C 0.353 176.245 175.800 0.154 0.000 1.060 278 F CA -0.876 57.236 58.000 0.187 0.000 0.940 278 F CB 1.971 41.135 39.000 0.274 0.000 1.268 278 F HN 0.469 nan 8.300 nan 0.000 0.475 279 A N 2.962 125.975 122.820 0.322 0.000 2.273 279 A HA 0.688 5.008 4.320 -0.000 0.000 0.320 279 A C -2.768 174.792 177.584 -0.040 0.000 1.358 279 A CA -1.738 50.376 52.037 0.129 0.000 0.910 279 A CB -0.137 18.926 19.000 0.105 0.000 1.159 279 A HN 0.338 nan 8.150 nan 0.000 0.526 280 P HA 0.145 nan 4.420 nan 0.000 0.268 280 P C -0.673 176.347 177.300 -0.467 0.000 1.204 280 P CA 0.162 62.835 63.100 -0.712 0.000 0.768 280 P CB 0.597 31.871 31.700 -0.709 0.000 0.842 281 Q N 1.649 121.139 119.800 -0.517 0.000 2.290 281 Q HA 0.238 4.578 4.340 -0.000 0.000 0.259 281 Q C 0.840 176.675 176.000 -0.275 0.000 0.941 281 Q CA -0.172 55.386 55.803 -0.408 0.000 0.912 281 Q CB 1.511 29.897 28.738 -0.587 0.000 1.244 281 Q HN 0.367 nan 8.270 nan 0.000 0.441 282 S N 1.880 117.466 115.700 -0.191 0.000 2.406 282 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 282 S C 0.220 174.763 174.600 -0.096 0.000 1.020 282 S CA 1.369 59.492 58.200 -0.128 0.000 0.965 282 S CB 0.099 63.243 63.200 -0.093 0.000 0.798 282 S HN 0.801 nan 8.310 nan 0.000 0.488 283 D N -0.932 119.416 120.400 -0.087 0.000 2.683 283 D HA 0.439 5.078 4.640 -0.000 0.000 0.246 283 D C -3.116 173.166 176.300 -0.030 0.000 1.238 283 D CA -1.461 52.513 54.000 -0.043 0.000 0.759 283 D CB 0.267 41.049 40.800 -0.029 0.000 1.349 283 D HN -0.115 nan 8.370 nan 0.000 0.426 284 P HA 0.295 nan 4.420 nan 0.000 0.286 284 P C -0.967 176.393 177.300 0.100 0.000 1.293 284 P CA -0.577 62.551 63.100 0.047 0.000 0.770 284 P CB 0.288 32.026 31.700 0.062 0.000 1.206 285 N N -2.196 116.553 118.700 0.082 0.000 2.308 285 N HA 0.294 5.034 4.740 -0.000 0.000 0.283 285 N C -0.228 175.321 175.510 0.066 0.000 1.105 285 N CA -0.721 52.354 53.050 0.042 0.000 0.840 285 N CB 1.552 39.986 38.487 -0.088 0.000 1.633 285 N HN 0.481 nan 8.380 nan 0.000 0.476 286 G N 0.283 109.140 108.800 0.095 0.000 2.554 286 G HA2 0.354 4.314 3.960 -0.000 0.000 0.238 286 G HA3 0.354 4.314 3.960 -0.000 0.000 0.238 286 G C -0.681 174.200 174.900 -0.032 0.000 1.259 286 G CA -0.134 44.989 45.100 0.037 0.000 0.843 286 G HN 0.528 nan 8.290 nan 0.000 0.582 287 L N 2.719 123.930 121.223 -0.020 0.000 2.439 287 L HA 0.577 4.916 4.340 -0.000 0.000 0.270 287 L C -1.091 175.771 176.870 -0.014 0.000 0.972 287 L CA -0.907 53.920 54.840 -0.020 0.000 0.836 287 L CB 1.742 43.794 42.059 -0.012 0.000 1.255 287 L HN 0.357 nan 8.230 nan 0.000 0.404 288 I N 4.419 124.984 120.570 -0.009 0.000 2.466 288 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 288 I C -0.422 175.713 176.117 0.029 0.000 1.026 288 I CA -0.610 60.690 61.300 0.000 0.000 1.078 288 I CB 1.705 39.694 38.000 -0.017 0.000 1.249 288 I HN 0.621 nan 8.210 nan 0.000 0.429 289 K N 4.950 125.372 120.400 0.036 0.000 2.375 289 K HA 0.825 5.145 4.320 -0.000 0.000 0.249 289 K C -0.972 175.671 176.600 0.072 0.000 0.942 289 K CA -0.600 55.722 56.287 0.058 0.000 0.806 289 K CB 2.981 35.505 32.500 0.039 0.000 1.227 289 K HN 0.857 nan 8.250 nan 0.000 0.430 290 C N -0.992 118.370 119.300 0.104 0.000 3.171 290 C HA 0.652 5.112 4.460 -0.000 0.000 0.336 290 C C -1.027 174.034 174.990 0.117 0.000 1.198 290 C CA -0.511 58.572 59.018 0.109 0.000 1.319 290 C CB 1.325 29.144 27.740 0.132 0.000 1.682 290 C HN 0.755 nan 8.230 nan 0.000 0.497 291 T N 2.679 117.290 114.554 0.095 0.000 2.812 291 T HA 0.653 5.003 4.350 -0.000 0.000 0.282 291 T C -0.571 174.180 174.700 0.084 0.000 0.990 291 T CA -0.333 61.814 62.100 0.077 0.000 0.960 291 T CB 1.489 70.384 68.868 0.046 0.000 0.948 291 T HN 0.835 nan 8.240 nan 0.000 0.438 292 V N 2.620 122.577 119.914 0.071 0.000 2.555 292 V HA 0.909 5.029 4.120 -0.000 0.000 0.302 292 V C 0.588 176.695 176.094 0.022 0.000 1.038 292 V CA -0.388 61.947 62.300 0.057 0.000 0.887 292 V CB 1.790 33.598 31.823 -0.026 0.000 0.991 292 V HN 1.051 nan 8.190 nan 0.000 0.434 293 G N 3.746 112.563 108.800 0.028 0.000 3.086 293 G HA2 0.619 4.579 3.960 -0.000 0.000 0.282 293 G HA3 0.619 4.579 3.960 -0.000 0.000 0.282 293 G C -1.092 173.813 174.900 0.008 0.000 1.343 293 G CA -1.035 44.070 45.100 0.008 0.000 0.895 293 G HN 0.536 nan 8.290 nan 0.000 0.557 294 R N 0.383 120.884 120.500 0.002 0.000 2.349 294 R HA 0.522 4.862 4.340 -0.000 0.000 0.299 294 R C 0.533 176.841 176.300 0.014 0.000 1.027 294 R CA -0.294 55.807 56.100 0.003 0.000 0.958 294 R CB 1.429 31.724 30.300 -0.007 0.000 1.047 294 R HN 0.486 nan 8.270 nan 0.000 0.468 295 S N 0.000 115.712 115.700 0.020 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.214 58.200 0.023 0.000 1.107 295 S CB 0.000 63.213 63.200 0.021 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517