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 1edt_1_A DATA FIRST_RESID 6 DATA SEQUENCE KQGPTSVAYV EVNNNSMLNV GKYTLADGGG NAFDVAVIFA ANINYDTGTK DATA SEQUENCE TAYLHFNENV QRVLDNAVTQ IRPLQQQGIK VLLSVLGNHQ GAGFANFPSQ DATA SEQUENCE QAASAFAKQL SDAVAKYGLD GVDFDDEYAE YGNNGTAQPN DSSFVHLVTA DATA SEQUENCE LRANMPDKII SLYNIGPAAS RLSYGGVDVS DKFDYAWNPY YGTWQVPGIA DATA SEQUENCE LPKAQLSPAA VEIGRTSRST VADLARRTVD EGYGVYLTYN LDGGDRTADV DATA SEQUENCE SAFTRELYGS EAVRT 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.569 176.600 -0.052 0.000 0.988 6 K CA 0.000 56.214 56.287 -0.122 0.000 0.838 6 K CB 0.000 32.386 32.500 -0.191 0.000 1.064 7 Q N 0.715 120.530 119.800 0.024 0.000 2.356 7 Q HA 0.840 5.180 4.340 0.000 0.000 0.270 7 Q C -0.499 175.646 176.000 0.242 0.000 1.058 7 Q CA 0.051 55.914 55.803 0.099 0.000 0.802 7 Q CB 2.140 30.929 28.738 0.086 0.000 1.303 7 Q HN 0.872 nan 8.270 nan 0.000 0.444 8 G N 2.276 111.231 108.800 0.259 0.000 2.369 8 G HA2 0.150 4.110 3.960 0.000 0.000 0.307 8 G HA3 0.150 4.110 3.960 0.000 0.000 0.307 8 G C -2.919 172.190 174.900 0.349 0.000 1.327 8 G CA -1.044 44.264 45.100 0.346 0.000 0.963 8 G HN 0.503 nan 8.290 nan 0.000 0.590 9 P HA 0.347 nan 4.420 nan 0.000 0.268 9 P C 0.203 177.705 177.300 0.335 0.000 1.208 9 P CA 0.158 63.415 63.100 0.263 0.000 0.777 9 P CB 0.427 32.248 31.700 0.202 0.000 0.875 10 T N 1.681 116.398 114.554 0.271 0.000 2.834 10 T HA 0.287 4.637 4.350 0.000 0.000 0.298 10 T C 0.352 175.193 174.700 0.236 0.000 0.966 10 T CA -0.177 62.063 62.100 0.233 0.000 1.141 10 T CB -0.264 68.705 68.868 0.168 0.000 0.905 10 T HN 0.434 nan 8.240 nan 0.000 0.535 11 S N 2.607 118.480 115.700 0.289 0.000 2.525 11 S HA 0.725 5.196 4.470 0.000 0.000 0.290 11 S C -0.377 174.364 174.600 0.235 0.000 1.152 11 S CA -0.824 57.556 58.200 0.300 0.000 1.072 11 S CB 1.231 64.687 63.200 0.426 0.000 1.027 11 S HN 0.396 nan 8.310 nan 0.000 0.500 12 V N 1.397 121.372 119.914 0.102 0.000 2.628 12 V HA 0.859 4.979 4.120 0.000 0.000 0.306 12 V C 0.017 176.081 176.094 -0.049 0.000 1.045 12 V CA -0.719 61.544 62.300 -0.062 0.000 0.905 12 V CB 1.613 33.193 31.823 -0.404 0.000 0.997 12 V HN 1.229 nan 8.190 nan 0.000 0.436 13 A N 3.386 126.092 122.820 -0.191 0.000 2.335 13 A HA 0.802 5.122 4.320 0.000 0.000 0.304 13 A C -1.518 175.923 177.584 -0.238 0.000 1.118 13 A CA -0.410 51.418 52.037 -0.348 0.000 0.757 13 A CB 0.702 19.146 19.000 -0.925 0.000 1.188 13 A HN 0.660 nan 8.150 nan 0.000 0.460 14 Y N 1.319 121.457 120.300 -0.269 0.000 2.320 14 Y HA 0.489 5.039 4.550 0.000 0.000 0.334 14 Y C 0.163 175.910 175.900 -0.255 0.000 1.055 14 Y CA -0.289 57.713 58.100 -0.164 0.000 1.143 14 Y CB 1.906 40.372 38.460 0.010 0.000 1.193 14 Y HN 0.402 nan 8.280 nan 0.000 0.477 15 V N 4.022 123.909 119.914 -0.046 0.000 2.487 15 V HA 0.249 4.369 4.120 0.000 0.000 0.298 15 V C -0.476 175.649 176.094 0.051 0.000 1.028 15 V CA -1.265 60.987 62.300 -0.079 0.000 0.860 15 V CB 1.621 33.386 31.823 -0.096 0.000 0.991 15 V HN 0.660 nan 8.190 nan 0.000 0.427 16 E N 3.159 123.371 120.200 0.019 0.000 2.003 16 E HA 0.089 4.439 4.350 0.000 0.000 0.279 16 E C 1.033 177.676 176.600 0.072 0.000 1.132 16 E CA -0.164 56.324 56.400 0.147 0.000 0.888 16 E CB 1.617 31.380 29.700 0.105 0.000 1.056 16 E HN 0.700 nan 8.360 nan 0.000 0.399 17 V N 0.853 120.810 119.914 0.072 0.000 3.078 17 V HA -0.211 3.909 4.120 0.000 0.000 0.265 17 V C 1.303 177.404 176.094 0.012 0.000 1.122 17 V CA 1.038 63.346 62.300 0.013 0.000 1.141 17 V CB -0.400 31.410 31.823 -0.022 0.000 0.735 17 V HN 0.409 nan 8.190 nan 0.000 0.498 18 N N 2.110 120.832 118.700 0.038 0.000 2.309 18 N HA -0.078 4.662 4.740 0.000 0.000 0.182 18 N C 1.391 176.914 175.510 0.022 0.000 1.018 18 N CA 1.698 54.767 53.050 0.031 0.000 0.876 18 N CB -0.330 38.188 38.487 0.053 0.000 0.972 18 N HN 0.714 nan 8.380 nan 0.000 0.434 19 N N -0.593 118.119 118.700 0.019 0.000 2.297 19 N HA 0.091 4.831 4.740 0.000 0.000 0.208 19 N C -0.456 175.051 175.510 -0.006 0.000 1.176 19 N CA 0.039 53.093 53.050 0.006 0.000 0.882 19 N CB 0.583 39.073 38.487 0.005 0.000 1.134 19 N HN 0.186 nan 8.380 nan 0.000 0.489 20 N N -0.656 118.037 118.700 -0.012 0.000 2.455 20 N HA 0.239 4.979 4.740 0.000 0.000 0.278 20 N C -1.277 174.219 175.510 -0.023 0.000 1.291 20 N CA -0.524 52.514 53.050 -0.020 0.000 0.780 20 N CB 2.172 40.639 38.487 -0.034 0.000 1.520 20 N HN -0.194 nan 8.380 nan 0.000 0.486 21 S N 0.459 116.147 115.700 -0.021 0.000 2.584 21 S HA 0.200 4.670 4.470 0.000 0.000 0.273 21 S C 1.103 175.684 174.600 -0.032 0.000 1.311 21 S CA -0.478 57.708 58.200 -0.024 0.000 1.034 21 S CB 0.433 63.623 63.200 -0.017 0.000 0.939 21 S HN 0.466 nan 8.310 nan 0.000 0.513 22 M N 4.019 123.595 119.600 -0.039 0.000 2.229 22 M HA -0.014 4.466 4.480 0.000 0.000 0.264 22 M C 1.754 178.035 176.300 -0.031 0.000 1.063 22 M CA 1.251 56.522 55.300 -0.048 0.000 1.114 22 M CB -1.339 31.229 32.600 -0.054 0.000 1.387 22 M HN 0.698 nan 8.290 nan 0.000 0.420 23 L N -0.094 121.118 121.223 -0.019 0.000 2.189 23 L HA -0.271 4.069 4.340 0.000 0.000 0.214 23 L C 1.748 178.627 176.870 0.014 0.000 1.097 23 L CA 1.229 56.066 54.840 -0.005 0.000 0.764 23 L CB -1.115 40.939 42.059 -0.009 0.000 0.900 23 L HN 0.423 nan 8.230 nan 0.000 0.436 24 N N -0.570 118.144 118.700 0.023 0.000 2.272 24 N HA -0.152 4.588 4.740 0.000 0.000 0.185 24 N C 1.771 177.383 175.510 0.170 0.000 1.014 24 N CA 0.888 53.986 53.050 0.079 0.000 0.870 24 N CB -0.100 38.446 38.487 0.098 0.000 0.975 24 N HN 0.067 nan 8.380 nan 0.000 0.433 25 V N 0.163 120.126 119.914 0.082 0.000 2.568 25 V HA -0.156 3.964 4.120 0.000 0.000 0.253 25 V C 2.172 178.420 176.094 0.257 0.000 1.072 25 V CA 1.941 64.297 62.300 0.094 0.000 1.084 25 V CB -0.878 30.908 31.823 -0.062 0.000 0.676 25 V HN 0.468 nan 8.190 nan 0.000 0.469 26 G N -0.674 108.213 108.800 0.146 0.000 2.777 26 G HA2 -0.075 3.885 3.960 0.000 0.000 0.211 26 G HA3 -0.075 3.885 3.960 0.000 0.000 0.211 26 G C 1.433 176.377 174.900 0.074 0.000 1.149 26 G CA -0.075 45.096 45.100 0.117 0.000 0.785 26 G HN 0.485 nan 8.290 nan 0.000 0.536 27 K N -0.356 120.050 120.400 0.010 0.000 2.486 27 K HA 0.068 4.388 4.320 0.000 0.000 0.194 27 K C -0.507 175.880 176.600 -0.355 0.000 1.033 27 K CA 0.190 56.349 56.287 -0.213 0.000 1.004 27 K CB 0.135 32.416 32.500 -0.365 0.000 0.798 27 K HN 0.379 nan 8.250 nan 0.000 0.495 28 Y N 1.218 121.585 120.300 0.112 0.000 2.342 28 Y HA 0.146 4.696 4.550 0.000 0.000 0.338 28 Y C 0.526 176.437 175.900 0.019 0.000 0.965 28 Y CA -0.774 57.369 58.100 0.070 0.000 1.159 28 Y CB 1.381 39.915 38.460 0.124 0.000 1.157 28 Y HN -0.080 nan 8.280 nan 0.000 0.486 29 T N 0.683 115.288 114.554 0.084 0.000 2.916 29 T HA 0.628 4.978 4.350 0.000 0.000 0.292 29 T C -0.645 174.053 174.700 -0.004 0.000 1.064 29 T CA -1.112 61.002 62.100 0.024 0.000 1.011 29 T CB 1.238 70.107 68.868 0.001 0.000 1.152 29 T HN 0.429 nan 8.240 nan 0.000 0.510 30 L N 2.111 123.314 121.223 -0.034 0.000 2.410 30 L HA 0.363 4.703 4.340 0.000 0.000 0.273 30 L C 1.917 178.772 176.870 -0.025 0.000 1.144 30 L CA -0.655 54.162 54.840 -0.037 0.000 0.863 30 L CB 0.666 42.690 42.059 -0.059 0.000 1.140 30 L HN 1.073 nan 8.230 nan 0.000 0.463 31 A N 2.875 125.683 122.820 -0.020 0.000 1.948 31 A HA -0.193 4.128 4.320 0.000 0.000 0.220 31 A C 1.640 179.216 177.584 -0.014 0.000 1.177 31 A CA 1.674 53.702 52.037 -0.016 0.000 0.636 31 A CB -0.218 18.773 19.000 -0.015 0.000 0.815 31 A HN 0.835 nan 8.150 nan 0.000 0.449 32 D N -1.027 119.366 120.400 -0.012 0.000 2.297 32 D HA 0.054 4.694 4.640 0.000 0.000 0.233 32 D C 2.264 178.555 176.300 -0.015 0.000 1.056 32 D CA 1.288 55.282 54.000 -0.010 0.000 0.938 32 D CB -1.110 39.689 40.800 -0.002 0.000 1.048 32 D HN 0.305 nan 8.370 nan 0.000 0.442 33 G N -0.036 108.751 108.800 -0.021 0.000 2.513 33 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 33 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 33 G C 1.252 176.131 174.900 -0.035 0.000 1.160 33 G CA 1.994 47.073 45.100 -0.034 0.000 0.767 33 G HN 0.622 nan 8.290 nan 0.000 0.571 34 G N -1.506 107.272 108.800 -0.037 0.000 2.176 34 G HA2 0.022 3.982 3.960 0.000 0.000 0.253 34 G HA3 0.022 3.982 3.960 0.000 0.000 0.253 34 G C 0.836 175.714 174.900 -0.036 0.000 0.979 34 G CA 0.679 45.761 45.100 -0.030 0.000 0.641 34 G HN 1.304 nan 8.290 nan 0.000 0.530 35 G N -0.311 108.452 108.800 -0.061 0.000 2.621 35 G HA2 0.470 4.430 3.960 0.000 0.000 0.271 35 G HA3 0.470 4.430 3.960 0.000 0.000 0.271 35 G C 0.101 174.960 174.900 -0.067 0.000 1.236 35 G CA -0.077 44.978 45.100 -0.073 0.000 0.958 35 G HN 0.561 nan 8.290 nan 0.000 0.512 36 N N -0.462 118.206 118.700 -0.052 0.000 2.518 36 N HA 0.363 5.103 4.740 0.000 0.000 0.266 36 N C 1.157 176.634 175.510 -0.055 0.000 1.196 36 N CA 0.148 53.197 53.050 -0.001 0.000 0.947 36 N CB 1.523 40.042 38.487 0.055 0.000 1.098 36 N HN 0.495 nan 8.380 nan 0.000 0.450 37 A N 1.997 124.800 122.820 -0.029 0.000 2.016 37 A HA 0.078 4.398 4.320 0.000 0.000 0.217 37 A C -0.103 177.347 177.584 -0.225 0.000 1.162 37 A CA 0.927 52.856 52.037 -0.180 0.000 0.662 37 A CB -0.124 18.682 19.000 -0.324 0.000 0.812 37 A HN 0.551 nan 8.150 nan 0.000 0.450 38 F N -0.630 119.433 119.950 0.188 0.000 2.495 38 F HA 0.403 4.930 4.527 0.000 0.000 0.327 38 F C 0.501 176.364 175.800 0.104 0.000 1.103 38 F CA -1.132 56.975 58.000 0.179 0.000 0.949 38 F CB 1.683 40.775 39.000 0.152 0.000 1.142 38 F HN 0.024 nan 8.300 nan 0.000 0.457 39 D N 1.018 121.595 120.400 0.295 0.000 2.379 39 D HA 0.140 4.780 4.640 0.000 0.000 0.218 39 D C -0.165 176.213 176.300 0.130 0.000 1.006 39 D CA 1.022 55.126 54.000 0.172 0.000 0.893 39 D CB 1.095 41.985 40.800 0.149 0.000 1.019 39 D HN 0.094 nan 8.370 nan 0.000 0.503 40 V N 0.889 120.868 119.914 0.108 0.000 2.638 40 V HA 0.665 4.785 4.120 0.000 0.000 0.306 40 V C -0.645 175.418 176.094 -0.052 0.000 1.052 40 V CA -1.032 61.285 62.300 0.027 0.000 0.885 40 V CB 1.960 33.779 31.823 -0.006 0.000 0.999 40 V HN 0.090 nan 8.190 nan 0.000 0.424 41 A N 4.083 126.854 122.820 -0.083 0.000 2.342 41 A HA 0.927 5.248 4.320 0.000 0.000 0.323 41 A C -0.997 176.464 177.584 -0.205 0.000 1.125 41 A CA -0.598 51.340 52.037 -0.163 0.000 0.785 41 A CB 1.764 20.696 19.000 -0.113 0.000 1.221 41 A HN 0.738 nan 8.150 nan 0.000 0.463 42 V N 3.333 123.044 119.914 -0.338 0.000 2.487 42 V HA 0.329 4.449 4.120 0.000 0.000 0.298 42 V C -0.262 175.702 176.094 -0.215 0.000 1.028 42 V CA -0.271 61.797 62.300 -0.386 0.000 0.860 42 V CB 1.503 32.757 31.823 -0.949 0.000 0.991 42 V HN 0.759 nan 8.190 nan 0.000 0.427 43 I N 5.194 125.702 120.570 -0.103 0.000 2.421 43 I HA 0.211 4.381 4.170 0.000 0.000 0.291 43 I C -0.527 175.648 176.117 0.096 0.000 1.089 43 I CA 0.328 61.608 61.300 -0.033 0.000 1.354 43 I CB 0.085 38.027 38.000 -0.097 0.000 1.413 43 I HN 0.512 nan 8.210 nan 0.000 0.513 44 F N 7.328 127.291 119.950 0.023 0.000 2.361 44 F HA 0.752 5.279 4.527 0.000 0.000 0.364 44 F C 0.075 175.944 175.800 0.115 0.000 1.117 44 F CA -0.303 57.789 58.000 0.154 0.000 1.071 44 F CB 0.725 39.925 39.000 0.334 0.000 1.188 44 F HN 0.493 nan 8.300 nan 0.000 0.464 45 A N 3.710 126.393 122.820 -0.229 0.000 2.601 45 A HA 0.842 5.163 4.320 0.000 0.000 0.291 45 A C -1.550 175.951 177.584 -0.138 0.000 1.075 45 A CA -0.378 51.464 52.037 -0.324 0.000 0.671 45 A CB 0.557 18.995 19.000 -0.937 0.000 1.277 45 A HN 1.082 nan 8.150 nan 0.000 0.417 46 A N 0.385 123.202 122.820 -0.006 0.000 2.246 46 A HA 0.785 5.105 4.320 0.000 0.000 0.291 46 A C -0.002 177.680 177.584 0.163 0.000 1.103 46 A CA -0.374 51.765 52.037 0.170 0.000 0.844 46 A CB 0.286 19.515 19.000 0.382 0.000 1.136 46 A HN 0.905 nan 8.150 nan 0.000 0.500 47 N N -1.323 117.503 118.700 0.211 0.000 2.380 47 N HA 0.553 5.293 4.740 0.000 0.000 0.290 47 N C -1.177 174.456 175.510 0.206 0.000 1.236 47 N CA -0.560 52.594 53.050 0.173 0.000 0.780 47 N CB 2.340 40.923 38.487 0.159 0.000 1.438 47 N HN 0.634 nan 8.380 nan 0.000 0.491 48 I N 1.224 121.853 120.570 0.097 0.000 2.359 48 I HA 0.425 4.595 4.170 0.000 0.000 0.284 48 I C -1.090 174.910 176.117 -0.195 0.000 1.018 48 I CA -0.390 60.940 61.300 0.051 0.000 1.173 48 I CB 0.188 38.115 38.000 -0.122 0.000 1.326 48 I HN 0.478 nan 8.210 nan 0.000 0.462 49 N N 5.573 124.061 118.700 -0.352 0.000 2.458 49 N HA 0.370 5.110 4.740 0.000 0.000 0.271 49 N C -1.604 173.672 175.510 -0.391 0.000 1.210 49 N CA -0.087 52.630 53.050 -0.556 0.000 0.978 49 N CB 0.769 38.584 38.487 -1.121 0.000 1.206 49 N HN 0.552 nan 8.380 nan 0.000 0.536 50 Y N -0.089 120.022 120.300 -0.316 0.000 2.373 50 Y HA 0.253 4.803 4.550 0.000 0.000 0.336 50 Y C -1.222 174.746 175.900 0.114 0.000 0.979 50 Y CA -1.063 56.984 58.100 -0.088 0.000 1.080 50 Y CB 1.159 39.534 38.460 -0.142 0.000 1.190 50 Y HN 0.398 nan 8.280 nan 0.000 0.446 51 D N 3.991 124.267 120.400 -0.206 0.000 2.380 51 D HA 0.095 4.735 4.640 0.000 0.000 0.230 51 D C 0.983 176.903 176.300 -0.633 0.000 1.154 51 D CA 0.253 54.125 54.000 -0.214 0.000 0.859 51 D CB 1.421 42.159 40.800 -0.103 0.000 1.045 51 D HN 0.811 nan 8.370 nan 0.000 0.495 52 T N 0.302 114.587 114.554 -0.449 0.000 2.995 52 T HA -0.008 4.342 4.350 0.000 0.000 0.269 52 T C 1.855 176.436 174.700 -0.199 0.000 1.091 52 T CA 0.760 62.648 62.100 -0.354 0.000 1.128 52 T CB -0.023 68.795 68.868 -0.082 0.000 0.891 52 T HN 0.324 nan 8.240 nan 0.000 0.492 53 G N 2.129 110.833 108.800 -0.161 0.000 2.433 53 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 53 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 53 G C 1.771 176.613 174.900 -0.096 0.000 1.186 53 G CA 1.463 46.503 45.100 -0.101 0.000 0.779 53 G HN 0.673 nan 8.290 nan 0.000 0.543 54 T N -2.487 111.993 114.554 -0.124 0.000 3.060 54 T HA 0.260 4.610 4.350 0.000 0.000 0.249 54 T C 0.882 175.531 174.700 -0.084 0.000 1.079 54 T CA 0.490 62.541 62.100 -0.083 0.000 1.013 54 T CB -0.008 68.821 68.868 -0.065 0.000 0.975 54 T HN 0.380 nan 8.240 nan 0.000 0.518 55 K N 1.882 122.160 120.400 -0.203 0.000 3.125 55 K HA -0.135 4.185 4.320 0.000 0.000 0.268 55 K C -0.384 176.218 176.600 0.005 0.000 1.078 55 K CA 0.834 57.026 56.287 -0.159 0.000 0.775 55 K CB -2.643 29.902 32.500 0.075 0.000 1.253 55 K HN 0.786 nan 8.250 nan 0.000 0.486 56 T N -2.702 111.793 114.554 -0.098 0.000 2.893 56 T HA 0.742 5.092 4.350 0.000 0.000 0.291 56 T C -0.088 174.748 174.700 0.226 0.000 1.028 56 T CA -0.514 61.665 62.100 0.130 0.000 0.995 56 T CB 2.264 71.206 68.868 0.123 0.000 1.051 56 T HN 0.311 nan 8.240 nan 0.000 0.470 57 A N 2.195 125.207 122.820 0.320 0.000 2.302 57 A HA 0.805 5.125 4.320 0.000 0.000 0.285 57 A C -0.755 177.106 177.584 0.462 0.000 1.105 57 A CA -0.833 51.372 52.037 0.280 0.000 0.816 57 A CB 0.063 19.072 19.000 0.015 0.000 1.067 57 A HN 1.259 nan 8.150 nan 0.000 0.489 58 Y N -0.466 120.013 120.300 0.299 0.000 2.571 58 Y HA 0.638 5.188 4.550 0.000 0.000 0.341 58 Y C -1.207 174.944 175.900 0.418 0.000 1.076 58 Y CA -1.708 56.602 58.100 0.350 0.000 1.029 58 Y CB 0.741 39.294 38.460 0.156 0.000 1.308 58 Y HN 0.592 nan 8.280 nan 0.000 0.461 59 L N 4.400 125.852 121.223 0.381 0.000 2.380 59 L HA 0.381 4.721 4.340 0.000 0.000 0.273 59 L C -0.508 176.368 176.870 0.010 0.000 1.138 59 L CA 0.261 55.193 54.840 0.154 0.000 0.832 59 L CB 0.237 42.207 42.059 -0.147 0.000 1.124 59 L HN 0.917 nan 8.230 nan 0.000 0.454 60 H N 4.888 123.869 119.070 -0.148 0.000 2.679 60 H HA 0.379 4.936 4.556 0.000 0.000 0.360 60 H C -1.797 173.525 175.328 -0.011 0.000 1.105 60 H CA -0.770 55.194 56.048 -0.140 0.000 1.196 60 H CB 1.160 30.869 29.762 -0.088 0.000 1.636 60 H HN 0.430 nan 8.280 nan 0.000 0.531 61 F N 4.245 123.907 119.950 -0.480 0.000 2.426 61 F HA 0.200 4.727 4.527 0.000 0.000 0.348 61 F C 0.929 176.361 175.800 -0.612 0.000 1.124 61 F CA -1.149 56.596 58.000 -0.426 0.000 1.008 61 F CB 1.018 39.900 39.000 -0.198 0.000 1.139 61 F HN 0.556 nan 8.300 nan 0.000 0.452 62 N N 2.159 120.691 118.700 -0.279 0.000 2.288 62 N HA 0.009 4.749 4.740 0.000 0.000 0.237 62 N C 0.761 176.254 175.510 -0.028 0.000 1.311 62 N CA -0.162 52.811 53.050 -0.129 0.000 0.909 62 N CB 0.892 39.380 38.487 0.002 0.000 1.167 62 N HN 0.773 nan 8.380 nan 0.000 0.476 63 E N 0.279 120.491 120.200 0.018 0.000 2.209 63 E HA -0.251 4.100 4.350 0.000 0.000 0.196 63 E C 0.794 177.388 176.600 -0.010 0.000 0.993 63 E CA 1.196 57.607 56.400 0.019 0.000 0.819 63 E CB -0.249 29.471 29.700 0.033 0.000 0.745 63 E HN 0.524 nan 8.360 nan 0.000 0.477 64 N N 0.894 119.584 118.700 -0.018 0.000 2.171 64 N HA -0.080 4.660 4.740 0.000 0.000 0.184 64 N C 2.026 177.487 175.510 -0.081 0.000 1.021 64 N CA 1.359 54.388 53.050 -0.035 0.000 0.854 64 N CB -0.086 38.391 38.487 -0.017 0.000 0.994 64 N HN 0.112 nan 8.380 nan 0.000 0.426 65 V N 1.602 121.452 119.914 -0.107 0.000 2.358 65 V HA -0.192 3.928 4.120 0.000 0.000 0.246 65 V C 2.568 178.480 176.094 -0.303 0.000 1.047 65 V CA 1.445 63.616 62.300 -0.214 0.000 1.035 65 V CB -0.526 31.160 31.823 -0.228 0.000 0.658 65 V HN 0.205 nan 8.190 nan 0.000 0.452 66 Q N 0.758 120.450 119.800 -0.180 0.000 2.061 66 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 66 Q C 2.284 178.194 176.000 -0.151 0.000 0.984 66 Q CA 2.174 57.893 55.803 -0.139 0.000 0.846 66 Q CB -0.476 28.280 28.738 0.031 0.000 0.902 66 Q HN 0.564 nan 8.270 nan 0.000 0.421 67 R N -0.785 119.656 120.500 -0.098 0.000 2.091 67 R HA -0.129 4.211 4.340 0.000 0.000 0.238 67 R C 2.184 178.419 176.300 -0.107 0.000 1.136 67 R CA 1.585 57.640 56.100 -0.075 0.000 0.959 67 R CB -0.623 29.650 30.300 -0.046 0.000 0.856 67 R HN 0.314 nan 8.270 nan 0.000 0.437 68 V N 0.229 120.054 119.914 -0.149 0.000 2.453 68 V HA -0.143 3.977 4.120 0.000 0.000 0.247 68 V C 1.869 177.833 176.094 -0.216 0.000 1.048 68 V CA 1.375 63.582 62.300 -0.155 0.000 1.049 68 V CB -0.229 31.506 31.823 -0.147 0.000 0.672 68 V HN 0.293 nan 8.190 nan 0.000 0.457 69 L N 0.474 121.471 121.223 -0.376 0.000 2.017 69 L HA -0.106 4.234 4.340 0.000 0.000 0.208 69 L C 2.307 178.980 176.870 -0.329 0.000 1.073 69 L CA 2.186 56.648 54.840 -0.629 0.000 0.745 69 L CB -1.437 39.855 42.059 -1.278 0.000 0.894 69 L HN 0.372 nan 8.230 nan 0.000 0.432 70 D N -0.604 119.691 120.400 -0.176 0.000 2.218 70 D HA -0.128 4.512 4.640 0.000 0.000 0.204 70 D C 1.020 177.331 176.300 0.020 0.000 0.976 70 D CA 0.893 54.903 54.000 0.016 0.000 0.853 70 D CB -0.178 40.633 40.800 0.018 0.000 0.939 70 D HN 0.363 nan 8.370 nan 0.000 0.481 71 N N -0.349 118.334 118.700 -0.028 0.000 2.380 71 N HA 0.257 4.997 4.740 0.000 0.000 0.255 71 N C 1.071 176.573 175.510 -0.014 0.000 1.158 71 N CA -0.044 52.997 53.050 -0.014 0.000 0.878 71 N CB 0.819 39.291 38.487 -0.025 0.000 1.138 71 N HN -0.039 nan 8.380 nan 0.000 0.509 72 A N 0.237 123.058 122.820 0.002 0.000 1.927 72 A HA -0.217 4.103 4.320 0.000 0.000 0.220 72 A C 2.282 179.874 177.584 0.013 0.000 1.185 72 A CA 2.144 54.188 52.037 0.011 0.000 0.639 72 A CB -1.009 18.033 19.000 0.070 0.000 0.820 72 A HN 0.284 nan 8.150 nan 0.000 0.451 73 V N -1.785 118.142 119.914 0.022 0.000 2.453 73 V HA -0.226 3.894 4.120 0.000 0.000 0.252 73 V C 2.187 178.284 176.094 0.006 0.000 1.068 73 V CA 2.779 65.088 62.300 0.015 0.000 1.070 73 V CB -1.905 29.928 31.823 0.016 0.000 0.664 73 V HN 0.770 nan 8.190 nan 0.000 0.461 74 T N -4.950 109.604 114.554 0.000 0.000 2.990 74 T HA 0.156 4.506 4.350 0.000 0.000 0.249 74 T C 1.744 176.436 174.700 -0.012 0.000 1.039 74 T CA 0.244 62.341 62.100 -0.005 0.000 1.036 74 T CB 0.280 69.145 68.868 -0.005 0.000 0.994 74 T HN 0.433 nan 8.240 nan 0.000 0.489 75 Q N 0.168 119.957 119.800 -0.019 0.000 2.392 75 Q HA 0.454 4.794 4.340 0.000 0.000 0.219 75 Q C 1.810 177.792 176.000 -0.030 0.000 0.895 75 Q CA 0.539 56.324 55.803 -0.030 0.000 0.929 75 Q CB 0.630 29.339 28.738 -0.048 0.000 1.077 75 Q HN 0.570 nan 8.270 nan 0.000 0.532 76 I N -0.839 119.717 120.570 -0.023 0.000 3.812 76 I HA 0.028 4.198 4.170 0.000 0.000 0.292 76 I C 1.935 178.051 176.117 -0.002 0.000 1.206 76 I CA -0.193 61.097 61.300 -0.018 0.000 1.370 76 I CB 0.155 38.141 38.000 -0.022 0.000 1.328 76 I HN -0.084 nan 8.210 nan 0.000 0.453 77 R N 1.845 122.347 120.500 0.004 0.000 2.096 77 R HA -0.139 4.201 4.340 0.000 0.000 0.240 77 R C -0.508 175.797 176.300 0.009 0.000 1.139 77 R CA 1.838 57.944 56.100 0.010 0.000 0.952 77 R CB -2.163 28.143 30.300 0.011 0.000 0.854 77 R HN 0.303 nan 8.270 nan 0.000 0.436 78 P HA -0.142 nan 4.420 nan 0.000 0.218 78 P C 1.611 178.918 177.300 0.012 0.000 1.148 78 P CA 1.266 64.370 63.100 0.007 0.000 0.822 78 P CB -0.156 31.545 31.700 0.003 0.000 0.784 79 L N -0.620 120.610 121.223 0.012 0.000 2.027 79 L HA -0.161 4.179 4.340 0.000 0.000 0.206 79 L C 2.934 179.819 176.870 0.025 0.000 1.074 79 L CA 1.617 56.469 54.840 0.020 0.000 0.745 79 L CB -1.090 40.976 42.059 0.011 0.000 0.898 79 L HN -0.018 nan 8.230 nan 0.000 0.433 80 Q N -0.463 119.349 119.800 0.020 0.000 2.167 80 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 80 Q C 2.211 178.225 176.000 0.023 0.000 0.970 80 Q CA 1.197 57.015 55.803 0.024 0.000 0.855 80 Q CB -0.038 28.713 28.738 0.021 0.000 0.911 80 Q HN 0.572 nan 8.270 nan 0.000 0.438 81 Q N 0.273 120.084 119.800 0.019 0.000 2.230 81 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 81 Q C 1.745 177.756 176.000 0.018 0.000 0.963 81 Q CA 0.787 56.600 55.803 0.017 0.000 0.866 81 Q CB -0.008 28.738 28.738 0.013 0.000 0.931 81 Q HN 0.406 nan 8.270 nan 0.000 0.452 82 Q N -0.399 119.414 119.800 0.022 0.000 2.472 82 Q HA -0.026 4.314 4.340 0.000 0.000 0.208 82 Q C 0.580 176.598 176.000 0.030 0.000 0.958 82 Q CA 0.711 56.529 55.803 0.025 0.000 0.932 82 Q CB 0.288 29.044 28.738 0.030 0.000 1.007 82 Q HN 0.508 nan 8.270 nan 0.000 0.508 83 G N 0.478 109.297 108.800 0.033 0.000 2.179 83 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 83 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 83 G C 0.033 174.964 174.900 0.052 0.000 0.990 83 G CA -0.062 45.061 45.100 0.038 0.000 0.646 83 G HN 0.307 nan 8.290 nan 0.000 0.517 84 I N 1.295 121.899 120.570 0.056 0.000 2.371 84 I HA 0.344 4.514 4.170 0.000 0.000 0.290 84 I C 0.633 176.782 176.117 0.053 0.000 1.028 84 I CA -0.675 60.664 61.300 0.066 0.000 1.345 84 I CB 1.132 39.176 38.000 0.074 0.000 1.407 84 I HN -0.097 nan 8.210 nan 0.000 0.501 85 K N 4.410 124.847 120.400 0.062 0.000 2.258 85 K HA 0.421 4.742 4.320 0.000 0.000 0.264 85 K C -0.882 175.736 176.600 0.031 0.000 1.007 85 K CA -0.117 56.206 56.287 0.058 0.000 0.941 85 K CB 1.039 33.594 32.500 0.092 0.000 0.966 85 K HN 0.306 nan 8.250 nan 0.000 0.480 86 V N 4.402 124.329 119.914 0.021 0.000 2.443 86 V HA 0.326 4.446 4.120 0.000 0.000 0.293 86 V C -1.013 175.077 176.094 -0.007 0.000 1.021 86 V CA -0.958 61.336 62.300 -0.010 0.000 0.848 86 V CB 1.180 32.992 31.823 -0.019 0.000 0.998 86 V HN 0.445 nan 8.190 nan 0.000 0.424 87 L N 4.617 125.824 121.223 -0.025 0.000 2.332 87 L HA 0.666 5.006 4.340 0.000 0.000 0.269 87 L C -0.441 176.404 176.870 -0.042 0.000 1.016 87 L CA -0.657 54.176 54.840 -0.011 0.000 0.809 87 L CB 1.640 43.714 42.059 0.024 0.000 1.280 87 L HN 0.585 nan 8.230 nan 0.000 0.447 88 L N 0.493 121.701 121.223 -0.025 0.000 2.325 88 L HA 0.590 4.931 4.340 0.000 0.000 0.281 88 L C -0.069 176.814 176.870 0.022 0.000 1.004 88 L CA 0.242 55.063 54.840 -0.031 0.000 0.823 88 L CB 1.602 43.633 42.059 -0.046 0.000 1.236 88 L HN 0.591 nan 8.230 nan 0.000 0.415 89 S N 3.576 119.327 115.700 0.085 0.000 2.585 89 S HA 0.807 5.277 4.470 0.000 0.000 0.277 89 S C -0.740 173.964 174.600 0.173 0.000 1.241 89 S CA -0.513 57.814 58.200 0.212 0.000 1.041 89 S CB 0.936 64.430 63.200 0.490 0.000 0.987 89 S HN 0.491 nan 8.310 nan 0.000 0.512 90 V N 5.779 125.855 119.914 0.271 0.000 2.656 90 V HA 0.640 4.760 4.120 0.000 0.000 0.307 90 V C -0.381 176.043 176.094 0.549 0.000 1.051 90 V CA -0.827 61.712 62.300 0.398 0.000 0.893 90 V CB 1.197 33.368 31.823 0.580 0.000 0.999 90 V HN 0.885 nan 8.190 nan 0.000 0.426 91 L N 1.715 123.134 121.223 0.325 0.000 2.434 91 L HA 1.036 5.376 4.340 0.000 0.000 0.260 91 L C 0.053 176.903 176.870 -0.034 0.000 0.983 91 L CA -0.687 54.260 54.840 0.179 0.000 0.820 91 L CB 2.296 44.406 42.059 0.085 0.000 1.361 91 L HN 0.697 nan 8.230 nan 0.000 0.410 92 G N 1.406 110.050 108.800 -0.260 0.000 2.370 92 G HA2 0.255 4.215 3.960 0.000 0.000 0.272 92 G HA3 0.255 4.215 3.960 0.000 0.000 0.272 92 G C -0.535 174.253 174.900 -0.187 0.000 1.208 92 G CA -0.370 44.513 45.100 -0.361 0.000 0.856 92 G HN 0.900 nan 8.290 nan 0.000 0.500 93 N N -0.417 118.153 118.700 -0.216 0.000 2.292 93 N HA 0.089 4.829 4.740 0.000 0.000 0.278 93 N C 1.025 176.379 175.510 -0.260 0.000 1.289 93 N CA -0.543 52.356 53.050 -0.252 0.000 0.934 93 N CB 0.259 38.495 38.487 -0.419 0.000 1.069 93 N HN 0.712 nan 8.380 nan 0.000 0.513 94 H N -0.515 118.508 119.070 -0.077 0.000 2.550 94 H HA 0.188 4.744 4.556 0.000 0.000 0.304 94 H C -0.077 175.188 175.328 -0.106 0.000 1.086 94 H CA -0.018 55.976 56.048 -0.090 0.000 1.089 94 H CB -0.068 29.654 29.762 -0.067 0.000 1.528 94 H HN 0.518 nan 8.280 nan 0.000 0.539 95 Q N 0.413 120.065 119.800 -0.246 0.000 2.408 95 Q HA 0.159 4.499 4.340 0.000 0.000 0.205 95 Q C 1.153 177.038 176.000 -0.192 0.000 0.919 95 Q CA 0.511 56.223 55.803 -0.153 0.000 0.932 95 Q CB 0.787 29.428 28.738 -0.162 0.000 1.058 95 Q HN 0.809 nan 8.270 nan 0.000 0.517 96 G N 0.393 109.008 108.800 -0.310 0.000 2.218 96 G HA2 -0.237 3.724 3.960 0.000 0.000 0.216 96 G HA3 -0.237 3.724 3.960 0.000 0.000 0.216 96 G C 0.135 174.657 174.900 -0.630 0.000 0.994 96 G CA -0.166 44.676 45.100 -0.429 0.000 0.637 96 G HN 0.455 nan 8.290 nan 0.000 0.505 97 A N 0.517 122.961 122.820 -0.626 0.000 2.276 97 A HA 0.854 5.174 4.320 0.000 0.000 0.300 97 A C 0.685 177.796 177.584 -0.787 0.000 1.235 97 A CA 0.885 52.511 52.037 -0.684 0.000 0.867 97 A CB 0.955 19.651 19.000 -0.507 0.000 1.137 97 A HN 1.749 nan 8.150 nan 0.000 0.527 98 G N -0.082 108.193 108.800 -0.875 0.000 2.816 98 G HA2 0.542 4.502 3.960 0.000 0.000 0.288 98 G HA3 0.542 4.502 3.960 0.000 0.000 0.288 98 G C -0.271 174.314 174.900 -0.526 0.000 1.334 98 G CA -0.513 44.062 45.100 -0.875 0.000 0.978 98 G HN 0.378 nan 8.290 nan 0.000 0.493 99 F N 0.276 120.208 119.950 -0.030 0.000 2.661 99 F HA 0.223 4.750 4.527 0.000 0.000 0.298 99 F C 2.409 178.321 175.800 0.186 0.000 1.137 99 F CA 0.666 58.740 58.000 0.122 0.000 1.454 99 F CB 0.100 39.108 39.000 0.012 0.000 1.103 99 F HN 0.398 nan 8.300 nan 0.000 0.577 100 A N 0.074 123.053 122.820 0.265 0.000 2.423 100 A HA 0.143 4.463 4.320 0.000 0.000 0.246 100 A C 0.946 178.575 177.584 0.074 0.000 1.278 100 A CA 0.128 52.231 52.037 0.111 0.000 0.903 100 A CB -1.104 17.805 19.000 -0.152 0.000 0.997 100 A HN 0.529 nan 8.150 nan 0.000 0.510 101 N N -1.805 116.966 118.700 0.119 0.000 2.377 101 N HA 0.246 4.987 4.740 0.000 0.000 0.259 101 N C -1.083 174.383 175.510 -0.073 0.000 1.332 101 N CA -0.452 52.611 53.050 0.021 0.000 0.877 101 N CB 0.134 38.681 38.487 0.101 0.000 1.299 101 N HN 0.048 nan 8.380 nan 0.000 0.501 102 F N 2.289 122.273 119.950 0.057 0.000 2.495 102 F HA 0.259 4.786 4.527 0.000 0.000 0.365 102 F C -0.874 174.962 175.800 0.059 0.000 1.090 102 F CA -1.855 56.180 58.000 0.058 0.000 1.235 102 F CB 0.999 40.054 39.000 0.091 0.000 1.119 102 F HN 0.087 nan 8.300 nan 0.000 0.562 103 P HA -0.063 nan 4.420 nan 0.000 0.230 103 P C -0.402 176.978 177.300 0.133 0.000 1.158 103 P CA 0.874 64.058 63.100 0.141 0.000 0.769 103 P CB 0.273 32.042 31.700 0.115 0.000 0.807 104 S N -3.083 112.714 115.700 0.162 0.000 2.627 104 S HA 0.128 4.598 4.470 0.000 0.000 0.268 104 S C 0.781 175.381 174.600 -0.000 0.000 1.130 104 S CA -0.764 57.480 58.200 0.074 0.000 0.819 104 S CB 1.028 64.248 63.200 0.033 0.000 1.100 104 S HN -0.161 nan 8.310 nan 0.000 0.465 105 Q N 0.257 119.901 119.800 -0.260 0.000 2.096 105 Q HA -0.170 4.171 4.340 0.000 0.000 0.204 105 Q C 1.514 177.405 176.000 -0.183 0.000 0.982 105 Q CA 2.051 57.565 55.803 -0.481 0.000 0.850 105 Q CB -0.431 27.919 28.738 -0.646 0.000 0.901 105 Q HN 0.700 nan 8.270 nan 0.000 0.422 106 Q N -0.240 119.498 119.800 -0.102 0.000 2.084 106 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 106 Q C 1.973 177.972 176.000 -0.002 0.000 0.978 106 Q CA 1.539 57.318 55.803 -0.041 0.000 0.844 106 Q CB -0.586 28.144 28.738 -0.013 0.000 0.898 106 Q HN 0.449 nan 8.270 nan 0.000 0.426 107 A N 0.992 123.841 122.820 0.048 0.000 1.858 107 A HA -0.090 4.230 4.320 0.000 0.000 0.216 107 A C 2.330 179.873 177.584 -0.068 0.000 1.190 107 A CA 2.104 54.225 52.037 0.140 0.000 0.617 107 A CB -0.836 18.348 19.000 0.306 0.000 0.827 107 A HN 0.362 nan 8.150 nan 0.000 0.443 108 A N -0.949 121.732 122.820 -0.232 0.000 1.908 108 A HA -0.127 4.193 4.320 0.000 0.000 0.218 108 A C 2.494 179.886 177.584 -0.320 0.000 1.181 108 A CA 2.272 53.934 52.037 -0.626 0.000 0.627 108 A CB -0.934 17.943 19.000 -0.205 0.000 0.818 108 A HN 0.556 nan 8.150 nan 0.000 0.445 109 S N -0.716 114.900 115.700 -0.141 0.000 2.383 109 S HA 0.041 4.511 4.470 0.000 0.000 0.227 109 S C 2.132 176.719 174.600 -0.023 0.000 1.026 109 S CA 1.336 59.495 58.200 -0.069 0.000 0.981 109 S CB -0.417 62.748 63.200 -0.057 0.000 0.818 109 S HN 0.781 nan 8.310 nan 0.000 0.472 110 A N 0.183 123.006 122.820 0.004 0.000 1.930 110 A HA 0.026 4.346 4.320 0.000 0.000 0.217 110 A C 1.919 179.571 177.584 0.113 0.000 1.175 110 A CA 1.338 53.411 52.037 0.060 0.000 0.627 110 A CB -0.883 18.174 19.000 0.094 0.000 0.815 110 A HN 0.659 nan 8.150 nan 0.000 0.443 111 F N 0.699 120.629 119.950 -0.032 0.000 2.206 111 F HA 0.091 4.618 4.527 0.000 0.000 0.298 111 F C 2.473 178.307 175.800 0.056 0.000 1.090 111 F CA 0.811 58.845 58.000 0.056 0.000 1.323 111 F CB -0.277 38.774 39.000 0.084 0.000 1.028 111 F HN 0.247 nan 8.300 nan 0.000 0.492 112 A N 0.429 123.314 122.820 0.109 0.000 1.883 112 A HA -0.278 4.042 4.320 0.000 0.000 0.217 112 A C 2.318 179.886 177.584 -0.025 0.000 1.186 112 A CA 2.027 54.096 52.037 0.053 0.000 0.624 112 A CB -0.928 18.088 19.000 0.027 0.000 0.822 112 A HN 0.442 nan 8.150 nan 0.000 0.444 113 K N -0.527 119.859 120.400 -0.023 0.000 2.063 113 K HA -0.235 4.085 4.320 0.000 0.000 0.208 113 K C 2.240 178.804 176.600 -0.059 0.000 1.048 113 K CA 1.792 58.060 56.287 -0.031 0.000 0.928 113 K CB -0.216 32.276 32.500 -0.013 0.000 0.713 113 K HN 0.668 nan 8.250 nan 0.000 0.442 114 Q N 0.323 120.058 119.800 -0.107 0.000 2.084 114 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 114 Q C 2.242 178.145 176.000 -0.161 0.000 0.978 114 Q CA 1.461 57.172 55.803 -0.153 0.000 0.844 114 Q CB -0.063 28.523 28.738 -0.253 0.000 0.898 114 Q HN 0.352 nan 8.270 nan 0.000 0.426 115 L N -0.073 121.017 121.223 -0.222 0.000 2.056 115 L HA -0.177 4.163 4.340 0.000 0.000 0.207 115 L C 2.470 179.323 176.870 -0.029 0.000 1.078 115 L CA 0.865 55.636 54.840 -0.116 0.000 0.749 115 L CB -0.318 41.680 42.059 -0.101 0.000 0.901 115 L HN 0.139 nan 8.230 nan 0.000 0.433 116 S N -0.303 115.376 115.700 -0.034 0.000 2.356 116 S HA -0.186 4.284 4.470 0.000 0.000 0.223 116 S C 1.497 176.091 174.600 -0.011 0.000 1.032 116 S CA 1.401 59.590 58.200 -0.018 0.000 1.005 116 S CB -0.300 62.886 63.200 -0.023 0.000 0.867 116 S HN 0.423 nan 8.310 nan 0.000 0.449 117 D N 1.477 121.866 120.400 -0.017 0.000 2.265 117 D HA 0.011 4.651 4.640 0.000 0.000 0.208 117 D C 1.844 178.139 176.300 -0.008 0.000 0.977 117 D CA 0.984 54.971 54.000 -0.021 0.000 0.871 117 D CB -0.255 40.530 40.800 -0.025 0.000 0.925 117 D HN 0.414 nan 8.370 nan 0.000 0.485 118 A N 0.014 122.873 122.820 0.065 0.000 1.903 118 A HA -0.015 4.305 4.320 0.000 0.000 0.213 118 A C 2.430 180.120 177.584 0.176 0.000 1.185 118 A CA 0.462 52.620 52.037 0.201 0.000 0.628 118 A CB -0.444 18.791 19.000 0.392 0.000 0.830 118 A HN 0.108 nan 8.150 nan 0.000 0.446 119 V N 0.245 120.220 119.914 0.102 0.000 2.261 119 V HA -0.268 3.852 4.120 0.000 0.000 0.246 119 V C 3.084 179.198 176.094 0.033 0.000 1.047 119 V CA 2.084 64.427 62.300 0.071 0.000 1.015 119 V CB -1.250 30.592 31.823 0.030 0.000 0.642 119 V HN 0.588 nan 8.190 nan 0.000 0.446 120 A N -0.244 122.573 122.820 -0.006 0.000 1.877 120 A HA -0.288 4.032 4.320 0.000 0.000 0.216 120 A C 2.352 179.886 177.584 -0.083 0.000 1.186 120 A CA 2.324 54.340 52.037 -0.035 0.000 0.620 120 A CB -0.538 18.438 19.000 -0.039 0.000 0.822 120 A HN 0.539 nan 8.150 nan 0.000 0.443 121 K N -1.840 118.462 120.400 -0.163 0.000 2.057 121 K HA -0.165 4.155 4.320 0.000 0.000 0.207 121 K C 1.297 177.623 176.600 -0.457 0.000 1.049 121 K CA 1.729 57.802 56.287 -0.358 0.000 0.931 121 K CB -0.256 31.918 32.500 -0.544 0.000 0.714 121 K HN 0.545 nan 8.250 nan 0.000 0.440 122 Y N -0.267 120.035 120.300 0.003 0.000 2.457 122 Y HA 0.263 4.814 4.550 0.000 0.000 0.263 122 Y C 0.956 176.845 175.900 -0.018 0.000 1.164 122 Y CA 0.202 58.294 58.100 -0.014 0.000 1.274 122 Y CB 0.656 39.093 38.460 -0.039 0.000 1.097 122 Y HN 0.273 nan 8.280 nan 0.000 0.523 123 G N 1.200 110.043 108.800 0.071 0.000 2.333 123 G HA2 -0.254 3.706 3.960 0.000 0.000 0.296 123 G HA3 -0.254 3.706 3.960 0.000 0.000 0.296 123 G C -0.443 174.490 174.900 0.056 0.000 1.059 123 G CA -0.244 44.884 45.100 0.047 0.000 1.050 123 G HN 0.087 nan 8.290 nan 0.000 0.508 124 L N -0.125 121.135 121.223 0.062 0.000 2.431 124 L HA 0.498 4.838 4.340 0.000 0.000 0.260 124 L C 1.276 178.166 176.870 0.032 0.000 1.098 124 L CA -0.478 54.388 54.840 0.043 0.000 0.800 124 L CB 0.866 42.951 42.059 0.043 0.000 1.210 124 L HN 0.222 nan 8.230 nan 0.000 0.465 125 D N 0.145 120.563 120.400 0.031 0.000 2.349 125 D HA 0.301 4.941 4.640 0.000 0.000 0.214 125 D C 0.608 176.933 176.300 0.042 0.000 1.063 125 D CA 0.606 54.629 54.000 0.039 0.000 0.847 125 D CB 1.290 42.121 40.800 0.052 0.000 0.933 125 D HN 0.634 nan 8.370 nan 0.000 0.513 126 G N -0.365 108.454 108.800 0.031 0.000 2.324 126 G HA2 0.296 4.256 3.960 0.000 0.000 0.293 126 G HA3 0.296 4.256 3.960 0.000 0.000 0.293 126 G C -1.884 173.015 174.900 -0.002 0.000 1.297 126 G CA -0.646 44.468 45.100 0.023 0.000 0.853 126 G HN -0.041 nan 8.290 nan 0.000 0.535 127 V N 0.326 120.216 119.914 -0.039 0.000 2.735 127 V HA 0.708 4.828 4.120 0.000 0.000 0.310 127 V C -1.093 174.918 176.094 -0.138 0.000 1.061 127 V CA -0.463 61.755 62.300 -0.138 0.000 0.913 127 V CB 2.038 33.692 31.823 -0.282 0.000 1.005 127 V HN 0.962 nan 8.190 nan 0.000 0.428 128 D N 1.795 122.128 120.400 -0.112 0.000 2.505 128 D HA 0.588 5.228 4.640 0.000 0.000 0.249 128 D C -1.416 174.890 176.300 0.010 0.000 1.082 128 D CA -0.218 53.836 54.000 0.088 0.000 0.839 128 D CB 1.408 42.407 40.800 0.332 0.000 1.317 128 D HN 0.199 nan 8.370 nan 0.000 0.497 129 F N 1.972 122.098 119.950 0.294 0.000 2.436 129 F HA 0.350 4.877 4.527 0.000 0.000 0.340 129 F C 0.119 176.154 175.800 0.392 0.000 1.113 129 F CA -0.795 57.322 58.000 0.196 0.000 1.022 129 F CB 1.692 40.673 39.000 -0.032 0.000 1.128 129 F HN 0.187 nan 8.300 nan 0.000 0.466 130 D N 2.386 123.234 120.400 0.747 0.000 2.389 130 D HA 0.089 4.729 4.640 0.000 0.000 0.256 130 D C -0.978 175.606 176.300 0.473 0.000 1.239 130 D CA -0.370 53.964 54.000 0.557 0.000 0.925 130 D CB 0.631 41.739 40.800 0.514 0.000 1.145 130 D HN 0.394 nan 8.370 nan 0.000 0.542 131 D N 2.693 123.302 120.400 0.349 0.000 2.994 131 D HA 0.083 4.723 4.640 0.000 0.000 0.240 131 D C 0.907 177.177 176.300 -0.050 0.000 1.195 131 D CA 0.132 54.230 54.000 0.164 0.000 0.957 131 D CB 0.343 41.244 40.800 0.168 0.000 1.105 131 D HN 0.444 nan 8.370 nan 0.000 0.477 132 E N -0.093 119.987 120.200 -0.201 0.000 2.127 132 E HA -0.057 4.293 4.350 0.000 0.000 0.191 132 E C 0.256 176.613 176.600 -0.406 0.000 0.964 132 E CA 0.474 56.612 56.400 -0.437 0.000 0.832 132 E CB 0.362 29.574 29.700 -0.813 0.000 0.790 132 E HN 0.420 nan 8.360 nan 0.000 0.465 133 Y N -1.166 119.109 120.300 -0.042 0.000 2.706 133 Y HA 0.440 4.990 4.550 0.000 0.000 0.255 133 Y C 1.248 177.064 175.900 -0.140 0.000 1.163 133 Y CA -0.108 57.961 58.100 -0.052 0.000 1.174 133 Y CB -0.015 38.441 38.460 -0.005 0.000 1.200 133 Y HN 0.015 nan 8.280 nan 0.000 0.544 134 A N 0.695 123.412 122.820 -0.173 0.000 1.958 134 A HA -0.262 4.058 4.320 0.000 0.000 0.221 134 A C 1.179 178.505 177.584 -0.429 0.000 1.178 134 A CA 1.664 53.429 52.037 -0.452 0.000 0.642 134 A CB -0.584 17.885 19.000 -0.885 0.000 0.816 134 A HN 0.572 nan 8.150 nan 0.000 0.453 135 E N -2.066 117.996 120.200 -0.231 0.000 2.230 135 E HA -0.216 4.134 4.350 0.000 0.000 0.206 135 E C -1.209 175.287 176.600 -0.173 0.000 1.309 135 E CA 0.223 56.555 56.400 -0.114 0.000 0.697 135 E CB -1.752 27.926 29.700 -0.035 0.000 1.146 135 E HN 0.706 nan 8.360 nan 0.000 0.363 136 Y N 0.277 120.500 120.300 -0.129 0.000 2.810 136 Y HA 0.039 4.589 4.550 0.000 0.000 0.332 136 Y C 1.914 177.737 175.900 -0.127 0.000 1.243 136 Y CA 1.672 59.678 58.100 -0.158 0.000 1.537 136 Y CB 0.574 38.947 38.460 -0.144 0.000 1.265 136 Y HN 0.444 nan 8.280 nan 0.000 0.572 137 G N 1.800 110.586 108.800 -0.024 0.000 2.258 137 G HA2 -0.289 3.671 3.960 0.000 0.000 0.233 137 G HA3 -0.289 3.671 3.960 0.000 0.000 0.233 137 G C 0.222 175.083 174.900 -0.065 0.000 1.006 137 G CA -0.122 44.955 45.100 -0.037 0.000 0.620 137 G HN 0.643 nan 8.290 nan 0.000 0.511 138 N N 0.962 119.609 118.700 -0.089 0.000 2.441 138 N HA 0.236 4.976 4.740 0.000 0.000 0.251 138 N C 0.686 176.148 175.510 -0.079 0.000 1.242 138 N CA 0.593 53.602 53.050 -0.069 0.000 0.898 138 N CB -0.078 38.371 38.487 -0.065 0.000 1.100 138 N HN 0.459 nan 8.380 nan 0.000 0.443 139 N N 0.394 119.087 118.700 -0.013 0.000 2.708 139 N HA -0.245 4.495 4.740 0.000 0.000 0.249 139 N C 0.639 176.182 175.510 0.054 0.000 1.097 139 N CA 0.429 53.505 53.050 0.044 0.000 0.710 139 N CB -0.970 37.589 38.487 0.120 0.000 1.032 139 N HN 0.955 nan 8.380 nan 0.000 0.551 140 G N -1.757 107.044 108.800 0.001 0.000 2.159 140 G HA2 -0.360 3.600 3.960 0.000 0.000 0.256 140 G HA3 -0.360 3.600 3.960 0.000 0.000 0.256 140 G C 0.350 175.222 174.900 -0.047 0.000 0.977 140 G CA 0.660 45.764 45.100 0.006 0.000 0.652 140 G HN 0.897 nan 8.290 nan 0.000 0.531 141 T N -1.008 113.443 114.554 -0.172 0.000 2.813 141 T HA 0.688 5.039 4.350 0.000 0.000 0.297 141 T C 0.781 175.406 174.700 -0.126 0.000 1.036 141 T CA 0.512 62.449 62.100 -0.272 0.000 1.044 141 T CB 1.849 70.407 68.868 -0.516 0.000 0.993 141 T HN 1.725 nan 8.240 nan 0.000 0.535 142 A N 1.640 124.400 122.820 -0.099 0.000 2.286 142 A HA 0.504 4.824 4.320 0.000 0.000 0.286 142 A C 0.624 178.205 177.584 -0.006 0.000 1.097 142 A CA -0.865 51.147 52.037 -0.041 0.000 0.821 142 A CB 0.230 19.212 19.000 -0.030 0.000 1.076 142 A HN 0.832 nan 8.150 nan 0.000 0.490 143 Q N -0.011 119.775 119.800 -0.023 0.000 2.471 143 Q HA 0.263 4.603 4.340 0.000 0.000 0.223 143 Q C -2.208 173.703 176.000 -0.148 0.000 1.045 143 Q CA -1.477 54.288 55.803 -0.063 0.000 0.956 143 Q CB -0.548 28.145 28.738 -0.076 0.000 1.249 143 Q HN 0.434 nan 8.270 nan 0.000 0.549 144 P HA -0.015 nan 4.420 nan 0.000 0.268 144 P C -0.451 176.737 177.300 -0.187 0.000 1.208 144 P CA 0.193 63.062 63.100 -0.385 0.000 0.777 144 P CB 0.488 31.847 31.700 -0.568 0.000 0.875 145 N N 0.459 119.082 118.700 -0.129 0.000 2.701 145 N HA 0.251 4.991 4.740 0.000 0.000 0.290 145 N C -0.515 174.936 175.510 -0.098 0.000 1.338 145 N CA -0.693 52.302 53.050 -0.092 0.000 0.799 145 N CB 1.436 39.881 38.487 -0.069 0.000 1.491 145 N HN 0.229 nan 8.380 nan 0.000 0.540 146 D N -0.463 119.875 120.400 -0.104 0.000 2.349 146 D HA -0.010 4.630 4.640 0.000 0.000 0.215 146 D C 1.001 177.146 176.300 -0.258 0.000 1.016 146 D CA 0.754 54.705 54.000 -0.083 0.000 0.870 146 D CB 0.259 41.103 40.800 0.074 0.000 0.917 146 D HN 0.598 nan 8.370 nan 0.000 0.524 147 S N -0.667 114.709 115.700 -0.539 0.000 2.524 147 S HA 0.005 4.475 4.470 0.000 0.000 0.222 147 S C 1.871 176.148 174.600 -0.538 0.000 1.040 147 S CA -0.080 57.572 58.200 -0.913 0.000 0.915 147 S CB 0.738 63.047 63.200 -1.484 0.000 0.831 147 S HN 0.013 nan 8.310 nan 0.000 0.492 148 S N 1.663 117.277 115.700 -0.142 0.000 2.369 148 S HA -0.169 4.301 4.470 0.000 0.000 0.225 148 S C 1.500 176.220 174.600 0.200 0.000 1.043 148 S CA 1.675 59.958 58.200 0.138 0.000 1.074 148 S CB -0.737 62.610 63.200 0.246 0.000 0.962 148 S HN 0.491 nan 8.310 nan 0.000 0.433 149 F N 1.898 121.850 119.950 0.002 0.000 2.134 149 F HA -0.018 4.509 4.527 0.000 0.000 0.299 149 F C 2.362 178.130 175.800 -0.054 0.000 1.097 149 F CA 1.104 59.100 58.000 -0.006 0.000 1.264 149 F CB -0.971 38.029 39.000 0.001 0.000 1.001 149 F HN 0.069 nan 8.300 nan 0.000 0.479 150 V N -0.047 119.813 119.914 -0.090 0.000 2.332 150 V HA -0.352 3.768 4.120 0.000 0.000 0.248 150 V C 2.585 178.586 176.094 -0.156 0.000 1.055 150 V CA 2.278 64.478 62.300 -0.168 0.000 1.038 150 V CB -0.833 30.932 31.823 -0.097 0.000 0.651 150 V HN 0.355 nan 8.190 nan 0.000 0.450 151 H N -1.080 117.952 119.070 -0.063 0.000 2.353 151 H HA -0.104 4.452 4.556 0.000 0.000 0.300 151 H C 2.063 177.316 175.328 -0.125 0.000 1.090 151 H CA 1.829 57.834 56.048 -0.071 0.000 1.327 151 H CB -0.462 29.268 29.762 -0.054 0.000 1.383 151 H HN 0.337 nan 8.280 nan 0.000 0.508 152 L N 0.467 121.673 121.223 -0.029 0.000 1.976 152 L HA -0.133 4.207 4.340 0.000 0.000 0.209 152 L C 2.407 179.159 176.870 -0.196 0.000 1.071 152 L CA 1.285 56.055 54.840 -0.117 0.000 0.746 152 L CB -0.840 41.175 42.059 -0.074 0.000 0.890 152 L HN 0.000 nan 8.230 nan 0.000 0.432 153 V N -0.706 118.954 119.914 -0.423 0.000 2.295 153 V HA -0.300 3.821 4.120 0.000 0.000 0.246 153 V C 2.478 178.401 176.094 -0.284 0.000 1.049 153 V CA 2.199 64.220 62.300 -0.465 0.000 1.024 153 V CB -1.276 30.079 31.823 -0.780 0.000 0.648 153 V HN 0.561 nan 8.190 nan 0.000 0.447 154 T N 0.621 115.050 114.554 -0.208 0.000 2.665 154 T HA -0.229 4.121 4.350 0.000 0.000 0.268 154 T C 2.049 176.697 174.700 -0.087 0.000 1.035 154 T CA 1.886 63.914 62.100 -0.120 0.000 1.151 154 T CB -0.473 68.370 68.868 -0.042 0.000 0.862 154 T HN 0.592 nan 8.240 nan 0.000 0.438 155 A N 0.781 123.561 122.820 -0.067 0.000 1.930 155 A HA 0.051 4.371 4.320 0.000 0.000 0.217 155 A C 2.237 179.791 177.584 -0.050 0.000 1.175 155 A CA 1.136 53.144 52.037 -0.048 0.000 0.627 155 A CB -0.686 18.290 19.000 -0.039 0.000 0.815 155 A HN 0.409 nan 8.150 nan 0.000 0.443 156 L N -0.531 120.659 121.223 -0.055 0.000 2.072 156 L HA -0.050 4.290 4.340 0.000 0.000 0.205 156 L C 2.388 179.219 176.870 -0.065 0.000 1.079 156 L CA 2.140 56.960 54.840 -0.033 0.000 0.752 156 L CB -0.495 41.580 42.059 0.027 0.000 0.906 156 L HN 0.350 nan 8.230 nan 0.000 0.436 157 R N 0.432 120.865 120.500 -0.112 0.000 2.091 157 R HA -0.086 4.254 4.340 0.000 0.000 0.238 157 R C 2.104 178.356 176.300 -0.080 0.000 1.136 157 R CA 1.869 57.897 56.100 -0.119 0.000 0.959 157 R CB -1.127 29.074 30.300 -0.165 0.000 0.856 157 R HN 0.471 nan 8.270 nan 0.000 0.437 158 A N 0.375 123.154 122.820 -0.068 0.000 1.877 158 A HA -0.178 4.142 4.320 0.000 0.000 0.216 158 A C 1.964 179.524 177.584 -0.040 0.000 1.186 158 A CA 1.858 53.866 52.037 -0.049 0.000 0.620 158 A CB -0.780 18.194 19.000 -0.042 0.000 0.822 158 A HN 0.654 nan 8.150 nan 0.000 0.443 159 N N -0.450 118.227 118.700 -0.038 0.000 2.166 159 N HA -0.056 4.684 4.740 0.000 0.000 0.186 159 N C 0.553 176.045 175.510 -0.030 0.000 1.019 159 N CA 1.355 54.387 53.050 -0.031 0.000 0.856 159 N CB -0.177 38.294 38.487 -0.027 0.000 0.993 159 N HN 0.694 nan 8.380 nan 0.000 0.426 160 M N -1.316 118.263 119.600 -0.035 0.000 1.949 160 M HA 0.410 4.890 4.480 0.000 0.000 0.234 160 M C -2.595 173.681 176.300 -0.040 0.000 0.855 160 M CA -1.719 53.561 55.300 -0.032 0.000 0.800 160 M CB 2.006 34.590 32.600 -0.027 0.000 1.697 160 M HN -0.240 nan 8.290 nan 0.000 0.357 161 P HA -0.120 nan 4.420 nan 0.000 0.223 161 P C 0.065 177.341 177.300 -0.039 0.000 1.151 161 P CA 1.306 64.380 63.100 -0.044 0.000 0.787 161 P CB 0.063 31.741 31.700 -0.036 0.000 0.788 162 D N -1.858 118.524 120.400 -0.029 0.000 2.402 162 D HA 0.090 4.730 4.640 0.000 0.000 0.216 162 D C 0.441 176.733 176.300 -0.014 0.000 1.128 162 D CA -0.026 53.961 54.000 -0.021 0.000 0.833 162 D CB 0.196 40.988 40.800 -0.013 0.000 0.971 162 D HN -0.011 nan 8.370 nan 0.000 0.503 163 K N 0.395 120.784 120.400 -0.019 0.000 2.258 163 K HA 0.495 4.815 4.320 0.000 0.000 0.236 163 K C 0.217 176.811 176.600 -0.010 0.000 1.008 163 K CA -0.961 55.322 56.287 -0.006 0.000 0.869 163 K CB 2.106 34.603 32.500 -0.004 0.000 1.171 163 K HN -0.007 nan 8.250 nan 0.000 0.447 164 I N 1.941 122.524 120.570 0.021 0.000 2.474 164 I HA 0.243 4.413 4.170 0.000 0.000 0.287 164 I C 0.129 176.265 176.117 0.032 0.000 1.048 164 I CA -0.181 61.141 61.300 0.037 0.000 1.383 164 I CB 0.459 38.545 38.000 0.142 0.000 1.412 164 I HN 0.217 nan 8.210 nan 0.000 0.531 165 I N 5.623 126.206 120.570 0.022 0.000 2.478 165 I HA 0.297 4.467 4.170 0.000 0.000 0.287 165 I C -0.271 175.968 176.117 0.203 0.000 1.042 165 I CA -0.142 61.189 61.300 0.052 0.000 1.067 165 I CB 1.820 39.780 38.000 -0.068 0.000 1.233 165 I HN 0.639 nan 8.210 nan 0.000 0.431 166 S N 7.220 123.067 115.700 0.246 0.000 2.704 166 S HA 0.951 5.421 4.470 0.000 0.000 0.296 166 S C -0.808 173.906 174.600 0.190 0.000 1.138 166 S CA -0.807 57.473 58.200 0.133 0.000 0.875 166 S CB 2.645 65.829 63.200 -0.027 0.000 1.151 166 S HN 0.666 nan 8.310 nan 0.000 0.500 167 L N -1.614 119.494 121.223 -0.192 0.000 2.556 167 L HA 0.675 5.015 4.340 0.000 0.000 0.257 167 L C -2.011 174.727 176.870 -0.220 0.000 0.955 167 L CA -1.195 53.633 54.840 -0.020 0.000 0.850 167 L CB 1.129 43.175 42.059 -0.021 0.000 1.398 167 L HN 0.748 nan 8.230 nan 0.000 0.412 168 Y N 1.655 122.027 120.300 0.120 0.000 2.359 168 Y HA 0.207 4.757 4.550 0.000 0.000 0.330 168 Y C 0.804 176.654 175.900 -0.083 0.000 1.143 168 Y CA 0.433 58.608 58.100 0.124 0.000 1.318 168 Y CB 0.955 39.480 38.460 0.108 0.000 1.234 168 Y HN 0.734 nan 8.280 nan 0.000 0.522 169 N N 5.102 123.816 118.700 0.024 0.000 2.819 169 N HA 0.218 4.958 4.740 0.000 0.000 0.284 169 N C -1.317 174.136 175.510 -0.096 0.000 1.196 169 N CA 0.286 53.286 53.050 -0.083 0.000 1.114 169 N CB -0.545 37.872 38.487 -0.117 0.000 1.437 169 N HN 0.644 nan 8.380 nan 0.000 0.518 170 I N 0.411 120.935 120.570 -0.077 0.000 2.882 170 I HA 0.567 4.737 4.170 0.000 0.000 0.298 170 I C -0.175 175.897 176.117 -0.075 0.000 1.462 170 I CA -0.081 61.156 61.300 -0.105 0.000 1.000 170 I CB 1.448 39.315 38.000 -0.221 0.000 1.340 170 I HN 0.527 nan 8.210 nan 0.000 0.462 171 G N 5.473 114.237 108.800 -0.059 0.000 2.781 171 G HA2 -0.147 3.813 3.960 0.000 0.000 0.683 171 G HA3 -0.147 3.813 3.960 0.000 0.000 0.683 171 G C -2.686 172.164 174.900 -0.083 0.000 1.390 171 G CA -0.339 44.733 45.100 -0.046 0.000 0.850 171 G HN 0.514 nan 8.290 nan 0.000 0.557 172 P HA -0.115 nan 4.420 nan 0.000 0.215 172 P C 2.428 179.606 177.300 -0.203 0.000 1.163 172 P CA 3.231 66.214 63.100 -0.194 0.000 0.894 172 P CB -0.130 31.335 31.700 -0.391 0.000 0.791 173 A N -0.081 122.587 122.820 -0.255 0.000 1.948 173 A HA -0.230 4.090 4.320 0.000 0.000 0.220 173 A C 2.326 179.645 177.584 -0.442 0.000 1.177 173 A CA 2.401 54.139 52.037 -0.499 0.000 0.636 173 A CB -1.709 16.732 19.000 -0.931 0.000 0.815 173 A HN 0.222 nan 8.150 nan 0.000 0.449 174 A N -0.050 122.594 122.820 -0.293 0.000 2.024 174 A HA -0.053 4.267 4.320 0.000 0.000 0.220 174 A C 2.215 179.751 177.584 -0.080 0.000 1.164 174 A CA 2.131 54.067 52.037 -0.168 0.000 0.643 174 A CB -0.664 18.258 19.000 -0.130 0.000 0.806 174 A HN 1.084 nan 8.150 nan 0.000 0.451 175 S N -1.779 113.879 115.700 -0.071 0.000 2.540 175 S HA 0.261 4.731 4.470 0.000 0.000 0.218 175 S C 0.721 175.323 174.600 0.003 0.000 0.977 175 S CA -0.437 57.744 58.200 -0.031 0.000 0.918 175 S CB 0.080 63.255 63.200 -0.041 0.000 0.806 175 S HN 0.493 nan 8.310 nan 0.000 0.496 176 R N 1.122 121.640 120.500 0.031 0.000 3.194 176 R HA 0.446 4.786 4.340 0.000 0.000 0.306 176 R C 0.086 176.498 176.300 0.187 0.000 1.347 176 R CA -0.122 56.026 56.100 0.080 0.000 1.540 176 R CB 0.125 30.450 30.300 0.042 0.000 1.352 176 R HN 0.329 nan 8.270 nan 0.000 0.621 177 L N -0.656 120.662 121.223 0.160 0.000 2.558 177 L HA 0.156 4.496 4.340 0.000 0.000 0.225 177 L C 0.652 177.595 176.870 0.122 0.000 1.128 177 L CA 0.574 55.525 54.840 0.184 0.000 0.868 177 L CB 0.457 42.609 42.059 0.155 0.000 1.006 177 L HN 0.130 nan 8.230 nan 0.000 0.454 178 S N -0.717 115.046 115.700 0.105 0.000 2.614 178 S HA 0.437 4.907 4.470 0.000 0.000 0.288 178 S C -1.633 173.048 174.600 0.135 0.000 1.137 178 S CA -0.379 57.874 58.200 0.087 0.000 0.992 178 S CB 1.150 64.380 63.200 0.049 0.000 1.026 178 S HN 0.116 nan 8.310 nan 0.000 0.486 179 Y N 4.603 124.885 120.300 -0.031 0.000 2.326 179 Y HA 0.575 5.125 4.550 0.000 0.000 0.329 179 Y C 0.587 176.472 175.900 -0.026 0.000 0.973 179 Y CA 0.479 58.553 58.100 -0.044 0.000 1.162 179 Y CB 0.887 39.284 38.460 -0.105 0.000 1.147 179 Y HN 1.034 nan 8.280 nan 0.000 0.456 180 G N 4.163 112.554 108.800 -0.683 0.000 2.609 180 G HA2 -0.294 3.666 3.960 0.000 0.000 0.288 180 G HA3 -0.294 3.666 3.960 0.000 0.000 0.288 180 G C 0.817 175.574 174.900 -0.238 0.000 1.211 180 G CA 0.165 44.931 45.100 -0.557 0.000 0.963 180 G HN 1.633 nan 8.290 nan 0.000 0.541 181 G N -0.561 108.137 108.800 -0.170 0.000 3.575 181 G HA2 0.559 4.519 3.960 0.000 0.000 0.273 181 G HA3 0.559 4.519 3.960 0.000 0.000 0.273 181 G C -0.195 174.674 174.900 -0.051 0.000 1.053 181 G CA 1.016 46.063 45.100 -0.088 0.000 0.803 181 G HN 1.247 nan 8.290 nan 0.000 0.528 182 V N 0.944 120.831 119.914 -0.044 0.000 2.448 182 V HA 0.420 4.540 4.120 0.000 0.000 0.295 182 V C -1.186 174.915 176.094 0.012 0.000 1.025 182 V CA -1.062 61.234 62.300 -0.007 0.000 0.859 182 V CB 2.069 33.899 31.823 0.013 0.000 0.988 182 V HN 0.175 nan 8.190 nan 0.000 0.431 183 D N 3.157 123.564 120.400 0.012 0.000 2.391 183 D HA 0.317 4.957 4.640 0.000 0.000 0.245 183 D C 0.479 176.794 176.300 0.025 0.000 1.069 183 D CA -0.352 53.665 54.000 0.029 0.000 0.831 183 D CB 2.490 43.306 40.800 0.026 0.000 1.204 183 D HN 0.437 nan 8.370 nan 0.000 0.503 184 V N 1.470 121.410 119.914 0.043 0.000 3.596 184 V HA 0.093 4.213 4.120 0.000 0.000 0.289 184 V C 1.603 177.775 176.094 0.131 0.000 1.336 184 V CA 0.182 62.490 62.300 0.014 0.000 1.137 184 V CB -0.035 31.738 31.823 -0.082 0.000 0.966 184 V HN 0.356 nan 8.190 nan 0.000 0.428 185 S N 2.802 118.604 115.700 0.170 0.000 2.365 185 S HA -0.237 4.233 4.470 0.000 0.000 0.225 185 S C 1.726 176.440 174.600 0.190 0.000 1.039 185 S CA 2.158 60.492 58.200 0.222 0.000 1.033 185 S CB -0.509 62.752 63.200 0.101 0.000 0.887 185 S HN 0.966 nan 8.310 nan 0.000 0.447 186 D N 1.092 121.539 120.400 0.079 0.000 2.350 186 D HA -0.099 4.541 4.640 0.000 0.000 0.216 186 D C 1.217 177.509 176.300 -0.013 0.000 0.968 186 D CA 0.657 54.675 54.000 0.030 0.000 0.894 186 D CB -0.217 40.585 40.800 0.003 0.000 0.909 186 D HN 0.343 nan 8.370 nan 0.000 0.520 187 K N -0.758 119.607 120.400 -0.059 0.000 2.418 187 K HA 0.089 4.409 4.320 0.000 0.000 0.195 187 K C 0.143 176.567 176.600 -0.293 0.000 1.035 187 K CA 0.068 56.228 56.287 -0.211 0.000 1.003 187 K CB 0.146 32.449 32.500 -0.328 0.000 0.793 187 K HN 0.073 nan 8.250 nan 0.000 0.494 188 F N 0.762 120.659 119.950 -0.087 0.000 2.377 188 F HA 0.082 4.609 4.527 0.000 0.000 0.328 188 F C 1.360 177.056 175.800 -0.174 0.000 1.094 188 F CA -0.314 57.623 58.000 -0.106 0.000 1.093 188 F CB 0.936 39.882 39.000 -0.090 0.000 1.214 188 F HN -0.102 nan 8.300 nan 0.000 0.518 189 D N 0.436 120.801 120.400 -0.058 0.000 2.338 189 D HA 0.011 4.651 4.640 0.000 0.000 0.208 189 D C -0.581 175.336 176.300 -0.637 0.000 0.997 189 D CA 1.143 54.911 54.000 -0.387 0.000 0.880 189 D CB 0.483 40.965 40.800 -0.530 0.000 0.980 189 D HN 0.278 nan 8.370 nan 0.000 0.509 190 Y N -0.389 119.829 120.300 -0.136 0.000 2.597 190 Y HA 0.564 5.114 4.550 0.000 0.000 0.340 190 Y C -0.686 174.824 175.900 -0.651 0.000 1.097 190 Y CA -1.516 56.356 58.100 -0.381 0.000 1.037 190 Y CB 2.002 40.091 38.460 -0.618 0.000 1.305 190 Y HN -0.206 nan 8.280 nan 0.000 0.463 191 A N 1.169 123.679 122.820 -0.516 0.000 2.488 191 A HA 0.805 5.125 4.320 0.000 0.000 0.295 191 A C -2.326 174.976 177.584 -0.469 0.000 1.045 191 A CA -0.760 50.893 52.037 -0.641 0.000 0.703 191 A CB 0.666 19.441 19.000 -0.374 0.000 1.271 191 A HN 0.715 nan 8.150 nan 0.000 0.400 192 W N 0.853 122.032 121.300 -0.200 0.000 2.950 192 W HA 0.679 5.339 4.660 0.000 0.000 0.340 192 W C -0.310 176.046 176.519 -0.272 0.000 1.139 192 W CA -1.523 55.659 57.345 -0.271 0.000 1.188 192 W CB 0.674 29.922 29.460 -0.354 0.000 1.426 192 W HN 0.645 nan 8.180 nan 0.000 0.531 193 N N 3.189 121.857 118.700 -0.053 0.000 2.483 193 N HA 0.153 4.893 4.740 0.000 0.000 0.264 193 N C -1.299 174.087 175.510 -0.207 0.000 1.197 193 N CA -1.690 51.255 53.050 -0.175 0.000 0.927 193 N CB 1.138 39.471 38.487 -0.255 0.000 1.065 193 N HN 0.288 nan 8.380 nan 0.000 0.461 194 P HA 0.040 nan 4.420 nan 0.000 0.257 194 P C -0.704 175.902 177.300 -1.156 0.000 1.241 194 P CA 0.354 63.063 63.100 -0.651 0.000 0.816 194 P CB 0.103 31.356 31.700 -0.745 0.000 1.150 195 Y N 0.596 120.590 120.300 -0.510 0.000 2.595 195 Y HA 0.244 4.794 4.550 0.000 0.000 0.347 195 Y C 0.758 176.387 175.900 -0.452 0.000 1.025 195 Y CA -1.335 56.484 58.100 -0.468 0.000 1.295 195 Y CB -0.977 37.341 38.460 -0.237 0.000 1.147 195 Y HN -0.133 nan 8.280 nan 0.000 0.515 196 Y N 0.797 121.085 120.300 -0.020 0.000 2.712 196 Y HA 0.255 4.806 4.550 0.000 0.000 0.333 196 Y C 1.581 177.492 175.900 0.017 0.000 1.225 196 Y CA 0.609 58.686 58.100 -0.039 0.000 1.499 196 Y CB 0.175 38.598 38.460 -0.062 0.000 1.288 196 Y HN 0.866 nan 8.280 nan 0.000 0.575 197 G N 1.078 109.972 108.800 0.156 0.000 2.162 197 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 197 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 197 G C 0.130 175.094 174.900 0.106 0.000 0.976 197 G CA 0.414 45.589 45.100 0.124 0.000 0.655 197 G HN 1.086 nan 8.290 nan 0.000 0.533 198 T N -3.527 111.082 114.554 0.092 0.000 2.907 198 T HA 0.629 4.980 4.350 0.000 0.000 0.290 198 T C -0.655 174.136 174.700 0.151 0.000 1.066 198 T CA -0.572 61.596 62.100 0.114 0.000 1.012 198 T CB 2.593 71.509 68.868 0.080 0.000 1.184 198 T HN 0.938 nan 8.240 nan 0.000 0.522 199 W N 2.123 123.418 121.300 -0.008 0.000 2.417 199 W HA 0.587 5.247 4.660 0.000 0.000 0.315 199 W C -1.418 175.085 176.519 -0.027 0.000 1.045 199 W CA -0.712 56.617 57.345 -0.026 0.000 1.221 199 W CB 1.207 30.658 29.460 -0.014 0.000 1.309 199 W HN 0.970 nan 8.180 nan 0.000 0.453 200 Q N 5.680 125.168 119.800 -0.520 0.000 2.567 200 Q HA 0.168 4.508 4.340 0.000 0.000 0.233 200 Q C -1.526 174.181 176.000 -0.489 0.000 0.833 200 Q CA -0.331 55.266 55.803 -0.343 0.000 0.844 200 Q CB 1.943 30.625 28.738 -0.094 0.000 1.423 200 Q HN 0.289 nan 8.270 nan 0.000 0.442 201 V N 5.435 125.059 119.914 -0.483 0.000 2.493 201 V HA 0.121 4.242 4.120 0.000 0.000 0.292 201 V C -1.970 173.995 176.094 -0.214 0.000 1.016 201 V CA -0.635 61.422 62.300 -0.406 0.000 1.097 201 V CB 0.228 31.941 31.823 -0.183 0.000 0.947 201 V HN 0.696 nan 8.190 nan 0.000 0.479 202 P HA 0.121 nan 4.420 nan 0.000 0.268 202 P C 0.962 178.216 177.300 -0.076 0.000 1.204 202 P CA 0.142 63.162 63.100 -0.133 0.000 0.768 202 P CB 0.696 32.307 31.700 -0.148 0.000 0.842 203 G N 3.078 111.843 108.800 -0.058 0.000 2.956 203 G HA2 -0.011 3.949 3.960 0.000 0.000 0.207 203 G HA3 -0.011 3.949 3.960 0.000 0.000 0.207 203 G C 0.548 175.431 174.900 -0.028 0.000 1.162 203 G CA -0.063 45.019 45.100 -0.030 0.000 0.796 203 G HN 0.585 nan 8.290 nan 0.000 0.527 204 I N -0.288 120.252 120.570 -0.050 0.000 2.472 204 I HA 0.592 4.762 4.170 0.000 0.000 0.290 204 I C 0.735 176.842 176.117 -0.017 0.000 1.016 204 I CA -1.098 60.174 61.300 -0.047 0.000 1.348 204 I CB 1.473 39.409 38.000 -0.107 0.000 1.417 204 I HN -0.026 nan 8.210 nan 0.000 0.521 205 A N 8.475 131.296 122.820 0.002 0.000 3.076 205 A HA 0.357 4.677 4.320 0.000 0.000 0.269 205 A C -0.161 177.435 177.584 0.020 0.000 1.916 205 A CA 0.016 52.063 52.037 0.016 0.000 1.492 205 A CB -1.180 17.832 19.000 0.020 0.000 1.000 205 A HN 0.695 nan 8.150 nan 0.000 0.615 206 L N 1.605 122.839 121.223 0.020 0.000 2.333 206 L HA 0.500 4.841 4.340 0.000 0.000 0.269 206 L C -1.979 174.915 176.870 0.039 0.000 1.010 206 L CA -2.381 52.473 54.840 0.023 0.000 0.818 206 L CB 2.262 44.327 42.059 0.010 0.000 1.306 206 L HN 0.284 nan 8.230 nan 0.000 0.430 207 P HA 0.119 nan 4.420 nan 0.000 0.272 207 P C -0.226 177.112 177.300 0.063 0.000 1.230 207 P CA -0.416 62.704 63.100 0.034 0.000 0.788 207 P CB 0.885 32.598 31.700 0.022 0.000 0.949 208 K N 0.988 121.399 120.400 0.018 0.000 2.218 208 K HA -0.147 4.173 4.320 0.000 0.000 0.205 208 K C 1.887 178.558 176.600 0.117 0.000 1.046 208 K CA 1.776 58.056 56.287 -0.013 0.000 0.933 208 K CB -0.548 31.708 32.500 -0.408 0.000 0.728 208 K HN 0.486 nan 8.250 nan 0.000 0.454 209 A N 0.973 123.845 122.820 0.087 0.000 2.121 209 A HA -0.146 4.174 4.320 0.000 0.000 0.218 209 A C 1.504 179.213 177.584 0.209 0.000 1.154 209 A CA 1.087 53.208 52.037 0.139 0.000 0.679 209 A CB -0.064 18.994 19.000 0.097 0.000 0.795 209 A HN 0.322 nan 8.150 nan 0.000 0.458 210 Q N -0.917 118.996 119.800 0.188 0.000 2.179 210 Q HA 0.439 4.779 4.340 0.000 0.000 0.213 210 Q C -0.844 175.294 176.000 0.231 0.000 0.833 210 Q CA -0.128 55.807 55.803 0.220 0.000 0.990 210 Q CB 0.624 29.395 28.738 0.056 0.000 1.132 210 Q HN 0.518 nan 8.270 nan 0.000 0.493 211 L N -0.305 121.068 121.223 0.250 0.000 2.354 211 L HA 0.515 4.855 4.340 0.000 0.000 0.269 211 L C -0.283 176.673 176.870 0.143 0.000 1.005 211 L CA -0.824 54.120 54.840 0.174 0.000 0.819 211 L CB 2.227 44.392 42.059 0.178 0.000 1.311 211 L HN -0.180 nan 8.230 nan 0.000 0.423 212 S N 2.014 117.720 115.700 0.011 0.000 2.532 212 S HA 0.412 4.882 4.470 0.000 0.000 0.256 212 S C -2.090 172.304 174.600 -0.344 0.000 1.298 212 S CA -1.353 56.806 58.200 -0.069 0.000 1.166 212 S CB 0.900 64.166 63.200 0.109 0.000 1.022 212 S HN 0.326 nan 8.310 nan 0.000 0.480 213 P HA 0.137 nan 4.420 nan 0.000 0.225 213 P C 0.037 176.806 177.300 -0.886 0.000 1.156 213 P CA 0.434 62.848 63.100 -1.143 0.000 0.787 213 P CB 0.182 30.506 31.700 -2.293 0.000 0.802 214 A N -0.108 122.386 122.820 -0.544 0.000 2.310 214 A HA 0.675 4.996 4.320 0.000 0.000 0.299 214 A C -0.138 177.269 177.584 -0.295 0.000 1.147 214 A CA -0.154 51.782 52.037 -0.168 0.000 0.818 214 A CB 0.335 19.444 19.000 0.181 0.000 1.096 214 A HN 0.139 nan 8.150 nan 0.000 0.495 215 A N 1.412 124.092 122.820 -0.233 0.000 2.459 215 A HA 0.685 5.005 4.320 0.000 0.000 0.296 215 A C -0.572 176.966 177.584 -0.077 0.000 1.039 215 A CA 0.022 51.911 52.037 -0.247 0.000 0.698 215 A CB 1.153 19.970 19.000 -0.304 0.000 1.261 215 A HN 2.270 nan 8.150 nan 0.000 0.405 216 V N -0.557 119.338 119.914 -0.032 0.000 3.078 216 V HA 0.848 4.968 4.120 0.000 0.000 0.311 216 V C -0.583 175.579 176.094 0.114 0.000 1.138 216 V CA -0.750 61.602 62.300 0.085 0.000 1.007 216 V CB 1.795 33.631 31.823 0.022 0.000 1.045 216 V HN 1.008 nan 8.190 nan 0.000 0.432 217 E N 2.991 123.224 120.200 0.055 0.000 2.114 217 E HA 0.442 4.792 4.350 0.000 0.000 0.266 217 E C -0.657 175.927 176.600 -0.028 0.000 0.896 217 E CA -0.889 55.469 56.400 -0.070 0.000 0.750 217 E CB 1.285 30.892 29.700 -0.154 0.000 1.121 217 E HN 0.714 nan 8.360 nan 0.000 0.413 218 I N 4.420 124.965 120.570 -0.041 0.000 2.741 218 I HA 0.043 4.213 4.170 0.000 0.000 0.288 218 I C 1.515 177.622 176.117 -0.017 0.000 1.192 218 I CA 1.482 62.790 61.300 0.012 0.000 1.426 218 I CB -0.125 37.886 38.000 0.020 0.000 1.367 218 I HN 1.031 nan 8.210 nan 0.000 0.563 219 G N 5.366 114.178 108.800 0.019 0.000 2.176 219 G HA2 -0.317 3.643 3.960 0.000 0.000 0.253 219 G HA3 -0.317 3.643 3.960 0.000 0.000 0.253 219 G C 1.109 176.013 174.900 0.007 0.000 0.979 219 G CA 0.645 45.751 45.100 0.009 0.000 0.641 219 G HN 0.599 nan 8.290 nan 0.000 0.530 220 R N 0.030 120.535 120.500 0.009 0.000 2.411 220 R HA 0.292 4.632 4.340 0.000 0.000 0.176 220 R C 1.160 177.482 176.300 0.037 0.000 1.072 220 R CA 1.436 57.544 56.100 0.014 0.000 1.132 220 R CB -0.510 29.789 30.300 -0.002 0.000 1.203 220 R HN 0.231 nan 8.270 nan 0.000 0.537 221 T N 2.043 116.628 114.554 0.052 0.000 2.928 221 T HA 0.147 4.497 4.350 0.000 0.000 0.305 221 T C 0.048 174.791 174.700 0.072 0.000 1.035 221 T CA 0.451 62.595 62.100 0.074 0.000 1.145 221 T CB 0.677 69.603 68.868 0.097 0.000 0.963 221 T HN 0.485 nan 8.240 nan 0.000 0.545 222 S N 3.542 119.282 115.700 0.067 0.000 2.563 222 S HA 0.096 4.566 4.470 0.000 0.000 0.284 222 S C 1.350 175.995 174.600 0.075 0.000 1.331 222 S CA -0.679 57.558 58.200 0.061 0.000 1.047 222 S CB 0.683 63.913 63.200 0.051 0.000 0.859 222 S HN 0.690 nan 8.310 nan 0.000 0.514 223 R N 1.467 122.007 120.500 0.067 0.000 2.105 223 R HA -0.112 4.228 4.340 0.000 0.000 0.239 223 R C 2.714 179.057 176.300 0.071 0.000 1.135 223 R CA 1.640 57.785 56.100 0.074 0.000 0.967 223 R CB -0.730 29.602 30.300 0.052 0.000 0.861 223 R HN 0.945 nan 8.270 nan 0.000 0.442 224 S N -0.237 115.496 115.700 0.055 0.000 2.383 224 S HA -0.106 4.364 4.470 0.000 0.000 0.227 224 S C 1.932 176.568 174.600 0.060 0.000 1.026 224 S CA 1.600 59.827 58.200 0.046 0.000 0.981 224 S CB -0.311 62.909 63.200 0.033 0.000 0.818 224 S HN 0.161 nan 8.310 nan 0.000 0.472 225 T N 1.871 116.468 114.554 0.072 0.000 2.904 225 T HA 0.087 4.437 4.350 0.000 0.000 0.267 225 T C 1.848 176.626 174.700 0.130 0.000 1.059 225 T CA 1.079 63.233 62.100 0.089 0.000 1.137 225 T CB -0.395 68.525 68.868 0.087 0.000 0.879 225 T HN 0.278 nan 8.240 nan 0.000 0.467 226 V N 1.722 121.725 119.914 0.149 0.000 2.295 226 V HA -0.158 3.962 4.120 0.000 0.000 0.246 226 V C 2.861 179.083 176.094 0.212 0.000 1.049 226 V CA 1.795 64.231 62.300 0.227 0.000 1.024 226 V CB -1.089 30.882 31.823 0.247 0.000 0.648 226 V HN 0.510 nan 8.190 nan 0.000 0.447 227 A N -0.060 122.837 122.820 0.128 0.000 1.898 227 A HA -0.218 4.102 4.320 0.000 0.000 0.216 227 A C 1.935 179.549 177.584 0.049 0.000 1.181 227 A CA 1.917 53.995 52.037 0.068 0.000 0.620 227 A CB -0.597 18.424 19.000 0.034 0.000 0.819 227 A HN 0.546 nan 8.150 nan 0.000 0.442 228 D N 0.085 120.518 120.400 0.056 0.000 2.144 228 D HA -0.087 4.553 4.640 0.000 0.000 0.200 228 D C 1.792 178.119 176.300 0.044 0.000 0.978 228 D CA 0.896 54.913 54.000 0.028 0.000 0.833 228 D CB -0.296 40.516 40.800 0.020 0.000 0.961 228 D HN 0.451 nan 8.370 nan 0.000 0.470 229 L N 0.193 121.501 121.223 0.142 0.000 2.240 229 L HA 0.036 4.376 4.340 0.000 0.000 0.211 229 L C 2.315 179.387 176.870 0.336 0.000 1.106 229 L CA 0.588 55.586 54.840 0.264 0.000 0.793 229 L CB -0.173 42.099 42.059 0.356 0.000 0.927 229 L HN -0.022 nan 8.230 nan 0.000 0.446 230 A N 0.105 123.033 122.820 0.180 0.000 1.898 230 A HA -0.174 4.146 4.320 0.000 0.000 0.214 230 A C 2.400 179.954 177.584 -0.050 0.000 1.183 230 A CA 1.158 53.125 52.037 -0.117 0.000 0.622 230 A CB -0.379 18.403 19.000 -0.363 0.000 0.824 230 A HN 0.296 nan 8.150 nan 0.000 0.444 231 R N -0.393 120.090 120.500 -0.029 0.000 2.075 231 R HA -0.103 4.237 4.340 0.000 0.000 0.232 231 R C 2.377 178.656 176.300 -0.036 0.000 1.126 231 R CA 1.612 57.688 56.100 -0.039 0.000 0.963 231 R CB -0.260 30.015 30.300 -0.042 0.000 0.858 231 R HN 0.492 nan 8.270 nan 0.000 0.435 232 R N -0.379 120.078 120.500 -0.072 0.000 2.120 232 R HA -0.078 4.262 4.340 0.000 0.000 0.234 232 R C 1.660 177.924 176.300 -0.060 0.000 1.123 232 R CA 1.959 57.925 56.100 -0.223 0.000 0.975 232 R CB -0.166 29.807 30.300 -0.546 0.000 0.866 232 R HN 0.219 nan 8.270 nan 0.000 0.446 233 T N -0.019 114.665 114.554 0.218 0.000 2.746 233 T HA -0.099 4.251 4.350 0.000 0.000 0.267 233 T C 1.746 176.639 174.700 0.322 0.000 1.039 233 T CA 1.470 63.857 62.100 0.478 0.000 1.142 233 T CB -0.092 69.040 68.868 0.440 0.000 0.866 233 T HN 0.033 nan 8.240 nan 0.000 0.444 234 V N 1.756 121.760 119.914 0.150 0.000 2.307 234 V HA -0.139 3.981 4.120 0.000 0.000 0.245 234 V C 2.388 178.526 176.094 0.074 0.000 1.045 234 V CA 1.642 63.995 62.300 0.088 0.000 1.024 234 V CB -0.560 31.272 31.823 0.016 0.000 0.651 234 V HN 0.374 nan 8.190 nan 0.000 0.449 235 D N 0.210 120.636 120.400 0.044 0.000 2.106 235 D HA -0.153 4.487 4.640 0.000 0.000 0.191 235 D C 2.088 178.416 176.300 0.047 0.000 0.997 235 D CA 1.287 55.298 54.000 0.018 0.000 0.834 235 D CB -0.228 40.554 40.800 -0.030 0.000 0.956 235 D HN 0.405 nan 8.370 nan 0.000 0.448 236 E N -0.325 119.940 120.200 0.109 0.000 2.511 236 E HA 0.129 4.479 4.350 0.000 0.000 0.196 236 E C 1.201 177.837 176.600 0.060 0.000 1.066 236 E CA 0.558 57.055 56.400 0.163 0.000 0.871 236 E CB -0.056 29.887 29.700 0.405 0.000 0.863 236 E HN 0.341 nan 8.360 nan 0.000 0.520 237 G N 1.281 110.124 108.800 0.072 0.000 2.198 237 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 237 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 237 G C -0.349 174.495 174.900 -0.092 0.000 1.042 237 G CA 0.096 45.187 45.100 -0.016 0.000 0.791 237 G HN 0.225 nan 8.290 nan 0.000 0.502 238 Y N -0.778 119.629 120.300 0.178 0.000 2.320 238 Y HA 0.494 5.044 4.550 0.000 0.000 0.324 238 Y C 1.628 177.628 175.900 0.167 0.000 1.190 238 Y CA 0.500 58.706 58.100 0.176 0.000 1.215 238 Y CB 1.809 40.397 38.460 0.212 0.000 1.221 238 Y HN 0.082 nan 8.280 nan 0.000 0.486 239 G N 0.937 109.927 108.800 0.317 0.000 3.233 239 G HA2 0.356 4.316 3.960 0.000 0.000 0.234 239 G HA3 0.356 4.316 3.960 0.000 0.000 0.234 239 G C -0.704 174.363 174.900 0.279 0.000 1.137 239 G CA 0.060 45.316 45.100 0.260 0.000 0.763 239 G HN 0.333 nan 8.290 nan 0.000 0.549 240 V N -0.330 119.762 119.914 0.296 0.000 2.876 240 V HA 0.566 4.686 4.120 0.000 0.000 0.312 240 V C -1.569 174.682 176.094 0.261 0.000 1.085 240 V CA -1.162 61.290 62.300 0.254 0.000 0.945 240 V CB 2.148 34.126 31.823 0.258 0.000 1.017 240 V HN 0.161 nan 8.190 nan 0.000 0.428 241 Y N 3.915 124.243 120.300 0.046 0.000 2.317 241 Y HA 0.548 5.099 4.550 0.000 0.000 0.325 241 Y C -0.929 174.895 175.900 -0.127 0.000 1.066 241 Y CA -0.705 57.370 58.100 -0.041 0.000 1.203 241 Y CB 1.294 39.707 38.460 -0.079 0.000 1.127 241 Y HN 0.607 nan 8.280 nan 0.000 0.451 242 L N 5.931 126.863 121.223 -0.486 0.000 2.349 242 L HA 0.555 4.895 4.340 0.000 0.000 0.275 242 L C -0.705 175.836 176.870 -0.548 0.000 1.115 242 L CA 0.602 55.144 54.840 -0.496 0.000 0.820 242 L CB 1.243 42.993 42.059 -0.515 0.000 1.135 242 L HN 0.766 nan 8.230 nan 0.000 0.445 243 T N 4.770 119.137 114.554 -0.312 0.000 2.893 243 T HA 0.466 4.816 4.350 0.000 0.000 0.291 243 T C -1.664 173.017 174.700 -0.031 0.000 1.028 243 T CA -0.259 61.732 62.100 -0.180 0.000 0.995 243 T CB 1.536 70.364 68.868 -0.067 0.000 1.051 243 T HN 0.487 nan 8.240 nan 0.000 0.470 244 Y N 3.066 123.251 120.300 -0.192 0.000 2.457 244 Y HA 0.517 5.067 4.550 0.000 0.000 0.343 244 Y C 0.161 175.902 175.900 -0.264 0.000 0.994 244 Y CA -0.883 57.057 58.100 -0.266 0.000 1.031 244 Y CB 1.212 39.368 38.460 -0.506 0.000 1.246 244 Y HN 0.743 nan 8.280 nan 0.000 0.449 245 N N 3.266 121.319 118.700 -1.079 0.000 2.814 245 N HA -0.206 4.534 4.740 0.000 0.000 0.247 245 N C -1.742 173.519 175.510 -0.415 0.000 1.089 245 N CA 0.654 53.156 53.050 -0.912 0.000 0.682 245 N CB -1.168 36.628 38.487 -1.151 0.000 0.970 245 N HN 0.712 nan 8.380 nan 0.000 0.554 246 L N 1.218 122.255 121.223 -0.310 0.000 2.462 246 L HA 0.293 4.633 4.340 0.000 0.000 0.272 246 L C 0.791 177.582 176.870 -0.132 0.000 1.166 246 L CA 0.112 54.840 54.840 -0.187 0.000 0.880 246 L CB 0.427 42.345 42.059 -0.234 0.000 1.142 246 L HN 0.352 nan 8.230 nan 0.000 0.473 247 D N 2.714 123.075 120.400 -0.065 0.000 2.624 247 D HA 0.386 5.026 4.640 0.000 0.000 0.257 247 D C 0.739 177.055 176.300 0.027 0.000 1.167 247 D CA -0.019 53.960 54.000 -0.035 0.000 1.086 247 D CB 0.324 41.099 40.800 -0.041 0.000 1.210 247 D HN 0.456 nan 8.370 nan 0.000 0.631 248 G N -1.684 107.132 108.800 0.025 0.000 3.141 248 G HA2 0.396 4.356 3.960 0.000 0.000 0.218 248 G HA3 0.396 4.356 3.960 0.000 0.000 0.218 248 G C 0.697 175.631 174.900 0.057 0.000 1.170 248 G CA 0.062 45.188 45.100 0.044 0.000 0.769 248 G HN 0.588 nan 8.290 nan 0.000 0.546 249 G N -0.239 108.599 108.800 0.063 0.000 2.588 249 G HA2 0.361 4.321 3.960 0.000 0.000 0.281 249 G HA3 0.361 4.321 3.960 0.000 0.000 0.281 249 G C -0.847 174.121 174.900 0.113 0.000 1.236 249 G CA -0.437 44.702 45.100 0.065 0.000 0.969 249 G HN 0.051 nan 8.290 nan 0.000 0.504 250 D N -0.910 119.549 120.400 0.097 0.000 2.435 250 D HA 0.248 4.888 4.640 0.000 0.000 0.230 250 D C 0.979 177.368 176.300 0.148 0.000 1.215 250 D CA -0.399 53.681 54.000 0.133 0.000 0.947 250 D CB 0.599 41.446 40.800 0.079 0.000 1.048 250 D HN 0.075 nan 8.370 nan 0.000 0.512 251 R N 1.570 122.205 120.500 0.224 0.000 2.426 251 R HA 0.164 4.504 4.340 0.000 0.000 0.263 251 R C 1.650 177.998 176.300 0.080 0.000 0.961 251 R CA 0.051 56.217 56.100 0.109 0.000 1.086 251 R CB -0.369 29.946 30.300 0.026 0.000 1.186 251 R HN 0.328 nan 8.270 nan 0.000 0.537 252 T N -0.150 114.530 114.554 0.209 0.000 2.685 252 T HA -0.256 4.094 4.350 0.000 0.000 0.268 252 T C 1.854 176.570 174.700 0.028 0.000 1.034 252 T CA 1.835 64.037 62.100 0.171 0.000 1.149 252 T CB -0.135 68.832 68.868 0.165 0.000 0.860 252 T HN 0.387 nan 8.240 nan 0.000 0.449 253 A N 1.802 124.637 122.820 0.026 0.000 1.930 253 A HA -0.131 4.189 4.320 0.000 0.000 0.217 253 A C 2.148 179.725 177.584 -0.013 0.000 1.175 253 A CA 1.556 53.593 52.037 0.001 0.000 0.627 253 A CB -0.480 18.530 19.000 0.017 0.000 0.815 253 A HN 0.460 nan 8.150 nan 0.000 0.443 254 D N -0.141 120.263 120.400 0.005 0.000 2.117 254 D HA -0.090 4.550 4.640 0.000 0.000 0.198 254 D C 2.083 178.395 176.300 0.020 0.000 0.982 254 D CA 1.528 55.555 54.000 0.045 0.000 0.828 254 D CB -0.221 40.621 40.800 0.070 0.000 0.967 254 D HN 0.263 nan 8.370 nan 0.000 0.464 255 V N 1.284 121.120 119.914 -0.130 0.000 2.270 255 V HA -0.198 3.922 4.120 0.000 0.000 0.245 255 V C 2.611 178.288 176.094 -0.696 0.000 1.043 255 V CA 1.488 63.506 62.300 -0.470 0.000 1.014 255 V CB -0.570 30.945 31.823 -0.513 0.000 0.645 255 V HN 0.108 nan 8.190 nan 0.000 0.447 256 S N 0.244 115.737 115.700 -0.346 0.000 2.383 256 S HA -0.212 4.259 4.470 0.000 0.000 0.229 256 S C 2.230 176.684 174.600 -0.244 0.000 1.030 256 S CA 1.378 59.412 58.200 -0.276 0.000 1.002 256 S CB -0.569 62.553 63.200 -0.130 0.000 0.829 256 S HN 0.657 nan 8.310 nan 0.000 0.467 257 A N 1.276 124.007 122.820 -0.148 0.000 1.948 257 A HA -0.150 4.170 4.320 0.000 0.000 0.220 257 A C 1.910 179.478 177.584 -0.026 0.000 1.177 257 A CA 1.983 53.994 52.037 -0.043 0.000 0.636 257 A CB -0.785 18.244 19.000 0.049 0.000 0.815 257 A HN 0.733 nan 8.150 nan 0.000 0.449 258 F N -0.600 119.280 119.950 -0.117 0.000 2.582 258 F HA 0.119 4.646 4.527 0.000 0.000 0.290 258 F C 2.087 177.681 175.800 -0.343 0.000 1.115 258 F CA 1.192 59.034 58.000 -0.265 0.000 1.445 258 F CB -1.052 37.743 39.000 -0.341 0.000 1.126 258 F HN 0.109 nan 8.300 nan 0.000 0.574 259 T N -1.517 112.659 114.554 -0.630 0.000 2.904 259 T HA -0.030 4.320 4.350 0.000 0.000 0.267 259 T C 1.899 176.468 174.700 -0.218 0.000 1.059 259 T CA 0.983 62.851 62.100 -0.386 0.000 1.137 259 T CB -0.539 68.159 68.868 -0.283 0.000 0.879 259 T HN 0.342 nan 8.240 nan 0.000 0.467 260 R N 0.914 121.303 120.500 -0.185 0.000 2.091 260 R HA -0.047 4.293 4.340 0.000 0.000 0.238 260 R C 2.689 178.921 176.300 -0.114 0.000 1.136 260 R CA 1.528 57.562 56.100 -0.110 0.000 0.959 260 R CB -0.146 30.102 30.300 -0.086 0.000 0.856 260 R HN 0.446 nan 8.270 nan 0.000 0.437 261 E N 0.551 120.661 120.200 -0.150 0.000 2.076 261 E HA -0.083 4.267 4.350 0.000 0.000 0.190 261 E C 2.159 178.631 176.600 -0.213 0.000 0.979 261 E CA 0.874 57.186 56.400 -0.146 0.000 0.807 261 E CB -0.083 29.540 29.700 -0.129 0.000 0.761 261 E HN 0.336 nan 8.360 nan 0.000 0.454 262 L N -0.553 120.435 121.223 -0.392 0.000 2.072 262 L HA -0.106 4.234 4.340 0.000 0.000 0.205 262 L C 1.358 177.885 176.870 -0.572 0.000 1.079 262 L CA 1.065 55.532 54.840 -0.622 0.000 0.752 262 L CB -0.146 41.231 42.059 -1.136 0.000 0.906 262 L HN 0.149 nan 8.230 nan 0.000 0.436 263 Y N -1.217 119.065 120.300 -0.031 0.000 2.626 263 Y HA 0.409 4.959 4.550 0.000 0.000 0.248 263 Y C 1.467 177.348 175.900 -0.032 0.000 1.147 263 Y CA -0.470 57.614 58.100 -0.025 0.000 1.219 263 Y CB -0.123 38.318 38.460 -0.032 0.000 1.279 263 Y HN 0.123 nan 8.280 nan 0.000 0.541 264 G N 1.140 109.958 108.800 0.030 0.000 2.283 264 G HA2 -0.219 3.741 3.960 0.000 0.000 0.280 264 G HA3 -0.219 3.741 3.960 0.000 0.000 0.280 264 G C 0.077 174.990 174.900 0.022 0.000 1.029 264 G CA 0.815 45.924 45.100 0.015 0.000 0.840 264 G HN 0.490 nan 8.290 nan 0.000 0.505 265 S N -0.646 115.068 115.700 0.023 0.000 2.536 265 S HA 0.589 5.059 4.470 0.000 0.000 0.271 265 S C -0.102 174.481 174.600 -0.029 0.000 1.134 265 S CA 0.058 58.263 58.200 0.008 0.000 0.897 265 S CB 1.408 64.626 63.200 0.031 0.000 1.094 265 S HN 0.700 nan 8.310 nan 0.000 0.473 266 E N 2.834 123.010 120.200 -0.039 0.000 2.342 266 E HA 0.692 5.042 4.350 0.000 0.000 0.257 266 E C -0.052 176.512 176.600 -0.060 0.000 1.150 266 E CA -0.729 55.633 56.400 -0.064 0.000 0.926 266 E CB 1.001 30.673 29.700 -0.046 0.000 1.074 266 E HN 0.625 nan 8.360 nan 0.000 0.449 267 A N 0.529 123.304 122.820 -0.075 0.000 2.299 267 A HA 0.613 4.933 4.320 0.000 0.000 0.332 267 A C -0.837 176.758 177.584 0.018 0.000 1.131 267 A CA -0.747 51.267 52.037 -0.038 0.000 0.844 267 A CB 1.752 20.707 19.000 -0.075 0.000 1.251 267 A HN 0.421 nan 8.150 nan 0.000 0.486 268 V N 0.897 120.837 119.914 0.043 0.000 2.841 268 V HA 0.661 4.781 4.120 0.000 0.000 0.310 268 V C -0.452 175.637 176.094 -0.009 0.000 1.090 268 V CA -0.782 61.532 62.300 0.024 0.000 0.930 268 V CB 1.809 33.627 31.823 -0.007 0.000 1.014 268 V HN 1.031 nan 8.190 nan 0.000 0.425 269 R N 2.829 123.288 120.500 -0.069 0.000 2.532 269 R HA 0.753 5.093 4.340 0.000 0.000 0.295 269 R C -0.156 176.038 176.300 -0.176 0.000 0.968 269 R CA 0.078 56.015 56.100 -0.271 0.000 0.916 269 R CB 1.829 31.961 30.300 -0.280 0.000 1.124 269 R HN 0.973 nan 8.270 nan 0.000 0.463 270 T N 0.000 114.432 114.554 -0.204 0.000 3.816 270 T HA 0.000 4.350 4.350 0.000 0.000 0.228 270 T CA 0.000 62.028 62.100 -0.120 0.000 1.349 270 T CB 0.000 68.811 68.868 -0.095 0.000 0.612 270 T HN 0.000 nan 8.240 nan 0.000 0.658