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 3glg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRLYPEQLR AQLNEGLRAA YLLLGNDPLL LQESQDAVRQ VAAAQGFEEH DATA SEQUENCE HTFSIDPNTD WNAIFSLCQA MSLFASRQTL LLLLPENGPN AAINEQLLTL DATA SEQUENCE TGLLHDDLLL IVRGNKLSKA QENAAWFTAL ANRSVQVTCQ TPEQAQLPRW DATA SEQUENCE VAARAKQLNL ELDDAANQVL CYCYEGNLLA LAQALERLSL LWPDGKLTLP DATA SEQUENCE RVEQAVNDAA HFTPFHWVDA LLMGKSKRAL HILQQLRLEG SEPVILLRTL DATA SEQUENCE QRELLLLVNL KRQSAHTPLR ALFDKHRVWQ NRRGMMGEAL NRLSQTQLRQ DATA SEQUENCE AVQLLTRTEL TLKQDYGQSV WAELEGLSLL LCH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 2 I N 5.132 125.672 120.570 -0.049 0.000 2.471 2 I HA 0.092 4.260 4.170 -0.002 0.000 0.294 2 I C 0.437 176.557 176.117 0.005 0.000 1.123 2 I CA 0.244 61.532 61.300 -0.020 0.000 1.336 2 I CB -0.005 37.989 38.000 -0.010 0.000 1.430 2 I HN 0.619 nan 8.210 nan 0.000 0.533 3 R N 6.324 126.828 120.500 0.007 0.000 2.543 3 R HA 0.610 4.949 4.340 -0.002 0.000 0.277 3 R C -0.715 175.595 176.300 0.017 0.000 1.074 3 R CA -0.202 55.917 56.100 0.032 0.000 1.076 3 R CB 0.870 31.190 30.300 0.034 0.000 0.993 3 R HN 0.525 nan 8.270 nan 0.000 0.459 4 L N 2.219 123.487 121.223 0.075 0.000 2.424 4 L HA 0.439 4.777 4.340 -0.002 0.000 0.258 4 L C -1.230 175.794 176.870 0.256 0.000 0.995 4 L CA -1.112 53.780 54.840 0.085 0.000 0.821 4 L CB 1.701 43.823 42.059 0.104 0.000 1.383 4 L HN 0.410 nan 8.230 nan 0.000 0.410 5 Y N 1.478 121.820 120.300 0.070 0.000 2.323 5 Y HA 0.292 4.841 4.550 -0.002 0.000 0.331 5 Y C -1.622 174.331 175.900 0.088 0.000 1.092 5 Y CA -2.826 55.326 58.100 0.086 0.000 1.150 5 Y CB 0.898 39.415 38.460 0.095 0.000 1.200 5 Y HN 0.367 nan 8.280 nan 0.000 0.472 6 P HA -0.209 nan 4.420 nan 0.000 0.217 6 P C 0.988 178.369 177.300 0.136 0.000 1.148 6 P CA 2.115 65.313 63.100 0.163 0.000 0.834 6 P CB 0.307 32.101 31.700 0.157 0.000 0.783 7 E N 0.156 120.449 120.200 0.156 0.000 2.058 7 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 7 E C 2.019 178.661 176.600 0.071 0.000 0.997 7 E CA 1.074 57.526 56.400 0.085 0.000 0.801 7 E CB -1.011 28.727 29.700 0.063 0.000 0.746 7 E HN 0.375 nan 8.360 nan 0.000 0.450 8 Q N 0.462 120.323 119.800 0.102 0.000 2.224 8 Q HA -0.108 4.231 4.340 -0.002 0.000 0.203 8 Q C 2.241 178.274 176.000 0.056 0.000 0.970 8 Q CA 0.716 56.559 55.803 0.068 0.000 0.865 8 Q CB -0.146 28.629 28.738 0.062 0.000 0.922 8 Q HN 0.189 nan 8.270 nan 0.000 0.445 9 L N 0.957 122.221 121.223 0.068 0.000 2.021 9 L HA -0.279 4.060 4.340 -0.002 0.000 0.215 9 L C 2.026 178.907 176.870 0.018 0.000 1.074 9 L CA 1.807 56.676 54.840 0.049 0.000 0.760 9 L CB -0.246 41.836 42.059 0.039 0.000 0.889 9 L HN 0.093 nan 8.230 nan 0.000 0.433 10 R N -0.062 120.444 120.500 0.010 0.000 2.103 10 R HA -0.147 4.192 4.340 -0.002 0.000 0.242 10 R C 2.193 178.494 176.300 0.002 0.000 1.142 10 R CA 1.562 57.659 56.100 -0.005 0.000 0.960 10 R CB -1.632 28.664 30.300 -0.006 0.000 0.858 10 R HN 0.581 nan 8.270 nan 0.000 0.439 11 A N 0.385 123.213 122.820 0.013 0.000 1.929 11 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 11 A C 2.033 179.633 177.584 0.026 0.000 1.176 11 A CA 1.172 53.219 52.037 0.016 0.000 0.628 11 A CB -0.217 18.792 19.000 0.015 0.000 0.816 11 A HN 0.264 nan 8.150 nan 0.000 0.444 12 Q N -0.488 119.335 119.800 0.038 0.000 2.403 12 Q HA 0.249 4.588 4.340 -0.002 0.000 0.203 12 Q C 1.243 177.295 176.000 0.087 0.000 0.932 12 Q CA 0.419 56.256 55.803 0.057 0.000 0.945 12 Q CB -0.229 28.547 28.738 0.063 0.000 1.045 12 Q HN 0.646 nan 8.270 nan 0.000 0.511 13 L N -0.902 120.355 121.223 0.056 0.000 2.513 13 L HA 0.160 4.499 4.340 -0.002 0.000 0.222 13 L C 1.205 178.100 176.870 0.041 0.000 1.096 13 L CA 0.091 54.959 54.840 0.046 0.000 0.857 13 L CB -0.045 41.971 42.059 -0.072 0.000 1.026 13 L HN 0.180 nan 8.230 nan 0.000 0.469 14 N N -0.099 118.619 118.700 0.031 0.000 2.251 14 N HA -0.103 4.636 4.740 -0.002 0.000 0.181 14 N C 1.655 177.189 175.510 0.040 0.000 1.019 14 N CA 0.679 53.747 53.050 0.030 0.000 0.862 14 N CB 0.117 38.616 38.487 0.020 0.000 0.992 14 N HN 0.122 nan 8.380 nan 0.000 0.429 15 E N 0.318 120.542 120.200 0.040 0.000 1.987 15 E HA -0.063 4.286 4.350 -0.002 0.000 0.214 15 E C 0.745 177.375 176.600 0.050 0.000 1.012 15 E CA 1.086 57.510 56.400 0.040 0.000 0.881 15 E CB -0.881 28.840 29.700 0.036 0.000 0.806 15 E HN 0.286 nan 8.360 nan 0.000 0.516 16 G N -0.038 108.800 108.800 0.063 0.000 2.590 16 G HA2 0.497 4.455 3.960 -0.002 0.000 0.310 16 G HA3 0.497 4.455 3.960 -0.002 0.000 0.310 16 G C -0.801 174.169 174.900 0.117 0.000 1.347 16 G CA -0.666 44.478 45.100 0.073 0.000 0.963 16 G HN -0.023 nan 8.290 nan 0.000 0.494 17 L N 1.106 122.413 121.223 0.141 0.000 2.473 17 L HA 0.448 4.787 4.340 -0.002 0.000 0.268 17 L C 1.065 177.999 176.870 0.108 0.000 1.215 17 L CA 0.458 55.430 54.840 0.220 0.000 0.823 17 L CB 0.540 42.729 42.059 0.216 0.000 1.099 17 L HN 0.464 nan 8.230 nan 0.000 0.483 18 R N 0.363 120.853 120.500 -0.018 0.000 2.771 18 R HA 0.516 4.855 4.340 -0.002 0.000 0.274 18 R C 0.450 176.595 176.300 -0.259 0.000 0.987 18 R CA -0.420 55.562 56.100 -0.196 0.000 0.908 18 R CB 1.593 31.719 30.300 -0.290 0.000 1.213 18 R HN 0.692 nan 8.270 nan 0.000 0.468 19 A N 0.993 123.719 122.820 -0.157 0.000 2.076 19 A HA 0.054 4.373 4.320 -0.002 0.000 0.220 19 A C 0.594 178.096 177.584 -0.137 0.000 1.160 19 A CA 1.776 53.754 52.037 -0.097 0.000 0.653 19 A CB -0.026 18.933 19.000 -0.070 0.000 0.801 19 A HN 0.572 nan 8.150 nan 0.000 0.455 20 A N -1.210 121.451 122.820 -0.265 0.000 2.359 20 A HA 0.635 4.954 4.320 -0.002 0.000 0.303 20 A C -1.470 175.889 177.584 -0.375 0.000 1.066 20 A CA -0.401 51.510 52.037 -0.210 0.000 0.730 20 A CB 0.669 19.590 19.000 -0.132 0.000 1.211 20 A HN 0.215 nan 8.150 nan 0.000 0.439 21 Y N 2.456 122.759 120.300 0.005 0.000 2.464 21 Y HA 0.416 4.965 4.550 -0.002 0.000 0.326 21 Y C -0.152 175.773 175.900 0.043 0.000 0.969 21 Y CA -0.460 57.648 58.100 0.014 0.000 1.270 21 Y CB 1.519 39.981 38.460 0.004 0.000 1.103 21 Y HN 0.557 nan 8.280 nan 0.000 0.491 22 L N 5.636 126.966 121.223 0.178 0.000 2.282 22 L HA 0.322 4.661 4.340 -0.002 0.000 0.287 22 L C -0.507 176.468 176.870 0.175 0.000 1.075 22 L CA -0.186 54.760 54.840 0.177 0.000 0.839 22 L CB 0.399 42.566 42.059 0.180 0.000 1.219 22 L HN 0.499 nan 8.230 nan 0.000 0.434 23 L N 6.107 127.423 121.223 0.155 0.000 2.288 23 L HA 0.421 4.760 4.340 -0.002 0.000 0.283 23 L C -0.454 176.482 176.870 0.110 0.000 1.072 23 L CA -0.065 54.848 54.840 0.123 0.000 0.862 23 L CB 0.395 42.512 42.059 0.096 0.000 1.245 23 L HN 0.486 nan 8.230 nan 0.000 0.432 24 L N 3.131 124.420 121.223 0.110 0.000 2.341 24 L HA 0.941 5.280 4.340 -0.002 0.000 0.278 24 L C 0.414 177.324 176.870 0.067 0.000 1.005 24 L CA -0.483 54.413 54.840 0.094 0.000 0.818 24 L CB 1.892 44.017 42.059 0.109 0.000 1.259 24 L HN 0.659 nan 8.230 nan 0.000 0.418 25 G N 2.039 110.867 108.800 0.046 0.000 2.345 25 G HA2 0.030 3.989 3.960 -0.002 0.000 0.285 25 G HA3 0.030 3.989 3.960 -0.002 0.000 0.285 25 G C -0.642 174.264 174.900 0.009 0.000 1.297 25 G CA 0.080 45.193 45.100 0.022 0.000 0.875 25 G HN 0.637 nan 8.290 nan 0.000 0.506 26 N N -1.043 117.649 118.700 -0.014 0.000 2.360 26 N HA 0.132 4.871 4.740 -0.002 0.000 0.211 26 N C -0.001 175.478 175.510 -0.050 0.000 1.147 26 N CA 0.568 53.605 53.050 -0.023 0.000 0.866 26 N CB 0.540 39.016 38.487 -0.018 0.000 1.206 26 N HN 0.480 nan 8.380 nan 0.000 0.478 27 D N 1.663 122.023 120.400 -0.068 0.000 2.343 27 D HA 0.130 4.769 4.640 -0.002 0.000 0.255 27 D C -1.568 174.688 176.300 -0.074 0.000 1.187 27 D CA -1.569 52.372 54.000 -0.098 0.000 0.875 27 D CB 1.853 42.567 40.800 -0.142 0.000 1.136 27 D HN 0.038 nan 8.370 nan 0.000 0.469 28 P HA -0.087 nan 4.420 nan 0.000 0.220 28 P C 1.412 178.688 177.300 -0.040 0.000 1.148 28 P CA 0.394 63.459 63.100 -0.060 0.000 0.803 28 P CB 0.248 31.901 31.700 -0.078 0.000 0.782 29 L N -1.523 119.674 121.223 -0.042 0.000 2.162 29 L HA 0.049 4.388 4.340 -0.002 0.000 0.205 29 L C 2.046 178.928 176.870 0.020 0.000 1.086 29 L CA 1.458 56.294 54.840 -0.008 0.000 0.778 29 L CB -1.062 40.999 42.059 0.004 0.000 0.928 29 L HN -0.196 nan 8.230 nan 0.000 0.446 30 L N -0.926 120.304 121.223 0.011 0.000 2.141 30 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 30 L C 2.463 179.352 176.870 0.032 0.000 1.094 30 L CA 0.955 55.820 54.840 0.041 0.000 0.763 30 L CB -0.612 41.458 42.059 0.018 0.000 0.908 30 L HN 0.333 nan 8.230 nan 0.000 0.437 31 L N -0.765 120.466 121.223 0.013 0.000 1.973 31 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 31 L C 2.912 179.791 176.870 0.015 0.000 1.073 31 L CA 1.226 56.076 54.840 0.018 0.000 0.746 31 L CB -0.670 41.396 42.059 0.012 0.000 0.891 31 L HN 0.274 nan 8.230 nan 0.000 0.433 32 Q N 0.108 119.912 119.800 0.006 0.000 2.096 32 Q HA -0.291 4.048 4.340 -0.002 0.000 0.208 32 Q C 2.082 178.083 176.000 0.002 0.000 0.993 32 Q CA 1.887 57.690 55.803 0.001 0.000 0.862 32 Q CB -0.409 28.326 28.738 -0.005 0.000 0.915 32 Q HN 0.582 nan 8.270 nan 0.000 0.416 33 E N 0.061 120.269 120.200 0.013 0.000 2.110 33 E HA -0.106 4.242 4.350 -0.002 0.000 0.193 33 E C 2.203 178.806 176.600 0.004 0.000 0.988 33 E CA 1.066 57.474 56.400 0.014 0.000 0.804 33 E CB 0.133 29.857 29.700 0.039 0.000 0.745 33 E HN 0.212 nan 8.360 nan 0.000 0.458 34 S N 0.768 116.476 115.700 0.013 0.000 2.345 34 S HA -0.221 4.248 4.470 -0.002 0.000 0.220 34 S C 1.947 176.529 174.600 -0.030 0.000 1.031 34 S CA 1.102 59.302 58.200 -0.001 0.000 0.996 34 S CB -0.311 62.905 63.200 0.026 0.000 0.882 34 S HN 0.258 nan 8.310 nan 0.000 0.445 35 Q N 1.084 120.877 119.800 -0.013 0.000 2.065 35 Q HA -0.279 4.060 4.340 -0.002 0.000 0.213 35 Q C 1.294 177.269 176.000 -0.041 0.000 1.012 35 Q CA 2.299 58.091 55.803 -0.018 0.000 0.876 35 Q CB -0.263 28.475 28.738 -0.000 0.000 0.954 35 Q HN 0.394 nan 8.270 nan 0.000 0.413 36 D N -0.517 119.861 120.400 -0.037 0.000 2.144 36 D HA -0.100 4.539 4.640 -0.002 0.000 0.200 36 D C 1.692 177.956 176.300 -0.060 0.000 0.978 36 D CA 1.287 55.259 54.000 -0.046 0.000 0.833 36 D CB -0.421 40.358 40.800 -0.035 0.000 0.961 36 D HN 0.452 nan 8.370 nan 0.000 0.470 37 A N 0.450 123.233 122.820 -0.062 0.000 1.978 37 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 37 A C 2.401 179.912 177.584 -0.122 0.000 1.170 37 A CA 1.175 53.167 52.037 -0.075 0.000 0.636 37 A CB -0.463 18.498 19.000 -0.065 0.000 0.810 37 A HN 0.168 nan 8.150 nan 0.000 0.448 38 V N -0.563 119.254 119.914 -0.162 0.000 2.379 38 V HA -0.126 3.993 4.120 -0.002 0.000 0.243 38 V C 2.558 178.554 176.094 -0.163 0.000 1.035 38 V CA 1.480 63.631 62.300 -0.248 0.000 1.035 38 V CB -0.734 30.881 31.823 -0.346 0.000 0.673 38 V HN 0.455 nan 8.190 nan 0.000 0.457 39 R N 0.051 120.493 120.500 -0.097 0.000 2.103 39 R HA -0.231 4.108 4.340 -0.002 0.000 0.242 39 R C 2.382 178.656 176.300 -0.043 0.000 1.142 39 R CA 1.873 57.945 56.100 -0.046 0.000 0.960 39 R CB -0.514 29.744 30.300 -0.070 0.000 0.858 39 R HN 0.598 nan 8.270 nan 0.000 0.439 40 Q N 0.617 120.381 119.800 -0.060 0.000 2.061 40 Q HA -0.135 4.204 4.340 -0.002 0.000 0.204 40 Q C 1.875 177.866 176.000 -0.015 0.000 0.984 40 Q CA 1.645 57.425 55.803 -0.038 0.000 0.846 40 Q CB 0.085 28.798 28.738 -0.041 0.000 0.902 40 Q HN 0.171 nan 8.270 nan 0.000 0.421 41 V N 0.724 120.613 119.914 -0.041 0.000 3.041 41 V HA -0.095 4.024 4.120 -0.002 0.000 0.260 41 V C 2.049 178.143 176.094 0.001 0.000 1.105 41 V CA 1.142 63.430 62.300 -0.021 0.000 1.125 41 V CB -0.204 31.591 31.823 -0.046 0.000 0.730 41 V HN 0.437 nan 8.190 nan 0.000 0.479 42 A N 0.097 122.884 122.820 -0.055 0.000 1.878 42 A HA 0.083 4.401 4.320 -0.002 0.000 0.213 42 A C 2.454 180.182 177.584 0.240 0.000 1.192 42 A CA 1.434 53.376 52.037 -0.160 0.000 0.619 42 A CB -0.763 17.911 19.000 -0.542 0.000 0.837 42 A HN 0.494 nan 8.150 nan 0.000 0.446 43 A N 0.363 123.337 122.820 0.258 0.000 1.896 43 A HA -0.034 4.285 4.320 -0.002 0.000 0.220 43 A C 2.395 180.118 177.584 0.231 0.000 1.206 43 A CA 2.601 54.816 52.037 0.297 0.000 0.647 43 A CB -1.230 17.873 19.000 0.172 0.000 0.828 43 A HN 1.281 nan 8.150 nan 0.000 0.455 44 A N -1.724 121.190 122.820 0.156 0.000 2.259 44 A HA -0.025 4.294 4.320 -0.002 0.000 0.212 44 A C 1.588 179.263 177.584 0.151 0.000 1.178 44 A CA 1.230 53.340 52.037 0.122 0.000 0.734 44 A CB -0.210 18.834 19.000 0.073 0.000 0.774 44 A HN 0.568 nan 8.150 nan 0.000 0.481 45 Q N -1.579 118.374 119.800 0.256 0.000 2.172 45 Q HA 0.276 4.615 4.340 -0.002 0.000 0.217 45 Q C 0.880 177.005 176.000 0.209 0.000 0.832 45 Q CA 0.589 56.554 55.803 0.270 0.000 1.010 45 Q CB 0.690 29.656 28.738 0.379 0.000 1.133 45 Q HN 0.906 nan 8.270 nan 0.000 0.489 46 G N 0.899 109.806 108.800 0.178 0.000 2.184 46 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.206 46 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.206 46 G C -0.283 174.607 174.900 -0.018 0.000 0.995 46 G CA -0.670 44.446 45.100 0.027 0.000 0.651 46 G HN 0.238 nan 8.290 nan 0.000 0.511 47 F N 2.355 122.340 119.950 0.058 0.000 2.434 47 F HA 0.438 4.964 4.527 -0.002 0.000 0.358 47 F C 1.606 177.455 175.800 0.082 0.000 1.136 47 F CA 0.194 58.207 58.000 0.022 0.000 1.157 47 F CB 0.891 39.875 39.000 -0.027 0.000 1.167 47 F HN 0.473 nan 8.300 nan 0.000 0.539 48 E N 1.409 121.703 120.200 0.157 0.000 2.038 48 E HA -0.001 4.348 4.350 -0.002 0.000 0.190 48 E C -0.206 176.516 176.600 0.203 0.000 0.967 48 E CA 0.120 56.627 56.400 0.179 0.000 0.816 48 E CB -0.263 29.497 29.700 0.100 0.000 0.784 48 E HN 0.527 nan 8.360 nan 0.000 0.456 49 E N 1.501 121.752 120.200 0.086 0.000 2.220 49 E HA 0.078 4.427 4.350 -0.002 0.000 0.272 49 E C -0.781 175.824 176.600 0.007 0.000 1.099 49 E CA 0.070 56.516 56.400 0.076 0.000 0.907 49 E CB 0.352 30.145 29.700 0.155 0.000 1.022 49 E HN 0.347 nan 8.360 nan 0.000 0.428 50 H N 2.821 121.898 119.070 0.011 0.000 2.539 50 H HA 0.264 4.819 4.556 -0.002 0.000 0.332 50 H C -0.716 174.576 175.328 -0.061 0.000 1.031 50 H CA -0.748 55.344 56.048 0.072 0.000 1.206 50 H CB 1.002 30.794 29.762 0.051 0.000 1.446 50 H HN 0.506 nan 8.280 nan 0.000 0.496 51 H N 0.998 120.161 119.070 0.155 0.000 2.489 51 H HA 0.280 4.835 4.556 -0.002 0.000 0.343 51 H C 0.296 175.710 175.328 0.142 0.000 1.086 51 H CA -0.598 55.530 56.048 0.133 0.000 1.198 51 H CB 1.570 31.401 29.762 0.115 0.000 1.490 51 H HN 0.621 nan 8.280 nan 0.000 0.504 52 T N -0.608 114.086 114.554 0.232 0.000 2.950 52 T HA 0.687 5.036 4.350 -0.002 0.000 0.288 52 T C -0.711 174.148 174.700 0.264 0.000 1.035 52 T CA -0.927 61.295 62.100 0.203 0.000 1.028 52 T CB 1.397 70.335 68.868 0.118 0.000 1.109 52 T HN 0.518 nan 8.240 nan 0.000 0.514 53 F N 1.518 121.503 119.950 0.058 0.000 3.127 53 F HA 0.330 4.856 4.527 -0.002 0.000 0.356 53 F C -0.414 175.401 175.800 0.025 0.000 1.208 53 F CA -0.678 57.347 58.000 0.041 0.000 1.250 53 F CB 1.179 40.204 39.000 0.041 0.000 1.581 53 F HN 0.894 nan 8.300 nan 0.000 0.691 54 S N 6.008 121.739 115.700 0.052 0.000 2.474 54 S HA 0.559 5.028 4.470 -0.002 0.000 0.276 54 S C -0.221 174.462 174.600 0.139 0.000 1.227 54 S CA -0.574 57.672 58.200 0.077 0.000 1.050 54 S CB 0.696 63.891 63.200 -0.009 0.000 0.939 54 S HN 0.509 nan 8.310 nan 0.000 0.490 55 I N 3.541 124.230 120.570 0.199 0.000 2.269 55 I HA 0.228 4.397 4.170 -0.002 0.000 0.293 55 I C -0.329 175.829 176.117 0.068 0.000 1.106 55 I CA -0.640 60.767 61.300 0.179 0.000 1.248 55 I CB -0.051 38.027 38.000 0.130 0.000 1.444 55 I HN 0.527 nan 8.210 nan 0.000 0.497 56 D N 7.763 128.185 120.400 0.037 0.000 2.383 56 D HA 0.179 4.818 4.640 -0.002 0.000 0.248 56 D C -1.606 174.680 176.300 -0.024 0.000 1.170 56 D CA -1.982 52.017 54.000 -0.001 0.000 0.977 56 D CB 0.426 41.214 40.800 -0.019 0.000 1.120 56 D HN 0.190 nan 8.370 nan 0.000 0.481 57 P HA -0.039 nan 4.420 nan 0.000 0.236 57 P C 0.362 177.600 177.300 -0.104 0.000 1.172 57 P CA 0.713 63.762 63.100 -0.085 0.000 0.759 57 P CB 0.230 31.890 31.700 -0.066 0.000 0.843 58 N N -1.370 117.289 118.700 -0.067 0.000 2.171 58 N HA -0.064 4.675 4.740 -0.002 0.000 0.184 58 N C 0.433 175.904 175.510 -0.065 0.000 1.021 58 N CA 0.921 53.933 53.050 -0.064 0.000 0.854 58 N CB -1.516 36.943 38.487 -0.047 0.000 0.994 58 N HN 0.002 nan 8.380 nan 0.000 0.426 59 T N 2.724 117.262 114.554 -0.026 0.000 2.656 59 T HA -0.072 4.277 4.350 -0.002 0.000 0.263 59 T C 0.047 174.703 174.700 -0.073 0.000 1.017 59 T CA 0.472 62.596 62.100 0.039 0.000 1.216 59 T CB -0.269 68.710 68.868 0.185 0.000 0.989 59 T HN 0.113 nan 8.240 nan 0.000 0.507 60 D N 1.893 122.268 120.400 -0.042 0.000 2.273 60 D HA 0.077 4.716 4.640 -0.002 0.000 0.247 60 D C 0.815 177.059 176.300 -0.093 0.000 1.313 60 D CA -0.088 53.851 54.000 -0.101 0.000 0.974 60 D CB 0.334 41.138 40.800 0.007 0.000 1.157 60 D HN 0.710 nan 8.370 nan 0.000 0.533 61 W N -0.288 121.039 121.300 0.044 0.000 3.180 61 W HA 0.125 4.784 4.660 -0.002 0.000 0.254 61 W C 1.319 177.874 176.519 0.060 0.000 1.318 61 W CA -0.343 57.027 57.345 0.041 0.000 1.608 61 W CB -0.021 29.443 29.460 0.007 0.000 1.124 61 W HN 0.185 nan 8.180 nan 0.000 0.694 62 N N 0.124 118.961 118.700 0.228 0.000 2.388 62 N HA 0.064 4.803 4.740 -0.002 0.000 0.176 62 N C 1.717 177.368 175.510 0.236 0.000 1.062 62 N CA 0.936 54.105 53.050 0.198 0.000 0.895 62 N CB -0.237 38.323 38.487 0.121 0.000 1.018 62 N HN 0.130 nan 8.380 nan 0.000 0.456 63 A N 1.175 124.126 122.820 0.219 0.000 1.975 63 A HA 0.112 4.431 4.320 -0.002 0.000 0.215 63 A C 1.884 179.598 177.584 0.216 0.000 1.170 63 A CA 0.336 52.556 52.037 0.305 0.000 0.656 63 A CB -0.186 19.045 19.000 0.386 0.000 0.821 63 A HN 0.191 nan 8.150 nan 0.000 0.449 64 I N -1.623 119.028 120.570 0.134 0.000 3.578 64 I HA 0.120 4.289 4.170 -0.002 0.000 0.295 64 I C 1.236 177.414 176.117 0.102 0.000 1.280 64 I CA 0.700 62.010 61.300 0.017 0.000 1.347 64 I CB -0.179 37.844 38.000 0.038 0.000 1.051 64 I HN 0.380 nan 8.210 nan 0.000 0.460 65 F N 0.933 120.909 119.950 0.044 0.000 2.727 65 F HA 0.073 4.599 4.527 -0.002 0.000 0.302 65 F C 1.943 177.757 175.800 0.023 0.000 1.097 65 F CA 0.546 58.568 58.000 0.037 0.000 1.330 65 F CB 0.242 39.281 39.000 0.065 0.000 1.084 65 F HN 0.089 nan 8.300 nan 0.000 0.578 66 S N -0.972 114.787 115.700 0.098 0.000 2.539 66 S HA 0.231 4.700 4.470 -0.002 0.000 0.221 66 S C 1.261 175.836 174.600 -0.041 0.000 0.987 66 S CA -0.173 58.054 58.200 0.045 0.000 0.929 66 S CB -0.232 63.062 63.200 0.156 0.000 0.832 66 S HN 0.393 nan 8.310 nan 0.000 0.492 67 L N -0.103 121.043 121.223 -0.127 0.000 2.349 67 L HA 0.199 4.538 4.340 -0.002 0.000 0.200 67 L C 2.264 179.017 176.870 -0.194 0.000 1.064 67 L CA 0.270 54.988 54.840 -0.205 0.000 0.821 67 L CB -0.680 41.167 42.059 -0.353 0.000 1.027 67 L HN 0.328 nan 8.230 nan 0.000 0.476 68 C N 0.263 119.441 119.300 -0.203 0.000 2.413 68 C HA -0.184 4.275 4.460 -0.002 0.000 0.277 68 C C 2.845 177.706 174.990 -0.215 0.000 1.265 68 C CA 1.336 60.234 59.018 -0.200 0.000 1.752 68 C CB -0.562 27.049 27.740 -0.214 0.000 1.998 68 C HN 0.566 nan 8.230 nan 0.000 0.489 69 Q N 1.690 121.319 119.800 -0.285 0.000 2.224 69 Q HA 0.027 4.366 4.340 -0.002 0.000 0.203 69 Q C 1.848 177.762 176.000 -0.143 0.000 0.970 69 Q CA 1.876 57.539 55.803 -0.232 0.000 0.865 69 Q CB -0.472 28.102 28.738 -0.274 0.000 0.922 69 Q HN 0.553 nan 8.270 nan 0.000 0.445 70 A N 0.997 123.730 122.820 -0.145 0.000 2.259 70 A HA 0.059 4.377 4.320 -0.002 0.000 0.212 70 A C 0.807 178.307 177.584 -0.139 0.000 1.178 70 A CA 0.967 52.911 52.037 -0.155 0.000 0.734 70 A CB -0.912 17.968 19.000 -0.200 0.000 0.774 70 A HN 0.619 nan 8.150 nan 0.000 0.481 71 M N -1.849 117.705 119.600 -0.077 0.000 1.996 71 M HA 0.625 5.104 4.480 -0.002 0.000 0.268 71 M C -0.928 175.415 176.300 0.072 0.000 0.888 71 M CA -0.188 55.125 55.300 0.021 0.000 0.939 71 M CB 1.380 34.014 32.600 0.055 0.000 1.736 71 M HN -0.077 nan 8.290 nan 0.000 0.407 72 S N 3.206 118.904 115.700 -0.003 0.000 2.548 72 S HA 0.846 5.315 4.470 -0.002 0.000 0.286 72 S C -1.075 173.458 174.600 -0.112 0.000 1.098 72 S CA -0.574 57.593 58.200 -0.054 0.000 0.930 72 S CB 1.512 64.675 63.200 -0.062 0.000 1.070 72 S HN 0.702 nan 8.310 nan 0.000 0.480 73 L N 4.204 125.336 121.223 -0.152 0.000 2.343 73 L HA 0.600 4.939 4.340 -0.002 0.000 0.275 73 L C -0.311 176.550 176.870 -0.015 0.000 1.056 73 L CA -0.425 54.350 54.840 -0.108 0.000 0.804 73 L CB 0.609 42.571 42.059 -0.162 0.000 1.203 73 L HN 0.657 nan 8.230 nan 0.000 0.440 74 F N 0.677 120.575 119.950 -0.086 0.000 2.347 74 F HA 0.902 5.428 4.527 -0.002 0.000 0.366 74 F C -0.103 175.656 175.800 -0.068 0.000 1.107 74 F CA -1.036 56.910 58.000 -0.090 0.000 1.058 74 F CB 0.544 39.497 39.000 -0.078 0.000 1.236 74 F HN 0.476 nan 8.300 nan 0.000 0.456 75 A N 2.810 125.558 122.820 -0.119 0.000 2.325 75 A HA 0.675 4.994 4.320 -0.002 0.000 0.333 75 A C -0.022 177.542 177.584 -0.033 0.000 1.155 75 A CA -0.693 51.268 52.037 -0.128 0.000 0.814 75 A CB 0.580 19.518 19.000 -0.104 0.000 1.206 75 A HN 0.975 nan 8.150 nan 0.000 0.482 76 S N 2.042 117.729 115.700 -0.022 0.000 2.626 76 S HA 0.085 4.554 4.470 -0.002 0.000 0.303 76 S C 0.230 174.774 174.600 -0.095 0.000 1.256 76 S CA -0.198 57.980 58.200 -0.037 0.000 1.069 76 S CB -0.149 63.044 63.200 -0.011 0.000 0.807 76 S HN 0.646 nan 8.310 nan 0.000 0.500 77 R N 2.744 123.098 120.500 -0.243 0.000 2.474 77 R HA -0.092 4.247 4.340 -0.002 0.000 0.290 77 R C 0.450 176.664 176.300 -0.142 0.000 0.918 77 R CA 0.663 56.482 56.100 -0.468 0.000 1.130 77 R CB -0.276 29.159 30.300 -1.442 0.000 0.881 77 R HN 0.795 nan 8.270 nan 0.000 0.416 78 Q N 0.929 120.791 119.800 0.102 0.000 2.353 78 Q HA 0.362 4.701 4.340 -0.002 0.000 0.268 78 Q C -1.038 175.107 176.000 0.241 0.000 1.045 78 Q CA -0.964 54.952 55.803 0.188 0.000 0.811 78 Q CB 2.101 30.934 28.738 0.158 0.000 1.305 78 Q HN 0.307 nan 8.270 nan 0.000 0.447 79 T N 3.173 117.753 114.554 0.044 0.000 3.016 79 T HA 0.222 4.571 4.350 -0.002 0.000 0.335 79 T C -0.540 174.231 174.700 0.119 0.000 1.176 79 T CA -0.538 61.568 62.100 0.009 0.000 0.987 79 T CB 0.040 68.833 68.868 -0.126 0.000 1.073 79 T HN 0.449 nan 8.240 nan 0.000 0.547 80 L N 5.549 126.831 121.223 0.099 0.000 2.385 80 L HA 0.505 4.844 4.340 -0.002 0.000 0.281 80 L C -0.523 176.407 176.870 0.099 0.000 1.106 80 L CA -0.711 54.185 54.840 0.093 0.000 0.856 80 L CB -0.152 41.909 42.059 0.003 0.000 1.186 80 L HN 0.449 nan 8.230 nan 0.000 0.453 81 L N 6.478 127.786 121.223 0.141 0.000 2.325 81 L HA 0.650 4.989 4.340 -0.002 0.000 0.279 81 L C -1.190 175.761 176.870 0.136 0.000 1.054 81 L CA -0.134 54.783 54.840 0.129 0.000 0.804 81 L CB 1.297 43.436 42.059 0.133 0.000 1.200 81 L HN 0.620 nan 8.230 nan 0.000 0.436 82 L N 5.726 127.018 121.223 0.114 0.000 2.410 82 L HA 0.560 4.899 4.340 -0.002 0.000 0.270 82 L C -0.906 176.035 176.870 0.119 0.000 0.983 82 L CA -0.520 54.393 54.840 0.122 0.000 0.822 82 L CB 1.799 43.890 42.059 0.054 0.000 1.285 82 L HN 0.538 nan 8.230 nan 0.000 0.409 83 L N 2.891 124.195 121.223 0.135 0.000 2.334 83 L HA 0.669 5.008 4.340 -0.002 0.000 0.270 83 L C -0.813 176.111 176.870 0.090 0.000 1.018 83 L CA -0.848 54.051 54.840 0.099 0.000 0.811 83 L CB 1.612 43.720 42.059 0.081 0.000 1.271 83 L HN 0.324 nan 8.230 nan 0.000 0.443 84 L N 1.255 122.520 121.223 0.070 0.000 2.319 84 L HA 0.661 5.000 4.340 -0.002 0.000 0.267 84 L C -2.173 174.724 176.870 0.045 0.000 1.011 84 L CA -1.323 53.554 54.840 0.061 0.000 0.818 84 L CB 1.226 43.327 42.059 0.070 0.000 1.316 84 L HN 0.370 nan 8.230 nan 0.000 0.432 85 P HA 0.223 nan 4.420 nan 0.000 0.276 85 P C 0.215 177.534 177.300 0.031 0.000 1.261 85 P CA -0.508 62.608 63.100 0.027 0.000 0.800 85 P CB 0.656 32.367 31.700 0.018 0.000 1.066 86 E N 0.554 120.770 120.200 0.027 0.000 2.049 86 E HA -0.205 4.143 4.350 -0.002 0.000 0.198 86 E C 1.445 178.066 176.600 0.035 0.000 1.007 86 E CA 1.585 58.004 56.400 0.031 0.000 0.809 86 E CB -0.739 28.979 29.700 0.029 0.000 0.749 86 E HN 0.386 nan 8.360 nan 0.000 0.450 87 N N 0.053 118.772 118.700 0.032 0.000 2.309 87 N HA -0.057 4.682 4.740 -0.002 0.000 0.182 87 N C 1.091 176.625 175.510 0.040 0.000 1.018 87 N CA 1.158 54.229 53.050 0.035 0.000 0.876 87 N CB 0.063 38.568 38.487 0.031 0.000 0.972 87 N HN 0.294 nan 8.380 nan 0.000 0.434 88 G N -0.248 108.578 108.800 0.043 0.000 2.508 88 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.220 88 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.220 88 G C -2.620 172.315 174.900 0.059 0.000 1.287 88 G CA -0.661 44.474 45.100 0.058 0.000 0.916 88 G HN 0.103 nan 8.290 nan 0.000 0.574 89 P HA 0.267 nan 4.420 nan 0.000 0.268 89 P C 0.172 177.512 177.300 0.067 0.000 1.485 89 P CA -0.229 62.918 63.100 0.079 0.000 1.102 89 P CB -0.344 31.473 31.700 0.196 0.000 1.501 90 N N 1.835 120.552 118.700 0.029 0.000 2.235 90 N HA 0.056 4.795 4.740 -0.002 0.000 0.231 90 N C 1.287 176.822 175.510 0.042 0.000 1.330 90 N CA -0.059 53.010 53.050 0.032 0.000 0.898 90 N CB -0.176 38.318 38.487 0.012 0.000 1.151 90 N HN 0.144 nan 8.380 nan 0.000 0.472 91 A N -0.969 121.884 122.820 0.055 0.000 2.019 91 A HA 0.023 4.342 4.320 -0.002 0.000 0.219 91 A C 2.152 179.793 177.584 0.095 0.000 1.164 91 A CA 1.755 53.838 52.037 0.077 0.000 0.644 91 A CB -1.439 17.609 19.000 0.080 0.000 0.805 91 A HN 0.844 nan 8.150 nan 0.000 0.449 92 A N -0.114 122.749 122.820 0.071 0.000 1.897 92 A HA 0.054 4.373 4.320 -0.002 0.000 0.215 92 A C 1.992 179.594 177.584 0.030 0.000 1.181 92 A CA 1.426 53.516 52.037 0.087 0.000 0.620 92 A CB -0.408 18.530 19.000 -0.104 0.000 0.821 92 A HN 0.485 nan 8.150 nan 0.000 0.443 93 I N -0.662 119.878 120.570 -0.051 0.000 3.030 93 I HA -0.065 4.104 4.170 -0.002 0.000 0.270 93 I C 2.020 178.027 176.117 -0.183 0.000 1.211 93 I CA 0.402 61.638 61.300 -0.107 0.000 1.479 93 I CB -0.324 37.610 38.000 -0.109 0.000 1.105 93 I HN 0.227 nan 8.210 nan 0.000 0.447 94 N N 1.574 120.210 118.700 -0.107 0.000 2.192 94 N HA -0.214 4.525 4.740 -0.002 0.000 0.188 94 N C 1.674 177.018 175.510 -0.275 0.000 1.013 94 N CA 1.589 54.555 53.050 -0.139 0.000 0.863 94 N CB 0.091 38.644 38.487 0.110 0.000 0.990 94 N HN 0.433 nan 8.380 nan 0.000 0.430 95 E N -0.346 119.795 120.200 -0.098 0.000 2.102 95 E HA -0.014 4.335 4.350 -0.002 0.000 0.190 95 E C 1.881 178.441 176.600 -0.068 0.000 0.971 95 E CA 0.199 56.574 56.400 -0.042 0.000 0.821 95 E CB 0.010 29.755 29.700 0.076 0.000 0.777 95 E HN 0.443 nan 8.360 nan 0.000 0.460 96 Q N 0.672 120.454 119.800 -0.030 0.000 2.112 96 Q HA -0.198 4.141 4.340 -0.002 0.000 0.206 96 Q C 2.349 178.244 176.000 -0.175 0.000 0.987 96 Q CA 1.221 56.999 55.803 -0.040 0.000 0.858 96 Q CB -0.180 28.533 28.738 -0.041 0.000 0.905 96 Q HN 0.313 nan 8.270 nan 0.000 0.420 97 L N 0.204 121.204 121.223 -0.371 0.000 2.017 97 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 97 L C 2.379 179.063 176.870 -0.309 0.000 1.073 97 L CA 1.006 55.536 54.840 -0.516 0.000 0.745 97 L CB -0.680 40.627 42.059 -1.255 0.000 0.894 97 L HN 0.247 nan 8.230 nan 0.000 0.432 98 L N -0.318 120.729 121.223 -0.294 0.000 2.137 98 L HA -0.264 4.075 4.340 -0.002 0.000 0.213 98 L C 2.524 179.396 176.870 0.003 0.000 1.085 98 L CA 1.730 56.567 54.840 -0.006 0.000 0.760 98 L CB -1.034 41.047 42.059 0.037 0.000 0.893 98 L HN 0.338 nan 8.230 nan 0.000 0.434 99 T N -0.599 113.930 114.554 -0.042 0.000 2.995 99 T HA -0.016 4.333 4.350 -0.002 0.000 0.269 99 T C 1.777 176.451 174.700 -0.044 0.000 1.091 99 T CA 0.837 62.920 62.100 -0.029 0.000 1.128 99 T CB -0.034 68.819 68.868 -0.025 0.000 0.891 99 T HN 0.260 nan 8.240 nan 0.000 0.492 100 L N 1.409 122.596 121.223 -0.060 0.000 2.477 100 L HA 0.066 4.405 4.340 -0.002 0.000 0.220 100 L C 2.944 179.791 176.870 -0.039 0.000 1.106 100 L CA 0.872 55.672 54.840 -0.068 0.000 0.851 100 L CB -0.883 41.122 42.059 -0.089 0.000 0.994 100 L HN 0.368 nan 8.230 nan 0.000 0.462 101 T N -2.987 111.574 114.554 0.012 0.000 2.881 101 T HA -0.098 4.251 4.350 -0.002 0.000 0.270 101 T C 1.730 176.432 174.700 0.003 0.000 1.068 101 T CA 1.316 63.443 62.100 0.045 0.000 1.131 101 T CB -0.342 68.601 68.868 0.125 0.000 0.871 101 T HN 0.364 nan 8.240 nan 0.000 0.479 102 G N 0.385 109.180 108.800 -0.008 0.000 2.833 102 G HA2 0.339 4.298 3.960 -0.002 0.000 0.210 102 G HA3 0.339 4.298 3.960 -0.002 0.000 0.210 102 G C 0.625 175.500 174.900 -0.042 0.000 1.139 102 G CA -0.478 44.613 45.100 -0.015 0.000 0.771 102 G HN 0.515 nan 8.290 nan 0.000 0.535 103 L N 2.047 123.224 121.223 -0.076 0.000 2.384 103 L HA 0.400 4.739 4.340 -0.002 0.000 0.258 103 L C -0.833 175.828 176.870 -0.349 0.000 1.266 103 L CA -0.071 54.676 54.840 -0.155 0.000 1.162 103 L CB 0.093 42.076 42.059 -0.128 0.000 1.375 103 L HN 0.038 nan 8.230 nan 0.000 0.420 104 L N 1.926 122.948 121.223 -0.334 0.000 2.381 104 L HA 0.480 4.819 4.340 -0.002 0.000 0.274 104 L C -0.520 176.190 176.870 -0.267 0.000 0.988 104 L CA -0.571 54.070 54.840 -0.331 0.000 0.824 104 L CB 1.676 43.656 42.059 -0.131 0.000 1.263 104 L HN 0.411 nan 8.230 nan 0.000 0.410 105 H N 0.001 119.087 119.070 0.026 0.000 2.797 105 H HA 0.307 4.862 4.556 -0.002 0.000 0.362 105 H C -0.404 174.960 175.328 0.061 0.000 1.183 105 H CA -1.015 55.051 56.048 0.031 0.000 1.197 105 H CB 1.769 31.544 29.762 0.021 0.000 1.835 105 H HN 0.418 nan 8.280 nan 0.000 0.567 106 D N -0.148 120.363 120.400 0.186 0.000 2.348 106 D HA -0.088 4.551 4.640 -0.002 0.000 0.216 106 D C 0.686 177.066 176.300 0.134 0.000 0.970 106 D CA 0.801 54.895 54.000 0.157 0.000 0.889 106 D CB 0.096 40.951 40.800 0.091 0.000 0.912 106 D HN 0.477 nan 8.370 nan 0.000 0.524 107 D N -0.563 119.916 120.400 0.132 0.000 2.213 107 D HA -0.013 4.626 4.640 -0.002 0.000 0.205 107 D C 0.543 176.944 176.300 0.167 0.000 0.961 107 D CA 0.319 54.340 54.000 0.034 0.000 0.853 107 D CB 0.997 41.814 40.800 0.027 0.000 0.967 107 D HN 0.148 nan 8.370 nan 0.000 0.496 108 L N 1.674 123.061 121.223 0.273 0.000 2.313 108 L HA 0.339 4.678 4.340 -0.002 0.000 0.283 108 L C -0.777 176.218 176.870 0.208 0.000 1.013 108 L CA -0.679 54.293 54.840 0.221 0.000 0.816 108 L CB 2.132 44.243 42.059 0.086 0.000 1.236 108 L HN -0.069 nan 8.230 nan 0.000 0.419 109 L N 5.557 126.915 121.223 0.225 0.000 2.316 109 L HA 0.456 4.795 4.340 -0.002 0.000 0.280 109 L C -0.632 176.274 176.870 0.061 0.000 1.006 109 L CA -0.415 54.488 54.840 0.106 0.000 0.836 109 L CB 1.642 43.660 42.059 -0.069 0.000 1.221 109 L HN 0.479 nan 8.230 nan 0.000 0.418 110 L N 6.424 127.677 121.223 0.049 0.000 2.319 110 L HA 0.550 4.889 4.340 -0.002 0.000 0.280 110 L C -0.949 175.982 176.870 0.102 0.000 1.099 110 L CA 0.559 55.429 54.840 0.050 0.000 0.828 110 L CB 0.354 42.423 42.059 0.017 0.000 1.150 110 L HN 0.542 nan 8.230 nan 0.000 0.442 111 I N 5.824 126.456 120.570 0.104 0.000 2.498 111 I HA 0.438 4.607 4.170 -0.002 0.000 0.290 111 I C -1.146 175.039 176.117 0.114 0.000 1.032 111 I CA -0.827 60.550 61.300 0.129 0.000 1.073 111 I CB 2.143 40.208 38.000 0.108 0.000 1.251 111 I HN 0.309 nan 8.210 nan 0.000 0.426 112 V N 6.566 126.557 119.914 0.129 0.000 2.482 112 V HA 0.453 4.572 4.120 -0.002 0.000 0.295 112 V C -0.245 175.922 176.094 0.122 0.000 1.026 112 V CA -0.674 61.701 62.300 0.126 0.000 0.856 112 V CB 2.089 34.003 31.823 0.153 0.000 1.001 112 V HN 0.720 nan 8.190 nan 0.000 0.424 113 R N 3.008 123.569 120.500 0.102 0.000 2.532 113 R HA 0.860 5.199 4.340 -0.002 0.000 0.295 113 R C 0.045 176.393 176.300 0.081 0.000 0.968 113 R CA 0.328 56.480 56.100 0.085 0.000 0.916 113 R CB 1.987 32.328 30.300 0.067 0.000 1.124 113 R HN 1.002 nan 8.270 nan 0.000 0.463 114 G N 1.975 110.819 108.800 0.073 0.000 2.327 114 G HA2 0.019 3.977 3.960 -0.002 0.000 0.291 114 G HA3 0.019 3.977 3.960 -0.002 0.000 0.291 114 G C -1.499 173.434 174.900 0.056 0.000 1.290 114 G CA -0.959 44.179 45.100 0.063 0.000 0.857 114 G HN 0.577 nan 8.290 nan 0.000 0.520 115 N N 0.354 119.083 118.700 0.048 0.000 2.285 115 N HA 0.313 5.052 4.740 -0.002 0.000 0.262 115 N C 0.620 176.157 175.510 0.044 0.000 1.299 115 N CA 0.050 53.125 53.050 0.041 0.000 0.930 115 N CB 0.254 38.763 38.487 0.037 0.000 1.157 115 N HN 0.882 nan 8.380 nan 0.000 0.532 116 K N -0.158 120.263 120.400 0.035 0.000 2.219 116 K HA 0.346 4.665 4.320 -0.002 0.000 0.258 116 K C -0.536 176.074 176.600 0.017 0.000 1.008 116 K CA -0.294 56.011 56.287 0.029 0.000 0.928 116 K CB 0.302 32.818 32.500 0.027 0.000 0.983 116 K HN 0.362 nan 8.250 nan 0.000 0.484 117 L N 1.060 122.276 121.223 -0.012 0.000 2.331 117 L HA 0.311 4.650 4.340 -0.002 0.000 0.275 117 L C 0.377 177.220 176.870 -0.044 0.000 1.022 117 L CA -1.200 53.614 54.840 -0.043 0.000 0.812 117 L CB 1.651 43.629 42.059 -0.135 0.000 1.257 117 L HN 0.839 nan 8.230 nan 0.000 0.435 118 S N 1.020 116.703 115.700 -0.029 0.000 2.573 118 S HA 0.071 4.540 4.470 -0.002 0.000 0.277 118 S C 1.054 175.619 174.600 -0.058 0.000 1.346 118 S CA -0.149 58.038 58.200 -0.022 0.000 1.034 118 S CB 0.746 63.945 63.200 -0.003 0.000 0.879 118 S HN 0.733 nan 8.310 nan 0.000 0.528 119 K N 2.630 123.004 120.400 -0.043 0.000 2.097 119 K HA -0.082 4.237 4.320 -0.002 0.000 0.206 119 K C 2.058 178.611 176.600 -0.079 0.000 1.049 119 K CA 1.508 57.759 56.287 -0.059 0.000 0.933 119 K CB -0.391 32.090 32.500 -0.032 0.000 0.717 119 K HN 0.747 nan 8.250 nan 0.000 0.442 120 A N 0.808 123.595 122.820 -0.054 0.000 2.208 120 A HA -0.058 4.261 4.320 -0.002 0.000 0.209 120 A C 1.761 179.310 177.584 -0.058 0.000 1.161 120 A CA 0.527 52.535 52.037 -0.048 0.000 0.782 120 A CB -0.029 18.960 19.000 -0.018 0.000 0.816 120 A HN 0.205 nan 8.150 nan 0.000 0.477 121 Q N 0.096 119.851 119.800 -0.075 0.000 2.096 121 Q HA -0.142 4.197 4.340 -0.002 0.000 0.197 121 Q C 1.522 177.356 176.000 -0.277 0.000 0.964 121 Q CA 1.488 57.246 55.803 -0.075 0.000 0.838 121 Q CB -0.244 28.471 28.738 -0.038 0.000 0.906 121 Q HN 0.813 nan 8.270 nan 0.000 0.444 122 E N 1.230 121.183 120.200 -0.411 0.000 2.077 122 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 122 E C 1.113 177.366 176.600 -0.579 0.000 0.989 122 E CA 0.785 56.687 56.400 -0.830 0.000 0.800 122 E CB -0.050 29.310 29.700 -0.567 0.000 0.746 122 E HN 0.242 nan 8.360 nan 0.000 0.452 123 N N 0.508 119.049 118.700 -0.266 0.000 2.421 123 N HA 0.080 4.819 4.740 -0.002 0.000 0.201 123 N C -0.831 174.601 175.510 -0.131 0.000 1.198 123 N CA 0.143 53.112 53.050 -0.135 0.000 0.838 123 N CB 0.368 38.813 38.487 -0.070 0.000 1.011 123 N HN 0.064 nan 8.380 nan 0.000 0.463 124 A N 0.161 122.848 122.820 -0.222 0.000 2.347 124 A HA 0.595 4.914 4.320 -0.002 0.000 0.287 124 A C 1.549 178.983 177.584 -0.250 0.000 1.199 124 A CA -0.027 51.934 52.037 -0.126 0.000 0.851 124 A CB 0.214 19.282 19.000 0.113 0.000 1.118 124 A HN 0.262 nan 8.150 nan 0.000 0.525 125 A N 4.354 127.166 122.820 -0.013 0.000 1.886 125 A HA -0.304 4.015 4.320 -0.002 0.000 0.240 125 A C 1.996 179.577 177.584 -0.004 0.000 1.875 125 A CA 2.670 54.723 52.037 0.026 0.000 0.760 125 A CB -1.736 17.332 19.000 0.113 0.000 0.849 125 A HN 1.584 nan 8.150 nan 0.000 0.505 126 W N -1.798 119.556 121.300 0.089 0.000 2.296 126 W HA -0.237 4.422 4.660 -0.002 0.000 0.296 126 W C 1.927 178.508 176.519 0.104 0.000 1.220 126 W CA 1.313 58.706 57.345 0.081 0.000 1.223 126 W CB -1.510 27.998 29.460 0.081 0.000 1.139 126 W HN 0.423 nan 8.180 nan 0.000 0.534 127 F N 3.028 122.467 119.950 -0.853 0.000 2.293 127 F HA -0.086 4.440 4.527 -0.002 0.000 0.297 127 F C 2.359 177.945 175.800 -0.358 0.000 1.089 127 F CA 2.607 60.109 58.000 -0.830 0.000 1.377 127 F CB -0.347 37.851 39.000 -1.336 0.000 1.051 127 F HN -0.244 nan 8.300 nan 0.000 0.511 128 T N -0.381 114.070 114.554 -0.171 0.000 3.043 128 T HA 0.148 4.496 4.350 -0.002 0.000 0.263 128 T C 2.013 176.636 174.700 -0.129 0.000 1.094 128 T CA 0.732 62.749 62.100 -0.138 0.000 1.127 128 T CB -0.295 68.549 68.868 -0.040 0.000 0.905 128 T HN 0.273 nan 8.240 nan 0.000 0.490 129 A N 1.054 123.823 122.820 -0.086 0.000 2.123 129 A HA 0.333 4.652 4.320 -0.002 0.000 0.214 129 A C 2.044 179.586 177.584 -0.071 0.000 1.152 129 A CA 0.361 52.368 52.037 -0.050 0.000 0.728 129 A CB -0.606 18.396 19.000 0.004 0.000 0.814 129 A HN 0.456 nan 8.150 nan 0.000 0.464 130 L N -0.937 120.217 121.223 -0.115 0.000 2.313 130 L HA -0.061 4.278 4.340 -0.002 0.000 0.214 130 L C 2.912 179.649 176.870 -0.221 0.000 1.119 130 L CA 0.608 55.359 54.840 -0.148 0.000 0.809 130 L CB -0.444 41.517 42.059 -0.165 0.000 0.933 130 L HN 0.401 nan 8.230 nan 0.000 0.449 131 A N 0.691 123.354 122.820 -0.261 0.000 1.873 131 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 131 A C 2.147 179.621 177.584 -0.182 0.000 1.193 131 A CA 2.331 54.203 52.037 -0.275 0.000 0.629 131 A CB -0.655 18.212 19.000 -0.222 0.000 0.826 131 A HN 0.430 nan 8.150 nan 0.000 0.447 132 N N -0.728 117.895 118.700 -0.128 0.000 2.459 132 N HA -0.031 4.708 4.740 -0.002 0.000 0.181 132 N C 1.747 177.196 175.510 -0.102 0.000 1.046 132 N CA 0.636 53.628 53.050 -0.097 0.000 0.904 132 N CB -0.271 38.176 38.487 -0.067 0.000 0.964 132 N HN 0.539 nan 8.380 nan 0.000 0.444 133 R N -0.245 120.181 120.500 -0.122 0.000 2.100 133 R HA 0.088 4.427 4.340 -0.002 0.000 0.220 133 R C 0.666 176.853 176.300 -0.187 0.000 1.091 133 R CA 0.375 56.397 56.100 -0.129 0.000 0.986 133 R CB 0.073 30.304 30.300 -0.115 0.000 0.888 133 R HN 0.159 nan 8.270 nan 0.000 0.444 134 S N -0.051 115.518 115.700 -0.217 0.000 2.672 134 S HA 0.491 4.960 4.470 -0.002 0.000 0.276 134 S C 0.048 174.503 174.600 -0.241 0.000 1.207 134 S CA -0.928 57.107 58.200 -0.274 0.000 1.002 134 S CB 2.190 65.232 63.200 -0.263 0.000 0.998 134 S HN -0.140 nan 8.310 nan 0.000 0.542 135 V N 1.357 121.112 119.914 -0.265 0.000 2.715 135 V HA 0.592 4.711 4.120 -0.002 0.000 0.310 135 V C -0.339 175.776 176.094 0.035 0.000 1.054 135 V CA -0.684 61.573 62.300 -0.071 0.000 0.928 135 V CB 1.608 33.474 31.823 0.071 0.000 1.007 135 V HN 0.957 nan 8.190 nan 0.000 0.437 136 Q N 1.935 121.783 119.800 0.079 0.000 2.323 136 Q HA 0.668 5.007 4.340 -0.002 0.000 0.271 136 Q C -2.167 173.919 176.000 0.143 0.000 1.048 136 Q CA -0.458 55.416 55.803 0.117 0.000 0.792 136 Q CB 2.531 31.337 28.738 0.113 0.000 1.280 136 Q HN 0.593 nan 8.270 nan 0.000 0.441 137 V N 2.908 122.915 119.914 0.156 0.000 2.407 137 V HA 0.274 4.393 4.120 -0.002 0.000 0.291 137 V C -0.018 176.167 176.094 0.152 0.000 1.018 137 V CA -0.653 61.742 62.300 0.158 0.000 0.842 137 V CB 1.616 33.523 31.823 0.140 0.000 0.996 137 V HN 0.798 nan 8.190 nan 0.000 0.426 138 T N 4.085 118.753 114.554 0.190 0.000 2.784 138 T HA 0.041 4.390 4.350 -0.002 0.000 0.291 138 T C 0.687 175.428 174.700 0.068 0.000 0.942 138 T CA 0.210 62.398 62.100 0.147 0.000 1.161 138 T CB -0.036 68.965 68.868 0.220 0.000 0.885 138 T HN 0.873 nan 8.240 nan 0.000 0.534 139 C N 4.564 123.884 119.300 0.033 0.000 2.881 139 C HA 0.214 4.673 4.460 -0.002 0.000 0.290 139 C C 0.919 175.877 174.990 -0.054 0.000 1.362 139 C CA -0.697 58.319 59.018 -0.003 0.000 1.757 139 C CB -0.833 26.918 27.740 0.018 0.000 2.265 139 C HN 0.721 nan 8.230 nan 0.000 0.600 140 Q N 1.687 121.448 119.800 -0.065 0.000 2.395 140 Q HA 0.162 4.501 4.340 -0.002 0.000 0.271 140 Q C 0.392 176.295 176.000 -0.161 0.000 1.026 140 Q CA 0.837 56.586 55.803 -0.090 0.000 0.900 140 Q CB 0.417 29.113 28.738 -0.071 0.000 1.266 140 Q HN 0.382 nan 8.270 nan 0.000 0.430 141 T N 3.317 117.773 114.554 -0.163 0.000 2.899 141 T HA 0.354 4.703 4.350 -0.002 0.000 0.295 141 T C -2.076 172.483 174.700 -0.236 0.000 1.033 141 T CA -1.045 60.910 62.100 -0.243 0.000 1.084 141 T CB 0.347 69.102 68.868 -0.189 0.000 0.979 141 T HN 0.368 nan 8.240 nan 0.000 0.532 142 P HA 0.371 nan 4.420 nan 0.000 0.278 142 P C -0.092 177.142 177.300 -0.111 0.000 1.238 142 P CA -0.549 62.423 63.100 -0.214 0.000 0.794 142 P CB 0.690 32.231 31.700 -0.265 0.000 0.955 143 E N 0.806 120.979 120.200 -0.044 0.000 2.267 143 E HA 0.086 4.434 4.350 -0.002 0.000 0.258 143 E C 1.006 177.632 176.600 0.043 0.000 1.074 143 E CA -0.658 55.753 56.400 0.018 0.000 0.915 143 E CB 0.573 30.280 29.700 0.011 0.000 1.186 143 E HN 0.439 nan 8.360 nan 0.000 0.439 144 Q N 0.353 120.205 119.800 0.086 0.000 2.325 144 Q HA -0.263 4.076 4.340 -0.002 0.000 0.211 144 Q C 1.307 177.350 176.000 0.072 0.000 0.988 144 Q CA 1.829 57.691 55.803 0.097 0.000 0.887 144 Q CB 0.106 28.918 28.738 0.123 0.000 0.915 144 Q HN 0.544 nan 8.270 nan 0.000 0.440 145 A N 0.430 123.281 122.820 0.050 0.000 1.878 145 A HA -0.153 4.166 4.320 -0.002 0.000 0.215 145 A C 1.759 179.374 177.584 0.052 0.000 1.310 145 A CA 0.948 53.012 52.037 0.045 0.000 0.612 145 A CB -0.514 18.504 19.000 0.029 0.000 0.989 145 A HN 0.461 nan 8.150 nan 0.000 0.472 146 Q N -0.250 119.574 119.800 0.040 0.000 2.515 146 Q HA -0.063 4.276 4.340 -0.002 0.000 0.215 146 Q C 1.652 177.698 176.000 0.077 0.000 0.983 146 Q CA 1.041 56.874 55.803 0.050 0.000 0.905 146 Q CB -0.423 28.326 28.738 0.019 0.000 0.961 146 Q HN 0.570 nan 8.270 nan 0.000 0.503 147 L N 0.723 121.990 121.223 0.073 0.000 2.023 147 L HA -0.009 4.330 4.340 -0.002 0.000 0.205 147 L C -0.933 176.051 176.870 0.190 0.000 1.073 147 L CA 1.425 56.326 54.840 0.101 0.000 0.745 147 L CB -0.756 41.342 42.059 0.064 0.000 0.900 147 L HN 0.027 nan 8.230 nan 0.000 0.435 148 P HA -0.230 nan 4.420 nan 0.000 0.215 148 P C 1.481 178.874 177.300 0.156 0.000 1.157 148 P CA 1.470 64.660 63.100 0.150 0.000 0.874 148 P CB -0.238 31.527 31.700 0.109 0.000 0.790 149 R N -1.137 119.449 120.500 0.143 0.000 2.103 149 R HA -0.202 4.137 4.340 -0.002 0.000 0.242 149 R C 2.177 178.573 176.300 0.159 0.000 1.142 149 R CA 1.967 58.144 56.100 0.129 0.000 0.960 149 R CB -1.161 29.211 30.300 0.120 0.000 0.858 149 R HN 0.244 nan 8.270 nan 0.000 0.439 150 W N 0.739 122.052 121.300 0.022 0.000 2.392 150 W HA -0.161 4.497 4.660 -0.002 0.000 0.279 150 W C 1.637 178.166 176.519 0.016 0.000 1.225 150 W CA 1.198 58.551 57.345 0.013 0.000 1.233 150 W CB 0.092 29.548 29.460 -0.006 0.000 1.122 150 W HN -0.113 nan 8.180 nan 0.000 0.561 151 V N 0.804 120.861 119.914 0.239 0.000 2.300 151 V HA -0.166 3.953 4.120 -0.002 0.000 0.241 151 V C 2.480 178.549 176.094 -0.041 0.000 1.034 151 V CA 1.944 64.302 62.300 0.096 0.000 1.021 151 V CB -1.743 30.206 31.823 0.211 0.000 0.662 151 V HN 0.192 nan 8.190 nan 0.000 0.458 152 A N 0.065 122.893 122.820 0.014 0.000 2.084 152 A HA -0.132 4.186 4.320 -0.002 0.000 0.221 152 A C 2.279 179.829 177.584 -0.056 0.000 1.161 152 A CA 2.192 54.223 52.037 -0.010 0.000 0.653 152 A CB -0.602 18.410 19.000 0.019 0.000 0.802 152 A HN 0.600 nan 8.150 nan 0.000 0.457 153 A N -0.450 122.307 122.820 -0.104 0.000 1.861 153 A HA 0.018 4.337 4.320 -0.002 0.000 0.212 153 A C 2.190 179.638 177.584 -0.226 0.000 1.199 153 A CA 1.374 53.323 52.037 -0.147 0.000 0.613 153 A CB -0.391 18.511 19.000 -0.163 0.000 0.846 153 A HN 0.503 nan 8.150 nan 0.000 0.446 154 R N -0.253 120.016 120.500 -0.385 0.000 2.092 154 R HA -0.034 4.305 4.340 -0.002 0.000 0.231 154 R C 2.261 178.427 176.300 -0.224 0.000 1.119 154 R CA 1.407 57.261 56.100 -0.409 0.000 0.970 154 R CB -0.442 29.438 30.300 -0.701 0.000 0.864 154 R HN 0.415 nan 8.270 nan 0.000 0.440 155 A N 1.166 123.886 122.820 -0.167 0.000 1.884 155 A HA -0.284 4.035 4.320 -0.002 0.000 0.219 155 A C 2.019 179.562 177.584 -0.068 0.000 1.197 155 A CA 2.136 54.123 52.037 -0.084 0.000 0.637 155 A CB -0.477 18.496 19.000 -0.047 0.000 0.827 155 A HN 0.361 nan 8.150 nan 0.000 0.450 156 K N -0.930 119.427 120.400 -0.073 0.000 2.001 156 K HA -0.119 4.200 4.320 -0.002 0.000 0.208 156 K C 2.410 178.975 176.600 -0.058 0.000 1.048 156 K CA 1.472 57.727 56.287 -0.054 0.000 0.932 156 K CB -0.241 32.232 32.500 -0.045 0.000 0.715 156 K HN 0.568 nan 8.250 nan 0.000 0.437 157 Q N 0.295 120.046 119.800 -0.081 0.000 2.197 157 Q HA -0.156 4.182 4.340 -0.002 0.000 0.207 157 Q C 1.211 177.175 176.000 -0.060 0.000 0.984 157 Q CA 1.147 56.906 55.803 -0.073 0.000 0.869 157 Q CB -0.055 28.626 28.738 -0.095 0.000 0.906 157 Q HN 0.274 nan 8.270 nan 0.000 0.426 158 L N 1.891 123.075 121.223 -0.065 0.000 2.682 158 L HA -0.033 4.306 4.340 -0.002 0.000 0.240 158 L C 0.148 177.003 176.870 -0.026 0.000 1.178 158 L CA -0.012 54.802 54.840 -0.044 0.000 0.970 158 L CB -0.584 41.446 42.059 -0.047 0.000 1.179 158 L HN 0.317 nan 8.230 nan 0.000 0.435 159 N N -1.187 117.497 118.700 -0.027 0.000 2.618 159 N HA -0.294 4.445 4.740 -0.002 0.000 0.247 159 N C -0.439 175.065 175.510 -0.008 0.000 1.108 159 N CA 1.083 54.122 53.050 -0.017 0.000 0.754 159 N CB -2.079 36.401 38.487 -0.012 0.000 1.029 159 N HN 0.400 nan 8.380 nan 0.000 0.548 160 L N -1.006 120.212 121.223 -0.009 0.000 2.395 160 L HA 0.282 4.621 4.340 -0.002 0.000 0.269 160 L C 0.825 177.692 176.870 -0.005 0.000 1.133 160 L CA -0.289 54.553 54.840 0.004 0.000 0.812 160 L CB 0.564 42.632 42.059 0.015 0.000 1.125 160 L HN 0.169 nan 8.230 nan 0.000 0.452 161 E N 3.511 123.709 120.200 -0.003 0.000 2.063 161 E HA 0.352 4.701 4.350 -0.002 0.000 0.265 161 E C -0.833 175.760 176.600 -0.012 0.000 0.919 161 E CA -0.344 56.050 56.400 -0.010 0.000 0.756 161 E CB 1.783 31.474 29.700 -0.015 0.000 1.120 161 E HN 0.445 nan 8.360 nan 0.000 0.414 162 L N 2.820 124.040 121.223 -0.005 0.000 2.375 162 L HA 0.220 4.559 4.340 -0.002 0.000 0.271 162 L C 0.020 176.889 176.870 -0.002 0.000 1.107 162 L CA -0.552 54.289 54.840 0.001 0.000 0.806 162 L CB 0.977 43.045 42.059 0.015 0.000 1.146 162 L HN 0.374 nan 8.230 nan 0.000 0.447 163 D N 1.235 121.633 120.400 -0.004 0.000 2.253 163 D HA 0.072 4.710 4.640 -0.002 0.000 0.249 163 D C 0.592 176.897 176.300 0.009 0.000 1.049 163 D CA -0.444 53.553 54.000 -0.005 0.000 0.929 163 D CB 1.098 41.887 40.800 -0.018 0.000 1.176 163 D HN 0.385 nan 8.370 nan 0.000 0.437 164 D N 0.946 121.351 120.400 0.008 0.000 2.133 164 D HA -0.209 4.430 4.640 -0.002 0.000 0.192 164 D C 1.707 178.019 176.300 0.021 0.000 1.001 164 D CA 1.703 55.713 54.000 0.016 0.000 0.844 164 D CB -0.021 40.786 40.800 0.011 0.000 0.944 164 D HN 0.467 nan 8.370 nan 0.000 0.447 165 A N 0.336 123.162 122.820 0.011 0.000 1.968 165 A HA 0.131 4.450 4.320 -0.002 0.000 0.217 165 A C 2.241 179.837 177.584 0.019 0.000 1.169 165 A CA 1.767 53.809 52.037 0.009 0.000 0.638 165 A CB -0.381 18.616 19.000 -0.005 0.000 0.812 165 A HN 0.236 nan 8.150 nan 0.000 0.446 166 A N 0.203 123.035 122.820 0.021 0.000 1.897 166 A HA -0.136 4.183 4.320 -0.002 0.000 0.215 166 A C 2.017 179.642 177.584 0.069 0.000 1.181 166 A CA 1.614 53.674 52.037 0.039 0.000 0.620 166 A CB -0.611 18.404 19.000 0.026 0.000 0.821 166 A HN 0.505 nan 8.150 nan 0.000 0.443 167 N N 0.190 118.929 118.700 0.064 0.000 2.021 167 N HA -0.246 4.493 4.740 -0.002 0.000 0.198 167 N C 1.859 177.430 175.510 0.102 0.000 1.041 167 N CA 2.261 55.363 53.050 0.086 0.000 0.862 167 N CB -0.503 38.026 38.487 0.070 0.000 1.048 167 N HN 0.641 nan 8.380 nan 0.000 0.427 168 Q N -0.497 119.351 119.800 0.080 0.000 2.133 168 Q HA -0.122 4.217 4.340 -0.002 0.000 0.208 168 Q C 2.086 178.150 176.000 0.106 0.000 0.991 168 Q CA 1.546 57.400 55.803 0.085 0.000 0.867 168 Q CB -0.101 28.667 28.738 0.051 0.000 0.911 168 Q HN 0.195 nan 8.270 nan 0.000 0.417 169 V N 0.409 120.375 119.914 0.087 0.000 2.591 169 V HA -0.158 3.961 4.120 -0.002 0.000 0.249 169 V C 1.956 178.141 176.094 0.153 0.000 1.053 169 V CA 1.007 63.359 62.300 0.087 0.000 1.068 169 V CB -0.218 31.629 31.823 0.040 0.000 0.689 169 V HN 0.362 nan 8.190 nan 0.000 0.462 170 L N -1.145 120.190 121.223 0.186 0.000 2.056 170 L HA -0.215 4.124 4.340 -0.002 0.000 0.207 170 L C 2.617 179.660 176.870 0.288 0.000 1.078 170 L CA 1.609 56.623 54.840 0.290 0.000 0.749 170 L CB -0.843 41.383 42.059 0.279 0.000 0.901 170 L HN 0.390 nan 8.230 nan 0.000 0.433 171 C N -1.123 118.310 119.300 0.223 0.000 2.425 171 C HA -0.221 4.237 4.460 -0.002 0.000 0.277 171 C C 2.762 177.854 174.990 0.170 0.000 1.280 171 C CA 0.491 59.625 59.018 0.192 0.000 1.744 171 C CB -0.780 27.058 27.740 0.164 0.000 1.989 171 C HN 0.521 nan 8.230 nan 0.000 0.491 172 Y N 0.464 120.798 120.300 0.056 0.000 2.114 172 Y HA -0.270 4.279 4.550 -0.002 0.000 0.284 172 Y C 2.609 178.512 175.900 0.005 0.000 1.143 172 Y CA 2.118 60.230 58.100 0.021 0.000 1.135 172 Y CB -0.660 37.773 38.460 -0.044 0.000 0.980 172 Y HN 0.315 nan 8.280 nan 0.000 0.499 173 C N -0.570 118.787 119.300 0.097 0.000 2.435 173 C HA -0.135 4.324 4.460 -0.002 0.000 0.279 173 C C 1.894 176.591 174.990 -0.488 0.000 1.321 173 C CA 1.196 60.062 59.018 -0.252 0.000 1.752 173 C CB -1.439 25.953 27.740 -0.580 0.000 1.959 173 C HN 0.689 nan 8.230 nan 0.000 0.500 174 Y N -0.396 119.924 120.300 0.034 0.000 2.557 174 Y HA 0.226 4.775 4.550 -0.002 0.000 0.247 174 Y C 0.844 176.689 175.900 -0.090 0.000 1.164 174 Y CA -0.408 57.679 58.100 -0.022 0.000 1.218 174 Y CB -0.150 38.324 38.460 0.024 0.000 1.210 174 Y HN 0.276 nan 8.280 nan 0.000 0.529 175 E N 0.914 121.107 120.200 -0.013 0.000 2.604 175 E HA -0.003 4.346 4.350 -0.002 0.000 0.267 175 E C 1.388 177.862 176.600 -0.210 0.000 0.970 175 E CA 1.313 57.663 56.400 -0.083 0.000 0.956 175 E CB 0.202 29.865 29.700 -0.063 0.000 0.939 175 E HN 0.643 nan 8.360 nan 0.000 0.465 176 G N 3.920 112.619 108.800 -0.169 0.000 2.196 176 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.268 176 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.268 176 G C 0.261 175.057 174.900 -0.174 0.000 0.975 176 G CA 0.718 45.706 45.100 -0.186 0.000 0.648 176 G HN 0.663 nan 8.290 nan 0.000 0.538 177 N N -0.080 118.540 118.700 -0.133 0.000 2.752 177 N HA 0.379 5.118 4.740 -0.002 0.000 0.260 177 N C 1.414 176.879 175.510 -0.074 0.000 1.562 177 N CA -0.426 52.563 53.050 -0.101 0.000 0.788 177 N CB 0.058 38.523 38.487 -0.037 0.000 1.192 177 N HN 0.120 nan 8.380 nan 0.000 0.503 178 L N 0.445 121.579 121.223 -0.147 0.000 2.079 178 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 178 L C 1.995 178.839 176.870 -0.043 0.000 1.081 178 L CA 0.901 55.652 54.840 -0.149 0.000 0.752 178 L CB -0.265 41.594 42.059 -0.333 0.000 0.896 178 L HN 0.402 nan 8.230 nan 0.000 0.433 179 L N 0.193 121.381 121.223 -0.058 0.000 2.187 179 L HA -0.178 4.161 4.340 -0.002 0.000 0.213 179 L C 2.386 179.213 176.870 -0.071 0.000 1.100 179 L CA 1.954 56.770 54.840 -0.040 0.000 0.765 179 L CB -0.478 41.552 42.059 -0.049 0.000 0.904 179 L HN 0.144 nan 8.230 nan 0.000 0.437 180 A N -1.387 121.369 122.820 -0.107 0.000 1.984 180 A HA 0.031 4.350 4.320 -0.002 0.000 0.214 180 A C 2.047 179.303 177.584 -0.547 0.000 1.173 180 A CA 0.907 52.808 52.037 -0.226 0.000 0.673 180 A CB -0.618 18.337 19.000 -0.076 0.000 0.830 180 A HN 0.398 nan 8.150 nan 0.000 0.453 181 L N 0.043 121.038 121.223 -0.381 0.000 2.093 181 L HA -0.003 4.336 4.340 -0.002 0.000 0.208 181 L C 2.591 179.382 176.870 -0.132 0.000 1.085 181 L CA 2.029 56.680 54.840 -0.315 0.000 0.755 181 L CB -0.862 41.235 42.059 0.064 0.000 0.904 181 L HN 0.337 nan 8.230 nan 0.000 0.435 182 A N -1.224 121.585 122.820 -0.017 0.000 1.902 182 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 182 A C 2.165 179.718 177.584 -0.052 0.000 1.181 182 A CA 1.697 53.745 52.037 0.019 0.000 0.623 182 A CB -0.506 18.541 19.000 0.077 0.000 0.818 182 A HN 0.637 nan 8.150 nan 0.000 0.443 183 Q N -0.750 118.994 119.800 -0.094 0.000 2.230 183 Q HA -0.003 4.336 4.340 -0.002 0.000 0.202 183 Q C 2.354 178.289 176.000 -0.108 0.000 0.963 183 Q CA 0.857 56.606 55.803 -0.088 0.000 0.866 183 Q CB -0.347 28.340 28.738 -0.085 0.000 0.931 183 Q HN 0.686 nan 8.270 nan 0.000 0.452 184 A N 1.116 123.817 122.820 -0.198 0.000 1.917 184 A HA -0.197 4.122 4.320 -0.002 0.000 0.219 184 A C 2.020 179.582 177.584 -0.037 0.000 1.182 184 A CA 1.293 53.232 52.037 -0.164 0.000 0.633 184 A CB -0.571 18.223 19.000 -0.344 0.000 0.819 184 A HN 0.279 nan 8.150 nan 0.000 0.448 185 L N -1.569 119.633 121.223 -0.034 0.000 2.049 185 L HA -0.103 4.235 4.340 -0.002 0.000 0.203 185 L C 2.544 179.413 176.870 -0.000 0.000 1.074 185 L CA 1.264 56.105 54.840 0.001 0.000 0.749 185 L CB -0.751 41.300 42.059 -0.014 0.000 0.907 185 L HN 0.417 nan 8.230 nan 0.000 0.439 186 E N 0.277 120.464 120.200 -0.021 0.000 2.113 186 E HA -0.359 3.990 4.350 -0.002 0.000 0.210 186 E C 2.353 178.941 176.600 -0.021 0.000 1.040 186 E CA 1.901 58.288 56.400 -0.022 0.000 0.847 186 E CB -0.147 29.535 29.700 -0.031 0.000 0.755 186 E HN 0.247 nan 8.360 nan 0.000 0.459 187 R N 0.281 120.765 120.500 -0.026 0.000 2.105 187 R HA -0.148 4.191 4.340 -0.002 0.000 0.239 187 R C 2.436 178.718 176.300 -0.029 0.000 1.135 187 R CA 1.058 57.138 56.100 -0.033 0.000 0.967 187 R CB -0.149 30.135 30.300 -0.027 0.000 0.861 187 R HN 0.204 nan 8.270 nan 0.000 0.442 188 L N 0.132 121.372 121.223 0.029 0.000 2.179 188 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 188 L C 2.555 179.499 176.870 0.124 0.000 1.096 188 L CA 1.243 56.150 54.840 0.111 0.000 0.779 188 L CB -0.211 41.965 42.059 0.196 0.000 0.922 188 L HN 0.282 nan 8.230 nan 0.000 0.443 189 S N -0.327 115.414 115.700 0.070 0.000 2.414 189 S HA -0.077 4.392 4.470 -0.002 0.000 0.227 189 S C 1.931 176.542 174.600 0.019 0.000 1.022 189 S CA 0.516 58.755 58.200 0.066 0.000 0.958 189 S CB -0.458 62.765 63.200 0.039 0.000 0.797 189 S HN 0.340 nan 8.310 nan 0.000 0.493 190 L N 0.561 121.767 121.223 -0.028 0.000 2.141 190 L HA 0.035 4.374 4.340 -0.002 0.000 0.209 190 L C 2.631 179.414 176.870 -0.146 0.000 1.094 190 L CA 0.925 55.725 54.840 -0.068 0.000 0.763 190 L CB -0.542 41.474 42.059 -0.072 0.000 0.908 190 L HN 0.362 nan 8.230 nan 0.000 0.437 191 L N -1.514 119.573 121.223 -0.226 0.000 2.044 191 L HA -0.112 4.227 4.340 -0.002 0.000 0.205 191 L C 0.299 176.747 176.870 -0.704 0.000 1.075 191 L CA 1.127 55.620 54.840 -0.579 0.000 0.747 191 L CB 0.024 41.560 42.059 -0.872 0.000 0.903 191 L HN 0.314 nan 8.230 nan 0.000 0.435 192 W N -0.788 120.512 121.300 0.000 0.000 2.587 192 W HA 0.291 4.950 4.660 -0.002 0.000 0.324 192 W C -2.061 174.456 176.519 -0.003 0.000 1.008 192 W CA -1.492 55.853 57.345 -0.000 0.000 1.265 192 W CB 0.581 30.042 29.460 0.001 0.000 1.328 192 W HN -0.126 nan 8.180 nan 0.000 0.432 193 P HA -0.134 nan 4.420 nan 0.000 0.223 193 P C 0.984 178.348 177.300 0.106 0.000 1.151 193 P CA 1.450 64.613 63.100 0.105 0.000 0.787 193 P CB 0.620 32.361 31.700 0.069 0.000 0.788 194 D N -0.286 120.197 120.400 0.138 0.000 2.204 194 D HA -0.187 4.452 4.640 -0.002 0.000 0.189 194 D C 1.818 178.154 176.300 0.060 0.000 1.006 194 D CA 2.617 56.666 54.000 0.082 0.000 0.855 194 D CB -0.935 39.898 40.800 0.056 0.000 0.946 194 D HN 0.250 nan 8.370 nan 0.000 0.448 195 G N -0.514 108.339 108.800 0.087 0.000 2.194 195 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.236 195 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.236 195 G C 0.046 174.962 174.900 0.026 0.000 0.987 195 G CA 0.341 45.477 45.100 0.060 0.000 0.635 195 G HN 0.569 nan 8.290 nan 0.000 0.520 196 K N 0.985 121.378 120.400 -0.011 0.000 2.262 196 K HA 0.650 4.969 4.320 -0.002 0.000 0.282 196 K C 0.010 176.529 176.600 -0.135 0.000 1.066 196 K CA -0.785 55.461 56.287 -0.068 0.000 0.901 196 K CB 0.957 33.405 32.500 -0.087 0.000 1.089 196 K HN 0.208 nan 8.250 nan 0.000 0.476 197 L N 4.468 125.635 121.223 -0.094 0.000 2.589 197 L HA 0.118 4.456 4.340 -0.002 0.000 0.244 197 L C 0.689 177.485 176.870 -0.123 0.000 1.159 197 L CA -0.820 53.953 54.840 -0.112 0.000 1.074 197 L CB 0.480 42.537 42.059 -0.003 0.000 1.391 197 L HN 0.852 nan 8.230 nan 0.000 0.423 198 T N -2.021 112.415 114.554 -0.196 0.000 2.788 198 T HA -0.027 4.322 4.350 -0.002 0.000 0.333 198 T C 1.194 175.828 174.700 -0.110 0.000 1.090 198 T CA -0.276 61.735 62.100 -0.149 0.000 1.094 198 T CB 1.190 69.949 68.868 -0.182 0.000 0.999 198 T HN 0.317 nan 8.240 nan 0.000 0.549 199 L N 3.060 124.242 121.223 -0.068 0.000 1.955 199 L HA 0.097 4.436 4.340 -0.002 0.000 0.213 199 L C -0.494 176.352 176.870 -0.040 0.000 1.072 199 L CA 1.994 56.811 54.840 -0.038 0.000 0.755 199 L CB -1.531 40.511 42.059 -0.028 0.000 0.888 199 L HN 0.662 nan 8.230 nan 0.000 0.432 200 P HA -0.194 nan 4.420 nan 0.000 0.219 200 P C 1.507 178.793 177.300 -0.024 0.000 1.146 200 P CA 1.605 64.687 63.100 -0.031 0.000 0.808 200 P CB -0.150 31.527 31.700 -0.038 0.000 0.779 201 R N -0.386 120.045 120.500 -0.115 0.000 2.070 201 R HA -0.055 4.284 4.340 -0.002 0.000 0.233 201 R C 2.421 178.771 176.300 0.083 0.000 1.137 201 R CA 1.189 57.173 56.100 -0.192 0.000 0.945 201 R CB -1.109 28.703 30.300 -0.814 0.000 0.845 201 R HN 0.022 nan 8.270 nan 0.000 0.430 202 V N 0.923 120.861 119.914 0.039 0.000 2.427 202 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 202 V C 2.017 178.200 176.094 0.148 0.000 1.051 202 V CA 1.777 64.171 62.300 0.155 0.000 1.048 202 V CB -0.334 31.553 31.823 0.106 0.000 0.666 202 V HN 0.359 nan 8.190 nan 0.000 0.456 203 E N -0.213 120.041 120.200 0.089 0.000 2.086 203 E HA -0.339 4.010 4.350 -0.002 0.000 0.205 203 E C 2.209 178.867 176.600 0.097 0.000 1.027 203 E CA 2.141 58.584 56.400 0.072 0.000 0.830 203 E CB -0.152 29.570 29.700 0.035 0.000 0.751 203 E HN 0.668 nan 8.360 nan 0.000 0.456 204 Q N -1.360 118.515 119.800 0.125 0.000 2.436 204 Q HA 0.010 4.349 4.340 -0.002 0.000 0.209 204 Q C 0.914 176.987 176.000 0.121 0.000 0.965 204 Q CA 0.803 56.678 55.803 0.120 0.000 0.910 204 Q CB 0.379 29.203 28.738 0.143 0.000 0.980 204 Q HN 0.226 nan 8.270 nan 0.000 0.491 205 A N -0.070 122.841 122.820 0.152 0.000 2.574 205 A HA 0.331 4.650 4.320 -0.002 0.000 0.283 205 A C -0.067 177.605 177.584 0.147 0.000 1.270 205 A CA -0.227 51.888 52.037 0.129 0.000 0.945 205 A CB 0.763 19.846 19.000 0.140 0.000 1.127 205 A HN 0.077 nan 8.150 nan 0.000 0.522 206 V N 1.266 121.267 119.914 0.146 0.000 2.769 206 V HA 0.435 4.554 4.120 -0.002 0.000 0.312 206 V C -0.518 175.645 176.094 0.115 0.000 1.058 206 V CA -0.625 61.781 62.300 0.177 0.000 0.952 206 V CB 2.053 33.973 31.823 0.161 0.000 1.019 206 V HN 0.820 nan 8.190 nan 0.000 0.445 207 N N 0.574 119.347 118.700 0.120 0.000 2.240 207 N HA 0.444 5.183 4.740 -0.002 0.000 0.302 207 N C -1.444 174.020 175.510 -0.076 0.000 1.106 207 N CA -0.878 52.201 53.050 0.048 0.000 0.778 207 N CB 1.880 40.416 38.487 0.082 0.000 1.431 207 N HN 0.481 nan 8.380 nan 0.000 0.479 208 D N 0.932 121.310 120.400 -0.036 0.000 2.336 208 D HA 0.419 5.058 4.640 -0.002 0.000 0.249 208 D C -0.942 175.316 176.300 -0.069 0.000 1.213 208 D CA -0.320 53.655 54.000 -0.043 0.000 0.870 208 D CB 0.546 41.413 40.800 0.111 0.000 1.076 208 D HN 0.715 nan 8.370 nan 0.000 0.483 209 A N 3.474 126.206 122.820 -0.148 0.000 3.453 209 A HA 0.618 4.936 4.320 -0.002 0.000 0.262 209 A C -0.003 177.523 177.584 -0.097 0.000 1.026 209 A CA -0.327 51.669 52.037 -0.067 0.000 0.938 209 A CB 0.106 19.139 19.000 0.055 0.000 1.246 209 A HN 0.610 nan 8.150 nan 0.000 0.546 210 A N 0.386 123.080 122.820 -0.210 0.000 2.322 210 A HA 0.632 4.951 4.320 -0.002 0.000 0.269 210 A C -0.227 177.056 177.584 -0.501 0.000 1.094 210 A CA -0.162 51.629 52.037 -0.410 0.000 0.807 210 A CB 0.150 18.797 19.000 -0.588 0.000 1.047 210 A HN 1.009 nan 8.150 nan 0.000 0.487 211 H N 0.389 119.030 119.070 -0.716 0.000 2.589 211 H HA 0.639 5.194 4.556 -0.002 0.000 0.335 211 H C -1.425 173.385 175.328 -0.864 0.000 1.019 211 H CA -0.507 55.192 56.048 -0.581 0.000 1.213 211 H CB 0.520 30.095 29.762 -0.313 0.000 1.472 211 H HN 0.466 nan 8.280 nan 0.000 0.508 212 F N 1.733 121.332 119.950 -0.586 0.000 2.575 212 F HA 0.429 4.955 4.527 -0.002 0.000 0.330 212 F C 0.751 176.219 175.800 -0.553 0.000 1.056 212 F CA -0.783 56.822 58.000 -0.658 0.000 0.964 212 F CB 2.027 40.772 39.000 -0.425 0.000 1.258 212 F HN 0.539 nan 8.300 nan 0.000 0.484 213 T N -2.316 112.230 114.554 -0.013 0.000 2.948 213 T HA 0.410 4.759 4.350 -0.002 0.000 0.285 213 T C -2.338 172.456 174.700 0.156 0.000 1.019 213 T CA -2.280 59.896 62.100 0.127 0.000 1.013 213 T CB 1.927 70.996 68.868 0.335 0.000 1.117 213 T HN 0.224 nan 8.240 nan 0.000 0.533 214 P HA 0.067 nan 4.420 nan 0.000 0.220 214 P C 1.098 178.447 177.300 0.081 0.000 1.148 214 P CA 0.934 64.005 63.100 -0.049 0.000 0.803 214 P CB -0.190 31.354 31.700 -0.259 0.000 0.782 215 F N -1.082 118.995 119.950 0.211 0.000 2.102 215 F HA -0.220 4.306 4.527 -0.002 0.000 0.298 215 F C 2.674 178.533 175.800 0.098 0.000 1.105 215 F CA 1.120 59.186 58.000 0.110 0.000 1.239 215 F CB -1.100 37.908 39.000 0.013 0.000 0.991 215 F HN 0.110 nan 8.300 nan 0.000 0.474 216 H N -1.835 117.404 119.070 0.282 0.000 2.394 216 H HA -0.279 4.276 4.556 -0.001 0.000 0.297 216 H C 2.002 177.414 175.328 0.139 0.000 1.113 216 H CA 1.920 58.080 56.048 0.185 0.000 1.277 216 H CB -0.623 29.276 29.762 0.228 0.000 1.370 216 H HN 0.474 nan 8.280 nan 0.000 0.506 217 W N 2.177 123.523 121.300 0.077 0.000 2.408 217 W HA -0.187 4.473 4.660 -0.000 0.000 0.311 217 W C 2.675 179.197 176.519 0.005 0.000 1.190 217 W CA 2.089 59.428 57.345 -0.011 0.000 1.321 217 W CB -0.732 28.716 29.460 -0.019 0.000 1.143 217 W HN 0.008 nan 8.180 nan 0.000 0.501 218 V N -0.122 119.783 119.914 -0.016 0.000 2.332 218 V HA -0.298 3.820 4.120 -0.002 0.000 0.248 218 V C 1.909 177.903 176.094 -0.166 0.000 1.055 218 V CA 2.625 64.783 62.300 -0.238 0.000 1.038 218 V CB -1.264 30.526 31.823 -0.054 0.000 0.651 218 V HN 0.052 nan 8.190 nan 0.000 0.450 219 D N 1.655 122.022 120.400 -0.055 0.000 2.106 219 D HA -0.147 4.492 4.640 -0.002 0.000 0.191 219 D C 2.361 178.608 176.300 -0.088 0.000 0.997 219 D CA 2.350 56.308 54.000 -0.070 0.000 0.834 219 D CB -0.735 40.029 40.800 -0.060 0.000 0.956 219 D HN 0.623 nan 8.370 nan 0.000 0.448 220 A N 0.482 123.255 122.820 -0.078 0.000 1.940 220 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 220 A C 2.381 179.888 177.584 -0.128 0.000 1.176 220 A CA 1.092 53.083 52.037 -0.077 0.000 0.631 220 A CB -0.754 18.221 19.000 -0.041 0.000 0.814 220 A HN 0.216 nan 8.150 nan 0.000 0.446 221 L N -0.797 120.282 121.223 -0.240 0.000 1.961 221 L HA -0.188 4.150 4.340 -0.002 0.000 0.210 221 L C 2.568 179.344 176.870 -0.157 0.000 1.072 221 L CA 1.339 56.026 54.840 -0.256 0.000 0.749 221 L CB -0.863 40.925 42.059 -0.452 0.000 0.889 221 L HN 0.355 nan 8.230 nan 0.000 0.432 222 L N -0.635 120.499 121.223 -0.149 0.000 2.085 222 L HA -0.310 4.029 4.340 -0.002 0.000 0.218 222 L C 2.280 179.111 176.870 -0.064 0.000 1.080 222 L CA 1.700 56.485 54.840 -0.093 0.000 0.776 222 L CB -0.418 41.591 42.059 -0.084 0.000 0.891 222 L HN 0.418 nan 8.230 nan 0.000 0.437 223 M N -0.858 118.704 119.600 -0.063 0.000 2.530 223 M HA 0.165 4.644 4.480 -0.002 0.000 0.231 223 M C 1.273 177.552 176.300 -0.035 0.000 1.180 223 M CA 0.493 55.768 55.300 -0.041 0.000 0.985 223 M CB 0.267 32.846 32.600 -0.035 0.000 1.623 223 M HN 0.365 nan 8.290 nan 0.000 0.475 224 G N 1.776 110.549 108.800 -0.045 0.000 2.244 224 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.274 224 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.274 224 G C -0.097 174.785 174.900 -0.030 0.000 1.002 224 G CA 0.419 45.498 45.100 -0.035 0.000 0.740 224 G HN 0.551 nan 8.290 nan 0.000 0.516 225 K N 0.942 121.325 120.400 -0.027 0.000 2.220 225 K HA 0.388 4.707 4.320 -0.002 0.000 0.283 225 K C 1.594 178.190 176.600 -0.005 0.000 1.098 225 K CA 0.366 56.645 56.287 -0.013 0.000 0.928 225 K CB 0.958 33.456 32.500 -0.003 0.000 1.214 225 K HN 0.335 nan 8.250 nan 0.000 0.442 226 S N 3.141 118.839 115.700 -0.002 0.000 2.362 226 S HA -0.167 4.302 4.470 -0.002 0.000 0.221 226 S C 1.957 176.583 174.600 0.043 0.000 1.032 226 S CA 0.637 58.846 58.200 0.016 0.000 0.973 226 S CB -0.015 63.187 63.200 0.004 0.000 0.849 226 S HN 0.618 nan 8.310 nan 0.000 0.465 227 K N 1.371 121.793 120.400 0.036 0.000 2.074 227 K HA -0.193 4.126 4.320 -0.002 0.000 0.209 227 K C 2.566 179.218 176.600 0.086 0.000 1.048 227 K CA 1.539 57.859 56.287 0.056 0.000 0.926 227 K CB -0.303 32.219 32.500 0.036 0.000 0.713 227 K HN 0.475 nan 8.250 nan 0.000 0.444 228 R N 0.351 120.891 120.500 0.067 0.000 2.094 228 R HA -0.202 4.137 4.340 -0.002 0.000 0.239 228 R C 2.121 178.452 176.300 0.052 0.000 1.137 228 R CA 1.780 57.916 56.100 0.059 0.000 0.943 228 R CB -0.537 29.780 30.300 0.030 0.000 0.850 228 R HN 0.293 nan 8.270 nan 0.000 0.433 229 A N 1.339 124.201 122.820 0.071 0.000 1.859 229 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 229 A C 2.279 179.973 177.584 0.184 0.000 1.209 229 A CA 1.905 54.040 52.037 0.162 0.000 0.639 229 A CB -1.012 18.078 19.000 0.151 0.000 0.835 229 A HN 0.423 nan 8.150 nan 0.000 0.450 230 L N -1.423 119.895 121.223 0.158 0.000 2.189 230 L HA -0.258 4.081 4.340 -0.002 0.000 0.214 230 L C 2.602 179.535 176.870 0.105 0.000 1.097 230 L CA 1.927 56.849 54.840 0.137 0.000 0.764 230 L CB -0.722 41.407 42.059 0.118 0.000 0.900 230 L HN 0.714 nan 8.230 nan 0.000 0.436 231 H N 0.274 119.342 119.070 -0.003 0.000 2.333 231 H HA -0.066 4.489 4.556 -0.002 0.000 0.302 231 H C 2.202 177.465 175.328 -0.107 0.000 1.075 231 H CA 1.409 57.445 56.048 -0.021 0.000 1.348 231 H CB 0.101 29.860 29.762 -0.005 0.000 1.393 231 H HN 0.123 nan 8.280 nan 0.000 0.509 232 I N 0.195 120.619 120.570 -0.244 0.000 2.163 232 I HA -0.288 3.881 4.170 -0.002 0.000 0.243 232 I C 2.323 178.292 176.117 -0.248 0.000 1.085 232 I CA 1.149 62.154 61.300 -0.491 0.000 1.347 232 I CB -0.484 37.198 38.000 -0.529 0.000 1.044 232 I HN 0.319 nan 8.210 nan 0.000 0.408 233 L N 0.400 121.513 121.223 -0.184 0.000 1.990 233 L HA -0.306 4.032 4.340 -0.002 0.000 0.213 233 L C 2.761 179.477 176.870 -0.257 0.000 1.072 233 L CA 1.960 56.684 54.840 -0.193 0.000 0.755 233 L CB -0.780 41.243 42.059 -0.061 0.000 0.889 233 L HN 0.452 nan 8.230 nan 0.000 0.432 234 Q N -0.725 118.947 119.800 -0.214 0.000 2.226 234 Q HA -0.236 4.102 4.340 -0.002 0.000 0.204 234 Q C 2.044 177.865 176.000 -0.298 0.000 0.975 234 Q CA 1.294 56.941 55.803 -0.259 0.000 0.866 234 Q CB 0.184 28.833 28.738 -0.149 0.000 0.915 234 Q HN 0.522 nan 8.270 nan 0.000 0.440 235 Q N 0.019 119.661 119.800 -0.264 0.000 2.204 235 Q HA 0.048 4.386 4.340 -0.002 0.000 0.198 235 Q C 2.237 178.110 176.000 -0.211 0.000 0.946 235 Q CA 0.429 56.103 55.803 -0.216 0.000 0.859 235 Q CB -0.000 28.659 28.738 -0.131 0.000 0.946 235 Q HN 0.423 nan 8.270 nan 0.000 0.474 236 L N 0.294 121.396 121.223 -0.201 0.000 2.127 236 L HA -0.190 4.149 4.340 -0.002 0.000 0.211 236 L C 2.632 179.336 176.870 -0.276 0.000 1.089 236 L CA 1.084 55.820 54.840 -0.174 0.000 0.757 236 L CB -0.234 41.772 42.059 -0.089 0.000 0.899 236 L HN 0.183 nan 8.230 nan 0.000 0.434 237 R N 0.034 120.147 120.500 -0.645 0.000 2.070 237 R HA -0.124 4.215 4.340 -0.002 0.000 0.232 237 R C 2.212 178.248 176.300 -0.441 0.000 1.138 237 R CA 1.285 56.832 56.100 -0.922 0.000 0.936 237 R CB -0.238 29.300 30.300 -1.269 0.000 0.839 237 R HN 0.288 nan 8.270 nan 0.000 0.429 238 L N 0.369 121.386 121.223 -0.343 0.000 2.353 238 L HA -0.115 4.224 4.340 -0.002 0.000 0.220 238 L C 1.562 178.343 176.870 -0.148 0.000 1.133 238 L CA 1.141 55.850 54.840 -0.218 0.000 0.798 238 L CB -0.380 41.572 42.059 -0.178 0.000 0.922 238 L HN 0.301 nan 8.230 nan 0.000 0.445 239 E N 0.277 120.390 120.200 -0.145 0.000 2.481 239 E HA 0.054 4.402 4.350 -0.002 0.000 0.195 239 E C 0.971 177.538 176.600 -0.055 0.000 1.047 239 E CA 0.313 56.663 56.400 -0.083 0.000 0.867 239 E CB 0.190 29.836 29.700 -0.089 0.000 0.858 239 E HN 0.496 nan 8.360 nan 0.000 0.513 240 G N 1.878 110.636 108.800 -0.071 0.000 2.353 240 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.294 240 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.294 240 G C -0.071 174.857 174.900 0.047 0.000 1.077 240 G CA 0.357 45.452 45.100 -0.009 0.000 1.098 240 G HN 0.164 nan 8.290 nan 0.000 0.511 241 S N 0.412 116.167 115.700 0.091 0.000 2.548 241 S HA 0.347 4.816 4.470 -0.002 0.000 0.277 241 S C 0.723 175.400 174.600 0.127 0.000 1.315 241 S CA -0.598 57.657 58.200 0.092 0.000 1.050 241 S CB 0.667 63.911 63.200 0.074 0.000 0.918 241 S HN 0.424 nan 8.310 nan 0.000 0.497 242 E N 4.047 124.270 120.200 0.037 0.000 2.415 242 E HA 0.033 4.381 4.350 -0.002 0.000 0.260 242 E C -1.741 174.805 176.600 -0.089 0.000 1.016 242 E CA -1.400 54.999 56.400 -0.001 0.000 0.924 242 E CB 0.379 30.070 29.700 -0.015 0.000 0.961 242 E HN 0.381 nan 8.360 nan 0.000 0.459 243 P HA -0.094 nan 4.420 nan 0.000 0.223 243 P C 1.342 178.458 177.300 -0.307 0.000 1.151 243 P CA 0.392 63.214 63.100 -0.465 0.000 0.787 243 P CB 0.265 31.528 31.700 -0.728 0.000 0.788 244 V N -0.112 119.692 119.914 -0.182 0.000 2.392 244 V HA -0.253 3.866 4.120 -0.002 0.000 0.249 244 V C 2.279 178.311 176.094 -0.103 0.000 1.059 244 V CA 1.668 63.895 62.300 -0.121 0.000 1.051 244 V CB -1.142 30.637 31.823 -0.073 0.000 0.658 244 V HN 0.095 nan 8.190 nan 0.000 0.455 245 I N -0.561 119.947 120.570 -0.104 0.000 2.286 245 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 245 I C 2.325 178.383 176.117 -0.098 0.000 1.115 245 I CA 1.388 62.635 61.300 -0.088 0.000 1.392 245 I CB -0.303 37.642 38.000 -0.092 0.000 1.065 245 I HN 0.260 nan 8.210 nan 0.000 0.418 246 L N 0.156 121.287 121.223 -0.154 0.000 2.017 246 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 246 L C 2.598 179.476 176.870 0.013 0.000 1.073 246 L CA 1.468 56.229 54.840 -0.133 0.000 0.745 246 L CB -0.757 41.050 42.059 -0.419 0.000 0.894 246 L HN 0.285 nan 8.230 nan 0.000 0.432 247 L N -0.530 120.659 121.223 -0.057 0.000 2.013 247 L HA -0.237 4.102 4.340 -0.002 0.000 0.212 247 L C 2.987 179.877 176.870 0.033 0.000 1.073 247 L CA 1.346 56.188 54.840 0.003 0.000 0.753 247 L CB -0.734 41.295 42.059 -0.050 0.000 0.890 247 L HN 0.314 nan 8.230 nan 0.000 0.432 248 R N -0.075 120.430 120.500 0.008 0.000 2.092 248 R HA -0.089 4.250 4.340 -0.002 0.000 0.231 248 R C 2.312 178.644 176.300 0.053 0.000 1.119 248 R CA 1.884 57.998 56.100 0.024 0.000 0.970 248 R CB -1.102 29.205 30.300 0.012 0.000 0.864 248 R HN 0.548 nan 8.270 nan 0.000 0.440 249 T N 0.156 114.744 114.554 0.056 0.000 2.896 249 T HA -0.073 4.275 4.350 -0.002 0.000 0.263 249 T C 1.972 176.744 174.700 0.119 0.000 1.050 249 T CA 0.583 62.738 62.100 0.091 0.000 1.140 249 T CB -0.371 68.501 68.868 0.006 0.000 0.877 249 T HN 0.074 nan 8.240 nan 0.000 0.457 250 L N 1.485 122.798 121.223 0.150 0.000 2.079 250 L HA -0.089 4.250 4.340 -0.002 0.000 0.210 250 L C 2.706 179.594 176.870 0.029 0.000 1.081 250 L CA 1.951 56.830 54.840 0.066 0.000 0.752 250 L CB -0.851 41.270 42.059 0.105 0.000 0.896 250 L HN 0.407 nan 8.230 nan 0.000 0.433 251 Q N -0.740 119.090 119.800 0.049 0.000 2.049 251 Q HA -0.226 4.113 4.340 -0.002 0.000 0.198 251 Q C 2.377 178.398 176.000 0.035 0.000 0.971 251 Q CA 1.386 57.207 55.803 0.031 0.000 0.833 251 Q CB -0.184 28.572 28.738 0.029 0.000 0.896 251 Q HN 0.474 nan 8.270 nan 0.000 0.434 252 R N -0.065 120.469 120.500 0.057 0.000 2.119 252 R HA -0.177 4.161 4.340 -0.002 0.000 0.246 252 R C 2.191 178.521 176.300 0.049 0.000 1.146 252 R CA 1.808 57.947 56.100 0.066 0.000 0.962 252 R CB -0.021 30.340 30.300 0.101 0.000 0.863 252 R HN 0.373 nan 8.270 nan 0.000 0.442 253 E N 0.156 120.379 120.200 0.039 0.000 2.086 253 E HA -0.109 4.240 4.350 -0.002 0.000 0.190 253 E C 1.958 178.553 176.600 -0.009 0.000 0.975 253 E CA 0.556 56.964 56.400 0.014 0.000 0.813 253 E CB -0.167 29.533 29.700 -0.000 0.000 0.768 253 E HN 0.184 nan 8.360 nan 0.000 0.457 254 L N 0.808 122.021 121.223 -0.017 0.000 2.156 254 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 254 L C 2.113 178.974 176.870 -0.015 0.000 1.095 254 L CA 1.079 55.903 54.840 -0.026 0.000 0.770 254 L CB -0.170 41.870 42.059 -0.031 0.000 0.914 254 L HN 0.040 nan 8.230 nan 0.000 0.439 255 L N -1.276 119.944 121.223 -0.004 0.000 2.109 255 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 255 L C 2.455 179.319 176.870 -0.010 0.000 1.086 255 L CA 1.017 55.857 54.840 -0.001 0.000 0.760 255 L CB -0.520 41.546 42.059 0.011 0.000 0.910 255 L HN 0.361 nan 8.230 nan 0.000 0.437 256 L N -0.006 121.209 121.223 -0.014 0.000 2.046 256 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 256 L C 2.428 179.260 176.870 -0.064 0.000 1.077 256 L CA 1.548 56.357 54.840 -0.052 0.000 0.747 256 L CB -0.267 41.768 42.059 -0.040 0.000 0.896 256 L HN 0.095 nan 8.230 nan 0.000 0.432 257 L N -1.576 119.628 121.223 -0.031 0.000 1.989 257 L HA -0.268 4.071 4.340 -0.002 0.000 0.211 257 L C 2.511 179.367 176.870 -0.024 0.000 1.071 257 L CA 1.522 56.349 54.840 -0.020 0.000 0.749 257 L CB -0.753 41.297 42.059 -0.015 0.000 0.890 257 L HN 0.147 nan 8.230 nan 0.000 0.431 258 V N 0.313 120.215 119.914 -0.020 0.000 2.250 258 V HA -0.359 3.760 4.120 -0.002 0.000 0.250 258 V C 2.267 178.352 176.094 -0.015 0.000 1.060 258 V CA 2.422 64.714 62.300 -0.014 0.000 1.030 258 V CB -0.702 31.116 31.823 -0.009 0.000 0.643 258 V HN 0.523 nan 8.190 nan 0.000 0.445 259 N N -0.509 118.176 118.700 -0.026 0.000 2.270 259 N HA -0.060 4.679 4.740 -0.002 0.000 0.181 259 N C 1.614 177.102 175.510 -0.037 0.000 1.016 259 N CA 1.180 54.218 53.050 -0.020 0.000 0.870 259 N CB -0.172 38.310 38.487 -0.008 0.000 0.979 259 N HN 0.452 nan 8.380 nan 0.000 0.431 260 L N -0.013 121.161 121.223 -0.082 0.000 2.023 260 L HA -0.103 4.236 4.340 -0.002 0.000 0.205 260 L C 2.313 179.162 176.870 -0.034 0.000 1.073 260 L CA 1.028 55.820 54.840 -0.079 0.000 0.745 260 L CB -0.511 41.499 42.059 -0.083 0.000 0.900 260 L HN 0.120 nan 8.230 nan 0.000 0.435 261 K N 0.433 120.820 120.400 -0.021 0.000 2.107 261 K HA -0.229 4.090 4.320 -0.002 0.000 0.211 261 K C 2.160 178.764 176.600 0.007 0.000 1.049 261 K CA 1.612 57.895 56.287 -0.008 0.000 0.927 261 K CB -0.089 32.408 32.500 -0.004 0.000 0.714 261 K HN 0.114 nan 8.250 nan 0.000 0.452 262 R N -0.061 120.448 120.500 0.016 0.000 2.082 262 R HA -0.136 4.203 4.340 -0.002 0.000 0.228 262 R C 2.489 178.836 176.300 0.079 0.000 1.140 262 R CA 2.173 58.298 56.100 0.042 0.000 0.920 262 R CB -0.519 29.801 30.300 0.033 0.000 0.828 262 R HN 0.386 nan 8.270 nan 0.000 0.430 263 Q N 0.549 120.386 119.800 0.061 0.000 2.308 263 Q HA -0.136 4.203 4.340 -0.002 0.000 0.209 263 Q C 1.966 178.022 176.000 0.095 0.000 0.985 263 Q CA 1.651 57.504 55.803 0.085 0.000 0.881 263 Q CB -0.158 28.609 28.738 0.049 0.000 0.917 263 Q HN 0.368 nan 8.270 nan 0.000 0.443 264 S N -0.307 115.413 115.700 0.033 0.000 2.507 264 S HA -0.001 4.468 4.470 -0.002 0.000 0.235 264 S C 1.865 176.461 174.600 -0.006 0.000 0.988 264 S CA 0.587 58.779 58.200 -0.014 0.000 0.944 264 S CB 0.012 63.183 63.200 -0.048 0.000 0.762 264 S HN 0.394 nan 8.310 nan 0.000 0.526 265 A N 1.412 124.244 122.820 0.020 0.000 1.930 265 A HA 0.039 4.358 4.320 -0.002 0.000 0.215 265 A C 2.121 179.620 177.584 -0.141 0.000 1.176 265 A CA 0.994 52.988 52.037 -0.073 0.000 0.632 265 A CB -0.716 18.213 19.000 -0.120 0.000 0.819 265 A HN 0.734 nan 8.150 nan 0.000 0.445 266 H N -0.298 118.758 119.070 -0.023 0.000 2.370 266 H HA 0.032 4.588 4.556 0.000 0.000 0.304 266 H C 0.525 175.839 175.328 -0.024 0.000 1.055 266 H CA 1.495 57.531 56.048 -0.020 0.000 1.373 266 H CB -0.004 29.749 29.762 -0.015 0.000 1.423 266 H HN 0.584 nan 8.280 nan 0.000 0.533 267 T N -0.076 114.536 114.554 0.097 0.000 2.908 267 T HA 0.418 4.767 4.350 -0.002 0.000 0.290 267 T C -2.778 171.910 174.700 -0.019 0.000 1.034 267 T CA -2.179 59.939 62.100 0.030 0.000 1.010 267 T CB 2.652 71.535 68.868 0.025 0.000 1.068 267 T HN -0.132 nan 8.240 nan 0.000 0.481 268 P HA 0.176 nan 4.420 nan 0.000 0.271 268 P C 0.990 178.223 177.300 -0.112 0.000 1.244 268 P CA -0.793 62.274 63.100 -0.054 0.000 0.793 268 P CB 0.414 32.092 31.700 -0.037 0.000 0.984 269 L N 1.445 122.582 121.223 -0.145 0.000 1.970 269 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 269 L C 2.442 179.050 176.870 -0.436 0.000 1.071 269 L CA 1.945 56.600 54.840 -0.308 0.000 0.751 269 L CB -1.005 40.920 42.059 -0.223 0.000 0.889 269 L HN 0.300 nan 8.230 nan 0.000 0.432 270 R N -1.120 119.274 120.500 -0.177 0.000 2.105 270 R HA -0.161 4.178 4.340 -0.002 0.000 0.239 270 R C 2.094 178.389 176.300 -0.008 0.000 1.135 270 R CA 1.337 57.424 56.100 -0.021 0.000 0.967 270 R CB -0.424 29.906 30.300 0.050 0.000 0.861 270 R HN 0.558 nan 8.270 nan 0.000 0.442 271 A N 0.424 123.217 122.820 -0.045 0.000 2.014 271 A HA -0.051 4.268 4.320 -0.002 0.000 0.218 271 A C 2.045 179.627 177.584 -0.004 0.000 1.163 271 A CA 0.729 52.760 52.037 -0.010 0.000 0.652 271 A CB -0.213 18.778 19.000 -0.016 0.000 0.808 271 A HN 0.195 nan 8.150 nan 0.000 0.449 272 L N -1.653 119.528 121.223 -0.071 0.000 2.044 272 L HA -0.118 4.220 4.340 -0.002 0.000 0.205 272 L C 2.399 179.357 176.870 0.146 0.000 1.075 272 L CA 1.148 55.983 54.840 -0.008 0.000 0.747 272 L CB -0.613 41.357 42.059 -0.149 0.000 0.903 272 L HN 0.348 nan 8.230 nan 0.000 0.435 273 F N 0.713 120.726 119.950 0.104 0.000 2.120 273 F HA -0.279 4.247 4.527 -0.001 0.000 0.300 273 F C 2.440 178.295 175.800 0.091 0.000 1.095 273 F CA 1.121 59.177 58.000 0.094 0.000 1.249 273 F CB -1.010 38.025 39.000 0.057 0.000 0.995 273 F HN 0.182 nan 8.300 nan 0.000 0.480 274 D N 0.243 120.786 120.400 0.237 0.000 2.084 274 D HA -0.161 4.477 4.640 -0.002 0.000 0.194 274 D C 2.275 178.621 176.300 0.077 0.000 0.990 274 D CA 1.149 55.222 54.000 0.122 0.000 0.826 274 D CB -0.438 40.405 40.800 0.073 0.000 0.971 274 D HN 0.210 nan 8.370 nan 0.000 0.453 275 K N -0.124 120.307 120.400 0.051 0.000 2.144 275 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 275 K C 1.739 178.257 176.600 -0.138 0.000 1.047 275 K CA 1.178 57.427 56.287 -0.064 0.000 0.927 275 K CB -0.153 32.281 32.500 -0.110 0.000 0.716 275 K HN 0.441 nan 8.250 nan 0.000 0.454 276 H N -0.467 118.637 119.070 0.057 0.000 2.586 276 H HA 0.180 4.734 4.556 -0.003 0.000 0.273 276 H C -0.210 175.143 175.328 0.041 0.000 0.997 276 H CA 0.045 56.127 56.048 0.058 0.000 1.177 276 H CB 0.561 30.379 29.762 0.094 0.000 1.471 276 H HN 0.104 nan 8.280 nan 0.000 0.538 277 R N 0.463 121.030 120.500 0.112 0.000 3.144 277 R HA -0.111 4.228 4.340 -0.002 0.000 0.255 277 R C -0.970 175.353 176.300 0.038 0.000 0.949 277 R CA -0.024 56.091 56.100 0.024 0.000 0.649 277 R CB -1.888 28.387 30.300 -0.041 0.000 1.229 277 R HN -0.052 nan 8.270 nan 0.000 0.440 278 V N 2.362 122.331 119.914 0.092 0.000 2.339 278 V HA 0.109 4.228 4.120 -0.002 0.000 0.261 278 V C 0.684 176.822 176.094 0.074 0.000 1.058 278 V CA -0.343 62.010 62.300 0.088 0.000 0.897 278 V CB 0.184 32.042 31.823 0.058 0.000 1.052 278 V HN 0.355 nan 8.190 nan 0.000 0.480 279 W N 4.543 125.804 121.300 -0.066 0.000 2.674 279 W HA -0.106 4.552 4.660 -0.003 0.000 0.326 279 W C 1.730 178.186 176.519 -0.104 0.000 1.006 279 W CA 0.357 57.656 57.345 -0.077 0.000 1.185 279 W CB 0.403 29.806 29.460 -0.094 0.000 1.107 279 W HN 0.600 nan 8.180 nan 0.000 0.550 280 Q N 2.624 122.525 119.800 0.168 0.000 2.096 280 Q HA -0.257 4.082 4.340 -0.002 0.000 0.204 280 Q C 1.813 177.826 176.000 0.022 0.000 0.982 280 Q CA 2.128 57.968 55.803 0.061 0.000 0.850 280 Q CB -0.705 28.067 28.738 0.057 0.000 0.901 280 Q HN 0.738 nan 8.270 nan 0.000 0.422 281 N N 0.448 119.178 118.700 0.050 0.000 2.381 281 N HA -0.136 4.603 4.740 -0.002 0.000 0.182 281 N C 1.481 176.948 175.510 -0.073 0.000 1.025 281 N CA 0.841 53.879 53.050 -0.019 0.000 0.888 281 N CB -0.320 38.145 38.487 -0.036 0.000 0.965 281 N HN 0.078 nan 8.380 nan 0.000 0.438 282 R N 0.373 120.827 120.500 -0.078 0.000 2.193 282 R HA 0.177 4.516 4.340 -0.002 0.000 0.213 282 R C 1.700 177.882 176.300 -0.197 0.000 1.055 282 R CA 0.305 56.328 56.100 -0.129 0.000 0.995 282 R CB -0.012 30.225 30.300 -0.106 0.000 0.893 282 R HN 0.448 nan 8.270 nan 0.000 0.459 283 R N -0.615 119.736 120.500 -0.249 0.000 2.115 283 R HA -0.024 4.315 4.340 -0.002 0.000 0.230 283 R C 2.195 178.264 176.300 -0.385 0.000 1.111 283 R CA 1.273 57.055 56.100 -0.529 0.000 0.976 283 R CB -0.345 29.641 30.300 -0.523 0.000 0.870 283 R HN 0.203 nan 8.270 nan 0.000 0.445 284 G N 1.220 109.920 108.800 -0.166 0.000 2.394 284 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.215 284 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.215 284 G C 1.479 176.348 174.900 -0.050 0.000 1.165 284 G CA 0.238 45.301 45.100 -0.062 0.000 0.784 284 G HN 0.123 nan 8.290 nan 0.000 0.535 285 M N -0.065 119.489 119.600 -0.076 0.000 2.089 285 M HA -0.128 4.350 4.480 -0.002 0.000 0.257 285 M C 2.608 178.879 176.300 -0.049 0.000 1.071 285 M CA 1.594 56.856 55.300 -0.062 0.000 1.096 285 M CB -0.153 32.398 32.600 -0.082 0.000 1.330 285 M HN 0.140 nan 8.290 nan 0.000 0.403 286 M N -0.466 119.083 119.600 -0.085 0.000 2.080 286 M HA -0.143 4.336 4.480 -0.002 0.000 0.260 286 M C 2.310 178.671 176.300 0.101 0.000 1.068 286 M CA 2.017 57.305 55.300 -0.021 0.000 1.109 286 M CB -1.979 30.552 32.600 -0.116 0.000 1.342 286 M HN 0.486 nan 8.290 nan 0.000 0.405 287 G N -0.229 108.671 108.800 0.168 0.000 2.446 287 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.217 287 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.217 287 G C 1.348 176.307 174.900 0.098 0.000 1.168 287 G CA 1.459 46.689 45.100 0.217 0.000 0.771 287 G HN 0.484 nan 8.290 nan 0.000 0.551 288 E N 1.261 121.495 120.200 0.057 0.000 2.086 288 E HA -0.177 4.172 4.350 -0.002 0.000 0.205 288 E C 2.627 179.242 176.600 0.024 0.000 1.027 288 E CA 2.096 58.514 56.400 0.029 0.000 0.830 288 E CB -0.783 28.922 29.700 0.009 0.000 0.751 288 E HN 0.338 nan 8.360 nan 0.000 0.456 289 A N 0.512 123.344 122.820 0.021 0.000 1.835 289 A HA -0.143 4.176 4.320 -0.002 0.000 0.215 289 A C 2.469 180.066 177.584 0.021 0.000 1.199 289 A CA 1.704 53.747 52.037 0.010 0.000 0.615 289 A CB -1.100 17.899 19.000 -0.002 0.000 0.838 289 A HN 0.363 nan 8.150 nan 0.000 0.444 290 L N 0.041 121.289 121.223 0.042 0.000 2.197 290 L HA -0.273 4.066 4.340 -0.002 0.000 0.215 290 L C 2.279 179.164 176.870 0.025 0.000 1.095 290 L CA 1.322 56.184 54.840 0.037 0.000 0.764 290 L CB -0.570 41.524 42.059 0.058 0.000 0.897 290 L HN 0.478 nan 8.230 nan 0.000 0.436 291 N N -0.237 118.481 118.700 0.029 0.000 2.300 291 N HA -0.139 4.600 4.740 -0.002 0.000 0.179 291 N C 1.919 177.438 175.510 0.016 0.000 1.016 291 N CA 0.872 53.934 53.050 0.020 0.000 0.876 291 N CB 0.070 38.572 38.487 0.024 0.000 0.979 291 N HN 0.409 nan 8.380 nan 0.000 0.432 292 R N 0.157 120.667 120.500 0.016 0.000 2.223 292 R HA 0.176 4.515 4.340 -0.002 0.000 0.198 292 R C 0.113 176.424 176.300 0.019 0.000 0.984 292 R CA 0.138 56.249 56.100 0.018 0.000 1.018 292 R CB 0.252 30.562 30.300 0.017 0.000 0.945 292 R HN -0.001 nan 8.270 nan 0.000 0.479 293 L N 2.797 124.028 121.223 0.013 0.000 2.282 293 L HA 0.307 4.646 4.340 -0.002 0.000 0.288 293 L C 0.075 176.947 176.870 0.002 0.000 1.033 293 L CA -0.885 53.959 54.840 0.007 0.000 0.807 293 L CB 1.870 43.929 42.059 0.000 0.000 1.209 293 L HN 0.234 nan 8.230 nan 0.000 0.423 294 S N 1.328 117.027 115.700 -0.001 0.000 2.608 294 S HA 0.013 4.482 4.470 -0.002 0.000 0.261 294 S C 0.665 175.261 174.600 -0.007 0.000 1.314 294 S CA -0.452 57.746 58.200 -0.005 0.000 0.992 294 S CB 1.119 64.314 63.200 -0.008 0.000 0.935 294 S HN 0.729 nan 8.310 nan 0.000 0.564 295 Q N 0.100 119.897 119.800 -0.006 0.000 2.437 295 Q HA -0.043 4.296 4.340 -0.002 0.000 0.210 295 Q C 1.306 177.301 176.000 -0.008 0.000 0.972 295 Q CA 1.576 57.376 55.803 -0.005 0.000 0.903 295 Q CB -0.419 28.318 28.738 -0.001 0.000 0.967 295 Q HN 0.864 nan 8.270 nan 0.000 0.486 296 T N -0.432 114.115 114.554 -0.012 0.000 2.925 296 T HA -0.026 4.323 4.350 -0.002 0.000 0.245 296 T C 1.431 176.117 174.700 -0.023 0.000 1.025 296 T CA 0.713 62.803 62.100 -0.017 0.000 1.149 296 T CB -0.101 68.756 68.868 -0.019 0.000 0.866 296 T HN 0.294 nan 8.240 nan 0.000 0.437 297 Q N 0.710 120.493 119.800 -0.027 0.000 2.096 297 Q HA -0.123 4.215 4.340 -0.002 0.000 0.208 297 Q C 2.292 178.275 176.000 -0.028 0.000 0.993 297 Q CA 1.509 57.291 55.803 -0.036 0.000 0.862 297 Q CB -0.512 28.206 28.738 -0.034 0.000 0.915 297 Q HN 0.437 nan 8.270 nan 0.000 0.416 298 L N -0.073 121.138 121.223 -0.021 0.000 1.989 298 L HA -0.269 4.070 4.340 -0.002 0.000 0.211 298 L C 2.695 179.554 176.870 -0.018 0.000 1.071 298 L CA 1.551 56.380 54.840 -0.019 0.000 0.749 298 L CB -0.537 41.513 42.059 -0.015 0.000 0.890 298 L HN 0.268 nan 8.230 nan 0.000 0.431 299 R N 0.048 120.539 120.500 -0.016 0.000 2.103 299 R HA -0.227 4.111 4.340 -0.002 0.000 0.242 299 R C 2.291 178.581 176.300 -0.016 0.000 1.142 299 R CA 1.900 57.992 56.100 -0.014 0.000 0.960 299 R CB -0.165 30.128 30.300 -0.012 0.000 0.858 299 R HN 0.510 nan 8.270 nan 0.000 0.439 300 Q N -0.482 119.305 119.800 -0.021 0.000 2.124 300 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 300 Q C 2.167 178.155 176.000 -0.020 0.000 0.977 300 Q CA 1.393 57.182 55.803 -0.023 0.000 0.850 300 Q CB -0.132 28.586 28.738 -0.033 0.000 0.901 300 Q HN 0.431 nan 8.270 nan 0.000 0.429 301 A N 0.871 123.678 122.820 -0.022 0.000 1.877 301 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 301 A C 2.410 179.987 177.584 -0.013 0.000 1.186 301 A CA 1.479 53.505 52.037 -0.018 0.000 0.620 301 A CB -0.798 18.186 19.000 -0.025 0.000 0.822 301 A HN 0.204 nan 8.150 nan 0.000 0.443 302 V N 0.067 119.973 119.914 -0.013 0.000 2.343 302 V HA -0.318 3.801 4.120 -0.002 0.000 0.247 302 V C 2.722 178.811 176.094 -0.009 0.000 1.051 302 V CA 2.336 64.630 62.300 -0.010 0.000 1.036 302 V CB -0.800 31.018 31.823 -0.009 0.000 0.654 302 V HN 0.780 nan 8.190 nan 0.000 0.451 303 Q N -0.794 119.000 119.800 -0.010 0.000 2.167 303 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 303 Q C 2.172 178.166 176.000 -0.010 0.000 0.970 303 Q CA 1.549 57.346 55.803 -0.011 0.000 0.855 303 Q CB -0.042 28.689 28.738 -0.012 0.000 0.911 303 Q HN 0.557 nan 8.270 nan 0.000 0.438 304 L N 0.273 121.492 121.223 -0.008 0.000 2.179 304 L HA -0.038 4.300 4.340 -0.002 0.000 0.208 304 L C 2.034 178.903 176.870 -0.001 0.000 1.096 304 L CA 0.942 55.779 54.840 -0.004 0.000 0.779 304 L CB -0.314 41.745 42.059 -0.000 0.000 0.922 304 L HN 0.324 nan 8.230 nan 0.000 0.443 305 L N -1.308 119.915 121.223 0.001 0.000 2.141 305 L HA -0.121 4.218 4.340 -0.002 0.000 0.209 305 L C 2.140 179.005 176.870 -0.009 0.000 1.094 305 L CA 2.000 56.842 54.840 0.004 0.000 0.763 305 L CB -0.695 41.370 42.059 0.010 0.000 0.908 305 L HN 0.247 nan 8.230 nan 0.000 0.437 306 T N -0.803 113.744 114.554 -0.012 0.000 2.821 306 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 306 T C 2.024 176.709 174.700 -0.025 0.000 1.046 306 T CA 1.232 63.321 62.100 -0.018 0.000 1.139 306 T CB -0.225 68.634 68.868 -0.016 0.000 0.871 306 T HN 0.316 nan 8.240 nan 0.000 0.454 307 R N 0.647 121.135 120.500 -0.021 0.000 2.148 307 R HA -0.075 4.264 4.340 -0.002 0.000 0.227 307 R C 2.852 179.132 176.300 -0.033 0.000 1.103 307 R CA 1.656 57.741 56.100 -0.025 0.000 0.983 307 R CB -0.365 29.925 30.300 -0.018 0.000 0.874 307 R HN 0.513 nan 8.270 nan 0.000 0.451 308 T N -1.908 112.626 114.554 -0.033 0.000 3.054 308 T HA -0.059 4.290 4.350 -0.002 0.000 0.259 308 T C 1.656 176.317 174.700 -0.065 0.000 1.092 308 T CA 0.850 62.921 62.100 -0.047 0.000 1.121 308 T CB 0.270 69.111 68.868 -0.044 0.000 0.912 308 T HN 0.219 nan 8.240 nan 0.000 0.489 309 E N 1.215 121.381 120.200 -0.057 0.000 2.028 309 E HA -0.026 4.323 4.350 -0.002 0.000 0.191 309 E C 2.134 178.689 176.600 -0.076 0.000 0.988 309 E CA 1.156 57.518 56.400 -0.064 0.000 0.799 309 E CB -0.676 28.996 29.700 -0.047 0.000 0.755 309 E HN 0.542 nan 8.360 nan 0.000 0.447 310 L N 0.291 121.473 121.223 -0.068 0.000 1.971 310 L HA -0.233 4.106 4.340 -0.002 0.000 0.215 310 L C 2.681 179.490 176.870 -0.101 0.000 1.072 310 L CA 1.949 56.741 54.840 -0.081 0.000 0.758 310 L CB -0.879 41.143 42.059 -0.062 0.000 0.889 310 L HN 0.293 nan 8.230 nan 0.000 0.433 311 T N 0.061 114.567 114.554 -0.079 0.000 2.721 311 T HA -0.247 4.102 4.350 -0.002 0.000 0.268 311 T C 1.680 176.321 174.700 -0.098 0.000 1.038 311 T CA 1.806 63.861 62.100 -0.076 0.000 1.145 311 T CB -0.237 68.600 68.868 -0.051 0.000 0.858 311 T HN 0.131 nan 8.240 nan 0.000 0.459 312 L N 0.773 121.933 121.223 -0.104 0.000 2.007 312 L HA 0.069 4.408 4.340 -0.002 0.000 0.205 312 L C 2.061 178.833 176.870 -0.164 0.000 1.073 312 L CA 1.872 56.647 54.840 -0.107 0.000 0.744 312 L CB -0.323 41.674 42.059 -0.103 0.000 0.898 312 L HN 0.070 nan 8.230 nan 0.000 0.435 313 K N -1.308 118.978 120.400 -0.189 0.000 2.314 313 K HA -0.025 4.294 4.320 -0.002 0.000 0.198 313 K C 1.846 178.178 176.600 -0.447 0.000 1.045 313 K CA 0.771 56.905 56.287 -0.255 0.000 0.988 313 K CB 0.116 32.534 32.500 -0.137 0.000 0.783 313 K HN 0.507 nan 8.250 nan 0.000 0.484 314 Q N 0.983 120.563 119.800 -0.367 0.000 2.252 314 Q HA -0.062 4.277 4.340 -0.002 0.000 0.195 314 Q C 0.723 176.460 176.000 -0.438 0.000 0.974 314 Q CA 0.948 56.538 55.803 -0.355 0.000 0.846 314 Q CB 0.313 28.944 28.738 -0.179 0.000 0.943 314 Q HN 0.057 nan 8.270 nan 0.000 0.516 315 D N 0.189 120.423 120.400 -0.277 0.000 2.363 315 D HA -0.026 4.612 4.640 -0.002 0.000 0.226 315 D C -0.479 175.765 176.300 -0.093 0.000 1.020 315 D CA 0.192 54.102 54.000 -0.151 0.000 0.892 315 D CB -0.283 40.473 40.800 -0.073 0.000 0.900 315 D HN 0.306 nan 8.370 nan 0.000 0.531 316 Y N -0.502 119.791 120.300 -0.011 0.000 2.973 316 Y HA -0.243 4.306 4.550 -0.002 0.000 0.210 316 Y C 1.399 177.293 175.900 -0.009 0.000 1.191 316 Y CA 0.152 58.245 58.100 -0.011 0.000 0.991 316 Y CB -1.627 36.829 38.460 -0.007 0.000 1.231 316 Y HN -0.059 nan 8.280 nan 0.000 0.504 317 G N 0.008 108.840 108.800 0.052 0.000 2.504 317 G HA2 0.405 4.364 3.960 -0.002 0.000 0.288 317 G HA3 0.405 4.364 3.960 -0.002 0.000 0.288 317 G C 0.334 175.259 174.900 0.041 0.000 1.182 317 G CA -0.537 44.587 45.100 0.039 0.000 0.894 317 G HN 0.319 nan 8.290 nan 0.000 0.521 318 Q N 0.468 120.295 119.800 0.044 0.000 2.107 318 Q HA 0.025 4.364 4.340 -0.002 0.000 0.195 318 Q C 2.701 178.736 176.000 0.058 0.000 0.964 318 Q CA 1.306 57.144 55.803 0.057 0.000 0.833 318 Q CB -0.579 28.192 28.738 0.055 0.000 0.910 318 Q HN 0.540 nan 8.270 nan 0.000 0.465 319 S N 1.008 116.733 115.700 0.041 0.000 2.565 319 S HA -0.351 4.118 4.470 -0.002 0.000 0.310 319 S C 2.026 176.643 174.600 0.028 0.000 1.244 319 S CA 1.904 60.125 58.200 0.035 0.000 1.170 319 S CB -1.518 61.690 63.200 0.013 0.000 1.179 319 S HN 0.244 nan 8.310 nan 0.000 0.441 320 V N 0.420 120.315 119.914 -0.032 0.000 2.265 320 V HA -0.370 3.749 4.120 -0.002 0.000 0.260 320 V C 2.034 178.028 176.094 -0.166 0.000 1.084 320 V CA 2.693 64.908 62.300 -0.142 0.000 1.086 320 V CB -1.235 30.430 31.823 -0.263 0.000 0.704 320 V HN 0.628 nan 8.190 nan 0.000 0.457 321 W N -0.373 120.900 121.300 -0.045 0.000 2.338 321 W HA -0.095 4.564 4.660 -0.002 0.000 0.304 321 W C 2.580 179.075 176.519 -0.040 0.000 1.212 321 W CA 1.444 58.750 57.345 -0.065 0.000 1.264 321 W CB -0.468 28.949 29.460 -0.071 0.000 1.142 321 W HN 0.265 nan 8.180 nan 0.000 0.512 322 A N -0.137 122.802 122.820 0.197 0.000 2.067 322 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 322 A C 1.703 179.340 177.584 0.090 0.000 1.156 322 A CA 1.222 53.337 52.037 0.129 0.000 0.683 322 A CB -0.487 18.571 19.000 0.095 0.000 0.808 322 A HN 0.362 nan 8.150 nan 0.000 0.455 323 E N -0.276 119.958 120.200 0.056 0.000 2.216 323 E HA -0.027 4.322 4.350 -0.002 0.000 0.192 323 E C 1.624 178.258 176.600 0.057 0.000 0.988 323 E CA 0.594 57.016 56.400 0.037 0.000 0.834 323 E CB -0.126 29.575 29.700 0.002 0.000 0.772 323 E HN 0.610 nan 8.360 nan 0.000 0.479 324 L N 0.897 122.155 121.223 0.058 0.000 2.209 324 L HA -0.077 4.262 4.340 -0.002 0.000 0.207 324 L C 2.295 179.290 176.870 0.208 0.000 1.094 324 L CA 0.606 55.518 54.840 0.120 0.000 0.790 324 L CB -0.097 41.950 42.059 -0.021 0.000 0.932 324 L HN 0.054 nan 8.230 nan 0.000 0.447 325 E N 0.222 120.525 120.200 0.172 0.000 2.085 325 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 325 E C 2.121 178.814 176.600 0.154 0.000 0.994 325 E CA 1.418 57.923 56.400 0.174 0.000 0.801 325 E CB -0.214 29.566 29.700 0.133 0.000 0.743 325 E HN 0.564 nan 8.360 nan 0.000 0.453 326 G N 1.538 110.410 108.800 0.121 0.000 2.394 326 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.214 326 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.214 326 G C 1.573 176.532 174.900 0.097 0.000 1.176 326 G CA 0.350 45.509 45.100 0.097 0.000 0.786 326 G HN 0.146 nan 8.290 nan 0.000 0.533 327 L N 1.511 122.795 121.223 0.103 0.000 2.051 327 L HA -0.105 4.234 4.340 -0.002 0.000 0.214 327 L C 2.832 179.759 176.870 0.095 0.000 1.076 327 L CA 2.340 57.235 54.840 0.091 0.000 0.758 327 L CB -0.812 41.314 42.059 0.112 0.000 0.890 327 L HN 0.184 nan 8.230 nan 0.000 0.433 328 S N -0.792 115.006 115.700 0.164 0.000 2.368 328 S HA -0.120 4.349 4.470 -0.002 0.000 0.225 328 S C 1.908 176.559 174.600 0.085 0.000 1.030 328 S CA 1.502 59.785 58.200 0.138 0.000 0.999 328 S CB -0.330 63.053 63.200 0.306 0.000 0.844 328 S HN 0.475 nan 8.310 nan 0.000 0.459 329 L N 0.725 122.014 121.223 0.111 0.000 2.027 329 L HA -0.085 4.254 4.340 -0.002 0.000 0.206 329 L C 2.390 179.362 176.870 0.169 0.000 1.074 329 L CA 0.799 55.709 54.840 0.118 0.000 0.745 329 L CB -0.588 41.544 42.059 0.123 0.000 0.898 329 L HN 0.287 nan 8.230 nan 0.000 0.433 330 L N 0.086 121.380 121.223 0.118 0.000 2.081 330 L HA -0.215 4.124 4.340 -0.002 0.000 0.212 330 L C 2.033 178.949 176.870 0.077 0.000 1.080 330 L CA 1.761 56.642 54.840 0.068 0.000 0.754 330 L CB -0.321 41.739 42.059 0.002 0.000 0.893 330 L HN 0.164 nan 8.230 nan 0.000 0.433 331 L N -0.896 120.354 121.223 0.044 0.000 2.645 331 L HA -0.005 4.334 4.340 -0.002 0.000 0.235 331 L C 0.045 176.933 176.870 0.029 0.000 1.150 331 L CA -0.344 54.499 54.840 0.006 0.000 0.911 331 L CB -0.411 41.609 42.059 -0.065 0.000 1.077 331 L HN 0.318 nan 8.230 nan 0.000 0.438 332 C N -0.318 119.042 119.300 0.100 0.000 3.273 332 C HA 0.441 4.900 4.460 -0.002 0.000 0.227 332 C C 0.379 175.399 174.990 0.052 0.000 1.409 332 C CA -0.797 58.254 59.018 0.054 0.000 1.516 332 C CB -0.921 26.818 27.740 -0.002 0.000 1.853 332 C HN 0.330 nan 8.230 nan 0.000 0.472 333 H N 0.000 119.063 119.070 -0.012 0.000 2.539 333 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 333 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 333 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 333 H HN 0.000 nan 8.280 nan 0.000 0.496