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 1qsg_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLAASGIK DATA SEQUENCE DFRKMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNEL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 2 G C 0.000 174.867 174.900 -0.054 0.000 0.946 2 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 3 F N -0.874 119.081 119.950 0.008 0.000 2.771 3 F HA 0.420 4.958 4.527 0.018 0.000 0.299 3 F C 1.314 177.116 175.800 0.004 0.000 1.177 3 F CA 0.262 58.270 58.000 0.013 0.000 1.450 3 F CB -0.159 38.863 39.000 0.037 0.000 1.114 3 F HN 0.130 nan 8.300 nan 0.000 0.587 4 L N -0.226 120.972 121.223 -0.040 0.000 2.728 4 L HA 0.264 4.614 4.340 0.017 0.000 0.238 4 L C 0.656 177.509 176.870 -0.028 0.000 1.143 4 L CA -0.259 54.576 54.840 -0.008 0.000 0.937 4 L CB -0.170 41.848 42.059 -0.068 0.000 1.225 4 L HN -0.054 nan 8.230 nan 0.000 0.507 5 S N 0.463 116.145 115.700 -0.030 0.000 2.537 5 S HA 0.295 4.775 4.470 0.017 0.000 0.286 5 S C 1.189 175.778 174.600 -0.018 0.000 1.299 5 S CA 0.837 59.020 58.200 -0.028 0.000 1.067 5 S CB 0.760 63.948 63.200 -0.020 0.000 0.864 5 S HN 0.628 nan 8.310 nan 0.000 0.494 6 G N 2.592 111.375 108.800 -0.027 0.000 2.175 6 G HA2 -0.181 3.789 3.960 0.017 0.000 0.244 6 G HA3 -0.181 3.789 3.960 0.017 0.000 0.244 6 G C -0.122 174.740 174.900 -0.064 0.000 0.982 6 G CA -0.248 44.829 45.100 -0.038 0.000 0.641 6 G HN 0.526 nan 8.290 nan 0.000 0.527 7 K N 0.330 120.694 120.400 -0.061 0.000 2.156 7 K HA 0.595 4.925 4.320 0.017 0.000 0.254 7 K C 0.129 176.647 176.600 -0.137 0.000 0.950 7 K CA -0.706 55.528 56.287 -0.087 0.000 0.849 7 K CB 1.448 33.923 32.500 -0.041 0.000 1.100 7 K HN 0.275 nan 8.250 nan 0.000 0.434 8 R N 2.451 122.793 120.500 -0.263 0.000 2.337 8 R HA 0.466 4.816 4.340 0.017 0.000 0.319 8 R C -0.359 175.809 176.300 -0.220 0.000 0.954 8 R CA -0.718 55.045 56.100 -0.561 0.000 0.840 8 R CB 0.856 30.270 30.300 -1.477 0.000 1.164 8 R HN 0.356 nan 8.270 nan 0.000 0.472 9 I N 4.205 124.844 120.570 0.114 0.000 2.465 9 I HA 0.276 4.456 4.170 0.017 0.000 0.291 9 I C -0.339 176.032 176.117 0.424 0.000 1.014 9 I CA -1.151 60.333 61.300 0.307 0.000 1.093 9 I CB 1.752 39.855 38.000 0.172 0.000 1.267 9 I HN 0.437 nan 8.210 nan 0.000 0.431 10 L N 7.528 129.019 121.223 0.447 0.000 2.292 10 L HA 0.519 4.869 4.340 0.017 0.000 0.284 10 L C -0.667 176.289 176.870 0.142 0.000 1.065 10 L CA -0.069 54.897 54.840 0.210 0.000 0.806 10 L CB 1.322 43.500 42.059 0.199 0.000 1.175 10 L HN 0.317 nan 8.230 nan 0.000 0.431 11 V N 4.387 124.257 119.914 -0.073 0.000 2.409 11 V HA 0.512 4.642 4.120 0.017 0.000 0.291 11 V C 0.372 176.494 176.094 0.047 0.000 1.020 11 V CA -0.275 62.016 62.300 -0.016 0.000 0.848 11 V CB 1.449 33.189 31.823 -0.139 0.000 0.990 11 V HN 0.945 nan 8.190 nan 0.000 0.430 12 T N 0.730 115.342 114.554 0.097 0.000 2.897 12 T HA 0.647 5.007 4.350 0.017 0.000 0.278 12 T C 1.071 175.823 174.700 0.085 0.000 0.981 12 T CA 0.200 62.341 62.100 0.069 0.000 0.973 12 T CB 1.513 70.393 68.868 0.020 0.000 1.092 12 T HN 1.858 nan 8.240 nan 0.000 0.543 13 G N -0.374 108.464 108.800 0.063 0.000 2.153 13 G HA2 -0.201 3.769 3.960 0.017 0.000 0.252 13 G HA3 -0.201 3.769 3.960 0.017 0.000 0.252 13 G C 0.040 175.003 174.900 0.105 0.000 0.994 13 G CA 0.004 45.138 45.100 0.056 0.000 0.698 13 G HN 1.097 nan 8.290 nan 0.000 0.521 14 V N 0.478 120.497 119.914 0.175 0.000 2.427 14 V HA 0.542 4.672 4.120 0.017 0.000 0.268 14 V C 1.283 177.482 176.094 0.175 0.000 1.046 14 V CA 0.861 63.279 62.300 0.197 0.000 0.970 14 V CB 0.884 32.883 31.823 0.293 0.000 1.001 14 V HN 0.758 nan 8.190 nan 0.000 0.476 15 A N 4.366 127.256 122.820 0.117 0.000 2.013 15 A HA 0.486 4.816 4.320 0.017 0.000 0.204 15 A C 1.013 178.678 177.584 0.135 0.000 1.262 15 A CA 0.797 52.897 52.037 0.104 0.000 0.800 15 A CB 0.320 19.349 19.000 0.047 0.000 0.909 15 A HN 0.923 nan 8.150 nan 0.000 0.472 16 S N -1.955 113.773 115.700 0.046 0.000 2.752 16 S HA 0.398 4.878 4.470 0.017 0.000 0.284 16 S C -0.098 174.240 174.600 -0.436 0.000 1.189 16 S CA -0.253 57.932 58.200 -0.024 0.000 0.835 16 S CB 0.619 63.801 63.200 -0.030 0.000 1.192 16 S HN 0.105 nan 8.310 nan 0.000 0.506 17 K N 0.157 120.196 120.400 -0.602 0.000 2.439 17 K HA 0.226 4.556 4.320 0.017 0.000 0.197 17 K C 1.184 177.454 176.600 -0.550 0.000 1.041 17 K CA 0.801 56.448 56.287 -1.067 0.000 0.970 17 K CB -0.621 31.422 32.500 -0.762 0.000 0.773 17 K HN 0.454 nan 8.250 nan 0.000 0.479 18 L N 0.288 121.353 121.223 -0.265 0.000 2.529 18 L HA 0.065 4.415 4.340 0.017 0.000 0.223 18 L C 0.598 177.435 176.870 -0.054 0.000 1.113 18 L CA -0.200 54.571 54.840 -0.115 0.000 0.861 18 L CB 0.041 42.052 42.059 -0.080 0.000 1.012 18 L HN -0.081 nan 8.230 nan 0.000 0.461 19 S N 0.449 116.113 115.700 -0.060 0.000 2.558 19 S HA 0.021 4.501 4.470 0.017 0.000 0.291 19 S C 1.593 176.229 174.600 0.060 0.000 1.306 19 S CA -0.187 58.017 58.200 0.006 0.000 1.056 19 S CB 0.856 64.073 63.200 0.029 0.000 0.836 19 S HN 0.155 nan 8.310 nan 0.000 0.504 20 I N 2.077 122.676 120.570 0.047 0.000 2.286 20 I HA -0.241 3.939 4.170 0.017 0.000 0.248 20 I C 2.432 178.598 176.117 0.083 0.000 1.115 20 I CA 1.375 62.712 61.300 0.061 0.000 1.392 20 I CB -0.463 37.563 38.000 0.042 0.000 1.065 20 I HN 0.787 nan 8.210 nan 0.000 0.418 21 A N -0.158 122.717 122.820 0.091 0.000 2.015 21 A HA -0.266 4.064 4.320 0.017 0.000 0.219 21 A C 2.224 179.892 177.584 0.140 0.000 1.163 21 A CA 1.252 53.356 52.037 0.112 0.000 0.646 21 A CB -0.840 18.233 19.000 0.121 0.000 0.806 21 A HN 0.539 nan 8.150 nan 0.000 0.448 22 Y N 0.633 120.934 120.300 0.001 0.000 2.200 22 Y HA -0.008 4.551 4.550 0.016 0.000 0.290 22 Y C 2.407 178.296 175.900 -0.018 0.000 1.137 22 Y CA 1.423 59.492 58.100 -0.052 0.000 1.163 22 Y CB -0.625 37.716 38.460 -0.200 0.000 0.988 22 Y HN 0.239 nan 8.280 nan 0.000 0.518 23 G N 0.462 109.307 108.800 0.076 0.000 2.422 23 G HA2 -0.230 3.740 3.960 0.017 0.000 0.218 23 G HA3 -0.230 3.740 3.960 0.017 0.000 0.218 23 G C 1.689 176.583 174.900 -0.009 0.000 1.146 23 G CA 1.256 46.367 45.100 0.018 0.000 0.769 23 G HN 0.491 nan 8.290 nan 0.000 0.547 24 I N 1.303 121.889 120.570 0.027 0.000 2.179 24 I HA -0.162 4.018 4.170 0.017 0.000 0.242 24 I C 3.314 179.444 176.117 0.020 0.000 1.088 24 I CA 0.976 62.300 61.300 0.041 0.000 1.357 24 I CB -0.313 37.727 38.000 0.066 0.000 1.051 24 I HN 0.242 nan 8.210 nan 0.000 0.409 25 A N 0.332 123.158 122.820 0.010 0.000 1.908 25 A HA -0.264 4.066 4.320 0.017 0.000 0.218 25 A C 2.276 179.854 177.584 -0.010 0.000 1.181 25 A CA 1.634 53.690 52.037 0.032 0.000 0.627 25 A CB -0.679 18.421 19.000 0.166 0.000 0.818 25 A HN 0.479 nan 8.150 nan 0.000 0.445 26 Q N -0.800 118.911 119.800 -0.149 0.000 2.096 26 Q HA -0.162 4.188 4.340 0.017 0.000 0.204 26 Q C 2.455 178.447 176.000 -0.013 0.000 0.982 26 Q CA 1.507 57.236 55.803 -0.123 0.000 0.850 26 Q CB -0.388 28.207 28.738 -0.238 0.000 0.901 26 Q HN 0.699 nan 8.270 nan 0.000 0.422 27 A N 0.650 123.461 122.820 -0.016 0.000 1.930 27 A HA -0.150 4.180 4.320 0.017 0.000 0.217 27 A C 2.032 179.599 177.584 -0.027 0.000 1.175 27 A CA 1.256 53.291 52.037 -0.004 0.000 0.627 27 A CB -0.409 18.610 19.000 0.031 0.000 0.815 27 A HN 0.278 nan 8.150 nan 0.000 0.443 28 M N -1.900 117.703 119.600 0.004 0.000 2.254 28 M HA -0.092 4.399 4.480 0.017 0.000 0.265 28 M C 2.167 178.464 176.300 -0.005 0.000 1.066 28 M CA 1.744 57.036 55.300 -0.013 0.000 1.123 28 M CB -0.445 32.173 32.600 0.031 0.000 1.388 28 M HN 0.709 nan 8.290 nan 0.000 0.425 29 H N 0.596 119.644 119.070 -0.037 0.000 2.353 29 H HA -0.103 4.463 4.556 0.016 0.000 0.300 29 H C 2.114 177.412 175.328 -0.052 0.000 1.090 29 H CA 1.904 57.941 56.048 -0.020 0.000 1.327 29 H CB -0.030 29.737 29.762 0.008 0.000 1.383 29 H HN 0.186 nan 8.280 nan 0.000 0.508 30 R N 0.274 120.691 120.500 -0.137 0.000 2.127 30 R HA -0.094 4.256 4.340 0.017 0.000 0.238 30 R C 0.794 176.946 176.300 -0.248 0.000 1.134 30 R CA 1.537 57.522 56.100 -0.193 0.000 0.975 30 R CB 0.126 30.371 30.300 -0.091 0.000 0.865 30 R HN 0.382 nan 8.270 nan 0.000 0.447 31 E N -0.761 119.264 120.200 -0.292 0.000 2.403 31 E HA 0.090 4.450 4.350 0.017 0.000 0.188 31 E C 0.651 177.072 176.600 -0.299 0.000 1.056 31 E CA 0.601 56.747 56.400 -0.424 0.000 0.892 31 E CB 0.937 30.116 29.700 -0.869 0.000 1.049 31 E HN 0.619 nan 8.360 nan 0.000 0.465 32 G N 0.972 109.637 108.800 -0.225 0.000 2.175 32 G HA2 -0.289 3.681 3.960 0.017 0.000 0.244 32 G HA3 -0.289 3.681 3.960 0.017 0.000 0.244 32 G C 0.580 175.433 174.900 -0.077 0.000 0.982 32 G CA 0.069 45.079 45.100 -0.150 0.000 0.641 32 G HN 0.513 nan 8.290 nan 0.000 0.527 33 A N -0.019 122.768 122.820 -0.054 0.000 2.386 33 A HA 0.605 4.936 4.320 0.017 0.000 0.248 33 A C 0.407 178.040 177.584 0.082 0.000 1.082 33 A CA 0.284 52.327 52.037 0.009 0.000 0.789 33 A CB 0.311 19.327 19.000 0.026 0.000 1.025 33 A HN 0.488 nan 8.150 nan 0.000 0.490 34 E N 0.492 120.754 120.200 0.103 0.000 2.227 34 E HA 0.497 4.857 4.350 0.017 0.000 0.282 34 E C -0.931 175.869 176.600 0.333 0.000 1.015 34 E CA -0.104 56.430 56.400 0.223 0.000 0.823 34 E CB 1.086 30.934 29.700 0.247 0.000 1.081 34 E HN 0.526 nan 8.360 nan 0.000 0.396 35 L N 1.589 123.003 121.223 0.318 0.000 2.319 35 L HA 0.821 5.171 4.340 0.017 0.000 0.267 35 L C -0.378 176.491 176.870 -0.001 0.000 1.011 35 L CA -0.950 53.987 54.840 0.162 0.000 0.818 35 L CB 1.811 43.837 42.059 -0.056 0.000 1.316 35 L HN 0.554 nan 8.230 nan 0.000 0.432 36 A N 1.313 123.940 122.820 -0.321 0.000 2.475 36 A HA 0.883 5.213 4.320 0.017 0.000 0.301 36 A C -1.602 175.657 177.584 -0.543 0.000 1.059 36 A CA -0.344 51.410 52.037 -0.472 0.000 0.710 36 A CB 1.379 19.878 19.000 -0.834 0.000 1.288 36 A HN 0.456 nan 8.150 nan 0.000 0.408 37 F N 0.170 120.057 119.950 -0.106 0.000 2.588 37 F HA 0.709 5.246 4.527 0.017 0.000 0.314 37 F C 0.791 176.564 175.800 -0.045 0.000 1.069 37 F CA -0.169 57.816 58.000 -0.026 0.000 0.931 37 F CB 2.808 41.831 39.000 0.038 0.000 1.260 37 F HN 0.677 nan 8.300 nan 0.000 0.465 38 T N -0.962 113.682 114.554 0.149 0.000 2.942 38 T HA 0.779 5.139 4.350 0.017 0.000 0.289 38 T C -1.376 173.406 174.700 0.137 0.000 1.044 38 T CA -0.734 61.376 62.100 0.016 0.000 1.023 38 T CB 1.866 70.651 68.868 -0.138 0.000 1.123 38 T HN 0.577 nan 8.240 nan 0.000 0.512 39 Y N -1.045 119.245 120.300 -0.016 0.000 2.504 39 Y HA 0.551 5.111 4.550 0.017 0.000 0.344 39 Y C 1.065 176.941 175.900 -0.040 0.000 1.023 39 Y CA -1.291 56.800 58.100 -0.014 0.000 1.020 39 Y CB 1.667 40.114 38.460 -0.021 0.000 1.282 39 Y HN 0.728 nan 8.280 nan 0.000 0.454 40 Q N 2.233 122.070 119.800 0.061 0.000 2.016 40 Q HA -0.089 4.261 4.340 0.017 0.000 0.200 40 Q C -0.615 175.385 176.000 0.001 0.000 0.978 40 Q CA 1.964 57.752 55.803 -0.025 0.000 0.833 40 Q CB 0.180 28.907 28.738 -0.018 0.000 0.895 40 Q HN 0.960 nan 8.270 nan 0.000 0.427 41 N N -1.688 117.087 118.700 0.125 0.000 2.647 41 N HA 0.122 4.872 4.740 0.017 0.000 0.266 41 N C -0.740 174.898 175.510 0.213 0.000 1.373 41 N CA -0.457 52.667 53.050 0.123 0.000 0.807 41 N CB 0.387 38.892 38.487 0.030 0.000 1.513 41 N HN -0.230 nan 8.380 nan 0.000 0.505 42 D N -0.070 120.412 120.400 0.136 0.000 2.265 42 D HA -0.117 4.533 4.640 0.017 0.000 0.208 42 D C 0.721 176.998 176.300 -0.039 0.000 0.977 42 D CA 1.092 55.124 54.000 0.053 0.000 0.871 42 D CB 0.034 40.852 40.800 0.029 0.000 0.925 42 D HN 0.548 nan 8.370 nan 0.000 0.485 43 K N 0.019 120.406 120.400 -0.022 0.000 2.365 43 K HA 0.019 4.349 4.320 0.017 0.000 0.199 43 K C 1.789 178.346 176.600 -0.073 0.000 1.045 43 K CA 0.428 56.686 56.287 -0.048 0.000 0.962 43 K CB 0.310 32.792 32.500 -0.029 0.000 0.759 43 K HN 0.246 nan 8.250 nan 0.000 0.469 44 L N 0.108 121.289 121.223 -0.070 0.000 2.609 44 L HA 0.089 4.439 4.340 0.017 0.000 0.230 44 L C 2.246 178.955 176.870 -0.268 0.000 1.087 44 L CA -0.009 54.771 54.840 -0.099 0.000 0.874 44 L CB -0.058 42.008 42.059 0.011 0.000 1.114 44 L HN 0.031 nan 8.230 nan 0.000 0.488 45 K N 1.255 121.392 120.400 -0.437 0.000 2.052 45 K HA -0.217 4.113 4.320 0.017 0.000 0.215 45 K C 2.005 178.285 176.600 -0.533 0.000 1.053 45 K CA 2.052 57.850 56.287 -0.815 0.000 0.934 45 K CB -0.383 31.700 32.500 -0.696 0.000 0.717 45 K HN 0.308 nan 8.250 nan 0.000 0.450 46 G N 0.464 109.045 108.800 -0.365 0.000 2.459 46 G HA2 -0.293 3.677 3.960 0.017 0.000 0.217 46 G HA3 -0.293 3.677 3.960 0.017 0.000 0.217 46 G C 1.561 176.226 174.900 -0.392 0.000 1.183 46 G CA 1.023 45.934 45.100 -0.316 0.000 0.776 46 G HN 0.233 nan 8.290 nan 0.000 0.552 47 R N -0.059 120.175 120.500 -0.444 0.000 2.080 47 R HA -0.047 4.303 4.340 0.017 0.000 0.236 47 R C 2.808 178.535 176.300 -0.956 0.000 1.137 47 R CA 1.369 57.025 56.100 -0.740 0.000 0.943 47 R CB -0.968 28.995 30.300 -0.561 0.000 0.846 47 R HN 0.271 nan 8.270 nan 0.000 0.431 48 V N 0.561 120.170 119.914 -0.509 0.000 2.407 48 V HA -0.212 3.918 4.120 0.017 0.000 0.248 48 V C 2.009 177.900 176.094 -0.337 0.000 1.055 48 V CA 1.985 64.116 62.300 -0.281 0.000 1.049 48 V CB -0.489 31.275 31.823 -0.098 0.000 0.662 48 V HN 0.393 nan 8.190 nan 0.000 0.455 49 E N -0.042 119.948 120.200 -0.349 0.000 2.077 49 E HA -0.273 4.087 4.350 0.017 0.000 0.193 49 E C 2.320 178.763 176.600 -0.261 0.000 0.989 49 E CA 1.495 57.734 56.400 -0.268 0.000 0.800 49 E CB -0.094 29.463 29.700 -0.239 0.000 0.746 49 E HN 0.773 nan 8.360 nan 0.000 0.452 50 E N 0.084 120.083 120.200 -0.336 0.000 2.107 50 E HA -0.178 4.182 4.350 0.017 0.000 0.191 50 E C 1.649 178.145 176.600 -0.173 0.000 0.982 50 E CA 0.761 56.995 56.400 -0.277 0.000 0.809 50 E CB -0.049 29.445 29.700 -0.345 0.000 0.756 50 E HN 0.143 nan 8.360 nan 0.000 0.459 51 F N 1.406 121.244 119.950 -0.187 0.000 2.146 51 F HA 0.031 4.568 4.527 0.018 0.000 0.298 51 F C 2.588 178.184 175.800 -0.341 0.000 1.096 51 F CA 0.916 58.807 58.000 -0.182 0.000 1.275 51 F CB -1.241 37.677 39.000 -0.136 0.000 1.008 51 F HN 0.134 nan 8.300 nan 0.000 0.480 52 A N 0.221 122.817 122.820 -0.372 0.000 1.877 52 A HA -0.064 4.266 4.320 0.017 0.000 0.216 52 A C 2.486 179.985 177.584 -0.142 0.000 1.186 52 A CA 1.965 53.718 52.037 -0.472 0.000 0.620 52 A CB -1.338 17.408 19.000 -0.422 0.000 0.822 52 A HN 0.292 nan 8.150 nan 0.000 0.443 53 A N -0.557 122.195 122.820 -0.113 0.000 1.940 53 A HA -0.265 4.065 4.320 0.017 0.000 0.219 53 A C 2.097 179.651 177.584 -0.050 0.000 1.176 53 A CA 1.827 53.827 52.037 -0.062 0.000 0.631 53 A CB -0.640 18.320 19.000 -0.067 0.000 0.814 53 A HN 0.688 nan 8.150 nan 0.000 0.446 54 Q N -0.603 119.169 119.800 -0.047 0.000 2.170 54 Q HA 0.001 4.351 4.340 0.017 0.000 0.203 54 Q C 1.310 177.230 176.000 -0.134 0.000 0.976 54 Q CA 1.080 56.858 55.803 -0.042 0.000 0.858 54 Q CB -0.242 28.506 28.738 0.017 0.000 0.907 54 Q HN 0.661 nan 8.270 nan 0.000 0.433 55 L N -0.493 120.610 121.223 -0.201 0.000 2.653 55 L HA 0.227 4.577 4.340 0.017 0.000 0.232 55 L C 0.840 177.527 176.870 -0.305 0.000 1.169 55 L CA 0.225 54.773 54.840 -0.488 0.000 0.951 55 L CB -0.081 41.798 42.059 -0.299 0.000 1.181 55 L HN 0.398 nan 8.230 nan 0.000 0.460 56 G N -0.086 108.666 108.800 -0.080 0.000 2.143 56 G HA2 -0.280 3.691 3.960 0.017 0.000 0.249 56 G HA3 -0.280 3.691 3.960 0.017 0.000 0.249 56 G C 0.240 175.193 174.900 0.090 0.000 0.981 56 G CA 0.425 45.554 45.100 0.047 0.000 0.665 56 G HN 0.378 nan 8.290 nan 0.000 0.528 57 S N 0.107 115.866 115.700 0.099 0.000 2.537 57 S HA 0.574 5.054 4.470 0.017 0.000 0.301 57 S C 0.403 175.043 174.600 0.067 0.000 1.092 57 S CA 0.288 58.568 58.200 0.133 0.000 1.048 57 S CB 1.382 64.764 63.200 0.303 0.000 1.053 57 S HN 0.516 nan 8.310 nan 0.000 0.501 58 D N 2.853 123.276 120.400 0.037 0.000 2.571 58 D HA 0.181 4.831 4.640 0.017 0.000 0.239 58 D C -0.245 176.039 176.300 -0.027 0.000 1.267 58 D CA -0.125 53.875 54.000 -0.000 0.000 0.823 58 D CB -0.426 40.369 40.800 -0.008 0.000 1.056 58 D HN 0.434 nan 8.370 nan 0.000 0.494 59 I N 1.023 121.572 120.570 -0.035 0.000 2.361 59 I HA 0.275 4.455 4.170 0.017 0.000 0.282 59 I C -0.781 175.324 176.117 -0.020 0.000 1.075 59 I CA -0.793 60.432 61.300 -0.125 0.000 1.205 59 I CB 1.510 39.288 38.000 -0.369 0.000 1.406 59 I HN -0.223 nan 8.210 nan 0.000 0.481 60 V N 7.638 127.561 119.914 0.015 0.000 2.419 60 V HA 0.476 4.606 4.120 0.017 0.000 0.287 60 V C -0.225 175.954 176.094 0.142 0.000 1.017 60 V CA -0.403 61.967 62.300 0.116 0.000 0.844 60 V CB 1.658 33.530 31.823 0.082 0.000 1.011 60 V HN 0.463 nan 8.190 nan 0.000 0.429 61 L N 3.551 124.813 121.223 0.064 0.000 2.386 61 L HA 0.597 4.947 4.340 0.017 0.000 0.271 61 L C -0.136 176.451 176.870 -0.473 0.000 0.993 61 L CA -0.595 54.171 54.840 -0.123 0.000 0.819 61 L CB 2.113 44.055 42.059 -0.196 0.000 1.294 61 L HN 0.492 nan 8.230 nan 0.000 0.414 62 Q N 1.942 121.318 119.800 -0.707 0.000 2.327 62 Q HA 0.329 4.679 4.340 0.017 0.000 0.254 62 Q C -1.300 174.380 176.000 -0.535 0.000 0.952 62 Q CA 0.051 55.216 55.803 -1.064 0.000 0.884 62 Q CB 1.718 29.994 28.738 -0.770 0.000 1.224 62 Q HN 0.774 nan 8.270 nan 0.000 0.422 63 C N 4.086 123.120 119.300 -0.443 0.000 2.989 63 C HA 0.319 4.790 4.460 0.017 0.000 0.397 63 C C -1.716 173.157 174.990 -0.193 0.000 1.022 63 C CA -0.740 58.111 59.018 -0.279 0.000 1.232 63 C CB 1.502 29.070 27.740 -0.286 0.000 1.638 63 C HN 0.903 nan 8.230 nan 0.000 0.534 64 D N 3.387 123.704 120.400 -0.139 0.000 2.441 64 D HA 0.285 4.935 4.640 0.017 0.000 0.231 64 D C 1.024 177.293 176.300 -0.052 0.000 1.073 64 D CA -0.265 53.679 54.000 -0.093 0.000 0.850 64 D CB 1.777 42.528 40.800 -0.082 0.000 1.062 64 D HN 0.693 nan 8.370 nan 0.000 0.524 65 V N 2.317 122.214 119.914 -0.029 0.000 3.541 65 V HA 0.142 4.272 4.120 0.017 0.000 0.272 65 V C 1.624 177.759 176.094 0.067 0.000 1.215 65 V CA 1.163 63.479 62.300 0.026 0.000 1.176 65 V CB -0.712 31.150 31.823 0.065 0.000 0.854 65 V HN 0.465 nan 8.190 nan 0.000 0.496 66 A N -0.184 122.660 122.820 0.039 0.000 2.119 66 A HA 0.122 4.452 4.320 0.017 0.000 0.216 66 A C 1.056 178.676 177.584 0.060 0.000 1.152 66 A CA 0.621 52.693 52.037 0.059 0.000 0.708 66 A CB -0.148 18.864 19.000 0.021 0.000 0.805 66 A HN 0.604 nan 8.150 nan 0.000 0.460 67 E N 0.330 120.553 120.200 0.039 0.000 2.176 67 E HA 0.227 4.587 4.350 0.017 0.000 0.267 67 E C -0.635 175.995 176.600 0.050 0.000 0.893 67 E CA -0.551 55.870 56.400 0.036 0.000 0.761 67 E CB 1.320 31.024 29.700 0.007 0.000 1.133 67 E HN 0.132 nan 8.360 nan 0.000 0.409 68 D N 2.343 122.784 120.400 0.070 0.000 2.149 68 D HA -0.164 4.486 4.640 0.017 0.000 0.198 68 D C 1.596 177.928 176.300 0.053 0.000 0.990 68 D CA 1.654 55.702 54.000 0.081 0.000 0.839 68 D CB 0.143 40.995 40.800 0.086 0.000 0.948 68 D HN 0.555 nan 8.370 nan 0.000 0.460 69 A N 0.207 123.046 122.820 0.033 0.000 1.930 69 A HA -0.153 4.177 4.320 0.017 0.000 0.217 69 A C 2.308 179.893 177.584 0.002 0.000 1.175 69 A CA 1.948 53.996 52.037 0.019 0.000 0.627 69 A CB -0.642 18.364 19.000 0.010 0.000 0.815 69 A HN 0.227 nan 8.150 nan 0.000 0.443 70 S N -0.454 115.237 115.700 -0.014 0.000 2.383 70 S HA -0.096 4.384 4.470 0.017 0.000 0.227 70 S C 1.893 176.451 174.600 -0.070 0.000 1.026 70 S CA 1.317 59.485 58.200 -0.052 0.000 0.981 70 S CB -0.512 62.649 63.200 -0.065 0.000 0.818 70 S HN 0.493 nan 8.310 nan 0.000 0.472 71 I N 1.437 121.987 120.570 -0.033 0.000 2.179 71 I HA -0.155 4.025 4.170 0.017 0.000 0.242 71 I C 2.195 178.342 176.117 0.050 0.000 1.088 71 I CA 1.395 62.679 61.300 -0.026 0.000 1.357 71 I CB -0.449 37.585 38.000 0.057 0.000 1.051 71 I HN 0.253 nan 8.210 nan 0.000 0.409 72 D N 0.485 120.935 120.400 0.084 0.000 2.097 72 D HA -0.151 4.499 4.640 0.017 0.000 0.195 72 D C 2.223 178.568 176.300 0.075 0.000 0.989 72 D CA 1.639 55.709 54.000 0.115 0.000 0.827 72 D CB -0.421 40.427 40.800 0.081 0.000 0.966 72 D HN 0.244 nan 8.370 nan 0.000 0.456 73 T N 1.234 115.796 114.554 0.014 0.000 2.788 73 T HA -0.147 4.213 4.350 0.017 0.000 0.268 73 T C 1.787 176.457 174.700 -0.050 0.000 1.044 73 T CA 0.851 62.943 62.100 -0.013 0.000 1.139 73 T CB -0.123 68.725 68.868 -0.034 0.000 0.867 73 T HN 0.106 nan 8.240 nan 0.000 0.454 74 M N 0.330 119.857 119.600 -0.121 0.000 2.132 74 M HA -0.026 4.464 4.480 0.017 0.000 0.263 74 M C 1.568 177.737 176.300 -0.218 0.000 1.065 74 M CA 1.730 56.890 55.300 -0.234 0.000 1.122 74 M CB -0.824 31.548 32.600 -0.380 0.000 1.365 74 M HN 0.228 nan 8.290 nan 0.000 0.411 75 F N 0.593 120.511 119.950 -0.054 0.000 2.259 75 F HA 0.048 4.585 4.527 0.016 0.000 0.298 75 F C 2.628 178.426 175.800 -0.004 0.000 1.088 75 F CA 1.223 59.209 58.000 -0.024 0.000 1.358 75 F CB -1.140 37.876 39.000 0.027 0.000 1.040 75 F HN 0.260 nan 8.300 nan 0.000 0.505 76 A N -0.248 122.666 122.820 0.156 0.000 1.930 76 A HA -0.130 4.200 4.320 0.017 0.000 0.217 76 A C 2.208 179.823 177.584 0.051 0.000 1.175 76 A CA 1.450 53.545 52.037 0.096 0.000 0.627 76 A CB -0.430 18.608 19.000 0.063 0.000 0.815 76 A HN 0.224 nan 8.150 nan 0.000 0.443 77 E N -0.442 119.760 120.200 0.004 0.000 2.106 77 E HA -0.148 4.212 4.350 0.017 0.000 0.192 77 E C 1.955 178.527 176.600 -0.046 0.000 0.984 77 E CA 1.033 57.414 56.400 -0.031 0.000 0.806 77 E CB -0.499 29.160 29.700 -0.068 0.000 0.750 77 E HN 0.531 nan 8.360 nan 0.000 0.458 78 L N 0.925 122.112 121.223 -0.061 0.000 2.131 78 L HA -0.022 4.328 4.340 0.017 0.000 0.210 78 L C 2.130 179.017 176.870 0.028 0.000 1.092 78 L CA 1.989 56.770 54.840 -0.099 0.000 0.759 78 L CB -0.762 41.220 42.059 -0.127 0.000 0.903 78 L HN 0.121 nan 8.230 nan 0.000 0.435 79 G N -0.846 108.018 108.800 0.107 0.000 2.479 79 G HA2 -0.265 3.705 3.960 0.017 0.000 0.220 79 G HA3 -0.265 3.705 3.960 0.017 0.000 0.220 79 G C 1.640 176.607 174.900 0.113 0.000 1.115 79 G CA 0.786 45.973 45.100 0.146 0.000 0.757 79 G HN 0.438 nan 8.290 nan 0.000 0.560 80 K N -0.193 120.245 120.400 0.065 0.000 2.148 80 K HA -0.020 4.310 4.320 0.017 0.000 0.204 80 K C 2.444 179.086 176.600 0.071 0.000 1.050 80 K CA 1.522 57.841 56.287 0.053 0.000 0.942 80 K CB -0.015 32.497 32.500 0.020 0.000 0.724 80 K HN 0.448 nan 8.250 nan 0.000 0.446 81 V N -4.417 115.541 119.914 0.074 0.000 3.455 81 V HA 0.169 4.299 4.120 0.017 0.000 0.250 81 V C 0.047 176.359 176.094 0.363 0.000 1.230 81 V CA -0.313 62.064 62.300 0.128 0.000 1.105 81 V CB 0.010 31.835 31.823 0.005 0.000 0.850 81 V HN 0.178 nan 8.190 nan 0.000 0.461 82 W N 2.492 123.812 121.300 0.034 0.000 2.319 82 W HA 0.571 5.241 4.660 0.016 0.000 0.288 82 W C -2.217 174.380 176.519 0.131 0.000 0.959 82 W CA -2.901 54.486 57.345 0.071 0.000 1.784 82 W CB 0.557 30.022 29.460 0.008 0.000 1.848 82 W HN 0.176 nan 8.180 nan 0.000 0.408 83 P HA -0.113 nan 4.420 nan 0.000 0.221 83 P C 0.306 177.742 177.300 0.228 0.000 1.150 83 P CA 1.492 64.722 63.100 0.218 0.000 0.800 83 P CB 0.739 32.523 31.700 0.139 0.000 0.787 84 K N 0.117 120.650 120.400 0.221 0.000 2.378 84 K HA 0.515 4.845 4.320 0.017 0.000 0.252 84 K C -0.206 176.526 176.600 0.219 0.000 0.931 84 K CA -0.632 55.749 56.287 0.157 0.000 0.794 84 K CB 2.148 34.669 32.500 0.036 0.000 1.181 84 K HN 0.022 nan 8.250 nan 0.000 0.425 85 F N -1.334 118.583 119.950 -0.055 0.000 2.869 85 F HA 0.497 5.034 4.527 0.017 0.000 0.325 85 F C -0.278 175.457 175.800 -0.108 0.000 1.184 85 F CA -1.071 56.829 58.000 -0.166 0.000 0.951 85 F CB 0.919 39.851 39.000 -0.113 0.000 1.421 85 F HN 0.275 nan 8.300 nan 0.000 0.501 86 D N 0.116 120.440 120.400 -0.126 0.000 2.462 86 D HA 0.461 5.111 4.640 0.017 0.000 0.221 86 D C 0.522 176.746 176.300 -0.127 0.000 1.173 86 D CA 0.804 54.702 54.000 -0.171 0.000 0.831 86 D CB 0.950 41.687 40.800 -0.105 0.000 1.001 86 D HN 1.080 nan 8.370 nan 0.000 0.499 87 G N 1.284 110.025 108.800 -0.099 0.000 2.354 87 G HA2 0.201 4.171 3.960 0.017 0.000 0.582 87 G HA3 0.201 4.171 3.960 0.017 0.000 0.582 87 G C -1.410 173.742 174.900 0.420 0.000 1.316 87 G CA -0.876 44.235 45.100 0.019 0.000 0.995 87 G HN 0.112 nan 8.290 nan 0.000 0.573 88 F N -2.113 118.015 119.950 0.297 0.000 2.662 88 F HA 0.846 5.384 4.527 0.018 0.000 0.312 88 F C -0.800 175.159 175.800 0.265 0.000 1.113 88 F CA -1.683 56.521 58.000 0.340 0.000 0.951 88 F CB 1.499 40.767 39.000 0.446 0.000 1.344 88 F HN 0.569 nan 8.300 nan 0.000 0.462 89 V N 2.098 122.311 119.914 0.498 0.000 2.384 89 V HA 0.275 4.405 4.120 0.017 0.000 0.287 89 V C -0.733 175.638 176.094 0.462 0.000 1.020 89 V CA -0.472 62.038 62.300 0.350 0.000 0.850 89 V CB 1.049 32.989 31.823 0.194 0.000 0.987 89 V HN 0.943 nan 8.190 nan 0.000 0.436 90 H N 4.066 123.329 119.070 0.323 0.000 2.641 90 H HA 0.386 4.952 4.556 0.016 0.000 0.295 90 H C -0.464 174.903 175.328 0.066 0.000 1.070 90 H CA -0.042 56.153 56.048 0.244 0.000 1.257 90 H CB 1.451 31.361 29.762 0.247 0.000 1.393 90 H HN 0.598 nan 8.280 nan 0.000 0.464 91 S N 7.205 122.812 115.700 -0.155 0.000 2.139 91 S HA 0.384 4.864 4.470 0.017 0.000 0.183 91 S C -0.722 173.768 174.600 -0.183 0.000 1.473 91 S CA -0.546 57.581 58.200 -0.121 0.000 1.263 91 S CB -0.725 62.472 63.200 -0.004 0.000 1.170 91 S HN 0.603 nan 8.310 nan 0.000 0.430 92 I N 1.518 121.875 120.570 -0.355 0.000 2.569 92 I HA 0.702 4.882 4.170 0.017 0.000 0.290 92 I C 0.168 176.219 176.117 -0.110 0.000 1.088 92 I CA -0.739 60.414 61.300 -0.246 0.000 1.047 92 I CB 2.407 40.200 38.000 -0.344 0.000 1.237 92 I HN 0.486 nan 8.210 nan 0.000 0.421 93 G N 4.784 113.586 108.800 0.003 0.000 2.742 93 G HA2 0.725 4.696 3.960 0.017 0.000 0.296 93 G HA3 0.725 4.696 3.960 0.017 0.000 0.296 93 G C -2.144 172.851 174.900 0.158 0.000 1.436 93 G CA -0.407 44.731 45.100 0.062 0.000 0.928 93 G HN 0.368 nan 8.290 nan 0.000 0.520 94 F N 0.741 120.670 119.950 -0.036 0.000 2.688 94 F HA 0.785 5.322 4.527 0.017 0.000 0.308 94 F C -1.058 174.715 175.800 -0.047 0.000 1.117 94 F CA -0.336 57.643 58.000 -0.036 0.000 0.976 94 F CB 1.987 40.978 39.000 -0.016 0.000 1.291 94 F HN 1.110 nan 8.300 nan 0.000 0.439 95 A N 4.577 126.756 122.820 -1.068 0.000 2.547 95 A HA 0.800 5.130 4.320 0.017 0.000 0.297 95 A C -3.112 173.789 177.584 -1.138 0.000 1.056 95 A CA -1.715 49.828 52.037 -0.823 0.000 0.688 95 A CB 1.471 20.217 19.000 -0.423 0.000 1.282 95 A HN 0.402 nan 8.150 nan 0.000 0.400 96 P HA 0.143 nan 4.420 nan 0.000 0.265 96 P C 1.336 178.496 177.300 -0.233 0.000 1.187 96 P CA 0.794 63.707 63.100 -0.311 0.000 0.766 96 P CB 0.682 32.356 31.700 -0.043 0.000 0.820 97 G N 3.112 111.840 108.800 -0.122 0.000 2.469 97 G HA2 -0.304 3.666 3.960 0.017 0.000 0.220 97 G HA3 -0.304 3.666 3.960 0.017 0.000 0.220 97 G C 1.081 175.950 174.900 -0.051 0.000 1.136 97 G CA 0.999 46.053 45.100 -0.076 0.000 0.759 97 G HN 0.628 nan 8.290 nan 0.000 0.562 98 D N 0.203 120.584 120.400 -0.032 0.000 2.265 98 D HA -0.126 4.525 4.640 0.017 0.000 0.208 98 D C 1.998 178.286 176.300 -0.020 0.000 0.977 98 D CA 0.873 54.863 54.000 -0.017 0.000 0.871 98 D CB -0.403 40.394 40.800 -0.005 0.000 0.925 98 D HN 0.280 nan 8.370 nan 0.000 0.485 99 Q N -0.034 119.741 119.800 -0.042 0.000 2.230 99 Q HA 0.093 4.444 4.340 0.017 0.000 0.202 99 Q C 1.817 177.813 176.000 -0.007 0.000 0.963 99 Q CA 0.459 56.247 55.803 -0.025 0.000 0.866 99 Q CB 0.060 28.765 28.738 -0.054 0.000 0.931 99 Q HN 0.471 nan 8.270 nan 0.000 0.452 100 L N 1.122 122.328 121.223 -0.028 0.000 2.851 100 L HA 0.238 4.588 4.340 0.017 0.000 0.237 100 L C -0.322 176.567 176.870 0.032 0.000 1.257 100 L CA -0.276 54.562 54.840 -0.004 0.000 1.061 100 L CB -0.015 42.018 42.059 -0.043 0.000 1.372 100 L HN -0.053 nan 8.230 nan 0.000 0.493 101 D N 0.045 120.467 120.400 0.036 0.000 2.970 101 D HA 0.567 5.218 4.640 0.017 0.000 0.230 101 D C 0.140 176.468 176.300 0.046 0.000 1.276 101 D CA 0.436 54.462 54.000 0.043 0.000 0.910 101 D CB 1.758 42.575 40.800 0.029 0.000 1.590 101 D HN 0.179 nan 8.370 nan 0.000 0.551 102 G N 2.949 111.783 108.800 0.057 0.000 2.698 102 G HA2 -0.087 3.884 3.960 0.017 0.000 0.225 102 G HA3 -0.087 3.884 3.960 0.017 0.000 0.225 102 G C -0.444 174.502 174.900 0.076 0.000 1.345 102 G CA -0.408 44.725 45.100 0.055 0.000 0.871 102 G HN 0.777 nan 8.290 nan 0.000 0.540 103 D N -0.213 120.226 120.400 0.065 0.000 2.586 103 D HA -0.005 4.645 4.640 0.017 0.000 0.234 103 D C 1.352 177.710 176.300 0.098 0.000 1.132 103 D CA 0.641 54.691 54.000 0.083 0.000 0.860 103 D CB 0.344 41.175 40.800 0.051 0.000 1.159 103 D HN 0.583 nan 8.370 nan 0.000 0.490 104 Y N 4.566 124.892 120.300 0.042 0.000 2.128 104 Y HA -0.252 4.312 4.550 0.023 0.000 0.284 104 Y C 1.864 177.791 175.900 0.045 0.000 1.154 104 Y CA 1.660 59.788 58.100 0.048 0.000 1.149 104 Y CB -0.404 38.093 38.460 0.062 0.000 0.976 104 Y HN 0.322 nan 8.280 nan 0.000 0.505 105 V N 1.278 121.054 119.914 -0.230 0.000 2.407 105 V HA -0.308 3.822 4.120 0.017 0.000 0.248 105 V C 2.038 178.004 176.094 -0.214 0.000 1.055 105 V CA 2.118 64.232 62.300 -0.311 0.000 1.049 105 V CB -0.760 31.012 31.823 -0.085 0.000 0.662 105 V HN 0.468 nan 8.190 nan 0.000 0.455 106 N N 0.571 119.204 118.700 -0.112 0.000 2.270 106 N HA -0.037 4.713 4.740 0.017 0.000 0.181 106 N C 1.806 177.265 175.510 -0.085 0.000 1.016 106 N CA 1.530 54.533 53.050 -0.077 0.000 0.870 106 N CB -0.331 38.137 38.487 -0.032 0.000 0.979 106 N HN 0.503 nan 8.380 nan 0.000 0.431 107 A N 0.599 123.363 122.820 -0.093 0.000 1.975 107 A HA 0.067 4.398 4.320 0.017 0.000 0.215 107 A C 1.160 178.694 177.584 -0.083 0.000 1.170 107 A CA 0.096 52.096 52.037 -0.062 0.000 0.656 107 A CB -0.300 18.694 19.000 -0.011 0.000 0.821 107 A HN 0.095 nan 8.150 nan 0.000 0.449 108 V N 1.775 121.577 119.914 -0.186 0.000 2.740 108 V HA 0.426 4.556 4.120 0.017 0.000 0.303 108 V C 0.527 176.577 176.094 -0.072 0.000 1.054 108 V CA 0.864 63.087 62.300 -0.128 0.000 1.106 108 V CB 1.137 32.784 31.823 -0.293 0.000 0.957 108 V HN 0.692 nan 8.190 nan 0.000 0.486 109 T N 3.161 117.718 114.554 0.005 0.000 2.901 109 T HA 0.423 4.783 4.350 0.017 0.000 0.293 109 T C 0.787 175.513 174.700 0.043 0.000 1.084 109 T CA -0.545 61.558 62.100 0.005 0.000 1.008 109 T CB 1.562 70.437 68.868 0.012 0.000 1.170 109 T HN 0.607 nan 8.240 nan 0.000 0.509 110 R N 0.075 120.576 120.500 0.002 0.000 2.073 110 R HA -0.098 4.252 4.340 0.017 0.000 0.234 110 R C 1.919 178.272 176.300 0.089 0.000 1.134 110 R CA 1.543 57.641 56.100 -0.003 0.000 0.952 110 R CB -0.154 30.119 30.300 -0.045 0.000 0.850 110 R HN 0.700 nan 8.270 nan 0.000 0.433 111 E N -0.612 119.633 120.200 0.076 0.000 2.106 111 E HA -0.090 4.270 4.350 0.017 0.000 0.192 111 E C 1.885 178.565 176.600 0.133 0.000 0.984 111 E CA 1.221 57.680 56.400 0.097 0.000 0.806 111 E CB -0.347 29.393 29.700 0.068 0.000 0.750 111 E HN 0.564 nan 8.360 nan 0.000 0.458 112 G N 0.791 109.664 108.800 0.121 0.000 2.446 112 G HA2 -0.294 3.676 3.960 0.017 0.000 0.217 112 G HA3 -0.294 3.676 3.960 0.017 0.000 0.217 112 G C 1.520 176.527 174.900 0.179 0.000 1.168 112 G CA 0.787 45.954 45.100 0.112 0.000 0.771 112 G HN 0.285 nan 8.290 nan 0.000 0.551 113 F N 1.545 121.543 119.950 0.079 0.000 2.102 113 F HA -0.003 4.533 4.527 0.016 0.000 0.298 113 F C 2.596 178.507 175.800 0.185 0.000 1.105 113 F CA 2.180 60.273 58.000 0.155 0.000 1.239 113 F CB -0.200 38.852 39.000 0.086 0.000 0.991 113 F HN 0.109 nan 8.300 nan 0.000 0.474 114 K N 0.603 121.260 120.400 0.428 0.000 2.032 114 K HA -0.211 4.120 4.320 0.017 0.000 0.209 114 K C 2.159 178.869 176.600 0.183 0.000 1.048 114 K CA 2.324 58.778 56.287 0.279 0.000 0.927 114 K CB -0.466 32.152 32.500 0.198 0.000 0.712 114 K HN 0.416 nan 8.250 nan 0.000 0.441 115 I N 0.795 121.465 120.570 0.168 0.000 2.252 115 I HA -0.231 3.949 4.170 0.017 0.000 0.245 115 I C 2.538 178.746 176.117 0.152 0.000 1.102 115 I CA 1.070 62.472 61.300 0.169 0.000 1.385 115 I CB -0.377 37.741 38.000 0.197 0.000 1.064 115 I HN 0.237 nan 8.210 nan 0.000 0.414 116 A N 0.453 123.319 122.820 0.076 0.000 1.883 116 A HA -0.279 4.051 4.320 0.017 0.000 0.217 116 A C 2.076 179.620 177.584 -0.066 0.000 1.186 116 A CA 2.050 54.066 52.037 -0.036 0.000 0.624 116 A CB -1.053 17.866 19.000 -0.134 0.000 0.822 116 A HN 0.443 nan 8.150 nan 0.000 0.444 117 H N -1.185 117.806 119.070 -0.132 0.000 2.428 117 H HA -0.022 4.543 4.556 0.015 0.000 0.296 117 H C 1.901 177.260 175.328 0.052 0.000 1.062 117 H CA 1.437 57.426 56.048 -0.099 0.000 1.350 117 H CB -0.152 29.471 29.762 -0.232 0.000 1.403 117 H HN 0.654 nan 8.280 nan 0.000 0.533 118 D N 0.026 120.546 120.400 0.201 0.000 2.084 118 D HA -0.122 4.529 4.640 0.017 0.000 0.196 118 D C 1.846 178.292 176.300 0.243 0.000 0.985 118 D CA 1.101 55.235 54.000 0.223 0.000 0.826 118 D CB 0.031 40.931 40.800 0.167 0.000 0.978 118 D HN 0.135 nan 8.370 nan 0.000 0.456 119 I N 0.232 120.922 120.570 0.201 0.000 2.333 119 I HA -0.082 4.098 4.170 0.017 0.000 0.246 119 I C 2.156 178.393 176.117 0.201 0.000 1.106 119 I CA 0.848 62.268 61.300 0.199 0.000 1.411 119 I CB -1.118 37.011 38.000 0.215 0.000 1.082 119 I HN 0.012 nan 8.210 nan 0.000 0.420 120 S N -0.346 115.443 115.700 0.148 0.000 2.501 120 S HA -0.008 4.472 4.470 0.017 0.000 0.220 120 S C 1.967 176.664 174.600 0.163 0.000 0.997 120 S CA 0.948 59.229 58.200 0.134 0.000 0.919 120 S CB 0.323 63.536 63.200 0.022 0.000 0.778 120 S HN 0.457 nan 8.310 nan 0.000 0.523 121 S N -0.333 115.457 115.700 0.151 0.000 3.148 121 S HA 0.152 4.632 4.470 0.017 0.000 0.246 121 S C 1.479 176.189 174.600 0.184 0.000 1.041 121 S CA -0.305 57.985 58.200 0.150 0.000 0.813 121 S CB -0.752 62.519 63.200 0.117 0.000 0.813 121 S HN 0.390 nan 8.310 nan 0.000 0.546 122 Y N 3.393 123.770 120.300 0.128 0.000 2.207 122 Y HA -0.133 4.427 4.550 0.016 0.000 0.287 122 Y C 2.575 178.554 175.900 0.131 0.000 1.156 122 Y CA 2.295 60.464 58.100 0.116 0.000 1.182 122 Y CB -0.653 37.866 38.460 0.098 0.000 0.979 122 Y HN 0.494 nan 8.280 nan 0.000 0.521 123 S N -0.403 115.353 115.700 0.092 0.000 2.400 123 S HA -0.269 4.211 4.470 0.017 0.000 0.232 123 S C 1.980 176.594 174.600 0.023 0.000 1.025 123 S CA 1.202 59.447 58.200 0.075 0.000 0.993 123 S CB -1.391 61.976 63.200 0.278 0.000 0.808 123 S HN 0.489 nan 8.310 nan 0.000 0.478 124 F N 2.166 121.927 119.950 -0.315 0.000 2.102 124 F HA 0.021 4.557 4.527 0.015 0.000 0.298 124 F C 2.454 178.154 175.800 -0.167 0.000 1.105 124 F CA 1.147 58.877 58.000 -0.451 0.000 1.239 124 F CB -0.943 37.702 39.000 -0.592 0.000 0.991 124 F HN 0.190 nan 8.300 nan 0.000 0.474 125 V N 0.250 119.993 119.914 -0.285 0.000 2.719 125 V HA -0.055 4.075 4.120 0.017 0.000 0.252 125 V C 2.398 178.278 176.094 -0.355 0.000 1.065 125 V CA 1.468 63.553 62.300 -0.358 0.000 1.086 125 V CB -0.772 30.891 31.823 -0.265 0.000 0.700 125 V HN 0.411 nan 8.190 nan 0.000 0.467 126 A N -0.330 122.166 122.820 -0.541 0.000 1.933 126 A HA -0.216 4.114 4.320 0.017 0.000 0.218 126 A C 2.172 179.707 177.584 -0.081 0.000 1.175 126 A CA 2.284 54.120 52.037 -0.335 0.000 0.628 126 A CB -0.449 18.389 19.000 -0.270 0.000 0.814 126 A HN 0.561 nan 8.150 nan 0.000 0.444 127 M N -0.748 118.826 119.600 -0.042 0.000 2.200 127 M HA -0.073 4.417 4.480 0.017 0.000 0.265 127 M C 2.529 178.863 176.300 0.057 0.000 1.066 127 M CA 1.194 56.519 55.300 0.042 0.000 1.127 127 M CB -0.376 32.122 32.600 -0.170 0.000 1.379 127 M HN 0.472 nan 8.290 nan 0.000 0.420 128 A N 0.964 123.827 122.820 0.072 0.000 1.902 128 A HA -0.182 4.148 4.320 0.017 0.000 0.217 128 A C 2.095 179.646 177.584 -0.055 0.000 1.181 128 A CA 1.755 53.818 52.037 0.043 0.000 0.623 128 A CB -0.527 18.402 19.000 -0.118 0.000 0.818 128 A HN 0.419 nan 8.150 nan 0.000 0.443 129 K N -0.271 120.091 120.400 -0.064 0.000 2.103 129 K HA -0.090 4.240 4.320 0.017 0.000 0.207 129 K C 2.084 178.650 176.600 -0.056 0.000 1.048 129 K CA 1.243 57.502 56.287 -0.048 0.000 0.930 129 K CB -0.308 32.185 32.500 -0.012 0.000 0.716 129 K HN 0.449 nan 8.250 nan 0.000 0.444 130 A N 0.658 123.446 122.820 -0.053 0.000 2.119 130 A HA -0.090 4.240 4.320 0.017 0.000 0.216 130 A C 2.042 179.433 177.584 -0.321 0.000 1.152 130 A CA 1.213 53.212 52.037 -0.064 0.000 0.708 130 A CB -0.476 18.610 19.000 0.143 0.000 0.805 130 A HN 0.617 nan 8.150 nan 0.000 0.460 131 C N -3.305 115.707 119.300 -0.480 0.000 3.525 131 C HA 0.492 4.962 4.460 0.017 0.000 0.289 131 C C 1.919 176.748 174.990 -0.269 0.000 1.496 131 C CA -0.126 58.550 59.018 -0.571 0.000 1.804 131 C CB -1.076 26.072 27.740 -0.987 0.000 2.708 131 C HN 0.587 nan 8.230 nan 0.000 0.642 132 R N 2.778 123.169 120.500 -0.181 0.000 2.103 132 R HA -0.157 4.193 4.340 0.017 0.000 0.242 132 R C 2.045 178.267 176.300 -0.130 0.000 1.142 132 R CA 2.433 58.449 56.100 -0.140 0.000 0.960 132 R CB -0.133 30.107 30.300 -0.100 0.000 0.858 132 R HN 0.734 nan 8.270 nan 0.000 0.439 133 S N -0.952 114.687 115.700 -0.101 0.000 2.593 133 S HA 0.039 4.520 4.470 0.017 0.000 0.217 133 S C 1.494 176.054 174.600 -0.067 0.000 0.966 133 S CA 0.172 58.327 58.200 -0.074 0.000 0.914 133 S CB 0.210 63.384 63.200 -0.043 0.000 0.776 133 S HN 0.307 nan 8.310 nan 0.000 0.523 134 M N 0.826 120.375 119.600 -0.085 0.000 2.441 134 M HA 0.351 4.841 4.480 0.017 0.000 0.244 134 M C -0.186 175.993 176.300 -0.202 0.000 1.122 134 M CA 0.199 55.476 55.300 -0.039 0.000 1.041 134 M CB 0.005 32.691 32.600 0.144 0.000 1.438 134 M HN 0.211 nan 8.290 nan 0.000 0.484 135 L N 1.726 122.771 121.223 -0.298 0.000 2.331 135 L HA 0.193 4.543 4.340 0.017 0.000 0.278 135 L C 0.242 176.971 176.870 -0.235 0.000 1.106 135 L CA -0.463 54.147 54.840 -0.384 0.000 0.824 135 L CB 0.176 42.028 42.059 -0.346 0.000 1.142 135 L HN 0.175 nan 8.230 nan 0.000 0.443 136 N N 3.490 122.055 118.700 -0.225 0.000 2.467 136 N HA 0.264 5.014 4.740 0.017 0.000 0.262 136 N C -2.342 173.087 175.510 -0.135 0.000 1.234 136 N CA -1.336 51.627 53.050 -0.146 0.000 0.952 136 N CB 0.462 38.871 38.487 -0.129 0.000 1.158 136 N HN 0.274 nan 8.380 nan 0.000 0.463 137 P HA 0.076 nan 4.420 nan 0.000 0.265 137 P C 0.677 177.921 177.300 -0.093 0.000 1.193 137 P CA 0.544 63.590 63.100 -0.090 0.000 0.765 137 P CB 0.292 31.951 31.700 -0.069 0.000 0.823 138 G N 1.205 109.949 108.800 -0.093 0.000 2.175 138 G HA2 -0.220 3.750 3.960 0.017 0.000 0.244 138 G HA3 -0.220 3.750 3.960 0.017 0.000 0.244 138 G C 0.381 175.217 174.900 -0.108 0.000 0.982 138 G CA -0.035 45.010 45.100 -0.091 0.000 0.641 138 G HN 0.582 nan 8.290 nan 0.000 0.527 139 S N -0.000 115.620 115.700 -0.132 0.000 2.600 139 S HA 0.716 5.196 4.470 0.017 0.000 0.265 139 S C 0.462 174.975 174.600 -0.146 0.000 1.325 139 S CA 0.482 58.589 58.200 -0.154 0.000 1.002 139 S CB 1.651 64.722 63.200 -0.215 0.000 0.921 139 S HN 1.741 nan 8.310 nan 0.000 0.554 140 A N 1.912 124.645 122.820 -0.145 0.000 2.427 140 A HA 0.682 5.013 4.320 0.017 0.000 0.298 140 A C -1.019 176.460 177.584 -0.175 0.000 1.036 140 A CA -0.730 51.224 52.037 -0.139 0.000 0.701 140 A CB 0.743 19.677 19.000 -0.110 0.000 1.250 140 A HN 0.702 nan 8.150 nan 0.000 0.412 141 L N 2.021 123.120 121.223 -0.206 0.000 2.334 141 L HA 0.777 5.127 4.340 0.017 0.000 0.275 141 L C -0.710 176.145 176.870 -0.025 0.000 1.036 141 L CA -0.940 53.731 54.840 -0.281 0.000 0.807 141 L CB 1.604 43.390 42.059 -0.454 0.000 1.231 141 L HN 0.680 nan 8.230 nan 0.000 0.438 142 L N 1.333 122.579 121.223 0.038 0.000 2.422 142 L HA 0.728 5.078 4.340 0.017 0.000 0.264 142 L C -0.500 176.345 176.870 -0.042 0.000 0.984 142 L CA 0.228 55.097 54.840 0.048 0.000 0.819 142 L CB 2.412 44.492 42.059 0.034 0.000 1.330 142 L HN 0.638 nan 8.230 nan 0.000 0.410 143 T N 3.576 117.996 114.554 -0.222 0.000 2.887 143 T HA 0.677 5.037 4.350 0.017 0.000 0.292 143 T C -1.735 172.895 174.700 -0.117 0.000 1.087 143 T CA -0.622 61.288 62.100 -0.318 0.000 1.009 143 T CB 0.954 69.287 68.868 -0.891 0.000 1.203 143 T HN 0.449 nan 8.240 nan 0.000 0.518 144 L N 2.848 124.042 121.223 -0.049 0.000 2.313 144 L HA 0.638 4.988 4.340 0.017 0.000 0.283 144 L C 0.282 177.167 176.870 0.024 0.000 1.013 144 L CA -0.346 54.493 54.840 -0.002 0.000 0.816 144 L CB 1.299 43.368 42.059 0.018 0.000 1.236 144 L HN 0.729 nan 8.230 nan 0.000 0.419 145 S N 2.790 118.514 115.700 0.041 0.000 2.806 145 S HA 0.778 5.258 4.470 0.017 0.000 0.315 145 S C -1.644 173.056 174.600 0.168 0.000 1.127 145 S CA -0.273 57.979 58.200 0.087 0.000 0.918 145 S CB 1.921 65.143 63.200 0.036 0.000 1.240 145 S HN 0.438 nan 8.310 nan 0.000 0.552 146 Y N 0.335 120.643 120.300 0.014 0.000 2.609 146 Y HA 0.432 4.999 4.550 0.029 0.000 0.336 146 Y C 0.153 176.040 175.900 -0.022 0.000 1.129 146 Y CA -0.872 57.209 58.100 -0.032 0.000 1.040 146 Y CB 1.011 39.407 38.460 -0.106 0.000 1.310 146 Y HN 0.532 nan 8.280 nan 0.000 0.460 147 L N 3.377 124.070 121.223 -0.884 0.000 2.261 147 L HA 0.046 4.396 4.340 0.017 0.000 0.216 147 L C 1.931 178.552 176.870 -0.415 0.000 1.114 147 L CA 2.628 57.132 54.840 -0.560 0.000 0.777 147 L CB -0.900 40.826 42.059 -0.555 0.000 0.910 147 L HN 1.011 nan 8.230 nan 0.000 0.440 148 G N -1.193 107.286 108.800 -0.535 0.000 2.479 148 G HA2 -0.261 3.709 3.960 0.017 0.000 0.220 148 G HA3 -0.261 3.709 3.960 0.017 0.000 0.220 148 G C 1.595 176.566 174.900 0.118 0.000 1.115 148 G CA 0.712 45.780 45.100 -0.054 0.000 0.757 148 G HN 0.626 nan 8.290 nan 0.000 0.560 149 A N 0.619 123.496 122.820 0.094 0.000 1.969 149 A HA 0.032 4.362 4.320 0.017 0.000 0.218 149 A C 2.148 179.764 177.584 0.054 0.000 1.169 149 A CA 1.753 53.844 52.037 0.089 0.000 0.635 149 A CB -0.177 18.870 19.000 0.078 0.000 0.810 149 A HN 0.468 nan 8.150 nan 0.000 0.445 150 E N -1.240 118.976 120.200 0.027 0.000 2.307 150 E HA 0.073 4.434 4.350 0.017 0.000 0.195 150 E C 0.158 176.768 176.600 0.016 0.000 0.975 150 E CA 0.131 56.548 56.400 0.029 0.000 0.878 150 E CB 0.291 30.014 29.700 0.039 0.000 0.845 150 E HN 0.346 nan 8.360 nan 0.000 0.488 151 R N 0.261 120.763 120.500 0.003 0.000 2.744 151 R HA 0.558 4.908 4.340 0.017 0.000 0.279 151 R C -0.977 175.334 176.300 0.018 0.000 0.977 151 R CA -0.769 55.335 56.100 0.006 0.000 0.906 151 R CB 1.764 32.065 30.300 0.001 0.000 1.197 151 R HN -0.063 nan 8.270 nan 0.000 0.463 152 A N 3.428 126.260 122.820 0.020 0.000 2.396 152 A HA 0.426 4.756 4.320 0.017 0.000 0.279 152 A C 0.070 177.683 177.584 0.048 0.000 1.165 152 A CA -0.108 51.943 52.037 0.023 0.000 0.824 152 A CB -0.173 18.833 19.000 0.011 0.000 1.100 152 A HN 0.588 nan 8.150 nan 0.000 0.516 153 I N 4.184 124.803 120.570 0.081 0.000 2.406 153 I HA 0.294 4.475 4.170 0.017 0.000 0.290 153 I C -2.220 173.977 176.117 0.132 0.000 0.999 153 I CA -2.277 59.085 61.300 0.102 0.000 1.124 153 I CB 2.163 40.229 38.000 0.111 0.000 1.289 153 I HN 0.429 nan 8.210 nan 0.000 0.441 154 P HA 0.047 nan 4.420 nan 0.000 0.261 154 P C 0.050 177.435 177.300 0.141 0.000 1.173 154 P CA 0.473 63.637 63.100 0.106 0.000 0.760 154 P CB 0.238 31.980 31.700 0.070 0.000 0.783 155 N N 0.246 119.034 118.700 0.146 0.000 2.927 155 N HA -0.302 4.448 4.740 0.017 0.000 0.215 155 N C 0.951 176.575 175.510 0.190 0.000 0.868 155 N CA 1.449 54.588 53.050 0.149 0.000 1.075 155 N CB -1.761 36.801 38.487 0.126 0.000 0.989 155 N HN 0.467 nan 8.380 nan 0.000 0.609 156 Y N 2.462 122.808 120.300 0.078 0.000 2.274 156 Y HA -0.189 4.370 4.550 0.015 0.000 0.290 156 Y C 1.561 177.495 175.900 0.057 0.000 1.145 156 Y CA 2.190 60.333 58.100 0.071 0.000 1.203 156 Y CB -0.067 38.465 38.460 0.121 0.000 0.984 156 Y HN 0.161 nan 8.280 nan 0.000 0.533 157 N N -0.866 117.899 118.700 0.108 0.000 1.150 157 N HA -0.361 4.389 4.740 0.017 0.000 0.130 157 N C 1.275 176.770 175.510 -0.026 0.000 0.650 157 N CA 1.962 55.068 53.050 0.092 0.000 0.910 157 N CB -1.509 37.129 38.487 0.252 0.000 1.255 157 N HN 0.254 nan 8.380 nan 0.000 0.537 158 V N 1.154 121.151 119.914 0.139 0.000 2.720 158 V HA -0.160 3.970 4.120 0.017 0.000 0.256 158 V C 2.317 178.305 176.094 -0.176 0.000 1.082 158 V CA 1.764 64.126 62.300 0.104 0.000 1.101 158 V CB -0.375 31.578 31.823 0.217 0.000 0.693 158 V HN 0.353 nan 8.190 nan 0.000 0.479 159 M N -0.094 119.279 119.600 -0.378 0.000 2.213 159 M HA -0.089 4.401 4.480 0.017 0.000 0.263 159 M C 2.207 178.259 176.300 -0.412 0.000 1.062 159 M CA 1.788 56.738 55.300 -0.584 0.000 1.105 159 M CB -1.800 30.140 32.600 -1.099 0.000 1.385 159 M HN 0.472 nan 8.290 nan 0.000 0.417 160 G N 0.044 108.710 108.800 -0.223 0.000 2.421 160 G HA2 -0.156 3.815 3.960 0.017 0.000 0.216 160 G HA3 -0.156 3.815 3.960 0.017 0.000 0.216 160 G C 1.470 176.378 174.900 0.015 0.000 1.171 160 G CA 0.488 45.673 45.100 0.141 0.000 0.775 160 G HN 0.341 nan 8.290 nan 0.000 0.543 161 L N 1.371 122.559 121.223 -0.058 0.000 2.042 161 L HA 0.036 4.387 4.340 0.017 0.000 0.210 161 L C 3.264 180.027 176.870 -0.180 0.000 1.076 161 L CA 1.819 56.653 54.840 -0.010 0.000 0.749 161 L CB -0.703 41.442 42.059 0.144 0.000 0.893 161 L HN 0.273 nan 8.230 nan 0.000 0.432 162 A N -1.138 121.375 122.820 -0.511 0.000 1.969 162 A HA -0.140 4.190 4.320 0.017 0.000 0.218 162 A C 2.274 179.723 177.584 -0.225 0.000 1.169 162 A CA 1.216 52.831 52.037 -0.703 0.000 0.635 162 A CB -0.287 18.300 19.000 -0.688 0.000 0.810 162 A HN 0.212 nan 8.150 nan 0.000 0.445 163 K N 0.035 120.387 120.400 -0.080 0.000 2.155 163 K HA 0.058 4.388 4.320 0.017 0.000 0.203 163 K C 2.206 178.835 176.600 0.049 0.000 1.052 163 K CA 1.170 57.481 56.287 0.040 0.000 0.948 163 K CB -0.775 31.820 32.500 0.157 0.000 0.728 163 K HN 0.435 nan 8.250 nan 0.000 0.448 164 A N 1.076 123.924 122.820 0.047 0.000 1.908 164 A HA -0.187 4.143 4.320 0.017 0.000 0.218 164 A C 2.449 180.085 177.584 0.087 0.000 1.181 164 A CA 2.309 54.389 52.037 0.071 0.000 0.627 164 A CB -0.711 18.337 19.000 0.080 0.000 0.818 164 A HN 0.328 nan 8.150 nan 0.000 0.445 165 S N -0.835 114.914 115.700 0.081 0.000 2.368 165 S HA -0.141 4.339 4.470 0.017 0.000 0.225 165 S C 1.938 176.606 174.600 0.113 0.000 1.030 165 S CA 1.504 59.774 58.200 0.117 0.000 0.999 165 S CB -0.454 62.846 63.200 0.167 0.000 0.844 165 S HN 0.500 nan 8.310 nan 0.000 0.459 166 L N 1.829 123.102 121.223 0.082 0.000 2.046 166 L HA 0.010 4.360 4.340 0.017 0.000 0.208 166 L C 2.234 179.171 176.870 0.111 0.000 1.077 166 L CA 2.046 56.944 54.840 0.096 0.000 0.747 166 L CB -0.776 41.314 42.059 0.053 0.000 0.896 166 L HN 0.347 nan 8.230 nan 0.000 0.432 167 E N -0.545 119.709 120.200 0.091 0.000 2.106 167 E HA -0.181 4.179 4.350 0.017 0.000 0.192 167 E C 2.143 178.818 176.600 0.126 0.000 0.984 167 E CA 0.979 57.432 56.400 0.088 0.000 0.806 167 E CB -0.250 29.488 29.700 0.064 0.000 0.750 167 E HN 0.667 nan 8.360 nan 0.000 0.458 168 A N 1.662 124.574 122.820 0.153 0.000 1.930 168 A HA -0.199 4.131 4.320 0.017 0.000 0.217 168 A C 1.979 179.737 177.584 0.291 0.000 1.175 168 A CA 1.321 53.493 52.037 0.225 0.000 0.627 168 A CB -0.471 18.666 19.000 0.228 0.000 0.815 168 A HN 0.125 nan 8.150 nan 0.000 0.443 169 N N 0.440 119.275 118.700 0.226 0.000 2.104 169 N HA -0.141 4.609 4.740 0.017 0.000 0.190 169 N C 1.585 177.237 175.510 0.235 0.000 1.024 169 N CA 1.715 54.900 53.050 0.225 0.000 0.853 169 N CB -0.465 38.152 38.487 0.217 0.000 1.008 169 N HN 0.183 nan 8.380 nan 0.000 0.424 170 V N 1.111 121.169 119.914 0.241 0.000 2.332 170 V HA -0.205 3.925 4.120 0.017 0.000 0.248 170 V C 2.426 178.593 176.094 0.122 0.000 1.055 170 V CA 1.645 64.077 62.300 0.219 0.000 1.038 170 V CB -0.351 31.575 31.823 0.171 0.000 0.651 170 V HN 0.345 nan 8.190 nan 0.000 0.450 171 R N -1.468 119.097 120.500 0.108 0.000 2.066 171 R HA -0.134 4.216 4.340 0.017 0.000 0.232 171 R C 2.328 178.603 176.300 -0.041 0.000 1.131 171 R CA 1.831 57.935 56.100 0.006 0.000 0.955 171 R CB -0.473 29.803 30.300 -0.039 0.000 0.851 171 R HN 0.496 nan 8.270 nan 0.000 0.432 172 Y N 0.579 120.892 120.300 0.023 0.000 2.242 172 Y HA -0.147 4.412 4.550 0.015 0.000 0.291 172 Y C 2.406 178.296 175.900 -0.016 0.000 1.137 172 Y CA 1.401 59.507 58.100 0.010 0.000 1.181 172 Y CB -0.101 38.373 38.460 0.023 0.000 0.989 172 Y HN 0.002 nan 8.280 nan 0.000 0.527 173 M N -1.097 118.564 119.600 0.102 0.000 2.156 173 M HA -0.157 4.334 4.480 0.017 0.000 0.264 173 M C 2.521 178.798 176.300 -0.040 0.000 1.067 173 M CA 1.548 56.841 55.300 -0.013 0.000 1.131 173 M CB -0.405 32.125 32.600 -0.117 0.000 1.368 173 M HN 0.267 nan 8.290 nan 0.000 0.416 174 A N 0.490 123.292 122.820 -0.029 0.000 1.933 174 A HA -0.202 4.128 4.320 0.017 0.000 0.218 174 A C 1.876 179.428 177.584 -0.053 0.000 1.175 174 A CA 2.271 54.281 52.037 -0.046 0.000 0.628 174 A CB -0.943 18.036 19.000 -0.036 0.000 0.814 174 A HN 0.512 nan 8.150 nan 0.000 0.444 175 N N -0.084 118.581 118.700 -0.058 0.000 2.142 175 N HA -0.022 4.728 4.740 0.017 0.000 0.186 175 N C 1.704 177.190 175.510 -0.040 0.000 1.023 175 N CA 1.695 54.706 53.050 -0.066 0.000 0.852 175 N CB -0.309 38.109 38.487 -0.114 0.000 0.998 175 N HN 0.353 nan 8.380 nan 0.000 0.424 176 A N -0.084 122.725 122.820 -0.019 0.000 1.929 176 A HA 0.029 4.360 4.320 0.017 0.000 0.216 176 A C 1.993 179.556 177.584 -0.035 0.000 1.176 176 A CA 1.058 53.088 52.037 -0.012 0.000 0.628 176 A CB -0.273 18.732 19.000 0.008 0.000 0.816 176 A HN 0.352 nan 8.150 nan 0.000 0.444 177 M N -0.719 118.850 119.600 -0.053 0.000 2.465 177 M HA 0.127 4.617 4.480 0.017 0.000 0.249 177 M C 2.038 178.295 176.300 -0.072 0.000 1.130 177 M CA 0.533 55.790 55.300 -0.071 0.000 1.067 177 M CB 0.066 32.607 32.600 -0.099 0.000 1.394 177 M HN 0.435 nan 8.290 nan 0.000 0.483 178 G N 2.392 111.154 108.800 -0.064 0.000 2.459 178 G HA2 -0.177 3.793 3.960 0.017 0.000 0.217 178 G HA3 -0.177 3.793 3.960 0.017 0.000 0.217 178 G C -0.897 173.969 174.900 -0.056 0.000 1.183 178 G CA 0.747 45.810 45.100 -0.061 0.000 0.776 178 G HN 0.325 nan 8.290 nan 0.000 0.552 179 P HA -0.099 nan 4.420 nan 0.000 0.217 179 P C 1.536 178.808 177.300 -0.046 0.000 1.148 179 P CA 1.517 64.591 63.100 -0.042 0.000 0.828 179 P CB -0.075 31.604 31.700 -0.035 0.000 0.783 180 E N -0.857 119.311 120.200 -0.053 0.000 2.476 180 E HA 0.132 4.492 4.350 0.017 0.000 0.191 180 E C 0.789 177.348 176.600 -0.069 0.000 1.064 180 E CA 0.582 56.947 56.400 -0.058 0.000 0.866 180 E CB -0.767 28.896 29.700 -0.061 0.000 0.952 180 E HN 0.185 nan 8.360 nan 0.000 0.492 181 G N 0.381 109.138 108.800 -0.070 0.000 2.131 181 G HA2 -0.207 3.763 3.960 0.017 0.000 0.201 181 G HA3 -0.207 3.763 3.960 0.017 0.000 0.201 181 G C -0.114 174.729 174.900 -0.096 0.000 1.000 181 G CA 0.050 45.103 45.100 -0.078 0.000 0.680 181 G HN 0.195 nan 8.290 nan 0.000 0.514 182 V N 0.542 120.396 119.914 -0.101 0.000 2.555 182 V HA 0.684 4.814 4.120 0.017 0.000 0.302 182 V C 0.589 176.617 176.094 -0.110 0.000 1.038 182 V CA -0.941 61.286 62.300 -0.121 0.000 0.887 182 V CB 1.720 33.458 31.823 -0.141 0.000 0.991 182 V HN 0.378 nan 8.190 nan 0.000 0.434 183 R N 2.417 122.849 120.500 -0.113 0.000 2.540 183 R HA 0.845 5.195 4.340 0.017 0.000 0.287 183 R C -1.473 174.769 176.300 -0.095 0.000 0.980 183 R CA -0.687 55.355 56.100 -0.096 0.000 0.966 183 R CB 2.170 32.412 30.300 -0.097 0.000 1.106 183 R HN 0.510 nan 8.270 nan 0.000 0.480 184 V N 2.806 122.683 119.914 -0.061 0.000 2.623 184 V HA 0.431 4.562 4.120 0.017 0.000 0.304 184 V C -0.605 175.508 176.094 0.032 0.000 1.054 184 V CA -0.917 61.373 62.300 -0.016 0.000 0.882 184 V CB 1.785 33.592 31.823 -0.027 0.000 1.002 184 V HN 0.810 nan 8.190 nan 0.000 0.424 185 N N 1.753 120.488 118.700 0.058 0.000 2.774 185 N HA 0.880 5.630 4.740 0.017 0.000 0.264 185 N C -0.794 174.736 175.510 0.032 0.000 1.415 185 N CA -0.425 52.648 53.050 0.037 0.000 0.815 185 N CB 2.723 41.211 38.487 0.002 0.000 1.514 185 N HN 0.803 nan 8.380 nan 0.000 0.523 186 A N 0.230 123.052 122.820 0.003 0.000 2.479 186 A HA 0.794 5.125 4.320 0.017 0.000 0.296 186 A C -1.108 176.460 177.584 -0.027 0.000 1.121 186 A CA -0.537 51.483 52.037 -0.029 0.000 0.743 186 A CB 1.173 20.146 19.000 -0.044 0.000 1.323 186 A HN 0.546 nan 8.150 nan 0.000 0.415 187 I N 0.959 121.515 120.570 -0.024 0.000 2.406 187 I HA 0.323 4.503 4.170 0.017 0.000 0.290 187 I C 0.270 176.366 176.117 -0.035 0.000 0.999 187 I CA -0.332 60.958 61.300 -0.018 0.000 1.124 187 I CB 2.114 40.129 38.000 0.025 0.000 1.289 187 I HN 0.526 nan 8.210 nan 0.000 0.441 188 S N 5.989 121.633 115.700 -0.092 0.000 2.464 188 S HA 0.608 5.088 4.470 0.017 0.000 0.313 188 S C -0.002 174.618 174.600 0.033 0.000 1.078 188 S CA -0.575 57.582 58.200 -0.073 0.000 1.096 188 S CB 0.068 63.110 63.200 -0.262 0.000 1.032 188 S HN 0.634 nan 8.310 nan 0.000 0.498 189 A N 3.977 126.857 122.820 0.101 0.000 2.302 189 A HA 0.751 5.081 4.320 0.017 0.000 0.285 189 A C 0.897 178.592 177.584 0.186 0.000 1.105 189 A CA -0.246 51.864 52.037 0.121 0.000 0.816 189 A CB 0.233 19.293 19.000 0.100 0.000 1.067 189 A HN 0.877 nan 8.150 nan 0.000 0.489 190 G N 0.453 109.336 108.800 0.137 0.000 2.616 190 G HA2 0.511 4.481 3.960 0.017 0.000 0.268 190 G HA3 0.511 4.481 3.960 0.017 0.000 0.268 190 G C -2.440 172.541 174.900 0.135 0.000 1.213 190 G CA -1.159 44.019 45.100 0.129 0.000 0.926 190 G HN 0.612 nan 8.290 nan 0.000 0.523 191 P HA 0.265 nan 4.420 nan 0.000 0.267 191 P C -0.686 176.698 177.300 0.140 0.000 1.205 191 P CA 0.396 63.557 63.100 0.102 0.000 0.765 191 P CB 0.905 32.582 31.700 -0.037 0.000 0.828 192 I N 2.189 122.901 120.570 0.238 0.000 2.619 192 I HA 0.312 4.492 4.170 0.017 0.000 0.292 192 I C 0.386 176.638 176.117 0.224 0.000 1.100 192 I CA -1.289 60.120 61.300 0.182 0.000 1.043 192 I CB 2.638 40.688 38.000 0.083 0.000 1.239 192 I HN 0.124 nan 8.210 nan 0.000 0.420 193 R N 4.230 124.855 120.500 0.208 0.000 2.357 193 R HA 0.312 4.662 4.340 0.017 0.000 0.330 193 R C -0.376 175.903 176.300 -0.036 0.000 1.102 193 R CA 0.188 56.358 56.100 0.116 0.000 0.974 193 R CB -0.097 30.302 30.300 0.166 0.000 1.002 193 R HN 0.788 nan 8.270 nan 0.000 0.463 194 T N -0.337 114.122 114.554 -0.159 0.000 2.858 194 T HA 0.321 4.681 4.350 0.017 0.000 0.285 194 T C 1.242 175.849 174.700 -0.155 0.000 1.052 194 T CA -0.986 61.036 62.100 -0.130 0.000 1.009 194 T CB 0.865 69.664 68.868 -0.115 0.000 1.241 194 T HN 0.363 nan 8.240 nan 0.000 0.542 195 L N 0.684 121.846 121.223 -0.102 0.000 2.012 195 L HA -0.012 4.338 4.340 0.017 0.000 0.210 195 L C 3.175 179.981 176.870 -0.106 0.000 1.073 195 L CA 2.012 56.801 54.840 -0.084 0.000 0.748 195 L CB -0.865 41.167 42.059 -0.045 0.000 0.891 195 L HN 0.964 nan 8.230 nan 0.000 0.431 196 A N -0.442 122.315 122.820 -0.106 0.000 1.972 196 A HA -0.174 4.157 4.320 0.017 0.000 0.219 196 A C 2.478 179.942 177.584 -0.200 0.000 1.169 196 A CA 1.573 53.547 52.037 -0.104 0.000 0.635 196 A CB -0.753 18.206 19.000 -0.070 0.000 0.810 196 A HN 0.436 nan 8.150 nan 0.000 0.446 197 A N -0.261 122.345 122.820 -0.356 0.000 1.978 197 A HA -0.096 4.234 4.320 0.017 0.000 0.220 197 A C 2.311 179.534 177.584 -0.603 0.000 1.170 197 A CA 1.980 53.585 52.037 -0.720 0.000 0.636 197 A CB -0.810 17.422 19.000 -1.280 0.000 0.810 197 A HN 0.471 nan 8.150 nan 0.000 0.448 198 S N -0.454 115.045 115.700 -0.335 0.000 2.469 198 S HA -0.026 4.454 4.470 0.017 0.000 0.238 198 S C 1.798 176.350 174.600 -0.079 0.000 0.998 198 S CA 0.814 58.924 58.200 -0.151 0.000 0.957 198 S CB -0.338 62.809 63.200 -0.089 0.000 0.764 198 S HN 0.777 nan 8.310 nan 0.000 0.514 199 G N 0.770 109.515 108.800 -0.092 0.000 2.744 199 G HA2 0.178 4.148 3.960 0.017 0.000 0.211 199 G HA3 0.178 4.148 3.960 0.017 0.000 0.211 199 G C 0.376 175.262 174.900 -0.023 0.000 1.143 199 G CA -0.141 44.929 45.100 -0.049 0.000 0.788 199 G HN 0.435 nan 8.290 nan 0.000 0.534 200 I N 1.203 121.770 120.570 -0.005 0.000 2.325 200 I HA 0.191 4.371 4.170 0.017 0.000 0.291 200 I C 0.221 176.409 176.117 0.119 0.000 1.019 200 I CA -0.980 60.369 61.300 0.081 0.000 1.302 200 I CB 1.433 39.533 38.000 0.167 0.000 1.401 200 I HN -0.214 nan 8.210 nan 0.000 0.485 201 K N 6.096 126.552 120.400 0.094 0.000 2.437 201 K HA -0.088 4.242 4.320 0.017 0.000 0.277 201 K C -0.193 176.467 176.600 0.100 0.000 1.073 201 K CA 0.770 57.107 56.287 0.083 0.000 1.105 201 K CB -0.042 32.498 32.500 0.067 0.000 0.881 201 K HN 0.615 nan 8.250 nan 0.000 0.475 202 D N 3.205 123.662 120.400 0.094 0.000 2.835 202 D HA -0.247 4.403 4.640 0.017 0.000 0.230 202 D C 0.561 176.909 176.300 0.080 0.000 1.130 202 D CA 0.719 54.762 54.000 0.073 0.000 0.738 202 D CB -1.718 39.106 40.800 0.041 0.000 1.090 202 D HN 0.629 nan 8.370 nan 0.000 0.433 203 F N 0.923 120.872 119.950 -0.001 0.000 2.161 203 F HA -0.116 4.420 4.527 0.015 0.000 0.300 203 F C 2.336 178.128 175.800 -0.014 0.000 1.089 203 F CA 1.934 59.925 58.000 -0.015 0.000 1.282 203 F CB -0.011 38.973 39.000 -0.026 0.000 1.010 203 F HN 0.046 nan 8.300 nan 0.000 0.485 204 R N 0.608 121.075 120.500 -0.056 0.000 2.152 204 R HA -0.156 4.194 4.340 0.017 0.000 0.232 204 R C 2.030 178.231 176.300 -0.164 0.000 1.117 204 R CA 1.503 57.530 56.100 -0.122 0.000 0.981 204 R CB -0.120 30.189 30.300 0.016 0.000 0.870 204 R HN 0.318 nan 8.270 nan 0.000 0.451 205 K N -0.349 119.978 120.400 -0.122 0.000 2.116 205 K HA -0.029 4.301 4.320 0.017 0.000 0.203 205 K C 2.116 178.648 176.600 -0.113 0.000 1.052 205 K CA 1.330 57.566 56.287 -0.085 0.000 0.952 205 K CB -0.011 32.461 32.500 -0.047 0.000 0.729 205 K HN 0.154 nan 8.250 nan 0.000 0.446 206 M N 0.493 119.969 119.600 -0.206 0.000 2.086 206 M HA -0.185 4.305 4.480 0.017 0.000 0.261 206 M C 2.134 178.269 176.300 -0.274 0.000 1.067 206 M CA 1.310 56.481 55.300 -0.214 0.000 1.116 206 M CB -0.337 32.100 32.600 -0.271 0.000 1.348 206 M HN 0.068 nan 8.290 nan 0.000 0.407 207 L N 0.605 121.544 121.223 -0.473 0.000 1.971 207 L HA -0.180 4.170 4.340 0.017 0.000 0.215 207 L C 2.637 179.396 176.870 -0.184 0.000 1.072 207 L CA 2.382 56.992 54.840 -0.383 0.000 0.758 207 L CB -0.955 40.836 42.059 -0.447 0.000 0.889 207 L HN 0.271 nan 8.230 nan 0.000 0.433 208 A N -2.011 120.734 122.820 -0.125 0.000 1.972 208 A HA -0.288 4.043 4.320 0.017 0.000 0.219 208 A C 2.238 179.822 177.584 -0.001 0.000 1.169 208 A CA 1.766 53.774 52.037 -0.049 0.000 0.635 208 A CB -0.946 18.038 19.000 -0.026 0.000 0.810 208 A HN 0.722 nan 8.150 nan 0.000 0.446 209 H N -0.725 118.299 119.070 -0.076 0.000 2.326 209 H HA -0.132 4.433 4.556 0.015 0.000 0.301 209 H C 2.008 177.342 175.328 0.011 0.000 1.081 209 H CA 2.150 58.187 56.048 -0.020 0.000 1.334 209 H CB -0.693 29.063 29.762 -0.009 0.000 1.385 209 H HN 0.398 nan 8.280 nan 0.000 0.504 210 C N 0.759 119.961 119.300 -0.162 0.000 2.413 210 C HA -0.123 4.347 4.460 0.017 0.000 0.276 210 C C 2.639 177.566 174.990 -0.106 0.000 1.248 210 C CA 1.356 60.229 59.018 -0.242 0.000 1.742 210 C CB -0.801 26.686 27.740 -0.422 0.000 2.017 210 C HN 0.766 nan 8.230 nan 0.000 0.481 211 E N 0.866 121.012 120.200 -0.091 0.000 2.097 211 E HA -0.235 4.126 4.350 0.017 0.000 0.196 211 E C 2.127 178.704 176.600 -0.038 0.000 1.000 211 E CA 1.562 57.933 56.400 -0.050 0.000 0.804 211 E CB -0.141 29.533 29.700 -0.043 0.000 0.740 211 E HN 0.638 nan 8.360 nan 0.000 0.454 212 A N 0.367 123.152 122.820 -0.057 0.000 1.970 212 A HA -0.048 4.282 4.320 0.017 0.000 0.216 212 A C 2.161 179.711 177.584 -0.057 0.000 1.170 212 A CA 1.245 53.254 52.037 -0.048 0.000 0.645 212 A CB -0.068 18.909 19.000 -0.037 0.000 0.816 212 A HN 0.308 nan 8.150 nan 0.000 0.447 213 V N -3.652 116.207 119.914 -0.092 0.000 3.643 213 V HA 0.175 4.305 4.120 0.017 0.000 0.280 213 V C 0.635 176.726 176.094 -0.005 0.000 1.351 213 V CA 0.369 62.626 62.300 -0.073 0.000 1.073 213 V CB -0.888 30.843 31.823 -0.153 0.000 0.863 213 V HN 0.185 nan 8.190 nan 0.000 0.436 214 T N 3.749 118.350 114.554 0.078 0.000 2.916 214 T HA 0.207 4.567 4.350 0.017 0.000 0.303 214 T C -1.335 173.383 174.700 0.029 0.000 1.025 214 T CA -0.043 62.122 62.100 0.108 0.000 1.142 214 T CB 1.216 70.156 68.868 0.120 0.000 0.947 214 T HN 0.275 nan 8.240 nan 0.000 0.544 215 P HA -0.144 nan 4.420 nan 0.000 0.216 215 P C 1.491 178.791 177.300 0.001 0.000 1.157 215 P CA 1.139 64.235 63.100 -0.007 0.000 0.880 215 P CB -0.189 31.502 31.700 -0.015 0.000 0.791 216 I N -5.302 115.275 120.570 0.012 0.000 3.444 216 I HA 0.132 4.312 4.170 0.017 0.000 0.287 216 I C 0.040 176.161 176.117 0.007 0.000 1.302 216 I CA 0.268 61.574 61.300 0.009 0.000 1.368 216 I CB -0.453 37.555 38.000 0.013 0.000 1.048 216 I HN -0.195 nan 8.210 nan 0.000 0.487 217 R N 2.044 122.549 120.500 0.007 0.000 3.525 217 R HA -0.177 4.173 4.340 0.017 0.000 0.276 217 R C -0.470 175.831 176.300 0.001 0.000 1.116 217 R CA 1.208 57.309 56.100 0.002 0.000 0.745 217 R CB -2.162 28.137 30.300 -0.003 0.000 1.185 217 R HN 0.869 nan 8.270 nan 0.000 0.454 218 R N -2.866 117.637 120.500 0.005 0.000 2.716 218 R HA 0.480 4.830 4.340 0.017 0.000 0.271 218 R C -0.536 175.765 176.300 0.003 0.000 1.028 218 R CA -0.617 55.484 56.100 0.003 0.000 0.883 218 R CB 0.800 31.104 30.300 0.007 0.000 1.250 218 R HN -0.007 nan 8.270 nan 0.000 0.465 219 T N -0.939 113.613 114.554 -0.003 0.000 2.874 219 T HA 0.472 4.832 4.350 0.017 0.000 0.281 219 T C 0.910 175.620 174.700 0.016 0.000 0.994 219 T CA -0.501 61.597 62.100 -0.004 0.000 1.015 219 T CB 1.310 70.166 68.868 -0.019 0.000 1.028 219 T HN 0.674 nan 8.240 nan 0.000 0.523 220 V N -0.147 119.783 119.914 0.026 0.000 3.133 220 V HA 0.708 4.838 4.120 0.017 0.000 0.305 220 V C 0.445 176.563 176.094 0.041 0.000 1.084 220 V CA -0.496 61.827 62.300 0.037 0.000 1.089 220 V CB 0.476 32.328 31.823 0.048 0.000 1.073 220 V HN 1.283 nan 8.190 nan 0.000 0.477 221 T N 0.184 114.763 114.554 0.043 0.000 2.949 221 T HA 0.551 4.911 4.350 0.017 0.000 0.287 221 T C 1.110 175.842 174.700 0.053 0.000 1.034 221 T CA -0.133 61.995 62.100 0.046 0.000 1.018 221 T CB 1.462 70.355 68.868 0.042 0.000 1.135 221 T HN 1.072 nan 8.240 nan 0.000 0.532 222 I N -1.526 119.078 120.570 0.057 0.000 2.567 222 I HA -0.017 4.163 4.170 0.017 0.000 0.257 222 I C 1.725 177.879 176.117 0.062 0.000 1.184 222 I CA 1.150 62.489 61.300 0.064 0.000 1.451 222 I CB -0.631 37.416 38.000 0.079 0.000 1.089 222 I HN 0.472 nan 8.210 nan 0.000 0.441 223 E N 1.768 122.001 120.200 0.056 0.000 2.072 223 E HA -0.149 4.211 4.350 0.017 0.000 0.190 223 E C 1.797 178.429 176.600 0.053 0.000 0.982 223 E CA 1.285 57.715 56.400 0.050 0.000 0.803 223 E CB -0.320 29.407 29.700 0.045 0.000 0.755 223 E HN 0.527 nan 8.360 nan 0.000 0.453 224 D N -0.056 120.375 120.400 0.051 0.000 2.097 224 D HA -0.109 4.541 4.640 0.017 0.000 0.195 224 D C 1.994 178.331 176.300 0.061 0.000 0.989 224 D CA 0.985 55.015 54.000 0.050 0.000 0.827 224 D CB -0.196 40.632 40.800 0.045 0.000 0.966 224 D HN 0.036 nan 8.370 nan 0.000 0.456 225 V N 1.052 121.004 119.914 0.063 0.000 2.358 225 V HA -0.120 4.010 4.120 0.017 0.000 0.246 225 V C 2.563 178.704 176.094 0.078 0.000 1.047 225 V CA 1.928 64.269 62.300 0.070 0.000 1.035 225 V CB -0.970 30.892 31.823 0.065 0.000 0.658 225 V HN 0.221 nan 8.190 nan 0.000 0.452 226 G N 0.268 109.111 108.800 0.072 0.000 2.446 226 G HA2 -0.281 3.689 3.960 0.017 0.000 0.217 226 G HA3 -0.281 3.689 3.960 0.017 0.000 0.217 226 G C 1.459 176.420 174.900 0.101 0.000 1.168 226 G CA 0.976 46.121 45.100 0.074 0.000 0.771 226 G HN 0.498 nan 8.290 nan 0.000 0.551 227 N N 0.786 119.548 118.700 0.104 0.000 2.120 227 N HA -0.072 4.678 4.740 0.017 0.000 0.188 227 N C 2.538 178.162 175.510 0.189 0.000 1.024 227 N CA 1.290 54.429 53.050 0.148 0.000 0.852 227 N CB -0.412 38.142 38.487 0.113 0.000 1.003 227 N HN 0.203 nan 8.380 nan 0.000 0.424 228 S N 0.624 116.411 115.700 0.145 0.000 2.399 228 S HA -0.018 4.462 4.470 0.017 0.000 0.231 228 S C 2.024 176.761 174.600 0.228 0.000 1.022 228 S CA 0.983 59.291 58.200 0.181 0.000 0.983 228 S CB -0.168 63.106 63.200 0.123 0.000 0.803 228 S HN 0.494 nan 8.310 nan 0.000 0.480 229 A N 1.562 124.482 122.820 0.166 0.000 1.898 229 A HA 0.159 4.489 4.320 0.017 0.000 0.216 229 A C 2.358 180.038 177.584 0.161 0.000 1.181 229 A CA 1.599 53.718 52.037 0.136 0.000 0.620 229 A CB -1.091 17.970 19.000 0.103 0.000 0.819 229 A HN 0.501 nan 8.150 nan 0.000 0.442 230 A N -0.843 122.103 122.820 0.210 0.000 1.883 230 A HA -0.080 4.250 4.320 0.017 0.000 0.217 230 A C 2.062 179.899 177.584 0.422 0.000 1.186 230 A CA 1.723 53.927 52.037 0.278 0.000 0.624 230 A CB -0.810 18.352 19.000 0.270 0.000 0.822 230 A HN 0.784 nan 8.150 nan 0.000 0.444 231 F N 0.636 120.730 119.950 0.240 0.000 2.095 231 F HA -0.159 4.375 4.527 0.013 0.000 0.298 231 F C 1.785 177.598 175.800 0.022 0.000 1.104 231 F CA 1.910 59.928 58.000 0.030 0.000 1.232 231 F CB -0.396 38.561 39.000 -0.071 0.000 0.987 231 F HN 0.127 nan 8.300 nan 0.000 0.475 232 L N -0.652 120.503 121.223 -0.113 0.000 2.362 232 L HA -0.210 4.140 4.340 0.017 0.000 0.219 232 L C 1.830 178.594 176.870 -0.177 0.000 1.134 232 L CA 0.574 55.265 54.840 -0.249 0.000 0.807 232 L CB -0.622 41.415 42.059 -0.037 0.000 0.927 232 L HN 0.301 nan 8.230 nan 0.000 0.447 233 C N -1.067 118.191 119.300 -0.069 0.000 2.906 233 C HA 0.157 4.627 4.460 0.017 0.000 0.274 233 C C 1.593 176.564 174.990 -0.032 0.000 1.257 233 C CA -0.481 58.513 59.018 -0.040 0.000 1.695 233 C CB -1.077 26.675 27.740 0.021 0.000 1.958 233 C HN 0.508 nan 8.230 nan 0.000 0.619 234 S N 0.220 115.890 115.700 -0.051 0.000 2.713 234 S HA 0.325 4.805 4.470 0.017 0.000 0.283 234 S C 0.282 174.818 174.600 -0.107 0.000 1.161 234 S CA -0.218 57.984 58.200 0.003 0.000 0.999 234 S CB 0.853 64.164 63.200 0.184 0.000 1.039 234 S HN 0.220 nan 8.310 nan 0.000 0.548 235 D N 0.584 120.953 120.400 -0.053 0.000 2.350 235 D HA 0.028 4.678 4.640 0.017 0.000 0.216 235 D C 1.603 177.836 176.300 -0.111 0.000 0.968 235 D CA 0.547 54.499 54.000 -0.079 0.000 0.894 235 D CB -0.394 40.383 40.800 -0.038 0.000 0.909 235 D HN 0.500 nan 8.370 nan 0.000 0.520 236 L N 0.492 121.627 121.223 -0.147 0.000 2.191 236 L HA -0.106 4.244 4.340 0.017 0.000 0.212 236 L C 1.754 178.496 176.870 -0.215 0.000 1.103 236 L CA 1.053 55.815 54.840 -0.131 0.000 0.769 236 L CB -0.363 41.637 42.059 -0.098 0.000 0.908 236 L HN 0.013 nan 8.230 nan 0.000 0.438 237 S N -0.944 114.458 115.700 -0.497 0.000 2.573 237 S HA 0.338 4.818 4.470 0.017 0.000 0.244 237 S C 1.604 176.050 174.600 -0.258 0.000 0.984 237 S CA 0.072 57.946 58.200 -0.544 0.000 1.001 237 S CB 0.515 63.083 63.200 -1.053 0.000 0.788 237 S HN 0.223 nan 8.310 nan 0.000 0.456 238 A N 1.617 124.339 122.820 -0.164 0.000 2.076 238 A HA 0.135 4.465 4.320 0.017 0.000 0.220 238 A C 2.042 179.578 177.584 -0.080 0.000 1.160 238 A CA 1.377 53.348 52.037 -0.110 0.000 0.653 238 A CB -1.168 17.785 19.000 -0.079 0.000 0.801 238 A HN 0.727 nan 8.150 nan 0.000 0.455 239 G N -1.170 107.593 108.800 -0.062 0.000 3.088 239 G HA2 0.382 4.352 3.960 0.017 0.000 0.212 239 G HA3 0.382 4.352 3.960 0.017 0.000 0.212 239 G C 0.299 175.178 174.900 -0.034 0.000 1.173 239 G CA -0.037 45.041 45.100 -0.037 0.000 0.779 239 G HN 0.417 nan 8.290 nan 0.000 0.540 240 I N 0.585 121.121 120.570 -0.056 0.000 2.418 240 I HA 0.485 4.665 4.170 0.017 0.000 0.287 240 I C -0.670 175.415 176.117 -0.054 0.000 1.008 240 I CA -0.474 60.802 61.300 -0.041 0.000 1.104 240 I CB 2.221 40.202 38.000 -0.031 0.000 1.264 240 I HN -0.059 nan 8.210 nan 0.000 0.438 241 S N 3.237 118.915 115.700 -0.036 0.000 2.533 241 S HA 0.641 5.121 4.470 0.017 0.000 0.271 241 S C 0.295 174.880 174.600 -0.024 0.000 1.143 241 S CA 0.286 58.463 58.200 -0.038 0.000 0.891 241 S CB 1.716 64.886 63.200 -0.049 0.000 1.105 241 S HN 1.093 nan 8.310 nan 0.000 0.468 242 G N 2.085 110.877 108.800 -0.014 0.000 2.148 242 G HA2 -0.209 3.762 3.960 0.017 0.000 0.254 242 G HA3 -0.209 3.762 3.960 0.017 0.000 0.254 242 G C -0.193 174.711 174.900 0.006 0.000 0.981 242 G CA 0.800 45.898 45.100 -0.004 0.000 0.670 242 G HN 0.766 nan 8.290 nan 0.000 0.528 243 E N -0.471 119.733 120.200 0.008 0.000 2.242 243 E HA 0.624 4.984 4.350 0.017 0.000 0.275 243 E C -0.044 176.559 176.600 0.005 0.000 1.002 243 E CA -0.620 55.787 56.400 0.013 0.000 0.841 243 E CB 1.608 31.320 29.700 0.020 0.000 1.109 243 E HN 0.277 nan 8.360 nan 0.000 0.394 244 V N 4.705 124.613 119.914 -0.010 0.000 2.313 244 V HA 0.271 4.401 4.120 0.017 0.000 0.278 244 V C -0.633 175.387 176.094 -0.123 0.000 1.017 244 V CA -0.837 61.418 62.300 -0.075 0.000 0.823 244 V CB 1.315 33.074 31.823 -0.107 0.000 1.010 244 V HN 0.510 nan 8.190 nan 0.000 0.443 245 V N 4.949 124.810 119.914 -0.088 0.000 2.406 245 V HA 0.298 4.428 4.120 0.017 0.000 0.272 245 V C -0.005 176.026 176.094 -0.106 0.000 1.043 245 V CA -0.662 61.618 62.300 -0.033 0.000 0.915 245 V CB 0.824 32.676 31.823 0.048 0.000 0.988 245 V HN 0.850 nan 8.190 nan 0.000 0.466 246 H N 3.068 122.161 119.070 0.037 0.000 2.819 246 H HA 0.356 4.914 4.556 0.003 0.000 0.303 246 H C -0.009 175.344 175.328 0.042 0.000 1.058 246 H CA -0.186 55.884 56.048 0.037 0.000 1.471 246 H CB 0.918 30.697 29.762 0.028 0.000 1.480 246 H HN 0.382 nan 8.280 nan 0.000 0.517 247 V N 4.158 124.144 119.914 0.120 0.000 2.294 247 V HA 0.078 4.208 4.120 0.017 0.000 0.258 247 V C -0.022 176.132 176.094 0.101 0.000 1.080 247 V CA -0.371 61.986 62.300 0.095 0.000 1.128 247 V CB 0.084 31.950 31.823 0.073 0.000 1.323 247 V HN 0.896 nan 8.190 nan 0.000 0.498 248 D N 0.544 121.017 120.400 0.121 0.000 2.563 248 D HA 0.195 4.846 4.640 0.017 0.000 0.237 248 D C 1.327 177.693 176.300 0.110 0.000 1.282 248 D CA 0.263 54.333 54.000 0.116 0.000 0.816 248 D CB 0.650 41.541 40.800 0.152 0.000 1.066 248 D HN 0.486 nan 8.370 nan 0.000 0.501 249 G N 0.294 109.145 108.800 0.085 0.000 2.168 249 G HA2 -0.106 3.864 3.960 0.017 0.000 0.257 249 G HA3 -0.106 3.864 3.960 0.017 0.000 0.257 249 G C 1.211 176.150 174.900 0.065 0.000 0.997 249 G CA 0.592 45.731 45.100 0.066 0.000 0.708 249 G HN 1.463 nan 8.290 nan 0.000 0.520 250 G N -1.678 107.165 108.800 0.071 0.000 2.157 250 G HA2 -0.170 3.800 3.960 0.017 0.000 0.239 250 G HA3 -0.170 3.800 3.960 0.017 0.000 0.239 250 G C 0.948 175.868 174.900 0.033 0.000 0.982 250 G CA 1.022 46.141 45.100 0.031 0.000 0.650 250 G HN 1.567 nan 8.290 nan 0.000 0.527 251 F N 2.753 122.678 119.950 -0.043 0.000 2.126 251 F HA -0.105 4.431 4.527 0.014 0.000 0.299 251 F C 2.647 178.405 175.800 -0.071 0.000 1.096 251 F CA 2.729 60.697 58.000 -0.055 0.000 1.255 251 F CB -0.249 38.727 39.000 -0.041 0.000 0.997 251 F HN 0.472 nan 8.300 nan 0.000 0.479 252 S N 0.612 116.323 115.700 0.018 0.000 2.447 252 S HA -0.151 4.330 4.470 0.017 0.000 0.233 252 S C 1.558 176.027 174.600 -0.218 0.000 1.006 252 S CA 1.015 59.143 58.200 -0.120 0.000 0.957 252 S CB -1.211 61.922 63.200 -0.111 0.000 0.773 252 S HN 0.509 nan 8.310 nan 0.000 0.507 253 I N -0.383 120.069 120.570 -0.197 0.000 3.875 253 I HA 0.626 4.807 4.170 0.017 0.000 0.329 253 I C 0.575 176.591 176.117 -0.168 0.000 1.295 253 I CA -1.140 60.057 61.300 -0.171 0.000 1.129 253 I CB -0.526 37.392 38.000 -0.137 0.000 1.008 253 I HN 0.328 nan 8.210 nan 0.000 0.413 254 A N 0.883 123.564 122.820 -0.231 0.000 2.346 254 A HA 0.986 5.316 4.320 0.017 0.000 0.313 254 A C -0.498 176.944 177.584 -0.238 0.000 1.140 254 A CA -0.142 51.770 52.037 -0.208 0.000 0.826 254 A CB 1.198 20.080 19.000 -0.198 0.000 1.332 254 A HN 0.549 nan 8.150 nan 0.000 0.457 255 A N -0.176 122.543 122.820 -0.167 0.000 2.547 255 A HA 0.642 4.972 4.320 0.017 0.000 0.297 255 A C -0.009 177.519 177.584 -0.094 0.000 1.056 255 A CA -0.058 51.895 52.037 -0.139 0.000 0.688 255 A CB 0.392 19.329 19.000 -0.105 0.000 1.282 255 A HN 1.672 nan 8.150 nan 0.000 0.400 256 M N 0.802 120.361 119.600 -0.069 0.000 2.682 256 M HA -0.257 4.233 4.480 0.017 0.000 0.196 256 M C 0.830 177.109 176.300 -0.035 0.000 0.542 256 M CA 1.081 56.360 55.300 -0.035 0.000 0.593 256 M CB -1.782 30.801 32.600 -0.028 0.000 2.183 256 M HN 0.932 nan 8.290 nan 0.000 0.663 257 N N 1.244 119.911 118.700 -0.054 0.000 2.223 257 N HA -0.121 4.630 4.740 0.017 0.000 0.185 257 N C 0.557 176.054 175.510 -0.021 0.000 1.016 257 N CA 1.047 54.068 53.050 -0.049 0.000 0.863 257 N CB 0.017 38.460 38.487 -0.073 0.000 0.983 257 N HN 0.558 nan 8.380 nan 0.000 0.429 258 E N 3.103 123.304 120.200 0.002 0.000 1.985 258 E HA -0.011 4.349 4.350 0.017 0.000 0.268 258 E C 0.223 176.832 176.600 0.017 0.000 1.219 258 E CA -0.000 56.415 56.400 0.025 0.000 0.942 258 E CB -0.038 29.706 29.700 0.074 0.000 1.045 258 E HN 0.225 nan 8.360 nan 0.000 0.413 259 L N 0.000 121.227 121.223 0.006 0.000 2.949 259 L HA 0.000 4.350 4.340 0.017 0.000 0.249 259 L CA 0.000 54.841 54.840 0.002 0.000 0.813 259 L CB 0.000 42.060 42.059 0.001 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502