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 2b9x_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 0.000 174.635 174.600 0.059 0.000 1.055 2 S CA 0.000 58.242 58.200 0.070 0.000 1.107 2 S CB 0.000 63.235 63.200 0.059 0.000 0.593 3 I N 2.579 123.216 120.570 0.111 0.000 2.569 3 I HA 0.444 4.624 4.170 0.017 0.000 0.296 3 I C -0.087 176.217 176.117 0.312 0.000 1.028 3 I CA -0.687 60.694 61.300 0.134 0.000 1.082 3 I CB 2.190 40.145 38.000 -0.074 0.000 1.264 3 I HN 0.277 nan 8.210 nan 0.000 0.429 4 S N 4.796 120.626 115.700 0.216 0.000 2.548 4 S HA 0.245 4.726 4.470 0.017 0.000 0.277 4 S C 0.838 175.528 174.600 0.151 0.000 1.315 4 S CA -0.762 57.523 58.200 0.142 0.000 1.050 4 S CB 1.339 64.588 63.200 0.083 0.000 0.918 4 S HN 0.487 nan 8.310 nan 0.000 0.497 5 K N 1.818 122.161 120.400 -0.095 0.000 2.281 5 K HA -0.115 4.216 4.320 0.017 0.000 0.203 5 K C 1.066 177.661 176.600 -0.009 0.000 1.046 5 K CA 1.362 57.462 56.287 -0.311 0.000 0.938 5 K CB -0.552 31.730 32.500 -0.363 0.000 0.737 5 K HN 0.911 nan 8.250 nan 0.000 0.458 6 D N -0.356 120.075 120.400 0.051 0.000 2.340 6 D HA -0.016 4.634 4.640 0.017 0.000 0.220 6 D C -0.080 176.287 176.300 0.112 0.000 1.039 6 D CA -0.104 53.943 54.000 0.077 0.000 0.866 6 D CB -0.171 40.657 40.800 0.046 0.000 0.913 6 D HN -0.262 nan 8.370 nan 0.000 0.523 7 S N 0.767 116.569 115.700 0.169 0.000 2.552 7 S HA 0.088 4.568 4.470 0.017 0.000 0.289 7 S C 0.407 175.109 174.600 0.170 0.000 1.304 7 S CA -0.357 57.947 58.200 0.174 0.000 1.063 7 S CB 0.604 63.944 63.200 0.234 0.000 0.848 7 S HN 0.179 nan 8.310 nan 0.000 0.499 8 R N 2.294 122.859 120.500 0.108 0.000 2.296 8 R HA 0.306 4.656 4.340 0.017 0.000 0.323 8 R C -0.492 175.877 176.300 0.115 0.000 1.067 8 R CA 0.210 56.359 56.100 0.081 0.000 0.946 8 R CB 0.079 30.393 30.300 0.022 0.000 0.991 8 R HN 0.532 nan 8.270 nan 0.000 0.448 9 I N 2.446 123.105 120.570 0.147 0.000 2.355 9 I HA 0.311 4.492 4.170 0.017 0.000 0.288 9 I C 0.000 176.206 176.117 0.148 0.000 0.999 9 I CA -0.688 60.718 61.300 0.177 0.000 1.163 9 I CB 1.924 40.054 38.000 0.217 0.000 1.316 9 I HN 0.590 nan 8.210 nan 0.000 0.454 10 A N 8.203 131.101 122.820 0.130 0.000 2.260 10 A HA 0.686 5.017 4.320 0.017 0.000 0.312 10 A C -0.372 177.289 177.584 0.128 0.000 1.321 10 A CA -0.342 51.772 52.037 0.128 0.000 0.928 10 A CB 0.018 19.094 19.000 0.126 0.000 1.158 10 A HN 0.701 nan 8.150 nan 0.000 0.542 11 I N 4.001 124.649 120.570 0.129 0.000 2.315 11 I HA 0.238 4.419 4.170 0.017 0.000 0.291 11 I C -0.474 175.706 176.117 0.104 0.000 1.006 11 I CA -0.450 60.909 61.300 0.099 0.000 1.265 11 I CB 1.250 39.297 38.000 0.079 0.000 1.387 11 I HN 0.416 nan 8.210 nan 0.000 0.475 12 I N 5.752 126.376 120.570 0.089 0.000 2.312 12 I HA 0.570 4.750 4.170 0.017 0.000 0.290 12 I C 0.605 176.761 176.117 0.065 0.000 1.008 12 I CA -0.333 61.022 61.300 0.093 0.000 1.226 12 I CB 0.137 38.210 38.000 0.121 0.000 1.371 12 I HN 0.805 nan 8.210 nan 0.000 0.468 13 G N 4.629 113.461 108.800 0.054 0.000 3.226 13 G HA2 0.194 4.164 3.960 0.017 0.000 0.685 13 G HA3 0.194 4.164 3.960 0.017 0.000 0.685 13 G C -0.354 174.562 174.900 0.027 0.000 1.207 13 G CA -0.382 44.734 45.100 0.027 0.000 0.877 13 G HN 0.937 nan 8.290 nan 0.000 0.585 14 A N 1.492 124.318 122.820 0.010 0.000 2.842 14 A HA 0.775 5.105 4.320 0.017 0.000 0.298 14 A C 1.328 178.902 177.584 -0.017 0.000 1.293 14 A CA 1.078 53.125 52.037 0.018 0.000 0.959 14 A CB -0.206 18.812 19.000 0.030 0.000 1.119 14 A HN 2.089 nan 8.150 nan 0.000 0.564 15 G N -0.236 108.536 108.800 -0.047 0.000 2.543 15 G HA2 0.439 4.409 3.960 0.017 0.000 0.290 15 G HA3 0.439 4.409 3.960 0.017 0.000 0.290 15 G C -1.357 173.430 174.900 -0.189 0.000 1.310 15 G CA -1.224 43.797 45.100 -0.132 0.000 1.025 15 G HN 0.089 nan 8.290 nan 0.000 0.502 16 P HA -0.177 nan 4.420 nan 0.000 0.216 16 P C 2.053 179.351 177.300 -0.004 0.000 1.154 16 P CA 2.396 65.248 63.100 -0.413 0.000 0.865 16 P CB 0.121 31.476 31.700 -0.576 0.000 0.789 17 A N -0.526 122.293 122.820 -0.001 0.000 1.873 17 A HA -0.056 4.275 4.320 0.017 0.000 0.215 17 A C 2.486 180.114 177.584 0.074 0.000 1.186 17 A CA 2.089 54.171 52.037 0.075 0.000 0.616 17 A CB -1.761 17.279 19.000 0.066 0.000 0.823 17 A HN 0.295 nan 8.150 nan 0.000 0.442 18 G N -0.513 108.312 108.800 0.042 0.000 2.396 18 G HA2 -0.026 3.944 3.960 0.017 0.000 0.214 18 G HA3 -0.026 3.944 3.960 0.017 0.000 0.214 18 G C 1.549 176.468 174.900 0.033 0.000 1.166 18 G CA 0.776 45.898 45.100 0.037 0.000 0.793 18 G HN 0.394 nan 8.290 nan 0.000 0.533 19 L N 0.769 122.026 121.223 0.056 0.000 2.079 19 L HA -0.095 4.255 4.340 0.017 0.000 0.210 19 L C 3.376 180.280 176.870 0.057 0.000 1.081 19 L CA 1.103 55.990 54.840 0.078 0.000 0.752 19 L CB -0.333 41.821 42.059 0.158 0.000 0.896 19 L HN 0.310 nan 8.230 nan 0.000 0.433 20 A N -0.104 122.787 122.820 0.119 0.000 1.898 20 A HA -0.129 4.201 4.320 0.017 0.000 0.216 20 A C 2.568 180.228 177.584 0.127 0.000 1.181 20 A CA 1.521 53.661 52.037 0.172 0.000 0.620 20 A CB -0.719 18.456 19.000 0.291 0.000 0.819 20 A HN 0.383 nan 8.150 nan 0.000 0.442 21 A N -0.300 122.546 122.820 0.043 0.000 1.903 21 A HA -0.018 4.313 4.320 0.017 0.000 0.219 21 A C 2.441 179.876 177.584 -0.248 0.000 1.191 21 A CA 2.287 54.274 52.037 -0.082 0.000 0.638 21 A CB -1.518 17.429 19.000 -0.088 0.000 0.823 21 A HN 0.788 nan 8.150 nan 0.000 0.451 22 G N -0.913 107.698 108.800 -0.316 0.000 2.418 22 G HA2 -0.236 3.734 3.960 0.017 0.000 0.217 22 G HA3 -0.236 3.734 3.960 0.017 0.000 0.217 22 G C 1.661 176.192 174.900 -0.615 0.000 1.158 22 G CA 1.300 45.959 45.100 -0.734 0.000 0.771 22 G HN 0.558 nan 8.290 nan 0.000 0.545 23 M N -0.727 118.672 119.600 -0.335 0.000 2.065 23 M HA -0.117 4.374 4.480 0.017 0.000 0.259 23 M C 2.400 178.465 176.300 -0.390 0.000 1.069 23 M CA 1.684 56.773 55.300 -0.350 0.000 1.110 23 M CB -0.219 32.130 32.600 -0.419 0.000 1.328 23 M HN 0.285 nan 8.290 nan 0.000 0.405 24 Y N 0.437 120.637 120.300 -0.167 0.000 2.337 24 Y HA -0.049 4.512 4.550 0.018 0.000 0.293 24 Y C 2.087 177.871 175.900 -0.193 0.000 1.123 24 Y CA 1.129 59.141 58.100 -0.147 0.000 1.201 24 Y CB -0.521 37.860 38.460 -0.131 0.000 1.011 24 Y HN 0.230 nan 8.280 nan 0.000 0.545 25 L N -0.036 121.068 121.223 -0.199 0.000 1.989 25 L HA -0.270 4.081 4.340 0.017 0.000 0.211 25 L C 2.552 179.409 176.870 -0.023 0.000 1.071 25 L CA 1.988 56.678 54.840 -0.249 0.000 0.749 25 L CB -0.555 41.241 42.059 -0.439 0.000 0.890 25 L HN 0.244 nan 8.230 nan 0.000 0.431 26 E N 0.003 120.123 120.200 -0.133 0.000 2.070 26 E HA -0.306 4.054 4.350 0.017 0.000 0.197 26 E C 2.163 178.723 176.600 -0.067 0.000 1.004 26 E CA 1.655 58.030 56.400 -0.042 0.000 0.805 26 E CB -0.034 29.691 29.700 0.042 0.000 0.744 26 E HN 0.513 nan 8.360 nan 0.000 0.451 27 Q N -0.705 119.068 119.800 -0.046 0.000 2.364 27 Q HA -0.045 4.305 4.340 0.017 0.000 0.207 27 Q C 1.678 177.707 176.000 0.047 0.000 0.970 27 Q CA 0.905 56.706 55.803 -0.004 0.000 0.888 27 Q CB 0.121 28.841 28.738 -0.030 0.000 0.951 27 Q HN 0.303 nan 8.270 nan 0.000 0.469 28 A N -0.259 122.620 122.820 0.099 0.000 2.251 28 A HA 0.349 4.679 4.320 0.017 0.000 0.209 28 A C 1.338 178.977 177.584 0.092 0.000 1.187 28 A CA 0.671 52.817 52.037 0.181 0.000 0.823 28 A CB -0.007 19.191 19.000 0.330 0.000 0.846 28 A HN 0.397 nan 8.150 nan 0.000 0.486 29 G N -1.759 106.997 108.800 -0.073 0.000 2.134 29 G HA2 -0.208 3.763 3.960 0.017 0.000 0.209 29 G HA3 -0.208 3.763 3.960 0.017 0.000 0.209 29 G C -0.156 174.426 174.900 -0.529 0.000 0.993 29 G CA -0.118 44.797 45.100 -0.308 0.000 0.669 29 G HN 0.353 nan 8.290 nan 0.000 0.519 30 F N 1.921 121.709 119.950 -0.271 0.000 2.309 30 F HA 0.471 5.009 4.527 0.018 0.000 0.366 30 F C 1.426 177.199 175.800 -0.045 0.000 1.104 30 F CA -0.773 57.177 58.000 -0.084 0.000 1.179 30 F CB 0.637 39.635 39.000 -0.003 0.000 1.437 30 F HN 0.122 nan 8.300 nan 0.000 0.528 31 H N 0.088 119.322 119.070 0.273 0.000 2.553 31 H HA 0.019 4.585 4.556 0.017 0.000 0.265 31 H C 0.411 175.871 175.328 0.220 0.000 0.964 31 H CA 0.473 56.671 56.048 0.249 0.000 1.156 31 H CB 0.393 30.228 29.762 0.123 0.000 1.411 31 H HN 0.431 nan 8.280 nan 0.000 0.558 32 D N 0.926 121.486 120.400 0.266 0.000 3.163 32 D HA 0.024 4.674 4.640 0.017 0.000 0.284 32 D C -0.352 175.985 176.300 0.061 0.000 1.368 32 D CA -0.560 53.487 54.000 0.078 0.000 0.895 32 D CB -0.614 40.233 40.800 0.079 0.000 1.061 32 D HN 0.264 nan 8.370 nan 0.000 0.496 33 Y N -1.656 118.703 120.300 0.097 0.000 2.419 33 Y HA 0.750 5.310 4.550 0.017 0.000 0.328 33 Y C -0.281 175.602 175.900 -0.030 0.000 1.162 33 Y CA -0.949 57.183 58.100 0.052 0.000 1.174 33 Y CB 1.063 39.568 38.460 0.075 0.000 1.228 33 Y HN -0.221 nan 8.280 nan 0.000 0.473 34 T N 4.189 118.812 114.554 0.114 0.000 2.886 34 T HA 0.528 4.888 4.350 0.017 0.000 0.292 34 T C -0.707 174.113 174.700 0.200 0.000 1.012 34 T CA -0.570 61.566 62.100 0.059 0.000 0.982 34 T CB 1.106 69.947 68.868 -0.044 0.000 1.018 34 T HN 0.614 nan 8.240 nan 0.000 0.451 35 I N 3.221 123.922 120.570 0.218 0.000 2.336 35 I HA 0.404 4.585 4.170 0.017 0.000 0.292 35 I C -0.503 175.702 176.117 0.145 0.000 0.991 35 I CA -0.778 60.630 61.300 0.180 0.000 1.227 35 I CB 1.099 39.206 38.000 0.179 0.000 1.366 35 I HN 0.330 nan 8.210 nan 0.000 0.466 36 L N 6.000 127.304 121.223 0.135 0.000 2.280 36 L HA 0.507 4.857 4.340 0.017 0.000 0.287 36 L C -0.376 176.540 176.870 0.076 0.000 1.023 36 L CA -0.506 54.415 54.840 0.134 0.000 0.819 36 L CB 1.377 43.537 42.059 0.169 0.000 1.212 36 L HN 0.513 nan 8.230 nan 0.000 0.420 37 E N 2.653 122.885 120.200 0.054 0.000 2.187 37 E HA 0.265 4.625 4.350 0.017 0.000 0.268 37 E C 0.383 176.967 176.600 -0.028 0.000 0.896 37 E CA -0.546 55.855 56.400 0.002 0.000 0.766 37 E CB 1.741 31.438 29.700 -0.007 0.000 1.142 37 E HN 0.438 nan 8.360 nan 0.000 0.408 38 R N 2.531 122.992 120.500 -0.064 0.000 2.093 38 R HA 0.019 4.369 4.340 0.017 0.000 0.224 38 R C 0.692 176.938 176.300 -0.091 0.000 1.101 38 R CA 1.425 57.474 56.100 -0.084 0.000 0.979 38 R CB -0.181 30.058 30.300 -0.102 0.000 0.877 38 R HN 0.693 nan 8.270 nan 0.000 0.441 39 T N -1.038 113.427 114.554 -0.148 0.000 2.771 39 T HA 0.012 4.372 4.350 0.017 0.000 0.290 39 T C 0.756 175.382 174.700 -0.123 0.000 1.005 39 T CA -0.257 61.731 62.100 -0.187 0.000 0.944 39 T CB 0.952 69.512 68.868 -0.514 0.000 1.147 39 T HN 0.271 nan 8.240 nan 0.000 0.534 40 D N -0.882 119.511 120.400 -0.012 0.000 2.340 40 D HA -0.008 4.642 4.640 0.017 0.000 0.220 40 D C 0.639 177.027 176.300 0.146 0.000 1.039 40 D CA 0.042 54.098 54.000 0.093 0.000 0.866 40 D CB -0.484 40.406 40.800 0.151 0.000 0.913 40 D HN 0.844 nan 8.370 nan 0.000 0.523 41 H N -1.568 117.544 119.070 0.070 0.000 2.985 41 H HA 0.591 5.157 4.556 0.017 0.000 0.360 41 H C -0.537 174.839 175.328 0.079 0.000 1.221 41 H CA -1.129 54.969 56.048 0.084 0.000 1.121 41 H CB 1.433 31.268 29.762 0.121 0.000 1.854 41 H HN -0.091 nan 8.280 nan 0.000 0.551 42 V N -2.715 117.308 119.914 0.182 0.000 2.994 42 V HA 0.794 4.924 4.120 0.017 0.000 0.318 42 V C 0.958 177.140 176.094 0.146 0.000 1.085 42 V CA 0.048 62.412 62.300 0.108 0.000 0.998 42 V CB 0.999 32.880 31.823 0.096 0.000 1.063 42 V HN 1.346 nan 8.190 nan 0.000 0.447 43 G N -0.253 108.576 108.800 0.048 0.000 2.253 43 G HA2 0.169 4.139 3.960 0.017 0.000 0.209 43 G HA3 0.169 4.139 3.960 0.017 0.000 0.209 43 G C 1.579 176.405 174.900 -0.122 0.000 0.997 43 G CA 0.696 45.758 45.100 -0.063 0.000 0.640 43 G HN 2.674 nan 8.290 nan 0.000 0.496 44 G N 0.739 109.543 108.800 0.007 0.000 2.634 44 G HA2 -0.416 3.554 3.960 0.017 0.000 0.318 44 G HA3 -0.416 3.554 3.960 0.017 0.000 0.318 44 G C 1.008 175.922 174.900 0.022 0.000 1.207 44 G CA 1.494 46.603 45.100 0.016 0.000 0.987 44 G HN 1.136 nan 8.290 nan 0.000 0.547 45 K N -0.018 120.302 120.400 -0.134 0.000 2.459 45 K HA 0.174 4.505 4.320 0.017 0.000 0.193 45 K C 0.585 177.019 176.600 -0.277 0.000 1.030 45 K CA 0.422 56.461 56.287 -0.413 0.000 1.026 45 K CB -0.016 32.219 32.500 -0.441 0.000 0.809 45 K HN 0.369 nan 8.250 nan 0.000 0.504 46 C N 2.018 121.219 119.300 -0.165 0.000 2.383 46 C HA 0.180 4.650 4.460 0.017 0.000 0.350 46 C C -0.080 174.939 174.990 0.048 0.000 1.173 46 C CA -0.602 58.350 59.018 -0.110 0.000 1.645 46 C CB -1.765 25.814 27.740 -0.268 0.000 2.221 46 C HN 0.315 nan 8.230 nan 0.000 0.528 47 H N 1.275 120.327 119.070 -0.031 0.000 3.172 47 H HA 0.369 4.935 4.556 0.017 0.000 0.322 47 H C -0.646 174.677 175.328 -0.009 0.000 1.003 47 H CA 0.037 56.103 56.048 0.031 0.000 1.466 47 H CB 0.860 30.735 29.762 0.188 0.000 1.673 47 H HN 0.473 nan 8.280 nan 0.000 0.512 48 S N 7.606 123.101 115.700 -0.342 0.000 2.130 48 S HA 0.291 4.771 4.470 0.017 0.000 0.165 48 S C -2.714 171.638 174.600 -0.414 0.000 1.677 48 S CA -1.066 56.966 58.200 -0.280 0.000 1.227 48 S CB 0.626 63.769 63.200 -0.095 0.000 1.115 48 S HN 0.523 nan 8.310 nan 0.000 0.452 49 P HA 0.258 nan 4.420 nan 0.000 0.277 49 P C -0.410 176.694 177.300 -0.326 0.000 1.271 49 P CA -0.723 62.056 63.100 -0.535 0.000 0.795 49 P CB 0.605 31.967 31.700 -0.564 0.000 1.101 50 N N 0.073 118.757 118.700 -0.026 0.000 2.487 50 N HA 0.342 5.092 4.740 0.017 0.000 0.292 50 N C -1.270 174.488 175.510 0.412 0.000 1.108 50 N CA 0.044 53.194 53.050 0.167 0.000 0.956 50 N CB 1.179 39.725 38.487 0.098 0.000 1.176 50 N HN 0.465 nan 8.380 nan 0.000 0.484 51 Y N 0.111 120.559 120.300 0.247 0.000 2.299 51 Y HA 0.102 4.662 4.550 0.017 0.000 0.318 51 Y C -0.419 175.568 175.900 0.146 0.000 1.205 51 Y CA -0.332 57.869 58.100 0.168 0.000 1.106 51 Y CB 0.063 38.584 38.460 0.103 0.000 1.246 51 Y HN 0.781 nan 8.280 nan 0.000 0.415 52 H N 4.101 122.832 119.070 -0.564 0.000 2.692 52 H HA -0.207 4.359 4.556 0.017 0.000 0.316 52 H C 1.270 176.443 175.328 -0.257 0.000 1.176 52 H CA 1.036 56.791 56.048 -0.488 0.000 1.142 52 H CB -0.839 28.526 29.762 -0.660 0.000 1.475 52 H HN 1.325 nan 8.280 nan 0.000 0.423 53 G N -0.149 108.614 108.800 -0.061 0.000 2.179 53 G HA2 -0.317 3.653 3.960 0.017 0.000 0.260 53 G HA3 -0.317 3.653 3.960 0.017 0.000 0.260 53 G C 0.260 175.112 174.900 -0.079 0.000 0.977 53 G CA 0.607 45.662 45.100 -0.075 0.000 0.641 53 G HN 0.589 nan 8.290 nan 0.000 0.533 54 R N -1.046 119.428 120.500 -0.044 0.000 2.888 54 R HA 0.725 5.075 4.340 0.017 0.000 0.264 54 R C -0.292 176.135 176.300 0.212 0.000 1.045 54 R CA -1.077 55.003 56.100 -0.033 0.000 0.962 54 R CB 1.295 31.345 30.300 -0.418 0.000 1.210 54 R HN 0.165 nan 8.270 nan 0.000 0.479 55 R N 1.079 121.792 120.500 0.355 0.000 2.460 55 R HA 0.314 4.664 4.340 0.017 0.000 0.303 55 R C -0.970 175.653 176.300 0.538 0.000 0.968 55 R CA -0.653 55.654 56.100 0.344 0.000 0.889 55 R CB 1.243 31.655 30.300 0.188 0.000 1.123 55 R HN 0.548 nan 8.270 nan 0.000 0.455 56 Y N -1.110 119.380 120.300 0.316 0.000 2.568 56 Y HA 0.514 5.074 4.550 0.017 0.000 0.327 56 Y C -0.407 175.610 175.900 0.196 0.000 1.163 56 Y CA -1.270 56.985 58.100 0.258 0.000 1.219 56 Y CB 1.141 39.729 38.460 0.213 0.000 1.308 56 Y HN 0.249 nan 8.280 nan 0.000 0.503 57 E N 2.445 122.841 120.200 0.327 0.000 2.113 57 E HA 0.179 4.539 4.350 0.017 0.000 0.273 57 E C -0.069 176.714 176.600 0.305 0.000 0.924 57 E CA -0.537 56.011 56.400 0.246 0.000 0.764 57 E CB 1.695 31.589 29.700 0.323 0.000 1.104 57 E HN 0.811 nan 8.360 nan 0.000 0.406 58 M N 1.086 120.824 119.600 0.229 0.000 2.514 58 M HA 0.112 4.602 4.480 0.017 0.000 0.258 58 M C 1.025 177.594 176.300 0.449 0.000 1.119 58 M CA 0.504 56.038 55.300 0.390 0.000 1.111 58 M CB -0.036 32.865 32.600 0.502 0.000 1.390 58 M HN 0.517 nan 8.290 nan 0.000 0.475 59 G N -0.708 108.232 108.800 0.234 0.000 3.356 59 G HA2 0.614 4.584 3.960 0.017 0.000 0.178 59 G HA3 0.614 4.584 3.960 0.017 0.000 0.178 59 G C -0.825 174.104 174.900 0.049 0.000 1.130 59 G CA -0.050 45.021 45.100 -0.048 0.000 0.800 59 G HN 0.334 nan 8.290 nan 0.000 0.669 60 A N -0.565 122.289 122.820 0.056 0.000 2.561 60 A HA 0.444 4.774 4.320 0.017 0.000 0.234 60 A C 0.812 178.537 177.584 0.236 0.000 1.055 60 A CA 0.390 52.559 52.037 0.220 0.000 0.756 60 A CB -0.060 19.189 19.000 0.415 0.000 0.986 60 A HN 0.461 nan 8.150 nan 0.000 0.505 61 I N 0.898 121.616 120.570 0.246 0.000 3.812 61 I HA 0.166 4.346 4.170 0.017 0.000 0.292 61 I C 0.828 177.202 176.117 0.428 0.000 1.206 61 I CA 0.431 61.849 61.300 0.197 0.000 1.370 61 I CB 0.028 37.901 38.000 -0.211 0.000 1.328 61 I HN 0.830 nan 8.210 nan 0.000 0.453 62 M N -0.107 119.795 119.600 0.503 0.000 2.631 62 M HA 0.793 5.284 4.480 0.017 0.000 0.288 62 M C -0.828 175.774 176.300 0.503 0.000 1.260 62 M CA -0.609 54.967 55.300 0.460 0.000 0.842 62 M CB 2.533 35.217 32.600 0.140 0.000 1.743 62 M HN -0.086 nan 8.290 nan 0.000 0.461 63 G N 0.552 109.483 108.800 0.220 0.000 3.015 63 G HA2 0.782 4.752 3.960 0.017 0.000 0.281 63 G HA3 0.782 4.752 3.960 0.017 0.000 0.281 63 G C -1.266 173.006 174.900 -1.047 0.000 1.386 63 G CA -0.613 44.184 45.100 -0.506 0.000 0.959 63 G HN 1.185 nan 8.290 nan 0.000 0.522 64 V N -2.954 115.913 119.914 -1.743 0.000 3.001 64 V HA 0.670 4.800 4.120 0.017 0.000 0.314 64 V C -2.231 172.866 176.094 -1.663 0.000 1.099 64 V CA -2.228 59.257 62.300 -1.359 0.000 0.989 64 V CB 2.133 33.462 31.823 -0.823 0.000 1.040 64 V HN 0.430 nan 8.190 nan 0.000 0.434 65 P HA -0.097 nan 4.420 nan 0.000 0.221 65 P C 1.398 178.522 177.300 -0.293 0.000 1.145 65 P CA 1.945 64.682 63.100 -0.604 0.000 0.795 65 P CB 0.047 31.668 31.700 -0.130 0.000 0.775 66 S N -3.259 112.284 115.700 -0.262 0.000 2.650 66 S HA -0.033 4.448 4.470 0.017 0.000 0.219 66 S C 0.629 175.282 174.600 0.087 0.000 0.960 66 S CA -0.167 58.008 58.200 -0.042 0.000 0.925 66 S CB -1.122 62.069 63.200 -0.016 0.000 0.775 66 S HN 0.015 nan 8.310 nan 0.000 0.525 67 Y N 3.619 123.760 120.300 -0.265 0.000 2.937 67 Y HA 0.166 4.726 4.550 0.018 0.000 0.364 67 Y C 0.805 176.797 175.900 0.153 0.000 1.164 67 Y CA -1.563 56.496 58.100 -0.068 0.000 2.025 67 Y CB -1.300 37.104 38.460 -0.093 0.000 2.155 67 Y HN 0.269 nan 8.280 nan 0.000 0.409 68 D N -0.441 120.078 120.400 0.198 0.000 2.149 68 D HA -0.154 4.496 4.640 0.017 0.000 0.198 68 D C 1.866 178.252 176.300 0.144 0.000 0.990 68 D CA 1.634 55.731 54.000 0.161 0.000 0.839 68 D CB 0.005 40.829 40.800 0.041 0.000 0.948 68 D HN 0.355 nan 8.370 nan 0.000 0.460 69 T N 1.246 115.844 114.554 0.073 0.000 2.812 69 T HA -0.056 4.305 4.350 0.017 0.000 0.264 69 T C 1.958 176.795 174.700 0.229 0.000 1.042 69 T CA 0.272 62.430 62.100 0.097 0.000 1.140 69 T CB 0.064 68.937 68.868 0.008 0.000 0.870 69 T HN 0.064 nan 8.240 nan 0.000 0.445 70 I N 1.709 122.467 120.570 0.314 0.000 2.361 70 I HA -0.124 4.056 4.170 0.017 0.000 0.251 70 I C 2.532 178.858 176.117 0.349 0.000 1.133 70 I CA 1.262 62.803 61.300 0.401 0.000 1.413 70 I CB -1.303 37.120 38.000 0.705 0.000 1.073 70 I HN 0.237 nan 8.210 nan 0.000 0.424 71 Q N 1.364 121.405 119.800 0.401 0.000 2.124 71 Q HA -0.189 4.161 4.340 0.017 0.000 0.202 71 Q C 2.061 178.148 176.000 0.145 0.000 0.977 71 Q CA 1.666 57.628 55.803 0.264 0.000 0.850 71 Q CB -0.102 28.821 28.738 0.308 0.000 0.901 71 Q HN 0.511 nan 8.270 nan 0.000 0.429 72 E N -0.326 119.965 120.200 0.152 0.000 2.077 72 E HA -0.155 4.206 4.350 0.017 0.000 0.193 72 E C 2.041 178.671 176.600 0.050 0.000 0.989 72 E CA 1.236 57.701 56.400 0.108 0.000 0.800 72 E CB -0.167 29.635 29.700 0.170 0.000 0.746 72 E HN 0.441 nan 8.360 nan 0.000 0.452 73 I N 0.836 121.439 120.570 0.055 0.000 2.163 73 I HA -0.319 3.861 4.170 0.017 0.000 0.243 73 I C 2.604 178.682 176.117 -0.064 0.000 1.085 73 I CA 1.223 62.500 61.300 -0.038 0.000 1.347 73 I CB -0.239 37.715 38.000 -0.077 0.000 1.044 73 I HN 0.167 nan 8.210 nan 0.000 0.408 74 M N 0.065 119.645 119.600 -0.033 0.000 2.159 74 M HA -0.220 4.270 4.480 0.017 0.000 0.263 74 M C 1.709 177.998 176.300 -0.018 0.000 1.063 74 M CA 1.583 56.864 55.300 -0.032 0.000 1.110 74 M CB -0.543 32.055 32.600 -0.003 0.000 1.374 74 M HN 0.209 nan 8.290 nan 0.000 0.411 75 D N -0.150 120.249 120.400 -0.001 0.000 2.144 75 D HA -0.165 4.485 4.640 0.017 0.000 0.199 75 D C 1.941 178.230 176.300 -0.018 0.000 0.984 75 D CA 1.159 55.157 54.000 -0.003 0.000 0.834 75 D CB -0.357 40.451 40.800 0.014 0.000 0.955 75 D HN 0.364 nan 8.370 nan 0.000 0.465 76 R N 0.275 120.756 120.500 -0.031 0.000 2.093 76 R HA -0.074 4.277 4.340 0.017 0.000 0.224 76 R C 1.984 178.259 176.300 -0.041 0.000 1.101 76 R CA 1.677 57.750 56.100 -0.045 0.000 0.979 76 R CB -0.017 30.239 30.300 -0.073 0.000 0.877 76 R HN 0.259 nan 8.270 nan 0.000 0.441 77 T N -4.090 110.439 114.554 -0.042 0.000 3.057 77 T HA 0.208 4.568 4.350 0.017 0.000 0.254 77 T C 1.345 176.023 174.700 -0.037 0.000 1.094 77 T CA 0.573 62.655 62.100 -0.030 0.000 1.088 77 T CB 0.633 69.497 68.868 -0.008 0.000 0.934 77 T HN 0.405 nan 8.240 nan 0.000 0.497 78 G N 1.313 110.095 108.800 -0.031 0.000 2.176 78 G HA2 -0.203 3.767 3.960 0.017 0.000 0.253 78 G HA3 -0.203 3.767 3.960 0.017 0.000 0.253 78 G C -0.234 174.660 174.900 -0.010 0.000 0.979 78 G CA 0.096 45.178 45.100 -0.030 0.000 0.641 78 G HN 0.599 nan 8.290 nan 0.000 0.530 79 D N 0.655 121.063 120.400 0.014 0.000 2.357 79 D HA 0.468 5.118 4.640 0.017 0.000 0.242 79 D C 0.475 176.807 176.300 0.054 0.000 1.153 79 D CA 0.448 54.484 54.000 0.060 0.000 0.918 79 D CB 0.712 41.551 40.800 0.065 0.000 1.181 79 D HN 0.140 nan 8.370 nan 0.000 0.435 80 K N 0.311 120.770 120.400 0.098 0.000 2.426 80 K HA 0.329 4.659 4.320 0.017 0.000 0.251 80 K C -0.953 175.668 176.600 0.035 0.000 0.941 80 K CA -0.940 55.361 56.287 0.023 0.000 0.808 80 K CB 2.328 34.821 32.500 -0.011 0.000 1.265 80 K HN 0.102 nan 8.250 nan 0.000 0.432 81 V N 3.549 123.326 119.914 -0.229 0.000 2.397 81 V HA 0.003 4.133 4.120 0.017 0.000 0.262 81 V C 0.213 176.089 176.094 -0.363 0.000 1.047 81 V CA 0.476 62.433 62.300 -0.572 0.000 1.003 81 V CB -0.168 31.091 31.823 -0.940 0.000 1.037 81 V HN 0.851 nan 8.190 nan 0.000 0.480 82 D N 2.422 122.652 120.400 -0.283 0.000 2.615 82 D HA 0.163 4.814 4.640 0.017 0.000 0.274 82 D C 0.577 176.851 176.300 -0.044 0.000 1.512 82 D CA 0.064 54.001 54.000 -0.104 0.000 0.803 82 D CB -0.125 40.672 40.800 -0.006 0.000 1.182 82 D HN 0.480 nan 8.370 nan 0.000 0.473 83 G N 0.913 109.646 108.800 -0.113 0.000 2.588 83 G HA2 0.526 4.496 3.960 0.017 0.000 0.281 83 G HA3 0.526 4.496 3.960 0.017 0.000 0.281 83 G C -2.296 172.576 174.900 -0.046 0.000 1.236 83 G CA -1.147 43.931 45.100 -0.035 0.000 0.969 83 G HN 0.005 nan 8.290 nan 0.000 0.504 84 P HA 0.189 nan 4.420 nan 0.000 0.271 84 P C -0.279 176.992 177.300 -0.048 0.000 1.218 84 P CA -0.399 62.667 63.100 -0.056 0.000 0.780 84 P CB 0.795 32.393 31.700 -0.170 0.000 0.901 85 K N 2.123 122.512 120.400 -0.018 0.000 2.382 85 K HA 0.197 4.528 4.320 0.017 0.000 0.275 85 K C -0.405 176.204 176.600 0.015 0.000 1.009 85 K CA -0.237 56.044 56.287 -0.011 0.000 0.970 85 K CB -0.027 32.474 32.500 0.001 0.000 0.934 85 K HN 0.384 nan 8.250 nan 0.000 0.479 86 L N 4.995 126.226 121.223 0.013 0.000 2.307 86 L HA 0.473 4.823 4.340 0.017 0.000 0.282 86 L C 0.286 177.178 176.870 0.038 0.000 1.051 86 L CA -0.535 54.334 54.840 0.049 0.000 0.804 86 L CB 1.269 43.343 42.059 0.025 0.000 1.197 86 L HN 0.661 nan 8.230 nan 0.000 0.431 87 R N 3.335 123.873 120.500 0.064 0.000 2.740 87 R HA 0.650 5.000 4.340 0.017 0.000 0.273 87 R C -1.313 175.002 176.300 0.025 0.000 0.998 87 R CA -1.035 55.086 56.100 0.034 0.000 0.900 87 R CB 2.960 33.283 30.300 0.038 0.000 1.223 87 R HN 0.547 nan 8.270 nan 0.000 0.466 88 R N 0.934 121.420 120.500 -0.024 0.000 2.707 88 R HA 0.361 4.712 4.340 0.017 0.000 0.272 88 R C -1.235 174.978 176.300 -0.145 0.000 1.011 88 R CA -0.795 55.256 56.100 -0.082 0.000 0.893 88 R CB 1.599 31.869 30.300 -0.049 0.000 1.233 88 R HN 0.827 nan 8.270 nan 0.000 0.464 89 E N 1.722 121.797 120.200 -0.208 0.000 2.281 89 E HA 0.570 4.930 4.350 0.017 0.000 0.262 89 E C -1.327 175.047 176.600 -0.377 0.000 0.933 89 E CA -0.856 55.435 56.400 -0.182 0.000 0.809 89 E CB 1.595 31.240 29.700 -0.091 0.000 1.242 89 E HN 0.347 nan 8.360 nan 0.000 0.418 90 F N 0.880 120.705 119.950 -0.208 0.000 2.436 90 F HA 0.415 4.952 4.527 0.017 0.000 0.340 90 F C -0.251 175.464 175.800 -0.143 0.000 1.113 90 F CA -0.700 57.130 58.000 -0.283 0.000 1.022 90 F CB 1.343 39.934 39.000 -0.683 0.000 1.128 90 F HN 0.216 nan 8.300 nan 0.000 0.466 91 L N 3.832 125.136 121.223 0.136 0.000 2.346 91 L HA 0.466 4.816 4.340 0.017 0.000 0.274 91 L C -0.055 176.949 176.870 0.224 0.000 1.007 91 L CA -1.068 53.869 54.840 0.162 0.000 0.818 91 L CB 1.514 43.523 42.059 -0.083 0.000 1.284 91 L HN 0.534 nan 8.230 nan 0.000 0.424 92 H N 1.199 120.419 119.070 0.249 0.000 2.597 92 H HA 0.024 4.590 4.556 0.017 0.000 0.370 92 H C 0.584 176.006 175.328 0.157 0.000 1.281 92 H CA -0.042 56.048 56.048 0.070 0.000 1.422 92 H CB 1.186 30.891 29.762 -0.095 0.000 1.524 92 H HN 0.702 nan 8.280 nan 0.000 0.607 93 E N 0.233 120.604 120.200 0.284 0.000 2.268 93 E HA -0.154 4.207 4.350 0.017 0.000 0.195 93 E C 0.453 177.201 176.600 0.248 0.000 0.995 93 E CA 1.203 57.756 56.400 0.255 0.000 0.836 93 E CB -0.015 29.750 29.700 0.108 0.000 0.763 93 E HN 0.564 nan 8.360 nan 0.000 0.491 94 D N 0.221 120.741 120.400 0.200 0.000 2.349 94 D HA 0.029 4.679 4.640 0.017 0.000 0.224 94 D C 1.405 177.842 176.300 0.230 0.000 1.029 94 D CA 0.721 54.817 54.000 0.160 0.000 0.879 94 D CB 0.244 41.097 40.800 0.089 0.000 0.906 94 D HN 0.370 nan 8.370 nan 0.000 0.528 95 G N -0.177 108.834 108.800 0.353 0.000 2.175 95 G HA2 -0.257 3.713 3.960 0.017 0.000 0.244 95 G HA3 -0.257 3.713 3.960 0.017 0.000 0.244 95 G C -0.042 175.008 174.900 0.249 0.000 0.982 95 G CA -0.056 45.279 45.100 0.391 0.000 0.641 95 G HN 0.369 nan 8.290 nan 0.000 0.527 96 E N 0.394 120.731 120.200 0.229 0.000 2.360 96 E HA 0.381 4.741 4.350 0.017 0.000 0.269 96 E C 0.888 177.637 176.600 0.247 0.000 1.022 96 E CA -0.332 56.193 56.400 0.208 0.000 0.887 96 E CB 1.074 30.889 29.700 0.191 0.000 0.990 96 E HN 0.465 nan 8.360 nan 0.000 0.426 97 I N 4.088 124.783 120.570 0.208 0.000 2.556 97 I HA 0.014 4.194 4.170 0.017 0.000 0.284 97 I C 0.184 176.476 176.117 0.291 0.000 1.114 97 I CA 0.117 61.542 61.300 0.208 0.000 1.418 97 I CB -0.051 38.027 38.000 0.130 0.000 1.394 97 I HN 0.425 nan 8.210 nan 0.000 0.552 98 Y N 3.536 123.853 120.300 0.029 0.000 2.609 98 Y HA 0.779 5.339 4.550 0.017 0.000 0.342 98 Y C -1.122 174.793 175.900 0.024 0.000 1.058 98 Y CA -1.317 56.798 58.100 0.024 0.000 1.055 98 Y CB 1.371 39.830 38.460 -0.002 0.000 1.292 98 Y HN 0.059 nan 8.280 nan 0.000 0.476 99 V N 3.054 122.940 119.914 -0.046 0.000 2.266 99 V HA 0.246 4.376 4.120 0.017 0.000 0.266 99 V C -1.880 174.116 176.094 -0.163 0.000 1.036 99 V CA -1.471 60.745 62.300 -0.139 0.000 0.828 99 V CB 0.735 32.539 31.823 -0.032 0.000 1.081 99 V HN 0.763 nan 8.190 nan 0.000 0.449 100 P HA -0.103 nan 4.420 nan 0.000 0.222 100 P C 1.050 178.241 177.300 -0.182 0.000 1.147 100 P CA 0.971 63.921 63.100 -0.249 0.000 0.790 100 P CB 0.625 32.033 31.700 -0.487 0.000 0.780 101 E N 0.255 120.333 120.200 -0.204 0.000 2.338 101 E HA -0.102 4.258 4.350 0.017 0.000 0.197 101 E C 1.419 177.977 176.600 -0.070 0.000 1.007 101 E CA 0.954 57.277 56.400 -0.128 0.000 0.849 101 E CB -0.342 29.288 29.700 -0.117 0.000 0.774 101 E HN 0.358 nan 8.360 nan 0.000 0.506 102 K N 0.673 121.042 120.400 -0.051 0.000 2.414 102 K HA 0.060 4.390 4.320 0.017 0.000 0.204 102 K C -0.170 176.430 176.600 0.001 0.000 1.026 102 K CA -0.156 56.119 56.287 -0.019 0.000 1.108 102 K CB 0.597 33.092 32.500 -0.009 0.000 0.855 102 K HN 0.023 nan 8.250 nan 0.000 0.517 103 D N 3.372 123.773 120.400 0.002 0.000 2.363 103 D HA 0.007 4.657 4.640 0.017 0.000 0.263 103 D C -1.435 174.872 176.300 0.011 0.000 1.258 103 D CA -1.522 52.492 54.000 0.024 0.000 0.907 103 D CB 1.383 42.207 40.800 0.039 0.000 1.107 103 D HN 0.021 nan 8.370 nan 0.000 0.495 104 P HA -0.079 nan 4.420 nan 0.000 0.229 104 P C 1.213 178.517 177.300 0.007 0.000 1.160 104 P CA 0.304 63.408 63.100 0.008 0.000 0.777 104 P CB 0.708 32.414 31.700 0.009 0.000 0.814 105 V N 0.150 120.070 119.914 0.011 0.000 2.599 105 V HA 0.076 4.207 4.120 0.017 0.000 0.237 105 V C 2.784 178.884 176.094 0.009 0.000 1.081 105 V CA 1.026 63.331 62.300 0.009 0.000 1.107 105 V CB -0.877 30.953 31.823 0.011 0.000 0.808 105 V HN -0.021 nan 8.190 nan 0.000 0.486 106 R N 1.442 121.950 120.500 0.014 0.000 2.115 106 R HA 0.005 4.356 4.340 0.017 0.000 0.226 106 R C 2.099 178.401 176.300 0.004 0.000 1.100 106 R CA 1.619 57.728 56.100 0.015 0.000 0.980 106 R CB -1.192 29.125 30.300 0.028 0.000 0.875 106 R HN 0.452 nan 8.270 nan 0.000 0.445 107 G N 0.949 109.747 108.800 -0.003 0.000 2.514 107 G HA2 -0.216 3.754 3.960 0.017 0.000 0.217 107 G HA3 -0.216 3.754 3.960 0.017 0.000 0.217 107 G C -0.888 174.005 174.900 -0.011 0.000 1.198 107 G CA 0.771 45.861 45.100 -0.018 0.000 0.780 107 G HN 0.358 nan 8.290 nan 0.000 0.565 108 P HA -0.101 nan 4.420 nan 0.000 0.216 108 P C 1.927 179.227 177.300 0.000 0.000 1.150 108 P CA 1.360 64.458 63.100 -0.003 0.000 0.843 108 P CB -0.079 31.619 31.700 -0.003 0.000 0.787 109 Q N -0.880 118.921 119.800 0.001 0.000 2.084 109 Q HA -0.110 4.240 4.340 0.017 0.000 0.202 109 Q C 2.086 178.090 176.000 0.006 0.000 0.978 109 Q CA 1.286 57.089 55.803 0.001 0.000 0.844 109 Q CB -0.698 28.041 28.738 0.001 0.000 0.898 109 Q HN 0.135 nan 8.270 nan 0.000 0.426 110 V N 0.512 120.433 119.914 0.011 0.000 2.244 110 V HA -0.252 3.879 4.120 0.017 0.000 0.244 110 V C 2.186 178.303 176.094 0.038 0.000 1.042 110 V CA 1.397 63.713 62.300 0.026 0.000 1.006 110 V CB -0.384 31.448 31.823 0.016 0.000 0.641 110 V HN 0.415 nan 8.190 nan 0.000 0.446 111 M N -0.070 119.544 119.600 0.023 0.000 2.213 111 M HA -0.091 4.399 4.480 0.017 0.000 0.263 111 M C 2.281 178.609 176.300 0.046 0.000 1.062 111 M CA 1.918 57.238 55.300 0.034 0.000 1.105 111 M CB -1.598 31.009 32.600 0.012 0.000 1.385 111 M HN 0.416 nan 8.290 nan 0.000 0.417 112 A N -0.126 122.709 122.820 0.026 0.000 1.898 112 A HA 0.061 4.391 4.320 0.017 0.000 0.216 112 A C 2.413 180.007 177.584 0.017 0.000 1.181 112 A CA 1.846 53.893 52.037 0.017 0.000 0.620 112 A CB -0.818 18.182 19.000 0.000 0.000 0.819 112 A HN 0.454 nan 8.150 nan 0.000 0.442 113 A N -0.567 122.262 122.820 0.016 0.000 1.930 113 A HA 0.037 4.368 4.320 0.017 0.000 0.217 113 A C 2.198 179.811 177.584 0.049 0.000 1.175 113 A CA 1.687 53.723 52.037 -0.000 0.000 0.627 113 A CB -0.790 18.200 19.000 -0.017 0.000 0.815 113 A HN 0.353 nan 8.150 nan 0.000 0.443 114 V N 0.005 119.997 119.914 0.131 0.000 2.358 114 V HA -0.280 3.851 4.120 0.017 0.000 0.246 114 V C 2.747 179.015 176.094 0.291 0.000 1.047 114 V CA 2.335 64.803 62.300 0.280 0.000 1.035 114 V CB -0.750 31.236 31.823 0.271 0.000 0.658 114 V HN 0.750 nan 8.190 nan 0.000 0.452 115 Q N 1.215 121.117 119.800 0.171 0.000 2.045 115 Q HA -0.273 4.077 4.340 0.017 0.000 0.206 115 Q C 2.207 178.225 176.000 0.031 0.000 0.991 115 Q CA 2.523 58.391 55.803 0.108 0.000 0.851 115 Q CB -0.497 28.273 28.738 0.055 0.000 0.911 115 Q HN 0.608 nan 8.270 nan 0.000 0.418 116 K N -0.793 119.610 120.400 0.006 0.000 2.057 116 K HA -0.154 4.176 4.320 0.017 0.000 0.207 116 K C 2.017 178.577 176.600 -0.066 0.000 1.049 116 K CA 1.317 57.576 56.287 -0.046 0.000 0.931 116 K CB -0.359 32.103 32.500 -0.063 0.000 0.714 116 K HN 0.321 nan 8.250 nan 0.000 0.440 117 L N 1.022 122.221 121.223 -0.041 0.000 2.046 117 L HA -0.031 4.319 4.340 0.017 0.000 0.208 117 L C 2.139 178.975 176.870 -0.055 0.000 1.077 117 L CA 2.332 57.132 54.840 -0.067 0.000 0.747 117 L CB -1.115 40.882 42.059 -0.104 0.000 0.896 117 L HN 0.309 nan 8.230 nan 0.000 0.432 118 G N -1.252 107.522 108.800 -0.043 0.000 2.469 118 G HA2 -0.292 3.678 3.960 0.017 0.000 0.219 118 G HA3 -0.292 3.678 3.960 0.017 0.000 0.219 118 G C 1.435 176.119 174.900 -0.360 0.000 1.150 118 G CA 0.720 45.522 45.100 -0.497 0.000 0.763 118 G HN 0.449 nan 8.290 nan 0.000 0.561 119 Q N 0.020 119.691 119.800 -0.216 0.000 2.079 119 Q HA 0.076 4.426 4.340 0.017 0.000 0.200 119 Q C 2.826 178.748 176.000 -0.131 0.000 0.974 119 Q CA 0.673 56.379 55.803 -0.161 0.000 0.840 119 Q CB -0.472 28.195 28.738 -0.118 0.000 0.898 119 Q HN 0.519 nan 8.270 nan 0.000 0.430 120 L N 0.106 121.263 121.223 -0.111 0.000 2.042 120 L HA -0.195 4.155 4.340 0.017 0.000 0.210 120 L C 2.358 179.218 176.870 -0.017 0.000 1.076 120 L CA 0.955 55.749 54.840 -0.076 0.000 0.749 120 L CB -0.479 41.580 42.059 0.000 0.000 0.893 120 L HN 0.175 nan 8.230 nan 0.000 0.432 121 L N -0.780 120.407 121.223 -0.060 0.000 2.201 121 L HA -0.153 4.197 4.340 0.017 0.000 0.212 121 L C 2.689 179.555 176.870 -0.008 0.000 1.105 121 L CA 0.899 55.649 54.840 -0.149 0.000 0.775 121 L CB -0.650 41.164 42.059 -0.407 0.000 0.913 121 L HN 0.241 nan 8.230 nan 0.000 0.440 122 A N -0.485 122.300 122.820 -0.059 0.000 2.016 122 A HA -0.086 4.245 4.320 0.017 0.000 0.217 122 A C 2.180 179.751 177.584 -0.021 0.000 1.162 122 A CA 1.768 53.785 52.037 -0.032 0.000 0.662 122 A CB -0.386 18.555 19.000 -0.098 0.000 0.812 122 A HN 0.507 nan 8.150 nan 0.000 0.450 123 T N -3.389 111.133 114.554 -0.054 0.000 3.478 123 T HA 0.134 4.494 4.350 0.017 0.000 0.223 123 T C 1.812 176.448 174.700 -0.107 0.000 0.958 123 T CA 0.743 62.800 62.100 -0.072 0.000 1.324 123 T CB -0.348 68.463 68.868 -0.096 0.000 1.262 123 T HN 0.166 nan 8.240 nan 0.000 0.379 124 K N 0.184 120.451 120.400 -0.223 0.000 2.103 124 K HA -0.081 4.249 4.320 0.017 0.000 0.207 124 K C 0.814 177.144 176.600 -0.450 0.000 1.048 124 K CA 1.437 57.470 56.287 -0.424 0.000 0.930 124 K CB -0.180 31.880 32.500 -0.734 0.000 0.716 124 K HN 0.550 nan 8.250 nan 0.000 0.444 125 Y N 0.872 121.146 120.300 -0.043 0.000 2.681 125 Y HA 0.227 4.786 4.550 0.015 0.000 0.267 125 Y C -0.116 175.870 175.900 0.142 0.000 1.166 125 Y CA -0.574 57.533 58.100 0.010 0.000 1.209 125 Y CB 0.054 38.455 38.460 -0.099 0.000 1.161 125 Y HN 0.077 nan 8.280 nan 0.000 0.534 126 Q N 0.890 120.808 119.800 0.196 0.000 2.308 126 Q HA 0.196 4.546 4.340 0.017 0.000 0.313 126 Q C 1.186 177.289 176.000 0.171 0.000 1.075 126 Q CA 1.644 57.560 55.803 0.188 0.000 0.995 126 Q CB 0.105 28.893 28.738 0.083 0.000 1.107 126 Q HN 0.816 nan 8.270 nan 0.000 0.380 127 G N 3.172 112.052 108.800 0.133 0.000 2.213 127 G HA2 -0.365 3.605 3.960 0.017 0.000 0.226 127 G HA3 -0.365 3.605 3.960 0.017 0.000 0.226 127 G C 0.246 175.128 174.900 -0.030 0.000 0.992 127 G CA 0.333 45.447 45.100 0.023 0.000 0.632 127 G HN 0.913 nan 8.290 nan 0.000 0.511 128 Y N 1.794 122.091 120.300 -0.005 0.000 2.241 128 Y HA -0.002 4.558 4.550 0.016 0.000 0.286 128 Y C 1.888 177.716 175.900 -0.121 0.000 1.166 128 Y CA 1.743 59.807 58.100 -0.060 0.000 1.203 128 Y CB -0.273 38.146 38.460 -0.068 0.000 0.977 128 Y HN 0.314 nan 8.280 nan 0.000 0.529 129 D N 1.009 120.804 120.400 -1.008 0.000 2.342 129 D HA 0.214 4.864 4.640 0.017 0.000 0.221 129 D C 0.618 176.658 176.300 -0.432 0.000 1.101 129 D CA 0.236 53.752 54.000 -0.807 0.000 0.837 129 D CB -0.464 39.728 40.800 -1.013 0.000 0.938 129 D HN 0.483 nan 8.370 nan 0.000 0.508 130 A N 0.938 123.544 122.820 -0.355 0.000 2.531 130 A HA 0.019 4.349 4.320 0.017 0.000 0.236 130 A C 0.656 178.023 177.584 -0.362 0.000 1.062 130 A CA -0.299 51.554 52.037 -0.306 0.000 0.760 130 A CB -0.037 18.790 19.000 -0.289 0.000 0.995 130 A HN 0.343 nan 8.150 nan 0.000 0.501 131 N N 1.205 119.683 118.700 -0.369 0.000 2.492 131 N HA 0.355 5.105 4.740 0.017 0.000 0.260 131 N C 0.672 175.987 175.510 -0.325 0.000 1.215 131 N CA 1.495 54.326 53.050 -0.364 0.000 0.923 131 N CB 0.419 38.526 38.487 -0.633 0.000 1.092 131 N HN 1.500 nan 8.380 nan 0.000 0.448 132 G N 2.343 111.028 108.800 -0.192 0.000 2.796 132 G HA2 -0.220 3.750 3.960 0.017 0.000 0.226 132 G HA3 -0.220 3.750 3.960 0.017 0.000 0.226 132 G C -0.165 174.378 174.900 -0.595 0.000 1.381 132 G CA -0.239 44.799 45.100 -0.104 0.000 0.867 132 G HN 0.879 nan 8.290 nan 0.000 0.552 133 H N -0.104 118.839 119.070 -0.212 0.000 2.785 133 H HA 0.143 4.709 4.556 0.017 0.000 0.268 133 H C 1.724 177.001 175.328 -0.085 0.000 1.153 133 H CA 0.794 56.661 56.048 -0.302 0.000 1.111 133 H CB 0.240 29.516 29.762 -0.811 0.000 1.633 133 H HN 0.666 nan 8.280 nan 0.000 0.576 134 Y N 0.755 121.154 120.300 0.165 0.000 2.439 134 Y HA 0.055 4.614 4.550 0.015 0.000 0.292 134 Y C -0.011 175.949 175.900 0.100 0.000 1.130 134 Y CA -0.239 57.960 58.100 0.164 0.000 1.254 134 Y CB -0.836 37.729 38.460 0.174 0.000 1.000 134 Y HN -0.113 nan 8.280 nan 0.000 0.554 135 N N 2.416 121.005 118.700 -0.185 0.000 2.406 135 N HA 0.079 4.829 4.740 0.017 0.000 0.251 135 N C -0.814 174.692 175.510 -0.007 0.000 1.069 135 N CA -0.518 52.495 53.050 -0.063 0.000 0.947 135 N CB 0.742 39.139 38.487 -0.151 0.000 1.111 135 N HN 0.188 nan 8.380 nan 0.000 0.497 136 K N 3.162 123.607 120.400 0.074 0.000 2.419 136 K HA 0.036 4.367 4.320 0.017 0.000 0.282 136 K C 0.192 176.862 176.600 0.115 0.000 1.056 136 K CA -0.469 55.891 56.287 0.120 0.000 1.035 136 K CB 0.236 32.809 32.500 0.122 0.000 0.921 136 K HN 0.403 nan 8.250 nan 0.000 0.472 137 V N 1.974 121.980 119.914 0.153 0.000 3.264 137 V HA 0.102 4.232 4.120 0.017 0.000 0.304 137 V C 0.751 176.959 176.094 0.191 0.000 1.086 137 V CA -0.720 61.669 62.300 0.148 0.000 1.090 137 V CB 0.767 32.651 31.823 0.101 0.000 1.112 137 V HN 0.803 nan 8.190 nan 0.000 0.472 138 H N 1.805 120.959 119.070 0.140 0.000 2.972 138 H HA -0.003 4.565 4.556 0.020 0.000 0.343 138 H C 1.519 176.931 175.328 0.141 0.000 1.054 138 H CA 1.126 57.280 56.048 0.178 0.000 1.412 138 H CB 0.984 30.949 29.762 0.339 0.000 1.385 138 H HN 1.029 nan 8.280 nan 0.000 0.600 139 E N 2.905 123.189 120.200 0.140 0.000 2.130 139 E HA -0.256 4.104 4.350 0.017 0.000 0.196 139 E C 0.691 177.471 176.600 0.300 0.000 0.998 139 E CA 1.642 58.156 56.400 0.189 0.000 0.806 139 E CB 0.036 29.781 29.700 0.075 0.000 0.738 139 E HN 0.587 nan 8.360 nan 0.000 0.459 140 D N 1.189 121.942 120.400 0.589 0.000 2.149 140 D HA -0.113 4.537 4.640 0.017 0.000 0.198 140 D C 2.051 178.461 176.300 0.183 0.000 0.990 140 D CA 0.952 55.166 54.000 0.356 0.000 0.839 140 D CB -0.203 40.799 40.800 0.336 0.000 0.948 140 D HN 0.289 nan 8.370 nan 0.000 0.460 141 L N -0.047 121.170 121.223 -0.009 0.000 2.551 141 L HA 0.022 4.372 4.340 0.017 0.000 0.228 141 L C 2.133 178.803 176.870 -0.332 0.000 1.153 141 L CA 0.339 54.964 54.840 -0.360 0.000 0.851 141 L CB -0.261 41.578 42.059 -0.368 0.000 0.959 141 L HN 0.004 nan 8.230 nan 0.000 0.451 142 M N -0.798 118.692 119.600 -0.184 0.000 2.541 142 M HA 0.076 4.567 4.480 0.017 0.000 0.252 142 M C 0.531 176.767 176.300 -0.107 0.000 1.125 142 M CA 0.532 55.672 55.300 -0.266 0.000 1.091 142 M CB 0.102 32.690 32.600 -0.021 0.000 1.420 142 M HN 0.115 nan 8.290 nan 0.000 0.486 143 L N 0.972 122.180 121.223 -0.026 0.000 2.436 143 L HA 0.260 4.611 4.340 0.017 0.000 0.265 143 L C -2.075 174.817 176.870 0.037 0.000 1.168 143 L CA -2.089 52.773 54.840 0.037 0.000 0.815 143 L CB -0.200 41.902 42.059 0.072 0.000 1.109 143 L HN -0.247 nan 8.230 nan 0.000 0.462 144 P HA -0.138 nan 4.420 nan 0.000 0.264 144 P C 0.295 177.668 177.300 0.120 0.000 1.179 144 P CA 0.213 63.395 63.100 0.136 0.000 0.763 144 P CB 0.303 32.096 31.700 0.156 0.000 0.806 145 F N 3.151 123.060 119.950 -0.067 0.000 2.120 145 F HA -0.267 4.270 4.527 0.016 0.000 0.300 145 F C 1.753 177.451 175.800 -0.171 0.000 1.095 145 F CA 1.972 59.815 58.000 -0.262 0.000 1.249 145 F CB -0.464 38.163 39.000 -0.622 0.000 0.995 145 F HN 0.298 nan 8.300 nan 0.000 0.480 146 D N 0.101 120.471 120.400 -0.049 0.000 2.144 146 D HA -0.163 4.487 4.640 0.017 0.000 0.199 146 D C 2.189 178.411 176.300 -0.131 0.000 0.984 146 D CA 1.497 55.438 54.000 -0.098 0.000 0.834 146 D CB -0.249 40.616 40.800 0.109 0.000 0.955 146 D HN 0.510 nan 8.370 nan 0.000 0.465 147 E N -0.470 119.700 120.200 -0.050 0.000 2.107 147 E HA -0.121 4.239 4.350 0.017 0.000 0.191 147 E C 1.949 178.479 176.600 -0.116 0.000 0.982 147 E CA 0.206 56.573 56.400 -0.055 0.000 0.809 147 E CB -0.193 29.512 29.700 0.008 0.000 0.756 147 E HN 0.270 nan 8.360 nan 0.000 0.459 148 F N 1.935 121.719 119.950 -0.277 0.000 2.095 148 F HA -0.212 4.325 4.527 0.016 0.000 0.298 148 F C 1.889 177.417 175.800 -0.454 0.000 1.104 148 F CA 1.371 59.155 58.000 -0.361 0.000 1.232 148 F CB -0.157 38.581 39.000 -0.436 0.000 0.987 148 F HN -0.102 nan 8.300 nan 0.000 0.475 149 L N 0.149 120.978 121.223 -0.656 0.000 2.017 149 L HA -0.203 4.148 4.340 0.017 0.000 0.208 149 L C 2.883 179.461 176.870 -0.486 0.000 1.073 149 L CA 1.257 55.670 54.840 -0.710 0.000 0.745 149 L CB -1.352 40.292 42.059 -0.691 0.000 0.894 149 L HN 0.295 nan 8.230 nan 0.000 0.432 150 A N -0.012 122.607 122.820 -0.336 0.000 1.902 150 A HA -0.227 4.104 4.320 0.017 0.000 0.217 150 A C 2.217 179.665 177.584 -0.226 0.000 1.181 150 A CA 1.567 53.470 52.037 -0.223 0.000 0.623 150 A CB -0.705 18.212 19.000 -0.139 0.000 0.818 150 A HN 0.325 nan 8.150 nan 0.000 0.443 151 L N 0.345 121.412 121.223 -0.260 0.000 2.081 151 L HA -0.158 4.192 4.340 0.017 0.000 0.212 151 L C 1.344 178.055 176.870 -0.265 0.000 1.080 151 L CA 2.064 56.766 54.840 -0.229 0.000 0.754 151 L CB -0.504 41.420 42.059 -0.225 0.000 0.893 151 L HN 0.381 nan 8.230 nan 0.000 0.433 152 N N -0.319 118.146 118.700 -0.392 0.000 2.280 152 N HA 0.120 4.870 4.740 0.017 0.000 0.192 152 N C 1.052 176.399 175.510 -0.273 0.000 1.109 152 N CA 0.830 53.665 53.050 -0.358 0.000 0.855 152 N CB 0.384 38.556 38.487 -0.525 0.000 0.974 152 N HN 0.473 nan 8.380 nan 0.000 0.482 153 G N 0.590 109.246 108.800 -0.239 0.000 2.198 153 G HA2 -0.280 3.690 3.960 0.017 0.000 0.260 153 G HA3 -0.280 3.690 3.960 0.017 0.000 0.260 153 G C 0.514 175.306 174.900 -0.180 0.000 1.025 153 G CA 0.261 45.255 45.100 -0.177 0.000 0.769 153 G HN 0.443 nan 8.290 nan 0.000 0.507 154 C N -0.230 118.923 119.300 -0.245 0.000 2.863 154 C HA 0.386 4.857 4.460 0.017 0.000 0.284 154 C C 2.070 176.923 174.990 -0.229 0.000 1.426 154 C CA 0.026 58.902 59.018 -0.237 0.000 1.782 154 C CB -0.232 27.316 27.740 -0.321 0.000 2.554 154 C HN 0.654 nan 8.230 nan 0.000 0.566 155 E N 2.392 122.477 120.200 -0.192 0.000 2.086 155 E HA -0.258 4.103 4.350 0.017 0.000 0.205 155 E C 2.261 178.814 176.600 -0.078 0.000 1.027 155 E CA 2.056 58.368 56.400 -0.146 0.000 0.830 155 E CB -0.220 29.426 29.700 -0.089 0.000 0.751 155 E HN 0.660 nan 8.360 nan 0.000 0.456 156 A N 0.624 123.417 122.820 -0.045 0.000 2.070 156 A HA -0.070 4.260 4.320 0.017 0.000 0.220 156 A C 2.289 179.898 177.584 0.043 0.000 1.159 156 A CA 1.535 53.576 52.037 0.007 0.000 0.656 156 A CB -0.705 18.297 19.000 0.004 0.000 0.800 156 A HN 0.294 nan 8.150 nan 0.000 0.453 157 A N 1.027 123.858 122.820 0.019 0.000 2.024 157 A HA -0.197 4.133 4.320 0.017 0.000 0.220 157 A C 2.153 179.884 177.584 0.245 0.000 1.164 157 A CA 1.576 53.686 52.037 0.122 0.000 0.643 157 A CB -0.598 18.404 19.000 0.002 0.000 0.806 157 A HN 0.773 nan 8.150 nan 0.000 0.451 158 R N -0.210 120.384 120.500 0.156 0.000 2.139 158 R HA -0.200 4.150 4.340 0.017 0.000 0.243 158 R C 0.935 177.478 176.300 0.404 0.000 1.145 158 R CA 1.891 58.197 56.100 0.343 0.000 0.976 158 R CB -0.805 29.683 30.300 0.313 0.000 0.866 158 R HN 0.301 nan 8.270 nan 0.000 0.449 159 D N 0.885 121.427 120.400 0.238 0.000 2.144 159 D HA -0.133 4.518 4.640 0.017 0.000 0.199 159 D C 1.760 178.123 176.300 0.105 0.000 0.984 159 D CA 0.964 55.055 54.000 0.152 0.000 0.834 159 D CB -0.069 40.773 40.800 0.070 0.000 0.955 159 D HN 0.199 nan 8.370 nan 0.000 0.465 160 L N -0.880 120.421 121.223 0.130 0.000 2.127 160 L HA 0.037 4.387 4.340 0.017 0.000 0.203 160 L C 1.879 178.739 176.870 -0.017 0.000 1.080 160 L CA 1.193 56.030 54.840 -0.004 0.000 0.768 160 L CB -0.310 41.709 42.059 -0.065 0.000 0.924 160 L HN 0.157 nan 8.230 nan 0.000 0.444 161 W N -0.574 120.740 121.300 0.024 0.000 2.467 161 W HA -0.109 4.562 4.660 0.018 0.000 0.275 161 W C 2.422 179.045 176.519 0.174 0.000 1.239 161 W CA 1.138 58.492 57.345 0.014 0.000 1.266 161 W CB 0.030 29.488 29.460 -0.004 0.000 1.112 161 W HN 0.237 nan 8.180 nan 0.000 0.576 162 I N 1.117 121.976 120.570 0.482 0.000 2.286 162 I HA -0.358 3.822 4.170 0.017 0.000 0.248 162 I C 1.976 178.150 176.117 0.096 0.000 1.115 162 I CA 1.460 62.885 61.300 0.208 0.000 1.392 162 I CB -0.287 37.799 38.000 0.143 0.000 1.065 162 I HN -0.134 nan 8.210 nan 0.000 0.418 163 N N 1.378 120.115 118.700 0.062 0.000 2.084 163 N HA -0.087 4.663 4.740 0.017 0.000 0.190 163 N C -1.231 174.284 175.510 0.007 0.000 1.030 163 N CA 1.492 54.591 53.050 0.081 0.000 0.849 163 N CB -1.816 36.665 38.487 -0.010 0.000 1.012 163 N HN 0.394 nan 8.380 nan 0.000 0.423 164 P HA 0.083 nan 4.420 nan 0.000 0.257 164 P C 0.464 177.372 177.300 -0.652 0.000 1.325 164 P CA 0.263 62.695 63.100 -1.113 0.000 0.850 164 P CB -0.204 30.480 31.700 -1.693 0.000 1.324 165 F N 0.198 120.009 119.950 -0.231 0.000 2.515 165 F HA 0.113 4.649 4.527 0.016 0.000 0.267 165 F C 2.182 178.022 175.800 0.067 0.000 0.923 165 F CA 0.929 58.973 58.000 0.073 0.000 1.107 165 F CB -0.444 38.577 39.000 0.034 0.000 1.175 165 F HN -0.324 nan 8.300 nan 0.000 0.742 166 T N 0.931 115.505 114.554 0.033 0.000 2.708 166 T HA -0.123 4.237 4.350 0.017 0.000 0.266 166 T C 2.029 176.647 174.700 -0.137 0.000 1.037 166 T CA 1.460 63.445 62.100 -0.190 0.000 1.146 166 T CB -0.812 67.876 68.868 -0.300 0.000 0.865 166 T HN 0.339 nan 8.240 nan 0.000 0.435 167 A N 0.886 123.738 122.820 0.053 0.000 2.019 167 A HA 0.011 4.342 4.320 0.017 0.000 0.219 167 A C 1.526 179.180 177.584 0.117 0.000 1.164 167 A CA 1.108 53.229 52.037 0.140 0.000 0.644 167 A CB -0.802 18.358 19.000 0.265 0.000 0.805 167 A HN 0.468 nan 8.150 nan 0.000 0.449 168 F N -0.368 119.429 119.950 -0.255 0.000 2.769 168 F HA 0.341 4.878 4.527 0.017 0.000 0.304 168 F C 1.850 176.941 175.800 -1.181 0.000 1.158 168 F CA 0.120 57.864 58.000 -0.426 0.000 1.398 168 F CB -0.403 38.493 39.000 -0.174 0.000 1.094 168 F HN 0.366 nan 8.300 nan 0.000 0.553 169 G N -1.165 106.926 108.800 -1.182 0.000 2.175 169 G HA2 -0.369 3.601 3.960 0.017 0.000 0.244 169 G HA3 -0.369 3.601 3.960 0.017 0.000 0.244 169 G C 0.757 175.144 174.900 -0.855 0.000 0.982 169 G CA 0.084 44.068 45.100 -1.860 0.000 0.641 169 G HN 0.373 nan 8.290 nan 0.000 0.527 170 Y N 1.370 121.321 120.300 -0.581 0.000 2.529 170 Y HA 0.409 4.969 4.550 0.017 0.000 0.290 170 Y C 2.002 177.712 175.900 -0.316 0.000 1.177 170 Y CA 0.967 58.633 58.100 -0.723 0.000 1.305 170 Y CB -0.153 37.249 38.460 -1.762 0.000 1.047 170 Y HN 1.209 nan 8.280 nan 0.000 0.522 171 G N -0.465 108.274 108.800 -0.102 0.000 2.627 171 G HA2 -0.211 3.759 3.960 0.017 0.000 0.214 171 G HA3 -0.211 3.759 3.960 0.017 0.000 0.214 171 G C -1.268 173.639 174.900 0.013 0.000 1.331 171 G CA -0.868 44.278 45.100 0.076 0.000 0.891 171 G HN 0.371 nan 8.290 nan 0.000 0.539 172 H N -1.170 118.069 119.070 0.282 0.000 2.492 172 H HA 0.603 5.169 4.556 0.016 0.000 0.345 172 H C 0.854 176.395 175.328 0.355 0.000 1.136 172 H CA -0.633 55.564 56.048 0.248 0.000 1.202 172 H CB 1.196 31.169 29.762 0.351 0.000 1.524 172 H HN 0.373 nan 8.280 nan 0.000 0.506 173 F N 0.617 120.789 119.950 0.369 0.000 2.365 173 F HA -0.179 4.358 4.527 0.017 0.000 0.300 173 F C 2.012 177.966 175.800 0.257 0.000 1.090 173 F CA 0.426 58.594 58.000 0.280 0.000 1.408 173 F CB 0.254 39.426 39.000 0.287 0.000 1.060 173 F HN 0.714 nan 8.300 nan 0.000 0.534 174 D N 0.694 121.369 120.400 0.459 0.000 2.263 174 D HA -0.211 4.439 4.640 0.017 0.000 0.208 174 D C 0.957 177.423 176.300 0.276 0.000 0.971 174 D CA 1.775 55.973 54.000 0.331 0.000 0.867 174 D CB -0.552 40.450 40.800 0.338 0.000 0.929 174 D HN 0.507 nan 8.370 nan 0.000 0.492 175 N N -0.613 118.263 118.700 0.293 0.000 2.272 175 N HA 0.009 4.759 4.740 0.017 0.000 0.228 175 N C -0.117 175.542 175.510 0.249 0.000 1.206 175 N CA -0.280 52.903 53.050 0.222 0.000 0.855 175 N CB 0.416 38.988 38.487 0.141 0.000 1.248 175 N HN -0.106 nan 8.380 nan 0.000 0.476 176 V N 3.112 123.216 119.914 0.318 0.000 2.446 176 V HA 0.277 4.407 4.120 0.017 0.000 0.276 176 V C -2.105 174.172 176.094 0.306 0.000 1.030 176 V CA -1.214 61.292 62.300 0.344 0.000 1.033 176 V CB 0.538 32.641 31.823 0.467 0.000 0.993 176 V HN 0.161 nan 8.190 nan 0.000 0.477 177 P HA 0.049 nan 4.420 nan 0.000 0.266 177 P C 0.657 177.972 177.300 0.025 0.000 1.195 177 P CA 0.178 63.351 63.100 0.121 0.000 0.768 177 P CB 0.723 32.425 31.700 0.003 0.000 0.838 178 A N 4.210 126.947 122.820 -0.138 0.000 1.986 178 A HA -0.220 4.110 4.320 0.017 0.000 0.220 178 A C 2.154 179.502 177.584 -0.393 0.000 1.171 178 A CA 2.192 54.053 52.037 -0.293 0.000 0.640 178 A CB -1.573 16.982 19.000 -0.742 0.000 0.811 178 A HN 0.564 nan 8.150 nan 0.000 0.451 179 A N -0.953 121.624 122.820 -0.405 0.000 1.892 179 A HA -0.170 4.160 4.320 0.017 0.000 0.218 179 A C 2.076 179.533 177.584 -0.212 0.000 1.188 179 A CA 1.884 53.698 52.037 -0.372 0.000 0.631 179 A CB -0.874 17.788 19.000 -0.563 0.000 0.822 179 A HN 0.607 nan 8.150 nan 0.000 0.447 180 Y N -0.298 120.038 120.300 0.060 0.000 2.133 180 Y HA -0.136 4.425 4.550 0.017 0.000 0.287 180 Y C 2.674 178.461 175.900 -0.188 0.000 1.134 180 Y CA 1.269 59.477 58.100 0.181 0.000 1.133 180 Y CB -0.944 37.844 38.460 0.547 0.000 0.987 180 Y HN 0.076 nan 8.280 nan 0.000 0.502 181 V N 0.088 119.912 119.914 -0.151 0.000 2.392 181 V HA -0.283 3.847 4.120 0.017 0.000 0.249 181 V C 2.066 177.880 176.094 -0.467 0.000 1.059 181 V CA 1.782 63.752 62.300 -0.550 0.000 1.051 181 V CB -0.724 30.304 31.823 -1.325 0.000 0.658 181 V HN 0.386 nan 8.190 nan 0.000 0.455 182 L N -1.254 119.757 121.223 -0.354 0.000 2.477 182 L HA 0.053 4.403 4.340 0.017 0.000 0.220 182 L C 2.334 179.192 176.870 -0.020 0.000 1.106 182 L CA 0.641 55.407 54.840 -0.122 0.000 0.851 182 L CB -0.305 41.678 42.059 -0.127 0.000 0.994 182 L HN 0.229 nan 8.230 nan 0.000 0.462 183 K N -0.668 119.633 120.400 -0.165 0.000 2.116 183 K HA -0.150 4.181 4.320 0.017 0.000 0.203 183 K C 1.977 178.447 176.600 -0.217 0.000 1.052 183 K CA 1.150 57.311 56.287 -0.209 0.000 0.952 183 K CB -0.095 32.268 32.500 -0.229 0.000 0.729 183 K HN 0.118 nan 8.250 nan 0.000 0.446 184 Y N 1.457 121.404 120.300 -0.588 0.000 2.117 184 Y HA -0.016 4.544 4.550 0.016 0.000 0.277 184 Y C 0.788 176.495 175.900 -0.321 0.000 1.104 184 Y CA 1.053 58.746 58.100 -0.678 0.000 1.089 184 Y CB -0.457 37.089 38.460 -1.524 0.000 0.999 184 Y HN -0.165 nan 8.280 nan 0.000 0.480 185 L N 3.392 124.172 121.223 -0.739 0.000 2.583 185 L HA 0.171 4.521 4.340 0.017 0.000 0.239 185 L C -0.329 176.507 176.870 -0.055 0.000 1.347 185 L CA -0.410 54.065 54.840 -0.608 0.000 1.246 185 L CB -1.231 40.375 42.059 -0.755 0.000 1.496 185 L HN 0.392 nan 8.230 nan 0.000 0.413 186 D N -1.426 118.967 120.400 -0.011 0.000 2.354 186 D HA -0.144 4.506 4.640 0.017 0.000 0.238 186 D C 1.146 177.597 176.300 0.251 0.000 1.250 186 D CA -0.309 53.828 54.000 0.228 0.000 0.911 186 D CB 0.681 41.533 40.800 0.087 0.000 1.163 186 D HN 0.107 nan 8.370 nan 0.000 0.456 187 F N 0.674 120.793 119.950 0.282 0.000 2.095 187 F HA -0.187 4.350 4.527 0.017 0.000 0.298 187 F C 2.049 177.876 175.800 0.044 0.000 1.104 187 F CA 1.377 59.500 58.000 0.205 0.000 1.232 187 F CB -0.153 38.974 39.000 0.211 0.000 0.987 187 F HN 0.223 nan 8.300 nan 0.000 0.475 188 V N -0.703 119.325 119.914 0.190 0.000 2.427 188 V HA -0.281 3.849 4.120 0.017 0.000 0.248 188 V C 2.249 178.287 176.094 -0.093 0.000 1.051 188 V CA 2.290 64.621 62.300 0.050 0.000 1.048 188 V CB -0.979 30.896 31.823 0.086 0.000 0.666 188 V HN 0.392 nan 8.190 nan 0.000 0.456 189 T N -0.135 114.370 114.554 -0.083 0.000 2.746 189 T HA -0.251 4.110 4.350 0.017 0.000 0.267 189 T C 1.889 176.490 174.700 -0.166 0.000 1.039 189 T CA 2.074 64.112 62.100 -0.103 0.000 1.142 189 T CB -0.319 68.514 68.868 -0.059 0.000 0.866 189 T HN 0.341 nan 8.240 nan 0.000 0.444 190 M N 0.894 120.266 119.600 -0.380 0.000 2.108 190 M HA -0.027 4.463 4.480 0.017 0.000 0.261 190 M C 1.935 177.919 176.300 -0.528 0.000 1.066 190 M CA 1.552 56.450 55.300 -0.670 0.000 1.107 190 M CB -0.478 31.380 32.600 -1.236 0.000 1.356 190 M HN 0.052 nan 8.290 nan 0.000 0.406 191 M N -0.857 118.441 119.600 -0.504 0.000 2.117 191 M HA -0.122 4.368 4.480 0.017 0.000 0.262 191 M C 2.277 178.430 176.300 -0.246 0.000 1.065 191 M CA 1.497 56.569 55.300 -0.382 0.000 1.114 191 M CB -1.674 30.735 32.600 -0.319 0.000 1.361 191 M HN 0.286 nan 8.290 nan 0.000 0.408 192 S N 0.249 115.815 115.700 -0.224 0.000 2.368 192 S HA -0.097 4.383 4.470 0.017 0.000 0.225 192 S C 1.809 176.241 174.600 -0.280 0.000 1.030 192 S CA 1.143 59.195 58.200 -0.247 0.000 0.999 192 S CB -0.409 62.606 63.200 -0.307 0.000 0.844 192 S HN 0.307 nan 8.310 nan 0.000 0.459 193 F N 1.839 121.601 119.950 -0.314 0.000 2.075 193 F HA -0.152 4.385 4.527 0.017 0.000 0.297 193 F C 2.620 178.254 175.800 -0.276 0.000 1.113 193 F CA 1.115 58.935 58.000 -0.300 0.000 1.218 193 F CB -0.719 38.051 39.000 -0.384 0.000 0.984 193 F HN 0.177 nan 8.300 nan 0.000 0.472 194 A N -0.541 122.209 122.820 -0.117 0.000 1.948 194 A HA -0.279 4.051 4.320 0.017 0.000 0.220 194 A C 2.125 179.632 177.584 -0.129 0.000 1.177 194 A CA 2.022 53.963 52.037 -0.160 0.000 0.636 194 A CB -0.754 18.106 19.000 -0.234 0.000 0.815 194 A HN 0.372 nan 8.150 nan 0.000 0.449 195 K N -1.413 118.904 120.400 -0.140 0.000 2.459 195 K HA 0.143 4.474 4.320 0.017 0.000 0.193 195 K C 0.984 177.517 176.600 -0.113 0.000 1.030 195 K CA 0.721 56.938 56.287 -0.117 0.000 1.026 195 K CB -0.278 32.151 32.500 -0.117 0.000 0.809 195 K HN 0.713 nan 8.250 nan 0.000 0.504 196 G N 1.998 110.717 108.800 -0.135 0.000 2.143 196 G HA2 -0.243 3.727 3.960 0.017 0.000 0.248 196 G HA3 -0.243 3.727 3.960 0.017 0.000 0.248 196 G C -0.328 174.473 174.900 -0.165 0.000 0.991 196 G CA 0.461 45.480 45.100 -0.135 0.000 0.689 196 G HN 0.482 nan 8.290 nan 0.000 0.522 197 D N 0.557 120.831 120.400 -0.210 0.000 2.563 197 D HA 0.509 5.159 4.640 0.017 0.000 0.222 197 D C 0.511 176.627 176.300 -0.307 0.000 1.145 197 D CA -0.089 53.792 54.000 -0.198 0.000 1.001 197 D CB -0.332 40.366 40.800 -0.170 0.000 1.049 197 D HN 0.375 nan 8.370 nan 0.000 0.515 198 L N 1.744 122.807 121.223 -0.268 0.000 2.370 198 L HA 0.526 4.877 4.340 0.017 0.000 0.266 198 L C -0.482 176.305 176.870 -0.138 0.000 1.002 198 L CA -1.145 53.480 54.840 -0.359 0.000 0.818 198 L CB 1.808 43.644 42.059 -0.372 0.000 1.325 198 L HN 0.099 nan 8.230 nan 0.000 0.418 199 W N 1.530 122.586 121.300 -0.407 0.000 2.365 199 W HA 0.589 5.260 4.660 0.017 0.000 0.316 199 W C 0.328 176.415 176.519 -0.719 0.000 1.164 199 W CA -0.882 56.111 57.345 -0.587 0.000 1.204 199 W CB 1.258 30.345 29.460 -0.623 0.000 1.213 199 W HN 0.441 nan 8.180 nan 0.000 0.539 200 T N -0.780 113.397 114.554 -0.629 0.000 2.865 200 T HA 0.684 5.045 4.350 0.017 0.000 0.294 200 T C -1.238 173.040 174.700 -0.703 0.000 1.119 200 T CA -0.877 60.931 62.100 -0.486 0.000 1.007 200 T CB 2.170 70.970 68.868 -0.113 0.000 1.225 200 T HN 0.381 nan 8.240 nan 0.000 0.515 201 W N 0.151 121.499 121.300 0.080 0.000 2.683 201 W HA 0.575 5.245 4.660 0.017 0.000 0.329 201 W C 0.856 177.426 176.519 0.084 0.000 1.037 201 W CA -1.118 56.264 57.345 0.061 0.000 1.232 201 W CB 2.067 31.558 29.460 0.051 0.000 1.390 201 W HN 1.040 nan 8.180 nan 0.000 0.465 202 A N 1.616 124.600 122.820 0.273 0.000 1.972 202 A HA -0.166 4.164 4.320 0.017 0.000 0.219 202 A C 1.278 179.082 177.584 0.367 0.000 1.169 202 A CA 1.581 53.813 52.037 0.326 0.000 0.635 202 A CB -0.206 18.976 19.000 0.303 0.000 0.810 202 A HN 0.588 nan 8.150 nan 0.000 0.446 203 D N -0.680 119.896 120.400 0.294 0.000 2.328 203 D HA 0.352 5.003 4.640 0.017 0.000 0.221 203 D C 0.896 177.297 176.300 0.169 0.000 1.072 203 D CA 1.052 55.184 54.000 0.219 0.000 0.850 203 D CB 0.116 41.014 40.800 0.164 0.000 0.922 203 D HN 0.592 nan 8.370 nan 0.000 0.516 204 G N 1.071 110.009 108.800 0.229 0.000 2.690 204 G HA2 -0.267 3.704 3.960 0.017 0.000 0.686 204 G HA3 -0.267 3.704 3.960 0.017 0.000 0.686 204 G C 0.988 175.927 174.900 0.064 0.000 1.277 204 G CA -0.105 45.094 45.100 0.166 0.000 0.799 204 G HN 0.053 nan 8.290 nan 0.000 0.613 205 T N -1.817 112.745 114.554 0.013 0.000 2.915 205 T HA -0.134 4.226 4.350 0.017 0.000 0.269 205 T C 2.063 176.627 174.700 -0.228 0.000 1.071 205 T CA 2.065 63.988 62.100 -0.294 0.000 1.132 205 T CB -0.126 68.598 68.868 -0.239 0.000 0.878 205 T HN 0.810 nan 8.240 nan 0.000 0.479 206 Q N 1.055 120.801 119.800 -0.091 0.000 2.124 206 Q HA -0.067 4.284 4.340 0.017 0.000 0.202 206 Q C 2.559 178.491 176.000 -0.114 0.000 0.977 206 Q CA 1.397 57.182 55.803 -0.029 0.000 0.850 206 Q CB -0.550 28.163 28.738 -0.042 0.000 0.901 206 Q HN 0.701 nan 8.270 nan 0.000 0.429 207 A N 1.683 124.369 122.820 -0.223 0.000 1.873 207 A HA -0.262 4.068 4.320 0.017 0.000 0.218 207 A C 2.144 179.318 177.584 -0.684 0.000 1.193 207 A CA 2.140 53.921 52.037 -0.427 0.000 0.629 207 A CB -0.919 17.929 19.000 -0.255 0.000 0.826 207 A HN 0.711 nan 8.150 nan 0.000 0.447 208 M N -2.798 116.484 119.600 -0.530 0.000 2.279 208 M HA -0.042 4.448 4.480 0.017 0.000 0.264 208 M C 1.757 177.724 176.300 -0.554 0.000 1.062 208 M CA 1.776 56.762 55.300 -0.524 0.000 1.099 208 M CB -0.781 31.419 32.600 -0.666 0.000 1.394 208 M HN 0.202 nan 8.290 nan 0.000 0.426 209 F N 1.712 121.498 119.950 -0.274 0.000 2.234 209 F HA 0.033 4.570 4.527 0.017 0.000 0.296 209 F C 2.378 178.108 175.800 -0.118 0.000 1.089 209 F CA 1.286 59.184 58.000 -0.170 0.000 1.343 209 F CB -0.547 38.351 39.000 -0.170 0.000 1.040 209 F HN 0.215 nan 8.300 nan 0.000 0.498 210 E N -0.670 119.514 120.200 -0.027 0.000 2.085 210 E HA -0.228 4.133 4.350 0.017 0.000 0.194 210 E C 1.862 178.483 176.600 0.035 0.000 0.994 210 E CA 1.735 58.119 56.400 -0.028 0.000 0.801 210 E CB -0.361 29.278 29.700 -0.102 0.000 0.743 210 E HN 0.616 nan 8.360 nan 0.000 0.453 211 H N -0.187 118.870 119.070 -0.022 0.000 2.363 211 H HA -0.086 4.480 4.556 0.017 0.000 0.301 211 H C 2.184 177.486 175.328 -0.042 0.000 1.074 211 H CA 0.535 56.559 56.048 -0.039 0.000 1.354 211 H CB 0.074 29.795 29.762 -0.068 0.000 1.397 211 H HN 0.049 nan 8.280 nan 0.000 0.516 212 L N 1.688 122.932 121.223 0.034 0.000 1.990 212 L HA -0.244 4.106 4.340 0.017 0.000 0.213 212 L C 2.029 178.929 176.870 0.051 0.000 1.072 212 L CA 1.958 56.801 54.840 0.005 0.000 0.755 212 L CB -0.895 41.144 42.059 -0.032 0.000 0.889 212 L HN 0.187 nan 8.230 nan 0.000 0.432 213 N N -0.330 118.420 118.700 0.084 0.000 2.091 213 N HA -0.228 4.522 4.740 0.017 0.000 0.193 213 N C 1.753 177.318 175.510 0.091 0.000 1.021 213 N CA 1.989 55.099 53.050 0.100 0.000 0.862 213 N CB -0.373 38.179 38.487 0.108 0.000 1.018 213 N HN 0.548 nan 8.380 nan 0.000 0.429 214 A N -0.801 122.072 122.820 0.087 0.000 1.930 214 A HA -0.118 4.212 4.320 0.017 0.000 0.217 214 A C 2.252 179.864 177.584 0.046 0.000 1.175 214 A CA 2.179 54.258 52.037 0.071 0.000 0.627 214 A CB -1.374 17.675 19.000 0.082 0.000 0.815 214 A HN 0.617 nan 8.150 nan 0.000 0.443 215 T N -1.944 112.633 114.554 0.038 0.000 3.072 215 T HA 0.210 4.570 4.350 0.017 0.000 0.266 215 T C 0.675 175.388 174.700 0.022 0.000 1.127 215 T CA 0.082 62.191 62.100 0.014 0.000 1.107 215 T CB -0.630 68.236 68.868 -0.004 0.000 0.910 215 T HN 0.239 nan 8.240 nan 0.000 0.513 216 L N 1.684 122.938 121.223 0.052 0.000 2.439 216 L HA 0.249 4.599 4.340 0.017 0.000 0.269 216 L C 1.979 178.881 176.870 0.053 0.000 1.179 216 L CA -0.211 54.687 54.840 0.097 0.000 0.828 216 L CB 0.665 42.834 42.059 0.183 0.000 1.106 216 L HN 0.208 nan 8.230 nan 0.000 0.467 217 E N 1.204 121.419 120.200 0.025 0.000 2.118 217 E HA -0.175 4.186 4.350 0.017 0.000 0.195 217 E C -0.017 176.294 176.600 -0.483 0.000 0.992 217 E CA 1.113 57.368 56.400 -0.242 0.000 0.804 217 E CB 0.260 29.781 29.700 -0.298 0.000 0.741 217 E HN 0.489 nan 8.360 nan 0.000 0.458 218 H N 0.052 119.126 119.070 0.007 0.000 2.541 218 H HA 0.309 4.875 4.556 0.017 0.000 0.246 218 H C -2.453 172.931 175.328 0.093 0.000 1.341 218 H CA -2.459 53.541 56.048 -0.079 0.000 1.469 218 H CB 0.778 30.288 29.762 -0.419 0.000 1.472 218 H HN 0.114 nan 8.280 nan 0.000 0.503 219 P HA -0.038 nan 4.420 nan 0.000 0.266 219 P C 0.187 177.579 177.300 0.154 0.000 1.193 219 P CA 0.032 63.222 63.100 0.150 0.000 0.770 219 P CB 0.745 32.507 31.700 0.103 0.000 0.836 220 A N 2.815 125.722 122.820 0.146 0.000 2.561 220 A HA -0.009 4.322 4.320 0.017 0.000 0.234 220 A C 0.237 177.885 177.584 0.107 0.000 1.055 220 A CA 0.155 52.271 52.037 0.130 0.000 0.756 220 A CB -0.368 18.696 19.000 0.108 0.000 0.986 220 A HN 0.545 nan 8.150 nan 0.000 0.505 221 E N 1.528 121.794 120.200 0.110 0.000 2.229 221 E HA 0.334 4.694 4.350 0.017 0.000 0.283 221 E C -0.091 176.570 176.600 0.102 0.000 1.030 221 E CA -0.201 56.266 56.400 0.112 0.000 0.836 221 E CB 0.951 30.737 29.700 0.145 0.000 1.068 221 E HN 0.602 nan 8.360 nan 0.000 0.401 222 R N 2.126 122.677 120.500 0.084 0.000 2.782 222 R HA 0.353 4.703 4.340 0.017 0.000 0.258 222 R C 0.078 176.406 176.300 0.047 0.000 1.055 222 R CA -0.988 55.143 56.100 0.052 0.000 1.065 222 R CB 0.739 31.068 30.300 0.048 0.000 1.172 222 R HN 0.543 nan 8.270 nan 0.000 0.510 223 N N -0.889 117.819 118.700 0.013 0.000 2.708 223 N HA -0.149 4.601 4.740 0.017 0.000 0.249 223 N C -0.914 174.587 175.510 -0.014 0.000 1.097 223 N CA 0.631 53.681 53.050 -0.000 0.000 0.710 223 N CB -1.277 37.220 38.487 0.018 0.000 1.032 223 N HN 0.203 nan 8.380 nan 0.000 0.551 224 V N 0.990 120.894 119.914 -0.017 0.000 2.368 224 V HA 0.120 4.250 4.120 0.017 0.000 0.266 224 V C 0.495 176.512 176.094 -0.128 0.000 1.045 224 V CA -0.456 61.812 62.300 -0.054 0.000 0.899 224 V CB 1.608 33.451 31.823 0.033 0.000 1.006 224 V HN 0.072 nan 8.190 nan 0.000 0.470 225 D N 5.662 125.953 120.400 -0.182 0.000 2.456 225 D HA 0.299 4.949 4.640 0.017 0.000 0.219 225 D C -0.056 176.093 176.300 -0.252 0.000 1.126 225 D CA -0.315 53.569 54.000 -0.193 0.000 0.890 225 D CB 0.590 41.298 40.800 -0.153 0.000 1.025 225 D HN 0.442 nan 8.370 nan 0.000 0.511 226 I N 3.187 123.599 120.570 -0.263 0.000 2.436 226 I HA 0.047 4.227 4.170 0.017 0.000 0.289 226 I C 1.876 177.854 176.117 -0.231 0.000 1.083 226 I CA -0.011 61.140 61.300 -0.248 0.000 1.372 226 I CB 1.286 39.163 38.000 -0.205 0.000 1.408 226 I HN 0.398 nan 8.210 nan 0.000 0.516 227 T N 3.136 117.621 114.554 -0.114 0.000 3.040 227 T HA 0.180 4.540 4.350 0.017 0.000 0.252 227 T C 0.795 175.536 174.700 0.069 0.000 1.064 227 T CA 0.012 62.083 62.100 -0.048 0.000 1.110 227 T CB 0.329 69.170 68.868 -0.045 0.000 0.921 227 T HN 0.561 nan 8.240 nan 0.000 0.480 228 R N -0.308 120.283 120.500 0.151 0.000 2.594 228 R HA 0.653 5.004 4.340 0.017 0.000 0.265 228 R C -2.178 174.311 176.300 0.315 0.000 1.070 228 R CA -0.779 55.456 56.100 0.224 0.000 0.909 228 R CB 1.619 31.999 30.300 0.134 0.000 1.243 228 R HN 0.273 nan 8.270 nan 0.000 0.455 229 I N 2.525 123.255 120.570 0.266 0.000 2.545 229 I HA 0.421 4.601 4.170 0.017 0.000 0.292 229 I C -0.368 175.870 176.117 0.203 0.000 1.040 229 I CA -0.741 60.718 61.300 0.264 0.000 1.068 229 I CB 2.467 40.659 38.000 0.320 0.000 1.251 229 I HN 0.746 nan 8.210 nan 0.000 0.424 230 T N 1.760 116.472 114.554 0.262 0.000 2.906 230 T HA 0.613 4.973 4.350 0.017 0.000 0.295 230 T C -0.269 174.626 174.700 0.325 0.000 1.075 230 T CA -0.960 61.285 62.100 0.241 0.000 1.005 230 T CB 2.231 71.219 68.868 0.200 0.000 1.136 230 T HN 0.619 nan 8.240 nan 0.000 0.498 231 R N 0.798 121.445 120.500 0.246 0.000 2.795 231 R HA 0.296 4.646 4.340 0.017 0.000 0.320 231 R C -0.837 175.568 176.300 0.175 0.000 1.223 231 R CA -0.478 55.733 56.100 0.185 0.000 1.305 231 R CB 0.566 30.925 30.300 0.099 0.000 1.318 231 R HN 0.630 nan 8.270 nan 0.000 0.636 232 E N 0.820 121.189 120.200 0.282 0.000 2.349 232 E HA 0.099 4.459 4.350 0.017 0.000 0.265 232 E C -0.107 176.621 176.600 0.214 0.000 1.064 232 E CA -0.353 56.162 56.400 0.191 0.000 0.886 232 E CB 0.448 30.214 29.700 0.111 0.000 1.036 232 E HN 0.102 nan 8.360 nan 0.000 0.413 233 D N 1.316 121.783 120.400 0.113 0.000 2.772 233 D HA -0.190 4.460 4.640 0.017 0.000 0.233 233 D C 0.690 177.030 176.300 0.067 0.000 1.143 233 D CA 1.285 55.337 54.000 0.088 0.000 0.700 233 D CB -1.518 39.346 40.800 0.108 0.000 1.076 233 D HN 0.910 nan 8.370 nan 0.000 0.430 234 G N -0.994 107.830 108.800 0.040 0.000 2.155 234 G HA2 -0.350 3.620 3.960 0.017 0.000 0.257 234 G HA3 -0.350 3.620 3.960 0.017 0.000 0.257 234 G C 0.247 175.137 174.900 -0.017 0.000 0.983 234 G CA 0.927 46.031 45.100 0.007 0.000 0.676 234 G HN 0.415 nan 8.290 nan 0.000 0.528 235 K N -0.665 119.713 120.400 -0.036 0.000 2.443 235 K HA 0.696 5.026 4.320 0.017 0.000 0.251 235 K C -0.370 176.040 176.600 -0.317 0.000 0.972 235 K CA -0.794 55.391 56.287 -0.170 0.000 0.833 235 K CB 2.627 34.999 32.500 -0.213 0.000 1.317 235 K HN 0.130 nan 8.250 nan 0.000 0.441 236 V N 2.889 122.602 119.914 -0.336 0.000 2.398 236 V HA 0.312 4.442 4.120 0.017 0.000 0.286 236 V C -0.346 175.505 176.094 -0.405 0.000 1.026 236 V CA -0.731 61.419 62.300 -0.249 0.000 0.868 236 V CB 1.081 32.871 31.823 -0.055 0.000 0.982 236 V HN 0.579 nan 8.190 nan 0.000 0.443 237 H N 5.401 124.502 119.070 0.051 0.000 2.539 237 H HA 0.577 5.143 4.556 0.016 0.000 0.332 237 H C -0.813 174.460 175.328 -0.091 0.000 1.031 237 H CA -0.462 55.572 56.048 -0.025 0.000 1.206 237 H CB 2.154 31.930 29.762 0.024 0.000 1.446 237 H HN 0.464 nan 8.280 nan 0.000 0.496 238 I N 4.298 124.829 120.570 -0.065 0.000 2.406 238 I HA 0.170 4.350 4.170 0.017 0.000 0.290 238 I C -0.199 175.776 176.117 -0.236 0.000 0.999 238 I CA -0.581 60.711 61.300 -0.014 0.000 1.124 238 I CB 1.451 39.574 38.000 0.204 0.000 1.289 238 I HN 0.497 nan 8.210 nan 0.000 0.441 239 H N 4.208 123.319 119.070 0.068 0.000 2.539 239 H HA 0.451 5.017 4.556 0.017 0.000 0.332 239 H C -0.299 174.900 175.328 -0.215 0.000 1.031 239 H CA -0.482 55.546 56.048 -0.033 0.000 1.206 239 H CB 2.064 31.832 29.762 0.009 0.000 1.446 239 H HN 0.600 nan 8.280 nan 0.000 0.496 240 T N -1.451 112.896 114.554 -0.346 0.000 2.916 240 T HA 0.129 4.489 4.350 0.017 0.000 0.292 240 T C 1.451 175.942 174.700 -0.348 0.000 1.064 240 T CA -0.343 61.447 62.100 -0.517 0.000 1.011 240 T CB 1.534 69.727 68.868 -1.124 0.000 1.152 240 T HN 0.518 nan 8.240 nan 0.000 0.510 241 T N -1.247 113.142 114.554 -0.274 0.000 2.897 241 T HA -0.092 4.268 4.350 0.017 0.000 0.271 241 T C 0.791 175.413 174.700 -0.130 0.000 1.084 241 T CA 1.462 63.467 62.100 -0.158 0.000 1.123 241 T CB -0.436 68.361 68.868 -0.119 0.000 0.865 241 T HN 0.668 nan 8.240 nan 0.000 0.496 242 D N -0.245 120.030 120.400 -0.209 0.000 2.449 242 D HA 0.209 4.860 4.640 0.017 0.000 0.210 242 D C 0.577 176.945 176.300 0.113 0.000 1.094 242 D CA 0.038 54.012 54.000 -0.043 0.000 0.846 242 D CB 0.520 41.343 40.800 0.038 0.000 1.003 242 D HN 0.739 nan 8.370 nan 0.000 0.504 243 W N 1.158 122.479 121.300 0.035 0.000 2.926 243 W HA 0.380 5.050 4.660 0.016 0.000 0.361 243 W C -2.129 174.418 176.519 0.047 0.000 1.195 243 W CA -0.939 56.428 57.345 0.036 0.000 1.177 243 W CB 0.241 29.712 29.460 0.019 0.000 1.453 243 W HN -0.186 nan 8.180 nan 0.000 0.571 244 D N 0.306 121.059 120.400 0.588 0.000 2.947 244 D HA 0.686 5.336 4.640 0.017 0.000 0.224 244 D C -1.116 175.398 176.300 0.357 0.000 1.230 244 D CA -0.684 53.589 54.000 0.455 0.000 0.871 244 D CB 2.489 43.419 40.800 0.215 0.000 1.671 244 D HN 0.429 nan 8.370 nan 0.000 0.507 245 R N 0.485 121.168 120.500 0.306 0.000 2.808 245 R HA 0.560 4.910 4.340 0.017 0.000 0.272 245 R C -1.124 175.211 176.300 0.058 0.000 0.995 245 R CA -1.092 55.067 56.100 0.098 0.000 0.917 245 R CB 2.489 32.722 30.300 -0.111 0.000 1.217 245 R HN 0.613 nan 8.270 nan 0.000 0.471 246 E N 1.040 121.244 120.200 0.006 0.000 2.179 246 E HA 0.429 4.790 4.350 0.017 0.000 0.275 246 E C -1.073 175.495 176.600 -0.053 0.000 0.945 246 E CA -0.404 55.971 56.400 -0.040 0.000 0.792 246 E CB 1.485 31.175 29.700 -0.017 0.000 1.125 246 E HN 0.525 nan 8.360 nan 0.000 0.397 247 S N 2.637 118.295 115.700 -0.070 0.000 2.709 247 S HA 0.286 4.766 4.470 0.017 0.000 0.302 247 S C -0.262 174.316 174.600 -0.037 0.000 1.127 247 S CA -0.849 57.335 58.200 -0.027 0.000 0.905 247 S CB 1.364 64.575 63.200 0.017 0.000 1.151 247 S HN 0.602 nan 8.310 nan 0.000 0.510 248 D N 0.013 120.421 120.400 0.013 0.000 2.324 248 D HA 0.201 4.851 4.640 0.017 0.000 0.212 248 D C -0.092 176.236 176.300 0.046 0.000 0.984 248 D CA 0.888 54.902 54.000 0.023 0.000 0.885 248 D CB 0.537 41.370 40.800 0.055 0.000 0.996 248 D HN 0.157 nan 8.370 nan 0.000 0.505 249 V N 1.617 121.587 119.914 0.093 0.000 2.760 249 V HA 0.302 4.432 4.120 0.017 0.000 0.309 249 V C -1.072 175.111 176.094 0.147 0.000 1.077 249 V CA -0.940 61.450 62.300 0.150 0.000 0.910 249 V CB 2.975 34.959 31.823 0.268 0.000 1.008 249 V HN -0.081 nan 8.190 nan 0.000 0.424 250 L N 5.746 127.041 121.223 0.120 0.000 2.313 250 L HA 0.771 5.122 4.340 0.017 0.000 0.283 250 L C -0.682 176.258 176.870 0.116 0.000 1.013 250 L CA -0.068 54.823 54.840 0.085 0.000 0.816 250 L CB 1.757 43.823 42.059 0.012 0.000 1.236 250 L HN 0.457 nan 8.230 nan 0.000 0.419 251 V N 6.578 126.560 119.914 0.113 0.000 2.409 251 V HA 0.430 4.560 4.120 0.017 0.000 0.291 251 V C -0.121 175.988 176.094 0.025 0.000 1.020 251 V CA -0.586 61.775 62.300 0.101 0.000 0.848 251 V CB 1.468 33.352 31.823 0.102 0.000 0.990 251 V HN 0.575 nan 8.190 nan 0.000 0.430 252 L N 4.802 126.003 121.223 -0.036 0.000 2.264 252 L HA 0.474 4.825 4.340 0.017 0.000 0.289 252 L C 1.062 177.941 176.870 0.015 0.000 1.044 252 L CA -0.118 54.682 54.840 -0.066 0.000 0.807 252 L CB 1.672 43.592 42.059 -0.232 0.000 1.192 252 L HN 0.842 nan 8.230 nan 0.000 0.425 253 T N -0.924 113.647 114.554 0.028 0.000 3.132 253 T HA 0.231 4.591 4.350 0.017 0.000 0.274 253 T C 0.237 174.953 174.700 0.025 0.000 1.011 253 T CA -0.285 61.839 62.100 0.041 0.000 0.899 253 T CB 0.002 68.900 68.868 0.050 0.000 1.089 253 T HN 0.279 nan 8.240 nan 0.000 0.543 254 V N -1.599 118.326 119.914 0.018 0.000 3.096 254 V HA 0.733 4.864 4.120 0.017 0.000 0.319 254 V C -2.883 173.203 176.094 -0.013 0.000 1.082 254 V CA -3.097 59.212 62.300 0.015 0.000 1.022 254 V CB 0.515 32.381 31.823 0.072 0.000 1.103 254 V HN -0.080 nan 8.190 nan 0.000 0.455 255 P HA 0.220 nan 4.420 nan 0.000 0.263 255 P C 0.693 177.965 177.300 -0.047 0.000 1.195 255 P CA 0.214 63.252 63.100 -0.103 0.000 0.762 255 P CB 0.374 31.822 31.700 -0.419 0.000 0.799 256 L N 2.763 123.914 121.223 -0.121 0.000 2.179 256 L HA -0.113 4.237 4.340 0.017 0.000 0.208 256 L C 2.334 179.182 176.870 -0.037 0.000 1.096 256 L CA 1.070 55.728 54.840 -0.304 0.000 0.779 256 L CB -0.626 40.848 42.059 -0.976 0.000 0.922 256 L HN 0.473 nan 8.230 nan 0.000 0.443 257 E N 1.312 121.548 120.200 0.061 0.000 2.150 257 E HA -0.231 4.129 4.350 0.017 0.000 0.193 257 E C 1.698 178.370 176.600 0.120 0.000 0.985 257 E CA 1.180 57.682 56.400 0.170 0.000 0.814 257 E CB -0.125 29.672 29.700 0.161 0.000 0.752 257 E HN 0.445 nan 8.360 nan 0.000 0.466 258 K N -0.122 120.324 120.400 0.077 0.000 2.155 258 K HA -0.023 4.307 4.320 0.017 0.000 0.203 258 K C 1.977 178.663 176.600 0.144 0.000 1.052 258 K CA 0.965 57.312 56.287 0.101 0.000 0.948 258 K CB -0.353 32.174 32.500 0.045 0.000 0.728 258 K HN 0.059 nan 8.250 nan 0.000 0.448 259 F N 2.196 122.095 119.950 -0.086 0.000 2.154 259 F HA -0.197 4.339 4.527 0.015 0.000 0.301 259 F C 1.531 177.038 175.800 -0.488 0.000 1.087 259 F CA 1.311 59.020 58.000 -0.484 0.000 1.274 259 F CB -0.233 38.635 39.000 -0.219 0.000 1.009 259 F HN -0.101 nan 8.300 nan 0.000 0.485 260 L N -0.075 121.014 121.223 -0.224 0.000 2.129 260 L HA -0.251 4.099 4.340 0.017 0.000 0.212 260 L C 1.709 178.419 176.870 -0.266 0.000 1.087 260 L CA 1.523 56.232 54.840 -0.218 0.000 0.757 260 L CB -0.856 41.216 42.059 0.022 0.000 0.896 260 L HN 0.086 nan 8.230 nan 0.000 0.434 261 D N -1.086 119.210 120.400 -0.174 0.000 2.363 261 D HA -0.099 4.551 4.640 0.017 0.000 0.220 261 D C 0.931 177.234 176.300 0.006 0.000 0.994 261 D CA 0.802 54.775 54.000 -0.045 0.000 0.890 261 D CB 0.187 41.025 40.800 0.062 0.000 0.906 261 D HN 0.622 nan 8.370 nan 0.000 0.530 262 Y N -1.254 118.949 120.300 -0.162 0.000 2.738 262 Y HA 0.426 4.987 4.550 0.019 0.000 0.249 262 Y C 0.026 175.800 175.900 -0.211 0.000 1.153 262 Y CA -0.920 57.097 58.100 -0.138 0.000 1.165 262 Y CB -0.148 38.270 38.460 -0.071 0.000 1.235 262 Y HN -0.175 nan 8.280 nan 0.000 0.559 263 S N -0.632 114.733 115.700 -0.558 0.000 2.632 263 S HA 0.323 4.803 4.470 0.017 0.000 0.289 263 S C -0.645 173.778 174.600 -0.295 0.000 1.115 263 S CA -0.637 57.237 58.200 -0.543 0.000 0.889 263 S CB 1.445 63.841 63.200 -1.341 0.000 1.116 263 S HN 0.283 nan 8.310 nan 0.000 0.486 264 D N 0.931 121.245 120.400 -0.143 0.000 2.885 264 D HA 0.326 4.976 4.640 0.017 0.000 0.234 264 D C 0.550 176.814 176.300 -0.060 0.000 1.129 264 D CA -0.355 53.605 54.000 -0.067 0.000 0.991 264 D CB -0.725 40.076 40.800 0.002 0.000 1.137 264 D HN 0.778 nan 8.370 nan 0.000 0.459 265 A N 1.992 124.740 122.820 -0.121 0.000 2.548 265 A HA 0.239 4.569 4.320 0.017 0.000 0.247 265 A C 0.573 178.137 177.584 -0.033 0.000 1.067 265 A CA -0.370 51.635 52.037 -0.054 0.000 0.757 265 A CB 0.102 19.052 19.000 -0.084 0.000 0.996 265 A HN 0.573 nan 8.150 nan 0.000 0.504 266 D N 1.735 122.127 120.400 -0.014 0.000 2.414 266 D HA 0.090 4.740 4.640 0.017 0.000 0.251 266 D C 0.279 176.537 176.300 -0.070 0.000 1.252 266 D CA -0.296 53.682 54.000 -0.037 0.000 0.999 266 D CB 0.334 41.117 40.800 -0.029 0.000 1.093 266 D HN 0.377 nan 8.370 nan 0.000 0.515 267 D N -0.627 119.735 120.400 -0.063 0.000 2.123 267 D HA -0.138 4.512 4.640 0.017 0.000 0.196 267 D C 1.316 177.568 176.300 -0.080 0.000 0.992 267 D CA 1.135 55.097 54.000 -0.063 0.000 0.833 267 D CB -0.197 40.576 40.800 -0.045 0.000 0.954 267 D HN 0.417 nan 8.370 nan 0.000 0.455 268 D N 0.760 121.104 120.400 -0.094 0.000 2.097 268 D HA -0.115 4.535 4.640 0.017 0.000 0.195 268 D C 1.999 178.145 176.300 -0.258 0.000 0.989 268 D CA 0.753 54.695 54.000 -0.098 0.000 0.827 268 D CB -0.243 40.443 40.800 -0.191 0.000 0.966 268 D HN 0.384 nan 8.370 nan 0.000 0.456 269 E N 0.471 120.418 120.200 -0.421 0.000 2.038 269 E HA -0.170 4.190 4.350 0.017 0.000 0.195 269 E C 2.296 178.529 176.600 -0.611 0.000 1.000 269 E CA 0.783 56.664 56.400 -0.865 0.000 0.803 269 E CB -0.016 29.459 29.700 -0.376 0.000 0.750 269 E HN 0.192 nan 8.360 nan 0.000 0.448 270 R N 0.634 120.994 120.500 -0.234 0.000 2.073 270 R HA -0.162 4.188 4.340 0.017 0.000 0.234 270 R C 2.456 178.703 176.300 -0.088 0.000 1.134 270 R CA 1.439 57.481 56.100 -0.096 0.000 0.952 270 R CB -0.178 30.082 30.300 -0.066 0.000 0.850 270 R HN 0.228 nan 8.270 nan 0.000 0.433 271 E N -0.434 119.691 120.200 -0.125 0.000 2.051 271 E HA -0.216 4.145 4.350 0.017 0.000 0.192 271 E C 1.500 177.947 176.600 -0.254 0.000 0.991 271 E CA 1.410 57.699 56.400 -0.184 0.000 0.799 271 E CB 0.023 29.588 29.700 -0.224 0.000 0.748 271 E HN 0.367 nan 8.360 nan 0.000 0.449 272 Y N -1.176 119.004 120.300 -0.201 0.000 2.301 272 Y HA -0.055 4.496 4.550 0.003 0.000 0.295 272 Y C 1.955 178.052 175.900 0.329 0.000 1.119 272 Y CA 0.612 58.655 58.100 -0.094 0.000 1.162 272 Y CB -0.049 38.058 38.460 -0.589 0.000 1.046 272 Y HN 0.095 nan 8.280 nan 0.000 0.538 273 F N -0.833 119.257 119.950 0.233 0.000 2.407 273 F HA -0.098 4.442 4.527 0.021 0.000 0.299 273 F C 2.315 178.215 175.800 0.167 0.000 1.097 273 F CA 0.530 58.675 58.000 0.242 0.000 1.422 273 F CB -1.372 37.721 39.000 0.156 0.000 1.067 273 F HN -0.117 nan 8.300 nan 0.000 0.539 274 S N -0.256 115.599 115.700 0.258 0.000 2.474 274 S HA -0.131 4.349 4.470 0.017 0.000 0.235 274 S C 1.810 176.478 174.600 0.114 0.000 0.997 274 S CA 0.805 59.090 58.200 0.142 0.000 0.949 274 S CB -0.252 62.983 63.200 0.057 0.000 0.766 274 S HN 0.407 nan 8.310 nan 0.000 0.517 275 K N 0.564 121.064 120.400 0.166 0.000 2.400 275 K HA 0.205 4.535 4.320 0.017 0.000 0.194 275 K C 0.115 176.689 176.600 -0.043 0.000 1.033 275 K CA 0.151 56.484 56.287 0.076 0.000 1.021 275 K CB 0.078 32.668 32.500 0.151 0.000 0.808 275 K HN 0.336 nan 8.250 nan 0.000 0.505 276 I N 3.499 124.071 120.570 0.004 0.000 2.668 276 I HA -0.023 4.157 4.170 0.017 0.000 0.285 276 I C 0.378 176.412 176.117 -0.138 0.000 1.168 276 I CA 0.084 61.303 61.300 -0.136 0.000 1.424 276 I CB 0.117 38.108 38.000 -0.015 0.000 1.377 276 I HN 0.096 nan 8.210 nan 0.000 0.560 277 I N 4.886 125.245 120.570 -0.351 0.000 2.648 277 I HA 0.605 4.785 4.170 0.017 0.000 0.304 277 I C -0.408 175.380 176.117 -0.547 0.000 1.009 277 I CA -0.597 60.472 61.300 -0.385 0.000 1.114 277 I CB 2.017 39.757 38.000 -0.433 0.000 1.293 277 I HN 0.570 nan 8.210 nan 0.000 0.449 278 H N 2.082 120.907 119.070 -0.409 0.000 2.908 278 H HA 0.541 5.106 4.556 0.016 0.000 0.350 278 H C -1.508 173.730 175.328 -0.150 0.000 1.217 278 H CA -1.046 54.765 56.048 -0.396 0.000 1.168 278 H CB 1.463 30.895 29.762 -0.549 0.000 1.891 278 H HN 0.583 nan 8.280 nan 0.000 0.566 279 Q N 1.052 120.874 119.800 0.036 0.000 2.245 279 Q HA 0.263 4.614 4.340 0.017 0.000 0.256 279 Q C -0.597 175.541 176.000 0.231 0.000 0.942 279 Q CA -0.635 55.251 55.803 0.139 0.000 0.896 279 Q CB 2.295 31.203 28.738 0.284 0.000 1.272 279 Q HN 0.597 nan 8.270 nan 0.000 0.442 280 Q N 2.069 121.976 119.800 0.178 0.000 2.465 280 Q HA 0.234 4.584 4.340 0.017 0.000 0.237 280 Q C -1.178 174.970 176.000 0.246 0.000 1.051 280 Q CA -0.323 55.613 55.803 0.221 0.000 0.874 280 Q CB 0.666 29.492 28.738 0.146 0.000 1.207 280 Q HN 0.356 nan 8.270 nan 0.000 0.508 281 Y N 2.972 123.323 120.300 0.084 0.000 2.342 281 Y HA 0.424 4.985 4.550 0.018 0.000 0.338 281 Y C -0.893 175.040 175.900 0.056 0.000 0.965 281 Y CA -1.361 56.720 58.100 -0.031 0.000 1.159 281 Y CB 1.020 39.248 38.460 -0.388 0.000 1.157 281 Y HN 0.533 nan 8.280 nan 0.000 0.486 282 M N 6.781 126.350 119.600 -0.051 0.000 2.227 282 M HA 0.627 5.117 4.480 0.017 0.000 0.335 282 M C -1.844 174.284 176.300 -0.286 0.000 1.053 282 M CA -0.713 54.501 55.300 -0.142 0.000 0.973 282 M CB 0.822 33.380 32.600 -0.069 0.000 1.623 282 M HN 0.404 nan 8.290 nan 0.000 0.434 283 V N 4.135 123.877 119.914 -0.287 0.000 2.495 283 V HA 0.451 4.581 4.120 0.017 0.000 0.298 283 V C -1.262 174.673 176.094 -0.266 0.000 1.031 283 V CA -0.653 61.420 62.300 -0.379 0.000 0.871 283 V CB 2.125 33.793 31.823 -0.258 0.000 0.988 283 V HN 0.810 nan 8.190 nan 0.000 0.432 284 D N 3.183 123.408 120.400 -0.291 0.000 2.492 284 D HA 0.639 5.289 4.640 0.017 0.000 0.248 284 D C -0.150 176.038 176.300 -0.188 0.000 1.101 284 D CA -0.138 53.746 54.000 -0.193 0.000 0.840 284 D CB 1.807 42.514 40.800 -0.156 0.000 1.209 284 D HN 0.804 nan 8.370 nan 0.000 0.524 285 A N 2.258 124.991 122.820 -0.145 0.000 2.310 285 A HA 0.467 4.797 4.320 0.017 0.000 0.300 285 A C -0.368 177.074 177.584 -0.237 0.000 1.269 285 A CA -0.436 51.486 52.037 -0.193 0.000 0.909 285 A CB -0.080 18.800 19.000 -0.201 0.000 1.144 285 A HN 0.712 nan 8.150 nan 0.000 0.540 286 C N 2.888 122.061 119.300 -0.211 0.000 2.456 286 C HA 0.623 5.093 4.460 0.017 0.000 0.325 286 C C 0.153 175.052 174.990 -0.151 0.000 1.217 286 C CA -0.682 58.238 59.018 -0.163 0.000 1.687 286 C CB 0.710 28.384 27.740 -0.109 0.000 2.270 286 C HN 0.781 nan 8.230 nan 0.000 0.499 287 L N 3.544 124.693 121.223 -0.124 0.000 2.289 287 L HA 0.782 5.132 4.340 0.017 0.000 0.285 287 L C 0.045 176.926 176.870 0.018 0.000 1.049 287 L CA -0.203 54.613 54.840 -0.039 0.000 0.804 287 L CB 1.026 43.053 42.059 -0.053 0.000 1.195 287 L HN 0.637 nan 8.230 nan 0.000 0.428 288 V N 0.202 120.175 119.914 0.098 0.000 3.040 288 V HA 0.599 4.730 4.120 0.017 0.000 0.312 288 V C -0.525 175.665 176.094 0.161 0.000 1.115 288 V CA -1.080 61.281 62.300 0.101 0.000 0.998 288 V CB 2.047 33.913 31.823 0.072 0.000 1.042 288 V HN 0.673 nan 8.190 nan 0.000 0.433 289 K N 0.305 120.781 120.400 0.126 0.000 2.109 289 K HA 0.527 4.857 4.320 0.017 0.000 0.243 289 K C -0.248 176.452 176.600 0.167 0.000 1.006 289 K CA -0.392 55.978 56.287 0.138 0.000 0.917 289 K CB 0.547 33.100 32.500 0.089 0.000 1.081 289 K HN 0.915 nan 8.250 nan 0.000 0.468 290 E N 0.511 120.809 120.200 0.162 0.000 2.210 290 E HA -0.286 4.074 4.350 0.017 0.000 0.201 290 E C -1.044 175.751 176.600 0.325 0.000 1.339 290 E CA 0.261 56.774 56.400 0.189 0.000 0.699 290 E CB -1.472 28.293 29.700 0.108 0.000 1.126 290 E HN 0.359 nan 8.360 nan 0.000 0.355 291 Y N 0.893 121.264 120.300 0.119 0.000 2.996 291 Y HA -0.067 4.493 4.550 0.017 0.000 0.347 291 Y C -1.513 174.414 175.900 0.044 0.000 1.276 291 Y CA -0.917 57.231 58.100 0.080 0.000 1.601 291 Y CB 0.450 38.942 38.460 0.053 0.000 1.193 291 Y HN 0.142 nan 8.280 nan 0.000 0.582 292 P HA -0.017 nan 4.420 nan 0.000 0.269 292 P C 0.227 177.161 177.300 -0.610 0.000 1.217 292 P CA 0.313 63.008 63.100 -0.676 0.000 0.783 292 P CB 0.598 31.761 31.700 -0.895 0.000 0.898 293 T N -1.784 112.483 114.554 -0.477 0.000 3.069 293 T HA 0.437 4.797 4.350 0.017 0.000 0.252 293 T C 0.636 174.970 174.700 -0.608 0.000 1.053 293 T CA -0.076 61.791 62.100 -0.388 0.000 0.964 293 T CB -0.236 68.582 68.868 -0.083 0.000 1.005 293 T HN 0.450 nan 8.240 nan 0.000 0.532 294 I N -0.113 119.955 120.570 -0.836 0.000 2.897 294 I HA 0.380 4.560 4.170 0.017 0.000 0.299 294 I C -1.350 174.584 176.117 -0.305 0.000 1.527 294 I CA -0.748 60.319 61.300 -0.389 0.000 0.979 294 I CB 2.042 39.947 38.000 -0.158 0.000 1.360 294 I HN -0.041 nan 8.210 nan 0.000 0.495 295 S N 2.044 117.679 115.700 -0.108 0.000 2.585 295 S HA 0.631 5.111 4.470 0.017 0.000 0.273 295 S C -0.091 174.250 174.600 -0.432 0.000 1.339 295 S CA -0.080 58.005 58.200 -0.191 0.000 1.028 295 S CB 1.247 64.427 63.200 -0.033 0.000 0.906 295 S HN 0.742 nan 8.310 nan 0.000 0.528 296 G N 0.940 109.156 108.800 -0.973 0.000 2.566 296 G HA2 0.608 4.578 3.960 0.017 0.000 0.311 296 G HA3 0.608 4.578 3.960 0.017 0.000 0.311 296 G C -1.709 172.673 174.900 -0.863 0.000 1.322 296 G CA -0.498 44.053 45.100 -0.914 0.000 0.969 296 G HN 0.596 nan 8.290 nan 0.000 0.490 297 Y N 0.693 120.585 120.300 -0.679 0.000 2.387 297 Y HA 0.476 5.036 4.550 0.017 0.000 0.336 297 Y C 0.196 175.944 175.900 -0.254 0.000 1.067 297 Y CA -0.743 57.073 58.100 -0.474 0.000 1.114 297 Y CB 2.816 40.888 38.460 -0.647 0.000 1.208 297 Y HN 0.290 nan 8.280 nan 0.000 0.458 298 V N 4.966 124.913 119.914 0.055 0.000 2.315 298 V HA 0.171 4.301 4.120 0.017 0.000 0.265 298 V C -2.200 174.038 176.094 0.241 0.000 1.019 298 V CA -1.571 60.812 62.300 0.138 0.000 0.824 298 V CB 0.873 32.743 31.823 0.079 0.000 1.072 298 V HN 0.662 nan 8.190 nan 0.000 0.448 299 P HA -0.163 nan 4.420 nan 0.000 0.217 299 P C 1.197 178.633 177.300 0.227 0.000 1.151 299 P CA 1.421 64.693 63.100 0.287 0.000 0.849 299 P CB 0.336 32.228 31.700 0.320 0.000 0.787 300 D N -1.125 119.409 120.400 0.223 0.000 2.133 300 D HA -0.148 4.503 4.640 0.017 0.000 0.195 300 D C 1.357 177.742 176.300 0.141 0.000 0.997 300 D CA 1.124 55.227 54.000 0.172 0.000 0.840 300 D CB -0.861 40.045 40.800 0.177 0.000 0.947 300 D HN 0.152 nan 8.370 nan 0.000 0.452 301 N N -0.366 118.434 118.700 0.168 0.000 2.461 301 N HA 0.054 4.804 4.740 0.017 0.000 0.188 301 N C 1.342 176.973 175.510 0.202 0.000 1.134 301 N CA 0.144 53.297 53.050 0.173 0.000 0.878 301 N CB 0.002 38.633 38.487 0.240 0.000 0.972 301 N HN 0.328 nan 8.380 nan 0.000 0.456 302 M N -0.378 119.340 119.600 0.196 0.000 2.502 302 M HA 0.110 4.600 4.480 0.017 0.000 0.243 302 M C 0.186 176.643 176.300 0.262 0.000 1.130 302 M CA 0.113 55.538 55.300 0.209 0.000 1.055 302 M CB 0.406 33.099 32.600 0.154 0.000 1.457 302 M HN -0.123 nan 8.290 nan 0.000 0.488 303 R N 1.315 121.924 120.500 0.181 0.000 2.623 303 R HA 0.015 4.365 4.340 0.017 0.000 0.271 303 R C -1.669 174.624 176.300 -0.012 0.000 1.043 303 R CA -1.155 55.016 56.100 0.119 0.000 1.083 303 R CB -0.211 30.133 30.300 0.072 0.000 0.974 303 R HN -0.098 nan 8.270 nan 0.000 0.436 304 P HA -0.154 nan 4.420 nan 0.000 0.218 304 P C 0.213 177.093 177.300 -0.700 0.000 1.148 304 P CA 1.210 63.882 63.100 -0.714 0.000 0.822 304 P CB 0.253 31.456 31.700 -0.830 0.000 0.784 305 E N -0.828 119.189 120.200 -0.305 0.000 2.401 305 E HA -0.116 4.244 4.350 0.017 0.000 0.199 305 E C 1.238 177.784 176.600 -0.091 0.000 1.023 305 E CA 0.767 57.081 56.400 -0.144 0.000 0.859 305 E CB -0.404 29.300 29.700 0.006 0.000 0.780 305 E HN 0.160 nan 8.360 nan 0.000 0.523 306 R N 0.389 120.850 120.500 -0.066 0.000 2.586 306 R HA 0.191 4.541 4.340 0.017 0.000 0.336 306 R C -0.203 176.185 176.300 0.147 0.000 1.060 306 R CA -0.567 55.591 56.100 0.098 0.000 1.079 306 R CB -0.274 30.071 30.300 0.074 0.000 1.317 306 R HN 0.138 nan 8.270 nan 0.000 0.568 307 L N 0.862 122.047 121.223 -0.063 0.000 2.601 307 L HA 0.078 4.429 4.340 0.017 0.000 0.277 307 L C 1.217 178.097 176.870 0.017 0.000 1.219 307 L CA 1.849 56.658 54.840 -0.052 0.000 0.915 307 L CB 0.345 42.266 42.059 -0.230 0.000 1.160 307 L HN 0.670 nan 8.230 nan 0.000 0.494 308 G N 2.114 110.948 108.800 0.056 0.000 2.213 308 G HA2 -0.226 3.744 3.960 0.017 0.000 0.226 308 G HA3 -0.226 3.744 3.960 0.017 0.000 0.226 308 G C 0.502 175.373 174.900 -0.049 0.000 0.992 308 G CA 0.095 45.191 45.100 -0.006 0.000 0.632 308 G HN 0.771 nan 8.290 nan 0.000 0.511 309 H N 0.250 119.368 119.070 0.080 0.000 2.615 309 H HA 0.381 4.947 4.556 0.017 0.000 0.363 309 H C 0.716 176.139 175.328 0.159 0.000 1.148 309 H CA 0.283 56.395 56.048 0.107 0.000 1.401 309 H CB 1.335 31.169 29.762 0.120 0.000 1.461 309 H HN 0.075 nan 8.280 nan 0.000 0.588 310 V N 4.441 124.556 119.914 0.335 0.000 2.493 310 V HA -0.110 4.020 4.120 0.017 0.000 0.292 310 V C 1.431 177.743 176.094 0.363 0.000 1.016 310 V CA 0.704 63.211 62.300 0.345 0.000 1.097 310 V CB 0.165 32.247 31.823 0.431 0.000 0.947 310 V HN 0.740 nan 8.190 nan 0.000 0.479 311 M N 4.585 124.344 119.600 0.265 0.000 2.516 311 M HA 0.267 4.757 4.480 0.017 0.000 0.259 311 M C 0.086 176.414 176.300 0.047 0.000 1.146 311 M CA 0.727 56.140 55.300 0.187 0.000 1.122 311 M CB 0.951 33.657 32.600 0.175 0.000 1.341 311 M HN 0.492 nan 8.290 nan 0.000 0.478 312 V N 0.078 120.010 119.914 0.029 0.000 3.108 312 V HA 0.405 4.535 4.120 0.017 0.000 0.287 312 V C -2.235 173.893 176.094 0.056 0.000 1.436 312 V CA -0.906 61.234 62.300 -0.267 0.000 1.001 312 V CB 2.213 33.660 31.823 -0.627 0.000 1.141 312 V HN 0.348 nan 8.190 nan 0.000 0.443 313 Y N 4.261 124.530 120.300 -0.053 0.000 2.524 313 Y HA 0.822 5.383 4.550 0.017 0.000 0.347 313 Y C -1.507 174.455 175.900 0.103 0.000 1.005 313 Y CA -1.573 56.592 58.100 0.108 0.000 1.025 313 Y CB 1.554 40.051 38.460 0.061 0.000 1.275 313 Y HN 0.732 nan 8.280 nan 0.000 0.460 314 Y N 3.905 124.342 120.300 0.229 0.000 2.356 314 Y HA 0.311 4.871 4.550 0.017 0.000 0.334 314 Y C -0.665 175.304 175.900 0.115 0.000 0.958 314 Y CA -1.686 56.475 58.100 0.102 0.000 1.196 314 Y CB 0.364 38.917 38.460 0.154 0.000 1.137 314 Y HN 0.930 nan 8.280 nan 0.000 0.485 315 H N 7.609 126.634 119.070 -0.075 0.000 3.008 315 H HA 0.200 4.767 4.556 0.017 0.000 0.268 315 H C 0.832 175.891 175.328 -0.448 0.000 1.323 315 H CA 0.135 56.026 56.048 -0.261 0.000 1.401 315 H CB 0.570 30.233 29.762 -0.166 0.000 1.556 315 H HN 0.947 nan 8.280 nan 0.000 0.502 316 R N 3.742 123.702 120.500 -0.900 0.000 2.087 316 R HA -0.002 4.348 4.340 0.017 0.000 0.216 316 R C -0.271 175.546 176.300 -0.805 0.000 1.114 316 R CA 0.467 55.907 56.100 -1.099 0.000 1.002 316 R CB 0.428 29.908 30.300 -1.366 0.000 0.903 316 R HN 0.482 nan 8.270 nan 0.000 0.445 317 W N 0.297 121.434 121.300 -0.271 0.000 2.322 317 W HA 0.473 5.144 4.660 0.017 0.000 0.321 317 W C 0.506 176.945 176.519 -0.133 0.000 0.991 317 W CA -0.839 56.429 57.345 -0.128 0.000 1.448 317 W CB 1.634 31.085 29.460 -0.015 0.000 1.239 317 W HN 0.179 nan 8.180 nan 0.000 0.399 318 A N 1.646 124.473 122.820 0.013 0.000 1.969 318 A HA -0.224 4.106 4.320 0.017 0.000 0.218 318 A C 1.964 179.690 177.584 0.235 0.000 1.169 318 A CA 2.052 54.137 52.037 0.081 0.000 0.635 318 A CB -0.292 18.789 19.000 0.136 0.000 0.810 318 A HN 0.692 nan 8.150 nan 0.000 0.445 319 D N -0.693 119.806 120.400 0.165 0.000 2.234 319 D HA -0.095 4.555 4.640 0.017 0.000 0.205 319 D C -0.216 176.084 176.300 -0.000 0.000 0.962 319 D CA 0.761 54.814 54.000 0.088 0.000 0.855 319 D CB -0.232 40.608 40.800 0.067 0.000 0.951 319 D HN 0.284 nan 8.370 nan 0.000 0.500 320 D N 1.088 121.469 120.400 -0.031 0.000 2.441 320 D HA 0.170 4.820 4.640 0.017 0.000 0.231 320 D C -1.850 174.116 176.300 -0.557 0.000 1.073 320 D CA -2.414 51.477 54.000 -0.182 0.000 0.850 320 D CB 2.082 42.828 40.800 -0.091 0.000 1.062 320 D HN -0.109 nan 8.370 nan 0.000 0.524 321 P HA -0.008 nan 4.420 nan 0.000 0.245 321 P C 0.060 176.755 177.300 -1.008 0.000 1.212 321 P CA 0.554 62.741 63.100 -1.521 0.000 0.774 321 P CB 0.014 31.208 31.700 -0.843 0.000 0.999 322 H N -1.891 116.980 119.070 -0.333 0.000 2.486 322 H HA 0.247 4.813 4.556 0.017 0.000 0.284 322 H C 0.931 176.289 175.328 0.049 0.000 1.103 322 H CA -0.507 55.495 56.048 -0.076 0.000 1.089 322 H CB 0.402 30.171 29.762 0.011 0.000 1.603 322 H HN 0.036 nan 8.280 nan 0.000 0.557 323 Q N 0.580 120.440 119.800 0.100 0.000 2.185 323 Q HA 0.202 4.552 4.340 0.017 0.000 0.225 323 Q C 0.225 176.349 176.000 0.207 0.000 0.983 323 Q CA -0.731 55.217 55.803 0.241 0.000 0.950 323 Q CB 1.665 30.591 28.738 0.314 0.000 1.176 323 Q HN 0.287 nan 8.270 nan 0.000 0.510 324 I N 2.281 122.910 120.570 0.098 0.000 2.471 324 I HA 0.070 4.250 4.170 0.017 0.000 0.286 324 I C 0.298 176.402 176.117 -0.022 0.000 1.079 324 I CA -0.045 61.179 61.300 -0.126 0.000 1.398 324 I CB -0.098 37.634 38.000 -0.446 0.000 1.403 324 I HN 0.316 nan 8.210 nan 0.000 0.530 325 I N 6.381 126.928 120.570 -0.038 0.000 2.321 325 I HA 0.197 4.378 4.170 0.017 0.000 0.291 325 I C 0.595 176.684 176.117 -0.047 0.000 0.998 325 I CA -0.424 60.852 61.300 -0.040 0.000 1.227 325 I CB 1.341 39.312 38.000 -0.049 0.000 1.368 325 I HN 0.525 nan 8.210 nan 0.000 0.466 326 T N 2.139 116.706 114.554 0.023 0.000 2.882 326 T HA 0.601 4.961 4.350 0.017 0.000 0.287 326 T C 0.328 174.957 174.700 -0.119 0.000 0.992 326 T CA -0.687 61.366 62.100 -0.078 0.000 1.076 326 T CB 1.445 70.286 68.868 -0.045 0.000 0.961 326 T HN 0.686 nan 8.240 nan 0.000 0.490 327 T N 0.104 114.457 114.554 -0.334 0.000 2.918 327 T HA 0.665 5.025 4.350 0.017 0.000 0.286 327 T C -1.303 173.044 174.700 -0.587 0.000 1.026 327 T CA -0.862 61.119 62.100 -0.199 0.000 1.031 327 T CB 0.800 69.647 68.868 -0.036 0.000 1.046 327 T HN 0.653 nan 8.240 nan 0.000 0.479 328 Y N 1.529 121.823 120.300 -0.010 0.000 2.421 328 Y HA 0.657 5.217 4.550 0.017 0.000 0.339 328 Y C -0.532 175.399 175.900 0.052 0.000 0.996 328 Y CA -1.341 56.708 58.100 -0.085 0.000 1.046 328 Y CB 1.921 40.319 38.460 -0.104 0.000 1.226 328 Y HN 0.912 nan 8.280 nan 0.000 0.445 329 L N 0.939 122.270 121.223 0.179 0.000 2.469 329 L HA 0.807 5.157 4.340 0.017 0.000 0.256 329 L C -2.089 174.942 176.870 0.269 0.000 1.006 329 L CA -1.076 53.891 54.840 0.212 0.000 0.832 329 L CB 1.821 43.951 42.059 0.118 0.000 1.421 329 L HN 0.541 nan 8.230 nan 0.000 0.410 330 L N 1.205 122.568 121.223 0.233 0.000 2.325 330 L HA 0.630 4.980 4.340 0.017 0.000 0.278 330 L C 0.802 177.765 176.870 0.155 0.000 1.023 330 L CA -0.449 54.520 54.840 0.216 0.000 0.811 330 L CB 2.018 44.199 42.059 0.203 0.000 1.249 330 L HN 0.741 nan 8.230 nan 0.000 0.431 331 R N 1.153 121.734 120.500 0.136 0.000 2.397 331 R HA 0.161 4.511 4.340 0.017 0.000 0.241 331 R C -0.334 176.025 176.300 0.097 0.000 0.914 331 R CA -0.073 56.083 56.100 0.094 0.000 1.071 331 R CB 0.247 30.593 30.300 0.076 0.000 1.116 331 R HN 0.658 nan 8.270 nan 0.000 0.524 332 N N 0.146 118.921 118.700 0.125 0.000 2.284 332 N HA 0.154 4.904 4.740 0.017 0.000 0.289 332 N C -1.537 174.098 175.510 0.207 0.000 1.179 332 N CA -0.507 52.619 53.050 0.128 0.000 0.774 332 N CB 2.146 40.668 38.487 0.058 0.000 1.548 332 N HN -0.066 nan 8.380 nan 0.000 0.473 333 H N 0.510 119.644 119.070 0.106 0.000 3.085 333 H HA 0.290 4.856 4.556 0.018 0.000 0.356 333 H C -2.383 173.050 175.328 0.174 0.000 1.178 333 H CA -0.929 55.201 56.048 0.137 0.000 1.214 333 H CB 2.611 32.391 29.762 0.029 0.000 1.881 333 H HN 0.279 nan 8.280 nan 0.000 0.538 334 P HA -0.094 nan 4.420 nan 0.000 0.217 334 P C 0.141 177.560 177.300 0.199 0.000 1.148 334 P CA 1.270 64.396 63.100 0.043 0.000 0.828 334 P CB 0.360 32.031 31.700 -0.049 0.000 0.783 335 D N -2.783 117.903 120.400 0.476 0.000 2.358 335 D HA 0.134 4.784 4.640 0.017 0.000 0.224 335 D C -0.071 176.165 176.300 -0.106 0.000 1.123 335 D CA 0.235 54.346 54.000 0.185 0.000 0.833 335 D CB -0.158 40.715 40.800 0.123 0.000 0.946 335 D HN 0.252 nan 8.370 nan 0.000 0.505 336 Y N -0.069 120.321 120.300 0.150 0.000 2.588 336 Y HA 0.534 5.094 4.550 0.017 0.000 0.343 336 Y C 0.045 175.984 175.900 0.065 0.000 1.065 336 Y CA -1.649 56.495 58.100 0.074 0.000 1.038 336 Y CB 1.357 39.840 38.460 0.039 0.000 1.297 336 Y HN -0.186 nan 8.280 nan 0.000 0.467 337 A N 1.165 124.103 122.820 0.196 0.000 2.425 337 A HA 0.255 4.585 4.320 0.017 0.000 0.249 337 A C -0.621 177.041 177.584 0.130 0.000 1.084 337 A CA -0.481 51.631 52.037 0.124 0.000 0.781 337 A CB -0.099 18.952 19.000 0.085 0.000 1.019 337 A HN 0.679 nan 8.150 nan 0.000 0.490 338 D N 1.933 122.389 120.400 0.093 0.000 2.488 338 D HA 0.130 4.780 4.640 0.017 0.000 0.238 338 D C 0.182 176.520 176.300 0.064 0.000 1.138 338 D CA 0.687 54.734 54.000 0.078 0.000 0.873 338 D CB 0.557 41.392 40.800 0.057 0.000 1.183 338 D HN 0.251 nan 8.370 nan 0.000 0.458 339 K N 1.306 121.740 120.400 0.056 0.000 2.249 339 K HA 0.200 4.530 4.320 0.017 0.000 0.280 339 K C 0.448 177.062 176.600 0.023 0.000 1.033 339 K CA -0.397 55.909 56.287 0.032 0.000 0.946 339 K CB 0.754 33.264 32.500 0.017 0.000 1.005 339 K HN 0.519 nan 8.250 nan 0.000 0.469 340 T N -0.611 113.950 114.554 0.012 0.000 2.868 340 T HA 0.066 4.427 4.350 0.017 0.000 0.292 340 T C 1.327 176.023 174.700 -0.006 0.000 1.028 340 T CA -0.300 61.803 62.100 0.006 0.000 1.059 340 T CB 0.881 69.750 68.868 0.002 0.000 0.991 340 T HN 0.455 nan 8.240 nan 0.000 0.531 341 Q N 0.385 120.180 119.800 -0.009 0.000 2.061 341 Q HA -0.210 4.140 4.340 0.017 0.000 0.204 341 Q C 2.293 178.274 176.000 -0.032 0.000 0.984 341 Q CA 2.108 57.897 55.803 -0.023 0.000 0.846 341 Q CB -0.204 28.517 28.738 -0.027 0.000 0.902 341 Q HN 0.973 nan 8.270 nan 0.000 0.421 342 E N 1.164 121.347 120.200 -0.027 0.000 2.058 342 E HA -0.261 4.099 4.350 0.017 0.000 0.194 342 E C 1.914 178.492 176.600 -0.036 0.000 0.997 342 E CA 1.621 58.002 56.400 -0.030 0.000 0.801 342 E CB -0.020 29.666 29.700 -0.023 0.000 0.746 342 E HN 0.505 nan 8.360 nan 0.000 0.450 343 E N -0.251 119.928 120.200 -0.034 0.000 2.152 343 E HA -0.150 4.210 4.350 0.017 0.000 0.192 343 E C 2.219 178.777 176.600 -0.070 0.000 0.983 343 E CA 1.219 57.592 56.400 -0.046 0.000 0.818 343 E CB -0.412 29.266 29.700 -0.036 0.000 0.758 343 E HN 0.293 nan 8.360 nan 0.000 0.467 344 C N 0.981 120.244 119.300 -0.062 0.000 2.440 344 C HA 0.032 4.503 4.460 0.017 0.000 0.278 344 C C 2.777 177.723 174.990 -0.072 0.000 1.295 344 C CA 0.867 59.841 59.018 -0.073 0.000 1.738 344 C CB -1.115 26.599 27.740 -0.044 0.000 1.987 344 C HN 0.491 nan 8.230 nan 0.000 0.492 345 R N 0.779 121.242 120.500 -0.062 0.000 2.091 345 R HA -0.209 4.141 4.340 0.017 0.000 0.238 345 R C 2.280 178.542 176.300 -0.063 0.000 1.136 345 R CA 1.857 57.920 56.100 -0.062 0.000 0.959 345 R CB -0.351 29.915 30.300 -0.057 0.000 0.856 345 R HN 0.453 nan 8.270 nan 0.000 0.437 346 Q N 0.387 120.150 119.800 -0.062 0.000 2.096 346 Q HA -0.135 4.216 4.340 0.017 0.000 0.204 346 Q C 1.930 177.886 176.000 -0.074 0.000 0.982 346 Q CA 2.050 57.817 55.803 -0.061 0.000 0.850 346 Q CB -0.120 28.586 28.738 -0.053 0.000 0.901 346 Q HN 0.395 nan 8.270 nan 0.000 0.422 347 M N -1.253 118.286 119.600 -0.101 0.000 2.213 347 M HA -0.156 4.334 4.480 0.017 0.000 0.263 347 M C 1.947 178.204 176.300 -0.071 0.000 1.062 347 M CA 0.978 56.204 55.300 -0.124 0.000 1.105 347 M CB -0.102 32.330 32.600 -0.280 0.000 1.385 347 M HN 0.087 nan 8.290 nan 0.000 0.417 348 V N 0.987 120.865 119.914 -0.061 0.000 2.282 348 V HA -0.297 3.833 4.120 0.017 0.000 0.249 348 V C 2.258 178.311 176.094 -0.067 0.000 1.057 348 V CA 1.820 64.093 62.300 -0.044 0.000 1.032 348 V CB -0.706 31.085 31.823 -0.053 0.000 0.645 348 V HN 0.470 nan 8.190 nan 0.000 0.447 349 L N -0.353 120.827 121.223 -0.072 0.000 2.005 349 L HA -0.153 4.197 4.340 0.017 0.000 0.207 349 L C 2.436 179.248 176.870 -0.098 0.000 1.072 349 L CA 1.704 56.498 54.840 -0.076 0.000 0.744 349 L CB -0.894 41.129 42.059 -0.061 0.000 0.895 349 L HN 0.322 nan 8.230 nan 0.000 0.433 350 D N 0.055 120.399 120.400 -0.093 0.000 2.117 350 D HA -0.170 4.480 4.640 0.017 0.000 0.197 350 D C 1.796 177.976 176.300 -0.200 0.000 0.987 350 D CA 1.218 55.154 54.000 -0.105 0.000 0.829 350 D CB -0.278 40.488 40.800 -0.057 0.000 0.961 350 D HN 0.296 nan 8.370 nan 0.000 0.460 351 D N -0.027 120.224 120.400 -0.248 0.000 2.117 351 D HA -0.076 4.574 4.640 0.017 0.000 0.198 351 D C 2.101 177.808 176.300 -0.989 0.000 0.982 351 D CA 0.569 54.202 54.000 -0.611 0.000 0.828 351 D CB -0.135 40.462 40.800 -0.338 0.000 0.967 351 D HN 0.092 nan 8.370 nan 0.000 0.464 352 M N 0.529 119.872 119.600 -0.428 0.000 2.229 352 M HA -0.078 4.412 4.480 0.017 0.000 0.264 352 M C 2.014 178.204 176.300 -0.183 0.000 1.063 352 M CA 0.968 56.137 55.300 -0.219 0.000 1.114 352 M CB -0.740 31.803 32.600 -0.095 0.000 1.387 352 M HN 0.131 nan 8.290 nan 0.000 0.420 353 E N -0.198 119.883 120.200 -0.197 0.000 2.047 353 E HA -0.148 4.212 4.350 0.017 0.000 0.191 353 E C 1.651 178.160 176.600 -0.152 0.000 0.987 353 E CA 1.674 57.991 56.400 -0.139 0.000 0.799 353 E CB 0.194 29.830 29.700 -0.107 0.000 0.752 353 E HN 0.392 nan 8.360 nan 0.000 0.449 354 T N 0.758 115.171 114.554 -0.235 0.000 2.778 354 T HA -0.166 4.195 4.350 0.017 0.000 0.269 354 T C 1.213 175.906 174.700 -0.011 0.000 1.050 354 T CA 1.164 63.161 62.100 -0.171 0.000 1.137 354 T CB -0.284 68.434 68.868 -0.248 0.000 0.860 354 T HN 0.162 nan 8.240 nan 0.000 0.468 355 F N 0.723 120.676 119.950 0.006 0.000 2.748 355 F HA 0.348 4.885 4.527 0.017 0.000 0.299 355 F C 2.054 177.713 175.800 -0.235 0.000 1.154 355 F CA -0.374 57.637 58.000 0.018 0.000 1.446 355 F CB -1.098 38.003 39.000 0.167 0.000 1.112 355 F HN 0.305 nan 8.300 nan 0.000 0.584 356 G N 0.222 108.931 108.800 -0.153 0.000 2.149 356 G HA2 -0.258 3.712 3.960 0.017 0.000 0.235 356 G HA3 -0.258 3.712 3.960 0.017 0.000 0.235 356 G C -0.051 174.478 174.900 -0.617 0.000 1.018 356 G CA 0.019 44.902 45.100 -0.361 0.000 0.728 356 G HN 0.521 nan 8.290 nan 0.000 0.508 357 H N -0.268 118.800 119.070 -0.003 0.000 2.511 357 H HA 0.244 4.810 4.556 0.017 0.000 0.228 357 H C -2.662 172.627 175.328 -0.065 0.000 1.424 357 H CA -1.221 54.797 56.048 -0.051 0.000 1.321 357 H CB 1.129 30.797 29.762 -0.157 0.000 1.720 357 H HN 0.319 nan 8.280 nan 0.000 0.512 358 P HA -0.027 nan 4.420 nan 0.000 0.268 358 P C 0.650 177.951 177.300 0.002 0.000 1.205 358 P CA -0.151 62.943 63.100 -0.011 0.000 0.771 358 P CB 1.538 33.227 31.700 -0.017 0.000 0.858 359 V N 4.141 124.041 119.914 -0.023 0.000 2.521 359 V HA -0.010 4.121 4.120 0.017 0.000 0.286 359 V C 1.655 177.739 176.094 -0.017 0.000 1.034 359 V CA 0.580 62.865 62.300 -0.026 0.000 1.045 359 V CB -0.055 31.739 31.823 -0.048 0.000 0.974 359 V HN 0.580 nan 8.190 nan 0.000 0.480 360 E N 2.984 123.179 120.200 -0.007 0.000 2.276 360 E HA 0.109 4.469 4.350 0.017 0.000 0.193 360 E C 0.348 176.931 176.600 -0.027 0.000 0.983 360 E CA 0.227 56.623 56.400 -0.007 0.000 0.861 360 E CB 0.464 30.170 29.700 0.012 0.000 0.817 360 E HN 0.453 nan 8.360 nan 0.000 0.485 361 K N 0.648 121.021 120.400 -0.046 0.000 2.583 361 K HA 0.317 4.647 4.320 0.017 0.000 0.260 361 K C -2.110 174.432 176.600 -0.096 0.000 0.931 361 K CA -0.151 56.096 56.287 -0.066 0.000 0.849 361 K CB 1.147 33.605 32.500 -0.070 0.000 1.347 361 K HN -0.101 nan 8.250 nan 0.000 0.425 362 I N 6.969 127.483 120.570 -0.094 0.000 2.307 362 I HA 0.326 4.506 4.170 0.017 0.000 0.289 362 I C 1.309 177.355 176.117 -0.118 0.000 1.021 362 I CA -0.496 60.737 61.300 -0.113 0.000 1.224 362 I CB 1.066 39.009 38.000 -0.095 0.000 1.376 362 I HN 0.721 nan 8.210 nan 0.000 0.470 363 I N 1.884 122.356 120.570 -0.164 0.000 3.265 363 I HA 0.355 4.536 4.170 0.017 0.000 0.282 363 I C 0.582 176.642 176.117 -0.094 0.000 1.207 363 I CA 0.530 61.739 61.300 -0.152 0.000 1.449 363 I CB 0.375 38.219 38.000 -0.260 0.000 1.121 363 I HN 0.542 nan 8.210 nan 0.000 0.442 364 E N 1.143 121.290 120.200 -0.088 0.000 2.366 364 E HA 0.419 4.779 4.350 0.017 0.000 0.278 364 E C -1.393 175.171 176.600 -0.061 0.000 0.923 364 E CA -0.679 55.704 56.400 -0.029 0.000 0.761 364 E CB 2.221 31.972 29.700 0.086 0.000 1.231 364 E HN 0.325 nan 8.360 nan 0.000 0.443 365 E N 2.852 123.002 120.200 -0.084 0.000 2.321 365 E HA 0.298 4.658 4.350 0.017 0.000 0.278 365 E C -1.847 174.636 176.600 -0.194 0.000 0.902 365 E CA -0.543 55.780 56.400 -0.129 0.000 0.758 365 E CB 1.928 31.557 29.700 -0.119 0.000 1.213 365 E HN 0.289 nan 8.360 nan 0.000 0.426 366 Q N 2.086 121.720 119.800 -0.277 0.000 2.263 366 Q HA 0.341 4.691 4.340 0.017 0.000 0.266 366 Q C -1.776 173.926 176.000 -0.496 0.000 1.002 366 Q CA -0.456 55.045 55.803 -0.503 0.000 0.790 366 Q CB 2.159 30.385 28.738 -0.853 0.000 1.272 366 Q HN 0.453 nan 8.270 nan 0.000 0.435 367 T N 4.014 118.349 114.554 -0.364 0.000 2.728 367 T HA 0.365 4.726 4.350 0.017 0.000 0.296 367 T C -0.835 173.752 174.700 -0.188 0.000 0.940 367 T CA -0.144 61.840 62.100 -0.192 0.000 1.013 367 T CB 0.048 68.884 68.868 -0.053 0.000 0.912 367 T HN 0.405 nan 8.240 nan 0.000 0.484 368 W N 2.095 123.440 121.300 0.074 0.000 2.316 368 W HA 0.383 5.053 4.660 0.017 0.000 0.321 368 W C 0.307 176.980 176.519 0.256 0.000 1.203 368 W CA -1.250 56.195 57.345 0.166 0.000 1.214 368 W CB 0.436 30.022 29.460 0.211 0.000 1.169 368 W HN 0.619 nan 8.180 nan 0.000 0.561 369 Y N 4.572 125.107 120.300 0.392 0.000 2.650 369 Y HA 0.073 4.633 4.550 0.016 0.000 0.342 369 Y C -1.052 175.070 175.900 0.370 0.000 1.110 369 Y CA -0.126 58.125 58.100 0.252 0.000 1.438 369 Y CB -0.350 38.143 38.460 0.056 0.000 1.181 369 Y HN 0.379 nan 8.280 nan 0.000 0.526 370 Y N 6.720 126.900 120.300 -0.201 0.000 2.512 370 Y HA 0.334 4.895 4.550 0.018 0.000 0.348 370 Y C -0.757 175.081 175.900 -0.102 0.000 0.990 370 Y CA -1.985 56.078 58.100 -0.062 0.000 1.033 370 Y CB 0.715 39.246 38.460 0.119 0.000 1.259 370 Y HN 0.561 nan 8.280 nan 0.000 0.461 371 F N 6.048 125.576 119.950 -0.703 0.000 2.594 371 F HA -0.151 4.387 4.527 0.018 0.000 0.208 371 F C -2.511 173.178 175.800 -0.185 0.000 1.032 371 F CA -0.800 56.906 58.000 -0.489 0.000 0.877 371 F CB -1.003 37.803 39.000 -0.322 0.000 0.814 371 F HN 0.235 nan 8.300 nan 0.000 0.844 372 P HA 0.150 nan 4.420 nan 0.000 0.268 372 P C -0.247 176.718 177.300 -0.557 0.000 1.204 372 P CA 0.862 63.716 63.100 -0.411 0.000 0.768 372 P CB 0.903 32.514 31.700 -0.148 0.000 0.842 373 H N -0.007 118.634 119.070 -0.716 0.000 2.863 373 H HA 0.517 5.083 4.556 0.016 0.000 0.274 373 H C -1.360 173.664 175.328 -0.506 0.000 1.457 373 H CA -0.961 54.648 56.048 -0.732 0.000 1.151 373 H CB 0.586 29.475 29.762 -1.454 0.000 1.844 373 H HN 0.284 nan 8.280 nan 0.000 0.562 374 V N -0.785 118.998 119.914 -0.218 0.000 2.960 374 V HA 0.622 4.752 4.120 0.017 0.000 0.315 374 V C 0.658 176.835 176.094 0.137 0.000 1.087 374 V CA -0.362 61.792 62.300 -0.244 0.000 0.982 374 V CB 1.276 32.737 31.823 -0.603 0.000 1.039 374 V HN 1.118 nan 8.190 nan 0.000 0.437 375 S N 1.234 116.975 115.700 0.068 0.000 2.580 375 S HA 0.107 4.587 4.470 0.017 0.000 0.266 375 S C 1.375 176.113 174.600 0.230 0.000 1.354 375 S CA 0.650 58.944 58.200 0.156 0.000 1.008 375 S CB 0.866 64.117 63.200 0.084 0.000 0.898 375 S HN 1.278 nan 8.310 nan 0.000 0.555 376 S N 0.237 116.063 115.700 0.210 0.000 2.359 376 S HA -0.194 4.286 4.470 0.017 0.000 0.224 376 S C 1.819 176.540 174.600 0.202 0.000 1.035 376 S CA 1.697 60.015 58.200 0.197 0.000 1.018 376 S CB -0.834 62.450 63.200 0.140 0.000 0.876 376 S HN 0.844 nan 8.310 nan 0.000 0.448 377 E N 0.087 120.380 120.200 0.154 0.000 2.065 377 E HA -0.219 4.142 4.350 0.017 0.000 0.201 377 E C 1.537 178.236 176.600 0.165 0.000 1.016 377 E CA 1.783 58.265 56.400 0.136 0.000 0.818 377 E CB -0.159 29.599 29.700 0.097 0.000 0.749 377 E HN 0.486 nan 8.360 nan 0.000 0.453 378 D N -0.795 119.703 120.400 0.163 0.000 2.144 378 D HA -0.146 4.504 4.640 0.017 0.000 0.200 378 D C 1.650 178.110 176.300 0.267 0.000 0.978 378 D CA 0.769 54.880 54.000 0.185 0.000 0.833 378 D CB -0.446 40.414 40.800 0.100 0.000 0.961 378 D HN 0.301 nan 8.370 nan 0.000 0.470 379 Y N 1.815 122.212 120.300 0.162 0.000 2.097 379 Y HA -0.233 4.327 4.550 0.017 0.000 0.282 379 Y C 2.245 178.272 175.900 0.211 0.000 1.152 379 Y CA 1.638 59.870 58.100 0.219 0.000 1.136 379 Y CB 0.180 38.754 38.460 0.190 0.000 0.975 379 Y HN -0.150 nan 8.280 nan 0.000 0.498 380 K N -0.254 120.398 120.400 0.420 0.000 2.063 380 K HA -0.198 4.132 4.320 0.017 0.000 0.208 380 K C 2.018 178.754 176.600 0.226 0.000 1.048 380 K CA 1.159 57.622 56.287 0.293 0.000 0.928 380 K CB -0.387 32.234 32.500 0.201 0.000 0.713 380 K HN 0.364 nan 8.250 nan 0.000 0.442 381 A N 0.500 123.445 122.820 0.209 0.000 2.248 381 A HA 0.100 4.430 4.320 0.017 0.000 0.210 381 A C 1.228 178.922 177.584 0.184 0.000 1.174 381 A CA 0.990 53.132 52.037 0.173 0.000 0.750 381 A CB -0.494 18.601 19.000 0.157 0.000 0.780 381 A HN 0.473 nan 8.150 nan 0.000 0.478 382 G N -2.839 106.081 108.800 0.199 0.000 2.140 382 G HA2 -0.312 3.658 3.960 0.017 0.000 0.211 382 G HA3 -0.312 3.658 3.960 0.017 0.000 0.211 382 G C 0.437 175.420 174.900 0.139 0.000 1.013 382 G CA 0.413 45.605 45.100 0.153 0.000 0.705 382 G HN 0.653 nan 8.290 nan 0.000 0.508 383 W N -0.067 121.219 121.300 -0.023 0.000 2.302 383 W HA -0.200 4.470 4.660 0.018 0.000 0.320 383 W C 2.178 178.541 176.519 -0.261 0.000 1.241 383 W CA 2.565 59.851 57.345 -0.099 0.000 1.264 383 W CB -0.223 29.097 29.460 -0.233 0.000 1.154 383 W HN 0.396 nan 8.180 nan 0.000 0.483 384 Y N 0.198 120.599 120.300 0.170 0.000 2.373 384 Y HA -0.109 4.450 4.550 0.016 0.000 0.293 384 Y C 2.343 178.250 175.900 0.012 0.000 1.129 384 Y CA 1.796 59.960 58.100 0.107 0.000 1.226 384 Y CB -0.812 37.680 38.460 0.054 0.000 1.000 384 Y HN 0.078 nan 8.280 nan 0.000 0.549 385 E N 0.055 120.323 120.200 0.113 0.000 2.051 385 E HA -0.253 4.107 4.350 0.017 0.000 0.192 385 E C 2.042 178.597 176.600 -0.076 0.000 0.991 385 E CA 1.393 57.826 56.400 0.055 0.000 0.799 385 E CB -0.041 29.690 29.700 0.050 0.000 0.748 385 E HN 0.151 nan 8.360 nan 0.000 0.449 386 K N 0.769 121.019 120.400 -0.250 0.000 1.985 386 K HA -0.131 4.199 4.320 0.017 0.000 0.210 386 K C 1.939 178.232 176.600 -0.512 0.000 1.047 386 K CA 1.294 57.291 56.287 -0.483 0.000 0.932 386 K CB -0.492 31.444 32.500 -0.940 0.000 0.716 386 K HN -0.045 nan 8.250 nan 0.000 0.439 387 V N 1.658 121.194 119.914 -0.630 0.000 2.427 387 V HA -0.163 3.967 4.120 0.017 0.000 0.248 387 V C 2.178 178.201 176.094 -0.119 0.000 1.051 387 V CA 1.880 63.865 62.300 -0.525 0.000 1.048 387 V CB -0.505 30.854 31.823 -0.773 0.000 0.666 387 V HN 0.354 nan 8.190 nan 0.000 0.456 388 E N 0.721 120.948 120.200 0.045 0.000 2.204 388 E HA -0.106 4.254 4.350 0.017 0.000 0.194 388 E C 2.317 178.997 176.600 0.134 0.000 0.989 388 E CA 1.229 57.758 56.400 0.215 0.000 0.824 388 E CB -0.422 29.478 29.700 0.333 0.000 0.756 388 E HN 0.634 nan 8.360 nan 0.000 0.477 389 G N 0.460 109.272 108.800 0.021 0.000 2.484 389 G HA2 -0.182 3.789 3.960 0.017 0.000 0.218 389 G HA3 -0.182 3.789 3.960 0.017 0.000 0.218 389 G C 1.487 176.355 174.900 -0.053 0.000 1.130 389 G CA 0.110 45.201 45.100 -0.015 0.000 0.784 389 G HN 0.165 nan 8.290 nan 0.000 0.543 390 M N 0.591 120.150 119.600 -0.070 0.000 2.561 390 M HA 0.142 4.632 4.480 0.017 0.000 0.238 390 M C 0.406 176.703 176.300 -0.005 0.000 1.131 390 M CA 0.170 55.444 55.300 -0.043 0.000 1.046 390 M CB 0.270 32.831 32.600 -0.065 0.000 1.532 390 M HN 0.018 nan 8.290 nan 0.000 0.497 391 Q N 1.065 120.838 119.800 -0.044 0.000 2.239 391 Q HA 0.075 4.425 4.340 0.017 0.000 0.286 391 Q C 1.149 176.757 176.000 -0.653 0.000 1.102 391 Q CA 1.163 56.787 55.803 -0.299 0.000 0.936 391 Q CB 0.338 28.838 28.738 -0.397 0.000 1.127 391 Q HN 0.696 nan 8.270 nan 0.000 0.380 392 G N 3.225 111.339 108.800 -1.143 0.000 2.194 392 G HA2 -0.302 3.668 3.960 0.017 0.000 0.236 392 G HA3 -0.302 3.668 3.960 0.017 0.000 0.236 392 G C 0.371 174.873 174.900 -0.664 0.000 0.987 392 G CA 0.154 44.481 45.100 -1.288 0.000 0.635 392 G HN 0.552 nan 8.290 nan 0.000 0.520 393 R N 1.128 121.369 120.500 -0.431 0.000 2.480 393 R HA 0.327 4.677 4.340 0.017 0.000 0.303 393 R C 1.021 177.179 176.300 -0.236 0.000 0.985 393 R CA 0.285 56.240 56.100 -0.241 0.000 1.051 393 R CB -0.122 30.103 30.300 -0.124 0.000 0.935 393 R HN 0.397 nan 8.270 nan 0.000 0.410 394 R N 3.544 123.941 120.500 -0.172 0.000 3.322 394 R HA -0.296 4.055 4.340 0.017 0.000 0.253 394 R C -0.444 175.745 176.300 -0.186 0.000 0.987 394 R CA 1.100 57.124 56.100 -0.127 0.000 0.666 394 R CB -1.992 28.275 30.300 -0.055 0.000 1.072 394 R HN 1.051 nan 8.270 nan 0.000 0.447 395 N N -2.291 116.238 118.700 -0.285 0.000 2.714 395 N HA -0.195 4.555 4.740 0.017 0.000 0.250 395 N C -0.916 174.352 175.510 -0.404 0.000 1.117 395 N CA 1.498 54.360 53.050 -0.314 0.000 0.719 395 N CB -0.493 37.924 38.487 -0.116 0.000 1.081 395 N HN 0.359 nan 8.380 nan 0.000 0.557 396 T N 0.606 114.782 114.554 -0.631 0.000 2.770 396 T HA 0.560 4.920 4.350 0.017 0.000 0.283 396 T C -0.429 173.604 174.700 -1.113 0.000 0.988 396 T CA -0.317 61.399 62.100 -0.640 0.000 0.957 396 T CB 0.679 69.252 68.868 -0.492 0.000 0.930 396 T HN 0.070 nan 8.240 nan 0.000 0.443 397 F N 2.025 121.659 119.950 -0.526 0.000 2.492 397 F HA 0.600 5.138 4.527 0.018 0.000 0.327 397 F C -0.497 175.016 175.800 -0.479 0.000 1.079 397 F CA -1.135 56.585 58.000 -0.467 0.000 0.967 397 F CB 1.326 40.251 39.000 -0.126 0.000 1.169 397 F HN 0.458 nan 8.300 nan 0.000 0.472 398 Y N 1.339 121.772 120.300 0.222 0.000 2.364 398 Y HA 0.760 5.321 4.550 0.019 0.000 0.340 398 Y C 0.226 176.278 175.900 0.252 0.000 0.975 398 Y CA -0.867 57.314 58.100 0.135 0.000 1.089 398 Y CB 1.510 40.028 38.460 0.097 0.000 1.192 398 Y HN 0.759 nan 8.280 nan 0.000 0.454 399 A N 1.189 124.182 122.820 0.289 0.000 2.765 399 A HA 0.920 5.250 4.320 0.017 0.000 0.305 399 A C 0.229 177.855 177.584 0.070 0.000 1.229 399 A CA -0.307 51.866 52.037 0.227 0.000 0.653 399 A CB 0.551 19.749 19.000 0.330 0.000 1.375 399 A HN 1.576 nan 8.150 nan 0.000 0.540 400 G N -0.833 107.998 108.800 0.052 0.000 2.642 400 G HA2 -0.152 3.818 3.960 0.017 0.000 0.231 400 G HA3 -0.152 3.818 3.960 0.017 0.000 0.231 400 G C 0.396 175.291 174.900 -0.008 0.000 1.338 400 G CA 0.670 45.788 45.100 0.030 0.000 0.883 400 G HN 0.899 nan 8.290 nan 0.000 0.570 401 E N -0.834 119.374 120.200 0.014 0.000 2.077 401 E HA -0.100 4.260 4.350 0.017 0.000 0.193 401 E C 2.587 179.217 176.600 0.051 0.000 0.989 401 E CA 1.256 57.659 56.400 0.004 0.000 0.800 401 E CB -0.032 29.646 29.700 -0.037 0.000 0.746 401 E HN 0.440 nan 8.360 nan 0.000 0.452 402 I N 0.932 121.535 120.570 0.054 0.000 2.335 402 I HA -0.243 3.938 4.170 0.017 0.000 0.251 402 I C 1.738 178.025 176.117 0.283 0.000 1.129 402 I CA 1.352 62.712 61.300 0.101 0.000 1.402 402 I CB 0.045 38.069 38.000 0.041 0.000 1.069 402 I HN 0.080 nan 8.210 nan 0.000 0.424 403 M N -0.597 119.097 119.600 0.157 0.000 2.595 403 M HA 0.100 4.591 4.480 0.017 0.000 0.248 403 M C 1.585 177.906 176.300 0.035 0.000 1.119 403 M CA 0.924 56.298 55.300 0.124 0.000 1.079 403 M CB -1.415 30.999 32.600 -0.311 0.000 1.472 403 M HN 0.550 nan 8.290 nan 0.000 0.501 404 S N -1.704 114.074 115.700 0.130 0.000 4.585 404 S HA 0.430 4.911 4.470 0.017 0.000 0.155 404 S C -0.229 174.686 174.600 0.524 0.000 0.954 404 S CA -0.521 57.827 58.200 0.247 0.000 1.213 404 S CB 1.394 64.651 63.200 0.096 0.000 1.901 404 S HN 0.197 nan 8.310 nan 0.000 0.805 405 F N 0.687 120.747 119.950 0.182 0.000 2.678 405 F HA 0.636 5.172 4.527 0.016 0.000 0.308 405 F C -0.071 175.741 175.800 0.020 0.000 1.118 405 F CA -0.232 57.868 58.000 0.167 0.000 0.959 405 F CB 1.440 40.475 39.000 0.059 0.000 1.305 405 F HN 0.558 nan 8.300 nan 0.000 0.443 406 G N 3.731 111.877 108.800 -1.090 0.000 3.197 406 G HA2 0.291 4.261 3.960 0.017 0.000 0.257 406 G HA3 0.291 4.261 3.960 0.017 0.000 0.257 406 G C -0.916 173.691 174.900 -0.488 0.000 0.835 406 G CA 0.031 44.702 45.100 -0.715 0.000 2.001 406 G HN 0.689 nan 8.290 nan 0.000 0.625 407 N N 0.107 118.717 118.700 -0.150 0.000 2.331 407 N HA 0.277 5.028 4.740 0.017 0.000 0.280 407 N C 0.511 176.002 175.510 -0.032 0.000 1.155 407 N CA -1.357 51.666 53.050 -0.046 0.000 0.822 407 N CB 1.007 39.499 38.487 0.008 0.000 1.619 407 N HN 0.037 nan 8.380 nan 0.000 0.476 408 F N 0.568 120.553 119.950 0.059 0.000 2.456 408 F HA 0.292 4.830 4.527 0.017 0.000 0.298 408 F C 1.514 177.332 175.800 0.030 0.000 1.104 408 F CA 0.413 58.438 58.000 0.042 0.000 1.435 408 F CB -0.322 38.723 39.000 0.075 0.000 1.078 408 F HN 0.534 nan 8.300 nan 0.000 0.546 409 D N 0.495 120.698 120.400 -0.328 0.000 2.123 409 D HA -0.148 4.503 4.640 0.017 0.000 0.200 409 D C 2.069 178.321 176.300 -0.080 0.000 0.976 409 D CA 1.242 55.031 54.000 -0.351 0.000 0.831 409 D CB -0.009 40.024 40.800 -1.279 0.000 0.974 409 D HN 0.152 nan 8.370 nan 0.000 0.469 410 E N 0.073 120.231 120.200 -0.070 0.000 2.077 410 E HA -0.139 4.221 4.350 0.017 0.000 0.193 410 E C 2.482 179.181 176.600 0.164 0.000 0.989 410 E CA 1.342 57.791 56.400 0.082 0.000 0.800 410 E CB -0.531 29.247 29.700 0.130 0.000 0.746 410 E HN 0.467 nan 8.360 nan 0.000 0.452 411 V N -1.126 118.875 119.914 0.145 0.000 2.453 411 V HA -0.169 3.961 4.120 0.017 0.000 0.247 411 V C 2.442 178.672 176.094 0.227 0.000 1.048 411 V CA 1.397 63.801 62.300 0.172 0.000 1.049 411 V CB -1.053 30.835 31.823 0.108 0.000 0.672 411 V HN 0.138 nan 8.190 nan 0.000 0.457 412 C N 0.449 119.887 119.300 0.230 0.000 2.446 412 C HA -0.092 4.378 4.460 0.017 0.000 0.277 412 C C 2.667 177.791 174.990 0.224 0.000 1.275 412 C CA 1.621 60.794 59.018 0.259 0.000 1.727 412 C CB -1.635 26.299 27.740 0.323 0.000 2.010 412 C HN 0.794 nan 8.230 nan 0.000 0.486 413 H N -1.724 117.396 119.070 0.084 0.000 2.352 413 H HA -0.258 4.309 4.556 0.018 0.000 0.299 413 H C 2.194 177.534 175.328 0.019 0.000 1.097 413 H CA 1.967 58.020 56.048 0.010 0.000 1.311 413 H CB -0.177 29.593 29.762 0.014 0.000 1.377 413 H HN 0.614 nan 8.280 nan 0.000 0.504 414 Y N 0.512 120.884 120.300 0.120 0.000 2.242 414 Y HA -0.184 4.376 4.550 0.015 0.000 0.291 414 Y C 2.687 178.621 175.900 0.056 0.000 1.137 414 Y CA 1.518 59.664 58.100 0.077 0.000 1.181 414 Y CB -0.074 38.458 38.460 0.120 0.000 0.989 414 Y HN 0.146 nan 8.280 nan 0.000 0.527 415 S N 0.141 115.962 115.700 0.202 0.000 2.368 415 S HA -0.190 4.290 4.470 0.017 0.000 0.224 415 S C 1.989 176.533 174.600 -0.093 0.000 1.029 415 S CA 1.385 59.640 58.200 0.092 0.000 0.988 415 S CB -0.300 62.986 63.200 0.143 0.000 0.838 415 S HN 0.426 nan 8.310 nan 0.000 0.462 416 K N 1.086 121.349 120.400 -0.227 0.000 2.032 416 K HA -0.179 4.151 4.320 0.017 0.000 0.209 416 K C 1.170 177.550 176.600 -0.366 0.000 1.048 416 K CA 1.826 57.737 56.287 -0.626 0.000 0.927 416 K CB -0.197 31.666 32.500 -1.062 0.000 0.712 416 K HN 0.165 nan 8.250 nan 0.000 0.441 417 D N 0.825 121.070 120.400 -0.258 0.000 2.224 417 D HA -0.125 4.525 4.640 0.017 0.000 0.205 417 D C 1.843 177.928 176.300 -0.357 0.000 0.965 417 D CA 0.459 54.302 54.000 -0.262 0.000 0.852 417 D CB -0.083 40.583 40.800 -0.223 0.000 0.947 417 D HN 0.161 nan 8.370 nan 0.000 0.494 418 L N 0.531 121.539 121.223 -0.358 0.000 2.042 418 L HA -0.167 4.183 4.340 0.017 0.000 0.210 418 L C 2.169 178.952 176.870 -0.145 0.000 1.076 418 L CA 1.213 55.907 54.840 -0.243 0.000 0.749 418 L CB -0.232 41.776 42.059 -0.086 0.000 0.893 418 L HN -0.135 nan 8.230 nan 0.000 0.432 419 V N -0.840 118.935 119.914 -0.232 0.000 2.295 419 V HA -0.313 3.817 4.120 0.017 0.000 0.246 419 V C 2.448 178.486 176.094 -0.092 0.000 1.049 419 V CA 2.312 64.468 62.300 -0.240 0.000 1.024 419 V CB -1.103 30.555 31.823 -0.276 0.000 0.648 419 V HN 0.553 nan 8.190 nan 0.000 0.447 420 T N -0.407 114.059 114.554 -0.148 0.000 2.788 420 T HA -0.178 4.182 4.350 0.017 0.000 0.268 420 T C 2.042 176.624 174.700 -0.198 0.000 1.044 420 T CA 1.362 63.384 62.100 -0.129 0.000 1.139 420 T CB -0.225 68.559 68.868 -0.141 0.000 0.867 420 T HN 0.407 nan 8.240 nan 0.000 0.454 421 R N -0.574 119.697 120.500 -0.381 0.000 2.119 421 R HA 0.089 4.439 4.340 0.017 0.000 0.222 421 R C 1.418 177.295 176.300 -0.705 0.000 1.088 421 R CA 1.063 56.743 56.100 -0.700 0.000 0.984 421 R CB -0.037 29.527 30.300 -1.227 0.000 0.884 421 R HN 0.398 nan 8.270 nan 0.000 0.447 422 F N -2.918 116.972 119.950 -0.101 0.000 2.784 422 F HA 0.231 4.767 4.527 0.015 0.000 0.316 422 F C 1.292 176.915 175.800 -0.295 0.000 1.026 422 F CA -0.316 57.566 58.000 -0.197 0.000 1.188 422 F CB 0.007 38.784 39.000 -0.372 0.000 0.999 422 F HN -0.176 nan 8.300 nan 0.000 0.605 423 F N 0.157 120.030 119.950 -0.129 0.000 2.343 423 F HA 0.145 4.683 4.527 0.017 0.000 0.286 423 F C 1.483 177.340 175.800 0.096 0.000 1.057 423 F CA 0.105 58.000 58.000 -0.175 0.000 1.365 423 F CB -0.403 38.223 39.000 -0.623 0.000 1.114 423 F HN -0.295 nan 8.300 nan 0.000 0.545 424 V N 0.000 120.075 119.914 0.268 0.000 2.409 424 V HA 0.000 4.130 4.120 0.017 0.000 0.244 424 V CA 0.000 62.456 62.300 0.261 0.000 1.235 424 V CB 0.000 31.914 31.823 0.152 0.000 1.184 424 V HN 0.000 nan 8.190 nan 0.000 0.556