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 3nxl_1_B DATA FIRST_RESID 11 DATA SEQUENCE TPRVTRXQVI PVAGRDSXLL NLCGAHAPYF TRNLVILDDS SGHTGVGEVP DATA SEQUENCE GGEGIRHALE RXTDLVVGQS IGRYQATLNA VRAALXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXRLD NVITAIEAAL LDLLGQHLDV PVAALLGEGQ DATA SEQUENCE QRDAVPXLAY LFYIGDRGRT DLPYRDEAQA RTPWFRLRNE EALTPAAIAR DATA SEQUENCE QAEAAVDRYG FADFKLKGGV XAGADEXEAI AAIKACFPDA RATLDPNGAW DATA SEQUENCE SLDEAVALCR GQGHLLAYAE DPCGPEGGYS GREVXAEFRR ATGIPTATNX DATA SEQUENCE IATDWRQXDH AVRLQAVDIP LADPHFWTXQ GSVRLAQLCR DWGLTWGSHS DATA SEQUENCE NNHFDVSLAX FTHAAAAAPG TITAIDTHWI WQEGDARLTR EPLKIVGGQV DATA SEQUENCE AVPERPGLGI ELDXAQVEAA HALYKEVGGT ARDDAVAXRY LVPGWTYDPK DATA SEQUENCE RPSFG 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.583 174.700 -0.195 0.000 1.109 11 T CA 0.000 61.984 62.100 -0.194 0.000 1.349 11 T CB 0.000 68.798 68.868 -0.116 0.000 0.612 12 P HA 0.409 nan 4.420 nan 0.000 0.265 12 P C -0.208 177.030 177.300 -0.103 0.000 1.193 12 P CA -0.334 62.671 63.100 -0.158 0.000 0.765 12 P CB 0.543 32.151 31.700 -0.153 0.000 0.823 13 R N 1.267 121.728 120.500 -0.065 0.000 2.573 13 R HA 0.476 4.816 4.340 0.000 0.000 0.272 13 R C -0.627 175.653 176.300 -0.034 0.000 1.009 13 R CA -0.913 55.161 56.100 -0.043 0.000 1.059 13 R CB 0.766 31.046 30.300 -0.034 0.000 1.112 13 R HN 0.189 nan 8.270 nan 0.000 0.517 14 V N 2.057 121.957 119.914 -0.024 0.000 2.470 14 V HA 0.028 4.148 4.120 0.000 0.000 0.276 14 V C 0.672 176.754 176.094 -0.020 0.000 1.040 14 V CA 0.635 62.923 62.300 -0.019 0.000 1.008 14 V CB 1.277 33.092 31.823 -0.013 0.000 0.990 14 V HN 0.895 nan 8.190 nan 0.000 0.477 15 T N 5.110 119.652 114.554 -0.020 0.000 3.039 15 T HA 0.178 4.528 4.350 0.000 0.000 0.250 15 T C 0.807 175.495 174.700 -0.020 0.000 1.052 15 T CA 0.612 62.700 62.100 -0.021 0.000 1.125 15 T CB 0.155 69.010 68.868 -0.023 0.000 0.908 15 T HN 0.594 nan 8.240 nan 0.000 0.473 19 V N 3.240 123.098 119.914 -0.095 0.000 2.384 19 V HA 0.581 4.701 4.120 0.000 0.000 0.287 19 V C -0.517 175.473 176.094 -0.172 0.000 1.020 19 V CA -0.345 61.889 62.300 -0.109 0.000 0.850 19 V CB 1.204 32.981 31.823 -0.076 0.000 0.987 19 V HN 0.579 nan 8.190 nan 0.000 0.436 20 I N 6.878 127.323 120.570 -0.208 0.000 2.476 20 I HA 0.378 4.548 4.170 0.000 0.000 0.281 20 I C -2.710 173.235 176.117 -0.287 0.000 1.040 20 I CA -1.985 59.126 61.300 -0.316 0.000 1.094 20 I CB 2.447 40.247 38.000 -0.333 0.000 1.219 20 I HN 0.397 nan 8.210 nan 0.000 0.450 21 P HA 0.192 nan 4.420 nan 0.000 0.271 21 P C -0.783 176.286 177.300 -0.384 0.000 1.216 21 P CA -0.181 62.565 63.100 -0.591 0.000 0.776 21 P CB 1.042 31.934 31.700 -1.347 0.000 0.881 22 V N -0.806 118.936 119.914 -0.288 0.000 2.971 22 V HA 0.953 5.073 4.120 0.000 0.000 0.309 22 V C -1.007 175.143 176.094 0.093 0.000 1.130 22 V CA -1.367 60.875 62.300 -0.096 0.000 0.964 22 V CB 1.769 33.410 31.823 -0.302 0.000 1.029 22 V HN 0.632 nan 8.190 nan 0.000 0.427 23 A N 1.638 124.532 122.820 0.123 0.000 2.413 23 A HA 1.086 5.406 4.320 0.000 0.000 0.307 23 A C 0.025 177.649 177.584 0.067 0.000 1.087 23 A CA -0.192 51.875 52.037 0.050 0.000 0.750 23 A CB 1.801 20.791 19.000 -0.017 0.000 1.296 23 A HN 2.212 nan 8.150 nan 0.000 0.423 24 G N 0.074 108.653 108.800 -0.369 0.000 2.694 24 G HA2 0.605 4.565 3.960 0.000 0.000 0.290 24 G HA3 0.605 4.565 3.960 0.000 0.000 0.290 24 G C -1.032 173.829 174.900 -0.065 0.000 1.386 24 G CA -0.889 44.071 45.100 -0.233 0.000 0.872 24 G HN 0.763 nan 8.290 nan 0.000 0.475 25 R N -0.042 120.542 120.500 0.140 0.000 2.500 25 R HA 0.560 4.900 4.340 0.000 0.000 0.275 25 R C -1.270 175.129 176.300 0.165 0.000 1.051 25 R CA -0.571 55.570 56.100 0.068 0.000 1.088 25 R CB 1.485 31.769 30.300 -0.026 0.000 1.063 25 R HN 0.506 nan 8.270 nan 0.000 0.511 26 D N -0.585 119.846 120.400 0.052 0.000 2.596 26 D HA 0.283 4.923 4.640 0.000 0.000 0.234 26 D C -0.738 175.575 176.300 0.020 0.000 1.181 26 D CA -0.398 53.633 54.000 0.053 0.000 0.856 26 D CB 2.080 42.936 40.800 0.093 0.000 1.498 26 D HN 0.294 nan 8.370 nan 0.000 0.446 30 L N 2.910 124.062 121.223 -0.118 0.000 2.357 30 L HA 0.594 4.934 4.340 0.000 0.000 0.273 30 L C -0.095 176.852 176.870 0.129 0.000 1.080 30 L CA -0.253 54.602 54.840 0.024 0.000 0.803 30 L CB 1.534 43.687 42.059 0.157 0.000 1.174 30 L HN 0.846 nan 8.230 nan 0.000 0.443 31 N N 0.503 119.258 118.700 0.092 0.000 3.277 31 N HA 0.230 4.970 4.740 0.000 0.000 0.278 31 N C 0.154 175.751 175.510 0.145 0.000 1.544 31 N CA -0.967 52.171 53.050 0.146 0.000 0.869 31 N CB 0.729 39.334 38.487 0.198 0.000 1.584 31 N HN 0.398 nan 8.380 nan 0.000 0.564 32 L N -0.435 120.899 121.223 0.186 0.000 2.127 32 L HA -0.102 4.238 4.340 0.000 0.000 0.211 32 L C 0.780 177.920 176.870 0.450 0.000 1.089 32 L CA 1.438 56.443 54.840 0.275 0.000 0.757 32 L CB -0.335 41.875 42.059 0.251 0.000 0.899 32 L HN 0.761 nan 8.230 nan 0.000 0.434 33 C N -0.459 119.031 119.300 0.316 0.000 2.697 33 C HA 0.427 4.887 4.460 0.000 0.000 0.267 33 C C 1.360 176.462 174.990 0.186 0.000 1.278 33 C CA 0.148 59.349 59.018 0.306 0.000 1.708 33 C CB -0.992 26.764 27.740 0.026 0.000 1.860 33 C HN 0.839 nan 8.230 nan 0.000 0.589 34 G N 0.206 108.933 108.800 -0.121 0.000 2.130 34 G HA2 0.395 4.355 3.960 0.000 0.000 0.151 34 G HA3 0.395 4.355 3.960 0.000 0.000 0.151 34 G C -1.168 173.547 174.900 -0.308 0.000 1.173 34 G CA 0.200 44.951 45.100 -0.581 0.000 1.278 34 G HN 0.931 nan 8.290 nan 0.000 0.479 35 A N -0.350 122.355 122.820 -0.191 0.000 2.422 35 A HA 0.785 5.105 4.320 0.000 0.000 0.302 35 A C -0.370 177.256 177.584 0.071 0.000 1.041 35 A CA -0.345 51.643 52.037 -0.083 0.000 0.708 35 A CB 0.583 19.512 19.000 -0.119 0.000 1.257 35 A HN 0.879 nan 8.150 nan 0.000 0.414 36 H N 1.120 120.127 119.070 -0.106 0.000 3.001 36 H HA 0.243 4.799 4.556 0.000 0.000 0.334 36 H C 1.134 176.484 175.328 0.037 0.000 1.034 36 H CA 0.381 56.383 56.048 -0.075 0.000 1.420 36 H CB 0.908 30.563 29.762 -0.178 0.000 1.405 36 H HN 0.879 nan 8.280 nan 0.000 0.593 37 A N 5.234 128.114 122.820 0.101 0.000 2.386 37 A HA 0.064 4.384 4.320 0.000 0.000 0.246 37 A C -1.173 176.339 177.584 -0.120 0.000 1.089 37 A CA -1.186 50.849 52.037 -0.004 0.000 0.790 37 A CB -0.015 18.970 19.000 -0.026 0.000 1.042 37 A HN 0.606 nan 8.150 nan 0.000 0.497 38 P HA -0.022 nan 4.420 nan 0.000 0.230 38 P C -0.565 176.326 177.300 -0.680 0.000 1.158 38 P CA 1.308 63.890 63.100 -0.864 0.000 0.769 38 P CB -0.059 30.817 31.700 -1.373 0.000 0.807 39 Y N -0.147 120.083 120.300 -0.116 0.000 2.499 39 Y HA 0.492 5.042 4.550 0.000 0.000 0.347 39 Y C 0.371 176.300 175.900 0.049 0.000 0.987 39 Y CA -1.526 56.544 58.100 -0.049 0.000 1.044 39 Y CB 1.443 39.831 38.460 -0.120 0.000 1.245 39 Y HN -0.223 nan 8.280 nan 0.000 0.461 40 F N -0.733 119.277 119.950 0.101 0.000 2.598 40 F HA 0.943 5.470 4.527 0.000 0.000 0.327 40 F C -0.572 175.309 175.800 0.136 0.000 1.057 40 F CA -1.081 56.942 58.000 0.038 0.000 0.957 40 F CB 1.535 40.494 39.000 -0.069 0.000 1.278 40 F HN 0.406 nan 8.300 nan 0.000 0.484 41 T N 0.009 114.666 114.554 0.172 0.000 2.907 41 T HA 0.823 5.173 4.350 0.000 0.000 0.292 41 T C -0.870 173.994 174.700 0.273 0.000 1.043 41 T CA -0.984 61.224 62.100 0.179 0.000 1.003 41 T CB 2.175 71.228 68.868 0.309 0.000 1.084 41 T HN 0.836 nan 8.240 nan 0.000 0.483 42 R N 1.510 122.160 120.500 0.251 0.000 2.799 42 R HA 0.534 4.874 4.340 0.000 0.000 0.270 42 R C -1.177 175.151 176.300 0.046 0.000 1.010 42 R CA -0.908 55.325 56.100 0.222 0.000 0.916 42 R CB 1.644 32.198 30.300 0.424 0.000 1.228 42 R HN 0.700 nan 8.270 nan 0.000 0.469 43 N N 1.190 119.894 118.700 0.007 0.000 2.392 43 N HA 0.347 5.087 4.740 0.000 0.000 0.283 43 N C -0.912 174.563 175.510 -0.057 0.000 1.003 43 N CA -0.635 52.370 53.050 -0.075 0.000 0.892 43 N CB 1.668 40.107 38.487 -0.081 0.000 1.193 43 N HN 0.180 nan 8.380 nan 0.000 0.487 44 L N 2.090 123.252 121.223 -0.101 0.000 2.309 44 L HA 0.470 4.810 4.340 0.000 0.000 0.282 44 L C -0.317 176.499 176.870 -0.090 0.000 1.036 44 L CA -0.723 54.063 54.840 -0.090 0.000 0.806 44 L CB 1.741 43.724 42.059 -0.127 0.000 1.220 44 L HN 0.200 nan 8.230 nan 0.000 0.429 45 V N 5.334 125.208 119.914 -0.067 0.000 2.409 45 V HA 0.487 4.607 4.120 0.000 0.000 0.291 45 V C -0.079 175.979 176.094 -0.060 0.000 1.020 45 V CA -0.488 61.775 62.300 -0.063 0.000 0.848 45 V CB 1.584 33.379 31.823 -0.048 0.000 0.990 45 V HN 0.488 nan 8.190 nan 0.000 0.430 46 I N 6.237 126.770 120.570 -0.063 0.000 2.378 46 I HA 0.503 4.673 4.170 0.000 0.000 0.291 46 I C -0.723 175.368 176.117 -0.043 0.000 0.992 46 I CA -0.432 60.836 61.300 -0.054 0.000 1.154 46 I CB 1.649 39.613 38.000 -0.061 0.000 1.315 46 I HN 0.328 nan 8.210 nan 0.000 0.448 47 L N 5.713 126.916 121.223 -0.034 0.000 2.362 47 L HA 0.536 4.876 4.340 0.000 0.000 0.275 47 L C -0.900 175.962 176.870 -0.014 0.000 0.998 47 L CA -0.748 54.077 54.840 -0.025 0.000 0.820 47 L CB 1.955 44.000 42.059 -0.024 0.000 1.270 47 L HN 0.498 nan 8.230 nan 0.000 0.415 48 D N 1.665 122.058 120.400 -0.012 0.000 2.198 48 D HA 0.408 5.048 4.640 0.000 0.000 0.247 48 D C -1.025 175.272 176.300 -0.004 0.000 1.010 48 D CA -0.283 53.715 54.000 -0.003 0.000 0.880 48 D CB 2.750 43.544 40.800 -0.010 0.000 1.209 48 D HN 0.528 nan 8.370 nan 0.000 0.451 49 D N -2.250 118.152 120.400 0.004 0.000 2.497 49 D HA 0.148 4.788 4.640 0.000 0.000 0.243 49 D C 0.707 176.987 176.300 -0.034 0.000 1.039 49 D CA -0.713 53.280 54.000 -0.012 0.000 1.052 49 D CB 0.656 41.453 40.800 -0.005 0.000 1.344 49 D HN 0.107 nan 8.370 nan 0.000 0.553 50 S N -1.180 114.494 115.700 -0.044 0.000 2.595 50 S HA -0.088 4.382 4.470 0.000 0.000 0.235 50 S C 1.311 175.867 174.600 -0.074 0.000 0.974 50 S CA 0.562 58.731 58.200 -0.052 0.000 0.942 50 S CB -0.833 62.339 63.200 -0.046 0.000 0.766 50 S HN 0.562 nan 8.310 nan 0.000 0.536 51 S N 0.053 115.691 115.700 -0.103 0.000 2.572 51 S HA 0.505 4.976 4.470 0.000 0.000 0.228 51 S C 1.356 175.765 174.600 -0.319 0.000 0.963 51 S CA 0.222 58.313 58.200 -0.181 0.000 0.939 51 S CB -0.430 62.673 63.200 -0.162 0.000 0.804 51 S HN 1.311 nan 8.310 nan 0.000 0.480 52 G N 1.247 109.930 108.800 -0.194 0.000 2.143 52 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 52 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 52 G C -0.132 174.696 174.900 -0.121 0.000 0.991 52 G CA 0.219 45.225 45.100 -0.157 0.000 0.689 52 G HN 0.646 nan 8.290 nan 0.000 0.522 53 H N 0.024 119.090 119.070 -0.005 0.000 2.496 53 H HA 0.721 5.277 4.556 0.000 0.000 0.342 53 H C 0.124 175.441 175.328 -0.017 0.000 1.170 53 H CA 0.321 56.365 56.048 -0.007 0.000 1.274 53 H CB 1.566 31.328 29.762 0.000 0.000 1.538 53 H HN 0.139 nan 8.280 nan 0.000 0.542 54 T N 0.965 115.593 114.554 0.123 0.000 2.886 54 T HA 0.566 4.916 4.350 0.000 0.000 0.292 54 T C 0.264 174.965 174.700 0.002 0.000 1.012 54 T CA -0.846 61.278 62.100 0.040 0.000 0.982 54 T CB 1.874 70.755 68.868 0.021 0.000 1.018 54 T HN 0.741 nan 8.240 nan 0.000 0.451 55 G N 0.480 109.270 108.800 -0.018 0.000 2.519 55 G HA2 0.734 4.694 3.960 0.000 0.000 0.307 55 G HA3 0.734 4.694 3.960 0.000 0.000 0.307 55 G C -1.601 173.271 174.900 -0.048 0.000 1.266 55 G CA -0.681 44.391 45.100 -0.046 0.000 0.970 55 G HN 0.712 nan 8.290 nan 0.000 0.481 56 V N -0.055 119.825 119.914 -0.058 0.000 2.925 56 V HA 0.953 5.073 4.120 0.000 0.000 0.311 56 V C 0.005 176.065 176.094 -0.057 0.000 1.104 56 V CA 0.044 62.312 62.300 -0.052 0.000 0.954 56 V CB 2.188 33.985 31.823 -0.045 0.000 1.022 56 V HN 1.307 nan 8.190 nan 0.000 0.427 57 G N 3.189 111.960 108.800 -0.047 0.000 2.591 57 G HA2 0.668 4.628 3.960 0.000 0.000 0.306 57 G HA3 0.668 4.628 3.960 0.000 0.000 0.306 57 G C -1.565 173.328 174.900 -0.010 0.000 1.334 57 G CA -0.442 44.635 45.100 -0.038 0.000 0.981 57 G HN 0.841 nan 8.290 nan 0.000 0.491 58 E N 0.292 120.510 120.200 0.031 0.000 2.234 58 E HA 0.614 4.965 4.350 0.000 0.000 0.266 58 E C -0.674 176.005 176.600 0.130 0.000 0.877 58 E CA -0.761 55.687 56.400 0.079 0.000 0.758 58 E CB 2.215 31.996 29.700 0.135 0.000 1.170 58 E HN 0.567 nan 8.360 nan 0.000 0.415 59 V N 0.499 120.457 119.914 0.073 0.000 3.160 59 V HA 0.673 4.793 4.120 0.000 0.000 0.310 59 V C -2.795 173.294 176.094 -0.008 0.000 1.181 59 V CA -2.699 59.624 62.300 0.037 0.000 1.047 59 V CB 1.307 33.135 31.823 0.009 0.000 1.068 59 V HN 0.571 nan 8.190 nan 0.000 0.441 60 P HA 0.234 nan 4.420 nan 0.000 0.266 60 P C 0.312 177.637 177.300 0.042 0.000 1.193 60 P CA 1.030 64.145 63.100 0.025 0.000 0.770 60 P CB 0.237 31.956 31.700 0.031 0.000 0.836 61 G N 0.618 109.475 108.800 0.094 0.000 2.588 61 G HA2 0.578 4.538 3.960 0.000 0.000 0.281 61 G HA3 0.578 4.538 3.960 0.000 0.000 0.281 61 G C -0.144 174.798 174.900 0.071 0.000 1.236 61 G CA -0.176 44.976 45.100 0.086 0.000 0.969 61 G HN 0.808 nan 8.290 nan 0.000 0.504 62 G N -1.427 107.420 108.800 0.079 0.000 2.535 62 G HA2 0.041 4.001 3.960 0.000 0.000 0.662 62 G HA3 0.041 4.001 3.960 0.000 0.000 0.662 62 G C 0.218 175.104 174.900 -0.023 0.000 1.417 62 G CA -0.041 45.092 45.100 0.054 0.000 0.866 62 G HN 0.436 nan 8.290 nan 0.000 0.647 63 E N 0.641 120.813 120.200 -0.047 0.000 2.150 63 E HA -0.070 4.280 4.350 0.000 0.000 0.193 63 E C 2.592 178.966 176.600 -0.377 0.000 0.985 63 E CA 1.541 57.782 56.400 -0.265 0.000 0.814 63 E CB -0.267 29.331 29.700 -0.169 0.000 0.752 63 E HN 0.773 nan 8.360 nan 0.000 0.466 64 G N 1.580 110.316 108.800 -0.107 0.000 2.459 64 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 64 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 64 G C 1.759 176.642 174.900 -0.028 0.000 1.183 64 G CA 0.762 45.854 45.100 -0.013 0.000 0.776 64 G HN 0.193 nan 8.290 nan 0.000 0.552 65 I N 0.281 120.823 120.570 -0.047 0.000 2.179 65 I HA -0.155 4.015 4.170 0.000 0.000 0.242 65 I C 2.835 178.914 176.117 -0.065 0.000 1.088 65 I CA 1.307 62.580 61.300 -0.044 0.000 1.357 65 I CB -0.257 37.715 38.000 -0.047 0.000 1.051 65 I HN 0.127 nan 8.210 nan 0.000 0.409 66 R N 0.362 120.785 120.500 -0.129 0.000 2.083 66 R HA -0.230 4.110 4.340 0.000 0.000 0.237 66 R C 2.456 178.717 176.300 -0.064 0.000 1.137 66 R CA 1.878 57.890 56.100 -0.147 0.000 0.951 66 R CB -0.380 29.779 30.300 -0.236 0.000 0.851 66 R HN 0.402 nan 8.270 nan 0.000 0.434 67 H N 0.193 119.262 119.070 -0.001 0.000 2.321 67 H HA -0.027 4.529 4.556 0.000 0.000 0.300 67 H C 2.072 177.397 175.328 -0.006 0.000 1.087 67 H CA 1.442 57.490 56.048 -0.000 0.000 1.319 67 H CB -0.675 29.092 29.762 0.009 0.000 1.379 67 H HN 0.421 nan 8.280 nan 0.000 0.501 68 A N 1.306 124.193 122.820 0.111 0.000 1.873 68 A HA -0.175 4.145 4.320 0.000 0.000 0.218 68 A C 2.754 180.355 177.584 0.028 0.000 1.193 68 A CA 1.706 53.775 52.037 0.053 0.000 0.629 68 A CB -1.129 17.888 19.000 0.028 0.000 0.826 68 A HN 0.312 nan 8.150 nan 0.000 0.447 69 L N -0.858 120.371 121.223 0.010 0.000 2.043 69 L HA -0.266 4.074 4.340 0.000 0.000 0.212 69 L C 2.663 179.534 176.870 0.002 0.000 1.075 69 L CA 1.971 56.808 54.840 -0.005 0.000 0.752 69 L CB -0.566 41.477 42.059 -0.026 0.000 0.891 69 L HN 0.502 nan 8.230 nan 0.000 0.432 70 E N -0.625 119.586 120.200 0.019 0.000 2.110 70 E HA -0.124 4.226 4.350 0.000 0.000 0.193 70 E C 1.077 177.687 176.600 0.016 0.000 0.988 70 E CA 0.506 56.918 56.400 0.020 0.000 0.804 70 E CB 0.129 29.859 29.700 0.050 0.000 0.745 70 E HN 0.400 nan 8.360 nan 0.000 0.458 74 D N 1.833 122.228 120.400 -0.009 0.000 2.144 74 D HA 0.044 4.684 4.640 0.000 0.000 0.199 74 D C 1.961 178.255 176.300 -0.009 0.000 0.984 74 D CA 0.997 54.991 54.000 -0.009 0.000 0.834 74 D CB -0.128 40.667 40.800 -0.009 0.000 0.955 74 D HN 0.378 nan 8.370 nan 0.000 0.465 75 L N 0.103 121.321 121.223 -0.008 0.000 2.376 75 L HA -0.071 4.269 4.340 0.000 0.000 0.219 75 L C 2.126 178.992 176.870 -0.007 0.000 1.133 75 L CA 0.318 55.153 54.840 -0.008 0.000 0.816 75 L CB 0.051 42.105 42.059 -0.007 0.000 0.933 75 L HN -0.046 nan 8.230 nan 0.000 0.449 76 V N -1.673 118.237 119.914 -0.007 0.000 2.788 76 V HA 0.043 4.163 4.120 0.000 0.000 0.241 76 V C 1.095 177.185 176.094 -0.008 0.000 1.083 76 V CA 0.073 62.370 62.300 -0.005 0.000 1.103 76 V CB 0.581 32.401 31.823 -0.005 0.000 0.800 76 V HN -0.033 nan 8.190 nan 0.000 0.476 77 V N 1.744 121.651 119.914 -0.011 0.000 2.572 77 V HA 0.522 4.642 4.120 0.000 0.000 0.291 77 V C 1.430 177.516 176.094 -0.013 0.000 1.039 77 V CA 1.347 63.639 62.300 -0.013 0.000 1.055 77 V CB -0.021 31.794 31.823 -0.015 0.000 0.969 77 V HN 0.694 nan 8.190 nan 0.000 0.482 78 G N 3.292 112.083 108.800 -0.015 0.000 2.254 78 G HA2 -0.166 3.794 3.960 0.000 0.000 0.225 78 G HA3 -0.166 3.794 3.960 0.000 0.000 0.225 78 G C 0.192 175.082 174.900 -0.017 0.000 1.003 78 G CA -0.331 44.759 45.100 -0.016 0.000 0.622 78 G HN 0.573 nan 8.290 nan 0.000 0.507 79 Q N 1.159 120.950 119.800 -0.014 0.000 2.259 79 Q HA 0.532 4.872 4.340 0.000 0.000 0.249 79 Q C 0.509 176.501 176.000 -0.013 0.000 0.914 79 Q CA 0.236 56.032 55.803 -0.013 0.000 0.904 79 Q CB 1.557 30.290 28.738 -0.008 0.000 1.213 79 Q HN 0.446 nan 8.270 nan 0.000 0.428 80 S N 1.854 117.544 115.700 -0.017 0.000 2.549 80 S HA 0.034 4.504 4.470 0.000 0.000 0.286 80 S C 1.507 176.107 174.600 -0.001 0.000 1.314 80 S CA -0.514 57.672 58.200 -0.024 0.000 1.062 80 S CB 0.090 63.274 63.200 -0.027 0.000 0.865 80 S HN 0.622 nan 8.310 nan 0.000 0.498 81 I N 3.064 123.627 120.570 -0.012 0.000 2.700 81 I HA 0.106 4.276 4.170 0.000 0.000 0.261 81 I C 1.867 178.046 176.117 0.103 0.000 1.219 81 I CA 1.361 62.680 61.300 0.032 0.000 1.463 81 I CB -0.976 37.015 38.000 -0.016 0.000 1.092 81 I HN 0.678 nan 8.210 nan 0.000 0.452 82 G N 1.495 110.329 108.800 0.056 0.000 2.443 82 G HA2 -0.114 3.846 3.960 0.000 0.000 0.219 82 G HA3 -0.114 3.846 3.960 0.000 0.000 0.219 82 G C 1.597 176.555 174.900 0.096 0.000 1.131 82 G CA 0.024 45.182 45.100 0.097 0.000 0.775 82 G HN 0.438 nan 8.290 nan 0.000 0.547 83 R N 0.193 120.718 120.500 0.042 0.000 2.568 83 R HA 0.181 4.521 4.340 0.000 0.000 0.288 83 R C 1.621 177.883 176.300 -0.062 0.000 1.077 83 R CA -0.279 55.798 56.100 -0.038 0.000 1.102 83 R CB -0.234 30.044 30.300 -0.036 0.000 1.278 83 R HN 0.668 nan 8.270 nan 0.000 0.560 84 Y N -0.144 120.142 120.300 -0.022 0.000 2.193 84 Y HA -0.311 4.239 4.550 0.000 0.000 0.285 84 Y C 2.167 178.056 175.900 -0.019 0.000 1.166 84 Y CA 1.440 59.526 58.100 -0.022 0.000 1.181 84 Y CB -0.371 38.075 38.460 -0.023 0.000 0.976 84 Y HN 0.003 nan 8.280 nan 0.000 0.520 85 Q N 1.319 120.561 119.800 -0.930 0.000 2.123 85 Q HA -0.009 4.331 4.340 0.000 0.000 0.199 85 Q C 2.453 178.296 176.000 -0.262 0.000 0.966 85 Q CA 1.863 57.284 55.803 -0.637 0.000 0.845 85 Q CB -0.696 27.602 28.738 -0.734 0.000 0.907 85 Q HN 0.601 nan 8.270 nan 0.000 0.439 86 A N -0.808 121.883 122.820 -0.215 0.000 1.933 86 A HA -0.167 4.153 4.320 0.000 0.000 0.218 86 A C 2.236 179.776 177.584 -0.073 0.000 1.175 86 A CA 1.937 53.904 52.037 -0.117 0.000 0.628 86 A CB -0.920 18.024 19.000 -0.094 0.000 0.814 86 A HN 0.472 nan 8.150 nan 0.000 0.444 87 T N 0.489 115.007 114.554 -0.060 0.000 2.737 87 T HA -0.055 4.295 4.350 0.000 0.000 0.265 87 T C 1.811 176.504 174.700 -0.011 0.000 1.038 87 T CA 1.388 63.475 62.100 -0.021 0.000 1.144 87 T CB -0.369 68.502 68.868 0.004 0.000 0.866 87 T HN 0.376 nan 8.240 nan 0.000 0.434 88 L N 1.232 122.452 121.223 -0.005 0.000 2.046 88 L HA -0.124 4.216 4.340 0.000 0.000 0.208 88 L C 2.514 179.379 176.870 -0.008 0.000 1.077 88 L CA 0.991 55.837 54.840 0.010 0.000 0.747 88 L CB -0.658 41.425 42.059 0.039 0.000 0.896 88 L HN 0.218 nan 8.230 nan 0.000 0.432 89 N N 0.336 119.018 118.700 -0.029 0.000 2.244 89 N HA -0.127 4.613 4.740 0.000 0.000 0.183 89 N C 1.865 177.362 175.510 -0.022 0.000 1.016 89 N CA 1.453 54.486 53.050 -0.029 0.000 0.866 89 N CB -0.262 38.198 38.487 -0.045 0.000 0.980 89 N HN 0.310 nan 8.380 nan 0.000 0.430 90 A N 0.597 123.403 122.820 -0.023 0.000 1.930 90 A HA -0.029 4.291 4.320 0.000 0.000 0.217 90 A C 2.488 180.066 177.584 -0.010 0.000 1.175 90 A CA 0.959 52.986 52.037 -0.017 0.000 0.627 90 A CB -0.634 18.355 19.000 -0.018 0.000 0.815 90 A HN 0.087 nan 8.150 nan 0.000 0.443 91 V N 0.083 119.993 119.914 -0.007 0.000 2.261 91 V HA -0.259 3.861 4.120 0.000 0.000 0.246 91 V C 2.665 178.757 176.094 -0.002 0.000 1.047 91 V CA 2.345 64.644 62.300 -0.003 0.000 1.015 91 V CB -0.745 31.078 31.823 0.000 0.000 0.642 91 V HN 0.704 nan 8.190 nan 0.000 0.446 92 R N 0.136 120.635 120.500 -0.002 0.000 2.096 92 R HA -0.161 4.179 4.340 0.000 0.000 0.235 92 R C 2.220 178.519 176.300 -0.002 0.000 1.127 92 R CA 1.665 57.766 56.100 -0.000 0.000 0.968 92 R CB -0.431 29.870 30.300 0.002 0.000 0.861 92 R HN 0.493 nan 8.270 nan 0.000 0.440 93 A N 0.697 123.514 122.820 -0.005 0.000 1.877 93 A HA -0.076 4.244 4.320 0.000 0.000 0.216 93 A C 2.385 179.967 177.584 -0.003 0.000 1.186 93 A CA 1.596 53.629 52.037 -0.006 0.000 0.620 93 A CB -0.882 18.113 19.000 -0.010 0.000 0.822 93 A HN 0.530 nan 8.150 nan 0.000 0.443 94 A N -0.439 122.379 122.820 -0.003 0.000 1.933 94 A HA 0.148 4.468 4.320 0.000 0.000 0.218 94 A C 1.375 178.960 177.584 0.001 0.000 1.175 94 A CA 0.845 52.881 52.037 -0.002 0.000 0.628 94 A CB -0.551 18.448 19.000 -0.002 0.000 0.814 94 A HN 0.470 nan 8.150 nan 0.000 0.444 129 L N 1.775 122.996 121.223 -0.004 0.000 2.127 129 L HA -0.195 4.145 4.340 0.000 0.000 0.211 129 L C 1.286 178.138 176.870 -0.030 0.000 1.089 129 L CA 1.964 56.797 54.840 -0.012 0.000 0.757 129 L CB 0.053 42.112 42.059 0.001 0.000 0.899 129 L HN 0.685 nan 8.230 nan 0.000 0.434 130 D N -0.834 119.542 120.400 -0.040 0.000 2.219 130 D HA -0.170 4.470 4.640 0.000 0.000 0.205 130 D C 1.594 177.830 176.300 -0.106 0.000 0.970 130 D CA 1.353 55.326 54.000 -0.046 0.000 0.851 130 D CB -0.224 40.565 40.800 -0.018 0.000 0.943 130 D HN 0.595 nan 8.370 nan 0.000 0.488 131 N N 0.347 118.926 118.700 -0.201 0.000 2.166 131 N HA -0.114 4.626 4.740 0.000 0.000 0.186 131 N C 1.982 177.427 175.510 -0.109 0.000 1.019 131 N CA 0.550 53.460 53.050 -0.234 0.000 0.856 131 N CB 0.195 38.500 38.487 -0.303 0.000 0.993 131 N HN -0.023 nan 8.380 nan 0.000 0.426 132 V N 1.298 121.167 119.914 -0.074 0.000 2.283 132 V HA -0.157 3.963 4.120 0.000 0.000 0.243 132 V C 2.088 178.165 176.094 -0.029 0.000 1.039 132 V CA 1.325 63.599 62.300 -0.042 0.000 1.016 132 V CB -0.461 31.346 31.823 -0.026 0.000 0.650 132 V HN 0.264 nan 8.190 nan 0.000 0.449 133 I N 0.415 120.972 120.570 -0.021 0.000 2.163 133 I HA -0.267 3.903 4.170 0.000 0.000 0.243 133 I C 2.548 178.662 176.117 -0.005 0.000 1.085 133 I CA 2.000 63.297 61.300 -0.004 0.000 1.347 133 I CB -0.687 37.319 38.000 0.009 0.000 1.044 133 I HN 0.321 nan 8.210 nan 0.000 0.408 134 T N 0.628 115.172 114.554 -0.018 0.000 2.833 134 T HA -0.130 4.220 4.350 0.000 0.000 0.269 134 T C 2.015 176.693 174.700 -0.037 0.000 1.054 134 T CA 1.296 63.380 62.100 -0.026 0.000 1.135 134 T CB -0.273 68.569 68.868 -0.043 0.000 0.869 134 T HN 0.490 nan 8.240 nan 0.000 0.466 135 A N 1.192 123.995 122.820 -0.029 0.000 1.898 135 A HA 0.025 4.345 4.320 0.000 0.000 0.216 135 A C 2.255 179.820 177.584 -0.032 0.000 1.181 135 A CA 1.083 53.103 52.037 -0.028 0.000 0.620 135 A CB -0.662 18.323 19.000 -0.025 0.000 0.819 135 A HN 0.521 nan 8.150 nan 0.000 0.442 136 I N -0.647 119.910 120.570 -0.023 0.000 2.315 136 I HA -0.214 3.956 4.170 0.000 0.000 0.248 136 I C 2.544 178.655 176.117 -0.011 0.000 1.117 136 I CA 1.544 62.835 61.300 -0.015 0.000 1.404 136 I CB -0.309 37.689 38.000 -0.003 0.000 1.071 136 I HN 0.538 nan 8.210 nan 0.000 0.419 137 E N 1.652 121.849 120.200 -0.004 0.000 2.058 137 E HA -0.270 4.080 4.350 0.000 0.000 0.194 137 E C 2.298 178.863 176.600 -0.059 0.000 0.997 137 E CA 1.540 57.941 56.400 0.000 0.000 0.801 137 E CB -0.029 29.681 29.700 0.017 0.000 0.746 137 E HN 0.467 nan 8.360 nan 0.000 0.450 138 A N 1.281 124.057 122.820 -0.074 0.000 1.902 138 A HA -0.125 4.195 4.320 0.000 0.000 0.217 138 A C 2.409 179.927 177.584 -0.111 0.000 1.181 138 A CA 2.064 54.036 52.037 -0.109 0.000 0.623 138 A CB -0.818 18.115 19.000 -0.112 0.000 0.818 138 A HN 0.438 nan 8.150 nan 0.000 0.443 139 A N -0.410 122.362 122.820 -0.080 0.000 1.898 139 A HA -0.001 4.319 4.320 0.000 0.000 0.216 139 A C 2.192 179.730 177.584 -0.078 0.000 1.181 139 A CA 1.434 53.428 52.037 -0.073 0.000 0.620 139 A CB -0.605 18.364 19.000 -0.051 0.000 0.819 139 A HN 0.462 nan 8.150 nan 0.000 0.442 140 L N -0.581 120.602 121.223 -0.068 0.000 2.017 140 L HA -0.191 4.149 4.340 0.000 0.000 0.208 140 L C 2.559 179.336 176.870 -0.155 0.000 1.073 140 L CA 1.198 55.996 54.840 -0.069 0.000 0.745 140 L CB -0.516 41.541 42.059 -0.004 0.000 0.894 140 L HN 0.378 nan 8.230 nan 0.000 0.432 141 L N -0.692 120.400 121.223 -0.218 0.000 2.131 141 L HA -0.227 4.114 4.340 0.000 0.000 0.210 141 L C 2.280 179.019 176.870 -0.219 0.000 1.092 141 L CA 0.923 55.592 54.840 -0.286 0.000 0.759 141 L CB -0.597 41.292 42.059 -0.282 0.000 0.903 141 L HN 0.313 nan 8.230 nan 0.000 0.435 142 D N 0.580 120.869 120.400 -0.184 0.000 2.092 142 D HA -0.185 4.455 4.640 0.000 0.000 0.193 142 D C 2.310 178.527 176.300 -0.139 0.000 0.994 142 D CA 1.429 55.326 54.000 -0.172 0.000 0.828 142 D CB -0.026 40.690 40.800 -0.139 0.000 0.963 142 D HN 0.190 nan 8.370 nan 0.000 0.450 143 L N 0.156 121.319 121.223 -0.100 0.000 2.017 143 L HA -0.136 4.204 4.340 0.000 0.000 0.208 143 L C 2.777 179.626 176.870 -0.035 0.000 1.073 143 L CA 0.625 55.433 54.840 -0.053 0.000 0.745 143 L CB -0.426 41.621 42.059 -0.020 0.000 0.894 143 L HN 0.170 nan 8.230 nan 0.000 0.432 144 L N -0.225 120.958 121.223 -0.067 0.000 2.046 144 L HA -0.164 4.176 4.340 0.000 0.000 0.208 144 L C 2.457 179.311 176.870 -0.028 0.000 1.077 144 L CA 1.719 56.538 54.840 -0.034 0.000 0.747 144 L CB -0.737 41.238 42.059 -0.139 0.000 0.896 144 L HN 0.337 nan 8.230 nan 0.000 0.432 145 G N -1.174 107.566 108.800 -0.100 0.000 2.418 145 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 145 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 145 G C 1.397 176.240 174.900 -0.095 0.000 1.158 145 G CA 0.461 45.499 45.100 -0.103 0.000 0.771 145 G HN 0.441 nan 8.290 nan 0.000 0.545 146 Q N -0.861 118.862 119.800 -0.128 0.000 2.050 146 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 146 Q C 2.303 178.243 176.000 -0.100 0.000 0.980 146 Q CA 1.164 56.839 55.803 -0.214 0.000 0.840 146 Q CB -0.382 28.084 28.738 -0.454 0.000 0.898 146 Q HN 0.687 nan 8.270 nan 0.000 0.424 147 H N 0.458 119.490 119.070 -0.064 0.000 2.387 147 H HA -0.097 4.459 4.556 0.000 0.000 0.299 147 H C 1.502 176.835 175.328 0.008 0.000 1.099 147 H CA 1.074 57.143 56.048 0.035 0.000 1.315 147 H CB 0.177 29.970 29.762 0.051 0.000 1.380 147 H HN 0.202 nan 8.280 nan 0.000 0.513 148 L N 0.358 121.525 121.223 -0.093 0.000 2.607 148 L HA 0.014 4.354 4.340 0.000 0.000 0.228 148 L C 0.324 177.133 176.870 -0.102 0.000 1.123 148 L CA 0.314 55.072 54.840 -0.135 0.000 0.890 148 L CB 0.189 42.219 42.059 -0.048 0.000 1.103 148 L HN 0.216 nan 8.230 nan 0.000 0.468 149 D N 0.970 121.316 120.400 -0.090 0.000 2.699 149 D HA -0.154 4.486 4.640 0.000 0.000 0.239 149 D C -0.506 175.762 176.300 -0.053 0.000 1.136 149 D CA 0.888 54.846 54.000 -0.070 0.000 0.668 149 D CB -0.639 40.124 40.800 -0.062 0.000 1.060 149 D HN 0.176 nan 8.370 nan 0.000 0.429 150 V N -3.659 116.224 119.914 -0.053 0.000 3.007 150 V HA 0.889 5.009 4.120 0.000 0.000 0.311 150 V C -2.566 173.510 176.094 -0.030 0.000 1.120 150 V CA -1.822 60.457 62.300 -0.034 0.000 0.980 150 V CB 2.374 34.178 31.823 -0.032 0.000 1.033 150 V HN -0.028 nan 8.190 nan 0.000 0.429 151 P HA 0.195 nan 4.420 nan 0.000 0.272 151 P C 1.068 178.376 177.300 0.013 0.000 1.223 151 P CA 0.083 63.234 63.100 0.084 0.000 0.784 151 P CB 1.466 33.296 31.700 0.217 0.000 0.923 152 V N 2.198 122.019 119.914 -0.155 0.000 2.453 152 V HA -0.303 3.817 4.120 0.000 0.000 0.252 152 V C 2.643 178.739 176.094 0.003 0.000 1.068 152 V CA 2.742 64.931 62.300 -0.185 0.000 1.070 152 V CB -1.712 29.859 31.823 -0.419 0.000 0.664 152 V HN 0.691 nan 8.190 nan 0.000 0.461 153 A N -0.035 122.927 122.820 0.237 0.000 1.978 153 A HA -0.138 4.182 4.320 0.000 0.000 0.220 153 A C 2.344 179.941 177.584 0.022 0.000 1.170 153 A CA 1.957 54.066 52.037 0.119 0.000 0.636 153 A CB -0.592 18.461 19.000 0.089 0.000 0.810 153 A HN 0.621 nan 8.150 nan 0.000 0.448 154 A N -0.936 121.894 122.820 0.018 0.000 2.168 154 A HA 0.235 4.555 4.320 0.000 0.000 0.215 154 A C 1.806 179.377 177.584 -0.022 0.000 1.152 154 A CA 1.010 53.041 52.037 -0.010 0.000 0.716 154 A CB -0.342 18.652 19.000 -0.010 0.000 0.794 154 A HN 0.472 nan 8.150 nan 0.000 0.465 155 L N -0.863 120.339 121.223 -0.036 0.000 2.616 155 L HA 0.293 4.633 4.340 0.000 0.000 0.229 155 L C -0.062 176.786 176.870 -0.037 0.000 1.110 155 L CA -0.141 54.669 54.840 -0.050 0.000 0.884 155 L CB 0.007 42.001 42.059 -0.108 0.000 1.115 155 L HN 0.211 nan 8.230 nan 0.000 0.481 156 L N -0.673 120.530 121.223 -0.034 0.000 2.334 156 L HA 0.562 4.902 4.340 0.000 0.000 0.275 156 L C 1.352 178.202 176.870 -0.034 0.000 1.036 156 L CA -0.162 54.661 54.840 -0.029 0.000 0.807 156 L CB 1.239 43.275 42.059 -0.038 0.000 1.231 156 L HN 0.187 nan 8.230 nan 0.000 0.438 157 G N 2.320 111.103 108.800 -0.029 0.000 2.660 157 G HA2 -0.352 3.608 3.960 0.000 0.000 0.321 157 G HA3 -0.352 3.608 3.960 0.000 0.000 0.321 157 G C 0.406 175.282 174.900 -0.039 0.000 1.246 157 G CA 0.742 45.815 45.100 -0.044 0.000 1.000 157 G HN 0.914 nan 8.290 nan 0.000 0.550 158 E N 1.361 121.529 120.200 -0.053 0.000 2.609 158 E HA 0.470 4.820 4.350 0.000 0.000 0.208 158 E C 0.907 177.481 176.600 -0.043 0.000 1.013 158 E CA 0.354 56.728 56.400 -0.042 0.000 1.093 158 E CB -0.075 29.599 29.700 -0.044 0.000 1.129 158 E HN 2.234 nan 8.360 nan 0.000 0.450 159 G N 1.575 110.349 108.800 -0.043 0.000 2.728 159 G HA2 -0.311 3.649 3.960 0.000 0.000 0.294 159 G HA3 -0.311 3.649 3.960 0.000 0.000 0.294 159 G C -0.753 174.118 174.900 -0.048 0.000 1.342 159 G CA -0.386 44.691 45.100 -0.037 0.000 0.866 159 G HN 0.421 nan 8.290 nan 0.000 0.534 160 Q N -0.234 119.543 119.800 -0.038 0.000 2.337 160 Q HA 0.372 4.712 4.340 0.000 0.000 0.270 160 Q C 0.924 176.893 176.000 -0.053 0.000 1.002 160 Q CA 0.152 55.927 55.803 -0.046 0.000 0.888 160 Q CB 0.426 29.142 28.738 -0.036 0.000 1.222 160 Q HN 0.519 nan 8.270 nan 0.000 0.400 161 Q N 2.673 122.434 119.800 -0.065 0.000 2.280 161 Q HA 0.157 4.497 4.340 0.000 0.000 0.244 161 Q C -0.279 175.690 176.000 -0.050 0.000 0.847 161 Q CA 0.532 56.299 55.803 -0.061 0.000 0.945 161 Q CB 1.042 29.732 28.738 -0.081 0.000 1.115 161 Q HN 0.697 nan 8.270 nan 0.000 0.513 162 R N -1.067 119.401 120.500 -0.053 0.000 2.710 162 R HA 0.405 4.745 4.340 0.000 0.000 0.270 162 R C -0.846 175.424 176.300 -0.051 0.000 1.021 162 R CA -0.587 55.487 56.100 -0.044 0.000 0.889 162 R CB 0.545 30.822 30.300 -0.037 0.000 1.243 162 R HN -0.354 nan 8.270 nan 0.000 0.464 163 D N 0.083 120.457 120.400 -0.043 0.000 2.327 163 D HA 0.214 4.854 4.640 0.000 0.000 0.205 163 D C 0.020 176.289 176.300 -0.052 0.000 0.989 163 D CA 0.947 54.919 54.000 -0.047 0.000 0.873 163 D CB 0.762 41.541 40.800 -0.035 0.000 0.955 163 D HN 0.588 nan 8.370 nan 0.000 0.515 164 A N 0.030 122.824 122.820 -0.043 0.000 2.515 164 A HA 0.589 4.909 4.320 0.000 0.000 0.298 164 A C -1.149 176.419 177.584 -0.027 0.000 1.059 164 A CA -0.569 51.445 52.037 -0.038 0.000 0.698 164 A CB 1.901 20.883 19.000 -0.031 0.000 1.289 164 A HN -0.110 nan 8.150 nan 0.000 0.404 165 V N 3.953 123.855 119.914 -0.019 0.000 2.384 165 V HA 0.478 4.598 4.120 0.000 0.000 0.287 165 V C -1.944 174.156 176.094 0.010 0.000 1.020 165 V CA -1.302 61.001 62.300 0.006 0.000 0.850 165 V CB 1.427 33.264 31.823 0.022 0.000 0.987 165 V HN 0.884 nan 8.190 nan 0.000 0.436 169 A N 1.108 123.004 122.820 -1.540 0.000 2.350 169 A HA 0.525 4.845 4.320 0.000 0.000 0.293 169 A C -1.022 176.290 177.584 -0.453 0.000 1.231 169 A CA -0.074 51.121 52.037 -1.404 0.000 0.883 169 A CB -0.380 17.945 19.000 -1.125 0.000 1.133 169 A HN 0.731 nan 8.150 nan 0.000 0.533 170 Y N 4.851 124.932 120.300 -0.365 0.000 2.595 170 Y HA 0.388 4.938 4.550 0.000 0.000 0.347 170 Y C -0.120 175.915 175.900 0.225 0.000 1.025 170 Y CA -1.199 56.848 58.100 -0.089 0.000 1.295 170 Y CB -0.078 38.366 38.460 -0.027 0.000 1.147 170 Y HN 0.541 nan 8.280 nan 0.000 0.515 171 L N 5.343 126.764 121.223 0.329 0.000 2.399 171 L HA 0.409 4.749 4.340 0.000 0.000 0.266 171 L C -0.821 176.110 176.870 0.101 0.000 1.114 171 L CA -0.407 54.646 54.840 0.356 0.000 0.804 171 L CB 0.745 42.891 42.059 0.146 0.000 1.146 171 L HN 0.325 nan 8.230 nan 0.000 0.451 172 F N -0.456 119.571 119.950 0.128 0.000 2.578 172 F HA 0.418 4.946 4.527 0.000 0.000 0.311 172 F C -0.226 175.472 175.800 -0.169 0.000 1.094 172 F CA -0.686 57.221 58.000 -0.155 0.000 0.923 172 F CB 1.374 40.111 39.000 -0.437 0.000 1.230 172 F HN 0.140 nan 8.300 nan 0.000 0.450 173 Y N 2.940 123.308 120.300 0.114 0.000 2.578 173 Y HA 0.384 4.934 4.550 0.000 0.000 0.339 173 Y C 0.309 176.215 175.900 0.011 0.000 1.231 173 Y CA 0.138 58.274 58.100 0.061 0.000 1.461 173 Y CB 0.264 38.749 38.460 0.041 0.000 1.323 173 Y HN 0.228 nan 8.280 nan 0.000 0.590 174 I N 1.929 122.577 120.570 0.131 0.000 2.499 174 I HA 0.401 4.571 4.170 0.000 0.000 0.288 174 I C 0.531 176.622 176.117 -0.043 0.000 1.048 174 I CA -0.883 60.397 61.300 -0.034 0.000 1.062 174 I CB 1.893 39.847 38.000 -0.076 0.000 1.238 174 I HN 0.732 nan 8.210 nan 0.000 0.426 175 G N 2.552 111.292 108.800 -0.100 0.000 2.634 175 G HA2 0.122 4.082 3.960 0.000 0.000 0.255 175 G HA3 0.122 4.082 3.960 0.000 0.000 0.255 175 G C -0.636 174.168 174.900 -0.160 0.000 1.205 175 G CA -0.153 44.892 45.100 -0.091 0.000 0.884 175 G HN 0.643 nan 8.290 nan 0.000 0.549 176 D N -0.314 120.016 120.400 -0.117 0.000 2.365 176 D HA 0.059 4.699 4.640 0.000 0.000 0.237 176 D C 1.922 178.109 176.300 -0.187 0.000 1.190 176 D CA -0.617 53.306 54.000 -0.128 0.000 0.867 176 D CB 0.638 41.399 40.800 -0.065 0.000 1.050 176 D HN 0.473 nan 8.370 nan 0.000 0.491 177 R N 2.521 122.855 120.500 -0.278 0.000 2.200 177 R HA -0.074 4.266 4.340 0.000 0.000 0.234 177 R C 1.619 177.842 176.300 -0.127 0.000 1.127 177 R CA 1.149 57.059 56.100 -0.317 0.000 0.989 177 R CB -0.515 29.589 30.300 -0.327 0.000 0.869 177 R HN 0.366 nan 8.270 nan 0.000 0.459 178 G N 1.087 109.833 108.800 -0.089 0.000 2.559 178 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 178 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 178 G C 1.295 176.181 174.900 -0.024 0.000 1.126 178 G CA -0.110 44.964 45.100 -0.043 0.000 0.778 178 G HN 0.303 nan 8.290 nan 0.000 0.543 179 R N 0.017 120.499 120.500 -0.030 0.000 2.317 179 R HA 0.143 4.483 4.340 0.000 0.000 0.208 179 R C 0.642 176.969 176.300 0.045 0.000 0.914 179 R CA 0.632 56.748 56.100 0.026 0.000 1.060 179 R CB 0.231 30.559 30.300 0.046 0.000 1.015 179 R HN 0.402 nan 8.270 nan 0.000 0.498 180 T N -2.396 112.103 114.554 -0.092 0.000 2.916 180 T HA 0.175 4.525 4.350 0.000 0.000 0.292 180 T C -0.052 174.521 174.700 -0.211 0.000 1.064 180 T CA -0.994 60.878 62.100 -0.380 0.000 1.011 180 T CB 2.099 70.572 68.868 -0.658 0.000 1.152 180 T HN 0.021 nan 8.240 nan 0.000 0.510 181 D N 0.804 121.060 120.400 -0.240 0.000 2.388 181 D HA 0.200 4.840 4.640 0.000 0.000 0.221 181 D C 0.406 176.640 176.300 -0.110 0.000 1.133 181 D CA -0.385 53.572 54.000 -0.071 0.000 0.831 181 D CB -0.373 40.456 40.800 0.050 0.000 0.962 181 D HN 0.502 nan 8.370 nan 0.000 0.502 182 L N 1.233 122.326 121.223 -0.217 0.000 2.371 182 L HA 0.287 4.628 4.340 0.000 0.000 0.272 182 L C -1.624 175.109 176.870 -0.228 0.000 1.124 182 L CA -1.803 52.890 54.840 -0.245 0.000 0.816 182 L CB 0.797 42.622 42.059 -0.391 0.000 1.129 182 L HN -0.164 nan 8.230 nan 0.000 0.448 183 P HA 0.026 nan 4.420 nan 0.000 0.228 183 P C -0.759 176.345 177.300 -0.327 0.000 1.748 183 P CA -0.182 62.802 63.100 -0.194 0.000 0.909 183 P CB -0.445 31.207 31.700 -0.079 0.000 1.882 184 Y N 1.459 121.630 120.300 -0.214 0.000 2.597 184 Y HA -0.031 4.519 4.550 0.000 0.000 0.336 184 Y C 1.975 177.766 175.900 -0.181 0.000 1.216 184 Y CA -0.151 57.810 58.100 -0.232 0.000 1.463 184 Y CB 0.445 38.788 38.460 -0.195 0.000 1.303 184 Y HN 0.218 nan 8.280 nan 0.000 0.576 185 R N 2.203 122.689 120.500 -0.024 0.000 2.694 185 R HA 0.125 4.466 4.340 0.000 0.000 0.268 185 R C -0.982 175.304 176.300 -0.023 0.000 1.061 185 R CA -0.474 55.600 56.100 -0.043 0.000 1.133 185 R CB 0.544 30.804 30.300 -0.067 0.000 1.020 185 R HN 0.606 nan 8.270 nan 0.000 0.475 186 D N 1.452 121.836 120.400 -0.027 0.000 2.391 186 D HA 0.131 4.771 4.640 0.000 0.000 0.245 186 D C -0.719 175.566 176.300 -0.025 0.000 1.069 186 D CA -0.430 53.555 54.000 -0.025 0.000 0.831 186 D CB 1.589 42.380 40.800 -0.014 0.000 1.204 186 D HN 0.739 nan 8.370 nan 0.000 0.503 187 E N 2.021 122.205 120.200 -0.027 0.000 2.887 187 E HA 0.209 4.559 4.350 0.000 0.000 0.206 187 E C 1.007 177.615 176.600 0.014 0.000 0.983 187 E CA -0.278 56.118 56.400 -0.006 0.000 1.141 187 E CB 0.988 30.678 29.700 -0.017 0.000 1.061 187 E HN 0.492 nan 8.360 nan 0.000 0.468 188 A N 0.827 123.647 122.820 0.002 0.000 2.076 188 A HA -0.196 4.124 4.320 0.000 0.000 0.220 188 A C 1.954 179.546 177.584 0.015 0.000 1.160 188 A CA 1.184 53.223 52.037 0.004 0.000 0.653 188 A CB 0.024 19.022 19.000 -0.003 0.000 0.801 188 A HN 0.086 nan 8.150 nan 0.000 0.455 189 Q N -0.717 119.096 119.800 0.021 0.000 2.319 189 Q HA 0.345 4.685 4.340 0.000 0.000 0.202 189 Q C 0.708 176.731 176.000 0.038 0.000 0.896 189 Q CA 0.570 56.388 55.803 0.025 0.000 0.942 189 Q CB -0.334 28.417 28.738 0.022 0.000 1.083 189 Q HN 0.598 nan 8.270 nan 0.000 0.510 190 A N 1.064 123.920 122.820 0.059 0.000 2.498 190 A HA 0.090 4.410 4.320 0.000 0.000 0.239 190 A C 1.147 178.762 177.584 0.053 0.000 1.068 190 A CA -0.091 52.001 52.037 0.092 0.000 0.766 190 A CB 0.471 19.585 19.000 0.190 0.000 1.003 190 A HN 0.075 nan 8.150 nan 0.000 0.497 191 R N 0.690 121.211 120.500 0.035 0.000 2.153 191 R HA -0.035 4.305 4.340 0.000 0.000 0.218 191 R C 0.111 176.382 176.300 -0.048 0.000 1.072 191 R CA 0.907 57.004 56.100 -0.004 0.000 0.990 191 R CB -0.351 29.945 30.300 -0.007 0.000 0.889 191 R HN 0.778 nan 8.270 nan 0.000 0.452 192 T N 2.932 117.424 114.554 -0.104 0.000 2.751 192 T HA 0.100 4.450 4.350 0.000 0.000 0.290 192 T C -1.864 172.750 174.700 -0.143 0.000 0.919 192 T CA -1.240 60.702 62.100 -0.263 0.000 1.136 192 T CB 1.414 69.814 68.868 -0.780 0.000 0.875 192 T HN 0.021 nan 8.240 nan 0.000 0.532 193 P HA -0.132 nan 4.420 nan 0.000 0.216 193 P C 1.474 178.828 177.300 0.089 0.000 1.150 193 P CA 0.826 63.936 63.100 0.018 0.000 0.843 193 P CB 0.059 31.778 31.700 0.032 0.000 0.787 194 W N -0.599 120.639 121.300 -0.104 0.000 2.363 194 W HA -0.189 4.471 4.660 0.000 0.000 0.296 194 W C 1.210 177.842 176.519 0.187 0.000 1.212 194 W CA 0.834 58.179 57.345 -0.000 0.000 1.260 194 W CB -0.554 28.876 29.460 -0.049 0.000 1.131 194 W HN -0.119 nan 8.180 nan 0.000 0.530 195 F N 1.167 121.013 119.950 -0.173 0.000 2.186 195 F HA -0.085 4.442 4.527 0.000 0.000 0.299 195 F C 2.581 178.235 175.800 -0.244 0.000 1.090 195 F CA 1.081 58.917 58.000 -0.273 0.000 1.307 195 F CB -1.334 37.610 39.000 -0.094 0.000 1.019 195 F HN -0.080 nan 8.300 nan 0.000 0.489 196 R N -0.295 120.232 120.500 0.044 0.000 2.066 196 R HA -0.133 4.207 4.340 0.000 0.000 0.232 196 R C 2.133 178.390 176.300 -0.072 0.000 1.131 196 R CA 1.079 57.174 56.100 -0.009 0.000 0.955 196 R CB -0.957 29.350 30.300 0.011 0.000 0.851 196 R HN 0.203 nan 8.270 nan 0.000 0.432 197 L N 2.094 123.260 121.223 -0.095 0.000 2.201 197 L HA -0.117 4.223 4.340 0.000 0.000 0.212 197 L C 2.192 178.930 176.870 -0.219 0.000 1.105 197 L CA 1.533 56.316 54.840 -0.095 0.000 0.775 197 L CB -0.277 41.796 42.059 0.023 0.000 0.913 197 L HN 0.087 nan 8.230 nan 0.000 0.440 198 R N -1.544 118.664 120.500 -0.487 0.000 2.323 198 R HA 0.038 4.378 4.340 0.000 0.000 0.198 198 R C 0.508 176.737 176.300 -0.118 0.000 0.988 198 R CA 0.879 56.684 56.100 -0.491 0.000 1.041 198 R CB -0.526 29.160 30.300 -1.023 0.000 0.926 198 R HN 0.357 nan 8.270 nan 0.000 0.476 199 N N 0.773 119.395 118.700 -0.131 0.000 2.200 199 N HA 0.084 4.824 4.740 0.000 0.000 0.224 199 N C -0.881 174.569 175.510 -0.100 0.000 1.179 199 N CA 0.003 52.989 53.050 -0.107 0.000 0.877 199 N CB 0.958 39.387 38.487 -0.096 0.000 1.072 199 N HN 0.378 nan 8.380 nan 0.000 0.519 200 E N 1.153 121.310 120.200 -0.072 0.000 2.179 200 E HA 0.138 4.488 4.350 0.000 0.000 0.275 200 E C -0.352 176.223 176.600 -0.042 0.000 0.945 200 E CA -0.571 55.797 56.400 -0.054 0.000 0.792 200 E CB 2.012 31.695 29.700 -0.028 0.000 1.125 200 E HN 0.096 nan 8.360 nan 0.000 0.397 201 E N 1.543 121.712 120.200 -0.053 0.000 2.653 201 E HA 0.015 4.365 4.350 0.000 0.000 0.264 201 E C -1.286 175.317 176.600 0.005 0.000 0.949 201 E CA 0.159 56.536 56.400 -0.038 0.000 0.953 201 E CB 0.371 30.046 29.700 -0.043 0.000 0.925 201 E HN 0.495 nan 8.360 nan 0.000 0.475 202 A N 5.588 128.431 122.820 0.037 0.000 2.476 202 A HA 0.400 4.720 4.320 0.000 0.000 0.280 202 A C -0.371 177.317 177.584 0.172 0.000 1.081 202 A CA -0.610 51.484 52.037 0.095 0.000 0.753 202 A CB 0.634 19.705 19.000 0.119 0.000 1.248 202 A HN 0.652 nan 8.150 nan 0.000 0.424 203 L N 1.835 123.130 121.223 0.120 0.000 3.259 203 L HA 0.257 4.597 4.340 0.000 0.000 0.292 203 L C 0.641 177.538 176.870 0.044 0.000 1.219 203 L CA 0.424 55.287 54.840 0.037 0.000 1.035 203 L CB 0.799 42.761 42.059 -0.162 0.000 1.424 203 L HN 0.811 nan 8.230 nan 0.000 0.603 204 T N -5.802 108.846 114.554 0.156 0.000 2.865 204 T HA 0.455 4.805 4.350 0.000 0.000 0.294 204 T C -2.445 172.348 174.700 0.155 0.000 1.119 204 T CA -1.628 60.540 62.100 0.113 0.000 1.007 204 T CB 2.149 71.041 68.868 0.040 0.000 1.225 204 T HN -0.374 nan 8.240 nan 0.000 0.515 205 P HA -0.022 nan 4.420 nan 0.000 0.215 205 P C 1.688 179.008 177.300 0.034 0.000 1.153 205 P CA 1.792 64.931 63.100 0.065 0.000 0.853 205 P CB -0.333 31.390 31.700 0.038 0.000 0.788 206 A N -0.076 122.762 122.820 0.030 0.000 1.902 206 A HA -0.119 4.202 4.320 0.000 0.000 0.217 206 A C 2.325 179.930 177.584 0.035 0.000 1.181 206 A CA 2.110 54.159 52.037 0.021 0.000 0.623 206 A CB -1.578 17.431 19.000 0.015 0.000 0.818 206 A HN 0.199 nan 8.150 nan 0.000 0.443 207 A N -0.181 122.670 122.820 0.052 0.000 1.933 207 A HA -0.034 4.286 4.320 0.000 0.000 0.218 207 A C 1.992 179.620 177.584 0.073 0.000 1.175 207 A CA 1.563 53.641 52.037 0.068 0.000 0.628 207 A CB -0.424 18.625 19.000 0.082 0.000 0.814 207 A HN 0.405 nan 8.150 nan 0.000 0.444 208 I N -0.051 120.544 120.570 0.041 0.000 2.252 208 I HA -0.191 3.979 4.170 0.000 0.000 0.245 208 I C 2.957 179.082 176.117 0.014 0.000 1.102 208 I CA 1.308 62.606 61.300 -0.004 0.000 1.385 208 I CB -1.655 36.280 38.000 -0.109 0.000 1.064 208 I HN 0.355 nan 8.210 nan 0.000 0.414 209 A N 1.078 123.899 122.820 0.002 0.000 1.908 209 A HA -0.234 4.086 4.320 0.000 0.000 0.218 209 A C 2.460 180.082 177.584 0.063 0.000 1.181 209 A CA 1.565 53.603 52.037 0.002 0.000 0.627 209 A CB -0.649 18.337 19.000 -0.023 0.000 0.818 209 A HN 0.343 nan 8.150 nan 0.000 0.445 210 R N -0.810 119.736 120.500 0.076 0.000 2.091 210 R HA -0.187 4.153 4.340 0.000 0.000 0.238 210 R C 2.495 178.906 176.300 0.186 0.000 1.136 210 R CA 1.728 57.896 56.100 0.113 0.000 0.959 210 R CB -0.373 29.986 30.300 0.100 0.000 0.856 210 R HN 0.704 nan 8.270 nan 0.000 0.437 211 Q N -0.055 119.872 119.800 0.211 0.000 2.050 211 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 211 Q C 2.263 178.406 176.000 0.238 0.000 0.980 211 Q CA 1.595 57.600 55.803 0.337 0.000 0.840 211 Q CB -0.142 28.805 28.738 0.348 0.000 0.898 211 Q HN 0.375 nan 8.270 nan 0.000 0.424 212 A N 1.218 124.139 122.820 0.168 0.000 1.908 212 A HA -0.252 4.068 4.320 0.000 0.000 0.218 212 A C 1.810 179.579 177.584 0.308 0.000 1.181 212 A CA 1.688 53.837 52.037 0.186 0.000 0.627 212 A CB -0.490 18.462 19.000 -0.080 0.000 0.818 212 A HN 0.368 nan 8.150 nan 0.000 0.445 213 E N -0.370 120.041 120.200 0.351 0.000 2.077 213 E HA -0.115 4.235 4.350 0.000 0.000 0.193 213 E C 2.307 179.048 176.600 0.235 0.000 0.989 213 E CA 0.998 57.633 56.400 0.390 0.000 0.800 213 E CB -0.282 29.558 29.700 0.234 0.000 0.746 213 E HN 0.627 nan 8.360 nan 0.000 0.452 214 A N 1.322 124.259 122.820 0.196 0.000 1.930 214 A HA -0.028 4.292 4.320 0.000 0.000 0.217 214 A C 2.346 179.925 177.584 -0.008 0.000 1.175 214 A CA 1.470 53.610 52.037 0.171 0.000 0.627 214 A CB -0.467 18.761 19.000 0.380 0.000 0.815 214 A HN 0.282 nan 8.150 nan 0.000 0.443 215 A N -0.505 122.230 122.820 -0.142 0.000 1.898 215 A HA 0.038 4.358 4.320 0.000 0.000 0.216 215 A C 2.204 179.813 177.584 0.042 0.000 1.181 215 A CA 1.649 53.525 52.037 -0.268 0.000 0.620 215 A CB -0.902 17.888 19.000 -0.351 0.000 0.819 215 A HN 0.351 nan 8.150 nan 0.000 0.442 216 V N 0.687 120.642 119.914 0.067 0.000 2.332 216 V HA -0.286 3.834 4.120 0.000 0.000 0.248 216 V C 2.358 178.425 176.094 -0.044 0.000 1.055 216 V CA 2.567 64.862 62.300 -0.007 0.000 1.038 216 V CB -0.850 30.912 31.823 -0.102 0.000 0.651 216 V HN 0.757 nan 8.190 nan 0.000 0.450 217 D N -0.120 120.274 120.400 -0.009 0.000 2.123 217 D HA -0.241 4.400 4.640 0.000 0.000 0.196 217 D C 2.334 178.529 176.300 -0.175 0.000 0.992 217 D CA 1.714 55.683 54.000 -0.051 0.000 0.833 217 D CB -0.115 40.678 40.800 -0.011 0.000 0.954 217 D HN 0.335 nan 8.370 nan 0.000 0.455 218 R N -1.877 118.440 120.500 -0.305 0.000 2.100 218 R HA -0.055 4.285 4.340 0.000 0.000 0.220 218 R C 1.210 177.097 176.300 -0.688 0.000 1.091 218 R CA 1.086 56.838 56.100 -0.580 0.000 0.986 218 R CB -0.050 29.703 30.300 -0.912 0.000 0.888 218 R HN 0.294 nan 8.270 nan 0.000 0.444 219 Y N -1.847 118.239 120.300 -0.358 0.000 2.430 219 Y HA 0.383 4.933 4.550 0.000 0.000 0.254 219 Y C 1.182 176.700 175.900 -0.636 0.000 1.088 219 Y CA 0.143 57.908 58.100 -0.559 0.000 1.267 219 Y CB 1.213 39.105 38.460 -0.947 0.000 1.204 219 Y HN 0.258 nan 8.280 nan 0.000 0.515 220 G N 0.497 109.094 108.800 -0.337 0.000 2.147 220 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 220 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 220 G C -0.174 174.547 174.900 -0.298 0.000 1.005 220 G CA -0.395 44.548 45.100 -0.263 0.000 0.713 220 G HN 0.130 nan 8.290 nan 0.000 0.515 221 F N -0.106 119.700 119.950 -0.241 0.000 2.595 221 F HA 0.397 4.924 4.527 0.000 0.000 0.359 221 F C 1.357 176.869 175.800 -0.480 0.000 1.147 221 F CA 0.745 58.502 58.000 -0.404 0.000 1.341 221 F CB 1.004 39.629 39.000 -0.625 0.000 1.104 221 F HN 0.234 nan 8.300 nan 0.000 0.603 222 A N 1.401 124.089 122.820 -0.221 0.000 2.571 222 A HA 0.275 4.595 4.320 0.000 0.000 0.274 222 A C -0.326 177.091 177.584 -0.278 0.000 1.196 222 A CA -0.233 51.674 52.037 -0.217 0.000 0.957 222 A CB -0.168 18.789 19.000 -0.072 0.000 1.150 222 A HN 0.674 nan 8.150 nan 0.000 0.539 223 D N -0.898 119.173 120.400 -0.548 0.000 2.819 223 D HA 0.583 5.223 4.640 0.000 0.000 0.232 223 D C -1.635 174.156 176.300 -0.848 0.000 1.160 223 D CA 0.031 53.770 54.000 -0.435 0.000 0.858 223 D CB 1.956 42.629 40.800 -0.211 0.000 1.610 223 D HN 0.106 nan 8.370 nan 0.000 0.481 224 F N 0.707 120.541 119.950 -0.194 0.000 2.576 224 F HA 0.412 4.939 4.527 0.000 0.000 0.313 224 F C 0.151 175.797 175.800 -0.258 0.000 1.078 224 F CA -0.945 56.906 58.000 -0.248 0.000 0.921 224 F CB 2.465 41.351 39.000 -0.191 0.000 1.232 224 F HN -0.022 nan 8.300 nan 0.000 0.459 225 K N 2.507 122.845 120.400 -0.104 0.000 2.471 225 K HA 0.655 4.975 4.320 0.000 0.000 0.252 225 K C -1.996 174.542 176.600 -0.104 0.000 0.938 225 K CA -0.817 55.351 56.287 -0.198 0.000 0.796 225 K CB 1.791 34.043 32.500 -0.414 0.000 1.161 225 K HN 0.640 nan 8.250 nan 0.000 0.425 226 L N 3.889 125.036 121.223 -0.126 0.000 2.276 226 L HA 0.399 4.739 4.340 0.000 0.000 0.286 226 L C -0.587 176.171 176.870 -0.187 0.000 1.061 226 L CA -0.150 54.593 54.840 -0.161 0.000 0.807 226 L CB 0.930 42.890 42.059 -0.166 0.000 1.177 226 L HN 0.583 nan 8.230 nan 0.000 0.429 227 K N 3.687 123.877 120.400 -0.349 0.000 2.363 227 K HA 0.506 4.826 4.320 0.000 0.000 0.289 227 K C 0.184 176.711 176.600 -0.121 0.000 1.063 227 K CA 0.399 56.478 56.287 -0.346 0.000 0.967 227 K CB 0.286 32.227 32.500 -0.932 0.000 0.987 227 K HN 0.822 nan 8.250 nan 0.000 0.473 228 G N 1.752 110.523 108.800 -0.047 0.000 2.702 228 G HA2 0.475 4.435 3.960 0.000 0.000 0.254 228 G HA3 0.475 4.435 3.960 0.000 0.000 0.254 228 G C 0.358 175.291 174.900 0.055 0.000 1.380 228 G CA -0.568 44.570 45.100 0.063 0.000 1.042 228 G HN 1.023 nan 8.290 nan 0.000 0.557 229 G N -2.414 106.422 108.800 0.059 0.000 2.160 229 G HA2 -0.078 3.882 3.960 0.000 0.000 0.251 229 G HA3 -0.078 3.882 3.960 0.000 0.000 0.251 229 G C 0.120 175.119 174.900 0.166 0.000 1.008 229 G CA 0.497 45.641 45.100 0.072 0.000 0.724 229 G HN 1.066 nan 8.290 nan 0.000 0.514 233 G N 0.797 109.632 108.800 0.059 0.000 2.469 233 G HA2 0.070 4.030 3.960 0.000 0.000 0.219 233 G HA3 0.070 4.030 3.960 0.000 0.000 0.219 233 G C 1.566 176.430 174.900 -0.061 0.000 1.150 233 G CA 1.907 46.994 45.100 -0.022 0.000 0.763 233 G HN 1.949 nan 8.290 nan 0.000 0.561 234 A N 0.736 123.493 122.820 -0.105 0.000 1.972 234 A HA -0.022 4.298 4.320 0.000 0.000 0.219 234 A C 2.068 179.650 177.584 -0.004 0.000 1.169 234 A CA 2.024 54.020 52.037 -0.069 0.000 0.635 234 A CB -0.272 18.683 19.000 -0.074 0.000 0.810 234 A HN 0.292 nan 8.150 nan 0.000 0.446 235 D N 0.172 120.584 120.400 0.019 0.000 2.183 235 D HA -0.018 4.622 4.640 0.000 0.000 0.203 235 D C 0.922 177.286 176.300 0.107 0.000 0.969 235 D CA 0.549 54.573 54.000 0.040 0.000 0.842 235 D CB -0.156 40.648 40.800 0.007 0.000 0.957 235 D HN 0.633 nan 8.370 nan 0.000 0.484 239 A N 1.832 124.684 122.820 0.054 0.000 1.898 239 A HA -0.100 4.220 4.320 0.000 0.000 0.216 239 A C 1.945 179.514 177.584 -0.026 0.000 1.181 239 A CA 1.277 53.331 52.037 0.030 0.000 0.620 239 A CB -0.404 18.636 19.000 0.066 0.000 0.819 239 A HN 0.296 nan 8.150 nan 0.000 0.442 240 I N 0.208 120.766 120.570 -0.019 0.000 2.163 240 I HA -0.268 3.902 4.170 0.000 0.000 0.243 240 I C 2.911 178.993 176.117 -0.058 0.000 1.085 240 I CA 1.556 62.824 61.300 -0.053 0.000 1.347 240 I CB -1.653 36.323 38.000 -0.040 0.000 1.044 240 I HN 0.367 nan 8.210 nan 0.000 0.408 241 A N 0.688 123.487 122.820 -0.035 0.000 1.972 241 A HA -0.072 4.248 4.320 0.000 0.000 0.219 241 A C 2.546 180.109 177.584 -0.035 0.000 1.169 241 A CA 1.799 53.820 52.037 -0.027 0.000 0.635 241 A CB -0.615 18.382 19.000 -0.005 0.000 0.810 241 A HN 0.431 nan 8.150 nan 0.000 0.446 242 A N 0.009 122.805 122.820 -0.041 0.000 1.897 242 A HA -0.007 4.313 4.320 0.000 0.000 0.215 242 A C 2.077 179.609 177.584 -0.088 0.000 1.181 242 A CA 1.331 53.336 52.037 -0.053 0.000 0.620 242 A CB -0.529 18.448 19.000 -0.037 0.000 0.821 242 A HN 0.483 nan 8.150 nan 0.000 0.443 243 I N -0.476 120.025 120.570 -0.115 0.000 2.226 243 I HA -0.240 3.930 4.170 0.000 0.000 0.245 243 I C 2.238 178.288 176.117 -0.112 0.000 1.100 243 I CA 1.231 62.419 61.300 -0.186 0.000 1.374 243 I CB -0.220 37.580 38.000 -0.333 0.000 1.057 243 I HN 0.161 nan 8.210 nan 0.000 0.413 244 K N 0.899 121.256 120.400 -0.072 0.000 2.217 244 K HA 0.004 4.324 4.320 0.000 0.000 0.202 244 K C 2.140 178.727 176.600 -0.022 0.000 1.051 244 K CA 1.242 57.523 56.287 -0.010 0.000 0.952 244 K CB -0.278 32.221 32.500 -0.002 0.000 0.736 244 K HN 0.302 nan 8.250 nan 0.000 0.453 245 A N 0.625 123.410 122.820 -0.058 0.000 1.969 245 A HA -0.137 4.183 4.320 0.000 0.000 0.218 245 A C 2.504 179.991 177.584 -0.162 0.000 1.169 245 A CA 1.265 53.256 52.037 -0.078 0.000 0.635 245 A CB -0.711 18.249 19.000 -0.066 0.000 0.810 245 A HN 0.331 nan 8.150 nan 0.000 0.445 246 C N -2.240 116.906 119.300 -0.257 0.000 2.457 246 C HA 0.173 4.633 4.460 0.000 0.000 0.278 246 C C 0.365 174.814 174.990 -0.901 0.000 1.309 246 C CA 0.153 58.814 59.018 -0.596 0.000 1.735 246 C CB -1.162 26.157 27.740 -0.702 0.000 1.992 246 C HN 0.493 nan 8.230 nan 0.000 0.493 247 F N 0.083 120.012 119.950 -0.035 0.000 2.824 247 F HA 0.340 4.867 4.527 0.000 0.000 0.375 247 F C -1.979 173.844 175.800 0.039 0.000 1.190 247 F CA -1.924 56.096 58.000 0.034 0.000 1.180 247 F CB 0.206 39.279 39.000 0.122 0.000 1.477 247 F HN -0.065 nan 8.300 nan 0.000 0.542 248 P HA -0.114 nan 4.420 nan 0.000 0.220 248 P C 0.709 178.083 177.300 0.123 0.000 1.148 248 P CA 1.417 64.574 63.100 0.095 0.000 0.803 248 P CB 0.374 32.107 31.700 0.056 0.000 0.782 249 D N -1.488 119.006 120.400 0.157 0.000 2.369 249 D HA 0.167 4.807 4.640 0.000 0.000 0.211 249 D C 0.859 177.248 176.300 0.147 0.000 1.077 249 D CA 0.053 54.132 54.000 0.131 0.000 0.842 249 D CB 0.019 40.886 40.800 0.112 0.000 0.947 249 D HN 0.070 nan 8.370 nan 0.000 0.509 250 A N 0.926 123.874 122.820 0.215 0.000 2.366 250 A HA 0.331 4.651 4.320 0.000 0.000 0.249 250 A C 0.474 178.158 177.584 0.167 0.000 1.084 250 A CA -0.215 51.959 52.037 0.227 0.000 0.794 250 A CB 0.479 19.762 19.000 0.470 0.000 1.034 250 A HN -0.015 nan 8.150 nan 0.000 0.491 251 R N 0.344 120.919 120.500 0.124 0.000 2.254 251 R HA 0.513 4.854 4.340 0.000 0.000 0.318 251 R C -0.241 176.115 176.300 0.093 0.000 1.031 251 R CA 0.100 56.254 56.100 0.090 0.000 0.905 251 R CB 1.334 31.683 30.300 0.080 0.000 1.050 251 R HN 0.778 nan 8.270 nan 0.000 0.456 252 A N 2.072 124.907 122.820 0.026 0.000 2.374 252 A HA 0.648 4.968 4.320 0.000 0.000 0.317 252 A C -0.536 176.904 177.584 -0.240 0.000 1.094 252 A CA -0.545 51.472 52.037 -0.033 0.000 0.765 252 A CB 2.180 21.173 19.000 -0.013 0.000 1.268 252 A HN 0.567 nan 8.150 nan 0.000 0.438 253 T N 0.451 114.806 114.554 -0.331 0.000 2.883 253 T HA 0.602 4.952 4.350 0.000 0.000 0.296 253 T C -1.804 172.727 174.700 -0.282 0.000 1.117 253 T CA -0.347 61.462 62.100 -0.485 0.000 1.006 253 T CB 1.121 69.350 68.868 -1.065 0.000 1.191 253 T HN 1.043 nan 8.240 nan 0.000 0.508 254 L N 2.917 124.006 121.223 -0.222 0.000 2.365 254 L HA 0.787 5.127 4.340 0.000 0.000 0.273 254 L C -1.372 175.380 176.870 -0.197 0.000 1.000 254 L CA -0.338 54.415 54.840 -0.144 0.000 0.819 254 L CB 1.954 44.002 42.059 -0.018 0.000 1.284 254 L HN 0.682 nan 8.230 nan 0.000 0.418 255 D N 5.538 125.821 120.400 -0.196 0.000 2.408 255 D HA 0.482 5.122 4.640 0.000 0.000 0.261 255 D C -2.310 173.836 176.300 -0.256 0.000 1.190 255 D CA -1.948 51.918 54.000 -0.223 0.000 0.910 255 D CB 1.802 42.510 40.800 -0.153 0.000 1.097 255 D HN 0.303 nan 8.370 nan 0.000 0.522 256 P HA 0.170 nan 4.420 nan 0.000 0.255 256 P C -0.582 176.508 177.300 -0.351 0.000 1.301 256 P CA -0.067 62.719 63.100 -0.523 0.000 0.817 256 P CB -0.321 30.591 31.700 -1.313 0.000 1.259 257 N N -0.555 117.998 118.700 -0.245 0.000 2.721 257 N HA -0.197 4.543 4.740 0.000 0.000 0.249 257 N C 0.874 176.299 175.510 -0.141 0.000 1.072 257 N CA 0.746 53.713 53.050 -0.138 0.000 0.710 257 N CB -1.563 36.904 38.487 -0.033 0.000 0.993 257 N HN 0.343 nan 8.380 nan 0.000 0.547 258 G N -2.018 106.644 108.800 -0.230 0.000 2.148 258 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 258 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 258 G C 0.999 175.821 174.900 -0.131 0.000 0.981 258 G CA 0.608 45.605 45.100 -0.171 0.000 0.670 258 G HN 0.872 nan 8.290 nan 0.000 0.528 259 A N -0.967 121.731 122.820 -0.204 0.000 2.014 259 A HA 0.340 4.660 4.320 0.000 0.000 0.218 259 A C 1.196 178.839 177.584 0.099 0.000 1.163 259 A CA 1.034 53.029 52.037 -0.070 0.000 0.652 259 A CB -0.181 18.784 19.000 -0.059 0.000 0.808 259 A HN 0.573 nan 8.150 nan 0.000 0.449 260 W N 0.948 122.244 121.300 -0.006 0.000 2.237 260 W HA 0.476 5.136 4.660 0.000 0.000 0.335 260 W C 0.904 177.425 176.519 0.003 0.000 1.230 260 W CA -0.928 56.418 57.345 0.002 0.000 1.253 260 W CB 0.067 29.530 29.460 0.005 0.000 1.129 260 W HN 0.288 nan 8.180 nan 0.000 0.590 261 S N 1.233 117.080 115.700 0.245 0.000 2.600 261 S HA 0.101 4.571 4.470 0.000 0.000 0.265 261 S C 0.883 175.587 174.600 0.173 0.000 1.325 261 S CA -0.575 57.716 58.200 0.152 0.000 1.002 261 S CB 0.886 64.144 63.200 0.096 0.000 0.921 261 S HN 0.442 nan 8.310 nan 0.000 0.554 262 L N 0.705 122.006 121.223 0.131 0.000 2.042 262 L HA -0.062 4.278 4.340 0.000 0.000 0.210 262 L C 1.753 178.711 176.870 0.146 0.000 1.076 262 L CA 2.101 57.034 54.840 0.154 0.000 0.749 262 L CB -1.111 41.001 42.059 0.088 0.000 0.893 262 L HN 0.754 nan 8.230 nan 0.000 0.432 263 D N -0.338 120.113 120.400 0.084 0.000 2.117 263 D HA -0.174 4.466 4.640 0.000 0.000 0.198 263 D C 2.092 178.413 176.300 0.035 0.000 0.982 263 D CA 1.480 55.508 54.000 0.048 0.000 0.828 263 D CB -0.027 40.786 40.800 0.022 0.000 0.967 263 D HN 0.548 nan 8.370 nan 0.000 0.464 264 E N 0.781 121.000 120.200 0.031 0.000 2.077 264 E HA -0.119 4.231 4.350 0.000 0.000 0.193 264 E C 2.131 178.686 176.600 -0.074 0.000 0.989 264 E CA 1.031 57.395 56.400 -0.060 0.000 0.800 264 E CB -0.058 29.586 29.700 -0.094 0.000 0.746 264 E HN 0.181 nan 8.360 nan 0.000 0.452 265 A N 1.014 123.921 122.820 0.146 0.000 1.877 265 A HA -0.162 4.158 4.320 0.000 0.000 0.216 265 A C 2.532 180.331 177.584 0.359 0.000 1.186 265 A CA 1.331 53.594 52.037 0.378 0.000 0.620 265 A CB -0.773 18.571 19.000 0.572 0.000 0.822 265 A HN 0.126 nan 8.150 nan 0.000 0.443 266 V N -0.176 119.884 119.914 0.244 0.000 2.343 266 V HA -0.243 3.877 4.120 0.000 0.000 0.247 266 V C 3.036 179.129 176.094 -0.002 0.000 1.051 266 V CA 1.931 64.263 62.300 0.053 0.000 1.036 266 V CB -1.174 30.643 31.823 -0.009 0.000 0.654 266 V HN 0.626 nan 8.190 nan 0.000 0.451 267 A N -0.503 122.308 122.820 -0.016 0.000 1.930 267 A HA -0.126 4.194 4.320 0.000 0.000 0.217 267 A C 2.095 179.634 177.584 -0.074 0.000 1.175 267 A CA 1.488 53.494 52.037 -0.053 0.000 0.627 267 A CB -0.435 18.524 19.000 -0.068 0.000 0.815 267 A HN 0.396 nan 8.150 nan 0.000 0.443 268 L N -0.982 120.170 121.223 -0.118 0.000 2.109 268 L HA -0.075 4.265 4.340 0.000 0.000 0.207 268 L C 2.243 179.091 176.870 -0.036 0.000 1.086 268 L CA 1.425 56.166 54.840 -0.164 0.000 0.760 268 L CB -1.112 40.680 42.059 -0.445 0.000 0.910 268 L HN 0.522 nan 8.230 nan 0.000 0.437 269 C N -1.964 117.369 119.300 0.055 0.000 2.791 269 C HA 0.169 4.630 4.460 0.000 0.000 0.288 269 C C 1.570 176.573 174.990 0.022 0.000 1.271 269 C CA -0.737 58.349 59.018 0.112 0.000 1.726 269 C CB -0.265 27.681 27.740 0.344 0.000 2.145 269 C HN 0.326 nan 8.230 nan 0.000 0.572 270 R N 1.283 121.767 120.500 -0.027 0.000 2.538 270 R HA 0.329 4.669 4.340 0.000 0.000 0.282 270 R C 1.232 177.532 176.300 -0.002 0.000 1.009 270 R CA 1.401 57.472 56.100 -0.049 0.000 1.063 270 R CB -0.127 30.137 30.300 -0.061 0.000 0.945 270 R HN 0.561 nan 8.270 nan 0.000 0.414 271 G N 3.166 111.974 108.800 0.013 0.000 2.155 271 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 271 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 271 G C 0.307 175.300 174.900 0.154 0.000 0.983 271 G CA 0.440 45.579 45.100 0.065 0.000 0.676 271 G HN 0.640 nan 8.290 nan 0.000 0.528 272 Q N -0.145 119.702 119.800 0.080 0.000 2.189 272 Q HA 0.315 4.655 4.340 0.000 0.000 0.221 272 Q C 2.135 178.065 176.000 -0.117 0.000 0.848 272 Q CA 0.569 56.349 55.803 -0.037 0.000 1.007 272 Q CB 0.383 29.084 28.738 -0.061 0.000 1.116 272 Q HN 0.550 nan 8.270 nan 0.000 0.481 273 G N 1.328 110.156 108.800 0.046 0.000 2.462 273 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 273 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 273 G C 1.236 176.160 174.900 0.040 0.000 1.121 273 G CA 0.976 46.106 45.100 0.049 0.000 0.758 273 G HN 0.533 nan 8.290 nan 0.000 0.559 274 H N -0.801 118.284 119.070 0.025 0.000 2.524 274 H HA 0.126 4.682 4.556 0.000 0.000 0.282 274 H C 2.043 177.385 175.328 0.025 0.000 1.016 274 H CA 0.516 56.578 56.048 0.024 0.000 1.270 274 H CB -0.222 29.550 29.762 0.016 0.000 1.394 274 H HN 0.244 nan 8.280 nan 0.000 0.568 275 L N 0.711 121.624 121.223 -0.516 0.000 2.189 275 L HA 0.253 4.593 4.340 0.000 0.000 0.199 275 L C 0.874 177.657 176.870 -0.146 0.000 1.074 275 L CA 0.629 55.277 54.840 -0.319 0.000 0.783 275 L CB -0.276 41.547 42.059 -0.392 0.000 0.955 275 L HN 0.116 nan 8.230 nan 0.000 0.460 276 L N -0.692 120.458 121.223 -0.122 0.000 2.272 276 L HA 0.370 4.710 4.340 0.000 0.000 0.289 276 L C 1.255 178.107 176.870 -0.029 0.000 1.032 276 L CA -0.310 54.483 54.840 -0.079 0.000 0.810 276 L CB 1.393 43.430 42.059 -0.035 0.000 1.205 276 L HN 0.055 nan 8.230 nan 0.000 0.422 277 A N 4.364 127.157 122.820 -0.045 0.000 1.969 277 A HA -0.011 4.309 4.320 0.000 0.000 0.218 277 A C 0.349 178.056 177.584 0.206 0.000 1.169 277 A CA 1.348 53.429 52.037 0.074 0.000 0.635 277 A CB -0.190 18.875 19.000 0.109 0.000 0.810 277 A HN 0.751 nan 8.150 nan 0.000 0.445 278 Y N -5.465 114.846 120.300 0.019 0.000 2.713 278 Y HA 0.643 5.193 4.550 0.000 0.000 0.335 278 Y C -0.722 175.194 175.900 0.028 0.000 1.222 278 Y CA -1.509 56.609 58.100 0.030 0.000 1.061 278 Y CB 0.520 38.981 38.460 0.001 0.000 1.314 278 Y HN 0.206 nan 8.280 nan 0.000 0.453 279 A N 1.366 124.308 122.820 0.202 0.000 2.287 279 A HA 0.571 4.891 4.320 0.000 0.000 0.317 279 A C -0.989 176.619 177.584 0.041 0.000 1.220 279 A CA -0.646 51.423 52.037 0.054 0.000 0.835 279 A CB 1.013 20.071 19.000 0.096 0.000 1.180 279 A HN 0.743 nan 8.150 nan 0.000 0.500 280 E N 2.903 123.074 120.200 -0.048 0.000 2.115 280 E HA 0.258 4.609 4.350 0.000 0.000 0.282 280 E C -0.817 175.671 176.600 -0.187 0.000 0.987 280 E CA -0.501 55.868 56.400 -0.051 0.000 0.797 280 E CB 0.316 30.002 29.700 -0.023 0.000 1.086 280 E HN 0.652 nan 8.360 nan 0.000 0.397 281 D N 5.280 125.567 120.400 -0.189 0.000 2.740 281 D HA -0.157 4.483 4.640 0.000 0.000 0.231 281 D C -1.687 174.397 176.300 -0.359 0.000 1.194 281 D CA 0.324 54.183 54.000 -0.235 0.000 0.673 281 D CB -0.354 40.337 40.800 -0.182 0.000 0.995 281 D HN 0.529 nan 8.370 nan 0.000 0.411 282 P HA -0.119 nan 4.420 nan 0.000 0.218 282 P C 0.821 177.923 177.300 -0.330 0.000 1.149 282 P CA 1.103 63.885 63.100 -0.530 0.000 0.817 282 P CB 0.101 31.430 31.700 -0.619 0.000 0.785 283 C N -3.607 115.542 119.300 -0.251 0.000 3.086 283 C HA 0.906 5.366 4.460 0.000 0.000 0.311 283 C C 0.396 175.345 174.990 -0.070 0.000 1.260 283 C CA -0.506 58.463 59.018 -0.082 0.000 1.426 283 C CB 1.608 29.367 27.740 0.032 0.000 1.826 283 C HN 0.292 nan 8.230 nan 0.000 0.474 284 G N 0.165 108.954 108.800 -0.019 0.000 3.257 284 G HA2 0.897 4.858 3.960 0.000 0.000 0.205 284 G HA3 0.897 4.858 3.960 0.000 0.000 0.205 284 G C -3.069 171.853 174.900 0.037 0.000 1.234 284 G CA -1.179 43.920 45.100 -0.001 0.000 0.918 284 G HN 0.739 nan 8.290 nan 0.000 0.602 285 P HA 0.204 nan 4.420 nan 0.000 0.266 285 P C -0.840 176.507 177.300 0.078 0.000 1.195 285 P CA 0.528 63.671 63.100 0.073 0.000 0.768 285 P CB 0.817 32.551 31.700 0.057 0.000 0.838 286 E N 0.110 120.380 120.200 0.118 0.000 2.388 286 E HA 0.447 4.797 4.350 0.000 0.000 0.282 286 E C -0.058 176.649 176.600 0.180 0.000 1.026 286 E CA -1.005 55.463 56.400 0.114 0.000 0.820 286 E CB 0.453 30.212 29.700 0.097 0.000 1.226 286 E HN 0.512 nan 8.360 nan 0.000 0.432 287 G N 0.802 109.678 108.800 0.127 0.000 2.225 287 G HA2 -0.088 3.872 3.960 0.000 0.000 0.267 287 G HA3 -0.088 3.872 3.960 0.000 0.000 0.267 287 G C 1.021 175.951 174.900 0.050 0.000 1.024 287 G CA 1.119 46.299 45.100 0.132 0.000 0.784 287 G HN 1.899 nan 8.290 nan 0.000 0.507 288 G N -2.525 106.270 108.800 -0.008 0.000 2.234 288 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 288 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 288 G C 0.392 175.162 174.900 -0.215 0.000 0.997 288 G CA 0.531 45.542 45.100 -0.147 0.000 0.623 288 G HN 1.221 nan 8.290 nan 0.000 0.514 289 Y N 2.431 122.739 120.300 0.013 0.000 2.309 289 Y HA 0.514 5.064 4.550 0.000 0.000 0.327 289 Y C 1.375 177.283 175.900 0.015 0.000 1.172 289 Y CA 0.061 58.170 58.100 0.015 0.000 1.280 289 Y CB 1.181 39.656 38.460 0.025 0.000 1.234 289 Y HN 0.375 nan 8.280 nan 0.000 0.512 290 S N 0.728 116.519 115.700 0.151 0.000 2.608 290 S HA 0.208 4.678 4.470 0.000 0.000 0.261 290 S C 1.468 176.132 174.600 0.108 0.000 1.314 290 S CA -0.353 57.905 58.200 0.096 0.000 0.992 290 S CB 1.032 64.268 63.200 0.061 0.000 0.935 290 S HN 0.946 nan 8.310 nan 0.000 0.564 291 G N 0.617 109.461 108.800 0.074 0.000 2.432 291 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 291 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 291 G C 1.553 176.491 174.900 0.063 0.000 1.135 291 G CA 0.415 45.549 45.100 0.058 0.000 0.767 291 G HN 0.780 nan 8.290 nan 0.000 0.550 292 R N 0.206 120.753 120.500 0.079 0.000 2.062 292 R HA 0.045 4.385 4.340 0.000 0.000 0.229 292 R C 2.548 178.906 176.300 0.096 0.000 1.128 292 R CA 1.313 57.467 56.100 0.089 0.000 0.960 292 R CB -0.289 30.078 30.300 0.112 0.000 0.855 292 R HN 0.410 nan 8.270 nan 0.000 0.432 293 E N 0.310 120.576 120.200 0.110 0.000 2.058 293 E HA -0.129 4.221 4.350 0.000 0.000 0.194 293 E C 0.808 177.449 176.600 0.070 0.000 0.997 293 E CA 1.018 57.489 56.400 0.118 0.000 0.801 293 E CB -0.062 29.765 29.700 0.212 0.000 0.746 293 E HN 0.000 nan 8.360 nan 0.000 0.450 297 E N -0.490 119.756 120.200 0.077 0.000 2.072 297 E HA -0.086 4.265 4.350 0.000 0.000 0.190 297 E C 1.655 178.300 176.600 0.075 0.000 0.982 297 E CA 1.407 57.831 56.400 0.040 0.000 0.803 297 E CB -0.198 29.490 29.700 -0.019 0.000 0.755 297 E HN 0.651 nan 8.360 nan 0.000 0.453 298 F N 2.168 122.122 119.950 0.005 0.000 2.095 298 F HA -0.231 4.296 4.527 0.000 0.000 0.298 298 F C 2.484 178.303 175.800 0.031 0.000 1.104 298 F CA 1.757 59.772 58.000 0.026 0.000 1.232 298 F CB 0.004 39.032 39.000 0.048 0.000 0.987 298 F HN -0.205 nan 8.300 nan 0.000 0.475 299 R N 0.318 120.938 120.500 0.199 0.000 2.081 299 R HA -0.134 4.206 4.340 0.000 0.000 0.235 299 R C 2.423 178.698 176.300 -0.042 0.000 1.131 299 R CA 1.655 57.813 56.100 0.097 0.000 0.960 299 R CB -0.228 30.175 30.300 0.172 0.000 0.856 299 R HN 0.272 nan 8.270 nan 0.000 0.436 300 R N -0.263 120.224 120.500 -0.021 0.000 2.092 300 R HA -0.031 4.309 4.340 0.000 0.000 0.231 300 R C 2.289 178.540 176.300 -0.082 0.000 1.119 300 R CA 1.320 57.398 56.100 -0.037 0.000 0.970 300 R CB -0.250 30.043 30.300 -0.013 0.000 0.864 300 R HN 0.248 nan 8.270 nan 0.000 0.440 301 A N 0.427 123.171 122.820 -0.127 0.000 2.014 301 A HA -0.117 4.203 4.320 0.000 0.000 0.218 301 A C 2.103 179.566 177.584 -0.201 0.000 1.163 301 A CA 1.783 53.732 52.037 -0.147 0.000 0.652 301 A CB -0.355 18.559 19.000 -0.143 0.000 0.808 301 A HN 0.482 nan 8.150 nan 0.000 0.449 302 T N -5.994 108.370 114.554 -0.317 0.000 3.000 302 T HA 0.408 4.758 4.350 0.000 0.000 0.248 302 T C 1.537 176.132 174.700 -0.175 0.000 1.034 302 T CA 1.152 63.059 62.100 -0.323 0.000 1.060 302 T CB 0.077 68.563 68.868 -0.636 0.000 0.983 302 T HN 1.633 nan 8.240 nan 0.000 0.482 303 G N 1.833 110.554 108.800 -0.131 0.000 2.168 303 G HA2 -0.181 3.779 3.960 0.000 0.000 0.263 303 G HA3 -0.181 3.779 3.960 0.000 0.000 0.263 303 G C -0.000 174.899 174.900 -0.000 0.000 0.977 303 G CA 0.159 45.233 45.100 -0.044 0.000 0.659 303 G HN 0.580 nan 8.290 nan 0.000 0.533 304 I N 1.662 122.230 120.570 -0.003 0.000 2.371 304 I HA 0.298 4.468 4.170 0.000 0.000 0.290 304 I C -1.746 174.486 176.117 0.191 0.000 1.028 304 I CA -3.155 58.212 61.300 0.111 0.000 1.345 304 I CB 0.606 38.718 38.000 0.187 0.000 1.407 304 I HN -0.145 nan 8.210 nan 0.000 0.501 305 P HA 0.069 nan 4.420 nan 0.000 0.266 305 P C -0.263 177.170 177.300 0.221 0.000 1.195 305 P CA 0.111 63.309 63.100 0.163 0.000 0.768 305 P CB 0.291 32.071 31.700 0.134 0.000 0.838 306 T N -0.440 114.210 114.554 0.160 0.000 2.855 306 T HA 0.807 5.157 4.350 0.000 0.000 0.281 306 T C -0.449 174.268 174.700 0.030 0.000 1.007 306 T CA -0.860 61.318 62.100 0.130 0.000 1.009 306 T CB 1.763 70.699 68.868 0.113 0.000 0.983 306 T HN 0.400 nan 8.240 nan 0.000 0.455 307 A N 1.446 124.282 122.820 0.027 0.000 2.387 307 A HA 0.959 5.279 4.320 0.000 0.000 0.303 307 A C -0.030 177.514 177.584 -0.066 0.000 1.145 307 A CA -0.937 51.054 52.037 -0.076 0.000 0.801 307 A CB 1.921 20.853 19.000 -0.115 0.000 1.342 307 A HN 1.119 nan 8.150 nan 0.000 0.440 308 T N 0.203 114.697 114.554 -0.099 0.000 2.942 308 T HA 0.530 4.880 4.350 0.000 0.000 0.327 308 T C -1.534 173.102 174.700 -0.107 0.000 1.360 308 T CA -0.658 61.387 62.100 -0.092 0.000 1.055 308 T CB 1.014 69.845 68.868 -0.061 0.000 1.261 308 T HN 1.171 nan 8.240 nan 0.000 0.485 312 A N 1.883 124.746 122.820 0.070 0.000 3.370 312 A HA 0.615 4.935 4.320 0.000 0.000 0.295 312 A C 0.749 178.467 177.584 0.224 0.000 1.030 312 A CA 0.421 52.529 52.037 0.120 0.000 0.883 312 A CB -0.426 18.630 19.000 0.094 0.000 1.191 312 A HN 0.407 nan 8.150 nan 0.000 0.507 313 T N -2.845 111.792 114.554 0.138 0.000 3.069 313 T HA 0.352 4.702 4.350 0.000 0.000 0.252 313 T C 0.183 174.704 174.700 -0.298 0.000 1.053 313 T CA 0.687 62.856 62.100 0.115 0.000 0.964 313 T CB -0.420 68.455 68.868 0.013 0.000 1.005 313 T HN 0.627 nan 8.240 nan 0.000 0.532 314 D N -1.794 118.424 120.400 -0.303 0.000 2.677 314 D HA 0.265 4.905 4.640 0.000 0.000 0.298 314 D C -0.098 176.074 176.300 -0.212 0.000 1.250 314 D CA -1.150 52.477 54.000 -0.623 0.000 0.888 314 D CB -0.098 40.511 40.800 -0.317 0.000 1.397 314 D HN 0.020 nan 8.370 nan 0.000 0.461 315 W N -0.215 121.045 121.300 -0.066 0.000 2.402 315 W HA 0.147 4.807 4.660 0.000 0.000 0.286 315 W C 2.528 179.084 176.519 0.061 0.000 1.221 315 W CA 0.676 58.086 57.345 0.108 0.000 1.257 315 W CB -0.033 29.484 29.460 0.094 0.000 1.120 315 W HN 0.385 nan 8.180 nan 0.000 0.551 316 R N 0.804 121.433 120.500 0.215 0.000 2.066 316 R HA -0.107 4.233 4.340 0.000 0.000 0.232 316 R C 1.085 177.445 176.300 0.101 0.000 1.131 316 R CA 1.087 57.261 56.100 0.124 0.000 0.955 316 R CB -0.347 30.021 30.300 0.113 0.000 0.851 316 R HN 0.216 nan 8.270 nan 0.000 0.432 320 H N 1.032 120.183 119.070 0.134 0.000 2.395 320 H HA 0.281 4.837 4.556 0.000 0.000 0.299 320 H C 1.865 177.257 175.328 0.106 0.000 1.070 320 H CA 1.533 57.647 56.048 0.110 0.000 1.356 320 H CB -0.203 29.615 29.762 0.093 0.000 1.401 320 H HN 0.305 nan 8.280 nan 0.000 0.524 321 A N 0.895 123.836 122.820 0.201 0.000 1.877 321 A HA -0.106 4.214 4.320 0.000 0.000 0.216 321 A C 2.818 180.485 177.584 0.138 0.000 1.186 321 A CA 1.643 53.770 52.037 0.151 0.000 0.620 321 A CB -0.834 18.238 19.000 0.120 0.000 0.822 321 A HN 0.207 nan 8.150 nan 0.000 0.443 322 V N -0.228 119.778 119.914 0.154 0.000 2.358 322 V HA -0.205 3.916 4.120 0.000 0.000 0.246 322 V C 2.647 178.823 176.094 0.138 0.000 1.047 322 V CA 2.270 64.672 62.300 0.171 0.000 1.035 322 V CB -0.780 31.203 31.823 0.267 0.000 0.658 322 V HN 0.582 nan 8.190 nan 0.000 0.452 323 R N 0.215 120.798 120.500 0.139 0.000 2.105 323 R HA -0.069 4.271 4.340 0.000 0.000 0.239 323 R C 1.902 178.263 176.300 0.101 0.000 1.135 323 R CA 1.623 57.790 56.100 0.112 0.000 0.967 323 R CB -0.550 29.832 30.300 0.136 0.000 0.861 323 R HN 0.506 nan 8.270 nan 0.000 0.442 324 L N 0.230 121.525 121.223 0.119 0.000 2.558 324 L HA 0.110 4.450 4.340 0.000 0.000 0.225 324 L C 0.303 177.224 176.870 0.084 0.000 1.128 324 L CA 0.214 55.115 54.840 0.101 0.000 0.868 324 L CB -0.165 41.962 42.059 0.115 0.000 1.006 324 L HN 0.295 nan 8.230 nan 0.000 0.454 325 Q N -0.556 119.296 119.800 0.085 0.000 2.452 325 Q HA -0.271 4.069 4.340 0.000 0.000 0.318 325 Q C 1.131 177.180 176.000 0.082 0.000 1.386 325 Q CA 0.344 56.193 55.803 0.077 0.000 0.872 325 Q CB -1.003 27.770 28.738 0.058 0.000 1.151 325 Q HN 0.609 nan 8.270 nan 0.000 0.417 326 A N -0.656 122.218 122.820 0.090 0.000 2.123 326 A HA 0.247 4.567 4.320 0.000 0.000 0.214 326 A C 0.679 178.310 177.584 0.078 0.000 1.152 326 A CA 0.852 52.942 52.037 0.089 0.000 0.728 326 A CB 0.882 19.936 19.000 0.089 0.000 0.814 326 A HN 0.185 nan 8.150 nan 0.000 0.464 327 V N 0.631 120.585 119.914 0.066 0.000 2.524 327 V HA 0.209 4.329 4.120 0.000 0.000 0.297 327 V C -0.423 175.688 176.094 0.029 0.000 1.035 327 V CA -0.680 61.642 62.300 0.037 0.000 0.867 327 V CB 1.702 33.535 31.823 0.017 0.000 1.004 327 V HN 0.390 nan 8.190 nan 0.000 0.426 328 D N 3.451 123.859 120.400 0.014 0.000 2.213 328 D HA 0.160 4.800 4.640 0.000 0.000 0.205 328 D C 0.443 176.708 176.300 -0.060 0.000 0.961 328 D CA 1.350 55.349 54.000 -0.002 0.000 0.853 328 D CB 1.056 41.860 40.800 0.007 0.000 0.967 328 D HN 0.421 nan 8.370 nan 0.000 0.496 329 I N 2.379 122.877 120.570 -0.121 0.000 2.537 329 I HA 0.191 4.361 4.170 0.000 0.000 0.276 329 I C -2.668 173.316 176.117 -0.222 0.000 1.063 329 I CA -1.979 59.190 61.300 -0.218 0.000 1.144 329 I CB 2.242 39.996 38.000 -0.410 0.000 1.252 329 I HN -0.365 nan 8.210 nan 0.000 0.480 330 P HA 0.253 nan 4.420 nan 0.000 0.282 330 P C -0.665 176.393 177.300 -0.404 0.000 1.274 330 P CA -0.064 62.888 63.100 -0.246 0.000 0.770 330 P CB 0.599 32.160 31.700 -0.232 0.000 0.867 331 L N 2.776 123.788 121.223 -0.351 0.000 2.292 331 L HA 0.669 5.009 4.340 0.000 0.000 0.284 331 L C 0.548 177.173 176.870 -0.408 0.000 1.065 331 L CA -0.597 53.990 54.840 -0.421 0.000 0.806 331 L CB 1.146 43.063 42.059 -0.237 0.000 1.175 331 L HN 0.334 nan 8.230 nan 0.000 0.431 332 A N 2.125 124.588 122.820 -0.595 0.000 2.702 332 A HA 0.261 4.581 4.320 0.000 0.000 0.305 332 A C -0.713 176.773 177.584 -0.163 0.000 1.213 332 A CA -0.609 51.003 52.037 -0.708 0.000 0.745 332 A CB 0.438 18.653 19.000 -1.308 0.000 1.161 332 A HN 0.662 nan 8.150 nan 0.000 0.445 333 D N 3.666 124.203 120.400 0.229 0.000 2.412 333 D HA 0.122 4.762 4.640 0.000 0.000 0.257 333 D C -1.393 175.192 176.300 0.476 0.000 1.217 333 D CA -1.349 52.873 54.000 0.369 0.000 0.897 333 D CB 1.175 42.142 40.800 0.278 0.000 1.132 333 D HN 0.186 nan 8.370 nan 0.000 0.493 334 P HA -0.148 nan 4.420 nan 0.000 0.218 334 P C 0.565 177.900 177.300 0.059 0.000 1.146 334 P CA 1.315 64.501 63.100 0.143 0.000 0.813 334 P CB 0.054 31.700 31.700 -0.089 0.000 0.778 335 H N -3.130 116.037 119.070 0.161 0.000 2.491 335 H HA -0.013 4.543 4.556 0.000 0.000 0.290 335 H C 1.145 176.430 175.328 -0.071 0.000 1.050 335 H CA 1.093 57.151 56.048 0.017 0.000 1.309 335 H CB -0.605 29.146 29.762 -0.018 0.000 1.392 335 H HN 0.201 nan 8.280 nan 0.000 0.554 336 F N -3.156 116.966 119.950 0.287 0.000 2.717 336 F HA 0.134 4.661 4.527 0.000 0.000 0.297 336 F C 0.809 176.683 175.800 0.124 0.000 1.113 336 F CA -0.212 57.910 58.000 0.205 0.000 1.319 336 F CB 0.235 39.379 39.000 0.241 0.000 1.097 336 F HN 0.104 nan 8.300 nan 0.000 0.595 337 W N 0.929 122.386 121.300 0.261 0.000 3.177 337 W HA 0.268 4.928 4.660 0.000 0.000 0.309 337 W C 0.888 177.510 176.519 0.171 0.000 1.224 337 W CA 0.957 58.425 57.345 0.205 0.000 1.718 337 W CB -0.371 29.201 29.460 0.187 0.000 1.078 337 W HN 0.041 nan 8.180 nan 0.000 0.618 341 G N 0.752 109.715 108.800 0.273 0.000 2.402 341 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 341 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 341 G C 1.331 176.529 174.900 0.496 0.000 1.162 341 G CA 1.391 46.778 45.100 0.478 0.000 0.777 341 G HN 0.278 nan 8.290 nan 0.000 0.539 342 S N -0.401 115.518 115.700 0.366 0.000 2.368 342 S HA -0.100 4.370 4.470 0.000 0.000 0.225 342 S C 2.495 177.161 174.600 0.110 0.000 1.030 342 S CA 1.500 59.853 58.200 0.255 0.000 0.999 342 S CB -0.260 63.126 63.200 0.311 0.000 0.844 342 S HN 0.111 nan 8.310 nan 0.000 0.459 343 V N 2.001 121.923 119.914 0.013 0.000 2.427 343 V HA -0.074 4.046 4.120 0.000 0.000 0.248 343 V C 2.591 178.623 176.094 -0.103 0.000 1.051 343 V CA 2.017 64.208 62.300 -0.181 0.000 1.048 343 V CB -0.747 30.994 31.823 -0.138 0.000 0.666 343 V HN 0.479 nan 8.190 nan 0.000 0.456 344 R N -0.098 120.449 120.500 0.077 0.000 2.105 344 R HA -0.191 4.149 4.340 0.000 0.000 0.239 344 R C 2.229 178.669 176.300 0.233 0.000 1.135 344 R CA 1.758 57.944 56.100 0.144 0.000 0.967 344 R CB -0.333 30.092 30.300 0.208 0.000 0.861 344 R HN 0.452 nan 8.270 nan 0.000 0.442 345 L N 0.475 121.862 121.223 0.273 0.000 2.093 345 L HA 0.010 4.350 4.340 0.000 0.000 0.208 345 L C 2.222 179.083 176.870 -0.014 0.000 1.085 345 L CA 2.025 56.914 54.840 0.083 0.000 0.755 345 L CB -0.564 41.298 42.059 -0.328 0.000 0.904 345 L HN 0.241 nan 8.230 nan 0.000 0.435 346 A N -1.032 121.653 122.820 -0.224 0.000 1.902 346 A HA -0.256 4.064 4.320 0.000 0.000 0.217 346 A C 2.188 179.628 177.584 -0.240 0.000 1.181 346 A CA 1.828 53.569 52.037 -0.493 0.000 0.623 346 A CB -0.563 17.658 19.000 -1.299 0.000 0.818 346 A HN 0.655 nan 8.150 nan 0.000 0.443 347 Q N -1.180 118.505 119.800 -0.191 0.000 2.084 347 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 347 Q C 2.090 178.014 176.000 -0.127 0.000 0.978 347 Q CA 1.468 57.191 55.803 -0.133 0.000 0.844 347 Q CB -0.345 28.329 28.738 -0.106 0.000 0.898 347 Q HN 0.566 nan 8.270 nan 0.000 0.426 348 L N 0.344 121.486 121.223 -0.135 0.000 2.046 348 L HA -0.188 4.152 4.340 0.000 0.000 0.208 348 L C 2.174 178.930 176.870 -0.189 0.000 1.077 348 L CA 1.623 56.294 54.840 -0.282 0.000 0.747 348 L CB -0.608 41.296 42.059 -0.259 0.000 0.896 348 L HN 0.303 nan 8.230 nan 0.000 0.432 349 C N -0.485 118.781 119.300 -0.057 0.000 2.413 349 C HA -0.164 4.296 4.460 0.000 0.000 0.276 349 C C 2.919 177.938 174.990 0.048 0.000 1.236 349 C CA 1.049 60.088 59.018 0.034 0.000 1.735 349 C CB -1.096 26.696 27.740 0.086 0.000 2.031 349 C HN 0.562 nan 8.230 nan 0.000 0.474 350 R N 1.178 121.680 120.500 0.003 0.000 2.091 350 R HA -0.133 4.207 4.340 0.000 0.000 0.238 350 R C 1.562 177.895 176.300 0.056 0.000 1.136 350 R CA 1.986 58.096 56.100 0.016 0.000 0.959 350 R CB -0.875 29.410 30.300 -0.024 0.000 0.856 350 R HN 0.514 nan 8.270 nan 0.000 0.437 351 D N -0.974 119.446 120.400 0.032 0.000 2.144 351 D HA -0.167 4.473 4.640 0.000 0.000 0.200 351 D C 1.004 177.545 176.300 0.402 0.000 0.978 351 D CA 0.938 55.014 54.000 0.126 0.000 0.833 351 D CB -0.136 40.654 40.800 -0.017 0.000 0.961 351 D HN 0.330 nan 8.370 nan 0.000 0.470 352 W N 0.163 121.483 121.300 0.034 0.000 2.991 352 W HA 0.423 5.083 4.660 0.000 0.000 0.391 352 W C 1.111 177.648 176.519 0.029 0.000 1.054 352 W CA -0.377 56.989 57.345 0.035 0.000 1.856 352 W CB -0.338 29.151 29.460 0.047 0.000 1.132 352 W HN -0.007 nan 8.180 nan 0.000 0.601 353 G N 1.237 110.169 108.800 0.221 0.000 2.198 353 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 353 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 353 G C 0.070 175.038 174.900 0.113 0.000 1.025 353 G CA 0.231 45.410 45.100 0.131 0.000 0.769 353 G HN 0.200 nan 8.290 nan 0.000 0.507 354 L N -0.840 120.458 121.223 0.125 0.000 2.440 354 L HA 0.763 5.103 4.340 0.000 0.000 0.262 354 L C 0.593 177.496 176.870 0.055 0.000 1.072 354 L CA -0.831 54.059 54.840 0.083 0.000 0.798 354 L CB 1.482 43.597 42.059 0.094 0.000 1.307 354 L HN 0.087 nan 8.230 nan 0.000 0.475 355 T N -0.591 113.973 114.554 0.016 0.000 2.815 355 T HA 0.203 4.553 4.350 0.000 0.000 0.289 355 T C -0.973 173.732 174.700 0.008 0.000 1.000 355 T CA -0.332 61.773 62.100 0.010 0.000 0.958 355 T CB 0.692 69.528 68.868 -0.052 0.000 0.944 355 T HN 0.411 nan 8.240 nan 0.000 0.442 356 W N 3.273 124.497 121.300 -0.127 0.000 2.202 356 W HA 0.571 5.231 4.660 0.000 0.000 0.332 356 W C 0.409 176.831 176.519 -0.161 0.000 1.263 356 W CA 0.531 57.781 57.345 -0.158 0.000 1.223 356 W CB 0.566 29.941 29.460 -0.142 0.000 1.128 356 W HN 0.828 nan 8.180 nan 0.000 0.573 357 G N 1.863 110.044 108.800 -1.032 0.000 2.721 357 G HA2 0.530 4.490 3.960 0.000 0.000 0.296 357 G HA3 0.530 4.490 3.960 0.000 0.000 0.296 357 G C -1.775 172.208 174.900 -1.529 0.000 1.383 357 G CA -0.744 43.714 45.100 -1.069 0.000 0.788 357 G HN 0.535 nan 8.290 nan 0.000 0.500 358 S N -1.673 113.491 115.700 -0.893 0.000 2.569 358 S HA 0.680 5.150 4.470 0.000 0.000 0.280 358 S C -0.951 173.490 174.600 -0.265 0.000 1.111 358 S CA -0.616 57.240 58.200 -0.574 0.000 0.887 358 S CB 1.420 64.400 63.200 -0.367 0.000 1.095 358 S HN 1.190 nan 8.310 nan 0.000 0.476 359 H N 0.431 119.419 119.070 -0.138 0.000 2.710 359 H HA 0.866 5.422 4.556 0.000 0.000 0.361 359 H C -0.405 175.012 175.328 0.147 0.000 1.175 359 H CA -0.278 55.747 56.048 -0.038 0.000 1.206 359 H CB 1.623 31.376 29.762 -0.015 0.000 1.750 359 H HN 0.614 nan 8.280 nan 0.000 0.553 360 S N 1.915 117.628 115.700 0.023 0.000 2.697 360 S HA 0.582 5.052 4.470 0.000 0.000 0.289 360 S C -1.067 173.771 174.600 0.397 0.000 1.149 360 S CA -1.191 57.130 58.200 0.202 0.000 0.850 360 S CB 1.738 65.121 63.200 0.305 0.000 1.151 360 S HN 0.806 nan 8.310 nan 0.000 0.491 361 N N 0.150 118.972 118.700 0.203 0.000 2.509 361 N HA 0.401 5.141 4.740 0.000 0.000 0.280 361 N C -1.549 173.620 175.510 -0.569 0.000 1.306 361 N CA -0.743 52.148 53.050 -0.264 0.000 0.782 361 N CB 1.037 39.513 38.487 -0.018 0.000 1.493 361 N HN 0.719 nan 8.380 nan 0.000 0.498 362 N N 0.435 118.571 118.700 -0.941 0.000 2.292 362 N HA -0.005 4.735 4.740 0.000 0.000 0.258 362 N C -0.627 174.514 175.510 -0.615 0.000 1.261 362 N CA 0.899 53.401 53.050 -0.912 0.000 0.845 362 N CB 0.000 37.699 38.487 -1.313 0.000 1.064 362 N HN 0.535 nan 8.380 nan 0.000 0.471 363 H N -0.610 118.255 119.070 -0.341 0.000 2.990 363 H HA 0.545 5.101 4.556 0.000 0.000 0.336 363 H C -1.231 174.220 175.328 0.206 0.000 1.306 363 H CA -1.013 55.071 56.048 0.061 0.000 1.118 363 H CB 0.359 30.239 29.762 0.197 0.000 1.856 363 H HN 0.237 nan 8.280 nan 0.000 0.538 364 F N 0.126 120.460 119.950 0.640 0.000 2.294 364 F HA 0.165 4.692 4.527 0.000 0.000 0.319 364 F C 1.510 177.521 175.800 0.352 0.000 1.107 364 F CA -0.226 58.127 58.000 0.589 0.000 1.094 364 F CB 0.555 39.789 39.000 0.391 0.000 1.508 364 F HN 0.791 nan 8.300 nan 0.000 0.506 365 D N -0.732 119.878 120.400 0.351 0.000 2.347 365 D HA -0.054 4.586 4.640 0.000 0.000 0.215 365 D C 1.706 178.005 176.300 -0.001 0.000 0.976 365 D CA 0.718 54.637 54.000 -0.135 0.000 0.884 365 D CB -0.877 39.889 40.800 -0.057 0.000 0.915 365 D HN 0.194 nan 8.370 nan 0.000 0.526 366 V N 0.726 120.715 119.914 0.125 0.000 2.323 366 V HA -0.197 3.923 4.120 0.000 0.000 0.244 366 V C 2.625 178.740 176.094 0.035 0.000 1.041 366 V CA 1.659 63.999 62.300 0.067 0.000 1.025 366 V CB -0.680 31.185 31.823 0.070 0.000 0.656 366 V HN 0.189 nan 8.190 nan 0.000 0.451 367 S N 0.159 115.911 115.700 0.087 0.000 2.383 367 S HA -0.198 4.272 4.470 0.000 0.000 0.229 367 S C 1.915 176.427 174.600 -0.146 0.000 1.030 367 S CA 1.765 59.937 58.200 -0.048 0.000 1.002 367 S CB -0.465 62.716 63.200 -0.032 0.000 0.829 367 S HN 0.445 nan 8.310 nan 0.000 0.467 368 L N 1.705 122.905 121.223 -0.039 0.000 2.043 368 L HA 0.018 4.358 4.340 0.000 0.000 0.212 368 L C 1.227 178.114 176.870 0.029 0.000 1.075 368 L CA 1.396 56.235 54.840 -0.000 0.000 0.752 368 L CB -1.126 40.751 42.059 -0.303 0.000 0.891 368 L HN 0.249 nan 8.230 nan 0.000 0.432 372 T N 0.081 114.761 114.554 0.211 0.000 2.708 372 T HA -0.136 4.214 4.350 0.000 0.000 0.266 372 T C 1.655 176.347 174.700 -0.013 0.000 1.037 372 T CA 1.980 64.121 62.100 0.069 0.000 1.146 372 T CB -0.357 68.503 68.868 -0.012 0.000 0.865 372 T HN 0.291 nan 8.240 nan 0.000 0.435 373 H N 0.606 119.686 119.070 0.016 0.000 2.389 373 H HA 0.112 4.668 4.556 0.000 0.000 0.299 373 H C 2.612 177.925 175.328 -0.026 0.000 1.081 373 H CA 1.336 57.371 56.048 -0.020 0.000 1.345 373 H CB -0.265 29.468 29.762 -0.048 0.000 1.393 373 H HN 0.382 nan 8.280 nan 0.000 0.520 374 A N 1.212 124.102 122.820 0.117 0.000 1.873 374 A HA -0.066 4.254 4.320 0.000 0.000 0.215 374 A C 2.666 180.231 177.584 -0.032 0.000 1.186 374 A CA 1.568 53.638 52.037 0.055 0.000 0.616 374 A CB -0.765 18.318 19.000 0.138 0.000 0.823 374 A HN 0.417 nan 8.150 nan 0.000 0.442 375 A N -0.298 122.587 122.820 0.109 0.000 1.969 375 A HA 0.220 4.540 4.320 0.000 0.000 0.218 375 A C 2.388 179.935 177.584 -0.062 0.000 1.169 375 A CA 1.796 53.886 52.037 0.088 0.000 0.635 375 A CB -0.808 18.368 19.000 0.293 0.000 0.810 375 A HN 1.036 nan 8.150 nan 0.000 0.445 376 A N -0.504 122.280 122.820 -0.059 0.000 2.015 376 A HA 0.293 4.613 4.320 0.000 0.000 0.219 376 A C 2.095 179.613 177.584 -0.111 0.000 1.163 376 A CA 1.546 53.530 52.037 -0.089 0.000 0.646 376 A CB -0.528 18.397 19.000 -0.125 0.000 0.806 376 A HN 1.038 nan 8.150 nan 0.000 0.448 377 A N -0.947 121.789 122.820 -0.140 0.000 2.307 377 A HA 0.629 4.949 4.320 0.000 0.000 0.218 377 A C 1.044 178.468 177.584 -0.266 0.000 1.228 377 A CA 0.519 52.460 52.037 -0.160 0.000 0.857 377 A CB -0.585 18.343 19.000 -0.121 0.000 0.897 377 A HN 0.822 nan 8.150 nan 0.000 0.495 378 A N 1.666 124.262 122.820 -0.373 0.000 2.302 378 A HA 0.620 4.940 4.320 0.000 0.000 0.295 378 A C -2.660 174.761 177.584 -0.272 0.000 1.235 378 A CA -1.410 50.312 52.037 -0.524 0.000 0.876 378 A CB 0.021 18.482 19.000 -0.899 0.000 1.133 378 A HN 0.224 nan 8.150 nan 0.000 0.533 379 P HA 0.519 nan 4.420 nan 0.000 0.276 379 P C 0.920 178.174 177.300 -0.077 0.000 1.252 379 P CA 1.126 64.154 63.100 -0.120 0.000 0.802 379 P CB 0.862 32.501 31.700 -0.102 0.000 1.035 380 G N 0.382 109.157 108.800 -0.042 0.000 2.562 380 G HA2 -0.160 3.800 3.960 0.000 0.000 0.250 380 G HA3 -0.160 3.800 3.960 0.000 0.000 0.250 380 G C -0.801 174.097 174.900 -0.002 0.000 1.269 380 G CA -0.249 44.842 45.100 -0.014 0.000 0.919 380 G HN 0.630 nan 8.290 nan 0.000 0.574 381 T N 1.574 116.138 114.554 0.016 0.000 2.749 381 T HA 0.572 4.922 4.350 0.000 0.000 0.287 381 T C 0.725 175.453 174.700 0.047 0.000 0.970 381 T CA 0.464 62.580 62.100 0.025 0.000 0.980 381 T CB 0.600 69.482 68.868 0.023 0.000 0.924 381 T HN 0.962 nan 8.240 nan 0.000 0.456 382 I N 0.039 120.647 120.570 0.064 0.000 2.947 382 I HA 0.750 4.920 4.170 0.000 0.000 0.314 382 I C 0.231 176.377 176.117 0.047 0.000 1.028 382 I CA -0.864 60.505 61.300 0.114 0.000 1.077 382 I CB 1.880 40.020 38.000 0.234 0.000 1.274 382 I HN 0.365 nan 8.210 nan 0.000 0.485 383 T N 1.987 116.541 114.554 -0.000 0.000 2.934 383 T HA 0.611 4.961 4.350 0.000 0.000 0.283 383 T C 0.137 174.812 174.700 -0.042 0.000 1.005 383 T CA -0.282 61.784 62.100 -0.056 0.000 1.041 383 T CB 0.975 69.736 68.868 -0.179 0.000 1.042 383 T HN 0.874 nan 8.240 nan 0.000 0.505 384 A N 3.759 126.560 122.820 -0.032 0.000 2.567 384 A HA 0.374 4.694 4.320 0.000 0.000 0.240 384 A C 0.603 178.129 177.584 -0.097 0.000 1.053 384 A CA -0.142 51.870 52.037 -0.043 0.000 0.755 384 A CB -0.790 18.179 19.000 -0.051 0.000 0.978 384 A HN 0.905 nan 8.150 nan 0.000 0.507 385 I N -0.322 120.190 120.570 -0.097 0.000 2.612 385 I HA 0.468 4.638 4.170 0.000 0.000 0.295 385 I C -0.610 175.375 176.117 -0.220 0.000 1.011 385 I CA -0.932 60.259 61.300 -0.181 0.000 1.326 385 I CB 0.843 38.751 38.000 -0.153 0.000 1.427 385 I HN 0.431 nan 8.210 nan 0.000 0.537 386 D N 3.181 123.409 120.400 -0.287 0.000 2.424 386 D HA 0.302 4.942 4.640 0.000 0.000 0.244 386 D C -0.126 176.018 176.300 -0.260 0.000 1.134 386 D CA 0.440 54.272 54.000 -0.280 0.000 0.881 386 D CB 1.168 41.824 40.800 -0.240 0.000 1.191 386 D HN 0.725 nan 8.370 nan 0.000 0.445 387 T N 0.651 115.174 114.554 -0.053 0.000 2.900 387 T HA 0.273 4.623 4.350 0.000 0.000 0.303 387 T C -0.230 174.693 174.700 0.371 0.000 1.142 387 T CA -0.576 61.632 62.100 0.180 0.000 1.007 387 T CB 0.794 69.794 68.868 0.221 0.000 1.156 387 T HN 0.338 nan 8.240 nan 0.000 0.490 388 H N 1.737 121.055 119.070 0.412 0.000 2.529 388 H HA 0.283 4.839 4.556 0.000 0.000 0.277 388 H C 1.274 176.726 175.328 0.207 0.000 1.004 388 H CA -0.083 56.164 56.048 0.331 0.000 1.167 388 H CB 0.226 30.057 29.762 0.115 0.000 1.445 388 H HN 0.573 nan 8.280 nan 0.000 0.554 389 W N 1.841 123.174 121.300 0.055 0.000 2.364 389 W HA -0.178 4.482 4.660 0.000 0.000 0.281 389 W C 1.360 177.870 176.519 -0.016 0.000 1.219 389 W CA 1.413 58.752 57.345 -0.011 0.000 1.220 389 W CB 0.066 29.601 29.460 0.126 0.000 1.127 389 W HN 0.357 nan 8.180 nan 0.000 0.556 390 I N -2.524 117.935 120.570 -0.185 0.000 2.700 390 I HA -0.194 3.976 4.170 0.000 0.000 0.261 390 I C 1.567 177.623 176.117 -0.102 0.000 1.219 390 I CA 1.369 62.466 61.300 -0.338 0.000 1.463 390 I CB -1.135 36.483 38.000 -0.637 0.000 1.092 390 I HN -0.092 nan 8.210 nan 0.000 0.452 391 W N 0.742 122.077 121.300 0.059 0.000 2.863 391 W HA 0.118 4.779 4.660 0.000 0.000 0.258 391 W C 2.183 178.581 176.519 -0.201 0.000 1.298 391 W CA -0.133 57.188 57.345 -0.040 0.000 1.451 391 W CB 0.058 29.444 29.460 -0.123 0.000 1.107 391 W HN 0.130 nan 8.180 nan 0.000 0.641 392 Q N -0.309 119.379 119.800 -0.187 0.000 2.322 392 Q HA 0.043 4.383 4.340 0.000 0.000 0.250 392 Q C 0.795 176.390 176.000 -0.674 0.000 0.853 392 Q CA 0.205 55.800 55.803 -0.346 0.000 0.951 392 Q CB 0.089 28.658 28.738 -0.282 0.000 1.114 392 Q HN -0.075 nan 8.270 nan 0.000 0.523 393 E N 0.435 120.002 120.200 -1.054 0.000 2.480 393 E HA 0.089 4.439 4.350 0.000 0.000 0.258 393 E C 0.443 176.832 176.600 -0.350 0.000 0.984 393 E CA 1.272 57.089 56.400 -0.971 0.000 0.930 393 E CB 0.097 29.353 29.700 -0.740 0.000 0.936 393 E HN 0.493 nan 8.360 nan 0.000 0.466 394 G N 4.607 113.312 108.800 -0.159 0.000 2.195 394 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 394 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 394 G C 0.650 175.415 174.900 -0.226 0.000 0.984 394 G CA 0.483 45.531 45.100 -0.087 0.000 0.633 394 G HN 0.628 nan 8.290 nan 0.000 0.525 395 D N -0.304 119.955 120.400 -0.236 0.000 2.525 395 D HA 0.568 5.209 4.640 0.000 0.000 0.231 395 D C 0.723 177.031 176.300 0.013 0.000 1.216 395 D CA 1.308 55.223 54.000 -0.141 0.000 0.813 395 D CB 0.577 41.246 40.800 -0.217 0.000 1.108 395 D HN 1.035 nan 8.370 nan 0.000 0.524 396 A N 0.413 123.273 122.820 0.067 0.000 2.486 396 A HA 0.853 5.173 4.320 0.000 0.000 0.300 396 A C -0.956 176.887 177.584 0.431 0.000 1.048 396 A CA -0.738 51.477 52.037 0.296 0.000 0.696 396 A CB 1.607 20.793 19.000 0.311 0.000 1.278 396 A HN 0.057 nan 8.150 nan 0.000 0.405 397 R N 2.442 123.232 120.500 0.484 0.000 2.937 397 R HA 0.324 4.664 4.340 0.000 0.000 0.273 397 R C -1.459 174.997 176.300 0.260 0.000 1.176 397 R CA -0.455 55.897 56.100 0.420 0.000 1.132 397 R CB 0.417 30.901 30.300 0.306 0.000 1.270 397 R HN 0.648 nan 8.270 nan 0.000 0.425 398 L N 1.939 123.292 121.223 0.216 0.000 2.638 398 L HA 0.232 4.572 4.340 0.000 0.000 0.232 398 L C 0.811 177.720 176.870 0.065 0.000 1.099 398 L CA 0.288 55.160 54.840 0.052 0.000 0.883 398 L CB 0.963 42.983 42.059 -0.066 0.000 1.136 398 L HN 0.698 nan 8.230 nan 0.000 0.492 399 T N -4.004 110.618 114.554 0.114 0.000 2.949 399 T HA 0.358 4.708 4.350 0.000 0.000 0.287 399 T C 0.970 175.727 174.700 0.096 0.000 1.034 399 T CA -0.745 61.407 62.100 0.086 0.000 1.018 399 T CB 2.013 70.928 68.868 0.078 0.000 1.135 399 T HN -0.040 nan 8.240 nan 0.000 0.532 400 R N 0.151 120.695 120.500 0.073 0.000 2.092 400 R HA 0.088 4.429 4.340 0.000 0.000 0.231 400 R C 0.462 176.816 176.300 0.089 0.000 1.119 400 R CA 1.060 57.204 56.100 0.073 0.000 0.970 400 R CB 0.032 30.364 30.300 0.053 0.000 0.864 400 R HN 0.687 nan 8.270 nan 0.000 0.440 401 E N 0.576 120.830 120.200 0.090 0.000 2.731 401 E HA 0.239 4.589 4.350 0.000 0.000 0.248 401 E C -2.561 174.107 176.600 0.113 0.000 1.084 401 E CA -1.829 54.632 56.400 0.101 0.000 0.776 401 E CB 1.835 31.581 29.700 0.076 0.000 1.404 401 E HN -0.005 nan 8.360 nan 0.000 0.395 402 P HA -0.082 nan 4.420 nan 0.000 0.264 402 P C -0.348 177.026 177.300 0.123 0.000 1.179 402 P CA -0.279 62.919 63.100 0.164 0.000 0.763 402 P CB 0.429 32.340 31.700 0.352 0.000 0.806 403 L N 3.063 124.311 121.223 0.040 0.000 2.506 403 L HA 0.018 4.358 4.340 0.000 0.000 0.281 403 L C 1.092 178.021 176.870 0.099 0.000 1.228 403 L CA 0.917 55.779 54.840 0.036 0.000 0.850 403 L CB -0.614 41.433 42.059 -0.019 0.000 1.110 403 L HN 0.348 nan 8.230 nan 0.000 0.496 404 K N 3.331 123.795 120.400 0.106 0.000 2.207 404 K HA 0.553 4.873 4.320 0.000 0.000 0.255 404 K C -0.812 175.859 176.600 0.118 0.000 0.941 404 K CA -0.702 55.681 56.287 0.161 0.000 0.825 404 K CB 1.764 34.339 32.500 0.125 0.000 1.119 404 K HN 0.372 nan 8.250 nan 0.000 0.430 405 I N 3.061 123.735 120.570 0.174 0.000 2.301 405 I HA 0.157 4.327 4.170 0.000 0.000 0.292 405 I C -0.571 175.541 176.117 -0.008 0.000 1.046 405 I CA -0.771 60.564 61.300 0.059 0.000 1.282 405 I CB 0.950 38.964 38.000 0.024 0.000 1.409 405 I HN 0.118 nan 8.210 nan 0.000 0.484 406 V N 4.632 124.509 119.914 -0.062 0.000 2.531 406 V HA 0.535 4.655 4.120 0.000 0.000 0.301 406 V C 0.808 176.831 176.094 -0.119 0.000 1.034 406 V CA -0.686 61.562 62.300 -0.087 0.000 0.865 406 V CB 1.360 33.154 31.823 -0.048 0.000 0.995 406 V HN 1.000 nan 8.190 nan 0.000 0.424 407 G N 3.059 111.770 108.800 -0.149 0.000 2.283 407 G HA2 0.061 4.021 3.960 0.000 0.000 0.280 407 G HA3 0.061 4.021 3.960 0.000 0.000 0.280 407 G C 1.150 175.948 174.900 -0.170 0.000 1.029 407 G CA 0.713 45.729 45.100 -0.139 0.000 0.840 407 G HN 2.499 nan 8.290 nan 0.000 0.505 408 G N -2.081 106.542 108.800 -0.295 0.000 2.153 408 G HA2 -0.152 3.808 3.960 0.000 0.000 0.252 408 G HA3 -0.152 3.808 3.960 0.000 0.000 0.252 408 G C 0.092 174.912 174.900 -0.133 0.000 0.994 408 G CA 1.241 46.154 45.100 -0.311 0.000 0.698 408 G HN 1.427 nan 8.290 nan 0.000 0.521 409 Q N -1.414 118.317 119.800 -0.114 0.000 2.456 409 Q HA 0.672 5.012 4.340 0.000 0.000 0.283 409 Q C -1.004 174.974 176.000 -0.037 0.000 1.084 409 Q CA -1.085 54.688 55.803 -0.051 0.000 0.801 409 Q CB 3.062 31.775 28.738 -0.041 0.000 1.434 409 Q HN 0.193 nan 8.270 nan 0.000 0.419 410 V N 1.177 121.081 119.914 -0.017 0.000 2.384 410 V HA 0.559 4.679 4.120 0.000 0.000 0.287 410 V C -0.294 175.783 176.094 -0.029 0.000 1.020 410 V CA -0.681 61.611 62.300 -0.013 0.000 0.850 410 V CB 1.297 33.119 31.823 -0.003 0.000 0.987 410 V HN 0.872 nan 8.190 nan 0.000 0.436 411 A N 4.916 127.718 122.820 -0.029 0.000 2.440 411 A HA 0.543 4.863 4.320 0.000 0.000 0.251 411 A C 0.091 177.636 177.584 -0.065 0.000 1.089 411 A CA -0.231 51.781 52.037 -0.041 0.000 0.779 411 A CB 0.375 19.358 19.000 -0.028 0.000 1.022 411 A HN 0.735 nan 8.150 nan 0.000 0.492 412 V N 5.233 125.090 119.914 -0.095 0.000 2.540 412 V HA 0.091 4.211 4.120 0.000 0.000 0.297 412 V C -1.706 174.329 176.094 -0.099 0.000 1.024 412 V CA -0.674 61.529 62.300 -0.161 0.000 1.105 412 V CB 0.089 31.795 31.823 -0.194 0.000 0.938 412 V HN 0.818 nan 8.190 nan 0.000 0.482 413 P HA 0.073 nan 4.420 nan 0.000 0.269 413 P C 0.675 177.976 177.300 0.001 0.000 1.217 413 P CA -0.113 62.983 63.100 -0.007 0.000 0.783 413 P CB 0.626 32.357 31.700 0.051 0.000 0.898 414 E N 0.698 120.902 120.200 0.006 0.000 2.250 414 E HA 0.007 4.357 4.350 0.000 0.000 0.192 414 E C 0.382 176.988 176.600 0.009 0.000 0.986 414 E CA 0.524 56.926 56.400 0.004 0.000 0.849 414 E CB -0.010 29.690 29.700 -0.000 0.000 0.797 414 E HN 0.457 nan 8.360 nan 0.000 0.482 415 R N 2.311 122.819 120.500 0.013 0.000 2.734 415 R HA 0.115 4.455 4.340 0.000 0.000 0.266 415 R C -2.000 174.301 176.300 0.002 0.000 1.044 415 R CA -1.131 54.970 56.100 0.002 0.000 1.128 415 R CB -0.421 29.878 30.300 -0.001 0.000 1.010 415 R HN 0.018 nan 8.270 nan 0.000 0.461 416 P HA 0.035 nan 4.420 nan 0.000 0.274 416 P C 0.525 177.773 177.300 -0.085 0.000 1.260 416 P CA 0.178 63.246 63.100 -0.053 0.000 0.793 416 P CB 0.388 32.038 31.700 -0.085 0.000 1.048 417 G N -0.311 108.415 108.800 -0.124 0.000 2.566 417 G HA2 -0.314 3.646 3.960 0.000 0.000 0.280 417 G HA3 -0.314 3.646 3.960 0.000 0.000 0.280 417 G C 0.921 175.639 174.900 -0.303 0.000 1.225 417 G CA 0.339 45.322 45.100 -0.195 0.000 0.966 417 G HN 0.483 nan 8.290 nan 0.000 0.560 418 L N 1.775 122.810 121.223 -0.312 0.000 2.275 418 L HA 0.272 4.612 4.340 0.000 0.000 0.215 418 L C 2.435 179.302 176.870 -0.006 0.000 1.119 418 L CA 1.344 55.970 54.840 -0.356 0.000 0.790 418 L CB -0.608 41.325 42.059 -0.210 0.000 0.919 418 L HN 2.117 nan 8.230 nan 0.000 0.443 419 G N 1.149 109.945 108.800 -0.008 0.000 2.149 419 G HA2 -0.257 3.703 3.960 0.000 0.000 0.235 419 G HA3 -0.257 3.703 3.960 0.000 0.000 0.235 419 G C 0.084 175.004 174.900 0.033 0.000 1.018 419 G CA 0.405 45.533 45.100 0.048 0.000 0.728 419 G HN 0.463 nan 8.290 nan 0.000 0.508 420 I N -3.912 116.662 120.570 0.006 0.000 3.074 420 I HA 0.943 5.113 4.170 0.000 0.000 0.310 420 I C -0.784 175.335 176.117 0.003 0.000 1.153 420 I CA -1.520 59.788 61.300 0.013 0.000 0.993 420 I CB 2.500 40.508 38.000 0.014 0.000 1.237 420 I HN 0.045 nan 8.210 nan 0.000 0.443 421 E N 3.057 123.266 120.200 0.016 0.000 2.241 421 E HA 0.382 4.732 4.350 0.000 0.000 0.263 421 E C -1.664 174.947 176.600 0.018 0.000 0.882 421 E CA -0.875 55.533 56.400 0.014 0.000 0.769 421 E CB 2.013 31.725 29.700 0.019 0.000 1.185 421 E HN 0.595 nan 8.360 nan 0.000 0.415 422 L N 3.843 125.071 121.223 0.008 0.000 2.490 422 L HA 0.112 4.452 4.340 0.000 0.000 0.274 422 L C 0.378 177.255 176.870 0.012 0.000 1.201 422 L CA 0.904 55.747 54.840 0.004 0.000 0.869 422 L CB 0.546 42.597 42.059 -0.013 0.000 1.123 422 L HN 0.655 nan 8.230 nan 0.000 0.484 426 Q N 0.627 120.437 119.800 0.018 0.000 2.135 426 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 426 Q C 2.162 178.153 176.000 -0.014 0.000 0.981 426 Q CA 1.969 57.785 55.803 0.020 0.000 0.856 426 Q CB -0.423 28.340 28.738 0.041 0.000 0.902 426 Q HN 0.539 nan 8.270 nan 0.000 0.425 427 V N 1.301 121.194 119.914 -0.035 0.000 2.295 427 V HA -0.242 3.878 4.120 0.000 0.000 0.246 427 V C 2.088 178.163 176.094 -0.032 0.000 1.049 427 V CA 1.899 64.155 62.300 -0.073 0.000 1.024 427 V CB -0.475 31.298 31.823 -0.083 0.000 0.648 427 V HN 0.387 nan 8.190 nan 0.000 0.447 428 E N 0.291 120.490 120.200 -0.003 0.000 2.106 428 E HA -0.162 4.189 4.350 0.000 0.000 0.192 428 E C 2.317 178.949 176.600 0.053 0.000 0.984 428 E CA 1.225 57.649 56.400 0.040 0.000 0.806 428 E CB -0.346 29.371 29.700 0.028 0.000 0.750 428 E HN 0.603 nan 8.360 nan 0.000 0.458 429 A N 1.599 124.434 122.820 0.025 0.000 1.877 429 A HA -0.115 4.205 4.320 0.000 0.000 0.216 429 A C 2.411 180.004 177.584 0.015 0.000 1.186 429 A CA 1.697 53.745 52.037 0.019 0.000 0.620 429 A CB -0.686 18.328 19.000 0.023 0.000 0.822 429 A HN 0.291 nan 8.150 nan 0.000 0.443 430 A N -1.359 121.464 122.820 0.005 0.000 2.067 430 A HA -0.122 4.199 4.320 0.000 0.000 0.219 430 A C 1.965 179.563 177.584 0.023 0.000 1.158 430 A CA 2.039 54.070 52.037 -0.011 0.000 0.661 430 A CB -0.720 18.204 19.000 -0.127 0.000 0.801 430 A HN 0.778 nan 8.150 nan 0.000 0.452 431 H N -0.268 118.765 119.070 -0.063 0.000 2.403 431 H HA 0.245 4.801 4.556 0.000 0.000 0.298 431 H C 2.114 177.455 175.328 0.021 0.000 1.059 431 H CA 1.381 57.406 56.048 -0.038 0.000 1.363 431 H CB -0.263 29.458 29.762 -0.069 0.000 1.410 431 H HN 0.335 nan 8.280 nan 0.000 0.528 432 A N 0.907 123.676 122.820 -0.086 0.000 1.865 432 A HA -0.145 4.176 4.320 0.000 0.000 0.217 432 A C 2.381 179.881 177.584 -0.139 0.000 1.191 432 A CA 1.681 53.637 52.037 -0.136 0.000 0.623 432 A CB -1.122 17.845 19.000 -0.055 0.000 0.826 432 A HN 0.464 nan 8.150 nan 0.000 0.444 433 L N -1.480 119.686 121.223 -0.095 0.000 2.043 433 L HA -0.212 4.128 4.340 0.000 0.000 0.212 433 L C 2.326 179.081 176.870 -0.192 0.000 1.075 433 L CA 2.545 57.299 54.840 -0.143 0.000 0.752 433 L CB -0.951 41.050 42.059 -0.096 0.000 0.891 433 L HN 0.560 nan 8.230 nan 0.000 0.432 434 Y N 0.185 120.345 120.300 -0.234 0.000 2.224 434 Y HA -0.275 4.275 4.550 0.000 0.000 0.289 434 Y C 2.400 178.155 175.900 -0.241 0.000 1.146 434 Y CA 2.036 60.002 58.100 -0.222 0.000 1.182 434 Y CB -0.107 38.269 38.460 -0.139 0.000 0.983 434 Y HN 0.191 nan 8.280 nan 0.000 0.524 435 K N -0.160 120.134 120.400 -0.177 0.000 2.147 435 K HA -0.164 4.156 4.320 0.000 0.000 0.205 435 K C 1.935 178.382 176.600 -0.254 0.000 1.049 435 K CA 1.448 57.608 56.287 -0.212 0.000 0.936 435 K CB -0.060 32.316 32.500 -0.206 0.000 0.722 435 K HN 0.364 nan 8.250 nan 0.000 0.446 436 E N 0.128 120.172 120.200 -0.260 0.000 2.076 436 E HA -0.107 4.243 4.350 0.000 0.000 0.190 436 E C 1.978 178.388 176.600 -0.317 0.000 0.979 436 E CA 1.501 57.751 56.400 -0.250 0.000 0.807 436 E CB 0.263 29.826 29.700 -0.227 0.000 0.761 436 E HN 0.278 nan 8.360 nan 0.000 0.454 437 V N -3.045 116.603 119.914 -0.442 0.000 3.605 437 V HA 0.428 4.548 4.120 0.000 0.000 0.284 437 V C 0.935 176.765 176.094 -0.440 0.000 1.386 437 V CA 0.355 62.369 62.300 -0.476 0.000 1.053 437 V CB 0.428 31.740 31.823 -0.851 0.000 0.857 437 V HN 0.019 nan 8.190 nan 0.000 0.436 438 G N -0.501 107.915 108.800 -0.639 0.000 2.532 438 G HA2 0.535 4.495 3.960 0.000 0.000 0.291 438 G HA3 0.535 4.495 3.960 0.000 0.000 0.291 438 G C 0.924 175.509 174.900 -0.524 0.000 1.349 438 G CA -0.146 44.474 45.100 -0.801 0.000 1.038 438 G HN 1.372 nan 8.290 nan 0.000 0.518 439 G N -2.332 106.240 108.800 -0.379 0.000 2.218 439 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 439 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 439 G C 0.328 175.182 174.900 -0.077 0.000 0.994 439 G CA 0.581 45.583 45.100 -0.164 0.000 0.637 439 G HN 1.133 nan 8.290 nan 0.000 0.505 440 T N 1.237 115.743 114.554 -0.081 0.000 2.841 440 T HA 0.752 5.102 4.350 0.000 0.000 0.283 440 T C 0.490 175.184 174.700 -0.010 0.000 1.000 440 T CA 0.371 62.451 62.100 -0.033 0.000 0.977 440 T CB 1.882 70.730 68.868 -0.034 0.000 0.979 440 T HN 1.380 nan 8.240 nan 0.000 0.446 441 A N 2.621 125.446 122.820 0.008 0.000 2.466 441 A HA 0.372 4.692 4.320 0.000 0.000 0.238 441 A C 0.715 178.308 177.584 0.015 0.000 1.074 441 A CA -0.257 51.791 52.037 0.019 0.000 0.774 441 A CB 0.021 19.034 19.000 0.023 0.000 1.015 441 A HN 0.888 nan 8.150 nan 0.000 0.498 442 R N 0.653 121.164 120.500 0.018 0.000 2.585 442 R HA 0.133 4.473 4.340 0.000 0.000 0.275 442 R C -1.261 175.039 176.300 0.000 0.000 1.018 442 R CA 0.474 56.576 56.100 0.003 0.000 1.072 442 R CB 0.267 30.561 30.300 -0.009 0.000 0.953 442 R HN 0.695 nan 8.270 nan 0.000 0.419 443 D N 2.902 123.303 120.400 0.002 0.000 2.328 443 D HA 0.114 4.754 4.640 0.000 0.000 0.243 443 D C -0.712 175.603 176.300 0.025 0.000 1.324 443 D CA -0.496 53.514 54.000 0.016 0.000 0.966 443 D CB 1.093 41.912 40.800 0.031 0.000 1.324 443 D HN 0.509 nan 8.370 nan 0.000 0.549 444 D N 1.725 122.135 120.400 0.016 0.000 2.350 444 D HA -0.015 4.625 4.640 0.000 0.000 0.216 444 D C 1.861 178.161 176.300 0.001 0.000 0.968 444 D CA 0.674 54.683 54.000 0.015 0.000 0.894 444 D CB 0.259 41.072 40.800 0.022 0.000 0.909 444 D HN 0.500 nan 8.370 nan 0.000 0.520 445 A N 0.204 123.077 122.820 0.090 0.000 1.969 445 A HA -0.089 4.231 4.320 0.000 0.000 0.218 445 A C 2.376 180.029 177.584 0.114 0.000 1.169 445 A CA 0.701 52.849 52.037 0.184 0.000 0.635 445 A CB -0.430 18.777 19.000 0.344 0.000 0.810 445 A HN 0.145 nan 8.150 nan 0.000 0.445 446 V N 0.172 120.145 119.914 0.100 0.000 2.261 446 V HA -0.103 4.017 4.120 0.000 0.000 0.246 446 V C 2.025 178.235 176.094 0.194 0.000 1.047 446 V CA 1.207 63.580 62.300 0.122 0.000 1.015 446 V CB -1.420 30.471 31.823 0.113 0.000 0.642 446 V HN 0.642 nan 8.190 nan 0.000 0.446 450 Y N 1.306 121.603 120.300 -0.006 0.000 2.274 450 Y HA -0.051 4.499 4.550 0.000 0.000 0.290 450 Y C 2.074 177.976 175.900 0.003 0.000 1.145 450 Y CA 1.438 59.542 58.100 0.007 0.000 1.203 450 Y CB 0.068 38.537 38.460 0.016 0.000 0.984 450 Y HN 0.013 nan 8.280 nan 0.000 0.533 451 L N -1.612 119.684 121.223 0.123 0.000 2.298 451 L HA 0.083 4.423 4.340 0.000 0.000 0.209 451 L C 0.012 176.929 176.870 0.078 0.000 1.084 451 L CA 0.347 55.242 54.840 0.091 0.000 0.816 451 L CB 0.079 42.181 42.059 0.072 0.000 0.967 451 L HN -0.171 nan 8.230 nan 0.000 0.460 452 V N 0.921 120.848 119.914 0.022 0.000 2.454 452 V HA 0.285 4.405 4.120 0.000 0.000 0.267 452 V C -2.413 173.740 176.094 0.100 0.000 0.993 452 V CA -1.370 60.973 62.300 0.071 0.000 0.836 452 V CB 1.054 32.919 31.823 0.069 0.000 1.055 452 V HN -0.039 nan 8.190 nan 0.000 0.452 453 P HA 0.216 nan 4.420 nan 0.000 0.265 453 P C 1.125 178.465 177.300 0.067 0.000 1.193 453 P CA 1.434 64.557 63.100 0.038 0.000 0.765 453 P CB 0.698 32.403 31.700 0.010 0.000 0.823 454 G N 1.142 109.980 108.800 0.063 0.000 2.162 454 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 454 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 454 G C -0.053 174.903 174.900 0.092 0.000 0.976 454 G CA -0.331 44.803 45.100 0.057 0.000 0.655 454 G HN 0.561 nan 8.290 nan 0.000 0.533 455 W N 1.868 123.145 121.300 -0.038 0.000 2.314 455 W HA 0.473 5.133 4.660 0.000 0.000 0.339 455 W C 0.268 176.779 176.519 -0.013 0.000 1.293 455 W CA 1.332 58.653 57.345 -0.040 0.000 1.288 455 W CB 0.558 29.978 29.460 -0.067 0.000 1.186 455 W HN 0.118 nan 8.180 nan 0.000 0.566 456 T N 7.159 121.233 114.554 -0.800 0.000 2.861 456 T HA 0.126 4.476 4.350 0.000 0.000 0.287 456 T C -1.154 172.661 174.700 -1.476 0.000 1.003 456 T CA -0.457 61.172 62.100 -0.786 0.000 0.977 456 T CB 0.741 69.369 68.868 -0.400 0.000 0.996 456 T HN 0.238 nan 8.240 nan 0.000 0.448 457 Y N 3.015 122.627 120.300 -1.146 0.000 2.610 457 Y HA 0.343 4.893 4.550 0.000 0.000 0.332 457 Y C -0.031 175.636 175.900 -0.388 0.000 1.201 457 Y CA -0.132 57.541 58.100 -0.711 0.000 1.465 457 Y CB 0.437 38.811 38.460 -0.144 0.000 1.283 457 Y HN 0.491 nan 8.280 nan 0.000 0.563 458 D N 7.912 127.742 120.400 -0.950 0.000 2.736 458 D HA 0.284 4.924 4.640 0.000 0.000 0.243 458 D C -2.390 173.427 176.300 -0.806 0.000 1.304 458 D CA -2.233 51.297 54.000 -0.783 0.000 0.934 458 D CB 2.253 42.806 40.800 -0.411 0.000 1.382 458 D HN 0.282 nan 8.370 nan 0.000 0.571 459 P HA -0.034 nan 4.420 nan 0.000 0.225 459 P C 0.473 177.683 177.300 -0.149 0.000 1.148 459 P CA 0.794 63.679 63.100 -0.358 0.000 0.779 459 P CB 0.379 31.990 31.700 -0.149 0.000 0.780 460 K N -0.844 119.467 120.400 -0.147 0.000 2.537 460 K HA 0.213 4.533 4.320 0.000 0.000 0.206 460 K C 0.371 176.967 176.600 -0.006 0.000 1.041 460 K CA -0.114 56.147 56.287 -0.043 0.000 1.090 460 K CB 1.160 33.643 32.500 -0.028 0.000 0.833 460 K HN 0.122 nan 8.250 nan 0.000 0.493 461 R N 1.721 122.204 120.500 -0.028 0.000 2.515 461 R HA 0.296 4.636 4.340 0.000 0.000 0.291 461 R C -3.016 173.332 176.300 0.081 0.000 1.046 461 R CA -1.609 54.507 56.100 0.025 0.000 0.914 461 R CB 1.726 32.005 30.300 -0.034 0.000 1.191 461 R HN -0.179 nan 8.270 nan 0.000 0.435 462 P HA -0.077 nan 4.420 nan 0.000 0.264 462 P C 0.684 178.116 177.300 0.220 0.000 1.179 462 P CA 0.354 63.571 63.100 0.195 0.000 0.763 462 P CB 0.795 32.630 31.700 0.225 0.000 0.806 463 S N 1.636 117.496 115.700 0.266 0.000 2.400 463 S HA -0.195 4.275 4.470 0.000 0.000 0.232 463 S C 1.353 176.093 174.600 0.232 0.000 1.025 463 S CA 1.295 59.717 58.200 0.370 0.000 0.993 463 S CB -1.148 62.158 63.200 0.177 0.000 0.808 463 S HN 0.340 nan 8.310 nan 0.000 0.478 464 F N 2.648 122.706 119.950 0.180 0.000 2.732 464 F HA 0.448 4.975 4.527 0.000 0.000 0.303 464 F C 1.663 177.523 175.800 0.100 0.000 1.110 464 F CA 0.314 58.384 58.000 0.116 0.000 1.355 464 F CB -0.012 38.989 39.000 0.001 0.000 1.081 464 F HN 0.572 nan 8.300 nan 0.000 0.565 465 G N 0.000 108.939 108.800 0.232 0.000 5.446 465 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 465 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 465 G CA 0.000 45.188 45.100 0.147 0.000 0.502 465 G HN 0.000 nan 8.290 nan 0.000 0.925