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 1ydg_1_E DATA FIRST_RESID 0 DATA SEQUENCE SLTAPVKLAI VFYSSTGTGY AMAQEAAEAG RAAGAEVRLL KVRETAPQDV DATA SEQUENCE IDGQDAWKAN IEAMKDVPEA TPADLEWAEA IVFSSPTRFG GATSQMRAFI DATA SEQUENCE DTLGGLWSSG KLANKTFSAM TSAQNVNGGQ ETTLQTLYMT AMHWGAVLTP DATA SEQUENCE PGYTDEVIFK SGGNPYGASV TANGQPLLEN DRASIRHQVR RQVELTAKLL DATA SEQUENCE EGGS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.600 174.600 -0.001 0.000 1.055 0 S CA 0.000 58.200 58.200 0.001 0.000 1.107 0 S CB 0.000 63.201 63.200 0.002 0.000 0.593 1 L N 2.031 123.253 121.223 -0.002 0.000 2.452 1 L HA 0.453 4.793 4.340 0.000 0.000 0.267 1 L C 1.608 178.477 176.870 -0.000 0.000 1.188 1 L CA 0.003 54.841 54.840 -0.004 0.000 0.821 1 L CB 0.688 42.742 42.059 -0.008 0.000 1.102 1 L HN 1.092 nan 8.230 nan 0.000 0.470 2 T N -2.168 112.386 114.554 -0.000 0.000 3.129 2 T HA 0.581 4.931 4.350 0.000 0.000 0.267 2 T C 0.050 174.755 174.700 0.008 0.000 1.018 2 T CA -0.015 62.088 62.100 0.004 0.000 0.903 2 T CB 0.378 69.248 68.868 0.005 0.000 1.067 2 T HN 0.640 nan 8.240 nan 0.000 0.549 3 A N 1.592 124.415 122.820 0.004 0.000 2.572 3 A HA 0.788 5.108 4.320 0.000 0.000 0.295 3 A C -3.097 174.491 177.584 0.005 0.000 1.072 3 A CA -1.750 50.293 52.037 0.010 0.000 0.691 3 A CB 0.636 19.641 19.000 0.009 0.000 1.291 3 A HN 0.172 nan 8.150 nan 0.000 0.404 4 P HA 0.288 nan 4.420 nan 0.000 0.268 4 P C -0.193 177.100 177.300 -0.011 0.000 1.204 4 P CA -0.160 62.951 63.100 0.018 0.000 0.768 4 P CB 0.434 32.163 31.700 0.049 0.000 0.842 5 V N 4.090 123.990 119.914 -0.024 0.000 2.644 5 V HA -0.109 4.011 4.120 0.000 0.000 0.305 5 V C 0.963 177.000 176.094 -0.095 0.000 1.053 5 V CA 0.561 62.822 62.300 -0.064 0.000 1.186 5 V CB -0.554 31.245 31.823 -0.041 0.000 0.895 5 V HN 0.471 nan 8.190 nan 0.000 0.490 6 K N 5.033 125.281 120.400 -0.254 0.000 2.316 6 K HA 0.457 4.777 4.320 0.000 0.000 0.289 6 K C -0.644 175.767 176.600 -0.315 0.000 1.070 6 K CA -0.392 55.580 56.287 -0.525 0.000 0.928 6 K CB 0.832 32.528 32.500 -1.340 0.000 1.039 6 K HN 0.435 nan 8.250 nan 0.000 0.480 7 L N 2.784 124.016 121.223 0.015 0.000 2.349 7 L HA 0.505 4.845 4.340 0.000 0.000 0.278 7 L C -1.116 175.969 176.870 0.357 0.000 0.996 7 L CA -0.295 54.630 54.840 0.142 0.000 0.825 7 L CB 1.514 43.641 42.059 0.113 0.000 1.243 7 L HN 0.692 nan 8.230 nan 0.000 0.412 8 A N 6.306 129.337 122.820 0.352 0.000 2.276 8 A HA 0.753 5.073 4.320 0.000 0.000 0.316 8 A C -0.624 177.124 177.584 0.272 0.000 1.229 8 A CA -0.376 51.886 52.037 0.375 0.000 0.851 8 A CB 0.306 19.567 19.000 0.436 0.000 1.165 8 A HN 0.696 nan 8.150 nan 0.000 0.513 9 I N 3.573 124.280 120.570 0.229 0.000 2.371 9 I HA 0.249 4.419 4.170 0.000 0.000 0.282 9 I C -0.740 175.526 176.117 0.248 0.000 1.031 9 I CA -0.475 60.951 61.300 0.210 0.000 1.180 9 I CB 1.566 39.652 38.000 0.143 0.000 1.336 9 I HN 0.290 nan 8.210 nan 0.000 0.467 10 V N 7.497 127.536 119.914 0.209 0.000 2.370 10 V HA 0.475 4.595 4.120 0.000 0.000 0.279 10 V C -0.320 175.774 176.094 0.000 0.000 1.029 10 V CA -0.527 61.761 62.300 -0.019 0.000 0.870 10 V CB 0.741 32.414 31.823 -0.250 0.000 0.984 10 V HN 0.537 nan 8.190 nan 0.000 0.451 11 F N 4.111 123.967 119.950 -0.156 0.000 2.599 11 F HA 0.793 5.320 4.527 -0.000 0.000 0.311 11 F C -1.387 174.381 175.800 -0.052 0.000 1.076 11 F CA -1.408 56.542 58.000 -0.083 0.000 0.937 11 F CB 1.539 40.521 39.000 -0.029 0.000 1.282 11 F HN 0.419 nan 8.300 nan 0.000 0.460 12 Y N 1.340 121.578 120.300 -0.103 0.000 2.446 12 Y HA 0.711 5.261 4.550 -0.000 0.000 0.338 12 Y C -0.896 175.050 175.900 0.077 0.000 1.055 12 Y CA -0.889 57.127 58.100 -0.140 0.000 1.101 12 Y CB 2.008 40.398 38.460 -0.116 0.000 1.221 12 Y HN 0.888 nan 8.280 nan 0.000 0.460 13 S N 2.888 117.925 115.700 -1.106 0.000 2.649 13 S HA 0.369 4.839 4.470 0.000 0.000 0.274 13 S C -0.374 173.683 174.600 -0.904 0.000 1.176 13 S CA -0.436 57.372 58.200 -0.654 0.000 0.988 13 S CB 1.288 64.447 63.200 -0.068 0.000 1.071 13 S HN 0.823 nan 8.310 nan 0.000 0.478 14 S N 1.945 117.225 115.700 -0.700 0.000 2.341 14 S HA -0.012 4.458 4.470 0.000 0.000 0.216 14 S C 1.729 176.030 174.600 -0.499 0.000 1.034 14 S CA 1.450 59.177 58.200 -0.788 0.000 0.964 14 S CB -0.111 62.468 63.200 -1.034 0.000 0.882 14 S HN 0.927 nan 8.310 nan 0.000 0.469 15 T N -2.004 112.358 114.554 -0.320 0.000 3.134 15 T HA 0.539 4.889 4.350 0.000 0.000 0.260 15 T C 1.133 175.808 174.700 -0.041 0.000 1.027 15 T CA 0.659 62.680 62.100 -0.132 0.000 0.913 15 T CB 0.694 69.485 68.868 -0.128 0.000 1.046 15 T HN 0.552 nan 8.240 nan 0.000 0.553 16 G N 0.855 109.639 108.800 -0.026 0.000 2.213 16 G HA2 -0.314 3.646 3.960 0.000 0.000 0.226 16 G HA3 -0.314 3.646 3.960 0.000 0.000 0.226 16 G C 0.977 175.900 174.900 0.038 0.000 0.992 16 G CA 0.361 45.501 45.100 0.066 0.000 0.632 16 G HN 0.490 nan 8.290 nan 0.000 0.511 17 T N 0.767 115.313 114.554 -0.013 0.000 2.777 17 T HA 0.107 4.457 4.350 0.000 0.000 0.266 17 T C 2.490 177.171 174.700 -0.031 0.000 1.040 17 T CA 2.237 64.320 62.100 -0.029 0.000 1.141 17 T CB -0.568 68.279 68.868 -0.034 0.000 0.868 17 T HN 0.903 nan 8.240 nan 0.000 0.444 18 G N 0.237 109.034 108.800 -0.004 0.000 2.402 18 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 18 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 18 G C 1.401 176.269 174.900 -0.053 0.000 1.162 18 G CA 0.540 45.650 45.100 0.017 0.000 0.777 18 G HN 0.450 nan 8.290 nan 0.000 0.539 19 Y N 2.300 122.509 120.300 -0.151 0.000 2.114 19 Y HA -0.148 4.402 4.550 -0.000 0.000 0.282 19 Y C 2.860 178.545 175.900 -0.358 0.000 1.165 19 Y CA 1.143 59.044 58.100 -0.332 0.000 1.148 19 Y CB -0.797 37.626 38.460 -0.062 0.000 0.972 19 Y HN 0.252 nan 8.280 nan 0.000 0.504 20 A N -0.069 122.589 122.820 -0.270 0.000 1.898 20 A HA -0.197 4.123 4.320 0.000 0.000 0.216 20 A C 2.382 179.811 177.584 -0.260 0.000 1.181 20 A CA 1.980 53.828 52.037 -0.315 0.000 0.620 20 A CB -0.766 18.124 19.000 -0.183 0.000 0.819 20 A HN 0.555 nan 8.150 nan 0.000 0.442 21 M N -0.500 118.983 119.600 -0.194 0.000 2.099 21 M HA -0.110 4.370 4.480 0.000 0.000 0.262 21 M C 2.559 178.737 176.300 -0.203 0.000 1.067 21 M CA 1.438 56.646 55.300 -0.153 0.000 1.124 21 M CB -0.447 32.098 32.600 -0.092 0.000 1.353 21 M HN 0.450 nan 8.290 nan 0.000 0.410 22 A N 0.116 122.744 122.820 -0.319 0.000 1.883 22 A HA -0.236 4.084 4.320 0.000 0.000 0.217 22 A C 2.023 179.401 177.584 -0.342 0.000 1.186 22 A CA 1.757 53.549 52.037 -0.409 0.000 0.624 22 A CB -0.819 17.591 19.000 -0.983 0.000 0.822 22 A HN 0.569 nan 8.150 nan 0.000 0.444 23 Q N -1.279 118.276 119.800 -0.409 0.000 2.135 23 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 23 Q C 2.117 177.998 176.000 -0.199 0.000 0.981 23 Q CA 1.711 57.327 55.803 -0.312 0.000 0.856 23 Q CB -0.131 28.346 28.738 -0.434 0.000 0.902 23 Q HN 0.760 nan 8.270 nan 0.000 0.425 24 E N 0.447 120.534 120.200 -0.188 0.000 2.106 24 E HA -0.135 4.215 4.350 0.000 0.000 0.192 24 E C 1.720 178.267 176.600 -0.089 0.000 0.984 24 E CA 1.220 57.547 56.400 -0.122 0.000 0.806 24 E CB -0.146 29.488 29.700 -0.109 0.000 0.750 24 E HN 0.346 nan 8.360 nan 0.000 0.458 25 A N 0.794 123.556 122.820 -0.096 0.000 1.877 25 A HA -0.053 4.267 4.320 0.000 0.000 0.216 25 A C 2.445 180.005 177.584 -0.041 0.000 1.186 25 A CA 1.979 53.980 52.037 -0.061 0.000 0.620 25 A CB -1.057 17.909 19.000 -0.057 0.000 0.822 25 A HN 0.377 nan 8.150 nan 0.000 0.443 26 A N -0.724 122.064 122.820 -0.053 0.000 1.940 26 A HA -0.166 4.154 4.320 0.000 0.000 0.219 26 A C 2.002 179.576 177.584 -0.017 0.000 1.176 26 A CA 1.840 53.864 52.037 -0.021 0.000 0.631 26 A CB -0.418 18.565 19.000 -0.028 0.000 0.814 26 A HN 0.427 nan 8.150 nan 0.000 0.446 27 E N -0.123 120.053 120.200 -0.039 0.000 2.072 27 E HA -0.090 4.260 4.350 0.000 0.000 0.191 27 E C 2.360 178.950 176.600 -0.017 0.000 0.985 27 E CA 1.200 57.582 56.400 -0.029 0.000 0.801 27 E CB -0.546 29.127 29.700 -0.044 0.000 0.750 27 E HN 0.536 nan 8.360 nan 0.000 0.452 28 A N 0.729 123.537 122.820 -0.020 0.000 1.933 28 A HA -0.095 4.225 4.320 0.000 0.000 0.218 28 A C 2.441 180.022 177.584 -0.004 0.000 1.175 28 A CA 1.947 53.977 52.037 -0.012 0.000 0.628 28 A CB -1.044 17.946 19.000 -0.017 0.000 0.814 28 A HN 0.341 nan 8.150 nan 0.000 0.444 29 G N -0.342 108.459 108.800 0.002 0.000 2.459 29 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 29 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 29 G C 1.775 176.688 174.900 0.022 0.000 1.183 29 G CA 0.996 46.106 45.100 0.017 0.000 0.776 29 G HN 0.574 nan 8.290 nan 0.000 0.552 30 R N 0.551 121.064 120.500 0.022 0.000 2.073 30 R HA 0.003 4.343 4.340 0.000 0.000 0.234 30 R C 3.035 179.344 176.300 0.015 0.000 1.134 30 R CA 1.150 57.264 56.100 0.023 0.000 0.952 30 R CB -0.521 29.790 30.300 0.018 0.000 0.850 30 R HN 0.343 nan 8.270 nan 0.000 0.433 31 A N 1.227 124.052 122.820 0.008 0.000 1.986 31 A HA -0.149 4.171 4.320 0.000 0.000 0.220 31 A C 2.149 179.738 177.584 0.008 0.000 1.171 31 A CA 1.844 53.885 52.037 0.006 0.000 0.640 31 A CB -0.460 18.540 19.000 0.001 0.000 0.811 31 A HN 0.424 nan 8.150 nan 0.000 0.451 32 A N -2.130 120.695 122.820 0.009 0.000 2.275 32 A HA 0.438 4.758 4.320 0.000 0.000 0.212 32 A C 1.696 179.287 177.584 0.011 0.000 1.201 32 A CA 1.078 53.120 52.037 0.008 0.000 0.843 32 A CB -0.824 18.178 19.000 0.003 0.000 0.873 32 A HN 1.903 nan 8.150 nan 0.000 0.492 33 G N -1.821 106.989 108.800 0.017 0.000 2.143 33 G HA2 0.089 4.049 3.960 0.000 0.000 0.249 33 G HA3 0.089 4.049 3.960 0.000 0.000 0.249 33 G C 0.398 175.315 174.900 0.028 0.000 0.981 33 G CA 0.334 45.446 45.100 0.021 0.000 0.665 33 G HN 1.538 nan 8.290 nan 0.000 0.528 34 A N -0.301 122.539 122.820 0.033 0.000 2.286 34 A HA 0.702 5.022 4.320 0.000 0.000 0.286 34 A C 0.438 178.070 177.584 0.081 0.000 1.097 34 A CA 0.286 52.351 52.037 0.046 0.000 0.821 34 A CB 0.593 19.617 19.000 0.041 0.000 1.076 34 A HN 0.636 nan 8.150 nan 0.000 0.490 35 E N 1.185 121.456 120.200 0.120 0.000 2.152 35 E HA 0.442 4.792 4.350 0.000 0.000 0.285 35 E C -1.272 175.507 176.600 0.299 0.000 1.043 35 E CA -0.281 56.245 56.400 0.210 0.000 0.839 35 E CB 0.571 30.453 29.700 0.303 0.000 1.069 35 E HN 0.353 nan 8.360 nan 0.000 0.399 36 V N 5.938 125.986 119.914 0.222 0.000 2.459 36 V HA 0.392 4.512 4.120 0.000 0.000 0.295 36 V C 0.001 176.191 176.094 0.159 0.000 1.029 36 V CA -0.730 61.695 62.300 0.208 0.000 0.874 36 V CB 1.595 33.487 31.823 0.116 0.000 0.985 36 V HN 0.668 nan 8.190 nan 0.000 0.438 37 R N 3.825 124.431 120.500 0.175 0.000 2.288 37 R HA 0.472 4.812 4.340 0.000 0.000 0.326 37 R C -1.038 175.325 176.300 0.105 0.000 0.959 37 R CA -0.808 55.316 56.100 0.041 0.000 0.834 37 R CB 1.613 31.845 30.300 -0.112 0.000 1.157 37 R HN 0.533 nan 8.270 nan 0.000 0.470 38 L N 5.491 126.774 121.223 0.099 0.000 2.278 38 L HA 0.359 4.699 4.340 0.000 0.000 0.287 38 L C -1.234 175.758 176.870 0.204 0.000 1.072 38 L CA 0.122 55.064 54.840 0.170 0.000 0.819 38 L CB 0.517 42.664 42.059 0.146 0.000 1.176 38 L HN 0.507 nan 8.230 nan 0.000 0.435 39 L N 6.116 127.480 121.223 0.235 0.000 2.381 39 L HA 0.517 4.857 4.340 0.000 0.000 0.274 39 L C -0.444 176.255 176.870 -0.286 0.000 0.988 39 L CA -0.850 53.992 54.840 0.003 0.000 0.824 39 L CB 1.741 43.752 42.059 -0.081 0.000 1.263 39 L HN 0.582 nan 8.230 nan 0.000 0.410 40 K N 2.228 122.341 120.400 -0.479 0.000 2.143 40 K HA 0.579 4.899 4.320 0.000 0.000 0.272 40 K C -0.686 175.545 176.600 -0.615 0.000 1.001 40 K CA -0.740 54.981 56.287 -0.942 0.000 0.915 40 K CB 1.935 34.014 32.500 -0.702 0.000 1.047 40 K HN 0.225 nan 8.250 nan 0.000 0.458 41 V N 3.708 123.270 119.914 -0.587 0.000 2.508 41 V HA 0.073 4.193 4.120 0.000 0.000 0.281 41 V C 0.777 176.786 176.094 -0.141 0.000 1.041 41 V CA -0.469 61.621 62.300 -0.350 0.000 1.016 41 V CB 0.647 32.348 31.823 -0.204 0.000 0.984 41 V HN 0.833 nan 8.190 nan 0.000 0.478 42 R N 3.497 123.927 120.500 -0.116 0.000 2.481 42 R HA -0.076 4.264 4.340 0.000 0.000 0.291 42 R C 0.185 176.505 176.300 0.033 0.000 0.934 42 R CA -0.082 55.996 56.100 -0.038 0.000 1.116 42 R CB 0.257 30.549 30.300 -0.014 0.000 0.895 42 R HN 0.769 nan 8.270 nan 0.000 0.410 43 E N 2.420 122.662 120.200 0.071 0.000 2.344 43 E HA -0.002 4.348 4.350 0.000 0.000 0.270 43 E C 0.089 176.726 176.600 0.062 0.000 1.021 43 E CA 0.439 56.927 56.400 0.147 0.000 0.887 43 E CB 1.121 30.910 29.700 0.148 0.000 0.997 43 E HN 0.662 nan 8.360 nan 0.000 0.429 44 T N 0.822 115.412 114.554 0.060 0.000 3.058 44 T HA 0.501 4.851 4.350 0.000 0.000 0.278 44 T C 0.467 175.185 174.700 0.030 0.000 0.974 44 T CA 0.019 62.132 62.100 0.021 0.000 0.893 44 T CB 0.343 69.208 68.868 -0.004 0.000 1.138 44 T HN 0.402 nan 8.240 nan 0.000 0.529 45 A N 2.897 125.761 122.820 0.074 0.000 2.354 45 A HA 0.698 5.018 4.320 0.000 0.000 0.269 45 A C -2.443 175.116 177.584 -0.041 0.000 1.109 45 A CA -1.526 50.554 52.037 0.072 0.000 0.800 45 A CB -0.072 19.075 19.000 0.246 0.000 1.045 45 A HN 0.252 nan 8.150 nan 0.000 0.489 46 P HA 0.095 nan 4.420 nan 0.000 0.269 46 P C 0.224 177.437 177.300 -0.145 0.000 1.211 46 P CA 0.047 63.105 63.100 -0.070 0.000 0.781 46 P CB 0.473 32.152 31.700 -0.036 0.000 0.877 47 Q N 0.993 120.714 119.800 -0.132 0.000 2.172 47 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 47 Q C 1.577 177.492 176.000 -0.142 0.000 0.964 47 Q CA 1.585 57.288 55.803 -0.165 0.000 0.855 47 Q CB -0.666 27.998 28.738 -0.123 0.000 0.918 47 Q HN 0.583 nan 8.270 nan 0.000 0.444 48 D N -0.434 119.912 120.400 -0.090 0.000 2.116 48 D HA -0.182 4.458 4.640 0.000 0.000 0.193 48 D C 1.645 177.908 176.300 -0.062 0.000 0.998 48 D CA 1.660 55.623 54.000 -0.061 0.000 0.836 48 D CB -0.432 40.348 40.800 -0.033 0.000 0.951 48 D HN 0.150 nan 8.370 nan 0.000 0.449 49 V N 1.379 121.251 119.914 -0.070 0.000 2.307 49 V HA -0.192 3.928 4.120 0.000 0.000 0.245 49 V C 2.755 178.764 176.094 -0.142 0.000 1.045 49 V CA 1.151 63.431 62.300 -0.033 0.000 1.024 49 V CB -0.446 31.395 31.823 0.029 0.000 0.651 49 V HN 0.169 nan 8.190 nan 0.000 0.449 50 I N 0.256 120.572 120.570 -0.423 0.000 2.493 50 I HA -0.213 3.957 4.170 0.000 0.000 0.254 50 I C 2.161 178.077 176.117 -0.335 0.000 1.160 50 I CA 1.523 62.357 61.300 -0.776 0.000 1.445 50 I CB -0.377 37.044 38.000 -0.965 0.000 1.086 50 I HN 0.325 nan 8.210 nan 0.000 0.433 51 D N 0.928 121.213 120.400 -0.192 0.000 2.218 51 D HA -0.121 4.519 4.640 0.000 0.000 0.204 51 D C 2.188 178.469 176.300 -0.030 0.000 0.976 51 D CA 1.266 55.207 54.000 -0.097 0.000 0.853 51 D CB -0.074 40.682 40.800 -0.072 0.000 0.939 51 D HN 0.299 nan 8.370 nan 0.000 0.481 52 G N -0.427 108.375 108.800 0.004 0.000 2.552 52 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 52 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 52 G C 0.525 175.478 174.900 0.089 0.000 1.240 52 G CA 0.394 45.529 45.100 0.058 0.000 0.796 52 G HN 0.249 nan 8.290 nan 0.000 0.568 53 Q N 1.016 120.916 119.800 0.167 0.000 2.307 53 Q HA 0.286 4.626 4.340 0.000 0.000 0.259 53 Q C 0.537 176.635 176.000 0.164 0.000 0.998 53 Q CA -0.194 55.733 55.803 0.207 0.000 0.923 53 Q CB 1.597 30.553 28.738 0.363 0.000 1.196 53 Q HN 0.232 nan 8.270 nan 0.000 0.416 54 D N 1.987 122.450 120.400 0.106 0.000 2.117 54 D HA -0.142 4.498 4.640 0.000 0.000 0.198 54 D C 1.369 177.729 176.300 0.101 0.000 0.982 54 D CA 1.410 55.457 54.000 0.078 0.000 0.828 54 D CB 0.045 40.875 40.800 0.051 0.000 0.967 54 D HN 0.643 nan 8.370 nan 0.000 0.464 55 A N 0.528 123.414 122.820 0.110 0.000 1.972 55 A HA -0.179 4.141 4.320 0.000 0.000 0.219 55 A C 2.034 179.718 177.584 0.167 0.000 1.169 55 A CA 0.963 53.062 52.037 0.104 0.000 0.635 55 A CB -0.890 18.150 19.000 0.067 0.000 0.810 55 A HN 0.303 nan 8.150 nan 0.000 0.446 56 W N 1.067 122.364 121.300 -0.005 0.000 2.378 56 W HA -0.106 4.554 4.660 0.000 0.000 0.313 56 W C 1.998 178.505 176.519 -0.021 0.000 1.197 56 W CA 1.731 59.068 57.345 -0.013 0.000 1.304 56 W CB -0.705 28.754 29.460 -0.000 0.000 1.148 56 W HN 0.334 nan 8.180 nan 0.000 0.494 57 K N -0.003 120.504 120.400 0.178 0.000 2.044 57 K HA -0.190 4.130 4.320 0.000 0.000 0.210 57 K C 2.236 178.868 176.600 0.054 0.000 1.049 57 K CA 2.032 58.342 56.287 0.037 0.000 0.927 57 K CB -0.735 31.764 32.500 -0.002 0.000 0.713 57 K HN 0.087 nan 8.250 nan 0.000 0.443 58 A N 1.780 124.644 122.820 0.073 0.000 1.940 58 A HA -0.270 4.050 4.320 0.000 0.000 0.219 58 A C 1.951 179.576 177.584 0.068 0.000 1.176 58 A CA 2.159 54.232 52.037 0.061 0.000 0.631 58 A CB -0.702 18.335 19.000 0.062 0.000 0.814 58 A HN 0.364 nan 8.150 nan 0.000 0.446 59 N N 0.028 118.784 118.700 0.094 0.000 2.135 59 N HA -0.061 4.679 4.740 0.000 0.000 0.186 59 N C 1.504 177.016 175.510 0.003 0.000 1.027 59 N CA 1.764 54.859 53.050 0.075 0.000 0.849 59 N CB -0.376 38.162 38.487 0.085 0.000 1.002 59 N HN 0.494 nan 8.380 nan 0.000 0.425 60 I N 0.270 120.867 120.570 0.045 0.000 2.226 60 I HA -0.232 3.938 4.170 0.000 0.000 0.245 60 I C 2.260 178.347 176.117 -0.050 0.000 1.100 60 I CA 1.227 62.517 61.300 -0.016 0.000 1.374 60 I CB -0.381 37.613 38.000 -0.009 0.000 1.057 60 I HN 0.268 nan 8.210 nan 0.000 0.413 61 E N 1.624 121.810 120.200 -0.022 0.000 2.070 61 E HA -0.243 4.107 4.350 0.000 0.000 0.197 61 E C 2.044 178.633 176.600 -0.018 0.000 1.004 61 E CA 1.986 58.376 56.400 -0.018 0.000 0.805 61 E CB -0.223 29.477 29.700 0.001 0.000 0.744 61 E HN 0.437 nan 8.360 nan 0.000 0.451 62 A N -0.301 122.516 122.820 -0.005 0.000 2.119 62 A HA -0.017 4.303 4.320 0.000 0.000 0.217 62 A C 1.946 179.488 177.584 -0.070 0.000 1.153 62 A CA 1.257 53.317 52.037 0.039 0.000 0.692 62 A CB -0.297 18.793 19.000 0.151 0.000 0.799 62 A HN 0.347 nan 8.150 nan 0.000 0.458 63 M N -0.362 119.093 119.600 -0.242 0.000 2.383 63 M HA 0.046 4.526 4.480 0.000 0.000 0.247 63 M C 1.583 177.786 176.300 -0.162 0.000 1.117 63 M CA 0.342 55.421 55.300 -0.369 0.000 0.995 63 M CB 0.168 32.473 32.600 -0.492 0.000 1.480 63 M HN 0.546 nan 8.290 nan 0.000 0.485 64 K N 0.132 120.477 120.400 -0.092 0.000 2.113 64 K HA -0.169 4.151 4.320 0.000 0.000 0.208 64 K C 0.611 177.183 176.600 -0.047 0.000 1.047 64 K CA 1.652 57.903 56.287 -0.061 0.000 0.928 64 K CB -0.184 32.293 32.500 -0.039 0.000 0.716 64 K HN 0.202 nan 8.250 nan 0.000 0.446 65 D N 0.979 121.362 120.400 -0.028 0.000 2.350 65 D HA 0.053 4.693 4.640 0.000 0.000 0.213 65 D C -0.124 176.174 176.300 -0.005 0.000 1.031 65 D CA 0.152 54.145 54.000 -0.011 0.000 0.861 65 D CB 0.398 41.203 40.800 0.008 0.000 0.926 65 D HN -0.007 nan 8.370 nan 0.000 0.520 66 V N 4.269 124.176 119.914 -0.012 0.000 2.521 66 V HA 0.109 4.229 4.120 0.000 0.000 0.286 66 V C -1.867 174.204 176.094 -0.038 0.000 1.034 66 V CA -1.110 61.196 62.300 0.011 0.000 1.045 66 V CB 0.919 32.772 31.823 0.050 0.000 0.974 66 V HN -0.002 nan 8.190 nan 0.000 0.480 67 P HA 0.216 nan 4.420 nan 0.000 0.274 67 P C -0.303 176.934 177.300 -0.105 0.000 1.231 67 P CA -0.467 62.594 63.100 -0.065 0.000 0.790 67 P CB 0.794 32.458 31.700 -0.060 0.000 0.951 68 E N 0.356 120.488 120.200 -0.113 0.000 2.338 68 E HA 0.345 4.695 4.350 0.000 0.000 0.272 68 E C 0.177 176.680 176.600 -0.163 0.000 1.029 68 E CA -0.514 55.793 56.400 -0.155 0.000 0.872 68 E CB 0.685 30.320 29.700 -0.109 0.000 1.015 68 E HN 0.461 nan 8.360 nan 0.000 0.417 69 A N 2.872 125.520 122.820 -0.286 0.000 2.498 69 A HA 0.247 4.567 4.320 0.000 0.000 0.239 69 A C 0.319 177.860 177.584 -0.072 0.000 1.068 69 A CA -0.006 51.835 52.037 -0.327 0.000 0.766 69 A CB 0.142 18.627 19.000 -0.859 0.000 1.003 69 A HN 0.627 nan 8.150 nan 0.000 0.497 70 T N -0.383 114.263 114.554 0.153 0.000 2.901 70 T HA 0.644 4.994 4.350 0.000 0.000 0.293 70 T C -2.413 172.504 174.700 0.362 0.000 1.084 70 T CA -1.645 60.624 62.100 0.281 0.000 1.008 70 T CB 1.673 70.609 68.868 0.112 0.000 1.170 70 T HN 0.212 nan 8.240 nan 0.000 0.509 71 P HA -0.029 nan 4.420 nan 0.000 0.216 71 P C 1.697 179.062 177.300 0.108 0.000 1.150 71 P CA 1.531 64.680 63.100 0.081 0.000 0.837 71 P CB -0.337 31.355 31.700 -0.013 0.000 0.786 72 A N 0.141 123.022 122.820 0.103 0.000 1.986 72 A HA -0.247 4.073 4.320 0.000 0.000 0.220 72 A C 2.011 179.691 177.584 0.161 0.000 1.171 72 A CA 2.018 54.116 52.037 0.102 0.000 0.640 72 A CB -1.349 17.688 19.000 0.063 0.000 0.811 72 A HN 0.155 nan 8.150 nan 0.000 0.451 73 D N -0.223 120.280 120.400 0.171 0.000 2.219 73 D HA -0.063 4.577 4.640 0.000 0.000 0.205 73 D C 1.883 178.418 176.300 0.392 0.000 0.970 73 D CA 0.963 55.098 54.000 0.225 0.000 0.851 73 D CB -0.086 40.800 40.800 0.142 0.000 0.943 73 D HN 0.497 nan 8.370 nan 0.000 0.488 74 L N 0.581 121.984 121.223 0.301 0.000 2.162 74 L HA -0.035 4.305 4.340 0.000 0.000 0.205 74 L C 2.519 179.484 176.870 0.159 0.000 1.086 74 L CA 0.600 55.585 54.840 0.242 0.000 0.778 74 L CB -0.341 41.804 42.059 0.143 0.000 0.928 74 L HN -0.053 nan 8.230 nan 0.000 0.446 75 E N 0.176 120.457 120.200 0.134 0.000 2.110 75 E HA -0.293 4.057 4.350 0.000 0.000 0.193 75 E C 2.124 178.815 176.600 0.151 0.000 0.988 75 E CA 1.587 58.047 56.400 0.100 0.000 0.804 75 E CB -0.198 29.550 29.700 0.081 0.000 0.745 75 E HN 0.480 nan 8.360 nan 0.000 0.458 76 W N 1.560 122.881 121.300 0.036 0.000 2.358 76 W HA 0.041 4.701 4.660 0.000 0.000 0.303 76 W C 0.646 177.195 176.519 0.049 0.000 1.208 76 W CA 1.168 58.537 57.345 0.040 0.000 1.274 76 W CB -0.338 29.149 29.460 0.045 0.000 1.138 76 W HN 0.044 nan 8.180 nan 0.000 0.515 77 A N 0.997 123.859 122.820 0.071 0.000 2.386 77 A HA 0.144 4.464 4.320 0.000 0.000 0.248 77 A C 0.766 178.217 177.584 -0.222 0.000 1.082 77 A CA 0.377 52.288 52.037 -0.209 0.000 0.789 77 A CB 0.394 19.508 19.000 0.190 0.000 1.025 77 A HN 0.482 nan 8.150 nan 0.000 0.490 78 E N 0.151 120.188 120.200 -0.271 0.000 2.372 78 E HA 0.325 4.675 4.350 0.000 0.000 0.201 78 E C 0.319 176.897 176.600 -0.037 0.000 0.938 78 E CA 0.656 56.972 56.400 -0.140 0.000 0.944 78 E CB 0.606 30.200 29.700 -0.177 0.000 0.937 78 E HN 0.740 nan 8.360 nan 0.000 0.495 79 A N 1.300 124.107 122.820 -0.021 0.000 2.371 79 A HA 0.672 4.992 4.320 0.000 0.000 0.311 79 A C -0.924 176.723 177.584 0.105 0.000 1.068 79 A CA -0.546 51.517 52.037 0.045 0.000 0.744 79 A CB 0.820 19.831 19.000 0.019 0.000 1.239 79 A HN 0.073 nan 8.150 nan 0.000 0.435 80 I N 1.890 122.544 120.570 0.141 0.000 2.509 80 I HA 0.528 4.698 4.170 0.000 0.000 0.293 80 I C -0.900 175.223 176.117 0.010 0.000 1.020 80 I CA -0.987 60.433 61.300 0.199 0.000 1.088 80 I CB 2.303 40.525 38.000 0.370 0.000 1.267 80 I HN 0.319 nan 8.210 nan 0.000 0.430 81 V N 5.745 125.709 119.914 0.083 0.000 2.531 81 V HA 0.449 4.569 4.120 0.000 0.000 0.301 81 V C -0.864 175.378 176.094 0.248 0.000 1.034 81 V CA -0.567 61.706 62.300 -0.045 0.000 0.865 81 V CB 1.810 33.632 31.823 -0.002 0.000 0.995 81 V HN 0.339 nan 8.190 nan 0.000 0.424 82 F N 2.410 122.211 119.950 -0.248 0.000 2.436 82 F HA 0.709 5.236 4.527 0.000 0.000 0.340 82 F C 0.484 176.279 175.800 -0.008 0.000 1.113 82 F CA -0.776 57.223 58.000 -0.001 0.000 1.022 82 F CB 2.067 41.164 39.000 0.161 0.000 1.128 82 F HN 0.429 nan 8.300 nan 0.000 0.466 83 S N 2.380 118.188 115.700 0.181 0.000 2.594 83 S HA 0.670 5.140 4.470 0.000 0.000 0.296 83 S C -1.017 173.674 174.600 0.152 0.000 1.124 83 S CA -0.319 57.968 58.200 0.146 0.000 1.011 83 S CB 1.199 64.482 63.200 0.138 0.000 1.016 83 S HN 0.644 nan 8.310 nan 0.000 0.485 84 S N 4.869 120.649 115.700 0.133 0.000 2.541 84 S HA 0.761 5.231 4.470 0.000 0.000 0.280 84 S C -2.972 171.691 174.600 0.105 0.000 1.112 84 S CA -1.511 56.774 58.200 0.141 0.000 0.925 84 S CB 1.660 64.929 63.200 0.114 0.000 1.067 84 S HN 0.577 nan 8.310 nan 0.000 0.479 85 P HA 0.147 nan 4.420 nan 0.000 0.272 85 P C -0.242 177.072 177.300 0.023 0.000 1.230 85 P CA -0.121 63.007 63.100 0.047 0.000 0.788 85 P CB 0.274 31.992 31.700 0.029 0.000 0.949 86 T N 1.322 115.870 114.554 -0.010 0.000 2.913 86 T HA 0.241 4.591 4.350 0.000 0.000 0.297 86 T C -0.059 174.581 174.700 -0.100 0.000 1.029 86 T CA -0.218 61.864 62.100 -0.029 0.000 1.104 86 T CB -0.214 68.643 68.868 -0.019 0.000 0.964 86 T HN 0.292 nan 8.240 nan 0.000 0.532 87 R N 3.265 123.703 120.500 -0.103 0.000 2.412 87 R HA 0.413 4.753 4.340 0.000 0.000 0.304 87 R C -0.674 175.562 176.300 -0.107 0.000 1.066 87 R CA -0.550 55.409 56.100 -0.234 0.000 0.923 87 R CB -0.215 30.003 30.300 -0.136 0.000 1.156 87 R HN 0.741 nan 8.270 nan 0.000 0.513 88 F N 2.750 122.700 119.950 0.001 0.000 3.027 88 F HA -0.231 4.296 4.527 -0.000 0.000 0.276 88 F C 1.332 177.134 175.800 0.004 0.000 0.967 88 F CA 1.353 59.355 58.000 0.002 0.000 0.929 88 F CB -1.643 37.357 39.000 -0.001 0.000 0.873 88 F HN 0.925 nan 8.300 nan 0.000 0.787 89 G N -1.351 107.513 108.800 0.108 0.000 2.162 89 G HA2 0.059 4.019 3.960 0.000 0.000 0.260 89 G HA3 0.059 4.019 3.960 0.000 0.000 0.260 89 G C 0.602 175.540 174.900 0.063 0.000 0.976 89 G CA 0.194 45.341 45.100 0.078 0.000 0.655 89 G HN 1.511 nan 8.290 nan 0.000 0.533 90 G N -1.109 107.731 108.800 0.067 0.000 2.816 90 G HA2 0.890 4.850 3.960 0.000 0.000 0.288 90 G HA3 0.890 4.850 3.960 0.000 0.000 0.288 90 G C 0.113 175.034 174.900 0.036 0.000 1.334 90 G CA 0.150 45.281 45.100 0.051 0.000 0.978 90 G HN 1.411 nan 8.290 nan 0.000 0.493 91 A N -0.285 122.555 122.820 0.034 0.000 2.313 91 A HA 0.645 4.965 4.320 0.000 0.000 0.261 91 A C 1.130 178.711 177.584 -0.004 0.000 1.090 91 A CA 0.412 52.467 52.037 0.030 0.000 0.807 91 A CB -0.209 18.824 19.000 0.056 0.000 1.055 91 A HN 1.540 nan 8.150 nan 0.000 0.492 92 T N -0.629 113.900 114.554 -0.042 0.000 2.900 92 T HA 0.257 4.607 4.350 0.000 0.000 0.307 92 T C 1.334 175.960 174.700 -0.124 0.000 1.065 92 T CA 0.129 62.155 62.100 -0.124 0.000 1.105 92 T CB 0.660 69.356 68.868 -0.287 0.000 0.979 92 T HN 1.268 nan 8.240 nan 0.000 0.544 93 S N 1.666 117.297 115.700 -0.115 0.000 2.419 93 S HA -0.236 4.234 4.470 0.000 0.000 0.235 93 S C 1.849 176.376 174.600 -0.122 0.000 1.019 93 S CA 0.944 59.094 58.200 -0.082 0.000 0.982 93 S CB -0.635 62.536 63.200 -0.047 0.000 0.789 93 S HN 0.773 nan 8.310 nan 0.000 0.490 94 Q N 0.802 120.448 119.800 -0.257 0.000 2.050 94 Q HA 0.043 4.383 4.340 0.000 0.000 0.202 94 Q C 2.252 178.145 176.000 -0.179 0.000 0.980 94 Q CA 1.801 57.422 55.803 -0.303 0.000 0.840 94 Q CB -0.515 27.785 28.738 -0.730 0.000 0.898 94 Q HN 0.641 nan 8.270 nan 0.000 0.424 95 M N 0.113 119.602 119.600 -0.185 0.000 2.117 95 M HA -0.092 4.388 4.480 0.000 0.000 0.262 95 M C 1.385 177.722 176.300 0.061 0.000 1.065 95 M CA 1.592 56.869 55.300 -0.038 0.000 1.114 95 M CB 0.085 32.673 32.600 -0.018 0.000 1.361 95 M HN -0.084 nan 8.290 nan 0.000 0.408 96 R N 0.407 120.920 120.500 0.022 0.000 2.152 96 R HA 0.060 4.400 4.340 0.000 0.000 0.232 96 R C 2.212 178.532 176.300 0.033 0.000 1.117 96 R CA 1.360 57.482 56.100 0.037 0.000 0.981 96 R CB -1.734 28.568 30.300 0.004 0.000 0.870 96 R HN 0.576 nan 8.270 nan 0.000 0.451 97 A N 0.470 123.305 122.820 0.025 0.000 1.898 97 A HA -0.147 4.173 4.320 0.000 0.000 0.216 97 A C 1.998 179.627 177.584 0.075 0.000 1.181 97 A CA 0.960 53.015 52.037 0.030 0.000 0.620 97 A CB -0.587 18.421 19.000 0.014 0.000 0.819 97 A HN 0.278 nan 8.150 nan 0.000 0.442 98 F N 0.789 120.719 119.950 -0.035 0.000 2.075 98 F HA -0.146 4.381 4.527 0.000 0.000 0.297 98 F C 1.925 177.752 175.800 0.044 0.000 1.113 98 F CA 1.580 59.569 58.000 -0.019 0.000 1.218 98 F CB -0.488 38.469 39.000 -0.071 0.000 0.984 98 F HN 0.169 nan 8.300 nan 0.000 0.472 99 I N 0.589 121.141 120.570 -0.030 0.000 2.185 99 I HA -0.369 3.801 4.170 0.000 0.000 0.246 99 I C 1.856 177.918 176.117 -0.091 0.000 1.088 99 I CA 1.871 63.166 61.300 -0.009 0.000 1.347 99 I CB -0.632 37.490 38.000 0.204 0.000 1.041 99 I HN 0.120 nan 8.210 nan 0.000 0.415 100 D N -0.046 120.314 120.400 -0.067 0.000 2.263 100 D HA -0.134 4.506 4.640 0.000 0.000 0.208 100 D C 2.167 178.413 176.300 -0.089 0.000 0.971 100 D CA 1.634 55.593 54.000 -0.069 0.000 0.867 100 D CB -0.267 40.508 40.800 -0.042 0.000 0.929 100 D HN 0.440 nan 8.370 nan 0.000 0.492 101 T N -2.042 112.427 114.554 -0.142 0.000 3.113 101 T HA 0.042 4.392 4.350 0.000 0.000 0.256 101 T C 1.689 176.291 174.700 -0.163 0.000 1.131 101 T CA 0.100 62.121 62.100 -0.133 0.000 1.074 101 T CB -0.301 68.496 68.868 -0.119 0.000 0.944 101 T HN 0.132 nan 8.240 nan 0.000 0.516 102 L N 0.741 121.835 121.223 -0.214 0.000 2.627 102 L HA 0.353 4.693 4.340 0.000 0.000 0.233 102 L C 2.634 179.475 176.870 -0.048 0.000 1.144 102 L CA 0.130 54.848 54.840 -0.203 0.000 0.892 102 L CB -0.583 41.277 42.059 -0.331 0.000 1.039 102 L HN 0.410 nan 8.230 nan 0.000 0.442 103 G N 0.633 109.440 108.800 0.011 0.000 2.418 103 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 103 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 103 G C 1.572 176.592 174.900 0.201 0.000 1.158 103 G CA 0.777 45.968 45.100 0.151 0.000 0.771 103 G HN 0.453 nan 8.290 nan 0.000 0.545 104 G N 0.891 109.741 108.800 0.083 0.000 2.459 104 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 104 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 104 G C 1.710 176.630 174.900 0.033 0.000 1.183 104 G CA 1.032 46.163 45.100 0.050 0.000 0.776 104 G HN 0.317 nan 8.290 nan 0.000 0.552 105 L N -0.756 120.474 121.223 0.012 0.000 2.046 105 L HA 0.056 4.396 4.340 0.000 0.000 0.208 105 L C 2.374 179.246 176.870 0.004 0.000 1.077 105 L CA 1.207 56.034 54.840 -0.022 0.000 0.747 105 L CB -1.018 40.995 42.059 -0.077 0.000 0.896 105 L HN 0.566 nan 8.230 nan 0.000 0.432 106 W N 0.027 121.252 121.300 -0.126 0.000 2.338 106 W HA -0.219 4.441 4.660 -0.000 0.000 0.304 106 W C 2.621 179.130 176.519 -0.017 0.000 1.212 106 W CA 1.852 59.156 57.345 -0.069 0.000 1.264 106 W CB -0.393 29.058 29.460 -0.014 0.000 1.142 106 W HN 0.022 nan 8.180 nan 0.000 0.512 107 S N 0.257 115.850 115.700 -0.178 0.000 2.370 107 S HA -0.219 4.251 4.470 0.000 0.000 0.226 107 S C 1.721 176.127 174.600 -0.324 0.000 1.033 107 S CA 1.817 59.776 58.200 -0.402 0.000 1.011 107 S CB -0.776 62.360 63.200 -0.106 0.000 0.852 107 S HN 0.296 nan 8.310 nan 0.000 0.457 108 S N 0.317 115.909 115.700 -0.181 0.000 2.603 108 S HA 0.260 4.730 4.470 0.000 0.000 0.229 108 S C 1.402 175.913 174.600 -0.147 0.000 0.972 108 S CA 0.467 58.586 58.200 -0.136 0.000 0.935 108 S CB -0.294 62.860 63.200 -0.076 0.000 0.769 108 S HN 0.759 nan 8.310 nan 0.000 0.536 109 G N 1.761 110.433 108.800 -0.212 0.000 2.305 109 G HA2 -0.320 3.640 3.960 0.000 0.000 0.287 109 G HA3 -0.320 3.640 3.960 0.000 0.000 0.287 109 G C 0.551 175.405 174.900 -0.076 0.000 1.036 109 G CA 0.695 45.701 45.100 -0.157 0.000 0.887 109 G HN 0.451 nan 8.290 nan 0.000 0.505 110 K N -0.956 119.403 120.400 -0.068 0.000 2.404 110 K HA 0.480 4.800 4.320 0.000 0.000 0.194 110 K C 1.998 178.571 176.600 -0.044 0.000 1.023 110 K CA 0.210 56.469 56.287 -0.046 0.000 1.094 110 K CB 0.086 32.560 32.500 -0.044 0.000 0.841 110 K HN 0.478 nan 8.250 nan 0.000 0.523 111 L N -0.019 121.177 121.223 -0.045 0.000 2.693 111 L HA 0.354 4.694 4.340 0.000 0.000 0.235 111 L C 0.339 177.259 176.870 0.082 0.000 1.127 111 L CA -0.545 54.266 54.840 -0.049 0.000 0.914 111 L CB 0.375 42.271 42.059 -0.272 0.000 1.193 111 L HN -0.008 nan 8.230 nan 0.000 0.502 112 A N 0.482 123.347 122.820 0.075 0.000 2.498 112 A HA 0.163 4.483 4.320 0.000 0.000 0.239 112 A C 0.869 178.498 177.584 0.075 0.000 1.068 112 A CA 0.112 52.204 52.037 0.092 0.000 0.766 112 A CB -0.009 19.021 19.000 0.050 0.000 1.003 112 A HN 0.587 nan 8.150 nan 0.000 0.497 113 N N -0.692 118.060 118.700 0.087 0.000 2.909 113 N HA -0.145 4.595 4.740 0.000 0.000 0.242 113 N C -0.497 175.056 175.510 0.071 0.000 0.975 113 N CA 1.719 54.809 53.050 0.067 0.000 0.921 113 N CB -1.321 37.188 38.487 0.038 0.000 1.112 113 N HN 0.821 nan 8.380 nan 0.000 0.581 114 K N 1.681 122.142 120.400 0.102 0.000 2.249 114 K HA 0.246 4.566 4.320 0.000 0.000 0.280 114 K C 0.957 177.653 176.600 0.161 0.000 1.033 114 K CA -0.048 56.306 56.287 0.113 0.000 0.946 114 K CB 0.705 33.285 32.500 0.134 0.000 1.005 114 K HN 0.189 nan 8.250 nan 0.000 0.469 115 T N -0.461 114.173 114.554 0.134 0.000 2.868 115 T HA 0.377 4.727 4.350 0.000 0.000 0.292 115 T C -0.448 174.401 174.700 0.248 0.000 1.028 115 T CA -0.527 61.669 62.100 0.160 0.000 1.059 115 T CB 0.356 69.280 68.868 0.094 0.000 0.991 115 T HN 0.457 nan 8.240 nan 0.000 0.531 116 F N 1.326 121.322 119.950 0.076 0.000 2.596 116 F HA 0.567 5.094 4.527 0.000 0.000 0.311 116 F C -0.519 175.330 175.800 0.081 0.000 1.116 116 F CA -0.224 57.805 58.000 0.047 0.000 0.957 116 F CB 1.892 40.886 39.000 -0.009 0.000 1.250 116 F HN 1.108 nan 8.300 nan 0.000 0.444 117 S N 4.065 119.335 115.700 -0.717 0.000 2.671 117 S HA 0.999 5.469 4.470 0.000 0.000 0.277 117 S C -1.498 172.579 174.600 -0.873 0.000 1.165 117 S CA -0.359 57.555 58.200 -0.477 0.000 0.822 117 S CB 1.590 64.761 63.200 -0.048 0.000 1.150 117 S HN 1.464 nan 8.310 nan 0.000 0.479 118 A N 0.721 123.263 122.820 -0.463 0.000 2.556 118 A HA 0.893 5.213 4.320 0.000 0.000 0.294 118 A C -1.007 176.538 177.584 -0.065 0.000 1.091 118 A CA -0.968 50.875 52.037 -0.324 0.000 0.704 118 A CB 1.480 20.237 19.000 -0.406 0.000 1.300 118 A HN 0.909 nan 8.150 nan 0.000 0.406 119 M N 0.313 119.909 119.600 -0.008 0.000 2.631 119 M HA 0.712 5.192 4.480 0.000 0.000 0.288 119 M C -0.388 175.943 176.300 0.051 0.000 1.260 119 M CA -0.539 54.779 55.300 0.029 0.000 0.842 119 M CB 2.484 35.093 32.600 0.013 0.000 1.743 119 M HN 0.768 nan 8.290 nan 0.000 0.461 120 T N 0.195 114.779 114.554 0.051 0.000 2.762 120 T HA 0.770 5.120 4.350 0.000 0.000 0.301 120 T C -1.784 172.937 174.700 0.035 0.000 1.299 120 T CA -0.475 61.657 62.100 0.053 0.000 1.005 120 T CB 1.847 70.752 68.868 0.062 0.000 1.377 120 T HN 0.912 nan 8.240 nan 0.000 0.504 121 S N 0.506 116.223 115.700 0.028 0.000 2.564 121 S HA 0.945 5.415 4.470 0.000 0.000 0.274 121 S C -0.877 173.722 174.600 -0.001 0.000 1.124 121 S CA -0.420 57.786 58.200 0.010 0.000 0.869 121 S CB 1.614 64.813 63.200 -0.003 0.000 1.105 121 S HN 1.368 nan 8.310 nan 0.000 0.472 122 A N 0.963 123.779 122.820 -0.007 0.000 2.594 122 A HA 0.698 5.018 4.320 0.000 0.000 0.291 122 A C 0.075 177.646 177.584 -0.022 0.000 1.105 122 A CA -0.820 51.205 52.037 -0.020 0.000 0.694 122 A CB 1.078 20.073 19.000 -0.008 0.000 1.291 122 A HN 0.820 nan 8.150 nan 0.000 0.410 123 Q N 0.116 119.896 119.800 -0.033 0.000 2.398 123 Q HA 0.071 4.411 4.340 0.000 0.000 0.204 123 Q C -0.225 175.768 176.000 -0.011 0.000 0.932 123 Q CA 0.536 56.324 55.803 -0.026 0.000 0.916 123 Q CB 0.148 28.864 28.738 -0.037 0.000 1.024 123 Q HN 0.645 nan 8.270 nan 0.000 0.504 124 N N -0.308 118.390 118.700 -0.004 0.000 2.370 124 N HA 0.116 4.856 4.740 0.000 0.000 0.303 124 N C 0.676 176.196 175.510 0.016 0.000 1.103 124 N CA -0.155 52.900 53.050 0.009 0.000 0.848 124 N CB 2.323 40.818 38.487 0.014 0.000 1.235 124 N HN -0.188 nan 8.380 nan 0.000 0.496 125 V N 2.100 122.026 119.914 0.021 0.000 2.343 125 V HA -0.196 3.924 4.120 0.000 0.000 0.247 125 V C 1.048 177.166 176.094 0.039 0.000 1.051 125 V CA 1.624 63.941 62.300 0.029 0.000 1.036 125 V CB -0.546 31.295 31.823 0.030 0.000 0.654 125 V HN 0.660 nan 8.190 nan 0.000 0.451 126 N N 0.118 118.842 118.700 0.040 0.000 2.279 126 N HA 0.217 4.957 4.740 0.000 0.000 0.226 126 N C 1.092 176.630 175.510 0.047 0.000 1.126 126 N CA 0.347 53.426 53.050 0.048 0.000 0.846 126 N CB 0.513 39.029 38.487 0.047 0.000 1.050 126 N HN 0.447 nan 8.380 nan 0.000 0.502 127 G N 0.021 108.844 108.800 0.039 0.000 3.678 127 G HA2 0.408 4.368 3.960 0.000 0.000 0.287 127 G HA3 0.408 4.368 3.960 0.000 0.000 0.287 127 G C 0.878 175.800 174.900 0.037 0.000 1.280 127 G CA -0.101 45.020 45.100 0.036 0.000 1.118 127 G HN 0.281 nan 8.290 nan 0.000 0.563 128 G N -0.387 108.442 108.800 0.048 0.000 2.138 128 G HA2 -0.237 3.723 3.960 0.000 0.000 0.193 128 G HA3 -0.237 3.723 3.960 0.000 0.000 0.193 128 G C 0.870 175.802 174.900 0.053 0.000 0.998 128 G CA 0.181 45.311 45.100 0.049 0.000 0.668 128 G HN 0.495 nan 8.290 nan 0.000 0.516 129 Q N -0.503 119.333 119.800 0.061 0.000 2.436 129 Q HA 0.049 4.389 4.340 0.000 0.000 0.209 129 Q C 2.040 178.110 176.000 0.117 0.000 0.965 129 Q CA 1.348 57.196 55.803 0.075 0.000 0.910 129 Q CB 0.147 28.925 28.738 0.067 0.000 0.980 129 Q HN 0.789 nan 8.270 nan 0.000 0.491 130 E N -0.423 119.852 120.200 0.124 0.000 2.228 130 E HA -0.058 4.292 4.350 0.000 0.000 0.197 130 E C 2.046 178.668 176.600 0.037 0.000 0.909 130 E CA 1.167 57.664 56.400 0.163 0.000 0.911 130 E CB 0.268 30.100 29.700 0.221 0.000 0.887 130 E HN 0.312 nan 8.360 nan 0.000 0.481 131 T N -0.661 113.909 114.554 0.026 0.000 2.867 131 T HA -0.096 4.254 4.350 0.000 0.000 0.268 131 T C 2.032 176.743 174.700 0.017 0.000 1.057 131 T CA 1.493 63.592 62.100 -0.003 0.000 1.136 131 T CB -0.542 68.335 68.868 0.013 0.000 0.874 131 T HN -0.070 nan 8.240 nan 0.000 0.466 132 T N 2.596 117.175 114.554 0.042 0.000 2.746 132 T HA 0.100 4.450 4.350 0.000 0.000 0.267 132 T C 1.890 176.627 174.700 0.063 0.000 1.039 132 T CA 1.260 63.389 62.100 0.050 0.000 1.142 132 T CB -0.529 68.371 68.868 0.052 0.000 0.866 132 T HN 0.313 nan 8.240 nan 0.000 0.444 133 L N 0.893 122.170 121.223 0.089 0.000 2.083 133 L HA -0.157 4.183 4.340 0.000 0.000 0.209 133 L C 2.929 179.917 176.870 0.197 0.000 1.083 133 L CA 1.395 56.322 54.840 0.145 0.000 0.752 133 L CB -0.609 41.604 42.059 0.256 0.000 0.899 133 L HN 0.326 nan 8.230 nan 0.000 0.433 134 Q N -0.476 119.373 119.800 0.082 0.000 2.050 134 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 134 Q C 2.246 178.274 176.000 0.048 0.000 0.980 134 Q CA 2.258 58.081 55.803 0.034 0.000 0.840 134 Q CB -0.092 28.578 28.738 -0.114 0.000 0.898 134 Q HN 0.358 nan 8.270 nan 0.000 0.424 135 T N 0.168 114.730 114.554 0.014 0.000 2.867 135 T HA -0.054 4.296 4.350 0.000 0.000 0.268 135 T C 1.809 176.479 174.700 -0.049 0.000 1.057 135 T CA 0.890 62.978 62.100 -0.019 0.000 1.136 135 T CB -0.103 68.757 68.868 -0.013 0.000 0.874 135 T HN 0.287 nan 8.240 nan 0.000 0.466 136 L N -0.701 120.513 121.223 -0.015 0.000 2.056 136 L HA -0.025 4.315 4.340 0.000 0.000 0.207 136 L C 2.372 179.098 176.870 -0.240 0.000 1.078 136 L CA 1.423 56.233 54.840 -0.050 0.000 0.749 136 L CB -0.615 41.498 42.059 0.089 0.000 0.901 136 L HN 0.281 nan 8.230 nan 0.000 0.433 137 Y N -0.851 119.432 120.300 -0.029 0.000 2.181 137 Y HA -0.256 4.294 4.550 0.000 0.000 0.288 137 Y C 2.671 178.404 175.900 -0.279 0.000 1.146 137 Y CA 1.152 59.183 58.100 -0.115 0.000 1.164 137 Y CB -0.298 38.159 38.460 -0.006 0.000 0.982 137 Y HN 0.105 nan 8.280 nan 0.000 0.515 138 M N -0.872 118.691 119.600 -0.062 0.000 2.117 138 M HA -0.189 4.291 4.480 0.000 0.000 0.262 138 M C 2.130 178.291 176.300 -0.232 0.000 1.065 138 M CA 1.620 56.862 55.300 -0.097 0.000 1.114 138 M CB -1.687 30.878 32.600 -0.059 0.000 1.361 138 M HN 0.167 nan 8.290 nan 0.000 0.408 139 T N 1.519 115.822 114.554 -0.418 0.000 2.635 139 T HA -0.150 4.200 4.350 0.000 0.000 0.267 139 T C 1.854 175.843 174.700 -1.186 0.000 1.040 139 T CA 2.076 63.758 62.100 -0.697 0.000 1.156 139 T CB -0.422 68.100 68.868 -0.576 0.000 0.863 139 T HN 0.517 nan 8.240 nan 0.000 0.430 140 A N 1.191 123.120 122.820 -1.486 0.000 2.024 140 A HA -0.086 4.234 4.320 0.000 0.000 0.220 140 A C 2.298 179.434 177.584 -0.747 0.000 1.164 140 A CA 1.532 52.531 52.037 -1.729 0.000 0.643 140 A CB -0.705 17.132 19.000 -1.939 0.000 0.806 140 A HN 0.515 nan 8.150 nan 0.000 0.451 141 M N -1.476 117.879 119.600 -0.409 0.000 2.296 141 M HA -0.117 4.363 4.480 0.000 0.000 0.265 141 M C 1.776 178.042 176.300 -0.056 0.000 1.064 141 M CA 1.099 56.312 55.300 -0.145 0.000 1.109 141 M CB -0.618 31.934 32.600 -0.080 0.000 1.396 141 M HN 0.533 nan 8.290 nan 0.000 0.430 142 H N -1.415 117.518 119.070 -0.228 0.000 2.495 142 H HA -0.123 4.433 4.556 0.000 0.000 0.287 142 H C 1.285 176.805 175.328 0.319 0.000 1.033 142 H CA 0.876 56.916 56.048 -0.015 0.000 1.307 142 H CB 0.167 29.827 29.762 -0.170 0.000 1.401 142 H HN 0.510 nan 8.280 nan 0.000 0.555 143 W N 0.155 121.555 121.300 0.167 0.000 3.139 143 W HA 0.220 4.880 4.660 -0.000 0.000 0.260 143 W C 1.500 178.085 176.519 0.111 0.000 1.312 143 W CA 0.750 58.205 57.345 0.183 0.000 1.606 143 W CB -0.514 28.970 29.460 0.039 0.000 1.118 143 W HN 0.221 nan 8.180 nan 0.000 0.675 144 G N 0.555 109.509 108.800 0.257 0.000 2.198 144 G HA2 -0.100 3.860 3.960 0.000 0.000 0.260 144 G HA3 -0.100 3.860 3.960 0.000 0.000 0.260 144 G C 0.625 175.610 174.900 0.143 0.000 1.025 144 G CA 0.036 45.225 45.100 0.148 0.000 0.769 144 G HN 0.466 nan 8.290 nan 0.000 0.507 145 A N -1.020 121.895 122.820 0.159 0.000 2.406 145 A HA 0.633 4.953 4.320 0.000 0.000 0.243 145 A C 0.654 178.305 177.584 0.112 0.000 1.082 145 A CA 0.432 52.565 52.037 0.160 0.000 0.786 145 A CB 0.873 19.964 19.000 0.151 0.000 1.029 145 A HN 1.186 nan 8.150 nan 0.000 0.495 146 V N 2.726 122.720 119.914 0.134 0.000 2.333 146 V HA 0.238 4.358 4.120 0.000 0.000 0.274 146 V C -0.060 176.128 176.094 0.157 0.000 1.028 146 V CA -0.101 62.266 62.300 0.111 0.000 0.851 146 V CB 0.602 32.476 31.823 0.085 0.000 1.000 146 V HN 0.632 nan 8.190 nan 0.000 0.456 147 L N 5.232 126.546 121.223 0.152 0.000 2.290 147 L HA 0.486 4.826 4.340 0.000 0.000 0.284 147 L C 0.650 177.610 176.870 0.150 0.000 1.078 147 L CA -0.152 54.830 54.840 0.235 0.000 0.815 147 L CB 1.283 43.475 42.059 0.222 0.000 1.162 147 L HN 0.751 nan 8.230 nan 0.000 0.435 148 T N -0.132 114.528 114.554 0.178 0.000 3.444 148 T HA 0.345 4.695 4.350 0.000 0.000 0.265 148 T C -2.219 172.525 174.700 0.074 0.000 1.537 148 T CA -1.652 60.498 62.100 0.084 0.000 1.530 148 T CB 0.229 69.129 68.868 0.052 0.000 0.958 148 T HN 0.282 nan 8.240 nan 0.000 0.684 149 P HA 0.231 nan 4.420 nan 0.000 0.272 149 P C -1.804 175.478 177.300 -0.030 0.000 1.223 149 P CA -1.247 61.865 63.100 0.021 0.000 0.784 149 P CB 1.070 32.693 31.700 -0.128 0.000 0.923 150 P HA -0.124 nan 4.420 nan 0.000 0.220 150 P C 1.092 178.339 177.300 -0.088 0.000 1.148 150 P CA 1.469 64.537 63.100 -0.053 0.000 0.803 150 P CB -0.348 31.331 31.700 -0.034 0.000 0.782 151 G N 0.695 109.374 108.800 -0.203 0.000 2.574 151 G HA2 -0.297 3.663 3.960 0.000 0.000 0.282 151 G HA3 -0.297 3.663 3.960 0.000 0.000 0.282 151 G C -0.367 174.222 174.900 -0.520 0.000 1.257 151 G CA 0.300 45.219 45.100 -0.301 0.000 0.956 151 G HN 0.307 nan 8.290 nan 0.000 0.560 152 Y N 1.518 121.689 120.300 -0.216 0.000 2.781 152 Y HA 0.397 4.947 4.550 -0.000 0.000 0.326 152 Y C 2.282 178.034 175.900 -0.247 0.000 1.019 152 Y CA 0.599 58.457 58.100 -0.404 0.000 1.372 152 Y CB 0.331 38.455 38.460 -0.560 0.000 1.260 152 Y HN 0.683 nan 8.280 nan 0.000 0.546 153 T N -4.113 110.427 114.554 -0.024 0.000 3.113 153 T HA 0.025 4.375 4.350 0.000 0.000 0.256 153 T C 0.162 174.791 174.700 -0.118 0.000 1.131 153 T CA 0.411 62.537 62.100 0.044 0.000 1.074 153 T CB 0.084 69.060 68.868 0.181 0.000 0.944 153 T HN 0.196 nan 8.240 nan 0.000 0.516 154 D N -0.262 119.917 120.400 -0.368 0.000 2.819 154 D HA 0.255 4.895 4.640 0.000 0.000 0.232 154 D C 0.645 176.828 176.300 -0.195 0.000 1.160 154 D CA -0.708 53.036 54.000 -0.426 0.000 0.858 154 D CB 1.919 42.144 40.800 -0.958 0.000 1.610 154 D HN -0.007 nan 8.370 nan 0.000 0.481 155 E N 1.686 121.873 120.200 -0.020 0.000 2.209 155 E HA -0.149 4.201 4.350 0.000 0.000 0.196 155 E C 1.524 178.195 176.600 0.118 0.000 0.993 155 E CA 0.645 57.152 56.400 0.179 0.000 0.819 155 E CB 0.290 30.071 29.700 0.136 0.000 0.745 155 E HN 0.300 nan 8.360 nan 0.000 0.477 156 V N 1.067 120.970 119.914 -0.018 0.000 2.759 156 V HA -0.204 3.916 4.120 0.000 0.000 0.256 156 V C 1.991 178.068 176.094 -0.027 0.000 1.080 156 V CA 0.735 63.026 62.300 -0.014 0.000 1.101 156 V CB -0.291 31.508 31.823 -0.041 0.000 0.698 156 V HN 0.308 nan 8.190 nan 0.000 0.477 157 I N -0.467 120.038 120.570 -0.109 0.000 2.179 157 I HA -0.180 3.990 4.170 0.000 0.000 0.242 157 I C 2.335 178.409 176.117 -0.071 0.000 1.088 157 I CA 1.814 63.018 61.300 -0.160 0.000 1.357 157 I CB -1.493 36.302 38.000 -0.342 0.000 1.051 157 I HN 0.280 nan 8.210 nan 0.000 0.409 158 F N 1.645 121.651 119.950 0.094 0.000 2.091 158 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 158 F C 2.511 178.338 175.800 0.044 0.000 1.103 158 F CA 1.485 59.545 58.000 0.099 0.000 1.228 158 F CB -0.935 38.101 39.000 0.060 0.000 0.984 158 F HN 0.083 nan 8.300 nan 0.000 0.477 159 K N -0.157 120.368 120.400 0.207 0.000 2.209 159 K HA -0.113 4.207 4.320 0.000 0.000 0.204 159 K C 1.757 178.401 176.600 0.073 0.000 1.048 159 K CA 1.526 57.880 56.287 0.111 0.000 0.940 159 K CB -0.419 32.124 32.500 0.072 0.000 0.729 159 K HN 0.319 nan 8.250 nan 0.000 0.451 160 S N -1.039 114.695 115.700 0.057 0.000 2.634 160 S HA 0.225 4.695 4.470 0.000 0.000 0.221 160 S C 1.121 175.743 174.600 0.036 0.000 0.952 160 S CA 0.142 58.361 58.200 0.031 0.000 0.930 160 S CB 0.676 63.881 63.200 0.008 0.000 0.780 160 S HN 0.421 nan 8.310 nan 0.000 0.498 161 G N 0.357 109.197 108.800 0.066 0.000 2.201 161 G HA2 0.108 4.068 3.960 0.000 0.000 0.212 161 G HA3 0.108 4.068 3.960 0.000 0.000 0.212 161 G C 0.825 175.781 174.900 0.093 0.000 0.994 161 G CA -0.117 45.026 45.100 0.071 0.000 0.644 161 G HN 1.809 nan 8.290 nan 0.000 0.508 162 G N -0.235 108.618 108.800 0.089 0.000 2.324 162 G HA2 -0.204 3.756 3.960 0.000 0.000 0.292 162 G HA3 -0.204 3.756 3.960 0.000 0.000 0.292 162 G C -0.174 174.697 174.900 -0.049 0.000 1.079 162 G CA 0.681 45.857 45.100 0.127 0.000 1.026 162 G HN 1.308 nan 8.290 nan 0.000 0.506 163 N N 0.762 119.355 118.700 -0.177 0.000 2.500 163 N HA 0.358 5.098 4.740 0.000 0.000 0.236 163 N C -0.507 174.715 175.510 -0.479 0.000 1.022 163 N CA -1.993 50.906 53.050 -0.251 0.000 0.935 163 N CB 1.569 40.011 38.487 -0.074 0.000 1.147 163 N HN 0.179 nan 8.380 nan 0.000 0.512 164 P HA -0.066 nan 4.420 nan 0.000 0.225 164 P C 0.720 177.748 177.300 -0.454 0.000 1.156 164 P CA 0.956 63.549 63.100 -0.846 0.000 0.787 164 P CB 0.098 31.204 31.700 -0.991 0.000 0.802 165 Y N 0.440 120.652 120.300 -0.146 0.000 2.373 165 Y HA 0.205 4.755 4.550 -0.000 0.000 0.293 165 Y C 1.664 177.616 175.900 0.088 0.000 1.129 165 Y CA 0.412 58.477 58.100 -0.058 0.000 1.226 165 Y CB -0.227 38.249 38.460 0.026 0.000 1.000 165 Y HN 0.048 nan 8.280 nan 0.000 0.549 166 G N -1.034 107.855 108.800 0.148 0.000 2.347 166 G HA2 0.403 4.363 3.960 0.000 0.000 0.303 166 G HA3 0.403 4.363 3.960 0.000 0.000 0.303 166 G C -1.622 173.312 174.900 0.056 0.000 1.481 166 G CA -0.791 44.385 45.100 0.126 0.000 0.914 166 G HN 0.231 nan 8.290 nan 0.000 0.638 167 A N 0.141 122.979 122.820 0.030 0.000 2.546 167 A HA 0.609 4.929 4.320 0.000 0.000 0.243 167 A C 0.939 178.540 177.584 0.028 0.000 1.063 167 A CA 1.058 53.103 52.037 0.012 0.000 0.757 167 A CB -0.147 18.853 19.000 0.001 0.000 0.991 167 A HN 2.296 nan 8.150 nan 0.000 0.503 168 S N 1.519 117.233 115.700 0.023 0.000 2.614 168 S HA 0.636 5.106 4.470 0.000 0.000 0.288 168 S C -0.943 173.668 174.600 0.018 0.000 1.137 168 S CA -0.658 57.561 58.200 0.031 0.000 0.992 168 S CB 1.397 64.628 63.200 0.052 0.000 1.026 168 S HN 0.820 nan 8.310 nan 0.000 0.486 169 V N 2.752 122.673 119.914 0.012 0.000 2.555 169 V HA 0.508 4.628 4.120 0.000 0.000 0.302 169 V C 0.096 176.192 176.094 0.002 0.000 1.038 169 V CA -0.590 61.711 62.300 0.002 0.000 0.887 169 V CB 2.126 33.944 31.823 -0.009 0.000 0.991 169 V HN 1.017 nan 8.190 nan 0.000 0.434 170 T N 4.600 119.155 114.554 0.002 0.000 2.727 170 T HA 0.398 4.748 4.350 0.000 0.000 0.295 170 T C 0.406 175.101 174.700 -0.009 0.000 0.915 170 T CA -0.029 62.071 62.100 -0.000 0.000 1.066 170 T CB 0.747 69.618 68.868 0.004 0.000 0.891 170 T HN 0.889 nan 8.240 nan 0.000 0.516 171 A N 4.390 127.200 122.820 -0.015 0.000 2.438 171 A HA 0.317 4.637 4.320 0.000 0.000 0.280 171 A C 1.180 178.752 177.584 -0.021 0.000 1.160 171 A CA -0.646 51.377 52.037 -0.023 0.000 0.821 171 A CB -0.122 18.858 19.000 -0.035 0.000 1.101 171 A HN 0.866 nan 8.150 nan 0.000 0.515 172 N N 2.621 121.310 118.700 -0.017 0.000 2.184 172 N HA 0.185 4.925 4.740 0.000 0.000 0.234 172 N C 0.800 176.303 175.510 -0.012 0.000 1.282 172 N CA 0.703 53.746 53.050 -0.013 0.000 0.877 172 N CB 0.328 38.810 38.487 -0.008 0.000 1.184 172 N HN 1.288 nan 8.380 nan 0.000 0.510 173 G N 0.306 109.097 108.800 -0.015 0.000 2.212 173 G HA2 -0.285 3.675 3.960 0.000 0.000 0.266 173 G HA3 -0.285 3.675 3.960 0.000 0.000 0.266 173 G C -0.067 174.827 174.900 -0.010 0.000 0.978 173 G CA 0.458 45.551 45.100 -0.011 0.000 0.632 173 G HN 0.448 nan 8.290 nan 0.000 0.537 174 Q N 0.484 120.277 119.800 -0.012 0.000 2.180 174 Q HA 0.555 4.895 4.340 0.000 0.000 0.241 174 Q C -2.035 173.954 176.000 -0.018 0.000 0.970 174 Q CA -1.547 54.249 55.803 -0.012 0.000 0.919 174 Q CB 0.278 29.010 28.738 -0.010 0.000 1.222 174 Q HN 0.245 nan 8.270 nan 0.000 0.482 175 P HA 0.069 nan 4.420 nan 0.000 0.270 175 P C -0.575 176.707 177.300 -0.030 0.000 1.223 175 P CA -0.512 62.571 63.100 -0.029 0.000 0.785 175 P CB 0.351 32.034 31.700 -0.028 0.000 0.923 176 L N 1.412 122.611 121.223 -0.040 0.000 2.525 176 L HA 0.002 4.342 4.340 0.000 0.000 0.278 176 L C 0.391 177.243 176.870 -0.029 0.000 1.218 176 L CA 0.638 55.456 54.840 -0.038 0.000 0.878 176 L CB -0.668 41.360 42.059 -0.052 0.000 1.127 176 L HN 0.251 nan 8.230 nan 0.000 0.492 177 L N 2.571 123.781 121.223 -0.021 0.000 2.439 177 L HA 0.064 4.404 4.340 0.000 0.000 0.269 177 L C 1.575 178.436 176.870 -0.015 0.000 1.179 177 L CA -0.230 54.602 54.840 -0.014 0.000 0.828 177 L CB 0.386 42.441 42.059 -0.007 0.000 1.106 177 L HN 0.655 nan 8.230 nan 0.000 0.467 178 E N 2.136 122.329 120.200 -0.012 0.000 2.130 178 E HA -0.252 4.098 4.350 0.000 0.000 0.196 178 E C 1.514 178.110 176.600 -0.007 0.000 0.998 178 E CA 1.816 58.209 56.400 -0.011 0.000 0.806 178 E CB 0.030 29.725 29.700 -0.008 0.000 0.738 178 E HN 0.597 nan 8.360 nan 0.000 0.459 179 N N 0.791 119.490 118.700 -0.001 0.000 2.166 179 N HA -0.132 4.608 4.740 0.000 0.000 0.186 179 N C 1.217 176.728 175.510 0.001 0.000 1.019 179 N CA 1.469 54.522 53.050 0.004 0.000 0.856 179 N CB -0.358 38.136 38.487 0.012 0.000 0.993 179 N HN 0.306 nan 8.380 nan 0.000 0.426 180 D N 0.718 121.115 120.400 -0.004 0.000 2.103 180 D HA -0.038 4.602 4.640 0.000 0.000 0.199 180 D C 2.048 178.339 176.300 -0.014 0.000 0.978 180 D CA 0.625 54.620 54.000 -0.009 0.000 0.829 180 D CB -0.093 40.699 40.800 -0.013 0.000 0.981 180 D HN 0.248 nan 8.370 nan 0.000 0.464 181 R N 0.812 121.300 120.500 -0.020 0.000 2.096 181 R HA -0.112 4.228 4.340 0.000 0.000 0.240 181 R C 2.320 178.612 176.300 -0.012 0.000 1.139 181 R CA 1.392 57.477 56.100 -0.026 0.000 0.952 181 R CB -0.362 29.919 30.300 -0.030 0.000 0.854 181 R HN 0.099 nan 8.270 nan 0.000 0.436 182 A N 1.065 123.883 122.820 -0.003 0.000 1.908 182 A HA -0.214 4.106 4.320 0.000 0.000 0.218 182 A C 2.270 179.871 177.584 0.029 0.000 1.181 182 A CA 2.120 54.163 52.037 0.010 0.000 0.627 182 A CB -0.608 18.396 19.000 0.006 0.000 0.818 182 A HN 0.492 nan 8.150 nan 0.000 0.445 183 S N -0.198 115.514 115.700 0.020 0.000 2.406 183 S HA -0.056 4.414 4.470 0.000 0.000 0.228 183 S C 1.867 176.491 174.600 0.040 0.000 1.020 183 S CA 1.193 59.413 58.200 0.034 0.000 0.965 183 S CB -0.709 62.492 63.200 0.002 0.000 0.798 183 S HN 0.460 nan 8.310 nan 0.000 0.488 184 I N 1.652 122.228 120.570 0.010 0.000 2.226 184 I HA -0.171 3.999 4.170 0.000 0.000 0.245 184 I C 3.114 179.228 176.117 -0.005 0.000 1.100 184 I CA 1.315 62.610 61.300 -0.008 0.000 1.374 184 I CB -0.273 37.710 38.000 -0.028 0.000 1.057 184 I HN 0.267 nan 8.210 nan 0.000 0.413 185 R N -0.468 120.038 120.500 0.010 0.000 2.066 185 R HA -0.213 4.127 4.340 0.000 0.000 0.232 185 R C 2.414 178.731 176.300 0.028 0.000 1.131 185 R CA 1.744 57.851 56.100 0.012 0.000 0.955 185 R CB -0.646 29.665 30.300 0.018 0.000 0.851 185 R HN 0.409 nan 8.270 nan 0.000 0.432 186 H N 0.970 120.026 119.070 -0.024 0.000 2.352 186 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 186 H C 2.165 177.477 175.328 -0.026 0.000 1.097 186 H CA 2.164 58.197 56.048 -0.024 0.000 1.311 186 H CB -0.079 29.665 29.762 -0.030 0.000 1.377 186 H HN 0.181 nan 8.280 nan 0.000 0.504 187 Q N -0.225 119.483 119.800 -0.153 0.000 2.061 187 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 187 Q C 2.249 178.152 176.000 -0.162 0.000 0.984 187 Q CA 2.267 57.961 55.803 -0.182 0.000 0.846 187 Q CB -0.029 28.673 28.738 -0.061 0.000 0.902 187 Q HN 0.439 nan 8.270 nan 0.000 0.421 188 V N 0.712 120.564 119.914 -0.103 0.000 2.346 188 V HA -0.224 3.896 4.120 0.000 0.000 0.244 188 V C 2.485 178.532 176.094 -0.078 0.000 1.037 188 V CA 1.991 64.248 62.300 -0.070 0.000 1.029 188 V CB -0.772 31.027 31.823 -0.040 0.000 0.663 188 V HN 0.441 nan 8.190 nan 0.000 0.454 189 R N 0.728 121.178 120.500 -0.084 0.000 2.094 189 R HA -0.274 4.066 4.340 0.000 0.000 0.239 189 R C 2.432 178.669 176.300 -0.105 0.000 1.137 189 R CA 2.493 58.550 56.100 -0.071 0.000 0.943 189 R CB -0.478 29.799 30.300 -0.039 0.000 0.850 189 R HN 0.434 nan 8.270 nan 0.000 0.433 190 R N 0.354 120.724 120.500 -0.216 0.000 2.096 190 R HA -0.240 4.100 4.340 0.000 0.000 0.240 190 R C 2.528 178.759 176.300 -0.115 0.000 1.139 190 R CA 2.330 58.300 56.100 -0.216 0.000 0.952 190 R CB -0.343 29.704 30.300 -0.421 0.000 0.854 190 R HN 0.516 nan 8.270 nan 0.000 0.436 191 Q N -0.127 119.612 119.800 -0.103 0.000 2.079 191 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 191 Q C 2.000 177.982 176.000 -0.030 0.000 0.974 191 Q CA 1.839 57.612 55.803 -0.050 0.000 0.840 191 Q CB 0.105 28.819 28.738 -0.041 0.000 0.898 191 Q HN 0.309 nan 8.270 nan 0.000 0.430 192 V N 1.324 121.218 119.914 -0.033 0.000 2.332 192 V HA -0.275 3.845 4.120 0.000 0.000 0.248 192 V C 2.009 178.092 176.094 -0.019 0.000 1.055 192 V CA 2.257 64.544 62.300 -0.020 0.000 1.038 192 V CB -0.575 31.239 31.823 -0.015 0.000 0.651 192 V HN 0.424 nan 8.190 nan 0.000 0.450 193 E N -0.054 120.132 120.200 -0.024 0.000 2.077 193 E HA -0.201 4.149 4.350 0.000 0.000 0.193 193 E C 2.235 178.828 176.600 -0.011 0.000 0.989 193 E CA 1.344 57.734 56.400 -0.016 0.000 0.800 193 E CB -0.221 29.469 29.700 -0.017 0.000 0.746 193 E HN 0.508 nan 8.360 nan 0.000 0.452 194 L N 0.589 121.804 121.223 -0.014 0.000 2.017 194 L HA -0.177 4.163 4.340 0.000 0.000 0.208 194 L C 2.601 179.471 176.870 -0.000 0.000 1.073 194 L CA 1.300 56.138 54.840 -0.004 0.000 0.745 194 L CB -0.684 41.374 42.059 -0.002 0.000 0.894 194 L HN 0.165 nan 8.230 nan 0.000 0.432 195 T N 0.024 114.576 114.554 -0.002 0.000 2.720 195 T HA -0.223 4.127 4.350 0.000 0.000 0.268 195 T C 2.009 176.702 174.700 -0.011 0.000 1.037 195 T CA 1.434 63.532 62.100 -0.004 0.000 1.144 195 T CB -0.307 68.555 68.868 -0.010 0.000 0.864 195 T HN 0.462 nan 8.240 nan 0.000 0.444 196 A N 1.728 124.541 122.820 -0.012 0.000 1.898 196 A HA -0.107 4.213 4.320 0.000 0.000 0.216 196 A C 2.280 179.859 177.584 -0.008 0.000 1.181 196 A CA 1.508 53.538 52.037 -0.013 0.000 0.620 196 A CB -0.424 18.570 19.000 -0.010 0.000 0.819 196 A HN 0.461 nan 8.150 nan 0.000 0.442 197 K N -0.329 120.068 120.400 -0.004 0.000 2.032 197 K HA -0.084 4.236 4.320 0.000 0.000 0.209 197 K C 1.886 178.486 176.600 -0.001 0.000 1.048 197 K CA 1.485 57.772 56.287 -0.001 0.000 0.927 197 K CB -0.455 32.046 32.500 0.002 0.000 0.712 197 K HN 0.461 nan 8.250 nan 0.000 0.441 198 L N 0.949 122.172 121.223 0.000 0.000 2.012 198 L HA -0.222 4.118 4.340 0.000 0.000 0.210 198 L C 2.379 179.247 176.870 -0.004 0.000 1.073 198 L CA 1.201 56.042 54.840 0.002 0.000 0.748 198 L CB -0.505 41.557 42.059 0.006 0.000 0.891 198 L HN 0.183 nan 8.230 nan 0.000 0.431 199 L N -0.692 120.525 121.223 -0.010 0.000 2.046 199 L HA -0.213 4.127 4.340 0.000 0.000 0.208 199 L C 2.505 179.368 176.870 -0.011 0.000 1.077 199 L CA 1.243 56.073 54.840 -0.016 0.000 0.747 199 L CB -0.483 41.560 42.059 -0.026 0.000 0.896 199 L HN 0.258 nan 8.230 nan 0.000 0.432 200 E N 0.159 120.354 120.200 -0.008 0.000 2.017 200 E HA -0.190 4.160 4.350 0.000 0.000 0.193 200 E C 2.197 178.795 176.600 -0.003 0.000 0.997 200 E CA 1.270 57.667 56.400 -0.005 0.000 0.804 200 E CB -0.337 29.361 29.700 -0.003 0.000 0.757 200 E HN 0.491 nan 8.360 nan 0.000 0.448 201 G N -0.031 108.768 108.800 -0.002 0.000 2.448 201 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 201 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 201 G C 1.500 176.400 174.900 -0.001 0.000 1.127 201 G CA 0.669 45.769 45.100 -0.000 0.000 0.766 201 G HN 0.406 nan 8.290 nan 0.000 0.552 202 G N 0.097 108.895 108.800 -0.003 0.000 2.498 202 G HA2 0.007 3.967 3.960 0.000 0.000 0.219 202 G HA3 0.007 3.967 3.960 0.000 0.000 0.219 202 G C 1.181 176.078 174.900 -0.004 0.000 1.119 202 G CA 0.994 46.092 45.100 -0.004 0.000 0.766 202 G HN 0.567 nan 8.290 nan 0.000 0.552 203 S N 0.000 115.697 115.700 -0.004 0.000 2.498 203 S HA 0.000 4.470 4.470 0.000 0.000 0.327 203 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 203 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517