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 2b9y_1_A DATA FIRST_RESID 2 DATA SEQUENCE SISKDSRIAI IGAGPAGLAA GMYLEQAGFH DYTILERTDH VGGKCHSPNY DATA SEQUENCE HGRRYEMGAI MGVPSYDTIQ EIMDRTGDKV DGPKLRREFL HEDGEIYVPE DATA SEQUENCE KDPVRGPQVM AAVQKLGQLL ATKYQGYDAN GHYNKVHEDL MLPFDEFLAL DATA SEQUENCE NGCEAARDLW INPFTAFGYG HFDNVPAAYV LKYLDFVTMM SFAKGDLWTW DATA SEQUENCE ADGTQAMFEH LNATLEHPAE RNVDITRITR EDGKVHIHTT DWDRESDVLV DATA SEQUENCE LTVPLEKFLD YSDADDDERE YFSKIIHQQY MVDACLVKEY PTISGYVPDN DATA SEQUENCE MRPERLGHVM VYYHRWADDP HQIITTYLLR NHPDYADKTQ EECRQMVLDD DATA SEQUENCE METFGHPVEK IIEEQTWYYF PHVSSEDYKA GWYEKVEGMQ GRRNTFYAGE DATA SEQUENCE IMSFGNFDEV CHYSKDLVTR FFV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.059 0.000 1.055 2 S CA 0.000 58.239 58.200 0.066 0.000 1.107 2 S CB 0.000 63.254 63.200 0.090 0.000 0.593 3 I N 2.307 122.937 120.570 0.100 0.000 2.530 3 I HA 0.433 4.612 4.170 0.016 0.000 0.297 3 I C 0.423 176.731 176.117 0.320 0.000 1.011 3 I CA -0.739 60.641 61.300 0.134 0.000 1.107 3 I CB 2.045 40.002 38.000 -0.072 0.000 1.285 3 I HN 0.608 nan 8.210 nan 0.000 0.436 4 S N 4.125 119.961 115.700 0.227 0.000 2.549 4 S HA 0.096 4.575 4.470 0.016 0.000 0.283 4 S C 1.235 175.957 174.600 0.203 0.000 1.320 4 S CA -0.412 57.887 58.200 0.165 0.000 1.058 4 S CB 0.603 63.866 63.200 0.105 0.000 0.882 4 S HN 0.481 nan 8.310 nan 0.000 0.498 5 K N 3.169 123.534 120.400 -0.059 0.000 2.211 5 K HA -0.082 4.248 4.320 0.016 0.000 0.204 5 K C 0.969 177.576 176.600 0.012 0.000 1.047 5 K CA 1.140 57.249 56.287 -0.295 0.000 0.935 5 K CB -0.435 31.850 32.500 -0.359 0.000 0.728 5 K HN 0.630 nan 8.250 nan 0.000 0.452 6 D N 0.980 121.416 120.400 0.060 0.000 2.348 6 D HA -0.028 4.622 4.640 0.016 0.000 0.216 6 D C 0.020 176.397 176.300 0.127 0.000 0.970 6 D CA 0.324 54.375 54.000 0.085 0.000 0.889 6 D CB -0.033 40.801 40.800 0.057 0.000 0.912 6 D HN -0.040 nan 8.370 nan 0.000 0.524 7 S N 0.805 116.621 115.700 0.193 0.000 2.552 7 S HA 0.079 4.558 4.470 0.016 0.000 0.289 7 S C 0.560 175.268 174.600 0.180 0.000 1.304 7 S CA -0.176 58.142 58.200 0.197 0.000 1.063 7 S CB 0.702 64.061 63.200 0.266 0.000 0.848 7 S HN 0.109 nan 8.310 nan 0.000 0.499 8 R N 2.146 122.718 120.500 0.119 0.000 2.248 8 R HA 0.357 4.706 4.340 0.016 0.000 0.328 8 R C -0.593 175.776 176.300 0.116 0.000 1.067 8 R CA 0.144 56.293 56.100 0.081 0.000 0.924 8 R CB 0.079 30.394 30.300 0.026 0.000 1.013 8 R HN 0.524 nan 8.270 nan 0.000 0.454 9 I N 2.343 122.995 120.570 0.137 0.000 2.382 9 I HA 0.324 4.504 4.170 0.016 0.000 0.286 9 I C -0.043 176.156 176.117 0.137 0.000 1.002 9 I CA -0.706 60.694 61.300 0.167 0.000 1.135 9 I CB 1.968 40.086 38.000 0.197 0.000 1.288 9 I HN 0.593 nan 8.210 nan 0.000 0.448 10 A N 8.099 130.994 122.820 0.125 0.000 2.252 10 A HA 0.728 5.058 4.320 0.016 0.000 0.309 10 A C -0.422 177.234 177.584 0.120 0.000 1.285 10 A CA -0.323 51.786 52.037 0.120 0.000 0.900 10 A CB 0.130 19.202 19.000 0.121 0.000 1.157 10 A HN 0.702 nan 8.150 nan 0.000 0.536 11 I N 4.227 124.869 120.570 0.120 0.000 2.330 11 I HA 0.249 4.429 4.170 0.016 0.000 0.289 11 I C -0.600 175.575 176.117 0.098 0.000 1.001 11 I CA -0.501 60.855 61.300 0.093 0.000 1.193 11 I CB 1.319 39.365 38.000 0.077 0.000 1.345 11 I HN 0.417 nan 8.210 nan 0.000 0.461 12 I N 5.697 126.318 120.570 0.084 0.000 2.304 12 I HA 0.549 4.728 4.170 0.016 0.000 0.291 12 I C 0.665 176.819 176.117 0.062 0.000 1.018 12 I CA -0.327 61.025 61.300 0.087 0.000 1.260 12 I CB 0.201 38.270 38.000 0.115 0.000 1.390 12 I HN 0.809 nan 8.210 nan 0.000 0.475 13 G N 4.679 113.509 108.800 0.049 0.000 3.367 13 G HA2 0.164 4.134 3.960 0.016 0.000 0.686 13 G HA3 0.164 4.134 3.960 0.016 0.000 0.686 13 G C -0.221 174.693 174.900 0.023 0.000 1.146 13 G CA -0.374 44.740 45.100 0.024 0.000 0.913 13 G HN 0.957 nan 8.290 nan 0.000 0.554 14 A N 1.709 124.533 122.820 0.007 0.000 2.684 14 A HA 0.754 5.084 4.320 0.016 0.000 0.288 14 A C 1.451 179.020 177.584 -0.024 0.000 1.337 14 A CA 1.134 53.179 52.037 0.013 0.000 0.946 14 A CB -0.247 18.768 19.000 0.026 0.000 1.093 14 A HN 2.108 nan 8.150 nan 0.000 0.543 15 G N -0.084 108.685 108.800 -0.053 0.000 2.588 15 G HA2 0.398 4.368 3.960 0.016 0.000 0.278 15 G HA3 0.398 4.368 3.960 0.016 0.000 0.278 15 G C -1.251 173.525 174.900 -0.208 0.000 1.307 15 G CA -1.004 44.015 45.100 -0.134 0.000 1.016 15 G HN 0.119 nan 8.290 nan 0.000 0.503 16 P HA -0.163 nan 4.420 nan 0.000 0.216 16 P C 2.063 179.336 177.300 -0.046 0.000 1.153 16 P CA 2.378 65.194 63.100 -0.473 0.000 0.858 16 P CB 0.083 31.398 31.700 -0.642 0.000 0.789 17 A N -0.462 122.347 122.820 -0.018 0.000 1.902 17 A HA -0.059 4.271 4.320 0.016 0.000 0.217 17 A C 2.488 180.112 177.584 0.066 0.000 1.181 17 A CA 2.080 54.157 52.037 0.068 0.000 0.623 17 A CB -1.782 17.259 19.000 0.069 0.000 0.818 17 A HN 0.295 nan 8.150 nan 0.000 0.443 18 G N -0.407 108.413 108.800 0.033 0.000 2.394 18 G HA2 -0.051 3.919 3.960 0.016 0.000 0.215 18 G HA3 -0.051 3.919 3.960 0.016 0.000 0.215 18 G C 1.553 176.471 174.900 0.029 0.000 1.165 18 G CA 0.815 45.934 45.100 0.033 0.000 0.784 18 G HN 0.400 nan 8.290 nan 0.000 0.535 19 L N 0.784 122.035 121.223 0.046 0.000 2.042 19 L HA -0.119 4.231 4.340 0.016 0.000 0.210 19 L C 3.412 180.314 176.870 0.054 0.000 1.076 19 L CA 1.171 56.053 54.840 0.071 0.000 0.749 19 L CB -0.431 41.713 42.059 0.142 0.000 0.893 19 L HN 0.312 nan 8.230 nan 0.000 0.432 20 A N -0.012 122.877 122.820 0.116 0.000 1.877 20 A HA -0.168 4.161 4.320 0.016 0.000 0.216 20 A C 2.566 180.229 177.584 0.131 0.000 1.186 20 A CA 1.708 53.849 52.037 0.173 0.000 0.620 20 A CB -0.761 18.419 19.000 0.299 0.000 0.822 20 A HN 0.402 nan 8.150 nan 0.000 0.443 21 A N -0.374 122.476 122.820 0.051 0.000 1.892 21 A HA 0.011 4.340 4.320 0.016 0.000 0.218 21 A C 2.466 179.905 177.584 -0.241 0.000 1.188 21 A CA 2.261 54.254 52.037 -0.073 0.000 0.631 21 A CB -1.551 17.400 19.000 -0.081 0.000 0.822 21 A HN 0.804 nan 8.150 nan 0.000 0.447 22 G N -0.794 107.826 108.800 -0.299 0.000 2.446 22 G HA2 -0.281 3.689 3.960 0.016 0.000 0.217 22 G HA3 -0.281 3.689 3.960 0.016 0.000 0.217 22 G C 1.672 176.203 174.900 -0.614 0.000 1.168 22 G CA 1.381 46.062 45.100 -0.698 0.000 0.771 22 G HN 0.553 nan 8.290 nan 0.000 0.551 23 M N -0.810 118.588 119.600 -0.336 0.000 2.073 23 M HA -0.129 4.361 4.480 0.016 0.000 0.258 23 M C 2.391 178.462 176.300 -0.382 0.000 1.070 23 M CA 1.701 56.789 55.300 -0.353 0.000 1.103 23 M CB -0.198 32.141 32.600 -0.436 0.000 1.321 23 M HN 0.293 nan 8.290 nan 0.000 0.405 24 Y N 0.313 120.510 120.300 -0.170 0.000 2.337 24 Y HA -0.021 4.539 4.550 0.017 0.000 0.293 24 Y C 2.055 177.838 175.900 -0.195 0.000 1.123 24 Y CA 1.023 59.035 58.100 -0.147 0.000 1.201 24 Y CB -0.469 37.914 38.460 -0.128 0.000 1.011 24 Y HN 0.225 nan 8.280 nan 0.000 0.545 25 L N -0.059 121.041 121.223 -0.204 0.000 1.989 25 L HA -0.260 4.090 4.340 0.016 0.000 0.211 25 L C 2.551 179.395 176.870 -0.045 0.000 1.071 25 L CA 1.974 56.660 54.840 -0.255 0.000 0.749 25 L CB -0.484 41.305 42.059 -0.449 0.000 0.890 25 L HN 0.250 nan 8.230 nan 0.000 0.431 26 E N -0.041 120.064 120.200 -0.159 0.000 2.077 26 E HA -0.281 4.078 4.350 0.016 0.000 0.193 26 E C 2.139 178.691 176.600 -0.080 0.000 0.989 26 E CA 1.379 57.731 56.400 -0.080 0.000 0.800 26 E CB 0.014 29.727 29.700 0.022 0.000 0.746 26 E HN 0.528 nan 8.360 nan 0.000 0.452 27 Q N -0.641 119.131 119.800 -0.046 0.000 2.369 27 Q HA -0.016 4.334 4.340 0.016 0.000 0.206 27 Q C 1.606 177.636 176.000 0.051 0.000 0.963 27 Q CA 0.866 56.671 55.803 0.002 0.000 0.894 27 Q CB 0.182 28.915 28.738 -0.009 0.000 0.965 27 Q HN 0.274 nan 8.270 nan 0.000 0.475 28 A N -0.214 122.663 122.820 0.095 0.000 2.275 28 A HA 0.363 4.693 4.320 0.016 0.000 0.212 28 A C 1.315 178.954 177.584 0.093 0.000 1.201 28 A CA 0.618 52.760 52.037 0.175 0.000 0.843 28 A CB -0.064 19.125 19.000 0.316 0.000 0.873 28 A HN 0.388 nan 8.150 nan 0.000 0.492 29 G N -1.646 107.115 108.800 -0.065 0.000 2.131 29 G HA2 -0.225 3.745 3.960 0.016 0.000 0.223 29 G HA3 -0.225 3.745 3.960 0.016 0.000 0.223 29 G C -0.163 174.454 174.900 -0.471 0.000 0.990 29 G CA -0.048 44.890 45.100 -0.270 0.000 0.671 29 G HN 0.366 nan 8.290 nan 0.000 0.521 30 F N 0.978 120.777 119.950 -0.251 0.000 2.303 30 F HA 0.564 5.101 4.527 0.017 0.000 0.368 30 F C 1.264 177.042 175.800 -0.037 0.000 1.105 30 F CA -0.633 57.322 58.000 -0.074 0.000 1.153 30 F CB 0.944 39.939 39.000 -0.008 0.000 1.362 30 F HN 0.135 nan 8.300 nan 0.000 0.511 31 H N -0.795 118.459 119.070 0.307 0.000 2.592 31 H HA 0.035 4.601 4.556 0.016 0.000 0.265 31 H C 0.672 176.132 175.328 0.221 0.000 0.955 31 H CA 0.290 56.518 56.048 0.300 0.000 1.175 31 H CB 0.377 30.238 29.762 0.165 0.000 1.433 31 H HN 0.336 nan 8.280 nan 0.000 0.537 32 D N 0.887 121.433 120.400 0.244 0.000 3.179 32 D HA 0.004 4.653 4.640 0.016 0.000 0.267 32 D C -0.659 175.634 176.300 -0.011 0.000 1.348 32 D CA -0.494 53.517 54.000 0.019 0.000 0.897 32 D CB -0.635 40.194 40.800 0.049 0.000 1.062 32 D HN 0.372 nan 8.370 nan 0.000 0.494 33 Y N -1.689 118.613 120.300 0.002 0.000 2.419 33 Y HA 0.734 5.294 4.550 0.016 0.000 0.328 33 Y C -0.344 175.496 175.900 -0.100 0.000 1.162 33 Y CA -0.979 57.115 58.100 -0.010 0.000 1.174 33 Y CB 1.107 39.588 38.460 0.036 0.000 1.228 33 Y HN -0.230 nan 8.280 nan 0.000 0.473 34 T N 4.457 119.049 114.554 0.063 0.000 2.921 34 T HA 0.503 4.863 4.350 0.016 0.000 0.297 34 T C -0.700 174.100 174.700 0.166 0.000 1.013 34 T CA -0.542 61.569 62.100 0.017 0.000 0.990 34 T CB 0.905 69.731 68.868 -0.070 0.000 1.023 34 T HN 0.615 nan 8.240 nan 0.000 0.447 35 I N 3.587 124.273 120.570 0.193 0.000 2.336 35 I HA 0.420 4.599 4.170 0.016 0.000 0.292 35 I C -0.510 175.688 176.117 0.134 0.000 0.991 35 I CA -0.747 60.653 61.300 0.167 0.000 1.227 35 I CB 1.030 39.133 38.000 0.172 0.000 1.366 35 I HN 0.339 nan 8.210 nan 0.000 0.466 36 L N 6.036 127.334 121.223 0.124 0.000 2.319 36 L HA 0.525 4.874 4.340 0.016 0.000 0.281 36 L C -0.458 176.452 176.870 0.066 0.000 1.005 36 L CA -0.565 54.348 54.840 0.121 0.000 0.828 36 L CB 1.481 43.633 42.059 0.156 0.000 1.227 36 L HN 0.503 nan 8.230 nan 0.000 0.415 37 E N 2.611 122.836 120.200 0.042 0.000 2.187 37 E HA 0.278 4.638 4.350 0.016 0.000 0.268 37 E C 0.501 177.080 176.600 -0.036 0.000 0.896 37 E CA -0.564 55.832 56.400 -0.006 0.000 0.766 37 E CB 1.741 31.433 29.700 -0.013 0.000 1.142 37 E HN 0.445 nan 8.360 nan 0.000 0.408 38 R N 2.443 122.902 120.500 -0.069 0.000 2.075 38 R HA -0.022 4.328 4.340 0.016 0.000 0.232 38 R C 0.757 177.003 176.300 -0.089 0.000 1.126 38 R CA 1.658 57.705 56.100 -0.088 0.000 0.963 38 R CB -0.253 29.985 30.300 -0.104 0.000 0.858 38 R HN 0.710 nan 8.270 nan 0.000 0.435 39 T N -1.265 113.205 114.554 -0.140 0.000 2.814 39 T HA 0.020 4.379 4.350 0.016 0.000 0.284 39 T C 0.699 175.341 174.700 -0.097 0.000 0.998 39 T CA -0.298 61.708 62.100 -0.156 0.000 0.935 39 T CB 1.050 69.667 68.868 -0.419 0.000 1.167 39 T HN 0.280 nan 8.240 nan 0.000 0.545 40 D N -0.742 119.670 120.400 0.019 0.000 2.328 40 D HA -0.002 4.647 4.640 0.016 0.000 0.226 40 D C 0.605 177.000 176.300 0.158 0.000 1.066 40 D CA -0.051 54.007 54.000 0.097 0.000 0.861 40 D CB -0.553 40.329 40.800 0.137 0.000 0.912 40 D HN 0.844 nan 8.370 nan 0.000 0.521 41 H N -1.748 117.364 119.070 0.070 0.000 2.980 41 H HA 0.574 5.140 4.556 0.016 0.000 0.367 41 H C -0.723 174.654 175.328 0.083 0.000 1.206 41 H CA -1.125 54.975 56.048 0.087 0.000 1.126 41 H CB 1.437 31.277 29.762 0.129 0.000 1.838 41 H HN -0.084 nan 8.280 nan 0.000 0.552 42 V N -2.221 117.802 119.914 0.182 0.000 2.881 42 V HA 0.779 4.909 4.120 0.016 0.000 0.316 42 V C 0.932 177.117 176.094 0.151 0.000 1.070 42 V CA 0.137 62.501 62.300 0.107 0.000 0.976 42 V CB 0.983 32.864 31.823 0.097 0.000 1.038 42 V HN 1.377 nan 8.190 nan 0.000 0.446 43 G N 0.258 109.089 108.800 0.052 0.000 2.218 43 G HA2 0.121 4.091 3.960 0.016 0.000 0.216 43 G HA3 0.121 4.091 3.960 0.016 0.000 0.216 43 G C 1.624 176.470 174.900 -0.090 0.000 0.994 43 G CA 0.710 45.781 45.100 -0.048 0.000 0.637 43 G HN 2.674 nan 8.290 nan 0.000 0.505 44 G N 0.729 109.545 108.800 0.026 0.000 2.665 44 G HA2 -0.423 3.546 3.960 0.016 0.000 0.326 44 G HA3 -0.423 3.546 3.960 0.016 0.000 0.326 44 G C 0.989 175.915 174.900 0.044 0.000 1.231 44 G CA 1.531 46.652 45.100 0.036 0.000 0.992 44 G HN 1.178 nan 8.290 nan 0.000 0.549 45 K N 0.005 120.338 120.400 -0.112 0.000 2.487 45 K HA 0.210 4.540 4.320 0.016 0.000 0.192 45 K C 0.431 176.888 176.600 -0.237 0.000 1.027 45 K CA 0.293 56.350 56.287 -0.382 0.000 1.054 45 K CB 0.024 32.255 32.500 -0.448 0.000 0.824 45 K HN 0.361 nan 8.250 nan 0.000 0.510 46 C N 1.937 121.160 119.300 -0.130 0.000 2.289 46 C HA 0.213 4.683 4.460 0.016 0.000 0.340 46 C C -0.127 174.911 174.990 0.079 0.000 1.152 46 C CA -0.668 58.305 59.018 -0.076 0.000 1.650 46 C CB -1.731 25.882 27.740 -0.212 0.000 2.203 46 C HN 0.338 nan 8.230 nan 0.000 0.511 47 H N 1.184 120.250 119.070 -0.007 0.000 3.181 47 H HA 0.378 4.943 4.556 0.016 0.000 0.331 47 H C -0.661 174.670 175.328 0.006 0.000 0.988 47 H CA 0.054 56.128 56.048 0.045 0.000 1.449 47 H CB 0.922 30.799 29.762 0.192 0.000 1.749 47 H HN 0.470 nan 8.280 nan 0.000 0.501 48 S N 7.521 123.018 115.700 -0.340 0.000 2.130 48 S HA 0.280 4.760 4.470 0.016 0.000 0.165 48 S C -2.751 171.603 174.600 -0.409 0.000 1.677 48 S CA -1.048 56.994 58.200 -0.264 0.000 1.227 48 S CB 0.585 63.732 63.200 -0.088 0.000 1.115 48 S HN 0.510 nan 8.310 nan 0.000 0.452 49 P HA 0.302 nan 4.420 nan 0.000 0.274 49 P C -0.542 176.531 177.300 -0.379 0.000 1.256 49 P CA -0.637 62.126 63.100 -0.562 0.000 0.795 49 P CB 0.518 31.854 31.700 -0.607 0.000 1.038 50 N N -0.229 118.427 118.700 -0.073 0.000 2.487 50 N HA 0.493 5.242 4.740 0.016 0.000 0.292 50 N C -1.280 174.449 175.510 0.365 0.000 1.108 50 N CA -0.170 52.956 53.050 0.126 0.000 0.956 50 N CB 0.608 39.141 38.487 0.078 0.000 1.176 50 N HN 0.435 nan 8.380 nan 0.000 0.484 51 Y N 0.356 120.792 120.300 0.227 0.000 2.313 51 Y HA 0.185 4.744 4.550 0.016 0.000 0.320 51 Y C -0.728 175.253 175.900 0.135 0.000 1.171 51 Y CA -0.469 57.729 58.100 0.163 0.000 1.093 51 Y CB 0.181 38.717 38.460 0.127 0.000 1.224 51 Y HN 0.820 nan 8.280 nan 0.000 0.421 52 H N 4.107 122.881 119.070 -0.493 0.000 2.713 52 H HA -0.222 4.344 4.556 0.016 0.000 0.311 52 H C 1.290 176.473 175.328 -0.241 0.000 1.175 52 H CA 1.038 56.820 56.048 -0.444 0.000 1.143 52 H CB -0.866 28.531 29.762 -0.609 0.000 1.434 52 H HN 1.286 nan 8.280 nan 0.000 0.418 53 G N -0.097 108.673 108.800 -0.051 0.000 2.176 53 G HA2 -0.307 3.663 3.960 0.016 0.000 0.253 53 G HA3 -0.307 3.663 3.960 0.016 0.000 0.253 53 G C 0.189 175.035 174.900 -0.091 0.000 0.979 53 G CA 0.413 45.466 45.100 -0.077 0.000 0.641 53 G HN 0.553 nan 8.290 nan 0.000 0.530 54 R N -0.464 119.998 120.500 -0.063 0.000 2.744 54 R HA 0.634 4.983 4.340 0.016 0.000 0.279 54 R C -0.288 176.144 176.300 0.220 0.000 0.977 54 R CA -1.038 55.023 56.100 -0.066 0.000 0.906 54 R CB 1.510 31.482 30.300 -0.547 0.000 1.197 54 R HN 0.164 nan 8.270 nan 0.000 0.463 55 R N 1.804 122.502 120.500 0.331 0.000 2.297 55 R HA 0.248 4.597 4.340 0.016 0.000 0.308 55 R C -0.672 175.941 176.300 0.522 0.000 1.029 55 R CA -0.437 55.853 56.100 0.316 0.000 0.929 55 R CB 0.737 31.144 30.300 0.178 0.000 1.046 55 R HN 0.554 nan 8.270 nan 0.000 0.461 56 Y N -1.119 119.363 120.300 0.304 0.000 2.602 56 Y HA 0.484 5.044 4.550 0.016 0.000 0.330 56 Y C -0.387 175.627 175.900 0.191 0.000 1.114 56 Y CA -1.333 56.917 58.100 0.249 0.000 1.182 56 Y CB 1.103 39.682 38.460 0.197 0.000 1.305 56 Y HN 0.267 nan 8.280 nan 0.000 0.502 57 E N 2.561 122.971 120.200 0.350 0.000 2.109 57 E HA 0.180 4.539 4.350 0.016 0.000 0.278 57 E C -0.083 176.723 176.600 0.343 0.000 0.954 57 E CA -0.517 56.051 56.400 0.280 0.000 0.779 57 E CB 1.687 31.598 29.700 0.352 0.000 1.093 57 E HN 0.812 nan 8.360 nan 0.000 0.401 58 M N 1.115 120.885 119.600 0.284 0.000 2.509 58 M HA 0.125 4.615 4.480 0.016 0.000 0.250 58 M C 0.988 177.583 176.300 0.491 0.000 1.132 58 M CA 0.459 56.015 55.300 0.428 0.000 1.080 58 M CB 0.114 33.024 32.600 0.516 0.000 1.408 58 M HN 0.537 nan 8.290 nan 0.000 0.484 59 G N -0.632 108.323 108.800 0.258 0.000 3.377 59 G HA2 0.615 4.585 3.960 0.016 0.000 0.182 59 G HA3 0.615 4.585 3.960 0.016 0.000 0.182 59 G C -0.856 174.069 174.900 0.042 0.000 1.166 59 G CA -0.032 45.035 45.100 -0.056 0.000 0.771 59 G HN 0.321 nan 8.290 nan 0.000 0.701 60 A N -0.598 122.251 122.820 0.047 0.000 2.561 60 A HA 0.476 4.805 4.320 0.016 0.000 0.234 60 A C 0.723 178.453 177.584 0.242 0.000 1.055 60 A CA 0.506 52.674 52.037 0.217 0.000 0.756 60 A CB -0.010 19.238 19.000 0.414 0.000 0.986 60 A HN 0.477 nan 8.150 nan 0.000 0.505 61 I N 0.586 121.324 120.570 0.280 0.000 4.033 61 I HA 0.179 4.359 4.170 0.016 0.000 0.296 61 I C 0.749 177.151 176.117 0.475 0.000 1.210 61 I CA 0.380 61.825 61.300 0.241 0.000 1.341 61 I CB 0.121 38.034 38.000 -0.145 0.000 1.369 61 I HN 0.827 nan 8.210 nan 0.000 0.453 62 M N -0.012 119.918 119.600 0.551 0.000 2.593 62 M HA 0.793 5.282 4.480 0.016 0.000 0.290 62 M C -0.885 175.783 176.300 0.613 0.000 1.244 62 M CA -0.569 55.055 55.300 0.540 0.000 0.857 62 M CB 2.596 35.349 32.600 0.254 0.000 1.738 62 M HN -0.066 nan 8.290 nan 0.000 0.461 63 G N 0.686 109.728 108.800 0.403 0.000 3.015 63 G HA2 0.787 4.757 3.960 0.016 0.000 0.281 63 G HA3 0.787 4.757 3.960 0.016 0.000 0.281 63 G C -1.247 173.192 174.900 -0.768 0.000 1.386 63 G CA -0.591 44.340 45.100 -0.282 0.000 0.959 63 G HN 1.186 nan 8.290 nan 0.000 0.522 64 V N -3.145 115.836 119.914 -1.556 0.000 3.001 64 V HA 0.667 4.797 4.120 0.016 0.000 0.314 64 V C -2.268 172.845 176.094 -1.634 0.000 1.099 64 V CA -2.211 59.363 62.300 -1.209 0.000 0.989 64 V CB 2.081 33.497 31.823 -0.678 0.000 1.040 64 V HN 0.430 nan 8.190 nan 0.000 0.434 65 P HA -0.092 nan 4.420 nan 0.000 0.221 65 P C 1.417 178.544 177.300 -0.287 0.000 1.145 65 P CA 1.917 64.670 63.100 -0.578 0.000 0.795 65 P CB 0.041 31.674 31.700 -0.110 0.000 0.775 66 S N -3.292 112.252 115.700 -0.259 0.000 2.603 66 S HA -0.044 4.435 4.470 0.016 0.000 0.220 66 S C 0.648 175.306 174.600 0.096 0.000 0.967 66 S CA -0.101 58.075 58.200 -0.041 0.000 0.920 66 S CB -1.085 62.108 63.200 -0.011 0.000 0.773 66 S HN 0.018 nan 8.310 nan 0.000 0.529 67 Y N 3.643 123.793 120.300 -0.251 0.000 2.758 67 Y HA 0.178 4.738 4.550 0.017 0.000 0.351 67 Y C 0.761 176.753 175.900 0.154 0.000 1.214 67 Y CA -1.566 56.502 58.100 -0.054 0.000 1.983 67 Y CB -1.257 37.171 38.460 -0.054 0.000 2.062 67 Y HN 0.252 nan 8.280 nan 0.000 0.416 68 D N -0.272 120.258 120.400 0.215 0.000 2.144 68 D HA -0.139 4.511 4.640 0.016 0.000 0.200 68 D C 1.888 178.287 176.300 0.164 0.000 0.978 68 D CA 1.500 55.607 54.000 0.180 0.000 0.833 68 D CB -0.003 40.835 40.800 0.063 0.000 0.961 68 D HN 0.354 nan 8.370 nan 0.000 0.470 69 T N 1.373 115.981 114.554 0.089 0.000 2.777 69 T HA -0.079 4.280 4.350 0.016 0.000 0.266 69 T C 1.946 176.799 174.700 0.254 0.000 1.040 69 T CA 0.393 62.566 62.100 0.120 0.000 1.141 69 T CB 0.048 68.940 68.868 0.039 0.000 0.868 69 T HN 0.072 nan 8.240 nan 0.000 0.444 70 I N 1.539 122.315 120.570 0.344 0.000 2.286 70 I HA -0.116 4.064 4.170 0.016 0.000 0.248 70 I C 2.578 178.917 176.117 0.370 0.000 1.115 70 I CA 1.249 62.806 61.300 0.428 0.000 1.392 70 I CB -1.377 37.065 38.000 0.737 0.000 1.065 70 I HN 0.228 nan 8.210 nan 0.000 0.418 71 Q N 1.474 121.539 119.800 0.442 0.000 2.096 71 Q HA -0.218 4.132 4.340 0.016 0.000 0.204 71 Q C 2.083 178.185 176.000 0.171 0.000 0.982 71 Q CA 1.822 57.806 55.803 0.302 0.000 0.850 71 Q CB -0.197 28.749 28.738 0.347 0.000 0.901 71 Q HN 0.499 nan 8.270 nan 0.000 0.422 72 E N -0.424 119.881 120.200 0.175 0.000 2.118 72 E HA -0.187 4.173 4.350 0.016 0.000 0.195 72 E C 2.017 178.658 176.600 0.068 0.000 0.992 72 E CA 1.303 57.781 56.400 0.129 0.000 0.804 72 E CB -0.197 29.619 29.700 0.192 0.000 0.741 72 E HN 0.449 nan 8.360 nan 0.000 0.458 73 I N 0.610 121.222 120.570 0.070 0.000 2.142 73 I HA -0.317 3.863 4.170 0.016 0.000 0.240 73 I C 2.549 178.633 176.117 -0.054 0.000 1.078 73 I CA 1.178 62.462 61.300 -0.027 0.000 1.343 73 I CB -0.178 37.782 38.000 -0.067 0.000 1.046 73 I HN 0.155 nan 8.210 nan 0.000 0.405 74 M N 0.028 119.613 119.600 -0.024 0.000 2.149 74 M HA -0.240 4.249 4.480 0.016 0.000 0.261 74 M C 1.768 178.064 176.300 -0.006 0.000 1.064 74 M CA 1.609 56.896 55.300 -0.021 0.000 1.102 74 M CB -0.595 32.012 32.600 0.011 0.000 1.369 74 M HN 0.204 nan 8.290 nan 0.000 0.408 75 D N -0.065 120.343 120.400 0.013 0.000 2.133 75 D HA -0.189 4.461 4.640 0.016 0.000 0.195 75 D C 1.948 178.245 176.300 -0.005 0.000 0.997 75 D CA 1.282 55.289 54.000 0.012 0.000 0.840 75 D CB -0.349 40.468 40.800 0.029 0.000 0.947 75 D HN 0.368 nan 8.370 nan 0.000 0.452 76 R N 0.116 120.605 120.500 -0.019 0.000 2.093 76 R HA -0.076 4.274 4.340 0.016 0.000 0.224 76 R C 2.089 178.371 176.300 -0.031 0.000 1.101 76 R CA 1.742 57.822 56.100 -0.034 0.000 0.979 76 R CB -0.078 30.184 30.300 -0.063 0.000 0.877 76 R HN 0.273 nan 8.270 nan 0.000 0.441 77 T N -3.947 110.588 114.554 -0.031 0.000 3.054 77 T HA 0.195 4.554 4.350 0.016 0.000 0.259 77 T C 1.400 176.090 174.700 -0.016 0.000 1.092 77 T CA 0.679 62.769 62.100 -0.017 0.000 1.121 77 T CB 0.502 69.369 68.868 -0.003 0.000 0.912 77 T HN 0.430 nan 8.240 nan 0.000 0.489 78 G N 1.272 110.065 108.800 -0.012 0.000 2.175 78 G HA2 -0.193 3.777 3.960 0.016 0.000 0.244 78 G HA3 -0.193 3.777 3.960 0.016 0.000 0.244 78 G C -0.248 174.660 174.900 0.013 0.000 0.982 78 G CA 0.043 45.137 45.100 -0.009 0.000 0.641 78 G HN 0.599 nan 8.290 nan 0.000 0.527 79 D N 0.902 121.322 120.400 0.034 0.000 2.382 79 D HA 0.438 5.088 4.640 0.016 0.000 0.240 79 D C 0.485 176.825 176.300 0.066 0.000 1.146 79 D CA 0.524 54.569 54.000 0.074 0.000 0.897 79 D CB 0.716 41.554 40.800 0.063 0.000 1.197 79 D HN 0.170 nan 8.370 nan 0.000 0.432 80 K N 0.405 120.867 120.400 0.103 0.000 2.426 80 K HA 0.335 4.665 4.320 0.016 0.000 0.251 80 K C -0.894 175.715 176.600 0.015 0.000 0.941 80 K CA -0.965 55.335 56.287 0.022 0.000 0.808 80 K CB 2.284 34.779 32.500 -0.009 0.000 1.265 80 K HN 0.096 nan 8.250 nan 0.000 0.432 81 V N 3.560 123.327 119.914 -0.246 0.000 2.397 81 V HA -0.001 4.128 4.120 0.016 0.000 0.262 81 V C 0.262 176.128 176.094 -0.379 0.000 1.047 81 V CA 0.422 62.357 62.300 -0.608 0.000 1.003 81 V CB -0.240 31.005 31.823 -0.963 0.000 1.037 81 V HN 0.841 nan 8.190 nan 0.000 0.480 82 D N 2.438 122.660 120.400 -0.297 0.000 2.615 82 D HA 0.179 4.829 4.640 0.016 0.000 0.274 82 D C 0.544 176.817 176.300 -0.046 0.000 1.512 82 D CA 0.049 53.984 54.000 -0.109 0.000 0.803 82 D CB 0.064 40.860 40.800 -0.008 0.000 1.182 82 D HN 0.477 nan 8.370 nan 0.000 0.473 83 G N 0.841 109.573 108.800 -0.113 0.000 2.547 83 G HA2 0.570 4.540 3.960 0.016 0.000 0.291 83 G HA3 0.570 4.540 3.960 0.016 0.000 0.291 83 G C -2.414 172.456 174.900 -0.049 0.000 1.211 83 G CA -1.326 43.754 45.100 -0.033 0.000 0.950 83 G HN -0.021 nan 8.290 nan 0.000 0.504 84 P HA 0.180 nan 4.420 nan 0.000 0.271 84 P C -0.360 176.917 177.300 -0.039 0.000 1.218 84 P CA -0.407 62.663 63.100 -0.051 0.000 0.780 84 P CB 0.880 32.499 31.700 -0.134 0.000 0.901 85 K N 2.510 122.901 120.400 -0.016 0.000 2.451 85 K HA 0.133 4.462 4.320 0.016 0.000 0.280 85 K C -0.219 176.387 176.600 0.009 0.000 1.020 85 K CA -0.229 56.051 56.287 -0.013 0.000 1.008 85 K CB -0.137 32.359 32.500 -0.007 0.000 0.917 85 K HN 0.406 nan 8.250 nan 0.000 0.478 86 L N 5.556 126.777 121.223 -0.003 0.000 2.331 86 L HA 0.311 4.660 4.340 0.016 0.000 0.278 86 L C 0.322 177.175 176.870 -0.027 0.000 1.106 86 L CA -0.046 54.801 54.840 0.012 0.000 0.824 86 L CB 0.835 42.877 42.059 -0.027 0.000 1.142 86 L HN 0.658 nan 8.230 nan 0.000 0.443 87 R N 3.265 123.767 120.500 0.004 0.000 2.725 87 R HA 0.651 5.001 4.340 0.016 0.000 0.277 87 R C -1.206 175.059 176.300 -0.057 0.000 0.987 87 R CA -1.014 55.059 56.100 -0.045 0.000 0.901 87 R CB 2.772 33.062 30.300 -0.017 0.000 1.207 87 R HN 0.632 nan 8.270 nan 0.000 0.463 88 R N 0.312 120.733 120.500 -0.132 0.000 2.725 88 R HA 0.425 4.774 4.340 0.016 0.000 0.277 88 R C -1.113 175.039 176.300 -0.247 0.000 0.987 88 R CA -1.063 54.923 56.100 -0.191 0.000 0.901 88 R CB 2.182 32.296 30.300 -0.311 0.000 1.207 88 R HN 0.736 nan 8.270 nan 0.000 0.463 89 E N 2.171 122.200 120.200 -0.284 0.000 2.320 89 E HA 0.423 4.782 4.350 0.016 0.000 0.264 89 E C -1.385 174.929 176.600 -0.477 0.000 0.923 89 E CA -0.974 55.271 56.400 -0.258 0.000 0.796 89 E CB 1.561 31.191 29.700 -0.117 0.000 1.262 89 E HN 0.399 nan 8.360 nan 0.000 0.428 90 F N 0.786 120.609 119.950 -0.213 0.000 2.436 90 F HA 0.418 4.955 4.527 0.016 0.000 0.340 90 F C -0.183 175.545 175.800 -0.121 0.000 1.113 90 F CA -0.752 57.081 58.000 -0.280 0.000 1.022 90 F CB 1.286 39.842 39.000 -0.739 0.000 1.128 90 F HN 0.190 nan 8.300 nan 0.000 0.466 91 L N 3.593 124.903 121.223 0.146 0.000 2.346 91 L HA 0.469 4.819 4.340 0.016 0.000 0.274 91 L C -0.076 176.942 176.870 0.248 0.000 1.007 91 L CA -1.078 53.862 54.840 0.166 0.000 0.818 91 L CB 1.520 43.514 42.059 -0.110 0.000 1.284 91 L HN 0.541 nan 8.230 nan 0.000 0.424 92 H N 1.281 120.501 119.070 0.249 0.000 2.597 92 H HA 0.018 4.584 4.556 0.016 0.000 0.370 92 H C 0.627 176.042 175.328 0.145 0.000 1.281 92 H CA -0.001 56.085 56.048 0.064 0.000 1.422 92 H CB 1.243 30.942 29.762 -0.105 0.000 1.524 92 H HN 0.710 nan 8.280 nan 0.000 0.607 93 E N 0.323 120.689 120.200 0.278 0.000 2.265 93 E HA -0.172 4.187 4.350 0.016 0.000 0.196 93 E C 0.472 177.223 176.600 0.252 0.000 0.996 93 E CA 1.335 57.886 56.400 0.251 0.000 0.832 93 E CB -0.020 29.744 29.700 0.107 0.000 0.756 93 E HN 0.574 nan 8.360 nan 0.000 0.491 94 D N 0.149 120.670 120.400 0.202 0.000 2.349 94 D HA 0.032 4.682 4.640 0.016 0.000 0.224 94 D C 1.402 177.839 176.300 0.227 0.000 1.029 94 D CA 0.722 54.819 54.000 0.162 0.000 0.879 94 D CB 0.253 41.103 40.800 0.083 0.000 0.906 94 D HN 0.365 nan 8.370 nan 0.000 0.528 95 G N -0.231 108.770 108.800 0.335 0.000 2.175 95 G HA2 -0.251 3.718 3.960 0.016 0.000 0.244 95 G HA3 -0.251 3.718 3.960 0.016 0.000 0.244 95 G C -0.055 174.981 174.900 0.226 0.000 0.982 95 G CA -0.055 45.258 45.100 0.356 0.000 0.641 95 G HN 0.367 nan 8.290 nan 0.000 0.527 96 E N 0.252 120.584 120.200 0.221 0.000 2.338 96 E HA 0.426 4.786 4.350 0.016 0.000 0.272 96 E C 0.843 177.595 176.600 0.253 0.000 1.029 96 E CA -0.399 56.124 56.400 0.206 0.000 0.872 96 E CB 1.162 30.977 29.700 0.191 0.000 1.015 96 E HN 0.450 nan 8.360 nan 0.000 0.417 97 I N 3.740 124.438 120.570 0.213 0.000 2.496 97 I HA 0.064 4.244 4.170 0.016 0.000 0.285 97 I C 0.113 176.414 176.117 0.307 0.000 1.080 97 I CA -0.054 61.377 61.300 0.218 0.000 1.404 97 I CB 0.016 38.096 38.000 0.134 0.000 1.403 97 I HN 0.419 nan 8.210 nan 0.000 0.539 98 Y N 3.323 123.650 120.300 0.046 0.000 2.581 98 Y HA 0.776 5.335 4.550 0.016 0.000 0.345 98 Y C -1.135 174.784 175.900 0.032 0.000 1.036 98 Y CA -1.317 56.803 58.100 0.033 0.000 1.042 98 Y CB 1.396 39.854 38.460 -0.004 0.000 1.289 98 Y HN 0.074 nan 8.280 nan 0.000 0.471 99 V N 3.366 123.263 119.914 -0.030 0.000 2.266 99 V HA 0.240 4.370 4.120 0.016 0.000 0.266 99 V C -1.850 174.141 176.094 -0.173 0.000 1.036 99 V CA -1.469 60.752 62.300 -0.132 0.000 0.828 99 V CB 0.651 32.455 31.823 -0.032 0.000 1.081 99 V HN 0.761 nan 8.190 nan 0.000 0.449 100 P HA -0.170 nan 4.420 nan 0.000 0.218 100 P C 1.400 178.582 177.300 -0.197 0.000 1.149 100 P CA 1.204 64.141 63.100 -0.272 0.000 0.817 100 P CB 0.368 31.753 31.700 -0.525 0.000 0.785 101 E N 0.653 120.710 120.200 -0.238 0.000 2.267 101 E HA -0.173 4.187 4.350 0.016 0.000 0.197 101 E C 1.163 177.715 176.600 -0.081 0.000 0.998 101 E CA 1.037 57.351 56.400 -0.144 0.000 0.830 101 E CB -0.612 29.007 29.700 -0.136 0.000 0.751 101 E HN 0.244 nan 8.360 nan 0.000 0.491 102 K N 1.279 121.640 120.400 -0.065 0.000 2.372 102 K HA 0.068 4.398 4.320 0.016 0.000 0.200 102 K C 0.178 176.774 176.600 -0.007 0.000 1.022 102 K CA -0.158 56.111 56.287 -0.028 0.000 1.125 102 K CB 0.211 32.701 32.500 -0.017 0.000 0.855 102 K HN 0.097 nan 8.250 nan 0.000 0.524 103 D N 2.933 123.330 120.400 -0.005 0.000 2.371 103 D HA 0.007 4.657 4.640 0.016 0.000 0.256 103 D C -1.611 174.694 176.300 0.008 0.000 1.193 103 D CA -1.479 52.532 54.000 0.018 0.000 0.881 103 D CB 1.504 42.325 40.800 0.034 0.000 1.143 103 D HN -0.022 nan 8.370 nan 0.000 0.473 104 P HA -0.017 nan 4.420 nan 0.000 0.249 104 P C 1.024 178.327 177.300 0.006 0.000 1.229 104 P CA 0.115 63.219 63.100 0.006 0.000 0.788 104 P CB 0.740 32.444 31.700 0.007 0.000 1.072 105 V N 0.200 120.120 119.914 0.010 0.000 2.635 105 V HA 0.096 4.226 4.120 0.016 0.000 0.233 105 V C 2.707 178.806 176.094 0.009 0.000 1.097 105 V CA 0.849 63.154 62.300 0.009 0.000 1.134 105 V CB -0.879 30.950 31.823 0.011 0.000 0.841 105 V HN -0.028 nan 8.190 nan 0.000 0.496 106 R N 1.536 122.045 120.500 0.015 0.000 2.092 106 R HA -0.032 4.318 4.340 0.016 0.000 0.231 106 R C 2.087 178.391 176.300 0.006 0.000 1.119 106 R CA 1.752 57.862 56.100 0.016 0.000 0.970 106 R CB -1.275 29.043 30.300 0.030 0.000 0.864 106 R HN 0.475 nan 8.270 nan 0.000 0.440 107 G N 0.836 109.635 108.800 -0.002 0.000 2.514 107 G HA2 -0.229 3.741 3.960 0.016 0.000 0.217 107 G HA3 -0.229 3.741 3.960 0.016 0.000 0.217 107 G C -0.901 173.994 174.900 -0.008 0.000 1.198 107 G CA 0.826 45.917 45.100 -0.016 0.000 0.780 107 G HN 0.368 nan 8.290 nan 0.000 0.565 108 P HA -0.088 nan 4.420 nan 0.000 0.215 108 P C 1.941 179.242 177.300 0.002 0.000 1.153 108 P CA 1.383 64.482 63.100 -0.001 0.000 0.853 108 P CB -0.083 31.616 31.700 -0.002 0.000 0.788 109 Q N -0.773 119.028 119.800 0.002 0.000 2.061 109 Q HA -0.126 4.224 4.340 0.016 0.000 0.204 109 Q C 2.118 178.124 176.000 0.009 0.000 0.984 109 Q CA 1.440 57.244 55.803 0.002 0.000 0.846 109 Q CB -0.866 27.874 28.738 0.003 0.000 0.902 109 Q HN 0.104 nan 8.270 nan 0.000 0.421 110 V N 0.627 120.550 119.914 0.016 0.000 2.261 110 V HA -0.277 3.852 4.120 0.016 0.000 0.246 110 V C 2.212 178.333 176.094 0.045 0.000 1.047 110 V CA 1.542 63.861 62.300 0.032 0.000 1.015 110 V CB -0.425 31.413 31.823 0.027 0.000 0.642 110 V HN 0.441 nan 8.190 nan 0.000 0.446 111 M N -0.241 119.377 119.600 0.030 0.000 2.296 111 M HA -0.065 4.425 4.480 0.016 0.000 0.265 111 M C 2.326 178.657 176.300 0.052 0.000 1.064 111 M CA 1.897 57.222 55.300 0.042 0.000 1.109 111 M CB -1.571 31.040 32.600 0.019 0.000 1.396 111 M HN 0.419 nan 8.290 nan 0.000 0.430 112 A N 0.241 123.079 122.820 0.029 0.000 1.898 112 A HA 0.039 4.369 4.320 0.016 0.000 0.216 112 A C 2.440 180.035 177.584 0.019 0.000 1.181 112 A CA 1.939 53.987 52.037 0.018 0.000 0.620 112 A CB -0.834 18.166 19.000 0.001 0.000 0.819 112 A HN 0.455 nan 8.150 nan 0.000 0.442 113 A N -0.574 122.256 122.820 0.017 0.000 1.933 113 A HA 0.033 4.363 4.320 0.016 0.000 0.218 113 A C 2.211 179.824 177.584 0.048 0.000 1.175 113 A CA 1.688 53.724 52.037 -0.001 0.000 0.628 113 A CB -0.832 18.156 19.000 -0.020 0.000 0.814 113 A HN 0.356 nan 8.150 nan 0.000 0.444 114 V N 0.043 120.039 119.914 0.136 0.000 2.295 114 V HA -0.303 3.827 4.120 0.016 0.000 0.246 114 V C 2.767 179.049 176.094 0.313 0.000 1.049 114 V CA 2.417 64.895 62.300 0.297 0.000 1.024 114 V CB -0.791 31.201 31.823 0.283 0.000 0.648 114 V HN 0.749 nan 8.190 nan 0.000 0.447 115 Q N 1.135 121.047 119.800 0.187 0.000 2.045 115 Q HA -0.278 4.072 4.340 0.016 0.000 0.206 115 Q C 2.201 178.210 176.000 0.015 0.000 0.991 115 Q CA 2.579 58.445 55.803 0.105 0.000 0.851 115 Q CB -0.529 28.242 28.738 0.056 0.000 0.911 115 Q HN 0.612 nan 8.270 nan 0.000 0.418 116 K N -0.806 119.592 120.400 -0.003 0.000 2.026 116 K HA -0.166 4.164 4.320 0.016 0.000 0.208 116 K C 2.016 178.567 176.600 -0.081 0.000 1.048 116 K CA 1.415 57.667 56.287 -0.057 0.000 0.929 116 K CB -0.414 32.044 32.500 -0.070 0.000 0.713 116 K HN 0.321 nan 8.250 nan 0.000 0.439 117 L N 0.973 122.162 121.223 -0.057 0.000 2.083 117 L HA -0.029 4.321 4.340 0.016 0.000 0.209 117 L C 2.118 178.942 176.870 -0.075 0.000 1.083 117 L CA 2.289 57.078 54.840 -0.085 0.000 0.752 117 L CB -1.052 40.932 42.059 -0.126 0.000 0.899 117 L HN 0.323 nan 8.230 nan 0.000 0.433 118 G N -1.351 107.389 108.800 -0.101 0.000 2.442 118 G HA2 -0.257 3.712 3.960 0.016 0.000 0.219 118 G HA3 -0.257 3.712 3.960 0.016 0.000 0.219 118 G C 1.415 176.070 174.900 -0.408 0.000 1.141 118 G CA 0.615 45.356 45.100 -0.598 0.000 0.763 118 G HN 0.449 nan 8.290 nan 0.000 0.554 119 Q N -0.069 119.582 119.800 -0.248 0.000 2.123 119 Q HA 0.129 4.478 4.340 0.016 0.000 0.199 119 Q C 2.784 178.699 176.000 -0.142 0.000 0.966 119 Q CA 0.513 56.210 55.803 -0.178 0.000 0.845 119 Q CB -0.337 28.320 28.738 -0.136 0.000 0.907 119 Q HN 0.497 nan 8.270 nan 0.000 0.439 120 L N 0.178 121.328 121.223 -0.123 0.000 2.017 120 L HA -0.182 4.168 4.340 0.016 0.000 0.208 120 L C 2.383 179.241 176.870 -0.021 0.000 1.073 120 L CA 0.907 55.688 54.840 -0.098 0.000 0.745 120 L CB -0.538 41.511 42.059 -0.016 0.000 0.894 120 L HN 0.159 nan 8.230 nan 0.000 0.432 121 L N -0.518 120.689 121.223 -0.027 0.000 2.079 121 L HA -0.222 4.128 4.340 0.016 0.000 0.210 121 L C 2.760 179.648 176.870 0.029 0.000 1.081 121 L CA 1.252 56.028 54.840 -0.108 0.000 0.752 121 L CB -0.769 41.076 42.059 -0.356 0.000 0.896 121 L HN 0.266 nan 8.230 nan 0.000 0.433 122 A N -0.599 122.199 122.820 -0.037 0.000 2.014 122 A HA -0.110 4.220 4.320 0.016 0.000 0.218 122 A C 2.211 179.786 177.584 -0.014 0.000 1.163 122 A CA 1.872 53.902 52.037 -0.011 0.000 0.652 122 A CB -0.486 18.466 19.000 -0.079 0.000 0.808 122 A HN 0.549 nan 8.150 nan 0.000 0.449 123 T N -3.373 111.147 114.554 -0.057 0.000 3.499 123 T HA 0.135 4.495 4.350 0.016 0.000 0.227 123 T C 1.830 176.461 174.700 -0.115 0.000 0.946 123 T CA 0.779 62.831 62.100 -0.079 0.000 1.368 123 T CB -0.354 68.451 68.868 -0.104 0.000 1.227 123 T HN 0.170 nan 8.240 nan 0.000 0.398 124 K N 0.068 120.321 120.400 -0.245 0.000 2.063 124 K HA -0.079 4.251 4.320 0.016 0.000 0.208 124 K C 0.943 177.291 176.600 -0.420 0.000 1.048 124 K CA 1.401 57.420 56.287 -0.447 0.000 0.928 124 K CB -0.186 31.824 32.500 -0.817 0.000 0.713 124 K HN 0.515 nan 8.250 nan 0.000 0.442 125 Y N 1.354 121.634 120.300 -0.035 0.000 2.658 125 Y HA 0.226 4.784 4.550 0.014 0.000 0.276 125 Y C -0.229 175.768 175.900 0.162 0.000 1.167 125 Y CA -0.506 57.605 58.100 0.018 0.000 1.230 125 Y CB 0.007 38.412 38.460 -0.091 0.000 1.144 125 Y HN 0.016 nan 8.280 nan 0.000 0.529 126 Q N 0.314 120.245 119.800 0.217 0.000 2.368 126 Q HA 0.160 4.509 4.340 0.016 0.000 0.331 126 Q C 1.316 177.416 176.000 0.166 0.000 1.086 126 Q CA 1.713 57.627 55.803 0.186 0.000 1.031 126 Q CB 0.171 28.962 28.738 0.088 0.000 1.125 126 Q HN 0.760 nan 8.270 nan 0.000 0.389 127 G N 1.698 110.554 108.800 0.094 0.000 2.234 127 G HA2 -0.382 3.588 3.960 0.016 0.000 0.235 127 G HA3 -0.382 3.588 3.960 0.016 0.000 0.235 127 G C 0.423 175.292 174.900 -0.051 0.000 0.997 127 G CA 0.420 45.523 45.100 0.005 0.000 0.623 127 G HN 0.866 nan 8.290 nan 0.000 0.514 128 Y N 1.964 122.253 120.300 -0.018 0.000 2.241 128 Y HA 0.010 4.569 4.550 0.015 0.000 0.286 128 Y C 1.938 177.757 175.900 -0.135 0.000 1.166 128 Y CA 1.838 59.889 58.100 -0.083 0.000 1.203 128 Y CB -0.320 38.083 38.460 -0.094 0.000 0.977 128 Y HN 0.321 nan 8.280 nan 0.000 0.529 129 D N 1.019 120.790 120.400 -1.048 0.000 2.339 129 D HA 0.193 4.842 4.640 0.016 0.000 0.217 129 D C 0.731 176.761 176.300 -0.450 0.000 1.050 129 D CA 0.312 53.792 54.000 -0.867 0.000 0.856 129 D CB -0.534 39.632 40.800 -1.056 0.000 0.922 129 D HN 0.500 nan 8.370 nan 0.000 0.518 130 A N 0.883 123.482 122.820 -0.368 0.000 2.531 130 A HA 0.021 4.351 4.320 0.016 0.000 0.236 130 A C 0.634 177.993 177.584 -0.376 0.000 1.062 130 A CA -0.307 51.541 52.037 -0.316 0.000 0.760 130 A CB -0.052 18.770 19.000 -0.297 0.000 0.995 130 A HN 0.311 nan 8.150 nan 0.000 0.501 131 N N 1.135 119.602 118.700 -0.388 0.000 2.492 131 N HA 0.360 5.110 4.740 0.016 0.000 0.262 131 N C 0.642 175.927 175.510 -0.375 0.000 1.202 131 N CA 1.525 54.331 53.050 -0.407 0.000 0.926 131 N CB 0.368 38.429 38.487 -0.710 0.000 1.078 131 N HN 1.483 nan 8.380 nan 0.000 0.454 132 G N 2.721 111.355 108.800 -0.278 0.000 2.782 132 G HA2 -0.218 3.752 3.960 0.016 0.000 0.228 132 G HA3 -0.218 3.752 3.960 0.016 0.000 0.228 132 G C -0.032 174.438 174.900 -0.716 0.000 1.372 132 G CA -0.308 44.645 45.100 -0.245 0.000 0.862 132 G HN 0.861 nan 8.290 nan 0.000 0.547 133 H N -0.107 118.791 119.070 -0.288 0.000 2.893 133 H HA 0.111 4.677 4.556 0.016 0.000 0.270 133 H C 2.006 177.264 175.328 -0.117 0.000 1.095 133 H CA 0.971 56.815 56.048 -0.339 0.000 1.186 133 H CB 0.288 29.524 29.762 -0.875 0.000 1.562 133 H HN 0.667 nan 8.280 nan 0.000 0.536 134 Y N 1.125 121.525 120.300 0.166 0.000 2.421 134 Y HA -0.002 4.556 4.550 0.014 0.000 0.292 134 Y C -0.046 175.913 175.900 0.098 0.000 1.136 134 Y CA -0.098 58.099 58.100 0.163 0.000 1.255 134 Y CB -1.049 37.515 38.460 0.174 0.000 0.991 134 Y HN -0.113 nan 8.280 nan 0.000 0.552 135 N N 2.301 120.939 118.700 -0.105 0.000 2.415 135 N HA 0.082 4.832 4.740 0.016 0.000 0.246 135 N C -0.818 174.697 175.510 0.009 0.000 1.078 135 N CA -0.498 52.546 53.050 -0.011 0.000 0.942 135 N CB 0.687 39.122 38.487 -0.088 0.000 1.140 135 N HN 0.191 nan 8.380 nan 0.000 0.501 136 K N 2.945 123.396 120.400 0.084 0.000 2.430 136 K HA -0.008 4.321 4.320 0.016 0.000 0.280 136 K C 0.232 176.897 176.600 0.108 0.000 1.063 136 K CA -0.396 55.963 56.287 0.121 0.000 1.071 136 K CB 0.224 32.797 32.500 0.121 0.000 0.899 136 K HN 0.389 nan 8.250 nan 0.000 0.473 137 V N 2.263 122.262 119.914 0.140 0.000 3.185 137 V HA 0.060 4.190 4.120 0.016 0.000 0.305 137 V C 0.802 176.992 176.094 0.159 0.000 1.090 137 V CA -0.693 61.682 62.300 0.126 0.000 1.107 137 V CB 0.762 32.630 31.823 0.074 0.000 1.061 137 V HN 0.796 nan 8.190 nan 0.000 0.480 138 H N 2.172 121.312 119.070 0.116 0.000 3.092 138 H HA -0.043 4.524 4.556 0.019 0.000 0.332 138 H C 1.500 176.894 175.328 0.111 0.000 1.029 138 H CA 1.296 57.440 56.048 0.159 0.000 1.376 138 H CB 0.908 30.873 29.762 0.338 0.000 1.329 138 H HN 1.035 nan 8.280 nan 0.000 0.598 139 E N 2.790 123.025 120.200 0.059 0.000 2.160 139 E HA -0.215 4.144 4.350 0.016 0.000 0.195 139 E C 0.695 177.448 176.600 0.254 0.000 0.991 139 E CA 1.465 57.949 56.400 0.139 0.000 0.810 139 E CB 0.087 29.816 29.700 0.047 0.000 0.742 139 E HN 0.576 nan 8.360 nan 0.000 0.466 140 D N 1.248 121.977 120.400 0.549 0.000 2.178 140 D HA -0.106 4.544 4.640 0.016 0.000 0.201 140 D C 2.002 178.374 176.300 0.121 0.000 0.980 140 D CA 0.869 55.065 54.000 0.328 0.000 0.842 140 D CB -0.173 40.840 40.800 0.355 0.000 0.948 140 D HN 0.280 nan 8.370 nan 0.000 0.472 141 L N -0.002 121.173 121.223 -0.081 0.000 2.456 141 L HA 0.007 4.357 4.340 0.016 0.000 0.224 141 L C 2.168 178.812 176.870 -0.376 0.000 1.148 141 L CA 0.438 55.017 54.840 -0.434 0.000 0.825 141 L CB -0.301 41.492 42.059 -0.445 0.000 0.937 141 L HN -0.009 nan 8.230 nan 0.000 0.450 142 M N -0.772 118.693 119.600 -0.225 0.000 2.595 142 M HA 0.073 4.562 4.480 0.016 0.000 0.248 142 M C 0.502 176.732 176.300 -0.116 0.000 1.119 142 M CA 0.539 55.667 55.300 -0.287 0.000 1.079 142 M CB 0.047 32.613 32.600 -0.057 0.000 1.472 142 M HN 0.122 nan 8.290 nan 0.000 0.501 143 L N 0.920 122.116 121.223 -0.045 0.000 2.436 143 L HA 0.273 4.623 4.340 0.016 0.000 0.265 143 L C -2.065 174.826 176.870 0.035 0.000 1.168 143 L CA -2.096 52.761 54.840 0.028 0.000 0.815 143 L CB -0.130 41.966 42.059 0.063 0.000 1.109 143 L HN -0.243 nan 8.230 nan 0.000 0.462 144 P HA -0.134 nan 4.420 nan 0.000 0.266 144 P C 0.263 177.645 177.300 0.137 0.000 1.186 144 P CA 0.195 63.383 63.100 0.146 0.000 0.767 144 P CB 0.324 32.122 31.700 0.164 0.000 0.820 145 F N 2.953 122.879 119.950 -0.041 0.000 2.126 145 F HA -0.244 4.292 4.527 0.015 0.000 0.299 145 F C 1.746 177.461 175.800 -0.141 0.000 1.096 145 F CA 1.927 59.794 58.000 -0.221 0.000 1.255 145 F CB -0.454 38.208 39.000 -0.564 0.000 0.997 145 F HN 0.284 nan 8.300 nan 0.000 0.479 146 D N 0.187 120.573 120.400 -0.023 0.000 2.144 146 D HA -0.169 4.481 4.640 0.016 0.000 0.199 146 D C 2.195 178.419 176.300 -0.126 0.000 0.984 146 D CA 1.481 55.428 54.000 -0.089 0.000 0.834 146 D CB -0.268 40.600 40.800 0.114 0.000 0.955 146 D HN 0.501 nan 8.370 nan 0.000 0.465 147 E N -0.391 119.785 120.200 -0.039 0.000 2.072 147 E HA -0.145 4.215 4.350 0.016 0.000 0.191 147 E C 1.974 178.511 176.600 -0.105 0.000 0.985 147 E CA 0.335 56.708 56.400 -0.045 0.000 0.801 147 E CB -0.211 29.500 29.700 0.018 0.000 0.750 147 E HN 0.266 nan 8.360 nan 0.000 0.452 148 F N 1.842 121.631 119.950 -0.269 0.000 2.095 148 F HA -0.216 4.320 4.527 0.015 0.000 0.298 148 F C 1.902 177.437 175.800 -0.440 0.000 1.104 148 F CA 1.366 59.152 58.000 -0.357 0.000 1.232 148 F CB -0.201 38.539 39.000 -0.433 0.000 0.987 148 F HN -0.092 nan 8.300 nan 0.000 0.475 149 L N 0.113 120.915 121.223 -0.701 0.000 2.017 149 L HA -0.214 4.136 4.340 0.016 0.000 0.208 149 L C 2.875 179.447 176.870 -0.496 0.000 1.073 149 L CA 1.285 55.676 54.840 -0.748 0.000 0.745 149 L CB -1.363 40.273 42.059 -0.705 0.000 0.894 149 L HN 0.312 nan 8.230 nan 0.000 0.432 150 A N -0.070 122.547 122.820 -0.338 0.000 1.902 150 A HA -0.232 4.098 4.320 0.016 0.000 0.217 150 A C 2.196 179.650 177.584 -0.216 0.000 1.181 150 A CA 1.502 53.407 52.037 -0.220 0.000 0.623 150 A CB -0.713 18.206 19.000 -0.135 0.000 0.818 150 A HN 0.310 nan 8.150 nan 0.000 0.443 151 L N 0.392 121.469 121.223 -0.243 0.000 2.081 151 L HA -0.160 4.190 4.340 0.016 0.000 0.212 151 L C 1.238 177.964 176.870 -0.241 0.000 1.080 151 L CA 1.975 56.690 54.840 -0.209 0.000 0.754 151 L CB -0.543 41.396 42.059 -0.200 0.000 0.893 151 L HN 0.398 nan 8.230 nan 0.000 0.433 152 N N -0.588 117.897 118.700 -0.358 0.000 2.230 152 N HA 0.140 4.889 4.740 0.016 0.000 0.202 152 N C 1.099 176.452 175.510 -0.261 0.000 1.119 152 N CA 0.810 53.662 53.050 -0.329 0.000 0.851 152 N CB 0.481 38.683 38.487 -0.475 0.000 0.990 152 N HN 0.423 nan 8.380 nan 0.000 0.497 153 G N 0.638 109.300 108.800 -0.231 0.000 2.179 153 G HA2 -0.291 3.679 3.960 0.016 0.000 0.257 153 G HA3 -0.291 3.679 3.960 0.016 0.000 0.257 153 G C 0.537 175.329 174.900 -0.181 0.000 1.010 153 G CA 0.313 45.309 45.100 -0.174 0.000 0.736 153 G HN 0.447 nan 8.290 nan 0.000 0.513 154 C N 0.070 119.220 119.300 -0.252 0.000 2.760 154 C HA 0.396 4.866 4.460 0.016 0.000 0.293 154 C C 2.049 176.896 174.990 -0.237 0.000 1.383 154 C CA -0.002 58.870 59.018 -0.244 0.000 1.771 154 C CB -0.387 27.154 27.740 -0.332 0.000 2.353 154 C HN 0.642 nan 8.230 nan 0.000 0.578 155 E N 2.354 122.437 120.200 -0.195 0.000 2.086 155 E HA -0.239 4.120 4.350 0.016 0.000 0.200 155 E C 2.294 178.849 176.600 -0.075 0.000 1.012 155 E CA 1.917 58.228 56.400 -0.147 0.000 0.812 155 E CB -0.236 29.411 29.700 -0.088 0.000 0.743 155 E HN 0.667 nan 8.360 nan 0.000 0.453 156 A N 0.912 123.705 122.820 -0.045 0.000 1.978 156 A HA -0.151 4.179 4.320 0.016 0.000 0.220 156 A C 2.351 179.963 177.584 0.047 0.000 1.170 156 A CA 1.757 53.799 52.037 0.008 0.000 0.636 156 A CB -0.834 18.168 19.000 0.004 0.000 0.810 156 A HN 0.305 nan 8.150 nan 0.000 0.448 157 A N 0.766 123.600 122.820 0.023 0.000 2.076 157 A HA -0.191 4.138 4.320 0.016 0.000 0.220 157 A C 2.135 179.868 177.584 0.248 0.000 1.160 157 A CA 1.592 53.706 52.037 0.128 0.000 0.653 157 A CB -0.635 18.376 19.000 0.019 0.000 0.801 157 A HN 0.775 nan 8.150 nan 0.000 0.455 158 R N -0.189 120.407 120.500 0.159 0.000 2.159 158 R HA -0.194 4.155 4.340 0.016 0.000 0.237 158 R C 0.891 177.436 176.300 0.409 0.000 1.131 158 R CA 1.883 58.192 56.100 0.349 0.000 0.982 158 R CB -0.765 29.725 30.300 0.316 0.000 0.868 158 R HN 0.307 nan 8.270 nan 0.000 0.453 159 D N 0.945 121.495 120.400 0.250 0.000 2.144 159 D HA -0.131 4.519 4.640 0.016 0.000 0.199 159 D C 1.766 178.158 176.300 0.154 0.000 0.984 159 D CA 0.937 55.043 54.000 0.177 0.000 0.834 159 D CB -0.083 40.771 40.800 0.089 0.000 0.955 159 D HN 0.177 nan 8.370 nan 0.000 0.465 160 L N -0.763 120.565 121.223 0.176 0.000 2.095 160 L HA 0.014 4.364 4.340 0.016 0.000 0.204 160 L C 1.881 178.771 176.870 0.033 0.000 1.080 160 L CA 1.254 56.132 54.840 0.063 0.000 0.759 160 L CB -0.329 41.732 42.059 0.003 0.000 0.914 160 L HN 0.183 nan 8.230 nan 0.000 0.439 161 W N -0.701 120.631 121.300 0.054 0.000 2.467 161 W HA -0.103 4.567 4.660 0.017 0.000 0.275 161 W C 2.432 179.056 176.519 0.175 0.000 1.239 161 W CA 1.112 58.472 57.345 0.025 0.000 1.266 161 W CB 0.031 29.493 29.460 0.004 0.000 1.112 161 W HN 0.222 nan 8.180 nan 0.000 0.576 162 I N 1.060 121.923 120.570 0.489 0.000 2.226 162 I HA -0.354 3.825 4.170 0.016 0.000 0.245 162 I C 1.975 178.143 176.117 0.085 0.000 1.100 162 I CA 1.412 62.853 61.300 0.235 0.000 1.374 162 I CB -0.301 37.802 38.000 0.173 0.000 1.057 162 I HN -0.143 nan 8.210 nan 0.000 0.413 163 N N 1.593 120.333 118.700 0.066 0.000 2.043 163 N HA -0.121 4.629 4.740 0.016 0.000 0.193 163 N C -1.201 174.228 175.510 -0.136 0.000 1.037 163 N CA 1.734 54.837 53.050 0.088 0.000 0.851 163 N CB -1.954 36.605 38.487 0.120 0.000 1.027 163 N HN 0.400 nan 8.380 nan 0.000 0.422 164 P HA 0.048 nan 4.420 nan 0.000 0.255 164 P C 0.540 177.370 177.300 -0.783 0.000 1.301 164 P CA 0.414 62.550 63.100 -1.607 0.000 0.817 164 P CB -0.121 30.156 31.700 -2.371 0.000 1.259 165 F N 0.171 119.926 119.950 -0.325 0.000 2.444 165 F HA 0.121 4.657 4.527 0.015 0.000 0.263 165 F C 2.221 178.036 175.800 0.026 0.000 0.912 165 F CA 0.892 58.912 58.000 0.033 0.000 1.122 165 F CB -0.405 38.612 39.000 0.029 0.000 1.246 165 F HN -0.323 nan 8.300 nan 0.000 0.752 166 T N 0.942 115.507 114.554 0.018 0.000 2.708 166 T HA -0.136 4.223 4.350 0.016 0.000 0.266 166 T C 2.039 176.656 174.700 -0.139 0.000 1.037 166 T CA 1.512 63.489 62.100 -0.204 0.000 1.146 166 T CB -0.817 67.852 68.868 -0.331 0.000 0.865 166 T HN 0.335 nan 8.240 nan 0.000 0.435 167 A N 0.916 123.768 122.820 0.053 0.000 1.972 167 A HA -0.000 4.329 4.320 0.016 0.000 0.219 167 A C 1.568 179.258 177.584 0.177 0.000 1.169 167 A CA 1.178 53.319 52.037 0.173 0.000 0.635 167 A CB -0.788 18.397 19.000 0.308 0.000 0.810 167 A HN 0.470 nan 8.150 nan 0.000 0.446 168 F N -0.580 119.225 119.950 -0.242 0.000 2.731 168 F HA 0.350 4.887 4.527 0.016 0.000 0.304 168 F C 1.846 176.930 175.800 -1.193 0.000 1.133 168 F CA 0.122 57.878 58.000 -0.407 0.000 1.380 168 F CB -0.309 38.592 39.000 -0.165 0.000 1.079 168 F HN 0.370 nan 8.300 nan 0.000 0.550 169 G N -1.248 106.848 108.800 -1.173 0.000 2.176 169 G HA2 -0.345 3.624 3.960 0.016 0.000 0.232 169 G HA3 -0.345 3.624 3.960 0.016 0.000 0.232 169 G C 0.700 175.115 174.900 -0.807 0.000 0.986 169 G CA -0.080 43.899 45.100 -1.868 0.000 0.643 169 G HN 0.359 nan 8.290 nan 0.000 0.522 170 Y N 1.450 121.388 120.300 -0.603 0.000 2.529 170 Y HA 0.416 4.976 4.550 0.016 0.000 0.290 170 Y C 1.992 177.668 175.900 -0.374 0.000 1.177 170 Y CA 0.985 58.608 58.100 -0.794 0.000 1.305 170 Y CB -0.045 37.301 38.460 -1.856 0.000 1.047 170 Y HN 1.168 nan 8.280 nan 0.000 0.522 171 G N -0.305 108.419 108.800 -0.126 0.000 2.615 171 G HA2 -0.228 3.741 3.960 0.016 0.000 0.218 171 G HA3 -0.228 3.741 3.960 0.016 0.000 0.218 171 G C -1.233 173.656 174.900 -0.019 0.000 1.339 171 G CA -0.769 44.359 45.100 0.047 0.000 0.884 171 G HN 0.387 nan 8.290 nan 0.000 0.559 172 H N -1.209 118.017 119.070 0.259 0.000 2.524 172 H HA 0.597 5.162 4.556 0.016 0.000 0.353 172 H C 0.752 176.283 175.328 0.337 0.000 1.136 172 H CA -0.648 55.532 56.048 0.220 0.000 1.193 172 H CB 1.229 31.189 29.762 0.329 0.000 1.558 172 H HN 0.369 nan 8.280 nan 0.000 0.515 173 F N 0.379 120.555 119.950 0.377 0.000 2.451 173 F HA -0.140 4.396 4.527 0.016 0.000 0.299 173 F C 1.591 177.555 175.800 0.273 0.000 1.101 173 F CA 0.676 58.854 58.000 0.296 0.000 1.436 173 F CB 0.122 39.314 39.000 0.321 0.000 1.074 173 F HN 0.709 nan 8.300 nan 0.000 0.553 174 D N 0.116 120.796 120.400 0.467 0.000 2.263 174 D HA -0.209 4.441 4.640 0.016 0.000 0.208 174 D C 1.109 177.586 176.300 0.295 0.000 0.971 174 D CA 1.640 55.848 54.000 0.346 0.000 0.867 174 D CB -0.395 40.616 40.800 0.353 0.000 0.929 174 D HN 0.475 nan 8.370 nan 0.000 0.492 175 N N -0.931 117.956 118.700 0.311 0.000 2.324 175 N HA 0.010 4.760 4.740 0.016 0.000 0.235 175 N C -0.442 175.228 175.510 0.266 0.000 1.162 175 N CA -0.253 52.941 53.050 0.239 0.000 0.834 175 N CB 0.445 39.027 38.487 0.157 0.000 1.354 175 N HN -0.014 nan 8.380 nan 0.000 0.471 176 V N 3.029 123.142 119.914 0.332 0.000 2.479 176 V HA 0.287 4.417 4.120 0.016 0.000 0.281 176 V C -2.106 174.178 176.094 0.318 0.000 1.031 176 V CA -1.178 61.336 62.300 0.356 0.000 1.038 176 V CB 0.610 32.714 31.823 0.469 0.000 0.981 176 V HN 0.156 nan 8.190 nan 0.000 0.478 177 P HA 0.083 nan 4.420 nan 0.000 0.266 177 P C 0.607 177.925 177.300 0.030 0.000 1.195 177 P CA 0.106 63.289 63.100 0.139 0.000 0.768 177 P CB 0.747 32.466 31.700 0.033 0.000 0.838 178 A N 3.934 126.669 122.820 -0.142 0.000 1.940 178 A HA -0.211 4.119 4.320 0.016 0.000 0.219 178 A C 2.153 179.486 177.584 -0.418 0.000 1.176 178 A CA 2.214 54.069 52.037 -0.303 0.000 0.631 178 A CB -1.641 16.928 19.000 -0.718 0.000 0.814 178 A HN 0.560 nan 8.150 nan 0.000 0.446 179 A N -1.050 121.504 122.820 -0.444 0.000 1.917 179 A HA -0.165 4.165 4.320 0.016 0.000 0.219 179 A C 2.077 179.522 177.584 -0.232 0.000 1.182 179 A CA 1.880 53.672 52.037 -0.408 0.000 0.633 179 A CB -0.841 17.782 19.000 -0.628 0.000 0.819 179 A HN 0.613 nan 8.150 nan 0.000 0.448 180 Y N -0.376 119.951 120.300 0.045 0.000 2.133 180 Y HA -0.127 4.432 4.550 0.016 0.000 0.287 180 Y C 2.672 178.471 175.900 -0.167 0.000 1.134 180 Y CA 1.209 59.423 58.100 0.189 0.000 1.133 180 Y CB -0.967 37.812 38.460 0.531 0.000 0.987 180 Y HN 0.070 nan 8.280 nan 0.000 0.502 181 V N 0.238 120.055 119.914 -0.161 0.000 2.324 181 V HA -0.302 3.828 4.120 0.016 0.000 0.250 181 V C 2.105 177.908 176.094 -0.485 0.000 1.060 181 V CA 1.888 63.824 62.300 -0.607 0.000 1.042 181 V CB -0.770 30.233 31.823 -1.367 0.000 0.650 181 V HN 0.391 nan 8.190 nan 0.000 0.450 182 L N -1.219 119.781 121.223 -0.371 0.000 2.509 182 L HA 0.035 4.385 4.340 0.016 0.000 0.222 182 L C 2.325 179.188 176.870 -0.011 0.000 1.123 182 L CA 0.664 55.417 54.840 -0.146 0.000 0.856 182 L CB -0.329 41.618 42.059 -0.188 0.000 0.985 182 L HN 0.254 nan 8.230 nan 0.000 0.456 183 K N -0.720 119.584 120.400 -0.161 0.000 2.116 183 K HA -0.141 4.189 4.320 0.016 0.000 0.203 183 K C 1.949 178.406 176.600 -0.239 0.000 1.052 183 K CA 1.065 57.230 56.287 -0.203 0.000 0.952 183 K CB -0.021 32.349 32.500 -0.216 0.000 0.729 183 K HN 0.141 nan 8.250 nan 0.000 0.446 184 Y N 1.298 121.219 120.300 -0.632 0.000 2.134 184 Y HA 0.040 4.599 4.550 0.015 0.000 0.283 184 Y C 0.659 176.342 175.900 -0.362 0.000 1.108 184 Y CA 0.885 58.554 58.100 -0.718 0.000 1.096 184 Y CB -0.366 37.151 38.460 -1.573 0.000 1.005 184 Y HN -0.187 nan 8.280 nan 0.000 0.487 185 L N 3.795 124.591 121.223 -0.713 0.000 2.480 185 L HA 0.176 4.526 4.340 0.016 0.000 0.243 185 L C -0.333 176.514 176.870 -0.038 0.000 1.315 185 L CA -0.594 53.897 54.840 -0.582 0.000 1.231 185 L CB -0.950 40.673 42.059 -0.726 0.000 1.444 185 L HN 0.336 nan 8.230 nan 0.000 0.409 186 D N -0.717 119.681 120.400 -0.003 0.000 2.384 186 D HA -0.111 4.538 4.640 0.016 0.000 0.244 186 D C 1.049 177.496 176.300 0.245 0.000 1.251 186 D CA -0.283 53.874 54.000 0.262 0.000 0.961 186 D CB 0.638 41.537 40.800 0.165 0.000 1.116 186 D HN 0.076 nan 8.370 nan 0.000 0.484 187 F N -0.037 120.066 119.950 0.254 0.000 2.102 187 F HA -0.189 4.347 4.527 0.016 0.000 0.298 187 F C 2.252 178.066 175.800 0.023 0.000 1.105 187 F CA 2.129 60.232 58.000 0.172 0.000 1.239 187 F CB -0.262 38.850 39.000 0.187 0.000 0.991 187 F HN 0.276 nan 8.300 nan 0.000 0.474 188 V N -3.066 116.944 119.914 0.159 0.000 2.407 188 V HA -0.237 3.893 4.120 0.016 0.000 0.248 188 V C 2.016 178.042 176.094 -0.113 0.000 1.055 188 V CA 2.360 64.674 62.300 0.024 0.000 1.049 188 V CB -1.650 30.201 31.823 0.047 0.000 0.662 188 V HN 0.354 nan 8.190 nan 0.000 0.455 189 T N 0.536 115.015 114.554 -0.125 0.000 2.737 189 T HA -0.142 4.218 4.350 0.016 0.000 0.265 189 T C 1.835 176.339 174.700 -0.327 0.000 1.038 189 T CA 2.289 64.270 62.100 -0.198 0.000 1.144 189 T CB -0.364 68.402 68.868 -0.169 0.000 0.866 189 T HN 0.491 nan 8.240 nan 0.000 0.434 190 M N 0.911 120.223 119.600 -0.481 0.000 2.108 190 M HA -0.037 4.452 4.480 0.016 0.000 0.261 190 M C 1.930 177.908 176.300 -0.538 0.000 1.066 190 M CA 1.554 56.418 55.300 -0.727 0.000 1.107 190 M CB -0.459 31.376 32.600 -1.274 0.000 1.356 190 M HN 0.053 nan 8.290 nan 0.000 0.406 191 M N -0.872 118.432 119.600 -0.493 0.000 2.117 191 M HA -0.117 4.372 4.480 0.016 0.000 0.262 191 M C 2.282 178.438 176.300 -0.240 0.000 1.065 191 M CA 1.522 56.603 55.300 -0.365 0.000 1.114 191 M CB -1.632 30.797 32.600 -0.286 0.000 1.361 191 M HN 0.290 nan 8.290 nan 0.000 0.408 192 S N 0.523 116.098 115.700 -0.209 0.000 2.359 192 S HA -0.157 4.323 4.470 0.016 0.000 0.224 192 S C 1.764 176.256 174.600 -0.180 0.000 1.035 192 S CA 1.338 59.428 58.200 -0.182 0.000 1.018 192 S CB -0.563 62.518 63.200 -0.197 0.000 0.876 192 S HN 0.469 nan 8.310 nan 0.000 0.448 193 F N 2.403 122.169 119.950 -0.307 0.000 2.102 193 F HA -0.074 4.463 4.527 0.017 0.000 0.298 193 F C 2.324 177.959 175.800 -0.276 0.000 1.105 193 F CA 1.103 58.929 58.000 -0.289 0.000 1.239 193 F CB -0.628 38.160 39.000 -0.354 0.000 0.991 193 F HN 0.175 nan 8.300 nan 0.000 0.474 194 A N 0.121 122.848 122.820 -0.155 0.000 1.940 194 A HA -0.269 4.061 4.320 0.016 0.000 0.219 194 A C 2.254 179.671 177.584 -0.278 0.000 1.176 194 A CA 1.954 53.861 52.037 -0.218 0.000 0.631 194 A CB -0.844 18.033 19.000 -0.205 0.000 0.814 194 A HN 0.494 nan 8.150 nan 0.000 0.446 195 K N -1.410 118.841 120.400 -0.249 0.000 2.432 195 K HA 0.120 4.450 4.320 0.016 0.000 0.196 195 K C 1.041 177.503 176.600 -0.229 0.000 1.038 195 K CA 0.801 56.966 56.287 -0.204 0.000 0.986 195 K CB -0.265 32.140 32.500 -0.158 0.000 0.782 195 K HN 0.716 nan 8.250 nan 0.000 0.485 196 G N 1.920 110.524 108.800 -0.326 0.000 2.143 196 G HA2 -0.241 3.728 3.960 0.016 0.000 0.248 196 G HA3 -0.241 3.728 3.960 0.016 0.000 0.248 196 G C -0.309 174.474 174.900 -0.196 0.000 0.991 196 G CA 0.429 45.349 45.100 -0.300 0.000 0.689 196 G HN 0.493 nan 8.290 nan 0.000 0.522 197 D N 0.597 120.890 120.400 -0.178 0.000 2.558 197 D HA 0.468 5.117 4.640 0.016 0.000 0.221 197 D C 0.347 176.559 176.300 -0.146 0.000 1.143 197 D CA -0.044 53.883 54.000 -0.123 0.000 1.010 197 D CB -0.425 40.309 40.800 -0.111 0.000 1.068 197 D HN 0.348 nan 8.370 nan 0.000 0.511 198 L N 2.773 123.934 121.223 -0.103 0.000 2.406 198 L HA 0.380 4.729 4.340 0.016 0.000 0.272 198 L C -0.406 176.478 176.870 0.024 0.000 0.980 198 L CA -1.163 53.617 54.840 -0.099 0.000 0.831 198 L CB 1.478 43.488 42.059 -0.081 0.000 1.253 198 L HN 0.110 nan 8.230 nan 0.000 0.406 199 W N 2.653 123.806 121.300 -0.245 0.000 2.223 199 W HA 0.392 5.061 4.660 0.017 0.000 0.334 199 W C 0.691 176.859 176.519 -0.586 0.000 1.334 199 W CA -0.592 56.480 57.345 -0.454 0.000 1.246 199 W CB 0.380 29.556 29.460 -0.473 0.000 1.184 199 W HN 0.457 nan 8.180 nan 0.000 0.563 200 T N -0.227 113.984 114.554 -0.572 0.000 2.864 200 T HA 0.657 5.017 4.350 0.016 0.000 0.299 200 T C -1.211 173.089 174.700 -0.666 0.000 1.166 200 T CA -1.045 60.795 62.100 -0.433 0.000 1.007 200 T CB 2.063 70.885 68.868 -0.075 0.000 1.219 200 T HN 0.399 nan 8.240 nan 0.000 0.506 201 W N 0.234 121.590 121.300 0.093 0.000 2.739 201 W HA 0.573 5.243 4.660 0.016 0.000 0.331 201 W C 0.946 177.520 176.519 0.092 0.000 1.049 201 W CA -1.093 56.292 57.345 0.066 0.000 1.234 201 W CB 2.056 31.543 29.460 0.045 0.000 1.404 201 W HN 1.048 nan 8.180 nan 0.000 0.477 202 A N 1.732 124.719 122.820 0.279 0.000 1.933 202 A HA -0.183 4.146 4.320 0.016 0.000 0.218 202 A C 1.329 179.143 177.584 0.382 0.000 1.175 202 A CA 1.653 53.897 52.037 0.345 0.000 0.628 202 A CB -0.250 18.932 19.000 0.304 0.000 0.814 202 A HN 0.602 nan 8.150 nan 0.000 0.444 203 D N -0.779 119.800 120.400 0.298 0.000 2.339 203 D HA 0.342 4.992 4.640 0.016 0.000 0.217 203 D C 0.892 177.292 176.300 0.168 0.000 1.050 203 D CA 1.070 55.200 54.000 0.216 0.000 0.856 203 D CB 0.108 41.002 40.800 0.158 0.000 0.922 203 D HN 0.615 nan 8.370 nan 0.000 0.518 204 G N 1.155 110.096 108.800 0.235 0.000 2.675 204 G HA2 -0.260 3.710 3.960 0.016 0.000 0.686 204 G HA3 -0.260 3.710 3.960 0.016 0.000 0.686 204 G C 1.000 175.930 174.900 0.049 0.000 1.215 204 G CA -0.106 45.095 45.100 0.168 0.000 0.777 204 G HN 0.038 nan 8.290 nan 0.000 0.638 205 T N -1.524 113.036 114.554 0.010 0.000 2.803 205 T HA -0.237 4.122 4.350 0.016 0.000 0.269 205 T C 2.068 176.616 174.700 -0.254 0.000 1.052 205 T CA 2.250 64.152 62.100 -0.330 0.000 1.136 205 T CB -0.195 68.511 68.868 -0.270 0.000 0.864 205 T HN 0.876 nan 8.240 nan 0.000 0.467 206 Q N 1.078 120.817 119.800 -0.102 0.000 2.124 206 Q HA -0.071 4.279 4.340 0.016 0.000 0.202 206 Q C 2.577 178.497 176.000 -0.132 0.000 0.977 206 Q CA 1.436 57.216 55.803 -0.038 0.000 0.850 206 Q CB -0.594 28.116 28.738 -0.045 0.000 0.901 206 Q HN 0.718 nan 8.270 nan 0.000 0.429 207 A N 1.700 124.370 122.820 -0.250 0.000 1.892 207 A HA -0.258 4.072 4.320 0.016 0.000 0.218 207 A C 2.149 179.275 177.584 -0.763 0.000 1.188 207 A CA 2.129 53.882 52.037 -0.474 0.000 0.631 207 A CB -0.902 17.910 19.000 -0.313 0.000 0.822 207 A HN 0.721 nan 8.150 nan 0.000 0.447 208 M N -2.852 116.390 119.600 -0.597 0.000 2.296 208 M HA -0.012 4.477 4.480 0.016 0.000 0.265 208 M C 1.751 177.709 176.300 -0.570 0.000 1.064 208 M CA 1.721 56.674 55.300 -0.578 0.000 1.109 208 M CB -0.748 31.422 32.600 -0.718 0.000 1.396 208 M HN 0.194 nan 8.290 nan 0.000 0.430 209 F N 1.817 121.598 119.950 -0.282 0.000 2.234 209 F HA 0.022 4.559 4.527 0.016 0.000 0.296 209 F C 2.378 178.116 175.800 -0.105 0.000 1.089 209 F CA 1.329 59.228 58.000 -0.168 0.000 1.343 209 F CB -0.602 38.298 39.000 -0.166 0.000 1.040 209 F HN 0.220 nan 8.300 nan 0.000 0.498 210 E N -0.610 119.592 120.200 0.003 0.000 2.085 210 E HA -0.236 4.123 4.350 0.016 0.000 0.194 210 E C 1.876 178.535 176.600 0.099 0.000 0.994 210 E CA 1.772 58.184 56.400 0.020 0.000 0.801 210 E CB -0.426 29.248 29.700 -0.045 0.000 0.743 210 E HN 0.620 nan 8.360 nan 0.000 0.453 211 H N -0.201 118.858 119.070 -0.018 0.000 2.389 211 H HA -0.089 4.477 4.556 0.016 0.000 0.299 211 H C 2.191 177.497 175.328 -0.037 0.000 1.081 211 H CA 0.496 56.522 56.048 -0.036 0.000 1.345 211 H CB 0.114 29.837 29.762 -0.065 0.000 1.393 211 H HN 0.062 nan 8.280 nan 0.000 0.520 212 L N 1.540 122.796 121.223 0.055 0.000 2.017 212 L HA -0.177 4.172 4.340 0.016 0.000 0.208 212 L C 2.004 178.911 176.870 0.061 0.000 1.073 212 L CA 1.751 56.604 54.840 0.022 0.000 0.745 212 L CB -0.816 41.239 42.059 -0.006 0.000 0.894 212 L HN 0.144 nan 8.230 nan 0.000 0.432 213 N N -0.145 118.612 118.700 0.096 0.000 2.091 213 N HA -0.231 4.519 4.740 0.016 0.000 0.193 213 N C 1.757 177.322 175.510 0.092 0.000 1.021 213 N CA 1.968 55.081 53.050 0.105 0.000 0.862 213 N CB -0.326 38.229 38.487 0.113 0.000 1.018 213 N HN 0.535 nan 8.380 nan 0.000 0.429 214 A N -0.868 122.004 122.820 0.087 0.000 1.969 214 A HA -0.093 4.237 4.320 0.016 0.000 0.218 214 A C 2.242 179.849 177.584 0.039 0.000 1.169 214 A CA 2.040 54.116 52.037 0.065 0.000 0.635 214 A CB -1.283 17.757 19.000 0.068 0.000 0.810 214 A HN 0.605 nan 8.150 nan 0.000 0.445 215 T N -1.836 112.738 114.554 0.034 0.000 3.035 215 T HA 0.194 4.553 4.350 0.016 0.000 0.268 215 T C 0.719 175.432 174.700 0.023 0.000 1.109 215 T CA 0.072 62.180 62.100 0.013 0.000 1.119 215 T CB -0.636 68.231 68.868 -0.002 0.000 0.900 215 T HN 0.242 nan 8.240 nan 0.000 0.503 216 L N 1.685 122.939 121.223 0.052 0.000 2.461 216 L HA 0.220 4.569 4.340 0.016 0.000 0.272 216 L C 1.961 178.865 176.870 0.056 0.000 1.197 216 L CA -0.109 54.791 54.840 0.100 0.000 0.836 216 L CB 0.570 42.740 42.059 0.185 0.000 1.105 216 L HN 0.227 nan 8.230 nan 0.000 0.477 217 E N 1.157 121.381 120.200 0.040 0.000 2.153 217 E HA -0.142 4.217 4.350 0.016 0.000 0.194 217 E C -0.012 176.286 176.600 -0.503 0.000 0.988 217 E CA 0.954 57.225 56.400 -0.214 0.000 0.811 217 E CB 0.284 29.856 29.700 -0.212 0.000 0.746 217 E HN 0.481 nan 8.360 nan 0.000 0.466 218 H N 0.260 119.334 119.070 0.007 0.000 2.675 218 H HA 0.302 4.868 4.556 0.016 0.000 0.258 218 H C -2.441 172.933 175.328 0.077 0.000 1.271 218 H CA -2.369 53.625 56.048 -0.090 0.000 1.462 218 H CB 0.898 30.404 29.762 -0.427 0.000 1.467 218 H HN 0.109 nan 8.280 nan 0.000 0.501 219 P HA -0.010 nan 4.420 nan 0.000 0.268 219 P C 0.136 177.523 177.300 0.145 0.000 1.208 219 P CA -0.137 63.047 63.100 0.139 0.000 0.777 219 P CB 0.744 32.499 31.700 0.093 0.000 0.875 220 A N 2.585 125.488 122.820 0.139 0.000 2.561 220 A HA 0.009 4.338 4.320 0.016 0.000 0.234 220 A C 0.446 178.091 177.584 0.102 0.000 1.055 220 A CA 0.150 52.261 52.037 0.124 0.000 0.756 220 A CB -0.298 18.763 19.000 0.102 0.000 0.986 220 A HN 0.449 nan 8.150 nan 0.000 0.505 221 E N 1.961 122.224 120.200 0.105 0.000 2.259 221 E HA 0.242 4.601 4.350 0.016 0.000 0.281 221 E C 0.037 176.695 176.600 0.095 0.000 1.037 221 E CA 0.068 56.534 56.400 0.109 0.000 0.854 221 E CB 0.846 30.635 29.700 0.148 0.000 1.051 221 E HN 0.588 nan 8.360 nan 0.000 0.409 222 R N 1.902 122.450 120.500 0.080 0.000 2.782 222 R HA 0.347 4.696 4.340 0.016 0.000 0.258 222 R C 0.272 176.596 176.300 0.041 0.000 1.055 222 R CA -0.932 55.197 56.100 0.049 0.000 1.065 222 R CB 0.759 31.088 30.300 0.048 0.000 1.172 222 R HN 0.455 nan 8.270 nan 0.000 0.510 223 N N -0.748 117.958 118.700 0.010 0.000 2.721 223 N HA -0.145 4.605 4.740 0.016 0.000 0.249 223 N C -0.970 174.527 175.510 -0.022 0.000 1.072 223 N CA 0.622 53.670 53.050 -0.004 0.000 0.710 223 N CB -1.221 37.274 38.487 0.015 0.000 0.993 223 N HN 0.214 nan 8.380 nan 0.000 0.547 224 V N 0.913 120.809 119.914 -0.030 0.000 2.368 224 V HA 0.124 4.253 4.120 0.016 0.000 0.266 224 V C 0.528 176.537 176.094 -0.141 0.000 1.045 224 V CA -0.525 61.730 62.300 -0.076 0.000 0.899 224 V CB 1.660 33.479 31.823 -0.005 0.000 1.006 224 V HN 0.073 nan 8.190 nan 0.000 0.470 225 D N 5.679 125.966 120.400 -0.190 0.000 2.479 225 D HA 0.271 4.921 4.640 0.016 0.000 0.218 225 D C 0.019 176.172 176.300 -0.245 0.000 1.131 225 D CA -0.322 53.561 54.000 -0.194 0.000 0.916 225 D CB 0.558 41.266 40.800 -0.153 0.000 1.022 225 D HN 0.457 nan 8.370 nan 0.000 0.515 226 I N 3.386 123.801 120.570 -0.258 0.000 2.421 226 I HA 0.014 4.193 4.170 0.016 0.000 0.291 226 I C 1.929 177.914 176.117 -0.221 0.000 1.089 226 I CA -0.033 61.124 61.300 -0.238 0.000 1.354 226 I CB 1.032 38.915 38.000 -0.194 0.000 1.413 226 I HN 0.362 nan 8.210 nan 0.000 0.513 227 T N 2.580 117.070 114.554 -0.107 0.000 3.035 227 T HA 0.122 4.481 4.350 0.016 0.000 0.259 227 T C 0.772 175.505 174.700 0.056 0.000 1.078 227 T CA 0.136 62.208 62.100 -0.047 0.000 1.132 227 T CB 0.195 69.037 68.868 -0.043 0.000 0.900 227 T HN 0.461 nan 8.240 nan 0.000 0.480 228 R N -0.078 120.505 120.500 0.138 0.000 2.561 228 R HA 0.628 4.978 4.340 0.016 0.000 0.266 228 R C -2.313 174.178 176.300 0.319 0.000 1.091 228 R CA -0.783 55.434 56.100 0.196 0.000 0.927 228 R CB 1.059 31.378 30.300 0.033 0.000 1.240 228 R HN 0.324 nan 8.270 nan 0.000 0.449 229 I N 3.341 124.079 120.570 0.281 0.000 2.436 229 I HA 0.498 4.678 4.170 0.016 0.000 0.289 229 I C -0.266 175.973 176.117 0.204 0.000 1.010 229 I CA -0.834 60.640 61.300 0.291 0.000 1.098 229 I CB 2.305 40.520 38.000 0.358 0.000 1.266 229 I HN 0.809 nan 8.210 nan 0.000 0.434 230 T N 2.165 116.865 114.554 0.242 0.000 2.916 230 T HA 0.617 4.977 4.350 0.016 0.000 0.292 230 T C -0.173 174.627 174.700 0.168 0.000 1.055 230 T CA -0.936 61.266 62.100 0.169 0.000 1.009 230 T CB 2.287 71.251 68.868 0.159 0.000 1.118 230 T HN 0.638 nan 8.240 nan 0.000 0.497 231 R N 0.899 121.468 120.500 0.115 0.000 2.718 231 R HA 0.290 4.640 4.340 0.016 0.000 0.307 231 R C -0.786 175.551 176.300 0.062 0.000 1.244 231 R CA -0.479 55.678 56.100 0.095 0.000 1.348 231 R CB 0.569 30.919 30.300 0.084 0.000 1.304 231 R HN 0.636 nan 8.270 nan 0.000 0.663 232 E N 0.699 120.936 120.200 0.063 0.000 2.371 232 E HA 0.075 4.435 4.350 0.016 0.000 0.257 232 E C 0.074 176.696 176.600 0.037 0.000 1.134 232 E CA -0.301 56.122 56.400 0.039 0.000 0.919 232 E CB 0.410 30.129 29.700 0.032 0.000 1.025 232 E HN 0.107 nan 8.360 nan 0.000 0.438 233 D N 0.616 121.030 120.400 0.023 0.000 2.811 233 D HA -0.212 4.437 4.640 0.016 0.000 0.231 233 D C 0.685 177.000 176.300 0.024 0.000 1.157 233 D CA 1.323 55.335 54.000 0.021 0.000 0.716 233 D CB -1.418 39.395 40.800 0.023 0.000 1.077 233 D HN 0.883 nan 8.370 nan 0.000 0.428 234 G N -1.070 107.742 108.800 0.019 0.000 2.155 234 G HA2 -0.353 3.617 3.960 0.016 0.000 0.257 234 G HA3 -0.353 3.617 3.960 0.016 0.000 0.257 234 G C 0.351 175.269 174.900 0.031 0.000 0.983 234 G CA 1.013 46.122 45.100 0.016 0.000 0.676 234 G HN 0.402 nan 8.290 nan 0.000 0.528 235 K N -0.925 119.504 120.400 0.048 0.000 2.378 235 K HA 0.796 5.126 4.320 0.016 0.000 0.244 235 K C -0.345 176.308 176.600 0.088 0.000 1.039 235 K CA -0.861 55.468 56.287 0.069 0.000 0.863 235 K CB 2.207 34.759 32.500 0.086 0.000 1.326 235 K HN 0.216 nan 8.250 nan 0.000 0.460 236 V N 1.156 121.131 119.914 0.103 0.000 2.409 236 V HA 0.249 4.378 4.120 0.016 0.000 0.291 236 V C -0.970 175.210 176.094 0.143 0.000 1.020 236 V CA -0.782 61.593 62.300 0.124 0.000 0.848 236 V CB 1.170 33.056 31.823 0.105 0.000 0.990 236 V HN 0.671 nan 8.190 nan 0.000 0.430 237 H N 4.345 123.472 119.070 0.095 0.000 2.539 237 H HA 0.680 5.246 4.556 0.016 0.000 0.332 237 H C -0.826 174.549 175.328 0.079 0.000 1.031 237 H CA -0.365 55.717 56.048 0.057 0.000 1.206 237 H CB 1.310 31.095 29.762 0.037 0.000 1.446 237 H HN 0.607 nan 8.280 nan 0.000 0.496 238 I N 5.390 125.847 120.570 -0.190 0.000 2.378 238 I HA 0.196 4.376 4.170 0.016 0.000 0.291 238 I C -0.374 175.665 176.117 -0.130 0.000 0.992 238 I CA -0.576 60.731 61.300 0.012 0.000 1.154 238 I CB 0.967 39.052 38.000 0.142 0.000 1.315 238 I HN 0.587 nan 8.210 nan 0.000 0.448 239 H N 4.540 123.648 119.070 0.063 0.000 2.511 239 H HA 0.416 4.982 4.556 0.016 0.000 0.328 239 H C -0.155 175.056 175.328 -0.194 0.000 1.044 239 H CA -0.392 55.656 56.048 -0.000 0.000 1.212 239 H CB 1.932 31.735 29.762 0.069 0.000 1.428 239 H HN 0.590 nan 8.280 nan 0.000 0.483 240 T N -1.291 113.066 114.554 -0.329 0.000 2.910 240 T HA 0.114 4.474 4.350 0.016 0.000 0.287 240 T C 1.458 175.953 174.700 -0.342 0.000 1.050 240 T CA -0.381 61.416 62.100 -0.505 0.000 1.011 240 T CB 1.435 69.643 68.868 -1.101 0.000 1.195 240 T HN 0.516 nan 8.240 nan 0.000 0.540 241 T N -1.738 112.644 114.554 -0.287 0.000 3.007 241 T HA -0.004 4.355 4.350 0.016 0.000 0.270 241 T C 0.710 175.324 174.700 -0.143 0.000 1.107 241 T CA 1.126 63.128 62.100 -0.164 0.000 1.118 241 T CB -0.354 68.440 68.868 -0.123 0.000 0.889 241 T HN 0.622 nan 8.240 nan 0.000 0.506 242 D N -0.120 120.131 120.400 -0.248 0.000 2.449 242 D HA 0.216 4.865 4.640 0.016 0.000 0.210 242 D C 0.413 176.759 176.300 0.078 0.000 1.094 242 D CA 0.022 53.973 54.000 -0.082 0.000 0.846 242 D CB 0.595 41.389 40.800 -0.010 0.000 1.003 242 D HN 0.720 nan 8.370 nan 0.000 0.504 243 W N 1.059 122.370 121.300 0.019 0.000 2.986 243 W HA 0.346 5.016 4.660 0.016 0.000 0.345 243 W C -2.164 174.353 176.519 -0.003 0.000 1.191 243 W CA -0.953 56.397 57.345 0.009 0.000 1.170 243 W CB 0.089 29.542 29.460 -0.012 0.000 1.438 243 W HN -0.172 nan 8.180 nan 0.000 0.567 244 D N 0.486 121.155 120.400 0.450 0.000 2.936 244 D HA 0.680 5.329 4.640 0.016 0.000 0.238 244 D C -0.992 175.362 176.300 0.091 0.000 1.248 244 D CA -0.584 53.561 54.000 0.242 0.000 0.903 244 D CB 2.368 43.193 40.800 0.040 0.000 1.544 244 D HN 0.425 nan 8.370 nan 0.000 0.543 245 R N 0.672 121.061 120.500 -0.185 0.000 2.836 245 R HA 0.553 4.902 4.340 0.016 0.000 0.269 245 R C -1.061 174.876 176.300 -0.605 0.000 1.010 245 R CA -1.129 54.781 56.100 -0.318 0.000 0.930 245 R CB 2.351 32.502 30.300 -0.248 0.000 1.218 245 R HN 0.638 nan 8.270 nan 0.000 0.473 246 E N 0.917 120.947 120.200 -0.283 0.000 2.204 246 E HA 0.442 4.802 4.350 0.016 0.000 0.276 246 E C -1.085 175.487 176.600 -0.047 0.000 0.974 246 E CA -0.410 55.931 56.400 -0.099 0.000 0.815 246 E CB 1.489 31.246 29.700 0.096 0.000 1.119 246 E HN 0.476 nan 8.360 nan 0.000 0.393 247 S N 2.551 118.254 115.700 0.005 0.000 2.709 247 S HA 0.251 4.731 4.470 0.016 0.000 0.302 247 S C -0.389 174.249 174.600 0.062 0.000 1.127 247 S CA -0.826 57.394 58.200 0.032 0.000 0.905 247 S CB 1.441 64.670 63.200 0.049 0.000 1.151 247 S HN 0.626 nan 8.310 nan 0.000 0.510 248 D N 0.157 120.603 120.400 0.077 0.000 2.338 248 D HA 0.197 4.847 4.640 0.016 0.000 0.208 248 D C 0.002 176.362 176.300 0.100 0.000 0.997 248 D CA 0.931 54.982 54.000 0.086 0.000 0.880 248 D CB 0.477 41.334 40.800 0.096 0.000 0.980 248 D HN 0.169 nan 8.370 nan 0.000 0.509 249 V N 1.279 121.272 119.914 0.132 0.000 2.888 249 V HA 0.345 4.475 4.120 0.016 0.000 0.309 249 V C -1.200 174.996 176.094 0.171 0.000 1.114 249 V CA -0.974 61.433 62.300 0.178 0.000 0.940 249 V CB 3.053 35.041 31.823 0.275 0.000 1.021 249 V HN -0.109 nan 8.190 nan 0.000 0.426 250 L N 4.835 126.152 121.223 0.156 0.000 2.349 250 L HA 0.772 5.122 4.340 0.016 0.000 0.278 250 L C -0.845 176.098 176.870 0.121 0.000 0.996 250 L CA -0.149 54.754 54.840 0.106 0.000 0.825 250 L CB 1.805 43.888 42.059 0.039 0.000 1.243 250 L HN 0.459 nan 8.230 nan 0.000 0.412 251 V N 6.682 126.665 119.914 0.114 0.000 2.378 251 V HA 0.416 4.546 4.120 0.016 0.000 0.288 251 V C -0.070 176.042 176.094 0.030 0.000 1.016 251 V CA -0.522 61.840 62.300 0.102 0.000 0.840 251 V CB 1.477 33.355 31.823 0.093 0.000 0.994 251 V HN 0.575 nan 8.190 nan 0.000 0.431 252 L N 5.078 126.283 121.223 -0.031 0.000 2.257 252 L HA 0.421 4.771 4.340 0.016 0.000 0.290 252 L C 1.098 177.979 176.870 0.018 0.000 1.044 252 L CA -0.090 54.711 54.840 -0.066 0.000 0.810 252 L CB 1.613 43.531 42.059 -0.236 0.000 1.193 252 L HN 0.827 nan 8.230 nan 0.000 0.425 253 T N -0.719 113.854 114.554 0.032 0.000 3.182 253 T HA 0.243 4.603 4.350 0.016 0.000 0.277 253 T C 0.184 174.903 174.700 0.033 0.000 1.013 253 T CA -0.343 61.785 62.100 0.046 0.000 0.900 253 T CB -0.061 68.838 68.868 0.052 0.000 1.098 253 T HN 0.260 nan 8.240 nan 0.000 0.543 254 V N -1.787 118.143 119.914 0.026 0.000 2.966 254 V HA 0.735 4.865 4.120 0.016 0.000 0.317 254 V C -2.896 173.202 176.094 0.008 0.000 1.070 254 V CA -3.213 59.106 62.300 0.032 0.000 1.008 254 V CB 0.696 32.572 31.823 0.089 0.000 1.070 254 V HN -0.083 nan 8.190 nan 0.000 0.457 255 P HA 0.225 nan 4.420 nan 0.000 0.263 255 P C 0.666 177.952 177.300 -0.024 0.000 1.195 255 P CA 0.203 63.266 63.100 -0.062 0.000 0.762 255 P CB 0.392 31.887 31.700 -0.341 0.000 0.799 256 L N 2.744 123.906 121.223 -0.103 0.000 2.179 256 L HA -0.097 4.252 4.340 0.016 0.000 0.208 256 L C 2.334 179.212 176.870 0.012 0.000 1.096 256 L CA 0.925 55.615 54.840 -0.251 0.000 0.779 256 L CB -0.683 40.777 42.059 -0.999 0.000 0.922 256 L HN 0.453 nan 8.230 nan 0.000 0.443 257 E N 1.511 121.755 120.200 0.072 0.000 2.150 257 E HA -0.241 4.119 4.350 0.016 0.000 0.193 257 E C 1.657 178.327 176.600 0.117 0.000 0.985 257 E CA 1.286 57.787 56.400 0.167 0.000 0.814 257 E CB -0.159 29.631 29.700 0.150 0.000 0.752 257 E HN 0.474 nan 8.360 nan 0.000 0.466 258 K N -0.162 120.284 120.400 0.077 0.000 2.167 258 K HA -0.010 4.320 4.320 0.016 0.000 0.203 258 K C 2.034 178.705 176.600 0.119 0.000 1.052 258 K CA 0.906 57.250 56.287 0.094 0.000 0.956 258 K CB -0.362 32.167 32.500 0.048 0.000 0.735 258 K HN 0.061 nan 8.250 nan 0.000 0.451 259 F N 2.484 122.372 119.950 -0.103 0.000 2.154 259 F HA -0.213 4.323 4.527 0.014 0.000 0.301 259 F C 1.574 177.085 175.800 -0.482 0.000 1.087 259 F CA 1.292 58.973 58.000 -0.531 0.000 1.274 259 F CB -0.294 38.565 39.000 -0.234 0.000 1.009 259 F HN -0.101 nan 8.300 nan 0.000 0.485 260 L N -0.002 121.076 121.223 -0.242 0.000 2.089 260 L HA -0.283 4.067 4.340 0.016 0.000 0.213 260 L C 1.863 178.561 176.870 -0.287 0.000 1.079 260 L CA 1.677 56.375 54.840 -0.236 0.000 0.758 260 L CB -0.895 41.166 42.059 0.004 0.000 0.891 260 L HN 0.118 nan 8.230 nan 0.000 0.433 261 D N -1.124 119.160 120.400 -0.193 0.000 2.317 261 D HA -0.109 4.541 4.640 0.016 0.000 0.211 261 D C 1.090 177.381 176.300 -0.015 0.000 0.966 261 D CA 0.890 54.853 54.000 -0.061 0.000 0.876 261 D CB 0.147 40.977 40.800 0.050 0.000 0.927 261 D HN 0.626 nan 8.370 nan 0.000 0.519 262 Y N -0.845 119.359 120.300 -0.161 0.000 2.706 262 Y HA 0.448 5.008 4.550 0.018 0.000 0.255 262 Y C 0.083 175.860 175.900 -0.204 0.000 1.163 262 Y CA -0.931 57.089 58.100 -0.135 0.000 1.174 262 Y CB -0.121 38.301 38.460 -0.063 0.000 1.200 262 Y HN -0.196 nan 8.280 nan 0.000 0.544 263 S N -0.674 114.725 115.700 -0.502 0.000 2.632 263 S HA 0.308 4.787 4.470 0.016 0.000 0.289 263 S C -0.660 173.765 174.600 -0.292 0.000 1.115 263 S CA -0.693 57.188 58.200 -0.532 0.000 0.889 263 S CB 1.453 63.837 63.200 -1.360 0.000 1.116 263 S HN 0.296 nan 8.310 nan 0.000 0.486 264 D N 0.949 121.255 120.400 -0.156 0.000 2.934 264 D HA 0.329 4.979 4.640 0.016 0.000 0.237 264 D C 0.529 176.782 176.300 -0.079 0.000 1.158 264 D CA -0.361 53.590 54.000 -0.083 0.000 0.971 264 D CB -0.650 40.140 40.800 -0.017 0.000 1.123 264 D HN 0.772 nan 8.370 nan 0.000 0.467 265 A N 1.995 124.730 122.820 -0.141 0.000 2.524 265 A HA 0.261 4.591 4.320 0.016 0.000 0.250 265 A C 0.539 178.093 177.584 -0.051 0.000 1.078 265 A CA -0.417 51.572 52.037 -0.080 0.000 0.761 265 A CB 0.101 19.034 19.000 -0.111 0.000 1.012 265 A HN 0.573 nan 8.150 nan 0.000 0.500 266 D N 1.753 122.134 120.400 -0.031 0.000 2.414 266 D HA 0.114 4.764 4.640 0.016 0.000 0.259 266 D C 0.234 176.485 176.300 -0.080 0.000 1.269 266 D CA -0.220 53.750 54.000 -0.050 0.000 1.028 266 D CB 0.316 41.091 40.800 -0.042 0.000 1.093 266 D HN 0.369 nan 8.370 nan 0.000 0.545 267 D N -0.818 119.539 120.400 -0.072 0.000 2.117 267 D HA -0.123 4.526 4.640 0.016 0.000 0.197 267 D C 1.357 177.605 176.300 -0.086 0.000 0.987 267 D CA 1.061 55.020 54.000 -0.069 0.000 0.829 267 D CB -0.241 40.529 40.800 -0.049 0.000 0.961 267 D HN 0.399 nan 8.370 nan 0.000 0.460 268 D N 0.830 121.164 120.400 -0.110 0.000 2.097 268 D HA -0.122 4.528 4.640 0.016 0.000 0.195 268 D C 1.981 178.104 176.300 -0.296 0.000 0.989 268 D CA 0.788 54.708 54.000 -0.134 0.000 0.827 268 D CB -0.253 40.409 40.800 -0.229 0.000 0.966 268 D HN 0.371 nan 8.370 nan 0.000 0.456 269 E N 0.518 120.451 120.200 -0.446 0.000 2.038 269 E HA -0.171 4.189 4.350 0.016 0.000 0.195 269 E C 2.286 178.534 176.600 -0.587 0.000 1.000 269 E CA 0.844 56.718 56.400 -0.875 0.000 0.803 269 E CB -0.005 29.464 29.700 -0.386 0.000 0.750 269 E HN 0.225 nan 8.360 nan 0.000 0.448 270 R N 0.593 120.956 120.500 -0.229 0.000 2.091 270 R HA -0.175 4.174 4.340 0.016 0.000 0.238 270 R C 2.445 178.698 176.300 -0.078 0.000 1.136 270 R CA 1.417 57.460 56.100 -0.095 0.000 0.959 270 R CB -0.285 29.975 30.300 -0.068 0.000 0.856 270 R HN 0.293 nan 8.270 nan 0.000 0.437 271 E N -0.071 120.067 120.200 -0.103 0.000 2.047 271 E HA -0.196 4.164 4.350 0.016 0.000 0.191 271 E C 1.551 178.037 176.600 -0.190 0.000 0.987 271 E CA 1.255 57.575 56.400 -0.133 0.000 0.799 271 E CB -0.010 29.611 29.700 -0.131 0.000 0.752 271 E HN 0.331 nan 8.360 nan 0.000 0.449 272 Y N -0.854 119.332 120.300 -0.190 0.000 2.231 272 Y HA -0.081 4.471 4.550 0.002 0.000 0.294 272 Y C 2.046 178.165 175.900 0.365 0.000 1.120 272 Y CA 0.842 58.898 58.100 -0.073 0.000 1.141 272 Y CB -0.163 37.964 38.460 -0.556 0.000 1.022 272 Y HN 0.112 nan 8.280 nan 0.000 0.523 273 F N -0.746 119.352 119.950 0.246 0.000 2.365 273 F HA -0.142 4.397 4.527 0.019 0.000 0.300 273 F C 2.394 178.294 175.800 0.166 0.000 1.090 273 F CA 0.712 58.863 58.000 0.252 0.000 1.408 273 F CB -1.486 37.612 39.000 0.164 0.000 1.060 273 F HN -0.098 nan 8.300 nan 0.000 0.534 274 S N -0.251 115.607 115.700 0.263 0.000 2.442 274 S HA -0.144 4.336 4.470 0.016 0.000 0.236 274 S C 1.809 176.471 174.600 0.103 0.000 1.007 274 S CA 0.874 59.157 58.200 0.138 0.000 0.965 274 S CB -0.239 62.994 63.200 0.055 0.000 0.773 274 S HN 0.416 nan 8.310 nan 0.000 0.504 275 K N 0.560 121.043 120.400 0.138 0.000 2.418 275 K HA 0.193 4.523 4.320 0.016 0.000 0.195 275 K C 0.110 176.674 176.600 -0.060 0.000 1.035 275 K CA 0.174 56.488 56.287 0.045 0.000 1.003 275 K CB 0.046 32.598 32.500 0.087 0.000 0.793 275 K HN 0.342 nan 8.250 nan 0.000 0.494 276 I N 3.398 123.960 120.570 -0.013 0.000 2.668 276 I HA -0.018 4.162 4.170 0.016 0.000 0.285 276 I C 0.464 176.492 176.117 -0.147 0.000 1.168 276 I CA 0.011 61.217 61.300 -0.155 0.000 1.424 276 I CB 0.131 38.106 38.000 -0.042 0.000 1.377 276 I HN 0.086 nan 8.210 nan 0.000 0.560 277 I N 4.654 125.008 120.570 -0.359 0.000 2.863 277 I HA 0.648 4.828 4.170 0.016 0.000 0.311 277 I C -0.351 175.463 176.117 -0.504 0.000 1.026 277 I CA -0.589 60.479 61.300 -0.388 0.000 1.077 277 I CB 2.077 39.795 38.000 -0.470 0.000 1.262 277 I HN 0.596 nan 8.210 nan 0.000 0.461 278 H N 0.798 119.638 119.070 -0.383 0.000 2.966 278 H HA 0.523 5.088 4.556 0.015 0.000 0.330 278 H C -1.639 173.622 175.328 -0.112 0.000 1.292 278 H CA -1.014 54.826 56.048 -0.346 0.000 1.127 278 H CB 1.399 30.855 29.762 -0.510 0.000 1.863 278 H HN 0.590 nan 8.280 nan 0.000 0.543 279 Q N 0.857 120.679 119.800 0.037 0.000 2.266 279 Q HA 0.294 4.644 4.340 0.016 0.000 0.261 279 Q C -0.678 175.471 176.000 0.249 0.000 0.985 279 Q CA -0.730 55.156 55.803 0.137 0.000 0.873 279 Q CB 2.431 31.333 28.738 0.273 0.000 1.306 279 Q HN 0.590 nan 8.270 nan 0.000 0.447 280 Q N 1.769 121.688 119.800 0.197 0.000 2.509 280 Q HA 0.231 4.580 4.340 0.016 0.000 0.230 280 Q C -1.265 174.890 176.000 0.258 0.000 1.089 280 Q CA -0.314 55.631 55.803 0.236 0.000 0.901 280 Q CB 0.644 29.480 28.738 0.163 0.000 1.208 280 Q HN 0.344 nan 8.270 nan 0.000 0.529 281 Y N 2.866 123.224 120.300 0.097 0.000 2.353 281 Y HA 0.416 4.976 4.550 0.017 0.000 0.340 281 Y C -0.855 175.084 175.900 0.065 0.000 0.972 281 Y CA -1.249 56.839 58.100 -0.021 0.000 1.157 281 Y CB 0.904 39.134 38.460 -0.383 0.000 1.157 281 Y HN 0.512 nan 8.280 nan 0.000 0.495 282 M N 6.641 126.218 119.600 -0.039 0.000 2.227 282 M HA 0.609 5.098 4.480 0.016 0.000 0.335 282 M C -1.797 174.329 176.300 -0.290 0.000 1.053 282 M CA -0.731 54.487 55.300 -0.137 0.000 0.973 282 M CB 0.855 33.413 32.600 -0.071 0.000 1.623 282 M HN 0.401 nan 8.290 nan 0.000 0.434 283 V N 4.123 123.863 119.914 -0.289 0.000 2.495 283 V HA 0.446 4.576 4.120 0.016 0.000 0.298 283 V C -1.222 174.709 176.094 -0.272 0.000 1.031 283 V CA -0.626 61.445 62.300 -0.382 0.000 0.871 283 V CB 2.113 33.801 31.823 -0.225 0.000 0.988 283 V HN 0.808 nan 8.190 nan 0.000 0.432 284 D N 3.138 123.359 120.400 -0.298 0.000 2.502 284 D HA 0.651 5.301 4.640 0.016 0.000 0.249 284 D C -0.211 175.975 176.300 -0.191 0.000 1.092 284 D CA -0.122 53.760 54.000 -0.198 0.000 0.839 284 D CB 1.829 42.532 40.800 -0.161 0.000 1.264 284 D HN 0.794 nan 8.370 nan 0.000 0.511 285 A N 2.148 124.877 122.820 -0.152 0.000 2.279 285 A HA 0.511 4.840 4.320 0.016 0.000 0.306 285 A C -0.423 177.012 177.584 -0.249 0.000 1.300 285 A CA -0.458 51.455 52.037 -0.208 0.000 0.925 285 A CB -0.004 18.854 19.000 -0.237 0.000 1.152 285 A HN 0.714 nan 8.150 nan 0.000 0.544 286 C N 2.627 121.796 119.300 -0.218 0.000 2.561 286 C HA 0.646 5.116 4.460 0.016 0.000 0.319 286 C C 0.082 174.980 174.990 -0.154 0.000 1.198 286 C CA -0.686 58.231 59.018 -0.168 0.000 1.665 286 C CB 0.850 28.525 27.740 -0.110 0.000 2.258 286 C HN 0.788 nan 8.230 nan 0.000 0.493 287 L N 3.253 124.402 121.223 -0.124 0.000 2.295 287 L HA 0.793 5.142 4.340 0.016 0.000 0.285 287 L C -0.087 176.794 176.870 0.019 0.000 1.035 287 L CA -0.249 54.565 54.840 -0.044 0.000 0.806 287 L CB 1.213 43.232 42.059 -0.067 0.000 1.214 287 L HN 0.639 nan 8.230 nan 0.000 0.426 288 V N 0.114 120.092 119.914 0.107 0.000 2.962 288 V HA 0.589 4.718 4.120 0.016 0.000 0.313 288 V C -0.545 175.655 176.094 0.177 0.000 1.099 288 V CA -1.072 61.296 62.300 0.114 0.000 0.971 288 V CB 1.999 33.876 31.823 0.089 0.000 1.028 288 V HN 0.655 nan 8.190 nan 0.000 0.430 289 K N 0.649 121.131 120.400 0.136 0.000 2.090 289 K HA 0.498 4.828 4.320 0.016 0.000 0.249 289 K C -0.289 176.419 176.600 0.180 0.000 0.995 289 K CA -0.403 55.973 56.287 0.149 0.000 0.914 289 K CB 0.634 33.193 32.500 0.097 0.000 1.057 289 K HN 0.928 nan 8.250 nan 0.000 0.462 290 E N 0.549 120.856 120.200 0.178 0.000 2.222 290 E HA -0.278 4.082 4.350 0.016 0.000 0.189 290 E C -1.021 175.769 176.600 0.317 0.000 1.415 290 E CA 0.292 56.816 56.400 0.207 0.000 0.689 290 E CB -1.514 28.276 29.700 0.149 0.000 1.107 290 E HN 0.375 nan 8.360 nan 0.000 0.350 291 Y N 1.403 121.768 120.300 0.107 0.000 2.810 291 Y HA 0.014 4.574 4.550 0.016 0.000 0.332 291 Y C -1.542 174.355 175.900 -0.005 0.000 1.243 291 Y CA -1.367 56.769 58.100 0.059 0.000 1.537 291 Y CB 0.543 39.032 38.460 0.048 0.000 1.265 291 Y HN 0.131 nan 8.280 nan 0.000 0.572 292 P HA -0.004 nan 4.420 nan 0.000 0.270 292 P C 0.156 177.095 177.300 -0.600 0.000 1.223 292 P CA 0.151 62.822 63.100 -0.715 0.000 0.785 292 P CB 0.684 31.853 31.700 -0.885 0.000 0.923 293 T N -1.492 112.765 114.554 -0.494 0.000 3.069 293 T HA 0.444 4.803 4.350 0.016 0.000 0.252 293 T C 0.591 174.877 174.700 -0.691 0.000 1.053 293 T CA -0.123 61.725 62.100 -0.419 0.000 0.964 293 T CB -0.341 68.461 68.868 -0.111 0.000 1.005 293 T HN 0.460 nan 8.240 nan 0.000 0.532 294 I N -0.092 119.905 120.570 -0.955 0.000 2.793 294 I HA 0.332 4.512 4.170 0.016 0.000 0.295 294 I C -1.343 174.579 176.117 -0.325 0.000 1.610 294 I CA -0.669 60.355 61.300 -0.461 0.000 0.986 294 I CB 1.908 39.785 38.000 -0.204 0.000 1.402 294 I HN -0.032 nan 8.210 nan 0.000 0.500 295 S N 2.442 118.068 115.700 -0.124 0.000 2.579 295 S HA 0.574 5.053 4.470 0.016 0.000 0.275 295 S C -0.028 174.310 174.600 -0.436 0.000 1.345 295 S CA 0.000 58.080 58.200 -0.201 0.000 1.031 295 S CB 1.127 64.308 63.200 -0.033 0.000 0.892 295 S HN 0.742 nan 8.310 nan 0.000 0.529 296 G N 1.110 109.312 108.800 -0.998 0.000 2.530 296 G HA2 0.599 4.569 3.960 0.016 0.000 0.316 296 G HA3 0.599 4.569 3.960 0.016 0.000 0.316 296 G C -1.606 172.835 174.900 -0.765 0.000 1.298 296 G CA -0.486 44.073 45.100 -0.902 0.000 0.948 296 G HN 0.606 nan 8.290 nan 0.000 0.486 297 Y N 0.900 120.858 120.300 -0.571 0.000 2.387 297 Y HA 0.472 5.032 4.550 0.016 0.000 0.336 297 Y C 0.157 175.957 175.900 -0.166 0.000 1.067 297 Y CA -0.769 57.123 58.100 -0.347 0.000 1.114 297 Y CB 2.900 41.101 38.460 -0.431 0.000 1.208 297 Y HN 0.293 nan 8.280 nan 0.000 0.458 298 V N 5.078 125.064 119.914 0.121 0.000 2.313 298 V HA 0.167 4.296 4.120 0.016 0.000 0.262 298 V C -2.210 174.039 176.094 0.257 0.000 1.011 298 V CA -1.513 60.889 62.300 0.169 0.000 0.858 298 V CB 0.837 32.722 31.823 0.104 0.000 1.104 298 V HN 0.661 nan 8.190 nan 0.000 0.456 299 P HA -0.166 nan 4.420 nan 0.000 0.217 299 P C 1.191 178.629 177.300 0.230 0.000 1.151 299 P CA 1.433 64.707 63.100 0.289 0.000 0.849 299 P CB 0.333 32.228 31.700 0.325 0.000 0.787 300 D N -1.138 119.397 120.400 0.225 0.000 2.133 300 D HA -0.148 4.502 4.640 0.016 0.000 0.195 300 D C 1.351 177.738 176.300 0.144 0.000 0.997 300 D CA 1.144 55.248 54.000 0.173 0.000 0.840 300 D CB -0.825 40.081 40.800 0.176 0.000 0.947 300 D HN 0.165 nan 8.370 nan 0.000 0.452 301 N N -0.436 118.369 118.700 0.175 0.000 2.398 301 N HA 0.078 4.827 4.740 0.016 0.000 0.188 301 N C 1.350 176.985 175.510 0.209 0.000 1.122 301 N CA 0.086 53.244 53.050 0.182 0.000 0.866 301 N CB 0.013 38.651 38.487 0.250 0.000 0.970 301 N HN 0.299 nan 8.380 nan 0.000 0.462 302 M N -0.219 119.501 119.600 0.200 0.000 2.556 302 M HA 0.082 4.572 4.480 0.016 0.000 0.245 302 M C 0.168 176.617 176.300 0.248 0.000 1.128 302 M CA 0.293 55.714 55.300 0.201 0.000 1.069 302 M CB 0.332 33.025 32.600 0.154 0.000 1.469 302 M HN -0.111 nan 8.290 nan 0.000 0.494 303 R N 0.896 121.501 120.500 0.174 0.000 2.543 303 R HA 0.067 4.417 4.340 0.016 0.000 0.277 303 R C -1.715 174.555 176.300 -0.049 0.000 1.074 303 R CA -1.416 54.745 56.100 0.101 0.000 1.076 303 R CB -0.179 30.154 30.300 0.054 0.000 0.993 303 R HN -0.115 nan 8.270 nan 0.000 0.459 304 P HA -0.167 nan 4.420 nan 0.000 0.218 304 P C 0.229 176.963 177.300 -0.944 0.000 1.148 304 P CA 1.246 63.798 63.100 -0.913 0.000 0.822 304 P CB 0.263 31.265 31.700 -1.163 0.000 0.784 305 E N -0.923 118.964 120.200 -0.521 0.000 2.401 305 E HA -0.110 4.250 4.350 0.016 0.000 0.199 305 E C 1.236 177.780 176.600 -0.093 0.000 1.023 305 E CA 0.751 57.005 56.400 -0.243 0.000 0.859 305 E CB -0.389 29.292 29.700 -0.032 0.000 0.780 305 E HN 0.175 nan 8.360 nan 0.000 0.523 306 R N 0.417 120.885 120.500 -0.054 0.000 2.586 306 R HA 0.184 4.534 4.340 0.016 0.000 0.336 306 R C -0.134 176.280 176.300 0.191 0.000 1.060 306 R CA -0.584 55.597 56.100 0.135 0.000 1.079 306 R CB -0.293 30.064 30.300 0.095 0.000 1.317 306 R HN 0.136 nan 8.270 nan 0.000 0.568 307 L N 1.013 122.238 121.223 0.005 0.000 2.615 307 L HA 0.043 4.393 4.340 0.016 0.000 0.284 307 L C 1.216 178.124 176.870 0.063 0.000 1.237 307 L CA 1.912 56.766 54.840 0.023 0.000 0.905 307 L CB 0.237 42.249 42.059 -0.079 0.000 1.149 307 L HN 0.673 nan 8.230 nan 0.000 0.499 308 G N 2.147 111.000 108.800 0.088 0.000 2.213 308 G HA2 -0.234 3.735 3.960 0.016 0.000 0.236 308 G HA3 -0.234 3.735 3.960 0.016 0.000 0.236 308 G C 0.530 175.408 174.900 -0.036 0.000 0.991 308 G CA 0.168 45.276 45.100 0.013 0.000 0.629 308 G HN 0.817 nan 8.290 nan 0.000 0.517 309 H N 0.169 119.294 119.070 0.093 0.000 2.607 309 H HA 0.400 4.965 4.556 0.016 0.000 0.367 309 H C 0.686 176.111 175.328 0.162 0.000 1.181 309 H CA 0.256 56.371 56.048 0.111 0.000 1.402 309 H CB 1.321 31.157 29.762 0.124 0.000 1.474 309 H HN 0.075 nan 8.280 nan 0.000 0.596 310 V N 4.284 124.402 119.914 0.341 0.000 2.485 310 V HA -0.096 4.034 4.120 0.016 0.000 0.287 310 V C 1.408 177.738 176.094 0.392 0.000 1.022 310 V CA 0.666 63.178 62.300 0.353 0.000 1.067 310 V CB 0.237 32.311 31.823 0.419 0.000 0.967 310 V HN 0.730 nan 8.190 nan 0.000 0.479 311 M N 4.600 124.380 119.600 0.299 0.000 2.514 311 M HA 0.270 4.760 4.480 0.016 0.000 0.258 311 M C 0.103 176.463 176.300 0.101 0.000 1.159 311 M CA 0.715 56.151 55.300 0.228 0.000 1.116 311 M CB 0.994 33.721 32.600 0.212 0.000 1.333 311 M HN 0.493 nan 8.290 nan 0.000 0.487 312 V N 0.138 120.099 119.914 0.078 0.000 3.098 312 V HA 0.439 4.569 4.120 0.016 0.000 0.294 312 V C -2.244 173.910 176.094 0.100 0.000 1.351 312 V CA -0.880 61.286 62.300 -0.223 0.000 0.999 312 V CB 2.260 33.720 31.823 -0.606 0.000 1.104 312 V HN 0.353 nan 8.190 nan 0.000 0.438 313 Y N 4.297 124.595 120.300 -0.003 0.000 2.512 313 Y HA 0.807 5.367 4.550 0.016 0.000 0.348 313 Y C -1.464 174.517 175.900 0.136 0.000 0.990 313 Y CA -1.552 56.634 58.100 0.143 0.000 1.033 313 Y CB 1.520 40.045 38.460 0.108 0.000 1.259 313 Y HN 0.739 nan 8.280 nan 0.000 0.461 314 Y N 4.384 124.819 120.300 0.226 0.000 2.385 314 Y HA 0.306 4.866 4.550 0.016 0.000 0.341 314 Y C -0.682 175.288 175.900 0.116 0.000 0.965 314 Y CA -1.622 56.540 58.100 0.103 0.000 1.180 314 Y CB 0.262 38.814 38.460 0.153 0.000 1.139 314 Y HN 0.907 nan 8.280 nan 0.000 0.502 315 H N 7.725 126.807 119.070 0.020 0.000 2.820 315 H HA 0.234 4.799 4.556 0.016 0.000 0.278 315 H C 0.547 175.664 175.328 -0.352 0.000 1.142 315 H CA 0.100 56.034 56.048 -0.191 0.000 1.346 315 H CB 0.679 30.365 29.762 -0.127 0.000 1.438 315 H HN 0.959 nan 8.280 nan 0.000 0.473 316 R N 3.876 123.862 120.500 -0.856 0.000 2.121 316 R HA 0.035 4.385 4.340 0.016 0.000 0.206 316 R C -0.297 175.513 176.300 -0.816 0.000 1.094 316 R CA 0.171 55.631 56.100 -1.067 0.000 1.055 316 R CB 0.518 29.933 30.300 -1.475 0.000 0.964 316 R HN 0.486 nan 8.270 nan 0.000 0.473 317 W N 0.547 121.679 121.300 -0.280 0.000 2.347 317 W HA 0.476 5.146 4.660 0.016 0.000 0.321 317 W C 0.497 176.941 176.519 -0.126 0.000 0.971 317 W CA -0.856 56.411 57.345 -0.130 0.000 1.508 317 W CB 1.682 31.125 29.460 -0.028 0.000 1.299 317 W HN 0.196 nan 8.180 nan 0.000 0.399 318 A N 1.483 124.334 122.820 0.051 0.000 1.969 318 A HA -0.219 4.111 4.320 0.016 0.000 0.218 318 A C 1.937 179.664 177.584 0.237 0.000 1.169 318 A CA 2.015 54.118 52.037 0.109 0.000 0.635 318 A CB -0.258 18.849 19.000 0.177 0.000 0.810 318 A HN 0.675 nan 8.150 nan 0.000 0.445 319 D N -0.935 119.563 120.400 0.164 0.000 2.289 319 D HA -0.072 4.577 4.640 0.016 0.000 0.207 319 D C -0.298 176.002 176.300 0.000 0.000 0.966 319 D CA 0.594 54.647 54.000 0.087 0.000 0.868 319 D CB -0.150 40.690 40.800 0.066 0.000 0.943 319 D HN 0.278 nan 8.370 nan 0.000 0.514 320 D N 1.187 121.568 120.400 -0.032 0.000 2.461 320 D HA 0.162 4.811 4.640 0.016 0.000 0.240 320 D C -1.834 174.131 176.300 -0.558 0.000 1.094 320 D CA -2.339 51.549 54.000 -0.186 0.000 0.868 320 D CB 2.058 42.800 40.800 -0.096 0.000 1.062 320 D HN -0.123 nan 8.370 nan 0.000 0.530 321 P HA -0.033 nan 4.420 nan 0.000 0.242 321 P C 0.132 176.837 177.300 -0.991 0.000 1.197 321 P CA 0.569 62.755 63.100 -1.523 0.000 0.765 321 P CB -0.005 31.210 31.700 -0.809 0.000 0.936 322 H N -1.855 117.003 119.070 -0.353 0.000 2.505 322 H HA 0.236 4.801 4.556 0.016 0.000 0.286 322 H C 1.005 176.353 175.328 0.034 0.000 1.072 322 H CA -0.572 55.421 56.048 -0.093 0.000 1.141 322 H CB 0.386 30.148 29.762 0.001 0.000 1.550 322 H HN 0.063 nan 8.280 nan 0.000 0.547 323 Q N 0.548 120.400 119.800 0.086 0.000 2.171 323 Q HA 0.208 4.558 4.340 0.016 0.000 0.217 323 Q C 0.249 176.365 176.000 0.194 0.000 0.995 323 Q CA -0.680 55.255 55.803 0.220 0.000 0.979 323 Q CB 1.662 30.575 28.738 0.291 0.000 1.152 323 Q HN 0.288 nan 8.270 nan 0.000 0.525 324 I N 2.234 122.864 120.570 0.101 0.000 2.471 324 I HA 0.113 4.292 4.170 0.016 0.000 0.286 324 I C 0.222 176.322 176.117 -0.027 0.000 1.079 324 I CA -0.098 61.124 61.300 -0.130 0.000 1.398 324 I CB 0.169 37.888 38.000 -0.468 0.000 1.403 324 I HN 0.323 nan 8.210 nan 0.000 0.530 325 I N 6.275 126.820 120.570 -0.043 0.000 2.330 325 I HA 0.189 4.369 4.170 0.016 0.000 0.289 325 I C 0.515 176.605 176.117 -0.045 0.000 1.001 325 I CA -0.420 60.861 61.300 -0.033 0.000 1.193 325 I CB 1.489 39.472 38.000 -0.028 0.000 1.345 325 I HN 0.518 nan 8.210 nan 0.000 0.461 326 T N 2.172 116.736 114.554 0.017 0.000 2.882 326 T HA 0.610 4.970 4.350 0.016 0.000 0.287 326 T C 0.328 174.967 174.700 -0.101 0.000 0.992 326 T CA -0.655 61.402 62.100 -0.072 0.000 1.076 326 T CB 1.495 70.342 68.868 -0.035 0.000 0.961 326 T HN 0.678 nan 8.240 nan 0.000 0.490 327 T N -0.001 114.358 114.554 -0.324 0.000 2.918 327 T HA 0.666 5.026 4.350 0.016 0.000 0.286 327 T C -1.365 172.961 174.700 -0.625 0.000 1.026 327 T CA -0.870 61.111 62.100 -0.199 0.000 1.031 327 T CB 0.896 69.745 68.868 -0.031 0.000 1.046 327 T HN 0.648 nan 8.240 nan 0.000 0.479 328 Y N 1.413 121.711 120.300 -0.004 0.000 2.386 328 Y HA 0.646 5.205 4.550 0.016 0.000 0.334 328 Y C -0.601 175.335 175.900 0.061 0.000 1.002 328 Y CA -1.318 56.727 58.100 -0.092 0.000 1.068 328 Y CB 1.922 40.326 38.460 -0.093 0.000 1.203 328 Y HN 0.911 nan 8.280 nan 0.000 0.443 329 L N 1.187 122.512 121.223 0.170 0.000 2.465 329 L HA 0.796 5.145 4.340 0.016 0.000 0.257 329 L C -2.057 174.978 176.870 0.274 0.000 0.988 329 L CA -1.056 53.914 54.840 0.216 0.000 0.827 329 L CB 1.774 43.906 42.059 0.122 0.000 1.397 329 L HN 0.524 nan 8.230 nan 0.000 0.410 330 L N 1.659 123.034 121.223 0.253 0.000 2.322 330 L HA 0.622 4.972 4.340 0.016 0.000 0.279 330 L C 0.880 177.855 176.870 0.174 0.000 1.036 330 L CA -0.443 54.539 54.840 0.236 0.000 0.807 330 L CB 1.900 44.096 42.059 0.228 0.000 1.226 330 L HN 0.753 nan 8.230 nan 0.000 0.433 331 R N 1.200 121.793 120.500 0.154 0.000 2.365 331 R HA 0.160 4.509 4.340 0.016 0.000 0.223 331 R C -0.280 176.089 176.300 0.115 0.000 0.899 331 R CA -0.061 56.105 56.100 0.111 0.000 1.059 331 R CB 0.238 30.592 30.300 0.090 0.000 1.086 331 R HN 0.679 nan 8.270 nan 0.000 0.522 332 N N 0.089 118.875 118.700 0.144 0.000 2.357 332 N HA 0.162 4.911 4.740 0.016 0.000 0.284 332 N C -1.525 174.119 175.510 0.223 0.000 1.236 332 N CA -0.505 52.631 53.050 0.143 0.000 0.774 332 N CB 2.183 40.714 38.487 0.072 0.000 1.534 332 N HN -0.078 nan 8.380 nan 0.000 0.478 333 H N 0.047 119.184 119.070 0.112 0.000 3.123 333 H HA 0.267 4.833 4.556 0.017 0.000 0.346 333 H C -2.405 173.013 175.328 0.151 0.000 1.138 333 H CA -0.805 55.327 56.048 0.139 0.000 1.273 333 H CB 2.537 32.342 29.762 0.072 0.000 1.926 333 H HN 0.293 nan 8.280 nan 0.000 0.524 334 P HA -0.093 nan 4.420 nan 0.000 0.217 334 P C 0.196 177.618 177.300 0.204 0.000 1.148 334 P CA 1.368 64.508 63.100 0.067 0.000 0.828 334 P CB 0.414 32.105 31.700 -0.016 0.000 0.783 335 D N -3.603 117.082 120.400 0.474 0.000 2.431 335 D HA 0.117 4.767 4.640 0.016 0.000 0.213 335 D C 0.064 176.336 176.300 -0.048 0.000 1.130 335 D CA 0.135 54.250 54.000 0.192 0.000 0.834 335 D CB 0.102 40.964 40.800 0.104 0.000 0.985 335 D HN 0.254 nan 8.370 nan 0.000 0.504 336 Y N 0.536 120.922 120.300 0.143 0.000 2.536 336 Y HA 0.548 5.108 4.550 0.016 0.000 0.347 336 Y C 0.349 176.284 175.900 0.057 0.000 1.000 336 Y CA -1.681 56.442 58.100 0.040 0.000 1.051 336 Y CB 1.391 39.822 38.460 -0.049 0.000 1.259 336 Y HN -0.212 nan 8.280 nan 0.000 0.468 337 A N 2.029 124.954 122.820 0.175 0.000 2.524 337 A HA 0.123 4.453 4.320 0.016 0.000 0.250 337 A C -0.506 177.153 177.584 0.124 0.000 1.078 337 A CA -0.330 51.776 52.037 0.115 0.000 0.761 337 A CB -0.323 18.725 19.000 0.080 0.000 1.012 337 A HN 0.672 nan 8.150 nan 0.000 0.500 338 D N 1.816 122.276 120.400 0.099 0.000 2.362 338 D HA 0.273 4.922 4.640 0.016 0.000 0.242 338 D C 0.184 176.523 176.300 0.066 0.000 1.132 338 D CA 0.389 54.443 54.000 0.090 0.000 0.907 338 D CB 0.652 41.497 40.800 0.075 0.000 1.195 338 D HN 0.345 nan 8.370 nan 0.000 0.429 339 K N 0.574 121.010 120.400 0.059 0.000 2.138 339 K HA 0.315 4.644 4.320 0.016 0.000 0.263 339 K C 0.110 176.726 176.600 0.027 0.000 0.965 339 K CA -0.568 55.741 56.287 0.036 0.000 0.868 339 K CB 1.425 33.941 32.500 0.026 0.000 1.083 339 K HN 0.526 nan 8.250 nan 0.000 0.443 340 T N -1.331 113.231 114.554 0.013 0.000 2.899 340 T HA 0.023 4.383 4.350 0.016 0.000 0.295 340 T C 1.375 176.072 174.700 -0.004 0.000 1.033 340 T CA -0.300 61.805 62.100 0.007 0.000 1.084 340 T CB 1.222 70.091 68.868 0.001 0.000 0.979 340 T HN 0.585 nan 8.240 nan 0.000 0.532 341 Q N 0.257 120.053 119.800 -0.007 0.000 2.112 341 Q HA -0.214 4.136 4.340 0.016 0.000 0.206 341 Q C 2.240 178.221 176.000 -0.031 0.000 0.987 341 Q CA 2.103 57.893 55.803 -0.022 0.000 0.858 341 Q CB -0.125 28.597 28.738 -0.026 0.000 0.905 341 Q HN 0.917 nan 8.270 nan 0.000 0.420 342 E N 0.132 120.316 120.200 -0.027 0.000 2.047 342 E HA -0.252 4.108 4.350 0.016 0.000 0.191 342 E C 1.831 178.410 176.600 -0.036 0.000 0.987 342 E CA 1.550 57.931 56.400 -0.031 0.000 0.799 342 E CB -0.091 29.595 29.700 -0.023 0.000 0.752 342 E HN 0.637 nan 8.360 nan 0.000 0.449 343 E N -0.239 119.941 120.200 -0.033 0.000 2.152 343 E HA -0.144 4.216 4.350 0.016 0.000 0.192 343 E C 2.259 178.819 176.600 -0.065 0.000 0.983 343 E CA 1.215 57.589 56.400 -0.043 0.000 0.818 343 E CB -0.410 29.269 29.700 -0.035 0.000 0.758 343 E HN 0.234 nan 8.360 nan 0.000 0.467 344 C N 1.002 120.267 119.300 -0.058 0.000 2.466 344 C HA 0.036 4.506 4.460 0.016 0.000 0.278 344 C C 2.759 177.708 174.990 -0.069 0.000 1.288 344 C CA 0.786 59.763 59.018 -0.069 0.000 1.722 344 C CB -1.099 26.616 27.740 -0.041 0.000 2.017 344 C HN 0.490 nan 8.230 nan 0.000 0.488 345 R N 0.731 121.195 120.500 -0.061 0.000 2.091 345 R HA -0.223 4.126 4.340 0.016 0.000 0.238 345 R C 2.258 178.520 176.300 -0.064 0.000 1.136 345 R CA 1.925 57.987 56.100 -0.063 0.000 0.959 345 R CB -0.339 29.926 30.300 -0.059 0.000 0.856 345 R HN 0.437 nan 8.270 nan 0.000 0.437 346 Q N 0.314 120.077 119.800 -0.062 0.000 2.124 346 Q HA -0.096 4.254 4.340 0.016 0.000 0.202 346 Q C 1.947 177.904 176.000 -0.072 0.000 0.977 346 Q CA 1.835 57.602 55.803 -0.061 0.000 0.850 346 Q CB -0.081 28.626 28.738 -0.052 0.000 0.901 346 Q HN 0.382 nan 8.270 nan 0.000 0.429 347 M N -1.276 118.267 119.600 -0.095 0.000 2.159 347 M HA -0.159 4.330 4.480 0.016 0.000 0.263 347 M C 1.927 178.183 176.300 -0.073 0.000 1.063 347 M CA 0.975 56.207 55.300 -0.113 0.000 1.110 347 M CB -0.117 32.337 32.600 -0.243 0.000 1.374 347 M HN 0.077 nan 8.290 nan 0.000 0.411 348 V N 1.032 120.907 119.914 -0.065 0.000 2.255 348 V HA -0.298 3.832 4.120 0.016 0.000 0.247 348 V C 2.294 178.338 176.094 -0.083 0.000 1.051 348 V CA 1.837 64.103 62.300 -0.056 0.000 1.018 348 V CB -0.719 31.067 31.823 -0.061 0.000 0.641 348 V HN 0.468 nan 8.190 nan 0.000 0.445 349 L N -0.202 120.973 121.223 -0.080 0.000 1.989 349 L HA -0.196 4.154 4.340 0.016 0.000 0.211 349 L C 2.419 179.226 176.870 -0.105 0.000 1.071 349 L CA 1.837 56.627 54.840 -0.083 0.000 0.749 349 L CB -0.877 41.143 42.059 -0.065 0.000 0.890 349 L HN 0.358 nan 8.230 nan 0.000 0.431 350 D N -0.234 120.106 120.400 -0.100 0.000 2.149 350 D HA -0.150 4.500 4.640 0.016 0.000 0.201 350 D C 1.794 177.972 176.300 -0.202 0.000 0.972 350 D CA 1.080 55.015 54.000 -0.109 0.000 0.835 350 D CB -0.232 40.532 40.800 -0.060 0.000 0.966 350 D HN 0.293 nan 8.370 nan 0.000 0.476 351 D N 0.036 120.283 120.400 -0.256 0.000 2.117 351 D HA -0.066 4.583 4.640 0.016 0.000 0.198 351 D C 2.104 177.805 176.300 -0.998 0.000 0.982 351 D CA 0.543 54.181 54.000 -0.604 0.000 0.828 351 D CB -0.084 40.490 40.800 -0.376 0.000 0.967 351 D HN 0.087 nan 8.370 nan 0.000 0.464 352 M N 0.437 119.751 119.600 -0.478 0.000 2.175 352 M HA -0.076 4.414 4.480 0.016 0.000 0.264 352 M C 2.043 178.210 176.300 -0.222 0.000 1.063 352 M CA 0.961 56.089 55.300 -0.287 0.000 1.119 352 M CB -0.746 31.774 32.600 -0.132 0.000 1.377 352 M HN 0.125 nan 8.290 nan 0.000 0.415 353 E N -0.088 119.987 120.200 -0.208 0.000 2.051 353 E HA -0.162 4.197 4.350 0.016 0.000 0.192 353 E C 1.671 178.180 176.600 -0.152 0.000 0.991 353 E CA 1.820 58.134 56.400 -0.144 0.000 0.799 353 E CB 0.178 29.813 29.700 -0.108 0.000 0.748 353 E HN 0.399 nan 8.360 nan 0.000 0.449 354 T N 0.755 115.177 114.554 -0.221 0.000 2.737 354 T HA -0.169 4.191 4.350 0.016 0.000 0.269 354 T C 1.252 175.959 174.700 0.013 0.000 1.040 354 T CA 1.256 63.269 62.100 -0.145 0.000 1.142 354 T CB -0.311 68.430 68.868 -0.212 0.000 0.861 354 T HN 0.170 nan 8.240 nan 0.000 0.456 355 F N 0.873 120.801 119.950 -0.037 0.000 2.748 355 F HA 0.332 4.869 4.527 0.016 0.000 0.299 355 F C 2.056 177.638 175.800 -0.364 0.000 1.154 355 F CA -0.370 57.590 58.000 -0.066 0.000 1.446 355 F CB -1.252 37.790 39.000 0.071 0.000 1.112 355 F HN 0.316 nan 8.300 nan 0.000 0.584 356 G N 0.332 109.014 108.800 -0.196 0.000 2.160 356 G HA2 -0.269 3.701 3.960 0.016 0.000 0.244 356 G HA3 -0.269 3.701 3.960 0.016 0.000 0.244 356 G C -0.075 174.496 174.900 -0.549 0.000 1.022 356 G CA 0.066 44.959 45.100 -0.345 0.000 0.741 356 G HN 0.526 nan 8.290 nan 0.000 0.508 357 H N -0.290 118.778 119.070 -0.003 0.000 2.511 357 H HA 0.261 4.826 4.556 0.016 0.000 0.228 357 H C -2.628 172.661 175.328 -0.065 0.000 1.424 357 H CA -1.340 54.678 56.048 -0.050 0.000 1.321 357 H CB 1.075 30.744 29.762 -0.156 0.000 1.720 357 H HN 0.319 nan 8.280 nan 0.000 0.512 358 P HA -0.016 nan 4.420 nan 0.000 0.269 358 P C 0.600 177.901 177.300 0.002 0.000 1.209 358 P CA -0.203 62.890 63.100 -0.012 0.000 0.776 358 P CB 1.565 33.255 31.700 -0.016 0.000 0.876 359 V N 3.694 123.593 119.914 -0.025 0.000 2.508 359 V HA 0.029 4.159 4.120 0.016 0.000 0.281 359 V C 1.635 177.717 176.094 -0.019 0.000 1.041 359 V CA 0.477 62.761 62.300 -0.027 0.000 1.016 359 V CB 0.175 31.967 31.823 -0.051 0.000 0.984 359 V HN 0.582 nan 8.190 nan 0.000 0.478 360 E N 2.658 122.852 120.200 -0.009 0.000 2.276 360 E HA 0.123 4.482 4.350 0.016 0.000 0.193 360 E C 0.289 176.871 176.600 -0.030 0.000 0.983 360 E CA 0.303 56.697 56.400 -0.010 0.000 0.861 360 E CB 0.510 30.213 29.700 0.007 0.000 0.817 360 E HN 0.492 nan 8.360 nan 0.000 0.485 361 K N 0.493 120.864 120.400 -0.049 0.000 2.583 361 K HA 0.310 4.640 4.320 0.016 0.000 0.260 361 K C -2.012 174.529 176.600 -0.099 0.000 0.931 361 K CA -0.121 56.125 56.287 -0.070 0.000 0.849 361 K CB 1.208 33.663 32.500 -0.075 0.000 1.347 361 K HN -0.123 nan 8.250 nan 0.000 0.425 362 I N 6.902 127.414 120.570 -0.097 0.000 2.307 362 I HA 0.303 4.483 4.170 0.016 0.000 0.289 362 I C 1.313 177.356 176.117 -0.123 0.000 1.021 362 I CA -0.477 60.753 61.300 -0.117 0.000 1.224 362 I CB 1.042 38.983 38.000 -0.099 0.000 1.376 362 I HN 0.706 nan 8.210 nan 0.000 0.470 363 I N 1.901 122.368 120.570 -0.171 0.000 3.228 363 I HA 0.334 4.513 4.170 0.016 0.000 0.279 363 I C 0.567 176.628 176.117 -0.093 0.000 1.221 363 I CA 0.581 61.788 61.300 -0.155 0.000 1.458 363 I CB 0.360 38.201 38.000 -0.266 0.000 1.105 363 I HN 0.571 nan 8.210 nan 0.000 0.445 364 E N 1.172 121.317 120.200 -0.090 0.000 2.343 364 E HA 0.389 4.748 4.350 0.016 0.000 0.278 364 E C -1.399 175.161 176.600 -0.068 0.000 0.910 364 E CA -0.652 55.729 56.400 -0.032 0.000 0.757 364 E CB 2.182 31.933 29.700 0.085 0.000 1.218 364 E HN 0.319 nan 8.360 nan 0.000 0.435 365 E N 2.784 122.930 120.200 -0.090 0.000 2.314 365 E HA 0.334 4.694 4.350 0.016 0.000 0.272 365 E C -1.732 174.746 176.600 -0.203 0.000 0.884 365 E CA -0.613 55.706 56.400 -0.135 0.000 0.753 365 E CB 1.948 31.574 29.700 -0.123 0.000 1.213 365 E HN 0.302 nan 8.360 nan 0.000 0.432 366 Q N 1.864 121.490 119.800 -0.290 0.000 2.263 366 Q HA 0.317 4.667 4.340 0.016 0.000 0.262 366 Q C -1.778 173.916 176.000 -0.509 0.000 0.984 366 Q CA -0.430 55.059 55.803 -0.523 0.000 0.813 366 Q CB 2.144 30.337 28.738 -0.908 0.000 1.299 366 Q HN 0.439 nan 8.270 nan 0.000 0.428 367 T N 4.039 118.377 114.554 -0.360 0.000 2.728 367 T HA 0.380 4.740 4.350 0.016 0.000 0.296 367 T C -0.882 173.714 174.700 -0.173 0.000 0.940 367 T CA -0.082 61.910 62.100 -0.180 0.000 1.013 367 T CB 0.093 68.935 68.868 -0.043 0.000 0.912 367 T HN 0.398 nan 8.240 nan 0.000 0.484 368 W N 2.149 123.493 121.300 0.073 0.000 2.376 368 W HA 0.407 5.077 4.660 0.016 0.000 0.322 368 W C 0.177 176.846 176.519 0.249 0.000 1.160 368 W CA -1.239 56.199 57.345 0.155 0.000 1.218 368 W CB 0.499 30.067 29.460 0.180 0.000 1.205 368 W HN 0.607 nan 8.180 nan 0.000 0.559 369 Y N 4.279 124.814 120.300 0.392 0.000 2.605 369 Y HA 0.106 4.665 4.550 0.015 0.000 0.336 369 Y C -1.112 175.009 175.900 0.369 0.000 1.111 369 Y CA -0.234 58.017 58.100 0.250 0.000 1.422 369 Y CB -0.284 38.204 38.460 0.047 0.000 1.193 369 Y HN 0.369 nan 8.280 nan 0.000 0.526 370 Y N 7.139 127.321 120.300 -0.198 0.000 2.492 370 Y HA 0.351 4.912 4.550 0.017 0.000 0.346 370 Y C -0.841 174.987 175.900 -0.120 0.000 0.997 370 Y CA -2.012 56.042 58.100 -0.077 0.000 1.025 370 Y CB 0.670 39.187 38.460 0.094 0.000 1.263 370 Y HN 0.587 nan 8.280 nan 0.000 0.454 371 F N 6.433 125.948 119.950 -0.724 0.000 2.667 371 F HA -0.142 4.395 4.527 0.017 0.000 0.250 371 F C -2.580 173.078 175.800 -0.237 0.000 1.029 371 F CA -0.708 56.960 58.000 -0.552 0.000 0.944 371 F CB -0.976 37.759 39.000 -0.441 0.000 0.994 371 F HN 0.272 nan 8.300 nan 0.000 0.842 372 P HA 0.163 nan 4.420 nan 0.000 0.268 372 P C -0.280 176.700 177.300 -0.534 0.000 1.204 372 P CA 0.815 63.678 63.100 -0.394 0.000 0.768 372 P CB 0.966 32.577 31.700 -0.149 0.000 0.842 373 H N 0.648 119.273 119.070 -0.741 0.000 2.905 373 H HA 0.554 5.119 4.556 0.016 0.000 0.280 373 H C -1.230 173.788 175.328 -0.516 0.000 1.445 373 H CA -1.031 54.553 56.048 -0.774 0.000 1.165 373 H CB 0.848 29.705 29.762 -1.509 0.000 1.857 373 H HN 0.277 nan 8.280 nan 0.000 0.567 374 V N -0.699 119.059 119.914 -0.260 0.000 2.919 374 V HA 0.601 4.731 4.120 0.016 0.000 0.316 374 V C 0.661 176.815 176.094 0.101 0.000 1.077 374 V CA -0.362 61.770 62.300 -0.279 0.000 0.977 374 V CB 1.257 32.719 31.823 -0.602 0.000 1.039 374 V HN 1.085 nan 8.190 nan 0.000 0.441 375 S N 1.382 117.102 115.700 0.033 0.000 2.576 375 S HA 0.096 4.576 4.470 0.016 0.000 0.272 375 S C 1.471 176.207 174.600 0.226 0.000 1.352 375 S CA 0.614 58.898 58.200 0.140 0.000 1.021 375 S CB 0.908 64.149 63.200 0.069 0.000 0.887 375 S HN 1.475 nan 8.310 nan 0.000 0.542 376 S N 0.476 116.304 115.700 0.214 0.000 2.365 376 S HA -0.254 4.225 4.470 0.016 0.000 0.225 376 S C 1.817 176.535 174.600 0.197 0.000 1.039 376 S CA 1.938 60.255 58.200 0.194 0.000 1.033 376 S CB -0.913 62.370 63.200 0.139 0.000 0.887 376 S HN 0.897 nan 8.310 nan 0.000 0.447 377 E N 0.146 120.437 120.200 0.151 0.000 2.058 377 E HA -0.209 4.151 4.350 0.016 0.000 0.194 377 E C 1.485 178.179 176.600 0.157 0.000 0.997 377 E CA 1.814 58.292 56.400 0.131 0.000 0.801 377 E CB -0.245 29.510 29.700 0.091 0.000 0.746 377 E HN 0.505 nan 8.360 nan 0.000 0.450 378 D N -0.624 119.867 120.400 0.152 0.000 2.178 378 D HA -0.147 4.503 4.640 0.016 0.000 0.202 378 D C 1.632 178.087 176.300 0.258 0.000 0.974 378 D CA 0.789 54.891 54.000 0.169 0.000 0.841 378 D CB -0.391 40.459 40.800 0.082 0.000 0.953 378 D HN 0.335 nan 8.370 nan 0.000 0.478 379 Y N 1.691 122.086 120.300 0.159 0.000 2.145 379 Y HA -0.199 4.360 4.550 0.016 0.000 0.286 379 Y C 2.258 178.279 175.900 0.203 0.000 1.145 379 Y CA 1.501 59.730 58.100 0.216 0.000 1.148 379 Y CB 0.218 38.784 38.460 0.176 0.000 0.981 379 Y HN -0.164 nan 8.280 nan 0.000 0.507 380 K N -0.310 120.328 120.400 0.397 0.000 2.097 380 K HA -0.144 4.186 4.320 0.016 0.000 0.206 380 K C 1.953 178.684 176.600 0.219 0.000 1.049 380 K CA 0.962 57.415 56.287 0.278 0.000 0.933 380 K CB -0.272 32.342 32.500 0.189 0.000 0.717 380 K HN 0.337 nan 8.250 nan 0.000 0.442 381 A N 0.479 123.422 122.820 0.205 0.000 2.239 381 A HA 0.113 4.443 4.320 0.016 0.000 0.209 381 A C 1.218 178.916 177.584 0.191 0.000 1.171 381 A CA 0.947 53.087 52.037 0.171 0.000 0.768 381 A CB -0.455 18.636 19.000 0.151 0.000 0.790 381 A HN 0.445 nan 8.150 nan 0.000 0.478 382 G N -2.777 106.150 108.800 0.212 0.000 2.130 382 G HA2 -0.321 3.649 3.960 0.016 0.000 0.216 382 G HA3 -0.321 3.649 3.960 0.016 0.000 0.216 382 G C 0.478 175.481 174.900 0.171 0.000 0.999 382 G CA 0.429 45.633 45.100 0.174 0.000 0.686 382 G HN 0.668 nan 8.290 nan 0.000 0.515 383 W N -0.048 121.261 121.300 0.014 0.000 2.304 383 W HA -0.214 4.456 4.660 0.017 0.000 0.315 383 W C 2.144 178.519 176.519 -0.240 0.000 1.233 383 W CA 2.553 59.865 57.345 -0.055 0.000 1.261 383 W CB -0.212 29.121 29.460 -0.211 0.000 1.150 383 W HN 0.404 nan 8.180 nan 0.000 0.494 384 Y N 0.181 120.594 120.300 0.190 0.000 2.395 384 Y HA -0.102 4.457 4.550 0.015 0.000 0.293 384 Y C 2.346 178.257 175.900 0.018 0.000 1.123 384 Y CA 1.812 59.986 58.100 0.124 0.000 1.227 384 Y CB -0.735 37.761 38.460 0.061 0.000 1.012 384 Y HN 0.081 nan 8.280 nan 0.000 0.552 385 E N 0.002 120.272 120.200 0.116 0.000 2.072 385 E HA -0.224 4.136 4.350 0.016 0.000 0.191 385 E C 1.964 178.515 176.600 -0.083 0.000 0.985 385 E CA 1.185 57.620 56.400 0.058 0.000 0.801 385 E CB -0.058 29.676 29.700 0.057 0.000 0.750 385 E HN 0.170 nan 8.360 nan 0.000 0.452 386 K N 1.083 121.331 120.400 -0.253 0.000 1.991 386 K HA -0.149 4.181 4.320 0.016 0.000 0.212 386 K C 2.005 178.297 176.600 -0.513 0.000 1.049 386 K CA 1.334 57.320 56.287 -0.501 0.000 0.932 386 K CB -0.543 31.354 32.500 -1.005 0.000 0.717 386 K HN -0.058 nan 8.250 nan 0.000 0.441 387 V N 1.595 121.125 119.914 -0.639 0.000 2.358 387 V HA -0.173 3.957 4.120 0.016 0.000 0.246 387 V C 2.231 178.236 176.094 -0.149 0.000 1.047 387 V CA 1.886 63.846 62.300 -0.567 0.000 1.035 387 V CB -0.495 30.788 31.823 -0.901 0.000 0.658 387 V HN 0.366 nan 8.190 nan 0.000 0.452 388 E N 0.669 120.891 120.200 0.037 0.000 2.153 388 E HA -0.141 4.218 4.350 0.016 0.000 0.194 388 E C 2.344 179.026 176.600 0.136 0.000 0.988 388 E CA 1.326 57.858 56.400 0.220 0.000 0.811 388 E CB -0.540 29.366 29.700 0.343 0.000 0.746 388 E HN 0.632 nan 8.360 nan 0.000 0.466 389 G N 0.886 109.698 108.800 0.021 0.000 2.448 389 G HA2 -0.227 3.742 3.960 0.016 0.000 0.219 389 G HA3 -0.227 3.742 3.960 0.016 0.000 0.219 389 G C 1.517 176.385 174.900 -0.052 0.000 1.127 389 G CA 0.439 45.530 45.100 -0.015 0.000 0.766 389 G HN 0.193 nan 8.290 nan 0.000 0.552 390 M N 0.699 120.251 119.600 -0.080 0.000 2.618 390 M HA 0.129 4.618 4.480 0.016 0.000 0.240 390 M C 0.449 176.735 176.300 -0.024 0.000 1.123 390 M CA 0.255 55.520 55.300 -0.057 0.000 1.060 390 M CB 0.138 32.689 32.600 -0.082 0.000 1.535 390 M HN 0.042 nan 8.290 nan 0.000 0.507 391 Q N 1.001 120.767 119.800 -0.056 0.000 2.274 391 Q HA 0.110 4.460 4.340 0.016 0.000 0.280 391 Q C 1.181 176.745 176.000 -0.727 0.000 1.047 391 Q CA 1.162 56.776 55.803 -0.314 0.000 0.907 391 Q CB 0.654 29.198 28.738 -0.323 0.000 1.171 391 Q HN 0.683 nan 8.270 nan 0.000 0.381 392 G N 3.026 111.021 108.800 -1.341 0.000 2.195 392 G HA2 -0.312 3.658 3.960 0.016 0.000 0.246 392 G HA3 -0.312 3.658 3.960 0.016 0.000 0.246 392 G C 0.348 174.827 174.900 -0.702 0.000 0.984 392 G CA 0.295 44.550 45.100 -1.409 0.000 0.633 392 G HN 0.553 nan 8.290 nan 0.000 0.525 393 R N 0.955 121.170 120.500 -0.475 0.000 2.421 393 R HA 0.403 4.752 4.340 0.016 0.000 0.305 393 R C 1.074 177.232 176.300 -0.237 0.000 1.039 393 R CA 0.048 55.993 56.100 -0.258 0.000 1.003 393 R CB -0.080 30.139 30.300 -0.135 0.000 0.959 393 R HN 0.362 nan 8.270 nan 0.000 0.427 394 R N 3.460 123.860 120.500 -0.167 0.000 3.405 394 R HA -0.285 4.064 4.340 0.016 0.000 0.258 394 R C -0.472 175.733 176.300 -0.157 0.000 1.030 394 R CA 1.097 57.128 56.100 -0.114 0.000 0.691 394 R CB -1.998 28.271 30.300 -0.052 0.000 1.093 394 R HN 1.052 nan 8.270 nan 0.000 0.448 395 N N -2.477 116.072 118.700 -0.251 0.000 2.693 395 N HA -0.198 4.552 4.740 0.016 0.000 0.249 395 N C -0.872 174.448 175.510 -0.317 0.000 1.119 395 N CA 1.588 54.483 53.050 -0.259 0.000 0.717 395 N CB -0.589 37.858 38.487 -0.066 0.000 1.071 395 N HN 0.364 nan 8.380 nan 0.000 0.555 396 T N 0.528 114.763 114.554 -0.532 0.000 2.771 396 T HA 0.576 4.935 4.350 0.016 0.000 0.281 396 T C -0.352 173.736 174.700 -1.020 0.000 0.982 396 T CA -0.254 61.504 62.100 -0.570 0.000 0.978 396 T CB 0.690 69.271 68.868 -0.478 0.000 0.930 396 T HN 0.085 nan 8.240 nan 0.000 0.447 397 F N 1.972 121.614 119.950 -0.514 0.000 2.520 397 F HA 0.553 5.090 4.527 0.017 0.000 0.322 397 F C -0.562 174.984 175.800 -0.423 0.000 1.103 397 F CA -1.157 56.578 58.000 -0.442 0.000 0.926 397 F CB 1.403 40.330 39.000 -0.122 0.000 1.154 397 F HN 0.470 nan 8.300 nan 0.000 0.453 398 Y N 1.660 122.099 120.300 0.232 0.000 2.341 398 Y HA 0.768 5.328 4.550 0.018 0.000 0.337 398 Y C 0.298 176.366 175.900 0.280 0.000 1.014 398 Y CA -0.759 57.431 58.100 0.150 0.000 1.111 398 Y CB 1.463 39.989 38.460 0.110 0.000 1.194 398 Y HN 0.759 nan 8.280 nan 0.000 0.462 399 A N 1.131 124.138 122.820 0.311 0.000 3.201 399 A HA 0.888 5.217 4.320 0.016 0.000 0.303 399 A C 0.232 177.865 177.584 0.082 0.000 1.173 399 A CA -0.276 51.917 52.037 0.262 0.000 0.621 399 A CB 0.411 19.644 19.000 0.388 0.000 1.468 399 A HN 1.555 nan 8.150 nan 0.000 0.632 400 G N -0.757 108.083 108.800 0.066 0.000 2.598 400 G HA2 -0.172 3.798 3.960 0.016 0.000 0.244 400 G HA3 -0.172 3.798 3.960 0.016 0.000 0.244 400 G C 0.443 175.333 174.900 -0.016 0.000 1.302 400 G CA 0.746 45.865 45.100 0.033 0.000 0.903 400 G HN 0.931 nan 8.290 nan 0.000 0.575 401 E N -0.853 119.350 120.200 0.005 0.000 2.077 401 E HA -0.113 4.247 4.350 0.016 0.000 0.193 401 E C 2.597 179.216 176.600 0.030 0.000 0.989 401 E CA 1.280 57.673 56.400 -0.011 0.000 0.800 401 E CB -0.046 29.624 29.700 -0.051 0.000 0.746 401 E HN 0.434 nan 8.360 nan 0.000 0.452 402 I N 1.043 121.635 120.570 0.037 0.000 2.335 402 I HA -0.249 3.931 4.170 0.016 0.000 0.251 402 I C 1.772 178.052 176.117 0.271 0.000 1.129 402 I CA 1.357 62.705 61.300 0.079 0.000 1.402 402 I CB 0.004 38.013 38.000 0.016 0.000 1.069 402 I HN 0.087 nan 8.210 nan 0.000 0.424 403 M N -0.512 119.184 119.600 0.159 0.000 2.619 403 M HA 0.072 4.561 4.480 0.016 0.000 0.251 403 M C 1.547 177.858 176.300 0.019 0.000 1.106 403 M CA 0.943 56.318 55.300 0.126 0.000 1.086 403 M CB -1.611 30.776 32.600 -0.355 0.000 1.465 403 M HN 0.550 nan 8.290 nan 0.000 0.506 404 S N -1.652 114.109 115.700 0.101 0.000 4.167 404 S HA 0.482 4.962 4.470 0.016 0.000 0.168 404 S C -0.332 174.536 174.600 0.446 0.000 1.032 404 S CA -0.587 57.714 58.200 0.167 0.000 1.146 404 S CB 1.377 64.598 63.200 0.034 0.000 1.888 404 S HN 0.185 nan 8.310 nan 0.000 0.844 405 F N 0.769 120.803 119.950 0.141 0.000 2.668 405 F HA 0.682 5.218 4.527 0.015 0.000 0.309 405 F C 0.051 175.855 175.800 0.006 0.000 1.117 405 F CA -0.285 57.802 58.000 0.145 0.000 0.951 405 F CB 1.623 40.646 39.000 0.038 0.000 1.323 405 F HN 0.628 nan 8.300 nan 0.000 0.451 406 G N 3.538 111.695 108.800 -1.070 0.000 3.102 406 G HA2 0.302 4.272 3.960 0.016 0.000 0.264 406 G HA3 0.302 4.272 3.960 0.016 0.000 0.264 406 G C -0.991 173.610 174.900 -0.498 0.000 0.788 406 G CA -0.023 44.664 45.100 -0.688 0.000 2.029 406 G HN 0.734 nan 8.290 nan 0.000 0.608 407 N N -0.334 118.267 118.700 -0.165 0.000 2.329 407 N HA 0.368 5.118 4.740 0.016 0.000 0.282 407 N C 0.534 176.007 175.510 -0.062 0.000 1.198 407 N CA -1.547 51.452 53.050 -0.084 0.000 0.790 407 N CB 0.825 39.256 38.487 -0.094 0.000 1.579 407 N HN 0.029 nan 8.380 nan 0.000 0.475 408 F N -0.344 119.620 119.950 0.024 0.000 2.325 408 F HA 0.252 4.789 4.527 0.016 0.000 0.299 408 F C 1.516 177.326 175.800 0.016 0.000 1.090 408 F CA 0.556 58.570 58.000 0.023 0.000 1.392 408 F CB -0.449 38.596 39.000 0.075 0.000 1.053 408 F HN 0.556 nan 8.300 nan 0.000 0.521 409 D N 0.484 120.692 120.400 -0.320 0.000 2.103 409 D HA -0.156 4.494 4.640 0.016 0.000 0.199 409 D C 2.108 178.359 176.300 -0.081 0.000 0.978 409 D CA 1.322 55.120 54.000 -0.337 0.000 0.829 409 D CB -0.033 40.028 40.800 -1.232 0.000 0.981 409 D HN 0.153 nan 8.370 nan 0.000 0.464 410 E N 0.066 120.211 120.200 -0.092 0.000 2.058 410 E HA -0.153 4.207 4.350 0.016 0.000 0.194 410 E C 2.483 179.170 176.600 0.145 0.000 0.997 410 E CA 1.440 57.872 56.400 0.054 0.000 0.801 410 E CB -0.601 29.160 29.700 0.101 0.000 0.746 410 E HN 0.465 nan 8.360 nan 0.000 0.450 411 V N -1.199 118.793 119.914 0.130 0.000 2.548 411 V HA -0.167 3.962 4.120 0.016 0.000 0.249 411 V C 2.426 178.657 176.094 0.228 0.000 1.055 411 V CA 1.431 63.830 62.300 0.164 0.000 1.065 411 V CB -0.974 30.907 31.823 0.097 0.000 0.681 411 V HN 0.141 nan 8.190 nan 0.000 0.462 412 C N 0.336 119.772 119.300 0.228 0.000 2.466 412 C HA -0.053 4.416 4.460 0.016 0.000 0.278 412 C C 2.655 177.788 174.990 0.240 0.000 1.288 412 C CA 1.511 60.688 59.018 0.265 0.000 1.722 412 C CB -1.506 26.430 27.740 0.326 0.000 2.017 412 C HN 0.797 nan 8.230 nan 0.000 0.488 413 H N -1.643 117.482 119.070 0.091 0.000 2.353 413 H HA -0.272 4.294 4.556 0.017 0.000 0.298 413 H C 2.208 177.553 175.328 0.028 0.000 1.103 413 H CA 2.128 58.185 56.048 0.015 0.000 1.293 413 H CB -0.201 29.571 29.762 0.016 0.000 1.372 413 H HN 0.601 nan 8.280 nan 0.000 0.501 414 Y N 0.752 121.131 120.300 0.132 0.000 2.145 414 Y HA -0.242 4.316 4.550 0.015 0.000 0.286 414 Y C 2.802 178.751 175.900 0.081 0.000 1.145 414 Y CA 1.734 59.889 58.100 0.092 0.000 1.148 414 Y CB -0.308 38.224 38.460 0.121 0.000 0.981 414 Y HN 0.155 nan 8.280 nan 0.000 0.507 415 S N 0.240 116.075 115.700 0.226 0.000 2.359 415 S HA -0.260 4.220 4.470 0.016 0.000 0.224 415 S C 2.014 176.569 174.600 -0.075 0.000 1.035 415 S CA 1.642 59.901 58.200 0.099 0.000 1.018 415 S CB -0.417 62.876 63.200 0.155 0.000 0.876 415 S HN 0.448 nan 8.310 nan 0.000 0.448 416 K N 0.983 121.264 120.400 -0.197 0.000 2.020 416 K HA -0.209 4.121 4.320 0.016 0.000 0.212 416 K C 1.299 177.687 176.600 -0.354 0.000 1.050 416 K CA 1.979 57.892 56.287 -0.623 0.000 0.929 416 K CB -0.250 31.616 32.500 -1.056 0.000 0.714 416 K HN 0.181 nan 8.250 nan 0.000 0.443 417 D N 0.734 120.995 120.400 -0.231 0.000 2.219 417 D HA -0.135 4.514 4.640 0.016 0.000 0.205 417 D C 1.835 177.947 176.300 -0.313 0.000 0.970 417 D CA 0.515 54.376 54.000 -0.232 0.000 0.851 417 D CB -0.123 40.566 40.800 -0.184 0.000 0.943 417 D HN 0.167 nan 8.370 nan 0.000 0.488 418 L N 0.502 121.536 121.223 -0.316 0.000 2.042 418 L HA -0.174 4.176 4.340 0.016 0.000 0.210 418 L C 2.195 179.010 176.870 -0.091 0.000 1.076 418 L CA 1.241 55.964 54.840 -0.195 0.000 0.749 418 L CB -0.300 41.717 42.059 -0.070 0.000 0.893 418 L HN -0.123 nan 8.230 nan 0.000 0.432 419 V N -0.788 119.012 119.914 -0.190 0.000 2.255 419 V HA -0.346 3.784 4.120 0.016 0.000 0.247 419 V C 2.463 178.523 176.094 -0.057 0.000 1.051 419 V CA 2.367 64.547 62.300 -0.200 0.000 1.018 419 V CB -1.218 30.451 31.823 -0.258 0.000 0.641 419 V HN 0.559 nan 8.190 nan 0.000 0.445 420 T N -0.229 114.252 114.554 -0.121 0.000 2.684 420 T HA -0.220 4.140 4.350 0.016 0.000 0.267 420 T C 2.037 176.631 174.700 -0.178 0.000 1.036 420 T CA 1.597 63.629 62.100 -0.113 0.000 1.148 420 T CB -0.285 68.502 68.868 -0.135 0.000 0.863 420 T HN 0.411 nan 8.240 nan 0.000 0.436 421 R N -0.491 119.799 120.500 -0.349 0.000 2.115 421 R HA 0.032 4.382 4.340 0.016 0.000 0.230 421 R C 1.480 177.382 176.300 -0.663 0.000 1.111 421 R CA 1.156 56.855 56.100 -0.668 0.000 0.976 421 R CB -0.112 29.474 30.300 -1.191 0.000 0.870 421 R HN 0.403 nan 8.270 nan 0.000 0.445 422 F N -3.152 116.748 119.950 -0.084 0.000 2.819 422 F HA 0.231 4.767 4.527 0.014 0.000 0.325 422 F C 1.212 176.821 175.800 -0.318 0.000 1.041 422 F CA -0.326 57.559 58.000 -0.192 0.000 1.184 422 F CB 0.180 38.967 39.000 -0.354 0.000 1.019 422 F HN -0.179 nan 8.300 nan 0.000 0.590 423 F N -0.210 119.679 119.950 -0.103 0.000 2.490 423 F HA 0.179 4.716 4.527 0.016 0.000 0.280 423 F C 1.440 177.302 175.800 0.103 0.000 1.030 423 F CA 0.025 57.922 58.000 -0.171 0.000 1.367 423 F CB -0.368 38.247 39.000 -0.642 0.000 1.131 423 F HN -0.304 nan 8.300 nan 0.000 0.632 424 V N 0.000 120.079 119.914 0.275 0.000 2.409 424 V HA 0.000 4.130 4.120 0.016 0.000 0.244 424 V CA 0.000 62.462 62.300 0.270 0.000 1.235 424 V CB 0.000 31.915 31.823 0.154 0.000 1.184 424 V HN 0.000 nan 8.190 nan 0.000 0.556