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 3dw9_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNAPVRNR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRKDGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAE DATA SEQUENCE GXXXVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.158 177.300 -0.237 0.000 1.155 2 P CA 0.000 62.814 63.100 -0.477 0.000 0.800 2 P CB 0.000 31.533 31.700 -0.278 0.000 0.726 3 F N 0.972 120.802 119.950 -0.201 0.000 2.091 3 F HA -0.041 4.496 4.527 0.016 0.000 0.299 3 F C 0.805 176.578 175.800 -0.045 0.000 1.103 3 F CA 1.875 59.788 58.000 -0.146 0.000 1.228 3 F CB -0.427 38.547 39.000 -0.044 0.000 0.984 3 F HN 0.244 nan 8.300 nan 0.000 0.477 4 T N 1.086 115.634 114.554 -0.008 0.000 2.780 4 T HA 0.107 4.467 4.350 0.017 0.000 0.294 4 T C -0.831 173.889 174.700 0.033 0.000 0.949 4 T CA -0.280 61.799 62.100 -0.035 0.000 1.074 4 T CB 0.292 69.185 68.868 0.041 0.000 0.910 4 T HN 0.130 nan 8.240 nan 0.000 0.501 5 Y N 2.852 123.155 120.300 0.006 0.000 2.788 5 Y HA 0.217 4.775 4.550 0.015 0.000 0.341 5 Y C 0.647 176.613 175.900 0.110 0.000 1.258 5 Y CA 0.673 58.855 58.100 0.137 0.000 1.503 5 Y CB 0.445 38.957 38.460 0.087 0.000 1.325 5 Y HN 0.603 nan 8.280 nan 0.000 0.614 6 S N 6.542 121.942 115.700 -0.499 0.000 2.720 6 S HA 0.322 4.802 4.470 0.017 0.000 0.278 6 S C 0.398 174.790 174.600 -0.346 0.000 1.172 6 S CA -0.896 57.151 58.200 -0.255 0.000 1.019 6 S CB 0.194 63.284 63.200 -0.184 0.000 1.049 6 S HN 0.780 nan 8.310 nan 0.000 0.483 7 I N 3.269 123.768 120.570 -0.119 0.000 2.335 7 I HA -0.154 4.027 4.170 0.017 0.000 0.251 7 I C 2.407 178.456 176.117 -0.112 0.000 1.129 7 I CA 1.599 62.828 61.300 -0.119 0.000 1.402 7 I CB -0.200 37.715 38.000 -0.140 0.000 1.069 7 I HN 0.820 nan 8.210 nan 0.000 0.424 8 E N 1.326 121.473 120.200 -0.087 0.000 2.021 8 E HA -0.158 4.202 4.350 0.017 0.000 0.189 8 E C 2.353 178.926 176.600 -0.045 0.000 0.980 8 E CA 1.101 57.466 56.400 -0.058 0.000 0.803 8 E CB -0.059 29.612 29.700 -0.048 0.000 0.766 8 E HN 0.358 nan 8.360 nan 0.000 0.449 9 A N 0.268 123.048 122.820 -0.067 0.000 1.971 9 A HA -0.280 4.050 4.320 0.017 0.000 0.222 9 A C 2.346 179.975 177.584 0.076 0.000 1.182 9 A CA 2.482 54.489 52.037 -0.050 0.000 0.649 9 A CB -1.157 17.735 19.000 -0.180 0.000 0.818 9 A HN 0.404 nan 8.150 nan 0.000 0.458 10 T N -1.780 112.811 114.554 0.061 0.000 2.937 10 T HA -0.015 4.346 4.350 0.017 0.000 0.260 10 T C 2.033 176.791 174.700 0.098 0.000 1.051 10 T CA 1.149 63.302 62.100 0.088 0.000 1.141 10 T CB -0.098 68.737 68.868 -0.056 0.000 0.879 10 T HN 0.544 nan 8.240 nan 0.000 0.459 11 R N 1.018 121.553 120.500 0.059 0.000 2.153 11 R HA 0.018 4.369 4.340 0.017 0.000 0.218 11 R C 1.970 178.301 176.300 0.051 0.000 1.072 11 R CA 0.693 56.839 56.100 0.077 0.000 0.990 11 R CB -0.049 30.267 30.300 0.027 0.000 0.889 11 R HN 0.208 nan 8.270 nan 0.000 0.452 12 N N 0.736 119.455 118.700 0.032 0.000 2.205 12 N HA -0.136 4.614 4.740 0.017 0.000 0.186 12 N C 0.234 175.764 175.510 0.034 0.000 1.015 12 N CA 0.788 53.853 53.050 0.024 0.000 0.862 12 N CB -0.172 38.321 38.487 0.010 0.000 0.986 12 N HN 0.191 nan 8.380 nan 0.000 0.429 13 L N 1.124 122.379 121.223 0.053 0.000 2.453 13 L HA 0.138 4.488 4.340 0.017 0.000 0.272 13 L C 0.846 177.730 176.870 0.022 0.000 1.182 13 L CA -0.619 54.249 54.840 0.047 0.000 0.858 13 L CB 0.329 42.422 42.059 0.056 0.000 1.120 13 L HN 0.042 nan 8.230 nan 0.000 0.474 14 A N 2.780 125.608 122.820 0.013 0.000 2.406 14 A HA 0.129 4.460 4.320 0.017 0.000 0.243 14 A C 1.354 178.928 177.584 -0.017 0.000 1.082 14 A CA -0.087 51.951 52.037 0.002 0.000 0.786 14 A CB 0.284 19.287 19.000 0.004 0.000 1.029 14 A HN 0.865 nan 8.150 nan 0.000 0.495 15 T N 0.521 115.061 114.554 -0.023 0.000 2.778 15 T HA -0.160 4.200 4.350 0.017 0.000 0.269 15 T C 1.933 176.613 174.700 -0.033 0.000 1.050 15 T CA 2.435 64.509 62.100 -0.044 0.000 1.137 15 T CB -0.440 68.411 68.868 -0.029 0.000 0.860 15 T HN 1.015 nan 8.240 nan 0.000 0.468 16 T N -0.706 113.839 114.554 -0.015 0.000 3.113 16 T HA 0.153 4.513 4.350 0.017 0.000 0.256 16 T C 1.432 176.131 174.700 -0.002 0.000 1.131 16 T CA 0.496 62.592 62.100 -0.006 0.000 1.074 16 T CB -0.073 68.794 68.868 -0.001 0.000 0.944 16 T HN 0.405 nan 8.240 nan 0.000 0.516 17 E N 0.292 120.490 120.200 -0.003 0.000 2.472 17 E HA 0.215 4.575 4.350 0.017 0.000 0.196 17 E C 0.645 177.245 176.600 0.000 0.000 1.033 17 E CA -0.355 56.051 56.400 0.010 0.000 0.886 17 E CB 0.303 30.017 29.700 0.023 0.000 0.944 17 E HN 0.415 nan 8.360 nan 0.000 0.492 18 R N 0.140 120.620 120.500 -0.033 0.000 2.623 18 R HA 0.026 4.376 4.340 0.017 0.000 0.271 18 R C 0.642 176.917 176.300 -0.043 0.000 1.043 18 R CA -0.359 55.698 56.100 -0.071 0.000 1.083 18 R CB 0.462 30.678 30.300 -0.141 0.000 0.974 18 R HN 0.216 nan 8.270 nan 0.000 0.436 19 C N 3.076 122.335 119.300 -0.069 0.000 2.432 19 C HA 0.042 4.512 4.460 0.017 0.000 0.282 19 C C 0.956 175.962 174.990 0.026 0.000 1.388 19 C CA 0.152 59.150 59.018 -0.034 0.000 1.777 19 C CB -0.451 27.232 27.740 -0.096 0.000 1.882 19 C HN 0.506 nan 8.230 nan 0.000 0.520 20 I N 1.455 122.049 120.570 0.040 0.000 2.404 20 I HA 0.313 4.493 4.170 0.017 0.000 0.293 20 I C -0.581 175.619 176.117 0.140 0.000 0.992 20 I CA 0.118 61.505 61.300 0.144 0.000 1.149 20 I CB 1.154 39.279 38.000 0.208 0.000 1.315 20 I HN 0.198 nan 8.210 nan 0.000 0.446 21 Q N 4.028 123.915 119.800 0.145 0.000 2.381 21 Q HA 0.228 4.578 4.340 0.017 0.000 0.263 21 Q C -0.803 175.225 176.000 0.047 0.000 1.030 21 Q CA -0.704 55.148 55.803 0.082 0.000 0.772 21 Q CB 2.155 30.916 28.738 0.037 0.000 1.232 21 Q HN 0.447 nan 8.270 nan 0.000 0.476 22 D N 3.180 123.589 120.400 0.016 0.000 2.358 22 D HA 0.076 4.726 4.640 0.017 0.000 0.258 22 D C 0.513 176.670 176.300 -0.239 0.000 1.223 22 D CA -0.069 53.786 54.000 -0.240 0.000 0.886 22 D CB 0.432 41.144 40.800 -0.148 0.000 1.120 22 D HN 0.633 nan 8.370 nan 0.000 0.482 23 I N 0.722 121.084 120.570 -0.346 0.000 3.707 23 I HA 0.317 4.497 4.170 0.017 0.000 0.330 23 I C 1.322 177.285 176.117 -0.256 0.000 1.572 23 I CA -0.760 60.405 61.300 -0.223 0.000 1.104 23 I CB 0.402 38.313 38.000 -0.148 0.000 1.240 23 I HN 0.070 nan 8.210 nan 0.000 0.475 24 R N 1.184 121.471 120.500 -0.355 0.000 2.096 24 R HA -0.092 4.258 4.340 0.017 0.000 0.235 24 R C 1.478 177.680 176.300 -0.163 0.000 1.127 24 R CA 1.888 57.812 56.100 -0.295 0.000 0.968 24 R CB -0.171 29.930 30.300 -0.332 0.000 0.861 24 R HN 0.428 nan 8.270 nan 0.000 0.440 25 N N -1.010 117.614 118.700 -0.127 0.000 2.236 25 N HA 0.114 4.864 4.740 0.017 0.000 0.196 25 N C -1.151 174.322 175.510 -0.062 0.000 1.114 25 N CA 0.095 53.100 53.050 -0.074 0.000 0.859 25 N CB 1.224 39.681 38.487 -0.049 0.000 0.982 25 N HN 0.119 nan 8.380 nan 0.000 0.493 26 A N 0.789 123.563 122.820 -0.076 0.000 3.300 26 A HA 0.357 4.688 4.320 0.017 0.000 0.300 26 A C -2.693 174.851 177.584 -0.067 0.000 1.099 26 A CA -0.866 51.136 52.037 -0.059 0.000 0.846 26 A CB 0.283 19.255 19.000 -0.046 0.000 1.255 26 A HN 0.080 nan 8.150 nan 0.000 0.519 27 P HA 0.356 nan 4.420 nan 0.000 0.281 27 P C -0.029 177.240 177.300 -0.052 0.000 1.249 27 P CA -0.151 62.906 63.100 -0.072 0.000 0.810 27 P CB 1.419 33.077 31.700 -0.070 0.000 1.008 28 V N 1.793 121.677 119.914 -0.050 0.000 2.425 28 V HA 0.200 4.331 4.120 0.017 0.000 0.276 28 V C 1.630 177.705 176.094 -0.032 0.000 1.017 28 V CA -0.009 62.271 62.300 -0.035 0.000 1.062 28 V CB -1.245 30.560 31.823 -0.029 0.000 0.997 28 V HN 0.813 nan 8.190 nan 0.000 0.476 29 R N 3.398 123.883 120.500 -0.026 0.000 2.698 29 R HA 0.087 4.437 4.340 0.017 0.000 0.266 29 R C 0.988 177.276 176.300 -0.020 0.000 1.026 29 R CA 0.626 56.712 56.100 -0.023 0.000 1.102 29 R CB -1.174 29.115 30.300 -0.018 0.000 0.978 29 R HN 1.057 nan 8.270 nan 0.000 0.436 30 N N -1.361 117.327 118.700 -0.020 0.000 2.778 30 N HA -0.208 4.542 4.740 0.017 0.000 0.249 30 N C -0.775 174.724 175.510 -0.019 0.000 1.069 30 N CA 1.756 54.795 53.050 -0.017 0.000 0.831 30 N CB -0.985 37.494 38.487 -0.013 0.000 1.142 30 N HN 0.837 nan 8.380 nan 0.000 0.573 31 R N -0.572 119.913 120.500 -0.025 0.000 2.686 31 R HA 0.451 4.801 4.340 0.017 0.000 0.283 31 R C 0.561 176.839 176.300 -0.036 0.000 0.978 31 R CA -0.273 55.810 56.100 -0.027 0.000 0.897 31 R CB 1.377 31.661 30.300 -0.026 0.000 1.192 31 R HN 0.176 nan 8.270 nan 0.000 0.457 32 S N -0.133 115.545 115.700 -0.036 0.000 2.607 32 S HA -0.036 4.445 4.470 0.017 0.000 0.224 32 S C 0.464 175.030 174.600 -0.057 0.000 0.969 32 S CA -0.132 58.042 58.200 -0.044 0.000 0.927 32 S CB -0.177 63.002 63.200 -0.035 0.000 0.772 32 S HN 0.553 nan 8.310 nan 0.000 0.533 33 T N 2.885 117.406 114.554 -0.056 0.000 2.871 33 T HA 0.082 4.442 4.350 0.017 0.000 0.296 33 T C 0.798 175.428 174.700 -0.117 0.000 0.998 33 T CA 0.197 62.259 62.100 -0.063 0.000 1.162 33 T CB 0.830 69.669 68.868 -0.047 0.000 0.947 33 T HN 0.480 nan 8.240 nan 0.000 0.536 34 Q N 1.146 120.858 119.800 -0.146 0.000 2.390 34 Q HA 0.257 4.607 4.340 0.017 0.000 0.216 34 Q C -0.412 175.179 176.000 -0.682 0.000 0.916 34 Q CA 0.595 56.172 55.803 -0.376 0.000 0.911 34 Q CB 0.537 29.085 28.738 -0.317 0.000 1.035 34 Q HN 0.629 nan 8.270 nan 0.000 0.541 35 F N 0.030 119.899 119.950 -0.134 0.000 2.565 35 F HA 0.392 4.921 4.527 0.004 0.000 0.313 35 F C -0.469 175.302 175.800 -0.049 0.000 1.091 35 F CA -0.939 56.998 58.000 -0.104 0.000 0.915 35 F CB 2.018 40.965 39.000 -0.089 0.000 1.208 35 F HN -0.243 nan 8.300 nan 0.000 0.453 36 Q N 2.761 122.653 119.800 0.153 0.000 2.316 36 Q HA 0.565 4.915 4.340 0.017 0.000 0.264 36 Q C -1.259 174.819 176.000 0.130 0.000 0.987 36 Q CA -0.652 55.209 55.803 0.097 0.000 0.852 36 Q CB 1.405 30.169 28.738 0.044 0.000 1.287 36 Q HN 0.655 nan 8.270 nan 0.000 0.448 37 L N 3.222 124.511 121.223 0.110 0.000 2.407 37 L HA 0.304 4.654 4.340 0.017 0.000 0.282 37 L C 0.134 177.049 176.870 0.075 0.000 1.110 37 L CA -0.488 54.416 54.840 0.105 0.000 0.863 37 L CB 0.426 42.539 42.059 0.091 0.000 1.207 37 L HN 0.690 nan 8.230 nan 0.000 0.454 38 A N 4.424 127.285 122.820 0.068 0.000 2.906 38 A HA 0.136 4.467 4.320 0.017 0.000 0.289 38 A C 1.487 179.103 177.584 0.054 0.000 1.675 38 A CA -0.486 51.582 52.037 0.051 0.000 1.372 38 A CB -0.112 18.912 19.000 0.041 0.000 1.091 38 A HN 0.900 nan 8.150 nan 0.000 0.579 39 Q N 1.271 121.105 119.800 0.057 0.000 2.135 39 Q HA -0.290 4.060 4.340 0.017 0.000 0.204 39 Q C 1.390 177.433 176.000 0.071 0.000 0.981 39 Q CA 1.940 57.783 55.803 0.067 0.000 0.856 39 Q CB -0.358 28.417 28.738 0.063 0.000 0.902 39 Q HN 0.827 nan 8.270 nan 0.000 0.425 40 Q N 0.430 120.263 119.800 0.055 0.000 2.084 40 Q HA -0.120 4.230 4.340 0.017 0.000 0.202 40 Q C 1.947 177.986 176.000 0.066 0.000 0.978 40 Q CA 1.323 57.157 55.803 0.053 0.000 0.844 40 Q CB -0.084 28.674 28.738 0.033 0.000 0.898 40 Q HN 0.477 nan 8.270 nan 0.000 0.426 41 N N 0.561 119.296 118.700 0.059 0.000 2.104 41 N HA -0.132 4.619 4.740 0.017 0.000 0.190 41 N C 1.698 177.264 175.510 0.093 0.000 1.024 41 N CA 1.366 54.454 53.050 0.064 0.000 0.853 41 N CB -0.169 38.341 38.487 0.039 0.000 1.008 41 N HN 0.258 nan 8.380 nan 0.000 0.424 42 M N 0.166 119.816 119.600 0.083 0.000 2.117 42 M HA -0.101 4.390 4.480 0.017 0.000 0.262 42 M C 2.028 178.422 176.300 0.157 0.000 1.065 42 M CA 1.207 56.567 55.300 0.100 0.000 1.114 42 M CB -0.272 32.378 32.600 0.083 0.000 1.361 42 M HN 0.070 nan 8.290 nan 0.000 0.408 43 L N -0.454 120.872 121.223 0.173 0.000 2.093 43 L HA -0.148 4.203 4.340 0.017 0.000 0.208 43 L C 2.816 179.825 176.870 0.232 0.000 1.085 43 L CA 0.941 55.938 54.840 0.260 0.000 0.755 43 L CB -0.747 41.435 42.059 0.205 0.000 0.904 43 L HN 0.309 nan 8.230 nan 0.000 0.435 44 A N -0.536 122.381 122.820 0.162 0.000 1.858 44 A HA -0.303 4.027 4.320 0.017 0.000 0.216 44 A C 2.169 179.840 177.584 0.145 0.000 1.190 44 A CA 1.778 53.894 52.037 0.132 0.000 0.617 44 A CB -0.940 18.119 19.000 0.099 0.000 0.827 44 A HN 0.459 nan 8.150 nan 0.000 0.443 45 Y N 0.776 121.087 120.300 0.018 0.000 2.133 45 Y HA -0.153 4.409 4.550 0.020 0.000 0.287 45 Y C 2.712 178.583 175.900 -0.048 0.000 1.134 45 Y CA 2.410 60.499 58.100 -0.018 0.000 1.133 45 Y CB -0.428 38.015 38.460 -0.028 0.000 0.987 45 Y HN 0.295 nan 8.280 nan 0.000 0.502 46 T N -0.252 114.383 114.554 0.135 0.000 2.857 46 T HA -0.080 4.280 4.350 0.017 0.000 0.266 46 T C 0.527 175.027 174.700 -0.334 0.000 1.048 46 T CA 1.369 63.362 62.100 -0.178 0.000 1.139 46 T CB -0.259 68.378 68.868 -0.384 0.000 0.874 46 T HN 0.221 nan 8.240 nan 0.000 0.455 47 F N 0.174 120.220 119.950 0.161 0.000 2.735 47 F HA 0.445 4.979 4.527 0.012 0.000 0.308 47 F C 1.904 177.735 175.800 0.051 0.000 1.112 47 F CA -1.265 56.804 58.000 0.114 0.000 1.235 47 F CB -0.398 38.671 39.000 0.115 0.000 1.027 47 F HN 0.092 nan 8.300 nan 0.000 0.528 48 G N 0.238 109.128 108.800 0.150 0.000 2.469 48 G HA2 -0.249 3.721 3.960 0.017 0.000 0.220 48 G HA3 -0.249 3.721 3.960 0.017 0.000 0.220 48 G C 1.394 176.333 174.900 0.065 0.000 1.136 48 G CA 1.028 46.175 45.100 0.078 0.000 0.759 48 G HN 0.402 nan 8.290 nan 0.000 0.562 49 E N -1.393 118.848 120.200 0.068 0.000 2.538 49 E HA 0.322 4.682 4.350 0.017 0.000 0.207 49 E C -0.808 175.845 176.600 0.088 0.000 1.002 49 E CA -0.258 56.175 56.400 0.055 0.000 0.952 49 E CB 1.378 31.090 29.700 0.020 0.000 1.031 49 E HN 0.161 nan 8.360 nan 0.000 0.476 50 V N 2.150 122.157 119.914 0.155 0.000 2.569 50 V HA 0.277 4.407 4.120 0.017 0.000 0.301 50 V C -0.911 175.283 176.094 0.167 0.000 1.044 50 V CA -0.787 61.614 62.300 0.169 0.000 0.874 50 V CB 2.054 34.000 31.823 0.205 0.000 1.002 50 V HN 0.090 nan 8.190 nan 0.000 0.424 51 I N 6.268 126.905 120.570 0.112 0.000 2.359 51 I HA 0.403 4.583 4.170 0.017 0.000 0.284 51 I C -2.445 173.746 176.117 0.124 0.000 1.018 51 I CA -2.697 58.648 61.300 0.076 0.000 1.173 51 I CB 1.732 39.790 38.000 0.096 0.000 1.326 51 I HN 0.341 nan 8.210 nan 0.000 0.462 52 P HA 0.127 nan 4.420 nan 0.000 0.264 52 P C 1.016 178.350 177.300 0.058 0.000 1.183 52 P CA 0.857 63.959 63.100 0.003 0.000 0.763 52 P CB 0.673 32.355 31.700 -0.030 0.000 0.807 53 G N 1.643 110.435 108.800 -0.013 0.000 2.241 53 G HA2 -0.289 3.681 3.960 0.017 0.000 0.244 53 G HA3 -0.289 3.681 3.960 0.017 0.000 0.244 53 G C 0.329 174.983 174.900 -0.410 0.000 0.998 53 G CA -0.205 44.818 45.100 -0.128 0.000 0.621 53 G HN 0.465 nan 8.290 nan 0.000 0.519 54 F N 1.343 121.354 119.950 0.102 0.000 2.815 54 F HA 0.743 5.280 4.527 0.016 0.000 0.323 54 F C 1.011 176.849 175.800 0.063 0.000 1.151 54 F CA 0.261 58.325 58.000 0.106 0.000 1.191 54 F CB 0.750 39.795 39.000 0.076 0.000 1.069 54 F HN 0.504 nan 8.300 nan 0.000 0.514 55 A N -0.253 122.632 122.820 0.108 0.000 3.042 55 A HA 0.721 5.051 4.320 0.017 0.000 0.229 55 A C 0.150 177.748 177.584 0.023 0.000 1.185 55 A CA -0.140 51.936 52.037 0.066 0.000 0.844 55 A CB -0.083 18.938 19.000 0.034 0.000 1.403 55 A HN 0.085 nan 8.150 nan 0.000 0.555 56 S N -0.444 115.260 115.700 0.007 0.000 2.566 56 S HA 0.329 4.809 4.470 0.017 0.000 0.280 56 S C 1.185 175.778 174.600 -0.011 0.000 1.343 56 S CA 0.178 58.379 58.200 0.001 0.000 1.036 56 S CB 0.806 64.011 63.200 0.009 0.000 0.866 56 S HN 1.917 nan 8.310 nan 0.000 0.526 57 A N 3.378 126.192 122.820 -0.011 0.000 1.978 57 A HA 0.088 4.418 4.320 0.017 0.000 0.220 57 A C 2.268 179.851 177.584 -0.002 0.000 1.170 57 A CA 1.730 53.755 52.037 -0.019 0.000 0.636 57 A CB -1.792 17.197 19.000 -0.018 0.000 0.810 57 A HN 1.245 nan 8.150 nan 0.000 0.448 58 G N -0.138 108.670 108.800 0.014 0.000 2.442 58 G HA2 -0.200 3.771 3.960 0.017 0.000 0.219 58 G HA3 -0.200 3.771 3.960 0.017 0.000 0.219 58 G C 1.482 176.406 174.900 0.039 0.000 1.141 58 G CA 1.301 46.424 45.100 0.039 0.000 0.763 58 G HN 0.517 nan 8.290 nan 0.000 0.554 59 I N 0.527 121.092 120.570 -0.009 0.000 2.628 59 I HA -0.021 4.159 4.170 0.017 0.000 0.255 59 I C 2.176 178.276 176.117 -0.028 0.000 1.119 59 I CA 0.300 61.562 61.300 -0.063 0.000 1.448 59 I CB -0.111 37.756 38.000 -0.222 0.000 1.133 59 I HN 0.032 nan 8.210 nan 0.000 0.438 60 N N 1.300 119.981 118.700 -0.031 0.000 2.223 60 N HA -0.110 4.640 4.740 0.017 0.000 0.185 60 N C 1.767 177.268 175.510 -0.014 0.000 1.016 60 N CA 1.670 54.701 53.050 -0.032 0.000 0.863 60 N CB -0.435 38.024 38.487 -0.046 0.000 0.983 60 N HN 0.406 nan 8.380 nan 0.000 0.429 61 G N 0.258 109.060 108.800 0.003 0.000 2.838 61 G HA2 0.082 4.053 3.960 0.017 0.000 0.210 61 G HA3 0.082 4.053 3.960 0.017 0.000 0.210 61 G C 0.646 175.577 174.900 0.051 0.000 1.153 61 G CA -0.390 44.721 45.100 0.019 0.000 0.778 61 G HN 0.189 nan 8.290 nan 0.000 0.539 62 M N 1.512 121.157 119.600 0.075 0.000 2.252 62 M HA 0.118 4.609 4.480 0.017 0.000 0.333 62 M C -0.148 176.238 176.300 0.144 0.000 1.111 62 M CA -0.353 55.020 55.300 0.121 0.000 1.140 62 M CB 0.645 33.346 32.600 0.169 0.000 1.538 62 M HN -0.006 nan 8.290 nan 0.000 0.448 63 D N 2.750 123.238 120.400 0.147 0.000 2.487 63 D HA -0.137 4.514 4.640 0.017 0.000 0.243 63 D C 0.343 176.790 176.300 0.244 0.000 1.154 63 D CA 0.371 54.465 54.000 0.157 0.000 0.876 63 D CB 0.430 41.301 40.800 0.117 0.000 1.161 63 D HN 0.653 nan 8.370 nan 0.000 0.478 64 Y N 5.318 125.669 120.300 0.084 0.000 2.274 64 Y HA -0.143 4.420 4.550 0.022 0.000 0.290 64 Y C 2.044 178.007 175.900 0.105 0.000 1.145 64 Y CA 1.320 59.484 58.100 0.107 0.000 1.203 64 Y CB 0.020 38.539 38.460 0.098 0.000 0.984 64 Y HN 0.494 nan 8.280 nan 0.000 0.533 65 R N -0.283 120.285 120.500 0.113 0.000 2.105 65 R HA -0.164 4.187 4.340 0.017 0.000 0.239 65 R C 1.620 177.953 176.300 0.055 0.000 1.135 65 R CA 1.531 57.626 56.100 -0.008 0.000 0.967 65 R CB -0.195 30.097 30.300 -0.014 0.000 0.861 65 R HN 0.294 nan 8.270 nan 0.000 0.442 66 D N -0.340 120.140 120.400 0.134 0.000 2.234 66 D HA -0.056 4.594 4.640 0.017 0.000 0.205 66 D C 1.861 178.325 176.300 0.274 0.000 0.962 66 D CA 0.672 54.768 54.000 0.161 0.000 0.855 66 D CB 0.127 41.026 40.800 0.165 0.000 0.951 66 D HN 0.003 nan 8.370 nan 0.000 0.500 67 V N 1.372 121.515 119.914 0.381 0.000 2.255 67 V HA -0.176 3.954 4.120 0.017 0.000 0.243 67 V C 2.374 178.783 176.094 0.525 0.000 1.038 67 V CA 0.875 63.533 62.300 0.598 0.000 1.008 67 V CB -0.167 32.018 31.823 0.604 0.000 0.645 67 V HN 0.142 nan 8.190 nan 0.000 0.449 68 I N 1.383 122.098 120.570 0.241 0.000 2.361 68 I HA -0.148 4.032 4.170 0.017 0.000 0.251 68 I C 2.423 178.639 176.117 0.166 0.000 1.133 68 I CA 1.978 63.362 61.300 0.139 0.000 1.413 68 I CB -1.814 36.105 38.000 -0.134 0.000 1.073 68 I HN 0.413 nan 8.210 nan 0.000 0.424 69 G N -0.213 108.660 108.800 0.121 0.000 2.712 69 G HA2 -0.170 3.801 3.960 0.017 0.000 0.212 69 G HA3 -0.170 3.801 3.960 0.017 0.000 0.212 69 G C 1.780 176.718 174.900 0.064 0.000 1.142 69 G CA 0.034 45.179 45.100 0.074 0.000 0.789 69 G HN 0.187 nan 8.290 nan 0.000 0.535 70 R N 1.294 121.847 120.500 0.087 0.000 2.081 70 R HA 0.014 4.364 4.340 0.017 0.000 0.235 70 R C -0.170 176.094 176.300 -0.059 0.000 1.131 70 R CA 1.077 57.136 56.100 -0.069 0.000 0.960 70 R CB -1.187 28.932 30.300 -0.302 0.000 0.856 70 R HN 0.265 nan 8.270 nan 0.000 0.436 71 P HA -0.143 nan 4.420 nan 0.000 0.215 71 P C 1.276 178.599 177.300 0.037 0.000 1.157 71 P CA 1.183 64.301 63.100 0.031 0.000 0.868 71 P CB -0.020 31.757 31.700 0.128 0.000 0.788 72 V N 0.061 120.005 119.914 0.050 0.000 2.407 72 V HA -0.245 3.885 4.120 0.017 0.000 0.248 72 V C 2.514 178.620 176.094 0.019 0.000 1.055 72 V CA 2.023 64.350 62.300 0.045 0.000 1.049 72 V CB -1.128 30.725 31.823 0.050 0.000 0.662 72 V HN 0.238 nan 8.190 nan 0.000 0.455 73 E N 0.413 120.610 120.200 -0.006 0.000 2.077 73 E HA -0.252 4.108 4.350 0.017 0.000 0.193 73 E C 1.979 178.538 176.600 -0.067 0.000 0.989 73 E CA 1.874 58.251 56.400 -0.039 0.000 0.800 73 E CB -0.236 29.432 29.700 -0.053 0.000 0.746 73 E HN 0.756 nan 8.360 nan 0.000 0.452 74 N N 0.116 118.800 118.700 -0.027 0.000 2.084 74 N HA -0.179 4.572 4.740 0.017 0.000 0.190 74 N C 1.959 177.454 175.510 -0.025 0.000 1.030 74 N CA 0.995 54.077 53.050 0.053 0.000 0.849 74 N CB -0.209 38.377 38.487 0.165 0.000 1.012 74 N HN 0.220 nan 8.380 nan 0.000 0.423 75 A N 0.886 123.685 122.820 -0.036 0.000 1.908 75 A HA -0.120 4.210 4.320 0.017 0.000 0.218 75 A C 2.399 179.912 177.584 -0.119 0.000 1.181 75 A CA 1.275 53.284 52.037 -0.047 0.000 0.627 75 A CB -0.809 18.209 19.000 0.029 0.000 0.818 75 A HN 0.117 nan 8.150 nan 0.000 0.445 76 V N -0.354 119.511 119.914 -0.080 0.000 2.407 76 V HA -0.218 3.912 4.120 0.017 0.000 0.248 76 V C 2.722 178.610 176.094 -0.343 0.000 1.055 76 V CA 2.422 64.656 62.300 -0.109 0.000 1.049 76 V CB -1.250 30.596 31.823 0.039 0.000 0.662 76 V HN 0.616 nan 8.190 nan 0.000 0.455 77 T N -0.543 113.804 114.554 -0.345 0.000 2.708 77 T HA -0.235 4.125 4.350 0.017 0.000 0.266 77 T C 1.877 176.312 174.700 -0.441 0.000 1.037 77 T CA 1.775 63.564 62.100 -0.519 0.000 1.146 77 T CB -0.232 68.133 68.868 -0.839 0.000 0.865 77 T HN 0.636 nan 8.240 nan 0.000 0.435 78 E N 0.562 120.609 120.200 -0.255 0.000 2.070 78 E HA -0.173 4.187 4.350 0.017 0.000 0.197 78 E C 2.430 179.015 176.600 -0.026 0.000 1.004 78 E CA 1.417 57.866 56.400 0.081 0.000 0.805 78 E CB -0.513 29.259 29.700 0.120 0.000 0.744 78 E HN 0.519 nan 8.360 nan 0.000 0.451 79 G N -0.567 107.945 108.800 -0.480 0.000 2.432 79 G HA2 -0.234 3.737 3.960 0.017 0.000 0.219 79 G HA3 -0.234 3.737 3.960 0.017 0.000 0.219 79 G C 1.562 176.072 174.900 -0.650 0.000 1.135 79 G CA 1.272 45.826 45.100 -0.910 0.000 0.767 79 G HN 0.292 nan 8.290 nan 0.000 0.550 80 T N 0.014 114.207 114.554 -0.603 0.000 2.770 80 T HA -0.017 4.343 4.350 0.017 0.000 0.263 80 T C 1.949 176.500 174.700 -0.249 0.000 1.039 80 T CA 1.271 63.176 62.100 -0.325 0.000 1.142 80 T CB -0.384 68.292 68.868 -0.319 0.000 0.868 80 T HN 0.468 nan 8.240 nan 0.000 0.435 81 H N 0.147 119.063 119.070 -0.257 0.000 2.265 81 H HA -0.100 4.466 4.556 0.016 0.000 0.293 81 H C 1.903 176.999 175.328 -0.387 0.000 1.089 81 H CA 2.149 58.007 56.048 -0.318 0.000 1.244 81 H CB -0.314 29.216 29.762 -0.387 0.000 1.355 81 H HN 0.283 nan 8.280 nan 0.000 0.485 82 F N -1.575 118.234 119.950 -0.234 0.000 2.234 82 F HA -0.033 4.506 4.527 0.020 0.000 0.296 82 F C 1.209 176.527 175.800 -0.804 0.000 1.089 82 F CA 0.823 58.457 58.000 -0.609 0.000 1.343 82 F CB 0.196 38.640 39.000 -0.926 0.000 1.040 82 F HN 0.086 nan 8.300 nan 0.000 0.498 83 F N -1.757 118.264 119.950 0.119 0.000 2.706 83 F HA 0.282 4.824 4.527 0.024 0.000 0.313 83 F C 1.134 176.967 175.800 0.056 0.000 1.096 83 F CA -0.538 57.528 58.000 0.110 0.000 1.219 83 F CB -0.018 39.042 39.000 0.100 0.000 1.051 83 F HN -0.353 nan 8.300 nan 0.000 0.568 84 R N 0.778 121.342 120.500 0.106 0.000 3.835 84 R HA -0.271 4.080 4.340 0.017 0.000 0.455 84 R C 0.510 176.870 176.300 0.100 0.000 0.241 84 R CA 1.790 57.921 56.100 0.052 0.000 1.439 84 R CB -1.574 28.749 30.300 0.038 0.000 0.987 84 R HN 0.230 nan 8.270 nan 0.000 0.570 85 D N 1.611 122.061 120.400 0.082 0.000 2.363 85 D HA -0.013 4.637 4.640 0.017 0.000 0.226 85 D C 0.599 176.958 176.300 0.099 0.000 1.020 85 D CA 0.455 54.500 54.000 0.074 0.000 0.892 85 D CB -0.131 40.696 40.800 0.045 0.000 0.900 85 D HN 0.279 nan 8.370 nan 0.000 0.531 86 D N 0.201 120.696 120.400 0.158 0.000 2.323 86 D HA -0.050 4.601 4.640 0.017 0.000 0.209 86 D C 0.426 176.794 176.300 0.114 0.000 0.973 86 D CA -0.008 54.107 54.000 0.191 0.000 0.874 86 D CB -0.135 40.852 40.800 0.312 0.000 0.930 86 D HN 0.127 nan 8.370 nan 0.000 0.521 87 F N 2.384 122.231 119.950 -0.171 0.000 2.533 87 F HA 0.168 4.705 4.527 0.017 0.000 0.378 87 F C 0.177 175.806 175.800 -0.286 0.000 1.070 87 F CA -0.079 57.603 58.000 -0.530 0.000 1.172 87 F CB 0.094 38.885 39.000 -0.349 0.000 1.085 87 F HN -0.353 nan 8.300 nan 0.000 0.552 88 R N 5.812 125.847 120.500 -0.774 0.000 2.500 88 R HA 0.525 4.875 4.340 0.017 0.000 0.299 88 R C -1.418 174.550 176.300 -0.554 0.000 1.038 88 R CA -0.918 54.889 56.100 -0.488 0.000 0.903 88 R CB 1.887 32.110 30.300 -0.128 0.000 1.177 88 R HN 0.497 nan 8.270 nan 0.000 0.455 89 V N -1.286 118.250 119.914 -0.629 0.000 2.628 89 V HA 0.455 4.586 4.120 0.017 0.000 0.306 89 V C 0.024 176.013 176.094 -0.175 0.000 1.045 89 V CA -0.988 61.122 62.300 -0.316 0.000 0.905 89 V CB 2.028 33.696 31.823 -0.257 0.000 0.997 89 V HN 0.637 nan 8.190 nan 0.000 0.436 90 D N 2.688 123.031 120.400 -0.095 0.000 2.372 90 D HA 0.058 4.709 4.640 0.017 0.000 0.243 90 D C 1.524 177.795 176.300 -0.049 0.000 1.121 90 D CA 0.781 54.743 54.000 -0.063 0.000 0.898 90 D CB 2.102 42.878 40.800 -0.040 0.000 1.202 90 D HN 0.968 nan 8.370 nan 0.000 0.428 91 S N 3.537 119.214 115.700 -0.039 0.000 2.402 91 S HA -0.243 4.237 4.470 0.017 0.000 0.233 91 S C 1.310 175.903 174.600 -0.011 0.000 1.030 91 S CA 1.091 59.276 58.200 -0.024 0.000 1.003 91 S CB -0.142 63.046 63.200 -0.021 0.000 0.813 91 S HN 0.504 nan 8.310 nan 0.000 0.477 92 N N 2.282 120.976 118.700 -0.010 0.000 2.309 92 N HA 0.135 4.885 4.740 0.017 0.000 0.182 92 N C 1.869 177.383 175.510 0.006 0.000 1.018 92 N CA 1.211 54.261 53.050 -0.000 0.000 0.876 92 N CB -0.891 37.596 38.487 -0.001 0.000 0.972 92 N HN 0.659 nan 8.380 nan 0.000 0.434 93 A N 1.345 124.166 122.820 0.002 0.000 1.855 93 A HA -0.115 4.215 4.320 0.017 0.000 0.215 93 A C 2.116 179.713 177.584 0.022 0.000 1.191 93 A CA 1.341 53.385 52.037 0.012 0.000 0.613 93 A CB -0.320 18.682 19.000 0.004 0.000 0.829 93 A HN 0.219 nan 8.150 nan 0.000 0.442 94 K N -0.093 120.316 120.400 0.016 0.000 2.097 94 K HA 0.017 4.347 4.320 0.017 0.000 0.205 94 K C 2.246 178.861 176.600 0.024 0.000 1.050 94 K CA 1.005 57.307 56.287 0.024 0.000 0.938 94 K CB -0.321 32.188 32.500 0.015 0.000 0.718 94 K HN 0.433 nan 8.250 nan 0.000 0.442 95 A N 2.100 124.931 122.820 0.018 0.000 1.883 95 A HA -0.259 4.072 4.320 0.017 0.000 0.217 95 A C 2.098 179.703 177.584 0.034 0.000 1.186 95 A CA 2.103 54.153 52.037 0.021 0.000 0.624 95 A CB -0.398 18.611 19.000 0.016 0.000 0.822 95 A HN 0.217 nan 8.150 nan 0.000 0.444 96 K N -0.187 120.234 120.400 0.035 0.000 2.025 96 K HA -0.031 4.299 4.320 0.017 0.000 0.207 96 K C 1.596 178.226 176.600 0.051 0.000 1.049 96 K CA 1.990 58.303 56.287 0.042 0.000 0.933 96 K CB -0.791 31.730 32.500 0.036 0.000 0.714 96 K HN 0.153 nan 8.250 nan 0.000 0.438 97 V N 1.299 121.243 119.914 0.051 0.000 2.307 97 V HA -0.175 3.955 4.120 0.017 0.000 0.245 97 V C 2.477 178.614 176.094 0.071 0.000 1.045 97 V CA 1.905 64.241 62.300 0.060 0.000 1.024 97 V CB -0.977 30.883 31.823 0.063 0.000 0.651 97 V HN 0.534 nan 8.190 nan 0.000 0.449 98 A N 0.597 123.456 122.820 0.064 0.000 1.908 98 A HA -0.136 4.195 4.320 0.017 0.000 0.218 98 A C 2.412 180.052 177.584 0.093 0.000 1.181 98 A CA 2.086 54.163 52.037 0.066 0.000 0.627 98 A CB -1.248 17.773 19.000 0.034 0.000 0.818 98 A HN 0.537 nan 8.150 nan 0.000 0.445 99 G N -0.562 108.294 108.800 0.093 0.000 2.418 99 G HA2 -0.211 3.760 3.960 0.017 0.000 0.217 99 G HA3 -0.211 3.760 3.960 0.017 0.000 0.217 99 G C 1.153 176.133 174.900 0.134 0.000 1.158 99 G CA 1.262 46.447 45.100 0.141 0.000 0.771 99 G HN 0.460 nan 8.290 nan 0.000 0.545 100 D N 0.365 120.814 120.400 0.082 0.000 2.149 100 D HA -0.048 4.603 4.640 0.017 0.000 0.201 100 D C 2.574 178.886 176.300 0.019 0.000 0.972 100 D CA 0.194 54.219 54.000 0.041 0.000 0.835 100 D CB -0.037 40.786 40.800 0.038 0.000 0.966 100 D HN 0.170 nan 8.370 nan 0.000 0.476 101 I N 0.560 121.169 120.570 0.065 0.000 2.226 101 I HA -0.215 3.965 4.170 0.017 0.000 0.245 101 I C 2.221 178.354 176.117 0.028 0.000 1.100 101 I CA 0.759 62.104 61.300 0.076 0.000 1.374 101 I CB -1.167 36.928 38.000 0.158 0.000 1.057 101 I HN -0.009 nan 8.210 nan 0.000 0.413 102 F N 2.166 122.043 119.950 -0.122 0.000 2.126 102 F HA -0.247 4.286 4.527 0.010 0.000 0.299 102 F C 2.591 178.152 175.800 -0.398 0.000 1.096 102 F CA 2.173 60.041 58.000 -0.221 0.000 1.255 102 F CB -0.574 38.339 39.000 -0.146 0.000 0.997 102 F HN 0.223 nan 8.300 nan 0.000 0.479 103 E N 0.241 120.078 120.200 -0.605 0.000 2.051 103 E HA -0.200 4.160 4.350 0.017 0.000 0.192 103 E C 2.382 178.526 176.600 -0.760 0.000 0.991 103 E CA 1.853 57.645 56.400 -1.013 0.000 0.799 103 E CB -0.317 29.167 29.700 -0.359 0.000 0.748 103 E HN 0.544 nan 8.360 nan 0.000 0.449 104 I N 0.317 120.662 120.570 -0.375 0.000 2.163 104 I HA -0.228 3.952 4.170 0.017 0.000 0.240 104 I C 2.417 178.384 176.117 -0.250 0.000 1.081 104 I CA 0.639 61.793 61.300 -0.243 0.000 1.353 104 I CB -0.155 37.771 38.000 -0.124 0.000 1.054 104 I HN 0.072 nan 8.210 nan 0.000 0.407 105 V N 0.040 119.809 119.914 -0.241 0.000 2.295 105 V HA -0.270 3.860 4.120 0.017 0.000 0.246 105 V C 2.567 178.558 176.094 -0.173 0.000 1.049 105 V CA 2.097 64.259 62.300 -0.231 0.000 1.024 105 V CB -0.543 31.117 31.823 -0.272 0.000 0.648 105 V HN 0.351 nan 8.190 nan 0.000 0.447 106 S N 0.091 115.633 115.700 -0.263 0.000 2.359 106 S HA -0.217 4.264 4.470 0.017 0.000 0.224 106 S C 2.241 176.719 174.600 -0.203 0.000 1.035 106 S CA 1.863 59.933 58.200 -0.217 0.000 1.018 106 S CB -0.339 62.494 63.200 -0.612 0.000 0.876 106 S HN 0.641 nan 8.310 nan 0.000 0.448 107 S N 1.587 117.091 115.700 -0.326 0.000 2.370 107 S HA -0.109 4.371 4.470 0.017 0.000 0.226 107 S C 2.210 176.802 174.600 -0.013 0.000 1.033 107 S CA 1.047 59.172 58.200 -0.125 0.000 1.011 107 S CB -0.526 62.594 63.200 -0.135 0.000 0.852 107 S HN 0.626 nan 8.310 nan 0.000 0.457 108 A N 1.060 123.839 122.820 -0.068 0.000 1.902 108 A HA -0.027 4.303 4.320 0.017 0.000 0.217 108 A C 2.336 179.948 177.584 0.047 0.000 1.181 108 A CA 1.434 53.450 52.037 -0.035 0.000 0.623 108 A CB -0.811 18.117 19.000 -0.119 0.000 0.818 108 A HN 0.353 nan 8.150 nan 0.000 0.443 109 V N -0.030 119.912 119.914 0.048 0.000 2.427 109 V HA -0.280 3.850 4.120 0.017 0.000 0.248 109 V C 2.575 178.767 176.094 0.163 0.000 1.051 109 V CA 2.124 64.516 62.300 0.153 0.000 1.048 109 V CB -0.702 31.198 31.823 0.129 0.000 0.666 109 V HN 0.569 nan 8.190 nan 0.000 0.456 110 M N -1.512 118.140 119.600 0.087 0.000 2.394 110 M HA -0.129 4.362 4.480 0.017 0.000 0.264 110 M C 2.093 178.535 176.300 0.237 0.000 1.073 110 M CA 1.471 56.810 55.300 0.065 0.000 1.111 110 M CB -0.325 32.089 32.600 -0.310 0.000 1.401 110 M HN 0.592 nan 8.290 nan 0.000 0.448 111 W N 2.371 123.674 121.300 0.004 0.000 2.381 111 W HA -0.201 4.472 4.660 0.020 0.000 0.321 111 W C 1.628 178.127 176.519 -0.033 0.000 1.196 111 W CA 1.748 59.105 57.345 0.021 0.000 1.304 111 W CB -0.644 28.802 29.460 -0.025 0.000 1.166 111 W HN 0.253 nan 8.180 nan 0.000 0.473 112 N N 0.501 119.240 118.700 0.066 0.000 2.132 112 N HA -0.212 4.539 4.740 0.017 0.000 0.191 112 N C 1.739 177.082 175.510 -0.279 0.000 1.015 112 N CA 2.317 55.123 53.050 -0.408 0.000 0.864 112 N CB -1.245 36.483 38.487 -1.265 0.000 1.006 112 N HN 0.105 nan 8.380 nan 0.000 0.430 113 C N 0.352 119.648 119.300 -0.006 0.000 2.429 113 C HA 0.035 4.505 4.460 0.017 0.000 0.277 113 C C 2.813 177.940 174.990 0.228 0.000 1.262 113 C CA 0.538 59.673 59.018 0.195 0.000 1.733 113 C CB -1.308 26.372 27.740 -0.101 0.000 2.010 113 C HN 0.511 nan 8.230 nan 0.000 0.483 114 A N 0.519 123.411 122.820 0.120 0.000 1.930 114 A HA 0.113 4.443 4.320 0.017 0.000 0.217 114 A C 2.340 179.955 177.584 0.052 0.000 1.175 114 A CA 1.957 54.025 52.037 0.052 0.000 0.627 114 A CB -0.833 18.139 19.000 -0.047 0.000 0.815 114 A HN 0.551 nan 8.150 nan 0.000 0.443 115 A N -0.060 122.717 122.820 -0.073 0.000 1.841 115 A HA -0.205 4.125 4.320 0.017 0.000 0.216 115 A C 2.245 179.861 177.584 0.052 0.000 1.199 115 A CA 1.939 53.949 52.037 -0.046 0.000 0.621 115 A CB -0.632 18.316 19.000 -0.088 0.000 0.835 115 A HN 0.527 nan 8.150 nan 0.000 0.445 116 R N -1.309 119.222 120.500 0.052 0.000 2.096 116 R HA -0.213 4.137 4.340 0.017 0.000 0.240 116 R C 2.213 178.599 176.300 0.145 0.000 1.139 116 R CA 2.003 58.089 56.100 -0.023 0.000 0.952 116 R CB -0.426 29.773 30.300 -0.167 0.000 0.854 116 R HN 0.849 nan 8.270 nan 0.000 0.436 117 W N 1.679 123.074 121.300 0.158 0.000 2.358 117 W HA -0.193 4.478 4.660 0.018 0.000 0.303 117 W C 1.053 177.642 176.519 0.117 0.000 1.208 117 W CA 1.438 58.923 57.345 0.234 0.000 1.274 117 W CB -0.510 29.063 29.460 0.188 0.000 1.138 117 W HN 0.172 nan 8.180 nan 0.000 0.515 118 N N 0.522 119.391 118.700 0.282 0.000 2.058 118 N HA -0.193 4.557 4.740 0.017 0.000 0.191 118 N C 2.008 177.524 175.510 0.010 0.000 1.037 118 N CA 2.056 55.178 53.050 0.121 0.000 0.848 118 N CB -1.156 37.423 38.487 0.154 0.000 1.021 118 N HN 0.036 nan 8.380 nan 0.000 0.422 119 S N 0.676 116.398 115.700 0.036 0.000 2.372 119 S HA -0.146 4.334 4.470 0.017 0.000 0.227 119 S C 1.873 176.469 174.600 -0.007 0.000 1.044 119 S CA 1.027 59.235 58.200 0.012 0.000 1.050 119 S CB -0.403 62.800 63.200 0.005 0.000 0.901 119 S HN 0.260 nan 8.310 nan 0.000 0.447 120 L N 1.071 122.295 121.223 0.003 0.000 2.093 120 L HA 0.084 4.435 4.340 0.017 0.000 0.208 120 L C 2.164 178.926 176.870 -0.180 0.000 1.085 120 L CA 1.655 56.479 54.840 -0.027 0.000 0.755 120 L CB -0.467 41.642 42.059 0.083 0.000 0.904 120 L HN 0.313 nan 8.230 nan 0.000 0.435 121 M N -1.860 117.567 119.600 -0.287 0.000 2.476 121 M HA 0.002 4.492 4.480 0.017 0.000 0.262 121 M C 1.602 177.808 176.300 -0.157 0.000 1.079 121 M CA 0.788 55.892 55.300 -0.325 0.000 1.104 121 M CB -0.546 31.828 32.600 -0.376 0.000 1.409 121 M HN 0.091 nan 8.290 nan 0.000 0.467 122 V N -0.270 119.587 119.914 -0.096 0.000 3.271 122 V HA 0.263 4.393 4.120 0.017 0.000 0.327 122 V C 1.193 177.263 176.094 -0.040 0.000 1.389 122 V CA 0.712 62.984 62.300 -0.046 0.000 1.156 122 V CB -0.309 31.508 31.823 -0.011 0.000 1.103 122 V HN 0.700 nan 8.190 nan 0.000 0.453 123 G N 0.823 109.588 108.800 -0.058 0.000 2.153 123 G HA2 -0.267 3.703 3.960 0.017 0.000 0.252 123 G HA3 -0.267 3.703 3.960 0.017 0.000 0.252 123 G C 0.148 175.034 174.900 -0.023 0.000 0.994 123 G CA 0.779 45.853 45.100 -0.045 0.000 0.698 123 G HN 0.575 nan 8.290 nan 0.000 0.521 124 E N -0.210 119.981 120.200 -0.014 0.000 3.218 124 E HA 0.527 4.888 4.350 0.017 0.000 0.265 124 E C 1.421 178.031 176.600 0.017 0.000 1.393 124 E CA -0.490 55.911 56.400 0.001 0.000 1.160 124 E CB 0.188 29.890 29.700 0.003 0.000 1.272 124 E HN 0.342 nan 8.360 nan 0.000 0.720 125 G N -0.219 108.599 108.800 0.030 0.000 2.616 125 G HA2 -0.014 3.957 3.960 0.017 0.000 0.268 125 G HA3 -0.014 3.957 3.960 0.017 0.000 0.268 125 G C -1.220 173.761 174.900 0.135 0.000 1.213 125 G CA -0.609 44.532 45.100 0.068 0.000 0.926 125 G HN 0.457 nan 8.290 nan 0.000 0.523 126 W N 1.908 123.177 121.300 -0.052 0.000 2.357 126 W HA 0.391 5.062 4.660 0.017 0.000 0.317 126 W C 0.220 176.733 176.519 -0.010 0.000 1.101 126 W CA -0.937 56.377 57.345 -0.052 0.000 1.380 126 W CB 0.411 29.828 29.460 -0.071 0.000 1.266 126 W HN 0.490 nan 8.180 nan 0.000 0.419 127 R N 1.889 122.177 120.500 -0.353 0.000 2.944 127 R HA -0.010 4.341 4.340 0.017 0.000 0.279 127 R C 1.069 177.192 176.300 -0.294 0.000 1.048 127 R CA 1.192 57.142 56.100 -0.251 0.000 1.196 127 R CB 0.366 30.539 30.300 -0.212 0.000 1.134 127 R HN 0.549 nan 8.270 nan 0.000 0.525 128 S N -1.650 113.985 115.700 -0.108 0.000 2.874 128 S HA 0.094 4.574 4.470 0.017 0.000 0.257 128 S C -0.618 173.986 174.600 0.007 0.000 0.975 128 S CA -0.651 57.528 58.200 -0.035 0.000 1.326 128 S CB 0.609 63.835 63.200 0.042 0.000 1.215 128 S HN 0.310 nan 8.310 nan 0.000 0.679 129 Q N 3.689 123.498 119.800 0.015 0.000 2.431 129 Q HA 0.554 4.905 4.340 0.017 0.000 0.249 129 Q C -2.512 173.538 176.000 0.083 0.000 1.025 129 Q CA -1.860 53.964 55.803 0.036 0.000 0.835 129 Q CB 1.010 29.768 28.738 0.033 0.000 1.207 129 Q HN 0.392 nan 8.270 nan 0.000 0.490 130 P HA 0.345 nan 4.420 nan 0.000 0.278 130 P C -0.537 176.766 177.300 0.005 0.000 1.266 130 P CA -0.651 62.450 63.100 0.002 0.000 0.807 130 P CB 1.331 32.992 31.700 -0.066 0.000 1.094 131 R N 0.552 120.989 120.500 -0.106 0.000 2.265 131 R HA 0.444 4.794 4.340 0.017 0.000 0.314 131 R C -0.794 175.403 176.300 -0.171 0.000 1.053 131 R CA -0.111 55.964 56.100 -0.041 0.000 0.931 131 R CB 0.361 30.649 30.300 -0.019 0.000 1.024 131 R HN 0.506 nan 8.270 nan 0.000 0.457 132 Y N 0.004 120.422 120.300 0.195 0.000 2.421 132 Y HA 0.137 4.697 4.550 0.017 0.000 0.339 132 Y C 0.240 176.325 175.900 0.308 0.000 0.996 132 Y CA -0.648 57.607 58.100 0.258 0.000 1.046 132 Y CB 2.382 41.033 38.460 0.319 0.000 1.226 132 Y HN 0.495 nan 8.280 nan 0.000 0.445 133 S N 3.862 119.727 115.700 0.274 0.000 2.629 133 S HA -0.013 4.467 4.470 0.017 0.000 0.302 133 S C 0.422 174.950 174.600 -0.120 0.000 1.244 133 S CA -0.192 58.060 58.200 0.088 0.000 1.098 133 S CB -0.151 63.078 63.200 0.048 0.000 0.858 133 S HN 0.625 nan 8.310 nan 0.000 0.502 134 R N 4.763 125.043 120.500 -0.367 0.000 2.474 134 R HA -0.052 4.298 4.340 0.017 0.000 0.290 134 R C -2.394 173.415 176.300 -0.818 0.000 0.918 134 R CA -0.561 54.894 56.100 -1.076 0.000 1.130 134 R CB -0.091 29.814 30.300 -0.659 0.000 0.881 134 R HN 0.310 nan 8.270 nan 0.000 0.416 135 P HA 0.021 nan 4.420 nan 0.000 0.271 135 P C 0.344 177.421 177.300 -0.372 0.000 1.218 135 P CA -0.176 62.616 63.100 -0.513 0.000 0.780 135 P CB 1.136 32.590 31.700 -0.410 0.000 0.901 136 T N -0.063 114.368 114.554 -0.205 0.000 3.009 136 T HA 0.036 4.397 4.350 0.017 0.000 0.258 136 T C 0.870 175.487 174.700 -0.138 0.000 1.063 136 T CA 0.042 62.045 62.100 -0.161 0.000 1.139 136 T CB -0.493 68.312 68.868 -0.105 0.000 0.890 136 T HN 0.106 nan 8.240 nan 0.000 0.471 137 L N 4.319 125.479 121.223 -0.104 0.000 2.593 137 L HA 0.203 4.553 4.340 0.017 0.000 0.287 137 L C 0.582 177.354 176.870 -0.164 0.000 1.243 137 L CA -0.097 54.689 54.840 -0.090 0.000 0.890 137 L CB 0.251 42.313 42.059 0.005 0.000 1.134 137 L HN 0.531 nan 8.230 nan 0.000 0.502 138 S N 5.408 121.031 115.700 -0.127 0.000 2.531 138 S HA 0.430 4.911 4.470 0.017 0.000 0.279 138 S C -2.259 172.239 174.600 -0.170 0.000 1.305 138 S CA -1.178 56.941 58.200 -0.136 0.000 1.058 138 S CB 0.244 63.388 63.200 -0.094 0.000 0.899 138 S HN 0.546 nan 8.310 nan 0.000 0.493 139 P HA 0.367 nan 4.420 nan 0.000 0.270 139 P C -0.549 176.659 177.300 -0.154 0.000 1.223 139 P CA -0.169 62.793 63.100 -0.230 0.000 0.785 139 P CB 0.699 32.277 31.700 -0.202 0.000 0.923 140 S N 1.097 116.707 115.700 -0.150 0.000 2.583 140 S HA 0.359 4.839 4.470 0.017 0.000 0.294 140 S C -2.583 171.971 174.600 -0.077 0.000 1.121 140 S CA -0.966 57.181 58.200 -0.089 0.000 0.910 140 S CB 0.885 64.048 63.200 -0.062 0.000 1.102 140 S HN 0.077 nan 8.310 nan 0.000 0.451 141 P HA 0.063 nan 4.420 nan 0.000 0.230 141 P C 0.853 178.147 177.300 -0.010 0.000 1.158 141 P CA 0.512 63.595 63.100 -0.028 0.000 0.769 141 P CB 0.027 31.721 31.700 -0.011 0.000 0.807 142 R N 0.153 120.645 120.500 -0.013 0.000 2.323 142 R HA 0.064 4.415 4.340 0.017 0.000 0.198 142 R C 1.085 177.393 176.300 0.013 0.000 0.988 142 R CA 0.542 56.639 56.100 -0.006 0.000 1.041 142 R CB -0.277 30.015 30.300 -0.013 0.000 0.926 142 R HN 0.386 nan 8.270 nan 0.000 0.476 143 R N -0.129 120.396 120.500 0.041 0.000 2.668 143 R HA 0.213 4.563 4.340 0.017 0.000 0.435 143 R C -0.414 176.046 176.300 0.267 0.000 1.059 143 R CA -0.333 55.842 56.100 0.125 0.000 1.073 143 R CB 0.205 30.588 30.300 0.138 0.000 1.401 143 R HN 0.007 nan 8.270 nan 0.000 0.590 144 Q N 1.231 121.128 119.800 0.161 0.000 2.454 144 Q HA 0.284 4.635 4.340 0.017 0.000 0.247 144 Q C 0.194 176.277 176.000 0.138 0.000 1.028 144 Q CA -0.276 55.659 55.803 0.221 0.000 0.910 144 Q CB 1.767 30.555 28.738 0.084 0.000 1.276 144 Q HN 0.279 nan 8.270 nan 0.000 0.489 145 V N -2.477 117.501 119.914 0.106 0.000 2.960 145 V HA 0.939 5.070 4.120 0.017 0.000 0.315 145 V C -0.945 175.066 176.094 -0.138 0.000 1.087 145 V CA -1.103 61.175 62.300 -0.038 0.000 0.982 145 V CB 1.714 33.495 31.823 -0.070 0.000 1.039 145 V HN 0.799 nan 8.190 nan 0.000 0.437 146 A N 2.226 124.929 122.820 -0.195 0.000 2.342 146 A HA 0.819 5.149 4.320 0.017 0.000 0.323 146 A C -0.634 176.920 177.584 -0.049 0.000 1.125 146 A CA -0.695 51.188 52.037 -0.256 0.000 0.785 146 A CB 1.658 20.362 19.000 -0.493 0.000 1.221 146 A HN 1.260 nan 8.150 nan 0.000 0.463 147 V N 3.984 123.910 119.914 0.021 0.000 2.334 147 V HA 0.276 4.406 4.120 0.017 0.000 0.267 147 V C -0.403 175.887 176.094 0.326 0.000 1.040 147 V CA 0.044 62.437 62.300 0.155 0.000 0.866 147 V CB 0.491 32.427 31.823 0.188 0.000 1.019 147 V HN 0.683 nan 8.190 nan 0.000 0.468 148 L N 4.902 126.237 121.223 0.186 0.000 2.313 148 L HA 0.456 4.806 4.340 0.017 0.000 0.273 148 L C 0.242 177.156 176.870 0.073 0.000 1.028 148 L CA -0.524 54.432 54.840 0.194 0.000 0.871 148 L CB 1.083 43.233 42.059 0.152 0.000 1.242 148 L HN 0.509 nan 8.230 nan 0.000 0.434 149 N N 4.379 123.129 118.700 0.084 0.000 2.427 149 N HA 0.169 4.920 4.740 0.017 0.000 0.269 149 N C -0.682 174.761 175.510 -0.111 0.000 1.235 149 N CA 0.132 53.179 53.050 -0.005 0.000 0.934 149 N CB 0.512 38.990 38.487 -0.015 0.000 1.121 149 N HN 0.467 nan 8.380 nan 0.000 0.480 150 L N 5.376 126.481 121.223 -0.197 0.000 2.349 150 L HA 0.437 4.787 4.340 0.017 0.000 0.275 150 L C -1.604 175.044 176.870 -0.371 0.000 1.115 150 L CA -1.729 52.830 54.840 -0.467 0.000 0.820 150 L CB 1.056 42.885 42.059 -0.384 0.000 1.135 150 L HN 0.443 nan 8.230 nan 0.000 0.445 151 P HA 0.164 nan 4.420 nan 0.000 0.276 151 P C -0.813 176.438 177.300 -0.082 0.000 1.252 151 P CA -0.689 62.245 63.100 -0.278 0.000 0.802 151 P CB 0.669 32.159 31.700 -0.350 0.000 1.035 152 R N 0.493 120.982 120.500 -0.019 0.000 2.585 152 R HA 0.077 4.427 4.340 0.017 0.000 0.275 152 R C 0.869 177.204 176.300 0.059 0.000 1.018 152 R CA 0.597 56.717 56.100 0.034 0.000 1.072 152 R CB -0.423 29.896 30.300 0.032 0.000 0.953 152 R HN 0.606 nan 8.270 nan 0.000 0.419 153 S N 0.623 116.371 115.700 0.080 0.000 2.765 153 S HA -0.201 4.279 4.470 0.017 0.000 0.266 153 S C -0.041 174.628 174.600 0.116 0.000 1.302 153 S CA 0.671 58.921 58.200 0.082 0.000 1.274 153 S CB -0.964 62.276 63.200 0.068 0.000 1.559 153 S HN 0.561 nan 8.310 nan 0.000 0.658 154 F N 2.952 122.880 119.950 -0.037 0.000 2.450 154 F HA 0.494 5.030 4.527 0.015 0.000 0.339 154 F C 0.359 176.158 175.800 -0.002 0.000 1.146 154 F CA -0.289 57.681 58.000 -0.050 0.000 1.267 154 F CB 0.661 39.592 39.000 -0.115 0.000 1.178 154 F HN 0.114 nan 8.300 nan 0.000 0.585 155 D N 5.959 125.873 120.400 -0.811 0.000 2.471 155 D HA 0.078 4.728 4.640 0.017 0.000 0.245 155 D C 0.859 176.564 176.300 -0.991 0.000 1.116 155 D CA -0.557 53.045 54.000 -0.664 0.000 0.853 155 D CB 0.448 40.956 40.800 -0.487 0.000 1.123 155 D HN 0.684 nan 8.370 nan 0.000 0.540 156 W N 3.398 124.465 121.300 -0.388 0.000 2.392 156 W HA -0.120 4.549 4.660 0.014 0.000 0.279 156 W C 0.556 177.011 176.519 -0.107 0.000 1.225 156 W CA 0.137 57.420 57.345 -0.104 0.000 1.233 156 W CB -0.965 28.553 29.460 0.097 0.000 1.122 156 W HN 0.150 nan 8.180 nan 0.000 0.561 157 V N 2.781 122.244 119.914 -0.752 0.000 2.688 157 V HA -0.326 3.804 4.120 0.017 0.000 0.256 157 V C 2.855 178.819 176.094 -0.217 0.000 1.084 157 V CA 2.602 64.548 62.300 -0.591 0.000 1.103 157 V CB -1.154 30.196 31.823 -0.787 0.000 0.688 157 V HN 0.432 nan 8.190 nan 0.000 0.480 158 S N -0.939 114.617 115.700 -0.241 0.000 2.607 158 S HA 0.074 4.555 4.470 0.017 0.000 0.224 158 S C 1.674 176.339 174.600 0.109 0.000 0.969 158 S CA 0.570 58.715 58.200 -0.093 0.000 0.927 158 S CB -0.325 62.775 63.200 -0.166 0.000 0.772 158 S HN 0.563 nan 8.310 nan 0.000 0.533 159 L N 0.362 121.705 121.223 0.201 0.000 2.179 159 L HA 0.250 4.600 4.340 0.017 0.000 0.208 159 L C 0.843 177.814 176.870 0.168 0.000 1.096 159 L CA 0.362 55.367 54.840 0.275 0.000 0.779 159 L CB -0.403 41.869 42.059 0.355 0.000 0.922 159 L HN 0.284 nan 8.230 nan 0.000 0.443 160 L N 0.880 122.185 121.223 0.137 0.000 2.456 160 L HA 0.084 4.434 4.340 0.017 0.000 0.272 160 L C 0.347 177.250 176.870 0.055 0.000 1.189 160 L CA -0.519 54.379 54.840 0.097 0.000 0.846 160 L CB 0.665 42.783 42.059 0.098 0.000 1.111 160 L HN -0.096 nan 8.230 nan 0.000 0.475 161 V N 1.180 121.117 119.914 0.038 0.000 2.928 161 V HA -0.037 4.093 4.120 0.017 0.000 0.307 161 V C -1.630 174.474 176.094 0.017 0.000 1.105 161 V CA -0.868 61.443 62.300 0.019 0.000 1.223 161 V CB -0.213 31.614 31.823 0.007 0.000 0.930 161 V HN 0.665 nan 8.190 nan 0.000 0.499 162 P HA -0.151 nan 4.420 nan 0.000 0.216 162 P C 1.485 178.789 177.300 0.006 0.000 1.154 162 P CA 1.883 64.987 63.100 0.008 0.000 0.865 162 P CB 0.158 31.862 31.700 0.008 0.000 0.789 163 E N -0.862 119.342 120.200 0.007 0.000 2.085 163 E HA -0.133 4.227 4.350 0.017 0.000 0.194 163 E C 2.153 178.758 176.600 0.009 0.000 0.994 163 E CA 1.550 57.954 56.400 0.007 0.000 0.801 163 E CB -1.016 28.687 29.700 0.005 0.000 0.743 163 E HN 0.179 nan 8.360 nan 0.000 0.453 164 S N 0.575 116.283 115.700 0.013 0.000 2.368 164 S HA -0.173 4.307 4.470 0.017 0.000 0.224 164 S C 1.883 176.491 174.600 0.013 0.000 1.029 164 S CA 0.987 59.198 58.200 0.019 0.000 0.988 164 S CB -0.220 63.000 63.200 0.034 0.000 0.838 164 S HN 0.290 nan 8.310 nan 0.000 0.462 165 Q N 0.723 120.525 119.800 0.003 0.000 2.135 165 Q HA -0.186 4.164 4.340 0.017 0.000 0.204 165 Q C 2.011 178.005 176.000 -0.011 0.000 0.981 165 Q CA 1.291 57.083 55.803 -0.019 0.000 0.856 165 Q CB -0.245 28.476 28.738 -0.028 0.000 0.902 165 Q HN 0.632 nan 8.270 nan 0.000 0.425 166 E N -0.094 120.106 120.200 0.001 0.000 2.150 166 E HA -0.130 4.230 4.350 0.017 0.000 0.193 166 E C 2.076 178.689 176.600 0.021 0.000 0.985 166 E CA 1.021 57.425 56.400 0.007 0.000 0.814 166 E CB 0.103 29.807 29.700 0.008 0.000 0.752 166 E HN 0.117 nan 8.360 nan 0.000 0.466 167 V N 1.252 121.180 119.914 0.023 0.000 2.295 167 V HA -0.271 3.860 4.120 0.017 0.000 0.246 167 V C 2.192 178.328 176.094 0.070 0.000 1.049 167 V CA 1.605 63.926 62.300 0.035 0.000 1.024 167 V CB -0.399 31.433 31.823 0.016 0.000 0.648 167 V HN 0.259 nan 8.190 nan 0.000 0.447 168 I N 0.112 120.715 120.570 0.056 0.000 2.202 168 I HA -0.192 3.988 4.170 0.017 0.000 0.242 168 I C 2.650 178.840 176.117 0.122 0.000 1.091 168 I CA 1.656 63.016 61.300 0.100 0.000 1.368 168 I CB -0.383 37.625 38.000 0.014 0.000 1.058 168 I HN 0.351 nan 8.210 nan 0.000 0.410 169 E N 1.397 121.622 120.200 0.041 0.000 2.085 169 E HA -0.266 4.094 4.350 0.017 0.000 0.194 169 E C 2.002 178.616 176.600 0.024 0.000 0.994 169 E CA 1.615 58.023 56.400 0.013 0.000 0.801 169 E CB -0.139 29.555 29.700 -0.010 0.000 0.743 169 E HN 0.285 nan 8.360 nan 0.000 0.453 170 E N -0.307 119.924 120.200 0.051 0.000 2.038 170 E HA -0.175 4.185 4.350 0.017 0.000 0.195 170 E C 1.973 178.618 176.600 0.075 0.000 1.000 170 E CA 1.231 57.663 56.400 0.053 0.000 0.803 170 E CB -0.662 29.076 29.700 0.065 0.000 0.750 170 E HN 0.423 nan 8.360 nan 0.000 0.448 171 F N 1.907 121.849 119.950 -0.014 0.000 2.095 171 F HA -0.211 4.326 4.527 0.016 0.000 0.298 171 F C 2.401 178.194 175.800 -0.011 0.000 1.104 171 F CA 1.769 59.763 58.000 -0.010 0.000 1.232 171 F CB -0.169 38.825 39.000 -0.011 0.000 0.987 171 F HN -0.117 nan 8.300 nan 0.000 0.475 172 R N 0.239 120.602 120.500 -0.229 0.000 2.075 172 R HA -0.069 4.282 4.340 0.017 0.000 0.232 172 R C 2.521 178.685 176.300 -0.227 0.000 1.126 172 R CA 1.160 57.067 56.100 -0.320 0.000 0.963 172 R CB -0.904 29.327 30.300 -0.116 0.000 0.858 172 R HN 0.413 nan 8.270 nan 0.000 0.435 173 A N 0.869 123.612 122.820 -0.129 0.000 1.948 173 A HA -0.140 4.190 4.320 0.017 0.000 0.220 173 A C 2.373 179.889 177.584 -0.113 0.000 1.177 173 A CA 1.874 53.854 52.037 -0.094 0.000 0.636 173 A CB -1.242 17.726 19.000 -0.053 0.000 0.815 173 A HN 0.490 nan 8.150 nan 0.000 0.449 174 G N -0.087 108.626 108.800 -0.145 0.000 2.440 174 G HA2 -0.198 3.772 3.960 0.017 0.000 0.218 174 G HA3 -0.198 3.772 3.960 0.017 0.000 0.218 174 G C 1.517 176.314 174.900 -0.171 0.000 1.154 174 G CA 1.151 46.166 45.100 -0.141 0.000 0.767 174 G HN 0.480 nan 8.290 nan 0.000 0.552 175 L N -0.567 120.493 121.223 -0.273 0.000 2.109 175 L HA 0.080 4.431 4.340 0.017 0.000 0.207 175 L C 3.028 179.816 176.870 -0.136 0.000 1.086 175 L CA 0.574 55.280 54.840 -0.224 0.000 0.760 175 L CB -0.323 41.548 42.059 -0.314 0.000 0.910 175 L HN 0.096 nan 8.230 nan 0.000 0.437 176 R N 0.952 121.376 120.500 -0.127 0.000 2.189 176 R HA -0.128 4.222 4.340 0.017 0.000 0.218 176 R C 2.305 178.568 176.300 -0.062 0.000 1.074 176 R CA 1.038 57.088 56.100 -0.084 0.000 0.991 176 R CB -0.127 30.126 30.300 -0.077 0.000 0.883 176 R HN 0.485 nan 8.270 nan 0.000 0.457 177 K N 0.507 120.870 120.400 -0.062 0.000 2.097 177 K HA -0.114 4.216 4.320 0.017 0.000 0.206 177 K C 0.485 177.063 176.600 -0.038 0.000 1.049 177 K CA 1.599 57.860 56.287 -0.044 0.000 0.933 177 K CB 0.049 32.525 32.500 -0.040 0.000 0.717 177 K HN 0.017 nan 8.250 nan 0.000 0.442 178 D N 0.804 121.178 120.400 -0.043 0.000 2.325 178 D HA 0.078 4.728 4.640 0.017 0.000 0.234 178 D C 0.520 176.801 176.300 -0.031 0.000 1.122 178 D CA 0.744 54.724 54.000 -0.033 0.000 0.850 178 D CB 0.462 41.242 40.800 -0.032 0.000 0.921 178 D HN 0.578 nan 8.370 nan 0.000 0.513 179 G N 1.108 109.887 108.800 -0.035 0.000 2.198 179 G HA2 -0.291 3.679 3.960 0.017 0.000 0.260 179 G HA3 -0.291 3.679 3.960 0.017 0.000 0.260 179 G C 0.216 175.098 174.900 -0.031 0.000 1.025 179 G CA 0.266 45.348 45.100 -0.030 0.000 0.769 179 G HN 0.343 nan 8.290 nan 0.000 0.507 180 L N -1.283 119.914 121.223 -0.043 0.000 2.260 180 L HA 0.954 5.305 4.340 0.017 0.000 0.265 180 L C 0.898 177.735 176.870 -0.055 0.000 1.015 180 L CA -0.609 54.207 54.840 -0.041 0.000 0.826 180 L CB 2.036 44.067 42.059 -0.046 0.000 1.373 180 L HN 0.336 nan 8.230 nan 0.000 0.450 181 G N -0.170 108.605 108.800 -0.042 0.000 2.645 181 G HA2 0.581 4.551 3.960 0.017 0.000 0.292 181 G HA3 0.581 4.551 3.960 0.017 0.000 0.292 181 G C -2.235 172.661 174.900 -0.008 0.000 1.415 181 G CA -0.341 44.732 45.100 -0.046 0.000 0.785 181 G HN 0.287 nan 8.290 nan 0.000 0.483 182 L N 1.200 122.431 121.223 0.014 0.000 2.448 182 L HA 0.452 4.803 4.340 0.017 0.000 0.257 182 L C -2.427 174.492 176.870 0.081 0.000 1.504 182 L CA -1.261 53.638 54.840 0.098 0.000 0.852 182 L CB 1.323 43.488 42.059 0.176 0.000 1.051 182 L HN 0.258 nan 8.230 nan 0.000 0.518 183 P HA 0.353 nan 4.420 nan 0.000 0.269 183 P C -0.702 176.642 177.300 0.073 0.000 1.209 183 P CA 0.031 63.154 63.100 0.040 0.000 0.776 183 P CB 0.620 32.345 31.700 0.041 0.000 0.876 184 T N -1.508 113.029 114.554 -0.030 0.000 2.855 184 T HA 0.565 4.925 4.350 0.017 0.000 0.281 184 T C 0.569 175.257 174.700 -0.019 0.000 1.007 184 T CA -0.482 61.595 62.100 -0.037 0.000 1.009 184 T CB 1.530 70.136 68.868 -0.436 0.000 0.983 184 T HN 0.422 nan 8.240 nan 0.000 0.455 185 S N 1.954 117.746 115.700 0.153 0.000 3.769 185 S HA 0.743 5.224 4.470 0.017 0.000 0.183 185 S C 0.153 174.945 174.600 0.320 0.000 0.903 185 S CA -0.106 58.187 58.200 0.155 0.000 1.413 185 S CB 0.721 64.020 63.200 0.164 0.000 0.753 185 S HN 1.023 nan 8.310 nan 0.000 0.773 186 T N 2.347 117.140 114.554 0.399 0.000 3.047 186 T HA 0.569 4.929 4.350 0.017 0.000 0.340 186 T C -3.185 171.699 174.700 0.308 0.000 1.421 186 T CA -1.208 61.163 62.100 0.451 0.000 1.090 186 T CB 1.728 70.849 68.868 0.420 0.000 1.292 186 T HN 0.475 nan 8.240 nan 0.000 0.480 187 P HA 0.366 nan 4.420 nan 0.000 0.274 187 P C -0.093 177.207 177.300 0.000 0.000 1.256 187 P CA -0.014 63.107 63.100 0.035 0.000 0.795 187 P CB 0.761 32.178 31.700 -0.472 0.000 1.038 188 D N -0.719 119.648 120.400 -0.056 0.000 2.224 188 D HA 0.064 4.715 4.640 0.017 0.000 0.205 188 D C 0.530 176.812 176.300 -0.029 0.000 0.965 188 D CA 1.163 55.168 54.000 0.008 0.000 0.852 188 D CB -0.060 40.811 40.800 0.118 0.000 0.947 188 D HN 0.208 nan 8.370 nan 0.000 0.494 189 L N -0.658 120.474 121.223 -0.152 0.000 2.472 189 L HA 0.613 4.963 4.340 0.017 0.000 0.260 189 L C -2.020 174.702 176.870 -0.248 0.000 0.963 189 L CA -0.776 53.979 54.840 -0.142 0.000 0.829 189 L CB 2.041 44.051 42.059 -0.081 0.000 1.348 189 L HN -0.158 nan 8.230 nan 0.000 0.408 190 A N 4.145 126.873 122.820 -0.154 0.000 2.343 190 A HA 0.731 5.061 4.320 0.017 0.000 0.308 190 A C -1.316 176.210 177.584 -0.096 0.000 1.092 190 A CA -0.505 51.435 52.037 -0.161 0.000 0.751 190 A CB 1.719 20.674 19.000 -0.075 0.000 1.203 190 A HN 0.416 nan 8.150 nan 0.000 0.452 191 V N 3.541 123.383 119.914 -0.119 0.000 2.406 191 V HA 0.481 4.611 4.120 0.017 0.000 0.272 191 V C 0.290 176.372 176.094 -0.020 0.000 1.043 191 V CA -0.159 62.124 62.300 -0.029 0.000 0.915 191 V CB 0.922 32.773 31.823 0.047 0.000 0.988 191 V HN 0.978 nan 8.190 nan 0.000 0.466 192 V N 3.414 123.315 119.914 -0.022 0.000 2.864 192 V HA 0.669 4.799 4.120 0.017 0.000 0.314 192 V C -0.177 175.880 176.094 -0.062 0.000 1.073 192 V CA -0.982 61.298 62.300 -0.034 0.000 0.956 192 V CB 1.900 33.706 31.823 -0.028 0.000 1.023 192 V HN 0.413 nan 8.190 nan 0.000 0.435 193 V N 4.377 124.260 119.914 -0.052 0.000 2.485 193 V HA 0.079 4.209 4.120 0.017 0.000 0.287 193 V C 0.570 176.594 176.094 -0.116 0.000 1.022 193 V CA 0.026 62.290 62.300 -0.060 0.000 1.067 193 V CB 0.588 32.389 31.823 -0.037 0.000 0.967 193 V HN 0.802 nan 8.190 nan 0.000 0.479 194 L N 9.872 131.000 121.223 -0.159 0.000 2.559 194 L HA 0.215 4.565 4.340 0.017 0.000 0.274 194 L C -2.045 174.709 176.870 -0.195 0.000 1.205 194 L CA -0.721 53.966 54.840 -0.254 0.000 0.907 194 L CB 0.117 41.996 42.059 -0.300 0.000 1.153 194 L HN 0.459 nan 8.230 nan 0.000 0.490 195 P HA -0.041 nan 4.420 nan 0.000 0.264 195 P C 0.382 177.541 177.300 -0.235 0.000 1.183 195 P CA 0.195 63.110 63.100 -0.308 0.000 0.763 195 P CB 0.542 31.883 31.700 -0.598 0.000 0.807 196 E N 4.035 124.144 120.200 -0.152 0.000 2.068 196 E HA -0.332 4.029 4.350 0.017 0.000 0.207 196 E C 1.630 178.203 176.600 -0.044 0.000 1.032 196 E CA 1.948 58.303 56.400 -0.075 0.000 0.839 196 E CB -0.248 29.418 29.700 -0.056 0.000 0.758 196 E HN 0.552 nan 8.360 nan 0.000 0.457 197 E N -0.391 119.749 120.200 -0.101 0.000 2.352 197 E HA -0.229 4.131 4.350 0.017 0.000 0.203 197 E C 1.218 177.969 176.600 0.253 0.000 1.024 197 E CA 1.187 57.583 56.400 -0.007 0.000 0.842 197 E CB -0.330 29.314 29.700 -0.092 0.000 0.753 197 E HN 0.411 nan 8.360 nan 0.000 0.508 198 F N 0.644 120.626 119.950 0.053 0.000 2.724 198 F HA 0.272 4.809 4.527 0.017 0.000 0.306 198 F C 2.031 177.894 175.800 0.106 0.000 1.100 198 F CA -0.523 57.552 58.000 0.124 0.000 1.255 198 F CB -0.403 38.696 39.000 0.164 0.000 1.072 198 F HN -0.087 nan 8.300 nan 0.000 0.589 199 Q N 1.001 120.918 119.800 0.196 0.000 2.458 199 Q HA -0.208 4.142 4.340 0.017 0.000 0.215 199 Q C 1.274 177.353 176.000 0.133 0.000 0.989 199 Q CA 1.527 57.399 55.803 0.115 0.000 0.895 199 Q CB -0.345 28.421 28.738 0.046 0.000 0.934 199 Q HN 0.463 nan 8.270 nan 0.000 0.475 200 N N -0.890 117.908 118.700 0.162 0.000 2.205 200 N HA -0.001 4.749 4.740 0.017 0.000 0.201 200 N C -0.459 175.134 175.510 0.138 0.000 1.128 200 N CA 0.050 53.175 53.050 0.124 0.000 0.867 200 N CB 0.423 38.969 38.487 0.098 0.000 0.996 200 N HN -0.066 nan 8.380 nan 0.000 0.503 201 D N 1.174 121.703 120.400 0.215 0.000 2.313 201 D HA 0.112 4.762 4.640 0.017 0.000 0.247 201 D C 0.865 177.256 176.300 0.152 0.000 1.094 201 D CA -0.007 54.098 54.000 0.174 0.000 0.925 201 D CB 1.516 42.454 40.800 0.230 0.000 1.188 201 D HN 0.217 nan 8.370 nan 0.000 0.430 202 E N 1.067 121.281 120.200 0.022 0.000 2.340 202 E HA -0.037 4.323 4.350 0.017 0.000 0.198 202 E C 1.955 178.525 176.600 -0.051 0.000 0.961 202 E CA 0.242 56.647 56.400 0.009 0.000 0.905 202 E CB -0.006 29.689 29.700 -0.009 0.000 0.884 202 E HN 0.511 nan 8.360 nan 0.000 0.491 203 M N -0.794 118.686 119.600 -0.200 0.000 2.267 203 M HA -0.069 4.421 4.480 0.017 0.000 0.263 203 M C 1.352 177.508 176.300 -0.240 0.000 1.063 203 M CA 1.603 56.732 55.300 -0.284 0.000 1.090 203 M CB -0.755 31.541 32.600 -0.505 0.000 1.392 203 M HN 0.019 nan 8.290 nan 0.000 0.422 204 W N 1.151 122.432 121.300 -0.031 0.000 2.937 204 W HA 0.144 4.813 4.660 0.016 0.000 0.245 204 W C 1.876 178.294 176.519 -0.168 0.000 1.306 204 W CA -0.109 57.144 57.345 -0.154 0.000 1.470 204 W CB 0.027 29.426 29.460 -0.102 0.000 1.132 204 W HN 0.197 nan 8.180 nan 0.000 0.675 205 R N 0.032 120.586 120.500 0.091 0.000 2.446 205 R HA 0.118 4.468 4.340 0.017 0.000 0.254 205 R C -0.144 176.168 176.300 0.019 0.000 0.918 205 R CA -0.018 56.113 56.100 0.052 0.000 1.069 205 R CB 0.188 30.527 30.300 0.064 0.000 1.194 205 R HN 0.170 nan 8.270 nan 0.000 0.534 206 E N 2.474 122.691 120.200 0.028 0.000 2.105 206 E HA 0.072 4.432 4.350 0.017 0.000 0.285 206 E C -0.762 175.891 176.600 0.088 0.000 1.055 206 E CA -0.082 56.343 56.400 0.041 0.000 0.843 206 E CB 0.891 30.615 29.700 0.039 0.000 1.067 206 E HN 0.096 nan 8.360 nan 0.000 0.398 207 E N 3.033 123.250 120.200 0.027 0.000 2.376 207 E HA 0.064 4.424 4.350 0.017 0.000 0.266 207 E C 0.336 176.957 176.600 0.034 0.000 1.009 207 E CA -0.102 56.298 56.400 -0.000 0.000 0.902 207 E CB 0.528 30.164 29.700 -0.107 0.000 0.972 207 E HN 0.464 nan 8.360 nan 0.000 0.439 208 I N -0.921 119.680 120.570 0.053 0.000 2.764 208 I HA 0.357 4.537 4.170 0.017 0.000 0.294 208 I C 0.784 176.892 176.117 -0.015 0.000 1.045 208 I CA -0.430 60.869 61.300 -0.002 0.000 1.340 208 I CB 1.366 39.324 38.000 -0.071 0.000 1.436 208 I HN 0.447 nan 8.210 nan 0.000 0.567 209 A N 3.293 126.111 122.820 -0.004 0.000 2.147 209 A HA 0.642 4.973 4.320 0.017 0.000 0.211 209 A C 0.968 178.571 177.584 0.031 0.000 1.160 209 A CA 0.629 52.677 52.037 0.019 0.000 0.781 209 A CB -0.449 18.561 19.000 0.016 0.000 0.842 209 A HN 1.126 nan 8.150 nan 0.000 0.475 210 G N -1.896 106.913 108.800 0.014 0.000 2.495 210 G HA2 0.453 4.423 3.960 0.017 0.000 0.294 210 G HA3 0.453 4.423 3.960 0.017 0.000 0.294 210 G C -1.169 173.738 174.900 0.011 0.000 1.397 210 G CA -0.761 44.365 45.100 0.043 0.000 0.790 210 G HN 0.142 nan 8.290 nan 0.000 0.486 211 L N 2.331 123.589 121.223 0.059 0.000 2.956 211 L HA 0.272 4.623 4.340 0.017 0.000 0.232 211 L C 1.198 178.095 176.870 0.046 0.000 1.291 211 L CA -0.518 54.338 54.840 0.027 0.000 1.122 211 L CB -0.047 42.047 42.059 0.060 0.000 1.461 211 L HN 0.721 nan 8.230 nan 0.000 0.470 212 T N -3.909 110.655 114.554 0.016 0.000 2.903 212 T HA 0.062 4.423 4.350 0.017 0.000 0.314 212 T C 1.513 176.206 174.700 -0.011 0.000 1.078 212 T CA -0.577 61.528 62.100 0.009 0.000 1.114 212 T CB 1.279 70.143 68.868 -0.008 0.000 0.987 212 T HN 0.261 nan 8.240 nan 0.000 0.548 213 R N 1.695 122.193 120.500 -0.003 0.000 2.119 213 R HA -0.100 4.250 4.340 0.017 0.000 0.246 213 R C -0.713 175.562 176.300 -0.042 0.000 1.146 213 R CA 1.785 57.877 56.100 -0.015 0.000 0.962 213 R CB -1.905 28.392 30.300 -0.005 0.000 0.863 213 R HN 0.592 nan 8.270 nan 0.000 0.442 214 P HA -0.042 nan 4.420 nan 0.000 0.217 214 P C 0.490 177.726 177.300 -0.107 0.000 1.150 214 P CA 1.392 64.451 63.100 -0.068 0.000 0.832 214 P CB -0.116 31.549 31.700 -0.059 0.000 0.787 215 N N -1.289 117.341 118.700 -0.116 0.000 2.300 215 N HA -0.089 4.661 4.740 0.017 0.000 0.179 215 N C 1.791 177.161 175.510 -0.232 0.000 1.016 215 N CA 0.504 53.441 53.050 -0.187 0.000 0.876 215 N CB -0.308 38.079 38.487 -0.168 0.000 0.979 215 N HN 0.211 nan 8.380 nan 0.000 0.432 216 Q N 0.711 120.420 119.800 -0.151 0.000 2.045 216 Q HA -0.164 4.187 4.340 0.017 0.000 0.206 216 Q C 1.922 177.837 176.000 -0.141 0.000 0.991 216 Q CA 1.251 56.974 55.803 -0.133 0.000 0.851 216 Q CB -0.163 28.536 28.738 -0.065 0.000 0.911 216 Q HN 0.466 nan 8.270 nan 0.000 0.418 217 I N 0.209 120.710 120.570 -0.115 0.000 2.179 217 I HA -0.269 3.911 4.170 0.017 0.000 0.242 217 I C 2.309 178.338 176.117 -0.147 0.000 1.088 217 I CA 0.575 61.815 61.300 -0.100 0.000 1.357 217 I CB -0.277 37.678 38.000 -0.075 0.000 1.051 217 I HN 0.240 nan 8.210 nan 0.000 0.409 218 L N 0.568 121.669 121.223 -0.204 0.000 2.013 218 L HA -0.235 4.115 4.340 0.017 0.000 0.212 218 L C 2.191 178.834 176.870 -0.377 0.000 1.073 218 L CA 2.060 56.738 54.840 -0.271 0.000 0.753 218 L CB -0.537 41.334 42.059 -0.314 0.000 0.890 218 L HN 0.091 nan 8.230 nan 0.000 0.432 219 L N -0.823 120.117 121.223 -0.471 0.000 2.068 219 L HA -0.056 4.294 4.340 0.017 0.000 0.204 219 L C 2.706 179.452 176.870 -0.206 0.000 1.076 219 L CA 1.792 56.278 54.840 -0.590 0.000 0.753 219 L CB -1.131 40.541 42.059 -0.645 0.000 0.910 219 L HN 0.520 nan 8.230 nan 0.000 0.439 220 S N -1.515 114.116 115.700 -0.115 0.000 2.489 220 S HA 0.014 4.494 4.470 0.017 0.000 0.228 220 S C 1.884 176.581 174.600 0.162 0.000 0.995 220 S CA 0.568 58.779 58.200 0.018 0.000 0.934 220 S CB -0.599 62.599 63.200 -0.005 0.000 0.771 220 S HN 0.346 nan 8.310 nan 0.000 0.522 221 G N 0.707 109.534 108.800 0.044 0.000 2.777 221 G HA2 0.380 4.350 3.960 0.017 0.000 0.211 221 G HA3 0.380 4.350 3.960 0.017 0.000 0.211 221 G C 1.458 176.283 174.900 -0.125 0.000 1.149 221 G CA 0.294 45.371 45.100 -0.039 0.000 0.785 221 G HN 0.644 nan 8.290 nan 0.000 0.536 222 A N 1.252 124.108 122.820 0.059 0.000 1.948 222 A HA -0.132 4.199 4.320 0.017 0.000 0.220 222 A C 2.179 179.891 177.584 0.213 0.000 1.177 222 A CA 1.841 54.010 52.037 0.219 0.000 0.636 222 A CB -0.820 18.494 19.000 0.522 0.000 0.815 222 A HN 0.774 nan 8.150 nan 0.000 0.449 223 Y N -0.379 120.000 120.300 0.132 0.000 2.315 223 Y HA -0.184 4.377 4.550 0.019 0.000 0.288 223 Y C 2.047 178.032 175.900 0.142 0.000 1.154 223 Y CA 1.392 59.535 58.100 0.072 0.000 1.229 223 Y CB -0.978 37.356 38.460 -0.210 0.000 0.980 223 Y HN 0.406 nan 8.280 nan 0.000 0.540 224 Q N 0.741 120.058 119.800 -0.805 0.000 2.084 224 Q HA -0.153 4.197 4.340 0.017 0.000 0.202 224 Q C 2.225 178.198 176.000 -0.045 0.000 0.978 224 Q CA 1.843 57.358 55.803 -0.480 0.000 0.844 224 Q CB -0.207 28.232 28.738 -0.498 0.000 0.898 224 Q HN 0.593 nan 8.270 nan 0.000 0.426 225 R N -0.093 120.447 120.500 0.066 0.000 2.189 225 R HA -0.081 4.269 4.340 0.017 0.000 0.223 225 R C 1.477 178.031 176.300 0.423 0.000 1.092 225 R CA 0.793 57.043 56.100 0.250 0.000 0.989 225 R CB 0.025 30.505 30.300 0.301 0.000 0.876 225 R HN 0.159 nan 8.270 nan 0.000 0.457 226 L N 0.051 121.468 121.223 0.323 0.000 2.664 226 L HA 0.102 4.452 4.340 0.017 0.000 0.233 226 L C 0.263 177.254 176.870 0.202 0.000 1.113 226 L CA 0.142 55.144 54.840 0.269 0.000 0.896 226 L CB 0.292 42.480 42.059 0.217 0.000 1.163 226 L HN 0.022 nan 8.230 nan 0.000 0.497 227 Q N 0.341 120.276 119.800 0.226 0.000 2.286 227 Q HA 0.242 4.592 4.340 0.017 0.000 0.290 227 Q C 1.216 177.303 176.000 0.145 0.000 1.049 227 Q CA 0.990 56.930 55.803 0.228 0.000 0.923 227 Q CB 0.303 29.194 28.738 0.255 0.000 1.183 227 Q HN 0.388 nan 8.270 nan 0.000 0.383 228 G N 2.880 111.751 108.800 0.117 0.000 2.179 228 G HA2 -0.328 3.642 3.960 0.017 0.000 0.260 228 G HA3 -0.328 3.642 3.960 0.017 0.000 0.260 228 G C 0.642 175.565 174.900 0.038 0.000 0.977 228 G CA 0.345 45.487 45.100 0.069 0.000 0.641 228 G HN 0.661 nan 8.290 nan 0.000 0.533 229 R N -0.866 119.653 120.500 0.032 0.000 2.476 229 R HA 0.408 4.758 4.340 0.017 0.000 0.276 229 R C 0.211 176.484 176.300 -0.044 0.000 0.941 229 R CA 0.209 56.287 56.100 -0.038 0.000 1.088 229 R CB 1.293 31.527 30.300 -0.110 0.000 1.216 229 R HN 0.288 nan 8.270 nan 0.000 0.533 230 V N 2.052 121.970 119.914 0.007 0.000 2.435 230 V HA 0.223 4.354 4.120 0.017 0.000 0.290 230 V C 0.071 176.176 176.094 0.018 0.000 1.030 230 V CA -0.964 61.340 62.300 0.006 0.000 0.881 230 V CB 1.840 33.690 31.823 0.044 0.000 0.983 230 V HN 0.071 nan 8.190 nan 0.000 0.445 231 Q N 4.553 124.353 119.800 -0.000 0.000 2.312 231 Q HA 0.276 4.627 4.340 0.017 0.000 0.236 231 Q C -1.678 174.335 176.000 0.022 0.000 0.965 231 Q CA -1.949 53.859 55.803 0.008 0.000 0.894 231 Q CB 0.920 29.654 28.738 -0.007 0.000 1.225 231 Q HN 0.343 nan 8.270 nan 0.000 0.478 232 P HA -0.150 nan 4.420 nan 0.000 0.215 232 P C 0.926 178.229 177.300 0.006 0.000 1.157 232 P CA 1.800 64.921 63.100 0.035 0.000 0.874 232 P CB 0.078 31.795 31.700 0.028 0.000 0.790 233 G N -0.807 107.990 108.800 -0.004 0.000 2.848 233 G HA2 -0.136 3.834 3.960 0.017 0.000 0.208 233 G HA3 -0.136 3.834 3.960 0.017 0.000 0.208 233 G C 1.055 175.945 174.900 -0.016 0.000 1.152 233 G CA 0.137 45.228 45.100 -0.015 0.000 0.789 233 G HN 0.316 nan 8.290 nan 0.000 0.531 234 E N -0.327 119.866 120.200 -0.012 0.000 2.481 234 E HA 0.191 4.551 4.350 0.017 0.000 0.198 234 E C 0.208 176.799 176.600 -0.015 0.000 1.027 234 E CA -0.362 56.028 56.400 -0.016 0.000 0.900 234 E CB 0.442 30.129 29.700 -0.023 0.000 0.993 234 E HN 0.381 nan 8.360 nan 0.000 0.482 235 I N 1.908 122.467 120.570 -0.018 0.000 2.389 235 I HA -0.007 4.174 4.170 0.017 0.000 0.295 235 I C 0.950 177.042 176.117 -0.042 0.000 1.117 235 I CA -0.018 61.258 61.300 -0.040 0.000 1.317 235 I CB 0.959 38.913 38.000 -0.076 0.000 1.431 235 I HN 0.028 nan 8.210 nan 0.000 0.521 236 S N 5.517 121.210 115.700 -0.011 0.000 2.356 236 S HA 0.100 4.580 4.470 0.017 0.000 0.219 236 S C 0.305 174.960 174.600 0.093 0.000 1.036 236 S CA 0.457 58.696 58.200 0.066 0.000 0.965 236 S CB 0.104 63.372 63.200 0.114 0.000 0.864 236 S HN 0.457 nan 8.310 nan 0.000 0.471 237 L N 0.790 121.996 121.223 -0.028 0.000 2.381 237 L HA 0.775 5.126 4.340 0.017 0.000 0.268 237 L C -0.994 175.653 176.870 -0.373 0.000 0.997 237 L CA -0.758 53.931 54.840 -0.251 0.000 0.818 237 L CB 1.393 43.185 42.059 -0.445 0.000 1.310 237 L HN 0.125 nan 8.230 nan 0.000 0.416 238 A N 4.321 126.814 122.820 -0.545 0.000 2.317 238 A HA 0.816 5.146 4.320 0.017 0.000 0.327 238 A C -1.260 175.707 177.584 -1.029 0.000 1.178 238 A CA -0.516 50.989 52.037 -0.886 0.000 0.817 238 A CB 1.264 19.456 19.000 -1.346 0.000 1.189 238 A HN 0.502 nan 8.150 nan 0.000 0.489 239 V N 1.093 120.444 119.914 -0.939 0.000 2.628 239 V HA 0.739 4.869 4.120 0.017 0.000 0.306 239 V C 0.353 175.960 176.094 -0.811 0.000 1.045 239 V CA -0.425 61.319 62.300 -0.927 0.000 0.905 239 V CB 1.670 32.801 31.823 -1.154 0.000 0.997 239 V HN 1.205 nan 8.190 nan 0.000 0.436 240 A N 4.021 126.539 122.820 -0.504 0.000 2.287 240 A HA 0.863 5.193 4.320 0.017 0.000 0.317 240 A C -0.939 176.347 177.584 -0.497 0.000 1.220 240 A CA -0.337 51.525 52.037 -0.292 0.000 0.835 240 A CB 0.298 19.346 19.000 0.080 0.000 1.180 240 A HN 0.585 nan 8.150 nan 0.000 0.500 241 F N 1.480 121.390 119.950 -0.067 0.000 2.394 241 F HA 0.499 5.036 4.527 0.016 0.000 0.340 241 F C 0.741 176.667 175.800 0.211 0.000 1.105 241 F CA 0.046 58.056 58.000 0.017 0.000 1.124 241 F CB 1.503 40.316 39.000 -0.312 0.000 1.145 241 F HN 0.413 nan 8.300 nan 0.000 0.505 242 K N 2.978 123.712 120.400 0.557 0.000 2.668 242 K HA 0.230 4.560 4.320 0.017 0.000 0.246 242 K C 0.644 177.405 176.600 0.268 0.000 0.976 242 K CA -0.696 55.803 56.287 0.353 0.000 0.902 242 K CB 2.139 34.758 32.500 0.198 0.000 1.172 242 K HN 0.593 nan 8.250 nan 0.000 0.452 243 R N 0.954 121.526 120.500 0.121 0.000 2.105 243 R HA -0.085 4.265 4.340 0.017 0.000 0.239 243 R C 0.514 176.663 176.300 -0.253 0.000 1.135 243 R CA 1.750 57.618 56.100 -0.387 0.000 0.967 243 R CB 0.199 30.322 30.300 -0.294 0.000 0.861 243 R HN 0.664 nan 8.270 nan 0.000 0.442 244 S N -1.178 114.468 115.700 -0.090 0.000 2.632 244 S HA 0.550 5.030 4.470 0.017 0.000 0.289 244 S C -0.562 174.027 174.600 -0.019 0.000 1.115 244 S CA -1.127 57.034 58.200 -0.065 0.000 0.889 244 S CB 2.068 65.236 63.200 -0.054 0.000 1.116 244 S HN 0.079 nan 8.310 nan 0.000 0.486 245 L N 1.228 122.436 121.223 -0.025 0.000 2.331 245 L HA 0.699 5.050 4.340 0.017 0.000 0.275 245 L C 0.152 177.009 176.870 -0.023 0.000 1.022 245 L CA -1.013 53.813 54.840 -0.024 0.000 0.812 245 L CB 1.297 43.321 42.059 -0.059 0.000 1.257 245 L HN 0.542 nan 8.230 nan 0.000 0.435 246 R N 0.164 120.654 120.500 -0.015 0.000 2.892 246 R HA 0.306 4.656 4.340 0.017 0.000 0.265 246 R C 0.951 177.238 176.300 -0.021 0.000 1.025 246 R CA -0.383 55.710 56.100 -0.012 0.000 0.982 246 R CB 1.775 32.080 30.300 0.008 0.000 1.185 246 R HN 0.778 nan 8.270 nan 0.000 0.484 247 S N 0.002 115.696 115.700 -0.009 0.000 2.400 247 S HA -0.189 4.291 4.470 0.017 0.000 0.232 247 S C 1.084 175.746 174.600 0.103 0.000 1.025 247 S CA 1.777 59.981 58.200 0.007 0.000 0.993 247 S CB -0.238 62.979 63.200 0.028 0.000 0.808 247 S HN 0.713 nan 8.310 nan 0.000 0.478 248 D N 1.058 121.520 120.400 0.104 0.000 2.289 248 D HA -0.088 4.562 4.640 0.017 0.000 0.207 248 D C 1.513 177.923 176.300 0.183 0.000 0.966 248 D CA 0.353 54.452 54.000 0.165 0.000 0.868 248 D CB -0.393 40.460 40.800 0.088 0.000 0.943 248 D HN 0.424 nan 8.370 nan 0.000 0.514 249 R N 0.317 120.871 120.500 0.090 0.000 2.480 249 R HA 0.315 4.665 4.340 0.017 0.000 0.277 249 R C 1.483 177.799 176.300 0.026 0.000 1.008 249 R CA -0.175 55.968 56.100 0.073 0.000 1.090 249 R CB 0.370 30.701 30.300 0.052 0.000 1.234 249 R HN 0.227 nan 8.270 nan 0.000 0.549 250 L N -0.936 120.233 121.223 -0.090 0.000 2.477 250 L HA 0.052 4.403 4.340 0.017 0.000 0.220 250 L C 1.054 177.767 176.870 -0.262 0.000 1.106 250 L CA 0.805 55.462 54.840 -0.306 0.000 0.851 250 L CB 0.024 41.599 42.059 -0.808 0.000 0.994 250 L HN 0.221 nan 8.230 nan 0.000 0.462 251 Y N -0.833 119.515 120.300 0.080 0.000 2.503 251 Y HA -0.033 4.526 4.550 0.015 0.000 0.278 251 Y C 2.707 178.668 175.900 0.101 0.000 1.111 251 Y CA 0.271 58.422 58.100 0.086 0.000 1.270 251 Y CB 0.004 38.490 38.460 0.044 0.000 1.063 251 Y HN 0.103 nan 8.280 nan 0.000 0.548 252 Q N 1.185 121.102 119.800 0.196 0.000 2.084 252 Q HA -0.142 4.208 4.340 0.017 0.000 0.202 252 Q C -0.989 175.072 176.000 0.102 0.000 0.978 252 Q CA 1.748 57.653 55.803 0.170 0.000 0.844 252 Q CB -1.144 27.679 28.738 0.142 0.000 0.898 252 Q HN 0.287 nan 8.270 nan 0.000 0.426 253 P HA -0.095 nan 4.420 nan 0.000 0.218 253 P C 1.531 178.504 177.300 -0.546 0.000 1.152 253 P CA 0.702 63.596 63.100 -0.343 0.000 0.826 253 P CB -0.195 31.305 31.700 -0.332 0.000 0.790 254 L N -1.529 119.565 121.223 -0.215 0.000 2.046 254 L HA -0.158 4.193 4.340 0.017 0.000 0.208 254 L C 2.366 179.198 176.870 -0.064 0.000 1.077 254 L CA 1.813 56.574 54.840 -0.131 0.000 0.747 254 L CB -1.411 40.712 42.059 0.106 0.000 0.896 254 L HN -0.081 nan 8.230 nan 0.000 0.432 255 Y N 0.049 120.335 120.300 -0.023 0.000 2.184 255 Y HA -0.208 4.352 4.550 0.017 0.000 0.290 255 Y C 2.590 178.490 175.900 0.001 0.000 1.129 255 Y CA 1.977 60.092 58.100 0.026 0.000 1.144 255 Y CB -0.113 38.392 38.460 0.075 0.000 0.995 255 Y HN 0.313 nan 8.280 nan 0.000 0.513 256 E N 0.467 120.678 120.200 0.017 0.000 2.110 256 E HA -0.148 4.212 4.350 0.017 0.000 0.193 256 E C 2.212 178.741 176.600 -0.118 0.000 0.988 256 E CA 1.329 57.742 56.400 0.022 0.000 0.804 256 E CB -0.520 29.309 29.700 0.214 0.000 0.745 256 E HN 0.519 nan 8.360 nan 0.000 0.458 257 A N 0.792 123.384 122.820 -0.379 0.000 1.902 257 A HA -0.212 4.118 4.320 0.017 0.000 0.217 257 A C 2.030 179.506 177.584 -0.180 0.000 1.181 257 A CA 1.640 53.482 52.037 -0.325 0.000 0.623 257 A CB -0.669 17.952 19.000 -0.632 0.000 0.818 257 A HN 0.274 nan 8.150 nan 0.000 0.443 258 N N -0.029 118.536 118.700 -0.224 0.000 2.223 258 N HA -0.119 4.631 4.740 0.017 0.000 0.185 258 N C 1.693 177.106 175.510 -0.162 0.000 1.016 258 N CA 1.657 54.603 53.050 -0.173 0.000 0.863 258 N CB -0.152 38.216 38.487 -0.198 0.000 0.983 258 N HN 0.324 nan 8.380 nan 0.000 0.429 259 V N 1.674 121.457 119.914 -0.219 0.000 2.379 259 V HA -0.099 4.031 4.120 0.017 0.000 0.243 259 V C 2.397 178.522 176.094 0.053 0.000 1.035 259 V CA 0.948 63.192 62.300 -0.093 0.000 1.035 259 V CB -0.322 31.453 31.823 -0.079 0.000 0.673 259 V HN 0.216 nan 8.190 nan 0.000 0.457 260 M N -0.473 119.148 119.600 0.036 0.000 2.108 260 M HA -0.328 4.162 4.480 0.017 0.000 0.257 260 M C 2.311 178.540 176.300 -0.119 0.000 1.071 260 M CA 2.101 57.313 55.300 -0.146 0.000 1.093 260 M CB -0.531 31.819 32.600 -0.416 0.000 1.345 260 M HN 0.399 nan 8.290 nan 0.000 0.403 261 Q N 0.159 119.907 119.800 -0.088 0.000 2.049 261 Q HA -0.115 4.235 4.340 0.017 0.000 0.198 261 Q C 2.161 177.950 176.000 -0.353 0.000 0.971 261 Q CA 1.236 56.994 55.803 -0.076 0.000 0.833 261 Q CB -0.272 28.520 28.738 0.090 0.000 0.896 261 Q HN 0.505 nan 8.270 nan 0.000 0.434 262 L N 0.539 121.525 121.223 -0.396 0.000 2.021 262 L HA -0.265 4.086 4.340 0.017 0.000 0.215 262 L C 1.973 178.499 176.870 -0.573 0.000 1.074 262 L CA 1.448 55.864 54.840 -0.706 0.000 0.760 262 L CB -0.083 41.821 42.059 -0.258 0.000 0.889 262 L HN 0.247 nan 8.230 nan 0.000 0.433 263 L N -1.392 119.680 121.223 -0.252 0.000 2.102 263 L HA -0.129 4.221 4.340 0.017 0.000 0.202 263 L C 2.378 179.192 176.870 -0.094 0.000 1.076 263 L CA 0.748 55.506 54.840 -0.136 0.000 0.761 263 L CB -0.320 41.815 42.059 0.126 0.000 0.921 263 L HN 0.258 nan 8.230 nan 0.000 0.444 264 L N -0.661 120.532 121.223 -0.049 0.000 2.095 264 L HA -0.105 4.246 4.340 0.017 0.000 0.204 264 L C 2.411 179.232 176.870 -0.081 0.000 1.080 264 L CA 1.123 55.941 54.840 -0.037 0.000 0.759 264 L CB -0.263 41.763 42.059 -0.056 0.000 0.914 264 L HN 0.233 nan 8.230 nan 0.000 0.439 265 E N -0.080 120.042 120.200 -0.130 0.000 2.022 265 E HA -0.076 4.284 4.350 0.017 0.000 0.190 265 E C 2.169 178.688 176.600 -0.136 0.000 0.973 265 E CA 0.910 57.262 56.400 -0.080 0.000 0.816 265 E CB -0.376 29.349 29.700 0.041 0.000 0.781 265 E HN 0.418 nan 8.360 nan 0.000 0.456 266 G N 0.931 109.476 108.800 -0.425 0.000 2.443 266 G HA2 -0.182 3.788 3.960 0.017 0.000 0.219 266 G HA3 -0.182 3.788 3.960 0.017 0.000 0.219 266 G C 1.554 176.318 174.900 -0.226 0.000 1.131 266 G CA 0.541 45.440 45.100 -0.336 0.000 0.775 266 G HN -0.033 nan 8.290 nan 0.000 0.547 267 K N -0.491 119.743 120.400 -0.276 0.000 2.365 267 K HA 0.355 4.685 4.320 0.017 0.000 0.195 267 K C 1.681 178.210 176.600 -0.118 0.000 1.079 267 K CA 0.111 56.262 56.287 -0.226 0.000 0.979 267 K CB 0.476 32.762 32.500 -0.355 0.000 0.929 267 K HN 0.315 nan 8.250 nan 0.000 0.523 268 L N -0.047 121.122 121.223 -0.091 0.000 2.906 268 L HA 0.252 4.602 4.340 0.017 0.000 0.255 268 L C 0.662 177.516 176.870 -0.028 0.000 1.166 268 L CA 0.049 54.865 54.840 -0.041 0.000 0.977 268 L CB 0.375 42.425 42.059 -0.014 0.000 1.313 268 L HN 0.235 nan 8.230 nan 0.000 0.549 269 G N 1.334 110.115 108.800 -0.031 0.000 2.269 269 G HA2 -0.335 3.635 3.960 0.017 0.000 0.277 269 G HA3 -0.335 3.635 3.960 0.017 0.000 0.277 269 G C 0.557 175.451 174.900 -0.010 0.000 1.008 269 G CA 0.490 45.583 45.100 -0.012 0.000 0.774 269 G HN 0.527 nan 8.290 nan 0.000 0.511 270 A N 0.255 123.065 122.820 -0.017 0.000 2.327 270 A HA 0.756 5.087 4.320 0.017 0.000 0.255 270 A C -0.347 177.226 177.584 -0.018 0.000 1.099 270 A CA -0.290 51.736 52.037 -0.018 0.000 0.801 270 A CB 0.482 19.469 19.000 -0.021 0.000 1.062 270 A HN 0.350 nan 8.150 nan 0.000 0.496 271 P HA 0.149 nan 4.420 nan 0.000 0.293 271 P C -0.574 176.689 177.300 -0.062 0.000 1.298 271 P CA -0.662 62.412 63.100 -0.043 0.000 0.757 271 P CB 0.300 31.974 31.700 -0.044 0.000 1.262 272 K N 0.038 120.365 120.400 -0.122 0.000 2.473 272 K HA 0.071 4.402 4.320 0.017 0.000 0.277 272 K C -0.504 176.066 176.600 -0.050 0.000 1.052 272 K CA -0.007 56.160 56.287 -0.199 0.000 1.114 272 K CB -0.295 32.036 32.500 -0.282 0.000 0.869 272 K HN 0.101 nan 8.250 nan 0.000 0.481 273 V N 5.620 125.548 119.914 0.024 0.000 2.455 273 V HA 0.031 4.162 4.120 0.017 0.000 0.273 273 V C 0.183 176.318 176.094 0.069 0.000 1.045 273 V CA -0.200 62.112 62.300 0.021 0.000 0.976 273 V CB 1.017 32.830 31.823 -0.016 0.000 0.993 273 V HN 0.687 nan 8.190 nan 0.000 0.475 274 E N 4.749 124.973 120.200 0.040 0.000 2.194 274 E HA 0.374 4.734 4.350 0.017 0.000 0.284 274 E C -0.892 175.694 176.600 -0.023 0.000 1.035 274 E CA -0.014 56.413 56.400 0.046 0.000 0.836 274 E CB 1.575 31.325 29.700 0.084 0.000 1.070 274 E HN 0.610 nan 8.360 nan 0.000 0.401 275 F N 2.743 122.602 119.950 -0.153 0.000 2.557 275 F HA 0.212 4.748 4.527 0.014 0.000 0.316 275 F C -0.202 175.453 175.800 -0.243 0.000 1.141 275 F CA -0.618 57.247 58.000 -0.225 0.000 0.922 275 F CB 1.341 40.214 39.000 -0.212 0.000 1.194 275 F HN 0.367 nan 8.300 nan 0.000 0.443 276 E N 4.124 124.371 120.200 0.078 0.000 2.392 276 E HA 0.711 5.071 4.350 0.017 0.000 0.269 276 E C -1.957 174.629 176.600 -0.024 0.000 0.924 276 E CA -1.105 55.298 56.400 0.005 0.000 0.784 276 E CB 2.794 32.462 29.700 -0.055 0.000 1.292 276 E HN 0.307 nan 8.360 nan 0.000 0.447 277 V N 1.402 121.289 119.914 -0.046 0.000 2.448 277 V HA 0.292 4.422 4.120 0.017 0.000 0.295 277 V C -0.713 175.505 176.094 0.207 0.000 1.025 277 V CA -0.647 61.625 62.300 -0.047 0.000 0.859 277 V CB 1.312 32.985 31.823 -0.251 0.000 0.988 277 V HN 0.633 nan 8.190 nan 0.000 0.431 278 H N 2.143 121.226 119.070 0.021 0.000 2.459 278 H HA 0.598 5.164 4.556 0.017 0.000 0.332 278 H C -0.312 175.227 175.328 0.353 0.000 1.094 278 H CA -0.300 55.886 56.048 0.230 0.000 1.224 278 H CB 2.186 32.153 29.762 0.343 0.000 1.449 278 H HN 0.632 nan 8.280 nan 0.000 0.484 279 T N 2.727 117.466 114.554 0.309 0.000 2.896 279 T HA 0.282 4.642 4.350 0.017 0.000 0.297 279 T C 0.587 175.254 174.700 -0.055 0.000 1.108 279 T CA -0.641 61.542 62.100 0.139 0.000 1.004 279 T CB 1.192 70.087 68.868 0.045 0.000 1.159 279 T HN 0.509 nan 8.240 nan 0.000 0.499 280 L N 1.960 123.009 121.223 -0.289 0.000 2.607 280 L HA 0.548 4.899 4.340 0.017 0.000 0.228 280 L C 0.878 177.665 176.870 -0.138 0.000 1.123 280 L CA -0.083 54.607 54.840 -0.249 0.000 0.890 280 L CB 0.399 42.209 42.059 -0.415 0.000 1.103 280 L HN 0.700 nan 8.230 nan 0.000 0.468 281 A N 0.033 122.789 122.820 -0.107 0.000 2.969 281 A HA 0.442 4.772 4.320 0.017 0.000 0.303 281 A C -2.285 175.277 177.584 -0.037 0.000 1.198 281 A CA -0.512 51.489 52.037 -0.059 0.000 0.819 281 A CB 0.359 19.316 19.000 -0.072 0.000 1.385 281 A HN -0.147 nan 8.150 nan 0.000 0.479 282 P HA 0.043 nan 4.420 nan 0.000 0.236 282 P C -0.202 177.102 177.300 0.007 0.000 1.177 282 P CA 0.683 63.767 63.100 -0.026 0.000 0.773 282 P CB 0.168 31.856 31.700 -0.020 0.000 0.878 283 E N -0.245 119.973 120.200 0.029 0.000 2.260 283 E HA -0.137 4.223 4.350 0.017 0.000 0.204 283 E C 0.848 177.469 176.600 0.035 0.000 1.319 283 E CA 1.270 57.683 56.400 0.021 0.000 0.679 283 E CB -2.195 27.505 29.700 -0.000 0.000 1.158 283 E HN 0.538 nan 8.360 nan 0.000 0.376 284 G N -0.414 108.424 108.800 0.062 0.000 2.548 284 G HA2 -0.212 3.758 3.960 0.017 0.000 0.208 284 G HA3 -0.212 3.758 3.960 0.017 0.000 0.208 284 G C 0.393 175.383 174.900 0.151 0.000 1.308 284 G CA 0.422 45.567 45.100 0.076 0.000 0.924 284 G HN 0.604 nan 8.290 nan 0.000 0.540 285 T N -1.931 112.713 114.554 0.150 0.000 3.084 285 T HA 0.270 4.630 4.350 0.017 0.000 0.270 285 T C 1.343 176.175 174.700 0.221 0.000 1.008 285 T CA 0.812 63.074 62.100 0.271 0.000 0.900 285 T CB 0.514 69.458 68.868 0.125 0.000 1.084 285 T HN 0.483 nan 8.240 nan 0.000 0.538 286 N N 1.854 120.606 118.700 0.087 0.000 2.331 286 N HA 0.163 4.914 4.740 0.017 0.000 0.180 286 N C 2.001 177.464 175.510 -0.078 0.000 1.019 286 N CA 1.016 54.075 53.050 0.015 0.000 0.881 286 N CB -0.278 38.203 38.487 -0.010 0.000 0.972 286 N HN 0.501 nan 8.380 nan 0.000 0.435 287 A N -0.552 122.174 122.820 -0.156 0.000 1.930 287 A HA -0.041 4.289 4.320 0.017 0.000 0.217 287 A C 1.734 179.102 177.584 -0.360 0.000 1.175 287 A CA 0.907 52.696 52.037 -0.414 0.000 0.627 287 A CB -0.853 17.870 19.000 -0.462 0.000 0.815 287 A HN 0.317 nan 8.150 nan 0.000 0.443 288 F N -0.378 119.539 119.950 -0.055 0.000 2.234 288 F HA -0.104 4.435 4.527 0.019 0.000 0.299 288 F C 2.318 178.125 175.800 0.012 0.000 1.087 288 F CA 1.266 59.285 58.000 0.033 0.000 1.340 288 F CB -0.366 38.662 39.000 0.046 0.000 1.031 288 F HN 0.031 nan 8.300 nan 0.000 0.500 289 V N -0.923 119.080 119.914 0.149 0.000 2.379 289 V HA -0.230 3.901 4.120 0.017 0.000 0.245 289 V C 2.257 178.355 176.094 0.006 0.000 1.044 289 V CA 2.191 64.537 62.300 0.076 0.000 1.036 289 V CB -1.012 30.843 31.823 0.053 0.000 0.664 289 V HN 0.317 nan 8.190 nan 0.000 0.453 290 T N -0.489 113.997 114.554 -0.115 0.000 2.685 290 T HA -0.231 4.129 4.350 0.017 0.000 0.268 290 T C 1.552 176.182 174.700 -0.116 0.000 1.034 290 T CA 1.909 63.883 62.100 -0.210 0.000 1.149 290 T CB -0.375 68.183 68.868 -0.517 0.000 0.860 290 T HN 0.467 nan 8.240 nan 0.000 0.449 291 Y N 1.337 121.605 120.300 -0.054 0.000 2.471 291 Y HA 0.233 4.792 4.550 0.015 0.000 0.286 291 Y C 1.878 177.776 175.900 -0.005 0.000 1.188 291 Y CA -0.810 57.256 58.100 -0.057 0.000 1.286 291 Y CB -0.466 37.947 38.460 -0.078 0.000 1.072 291 Y HN 0.394 nan 8.280 nan 0.000 0.517 292 E N 0.106 120.394 120.200 0.147 0.000 2.502 292 E HA 0.168 4.529 4.350 0.017 0.000 0.194 292 E C 0.853 177.493 176.600 0.067 0.000 1.062 292 E CA -0.095 56.367 56.400 0.103 0.000 0.867 292 E CB 0.154 29.907 29.700 0.088 0.000 0.888 292 E HN 0.263 nan 8.360 nan 0.000 0.510 293 A N 1.633 124.494 122.820 0.069 0.000 2.520 293 A HA 0.348 4.678 4.320 0.017 0.000 0.245 293 A C 0.453 178.040 177.584 0.004 0.000 1.072 293 A CA 0.050 52.113 52.037 0.043 0.000 0.761 293 A CB 0.168 19.205 19.000 0.062 0.000 1.004 293 A HN 0.236 nan 8.150 nan 0.000 0.499 294 A N 2.839 125.650 122.820 -0.015 0.000 2.462 294 A HA 0.448 4.778 4.320 0.017 0.000 0.243 294 A C 1.000 178.528 177.584 -0.093 0.000 1.076 294 A CA 0.505 52.504 52.037 -0.064 0.000 0.773 294 A CB -0.095 18.874 19.000 -0.051 0.000 1.010 294 A HN 1.662 nan 8.150 nan 0.000 0.493 295 S N 1.708 117.293 115.700 -0.192 0.000 2.546 295 S HA 0.075 4.555 4.470 0.017 0.000 0.290 295 S C 1.198 175.745 174.600 -0.089 0.000 1.262 295 S CA -0.274 57.825 58.200 -0.168 0.000 1.083 295 S CB -0.521 62.491 63.200 -0.313 0.000 0.859 295 S HN 0.546 nan 8.310 nan 0.000 0.495 296 L N 5.208 126.418 121.223 -0.022 0.000 2.093 296 L HA -0.064 4.286 4.340 0.017 0.000 0.208 296 L C 2.212 179.082 176.870 -0.000 0.000 1.085 296 L CA 1.586 56.426 54.840 -0.000 0.000 0.755 296 L CB -0.711 41.371 42.059 0.039 0.000 0.904 296 L HN 0.962 nan 8.230 nan 0.000 0.435 297 Y N 0.570 120.851 120.300 -0.032 0.000 2.097 297 Y HA -0.177 4.383 4.550 0.017 0.000 0.282 297 Y C 2.247 178.142 175.900 -0.008 0.000 1.152 297 Y CA 1.574 59.665 58.100 -0.015 0.000 1.136 297 Y CB -1.091 37.355 38.460 -0.023 0.000 0.975 297 Y HN 0.004 nan 8.280 nan 0.000 0.498 298 G N 1.229 109.451 108.800 -0.962 0.000 2.408 298 G HA2 -0.176 3.794 3.960 0.017 0.000 0.217 298 G HA3 -0.176 3.794 3.960 0.017 0.000 0.217 298 G C 1.706 176.364 174.900 -0.403 0.000 1.150 298 G CA 1.001 45.554 45.100 -0.912 0.000 0.776 298 G HN 0.484 nan 8.290 nan 0.000 0.542 299 L N 0.606 121.684 121.223 -0.241 0.000 1.933 299 L HA -0.163 4.187 4.340 0.017 0.000 0.220 299 L C 3.415 180.211 176.870 -0.124 0.000 1.078 299 L CA 1.565 56.324 54.840 -0.135 0.000 0.773 299 L CB -0.555 41.456 42.059 -0.080 0.000 0.890 299 L HN 0.319 nan 8.230 nan 0.000 0.434 300 A N -0.873 121.888 122.820 -0.099 0.000 1.972 300 A HA -0.195 4.135 4.320 0.017 0.000 0.219 300 A C 2.101 179.648 177.584 -0.063 0.000 1.169 300 A CA 1.969 53.975 52.037 -0.052 0.000 0.635 300 A CB -0.512 18.483 19.000 -0.009 0.000 0.810 300 A HN 0.479 nan 8.150 nan 0.000 0.446 301 E N -1.200 118.926 120.200 -0.124 0.000 2.040 301 E HA 0.419 4.780 4.350 0.017 0.000 0.205 301 E C 0.832 177.361 176.600 -0.119 0.000 0.936 301 E CA 1.138 57.475 56.400 -0.106 0.000 0.900 301 E CB -0.406 29.227 29.700 -0.112 0.000 0.889 301 E HN 1.457 nan 8.360 nan 0.000 0.503 307 H N 3.588 122.656 119.070 -0.003 0.000 2.960 307 H HA 0.696 5.262 4.556 0.017 0.000 0.303 307 H C -0.349 174.991 175.328 0.020 0.000 1.412 307 H CA -1.066 54.991 56.048 0.015 0.000 1.227 307 H CB 1.461 31.239 29.762 0.026 0.000 1.912 307 H HN 0.683 nan 8.280 nan 0.000 0.583 308 R N -0.101 120.374 120.500 -0.043 0.000 2.531 308 R HA 0.625 4.975 4.340 0.017 0.000 0.273 308 R C 0.475 176.648 176.300 -0.211 0.000 1.070 308 R CA -0.068 55.970 56.100 -0.104 0.000 1.112 308 R CB 0.986 31.295 30.300 0.016 0.000 1.049 308 R HN 0.596 nan 8.270 nan 0.000 0.508 309 A N 3.843 126.561 122.820 -0.170 0.000 1.858 309 A HA -0.010 4.320 4.320 0.017 0.000 0.216 309 A C 1.018 178.534 177.584 -0.112 0.000 1.190 309 A CA 0.801 52.745 52.037 -0.155 0.000 0.617 309 A CB -0.252 18.674 19.000 -0.123 0.000 0.827 309 A HN 0.613 nan 8.150 nan 0.000 0.443 310 I N 0.788 121.293 120.570 -0.109 0.000 2.330 310 I HA 0.151 4.331 4.170 0.017 0.000 0.286 310 I C 1.582 177.674 176.117 -0.041 0.000 1.025 310 I CA -0.262 60.942 61.300 -0.160 0.000 1.197 310 I CB 1.092 38.856 38.000 -0.393 0.000 1.358 310 I HN 0.556 nan 8.210 nan 0.000 0.467 311 R N 5.173 125.684 120.500 0.018 0.000 2.127 311 R HA -0.030 4.320 4.340 0.017 0.000 0.238 311 R C 0.251 176.590 176.300 0.065 0.000 1.134 311 R CA 1.119 57.257 56.100 0.064 0.000 0.975 311 R CB 0.436 30.780 30.300 0.073 0.000 0.865 311 R HN 0.678 nan 8.270 nan 0.000 0.447 312 E N -0.496 119.726 120.200 0.038 0.000 2.388 312 E HA 0.245 4.605 4.350 0.017 0.000 0.281 312 E C -2.162 174.485 176.600 0.078 0.000 1.046 312 E CA -0.805 55.653 56.400 0.096 0.000 0.825 312 E CB 1.348 31.116 29.700 0.113 0.000 1.243 312 E HN 0.060 nan 8.360 nan 0.000 0.438 313 L N 4.060 125.384 121.223 0.168 0.000 2.272 313 L HA 0.484 4.834 4.340 0.017 0.000 0.289 313 L C -1.647 175.382 176.870 0.264 0.000 1.032 313 L CA -0.426 54.486 54.840 0.121 0.000 0.810 313 L CB 0.741 42.755 42.059 -0.076 0.000 1.205 313 L HN 0.520 nan 8.230 nan 0.000 0.422 314 Y N 5.112 125.461 120.300 0.083 0.000 2.352 314 Y HA 0.629 5.190 4.550 0.017 0.000 0.339 314 Y C -1.037 174.897 175.900 0.056 0.000 0.992 314 Y CA -1.245 56.880 58.100 0.042 0.000 1.100 314 Y CB 1.672 40.044 38.460 -0.146 0.000 1.192 314 Y HN 0.311 nan 8.280 nan 0.000 0.458 315 V N 9.087 128.812 119.914 -0.315 0.000 2.239 315 V HA 0.321 4.452 4.120 0.017 0.000 0.267 315 V C -2.337 173.417 176.094 -0.567 0.000 1.056 315 V CA -1.760 60.356 62.300 -0.307 0.000 0.830 315 V CB 0.513 32.335 31.823 -0.001 0.000 1.090 315 V HN 0.669 nan 8.190 nan 0.000 0.459 316 P HA 0.229 nan 4.420 nan 0.000 0.276 316 P C -2.162 175.114 177.300 -0.040 0.000 1.253 316 P CA -1.468 61.323 63.100 -0.515 0.000 0.766 316 P CB 1.330 32.908 31.700 -0.203 0.000 0.845 317 P HA -0.052 nan 4.420 nan 0.000 0.219 317 P C 0.416 177.782 177.300 0.110 0.000 1.150 317 P CA 1.451 64.594 63.100 0.071 0.000 0.814 317 P CB 0.180 31.920 31.700 0.067 0.000 0.787 318 T N -6.027 108.565 114.554 0.064 0.000 2.821 318 T HA 0.668 5.029 4.350 0.017 0.000 0.306 318 T C 0.906 175.474 174.700 -0.219 0.000 1.313 318 T CA -0.220 61.880 62.100 0.000 0.000 1.012 318 T CB 1.500 70.382 68.868 0.022 0.000 1.298 318 T HN -0.084 nan 8.240 nan 0.000 0.502 319 A N 0.918 123.504 122.820 -0.389 0.000 1.933 319 A HA 0.292 4.622 4.320 0.017 0.000 0.218 319 A C 2.539 180.029 177.584 -0.158 0.000 1.175 319 A CA 2.004 53.732 52.037 -0.514 0.000 0.628 319 A CB -1.460 17.322 19.000 -0.363 0.000 0.814 319 A HN 1.440 nan 8.150 nan 0.000 0.444 320 A N -0.167 122.633 122.820 -0.034 0.000 1.940 320 A HA -0.237 4.094 4.320 0.017 0.000 0.219 320 A C 1.827 179.516 177.584 0.175 0.000 1.176 320 A CA 2.212 54.325 52.037 0.127 0.000 0.631 320 A CB -0.709 18.330 19.000 0.066 0.000 0.814 320 A HN 0.548 nan 8.150 nan 0.000 0.446 321 D N -1.019 119.448 120.400 0.111 0.000 2.178 321 D HA -0.105 4.546 4.640 0.017 0.000 0.202 321 D C 1.772 178.198 176.300 0.210 0.000 0.974 321 D CA 1.091 55.199 54.000 0.179 0.000 0.841 321 D CB -0.084 40.838 40.800 0.202 0.000 0.953 321 D HN 0.316 nan 8.370 nan 0.000 0.478 322 L N 0.344 121.664 121.223 0.162 0.000 2.027 322 L HA 0.074 4.425 4.340 0.017 0.000 0.206 322 L C 2.104 179.019 176.870 0.074 0.000 1.074 322 L CA 2.028 56.986 54.840 0.196 0.000 0.745 322 L CB -1.062 41.090 42.059 0.154 0.000 0.898 322 L HN 0.021 nan 8.230 nan 0.000 0.433 323 A N 0.023 122.841 122.820 -0.003 0.000 1.873 323 A HA -0.277 4.054 4.320 0.017 0.000 0.218 323 A C 2.464 179.937 177.584 -0.186 0.000 1.193 323 A CA 2.229 54.142 52.037 -0.206 0.000 0.629 323 A CB -0.688 18.090 19.000 -0.370 0.000 0.826 323 A HN 0.546 nan 8.150 nan 0.000 0.447 324 R N -1.209 119.378 120.500 0.146 0.000 2.083 324 R HA -0.147 4.204 4.340 0.017 0.000 0.237 324 R C 2.581 178.995 176.300 0.189 0.000 1.137 324 R CA 1.603 57.882 56.100 0.298 0.000 0.951 324 R CB -0.369 30.120 30.300 0.315 0.000 0.851 324 R HN 0.629 nan 8.270 nan 0.000 0.434 325 R N 0.038 120.589 120.500 0.085 0.000 2.105 325 R HA -0.193 4.157 4.340 0.017 0.000 0.239 325 R C 2.011 178.377 176.300 0.110 0.000 1.135 325 R CA 1.557 57.654 56.100 -0.004 0.000 0.967 325 R CB -0.261 29.856 30.300 -0.306 0.000 0.861 325 R HN 0.166 nan 8.270 nan 0.000 0.442 326 F N 0.652 120.538 119.950 -0.107 0.000 2.118 326 F HA -0.017 4.522 4.527 0.020 0.000 0.293 326 F C 1.537 177.311 175.800 -0.043 0.000 1.102 326 F CA 0.653 58.587 58.000 -0.110 0.000 1.247 326 F CB -0.792 38.066 39.000 -0.237 0.000 1.017 326 F HN -0.118 nan 8.300 nan 0.000 0.475 327 F N 1.134 121.040 119.950 -0.074 0.000 2.063 327 F HA -0.245 4.294 4.527 0.019 0.000 0.298 327 F C 2.755 178.498 175.800 -0.095 0.000 1.109 327 F CA 1.562 59.491 58.000 -0.118 0.000 1.212 327 F CB -1.737 37.331 39.000 0.114 0.000 0.973 327 F HN 0.076 nan 8.300 nan 0.000 0.480 328 A N -0.701 122.243 122.820 0.207 0.000 1.940 328 A HA -0.235 4.095 4.320 0.017 0.000 0.219 328 A C 2.156 179.763 177.584 0.039 0.000 1.176 328 A CA 1.604 53.710 52.037 0.116 0.000 0.631 328 A CB -1.415 17.657 19.000 0.119 0.000 0.814 328 A HN 0.390 nan 8.150 nan 0.000 0.446 329 F N 0.432 120.354 119.950 -0.047 0.000 2.146 329 F HA -0.084 4.455 4.527 0.019 0.000 0.298 329 F C 1.850 177.541 175.800 -0.181 0.000 1.096 329 F CA 1.599 59.560 58.000 -0.065 0.000 1.275 329 F CB -0.281 38.733 39.000 0.023 0.000 1.008 329 F HN 0.143 nan 8.300 nan 0.000 0.480 330 L N 0.181 121.150 121.223 -0.423 0.000 1.994 330 L HA -0.248 4.102 4.340 0.017 0.000 0.208 330 L C 2.278 178.778 176.870 -0.616 0.000 1.071 330 L CA 1.888 56.215 54.840 -0.856 0.000 0.745 330 L CB -1.154 39.903 42.059 -1.670 0.000 0.892 330 L HN 0.182 nan 8.230 nan 0.000 0.431 331 N N -0.171 118.369 118.700 -0.266 0.000 2.096 331 N HA -0.300 4.450 4.740 0.017 0.000 0.195 331 N C 1.817 177.308 175.510 -0.033 0.000 1.017 331 N CA 1.894 55.012 53.050 0.113 0.000 0.870 331 N CB 0.038 38.590 38.487 0.108 0.000 1.024 331 N HN 0.344 nan 8.380 nan 0.000 0.434 332 E N -0.884 119.208 120.200 -0.180 0.000 2.140 332 E HA -0.081 4.279 4.350 0.017 0.000 0.191 332 E C 1.957 178.381 176.600 -0.295 0.000 0.973 332 E CA 0.336 56.614 56.400 -0.202 0.000 0.829 332 E CB 0.061 29.643 29.700 -0.198 0.000 0.781 332 E HN 0.195 nan 8.360 nan 0.000 0.466 333 R N -0.044 120.135 120.500 -0.535 0.000 2.127 333 R HA 0.051 4.402 4.340 0.017 0.000 0.217 333 R C 1.740 177.886 176.300 -0.257 0.000 1.074 333 R CA 1.057 56.844 56.100 -0.522 0.000 0.991 333 R CB -0.009 29.696 30.300 -0.991 0.000 0.895 333 R HN 0.154 nan 8.270 nan 0.000 0.450 334 M N 1.456 120.943 119.600 -0.188 0.000 2.659 334 M HA -0.006 4.484 4.480 0.017 0.000 0.243 334 M C 0.949 177.265 176.300 0.027 0.000 1.111 334 M CA 0.890 56.182 55.300 -0.012 0.000 1.070 334 M CB -0.362 32.352 32.600 0.190 0.000 1.525 334 M HN 0.362 nan 8.290 nan 0.000 0.517 335 E N 0.042 120.232 120.200 -0.017 0.000 2.476 335 E HA -0.001 4.359 4.350 0.017 0.000 0.191 335 E C 1.333 177.913 176.600 -0.034 0.000 1.064 335 E CA 0.208 56.597 56.400 -0.019 0.000 0.866 335 E CB -0.044 29.640 29.700 -0.027 0.000 0.952 335 E HN 0.433 nan 8.360 nan 0.000 0.492 336 L N 0.646 121.843 121.223 -0.044 0.000 2.446 336 L HA 0.186 4.536 4.340 0.017 0.000 0.219 336 L C 0.431 177.286 176.870 -0.026 0.000 1.116 336 L CA 0.040 54.857 54.840 -0.039 0.000 0.844 336 L CB 0.305 42.334 42.059 -0.050 0.000 0.970 336 L HN 0.083 nan 8.230 nan 0.000 0.457 337 V N 1.436 121.341 119.914 -0.016 0.000 2.432 337 V HA 0.172 4.302 4.120 0.017 0.000 0.275 337 V C 0.258 176.348 176.094 -0.006 0.000 1.043 337 V CA -0.768 61.528 62.300 -0.007 0.000 0.925 337 V CB 1.200 33.029 31.823 0.009 0.000 0.985 337 V HN 0.249 nan 8.190 nan 0.000 0.466 338 N N 3.249 121.942 118.700 -0.012 0.000 2.520 338 N HA 0.228 4.978 4.740 0.017 0.000 0.273 338 N C 0.512 176.013 175.510 -0.016 0.000 1.155 338 N CA 0.141 53.181 53.050 -0.015 0.000 0.967 338 N CB 1.798 40.275 38.487 -0.017 0.000 1.092 338 N HN 0.847 nan 8.380 nan 0.000 0.457 339 G N 0.000 108.787 108.800 -0.022 0.000 5.446 339 G HA2 0.000 3.970 3.960 0.017 0.000 0.244 339 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 339 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925