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 2whb_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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 E N 0.547 120.744 120.200 -0.005 0.000 2.418 2 E HA 0.100 4.450 4.350 -0.001 0.000 0.197 2 E C 1.128 177.674 176.600 -0.089 0.000 1.026 2 E CA 1.128 57.507 56.400 -0.036 0.000 0.862 2 E CB -0.350 29.327 29.700 -0.038 0.000 0.799 2 E HN 0.514 nan 8.360 nan 0.000 0.518 3 N N -0.223 118.365 118.700 -0.187 0.000 2.409 3 N HA 0.022 4.761 4.740 -0.001 0.000 0.179 3 N C -0.523 174.711 175.510 -0.460 0.000 1.032 3 N CA 0.461 53.271 53.050 -0.399 0.000 0.898 3 N CB 0.177 38.254 38.487 -0.682 0.000 0.971 3 N HN 0.083 nan 8.380 nan 0.000 0.441 4 F N 0.279 120.168 119.950 -0.102 0.000 2.422 4 F HA 0.388 4.915 4.527 -0.001 0.000 0.333 4 F C 0.626 176.363 175.800 -0.106 0.000 1.095 4 F CA -1.114 56.824 58.000 -0.104 0.000 1.038 4 F CB 1.240 40.164 39.000 -0.127 0.000 1.156 4 F HN -0.216 nan 8.300 nan 0.000 0.483 5 Q N 2.886 122.738 119.800 0.086 0.000 2.322 5 Q HA 0.346 4.685 4.340 -0.001 0.000 0.265 5 Q C -1.363 174.628 176.000 -0.015 0.000 0.985 5 Q CA -0.692 55.115 55.803 0.006 0.000 0.849 5 Q CB 1.371 30.099 28.738 -0.017 0.000 1.274 5 Q HN 0.515 nan 8.270 nan 0.000 0.449 6 K N 3.323 123.682 120.400 -0.068 0.000 2.349 6 K HA 0.149 4.468 4.320 -0.001 0.000 0.289 6 K C 0.166 176.720 176.600 -0.077 0.000 1.064 6 K CA -0.215 56.002 56.287 -0.116 0.000 0.947 6 K CB 1.051 33.384 32.500 -0.279 0.000 1.007 6 K HN 0.576 nan 8.250 nan 0.000 0.478 7 V N 2.640 122.528 119.914 -0.044 0.000 2.326 7 V HA -0.109 4.011 4.120 -0.001 0.000 0.238 7 V C 0.535 176.637 176.094 0.012 0.000 1.038 7 V CA 1.034 63.316 62.300 -0.030 0.000 1.032 7 V CB -0.398 31.390 31.823 -0.057 0.000 0.675 7 V HN 0.909 nan 8.190 nan 0.000 0.467 8 E N -0.951 119.294 120.200 0.074 0.000 2.388 8 E HA 0.376 4.726 4.350 -0.001 0.000 0.280 8 E C -1.208 175.566 176.600 0.290 0.000 1.019 8 E CA -0.942 55.544 56.400 0.144 0.000 0.806 8 E CB 1.514 31.268 29.700 0.089 0.000 1.246 8 E HN 0.065 nan 8.360 nan 0.000 0.443 9 K N 1.647 122.249 120.400 0.336 0.000 2.524 9 K HA 0.061 4.381 4.320 -0.001 0.000 0.279 9 K C 0.703 177.355 176.600 0.088 0.000 0.993 9 K CA 0.707 57.107 56.287 0.188 0.000 1.030 9 K CB 0.318 32.897 32.500 0.131 0.000 0.891 9 K HN 0.619 nan 8.250 nan 0.000 0.488 10 I N -0.669 119.915 120.570 0.023 0.000 4.442 10 I HA 0.385 4.555 4.170 -0.001 0.000 0.331 10 I C 0.477 176.597 176.117 0.006 0.000 1.364 10 I CA -0.249 61.084 61.300 0.054 0.000 1.207 10 I CB 0.707 38.786 38.000 0.132 0.000 1.298 10 I HN 0.742 nan 8.210 nan 0.000 0.463 11 G N 1.389 110.162 108.800 -0.044 0.000 2.339 11 G HA2 0.177 4.137 3.960 -0.001 0.000 0.275 11 G HA3 0.177 4.137 3.960 -0.001 0.000 0.275 11 G C -1.884 172.976 174.900 -0.067 0.000 1.323 11 G CA -0.595 44.478 45.100 -0.045 0.000 0.927 11 G HN 0.246 nan 8.290 nan 0.000 0.486 12 E N -1.626 118.549 120.200 -0.041 0.000 2.393 12 E HA 0.723 5.073 4.350 -0.001 0.000 0.265 12 E C 0.687 177.277 176.600 -0.015 0.000 0.941 12 E CA 0.218 56.604 56.400 -0.023 0.000 0.801 12 E CB 1.883 31.578 29.700 -0.008 0.000 1.313 12 E HN 0.850 nan 8.360 nan 0.000 0.435 13 G N -1.117 107.692 108.800 0.015 0.000 3.414 13 G HA2 0.124 4.083 3.960 -0.001 0.000 0.196 13 G HA3 0.124 4.083 3.960 -0.001 0.000 0.196 13 G C 0.671 175.555 174.900 -0.026 0.000 1.486 13 G CA 0.385 45.478 45.100 -0.012 0.000 0.811 13 G HN 0.536 nan 8.290 nan 0.000 0.704 14 T N -1.623 112.884 114.554 -0.077 0.000 2.937 14 T HA 0.207 4.556 4.350 -0.001 0.000 0.260 14 T C 0.854 175.537 174.700 -0.028 0.000 1.051 14 T CA 1.298 63.328 62.100 -0.116 0.000 1.141 14 T CB -0.498 68.219 68.868 -0.253 0.000 0.879 14 T HN 0.703 nan 8.240 nan 0.000 0.459 15 Y N -0.845 119.456 120.300 0.001 0.000 2.967 15 Y HA 0.547 5.096 4.550 -0.001 0.000 0.311 15 Y C 0.463 176.358 175.900 -0.007 0.000 1.555 15 Y CA -1.274 56.824 58.100 -0.003 0.000 1.084 15 Y CB 0.583 39.046 38.460 0.004 0.000 1.508 15 Y HN 0.405 nan 8.280 nan 0.000 0.457 16 G N 0.471 109.362 108.800 0.152 0.000 2.877 16 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.279 16 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.279 16 G C -1.548 173.353 174.900 0.003 0.000 1.431 16 G CA -0.339 44.733 45.100 -0.047 0.000 0.883 16 G HN 1.010 nan 8.290 nan 0.000 0.547 17 V N -0.375 119.500 119.914 -0.065 0.000 2.628 17 V HA 0.665 4.784 4.120 -0.001 0.000 0.306 17 V C 0.428 176.377 176.094 -0.242 0.000 1.045 17 V CA -0.668 61.532 62.300 -0.167 0.000 0.905 17 V CB 1.895 33.576 31.823 -0.236 0.000 0.997 17 V HN 1.012 nan 8.190 nan 0.000 0.436 18 V N 4.269 123.993 119.914 -0.317 0.000 2.409 18 V HA 0.515 4.634 4.120 -0.001 0.000 0.291 18 V C -1.104 174.785 176.094 -0.342 0.000 1.020 18 V CA -0.741 61.436 62.300 -0.205 0.000 0.848 18 V CB 1.246 33.035 31.823 -0.058 0.000 0.990 18 V HN 0.741 nan 8.190 nan 0.000 0.430 19 Y N 2.553 122.911 120.300 0.097 0.000 2.446 19 Y HA 0.554 5.103 4.550 -0.001 0.000 0.338 19 Y C 0.329 176.271 175.900 0.069 0.000 1.055 19 Y CA -0.805 57.338 58.100 0.072 0.000 1.101 19 Y CB 1.943 40.433 38.460 0.051 0.000 1.221 19 Y HN 0.560 nan 8.280 nan 0.000 0.460 20 K N 1.834 122.356 120.400 0.203 0.000 2.144 20 K HA 0.852 5.171 4.320 -0.001 0.000 0.270 20 K C -1.171 175.405 176.600 -0.041 0.000 1.005 20 K CA -0.252 56.029 56.287 -0.009 0.000 0.932 20 K CB 0.906 33.288 32.500 -0.197 0.000 1.021 20 K HN 0.797 nan 8.250 nan 0.000 0.462 21 A N 2.909 125.658 122.820 -0.117 0.000 2.586 21 A HA 0.618 4.937 4.320 -0.001 0.000 0.290 21 A C -1.698 175.871 177.584 -0.026 0.000 1.086 21 A CA -1.177 50.835 52.037 -0.040 0.000 0.665 21 A CB 1.179 20.189 19.000 0.018 0.000 1.279 21 A HN 0.908 nan 8.150 nan 0.000 0.423 22 R N 0.670 121.197 120.500 0.045 0.000 2.808 22 R HA 0.602 4.942 4.340 -0.001 0.000 0.272 22 R C -0.908 175.459 176.300 0.111 0.000 0.995 22 R CA -0.961 55.178 56.100 0.064 0.000 0.917 22 R CB 1.209 31.498 30.300 -0.018 0.000 1.217 22 R HN 0.532 nan 8.270 nan 0.000 0.471 23 N N 1.574 120.308 118.700 0.055 0.000 2.420 23 N HA 0.022 4.761 4.740 -0.001 0.000 0.262 23 N C 0.040 175.474 175.510 -0.128 0.000 1.144 23 N CA 0.087 53.045 53.050 -0.152 0.000 0.952 23 N CB 1.049 39.446 38.487 -0.151 0.000 1.081 23 N HN 0.608 nan 8.380 nan 0.000 0.480 24 K N 2.896 123.199 120.400 -0.162 0.000 2.211 24 K HA -0.091 4.228 4.320 -0.001 0.000 0.204 24 K C 1.455 177.987 176.600 -0.113 0.000 1.047 24 K CA 1.047 57.263 56.287 -0.118 0.000 0.935 24 K CB 0.321 32.750 32.500 -0.119 0.000 0.728 24 K HN 0.546 nan 8.250 nan 0.000 0.452 25 L N -0.257 120.878 121.223 -0.147 0.000 2.145 25 L HA -0.071 4.268 4.340 -0.001 0.000 0.201 25 L C 2.554 179.373 176.870 -0.084 0.000 1.075 25 L CA 1.339 56.111 54.840 -0.114 0.000 0.773 25 L CB -0.326 41.650 42.059 -0.138 0.000 0.936 25 L HN 0.286 nan 8.230 nan 0.000 0.451 26 T N -4.609 109.893 114.554 -0.086 0.000 3.040 26 T HA 0.215 4.565 4.350 -0.001 0.000 0.252 26 T C 1.467 176.146 174.700 -0.034 0.000 1.064 26 T CA 0.641 62.710 62.100 -0.051 0.000 1.110 26 T CB 0.785 69.629 68.868 -0.040 0.000 0.921 26 T HN 0.416 nan 8.240 nan 0.000 0.480 27 G N 1.469 110.245 108.800 -0.040 0.000 2.175 27 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.244 27 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.244 27 G C -0.135 174.763 174.900 -0.004 0.000 0.982 27 G CA 0.188 45.275 45.100 -0.023 0.000 0.641 27 G HN 0.881 nan 8.290 nan 0.000 0.527 28 E N 0.787 120.993 120.200 0.010 0.000 2.480 28 E HA 0.343 4.693 4.350 -0.001 0.000 0.258 28 E C 0.547 177.175 176.600 0.047 0.000 0.984 28 E CA -0.275 56.150 56.400 0.041 0.000 0.930 28 E CB 0.507 30.247 29.700 0.067 0.000 0.936 28 E HN 0.189 nan 8.360 nan 0.000 0.466 29 V N 5.696 125.623 119.914 0.020 0.000 2.546 29 V HA 0.303 4.423 4.120 -0.001 0.000 0.284 29 V C 0.324 176.433 176.094 0.026 0.000 1.050 29 V CA -0.203 62.068 62.300 -0.049 0.000 0.981 29 V CB 0.986 32.708 31.823 -0.168 0.000 0.990 29 V HN 0.586 nan 8.190 nan 0.000 0.474 30 V N 1.786 121.703 119.914 0.004 0.000 3.159 30 V HA 1.018 5.138 4.120 -0.001 0.000 0.308 30 V C -0.309 175.886 176.094 0.168 0.000 1.190 30 V CA -0.887 61.493 62.300 0.134 0.000 1.037 30 V CB 1.972 33.862 31.823 0.113 0.000 1.060 30 V HN 1.107 nan 8.190 nan 0.000 0.437 31 A N 2.554 125.553 122.820 0.298 0.000 2.305 31 A HA 0.872 5.191 4.320 -0.001 0.000 0.322 31 A C -0.704 177.016 177.584 0.227 0.000 1.187 31 A CA -0.636 51.589 52.037 0.312 0.000 0.825 31 A CB 0.802 20.011 19.000 0.348 0.000 1.164 31 A HN 1.064 nan 8.150 nan 0.000 0.498 32 L N 2.849 124.188 121.223 0.192 0.000 2.345 32 L HA 0.342 4.681 4.340 -0.001 0.000 0.274 32 L C 0.100 177.117 176.870 0.245 0.000 0.999 32 L CA -0.254 54.680 54.840 0.156 0.000 0.849 32 L CB 1.428 43.546 42.059 0.099 0.000 1.220 32 L HN 0.705 nan 8.230 nan 0.000 0.422 33 K N 4.089 124.661 120.400 0.288 0.000 2.276 33 K HA 0.249 4.569 4.320 -0.001 0.000 0.285 33 K C -0.448 176.267 176.600 0.193 0.000 1.062 33 K CA -0.373 56.069 56.287 0.258 0.000 0.918 33 K CB 0.969 33.708 32.500 0.399 0.000 1.055 33 K HN 0.361 nan 8.250 nan 0.000 0.477 34 K N 4.960 125.429 120.400 0.115 0.000 2.213 34 K HA 0.351 4.671 4.320 -0.001 0.000 0.270 34 K C -0.714 175.800 176.600 -0.144 0.000 1.002 34 K CA -0.473 55.794 56.287 -0.034 0.000 0.868 34 K CB 0.751 33.294 32.500 0.072 0.000 1.093 34 K HN 0.510 nan 8.250 nan 0.000 0.454 35 I N 4.081 124.497 120.570 -0.257 0.000 2.382 35 I HA 0.277 4.447 4.170 -0.001 0.000 0.286 35 I C -0.130 175.808 176.117 -0.300 0.000 1.002 35 I CA -1.083 60.016 61.300 -0.336 0.000 1.135 35 I CB 1.698 39.510 38.000 -0.314 0.000 1.288 35 I HN 0.445 nan 8.210 nan 0.000 0.448 36 R N 4.911 125.251 120.500 -0.267 0.000 2.421 36 R HA 0.133 4.473 4.340 -0.001 0.000 0.305 36 R C 1.097 177.295 176.300 -0.172 0.000 1.039 36 R CA -0.014 55.972 56.100 -0.191 0.000 1.003 36 R CB 0.411 30.626 30.300 -0.142 0.000 0.959 36 R HN 0.662 nan 8.270 nan 0.000 0.427 37 L N 2.293 123.432 121.223 -0.141 0.000 2.021 37 L HA -0.256 4.083 4.340 -0.001 0.000 0.215 37 L C 0.015 176.834 176.870 -0.086 0.000 1.074 37 L CA 1.860 56.634 54.840 -0.110 0.000 0.760 37 L CB -0.444 41.560 42.059 -0.091 0.000 0.889 37 L HN 0.848 nan 8.230 nan 0.000 0.433 38 D N 0.457 120.813 120.400 -0.074 0.000 2.686 38 D HA -0.153 4.487 4.640 -0.001 0.000 0.235 38 D C 0.542 176.816 176.300 -0.043 0.000 1.160 38 D CA 0.755 54.724 54.000 -0.053 0.000 0.645 38 D CB -1.476 39.294 40.800 -0.050 0.000 1.039 38 D HN 0.275 nan 8.370 nan 0.000 0.423 39 T N -0.069 114.459 114.554 -0.044 0.000 2.906 39 T HA 0.128 4.477 4.350 -0.001 0.000 0.320 39 T C 1.540 176.224 174.700 -0.027 0.000 1.088 39 T CA 1.021 63.098 62.100 -0.038 0.000 1.120 39 T CB 0.775 69.620 68.868 -0.038 0.000 1.000 39 T HN 0.573 nan 8.240 nan 0.000 0.550 40 E N -1.039 119.148 120.200 -0.022 0.000 3.870 40 E HA -0.289 4.060 4.350 -0.001 0.000 0.329 40 E C 0.524 177.116 176.600 -0.013 0.000 0.702 40 E CA 2.038 58.428 56.400 -0.015 0.000 1.174 40 E CB -2.275 27.416 29.700 -0.014 0.000 1.619 40 E HN 0.641 nan 8.360 nan 0.000 0.441 41 T N -0.570 113.975 114.554 -0.015 0.000 3.139 41 T HA 0.134 4.484 4.350 -0.001 0.000 0.226 41 T C 1.293 175.990 174.700 -0.006 0.000 1.010 41 T CA 1.036 63.130 62.100 -0.011 0.000 1.487 41 T CB -0.147 68.712 68.868 -0.014 0.000 1.204 41 T HN 0.158 nan 8.240 nan 0.000 0.437 42 E N -0.419 119.778 120.200 -0.005 0.000 2.676 42 E HA 0.415 4.765 4.350 -0.001 0.000 0.225 42 E C 0.446 177.050 176.600 0.007 0.000 0.944 42 E CA 0.476 56.879 56.400 0.004 0.000 1.156 42 E CB 0.742 30.450 29.700 0.012 0.000 1.117 42 E HN 0.743 nan 8.360 nan 0.000 0.523 43 G N -0.109 108.689 108.800 -0.004 0.000 2.632 43 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.224 43 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.224 43 G C -0.427 174.474 174.900 0.002 0.000 1.341 43 G CA -0.474 44.623 45.100 -0.004 0.000 0.880 43 G HN 0.178 nan 8.290 nan 0.000 0.566 44 V N 3.941 123.862 119.914 0.012 0.000 2.450 44 V HA 0.327 4.446 4.120 -0.001 0.000 0.281 44 V C -0.770 175.365 176.094 0.068 0.000 1.019 44 V CA 0.053 62.374 62.300 0.035 0.000 1.062 44 V CB 0.646 32.502 31.823 0.055 0.000 0.979 44 V HN 0.723 nan 8.190 nan 0.000 0.477 45 P HA 0.126 nan 4.420 nan 0.000 0.272 45 P C 0.851 178.247 177.300 0.160 0.000 1.223 45 P CA -0.200 62.992 63.100 0.153 0.000 0.784 45 P CB 0.959 32.826 31.700 0.279 0.000 0.923 46 S N 0.500 116.270 115.700 0.118 0.000 2.428 46 S HA -0.140 4.330 4.470 -0.001 0.000 0.230 46 S C 1.663 176.306 174.600 0.071 0.000 1.014 46 S CA 1.665 59.917 58.200 0.088 0.000 0.957 46 S CB -1.750 61.492 63.200 0.071 0.000 0.784 46 S HN 0.623 nan 8.310 nan 0.000 0.499 47 T N 1.205 115.782 114.554 0.038 0.000 2.684 47 T HA -0.013 4.337 4.350 -0.001 0.000 0.267 47 T C 2.096 176.791 174.700 -0.008 0.000 1.036 47 T CA 1.367 63.420 62.100 -0.078 0.000 1.148 47 T CB -1.233 67.425 68.868 -0.350 0.000 0.863 47 T HN 0.605 nan 8.240 nan 0.000 0.436 48 A N 2.327 125.232 122.820 0.143 0.000 1.873 48 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 48 A C 2.493 180.159 177.584 0.136 0.000 1.193 48 A CA 1.778 53.953 52.037 0.230 0.000 0.629 48 A CB -0.972 18.216 19.000 0.313 0.000 0.826 48 A HN 0.533 nan 8.150 nan 0.000 0.447 49 I N -0.845 119.795 120.570 0.118 0.000 2.151 49 I HA -0.310 3.860 4.170 -0.001 0.000 0.243 49 I C 2.761 178.922 176.117 0.074 0.000 1.080 49 I CA 2.115 63.468 61.300 0.088 0.000 1.339 49 I CB -0.935 37.112 38.000 0.079 0.000 1.039 49 I HN 0.376 nan 8.210 nan 0.000 0.409 50 R N 0.423 120.966 120.500 0.072 0.000 2.062 50 R HA -0.160 4.179 4.340 -0.001 0.000 0.229 50 R C 2.294 178.645 176.300 0.085 0.000 1.128 50 R CA 1.273 57.416 56.100 0.072 0.000 0.960 50 R CB -0.342 29.997 30.300 0.065 0.000 0.855 50 R HN 0.362 nan 8.270 nan 0.000 0.432 51 E N 0.811 121.069 120.200 0.097 0.000 2.097 51 E HA -0.220 4.129 4.350 -0.001 0.000 0.196 51 E C 1.754 178.407 176.600 0.089 0.000 1.000 51 E CA 1.422 57.904 56.400 0.136 0.000 0.804 51 E CB 0.006 29.813 29.700 0.179 0.000 0.740 51 E HN 0.327 nan 8.360 nan 0.000 0.454 52 I N 0.219 120.833 120.570 0.074 0.000 2.333 52 I HA -0.177 3.992 4.170 -0.001 0.000 0.246 52 I C 2.331 178.458 176.117 0.016 0.000 1.106 52 I CA 0.840 62.159 61.300 0.033 0.000 1.411 52 I CB -0.238 37.783 38.000 0.034 0.000 1.082 52 I HN 0.065 nan 8.210 nan 0.000 0.420 53 S N 1.547 117.265 115.700 0.031 0.000 2.362 53 S HA 0.028 4.498 4.470 -0.001 0.000 0.221 53 S C 2.059 176.671 174.600 0.020 0.000 1.032 53 S CA 0.801 59.015 58.200 0.023 0.000 0.973 53 S CB -0.507 62.712 63.200 0.032 0.000 0.849 53 S HN 0.309 nan 8.310 nan 0.000 0.465 54 L N 0.621 121.863 121.223 0.032 0.000 2.012 54 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 54 L C 2.347 179.192 176.870 -0.043 0.000 1.073 54 L CA 0.909 55.767 54.840 0.028 0.000 0.748 54 L CB -0.587 41.523 42.059 0.086 0.000 0.891 54 L HN 0.256 nan 8.230 nan 0.000 0.431 55 L N 0.459 121.622 121.223 -0.101 0.000 2.217 55 L HA -0.140 4.200 4.340 -0.001 0.000 0.211 55 L C 2.440 179.257 176.870 -0.087 0.000 1.107 55 L CA 1.583 56.310 54.840 -0.188 0.000 0.783 55 L CB -0.631 41.327 42.059 -0.169 0.000 0.919 55 L HN 0.325 nan 8.230 nan 0.000 0.442 56 K N -1.377 118.997 120.400 -0.043 0.000 2.487 56 K HA -0.059 4.261 4.320 -0.001 0.000 0.192 56 K C 1.494 178.100 176.600 0.009 0.000 1.027 56 K CA 0.801 57.074 56.287 -0.023 0.000 1.054 56 K CB -0.018 32.467 32.500 -0.025 0.000 0.824 56 K HN 0.300 nan 8.250 nan 0.000 0.510 57 E N 0.639 120.854 120.200 0.026 0.000 2.276 57 E HA 0.123 4.472 4.350 -0.001 0.000 0.193 57 E C -0.174 176.517 176.600 0.153 0.000 0.983 57 E CA 0.035 56.482 56.400 0.078 0.000 0.861 57 E CB 0.333 30.080 29.700 0.078 0.000 0.817 57 E HN 0.290 nan 8.360 nan 0.000 0.485 58 L N 2.397 123.683 121.223 0.105 0.000 2.288 58 L HA 0.241 4.580 4.340 -0.001 0.000 0.283 58 L C -0.118 176.780 176.870 0.047 0.000 1.072 58 L CA -0.214 54.729 54.840 0.171 0.000 0.862 58 L CB 0.485 42.569 42.059 0.042 0.000 1.245 58 L HN 0.001 nan 8.230 nan 0.000 0.432 59 N N 3.048 121.792 118.700 0.072 0.000 2.527 59 N HA 0.228 4.967 4.740 -0.001 0.000 0.236 59 N C -1.219 174.117 175.510 -0.290 0.000 0.999 59 N CA -0.438 52.571 53.050 -0.068 0.000 0.935 59 N CB 0.539 39.032 38.487 0.009 0.000 1.132 59 N HN 0.570 nan 8.380 nan 0.000 0.511 60 H N 2.466 121.259 119.070 -0.461 0.000 3.029 60 H HA 0.297 4.853 4.556 -0.001 0.000 0.358 60 H C -2.098 173.040 175.328 -0.316 0.000 1.129 60 H CA -1.304 54.398 56.048 -0.576 0.000 1.230 60 H CB 2.136 31.322 29.762 -0.961 0.000 1.827 60 H HN 0.348 nan 8.280 nan 0.000 0.530 61 P HA -0.023 nan 4.420 nan 0.000 0.228 61 P C -0.273 176.968 177.300 -0.097 0.000 1.151 61 P CA 1.180 64.115 63.100 -0.275 0.000 0.770 61 P CB 0.211 31.704 31.700 -0.344 0.000 0.786 62 N N -1.374 117.378 118.700 0.088 0.000 2.200 62 N HA 0.210 4.949 4.740 -0.001 0.000 0.224 62 N C -0.165 175.350 175.510 0.008 0.000 1.179 62 N CA -0.150 52.931 53.050 0.053 0.000 0.877 62 N CB 0.549 39.086 38.487 0.083 0.000 1.072 62 N HN 0.088 nan 8.380 nan 0.000 0.519 63 I N 1.311 121.882 120.570 0.002 0.000 2.465 63 I HA 0.285 4.455 4.170 -0.001 0.000 0.291 63 I C 0.097 176.205 176.117 -0.014 0.000 1.014 63 I CA -1.255 60.049 61.300 0.005 0.000 1.093 63 I CB 2.039 40.010 38.000 -0.049 0.000 1.267 63 I HN -0.248 nan 8.210 nan 0.000 0.431 64 V N 4.602 124.528 119.914 0.021 0.000 2.681 64 V HA -0.119 4.000 4.120 -0.001 0.000 0.306 64 V C 0.510 176.645 176.094 0.068 0.000 1.077 64 V CA 0.069 62.392 62.300 0.037 0.000 1.224 64 V CB -0.303 31.546 31.823 0.044 0.000 0.879 64 V HN 0.702 nan 8.190 nan 0.000 0.494 65 K N 3.819 124.271 120.400 0.085 0.000 2.276 65 K HA 0.431 4.750 4.320 -0.001 0.000 0.285 65 K C -0.702 175.975 176.600 0.129 0.000 1.062 65 K CA -0.619 55.708 56.287 0.066 0.000 0.918 65 K CB 0.814 33.338 32.500 0.039 0.000 1.055 65 K HN 0.586 nan 8.250 nan 0.000 0.477 66 L N 6.596 127.845 121.223 0.043 0.000 2.261 66 L HA 0.225 4.565 4.340 -0.001 0.000 0.289 66 L C -0.002 176.798 176.870 -0.116 0.000 1.059 66 L CA 0.286 55.046 54.840 -0.134 0.000 0.816 66 L CB 0.651 42.592 42.059 -0.198 0.000 1.191 66 L HN 0.870 nan 8.230 nan 0.000 0.431 67 L N 2.689 123.844 121.223 -0.113 0.000 2.145 67 L HA 0.255 4.595 4.340 -0.001 0.000 0.201 67 L C 0.142 176.982 176.870 -0.050 0.000 1.075 67 L CA 0.618 55.433 54.840 -0.041 0.000 0.773 67 L CB 0.055 42.117 42.059 0.006 0.000 0.936 67 L HN 0.667 nan 8.230 nan 0.000 0.451 68 D N -2.411 117.936 120.400 -0.088 0.000 2.622 68 D HA 0.391 5.031 4.640 -0.001 0.000 0.255 68 D C -1.460 174.781 176.300 -0.098 0.000 1.246 68 D CA -0.249 53.716 54.000 -0.058 0.000 0.795 68 D CB 2.572 43.382 40.800 0.015 0.000 1.369 68 D HN -0.346 nan 8.370 nan 0.000 0.425 69 V N 2.331 122.213 119.914 -0.053 0.000 2.540 69 V HA 0.550 4.670 4.120 -0.001 0.000 0.302 69 V C -0.148 175.979 176.094 0.055 0.000 1.035 69 V CA -0.619 61.668 62.300 -0.021 0.000 0.873 69 V CB 1.666 33.473 31.823 -0.026 0.000 0.992 69 V HN 0.492 nan 8.190 nan 0.000 0.428 70 I N 3.800 124.449 120.570 0.131 0.000 2.378 70 I HA 0.424 4.594 4.170 -0.001 0.000 0.291 70 I C -0.648 175.636 176.117 0.279 0.000 0.992 70 I CA -0.409 61.008 61.300 0.196 0.000 1.154 70 I CB 1.291 39.419 38.000 0.214 0.000 1.315 70 I HN 0.592 nan 8.210 nan 0.000 0.448 71 H N 4.562 123.682 119.070 0.085 0.000 2.641 71 H HA 0.435 4.991 4.556 -0.001 0.000 0.295 71 H C -0.089 175.280 175.328 0.068 0.000 1.070 71 H CA -0.300 55.784 56.048 0.059 0.000 1.257 71 H CB 0.709 30.494 29.762 0.039 0.000 1.393 71 H HN 0.630 nan 8.280 nan 0.000 0.464 72 T N -0.652 113.919 114.554 0.029 0.000 2.905 72 T HA 0.243 4.592 4.350 -0.001 0.000 0.283 72 T C 1.140 175.788 174.700 -0.087 0.000 1.031 72 T CA -0.838 61.272 62.100 0.017 0.000 1.002 72 T CB 1.623 70.540 68.868 0.080 0.000 1.200 72 T HN 0.576 nan 8.240 nan 0.000 0.560 73 E N -0.176 119.991 120.200 -0.056 0.000 2.274 73 E HA -0.072 4.277 4.350 -0.001 0.000 0.194 73 E C 0.914 177.466 176.600 -0.079 0.000 0.996 73 E CA 1.235 57.591 56.400 -0.074 0.000 0.840 73 E CB 0.021 29.699 29.700 -0.037 0.000 0.772 73 E HN 0.738 nan 8.360 nan 0.000 0.491 74 N N -0.979 117.681 118.700 -0.067 0.000 2.419 74 N HA 0.122 4.862 4.740 -0.001 0.000 0.216 74 N C -0.408 175.038 175.510 -0.106 0.000 1.118 74 N CA -0.038 52.971 53.050 -0.069 0.000 0.850 74 N CB 0.648 39.112 38.487 -0.039 0.000 1.292 74 N HN -0.188 nan 8.380 nan 0.000 0.467 75 K N 0.090 120.413 120.400 -0.128 0.000 2.385 75 K HA 0.533 4.852 4.320 -0.001 0.000 0.248 75 K C -1.855 174.598 176.600 -0.244 0.000 0.955 75 K CA -0.884 55.250 56.287 -0.255 0.000 0.816 75 K CB 2.536 34.795 32.500 -0.401 0.000 1.250 75 K HN -0.097 nan 8.250 nan 0.000 0.434 76 L N 2.725 123.774 121.223 -0.289 0.000 2.372 76 L HA 0.443 4.782 4.340 -0.001 0.000 0.274 76 L C -1.876 174.886 176.870 -0.181 0.000 0.988 76 L CA -0.266 54.492 54.840 -0.138 0.000 0.833 76 L CB 0.722 42.740 42.059 -0.069 0.000 1.236 76 L HN 0.504 nan 8.230 nan 0.000 0.410 77 Y N 5.232 125.539 120.300 0.011 0.000 2.330 77 Y HA 0.576 5.125 4.550 -0.001 0.000 0.336 77 Y C -0.200 175.672 175.900 -0.045 0.000 1.036 77 Y CA -0.688 57.405 58.100 -0.011 0.000 1.125 77 Y CB 1.458 39.893 38.460 -0.040 0.000 1.194 77 Y HN 0.372 nan 8.280 nan 0.000 0.469 78 L N 4.386 125.664 121.223 0.092 0.000 2.295 78 L HA 0.540 4.880 4.340 -0.001 0.000 0.285 78 L C -0.790 175.940 176.870 -0.234 0.000 1.035 78 L CA -1.087 53.678 54.840 -0.125 0.000 0.806 78 L CB 1.373 43.328 42.059 -0.173 0.000 1.214 78 L HN 0.345 nan 8.230 nan 0.000 0.426 79 V N 3.979 123.676 119.914 -0.362 0.000 2.293 79 V HA 0.352 4.472 4.120 -0.001 0.000 0.275 79 V C -0.213 175.709 176.094 -0.287 0.000 1.021 79 V CA -0.298 61.842 62.300 -0.267 0.000 0.815 79 V CB 0.737 32.412 31.823 -0.246 0.000 1.025 79 V HN 0.399 nan 8.190 nan 0.000 0.448 80 F N 2.500 122.457 119.950 0.012 0.000 2.399 80 F HA 0.429 4.956 4.527 -0.001 0.000 0.328 80 F C 1.100 176.930 175.800 0.050 0.000 1.084 80 F CA -0.880 57.137 58.000 0.027 0.000 1.053 80 F CB 0.892 39.911 39.000 0.033 0.000 1.209 80 F HN 0.619 nan 8.300 nan 0.000 0.502 81 E N 1.457 121.796 120.200 0.231 0.000 2.485 81 E HA -0.087 4.262 4.350 -0.001 0.000 0.266 81 E C -1.375 175.355 176.600 0.215 0.000 1.090 81 E CA -0.156 56.357 56.400 0.188 0.000 0.987 81 E CB 0.533 30.306 29.700 0.123 0.000 0.974 81 E HN 0.529 nan 8.360 nan 0.000 0.455 82 F N 2.566 122.541 119.950 0.042 0.000 2.436 82 F HA 0.453 4.979 4.527 -0.001 0.000 0.340 82 F C -1.476 174.303 175.800 -0.036 0.000 1.113 82 F CA -0.962 57.035 58.000 -0.005 0.000 1.022 82 F CB 0.839 39.814 39.000 -0.041 0.000 1.128 82 F HN 0.359 nan 8.300 nan 0.000 0.466 83 L N 5.694 126.419 121.223 -0.829 0.000 2.354 83 L HA 0.371 4.710 4.340 -0.001 0.000 0.269 83 L C 0.426 176.771 176.870 -0.874 0.000 1.005 83 L CA -0.542 53.940 54.840 -0.596 0.000 0.819 83 L CB 1.707 43.605 42.059 -0.269 0.000 1.311 83 L HN 0.614 nan 8.230 nan 0.000 0.423 84 H N -0.234 118.561 119.070 -0.458 0.000 2.462 84 H HA 0.058 4.613 4.556 -0.001 0.000 0.292 84 H C 0.149 175.365 175.328 -0.186 0.000 1.049 84 H CA 0.993 56.897 56.048 -0.239 0.000 1.334 84 H CB 0.223 29.966 29.762 -0.031 0.000 1.404 84 H HN 0.589 nan 8.280 nan 0.000 0.544 85 Q N -0.663 119.079 119.800 -0.096 0.000 2.890 85 Q HA 0.144 4.484 4.340 -0.001 0.000 0.332 85 Q C -1.723 174.221 176.000 -0.094 0.000 0.784 85 Q CA -0.913 54.840 55.803 -0.084 0.000 0.880 85 Q CB 1.231 29.974 28.738 0.007 0.000 1.367 85 Q HN 0.173 nan 8.270 nan 0.000 0.491 86 D N -0.418 119.956 120.400 -0.043 0.000 2.392 86 D HA 0.291 4.930 4.640 -0.001 0.000 0.246 86 D C 0.401 176.718 176.300 0.029 0.000 1.013 86 D CA -0.949 53.023 54.000 -0.046 0.000 0.993 86 D CB 1.131 41.903 40.800 -0.048 0.000 1.219 86 D HN 0.535 nan 8.370 nan 0.000 0.538 87 L N 0.053 121.288 121.223 0.020 0.000 2.156 87 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 87 L C 1.843 178.817 176.870 0.173 0.000 1.095 87 L CA 1.472 56.386 54.840 0.124 0.000 0.770 87 L CB -0.443 41.655 42.059 0.066 0.000 0.914 87 L HN 0.528 nan 8.230 nan 0.000 0.439 88 K N 0.702 121.160 120.400 0.097 0.000 2.097 88 K HA -0.197 4.123 4.320 -0.001 0.000 0.205 88 K C 2.022 178.680 176.600 0.096 0.000 1.050 88 K CA 1.539 57.881 56.287 0.091 0.000 0.938 88 K CB -0.023 32.511 32.500 0.056 0.000 0.718 88 K HN 0.145 nan 8.250 nan 0.000 0.442 89 K N -1.153 119.310 120.400 0.106 0.000 2.044 89 K HA -0.009 4.310 4.320 -0.001 0.000 0.204 89 K C 1.909 178.606 176.600 0.161 0.000 1.049 89 K CA 1.026 57.376 56.287 0.105 0.000 0.945 89 K CB -0.335 32.218 32.500 0.089 0.000 0.724 89 K HN 0.058 nan 8.250 nan 0.000 0.440 90 F N 1.819 121.792 119.950 0.039 0.000 2.091 90 F HA -0.285 4.241 4.527 -0.001 0.000 0.299 90 F C 1.967 177.803 175.800 0.059 0.000 1.103 90 F CA 1.689 59.723 58.000 0.057 0.000 1.228 90 F CB -0.338 38.719 39.000 0.095 0.000 0.984 90 F HN -0.005 nan 8.300 nan 0.000 0.477 91 M N 0.038 119.634 119.600 -0.006 0.000 2.115 91 M HA -0.296 4.183 4.480 -0.001 0.000 0.258 91 M C 1.907 178.149 176.300 -0.096 0.000 1.071 91 M CA 2.390 57.631 55.300 -0.099 0.000 1.100 91 M CB -0.719 31.898 32.600 0.029 0.000 1.292 91 M HN 0.001 nan 8.290 nan 0.000 0.415 92 D N 0.117 120.506 120.400 -0.019 0.000 2.158 92 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 92 D C 1.852 178.130 176.300 -0.037 0.000 0.995 92 D CA 1.695 55.687 54.000 -0.014 0.000 0.846 92 D CB -0.234 40.578 40.800 0.019 0.000 0.941 92 D HN 0.432 nan 8.370 nan 0.000 0.456 93 A N -0.120 122.672 122.820 -0.047 0.000 1.872 93 A HA -0.047 4.272 4.320 -0.001 0.000 0.214 93 A C 2.248 179.767 177.584 -0.109 0.000 1.187 93 A CA 1.254 53.262 52.037 -0.047 0.000 0.614 93 A CB -0.292 18.706 19.000 -0.003 0.000 0.826 93 A HN 0.134 nan 8.150 nan 0.000 0.442 94 S N -0.021 115.539 115.700 -0.233 0.000 2.603 94 S HA 0.418 4.888 4.470 -0.001 0.000 0.220 94 S C 1.013 175.505 174.600 -0.179 0.000 0.967 94 S CA 0.220 58.249 58.200 -0.285 0.000 0.920 94 S CB -0.563 62.267 63.200 -0.617 0.000 0.773 94 S HN 0.748 nan 8.310 nan 0.000 0.529 95 A N 1.031 123.775 122.820 -0.127 0.000 2.492 95 A HA 0.406 4.725 4.320 -0.001 0.000 0.236 95 A C 1.257 178.802 177.584 -0.064 0.000 1.078 95 A CA 0.480 52.468 52.037 -0.082 0.000 0.773 95 A CB -0.357 18.611 19.000 -0.052 0.000 1.023 95 A HN 1.145 nan 8.150 nan 0.000 0.504 96 L N -0.130 121.061 121.223 -0.054 0.000 4.733 96 L HA -0.288 4.051 4.340 -0.001 0.000 0.388 96 L C 1.136 177.981 176.870 -0.041 0.000 0.773 96 L CA 3.581 58.395 54.840 -0.042 0.000 2.353 96 L CB -2.191 39.850 42.059 -0.031 0.000 1.139 96 L HN 1.132 nan 8.230 nan 0.000 0.635 97 T N -2.071 112.453 114.554 -0.050 0.000 3.023 97 T HA 0.609 4.959 4.350 -0.001 0.000 0.253 97 T C 1.343 176.013 174.700 -0.050 0.000 1.038 97 T CA 0.727 62.802 62.100 -0.041 0.000 0.962 97 T CB 0.143 68.992 68.868 -0.031 0.000 1.018 97 T HN 2.115 nan 8.240 nan 0.000 0.521 98 G N 1.454 110.213 108.800 -0.069 0.000 2.757 98 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.686 98 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.686 98 G C -0.636 174.206 174.900 -0.096 0.000 1.452 98 G CA -0.762 44.294 45.100 -0.073 0.000 0.922 98 G HN 0.579 nan 8.290 nan 0.000 0.588 99 I N 3.001 123.512 120.570 -0.098 0.000 2.371 99 I HA 0.257 4.426 4.170 -0.001 0.000 0.290 99 I C -1.541 174.562 176.117 -0.022 0.000 1.028 99 I CA -1.888 59.361 61.300 -0.085 0.000 1.345 99 I CB 1.467 39.434 38.000 -0.054 0.000 1.407 99 I HN 0.268 nan 8.210 nan 0.000 0.501 100 P HA -0.092 nan 4.420 nan 0.000 0.261 100 P C 0.884 178.186 177.300 0.002 0.000 1.165 100 P CA 0.007 63.106 63.100 -0.002 0.000 0.759 100 P CB 0.453 32.155 31.700 0.003 0.000 0.772 101 L N 5.530 126.760 121.223 0.012 0.000 2.081 101 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 101 L C -0.589 176.305 176.870 0.039 0.000 1.080 101 L CA 2.646 57.512 54.840 0.044 0.000 0.754 101 L CB -2.372 39.714 42.059 0.044 0.000 0.893 101 L HN 0.413 nan 8.230 nan 0.000 0.433 102 P HA -0.162 nan 4.420 nan 0.000 0.218 102 P C 1.901 179.174 177.300 -0.045 0.000 1.149 102 P CA 0.917 63.999 63.100 -0.030 0.000 0.817 102 P CB 0.026 31.702 31.700 -0.040 0.000 0.785 103 L N -0.795 120.382 121.223 -0.078 0.000 2.109 103 L HA -0.044 4.296 4.340 -0.001 0.000 0.207 103 L C 2.202 178.910 176.870 -0.271 0.000 1.086 103 L CA 1.421 56.126 54.840 -0.226 0.000 0.760 103 L CB -1.033 40.880 42.059 -0.243 0.000 0.910 103 L HN -0.158 nan 8.230 nan 0.000 0.437 104 I N -0.450 120.093 120.570 -0.045 0.000 2.163 104 I HA -0.359 3.811 4.170 -0.001 0.000 0.243 104 I C 2.507 178.780 176.117 0.261 0.000 1.085 104 I CA 1.734 63.122 61.300 0.147 0.000 1.347 104 I CB -0.532 37.612 38.000 0.241 0.000 1.044 104 I HN 0.294 nan 8.210 nan 0.000 0.408 105 K N 0.469 121.003 120.400 0.222 0.000 2.155 105 K HA -0.155 4.165 4.320 -0.001 0.000 0.203 105 K C 2.342 179.099 176.600 0.262 0.000 1.052 105 K CA 1.354 57.794 56.287 0.256 0.000 0.948 105 K CB 0.012 32.480 32.500 -0.053 0.000 0.728 105 K HN 0.105 nan 8.250 nan 0.000 0.448 106 S N -0.380 115.407 115.700 0.145 0.000 2.383 106 S HA -0.111 4.358 4.470 -0.001 0.000 0.227 106 S C 1.741 176.548 174.600 0.344 0.000 1.026 106 S CA 0.756 59.066 58.200 0.183 0.000 0.981 106 S CB -0.249 63.011 63.200 0.100 0.000 0.818 106 S HN 0.350 nan 8.310 nan 0.000 0.472 107 Y N 1.148 121.533 120.300 0.142 0.000 2.163 107 Y HA 0.012 4.562 4.550 -0.001 0.000 0.288 107 Y C 2.253 178.212 175.900 0.097 0.000 1.136 107 Y CA 0.443 58.605 58.100 0.104 0.000 1.147 107 Y CB -1.268 37.260 38.460 0.113 0.000 0.987 107 Y HN 0.273 nan 8.280 nan 0.000 0.509 108 L N -0.906 120.508 121.223 0.319 0.000 2.079 108 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 108 L C 2.196 179.138 176.870 0.119 0.000 1.081 108 L CA 1.502 56.464 54.840 0.203 0.000 0.752 108 L CB -0.977 41.166 42.059 0.141 0.000 0.896 108 L HN 0.104 nan 8.230 nan 0.000 0.433 109 F N 0.031 119.917 119.950 -0.107 0.000 2.053 109 F HA -0.182 4.344 4.527 -0.001 0.000 0.292 109 F C 2.466 178.101 175.800 -0.274 0.000 1.125 109 F CA 1.750 59.439 58.000 -0.518 0.000 1.193 109 F CB -0.757 37.984 39.000 -0.433 0.000 0.996 109 F HN 0.173 nan 8.300 nan 0.000 0.470 110 Q N 0.418 120.180 119.800 -0.064 0.000 2.007 110 Q HA -0.326 4.013 4.340 -0.001 0.000 0.214 110 Q C 2.273 178.176 176.000 -0.162 0.000 1.031 110 Q CA 2.915 58.655 55.803 -0.105 0.000 0.886 110 Q CB -1.118 27.625 28.738 0.010 0.000 0.992 110 Q HN 0.475 nan 8.270 nan 0.000 0.415 111 L N 0.014 121.170 121.223 -0.110 0.000 2.089 111 L HA -0.247 4.092 4.340 -0.001 0.000 0.213 111 L C 2.405 179.161 176.870 -0.189 0.000 1.079 111 L CA 1.073 55.829 54.840 -0.139 0.000 0.758 111 L CB -0.442 41.560 42.059 -0.095 0.000 0.891 111 L HN 0.264 nan 8.230 nan 0.000 0.433 112 L N -1.459 119.627 121.223 -0.228 0.000 2.341 112 L HA -0.092 4.247 4.340 -0.001 0.000 0.214 112 L C 2.565 179.257 176.870 -0.296 0.000 1.115 112 L CA 0.560 55.261 54.840 -0.233 0.000 0.820 112 L CB -0.137 41.797 42.059 -0.209 0.000 0.944 112 L HN 0.260 nan 8.230 nan 0.000 0.452 113 Q N -0.495 119.081 119.800 -0.374 0.000 2.083 113 Q HA -0.102 4.237 4.340 -0.001 0.000 0.198 113 Q C 2.207 177.983 176.000 -0.373 0.000 0.969 113 Q CA 1.441 57.030 55.803 -0.356 0.000 0.838 113 Q CB -0.190 28.341 28.738 -0.344 0.000 0.900 113 Q HN 0.546 nan 8.270 nan 0.000 0.436 114 G N 0.531 109.107 108.800 -0.374 0.000 2.403 114 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 114 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 114 G C 1.345 176.074 174.900 -0.286 0.000 1.154 114 G CA 0.053 44.875 45.100 -0.463 0.000 0.784 114 G HN 0.223 nan 8.290 nan 0.000 0.538 115 L N 0.597 121.658 121.223 -0.271 0.000 2.083 115 L HA -0.079 4.260 4.340 -0.001 0.000 0.209 115 L C 3.195 179.805 176.870 -0.432 0.000 1.083 115 L CA 1.527 56.157 54.840 -0.351 0.000 0.752 115 L CB -0.333 41.514 42.059 -0.353 0.000 0.899 115 L HN 0.346 nan 8.230 nan 0.000 0.433 116 A N -0.868 121.783 122.820 -0.281 0.000 1.930 116 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 116 A C 2.056 179.585 177.584 -0.092 0.000 1.175 116 A CA 1.177 53.117 52.037 -0.162 0.000 0.627 116 A CB -0.731 18.203 19.000 -0.109 0.000 0.815 116 A HN 0.443 nan 8.150 nan 0.000 0.443 117 F N 0.143 119.901 119.950 -0.319 0.000 2.146 117 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 117 F C 2.515 178.144 175.800 -0.286 0.000 1.096 117 F CA 1.715 59.488 58.000 -0.379 0.000 1.275 117 F CB -0.422 38.205 39.000 -0.623 0.000 1.008 117 F HN 0.301 nan 8.300 nan 0.000 0.480 118 C N -0.108 119.210 119.300 0.029 0.000 2.413 118 C HA -0.224 4.235 4.460 -0.001 0.000 0.276 118 C C 2.658 177.795 174.990 0.245 0.000 1.236 118 C CA 1.615 60.721 59.018 0.146 0.000 1.735 118 C CB -1.699 26.159 27.740 0.198 0.000 2.031 118 C HN 0.530 nan 8.230 nan 0.000 0.474 119 H N 0.494 119.647 119.070 0.137 0.000 2.456 119 H HA -0.113 4.443 4.556 -0.001 0.000 0.296 119 H C 2.345 177.792 175.328 0.198 0.000 1.079 119 H CA 1.480 57.674 56.048 0.243 0.000 1.322 119 H CB -0.001 29.875 29.762 0.190 0.000 1.388 119 H HN 0.614 nan 8.280 nan 0.000 0.538 120 S N -0.053 115.770 115.700 0.205 0.000 2.503 120 S HA -0.056 4.414 4.470 -0.001 0.000 0.217 120 S C 0.807 175.497 174.600 0.150 0.000 0.999 120 S CA 0.084 58.365 58.200 0.135 0.000 0.914 120 S CB 0.040 63.287 63.200 0.078 0.000 0.782 120 S HN 0.403 nan 8.310 nan 0.000 0.520 121 H N 2.777 121.732 119.070 -0.193 0.000 2.640 121 H HA 0.396 4.951 4.556 -0.001 0.000 0.312 121 H C 0.472 175.693 175.328 -0.178 0.000 1.110 121 H CA -0.217 55.706 56.048 -0.208 0.000 1.098 121 H CB -0.692 28.922 29.762 -0.245 0.000 1.485 121 H HN 0.545 nan 8.280 nan 0.000 0.526 122 R N -1.815 118.582 120.500 -0.172 0.000 3.387 122 R HA -0.151 4.188 4.340 -0.001 0.000 0.254 122 R C -1.387 174.662 176.300 -0.419 0.000 1.006 122 R CA 0.582 56.274 56.100 -0.681 0.000 0.677 122 R CB -3.078 26.773 30.300 -0.748 0.000 1.063 122 R HN 0.099 nan 8.270 nan 0.000 0.453 123 V N 1.367 121.342 119.914 0.102 0.000 2.448 123 V HA 0.420 4.539 4.120 -0.001 0.000 0.295 123 V C 0.468 176.872 176.094 0.517 0.000 1.025 123 V CA -0.854 61.626 62.300 0.300 0.000 0.859 123 V CB 1.771 33.757 31.823 0.271 0.000 0.988 123 V HN 0.296 nan 8.190 nan 0.000 0.431 124 L N 4.307 125.794 121.223 0.440 0.000 2.276 124 L HA 0.430 4.769 4.340 -0.001 0.000 0.286 124 L C 1.499 178.451 176.870 0.137 0.000 1.061 124 L CA -0.529 54.459 54.840 0.246 0.000 0.807 124 L CB 0.933 42.996 42.059 0.006 0.000 1.177 124 L HN 0.753 nan 8.230 nan 0.000 0.429 125 H N 4.485 123.569 119.070 0.024 0.000 2.333 125 H HA -0.028 4.527 4.556 -0.001 0.000 0.302 125 H C 1.115 176.311 175.328 -0.219 0.000 1.075 125 H CA 1.632 57.566 56.048 -0.190 0.000 1.348 125 H CB 0.519 30.085 29.762 -0.327 0.000 1.393 125 H HN 0.644 nan 8.280 nan 0.000 0.509 126 R N -0.718 119.736 120.500 -0.077 0.000 3.870 126 R HA -0.204 4.136 4.340 -0.001 0.000 0.463 126 R C -0.401 175.844 176.300 -0.092 0.000 0.790 126 R CA 1.547 57.525 56.100 -0.204 0.000 1.576 126 R CB -1.482 28.556 30.300 -0.436 0.000 2.233 126 R HN 0.401 nan 8.270 nan 0.000 0.463 127 D N 0.308 120.736 120.400 0.046 0.000 3.100 127 D HA 0.264 4.903 4.640 -0.001 0.000 0.350 127 D C -0.623 175.753 176.300 0.127 0.000 1.310 127 D CA -0.172 53.852 54.000 0.041 0.000 0.741 127 D CB 0.338 41.080 40.800 -0.098 0.000 1.248 127 D HN 0.073 nan 8.370 nan 0.000 0.527 128 L N 2.134 123.385 121.223 0.047 0.000 2.462 128 L HA 0.276 4.615 4.340 -0.001 0.000 0.272 128 L C 0.506 177.195 176.870 -0.302 0.000 1.166 128 L CA 0.511 55.227 54.840 -0.205 0.000 0.880 128 L CB 0.290 42.221 42.059 -0.213 0.000 1.142 128 L HN 0.185 nan 8.230 nan 0.000 0.473 129 K N 2.454 122.636 120.400 -0.362 0.000 2.597 129 K HA 0.381 4.701 4.320 -0.001 0.000 0.282 129 K C -2.827 173.579 176.600 -0.323 0.000 0.975 129 K CA -1.636 54.297 56.287 -0.590 0.000 0.867 129 K CB 1.328 33.478 32.500 -0.583 0.000 1.465 129 K HN -0.080 nan 8.250 nan 0.000 0.417 130 P HA -0.242 nan 4.420 nan 0.000 0.218 130 P C 0.806 178.063 177.300 -0.072 0.000 1.152 130 P CA 1.695 64.743 63.100 -0.086 0.000 0.857 130 P CB 0.143 31.857 31.700 0.023 0.000 0.787 131 Q N -1.449 118.304 119.800 -0.079 0.000 2.224 131 Q HA -0.079 4.260 4.340 -0.001 0.000 0.203 131 Q C 1.440 177.387 176.000 -0.089 0.000 0.970 131 Q CA 1.079 56.843 55.803 -0.066 0.000 0.865 131 Q CB -0.624 28.078 28.738 -0.060 0.000 0.922 131 Q HN 0.317 nan 8.270 nan 0.000 0.445 132 N N -0.596 118.035 118.700 -0.115 0.000 2.280 132 N HA 0.105 4.844 4.740 -0.001 0.000 0.192 132 N C -0.603 174.820 175.510 -0.146 0.000 1.109 132 N CA 0.248 53.227 53.050 -0.118 0.000 0.855 132 N CB 0.641 39.063 38.487 -0.108 0.000 0.974 132 N HN 0.214 nan 8.380 nan 0.000 0.482 133 L N 1.725 122.856 121.223 -0.153 0.000 2.265 133 L HA 0.427 4.766 4.340 -0.001 0.000 0.289 133 L C -0.341 176.428 176.870 -0.168 0.000 1.033 133 L CA -0.392 54.343 54.840 -0.174 0.000 0.814 133 L CB 1.207 43.161 42.059 -0.174 0.000 1.203 133 L HN -0.212 nan 8.230 nan 0.000 0.423 134 L N 5.500 126.615 121.223 -0.181 0.000 2.309 134 L HA 0.605 4.945 4.340 -0.001 0.000 0.282 134 L C -0.036 176.695 176.870 -0.232 0.000 1.036 134 L CA -0.596 54.132 54.840 -0.188 0.000 0.806 134 L CB 1.903 43.854 42.059 -0.179 0.000 1.220 134 L HN 0.555 nan 8.230 nan 0.000 0.429 135 I N 0.264 120.695 120.570 -0.233 0.000 2.569 135 I HA 0.581 4.751 4.170 -0.001 0.000 0.296 135 I C -0.897 175.119 176.117 -0.168 0.000 1.028 135 I CA -0.639 60.502 61.300 -0.265 0.000 1.082 135 I CB 2.030 39.818 38.000 -0.353 0.000 1.264 135 I HN 0.629 nan 8.210 nan 0.000 0.429 136 N N 2.698 121.320 118.700 -0.130 0.000 2.563 136 N HA 0.291 5.030 4.740 -0.001 0.000 0.288 136 N C 0.604 175.994 175.510 -0.200 0.000 1.246 136 N CA 0.054 53.055 53.050 -0.082 0.000 0.946 136 N CB 1.090 39.584 38.487 0.012 0.000 1.213 136 N HN 0.770 nan 8.380 nan 0.000 0.578 137 T N -2.642 111.667 114.554 -0.409 0.000 3.072 137 T HA 0.018 4.368 4.350 -0.001 0.000 0.266 137 T C 0.613 175.211 174.700 -0.171 0.000 1.127 137 T CA 1.062 62.953 62.100 -0.348 0.000 1.107 137 T CB -0.218 68.343 68.868 -0.513 0.000 0.910 137 T HN 0.582 nan 8.240 nan 0.000 0.513 138 E N 0.936 121.063 120.200 -0.121 0.000 2.479 138 E HA 0.394 4.743 4.350 -0.001 0.000 0.193 138 E C 1.436 178.025 176.600 -0.019 0.000 1.049 138 E CA 0.349 56.717 56.400 -0.054 0.000 0.870 138 E CB -0.186 29.494 29.700 -0.034 0.000 0.944 138 E HN 0.556 nan 8.360 nan 0.000 0.492 139 G N 0.680 109.470 108.800 -0.017 0.000 2.176 139 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.252 139 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.252 139 G C 0.337 175.317 174.900 0.134 0.000 1.024 139 G CA 0.049 45.202 45.100 0.088 0.000 0.755 139 G HN 0.498 nan 8.290 nan 0.000 0.507 140 A N -0.414 122.415 122.820 0.015 0.000 2.425 140 A HA 0.704 5.024 4.320 -0.001 0.000 0.249 140 A C 0.442 177.937 177.584 -0.148 0.000 1.084 140 A CA 0.198 52.218 52.037 -0.029 0.000 0.781 140 A CB 0.651 19.624 19.000 -0.044 0.000 1.019 140 A HN 1.232 nan 8.150 nan 0.000 0.490 141 I N 1.526 121.965 120.570 -0.218 0.000 2.509 141 I HA 0.458 4.627 4.170 -0.001 0.000 0.293 141 I C -0.869 175.116 176.117 -0.220 0.000 1.020 141 I CA -0.630 60.437 61.300 -0.389 0.000 1.088 141 I CB 1.625 39.144 38.000 -0.802 0.000 1.267 141 I HN 0.661 nan 8.210 nan 0.000 0.430 142 K N 7.880 128.162 120.400 -0.196 0.000 2.427 142 K HA 0.497 4.816 4.320 -0.001 0.000 0.252 142 K C -1.193 175.345 176.600 -0.104 0.000 0.931 142 K CA -0.848 55.369 56.287 -0.118 0.000 0.793 142 K CB 2.720 35.167 32.500 -0.087 0.000 1.211 142 K HN 0.538 nan 8.250 nan 0.000 0.426 143 L N 2.051 123.241 121.223 -0.055 0.000 2.456 143 L HA 0.331 4.670 4.340 -0.001 0.000 0.272 143 L C 0.423 177.388 176.870 0.158 0.000 1.189 143 L CA 0.124 54.946 54.840 -0.030 0.000 0.846 143 L CB 0.523 42.585 42.059 0.005 0.000 1.111 143 L HN 0.822 nan 8.230 nan 0.000 0.475 144 A N 1.622 124.495 122.820 0.088 0.000 2.535 144 A HA 0.466 4.785 4.320 -0.001 0.000 0.296 144 A C -0.643 177.058 177.584 0.195 0.000 1.248 144 A CA -0.466 51.686 52.037 0.192 0.000 0.686 144 A CB 0.943 19.921 19.000 -0.037 0.000 1.315 144 A HN 0.692 nan 8.150 nan 0.000 0.460 145 D N -1.236 119.234 120.400 0.117 0.000 3.142 145 D HA -0.152 4.488 4.640 -0.001 0.000 0.221 145 D C -0.610 175.705 176.300 0.024 0.000 1.193 145 D CA 0.679 54.709 54.000 0.049 0.000 0.900 145 D CB -0.876 39.896 40.800 -0.047 0.000 0.886 145 D HN 0.421 nan 8.370 nan 0.000 0.399 146 F N -0.046 119.865 119.950 -0.066 0.000 2.663 146 F HA 0.284 4.811 4.527 -0.001 0.000 0.299 146 F C 2.249 177.950 175.800 -0.165 0.000 1.143 146 F CA 0.276 58.184 58.000 -0.153 0.000 1.387 146 F CB 0.304 39.294 39.000 -0.015 0.000 1.019 146 F HN 0.321 nan 8.300 nan 0.000 0.523 147 G N 0.133 108.905 108.800 -0.046 0.000 2.442 147 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.219 147 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.219 147 G C 1.415 176.244 174.900 -0.118 0.000 1.141 147 G CA 0.497 45.532 45.100 -0.107 0.000 0.763 147 G HN 0.386 nan 8.290 nan 0.000 0.554 148 L N 1.003 122.112 121.223 -0.191 0.000 2.685 148 L HA 0.414 4.753 4.340 -0.001 0.000 0.233 148 L C 1.318 178.045 176.870 -0.238 0.000 1.173 148 L CA -0.640 54.083 54.840 -0.194 0.000 0.961 148 L CB -0.031 41.887 42.059 -0.234 0.000 1.217 148 L HN 0.190 nan 8.230 nan 0.000 0.478 149 A N 0.915 123.620 122.820 -0.192 0.000 2.407 149 A HA 0.586 4.905 4.320 -0.001 0.000 0.248 149 A C 0.085 177.665 177.584 -0.006 0.000 1.082 149 A CA -0.115 51.852 52.037 -0.116 0.000 0.785 149 A CB 0.385 19.410 19.000 0.040 0.000 1.020 149 A HN 0.231 nan 8.150 nan 0.000 0.489 150 R N 0.535 121.052 120.500 0.029 0.000 2.628 150 R HA 0.564 4.903 4.340 -0.001 0.000 0.288 150 R C -0.454 175.939 176.300 0.155 0.000 0.980 150 R CA -0.413 55.737 56.100 0.084 0.000 0.891 150 R CB 1.903 32.242 30.300 0.065 0.000 1.188 150 R HN 0.874 nan 8.270 nan 0.000 0.450 151 A N 2.830 125.723 122.820 0.122 0.000 2.440 151 A HA 0.366 4.685 4.320 -0.001 0.000 0.251 151 A C 0.191 177.847 177.584 0.121 0.000 1.089 151 A CA -0.185 51.894 52.037 0.071 0.000 0.779 151 A CB -0.295 18.711 19.000 0.011 0.000 1.022 151 A HN 0.698 nan 8.150 nan 0.000 0.492 152 F N 1.012 120.980 119.950 0.029 0.000 2.805 152 F HA 0.453 4.980 4.527 -0.001 0.000 0.317 152 F C 1.209 177.009 175.800 0.001 0.000 1.146 152 F CA -0.428 57.583 58.000 0.017 0.000 1.265 152 F CB -0.408 38.597 39.000 0.009 0.000 0.992 152 F HN 0.522 nan 8.300 nan 0.000 0.511 153 G N 0.995 109.683 108.800 -0.186 0.000 2.550 153 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.222 153 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.222 153 G C 0.490 175.388 174.900 -0.003 0.000 1.113 153 G CA 1.295 46.336 45.100 -0.099 0.000 0.748 153 G HN 0.317 nan 8.290 nan 0.000 0.585 154 V N 0.916 120.854 119.914 0.041 0.000 2.680 154 V HA 0.385 4.505 4.120 -0.001 0.000 0.309 154 V C -2.130 174.005 176.094 0.069 0.000 1.052 154 V CA -1.778 60.544 62.300 0.037 0.000 0.908 154 V CB 2.328 34.172 31.823 0.034 0.000 1.001 154 V HN -0.048 nan 8.190 nan 0.000 0.431 155 P HA 0.060 nan 4.420 nan 0.000 0.264 155 P C -0.709 176.640 177.300 0.082 0.000 1.183 155 P CA 0.175 63.226 63.100 -0.083 0.000 0.763 155 P CB 0.305 31.676 31.700 -0.549 0.000 0.807 156 V N 5.472 125.522 119.914 0.227 0.000 2.465 156 V HA 0.250 4.370 4.120 -0.001 0.000 0.279 156 V C 0.807 177.213 176.094 0.520 0.000 1.045 156 V CA -0.313 62.193 62.300 0.343 0.000 0.938 156 V CB 0.782 32.785 31.823 0.300 0.000 0.986 156 V HN 0.481 nan 8.190 nan 0.000 0.467 157 R N 2.397 123.179 120.500 0.469 0.000 2.428 157 R HA 0.513 4.853 4.340 -0.001 0.000 0.294 157 R C -0.022 176.460 176.300 0.304 0.000 1.000 157 R CA -0.607 55.700 56.100 0.345 0.000 0.960 157 R CB 0.595 31.028 30.300 0.222 0.000 1.076 157 R HN 0.736 nan 8.270 nan 0.000 0.475 158 T N 0.470 115.046 114.554 0.038 0.000 2.853 158 T HA 0.008 4.358 4.350 -0.001 0.000 0.298 158 T C 0.132 174.943 174.700 0.184 0.000 0.978 158 T CA -0.275 61.789 62.100 -0.061 0.000 1.152 158 T CB 0.035 68.739 68.868 -0.274 0.000 0.914 158 T HN 0.377 nan 8.240 nan 0.000 0.539 159 Y N 2.873 123.216 120.300 0.072 0.000 2.828 159 Y HA -0.053 4.496 4.550 -0.001 0.000 0.359 159 Y C 2.520 178.442 175.900 0.037 0.000 1.258 159 Y CA -0.474 57.681 58.100 0.092 0.000 1.652 159 Y CB -0.144 38.405 38.460 0.149 0.000 1.232 159 Y HN 0.987 nan 8.280 nan 0.000 0.513 160 T N -0.623 113.990 114.554 0.099 0.000 2.680 160 T HA -0.343 4.006 4.350 -0.001 0.000 0.268 160 T C 0.646 175.378 174.700 0.053 0.000 1.033 160 T CA 1.944 64.072 62.100 0.046 0.000 1.152 160 T CB -0.350 68.533 68.868 0.025 0.000 0.859 160 T HN 0.732 nan 8.240 nan 0.000 0.452 161 H N 1.325 120.434 119.070 0.065 0.000 2.386 161 H HA 0.327 4.882 4.556 -0.001 0.000 0.232 161 H C -0.587 174.815 175.328 0.125 0.000 1.416 161 H CA -0.707 55.381 56.048 0.066 0.000 1.285 161 H CB 0.129 29.910 29.762 0.031 0.000 1.625 161 H HN 0.388 nan 8.280 nan 0.000 0.521 162 E N 1.044 121.403 120.200 0.264 0.000 2.708 162 E HA -0.091 4.258 4.350 -0.001 0.000 0.260 162 E C -0.059 176.702 176.600 0.269 0.000 0.937 162 E CA 0.248 56.846 56.400 0.331 0.000 0.953 162 E CB 1.778 31.601 29.700 0.205 0.000 0.915 162 E HN 0.162 nan 8.360 nan 0.000 0.487 163 V N 5.216 125.307 119.914 0.295 0.000 2.125 163 V HA 0.062 4.181 4.120 -0.001 0.000 0.263 163 V C -0.116 176.041 176.094 0.106 0.000 1.365 163 V CA 0.024 62.427 62.300 0.172 0.000 1.276 163 V CB -0.084 31.823 31.823 0.140 0.000 1.350 163 V HN 0.482 nan 8.190 nan 0.000 0.487 164 V N 2.447 122.406 119.914 0.075 0.000 3.374 164 V HA 0.329 4.448 4.120 -0.001 0.000 0.486 164 V C 0.201 176.326 176.094 0.052 0.000 1.595 164 V CA -0.009 62.303 62.300 0.019 0.000 1.863 164 V CB -0.396 31.398 31.823 -0.049 0.000 1.242 164 V HN 0.695 nan 8.190 nan 0.000 0.631 165 T N 1.139 115.729 114.554 0.061 0.000 0.542 165 T HA -0.158 4.191 4.350 -0.001 0.000 0.774 165 T C 0.237 175.030 174.700 0.155 0.000 0.992 165 T CA 1.164 63.322 62.100 0.096 0.000 4.076 165 T CB -0.068 68.892 68.868 0.153 0.000 2.303 165 T HN 0.324 nan 8.240 nan 0.000 0.398 166 L N 3.333 124.652 121.223 0.160 0.000 2.347 166 L HA 0.375 4.714 4.340 -0.001 0.000 0.196 166 L C 1.900 178.949 176.870 0.299 0.000 1.072 166 L CA 1.122 56.084 54.840 0.204 0.000 0.817 166 L CB -0.487 41.688 42.059 0.193 0.000 1.029 166 L HN 0.855 nan 8.230 nan 0.000 0.478 167 W N -0.175 121.104 121.300 -0.034 0.000 2.313 167 W HA -0.228 4.432 4.660 -0.001 0.000 0.293 167 W C 1.689 178.023 176.519 -0.308 0.000 1.216 167 W CA 1.103 58.293 57.345 -0.258 0.000 1.223 167 W CB -1.069 28.042 29.460 -0.581 0.000 1.138 167 W HN 0.248 nan 8.180 nan 0.000 0.535 168 Y N -1.038 119.518 120.300 0.428 0.000 2.607 168 Y HA 0.275 4.825 4.550 -0.001 0.000 0.266 168 Y C 1.226 177.359 175.900 0.389 0.000 1.178 168 Y CA -0.696 57.644 58.100 0.400 0.000 1.226 168 Y CB -0.555 38.081 38.460 0.292 0.000 1.144 168 Y HN -0.311 nan 8.280 nan 0.000 0.528 169 R N 1.667 122.382 120.500 0.359 0.000 2.539 169 R HA 0.606 4.945 4.340 -0.001 0.000 0.275 169 R C 0.073 176.315 176.300 -0.098 0.000 1.077 169 R CA -0.185 56.019 56.100 0.174 0.000 1.097 169 R CB 0.551 30.913 30.300 0.104 0.000 1.018 169 R HN 0.220 nan 8.270 nan 0.000 0.483 170 A N 5.144 127.811 122.820 -0.255 0.000 2.322 170 A HA 0.317 4.637 4.320 -0.001 0.000 0.269 170 A C -1.715 175.485 177.584 -0.641 0.000 1.094 170 A CA -1.539 49.994 52.037 -0.840 0.000 0.807 170 A CB 0.372 19.114 19.000 -0.429 0.000 1.047 170 A HN 0.781 nan 8.150 nan 0.000 0.487 171 P HA -0.175 nan 4.420 nan 0.000 0.218 171 P C 0.912 178.258 177.300 0.077 0.000 1.149 171 P CA 1.475 64.410 63.100 -0.275 0.000 0.817 171 P CB 0.140 31.763 31.700 -0.127 0.000 0.785 172 E N 0.505 120.751 120.200 0.077 0.000 2.216 172 E HA -0.068 4.281 4.350 -0.001 0.000 0.192 172 E C 2.085 178.736 176.600 0.084 0.000 0.988 172 E CA 0.626 57.205 56.400 0.299 0.000 0.834 172 E CB -1.099 28.780 29.700 0.299 0.000 0.772 172 E HN 0.295 nan 8.360 nan 0.000 0.479 173 I N 0.984 121.530 120.570 -0.039 0.000 2.353 173 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 173 I C 2.608 178.691 176.117 -0.056 0.000 1.119 173 I CA 0.695 61.936 61.300 -0.098 0.000 1.417 173 I CB -0.172 37.756 38.000 -0.120 0.000 1.078 173 I HN 0.011 nan 8.210 nan 0.000 0.421 174 L N 0.045 121.248 121.223 -0.033 0.000 2.093 174 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 174 L C 2.175 179.069 176.870 0.040 0.000 1.085 174 L CA 1.233 56.066 54.840 -0.011 0.000 0.755 174 L CB -0.242 41.793 42.059 -0.040 0.000 0.904 174 L HN 0.266 nan 8.230 nan 0.000 0.435 175 L N -0.363 120.913 121.223 0.089 0.000 2.599 175 L HA 0.106 4.446 4.340 -0.001 0.000 0.230 175 L C 0.981 177.882 176.870 0.051 0.000 1.141 175 L CA 0.397 55.310 54.840 0.123 0.000 0.877 175 L CB -0.298 41.852 42.059 0.152 0.000 1.009 175 L HN 0.471 nan 8.230 nan 0.000 0.447 176 G N -0.399 108.407 108.800 0.010 0.000 2.255 176 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.239 176 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.239 176 G C 0.125 174.994 174.900 -0.052 0.000 1.083 176 G CA -0.142 44.939 45.100 -0.032 0.000 0.826 176 G HN 0.271 nan 8.290 nan 0.000 0.493 177 C N -0.156 119.115 119.300 -0.048 0.000 2.662 177 C HA 0.389 4.848 4.460 -0.001 0.000 0.420 177 C C 2.195 177.098 174.990 -0.145 0.000 1.314 177 C CA 0.496 59.478 59.018 -0.060 0.000 1.963 177 C CB 0.368 28.101 27.740 -0.012 0.000 2.686 177 C HN 0.656 nan 8.230 nan 0.000 0.609 178 K N 1.699 121.986 120.400 -0.189 0.000 2.228 178 K HA 0.031 4.350 4.320 -0.001 0.000 0.202 178 K C -0.598 175.659 176.600 -0.571 0.000 1.051 178 K CA 1.221 57.273 56.287 -0.391 0.000 0.960 178 K CB 0.115 32.321 32.500 -0.490 0.000 0.743 178 K HN 0.663 nan 8.250 nan 0.000 0.458 179 Y N -1.040 119.236 120.300 -0.041 0.000 2.485 179 Y HA 0.267 4.816 4.550 -0.001 0.000 0.345 179 Y C 0.021 175.879 175.900 -0.070 0.000 0.998 179 Y CA -1.588 56.499 58.100 -0.021 0.000 1.059 179 Y CB 0.674 39.152 38.460 0.031 0.000 1.234 179 Y HN -0.140 nan 8.280 nan 0.000 0.461 180 Y N 0.973 121.373 120.300 0.167 0.000 2.220 180 Y HA 0.416 4.966 4.550 -0.001 0.000 0.347 180 Y C 0.859 176.738 175.900 -0.035 0.000 1.311 180 Y CA 0.802 58.927 58.100 0.042 0.000 1.593 180 Y CB 0.918 39.379 38.460 0.003 0.000 1.419 180 Y HN 0.664 nan 8.280 nan 0.000 0.614 181 S N -2.709 113.046 115.700 0.091 0.000 2.661 181 S HA 0.165 4.634 4.470 -0.001 0.000 0.268 181 S C 0.211 174.665 174.600 -0.243 0.000 1.162 181 S CA -0.307 57.803 58.200 -0.150 0.000 0.817 181 S CB 0.777 63.925 63.200 -0.088 0.000 1.141 181 S HN 0.644 nan 8.310 nan 0.000 0.477 182 T N -0.918 113.376 114.554 -0.432 0.000 2.915 182 T HA 0.097 4.447 4.350 -0.001 0.000 0.269 182 T C 2.100 176.697 174.700 -0.171 0.000 1.071 182 T CA 1.188 62.943 62.100 -0.575 0.000 1.132 182 T CB -1.016 67.376 68.868 -0.793 0.000 0.878 182 T HN 1.162 nan 8.240 nan 0.000 0.479 183 A N 2.409 125.191 122.820 -0.065 0.000 1.927 183 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 183 A C 2.739 180.401 177.584 0.130 0.000 1.185 183 A CA 2.344 54.414 52.037 0.054 0.000 0.639 183 A CB -1.438 17.582 19.000 0.033 0.000 0.820 183 A HN 0.863 nan 8.150 nan 0.000 0.451 184 V N -1.825 118.155 119.914 0.109 0.000 2.469 184 V HA -0.247 3.872 4.120 -0.001 0.000 0.251 184 V C 1.723 177.950 176.094 0.221 0.000 1.064 184 V CA 2.700 65.103 62.300 0.171 0.000 1.066 184 V CB -0.819 31.126 31.823 0.204 0.000 0.667 184 V HN 0.447 nan 8.190 nan 0.000 0.461 185 D N 0.398 120.910 120.400 0.185 0.000 2.149 185 D HA -0.013 4.627 4.640 -0.001 0.000 0.201 185 D C 2.221 178.644 176.300 0.204 0.000 0.972 185 D CA 1.435 55.558 54.000 0.205 0.000 0.835 185 D CB -0.068 40.907 40.800 0.291 0.000 0.966 185 D HN 0.442 nan 8.370 nan 0.000 0.476 186 I N 0.342 121.047 120.570 0.225 0.000 2.315 186 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 186 I C 2.399 178.642 176.117 0.210 0.000 1.117 186 I CA 0.649 62.059 61.300 0.184 0.000 1.404 186 I CB -0.900 37.201 38.000 0.168 0.000 1.071 186 I HN 0.276 nan 8.210 nan 0.000 0.419 187 W N 2.225 123.585 121.300 0.099 0.000 2.321 187 W HA -0.267 4.392 4.660 -0.001 0.000 0.306 187 W C 2.575 179.195 176.519 0.168 0.000 1.217 187 W CA 2.042 59.460 57.345 0.120 0.000 1.257 187 W CB -0.161 29.363 29.460 0.106 0.000 1.145 187 W HN 0.132 nan 8.180 nan 0.000 0.509 188 S N 0.995 116.929 115.700 0.390 0.000 2.348 188 S HA -0.213 4.256 4.470 -0.001 0.000 0.221 188 S C 1.714 176.413 174.600 0.166 0.000 1.033 188 S CA 1.424 59.813 58.200 0.315 0.000 1.010 188 S CB -0.924 62.415 63.200 0.232 0.000 0.891 188 S HN 0.073 nan 8.310 nan 0.000 0.442 189 L N 2.031 123.311 121.223 0.095 0.000 2.081 189 L HA -0.076 4.263 4.340 -0.001 0.000 0.212 189 L C 2.574 179.498 176.870 0.089 0.000 1.080 189 L CA 1.779 56.653 54.840 0.057 0.000 0.754 189 L CB -1.832 40.239 42.059 0.021 0.000 0.893 189 L HN 0.408 nan 8.230 nan 0.000 0.433 190 G N -1.343 107.486 108.800 0.047 0.000 2.529 190 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.219 190 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.219 190 G C 1.702 176.598 174.900 -0.007 0.000 1.177 190 G CA 1.249 46.352 45.100 0.004 0.000 0.773 190 G HN 0.505 nan 8.290 nan 0.000 0.573 191 C N 0.435 119.720 119.300 -0.024 0.000 2.425 191 C HA 0.097 4.556 4.460 -0.001 0.000 0.277 191 C C 2.797 177.873 174.990 0.144 0.000 1.280 191 C CA 0.330 59.372 59.018 0.040 0.000 1.744 191 C CB -0.924 26.976 27.740 0.266 0.000 1.989 191 C HN 0.453 nan 8.230 nan 0.000 0.491 192 I N -0.239 120.454 120.570 0.206 0.000 2.500 192 I HA -0.102 4.067 4.170 -0.001 0.000 0.252 192 I C 2.452 178.701 176.117 0.219 0.000 1.142 192 I CA 1.174 62.593 61.300 0.197 0.000 1.451 192 I CB -0.643 37.416 38.000 0.098 0.000 1.093 192 I HN 0.237 nan 8.210 nan 0.000 0.430 193 F N 2.713 122.674 119.950 0.017 0.000 2.075 193 F HA -0.181 4.345 4.527 -0.001 0.000 0.297 193 F C 2.539 178.312 175.800 -0.045 0.000 1.113 193 F CA 1.384 59.386 58.000 0.003 0.000 1.218 193 F CB -0.757 38.220 39.000 -0.039 0.000 0.984 193 F HN 0.004 nan 8.300 nan 0.000 0.472 194 A N -0.311 122.420 122.820 -0.149 0.000 1.933 194 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 194 A C 2.292 179.739 177.584 -0.229 0.000 1.175 194 A CA 1.811 53.632 52.037 -0.359 0.000 0.628 194 A CB -0.953 17.813 19.000 -0.390 0.000 0.814 194 A HN 0.572 nan 8.150 nan 0.000 0.444 195 E N -0.739 119.409 120.200 -0.086 0.000 2.046 195 E HA -0.131 4.218 4.350 -0.001 0.000 0.190 195 E C 2.076 178.670 176.600 -0.010 0.000 0.982 195 E CA 1.013 57.390 56.400 -0.039 0.000 0.800 195 E CB -0.191 29.556 29.700 0.078 0.000 0.756 195 E HN 0.634 nan 8.360 nan 0.000 0.449 196 M N 0.094 119.727 119.600 0.054 0.000 2.089 196 M HA -0.226 4.253 4.480 -0.001 0.000 0.257 196 M C 2.304 178.595 176.300 -0.015 0.000 1.071 196 M CA 1.382 56.720 55.300 0.064 0.000 1.096 196 M CB -0.204 32.497 32.600 0.169 0.000 1.330 196 M HN 0.095 nan 8.290 nan 0.000 0.403 197 V N -0.100 119.765 119.914 -0.082 0.000 2.270 197 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 197 V C 2.512 178.524 176.094 -0.136 0.000 1.043 197 V CA 2.324 64.544 62.300 -0.133 0.000 1.014 197 V CB -0.960 30.703 31.823 -0.267 0.000 0.645 197 V HN 0.657 nan 8.190 nan 0.000 0.447 198 T N -3.162 111.292 114.554 -0.167 0.000 3.100 198 T HA 0.037 4.386 4.350 -0.001 0.000 0.253 198 T C 1.164 175.789 174.700 -0.124 0.000 1.118 198 T CA 0.354 62.358 62.100 -0.161 0.000 1.058 198 T CB -0.091 68.651 68.868 -0.209 0.000 0.953 198 T HN 0.517 nan 8.240 nan 0.000 0.515 199 R N -0.192 120.251 120.500 -0.096 0.000 3.840 199 R HA -0.146 4.194 4.340 -0.001 0.000 0.464 199 R C 0.176 176.439 176.300 -0.062 0.000 0.986 199 R CA 1.417 57.475 56.100 -0.071 0.000 1.305 199 R CB -1.751 28.506 30.300 -0.072 0.000 1.950 199 R HN 0.785 nan 8.270 nan 0.000 0.526 200 R N -0.381 120.066 120.500 -0.090 0.000 2.643 200 R HA 0.649 4.988 4.340 -0.001 0.000 0.269 200 R C -1.191 175.016 176.300 -0.154 0.000 1.037 200 R CA -0.057 55.982 56.100 -0.101 0.000 0.894 200 R CB 1.427 31.654 30.300 -0.121 0.000 1.238 200 R HN 0.071 nan 8.270 nan 0.000 0.459 201 A N 3.212 125.926 122.820 -0.176 0.000 2.524 201 A HA 0.114 4.433 4.320 -0.001 0.000 0.250 201 A C 0.843 178.161 177.584 -0.444 0.000 1.078 201 A CA -0.460 51.409 52.037 -0.281 0.000 0.761 201 A CB 0.251 18.976 19.000 -0.457 0.000 1.012 201 A HN 0.749 nan 8.150 nan 0.000 0.500 202 L N 3.036 123.961 121.223 -0.498 0.000 2.005 202 L HA 0.104 4.444 4.340 -0.001 0.000 0.207 202 L C 0.334 176.660 176.870 -0.906 0.000 1.072 202 L CA 1.887 56.251 54.840 -0.792 0.000 0.744 202 L CB -0.367 41.069 42.059 -1.038 0.000 0.895 202 L HN 0.615 nan 8.230 nan 0.000 0.433 203 F N 1.214 120.971 119.950 -0.322 0.000 2.371 203 F HA 0.408 4.934 4.527 -0.001 0.000 0.343 203 F C -2.150 173.290 175.800 -0.600 0.000 1.150 203 F CA -2.995 54.816 58.000 -0.315 0.000 1.220 203 F CB -0.049 38.875 39.000 -0.126 0.000 1.475 203 F HN 0.024 nan 8.300 nan 0.000 0.521 204 P HA 0.212 nan 4.420 nan 0.000 0.256 204 P C 0.410 177.297 177.300 -0.689 0.000 1.689 204 P CA 0.160 62.328 63.100 -1.554 0.000 1.124 204 P CB 0.838 31.724 31.700 -1.357 0.000 1.766 205 G N 1.765 110.380 108.800 -0.308 0.000 2.412 205 G HA2 0.221 4.180 3.960 -0.001 0.000 0.318 205 G HA3 0.221 4.180 3.960 -0.001 0.000 0.318 205 G C 0.070 175.126 174.900 0.261 0.000 1.146 205 G CA -0.333 44.799 45.100 0.053 0.000 0.882 205 G HN 0.124 nan 8.290 nan 0.000 0.501 206 D N -1.016 119.474 120.400 0.149 0.000 2.324 206 D HA 0.130 4.769 4.640 -0.001 0.000 0.212 206 D C 1.719 178.072 176.300 0.088 0.000 0.984 206 D CA 1.092 55.175 54.000 0.139 0.000 0.885 206 D CB 0.573 41.424 40.800 0.084 0.000 0.996 206 D HN 0.479 nan 8.370 nan 0.000 0.505 207 S N -1.581 114.148 115.700 0.048 0.000 2.911 207 S HA 0.349 4.818 4.470 -0.001 0.000 0.319 207 S C 0.843 175.444 174.600 0.003 0.000 1.154 207 S CA -0.707 57.506 58.200 0.023 0.000 0.857 207 S CB 1.410 64.603 63.200 -0.011 0.000 1.279 207 S HN -0.138 nan 8.310 nan 0.000 0.593 208 E N -0.232 119.958 120.200 -0.018 0.000 2.072 208 E HA -0.046 4.303 4.350 -0.001 0.000 0.191 208 E C 1.700 178.248 176.600 -0.087 0.000 0.985 208 E CA 1.136 57.516 56.400 -0.034 0.000 0.801 208 E CB -0.223 29.459 29.700 -0.030 0.000 0.750 208 E HN 0.545 nan 8.360 nan 0.000 0.452 209 I N 1.145 121.636 120.570 -0.132 0.000 2.617 209 I HA -0.158 4.011 4.170 -0.001 0.000 0.256 209 I C 1.643 177.533 176.117 -0.379 0.000 1.167 209 I CA 1.091 62.230 61.300 -0.268 0.000 1.469 209 I CB 0.095 37.916 38.000 -0.298 0.000 1.098 209 I HN -0.051 nan 8.210 nan 0.000 0.436 210 D N -0.208 120.059 120.400 -0.222 0.000 2.123 210 D HA -0.278 4.361 4.640 -0.001 0.000 0.196 210 D C 2.129 178.390 176.300 -0.065 0.000 0.992 210 D CA 1.247 55.166 54.000 -0.135 0.000 0.833 210 D CB 0.057 40.825 40.800 -0.053 0.000 0.954 210 D HN 0.328 nan 8.370 nan 0.000 0.455 211 Q N -0.214 119.547 119.800 -0.065 0.000 2.123 211 Q HA 0.004 4.344 4.340 -0.001 0.000 0.199 211 Q C 2.087 177.985 176.000 -0.170 0.000 0.966 211 Q CA 0.878 56.645 55.803 -0.060 0.000 0.845 211 Q CB -0.274 28.453 28.738 -0.017 0.000 0.907 211 Q HN 0.356 nan 8.270 nan 0.000 0.439 212 L N -0.701 120.377 121.223 -0.241 0.000 2.079 212 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 212 L C 1.647 178.112 176.870 -0.675 0.000 1.081 212 L CA 0.985 55.497 54.840 -0.546 0.000 0.752 212 L CB -0.228 41.548 42.059 -0.473 0.000 0.896 212 L HN 0.294 nan 8.230 nan 0.000 0.433 213 F N -0.527 119.151 119.950 -0.454 0.000 2.270 213 F HA -0.012 4.514 4.527 -0.001 0.000 0.295 213 F C 2.592 178.434 175.800 0.069 0.000 1.087 213 F CA 0.638 58.573 58.000 -0.108 0.000 1.365 213 F CB -0.552 38.498 39.000 0.083 0.000 1.056 213 F HN -0.107 nan 8.300 nan 0.000 0.506 214 R N 0.140 120.743 120.500 0.172 0.000 2.105 214 R HA -0.173 4.166 4.340 -0.001 0.000 0.239 214 R C 2.220 178.634 176.300 0.191 0.000 1.135 214 R CA 1.605 57.806 56.100 0.168 0.000 0.967 214 R CB -0.574 29.815 30.300 0.147 0.000 0.861 214 R HN 0.272 nan 8.270 nan 0.000 0.442 215 I N -0.236 120.266 120.570 -0.113 0.000 2.202 215 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 215 I C 1.668 177.943 176.117 0.264 0.000 1.091 215 I CA 1.089 62.235 61.300 -0.256 0.000 1.368 215 I CB -0.152 37.637 38.000 -0.351 0.000 1.058 215 I HN 0.060 nan 8.210 nan 0.000 0.410 216 F N 1.341 121.436 119.950 0.241 0.000 2.234 216 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 216 F C 2.489 178.531 175.800 0.402 0.000 1.087 216 F CA 1.055 59.243 58.000 0.314 0.000 1.340 216 F CB -0.948 38.122 39.000 0.117 0.000 1.031 216 F HN 0.174 nan 8.300 nan 0.000 0.500 217 R N -1.030 119.737 120.500 0.445 0.000 2.313 217 R HA 0.079 4.418 4.340 -0.001 0.000 0.199 217 R C 0.932 177.273 176.300 0.068 0.000 0.958 217 R CA 1.239 57.359 56.100 0.033 0.000 1.047 217 R CB -0.930 29.135 30.300 -0.391 0.000 0.955 217 R HN 0.065 nan 8.270 nan 0.000 0.481 218 T N -0.179 114.513 114.554 0.229 0.000 3.056 218 T HA 0.257 4.606 4.350 -0.001 0.000 0.243 218 T C 1.289 176.141 174.700 0.254 0.000 0.995 218 T CA 0.188 62.407 62.100 0.198 0.000 1.091 218 T CB 0.236 69.276 68.868 0.286 0.000 0.990 218 T HN 0.100 nan 8.240 nan 0.000 0.464 219 L N 0.598 122.027 121.223 0.343 0.000 2.766 219 L HA 0.481 4.820 4.340 -0.001 0.000 0.242 219 L C 1.069 178.179 176.870 0.400 0.000 1.136 219 L CA -0.260 54.783 54.840 0.338 0.000 0.933 219 L CB 0.161 42.340 42.059 0.200 0.000 1.241 219 L HN 0.455 nan 8.230 nan 0.000 0.522 220 G N 0.377 109.427 108.800 0.417 0.000 2.699 220 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.686 220 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.686 220 G C -0.351 174.718 174.900 0.281 0.000 1.301 220 G CA -0.811 44.502 45.100 0.356 0.000 0.816 220 G HN -0.079 nan 8.290 nan 0.000 0.595 221 T N 4.115 118.658 114.554 -0.019 0.000 2.761 221 T HA 0.520 4.870 4.350 -0.001 0.000 0.296 221 T C -1.576 172.899 174.700 -0.376 0.000 0.934 221 T CA -0.207 61.584 62.100 -0.515 0.000 1.091 221 T CB 1.196 69.769 68.868 -0.491 0.000 0.896 221 T HN 0.631 nan 8.240 nan 0.000 0.515 222 P HA 0.082 nan 4.420 nan 0.000 0.261 222 P C -0.553 176.629 177.300 -0.197 0.000 1.183 222 P CA -0.120 62.770 63.100 -0.350 0.000 0.761 222 P CB 0.499 31.966 31.700 -0.388 0.000 0.785 223 D N 1.722 122.060 120.400 -0.103 0.000 2.442 223 D HA 0.116 4.755 4.640 -0.001 0.000 0.254 223 D C 0.835 177.083 176.300 -0.085 0.000 1.069 223 D CA -0.732 53.205 54.000 -0.104 0.000 1.017 223 D CB 0.815 41.581 40.800 -0.058 0.000 1.172 223 D HN 0.193 nan 8.370 nan 0.000 0.561 224 E N -0.349 119.786 120.200 -0.109 0.000 2.331 224 E HA -0.068 4.281 4.350 -0.001 0.000 0.199 224 E C 1.898 178.505 176.600 0.011 0.000 1.008 224 E CA 0.537 56.897 56.400 -0.067 0.000 0.843 224 E CB 0.004 29.652 29.700 -0.087 0.000 0.761 224 E HN 0.310 nan 8.360 nan 0.000 0.507 225 V N 0.533 120.459 119.914 0.020 0.000 2.379 225 V HA -0.164 3.955 4.120 -0.001 0.000 0.245 225 V C 2.399 178.547 176.094 0.089 0.000 1.044 225 V CA 1.025 63.351 62.300 0.045 0.000 1.036 225 V CB -0.234 31.608 31.823 0.031 0.000 0.664 225 V HN 0.075 nan 8.190 nan 0.000 0.453 226 V N -2.040 117.939 119.914 0.108 0.000 2.407 226 V HA -0.060 4.059 4.120 -0.001 0.000 0.245 226 V C 0.744 176.997 176.094 0.265 0.000 1.041 226 V CA 1.191 63.587 62.300 0.159 0.000 1.040 226 V CB 0.055 31.968 31.823 0.150 0.000 0.671 226 V HN 0.742 nan 8.190 nan 0.000 0.455 227 W N 1.976 123.287 121.300 0.019 0.000 2.330 227 W HA 0.439 5.099 4.660 -0.001 0.000 0.286 227 W C -3.137 173.366 176.519 -0.028 0.000 1.019 227 W CA -3.471 53.888 57.345 0.023 0.000 1.485 227 W CB 0.458 29.923 29.460 0.008 0.000 1.457 227 W HN 0.081 nan 8.180 nan 0.000 0.359 228 P HA 0.213 nan 4.420 nan 0.000 0.258 228 P C 0.928 178.224 177.300 -0.007 0.000 1.187 228 P CA 2.328 65.474 63.100 0.076 0.000 0.767 228 P CB 0.525 32.285 31.700 0.100 0.000 0.770 229 G N 2.142 110.842 108.800 -0.167 0.000 2.278 229 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.210 229 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.210 229 G C 0.997 175.608 174.900 -0.481 0.000 1.000 229 G CA 0.092 45.044 45.100 -0.246 0.000 0.635 229 G HN 0.479 nan 8.290 nan 0.000 0.495 230 V N 2.227 121.687 119.914 -0.756 0.000 2.324 230 V HA -0.174 3.946 4.120 -0.001 0.000 0.250 230 V C 3.032 178.585 176.094 -0.902 0.000 1.060 230 V CA 4.245 65.888 62.300 -1.095 0.000 1.042 230 V CB -0.667 30.402 31.823 -1.256 0.000 0.650 230 V HN 1.114 nan 8.190 nan 0.000 0.450 231 T N -2.723 111.315 114.554 -0.860 0.000 3.072 231 T HA -0.034 4.316 4.350 -0.001 0.000 0.266 231 T C 1.417 175.791 174.700 -0.544 0.000 1.127 231 T CA 1.243 62.715 62.100 -1.046 0.000 1.107 231 T CB -0.309 68.149 68.868 -0.683 0.000 0.910 231 T HN 0.534 nan 8.240 nan 0.000 0.513 232 S N 0.946 116.418 115.700 -0.380 0.000 2.582 232 S HA 0.419 4.889 4.470 -0.001 0.000 0.234 232 S C 0.351 174.850 174.600 -0.168 0.000 0.961 232 S CA -0.436 57.635 58.200 -0.215 0.000 0.953 232 S CB -0.315 62.785 63.200 -0.167 0.000 0.800 232 S HN 0.497 nan 8.310 nan 0.000 0.471 233 M N 1.747 121.234 119.600 -0.188 0.000 2.277 233 M HA 0.282 4.762 4.480 -0.001 0.000 0.350 233 M C -1.847 174.430 176.300 -0.038 0.000 1.180 233 M CA -2.325 52.904 55.300 -0.118 0.000 1.103 233 M CB 0.680 33.181 32.600 -0.164 0.000 1.577 233 M HN -0.173 nan 8.290 nan 0.000 0.459 234 P HA -0.192 nan 4.420 nan 0.000 0.218 234 P C -0.125 177.165 177.300 -0.017 0.000 1.152 234 P CA 1.600 64.681 63.100 -0.033 0.000 0.857 234 P CB 0.179 31.854 31.700 -0.042 0.000 0.787 235 D N -4.396 116.014 120.400 0.017 0.000 2.395 235 D HA 0.054 4.694 4.640 -0.001 0.000 0.213 235 D C 0.209 176.553 176.300 0.074 0.000 1.110 235 D CA -0.281 53.741 54.000 0.037 0.000 0.835 235 D CB -0.393 40.449 40.800 0.069 0.000 0.965 235 D HN 0.196 nan 8.370 nan 0.000 0.505 236 Y N 1.859 122.126 120.300 -0.055 0.000 2.379 236 Y HA 0.248 4.797 4.550 -0.001 0.000 0.337 236 Y C -0.138 175.514 175.900 -0.413 0.000 1.238 236 Y CA -0.001 58.048 58.100 -0.085 0.000 1.405 236 Y CB 0.502 38.886 38.460 -0.127 0.000 1.310 236 Y HN -0.335 nan 8.280 nan 0.000 0.569 237 K N 6.271 125.633 120.400 -1.731 0.000 2.468 237 K HA 0.261 4.581 4.320 -0.001 0.000 0.252 237 K C -2.383 173.435 176.600 -1.303 0.000 0.932 237 K CA -1.838 53.685 56.287 -1.274 0.000 0.794 237 K CB 2.251 33.953 32.500 -1.330 0.000 1.241 237 K HN 0.315 nan 8.250 nan 0.000 0.428 238 P HA -0.126 nan 4.420 nan 0.000 0.225 238 P C 1.284 178.440 177.300 -0.240 0.000 1.156 238 P CA 0.657 63.620 63.100 -0.229 0.000 0.787 238 P CB 0.324 32.002 31.700 -0.037 0.000 0.802 239 S N -0.652 114.878 115.700 -0.283 0.000 2.399 239 S HA -0.212 4.258 4.470 -0.001 0.000 0.235 239 S C 0.769 175.293 174.600 -0.127 0.000 1.063 239 S CA 0.850 58.929 58.200 -0.202 0.000 1.070 239 S CB -1.265 61.810 63.200 -0.207 0.000 0.904 239 S HN -0.107 nan 8.310 nan 0.000 0.456 240 F N 3.679 123.451 119.950 -0.297 0.000 2.623 240 F HA 0.264 4.791 4.527 -0.001 0.000 0.383 240 F C -1.506 174.020 175.800 -0.456 0.000 1.077 240 F CA -2.589 55.205 58.000 -0.343 0.000 1.268 240 F CB -0.502 38.228 39.000 -0.449 0.000 1.053 240 F HN 0.215 nan 8.300 nan 0.000 0.571 241 P HA 0.036 nan 4.420 nan 0.000 0.269 241 P C -0.965 175.901 177.300 -0.723 0.000 1.215 241 P CA -0.240 62.470 63.100 -0.650 0.000 0.780 241 P CB 0.617 31.633 31.700 -1.140 0.000 0.898 242 K N 1.965 122.071 120.400 -0.490 0.000 2.432 242 K HA 0.214 4.533 4.320 -0.001 0.000 0.226 242 K C -0.092 176.439 176.600 -0.114 0.000 1.057 242 K CA -0.417 55.698 56.287 -0.286 0.000 1.034 242 K CB 0.413 32.826 32.500 -0.145 0.000 1.561 242 K HN 0.438 nan 8.250 nan 0.000 0.492 243 W N 0.879 122.130 121.300 -0.081 0.000 1.966 243 W HA 0.449 5.108 4.660 -0.001 0.000 0.367 243 W C 0.518 177.032 176.519 -0.008 0.000 1.451 243 W CA -1.058 56.267 57.345 -0.034 0.000 1.538 243 W CB 0.329 29.777 29.460 -0.021 0.000 1.251 243 W HN 0.336 nan 8.180 nan 0.000 0.671 244 A N 0.939 123.913 122.820 0.256 0.000 2.380 244 A HA 0.592 4.911 4.320 -0.001 0.000 0.315 244 A C -0.340 177.333 177.584 0.149 0.000 1.101 244 A CA -1.022 51.106 52.037 0.153 0.000 0.771 244 A CB 1.221 20.284 19.000 0.105 0.000 1.287 244 A HN 0.584 nan 8.150 nan 0.000 0.436 245 R N 1.754 122.334 120.500 0.133 0.000 2.421 245 R HA 0.123 4.463 4.340 -0.001 0.000 0.305 245 R C -0.291 176.079 176.300 0.116 0.000 1.039 245 R CA 0.078 56.265 56.100 0.145 0.000 1.003 245 R CB 0.221 30.594 30.300 0.122 0.000 0.959 245 R HN 0.829 nan 8.270 nan 0.000 0.427 246 Q N 2.431 122.309 119.800 0.131 0.000 2.454 246 Q HA 0.023 4.363 4.340 -0.001 0.000 0.247 246 Q C -0.552 175.538 176.000 0.151 0.000 1.028 246 Q CA -0.162 55.703 55.803 0.104 0.000 0.910 246 Q CB 0.736 29.518 28.738 0.074 0.000 1.276 246 Q HN 0.594 nan 8.270 nan 0.000 0.489 247 D N 1.374 121.836 120.400 0.103 0.000 2.383 247 D HA -0.015 4.624 4.640 -0.001 0.000 0.252 247 D C 0.416 176.843 176.300 0.212 0.000 1.166 247 D CA 0.011 54.083 54.000 0.121 0.000 0.879 247 D CB 0.437 41.272 40.800 0.059 0.000 1.164 247 D HN 0.385 nan 8.370 nan 0.000 0.462 248 F N 1.288 121.208 119.950 -0.051 0.000 2.373 248 F HA -0.170 4.356 4.527 -0.001 0.000 0.300 248 F C 2.488 178.235 175.800 -0.088 0.000 1.080 248 F CA 0.617 58.569 58.000 -0.079 0.000 1.417 248 F CB -0.744 38.204 39.000 -0.087 0.000 1.070 248 F HN 0.271 nan 8.300 nan 0.000 0.546 249 S N -1.206 114.552 115.700 0.096 0.000 2.603 249 S HA -0.067 4.402 4.470 -0.001 0.000 0.229 249 S C 1.517 176.098 174.600 -0.031 0.000 0.972 249 S CA 0.469 58.677 58.200 0.013 0.000 0.935 249 S CB -0.309 62.900 63.200 0.014 0.000 0.769 249 S HN 0.426 nan 8.310 nan 0.000 0.536 250 K N 0.229 120.605 120.400 -0.040 0.000 2.391 250 K HA 0.270 4.589 4.320 -0.001 0.000 0.197 250 K C 1.486 178.001 176.600 -0.141 0.000 1.087 250 K CA 0.295 56.535 56.287 -0.077 0.000 1.012 250 K CB 0.185 32.653 32.500 -0.054 0.000 0.925 250 K HN 0.214 nan 8.250 nan 0.000 0.547 251 V N 1.775 121.568 119.914 -0.202 0.000 2.255 251 V HA -0.106 4.013 4.120 -0.001 0.000 0.243 251 V C 1.213 177.099 176.094 -0.346 0.000 1.038 251 V CA 1.243 63.338 62.300 -0.343 0.000 1.008 251 V CB 0.073 31.529 31.823 -0.612 0.000 0.645 251 V HN 0.148 nan 8.190 nan 0.000 0.449 252 V N -2.672 117.043 119.914 -0.332 0.000 2.315 252 V HA 0.435 4.555 4.120 -0.001 0.000 0.265 252 V C -2.062 173.914 176.094 -0.197 0.000 1.019 252 V CA -1.522 60.598 62.300 -0.301 0.000 0.824 252 V CB 0.561 32.145 31.823 -0.399 0.000 1.072 252 V HN 0.220 nan 8.190 nan 0.000 0.448 253 P HA 0.044 nan 4.420 nan 0.000 0.215 253 P C -1.171 176.078 177.300 -0.086 0.000 1.157 253 P CA 1.447 64.485 63.100 -0.103 0.000 0.863 253 P CB -0.893 30.752 31.700 -0.093 0.000 0.787 254 P HA 0.076 nan 4.420 nan 0.000 0.252 254 P C -0.210 177.060 177.300 -0.051 0.000 1.265 254 P CA 0.487 63.547 63.100 -0.066 0.000 0.775 254 P CB -0.208 31.452 31.700 -0.066 0.000 1.128 255 L N 1.261 122.442 121.223 -0.070 0.000 2.341 255 L HA 0.409 4.748 4.340 -0.001 0.000 0.278 255 L C -0.175 176.686 176.870 -0.015 0.000 1.005 255 L CA -1.099 53.707 54.840 -0.057 0.000 0.818 255 L CB 1.388 43.340 42.059 -0.178 0.000 1.259 255 L HN -0.216 nan 8.230 nan 0.000 0.418 256 D N 1.959 122.388 120.400 0.049 0.000 2.346 256 D HA 0.010 4.649 4.640 -0.001 0.000 0.249 256 D C 0.511 176.847 176.300 0.059 0.000 1.308 256 D CA 0.096 54.135 54.000 0.064 0.000 0.987 256 D CB 0.457 41.321 40.800 0.105 0.000 1.114 256 D HN 0.664 nan 8.370 nan 0.000 0.529 257 E N -1.269 118.969 120.200 0.063 0.000 2.216 257 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 257 E C 1.005 177.656 176.600 0.085 0.000 0.988 257 E CA 0.619 57.052 56.400 0.055 0.000 0.834 257 E CB 0.117 29.842 29.700 0.042 0.000 0.772 257 E HN 0.397 nan 8.360 nan 0.000 0.479 258 D N -0.301 120.184 120.400 0.141 0.000 2.103 258 D HA -0.073 4.566 4.640 -0.001 0.000 0.199 258 D C 1.940 178.334 176.300 0.155 0.000 0.978 258 D CA 1.158 55.303 54.000 0.241 0.000 0.829 258 D CB -0.523 40.472 40.800 0.325 0.000 0.981 258 D HN 0.234 nan 8.370 nan 0.000 0.464 259 G N 0.555 109.349 108.800 -0.010 0.000 2.442 259 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.219 259 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.219 259 G C 1.735 176.489 174.900 -0.244 0.000 1.141 259 G CA 0.465 45.219 45.100 -0.575 0.000 0.763 259 G HN 0.222 nan 8.290 nan 0.000 0.554 260 R N 0.018 120.473 120.500 -0.076 0.000 2.093 260 R HA 0.057 4.397 4.340 -0.001 0.000 0.224 260 R C 2.882 179.196 176.300 0.023 0.000 1.101 260 R CA 0.900 57.012 56.100 0.020 0.000 0.979 260 R CB -0.468 29.871 30.300 0.065 0.000 0.877 260 R HN 0.395 nan 8.270 nan 0.000 0.441 261 S N 1.513 117.226 115.700 0.022 0.000 2.369 261 S HA -0.207 4.263 4.470 -0.001 0.000 0.225 261 S C 1.930 176.507 174.600 -0.039 0.000 1.043 261 S CA 1.664 59.898 58.200 0.057 0.000 1.074 261 S CB -0.273 63.079 63.200 0.252 0.000 0.962 261 S HN 0.253 nan 8.310 nan 0.000 0.433 262 L N 1.308 122.351 121.223 -0.301 0.000 2.017 262 L HA 0.027 4.367 4.340 -0.001 0.000 0.208 262 L C 2.237 179.012 176.870 -0.158 0.000 1.073 262 L CA 1.934 56.446 54.840 -0.547 0.000 0.745 262 L CB -0.964 40.526 42.059 -0.948 0.000 0.894 262 L HN 0.478 nan 8.230 nan 0.000 0.432 263 L N -0.345 120.877 121.223 -0.000 0.000 2.081 263 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 263 L C 2.665 179.636 176.870 0.169 0.000 1.080 263 L CA 2.296 57.228 54.840 0.152 0.000 0.754 263 L CB -1.052 41.056 42.059 0.081 0.000 0.893 263 L HN 0.642 nan 8.230 nan 0.000 0.433 264 S N -2.138 113.649 115.700 0.145 0.000 2.461 264 S HA -0.130 4.339 4.470 -0.001 0.000 0.228 264 S C 1.784 176.398 174.600 0.023 0.000 1.005 264 S CA 0.689 58.895 58.200 0.010 0.000 0.942 264 S CB -0.415 62.475 63.200 -0.517 0.000 0.776 264 S HN 0.674 nan 8.310 nan 0.000 0.514 265 Q N 0.362 120.188 119.800 0.043 0.000 2.212 265 Q HA 0.230 4.569 4.340 -0.001 0.000 0.199 265 Q C 2.092 178.143 176.000 0.085 0.000 0.950 265 Q CA 0.818 56.678 55.803 0.094 0.000 0.863 265 Q CB -0.288 28.477 28.738 0.044 0.000 0.944 265 Q HN 0.587 nan 8.270 nan 0.000 0.465 266 M N 0.283 119.910 119.600 0.045 0.000 2.279 266 M HA -0.112 4.367 4.480 -0.001 0.000 0.264 266 M C 1.064 177.368 176.300 0.006 0.000 1.062 266 M CA 1.224 56.547 55.300 0.040 0.000 1.099 266 M CB 0.140 32.750 32.600 0.018 0.000 1.394 266 M HN 0.129 nan 8.290 nan 0.000 0.426 267 L N -1.175 120.024 121.223 -0.040 0.000 3.017 267 L HA 0.217 4.556 4.340 -0.001 0.000 0.255 267 L C 0.415 177.304 176.870 0.031 0.000 1.247 267 L CA -0.440 54.256 54.840 -0.239 0.000 1.038 267 L CB -0.618 41.218 42.059 -0.372 0.000 1.380 267 L HN 0.203 nan 8.230 nan 0.000 0.548 268 H N -0.610 118.483 119.070 0.039 0.000 2.871 268 H HA -0.067 4.488 4.556 -0.001 0.000 0.355 268 H C 0.305 175.634 175.328 0.001 0.000 1.092 268 H CA 0.934 56.992 56.048 0.017 0.000 1.420 268 H CB 1.309 31.075 29.762 0.008 0.000 1.400 268 H HN 0.080 nan 8.280 nan 0.000 0.604 269 Y N 0.663 120.910 120.300 -0.088 0.000 2.231 269 Y HA -0.121 4.428 4.550 -0.001 0.000 0.294 269 Y C 1.199 176.535 175.900 -0.940 0.000 1.120 269 Y CA 0.905 58.788 58.100 -0.363 0.000 1.141 269 Y CB 0.088 38.444 38.460 -0.175 0.000 1.022 269 Y HN 0.585 nan 8.280 nan 0.000 0.523 270 D N 0.820 120.943 120.400 -0.462 0.000 2.338 270 D HA 0.052 4.691 4.640 -0.001 0.000 0.255 270 D C -2.050 174.102 176.300 -0.246 0.000 1.237 270 D CA -1.922 51.717 54.000 -0.602 0.000 0.883 270 D CB 1.380 42.138 40.800 -0.071 0.000 1.087 270 D HN 0.070 nan 8.370 nan 0.000 0.485 271 P HA -0.035 nan 4.420 nan 0.000 0.226 271 P C 0.777 178.063 177.300 -0.024 0.000 1.153 271 P CA 0.452 63.508 63.100 -0.073 0.000 0.777 271 P CB 0.335 32.022 31.700 -0.022 0.000 0.794 272 N N -0.303 118.393 118.700 -0.008 0.000 2.459 272 N HA -0.071 4.668 4.740 -0.001 0.000 0.181 272 N C 1.166 176.654 175.510 -0.036 0.000 1.046 272 N CA 0.932 53.983 53.050 0.002 0.000 0.904 272 N CB -0.031 38.480 38.487 0.040 0.000 0.964 272 N HN 0.179 nan 8.380 nan 0.000 0.444 273 K N 0.200 120.544 120.400 -0.095 0.000 2.380 273 K HA 0.124 4.443 4.320 -0.001 0.000 0.198 273 K C 0.590 177.005 176.600 -0.307 0.000 1.070 273 K CA -0.228 55.919 56.287 -0.234 0.000 1.040 273 K CB 0.829 33.084 32.500 -0.409 0.000 0.903 273 K HN 0.073 nan 8.250 nan 0.000 0.549 274 R N 1.769 122.181 120.500 -0.147 0.000 2.585 274 R HA 0.078 4.417 4.340 -0.001 0.000 0.275 274 R C 0.117 176.407 176.300 -0.017 0.000 1.018 274 R CA 0.016 56.093 56.100 -0.038 0.000 1.072 274 R CB 0.165 30.511 30.300 0.077 0.000 0.953 274 R HN 0.077 nan 8.270 nan 0.000 0.419 275 I N 3.327 123.902 120.570 0.009 0.000 2.692 275 I HA -0.064 4.105 4.170 -0.001 0.000 0.284 275 I C 0.415 176.569 176.117 0.062 0.000 1.159 275 I CA 0.416 61.734 61.300 0.030 0.000 1.423 275 I CB 0.822 38.851 38.000 0.049 0.000 1.380 275 I HN 0.812 nan 8.210 nan 0.000 0.580 276 S N 5.735 121.476 115.700 0.067 0.000 2.645 276 S HA 0.416 4.885 4.470 -0.001 0.000 0.266 276 S C 1.003 175.661 174.600 0.097 0.000 1.258 276 S CA -0.175 58.081 58.200 0.094 0.000 0.990 276 S CB 1.660 64.913 63.200 0.089 0.000 0.967 276 S HN 0.785 nan 8.310 nan 0.000 0.556 277 A N 1.155 124.037 122.820 0.104 0.000 1.902 277 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 277 A C 2.164 179.767 177.584 0.032 0.000 1.181 277 A CA 1.794 53.854 52.037 0.039 0.000 0.623 277 A CB -0.954 18.020 19.000 -0.044 0.000 0.818 277 A HN 0.942 nan 8.150 nan 0.000 0.443 278 K N -0.397 120.033 120.400 0.049 0.000 2.057 278 K HA -0.010 4.309 4.320 -0.001 0.000 0.206 278 K C 2.152 178.797 176.600 0.075 0.000 1.050 278 K CA 1.128 57.442 56.287 0.044 0.000 0.935 278 K CB -0.331 32.201 32.500 0.053 0.000 0.715 278 K HN 0.355 nan 8.250 nan 0.000 0.439 279 A N 1.272 124.145 122.820 0.088 0.000 1.851 279 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 279 A C 2.399 180.083 177.584 0.166 0.000 1.195 279 A CA 2.111 54.215 52.037 0.112 0.000 0.622 279 A CB -1.270 17.788 19.000 0.096 0.000 0.831 279 A HN 0.469 nan 8.150 nan 0.000 0.444 280 A N -0.385 122.535 122.820 0.166 0.000 1.940 280 A HA -0.205 4.114 4.320 -0.001 0.000 0.221 280 A C 2.142 179.970 177.584 0.407 0.000 1.190 280 A CA 1.851 54.036 52.037 0.246 0.000 0.647 280 A CB -0.776 18.337 19.000 0.187 0.000 0.821 280 A HN 0.526 nan 8.150 nan 0.000 0.457 281 L N -1.472 119.896 121.223 0.242 0.000 2.275 281 L HA -0.134 4.205 4.340 -0.001 0.000 0.215 281 L C 2.608 179.711 176.870 0.389 0.000 1.119 281 L CA 0.795 55.762 54.840 0.211 0.000 0.790 281 L CB -0.301 41.745 42.059 -0.020 0.000 0.919 281 L HN 0.474 nan 8.230 nan 0.000 0.443 282 A N -2.433 120.577 122.820 0.317 0.000 2.275 282 A HA -0.022 4.297 4.320 -0.001 0.000 0.212 282 A C 0.822 178.583 177.584 0.294 0.000 1.201 282 A CA -0.208 51.986 52.037 0.261 0.000 0.843 282 A CB -0.501 18.599 19.000 0.168 0.000 0.873 282 A HN 0.285 nan 8.150 nan 0.000 0.492 283 H N 1.090 120.339 119.070 0.297 0.000 2.764 283 H HA 0.104 4.659 4.556 -0.001 0.000 0.341 283 H C -1.569 173.865 175.328 0.177 0.000 1.072 283 H CA -1.238 54.933 56.048 0.205 0.000 1.444 283 H CB 1.282 31.148 29.762 0.174 0.000 1.458 283 H HN 0.046 nan 8.280 nan 0.000 0.572 284 P HA -0.235 nan 4.420 nan 0.000 0.217 284 P C 1.483 178.828 177.300 0.076 0.000 1.148 284 P CA 0.978 64.048 63.100 -0.049 0.000 0.834 284 P CB -0.266 31.326 31.700 -0.181 0.000 0.783 285 F N -0.421 119.566 119.950 0.061 0.000 2.271 285 F HA -0.184 4.342 4.527 -0.001 0.000 0.302 285 F C 1.346 176.984 175.800 -0.270 0.000 1.063 285 F CA 1.395 59.318 58.000 -0.128 0.000 1.362 285 F CB -0.560 38.268 39.000 -0.286 0.000 1.060 285 F HN -0.200 nan 8.300 nan 0.000 0.521 286 F N -0.492 119.456 119.950 -0.005 0.000 2.639 286 F HA 0.204 4.730 4.527 -0.001 0.000 0.302 286 F C 1.893 177.536 175.800 -0.262 0.000 1.097 286 F CA -0.149 57.715 58.000 -0.227 0.000 1.294 286 F CB -0.661 38.314 39.000 -0.041 0.000 1.027 286 F HN -0.058 nan 8.300 nan 0.000 0.550 287 Q N 0.262 120.042 119.800 -0.034 0.000 2.172 287 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 287 Q C 0.556 176.499 176.000 -0.094 0.000 0.964 287 Q CA 1.303 57.082 55.803 -0.040 0.000 0.855 287 Q CB 0.087 28.811 28.738 -0.022 0.000 0.918 287 Q HN 0.327 nan 8.270 nan 0.000 0.444 288 D N -0.100 120.219 120.400 -0.135 0.000 3.035 288 D HA 0.042 4.681 4.640 -0.001 0.000 0.290 288 D C -0.494 175.700 176.300 -0.177 0.000 1.360 288 D CA -0.249 53.670 54.000 -0.134 0.000 0.862 288 D CB 0.153 40.884 40.800 -0.114 0.000 1.078 288 D HN -0.089 nan 8.370 nan 0.000 0.487 289 V N 1.874 121.652 119.914 -0.228 0.000 2.455 289 V HA 0.251 4.371 4.120 -0.001 0.000 0.273 289 V C 0.710 176.696 176.094 -0.180 0.000 1.045 289 V CA 0.246 62.387 62.300 -0.264 0.000 0.976 289 V CB 0.529 32.045 31.823 -0.512 0.000 0.993 289 V HN 0.540 nan 8.190 nan 0.000 0.475 290 T N 4.421 118.904 114.554 -0.118 0.000 2.990 290 T HA 0.475 4.825 4.350 -0.001 0.000 0.296 290 T C 0.254 174.930 174.700 -0.040 0.000 1.189 290 T CA -0.508 61.550 62.100 -0.071 0.000 0.938 290 T CB 0.772 69.605 68.868 -0.059 0.000 1.994 290 T HN 0.477 nan 8.240 nan 0.000 0.584 291 K N 2.140 122.528 120.400 -0.020 0.000 3.394 291 K HA 0.310 4.629 4.320 -0.001 0.000 0.175 291 K C -2.673 173.928 176.600 0.002 0.000 1.047 291 K CA -1.304 54.986 56.287 0.005 0.000 0.814 291 K CB 0.443 32.949 32.500 0.010 0.000 0.803 291 K HN 0.535 nan 8.250 nan 0.000 0.522 292 P HA 0.098 nan 4.420 nan 0.000 0.271 292 P C -0.157 177.137 177.300 -0.010 0.000 1.233 292 P CA -0.385 62.703 63.100 -0.019 0.000 0.789 292 P CB 0.737 32.413 31.700 -0.039 0.000 0.951 293 V N -1.622 118.288 119.914 -0.007 0.000 2.448 293 V HA 0.566 4.685 4.120 -0.001 0.000 0.295 293 V C -2.440 173.662 176.094 0.014 0.000 1.025 293 V CA -2.326 59.974 62.300 -0.001 0.000 0.859 293 V CB 1.123 32.944 31.823 -0.002 0.000 0.988 293 V HN 0.437 nan 8.190 nan 0.000 0.431 294 P HA 0.191 nan 4.420 nan 0.000 0.271 294 P C -0.575 176.818 177.300 0.156 0.000 1.218 294 P CA 0.013 63.141 63.100 0.046 0.000 0.780 294 P CB 0.374 31.939 31.700 -0.224 0.000 0.901 295 H N 2.844 121.996 119.070 0.137 0.000 2.864 295 H HA 0.154 4.710 4.556 -0.001 0.000 0.281 295 H C -0.560 174.890 175.328 0.203 0.000 1.093 295 H CA -0.804 55.318 56.048 0.124 0.000 1.453 295 H CB 0.509 30.331 29.762 0.100 0.000 1.462 295 H HN 0.166 nan 8.280 nan 0.000 0.480 296 L N 5.549 126.794 121.223 0.037 0.000 2.295 296 L HA 0.356 4.695 4.340 -0.001 0.000 0.288 296 L C 0.411 177.288 176.870 0.012 0.000 1.079 296 L CA 0.694 55.563 54.840 0.048 0.000 0.830 296 L CB -0.384 41.673 42.059 -0.004 0.000 1.200 296 L HN 0.997 nan 8.230 nan 0.000 0.438 297 R N 0.000 120.575 120.500 0.124 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