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 2c5n_1_C DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.361 55.300 0.101 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 E N 0.570 120.771 120.200 0.001 0.000 2.233 2 E HA -0.131 4.218 4.350 -0.001 0.000 0.199 2 E C 0.951 177.496 176.600 -0.092 0.000 1.004 2 E CA 1.701 58.080 56.400 -0.036 0.000 0.819 2 E CB -0.564 29.113 29.700 -0.039 0.000 0.738 2 E HN 0.493 nan 8.360 nan 0.000 0.478 3 N N -0.461 118.123 118.700 -0.193 0.000 2.398 3 N HA 0.075 4.814 4.740 -0.001 0.000 0.188 3 N C -0.761 174.443 175.510 -0.509 0.000 1.122 3 N CA 0.312 53.130 53.050 -0.386 0.000 0.866 3 N CB 0.256 38.417 38.487 -0.544 0.000 0.970 3 N HN 0.080 nan 8.380 nan 0.000 0.462 4 F N 0.308 120.203 119.950 -0.093 0.000 2.508 4 F HA 0.343 4.869 4.527 -0.001 0.000 0.325 4 F C 0.409 176.145 175.800 -0.107 0.000 1.090 4 F CA -1.201 56.739 58.000 -0.101 0.000 0.945 4 F CB 1.606 40.529 39.000 -0.128 0.000 1.156 4 F HN -0.199 nan 8.300 nan 0.000 0.463 5 Q N 3.296 123.159 119.800 0.105 0.000 2.327 5 Q HA 0.391 4.730 4.340 -0.001 0.000 0.270 5 Q C -1.447 174.543 176.000 -0.017 0.000 1.022 5 Q CA -0.903 54.906 55.803 0.011 0.000 0.773 5 Q CB 1.280 30.010 28.738 -0.014 0.000 1.251 5 Q HN 0.575 nan 8.270 nan 0.000 0.457 6 K N 2.328 122.678 120.400 -0.083 0.000 2.448 6 K HA 0.121 4.440 4.320 -0.001 0.000 0.278 6 K C -0.147 176.396 176.600 -0.096 0.000 1.009 6 K CA -0.272 55.931 56.287 -0.139 0.000 0.995 6 K CB 1.032 33.334 32.500 -0.330 0.000 0.917 6 K HN 0.474 nan 8.250 nan 0.000 0.481 7 V N 0.752 120.625 119.914 -0.068 0.000 2.806 7 V HA -0.023 4.096 4.120 -0.001 0.000 0.239 7 V C 0.327 176.410 176.094 -0.017 0.000 1.113 7 V CA 0.888 63.156 62.300 -0.052 0.000 1.137 7 V CB -0.318 31.457 31.823 -0.080 0.000 0.865 7 V HN 1.060 nan 8.190 nan 0.000 0.482 8 E N 0.219 120.437 120.200 0.029 0.000 2.388 8 E HA 0.243 4.593 4.350 -0.001 0.000 0.281 8 E C -1.209 175.517 176.600 0.211 0.000 1.046 8 E CA -0.846 55.609 56.400 0.092 0.000 0.825 8 E CB 1.786 31.518 29.700 0.052 0.000 1.243 8 E HN 0.054 nan 8.360 nan 0.000 0.438 9 K N 3.318 123.866 120.400 0.247 0.000 2.379 9 K HA 0.157 4.476 4.320 -0.001 0.000 0.284 9 K C 0.824 177.476 176.600 0.087 0.000 1.044 9 K CA -0.156 56.256 56.287 0.209 0.000 0.974 9 K CB 0.419 33.002 32.500 0.139 0.000 0.962 9 K HN 0.696 nan 8.250 nan 0.000 0.474 10 I N 0.551 121.151 120.570 0.051 0.000 3.939 10 I HA 0.323 4.492 4.170 -0.001 0.000 0.313 10 I C 0.691 176.805 176.117 -0.005 0.000 1.274 10 I CA 0.012 61.340 61.300 0.047 0.000 1.301 10 I CB 0.470 38.535 38.000 0.109 0.000 1.105 10 I HN 0.754 nan 8.210 nan 0.000 0.427 11 G N 1.205 109.974 108.800 -0.051 0.000 2.455 11 G HA2 0.236 4.195 3.960 -0.001 0.000 0.223 11 G HA3 0.236 4.195 3.960 -0.001 0.000 0.223 11 G C -1.825 173.019 174.900 -0.093 0.000 1.226 11 G CA -0.555 44.506 45.100 -0.064 0.000 0.948 11 G HN 0.200 nan 8.290 nan 0.000 0.478 12 E N -0.551 119.606 120.200 -0.072 0.000 2.256 12 E HA 0.608 4.957 4.350 -0.001 0.000 0.268 12 E C 0.483 177.039 176.600 -0.074 0.000 0.877 12 E CA 0.146 56.507 56.400 -0.066 0.000 0.757 12 E CB 1.867 31.536 29.700 -0.051 0.000 1.183 12 E HN 0.791 nan 8.360 nan 0.000 0.418 13 G N 0.090 108.842 108.800 -0.080 0.000 2.849 13 G HA2 0.149 4.108 3.960 -0.001 0.000 0.174 13 G HA3 0.149 4.108 3.960 -0.001 0.000 0.174 13 G C 0.799 175.585 174.900 -0.191 0.000 1.370 13 G CA 0.145 45.158 45.100 -0.145 0.000 1.040 13 G HN 0.543 nan 8.290 nan 0.000 0.582 14 T N -2.208 112.133 114.554 -0.356 0.000 3.085 14 T HA 0.089 4.439 4.350 -0.001 0.000 0.263 14 T C 1.279 175.811 174.700 -0.280 0.000 1.127 14 T CA 1.119 63.014 62.100 -0.341 0.000 1.103 14 T CB -0.314 68.318 68.868 -0.392 0.000 0.921 14 T HN 0.383 nan 8.240 nan 0.000 0.510 15 Y N 1.586 121.888 120.300 0.004 0.000 2.800 15 Y HA 0.711 5.260 4.550 -0.001 0.000 0.176 15 Y C 2.162 178.054 175.900 -0.014 0.000 0.915 15 Y CA -0.321 57.779 58.100 -0.000 0.000 1.372 15 Y CB -0.702 37.761 38.460 0.004 0.000 1.069 15 Y HN 0.191 nan 8.280 nan 0.000 0.446 16 G N 0.068 109.003 108.800 0.226 0.000 3.434 16 G HA2 0.475 4.434 3.960 -0.001 0.000 0.197 16 G HA3 0.475 4.434 3.960 -0.001 0.000 0.197 16 G C -1.023 173.897 174.900 0.034 0.000 1.559 16 G CA -0.271 44.879 45.100 0.083 0.000 0.852 16 G HN 0.125 nan 8.290 nan 0.000 0.682 17 V N -0.121 119.779 119.914 -0.024 0.000 2.732 17 V HA 0.600 4.719 4.120 -0.001 0.000 0.310 17 V C -0.470 175.499 176.094 -0.208 0.000 1.053 17 V CA -0.530 61.680 62.300 -0.150 0.000 0.957 17 V CB 1.879 33.549 31.823 -0.255 0.000 1.018 17 V HN 0.331 nan 8.190 nan 0.000 0.452 18 V N 4.018 123.769 119.914 -0.271 0.000 2.487 18 V HA 0.526 4.645 4.120 -0.001 0.000 0.298 18 V C -1.198 174.731 176.094 -0.275 0.000 1.028 18 V CA -0.760 61.439 62.300 -0.169 0.000 0.860 18 V CB 1.425 33.227 31.823 -0.035 0.000 0.991 18 V HN 0.746 nan 8.190 nan 0.000 0.427 19 Y N 2.086 122.441 120.300 0.093 0.000 2.468 19 Y HA 0.508 5.057 4.550 -0.001 0.000 0.342 19 Y C 0.310 176.236 175.900 0.045 0.000 1.021 19 Y CA -0.920 57.214 58.100 0.057 0.000 1.079 19 Y CB 1.923 40.403 38.460 0.035 0.000 1.226 19 Y HN 0.494 nan 8.280 nan 0.000 0.460 20 K N 2.013 122.518 120.400 0.175 0.000 2.298 20 K HA 0.720 5.040 4.320 -0.001 0.000 0.280 20 K C -1.046 175.522 176.600 -0.053 0.000 1.032 20 K CA -0.110 56.156 56.287 -0.034 0.000 0.958 20 K CB 0.427 32.806 32.500 -0.203 0.000 0.978 20 K HN 0.820 nan 8.250 nan 0.000 0.472 21 A N 4.271 127.030 122.820 -0.100 0.000 2.606 21 A HA 0.586 4.905 4.320 -0.001 0.000 0.293 21 A C -1.487 176.095 177.584 -0.004 0.000 1.082 21 A CA -1.103 50.909 52.037 -0.042 0.000 0.685 21 A CB 1.294 20.265 19.000 -0.049 0.000 1.284 21 A HN 0.856 nan 8.150 nan 0.000 0.408 22 R N 1.451 121.989 120.500 0.062 0.000 2.670 22 R HA 0.476 4.815 4.340 -0.001 0.000 0.289 22 R C -0.838 175.561 176.300 0.165 0.000 0.965 22 R CA -1.001 55.155 56.100 0.093 0.000 0.899 22 R CB 1.363 31.668 30.300 0.007 0.000 1.173 22 R HN 0.648 nan 8.270 nan 0.000 0.456 23 N N 2.180 120.953 118.700 0.122 0.000 2.431 23 N HA -0.012 4.728 4.740 -0.001 0.000 0.265 23 N C 0.194 175.633 175.510 -0.119 0.000 1.184 23 N CA 0.231 53.204 53.050 -0.129 0.000 0.943 23 N CB 0.967 39.383 38.487 -0.119 0.000 1.080 23 N HN 0.563 nan 8.380 nan 0.000 0.477 24 K N 3.073 123.376 120.400 -0.163 0.000 2.211 24 K HA -0.014 4.305 4.320 -0.001 0.000 0.203 24 K C 1.439 177.976 176.600 -0.105 0.000 1.050 24 K CA 0.932 57.153 56.287 -0.111 0.000 0.945 24 K CB 0.326 32.757 32.500 -0.114 0.000 0.732 24 K HN 0.536 nan 8.250 nan 0.000 0.451 25 L N -0.166 120.974 121.223 -0.138 0.000 2.253 25 L HA -0.041 4.298 4.340 -0.001 0.000 0.205 25 L C 2.394 179.216 176.870 -0.079 0.000 1.078 25 L CA 1.141 55.918 54.840 -0.105 0.000 0.805 25 L CB -0.213 41.774 42.059 -0.120 0.000 0.963 25 L HN 0.239 nan 8.230 nan 0.000 0.459 26 T N -4.688 109.817 114.554 -0.082 0.000 3.014 26 T HA 0.256 4.606 4.350 -0.001 0.000 0.250 26 T C 1.498 176.181 174.700 -0.028 0.000 1.060 26 T CA 0.565 62.636 62.100 -0.048 0.000 1.040 26 T CB 0.855 69.699 68.868 -0.040 0.000 0.971 26 T HN 0.387 nan 8.240 nan 0.000 0.497 27 G N 1.465 110.246 108.800 -0.031 0.000 2.179 27 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 27 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 27 G C -0.119 174.789 174.900 0.013 0.000 0.977 27 G CA 0.277 45.371 45.100 -0.011 0.000 0.641 27 G HN 0.867 nan 8.290 nan 0.000 0.533 28 E N 0.527 120.744 120.200 0.027 0.000 2.414 28 E HA 0.358 4.707 4.350 -0.001 0.000 0.263 28 E C 0.464 177.114 176.600 0.084 0.000 1.000 28 E CA -0.217 56.221 56.400 0.064 0.000 0.914 28 E CB 0.578 30.327 29.700 0.082 0.000 0.948 28 E HN 0.217 nan 8.360 nan 0.000 0.444 29 V N 5.373 125.335 119.914 0.080 0.000 2.509 29 V HA 0.370 4.489 4.120 -0.001 0.000 0.284 29 V C 0.260 176.428 176.094 0.124 0.000 1.047 29 V CA -0.388 61.936 62.300 0.040 0.000 0.952 29 V CB 0.944 32.757 31.823 -0.018 0.000 0.988 29 V HN 0.567 nan 8.190 nan 0.000 0.469 30 V N 1.402 121.368 119.914 0.087 0.000 3.159 30 V HA 1.016 5.135 4.120 -0.001 0.000 0.308 30 V C -0.297 175.896 176.094 0.164 0.000 1.190 30 V CA -0.926 61.472 62.300 0.164 0.000 1.037 30 V CB 1.990 33.871 31.823 0.096 0.000 1.060 30 V HN 1.154 nan 8.190 nan 0.000 0.437 31 A N 3.184 126.173 122.820 0.283 0.000 2.276 31 A HA 0.849 5.169 4.320 -0.001 0.000 0.316 31 A C -0.615 177.108 177.584 0.232 0.000 1.229 31 A CA -0.618 51.594 52.037 0.293 0.000 0.851 31 A CB 0.495 19.695 19.000 0.334 0.000 1.165 31 A HN 0.997 nan 8.150 nan 0.000 0.513 32 L N 2.651 123.981 121.223 0.178 0.000 2.280 32 L HA 0.432 4.771 4.340 -0.001 0.000 0.287 32 L C 0.222 177.251 176.870 0.265 0.000 1.023 32 L CA -0.376 54.559 54.840 0.157 0.000 0.819 32 L CB 1.615 43.733 42.059 0.097 0.000 1.212 32 L HN 0.744 nan 8.230 nan 0.000 0.420 33 K N 4.572 125.150 120.400 0.297 0.000 2.293 33 K HA 0.303 4.623 4.320 -0.001 0.000 0.267 33 K C -0.628 176.084 176.600 0.188 0.000 1.010 33 K CA -0.671 55.778 56.287 0.271 0.000 0.875 33 K CB 1.106 33.865 32.500 0.432 0.000 1.106 33 K HN 0.427 nan 8.250 nan 0.000 0.450 34 K N 5.490 125.956 120.400 0.110 0.000 2.235 34 K HA 0.333 4.652 4.320 -0.001 0.000 0.266 34 K C -1.190 175.331 176.600 -0.132 0.000 0.980 34 K CA -0.533 55.688 56.287 -0.111 0.000 0.849 34 K CB 0.756 33.292 32.500 0.060 0.000 1.098 34 K HN 0.448 nan 8.250 nan 0.000 0.445 35 I N 3.758 124.178 120.570 -0.251 0.000 2.406 35 I HA 0.389 4.558 4.170 -0.001 0.000 0.290 35 I C 0.037 176.049 176.117 -0.175 0.000 0.999 35 I CA -0.843 60.348 61.300 -0.181 0.000 1.124 35 I CB 1.871 39.710 38.000 -0.268 0.000 1.289 35 I HN 0.513 nan 8.210 nan 0.000 0.441 36 R N 5.378 125.819 120.500 -0.097 0.000 2.441 36 R HA 0.523 4.863 4.340 -0.001 0.000 0.284 36 R C -0.041 176.225 176.300 -0.057 0.000 1.070 36 R CA -0.323 55.732 56.100 -0.074 0.000 1.047 36 R CB 0.930 31.209 30.300 -0.034 0.000 1.016 36 R HN 0.642 nan 8.270 nan 0.000 0.477 37 L N 2.751 123.944 121.223 -0.050 0.000 3.289 37 L HA 0.128 4.468 4.340 -0.001 0.000 0.291 37 L C -0.521 176.336 176.870 -0.021 0.000 1.279 37 L CA -0.389 54.429 54.840 -0.037 0.000 1.025 37 L CB 0.566 42.601 42.059 -0.042 0.000 1.413 37 L HN 0.676 nan 8.230 nan 0.000 0.593 38 D N -0.008 120.383 120.400 -0.015 0.000 3.033 38 D HA -0.177 4.462 4.640 -0.001 0.000 0.279 38 D C 1.006 177.301 176.300 -0.007 0.000 1.500 38 D CA 0.452 54.447 54.000 -0.008 0.000 1.355 38 D CB -0.503 40.295 40.800 -0.003 0.000 1.182 38 D HN -0.064 nan 8.370 nan 0.000 0.593 39 T N 0.354 114.903 114.554 -0.010 0.000 2.771 39 T HA -0.179 4.170 4.350 -0.001 0.000 0.270 39 T C 0.922 175.618 174.700 -0.006 0.000 0.892 39 T CA 1.194 63.288 62.100 -0.010 0.000 3.742 39 T CB -0.425 68.436 68.868 -0.012 0.000 0.673 39 T HN 0.553 nan 8.240 nan 0.000 0.250 40 E N -1.003 119.194 120.200 -0.004 0.000 2.617 40 E HA 0.095 4.445 4.350 -0.001 0.000 0.208 40 E C 1.293 177.892 176.600 -0.001 0.000 0.888 40 E CA 0.454 56.853 56.400 -0.002 0.000 1.485 40 E CB 0.048 29.747 29.700 -0.001 0.000 1.482 40 E HN 0.474 nan 8.360 nan 0.000 0.813 41 T N 0.315 114.869 114.554 -0.001 0.000 5.978 41 T HA 0.088 4.437 4.350 -0.001 0.000 0.355 41 T C 0.770 175.471 174.700 0.002 0.000 0.861 41 T CA 0.567 62.667 62.100 0.002 0.000 1.159 41 T CB -0.183 68.686 68.868 0.002 0.000 1.192 41 T HN -0.013 nan 8.240 nan 0.000 0.306 42 E N 0.822 121.024 120.200 0.003 0.000 2.624 42 E HA 0.360 4.709 4.350 -0.001 0.000 0.210 42 E C 1.013 177.615 176.600 0.004 0.000 0.997 42 E CA 0.297 56.699 56.400 0.004 0.000 0.999 42 E CB 0.311 30.016 29.700 0.008 0.000 1.040 42 E HN 0.832 nan 8.360 nan 0.000 0.469 43 G N 0.985 109.784 108.800 -0.001 0.000 2.553 43 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.242 43 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.242 43 G C -0.012 174.885 174.900 -0.005 0.000 1.277 43 G CA -0.314 44.784 45.100 -0.003 0.000 0.910 43 G HN 0.079 nan 8.290 nan 0.000 0.576 44 V N 3.865 123.778 119.914 -0.002 0.000 2.485 44 V HA 0.341 4.460 4.120 -0.001 0.000 0.287 44 V C -0.921 175.170 176.094 -0.006 0.000 1.022 44 V CA -0.046 62.246 62.300 -0.013 0.000 1.067 44 V CB 0.610 32.434 31.823 0.003 0.000 0.967 44 V HN 0.712 nan 8.190 nan 0.000 0.479 45 P HA 0.134 nan 4.420 nan 0.000 0.272 45 P C 0.951 178.290 177.300 0.064 0.000 1.223 45 P CA -0.209 62.913 63.100 0.037 0.000 0.784 45 P CB 0.723 32.468 31.700 0.074 0.000 0.923 46 S N 0.525 116.276 115.700 0.085 0.000 2.400 46 S HA -0.190 4.280 4.470 -0.001 0.000 0.232 46 S C 1.690 176.381 174.600 0.151 0.000 1.025 46 S CA 1.869 60.127 58.200 0.095 0.000 0.993 46 S CB -1.947 61.301 63.200 0.080 0.000 0.808 46 S HN 0.658 nan 8.310 nan 0.000 0.478 47 T N 0.326 115.018 114.554 0.230 0.000 2.833 47 T HA 0.114 4.464 4.350 -0.001 0.000 0.269 47 T C 1.942 176.997 174.700 0.591 0.000 1.054 47 T CA 1.125 63.450 62.100 0.375 0.000 1.135 47 T CB -0.780 68.315 68.868 0.379 0.000 0.869 47 T HN 0.589 nan 8.240 nan 0.000 0.466 48 A N 1.543 124.549 122.820 0.310 0.000 1.898 48 A HA 0.205 4.524 4.320 -0.001 0.000 0.214 48 A C 2.355 179.960 177.584 0.036 0.000 1.183 48 A CA 0.710 52.724 52.037 -0.038 0.000 0.622 48 A CB -0.548 18.201 19.000 -0.419 0.000 0.824 48 A HN 0.404 nan 8.150 nan 0.000 0.444 49 I N 0.185 120.781 120.570 0.043 0.000 2.118 49 I HA -0.242 3.928 4.170 -0.001 0.000 0.241 49 I C 2.578 178.737 176.117 0.070 0.000 1.070 49 I CA 1.710 63.035 61.300 0.042 0.000 1.327 49 I CB -1.256 36.773 38.000 0.049 0.000 1.034 49 I HN 0.334 nan 8.210 nan 0.000 0.405 50 R N 0.085 120.651 120.500 0.110 0.000 2.073 50 R HA -0.165 4.174 4.340 -0.001 0.000 0.229 50 R C 2.243 178.628 176.300 0.142 0.000 1.120 50 R CA 1.326 57.498 56.100 0.119 0.000 0.967 50 R CB -0.260 30.118 30.300 0.129 0.000 0.862 50 R HN 0.430 nan 8.270 nan 0.000 0.436 51 E N 0.883 121.201 120.200 0.198 0.000 2.031 51 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 51 E C 1.840 178.521 176.600 0.135 0.000 0.994 51 E CA 1.275 57.819 56.400 0.240 0.000 0.800 51 E CB -0.008 29.925 29.700 0.389 0.000 0.752 51 E HN 0.244 nan 8.360 nan 0.000 0.447 52 I N 1.123 121.743 120.570 0.083 0.000 2.142 52 I HA -0.283 3.887 4.170 -0.001 0.000 0.240 52 I C 2.761 178.871 176.117 -0.012 0.000 1.078 52 I CA 1.440 62.738 61.300 -0.003 0.000 1.343 52 I CB -0.484 37.480 38.000 -0.060 0.000 1.046 52 I HN 0.211 nan 8.210 nan 0.000 0.405 53 S N 1.298 117.003 115.700 0.008 0.000 2.382 53 S HA -0.103 4.366 4.470 -0.001 0.000 0.228 53 S C 1.971 176.574 174.600 0.005 0.000 1.027 53 S CA 0.965 59.169 58.200 0.006 0.000 0.991 53 S CB -0.800 62.413 63.200 0.021 0.000 0.823 53 S HN 0.401 nan 8.310 nan 0.000 0.469 54 L N -0.174 121.060 121.223 0.018 0.000 2.095 54 L HA 0.092 4.432 4.340 -0.001 0.000 0.204 54 L C 2.446 179.263 176.870 -0.089 0.000 1.080 54 L CA 0.537 55.377 54.840 0.000 0.000 0.759 54 L CB -0.554 41.546 42.059 0.069 0.000 0.914 54 L HN 0.289 nan 8.230 nan 0.000 0.439 55 L N 0.828 121.975 121.223 -0.128 0.000 2.275 55 L HA -0.163 4.177 4.340 -0.001 0.000 0.215 55 L C 2.498 179.301 176.870 -0.111 0.000 1.119 55 L CA 1.628 56.348 54.840 -0.200 0.000 0.790 55 L CB -0.776 41.207 42.059 -0.127 0.000 0.919 55 L HN 0.361 nan 8.230 nan 0.000 0.443 56 K N -1.211 119.146 120.400 -0.071 0.000 2.432 56 K HA -0.067 4.252 4.320 -0.001 0.000 0.196 56 K C 1.292 177.871 176.600 -0.035 0.000 1.038 56 K CA 0.888 57.143 56.287 -0.053 0.000 0.986 56 K CB -0.112 32.360 32.500 -0.046 0.000 0.782 56 K HN 0.333 nan 8.250 nan 0.000 0.485 57 E N 0.814 120.994 120.200 -0.033 0.000 2.385 57 E HA 0.097 4.446 4.350 -0.001 0.000 0.194 57 E C -0.094 176.499 176.600 -0.013 0.000 1.013 57 E CA 0.136 56.529 56.400 -0.010 0.000 0.866 57 E CB 0.233 29.936 29.700 0.005 0.000 0.832 57 E HN 0.282 nan 8.360 nan 0.000 0.500 58 L N 2.080 123.283 121.223 -0.033 0.000 2.301 58 L HA 0.290 4.629 4.340 -0.001 0.000 0.278 58 L C -0.321 176.527 176.870 -0.036 0.000 1.022 58 L CA -0.322 54.531 54.840 0.022 0.000 0.854 58 L CB 0.898 42.923 42.059 -0.056 0.000 1.226 58 L HN -0.026 nan 8.230 nan 0.000 0.429 59 N N 3.075 121.757 118.700 -0.030 0.000 2.511 59 N HA 0.341 5.081 4.740 -0.001 0.000 0.249 59 N C -1.261 174.036 175.510 -0.355 0.000 0.971 59 N CA -0.494 52.478 53.050 -0.130 0.000 0.938 59 N CB 0.762 39.218 38.487 -0.051 0.000 1.131 59 N HN 0.641 nan 8.380 nan 0.000 0.505 60 H N 2.783 121.556 119.070 -0.495 0.000 3.085 60 H HA 0.287 4.843 4.556 -0.001 0.000 0.356 60 H C -2.259 172.859 175.328 -0.351 0.000 1.178 60 H CA -1.202 54.460 56.048 -0.643 0.000 1.214 60 H CB 1.987 31.029 29.762 -1.201 0.000 1.881 60 H HN 0.305 nan 8.280 nan 0.000 0.538 61 P HA -0.061 nan 4.420 nan 0.000 0.221 61 P C -0.193 177.030 177.300 -0.128 0.000 1.145 61 P CA 1.309 64.203 63.100 -0.344 0.000 0.795 61 P CB 0.199 31.657 31.700 -0.403 0.000 0.775 62 N N -1.304 117.459 118.700 0.105 0.000 2.238 62 N HA 0.205 4.944 4.740 -0.001 0.000 0.222 62 N C -0.087 175.456 175.510 0.054 0.000 1.133 62 N CA -0.080 53.018 53.050 0.080 0.000 0.854 62 N CB 0.218 38.747 38.487 0.069 0.000 1.041 62 N HN 0.135 nan 8.380 nan 0.000 0.510 63 I N 0.929 121.526 120.570 0.046 0.000 2.433 63 I HA 0.266 4.435 4.170 -0.001 0.000 0.292 63 I C -0.056 176.063 176.117 0.004 0.000 1.001 63 I CA -1.317 60.001 61.300 0.031 0.000 1.119 63 I CB 1.996 39.983 38.000 -0.022 0.000 1.289 63 I HN -0.226 nan 8.210 nan 0.000 0.438 64 V N 5.147 125.083 119.914 0.037 0.000 2.617 64 V HA -0.057 4.062 4.120 -0.001 0.000 0.304 64 V C 0.528 176.673 176.094 0.086 0.000 1.040 64 V CA -0.107 62.216 62.300 0.038 0.000 1.149 64 V CB -0.087 31.739 31.823 0.006 0.000 0.914 64 V HN 0.682 nan 8.190 nan 0.000 0.487 65 K N 4.000 124.457 120.400 0.095 0.000 2.312 65 K HA 0.361 4.680 4.320 -0.001 0.000 0.287 65 K C -0.547 176.160 176.600 0.178 0.000 1.062 65 K CA -0.727 55.610 56.287 0.084 0.000 0.934 65 K CB 0.755 33.279 32.500 0.040 0.000 1.027 65 K HN 0.599 nan 8.250 nan 0.000 0.478 66 L N 6.563 127.842 121.223 0.093 0.000 2.315 66 L HA 0.129 4.469 4.340 -0.001 0.000 0.283 66 L C 0.229 177.039 176.870 -0.099 0.000 1.089 66 L CA 0.423 55.200 54.840 -0.106 0.000 0.833 66 L CB 0.479 42.436 42.059 -0.170 0.000 1.170 66 L HN 0.829 nan 8.230 nan 0.000 0.442 67 L N 2.916 124.075 121.223 -0.106 0.000 2.253 67 L HA 0.325 4.664 4.340 -0.001 0.000 0.205 67 L C 0.135 176.972 176.870 -0.056 0.000 1.078 67 L CA 0.330 55.145 54.840 -0.043 0.000 0.805 67 L CB -0.027 42.039 42.059 0.013 0.000 0.963 67 L HN 0.640 nan 8.230 nan 0.000 0.459 68 D N -1.872 118.463 120.400 -0.108 0.000 2.648 68 D HA 0.382 5.021 4.640 -0.001 0.000 0.244 68 D C -1.509 174.712 176.300 -0.132 0.000 1.244 68 D CA -0.200 53.755 54.000 -0.075 0.000 0.772 68 D CB 2.731 43.538 40.800 0.010 0.000 1.379 68 D HN -0.339 nan 8.370 nan 0.000 0.428 69 V N 2.408 122.261 119.914 -0.102 0.000 2.540 69 V HA 0.575 4.694 4.120 -0.001 0.000 0.302 69 V C -0.129 175.933 176.094 -0.054 0.000 1.035 69 V CA -0.600 61.623 62.300 -0.130 0.000 0.873 69 V CB 1.648 33.348 31.823 -0.205 0.000 0.992 69 V HN 0.432 nan 8.190 nan 0.000 0.428 70 I N 4.384 124.960 120.570 0.010 0.000 2.382 70 I HA 0.440 4.609 4.170 -0.001 0.000 0.286 70 I C -0.769 175.440 176.117 0.153 0.000 1.002 70 I CA -0.402 60.963 61.300 0.108 0.000 1.135 70 I CB 1.278 39.377 38.000 0.166 0.000 1.288 70 I HN 0.546 nan 8.210 nan 0.000 0.448 71 H N 4.971 124.073 119.070 0.054 0.000 2.595 71 H HA 0.592 5.147 4.556 -0.001 0.000 0.313 71 H C -0.370 174.978 175.328 0.034 0.000 1.023 71 H CA -0.460 55.602 56.048 0.023 0.000 1.218 71 H CB 1.242 31.008 29.762 0.007 0.000 1.403 71 H HN 0.722 nan 8.280 nan 0.000 0.477 72 T N -0.566 114.078 114.554 0.150 0.000 2.742 72 T HA 0.263 4.612 4.350 -0.001 0.000 0.282 72 T C 1.235 175.940 174.700 0.007 0.000 1.025 72 T CA -0.841 61.297 62.100 0.063 0.000 1.020 72 T CB 1.841 70.762 68.868 0.090 0.000 1.317 72 T HN 0.440 nan 8.240 nan 0.000 0.538 73 E N 1.034 121.234 120.200 -0.001 0.000 2.048 73 E HA -0.261 4.089 4.350 -0.001 0.000 0.202 73 E C 0.978 177.570 176.600 -0.013 0.000 1.021 73 E CA 2.496 58.886 56.400 -0.017 0.000 0.825 73 E CB -0.163 29.534 29.700 -0.005 0.000 0.756 73 E HN 0.798 nan 8.360 nan 0.000 0.454 74 N N -0.840 117.861 118.700 0.003 0.000 2.238 74 N HA 0.107 4.847 4.740 -0.001 0.000 0.235 74 N C -1.140 174.359 175.510 -0.018 0.000 1.209 74 N CA -0.239 52.807 53.050 -0.006 0.000 0.879 74 N CB 0.771 39.258 38.487 -0.001 0.000 1.136 74 N HN -0.122 nan 8.380 nan 0.000 0.517 75 K N 0.554 120.948 120.400 -0.009 0.000 2.498 75 K HA 0.475 4.795 4.320 -0.001 0.000 0.254 75 K C -1.803 174.761 176.600 -0.059 0.000 0.933 75 K CA -0.801 55.441 56.287 -0.076 0.000 0.806 75 K CB 2.713 35.204 32.500 -0.016 0.000 1.301 75 K HN 0.029 nan 8.250 nan 0.000 0.432 76 L N 2.150 123.247 121.223 -0.210 0.000 2.439 76 L HA 0.469 4.808 4.340 -0.001 0.000 0.270 76 L C -1.934 174.749 176.870 -0.312 0.000 0.972 76 L CA -0.446 54.307 54.840 -0.146 0.000 0.836 76 L CB 1.178 43.169 42.059 -0.112 0.000 1.255 76 L HN 0.560 nan 8.230 nan 0.000 0.404 77 Y N 4.937 125.198 120.300 -0.064 0.000 2.393 77 Y HA 0.632 5.182 4.550 -0.001 0.000 0.341 77 Y C -0.461 175.355 175.900 -0.141 0.000 0.988 77 Y CA -0.783 57.271 58.100 -0.076 0.000 1.078 77 Y CB 2.007 40.429 38.460 -0.063 0.000 1.203 77 Y HN 0.363 nan 8.280 nan 0.000 0.453 78 L N 4.528 125.751 121.223 -0.000 0.000 2.295 78 L HA 0.567 4.906 4.340 -0.001 0.000 0.285 78 L C -0.822 175.911 176.870 -0.229 0.000 1.035 78 L CA -1.143 53.575 54.840 -0.204 0.000 0.806 78 L CB 1.271 43.157 42.059 -0.287 0.000 1.214 78 L HN 0.309 nan 8.230 nan 0.000 0.426 79 V N 3.702 123.418 119.914 -0.331 0.000 2.350 79 V HA 0.421 4.540 4.120 -0.001 0.000 0.276 79 V C -0.269 175.648 176.094 -0.294 0.000 1.028 79 V CA -0.221 61.929 62.300 -0.249 0.000 0.860 79 V CB 1.008 32.722 31.823 -0.183 0.000 0.990 79 V HN 0.416 nan 8.190 nan 0.000 0.453 80 F N 2.118 122.078 119.950 0.016 0.000 2.538 80 F HA 0.477 5.003 4.527 -0.001 0.000 0.325 80 F C 0.783 176.623 175.800 0.066 0.000 1.066 80 F CA -1.043 56.981 58.000 0.039 0.000 0.946 80 F CB 1.432 40.463 39.000 0.051 0.000 1.199 80 F HN 0.620 nan 8.300 nan 0.000 0.473 81 E N 1.212 121.574 120.200 0.269 0.000 2.437 81 E HA 0.020 4.369 4.350 -0.001 0.000 0.263 81 E C -1.182 175.556 176.600 0.231 0.000 1.030 81 E CA -0.240 56.281 56.400 0.201 0.000 0.934 81 E CB 0.716 30.490 29.700 0.123 0.000 0.943 81 E HN 0.534 nan 8.360 nan 0.000 0.444 82 F N 2.864 122.860 119.950 0.075 0.000 2.404 82 F HA 0.385 4.912 4.527 -0.001 0.000 0.345 82 F C -0.989 174.832 175.800 0.035 0.000 1.110 82 F CA -0.766 57.266 58.000 0.053 0.000 1.130 82 F CB 0.601 39.635 39.000 0.055 0.000 1.129 82 F HN 0.384 nan 8.300 nan 0.000 0.500 83 L N 4.850 125.572 121.223 -0.835 0.000 2.303 83 L HA 0.304 4.643 4.340 -0.001 0.000 0.266 83 L C 0.683 176.888 176.870 -1.108 0.000 1.011 83 L CA -0.534 53.889 54.840 -0.695 0.000 0.818 83 L CB 1.583 43.419 42.059 -0.372 0.000 1.326 83 L HN 0.712 nan 8.230 nan 0.000 0.435 84 H N 0.041 118.757 119.070 -0.590 0.000 2.363 84 H HA 0.035 4.590 4.556 -0.001 0.000 0.301 84 H C 0.091 175.273 175.328 -0.243 0.000 1.074 84 H CA 1.718 57.562 56.048 -0.340 0.000 1.354 84 H CB 0.506 30.183 29.762 -0.141 0.000 1.397 84 H HN 0.598 nan 8.280 nan 0.000 0.516 85 Q N -0.636 119.055 119.800 -0.182 0.000 2.854 85 Q HA 0.190 4.530 4.340 -0.001 0.000 0.328 85 Q C -1.686 174.239 176.000 -0.125 0.000 0.808 85 Q CA -0.745 54.965 55.803 -0.155 0.000 0.817 85 Q CB 1.399 30.100 28.738 -0.061 0.000 1.377 85 Q HN 0.231 nan 8.270 nan 0.000 0.497 86 D N -0.053 120.302 120.400 -0.076 0.000 2.384 86 D HA 0.234 4.873 4.640 -0.001 0.000 0.250 86 D C 0.593 176.893 176.300 -0.001 0.000 1.029 86 D CA -0.891 53.065 54.000 -0.074 0.000 0.990 86 D CB 0.940 41.691 40.800 -0.081 0.000 1.175 86 D HN 0.585 nan 8.370 nan 0.000 0.532 87 L N -0.404 120.807 121.223 -0.020 0.000 2.093 87 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 87 L C 2.017 178.964 176.870 0.127 0.000 1.085 87 L CA 1.434 56.317 54.840 0.072 0.000 0.755 87 L CB -0.338 41.720 42.059 -0.003 0.000 0.904 87 L HN 0.423 nan 8.230 nan 0.000 0.435 88 K N 1.079 121.514 120.400 0.059 0.000 2.044 88 K HA -0.260 4.059 4.320 -0.001 0.000 0.210 88 K C 1.996 178.646 176.600 0.085 0.000 1.049 88 K CA 1.839 58.166 56.287 0.067 0.000 0.927 88 K CB -0.232 32.289 32.500 0.035 0.000 0.713 88 K HN 0.096 nan 8.250 nan 0.000 0.443 89 K N -0.870 119.583 120.400 0.089 0.000 2.097 89 K HA -0.036 4.283 4.320 -0.001 0.000 0.205 89 K C 1.988 178.685 176.600 0.161 0.000 1.050 89 K CA 1.165 57.511 56.287 0.098 0.000 0.938 89 K CB -0.394 32.153 32.500 0.078 0.000 0.718 89 K HN 0.148 nan 8.250 nan 0.000 0.442 90 F N 0.830 120.805 119.950 0.041 0.000 2.171 90 F HA -0.116 4.411 4.527 -0.001 0.000 0.300 90 F C 1.752 177.598 175.800 0.076 0.000 1.090 90 F CA 1.414 59.455 58.000 0.068 0.000 1.293 90 F CB -0.091 38.965 39.000 0.093 0.000 1.013 90 F HN -0.024 nan 8.300 nan 0.000 0.486 91 M N -0.134 119.452 119.600 -0.022 0.000 2.099 91 M HA -0.202 4.277 4.480 -0.001 0.000 0.262 91 M C 1.856 178.105 176.300 -0.085 0.000 1.067 91 M CA 1.798 57.037 55.300 -0.102 0.000 1.124 91 M CB -0.531 32.082 32.600 0.021 0.000 1.353 91 M HN -0.050 nan 8.290 nan 0.000 0.410 92 D N 0.419 120.811 120.400 -0.013 0.000 2.149 92 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 92 D C 1.720 178.008 176.300 -0.021 0.000 0.990 92 D CA 1.687 55.687 54.000 -0.000 0.000 0.839 92 D CB -0.125 40.694 40.800 0.030 0.000 0.948 92 D HN 0.383 nan 8.370 nan 0.000 0.460 93 A N -0.311 122.490 122.820 -0.032 0.000 2.218 93 A HA 0.094 4.413 4.320 -0.001 0.000 0.209 93 A C 2.006 179.544 177.584 -0.076 0.000 1.168 93 A CA 0.381 52.409 52.037 -0.015 0.000 0.804 93 A CB 0.296 19.325 19.000 0.048 0.000 0.834 93 A HN 0.049 nan 8.150 nan 0.000 0.482 94 S N -0.219 115.369 115.700 -0.186 0.000 2.539 94 S HA 0.458 4.927 4.470 -0.001 0.000 0.221 94 S C 0.954 175.478 174.600 -0.126 0.000 0.987 94 S CA 0.153 58.224 58.200 -0.216 0.000 0.929 94 S CB 0.052 62.972 63.200 -0.467 0.000 0.832 94 S HN 0.708 nan 8.310 nan 0.000 0.492 95 A N 1.687 124.455 122.820 -0.086 0.000 2.555 95 A HA 0.421 4.740 4.320 -0.001 0.000 0.233 95 A C 1.146 178.703 177.584 -0.044 0.000 1.060 95 A CA 0.595 52.600 52.037 -0.055 0.000 0.759 95 A CB -0.349 18.632 19.000 -0.031 0.000 0.995 95 A HN 1.203 nan 8.150 nan 0.000 0.506 96 L N 0.209 121.408 121.223 -0.040 0.000 2.659 96 L HA -0.289 4.050 4.340 -0.001 0.000 0.453 96 L C 1.533 178.384 176.870 -0.031 0.000 2.467 96 L CA 3.830 58.651 54.840 -0.031 0.000 2.883 96 L CB -2.310 39.736 42.059 -0.021 0.000 1.957 96 L HN 1.468 nan 8.230 nan 0.000 0.821 97 T N -0.080 114.455 114.554 -0.032 0.000 2.652 97 T HA 0.371 4.720 4.350 -0.001 0.000 0.267 97 T C 1.837 176.513 174.700 -0.040 0.000 1.039 97 T CA 2.752 64.833 62.100 -0.031 0.000 1.153 97 T CB -1.367 67.484 68.868 -0.027 0.000 0.863 97 T HN 2.632 nan 8.240 nan 0.000 0.428 98 G N 0.820 109.584 108.800 -0.060 0.000 3.019 98 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.686 98 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.686 98 G C -0.490 174.367 174.900 -0.070 0.000 1.056 98 G CA -0.477 44.586 45.100 -0.062 0.000 0.774 98 G HN 0.816 nan 8.290 nan 0.000 0.583 99 I N 3.927 124.442 120.570 -0.091 0.000 2.742 99 I HA 0.098 4.268 4.170 -0.001 0.000 0.287 99 I C -1.318 174.807 176.117 0.014 0.000 1.186 99 I CA -1.049 60.222 61.300 -0.047 0.000 1.417 99 I CB 0.388 38.394 38.000 0.009 0.000 1.377 99 I HN 0.272 nan 8.210 nan 0.000 0.556 100 P HA -0.037 nan 4.420 nan 0.000 0.265 100 P C 0.784 178.101 177.300 0.029 0.000 1.193 100 P CA -0.306 62.806 63.100 0.020 0.000 0.765 100 P CB 0.492 32.201 31.700 0.016 0.000 0.823 101 L N 4.759 126.005 121.223 0.039 0.000 2.043 101 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 101 L C -0.562 176.335 176.870 0.044 0.000 1.075 101 L CA 2.611 57.495 54.840 0.073 0.000 0.752 101 L CB -2.901 39.203 42.059 0.075 0.000 0.891 101 L HN 0.398 nan 8.230 nan 0.000 0.432 102 P HA -0.161 nan 4.420 nan 0.000 0.216 102 P C 2.018 179.274 177.300 -0.073 0.000 1.150 102 P CA 0.926 63.995 63.100 -0.050 0.000 0.837 102 P CB 0.059 31.728 31.700 -0.052 0.000 0.786 103 L N -0.979 120.187 121.223 -0.094 0.000 2.131 103 L HA -0.028 4.311 4.340 -0.001 0.000 0.206 103 L C 2.141 178.858 176.870 -0.255 0.000 1.087 103 L CA 1.460 56.145 54.840 -0.258 0.000 0.767 103 L CB -1.140 40.761 42.059 -0.264 0.000 0.917 103 L HN -0.124 nan 8.230 nan 0.000 0.441 104 I N -0.286 120.274 120.570 -0.017 0.000 2.163 104 I HA -0.355 3.814 4.170 -0.001 0.000 0.243 104 I C 2.539 178.770 176.117 0.190 0.000 1.085 104 I CA 1.746 63.141 61.300 0.158 0.000 1.347 104 I CB -0.430 37.727 38.000 0.263 0.000 1.044 104 I HN 0.338 nan 8.210 nan 0.000 0.408 105 K N 0.624 121.109 120.400 0.142 0.000 2.057 105 K HA -0.215 4.105 4.320 -0.001 0.000 0.207 105 K C 2.346 179.056 176.600 0.183 0.000 1.049 105 K CA 1.891 58.261 56.287 0.138 0.000 0.931 105 K CB -0.123 32.276 32.500 -0.169 0.000 0.714 105 K HN 0.122 nan 8.250 nan 0.000 0.440 106 S N -0.495 115.249 115.700 0.074 0.000 2.368 106 S HA -0.147 4.322 4.470 -0.001 0.000 0.225 106 S C 1.913 176.669 174.600 0.260 0.000 1.030 106 S CA 0.863 59.136 58.200 0.121 0.000 0.999 106 S CB -0.365 62.838 63.200 0.005 0.000 0.844 106 S HN 0.408 nan 8.310 nan 0.000 0.459 107 Y N 1.154 121.515 120.300 0.101 0.000 2.163 107 Y HA 0.022 4.571 4.550 -0.001 0.000 0.288 107 Y C 2.320 178.245 175.900 0.041 0.000 1.136 107 Y CA 0.647 58.785 58.100 0.064 0.000 1.147 107 Y CB -1.299 37.211 38.460 0.083 0.000 0.987 107 Y HN 0.320 nan 8.280 nan 0.000 0.509 108 L N -0.675 120.686 121.223 0.230 0.000 2.017 108 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 108 L C 2.269 179.163 176.870 0.040 0.000 1.073 108 L CA 1.551 56.453 54.840 0.104 0.000 0.745 108 L CB -1.240 40.813 42.059 -0.011 0.000 0.894 108 L HN 0.109 nan 8.230 nan 0.000 0.432 109 F N 0.460 120.301 119.950 -0.181 0.000 2.069 109 F HA -0.285 4.242 4.527 -0.001 0.000 0.298 109 F C 2.506 178.141 175.800 -0.274 0.000 1.113 109 F CA 2.222 59.885 58.000 -0.561 0.000 1.214 109 F CB -0.537 38.157 39.000 -0.509 0.000 0.978 109 F HN 0.249 nan 8.300 nan 0.000 0.474 110 Q N 0.057 119.788 119.800 -0.114 0.000 2.084 110 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 110 Q C 2.349 178.248 176.000 -0.169 0.000 0.978 110 Q CA 2.021 57.721 55.803 -0.171 0.000 0.844 110 Q CB -0.397 28.334 28.738 -0.011 0.000 0.898 110 Q HN 0.474 nan 8.270 nan 0.000 0.426 111 L N 0.191 121.342 121.223 -0.119 0.000 2.083 111 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 111 L C 2.227 179.002 176.870 -0.159 0.000 1.083 111 L CA 0.858 55.622 54.840 -0.127 0.000 0.752 111 L CB -0.328 41.673 42.059 -0.097 0.000 0.899 111 L HN 0.249 nan 8.230 nan 0.000 0.433 112 L N -0.944 120.168 121.223 -0.185 0.000 2.141 112 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 112 L C 2.645 179.373 176.870 -0.236 0.000 1.094 112 L CA 1.079 55.806 54.840 -0.188 0.000 0.763 112 L CB -0.362 41.589 42.059 -0.179 0.000 0.908 112 L HN 0.329 nan 8.230 nan 0.000 0.437 113 Q N -0.426 119.181 119.800 -0.322 0.000 2.079 113 Q HA -0.129 4.210 4.340 -0.001 0.000 0.200 113 Q C 2.329 178.146 176.000 -0.304 0.000 0.974 113 Q CA 1.414 57.054 55.803 -0.272 0.000 0.840 113 Q CB -0.366 28.202 28.738 -0.284 0.000 0.898 113 Q HN 0.588 nan 8.270 nan 0.000 0.430 114 G N 0.943 109.576 108.800 -0.278 0.000 2.421 114 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.216 114 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.216 114 G C 1.392 176.165 174.900 -0.211 0.000 1.171 114 G CA 0.398 45.300 45.100 -0.329 0.000 0.775 114 G HN 0.179 nan 8.290 nan 0.000 0.543 115 L N 0.513 121.612 121.223 -0.206 0.000 2.017 115 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 115 L C 3.448 180.101 176.870 -0.361 0.000 1.073 115 L CA 1.254 55.911 54.840 -0.306 0.000 0.745 115 L CB -0.454 41.408 42.059 -0.328 0.000 0.894 115 L HN 0.342 nan 8.230 nan 0.000 0.432 116 A N -0.440 122.260 122.820 -0.200 0.000 1.917 116 A HA -0.326 3.994 4.320 -0.001 0.000 0.219 116 A C 2.119 179.720 177.584 0.028 0.000 1.182 116 A CA 2.021 54.021 52.037 -0.061 0.000 0.633 116 A CB -0.958 18.029 19.000 -0.022 0.000 0.819 116 A HN 0.464 nan 8.150 nan 0.000 0.448 117 F N 0.062 119.905 119.950 -0.179 0.000 2.113 117 F HA -0.198 4.328 4.527 -0.001 0.000 0.297 117 F C 2.580 178.423 175.800 0.071 0.000 1.103 117 F CA 1.541 59.488 58.000 -0.089 0.000 1.248 117 F CB -0.511 38.236 39.000 -0.422 0.000 0.999 117 F HN 0.323 nan 8.300 nan 0.000 0.475 118 C N 0.220 119.637 119.300 0.195 0.000 2.367 118 C HA -0.287 4.173 4.460 -0.001 0.000 0.276 118 C C 2.710 177.896 174.990 0.328 0.000 1.195 118 C CA 1.905 61.069 59.018 0.242 0.000 1.756 118 C CB -1.763 26.125 27.740 0.246 0.000 2.046 118 C HN 0.547 nan 8.230 nan 0.000 0.453 119 H N 0.424 119.620 119.070 0.209 0.000 2.353 119 H HA -0.128 4.427 4.556 -0.001 0.000 0.300 119 H C 2.439 177.854 175.328 0.146 0.000 1.090 119 H CA 1.508 57.720 56.048 0.273 0.000 1.327 119 H CB -0.165 29.728 29.762 0.218 0.000 1.383 119 H HN 0.614 nan 8.280 nan 0.000 0.508 120 S N 0.446 116.240 115.700 0.157 0.000 2.515 120 S HA -0.121 4.349 4.470 -0.001 0.000 0.231 120 S C 0.884 175.303 174.600 -0.301 0.000 0.987 120 S CA 0.717 58.880 58.200 -0.061 0.000 0.936 120 S CB -0.266 62.864 63.200 -0.117 0.000 0.766 120 S HN 0.478 nan 8.310 nan 0.000 0.528 121 H N 1.964 120.918 119.070 -0.194 0.000 2.568 121 H HA 0.381 4.937 4.556 -0.001 0.000 0.302 121 H C 0.566 175.761 175.328 -0.221 0.000 1.065 121 H CA 0.069 55.986 56.048 -0.219 0.000 1.140 121 H CB -0.109 29.499 29.762 -0.257 0.000 1.474 121 H HN 0.533 nan 8.280 nan 0.000 0.545 122 R N -1.839 118.468 120.500 -0.321 0.000 3.502 122 R HA -0.158 4.181 4.340 -0.001 0.000 0.266 122 R C -1.470 174.507 176.300 -0.539 0.000 1.077 122 R CA 0.621 56.152 56.100 -0.947 0.000 0.718 122 R CB -3.140 26.647 30.300 -0.855 0.000 1.120 122 R HN 0.129 nan 8.270 nan 0.000 0.457 123 V N 0.909 120.872 119.914 0.083 0.000 2.448 123 V HA 0.469 4.589 4.120 -0.001 0.000 0.295 123 V C 0.306 176.762 176.094 0.604 0.000 1.025 123 V CA -0.860 61.640 62.300 0.333 0.000 0.859 123 V CB 1.906 33.908 31.823 0.298 0.000 0.988 123 V HN 0.335 nan 8.190 nan 0.000 0.431 124 L N 4.166 125.686 121.223 0.496 0.000 2.305 124 L HA 0.468 4.808 4.340 -0.001 0.000 0.284 124 L C 1.150 178.111 176.870 0.151 0.000 1.013 124 L CA -0.519 54.501 54.840 0.299 0.000 0.819 124 L CB 1.453 43.562 42.059 0.084 0.000 1.227 124 L HN 0.824 nan 8.230 nan 0.000 0.417 125 H N 5.140 124.237 119.070 0.045 0.000 2.307 125 H HA -0.012 4.543 4.556 -0.001 0.000 0.303 125 H C 1.056 176.255 175.328 -0.215 0.000 1.073 125 H CA 1.912 57.854 56.048 -0.177 0.000 1.338 125 H CB 0.594 30.190 29.762 -0.277 0.000 1.389 125 H HN 0.720 nan 8.280 nan 0.000 0.503 126 R N -0.862 119.644 120.500 0.011 0.000 3.426 126 R HA -0.165 4.174 4.340 -0.001 0.000 0.478 126 R C -0.643 175.645 176.300 -0.020 0.000 0.673 126 R CA 1.255 57.271 56.100 -0.140 0.000 1.455 126 R CB -1.281 28.786 30.300 -0.389 0.000 2.122 126 R HN 0.378 nan 8.270 nan 0.000 0.418 127 D N 0.348 120.854 120.400 0.176 0.000 3.100 127 D HA 0.258 4.897 4.640 -0.001 0.000 0.350 127 D C -0.765 175.569 176.300 0.056 0.000 1.310 127 D CA -0.172 53.888 54.000 0.099 0.000 0.741 127 D CB 0.361 41.168 40.800 0.012 0.000 1.248 127 D HN 0.105 nan 8.370 nan 0.000 0.527 128 L N 1.889 123.068 121.223 -0.075 0.000 2.410 128 L HA 0.325 4.664 4.340 -0.001 0.000 0.273 128 L C 0.539 177.222 176.870 -0.311 0.000 1.144 128 L CA 0.336 54.990 54.840 -0.310 0.000 0.863 128 L CB 0.408 42.292 42.059 -0.293 0.000 1.140 128 L HN 0.126 nan 8.230 nan 0.000 0.463 129 K N 2.270 122.433 120.400 -0.395 0.000 2.575 129 K HA 0.432 4.752 4.320 -0.001 0.000 0.279 129 K C -2.790 173.580 176.600 -0.384 0.000 0.969 129 K CA -1.646 54.272 56.287 -0.615 0.000 0.868 129 K CB 1.587 33.839 32.500 -0.414 0.000 1.457 129 K HN -0.080 nan 8.250 nan 0.000 0.426 130 P HA -0.186 nan 4.420 nan 0.000 0.217 130 P C 0.689 177.920 177.300 -0.114 0.000 1.148 130 P CA 1.374 64.384 63.100 -0.149 0.000 0.828 130 P CB 0.163 31.841 31.700 -0.037 0.000 0.783 131 Q N -1.193 118.540 119.800 -0.111 0.000 2.291 131 Q HA -0.060 4.279 4.340 -0.001 0.000 0.205 131 Q C 1.131 177.058 176.000 -0.122 0.000 0.970 131 Q CA 0.961 56.707 55.803 -0.095 0.000 0.876 131 Q CB -0.641 28.046 28.738 -0.085 0.000 0.935 131 Q HN 0.255 nan 8.270 nan 0.000 0.455 132 N N -0.393 118.216 118.700 -0.151 0.000 2.268 132 N HA 0.162 4.902 4.740 -0.001 0.000 0.204 132 N C -0.872 174.534 175.510 -0.174 0.000 1.124 132 N CA 0.240 53.199 53.050 -0.152 0.000 0.838 132 N CB 0.598 39.000 38.487 -0.142 0.000 0.994 132 N HN 0.174 nan 8.380 nan 0.000 0.489 133 L N 0.871 121.988 121.223 -0.177 0.000 2.362 133 L HA 0.528 4.867 4.340 -0.001 0.000 0.275 133 L C -0.640 176.117 176.870 -0.188 0.000 0.998 133 L CA -0.585 54.139 54.840 -0.193 0.000 0.820 133 L CB 2.164 44.099 42.059 -0.207 0.000 1.270 133 L HN -0.259 nan 8.230 nan 0.000 0.415 134 L N 4.885 125.987 121.223 -0.202 0.000 2.346 134 L HA 0.656 4.996 4.340 -0.001 0.000 0.276 134 L C -0.372 176.352 176.870 -0.244 0.000 1.006 134 L CA -0.710 54.005 54.840 -0.209 0.000 0.817 134 L CB 2.265 44.202 42.059 -0.203 0.000 1.272 134 L HN 0.558 nan 8.230 nan 0.000 0.421 135 I N 0.027 120.452 120.570 -0.242 0.000 2.740 135 I HA 0.665 4.835 4.170 -0.001 0.000 0.303 135 I C -0.950 175.062 176.117 -0.176 0.000 1.044 135 I CA -0.638 60.509 61.300 -0.255 0.000 1.064 135 I CB 2.131 39.931 38.000 -0.332 0.000 1.249 135 I HN 0.606 nan 8.210 nan 0.000 0.433 136 N N 1.390 120.006 118.700 -0.140 0.000 2.453 136 N HA 0.339 5.078 4.740 -0.001 0.000 0.290 136 N C 0.424 175.864 175.510 -0.117 0.000 1.250 136 N CA -0.194 52.793 53.050 -0.104 0.000 0.815 136 N CB 1.190 39.627 38.487 -0.084 0.000 1.381 136 N HN 0.763 nan 8.380 nan 0.000 0.510 137 T N -3.001 111.476 114.554 -0.130 0.000 2.995 137 T HA -0.005 4.344 4.350 -0.001 0.000 0.269 137 T C 0.369 175.012 174.700 -0.095 0.000 1.091 137 T CA 0.981 62.977 62.100 -0.172 0.000 1.128 137 T CB -0.304 68.442 68.868 -0.203 0.000 0.891 137 T HN 0.525 nan 8.240 nan 0.000 0.492 138 E N 1.359 121.524 120.200 -0.058 0.000 2.463 138 E HA 0.385 4.734 4.350 -0.001 0.000 0.191 138 E C 1.542 178.134 176.600 -0.013 0.000 1.083 138 E CA 0.399 56.780 56.400 -0.032 0.000 0.872 138 E CB -0.690 28.997 29.700 -0.022 0.000 0.966 138 E HN 0.657 nan 8.360 nan 0.000 0.491 139 G N -0.473 108.327 108.800 -0.000 0.000 2.175 139 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 139 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 139 G C 0.487 175.478 174.900 0.152 0.000 0.982 139 G CA -0.065 45.073 45.100 0.063 0.000 0.641 139 G HN 0.577 nan 8.290 nan 0.000 0.527 140 A N -0.342 122.518 122.820 0.066 0.000 2.322 140 A HA 0.833 5.152 4.320 -0.001 0.000 0.269 140 A C 0.111 177.665 177.584 -0.051 0.000 1.094 140 A CA 0.318 52.373 52.037 0.031 0.000 0.807 140 A CB 0.882 19.867 19.000 -0.025 0.000 1.047 140 A HN 1.414 nan 8.150 nan 0.000 0.487 141 I N -0.042 120.457 120.570 -0.118 0.000 2.769 141 I HA 0.587 4.757 4.170 -0.001 0.000 0.298 141 I C -1.114 174.900 176.117 -0.173 0.000 1.128 141 I CA -0.709 60.423 61.300 -0.280 0.000 1.031 141 I CB 1.996 39.635 38.000 -0.601 0.000 1.235 141 I HN 0.737 nan 8.210 nan 0.000 0.423 142 K N 6.808 127.105 120.400 -0.172 0.000 2.498 142 K HA 0.528 4.847 4.320 -0.001 0.000 0.254 142 K C -1.542 175.002 176.600 -0.093 0.000 0.933 142 K CA -0.757 55.469 56.287 -0.101 0.000 0.806 142 K CB 2.509 34.964 32.500 -0.075 0.000 1.301 142 K HN 0.459 nan 8.250 nan 0.000 0.432 143 L N 2.094 123.302 121.223 -0.026 0.000 2.416 143 L HA 0.525 4.865 4.340 -0.001 0.000 0.272 143 L C 0.155 177.128 176.870 0.172 0.000 1.161 143 L CA -0.122 54.724 54.840 0.010 0.000 0.845 143 L CB 0.810 42.916 42.059 0.078 0.000 1.119 143 L HN 0.782 nan 8.230 nan 0.000 0.464 144 A N 1.821 124.702 122.820 0.101 0.000 2.564 144 A HA 0.581 4.900 4.320 -0.001 0.000 0.288 144 A C -0.711 176.966 177.584 0.156 0.000 1.164 144 A CA -0.387 51.742 52.037 0.154 0.000 0.712 144 A CB 1.412 20.357 19.000 -0.091 0.000 1.303 144 A HN 0.741 nan 8.150 nan 0.000 0.418 145 D N -1.331 119.151 120.400 0.137 0.000 3.515 145 D HA -0.136 4.503 4.640 -0.001 0.000 0.247 145 D C -0.960 175.320 176.300 -0.033 0.000 1.084 145 D CA 0.550 54.565 54.000 0.025 0.000 1.030 145 D CB -1.141 39.607 40.800 -0.087 0.000 0.946 145 D HN 0.422 nan 8.370 nan 0.000 0.420 146 F N 0.258 120.160 119.950 -0.080 0.000 2.713 146 F HA 0.359 4.886 4.527 -0.001 0.000 0.294 146 F C 2.183 177.915 175.800 -0.113 0.000 1.152 146 F CA 0.278 58.178 58.000 -0.166 0.000 1.385 146 F CB 0.483 39.460 39.000 -0.039 0.000 0.981 146 F HN 0.322 nan 8.300 nan 0.000 0.514 147 G N -0.195 108.591 108.800 -0.023 0.000 2.422 147 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.218 147 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.218 147 G C 1.443 176.330 174.900 -0.022 0.000 1.140 147 G CA 0.475 45.566 45.100 -0.014 0.000 0.775 147 G HN 0.405 nan 8.290 nan 0.000 0.545 148 L N 0.622 121.769 121.223 -0.128 0.000 2.640 148 L HA 0.408 4.747 4.340 -0.001 0.000 0.230 148 L C 1.597 178.369 176.870 -0.163 0.000 1.123 148 L CA -0.536 54.237 54.840 -0.112 0.000 0.900 148 L CB 0.193 42.164 42.059 -0.146 0.000 1.146 148 L HN 0.190 nan 8.230 nan 0.000 0.484 149 A N 0.876 123.584 122.820 -0.186 0.000 2.466 149 A HA 0.460 4.779 4.320 -0.001 0.000 0.238 149 A C 0.056 177.654 177.584 0.024 0.000 1.074 149 A CA 0.213 52.182 52.037 -0.114 0.000 0.774 149 A CB 0.259 19.284 19.000 0.041 0.000 1.015 149 A HN 0.198 nan 8.150 nan 0.000 0.498 150 R N -0.177 120.360 120.500 0.063 0.000 2.673 150 R HA 0.586 4.925 4.340 -0.001 0.000 0.281 150 R C -0.649 175.764 176.300 0.188 0.000 0.991 150 R CA -0.355 55.816 56.100 0.118 0.000 0.896 150 R CB 1.787 32.145 30.300 0.097 0.000 1.201 150 R HN 0.897 nan 8.270 nan 0.000 0.457 151 A N 2.708 125.620 122.820 0.152 0.000 2.366 151 A HA 0.450 4.769 4.320 -0.001 0.000 0.272 151 A C 0.077 177.760 177.584 0.165 0.000 1.135 151 A CA -0.351 51.747 52.037 0.102 0.000 0.804 151 A CB -0.367 18.660 19.000 0.044 0.000 1.064 151 A HN 0.678 nan 8.150 nan 0.000 0.499 152 F N 1.438 121.418 119.950 0.051 0.000 2.881 152 F HA 0.487 5.013 4.527 -0.001 0.000 0.343 152 F C 1.078 176.890 175.800 0.020 0.000 1.233 152 F CA -0.411 57.614 58.000 0.041 0.000 1.262 152 F CB -0.109 38.911 39.000 0.034 0.000 0.980 152 F HN 0.481 nan 8.300 nan 0.000 0.506 153 G N 0.497 109.247 108.800 -0.084 0.000 2.462 153 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.220 153 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.220 153 G C 0.291 175.206 174.900 0.024 0.000 1.121 153 G CA 1.000 46.057 45.100 -0.071 0.000 0.758 153 G HN 0.342 nan 8.290 nan 0.000 0.559 154 V N 0.881 120.840 119.914 0.075 0.000 2.823 154 V HA 0.473 4.593 4.120 -0.001 0.000 0.312 154 V C -2.181 173.987 176.094 0.124 0.000 1.072 154 V CA -2.017 60.329 62.300 0.077 0.000 0.937 154 V CB 2.588 34.447 31.823 0.061 0.000 1.013 154 V HN -0.024 nan 8.190 nan 0.000 0.430 155 P HA 0.106 nan 4.420 nan 0.000 0.266 155 P C -0.867 176.582 177.300 0.248 0.000 1.195 155 P CA 0.121 63.245 63.100 0.040 0.000 0.768 155 P CB 0.337 31.791 31.700 -0.411 0.000 0.838 156 V N 5.016 125.125 119.914 0.325 0.000 2.385 156 V HA 0.205 4.324 4.120 -0.001 0.000 0.269 156 V C 1.008 177.400 176.094 0.495 0.000 1.043 156 V CA -0.372 62.163 62.300 0.392 0.000 0.906 156 V CB 0.221 32.245 31.823 0.336 0.000 0.995 156 V HN 0.453 nan 8.190 nan 0.000 0.467 157 R N 2.511 123.253 120.500 0.404 0.000 2.491 157 R HA 0.270 4.609 4.340 -0.001 0.000 0.283 157 R C 0.384 176.835 176.300 0.252 0.000 1.072 157 R CA -0.074 56.142 56.100 0.194 0.000 1.048 157 R CB 0.572 30.944 30.300 0.119 0.000 0.983 157 R HN 0.665 nan 8.270 nan 0.000 0.450 158 T N 2.974 117.499 114.554 -0.047 0.000 2.907 158 T HA 0.146 4.495 4.350 -0.001 0.000 0.298 158 T C -0.604 174.185 174.700 0.147 0.000 1.017 158 T CA -0.183 61.802 62.100 -0.192 0.000 1.118 158 T CB 0.199 68.775 68.868 -0.486 0.000 0.948 158 T HN 0.173 nan 8.240 nan 0.000 0.531 159 Y N 2.964 123.242 120.300 -0.037 0.000 2.393 159 Y HA 0.194 4.744 4.550 -0.001 0.000 0.338 159 Y C 1.509 177.329 175.900 -0.133 0.000 1.029 159 Y CA -1.476 56.615 58.100 -0.015 0.000 1.239 159 Y CB -0.230 38.281 38.460 0.086 0.000 1.170 159 Y HN 0.599 nan 8.280 nan 0.000 0.515 160 T N 2.816 117.317 114.554 -0.088 0.000 2.758 160 T HA -0.032 4.317 4.350 -0.001 0.000 0.281 160 T C 0.156 174.693 174.700 -0.271 0.000 0.963 160 T CA -0.373 61.500 62.100 -0.378 0.000 1.201 160 T CB -0.577 68.110 68.868 -0.301 0.000 0.906 160 T HN 0.765 nan 8.240 nan 0.000 0.528 161 H N 0.808 119.912 119.070 0.056 0.000 2.355 161 H HA -0.202 4.354 4.556 -0.001 0.000 0.324 161 H C 0.608 175.977 175.328 0.067 0.000 1.015 161 H CA 1.081 57.159 56.048 0.051 0.000 1.101 161 H CB -1.787 27.991 29.762 0.027 0.000 1.555 161 H HN 1.027 nan 8.280 nan 0.000 0.386 162 E N -0.713 119.583 120.200 0.161 0.000 2.766 162 E HA 0.432 4.782 4.350 -0.001 0.000 0.261 162 E C -0.180 176.490 176.600 0.117 0.000 1.427 162 E CA -0.735 55.757 56.400 0.153 0.000 1.085 162 E CB 0.886 30.720 29.700 0.224 0.000 1.074 162 E HN 0.071 nan 8.360 nan 0.000 0.651 163 V N 1.652 121.624 119.914 0.096 0.000 2.305 163 V HA 0.447 4.566 4.120 -0.001 0.000 0.275 163 V C -0.746 175.374 176.094 0.043 0.000 1.020 163 V CA -0.027 62.309 62.300 0.061 0.000 0.811 163 V CB 0.361 32.211 31.823 0.044 0.000 1.031 163 V HN 0.630 nan 8.190 nan 0.000 0.439 164 V N 2.240 122.173 119.914 0.033 0.000 3.187 164 V HA 0.672 4.791 4.120 -0.001 0.000 0.303 164 V C -0.045 176.038 176.094 -0.018 0.000 1.529 164 V CA -0.500 61.804 62.300 0.007 0.000 1.042 164 V CB 1.545 33.382 31.823 0.024 0.000 1.089 164 V HN 0.678 nan 8.190 nan 0.000 0.471 165 T N -0.315 114.205 114.554 -0.057 0.000 2.916 165 T HA 0.470 4.820 4.350 -0.001 0.000 0.303 165 T C 0.575 175.283 174.700 0.013 0.000 1.025 165 T CA 0.009 62.034 62.100 -0.125 0.000 1.142 165 T CB 0.437 69.165 68.868 -0.234 0.000 0.947 165 T HN 0.715 nan 8.240 nan 0.000 0.544 166 L N 1.613 122.859 121.223 0.038 0.000 2.616 166 L HA 0.223 4.562 4.340 -0.001 0.000 0.229 166 L C 1.617 178.641 176.870 0.257 0.000 1.110 166 L CA -0.322 54.611 54.840 0.155 0.000 0.884 166 L CB -0.095 42.053 42.059 0.148 0.000 1.115 166 L HN 0.704 nan 8.230 nan 0.000 0.481 167 W N -0.070 121.186 121.300 -0.073 0.000 2.392 167 W HA -0.161 4.499 4.660 -0.001 0.000 0.279 167 W C 1.526 177.819 176.519 -0.378 0.000 1.225 167 W CA 0.673 57.831 57.345 -0.312 0.000 1.233 167 W CB -0.653 28.407 29.460 -0.667 0.000 1.122 167 W HN 0.181 nan 8.180 nan 0.000 0.561 168 Y N -0.895 119.666 120.300 0.435 0.000 2.584 168 Y HA 0.260 4.809 4.550 -0.001 0.000 0.254 168 Y C 1.188 177.343 175.900 0.424 0.000 1.177 168 Y CA -0.710 57.635 58.100 0.409 0.000 1.216 168 Y CB -0.458 38.167 38.460 0.275 0.000 1.172 168 Y HN -0.310 nan 8.280 nan 0.000 0.529 169 R N 1.629 122.356 120.500 0.380 0.000 2.390 169 R HA 0.629 4.968 4.340 -0.001 0.000 0.291 169 R C 0.028 176.302 176.300 -0.044 0.000 1.070 169 R CA -0.296 55.928 56.100 0.206 0.000 1.014 169 R CB 0.612 30.990 30.300 0.130 0.000 1.007 169 R HN 0.191 nan 8.270 nan 0.000 0.466 170 A N 5.772 128.447 122.820 -0.242 0.000 2.407 170 A HA 0.273 4.593 4.320 -0.001 0.000 0.248 170 A C -1.690 175.537 177.584 -0.593 0.000 1.082 170 A CA -1.445 50.095 52.037 -0.829 0.000 0.785 170 A CB 0.307 19.063 19.000 -0.407 0.000 1.020 170 A HN 0.770 nan 8.150 nan 0.000 0.489 171 P HA -0.181 nan 4.420 nan 0.000 0.217 171 P C 1.067 178.409 177.300 0.069 0.000 1.151 171 P CA 1.470 64.408 63.100 -0.269 0.000 0.828 171 P CB 0.051 31.668 31.700 -0.138 0.000 0.788 172 E N 0.712 120.975 120.200 0.104 0.000 2.118 172 E HA -0.171 4.179 4.350 -0.001 0.000 0.195 172 E C 1.998 178.649 176.600 0.085 0.000 0.992 172 E CA 1.178 57.746 56.400 0.279 0.000 0.804 172 E CB -1.355 28.492 29.700 0.245 0.000 0.741 172 E HN 0.236 nan 8.360 nan 0.000 0.458 173 I N 1.429 121.986 120.570 -0.023 0.000 2.252 173 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 173 I C 2.665 178.766 176.117 -0.026 0.000 1.102 173 I CA 0.941 62.198 61.300 -0.071 0.000 1.385 173 I CB -0.330 37.632 38.000 -0.064 0.000 1.064 173 I HN 0.007 nan 8.210 nan 0.000 0.414 174 L N -0.551 120.666 121.223 -0.009 0.000 2.141 174 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 174 L C 2.045 178.953 176.870 0.063 0.000 1.094 174 L CA 1.125 55.974 54.840 0.014 0.000 0.763 174 L CB -0.386 41.657 42.059 -0.026 0.000 0.908 174 L HN 0.236 nan 8.230 nan 0.000 0.437 175 L N -0.657 120.623 121.223 0.096 0.000 2.592 175 L HA 0.194 4.534 4.340 -0.001 0.000 0.227 175 L C 1.151 178.062 176.870 0.069 0.000 1.127 175 L CA 0.475 55.392 54.840 0.129 0.000 0.884 175 L CB -0.022 42.126 42.059 0.147 0.000 1.065 175 L HN 0.451 nan 8.230 nan 0.000 0.457 176 G N -0.078 108.741 108.800 0.031 0.000 2.135 176 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.183 176 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.183 176 G C 0.393 175.264 174.900 -0.048 0.000 1.004 176 G CA -0.182 44.911 45.100 -0.010 0.000 0.677 176 G HN 0.388 nan 8.290 nan 0.000 0.512 177 C N -0.468 118.809 119.300 -0.039 0.000 2.741 177 C HA 0.610 5.069 4.460 -0.001 0.000 0.403 177 C C 1.961 176.858 174.990 -0.155 0.000 1.282 177 C CA 0.566 59.553 59.018 -0.052 0.000 2.053 177 C CB 1.082 28.826 27.740 0.007 0.000 2.731 177 C HN 0.619 nan 8.230 nan 0.000 0.680 178 K N 0.244 120.526 120.400 -0.197 0.000 2.314 178 K HA 0.111 4.431 4.320 -0.001 0.000 0.198 178 K C -0.441 175.789 176.600 -0.617 0.000 1.045 178 K CA 0.591 56.631 56.287 -0.411 0.000 0.988 178 K CB 0.070 32.281 32.500 -0.482 0.000 0.783 178 K HN 0.810 nan 8.250 nan 0.000 0.484 179 Y N -0.448 119.799 120.300 -0.089 0.000 2.446 179 Y HA 0.285 4.835 4.550 -0.001 0.000 0.345 179 Y C -0.534 175.293 175.900 -0.122 0.000 0.984 179 Y CA -1.295 56.764 58.100 -0.069 0.000 1.058 179 Y CB 0.912 39.373 38.460 0.002 0.000 1.220 179 Y HN -0.139 nan 8.280 nan 0.000 0.455 180 Y N 1.218 121.587 120.300 0.115 0.000 2.357 180 Y HA 0.369 4.918 4.550 -0.001 0.000 0.340 180 Y C 0.888 176.756 175.900 -0.053 0.000 1.260 180 Y CA 0.413 58.516 58.100 0.005 0.000 1.425 180 Y CB 0.995 39.426 38.460 -0.048 0.000 1.326 180 Y HN 0.640 nan 8.280 nan 0.000 0.580 181 S N -1.783 113.950 115.700 0.055 0.000 2.697 181 S HA 0.229 4.698 4.470 -0.001 0.000 0.289 181 S C 0.696 175.141 174.600 -0.258 0.000 1.149 181 S CA -0.216 57.884 58.200 -0.166 0.000 0.850 181 S CB 0.993 64.126 63.200 -0.112 0.000 1.151 181 S HN 0.734 nan 8.310 nan 0.000 0.491 182 T N -1.299 112.967 114.554 -0.481 0.000 2.897 182 T HA -0.074 4.275 4.350 -0.001 0.000 0.271 182 T C 1.986 176.589 174.700 -0.162 0.000 1.084 182 T CA 1.406 63.164 62.100 -0.569 0.000 1.123 182 T CB -1.095 67.252 68.868 -0.869 0.000 0.865 182 T HN 1.095 nan 8.240 nan 0.000 0.496 183 A N 1.914 124.691 122.820 -0.072 0.000 2.024 183 A HA 0.012 4.331 4.320 -0.001 0.000 0.220 183 A C 2.726 180.387 177.584 0.128 0.000 1.164 183 A CA 1.866 53.932 52.037 0.048 0.000 0.643 183 A CB -1.201 17.812 19.000 0.023 0.000 0.806 183 A HN 0.899 nan 8.150 nan 0.000 0.451 184 V N -1.794 118.182 119.914 0.103 0.000 2.407 184 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 184 V C 1.712 177.941 176.094 0.225 0.000 1.055 184 V CA 2.564 64.965 62.300 0.168 0.000 1.049 184 V CB -0.804 31.124 31.823 0.175 0.000 0.662 184 V HN 0.422 nan 8.190 nan 0.000 0.455 185 D N 0.444 120.958 120.400 0.190 0.000 2.144 185 D HA -0.027 4.612 4.640 -0.001 0.000 0.200 185 D C 2.211 178.635 176.300 0.207 0.000 0.978 185 D CA 1.410 55.533 54.000 0.205 0.000 0.833 185 D CB -0.090 40.882 40.800 0.286 0.000 0.961 185 D HN 0.432 nan 8.370 nan 0.000 0.470 186 I N 0.398 121.109 120.570 0.234 0.000 2.315 186 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 186 I C 2.331 178.584 176.117 0.226 0.000 1.117 186 I CA 0.611 62.031 61.300 0.200 0.000 1.404 186 I CB -0.802 37.311 38.000 0.188 0.000 1.071 186 I HN 0.277 nan 8.210 nan 0.000 0.419 187 W N 2.031 123.398 121.300 0.112 0.000 2.338 187 W HA -0.221 4.438 4.660 -0.001 0.000 0.304 187 W C 2.472 179.099 176.519 0.180 0.000 1.212 187 W CA 1.710 59.135 57.345 0.133 0.000 1.264 187 W CB -0.232 29.297 29.460 0.114 0.000 1.142 187 W HN 0.083 nan 8.180 nan 0.000 0.512 188 S N 1.168 117.096 115.700 0.379 0.000 2.356 188 S HA -0.204 4.266 4.470 -0.001 0.000 0.223 188 S C 1.724 176.415 174.600 0.151 0.000 1.032 188 S CA 1.408 59.795 58.200 0.311 0.000 1.005 188 S CB -0.795 62.547 63.200 0.236 0.000 0.867 188 S HN 0.103 nan 8.310 nan 0.000 0.449 189 L N 1.955 123.235 121.223 0.095 0.000 2.042 189 L HA -0.039 4.301 4.340 -0.001 0.000 0.210 189 L C 2.500 179.431 176.870 0.103 0.000 1.076 189 L CA 1.849 56.728 54.840 0.064 0.000 0.749 189 L CB -1.674 40.412 42.059 0.046 0.000 0.893 189 L HN 0.373 nan 8.230 nan 0.000 0.432 190 G N -1.361 107.474 108.800 0.058 0.000 2.529 190 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.219 190 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.219 190 G C 1.733 176.612 174.900 -0.035 0.000 1.177 190 G CA 1.229 46.336 45.100 0.012 0.000 0.773 190 G HN 0.506 nan 8.290 nan 0.000 0.573 191 C N 0.246 119.494 119.300 -0.087 0.000 2.403 191 C HA -0.011 4.448 4.460 -0.001 0.000 0.277 191 C C 2.859 177.927 174.990 0.131 0.000 1.248 191 C CA 0.695 59.717 59.018 0.006 0.000 1.762 191 C CB -1.008 26.891 27.740 0.266 0.000 2.014 191 C HN 0.480 nan 8.230 nan 0.000 0.486 192 I N -0.572 120.108 120.570 0.183 0.000 2.406 192 I HA -0.111 4.059 4.170 -0.001 0.000 0.249 192 I C 2.406 178.648 176.117 0.208 0.000 1.122 192 I CA 0.938 62.341 61.300 0.172 0.000 1.431 192 I CB -0.514 37.525 38.000 0.065 0.000 1.087 192 I HN 0.223 nan 8.210 nan 0.000 0.424 193 F N 2.518 122.482 119.950 0.023 0.000 2.046 193 F HA -0.274 4.252 4.527 -0.001 0.000 0.297 193 F C 2.525 178.314 175.800 -0.018 0.000 1.123 193 F CA 1.518 59.533 58.000 0.026 0.000 1.199 193 F CB -0.966 38.036 39.000 0.003 0.000 0.972 193 F HN 0.044 nan 8.300 nan 0.000 0.474 194 A N -0.138 122.587 122.820 -0.158 0.000 1.948 194 A HA -0.285 4.035 4.320 -0.001 0.000 0.220 194 A C 2.276 179.751 177.584 -0.182 0.000 1.177 194 A CA 1.941 53.782 52.037 -0.327 0.000 0.636 194 A CB -1.125 17.642 19.000 -0.387 0.000 0.815 194 A HN 0.614 nan 8.150 nan 0.000 0.449 195 E N -0.700 119.459 120.200 -0.068 0.000 2.077 195 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 195 E C 2.041 178.650 176.600 0.015 0.000 0.989 195 E CA 1.334 57.722 56.400 -0.020 0.000 0.800 195 E CB -0.216 29.535 29.700 0.084 0.000 0.746 195 E HN 0.663 nan 8.360 nan 0.000 0.452 196 M N -0.066 119.583 119.600 0.081 0.000 2.149 196 M HA -0.174 4.305 4.480 -0.001 0.000 0.261 196 M C 2.213 178.544 176.300 0.052 0.000 1.064 196 M CA 1.106 56.472 55.300 0.110 0.000 1.102 196 M CB 0.051 32.787 32.600 0.227 0.000 1.369 196 M HN 0.110 nan 8.290 nan 0.000 0.408 197 V N -0.399 119.514 119.914 -0.002 0.000 2.407 197 V HA -0.156 3.963 4.120 -0.001 0.000 0.245 197 V C 2.374 178.420 176.094 -0.080 0.000 1.041 197 V CA 2.136 64.406 62.300 -0.048 0.000 1.040 197 V CB -0.632 31.099 31.823 -0.153 0.000 0.671 197 V HN 0.611 nan 8.190 nan 0.000 0.455 198 T N -3.294 111.191 114.554 -0.114 0.000 3.086 198 T HA 0.123 4.472 4.350 -0.001 0.000 0.250 198 T C 1.086 175.730 174.700 -0.095 0.000 1.074 198 T CA 0.078 62.104 62.100 -0.123 0.000 0.988 198 T CB -0.019 68.746 68.868 -0.173 0.000 0.988 198 T HN 0.469 nan 8.240 nan 0.000 0.530 199 R N 0.220 120.679 120.500 -0.069 0.000 3.954 199 R HA -0.157 4.182 4.340 -0.001 0.000 0.422 199 R C 0.125 176.394 176.300 -0.053 0.000 1.091 199 R CA 1.405 57.474 56.100 -0.053 0.000 1.168 199 R CB -1.830 28.437 30.300 -0.055 0.000 1.752 199 R HN 0.805 nan 8.270 nan 0.000 0.547 200 R N -0.807 119.645 120.500 -0.080 0.000 2.739 200 R HA 0.730 5.069 4.340 -0.001 0.000 0.271 200 R C -0.988 175.227 176.300 -0.142 0.000 1.010 200 R CA -0.270 55.773 56.100 -0.095 0.000 0.897 200 R CB 1.290 31.517 30.300 -0.120 0.000 1.236 200 R HN 0.038 nan 8.270 nan 0.000 0.466 201 A N 1.700 124.413 122.820 -0.179 0.000 2.498 201 A HA 0.152 4.472 4.320 -0.001 0.000 0.239 201 A C 0.723 178.073 177.584 -0.389 0.000 1.068 201 A CA -0.479 51.403 52.037 -0.258 0.000 0.766 201 A CB 0.319 19.009 19.000 -0.517 0.000 1.003 201 A HN 0.724 nan 8.150 nan 0.000 0.497 202 L N 1.448 122.403 121.223 -0.446 0.000 2.095 202 L HA 0.251 4.591 4.340 -0.001 0.000 0.204 202 L C -0.002 176.399 176.870 -0.783 0.000 1.080 202 L CA 1.699 56.107 54.840 -0.721 0.000 0.759 202 L CB -0.198 41.237 42.059 -1.040 0.000 0.914 202 L HN 0.583 nan 8.230 nan 0.000 0.439 203 F N 1.127 120.892 119.950 -0.308 0.000 2.550 203 F HA 0.422 4.949 4.527 -0.001 0.000 0.348 203 F C -2.250 173.223 175.800 -0.545 0.000 1.219 203 F CA -2.933 54.895 58.000 -0.287 0.000 1.203 203 F CB 0.185 39.128 39.000 -0.095 0.000 1.436 203 F HN -0.021 nan 8.300 nan 0.000 0.541 204 P HA 0.216 nan 4.420 nan 0.000 0.247 204 P C 0.507 177.547 177.300 -0.434 0.000 1.756 204 P CA 0.192 62.485 63.100 -1.346 0.000 1.117 204 P CB 0.720 31.686 31.700 -1.222 0.000 1.869 205 G N 1.609 110.367 108.800 -0.071 0.000 2.448 205 G HA2 0.222 4.181 3.960 -0.001 0.000 0.285 205 G HA3 0.222 4.181 3.960 -0.001 0.000 0.285 205 G C 0.102 175.166 174.900 0.272 0.000 1.176 205 G CA -0.389 44.783 45.100 0.120 0.000 0.852 205 G HN 0.145 nan 8.290 nan 0.000 0.530 206 D N -1.008 119.485 120.400 0.156 0.000 2.379 206 D HA 0.159 4.799 4.640 -0.001 0.000 0.208 206 D C 1.157 177.503 176.300 0.077 0.000 1.065 206 D CA 0.664 54.745 54.000 0.135 0.000 0.848 206 D CB 0.690 41.543 40.800 0.088 0.000 0.949 206 D HN 0.484 nan 8.370 nan 0.000 0.509 207 S N -1.648 114.084 115.700 0.054 0.000 2.611 207 S HA 0.279 4.748 4.470 -0.001 0.000 0.268 207 S C 0.633 175.237 174.600 0.007 0.000 1.156 207 S CA -0.768 57.444 58.200 0.020 0.000 0.817 207 S CB 1.825 65.016 63.200 -0.015 0.000 1.122 207 S HN -0.194 nan 8.310 nan 0.000 0.466 208 E N -0.027 120.174 120.200 0.001 0.000 2.086 208 E HA -0.178 4.172 4.350 -0.001 0.000 0.200 208 E C 1.620 178.181 176.600 -0.064 0.000 1.012 208 E CA 1.823 58.217 56.400 -0.010 0.000 0.812 208 E CB -0.289 29.422 29.700 0.017 0.000 0.743 208 E HN 0.580 nan 8.360 nan 0.000 0.453 209 I N 0.827 121.334 120.570 -0.106 0.000 2.439 209 I HA -0.195 3.975 4.170 -0.001 0.000 0.251 209 I C 1.764 177.707 176.117 -0.289 0.000 1.139 209 I CA 1.352 62.520 61.300 -0.220 0.000 1.438 209 I CB 0.050 37.885 38.000 -0.275 0.000 1.085 209 I HN -0.004 nan 8.210 nan 0.000 0.427 210 D N -0.565 119.731 120.400 -0.173 0.000 2.144 210 D HA -0.247 4.393 4.640 -0.001 0.000 0.200 210 D C 2.135 178.415 176.300 -0.033 0.000 0.978 210 D CA 0.996 54.940 54.000 -0.094 0.000 0.833 210 D CB 0.006 40.786 40.800 -0.033 0.000 0.961 210 D HN 0.285 nan 8.370 nan 0.000 0.470 211 Q N 0.168 119.941 119.800 -0.044 0.000 2.030 211 Q HA -0.118 4.221 4.340 -0.001 0.000 0.204 211 Q C 2.213 178.107 176.000 -0.176 0.000 0.986 211 Q CA 1.434 57.205 55.803 -0.053 0.000 0.843 211 Q CB -0.582 28.150 28.738 -0.010 0.000 0.904 211 Q HN 0.391 nan 8.270 nan 0.000 0.420 212 L N -0.748 120.319 121.223 -0.260 0.000 2.012 212 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 212 L C 2.161 178.596 176.870 -0.725 0.000 1.073 212 L CA 1.183 55.666 54.840 -0.594 0.000 0.748 212 L CB -0.413 41.289 42.059 -0.595 0.000 0.891 212 L HN 0.286 nan 8.230 nan 0.000 0.431 213 F N 0.091 119.719 119.950 -0.535 0.000 2.186 213 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 213 F C 2.675 178.495 175.800 0.032 0.000 1.090 213 F CA 1.126 59.018 58.000 -0.181 0.000 1.307 213 F CB -0.665 38.343 39.000 0.013 0.000 1.019 213 F HN -0.071 nan 8.300 nan 0.000 0.489 214 R N 0.068 120.647 120.500 0.131 0.000 2.105 214 R HA -0.144 4.196 4.340 -0.001 0.000 0.239 214 R C 2.268 178.628 176.300 0.100 0.000 1.135 214 R CA 1.410 57.595 56.100 0.142 0.000 0.967 214 R CB -0.533 29.847 30.300 0.132 0.000 0.861 214 R HN 0.265 nan 8.270 nan 0.000 0.442 215 I N -0.515 119.911 120.570 -0.240 0.000 2.252 215 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 215 I C 1.463 177.675 176.117 0.159 0.000 1.102 215 I CA 0.954 61.988 61.300 -0.445 0.000 1.385 215 I CB -0.194 37.498 38.000 -0.514 0.000 1.064 215 I HN 0.073 nan 8.210 nan 0.000 0.414 216 F N 1.606 121.647 119.950 0.152 0.000 2.171 216 F HA -0.162 4.365 4.527 -0.001 0.000 0.300 216 F C 2.607 178.648 175.800 0.401 0.000 1.090 216 F CA 1.225 59.370 58.000 0.242 0.000 1.293 216 F CB -1.053 37.935 39.000 -0.019 0.000 1.013 216 F HN 0.163 nan 8.300 nan 0.000 0.486 217 R N -1.245 119.604 120.500 0.582 0.000 2.280 217 R HA 0.002 4.341 4.340 -0.001 0.000 0.207 217 R C 1.477 177.871 176.300 0.157 0.000 1.043 217 R CA 1.543 57.794 56.100 0.253 0.000 1.006 217 R CB -1.120 29.107 30.300 -0.122 0.000 0.885 217 R HN 0.065 nan 8.270 nan 0.000 0.467 218 T N 0.641 115.347 114.554 0.252 0.000 3.004 218 T HA 0.241 4.590 4.350 -0.001 0.000 0.243 218 T C 1.386 176.202 174.700 0.193 0.000 1.020 218 T CA 0.488 62.700 62.100 0.188 0.000 1.145 218 T CB 0.143 69.195 68.868 0.307 0.000 0.876 218 T HN 0.089 nan 8.240 nan 0.000 0.449 219 L N 0.696 122.093 121.223 0.290 0.000 2.607 219 L HA 0.406 4.745 4.340 -0.001 0.000 0.228 219 L C 1.087 178.186 176.870 0.382 0.000 1.123 219 L CA -0.278 54.736 54.840 0.289 0.000 0.890 219 L CB -0.344 41.813 42.059 0.164 0.000 1.103 219 L HN 0.414 nan 8.230 nan 0.000 0.468 220 G N 0.326 109.361 108.800 0.392 0.000 2.721 220 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.686 220 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.686 220 G C -0.283 174.789 174.900 0.287 0.000 1.236 220 G CA -0.821 44.480 45.100 0.334 0.000 0.786 220 G HN -0.045 nan 8.290 nan 0.000 0.616 221 T N 4.866 119.409 114.554 -0.018 0.000 2.814 221 T HA 0.509 4.859 4.350 -0.001 0.000 0.297 221 T C -1.330 173.147 174.700 -0.371 0.000 0.956 221 T CA 0.012 61.805 62.100 -0.512 0.000 1.123 221 T CB 1.268 69.781 68.868 -0.591 0.000 0.902 221 T HN 0.641 nan 8.240 nan 0.000 0.528 222 P HA 0.286 nan 4.420 nan 0.000 0.275 222 P C -0.891 176.252 177.300 -0.261 0.000 1.228 222 P CA -0.413 62.402 63.100 -0.475 0.000 0.786 222 P CB 0.899 32.141 31.700 -0.764 0.000 0.927 223 D N 0.085 120.401 120.400 -0.140 0.000 2.727 223 D HA 0.169 4.808 4.640 -0.001 0.000 0.264 223 D C 0.808 177.054 176.300 -0.090 0.000 1.101 223 D CA -0.542 53.379 54.000 -0.132 0.000 1.122 223 D CB 0.264 41.017 40.800 -0.078 0.000 1.390 223 D HN 0.134 nan 8.370 nan 0.000 0.606 224 E N -0.561 119.579 120.200 -0.100 0.000 2.274 224 E HA -0.022 4.327 4.350 -0.001 0.000 0.194 224 E C 1.997 178.605 176.600 0.014 0.000 0.996 224 E CA 0.440 56.799 56.400 -0.068 0.000 0.840 224 E CB -0.032 29.615 29.700 -0.089 0.000 0.772 224 E HN 0.319 nan 8.360 nan 0.000 0.491 225 V N 0.935 120.861 119.914 0.020 0.000 2.270 225 V HA -0.211 3.909 4.120 -0.001 0.000 0.245 225 V C 2.538 178.692 176.094 0.101 0.000 1.043 225 V CA 1.325 63.656 62.300 0.051 0.000 1.014 225 V CB -0.515 31.331 31.823 0.037 0.000 0.645 225 V HN 0.064 nan 8.190 nan 0.000 0.447 226 V N -2.000 117.982 119.914 0.114 0.000 2.407 226 V HA -0.174 3.946 4.120 -0.001 0.000 0.248 226 V C 0.862 177.143 176.094 0.311 0.000 1.055 226 V CA 1.479 63.887 62.300 0.179 0.000 1.049 226 V CB -0.302 31.618 31.823 0.161 0.000 0.662 226 V HN 0.745 nan 8.190 nan 0.000 0.455 227 W N 1.517 122.831 121.300 0.023 0.000 2.409 227 W HA 0.458 5.117 4.660 -0.001 0.000 0.285 227 W C -3.262 173.243 176.519 -0.024 0.000 1.030 227 W CA -3.456 53.908 57.345 0.032 0.000 1.330 227 W CB 0.620 30.087 29.460 0.011 0.000 1.236 227 W HN 0.043 nan 8.180 nan 0.000 0.341 228 P HA 0.271 nan 4.420 nan 0.000 0.264 228 P C 0.871 178.154 177.300 -0.029 0.000 1.193 228 P CA 2.444 65.584 63.100 0.068 0.000 0.763 228 P CB 0.921 32.675 31.700 0.091 0.000 0.810 229 G N 1.843 110.541 108.800 -0.170 0.000 2.259 229 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.217 229 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.217 229 G C 1.058 175.681 174.900 -0.462 0.000 1.001 229 G CA 0.149 45.106 45.100 -0.238 0.000 0.627 229 G HN 0.495 nan 8.290 nan 0.000 0.501 230 V N 2.204 121.684 119.914 -0.725 0.000 2.324 230 V HA -0.141 3.978 4.120 -0.001 0.000 0.250 230 V C 3.011 178.561 176.094 -0.906 0.000 1.060 230 V CA 4.082 65.751 62.300 -1.052 0.000 1.042 230 V CB -0.592 30.529 31.823 -1.169 0.000 0.650 230 V HN 1.118 nan 8.190 nan 0.000 0.450 231 T N -3.482 110.547 114.554 -0.875 0.000 3.118 231 T HA -0.011 4.338 4.350 -0.001 0.000 0.260 231 T C 1.586 175.949 174.700 -0.561 0.000 1.139 231 T CA 1.175 62.564 62.100 -1.185 0.000 1.085 231 T CB -0.128 68.271 68.868 -0.782 0.000 0.934 231 T HN 0.449 nan 8.240 nan 0.000 0.518 232 S N 0.721 116.192 115.700 -0.381 0.000 2.575 232 S HA 0.387 4.856 4.470 -0.001 0.000 0.215 232 S C 0.631 175.140 174.600 -0.151 0.000 0.966 232 S CA -0.278 57.801 58.200 -0.201 0.000 0.911 232 S CB -0.357 62.746 63.200 -0.161 0.000 0.780 232 S HN 0.521 nan 8.310 nan 0.000 0.514 233 M N 1.888 121.372 119.600 -0.192 0.000 2.243 233 M HA 0.158 4.638 4.480 -0.001 0.000 0.341 233 M C -1.583 174.710 176.300 -0.012 0.000 1.130 233 M CA -1.890 53.346 55.300 -0.108 0.000 1.162 233 M CB 0.134 32.638 32.600 -0.160 0.000 1.497 233 M HN -0.128 nan 8.290 nan 0.000 0.456 234 P HA -0.180 nan 4.420 nan 0.000 0.215 234 P C 0.157 177.479 177.300 0.037 0.000 1.157 234 P CA 1.489 64.594 63.100 0.009 0.000 0.874 234 P CB 0.133 31.834 31.700 0.001 0.000 0.790 235 D N -3.122 117.324 120.400 0.075 0.000 2.368 235 D HA 0.028 4.667 4.640 -0.001 0.000 0.218 235 D C 0.148 176.552 176.300 0.173 0.000 1.112 235 D CA -0.199 53.865 54.000 0.106 0.000 0.834 235 D CB -0.154 40.721 40.800 0.125 0.000 0.953 235 D HN 0.231 nan 8.370 nan 0.000 0.505 236 Y N 2.080 122.384 120.300 0.006 0.000 2.309 236 Y HA 0.239 4.788 4.550 -0.001 0.000 0.327 236 Y C -0.274 175.385 175.900 -0.401 0.000 1.172 236 Y CA -0.238 57.819 58.100 -0.073 0.000 1.280 236 Y CB 0.660 39.066 38.460 -0.089 0.000 1.234 236 Y HN -0.373 nan 8.280 nan 0.000 0.512 237 K N 7.598 126.859 120.400 -1.899 0.000 2.426 237 K HA 0.276 4.596 4.320 -0.001 0.000 0.254 237 K C -2.287 173.366 176.600 -1.577 0.000 0.936 237 K CA -1.914 53.513 56.287 -1.433 0.000 0.801 237 K CB 1.953 33.754 32.500 -1.165 0.000 1.139 237 K HN 0.370 nan 8.250 nan 0.000 0.424 238 P HA -0.225 nan 4.420 nan 0.000 0.222 238 P C 0.992 178.078 177.300 -0.356 0.000 1.142 238 P CA 1.200 64.083 63.100 -0.362 0.000 0.788 238 P CB 0.180 31.792 31.700 -0.147 0.000 0.767 239 S N -2.345 113.102 115.700 -0.422 0.000 2.607 239 S HA -0.015 4.454 4.470 -0.001 0.000 0.224 239 S C 0.655 175.179 174.600 -0.126 0.000 0.969 239 S CA -0.274 57.788 58.200 -0.231 0.000 0.927 239 S CB -1.084 62.024 63.200 -0.152 0.000 0.772 239 S HN -0.183 nan 8.310 nan 0.000 0.533 240 F N 3.926 123.702 119.950 -0.290 0.000 2.553 240 F HA 0.361 4.887 4.527 -0.001 0.000 0.356 240 F C -1.649 173.897 175.800 -0.424 0.000 1.142 240 F CA -2.930 54.879 58.000 -0.318 0.000 1.322 240 F CB -0.400 38.353 39.000 -0.411 0.000 1.126 240 F HN 0.109 nan 8.300 nan 0.000 0.599 241 P HA -0.013 nan 4.420 nan 0.000 0.267 241 P C -0.623 176.247 177.300 -0.716 0.000 1.200 241 P CA -0.210 62.475 63.100 -0.691 0.000 0.772 241 P CB 0.572 31.424 31.700 -1.414 0.000 0.855 242 K N 2.470 122.617 120.400 -0.423 0.000 2.356 242 K HA 0.250 4.570 4.320 -0.001 0.000 0.243 242 K C -0.527 176.057 176.600 -0.025 0.000 1.072 242 K CA -0.248 55.897 56.287 -0.237 0.000 1.014 242 K CB -0.063 32.378 32.500 -0.098 0.000 1.523 242 K HN 0.438 nan 8.250 nan 0.000 0.455 243 W N 1.056 122.299 121.300 -0.094 0.000 2.381 243 W HA 0.524 5.183 4.660 -0.001 0.000 0.329 243 W C 0.593 177.101 176.519 -0.018 0.000 1.157 243 W CA -1.612 55.705 57.345 -0.047 0.000 1.240 243 W CB 0.664 30.099 29.460 -0.042 0.000 1.199 243 W HN 0.397 nan 8.180 nan 0.000 0.579 244 A N 3.283 126.245 122.820 0.237 0.000 2.302 244 A HA 0.545 4.864 4.320 -0.001 0.000 0.285 244 A C 0.289 177.963 177.584 0.151 0.000 1.105 244 A CA -0.801 51.325 52.037 0.149 0.000 0.816 244 A CB 0.379 19.439 19.000 0.098 0.000 1.067 244 A HN 0.651 nan 8.150 nan 0.000 0.489 245 R N 0.916 121.503 120.500 0.145 0.000 2.522 245 R HA 0.101 4.441 4.340 -0.001 0.000 0.284 245 R C 0.175 176.542 176.300 0.113 0.000 1.032 245 R CA 0.153 56.347 56.100 0.158 0.000 1.049 245 R CB 0.297 30.695 30.300 0.163 0.000 0.956 245 R HN 0.840 nan 8.270 nan 0.000 0.422 246 Q N 3.476 123.333 119.800 0.095 0.000 2.256 246 Q HA 0.102 4.441 4.340 -0.001 0.000 0.254 246 Q C -0.835 175.198 176.000 0.055 0.000 0.916 246 Q CA -0.824 55.004 55.803 0.041 0.000 0.932 246 Q CB 1.388 30.117 28.738 -0.014 0.000 1.207 246 Q HN 0.486 nan 8.270 nan 0.000 0.426 247 D N 2.540 122.968 120.400 0.047 0.000 2.586 247 D HA -0.115 4.524 4.640 -0.001 0.000 0.234 247 D C -0.129 176.218 176.300 0.079 0.000 1.132 247 D CA 0.469 54.513 54.000 0.074 0.000 0.860 247 D CB 0.348 41.173 40.800 0.041 0.000 1.159 247 D HN 0.661 nan 8.370 nan 0.000 0.490 248 F N 2.154 122.081 119.950 -0.037 0.000 2.641 248 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 248 F C 2.428 178.179 175.800 -0.082 0.000 1.146 248 F CA 0.919 58.883 58.000 -0.061 0.000 1.464 248 F CB 0.200 39.162 39.000 -0.063 0.000 1.101 248 F HN 0.310 nan 8.300 nan 0.000 0.585 249 S N -1.022 114.708 115.700 0.049 0.000 2.575 249 S HA 0.035 4.504 4.470 -0.001 0.000 0.215 249 S C 1.460 176.016 174.600 -0.073 0.000 0.966 249 S CA -0.201 57.991 58.200 -0.014 0.000 0.911 249 S CB -0.322 62.885 63.200 0.011 0.000 0.780 249 S HN 0.387 nan 8.310 nan 0.000 0.514 250 K N 0.818 121.156 120.400 -0.102 0.000 2.352 250 K HA 0.205 4.525 4.320 -0.001 0.000 0.194 250 K C 1.563 178.051 176.600 -0.186 0.000 1.038 250 K CA 0.616 56.830 56.287 -0.122 0.000 1.023 250 K CB -0.104 32.336 32.500 -0.100 0.000 0.840 250 K HN 0.308 nan 8.250 nan 0.000 0.519 251 V N 1.892 121.639 119.914 -0.278 0.000 2.453 251 V HA -0.106 4.013 4.120 -0.001 0.000 0.247 251 V C 1.443 177.332 176.094 -0.342 0.000 1.048 251 V CA 1.105 63.184 62.300 -0.368 0.000 1.049 251 V CB -0.264 31.204 31.823 -0.591 0.000 0.672 251 V HN 0.170 nan 8.190 nan 0.000 0.457 252 V N -3.509 116.218 119.914 -0.311 0.000 2.464 252 V HA 0.410 4.529 4.120 -0.001 0.000 0.255 252 V C -2.082 173.908 176.094 -0.174 0.000 0.946 252 V CA -1.345 60.796 62.300 -0.265 0.000 0.988 252 V CB 0.544 32.167 31.823 -0.334 0.000 1.210 252 V HN 0.187 nan 8.190 nan 0.000 0.523 253 P HA -0.016 nan 4.420 nan 0.000 0.216 253 P C -1.202 176.058 177.300 -0.068 0.000 1.150 253 P CA 1.744 64.788 63.100 -0.092 0.000 0.837 253 P CB -0.885 30.765 31.700 -0.085 0.000 0.786 254 P HA -0.042 nan 4.420 nan 0.000 0.228 254 P C 0.157 177.443 177.300 -0.022 0.000 1.151 254 P CA 0.617 63.692 63.100 -0.041 0.000 0.770 254 P CB -0.130 31.544 31.700 -0.042 0.000 0.786 255 L N 1.188 122.384 121.223 -0.046 0.000 2.312 255 L HA 0.236 4.576 4.340 -0.001 0.000 0.281 255 L C 0.390 177.267 176.870 0.012 0.000 1.070 255 L CA -0.965 53.860 54.840 -0.026 0.000 0.805 255 L CB 0.439 42.422 42.059 -0.127 0.000 1.174 255 L HN -0.111 nan 8.230 nan 0.000 0.434 256 D N 1.888 122.331 120.400 0.073 0.000 2.393 256 D HA 0.014 4.653 4.640 -0.001 0.000 0.246 256 D C 0.743 177.074 176.300 0.052 0.000 1.275 256 D CA -0.086 53.959 54.000 0.075 0.000 0.979 256 D CB 0.389 41.259 40.800 0.116 0.000 1.101 256 D HN 0.617 nan 8.370 nan 0.000 0.505 257 E N -0.745 119.488 120.200 0.055 0.000 2.058 257 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 257 E C 1.336 177.969 176.600 0.054 0.000 0.997 257 E CA 1.479 57.904 56.400 0.043 0.000 0.801 257 E CB -0.025 29.699 29.700 0.041 0.000 0.746 257 E HN 0.459 nan 8.360 nan 0.000 0.450 258 D N -0.388 120.082 120.400 0.118 0.000 2.117 258 D HA -0.107 4.532 4.640 -0.001 0.000 0.197 258 D C 1.940 178.216 176.300 -0.040 0.000 0.987 258 D CA 1.250 55.369 54.000 0.198 0.000 0.829 258 D CB -0.583 40.420 40.800 0.338 0.000 0.961 258 D HN 0.271 nan 8.370 nan 0.000 0.460 259 G N 0.690 109.387 108.800 -0.172 0.000 2.418 259 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 259 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 259 G C 1.720 176.402 174.900 -0.363 0.000 1.158 259 G CA 0.345 45.021 45.100 -0.707 0.000 0.771 259 G HN 0.229 nan 8.290 nan 0.000 0.545 260 R N 0.262 120.665 120.500 -0.161 0.000 2.092 260 R HA -0.022 4.317 4.340 -0.001 0.000 0.231 260 R C 2.895 179.093 176.300 -0.169 0.000 1.119 260 R CA 1.239 57.300 56.100 -0.065 0.000 0.970 260 R CB -0.457 29.869 30.300 0.045 0.000 0.864 260 R HN 0.419 nan 8.270 nan 0.000 0.440 261 S N 1.178 116.799 115.700 -0.130 0.000 2.356 261 S HA -0.143 4.327 4.470 -0.001 0.000 0.223 261 S C 1.930 176.429 174.600 -0.169 0.000 1.032 261 S CA 1.122 59.267 58.200 -0.092 0.000 1.005 261 S CB -0.146 63.129 63.200 0.124 0.000 0.867 261 S HN 0.235 nan 8.310 nan 0.000 0.449 262 L N 1.340 122.328 121.223 -0.392 0.000 1.994 262 L HA 0.089 4.428 4.340 -0.001 0.000 0.208 262 L C 2.211 178.970 176.870 -0.186 0.000 1.071 262 L CA 1.811 56.343 54.840 -0.513 0.000 0.745 262 L CB -1.080 40.492 42.059 -0.811 0.000 0.892 262 L HN 0.440 nan 8.230 nan 0.000 0.431 263 L N -0.317 120.842 121.223 -0.107 0.000 2.013 263 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 263 L C 2.699 179.529 176.870 -0.067 0.000 1.073 263 L CA 2.346 57.186 54.840 0.001 0.000 0.753 263 L CB -1.038 41.016 42.059 -0.009 0.000 0.890 263 L HN 0.588 nan 8.230 nan 0.000 0.432 264 S N -1.346 114.140 115.700 -0.357 0.000 2.382 264 S HA -0.258 4.211 4.470 -0.001 0.000 0.228 264 S C 1.808 176.299 174.600 -0.183 0.000 1.027 264 S CA 1.367 59.228 58.200 -0.564 0.000 0.991 264 S CB -0.694 61.920 63.200 -0.977 0.000 0.823 264 S HN 0.670 nan 8.310 nan 0.000 0.469 265 Q N 0.567 120.313 119.800 -0.089 0.000 2.230 265 Q HA 0.173 4.512 4.340 -0.001 0.000 0.202 265 Q C 2.114 178.156 176.000 0.070 0.000 0.963 265 Q CA 1.042 56.868 55.803 0.037 0.000 0.866 265 Q CB -0.402 28.366 28.738 0.050 0.000 0.931 265 Q HN 0.605 nan 8.270 nan 0.000 0.452 266 M N -0.030 119.592 119.600 0.037 0.000 2.349 266 M HA -0.039 4.440 4.480 -0.001 0.000 0.266 266 M C 1.116 177.443 176.300 0.045 0.000 1.076 266 M CA 1.037 56.375 55.300 0.063 0.000 1.126 266 M CB 0.297 32.933 32.600 0.059 0.000 1.392 266 M HN 0.114 nan 8.290 nan 0.000 0.440 267 L N -0.703 120.510 121.223 -0.016 0.000 2.791 267 L HA 0.169 4.508 4.340 -0.001 0.000 0.239 267 L C 0.515 177.468 176.870 0.139 0.000 1.203 267 L CA -0.439 54.338 54.840 -0.104 0.000 1.002 267 L CB -0.584 41.327 42.059 -0.247 0.000 1.295 267 L HN 0.212 nan 8.230 nan 0.000 0.504 268 H N -0.350 118.765 119.070 0.075 0.000 2.848 268 H HA -0.057 4.498 4.556 -0.001 0.000 0.341 268 H C 0.411 175.761 175.328 0.037 0.000 1.060 268 H CA 0.712 56.786 56.048 0.044 0.000 1.444 268 H CB 0.968 30.739 29.762 0.015 0.000 1.446 268 H HN 0.093 nan 8.280 nan 0.000 0.583 269 Y N 1.591 121.901 120.300 0.017 0.000 2.200 269 Y HA -0.162 4.387 4.550 -0.001 0.000 0.290 269 Y C 1.332 176.678 175.900 -0.923 0.000 1.137 269 Y CA 1.456 59.392 58.100 -0.272 0.000 1.163 269 Y CB 0.123 38.526 38.460 -0.095 0.000 0.988 269 Y HN 0.582 nan 8.280 nan 0.000 0.518 270 D N 0.967 121.139 120.400 -0.380 0.000 2.336 270 D HA 0.056 4.696 4.640 -0.001 0.000 0.249 270 D C -1.962 174.123 176.300 -0.358 0.000 1.213 270 D CA -2.295 51.235 54.000 -0.783 0.000 0.870 270 D CB 1.304 41.987 40.800 -0.195 0.000 1.076 270 D HN 0.056 nan 8.370 nan 0.000 0.483 271 P HA -0.098 nan 4.420 nan 0.000 0.222 271 P C 0.790 178.041 177.300 -0.082 0.000 1.147 271 P CA 0.587 63.609 63.100 -0.130 0.000 0.790 271 P CB 0.402 32.060 31.700 -0.070 0.000 0.780 272 N N -0.195 118.460 118.700 -0.075 0.000 2.381 272 N HA -0.080 4.659 4.740 -0.001 0.000 0.182 272 N C 1.343 176.791 175.510 -0.103 0.000 1.025 272 N CA 0.939 53.957 53.050 -0.053 0.000 0.888 272 N CB -0.084 38.396 38.487 -0.011 0.000 0.965 272 N HN 0.169 nan 8.380 nan 0.000 0.438 273 K N 0.293 120.568 120.400 -0.208 0.000 2.391 273 K HA 0.124 4.443 4.320 -0.001 0.000 0.197 273 K C 0.530 176.909 176.600 -0.368 0.000 1.087 273 K CA -0.208 55.865 56.287 -0.358 0.000 1.012 273 K CB 0.676 32.799 32.500 -0.629 0.000 0.925 273 K HN 0.089 nan 8.250 nan 0.000 0.547 274 R N 1.740 122.113 120.500 -0.211 0.000 2.585 274 R HA 0.053 4.393 4.340 -0.001 0.000 0.275 274 R C 0.201 176.500 176.300 -0.002 0.000 1.018 274 R CA 0.008 56.090 56.100 -0.031 0.000 1.072 274 R CB 0.117 30.458 30.300 0.069 0.000 0.953 274 R HN 0.074 nan 8.270 nan 0.000 0.419 275 I N 3.252 123.846 120.570 0.041 0.000 2.813 275 I HA -0.092 4.078 4.170 -0.001 0.000 0.287 275 I C 0.369 176.537 176.117 0.085 0.000 1.196 275 I CA 0.519 61.857 61.300 0.063 0.000 1.421 275 I CB 0.738 38.792 38.000 0.090 0.000 1.365 275 I HN 0.816 nan 8.210 nan 0.000 0.591 276 S N 5.762 121.515 115.700 0.089 0.000 2.617 276 S HA 0.384 4.853 4.470 -0.001 0.000 0.269 276 S C 1.036 175.713 174.600 0.128 0.000 1.292 276 S CA -0.176 58.091 58.200 0.112 0.000 1.010 276 S CB 1.694 64.953 63.200 0.098 0.000 0.944 276 S HN 0.813 nan 8.310 nan 0.000 0.536 277 A N 1.813 124.721 122.820 0.146 0.000 1.933 277 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 277 A C 2.193 179.825 177.584 0.081 0.000 1.175 277 A CA 1.744 53.837 52.037 0.093 0.000 0.628 277 A CB -0.861 18.159 19.000 0.032 0.000 0.814 277 A HN 0.937 nan 8.150 nan 0.000 0.444 278 K N -0.511 119.944 120.400 0.092 0.000 2.057 278 K HA -0.039 4.280 4.320 -0.001 0.000 0.206 278 K C 2.154 178.819 176.600 0.109 0.000 1.050 278 K CA 1.068 57.405 56.287 0.084 0.000 0.935 278 K CB -0.281 32.267 32.500 0.080 0.000 0.715 278 K HN 0.383 nan 8.250 nan 0.000 0.439 279 A N 0.877 123.766 122.820 0.116 0.000 1.969 279 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 279 A C 2.216 179.920 177.584 0.199 0.000 1.169 279 A CA 1.633 53.752 52.037 0.136 0.000 0.635 279 A CB -0.547 18.521 19.000 0.112 0.000 0.810 279 A HN 0.446 nan 8.150 nan 0.000 0.445 280 A N -0.006 122.938 122.820 0.207 0.000 1.933 280 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 280 A C 2.071 179.917 177.584 0.437 0.000 1.175 280 A CA 1.399 53.617 52.037 0.302 0.000 0.628 280 A CB -0.584 18.560 19.000 0.240 0.000 0.814 280 A HN 0.481 nan 8.150 nan 0.000 0.444 281 L N -0.982 120.403 121.223 0.270 0.000 2.191 281 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 281 L C 2.616 179.728 176.870 0.403 0.000 1.103 281 L CA 0.979 55.985 54.840 0.276 0.000 0.769 281 L CB -0.350 41.768 42.059 0.099 0.000 0.908 281 L HN 0.423 nan 8.230 nan 0.000 0.438 282 A N -2.314 120.695 122.820 0.314 0.000 2.307 282 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 282 A C 0.816 178.555 177.584 0.258 0.000 1.228 282 A CA -0.179 52.007 52.037 0.248 0.000 0.857 282 A CB -0.624 18.470 19.000 0.157 0.000 0.897 282 A HN 0.287 nan 8.150 nan 0.000 0.495 283 H N 1.082 120.315 119.070 0.272 0.000 2.732 283 H HA 0.120 4.676 4.556 -0.001 0.000 0.351 283 H C -1.680 173.730 175.328 0.137 0.000 1.090 283 H CA -1.251 54.905 56.048 0.180 0.000 1.431 283 H CB 1.338 31.196 29.762 0.161 0.000 1.447 283 H HN 0.060 nan 8.280 nan 0.000 0.582 284 P HA -0.170 nan 4.420 nan 0.000 0.225 284 P C 1.526 178.916 177.300 0.150 0.000 1.148 284 P CA 0.663 63.778 63.100 0.024 0.000 0.779 284 P CB -0.225 31.420 31.700 -0.091 0.000 0.780 285 F N 0.438 120.474 119.950 0.142 0.000 2.192 285 F HA -0.173 4.353 4.527 -0.001 0.000 0.301 285 F C 1.404 176.987 175.800 -0.361 0.000 1.079 285 F CA 1.479 59.354 58.000 -0.209 0.000 1.303 285 F CB -0.683 38.002 39.000 -0.525 0.000 1.024 285 F HN -0.221 nan 8.300 nan 0.000 0.494 286 F N -0.175 119.806 119.950 0.052 0.000 2.692 286 F HA 0.155 4.681 4.527 -0.001 0.000 0.303 286 F C 1.994 177.638 175.800 -0.259 0.000 1.114 286 F CA -0.020 57.842 58.000 -0.230 0.000 1.361 286 F CB -0.978 37.913 39.000 -0.183 0.000 1.063 286 F HN -0.004 nan 8.300 nan 0.000 0.550 287 Q N 0.457 120.238 119.800 -0.032 0.000 2.167 287 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 287 Q C 0.928 176.874 176.000 -0.091 0.000 0.970 287 Q CA 1.460 57.239 55.803 -0.040 0.000 0.855 287 Q CB -0.036 28.690 28.738 -0.020 0.000 0.911 287 Q HN 0.422 nan 8.270 nan 0.000 0.438 288 D N -0.527 119.793 120.400 -0.134 0.000 2.643 288 D HA 0.028 4.667 4.640 -0.001 0.000 0.244 288 D C -0.051 176.144 176.300 -0.175 0.000 1.257 288 D CA -0.256 53.663 54.000 -0.134 0.000 0.831 288 D CB -0.116 40.616 40.800 -0.113 0.000 1.043 288 D HN -0.060 nan 8.370 nan 0.000 0.488 289 V N 1.476 121.250 119.914 -0.233 0.000 2.715 289 V HA 0.405 4.525 4.120 -0.001 0.000 0.299 289 V C 0.394 176.378 176.094 -0.184 0.000 1.054 289 V CA 0.562 62.703 62.300 -0.265 0.000 1.077 289 V CB 0.947 32.486 31.823 -0.473 0.000 0.972 289 V HN 0.539 nan 8.190 nan 0.000 0.484 290 T N 3.396 117.874 114.554 -0.128 0.000 2.718 290 T HA 0.516 4.865 4.350 -0.001 0.000 0.267 290 T C -0.259 174.415 174.700 -0.044 0.000 0.957 290 T CA -0.765 61.289 62.100 -0.077 0.000 1.025 290 T CB 1.525 70.353 68.868 -0.067 0.000 1.355 290 T HN 0.602 nan 8.240 nan 0.000 0.572 291 K N 2.252 122.634 120.400 -0.029 0.000 3.029 291 K HA 0.322 4.641 4.320 -0.001 0.000 0.169 291 K C -2.600 173.983 176.600 -0.028 0.000 1.090 291 K CA -1.583 54.696 56.287 -0.013 0.000 0.883 291 K CB 0.707 33.212 32.500 0.009 0.000 1.080 291 K HN 0.505 nan 8.250 nan 0.000 0.613 292 P HA 0.058 nan 4.420 nan 0.000 0.272 292 P C -0.151 177.118 177.300 -0.052 0.000 1.240 292 P CA -0.480 62.591 63.100 -0.049 0.000 0.791 292 P CB 0.781 32.444 31.700 -0.062 0.000 0.978 293 V N -1.959 117.935 119.914 -0.032 0.000 2.612 293 V HA 0.643 4.763 4.120 -0.001 0.000 0.301 293 V C -2.297 173.787 176.094 -0.017 0.000 1.046 293 V CA -2.225 60.056 62.300 -0.031 0.000 0.946 293 V CB 0.895 32.705 31.823 -0.021 0.000 1.003 293 V HN 0.484 nan 8.190 nan 0.000 0.459 294 P HA 0.213 nan 4.420 nan 0.000 0.276 294 P C -0.825 176.536 177.300 0.101 0.000 1.244 294 P CA -0.210 62.894 63.100 0.007 0.000 0.801 294 P CB 0.509 32.010 31.700 -0.332 0.000 1.006 295 H N 2.616 121.777 119.070 0.152 0.000 2.846 295 H HA 0.214 4.769 4.556 -0.001 0.000 0.278 295 H C -0.820 174.617 175.328 0.182 0.000 1.117 295 H CA -0.627 55.496 56.048 0.125 0.000 1.406 295 H CB 0.368 30.206 29.762 0.126 0.000 1.445 295 H HN 0.133 nan 8.280 nan 0.000 0.469 296 L N 4.381 125.482 121.223 -0.203 0.000 2.360 296 L HA 0.598 4.937 4.340 -0.001 0.000 0.271 296 L C 0.715 177.477 176.870 -0.181 0.000 1.057 296 L CA 0.069 54.816 54.840 -0.153 0.000 0.803 296 L CB 1.097 42.984 42.059 -0.287 0.000 1.207 296 L HN 0.983 nan 8.230 nan 0.000 0.445 297 R N 0.000 120.523 120.500 0.039 0.000 2.786 297 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 297 R CA 0.000 nan 56.100 nan 0.000 0.921 297 R CB 0.000 nan 30.300 nan 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535