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_A DATA FIRST_RESID 11 DATA SEQUENCE TPRVTRXQVI PVAGRDSXLL NLCGAHAPYF TRNLVILDDS SGHTGVGEVP DATA SEQUENCE GGEGIRHALE RXTDLVVGQS IGRYQATLNA VRAALSXXXX 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 0.000 174.564 174.700 -0.227 0.000 1.109 11 T CA 0.000 61.982 62.100 -0.196 0.000 1.349 11 T CB 0.000 68.809 68.868 -0.097 0.000 0.612 12 P HA 0.586 nan 4.420 nan 0.000 0.269 12 P C -0.453 176.761 177.300 -0.143 0.000 1.215 12 P CA -0.590 62.377 63.100 -0.222 0.000 0.780 12 P CB 0.574 32.122 31.700 -0.254 0.000 0.898 13 R N 0.841 121.284 120.500 -0.095 0.000 2.732 13 R HA 0.498 4.838 4.340 -0.000 0.000 0.278 13 R C -0.830 175.439 176.300 -0.051 0.000 0.976 13 R CA -1.075 54.987 56.100 -0.062 0.000 0.963 13 R CB 0.789 31.061 30.300 -0.048 0.000 1.150 13 R HN 0.169 nan 8.270 nan 0.000 0.478 14 V N 1.618 121.511 119.914 -0.036 0.000 2.572 14 V HA 0.047 4.167 4.120 -0.000 0.000 0.291 14 V C 1.066 177.143 176.094 -0.027 0.000 1.039 14 V CA 0.762 63.045 62.300 -0.028 0.000 1.055 14 V CB 1.321 33.133 31.823 -0.018 0.000 0.969 14 V HN 0.893 nan 8.190 nan 0.000 0.482 15 T N 4.950 119.488 114.554 -0.027 0.000 2.969 15 T HA 0.284 4.634 4.350 -0.000 0.000 0.250 15 T C 0.591 175.277 174.700 -0.023 0.000 1.021 15 T CA 0.207 62.291 62.100 -0.026 0.000 1.003 15 T CB 0.003 68.853 68.868 -0.029 0.000 1.040 15 T HN 0.678 nan 8.240 nan 0.000 0.492 19 V N 3.207 123.062 119.914 -0.098 0.000 2.378 19 V HA 0.563 4.683 4.120 -0.000 0.000 0.288 19 V C -0.579 175.410 176.094 -0.175 0.000 1.016 19 V CA -0.337 61.895 62.300 -0.113 0.000 0.840 19 V CB 1.174 32.948 31.823 -0.081 0.000 0.994 19 V HN 0.587 nan 8.190 nan 0.000 0.431 20 I N 7.637 128.080 120.570 -0.211 0.000 2.448 20 I HA 0.372 4.542 4.170 -0.000 0.000 0.281 20 I C -2.463 173.484 176.117 -0.284 0.000 1.027 20 I CA -1.933 59.181 61.300 -0.309 0.000 1.111 20 I CB 2.663 40.464 38.000 -0.332 0.000 1.236 20 I HN 0.399 nan 8.210 nan 0.000 0.452 21 P HA 0.199 nan 4.420 nan 0.000 0.275 21 P C -0.708 176.355 177.300 -0.396 0.000 1.227 21 P CA -0.061 62.685 63.100 -0.591 0.000 0.781 21 P CB 1.606 32.502 31.700 -1.341 0.000 0.906 22 V N -0.723 119.028 119.914 -0.272 0.000 3.078 22 V HA 0.976 5.096 4.120 -0.000 0.000 0.311 22 V C -0.799 175.346 176.094 0.084 0.000 1.138 22 V CA -1.398 60.842 62.300 -0.100 0.000 1.007 22 V CB 1.625 33.252 31.823 -0.326 0.000 1.045 22 V HN 0.742 nan 8.190 nan 0.000 0.432 23 A N 0.769 123.653 122.820 0.107 0.000 2.469 23 A HA 1.080 5.400 4.320 -0.000 0.000 0.299 23 A C -0.088 177.541 177.584 0.074 0.000 1.098 23 A CA -0.209 51.850 52.037 0.037 0.000 0.737 23 A CB 1.818 20.798 19.000 -0.033 0.000 1.312 23 A HN 2.206 nan 8.150 nan 0.000 0.414 24 G N 0.045 108.647 108.800 -0.329 0.000 2.690 24 G HA2 0.593 4.553 3.960 -0.000 0.000 0.291 24 G HA3 0.593 4.553 3.960 -0.000 0.000 0.291 24 G C -1.036 173.880 174.900 0.026 0.000 1.403 24 G CA -0.883 44.122 45.100 -0.158 0.000 0.864 24 G HN 0.759 nan 8.290 nan 0.000 0.480 25 R N -0.016 120.593 120.500 0.181 0.000 2.531 25 R HA 0.534 4.874 4.340 -0.000 0.000 0.273 25 R C -1.139 175.261 176.300 0.167 0.000 1.070 25 R CA -0.461 55.700 56.100 0.102 0.000 1.112 25 R CB 1.278 31.583 30.300 0.009 0.000 1.049 25 R HN 0.532 nan 8.270 nan 0.000 0.508 26 D N -0.738 119.696 120.400 0.058 0.000 2.570 26 D HA 0.295 4.935 4.640 -0.000 0.000 0.244 26 D C -0.844 175.468 176.300 0.019 0.000 1.178 26 D CA -0.403 53.630 54.000 0.055 0.000 0.881 26 D CB 1.981 42.845 40.800 0.107 0.000 1.453 26 D HN 0.318 nan 8.370 nan 0.000 0.447 30 L N 2.991 124.148 121.223 -0.109 0.000 2.334 30 L HA 0.567 4.907 4.340 -0.000 0.000 0.277 30 L C -0.068 176.891 176.870 0.147 0.000 1.075 30 L CA -0.250 54.607 54.840 0.029 0.000 0.804 30 L CB 1.536 43.681 42.059 0.143 0.000 1.174 30 L HN 0.824 nan 8.230 nan 0.000 0.438 31 N N 0.695 119.459 118.700 0.106 0.000 3.344 31 N HA 0.253 4.992 4.740 -0.000 0.000 0.296 31 N C 0.215 175.814 175.510 0.149 0.000 1.571 31 N CA -0.979 52.169 53.050 0.164 0.000 0.844 31 N CB 0.750 39.376 38.487 0.230 0.000 1.718 31 N HN 0.395 nan 8.380 nan 0.000 0.589 32 L N -0.418 120.919 121.223 0.190 0.000 2.127 32 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 32 L C 0.739 177.879 176.870 0.450 0.000 1.089 32 L CA 1.381 56.383 54.840 0.271 0.000 0.757 32 L CB -0.340 41.866 42.059 0.245 0.000 0.899 32 L HN 0.752 nan 8.230 nan 0.000 0.434 33 C N -0.321 119.174 119.300 0.325 0.000 2.626 33 C HA 0.416 4.876 4.460 -0.000 0.000 0.266 33 C C 1.396 176.499 174.990 0.189 0.000 1.317 33 C CA 0.179 59.394 59.018 0.328 0.000 1.716 33 C CB -1.075 26.700 27.740 0.060 0.000 1.819 33 C HN 0.847 nan 8.230 nan 0.000 0.578 34 G N 0.261 108.973 108.800 -0.147 0.000 2.246 34 G HA2 0.381 4.341 3.960 -0.000 0.000 0.196 34 G HA3 0.381 4.341 3.960 -0.000 0.000 0.196 34 G C -0.983 173.721 174.900 -0.327 0.000 1.180 34 G CA 0.211 44.913 45.100 -0.663 0.000 1.291 34 G HN 1.000 nan 8.290 nan 0.000 0.508 35 A N -0.511 122.187 122.820 -0.203 0.000 2.486 35 A HA 0.789 5.109 4.320 -0.000 0.000 0.300 35 A C -0.446 177.182 177.584 0.074 0.000 1.048 35 A CA -0.329 51.660 52.037 -0.080 0.000 0.696 35 A CB 0.699 19.623 19.000 -0.126 0.000 1.278 35 A HN 0.916 nan 8.150 nan 0.000 0.405 36 H N 1.090 120.093 119.070 -0.111 0.000 2.928 36 H HA 0.282 4.838 4.556 -0.000 0.000 0.338 36 H C 1.154 176.501 175.328 0.032 0.000 1.047 36 H CA 0.320 56.321 56.048 -0.078 0.000 1.435 36 H CB 0.976 30.631 29.762 -0.180 0.000 1.428 36 H HN 0.894 nan 8.280 nan 0.000 0.590 37 A N 5.332 128.208 122.820 0.094 0.000 2.429 37 A HA 0.025 4.345 4.320 -0.000 0.000 0.242 37 A C -1.140 176.387 177.584 -0.095 0.000 1.088 37 A CA -1.086 50.951 52.037 0.000 0.000 0.784 37 A CB -0.056 18.931 19.000 -0.021 0.000 1.038 37 A HN 0.614 nan 8.150 nan 0.000 0.501 38 P HA -0.020 nan 4.420 nan 0.000 0.230 38 P C -0.574 176.329 177.300 -0.663 0.000 1.158 38 P CA 1.321 63.920 63.100 -0.835 0.000 0.769 38 P CB -0.067 30.793 31.700 -1.400 0.000 0.807 39 Y N -0.208 120.030 120.300 -0.104 0.000 2.512 39 Y HA 0.487 5.037 4.550 -0.000 0.000 0.348 39 Y C 0.347 176.273 175.900 0.043 0.000 0.990 39 Y CA -1.552 56.521 58.100 -0.046 0.000 1.033 39 Y CB 1.461 39.850 38.460 -0.117 0.000 1.259 39 Y HN -0.226 nan 8.280 nan 0.000 0.461 40 F N -0.737 119.277 119.950 0.105 0.000 2.598 40 F HA 0.950 5.477 4.527 -0.000 0.000 0.327 40 F C -0.555 175.322 175.800 0.129 0.000 1.057 40 F CA -1.061 56.962 58.000 0.037 0.000 0.957 40 F CB 1.485 40.446 39.000 -0.065 0.000 1.278 40 F HN 0.410 nan 8.300 nan 0.000 0.484 41 T N -0.096 114.537 114.554 0.132 0.000 2.916 41 T HA 0.837 5.187 4.350 -0.000 0.000 0.292 41 T C -0.813 174.041 174.700 0.256 0.000 1.055 41 T CA -1.019 61.167 62.100 0.143 0.000 1.009 41 T CB 2.189 71.234 68.868 0.294 0.000 1.118 41 T HN 0.821 nan 8.240 nan 0.000 0.497 42 R N 1.287 121.928 120.500 0.235 0.000 2.799 42 R HA 0.526 4.866 4.340 -0.000 0.000 0.270 42 R C -1.184 175.135 176.300 0.032 0.000 1.010 42 R CA -0.897 55.331 56.100 0.212 0.000 0.916 42 R CB 1.575 32.124 30.300 0.416 0.000 1.228 42 R HN 0.701 nan 8.270 nan 0.000 0.469 43 N N 1.171 119.868 118.700 -0.005 0.000 2.392 43 N HA 0.352 5.092 4.740 -0.000 0.000 0.283 43 N C -0.899 174.571 175.510 -0.066 0.000 1.003 43 N CA -0.650 52.347 53.050 -0.088 0.000 0.892 43 N CB 1.756 40.185 38.487 -0.097 0.000 1.193 43 N HN 0.167 nan 8.380 nan 0.000 0.487 44 L N 2.086 123.243 121.223 -0.110 0.000 2.309 44 L HA 0.447 4.787 4.340 -0.000 0.000 0.282 44 L C -0.217 176.596 176.870 -0.094 0.000 1.036 44 L CA -0.710 54.073 54.840 -0.095 0.000 0.806 44 L CB 1.706 43.687 42.059 -0.130 0.000 1.220 44 L HN 0.196 nan 8.230 nan 0.000 0.429 45 V N 5.182 125.055 119.914 -0.069 0.000 2.417 45 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 45 V C -0.034 176.024 176.094 -0.061 0.000 1.024 45 V CA -0.500 61.762 62.300 -0.064 0.000 0.861 45 V CB 1.674 33.468 31.823 -0.047 0.000 0.985 45 V HN 0.486 nan 8.190 nan 0.000 0.436 46 I N 6.073 126.605 120.570 -0.064 0.000 2.389 46 I HA 0.479 4.649 4.170 -0.000 0.000 0.288 46 I C -0.769 175.321 176.117 -0.044 0.000 0.999 46 I CA -0.398 60.869 61.300 -0.055 0.000 1.129 46 I CB 1.658 39.620 38.000 -0.063 0.000 1.288 46 I HN 0.319 nan 8.210 nan 0.000 0.444 47 L N 5.639 126.842 121.223 -0.034 0.000 2.333 47 L HA 0.519 4.859 4.340 -0.000 0.000 0.280 47 L C -0.845 176.016 176.870 -0.016 0.000 1.004 47 L CA -0.769 54.056 54.840 -0.025 0.000 0.820 47 L CB 1.776 43.822 42.059 -0.023 0.000 1.247 47 L HN 0.488 nan 8.230 nan 0.000 0.416 48 D N 1.832 122.224 120.400 -0.015 0.000 2.181 48 D HA 0.390 5.030 4.640 -0.000 0.000 0.248 48 D C -0.857 175.436 176.300 -0.012 0.000 1.020 48 D CA -0.238 53.759 54.000 -0.006 0.000 0.891 48 D CB 2.564 43.357 40.800 -0.011 0.000 1.187 48 D HN 0.515 nan 8.370 nan 0.000 0.443 49 D N -2.296 118.098 120.400 -0.010 0.000 2.450 49 D HA 0.142 4.782 4.640 -0.000 0.000 0.238 49 D C 0.656 176.919 176.300 -0.062 0.000 1.020 49 D CA -0.735 53.242 54.000 -0.037 0.000 1.010 49 D CB 0.826 41.600 40.800 -0.043 0.000 1.342 49 D HN 0.107 nan 8.370 nan 0.000 0.530 50 S N -0.951 114.703 115.700 -0.078 0.000 2.603 50 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 50 S C 1.325 175.861 174.600 -0.107 0.000 0.972 50 S CA 0.622 58.776 58.200 -0.078 0.000 0.935 50 S CB -0.839 62.320 63.200 -0.069 0.000 0.769 50 S HN 0.544 nan 8.310 nan 0.000 0.536 51 S N -0.112 115.488 115.700 -0.167 0.000 2.556 51 S HA 0.507 4.977 4.470 -0.000 0.000 0.216 51 S C 1.449 175.870 174.600 -0.298 0.000 0.970 51 S CA 0.259 58.309 58.200 -0.250 0.000 0.912 51 S CB -0.314 62.676 63.200 -0.350 0.000 0.790 51 S HN 1.355 nan 8.310 nan 0.000 0.504 52 G N 0.998 109.698 108.800 -0.167 0.000 2.157 52 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.248 52 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.248 52 G C -0.153 174.788 174.900 0.068 0.000 0.979 52 G CA 0.048 45.113 45.100 -0.058 0.000 0.650 52 G HN 0.626 nan 8.290 nan 0.000 0.529 53 H N 0.255 119.319 119.070 -0.009 0.000 2.495 53 H HA 0.730 5.286 4.556 -0.000 0.000 0.350 53 H C 0.234 175.550 175.328 -0.020 0.000 1.202 53 H CA 0.267 56.309 56.048 -0.011 0.000 1.322 53 H CB 1.255 31.013 29.762 -0.005 0.000 1.544 53 H HN 0.115 nan 8.280 nan 0.000 0.565 54 T N 0.903 115.519 114.554 0.104 0.000 2.848 54 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 54 T C 0.270 174.968 174.700 -0.003 0.000 0.995 54 T CA -0.815 61.304 62.100 0.031 0.000 0.970 54 T CB 1.687 70.561 68.868 0.010 0.000 0.976 54 T HN 0.751 nan 8.240 nan 0.000 0.441 55 G N 0.590 109.381 108.800 -0.015 0.000 2.481 55 G HA2 0.740 4.700 3.960 -0.000 0.000 0.315 55 G HA3 0.740 4.700 3.960 -0.000 0.000 0.315 55 G C -1.595 173.279 174.900 -0.043 0.000 1.231 55 G CA -0.680 44.397 45.100 -0.038 0.000 0.968 55 G HN 0.715 nan 8.290 nan 0.000 0.482 56 V N 0.022 119.905 119.914 -0.052 0.000 2.971 56 V HA 0.948 5.068 4.120 -0.000 0.000 0.309 56 V C -0.028 176.036 176.094 -0.050 0.000 1.130 56 V CA 0.146 62.417 62.300 -0.049 0.000 0.964 56 V CB 2.118 33.914 31.823 -0.044 0.000 1.029 56 V HN 1.347 nan 8.190 nan 0.000 0.427 57 G N 3.304 112.078 108.800 -0.043 0.000 2.563 57 G HA2 0.708 4.668 3.960 -0.000 0.000 0.302 57 G HA3 0.708 4.668 3.960 -0.000 0.000 0.302 57 G C -1.615 173.278 174.900 -0.011 0.000 1.301 57 G CA -0.445 44.635 45.100 -0.033 0.000 0.965 57 G HN 0.879 nan 8.290 nan 0.000 0.480 58 E N -0.324 119.892 120.200 0.027 0.000 2.292 58 E HA 0.623 4.973 4.350 -0.000 0.000 0.272 58 E C -0.921 175.749 176.600 0.117 0.000 0.881 58 E CA -0.759 55.681 56.400 0.067 0.000 0.754 58 E CB 2.476 32.245 29.700 0.115 0.000 1.201 58 E HN 0.636 nan 8.360 nan 0.000 0.425 59 V N -0.073 119.881 119.914 0.066 0.000 3.202 59 V HA 0.649 4.769 4.120 -0.000 0.000 0.306 59 V C -2.810 173.276 176.094 -0.014 0.000 1.283 59 V CA -2.600 59.718 62.300 0.030 0.000 1.065 59 V CB 1.166 32.992 31.823 0.004 0.000 1.079 59 V HN 0.566 nan 8.190 nan 0.000 0.448 60 P HA 0.230 nan 4.420 nan 0.000 0.266 60 P C 0.308 177.628 177.300 0.033 0.000 1.186 60 P CA 1.106 64.213 63.100 0.012 0.000 0.767 60 P CB 0.237 31.936 31.700 -0.002 0.000 0.820 61 G N 0.948 109.801 108.800 0.089 0.000 2.580 61 G HA2 0.564 4.524 3.960 -0.000 0.000 0.278 61 G HA3 0.564 4.524 3.960 -0.000 0.000 0.278 61 G C -0.122 174.820 174.900 0.070 0.000 1.212 61 G CA -0.083 45.066 45.100 0.083 0.000 0.939 61 G HN 0.805 nan 8.290 nan 0.000 0.513 62 G N -1.197 107.651 108.800 0.080 0.000 2.535 62 G HA2 0.050 4.010 3.960 -0.000 0.000 0.662 62 G HA3 0.050 4.010 3.960 -0.000 0.000 0.662 62 G C 0.234 175.127 174.900 -0.012 0.000 1.417 62 G CA -0.062 45.077 45.100 0.064 0.000 0.866 62 G HN 0.436 nan 8.290 nan 0.000 0.647 63 E N 0.604 120.793 120.200 -0.019 0.000 2.150 63 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 63 E C 2.570 179.011 176.600 -0.265 0.000 0.985 63 E CA 1.604 57.880 56.400 -0.207 0.000 0.814 63 E CB -0.277 29.379 29.700 -0.074 0.000 0.752 63 E HN 0.774 nan 8.360 nan 0.000 0.466 64 G N 1.476 110.244 108.800 -0.054 0.000 2.421 64 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 64 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 64 G C 1.756 176.646 174.900 -0.016 0.000 1.171 64 G CA 0.621 45.728 45.100 0.011 0.000 0.775 64 G HN 0.191 nan 8.290 nan 0.000 0.543 65 I N 0.145 120.689 120.570 -0.042 0.000 2.226 65 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 65 I C 2.843 178.915 176.117 -0.075 0.000 1.100 65 I CA 1.135 62.407 61.300 -0.047 0.000 1.374 65 I CB -0.292 37.678 38.000 -0.051 0.000 1.057 65 I HN 0.133 nan 8.210 nan 0.000 0.413 66 R N 0.433 120.844 120.500 -0.149 0.000 2.096 66 R HA -0.226 4.114 4.340 -0.000 0.000 0.240 66 R C 2.455 178.689 176.300 -0.110 0.000 1.139 66 R CA 1.866 57.851 56.100 -0.192 0.000 0.952 66 R CB -0.315 29.789 30.300 -0.326 0.000 0.854 66 R HN 0.412 nan 8.270 nan 0.000 0.436 67 H N -0.197 118.870 119.070 -0.004 0.000 2.389 67 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 67 H C 1.993 177.316 175.328 -0.007 0.000 1.081 67 H CA 1.275 57.322 56.048 -0.002 0.000 1.345 67 H CB -0.478 29.288 29.762 0.008 0.000 1.393 67 H HN 0.403 nan 8.280 nan 0.000 0.520 68 A N 1.199 124.077 122.820 0.098 0.000 1.908 68 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 68 A C 2.687 180.287 177.584 0.026 0.000 1.181 68 A CA 1.213 53.279 52.037 0.048 0.000 0.627 68 A CB -0.929 18.086 19.000 0.025 0.000 0.818 68 A HN 0.288 nan 8.150 nan 0.000 0.445 69 L N -0.838 120.390 121.223 0.009 0.000 2.017 69 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 69 L C 2.655 179.526 176.870 0.002 0.000 1.073 69 L CA 1.774 56.610 54.840 -0.007 0.000 0.745 69 L CB -0.582 41.459 42.059 -0.030 0.000 0.894 69 L HN 0.481 nan 8.230 nan 0.000 0.432 70 E N -0.383 119.830 120.200 0.021 0.000 2.085 70 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 70 E C 1.074 177.685 176.600 0.019 0.000 0.994 70 E CA 0.709 57.124 56.400 0.026 0.000 0.801 70 E CB 0.026 29.765 29.700 0.066 0.000 0.743 70 E HN 0.399 nan 8.360 nan 0.000 0.453 74 D N 1.649 122.044 120.400 -0.009 0.000 2.264 74 D HA 0.097 4.737 4.640 -0.000 0.000 0.208 74 D C 1.840 178.134 176.300 -0.009 0.000 0.966 74 D CA 0.762 54.757 54.000 -0.009 0.000 0.864 74 D CB -0.017 40.778 40.800 -0.009 0.000 0.933 74 D HN 0.386 nan 8.370 nan 0.000 0.499 75 L N -0.178 121.040 121.223 -0.008 0.000 2.341 75 L HA -0.030 4.310 4.340 -0.000 0.000 0.214 75 L C 2.044 178.909 176.870 -0.007 0.000 1.115 75 L CA 0.268 55.103 54.840 -0.008 0.000 0.820 75 L CB 0.248 42.303 42.059 -0.007 0.000 0.944 75 L HN -0.064 nan 8.230 nan 0.000 0.452 76 V N -1.618 118.292 119.914 -0.007 0.000 2.690 76 V HA 0.046 4.166 4.120 -0.000 0.000 0.240 76 V C 1.066 177.155 176.094 -0.009 0.000 1.078 76 V CA 0.030 62.327 62.300 -0.005 0.000 1.102 76 V CB 0.576 32.396 31.823 -0.004 0.000 0.800 76 V HN -0.060 nan 8.190 nan 0.000 0.479 77 V N 1.920 121.827 119.914 -0.012 0.000 2.599 77 V HA 0.454 4.574 4.120 -0.000 0.000 0.300 77 V C 1.462 177.547 176.094 -0.016 0.000 1.034 77 V CA 1.414 63.705 62.300 -0.015 0.000 1.115 77 V CB -0.191 31.622 31.823 -0.016 0.000 0.934 77 V HN 0.748 nan 8.190 nan 0.000 0.485 78 G N 3.257 112.046 108.800 -0.018 0.000 2.213 78 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.236 78 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.236 78 G C 0.140 175.028 174.900 -0.020 0.000 0.991 78 G CA -0.283 44.805 45.100 -0.019 0.000 0.629 78 G HN 0.583 nan 8.290 nan 0.000 0.517 79 Q N 0.968 120.758 119.800 -0.016 0.000 2.243 79 Q HA 0.560 4.900 4.340 -0.000 0.000 0.252 79 Q C 0.510 176.500 176.000 -0.016 0.000 0.909 79 Q CA 0.077 55.872 55.803 -0.014 0.000 0.922 79 Q CB 1.603 30.336 28.738 -0.008 0.000 1.215 79 Q HN 0.384 nan 8.270 nan 0.000 0.427 80 S N 1.861 117.550 115.700 -0.019 0.000 2.552 80 S HA -0.004 4.466 4.470 -0.000 0.000 0.289 80 S C 1.488 176.088 174.600 -0.001 0.000 1.304 80 S CA -0.345 57.839 58.200 -0.025 0.000 1.063 80 S CB 0.105 63.291 63.200 -0.023 0.000 0.848 80 S HN 0.620 nan 8.310 nan 0.000 0.499 81 I N 3.060 123.620 120.570 -0.016 0.000 2.830 81 I HA 0.194 4.364 4.170 -0.000 0.000 0.263 81 I C 1.949 178.133 176.117 0.112 0.000 1.230 81 I CA 1.097 62.415 61.300 0.031 0.000 1.480 81 I CB -0.971 37.015 38.000 -0.022 0.000 1.095 81 I HN 0.680 nan 8.210 nan 0.000 0.455 82 G N 1.565 110.406 108.800 0.068 0.000 2.470 82 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.220 82 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.220 82 G C 1.568 176.542 174.900 0.124 0.000 1.121 82 G CA 0.075 45.248 45.100 0.121 0.000 0.766 82 G HN 0.429 nan 8.290 nan 0.000 0.553 83 R N 0.125 120.664 120.500 0.065 0.000 2.721 83 R HA 0.190 4.530 4.340 -0.000 0.000 0.296 83 R C 1.513 177.790 176.300 -0.039 0.000 1.174 83 R CA -0.332 55.758 56.100 -0.017 0.000 1.129 83 R CB -0.159 30.128 30.300 -0.022 0.000 1.316 83 R HN 0.671 nan 8.270 nan 0.000 0.571 84 Y N -0.395 119.894 120.300 -0.018 0.000 2.224 84 Y HA -0.174 4.376 4.550 -0.000 0.000 0.289 84 Y C 1.820 177.712 175.900 -0.015 0.000 1.146 84 Y CA 0.946 59.036 58.100 -0.018 0.000 1.182 84 Y CB -0.252 38.198 38.460 -0.017 0.000 0.983 84 Y HN -0.031 nan 8.280 nan 0.000 0.524 85 Q N 1.145 120.387 119.800 -0.929 0.000 2.050 85 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 85 Q C 2.677 178.530 176.000 -0.245 0.000 0.980 85 Q CA 1.557 57.008 55.803 -0.588 0.000 0.840 85 Q CB -0.694 27.667 28.738 -0.628 0.000 0.898 85 Q HN 0.686 nan 8.270 nan 0.000 0.424 86 A N 0.779 123.478 122.820 -0.202 0.000 1.933 86 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 86 A C 2.333 179.876 177.584 -0.069 0.000 1.175 86 A CA 1.937 53.908 52.037 -0.110 0.000 0.628 86 A CB -0.773 18.174 19.000 -0.089 0.000 0.814 86 A HN 0.363 nan 8.150 nan 0.000 0.444 87 T N 0.467 114.988 114.554 -0.055 0.000 2.737 87 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 87 T C 1.804 176.498 174.700 -0.011 0.000 1.038 87 T CA 1.438 63.527 62.100 -0.018 0.000 1.144 87 T CB -0.373 68.500 68.868 0.009 0.000 0.866 87 T HN 0.383 nan 8.240 nan 0.000 0.434 88 L N 1.199 122.418 121.223 -0.007 0.000 2.083 88 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 88 L C 2.531 179.395 176.870 -0.010 0.000 1.083 88 L CA 0.943 55.786 54.840 0.006 0.000 0.752 88 L CB -0.643 41.434 42.059 0.030 0.000 0.899 88 L HN 0.220 nan 8.230 nan 0.000 0.433 89 N N 0.412 119.092 118.700 -0.032 0.000 2.166 89 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 89 N C 1.898 177.395 175.510 -0.022 0.000 1.019 89 N CA 1.502 54.533 53.050 -0.031 0.000 0.856 89 N CB -0.296 38.162 38.487 -0.047 0.000 0.993 89 N HN 0.308 nan 8.380 nan 0.000 0.426 90 A N 0.730 123.536 122.820 -0.023 0.000 1.933 90 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 90 A C 2.506 180.084 177.584 -0.010 0.000 1.175 90 A CA 1.184 53.211 52.037 -0.017 0.000 0.628 90 A CB -0.705 18.284 19.000 -0.017 0.000 0.814 90 A HN 0.103 nan 8.150 nan 0.000 0.444 91 V N -0.067 119.843 119.914 -0.007 0.000 2.307 91 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 91 V C 2.646 178.739 176.094 -0.001 0.000 1.045 91 V CA 2.267 64.566 62.300 -0.002 0.000 1.024 91 V CB -0.767 31.057 31.823 0.002 0.000 0.651 91 V HN 0.676 nan 8.190 nan 0.000 0.449 92 R N 0.179 120.678 120.500 -0.001 0.000 2.081 92 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 92 R C 2.280 178.579 176.300 -0.002 0.000 1.131 92 R CA 1.676 57.777 56.100 0.000 0.000 0.960 92 R CB -0.443 29.858 30.300 0.001 0.000 0.856 92 R HN 0.488 nan 8.270 nan 0.000 0.436 93 A N 0.609 123.426 122.820 -0.005 0.000 1.902 93 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 93 A C 2.332 179.914 177.584 -0.003 0.000 1.181 93 A CA 1.668 53.701 52.037 -0.006 0.000 0.623 93 A CB -0.729 18.265 19.000 -0.009 0.000 0.818 93 A HN 0.545 nan 8.150 nan 0.000 0.443 94 A N -0.100 122.718 122.820 -0.003 0.000 1.873 94 A HA -0.017 4.302 4.320 -0.000 0.000 0.215 94 A C 2.088 179.673 177.584 0.002 0.000 1.186 94 A CA 1.440 53.476 52.037 -0.001 0.000 0.616 94 A CB -0.664 18.335 19.000 -0.002 0.000 0.823 94 A HN 0.472 nan 8.150 nan 0.000 0.442 95 L N 0.080 121.305 121.223 0.003 0.000 2.265 95 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 95 L C 1.028 177.902 176.870 0.006 0.000 1.117 95 L CA 0.300 55.143 54.840 0.005 0.000 0.782 95 L CB -0.461 41.601 42.059 0.005 0.000 0.914 95 L HN 0.229 nan 8.230 nan 0.000 0.441 129 L N 1.011 122.233 121.223 -0.001 0.000 2.191 129 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 129 L C 0.917 177.772 176.870 -0.024 0.000 1.103 129 L CA 1.749 56.583 54.840 -0.010 0.000 0.769 129 L CB 0.103 42.164 42.059 0.003 0.000 0.908 129 L HN 0.480 nan 8.230 nan 0.000 0.438 130 D N 0.259 120.642 120.400 -0.029 0.000 2.219 130 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 130 D C 1.711 177.964 176.300 -0.079 0.000 0.970 130 D CA 0.760 54.744 54.000 -0.028 0.000 0.851 130 D CB -0.104 40.698 40.800 0.003 0.000 0.943 130 D HN 0.500 nan 8.370 nan 0.000 0.488 131 N N 0.533 119.130 118.700 -0.170 0.000 2.104 131 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 131 N C 2.066 177.518 175.510 -0.096 0.000 1.024 131 N CA 0.532 53.457 53.050 -0.207 0.000 0.853 131 N CB -0.431 37.886 38.487 -0.284 0.000 1.008 131 N HN 0.117 nan 8.380 nan 0.000 0.424 132 V N 1.580 121.455 119.914 -0.066 0.000 2.307 132 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 132 V C 2.291 178.371 176.094 -0.023 0.000 1.045 132 V CA 1.129 63.406 62.300 -0.038 0.000 1.024 132 V CB -0.411 31.398 31.823 -0.023 0.000 0.651 132 V HN 0.180 nan 8.190 nan 0.000 0.449 133 I N 0.192 120.753 120.570 -0.015 0.000 2.226 133 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 133 I C 2.550 178.670 176.117 0.005 0.000 1.100 133 I CA 1.888 63.189 61.300 0.002 0.000 1.374 133 I CB -0.682 37.328 38.000 0.015 0.000 1.057 133 I HN 0.311 nan 8.210 nan 0.000 0.413 134 T N 0.762 115.314 114.554 -0.004 0.000 2.746 134 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 134 T C 2.088 176.776 174.700 -0.020 0.000 1.039 134 T CA 1.369 63.464 62.100 -0.008 0.000 1.142 134 T CB -0.373 68.483 68.868 -0.019 0.000 0.866 134 T HN 0.483 nan 8.240 nan 0.000 0.444 135 A N 1.216 124.025 122.820 -0.018 0.000 1.883 135 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 135 A C 2.284 179.854 177.584 -0.023 0.000 1.186 135 A CA 1.438 53.464 52.037 -0.019 0.000 0.624 135 A CB -0.792 18.195 19.000 -0.023 0.000 0.822 135 A HN 0.539 nan 8.150 nan 0.000 0.444 136 I N -0.938 119.623 120.570 -0.015 0.000 2.286 136 I HA -0.201 3.968 4.170 -0.000 0.000 0.245 136 I C 2.558 178.675 176.117 0.000 0.000 1.104 136 I CA 1.481 62.777 61.300 -0.008 0.000 1.397 136 I CB -0.318 37.684 38.000 0.002 0.000 1.072 136 I HN 0.524 nan 8.210 nan 0.000 0.417 137 E N 1.579 121.785 120.200 0.011 0.000 2.058 137 E HA -0.288 4.061 4.350 -0.000 0.000 0.194 137 E C 2.284 178.862 176.600 -0.037 0.000 0.997 137 E CA 1.605 58.018 56.400 0.022 0.000 0.801 137 E CB -0.037 29.687 29.700 0.039 0.000 0.746 137 E HN 0.474 nan 8.360 nan 0.000 0.450 138 A N 1.363 124.152 122.820 -0.053 0.000 1.883 138 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 138 A C 2.442 179.971 177.584 -0.091 0.000 1.186 138 A CA 2.283 54.268 52.037 -0.087 0.000 0.624 138 A CB -0.947 18.000 19.000 -0.087 0.000 0.822 138 A HN 0.444 nan 8.150 nan 0.000 0.444 139 A N -0.441 122.340 122.820 -0.065 0.000 1.902 139 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 139 A C 2.205 179.749 177.584 -0.067 0.000 1.181 139 A CA 1.558 53.558 52.037 -0.061 0.000 0.623 139 A CB -0.638 18.336 19.000 -0.044 0.000 0.818 139 A HN 0.480 nan 8.150 nan 0.000 0.443 140 L N -0.750 120.438 121.223 -0.059 0.000 2.046 140 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 140 L C 2.553 179.328 176.870 -0.160 0.000 1.077 140 L CA 1.055 55.855 54.840 -0.066 0.000 0.747 140 L CB -0.528 41.533 42.059 0.003 0.000 0.896 140 L HN 0.362 nan 8.230 nan 0.000 0.432 141 L N -0.480 120.610 121.223 -0.221 0.000 2.083 141 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 141 L C 2.317 179.060 176.870 -0.211 0.000 1.083 141 L CA 1.015 55.679 54.840 -0.293 0.000 0.752 141 L CB -0.554 41.338 42.059 -0.279 0.000 0.899 141 L HN 0.311 nan 8.230 nan 0.000 0.433 142 D N 0.449 120.747 120.400 -0.170 0.000 2.117 142 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 142 D C 2.273 178.510 176.300 -0.106 0.000 0.987 142 D CA 1.398 55.306 54.000 -0.153 0.000 0.829 142 D CB 0.020 40.746 40.800 -0.124 0.000 0.961 142 D HN 0.214 nan 8.370 nan 0.000 0.460 143 L N 0.074 121.254 121.223 -0.071 0.000 2.056 143 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 143 L C 2.734 179.617 176.870 0.021 0.000 1.078 143 L CA 0.478 55.315 54.840 -0.005 0.000 0.749 143 L CB -0.325 41.735 42.059 0.001 0.000 0.901 143 L HN 0.156 nan 8.230 nan 0.000 0.433 144 L N -0.299 120.897 121.223 -0.045 0.000 2.083 144 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 144 L C 2.436 179.304 176.870 -0.003 0.000 1.083 144 L CA 1.631 56.458 54.840 -0.023 0.000 0.752 144 L CB -0.691 41.270 42.059 -0.163 0.000 0.899 144 L HN 0.327 nan 8.230 nan 0.000 0.433 145 G N -1.063 107.693 108.800 -0.073 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 1.384 176.259 174.900 -0.041 0.000 1.158 145 G CA 0.461 45.515 45.100 -0.076 0.000 0.771 145 G HN 0.441 nan 8.290 nan 0.000 0.545 146 Q N -0.838 118.940 119.800 -0.037 0.000 2.084 146 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 146 Q C 2.286 178.344 176.000 0.097 0.000 0.978 146 Q CA 1.164 56.933 55.803 -0.056 0.000 0.844 146 Q CB -0.362 28.244 28.738 -0.220 0.000 0.898 146 Q HN 0.704 nan 8.270 nan 0.000 0.426 147 H N 0.459 119.586 119.070 0.095 0.000 2.387 147 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 147 H C 1.518 176.874 175.328 0.046 0.000 1.090 147 H CA 0.995 57.106 56.048 0.104 0.000 1.332 147 H CB 0.220 30.021 29.762 0.065 0.000 1.386 147 H HN 0.202 nan 8.280 nan 0.000 0.516 148 L N 0.269 121.456 121.223 -0.060 0.000 2.607 148 L HA 0.022 4.362 4.340 -0.000 0.000 0.228 148 L C 0.293 177.116 176.870 -0.079 0.000 1.123 148 L CA 0.262 55.030 54.840 -0.121 0.000 0.890 148 L CB 0.238 42.268 42.059 -0.049 0.000 1.103 148 L HN 0.213 nan 8.230 nan 0.000 0.468 149 D N 0.918 121.286 120.400 -0.053 0.000 2.723 149 D HA -0.147 4.493 4.640 -0.000 0.000 0.236 149 D C -0.490 175.790 176.300 -0.034 0.000 1.138 149 D CA 0.887 54.863 54.000 -0.041 0.000 0.676 149 D CB -0.666 40.110 40.800 -0.040 0.000 1.069 149 D HN 0.178 nan 8.370 nan 0.000 0.430 150 V N -3.710 116.184 119.914 -0.035 0.000 3.078 150 V HA 0.906 5.026 4.120 -0.000 0.000 0.311 150 V C -2.555 173.525 176.094 -0.024 0.000 1.138 150 V CA -1.782 60.504 62.300 -0.023 0.000 1.007 150 V CB 2.405 34.214 31.823 -0.023 0.000 1.045 150 V HN -0.033 nan 8.190 nan 0.000 0.432 151 P HA 0.224 nan 4.420 nan 0.000 0.274 151 P C 1.035 178.315 177.300 -0.032 0.000 1.237 151 P CA 0.015 63.148 63.100 0.056 0.000 0.793 151 P CB 1.538 33.365 31.700 0.211 0.000 0.977 152 V N 2.026 121.789 119.914 -0.251 0.000 2.380 152 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 152 V C 2.699 178.774 176.094 -0.032 0.000 1.063 152 V CA 2.842 64.990 62.300 -0.253 0.000 1.055 152 V CB -1.773 29.748 31.823 -0.504 0.000 0.657 152 V HN 0.696 nan 8.190 nan 0.000 0.455 153 A N -0.042 122.906 122.820 0.214 0.000 1.997 153 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 153 A C 2.304 179.908 177.584 0.034 0.000 1.172 153 A CA 2.171 54.290 52.037 0.136 0.000 0.645 153 A CB -0.627 18.454 19.000 0.136 0.000 0.813 153 A HN 0.650 nan 8.150 nan 0.000 0.454 154 A N -1.164 121.671 122.820 0.025 0.000 2.167 154 A HA 0.301 4.621 4.320 -0.000 0.000 0.214 154 A C 1.818 179.392 177.584 -0.016 0.000 1.151 154 A CA 0.901 52.937 52.037 -0.001 0.000 0.735 154 A CB -0.296 18.703 19.000 -0.002 0.000 0.802 154 A HN 0.470 nan 8.150 nan 0.000 0.467 155 L N -0.821 120.384 121.223 -0.030 0.000 2.590 155 L HA 0.280 4.620 4.340 -0.000 0.000 0.227 155 L C -0.030 176.828 176.870 -0.020 0.000 1.099 155 L CA -0.077 54.739 54.840 -0.040 0.000 0.872 155 L CB 0.025 42.023 42.059 -0.101 0.000 1.088 155 L HN 0.223 nan 8.230 nan 0.000 0.479 156 L N -0.470 120.740 121.223 -0.021 0.000 2.325 156 L HA 0.488 4.827 4.340 -0.000 0.000 0.279 156 L C 1.368 178.224 176.870 -0.023 0.000 1.054 156 L CA -0.031 54.801 54.840 -0.014 0.000 0.804 156 L CB 1.175 43.220 42.059 -0.023 0.000 1.200 156 L HN 0.208 nan 8.230 nan 0.000 0.436 157 G N 2.761 111.551 108.800 -0.016 0.000 2.665 157 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.326 157 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.326 157 G C 0.452 175.333 174.900 -0.032 0.000 1.231 157 G CA 0.762 45.841 45.100 -0.034 0.000 0.992 157 G HN 0.906 nan 8.290 nan 0.000 0.549 158 E N 1.304 121.476 120.200 -0.047 0.000 2.585 158 E HA 0.474 4.824 4.350 -0.000 0.000 0.206 158 E C 0.905 177.483 176.600 -0.036 0.000 1.007 158 E CA 0.412 56.789 56.400 -0.037 0.000 1.028 158 E CB 0.082 29.758 29.700 -0.041 0.000 1.087 158 E HN 2.230 nan 8.360 nan 0.000 0.455 159 G N 1.551 110.329 108.800 -0.036 0.000 2.685 159 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.387 159 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.387 159 G C -0.887 173.991 174.900 -0.037 0.000 1.324 159 G CA -0.454 44.628 45.100 -0.029 0.000 0.878 159 G HN 0.364 nan 8.290 nan 0.000 0.527 160 Q N -0.167 119.617 119.800 -0.026 0.000 2.313 160 Q HA 0.386 4.726 4.340 -0.000 0.000 0.266 160 Q C 0.975 176.951 176.000 -0.040 0.000 0.989 160 Q CA 0.061 55.846 55.803 -0.030 0.000 0.890 160 Q CB 0.475 29.202 28.738 -0.017 0.000 1.200 160 Q HN 0.515 nan 8.270 nan 0.000 0.396 161 Q N 2.763 122.532 119.800 -0.052 0.000 2.353 161 Q HA 0.144 4.484 4.340 -0.000 0.000 0.240 161 Q C -0.167 175.809 176.000 -0.040 0.000 0.868 161 Q CA 0.648 56.420 55.803 -0.051 0.000 0.944 161 Q CB 0.944 29.638 28.738 -0.073 0.000 1.104 161 Q HN 0.683 nan 8.270 nan 0.000 0.531 162 R N -1.001 119.475 120.500 -0.041 0.000 2.764 162 R HA 0.431 4.771 4.340 -0.000 0.000 0.270 162 R C -0.753 175.525 176.300 -0.037 0.000 1.014 162 R CA -0.618 55.463 56.100 -0.032 0.000 0.904 162 R CB 0.610 30.895 30.300 -0.026 0.000 1.236 162 R HN -0.357 nan 8.270 nan 0.000 0.466 163 D N -0.051 120.330 120.400 -0.031 0.000 2.354 163 D HA 0.261 4.901 4.640 -0.000 0.000 0.209 163 D C -0.184 176.092 176.300 -0.041 0.000 1.015 163 D CA 0.856 54.835 54.000 -0.035 0.000 0.867 163 D CB 0.896 41.681 40.800 -0.025 0.000 0.933 163 D HN 0.598 nan 8.370 nan 0.000 0.520 164 A N -0.188 122.611 122.820 -0.034 0.000 2.574 164 A HA 0.561 4.881 4.320 -0.000 0.000 0.297 164 A C -1.331 176.242 177.584 -0.018 0.000 1.062 164 A CA -0.566 51.453 52.037 -0.031 0.000 0.686 164 A CB 1.626 20.612 19.000 -0.023 0.000 1.285 164 A HN -0.125 nan 8.150 nan 0.000 0.403 165 V N 3.906 123.814 119.914 -0.010 0.000 2.357 165 V HA 0.505 4.625 4.120 -0.000 0.000 0.284 165 V C -1.972 174.136 176.094 0.023 0.000 1.018 165 V CA -1.325 60.984 62.300 0.016 0.000 0.841 165 V CB 1.435 33.277 31.823 0.031 0.000 0.991 165 V HN 0.865 nan 8.190 nan 0.000 0.437 169 A N 0.945 122.860 122.820 -1.508 0.000 2.310 169 A HA 0.574 4.894 4.320 -0.000 0.000 0.300 169 A C -1.158 176.139 177.584 -0.478 0.000 1.269 169 A CA -0.128 51.064 52.037 -1.409 0.000 0.909 169 A CB -0.244 18.029 19.000 -1.212 0.000 1.144 169 A HN 0.739 nan 8.150 nan 0.000 0.540 170 Y N 4.568 124.645 120.300 -0.371 0.000 2.535 170 Y HA 0.430 4.980 4.550 -0.000 0.000 0.349 170 Y C -0.252 175.775 175.900 0.212 0.000 0.992 170 Y CA -1.083 56.955 58.100 -0.103 0.000 1.248 170 Y CB 0.072 38.495 38.460 -0.062 0.000 1.124 170 Y HN 0.542 nan 8.280 nan 0.000 0.520 171 L N 5.555 126.988 121.223 0.349 0.000 2.379 171 L HA 0.480 4.820 4.340 -0.000 0.000 0.269 171 L C -0.914 176.053 176.870 0.162 0.000 1.084 171 L CA -0.606 54.463 54.840 0.381 0.000 0.802 171 L CB 1.039 43.191 42.059 0.155 0.000 1.175 171 L HN 0.364 nan 8.230 nan 0.000 0.448 172 F N -0.563 119.480 119.950 0.154 0.000 2.601 172 F HA 0.419 4.946 4.527 -0.000 0.000 0.309 172 F C -0.306 175.405 175.800 -0.148 0.000 1.089 172 F CA -0.672 57.263 58.000 -0.108 0.000 0.940 172 F CB 1.435 40.203 39.000 -0.387 0.000 1.273 172 F HN 0.136 nan 8.300 nan 0.000 0.450 173 Y N 2.800 123.192 120.300 0.154 0.000 2.480 173 Y HA 0.452 5.001 4.550 -0.000 0.000 0.338 173 Y C 0.295 176.217 175.900 0.038 0.000 1.220 173 Y CA 0.009 58.167 58.100 0.096 0.000 1.430 173 Y CB 0.359 38.868 38.460 0.082 0.000 1.311 173 Y HN 0.208 nan 8.280 nan 0.000 0.575 174 I N 1.850 122.510 120.570 0.151 0.000 2.533 174 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 174 I C 0.500 176.604 176.117 -0.022 0.000 1.056 174 I CA -0.891 60.395 61.300 -0.023 0.000 1.057 174 I CB 1.917 39.878 38.000 -0.064 0.000 1.240 174 I HN 0.735 nan 8.210 nan 0.000 0.423 175 G N 2.550 111.297 108.800 -0.088 0.000 2.599 175 G HA2 0.135 4.095 3.960 -0.000 0.000 0.264 175 G HA3 0.135 4.095 3.960 -0.000 0.000 0.264 175 G C -0.677 174.134 174.900 -0.148 0.000 1.200 175 G CA -0.171 44.884 45.100 -0.076 0.000 0.896 175 G HN 0.633 nan 8.290 nan 0.000 0.536 176 D N -0.313 120.023 120.400 -0.107 0.000 2.339 176 D HA 0.064 4.704 4.640 -0.000 0.000 0.241 176 D C 1.882 178.072 176.300 -0.183 0.000 1.183 176 D CA -0.580 53.348 54.000 -0.121 0.000 0.859 176 D CB 0.710 41.475 40.800 -0.060 0.000 1.067 176 D HN 0.480 nan 8.370 nan 0.000 0.484 177 R N 2.519 122.857 120.500 -0.270 0.000 2.152 177 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 177 R C 1.719 177.942 176.300 -0.128 0.000 1.117 177 R CA 1.009 56.921 56.100 -0.314 0.000 0.981 177 R CB -0.466 29.633 30.300 -0.335 0.000 0.870 177 R HN 0.359 nan 8.270 nan 0.000 0.451 178 G N 1.165 109.911 108.800 -0.090 0.000 2.559 178 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 178 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 178 G C 1.280 176.164 174.900 -0.027 0.000 1.126 178 G CA -0.059 45.014 45.100 -0.045 0.000 0.778 178 G HN 0.300 nan 8.290 nan 0.000 0.543 179 R N 0.009 120.488 120.500 -0.034 0.000 2.359 179 R HA 0.154 4.494 4.340 -0.000 0.000 0.231 179 R C 0.693 177.009 176.300 0.027 0.000 0.913 179 R CA 0.532 56.642 56.100 0.017 0.000 1.075 179 R CB 0.303 30.626 30.300 0.038 0.000 1.087 179 R HN 0.404 nan 8.270 nan 0.000 0.515 180 T N -2.345 112.146 114.554 -0.105 0.000 2.926 180 T HA 0.193 4.543 4.350 -0.000 0.000 0.289 180 T C 0.030 174.607 174.700 -0.204 0.000 1.054 180 T CA -0.954 60.917 62.100 -0.381 0.000 1.015 180 T CB 1.993 70.463 68.868 -0.663 0.000 1.167 180 T HN 0.032 nan 8.240 nan 0.000 0.526 181 D N 0.386 120.648 120.400 -0.231 0.000 2.463 181 D HA 0.240 4.880 4.640 -0.000 0.000 0.224 181 D C 0.228 176.464 176.300 -0.108 0.000 1.174 181 D CA -0.426 53.535 54.000 -0.065 0.000 0.829 181 D CB -0.440 40.395 40.800 0.059 0.000 0.993 181 D HN 0.469 nan 8.370 nan 0.000 0.497 182 L N 0.828 121.921 121.223 -0.215 0.000 2.399 182 L HA 0.355 4.695 4.340 -0.000 0.000 0.266 182 L C -1.617 175.117 176.870 -0.226 0.000 1.114 182 L CA -2.003 52.691 54.840 -0.242 0.000 0.804 182 L CB 1.122 42.945 42.059 -0.393 0.000 1.146 182 L HN -0.151 nan 8.230 nan 0.000 0.451 183 P HA 0.044 nan 4.420 nan 0.000 0.228 183 P C -0.892 176.194 177.300 -0.356 0.000 1.748 183 P CA -0.174 62.796 63.100 -0.216 0.000 0.909 183 P CB -0.514 31.128 31.700 -0.096 0.000 1.882 184 Y N 1.513 121.678 120.300 -0.224 0.000 2.511 184 Y HA -0.001 4.549 4.550 -0.000 0.000 0.332 184 Y C 2.003 177.798 175.900 -0.174 0.000 1.177 184 Y CA -0.303 57.656 58.100 -0.234 0.000 1.422 184 Y CB 0.427 38.768 38.460 -0.198 0.000 1.271 184 Y HN 0.212 nan 8.280 nan 0.000 0.550 185 R N 1.104 121.588 120.500 -0.026 0.000 2.861 185 R HA 0.001 4.340 4.340 -0.000 0.000 0.268 185 R C -0.402 175.889 176.300 -0.015 0.000 1.027 185 R CA 0.479 56.561 56.100 -0.030 0.000 1.163 185 R CB 0.363 30.633 30.300 -0.050 0.000 1.060 185 R HN 0.818 nan 8.270 nan 0.000 0.483 186 D N -1.034 119.353 120.400 -0.021 0.000 2.469 186 D HA -0.016 4.624 4.640 -0.000 0.000 0.240 186 D C -0.405 175.878 176.300 -0.027 0.000 1.087 186 D CA -0.098 53.886 54.000 -0.026 0.000 0.876 186 D CB -0.081 40.708 40.800 -0.017 0.000 1.160 186 D HN 0.772 nan 8.370 nan 0.000 0.497 187 E N -0.044 120.146 120.200 -0.017 0.000 2.450 187 E HA -0.315 4.035 4.350 -0.000 0.000 0.244 187 E C 1.075 177.684 176.600 0.014 0.000 1.226 187 E CA 0.272 56.674 56.400 0.004 0.000 0.720 187 E CB -1.248 28.450 29.700 -0.002 0.000 1.254 187 E HN 0.550 nan 8.360 nan 0.000 0.399 188 A N 0.411 123.234 122.820 0.004 0.000 2.070 188 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 188 A C 1.816 179.407 177.584 0.011 0.000 1.159 188 A CA 1.105 53.144 52.037 0.003 0.000 0.656 188 A CB 0.158 19.157 19.000 -0.002 0.000 0.800 188 A HN 0.208 nan 8.150 nan 0.000 0.453 189 Q N -0.481 119.330 119.800 0.019 0.000 2.188 189 Q HA 0.418 4.758 4.340 -0.000 0.000 0.212 189 Q C 0.367 176.386 176.000 0.032 0.000 0.846 189 Q CA 0.367 56.183 55.803 0.020 0.000 0.989 189 Q CB -0.465 28.284 28.738 0.018 0.000 1.114 189 Q HN 0.544 nan 8.270 nan 0.000 0.488 190 A N 1.292 124.143 122.820 0.051 0.000 2.565 190 A HA 0.017 4.337 4.320 -0.000 0.000 0.237 190 A C 0.765 178.364 177.584 0.025 0.000 1.053 190 A CA 0.114 52.198 52.037 0.079 0.000 0.755 190 A CB 0.216 19.316 19.000 0.168 0.000 0.980 190 A HN 0.284 nan 8.150 nan 0.000 0.506 191 R N 0.891 121.394 120.500 0.006 0.000 2.423 191 R HA 0.094 4.434 4.340 -0.000 0.000 0.248 191 R C -0.549 175.693 176.300 -0.098 0.000 1.019 191 R CA 0.346 56.427 56.100 -0.032 0.000 1.119 191 R CB -0.019 30.269 30.300 -0.019 0.000 1.176 191 R HN 0.604 nan 8.270 nan 0.000 0.526 192 T N 0.848 115.310 114.554 -0.153 0.000 2.949 192 T HA 0.194 4.544 4.350 -0.000 0.000 0.300 192 T C -2.105 172.488 174.700 -0.178 0.000 0.988 192 T CA -1.549 60.371 62.100 -0.300 0.000 0.993 192 T CB 2.311 70.693 68.868 -0.809 0.000 0.984 192 T HN -0.151 nan 8.240 nan 0.000 0.442 193 P HA -0.095 nan 4.420 nan 0.000 0.215 193 P C 1.577 178.934 177.300 0.094 0.000 1.153 193 P CA 0.794 63.900 63.100 0.010 0.000 0.853 193 P CB 0.120 31.838 31.700 0.030 0.000 0.788 194 W N -0.073 121.177 121.300 -0.083 0.000 2.321 194 W HA -0.240 4.419 4.660 -0.000 0.000 0.306 194 W C 1.301 177.951 176.519 0.217 0.000 1.217 194 W CA 1.044 58.410 57.345 0.035 0.000 1.257 194 W CB -0.638 28.836 29.460 0.023 0.000 1.145 194 W HN -0.129 nan 8.180 nan 0.000 0.509 195 F N 0.994 120.834 119.950 -0.184 0.000 2.216 195 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 195 F C 2.552 178.198 175.800 -0.256 0.000 1.085 195 F CA 1.098 58.921 58.000 -0.295 0.000 1.326 195 F CB -1.360 37.570 39.000 -0.117 0.000 1.027 195 F HN -0.038 nan 8.300 nan 0.000 0.497 196 R N -0.374 120.140 120.500 0.024 0.000 2.062 196 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 196 R C 2.126 178.375 176.300 -0.085 0.000 1.128 196 R CA 0.901 56.987 56.100 -0.023 0.000 0.960 196 R CB -0.916 29.386 30.300 0.002 0.000 0.855 196 R HN 0.205 nan 8.270 nan 0.000 0.432 197 L N 2.212 123.375 121.223 -0.099 0.000 2.201 197 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 197 L C 2.273 179.011 176.870 -0.219 0.000 1.105 197 L CA 1.533 56.322 54.840 -0.085 0.000 0.775 197 L CB -0.310 41.784 42.059 0.060 0.000 0.913 197 L HN 0.083 nan 8.230 nan 0.000 0.440 198 R N -1.440 118.729 120.500 -0.552 0.000 2.316 198 R HA 0.004 4.344 4.340 -0.000 0.000 0.202 198 R C 0.622 176.846 176.300 -0.127 0.000 1.029 198 R CA 1.071 56.844 56.100 -0.545 0.000 1.018 198 R CB -0.579 29.026 30.300 -1.159 0.000 0.888 198 R HN 0.379 nan 8.270 nan 0.000 0.471 199 N N 0.870 119.481 118.700 -0.149 0.000 2.187 199 N HA 0.069 4.809 4.740 -0.000 0.000 0.212 199 N C -0.757 174.694 175.510 -0.099 0.000 1.152 199 N CA 0.062 53.044 53.050 -0.113 0.000 0.872 199 N CB 0.784 39.209 38.487 -0.104 0.000 1.025 199 N HN 0.393 nan 8.380 nan 0.000 0.514 200 E N 1.254 121.414 120.200 -0.067 0.000 2.216 200 E HA 0.105 4.455 4.350 -0.000 0.000 0.279 200 E C -0.203 176.379 176.600 -0.028 0.000 0.997 200 E CA -0.489 55.885 56.400 -0.044 0.000 0.817 200 E CB 1.858 31.548 29.700 -0.018 0.000 1.096 200 E HN 0.125 nan 8.360 nan 0.000 0.393 201 E N 1.616 121.793 120.200 -0.038 0.000 2.568 201 E HA 0.064 4.414 4.350 -0.000 0.000 0.262 201 E C -1.314 175.300 176.600 0.022 0.000 0.961 201 E CA 0.037 56.423 56.400 -0.023 0.000 0.945 201 E CB 0.420 30.101 29.700 -0.031 0.000 0.924 201 E HN 0.498 nan 8.360 nan 0.000 0.467 202 A N 5.622 128.478 122.820 0.059 0.000 2.446 202 A HA 0.412 4.732 4.320 -0.000 0.000 0.282 202 A C -0.357 177.352 177.584 0.207 0.000 1.102 202 A CA -0.613 51.494 52.037 0.117 0.000 0.737 202 A CB 0.642 19.723 19.000 0.135 0.000 1.212 202 A HN 0.682 nan 8.150 nan 0.000 0.434 203 L N 1.771 123.097 121.223 0.171 0.000 3.386 203 L HA 0.236 4.576 4.340 -0.000 0.000 0.307 203 L C 0.645 177.588 176.870 0.122 0.000 1.235 203 L CA 0.427 55.341 54.840 0.122 0.000 1.056 203 L CB 0.885 42.889 42.059 -0.092 0.000 1.453 203 L HN 0.797 nan 8.230 nan 0.000 0.615 204 T N -5.470 109.199 114.554 0.191 0.000 2.901 204 T HA 0.461 4.811 4.350 -0.000 0.000 0.293 204 T C -2.380 172.418 174.700 0.164 0.000 1.084 204 T CA -1.776 60.407 62.100 0.138 0.000 1.008 204 T CB 2.299 71.203 68.868 0.059 0.000 1.170 204 T HN -0.353 nan 8.240 nan 0.000 0.509 205 P HA -0.068 nan 4.420 nan 0.000 0.216 205 P C 1.709 179.034 177.300 0.042 0.000 1.153 205 P CA 1.817 64.962 63.100 0.075 0.000 0.858 205 P CB -0.299 31.430 31.700 0.049 0.000 0.789 206 A N -0.048 122.795 122.820 0.039 0.000 1.908 206 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 206 A C 2.342 179.951 177.584 0.042 0.000 1.181 206 A CA 2.285 54.339 52.037 0.029 0.000 0.627 206 A CB -1.617 17.397 19.000 0.024 0.000 0.818 206 A HN 0.206 nan 8.150 nan 0.000 0.445 207 A N -0.275 122.580 122.820 0.059 0.000 1.933 207 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 207 A C 1.982 179.613 177.584 0.078 0.000 1.175 207 A CA 1.566 53.649 52.037 0.075 0.000 0.628 207 A CB -0.446 18.608 19.000 0.089 0.000 0.814 207 A HN 0.410 nan 8.150 nan 0.000 0.444 208 I N -0.010 120.585 120.570 0.042 0.000 2.252 208 I HA -0.203 3.966 4.170 -0.000 0.000 0.245 208 I C 2.897 179.023 176.117 0.015 0.000 1.102 208 I CA 1.350 62.647 61.300 -0.005 0.000 1.385 208 I CB -1.612 36.318 38.000 -0.117 0.000 1.064 208 I HN 0.358 nan 8.210 nan 0.000 0.414 209 A N 0.682 123.507 122.820 0.008 0.000 1.933 209 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 209 A C 2.473 180.100 177.584 0.071 0.000 1.175 209 A CA 1.200 53.244 52.037 0.011 0.000 0.628 209 A CB -0.550 18.443 19.000 -0.012 0.000 0.814 209 A HN 0.304 nan 8.150 nan 0.000 0.444 210 R N -0.776 119.773 120.500 0.082 0.000 2.096 210 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 210 R C 2.478 178.885 176.300 0.179 0.000 1.127 210 R CA 1.635 57.805 56.100 0.115 0.000 0.968 210 R CB -0.290 30.072 30.300 0.103 0.000 0.861 210 R HN 0.686 nan 8.270 nan 0.000 0.440 211 Q N -0.177 119.745 119.800 0.204 0.000 2.050 211 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 211 Q C 2.224 178.326 176.000 0.171 0.000 0.980 211 Q CA 1.631 57.613 55.803 0.299 0.000 0.840 211 Q CB -0.143 28.786 28.738 0.319 0.000 0.898 211 Q HN 0.360 nan 8.270 nan 0.000 0.424 212 A N 1.333 124.239 122.820 0.144 0.000 1.892 212 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 212 A C 1.823 179.570 177.584 0.270 0.000 1.188 212 A CA 1.882 54.028 52.037 0.182 0.000 0.631 212 A CB -0.587 18.398 19.000 -0.025 0.000 0.822 212 A HN 0.396 nan 8.150 nan 0.000 0.447 213 E N -0.403 119.994 120.200 0.329 0.000 2.077 213 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 213 E C 2.320 179.038 176.600 0.197 0.000 0.989 213 E CA 0.974 57.593 56.400 0.364 0.000 0.800 213 E CB -0.306 29.529 29.700 0.225 0.000 0.746 213 E HN 0.632 nan 8.360 nan 0.000 0.452 214 A N 1.472 124.379 122.820 0.146 0.000 1.898 214 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 214 A C 2.384 179.908 177.584 -0.100 0.000 1.181 214 A CA 1.591 53.690 52.037 0.103 0.000 0.620 214 A CB -0.580 18.610 19.000 0.317 0.000 0.819 214 A HN 0.287 nan 8.150 nan 0.000 0.442 215 A N -0.536 122.142 122.820 -0.236 0.000 1.898 215 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 215 A C 2.218 179.814 177.584 0.020 0.000 1.181 215 A CA 1.745 53.611 52.037 -0.284 0.000 0.620 215 A CB -0.939 17.867 19.000 -0.323 0.000 0.819 215 A HN 0.380 nan 8.150 nan 0.000 0.442 216 V N 0.530 120.467 119.914 0.038 0.000 2.343 216 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 216 V C 2.308 178.372 176.094 -0.051 0.000 1.051 216 V CA 2.519 64.810 62.300 -0.015 0.000 1.036 216 V CB -0.874 30.914 31.823 -0.058 0.000 0.654 216 V HN 0.757 nan 8.190 nan 0.000 0.451 217 D N -0.241 120.146 120.400 -0.023 0.000 2.123 217 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 217 D C 2.359 178.552 176.300 -0.179 0.000 0.992 217 D CA 1.683 55.648 54.000 -0.059 0.000 0.833 217 D CB -0.063 40.725 40.800 -0.021 0.000 0.954 217 D HN 0.304 nan 8.370 nan 0.000 0.455 218 R N -1.843 118.469 120.500 -0.313 0.000 2.080 218 R HA -0.046 4.294 4.340 -0.000 0.000 0.222 218 R C 1.320 177.209 176.300 -0.685 0.000 1.107 218 R CA 1.069 56.818 56.100 -0.585 0.000 0.980 218 R CB -0.029 29.708 30.300 -0.938 0.000 0.879 218 R HN 0.300 nan 8.270 nan 0.000 0.439 219 Y N -1.803 118.291 120.300 -0.343 0.000 2.444 219 Y HA 0.380 4.930 4.550 -0.000 0.000 0.252 219 Y C 1.218 176.738 175.900 -0.634 0.000 1.091 219 Y CA 0.202 57.980 58.100 -0.536 0.000 1.276 219 Y CB 1.116 39.066 38.460 -0.849 0.000 1.170 219 Y HN 0.291 nan 8.280 nan 0.000 0.517 220 G N 0.338 108.923 108.800 -0.359 0.000 2.137 220 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.237 220 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.237 220 G C -0.182 174.538 174.900 -0.301 0.000 1.002 220 G CA -0.446 44.491 45.100 -0.271 0.000 0.702 220 G HN 0.130 nan 8.290 nan 0.000 0.515 221 F N -0.064 119.749 119.950 -0.229 0.000 2.595 221 F HA 0.401 4.927 4.527 -0.000 0.000 0.359 221 F C 1.394 176.923 175.800 -0.452 0.000 1.147 221 F CA 0.724 58.490 58.000 -0.390 0.000 1.341 221 F CB 0.962 39.588 39.000 -0.623 0.000 1.104 221 F HN 0.219 nan 8.300 nan 0.000 0.603 222 A N 1.215 123.927 122.820 -0.180 0.000 2.508 222 A HA 0.344 4.664 4.320 -0.000 0.000 0.257 222 A C -0.686 176.766 177.584 -0.221 0.000 1.226 222 A CA -0.166 51.773 52.037 -0.164 0.000 0.947 222 A CB -0.341 18.633 19.000 -0.043 0.000 1.079 222 A HN 0.731 nan 8.150 nan 0.000 0.531 223 D N -1.546 118.570 120.400 -0.474 0.000 2.819 223 D HA 0.656 5.296 4.640 -0.000 0.000 0.232 223 D C -1.166 174.649 176.300 -0.810 0.000 1.160 223 D CA -0.069 53.696 54.000 -0.391 0.000 0.858 223 D CB 1.678 42.364 40.800 -0.191 0.000 1.610 223 D HN 0.109 nan 8.370 nan 0.000 0.481 224 F N 0.679 120.501 119.950 -0.214 0.000 2.588 224 F HA 0.551 5.078 4.527 -0.000 0.000 0.314 224 F C -0.061 175.570 175.800 -0.282 0.000 1.069 224 F CA -1.064 56.774 58.000 -0.270 0.000 0.931 224 F CB 2.069 40.938 39.000 -0.219 0.000 1.260 224 F HN 0.017 nan 8.300 nan 0.000 0.465 225 K N 2.265 122.583 120.400 -0.136 0.000 2.443 225 K HA 0.700 5.020 4.320 -0.000 0.000 0.252 225 K C -2.122 174.377 176.600 -0.168 0.000 0.933 225 K CA -0.806 55.336 56.287 -0.241 0.000 0.792 225 K CB 1.991 34.207 32.500 -0.473 0.000 1.185 225 K HN 0.639 nan 8.250 nan 0.000 0.425 226 L N 3.509 124.636 121.223 -0.159 0.000 2.295 226 L HA 0.459 4.798 4.340 -0.000 0.000 0.285 226 L C -0.725 176.036 176.870 -0.181 0.000 1.035 226 L CA -0.227 54.516 54.840 -0.163 0.000 0.806 226 L CB 1.141 43.108 42.059 -0.153 0.000 1.214 226 L HN 0.641 nan 8.230 nan 0.000 0.426 227 K N 3.570 123.790 120.400 -0.299 0.000 2.378 227 K HA 0.545 4.865 4.320 -0.000 0.000 0.288 227 K C 0.143 176.703 176.600 -0.067 0.000 1.057 227 K CA 0.399 56.523 56.287 -0.273 0.000 0.971 227 K CB 0.393 32.417 32.500 -0.792 0.000 0.975 227 K HN 0.834 nan 8.250 nan 0.000 0.475 228 G N 1.698 110.491 108.800 -0.012 0.000 2.857 228 G HA2 0.476 4.436 3.960 -0.000 0.000 0.217 228 G HA3 0.476 4.436 3.960 -0.000 0.000 0.217 228 G C 0.349 175.281 174.900 0.053 0.000 1.357 228 G CA -0.570 44.581 45.100 0.084 0.000 1.033 228 G HN 1.011 nan 8.290 nan 0.000 0.571 229 G N -2.344 106.478 108.800 0.036 0.000 2.153 229 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.252 229 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.252 229 G C 0.164 175.148 174.900 0.141 0.000 0.994 229 G CA 0.542 45.669 45.100 0.044 0.000 0.698 229 G HN 1.053 nan 8.290 nan 0.000 0.521 233 G N 0.786 109.647 108.800 0.102 0.000 2.469 233 G HA2 0.074 4.034 3.960 -0.000 0.000 0.219 233 G HA3 0.074 4.034 3.960 -0.000 0.000 0.219 233 G C 1.577 176.449 174.900 -0.046 0.000 1.150 233 G CA 1.955 47.069 45.100 0.024 0.000 0.763 233 G HN 1.929 nan 8.290 nan 0.000 0.561 234 A N 0.953 123.721 122.820 -0.087 0.000 1.933 234 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 234 A C 2.100 179.687 177.584 0.005 0.000 1.175 234 A CA 2.090 54.092 52.037 -0.058 0.000 0.628 234 A CB -0.360 18.603 19.000 -0.060 0.000 0.814 234 A HN 0.294 nan 8.150 nan 0.000 0.444 235 D N 0.217 120.634 120.400 0.028 0.000 2.144 235 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 235 D C 0.959 177.329 176.300 0.117 0.000 0.978 235 D CA 0.619 54.649 54.000 0.049 0.000 0.833 235 D CB -0.239 40.571 40.800 0.016 0.000 0.961 235 D HN 0.638 nan 8.370 nan 0.000 0.470 239 A N 1.776 124.630 122.820 0.057 0.000 1.898 239 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 239 A C 2.060 179.627 177.584 -0.028 0.000 1.181 239 A CA 1.064 53.119 52.037 0.031 0.000 0.620 239 A CB -0.343 18.698 19.000 0.069 0.000 0.819 239 A HN 0.134 nan 8.150 nan 0.000 0.442 240 I N 0.229 120.786 120.570 -0.022 0.000 2.208 240 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 240 I C 2.938 179.012 176.117 -0.072 0.000 1.097 240 I CA 1.514 62.776 61.300 -0.062 0.000 1.363 240 I CB -1.633 36.336 38.000 -0.051 0.000 1.051 240 I HN 0.368 nan 8.210 nan 0.000 0.413 241 A N 0.826 123.617 122.820 -0.048 0.000 1.940 241 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 241 A C 2.555 180.113 177.584 -0.043 0.000 1.176 241 A CA 2.032 54.044 52.037 -0.041 0.000 0.631 241 A CB -0.707 18.284 19.000 -0.016 0.000 0.814 241 A HN 0.434 nan 8.150 nan 0.000 0.446 242 A N -0.172 122.622 122.820 -0.043 0.000 1.930 242 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 242 A C 2.093 179.629 177.584 -0.080 0.000 1.175 242 A CA 1.353 53.360 52.037 -0.049 0.000 0.627 242 A CB -0.538 18.444 19.000 -0.030 0.000 0.815 242 A HN 0.498 nan 8.150 nan 0.000 0.443 243 I N -0.502 119.999 120.570 -0.115 0.000 2.179 243 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 243 I C 2.239 178.281 176.117 -0.124 0.000 1.088 243 I CA 1.237 62.421 61.300 -0.194 0.000 1.357 243 I CB -0.210 37.575 38.000 -0.358 0.000 1.051 243 I HN 0.158 nan 8.210 nan 0.000 0.409 244 K N 0.919 121.264 120.400 -0.092 0.000 2.217 244 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 244 K C 2.154 178.736 176.600 -0.030 0.000 1.051 244 K CA 1.208 57.475 56.287 -0.032 0.000 0.952 244 K CB -0.308 32.173 32.500 -0.032 0.000 0.736 244 K HN 0.300 nan 8.250 nan 0.000 0.453 245 A N 0.864 123.649 122.820 -0.057 0.000 1.902 245 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 245 A C 2.543 180.040 177.584 -0.145 0.000 1.181 245 A CA 1.551 53.544 52.037 -0.072 0.000 0.623 245 A CB -0.826 18.136 19.000 -0.063 0.000 0.818 245 A HN 0.356 nan 8.150 nan 0.000 0.443 246 C N -2.400 116.768 119.300 -0.221 0.000 2.457 246 C HA 0.162 4.622 4.460 -0.000 0.000 0.278 246 C C 0.505 175.006 174.990 -0.814 0.000 1.309 246 C CA 0.076 58.778 59.018 -0.526 0.000 1.735 246 C CB -1.217 26.164 27.740 -0.599 0.000 1.992 246 C HN 0.490 nan 8.230 nan 0.000 0.493 247 F N 0.276 120.191 119.950 -0.057 0.000 2.660 247 F HA 0.336 4.863 4.527 -0.000 0.000 0.352 247 F C -1.920 173.892 175.800 0.020 0.000 1.257 247 F CA -1.892 56.117 58.000 0.014 0.000 1.200 247 F CB 0.157 39.214 39.000 0.095 0.000 1.473 247 F HN -0.044 nan 8.300 nan 0.000 0.561 248 P HA -0.123 nan 4.420 nan 0.000 0.219 248 P C 0.719 178.084 177.300 0.108 0.000 1.146 248 P CA 1.416 64.564 63.100 0.081 0.000 0.808 248 P CB 0.337 32.064 31.700 0.044 0.000 0.779 249 D N -1.387 119.098 120.400 0.142 0.000 2.349 249 D HA 0.166 4.806 4.640 -0.000 0.000 0.214 249 D C 0.806 177.191 176.300 0.141 0.000 1.063 249 D CA 0.080 54.154 54.000 0.123 0.000 0.847 249 D CB 0.095 40.960 40.800 0.107 0.000 0.933 249 D HN 0.086 nan 8.370 nan 0.000 0.513 250 A N 0.828 123.768 122.820 0.201 0.000 2.351 250 A HA 0.411 4.731 4.320 -0.000 0.000 0.257 250 A C 0.432 178.107 177.584 0.152 0.000 1.087 250 A CA -0.344 51.822 52.037 0.215 0.000 0.798 250 A CB 0.621 19.884 19.000 0.437 0.000 1.033 250 A HN -0.027 nan 8.150 nan 0.000 0.488 251 R N 0.165 120.732 120.500 0.113 0.000 2.308 251 R HA 0.520 4.860 4.340 -0.000 0.000 0.305 251 R C -0.158 176.181 176.300 0.064 0.000 1.053 251 R CA 0.283 56.423 56.100 0.067 0.000 0.957 251 R CB 1.250 31.587 30.300 0.062 0.000 1.022 251 R HN 0.815 nan 8.270 nan 0.000 0.461 252 A N 1.923 124.731 122.820 -0.019 0.000 2.401 252 A HA 0.663 4.983 4.320 -0.000 0.000 0.310 252 A C -0.692 176.727 177.584 -0.275 0.000 1.075 252 A CA -0.550 51.445 52.037 -0.070 0.000 0.746 252 A CB 2.239 21.216 19.000 -0.038 0.000 1.277 252 A HN 0.564 nan 8.150 nan 0.000 0.425 253 T N 0.254 114.601 114.554 -0.346 0.000 2.883 253 T HA 0.623 4.972 4.350 -0.000 0.000 0.296 253 T C -1.844 172.699 174.700 -0.261 0.000 1.117 253 T CA -0.340 61.478 62.100 -0.470 0.000 1.006 253 T CB 1.158 69.430 68.868 -0.994 0.000 1.191 253 T HN 1.153 nan 8.240 nan 0.000 0.508 254 L N 2.849 123.959 121.223 -0.189 0.000 2.365 254 L HA 0.781 5.121 4.340 -0.000 0.000 0.273 254 L C -1.455 175.322 176.870 -0.156 0.000 1.000 254 L CA -0.343 54.429 54.840 -0.113 0.000 0.819 254 L CB 2.016 44.085 42.059 0.016 0.000 1.284 254 L HN 0.667 nan 8.230 nan 0.000 0.418 255 D N 5.585 125.884 120.400 -0.168 0.000 2.408 255 D HA 0.483 5.123 4.640 -0.000 0.000 0.261 255 D C -2.279 173.881 176.300 -0.233 0.000 1.190 255 D CA -1.971 51.913 54.000 -0.193 0.000 0.910 255 D CB 1.789 42.516 40.800 -0.122 0.000 1.097 255 D HN 0.305 nan 8.370 nan 0.000 0.522 256 P HA 0.137 nan 4.420 nan 0.000 0.249 256 P C -0.573 176.508 177.300 -0.364 0.000 1.241 256 P CA 0.026 62.795 63.100 -0.553 0.000 0.781 256 P CB -0.260 30.591 31.700 -1.415 0.000 1.088 257 N N -0.781 117.771 118.700 -0.246 0.000 2.727 257 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 257 N C 0.844 176.266 175.510 -0.147 0.000 1.048 257 N CA 0.613 53.580 53.050 -0.137 0.000 0.714 257 N CB -1.556 36.914 38.487 -0.029 0.000 0.959 257 N HN 0.332 nan 8.380 nan 0.000 0.544 258 G N -1.941 106.717 108.800 -0.235 0.000 2.148 258 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 258 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 258 G C 1.025 175.836 174.900 -0.148 0.000 0.981 258 G CA 0.633 45.627 45.100 -0.177 0.000 0.670 258 G HN 0.874 nan 8.290 nan 0.000 0.528 259 A N -0.896 121.784 122.820 -0.234 0.000 2.014 259 A HA 0.312 4.632 4.320 -0.000 0.000 0.218 259 A C 1.188 178.807 177.584 0.059 0.000 1.163 259 A CA 1.069 53.042 52.037 -0.108 0.000 0.652 259 A CB -0.197 18.738 19.000 -0.109 0.000 0.808 259 A HN 0.581 nan 8.150 nan 0.000 0.449 260 W N 1.142 122.434 121.300 -0.013 0.000 2.251 260 W HA 0.460 5.120 4.660 -0.000 0.000 0.329 260 W C 0.907 177.423 176.519 -0.006 0.000 1.234 260 W CA -0.907 56.434 57.345 -0.006 0.000 1.228 260 W CB 0.037 29.494 29.460 -0.006 0.000 1.135 260 W HN 0.310 nan 8.180 nan 0.000 0.576 261 S N 1.550 117.389 115.700 0.232 0.000 2.596 261 S HA 0.051 4.521 4.470 -0.000 0.000 0.260 261 S C 0.965 175.660 174.600 0.159 0.000 1.336 261 S CA -0.559 57.726 58.200 0.142 0.000 0.993 261 S CB 0.770 64.025 63.200 0.092 0.000 0.923 261 S HN 0.441 nan 8.310 nan 0.000 0.567 262 L N 0.771 122.066 121.223 0.121 0.000 2.012 262 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 262 L C 1.794 178.750 176.870 0.143 0.000 1.073 262 L CA 2.158 57.084 54.840 0.142 0.000 0.748 262 L CB -1.259 40.851 42.059 0.084 0.000 0.891 262 L HN 0.757 nan 8.230 nan 0.000 0.431 263 D N -0.368 120.082 120.400 0.083 0.000 2.117 263 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 263 D C 2.107 178.431 176.300 0.039 0.000 0.987 263 D CA 1.519 55.550 54.000 0.051 0.000 0.829 263 D CB -0.049 40.766 40.800 0.025 0.000 0.961 263 D HN 0.554 nan 8.370 nan 0.000 0.460 264 E N 0.663 120.884 120.200 0.035 0.000 2.077 264 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 264 E C 2.121 178.674 176.600 -0.079 0.000 0.989 264 E CA 1.015 57.384 56.400 -0.052 0.000 0.800 264 E CB -0.037 29.623 29.700 -0.067 0.000 0.746 264 E HN 0.189 nan 8.360 nan 0.000 0.452 265 A N 0.817 123.710 122.820 0.121 0.000 1.902 265 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 265 A C 2.490 180.292 177.584 0.363 0.000 1.181 265 A CA 1.191 53.417 52.037 0.315 0.000 0.623 265 A CB -0.658 18.619 19.000 0.463 0.000 0.818 265 A HN 0.125 nan 8.150 nan 0.000 0.443 266 V N -0.171 119.906 119.914 0.273 0.000 2.407 266 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 266 V C 3.025 179.130 176.094 0.017 0.000 1.055 266 V CA 1.872 64.232 62.300 0.100 0.000 1.049 266 V CB -1.141 30.701 31.823 0.031 0.000 0.662 266 V HN 0.615 nan 8.190 nan 0.000 0.455 267 A N -0.412 122.403 122.820 -0.008 0.000 1.930 267 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 267 A C 2.124 179.663 177.584 -0.075 0.000 1.175 267 A CA 1.394 53.402 52.037 -0.049 0.000 0.627 267 A CB -0.412 18.548 19.000 -0.066 0.000 0.815 267 A HN 0.384 nan 8.150 nan 0.000 0.443 268 L N -0.759 120.387 121.223 -0.127 0.000 2.072 268 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 268 L C 2.291 179.132 176.870 -0.048 0.000 1.079 268 L CA 1.617 56.350 54.840 -0.178 0.000 0.752 268 L CB -1.360 40.416 42.059 -0.472 0.000 0.906 268 L HN 0.528 nan 8.230 nan 0.000 0.436 269 C N -1.928 117.403 119.300 0.051 0.000 2.865 269 C HA 0.155 4.615 4.460 -0.000 0.000 0.280 269 C C 1.622 176.629 174.990 0.029 0.000 1.255 269 C CA -0.769 58.317 59.018 0.114 0.000 1.705 269 C CB -0.249 27.702 27.740 0.352 0.000 2.080 269 C HN 0.312 nan 8.230 nan 0.000 0.591 270 R N 1.293 121.779 120.500 -0.022 0.000 2.502 270 R HA 0.328 4.668 4.340 -0.000 0.000 0.292 270 R C 1.290 177.588 176.300 -0.003 0.000 0.998 270 R CA 1.396 57.466 56.100 -0.050 0.000 1.056 270 R CB -0.119 30.145 30.300 -0.061 0.000 0.939 270 R HN 0.580 nan 8.270 nan 0.000 0.411 271 G N 3.158 111.963 108.800 0.008 0.000 2.168 271 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.263 271 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.263 271 G C 0.321 175.306 174.900 0.142 0.000 0.977 271 G CA 0.403 45.535 45.100 0.052 0.000 0.659 271 G HN 0.632 nan 8.290 nan 0.000 0.533 272 Q N 0.082 119.944 119.800 0.103 0.000 2.211 272 Q HA 0.337 4.677 4.340 -0.000 0.000 0.231 272 Q C 2.051 178.044 176.000 -0.011 0.000 0.865 272 Q CA 0.547 56.387 55.803 0.061 0.000 0.997 272 Q CB 0.376 29.107 28.738 -0.011 0.000 1.101 272 Q HN 0.552 nan 8.270 nan 0.000 0.468 273 G N 1.047 109.907 108.800 0.100 0.000 2.471 273 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 273 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 273 G C 1.218 176.160 174.900 0.071 0.000 1.125 273 G CA 0.701 45.844 45.100 0.072 0.000 0.775 273 G HN 0.524 nan 8.290 nan 0.000 0.548 274 H N -0.755 118.325 119.070 0.017 0.000 2.524 274 H HA 0.145 4.701 4.556 -0.000 0.000 0.282 274 H C 1.877 177.214 175.328 0.015 0.000 1.016 274 H CA 0.422 56.480 56.048 0.016 0.000 1.270 274 H CB -0.104 29.664 29.762 0.010 0.000 1.394 274 H HN 0.244 nan 8.280 nan 0.000 0.568 275 L N 0.610 121.517 121.223 -0.527 0.000 2.349 275 L HA 0.275 4.614 4.340 -0.000 0.000 0.200 275 L C 0.891 177.662 176.870 -0.166 0.000 1.064 275 L CA 0.498 55.127 54.840 -0.352 0.000 0.821 275 L CB -0.157 41.654 42.059 -0.413 0.000 1.027 275 L HN 0.112 nan 8.230 nan 0.000 0.476 276 L N -0.424 120.722 121.223 -0.128 0.000 2.257 276 L HA 0.346 4.686 4.340 -0.000 0.000 0.290 276 L C 1.232 178.071 176.870 -0.051 0.000 1.044 276 L CA -0.308 54.478 54.840 -0.090 0.000 0.810 276 L CB 1.363 43.406 42.059 -0.027 0.000 1.193 276 L HN 0.075 nan 8.230 nan 0.000 0.425 277 A N 4.499 127.264 122.820 -0.092 0.000 2.014 277 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 277 A C 0.345 178.015 177.584 0.144 0.000 1.163 277 A CA 1.171 53.219 52.037 0.017 0.000 0.652 277 A CB -0.104 18.915 19.000 0.032 0.000 0.808 277 A HN 0.748 nan 8.150 nan 0.000 0.449 278 Y N -5.297 115.019 120.300 0.026 0.000 2.713 278 Y HA 0.664 5.214 4.550 -0.000 0.000 0.335 278 Y C -0.666 175.262 175.900 0.048 0.000 1.222 278 Y CA -1.471 56.655 58.100 0.043 0.000 1.061 278 Y CB 0.600 39.068 38.460 0.013 0.000 1.314 278 Y HN 0.166 nan 8.280 nan 0.000 0.453 279 A N 1.309 124.287 122.820 0.263 0.000 2.303 279 A HA 0.571 4.891 4.320 -0.000 0.000 0.320 279 A C -0.993 176.665 177.584 0.124 0.000 1.192 279 A CA -0.636 51.480 52.037 0.133 0.000 0.821 279 A CB 1.023 20.135 19.000 0.187 0.000 1.188 279 A HN 0.753 nan 8.150 nan 0.000 0.492 280 E N 2.886 123.107 120.200 0.035 0.000 2.146 280 E HA 0.273 4.623 4.350 -0.000 0.000 0.282 280 E C -0.835 175.678 176.600 -0.146 0.000 0.989 280 E CA -0.525 55.878 56.400 0.005 0.000 0.799 280 E CB 0.358 30.083 29.700 0.041 0.000 1.088 280 E HN 0.645 nan 8.360 nan 0.000 0.397 281 D N 4.840 125.144 120.400 -0.160 0.000 2.755 281 D HA -0.153 4.487 4.640 -0.000 0.000 0.227 281 D C -1.812 174.290 176.300 -0.331 0.000 1.211 281 D CA 0.190 54.062 54.000 -0.213 0.000 0.663 281 D CB -0.423 40.274 40.800 -0.172 0.000 0.983 281 D HN 0.501 nan 8.370 nan 0.000 0.407 282 P HA -0.104 nan 4.420 nan 0.000 0.216 282 P C 0.773 177.894 177.300 -0.299 0.000 1.153 282 P CA 1.189 64.012 63.100 -0.462 0.000 0.848 282 P CB 0.227 31.536 31.700 -0.652 0.000 0.787 283 C N -4.335 114.823 119.300 -0.237 0.000 3.171 283 C HA 0.924 5.384 4.460 -0.000 0.000 0.308 283 C C 0.431 175.379 174.990 -0.071 0.000 1.334 283 C CA -0.508 58.461 59.018 -0.081 0.000 1.473 283 C CB 1.568 29.320 27.740 0.020 0.000 1.866 283 C HN 0.311 nan 8.230 nan 0.000 0.465 284 G N -0.178 108.610 108.800 -0.020 0.000 3.262 284 G HA2 0.878 4.838 3.960 -0.000 0.000 0.229 284 G HA3 0.878 4.838 3.960 -0.000 0.000 0.229 284 G C -3.114 171.806 174.900 0.033 0.000 1.280 284 G CA -1.165 43.932 45.100 -0.004 0.000 0.951 284 G HN 0.737 nan 8.290 nan 0.000 0.589 285 P HA 0.197 nan 4.420 nan 0.000 0.266 285 P C -0.779 176.565 177.300 0.074 0.000 1.195 285 P CA 0.535 63.675 63.100 0.068 0.000 0.768 285 P CB 0.835 32.566 31.700 0.051 0.000 0.838 286 E N 0.123 120.390 120.200 0.113 0.000 2.380 286 E HA 0.454 4.804 4.350 -0.000 0.000 0.281 286 E C -0.090 176.617 176.600 0.177 0.000 0.999 286 E CA -1.010 55.456 56.400 0.110 0.000 0.800 286 E CB 0.496 30.251 29.700 0.091 0.000 1.228 286 E HN 0.512 nan 8.360 nan 0.000 0.436 287 G N 0.816 109.694 108.800 0.129 0.000 2.283 287 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.280 287 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.280 287 G C 1.034 175.982 174.900 0.080 0.000 1.029 287 G CA 1.080 46.267 45.100 0.145 0.000 0.840 287 G HN 1.908 nan 8.290 nan 0.000 0.505 288 G N -2.599 106.205 108.800 0.006 0.000 2.199 288 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 288 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 288 G C 0.353 175.124 174.900 -0.215 0.000 0.982 288 G CA 0.686 45.706 45.100 -0.133 0.000 0.632 288 G HN 1.253 nan 8.290 nan 0.000 0.529 289 Y N 2.209 122.515 120.300 0.010 0.000 2.310 289 Y HA 0.537 5.087 4.550 -0.000 0.000 0.326 289 Y C 1.326 177.231 175.900 0.009 0.000 1.151 289 Y CA -0.074 58.032 58.100 0.011 0.000 1.195 289 Y CB 1.306 39.779 38.460 0.021 0.000 1.210 289 Y HN 0.372 nan 8.280 nan 0.000 0.483 290 S N 0.786 116.570 115.700 0.139 0.000 2.596 290 S HA 0.156 4.626 4.470 -0.000 0.000 0.260 290 S C 1.486 176.144 174.600 0.097 0.000 1.336 290 S CA -0.307 57.943 58.200 0.083 0.000 0.993 290 S CB 0.938 64.164 63.200 0.043 0.000 0.923 290 S HN 0.956 nan 8.310 nan 0.000 0.567 291 G N 0.730 109.568 108.800 0.065 0.000 2.432 291 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 291 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 291 G C 1.562 176.497 174.900 0.059 0.000 1.135 291 G CA 0.481 45.612 45.100 0.052 0.000 0.767 291 G HN 0.784 nan 8.290 nan 0.000 0.550 292 R N 0.257 120.800 120.500 0.072 0.000 2.066 292 R HA 0.034 4.374 4.340 -0.000 0.000 0.232 292 R C 2.548 178.904 176.300 0.094 0.000 1.131 292 R CA 1.360 57.511 56.100 0.086 0.000 0.955 292 R CB -0.296 30.069 30.300 0.108 0.000 0.851 292 R HN 0.417 nan 8.270 nan 0.000 0.432 293 E N 0.250 120.513 120.200 0.106 0.000 2.058 293 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 293 E C 0.745 177.389 176.600 0.074 0.000 0.997 293 E CA 1.000 57.470 56.400 0.116 0.000 0.801 293 E CB -0.020 29.804 29.700 0.206 0.000 0.746 293 E HN 0.007 nan 8.360 nan 0.000 0.450 297 E N -0.460 119.786 120.200 0.077 0.000 2.106 297 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 297 E C 1.632 178.282 176.600 0.083 0.000 0.984 297 E CA 1.508 57.934 56.400 0.044 0.000 0.806 297 E CB -0.204 29.487 29.700 -0.015 0.000 0.750 297 E HN 0.658 nan 8.360 nan 0.000 0.458 298 F N 1.943 121.899 119.950 0.010 0.000 2.095 298 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 298 F C 2.451 178.271 175.800 0.033 0.000 1.104 298 F CA 1.615 59.633 58.000 0.029 0.000 1.232 298 F CB 0.006 39.038 39.000 0.052 0.000 0.987 298 F HN -0.210 nan 8.300 nan 0.000 0.475 299 R N 0.376 120.971 120.500 0.160 0.000 2.081 299 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 299 R C 2.436 178.699 176.300 -0.062 0.000 1.131 299 R CA 1.799 57.930 56.100 0.053 0.000 0.960 299 R CB -0.230 30.154 30.300 0.140 0.000 0.856 299 R HN 0.286 nan 8.270 nan 0.000 0.436 300 R N -0.397 120.085 120.500 -0.030 0.000 2.096 300 R HA -0.067 4.272 4.340 -0.000 0.000 0.235 300 R C 2.240 178.490 176.300 -0.084 0.000 1.127 300 R CA 1.388 57.464 56.100 -0.040 0.000 0.968 300 R CB -0.227 30.064 30.300 -0.015 0.000 0.861 300 R HN 0.244 nan 8.270 nan 0.000 0.440 301 A N 0.354 123.096 122.820 -0.130 0.000 1.970 301 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 301 A C 2.114 179.577 177.584 -0.203 0.000 1.170 301 A CA 1.621 53.571 52.037 -0.146 0.000 0.645 301 A CB -0.284 18.636 19.000 -0.134 0.000 0.816 301 A HN 0.458 nan 8.150 nan 0.000 0.447 302 T N -5.750 108.605 114.554 -0.333 0.000 3.000 302 T HA 0.399 4.749 4.350 -0.000 0.000 0.248 302 T C 1.534 176.118 174.700 -0.193 0.000 1.034 302 T CA 1.178 63.075 62.100 -0.339 0.000 1.060 302 T CB 0.095 68.562 68.868 -0.668 0.000 0.983 302 T HN 1.618 nan 8.240 nan 0.000 0.482 303 G N 1.812 110.520 108.800 -0.154 0.000 2.168 303 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.263 303 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.263 303 G C 0.044 174.930 174.900 -0.023 0.000 0.977 303 G CA 0.216 45.278 45.100 -0.063 0.000 0.659 303 G HN 0.591 nan 8.290 nan 0.000 0.533 304 I N 1.548 122.092 120.570 -0.043 0.000 2.371 304 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 304 I C -1.768 174.450 176.117 0.169 0.000 1.028 304 I CA -2.719 58.628 61.300 0.078 0.000 1.345 304 I CB 0.751 38.833 38.000 0.136 0.000 1.407 304 I HN -0.150 nan 8.210 nan 0.000 0.501 305 P HA 0.060 nan 4.420 nan 0.000 0.266 305 P C -0.283 177.158 177.300 0.236 0.000 1.195 305 P CA 0.122 63.325 63.100 0.171 0.000 0.768 305 P CB 0.353 32.144 31.700 0.151 0.000 0.838 306 T N -0.383 114.275 114.554 0.173 0.000 2.855 306 T HA 0.804 5.154 4.350 -0.000 0.000 0.281 306 T C -0.481 174.233 174.700 0.023 0.000 1.007 306 T CA -0.861 61.327 62.100 0.146 0.000 1.009 306 T CB 1.701 70.652 68.868 0.139 0.000 0.983 306 T HN 0.383 nan 8.240 nan 0.000 0.455 307 A N 1.546 124.369 122.820 0.005 0.000 2.384 307 A HA 0.938 5.258 4.320 -0.000 0.000 0.312 307 A C -0.051 177.484 177.584 -0.081 0.000 1.113 307 A CA -0.923 51.043 52.037 -0.119 0.000 0.779 307 A CB 1.989 20.833 19.000 -0.261 0.000 1.307 307 A HN 1.096 nan 8.150 nan 0.000 0.436 308 T N 0.375 114.861 114.554 -0.113 0.000 2.932 308 T HA 0.549 4.899 4.350 -0.000 0.000 0.318 308 T C -1.332 173.295 174.700 -0.123 0.000 1.265 308 T CA -0.670 61.369 62.100 -0.101 0.000 1.036 308 T CB 0.893 69.721 68.868 -0.067 0.000 1.209 308 T HN 1.028 nan 8.240 nan 0.000 0.484 312 A N 1.838 124.689 122.820 0.052 0.000 3.410 312 A HA 0.578 4.898 4.320 -0.000 0.000 0.276 312 A C 0.782 178.475 177.584 0.180 0.000 0.995 312 A CA 0.434 52.531 52.037 0.100 0.000 0.934 312 A CB -0.472 18.579 19.000 0.085 0.000 1.191 312 A HN 0.421 nan 8.150 nan 0.000 0.511 313 T N -2.805 111.802 114.554 0.089 0.000 3.086 313 T HA 0.325 4.675 4.350 -0.000 0.000 0.250 313 T C 0.229 174.715 174.700 -0.357 0.000 1.074 313 T CA 0.763 62.886 62.100 0.038 0.000 0.988 313 T CB -0.421 68.420 68.868 -0.044 0.000 0.988 313 T HN 0.613 nan 8.240 nan 0.000 0.530 314 D N -1.781 118.412 120.400 -0.345 0.000 2.664 314 D HA 0.278 4.918 4.640 -0.000 0.000 0.292 314 D C -0.091 176.054 176.300 -0.260 0.000 1.214 314 D CA -1.171 52.426 54.000 -0.671 0.000 0.932 314 D CB -0.094 40.507 40.800 -0.333 0.000 1.420 314 D HN 0.030 nan 8.370 nan 0.000 0.471 315 W N -0.231 121.000 121.300 -0.115 0.000 2.436 315 W HA 0.137 4.797 4.660 -0.000 0.000 0.284 315 W C 2.523 179.074 176.519 0.055 0.000 1.225 315 W CA 0.687 58.095 57.345 0.104 0.000 1.271 315 W CB -0.044 29.478 29.460 0.103 0.000 1.114 315 W HN 0.409 nan 8.180 nan 0.000 0.559 316 R N 0.861 121.488 120.500 0.212 0.000 2.066 316 R HA -0.114 4.225 4.340 -0.000 0.000 0.232 316 R C 1.085 177.449 176.300 0.105 0.000 1.131 316 R CA 1.122 57.298 56.100 0.126 0.000 0.955 316 R CB -0.342 30.023 30.300 0.109 0.000 0.851 316 R HN 0.206 nan 8.270 nan 0.000 0.432 320 H N 1.007 120.154 119.070 0.129 0.000 2.389 320 H HA 0.261 4.817 4.556 -0.000 0.000 0.299 320 H C 1.885 177.274 175.328 0.101 0.000 1.081 320 H CA 1.575 57.686 56.048 0.104 0.000 1.345 320 H CB -0.273 29.542 29.762 0.088 0.000 1.393 320 H HN 0.313 nan 8.280 nan 0.000 0.520 321 A N 0.933 123.876 122.820 0.205 0.000 1.883 321 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 321 A C 2.846 180.511 177.584 0.136 0.000 1.186 321 A CA 1.807 53.934 52.037 0.150 0.000 0.624 321 A CB -0.922 18.150 19.000 0.121 0.000 0.822 321 A HN 0.212 nan 8.150 nan 0.000 0.444 322 V N -0.278 119.725 119.914 0.149 0.000 2.343 322 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 322 V C 2.639 178.810 176.094 0.129 0.000 1.051 322 V CA 2.305 64.703 62.300 0.163 0.000 1.036 322 V CB -0.791 31.184 31.823 0.253 0.000 0.654 322 V HN 0.628 nan 8.190 nan 0.000 0.451 323 R N -0.275 120.302 120.500 0.128 0.000 2.091 323 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 323 R C 2.064 178.419 176.300 0.091 0.000 1.136 323 R CA 1.595 57.756 56.100 0.102 0.000 0.959 323 R CB -0.249 30.125 30.300 0.124 0.000 0.856 323 R HN 0.457 nan 8.270 nan 0.000 0.437 324 L N 0.490 121.778 121.223 0.110 0.000 2.554 324 L HA 0.051 4.391 4.340 -0.000 0.000 0.226 324 L C 0.362 177.280 176.870 0.079 0.000 1.137 324 L CA 0.320 55.217 54.840 0.094 0.000 0.863 324 L CB -0.050 42.074 42.059 0.108 0.000 0.985 324 L HN 0.285 nan 8.230 nan 0.000 0.451 325 Q N -0.752 119.096 119.800 0.081 0.000 2.463 325 Q HA -0.269 4.071 4.340 -0.000 0.000 0.299 325 Q C 1.111 177.159 176.000 0.080 0.000 1.353 325 Q CA 0.339 56.186 55.803 0.074 0.000 0.828 325 Q CB -1.169 27.602 28.738 0.055 0.000 1.157 325 Q HN 0.605 nan 8.270 nan 0.000 0.436 326 A N -0.605 122.268 122.820 0.089 0.000 2.123 326 A HA 0.269 4.589 4.320 -0.000 0.000 0.214 326 A C 0.667 178.300 177.584 0.082 0.000 1.152 326 A CA 0.856 52.947 52.037 0.091 0.000 0.728 326 A CB 0.912 19.967 19.000 0.091 0.000 0.814 326 A HN 0.190 nan 8.150 nan 0.000 0.464 327 V N 0.671 120.625 119.914 0.068 0.000 2.532 327 V HA 0.172 4.292 4.120 -0.000 0.000 0.294 327 V C -0.439 175.672 176.094 0.027 0.000 1.036 327 V CA -0.693 61.630 62.300 0.039 0.000 0.876 327 V CB 1.595 33.430 31.823 0.019 0.000 1.012 327 V HN 0.411 nan 8.190 nan 0.000 0.432 328 D N 3.615 124.024 120.400 0.015 0.000 2.194 328 D HA 0.117 4.757 4.640 -0.000 0.000 0.204 328 D C 0.472 176.737 176.300 -0.059 0.000 0.964 328 D CA 1.449 55.449 54.000 -0.000 0.000 0.846 328 D CB 0.959 41.766 40.800 0.010 0.000 0.962 328 D HN 0.423 nan 8.370 nan 0.000 0.490 329 I N 2.105 122.600 120.570 -0.125 0.000 2.563 329 I HA 0.187 4.357 4.170 -0.000 0.000 0.276 329 I C -2.694 173.281 176.117 -0.236 0.000 1.074 329 I CA -1.956 59.207 61.300 -0.228 0.000 1.124 329 I CB 2.247 39.990 38.000 -0.427 0.000 1.225 329 I HN -0.372 nan 8.210 nan 0.000 0.482 330 P HA 0.230 nan 4.420 nan 0.000 0.276 330 P C -0.627 176.422 177.300 -0.417 0.000 1.264 330 P CA -0.035 62.912 63.100 -0.255 0.000 0.769 330 P CB 0.505 32.057 31.700 -0.248 0.000 0.840 331 L N 2.913 123.920 121.223 -0.360 0.000 2.265 331 L HA 0.580 4.920 4.340 -0.000 0.000 0.288 331 L C 0.670 177.289 176.870 -0.417 0.000 1.058 331 L CA -0.496 54.083 54.840 -0.435 0.000 0.809 331 L CB 0.851 42.758 42.059 -0.253 0.000 1.179 331 L HN 0.324 nan 8.230 nan 0.000 0.429 332 A N 2.433 124.864 122.820 -0.649 0.000 2.664 332 A HA 0.240 4.560 4.320 -0.000 0.000 0.338 332 A C -0.469 177.012 177.584 -0.172 0.000 1.280 332 A CA -0.616 50.971 52.037 -0.749 0.000 0.809 332 A CB 0.183 18.339 19.000 -1.407 0.000 1.114 332 A HN 0.666 nan 8.150 nan 0.000 0.479 333 D N 3.490 124.025 120.400 0.225 0.000 2.472 333 D HA 0.077 4.717 4.640 -0.000 0.000 0.248 333 D C -1.416 175.216 176.300 0.552 0.000 1.174 333 D CA -1.285 53.020 54.000 0.509 0.000 0.883 333 D CB 1.127 42.345 40.800 0.697 0.000 1.149 333 D HN 0.202 nan 8.370 nan 0.000 0.488 334 P HA -0.129 nan 4.420 nan 0.000 0.219 334 P C 0.561 177.922 177.300 0.102 0.000 1.146 334 P CA 1.263 64.483 63.100 0.201 0.000 0.808 334 P CB 0.059 31.753 31.700 -0.009 0.000 0.779 335 H N -2.784 116.420 119.070 0.224 0.000 2.457 335 H HA 0.000 4.556 4.556 -0.000 0.000 0.294 335 H C 1.173 176.484 175.328 -0.028 0.000 1.064 335 H CA 1.128 57.209 56.048 0.055 0.000 1.330 335 H CB -0.654 29.118 29.762 0.017 0.000 1.395 335 H HN 0.182 nan 8.280 nan 0.000 0.541 336 F N -2.953 117.191 119.950 0.323 0.000 2.717 336 F HA 0.122 4.649 4.527 -0.000 0.000 0.295 336 F C 0.803 176.684 175.800 0.135 0.000 1.117 336 F CA -0.125 58.003 58.000 0.213 0.000 1.361 336 F CB 0.266 39.392 39.000 0.210 0.000 1.112 336 F HN 0.111 nan 8.300 nan 0.000 0.594 337 W N 0.830 122.289 121.300 0.266 0.000 3.103 337 W HA 0.263 4.923 4.660 -0.000 0.000 0.325 337 W C 0.880 177.508 176.519 0.181 0.000 1.170 337 W CA 0.891 58.361 57.345 0.210 0.000 1.712 337 W CB -0.339 29.236 29.460 0.191 0.000 1.068 337 W HN 0.031 nan 8.180 nan 0.000 0.592 341 G N 0.794 109.766 108.800 0.285 0.000 2.404 341 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 341 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 341 G C 1.322 176.526 174.900 0.506 0.000 1.174 341 G CA 1.349 46.744 45.100 0.492 0.000 0.780 341 G HN 0.274 nan 8.290 nan 0.000 0.537 342 S N -0.278 115.648 115.700 0.377 0.000 2.359 342 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 342 S C 2.503 177.166 174.600 0.106 0.000 1.035 342 S CA 1.688 60.029 58.200 0.234 0.000 1.018 342 S CB -0.335 63.055 63.200 0.318 0.000 0.876 342 S HN 0.116 nan 8.310 nan 0.000 0.448 343 V N 1.727 121.651 119.914 0.015 0.000 2.407 343 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 343 V C 2.621 178.656 176.094 -0.098 0.000 1.055 343 V CA 2.096 64.289 62.300 -0.178 0.000 1.049 343 V CB -0.737 31.013 31.823 -0.121 0.000 0.662 343 V HN 0.452 nan 8.190 nan 0.000 0.455 344 R N -0.396 120.159 120.500 0.092 0.000 2.105 344 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 344 R C 2.213 178.675 176.300 0.269 0.000 1.135 344 R CA 1.669 57.872 56.100 0.171 0.000 0.967 344 R CB -0.316 30.135 30.300 0.253 0.000 0.861 344 R HN 0.452 nan 8.270 nan 0.000 0.442 345 L N 0.171 121.560 121.223 0.277 0.000 2.141 345 L HA 0.015 4.354 4.340 -0.000 0.000 0.209 345 L C 2.114 178.964 176.870 -0.033 0.000 1.094 345 L CA 1.903 56.764 54.840 0.035 0.000 0.763 345 L CB -0.413 41.378 42.059 -0.446 0.000 0.908 345 L HN 0.198 nan 8.230 nan 0.000 0.437 346 A N -1.122 121.554 122.820 -0.240 0.000 1.930 346 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 346 A C 2.191 179.628 177.584 -0.245 0.000 1.175 346 A CA 1.676 53.409 52.037 -0.506 0.000 0.627 346 A CB -0.487 17.742 19.000 -1.284 0.000 0.815 346 A HN 0.624 nan 8.150 nan 0.000 0.443 347 Q N -1.159 118.530 119.800 -0.184 0.000 2.084 347 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 347 Q C 2.058 177.982 176.000 -0.128 0.000 0.978 347 Q CA 1.435 57.160 55.803 -0.131 0.000 0.844 347 Q CB -0.291 28.386 28.738 -0.102 0.000 0.898 347 Q HN 0.572 nan 8.270 nan 0.000 0.426 348 L N 0.101 121.246 121.223 -0.130 0.000 2.056 348 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 348 L C 2.111 178.876 176.870 -0.174 0.000 1.078 348 L CA 1.573 56.252 54.840 -0.269 0.000 0.749 348 L CB -0.566 41.355 42.059 -0.230 0.000 0.901 348 L HN 0.299 nan 8.230 nan 0.000 0.433 349 C N -0.405 118.865 119.300 -0.050 0.000 2.413 349 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 349 C C 2.919 177.939 174.990 0.050 0.000 1.236 349 C CA 1.042 60.082 59.018 0.037 0.000 1.735 349 C CB -1.119 26.671 27.740 0.083 0.000 2.031 349 C HN 0.554 nan 8.230 nan 0.000 0.474 350 R N 1.228 121.731 120.500 0.004 0.000 2.073 350 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 350 R C 1.633 177.965 176.300 0.053 0.000 1.134 350 R CA 1.997 58.107 56.100 0.016 0.000 0.952 350 R CB -0.940 29.345 30.300 -0.025 0.000 0.850 350 R HN 0.514 nan 8.270 nan 0.000 0.433 351 D N -0.878 119.535 120.400 0.022 0.000 2.144 351 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 351 D C 1.061 177.590 176.300 0.382 0.000 0.984 351 D CA 0.997 55.063 54.000 0.110 0.000 0.834 351 D CB -0.158 40.612 40.800 -0.050 0.000 0.955 351 D HN 0.341 nan 8.370 nan 0.000 0.465 352 W N 0.062 121.383 121.300 0.036 0.000 2.966 352 W HA 0.434 5.093 4.660 -0.000 0.000 0.406 352 W C 1.149 177.687 176.519 0.031 0.000 1.027 352 W CA -0.272 57.095 57.345 0.037 0.000 1.930 352 W CB -0.294 29.195 29.460 0.048 0.000 1.144 352 W HN 0.027 nan 8.180 nan 0.000 0.626 353 G N 0.944 109.878 108.800 0.223 0.000 2.147 353 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 353 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 353 G C 0.133 175.103 174.900 0.116 0.000 1.005 353 G CA 0.201 45.382 45.100 0.135 0.000 0.713 353 G HN 0.191 nan 8.290 nan 0.000 0.515 354 L N -0.781 120.519 121.223 0.129 0.000 2.544 354 L HA 0.777 5.117 4.340 -0.000 0.000 0.256 354 L C 0.594 177.501 176.870 0.062 0.000 1.097 354 L CA -0.750 54.142 54.840 0.087 0.000 0.812 354 L CB 1.327 43.441 42.059 0.093 0.000 1.440 354 L HN 0.080 nan 8.230 nan 0.000 0.496 355 T N -0.563 114.007 114.554 0.027 0.000 2.864 355 T HA 0.200 4.550 4.350 -0.000 0.000 0.299 355 T C -1.047 173.666 174.700 0.022 0.000 1.011 355 T CA -0.341 61.774 62.100 0.024 0.000 0.975 355 T CB 0.675 69.526 68.868 -0.028 0.000 0.962 355 T HN 0.417 nan 8.240 nan 0.000 0.448 356 W N 3.333 124.560 121.300 -0.122 0.000 2.202 356 W HA 0.581 5.241 4.660 -0.000 0.000 0.332 356 W C 0.395 176.819 176.519 -0.158 0.000 1.263 356 W CA 0.516 57.767 57.345 -0.157 0.000 1.223 356 W CB 0.588 29.962 29.460 -0.144 0.000 1.128 356 W HN 0.813 nan 8.180 nan 0.000 0.573 357 G N 1.869 110.073 108.800 -0.994 0.000 2.721 357 G HA2 0.537 4.497 3.960 -0.000 0.000 0.296 357 G HA3 0.537 4.497 3.960 -0.000 0.000 0.296 357 G C -1.773 172.223 174.900 -1.507 0.000 1.383 357 G CA -0.748 43.734 45.100 -1.030 0.000 0.788 357 G HN 0.539 nan 8.290 nan 0.000 0.500 358 S N -1.576 113.592 115.700 -0.886 0.000 2.549 358 S HA 0.597 5.067 4.470 -0.000 0.000 0.280 358 S C -1.288 173.162 174.600 -0.251 0.000 1.109 358 S CA -0.736 57.121 58.200 -0.572 0.000 0.905 358 S CB 1.469 64.436 63.200 -0.390 0.000 1.081 358 S HN 0.816 nan 8.310 nan 0.000 0.477 359 H N 1.401 120.388 119.070 -0.139 0.000 2.595 359 H HA 0.765 5.321 4.556 -0.000 0.000 0.346 359 H C -0.564 174.854 175.328 0.150 0.000 1.181 359 H CA -0.175 55.864 56.048 -0.015 0.000 1.242 359 H CB 1.809 31.581 29.762 0.016 0.000 1.652 359 H HN 0.779 nan 8.280 nan 0.000 0.548 360 S N 3.314 118.675 115.700 -0.565 0.000 2.651 360 S HA 0.496 4.966 4.470 -0.000 0.000 0.279 360 S C -1.051 173.496 174.600 -0.089 0.000 1.148 360 S CA -1.107 57.082 58.200 -0.018 0.000 0.837 360 S CB 2.421 65.693 63.200 0.121 0.000 1.138 360 S HN 0.752 nan 8.310 nan 0.000 0.478 361 N N 0.299 119.004 118.700 0.009 0.000 2.469 361 N HA 0.412 5.152 4.740 -0.000 0.000 0.286 361 N C -1.431 173.675 175.510 -0.674 0.000 1.275 361 N CA -0.756 52.038 53.050 -0.427 0.000 0.790 361 N CB 0.981 39.415 38.487 -0.089 0.000 1.446 361 N HN 0.725 nan 8.380 nan 0.000 0.501 362 N N 0.348 118.450 118.700 -0.996 0.000 2.357 362 N HA 0.014 4.754 4.740 -0.000 0.000 0.257 362 N C -0.654 174.458 175.510 -0.664 0.000 1.250 362 N CA 0.878 53.360 53.050 -0.946 0.000 0.862 362 N CB 0.026 37.697 38.487 -1.360 0.000 1.066 362 N HN 0.540 nan 8.380 nan 0.000 0.468 363 H N -0.844 117.985 119.070 -0.402 0.000 2.990 363 H HA 0.530 5.086 4.556 -0.000 0.000 0.336 363 H C -1.284 174.134 175.328 0.149 0.000 1.306 363 H CA -1.005 55.053 56.048 0.016 0.000 1.118 363 H CB 0.331 30.186 29.762 0.154 0.000 1.856 363 H HN 0.240 nan 8.280 nan 0.000 0.538 364 F N 0.196 120.492 119.950 0.576 0.000 2.294 364 F HA 0.167 4.694 4.527 -0.000 0.000 0.319 364 F C 1.533 177.493 175.800 0.267 0.000 1.107 364 F CA -0.222 58.081 58.000 0.506 0.000 1.094 364 F CB 0.539 39.749 39.000 0.349 0.000 1.508 364 F HN 0.797 nan 8.300 nan 0.000 0.506 365 D N -0.701 119.864 120.400 0.275 0.000 2.347 365 D HA -0.064 4.576 4.640 -0.000 0.000 0.215 365 D C 1.743 178.035 176.300 -0.014 0.000 0.976 365 D CA 0.734 54.636 54.000 -0.163 0.000 0.884 365 D CB -0.910 39.827 40.800 -0.105 0.000 0.915 365 D HN 0.195 nan 8.370 nan 0.000 0.526 366 V N 0.756 120.733 119.914 0.105 0.000 2.270 366 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 366 V C 2.633 178.741 176.094 0.024 0.000 1.043 366 V CA 1.753 64.086 62.300 0.055 0.000 1.014 366 V CB -0.686 31.173 31.823 0.060 0.000 0.645 366 V HN 0.199 nan 8.190 nan 0.000 0.447 367 S N 0.009 115.750 115.700 0.069 0.000 2.383 367 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 367 S C 1.882 176.378 174.600 -0.174 0.000 1.030 367 S CA 1.665 59.823 58.200 -0.069 0.000 1.002 367 S CB -0.430 62.740 63.200 -0.049 0.000 0.829 367 S HN 0.431 nan 8.310 nan 0.000 0.467 368 L N 1.832 123.028 121.223 -0.045 0.000 2.012 368 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 368 L C 1.305 178.191 176.870 0.026 0.000 1.073 368 L CA 1.493 56.334 54.840 0.001 0.000 0.748 368 L CB -1.214 40.669 42.059 -0.292 0.000 0.891 368 L HN 0.250 nan 8.230 nan 0.000 0.431 372 T N 0.053 114.734 114.554 0.212 0.000 2.746 372 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 372 T C 1.644 176.333 174.700 -0.019 0.000 1.039 372 T CA 1.942 64.079 62.100 0.062 0.000 1.142 372 T CB -0.311 68.533 68.868 -0.039 0.000 0.866 372 T HN 0.288 nan 8.240 nan 0.000 0.444 373 H N 0.637 119.727 119.070 0.032 0.000 2.363 373 H HA 0.165 4.721 4.556 -0.000 0.000 0.301 373 H C 2.661 177.983 175.328 -0.009 0.000 1.074 373 H CA 1.262 57.308 56.048 -0.005 0.000 1.354 373 H CB -0.345 29.398 29.762 -0.032 0.000 1.397 373 H HN 0.378 nan 8.280 nan 0.000 0.516 374 A N 1.423 124.325 122.820 0.137 0.000 1.865 374 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 374 A C 2.680 180.253 177.584 -0.019 0.000 1.191 374 A CA 1.949 54.031 52.037 0.075 0.000 0.623 374 A CB -0.941 18.157 19.000 0.164 0.000 0.826 374 A HN 0.429 nan 8.150 nan 0.000 0.444 375 A N -0.437 122.456 122.820 0.122 0.000 2.019 375 A HA 0.198 4.518 4.320 -0.000 0.000 0.219 375 A C 2.393 179.945 177.584 -0.054 0.000 1.164 375 A CA 1.890 53.978 52.037 0.085 0.000 0.644 375 A CB -0.851 18.338 19.000 0.316 0.000 0.805 375 A HN 1.114 nan 8.150 nan 0.000 0.449 376 A N -0.612 122.183 122.820 -0.042 0.000 2.067 376 A HA 0.296 4.615 4.320 -0.000 0.000 0.219 376 A C 2.052 179.582 177.584 -0.091 0.000 1.158 376 A CA 1.555 53.550 52.037 -0.068 0.000 0.661 376 A CB -0.499 18.445 19.000 -0.094 0.000 0.801 376 A HN 1.057 nan 8.150 nan 0.000 0.452 377 A N -1.027 121.720 122.820 -0.122 0.000 2.345 377 A HA 0.638 4.958 4.320 -0.000 0.000 0.225 377 A C 1.010 178.439 177.584 -0.257 0.000 1.243 377 A CA 0.514 52.464 52.037 -0.145 0.000 0.875 377 A CB -0.508 18.429 19.000 -0.105 0.000 0.929 377 A HN 0.824 nan 8.150 nan 0.000 0.502 378 A N 1.769 124.368 122.820 -0.369 0.000 2.310 378 A HA 0.616 4.936 4.320 -0.000 0.000 0.300 378 A C -2.667 174.753 177.584 -0.272 0.000 1.269 378 A CA -1.430 50.289 52.037 -0.529 0.000 0.909 378 A CB -0.106 18.305 19.000 -0.982 0.000 1.144 378 A HN 0.217 nan 8.150 nan 0.000 0.540 379 P HA 0.453 nan 4.420 nan 0.000 0.274 379 P C 0.996 178.251 177.300 -0.074 0.000 1.237 379 P CA 1.295 64.326 63.100 -0.115 0.000 0.793 379 P CB 0.769 32.410 31.700 -0.099 0.000 0.977 380 G N 0.796 109.574 108.800 -0.037 0.000 2.553 380 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.242 380 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.242 380 G C -0.798 174.105 174.900 0.005 0.000 1.277 380 G CA -0.272 44.822 45.100 -0.009 0.000 0.910 380 G HN 0.618 nan 8.290 nan 0.000 0.576 381 T N 1.511 116.079 114.554 0.024 0.000 2.744 381 T HA 0.573 4.923 4.350 -0.000 0.000 0.291 381 T C 0.672 175.407 174.700 0.059 0.000 0.957 381 T CA 0.522 62.643 62.100 0.035 0.000 1.002 381 T CB 0.572 69.460 68.868 0.033 0.000 0.919 381 T HN 1.001 nan 8.240 nan 0.000 0.468 382 I N 0.028 120.645 120.570 0.078 0.000 2.982 382 I HA 0.772 4.942 4.170 -0.000 0.000 0.312 382 I C 0.203 176.363 176.117 0.071 0.000 1.041 382 I CA -0.863 60.517 61.300 0.133 0.000 1.053 382 I CB 1.961 40.112 38.000 0.251 0.000 1.248 382 I HN 0.359 nan 8.210 nan 0.000 0.471 383 T N 2.033 116.603 114.554 0.026 0.000 2.934 383 T HA 0.626 4.976 4.350 -0.000 0.000 0.283 383 T C 0.120 174.809 174.700 -0.019 0.000 1.005 383 T CA -0.297 61.791 62.100 -0.020 0.000 1.041 383 T CB 0.972 69.770 68.868 -0.117 0.000 1.042 383 T HN 0.885 nan 8.240 nan 0.000 0.505 384 A N 3.843 126.657 122.820 -0.010 0.000 2.548 384 A HA 0.379 4.699 4.320 -0.000 0.000 0.247 384 A C 0.634 178.167 177.584 -0.085 0.000 1.067 384 A CA -0.201 51.819 52.037 -0.028 0.000 0.757 384 A CB -0.820 18.156 19.000 -0.039 0.000 0.996 384 A HN 0.894 nan 8.150 nan 0.000 0.504 385 I N -0.120 120.396 120.570 -0.089 0.000 2.532 385 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 385 I C -0.566 175.423 176.117 -0.214 0.000 1.014 385 I CA -0.933 60.258 61.300 -0.180 0.000 1.340 385 I CB 0.731 38.630 38.000 -0.168 0.000 1.422 385 I HN 0.446 nan 8.210 nan 0.000 0.528 386 D N 3.169 123.402 120.400 -0.278 0.000 2.443 386 D HA 0.285 4.925 4.640 -0.000 0.000 0.239 386 D C -0.045 176.109 176.300 -0.243 0.000 1.136 386 D CA 0.509 54.354 54.000 -0.258 0.000 0.879 386 D CB 1.013 41.669 40.800 -0.239 0.000 1.195 386 D HN 0.749 nan 8.370 nan 0.000 0.443 387 T N 0.329 114.872 114.554 -0.019 0.000 2.889 387 T HA 0.265 4.615 4.350 -0.000 0.000 0.315 387 T C -0.412 174.500 174.700 0.353 0.000 1.291 387 T CA -0.593 61.629 62.100 0.203 0.000 1.028 387 T CB 0.763 69.777 68.868 0.243 0.000 1.235 387 T HN 0.341 nan 8.240 nan 0.000 0.491 388 H N 1.891 121.170 119.070 0.349 0.000 2.529 388 H HA 0.292 4.848 4.556 -0.000 0.000 0.277 388 H C 1.274 176.684 175.328 0.138 0.000 1.004 388 H CA -0.072 56.111 56.048 0.225 0.000 1.167 388 H CB 0.202 29.962 29.762 -0.003 0.000 1.445 388 H HN 0.580 nan 8.280 nan 0.000 0.554 389 W N 1.750 123.048 121.300 -0.004 0.000 2.350 389 W HA -0.186 4.473 4.660 -0.000 0.000 0.289 389 W C 1.332 177.794 176.519 -0.096 0.000 1.215 389 W CA 1.414 58.718 57.345 -0.069 0.000 1.236 389 W CB 0.086 29.593 29.460 0.080 0.000 1.130 389 W HN 0.358 nan 8.180 nan 0.000 0.541 390 I N -2.652 117.760 120.570 -0.263 0.000 2.756 390 I HA -0.179 3.991 4.170 -0.000 0.000 0.262 390 I C 1.565 177.569 176.117 -0.189 0.000 1.225 390 I CA 1.280 62.317 61.300 -0.437 0.000 1.472 390 I CB -1.153 36.447 38.000 -0.666 0.000 1.094 390 I HN -0.094 nan 8.210 nan 0.000 0.454 391 W N 0.843 122.135 121.300 -0.013 0.000 2.863 391 W HA 0.106 4.766 4.660 -0.000 0.000 0.258 391 W C 2.188 178.549 176.519 -0.262 0.000 1.298 391 W CA -0.060 57.219 57.345 -0.110 0.000 1.451 391 W CB 0.021 29.372 29.460 -0.182 0.000 1.107 391 W HN 0.139 nan 8.180 nan 0.000 0.641 392 Q N -0.404 119.253 119.800 -0.239 0.000 2.369 392 Q HA 0.040 4.380 4.340 -0.000 0.000 0.254 392 Q C 0.832 176.408 176.000 -0.708 0.000 0.858 392 Q CA 0.194 55.779 55.803 -0.363 0.000 0.961 392 Q CB 0.015 28.614 28.738 -0.232 0.000 1.119 392 Q HN -0.069 nan 8.270 nan 0.000 0.538 393 E N 0.419 119.894 120.200 -1.208 0.000 2.529 393 E HA 0.058 4.408 4.350 -0.000 0.000 0.259 393 E C 0.506 176.810 176.600 -0.493 0.000 0.966 393 E CA 1.363 57.070 56.400 -1.156 0.000 0.937 393 E CB 0.138 29.229 29.700 -1.016 0.000 0.923 393 E HN 0.489 nan 8.360 nan 0.000 0.468 394 G N 4.531 113.208 108.800 -0.206 0.000 2.199 394 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 394 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 394 G C 0.615 175.387 174.900 -0.213 0.000 0.982 394 G CA 0.530 45.572 45.100 -0.097 0.000 0.632 394 G HN 0.631 nan 8.290 nan 0.000 0.529 395 D N -0.210 120.042 120.400 -0.247 0.000 2.562 395 D HA 0.573 5.213 4.640 -0.000 0.000 0.246 395 D C 0.409 176.720 176.300 0.019 0.000 1.347 395 D CA 1.185 55.103 54.000 -0.137 0.000 0.800 395 D CB 0.545 41.207 40.800 -0.231 0.000 1.111 395 D HN 1.164 nan 8.370 nan 0.000 0.508 396 A N 0.592 123.470 122.820 0.097 0.000 2.513 396 A HA 0.752 5.072 4.320 -0.000 0.000 0.296 396 A C -1.097 176.769 177.584 0.470 0.000 1.052 396 A CA -0.794 51.440 52.037 0.328 0.000 0.714 396 A CB 1.375 20.564 19.000 0.315 0.000 1.279 396 A HN 0.052 nan 8.150 nan 0.000 0.397 397 R N 2.808 123.594 120.500 0.478 0.000 2.572 397 R HA 0.478 4.818 4.340 -0.000 0.000 0.273 397 R C -1.352 175.100 176.300 0.253 0.000 1.168 397 R CA -0.594 55.753 56.100 0.411 0.000 1.021 397 R CB 0.758 31.239 30.300 0.302 0.000 1.249 397 R HN 0.647 nan 8.270 nan 0.000 0.423 398 L N 1.890 123.234 121.223 0.202 0.000 2.672 398 L HA 0.231 4.571 4.340 -0.000 0.000 0.236 398 L C 0.759 177.660 176.870 0.052 0.000 1.092 398 L CA 0.212 55.078 54.840 0.043 0.000 0.887 398 L CB 1.121 43.135 42.059 -0.076 0.000 1.168 398 L HN 0.719 nan 8.230 nan 0.000 0.502 399 T N -3.833 110.780 114.554 0.097 0.000 2.949 399 T HA 0.355 4.705 4.350 -0.000 0.000 0.287 399 T C 0.995 175.746 174.700 0.084 0.000 1.034 399 T CA -0.705 61.438 62.100 0.072 0.000 1.018 399 T CB 2.072 70.980 68.868 0.067 0.000 1.135 399 T HN -0.041 nan 8.240 nan 0.000 0.532 400 R N 0.191 120.729 120.500 0.063 0.000 2.081 400 R HA 0.061 4.401 4.340 -0.000 0.000 0.235 400 R C 0.531 176.881 176.300 0.083 0.000 1.131 400 R CA 1.184 57.323 56.100 0.065 0.000 0.960 400 R CB 0.002 30.329 30.300 0.046 0.000 0.856 400 R HN 0.682 nan 8.270 nan 0.000 0.436 401 E N 0.521 120.772 120.200 0.084 0.000 2.580 401 E HA 0.247 4.597 4.350 -0.000 0.000 0.248 401 E C -2.546 174.120 176.600 0.110 0.000 1.018 401 E CA -1.853 54.605 56.400 0.097 0.000 0.775 401 E CB 1.960 31.703 29.700 0.073 0.000 1.378 401 E HN -0.005 nan 8.360 nan 0.000 0.401 402 P HA -0.060 nan 4.420 nan 0.000 0.265 402 P C -0.395 176.982 177.300 0.128 0.000 1.187 402 P CA -0.328 62.869 63.100 0.162 0.000 0.766 402 P CB 0.430 32.335 31.700 0.341 0.000 0.820 403 L N 3.253 124.506 121.223 0.051 0.000 2.506 403 L HA 0.010 4.350 4.340 -0.000 0.000 0.281 403 L C 1.029 177.966 176.870 0.112 0.000 1.228 403 L CA 0.964 55.831 54.840 0.044 0.000 0.850 403 L CB -0.577 41.474 42.059 -0.014 0.000 1.110 403 L HN 0.343 nan 8.230 nan 0.000 0.496 404 K N 3.620 124.093 120.400 0.121 0.000 2.164 404 K HA 0.558 4.878 4.320 -0.000 0.000 0.258 404 K C -0.765 175.918 176.600 0.139 0.000 0.951 404 K CA -0.650 55.748 56.287 0.183 0.000 0.844 404 K CB 1.648 34.233 32.500 0.142 0.000 1.099 404 K HN 0.376 nan 8.250 nan 0.000 0.435 405 I N 3.029 123.720 120.570 0.202 0.000 2.301 405 I HA 0.155 4.325 4.170 -0.000 0.000 0.292 405 I C -0.625 175.496 176.117 0.006 0.000 1.046 405 I CA -0.727 60.622 61.300 0.081 0.000 1.282 405 I CB 0.855 38.884 38.000 0.048 0.000 1.409 405 I HN 0.131 nan 8.210 nan 0.000 0.484 406 V N 4.887 124.771 119.914 -0.050 0.000 2.531 406 V HA 0.495 4.615 4.120 -0.000 0.000 0.301 406 V C 0.819 176.850 176.094 -0.104 0.000 1.034 406 V CA -0.592 61.664 62.300 -0.073 0.000 0.865 406 V CB 1.455 33.256 31.823 -0.036 0.000 0.995 406 V HN 0.999 nan 8.190 nan 0.000 0.424 407 G N 3.251 111.973 108.800 -0.131 0.000 2.321 407 G HA2 0.036 3.996 3.960 -0.000 0.000 0.287 407 G HA3 0.036 3.996 3.960 -0.000 0.000 0.287 407 G C 1.169 175.974 174.900 -0.157 0.000 1.018 407 G CA 0.821 45.846 45.100 -0.124 0.000 0.855 407 G HN 2.464 nan 8.290 nan 0.000 0.507 408 G N -2.208 106.424 108.800 -0.279 0.000 2.143 408 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.248 408 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.248 408 G C 0.087 174.910 174.900 -0.128 0.000 0.991 408 G CA 1.199 46.106 45.100 -0.321 0.000 0.689 408 G HN 1.238 nan 8.290 nan 0.000 0.522 409 Q N -1.423 118.316 119.800 -0.103 0.000 2.456 409 Q HA 0.657 4.997 4.340 -0.000 0.000 0.283 409 Q C -1.000 174.985 176.000 -0.026 0.000 1.084 409 Q CA -0.977 54.803 55.803 -0.039 0.000 0.801 409 Q CB 3.126 31.845 28.738 -0.031 0.000 1.434 409 Q HN 0.197 nan 8.270 nan 0.000 0.419 410 V N 1.128 121.038 119.914 -0.006 0.000 2.409 410 V HA 0.559 4.679 4.120 -0.000 0.000 0.291 410 V C -0.374 175.706 176.094 -0.024 0.000 1.020 410 V CA -0.688 61.609 62.300 -0.004 0.000 0.848 410 V CB 1.377 33.204 31.823 0.006 0.000 0.990 410 V HN 0.870 nan 8.190 nan 0.000 0.430 411 A N 4.693 127.498 122.820 -0.025 0.000 2.388 411 A HA 0.582 4.902 4.320 -0.000 0.000 0.257 411 A C 0.039 177.582 177.584 -0.068 0.000 1.095 411 A CA -0.265 51.749 52.037 -0.038 0.000 0.791 411 A CB 0.470 19.455 19.000 -0.024 0.000 1.029 411 A HN 0.739 nan 8.150 nan 0.000 0.489 412 V N 4.820 124.676 119.914 -0.097 0.000 2.529 412 V HA 0.120 4.240 4.120 -0.000 0.000 0.292 412 V C -1.763 174.278 176.094 -0.087 0.000 1.028 412 V CA -0.746 61.456 62.300 -0.164 0.000 1.074 412 V CB 0.142 31.857 31.823 -0.179 0.000 0.958 412 V HN 0.810 nan 8.190 nan 0.000 0.481 413 P HA 0.078 nan 4.420 nan 0.000 0.268 413 P C 0.848 178.157 177.300 0.015 0.000 1.208 413 P CA -0.144 62.958 63.100 0.003 0.000 0.777 413 P CB 0.644 32.375 31.700 0.052 0.000 0.875 414 E N 1.553 121.760 120.200 0.012 0.000 2.072 414 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 414 E C 0.328 176.936 176.600 0.013 0.000 0.982 414 E CA 0.868 57.273 56.400 0.009 0.000 0.803 414 E CB -0.154 29.549 29.700 0.004 0.000 0.755 414 E HN 0.512 nan 8.360 nan 0.000 0.453 415 R N 2.703 123.211 120.500 0.013 0.000 2.640 415 R HA 0.095 4.435 4.340 -0.000 0.000 0.270 415 R C -2.001 174.301 176.300 0.002 0.000 1.024 415 R CA -1.043 55.056 56.100 -0.001 0.000 1.085 415 R CB -0.631 29.666 30.300 -0.006 0.000 0.963 415 R HN 0.042 nan 8.270 nan 0.000 0.426 416 P HA 0.034 nan 4.420 nan 0.000 0.275 416 P C 0.646 177.900 177.300 -0.077 0.000 1.270 416 P CA 0.291 63.366 63.100 -0.041 0.000 0.791 416 P CB 0.402 32.068 31.700 -0.058 0.000 1.089 417 G N -0.438 108.294 108.800 -0.113 0.000 2.547 417 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.271 417 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.271 417 G C 0.841 175.564 174.900 -0.294 0.000 1.209 417 G CA 0.260 45.253 45.100 -0.180 0.000 0.959 417 G HN 0.490 nan 8.290 nan 0.000 0.563 418 L N 1.991 123.050 121.223 -0.273 0.000 2.465 418 L HA 0.295 4.635 4.340 -0.000 0.000 0.224 418 L C 2.415 179.300 176.870 0.026 0.000 1.145 418 L CA 1.251 55.917 54.840 -0.291 0.000 0.834 418 L CB -0.568 41.396 42.059 -0.159 0.000 0.944 418 L HN 2.088 nan 8.230 nan 0.000 0.451 419 G N 1.260 110.062 108.800 0.003 0.000 2.147 419 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 419 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 419 G C 0.180 175.098 174.900 0.030 0.000 1.005 419 G CA 0.543 45.672 45.100 0.048 0.000 0.713 419 G HN 0.474 nan 8.290 nan 0.000 0.515 420 I N -3.818 116.754 120.570 0.004 0.000 3.002 420 I HA 0.953 5.123 4.170 -0.000 0.000 0.310 420 I C -0.601 175.511 176.117 -0.007 0.000 1.087 420 I CA -1.508 59.796 61.300 0.008 0.000 1.017 420 I CB 2.454 40.461 38.000 0.012 0.000 1.226 420 I HN 0.052 nan 8.210 nan 0.000 0.443 421 E N 2.847 123.050 120.200 0.004 0.000 2.260 421 E HA 0.373 4.723 4.350 -0.000 0.000 0.266 421 E C -1.596 175.008 176.600 0.007 0.000 0.887 421 E CA -0.869 55.530 56.400 -0.001 0.000 0.777 421 E CB 2.015 31.716 29.700 0.001 0.000 1.205 421 E HN 0.578 nan 8.360 nan 0.000 0.414 422 L N 3.644 124.866 121.223 -0.003 0.000 2.514 422 L HA 0.070 4.410 4.340 -0.000 0.000 0.280 422 L C 0.444 177.317 176.870 0.005 0.000 1.223 422 L CA 1.069 55.906 54.840 -0.004 0.000 0.864 422 L CB 0.374 42.421 42.059 -0.021 0.000 1.118 422 L HN 0.652 nan 8.230 nan 0.000 0.494 426 Q N 0.540 120.350 119.800 0.016 0.000 2.079 426 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 426 Q C 2.186 178.176 176.000 -0.016 0.000 0.974 426 Q CA 1.939 57.754 55.803 0.019 0.000 0.840 426 Q CB -0.424 28.337 28.738 0.039 0.000 0.898 426 Q HN 0.519 nan 8.270 nan 0.000 0.430 427 V N 1.445 121.335 119.914 -0.039 0.000 2.287 427 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 427 V C 2.143 178.217 176.094 -0.033 0.000 1.053 427 V CA 1.989 64.242 62.300 -0.078 0.000 1.027 427 V CB -0.513 31.258 31.823 -0.087 0.000 0.646 427 V HN 0.386 nan 8.190 nan 0.000 0.447 428 E N 0.067 120.264 120.200 -0.004 0.000 2.110 428 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 428 E C 2.295 178.926 176.600 0.052 0.000 0.988 428 E CA 1.306 57.730 56.400 0.041 0.000 0.804 428 E CB -0.343 29.374 29.700 0.028 0.000 0.745 428 E HN 0.611 nan 8.360 nan 0.000 0.458 429 A N 1.175 124.009 122.820 0.024 0.000 1.930 429 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 429 A C 2.324 179.915 177.584 0.011 0.000 1.175 429 A CA 1.542 53.590 52.037 0.017 0.000 0.627 429 A CB -0.461 18.552 19.000 0.023 0.000 0.815 429 A HN 0.291 nan 8.150 nan 0.000 0.443 430 A N -1.191 121.630 122.820 0.002 0.000 1.968 430 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 430 A C 1.976 179.569 177.584 0.015 0.000 1.169 430 A CA 1.844 53.872 52.037 -0.015 0.000 0.638 430 A CB -0.731 18.193 19.000 -0.126 0.000 0.812 430 A HN 0.728 nan 8.150 nan 0.000 0.446 431 H N 0.360 119.388 119.070 -0.070 0.000 2.326 431 H HA 0.058 4.614 4.556 -0.000 0.000 0.301 431 H C 2.156 177.495 175.328 0.019 0.000 1.081 431 H CA 1.834 57.858 56.048 -0.040 0.000 1.334 431 H CB -0.377 29.343 29.762 -0.070 0.000 1.385 431 H HN 0.347 nan 8.280 nan 0.000 0.504 432 A N 0.678 123.428 122.820 -0.117 0.000 1.917 432 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 432 A C 2.441 179.934 177.584 -0.152 0.000 1.182 432 A CA 1.826 53.768 52.037 -0.157 0.000 0.633 432 A CB -1.062 17.899 19.000 -0.065 0.000 0.819 432 A HN 0.488 nan 8.150 nan 0.000 0.448 433 L N -1.767 119.392 121.223 -0.107 0.000 2.046 433 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 433 L C 2.298 179.047 176.870 -0.201 0.000 1.077 433 L CA 2.384 57.131 54.840 -0.156 0.000 0.747 433 L CB -0.953 41.037 42.059 -0.114 0.000 0.896 433 L HN 0.529 nan 8.230 nan 0.000 0.432 434 Y N 0.518 120.676 120.300 -0.235 0.000 2.165 434 Y HA -0.318 4.232 4.550 -0.000 0.000 0.286 434 Y C 2.444 178.205 175.900 -0.232 0.000 1.155 434 Y CA 2.234 60.205 58.100 -0.215 0.000 1.164 434 Y CB -0.154 38.224 38.460 -0.138 0.000 0.978 434 Y HN 0.184 nan 8.280 nan 0.000 0.513 435 K N -0.226 120.075 120.400 -0.165 0.000 2.152 435 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 435 K C 1.984 178.440 176.600 -0.240 0.000 1.048 435 K CA 1.544 57.707 56.287 -0.208 0.000 0.933 435 K CB -0.089 32.282 32.500 -0.216 0.000 0.721 435 K HN 0.369 nan 8.250 nan 0.000 0.447 436 E N -0.019 120.029 120.200 -0.253 0.000 2.112 436 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 436 E C 1.993 178.409 176.600 -0.308 0.000 0.979 436 E CA 1.473 57.726 56.400 -0.245 0.000 0.814 436 E CB 0.361 29.923 29.700 -0.230 0.000 0.762 436 E HN 0.285 nan 8.360 nan 0.000 0.460 437 V N -3.239 116.419 119.914 -0.427 0.000 3.612 437 V HA 0.416 4.536 4.120 -0.000 0.000 0.268 437 V C 1.091 176.930 176.094 -0.424 0.000 1.365 437 V CA 0.483 62.510 62.300 -0.456 0.000 1.044 437 V CB 0.356 31.696 31.823 -0.804 0.000 0.820 437 V HN 0.027 nan 8.190 nan 0.000 0.444 438 G N -0.300 108.115 108.800 -0.642 0.000 2.509 438 G HA2 0.498 4.458 3.960 -0.000 0.000 0.269 438 G HA3 0.498 4.458 3.960 -0.000 0.000 0.269 438 G C 1.027 175.580 174.900 -0.579 0.000 1.416 438 G CA -0.088 44.522 45.100 -0.818 0.000 1.052 438 G HN 1.440 nan 8.290 nan 0.000 0.542 439 G N -2.502 106.021 108.800 -0.462 0.000 2.213 439 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.236 439 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.236 439 G C 0.410 175.263 174.900 -0.079 0.000 0.991 439 G CA 0.777 45.767 45.100 -0.183 0.000 0.629 439 G HN 1.127 nan 8.290 nan 0.000 0.517 440 T N 1.340 115.841 114.554 -0.087 0.000 2.829 440 T HA 0.731 5.081 4.350 -0.000 0.000 0.280 440 T C 0.508 175.201 174.700 -0.012 0.000 0.999 440 T CA 0.410 62.488 62.100 -0.037 0.000 0.983 440 T CB 1.760 70.605 68.868 -0.039 0.000 0.968 440 T HN 1.367 nan 8.240 nan 0.000 0.446 441 A N 2.964 125.788 122.820 0.007 0.000 2.483 441 A HA 0.339 4.659 4.320 -0.000 0.000 0.238 441 A C 0.728 178.320 177.584 0.013 0.000 1.070 441 A CA -0.246 51.802 52.037 0.019 0.000 0.770 441 A CB 0.007 19.020 19.000 0.022 0.000 1.008 441 A HN 0.891 nan 8.150 nan 0.000 0.497 442 R N 0.837 121.346 120.500 0.016 0.000 2.537 442 R HA 0.072 4.412 4.340 -0.000 0.000 0.281 442 R C -1.229 175.068 176.300 -0.004 0.000 0.988 442 R CA 0.649 56.749 56.100 0.000 0.000 1.077 442 R CB 0.201 30.494 30.300 -0.011 0.000 0.932 442 R HN 0.703 nan 8.270 nan 0.000 0.409 443 D N 2.974 123.372 120.400 -0.003 0.000 2.323 443 D HA 0.121 4.761 4.640 -0.000 0.000 0.242 443 D C -0.706 175.605 176.300 0.019 0.000 1.347 443 D CA -0.521 53.485 54.000 0.011 0.000 0.988 443 D CB 1.138 41.954 40.800 0.026 0.000 1.314 443 D HN 0.488 nan 8.370 nan 0.000 0.564 444 D N 1.824 122.229 120.400 0.009 0.000 2.348 444 D HA 0.002 4.641 4.640 -0.000 0.000 0.216 444 D C 1.841 178.133 176.300 -0.013 0.000 0.970 444 D CA 0.632 54.634 54.000 0.003 0.000 0.889 444 D CB 0.267 41.072 40.800 0.008 0.000 0.912 444 D HN 0.499 nan 8.370 nan 0.000 0.524 445 A N 0.181 123.052 122.820 0.086 0.000 2.014 445 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 445 A C 2.362 180.012 177.584 0.110 0.000 1.163 445 A CA 0.678 52.828 52.037 0.188 0.000 0.652 445 A CB -0.398 18.815 19.000 0.356 0.000 0.808 445 A HN 0.142 nan 8.150 nan 0.000 0.449 446 V N 0.216 120.185 119.914 0.093 0.000 2.261 446 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 446 V C 2.038 178.243 176.094 0.185 0.000 1.047 446 V CA 1.225 63.593 62.300 0.113 0.000 1.015 446 V CB -1.457 30.430 31.823 0.107 0.000 0.642 446 V HN 0.639 nan 8.190 nan 0.000 0.446 450 Y N 1.098 121.401 120.300 0.005 0.000 2.293 450 Y HA -0.028 4.522 4.550 -0.000 0.000 0.291 450 Y C 2.058 177.968 175.900 0.016 0.000 1.137 450 Y CA 1.349 59.459 58.100 0.017 0.000 1.202 450 Y CB 0.092 38.565 38.460 0.021 0.000 0.990 450 Y HN 0.004 nan 8.280 nan 0.000 0.537 451 L N -1.418 119.891 121.223 0.143 0.000 2.202 451 L HA 0.050 4.390 4.340 -0.000 0.000 0.205 451 L C -0.008 176.930 176.870 0.113 0.000 1.083 451 L CA 0.449 55.356 54.840 0.113 0.000 0.790 451 L CB -0.010 42.101 42.059 0.086 0.000 0.942 451 L HN -0.156 nan 8.230 nan 0.000 0.452 452 V N 0.771 120.723 119.914 0.064 0.000 2.385 452 V HA 0.288 4.408 4.120 -0.000 0.000 0.277 452 V C -2.429 173.744 176.094 0.131 0.000 1.012 452 V CA -1.433 60.938 62.300 0.117 0.000 0.832 452 V CB 1.182 33.093 31.823 0.147 0.000 1.028 452 V HN -0.043 nan 8.190 nan 0.000 0.436 453 P HA 0.232 nan 4.420 nan 0.000 0.264 453 P C 1.070 178.416 177.300 0.078 0.000 1.193 453 P CA 1.305 64.440 63.100 0.058 0.000 0.763 453 P CB 0.708 32.428 31.700 0.034 0.000 0.810 454 G N 1.673 110.516 108.800 0.072 0.000 2.148 454 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 454 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 454 G C -0.064 174.889 174.900 0.090 0.000 0.981 454 G CA -0.446 44.689 45.100 0.059 0.000 0.670 454 G HN 0.546 nan 8.290 nan 0.000 0.528 455 W N 1.812 123.094 121.300 -0.030 0.000 2.314 455 W HA 0.458 5.118 4.660 -0.000 0.000 0.339 455 W C 0.318 176.831 176.519 -0.011 0.000 1.293 455 W CA 1.439 58.763 57.345 -0.034 0.000 1.288 455 W CB 0.527 29.952 29.460 -0.058 0.000 1.186 455 W HN 0.147 nan 8.180 nan 0.000 0.566 456 T N 6.918 120.962 114.554 -0.851 0.000 2.893 456 T HA 0.144 4.494 4.350 -0.000 0.000 0.293 456 T C -1.235 172.597 174.700 -1.446 0.000 1.027 456 T CA -0.519 61.095 62.100 -0.811 0.000 0.988 456 T CB 0.923 69.559 68.868 -0.388 0.000 1.043 456 T HN 0.238 nan 8.240 nan 0.000 0.461 457 Y N 2.705 122.343 120.300 -1.102 0.000 2.511 457 Y HA 0.381 4.931 4.550 -0.000 0.000 0.332 457 Y C -0.100 175.572 175.900 -0.381 0.000 1.177 457 Y CA -0.117 57.558 58.100 -0.709 0.000 1.422 457 Y CB 0.500 38.862 38.460 -0.163 0.000 1.271 457 Y HN 0.495 nan 8.280 nan 0.000 0.550 458 D N 7.827 127.647 120.400 -0.966 0.000 2.736 458 D HA 0.287 4.927 4.640 -0.000 0.000 0.243 458 D C -2.386 173.426 176.300 -0.813 0.000 1.304 458 D CA -2.273 51.261 54.000 -0.776 0.000 0.934 458 D CB 2.274 42.830 40.800 -0.408 0.000 1.382 458 D HN 0.285 nan 8.370 nan 0.000 0.571 459 P HA -0.050 nan 4.420 nan 0.000 0.221 459 P C 0.447 177.651 177.300 -0.161 0.000 1.145 459 P CA 0.867 63.747 63.100 -0.366 0.000 0.795 459 P CB 0.376 31.989 31.700 -0.146 0.000 0.775 460 K N -0.900 119.409 120.400 -0.152 0.000 2.618 460 K HA 0.224 4.544 4.320 -0.000 0.000 0.207 460 K C 0.249 176.839 176.600 -0.017 0.000 1.058 460 K CA -0.125 56.133 56.287 -0.049 0.000 1.086 460 K CB 1.018 33.501 32.500 -0.028 0.000 0.827 460 K HN 0.105 nan 8.250 nan 0.000 0.481 461 R N 1.682 122.156 120.500 -0.045 0.000 2.510 461 R HA 0.291 4.631 4.340 -0.000 0.000 0.294 461 R C -2.991 173.346 176.300 0.061 0.000 1.056 461 R CA -1.616 54.489 56.100 0.009 0.000 0.918 461 R CB 1.695 31.968 30.300 -0.046 0.000 1.187 461 R HN -0.169 nan 8.270 nan 0.000 0.437 462 P HA -0.076 nan 4.420 nan 0.000 0.264 462 P C 0.688 178.107 177.300 0.199 0.000 1.179 462 P CA 0.397 63.601 63.100 0.172 0.000 0.763 462 P CB 0.806 32.632 31.700 0.209 0.000 0.806 463 S N 1.732 117.573 115.700 0.236 0.000 2.419 463 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 463 S C 1.315 176.028 174.600 0.189 0.000 1.019 463 S CA 1.273 59.674 58.200 0.335 0.000 0.982 463 S CB -1.070 62.231 63.200 0.168 0.000 0.789 463 S HN 0.330 nan 8.310 nan 0.000 0.490 464 F N 2.524 122.584 119.950 0.183 0.000 2.765 464 F HA 0.458 4.985 4.527 -0.000 0.000 0.302 464 F C 1.660 177.520 175.800 0.101 0.000 1.111 464 F CA 0.221 58.295 58.000 0.123 0.000 1.359 464 F CB 0.048 39.058 39.000 0.016 0.000 1.097 464 F HN 0.550 nan 8.300 nan 0.000 0.577 465 G N 0.000 108.941 108.800 0.236 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 45.190 45.100 0.149 0.000 0.502 465 G HN 0.000 nan 8.290 nan 0.000 0.925