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 1ntm_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.626 174.600 0.043 0.000 1.055 1 S CA 0.000 58.235 58.200 0.058 0.000 1.107 1 S CB 0.000 63.238 63.200 0.064 0.000 0.593 2 D N 1.224 121.645 120.400 0.035 0.000 3.091 2 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 2 D C -0.529 175.784 176.300 0.021 0.000 1.129 2 D CA 1.595 55.611 54.000 0.027 0.000 0.913 2 D CB -1.383 39.434 40.800 0.028 0.000 1.101 2 D HN 0.544 nan 8.370 nan 0.000 0.426 3 L N -0.703 120.528 121.223 0.015 0.000 2.424 3 L HA 0.688 5.028 4.340 -0.000 0.000 0.258 3 L C 0.068 176.924 176.870 -0.023 0.000 0.995 3 L CA -0.757 54.085 54.840 0.004 0.000 0.821 3 L CB 2.777 44.843 42.059 0.012 0.000 1.383 3 L HN -0.157 nan 8.230 nan 0.000 0.410 4 E N 1.054 121.218 120.200 -0.059 0.000 2.447 4 E HA 0.578 4.928 4.350 -0.000 0.000 0.279 4 E C -1.972 174.496 176.600 -0.221 0.000 1.053 4 E CA -0.813 55.503 56.400 -0.141 0.000 0.840 4 E CB 3.623 33.214 29.700 -0.181 0.000 1.409 4 E HN 0.390 nan 8.360 nan 0.000 0.461 5 L N 0.708 121.761 121.223 -0.283 0.000 2.410 5 L HA 0.496 4.836 4.340 -0.000 0.000 0.270 5 L C -1.604 175.134 176.870 -0.220 0.000 0.983 5 L CA -0.218 54.480 54.840 -0.237 0.000 0.822 5 L CB 1.538 43.479 42.059 -0.197 0.000 1.285 5 L HN 0.513 nan 8.230 nan 0.000 0.409 6 H N 3.490 122.659 119.070 0.165 0.000 2.467 6 H HA 0.557 5.113 4.556 -0.000 0.000 0.331 6 H C -2.185 173.323 175.328 0.300 0.000 1.120 6 H CA -1.513 54.667 56.048 0.220 0.000 1.270 6 H CB 0.690 30.524 29.762 0.120 0.000 1.466 6 H HN 0.538 nan 8.280 nan 0.000 0.504 7 P HA -0.004 nan 4.420 nan 0.000 0.266 7 P C -2.278 175.142 177.300 0.199 0.000 1.193 7 P CA -0.768 62.484 63.100 0.254 0.000 0.770 7 P CB 0.104 31.939 31.700 0.224 0.000 0.836 8 P HA 0.234 nan 4.420 nan 0.000 0.279 8 P C -0.696 176.563 177.300 -0.068 0.000 1.282 8 P CA -0.377 62.695 63.100 -0.048 0.000 0.788 8 P CB 0.601 32.137 31.700 -0.273 0.000 1.139 9 S N -0.216 115.383 115.700 -0.169 0.000 2.512 9 S HA 0.341 4.811 4.470 -0.000 0.000 0.291 9 S C -0.790 173.656 174.600 -0.257 0.000 1.151 9 S CA -0.270 57.878 58.200 -0.087 0.000 1.120 9 S CB -0.874 62.310 63.200 -0.026 0.000 1.029 9 S HN 0.202 nan 8.310 nan 0.000 0.485 10 Y N 2.806 122.940 120.300 -0.277 0.000 2.442 10 Y HA 0.231 4.781 4.550 -0.000 0.000 0.330 10 Y C -1.943 173.506 175.900 -0.752 0.000 1.129 10 Y CA -2.071 55.636 58.100 -0.656 0.000 1.365 10 Y CB 0.221 37.979 38.460 -1.169 0.000 1.233 10 Y HN 0.434 nan 8.280 nan 0.000 0.529 11 P HA -0.042 nan 4.420 nan 0.000 0.231 11 P C -1.010 176.126 177.300 -0.273 0.000 1.756 11 P CA -0.345 62.593 63.100 -0.270 0.000 0.990 11 P CB -0.591 30.999 31.700 -0.183 0.000 1.973 12 W N 0.068 121.280 121.300 -0.146 0.000 2.226 12 W HA 0.014 4.674 4.660 -0.000 0.000 0.352 12 W C 1.859 178.272 176.519 -0.175 0.000 1.277 12 W CA 0.212 57.426 57.345 -0.218 0.000 1.305 12 W CB -0.371 28.772 29.460 -0.529 0.000 1.193 12 W HN 0.068 nan 8.180 nan 0.000 0.596 13 S N 0.788 116.607 115.700 0.197 0.000 2.650 13 S HA -0.093 4.377 4.470 -0.000 0.000 0.219 13 S C 0.823 175.540 174.600 0.195 0.000 0.960 13 S CA 0.313 58.605 58.200 0.153 0.000 0.925 13 S CB -0.622 62.668 63.200 0.150 0.000 0.775 13 S HN 0.556 nan 8.310 nan 0.000 0.525 14 H N -1.335 117.837 119.070 0.170 0.000 3.052 14 H HA 0.365 4.921 4.556 -0.000 0.000 0.257 14 H C 1.402 176.855 175.328 0.209 0.000 1.193 14 H CA -0.395 55.753 56.048 0.167 0.000 1.072 14 H CB -0.372 29.389 29.762 -0.002 0.000 1.685 14 H HN 0.286 nan 8.280 nan 0.000 0.630 15 R N 1.738 122.178 120.500 -0.100 0.000 2.153 15 R HA 0.079 4.419 4.340 -0.000 0.000 0.218 15 R C 0.853 177.183 176.300 0.050 0.000 1.072 15 R CA 0.777 56.871 56.100 -0.009 0.000 0.990 15 R CB -0.039 30.305 30.300 0.073 0.000 0.889 15 R HN 0.237 nan 8.270 nan 0.000 0.452 16 G N 0.663 109.498 108.800 0.059 0.000 2.594 16 G HA2 0.062 4.022 3.960 -0.000 0.000 0.243 16 G HA3 0.062 4.022 3.960 -0.000 0.000 0.243 16 G C 0.809 175.741 174.900 0.052 0.000 1.229 16 G CA -0.677 44.453 45.100 0.050 0.000 0.843 16 G HN 0.114 nan 8.290 nan 0.000 0.578 17 L N 0.142 121.381 121.223 0.027 0.000 1.970 17 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 17 L C 1.969 178.839 176.870 -0.000 0.000 1.071 17 L CA 1.434 56.278 54.840 0.007 0.000 0.751 17 L CB -0.254 41.803 42.059 -0.003 0.000 0.889 17 L HN 0.411 nan 8.230 nan 0.000 0.432 18 L N -0.523 120.708 121.223 0.013 0.000 2.978 18 L HA 0.162 4.502 4.340 -0.000 0.000 0.239 18 L C 0.056 176.955 176.870 0.049 0.000 1.293 18 L CA -0.246 54.601 54.840 0.012 0.000 1.085 18 L CB 0.161 42.224 42.059 0.008 0.000 1.432 18 L HN 0.014 nan 8.230 nan 0.000 0.512 19 S N 0.096 115.846 115.700 0.084 0.000 2.422 19 S HA 0.265 4.735 4.470 -0.000 0.000 0.308 19 S C 0.381 175.140 174.600 0.264 0.000 1.097 19 S CA -0.356 57.933 58.200 0.149 0.000 1.099 19 S CB 1.628 64.918 63.200 0.149 0.000 0.976 19 S HN 0.426 nan 8.310 nan 0.000 0.471 20 S N 3.698 119.530 115.700 0.221 0.000 2.606 20 S HA 0.378 4.848 4.470 -0.000 0.000 0.257 20 S C 0.128 174.851 174.600 0.206 0.000 1.327 20 S CA -0.515 57.840 58.200 0.259 0.000 0.984 20 S CB 0.081 63.403 63.200 0.202 0.000 0.941 20 S HN 0.566 nan 8.310 nan 0.000 0.576 21 L N 1.561 122.820 121.223 0.060 0.000 2.421 21 L HA 0.362 4.702 4.340 -0.000 0.000 0.263 21 L C 0.370 177.156 176.870 -0.140 0.000 1.122 21 L CA -0.592 54.131 54.840 -0.196 0.000 0.804 21 L CB 0.652 42.417 42.059 -0.491 0.000 1.150 21 L HN 0.687 nan 8.230 nan 0.000 0.457 22 D N 0.287 120.618 120.400 -0.115 0.000 2.316 22 D HA 0.059 4.699 4.640 -0.000 0.000 0.245 22 D C 0.858 177.065 176.300 -0.156 0.000 1.171 22 D CA 0.007 53.987 54.000 -0.033 0.000 0.856 22 D CB 0.723 41.543 40.800 0.033 0.000 1.090 22 D HN 0.428 nan 8.370 nan 0.000 0.476 23 H N 2.048 121.090 119.070 -0.048 0.000 2.436 23 H HA -0.050 4.505 4.556 -0.000 0.000 0.294 23 H C 1.394 176.664 175.328 -0.097 0.000 1.048 23 H CA 1.215 57.200 56.048 -0.105 0.000 1.353 23 H CB 0.418 30.113 29.762 -0.112 0.000 1.414 23 H HN 0.445 nan 8.280 nan 0.000 0.536 24 T N -0.158 114.428 114.554 0.054 0.000 2.746 24 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 24 T C 2.176 176.899 174.700 0.038 0.000 1.039 24 T CA 1.486 63.603 62.100 0.029 0.000 1.142 24 T CB -0.353 68.540 68.868 0.042 0.000 0.866 24 T HN 0.191 nan 8.240 nan 0.000 0.444 25 S N 0.197 115.918 115.700 0.035 0.000 2.515 25 S HA 0.124 4.594 4.470 -0.000 0.000 0.231 25 S C 1.836 176.473 174.600 0.061 0.000 0.987 25 S CA 0.141 58.379 58.200 0.063 0.000 0.936 25 S CB -0.612 62.629 63.200 0.069 0.000 0.766 25 S HN 0.480 nan 8.310 nan 0.000 0.528 26 I N 0.580 121.144 120.570 -0.010 0.000 2.584 26 I HA -0.035 4.135 4.170 -0.000 0.000 0.255 26 I C 2.581 178.766 176.117 0.114 0.000 1.145 26 I CA 0.394 61.708 61.300 0.023 0.000 1.462 26 I CB -0.126 37.727 38.000 -0.246 0.000 1.102 26 I HN 0.256 nan 8.210 nan 0.000 0.433 27 R N 0.960 121.466 120.500 0.010 0.000 2.075 27 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 27 R C 2.379 178.738 176.300 0.098 0.000 1.140 27 R CA 1.367 57.474 56.100 0.011 0.000 0.928 27 R CB -0.536 29.698 30.300 -0.110 0.000 0.834 27 R HN 0.297 nan 8.270 nan 0.000 0.429 28 R N 0.207 120.768 120.500 0.102 0.000 2.134 28 R HA -0.166 4.174 4.340 -0.000 0.000 0.248 28 R C 2.480 178.800 176.300 0.034 0.000 1.143 28 R CA 1.576 57.745 56.100 0.116 0.000 0.957 28 R CB -0.892 29.652 30.300 0.407 0.000 0.867 28 R HN 0.418 nan 8.270 nan 0.000 0.441 29 G N 0.969 109.814 108.800 0.076 0.000 2.422 29 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 29 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 29 G C 1.197 175.891 174.900 -0.343 0.000 1.146 29 G CA 0.567 45.681 45.100 0.023 0.000 0.769 29 G HN 0.289 nan 8.290 nan 0.000 0.547 30 F N 1.720 121.298 119.950 -0.620 0.000 2.051 30 F HA -0.106 4.421 4.527 -0.000 0.000 0.296 30 F C 2.920 178.488 175.800 -0.386 0.000 1.122 30 F CA 2.057 59.507 58.000 -0.916 0.000 1.201 30 F CB -0.859 37.963 39.000 -0.297 0.000 0.978 30 F HN 0.259 nan 8.300 nan 0.000 0.472 31 Q N 0.137 119.649 119.800 -0.480 0.000 2.096 31 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 31 Q C 2.257 177.993 176.000 -0.441 0.000 0.993 31 Q CA 2.431 57.905 55.803 -0.548 0.000 0.862 31 Q CB -0.878 27.645 28.738 -0.358 0.000 0.915 31 Q HN 0.421 nan 8.270 nan 0.000 0.416 32 V N 0.194 119.928 119.914 -0.299 0.000 2.380 32 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 32 V C 1.934 177.910 176.094 -0.196 0.000 1.063 32 V CA 2.062 64.247 62.300 -0.191 0.000 1.055 32 V CB -0.765 31.013 31.823 -0.076 0.000 0.657 32 V HN 0.387 nan 8.190 nan 0.000 0.455 33 Y N 1.099 121.170 120.300 -0.381 0.000 2.163 33 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 33 Y C 2.636 178.374 175.900 -0.271 0.000 1.136 33 Y CA 2.043 59.959 58.100 -0.308 0.000 1.147 33 Y CB -0.308 37.921 38.460 -0.384 0.000 0.987 33 Y HN 0.077 nan 8.280 nan 0.000 0.509 34 K N -0.030 120.013 120.400 -0.594 0.000 2.074 34 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 34 K C 1.766 178.134 176.600 -0.386 0.000 1.048 34 K CA 2.388 58.366 56.287 -0.515 0.000 0.926 34 K CB -0.038 32.125 32.500 -0.562 0.000 0.713 34 K HN 0.552 nan 8.250 nan 0.000 0.444 35 Q N -0.571 119.031 119.800 -0.331 0.000 2.178 35 Q HA -0.017 4.323 4.340 -0.000 0.000 0.195 35 Q C 2.186 178.066 176.000 -0.200 0.000 0.960 35 Q CA 0.854 56.522 55.803 -0.225 0.000 0.843 35 Q CB 0.033 28.661 28.738 -0.184 0.000 0.927 35 Q HN 0.027 nan 8.270 nan 0.000 0.487 36 V N 1.010 120.808 119.914 -0.192 0.000 2.232 36 V HA -0.267 3.853 4.120 -0.000 0.000 0.239 36 V C 2.433 178.457 176.094 -0.118 0.000 1.040 36 V CA 1.852 64.076 62.300 -0.126 0.000 0.996 36 V CB -0.951 30.825 31.823 -0.079 0.000 0.638 36 V HN 0.551 nan 8.190 nan 0.000 0.453 37 C N 1.316 120.544 119.300 -0.120 0.000 2.466 37 C HA -0.056 4.404 4.460 -0.000 0.000 0.278 37 C C 3.166 178.061 174.990 -0.158 0.000 1.288 37 C CA 0.489 59.510 59.018 0.006 0.000 1.722 37 C CB -1.594 26.280 27.740 0.223 0.000 2.017 37 C HN 0.722 nan 8.230 nan 0.000 0.488 38 S N 2.766 118.128 115.700 -0.562 0.000 2.484 38 S HA -0.178 4.292 4.470 -0.000 0.000 0.250 38 S C 1.480 175.938 174.600 -0.237 0.000 0.995 38 S CA 1.814 59.694 58.200 -0.534 0.000 0.967 38 S CB -0.861 61.953 63.200 -0.645 0.000 0.752 38 S HN 0.843 nan 8.310 nan 0.000 0.517 39 S N -2.041 113.538 115.700 -0.200 0.000 2.540 39 S HA 0.347 4.817 4.470 -0.000 0.000 0.218 39 S C 1.121 175.592 174.600 -0.215 0.000 0.977 39 S CA 0.079 58.171 58.200 -0.179 0.000 0.918 39 S CB -0.118 63.014 63.200 -0.113 0.000 0.806 39 S HN 0.588 nan 8.310 nan 0.000 0.496 40 C N 0.425 119.608 119.300 -0.195 0.000 4.160 40 C HA 0.377 4.837 4.460 -0.000 0.000 0.545 40 C C -0.144 174.687 174.990 -0.264 0.000 1.470 40 C CA -0.170 58.734 59.018 -0.191 0.000 2.412 40 C CB -0.172 27.474 27.740 -0.157 0.000 3.601 40 C HN 0.560 nan 8.230 nan 0.000 0.589 41 H N 1.536 120.614 119.070 0.015 0.000 2.476 41 H HA 0.411 4.967 4.556 -0.000 0.000 0.328 41 H C -0.158 175.261 175.328 0.152 0.000 1.073 41 H CA 0.243 56.355 56.048 0.108 0.000 1.229 41 H CB 1.564 31.437 29.762 0.186 0.000 1.432 41 H HN 0.262 nan 8.280 nan 0.000 0.477 42 S N 3.199 119.042 115.700 0.239 0.000 2.580 42 S HA 0.225 4.695 4.470 -0.000 0.000 0.274 42 S C 0.907 175.596 174.600 0.148 0.000 1.329 42 S CA -0.564 57.735 58.200 0.165 0.000 1.036 42 S CB 1.225 64.480 63.200 0.090 0.000 0.919 42 S HN 0.660 nan 8.310 nan 0.000 0.515 43 M N 1.934 121.600 119.600 0.111 0.000 3.731 43 M HA 0.125 4.605 4.480 -0.000 0.000 0.442 43 M C -0.488 175.798 176.300 -0.024 0.000 1.776 43 M CA -0.243 55.032 55.300 -0.041 0.000 0.646 43 M CB 0.276 32.677 32.600 -0.332 0.000 1.439 43 M HN 0.573 nan 8.290 nan 0.000 0.523 44 D N 0.434 120.728 120.400 -0.176 0.000 2.254 44 D HA -0.228 4.412 4.640 -0.000 0.000 0.201 44 D C 0.805 176.791 176.300 -0.524 0.000 0.998 44 D CA 1.967 55.734 54.000 -0.389 0.000 0.885 44 D CB -0.257 40.157 40.800 -0.643 0.000 0.915 44 D HN 0.604 nan 8.370 nan 0.000 0.460 45 Y N 0.006 120.277 120.300 -0.049 0.000 2.482 45 Y HA 0.159 4.709 4.550 -0.000 0.000 0.270 45 Y C 0.872 176.870 175.900 0.164 0.000 1.152 45 Y CA -0.467 57.588 58.100 -0.075 0.000 1.292 45 Y CB 0.627 39.028 38.460 -0.097 0.000 1.070 45 Y HN -0.247 nan 8.280 nan 0.000 0.528 46 V N 0.365 120.517 119.914 0.397 0.000 2.612 46 V HA 0.792 4.912 4.120 -0.000 0.000 0.301 46 V C 0.124 176.764 176.094 0.910 0.000 1.046 46 V CA -1.056 61.598 62.300 0.590 0.000 0.946 46 V CB 1.286 33.281 31.823 0.287 0.000 1.003 46 V HN 0.132 nan 8.190 nan 0.000 0.459 47 A N 1.914 125.187 122.820 0.755 0.000 2.435 47 A HA 0.744 5.064 4.320 -0.000 0.000 0.296 47 A C -0.083 177.441 177.584 -0.099 0.000 1.147 47 A CA -0.529 51.507 52.037 -0.001 0.000 0.775 47 A CB 0.749 19.404 19.000 -0.575 0.000 1.340 47 A HN 0.708 nan 8.150 nan 0.000 0.427 48 Y N 0.408 120.579 120.300 -0.215 0.000 2.242 48 Y HA -0.218 4.332 4.550 -0.000 0.000 0.291 48 Y C 2.655 178.512 175.900 -0.072 0.000 1.137 48 Y CA 2.252 60.264 58.100 -0.148 0.000 1.181 48 Y CB -0.205 38.112 38.460 -0.238 0.000 0.989 48 Y HN 0.801 nan 8.280 nan 0.000 0.527 49 R N -0.488 119.989 120.500 -0.038 0.000 2.096 49 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 49 R C 1.585 177.914 176.300 0.048 0.000 1.127 49 R CA 1.859 57.929 56.100 -0.049 0.000 0.968 49 R CB -1.050 29.167 30.300 -0.139 0.000 0.861 49 R HN 0.324 nan 8.270 nan 0.000 0.440 50 H N 1.250 120.420 119.070 0.166 0.000 2.426 50 H HA -0.082 4.474 4.556 -0.000 0.000 0.298 50 H C 2.108 177.663 175.328 0.379 0.000 1.107 50 H CA 1.555 57.770 56.048 0.278 0.000 1.298 50 H CB -0.210 29.748 29.762 0.326 0.000 1.377 50 H HN 0.247 nan 8.280 nan 0.000 0.519 51 L N -0.059 121.390 121.223 0.377 0.000 2.291 51 L HA -0.098 4.242 4.340 -0.000 0.000 0.214 51 L C 2.517 179.483 176.870 0.162 0.000 1.120 51 L CA 0.097 55.054 54.840 0.195 0.000 0.799 51 L CB -0.276 41.855 42.059 0.120 0.000 0.925 51 L HN 0.032 nan 8.230 nan 0.000 0.446 52 V N 0.500 120.512 119.914 0.163 0.000 2.233 52 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 52 V C 2.540 178.688 176.094 0.090 0.000 1.050 52 V CA 2.272 64.644 62.300 0.119 0.000 1.010 52 V CB -1.368 30.507 31.823 0.086 0.000 0.637 52 V HN 0.562 nan 8.190 nan 0.000 0.444 53 G N -0.940 107.921 108.800 0.101 0.000 2.534 53 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.217 53 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.217 53 G C 1.352 176.270 174.900 0.030 0.000 1.128 53 G CA 1.036 46.174 45.100 0.064 0.000 0.784 53 G HN 0.381 nan 8.290 nan 0.000 0.542 54 V N 0.868 120.817 119.914 0.059 0.000 2.325 54 V HA -0.099 4.021 4.120 -0.000 0.000 0.229 54 V C 2.903 178.954 176.094 -0.072 0.000 1.062 54 V CA 1.672 63.974 62.300 0.004 0.000 1.039 54 V CB -0.910 30.834 31.823 -0.130 0.000 0.667 54 V HN 0.575 nan 8.190 nan 0.000 0.474 55 C N -1.580 117.640 119.300 -0.134 0.000 3.544 55 C HA 0.295 4.755 4.460 -0.000 0.000 0.276 55 C C 1.746 176.599 174.990 -0.228 0.000 1.526 55 C CA -0.556 58.316 59.018 -0.242 0.000 1.636 55 C CB -1.076 26.386 27.740 -0.463 0.000 1.986 55 C HN 0.434 nan 8.230 nan 0.000 0.666 56 Y N 2.714 123.001 120.300 -0.023 0.000 2.183 56 Y HA 0.365 4.915 4.550 -0.000 0.000 0.380 56 Y C 1.606 177.507 175.900 0.001 0.000 1.308 56 Y CA 0.801 58.902 58.100 0.002 0.000 1.813 56 Y CB -0.229 38.237 38.460 0.011 0.000 1.584 56 Y HN 0.526 nan 8.280 nan 0.000 0.665 57 T N -3.408 111.272 114.554 0.210 0.000 2.922 57 T HA 0.284 4.634 4.350 -0.000 0.000 0.281 57 T C 0.750 175.504 174.700 0.090 0.000 1.005 57 T CA -0.702 61.463 62.100 0.107 0.000 0.982 57 T CB 1.288 70.201 68.868 0.076 0.000 1.158 57 T HN 0.621 nan 8.240 nan 0.000 0.566 58 E N 0.554 120.786 120.200 0.053 0.000 2.021 58 E HA -0.198 4.152 4.350 -0.000 0.000 0.200 58 E C 1.764 178.373 176.600 0.016 0.000 1.015 58 E CA 1.969 58.388 56.400 0.031 0.000 0.824 58 E CB -0.208 29.503 29.700 0.018 0.000 0.762 58 E HN 0.662 nan 8.360 nan 0.000 0.454 59 D N 0.683 121.092 120.400 0.014 0.000 2.104 59 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 59 D C 1.876 178.171 176.300 -0.009 0.000 0.994 59 D CA 1.106 55.106 54.000 -0.001 0.000 0.830 59 D CB -0.316 40.488 40.800 0.006 0.000 0.959 59 D HN 0.294 nan 8.370 nan 0.000 0.452 60 E N 0.985 121.197 120.200 0.019 0.000 2.070 60 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 60 E C 2.200 178.742 176.600 -0.096 0.000 1.004 60 E CA 1.161 57.562 56.400 0.002 0.000 0.805 60 E CB -0.135 29.640 29.700 0.126 0.000 0.744 60 E HN 0.217 nan 8.360 nan 0.000 0.451 61 A N 1.579 124.366 122.820 -0.056 0.000 1.883 61 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 61 A C 2.031 179.552 177.584 -0.104 0.000 1.186 61 A CA 1.683 53.676 52.037 -0.073 0.000 0.624 61 A CB -0.394 18.617 19.000 0.019 0.000 0.822 61 A HN 0.058 nan 8.150 nan 0.000 0.444 62 K N -0.645 119.699 120.400 -0.094 0.000 1.991 62 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 62 K C 2.336 178.829 176.600 -0.178 0.000 1.049 62 K CA 1.340 57.547 56.287 -0.134 0.000 0.932 62 K CB -0.396 32.051 32.500 -0.088 0.000 0.717 62 K HN 0.431 nan 8.250 nan 0.000 0.441 63 A N 1.347 124.089 122.820 -0.129 0.000 1.948 63 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 63 A C 2.081 179.573 177.584 -0.154 0.000 1.177 63 A CA 1.566 53.531 52.037 -0.120 0.000 0.636 63 A CB -0.779 18.175 19.000 -0.077 0.000 0.815 63 A HN 0.265 nan 8.150 nan 0.000 0.449 64 L N -1.270 119.851 121.223 -0.170 0.000 2.141 64 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 64 L C 2.968 179.634 176.870 -0.341 0.000 1.094 64 L CA 1.044 55.809 54.840 -0.125 0.000 0.763 64 L CB -0.643 41.420 42.059 0.008 0.000 0.908 64 L HN 0.422 nan 8.230 nan 0.000 0.437 65 A N -0.013 122.370 122.820 -0.730 0.000 1.970 65 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 65 A C 2.006 179.251 177.584 -0.564 0.000 1.170 65 A CA 0.900 52.170 52.037 -1.278 0.000 0.645 65 A CB -0.280 17.952 19.000 -1.279 0.000 0.816 65 A HN 0.372 nan 8.150 nan 0.000 0.447 66 E N 0.106 120.102 120.200 -0.341 0.000 2.526 66 E HA -0.044 4.306 4.350 -0.000 0.000 0.198 66 E C 0.416 176.934 176.600 -0.136 0.000 1.091 66 E CA 0.252 56.535 56.400 -0.195 0.000 0.880 66 E CB 0.006 29.620 29.700 -0.143 0.000 0.873 66 E HN 0.689 nan 8.360 nan 0.000 0.527 67 E N 0.075 120.190 120.200 -0.142 0.000 2.437 67 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 67 E C -0.616 175.950 176.600 -0.056 0.000 1.029 67 E CA -0.143 56.208 56.400 -0.081 0.000 0.948 67 E CB 0.743 30.407 29.700 -0.061 0.000 1.082 67 E HN -0.046 nan 8.360 nan 0.000 0.456 68 V N -0.228 119.646 119.914 -0.067 0.000 3.206 68 V HA 0.313 4.433 4.120 -0.000 0.000 0.305 68 V C -0.635 175.439 176.094 -0.034 0.000 1.257 68 V CA -1.168 61.113 62.300 -0.032 0.000 1.057 68 V CB 2.497 34.318 31.823 -0.003 0.000 1.075 68 V HN -0.005 nan 8.190 nan 0.000 0.443 69 E N 0.299 120.490 120.200 -0.014 0.000 2.165 69 E HA 0.523 4.873 4.350 -0.000 0.000 0.266 69 E C -0.350 176.245 176.600 -0.009 0.000 0.889 69 E CA -0.407 55.988 56.400 -0.009 0.000 0.756 69 E CB 2.526 32.228 29.700 0.003 0.000 1.131 69 E HN 0.437 nan 8.360 nan 0.000 0.411 70 V N 2.482 122.385 119.914 -0.019 0.000 2.450 70 V HA 0.001 4.121 4.120 -0.000 0.000 0.222 70 V C 0.476 176.539 176.094 -0.052 0.000 1.102 70 V CA 0.559 62.843 62.300 -0.027 0.000 1.102 70 V CB -0.164 31.639 31.823 -0.033 0.000 0.715 70 V HN 0.868 nan 8.190 nan 0.000 0.491 71 Q N -0.071 119.663 119.800 -0.110 0.000 3.338 71 Q HA -0.028 4.312 4.340 -0.000 0.000 0.169 71 Q C -1.313 174.516 176.000 -0.286 0.000 0.844 71 Q CA -0.121 55.566 55.803 -0.193 0.000 1.199 71 Q CB -0.818 27.849 28.738 -0.118 0.000 0.850 71 Q HN 0.592 nan 8.270 nan 0.000 0.570 72 D N 0.358 120.469 120.400 -0.482 0.000 2.384 72 D HA 0.460 5.100 4.640 -0.000 0.000 0.244 72 D C 0.957 176.928 176.300 -0.548 0.000 1.251 72 D CA 1.255 54.979 54.000 -0.459 0.000 0.961 72 D CB 0.738 41.323 40.800 -0.359 0.000 1.116 72 D HN 0.510 nan 8.370 nan 0.000 0.484 73 G N 0.235 108.874 108.800 -0.268 0.000 2.771 73 G HA2 0.193 4.153 3.960 -0.000 0.000 0.242 73 G HA3 0.193 4.153 3.960 -0.000 0.000 0.242 73 G C -2.265 172.572 174.900 -0.105 0.000 1.233 73 G CA -0.715 44.302 45.100 -0.138 0.000 0.858 73 G HN 0.380 nan 8.290 nan 0.000 0.591 74 P HA 0.179 nan 4.420 nan 0.000 0.274 74 P C -0.489 176.901 177.300 0.151 0.000 1.237 74 P CA -0.563 62.580 63.100 0.071 0.000 0.793 74 P CB 0.910 32.634 31.700 0.040 0.000 0.977 75 N N 1.129 119.935 118.700 0.177 0.000 2.336 75 N HA 0.057 4.797 4.740 -0.000 0.000 0.290 75 N C 0.428 175.984 175.510 0.077 0.000 1.058 75 N CA -0.291 52.840 53.050 0.136 0.000 0.865 75 N CB 1.512 40.095 38.487 0.160 0.000 1.581 75 N HN 0.461 nan 8.380 nan 0.000 0.480 76 E N 0.762 120.992 120.200 0.049 0.000 5.246 76 E HA -0.322 4.028 4.350 -0.000 0.000 0.171 76 E C -0.321 176.296 176.600 0.030 0.000 1.393 76 E CA 2.482 58.900 56.400 0.030 0.000 2.071 76 E CB -0.434 29.276 29.700 0.016 0.000 1.932 76 E HN 0.632 nan 8.360 nan 0.000 0.291 77 D N -0.608 119.814 120.400 0.037 0.000 2.340 77 D HA 0.187 4.827 4.640 -0.000 0.000 0.220 77 D C 0.580 176.902 176.300 0.037 0.000 1.039 77 D CA 1.108 55.128 54.000 0.033 0.000 0.866 77 D CB 0.424 41.244 40.800 0.032 0.000 0.913 77 D HN 0.448 nan 8.370 nan 0.000 0.523 78 G N 1.757 110.584 108.800 0.045 0.000 2.415 78 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.283 78 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.283 78 G C 0.572 175.500 174.900 0.046 0.000 1.014 78 G CA 0.767 45.891 45.100 0.040 0.000 1.323 78 G HN 0.453 nan 8.290 nan 0.000 0.502 79 E N 0.383 120.623 120.200 0.067 0.000 3.018 79 E HA 0.760 5.110 4.350 -0.000 0.000 0.293 79 E C 0.549 177.186 176.600 0.061 0.000 0.886 79 E CA -0.424 56.024 56.400 0.079 0.000 1.132 79 E CB 0.463 30.239 29.700 0.126 0.000 2.610 79 E HN 0.714 nan 8.360 nan 0.000 0.572 80 M N 0.723 120.375 119.600 0.087 0.000 4.042 80 M HA 0.031 4.511 4.480 -0.000 0.000 0.157 80 M C -1.188 175.134 176.300 0.038 0.000 1.531 80 M CA -0.280 54.999 55.300 -0.035 0.000 1.096 80 M CB -1.335 31.235 32.600 -0.051 0.000 1.349 80 M HN 0.575 nan 8.290 nan 0.000 0.194 81 F N 1.062 121.014 119.950 0.003 0.000 2.672 81 F HA 0.965 5.492 4.527 -0.000 0.000 0.245 81 F C 0.392 176.192 175.800 -0.000 0.000 1.151 81 F CA -1.058 56.942 58.000 0.000 0.000 1.018 81 F CB 0.532 39.530 39.000 -0.003 0.000 2.068 81 F HN 0.397 nan 8.300 nan 0.000 0.583 82 M N 0.076 119.819 119.600 0.238 0.000 2.470 82 M HA 0.437 4.917 4.480 -0.000 0.000 0.285 82 M C -1.162 175.248 176.300 0.182 0.000 1.213 82 M CA -0.337 55.012 55.300 0.083 0.000 0.901 82 M CB 2.780 35.417 32.600 0.062 0.000 1.718 82 M HN 0.623 nan 8.290 nan 0.000 0.469 83 R N 2.043 122.589 120.500 0.075 0.000 2.771 83 R HA 0.586 4.926 4.340 -0.000 0.000 0.274 83 R C -2.233 174.079 176.300 0.020 0.000 0.987 83 R CA -1.704 54.451 56.100 0.092 0.000 0.908 83 R CB 1.923 32.269 30.300 0.076 0.000 1.213 83 R HN 0.350 nan 8.270 nan 0.000 0.468 84 P HA -0.035 nan 4.420 nan 0.000 0.218 84 P C -0.306 176.942 177.300 -0.086 0.000 1.146 84 P CA 1.278 64.355 63.100 -0.039 0.000 0.813 84 P CB 0.147 31.823 31.700 -0.041 0.000 0.778 85 G N -1.140 107.608 108.800 -0.088 0.000 3.355 85 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 85 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 85 G C -0.142 174.649 174.900 -0.182 0.000 1.097 85 G CA -0.504 44.508 45.100 -0.147 0.000 0.881 85 G HN 0.119 nan 8.290 nan 0.000 0.550 86 K N 1.103 121.414 120.400 -0.149 0.000 3.590 86 K HA 0.728 5.048 4.320 -0.000 0.000 0.170 86 K C 1.647 178.153 176.600 -0.157 0.000 1.138 86 K CA 0.363 56.570 56.287 -0.132 0.000 1.560 86 K CB 0.212 32.662 32.500 -0.083 0.000 2.149 86 K HN 0.364 nan 8.250 nan 0.000 0.487 87 L N -0.824 120.335 121.223 -0.107 0.000 3.337 87 L HA 0.095 4.435 4.340 -0.000 0.000 0.313 87 L C 1.362 178.163 176.870 -0.115 0.000 1.071 87 L CA 0.143 54.937 54.840 -0.077 0.000 1.192 87 L CB 0.866 42.883 42.059 -0.070 0.000 1.895 87 L HN 0.205 nan 8.230 nan 0.000 0.596 88 S N -0.166 115.452 115.700 -0.135 0.000 2.555 88 S HA 0.026 4.496 4.470 -0.000 0.000 0.230 88 S C 0.262 174.703 174.600 -0.265 0.000 0.978 88 S CA 0.315 58.396 58.200 -0.198 0.000 0.934 88 S CB -0.307 62.820 63.200 -0.122 0.000 0.766 88 S HN 0.278 nan 8.310 nan 0.000 0.533 89 D N 0.508 120.814 120.400 -0.158 0.000 2.255 89 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 89 D C -0.020 176.183 176.300 -0.162 0.000 1.078 89 D CA -0.073 53.872 54.000 -0.091 0.000 0.896 89 D CB 0.692 41.506 40.800 0.024 0.000 1.194 89 D HN 0.191 nan 8.370 nan 0.000 0.429 90 Y N -0.186 120.117 120.300 0.004 0.000 2.576 90 Y HA 0.217 4.767 4.550 -0.000 0.000 0.406 90 Y C 0.864 176.668 175.900 -0.160 0.000 1.381 90 Y CA -0.597 57.488 58.100 -0.026 0.000 1.763 90 Y CB 0.451 38.954 38.460 0.071 0.000 1.736 90 Y HN 0.262 nan 8.280 nan 0.000 0.634 91 F N 1.114 121.193 119.950 0.214 0.000 2.893 91 F HA 0.345 4.872 4.527 -0.000 0.000 0.340 91 F C -2.465 173.428 175.800 0.154 0.000 1.300 91 F CA -1.959 56.137 58.000 0.160 0.000 1.227 91 F CB 0.072 39.176 39.000 0.174 0.000 1.044 91 F HN -0.001 nan 8.300 nan 0.000 0.512 92 P HA 0.191 nan 4.420 nan 0.000 0.286 92 P C -0.172 177.197 177.300 0.116 0.000 1.321 92 P CA -0.154 63.027 63.100 0.135 0.000 0.790 92 P CB 1.295 33.047 31.700 0.087 0.000 0.897 93 K N 3.854 124.311 120.400 0.094 0.000 3.334 93 K HA 0.325 4.645 4.320 -0.000 0.000 0.249 93 K C -1.119 175.431 176.600 -0.084 0.000 1.231 93 K CA -0.164 56.143 56.287 0.034 0.000 1.266 93 K CB -1.808 30.733 32.500 0.068 0.000 2.012 93 K HN 0.037 nan 8.250 nan 0.000 0.440 94 P HA -0.207 nan 4.420 nan 0.000 0.228 94 P C -0.017 176.996 177.300 -0.478 0.000 0.821 94 P CA 1.648 64.389 63.100 -0.598 0.000 1.093 94 P CB -0.300 30.753 31.700 -1.080 0.000 0.688 95 Y N -2.907 117.406 120.300 0.022 0.000 2.377 95 Y HA 0.391 4.941 4.550 -0.000 0.000 0.339 95 Y C -1.297 174.615 175.900 0.021 0.000 1.011 95 Y CA -2.593 55.517 58.100 0.017 0.000 1.093 95 Y CB -0.373 38.093 38.460 0.011 0.000 1.201 95 Y HN 0.042 nan 8.280 nan 0.000 0.455 96 P HA -0.113 nan 4.420 nan 0.000 0.199 96 P C -0.658 176.699 177.300 0.095 0.000 1.118 96 P CA 0.971 64.127 63.100 0.095 0.000 0.913 96 P CB 0.114 31.857 31.700 0.072 0.000 0.738 97 N N -0.245 118.504 118.700 0.081 0.000 2.479 97 N HA 0.021 4.761 4.740 -0.000 0.000 0.257 97 N C -1.791 173.764 175.510 0.075 0.000 1.232 97 N CA -0.884 52.203 53.050 0.062 0.000 0.920 97 N CB 0.106 38.616 38.487 0.039 0.000 1.105 97 N HN 0.098 nan 8.380 nan 0.000 0.444 98 P HA -0.234 nan 4.420 nan 0.000 0.214 98 P C 0.912 178.228 177.300 0.027 0.000 1.163 98 P CA 1.290 64.430 63.100 0.066 0.000 0.889 98 P CB 0.082 31.814 31.700 0.054 0.000 0.790 99 E N 0.079 120.283 120.200 0.006 0.000 2.333 99 E HA -0.181 4.169 4.350 -0.000 0.000 0.200 99 E C 1.769 178.322 176.600 -0.079 0.000 1.010 99 E CA 1.513 57.897 56.400 -0.026 0.000 0.841 99 E CB -1.159 28.533 29.700 -0.014 0.000 0.757 99 E HN 0.218 nan 8.360 nan 0.000 0.508 100 A N 1.529 124.304 122.820 -0.076 0.000 2.067 100 A HA 0.168 4.488 4.320 -0.000 0.000 0.219 100 A C 2.432 179.695 177.584 -0.535 0.000 1.158 100 A CA 1.356 53.294 52.037 -0.164 0.000 0.661 100 A CB -0.362 18.629 19.000 -0.015 0.000 0.801 100 A HN 0.365 nan 8.150 nan 0.000 0.452 101 A N 0.351 122.878 122.820 -0.489 0.000 1.872 101 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 101 A C 2.239 179.588 177.584 -0.392 0.000 1.187 101 A CA 1.271 52.889 52.037 -0.698 0.000 0.614 101 A CB -0.439 18.497 19.000 -0.105 0.000 0.826 101 A HN 0.538 nan 8.150 nan 0.000 0.442 102 R N -0.303 120.079 120.500 -0.196 0.000 2.082 102 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 102 R C 2.527 178.753 176.300 -0.123 0.000 1.136 102 R CA 1.433 57.465 56.100 -0.113 0.000 0.935 102 R CB -0.729 29.538 30.300 -0.056 0.000 0.842 102 R HN 0.485 nan 8.270 nan 0.000 0.430 103 A N 1.551 124.291 122.820 -0.133 0.000 1.917 103 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 103 A C 2.449 179.960 177.584 -0.122 0.000 1.182 103 A CA 2.006 53.980 52.037 -0.105 0.000 0.633 103 A CB -0.805 18.140 19.000 -0.091 0.000 0.819 103 A HN 0.463 nan 8.150 nan 0.000 0.448 104 A N 0.069 122.762 122.820 -0.213 0.000 1.841 104 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 104 A C 1.787 179.305 177.584 -0.111 0.000 1.199 104 A CA 1.507 53.432 52.037 -0.187 0.000 0.621 104 A CB -0.729 18.067 19.000 -0.339 0.000 0.835 104 A HN 0.706 nan 8.150 nan 0.000 0.445 105 N N -0.799 117.827 118.700 -0.124 0.000 2.273 105 N HA 0.010 4.749 4.740 -0.000 0.000 0.259 105 N C -0.327 175.163 175.510 -0.035 0.000 1.320 105 N CA 0.089 53.109 53.050 -0.049 0.000 0.931 105 N CB -0.014 38.453 38.487 -0.034 0.000 1.075 105 N HN 0.400 nan 8.380 nan 0.000 0.433 106 N N 0.028 118.720 118.700 -0.013 0.000 2.648 106 N HA 0.185 4.925 4.740 -0.000 0.000 0.261 106 N C 0.096 175.607 175.510 0.001 0.000 1.138 106 N CA 0.317 53.363 53.050 -0.007 0.000 0.804 106 N CB 0.664 39.155 38.487 0.006 0.000 1.237 106 N HN 0.799 nan 8.380 nan 0.000 0.532 107 G N 2.797 111.591 108.800 -0.010 0.000 2.561 107 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.289 107 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.289 107 G C -0.068 174.835 174.900 0.005 0.000 1.169 107 G CA 0.414 45.516 45.100 0.002 0.000 0.980 107 G HN 1.671 nan 8.290 nan 0.000 0.550 108 A N -1.814 121.026 122.820 0.034 0.000 1.442 108 A HA 0.053 4.373 4.320 -0.000 0.000 0.185 108 A C 0.105 177.718 177.584 0.048 0.000 1.221 108 A CA 1.390 53.458 52.037 0.052 0.000 0.594 108 A CB -1.192 17.839 19.000 0.051 0.000 1.144 108 A HN 1.919 nan 8.150 nan 0.000 0.160 109 L N 5.219 126.490 121.223 0.080 0.000 2.272 109 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 109 L C -1.920 175.025 176.870 0.126 0.000 1.032 109 L CA -2.114 52.782 54.840 0.094 0.000 0.810 109 L CB 1.773 43.895 42.059 0.106 0.000 1.205 109 L HN 0.508 nan 8.230 nan 0.000 0.422 110 P HA 0.250 nan 4.420 nan 0.000 0.274 110 P C -2.452 175.006 177.300 0.263 0.000 1.470 110 P CA -1.386 61.760 63.100 0.076 0.000 1.001 110 P CB 0.206 31.704 31.700 -0.335 0.000 1.332 111 P HA -0.010 nan 4.420 nan 0.000 0.267 111 P C -0.293 177.127 177.300 0.199 0.000 1.200 111 P CA 0.084 63.319 63.100 0.226 0.000 0.772 111 P CB 0.345 32.128 31.700 0.137 0.000 0.855 112 D N 2.392 122.868 120.400 0.126 0.000 2.525 112 D HA -0.063 4.577 4.640 -0.000 0.000 0.235 112 D C 0.647 176.807 176.300 -0.233 0.000 1.137 112 D CA 0.006 54.034 54.000 0.046 0.000 0.868 112 D CB 0.377 41.258 40.800 0.134 0.000 1.180 112 D HN 0.123 nan 8.370 nan 0.000 0.465 113 L N 1.681 122.799 121.223 -0.175 0.000 2.611 113 L HA -0.027 4.313 4.340 -0.000 0.000 0.229 113 L C 2.101 178.826 176.870 -0.240 0.000 1.137 113 L CA 0.485 55.162 54.840 -0.272 0.000 0.901 113 L CB -0.702 41.222 42.059 -0.225 0.000 1.098 113 L HN 0.411 nan 8.230 nan 0.000 0.456 114 S N -0.616 114.997 115.700 -0.145 0.000 2.402 114 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 114 S C 1.509 176.115 174.600 0.011 0.000 1.021 114 S CA 1.247 59.433 58.200 -0.022 0.000 0.974 114 S CB -0.533 62.787 63.200 0.200 0.000 0.800 114 S HN 0.597 nan 8.310 nan 0.000 0.484 115 Y N -1.365 118.915 120.300 -0.033 0.000 2.588 115 Y HA 0.558 5.108 4.550 -0.000 0.000 0.247 115 Y C 1.302 177.158 175.900 -0.073 0.000 1.157 115 Y CA -1.009 57.052 58.100 -0.065 0.000 1.215 115 Y CB -0.159 38.279 38.460 -0.037 0.000 1.245 115 Y HN -0.061 nan 8.280 nan 0.000 0.534 116 I N 0.631 120.934 120.570 -0.445 0.000 2.118 116 I HA -0.264 3.906 4.170 -0.000 0.000 0.241 116 I C 2.283 178.318 176.117 -0.136 0.000 1.070 116 I CA 1.269 62.369 61.300 -0.333 0.000 1.327 116 I CB -0.967 36.849 38.000 -0.306 0.000 1.034 116 I HN 0.276 nan 8.210 nan 0.000 0.405 117 V N 0.945 120.790 119.914 -0.116 0.000 2.324 117 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 117 V C 2.584 178.641 176.094 -0.062 0.000 1.060 117 V CA 1.763 64.013 62.300 -0.083 0.000 1.042 117 V CB -0.662 31.089 31.823 -0.121 0.000 0.650 117 V HN 0.392 nan 8.190 nan 0.000 0.450 118 R N -0.608 119.860 120.500 -0.053 0.000 2.276 118 R HA 0.134 4.474 4.340 -0.000 0.000 0.203 118 R C 1.607 177.888 176.300 -0.032 0.000 1.017 118 R CA 0.899 56.975 56.100 -0.040 0.000 1.010 118 R CB -0.080 30.197 30.300 -0.039 0.000 0.900 118 R HN 0.506 nan 8.270 nan 0.000 0.469 119 A N 0.108 122.930 122.820 0.003 0.000 2.503 119 A HA 0.201 4.521 4.320 -0.000 0.000 0.263 119 A C 1.386 178.919 177.584 -0.085 0.000 1.258 119 A CA -0.233 51.815 52.037 0.018 0.000 0.936 119 A CB 0.301 19.470 19.000 0.282 0.000 1.070 119 A HN -0.038 nan 8.150 nan 0.000 0.522 120 R N -0.548 119.864 120.500 -0.146 0.000 2.076 120 R HA 0.311 4.651 4.340 -0.000 0.000 0.203 120 R C -0.572 175.605 176.300 -0.206 0.000 1.229 120 R CA 0.733 56.682 56.100 -0.252 0.000 1.094 120 R CB -0.295 29.762 30.300 -0.405 0.000 0.991 120 R HN 0.627 nan 8.270 nan 0.000 0.471 121 H N -1.849 117.125 119.070 -0.160 0.000 6.314 121 H HA 0.136 4.692 4.556 -0.000 0.000 0.892 121 H C -0.796 174.523 175.328 -0.016 0.000 1.981 121 H CA 0.067 56.065 56.048 -0.083 0.000 1.395 121 H CB -0.398 29.312 29.762 -0.087 0.000 4.713 121 H HN 0.712 nan 8.280 nan 0.000 0.693 122 G N 1.598 110.511 108.800 0.188 0.000 3.307 122 G HA2 0.145 4.105 3.960 -0.000 0.000 0.686 122 G HA3 0.145 4.105 3.960 -0.000 0.000 0.686 122 G C 0.642 175.640 174.900 0.164 0.000 0.983 122 G CA -0.091 45.127 45.100 0.196 0.000 0.804 122 G HN 0.905 nan 8.290 nan 0.000 0.531 123 G N 1.200 110.072 108.800 0.120 0.000 3.056 123 G HA2 0.374 4.334 3.960 -0.000 0.000 0.175 123 G HA3 0.374 4.334 3.960 -0.000 0.000 0.175 123 G C 1.173 176.101 174.900 0.047 0.000 1.894 123 G CA 1.011 46.134 45.100 0.039 0.000 0.910 123 G HN 0.828 nan 8.290 nan 0.000 0.462 124 E N 0.994 121.120 120.200 -0.123 0.000 2.160 124 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 124 E C 1.998 178.728 176.600 0.216 0.000 0.991 124 E CA 1.243 57.518 56.400 -0.209 0.000 0.810 124 E CB -0.102 28.980 29.700 -1.030 0.000 0.742 124 E HN 0.316 nan 8.360 nan 0.000 0.466 125 D N 0.088 120.726 120.400 0.397 0.000 2.116 125 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 125 D C 1.798 178.316 176.300 0.364 0.000 0.998 125 D CA 1.259 55.599 54.000 0.567 0.000 0.836 125 D CB -0.487 40.607 40.800 0.491 0.000 0.951 125 D HN 0.317 nan 8.370 nan 0.000 0.449 126 Y N 1.307 121.708 120.300 0.169 0.000 2.200 126 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 126 Y C 2.250 178.183 175.900 0.054 0.000 1.137 126 Y CA 1.162 59.315 58.100 0.088 0.000 1.163 126 Y CB -0.199 38.316 38.460 0.092 0.000 0.988 126 Y HN -0.207 nan 8.280 nan 0.000 0.518 127 V N 0.232 120.285 119.914 0.232 0.000 2.307 127 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 127 V C 2.166 178.259 176.094 -0.002 0.000 1.045 127 V CA 2.100 64.459 62.300 0.099 0.000 1.024 127 V CB -1.084 30.820 31.823 0.136 0.000 0.651 127 V HN 0.552 nan 8.190 nan 0.000 0.449 128 F N 1.298 121.246 119.950 -0.003 0.000 2.095 128 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 128 F C 2.533 178.204 175.800 -0.215 0.000 1.104 128 F CA 2.128 60.099 58.000 -0.049 0.000 1.232 128 F CB -0.251 38.782 39.000 0.054 0.000 0.987 128 F HN 0.082 nan 8.300 nan 0.000 0.475 129 S N 0.399 115.996 115.700 -0.172 0.000 2.406 129 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 129 S C 1.832 176.124 174.600 -0.512 0.000 1.020 129 S CA 1.076 58.993 58.200 -0.473 0.000 0.965 129 S CB -0.470 62.222 63.200 -0.847 0.000 0.798 129 S HN 0.462 nan 8.310 nan 0.000 0.488 130 L N 0.772 121.706 121.223 -0.481 0.000 2.109 130 L HA 0.109 4.449 4.340 -0.000 0.000 0.207 130 L C 1.917 178.538 176.870 -0.414 0.000 1.086 130 L CA 1.263 55.849 54.840 -0.423 0.000 0.760 130 L CB -0.302 41.472 42.059 -0.475 0.000 0.910 130 L HN 0.168 nan 8.230 nan 0.000 0.437 131 L N -0.925 120.109 121.223 -0.315 0.000 2.044 131 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 131 L C 2.374 179.139 176.870 -0.176 0.000 1.075 131 L CA 2.169 56.893 54.840 -0.192 0.000 0.747 131 L CB -0.701 41.230 42.059 -0.212 0.000 0.903 131 L HN 0.271 nan 8.230 nan 0.000 0.435 132 T N -1.574 112.738 114.554 -0.404 0.000 2.894 132 T HA 0.015 4.365 4.350 -0.000 0.000 0.258 132 T C 1.347 176.001 174.700 -0.077 0.000 1.043 132 T CA 0.908 62.807 62.100 -0.335 0.000 1.141 132 T CB -0.298 68.111 68.868 -0.765 0.000 0.873 132 T HN 0.444 nan 8.240 nan 0.000 0.449 133 G N 0.210 108.983 108.800 -0.045 0.000 3.186 133 G HA2 0.055 4.015 3.960 -0.000 0.000 0.214 133 G HA3 0.055 4.015 3.960 -0.000 0.000 0.214 133 G C -0.068 174.915 174.900 0.138 0.000 1.222 133 G CA -0.359 44.841 45.100 0.167 0.000 0.921 133 G HN 0.499 nan 8.290 nan 0.000 0.504 134 Y N 0.422 120.768 120.300 0.077 0.000 2.721 134 Y HA 0.217 4.767 4.550 -0.000 0.000 0.329 134 Y C 1.318 177.288 175.900 0.117 0.000 1.211 134 Y CA -0.184 57.965 58.100 0.082 0.000 1.512 134 Y CB 0.278 38.762 38.460 0.040 0.000 1.249 134 Y HN 0.356 nan 8.280 nan 0.000 0.549 135 C N 2.296 121.827 119.300 0.386 0.000 3.318 135 C HA 0.729 5.189 4.460 -0.000 0.000 0.329 135 C C -1.196 173.978 174.990 0.307 0.000 1.449 135 C CA -1.108 58.086 59.018 0.294 0.000 1.397 135 C CB 1.388 29.261 27.740 0.223 0.000 1.810 135 C HN 0.730 nan 8.230 nan 0.000 0.449 136 E N 1.602 121.882 120.200 0.133 0.000 2.231 136 E HA 0.578 4.928 4.350 -0.000 0.000 0.277 136 E C -2.690 173.750 176.600 -0.267 0.000 0.999 136 E CA -1.532 54.863 56.400 -0.008 0.000 0.827 136 E CB 0.263 29.954 29.700 -0.015 0.000 1.101 136 E HN 0.564 nan 8.360 nan 0.000 0.393 137 P HA 0.056 nan 4.420 nan 0.000 0.267 137 P C -1.927 175.093 177.300 -0.465 0.000 1.205 137 P CA -0.838 61.760 63.100 -0.838 0.000 0.765 137 P CB 0.184 31.565 31.700 -0.532 0.000 0.828 138 P HA -0.031 nan 4.420 nan 0.000 0.208 138 P C -0.230 176.981 177.300 -0.147 0.000 1.200 138 P CA 1.278 64.250 63.100 -0.213 0.000 0.924 138 P CB 0.153 31.764 31.700 -0.148 0.000 0.774 139 T N -5.045 109.434 114.554 -0.124 0.000 2.686 139 T HA 0.440 4.790 4.350 -0.000 0.000 0.308 139 T C 0.520 175.189 174.700 -0.052 0.000 1.667 139 T CA -0.201 61.853 62.100 -0.077 0.000 0.987 139 T CB 0.763 69.601 68.868 -0.049 0.000 1.652 139 T HN 0.322 nan 8.240 nan 0.000 0.496 140 G N 0.022 108.802 108.800 -0.033 0.000 2.249 140 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.269 140 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.269 140 G C 0.118 175.016 174.900 -0.004 0.000 0.979 140 G CA 0.827 45.919 45.100 -0.015 0.000 0.644 140 G HN 1.417 nan 8.290 nan 0.000 0.546 141 V N -0.012 119.895 119.914 -0.010 0.000 2.638 141 V HA 0.784 4.904 4.120 -0.000 0.000 0.306 141 V C 0.166 176.258 176.094 -0.003 0.000 1.052 141 V CA -0.379 61.929 62.300 0.014 0.000 0.885 141 V CB 1.787 33.645 31.823 0.059 0.000 0.999 141 V HN 1.029 nan 8.190 nan 0.000 0.424 142 S N 4.493 120.197 115.700 0.007 0.000 2.537 142 S HA 0.843 5.313 4.470 -0.000 0.000 0.301 142 S C -0.066 174.547 174.600 0.022 0.000 1.092 142 S CA -0.781 57.417 58.200 -0.003 0.000 1.048 142 S CB 1.736 64.929 63.200 -0.013 0.000 1.053 142 S HN 0.555 nan 8.310 nan 0.000 0.501 143 L N 1.432 122.666 121.223 0.018 0.000 2.606 143 L HA 0.575 4.915 4.340 -0.000 0.000 0.147 143 L C 1.318 178.187 176.870 -0.001 0.000 1.620 143 L CA -0.884 53.974 54.840 0.030 0.000 3.110 143 L CB -0.091 41.983 42.059 0.026 0.000 3.027 143 L HN 0.712 nan 8.230 nan 0.000 0.899 144 R N -0.682 119.802 120.500 -0.027 0.000 2.517 144 R HA 0.077 4.417 4.340 -0.000 0.000 0.434 144 R C -0.542 175.711 176.300 -0.078 0.000 0.884 144 R CA -0.142 55.936 56.100 -0.036 0.000 1.090 144 R CB 0.525 30.815 30.300 -0.017 0.000 1.601 144 R HN 0.431 nan 8.270 nan 0.000 0.579 145 E N 0.815 120.938 120.200 -0.128 0.000 2.170 145 E HA -0.256 4.094 4.350 -0.000 0.000 0.214 145 E C 0.475 176.922 176.600 -0.256 0.000 1.344 145 E CA 1.343 57.598 56.400 -0.242 0.000 0.714 145 E CB -1.219 28.361 29.700 -0.200 0.000 1.112 145 E HN 0.660 nan 8.360 nan 0.000 0.350 146 G N -1.024 107.665 108.800 -0.185 0.000 2.570 146 G HA2 0.161 4.121 3.960 -0.000 0.000 0.213 146 G HA3 0.161 4.121 3.960 -0.000 0.000 0.213 146 G C 0.163 175.081 174.900 0.030 0.000 1.391 146 G CA -0.046 45.019 45.100 -0.059 0.000 0.533 146 G HN 0.160 nan 8.290 nan 0.000 1.072 147 L N 3.152 124.379 121.223 0.007 0.000 2.399 147 L HA 0.402 4.742 4.340 -0.000 0.000 0.257 147 L C -0.141 176.781 176.870 0.086 0.000 1.236 147 L CA -0.831 54.047 54.840 0.063 0.000 1.144 147 L CB -0.726 41.356 42.059 0.038 0.000 1.379 147 L HN 0.165 nan 8.230 nan 0.000 0.414 148 Y N 0.710 121.016 120.300 0.010 0.000 2.554 148 Y HA -0.113 4.437 4.550 -0.000 0.000 0.353 148 Y C 0.447 176.415 175.900 0.112 0.000 1.269 148 Y CA 0.157 58.297 58.100 0.067 0.000 1.494 148 Y CB 0.320 38.818 38.460 0.064 0.000 1.365 148 Y HN 0.310 nan 8.280 nan 0.000 0.664 149 F N 2.298 122.375 119.950 0.211 0.000 2.404 149 F HA 0.385 4.912 4.527 -0.000 0.000 0.339 149 F C -0.345 175.547 175.800 0.154 0.000 1.105 149 F CA -0.754 57.323 58.000 0.128 0.000 1.087 149 F CB 0.642 39.697 39.000 0.091 0.000 1.143 149 F HN 0.424 nan 8.300 nan 0.000 0.491 150 N N 6.599 124.911 118.700 -0.647 0.000 2.425 150 N HA 0.304 5.044 4.740 -0.000 0.000 0.289 150 N C -2.577 172.583 175.510 -0.584 0.000 1.074 150 N CA -1.651 51.127 53.050 -0.453 0.000 0.905 150 N CB 2.851 41.126 38.487 -0.353 0.000 1.586 150 N HN 0.182 nan 8.380 nan 0.000 0.490 151 P HA 0.067 nan 4.420 nan 0.000 0.219 151 P C 0.085 177.199 177.300 -0.311 0.000 1.154 151 P CA 0.987 63.885 63.100 -0.337 0.000 0.826 151 P CB 0.124 31.653 31.700 -0.286 0.000 0.795 152 Y N -0.313 119.915 120.300 -0.120 0.000 2.930 152 Y HA 0.391 4.941 4.550 -0.000 0.000 0.386 152 Y C 0.003 175.864 175.900 -0.065 0.000 1.185 152 Y CA -0.182 57.840 58.100 -0.130 0.000 1.922 152 Y CB -0.999 37.316 38.460 -0.240 0.000 2.006 152 Y HN -0.143 nan 8.280 nan 0.000 0.431 153 F N 0.656 120.589 119.950 -0.030 0.000 2.654 153 F HA 0.480 5.007 4.527 -0.000 0.000 0.314 153 F C -2.986 172.822 175.800 0.014 0.000 1.116 153 F CA -2.762 55.264 58.000 0.043 0.000 1.017 153 F CB 1.874 40.837 39.000 -0.063 0.000 1.285 153 F HN -0.140 nan 8.300 nan 0.000 0.448 154 P HA 0.260 nan 4.420 nan 0.000 0.261 154 P C 0.340 177.707 177.300 0.113 0.000 1.203 154 P CA 1.652 64.685 63.100 -0.113 0.000 0.767 154 P CB 0.566 32.118 31.700 -0.247 0.000 0.785 155 G N 3.662 112.520 108.800 0.097 0.000 2.175 155 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 155 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 155 G C 0.676 175.629 174.900 0.088 0.000 0.982 155 G CA 0.293 45.462 45.100 0.115 0.000 0.641 155 G HN 0.455 nan 8.290 nan 0.000 0.527 156 Q N -2.241 117.592 119.800 0.055 0.000 2.222 156 Q HA -0.211 4.129 4.340 -0.000 0.000 0.207 156 Q C 0.812 176.559 176.000 -0.421 0.000 0.743 156 Q CA 2.515 58.182 55.803 -0.227 0.000 1.425 156 Q CB -1.926 26.597 28.738 -0.359 0.000 1.853 156 Q HN 2.299 nan 8.270 nan 0.000 0.628 157 A N 0.850 123.611 122.820 -0.098 0.000 2.335 157 A HA 0.797 5.117 4.320 -0.000 0.000 0.304 157 A C -0.348 177.163 177.584 -0.122 0.000 1.118 157 A CA -0.101 51.881 52.037 -0.091 0.000 0.757 157 A CB 0.912 19.951 19.000 0.065 0.000 1.188 157 A HN 0.739 nan 8.150 nan 0.000 0.460 158 I N 0.243 120.607 120.570 -0.344 0.000 2.785 158 I HA 0.455 4.625 4.170 -0.000 0.000 0.277 158 I C 0.407 176.312 176.117 -0.354 0.000 1.591 158 I CA 0.183 61.228 61.300 -0.426 0.000 1.150 158 I CB 0.763 38.724 38.000 -0.066 0.000 1.550 158 I HN 1.680 nan 8.210 nan 0.000 0.414 159 G N 6.034 114.802 108.800 -0.054 0.000 3.015 159 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.232 159 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.232 159 G C 0.496 175.432 174.900 0.060 0.000 1.148 159 G CA 1.409 46.536 45.100 0.045 0.000 0.851 159 G HN 0.898 nan 8.290 nan 0.000 0.555 160 M N 1.517 121.102 119.600 -0.024 0.000 2.277 160 M HA 0.667 5.147 4.480 -0.000 0.000 0.350 160 M C 0.520 176.595 176.300 -0.376 0.000 1.180 160 M CA -0.062 55.192 55.300 -0.077 0.000 1.103 160 M CB 1.428 34.054 32.600 0.044 0.000 1.577 160 M HN 0.575 nan 8.290 nan 0.000 0.459 161 A N 5.375 127.832 122.820 -0.605 0.000 2.286 161 A HA 0.673 4.993 4.320 -0.000 0.000 0.286 161 A C -2.517 174.669 177.584 -0.663 0.000 1.097 161 A CA -1.441 49.931 52.037 -1.109 0.000 0.821 161 A CB -0.245 18.329 19.000 -0.709 0.000 1.076 161 A HN 0.637 nan 8.150 nan 0.000 0.490 162 P HA 0.293 nan 4.420 nan 0.000 0.238 162 P C -2.333 174.814 177.300 -0.255 0.000 1.794 162 P CA -1.138 61.545 63.100 -0.694 0.000 1.088 162 P CB 0.114 31.238 31.700 -0.960 0.000 1.923 163 P HA 0.108 nan 4.420 nan 0.000 0.255 163 P C 0.841 178.130 177.300 -0.019 0.000 1.427 163 P CA 0.208 63.272 63.100 -0.061 0.000 0.863 163 P CB -0.061 31.614 31.700 -0.042 0.000 1.444 164 I N -2.334 118.231 120.570 -0.008 0.000 2.852 164 I HA -0.091 4.079 4.170 -0.000 0.000 0.264 164 I C 1.845 177.953 176.117 -0.015 0.000 1.179 164 I CA 1.031 62.327 61.300 -0.007 0.000 1.480 164 I CB -1.109 36.889 38.000 -0.002 0.000 1.111 164 I HN 0.060 nan 8.210 nan 0.000 0.441 165 Y N 1.727 122.013 120.300 -0.023 0.000 2.436 165 Y HA 0.172 4.722 4.550 -0.000 0.000 0.288 165 Y C 1.013 176.906 175.900 -0.012 0.000 1.112 165 Y CA -0.117 57.976 58.100 -0.011 0.000 1.220 165 Y CB 0.334 38.790 38.460 -0.008 0.000 1.073 165 Y HN 0.119 nan 8.280 nan 0.000 0.552 166 N N 3.400 122.220 118.700 0.200 0.000 2.256 166 N HA -0.151 4.589 4.740 -0.000 0.000 0.277 166 N C -0.438 175.141 175.510 0.115 0.000 1.362 166 N CA 0.462 53.585 53.050 0.122 0.000 0.861 166 N CB 0.172 38.682 38.487 0.039 0.000 1.136 166 N HN 0.441 nan 8.380 nan 0.000 0.492 167 E N 3.225 123.515 120.200 0.150 0.000 2.175 167 E HA 0.289 4.639 4.350 -0.000 0.000 0.278 167 E C -0.440 176.192 176.600 0.053 0.000 0.969 167 E CA -0.672 55.789 56.400 0.103 0.000 0.796 167 E CB 1.086 30.896 29.700 0.184 0.000 1.104 167 E HN 0.190 nan 8.360 nan 0.000 0.395 168 V N 3.676 123.599 119.914 0.015 0.000 5.548 168 V HA 0.604 4.724 4.120 -0.000 0.000 0.276 168 V C -0.581 175.509 176.094 -0.008 0.000 1.512 168 V CA -0.809 61.481 62.300 -0.017 0.000 0.718 168 V CB 0.765 32.550 31.823 -0.063 0.000 1.393 168 V HN 0.723 nan 8.190 nan 0.000 0.415 169 L N 0.247 121.424 121.223 -0.077 0.000 4.992 169 L HA 0.301 4.641 4.340 -0.000 0.000 0.225 169 L C -1.001 175.755 176.870 -0.190 0.000 1.061 169 L CA 0.091 54.871 54.840 -0.100 0.000 0.878 169 L CB 0.928 43.044 42.059 0.095 0.000 1.436 169 L HN 0.790 nan 8.230 nan 0.000 0.295 170 E N 3.623 123.575 120.200 -0.414 0.000 2.406 170 E HA 0.184 4.534 4.350 -0.000 0.000 0.299 170 E C -1.782 174.611 176.600 -0.346 0.000 1.073 170 E CA 0.001 56.241 56.400 -0.267 0.000 0.681 170 E CB 0.181 29.766 29.700 -0.191 0.000 1.217 170 E HN 0.330 nan 8.360 nan 0.000 0.413 171 F N 1.471 121.432 119.950 0.018 0.000 2.313 171 F HA 0.206 4.733 4.527 -0.000 0.000 0.369 171 F C 1.565 177.381 175.800 0.027 0.000 1.109 171 F CA -0.738 57.276 58.000 0.023 0.000 1.132 171 F CB 0.716 39.724 39.000 0.014 0.000 1.291 171 F HN 0.164 nan 8.300 nan 0.000 0.496 172 D N 1.610 122.098 120.400 0.147 0.000 2.421 172 D HA -0.304 4.336 4.640 -0.000 0.000 0.195 172 D C 1.596 177.961 176.300 0.107 0.000 1.022 172 D CA 1.944 56.008 54.000 0.108 0.000 0.871 172 D CB 0.029 40.883 40.800 0.091 0.000 1.026 172 D HN 0.508 nan 8.370 nan 0.000 0.462 173 D N -0.173 120.288 120.400 0.102 0.000 2.371 173 D HA 0.169 4.809 4.640 -0.000 0.000 0.234 173 D C 0.352 176.698 176.300 0.076 0.000 1.049 173 D CA 1.030 55.075 54.000 0.075 0.000 0.907 173 D CB -0.479 40.353 40.800 0.054 0.000 0.891 173 D HN 0.487 nan 8.370 nan 0.000 0.531 174 G N 0.282 109.160 108.800 0.129 0.000 2.778 174 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 174 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 174 G C -0.210 174.676 174.900 -0.023 0.000 1.309 174 G CA -0.061 45.106 45.100 0.112 0.000 0.904 174 G HN 0.450 nan 8.290 nan 0.000 0.593 175 T N 0.585 115.025 114.554 -0.191 0.000 3.012 175 T HA 0.685 5.035 4.350 -0.000 0.000 0.330 175 T C -3.074 171.370 174.700 -0.426 0.000 1.321 175 T CA -1.186 60.679 62.100 -0.393 0.000 1.067 175 T CB 2.409 70.906 68.868 -0.618 0.000 1.235 175 T HN 0.570 nan 8.240 nan 0.000 0.479 176 P HA 0.468 nan 4.420 nan 0.000 0.268 176 P C -0.799 176.371 177.300 -0.218 0.000 1.204 176 P CA -0.367 62.642 63.100 -0.151 0.000 0.768 176 P CB 0.301 31.948 31.700 -0.088 0.000 0.842 177 A N 2.026 124.796 122.820 -0.083 0.000 2.801 177 A HA 0.457 4.777 4.320 -0.000 0.000 0.344 177 A C 0.645 178.147 177.584 -0.136 0.000 1.322 177 A CA -0.351 51.655 52.037 -0.053 0.000 0.913 177 A CB -0.391 18.719 19.000 0.182 0.000 1.140 177 A HN 0.529 nan 8.150 nan 0.000 0.487 178 T N -0.101 114.342 114.554 -0.186 0.000 2.771 178 T HA 0.263 4.613 4.350 -0.000 0.000 0.290 178 T C 1.418 175.806 174.700 -0.521 0.000 1.005 178 T CA -0.038 61.853 62.100 -0.348 0.000 0.944 178 T CB 0.379 69.181 68.868 -0.110 0.000 1.147 178 T HN 0.451 nan 8.240 nan 0.000 0.534 179 M N 0.520 119.729 119.600 -0.651 0.000 2.067 179 M HA -0.093 4.387 4.480 -0.000 0.000 0.260 179 M C 2.536 178.728 176.300 -0.180 0.000 1.069 179 M CA 1.925 56.985 55.300 -0.399 0.000 1.117 179 M CB -0.637 31.874 32.600 -0.149 0.000 1.334 179 M HN 0.799 nan 8.290 nan 0.000 0.407 180 S N 0.053 115.699 115.700 -0.090 0.000 2.348 180 S HA -0.199 4.271 4.470 -0.000 0.000 0.221 180 S C 1.712 176.365 174.600 0.088 0.000 1.033 180 S CA 1.116 59.331 58.200 0.025 0.000 1.010 180 S CB -0.495 62.765 63.200 0.101 0.000 0.891 180 S HN 0.501 nan 8.310 nan 0.000 0.442 181 Q N 0.541 120.350 119.800 0.016 0.000 2.291 181 Q HA -0.023 4.317 4.340 -0.000 0.000 0.206 181 Q C 1.984 178.007 176.000 0.039 0.000 0.976 181 Q CA 0.805 56.614 55.803 0.010 0.000 0.875 181 Q CB -0.279 28.422 28.738 -0.063 0.000 0.927 181 Q HN 0.382 nan 8.270 nan 0.000 0.450 182 V N 0.034 119.960 119.914 0.020 0.000 3.235 182 V HA -0.020 4.100 4.120 -0.000 0.000 0.259 182 V C 1.881 178.027 176.094 0.087 0.000 1.133 182 V CA 1.156 63.499 62.300 0.071 0.000 1.128 182 V CB -0.031 31.805 31.823 0.021 0.000 0.757 182 V HN 0.354 nan 8.190 nan 0.000 0.469 183 A N 0.013 122.886 122.820 0.089 0.000 1.903 183 A HA -0.112 4.208 4.320 -0.000 0.000 0.213 183 A C 2.243 180.046 177.584 0.365 0.000 1.185 183 A CA 1.498 53.609 52.037 0.124 0.000 0.628 183 A CB -0.462 18.452 19.000 -0.144 0.000 0.830 183 A HN 0.509 nan 8.150 nan 0.000 0.446 184 K N -0.113 120.554 120.400 0.446 0.000 2.113 184 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 184 K C 0.964 177.770 176.600 0.344 0.000 1.047 184 K CA 2.026 58.569 56.287 0.427 0.000 0.928 184 K CB -0.305 32.317 32.500 0.203 0.000 0.716 184 K HN 0.361 nan 8.250 nan 0.000 0.446 185 D N 0.635 121.181 120.400 0.244 0.000 2.103 185 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 185 D C 1.953 178.376 176.300 0.205 0.000 0.978 185 D CA 0.954 55.076 54.000 0.204 0.000 0.829 185 D CB -0.500 40.416 40.800 0.194 0.000 0.981 185 D HN 0.102 nan 8.370 nan 0.000 0.464 186 V N 0.392 120.413 119.914 0.180 0.000 2.490 186 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 186 V C 2.237 178.455 176.094 0.207 0.000 1.061 186 V CA 1.576 63.981 62.300 0.175 0.000 1.064 186 V CB -0.307 31.585 31.823 0.114 0.000 0.670 186 V HN 0.256 nan 8.190 nan 0.000 0.461 187 C N -0.572 118.842 119.300 0.190 0.000 2.486 187 C HA -0.073 4.387 4.460 -0.000 0.000 0.279 187 C C 2.751 177.731 174.990 -0.017 0.000 1.302 187 C CA 1.512 60.586 59.018 0.093 0.000 1.720 187 C CB -1.171 26.675 27.740 0.176 0.000 2.030 187 C HN 0.624 nan 8.230 nan 0.000 0.490 188 T N 0.645 115.243 114.554 0.073 0.000 2.929 188 T HA -0.143 4.207 4.350 -0.000 0.000 0.271 188 T C 1.357 176.032 174.700 -0.042 0.000 1.085 188 T CA 1.266 63.353 62.100 -0.022 0.000 1.125 188 T CB -0.322 68.606 68.868 0.100 0.000 0.874 188 T HN 0.614 nan 8.240 nan 0.000 0.494 189 F N 0.932 120.849 119.950 -0.056 0.000 2.317 189 F HA 0.267 4.794 4.527 -0.000 0.000 0.293 189 F C 1.750 177.558 175.800 0.014 0.000 1.085 189 F CA 0.559 58.548 58.000 -0.018 0.000 1.390 189 F CB -0.197 38.820 39.000 0.027 0.000 1.077 189 F HN -0.015 nan 8.300 nan 0.000 0.517 190 L N 0.278 121.510 121.223 0.016 0.000 2.275 190 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 190 L C 2.492 179.233 176.870 -0.214 0.000 1.119 190 L CA 1.136 55.909 54.840 -0.112 0.000 0.790 190 L CB -0.565 41.475 42.059 -0.032 0.000 0.919 190 L HN 0.180 nan 8.230 nan 0.000 0.443 191 R N 0.058 120.416 120.500 -0.238 0.000 2.061 191 R HA -0.253 4.087 4.340 -0.000 0.000 0.230 191 R C 2.167 178.309 176.300 -0.264 0.000 1.140 191 R CA 1.996 57.930 56.100 -0.278 0.000 0.940 191 R CB -0.943 29.087 30.300 -0.449 0.000 0.839 191 R HN 0.342 nan 8.270 nan 0.000 0.429 192 W N 0.715 121.726 121.300 -0.482 0.000 2.364 192 W HA -0.144 4.516 4.660 -0.000 0.000 0.281 192 W C 1.740 177.987 176.519 -0.454 0.000 1.219 192 W CA 1.962 59.037 57.345 -0.451 0.000 1.220 192 W CB -0.226 28.946 29.460 -0.480 0.000 1.127 192 W HN 0.300 nan 8.180 nan 0.000 0.556 193 A N 0.126 122.665 122.820 -0.468 0.000 1.970 193 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 193 A C 2.007 179.322 177.584 -0.449 0.000 1.170 193 A CA 1.651 53.346 52.037 -0.569 0.000 0.645 193 A CB -1.181 17.539 19.000 -0.467 0.000 0.816 193 A HN 0.338 nan 8.150 nan 0.000 0.447 194 A N -1.430 121.190 122.820 -0.334 0.000 2.123 194 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 194 A C 0.964 178.395 177.584 -0.254 0.000 1.152 194 A CA 1.053 52.954 52.037 -0.227 0.000 0.728 194 A CB -0.006 18.903 19.000 -0.151 0.000 0.814 194 A HN 0.475 nan 8.150 nan 0.000 0.464 195 E N -0.616 119.385 120.200 -0.331 0.000 2.934 195 E HA 0.194 4.544 4.350 -0.000 0.000 0.343 195 E C -2.512 173.863 176.600 -0.376 0.000 1.148 195 E CA -1.319 54.918 56.400 -0.273 0.000 0.803 195 E CB 1.062 30.686 29.700 -0.126 0.000 1.541 195 E HN 0.103 nan 8.360 nan 0.000 0.380 196 P HA -0.162 nan 4.420 nan 0.000 0.223 196 P C 1.087 178.241 177.300 -0.244 0.000 1.151 196 P CA 0.768 63.382 63.100 -0.810 0.000 0.787 196 P CB 0.203 31.374 31.700 -0.882 0.000 0.788 197 E N -0.651 119.458 120.200 -0.152 0.000 2.347 197 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 197 E C 1.731 178.379 176.600 0.080 0.000 1.008 197 E CA 0.596 56.987 56.400 -0.015 0.000 0.852 197 E CB -1.348 28.329 29.700 -0.038 0.000 0.783 197 E HN 0.363 nan 8.360 nan 0.000 0.505 198 H N 2.440 121.487 119.070 -0.039 0.000 2.294 198 H HA -0.238 4.318 4.556 -0.000 0.000 0.282 198 H C 0.945 176.303 175.328 0.050 0.000 1.128 198 H CA 2.784 58.829 56.048 -0.005 0.000 1.161 198 H CB -0.071 29.674 29.762 -0.029 0.000 1.354 198 H HN 0.197 nan 8.280 nan 0.000 0.474 199 D N -0.883 119.707 120.400 0.317 0.000 2.149 199 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 199 D C 2.359 178.747 176.300 0.148 0.000 0.972 199 D CA 0.817 54.974 54.000 0.261 0.000 0.835 199 D CB -0.650 40.356 40.800 0.344 0.000 0.966 199 D HN 0.584 nan 8.370 nan 0.000 0.476 200 H N 1.685 120.794 119.070 0.066 0.000 2.293 200 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 200 H C 2.211 177.536 175.328 -0.005 0.000 1.082 200 H CA 1.890 57.957 56.048 0.033 0.000 1.308 200 H CB 0.337 30.116 29.762 0.030 0.000 1.375 200 H HN 0.117 nan 8.280 nan 0.000 0.495 201 R N 1.006 121.505 120.500 -0.001 0.000 2.091 201 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 201 R C 2.130 178.359 176.300 -0.118 0.000 1.136 201 R CA 1.778 57.830 56.100 -0.080 0.000 0.959 201 R CB -0.358 29.908 30.300 -0.057 0.000 0.856 201 R HN 0.209 nan 8.270 nan 0.000 0.437 202 K N 0.233 120.561 120.400 -0.119 0.000 2.283 202 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 202 K C 2.253 178.805 176.600 -0.081 0.000 1.048 202 K CA 1.068 57.291 56.287 -0.106 0.000 0.948 202 K CB -0.084 32.343 32.500 -0.122 0.000 0.742 202 K HN 0.253 nan 8.250 nan 0.000 0.458 203 R N 0.854 121.294 120.500 -0.100 0.000 2.075 203 R HA 0.012 4.352 4.340 -0.000 0.000 0.226 203 R C 2.130 178.354 176.300 -0.127 0.000 1.114 203 R CA 0.931 56.970 56.100 -0.101 0.000 0.972 203 R CB 0.052 30.277 30.300 -0.126 0.000 0.869 203 R HN 0.119 nan 8.270 nan 0.000 0.437 204 M N -0.404 119.086 119.600 -0.183 0.000 2.132 204 M HA -0.020 4.460 4.480 -0.000 0.000 0.263 204 M C 2.362 178.606 176.300 -0.093 0.000 1.065 204 M CA 1.680 56.892 55.300 -0.148 0.000 1.122 204 M CB -0.615 31.886 32.600 -0.165 0.000 1.365 204 M HN 0.333 nan 8.290 nan 0.000 0.411 205 G N 1.299 110.046 108.800 -0.087 0.000 2.469 205 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 205 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 205 G C 1.498 176.367 174.900 -0.052 0.000 1.150 205 G CA 1.092 46.153 45.100 -0.065 0.000 0.763 205 G HN 0.388 nan 8.290 nan 0.000 0.561 206 L N 0.420 121.612 121.223 -0.051 0.000 2.046 206 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 206 L C 2.705 179.554 176.870 -0.035 0.000 1.077 206 L CA 2.191 57.008 54.840 -0.037 0.000 0.747 206 L CB -0.440 41.601 42.059 -0.031 0.000 0.896 206 L HN 0.165 nan 8.230 nan 0.000 0.432 207 K N -0.992 119.382 120.400 -0.044 0.000 2.057 207 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 207 K C 2.143 178.723 176.600 -0.034 0.000 1.050 207 K CA 1.649 57.914 56.287 -0.037 0.000 0.935 207 K CB -0.404 32.069 32.500 -0.045 0.000 0.715 207 K HN 0.345 nan 8.250 nan 0.000 0.439 208 M N 1.351 120.927 119.600 -0.039 0.000 2.108 208 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 208 M C 1.854 178.137 176.300 -0.030 0.000 1.066 208 M CA 1.756 57.036 55.300 -0.034 0.000 1.107 208 M CB -0.399 32.178 32.600 -0.038 0.000 1.356 208 M HN 0.147 nan 8.290 nan 0.000 0.406 209 L N -0.327 120.878 121.223 -0.030 0.000 2.056 209 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 209 L C 2.486 179.342 176.870 -0.024 0.000 1.078 209 L CA 0.856 55.679 54.840 -0.027 0.000 0.749 209 L CB -0.806 41.237 42.059 -0.027 0.000 0.901 209 L HN 0.283 nan 8.230 nan 0.000 0.433 210 L N -1.175 120.035 121.223 -0.022 0.000 2.046 210 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 210 L C 2.762 179.622 176.870 -0.016 0.000 1.077 210 L CA 1.029 55.859 54.840 -0.018 0.000 0.747 210 L CB -0.350 41.699 42.059 -0.016 0.000 0.896 210 L HN 0.292 nan 8.230 nan 0.000 0.432 211 M N -1.428 118.162 119.600 -0.017 0.000 2.077 211 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 211 M C 2.356 178.647 176.300 -0.014 0.000 1.070 211 M CA 1.930 57.221 55.300 -0.014 0.000 1.125 211 M CB -0.764 31.827 32.600 -0.015 0.000 1.339 211 M HN 0.216 nan 8.290 nan 0.000 0.409 212 M N -0.066 119.522 119.600 -0.018 0.000 2.279 212 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 212 M C 1.840 178.126 176.300 -0.023 0.000 1.062 212 M CA 1.282 56.570 55.300 -0.021 0.000 1.099 212 M CB -0.927 31.657 32.600 -0.025 0.000 1.394 212 M HN 0.327 nan 8.290 nan 0.000 0.426 213 G N -1.252 107.535 108.800 -0.022 0.000 2.598 213 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.215 213 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.215 213 G C 1.361 176.252 174.900 -0.015 0.000 1.131 213 G CA 0.574 45.661 45.100 -0.022 0.000 0.785 213 G HN 0.466 nan 8.290 nan 0.000 0.539 214 L N -0.810 120.407 121.223 -0.011 0.000 2.445 214 L HA 0.444 4.784 4.340 -0.000 0.000 0.207 214 L C 2.513 179.384 176.870 0.002 0.000 1.053 214 L CA 0.389 55.227 54.840 -0.003 0.000 0.841 214 L CB -0.018 42.039 42.059 -0.003 0.000 1.074 214 L HN 0.067 nan 8.230 nan 0.000 0.479 215 L N -0.720 120.503 121.223 -0.000 0.000 2.027 215 L HA -0.209 4.131 4.340 -0.000 0.000 0.206 215 L C 2.445 179.322 176.870 0.012 0.000 1.074 215 L CA 1.311 56.155 54.840 0.006 0.000 0.745 215 L CB -0.542 41.518 42.059 0.003 0.000 0.898 215 L HN 0.289 nan 8.230 nan 0.000 0.433 216 L N -0.185 121.036 121.223 -0.004 0.000 1.963 216 L HA -0.232 4.108 4.340 -0.000 0.000 0.220 216 L C -0.049 176.823 176.870 0.002 0.000 1.076 216 L CA 2.048 56.878 54.840 -0.017 0.000 0.772 216 L CB -1.599 40.428 42.059 -0.054 0.000 0.892 216 L HN 0.209 nan 8.230 nan 0.000 0.435 217 P HA -0.183 nan 4.420 nan 0.000 0.215 217 P C 1.941 179.312 177.300 0.118 0.000 1.153 217 P CA 1.346 64.481 63.100 0.058 0.000 0.853 217 P CB 0.039 31.760 31.700 0.035 0.000 0.788 218 L N -1.026 120.238 121.223 0.068 0.000 2.013 218 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 218 L C 2.321 179.238 176.870 0.078 0.000 1.073 218 L CA 1.580 56.456 54.840 0.060 0.000 0.753 218 L CB -1.012 41.066 42.059 0.031 0.000 0.890 218 L HN -0.111 nan 8.230 nan 0.000 0.432 219 V N -1.504 118.461 119.914 0.086 0.000 2.427 219 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 219 V C 2.149 178.338 176.094 0.157 0.000 1.051 219 V CA 1.476 63.834 62.300 0.097 0.000 1.048 219 V CB -0.683 31.186 31.823 0.076 0.000 0.666 219 V HN 0.366 nan 8.190 nan 0.000 0.456 220 Y N 1.629 121.938 120.300 0.014 0.000 2.097 220 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 220 Y C 2.461 178.380 175.900 0.033 0.000 1.152 220 Y CA 1.529 59.636 58.100 0.012 0.000 1.136 220 Y CB -0.847 37.612 38.460 -0.001 0.000 0.975 220 Y HN 0.170 nan 8.280 nan 0.000 0.498 221 A N -0.271 122.620 122.820 0.117 0.000 1.972 221 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 221 A C 2.392 180.001 177.584 0.041 0.000 1.169 221 A CA 1.891 53.941 52.037 0.022 0.000 0.635 221 A CB -0.780 18.250 19.000 0.050 0.000 0.810 221 A HN 0.583 nan 8.150 nan 0.000 0.446 222 M N -0.654 118.981 119.600 0.059 0.000 2.086 222 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 222 M C 2.247 178.631 176.300 0.140 0.000 1.067 222 M CA 2.159 57.502 55.300 0.072 0.000 1.116 222 M CB -0.209 32.427 32.600 0.059 0.000 1.348 222 M HN 0.521 nan 8.290 nan 0.000 0.407 223 K N -0.270 120.203 120.400 0.122 0.000 2.217 223 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 223 K C 1.922 178.622 176.600 0.166 0.000 1.051 223 K CA 1.106 57.500 56.287 0.178 0.000 0.952 223 K CB -0.113 32.462 32.500 0.126 0.000 0.736 223 K HN 0.016 nan 8.250 nan 0.000 0.453 224 R N 0.314 120.816 120.500 0.002 0.000 2.073 224 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 224 R C 2.333 178.689 176.300 0.093 0.000 1.120 224 R CA 1.655 57.724 56.100 -0.051 0.000 0.967 224 R CB -1.002 29.172 30.300 -0.209 0.000 0.862 224 R HN 0.575 nan 8.270 nan 0.000 0.436 225 H N 0.910 119.989 119.070 0.015 0.000 2.353 225 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 225 H C 1.408 176.761 175.328 0.041 0.000 1.090 225 H CA 1.696 57.758 56.048 0.023 0.000 1.327 225 H CB 0.348 30.118 29.762 0.014 0.000 1.383 225 H HN 0.061 nan 8.280 nan 0.000 0.508 226 K N -0.504 119.954 120.400 0.096 0.000 2.167 226 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 226 K C 1.855 178.404 176.600 -0.086 0.000 1.052 226 K CA 0.916 57.183 56.287 -0.032 0.000 0.956 226 K CB -0.020 32.501 32.500 0.033 0.000 0.735 226 K HN 0.273 nan 8.250 nan 0.000 0.451 227 W N 0.730 121.987 121.300 -0.071 0.000 2.800 227 W HA 0.045 4.705 4.660 -0.000 0.000 0.249 227 W C 2.259 178.729 176.519 -0.081 0.000 1.294 227 W CA 0.270 57.575 57.345 -0.066 0.000 1.402 227 W CB -0.165 29.262 29.460 -0.056 0.000 1.126 227 W HN -0.009 nan 8.180 nan 0.000 0.652 228 S N 0.395 116.136 115.700 0.069 0.000 2.393 228 S HA -0.289 4.181 4.470 -0.000 0.000 0.235 228 S C 1.910 176.500 174.600 -0.016 0.000 1.061 228 S CA 2.335 60.532 58.200 -0.005 0.000 1.129 228 S CB -0.770 62.363 63.200 -0.112 0.000 1.011 228 S HN 0.048 nan 8.310 nan 0.000 0.436 229 V N 1.877 121.748 119.914 -0.071 0.000 2.317 229 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 229 V C 2.168 178.235 176.094 -0.045 0.000 1.065 229 V CA 2.124 64.378 62.300 -0.076 0.000 1.049 229 V CB -0.787 30.963 31.823 -0.122 0.000 0.651 229 V HN 0.477 nan 8.190 nan 0.000 0.450 230 L N -1.112 120.096 121.223 -0.026 0.000 2.270 230 L HA 0.001 4.340 4.340 -0.000 0.000 0.210 230 L C 2.570 179.492 176.870 0.085 0.000 1.104 230 L CA 0.759 55.614 54.840 0.026 0.000 0.804 230 L CB -0.565 41.517 42.059 0.039 0.000 0.937 230 L HN 0.208 nan 8.230 nan 0.000 0.450 231 K N 0.466 120.931 120.400 0.109 0.000 2.148 231 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 231 K C 2.110 178.734 176.600 0.041 0.000 1.050 231 K CA 1.574 57.911 56.287 0.083 0.000 0.942 231 K CB -0.298 32.247 32.500 0.074 0.000 0.724 231 K HN 0.371 nan 8.250 nan 0.000 0.446 232 S N 0.874 116.588 115.700 0.023 0.000 2.540 232 S HA 0.027 4.497 4.470 -0.000 0.000 0.218 232 S C 0.626 175.230 174.600 0.006 0.000 0.977 232 S CA -0.685 57.521 58.200 0.011 0.000 0.918 232 S CB -0.201 63.001 63.200 0.002 0.000 0.806 232 S HN 0.266 nan 8.310 nan 0.000 0.496 233 R N 1.970 122.474 120.500 0.006 0.000 2.585 233 R HA 0.184 4.524 4.340 -0.000 0.000 0.275 233 R C -0.749 175.554 176.300 0.006 0.000 1.018 233 R CA 0.120 56.221 56.100 0.001 0.000 1.072 233 R CB 0.144 30.442 30.300 -0.003 0.000 0.953 233 R HN 0.173 nan 8.270 nan 0.000 0.419 234 K N 4.467 124.870 120.400 0.004 0.000 2.207 234 K HA 0.414 4.734 4.320 -0.000 0.000 0.255 234 K C -0.445 176.162 176.600 0.011 0.000 0.941 234 K CA -0.796 55.496 56.287 0.008 0.000 0.825 234 K CB 1.891 34.396 32.500 0.008 0.000 1.119 234 K HN 0.465 nan 8.250 nan 0.000 0.430 235 L N 1.117 122.349 121.223 0.015 0.000 2.322 235 L HA 0.799 5.139 4.340 -0.000 0.000 0.269 235 L C -0.329 176.563 176.870 0.037 0.000 1.012 235 L CA -1.091 53.763 54.840 0.023 0.000 0.815 235 L CB 1.830 43.898 42.059 0.015 0.000 1.295 235 L HN 0.734 nan 8.230 nan 0.000 0.438 236 A N 1.166 124.021 122.820 0.057 0.000 2.486 236 A HA 0.620 4.940 4.320 -0.000 0.000 0.300 236 A C -2.082 175.592 177.584 0.151 0.000 1.048 236 A CA -0.382 51.703 52.037 0.080 0.000 0.696 236 A CB 1.569 20.600 19.000 0.052 0.000 1.278 236 A HN 0.543 nan 8.150 nan 0.000 0.405 237 Y N 1.720 122.019 120.300 -0.002 0.000 2.328 237 Y HA 0.630 5.180 4.550 -0.000 0.000 0.333 237 Y C -0.012 175.887 175.900 -0.002 0.000 0.958 237 Y CA -1.075 57.024 58.100 -0.002 0.000 1.167 237 Y CB 1.311 39.771 38.460 -0.001 0.000 1.151 237 Y HN 0.638 nan 8.280 nan 0.000 0.470 238 R N 6.938 127.344 120.500 -0.156 0.000 2.587 238 R HA 0.347 4.687 4.340 -0.000 0.000 0.283 238 R C -2.501 173.594 176.300 -0.341 0.000 1.472 238 R CA -1.640 54.322 56.100 -0.231 0.000 1.578 238 R CB 0.493 30.739 30.300 -0.091 0.000 1.130 238 R HN 0.506 nan 8.270 nan 0.000 0.602 239 P HA 0.248 nan 4.420 nan 0.000 0.274 239 P C -2.410 174.759 177.300 -0.219 0.000 1.237 239 P CA -1.325 61.516 63.100 -0.432 0.000 0.793 239 P CB 0.093 31.475 31.700 -0.531 0.000 0.977 240 P HA 0.164 nan 4.420 nan 0.000 0.274 240 P C -1.141 176.115 177.300 -0.074 0.000 1.231 240 P CA -0.121 62.928 63.100 -0.085 0.000 0.790 240 P CB 0.597 32.263 31.700 -0.056 0.000 0.951 241 K N 0.000 120.367 120.400 -0.056 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 241 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543