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 1c3f_1_A DATA FIRST_RESID 6 DATA SEQUENCE KQGPTSVAYV EVNNNSMLNV GKYTLADGGG NAFDVAVIFA ANINYDTGTK DATA SEQUENCE TAYLHFNENV QRVLDNAVTQ IRPLQQQGIK VLLSVLGNHQ GAGFANFPSQ DATA SEQUENCE QAASAFAKQL SDAVAKYGLD GVDFNDEYAE 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 0.000 176.566 176.600 -0.057 0.000 0.988 6 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 6 K CB 0.000 32.321 32.500 -0.298 0.000 1.064 7 Q N 0.850 120.668 119.800 0.030 0.000 2.331 7 Q HA 0.762 5.102 4.340 0.000 0.000 0.272 7 Q C -0.721 175.429 176.000 0.249 0.000 1.062 7 Q CA -0.732 55.133 55.803 0.103 0.000 0.806 7 Q CB 2.583 31.367 28.738 0.078 0.000 1.312 7 Q HN 1.077 nan 8.270 nan 0.000 0.431 8 G N 1.549 110.516 108.800 0.280 0.000 2.356 8 G HA2 0.148 4.108 3.960 0.000 0.000 0.288 8 G HA3 0.148 4.108 3.960 0.000 0.000 0.288 8 G C -3.070 172.024 174.900 0.322 0.000 1.302 8 G CA -1.063 44.220 45.100 0.304 0.000 0.887 8 G HN 0.376 nan 8.290 nan 0.000 0.521 9 P HA 0.309 nan 4.420 nan 0.000 0.266 9 P C 0.105 177.586 177.300 0.302 0.000 1.193 9 P CA 0.287 63.517 63.100 0.215 0.000 0.770 9 P CB 0.411 32.194 31.700 0.138 0.000 0.836 10 T N 2.174 116.884 114.554 0.259 0.000 2.738 10 T HA 0.219 4.569 4.350 0.000 0.000 0.293 10 T C 0.330 175.155 174.700 0.208 0.000 0.913 10 T CA -0.210 62.029 62.100 0.232 0.000 1.103 10 T CB -0.511 68.463 68.868 0.176 0.000 0.880 10 T HN 0.379 nan 8.240 nan 0.000 0.526 11 S N 3.006 118.872 115.700 0.277 0.000 2.537 11 S HA 0.608 5.078 4.470 0.000 0.000 0.275 11 S C -0.046 174.674 174.600 0.200 0.000 1.272 11 S CA -0.884 57.473 58.200 0.262 0.000 1.050 11 S CB 0.994 64.419 63.200 0.374 0.000 0.961 11 S HN 0.385 nan 8.310 nan 0.000 0.496 12 V N 1.476 121.418 119.914 0.048 0.000 2.715 12 V HA 0.868 4.988 4.120 0.000 0.000 0.310 12 V C 0.020 176.068 176.094 -0.076 0.000 1.054 12 V CA -0.762 61.471 62.300 -0.112 0.000 0.928 12 V CB 1.693 33.220 31.823 -0.493 0.000 1.007 12 V HN 1.201 nan 8.190 nan 0.000 0.437 13 A N 3.242 125.945 122.820 -0.194 0.000 2.411 13 A HA 0.736 5.056 4.320 0.000 0.000 0.285 13 A C -1.390 176.039 177.584 -0.258 0.000 1.129 13 A CA -0.399 51.450 52.037 -0.314 0.000 0.736 13 A CB 0.568 19.055 19.000 -0.854 0.000 1.186 13 A HN 0.713 nan 8.150 nan 0.000 0.445 14 Y N 1.425 121.567 120.300 -0.264 0.000 2.316 14 Y HA 0.457 5.007 4.550 0.000 0.000 0.331 14 Y C 0.290 176.006 175.900 -0.307 0.000 1.083 14 Y CA -0.063 57.937 58.100 -0.166 0.000 1.206 14 Y CB 1.749 40.226 38.460 0.029 0.000 1.195 14 Y HN 0.407 nan 8.280 nan 0.000 0.497 15 V N 3.913 123.795 119.914 -0.053 0.000 2.487 15 V HA 0.191 4.311 4.120 0.000 0.000 0.298 15 V C -0.478 175.623 176.094 0.011 0.000 1.028 15 V CA -1.225 61.005 62.300 -0.117 0.000 0.860 15 V CB 1.598 33.355 31.823 -0.109 0.000 0.991 15 V HN 0.712 nan 8.190 nan 0.000 0.427 16 E N 2.903 123.062 120.200 -0.068 0.000 1.865 16 E HA 0.073 4.424 4.350 0.000 0.000 0.269 16 E C 1.085 177.724 176.600 0.065 0.000 1.177 16 E CA -0.193 56.269 56.400 0.104 0.000 0.932 16 E CB 1.204 30.895 29.700 -0.014 0.000 1.066 16 E HN 0.736 nan 8.360 nan 0.000 0.405 17 V N 0.707 120.669 119.914 0.080 0.000 3.330 17 V HA -0.193 3.927 4.120 0.000 0.000 0.273 17 V C 1.127 177.236 176.094 0.024 0.000 1.179 17 V CA 1.098 63.410 62.300 0.020 0.000 1.174 17 V CB -0.402 31.413 31.823 -0.014 0.000 0.794 17 V HN 0.432 nan 8.190 nan 0.000 0.527 18 N N 1.931 120.667 118.700 0.060 0.000 2.409 18 N HA -0.002 4.738 4.740 0.000 0.000 0.179 18 N C 1.270 176.801 175.510 0.034 0.000 1.032 18 N CA 1.404 54.487 53.050 0.054 0.000 0.898 18 N CB -0.138 38.404 38.487 0.091 0.000 0.971 18 N HN 0.731 nan 8.380 nan 0.000 0.441 19 N N -0.539 118.175 118.700 0.022 0.000 2.266 19 N HA 0.088 4.828 4.740 0.000 0.000 0.217 19 N C -0.455 175.049 175.510 -0.011 0.000 1.211 19 N CA 0.026 53.079 53.050 0.005 0.000 0.881 19 N CB 0.545 39.032 38.487 -0.001 0.000 1.153 19 N HN 0.165 nan 8.380 nan 0.000 0.489 20 N N -0.531 118.157 118.700 -0.020 0.000 2.509 20 N HA 0.288 5.028 4.740 0.000 0.000 0.280 20 N C -1.239 174.252 175.510 -0.032 0.000 1.306 20 N CA -0.578 52.453 53.050 -0.031 0.000 0.782 20 N CB 2.044 40.499 38.487 -0.053 0.000 1.493 20 N HN -0.180 nan 8.380 nan 0.000 0.498 21 S N 0.477 116.157 115.700 -0.032 0.000 2.554 21 S HA 0.214 4.685 4.470 0.000 0.000 0.278 21 S C 1.031 175.604 174.600 -0.044 0.000 1.242 21 S CA -0.540 57.639 58.200 -0.034 0.000 1.051 21 S CB 0.464 63.648 63.200 -0.026 0.000 0.986 21 S HN 0.478 nan 8.310 nan 0.000 0.502 22 M N 4.179 123.750 119.600 -0.050 0.000 2.296 22 M HA -0.000 4.480 4.480 0.000 0.000 0.265 22 M C 1.530 177.802 176.300 -0.046 0.000 1.064 22 M CA 1.253 56.517 55.300 -0.060 0.000 1.109 22 M CB -1.198 31.364 32.600 -0.062 0.000 1.396 22 M HN 0.694 nan 8.290 nan 0.000 0.430 23 L N -0.507 120.697 121.223 -0.031 0.000 2.456 23 L HA -0.188 4.152 4.340 0.000 0.000 0.224 23 L C 1.511 178.377 176.870 -0.006 0.000 1.148 23 L CA 0.633 55.462 54.840 -0.018 0.000 0.825 23 L CB -0.885 41.163 42.059 -0.019 0.000 0.937 23 L HN 0.415 nan 8.230 nan 0.000 0.450 24 N N -0.736 117.963 118.700 -0.003 0.000 2.396 24 N HA -0.120 4.620 4.740 0.000 0.000 0.180 24 N C 1.808 177.391 175.510 0.121 0.000 1.028 24 N CA 0.546 53.620 53.050 0.040 0.000 0.893 24 N CB 0.096 38.612 38.487 0.049 0.000 0.967 24 N HN 0.059 nan 8.380 nan 0.000 0.440 25 V N 0.205 120.140 119.914 0.036 0.000 2.490 25 V HA -0.127 3.993 4.120 0.000 0.000 0.250 25 V C 2.223 178.458 176.094 0.234 0.000 1.061 25 V CA 1.933 64.251 62.300 0.030 0.000 1.064 25 V CB -0.863 30.891 31.823 -0.115 0.000 0.670 25 V HN 0.428 nan 8.190 nan 0.000 0.461 26 G N -0.629 108.250 108.800 0.132 0.000 2.712 26 G HA2 -0.090 3.870 3.960 0.000 0.000 0.212 26 G HA3 -0.090 3.870 3.960 0.000 0.000 0.212 26 G C 1.359 176.311 174.900 0.086 0.000 1.142 26 G CA -0.098 45.075 45.100 0.120 0.000 0.789 26 G HN 0.476 nan 8.290 nan 0.000 0.535 27 K N -0.134 120.283 120.400 0.028 0.000 2.551 27 K HA 0.096 4.416 4.320 0.000 0.000 0.192 27 K C -0.723 175.677 176.600 -0.334 0.000 1.027 27 K CA 0.168 56.343 56.287 -0.186 0.000 1.059 27 K CB 0.047 32.343 32.500 -0.340 0.000 0.831 27 K HN 0.412 nan 8.250 nan 0.000 0.508 28 Y N 0.445 120.821 120.300 0.126 0.000 2.326 28 Y HA 0.150 4.700 4.550 0.000 0.000 0.329 28 Y C 0.280 176.204 175.900 0.039 0.000 0.973 28 Y CA -0.976 57.180 58.100 0.093 0.000 1.162 28 Y CB 1.776 40.338 38.460 0.170 0.000 1.147 28 Y HN -0.088 nan 8.280 nan 0.000 0.456 29 T N 0.617 115.242 114.554 0.118 0.000 2.916 29 T HA 0.655 5.005 4.350 0.000 0.000 0.292 29 T C -0.673 174.030 174.700 0.005 0.000 1.064 29 T CA -1.087 61.036 62.100 0.039 0.000 1.011 29 T CB 1.267 70.143 68.868 0.013 0.000 1.152 29 T HN 0.426 nan 8.240 nan 0.000 0.510 30 L N 1.810 123.013 121.223 -0.035 0.000 2.416 30 L HA 0.406 4.746 4.340 0.000 0.000 0.272 30 L C 1.878 178.733 176.870 -0.025 0.000 1.161 30 L CA -0.687 54.129 54.840 -0.041 0.000 0.845 30 L CB 0.633 42.652 42.059 -0.068 0.000 1.119 30 L HN 1.056 nan 8.230 nan 0.000 0.464 31 A N 2.417 125.225 122.820 -0.020 0.000 1.972 31 A HA -0.153 4.167 4.320 0.000 0.000 0.219 31 A C 1.407 178.982 177.584 -0.015 0.000 1.169 31 A CA 1.471 53.499 52.037 -0.015 0.000 0.635 31 A CB -0.305 18.687 19.000 -0.013 0.000 0.810 31 A HN 0.875 nan 8.150 nan 0.000 0.446 32 D N -0.753 119.638 120.400 -0.016 0.000 2.089 32 D HA 0.164 4.804 4.640 0.000 0.000 0.246 32 D C 2.156 178.445 176.300 -0.018 0.000 1.015 32 D CA 1.379 55.371 54.000 -0.013 0.000 0.917 32 D CB -0.736 40.059 40.800 -0.007 0.000 1.015 32 D HN 0.251 nan 8.370 nan 0.000 0.425 33 G N -1.296 107.489 108.800 -0.025 0.000 2.443 33 G HA2 0.123 4.083 3.960 0.000 0.000 0.219 33 G HA3 0.123 4.083 3.960 0.000 0.000 0.219 33 G C 1.202 176.082 174.900 -0.034 0.000 1.131 33 G CA 1.064 46.146 45.100 -0.030 0.000 0.775 33 G HN 0.622 nan 8.290 nan 0.000 0.547 34 G N -1.354 107.422 108.800 -0.040 0.000 2.175 34 G HA2 -0.004 3.957 3.960 0.000 0.000 0.244 34 G HA3 -0.004 3.957 3.960 0.000 0.000 0.244 34 G C 0.894 175.767 174.900 -0.045 0.000 0.982 34 G CA 0.419 45.498 45.100 -0.035 0.000 0.641 34 G HN 1.181 nan 8.290 nan 0.000 0.527 35 G N -0.143 108.612 108.800 -0.075 0.000 2.744 35 G HA2 0.383 4.343 3.960 0.000 0.000 0.257 35 G HA3 0.383 4.343 3.960 0.000 0.000 0.257 35 G C 0.231 175.082 174.900 -0.083 0.000 1.244 35 G CA 0.225 45.270 45.100 -0.093 0.000 0.916 35 G HN 0.651 nan 8.290 nan 0.000 0.564 36 N N -0.619 118.044 118.700 -0.062 0.000 2.482 36 N HA 0.371 5.112 4.740 0.000 0.000 0.260 36 N C 1.234 176.711 175.510 -0.055 0.000 1.236 36 N CA 0.111 53.161 53.050 -0.000 0.000 0.938 36 N CB 1.301 39.828 38.487 0.066 0.000 1.128 36 N HN 0.504 nan 8.380 nan 0.000 0.448 37 A N 1.397 124.212 122.820 -0.008 0.000 1.970 37 A HA 0.095 4.415 4.320 0.000 0.000 0.216 37 A C -0.052 177.441 177.584 -0.153 0.000 1.170 37 A CA 0.891 52.841 52.037 -0.145 0.000 0.645 37 A CB -0.124 18.707 19.000 -0.281 0.000 0.816 37 A HN 0.542 nan 8.150 nan 0.000 0.447 38 F N -0.153 119.923 119.950 0.210 0.000 2.458 38 F HA 0.401 4.928 4.527 0.000 0.000 0.336 38 F C 0.531 176.405 175.800 0.123 0.000 1.114 38 F CA -1.010 57.110 58.000 0.200 0.000 0.987 38 F CB 1.602 40.700 39.000 0.163 0.000 1.130 38 F HN 0.029 nan 8.300 nan 0.000 0.458 39 D N 1.145 121.729 120.400 0.307 0.000 2.323 39 D HA 0.118 4.758 4.640 0.000 0.000 0.218 39 D C 0.061 176.449 176.300 0.147 0.000 0.973 39 D CA 1.066 55.179 54.000 0.189 0.000 0.890 39 D CB 0.690 41.594 40.800 0.174 0.000 1.011 39 D HN 0.093 nan 8.370 nan 0.000 0.499 40 V N 0.673 120.660 119.914 0.123 0.000 2.680 40 V HA 0.734 4.854 4.120 0.000 0.000 0.309 40 V C -0.506 175.569 176.094 -0.032 0.000 1.052 40 V CA -1.078 61.246 62.300 0.040 0.000 0.908 40 V CB 1.949 33.767 31.823 -0.007 0.000 1.001 40 V HN 0.105 nan 8.190 nan 0.000 0.431 41 A N 3.701 126.480 122.820 -0.069 0.000 2.355 41 A HA 0.915 5.235 4.320 0.000 0.000 0.317 41 A C -1.090 176.383 177.584 -0.185 0.000 1.094 41 A CA -0.571 51.380 52.037 -0.144 0.000 0.764 41 A CB 1.770 20.712 19.000 -0.097 0.000 1.230 41 A HN 0.731 nan 8.150 nan 0.000 0.448 42 V N 3.320 123.058 119.914 -0.292 0.000 2.531 42 V HA 0.357 4.477 4.120 0.000 0.000 0.301 42 V C -0.308 175.674 176.094 -0.187 0.000 1.034 42 V CA -0.305 61.790 62.300 -0.342 0.000 0.865 42 V CB 1.543 32.854 31.823 -0.855 0.000 0.995 42 V HN 0.774 nan 8.190 nan 0.000 0.424 43 I N 4.921 125.431 120.570 -0.100 0.000 2.452 43 I HA 0.243 4.413 4.170 0.000 0.000 0.287 43 I C -0.498 175.674 176.117 0.092 0.000 1.079 43 I CA 0.264 61.547 61.300 -0.029 0.000 1.387 43 I CB 0.316 38.256 38.000 -0.100 0.000 1.404 43 I HN 0.584 nan 8.210 nan 0.000 0.522 44 F N 7.569 127.547 119.950 0.048 0.000 2.375 44 F HA 0.767 5.295 4.527 0.000 0.000 0.361 44 F C -0.089 175.769 175.800 0.097 0.000 1.117 44 F CA -0.249 57.849 58.000 0.163 0.000 1.037 44 F CB 0.669 39.847 39.000 0.296 0.000 1.192 44 F HN 0.517 nan 8.300 nan 0.000 0.452 45 A N 4.024 126.641 122.820 -0.338 0.000 2.599 45 A HA 0.778 5.099 4.320 0.000 0.000 0.294 45 A C -1.542 175.942 177.584 -0.167 0.000 1.055 45 A CA -0.382 51.429 52.037 -0.377 0.000 0.683 45 A CB 0.424 18.882 19.000 -0.903 0.000 1.278 45 A HN 1.198 nan 8.150 nan 0.000 0.412 46 A N 0.793 123.612 122.820 -0.001 0.000 2.257 46 A HA 0.762 5.082 4.320 0.000 0.000 0.289 46 A C 0.053 177.729 177.584 0.154 0.000 1.095 46 A CA -0.303 51.839 52.037 0.174 0.000 0.836 46 A CB 0.201 19.425 19.000 0.374 0.000 1.111 46 A HN 0.900 nan 8.150 nan 0.000 0.497 47 N N -1.224 117.594 118.700 0.198 0.000 2.328 47 N HA 0.524 5.264 4.740 0.000 0.000 0.299 47 N C -1.066 174.559 175.510 0.192 0.000 1.179 47 N CA -0.521 52.622 53.050 0.155 0.000 0.793 47 N CB 2.246 40.801 38.487 0.113 0.000 1.366 47 N HN 0.643 nan 8.380 nan 0.000 0.493 48 I N 1.296 121.907 120.570 0.069 0.000 2.297 48 I HA 0.356 4.526 4.170 0.000 0.000 0.291 48 I C -0.887 175.080 176.117 -0.251 0.000 1.033 48 I CA -0.273 60.997 61.300 -0.050 0.000 1.253 48 I CB 0.074 37.881 38.000 -0.321 0.000 1.396 48 I HN 0.485 nan 8.210 nan 0.000 0.476 49 N N 5.425 123.894 118.700 -0.385 0.000 2.476 49 N HA 0.380 5.120 4.740 0.000 0.000 0.276 49 N C -1.700 173.567 175.510 -0.406 0.000 1.204 49 N CA -0.149 52.516 53.050 -0.641 0.000 0.974 49 N CB 0.822 38.432 38.487 -1.461 0.000 1.204 49 N HN 0.492 nan 8.380 nan 0.000 0.543 50 Y N 0.335 120.437 120.300 -0.330 0.000 2.346 50 Y HA 0.272 4.822 4.550 0.000 0.000 0.332 50 Y C -1.251 174.732 175.900 0.139 0.000 0.985 50 Y CA -1.202 56.851 58.100 -0.078 0.000 1.112 50 Y CB 1.009 39.383 38.460 -0.145 0.000 1.170 50 Y HN 0.425 nan 8.280 nan 0.000 0.447 51 D N 3.932 124.173 120.400 -0.264 0.000 2.347 51 D HA 0.089 4.730 4.640 0.000 0.000 0.235 51 D C 0.944 176.821 176.300 -0.705 0.000 1.149 51 D CA 0.162 54.002 54.000 -0.266 0.000 0.850 51 D CB 1.385 42.100 40.800 -0.142 0.000 1.061 51 D HN 0.776 nan 8.370 nan 0.000 0.487 52 T N 0.260 114.482 114.554 -0.553 0.000 3.072 52 T HA 0.047 4.397 4.350 0.000 0.000 0.266 52 T C 1.641 176.212 174.700 -0.215 0.000 1.127 52 T CA 0.643 62.481 62.100 -0.437 0.000 1.107 52 T CB 0.198 68.972 68.868 -0.158 0.000 0.910 52 T HN 0.318 nan 8.240 nan 0.000 0.513 53 G N 2.148 110.839 108.800 -0.182 0.000 2.439 53 G HA2 -0.069 3.892 3.960 0.000 0.000 0.212 53 G HA3 -0.069 3.892 3.960 0.000 0.000 0.212 53 G C 1.784 176.633 174.900 -0.085 0.000 1.199 53 G CA 1.094 46.132 45.100 -0.104 0.000 0.807 53 G HN 0.623 nan 8.290 nan 0.000 0.537 54 T N -1.620 112.873 114.554 -0.102 0.000 3.067 54 T HA 0.158 4.508 4.350 0.000 0.000 0.261 54 T C 0.998 175.679 174.700 -0.031 0.000 1.110 54 T CA 0.822 62.891 62.100 -0.053 0.000 1.113 54 T CB -0.155 68.687 68.868 -0.043 0.000 0.917 54 T HN 0.396 nan 8.240 nan 0.000 0.499 55 K N 1.878 122.211 120.400 -0.112 0.000 3.162 55 K HA -0.133 4.187 4.320 0.000 0.000 0.268 55 K C -0.249 176.453 176.600 0.170 0.000 1.062 55 K CA 0.739 57.018 56.287 -0.013 0.000 0.769 55 K CB -2.638 29.937 32.500 0.124 0.000 1.274 55 K HN 0.796 nan 8.250 nan 0.000 0.478 56 T N -2.973 111.625 114.554 0.072 0.000 2.906 56 T HA 0.764 5.115 4.350 0.000 0.000 0.295 56 T C -0.193 174.686 174.700 0.299 0.000 1.061 56 T CA -0.516 61.715 62.100 0.218 0.000 1.000 56 T CB 2.301 71.270 68.868 0.169 0.000 1.103 56 T HN 0.316 nan 8.240 nan 0.000 0.486 57 A N 1.821 124.852 122.820 0.352 0.000 2.304 57 A HA 0.801 5.121 4.320 0.000 0.000 0.301 57 A C -0.809 177.060 177.584 0.476 0.000 1.132 57 A CA -0.866 51.357 52.037 0.309 0.000 0.819 57 A CB 0.077 19.120 19.000 0.073 0.000 1.094 57 A HN 1.192 nan 8.150 nan 0.000 0.492 58 Y N -0.085 120.381 120.300 0.276 0.000 2.588 58 Y HA 0.687 5.237 4.550 0.000 0.000 0.343 58 Y C -1.077 175.073 175.900 0.416 0.000 1.065 58 Y CA -1.829 56.464 58.100 0.321 0.000 1.038 58 Y CB 0.790 39.339 38.460 0.149 0.000 1.297 58 Y HN 0.597 nan 8.280 nan 0.000 0.467 59 L N 3.754 125.235 121.223 0.431 0.000 2.371 59 L HA 0.447 4.787 4.340 0.000 0.000 0.272 59 L C -0.666 176.236 176.870 0.053 0.000 1.124 59 L CA 0.123 55.096 54.840 0.222 0.000 0.816 59 L CB 0.482 42.483 42.059 -0.095 0.000 1.129 59 L HN 0.927 nan 8.230 nan 0.000 0.448 60 H N 4.363 123.340 119.070 -0.155 0.000 2.865 60 H HA 0.364 4.920 4.556 0.000 0.000 0.362 60 H C -1.891 173.405 175.328 -0.053 0.000 1.114 60 H CA -0.688 55.263 56.048 -0.161 0.000 1.208 60 H CB 1.174 30.887 29.762 -0.082 0.000 1.727 60 H HN 0.440 nan 8.280 nan 0.000 0.534 61 F N 4.514 124.151 119.950 -0.522 0.000 2.426 61 F HA 0.206 4.733 4.527 0.000 0.000 0.348 61 F C 0.948 176.373 175.800 -0.627 0.000 1.124 61 F CA -1.123 56.617 58.000 -0.433 0.000 1.008 61 F CB 1.052 39.920 39.000 -0.221 0.000 1.139 61 F HN 0.517 nan 8.300 nan 0.000 0.452 62 N N 2.179 120.741 118.700 -0.229 0.000 2.354 62 N HA 0.046 4.786 4.740 0.000 0.000 0.246 62 N C 0.581 176.077 175.510 -0.022 0.000 1.285 62 N CA -0.405 52.587 53.050 -0.097 0.000 0.925 62 N CB 1.098 39.607 38.487 0.036 0.000 1.174 62 N HN 0.651 nan 8.380 nan 0.000 0.478 63 E N 0.088 120.302 120.200 0.023 0.000 2.114 63 E HA -0.234 4.116 4.350 0.000 0.000 0.199 63 E C 1.325 177.921 176.600 -0.005 0.000 1.008 63 E CA 1.587 58.000 56.400 0.023 0.000 0.810 63 E CB -0.033 29.690 29.700 0.039 0.000 0.739 63 E HN 0.550 nan 8.360 nan 0.000 0.456 64 N N 0.061 118.757 118.700 -0.007 0.000 2.188 64 N HA -0.116 4.624 4.740 0.000 0.000 0.184 64 N C 1.939 177.408 175.510 -0.069 0.000 1.018 64 N CA 0.869 53.905 53.050 -0.024 0.000 0.858 64 N CB -0.237 38.249 38.487 -0.002 0.000 0.989 64 N HN 0.038 nan 8.380 nan 0.000 0.426 65 V N 1.421 121.282 119.914 -0.088 0.000 2.427 65 V HA -0.190 3.930 4.120 0.000 0.000 0.248 65 V C 2.561 178.478 176.094 -0.295 0.000 1.051 65 V CA 1.428 63.618 62.300 -0.184 0.000 1.048 65 V CB -0.485 31.236 31.823 -0.170 0.000 0.666 65 V HN 0.218 nan 8.190 nan 0.000 0.456 66 Q N 0.672 120.363 119.800 -0.182 0.000 2.046 66 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 66 Q C 2.321 178.222 176.000 -0.165 0.000 0.975 66 Q CA 1.990 57.691 55.803 -0.170 0.000 0.836 66 Q CB -0.431 28.314 28.738 0.012 0.000 0.896 66 Q HN 0.536 nan 8.270 nan 0.000 0.428 67 R N -0.807 119.633 120.500 -0.099 0.000 2.096 67 R HA -0.152 4.188 4.340 0.000 0.000 0.240 67 R C 2.018 178.253 176.300 -0.109 0.000 1.139 67 R CA 1.775 57.831 56.100 -0.073 0.000 0.952 67 R CB -0.400 29.874 30.300 -0.044 0.000 0.854 67 R HN 0.254 nan 8.270 nan 0.000 0.436 68 V N 1.031 120.854 119.914 -0.152 0.000 2.287 68 V HA -0.263 3.857 4.120 0.000 0.000 0.248 68 V C 2.296 178.256 176.094 -0.223 0.000 1.053 68 V CA 1.430 63.631 62.300 -0.165 0.000 1.027 68 V CB -0.491 31.222 31.823 -0.182 0.000 0.646 68 V HN 0.283 nan 8.190 nan 0.000 0.447 69 L N -0.036 120.948 121.223 -0.398 0.000 2.017 69 L HA -0.139 4.201 4.340 0.000 0.000 0.208 69 L C 2.212 178.931 176.870 -0.251 0.000 1.073 69 L CA 1.864 56.318 54.840 -0.642 0.000 0.745 69 L CB -1.407 39.787 42.059 -1.441 0.000 0.894 69 L HN 0.338 nan 8.230 nan 0.000 0.432 70 D N -0.366 119.963 120.400 -0.118 0.000 2.144 70 D HA -0.153 4.487 4.640 0.000 0.000 0.199 70 D C 1.212 177.541 176.300 0.049 0.000 0.984 70 D CA 1.111 55.152 54.000 0.067 0.000 0.834 70 D CB -0.218 40.605 40.800 0.038 0.000 0.955 70 D HN 0.343 nan 8.370 nan 0.000 0.465 71 N N -0.218 118.478 118.700 -0.007 0.000 2.378 71 N HA 0.255 4.995 4.740 0.000 0.000 0.243 71 N C 1.008 176.515 175.510 -0.005 0.000 1.137 71 N CA -0.005 53.043 53.050 -0.003 0.000 0.862 71 N CB 0.665 39.143 38.487 -0.016 0.000 1.116 71 N HN -0.001 nan 8.380 nan 0.000 0.499 72 A N -0.223 122.606 122.820 0.015 0.000 1.997 72 A HA -0.176 4.144 4.320 0.000 0.000 0.221 72 A C 2.103 179.696 177.584 0.014 0.000 1.172 72 A CA 1.426 53.473 52.037 0.017 0.000 0.645 72 A CB -0.647 18.398 19.000 0.074 0.000 0.813 72 A HN 0.210 nan 8.150 nan 0.000 0.454 73 V N 0.181 120.106 119.914 0.019 0.000 2.453 73 V HA -0.254 3.866 4.120 0.000 0.000 0.252 73 V C 2.670 178.766 176.094 0.004 0.000 1.068 73 V CA 2.460 64.768 62.300 0.012 0.000 1.070 73 V CB -1.255 30.576 31.823 0.013 0.000 0.664 73 V HN 0.872 nan 8.190 nan 0.000 0.461 74 T N -4.460 110.093 114.554 -0.002 0.000 2.978 74 T HA 0.065 4.415 4.350 0.000 0.000 0.248 74 T C 1.634 176.326 174.700 -0.013 0.000 1.018 74 T CA -0.057 62.039 62.100 -0.007 0.000 1.026 74 T CB 0.223 69.086 68.868 -0.007 0.000 1.032 74 T HN 0.340 nan 8.240 nan 0.000 0.485 75 Q N 0.525 120.313 119.800 -0.020 0.000 2.259 75 Q HA 0.413 4.753 4.340 0.000 0.000 0.201 75 Q C 2.072 178.053 176.000 -0.031 0.000 0.938 75 Q CA 0.673 56.458 55.803 -0.031 0.000 0.872 75 Q CB 0.273 28.983 28.738 -0.047 0.000 0.971 75 Q HN 0.531 nan 8.270 nan 0.000 0.494 76 I N -0.239 120.316 120.570 -0.026 0.000 2.899 76 I HA -0.036 4.135 4.170 0.000 0.000 0.257 76 I C 2.229 178.343 176.117 -0.005 0.000 1.115 76 I CA -0.030 61.257 61.300 -0.022 0.000 1.451 76 I CB -0.047 37.939 38.000 -0.023 0.000 1.251 76 I HN -0.045 nan 8.210 nan 0.000 0.456 77 R N 1.156 121.657 120.500 0.002 0.000 2.113 77 R HA -0.169 4.171 4.340 0.000 0.000 0.244 77 R C -0.301 176.003 176.300 0.007 0.000 1.142 77 R CA 1.940 58.045 56.100 0.008 0.000 0.953 77 R CB -2.216 28.090 30.300 0.010 0.000 0.860 77 R HN 0.271 nan 8.270 nan 0.000 0.438 78 P HA -0.123 nan 4.420 nan 0.000 0.216 78 P C 1.473 178.779 177.300 0.010 0.000 1.153 78 P CA 1.168 64.270 63.100 0.005 0.000 0.858 78 P CB -0.126 31.574 31.700 0.000 0.000 0.789 79 L N -1.058 120.171 121.223 0.010 0.000 2.046 79 L HA -0.213 4.127 4.340 0.000 0.000 0.208 79 L C 2.600 179.485 176.870 0.025 0.000 1.077 79 L CA 1.597 56.449 54.840 0.020 0.000 0.747 79 L CB -1.027 41.039 42.059 0.012 0.000 0.896 79 L HN 0.021 nan 8.230 nan 0.000 0.432 80 Q N -0.607 119.205 119.800 0.020 0.000 2.124 80 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 80 Q C 2.286 178.300 176.000 0.023 0.000 0.977 80 Q CA 1.065 56.883 55.803 0.024 0.000 0.850 80 Q CB -0.095 28.656 28.738 0.020 0.000 0.901 80 Q HN 0.470 nan 8.270 nan 0.000 0.429 81 Q N 0.539 120.350 119.800 0.018 0.000 2.167 81 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 81 Q C 1.632 177.643 176.000 0.018 0.000 0.970 81 Q CA 1.187 56.999 55.803 0.016 0.000 0.855 81 Q CB -0.131 28.614 28.738 0.011 0.000 0.911 81 Q HN 0.479 nan 8.270 nan 0.000 0.438 82 Q N -0.610 119.203 119.800 0.022 0.000 2.482 82 Q HA 0.038 4.378 4.340 0.000 0.000 0.209 82 Q C 0.264 176.283 176.000 0.032 0.000 0.961 82 Q CA 0.631 56.449 55.803 0.025 0.000 0.945 82 Q CB 0.208 28.964 28.738 0.031 0.000 1.012 82 Q HN 0.510 nan 8.270 nan 0.000 0.515 83 G N 0.724 109.545 108.800 0.034 0.000 2.157 83 G HA2 -0.225 3.735 3.960 0.000 0.000 0.239 83 G HA3 -0.225 3.735 3.960 0.000 0.000 0.239 83 G C -0.009 174.924 174.900 0.056 0.000 0.982 83 G CA 0.046 45.170 45.100 0.040 0.000 0.650 83 G HN 0.339 nan 8.290 nan 0.000 0.527 84 I N 1.692 122.298 120.570 0.060 0.000 2.304 84 I HA 0.305 4.475 4.170 0.000 0.000 0.291 84 I C 0.362 176.514 176.117 0.059 0.000 1.018 84 I CA -0.985 60.360 61.300 0.074 0.000 1.260 84 I CB 1.096 39.145 38.000 0.082 0.000 1.390 84 I HN -0.165 nan 8.210 nan 0.000 0.475 85 K N 5.420 125.862 120.400 0.070 0.000 2.258 85 K HA 0.399 4.719 4.320 0.000 0.000 0.264 85 K C -0.531 176.090 176.600 0.035 0.000 1.007 85 K CA -0.398 55.928 56.287 0.064 0.000 0.941 85 K CB 1.445 34.006 32.500 0.101 0.000 0.966 85 K HN 0.290 nan 8.250 nan 0.000 0.480 86 V N 4.036 123.963 119.914 0.022 0.000 2.409 86 V HA 0.236 4.357 4.120 0.000 0.000 0.290 86 V C -0.552 175.535 176.094 -0.010 0.000 1.017 86 V CA -0.953 61.340 62.300 -0.011 0.000 0.841 86 V CB 1.297 33.108 31.823 -0.021 0.000 1.003 86 V HN 0.432 nan 8.190 nan 0.000 0.426 87 L N 4.612 125.817 121.223 -0.029 0.000 2.334 87 L HA 0.653 4.993 4.340 0.000 0.000 0.270 87 L C -0.418 176.419 176.870 -0.054 0.000 1.018 87 L CA -0.606 54.222 54.840 -0.019 0.000 0.811 87 L CB 1.621 43.687 42.059 0.013 0.000 1.271 87 L HN 0.591 nan 8.230 nan 0.000 0.443 88 L N 0.668 121.866 121.223 -0.041 0.000 2.298 88 L HA 0.558 4.899 4.340 0.000 0.000 0.284 88 L C -0.070 176.794 176.870 -0.010 0.000 1.013 88 L CA 0.229 55.040 54.840 -0.049 0.000 0.824 88 L CB 1.484 43.510 42.059 -0.056 0.000 1.221 88 L HN 0.575 nan 8.230 nan 0.000 0.418 89 S N 3.893 119.616 115.700 0.039 0.000 2.537 89 S HA 0.745 5.215 4.470 0.000 0.000 0.275 89 S C -0.645 174.025 174.600 0.116 0.000 1.272 89 S CA -0.541 57.745 58.200 0.143 0.000 1.050 89 S CB 0.683 64.102 63.200 0.365 0.000 0.961 89 S HN 0.494 nan 8.310 nan 0.000 0.496 90 V N 5.955 125.971 119.914 0.171 0.000 2.540 90 V HA 0.650 4.771 4.120 0.000 0.000 0.302 90 V C -0.450 175.934 176.094 0.483 0.000 1.035 90 V CA -0.909 61.575 62.300 0.307 0.000 0.873 90 V CB 0.799 32.876 31.823 0.423 0.000 0.992 90 V HN 0.863 nan 8.190 nan 0.000 0.428 91 L N 2.404 123.818 121.223 0.319 0.000 2.327 91 L HA 1.107 5.447 4.340 0.000 0.000 0.258 91 L C 0.382 177.237 176.870 -0.025 0.000 1.024 91 L CA -0.464 54.487 54.840 0.186 0.000 0.825 91 L CB 1.483 43.520 42.059 -0.037 0.000 1.386 91 L HN 0.654 nan 8.230 nan 0.000 0.417 92 G N -0.106 108.555 108.800 -0.231 0.000 2.562 92 G HA2 0.459 4.419 3.960 0.000 0.000 0.275 92 G HA3 0.459 4.419 3.960 0.000 0.000 0.275 92 G C -1.251 173.542 174.900 -0.178 0.000 1.196 92 G CA -0.562 44.318 45.100 -0.367 0.000 0.908 92 G HN 0.877 nan 8.290 nan 0.000 0.524 93 N N -2.590 115.966 118.700 -0.241 0.000 2.577 93 N HA 0.308 5.048 4.740 0.000 0.000 0.285 93 N C 0.167 175.511 175.510 -0.277 0.000 1.309 93 N CA -0.855 52.061 53.050 -0.223 0.000 0.798 93 N CB 1.222 39.506 38.487 -0.339 0.000 1.463 93 N HN 0.664 nan 8.380 nan 0.000 0.518 94 H N -0.531 118.488 119.070 -0.084 0.000 2.689 94 H HA 0.136 4.692 4.556 0.000 0.000 0.290 94 H C 0.487 175.749 175.328 -0.109 0.000 1.089 94 H CA 0.301 56.284 56.048 -0.108 0.000 1.194 94 H CB -0.231 29.480 29.762 -0.084 0.000 1.289 94 H HN 0.425 nan 8.280 nan 0.000 0.616 95 Q N -0.026 119.579 119.800 -0.325 0.000 2.402 95 Q HA 0.175 4.515 4.340 0.000 0.000 0.206 95 Q C 1.375 177.269 176.000 -0.176 0.000 0.919 95 Q CA 0.481 56.170 55.803 -0.189 0.000 0.923 95 Q CB 0.716 29.339 28.738 -0.191 0.000 1.048 95 Q HN 0.821 nan 8.270 nan 0.000 0.515 96 G N 0.410 109.018 108.800 -0.319 0.000 2.307 96 G HA2 -0.233 3.727 3.960 0.000 0.000 0.210 96 G HA3 -0.233 3.727 3.960 0.000 0.000 0.210 96 G C 0.190 174.702 174.900 -0.646 0.000 1.005 96 G CA -0.260 44.568 45.100 -0.453 0.000 0.634 96 G HN 0.450 nan 8.290 nan 0.000 0.496 97 A N 0.905 123.355 122.820 -0.617 0.000 2.354 97 A HA 0.757 5.078 4.320 0.000 0.000 0.281 97 A C 0.743 177.857 177.584 -0.784 0.000 1.174 97 A CA 1.092 52.737 52.037 -0.654 0.000 0.828 97 A CB 0.525 19.254 19.000 -0.452 0.000 1.099 97 A HN 1.817 nan 8.150 nan 0.000 0.516 98 G N 0.189 108.467 108.800 -0.870 0.000 2.658 98 G HA2 0.539 4.499 3.960 0.000 0.000 0.292 98 G HA3 0.539 4.499 3.960 0.000 0.000 0.292 98 G C -0.219 174.317 174.900 -0.608 0.000 1.320 98 G CA -0.556 43.991 45.100 -0.922 0.000 0.933 98 G HN 0.378 nan 8.290 nan 0.000 0.476 99 F N 0.416 120.308 119.950 -0.097 0.000 2.604 99 F HA 0.188 4.715 4.527 0.000 0.000 0.298 99 F C 2.356 178.236 175.800 0.133 0.000 1.131 99 F CA 0.661 58.699 58.000 0.063 0.000 1.457 99 F CB 0.041 39.072 39.000 0.052 0.000 1.095 99 F HN 0.433 nan 8.300 nan 0.000 0.574 100 A N -0.004 122.938 122.820 0.204 0.000 2.430 100 A HA 0.145 4.465 4.320 0.000 0.000 0.243 100 A C 0.993 178.591 177.584 0.024 0.000 1.254 100 A CA 0.102 52.185 52.037 0.076 0.000 0.914 100 A CB -1.080 17.816 19.000 -0.172 0.000 0.998 100 A HN 0.514 nan 8.150 nan 0.000 0.515 101 N N -1.820 116.918 118.700 0.063 0.000 2.365 101 N HA 0.272 5.012 4.740 0.000 0.000 0.257 101 N C -0.861 174.595 175.510 -0.090 0.000 1.287 101 N CA -0.465 52.574 53.050 -0.018 0.000 0.882 101 N CB 0.020 38.550 38.487 0.071 0.000 1.250 101 N HN 0.120 nan 8.380 nan 0.000 0.507 102 F N 2.031 122.021 119.950 0.066 0.000 2.543 102 F HA 0.221 4.748 4.527 0.000 0.000 0.375 102 F C -0.926 174.918 175.800 0.073 0.000 1.075 102 F CA -1.779 56.269 58.000 0.079 0.000 1.225 102 F CB 1.066 40.145 39.000 0.130 0.000 1.099 102 F HN 0.118 nan 8.300 nan 0.000 0.561 103 P HA -0.019 nan 4.420 nan 0.000 0.245 103 P C -0.428 176.969 177.300 0.162 0.000 1.212 103 P CA 0.646 63.840 63.100 0.156 0.000 0.774 103 P CB 0.332 32.103 31.700 0.119 0.000 0.999 104 S N -2.605 113.219 115.700 0.206 0.000 2.636 104 S HA 0.172 4.642 4.470 0.000 0.000 0.268 104 S C 0.810 175.422 174.600 0.020 0.000 1.159 104 S CA -0.706 57.559 58.200 0.109 0.000 0.815 104 S CB 1.231 64.464 63.200 0.055 0.000 1.130 104 S HN -0.159 nan 8.310 nan 0.000 0.471 105 Q N 0.272 119.892 119.800 -0.300 0.000 2.079 105 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 105 Q C 1.815 177.699 176.000 -0.194 0.000 0.974 105 Q CA 2.347 57.841 55.803 -0.514 0.000 0.840 105 Q CB -0.432 27.922 28.738 -0.640 0.000 0.898 105 Q HN 0.805 nan 8.270 nan 0.000 0.430 106 Q N 0.161 119.893 119.800 -0.113 0.000 2.167 106 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 106 Q C 1.688 177.679 176.000 -0.015 0.000 0.970 106 Q CA 1.686 57.458 55.803 -0.051 0.000 0.855 106 Q CB -0.395 28.330 28.738 -0.021 0.000 0.911 106 Q HN 0.388 nan 8.270 nan 0.000 0.438 107 A N 0.497 123.331 122.820 0.023 0.000 1.832 107 A HA 0.018 4.338 4.320 0.000 0.000 0.214 107 A C 2.343 179.827 177.584 -0.167 0.000 1.200 107 A CA 1.874 53.980 52.037 0.115 0.000 0.610 107 A CB -1.439 17.740 19.000 0.299 0.000 0.842 107 A HN 0.529 nan 8.150 nan 0.000 0.444 108 A N -0.877 121.729 122.820 -0.356 0.000 1.948 108 A HA -0.163 4.157 4.320 0.000 0.000 0.220 108 A C 2.494 179.845 177.584 -0.387 0.000 1.177 108 A CA 2.459 54.035 52.037 -0.768 0.000 0.636 108 A CB -0.907 17.959 19.000 -0.225 0.000 0.815 108 A HN 0.587 nan 8.150 nan 0.000 0.449 109 S N -0.889 114.705 115.700 -0.177 0.000 2.395 109 S HA 0.094 4.564 4.470 0.000 0.000 0.225 109 S C 2.183 176.758 174.600 -0.042 0.000 1.027 109 S CA 1.271 59.419 58.200 -0.088 0.000 0.965 109 S CB -0.454 62.706 63.200 -0.067 0.000 0.812 109 S HN 0.808 nan 8.310 nan 0.000 0.482 110 A N 0.627 123.439 122.820 -0.014 0.000 1.908 110 A HA -0.044 4.276 4.320 0.000 0.000 0.218 110 A C 1.955 179.595 177.584 0.093 0.000 1.181 110 A CA 1.656 53.722 52.037 0.049 0.000 0.627 110 A CB -1.084 17.974 19.000 0.096 0.000 0.818 110 A HN 0.650 nan 8.150 nan 0.000 0.445 111 F N 0.798 120.732 119.950 -0.027 0.000 2.186 111 F HA -0.010 4.517 4.527 0.000 0.000 0.299 111 F C 2.526 178.370 175.800 0.074 0.000 1.090 111 F CA 0.927 58.976 58.000 0.082 0.000 1.307 111 F CB -0.379 38.728 39.000 0.179 0.000 1.019 111 F HN 0.248 nan 8.300 nan 0.000 0.489 112 A N -0.030 122.814 122.820 0.040 0.000 1.940 112 A HA -0.255 4.065 4.320 0.000 0.000 0.219 112 A C 2.301 179.849 177.584 -0.060 0.000 1.176 112 A CA 1.907 53.947 52.037 0.005 0.000 0.631 112 A CB -0.817 18.189 19.000 0.009 0.000 0.814 112 A HN 0.447 nan 8.150 nan 0.000 0.446 113 K N -0.496 119.871 120.400 -0.055 0.000 2.097 113 K HA -0.190 4.131 4.320 0.000 0.000 0.206 113 K C 2.203 178.757 176.600 -0.077 0.000 1.049 113 K CA 1.602 57.858 56.287 -0.050 0.000 0.933 113 K CB -0.185 32.298 32.500 -0.028 0.000 0.717 113 K HN 0.649 nan 8.250 nan 0.000 0.442 114 Q N 0.346 120.065 119.800 -0.135 0.000 2.124 114 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 114 Q C 2.142 178.043 176.000 -0.165 0.000 0.977 114 Q CA 1.335 57.039 55.803 -0.165 0.000 0.850 114 Q CB -0.039 28.543 28.738 -0.260 0.000 0.901 114 Q HN 0.320 nan 8.270 nan 0.000 0.429 115 L N 0.287 121.374 121.223 -0.227 0.000 2.027 115 L HA -0.162 4.178 4.340 0.000 0.000 0.206 115 L C 2.568 179.418 176.870 -0.033 0.000 1.074 115 L CA 1.399 56.165 54.840 -0.124 0.000 0.745 115 L CB -0.576 41.410 42.059 -0.122 0.000 0.898 115 L HN 0.247 nan 8.230 nan 0.000 0.433 116 S N -1.239 114.439 115.700 -0.037 0.000 2.423 116 S HA -0.151 4.319 4.470 0.000 0.000 0.231 116 S C 1.510 176.103 174.600 -0.011 0.000 1.014 116 S CA 1.001 59.189 58.200 -0.019 0.000 0.965 116 S CB -0.392 62.793 63.200 -0.026 0.000 0.785 116 S HN 0.353 nan 8.310 nan 0.000 0.495 117 D N 2.401 122.792 120.400 -0.015 0.000 2.117 117 D HA 0.077 4.717 4.640 0.000 0.000 0.198 117 D C 2.227 178.529 176.300 0.005 0.000 0.982 117 D CA 1.394 55.385 54.000 -0.015 0.000 0.828 117 D CB -0.530 40.259 40.800 -0.019 0.000 0.967 117 D HN 0.527 nan 8.370 nan 0.000 0.464 118 A N 0.513 123.390 122.820 0.095 0.000 1.930 118 A HA -0.088 4.232 4.320 0.000 0.000 0.217 118 A C 2.517 180.228 177.584 0.211 0.000 1.175 118 A CA 0.864 53.058 52.037 0.262 0.000 0.627 118 A CB -0.624 18.686 19.000 0.516 0.000 0.815 118 A HN 0.123 nan 8.150 nan 0.000 0.443 119 V N -0.133 119.850 119.914 0.116 0.000 2.295 119 V HA -0.249 3.872 4.120 0.000 0.000 0.246 119 V C 3.048 179.161 176.094 0.031 0.000 1.049 119 V CA 2.006 64.351 62.300 0.074 0.000 1.024 119 V CB -1.081 30.760 31.823 0.030 0.000 0.648 119 V HN 0.606 nan 8.190 nan 0.000 0.447 120 A N -0.411 122.406 122.820 -0.006 0.000 1.930 120 A HA -0.223 4.097 4.320 0.000 0.000 0.217 120 A C 2.338 179.874 177.584 -0.080 0.000 1.175 120 A CA 1.973 53.990 52.037 -0.034 0.000 0.627 120 A CB -0.424 18.553 19.000 -0.039 0.000 0.815 120 A HN 0.522 nan 8.150 nan 0.000 0.443 121 K N -1.989 118.318 120.400 -0.155 0.000 2.217 121 K HA -0.095 4.226 4.320 0.000 0.000 0.202 121 K C 0.783 177.090 176.600 -0.488 0.000 1.051 121 K CA 1.184 57.262 56.287 -0.350 0.000 0.952 121 K CB -0.138 32.057 32.500 -0.508 0.000 0.736 121 K HN 0.538 nan 8.250 nan 0.000 0.453 122 Y N -0.473 119.821 120.300 -0.010 0.000 2.467 122 Y HA 0.282 4.832 4.550 0.000 0.000 0.250 122 Y C 0.977 176.858 175.900 -0.031 0.000 1.155 122 Y CA 0.084 58.165 58.100 -0.031 0.000 1.249 122 Y CB 1.087 39.508 38.460 -0.065 0.000 1.146 122 Y HN 0.233 nan 8.280 nan 0.000 0.524 123 G N 0.917 109.759 108.800 0.071 0.000 2.225 123 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 123 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 123 G C -0.417 174.512 174.900 0.048 0.000 1.060 123 G CA -0.246 44.880 45.100 0.044 0.000 0.833 123 G HN 0.080 nan 8.290 nan 0.000 0.498 124 L N 0.277 121.535 121.223 0.059 0.000 2.418 124 L HA 0.437 4.778 4.340 0.000 0.000 0.265 124 L C 1.256 178.143 176.870 0.028 0.000 1.143 124 L CA -0.297 54.566 54.840 0.038 0.000 0.809 124 L CB 0.911 42.994 42.059 0.040 0.000 1.124 124 L HN 0.179 nan 8.230 nan 0.000 0.456 125 D N 0.739 121.155 120.400 0.027 0.000 2.339 125 D HA 0.276 4.916 4.640 0.000 0.000 0.217 125 D C 0.642 176.962 176.300 0.034 0.000 1.050 125 D CA 0.575 54.596 54.000 0.033 0.000 0.856 125 D CB 1.188 42.017 40.800 0.048 0.000 0.922 125 D HN 0.659 nan 8.370 nan 0.000 0.518 126 G N -0.335 108.481 108.800 0.025 0.000 2.313 126 G HA2 0.304 4.264 3.960 0.000 0.000 0.296 126 G HA3 0.304 4.264 3.960 0.000 0.000 0.296 126 G C -1.851 173.045 174.900 -0.007 0.000 1.356 126 G CA -0.658 44.452 45.100 0.018 0.000 0.833 126 G HN -0.048 nan 8.290 nan 0.000 0.552 127 V N 0.247 120.134 119.914 -0.045 0.000 2.680 127 V HA 0.672 4.792 4.120 0.000 0.000 0.309 127 V C -0.893 175.111 176.094 -0.151 0.000 1.052 127 V CA -0.476 61.739 62.300 -0.141 0.000 0.908 127 V CB 1.987 33.636 31.823 -0.291 0.000 1.001 127 V HN 0.952 nan 8.190 nan 0.000 0.431 128 D N 2.067 122.397 120.400 -0.117 0.000 2.375 128 D HA 0.534 5.174 4.640 0.000 0.000 0.247 128 D C -1.152 175.124 176.300 -0.040 0.000 1.061 128 D CA -0.251 53.787 54.000 0.065 0.000 0.834 128 D CB 1.170 42.150 40.800 0.300 0.000 1.247 128 D HN 0.283 nan 8.370 nan 0.000 0.489 129 F N 2.903 123.021 119.950 0.281 0.000 2.410 129 F HA 0.357 4.884 4.527 0.000 0.000 0.349 129 F C 0.564 176.579 175.800 0.358 0.000 1.117 129 F CA -0.790 57.328 58.000 0.196 0.000 1.104 129 F CB 1.208 40.308 39.000 0.168 0.000 1.122 129 F HN 0.285 nan 8.300 nan 0.000 0.483 130 N N 2.429 121.511 118.700 0.637 0.000 2.682 130 N HA 0.095 4.836 4.740 0.000 0.000 0.252 130 N C -1.074 174.672 175.510 0.394 0.000 1.081 130 N CA -0.457 52.868 53.050 0.458 0.000 0.844 130 N CB 0.465 39.143 38.487 0.319 0.000 1.167 130 N HN 0.401 nan 8.380 nan 0.000 0.523 131 D N 1.616 122.192 120.400 0.292 0.000 2.934 131 D HA 0.120 4.760 4.640 0.000 0.000 0.237 131 D C -0.450 175.851 176.300 0.002 0.000 1.158 131 D CA 0.378 54.459 54.000 0.134 0.000 0.971 131 D CB 0.009 40.864 40.800 0.090 0.000 1.123 131 D HN 0.487 nan 8.370 nan 0.000 0.467 132 E N -0.248 119.906 120.200 -0.076 0.000 2.281 132 E HA 0.189 4.539 4.350 0.000 0.000 0.262 132 E C 0.004 176.638 176.600 0.056 0.000 0.933 132 E CA -0.878 55.480 56.400 -0.070 0.000 0.809 132 E CB 1.262 30.686 29.700 -0.460 0.000 1.242 132 E HN 0.081 nan 8.360 nan 0.000 0.418 133 Y N -2.173 118.083 120.300 -0.073 0.000 4.899 133 Y HA -0.286 4.264 4.550 0.000 0.000 0.241 133 Y C 0.129 175.927 175.900 -0.170 0.000 0.976 133 Y CA 0.316 58.371 58.100 -0.075 0.000 1.952 133 Y CB -2.559 35.885 38.460 -0.027 0.000 1.496 133 Y HN 0.484 nan 8.280 nan 0.000 0.545 134 A N 1.208 123.955 122.820 -0.123 0.000 2.354 134 A HA 0.458 4.778 4.320 0.000 0.000 0.281 134 A C 0.471 177.815 177.584 -0.400 0.000 1.174 134 A CA -0.303 51.468 52.037 -0.443 0.000 0.828 134 A CB -0.003 18.533 19.000 -0.773 0.000 1.099 134 A HN 0.329 nan 8.150 nan 0.000 0.516 135 E N 2.625 122.622 120.200 -0.338 0.000 2.261 135 E HA 0.208 4.558 4.350 0.000 0.000 0.239 135 E C -1.339 175.121 176.600 -0.232 0.000 0.991 135 E CA -0.239 56.048 56.400 -0.188 0.000 0.847 135 E CB 0.270 29.922 29.700 -0.080 0.000 1.223 135 E HN 0.701 nan 8.360 nan 0.000 0.446 136 Y N 0.902 121.111 120.300 -0.152 0.000 2.881 136 Y HA -0.024 4.526 4.550 0.000 0.000 0.335 136 Y C 1.772 177.588 175.900 -0.141 0.000 1.263 136 Y CA 1.564 59.559 58.100 -0.176 0.000 1.572 136 Y CB 0.422 38.787 38.460 -0.159 0.000 1.237 136 Y HN 0.744 nan 8.280 nan 0.000 0.568 137 G N 1.985 110.760 108.800 -0.042 0.000 2.254 137 G HA2 -0.272 3.688 3.960 0.000 0.000 0.225 137 G HA3 -0.272 3.688 3.960 0.000 0.000 0.225 137 G C 0.175 175.036 174.900 -0.066 0.000 1.003 137 G CA -0.204 44.869 45.100 -0.045 0.000 0.622 137 G HN 0.622 nan 8.290 nan 0.000 0.507 138 N N 0.876 119.521 118.700 -0.092 0.000 2.479 138 N HA 0.298 5.038 4.740 0.000 0.000 0.257 138 N C 0.726 176.200 175.510 -0.061 0.000 1.232 138 N CA 0.475 53.488 53.050 -0.062 0.000 0.920 138 N CB -0.030 38.422 38.487 -0.058 0.000 1.105 138 N HN 0.444 nan 8.380 nan 0.000 0.444 139 N N 0.266 118.970 118.700 0.007 0.000 2.708 139 N HA -0.238 4.502 4.740 0.000 0.000 0.251 139 N C 0.587 176.143 175.510 0.078 0.000 1.123 139 N CA 0.363 53.459 53.050 0.076 0.000 0.739 139 N CB -0.934 37.665 38.487 0.185 0.000 1.113 139 N HN 0.955 nan 8.380 nan 0.000 0.561 140 G N -1.244 107.561 108.800 0.008 0.000 2.148 140 G HA2 -0.365 3.595 3.960 0.000 0.000 0.254 140 G HA3 -0.365 3.595 3.960 0.000 0.000 0.254 140 G C 0.360 175.231 174.900 -0.048 0.000 0.981 140 G CA 0.742 45.844 45.100 0.003 0.000 0.670 140 G HN 0.902 nan 8.290 nan 0.000 0.528 141 T N -1.292 113.162 114.554 -0.167 0.000 2.802 141 T HA 0.672 5.022 4.350 0.000 0.000 0.305 141 T C 0.834 175.452 174.700 -0.136 0.000 1.053 141 T CA 0.527 62.458 62.100 -0.283 0.000 1.058 141 T CB 1.780 70.339 68.868 -0.514 0.000 0.988 141 T HN 1.736 nan 8.240 nan 0.000 0.539 142 A N 1.414 124.166 122.820 -0.114 0.000 2.271 142 A HA 0.534 4.854 4.320 0.000 0.000 0.288 142 A C 0.577 178.153 177.584 -0.014 0.000 1.094 142 A CA -0.863 51.142 52.037 -0.052 0.000 0.828 142 A CB 0.267 19.242 19.000 -0.042 0.000 1.091 142 A HN 0.825 nan 8.150 nan 0.000 0.493 143 Q N 0.553 120.331 119.800 -0.036 0.000 2.396 143 Q HA 0.326 4.666 4.340 0.000 0.000 0.221 143 Q C -2.174 173.707 176.000 -0.198 0.000 1.025 143 Q CA -1.601 54.149 55.803 -0.089 0.000 0.946 143 Q CB -0.104 28.575 28.738 -0.098 0.000 1.224 143 Q HN 0.563 nan 8.270 nan 0.000 0.539 144 P HA 0.058 nan 4.420 nan 0.000 0.274 144 P C -0.758 176.403 177.300 -0.232 0.000 1.231 144 P CA -0.042 62.792 63.100 -0.443 0.000 0.790 144 P CB 0.786 32.056 31.700 -0.717 0.000 0.951 145 N N 0.646 119.241 118.700 -0.174 0.000 2.701 145 N HA 0.238 4.979 4.740 0.000 0.000 0.290 145 N C -0.306 175.108 175.510 -0.160 0.000 1.338 145 N CA -0.710 52.255 53.050 -0.142 0.000 0.799 145 N CB 0.949 39.363 38.487 -0.122 0.000 1.491 145 N HN 0.145 nan 8.380 nan 0.000 0.540 146 D N -0.224 120.054 120.400 -0.204 0.000 2.289 146 D HA -0.046 4.594 4.640 0.000 0.000 0.207 146 D C 1.687 177.697 176.300 -0.483 0.000 0.966 146 D CA 1.048 54.919 54.000 -0.216 0.000 0.868 146 D CB 0.039 40.807 40.800 -0.052 0.000 0.943 146 D HN 0.585 nan 8.370 nan 0.000 0.514 147 S N -0.185 115.053 115.700 -0.769 0.000 2.412 147 S HA -0.066 4.404 4.470 0.000 0.000 0.223 147 S C 2.045 176.288 174.600 -0.596 0.000 1.048 147 S CA 0.691 58.291 58.200 -1.001 0.000 0.954 147 S CB -0.122 62.441 63.200 -1.060 0.000 0.840 147 S HN 0.089 nan 8.310 nan 0.000 0.503 148 S N 1.532 117.116 115.700 -0.193 0.000 2.422 148 S HA -0.261 4.209 4.470 0.000 0.000 0.248 148 S C 1.527 176.254 174.600 0.211 0.000 1.069 148 S CA 2.004 60.287 58.200 0.139 0.000 1.214 148 S CB -0.972 62.379 63.200 0.252 0.000 1.122 148 S HN 0.474 nan 8.310 nan 0.000 0.432 149 F N 1.847 121.803 119.950 0.011 0.000 2.095 149 F HA -0.062 4.465 4.527 0.000 0.000 0.298 149 F C 2.443 178.216 175.800 -0.045 0.000 1.104 149 F CA 1.367 59.371 58.000 0.008 0.000 1.232 149 F CB -1.097 37.907 39.000 0.006 0.000 0.987 149 F HN 0.112 nan 8.300 nan 0.000 0.475 150 V N -0.093 119.771 119.914 -0.083 0.000 2.332 150 V HA -0.341 3.779 4.120 0.000 0.000 0.248 150 V C 2.566 178.590 176.094 -0.116 0.000 1.055 150 V CA 2.235 64.444 62.300 -0.152 0.000 1.038 150 V CB -0.841 30.941 31.823 -0.068 0.000 0.651 150 V HN 0.364 nan 8.190 nan 0.000 0.450 151 H N -1.084 117.962 119.070 -0.040 0.000 2.389 151 H HA -0.074 4.482 4.556 0.000 0.000 0.299 151 H C 2.041 177.301 175.328 -0.113 0.000 1.081 151 H CA 1.776 57.792 56.048 -0.053 0.000 1.345 151 H CB -0.284 29.460 29.762 -0.030 0.000 1.393 151 H HN 0.380 nan 8.280 nan 0.000 0.520 152 L N 0.325 121.537 121.223 -0.019 0.000 2.044 152 L HA -0.065 4.275 4.340 0.000 0.000 0.205 152 L C 2.257 179.021 176.870 -0.178 0.000 1.075 152 L CA 1.020 55.802 54.840 -0.097 0.000 0.747 152 L CB -0.561 41.482 42.059 -0.026 0.000 0.903 152 L HN -0.044 nan 8.230 nan 0.000 0.435 153 V N -0.598 119.080 119.914 -0.393 0.000 2.358 153 V HA -0.249 3.871 4.120 0.000 0.000 0.246 153 V C 2.464 178.388 176.094 -0.284 0.000 1.047 153 V CA 2.116 64.137 62.300 -0.465 0.000 1.035 153 V CB -1.214 30.149 31.823 -0.766 0.000 0.658 153 V HN 0.533 nan 8.190 nan 0.000 0.452 154 T N 0.600 115.033 114.554 -0.201 0.000 2.720 154 T HA -0.174 4.176 4.350 0.000 0.000 0.268 154 T C 2.078 176.724 174.700 -0.090 0.000 1.037 154 T CA 1.766 63.793 62.100 -0.120 0.000 1.144 154 T CB -0.412 68.429 68.868 -0.044 0.000 0.864 154 T HN 0.576 nan 8.240 nan 0.000 0.444 155 A N 1.326 124.105 122.820 -0.069 0.000 1.855 155 A HA 0.034 4.354 4.320 0.000 0.000 0.215 155 A C 2.249 179.802 177.584 -0.051 0.000 1.191 155 A CA 1.251 53.257 52.037 -0.052 0.000 0.613 155 A CB -0.888 18.084 19.000 -0.046 0.000 0.829 155 A HN 0.392 nan 8.150 nan 0.000 0.442 156 L N 0.026 121.223 121.223 -0.043 0.000 2.012 156 L HA -0.183 4.157 4.340 0.000 0.000 0.210 156 L C 2.403 179.240 176.870 -0.055 0.000 1.073 156 L CA 2.718 57.547 54.840 -0.019 0.000 0.748 156 L CB -0.719 41.377 42.059 0.061 0.000 0.891 156 L HN 0.426 nan 8.230 nan 0.000 0.431 157 R N 0.340 120.781 120.500 -0.100 0.000 2.081 157 R HA -0.073 4.268 4.340 0.000 0.000 0.235 157 R C 2.110 178.360 176.300 -0.082 0.000 1.131 157 R CA 1.895 57.925 56.100 -0.117 0.000 0.960 157 R CB -1.167 29.029 30.300 -0.174 0.000 0.856 157 R HN 0.487 nan 8.270 nan 0.000 0.436 158 A N 0.396 123.173 122.820 -0.072 0.000 1.933 158 A HA -0.163 4.158 4.320 0.000 0.000 0.218 158 A C 1.921 179.478 177.584 -0.044 0.000 1.175 158 A CA 1.814 53.819 52.037 -0.054 0.000 0.628 158 A CB -0.741 18.231 19.000 -0.047 0.000 0.814 158 A HN 0.662 nan 8.150 nan 0.000 0.444 159 N N -0.556 118.119 118.700 -0.042 0.000 2.244 159 N HA -0.021 4.719 4.740 0.000 0.000 0.183 159 N C 0.382 175.872 175.510 -0.034 0.000 1.016 159 N CA 1.261 54.290 53.050 -0.035 0.000 0.866 159 N CB -0.131 38.336 38.487 -0.032 0.000 0.980 159 N HN 0.673 nan 8.380 nan 0.000 0.430 160 M N -1.250 118.327 119.600 -0.039 0.000 1.962 160 M HA 0.386 4.866 4.480 0.000 0.000 0.227 160 M C -2.610 173.663 176.300 -0.045 0.000 0.890 160 M CA -1.592 53.686 55.300 -0.036 0.000 0.843 160 M CB 1.959 34.541 32.600 -0.030 0.000 1.894 160 M HN -0.248 nan 8.290 nan 0.000 0.359 161 P HA -0.037 nan 4.420 nan 0.000 0.229 161 P C -0.067 177.207 177.300 -0.043 0.000 1.160 161 P CA 1.100 64.171 63.100 -0.048 0.000 0.777 161 P CB 0.295 31.970 31.700 -0.041 0.000 0.814 162 D N -1.056 119.325 120.400 -0.032 0.000 2.398 162 D HA 0.092 4.732 4.640 0.000 0.000 0.210 162 D C 0.663 176.952 176.300 -0.019 0.000 1.094 162 D CA 0.374 54.360 54.000 -0.024 0.000 0.839 162 D CB 0.454 41.244 40.800 -0.016 0.000 0.963 162 D HN 0.132 nan 8.370 nan 0.000 0.506 163 K N 0.493 120.880 120.400 -0.023 0.000 2.139 163 K HA 0.469 4.789 4.320 0.000 0.000 0.243 163 K C 0.422 177.012 176.600 -0.017 0.000 0.983 163 K CA -0.757 55.523 56.287 -0.011 0.000 0.890 163 K CB 1.870 34.364 32.500 -0.010 0.000 1.090 163 K HN -0.087 nan 8.250 nan 0.000 0.445 164 I N 2.152 122.728 120.570 0.011 0.000 2.395 164 I HA 0.262 4.432 4.170 0.000 0.000 0.289 164 I C 0.163 176.296 176.117 0.027 0.000 1.023 164 I CA -0.306 61.008 61.300 0.023 0.000 1.350 164 I CB 0.459 38.530 38.000 0.118 0.000 1.409 164 I HN 0.222 nan 8.210 nan 0.000 0.507 165 I N 5.761 126.341 120.570 0.017 0.000 2.439 165 I HA 0.255 4.425 4.170 0.000 0.000 0.285 165 I C -0.204 176.044 176.117 0.220 0.000 1.021 165 I CA -0.146 61.187 61.300 0.056 0.000 1.091 165 I CB 1.834 39.792 38.000 -0.069 0.000 1.242 165 I HN 0.625 nan 8.210 nan 0.000 0.439 166 S N 6.513 122.378 115.700 0.275 0.000 2.638 166 S HA 0.865 5.335 4.470 0.000 0.000 0.302 166 S C -1.022 173.681 174.600 0.171 0.000 1.096 166 S CA -0.819 57.477 58.200 0.159 0.000 0.953 166 S CB 2.708 65.874 63.200 -0.058 0.000 1.107 166 S HN 0.447 nan 8.310 nan 0.000 0.503 167 L N 1.032 122.086 121.223 -0.280 0.000 2.408 167 L HA 0.593 4.933 4.340 0.000 0.000 0.268 167 L C -1.988 174.719 176.870 -0.271 0.000 0.986 167 L CA -0.637 54.087 54.840 -0.193 0.000 0.820 167 L CB 1.660 43.347 42.059 -0.620 0.000 1.303 167 L HN 0.835 nan 8.230 nan 0.000 0.411 168 Y N 3.352 123.695 120.300 0.072 0.000 2.404 168 Y HA 0.268 4.818 4.550 0.000 0.000 0.344 168 Y C 0.649 176.525 175.900 -0.040 0.000 0.995 168 Y CA -0.029 58.161 58.100 0.149 0.000 1.201 168 Y CB 0.604 39.181 38.460 0.194 0.000 1.151 168 Y HN 0.721 nan 8.280 nan 0.000 0.517 169 N N 5.774 124.534 118.700 0.100 0.000 2.670 169 N HA 0.172 4.912 4.740 0.000 0.000 0.296 169 N C -1.195 174.299 175.510 -0.027 0.000 1.216 169 N CA 0.409 53.449 53.050 -0.016 0.000 1.123 169 N CB -0.586 37.864 38.487 -0.061 0.000 1.459 169 N HN 0.664 nan 8.380 nan 0.000 0.509 170 I N 0.189 120.745 120.570 -0.024 0.000 2.882 170 I HA 0.559 4.729 4.170 0.000 0.000 0.298 170 I C -0.332 175.764 176.117 -0.035 0.000 1.462 170 I CA -0.045 61.221 61.300 -0.058 0.000 1.000 170 I CB 1.378 39.265 38.000 -0.188 0.000 1.340 170 I HN 0.487 nan 8.210 nan 0.000 0.462 171 G N 5.209 114.000 108.800 -0.016 0.000 2.746 171 G HA2 -0.119 3.841 3.960 0.000 0.000 0.685 171 G HA3 -0.119 3.841 3.960 0.000 0.000 0.685 171 G C -2.723 172.150 174.900 -0.046 0.000 1.350 171 G CA -0.347 44.751 45.100 -0.003 0.000 0.837 171 G HN 0.514 nan 8.290 nan 0.000 0.564 172 P HA -0.028 nan 4.420 nan 0.000 0.219 172 P C 2.163 179.351 177.300 -0.187 0.000 1.146 172 P CA 2.720 65.725 63.100 -0.158 0.000 0.808 172 P CB 0.034 31.528 31.700 -0.343 0.000 0.779 173 A N 0.040 122.710 122.820 -0.251 0.000 1.898 173 A HA -0.040 4.280 4.320 0.000 0.000 0.216 173 A C 2.310 179.652 177.584 -0.403 0.000 1.181 173 A CA 1.735 53.459 52.037 -0.522 0.000 0.620 173 A CB -1.531 16.811 19.000 -1.097 0.000 0.819 173 A HN 0.182 nan 8.150 nan 0.000 0.442 174 A N 0.382 123.047 122.820 -0.258 0.000 1.978 174 A HA -0.099 4.221 4.320 0.000 0.000 0.220 174 A C 2.141 179.719 177.584 -0.010 0.000 1.170 174 A CA 2.083 54.065 52.037 -0.093 0.000 0.636 174 A CB -0.786 18.166 19.000 -0.080 0.000 0.810 174 A HN 0.847 nan 8.150 nan 0.000 0.448 175 S N -1.218 114.466 115.700 -0.026 0.000 2.634 175 S HA 0.264 4.734 4.470 0.000 0.000 0.221 175 S C 0.634 175.252 174.600 0.030 0.000 0.952 175 S CA -0.291 57.910 58.200 0.001 0.000 0.930 175 S CB 0.018 63.207 63.200 -0.018 0.000 0.780 175 S HN 0.528 nan 8.310 nan 0.000 0.498 176 R N 1.010 121.556 120.500 0.076 0.000 2.835 176 R HA 0.419 4.759 4.340 0.000 0.000 0.290 176 R C -0.041 176.399 176.300 0.232 0.000 1.410 176 R CA -0.082 56.089 56.100 0.117 0.000 1.590 176 R CB 0.156 30.493 30.300 0.062 0.000 1.288 176 R HN 0.303 nan 8.270 nan 0.000 0.637 177 L N -0.942 120.395 121.223 0.189 0.000 2.567 177 L HA 0.241 4.581 4.340 0.000 0.000 0.225 177 L C 0.589 177.524 176.870 0.107 0.000 1.119 177 L CA 0.435 55.381 54.840 0.177 0.000 0.871 177 L CB 0.503 42.663 42.059 0.170 0.000 1.036 177 L HN 0.085 nan 8.230 nan 0.000 0.459 178 S N -0.663 115.100 115.700 0.105 0.000 2.502 178 S HA 0.638 5.108 4.470 0.000 0.000 0.304 178 S C -1.610 173.087 174.600 0.161 0.000 1.097 178 S CA -0.315 57.941 58.200 0.093 0.000 1.045 178 S CB 1.437 64.674 63.200 0.062 0.000 1.019 178 S HN 0.141 nan 8.310 nan 0.000 0.481 179 Y N 1.079 121.364 120.300 -0.025 0.000 2.521 179 Y HA 0.425 4.975 4.550 0.000 0.000 0.326 179 Y C 0.245 176.132 175.900 -0.021 0.000 1.176 179 Y CA 0.058 58.138 58.100 -0.035 0.000 1.079 179 Y CB 0.915 39.327 38.460 -0.080 0.000 1.341 179 Y HN 0.890 nan 8.280 nan 0.000 0.456 180 G N 2.899 111.194 108.800 -0.841 0.000 2.356 180 G HA2 0.107 4.067 3.960 0.000 0.000 0.296 180 G HA3 0.107 4.067 3.960 0.000 0.000 0.296 180 G C 1.188 175.967 174.900 -0.201 0.000 1.022 180 G CA 1.661 46.445 45.100 -0.527 0.000 0.961 180 G HN 2.284 nan 8.290 nan 0.000 0.510 181 G N -2.491 106.209 108.800 -0.167 0.000 3.206 181 G HA2 -0.162 3.799 3.960 0.000 0.000 0.217 181 G HA3 -0.162 3.799 3.960 0.000 0.000 0.217 181 G C 0.764 175.640 174.900 -0.039 0.000 1.350 181 G CA 0.399 45.451 45.100 -0.081 0.000 0.836 181 G HN 1.737 nan 8.290 nan 0.000 0.548 182 V N 2.905 122.807 119.914 -0.021 0.000 2.557 182 V HA 0.369 4.490 4.120 0.000 0.000 0.301 182 V C 0.291 176.393 176.094 0.014 0.000 1.026 182 V CA 0.550 62.850 62.300 -0.000 0.000 1.137 182 V CB 1.435 33.265 31.823 0.012 0.000 0.917 182 V HN 0.514 nan 8.190 nan 0.000 0.484 183 D N 3.812 124.218 120.400 0.010 0.000 2.303 183 D HA 0.288 4.928 4.640 0.000 0.000 0.236 183 D C 0.594 176.902 176.300 0.014 0.000 1.068 183 D CA -0.441 53.574 54.000 0.025 0.000 0.830 183 D CB 2.208 43.024 40.800 0.026 0.000 1.109 183 D HN 0.417 nan 8.370 nan 0.000 0.496 184 V N 1.485 121.411 119.914 0.021 0.000 3.649 184 V HA 0.034 4.154 4.120 0.000 0.000 0.275 184 V C 1.766 177.905 176.094 0.075 0.000 1.281 184 V CA 0.233 62.520 62.300 -0.022 0.000 1.143 184 V CB -0.120 31.633 31.823 -0.116 0.000 0.892 184 V HN 0.354 nan 8.190 nan 0.000 0.441 185 S N 2.740 118.524 115.700 0.140 0.000 2.380 185 S HA -0.264 4.206 4.470 0.000 0.000 0.229 185 S C 1.656 176.356 174.600 0.166 0.000 1.043 185 S CA 2.244 60.566 58.200 0.203 0.000 1.038 185 S CB -0.563 62.700 63.200 0.106 0.000 0.872 185 S HN 0.976 nan 8.310 nan 0.000 0.456 186 D N 0.690 121.126 120.400 0.059 0.000 2.363 186 D HA -0.049 4.591 4.640 0.000 0.000 0.226 186 D C 1.036 177.308 176.300 -0.048 0.000 1.020 186 D CA 0.464 54.471 54.000 0.011 0.000 0.892 186 D CB -0.102 40.695 40.800 -0.005 0.000 0.900 186 D HN 0.396 nan 8.370 nan 0.000 0.531 187 K N -0.313 120.017 120.400 -0.117 0.000 2.379 187 K HA 0.120 4.440 4.320 0.000 0.000 0.194 187 K C 0.128 176.502 176.600 -0.378 0.000 1.031 187 K CA -0.016 56.113 56.287 -0.265 0.000 1.037 187 K CB 0.324 32.601 32.500 -0.372 0.000 0.824 187 K HN 0.067 nan 8.250 nan 0.000 0.516 188 F N 0.988 120.888 119.950 -0.082 0.000 2.385 188 F HA 0.078 4.605 4.527 0.000 0.000 0.336 188 F C 0.929 176.632 175.800 -0.161 0.000 1.100 188 F CA -0.398 57.544 58.000 -0.096 0.000 1.116 188 F CB 1.426 40.378 39.000 -0.080 0.000 1.166 188 F HN -0.084 nan 8.300 nan 0.000 0.511 189 D N 0.547 120.910 120.400 -0.062 0.000 2.277 189 D HA 0.044 4.684 4.640 0.000 0.000 0.209 189 D C -0.844 175.111 176.300 -0.576 0.000 0.970 189 D CA 1.082 54.862 54.000 -0.366 0.000 0.874 189 D CB 0.286 40.774 40.800 -0.521 0.000 0.982 189 D HN 0.373 nan 8.370 nan 0.000 0.504 190 Y N -0.962 119.290 120.300 -0.080 0.000 2.655 190 Y HA 0.670 5.220 4.550 0.000 0.000 0.336 190 Y C -1.012 174.554 175.900 -0.556 0.000 1.154 190 Y CA -1.643 56.267 58.100 -0.317 0.000 1.055 190 Y CB 2.138 40.258 38.460 -0.567 0.000 1.295 190 Y HN -0.242 nan 8.280 nan 0.000 0.465 191 A N 1.015 123.552 122.820 -0.472 0.000 2.513 191 A HA 0.733 5.053 4.320 0.000 0.000 0.296 191 A C -2.431 174.873 177.584 -0.466 0.000 1.052 191 A CA -0.737 50.926 52.037 -0.623 0.000 0.714 191 A CB 0.589 19.376 19.000 -0.354 0.000 1.279 191 A HN 0.718 nan 8.150 nan 0.000 0.397 192 W N 0.858 122.056 121.300 -0.171 0.000 3.033 192 W HA 0.687 5.347 4.660 0.000 0.000 0.336 192 W C -0.380 176.000 176.519 -0.232 0.000 1.173 192 W CA -1.565 55.637 57.345 -0.239 0.000 1.185 192 W CB 0.606 29.881 29.460 -0.309 0.000 1.425 192 W HN 0.686 nan 8.180 nan 0.000 0.536 193 N N 3.152 121.850 118.700 -0.002 0.000 2.454 193 N HA 0.140 4.880 4.740 0.000 0.000 0.260 193 N C -1.287 174.169 175.510 -0.089 0.000 1.218 193 N CA -1.506 51.492 53.050 -0.087 0.000 0.904 193 N CB 1.143 39.529 38.487 -0.169 0.000 1.065 193 N HN 0.296 nan 8.380 nan 0.000 0.462 194 P HA 0.029 nan 4.420 nan 0.000 0.257 194 P C -0.665 175.963 177.300 -1.119 0.000 1.241 194 P CA 0.463 63.221 63.100 -0.570 0.000 0.816 194 P CB 0.018 31.254 31.700 -0.773 0.000 1.150 195 Y N 0.381 120.401 120.300 -0.467 0.000 2.650 195 Y HA 0.237 4.787 4.550 0.000 0.000 0.343 195 Y C 0.697 176.357 175.900 -0.400 0.000 1.078 195 Y CA -1.241 56.590 58.100 -0.448 0.000 1.356 195 Y CB -0.625 37.702 38.460 -0.222 0.000 1.204 195 Y HN -0.136 nan 8.280 nan 0.000 0.508 196 Y N 1.149 121.448 120.300 -0.002 0.000 2.810 196 Y HA 0.138 4.688 4.550 0.000 0.000 0.332 196 Y C 1.503 177.418 175.900 0.026 0.000 1.243 196 Y CA 0.780 58.864 58.100 -0.027 0.000 1.537 196 Y CB 0.299 38.718 38.460 -0.067 0.000 1.265 196 Y HN 0.915 nan 8.280 nan 0.000 0.572 197 G N 1.534 110.435 108.800 0.169 0.000 2.136 197 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 197 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 197 G C -0.011 174.959 174.900 0.117 0.000 0.989 197 G CA 0.238 45.417 45.100 0.132 0.000 0.682 197 G HN 1.030 nan 8.290 nan 0.000 0.522 198 T N -3.502 111.121 114.554 0.114 0.000 2.887 198 T HA 0.645 4.995 4.350 0.000 0.000 0.292 198 T C -0.777 174.034 174.700 0.185 0.000 1.087 198 T CA -0.594 61.585 62.100 0.133 0.000 1.009 198 T CB 2.633 71.557 68.868 0.093 0.000 1.203 198 T HN 1.038 nan 8.240 nan 0.000 0.518 199 W N 2.477 123.781 121.300 0.007 0.000 2.411 199 W HA 0.576 5.236 4.660 0.000 0.000 0.317 199 W C -1.515 174.995 176.519 -0.015 0.000 1.030 199 W CA -0.698 56.642 57.345 -0.009 0.000 1.239 199 W CB 1.241 30.699 29.460 -0.002 0.000 1.304 199 W HN 1.010 nan 8.180 nan 0.000 0.437 200 Q N 5.653 125.219 119.800 -0.390 0.000 2.295 200 Q HA 0.269 4.609 4.340 0.000 0.000 0.259 200 Q C -1.656 174.059 176.000 -0.475 0.000 0.966 200 Q CA -0.370 55.266 55.803 -0.279 0.000 0.763 200 Q CB 2.219 30.922 28.738 -0.058 0.000 1.283 200 Q HN 0.282 nan 8.270 nan 0.000 0.445 201 V N 5.745 125.387 119.914 -0.454 0.000 2.521 201 V HA 0.212 4.332 4.120 0.000 0.000 0.286 201 V C -1.981 173.987 176.094 -0.209 0.000 1.034 201 V CA -0.894 61.152 62.300 -0.423 0.000 1.045 201 V CB 0.468 32.157 31.823 -0.222 0.000 0.974 201 V HN 0.739 nan 8.190 nan 0.000 0.480 202 P HA 0.206 nan 4.420 nan 0.000 0.271 202 P C 0.971 178.238 177.300 -0.055 0.000 1.216 202 P CA -0.043 62.990 63.100 -0.112 0.000 0.776 202 P CB 0.949 32.573 31.700 -0.127 0.000 0.881 203 G N 2.884 111.663 108.800 -0.036 0.000 2.464 203 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 203 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 203 G C 0.679 175.577 174.900 -0.004 0.000 1.138 203 G CA -0.126 44.968 45.100 -0.009 0.000 0.793 203 G HN 0.556 nan 8.290 nan 0.000 0.539 204 I N 1.786 122.339 120.570 -0.028 0.000 2.989 204 I HA 0.093 4.263 4.170 0.000 0.000 0.311 204 I C 1.059 177.181 176.117 0.009 0.000 1.221 204 I CA -0.323 60.963 61.300 -0.023 0.000 1.449 204 I CB 0.692 38.640 38.000 -0.087 0.000 1.325 204 I HN 0.141 nan 8.210 nan 0.000 0.557 205 A N 8.851 131.688 122.820 0.028 0.000 3.030 205 A HA 0.362 4.682 4.320 0.000 0.000 0.273 205 A C -0.218 177.390 177.584 0.041 0.000 1.841 205 A CA -0.017 52.042 52.037 0.037 0.000 1.479 205 A CB -0.801 18.221 19.000 0.037 0.000 1.048 205 A HN 0.662 nan 8.150 nan 0.000 0.612 206 L N 2.116 123.365 121.223 0.043 0.000 2.354 206 L HA 0.468 4.808 4.340 0.000 0.000 0.269 206 L C -2.094 174.813 176.870 0.062 0.000 1.005 206 L CA -2.402 52.466 54.840 0.046 0.000 0.819 206 L CB 2.486 44.569 42.059 0.040 0.000 1.311 206 L HN 0.289 nan 8.230 nan 0.000 0.423 207 P HA 0.070 nan 4.420 nan 0.000 0.269 207 P C -0.022 177.328 177.300 0.083 0.000 1.215 207 P CA -0.242 62.888 63.100 0.050 0.000 0.780 207 P CB 0.782 32.502 31.700 0.034 0.000 0.898 208 K N 1.655 122.076 120.400 0.036 0.000 2.127 208 K HA -0.210 4.110 4.320 0.000 0.000 0.208 208 K C 1.896 178.570 176.600 0.123 0.000 1.047 208 K CA 2.020 58.302 56.287 -0.008 0.000 0.927 208 K CB -0.592 31.648 32.500 -0.434 0.000 0.716 208 K HN 0.506 nan 8.250 nan 0.000 0.450 209 A N 0.988 123.860 122.820 0.086 0.000 2.125 209 A HA -0.172 4.148 4.320 0.000 0.000 0.219 209 A C 1.520 179.236 177.584 0.220 0.000 1.156 209 A CA 1.208 53.330 52.037 0.140 0.000 0.671 209 A CB -0.123 18.936 19.000 0.099 0.000 0.794 209 A HN 0.368 nan 8.150 nan 0.000 0.459 210 Q N -0.970 118.957 119.800 0.213 0.000 2.194 210 Q HA 0.405 4.745 4.340 0.000 0.000 0.214 210 Q C -0.718 175.448 176.000 0.277 0.000 0.838 210 Q CA -0.168 55.797 55.803 0.269 0.000 0.972 210 Q CB 0.619 29.423 28.738 0.110 0.000 1.131 210 Q HN 0.519 nan 8.270 nan 0.000 0.498 211 L N 0.059 121.443 121.223 0.267 0.000 2.334 211 L HA 0.490 4.831 4.340 0.000 0.000 0.273 211 L C -0.151 176.813 176.870 0.157 0.000 1.013 211 L CA -0.782 54.170 54.840 0.187 0.000 0.816 211 L CB 2.082 44.261 42.059 0.200 0.000 1.278 211 L HN -0.161 nan 8.230 nan 0.000 0.431 212 S N 2.317 118.032 115.700 0.025 0.000 2.542 212 S HA 0.418 4.888 4.470 0.000 0.000 0.245 212 S C -2.108 172.308 174.600 -0.308 0.000 1.325 212 S CA -1.312 56.862 58.200 -0.043 0.000 1.176 212 S CB 0.954 64.228 63.200 0.123 0.000 1.045 212 S HN 0.328 nan 8.310 nan 0.000 0.481 213 P HA 0.159 nan 4.420 nan 0.000 0.229 213 P C -0.005 176.797 177.300 -0.829 0.000 1.160 213 P CA 0.391 62.810 63.100 -1.136 0.000 0.777 213 P CB 0.171 30.462 31.700 -2.348 0.000 0.814 214 A N 0.021 122.571 122.820 -0.449 0.000 2.309 214 A HA 0.681 5.001 4.320 0.000 0.000 0.298 214 A C -0.128 177.340 177.584 -0.193 0.000 1.165 214 A CA -0.271 51.729 52.037 -0.062 0.000 0.821 214 A CB 0.400 19.577 19.000 0.295 0.000 1.102 214 A HN 0.133 nan 8.150 nan 0.000 0.500 215 A N 1.657 124.400 122.820 -0.128 0.000 2.398 215 A HA 0.730 5.050 4.320 0.000 0.000 0.301 215 A C -0.480 177.107 177.584 0.006 0.000 1.041 215 A CA -0.027 51.932 52.037 -0.131 0.000 0.711 215 A CB 1.246 20.144 19.000 -0.170 0.000 1.240 215 A HN 2.293 nan 8.150 nan 0.000 0.420 216 V N -0.503 119.423 119.914 0.019 0.000 3.114 216 V HA 0.831 4.951 4.120 0.000 0.000 0.308 216 V C -0.698 175.420 176.094 0.039 0.000 1.168 216 V CA -0.708 61.639 62.300 0.079 0.000 1.015 216 V CB 1.838 33.667 31.823 0.011 0.000 1.050 216 V HN 0.996 nan 8.190 nan 0.000 0.433 217 E N 3.095 123.287 120.200 -0.013 0.000 2.114 217 E HA 0.431 4.781 4.350 0.000 0.000 0.266 217 E C -0.742 175.825 176.600 -0.054 0.000 0.896 217 E CA -0.914 55.401 56.400 -0.141 0.000 0.750 217 E CB 1.380 30.945 29.700 -0.224 0.000 1.121 217 E HN 0.737 nan 8.360 nan 0.000 0.413 218 I N 4.417 124.954 120.570 -0.054 0.000 2.742 218 I HA 0.017 4.187 4.170 0.000 0.000 0.287 218 I C 1.499 177.605 176.117 -0.018 0.000 1.186 218 I CA 1.664 62.967 61.300 0.006 0.000 1.417 218 I CB -0.039 37.975 38.000 0.023 0.000 1.377 218 I HN 1.041 nan 8.210 nan 0.000 0.556 219 G N 5.703 114.512 108.800 0.015 0.000 2.217 219 G HA2 -0.311 3.649 3.960 0.000 0.000 0.246 219 G HA3 -0.311 3.649 3.960 0.000 0.000 0.246 219 G C 1.205 176.109 174.900 0.006 0.000 0.990 219 G CA 0.536 45.641 45.100 0.008 0.000 0.627 219 G HN 0.563 nan 8.290 nan 0.000 0.522 220 R N 0.434 120.936 120.500 0.004 0.000 2.125 220 R HA 0.310 4.650 4.340 0.000 0.000 0.195 220 R C 1.221 177.541 176.300 0.035 0.000 1.138 220 R CA 1.483 57.590 56.100 0.012 0.000 1.123 220 R CB -0.609 29.691 30.300 -0.001 0.000 1.049 220 R HN 0.255 nan 8.270 nan 0.000 0.503 221 T N 1.821 116.402 114.554 0.046 0.000 2.940 221 T HA 0.123 4.473 4.350 0.000 0.000 0.309 221 T C 0.015 174.756 174.700 0.068 0.000 1.056 221 T CA 0.466 62.608 62.100 0.070 0.000 1.137 221 T CB 0.632 69.555 68.868 0.091 0.000 0.976 221 T HN 0.472 nan 8.240 nan 0.000 0.547 222 S N 3.296 119.036 115.700 0.066 0.000 2.562 222 S HA 0.158 4.628 4.470 0.000 0.000 0.281 222 S C 1.232 175.874 174.600 0.071 0.000 1.333 222 S CA -0.777 57.458 58.200 0.058 0.000 1.052 222 S CB 0.735 63.965 63.200 0.049 0.000 0.884 222 S HN 0.680 nan 8.310 nan 0.000 0.506 223 R N 1.361 121.899 120.500 0.064 0.000 2.193 223 R HA -0.087 4.254 4.340 0.000 0.000 0.229 223 R C 2.463 178.803 176.300 0.066 0.000 1.110 223 R CA 1.198 57.340 56.100 0.072 0.000 0.988 223 R CB -0.519 29.812 30.300 0.053 0.000 0.871 223 R HN 0.768 nan 8.270 nan 0.000 0.458 224 S N -0.380 115.352 115.700 0.053 0.000 2.368 224 S HA -0.113 4.358 4.470 0.000 0.000 0.224 224 S C 1.709 176.343 174.600 0.058 0.000 1.029 224 S CA 1.679 59.905 58.200 0.044 0.000 0.988 224 S CB -0.016 63.204 63.200 0.034 0.000 0.838 224 S HN 0.310 nan 8.310 nan 0.000 0.462 225 T N 1.462 116.059 114.554 0.072 0.000 2.857 225 T HA 0.018 4.369 4.350 0.000 0.000 0.266 225 T C 1.847 176.626 174.700 0.132 0.000 1.048 225 T CA 1.159 63.314 62.100 0.091 0.000 1.139 225 T CB -0.358 68.564 68.868 0.091 0.000 0.874 225 T HN 0.234 nan 8.240 nan 0.000 0.455 226 V N 1.957 121.960 119.914 0.148 0.000 2.255 226 V HA -0.214 3.906 4.120 0.000 0.000 0.247 226 V C 2.933 179.145 176.094 0.196 0.000 1.051 226 V CA 1.915 64.348 62.300 0.222 0.000 1.018 226 V CB -1.243 30.719 31.823 0.231 0.000 0.641 226 V HN 0.533 nan 8.190 nan 0.000 0.445 227 A N -0.776 122.114 122.820 0.117 0.000 1.902 227 A HA -0.290 4.030 4.320 0.000 0.000 0.217 227 A C 2.182 179.792 177.584 0.043 0.000 1.181 227 A CA 2.046 54.118 52.037 0.059 0.000 0.623 227 A CB -0.690 18.328 19.000 0.030 0.000 0.818 227 A HN 0.577 nan 8.150 nan 0.000 0.443 228 D N -0.119 120.314 120.400 0.054 0.000 2.084 228 D HA -0.122 4.519 4.640 0.000 0.000 0.194 228 D C 1.983 178.312 176.300 0.047 0.000 0.990 228 D CA 1.369 55.387 54.000 0.030 0.000 0.826 228 D CB -0.120 40.697 40.800 0.027 0.000 0.971 228 D HN 0.427 nan 8.370 nan 0.000 0.453 229 L N 0.595 121.902 121.223 0.140 0.000 2.131 229 L HA -0.172 4.168 4.340 0.000 0.000 0.210 229 L C 2.611 179.666 176.870 0.308 0.000 1.092 229 L CA 1.069 56.069 54.840 0.267 0.000 0.759 229 L CB -0.264 42.022 42.059 0.379 0.000 0.903 229 L HN -0.002 nan 8.230 nan 0.000 0.435 230 A N -0.074 122.840 122.820 0.157 0.000 1.930 230 A HA -0.186 4.135 4.320 0.000 0.000 0.215 230 A C 2.418 179.959 177.584 -0.071 0.000 1.176 230 A CA 1.301 53.252 52.037 -0.145 0.000 0.632 230 A CB -0.432 18.330 19.000 -0.396 0.000 0.819 230 A HN 0.342 nan 8.150 nan 0.000 0.445 231 R N -0.409 120.067 120.500 -0.039 0.000 2.075 231 R HA -0.093 4.247 4.340 0.000 0.000 0.232 231 R C 2.360 178.635 176.300 -0.041 0.000 1.126 231 R CA 1.577 57.649 56.100 -0.046 0.000 0.963 231 R CB -0.288 29.985 30.300 -0.044 0.000 0.858 231 R HN 0.480 nan 8.270 nan 0.000 0.435 232 R N -0.313 120.144 120.500 -0.072 0.000 2.120 232 R HA -0.082 4.258 4.340 0.000 0.000 0.234 232 R C 1.713 177.968 176.300 -0.075 0.000 1.123 232 R CA 1.972 57.941 56.100 -0.218 0.000 0.975 232 R CB -0.176 29.822 30.300 -0.503 0.000 0.866 232 R HN 0.252 nan 8.270 nan 0.000 0.446 233 T N 0.017 114.696 114.554 0.209 0.000 2.720 233 T HA -0.108 4.242 4.350 0.000 0.000 0.268 233 T C 1.721 176.608 174.700 0.311 0.000 1.037 233 T CA 1.532 63.916 62.100 0.474 0.000 1.144 233 T CB -0.056 69.058 68.868 0.411 0.000 0.864 233 T HN 0.054 nan 8.240 nan 0.000 0.444 234 V N 1.568 121.564 119.914 0.137 0.000 2.488 234 V HA -0.088 4.032 4.120 0.000 0.000 0.246 234 V C 2.319 178.453 176.094 0.068 0.000 1.046 234 V CA 1.364 63.714 62.300 0.083 0.000 1.053 234 V CB -0.524 31.309 31.823 0.016 0.000 0.679 234 V HN 0.340 nan 8.190 nan 0.000 0.458 235 D N 0.401 120.824 120.400 0.037 0.000 2.104 235 D HA -0.140 4.501 4.640 0.000 0.000 0.194 235 D C 2.049 178.375 176.300 0.043 0.000 0.994 235 D CA 1.183 55.190 54.000 0.011 0.000 0.830 235 D CB -0.161 40.613 40.800 -0.043 0.000 0.959 235 D HN 0.375 nan 8.370 nan 0.000 0.452 236 E N -0.337 119.931 120.200 0.113 0.000 2.502 236 E HA 0.153 4.503 4.350 0.000 0.000 0.194 236 E C 1.187 177.833 176.600 0.076 0.000 1.062 236 E CA 0.429 56.945 56.400 0.193 0.000 0.867 236 E CB -0.044 29.942 29.700 0.476 0.000 0.888 236 E HN 0.315 nan 8.360 nan 0.000 0.510 237 G N 1.219 110.057 108.800 0.063 0.000 2.198 237 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 237 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 237 G C -0.341 174.477 174.900 -0.135 0.000 1.042 237 G CA 0.147 45.223 45.100 -0.039 0.000 0.791 237 G HN 0.224 nan 8.290 nan 0.000 0.502 238 Y N -0.757 119.656 120.300 0.189 0.000 2.320 238 Y HA 0.509 5.059 4.550 0.000 0.000 0.324 238 Y C 1.554 177.556 175.900 0.171 0.000 1.190 238 Y CA 0.432 58.645 58.100 0.190 0.000 1.215 238 Y CB 1.956 40.561 38.460 0.241 0.000 1.221 238 Y HN 0.081 nan 8.280 nan 0.000 0.486 239 G N 1.057 110.047 108.800 0.316 0.000 3.277 239 G HA2 0.360 4.320 3.960 0.000 0.000 0.243 239 G HA3 0.360 4.320 3.960 0.000 0.000 0.243 239 G C -0.757 174.306 174.900 0.271 0.000 1.107 239 G CA 0.061 45.315 45.100 0.256 0.000 0.771 239 G HN 0.351 nan 8.290 nan 0.000 0.544 240 V N -0.072 120.014 119.914 0.287 0.000 2.876 240 V HA 0.549 4.669 4.120 0.000 0.000 0.312 240 V C -1.604 174.641 176.094 0.252 0.000 1.085 240 V CA -1.089 61.354 62.300 0.238 0.000 0.945 240 V CB 2.175 34.136 31.823 0.230 0.000 1.017 240 V HN 0.180 nan 8.190 nan 0.000 0.428 241 Y N 4.433 124.751 120.300 0.031 0.000 2.373 241 Y HA 0.527 5.077 4.550 0.000 0.000 0.327 241 Y C -0.811 175.007 175.900 -0.137 0.000 1.036 241 Y CA -0.756 57.317 58.100 -0.044 0.000 1.265 241 Y CB 1.273 39.682 38.460 -0.085 0.000 1.108 241 Y HN 0.584 nan 8.280 nan 0.000 0.471 242 L N 6.076 127.004 121.223 -0.492 0.000 2.367 242 L HA 0.506 4.846 4.340 0.000 0.000 0.275 242 L C -0.744 175.799 176.870 -0.545 0.000 1.129 242 L CA 0.723 55.255 54.840 -0.514 0.000 0.839 242 L CB 1.036 42.804 42.059 -0.486 0.000 1.133 242 L HN 0.747 nan 8.230 nan 0.000 0.453 243 T N 5.297 119.654 114.554 -0.329 0.000 2.876 243 T HA 0.445 4.796 4.350 0.000 0.000 0.289 243 T C -1.548 173.126 174.700 -0.044 0.000 1.014 243 T CA -0.238 61.743 62.100 -0.198 0.000 0.986 243 T CB 1.394 70.203 68.868 -0.099 0.000 1.021 243 T HN 0.503 nan 8.240 nan 0.000 0.458 244 Y N 3.327 123.474 120.300 -0.254 0.000 2.442 244 Y HA 0.514 5.065 4.550 0.000 0.000 0.344 244 Y C 0.258 175.950 175.900 -0.347 0.000 0.976 244 Y CA -0.784 57.109 58.100 -0.344 0.000 1.040 244 Y CB 1.213 39.255 38.460 -0.697 0.000 1.228 244 Y HN 0.706 nan 8.280 nan 0.000 0.451 245 N N 3.287 121.367 118.700 -1.033 0.000 2.814 245 N HA -0.203 4.537 4.740 0.000 0.000 0.247 245 N C -1.694 173.581 175.510 -0.392 0.000 1.089 245 N CA 0.674 53.223 53.050 -0.835 0.000 0.682 245 N CB -1.206 36.748 38.487 -0.887 0.000 0.970 245 N HN 0.719 nan 8.380 nan 0.000 0.554 246 L N 1.277 122.312 121.223 -0.313 0.000 2.410 246 L HA 0.320 4.661 4.340 0.000 0.000 0.273 246 L C 0.817 177.602 176.870 -0.142 0.000 1.144 246 L CA 0.038 54.766 54.840 -0.188 0.000 0.863 246 L CB 0.472 42.381 42.059 -0.250 0.000 1.140 246 L HN 0.327 nan 8.230 nan 0.000 0.463 247 D N 2.829 123.188 120.400 -0.068 0.000 2.624 247 D HA 0.366 5.006 4.640 0.000 0.000 0.257 247 D C 0.762 177.073 176.300 0.019 0.000 1.167 247 D CA -0.023 53.951 54.000 -0.043 0.000 1.086 247 D CB 0.506 41.275 40.800 -0.052 0.000 1.210 247 D HN 0.469 nan 8.370 nan 0.000 0.631 248 G N -1.628 107.179 108.800 0.013 0.000 3.042 248 G HA2 0.356 4.316 3.960 0.000 0.000 0.212 248 G HA3 0.356 4.316 3.960 0.000 0.000 0.212 248 G C 0.746 175.670 174.900 0.039 0.000 1.166 248 G CA 0.123 45.238 45.100 0.026 0.000 0.767 248 G HN 0.604 nan 8.290 nan 0.000 0.546 249 G N -0.226 108.604 108.800 0.049 0.000 2.580 249 G HA2 0.353 4.313 3.960 0.000 0.000 0.278 249 G HA3 0.353 4.313 3.960 0.000 0.000 0.278 249 G C -0.820 174.139 174.900 0.099 0.000 1.212 249 G CA -0.423 44.709 45.100 0.054 0.000 0.939 249 G HN 0.045 nan 8.290 nan 0.000 0.513 250 D N -0.323 120.129 120.400 0.087 0.000 2.383 250 D HA 0.159 4.799 4.640 0.000 0.000 0.245 250 D C 0.850 177.243 176.300 0.155 0.000 1.263 250 D CA -0.385 53.688 54.000 0.122 0.000 0.936 250 D CB 0.399 41.243 40.800 0.073 0.000 1.053 250 D HN 0.050 nan 8.370 nan 0.000 0.507 251 R N 2.497 123.151 120.500 0.257 0.000 2.515 251 R HA 0.128 4.468 4.340 0.000 0.000 0.294 251 R C 1.360 177.740 176.300 0.134 0.000 1.021 251 R CA -0.098 56.098 56.100 0.160 0.000 1.081 251 R CB -0.755 29.603 30.300 0.098 0.000 1.263 251 R HN 0.338 nan 8.270 nan 0.000 0.557 252 T N 0.638 115.347 114.554 0.257 0.000 2.737 252 T HA -0.179 4.171 4.350 0.000 0.000 0.269 252 T C 1.843 176.572 174.700 0.049 0.000 1.040 252 T CA 1.797 64.027 62.100 0.216 0.000 1.142 252 T CB 0.076 69.056 68.868 0.187 0.000 0.861 252 T HN 0.365 nan 8.240 nan 0.000 0.456 253 A N 1.808 124.652 122.820 0.040 0.000 1.897 253 A HA -0.103 4.217 4.320 0.000 0.000 0.215 253 A C 2.144 179.726 177.584 -0.003 0.000 1.181 253 A CA 1.387 53.431 52.037 0.011 0.000 0.620 253 A CB -0.418 18.597 19.000 0.024 0.000 0.821 253 A HN 0.421 nan 8.150 nan 0.000 0.443 254 D N -0.058 120.351 120.400 0.016 0.000 2.117 254 D HA -0.094 4.547 4.640 0.000 0.000 0.198 254 D C 2.071 178.396 176.300 0.042 0.000 0.982 254 D CA 1.511 55.543 54.000 0.054 0.000 0.828 254 D CB -0.239 40.608 40.800 0.077 0.000 0.967 254 D HN 0.247 nan 8.370 nan 0.000 0.464 255 V N 1.323 121.172 119.914 -0.108 0.000 2.343 255 V HA -0.196 3.924 4.120 0.000 0.000 0.247 255 V C 2.556 178.238 176.094 -0.687 0.000 1.051 255 V CA 1.522 63.559 62.300 -0.439 0.000 1.036 255 V CB -0.479 31.002 31.823 -0.570 0.000 0.654 255 V HN 0.114 nan 8.190 nan 0.000 0.451 256 S N 0.273 115.770 115.700 -0.338 0.000 2.402 256 S HA -0.106 4.365 4.470 0.000 0.000 0.229 256 S C 2.218 176.684 174.600 -0.224 0.000 1.021 256 S CA 1.166 59.202 58.200 -0.273 0.000 0.974 256 S CB -0.457 62.666 63.200 -0.128 0.000 0.800 256 S HN 0.642 nan 8.310 nan 0.000 0.484 257 A N 1.381 124.125 122.820 -0.127 0.000 1.986 257 A HA -0.112 4.208 4.320 0.000 0.000 0.220 257 A C 1.895 179.473 177.584 -0.011 0.000 1.171 257 A CA 1.800 53.820 52.037 -0.030 0.000 0.640 257 A CB -0.722 18.307 19.000 0.050 0.000 0.811 257 A HN 0.706 nan 8.150 nan 0.000 0.451 258 F N -0.288 119.594 119.950 -0.115 0.000 2.383 258 F HA 0.077 4.604 4.527 0.000 0.000 0.287 258 F C 2.224 177.822 175.800 -0.336 0.000 1.069 258 F CA 1.362 59.212 58.000 -0.250 0.000 1.402 258 F CB -1.124 37.717 39.000 -0.265 0.000 1.116 258 F HN 0.108 nan 8.300 nan 0.000 0.549 259 T N -0.982 113.163 114.554 -0.683 0.000 2.833 259 T HA -0.186 4.164 4.350 0.000 0.000 0.269 259 T C 2.081 176.652 174.700 -0.216 0.000 1.054 259 T CA 1.447 63.304 62.100 -0.404 0.000 1.135 259 T CB -0.713 67.982 68.868 -0.289 0.000 0.869 259 T HN 0.454 nan 8.240 nan 0.000 0.466 260 R N 1.040 121.425 120.500 -0.191 0.000 2.091 260 R HA -0.122 4.218 4.340 0.000 0.000 0.238 260 R C 2.364 178.599 176.300 -0.108 0.000 1.136 260 R CA 1.648 57.682 56.100 -0.110 0.000 0.959 260 R CB -0.085 30.159 30.300 -0.094 0.000 0.856 260 R HN 0.426 nan 8.270 nan 0.000 0.437 261 E N 0.508 120.619 120.200 -0.147 0.000 2.051 261 E HA -0.111 4.239 4.350 0.000 0.000 0.189 261 E C 2.185 178.665 176.600 -0.200 0.000 0.979 261 E CA 0.826 57.142 56.400 -0.142 0.000 0.803 261 E CB -0.205 29.416 29.700 -0.131 0.000 0.761 261 E HN 0.386 nan 8.360 nan 0.000 0.451 262 L N -0.307 120.695 121.223 -0.369 0.000 2.027 262 L HA -0.145 4.195 4.340 0.000 0.000 0.206 262 L C 2.012 178.598 176.870 -0.473 0.000 1.074 262 L CA 1.257 55.759 54.840 -0.563 0.000 0.745 262 L CB -0.287 41.134 42.059 -1.063 0.000 0.898 262 L HN 0.145 nan 8.230 nan 0.000 0.433 263 Y N -1.175 119.103 120.300 -0.037 0.000 2.430 263 Y HA 0.358 4.908 4.550 0.000 0.000 0.248 263 Y C 1.718 177.597 175.900 -0.036 0.000 1.108 263 Y CA -0.153 57.928 58.100 -0.032 0.000 1.264 263 Y CB -0.059 38.374 38.460 -0.045 0.000 1.172 263 Y HN 0.183 nan 8.280 nan 0.000 0.520 264 G N 0.517 109.345 108.800 0.046 0.000 2.143 264 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 264 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 264 G C 0.176 175.089 174.900 0.022 0.000 0.991 264 G CA 0.520 45.633 45.100 0.021 0.000 0.689 264 G HN 0.438 nan 8.290 nan 0.000 0.522 265 S N -0.737 114.982 115.700 0.031 0.000 2.595 265 S HA 0.664 5.134 4.470 0.000 0.000 0.281 265 S C -0.326 174.256 174.600 -0.031 0.000 1.117 265 S CA -0.599 57.606 58.200 0.008 0.000 0.873 265 S CB 1.465 64.678 63.200 0.022 0.000 1.108 265 S HN 0.270 nan 8.310 nan 0.000 0.477 266 E N 1.277 121.453 120.200 -0.040 0.000 2.314 266 E HA 0.611 4.961 4.350 0.000 0.000 0.262 266 E C -0.001 176.561 176.600 -0.064 0.000 1.093 266 E CA -0.586 55.775 56.400 -0.065 0.000 0.908 266 E CB 1.286 30.961 29.700 -0.042 0.000 1.091 266 E HN 0.668 nan 8.360 nan 0.000 0.425 267 A N 0.746 123.515 122.820 -0.085 0.000 2.269 267 A HA 0.583 4.903 4.320 0.000 0.000 0.319 267 A C -0.746 176.857 177.584 0.032 0.000 1.110 267 A CA -0.671 51.341 52.037 -0.042 0.000 0.847 267 A CB 1.393 20.334 19.000 -0.099 0.000 1.161 267 A HN 0.286 nan 8.150 nan 0.000 0.497 268 V N 1.520 121.476 119.914 0.070 0.000 2.612 268 V HA 0.486 4.606 4.120 0.000 0.000 0.301 268 V C -0.320 175.787 176.094 0.021 0.000 1.059 268 V CA -0.660 61.668 62.300 0.048 0.000 0.886 268 V CB 1.589 33.417 31.823 0.009 0.000 1.007 268 V HN 1.012 nan 8.190 nan 0.000 0.426 269 R N 3.745 124.227 120.500 -0.031 0.000 2.308 269 R HA 0.661 5.002 4.340 0.000 0.000 0.305 269 R C 0.095 176.291 176.300 -0.173 0.000 1.053 269 R CA 0.301 56.245 56.100 -0.259 0.000 0.957 269 R CB 1.224 31.353 30.300 -0.286 0.000 1.022 269 R HN 0.926 nan 8.270 nan 0.000 0.461 270 T N 0.000 114.436 114.554 -0.196 0.000 3.816 270 T HA 0.000 4.350 4.350 0.000 0.000 0.228 270 T CA 0.000 62.030 62.100 -0.117 0.000 1.349 270 T CB 0.000 68.820 68.868 -0.080 0.000 0.612 270 T HN 0.000 nan 8.240 nan 0.000 0.658