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 3ipm_1_P DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA VEAHATIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEAD DATA SEQUENCE NLGVAVQHAV LKVIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR GGHLDVLYR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.597 176.600 -0.004 0.000 0.988 4 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 5 R N 1.134 121.631 120.500 -0.005 0.000 2.127 5 R HA -0.198 4.142 4.340 -0.000 0.000 0.228 5 R C 1.965 178.261 176.300 -0.007 0.000 1.125 5 R CA 2.318 58.414 56.100 -0.006 0.000 0.904 5 R CB -0.738 29.558 30.300 -0.006 0.000 0.831 5 R HN 0.750 nan 8.270 nan 0.000 0.431 6 A N 1.206 124.022 122.820 -0.007 0.000 2.023 6 A HA -0.300 4.020 4.320 -0.000 0.000 0.223 6 A C 2.376 179.956 177.584 -0.006 0.000 1.180 6 A CA 2.247 54.280 52.037 -0.007 0.000 0.659 6 A CB -0.954 18.042 19.000 -0.007 0.000 0.817 6 A HN 0.552 nan 8.150 nan 0.000 0.466 7 A N -0.836 121.982 122.820 -0.004 0.000 1.898 7 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 7 A C 2.187 179.768 177.584 -0.004 0.000 1.181 7 A CA 1.340 53.375 52.037 -0.003 0.000 0.620 7 A CB -0.497 18.502 19.000 -0.002 0.000 0.819 7 A HN 0.494 nan 8.150 nan 0.000 0.442 8 L N -0.372 120.847 121.223 -0.006 0.000 1.989 8 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 8 L C 2.546 179.409 176.870 -0.012 0.000 1.071 8 L CA 1.610 56.444 54.840 -0.009 0.000 0.749 8 L CB -0.461 41.592 42.059 -0.011 0.000 0.890 8 L HN 0.424 nan 8.230 nan 0.000 0.431 9 I N -0.710 119.853 120.570 -0.012 0.000 2.118 9 I HA -0.376 3.794 4.170 -0.000 0.000 0.241 9 I C 2.647 178.758 176.117 -0.009 0.000 1.070 9 I CA 1.443 62.734 61.300 -0.014 0.000 1.327 9 I CB -0.375 37.617 38.000 -0.013 0.000 1.034 9 I HN 0.363 nan 8.210 nan 0.000 0.405 10 Q N 1.617 121.414 119.800 -0.004 0.000 2.014 10 Q HA -0.278 4.062 4.340 -0.000 0.000 0.207 10 Q C 1.974 177.978 176.000 0.007 0.000 0.993 10 Q CA 2.081 57.886 55.803 0.002 0.000 0.850 10 Q CB -0.539 28.200 28.738 0.002 0.000 0.916 10 Q HN 0.336 nan 8.270 nan 0.000 0.417 11 N N -0.279 118.423 118.700 0.004 0.000 2.132 11 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 11 N C 1.670 177.186 175.510 0.010 0.000 1.015 11 N CA 1.432 54.487 53.050 0.008 0.000 0.864 11 N CB -0.274 38.214 38.487 0.002 0.000 1.006 11 N HN 0.345 nan 8.380 nan 0.000 0.430 12 L N 0.932 122.152 121.223 -0.005 0.000 2.007 12 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 12 L C 2.424 179.301 176.870 0.012 0.000 1.073 12 L CA 0.988 55.815 54.840 -0.022 0.000 0.744 12 L CB -0.259 41.769 42.059 -0.053 0.000 0.898 12 L HN 0.157 nan 8.230 nan 0.000 0.435 13 R N -0.081 120.429 120.500 0.017 0.000 2.139 13 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 13 R C 1.739 178.083 176.300 0.074 0.000 1.145 13 R CA 1.622 57.749 56.100 0.044 0.000 0.976 13 R CB -0.504 29.811 30.300 0.026 0.000 0.866 13 R HN 0.489 nan 8.270 nan 0.000 0.449 14 D N 0.421 120.857 120.400 0.059 0.000 2.078 14 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 14 D C 2.078 178.431 176.300 0.089 0.000 0.990 14 D CA 2.038 56.075 54.000 0.060 0.000 0.827 14 D CB -0.409 40.415 40.800 0.041 0.000 0.975 14 D HN 0.232 nan 8.370 nan 0.000 0.451 15 S N -0.725 115.053 115.700 0.130 0.000 2.419 15 S HA -0.199 4.271 4.470 -0.000 0.000 0.235 15 S C 0.686 175.453 174.600 0.278 0.000 1.019 15 S CA 0.741 59.058 58.200 0.195 0.000 0.982 15 S CB -0.396 62.954 63.200 0.250 0.000 0.789 15 S HN 0.181 nan 8.310 nan 0.000 0.490 16 Y N 1.914 122.209 120.300 -0.008 0.000 2.837 16 Y HA 0.549 5.099 4.550 -0.000 0.000 0.356 16 Y C 0.582 176.483 175.900 0.001 0.000 1.035 16 Y CA -1.226 56.870 58.100 -0.008 0.000 1.165 16 Y CB 0.534 38.986 38.460 -0.012 0.000 1.147 16 Y HN 0.151 nan 8.280 nan 0.000 0.628 17 T N -0.324 114.266 114.554 0.060 0.000 2.862 17 T HA 0.097 4.447 4.350 -0.000 0.000 0.276 17 T C 1.505 176.238 174.700 0.055 0.000 0.974 17 T CA -0.281 61.852 62.100 0.054 0.000 0.966 17 T CB 1.070 69.957 68.868 0.032 0.000 1.072 17 T HN 0.606 nan 8.240 nan 0.000 0.538 18 E N 0.448 120.694 120.200 0.076 0.000 2.049 18 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 18 E C 2.044 178.714 176.600 0.116 0.000 1.007 18 E CA 2.408 58.876 56.400 0.114 0.000 0.809 18 E CB -0.797 28.965 29.700 0.104 0.000 0.749 18 E HN 0.904 nan 8.360 nan 0.000 0.450 19 T N -1.495 113.099 114.554 0.066 0.000 2.946 19 T HA -0.057 4.293 4.350 -0.000 0.000 0.271 19 T C 2.061 176.760 174.700 -0.001 0.000 1.104 19 T CA 1.410 63.557 62.100 0.079 0.000 1.114 19 T CB -0.163 68.723 68.868 0.030 0.000 0.867 19 T HN -0.043 nan 8.240 nan 0.000 0.513 20 S N 1.976 117.654 115.700 -0.036 0.000 2.362 20 S HA -0.048 4.422 4.470 -0.000 0.000 0.221 20 S C 2.554 177.073 174.600 -0.136 0.000 1.032 20 S CA 1.080 59.201 58.200 -0.133 0.000 0.973 20 S CB -0.361 62.714 63.200 -0.209 0.000 0.849 20 S HN 0.851 nan 8.310 nan 0.000 0.465 21 S N 1.581 117.265 115.700 -0.027 0.000 2.395 21 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 21 S C 1.662 176.263 174.600 0.001 0.000 1.027 21 S CA 0.417 58.632 58.200 0.024 0.000 0.965 21 S CB -0.732 62.598 63.200 0.216 0.000 0.812 21 S HN 0.387 nan 8.310 nan 0.000 0.482 22 F N 3.612 123.472 119.950 -0.150 0.000 2.161 22 F HA 0.090 4.617 4.527 -0.000 0.000 0.300 22 F C 2.461 178.033 175.800 -0.380 0.000 1.089 22 F CA 0.408 58.179 58.000 -0.382 0.000 1.282 22 F CB -1.195 37.620 39.000 -0.308 0.000 1.010 22 F HN 0.288 nan 8.300 nan 0.000 0.485 23 A N 0.075 122.657 122.820 -0.396 0.000 1.883 23 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 23 A C 2.394 179.685 177.584 -0.489 0.000 1.186 23 A CA 2.175 53.919 52.037 -0.489 0.000 0.624 23 A CB -1.436 17.369 19.000 -0.324 0.000 0.822 23 A HN 0.251 nan 8.150 nan 0.000 0.444 24 V N 0.619 120.241 119.914 -0.486 0.000 2.324 24 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 24 V C 2.422 177.960 176.094 -0.926 0.000 1.060 24 V CA 1.844 63.717 62.300 -0.712 0.000 1.042 24 V CB -0.724 30.641 31.823 -0.763 0.000 0.650 24 V HN 0.528 nan 8.190 nan 0.000 0.450 25 I N 0.170 120.330 120.570 -0.683 0.000 2.226 25 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 25 I C 2.529 178.489 176.117 -0.262 0.000 1.100 25 I CA 1.627 62.667 61.300 -0.432 0.000 1.374 25 I CB -1.105 36.645 38.000 -0.418 0.000 1.057 25 I HN 0.509 nan 8.210 nan 0.000 0.413 26 E N 0.491 120.445 120.200 -0.410 0.000 2.031 26 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 26 E C 1.984 178.479 176.600 -0.175 0.000 0.994 26 E CA 1.155 57.362 56.400 -0.322 0.000 0.800 26 E CB -0.198 29.217 29.700 -0.475 0.000 0.752 26 E HN 0.284 nan 8.360 nan 0.000 0.447 27 E N 0.438 120.511 120.200 -0.212 0.000 2.209 27 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 27 E C 1.412 178.071 176.600 0.098 0.000 0.993 27 E CA 1.100 57.443 56.400 -0.095 0.000 0.819 27 E CB -0.156 29.453 29.700 -0.152 0.000 0.745 27 E HN 0.330 nan 8.360 nan 0.000 0.477 28 W N 0.091 121.332 121.300 -0.098 0.000 2.443 28 W HA 0.212 4.872 4.660 -0.000 0.000 0.296 28 W C 2.341 178.828 176.519 -0.053 0.000 1.202 28 W CA 0.995 58.301 57.345 -0.065 0.000 1.312 28 W CB -1.231 28.196 29.460 -0.054 0.000 1.120 28 W HN 0.209 nan 8.180 nan 0.000 0.536 29 A N -0.280 122.643 122.820 0.171 0.000 2.067 29 A HA 0.228 4.548 4.320 -0.000 0.000 0.219 29 A C 1.812 179.421 177.584 0.042 0.000 1.158 29 A CA 1.829 53.914 52.037 0.081 0.000 0.661 29 A CB -0.650 18.376 19.000 0.045 0.000 0.801 29 A HN 0.076 nan 8.150 nan 0.000 0.452 30 A N -1.103 121.736 122.820 0.032 0.000 3.469 30 A HA 0.530 4.850 4.320 -0.000 0.000 0.198 30 A C 2.159 179.757 177.584 0.024 0.000 2.008 30 A CA 0.787 52.830 52.037 0.010 0.000 1.746 30 A CB -1.331 17.656 19.000 -0.022 0.000 1.237 30 A HN 0.726 nan 8.150 nan 0.000 0.358 31 G N -0.544 108.266 108.800 0.016 0.000 2.681 31 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 31 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 31 G C 1.479 176.403 174.900 0.040 0.000 1.210 31 G CA 2.483 47.596 45.100 0.022 0.000 0.783 31 G HN 0.573 nan 8.290 nan 0.000 0.609 32 T N 1.435 116.035 114.554 0.077 0.000 2.592 32 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 32 T C 2.382 177.096 174.700 0.024 0.000 1.060 32 T CA 1.534 63.679 62.100 0.075 0.000 1.167 32 T CB -0.488 68.478 68.868 0.163 0.000 0.863 32 T HN 0.189 nan 8.240 nan 0.000 0.431 33 L N 0.371 121.607 121.223 0.022 0.000 2.051 33 L HA -0.255 4.085 4.340 -0.000 0.000 0.214 33 L C 2.953 179.828 176.870 0.008 0.000 1.076 33 L CA 1.518 56.359 54.840 0.002 0.000 0.758 33 L CB -0.545 41.520 42.059 0.010 0.000 0.890 33 L HN 0.272 nan 8.230 nan 0.000 0.433 34 Q N -0.227 119.582 119.800 0.014 0.000 1.975 34 Q HA -0.273 4.067 4.340 -0.000 0.000 0.205 34 Q C 2.056 178.066 176.000 0.016 0.000 0.990 34 Q CA 1.991 57.802 55.803 0.014 0.000 0.845 34 Q CB -0.317 28.429 28.738 0.013 0.000 0.913 34 Q HN 0.283 nan 8.270 nan 0.000 0.420 35 E N 0.345 120.556 120.200 0.019 0.000 2.114 35 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 35 E C 1.673 178.290 176.600 0.028 0.000 1.008 35 E CA 1.531 57.946 56.400 0.024 0.000 0.810 35 E CB -0.448 29.266 29.700 0.025 0.000 0.739 35 E HN 0.443 nan 8.360 nan 0.000 0.456 36 I N 0.506 121.089 120.570 0.021 0.000 2.068 36 I HA -0.317 3.853 4.170 -0.000 0.000 0.238 36 I C 2.678 178.816 176.117 0.035 0.000 1.046 36 I CA 2.090 63.407 61.300 0.029 0.000 1.306 36 I CB -0.552 37.451 38.000 0.004 0.000 1.023 36 I HN 0.278 nan 8.210 nan 0.000 0.399 37 E N 0.957 121.169 120.200 0.021 0.000 2.204 37 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 37 E C 2.215 178.827 176.600 0.020 0.000 0.990 37 E CA 1.092 57.502 56.400 0.017 0.000 0.821 37 E CB -0.147 29.560 29.700 0.011 0.000 0.750 37 E HN 0.567 nan 8.360 nan 0.000 0.477 38 G N 1.344 110.157 108.800 0.023 0.000 2.421 38 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 38 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 38 G C 1.569 176.487 174.900 0.029 0.000 1.171 38 G CA 0.727 45.841 45.100 0.024 0.000 0.775 38 G HN 0.242 nan 8.290 nan 0.000 0.543 39 I N 1.340 121.935 120.570 0.041 0.000 2.394 39 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 39 I C 3.270 179.401 176.117 0.024 0.000 1.136 39 I CA 0.713 62.043 61.300 0.049 0.000 1.425 39 I CB -0.213 37.846 38.000 0.099 0.000 1.079 39 I HN 0.253 nan 8.210 nan 0.000 0.425 40 A N 1.116 123.948 122.820 0.020 0.000 1.865 40 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 40 A C 2.323 179.910 177.584 0.005 0.000 1.191 40 A CA 1.603 53.640 52.037 0.001 0.000 0.623 40 A CB -0.402 18.601 19.000 0.005 0.000 0.826 40 A HN 0.196 nan 8.150 nan 0.000 0.444 41 K N -0.156 120.251 120.400 0.012 0.000 2.097 41 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 41 K C 2.273 178.883 176.600 0.018 0.000 1.049 41 K CA 1.303 57.598 56.287 0.014 0.000 0.933 41 K CB -0.846 31.662 32.500 0.013 0.000 0.717 41 K HN 0.475 nan 8.250 nan 0.000 0.442 42 A N 1.482 124.313 122.820 0.018 0.000 1.883 42 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 42 A C 2.428 180.023 177.584 0.019 0.000 1.186 42 A CA 2.309 54.358 52.037 0.020 0.000 0.624 42 A CB -0.610 18.404 19.000 0.023 0.000 0.822 42 A HN 0.318 nan 8.150 nan 0.000 0.444 43 A N -0.769 122.054 122.820 0.005 0.000 1.874 43 A HA 0.098 4.418 4.320 -0.000 0.000 0.214 43 A C 2.157 179.765 177.584 0.039 0.000 1.189 43 A CA 1.435 53.468 52.037 -0.006 0.000 0.615 43 A CB -0.991 17.969 19.000 -0.067 0.000 0.830 43 A HN 0.425 nan 8.150 nan 0.000 0.443 44 V N 0.329 120.266 119.914 0.038 0.000 2.439 44 V HA -0.323 3.797 4.120 -0.000 0.000 0.253 44 V C 2.466 178.610 176.094 0.083 0.000 1.074 44 V CA 2.574 64.919 62.300 0.074 0.000 1.076 44 V CB -0.663 31.183 31.823 0.038 0.000 0.664 44 V HN 0.775 nan 8.190 nan 0.000 0.461 45 E N -0.205 120.029 120.200 0.057 0.000 2.057 45 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 45 E C 2.286 178.925 176.600 0.064 0.000 0.969 45 E CA 0.804 57.230 56.400 0.044 0.000 0.812 45 E CB -0.205 29.511 29.700 0.028 0.000 0.777 45 E HN 0.481 nan 8.360 nan 0.000 0.455 46 A N 1.005 123.864 122.820 0.065 0.000 2.093 46 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 46 A C 1.917 179.574 177.584 0.122 0.000 1.162 46 A CA 1.941 54.020 52.037 0.070 0.000 0.655 46 A CB -1.062 17.965 19.000 0.046 0.000 0.805 46 A HN 0.572 nan 8.150 nan 0.000 0.461 47 H N -0.707 118.366 119.070 0.004 0.000 2.256 47 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 47 H C 2.372 177.711 175.328 0.018 0.000 1.071 47 H CA 1.151 57.203 56.048 0.007 0.000 1.280 47 H CB -0.076 29.681 29.762 -0.007 0.000 1.370 47 H HN 0.446 nan 8.280 nan 0.000 0.490 48 A N 0.076 122.886 122.820 -0.016 0.000 2.024 48 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 48 A C 2.399 179.985 177.584 0.003 0.000 1.164 48 A CA 1.989 53.970 52.037 -0.094 0.000 0.643 48 A CB -1.012 17.932 19.000 -0.093 0.000 0.806 48 A HN 0.595 nan 8.150 nan 0.000 0.451 49 T N -0.017 114.564 114.554 0.045 0.000 2.849 49 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 49 T C 1.621 176.371 174.700 0.082 0.000 1.066 49 T CA 1.572 63.704 62.100 0.054 0.000 1.130 49 T CB -0.314 68.588 68.868 0.057 0.000 0.864 49 T HN 0.522 nan 8.240 nan 0.000 0.481 50 I N -0.166 120.477 120.570 0.121 0.000 2.729 50 I HA 0.095 4.265 4.170 -0.000 0.000 0.256 50 I C 2.663 178.876 176.117 0.160 0.000 1.115 50 I CA 0.219 61.625 61.300 0.177 0.000 1.446 50 I CB -0.313 37.814 38.000 0.212 0.000 1.176 50 I HN 0.002 nan 8.210 nan 0.000 0.446 51 R N 1.666 122.231 120.500 0.108 0.000 2.185 51 R HA -0.179 4.161 4.340 -0.000 0.000 0.247 51 R C 0.129 176.459 176.300 0.050 0.000 1.159 51 R CA 1.412 57.544 56.100 0.053 0.000 0.988 51 R CB -0.274 29.999 30.300 -0.045 0.000 0.871 51 R HN 0.268 nan 8.270 nan 0.000 0.458 52 N N 0.519 119.248 118.700 0.049 0.000 3.188 52 N HA 0.106 4.846 4.740 -0.000 0.000 0.279 52 N C -1.658 173.892 175.510 0.066 0.000 1.213 52 N CA 0.038 53.113 53.050 0.041 0.000 1.138 52 N CB 1.171 39.670 38.487 0.022 0.000 1.417 52 N HN 0.094 nan 8.380 nan 0.000 0.526 53 S N -0.549 115.207 115.700 0.093 0.000 2.712 53 S HA 0.310 4.780 4.470 -0.000 0.000 0.279 53 S C -1.536 173.165 174.600 0.169 0.000 1.025 53 S CA -0.698 57.566 58.200 0.107 0.000 0.861 53 S CB 0.382 63.648 63.200 0.110 0.000 1.091 53 S HN 0.131 nan 8.310 nan 0.000 0.457 54 T N 3.352 117.983 114.554 0.129 0.000 2.807 54 T HA 0.588 4.938 4.350 -0.000 0.000 0.279 54 T C -1.388 173.415 174.700 0.172 0.000 0.993 54 T CA -0.165 62.034 62.100 0.166 0.000 0.970 54 T CB 0.484 69.401 68.868 0.082 0.000 0.950 54 T HN 0.415 nan 8.240 nan 0.000 0.441 55 Y N 1.312 121.618 120.300 0.011 0.000 2.301 55 Y HA 0.637 5.187 4.550 -0.000 0.000 0.325 55 Y C 0.967 176.870 175.900 0.005 0.000 1.203 55 Y CA -0.254 57.852 58.100 0.010 0.000 1.255 55 Y CB 1.373 39.840 38.460 0.011 0.000 1.232 55 Y HN 0.852 nan 8.280 nan 0.000 0.501 56 G N 1.220 110.059 108.800 0.065 0.000 2.692 56 G HA2 0.281 4.241 3.960 -0.000 0.000 0.291 56 G HA3 0.281 4.241 3.960 -0.000 0.000 0.291 56 G C 0.121 175.035 174.900 0.022 0.000 1.423 56 G CA -0.981 44.142 45.100 0.039 0.000 0.843 56 G HN 0.603 nan 8.290 nan 0.000 0.486 57 R N -0.193 120.319 120.500 0.020 0.000 2.228 57 R HA -0.293 4.047 4.340 -0.000 0.000 0.264 57 R C 2.429 178.727 176.300 -0.002 0.000 1.179 57 R CA 2.816 58.923 56.100 0.012 0.000 0.998 57 R CB -0.386 29.917 30.300 0.005 0.000 0.885 57 R HN 0.612 nan 8.270 nan 0.000 0.466 58 A N 0.519 123.325 122.820 -0.022 0.000 1.858 58 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 58 A C 1.968 179.523 177.584 -0.049 0.000 1.190 58 A CA 1.585 53.599 52.037 -0.038 0.000 0.617 58 A CB -0.483 18.485 19.000 -0.054 0.000 0.827 58 A HN 0.425 nan 8.150 nan 0.000 0.443 59 Q N -0.363 119.382 119.800 -0.090 0.000 2.443 59 Q HA 0.037 4.377 4.340 -0.000 0.000 0.213 59 Q C 1.614 177.624 176.000 0.017 0.000 0.982 59 Q CA 1.262 57.001 55.803 -0.105 0.000 0.894 59 Q CB -0.545 27.980 28.738 -0.356 0.000 0.947 59 Q HN 0.666 nan 8.270 nan 0.000 0.480 60 A N -0.520 122.318 122.820 0.029 0.000 2.387 60 A HA 0.104 4.424 4.320 -0.000 0.000 0.234 60 A C 1.234 178.819 177.584 0.001 0.000 1.253 60 A CA -0.113 51.942 52.037 0.030 0.000 0.894 60 A CB 0.241 19.262 19.000 0.035 0.000 0.963 60 A HN 0.234 nan 8.150 nan 0.000 0.508 61 E N -0.484 119.712 120.200 -0.006 0.000 2.307 61 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 61 E C 0.322 176.916 176.600 -0.012 0.000 0.975 61 E CA 0.325 56.718 56.400 -0.011 0.000 0.878 61 E CB 0.403 30.095 29.700 -0.013 0.000 0.845 61 E HN 0.381 nan 8.360 nan 0.000 0.488 62 K N 0.695 121.089 120.400 -0.009 0.000 2.427 62 K HA 0.295 4.615 4.320 -0.000 0.000 0.252 62 K C -1.235 175.370 176.600 0.008 0.000 0.931 62 K CA -0.387 55.898 56.287 -0.003 0.000 0.793 62 K CB 2.027 34.525 32.500 -0.005 0.000 1.211 62 K HN -0.187 nan 8.250 nan 0.000 0.426 63 S N 4.584 120.292 115.700 0.012 0.000 2.455 63 S HA 0.155 4.625 4.470 -0.000 0.000 0.278 63 S C -2.393 172.251 174.600 0.074 0.000 1.216 63 S CA -0.886 57.334 58.200 0.033 0.000 1.055 63 S CB 0.515 63.727 63.200 0.019 0.000 0.939 63 S HN 0.425 nan 8.310 nan 0.000 0.494 64 P HA -0.017 nan 4.420 nan 0.000 0.237 64 P C 0.445 177.819 177.300 0.123 0.000 1.149 64 P CA 0.325 63.497 63.100 0.120 0.000 1.254 64 P CB -0.103 31.701 31.700 0.174 0.000 1.382 65 E N 1.851 122.102 120.200 0.084 0.000 2.086 65 E HA -0.321 4.029 4.350 -0.000 0.000 0.200 65 E C 1.793 178.436 176.600 0.072 0.000 1.012 65 E CA 1.234 57.679 56.400 0.076 0.000 0.812 65 E CB -0.209 29.522 29.700 0.052 0.000 0.743 65 E HN 0.552 nan 8.360 nan 0.000 0.453 66 Q N 0.682 120.518 119.800 0.060 0.000 2.133 66 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 66 Q C 2.250 178.280 176.000 0.049 0.000 0.991 66 Q CA 1.424 57.257 55.803 0.050 0.000 0.867 66 Q CB -0.110 28.655 28.738 0.046 0.000 0.911 66 Q HN 0.336 nan 8.270 nan 0.000 0.417 67 L N 0.077 121.335 121.223 0.058 0.000 1.976 67 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 67 L C 2.553 179.436 176.870 0.020 0.000 1.071 67 L CA 1.116 55.967 54.840 0.017 0.000 0.746 67 L CB -0.699 41.358 42.059 -0.002 0.000 0.890 67 L HN 0.326 nan 8.230 nan 0.000 0.432 68 L N -0.063 121.215 121.223 0.092 0.000 2.034 68 L HA -0.258 4.082 4.340 -0.000 0.000 0.217 68 L C 2.682 179.601 176.870 0.082 0.000 1.077 68 L CA 1.746 56.657 54.840 0.120 0.000 0.769 68 L CB -1.371 40.774 42.059 0.143 0.000 0.890 68 L HN 0.399 nan 8.230 nan 0.000 0.435 69 G N -0.529 108.310 108.800 0.066 0.000 2.446 69 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 69 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 69 G C 1.562 176.495 174.900 0.054 0.000 1.168 69 G CA 1.071 46.205 45.100 0.056 0.000 0.771 69 G HN 0.229 nan 8.290 nan 0.000 0.551 70 V N 1.167 121.106 119.914 0.040 0.000 2.287 70 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 70 V C 2.947 179.074 176.094 0.054 0.000 1.053 70 V CA 1.778 64.098 62.300 0.033 0.000 1.027 70 V CB -0.624 31.199 31.823 -0.001 0.000 0.646 70 V HN 0.359 nan 8.190 nan 0.000 0.447 71 L N -0.537 120.712 121.223 0.042 0.000 2.012 71 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 71 L C 2.684 179.639 176.870 0.142 0.000 1.073 71 L CA 1.895 56.786 54.840 0.085 0.000 0.748 71 L CB -0.740 41.362 42.059 0.073 0.000 0.891 71 L HN 0.347 nan 8.230 nan 0.000 0.431 72 Q N 0.746 120.609 119.800 0.106 0.000 2.014 72 Q HA -0.240 4.100 4.340 -0.000 0.000 0.207 72 Q C 2.265 178.315 176.000 0.084 0.000 0.993 72 Q CA 1.923 57.780 55.803 0.090 0.000 0.850 72 Q CB -0.195 28.586 28.738 0.071 0.000 0.916 72 Q HN 0.238 nan 8.270 nan 0.000 0.417 73 R N -1.253 119.297 120.500 0.085 0.000 2.103 73 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 73 R C 2.270 178.625 176.300 0.091 0.000 1.142 73 R CA 1.645 57.792 56.100 0.078 0.000 0.960 73 R CB -0.659 29.686 30.300 0.075 0.000 0.858 73 R HN 0.388 nan 8.270 nan 0.000 0.439 74 Y N 1.661 121.963 120.300 0.003 0.000 2.089 74 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 74 Y C 2.595 178.498 175.900 0.004 0.000 1.139 74 Y CA 1.844 59.938 58.100 -0.011 0.000 1.123 74 Y CB -0.659 37.778 38.460 -0.038 0.000 0.980 74 Y HN 0.064 nan 8.280 nan 0.000 0.493 75 Q N 0.153 119.930 119.800 -0.039 0.000 2.047 75 Q HA -0.299 4.041 4.340 -0.000 0.000 0.211 75 Q C 1.923 177.866 176.000 -0.096 0.000 1.005 75 Q CA 2.491 58.234 55.803 -0.100 0.000 0.866 75 Q CB -0.397 28.358 28.738 0.029 0.000 0.938 75 Q HN 0.569 nan 8.270 nan 0.000 0.414 76 D N 0.525 120.918 120.400 -0.012 0.000 2.106 76 D HA -0.217 4.423 4.640 -0.000 0.000 0.191 76 D C 2.047 178.378 176.300 0.052 0.000 0.997 76 D CA 1.259 55.297 54.000 0.064 0.000 0.834 76 D CB -0.454 40.387 40.800 0.069 0.000 0.956 76 D HN 0.326 nan 8.370 nan 0.000 0.448 77 L N 0.805 122.006 121.223 -0.037 0.000 1.997 77 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 77 L C 2.596 179.400 176.870 -0.111 0.000 1.074 77 L CA 1.628 56.429 54.840 -0.065 0.000 0.763 77 L CB -0.256 41.753 42.059 -0.083 0.000 0.890 77 L HN 0.131 nan 8.230 nan 0.000 0.434 78 C N -0.792 118.360 119.300 -0.247 0.000 2.388 78 C HA -0.258 4.202 4.460 -0.000 0.000 0.277 78 C C 2.619 177.588 174.990 -0.035 0.000 1.210 78 C CA 1.196 60.081 59.018 -0.221 0.000 1.743 78 C CB -1.467 26.045 27.740 -0.381 0.000 2.047 78 C HN 0.786 nan 8.230 nan 0.000 0.458 79 H N 2.162 121.178 119.070 -0.089 0.000 2.272 79 H HA -0.175 4.381 4.556 -0.000 0.000 0.289 79 H C 1.951 177.332 175.328 0.089 0.000 1.100 79 H CA 2.570 58.618 56.048 0.001 0.000 1.209 79 H CB -0.695 29.060 29.762 -0.012 0.000 1.348 79 H HN 0.497 nan 8.280 nan 0.000 0.481 80 N N 0.034 118.603 118.700 -0.219 0.000 2.013 80 N HA -0.148 4.592 4.740 -0.000 0.000 0.195 80 N C 2.247 177.737 175.510 -0.034 0.000 1.051 80 N CA 1.859 54.775 53.050 -0.224 0.000 0.851 80 N CB -0.656 37.789 38.487 -0.069 0.000 1.044 80 N HN 0.289 nan 8.380 nan 0.000 0.422 81 V N 1.403 121.341 119.914 0.039 0.000 2.370 81 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 81 V C 2.139 178.330 176.094 0.160 0.000 1.068 81 V CA 1.642 64.019 62.300 0.128 0.000 1.061 81 V CB -0.866 30.924 31.823 -0.055 0.000 0.656 81 V HN 0.286 nan 8.190 nan 0.000 0.455 82 Y N 0.587 120.882 120.300 -0.008 0.000 2.070 82 Y HA -0.311 4.239 4.550 -0.000 0.000 0.280 82 Y C 2.675 178.600 175.900 0.041 0.000 1.148 82 Y CA 1.937 60.043 58.100 0.011 0.000 1.125 82 Y CB -0.868 37.581 38.460 -0.017 0.000 0.975 82 Y HN 0.259 nan 8.280 nan 0.000 0.492 83 C N 0.798 120.088 119.300 -0.017 0.000 2.393 83 C HA -0.279 4.181 4.460 -0.000 0.000 0.276 83 C C 2.612 177.548 174.990 -0.089 0.000 1.215 83 C CA 1.583 60.551 59.018 -0.082 0.000 1.743 83 C CB -1.429 26.278 27.740 -0.055 0.000 2.044 83 C HN 0.649 nan 8.230 nan 0.000 0.464 84 Q N 0.921 120.712 119.800 -0.015 0.000 2.152 84 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 84 Q C 2.483 178.484 176.000 0.001 0.000 0.985 84 Q CA 1.924 57.715 55.803 -0.019 0.000 0.863 84 Q CB -0.409 28.403 28.738 0.122 0.000 0.904 84 Q HN 0.793 nan 8.270 nan 0.000 0.422 85 A N 1.403 124.321 122.820 0.163 0.000 1.845 85 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 85 A C 1.992 179.558 177.584 -0.031 0.000 1.195 85 A CA 1.310 53.458 52.037 0.185 0.000 0.616 85 A CB -0.451 18.609 19.000 0.099 0.000 0.832 85 A HN 0.185 nan 8.150 nan 0.000 0.443 86 E N -0.147 119.930 120.200 -0.206 0.000 2.169 86 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 86 E C 2.126 178.712 176.600 -0.024 0.000 1.016 86 E CA 1.825 58.123 56.400 -0.169 0.000 0.817 86 E CB -1.020 28.543 29.700 -0.229 0.000 0.736 86 E HN 0.644 nan 8.360 nan 0.000 0.462 87 T N 1.770 116.313 114.554 -0.019 0.000 2.580 87 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 87 T C 2.116 176.847 174.700 0.052 0.000 1.063 87 T CA 1.719 63.833 62.100 0.024 0.000 1.170 87 T CB -0.412 68.386 68.868 -0.117 0.000 0.863 87 T HN 0.187 nan 8.240 nan 0.000 0.418 88 I N 0.869 121.436 120.570 -0.004 0.000 2.248 88 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 88 I C 2.740 178.884 176.117 0.044 0.000 1.107 88 I CA 1.426 62.750 61.300 0.040 0.000 1.373 88 I CB -0.557 37.482 38.000 0.066 0.000 1.055 88 I HN 0.215 nan 8.210 nan 0.000 0.418 89 R N 0.608 121.129 120.500 0.034 0.000 2.096 89 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 89 R C 2.402 178.714 176.300 0.020 0.000 1.134 89 R CA 2.295 58.405 56.100 0.016 0.000 0.917 89 R CB -1.091 29.208 30.300 -0.002 0.000 0.832 89 R HN 0.323 nan 8.270 nan 0.000 0.430 90 T N 1.278 115.860 114.554 0.048 0.000 2.624 90 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 90 T C 2.092 176.833 174.700 0.067 0.000 1.041 90 T CA 1.846 63.965 62.100 0.032 0.000 1.159 90 T CB -0.499 68.385 68.868 0.026 0.000 0.863 90 T HN 0.021 nan 8.240 nan 0.000 0.434 91 V N 1.434 121.438 119.914 0.151 0.000 2.278 91 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 91 V C 2.385 178.499 176.094 0.033 0.000 1.062 91 V CA 1.878 64.249 62.300 0.119 0.000 1.038 91 V CB -0.743 31.139 31.823 0.098 0.000 0.646 91 V HN 0.513 nan 8.190 nan 0.000 0.447 92 I N 0.127 120.693 120.570 -0.007 0.000 2.333 92 I HA -0.116 4.054 4.170 -0.000 0.000 0.246 92 I C 2.687 178.770 176.117 -0.057 0.000 1.106 92 I CA 1.207 62.476 61.300 -0.052 0.000 1.411 92 I CB -0.659 37.294 38.000 -0.080 0.000 1.082 92 I HN 0.266 nan 8.210 nan 0.000 0.420 93 A N 1.832 124.624 122.820 -0.047 0.000 1.940 93 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 93 A C 2.194 179.746 177.584 -0.053 0.000 1.176 93 A CA 1.714 53.717 52.037 -0.057 0.000 0.631 93 A CB -0.981 17.990 19.000 -0.047 0.000 0.814 93 A HN 0.621 nan 8.150 nan 0.000 0.446 94 I N -4.405 116.138 120.570 -0.044 0.000 3.444 94 I HA 0.114 4.284 4.170 -0.000 0.000 0.287 94 I C 1.089 177.187 176.117 -0.031 0.000 1.302 94 I CA 0.560 61.835 61.300 -0.043 0.000 1.368 94 I CB -0.137 37.835 38.000 -0.047 0.000 1.048 94 I HN 0.095 nan 8.210 nan 0.000 0.487 95 R N 1.241 121.720 120.500 -0.036 0.000 2.662 95 R HA 0.471 4.811 4.340 -0.000 0.000 0.396 95 R C -0.291 175.977 176.300 -0.052 0.000 1.096 95 R CA -0.312 55.766 56.100 -0.036 0.000 1.081 95 R CB 0.656 30.938 30.300 -0.030 0.000 1.382 95 R HN 0.317 nan 8.270 nan 0.000 0.580 96 I N 3.993 124.529 120.570 -0.056 0.000 2.322 96 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 96 I C -1.409 174.688 176.117 -0.033 0.000 1.060 96 I CA -1.814 59.448 61.300 -0.063 0.000 1.309 96 I CB 0.374 38.330 38.000 -0.072 0.000 1.415 96 I HN -0.112 nan 8.210 nan 0.000 0.492 97 P HA -0.058 nan 4.420 nan 0.000 0.272 97 P C -0.137 177.168 177.300 0.008 0.000 1.248 97 P CA -0.308 62.782 63.100 -0.017 0.000 0.799 97 P CB 0.597 32.281 31.700 -0.026 0.000 0.997 98 E N -0.124 120.079 120.200 0.005 0.000 2.442 98 E HA -0.141 4.209 4.350 -0.000 0.000 0.262 98 E C -0.209 176.427 176.600 0.060 0.000 1.004 98 E CA -0.196 56.220 56.400 0.027 0.000 0.928 98 E CB 0.078 29.780 29.700 0.004 0.000 0.937 98 E HN 0.399 nan 8.360 nan 0.000 0.446 99 H N 4.169 123.234 119.070 -0.008 0.000 3.160 99 H HA 0.188 4.744 4.556 -0.000 0.000 0.257 99 H C -0.762 174.565 175.328 -0.002 0.000 1.140 99 H CA 0.334 56.383 56.048 0.001 0.000 1.492 99 H CB 0.026 29.791 29.762 0.006 0.000 1.529 99 H HN 0.347 nan 8.280 nan 0.000 0.490 100 K N 2.604 122.824 120.400 -0.300 0.000 2.312 100 K HA 0.233 4.553 4.320 -0.000 0.000 0.236 100 K C 0.454 176.849 176.600 -0.343 0.000 1.079 100 K CA -0.919 55.203 56.287 -0.275 0.000 0.900 100 K CB 1.213 33.634 32.500 -0.132 0.000 1.297 100 K HN 0.479 nan 8.250 nan 0.000 0.498 101 E N -0.390 119.686 120.200 -0.206 0.000 2.489 101 E HA 0.188 4.538 4.350 -0.000 0.000 0.204 101 E C -0.347 176.203 176.600 -0.083 0.000 1.006 101 E CA 0.029 56.339 56.400 -0.149 0.000 0.936 101 E CB 1.349 30.985 29.700 -0.108 0.000 1.002 101 E HN 0.529 nan 8.360 nan 0.000 0.488 102 A N 0.368 123.144 122.820 -0.073 0.000 2.485 102 A HA 0.535 4.855 4.320 -0.000 0.000 0.292 102 A C -0.231 177.326 177.584 -0.044 0.000 1.147 102 A CA 0.121 52.131 52.037 -0.045 0.000 0.750 102 A CB 1.150 20.130 19.000 -0.033 0.000 1.331 102 A HN -0.018 nan 8.150 nan 0.000 0.419 103 D N -0.986 119.394 120.400 -0.032 0.000 2.978 103 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 103 D C 0.490 176.771 176.300 -0.032 0.000 1.093 103 D CA 1.669 55.648 54.000 -0.034 0.000 1.006 103 D CB -1.023 39.749 40.800 -0.047 0.000 1.116 103 D HN 0.525 nan 8.370 nan 0.000 0.419 104 N N 0.290 118.976 118.700 -0.023 0.000 2.575 104 N HA 0.007 4.747 4.740 -0.000 0.000 0.192 104 N C 1.864 177.376 175.510 0.004 0.000 1.200 104 N CA 0.300 53.348 53.050 -0.004 0.000 0.897 104 N CB -0.055 38.440 38.487 0.012 0.000 0.990 104 N HN 0.476 nan 8.380 nan 0.000 0.449 105 L N 0.439 121.657 121.223 -0.009 0.000 2.010 105 L HA -0.245 4.095 4.340 -0.000 0.000 0.219 105 L C 2.501 179.364 176.870 -0.011 0.000 1.077 105 L CA 1.869 56.703 54.840 -0.010 0.000 0.773 105 L CB -1.178 40.870 42.059 -0.019 0.000 0.892 105 L HN 0.211 nan 8.230 nan 0.000 0.436 106 G N -0.400 108.384 108.800 -0.027 0.000 2.666 106 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 106 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 106 G C 1.482 176.370 174.900 -0.019 0.000 1.294 106 G CA 1.364 46.440 45.100 -0.040 0.000 0.811 106 G HN 0.180 nan 8.290 nan 0.000 0.594 107 V N 1.962 121.868 119.914 -0.013 0.000 2.351 107 V HA -0.435 3.685 4.120 -0.000 0.000 0.245 107 V C 3.287 179.424 176.094 0.073 0.000 1.059 107 V CA 3.408 65.713 62.300 0.009 0.000 1.105 107 V CB -1.563 30.302 31.823 0.069 0.000 0.845 107 V HN 0.681 nan 8.190 nan 0.000 0.477 108 A N -0.870 122.040 122.820 0.150 0.000 1.958 108 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 108 A C 2.277 179.931 177.584 0.117 0.000 1.178 108 A CA 2.709 54.858 52.037 0.187 0.000 0.642 108 A CB -0.806 18.245 19.000 0.086 0.000 0.816 108 A HN 0.491 nan 8.150 nan 0.000 0.453 109 V N 0.339 120.276 119.914 0.039 0.000 2.255 109 V HA -0.386 3.734 4.120 -0.000 0.000 0.247 109 V C 2.688 178.776 176.094 -0.011 0.000 1.051 109 V CA 2.389 64.690 62.300 0.003 0.000 1.018 109 V CB -1.142 30.658 31.823 -0.038 0.000 0.641 109 V HN 0.737 nan 8.190 nan 0.000 0.445 110 Q N -1.037 118.730 119.800 -0.055 0.000 2.112 110 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 110 Q C 2.245 178.190 176.000 -0.092 0.000 0.987 110 Q CA 1.810 57.547 55.803 -0.110 0.000 0.858 110 Q CB -0.490 28.141 28.738 -0.178 0.000 0.905 110 Q HN 0.710 nan 8.270 nan 0.000 0.420 111 H N 0.704 119.767 119.070 -0.012 0.000 2.267 111 H HA -0.073 4.483 4.556 -0.000 0.000 0.297 111 H C 2.270 177.600 175.328 0.003 0.000 1.080 111 H CA 1.721 57.768 56.048 -0.002 0.000 1.278 111 H CB -0.344 29.419 29.762 0.002 0.000 1.365 111 H HN 0.364 nan 8.280 nan 0.000 0.489 112 A N 0.669 123.573 122.820 0.141 0.000 1.940 112 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 112 A C 2.824 180.447 177.584 0.064 0.000 1.176 112 A CA 1.749 53.835 52.037 0.083 0.000 0.631 112 A CB -0.880 18.157 19.000 0.061 0.000 0.814 112 A HN 0.238 nan 8.150 nan 0.000 0.446 113 V N -0.023 119.917 119.914 0.043 0.000 2.594 113 V HA -0.214 3.906 4.120 -0.000 0.000 0.253 113 V C 2.388 178.506 176.094 0.040 0.000 1.069 113 V CA 1.705 64.025 62.300 0.032 0.000 1.082 113 V CB -0.675 31.135 31.823 -0.022 0.000 0.680 113 V HN 0.540 nan 8.190 nan 0.000 0.469 114 L N -0.585 120.659 121.223 0.035 0.000 2.121 114 L HA -0.032 4.308 4.340 -0.000 0.000 0.200 114 L C 2.487 179.392 176.870 0.058 0.000 1.077 114 L CA 1.287 56.150 54.840 0.039 0.000 0.766 114 L CB -0.759 41.314 42.059 0.022 0.000 0.931 114 L HN 0.151 nan 8.230 nan 0.000 0.452 115 K N 0.317 120.760 120.400 0.072 0.000 2.207 115 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 115 K C 1.844 178.476 176.600 0.054 0.000 1.046 115 K CA 1.737 58.063 56.287 0.065 0.000 0.929 115 K CB -0.037 32.503 32.500 0.066 0.000 0.720 115 K HN 0.113 nan 8.250 nan 0.000 0.463 116 V N 1.092 121.041 119.914 0.058 0.000 2.273 116 V HA -0.220 3.900 4.120 -0.000 0.000 0.242 116 V C 2.249 178.377 176.094 0.057 0.000 1.035 116 V CA 1.628 63.962 62.300 0.056 0.000 1.013 116 V CB -0.332 31.532 31.823 0.069 0.000 0.652 116 V HN 0.316 nan 8.190 nan 0.000 0.452 117 I N 0.421 121.038 120.570 0.078 0.000 2.147 117 I HA -0.393 3.777 4.170 -0.000 0.000 0.245 117 I C 2.402 178.553 176.117 0.058 0.000 1.059 117 I CA 2.050 63.404 61.300 0.089 0.000 1.320 117 I CB -0.605 37.452 38.000 0.094 0.000 1.021 117 I HN 0.445 nan 8.210 nan 0.000 0.415 118 D N 0.639 121.070 120.400 0.051 0.000 2.156 118 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 118 D C 1.950 178.271 176.300 0.035 0.000 0.998 118 D CA 1.739 55.768 54.000 0.049 0.000 0.842 118 D CB -0.514 40.314 40.800 0.046 0.000 0.974 118 D HN 0.457 nan 8.370 nan 0.000 0.447 119 E N 0.585 120.797 120.200 0.020 0.000 2.108 119 E HA -0.218 4.132 4.350 -0.000 0.000 0.203 119 E C 2.306 178.885 176.600 -0.035 0.000 1.022 119 E CA 0.583 56.979 56.400 -0.007 0.000 0.823 119 E CB -0.254 29.443 29.700 -0.006 0.000 0.744 119 E HN 0.256 nan 8.360 nan 0.000 0.456 120 L N 1.055 122.260 121.223 -0.029 0.000 1.932 120 L HA -0.278 4.062 4.340 -0.000 0.000 0.217 120 L C 2.664 179.511 176.870 -0.038 0.000 1.077 120 L CA 2.141 56.939 54.840 -0.070 0.000 0.765 120 L CB -0.461 41.547 42.059 -0.085 0.000 0.888 120 L HN 0.212 nan 8.230 nan 0.000 0.433 121 E N -0.193 120.027 120.200 0.033 0.000 2.160 121 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 121 E C 2.189 178.859 176.600 0.117 0.000 0.991 121 E CA 1.655 58.149 56.400 0.157 0.000 0.810 121 E CB -0.620 29.225 29.700 0.241 0.000 0.742 121 E HN 0.627 nan 8.360 nan 0.000 0.466 122 I N 1.166 121.768 120.570 0.054 0.000 2.286 122 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 122 I C 1.897 177.988 176.117 -0.043 0.000 1.115 122 I CA 1.339 62.645 61.300 0.011 0.000 1.392 122 I CB 0.093 38.097 38.000 0.006 0.000 1.065 122 I HN 0.021 nan 8.210 nan 0.000 0.418 123 K N -0.729 119.631 120.400 -0.067 0.000 2.444 123 K HA 0.042 4.362 4.320 -0.000 0.000 0.193 123 K C 1.560 178.101 176.600 -0.098 0.000 1.024 123 K CA 0.526 56.747 56.287 -0.110 0.000 1.077 123 K CB 0.269 32.651 32.500 -0.196 0.000 0.833 123 K HN 0.263 nan 8.250 nan 0.000 0.517 124 T N 1.092 115.599 114.554 -0.078 0.000 3.010 124 T HA 0.136 4.486 4.350 -0.000 0.000 0.252 124 T C 0.582 175.184 174.700 -0.163 0.000 1.047 124 T CA 0.338 62.382 62.100 -0.093 0.000 1.140 124 T CB 0.176 69.047 68.868 0.006 0.000 0.885 124 T HN 0.032 nan 8.240 nan 0.000 0.464 125 L N 1.957 123.068 121.223 -0.186 0.000 2.305 125 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 125 L C 1.286 177.951 176.870 -0.342 0.000 1.085 125 L CA -1.056 53.579 54.840 -0.340 0.000 0.813 125 L CB 0.586 42.432 42.059 -0.354 0.000 1.157 125 L HN 0.147 nan 8.230 nan 0.000 0.436 126 G N 2.161 110.649 108.800 -0.521 0.000 2.647 126 G HA2 0.382 4.342 3.960 -0.000 0.000 0.271 126 G HA3 0.382 4.342 3.960 -0.000 0.000 0.271 126 G C -0.327 174.430 174.900 -0.238 0.000 1.300 126 G CA 0.193 45.071 45.100 -0.370 0.000 0.997 126 G HN 0.793 nan 8.290 nan 0.000 0.533 127 S N -2.108 113.595 115.700 0.006 0.000 2.585 127 S HA 0.395 4.865 4.470 -0.000 0.000 0.335 127 S C -0.270 174.394 174.600 0.106 0.000 0.747 127 S CA -0.260 58.004 58.200 0.106 0.000 0.747 127 S CB -0.067 63.154 63.200 0.034 0.000 1.052 127 S HN 1.718 nan 8.310 nan 0.000 0.522 128 G N 1.460 110.346 108.800 0.144 0.000 2.491 128 G HA2 0.410 4.370 3.960 -0.000 0.000 0.242 128 G HA3 0.410 4.370 3.960 -0.000 0.000 0.242 128 G C 0.072 175.020 174.900 0.080 0.000 1.266 128 G CA -0.626 44.543 45.100 0.115 0.000 0.844 128 G HN 0.837 nan 8.290 nan 0.000 0.571 129 E N 1.304 121.547 120.200 0.073 0.000 2.877 129 E HA -0.083 4.267 4.350 -0.000 0.000 0.230 129 E C 0.937 177.566 176.600 0.047 0.000 1.126 129 E CA 0.346 56.778 56.400 0.054 0.000 0.946 129 E CB 0.410 30.142 29.700 0.054 0.000 0.965 129 E HN 0.507 nan 8.360 nan 0.000 0.529 130 K N 1.126 121.551 120.400 0.042 0.000 2.217 130 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 130 K C 0.555 177.172 176.600 0.029 0.000 1.051 130 K CA 0.805 57.114 56.287 0.037 0.000 0.952 130 K CB 0.008 32.529 32.500 0.036 0.000 0.736 130 K HN 0.633 nan 8.250 nan 0.000 0.453 131 S N -1.237 114.478 115.700 0.027 0.000 3.681 131 S HA -0.133 4.337 4.470 -0.000 0.000 0.473 131 S C 0.317 174.928 174.600 0.019 0.000 0.830 131 S CA 0.390 58.603 58.200 0.022 0.000 1.355 131 S CB -1.886 61.327 63.200 0.021 0.000 0.892 131 S HN 0.574 nan 8.310 nan 0.000 0.649 132 G N 1.304 110.115 108.800 0.018 0.000 4.120 132 G HA2 0.369 4.329 3.960 -0.000 0.000 0.209 132 G HA3 0.369 4.329 3.960 -0.000 0.000 0.209 132 G C 0.100 175.009 174.900 0.015 0.000 1.430 132 G CA 0.445 45.555 45.100 0.016 0.000 0.975 132 G HN 1.944 nan 8.290 nan 0.000 0.525 133 S N 0.944 116.654 115.700 0.016 0.000 2.562 133 S HA 0.481 4.951 4.470 -0.000 0.000 0.281 133 S C 1.358 175.967 174.600 0.014 0.000 1.333 133 S CA 0.525 58.734 58.200 0.014 0.000 1.052 133 S CB 1.690 64.899 63.200 0.015 0.000 0.884 133 S HN 0.881 nan 8.310 nan 0.000 0.506 134 G N 1.669 110.477 108.800 0.013 0.000 2.880 134 G HA2 0.416 4.376 3.960 -0.000 0.000 0.209 134 G HA3 0.416 4.376 3.960 -0.000 0.000 0.209 134 G C 0.626 175.534 174.900 0.013 0.000 1.157 134 G CA -0.017 45.091 45.100 0.012 0.000 0.779 134 G HN 0.977 nan 8.290 nan 0.000 0.539 135 G N -0.125 108.684 108.800 0.014 0.000 2.553 135 G HA2 0.469 4.429 3.960 -0.000 0.000 0.278 135 G HA3 0.469 4.429 3.960 -0.000 0.000 0.278 135 G C 0.308 175.220 174.900 0.019 0.000 1.349 135 G CA 0.069 45.179 45.100 0.016 0.000 1.037 135 G HN 0.513 nan 8.290 nan 0.000 0.508 136 A N 1.474 124.308 122.820 0.024 0.000 2.476 136 A HA 0.462 4.781 4.320 -0.000 0.000 0.275 136 A C -1.359 176.240 177.584 0.024 0.000 1.133 136 A CA -0.842 51.213 52.037 0.030 0.000 0.797 136 A CB -0.616 18.415 19.000 0.051 0.000 1.081 136 A HN 0.522 nan 8.150 nan 0.000 0.510 137 P HA -0.001 nan 4.420 nan 0.000 0.261 137 P C -0.034 177.271 177.300 0.008 0.000 1.173 137 P CA 0.362 63.470 63.100 0.014 0.000 0.760 137 P CB 0.055 31.764 31.700 0.015 0.000 0.783 138 T N 5.648 120.201 114.554 -0.003 0.000 2.902 138 T HA 0.156 4.506 4.350 -0.000 0.000 0.301 138 T C -1.899 172.785 174.700 -0.026 0.000 1.012 138 T CA -0.435 61.652 62.100 -0.022 0.000 1.151 138 T CB -0.600 68.251 68.868 -0.028 0.000 0.946 138 T HN 0.372 nan 8.240 nan 0.000 0.542 139 P HA 0.126 nan 4.420 nan 0.000 0.267 139 P C 1.268 178.545 177.300 -0.038 0.000 1.200 139 P CA -0.262 62.816 63.100 -0.037 0.000 0.772 139 P CB 0.364 32.049 31.700 -0.025 0.000 0.855 140 I N 0.788 121.312 120.570 -0.076 0.000 2.093 140 I HA -0.346 3.824 4.170 -0.000 0.000 0.239 140 I C 1.568 177.693 176.117 0.014 0.000 1.026 140 I CA 1.948 63.209 61.300 -0.066 0.000 1.295 140 I CB -1.531 36.351 38.000 -0.197 0.000 1.007 140 I HN 0.709 nan 8.210 nan 0.000 0.401 141 G N -0.137 108.762 108.800 0.165 0.000 2.645 141 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.246 141 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.246 141 G C 0.452 175.349 174.900 -0.005 0.000 1.322 141 G CA 0.085 45.247 45.100 0.103 0.000 0.898 141 G HN 0.185 nan 8.290 nan 0.000 0.573 142 M N -0.881 118.597 119.600 -0.204 0.000 2.513 142 M HA -0.245 4.235 4.480 -0.000 0.000 0.256 142 M C 2.191 178.504 176.300 0.021 0.000 1.061 142 M CA 2.594 57.776 55.300 -0.197 0.000 1.065 142 M CB -1.616 30.736 32.600 -0.413 0.000 1.279 142 M HN 0.601 nan 8.290 nan 0.000 0.453 143 Y N -0.253 120.057 120.300 0.016 0.000 2.542 143 Y HA 0.126 4.676 4.550 -0.000 0.000 0.326 143 Y C 2.166 178.120 175.900 0.092 0.000 1.218 143 Y CA -0.442 57.684 58.100 0.044 0.000 1.277 143 Y CB -0.806 37.673 38.460 0.033 0.000 1.064 143 Y HN 0.340 nan 8.280 nan 0.000 0.499 144 A N 0.697 123.644 122.820 0.212 0.000 1.865 144 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 144 A C 2.081 179.842 177.584 0.295 0.000 1.191 144 A CA 1.452 53.591 52.037 0.170 0.000 0.623 144 A CB -0.815 18.258 19.000 0.122 0.000 0.826 144 A HN 0.465 nan 8.150 nan 0.000 0.444 145 L N -0.223 121.157 121.223 0.262 0.000 1.978 145 L HA -0.249 4.091 4.340 -0.000 0.000 0.218 145 L C 2.472 179.520 176.870 0.297 0.000 1.075 145 L CA 2.778 57.784 54.840 0.277 0.000 0.767 145 L CB -0.794 41.380 42.059 0.192 0.000 0.890 145 L HN 0.529 nan 8.230 nan 0.000 0.434 146 R N 0.182 120.815 120.500 0.222 0.000 2.147 146 R HA -0.269 4.071 4.340 -0.000 0.000 0.225 146 R C 2.288 178.704 176.300 0.193 0.000 1.120 146 R CA 2.240 58.432 56.100 0.154 0.000 0.891 146 R CB -1.082 29.271 30.300 0.088 0.000 0.822 146 R HN 0.489 nan 8.270 nan 0.000 0.433 147 E N -1.394 118.952 120.200 0.244 0.000 2.279 147 E HA -0.307 4.043 4.350 -0.000 0.000 0.205 147 E C 1.630 178.408 176.600 0.297 0.000 1.028 147 E CA 1.763 58.331 56.400 0.281 0.000 0.830 147 E CB -0.371 29.551 29.700 0.370 0.000 0.736 147 E HN 0.505 nan 8.360 nan 0.000 0.478 148 Y N 0.565 121.013 120.300 0.248 0.000 2.084 148 Y HA -0.196 4.354 4.550 -0.000 0.000 0.279 148 Y C 1.837 177.639 175.900 -0.162 0.000 1.119 148 Y CA 1.966 59.995 58.100 -0.118 0.000 1.101 148 Y CB -0.849 37.699 38.460 0.146 0.000 0.989 148 Y HN 0.013 nan 8.280 nan 0.000 0.484 149 L N -0.415 120.657 121.223 -0.252 0.000 2.021 149 L HA -0.335 4.005 4.340 -0.000 0.000 0.215 149 L C 2.549 179.280 176.870 -0.232 0.000 1.074 149 L CA 1.813 56.451 54.840 -0.336 0.000 0.760 149 L CB -1.145 40.839 42.059 -0.125 0.000 0.889 149 L HN 0.168 nan 8.230 nan 0.000 0.433 150 S N -0.132 115.501 115.700 -0.111 0.000 2.368 150 S HA -0.291 4.179 4.470 -0.000 0.000 0.226 150 S C 2.162 176.697 174.600 -0.109 0.000 1.044 150 S CA 1.650 59.804 58.200 -0.077 0.000 1.062 150 S CB -0.490 62.700 63.200 -0.017 0.000 0.931 150 S HN 0.549 nan 8.310 nan 0.000 0.440 151 A N 0.984 123.723 122.820 -0.136 0.000 1.968 151 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 151 A C 2.089 179.552 177.584 -0.202 0.000 1.169 151 A CA 1.250 53.197 52.037 -0.149 0.000 0.638 151 A CB -0.415 18.489 19.000 -0.160 0.000 0.812 151 A HN 0.407 nan 8.150 nan 0.000 0.446 152 R N 0.268 120.575 120.500 -0.321 0.000 2.057 152 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 152 R C 2.661 178.837 176.300 -0.207 0.000 1.136 152 R CA 1.795 57.700 56.100 -0.325 0.000 0.952 152 R CB -0.316 29.637 30.300 -0.577 0.000 0.848 152 R HN 0.657 nan 8.270 nan 0.000 0.430 153 S N -0.190 115.393 115.700 -0.194 0.000 2.365 153 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 153 S C 1.926 176.473 174.600 -0.090 0.000 1.039 153 S CA 2.041 60.167 58.200 -0.123 0.000 1.033 153 S CB -0.949 62.188 63.200 -0.104 0.000 0.887 153 S HN 0.362 nan 8.310 nan 0.000 0.447 154 T N 2.354 116.855 114.554 -0.088 0.000 2.624 154 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 154 T C 1.878 176.545 174.700 -0.056 0.000 1.041 154 T CA 1.890 63.952 62.100 -0.063 0.000 1.159 154 T CB -0.846 67.987 68.868 -0.059 0.000 0.863 154 T HN 0.350 nan 8.240 nan 0.000 0.434 155 V N 1.230 121.104 119.914 -0.067 0.000 2.626 155 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 155 V C 2.390 178.461 176.094 -0.039 0.000 1.067 155 V CA 1.530 63.800 62.300 -0.051 0.000 1.081 155 V CB -0.673 31.114 31.823 -0.060 0.000 0.686 155 V HN 0.540 nan 8.190 nan 0.000 0.468 156 E N -0.017 120.154 120.200 -0.049 0.000 2.028 156 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 156 E C 2.025 178.608 176.600 -0.028 0.000 0.988 156 E CA 1.375 57.754 56.400 -0.035 0.000 0.799 156 E CB -0.192 29.479 29.700 -0.047 0.000 0.755 156 E HN 0.574 nan 8.360 nan 0.000 0.447 157 D N 1.087 121.467 120.400 -0.033 0.000 2.137 157 D HA -0.208 4.432 4.640 -0.000 0.000 0.189 157 D C 1.809 178.097 176.300 -0.019 0.000 0.998 157 D CA 1.371 55.356 54.000 -0.026 0.000 0.839 157 D CB -0.209 40.575 40.800 -0.028 0.000 0.962 157 D HN 0.112 nan 8.370 nan 0.000 0.446 158 K N 0.157 120.545 120.400 -0.020 0.000 2.113 158 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 158 K C 2.329 178.922 176.600 -0.010 0.000 1.047 158 K CA 0.731 57.009 56.287 -0.015 0.000 0.928 158 K CB -0.142 32.348 32.500 -0.017 0.000 0.716 158 K HN 0.193 nan 8.250 nan 0.000 0.446 159 L N 0.307 121.524 121.223 -0.010 0.000 2.307 159 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 159 L C 2.038 178.906 176.870 -0.003 0.000 1.099 159 L CA 0.399 55.237 54.840 -0.002 0.000 0.816 159 L CB 0.018 42.080 42.059 0.005 0.000 0.952 159 L HN 0.148 nan 8.230 nan 0.000 0.455 160 L N -1.367 119.852 121.223 -0.007 0.000 2.189 160 L HA 0.321 4.661 4.340 -0.000 0.000 0.199 160 L C 0.987 177.852 176.870 -0.008 0.000 1.074 160 L CA 0.642 55.478 54.840 -0.007 0.000 0.783 160 L CB -0.241 41.811 42.059 -0.011 0.000 0.955 160 L HN 0.292 nan 8.230 nan 0.000 0.460 173 G N -0.806 107.992 108.800 -0.003 0.000 2.509 173 G HA2 0.622 4.582 3.960 -0.000 0.000 0.328 173 G HA3 0.622 4.582 3.960 -0.000 0.000 0.328 173 G C 0.060 174.959 174.900 -0.002 0.000 1.194 173 G CA 0.451 45.549 45.100 -0.003 0.000 0.967 173 G HN 1.156 nan 8.290 nan 0.000 0.488 174 S N -1.109 114.590 115.700 -0.002 0.000 2.603 174 S HA 0.214 4.684 4.470 -0.000 0.000 0.268 174 S C 0.773 175.374 174.600 0.001 0.000 1.317 174 S CA -0.402 57.798 58.200 -0.001 0.000 1.012 174 S CB 1.114 64.312 63.200 -0.003 0.000 0.926 174 S HN 0.494 nan 8.310 nan 0.000 0.539 175 Q N 1.415 121.216 119.800 0.001 0.000 2.247 175 Q HA 0.158 4.498 4.340 -0.000 0.000 0.211 175 Q C 0.327 176.329 176.000 0.004 0.000 0.861 175 Q CA 0.011 55.816 55.803 0.003 0.000 0.949 175 Q CB 0.265 29.005 28.738 0.002 0.000 1.115 175 Q HN 0.606 nan 8.270 nan 0.000 0.507 176 S N 3.689 119.390 115.700 0.002 0.000 2.509 176 S HA 0.052 4.522 4.470 -0.000 0.000 0.287 176 S C -1.254 173.348 174.600 0.004 0.000 1.248 176 S CA -1.019 57.181 58.200 0.001 0.000 1.089 176 S CB 0.695 63.894 63.200 -0.002 0.000 0.900 176 S HN 0.072 nan 8.310 nan 0.000 0.496 177 P HA -0.009 nan 4.420 nan 0.000 0.222 177 P C 1.182 178.485 177.300 0.004 0.000 1.153 177 P CA 0.710 63.815 63.100 0.008 0.000 0.798 177 P CB 0.079 31.784 31.700 0.008 0.000 0.796 178 S N 0.171 115.870 115.700 -0.002 0.000 2.395 178 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 178 S C 1.851 176.442 174.600 -0.015 0.000 1.027 178 S CA 0.454 58.649 58.200 -0.009 0.000 0.965 178 S CB -1.097 62.098 63.200 -0.009 0.000 0.812 178 S HN 0.062 nan 8.310 nan 0.000 0.482 179 L N 1.564 122.781 121.223 -0.011 0.000 2.189 179 L HA -0.068 4.272 4.340 -0.000 0.000 0.214 179 L C 1.898 178.760 176.870 -0.014 0.000 1.097 179 L CA 1.339 56.170 54.840 -0.014 0.000 0.764 179 L CB -0.468 41.586 42.059 -0.009 0.000 0.900 179 L HN 0.262 nan 8.230 nan 0.000 0.436 180 L N -1.007 120.215 121.223 -0.002 0.000 2.007 180 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 180 L C 2.210 179.067 176.870 -0.023 0.000 1.073 180 L CA 1.680 56.530 54.840 0.017 0.000 0.744 180 L CB -0.466 41.618 42.059 0.041 0.000 0.898 180 L HN 0.241 nan 8.230 nan 0.000 0.435 181 L N -0.499 120.702 121.223 -0.036 0.000 2.265 181 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 181 L C 2.429 179.227 176.870 -0.121 0.000 1.117 181 L CA 1.292 56.081 54.840 -0.085 0.000 0.782 181 L CB -0.736 41.296 42.059 -0.045 0.000 0.914 181 L HN 0.479 nan 8.230 nan 0.000 0.441 182 E N 0.865 121.015 120.200 -0.084 0.000 2.106 182 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 182 E C 2.236 178.766 176.600 -0.117 0.000 0.984 182 E CA 0.774 57.126 56.400 -0.080 0.000 0.806 182 E CB 0.058 29.727 29.700 -0.052 0.000 0.750 182 E HN 0.337 nan 8.360 nan 0.000 0.458 183 L N 1.570 122.720 121.223 -0.122 0.000 1.970 183 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 183 L C 2.651 179.342 176.870 -0.298 0.000 1.071 183 L CA 2.170 56.934 54.840 -0.128 0.000 0.751 183 L CB -0.520 41.526 42.059 -0.021 0.000 0.889 183 L HN 0.052 nan 8.230 nan 0.000 0.432 184 R N -1.134 118.973 120.500 -0.654 0.000 2.119 184 R HA -0.291 4.049 4.340 -0.000 0.000 0.246 184 R C 2.349 178.378 176.300 -0.452 0.000 1.146 184 R CA 2.068 57.471 56.100 -1.163 0.000 0.962 184 R CB -0.316 29.367 30.300 -1.028 0.000 0.863 184 R HN 0.447 nan 8.270 nan 0.000 0.442 185 Q N 0.705 120.355 119.800 -0.251 0.000 2.020 185 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 185 Q C 2.026 177.991 176.000 -0.059 0.000 0.982 185 Q CA 1.967 57.703 55.803 -0.110 0.000 0.838 185 Q CB -0.227 28.468 28.738 -0.072 0.000 0.899 185 Q HN 0.490 nan 8.270 nan 0.000 0.423 186 I N 0.770 121.297 120.570 -0.072 0.000 2.194 186 I HA -0.319 3.850 4.170 -0.000 0.000 0.246 186 I C 1.654 177.792 176.117 0.034 0.000 1.093 186 I CA 1.430 62.696 61.300 -0.056 0.000 1.355 186 I CB -0.452 37.482 38.000 -0.111 0.000 1.046 186 I HN 0.250 nan 8.210 nan 0.000 0.413 187 D N 1.057 121.495 120.400 0.063 0.000 2.084 187 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 187 D C 2.229 178.557 176.300 0.047 0.000 0.990 187 D CA 1.841 55.915 54.000 0.123 0.000 0.826 187 D CB -0.072 40.833 40.800 0.174 0.000 0.971 187 D HN 0.386 nan 8.370 nan 0.000 0.453 188 A N 0.919 123.757 122.820 0.031 0.000 1.840 188 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 188 A C 1.978 179.496 177.584 -0.110 0.000 1.198 188 A CA 1.782 53.830 52.037 0.018 0.000 0.608 188 A CB -0.843 18.233 19.000 0.127 0.000 0.839 188 A HN 0.060 nan 8.150 nan 0.000 0.443 189 D N -1.259 119.128 120.400 -0.021 0.000 2.191 189 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 189 D C 1.508 177.835 176.300 0.045 0.000 1.007 189 D CA 1.763 55.768 54.000 0.008 0.000 0.865 189 D CB -0.249 40.605 40.800 0.090 0.000 0.929 189 D HN 0.347 nan 8.370 nan 0.000 0.447 190 F N -0.332 119.515 119.950 -0.173 0.000 2.186 190 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 190 F C 2.237 177.866 175.800 -0.284 0.000 1.090 190 F CA 0.722 58.592 58.000 -0.216 0.000 1.307 190 F CB -0.304 38.532 39.000 -0.272 0.000 1.019 190 F HN 0.039 nan 8.300 nan 0.000 0.489 191 M N -0.877 118.633 119.600 -0.151 0.000 2.296 191 M HA -0.127 4.353 4.480 -0.000 0.000 0.265 191 M C 2.271 178.382 176.300 -0.315 0.000 1.064 191 M CA 1.018 56.184 55.300 -0.223 0.000 1.109 191 M CB -1.273 31.231 32.600 -0.160 0.000 1.396 191 M HN 0.237 nan 8.290 nan 0.000 0.430 192 L N 0.748 121.708 121.223 -0.439 0.000 1.988 192 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 192 L C 2.224 178.937 176.870 -0.262 0.000 1.071 192 L CA 2.002 56.612 54.840 -0.384 0.000 0.744 192 L CB -0.835 41.008 42.059 -0.361 0.000 0.893 192 L HN 0.119 nan 8.230 nan 0.000 0.433 193 K N -0.914 119.318 120.400 -0.279 0.000 2.173 193 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 193 K C 1.833 178.186 176.600 -0.411 0.000 1.046 193 K CA 1.730 57.823 56.287 -0.323 0.000 0.929 193 K CB -0.204 32.031 32.500 -0.442 0.000 0.720 193 K HN 0.371 nan 8.250 nan 0.000 0.453 194 V N 1.584 121.230 119.914 -0.447 0.000 2.270 194 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 194 V C 2.208 178.054 176.094 -0.414 0.000 1.043 194 V CA 2.207 64.165 62.300 -0.572 0.000 1.014 194 V CB -0.585 30.988 31.823 -0.417 0.000 0.645 194 V HN 0.508 nan 8.190 nan 0.000 0.447 195 E N 0.651 120.707 120.200 -0.239 0.000 2.106 195 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 195 E C 2.179 178.710 176.600 -0.115 0.000 0.984 195 E CA 1.371 57.690 56.400 -0.135 0.000 0.806 195 E CB -0.541 29.117 29.700 -0.070 0.000 0.750 195 E HN 0.507 nan 8.360 nan 0.000 0.458 196 L N 0.831 121.974 121.223 -0.133 0.000 2.079 196 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 196 L C 2.725 179.565 176.870 -0.050 0.000 1.081 196 L CA 1.326 56.114 54.840 -0.087 0.000 0.752 196 L CB -0.484 41.517 42.059 -0.097 0.000 0.896 196 L HN 0.332 nan 8.230 nan 0.000 0.433 197 A N -0.226 122.522 122.820 -0.120 0.000 1.930 197 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 197 A C 2.423 180.042 177.584 0.059 0.000 1.176 197 A CA 1.572 53.587 52.037 -0.036 0.000 0.632 197 A CB -0.723 18.191 19.000 -0.142 0.000 0.819 197 A HN 0.498 nan 8.150 nan 0.000 0.445 198 T N -2.604 111.950 114.554 0.000 0.000 2.737 198 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 198 T C 1.823 176.556 174.700 0.054 0.000 1.038 198 T CA 2.059 64.206 62.100 0.078 0.000 1.144 198 T CB -1.206 67.687 68.868 0.042 0.000 0.866 198 T HN 0.291 nan 8.240 nan 0.000 0.434 199 T N 0.979 115.547 114.554 0.024 0.000 2.759 199 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 199 T C 1.815 176.545 174.700 0.049 0.000 1.042 199 T CA 1.590 63.699 62.100 0.015 0.000 1.140 199 T CB -0.560 68.298 68.868 -0.016 0.000 0.864 199 T HN 0.492 nan 8.240 nan 0.000 0.455 200 H N 0.956 120.010 119.070 -0.026 0.000 2.307 200 H HA 0.098 4.653 4.556 -0.000 0.000 0.303 200 H C 2.266 177.575 175.328 -0.032 0.000 1.073 200 H CA 0.798 56.831 56.048 -0.025 0.000 1.338 200 H CB -0.609 29.139 29.762 -0.024 0.000 1.389 200 H HN 0.133 nan 8.280 nan 0.000 0.503 201 L N 0.436 121.730 121.223 0.117 0.000 2.021 201 L HA -0.213 4.127 4.340 -0.000 0.000 0.215 201 L C 2.523 179.376 176.870 -0.028 0.000 1.074 201 L CA 1.643 56.479 54.840 -0.007 0.000 0.760 201 L CB -1.363 40.684 42.059 -0.021 0.000 0.889 201 L HN 0.255 nan 8.230 nan 0.000 0.433 202 S N -0.551 115.149 115.700 0.001 0.000 2.377 202 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 202 S C 1.910 176.506 174.600 -0.006 0.000 1.042 202 S CA 2.099 60.289 58.200 -0.016 0.000 1.086 202 S CB -0.647 62.554 63.200 0.001 0.000 0.995 202 S HN 0.503 nan 8.310 nan 0.000 0.428 203 T N 2.322 116.895 114.554 0.031 0.000 2.597 203 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 203 T C 1.845 176.571 174.700 0.043 0.000 1.053 203 T CA 1.928 64.053 62.100 0.041 0.000 1.165 203 T CB -0.472 68.428 68.868 0.053 0.000 0.863 203 T HN 0.153 nan 8.240 nan 0.000 0.427 204 M N 0.939 120.578 119.600 0.065 0.000 2.082 204 M HA -0.112 4.368 4.480 -0.000 0.000 0.258 204 M C 2.268 178.529 176.300 -0.066 0.000 1.071 204 M CA 1.425 56.726 55.300 0.002 0.000 1.103 204 M CB -1.002 31.564 32.600 -0.057 0.000 1.307 204 M HN 0.131 nan 8.290 nan 0.000 0.409 205 V N 0.004 119.827 119.914 -0.152 0.000 2.215 205 V HA -0.397 3.723 4.120 -0.000 0.000 0.249 205 V C 2.285 178.337 176.094 -0.071 0.000 1.054 205 V CA 2.543 64.695 62.300 -0.248 0.000 1.012 205 V CB -0.911 30.705 31.823 -0.346 0.000 0.639 205 V HN 0.469 nan 8.190 nan 0.000 0.448 206 R N 0.024 120.507 120.500 -0.028 0.000 2.165 206 R HA -0.281 4.059 4.340 -0.000 0.000 0.254 206 R C 2.352 178.686 176.300 0.056 0.000 1.153 206 R CA 1.842 57.959 56.100 0.028 0.000 0.971 206 R CB -0.761 29.552 30.300 0.021 0.000 0.878 206 R HN 0.619 nan 8.270 nan 0.000 0.449 207 A N 0.273 123.121 122.820 0.046 0.000 1.873 207 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 207 A C 2.358 180.003 177.584 0.101 0.000 1.186 207 A CA 1.502 53.578 52.037 0.065 0.000 0.616 207 A CB -0.622 18.410 19.000 0.053 0.000 0.823 207 A HN 0.132 nan 8.150 nan 0.000 0.442 208 V N 0.722 120.698 119.914 0.103 0.000 2.231 208 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 208 V C 2.466 178.721 176.094 0.268 0.000 1.054 208 V CA 2.314 64.725 62.300 0.186 0.000 1.015 208 V CB -0.857 31.080 31.823 0.189 0.000 0.638 208 V HN 0.604 nan 8.190 nan 0.000 0.444 209 I N 0.528 121.255 120.570 0.262 0.000 2.113 209 I HA -0.367 3.803 4.170 -0.000 0.000 0.242 209 I C 2.422 178.662 176.117 0.205 0.000 1.064 209 I CA 2.518 63.968 61.300 0.250 0.000 1.320 209 I CB -0.862 37.255 38.000 0.195 0.000 1.028 209 I HN 0.475 nan 8.210 nan 0.000 0.406 210 N N 1.262 120.058 118.700 0.161 0.000 2.007 210 N HA -0.236 4.504 4.740 -0.000 0.000 0.197 210 N C 1.871 177.486 175.510 0.175 0.000 1.050 210 N CA 2.336 55.471 53.050 0.141 0.000 0.856 210 N CB -0.305 38.245 38.487 0.104 0.000 1.050 210 N HN 0.349 nan 8.380 nan 0.000 0.423 211 A N -0.534 122.390 122.820 0.173 0.000 1.903 211 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 211 A C 2.322 180.053 177.584 0.244 0.000 1.191 211 A CA 1.820 53.960 52.037 0.172 0.000 0.638 211 A CB -1.541 17.546 19.000 0.146 0.000 0.823 211 A HN 0.698 nan 8.150 nan 0.000 0.451 212 Y N 0.187 120.573 120.300 0.144 0.000 2.089 212 Y HA -0.175 4.375 4.550 -0.000 0.000 0.282 212 Y C 2.072 178.092 175.900 0.200 0.000 1.139 212 Y CA 1.608 59.805 58.100 0.163 0.000 1.123 212 Y CB -0.262 38.301 38.460 0.171 0.000 0.980 212 Y HN 0.210 nan 8.280 nan 0.000 0.493 213 L N 0.415 121.947 121.223 0.514 0.000 2.263 213 L HA -0.280 4.059 4.340 -0.000 0.000 0.216 213 L C 2.026 179.131 176.870 0.393 0.000 1.111 213 L CA 1.033 56.099 54.840 0.378 0.000 0.773 213 L CB -0.411 41.761 42.059 0.188 0.000 0.906 213 L HN 0.427 nan 8.230 nan 0.000 0.439 214 L N -1.198 120.198 121.223 0.289 0.000 2.416 214 L HA 0.034 4.374 4.340 -0.000 0.000 0.216 214 L C 1.646 178.571 176.870 0.092 0.000 1.098 214 L CA 0.414 55.357 54.840 0.171 0.000 0.840 214 L CB -0.059 42.071 42.059 0.118 0.000 0.981 214 L HN 0.319 nan 8.230 nan 0.000 0.462 215 N N -0.981 117.783 118.700 0.108 0.000 2.193 215 N HA -0.062 4.678 4.740 -0.000 0.000 0.210 215 N C 1.549 176.981 175.510 -0.130 0.000 1.215 215 N CA 0.098 53.123 53.050 -0.041 0.000 0.901 215 N CB 0.230 38.700 38.487 -0.028 0.000 1.060 215 N HN 0.430 nan 8.380 nan 0.000 0.508 216 W N 2.944 124.225 121.300 -0.031 0.000 2.257 216 W HA -0.270 4.390 4.660 -0.000 0.000 0.325 216 W C 1.275 177.744 176.519 -0.084 0.000 1.296 216 W CA 0.891 58.175 57.345 -0.100 0.000 1.297 216 W CB -1.085 28.471 29.460 0.160 0.000 1.131 216 W HN -0.050 nan 8.180 nan 0.000 0.492 217 K N 0.551 120.120 120.400 -1.385 0.000 2.089 217 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 217 K C 2.321 178.612 176.600 -0.516 0.000 1.048 217 K CA 2.274 57.788 56.287 -1.288 0.000 0.926 217 K CB -0.116 31.641 32.500 -1.238 0.000 0.714 217 K HN -0.020 nan 8.250 nan 0.000 0.448 218 K N 0.404 120.581 120.400 -0.373 0.000 2.137 218 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 218 K C 2.113 178.618 176.600 -0.159 0.000 1.052 218 K CA 0.534 56.691 56.287 -0.216 0.000 0.961 218 K CB -0.175 32.224 32.500 -0.169 0.000 0.741 218 K HN 0.175 nan 8.250 nan 0.000 0.452 219 L N 0.984 122.112 121.223 -0.158 0.000 2.051 219 L HA -0.228 4.112 4.340 -0.000 0.000 0.214 219 L C 2.141 178.955 176.870 -0.094 0.000 1.076 219 L CA 1.121 55.879 54.840 -0.136 0.000 0.758 219 L CB -0.267 41.671 42.059 -0.202 0.000 0.890 219 L HN 0.120 nan 8.230 nan 0.000 0.433 220 I N -1.563 118.975 120.570 -0.054 0.000 2.585 220 I HA -0.061 4.109 4.170 -0.000 0.000 0.254 220 I C 0.961 177.054 176.117 -0.040 0.000 1.129 220 I CA 0.740 62.034 61.300 -0.010 0.000 1.455 220 I CB -0.488 37.560 38.000 0.080 0.000 1.111 220 I HN 0.238 nan 8.210 nan 0.000 0.433 221 Q N 2.522 122.274 119.800 -0.081 0.000 2.569 221 Q HA 0.213 4.553 4.340 -0.000 0.000 0.226 221 Q C -1.522 174.420 176.000 -0.097 0.000 1.136 221 Q CA -1.917 53.831 55.803 -0.091 0.000 0.947 221 Q CB 1.028 29.695 28.738 -0.118 0.000 1.218 221 Q HN 0.233 nan 8.270 nan 0.000 0.547 222 P HA -0.181 nan 4.420 nan 0.000 0.218 222 P C -0.274 176.981 177.300 -0.075 0.000 1.146 222 P CA 1.258 64.314 63.100 -0.074 0.000 0.813 222 P CB 0.493 32.157 31.700 -0.062 0.000 0.778 223 R N -1.926 118.524 120.500 -0.085 0.000 2.979 223 R HA 0.481 4.821 4.340 -0.000 0.000 0.245 223 R C -0.486 175.740 176.300 -0.123 0.000 1.104 223 R CA -0.671 55.373 56.100 -0.095 0.000 1.056 223 R CB -0.088 30.163 30.300 -0.081 0.000 1.265 223 R HN -0.108 nan 8.270 nan 0.000 0.470 224 G N 0.367 109.074 108.800 -0.155 0.000 2.503 224 G HA2 0.531 4.491 3.960 -0.000 0.000 0.257 224 G HA3 0.531 4.491 3.960 -0.000 0.000 0.257 224 G C -0.174 174.529 174.900 -0.329 0.000 1.214 224 G CA -0.299 44.661 45.100 -0.234 0.000 0.839 224 G HN 0.757 nan 8.290 nan 0.000 0.559 225 G N 0.365 108.940 108.800 -0.375 0.000 2.975 225 G HA2 0.467 4.426 3.960 -0.000 0.000 0.299 225 G HA3 0.467 4.426 3.960 -0.000 0.000 0.299 225 G C -0.449 174.290 174.900 -0.269 0.000 1.587 225 G CA -0.557 44.343 45.100 -0.334 0.000 1.052 225 G HN 0.783 nan 8.290 nan 0.000 0.545 226 H N 2.027 121.082 119.070 -0.025 0.000 2.490 226 H HA 0.308 4.864 4.556 -0.000 0.000 0.285 226 H C 1.758 177.085 175.328 -0.002 0.000 1.127 226 H CA -1.124 54.917 56.048 -0.012 0.000 0.993 226 H CB -0.085 29.675 29.762 -0.004 0.000 1.653 226 H HN 0.356 nan 8.280 nan 0.000 0.557 227 L N 0.199 121.474 121.223 0.087 0.000 2.171 227 L HA -0.285 4.055 4.340 -0.000 0.000 0.216 227 L C 1.338 178.278 176.870 0.117 0.000 1.084 227 L CA 1.603 56.474 54.840 0.052 0.000 0.771 227 L CB -0.296 41.682 42.059 -0.135 0.000 0.890 227 L HN 0.424 nan 8.230 nan 0.000 0.437 228 D N -0.251 120.202 120.400 0.088 0.000 2.322 228 D HA -0.146 4.494 4.640 -0.000 0.000 0.210 228 D C 2.001 178.357 176.300 0.094 0.000 0.983 228 D CA 1.296 55.347 54.000 0.085 0.000 0.902 228 D CB 0.040 40.875 40.800 0.059 0.000 0.905 228 D HN 0.331 nan 8.370 nan 0.000 0.483 229 V N -0.069 119.907 119.914 0.103 0.000 3.174 229 V HA 0.003 4.123 4.120 -0.000 0.000 0.254 229 V C 2.216 178.358 176.094 0.080 0.000 1.120 229 V CA 0.503 62.843 62.300 0.066 0.000 1.114 229 V CB 0.223 32.056 31.823 0.017 0.000 0.756 229 V HN 0.132 nan 8.190 nan 0.000 0.467 230 L N -2.009 119.312 121.223 0.164 0.000 2.642 230 L HA 0.315 4.655 4.340 -0.000 0.000 0.233 230 L C 0.016 176.927 176.870 0.070 0.000 1.077 230 L CA 0.291 55.208 54.840 0.127 0.000 0.879 230 L CB 0.597 42.766 42.059 0.184 0.000 1.151 230 L HN 0.259 nan 8.230 nan 0.000 0.495 231 Y N -0.188 120.119 120.300 0.012 0.000 2.393 231 Y HA 0.725 5.275 4.550 -0.000 0.000 0.341 231 Y C 0.131 176.035 175.900 0.007 0.000 0.988 231 Y CA -1.126 56.979 58.100 0.008 0.000 1.078 231 Y CB 1.613 40.078 38.460 0.008 0.000 1.203 231 Y HN -0.072 nan 8.280 nan 0.000 0.453 232 R N 0.000 120.581 120.500 0.135 0.000 2.786 232 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 232 R CA 0.000 56.149 56.100 0.081 0.000 0.921 232 R CB 0.000 30.335 30.300 0.059 0.000 0.687 232 R HN 0.000 nan 8.270 nan 0.000 0.535