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 1i1h_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEYDYIRDGN AIYERSFAII RAEADLSRFS EEEADLAVRM VHACGSVEAT DATA SEQUENCE RQFVFSPDFV SSARAALKAG APILCDAEMV AHGVTRARLP AGNEVICTLR DATA SEQUENCE DPRTPALAAE IGNTRSAAAL KLWSERLAGS VVAIGNAPTA LFFLLEMLRD DATA SEQUENCE GAPKPAAILG MPVGFVGAAE SKDALAENSY GVPFAIVRGR LGGSAMTAAA DATA SEQUENCE LNSLARPGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.047 177.300 -0.422 0.000 1.155 2 P CA 0.000 62.909 63.100 -0.319 0.000 0.800 2 P CB 0.000 31.422 31.700 -0.464 0.000 0.726 3 E N 1.488 121.429 120.200 -0.431 0.000 2.220 3 E HA 0.265 4.614 4.350 -0.002 0.000 0.256 3 E C -1.349 175.064 176.600 -0.312 0.000 0.881 3 E CA -0.436 55.789 56.400 -0.292 0.000 0.766 3 E CB 0.646 30.275 29.700 -0.117 0.000 1.187 3 E HN 0.467 nan 8.360 nan 0.000 0.419 4 Y N 2.717 123.075 120.300 0.096 0.000 2.393 4 Y HA 0.116 4.665 4.550 -0.002 0.000 0.338 4 Y C 0.793 176.849 175.900 0.260 0.000 1.029 4 Y CA -0.484 57.708 58.100 0.154 0.000 1.239 4 Y CB 0.894 39.415 38.460 0.102 0.000 1.170 4 Y HN 0.505 nan 8.280 nan 0.000 0.515 5 D N 3.576 124.174 120.400 0.331 0.000 3.071 5 D HA 0.060 4.699 4.640 -0.002 0.000 0.259 5 D C -0.751 175.680 176.300 0.219 0.000 1.331 5 D CA -0.363 53.761 54.000 0.207 0.000 0.861 5 D CB -0.615 40.249 40.800 0.106 0.000 1.059 5 D HN 0.441 nan 8.370 nan 0.000 0.486 6 Y N -1.244 119.107 120.300 0.086 0.000 2.354 6 Y HA 0.501 5.050 4.550 -0.002 0.000 0.322 6 Y C 0.367 176.285 175.900 0.031 0.000 1.253 6 Y CA -1.526 56.605 58.100 0.051 0.000 1.272 6 Y CB 0.659 39.141 38.460 0.036 0.000 1.255 6 Y HN -0.202 nan 8.280 nan 0.000 0.500 7 I N 3.491 124.024 120.570 -0.061 0.000 2.556 7 I HA 0.154 4.323 4.170 -0.002 0.000 0.284 7 I C 0.485 176.486 176.117 -0.192 0.000 1.114 7 I CA -0.090 61.128 61.300 -0.136 0.000 1.418 7 I CB 0.816 38.800 38.000 -0.026 0.000 1.394 7 I HN 0.769 nan 8.210 nan 0.000 0.552 8 R N 3.243 123.597 120.500 -0.244 0.000 2.586 8 R HA 0.188 4.527 4.340 -0.002 0.000 0.336 8 R C -0.676 175.575 176.300 -0.081 0.000 1.060 8 R CA -0.315 55.681 56.100 -0.174 0.000 1.079 8 R CB -0.055 30.099 30.300 -0.243 0.000 1.317 8 R HN 0.545 nan 8.270 nan 0.000 0.568 9 D N -0.234 120.127 120.400 -0.065 0.000 2.454 9 D HA 0.204 4.843 4.640 -0.002 0.000 0.247 9 D C 1.225 177.502 176.300 -0.039 0.000 1.129 9 D CA -0.392 53.583 54.000 -0.041 0.000 0.877 9 D CB 1.351 42.130 40.800 -0.034 0.000 1.082 9 D HN 0.089 nan 8.370 nan 0.000 0.537 10 G N 3.559 112.331 108.800 -0.046 0.000 2.513 10 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.219 10 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.219 10 G C 1.291 176.159 174.900 -0.054 0.000 1.160 10 G CA 0.579 45.617 45.100 -0.103 0.000 0.767 10 G HN 0.589 nan 8.290 nan 0.000 0.571 11 N N 1.093 119.828 118.700 0.059 0.000 2.244 11 N HA -0.071 4.668 4.740 -0.002 0.000 0.183 11 N C 2.597 178.147 175.510 0.067 0.000 1.016 11 N CA 0.920 54.045 53.050 0.125 0.000 0.866 11 N CB -0.163 38.365 38.487 0.069 0.000 0.980 11 N HN 0.382 nan 8.380 nan 0.000 0.430 12 A N 2.037 124.870 122.820 0.021 0.000 1.858 12 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 12 A C 2.256 179.852 177.584 0.020 0.000 1.190 12 A CA 0.931 52.975 52.037 0.013 0.000 0.617 12 A CB -0.734 18.263 19.000 -0.005 0.000 0.827 12 A HN 0.121 nan 8.150 nan 0.000 0.443 13 I N -1.875 118.689 120.570 -0.010 0.000 2.151 13 I HA -0.357 3.812 4.170 -0.002 0.000 0.243 13 I C 2.470 178.596 176.117 0.016 0.000 1.080 13 I CA 1.896 63.182 61.300 -0.022 0.000 1.339 13 I CB -0.533 37.405 38.000 -0.103 0.000 1.039 13 I HN 0.456 nan 8.210 nan 0.000 0.409 14 Y N 0.830 121.119 120.300 -0.018 0.000 2.145 14 Y HA -0.295 4.254 4.550 -0.002 0.000 0.286 14 Y C 2.667 178.480 175.900 -0.144 0.000 1.145 14 Y CA 1.318 59.349 58.100 -0.115 0.000 1.148 14 Y CB -0.099 38.239 38.460 -0.204 0.000 0.981 14 Y HN 0.179 nan 8.280 nan 0.000 0.507 15 E N -0.167 120.080 120.200 0.078 0.000 2.058 15 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 15 E C 2.171 178.816 176.600 0.075 0.000 0.997 15 E CA 1.239 57.657 56.400 0.031 0.000 0.801 15 E CB -0.154 29.557 29.700 0.018 0.000 0.746 15 E HN 0.257 nan 8.360 nan 0.000 0.450 16 R N 0.251 120.799 120.500 0.079 0.000 2.236 16 R HA -0.017 4.322 4.340 -0.002 0.000 0.208 16 R C 2.234 178.607 176.300 0.121 0.000 1.036 16 R CA 0.942 57.094 56.100 0.086 0.000 1.001 16 R CB 0.021 30.359 30.300 0.064 0.000 0.896 16 R HN 0.059 nan 8.270 nan 0.000 0.464 17 S N -0.019 115.777 115.700 0.160 0.000 2.329 17 S HA -0.098 4.371 4.470 -0.002 0.000 0.215 17 S C 1.606 176.344 174.600 0.230 0.000 1.031 17 S CA 0.881 59.206 58.200 0.209 0.000 0.985 17 S CB -0.292 63.064 63.200 0.260 0.000 0.917 17 S HN 0.328 nan 8.310 nan 0.000 0.441 18 F N 2.363 122.277 119.950 -0.061 0.000 2.161 18 F HA 0.021 4.547 4.527 -0.002 0.000 0.300 18 F C 2.621 178.419 175.800 -0.003 0.000 1.089 18 F CA 0.605 58.570 58.000 -0.059 0.000 1.282 18 F CB -1.245 37.706 39.000 -0.080 0.000 1.010 18 F HN 0.314 nan 8.300 nan 0.000 0.485 19 A N 0.628 123.570 122.820 0.203 0.000 1.851 19 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 19 A C 2.254 179.891 177.584 0.089 0.000 1.195 19 A CA 1.823 53.932 52.037 0.119 0.000 0.622 19 A CB -0.997 18.058 19.000 0.092 0.000 0.831 19 A HN 0.204 nan 8.150 nan 0.000 0.444 20 I N 0.397 121.021 120.570 0.090 0.000 2.145 20 I HA -0.298 3.871 4.170 -0.002 0.000 0.244 20 I C 2.485 178.638 176.117 0.059 0.000 1.075 20 I CA 1.567 62.910 61.300 0.072 0.000 1.332 20 I CB -1.526 36.523 38.000 0.081 0.000 1.033 20 I HN 0.363 nan 8.210 nan 0.000 0.410 21 I N 0.226 120.831 120.570 0.057 0.000 2.099 21 I HA -0.305 3.864 4.170 -0.002 0.000 0.239 21 I C 2.755 178.884 176.117 0.020 0.000 1.066 21 I CA 1.302 62.618 61.300 0.027 0.000 1.324 21 I CB -0.631 37.352 38.000 -0.029 0.000 1.037 21 I HN 0.174 nan 8.210 nan 0.000 0.401 22 R N 1.023 121.535 120.500 0.019 0.000 2.133 22 R HA -0.184 4.155 4.340 -0.002 0.000 0.247 22 R C 2.272 178.593 176.300 0.035 0.000 1.151 22 R CA 1.725 57.842 56.100 0.029 0.000 0.971 22 R CB -0.886 29.441 30.300 0.045 0.000 0.866 22 R HN 0.481 nan 8.270 nan 0.000 0.447 23 A N 0.686 123.529 122.820 0.038 0.000 2.119 23 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 23 A C 1.646 179.247 177.584 0.030 0.000 1.153 23 A CA 1.142 53.200 52.037 0.034 0.000 0.692 23 A CB 0.001 19.024 19.000 0.038 0.000 0.799 23 A HN 0.385 nan 8.150 nan 0.000 0.458 24 E N -0.788 119.430 120.200 0.030 0.000 2.306 24 E HA 0.314 4.663 4.350 -0.002 0.000 0.201 24 E C 0.755 177.369 176.600 0.023 0.000 0.874 24 E CA 0.249 56.665 56.400 0.026 0.000 0.972 24 E CB 0.146 29.863 29.700 0.028 0.000 0.957 24 E HN 0.442 nan 8.360 nan 0.000 0.492 25 A N 2.113 124.950 122.820 0.029 0.000 2.401 25 A HA 0.064 4.383 4.320 -0.002 0.000 0.259 25 A C -0.234 177.376 177.584 0.043 0.000 1.103 25 A CA -0.250 51.808 52.037 0.034 0.000 0.789 25 A CB 0.346 19.375 19.000 0.049 0.000 1.035 25 A HN 0.006 nan 8.150 nan 0.000 0.491 26 D N 2.496 122.915 120.400 0.032 0.000 2.365 26 D HA 0.307 4.946 4.640 -0.002 0.000 0.237 26 D C -0.316 176.017 176.300 0.055 0.000 1.190 26 D CA 0.093 54.106 54.000 0.022 0.000 0.867 26 D CB 0.501 41.294 40.800 -0.012 0.000 1.050 26 D HN 0.419 nan 8.370 nan 0.000 0.491 27 L N 3.446 124.723 121.223 0.089 0.000 3.154 27 L HA 0.067 4.406 4.340 -0.002 0.000 0.266 27 L C 2.011 178.932 176.870 0.084 0.000 1.300 27 L CA -0.265 54.693 54.840 0.197 0.000 1.028 27 L CB 0.286 42.503 42.059 0.263 0.000 1.412 27 L HN 0.285 nan 8.230 nan 0.000 0.564 28 S N 0.577 116.259 115.700 -0.031 0.000 2.345 28 S HA -0.229 4.240 4.470 -0.002 0.000 0.220 28 S C 1.985 176.533 174.600 -0.087 0.000 1.031 28 S CA 1.090 59.263 58.200 -0.046 0.000 0.996 28 S CB -0.350 62.818 63.200 -0.053 0.000 0.882 28 S HN 0.653 nan 8.310 nan 0.000 0.445 29 R N 0.780 121.149 120.500 -0.219 0.000 2.285 29 R HA 0.154 4.493 4.340 -0.002 0.000 0.213 29 R C -0.117 176.080 176.300 -0.172 0.000 1.068 29 R CA 0.209 56.176 56.100 -0.222 0.000 1.004 29 R CB -0.736 29.386 30.300 -0.297 0.000 0.873 29 R HN 0.414 nan 8.270 nan 0.000 0.467 30 F N 1.596 121.554 119.950 0.013 0.000 2.429 30 F HA 0.098 4.624 4.527 -0.002 0.000 0.348 30 F C 1.087 176.857 175.800 -0.051 0.000 1.109 30 F CA -0.879 57.107 58.000 -0.024 0.000 1.232 30 F CB 1.206 40.192 39.000 -0.023 0.000 1.157 30 F HN -0.041 nan 8.300 nan 0.000 0.564 31 S N 2.440 118.227 115.700 0.145 0.000 2.533 31 S HA -0.012 4.457 4.470 -0.002 0.000 0.282 31 S C 1.250 175.854 174.600 0.007 0.000 1.304 31 S CA -0.825 57.395 58.200 0.034 0.000 1.063 31 S CB 0.550 63.739 63.200 -0.018 0.000 0.881 31 S HN 0.613 nan 8.310 nan 0.000 0.493 32 E N 3.779 123.982 120.200 0.006 0.000 2.279 32 E HA -0.225 4.124 4.350 -0.002 0.000 0.205 32 E C 1.484 178.063 176.600 -0.035 0.000 1.028 32 E CA 1.885 58.283 56.400 -0.004 0.000 0.830 32 E CB -0.093 29.603 29.700 -0.005 0.000 0.736 32 E HN 0.830 nan 8.360 nan 0.000 0.478 33 E N 0.078 120.239 120.200 -0.065 0.000 2.166 33 E HA -0.026 4.323 4.350 -0.002 0.000 0.192 33 E C 1.926 178.420 176.600 -0.177 0.000 0.967 33 E CA 0.183 56.522 56.400 -0.101 0.000 0.840 33 E CB -0.034 29.605 29.700 -0.101 0.000 0.795 33 E HN 0.377 nan 8.360 nan 0.000 0.470 34 E N 1.538 121.592 120.200 -0.244 0.000 2.150 34 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 34 E C 2.144 178.444 176.600 -0.500 0.000 0.985 34 E CA 0.733 56.819 56.400 -0.524 0.000 0.814 34 E CB -0.107 29.200 29.700 -0.655 0.000 0.752 34 E HN 0.175 nan 8.360 nan 0.000 0.466 35 A N 1.993 124.669 122.820 -0.239 0.000 1.869 35 A HA -0.344 3.975 4.320 -0.002 0.000 0.218 35 A C 1.926 179.415 177.584 -0.158 0.000 1.203 35 A CA 2.195 54.148 52.037 -0.140 0.000 0.638 35 A CB -0.876 18.133 19.000 0.015 0.000 0.831 35 A HN 0.258 nan 8.150 nan 0.000 0.450 36 D N -0.464 119.869 120.400 -0.112 0.000 2.177 36 D HA -0.210 4.428 4.640 -0.002 0.000 0.189 36 D C 1.860 178.094 176.300 -0.110 0.000 1.002 36 D CA 1.746 55.704 54.000 -0.070 0.000 0.845 36 D CB -0.251 40.521 40.800 -0.046 0.000 0.960 36 D HN 0.211 nan 8.370 nan 0.000 0.447 37 L N 0.295 121.425 121.223 -0.156 0.000 1.991 37 L HA -0.302 4.037 4.340 -0.002 0.000 0.221 37 L C 2.615 179.392 176.870 -0.155 0.000 1.079 37 L CA 2.159 56.916 54.840 -0.140 0.000 0.778 37 L CB -1.630 40.329 42.059 -0.167 0.000 0.893 37 L HN 0.198 nan 8.230 nan 0.000 0.437 38 A N -0.456 122.222 122.820 -0.236 0.000 1.884 38 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 38 A C 2.350 179.982 177.584 0.080 0.000 1.197 38 A CA 2.506 54.523 52.037 -0.034 0.000 0.637 38 A CB -1.005 17.855 19.000 -0.233 0.000 0.827 38 A HN 0.287 nan 8.150 nan 0.000 0.450 39 V N -0.003 119.872 119.914 -0.066 0.000 2.407 39 V HA -0.273 3.845 4.120 -0.002 0.000 0.248 39 V C 2.633 178.543 176.094 -0.307 0.000 1.055 39 V CA 2.274 64.463 62.300 -0.186 0.000 1.049 39 V CB -0.897 30.739 31.823 -0.312 0.000 0.662 39 V HN 0.535 nan 8.190 nan 0.000 0.455 40 R N -0.686 119.663 120.500 -0.251 0.000 2.090 40 R HA -0.002 4.337 4.340 -0.002 0.000 0.228 40 R C 2.362 178.696 176.300 0.058 0.000 1.110 40 R CA 1.270 57.314 56.100 -0.094 0.000 0.973 40 R CB -0.356 29.993 30.300 0.081 0.000 0.869 40 R HN 0.424 nan 8.270 nan 0.000 0.440 41 M N 0.487 120.099 119.600 0.019 0.000 2.080 41 M HA -0.182 4.297 4.480 -0.002 0.000 0.260 41 M C 2.321 178.714 176.300 0.155 0.000 1.068 41 M CA 1.671 56.992 55.300 0.035 0.000 1.109 41 M CB -0.382 32.119 32.600 -0.164 0.000 1.342 41 M HN -0.000 nan 8.290 nan 0.000 0.405 42 V N -0.668 119.367 119.914 0.202 0.000 2.427 42 V HA -0.270 3.848 4.120 -0.002 0.000 0.248 42 V C 2.240 178.409 176.094 0.126 0.000 1.051 42 V CA 2.192 64.597 62.300 0.174 0.000 1.048 42 V CB -1.134 30.764 31.823 0.125 0.000 0.666 42 V HN 0.463 nan 8.190 nan 0.000 0.456 43 H N 1.495 120.550 119.070 -0.025 0.000 2.253 43 H HA -0.145 4.410 4.556 -0.002 0.000 0.296 43 H C 2.213 177.585 175.328 0.074 0.000 1.074 43 H CA 2.169 58.221 56.048 0.006 0.000 1.263 43 H CB -0.665 29.088 29.762 -0.015 0.000 1.363 43 H HN 0.289 nan 8.280 nan 0.000 0.489 44 A N -0.064 122.748 122.820 -0.013 0.000 2.042 44 A HA -0.245 4.074 4.320 -0.002 0.000 0.222 44 A C 2.812 180.369 177.584 -0.045 0.000 1.167 44 A CA 2.172 54.163 52.037 -0.077 0.000 0.649 44 A CB -1.390 17.624 19.000 0.022 0.000 0.809 44 A HN 0.810 nan 8.150 nan 0.000 0.457 45 C N -3.988 115.320 119.300 0.012 0.000 2.791 45 C HA 0.562 5.021 4.460 -0.002 0.000 0.288 45 C C 2.009 177.013 174.990 0.023 0.000 1.271 45 C CA 0.470 59.505 59.018 0.028 0.000 1.726 45 C CB -0.309 27.472 27.740 0.069 0.000 2.145 45 C HN 1.772 nan 8.230 nan 0.000 0.572 46 G N 1.084 109.901 108.800 0.028 0.000 2.162 46 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.260 46 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.260 46 G C 0.149 175.074 174.900 0.042 0.000 0.976 46 G CA 0.621 45.743 45.100 0.036 0.000 0.655 46 G HN 1.286 nan 8.290 nan 0.000 0.533 47 S N -0.587 115.141 115.700 0.047 0.000 2.474 47 S HA 0.564 5.033 4.470 -0.002 0.000 0.321 47 S C 1.311 175.929 174.600 0.030 0.000 1.080 47 S CA 0.112 58.332 58.200 0.033 0.000 1.106 47 S CB 1.676 64.893 63.200 0.029 0.000 0.984 47 S HN 0.614 nan 8.310 nan 0.000 0.464 48 V N 5.233 125.157 119.914 0.017 0.000 2.970 48 V HA -0.024 4.095 4.120 -0.002 0.000 0.260 48 V C 1.919 177.991 176.094 -0.035 0.000 1.100 48 V CA 1.657 63.962 62.300 0.008 0.000 1.122 48 V CB -0.482 31.350 31.823 0.015 0.000 0.721 48 V HN 0.854 nan 8.190 nan 0.000 0.483 49 E N 0.260 120.428 120.200 -0.053 0.000 2.299 49 E HA 0.020 4.369 4.350 -0.002 0.000 0.193 49 E C 2.325 178.807 176.600 -0.196 0.000 0.998 49 E CA 0.798 57.140 56.400 -0.096 0.000 0.851 49 E CB -0.265 29.397 29.700 -0.063 0.000 0.795 49 E HN 0.562 nan 8.360 nan 0.000 0.492 50 A N 1.730 124.426 122.820 -0.206 0.000 1.954 50 A HA -0.343 3.976 4.320 -0.002 0.000 0.222 50 A C 2.459 179.442 177.584 -1.002 0.000 1.199 50 A CA 2.581 54.415 52.037 -0.338 0.000 0.657 50 A CB -1.694 17.288 19.000 -0.030 0.000 0.823 50 A HN 0.460 nan 8.150 nan 0.000 0.463 51 T N -1.608 112.227 114.554 -1.198 0.000 2.755 51 T HA -0.326 4.023 4.350 -0.002 0.000 0.266 51 T C 1.780 176.214 174.700 -0.444 0.000 1.041 51 T CA 1.766 63.220 62.100 -1.076 0.000 1.147 51 T CB -0.663 68.103 68.868 -0.170 0.000 0.847 51 T HN 0.653 nan 8.240 nan 0.000 0.478 52 R N 1.116 121.429 120.500 -0.311 0.000 2.127 52 R HA -0.073 4.266 4.340 -0.002 0.000 0.238 52 R C 2.796 179.042 176.300 -0.090 0.000 1.134 52 R CA 1.847 57.858 56.100 -0.148 0.000 0.975 52 R CB -0.287 29.944 30.300 -0.116 0.000 0.865 52 R HN 0.642 nan 8.270 nan 0.000 0.447 53 Q N -0.602 119.127 119.800 -0.119 0.000 2.396 53 Q HA 0.129 4.468 4.340 -0.002 0.000 0.209 53 Q C 0.116 176.229 176.000 0.189 0.000 0.906 53 Q CA -0.189 55.627 55.803 0.020 0.000 0.927 53 Q CB 0.373 29.123 28.738 0.019 0.000 1.069 53 Q HN 0.269 nan 8.270 nan 0.000 0.523 54 F N 1.496 121.512 119.950 0.110 0.000 2.629 54 F HA 0.018 4.544 4.527 -0.002 0.000 0.369 54 F C 0.235 176.077 175.800 0.070 0.000 1.125 54 F CA -0.263 57.770 58.000 0.055 0.000 1.330 54 F CB 0.493 39.683 39.000 0.317 0.000 1.071 54 F HN -0.208 nan 8.300 nan 0.000 0.595 55 V N 4.385 124.231 119.914 -0.114 0.000 2.653 55 V HA 0.244 4.363 4.120 -0.002 0.000 0.298 55 V C -1.026 174.899 176.094 -0.281 0.000 1.097 55 V CA -0.798 61.506 62.300 0.007 0.000 0.908 55 V CB 1.586 33.445 31.823 0.061 0.000 1.024 55 V HN 0.445 nan 8.190 nan 0.000 0.435 56 F N 2.305 122.326 119.950 0.119 0.000 2.467 56 F HA 0.604 5.130 4.527 -0.001 0.000 0.336 56 F C 0.876 176.615 175.800 -0.101 0.000 1.123 56 F CA -0.944 57.059 58.000 0.005 0.000 0.964 56 F CB 1.943 41.040 39.000 0.161 0.000 1.136 56 F HN 0.508 nan 8.300 nan 0.000 0.447 57 S N 2.682 118.209 115.700 -0.289 0.000 2.552 57 S HA 0.127 4.596 4.470 -0.002 0.000 0.289 57 S C -1.816 172.703 174.600 -0.136 0.000 1.304 57 S CA -0.793 57.063 58.200 -0.574 0.000 1.063 57 S CB 0.867 63.318 63.200 -1.248 0.000 0.848 57 S HN 0.471 nan 8.310 nan 0.000 0.499 58 P HA -0.237 nan 4.420 nan 0.000 0.232 58 P C 0.420 177.726 177.300 0.011 0.000 1.135 58 P CA 2.022 65.113 63.100 -0.015 0.000 0.969 58 P CB -0.008 31.675 31.700 -0.028 0.000 0.777 59 D N -3.842 116.558 120.400 0.001 0.000 2.440 59 D HA 0.091 4.730 4.640 -0.002 0.000 0.216 59 D C 1.210 177.539 176.300 0.050 0.000 1.150 59 D CA -0.325 53.684 54.000 0.014 0.000 0.832 59 D CB -0.525 40.274 40.800 -0.002 0.000 0.992 59 D HN 0.079 nan 8.370 nan 0.000 0.502 60 F N 2.074 121.993 119.950 -0.052 0.000 2.027 60 F HA -0.330 4.196 4.527 -0.001 0.000 0.297 60 F C 1.935 177.745 175.800 0.017 0.000 1.129 60 F CA 1.616 59.611 58.000 -0.008 0.000 1.195 60 F CB -0.619 38.410 39.000 0.048 0.000 0.960 60 F HN -0.162 nan 8.300 nan 0.000 0.485 61 V N 0.949 120.703 119.914 -0.268 0.000 2.219 61 V HA -0.379 3.740 4.120 -0.002 0.000 0.248 61 V C 2.773 178.685 176.094 -0.303 0.000 1.053 61 V CA 2.546 64.594 62.300 -0.420 0.000 1.009 61 V CB -1.663 30.033 31.823 -0.212 0.000 0.636 61 V HN 0.665 nan 8.190 nan 0.000 0.445 62 S N 1.946 117.548 115.700 -0.164 0.000 2.377 62 S HA -0.322 4.147 4.470 -0.002 0.000 0.224 62 S C 2.140 176.665 174.600 -0.124 0.000 1.042 62 S CA 2.742 60.871 58.200 -0.119 0.000 1.086 62 S CB -1.201 61.957 63.200 -0.069 0.000 0.995 62 S HN 0.796 nan 8.310 nan 0.000 0.428 63 S N 2.606 118.242 115.700 -0.106 0.000 2.399 63 S HA 0.143 4.612 4.470 -0.002 0.000 0.231 63 S C 2.076 176.606 174.600 -0.116 0.000 1.022 63 S CA 0.973 59.125 58.200 -0.081 0.000 0.983 63 S CB -1.015 62.169 63.200 -0.028 0.000 0.803 63 S HN 0.945 nan 8.310 nan 0.000 0.480 64 A N 2.210 124.894 122.820 -0.227 0.000 1.874 64 A HA 0.165 4.484 4.320 -0.002 0.000 0.214 64 A C 2.279 179.744 177.584 -0.200 0.000 1.189 64 A CA 1.074 52.968 52.037 -0.238 0.000 0.615 64 A CB -0.648 18.079 19.000 -0.454 0.000 0.830 64 A HN 0.500 nan 8.150 nan 0.000 0.443 65 R N -0.220 120.141 120.500 -0.233 0.000 2.152 65 R HA -0.081 4.258 4.340 -0.002 0.000 0.232 65 R C 2.122 178.354 176.300 -0.113 0.000 1.117 65 R CA 1.309 57.312 56.100 -0.162 0.000 0.981 65 R CB -0.325 29.876 30.300 -0.164 0.000 0.870 65 R HN 0.458 nan 8.270 nan 0.000 0.451 66 A N 0.475 123.230 122.820 -0.108 0.000 1.855 66 A HA -0.058 4.261 4.320 -0.002 0.000 0.215 66 A C 2.314 179.861 177.584 -0.062 0.000 1.191 66 A CA 1.546 53.539 52.037 -0.074 0.000 0.613 66 A CB -0.803 18.159 19.000 -0.064 0.000 0.829 66 A HN 0.492 nan 8.150 nan 0.000 0.442 67 A N -0.923 121.858 122.820 -0.065 0.000 1.897 67 A HA 0.062 4.381 4.320 -0.002 0.000 0.215 67 A C 2.011 179.563 177.584 -0.054 0.000 1.181 67 A CA 1.507 53.514 52.037 -0.051 0.000 0.620 67 A CB -0.603 18.371 19.000 -0.043 0.000 0.821 67 A HN 0.527 nan 8.150 nan 0.000 0.443 68 L N -0.925 120.257 121.223 -0.069 0.000 2.450 68 L HA -0.037 4.302 4.340 -0.002 0.000 0.224 68 L C 1.992 178.828 176.870 -0.056 0.000 1.149 68 L CA 1.871 56.673 54.840 -0.064 0.000 0.816 68 L CB -0.303 41.710 42.059 -0.076 0.000 0.932 68 L HN 0.325 nan 8.230 nan 0.000 0.449 69 K N -1.000 119.366 120.400 -0.056 0.000 2.202 69 K HA 0.247 4.566 4.320 -0.002 0.000 0.201 69 K C 1.707 178.283 176.600 -0.039 0.000 1.051 69 K CA 0.919 57.177 56.287 -0.048 0.000 0.977 69 K CB 0.021 32.490 32.500 -0.051 0.000 0.792 69 K HN 0.182 nan 8.250 nan 0.000 0.469 70 A N -0.555 122.242 122.820 -0.038 0.000 2.276 70 A HA 0.370 4.689 4.320 -0.002 0.000 0.212 70 A C 1.219 178.785 177.584 -0.029 0.000 1.230 70 A CA 0.744 52.762 52.037 -0.031 0.000 0.844 70 A CB -0.658 18.326 19.000 -0.028 0.000 0.860 70 A HN 0.460 nan 8.150 nan 0.000 0.486 71 G N -1.351 107.428 108.800 -0.034 0.000 2.284 71 G HA2 0.098 4.057 3.960 -0.002 0.000 0.216 71 G HA3 0.098 4.057 3.960 -0.002 0.000 0.216 71 G C 0.693 175.570 174.900 -0.039 0.000 1.009 71 G CA 0.083 45.163 45.100 -0.034 0.000 0.625 71 G HN 1.794 nan 8.290 nan 0.000 0.501 72 A N 2.665 125.461 122.820 -0.039 0.000 2.608 72 A HA 0.414 4.733 4.320 -0.002 0.000 0.246 72 A C -0.944 176.606 177.584 -0.057 0.000 0.998 72 A CA 1.087 53.098 52.037 -0.043 0.000 0.796 72 A CB -0.217 18.760 19.000 -0.038 0.000 0.895 72 A HN 0.551 nan 8.150 nan 0.000 0.508 73 P HA 0.324 nan 4.420 nan 0.000 0.280 73 P C -0.517 176.705 177.300 -0.129 0.000 1.244 73 P CA -0.000 63.040 63.100 -0.100 0.000 0.784 73 P CB 0.675 32.306 31.700 -0.115 0.000 0.913 74 I N 3.505 123.994 120.570 -0.135 0.000 2.428 74 I HA 0.223 4.392 4.170 -0.002 0.000 0.289 74 I C 0.577 176.536 176.117 -0.263 0.000 1.019 74 I CA -0.588 60.624 61.300 -0.148 0.000 1.351 74 I CB 0.540 38.481 38.000 -0.098 0.000 1.412 74 I HN 0.131 nan 8.210 nan 0.000 0.513 75 L N 6.507 127.501 121.223 -0.381 0.000 2.356 75 L HA 0.355 4.694 4.340 -0.002 0.000 0.264 75 L C -0.598 176.000 176.870 -0.452 0.000 1.029 75 L CA -0.500 53.888 54.840 -0.754 0.000 0.897 75 L CB 0.777 41.863 42.059 -1.621 0.000 1.256 75 L HN 0.666 nan 8.230 nan 0.000 0.444 76 C N 0.821 120.011 119.300 -0.184 0.000 2.637 76 C HA 0.062 4.521 4.460 -0.002 0.000 0.418 76 C C 1.718 176.840 174.990 0.219 0.000 1.319 76 C CA -0.649 58.383 59.018 0.023 0.000 1.949 76 C CB 0.261 27.991 27.740 -0.016 0.000 2.639 76 C HN 0.793 nan 8.230 nan 0.000 0.594 77 D N 0.846 121.401 120.400 0.259 0.000 2.333 77 D HA 0.134 4.773 4.640 -0.002 0.000 0.208 77 D C 0.609 176.996 176.300 0.145 0.000 0.984 77 D CA 0.491 54.650 54.000 0.265 0.000 0.873 77 D CB 0.229 41.144 40.800 0.191 0.000 0.935 77 D HN 0.631 nan 8.370 nan 0.000 0.521 78 A N -0.048 122.835 122.820 0.105 0.000 2.437 78 A HA 0.511 4.830 4.320 -0.002 0.000 0.292 78 A C 0.463 178.079 177.584 0.054 0.000 1.173 78 A CA -0.567 51.514 52.037 0.074 0.000 0.785 78 A CB 1.581 20.620 19.000 0.065 0.000 1.351 78 A HN -0.079 nan 8.150 nan 0.000 0.431 79 E N -0.233 120.003 120.200 0.060 0.000 2.389 79 E HA -0.010 4.339 4.350 -0.002 0.000 0.199 79 E C 1.526 178.193 176.600 0.111 0.000 0.978 79 E CA 0.157 56.590 56.400 0.055 0.000 0.912 79 E CB 0.007 29.778 29.700 0.119 0.000 0.907 79 E HN 0.651 nan 8.360 nan 0.000 0.494 80 M N 0.706 120.372 119.600 0.110 0.000 2.067 80 M HA -0.142 4.337 4.480 -0.002 0.000 0.260 80 M C 2.477 178.831 176.300 0.090 0.000 1.069 80 M CA 1.261 56.631 55.300 0.116 0.000 1.117 80 M CB -0.952 31.695 32.600 0.078 0.000 1.334 80 M HN 0.002 nan 8.290 nan 0.000 0.407 81 V N 0.992 120.938 119.914 0.054 0.000 2.255 81 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 81 V C 2.835 178.930 176.094 0.002 0.000 1.051 81 V CA 2.106 64.425 62.300 0.032 0.000 1.018 81 V CB -1.651 30.189 31.823 0.029 0.000 0.641 81 V HN 0.526 nan 8.190 nan 0.000 0.445 82 A N -0.717 122.074 122.820 -0.047 0.000 1.940 82 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 82 A C 1.896 179.369 177.584 -0.186 0.000 1.176 82 A CA 2.081 54.031 52.037 -0.145 0.000 0.631 82 A CB -0.859 18.000 19.000 -0.235 0.000 0.814 82 A HN 0.754 nan 8.150 nan 0.000 0.446 83 H N -1.410 117.672 119.070 0.019 0.000 2.536 83 H HA 0.242 4.796 4.556 -0.002 0.000 0.276 83 H C 1.832 177.174 175.328 0.025 0.000 1.019 83 H CA 0.304 56.364 56.048 0.020 0.000 1.159 83 H CB 0.224 29.998 29.762 0.020 0.000 1.373 83 H HN 0.494 nan 8.280 nan 0.000 0.584 84 G N -0.151 108.708 108.800 0.098 0.000 2.921 84 G HA2 0.030 3.989 3.960 -0.002 0.000 0.213 84 G HA3 0.030 3.989 3.960 -0.002 0.000 0.213 84 G C 0.152 175.090 174.900 0.063 0.000 1.143 84 G CA -0.168 44.982 45.100 0.082 0.000 0.764 84 G HN 0.076 nan 8.290 nan 0.000 0.542 85 V N 2.307 122.243 119.914 0.038 0.000 2.439 85 V HA 0.174 4.293 4.120 -0.002 0.000 0.271 85 V C 0.463 176.576 176.094 0.032 0.000 1.040 85 V CA 0.041 62.354 62.300 0.022 0.000 1.002 85 V CB 0.733 32.551 31.823 -0.009 0.000 1.000 85 V HN 0.058 nan 8.190 nan 0.000 0.477 86 T N 7.624 122.200 114.554 0.037 0.000 2.848 86 T HA 0.110 4.459 4.350 -0.002 0.000 0.283 86 T C 1.524 176.235 174.700 0.018 0.000 0.919 86 T CA -0.408 61.714 62.100 0.037 0.000 1.071 86 T CB -0.072 68.820 68.868 0.041 0.000 0.912 86 T HN 0.569 nan 8.240 nan 0.000 0.570 87 R N 2.807 123.317 120.500 0.018 0.000 2.134 87 R HA -0.206 4.133 4.340 -0.002 0.000 0.248 87 R C 2.527 178.827 176.300 0.000 0.000 1.143 87 R CA 1.639 57.742 56.100 0.005 0.000 0.957 87 R CB -1.257 29.048 30.300 0.010 0.000 0.867 87 R HN 0.692 nan 8.270 nan 0.000 0.441 88 A N 1.383 124.206 122.820 0.006 0.000 2.148 88 A HA -0.207 4.112 4.320 -0.002 0.000 0.222 88 A C 1.903 179.480 177.584 -0.012 0.000 1.161 88 A CA 1.693 53.730 52.037 -0.001 0.000 0.662 88 A CB -0.374 18.630 19.000 0.006 0.000 0.799 88 A HN 0.385 nan 8.150 nan 0.000 0.466 89 R N -1.383 119.108 120.500 -0.014 0.000 2.397 89 R HA 0.352 4.691 4.340 -0.002 0.000 0.241 89 R C -0.364 175.921 176.300 -0.026 0.000 0.914 89 R CA -0.338 55.747 56.100 -0.025 0.000 1.071 89 R CB 0.103 30.386 30.300 -0.027 0.000 1.116 89 R HN 0.359 nan 8.270 nan 0.000 0.524 90 L N 2.656 123.865 121.223 -0.023 0.000 2.410 90 L HA 0.113 4.452 4.340 -0.002 0.000 0.273 90 L C -1.354 175.499 176.870 -0.030 0.000 1.144 90 L CA -1.589 53.235 54.840 -0.027 0.000 0.863 90 L CB 0.873 42.916 42.059 -0.026 0.000 1.140 90 L HN -0.175 nan 8.230 nan 0.000 0.463 91 P HA -0.220 nan 4.420 nan 0.000 0.217 91 P C -0.047 177.235 177.300 -0.031 0.000 1.158 91 P CA 1.350 64.429 63.100 -0.035 0.000 0.887 91 P CB 0.255 31.930 31.700 -0.041 0.000 0.792 92 A N -2.047 120.754 122.820 -0.031 0.000 3.422 92 A HA 0.542 4.861 4.320 -0.002 0.000 0.271 92 A C 0.705 178.272 177.584 -0.027 0.000 1.104 92 A CA -0.019 52.002 52.037 -0.027 0.000 0.899 92 A CB -0.579 18.404 19.000 -0.028 0.000 1.309 92 A HN 0.197 nan 8.150 nan 0.000 0.580 93 G N 1.584 110.369 108.800 -0.025 0.000 2.441 93 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.298 93 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.298 93 G C -0.048 174.833 174.900 -0.032 0.000 0.949 93 G CA 0.536 45.621 45.100 -0.025 0.000 1.072 93 G HN 0.807 nan 8.290 nan 0.000 0.512 94 N N 0.690 119.369 118.700 -0.036 0.000 2.454 94 N HA 0.107 4.846 4.740 -0.002 0.000 0.260 94 N C 0.424 175.904 175.510 -0.052 0.000 1.218 94 N CA 0.316 53.339 53.050 -0.045 0.000 0.904 94 N CB 0.729 39.186 38.487 -0.049 0.000 1.065 94 N HN 0.581 nan 8.380 nan 0.000 0.462 95 E N 0.838 121.002 120.200 -0.061 0.000 2.360 95 E HA 0.142 4.491 4.350 -0.002 0.000 0.269 95 E C -0.512 176.033 176.600 -0.092 0.000 1.022 95 E CA -0.188 56.169 56.400 -0.071 0.000 0.887 95 E CB 1.040 30.695 29.700 -0.076 0.000 0.990 95 E HN 0.221 nan 8.360 nan 0.000 0.426 96 V N 5.569 125.426 119.914 -0.094 0.000 2.277 96 V HA 0.241 4.360 4.120 -0.002 0.000 0.269 96 V C -0.028 175.988 176.094 -0.131 0.000 1.036 96 V CA -0.352 61.881 62.300 -0.112 0.000 0.821 96 V CB -0.013 31.748 31.823 -0.103 0.000 1.052 96 V HN 0.557 nan 8.190 nan 0.000 0.462 97 I N 3.923 124.391 120.570 -0.171 0.000 2.392 97 I HA 0.499 4.668 4.170 -0.002 0.000 0.295 97 I C -0.216 175.801 176.117 -0.166 0.000 0.985 97 I CA -0.281 60.911 61.300 -0.181 0.000 1.221 97 I CB 1.695 39.544 38.000 -0.253 0.000 1.366 97 I HN 0.628 nan 8.210 nan 0.000 0.467 98 C N 4.839 124.101 119.300 -0.063 0.000 2.620 98 C HA 0.336 4.795 4.460 -0.002 0.000 0.356 98 C C 0.909 175.960 174.990 0.101 0.000 1.082 98 C CA -0.373 58.672 59.018 0.045 0.000 1.293 98 C CB 0.328 28.078 27.740 0.016 0.000 1.836 98 C HN 0.937 nan 8.230 nan 0.000 0.453 99 T N 3.728 118.417 114.554 0.226 0.000 3.244 99 T HA 0.063 4.412 4.350 -0.002 0.000 0.254 99 T C 1.475 176.249 174.700 0.123 0.000 1.024 99 T CA -0.125 62.080 62.100 0.175 0.000 0.920 99 T CB -0.089 68.923 68.868 0.239 0.000 1.042 99 T HN 0.705 nan 8.240 nan 0.000 0.572 100 L N 1.380 122.670 121.223 0.112 0.000 1.994 100 L HA 0.093 4.432 4.340 -0.002 0.000 0.208 100 L C 1.781 178.676 176.870 0.043 0.000 1.071 100 L CA 1.732 56.612 54.840 0.066 0.000 0.745 100 L CB -0.508 41.591 42.059 0.067 0.000 0.892 100 L HN 0.297 nan 8.230 nan 0.000 0.431 101 R N 1.131 121.660 120.500 0.047 0.000 2.752 101 R HA 0.073 4.412 4.340 -0.002 0.000 0.279 101 R C -0.197 176.123 176.300 0.034 0.000 1.212 101 R CA -0.207 55.916 56.100 0.037 0.000 1.169 101 R CB -0.657 29.669 30.300 0.043 0.000 1.286 101 R HN 0.407 nan 8.270 nan 0.000 0.564 102 D N 0.924 121.345 120.400 0.036 0.000 2.304 102 D HA 0.085 4.724 4.640 -0.002 0.000 0.250 102 D C -1.673 174.639 176.300 0.020 0.000 1.107 102 D CA -2.005 52.015 54.000 0.033 0.000 0.885 102 D CB 2.007 42.834 40.800 0.046 0.000 1.192 102 D HN -0.114 nan 8.370 nan 0.000 0.436 103 P HA -0.124 nan 4.420 nan 0.000 0.218 103 P C 0.378 177.681 177.300 0.005 0.000 1.146 103 P CA 1.290 64.396 63.100 0.011 0.000 0.813 103 P CB 0.256 31.963 31.700 0.012 0.000 0.778 104 R N -2.441 118.062 120.500 0.005 0.000 2.362 104 R HA 0.198 4.537 4.340 -0.002 0.000 0.227 104 R C 1.689 177.979 176.300 -0.018 0.000 0.905 104 R CA 0.521 56.619 56.100 -0.004 0.000 1.067 104 R CB -1.446 28.854 30.300 0.000 0.000 1.078 104 R HN 0.088 nan 8.270 nan 0.000 0.516 105 T N 1.509 116.052 114.554 -0.019 0.000 2.737 105 T HA -0.035 4.314 4.350 -0.002 0.000 0.265 105 T C -0.917 173.752 174.700 -0.052 0.000 1.038 105 T CA 1.005 63.079 62.100 -0.043 0.000 1.144 105 T CB -0.879 67.968 68.868 -0.035 0.000 0.866 105 T HN 0.149 nan 8.240 nan 0.000 0.434 106 P HA -0.014 nan 4.420 nan 0.000 0.216 106 P C 1.439 178.717 177.300 -0.037 0.000 1.150 106 P CA 1.227 64.306 63.100 -0.034 0.000 0.837 106 P CB -0.207 31.481 31.700 -0.020 0.000 0.786 107 A N -0.849 121.952 122.820 -0.031 0.000 1.968 107 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 107 A C 2.164 179.724 177.584 -0.040 0.000 1.169 107 A CA 1.118 53.138 52.037 -0.028 0.000 0.638 107 A CB -1.564 17.425 19.000 -0.019 0.000 0.812 107 A HN 0.120 nan 8.150 nan 0.000 0.446 108 L N -0.766 120.424 121.223 -0.055 0.000 2.141 108 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 108 L C 3.030 179.840 176.870 -0.101 0.000 1.094 108 L CA 0.912 55.705 54.840 -0.078 0.000 0.763 108 L CB -0.446 41.548 42.059 -0.109 0.000 0.908 108 L HN 0.434 nan 8.230 nan 0.000 0.437 109 A N 0.005 122.764 122.820 -0.102 0.000 1.898 109 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 109 A C 2.535 180.079 177.584 -0.066 0.000 1.181 109 A CA 1.637 53.612 52.037 -0.103 0.000 0.620 109 A CB -0.633 18.315 19.000 -0.088 0.000 0.819 109 A HN 0.381 nan 8.150 nan 0.000 0.442 110 A N -0.101 122.690 122.820 -0.048 0.000 1.845 110 A HA -0.166 4.153 4.320 -0.002 0.000 0.215 110 A C 1.936 179.505 177.584 -0.025 0.000 1.195 110 A CA 1.694 53.712 52.037 -0.031 0.000 0.616 110 A CB -0.615 18.370 19.000 -0.024 0.000 0.832 110 A HN 0.592 nan 8.150 nan 0.000 0.443 111 E N -0.941 119.245 120.200 -0.024 0.000 2.150 111 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 111 E C 1.549 178.144 176.600 -0.008 0.000 0.985 111 E CA 1.167 57.558 56.400 -0.014 0.000 0.814 111 E CB -0.143 29.550 29.700 -0.011 0.000 0.752 111 E HN 0.601 nan 8.360 nan 0.000 0.466 112 I N -0.860 119.701 120.570 -0.015 0.000 3.228 112 I HA 0.113 4.282 4.170 -0.002 0.000 0.279 112 I C 1.186 177.307 176.117 0.006 0.000 1.221 112 I CA 0.576 61.880 61.300 0.006 0.000 1.458 112 I CB 0.390 38.398 38.000 0.012 0.000 1.105 112 I HN 0.129 nan 8.210 nan 0.000 0.445 113 G N 1.574 110.363 108.800 -0.018 0.000 2.303 113 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.260 113 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.260 113 G C -0.007 174.880 174.900 -0.022 0.000 1.106 113 G CA 0.412 45.503 45.100 -0.016 0.000 0.900 113 G HN 0.418 nan 8.290 nan 0.000 0.495 114 N N -1.375 117.292 118.700 -0.056 0.000 3.470 114 N HA 0.801 5.540 4.740 -0.002 0.000 0.361 114 N C 0.407 175.871 175.510 -0.078 0.000 1.536 114 N CA 0.051 53.061 53.050 -0.067 0.000 0.642 114 N CB 1.118 39.528 38.487 -0.129 0.000 2.002 114 N HN 0.435 nan 8.380 nan 0.000 0.620 115 T N -1.830 112.665 114.554 -0.098 0.000 2.918 115 T HA 0.441 4.790 4.350 -0.002 0.000 0.286 115 T C 0.714 175.344 174.700 -0.117 0.000 1.026 115 T CA -0.517 61.536 62.100 -0.078 0.000 1.031 115 T CB 1.778 70.619 68.868 -0.044 0.000 1.046 115 T HN 0.399 nan 8.240 nan 0.000 0.479 116 R N 1.207 121.657 120.500 -0.083 0.000 2.115 116 R HA -0.144 4.195 4.340 -0.002 0.000 0.239 116 R C 2.707 178.939 176.300 -0.114 0.000 1.133 116 R CA 2.124 58.172 56.100 -0.087 0.000 0.935 116 R CB -1.167 29.107 30.300 -0.044 0.000 0.853 116 R HN 0.750 nan 8.270 nan 0.000 0.433 117 S N 0.712 116.364 115.700 -0.079 0.000 2.407 117 S HA -0.241 4.228 4.470 -0.002 0.000 0.235 117 S C 2.038 176.528 174.600 -0.183 0.000 1.036 117 S CA 1.447 59.599 58.200 -0.080 0.000 1.013 117 S CB -0.307 62.875 63.200 -0.030 0.000 0.820 117 S HN 0.556 nan 8.310 nan 0.000 0.476 118 A N 1.595 124.277 122.820 -0.230 0.000 1.850 118 A HA 0.476 4.795 4.320 -0.002 0.000 0.212 118 A C 2.428 179.596 177.584 -0.694 0.000 1.208 118 A CA 1.107 52.911 52.037 -0.389 0.000 0.609 118 A CB -1.323 17.497 19.000 -0.300 0.000 0.860 118 A HN 0.512 nan 8.150 nan 0.000 0.448 119 A N 0.236 122.695 122.820 -0.602 0.000 1.948 119 A HA 0.035 4.354 4.320 -0.002 0.000 0.220 119 A C 2.461 179.781 177.584 -0.440 0.000 1.177 119 A CA 2.409 54.087 52.037 -0.599 0.000 0.636 119 A CB -1.151 17.648 19.000 -0.335 0.000 0.815 119 A HN 1.231 nan 8.150 nan 0.000 0.449 120 A N 0.020 122.645 122.820 -0.326 0.000 1.940 120 A HA -0.214 4.105 4.320 -0.002 0.000 0.221 120 A C 2.095 179.453 177.584 -0.378 0.000 1.190 120 A CA 1.805 53.711 52.037 -0.219 0.000 0.647 120 A CB -0.798 18.137 19.000 -0.109 0.000 0.821 120 A HN 0.568 nan 8.150 nan 0.000 0.457 121 L N -0.719 120.059 121.223 -0.742 0.000 2.189 121 L HA -0.259 4.080 4.340 -0.002 0.000 0.214 121 L C 2.472 179.124 176.870 -0.362 0.000 1.097 121 L CA 1.697 55.865 54.840 -1.120 0.000 0.764 121 L CB -0.620 40.965 42.059 -0.789 0.000 0.900 121 L HN 0.423 nan 8.230 nan 0.000 0.436 122 K N -0.097 120.184 120.400 -0.198 0.000 2.063 122 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 122 K C 1.902 178.544 176.600 0.069 0.000 1.048 122 K CA 1.030 57.317 56.287 -0.001 0.000 0.928 122 K CB -0.300 32.181 32.500 -0.032 0.000 0.713 122 K HN 0.183 nan 8.250 nan 0.000 0.442 123 L N -0.272 121.000 121.223 0.082 0.000 2.450 123 L HA -0.130 4.209 4.340 -0.002 0.000 0.224 123 L C 1.681 178.748 176.870 0.328 0.000 1.149 123 L CA 1.236 56.183 54.840 0.179 0.000 0.816 123 L CB -1.122 41.046 42.059 0.182 0.000 0.932 123 L HN 0.268 nan 8.230 nan 0.000 0.449 124 W N -1.151 120.166 121.300 0.028 0.000 2.658 124 W HA 0.098 4.757 4.660 -0.001 0.000 0.263 124 W C 2.623 179.164 176.519 0.035 0.000 1.274 124 W CA 0.219 57.584 57.345 0.032 0.000 1.343 124 W CB -1.318 28.169 29.460 0.044 0.000 1.106 124 W HN 0.051 nan 8.180 nan 0.000 0.615 125 S N 0.371 116.228 115.700 0.261 0.000 2.509 125 S HA -0.305 4.164 4.470 -0.002 0.000 0.285 125 S C 1.110 175.784 174.600 0.123 0.000 1.185 125 S CA 2.157 60.453 58.200 0.159 0.000 1.152 125 S CB -0.289 62.978 63.200 0.112 0.000 1.088 125 S HN 0.399 nan 8.310 nan 0.000 0.446 126 E N -0.670 119.594 120.200 0.108 0.000 2.499 126 E HA 0.220 4.569 4.350 -0.002 0.000 0.207 126 E C 0.746 177.380 176.600 0.057 0.000 1.034 126 E CA -0.136 56.306 56.400 0.071 0.000 1.098 126 E CB 0.390 30.121 29.700 0.051 0.000 1.148 126 E HN 0.232 nan 8.360 nan 0.000 0.447 127 R N -0.231 120.314 120.500 0.075 0.000 2.527 127 R HA 0.183 4.522 4.340 -0.002 0.000 0.402 127 R C 1.199 177.520 176.300 0.036 0.000 0.933 127 R CA 0.044 56.159 56.100 0.025 0.000 1.171 127 R CB 0.459 30.738 30.300 -0.035 0.000 1.612 127 R HN 0.176 nan 8.270 nan 0.000 0.546 128 L N 1.288 122.571 121.223 0.100 0.000 2.072 128 L HA 0.105 4.444 4.340 -0.002 0.000 0.205 128 L C 1.202 178.116 176.870 0.073 0.000 1.079 128 L CA 0.799 55.713 54.840 0.123 0.000 0.752 128 L CB -0.373 41.776 42.059 0.149 0.000 0.906 128 L HN 0.067 nan 8.230 nan 0.000 0.436 129 A N 1.243 124.098 122.820 0.057 0.000 2.538 129 A HA 0.131 4.450 4.320 -0.002 0.000 0.280 129 A C 1.429 179.031 177.584 0.030 0.000 0.987 129 A CA 0.619 52.681 52.037 0.040 0.000 0.992 129 A CB -1.236 17.782 19.000 0.029 0.000 0.841 129 A HN 0.678 nan 8.150 nan 0.000 0.478 130 G N 2.726 111.548 108.800 0.036 0.000 2.412 130 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.297 130 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.297 130 G C 0.413 175.322 174.900 0.015 0.000 0.965 130 G CA 1.008 46.124 45.100 0.028 0.000 1.134 130 G HN 2.296 nan 8.290 nan 0.000 0.511 131 S N -2.159 113.555 115.700 0.023 0.000 2.689 131 S HA 0.774 5.243 4.470 -0.002 0.000 0.306 131 S C -0.329 174.282 174.600 0.018 0.000 1.104 131 S CA -0.795 57.402 58.200 -0.005 0.000 0.973 131 S CB 2.829 66.004 63.200 -0.042 0.000 1.121 131 S HN 0.792 nan 8.310 nan 0.000 0.523 132 V N 2.207 122.117 119.914 -0.008 0.000 2.318 132 V HA 0.330 4.449 4.120 -0.002 0.000 0.271 132 V C -0.106 175.998 176.094 0.017 0.000 1.030 132 V CA -0.672 61.651 62.300 0.038 0.000 0.844 132 V CB 0.866 32.700 31.823 0.018 0.000 1.015 132 V HN 0.765 nan 8.190 nan 0.000 0.460 133 V N 4.444 124.408 119.914 0.083 0.000 2.715 133 V HA 0.554 4.673 4.120 -0.002 0.000 0.299 133 V C 0.656 176.820 176.094 0.116 0.000 1.054 133 V CA 0.223 62.582 62.300 0.099 0.000 1.077 133 V CB 1.491 33.475 31.823 0.269 0.000 0.972 133 V HN 0.977 nan 8.190 nan 0.000 0.484 134 A N 6.601 129.479 122.820 0.097 0.000 2.457 134 A HA 0.775 5.093 4.320 -0.002 0.000 0.283 134 A C -0.837 176.834 177.584 0.146 0.000 1.166 134 A CA -0.339 51.755 52.037 0.095 0.000 0.740 134 A CB 0.594 19.619 19.000 0.041 0.000 1.181 134 A HN 0.720 nan 8.150 nan 0.000 0.446 135 I N 3.094 123.737 120.570 0.123 0.000 2.502 135 I HA 0.356 4.525 4.170 -0.002 0.000 0.276 135 I C 1.007 177.151 176.117 0.045 0.000 1.057 135 I CA -0.100 61.266 61.300 0.111 0.000 1.163 135 I CB 1.859 39.919 38.000 0.100 0.000 1.288 135 I HN 0.743 nan 8.210 nan 0.000 0.479 136 G N 3.370 112.197 108.800 0.044 0.000 3.805 136 G HA2 0.043 4.002 3.960 -0.002 0.000 0.290 136 G HA3 0.043 4.002 3.960 -0.002 0.000 0.290 136 G C 0.559 175.475 174.900 0.027 0.000 1.077 136 G CA -0.040 45.072 45.100 0.020 0.000 0.852 136 G HN 0.518 nan 8.290 nan 0.000 0.531 137 N N -0.381 118.340 118.700 0.035 0.000 1.921 137 N HA 0.122 4.861 4.740 -0.002 0.000 0.237 137 N C -0.027 175.506 175.510 0.039 0.000 1.352 137 N CA 0.472 53.546 53.050 0.040 0.000 0.805 137 N CB 1.143 39.660 38.487 0.049 0.000 1.159 137 N HN 0.137 nan 8.380 nan 0.000 0.473 138 A N 1.823 124.664 122.820 0.034 0.000 2.605 138 A HA 0.537 4.856 4.320 -0.002 0.000 0.293 138 A C -2.047 175.550 177.584 0.022 0.000 1.216 138 A CA -1.006 51.050 52.037 0.032 0.000 0.742 138 A CB 1.468 20.484 19.000 0.028 0.000 1.170 138 A HN -0.026 nan 8.150 nan 0.000 0.443 139 P HA -0.185 nan 4.420 nan 0.000 0.218 139 P C 1.613 178.977 177.300 0.105 0.000 1.148 139 P CA 2.212 65.314 63.100 0.003 0.000 0.822 139 P CB -0.234 31.483 31.700 0.027 0.000 0.784 140 T N -1.591 113.068 114.554 0.175 0.000 2.759 140 T HA -0.127 4.222 4.350 -0.002 0.000 0.269 140 T C 2.071 176.871 174.700 0.168 0.000 1.042 140 T CA 1.421 63.662 62.100 0.235 0.000 1.140 140 T CB -1.172 67.765 68.868 0.115 0.000 0.864 140 T HN 0.052 nan 8.240 nan 0.000 0.455 141 A N 1.851 124.700 122.820 0.048 0.000 1.865 141 A HA 0.057 4.376 4.320 -0.002 0.000 0.217 141 A C 2.431 180.021 177.584 0.009 0.000 1.191 141 A CA 1.566 53.584 52.037 -0.032 0.000 0.623 141 A CB -1.143 17.811 19.000 -0.077 0.000 0.826 141 A HN 0.514 nan 8.150 nan 0.000 0.444 142 L N -1.733 119.477 121.223 -0.021 0.000 1.990 142 L HA -0.226 4.113 4.340 -0.002 0.000 0.213 142 L C 2.588 179.419 176.870 -0.066 0.000 1.072 142 L CA 2.068 56.856 54.840 -0.085 0.000 0.755 142 L CB -0.426 41.504 42.059 -0.215 0.000 0.889 142 L HN 0.507 nan 8.230 nan 0.000 0.432 143 F N -1.214 118.750 119.950 0.023 0.000 2.095 143 F HA -0.334 4.193 4.527 -0.001 0.000 0.298 143 F C 2.325 178.131 175.800 0.011 0.000 1.104 143 F CA 1.723 59.733 58.000 0.018 0.000 1.232 143 F CB -0.494 38.522 39.000 0.027 0.000 0.987 143 F HN 0.045 nan 8.300 nan 0.000 0.475 144 F N 0.303 120.315 119.950 0.103 0.000 2.126 144 F HA -0.241 4.285 4.527 -0.002 0.000 0.299 144 F C 2.319 178.081 175.800 -0.064 0.000 1.096 144 F CA 1.181 59.175 58.000 -0.010 0.000 1.255 144 F CB -0.490 38.465 39.000 -0.076 0.000 0.997 144 F HN -0.105 nan 8.300 nan 0.000 0.479 145 L N 0.324 121.580 121.223 0.055 0.000 2.079 145 L HA -0.228 4.110 4.340 -0.002 0.000 0.210 145 L C 2.109 178.914 176.870 -0.108 0.000 1.081 145 L CA 1.848 56.669 54.840 -0.031 0.000 0.752 145 L CB -1.012 41.052 42.059 0.009 0.000 0.896 145 L HN 0.293 nan 8.230 nan 0.000 0.433 146 L N -0.188 120.997 121.223 -0.064 0.000 2.056 146 L HA -0.212 4.127 4.340 -0.002 0.000 0.207 146 L C 2.657 179.352 176.870 -0.292 0.000 1.078 146 L CA 1.356 56.157 54.840 -0.064 0.000 0.749 146 L CB -0.458 41.670 42.059 0.116 0.000 0.901 146 L HN 0.358 nan 8.230 nan 0.000 0.433 147 E N 0.141 120.173 120.200 -0.280 0.000 2.051 147 E HA -0.244 4.105 4.350 -0.002 0.000 0.192 147 E C 2.245 178.572 176.600 -0.456 0.000 0.991 147 E CA 1.354 57.535 56.400 -0.365 0.000 0.799 147 E CB -0.253 29.210 29.700 -0.395 0.000 0.748 147 E HN 0.482 nan 8.360 nan 0.000 0.449 148 M N 0.964 120.266 119.600 -0.496 0.000 2.226 148 M HA -0.257 4.222 4.480 -0.002 0.000 0.257 148 M C 2.618 178.720 176.300 -0.329 0.000 1.070 148 M CA 1.755 56.835 55.300 -0.368 0.000 1.087 148 M CB -1.080 31.366 32.600 -0.258 0.000 1.278 148 M HN 0.099 nan 8.290 nan 0.000 0.426 149 L N -0.385 120.611 121.223 -0.379 0.000 1.991 149 L HA -0.279 4.060 4.340 -0.002 0.000 0.221 149 L C 2.854 179.347 176.870 -0.628 0.000 1.079 149 L CA 1.815 56.393 54.840 -0.436 0.000 0.778 149 L CB -0.885 40.898 42.059 -0.459 0.000 0.893 149 L HN 0.362 nan 8.230 nan 0.000 0.437 150 R N 0.159 119.975 120.500 -1.141 0.000 2.117 150 R HA -0.189 4.150 4.340 -0.002 0.000 0.243 150 R C 0.382 176.540 176.300 -0.238 0.000 1.143 150 R CA 1.840 57.531 56.100 -0.683 0.000 0.968 150 R CB -0.243 29.777 30.300 -0.467 0.000 0.863 150 R HN 0.374 nan 8.270 nan 0.000 0.444 151 D N -0.690 119.562 120.400 -0.247 0.000 2.881 151 D HA 0.172 4.811 4.640 -0.002 0.000 0.240 151 D C 0.477 176.715 176.300 -0.104 0.000 1.249 151 D CA 0.710 54.625 54.000 -0.142 0.000 0.839 151 D CB 0.392 41.102 40.800 -0.149 0.000 1.042 151 D HN 0.490 nan 8.370 nan 0.000 0.475 152 G N 0.172 108.919 108.800 -0.088 0.000 2.143 152 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.248 152 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.248 152 G C 0.613 175.487 174.900 -0.044 0.000 0.991 152 G CA 0.053 45.126 45.100 -0.046 0.000 0.689 152 G HN 0.640 nan 8.290 nan 0.000 0.522 153 A N -0.157 122.617 122.820 -0.076 0.000 2.346 153 A HA 0.689 5.008 4.320 -0.002 0.000 0.252 153 A C -1.839 175.741 177.584 -0.006 0.000 1.089 153 A CA -0.791 51.218 52.037 -0.046 0.000 0.797 153 A CB 0.369 19.322 19.000 -0.079 0.000 1.047 153 A HN 0.161 nan 8.150 nan 0.000 0.494 154 P HA 0.246 nan 4.420 nan 0.000 0.283 154 P C -1.009 176.328 177.300 0.061 0.000 1.412 154 P CA -0.398 62.727 63.100 0.041 0.000 0.912 154 P CB 0.381 32.107 31.700 0.043 0.000 1.132 155 K N 4.846 125.287 120.400 0.069 0.000 2.511 155 K HA -0.021 4.298 4.320 -0.002 0.000 0.277 155 K C -2.149 174.508 176.600 0.095 0.000 1.025 155 K CA -0.775 55.568 56.287 0.093 0.000 1.112 155 K CB -0.676 31.885 32.500 0.102 0.000 0.859 155 K HN 0.322 nan 8.250 nan 0.000 0.485 156 P HA -0.047 nan 4.420 nan 0.000 0.275 156 P C 0.162 177.522 177.300 0.100 0.000 1.270 156 P CA -0.167 63.001 63.100 0.112 0.000 0.791 156 P CB 0.557 32.347 31.700 0.149 0.000 1.089 157 A N -0.342 122.526 122.820 0.080 0.000 2.016 157 A HA 0.396 4.714 4.320 -0.002 0.000 0.217 157 A C 0.924 178.570 177.584 0.102 0.000 1.162 157 A CA 1.882 53.959 52.037 0.067 0.000 0.662 157 A CB -0.811 18.207 19.000 0.030 0.000 0.812 157 A HN 0.631 nan 8.150 nan 0.000 0.450 158 A N -1.580 121.332 122.820 0.153 0.000 2.467 158 A HA 0.631 4.950 4.320 -0.002 0.000 0.301 158 A C -1.819 175.929 177.584 0.274 0.000 1.126 158 A CA -0.410 51.785 52.037 0.263 0.000 0.632 158 A CB 0.547 19.750 19.000 0.338 0.000 1.331 158 A HN 0.293 nan 8.150 nan 0.000 0.482 159 I N 1.132 121.891 120.570 0.314 0.000 2.560 159 I HA 0.222 4.391 4.170 -0.002 0.000 0.283 159 I C -1.168 174.982 176.117 0.056 0.000 1.115 159 I CA -0.251 61.166 61.300 0.196 0.000 1.066 159 I CB 1.426 39.525 38.000 0.166 0.000 1.221 159 I HN 0.411 nan 8.210 nan 0.000 0.450 160 L N 5.409 126.679 121.223 0.078 0.000 2.395 160 L HA 0.290 4.629 4.340 -0.002 0.000 0.268 160 L C 1.249 178.077 176.870 -0.070 0.000 1.223 160 L CA 0.367 55.175 54.840 -0.053 0.000 1.093 160 L CB 0.092 42.195 42.059 0.073 0.000 1.349 160 L HN 0.743 nan 8.230 nan 0.000 0.427 161 G N 3.807 112.527 108.800 -0.133 0.000 3.101 161 G HA2 0.250 4.209 3.960 -0.002 0.000 0.272 161 G HA3 0.250 4.209 3.960 -0.002 0.000 0.272 161 G C 0.717 175.535 174.900 -0.138 0.000 0.801 161 G CA -0.297 44.730 45.100 -0.122 0.000 1.978 161 G HN 0.580 nan 8.290 nan 0.000 0.591 162 M N 1.886 121.425 119.600 -0.103 0.000 2.778 162 M HA 0.196 4.675 4.480 -0.002 0.000 0.359 162 M C -2.207 174.060 176.300 -0.054 0.000 1.216 162 M CA -1.407 53.835 55.300 -0.097 0.000 0.935 162 M CB 1.326 33.858 32.600 -0.114 0.000 1.330 162 M HN 0.164 nan 8.290 nan 0.000 0.516 163 P HA 0.067 nan 4.420 nan 0.000 0.270 163 P C -0.607 176.676 177.300 -0.029 0.000 1.223 163 P CA 0.101 63.187 63.100 -0.023 0.000 0.785 163 P CB 1.731 33.414 31.700 -0.028 0.000 0.923 164 V N 1.049 120.957 119.914 -0.009 0.000 2.628 164 V HA 0.886 5.005 4.120 -0.002 0.000 0.306 164 V C -0.049 176.042 176.094 -0.005 0.000 1.045 164 V CA 0.079 62.365 62.300 -0.023 0.000 0.905 164 V CB 1.237 33.057 31.823 -0.006 0.000 0.997 164 V HN 0.994 nan 8.190 nan 0.000 0.436 165 G N 4.084 112.849 108.800 -0.059 0.000 2.356 165 G HA2 0.351 4.310 3.960 -0.002 0.000 0.294 165 G HA3 0.351 4.310 3.960 -0.002 0.000 0.294 165 G C -0.955 173.891 174.900 -0.090 0.000 1.423 165 G CA -0.262 44.850 45.100 0.019 0.000 0.806 165 G HN 0.545 nan 8.290 nan 0.000 0.527 166 F N -0.688 119.276 119.950 0.022 0.000 2.694 166 F HA 0.402 4.928 4.527 -0.002 0.000 0.292 166 F C 0.941 176.757 175.800 0.027 0.000 1.121 166 F CA -0.030 57.983 58.000 0.021 0.000 1.352 166 F CB 1.243 40.253 39.000 0.017 0.000 1.107 166 F HN 0.225 nan 8.300 nan 0.000 0.597 167 V N -0.201 119.837 119.914 0.208 0.000 2.483 167 V HA 0.594 4.713 4.120 -0.002 0.000 0.297 167 V C 0.713 176.886 176.094 0.131 0.000 1.027 167 V CA -0.281 62.103 62.300 0.140 0.000 0.855 167 V CB 0.766 32.657 31.823 0.113 0.000 0.995 167 V HN 0.415 nan 8.190 nan 0.000 0.424 168 G N 4.391 113.278 108.800 0.144 0.000 2.347 168 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.247 168 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.247 168 G C 1.147 176.164 174.900 0.195 0.000 1.037 168 G CA 0.829 46.075 45.100 0.243 0.000 0.622 168 G HN 1.333 nan 8.290 nan 0.000 0.521 169 A N 0.708 123.577 122.820 0.081 0.000 1.902 169 A HA 0.403 4.722 4.320 -0.002 0.000 0.217 169 A C 2.898 180.450 177.584 -0.052 0.000 1.181 169 A CA 3.069 55.100 52.037 -0.010 0.000 0.623 169 A CB -0.994 17.994 19.000 -0.019 0.000 0.818 169 A HN 1.872 nan 8.150 nan 0.000 0.443 170 A N 0.804 123.612 122.820 -0.019 0.000 1.851 170 A HA -0.211 4.108 4.320 -0.002 0.000 0.216 170 A C 1.978 179.543 177.584 -0.033 0.000 1.195 170 A CA 1.986 54.003 52.037 -0.033 0.000 0.622 170 A CB -0.594 18.399 19.000 -0.012 0.000 0.831 170 A HN 0.626 nan 8.150 nan 0.000 0.444 171 E N 1.118 121.344 120.200 0.043 0.000 2.047 171 E HA -0.191 4.157 4.350 -0.002 0.000 0.191 171 E C 2.219 178.760 176.600 -0.098 0.000 0.987 171 E CA 1.766 58.225 56.400 0.099 0.000 0.799 171 E CB -1.379 28.519 29.700 0.330 0.000 0.752 171 E HN 0.693 nan 8.360 nan 0.000 0.449 172 S N 1.842 117.278 115.700 -0.439 0.000 2.372 172 S HA -0.240 4.229 4.470 -0.002 0.000 0.227 172 S C 2.005 176.239 174.600 -0.610 0.000 1.044 172 S CA 1.558 58.974 58.200 -1.308 0.000 1.050 172 S CB -0.401 62.154 63.200 -1.076 0.000 0.901 172 S HN 0.240 nan 8.310 nan 0.000 0.447 173 K N 0.967 121.154 120.400 -0.355 0.000 2.026 173 K HA -0.074 4.245 4.320 -0.002 0.000 0.208 173 K C 1.926 178.367 176.600 -0.266 0.000 1.048 173 K CA 1.603 57.728 56.287 -0.269 0.000 0.929 173 K CB -0.356 32.033 32.500 -0.185 0.000 0.713 173 K HN 0.383 nan 8.250 nan 0.000 0.439 174 D N 0.549 120.831 120.400 -0.197 0.000 2.219 174 D HA -0.080 4.559 4.640 -0.002 0.000 0.205 174 D C 1.739 177.918 176.300 -0.202 0.000 0.970 174 D CA 0.891 54.786 54.000 -0.175 0.000 0.851 174 D CB -0.104 40.640 40.800 -0.094 0.000 0.943 174 D HN 0.194 nan 8.370 nan 0.000 0.488 175 A N 1.036 123.745 122.820 -0.184 0.000 1.933 175 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 175 A C 2.220 179.670 177.584 -0.224 0.000 1.175 175 A CA 0.700 52.655 52.037 -0.136 0.000 0.628 175 A CB -0.741 18.221 19.000 -0.064 0.000 0.814 175 A HN 0.251 nan 8.150 nan 0.000 0.444 176 L N -0.691 120.338 121.223 -0.323 0.000 1.989 176 L HA -0.238 4.101 4.340 -0.002 0.000 0.211 176 L C 2.941 179.378 176.870 -0.721 0.000 1.071 176 L CA 1.791 56.387 54.840 -0.406 0.000 0.749 176 L CB -0.597 41.211 42.059 -0.418 0.000 0.890 176 L HN 0.452 nan 8.230 nan 0.000 0.431 177 A N -0.553 121.762 122.820 -0.841 0.000 1.877 177 A HA -0.295 4.024 4.320 -0.002 0.000 0.216 177 A C 2.138 179.457 177.584 -0.441 0.000 1.186 177 A CA 1.882 53.315 52.037 -1.006 0.000 0.620 177 A CB -0.692 18.006 19.000 -0.502 0.000 0.822 177 A HN 0.576 nan 8.150 nan 0.000 0.443 178 E N -0.630 119.408 120.200 -0.270 0.000 2.021 178 E HA -0.213 4.136 4.350 -0.002 0.000 0.200 178 E C 0.100 176.599 176.600 -0.167 0.000 1.015 178 E CA 1.305 57.611 56.400 -0.156 0.000 0.824 178 E CB -0.013 29.621 29.700 -0.110 0.000 0.762 178 E HN 0.485 nan 8.360 nan 0.000 0.454 179 N N -0.634 117.932 118.700 -0.224 0.000 2.607 179 N HA 0.041 4.780 4.740 -0.002 0.000 0.271 179 N C -1.162 174.136 175.510 -0.353 0.000 1.142 179 N CA -0.046 52.802 53.050 -0.337 0.000 0.810 179 N CB 1.590 39.793 38.487 -0.473 0.000 1.306 179 N HN 0.017 nan 8.380 nan 0.000 0.536 180 S N 2.278 117.865 115.700 -0.189 0.000 2.618 180 S HA 0.109 4.578 4.470 -0.002 0.000 0.242 180 S C 0.116 174.802 174.600 0.144 0.000 0.972 180 S CA -0.341 57.869 58.200 0.016 0.000 1.004 180 S CB -0.726 62.558 63.200 0.141 0.000 0.778 180 S HN 0.522 nan 8.310 nan 0.000 0.459 181 Y N 1.061 121.384 120.300 0.039 0.000 3.515 181 Y HA -0.256 4.292 4.550 -0.002 0.000 0.214 181 Y C 1.484 177.417 175.900 0.056 0.000 1.166 181 Y CA 0.868 58.992 58.100 0.039 0.000 1.435 181 Y CB -1.984 36.490 38.460 0.023 0.000 1.414 181 Y HN 0.771 nan 8.280 nan 0.000 0.608 182 G N -1.715 107.161 108.800 0.128 0.000 2.148 182 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.203 182 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.203 182 G C -0.273 174.705 174.900 0.131 0.000 0.993 182 G CA -0.010 45.160 45.100 0.117 0.000 0.661 182 G HN 1.392 nan 8.290 nan 0.000 0.518 183 V N -2.013 118.004 119.914 0.172 0.000 2.876 183 V HA 0.952 5.071 4.120 -0.002 0.000 0.312 183 V C -2.535 173.693 176.094 0.223 0.000 1.085 183 V CA -2.386 60.021 62.300 0.178 0.000 0.945 183 V CB 2.482 34.417 31.823 0.186 0.000 1.017 183 V HN 0.017 nan 8.190 nan 0.000 0.428 184 P HA 0.497 nan 4.420 nan 0.000 0.272 184 P C -1.123 176.276 177.300 0.164 0.000 1.240 184 P CA 0.070 63.195 63.100 0.042 0.000 0.791 184 P CB 0.288 32.046 31.700 0.096 0.000 0.978 185 F N -1.810 118.165 119.950 0.042 0.000 2.980 185 F HA 0.928 5.454 4.527 -0.001 0.000 0.335 185 F C -1.312 174.079 175.800 -0.681 0.000 1.210 185 F CA -1.624 56.250 58.000 -0.210 0.000 0.986 185 F CB 0.539 39.446 39.000 -0.156 0.000 1.469 185 F HN 0.397 nan 8.300 nan 0.000 0.519 186 A N 0.901 123.411 122.820 -0.517 0.000 2.547 186 A HA 0.699 5.018 4.320 -0.002 0.000 0.300 186 A C -1.444 175.840 177.584 -0.501 0.000 1.061 186 A CA -0.300 51.219 52.037 -0.864 0.000 0.808 186 A CB 0.683 18.595 19.000 -1.814 0.000 1.304 186 A HN 1.450 nan 8.150 nan 0.000 0.393 187 I N -1.396 118.938 120.570 -0.394 0.000 3.195 187 I HA 0.852 5.021 4.170 -0.002 0.000 0.313 187 I C -1.201 174.782 176.117 -0.224 0.000 1.237 187 I CA -1.393 59.754 61.300 -0.256 0.000 0.963 187 I CB 2.358 40.256 38.000 -0.171 0.000 1.278 187 I HN 0.239 nan 8.210 nan 0.000 0.460 188 V N 2.971 122.812 119.914 -0.121 0.000 2.266 188 V HA 0.434 4.553 4.120 -0.002 0.000 0.271 188 V C 0.330 176.414 176.094 -0.017 0.000 1.032 188 V CA -0.502 61.803 62.300 0.010 0.000 0.806 188 V CB 0.520 32.388 31.823 0.075 0.000 1.052 188 V HN 0.652 nan 8.190 nan 0.000 0.449 189 R N 2.756 123.247 120.500 -0.016 0.000 2.697 189 R HA 0.446 4.785 4.340 -0.002 0.000 0.265 189 R C 1.035 177.313 176.300 -0.036 0.000 1.009 189 R CA 1.061 57.139 56.100 -0.036 0.000 1.099 189 R CB 0.274 30.561 30.300 -0.022 0.000 0.965 189 R HN 1.056 nan 8.270 nan 0.000 0.428 190 G N 1.031 109.798 108.800 -0.054 0.000 2.582 190 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.222 190 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.222 190 G C 0.264 175.104 174.900 -0.099 0.000 1.311 190 G CA -0.112 44.947 45.100 -0.068 0.000 0.915 190 G HN 0.641 nan 8.290 nan 0.000 0.528 191 R N -0.464 119.943 120.500 -0.155 0.000 2.090 191 R HA 0.168 4.507 4.340 -0.002 0.000 0.228 191 R C 1.519 177.700 176.300 -0.198 0.000 1.110 191 R CA 0.708 56.657 56.100 -0.253 0.000 0.973 191 R CB -0.339 29.667 30.300 -0.490 0.000 0.869 191 R HN 0.466 nan 8.270 nan 0.000 0.440 192 L N 0.044 121.188 121.223 -0.132 0.000 2.492 192 L HA 0.075 4.414 4.340 -0.002 0.000 0.280 192 L C 1.013 177.868 176.870 -0.025 0.000 1.240 192 L CA 0.658 55.462 54.840 -0.060 0.000 0.831 192 L CB 0.328 42.382 42.059 -0.007 0.000 1.100 192 L HN 0.379 nan 8.230 nan 0.000 0.505 193 G N -0.208 108.593 108.800 0.002 0.000 2.455 193 G HA2 0.501 4.460 3.960 -0.002 0.000 0.223 193 G HA3 0.501 4.460 3.960 -0.002 0.000 0.223 193 G C -0.621 174.285 174.900 0.010 0.000 1.226 193 G CA 0.119 45.218 45.100 -0.002 0.000 0.948 193 G HN 1.175 nan 8.290 nan 0.000 0.478 194 G N -1.821 106.983 108.800 0.006 0.000 2.465 194 G HA2 0.464 4.423 3.960 -0.002 0.000 0.681 194 G HA3 0.464 4.423 3.960 -0.002 0.000 0.681 194 G C 0.876 175.788 174.900 0.020 0.000 1.340 194 G CA 0.679 45.791 45.100 0.020 0.000 0.884 194 G HN 2.009 nan 8.290 nan 0.000 0.650 195 S N 0.277 115.996 115.700 0.031 0.000 2.359 195 S HA 0.030 4.499 4.470 -0.002 0.000 0.224 195 S C 2.777 177.397 174.600 0.033 0.000 1.035 195 S CA 2.289 60.511 58.200 0.035 0.000 1.018 195 S CB -0.621 62.607 63.200 0.046 0.000 0.876 195 S HN 2.150 nan 8.310 nan 0.000 0.448 196 A N 2.518 125.358 122.820 0.034 0.000 1.841 196 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 196 A C 2.406 180.006 177.584 0.027 0.000 1.199 196 A CA 1.945 54.002 52.037 0.033 0.000 0.621 196 A CB -0.994 18.023 19.000 0.027 0.000 0.835 196 A HN 0.501 nan 8.150 nan 0.000 0.445 197 M N -0.776 118.835 119.600 0.020 0.000 2.106 197 M HA -0.181 4.298 4.480 -0.002 0.000 0.259 197 M C 2.311 178.591 176.300 -0.032 0.000 1.068 197 M CA 2.199 57.495 55.300 -0.006 0.000 1.100 197 M CB -0.820 31.776 32.600 -0.007 0.000 1.351 197 M HN 0.551 nan 8.290 nan 0.000 0.404 198 T N 0.667 115.211 114.554 -0.017 0.000 2.643 198 T HA -0.138 4.211 4.350 -0.002 0.000 0.264 198 T C 1.862 176.569 174.700 0.012 0.000 1.045 198 T CA 1.709 63.803 62.100 -0.011 0.000 1.155 198 T CB -0.497 68.374 68.868 0.004 0.000 0.863 198 T HN 0.523 nan 8.240 nan 0.000 0.420 199 A N 1.572 124.406 122.820 0.023 0.000 1.908 199 A HA 0.037 4.356 4.320 -0.002 0.000 0.218 199 A C 2.659 180.267 177.584 0.039 0.000 1.181 199 A CA 2.144 54.200 52.037 0.032 0.000 0.627 199 A CB -1.247 17.777 19.000 0.041 0.000 0.818 199 A HN 0.533 nan 8.150 nan 0.000 0.445 200 A N -0.198 122.648 122.820 0.043 0.000 1.883 200 A HA 0.096 4.415 4.320 -0.002 0.000 0.217 200 A C 2.535 180.141 177.584 0.037 0.000 1.186 200 A CA 2.381 54.454 52.037 0.060 0.000 0.624 200 A CB -1.098 17.938 19.000 0.060 0.000 0.822 200 A HN 1.149 nan 8.150 nan 0.000 0.444 201 A N -0.433 122.391 122.820 0.008 0.000 1.902 201 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 201 A C 2.201 179.809 177.584 0.041 0.000 1.181 201 A CA 1.499 53.546 52.037 0.016 0.000 0.623 201 A CB -0.601 18.406 19.000 0.013 0.000 0.818 201 A HN 0.477 nan 8.150 nan 0.000 0.443 202 L N -0.617 120.629 121.223 0.039 0.000 1.994 202 L HA -0.252 4.087 4.340 -0.002 0.000 0.208 202 L C 2.400 179.277 176.870 0.012 0.000 1.071 202 L CA 1.907 56.763 54.840 0.026 0.000 0.745 202 L CB -0.729 41.341 42.059 0.019 0.000 0.892 202 L HN 0.496 nan 8.230 nan 0.000 0.431 203 N N -1.036 117.679 118.700 0.025 0.000 2.137 203 N HA -0.236 4.503 4.740 -0.002 0.000 0.190 203 N C 2.023 177.543 175.510 0.017 0.000 1.017 203 N CA 1.445 54.511 53.050 0.025 0.000 0.859 203 N CB -0.076 38.444 38.487 0.054 0.000 1.002 203 N HN 0.184 nan 8.380 nan 0.000 0.428 204 S N 0.506 116.221 115.700 0.025 0.000 2.355 204 S HA -0.017 4.452 4.470 -0.002 0.000 0.222 204 S C 1.861 176.447 174.600 -0.024 0.000 1.031 204 S CA 0.771 58.979 58.200 0.013 0.000 0.993 204 S CB -0.240 62.963 63.200 0.005 0.000 0.859 204 S HN 0.193 nan 8.310 nan 0.000 0.453 205 L N 1.252 122.453 121.223 -0.036 0.000 1.989 205 L HA -0.085 4.254 4.340 -0.002 0.000 0.211 205 L C 2.762 179.589 176.870 -0.071 0.000 1.071 205 L CA 1.468 56.262 54.840 -0.076 0.000 0.749 205 L CB -0.615 41.383 42.059 -0.101 0.000 0.890 205 L HN 0.407 nan 8.230 nan 0.000 0.431 206 A N -0.273 122.516 122.820 -0.051 0.000 2.248 206 A HA -0.017 4.302 4.320 -0.002 0.000 0.210 206 A C 0.827 178.385 177.584 -0.044 0.000 1.174 206 A CA 0.569 52.577 52.037 -0.048 0.000 0.750 206 A CB -0.352 18.625 19.000 -0.037 0.000 0.780 206 A HN 0.450 nan 8.150 nan 0.000 0.478 207 R N -1.810 118.663 120.500 -0.043 0.000 4.706 207 R HA 0.218 4.557 4.340 -0.002 0.000 0.289 207 R C -3.554 172.723 176.300 -0.039 0.000 0.971 207 R CA -0.723 55.350 56.100 -0.044 0.000 1.370 207 R CB -0.069 30.204 30.300 -0.046 0.000 1.266 207 R HN -0.046 nan 8.270 nan 0.000 0.563 208 P HA 0.143 nan 4.420 nan 0.000 0.302 208 P C 0.682 177.972 177.300 -0.017 0.000 1.301 208 P CA 0.823 63.908 63.100 -0.025 0.000 0.770 208 P CB 0.175 31.855 31.700 -0.032 0.000 1.458 209 G N -1.054 107.749 108.800 0.006 0.000 2.808 209 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.470 209 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.470 209 G C -0.091 174.737 174.900 -0.119 0.000 1.041 209 G CA 0.953 46.051 45.100 -0.004 0.000 0.839 209 G HN 0.473 nan 8.290 nan 0.000 0.825 210 L N 0.000 121.077 121.223 -0.243 0.000 2.949 210 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 210 L CA 0.000 54.597 54.840 -0.406 0.000 0.813 210 L CB 0.000 41.734 42.059 -0.541 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502